REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bg1_1_A DATA FIRST_RESID 136 DATA SEQUENCE VVTEKQQMLE QHLQDVRKRV QDLEQKMKVV ENLQDDFDFN YKTLKSQGDX DATA SEQUENCE XXXXXXXXSV TRQKMQQLEQ MLTALDQMRR SIVSELAGLL SAMEYVQKTL DATA SEQUENCE TDEELADWKR RQQIACIGGP PNICLDRLEN WITSLAESQL QTRQQIKKLE DATA SEQUENCE ELQQKVSYKG DPIVQHRPML EERIVELFRN LMKSAFVVER QPCMPMHPDR DATA SEQUENCE PLVIKTGVQF TTKVRLLVKF PELNYQLKIK VCIDKDSGDV AALRGSRKFN DATA SEQUENCE ILGTNTKVMN MEESNNGSLS AEFKHLTLRE QRCGNGGRAN CDASLIVTEE DATA SEQUENCE LHLITFETEV YHQGLKIDLE THSLPVVVIS NICQMPNAWA SILWYNMLTN DATA SEQUENCE NPKNVNFFTK PPIGTWDQVA EVLSWQFSST TKRGLSIEQL TTLAEKLLGP DATA SEQUENCE GVNYSGCQIT WAKFCKENMA GKGFSFWVWL DNIIDLVKKY ILALWNEGYI DATA SEQUENCE MGFISKERER AILSTKPPGT FLLRFSESSK EGGVTFTWVE KDISGSTQIQ DATA SEQUENCE SVEPYTKQQL NNMSFAEIIM GYKIMDATNI LVSPLVYLYP DIPKEEAFGK DATA SEQUENCE YCRXXXXXXX XXXXXXAAPX LKTKFICVTP F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 136 V HA 0.000 nan 4.120 nan 0.000 0.244 136 V C 0.000 176.120 176.094 0.043 0.000 1.182 136 V CA 0.000 62.315 62.300 0.025 0.000 1.235 136 V CB 0.000 31.837 31.823 0.023 0.000 1.184 137 V N 4.956 124.900 119.914 0.049 0.000 2.572 137 V HA 0.452 4.572 4.120 0.000 0.000 0.291 137 V C 1.001 177.133 176.094 0.063 0.000 1.039 137 V CA 0.840 63.185 62.300 0.075 0.000 1.055 137 V CB 1.124 32.995 31.823 0.080 0.000 0.969 137 V HN 1.130 nan 8.190 nan 0.000 0.482 138 T N 0.671 115.269 114.554 0.074 0.000 2.884 138 T HA 0.298 4.648 4.350 0.000 0.000 0.277 138 T C 0.938 175.660 174.700 0.037 0.000 0.976 138 T CA -0.211 61.919 62.100 0.049 0.000 0.956 138 T CB 1.474 70.371 68.868 0.049 0.000 1.113 138 T HN 0.729 nan 8.240 nan 0.000 0.554 139 E N -0.094 120.117 120.200 0.019 0.000 2.107 139 E HA -0.115 4.235 4.350 0.000 0.000 0.191 139 E C 2.043 178.632 176.600 -0.018 0.000 0.982 139 E CA 0.761 57.163 56.400 0.003 0.000 0.809 139 E CB -0.057 29.645 29.700 0.003 0.000 0.756 139 E HN 0.724 nan 8.360 nan 0.000 0.459 140 K N 0.410 120.802 120.400 -0.014 0.000 2.097 140 K HA -0.204 4.116 4.320 0.000 0.000 0.206 140 K C 2.087 178.633 176.600 -0.090 0.000 1.049 140 K CA 1.531 57.792 56.287 -0.042 0.000 0.933 140 K CB 0.063 32.548 32.500 -0.025 0.000 0.717 140 K HN 0.136 nan 8.250 nan 0.000 0.442 141 Q N -0.219 119.559 119.800 -0.036 0.000 2.167 141 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 141 Q C 2.208 178.189 176.000 -0.032 0.000 0.970 141 Q CA 0.948 56.731 55.803 -0.033 0.000 0.855 141 Q CB 0.135 29.005 28.738 0.220 0.000 0.911 141 Q HN 0.310 nan 8.270 nan 0.000 0.438 142 Q N -0.039 119.754 119.800 -0.012 0.000 2.061 142 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 142 Q C 2.089 178.014 176.000 -0.125 0.000 0.984 142 Q CA 1.203 56.992 55.803 -0.023 0.000 0.846 142 Q CB -0.142 28.586 28.738 -0.017 0.000 0.902 142 Q HN 0.436 nan 8.270 nan 0.000 0.421 143 M N 0.086 119.562 119.600 -0.206 0.000 2.117 143 M HA -0.126 4.354 4.480 0.000 0.000 0.262 143 M C 2.267 178.180 176.300 -0.645 0.000 1.065 143 M CA 0.886 55.925 55.300 -0.435 0.000 1.114 143 M CB -1.297 31.082 32.600 -0.368 0.000 1.361 143 M HN 0.174 nan 8.290 nan 0.000 0.408 144 L N 0.980 121.939 121.223 -0.439 0.000 1.989 144 L HA -0.205 4.135 4.340 0.000 0.000 0.211 144 L C 2.427 179.065 176.870 -0.388 0.000 1.071 144 L CA 2.254 56.820 54.840 -0.456 0.000 0.749 144 L CB -1.007 40.632 42.059 -0.701 0.000 0.890 144 L HN 0.289 nan 8.230 nan 0.000 0.431 145 E N -0.736 119.304 120.200 -0.268 0.000 2.085 145 E HA -0.300 4.050 4.350 0.000 0.000 0.194 145 E C 2.179 178.769 176.600 -0.016 0.000 0.994 145 E CA 1.652 58.053 56.400 0.001 0.000 0.801 145 E CB -0.379 29.445 29.700 0.206 0.000 0.743 145 E HN 0.580 nan 8.360 nan 0.000 0.453 146 Q N 0.055 119.800 119.800 -0.092 0.000 2.002 146 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 146 Q C 2.026 178.044 176.000 0.029 0.000 0.988 146 Q CA 2.497 58.266 55.803 -0.057 0.000 0.843 146 Q CB -0.717 27.942 28.738 -0.131 0.000 0.908 146 Q HN 0.713 nan 8.270 nan 0.000 0.420 147 H N -1.179 117.879 119.070 -0.021 0.000 2.387 147 H HA -0.142 4.414 4.556 0.000 0.000 0.299 147 H C 1.646 176.969 175.328 -0.009 0.000 1.099 147 H CA 0.753 56.791 56.048 -0.015 0.000 1.315 147 H CB 0.122 29.872 29.762 -0.019 0.000 1.380 147 H HN 0.161 nan 8.280 nan 0.000 0.513 148 L N 0.979 122.258 121.223 0.093 0.000 2.131 148 L HA -0.161 4.179 4.340 0.000 0.000 0.210 148 L C 2.233 179.154 176.870 0.085 0.000 1.092 148 L CA 1.502 56.385 54.840 0.072 0.000 0.759 148 L CB -0.732 41.358 42.059 0.051 0.000 0.903 148 L HN 0.322 nan 8.230 nan 0.000 0.435 149 Q N -1.021 118.828 119.800 0.081 0.000 2.083 149 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 149 Q C 1.735 177.774 176.000 0.065 0.000 0.969 149 Q CA 1.276 57.122 55.803 0.072 0.000 0.838 149 Q CB 0.066 28.842 28.738 0.064 0.000 0.900 149 Q HN 0.454 nan 8.270 nan 0.000 0.436 150 D N -0.075 120.369 120.400 0.074 0.000 2.123 150 D HA -0.145 4.495 4.640 0.000 0.000 0.196 150 D C 1.908 178.236 176.300 0.047 0.000 0.992 150 D CA 0.982 55.018 54.000 0.060 0.000 0.833 150 D CB -0.165 40.677 40.800 0.070 0.000 0.954 150 D HN 0.066 nan 8.370 nan 0.000 0.455 151 V N 0.760 120.707 119.914 0.056 0.000 2.343 151 V HA -0.235 3.885 4.120 0.000 0.000 0.247 151 V C 2.535 178.658 176.094 0.048 0.000 1.051 151 V CA 1.514 63.843 62.300 0.048 0.000 1.036 151 V CB -0.386 31.471 31.823 0.057 0.000 0.654 151 V HN 0.044 nan 8.190 nan 0.000 0.451 152 R N 0.679 121.212 120.500 0.056 0.000 2.091 152 R HA -0.204 4.137 4.340 0.000 0.000 0.238 152 R C 2.240 178.564 176.300 0.040 0.000 1.136 152 R CA 1.879 58.011 56.100 0.053 0.000 0.959 152 R CB -0.405 29.931 30.300 0.060 0.000 0.856 152 R HN 0.361 nan 8.270 nan 0.000 0.437 153 K N 0.382 120.804 120.400 0.037 0.000 2.002 153 K HA -0.057 4.263 4.320 0.000 0.000 0.209 153 K C 1.997 178.610 176.600 0.021 0.000 1.048 153 K CA 1.699 58.002 56.287 0.028 0.000 0.930 153 K CB -0.127 32.390 32.500 0.028 0.000 0.714 153 K HN 0.124 nan 8.250 nan 0.000 0.438 154 R N -0.152 120.361 120.500 0.020 0.000 2.105 154 R HA -0.105 4.235 4.340 0.000 0.000 0.239 154 R C 2.222 178.529 176.300 0.013 0.000 1.135 154 R CA 1.528 57.636 56.100 0.013 0.000 0.967 154 R CB -0.631 29.676 30.300 0.011 0.000 0.861 154 R HN 0.091 nan 8.270 nan 0.000 0.442 155 V N 1.274 121.199 119.914 0.019 0.000 2.427 155 V HA -0.245 3.875 4.120 0.000 0.000 0.248 155 V C 2.255 178.357 176.094 0.013 0.000 1.051 155 V CA 1.689 63.999 62.300 0.017 0.000 1.048 155 V CB -0.369 31.469 31.823 0.026 0.000 0.666 155 V HN 0.362 nan 8.190 nan 0.000 0.456 156 Q N -0.566 119.243 119.800 0.016 0.000 2.079 156 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 156 Q C 2.063 178.069 176.000 0.009 0.000 0.974 156 Q CA 1.698 57.508 55.803 0.013 0.000 0.840 156 Q CB -0.217 28.530 28.738 0.016 0.000 0.898 156 Q HN 0.591 nan 8.270 nan 0.000 0.430 157 D N 0.736 121.141 120.400 0.008 0.000 2.104 157 D HA -0.153 4.487 4.640 0.000 0.000 0.194 157 D C 1.882 178.184 176.300 0.003 0.000 0.994 157 D CA 1.011 55.014 54.000 0.005 0.000 0.830 157 D CB -0.142 40.661 40.800 0.004 0.000 0.959 157 D HN 0.199 nan 8.370 nan 0.000 0.452 158 L N 0.483 121.707 121.223 0.002 0.000 2.093 158 L HA -0.169 4.171 4.340 0.000 0.000 0.208 158 L C 2.386 179.256 176.870 -0.000 0.000 1.085 158 L CA 0.892 55.731 54.840 -0.000 0.000 0.755 158 L CB -0.146 41.913 42.059 -0.001 0.000 0.904 158 L HN -0.067 nan 8.230 nan 0.000 0.435 159 E N -0.310 119.891 120.200 0.001 0.000 2.110 159 E HA -0.244 4.106 4.350 0.000 0.000 0.193 159 E C 2.172 178.772 176.600 0.001 0.000 0.988 159 E CA 1.189 57.589 56.400 -0.000 0.000 0.804 159 E CB -0.028 29.672 29.700 0.001 0.000 0.745 159 E HN 0.219 nan 8.360 nan 0.000 0.458 160 Q N 0.719 120.521 119.800 0.002 0.000 2.020 160 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 160 Q C 1.970 177.971 176.000 0.002 0.000 0.982 160 Q CA 1.754 57.558 55.803 0.002 0.000 0.838 160 Q CB -0.188 28.551 28.738 0.003 0.000 0.899 160 Q HN 0.324 nan 8.270 nan 0.000 0.423 161 K N -0.429 119.972 120.400 0.001 0.000 2.211 161 K HA -0.109 4.211 4.320 0.000 0.000 0.204 161 K C 2.045 178.646 176.600 0.002 0.000 1.047 161 K CA 0.986 57.274 56.287 0.001 0.000 0.935 161 K CB -0.066 32.434 32.500 -0.001 0.000 0.728 161 K HN 0.202 nan 8.250 nan 0.000 0.452 162 M N 0.976 120.577 119.600 0.001 0.000 2.156 162 M HA -0.082 4.398 4.480 0.000 0.000 0.264 162 M C 1.807 178.109 176.300 0.005 0.000 1.067 162 M CA 1.572 56.873 55.300 0.002 0.000 1.131 162 M CB -0.548 32.051 32.600 -0.001 0.000 1.368 162 M HN 0.039 nan 8.290 nan 0.000 0.416 163 K N -0.134 120.268 120.400 0.004 0.000 2.057 163 K HA -0.097 4.223 4.320 0.000 0.000 0.207 163 K C 2.039 178.644 176.600 0.009 0.000 1.049 163 K CA 1.139 57.429 56.287 0.006 0.000 0.931 163 K CB -0.261 32.241 32.500 0.004 0.000 0.714 163 K HN 0.092 nan 8.250 nan 0.000 0.440 164 V N 0.738 120.657 119.914 0.008 0.000 2.295 164 V HA -0.224 3.896 4.120 0.000 0.000 0.246 164 V C 2.128 178.231 176.094 0.015 0.000 1.049 164 V CA 1.613 63.919 62.300 0.010 0.000 1.024 164 V CB -0.299 31.528 31.823 0.007 0.000 0.648 164 V HN 0.181 nan 8.190 nan 0.000 0.447 165 V N -0.487 119.435 119.914 0.013 0.000 2.515 165 V HA -0.220 3.900 4.120 0.000 0.000 0.250 165 V C 2.417 178.526 176.094 0.025 0.000 1.058 165 V CA 2.065 64.375 62.300 0.016 0.000 1.064 165 V CB -0.222 31.609 31.823 0.012 0.000 0.675 165 V HN 0.648 nan 8.190 nan 0.000 0.461 166 E N -0.037 120.177 120.200 0.023 0.000 2.028 166 E HA -0.218 4.132 4.350 0.000 0.000 0.191 166 E C 1.991 178.616 176.600 0.041 0.000 0.988 166 E CA 1.663 58.081 56.400 0.030 0.000 0.799 166 E CB -0.234 29.478 29.700 0.020 0.000 0.755 166 E HN 0.722 nan 8.360 nan 0.000 0.447 167 N N 0.711 119.431 118.700 0.033 0.000 2.069 167 N HA -0.186 4.554 4.740 0.000 0.000 0.191 167 N C 1.866 177.409 175.510 0.055 0.000 1.031 167 N CA 0.649 53.720 53.050 0.035 0.000 0.852 167 N CB -0.082 38.417 38.487 0.020 0.000 1.018 167 N HN 0.006 nan 8.380 nan 0.000 0.423 168 L N 1.529 122.785 121.223 0.055 0.000 2.083 168 L HA -0.175 4.165 4.340 0.000 0.000 0.209 168 L C 2.243 179.192 176.870 0.132 0.000 1.083 168 L CA 1.642 56.529 54.840 0.078 0.000 0.752 168 L CB -0.636 41.453 42.059 0.050 0.000 0.899 168 L HN 0.215 nan 8.230 nan 0.000 0.433 169 Q N -1.005 118.863 119.800 0.113 0.000 2.119 169 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 169 Q C 1.693 177.821 176.000 0.213 0.000 0.972 169 Q CA 1.791 57.693 55.803 0.165 0.000 0.847 169 Q CB 0.035 28.835 28.738 0.104 0.000 0.903 169 Q HN 0.548 nan 8.270 nan 0.000 0.433 170 D N 0.646 121.131 120.400 0.141 0.000 2.097 170 D HA -0.157 4.483 4.640 0.000 0.000 0.195 170 D C 1.464 177.859 176.300 0.160 0.000 0.989 170 D CA 1.278 55.356 54.000 0.130 0.000 0.827 170 D CB -0.318 40.530 40.800 0.080 0.000 0.966 170 D HN 0.298 nan 8.370 nan 0.000 0.456 171 D N -0.014 120.469 120.400 0.138 0.000 2.123 171 D HA -0.164 4.476 4.640 0.000 0.000 0.196 171 D C 1.885 178.314 176.300 0.215 0.000 0.992 171 D CA 0.502 54.581 54.000 0.131 0.000 0.833 171 D CB -0.540 40.318 40.800 0.096 0.000 0.954 171 D HN 0.207 nan 8.370 nan 0.000 0.455 172 F N 1.669 121.685 119.950 0.111 0.000 2.134 172 F HA -0.158 4.370 4.527 0.000 0.000 0.299 172 F C 1.898 177.803 175.800 0.175 0.000 1.097 172 F CA 1.365 59.443 58.000 0.131 0.000 1.264 172 F CB -0.069 38.989 39.000 0.096 0.000 1.001 172 F HN -0.163 nan 8.300 nan 0.000 0.479 173 D N -0.341 120.107 120.400 0.080 0.000 2.084 173 D HA -0.241 4.399 4.640 0.000 0.000 0.194 173 D C 2.205 178.517 176.300 0.019 0.000 0.990 173 D CA 1.644 55.634 54.000 -0.018 0.000 0.826 173 D CB -0.373 40.488 40.800 0.101 0.000 0.971 173 D HN 0.364 nan 8.370 nan 0.000 0.453 174 F N 2.178 122.108 119.950 -0.033 0.000 2.102 174 F HA -0.183 4.344 4.527 0.000 0.000 0.298 174 F C 1.998 177.774 175.800 -0.042 0.000 1.105 174 F CA 1.270 59.258 58.000 -0.020 0.000 1.239 174 F CB -0.476 38.522 39.000 -0.003 0.000 0.991 174 F HN -0.118 nan 8.300 nan 0.000 0.474 175 N N -0.329 118.552 118.700 0.301 0.000 2.069 175 N HA -0.259 4.481 4.740 0.000 0.000 0.191 175 N C 1.782 177.241 175.510 -0.084 0.000 1.031 175 N CA 1.760 54.895 53.050 0.141 0.000 0.852 175 N CB -1.120 37.425 38.487 0.097 0.000 1.018 175 N HN 0.496 nan 8.380 nan 0.000 0.423 176 Y N 1.616 121.706 120.300 -0.350 0.000 2.145 176 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 176 Y C 2.404 178.149 175.900 -0.259 0.000 1.145 176 Y CA 1.822 59.691 58.100 -0.386 0.000 1.148 176 Y CB -0.308 37.780 38.460 -0.620 0.000 0.981 176 Y HN -0.058 nan 8.280 nan 0.000 0.507 177 K N -0.708 119.712 120.400 0.035 0.000 2.001 177 K HA -0.192 4.128 4.320 0.000 0.000 0.214 177 K C 2.111 178.578 176.600 -0.222 0.000 1.050 177 K CA 2.413 58.657 56.287 -0.071 0.000 0.934 177 K CB -0.577 31.805 32.500 -0.196 0.000 0.718 177 K HN 0.287 nan 8.250 nan 0.000 0.443 178 T N 1.182 115.522 114.554 -0.356 0.000 2.737 178 T HA -0.164 4.186 4.350 0.000 0.000 0.269 178 T C 1.598 176.179 174.700 -0.198 0.000 1.040 178 T CA 1.351 63.262 62.100 -0.315 0.000 1.142 178 T CB -0.171 68.504 68.868 -0.321 0.000 0.861 178 T HN 0.091 nan 8.240 nan 0.000 0.456 179 L N 0.696 121.791 121.223 -0.214 0.000 2.109 179 L HA 0.134 4.474 4.340 0.000 0.000 0.207 179 L C 2.342 179.074 176.870 -0.230 0.000 1.086 179 L CA 1.687 56.400 54.840 -0.211 0.000 0.760 179 L CB -0.377 41.532 42.059 -0.249 0.000 0.910 179 L HN 0.080 nan 8.230 nan 0.000 0.437 180 K N -0.972 119.255 120.400 -0.289 0.000 2.057 180 K HA -0.026 4.294 4.320 0.000 0.000 0.206 180 K C 0.955 177.476 176.600 -0.131 0.000 1.050 180 K CA 1.043 57.198 56.287 -0.220 0.000 0.935 180 K CB -0.018 32.369 32.500 -0.188 0.000 0.715 180 K HN 0.212 nan 8.250 nan 0.000 0.439 181 S N 1.654 117.277 115.700 -0.127 0.000 4.053 181 S HA -0.022 4.448 4.470 0.000 0.000 0.184 181 S C 0.215 174.762 174.600 -0.089 0.000 1.324 181 S CA 0.383 58.524 58.200 -0.099 0.000 0.956 181 S CB -0.235 62.897 63.200 -0.113 0.000 1.503 181 S HN 0.531 nan 8.310 nan 0.000 0.440 182 Q N -1.352 118.400 119.800 -0.079 0.000 1.291 182 Q HA -0.006 4.334 4.340 0.000 0.000 0.122 182 Q C 0.880 176.843 176.000 -0.061 0.000 0.633 182 Q CA 0.256 56.021 55.803 -0.064 0.000 0.586 182 Q CB -0.853 27.846 28.738 -0.064 0.000 1.020 182 Q HN 0.404 nan 8.270 nan 0.000 0.321 183 G N 0.449 109.204 108.800 -0.074 0.000 3.440 183 G HA2 0.305 4.265 3.960 0.000 0.000 0.263 183 G HA3 0.305 4.265 3.960 0.000 0.000 0.263 183 G C -0.438 174.430 174.900 -0.053 0.000 1.236 183 G CA 0.384 45.443 45.100 -0.067 0.000 0.927 183 G HN 0.271 nan 8.290 nan 0.000 0.530 195 V N 4.954 124.849 119.914 -0.032 0.000 2.357 195 V HA 0.433 4.553 4.120 0.000 0.000 0.284 195 V C 0.552 176.630 176.094 -0.027 0.000 1.018 195 V CA -0.499 61.778 62.300 -0.038 0.000 0.841 195 V CB 1.528 33.324 31.823 -0.044 0.000 0.991 195 V HN 0.924 nan 8.190 nan 0.000 0.437 196 T N 6.029 120.567 114.554 -0.026 0.000 2.905 196 T HA 0.079 4.429 4.350 0.000 0.000 0.299 196 T C 0.595 175.288 174.700 -0.012 0.000 1.024 196 T CA 0.116 62.207 62.100 -0.015 0.000 1.151 196 T CB -0.040 68.822 68.868 -0.010 0.000 0.987 196 T HN 0.536 nan 8.240 nan 0.000 0.535 197 R N 2.438 122.933 120.500 -0.008 0.000 2.570 197 R HA 0.063 4.403 4.340 0.000 0.000 0.277 197 R C 1.228 177.528 176.300 -0.001 0.000 1.039 197 R CA 0.024 56.120 56.100 -0.005 0.000 1.065 197 R CB 0.089 30.387 30.300 -0.003 0.000 0.964 197 R HN 0.852 nan 8.270 nan 0.000 0.428 198 Q N 0.312 120.112 119.800 0.000 0.000 2.282 198 Q HA -0.285 4.055 4.340 0.000 0.000 0.182 198 Q C 0.650 176.656 176.000 0.010 0.000 0.609 198 Q CA 1.473 57.280 55.803 0.006 0.000 1.397 198 Q CB -0.306 28.437 28.738 0.007 0.000 1.458 198 Q HN 0.481 nan 8.270 nan 0.000 0.852 199 K N -0.150 120.253 120.400 0.005 0.000 2.228 199 K HA 0.004 4.324 4.320 0.000 0.000 0.202 199 K C 1.591 178.195 176.600 0.005 0.000 1.051 199 K CA 1.353 57.645 56.287 0.007 0.000 0.960 199 K CB -0.129 32.370 32.500 -0.002 0.000 0.743 199 K HN 0.373 nan 8.250 nan 0.000 0.458 200 M N 1.277 120.875 119.600 -0.004 0.000 2.200 200 M HA -0.113 4.368 4.480 0.000 0.000 0.265 200 M C 2.200 178.515 176.300 0.025 0.000 1.066 200 M CA 1.497 56.796 55.300 -0.002 0.000 1.127 200 M CB -0.123 32.469 32.600 -0.013 0.000 1.379 200 M HN 0.141 nan 8.290 nan 0.000 0.420 201 Q N -0.456 119.357 119.800 0.022 0.000 2.124 201 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 201 Q C 2.121 178.148 176.000 0.044 0.000 0.977 201 Q CA 2.038 57.858 55.803 0.028 0.000 0.850 201 Q CB -0.260 28.489 28.738 0.018 0.000 0.901 201 Q HN 0.748 nan 8.270 nan 0.000 0.429 202 Q N -0.308 119.522 119.800 0.049 0.000 2.079 202 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 202 Q C 2.059 178.130 176.000 0.119 0.000 0.974 202 Q CA 1.069 56.914 55.803 0.069 0.000 0.840 202 Q CB -0.019 28.756 28.738 0.062 0.000 0.898 202 Q HN 0.411 nan 8.270 nan 0.000 0.430 203 L N 1.365 122.668 121.223 0.133 0.000 2.017 203 L HA -0.177 4.163 4.340 0.000 0.000 0.208 203 L C 1.925 178.975 176.870 0.300 0.000 1.073 203 L CA 1.961 56.952 54.840 0.251 0.000 0.745 203 L CB -0.511 41.640 42.059 0.153 0.000 0.894 203 L HN 0.259 nan 8.230 nan 0.000 0.432 204 E N -1.245 119.053 120.200 0.163 0.000 2.077 204 E HA -0.264 4.086 4.350 0.000 0.000 0.193 204 E C 2.122 178.747 176.600 0.042 0.000 0.989 204 E CA 1.338 57.796 56.400 0.096 0.000 0.800 204 E CB -0.135 29.596 29.700 0.052 0.000 0.746 204 E HN 0.626 nan 8.360 nan 0.000 0.452 205 Q N -0.137 119.693 119.800 0.050 0.000 2.172 205 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 205 Q C 2.134 178.144 176.000 0.017 0.000 0.964 205 Q CA 0.949 56.765 55.803 0.022 0.000 0.855 205 Q CB -0.009 28.745 28.738 0.027 0.000 0.918 205 Q HN 0.351 nan 8.270 nan 0.000 0.444 206 M N -0.055 119.587 119.600 0.070 0.000 2.132 206 M HA -0.151 4.329 4.480 0.000 0.000 0.263 206 M C 2.088 178.329 176.300 -0.098 0.000 1.065 206 M CA 0.962 56.300 55.300 0.063 0.000 1.122 206 M CB -0.188 32.562 32.600 0.250 0.000 1.365 206 M HN 0.205 nan 8.290 nan 0.000 0.411 207 L N 0.248 121.357 121.223 -0.190 0.000 2.017 207 L HA -0.165 4.175 4.340 0.000 0.000 0.208 207 L C 2.291 178.987 176.870 -0.290 0.000 1.073 207 L CA 2.027 56.618 54.840 -0.415 0.000 0.745 207 L CB -0.951 40.877 42.059 -0.384 0.000 0.894 207 L HN 0.244 nan 8.230 nan 0.000 0.432 208 T N -0.179 114.265 114.554 -0.184 0.000 2.720 208 T HA -0.194 4.156 4.350 0.000 0.000 0.268 208 T C 1.913 176.547 174.700 -0.110 0.000 1.037 208 T CA 1.403 63.413 62.100 -0.150 0.000 1.144 208 T CB -0.631 68.183 68.868 -0.089 0.000 0.864 208 T HN 0.520 nan 8.240 nan 0.000 0.444 209 A N 1.110 123.882 122.820 -0.080 0.000 1.902 209 A HA 0.008 4.328 4.320 0.000 0.000 0.217 209 A C 2.337 179.890 177.584 -0.051 0.000 1.181 209 A CA 1.180 53.189 52.037 -0.048 0.000 0.623 209 A CB -0.901 18.084 19.000 -0.025 0.000 0.818 209 A HN 0.457 nan 8.150 nan 0.000 0.443 210 L N -0.637 120.535 121.223 -0.085 0.000 1.989 210 L HA -0.249 4.091 4.340 0.000 0.000 0.211 210 L C 2.475 179.340 176.870 -0.009 0.000 1.071 210 L CA 2.009 56.813 54.840 -0.061 0.000 0.749 210 L CB -0.559 41.424 42.059 -0.127 0.000 0.890 210 L HN 0.534 nan 8.230 nan 0.000 0.431 211 D N -0.595 119.780 120.400 -0.041 0.000 2.116 211 D HA -0.265 4.375 4.640 0.000 0.000 0.193 211 D C 2.193 178.518 176.300 0.041 0.000 0.998 211 D CA 1.676 55.701 54.000 0.041 0.000 0.836 211 D CB 0.058 40.783 40.800 -0.125 0.000 0.951 211 D HN 0.305 nan 8.370 nan 0.000 0.449 212 Q N -0.844 118.953 119.800 -0.004 0.000 2.124 212 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 212 Q C 2.420 178.424 176.000 0.006 0.000 0.977 212 Q CA 1.224 57.027 55.803 0.000 0.000 0.850 212 Q CB -0.123 28.607 28.738 -0.013 0.000 0.901 212 Q HN 0.444 nan 8.270 nan 0.000 0.429 213 M N -0.158 119.445 119.600 0.004 0.000 2.159 213 M HA -0.161 4.319 4.480 0.000 0.000 0.263 213 M C 2.095 178.402 176.300 0.012 0.000 1.063 213 M CA 1.476 56.779 55.300 0.005 0.000 1.110 213 M CB -0.176 32.426 32.600 0.004 0.000 1.374 213 M HN 0.112 nan 8.290 nan 0.000 0.411 214 R N -0.094 120.423 120.500 0.028 0.000 2.066 214 R HA -0.078 4.262 4.340 0.000 0.000 0.232 214 R C 2.306 178.622 176.300 0.026 0.000 1.131 214 R CA 1.342 57.463 56.100 0.035 0.000 0.955 214 R CB -0.272 30.068 30.300 0.066 0.000 0.851 214 R HN 0.378 nan 8.270 nan 0.000 0.432 215 R N -0.123 120.397 120.500 0.034 0.000 2.083 215 R HA -0.123 4.217 4.340 0.000 0.000 0.237 215 R C 2.534 178.821 176.300 -0.021 0.000 1.137 215 R CA 1.640 57.748 56.100 0.013 0.000 0.951 215 R CB -0.495 29.818 30.300 0.022 0.000 0.851 215 R HN 0.129 nan 8.270 nan 0.000 0.434 216 S N 0.899 116.592 115.700 -0.012 0.000 2.351 216 S HA -0.141 4.330 4.470 0.000 0.000 0.220 216 S C 1.994 176.578 174.600 -0.026 0.000 1.035 216 S CA 1.259 59.448 58.200 -0.020 0.000 1.031 216 S CB -0.190 63.003 63.200 -0.011 0.000 0.928 216 S HN 0.208 nan 8.310 nan 0.000 0.433 217 I N 0.982 121.541 120.570 -0.017 0.000 2.163 217 I HA -0.163 4.007 4.170 0.000 0.000 0.243 217 I C 2.323 178.421 176.117 -0.030 0.000 1.085 217 I CA 1.174 62.464 61.300 -0.017 0.000 1.347 217 I CB -0.523 37.472 38.000 -0.007 0.000 1.044 217 I HN 0.204 nan 8.210 nan 0.000 0.408 218 V N 1.001 120.892 119.914 -0.039 0.000 2.392 218 V HA -0.281 3.839 4.120 0.000 0.000 0.249 218 V C 2.592 178.613 176.094 -0.121 0.000 1.059 218 V CA 2.377 64.634 62.300 -0.072 0.000 1.051 218 V CB -0.641 31.136 31.823 -0.077 0.000 0.658 218 V HN 0.622 nan 8.190 nan 0.000 0.455 219 S N -0.804 114.825 115.700 -0.119 0.000 2.414 219 S HA -0.105 4.365 4.470 0.000 0.000 0.227 219 S C 1.737 176.294 174.600 -0.071 0.000 1.022 219 S CA 0.963 59.093 58.200 -0.117 0.000 0.958 219 S CB -0.301 62.834 63.200 -0.107 0.000 0.797 219 S HN 0.696 nan 8.310 nan 0.000 0.493 220 E N 1.251 121.421 120.200 -0.051 0.000 2.150 220 E HA 0.045 4.395 4.350 0.000 0.000 0.193 220 E C 1.949 178.532 176.600 -0.028 0.000 0.985 220 E CA 0.856 57.236 56.400 -0.034 0.000 0.814 220 E CB -0.306 29.380 29.700 -0.024 0.000 0.752 220 E HN 0.477 nan 8.360 nan 0.000 0.466 221 L N 0.544 121.749 121.223 -0.030 0.000 2.027 221 L HA -0.173 4.167 4.340 0.000 0.000 0.206 221 L C 2.567 179.426 176.870 -0.019 0.000 1.074 221 L CA 1.011 55.840 54.840 -0.019 0.000 0.745 221 L CB -0.384 41.665 42.059 -0.016 0.000 0.898 221 L HN 0.148 nan 8.230 nan 0.000 0.433 222 A N 0.101 122.900 122.820 -0.035 0.000 1.877 222 A HA -0.154 4.166 4.320 0.000 0.000 0.216 222 A C 2.367 179.938 177.584 -0.023 0.000 1.186 222 A CA 1.801 53.820 52.037 -0.031 0.000 0.620 222 A CB -1.338 17.626 19.000 -0.058 0.000 0.822 222 A HN 0.455 nan 8.150 nan 0.000 0.443 223 G N -0.277 108.504 108.800 -0.032 0.000 2.418 223 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 223 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 223 G C 1.478 176.365 174.900 -0.021 0.000 1.158 223 G CA 1.237 46.319 45.100 -0.030 0.000 0.771 223 G HN 0.483 nan 8.290 nan 0.000 0.545 224 L N 0.084 121.299 121.223 -0.013 0.000 2.017 224 L HA 0.025 4.365 4.340 0.000 0.000 0.208 224 L C 2.573 179.449 176.870 0.011 0.000 1.073 224 L CA 1.349 56.188 54.840 -0.002 0.000 0.745 224 L CB -0.660 41.400 42.059 0.003 0.000 0.894 224 L HN 0.102 nan 8.230 nan 0.000 0.432 225 L N -0.533 120.697 121.223 0.013 0.000 2.012 225 L HA -0.206 4.134 4.340 0.000 0.000 0.210 225 L C 2.658 179.546 176.870 0.030 0.000 1.073 225 L CA 2.043 56.899 54.840 0.025 0.000 0.748 225 L CB -1.451 40.622 42.059 0.023 0.000 0.891 225 L HN 0.311 nan 8.230 nan 0.000 0.431 226 S N -0.606 115.106 115.700 0.019 0.000 2.400 226 S HA -0.170 4.300 4.470 0.000 0.000 0.232 226 S C 2.049 176.675 174.600 0.042 0.000 1.025 226 S CA 1.058 59.273 58.200 0.026 0.000 0.993 226 S CB -0.377 62.825 63.200 0.003 0.000 0.808 226 S HN 0.529 nan 8.310 nan 0.000 0.478 227 A N 1.166 123.998 122.820 0.020 0.000 1.970 227 A HA 0.165 4.485 4.320 0.000 0.000 0.216 227 A C 2.085 179.706 177.584 0.063 0.000 1.170 227 A CA 0.766 52.816 52.037 0.021 0.000 0.645 227 A CB -0.457 18.528 19.000 -0.026 0.000 0.816 227 A HN 0.439 nan 8.150 nan 0.000 0.447 228 M N -0.596 119.035 119.600 0.052 0.000 2.175 228 M HA -0.152 4.328 4.480 0.000 0.000 0.264 228 M C 1.932 178.268 176.300 0.060 0.000 1.063 228 M CA 1.566 56.901 55.300 0.057 0.000 1.119 228 M CB -0.411 32.224 32.600 0.058 0.000 1.377 228 M HN 0.478 nan 8.290 nan 0.000 0.415 229 E N -0.512 119.728 120.200 0.065 0.000 2.077 229 E HA -0.223 4.127 4.350 0.000 0.000 0.193 229 E C 1.787 178.421 176.600 0.057 0.000 0.989 229 E CA 1.337 57.771 56.400 0.056 0.000 0.800 229 E CB -0.221 29.514 29.700 0.059 0.000 0.746 229 E HN 0.479 nan 8.360 nan 0.000 0.452 230 Y N 1.073 121.358 120.300 -0.025 0.000 2.133 230 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 230 Y C 2.177 178.058 175.900 -0.033 0.000 1.134 230 Y CA 1.231 59.311 58.100 -0.034 0.000 1.133 230 Y CB -0.206 38.219 38.460 -0.058 0.000 0.987 230 Y HN -0.187 nan 8.280 nan 0.000 0.502 231 V N 0.678 120.641 119.914 0.080 0.000 2.427 231 V HA -0.329 3.791 4.120 0.000 0.000 0.248 231 V C 2.326 178.382 176.094 -0.064 0.000 1.051 231 V CA 2.163 64.471 62.300 0.013 0.000 1.048 231 V CB -0.895 30.973 31.823 0.075 0.000 0.666 231 V HN 0.473 nan 8.190 nan 0.000 0.456 232 Q N 0.363 120.142 119.800 -0.035 0.000 2.112 232 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 232 Q C 2.257 178.211 176.000 -0.076 0.000 0.987 232 Q CA 2.032 57.813 55.803 -0.037 0.000 0.858 232 Q CB -0.119 28.615 28.738 -0.007 0.000 0.905 232 Q HN 0.613 nan 8.270 nan 0.000 0.420 233 K N -0.749 119.578 120.400 -0.121 0.000 2.097 233 K HA -0.110 4.210 4.320 0.000 0.000 0.206 233 K C 2.107 178.610 176.600 -0.162 0.000 1.049 233 K CA 1.721 57.919 56.287 -0.147 0.000 0.933 233 K CB -0.070 32.301 32.500 -0.213 0.000 0.717 233 K HN 0.254 nan 8.250 nan 0.000 0.442 234 T N 2.048 116.476 114.554 -0.209 0.000 2.777 234 T HA -0.095 4.255 4.350 0.000 0.000 0.266 234 T C 1.768 176.390 174.700 -0.130 0.000 1.040 234 T CA 0.736 62.728 62.100 -0.179 0.000 1.141 234 T CB -0.120 68.640 68.868 -0.179 0.000 0.868 234 T HN 0.143 nan 8.240 nan 0.000 0.444 235 L N 1.042 122.191 121.223 -0.123 0.000 1.976 235 L HA -0.168 4.172 4.340 0.000 0.000 0.209 235 L C 3.020 179.875 176.870 -0.026 0.000 1.071 235 L CA 2.173 56.959 54.840 -0.090 0.000 0.746 235 L CB -0.696 41.325 42.059 -0.063 0.000 0.890 235 L HN 0.475 nan 8.230 nan 0.000 0.432 236 T N -4.299 110.238 114.554 -0.029 0.000 2.852 236 T HA -0.104 4.246 4.350 0.000 0.000 0.256 236 T C 1.399 176.097 174.700 -0.002 0.000 1.038 236 T CA 1.007 63.102 62.100 -0.008 0.000 1.141 236 T CB -0.333 68.526 68.868 -0.016 0.000 0.869 236 T HN 0.239 nan 8.240 nan 0.000 0.439 237 D N 0.984 121.368 120.400 -0.027 0.000 2.323 237 D HA 0.144 4.784 4.640 0.000 0.000 0.209 237 D C 1.821 178.110 176.300 -0.019 0.000 0.973 237 D CA 0.634 54.620 54.000 -0.023 0.000 0.874 237 D CB 0.231 41.005 40.800 -0.043 0.000 0.930 237 D HN 0.661 nan 8.370 nan 0.000 0.521 238 E N -0.237 119.948 120.200 -0.024 0.000 2.538 238 E HA 0.050 4.400 4.350 0.000 0.000 0.188 238 E C 1.722 178.334 176.600 0.019 0.000 1.014 238 E CA -0.197 56.193 56.400 -0.016 0.000 1.140 238 E CB 0.484 30.156 29.700 -0.047 0.000 1.262 238 E HN -0.112 nan 8.360 nan 0.000 0.488 239 E N 1.046 121.257 120.200 0.019 0.000 2.072 239 E HA -0.155 4.195 4.350 0.000 0.000 0.191 239 E C 2.156 178.852 176.600 0.160 0.000 0.985 239 E CA 0.687 57.140 56.400 0.087 0.000 0.801 239 E CB -0.077 29.669 29.700 0.077 0.000 0.750 239 E HN 0.082 nan 8.360 nan 0.000 0.452 240 L N 0.931 122.235 121.223 0.136 0.000 2.056 240 L HA -0.023 4.317 4.340 0.000 0.000 0.207 240 L C 2.192 179.197 176.870 0.225 0.000 1.078 240 L CA 1.929 56.878 54.840 0.181 0.000 0.749 240 L CB -0.764 41.355 42.059 0.100 0.000 0.901 240 L HN 0.020 nan 8.230 nan 0.000 0.433 241 A N -0.934 121.961 122.820 0.125 0.000 1.933 241 A HA -0.208 4.112 4.320 0.000 0.000 0.218 241 A C 1.987 179.611 177.584 0.068 0.000 1.175 241 A CA 1.818 53.905 52.037 0.083 0.000 0.628 241 A CB -0.742 18.282 19.000 0.039 0.000 0.814 241 A HN 0.514 nan 8.150 nan 0.000 0.444 242 D N -1.427 119.025 120.400 0.086 0.000 2.097 242 D HA -0.166 4.474 4.640 0.000 0.000 0.195 242 D C 1.549 177.884 176.300 0.057 0.000 0.989 242 D CA 1.288 55.323 54.000 0.059 0.000 0.827 242 D CB -0.456 40.391 40.800 0.078 0.000 0.966 242 D HN 0.740 nan 8.370 nan 0.000 0.456 243 W N 2.294 123.593 121.300 -0.002 0.000 2.335 243 W HA -0.202 4.458 4.660 0.000 0.000 0.311 243 W C 2.099 178.600 176.519 -0.031 0.000 1.213 243 W CA 1.732 59.068 57.345 -0.014 0.000 1.274 243 W CB -0.132 29.322 29.460 -0.010 0.000 1.148 243 W HN -0.130 nan 8.180 nan 0.000 0.498 244 K N -0.241 120.043 120.400 -0.193 0.000 2.074 244 K HA -0.268 4.052 4.320 0.000 0.000 0.209 244 K C 2.110 178.483 176.600 -0.379 0.000 1.048 244 K CA 1.857 57.891 56.287 -0.420 0.000 0.926 244 K CB -0.420 32.040 32.500 -0.068 0.000 0.713 244 K HN -0.012 nan 8.250 nan 0.000 0.444 245 R N 2.045 122.415 120.500 -0.217 0.000 2.073 245 R HA -0.128 4.212 4.340 0.000 0.000 0.234 245 R C 2.088 178.253 176.300 -0.225 0.000 1.134 245 R CA 1.806 57.801 56.100 -0.174 0.000 0.952 245 R CB -0.300 29.940 30.300 -0.100 0.000 0.850 245 R HN 0.274 nan 8.270 nan 0.000 0.433 246 R N 0.127 120.471 120.500 -0.260 0.000 2.237 246 R HA -0.083 4.258 4.340 0.000 0.000 0.219 246 R C 2.017 178.101 176.300 -0.362 0.000 1.080 246 R CA 1.522 57.467 56.100 -0.257 0.000 0.995 246 R CB -0.467 29.725 30.300 -0.179 0.000 0.875 246 R HN 0.426 nan 8.270 nan 0.000 0.462 247 Q N 1.080 120.543 119.800 -0.562 0.000 2.137 247 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 247 Q C 1.896 177.697 176.000 -0.332 0.000 0.960 247 Q CA 1.153 56.613 55.803 -0.571 0.000 0.847 247 Q CB 0.106 28.275 28.738 -0.949 0.000 0.915 247 Q HN 0.564 nan 8.270 nan 0.000 0.448 248 Q N 0.331 119.962 119.800 -0.282 0.000 2.030 248 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 248 Q C 2.186 178.104 176.000 -0.138 0.000 0.986 248 Q CA 1.785 57.487 55.803 -0.169 0.000 0.843 248 Q CB -0.178 28.481 28.738 -0.131 0.000 0.904 248 Q HN 0.457 nan 8.270 nan 0.000 0.420 249 I N 0.625 121.103 120.570 -0.153 0.000 2.208 249 I HA -0.302 3.868 4.170 0.000 0.000 0.245 249 I C 2.384 178.351 176.117 -0.250 0.000 1.097 249 I CA 1.060 62.267 61.300 -0.154 0.000 1.363 249 I CB -0.372 37.540 38.000 -0.147 0.000 1.051 249 I HN 0.181 nan 8.210 nan 0.000 0.413 250 A N -0.405 122.271 122.820 -0.240 0.000 1.969 250 A HA -0.208 4.112 4.320 0.000 0.000 0.218 250 A C 2.414 179.924 177.584 -0.125 0.000 1.169 250 A CA 1.569 53.473 52.037 -0.222 0.000 0.635 250 A CB -1.113 17.775 19.000 -0.188 0.000 0.810 250 A HN 0.548 nan 8.150 nan 0.000 0.445 251 C N -0.210 119.043 119.300 -0.077 0.000 2.425 251 C HA -0.055 4.405 4.460 0.000 0.000 0.277 251 C C 2.074 177.168 174.990 0.173 0.000 1.280 251 C CA 0.901 59.939 59.018 0.033 0.000 1.744 251 C CB -1.245 26.508 27.740 0.022 0.000 1.989 251 C HN 0.753 nan 8.230 nan 0.000 0.491 252 I N -0.876 119.758 120.570 0.105 0.000 3.826 252 I HA 0.397 4.567 4.170 0.000 0.000 0.319 252 I C 1.221 177.500 176.117 0.269 0.000 1.394 252 I CA 0.704 62.133 61.300 0.216 0.000 1.197 252 I CB -0.969 37.049 38.000 0.030 0.000 1.096 252 I HN 0.328 nan 8.210 nan 0.000 0.409 253 G N 0.793 109.650 108.800 0.095 0.000 2.157 253 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 253 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 253 G C 0.551 175.138 174.900 -0.523 0.000 0.979 253 G CA -0.177 44.911 45.100 -0.020 0.000 0.650 253 G HN 0.856 nan 8.290 nan 0.000 0.529 254 G N 0.090 108.290 108.800 -0.999 0.000 2.616 254 G HA2 0.616 4.576 3.960 0.000 0.000 0.268 254 G HA3 0.616 4.576 3.960 0.000 0.000 0.268 254 G C -1.774 172.605 174.900 -0.869 0.000 1.213 254 G CA -0.608 43.371 45.100 -1.869 0.000 0.926 254 G HN 0.206 nan 8.290 nan 0.000 0.523 255 P HA 0.086 nan 4.420 nan 0.000 0.260 255 P C -1.728 175.430 177.300 -0.237 0.000 1.207 255 P CA -0.709 62.216 63.100 -0.292 0.000 0.780 255 P CB 0.781 32.391 31.700 -0.149 0.000 0.789 256 P HA -0.124 nan 4.420 nan 0.000 0.273 256 P C 0.058 177.311 177.300 -0.078 0.000 1.372 256 P CA 0.220 63.241 63.100 -0.131 0.000 0.736 256 P CB 0.075 31.719 31.700 -0.095 0.000 1.539 257 N N -0.441 118.238 118.700 -0.034 0.000 2.590 257 N HA -0.133 4.607 4.740 0.000 0.000 0.273 257 N C -0.103 175.441 175.510 0.056 0.000 1.210 257 N CA 0.549 53.606 53.050 0.012 0.000 0.676 257 N CB -1.230 37.264 38.487 0.011 0.000 0.881 257 N HN 0.415 nan 8.380 nan 0.000 0.550 258 I N -1.082 119.552 120.570 0.107 0.000 3.424 258 I HA 0.298 4.468 4.170 0.000 0.000 0.339 258 I C 0.725 177.124 176.117 0.471 0.000 1.549 258 I CA -0.822 60.653 61.300 0.292 0.000 1.049 258 I CB 0.260 38.294 38.000 0.057 0.000 1.439 258 I HN 0.278 nan 8.210 nan 0.000 0.500 259 C N 2.251 121.677 119.300 0.210 0.000 2.627 259 C HA 0.242 4.702 4.460 0.000 0.000 0.404 259 C C 1.732 176.674 174.990 -0.079 0.000 1.340 259 C CA -0.329 58.720 59.018 0.051 0.000 1.758 259 C CB 0.057 27.793 27.740 -0.007 0.000 2.501 259 C HN 0.653 nan 8.230 nan 0.000 0.588 260 L N 4.880 125.971 121.223 -0.221 0.000 2.492 260 L HA 0.080 4.420 4.340 0.000 0.000 0.223 260 L C 2.033 178.699 176.870 -0.340 0.000 1.132 260 L CA 1.216 55.793 54.840 -0.438 0.000 0.850 260 L CB -1.169 40.582 42.059 -0.513 0.000 0.966 260 L HN 0.722 nan 8.230 nan 0.000 0.454 261 D N 0.511 120.757 120.400 -0.256 0.000 2.154 261 D HA -0.238 4.402 4.640 0.000 0.000 0.190 261 D C 2.254 178.338 176.300 -0.361 0.000 1.003 261 D CA 1.392 55.238 54.000 -0.257 0.000 0.849 261 D CB 0.014 40.695 40.800 -0.198 0.000 0.942 261 D HN 0.290 nan 8.370 nan 0.000 0.446 262 R N 0.011 120.228 120.500 -0.472 0.000 2.080 262 R HA -0.064 4.276 4.340 0.000 0.000 0.236 262 R C 2.710 178.413 176.300 -0.995 0.000 1.137 262 R CA 0.701 56.273 56.100 -0.880 0.000 0.943 262 R CB -0.645 29.041 30.300 -1.023 0.000 0.846 262 R HN 0.229 nan 8.270 nan 0.000 0.431 263 L N 0.746 121.647 121.223 -0.538 0.000 2.042 263 L HA -0.217 4.123 4.340 0.000 0.000 0.210 263 L C 2.653 179.445 176.870 -0.130 0.000 1.076 263 L CA 1.479 56.233 54.840 -0.144 0.000 0.749 263 L CB -0.358 41.602 42.059 -0.165 0.000 0.893 263 L HN 0.310 nan 8.230 nan 0.000 0.432 264 E N -0.150 119.907 120.200 -0.238 0.000 2.106 264 E HA -0.208 4.142 4.350 0.000 0.000 0.192 264 E C 1.892 178.409 176.600 -0.139 0.000 0.984 264 E CA 1.050 57.338 56.400 -0.187 0.000 0.806 264 E CB 0.160 29.735 29.700 -0.208 0.000 0.750 264 E HN 0.450 nan 8.360 nan 0.000 0.458 265 N N 0.141 118.718 118.700 -0.205 0.000 2.142 265 N HA -0.144 4.596 4.740 0.000 0.000 0.186 265 N C 1.412 176.930 175.510 0.015 0.000 1.023 265 N CA 0.953 53.918 53.050 -0.142 0.000 0.852 265 N CB -0.379 37.964 38.487 -0.241 0.000 0.998 265 N HN 0.344 nan 8.380 nan 0.000 0.424 266 W N 1.836 123.108 121.300 -0.046 0.000 2.354 266 W HA 0.069 4.729 4.660 0.000 0.000 0.315 266 W C 2.221 178.721 176.519 -0.031 0.000 1.206 266 W CA 0.176 57.503 57.345 -0.030 0.000 1.290 266 W CB -1.085 28.354 29.460 -0.035 0.000 1.152 266 W HN 0.023 nan 8.180 nan 0.000 0.489 267 I N -0.020 120.659 120.570 0.182 0.000 2.179 267 I HA -0.308 3.862 4.170 0.000 0.000 0.242 267 I C 2.202 178.330 176.117 0.018 0.000 1.088 267 I CA 1.833 63.168 61.300 0.059 0.000 1.357 267 I CB -1.037 36.949 38.000 -0.022 0.000 1.051 267 I HN -0.110 nan 8.210 nan 0.000 0.409 268 T N -0.440 114.108 114.554 -0.010 0.000 2.746 268 T HA -0.187 4.163 4.350 0.000 0.000 0.267 268 T C 2.089 176.849 174.700 0.099 0.000 1.039 268 T CA 1.721 63.810 62.100 -0.017 0.000 1.142 268 T CB -0.272 68.580 68.868 -0.026 0.000 0.866 268 T HN 0.338 nan 8.240 nan 0.000 0.444 269 S N 1.028 116.797 115.700 0.114 0.000 2.356 269 S HA -0.098 4.372 4.470 0.000 0.000 0.223 269 S C 2.031 176.716 174.600 0.142 0.000 1.032 269 S CA 1.027 59.309 58.200 0.136 0.000 1.005 269 S CB -0.514 62.775 63.200 0.149 0.000 0.867 269 S HN 0.308 nan 8.310 nan 0.000 0.449 270 L N 1.881 123.185 121.223 0.134 0.000 2.046 270 L HA 0.109 4.449 4.340 0.000 0.000 0.208 270 L C 2.523 179.495 176.870 0.170 0.000 1.077 270 L CA 2.135 57.052 54.840 0.127 0.000 0.747 270 L CB -1.306 40.814 42.059 0.101 0.000 0.896 270 L HN 0.356 nan 8.230 nan 0.000 0.432 271 A N -0.808 122.131 122.820 0.198 0.000 1.902 271 A HA -0.225 4.095 4.320 0.000 0.000 0.217 271 A C 2.153 179.976 177.584 0.399 0.000 1.181 271 A CA 1.808 54.055 52.037 0.349 0.000 0.623 271 A CB -0.618 18.541 19.000 0.265 0.000 0.818 271 A HN 0.612 nan 8.150 nan 0.000 0.443 272 E N -0.089 120.321 120.200 0.349 0.000 2.051 272 E HA -0.120 4.230 4.350 0.000 0.000 0.192 272 E C 2.334 179.019 176.600 0.142 0.000 0.991 272 E CA 1.348 57.906 56.400 0.264 0.000 0.799 272 E CB -0.184 29.649 29.700 0.223 0.000 0.748 272 E HN 0.577 nan 8.360 nan 0.000 0.449 273 S N 1.121 116.900 115.700 0.132 0.000 2.370 273 S HA -0.230 4.240 4.470 0.000 0.000 0.226 273 S C 1.972 176.617 174.600 0.075 0.000 1.033 273 S CA 1.229 59.482 58.200 0.089 0.000 1.011 273 S CB -0.235 63.017 63.200 0.088 0.000 0.852 273 S HN 0.277 nan 8.310 nan 0.000 0.457 274 Q N 0.028 119.893 119.800 0.108 0.000 2.084 274 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 274 Q C 1.998 177.990 176.000 -0.013 0.000 0.978 274 Q CA 0.923 56.776 55.803 0.084 0.000 0.844 274 Q CB -0.242 28.607 28.738 0.186 0.000 0.898 274 Q HN 0.302 nan 8.270 nan 0.000 0.426 275 L N 0.754 121.945 121.223 -0.053 0.000 2.109 275 L HA -0.172 4.168 4.340 0.000 0.000 0.207 275 L C 2.367 179.175 176.870 -0.104 0.000 1.086 275 L CA 1.716 56.453 54.840 -0.171 0.000 0.760 275 L CB -0.726 41.213 42.059 -0.199 0.000 0.910 275 L HN 0.255 nan 8.230 nan 0.000 0.437 276 Q N -1.306 118.467 119.800 -0.046 0.000 2.119 276 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 276 Q C 1.851 177.834 176.000 -0.029 0.000 0.972 276 Q CA 2.005 57.786 55.803 -0.036 0.000 0.847 276 Q CB 0.063 28.796 28.738 -0.009 0.000 0.903 276 Q HN 0.427 nan 8.270 nan 0.000 0.433 277 T N 0.519 115.063 114.554 -0.016 0.000 2.788 277 T HA -0.152 4.198 4.350 0.000 0.000 0.268 277 T C 1.668 176.355 174.700 -0.022 0.000 1.044 277 T CA 1.373 63.467 62.100 -0.009 0.000 1.139 277 T CB -0.199 68.674 68.868 0.008 0.000 0.867 277 T HN 0.311 nan 8.240 nan 0.000 0.454 278 R N 0.754 121.228 120.500 -0.043 0.000 2.092 278 R HA -0.046 4.294 4.340 0.000 0.000 0.231 278 R C 2.418 178.685 176.300 -0.055 0.000 1.119 278 R CA 1.236 57.304 56.100 -0.053 0.000 0.970 278 R CB -0.092 30.152 30.300 -0.094 0.000 0.864 278 R HN 0.452 nan 8.270 nan 0.000 0.440 279 Q N -0.181 119.581 119.800 -0.064 0.000 2.167 279 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 279 Q C 2.073 178.050 176.000 -0.038 0.000 0.970 279 Q CA 1.571 57.339 55.803 -0.058 0.000 0.855 279 Q CB 0.134 28.833 28.738 -0.065 0.000 0.911 279 Q HN 0.492 nan 8.270 nan 0.000 0.438 280 Q N 0.066 119.849 119.800 -0.029 0.000 2.083 280 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 280 Q C 2.012 178.002 176.000 -0.016 0.000 0.969 280 Q CA 0.930 56.722 55.803 -0.018 0.000 0.838 280 Q CB 0.050 28.781 28.738 -0.013 0.000 0.900 280 Q HN 0.409 nan 8.270 nan 0.000 0.436 281 I N 0.822 121.382 120.570 -0.016 0.000 2.226 281 I HA -0.280 3.890 4.170 0.000 0.000 0.245 281 I C 2.094 178.203 176.117 -0.014 0.000 1.100 281 I CA 1.214 62.507 61.300 -0.011 0.000 1.374 281 I CB -0.183 37.813 38.000 -0.007 0.000 1.057 281 I HN 0.133 nan 8.210 nan 0.000 0.413 282 K N 0.665 121.052 120.400 -0.022 0.000 2.057 282 K HA -0.224 4.096 4.320 0.000 0.000 0.207 282 K C 2.157 178.745 176.600 -0.021 0.000 1.049 282 K CA 1.234 57.507 56.287 -0.024 0.000 0.931 282 K CB -0.110 32.370 32.500 -0.034 0.000 0.714 282 K HN -0.018 nan 8.250 nan 0.000 0.440 283 K N 1.520 121.908 120.400 -0.020 0.000 2.097 283 K HA -0.067 4.253 4.320 0.000 0.000 0.206 283 K C 1.790 178.382 176.600 -0.013 0.000 1.049 283 K CA 1.123 57.401 56.287 -0.016 0.000 0.933 283 K CB -0.245 32.246 32.500 -0.014 0.000 0.717 283 K HN 0.055 nan 8.250 nan 0.000 0.442 284 L N 0.399 121.615 121.223 -0.012 0.000 2.083 284 L HA -0.182 4.158 4.340 0.000 0.000 0.209 284 L C 2.526 179.385 176.870 -0.018 0.000 1.083 284 L CA 1.602 56.435 54.840 -0.011 0.000 0.752 284 L CB -0.434 41.621 42.059 -0.007 0.000 0.899 284 L HN 0.428 nan 8.230 nan 0.000 0.433 285 E N 0.728 120.917 120.200 -0.018 0.000 2.051 285 E HA -0.271 4.079 4.350 0.000 0.000 0.192 285 E C 1.937 178.523 176.600 -0.024 0.000 0.991 285 E CA 1.636 58.023 56.400 -0.023 0.000 0.799 285 E CB 0.068 29.756 29.700 -0.019 0.000 0.748 285 E HN 0.655 nan 8.360 nan 0.000 0.449 286 E N -0.078 120.111 120.200 -0.018 0.000 2.347 286 E HA -0.161 4.189 4.350 0.000 0.000 0.196 286 E C 1.916 178.509 176.600 -0.012 0.000 1.008 286 E CA 0.378 56.769 56.400 -0.015 0.000 0.852 286 E CB 0.022 29.715 29.700 -0.012 0.000 0.783 286 E HN 0.188 nan 8.360 nan 0.000 0.505 287 L N 1.337 122.553 121.223 -0.012 0.000 2.131 287 L HA -0.084 4.256 4.340 0.000 0.000 0.206 287 L C 2.564 179.422 176.870 -0.020 0.000 1.087 287 L CA 1.476 56.312 54.840 -0.007 0.000 0.767 287 L CB -0.846 41.211 42.059 -0.003 0.000 0.917 287 L HN 0.237 nan 8.230 nan 0.000 0.441 288 Q N -0.139 119.636 119.800 -0.041 0.000 2.119 288 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 288 Q C 2.003 177.967 176.000 -0.060 0.000 0.972 288 Q CA 1.557 57.315 55.803 -0.075 0.000 0.847 288 Q CB 0.010 28.696 28.738 -0.088 0.000 0.903 288 Q HN 0.570 nan 8.270 nan 0.000 0.433 289 Q N -0.114 119.662 119.800 -0.039 0.000 2.170 289 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 289 Q C 1.990 177.977 176.000 -0.021 0.000 0.976 289 Q CA 1.418 57.203 55.803 -0.030 0.000 0.858 289 Q CB 0.153 28.878 28.738 -0.022 0.000 0.907 289 Q HN 0.302 nan 8.270 nan 0.000 0.433 290 K N -0.610 119.783 120.400 -0.012 0.000 2.098 290 K HA 0.070 4.390 4.320 0.000 0.000 0.203 290 K C -0.014 176.590 176.600 0.008 0.000 1.051 290 K CA 0.548 56.835 56.287 0.000 0.000 0.957 290 K CB 0.764 33.274 32.500 0.016 0.000 0.738 290 K HN -0.115 nan 8.250 nan 0.000 0.447 291 V N 0.697 120.618 119.914 0.012 0.000 2.525 291 V HA 0.322 4.442 4.120 0.000 0.000 0.299 291 V C -0.893 175.191 176.094 -0.017 0.000 1.034 291 V CA -0.670 61.652 62.300 0.036 0.000 0.863 291 V CB 1.586 33.457 31.823 0.080 0.000 0.999 291 V HN 0.095 nan 8.190 nan 0.000 0.423 292 S N 3.701 119.388 115.700 -0.023 0.000 2.638 292 S HA 0.958 5.428 4.470 0.000 0.000 0.274 292 S C -1.619 172.950 174.600 -0.052 0.000 1.157 292 S CA -0.415 57.664 58.200 -0.200 0.000 0.826 292 S CB 1.956 65.036 63.200 -0.200 0.000 1.139 292 S HN 0.802 nan 8.310 nan 0.000 0.474 293 Y N -0.354 119.934 120.300 -0.019 0.000 2.900 293 Y HA 0.596 5.146 4.550 0.000 0.000 0.318 293 Y C -0.849 175.045 175.900 -0.009 0.000 1.457 293 Y CA -1.238 56.855 58.100 -0.011 0.000 1.082 293 Y CB 0.442 38.892 38.460 -0.017 0.000 1.419 293 Y HN 0.552 nan 8.280 nan 0.000 0.459 294 K N 0.724 121.261 120.400 0.229 0.000 2.285 294 K HA 0.469 4.789 4.320 0.000 0.000 0.286 294 K C 0.384 177.092 176.600 0.180 0.000 1.072 294 K CA 0.587 56.948 56.287 0.124 0.000 0.913 294 K CB 0.171 32.726 32.500 0.093 0.000 1.067 294 K HN 1.194 nan 8.250 nan 0.000 0.479 295 G N 3.330 112.181 108.800 0.084 0.000 2.138 295 G HA2 -0.213 3.747 3.960 0.000 0.000 0.193 295 G HA3 -0.213 3.747 3.960 0.000 0.000 0.193 295 G C -0.304 174.653 174.900 0.095 0.000 0.998 295 G CA -0.100 45.057 45.100 0.096 0.000 0.668 295 G HN 0.744 nan 8.290 nan 0.000 0.516 296 D N 0.535 120.862 120.400 -0.123 0.000 2.472 296 D HA 0.311 4.951 4.640 0.000 0.000 0.248 296 D C -0.152 176.076 176.300 -0.119 0.000 1.174 296 D CA -1.479 52.287 54.000 -0.389 0.000 0.883 296 D CB 1.049 41.445 40.800 -0.674 0.000 1.149 296 D HN 0.156 nan 8.370 nan 0.000 0.488 297 P HA -0.117 nan 4.420 nan 0.000 0.216 297 P C 1.488 178.846 177.300 0.097 0.000 1.150 297 P CA 1.048 64.220 63.100 0.120 0.000 0.837 297 P CB 0.166 31.936 31.700 0.116 0.000 0.786 298 I N -0.755 119.808 120.570 -0.012 0.000 2.202 298 I HA -0.195 3.975 4.170 0.000 0.000 0.242 298 I C 2.373 178.466 176.117 -0.040 0.000 1.091 298 I CA 1.366 62.656 61.300 -0.018 0.000 1.368 298 I CB -1.061 36.906 38.000 -0.056 0.000 1.058 298 I HN -0.094 nan 8.210 nan 0.000 0.410 299 V N 0.650 120.507 119.914 -0.094 0.000 2.343 299 V HA -0.265 3.856 4.120 0.000 0.000 0.247 299 V C 2.161 178.188 176.094 -0.112 0.000 1.051 299 V CA 1.888 64.129 62.300 -0.098 0.000 1.036 299 V CB -1.341 30.412 31.823 -0.118 0.000 0.654 299 V HN 0.672 nan 8.190 nan 0.000 0.451 300 Q N -1.506 118.196 119.800 -0.164 0.000 2.444 300 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 300 Q C 1.524 177.183 176.000 -0.569 0.000 0.948 300 Q CA 1.283 56.891 55.803 -0.326 0.000 0.946 300 Q CB -0.250 28.266 28.738 -0.370 0.000 1.027 300 Q HN 0.814 nan 8.270 nan 0.000 0.513 301 H N -0.826 118.230 119.070 -0.023 0.000 3.051 301 H HA 0.189 4.745 4.556 0.000 0.000 0.218 301 H C 1.440 176.760 175.328 -0.014 0.000 0.898 301 H CA -0.084 55.955 56.048 -0.015 0.000 0.989 301 H CB 0.223 29.978 29.762 -0.012 0.000 1.343 301 H HN 0.125 nan 8.280 nan 0.000 0.499 302 R N 1.381 121.935 120.500 0.089 0.000 2.134 302 R HA -0.132 4.208 4.340 0.000 0.000 0.248 302 R C -0.964 175.352 176.300 0.027 0.000 1.143 302 R CA 2.026 58.152 56.100 0.044 0.000 0.957 302 R CB -0.916 29.392 30.300 0.014 0.000 0.867 302 R HN 0.234 nan 8.270 nan 0.000 0.441 303 P HA -0.160 nan 4.420 nan 0.000 0.215 303 P C 1.138 178.450 177.300 0.020 0.000 1.153 303 P CA 1.267 64.372 63.100 0.008 0.000 0.853 303 P CB -0.100 31.596 31.700 -0.006 0.000 0.788 304 M N -1.392 118.227 119.600 0.031 0.000 2.254 304 M HA -0.044 4.436 4.480 0.000 0.000 0.265 304 M C 1.767 178.092 176.300 0.043 0.000 1.066 304 M CA 1.629 56.953 55.300 0.040 0.000 1.123 304 M CB -1.224 31.410 32.600 0.057 0.000 1.388 304 M HN -0.179 nan 8.290 nan 0.000 0.425 305 L N -0.872 120.379 121.223 0.046 0.000 2.056 305 L HA -0.165 4.175 4.340 0.000 0.000 0.207 305 L C 2.498 179.386 176.870 0.029 0.000 1.078 305 L CA 1.039 55.901 54.840 0.037 0.000 0.749 305 L CB -0.850 41.230 42.059 0.035 0.000 0.901 305 L HN 0.275 nan 8.230 nan 0.000 0.433 306 E N 0.226 120.441 120.200 0.025 0.000 2.031 306 E HA -0.275 4.075 4.350 0.000 0.000 0.193 306 E C 1.985 178.604 176.600 0.031 0.000 0.994 306 E CA 1.312 57.725 56.400 0.021 0.000 0.800 306 E CB -0.059 29.650 29.700 0.015 0.000 0.752 306 E HN 0.455 nan 8.360 nan 0.000 0.447 307 E N 0.614 120.833 120.200 0.031 0.000 2.097 307 E HA -0.229 4.121 4.350 0.000 0.000 0.196 307 E C 2.098 178.724 176.600 0.043 0.000 1.000 307 E CA 1.079 57.500 56.400 0.035 0.000 0.804 307 E CB 0.065 29.782 29.700 0.029 0.000 0.740 307 E HN 0.105 nan 8.360 nan 0.000 0.454 308 R N -0.075 120.450 120.500 0.042 0.000 2.075 308 R HA -0.113 4.227 4.340 0.000 0.000 0.232 308 R C 2.504 178.839 176.300 0.059 0.000 1.126 308 R CA 1.062 57.190 56.100 0.046 0.000 0.963 308 R CB -0.456 29.868 30.300 0.040 0.000 0.858 308 R HN 0.263 nan 8.270 nan 0.000 0.435 309 I N 0.788 121.392 120.570 0.057 0.000 2.252 309 I HA -0.190 3.980 4.170 0.000 0.000 0.245 309 I C 2.023 178.207 176.117 0.112 0.000 1.102 309 I CA 1.167 62.510 61.300 0.072 0.000 1.385 309 I CB -0.093 37.931 38.000 0.041 0.000 1.064 309 I HN -0.155 nan 8.210 nan 0.000 0.414 310 V N 0.405 120.377 119.914 0.097 0.000 2.427 310 V HA -0.233 3.887 4.120 0.000 0.000 0.248 310 V C 2.472 178.653 176.094 0.146 0.000 1.051 310 V CA 1.884 64.265 62.300 0.135 0.000 1.048 310 V CB -0.759 31.119 31.823 0.092 0.000 0.666 310 V HN 0.464 nan 8.190 nan 0.000 0.456 311 E N 0.428 120.687 120.200 0.097 0.000 2.106 311 E HA -0.161 4.189 4.350 0.000 0.000 0.192 311 E C 2.047 178.692 176.600 0.075 0.000 0.984 311 E CA 1.305 57.748 56.400 0.071 0.000 0.806 311 E CB -0.310 29.420 29.700 0.050 0.000 0.750 311 E HN 0.535 nan 8.360 nan 0.000 0.458 312 L N -0.421 120.861 121.223 0.098 0.000 2.017 312 L HA -0.108 4.232 4.340 0.000 0.000 0.208 312 L C 2.278 179.224 176.870 0.126 0.000 1.073 312 L CA 1.335 56.233 54.840 0.098 0.000 0.745 312 L CB -0.489 41.636 42.059 0.109 0.000 0.894 312 L HN 0.220 nan 8.230 nan 0.000 0.432 313 F N 0.673 120.646 119.950 0.038 0.000 2.102 313 F HA -0.231 4.296 4.527 0.000 0.000 0.298 313 F C 2.806 178.627 175.800 0.035 0.000 1.105 313 F CA 1.629 59.659 58.000 0.050 0.000 1.239 313 F CB -0.356 38.690 39.000 0.077 0.000 0.991 313 F HN -0.109 nan 8.300 nan 0.000 0.474 314 R N 0.330 120.829 120.500 -0.002 0.000 2.094 314 R HA -0.226 4.114 4.340 0.000 0.000 0.239 314 R C 2.065 178.278 176.300 -0.146 0.000 1.137 314 R CA 2.086 58.128 56.100 -0.097 0.000 0.943 314 R CB -0.473 29.835 30.300 0.014 0.000 0.850 314 R HN 0.293 nan 8.270 nan 0.000 0.433 315 N N 0.628 119.282 118.700 -0.076 0.000 2.244 315 N HA -0.166 4.575 4.740 0.000 0.000 0.183 315 N C 1.656 177.106 175.510 -0.099 0.000 1.016 315 N CA 0.830 53.841 53.050 -0.066 0.000 0.866 315 N CB -0.298 38.174 38.487 -0.024 0.000 0.980 315 N HN 0.184 nan 8.380 nan 0.000 0.430 316 L N 0.904 122.047 121.223 -0.133 0.000 2.017 316 L HA -0.018 4.322 4.340 0.000 0.000 0.208 316 L C 2.098 178.834 176.870 -0.223 0.000 1.073 316 L CA 1.412 56.165 54.840 -0.145 0.000 0.745 316 L CB -0.509 41.485 42.059 -0.109 0.000 0.894 316 L HN 0.025 nan 8.230 nan 0.000 0.432 317 M N -0.423 118.945 119.600 -0.387 0.000 2.080 317 M HA -0.253 4.227 4.480 0.000 0.000 0.260 317 M C 2.221 178.401 176.300 -0.201 0.000 1.068 317 M CA 1.801 56.875 55.300 -0.376 0.000 1.109 317 M CB -1.047 31.253 32.600 -0.501 0.000 1.342 317 M HN 0.293 nan 8.290 nan 0.000 0.405 318 K N -0.513 119.795 120.400 -0.155 0.000 2.147 318 K HA -0.066 4.254 4.320 0.000 0.000 0.205 318 K C 2.081 178.684 176.600 0.004 0.000 1.049 318 K CA 1.526 57.777 56.287 -0.059 0.000 0.936 318 K CB -0.150 32.322 32.500 -0.047 0.000 0.722 318 K HN 0.240 nan 8.250 nan 0.000 0.446 319 S N 1.016 116.698 115.700 -0.029 0.000 2.406 319 S HA -0.047 4.423 4.470 0.000 0.000 0.228 319 S C 2.082 176.673 174.600 -0.015 0.000 1.020 319 S CA 0.907 59.100 58.200 -0.011 0.000 0.965 319 S CB -0.035 63.150 63.200 -0.025 0.000 0.798 319 S HN 0.394 nan 8.310 nan 0.000 0.488 320 A N 0.642 123.436 122.820 -0.043 0.000 2.121 320 A HA 0.097 4.417 4.320 0.000 0.000 0.218 320 A C 0.635 178.227 177.584 0.013 0.000 1.154 320 A CA 0.543 52.543 52.037 -0.061 0.000 0.679 320 A CB -0.472 18.455 19.000 -0.121 0.000 0.795 320 A HN 0.400 nan 8.150 nan 0.000 0.458 321 F N 1.528 121.402 119.950 -0.128 0.000 2.404 321 F HA 0.456 4.983 4.527 0.000 0.000 0.359 321 F C 0.054 175.790 175.800 -0.107 0.000 1.134 321 F CA -1.294 56.638 58.000 -0.113 0.000 1.160 321 F CB 0.780 39.735 39.000 -0.076 0.000 1.186 321 F HN 0.091 nan 8.300 nan 0.000 0.526 322 V N 3.485 123.178 119.914 -0.367 0.000 3.102 322 V HA 0.648 4.769 4.120 0.000 0.000 0.312 322 V C -0.952 174.877 176.094 -0.443 0.000 1.135 322 V CA -1.146 60.952 62.300 -0.338 0.000 1.022 322 V CB 1.475 33.203 31.823 -0.158 0.000 1.056 322 V HN 0.212 nan 8.190 nan 0.000 0.436 323 V N 2.123 121.854 119.914 -0.305 0.000 2.372 323 V HA 0.249 4.369 4.120 0.000 0.000 0.261 323 V C 1.322 177.393 176.094 -0.040 0.000 1.055 323 V CA 0.673 62.787 62.300 -0.309 0.000 0.930 323 V CB 0.138 31.818 31.823 -0.239 0.000 1.031 323 V HN 1.151 nan 8.190 nan 0.000 0.479 324 E N 4.809 124.961 120.200 -0.080 0.000 2.051 324 E HA -0.016 4.334 4.350 0.000 0.000 0.189 324 E C 1.012 177.657 176.600 0.074 0.000 0.979 324 E CA 0.577 57.009 56.400 0.053 0.000 0.803 324 E CB 0.364 30.029 29.700 -0.059 0.000 0.761 324 E HN 0.582 nan 8.360 nan 0.000 0.451 325 R N 1.412 121.915 120.500 0.004 0.000 2.388 325 R HA 0.182 4.522 4.340 0.000 0.000 0.314 325 R C -0.888 175.432 176.300 0.033 0.000 0.959 325 R CA -0.591 55.524 56.100 0.025 0.000 0.851 325 R CB 1.348 31.664 30.300 0.027 0.000 1.168 325 R HN 0.115 nan 8.270 nan 0.000 0.472 326 Q N 2.889 122.708 119.800 0.030 0.000 2.421 326 Q HA 0.115 4.455 4.340 0.000 0.000 0.255 326 Q C -2.143 173.911 176.000 0.089 0.000 1.013 326 Q CA -1.765 54.065 55.803 0.046 0.000 0.895 326 Q CB 0.278 29.022 28.738 0.010 0.000 1.271 326 Q HN 0.328 nan 8.270 nan 0.000 0.460 327 P HA -0.073 nan 4.420 nan 0.000 0.258 327 P C -0.663 176.685 177.300 0.080 0.000 1.172 327 P CA 0.390 63.581 63.100 0.153 0.000 0.762 327 P CB 0.303 32.000 31.700 -0.005 0.000 0.764 328 C N 5.362 124.756 119.300 0.157 0.000 2.985 328 C HA 0.492 4.952 4.460 0.000 0.000 0.332 328 C C -0.617 174.464 174.990 0.152 0.000 1.164 328 C CA -0.786 58.288 59.018 0.094 0.000 1.347 328 C CB 0.907 28.686 27.740 0.065 0.000 1.764 328 C HN 0.467 nan 8.230 nan 0.000 0.489 329 M N 6.767 126.441 119.600 0.124 0.000 2.146 329 M HA 0.263 4.743 4.480 0.000 0.000 0.352 329 M C -1.148 175.214 176.300 0.103 0.000 1.343 329 M CA -1.305 54.094 55.300 0.164 0.000 1.115 329 M CB 1.384 34.110 32.600 0.211 0.000 1.657 329 M HN 0.556 nan 8.290 nan 0.000 0.471 330 P HA -0.207 nan 4.420 nan 0.000 0.220 330 P C 1.250 178.520 177.300 -0.050 0.000 1.144 330 P CA 1.330 64.428 63.100 -0.003 0.000 0.800 330 P CB 0.075 31.760 31.700 -0.024 0.000 0.772 331 M N -0.832 118.729 119.600 -0.065 0.000 2.394 331 M HA -0.069 4.411 4.480 0.000 0.000 0.264 331 M C 0.607 176.601 176.300 -0.510 0.000 1.073 331 M CA 1.394 56.539 55.300 -0.258 0.000 1.111 331 M CB -0.672 31.764 32.600 -0.272 0.000 1.401 331 M HN 0.090 nan 8.290 nan 0.000 0.448 332 H N -0.375 118.650 119.070 -0.075 0.000 2.379 332 H HA 0.249 4.805 4.556 0.000 0.000 0.229 332 H C -1.839 173.412 175.328 -0.128 0.000 1.423 332 H CA -1.284 54.692 56.048 -0.119 0.000 1.375 332 H CB 0.424 30.105 29.762 -0.136 0.000 1.592 332 H HN 0.164 nan 8.280 nan 0.000 0.507 333 P HA -0.143 nan 4.420 nan 0.000 0.219 333 P C 0.546 177.797 177.300 -0.082 0.000 1.146 333 P CA 1.082 64.150 63.100 -0.052 0.000 0.808 333 P CB 0.539 32.203 31.700 -0.059 0.000 0.779 334 D N -0.815 119.503 120.400 -0.137 0.000 2.339 334 D HA 0.033 4.674 4.640 0.000 0.000 0.217 334 D C 0.707 176.735 176.300 -0.453 0.000 1.050 334 D CA 0.394 54.267 54.000 -0.211 0.000 0.856 334 D CB 0.072 40.745 40.800 -0.211 0.000 0.922 334 D HN 0.061 nan 8.370 nan 0.000 0.518 335 R N 1.367 121.632 120.500 -0.391 0.000 3.026 335 R HA 0.246 4.586 4.340 0.000 0.000 0.317 335 R C -2.523 173.681 176.300 -0.161 0.000 1.278 335 R CA -1.650 54.100 56.100 -0.584 0.000 1.407 335 R CB 0.539 30.547 30.300 -0.487 0.000 1.368 335 R HN 0.147 nan 8.270 nan 0.000 0.612 336 P HA 0.098 nan 4.420 nan 0.000 0.272 336 P C 0.436 177.826 177.300 0.151 0.000 1.230 336 P CA -0.172 62.975 63.100 0.079 0.000 0.788 336 P CB 1.198 32.951 31.700 0.089 0.000 0.949 337 L N -2.107 119.143 121.223 0.044 0.000 4.613 337 L HA -0.156 4.184 4.340 0.000 0.000 0.409 337 L C -0.365 176.490 176.870 -0.025 0.000 1.100 337 L CA 0.160 54.998 54.840 -0.004 0.000 1.029 337 L CB -2.086 39.976 42.059 0.006 0.000 2.137 337 L HN 0.148 nan 8.230 nan 0.000 0.713 338 V N 1.581 121.474 119.914 -0.036 0.000 2.482 338 V HA 0.560 4.680 4.120 0.000 0.000 0.295 338 V C 0.045 176.036 176.094 -0.172 0.000 1.026 338 V CA -0.475 61.779 62.300 -0.077 0.000 0.856 338 V CB 2.292 34.110 31.823 -0.009 0.000 1.001 338 V HN 0.074 nan 8.190 nan 0.000 0.424 339 I N 4.095 124.513 120.570 -0.254 0.000 2.465 339 I HA 0.527 4.697 4.170 0.000 0.000 0.291 339 I C -0.104 175.858 176.117 -0.258 0.000 1.014 339 I CA -0.916 60.200 61.300 -0.308 0.000 1.093 339 I CB 1.947 39.618 38.000 -0.549 0.000 1.267 339 I HN 0.613 nan 8.210 nan 0.000 0.431 340 K N 4.742 125.040 120.400 -0.170 0.000 2.213 340 K HA 0.422 4.742 4.320 0.000 0.000 0.270 340 K C -0.073 176.484 176.600 -0.072 0.000 1.002 340 K CA -0.338 55.877 56.287 -0.120 0.000 0.868 340 K CB 1.160 33.608 32.500 -0.086 0.000 1.093 340 K HN 0.797 nan 8.250 nan 0.000 0.454 341 T N 1.064 115.578 114.554 -0.066 0.000 2.933 341 T HA 0.195 4.545 4.350 0.000 0.000 0.306 341 T C 1.144 175.866 174.700 0.036 0.000 1.045 341 T CA 0.459 62.558 62.100 -0.002 0.000 1.143 341 T CB 0.623 69.525 68.868 0.056 0.000 1.003 341 T HN 0.937 nan 8.240 nan 0.000 0.540 342 G N 1.661 110.500 108.800 0.064 0.000 2.284 342 G HA2 -0.240 3.720 3.960 0.000 0.000 0.247 342 G HA3 -0.240 3.720 3.960 0.000 0.000 0.247 342 G C 0.103 175.047 174.900 0.075 0.000 1.012 342 G CA -0.056 45.083 45.100 0.066 0.000 0.618 342 G HN 1.111 nan 8.290 nan 0.000 0.521 343 V N 2.240 122.205 119.914 0.085 0.000 2.481 343 V HA 0.448 4.568 4.120 0.000 0.000 0.286 343 V C 0.777 176.963 176.094 0.154 0.000 1.042 343 V CA -0.612 61.749 62.300 0.101 0.000 0.928 343 V CB 1.638 33.517 31.823 0.094 0.000 0.986 343 V HN 0.462 nan 8.190 nan 0.000 0.462 344 Q N 3.731 123.605 119.800 0.124 0.000 2.364 344 Q HA 0.433 4.773 4.340 0.000 0.000 0.267 344 Q C -0.751 175.345 176.000 0.161 0.000 0.999 344 Q CA 0.250 56.111 55.803 0.097 0.000 0.886 344 Q CB 0.728 29.491 28.738 0.042 0.000 1.243 344 Q HN 0.705 nan 8.270 nan 0.000 0.415 345 F N -1.802 118.145 119.950 -0.006 0.000 2.613 345 F HA 0.770 5.297 4.527 0.000 0.000 0.314 345 F C -0.638 175.159 175.800 -0.005 0.000 1.075 345 F CA -1.031 56.963 58.000 -0.010 0.000 0.945 345 F CB 1.614 40.606 39.000 -0.014 0.000 1.310 345 F HN 0.431 nan 8.300 nan 0.000 0.467 346 T N -0.769 113.858 114.554 0.122 0.000 2.906 346 T HA 0.751 5.101 4.350 0.000 0.000 0.295 346 T C -1.107 173.714 174.700 0.201 0.000 1.075 346 T CA -0.396 61.720 62.100 0.026 0.000 1.005 346 T CB 1.842 70.692 68.868 -0.030 0.000 1.136 346 T HN 1.195 nan 8.240 nan 0.000 0.498 347 T N 0.568 115.251 114.554 0.214 0.000 2.853 347 T HA 0.643 4.993 4.350 0.000 0.000 0.311 347 T C -2.052 172.795 174.700 0.244 0.000 1.307 347 T CA -0.790 61.463 62.100 0.255 0.000 1.019 347 T CB 1.824 70.930 68.868 0.396 0.000 1.264 347 T HN 1.011 nan 8.240 nan 0.000 0.497 348 K N 2.382 122.839 120.400 0.095 0.000 2.501 348 K HA 0.717 5.037 4.320 0.000 0.000 0.252 348 K C -1.199 175.285 176.600 -0.193 0.000 0.934 348 K CA -0.794 55.504 56.287 0.018 0.000 0.797 348 K CB 1.855 34.353 32.500 -0.003 0.000 1.270 348 K HN 0.581 nan 8.250 nan 0.000 0.431 349 V N 0.193 119.952 119.914 -0.258 0.000 2.919 349 V HA 0.765 4.885 4.120 0.000 0.000 0.316 349 V C -0.822 175.115 176.094 -0.261 0.000 1.077 349 V CA -1.016 61.011 62.300 -0.455 0.000 0.977 349 V CB 1.703 33.063 31.823 -0.772 0.000 1.039 349 V HN 0.915 nan 8.190 nan 0.000 0.441 350 R N 1.699 122.026 120.500 -0.289 0.000 2.725 350 R HA 0.759 5.099 4.340 0.000 0.000 0.277 350 R C -1.986 174.260 176.300 -0.090 0.000 0.987 350 R CA -0.795 55.205 56.100 -0.165 0.000 0.901 350 R CB 2.008 32.191 30.300 -0.196 0.000 1.207 350 R HN 0.842 nan 8.270 nan 0.000 0.463 351 L N 5.981 127.197 121.223 -0.011 0.000 2.295 351 L HA 0.367 4.707 4.340 0.000 0.000 0.281 351 L C -0.283 176.526 176.870 -0.101 0.000 1.018 351 L CA -0.090 54.767 54.840 0.028 0.000 0.841 351 L CB 1.410 43.492 42.059 0.038 0.000 1.218 351 L HN 0.868 nan 8.230 nan 0.000 0.424 352 L N 4.777 125.917 121.223 -0.137 0.000 2.633 352 L HA 0.052 4.393 4.340 0.000 0.000 0.235 352 L C 0.277 177.023 176.870 -0.206 0.000 1.163 352 L CA 0.162 54.894 54.840 -0.180 0.000 0.859 352 L CB -0.322 41.623 42.059 -0.191 0.000 0.973 352 L HN 0.355 nan 8.230 nan 0.000 0.451 353 V N 1.110 120.862 119.914 -0.270 0.000 2.320 353 V HA 0.068 4.188 4.120 0.000 0.000 0.265 353 V C 0.611 176.427 176.094 -0.463 0.000 1.048 353 V CA -0.517 61.504 62.300 -0.466 0.000 0.865 353 V CB 0.975 32.410 31.823 -0.646 0.000 1.043 353 V HN 0.159 nan 8.190 nan 0.000 0.474 354 K N 5.421 125.641 120.400 -0.300 0.000 2.111 354 K HA 0.240 4.560 4.320 0.000 0.000 0.249 354 K C -1.184 175.477 176.600 0.102 0.000 1.157 354 K CA -0.228 55.995 56.287 -0.106 0.000 1.048 354 K CB -0.079 32.391 32.500 -0.050 0.000 1.498 354 K HN 0.361 nan 8.250 nan 0.000 0.344 355 F N 4.288 124.221 119.950 -0.028 0.000 2.375 355 F HA 0.328 4.855 4.527 0.000 0.000 0.361 355 F C -1.682 174.108 175.800 -0.017 0.000 1.117 355 F CA -2.966 55.023 58.000 -0.019 0.000 1.037 355 F CB 1.629 40.589 39.000 -0.067 0.000 1.192 355 F HN 0.364 nan 8.300 nan 0.000 0.452 356 P HA -0.136 nan 4.420 nan 0.000 0.218 356 P C 1.073 178.431 177.300 0.096 0.000 1.149 356 P CA 1.333 64.493 63.100 0.100 0.000 0.817 356 P CB 0.390 32.136 31.700 0.076 0.000 0.785 357 E N -0.315 119.942 120.200 0.097 0.000 2.171 357 E HA -0.156 4.195 4.350 0.000 0.000 0.197 357 E C 1.542 178.213 176.600 0.118 0.000 0.997 357 E CA 0.982 57.442 56.400 0.100 0.000 0.810 357 E CB -1.003 28.768 29.700 0.118 0.000 0.738 357 E HN 0.288 nan 8.360 nan 0.000 0.467 358 L N 0.764 122.056 121.223 0.115 0.000 2.591 358 L HA 0.082 4.422 4.340 0.000 0.000 0.228 358 L C 0.579 177.488 176.870 0.066 0.000 1.133 358 L CA -0.475 54.421 54.840 0.093 0.000 0.880 358 L CB -0.356 41.742 42.059 0.065 0.000 1.033 358 L HN 0.052 nan 8.230 nan 0.000 0.450 359 N N 0.366 119.103 118.700 0.062 0.000 2.447 359 N HA -0.132 4.608 4.740 0.000 0.000 0.263 359 N C 0.008 175.586 175.510 0.114 0.000 1.226 359 N CA 0.408 53.453 53.050 -0.009 0.000 0.906 359 N CB -0.015 38.486 38.487 0.023 0.000 1.060 359 N HN 0.099 nan 8.380 nan 0.000 0.468 360 Y N -0.393 119.922 120.300 0.026 0.000 4.668 360 Y HA -0.306 4.244 4.550 0.000 0.000 0.234 360 Y C 1.467 177.387 175.900 0.032 0.000 1.056 360 Y CA 1.113 59.226 58.100 0.023 0.000 2.025 360 Y CB -1.994 36.476 38.460 0.017 0.000 1.613 360 Y HN 0.757 nan 8.280 nan 0.000 0.653 361 Q N 0.170 120.056 119.800 0.144 0.000 2.324 361 Q HA 0.201 4.541 4.340 0.000 0.000 0.207 361 Q C 0.360 176.423 176.000 0.105 0.000 0.928 361 Q CA 0.374 56.252 55.803 0.125 0.000 0.890 361 Q CB 0.376 29.185 28.738 0.119 0.000 1.001 361 Q HN 0.538 nan 8.270 nan 0.000 0.517 362 L N 1.819 123.090 121.223 0.080 0.000 2.334 362 L HA 0.431 4.772 4.340 0.000 0.000 0.277 362 L C -0.287 176.632 176.870 0.081 0.000 1.075 362 L CA -0.492 54.390 54.840 0.071 0.000 0.804 362 L CB 1.198 43.277 42.059 0.032 0.000 1.174 362 L HN -0.066 nan 8.230 nan 0.000 0.438 363 K N 3.655 124.112 120.400 0.095 0.000 2.358 363 K HA 0.471 4.791 4.320 0.000 0.000 0.260 363 K C -1.110 175.584 176.600 0.158 0.000 0.956 363 K CA -0.666 55.689 56.287 0.114 0.000 0.834 363 K CB 1.194 33.758 32.500 0.107 0.000 1.102 363 K HN 0.427 nan 8.250 nan 0.000 0.431 364 I N 4.042 124.749 120.570 0.229 0.000 2.331 364 I HA 0.273 4.443 4.170 0.000 0.000 0.292 364 I C -0.066 176.313 176.117 0.435 0.000 0.998 364 I CA -0.560 60.969 61.300 0.381 0.000 1.267 364 I CB 1.050 39.395 38.000 0.576 0.000 1.386 364 I HN 0.605 nan 8.210 nan 0.000 0.476 365 K N 5.598 126.185 120.400 0.311 0.000 2.235 365 K HA 0.580 4.900 4.320 0.000 0.000 0.266 365 K C -1.199 175.434 176.600 0.055 0.000 0.980 365 K CA -0.470 55.936 56.287 0.198 0.000 0.849 365 K CB 2.040 34.612 32.500 0.120 0.000 1.098 365 K HN 0.466 nan 8.250 nan 0.000 0.445 366 V N 5.049 124.873 119.914 -0.150 0.000 2.732 366 V HA 0.720 4.840 4.120 0.000 0.000 0.310 366 V C -0.739 175.168 176.094 -0.311 0.000 1.053 366 V CA -0.216 61.777 62.300 -0.512 0.000 0.957 366 V CB 1.051 32.234 31.823 -1.067 0.000 1.018 366 V HN 1.132 nan 8.190 nan 0.000 0.452 367 C N 5.018 124.125 119.300 -0.321 0.000 3.295 367 C HA 0.735 5.195 4.460 0.000 0.000 0.341 367 C C -1.055 173.848 174.990 -0.144 0.000 1.418 367 C CA -0.978 57.945 59.018 -0.159 0.000 1.240 367 C CB 0.700 28.391 27.740 -0.082 0.000 1.562 367 C HN 1.120 nan 8.230 nan 0.000 0.457 368 I N 0.820 121.357 120.570 -0.056 0.000 2.730 368 I HA 0.504 4.674 4.170 0.000 0.000 0.298 368 I C -0.931 175.208 176.117 0.036 0.000 1.089 368 I CA 0.053 61.340 61.300 -0.022 0.000 1.041 368 I CB 1.839 39.828 38.000 -0.018 0.000 1.235 368 I HN 0.971 nan 8.210 nan 0.000 0.423 369 D N 3.676 124.120 120.400 0.074 0.000 2.699 369 D HA -0.197 4.443 4.640 0.000 0.000 0.239 369 D C -0.279 176.051 176.300 0.050 0.000 1.136 369 D CA 0.926 54.989 54.000 0.104 0.000 0.668 369 D CB -0.629 40.274 40.800 0.171 0.000 1.060 369 D HN 0.608 nan 8.370 nan 0.000 0.429 370 K N 0.320 120.734 120.400 0.023 0.000 2.098 370 K HA 0.204 4.524 4.320 0.000 0.000 0.244 370 K C 1.204 177.811 176.600 0.012 0.000 1.014 370 K CA -0.052 56.243 56.287 0.014 0.000 0.917 370 K CB 1.347 33.851 32.500 0.006 0.000 1.072 370 K HN -0.074 nan 8.250 nan 0.000 0.477 371 D N 0.366 120.773 120.400 0.011 0.000 4.494 371 D HA -0.314 4.326 4.640 0.000 0.000 0.296 371 D C 1.086 177.390 176.300 0.005 0.000 0.698 371 D CA 2.960 56.965 54.000 0.009 0.000 1.701 371 D CB -1.269 39.536 40.800 0.009 0.000 0.986 371 D HN 0.626 nan 8.370 nan 0.000 0.424 372 S N -0.161 115.539 115.700 -0.000 0.000 2.469 372 S HA 0.091 4.561 4.470 0.000 0.000 0.238 372 S C 1.555 176.157 174.600 0.003 0.000 0.998 372 S CA 1.127 59.325 58.200 -0.004 0.000 0.957 372 S CB 0.093 63.282 63.200 -0.017 0.000 0.764 372 S HN 0.584 nan 8.310 nan 0.000 0.514 373 G N 0.179 108.986 108.800 0.012 0.000 4.125 373 G HA2 0.347 4.307 3.960 0.000 0.000 0.301 373 G HA3 0.347 4.307 3.960 0.000 0.000 0.301 373 G C -0.117 174.792 174.900 0.015 0.000 1.273 373 G CA -0.302 44.811 45.100 0.021 0.000 1.095 373 G HN 0.254 nan 8.290 nan 0.000 0.582 374 D N -1.074 119.332 120.400 0.009 0.000 2.097 374 D HA 0.046 4.686 4.640 0.000 0.000 0.325 374 D C 1.740 178.043 176.300 0.005 0.000 1.087 374 D CA 0.905 54.909 54.000 0.007 0.000 0.917 374 D CB 1.303 42.108 40.800 0.008 0.000 1.784 374 D HN 0.274 nan 8.370 nan 0.000 0.532 375 V N -0.710 119.207 119.914 0.005 0.000 5.243 375 V HA 0.711 4.831 4.120 0.000 0.000 0.129 375 V C 0.106 176.202 176.094 0.003 0.000 0.924 375 V CA -0.039 62.263 62.300 0.004 0.000 1.377 375 V CB 0.031 31.856 31.823 0.004 0.000 2.235 375 V HN -0.017 nan 8.190 nan 0.000 0.454 376 A N 0.171 122.992 122.820 0.002 0.000 2.310 376 A HA 0.982 5.302 4.320 0.000 0.000 0.299 376 A C 0.251 177.835 177.584 -0.001 0.000 1.147 376 A CA 0.564 52.602 52.037 0.001 0.000 0.818 376 A CB 0.465 19.466 19.000 0.001 0.000 1.096 376 A HN 2.579 nan 8.150 nan 0.000 0.495 377 A N 0.719 123.538 122.820 -0.001 0.000 4.021 377 A HA 0.309 4.629 4.320 0.000 0.000 0.194 377 A C -0.099 177.484 177.584 -0.001 0.000 1.182 377 A CA -0.212 51.823 52.037 -0.003 0.000 1.002 377 A CB -1.349 17.646 19.000 -0.007 0.000 1.432 377 A HN 2.246 nan 8.150 nan 0.000 0.713 378 L N -1.257 119.963 121.223 -0.004 0.000 2.483 378 L HA 0.681 5.021 4.340 0.000 0.000 0.277 378 L C 0.498 177.368 176.870 0.001 0.000 1.248 378 L CA -0.042 54.797 54.840 -0.002 0.000 0.825 378 L CB 0.063 42.114 42.059 -0.013 0.000 1.096 378 L HN 0.893 nan 8.230 nan 0.000 0.512 379 R N 0.091 120.594 120.500 0.005 0.000 2.707 379 R HA 0.461 4.801 4.340 0.000 0.000 0.272 379 R C 0.322 176.629 176.300 0.011 0.000 1.011 379 R CA 0.171 56.275 56.100 0.007 0.000 0.893 379 R CB 1.793 32.097 30.300 0.006 0.000 1.233 379 R HN 0.999 nan 8.270 nan 0.000 0.464 380 G N 0.991 109.796 108.800 0.009 0.000 2.299 380 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 380 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 380 G C -0.167 174.743 174.900 0.017 0.000 1.027 380 G CA 0.389 45.496 45.100 0.013 0.000 0.619 380 G HN 0.630 nan 8.290 nan 0.000 0.513 381 S N 1.406 117.119 115.700 0.022 0.000 2.569 381 S HA 0.437 4.907 4.470 0.000 0.000 0.274 381 S C 0.884 175.510 174.600 0.044 0.000 1.353 381 S CA 0.072 58.297 58.200 0.043 0.000 1.023 381 S CB 0.710 63.924 63.200 0.024 0.000 0.876 381 S HN 0.662 nan 8.310 nan 0.000 0.540 382 R N 0.850 121.404 120.500 0.091 0.000 2.577 382 R HA 0.508 4.848 4.340 0.000 0.000 0.269 382 R C -0.097 176.159 176.300 -0.073 0.000 1.084 382 R CA -0.584 55.479 56.100 -0.062 0.000 1.163 382 R CB 0.470 30.714 30.300 -0.092 0.000 1.100 382 R HN 0.547 nan 8.270 nan 0.000 0.547 383 K N 1.228 121.389 120.400 -0.399 0.000 2.422 383 K HA 0.447 4.767 4.320 0.000 0.000 0.251 383 K C -1.593 174.606 176.600 -0.669 0.000 0.933 383 K CA -0.441 55.683 56.287 -0.271 0.000 0.798 383 K CB 1.066 33.497 32.500 -0.114 0.000 1.238 383 K HN 0.322 nan 8.250 nan 0.000 0.428 384 F N 0.746 120.653 119.950 -0.072 0.000 2.631 384 F HA 0.505 5.032 4.527 0.000 0.000 0.328 384 F C -0.350 175.417 175.800 -0.055 0.000 1.067 384 F CA -0.864 57.081 58.000 -0.093 0.000 0.969 384 F CB 2.277 41.165 39.000 -0.187 0.000 1.332 384 F HN 0.536 nan 8.300 nan 0.000 0.490 385 N N 0.127 118.919 118.700 0.154 0.000 2.229 385 N HA 0.590 5.330 4.740 0.000 0.000 0.298 385 N C -1.611 173.959 175.510 0.099 0.000 1.114 385 N CA -0.718 52.384 53.050 0.087 0.000 0.776 385 N CB 2.430 40.948 38.487 0.052 0.000 1.501 385 N HN 0.357 nan 8.380 nan 0.000 0.474 386 I N 2.276 122.888 120.570 0.069 0.000 2.395 386 I HA 0.251 4.421 4.170 0.000 0.000 0.289 386 I C -0.472 175.680 176.117 0.058 0.000 1.023 386 I CA -0.401 60.948 61.300 0.081 0.000 1.350 386 I CB 0.607 38.632 38.000 0.041 0.000 1.409 386 I HN 0.275 nan 8.210 nan 0.000 0.507 387 L N 5.584 126.847 121.223 0.067 0.000 2.330 387 L HA 0.869 5.209 4.340 0.000 0.000 0.271 387 L C 0.464 177.354 176.870 0.032 0.000 1.013 387 L CA -0.460 54.409 54.840 0.048 0.000 0.816 387 L CB 1.708 43.800 42.059 0.054 0.000 1.287 387 L HN 0.863 nan 8.230 nan 0.000 0.435 388 G N 0.617 109.437 108.800 0.033 0.000 2.373 388 G HA2 -0.134 3.826 3.960 0.000 0.000 0.634 388 G HA3 -0.134 3.826 3.960 0.000 0.000 0.634 388 G C -0.640 174.293 174.900 0.054 0.000 1.267 388 G CA -0.899 44.223 45.100 0.037 0.000 1.008 388 G HN 0.439 nan 8.290 nan 0.000 0.497 389 T N 1.363 115.964 114.554 0.078 0.000 2.775 389 T HA 0.233 4.583 4.350 0.000 0.000 0.281 389 T C 1.530 176.336 174.700 0.176 0.000 0.908 389 T CA 0.646 62.809 62.100 0.105 0.000 1.123 389 T CB 0.682 69.607 68.868 0.095 0.000 0.879 389 T HN 0.648 nan 8.240 nan 0.000 0.547 390 N N 2.671 121.454 118.700 0.139 0.000 2.223 390 N HA -0.088 4.652 4.740 0.000 0.000 0.185 390 N C 0.892 176.558 175.510 0.261 0.000 1.016 390 N CA 0.963 54.095 53.050 0.137 0.000 0.863 390 N CB 0.251 38.786 38.487 0.082 0.000 0.983 390 N HN 0.743 nan 8.380 nan 0.000 0.429 391 T N -3.104 111.615 114.554 0.275 0.000 2.930 391 T HA 0.659 5.009 4.350 0.000 0.000 0.290 391 T C -0.856 173.966 174.700 0.204 0.000 1.052 391 T CA -0.931 61.356 62.100 0.311 0.000 1.017 391 T CB 2.445 71.419 68.868 0.177 0.000 1.137 391 T HN -0.019 nan 8.240 nan 0.000 0.511 392 K N 1.086 121.538 120.400 0.087 0.000 2.561 392 K HA 0.543 4.863 4.320 0.000 0.000 0.254 392 K C -1.508 175.049 176.600 -0.073 0.000 0.942 392 K CA -0.640 55.538 56.287 -0.182 0.000 0.818 392 K CB 2.008 33.992 32.500 -0.861 0.000 1.306 392 K HN 0.628 nan 8.250 nan 0.000 0.435 393 V N 5.036 124.931 119.914 -0.032 0.000 2.614 393 V HA 0.290 4.410 4.120 0.000 0.000 0.291 393 V C 0.663 176.733 176.094 -0.039 0.000 1.049 393 V CA -0.332 61.981 62.300 0.021 0.000 1.038 393 V CB 1.136 33.016 31.823 0.095 0.000 0.980 393 V HN 0.896 nan 8.190 nan 0.000 0.481 394 M N 5.931 125.514 119.600 -0.027 0.000 2.180 394 M HA 0.435 4.915 4.480 0.000 0.000 0.358 394 M C -0.256 175.925 176.300 -0.197 0.000 1.233 394 M CA 0.039 55.294 55.300 -0.075 0.000 1.114 394 M CB 0.502 33.102 32.600 -0.000 0.000 1.594 394 M HN 0.995 nan 8.290 nan 0.000 0.467 395 N N 3.533 122.066 118.700 -0.279 0.000 3.344 395 N HA 0.390 5.130 4.740 0.000 0.000 0.296 395 N C -1.221 174.101 175.510 -0.312 0.000 1.571 395 N CA -0.863 51.885 53.050 -0.503 0.000 0.844 395 N CB 0.875 38.758 38.487 -1.006 0.000 1.718 395 N HN 0.712 nan 8.380 nan 0.000 0.589 396 M N -0.289 119.126 119.600 -0.308 0.000 2.655 396 M HA 0.272 4.752 4.480 0.000 0.000 0.311 396 M C 0.602 176.838 176.300 -0.108 0.000 1.229 396 M CA -0.223 54.983 55.300 -0.157 0.000 0.972 396 M CB 0.100 32.638 32.600 -0.104 0.000 1.366 396 M HN 0.627 nan 8.290 nan 0.000 0.500 397 E N 2.214 122.343 120.200 -0.119 0.000 2.054 397 E HA -0.268 4.082 4.350 0.000 0.000 0.225 397 E C 1.238 177.820 176.600 -0.031 0.000 1.048 397 E CA 2.260 58.630 56.400 -0.050 0.000 0.899 397 E CB -0.039 29.636 29.700 -0.042 0.000 0.801 397 E HN 0.504 nan 8.360 nan 0.000 0.495 398 E N -0.344 119.832 120.200 -0.040 0.000 2.352 398 E HA -0.283 4.067 4.350 0.000 0.000 0.203 398 E C 1.144 177.728 176.600 -0.028 0.000 1.024 398 E CA 1.064 57.445 56.400 -0.031 0.000 0.842 398 E CB -0.288 29.389 29.700 -0.038 0.000 0.753 398 E HN 0.461 nan 8.360 nan 0.000 0.508 399 S N -0.552 115.129 115.700 -0.032 0.000 2.868 399 S HA -0.273 4.197 4.470 0.000 0.000 0.270 399 S C 0.032 174.613 174.600 -0.030 0.000 1.300 399 S CA 1.036 59.221 58.200 -0.026 0.000 1.362 399 S CB -2.149 61.044 63.200 -0.013 0.000 1.685 399 S HN 0.380 nan 8.310 nan 0.000 0.682 400 N N 3.272 121.950 118.700 -0.036 0.000 2.416 400 N HA 0.197 4.937 4.740 0.000 0.000 0.271 400 N C 0.710 176.190 175.510 -0.049 0.000 1.245 400 N CA 0.796 53.823 53.050 -0.039 0.000 0.940 400 N CB 0.243 38.705 38.487 -0.042 0.000 1.175 400 N HN 0.565 nan 8.380 nan 0.000 0.483 401 N N 1.074 119.747 118.700 -0.046 0.000 2.946 401 N HA -0.193 4.547 4.740 0.000 0.000 0.228 401 N C 0.680 176.163 175.510 -0.046 0.000 0.873 401 N CA 1.654 54.673 53.050 -0.051 0.000 1.029 401 N CB -1.361 37.083 38.487 -0.071 0.000 1.047 401 N HN 0.874 nan 8.380 nan 0.000 0.612 402 G N -0.609 108.164 108.800 -0.045 0.000 2.314 402 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 402 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 402 G C -0.131 174.736 174.900 -0.055 0.000 1.059 402 G CA 0.667 45.741 45.100 -0.043 0.000 0.982 402 G HN 0.611 nan 8.290 nan 0.000 0.505 403 S N -0.525 115.132 115.700 -0.072 0.000 2.562 403 S HA 0.574 5.044 4.470 0.000 0.000 0.275 403 S C 0.763 175.308 174.600 -0.091 0.000 1.281 403 S CA -0.680 57.468 58.200 -0.086 0.000 1.045 403 S CB 1.574 64.712 63.200 -0.104 0.000 0.962 403 S HN 0.456 nan 8.310 nan 0.000 0.503 404 L N 3.453 124.622 121.223 -0.090 0.000 2.418 404 L HA 0.318 4.658 4.340 0.000 0.000 0.274 404 L C 0.550 177.371 176.870 -0.082 0.000 1.135 404 L CA 0.059 54.846 54.840 -0.089 0.000 0.870 404 L CB 0.180 42.197 42.059 -0.070 0.000 1.154 404 L HN 0.854 nan 8.230 nan 0.000 0.462 405 S N 2.376 118.022 115.700 -0.089 0.000 2.596 405 S HA 0.900 5.370 4.470 0.000 0.000 0.270 405 S C -1.015 173.536 174.600 -0.082 0.000 1.155 405 S CA -0.744 57.408 58.200 -0.080 0.000 0.827 405 S CB 2.193 65.337 63.200 -0.094 0.000 1.130 405 S HN 0.666 nan 8.310 nan 0.000 0.467 406 A N 0.774 123.552 122.820 -0.070 0.000 2.385 406 A HA 0.744 5.064 4.320 0.000 0.000 0.290 406 A C -0.745 176.755 177.584 -0.141 0.000 1.094 406 A CA -0.467 51.496 52.037 -0.123 0.000 0.729 406 A CB 1.114 20.080 19.000 -0.057 0.000 1.194 406 A HN 0.844 nan 8.150 nan 0.000 0.442 407 E N 2.138 122.216 120.200 -0.204 0.000 2.179 407 E HA 0.637 4.987 4.350 0.000 0.000 0.275 407 E C -1.676 174.784 176.600 -0.232 0.000 0.945 407 E CA -0.436 55.900 56.400 -0.107 0.000 0.792 407 E CB 0.891 30.552 29.700 -0.065 0.000 1.125 407 E HN 0.479 nan 8.360 nan 0.000 0.397 408 F N 3.309 123.270 119.950 0.018 0.000 2.467 408 F HA 0.449 4.976 4.527 0.000 0.000 0.336 408 F C 0.386 176.126 175.800 -0.099 0.000 1.123 408 F CA -0.661 57.334 58.000 -0.009 0.000 0.964 408 F CB 1.482 40.497 39.000 0.024 0.000 1.136 408 F HN 0.182 nan 8.300 nan 0.000 0.447 409 K N 1.223 121.635 120.400 0.020 0.000 2.395 409 K HA 0.415 4.735 4.320 0.000 0.000 0.245 409 K C -0.351 176.148 176.600 -0.168 0.000 1.017 409 K CA -0.996 55.179 56.287 -0.187 0.000 0.852 409 K CB 1.534 33.850 32.500 -0.306 0.000 1.311 409 K HN 0.647 nan 8.250 nan 0.000 0.452 410 H N -0.764 118.252 119.070 -0.090 0.000 2.958 410 H HA -0.186 4.371 4.556 0.000 0.000 0.274 410 H C -0.242 174.999 175.328 -0.145 0.000 1.184 410 H CA 0.513 56.510 56.048 -0.085 0.000 1.143 410 H CB -1.837 27.901 29.762 -0.040 0.000 1.297 410 H HN 0.376 nan 8.280 nan 0.000 0.356 411 L N 0.673 121.718 121.223 -0.296 0.000 2.452 411 L HA 0.319 4.659 4.340 0.000 0.000 0.267 411 L C 1.051 177.738 176.870 -0.304 0.000 1.188 411 L CA 0.709 55.264 54.840 -0.475 0.000 0.821 411 L CB 1.123 42.485 42.059 -1.162 0.000 1.102 411 L HN 0.069 nan 8.230 nan 0.000 0.470 412 T N 2.708 117.251 114.554 -0.019 0.000 2.916 412 T HA 0.548 4.898 4.350 0.000 0.000 0.305 412 T C -0.729 174.117 174.700 0.243 0.000 1.119 412 T CA -0.524 61.681 62.100 0.176 0.000 1.008 412 T CB 1.464 70.390 68.868 0.096 0.000 1.129 412 T HN 0.267 nan 8.240 nan 0.000 0.480 413 L N 2.965 124.319 121.223 0.219 0.000 2.325 413 L HA 0.740 5.080 4.340 0.000 0.000 0.278 413 L C 0.059 177.009 176.870 0.133 0.000 1.023 413 L CA -0.977 53.942 54.840 0.132 0.000 0.811 413 L CB 1.820 43.847 42.059 -0.055 0.000 1.249 413 L HN 0.448 nan 8.230 nan 0.000 0.431 414 R N 2.004 122.616 120.500 0.186 0.000 2.574 414 R HA 0.279 4.619 4.340 0.000 0.000 0.288 414 R C -0.853 175.580 176.300 0.221 0.000 1.004 414 R CA -0.661 55.547 56.100 0.179 0.000 0.895 414 R CB 2.144 32.503 30.300 0.099 0.000 1.191 414 R HN 0.698 nan 8.270 nan 0.000 0.444 415 E N 2.425 122.729 120.200 0.173 0.000 2.414 415 E HA -0.099 4.251 4.350 0.000 0.000 0.263 415 E C -0.925 175.590 176.600 -0.141 0.000 1.000 415 E CA 0.110 56.423 56.400 -0.145 0.000 0.914 415 E CB 0.903 30.492 29.700 -0.184 0.000 0.948 415 E HN 0.458 nan 8.360 nan 0.000 0.444 416 Q N 5.029 124.689 119.800 -0.234 0.000 2.406 416 Q HA 0.150 4.490 4.340 0.000 0.000 0.242 416 Q C -0.623 175.291 176.000 -0.144 0.000 1.036 416 Q CA -0.299 55.424 55.803 -0.133 0.000 0.904 416 Q CB 0.648 29.315 28.738 -0.118 0.000 1.244 416 Q HN 0.421 nan 8.270 nan 0.000 0.478 417 R N 2.007 122.451 120.500 -0.094 0.000 2.607 417 R HA 0.557 4.897 4.340 0.000 0.000 0.261 417 R C -0.522 175.745 176.300 -0.054 0.000 1.051 417 R CA 0.058 56.110 56.100 -0.080 0.000 1.110 417 R CB 0.902 31.166 30.300 -0.060 0.000 1.158 417 R HN 0.985 nan 8.270 nan 0.000 0.543 418 C N -0.868 118.405 119.300 -0.046 0.000 0.168 418 C HA 0.084 4.544 4.460 0.000 0.000 0.017 418 C C 0.995 175.966 174.990 -0.031 0.000 0.171 418 C CA -0.172 58.827 59.018 -0.032 0.000 0.499 418 C CB -1.821 25.905 27.740 -0.024 0.000 3.212 418 C HN 1.323 nan 8.230 nan 0.000 1.118 419 G N 1.111 109.897 108.800 -0.022 0.000 2.481 419 G HA2 0.013 3.973 3.960 0.000 0.000 0.230 419 G HA3 0.013 3.973 3.960 0.000 0.000 0.230 419 G C -0.903 173.987 174.900 -0.017 0.000 1.210 419 G CA 0.361 45.449 45.100 -0.019 0.000 0.936 419 G HN 2.066 nan 8.290 nan 0.000 0.583 420 N N 1.295 119.985 118.700 -0.016 0.000 2.354 420 N HA 0.607 5.347 4.740 0.000 0.000 0.287 420 N C 0.238 175.739 175.510 -0.015 0.000 1.016 420 N CA -0.094 52.948 53.050 -0.013 0.000 0.871 420 N CB 2.330 40.812 38.487 -0.009 0.000 1.299 420 N HN 1.250 nan 8.380 nan 0.000 0.482 421 G N 0.247 109.039 108.800 -0.014 0.000 3.418 421 G HA2 0.679 4.639 3.960 0.000 0.000 0.179 421 G HA3 0.679 4.639 3.960 0.000 0.000 0.179 421 G C 0.030 174.926 174.900 -0.007 0.000 1.212 421 G CA 0.215 45.307 45.100 -0.013 0.000 0.935 421 G HN 0.714 nan 8.290 nan 0.000 0.716 422 G N -1.567 107.229 108.800 -0.006 0.000 4.314 422 G HA2 0.237 4.197 3.960 0.000 0.000 0.166 422 G HA3 0.237 4.197 3.960 0.000 0.000 0.166 422 G C 0.451 175.352 174.900 0.002 0.000 1.213 422 G CA 0.796 45.895 45.100 -0.001 0.000 1.027 422 G HN 0.850 nan 8.290 nan 0.000 0.352 423 R N 0.196 120.698 120.500 0.005 0.000 3.878 423 R HA -0.130 4.211 4.340 0.000 0.000 0.330 423 R C 0.863 177.170 176.300 0.011 0.000 1.186 423 R CA 0.414 56.519 56.100 0.010 0.000 0.885 423 R CB -2.217 28.087 30.300 0.008 0.000 1.377 423 R HN 1.091 nan 8.270 nan 0.000 0.523 424 A N 1.178 124.004 122.820 0.010 0.000 2.366 424 A HA 0.442 4.762 4.320 0.000 0.000 0.250 424 A C 0.712 178.305 177.584 0.014 0.000 1.099 424 A CA 0.733 52.776 52.037 0.010 0.000 0.794 424 A CB 0.174 19.178 19.000 0.008 0.000 1.056 424 A HN 0.552 nan 8.150 nan 0.000 0.499 425 N N -2.455 116.253 118.700 0.013 0.000 6.841 425 N HA -0.165 4.575 4.740 0.000 0.000 0.420 425 N C -0.434 175.088 175.510 0.020 0.000 0.944 425 N CA 0.571 53.631 53.050 0.016 0.000 1.444 425 N CB -0.955 37.542 38.487 0.017 0.000 0.807 425 N HN 0.831 nan 8.380 nan 0.000 0.332 426 C N 0.864 120.178 119.300 0.023 0.000 2.652 426 C HA 0.112 4.572 4.460 0.000 0.000 0.412 426 C C 1.400 176.412 174.990 0.035 0.000 1.294 426 C CA 0.915 59.950 59.018 0.027 0.000 2.127 426 C CB 0.102 27.859 27.740 0.028 0.000 2.691 426 C HN 0.947 nan 8.230 nan 0.000 0.615 427 D N 0.921 121.343 120.400 0.036 0.000 3.079 427 D HA -0.222 4.418 4.640 0.000 0.000 0.214 427 D C 0.779 177.104 176.300 0.041 0.000 1.145 427 D CA 1.892 55.918 54.000 0.044 0.000 0.958 427 D CB -1.029 39.808 40.800 0.060 0.000 1.117 427 D HN 1.353 nan 8.370 nan 0.000 0.416 428 A N -1.094 121.746 122.820 0.033 0.000 2.816 428 A HA -0.192 4.128 4.320 0.000 0.000 0.270 428 A C 0.925 178.529 177.584 0.034 0.000 1.413 428 A CA 1.958 54.013 52.037 0.029 0.000 0.866 428 A CB -1.785 17.233 19.000 0.029 0.000 1.032 428 A HN 1.254 nan 8.150 nan 0.000 0.642 429 S N -1.909 113.814 115.700 0.038 0.000 3.783 429 S HA -0.055 4.415 4.470 0.000 0.000 0.497 429 S C 0.125 174.758 174.600 0.055 0.000 0.804 429 S CA 0.721 58.947 58.200 0.043 0.000 1.361 429 S CB -1.871 61.349 63.200 0.033 0.000 0.873 429 S HN 2.119 nan 8.310 nan 0.000 0.671 430 L N -0.789 120.476 121.223 0.069 0.000 1.152 430 L HA -0.183 4.157 4.340 0.000 0.000 0.395 430 L C 0.707 177.617 176.870 0.066 0.000 1.003 430 L CA 0.468 55.358 54.840 0.083 0.000 1.222 430 L CB -0.567 41.552 42.059 0.100 0.000 0.742 430 L HN 0.718 nan 8.230 nan 0.000 0.402 431 I N 0.156 120.763 120.570 0.063 0.000 3.060 431 I HA 0.115 4.285 4.170 0.000 0.000 0.285 431 I C 1.635 177.781 176.117 0.048 0.000 1.190 431 I CA -0.663 60.668 61.300 0.051 0.000 1.363 431 I CB 0.541 38.567 38.000 0.044 0.000 1.396 431 I HN 0.432 nan 8.210 nan 0.000 0.607 432 V N 2.914 122.861 119.914 0.055 0.000 2.250 432 V HA -0.314 3.806 4.120 0.000 0.000 0.250 432 V C 2.661 178.782 176.094 0.046 0.000 1.060 432 V CA 3.115 65.458 62.300 0.072 0.000 1.030 432 V CB -1.082 30.786 31.823 0.074 0.000 0.643 432 V HN 1.099 nan 8.190 nan 0.000 0.445 433 T N -3.074 111.491 114.554 0.018 0.000 3.163 433 T HA -0.061 4.289 4.350 0.000 0.000 0.260 433 T C 1.260 175.898 174.700 -0.102 0.000 1.156 433 T CA 1.296 63.389 62.100 -0.012 0.000 1.072 433 T CB -0.197 68.679 68.868 0.014 0.000 0.937 433 T HN 0.644 nan 8.240 nan 0.000 0.528 434 E N 0.375 120.502 120.200 -0.121 0.000 2.489 434 E HA 0.163 4.513 4.350 0.000 0.000 0.204 434 E C 0.442 177.007 176.600 -0.057 0.000 1.006 434 E CA -0.231 55.982 56.400 -0.311 0.000 0.936 434 E CB 0.489 30.046 29.700 -0.238 0.000 1.002 434 E HN 0.654 nan 8.360 nan 0.000 0.488 435 E N 1.550 121.754 120.200 0.006 0.000 2.313 435 E HA 0.213 4.563 4.350 0.000 0.000 0.276 435 E C -0.872 175.715 176.600 -0.022 0.000 1.031 435 E CA -0.102 56.311 56.400 0.022 0.000 0.857 435 E CB 0.643 30.382 29.700 0.064 0.000 1.040 435 E HN 0.043 nan 8.360 nan 0.000 0.408 436 L N 4.527 125.682 121.223 -0.113 0.000 2.346 436 L HA 0.491 4.831 4.340 0.000 0.000 0.274 436 L C -0.104 176.551 176.870 -0.358 0.000 1.007 436 L CA -0.899 53.854 54.840 -0.146 0.000 0.818 436 L CB 1.755 43.766 42.059 -0.081 0.000 1.284 436 L HN 0.573 nan 8.230 nan 0.000 0.424 437 H N 2.896 121.925 119.070 -0.069 0.000 2.894 437 H HA 0.643 5.199 4.556 0.000 0.000 0.368 437 H C -1.095 174.181 175.328 -0.088 0.000 1.181 437 H CA -0.710 55.304 56.048 -0.056 0.000 1.146 437 H CB 2.862 32.590 29.762 -0.056 0.000 1.839 437 H HN 0.320 nan 8.280 nan 0.000 0.557 438 L N 2.248 123.506 121.223 0.058 0.000 2.386 438 L HA 0.466 4.806 4.340 0.000 0.000 0.271 438 L C -0.355 176.519 176.870 0.006 0.000 0.993 438 L CA -0.697 54.148 54.840 0.009 0.000 0.819 438 L CB 2.354 44.382 42.059 -0.051 0.000 1.294 438 L HN 0.324 nan 8.230 nan 0.000 0.414 439 I N 1.693 122.263 120.570 0.001 0.000 2.336 439 I HA 0.318 4.488 4.170 0.000 0.000 0.292 439 I C -0.098 175.955 176.117 -0.107 0.000 0.991 439 I CA -0.016 61.223 61.300 -0.102 0.000 1.227 439 I CB 1.947 39.877 38.000 -0.117 0.000 1.366 439 I HN 0.573 nan 8.210 nan 0.000 0.466 440 T N 5.991 120.412 114.554 -0.221 0.000 2.895 440 T HA 0.607 4.957 4.350 0.000 0.000 0.283 440 T C -0.719 173.754 174.700 -0.377 0.000 1.014 440 T CA -0.337 61.705 62.100 -0.096 0.000 1.037 440 T CB 0.963 69.833 68.868 0.004 0.000 1.006 440 T HN 0.093 nan 8.240 nan 0.000 0.468 441 F N 1.314 121.324 119.950 0.099 0.000 2.520 441 F HA 0.577 5.104 4.527 0.000 0.000 0.322 441 F C 0.547 176.532 175.800 0.308 0.000 1.103 441 F CA -0.897 57.198 58.000 0.159 0.000 0.926 441 F CB 1.847 40.919 39.000 0.119 0.000 1.154 441 F HN 0.477 nan 8.300 nan 0.000 0.453 442 E N 0.602 121.044 120.200 0.403 0.000 2.383 442 E HA 0.709 5.059 4.350 0.000 0.000 0.275 442 E C -1.107 175.595 176.600 0.170 0.000 0.918 442 E CA -1.026 55.529 56.400 0.258 0.000 0.764 442 E CB 3.022 32.807 29.700 0.143 0.000 1.252 442 E HN 0.559 nan 8.360 nan 0.000 0.449 443 T N 0.534 115.091 114.554 0.005 0.000 2.733 443 T HA 0.298 4.648 4.350 0.000 0.000 0.312 443 T C -2.073 172.564 174.700 -0.104 0.000 1.590 443 T CA -0.715 61.362 62.100 -0.037 0.000 1.005 443 T CB 1.358 70.183 68.868 -0.071 0.000 1.528 443 T HN 0.537 nan 8.240 nan 0.000 0.496 444 E N 0.891 121.053 120.200 -0.062 0.000 2.293 444 E HA 0.724 5.074 4.350 0.000 0.000 0.270 444 E C -1.435 175.121 176.600 -0.074 0.000 0.879 444 E CA -1.059 55.278 56.400 -0.104 0.000 0.756 444 E CB 2.434 32.082 29.700 -0.087 0.000 1.208 444 E HN 0.312 nan 8.360 nan 0.000 0.428 445 V N 2.447 122.277 119.914 -0.140 0.000 2.540 445 V HA 0.304 4.425 4.120 0.000 0.000 0.302 445 V C -1.399 174.666 176.094 -0.048 0.000 1.035 445 V CA -0.822 61.463 62.300 -0.026 0.000 0.873 445 V CB 0.838 32.640 31.823 -0.034 0.000 0.992 445 V HN 0.637 nan 8.190 nan 0.000 0.428 446 Y N 3.481 123.844 120.300 0.105 0.000 2.388 446 Y HA 0.611 5.162 4.550 0.000 0.000 0.328 446 Y C -0.102 175.921 175.900 0.204 0.000 0.963 446 Y CA -0.368 57.806 58.100 0.123 0.000 1.240 446 Y CB 1.230 39.739 38.460 0.083 0.000 1.118 446 Y HN 0.748 nan 8.280 nan 0.000 0.484 447 H N 2.318 121.518 119.070 0.217 0.000 2.840 447 H HA 0.288 4.844 4.556 0.000 0.000 0.340 447 H C -0.637 174.765 175.328 0.123 0.000 1.004 447 H CA -1.061 55.097 56.048 0.183 0.000 1.288 447 H CB 0.908 30.825 29.762 0.258 0.000 1.607 447 H HN 0.676 nan 8.280 nan 0.000 0.522 448 Q N 3.715 123.345 119.800 -0.284 0.000 2.423 448 Q HA -0.255 4.085 4.340 0.000 0.000 0.332 448 Q C 0.890 176.839 176.000 -0.085 0.000 1.355 448 Q CA 1.128 56.773 55.803 -0.263 0.000 0.947 448 Q CB -1.382 27.091 28.738 -0.441 0.000 1.189 448 Q HN 1.256 nan 8.270 nan 0.000 0.418 449 G N -1.294 107.510 108.800 0.006 0.000 2.176 449 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 449 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 449 G C 0.074 175.027 174.900 0.089 0.000 0.979 449 G CA 0.296 45.424 45.100 0.047 0.000 0.641 449 G HN 0.329 nan 8.290 nan 0.000 0.530 450 L N 0.129 121.423 121.223 0.118 0.000 2.334 450 L HA 0.668 5.008 4.340 0.000 0.000 0.276 450 L C 0.313 177.232 176.870 0.083 0.000 1.014 450 L CA -0.976 53.935 54.840 0.119 0.000 0.815 450 L CB 1.996 44.158 42.059 0.172 0.000 1.268 450 L HN 0.035 nan 8.230 nan 0.000 0.428 451 K N 3.673 124.050 120.400 -0.039 0.000 2.274 451 K HA 0.659 4.979 4.320 0.000 0.000 0.262 451 K C -1.446 175.037 176.600 -0.196 0.000 0.961 451 K CA -0.471 55.627 56.287 -0.315 0.000 0.833 451 K CB 1.328 33.563 32.500 -0.441 0.000 1.102 451 K HN 0.532 nan 8.250 nan 0.000 0.436 452 I N 3.262 123.706 120.570 -0.210 0.000 2.466 452 I HA 0.188 4.358 4.170 0.000 0.000 0.289 452 I C -0.847 175.165 176.117 -0.175 0.000 1.026 452 I CA -0.959 60.255 61.300 -0.143 0.000 1.078 452 I CB 2.051 39.986 38.000 -0.108 0.000 1.249 452 I HN 0.429 nan 8.210 nan 0.000 0.429 453 D N 7.682 128.000 120.400 -0.137 0.000 2.280 453 D HA 0.466 5.106 4.640 0.000 0.000 0.243 453 D C -0.396 175.829 176.300 -0.126 0.000 1.129 453 D CA -0.052 53.875 54.000 -0.121 0.000 0.848 453 D CB 1.746 42.504 40.800 -0.071 0.000 1.107 453 D HN 0.268 nan 8.370 nan 0.000 0.471 454 L N 1.698 122.804 121.223 -0.195 0.000 2.325 454 L HA 0.515 4.855 4.340 0.000 0.000 0.278 454 L C 0.344 177.148 176.870 -0.110 0.000 1.023 454 L CA -0.565 54.115 54.840 -0.266 0.000 0.811 454 L CB 1.709 43.347 42.059 -0.702 0.000 1.249 454 L HN 0.272 nan 8.230 nan 0.000 0.431 455 E N 1.203 121.486 120.200 0.140 0.000 2.343 455 E HA 0.540 4.890 4.350 0.000 0.000 0.278 455 E C -1.696 175.179 176.600 0.459 0.000 0.910 455 E CA -0.331 56.269 56.400 0.334 0.000 0.757 455 E CB 2.934 32.754 29.700 0.200 0.000 1.218 455 E HN 0.554 nan 8.360 nan 0.000 0.435 456 T N 1.810 116.636 114.554 0.455 0.000 2.792 456 T HA 0.435 4.785 4.350 0.000 0.000 0.303 456 T C -1.726 173.154 174.700 0.299 0.000 1.310 456 T CA -0.598 61.622 62.100 0.200 0.000 1.007 456 T CB 1.107 69.893 68.868 -0.137 0.000 1.335 456 T HN 0.612 nan 8.240 nan 0.000 0.504 457 H N -0.766 118.417 119.070 0.188 0.000 2.990 457 H HA 0.720 5.276 4.556 0.000 0.000 0.343 457 H C -0.382 175.048 175.328 0.172 0.000 1.270 457 H CA -0.706 55.475 56.048 0.221 0.000 1.118 457 H CB 1.026 30.857 29.762 0.115 0.000 1.861 457 H HN 0.705 nan 8.280 nan 0.000 0.544 458 S N 0.759 116.657 115.700 0.329 0.000 2.661 458 S HA 0.394 4.864 4.470 0.000 0.000 0.265 458 S C 0.330 175.033 174.600 0.171 0.000 1.225 458 S CA -0.926 57.386 58.200 0.187 0.000 0.986 458 S CB 0.588 63.889 63.200 0.168 0.000 1.008 458 S HN 0.481 nan 8.310 nan 0.000 0.565 459 L N 1.356 122.605 121.223 0.044 0.000 2.436 459 L HA 0.388 4.728 4.340 0.000 0.000 0.265 459 L C -2.214 174.590 176.870 -0.109 0.000 1.168 459 L CA -2.326 52.498 54.840 -0.025 0.000 0.815 459 L CB 0.349 42.356 42.059 -0.086 0.000 1.109 459 L HN 0.478 nan 8.230 nan 0.000 0.462 460 P HA -0.025 nan 4.420 nan 0.000 0.264 460 P C -1.021 176.122 177.300 -0.261 0.000 1.183 460 P CA 0.168 63.086 63.100 -0.304 0.000 0.763 460 P CB 0.530 31.893 31.700 -0.563 0.000 0.807 461 V N 4.385 124.209 119.914 -0.151 0.000 2.715 461 V HA 0.325 4.445 4.120 0.000 0.000 0.310 461 V C 0.126 176.173 176.094 -0.080 0.000 1.054 461 V CA -0.722 61.500 62.300 -0.131 0.000 0.928 461 V CB 2.387 34.115 31.823 -0.157 0.000 1.007 461 V HN 0.174 nan 8.190 nan 0.000 0.437 462 V N 4.287 124.149 119.914 -0.086 0.000 2.427 462 V HA 0.438 4.558 4.120 0.000 0.000 0.286 462 V C -0.199 175.815 176.094 -0.133 0.000 1.034 462 V CA -0.464 61.806 62.300 -0.050 0.000 0.893 462 V CB 1.791 33.591 31.823 -0.039 0.000 0.982 462 V HN 0.614 nan 8.190 nan 0.000 0.452 463 V N 6.700 126.513 119.914 -0.168 0.000 2.398 463 V HA 0.563 4.683 4.120 0.000 0.000 0.286 463 V C -0.025 175.944 176.094 -0.209 0.000 1.026 463 V CA -0.420 61.654 62.300 -0.378 0.000 0.868 463 V CB 1.408 32.648 31.823 -0.973 0.000 0.982 463 V HN 0.803 nan 8.190 nan 0.000 0.443 464 I N 1.913 122.377 120.570 -0.177 0.000 2.957 464 I HA 0.695 4.865 4.170 0.000 0.000 0.310 464 I C 0.777 176.858 176.117 -0.059 0.000 1.063 464 I CA -0.475 60.778 61.300 -0.078 0.000 1.033 464 I CB 2.501 40.461 38.000 -0.067 0.000 1.230 464 I HN 0.544 nan 8.210 nan 0.000 0.447 465 S N 1.130 116.825 115.700 -0.008 0.000 2.514 465 S HA 0.192 4.662 4.470 0.000 0.000 0.223 465 S C 0.508 175.107 174.600 -0.001 0.000 1.046 465 S CA -0.226 57.981 58.200 0.012 0.000 0.914 465 S CB -0.159 63.068 63.200 0.044 0.000 0.807 465 S HN 0.799 nan 8.310 nan 0.000 0.497 466 N N 0.040 118.735 118.700 -0.009 0.000 2.265 466 N HA 0.390 5.130 4.740 0.000 0.000 0.300 466 N C 0.004 175.495 175.510 -0.031 0.000 1.148 466 N CA -0.434 52.609 53.050 -0.013 0.000 0.772 466 N CB 1.913 40.398 38.487 -0.004 0.000 1.434 466 N HN 0.041 nan 8.380 nan 0.000 0.481 467 I N 2.373 122.922 120.570 -0.034 0.000 2.614 467 I HA -0.163 4.007 4.170 0.000 0.000 0.258 467 I C 2.431 178.519 176.117 -0.048 0.000 1.189 467 I CA 0.896 62.162 61.300 -0.058 0.000 1.462 467 I CB -0.452 37.530 38.000 -0.030 0.000 1.092 467 I HN 0.741 nan 8.210 nan 0.000 0.442 468 C N -0.756 118.526 119.300 -0.030 0.000 2.430 468 C HA -0.090 4.370 4.460 0.000 0.000 0.288 468 C C 2.166 177.147 174.990 -0.016 0.000 1.448 468 C CA 0.209 59.211 59.018 -0.026 0.000 1.784 468 C CB -1.890 25.837 27.740 -0.021 0.000 1.776 468 C HN 0.530 nan 8.230 nan 0.000 0.547 469 Q N -0.139 119.652 119.800 -0.014 0.000 2.425 469 Q HA 0.147 4.487 4.340 0.000 0.000 0.204 469 Q C 2.178 178.189 176.000 0.019 0.000 0.933 469 Q CA 0.355 56.160 55.803 0.003 0.000 0.939 469 Q CB -0.145 28.593 28.738 -0.000 0.000 1.044 469 Q HN 0.790 nan 8.270 nan 0.000 0.513 470 M N 1.012 120.609 119.600 -0.005 0.000 2.117 470 M HA -0.106 4.374 4.480 0.000 0.000 0.262 470 M C -1.087 175.298 176.300 0.141 0.000 1.065 470 M CA 1.614 56.923 55.300 0.016 0.000 1.114 470 M CB -0.419 32.129 32.600 -0.087 0.000 1.361 470 M HN 0.007 nan 8.290 nan 0.000 0.408 471 P HA -0.147 nan 4.420 nan 0.000 0.214 471 P C 0.771 178.329 177.300 0.430 0.000 1.163 471 P CA 1.363 64.648 63.100 0.307 0.000 0.883 471 P CB -0.273 31.487 31.700 0.101 0.000 0.788 472 N N -0.756 118.089 118.700 0.242 0.000 2.166 472 N HA -0.116 4.624 4.740 0.000 0.000 0.186 472 N C 1.702 177.324 175.510 0.186 0.000 1.019 472 N CA 1.508 54.681 53.050 0.205 0.000 0.856 472 N CB -0.796 37.753 38.487 0.103 0.000 0.993 472 N HN 0.049 nan 8.380 nan 0.000 0.426 473 A N 1.120 124.033 122.820 0.155 0.000 1.902 473 A HA -0.167 4.153 4.320 0.000 0.000 0.217 473 A C 2.098 179.796 177.584 0.190 0.000 1.181 473 A CA 0.999 53.106 52.037 0.117 0.000 0.623 473 A CB -1.118 17.929 19.000 0.078 0.000 0.818 473 A HN 0.584 nan 8.150 nan 0.000 0.443 474 W N 0.587 121.911 121.300 0.039 0.000 2.358 474 W HA -0.179 4.481 4.660 0.000 0.000 0.303 474 W C 2.363 178.858 176.519 -0.041 0.000 1.208 474 W CA 1.540 58.891 57.345 0.010 0.000 1.274 474 W CB -0.139 29.363 29.460 0.070 0.000 1.138 474 W HN 0.440 nan 8.180 nan 0.000 0.515 475 A N 0.502 123.261 122.820 -0.102 0.000 1.948 475 A HA -0.252 4.068 4.320 0.000 0.000 0.220 475 A C 2.013 179.749 177.584 0.252 0.000 1.177 475 A CA 2.405 54.358 52.037 -0.140 0.000 0.636 475 A CB -1.163 17.846 19.000 0.014 0.000 0.815 475 A HN 0.327 nan 8.150 nan 0.000 0.449 476 S N -0.282 115.531 115.700 0.188 0.000 2.368 476 S HA -0.088 4.382 4.470 0.000 0.000 0.225 476 S C 1.764 176.419 174.600 0.091 0.000 1.030 476 S CA 1.294 59.508 58.200 0.023 0.000 0.999 476 S CB -0.307 62.712 63.200 -0.302 0.000 0.844 476 S HN 0.485 nan 8.310 nan 0.000 0.459 477 I N 1.619 122.116 120.570 -0.122 0.000 2.394 477 I HA -0.076 4.094 4.170 0.000 0.000 0.251 477 I C 2.053 177.932 176.117 -0.397 0.000 1.136 477 I CA 0.992 62.133 61.300 -0.265 0.000 1.425 477 I CB -1.351 36.453 38.000 -0.328 0.000 1.079 477 I HN 0.281 nan 8.210 nan 0.000 0.425 478 L N -0.939 119.955 121.223 -0.549 0.000 1.988 478 L HA -0.234 4.106 4.340 0.000 0.000 0.207 478 L C 2.654 179.429 176.870 -0.158 0.000 1.071 478 L CA 1.621 56.182 54.840 -0.465 0.000 0.744 478 L CB -0.676 41.077 42.059 -0.511 0.000 0.893 478 L HN 0.382 nan 8.230 nan 0.000 0.433 479 W N -0.091 121.103 121.300 -0.177 0.000 2.335 479 W HA -0.331 4.329 4.660 0.000 0.000 0.311 479 W C 2.720 179.105 176.519 -0.223 0.000 1.213 479 W CA 1.886 59.168 57.345 -0.106 0.000 1.274 479 W CB -0.379 29.098 29.460 0.029 0.000 1.148 479 W HN 0.186 nan 8.180 nan 0.000 0.498 480 Y N 1.825 121.926 120.300 -0.331 0.000 2.070 480 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 480 Y C 2.424 177.992 175.900 -0.553 0.000 1.148 480 Y CA 2.589 60.148 58.100 -0.903 0.000 1.125 480 Y CB -1.052 36.923 38.460 -0.808 0.000 0.975 480 Y HN -0.149 nan 8.280 nan 0.000 0.492 481 N N -0.013 118.620 118.700 -0.113 0.000 2.309 481 N HA -0.184 4.556 4.740 0.000 0.000 0.182 481 N C 1.972 177.369 175.510 -0.189 0.000 1.018 481 N CA 1.477 54.460 53.050 -0.112 0.000 0.876 481 N CB -0.336 38.109 38.487 -0.070 0.000 0.972 481 N HN 0.530 nan 8.380 nan 0.000 0.434 482 M N 0.302 119.750 119.600 -0.252 0.000 2.200 482 M HA -0.027 4.453 4.480 0.000 0.000 0.265 482 M C 1.165 177.260 176.300 -0.341 0.000 1.066 482 M CA 1.344 56.474 55.300 -0.282 0.000 1.127 482 M CB 0.214 32.579 32.600 -0.391 0.000 1.379 482 M HN -0.006 nan 8.290 nan 0.000 0.420 483 L N -0.778 120.192 121.223 -0.422 0.000 2.616 483 L HA 0.218 4.558 4.340 0.000 0.000 0.229 483 L C 0.733 177.428 176.870 -0.293 0.000 1.110 483 L CA -0.177 54.433 54.840 -0.383 0.000 0.884 483 L CB 0.492 42.266 42.059 -0.474 0.000 1.115 483 L HN 0.209 nan 8.230 nan 0.000 0.481 484 T N -0.773 113.571 114.554 -0.350 0.000 2.843 484 T HA 0.246 4.596 4.350 0.000 0.000 0.302 484 T C -0.300 174.243 174.700 -0.260 0.000 1.232 484 T CA -0.601 61.313 62.100 -0.311 0.000 1.009 484 T CB 1.481 70.130 68.868 -0.365 0.000 1.254 484 T HN 0.370 nan 8.240 nan 0.000 0.504 485 N N 1.284 119.883 118.700 -0.168 0.000 2.177 485 N HA 0.123 4.863 4.740 0.000 0.000 0.218 485 N C -0.057 175.422 175.510 -0.051 0.000 1.182 485 N CA -0.640 52.350 53.050 -0.100 0.000 0.882 485 N CB 0.253 38.693 38.487 -0.080 0.000 1.052 485 N HN 0.277 nan 8.380 nan 0.000 0.519 486 N N 2.726 121.387 118.700 -0.065 0.000 2.442 486 N HA 0.092 4.832 4.740 0.000 0.000 0.265 486 N C -1.607 173.969 175.510 0.110 0.000 1.138 486 N CA -1.691 51.365 53.050 0.011 0.000 0.956 486 N CB 1.146 39.631 38.487 -0.004 0.000 1.067 486 N HN 0.136 nan 8.380 nan 0.000 0.474 487 P HA 0.040 nan 4.420 nan 0.000 0.249 487 P C -0.481 176.971 177.300 0.254 0.000 1.229 487 P CA 0.658 63.889 63.100 0.218 0.000 0.788 487 P CB -0.033 31.792 31.700 0.208 0.000 1.072 488 K N -1.325 119.179 120.400 0.174 0.000 3.147 488 K HA 0.198 4.518 4.320 0.000 0.000 0.190 488 K C -0.190 176.446 176.600 0.060 0.000 1.094 488 K CA -0.563 55.745 56.287 0.036 0.000 1.024 488 K CB -0.658 31.749 32.500 -0.155 0.000 0.700 488 K HN -0.297 nan 8.250 nan 0.000 0.424 489 N N 2.072 120.885 118.700 0.188 0.000 2.719 489 N HA 0.020 4.760 4.740 0.000 0.000 0.243 489 N C 0.931 176.569 175.510 0.213 0.000 1.104 489 N CA -0.462 52.699 53.050 0.185 0.000 0.981 489 N CB 1.283 39.894 38.487 0.206 0.000 1.290 489 N HN 0.285 nan 8.380 nan 0.000 0.513 490 V N 0.146 120.109 119.914 0.082 0.000 2.970 490 V HA 0.021 4.141 4.120 0.000 0.000 0.260 490 V C 0.933 177.086 176.094 0.100 0.000 1.100 490 V CA 1.088 63.414 62.300 0.043 0.000 1.122 490 V CB -0.433 31.362 31.823 -0.046 0.000 0.721 490 V HN 0.502 nan 8.190 nan 0.000 0.483 491 N N -0.350 118.415 118.700 0.108 0.000 2.314 491 N HA 0.112 4.852 4.740 0.000 0.000 0.200 491 N C 1.252 176.832 175.510 0.117 0.000 1.135 491 N CA 0.487 53.594 53.050 0.096 0.000 0.835 491 N CB 0.086 38.600 38.487 0.045 0.000 0.989 491 N HN 0.583 nan 8.380 nan 0.000 0.478 492 F N 1.552 121.481 119.950 -0.035 0.000 2.085 492 F HA -0.233 4.294 4.527 0.000 0.000 0.299 492 F C 1.282 176.883 175.800 -0.332 0.000 1.096 492 F CA 1.677 59.551 58.000 -0.209 0.000 1.227 492 F CB -0.255 38.597 39.000 -0.247 0.000 0.983 492 F HN -0.099 nan 8.300 nan 0.000 0.482 493 F N -0.078 119.990 119.950 0.197 0.000 2.802 493 F HA -0.019 4.508 4.527 0.000 0.000 0.300 493 F C 2.203 177.993 175.800 -0.016 0.000 1.168 493 F CA 0.882 58.892 58.000 0.017 0.000 1.433 493 F CB -1.114 37.906 39.000 0.033 0.000 1.115 493 F HN -0.118 nan 8.300 nan 0.000 0.582 494 T N -0.785 113.816 114.554 0.079 0.000 2.737 494 T HA -0.169 4.181 4.350 0.000 0.000 0.265 494 T C 1.157 175.861 174.700 0.006 0.000 1.038 494 T CA 1.177 63.309 62.100 0.052 0.000 1.144 494 T CB -0.034 68.847 68.868 0.021 0.000 0.866 494 T HN 0.036 nan 8.240 nan 0.000 0.434 495 K N 1.692 122.036 120.400 -0.093 0.000 2.814 495 K HA 0.285 4.605 4.320 0.000 0.000 0.205 495 K C -3.092 173.338 176.600 -0.283 0.000 1.093 495 K CA -1.772 54.445 56.287 -0.116 0.000 1.035 495 K CB 1.323 33.764 32.500 -0.098 0.000 1.220 495 K HN 0.041 nan 8.250 nan 0.000 0.576 496 P HA 0.139 nan 4.420 nan 0.000 0.267 496 P C -2.563 174.593 177.300 -0.240 0.000 1.200 496 P CA -0.831 61.961 63.100 -0.512 0.000 0.772 496 P CB 0.148 31.731 31.700 -0.195 0.000 0.855 497 P HA 0.288 nan 4.420 nan 0.000 0.276 497 P C -0.682 176.724 177.300 0.178 0.000 1.261 497 P CA -0.207 62.824 63.100 -0.116 0.000 0.800 497 P CB 0.413 31.961 31.700 -0.253 0.000 1.066 498 I N -0.204 120.426 120.570 0.100 0.000 2.460 498 I HA 0.562 4.732 4.170 0.000 0.000 0.298 498 I C 0.970 177.099 176.117 0.021 0.000 0.989 498 I CA -0.002 61.426 61.300 0.213 0.000 1.173 498 I CB 1.207 39.296 38.000 0.149 0.000 1.338 498 I HN 0.297 nan 8.210 nan 0.000 0.456 499 G N 2.044 110.850 108.800 0.010 0.000 2.552 499 G HA2 0.699 4.659 3.960 0.000 0.000 0.324 499 G HA3 0.699 4.659 3.960 0.000 0.000 0.324 499 G C -0.613 174.267 174.900 -0.033 0.000 1.217 499 G CA -0.485 44.486 45.100 -0.215 0.000 0.989 499 G HN 0.620 nan 8.290 nan 0.000 0.490 500 T N -2.585 111.927 114.554 -0.070 0.000 2.943 500 T HA 0.219 4.569 4.350 0.000 0.000 0.284 500 T C 0.933 175.670 174.700 0.061 0.000 1.015 500 T CA -0.704 61.414 62.100 0.029 0.000 1.042 500 T CB 1.725 70.592 68.868 -0.001 0.000 1.055 500 T HN 0.707 nan 8.240 nan 0.000 0.500 501 W N 2.014 123.312 121.300 -0.003 0.000 2.392 501 W HA -0.156 4.504 4.660 0.000 0.000 0.279 501 W C 0.764 177.262 176.519 -0.034 0.000 1.225 501 W CA 1.450 58.790 57.345 -0.008 0.000 1.233 501 W CB -0.250 29.223 29.460 0.020 0.000 1.122 501 W HN 0.787 nan 8.180 nan 0.000 0.561 502 D N 0.446 120.757 120.400 -0.148 0.000 2.137 502 D HA -0.316 4.324 4.640 0.000 0.000 0.193 502 D C 2.302 178.368 176.300 -0.390 0.000 0.993 502 D CA 2.659 56.510 54.000 -0.248 0.000 0.846 502 D CB -0.884 39.856 40.800 -0.099 0.000 0.990 502 D HN 0.435 nan 8.370 nan 0.000 0.448 503 Q N 0.805 120.417 119.800 -0.313 0.000 2.152 503 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 503 Q C 2.359 178.063 176.000 -0.493 0.000 0.985 503 Q CA 1.356 56.933 55.803 -0.376 0.000 0.863 503 Q CB -0.572 27.977 28.738 -0.315 0.000 0.904 503 Q HN 0.136 nan 8.270 nan 0.000 0.422 504 V N 1.550 121.171 119.914 -0.489 0.000 2.407 504 V HA -0.241 3.879 4.120 0.000 0.000 0.248 504 V C 2.499 178.201 176.094 -0.653 0.000 1.055 504 V CA 1.723 63.722 62.300 -0.501 0.000 1.049 504 V CB -0.892 30.749 31.823 -0.303 0.000 0.662 504 V HN 0.544 nan 8.190 nan 0.000 0.455 505 A N -0.403 121.825 122.820 -0.988 0.000 1.897 505 A HA -0.211 4.109 4.320 0.000 0.000 0.215 505 A C 2.269 179.524 177.584 -0.549 0.000 1.181 505 A CA 1.675 53.151 52.037 -0.935 0.000 0.620 505 A CB -0.421 17.895 19.000 -1.140 0.000 0.821 505 A HN 0.597 nan 8.150 nan 0.000 0.443 506 E N 0.004 119.835 120.200 -0.615 0.000 2.023 506 E HA -0.169 4.181 4.350 0.000 0.000 0.196 506 E C 1.870 177.789 176.600 -1.135 0.000 1.003 506 E CA 1.804 57.739 56.400 -0.775 0.000 0.809 506 E CB -0.209 29.001 29.700 -0.817 0.000 0.755 506 E HN 0.267 nan 8.360 nan 0.000 0.449 507 V N 1.413 120.706 119.914 -1.035 0.000 2.380 507 V HA -0.294 3.826 4.120 0.000 0.000 0.251 507 V C 2.460 178.434 176.094 -0.200 0.000 1.063 507 V CA 1.697 63.581 62.300 -0.694 0.000 1.055 507 V CB -0.503 31.064 31.823 -0.426 0.000 0.657 507 V HN 0.349 nan 8.190 nan 0.000 0.455 508 L N -0.516 120.632 121.223 -0.125 0.000 2.093 508 L HA -0.130 4.210 4.340 0.000 0.000 0.208 508 L C 2.673 179.745 176.870 0.337 0.000 1.085 508 L CA 1.643 56.605 54.840 0.204 0.000 0.755 508 L CB -0.590 41.620 42.059 0.252 0.000 0.904 508 L HN 0.344 nan 8.230 nan 0.000 0.435 509 S N -0.851 114.942 115.700 0.153 0.000 2.368 509 S HA -0.167 4.303 4.470 0.000 0.000 0.224 509 S C 1.796 176.677 174.600 0.469 0.000 1.029 509 S CA 0.910 59.290 58.200 0.300 0.000 0.988 509 S CB -0.252 63.029 63.200 0.136 0.000 0.838 509 S HN 0.404 nan 8.310 nan 0.000 0.462 510 W N 2.160 123.590 121.300 0.217 0.000 2.321 510 W HA -0.090 4.570 4.660 0.000 0.000 0.306 510 W C 2.388 179.032 176.519 0.208 0.000 1.217 510 W CA 0.722 58.175 57.345 0.180 0.000 1.257 510 W CB -1.376 28.154 29.460 0.117 0.000 1.145 510 W HN 0.423 nan 8.180 nan 0.000 0.509 511 Q N -1.175 118.906 119.800 0.469 0.000 2.297 511 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 511 Q C 2.056 178.099 176.000 0.070 0.000 0.981 511 Q CA 1.322 57.304 55.803 0.297 0.000 0.876 511 Q CB -1.093 27.850 28.738 0.342 0.000 0.921 511 Q HN 0.355 nan 8.270 nan 0.000 0.446 512 F N 0.426 120.519 119.950 0.238 0.000 2.274 512 F HA -0.042 4.485 4.527 0.000 0.000 0.288 512 F C 2.448 178.373 175.800 0.208 0.000 1.069 512 F CA 0.964 59.064 58.000 0.167 0.000 1.343 512 F CB -0.288 38.857 39.000 0.242 0.000 1.089 512 F HN -0.028 nan 8.300 nan 0.000 0.517 513 S N -0.977 114.991 115.700 0.447 0.000 2.474 513 S HA -0.119 4.351 4.470 0.000 0.000 0.235 513 S C 1.925 176.653 174.600 0.213 0.000 0.997 513 S CA 1.061 59.461 58.200 0.333 0.000 0.949 513 S CB -0.561 62.829 63.200 0.317 0.000 0.766 513 S HN 0.197 nan 8.310 nan 0.000 0.517 514 S N 2.379 118.188 115.700 0.181 0.000 2.326 514 S HA -0.059 4.411 4.470 0.000 0.000 0.211 514 S C 2.147 176.780 174.600 0.054 0.000 1.031 514 S CA 1.531 59.788 58.200 0.095 0.000 0.985 514 S CB -1.043 62.209 63.200 0.086 0.000 0.961 514 S HN 0.616 nan 8.310 nan 0.000 0.436 515 T N 2.059 116.619 114.554 0.010 0.000 2.849 515 T HA -0.038 4.312 4.350 0.000 0.000 0.270 515 T C 1.104 175.811 174.700 0.011 0.000 1.066 515 T CA 1.497 63.573 62.100 -0.040 0.000 1.130 515 T CB -0.412 68.374 68.868 -0.136 0.000 0.864 515 T HN 0.737 nan 8.240 nan 0.000 0.481 516 T N -1.325 113.288 114.554 0.098 0.000 2.724 516 T HA 0.509 4.859 4.350 0.000 0.000 0.274 516 T C 0.547 175.394 174.700 0.245 0.000 0.984 516 T CA -0.966 61.246 62.100 0.187 0.000 1.024 516 T CB 1.660 70.698 68.868 0.282 0.000 1.320 516 T HN -0.197 nan 8.240 nan 0.000 0.555 517 K N -0.480 120.104 120.400 0.307 0.000 2.243 517 K HA 0.267 4.587 4.320 0.000 0.000 0.201 517 K C 1.134 177.902 176.600 0.280 0.000 1.051 517 K CA 0.527 56.966 56.287 0.254 0.000 0.970 517 K CB 0.109 32.747 32.500 0.230 0.000 0.755 517 K HN 0.389 nan 8.250 nan 0.000 0.465 518 R N -0.622 120.125 120.500 0.411 0.000 2.668 518 R HA 0.283 4.623 4.340 0.000 0.000 0.272 518 R C 0.023 176.663 176.300 0.567 0.000 1.019 518 R CA -0.489 55.840 56.100 0.383 0.000 0.894 518 R CB 1.533 31.972 30.300 0.231 0.000 1.228 518 R HN 0.171 nan 8.270 nan 0.000 0.460 519 G N 2.539 111.605 108.800 0.444 0.000 2.961 519 G HA2 0.232 4.192 3.960 0.000 0.000 0.150 519 G HA3 0.232 4.192 3.960 0.000 0.000 0.150 519 G C -0.423 174.713 174.900 0.393 0.000 1.864 519 G CA -0.216 45.177 45.100 0.488 0.000 0.992 519 G HN 0.362 nan 8.290 nan 0.000 0.458 520 L N 0.459 121.831 121.223 0.248 0.000 2.385 520 L HA 0.412 4.752 4.340 0.000 0.000 0.273 520 L C 0.230 177.187 176.870 0.145 0.000 0.990 520 L CA -0.783 54.159 54.840 0.169 0.000 0.821 520 L CB 2.337 44.462 42.059 0.110 0.000 1.279 520 L HN 0.557 nan 8.230 nan 0.000 0.412 521 S N 1.938 117.713 115.700 0.126 0.000 2.617 521 S HA 0.395 4.865 4.470 0.000 0.000 0.269 521 S C 1.086 175.767 174.600 0.136 0.000 1.292 521 S CA -0.739 57.526 58.200 0.108 0.000 1.010 521 S CB 0.923 64.170 63.200 0.078 0.000 0.944 521 S HN 0.563 nan 8.310 nan 0.000 0.536 522 I N 0.134 120.780 120.570 0.127 0.000 2.916 522 I HA -0.083 4.087 4.170 0.000 0.000 0.267 522 I C 2.475 178.686 176.117 0.156 0.000 1.263 522 I CA 1.119 62.508 61.300 0.149 0.000 1.471 522 I CB -0.638 37.444 38.000 0.138 0.000 1.089 522 I HN 0.748 nan 8.210 nan 0.000 0.468 523 E N 2.260 122.543 120.200 0.139 0.000 2.015 523 E HA -0.258 4.092 4.350 0.000 0.000 0.191 523 E C 2.233 178.944 176.600 0.185 0.000 0.991 523 E CA 1.850 58.331 56.400 0.136 0.000 0.802 523 E CB -0.272 29.491 29.700 0.106 0.000 0.759 523 E HN 0.630 nan 8.360 nan 0.000 0.447 524 Q N -0.216 119.721 119.800 0.228 0.000 2.224 524 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 524 Q C 2.191 178.368 176.000 0.294 0.000 0.970 524 Q CA 1.197 57.219 55.803 0.365 0.000 0.865 524 Q CB -0.297 28.737 28.738 0.493 0.000 0.922 524 Q HN 0.307 nan 8.270 nan 0.000 0.445 525 L N 1.397 122.760 121.223 0.235 0.000 2.049 525 L HA -0.051 4.289 4.340 0.000 0.000 0.203 525 L C 2.192 179.235 176.870 0.288 0.000 1.074 525 L CA 2.052 57.045 54.840 0.256 0.000 0.749 525 L CB -0.680 41.517 42.059 0.230 0.000 0.907 525 L HN 0.131 nan 8.230 nan 0.000 0.439 526 T N -1.192 113.495 114.554 0.222 0.000 2.746 526 T HA -0.170 4.180 4.350 0.000 0.000 0.267 526 T C 1.648 176.362 174.700 0.023 0.000 1.039 526 T CA 1.766 63.948 62.100 0.138 0.000 1.142 526 T CB -0.660 68.319 68.868 0.185 0.000 0.866 526 T HN 0.628 nan 8.240 nan 0.000 0.444 527 T N 0.186 114.803 114.554 0.106 0.000 3.077 527 T HA 0.043 4.393 4.350 0.000 0.000 0.269 527 T C 1.682 176.423 174.700 0.068 0.000 1.146 527 T CA 0.426 62.585 62.100 0.098 0.000 1.091 527 T CB -0.309 68.665 68.868 0.178 0.000 0.892 527 T HN 0.073 nan 8.240 nan 0.000 0.533 528 L N 0.807 122.064 121.223 0.056 0.000 2.253 528 L HA 0.536 4.876 4.340 0.000 0.000 0.205 528 L C 2.812 179.502 176.870 -0.299 0.000 1.078 528 L CA 1.076 55.958 54.840 0.071 0.000 0.805 528 L CB -1.075 41.142 42.059 0.264 0.000 0.963 528 L HN 0.335 nan 8.230 nan 0.000 0.459 529 A N -1.109 121.267 122.820 -0.740 0.000 2.070 529 A HA -0.219 4.101 4.320 0.000 0.000 0.220 529 A C 2.234 179.127 177.584 -1.152 0.000 1.159 529 A CA 1.653 52.639 52.037 -1.752 0.000 0.656 529 A CB -0.429 16.999 19.000 -2.620 0.000 0.800 529 A HN 0.504 nan 8.150 nan 0.000 0.453 530 E N -0.145 119.676 120.200 -0.631 0.000 2.076 530 E HA -0.099 4.251 4.350 0.000 0.000 0.190 530 E C 1.915 178.380 176.600 -0.226 0.000 0.979 530 E CA 0.976 57.198 56.400 -0.296 0.000 0.807 530 E CB -0.104 29.537 29.700 -0.099 0.000 0.761 530 E HN 0.545 nan 8.360 nan 0.000 0.454 531 K N -0.073 120.206 120.400 -0.202 0.000 2.515 531 K HA -0.066 4.254 4.320 0.000 0.000 0.196 531 K C 1.426 177.888 176.600 -0.230 0.000 1.038 531 K CA 0.523 56.718 56.287 -0.154 0.000 0.967 531 K CB 0.227 32.693 32.500 -0.057 0.000 0.780 531 K HN 0.223 nan 8.250 nan 0.000 0.483 532 L N -0.859 120.159 121.223 -0.342 0.000 2.600 532 L HA 0.094 4.434 4.340 0.000 0.000 0.213 532 L C 1.425 178.148 176.870 -0.246 0.000 1.045 532 L CA 0.157 54.791 54.840 -0.343 0.000 0.863 532 L CB 0.299 42.064 42.059 -0.490 0.000 1.189 532 L HN 0.076 nan 8.230 nan 0.000 0.484 533 L N -0.541 120.510 121.223 -0.286 0.000 2.616 533 L HA 0.354 4.694 4.340 0.000 0.000 0.229 533 L C 1.118 177.960 176.870 -0.047 0.000 1.110 533 L CA 0.359 55.116 54.840 -0.138 0.000 0.884 533 L CB 0.040 42.028 42.059 -0.118 0.000 1.115 533 L HN 0.349 nan 8.230 nan 0.000 0.481 534 G N 1.022 109.776 108.800 -0.077 0.000 2.642 534 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 534 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 534 G C -2.555 172.366 174.900 0.036 0.000 1.338 534 G CA -0.581 44.501 45.100 -0.030 0.000 0.883 534 G HN 0.077 nan 8.290 nan 0.000 0.570 535 P HA 0.509 nan 4.420 nan 0.000 0.269 535 P C 0.540 177.845 177.300 0.008 0.000 1.215 535 P CA 1.348 64.467 63.100 0.032 0.000 0.780 535 P CB 1.137 32.838 31.700 0.001 0.000 0.898 536 G N -0.440 108.331 108.800 -0.048 0.000 2.337 536 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 536 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 536 G C -2.084 172.621 174.900 -0.326 0.000 1.335 536 G CA -0.606 44.365 45.100 -0.214 0.000 0.875 536 G HN 0.417 nan 8.290 nan 0.000 0.579 537 V N 0.768 120.440 119.914 -0.404 0.000 2.638 537 V HA 0.761 4.881 4.120 0.000 0.000 0.306 537 V C 0.144 175.984 176.094 -0.423 0.000 1.052 537 V CA -0.010 62.096 62.300 -0.323 0.000 0.885 537 V CB 1.310 33.043 31.823 -0.151 0.000 0.999 537 V HN 2.023 nan 8.190 nan 0.000 0.424 538 N N 3.179 121.656 118.700 -0.372 0.000 4.161 538 N HA -0.207 4.533 4.740 0.000 0.000 0.323 538 N C -1.164 174.119 175.510 -0.378 0.000 2.153 538 N CA 0.675 53.600 53.050 -0.208 0.000 3.017 538 N CB -0.523 37.903 38.487 -0.101 0.000 0.293 538 N HN 0.739 nan 8.380 nan 0.000 0.790 539 Y N 1.672 122.011 120.300 0.066 0.000 2.738 539 Y HA 0.345 4.895 4.550 0.000 0.000 0.249 539 Y C 1.630 177.651 175.900 0.202 0.000 1.153 539 Y CA 0.103 58.245 58.100 0.069 0.000 1.165 539 Y CB 0.183 38.575 38.460 -0.113 0.000 1.235 539 Y HN 0.511 nan 8.280 nan 0.000 0.559 540 S N 0.600 116.457 115.700 0.263 0.000 2.444 540 S HA -0.241 4.229 4.470 0.000 0.000 0.225 540 S C 2.285 176.981 174.600 0.159 0.000 1.042 540 S CA 1.945 60.260 58.200 0.191 0.000 1.132 540 S CB -0.898 62.364 63.200 0.105 0.000 1.099 540 S HN 0.690 nan 8.310 nan 0.000 0.417 541 G N 0.485 109.349 108.800 0.106 0.000 2.776 541 G HA2 -0.034 3.926 3.960 0.000 0.000 0.209 541 G HA3 -0.034 3.926 3.960 0.000 0.000 0.209 541 G C 0.309 175.271 174.900 0.103 0.000 1.145 541 G CA 0.022 45.170 45.100 0.081 0.000 0.791 541 G HN 0.543 nan 8.290 nan 0.000 0.530 542 C N 2.022 121.416 119.300 0.156 0.000 2.648 542 C HA 0.184 4.644 4.460 0.000 0.000 0.406 542 C C 0.813 175.908 174.990 0.173 0.000 1.406 542 C CA -0.807 58.309 59.018 0.163 0.000 1.610 542 C CB -1.041 26.831 27.740 0.220 0.000 2.451 542 C HN 0.492 nan 8.230 nan 0.000 0.608 543 Q N 3.028 122.906 119.800 0.129 0.000 2.314 543 Q HA 0.412 4.752 4.340 0.000 0.000 0.258 543 Q C -0.236 175.871 176.000 0.178 0.000 0.954 543 Q CA 0.194 56.079 55.803 0.136 0.000 0.890 543 Q CB 0.811 29.612 28.738 0.104 0.000 1.210 543 Q HN 0.602 nan 8.270 nan 0.000 0.410 544 I N 2.964 123.681 120.570 0.245 0.000 2.382 544 I HA 0.177 4.347 4.170 0.000 0.000 0.286 544 I C 0.624 177.028 176.117 0.479 0.000 1.002 544 I CA -0.479 61.023 61.300 0.337 0.000 1.135 544 I CB 1.018 39.276 38.000 0.430 0.000 1.288 544 I HN 0.637 nan 8.210 nan 0.000 0.448 545 T N 1.413 116.177 114.554 0.351 0.000 2.847 545 T HA 0.137 4.487 4.350 0.000 0.000 0.279 545 T C 1.207 176.032 174.700 0.208 0.000 0.984 545 T CA -0.506 61.814 62.100 0.367 0.000 0.988 545 T CB 1.721 70.711 68.868 0.204 0.000 1.040 545 T HN 0.741 nan 8.240 nan 0.000 0.528 546 W N 0.718 121.911 121.300 -0.179 0.000 2.358 546 W HA -0.136 4.524 4.660 0.000 0.000 0.303 546 W C 2.154 178.522 176.519 -0.253 0.000 1.208 546 W CA 1.123 58.055 57.345 -0.688 0.000 1.274 546 W CB -0.562 28.620 29.460 -0.464 0.000 1.138 546 W HN 0.877 nan 8.180 nan 0.000 0.515 547 A N 0.850 123.546 122.820 -0.206 0.000 1.908 547 A HA -0.266 4.054 4.320 0.000 0.000 0.218 547 A C 1.827 179.292 177.584 -0.198 0.000 1.181 547 A CA 2.300 54.188 52.037 -0.249 0.000 0.627 547 A CB -0.826 18.129 19.000 -0.075 0.000 0.818 547 A HN 0.273 nan 8.150 nan 0.000 0.445 548 K N -1.184 119.172 120.400 -0.074 0.000 2.031 548 K HA -0.034 4.286 4.320 0.000 0.000 0.205 548 K C 1.599 178.225 176.600 0.042 0.000 1.049 548 K CA 1.412 57.691 56.287 -0.012 0.000 0.939 548 K CB -0.519 32.012 32.500 0.052 0.000 0.717 548 K HN 0.382 nan 8.250 nan 0.000 0.438 549 F N -0.735 119.160 119.950 -0.092 0.000 2.186 549 F HA -0.139 4.388 4.527 0.000 0.000 0.299 549 F C 2.107 177.935 175.800 0.047 0.000 1.090 549 F CA 1.387 59.441 58.000 0.089 0.000 1.307 549 F CB -0.127 38.894 39.000 0.034 0.000 1.019 549 F HN 0.242 nan 8.300 nan 0.000 0.489 550 C N -1.687 117.270 119.300 -0.571 0.000 4.638 550 C HA 0.161 4.621 4.460 0.000 0.000 0.525 550 C C 2.329 176.917 174.990 -0.669 0.000 1.131 550 C CA 0.166 58.766 59.018 -0.697 0.000 2.519 550 C CB -1.246 25.934 27.740 -0.933 0.000 3.429 550 C HN 0.396 nan 8.230 nan 0.000 0.430 551 K N 0.962 120.778 120.400 -0.974 0.000 2.103 551 K HA -0.044 4.276 4.320 0.000 0.000 0.207 551 K C 0.185 176.607 176.600 -0.297 0.000 1.048 551 K CA 1.527 57.439 56.287 -0.624 0.000 0.930 551 K CB 0.042 32.170 32.500 -0.620 0.000 0.716 551 K HN 0.626 nan 8.250 nan 0.000 0.444 552 E N -0.192 119.860 120.200 -0.246 0.000 2.277 552 E HA 0.216 4.566 4.350 0.000 0.000 0.266 552 E C -1.181 175.345 176.600 -0.123 0.000 0.901 552 E CA -0.674 55.639 56.400 -0.144 0.000 0.782 552 E CB 1.681 31.317 29.700 -0.107 0.000 1.228 552 E HN 0.185 nan 8.360 nan 0.000 0.424 553 N N 1.357 119.996 118.700 -0.101 0.000 2.344 553 N HA 0.044 4.784 4.740 0.000 0.000 0.236 553 N C -0.239 175.191 175.510 -0.134 0.000 1.279 553 N CA 0.191 53.173 53.050 -0.114 0.000 0.882 553 N CB 0.459 38.870 38.487 -0.126 0.000 1.110 553 N HN 0.224 nan 8.380 nan 0.000 0.436 554 M N 1.466 120.958 119.600 -0.180 0.000 2.228 554 M HA 0.102 4.582 4.480 0.000 0.000 0.326 554 M C 1.561 177.738 176.300 -0.205 0.000 1.122 554 M CA -0.198 54.995 55.300 -0.177 0.000 1.161 554 M CB 0.777 33.255 32.600 -0.203 0.000 1.437 554 M HN 0.784 nan 8.290 nan 0.000 0.465 555 A N 2.000 124.723 122.820 -0.162 0.000 2.261 555 A HA -0.282 4.038 4.320 0.000 0.000 0.271 555 A C 1.633 179.126 177.584 -0.152 0.000 2.785 555 A CA 2.774 54.726 52.037 -0.142 0.000 1.014 555 A CB -1.925 16.995 19.000 -0.133 0.000 0.645 555 A HN 1.074 nan 8.150 nan 0.000 0.482 556 G N -1.950 106.744 108.800 -0.176 0.000 3.277 556 G HA2 0.410 4.370 3.960 0.000 0.000 0.243 556 G HA3 0.410 4.370 3.960 0.000 0.000 0.243 556 G C 0.344 175.108 174.900 -0.228 0.000 1.107 556 G CA 0.460 45.462 45.100 -0.163 0.000 0.771 556 G HN 0.508 nan 8.290 nan 0.000 0.544 557 K N 0.019 120.204 120.400 -0.359 0.000 2.098 557 K HA 0.533 4.853 4.320 0.000 0.000 0.257 557 K C 1.013 177.302 176.600 -0.518 0.000 0.999 557 K CA -0.006 55.910 56.287 -0.619 0.000 0.924 557 K CB 1.523 33.341 32.500 -1.136 0.000 1.028 557 K HN -0.042 nan 8.250 nan 0.000 0.466 558 G N 1.770 110.287 108.800 -0.471 0.000 3.814 558 G HA2 0.384 4.344 3.960 0.000 0.000 0.293 558 G HA3 0.384 4.344 3.960 0.000 0.000 0.293 558 G C -0.836 174.101 174.900 0.061 0.000 1.243 558 G CA -0.183 44.840 45.100 -0.129 0.000 1.053 558 G HN 0.440 nan 8.290 nan 0.000 0.562 559 F N -1.780 118.145 119.950 -0.040 0.000 2.741 559 F HA 0.682 5.209 4.527 0.000 0.000 0.311 559 F C -0.107 175.670 175.800 -0.037 0.000 1.149 559 F CA -1.764 56.215 58.000 -0.035 0.000 0.930 559 F CB 0.619 39.611 39.000 -0.012 0.000 1.312 559 F HN 0.014 nan 8.300 nan 0.000 0.450 560 S N 1.025 116.835 115.700 0.183 0.000 2.652 560 S HA 0.385 4.855 4.470 0.000 0.000 0.270 560 S C 0.540 175.251 174.600 0.185 0.000 1.243 560 S CA -0.404 57.843 58.200 0.079 0.000 0.999 560 S CB 1.159 64.334 63.200 -0.041 0.000 0.973 560 S HN 0.804 nan 8.310 nan 0.000 0.544 561 F N 1.633 121.586 119.950 0.006 0.000 2.025 561 F HA -0.130 4.397 4.527 0.000 0.000 0.297 561 F C 2.088 177.943 175.800 0.093 0.000 1.132 561 F CA 1.890 59.953 58.000 0.105 0.000 1.191 561 F CB -0.679 38.369 39.000 0.081 0.000 0.963 561 F HN 0.859 nan 8.300 nan 0.000 0.481 562 W N 1.062 122.040 121.300 -0.536 0.000 2.321 562 W HA -0.240 4.420 4.660 0.000 0.000 0.306 562 W C 2.032 178.343 176.519 -0.347 0.000 1.217 562 W CA 2.388 59.324 57.345 -0.682 0.000 1.257 562 W CB -0.568 28.340 29.460 -0.919 0.000 1.145 562 W HN -0.034 nan 8.180 nan 0.000 0.509 563 V N 0.234 119.853 119.914 -0.492 0.000 2.343 563 V HA -0.317 3.803 4.120 0.000 0.000 0.247 563 V C 1.869 177.703 176.094 -0.432 0.000 1.051 563 V CA 2.296 64.331 62.300 -0.443 0.000 1.036 563 V CB -1.432 30.305 31.823 -0.144 0.000 0.654 563 V HN 0.434 nan 8.190 nan 0.000 0.451 564 W N 0.692 121.754 121.300 -0.397 0.000 2.335 564 W HA -0.214 4.446 4.660 0.000 0.000 0.311 564 W C 2.115 178.364 176.519 -0.449 0.000 1.213 564 W CA 1.790 58.925 57.345 -0.350 0.000 1.274 564 W CB -0.537 28.913 29.460 -0.017 0.000 1.148 564 W HN 0.210 nan 8.180 nan 0.000 0.498 565 L N 1.300 122.043 121.223 -0.801 0.000 2.083 565 L HA -0.184 4.156 4.340 0.000 0.000 0.209 565 L C 2.228 178.447 176.870 -1.086 0.000 1.083 565 L CA 2.628 56.844 54.840 -1.039 0.000 0.752 565 L CB -1.329 40.172 42.059 -0.929 0.000 0.899 565 L HN 0.159 nan 8.230 nan 0.000 0.433 566 D N -1.050 118.544 120.400 -1.345 0.000 2.144 566 D HA -0.213 4.428 4.640 0.000 0.000 0.200 566 D C 1.572 177.469 176.300 -0.672 0.000 0.978 566 D CA 0.902 54.264 54.000 -1.063 0.000 0.833 566 D CB 0.114 40.316 40.800 -0.997 0.000 0.961 566 D HN 0.379 nan 8.370 nan 0.000 0.470 567 N N 0.605 118.925 118.700 -0.634 0.000 2.289 567 N HA -0.084 4.656 4.740 0.000 0.000 0.184 567 N C 2.076 177.274 175.510 -0.521 0.000 1.016 567 N CA 0.282 53.040 53.050 -0.486 0.000 0.872 567 N CB -0.093 38.136 38.487 -0.431 0.000 0.973 567 N HN 0.405 nan 8.380 nan 0.000 0.433 568 I N 0.777 120.924 120.570 -0.705 0.000 2.193 568 I HA -0.191 3.979 4.170 0.000 0.000 0.240 568 I C 1.958 177.679 176.117 -0.661 0.000 1.084 568 I CA 0.734 61.554 61.300 -0.801 0.000 1.365 568 I CB -0.087 37.263 38.000 -1.083 0.000 1.064 568 I HN 0.013 nan 8.210 nan 0.000 0.410 569 I N 0.659 120.838 120.570 -0.652 0.000 2.208 569 I HA -0.352 3.818 4.170 0.000 0.000 0.245 569 I C 2.161 178.025 176.117 -0.421 0.000 1.097 569 I CA 1.746 62.681 61.300 -0.608 0.000 1.363 569 I CB -0.539 37.038 38.000 -0.704 0.000 1.051 569 I HN 0.288 nan 8.210 nan 0.000 0.413 570 D N 0.698 120.876 120.400 -0.370 0.000 2.178 570 D HA -0.179 4.461 4.640 0.000 0.000 0.201 570 D C 2.075 178.260 176.300 -0.191 0.000 0.980 570 D CA 0.828 54.674 54.000 -0.257 0.000 0.842 570 D CB 0.078 40.742 40.800 -0.226 0.000 0.948 570 D HN 0.146 nan 8.370 nan 0.000 0.472 571 L N 0.123 121.223 121.223 -0.205 0.000 2.068 571 L HA -0.026 4.314 4.340 0.000 0.000 0.204 571 L C 2.036 178.891 176.870 -0.025 0.000 1.076 571 L CA 1.018 55.822 54.840 -0.059 0.000 0.753 571 L CB -0.819 41.145 42.059 -0.160 0.000 0.910 571 L HN -0.006 nan 8.230 nan 0.000 0.439 572 V N 0.436 120.251 119.914 -0.165 0.000 2.867 572 V HA -0.246 3.874 4.120 0.000 0.000 0.260 572 V C 2.515 178.540 176.094 -0.115 0.000 1.099 572 V CA 1.742 63.966 62.300 -0.127 0.000 1.122 572 V CB -0.532 31.101 31.823 -0.318 0.000 0.708 572 V HN 0.466 nan 8.190 nan 0.000 0.490 573 K N 0.228 120.533 120.400 -0.159 0.000 2.102 573 K HA -0.004 4.316 4.320 0.000 0.000 0.208 573 K C 2.161 178.638 176.600 -0.205 0.000 1.027 573 K CA 0.452 56.643 56.287 -0.160 0.000 0.958 573 K CB -0.115 32.273 32.500 -0.186 0.000 0.819 573 K HN 0.167 nan 8.250 nan 0.000 0.453 574 K N -0.540 119.677 120.400 -0.306 0.000 2.286 574 K HA -0.140 4.180 4.320 0.000 0.000 0.203 574 K C -0.106 175.905 176.600 -0.981 0.000 1.045 574 K CA 1.389 57.291 56.287 -0.643 0.000 0.935 574 K CB -0.046 31.979 32.500 -0.792 0.000 0.737 574 K HN 0.169 nan 8.250 nan 0.000 0.460 575 Y N -1.659 118.594 120.300 -0.078 0.000 2.829 575 Y HA 0.271 4.821 4.550 0.000 0.000 0.322 575 Y C 0.670 176.539 175.900 -0.052 0.000 1.357 575 Y CA -1.550 56.513 58.100 -0.062 0.000 1.081 575 Y CB 0.588 39.005 38.460 -0.072 0.000 1.339 575 Y HN -0.216 nan 8.280 nan 0.000 0.469 576 I N 0.265 120.913 120.570 0.130 0.000 6.111 576 I HA -0.346 3.824 4.170 0.000 0.000 0.126 576 I C 1.101 177.270 176.117 0.087 0.000 1.680 576 I CA 0.070 61.414 61.300 0.073 0.000 2.435 576 I CB -0.873 37.170 38.000 0.073 0.000 3.160 576 I HN 0.498 nan 8.210 nan 0.000 0.275 577 L N 1.534 122.786 121.223 0.049 0.000 1.921 577 L HA -0.180 4.160 4.340 0.000 0.000 0.219 577 L C 2.652 179.613 176.870 0.152 0.000 1.081 577 L CA 2.895 57.785 54.840 0.084 0.000 0.771 577 L CB -1.230 40.853 42.059 0.039 0.000 0.888 577 L HN 0.478 nan 8.230 nan 0.000 0.433 578 A N -1.120 121.740 122.820 0.067 0.000 2.014 578 A HA -0.106 4.214 4.320 0.000 0.000 0.218 578 A C 1.984 179.506 177.584 -0.102 0.000 1.163 578 A CA 1.011 53.102 52.037 0.089 0.000 0.652 578 A CB -0.572 18.526 19.000 0.162 0.000 0.808 578 A HN 0.483 nan 8.150 nan 0.000 0.449 579 L N -1.412 119.604 121.223 -0.344 0.000 2.447 579 L HA -0.147 4.193 4.340 0.000 0.000 0.225 579 L C 2.128 178.931 176.870 -0.111 0.000 1.148 579 L CA 1.128 55.655 54.840 -0.522 0.000 0.808 579 L CB -0.750 41.099 42.059 -0.350 0.000 0.928 579 L HN 0.849 nan 8.230 nan 0.000 0.448 580 W N -0.094 121.199 121.300 -0.011 0.000 2.792 580 W HA 0.025 4.685 4.660 0.000 0.000 0.262 580 W C 1.905 178.598 176.519 0.291 0.000 1.212 580 W CA 0.375 57.823 57.345 0.172 0.000 1.433 580 W CB -0.225 29.340 29.460 0.175 0.000 1.004 580 W HN 0.302 nan 8.180 nan 0.000 0.608 581 N N 1.428 120.337 118.700 0.349 0.000 2.009 581 N HA -0.341 4.399 4.740 0.000 0.000 0.166 581 N C 1.061 176.667 175.510 0.160 0.000 0.837 581 N CA 3.060 56.296 53.050 0.309 0.000 0.866 581 N CB -0.887 37.802 38.487 0.336 0.000 0.972 581 N HN 0.274 nan 8.380 nan 0.000 0.987 582 E N -1.841 118.501 120.200 0.236 0.000 4.456 582 E HA 0.084 4.434 4.350 0.000 0.000 0.581 582 E C 1.199 177.687 176.600 -0.186 0.000 0.549 582 E CA 0.999 57.363 56.400 -0.059 0.000 3.939 582 E CB -0.526 28.986 29.700 -0.314 0.000 2.250 582 E HN 0.597 nan 8.360 nan 0.000 0.300 583 G N -1.605 106.992 108.800 -0.339 0.000 3.393 583 G HA2 0.006 3.966 3.960 0.000 0.000 0.255 583 G HA3 0.006 3.966 3.960 0.000 0.000 0.255 583 G C 0.338 175.132 174.900 -0.176 0.000 1.097 583 G CA -0.156 44.796 45.100 -0.246 0.000 0.780 583 G HN 0.259 nan 8.290 nan 0.000 0.540 584 Y N 1.189 121.443 120.300 -0.077 0.000 1.967 584 Y HA -0.189 4.361 4.550 0.000 0.000 0.260 584 Y C 1.659 177.612 175.900 0.088 0.000 1.181 584 Y CA 0.850 58.976 58.100 0.043 0.000 1.097 584 Y CB -0.509 38.043 38.460 0.153 0.000 0.934 584 Y HN 0.076 nan 8.280 nan 0.000 0.492 585 I N 1.101 121.771 120.570 0.165 0.000 2.441 585 I HA -0.091 4.079 4.170 0.000 0.000 0.287 585 I C 1.138 177.216 176.117 -0.064 0.000 1.049 585 I CA -0.195 61.135 61.300 0.051 0.000 1.381 585 I CB 1.074 39.089 38.000 0.025 0.000 1.409 585 I HN 0.356 nan 8.210 nan 0.000 0.523 586 M N 3.404 123.002 119.600 -0.004 0.000 2.193 586 M HA -0.030 4.451 4.480 0.000 0.000 0.265 586 M C 1.939 178.220 176.300 -0.033 0.000 1.071 586 M CA 1.695 56.997 55.300 0.003 0.000 1.140 586 M CB -0.943 31.668 32.600 0.020 0.000 1.369 586 M HN 1.028 nan 8.290 nan 0.000 0.423 587 G N 0.314 108.976 108.800 -0.230 0.000 3.718 587 G HA2 -0.325 3.635 3.960 0.000 0.000 0.224 587 G HA3 -0.325 3.635 3.960 0.000 0.000 0.224 587 G C 0.202 174.767 174.900 -0.558 0.000 1.328 587 G CA 0.682 45.401 45.100 -0.635 0.000 0.974 587 G HN 0.430 nan 8.290 nan 0.000 0.579 588 F N 0.591 120.682 119.950 0.234 0.000 2.445 588 F HA 0.841 5.368 4.527 0.000 0.000 0.348 588 F C 0.204 176.120 175.800 0.193 0.000 1.125 588 F CA -0.788 57.394 58.000 0.302 0.000 0.983 588 F CB 1.843 41.069 39.000 0.377 0.000 1.198 588 F HN 0.275 nan 8.300 nan 0.000 0.436 589 I N 2.160 122.910 120.570 0.300 0.000 2.741 589 I HA 0.201 4.371 4.170 0.000 0.000 0.288 589 I C -0.663 175.546 176.117 0.154 0.000 1.482 589 I CA -0.443 60.968 61.300 0.185 0.000 1.050 589 I CB 1.704 39.764 38.000 0.100 0.000 1.388 589 I HN 0.552 nan 8.210 nan 0.000 0.428 590 S N 5.998 121.771 115.700 0.122 0.000 2.558 590 S HA 0.156 4.626 4.470 0.000 0.000 0.288 590 S C 0.976 175.621 174.600 0.074 0.000 1.318 590 S CA -0.481 57.774 58.200 0.091 0.000 1.056 590 S CB 1.213 64.452 63.200 0.065 0.000 0.853 590 S HN 0.720 nan 8.310 nan 0.000 0.505 591 K N 1.067 121.509 120.400 0.070 0.000 2.160 591 K HA -0.196 4.124 4.320 0.000 0.000 0.206 591 K C 2.055 178.684 176.600 0.048 0.000 1.047 591 K CA 1.476 57.801 56.287 0.063 0.000 0.930 591 K CB -0.149 32.384 32.500 0.055 0.000 0.720 591 K HN 0.723 nan 8.250 nan 0.000 0.450 592 E N 1.420 121.644 120.200 0.040 0.000 1.996 592 E HA -0.214 4.136 4.350 0.000 0.000 0.197 592 E C 1.932 178.549 176.600 0.028 0.000 1.002 592 E CA 1.259 57.677 56.400 0.030 0.000 0.840 592 E CB -0.098 29.618 29.700 0.027 0.000 0.786 592 E HN -0.015 nan 8.360 nan 0.000 0.469 593 R N 1.500 122.017 120.500 0.028 0.000 2.371 593 R HA -0.128 4.212 4.340 0.000 0.000 0.226 593 R C 1.585 177.882 176.300 -0.005 0.000 1.132 593 R CA 1.279 57.388 56.100 0.015 0.000 1.027 593 R CB -0.421 29.892 30.300 0.022 0.000 0.848 593 R HN 0.246 nan 8.270 nan 0.000 0.479 594 E N -0.439 119.771 120.200 0.016 0.000 2.416 594 E HA -0.044 4.306 4.350 0.000 0.000 0.189 594 E C 0.749 177.366 176.600 0.027 0.000 1.091 594 E CA -0.109 56.303 56.400 0.019 0.000 0.889 594 E CB 0.134 29.869 29.700 0.059 0.000 1.015 594 E HN 0.141 nan 8.360 nan 0.000 0.479 595 R N -0.491 120.020 120.500 0.018 0.000 2.146 595 R HA 0.171 4.511 4.340 0.000 0.000 0.206 595 R C 1.498 177.815 176.300 0.028 0.000 1.049 595 R CA 0.789 56.905 56.100 0.026 0.000 1.029 595 R CB -0.188 30.126 30.300 0.023 0.000 0.949 595 R HN 0.080 nan 8.270 nan 0.000 0.471 596 A N 2.109 124.935 122.820 0.009 0.000 2.142 596 A HA 0.042 4.362 4.320 0.000 0.000 0.208 596 A C 1.412 179.025 177.584 0.048 0.000 1.344 596 A CA 0.425 52.474 52.037 0.020 0.000 1.045 596 A CB -1.045 17.953 19.000 -0.002 0.000 0.784 596 A HN 0.359 nan 8.150 nan 0.000 0.509 597 I N -5.370 115.243 120.570 0.072 0.000 5.655 597 I HA 0.278 4.448 4.170 0.000 0.000 0.234 597 I C 1.661 177.879 176.117 0.168 0.000 0.731 597 I CA -0.599 60.804 61.300 0.172 0.000 2.450 597 I CB -0.575 37.510 38.000 0.141 0.000 1.418 597 I HN 0.002 nan 8.210 nan 0.000 0.503 598 L N 1.221 122.535 121.223 0.151 0.000 2.230 598 L HA -0.179 4.161 4.340 0.000 0.000 0.217 598 L C 1.398 178.319 176.870 0.086 0.000 1.090 598 L CA 1.379 56.292 54.840 0.122 0.000 0.771 598 L CB -0.626 41.495 42.059 0.104 0.000 0.892 598 L HN 0.444 nan 8.230 nan 0.000 0.438 599 S N -1.273 114.472 115.700 0.075 0.000 3.812 599 S HA 0.237 4.707 4.470 0.000 0.000 0.195 599 S C 0.831 175.466 174.600 0.060 0.000 1.460 599 S CA 0.571 58.803 58.200 0.054 0.000 1.052 599 S CB 0.424 63.647 63.200 0.039 0.000 1.385 599 S HN 0.480 nan 8.310 nan 0.000 0.490 600 T N -0.291 114.303 114.554 0.067 0.000 5.105 600 T HA -0.053 4.297 4.350 0.000 0.000 0.269 600 T C -0.847 173.892 174.700 0.065 0.000 2.103 600 T CA -0.010 62.128 62.100 0.064 0.000 3.080 600 T CB -0.401 68.514 68.868 0.078 0.000 0.509 600 T HN 0.261 nan 8.240 nan 0.000 0.612 601 K N 2.521 122.974 120.400 0.088 0.000 2.267 601 K HA 0.591 4.911 4.320 0.000 0.000 0.246 601 K C -2.803 173.842 176.600 0.075 0.000 0.954 601 K CA -2.264 54.064 56.287 0.068 0.000 0.824 601 K CB 1.577 34.142 32.500 0.107 0.000 1.167 601 K HN 0.230 nan 8.250 nan 0.000 0.431 602 P HA 0.011 nan 4.420 nan 0.000 0.267 602 P C -2.443 174.953 177.300 0.159 0.000 1.201 602 P CA -0.790 62.368 63.100 0.096 0.000 0.775 602 P CB -0.608 31.141 31.700 0.082 0.000 0.854 603 P HA -0.004 nan 4.420 nan 0.000 0.265 603 P C 0.925 178.336 177.300 0.184 0.000 1.193 603 P CA 1.020 64.201 63.100 0.135 0.000 0.765 603 P CB 0.184 31.939 31.700 0.091 0.000 0.823 604 G N 2.351 111.266 108.800 0.191 0.000 2.697 604 G HA2 -0.198 3.762 3.960 0.000 0.000 0.200 604 G HA3 -0.198 3.762 3.960 0.000 0.000 0.200 604 G C 0.177 175.244 174.900 0.280 0.000 1.106 604 G CA 0.097 45.310 45.100 0.189 0.000 0.748 604 G HN 0.800 nan 8.290 nan 0.000 0.503 605 T N 1.967 116.694 114.554 0.288 0.000 2.666 605 T HA 0.420 4.770 4.350 0.000 0.000 0.265 605 T C 0.452 175.289 174.700 0.228 0.000 1.009 605 T CA 0.559 62.784 62.100 0.209 0.000 1.238 605 T CB -0.638 68.345 68.868 0.192 0.000 0.969 605 T HN 1.282 nan 8.240 nan 0.000 0.515 606 F N 2.009 122.114 119.950 0.258 0.000 2.461 606 F HA 0.903 5.430 4.527 0.000 0.000 0.337 606 F C -0.586 175.391 175.800 0.296 0.000 1.079 606 F CA -2.203 55.947 58.000 0.250 0.000 1.032 606 F CB 0.464 39.566 39.000 0.169 0.000 1.327 606 F HN 0.412 nan 8.300 nan 0.000 0.491 607 L N 0.729 122.289 121.223 0.561 0.000 2.350 607 L HA 0.635 4.976 4.340 0.000 0.000 0.260 607 L C -1.415 175.759 176.870 0.507 0.000 1.015 607 L CA -0.828 54.261 54.840 0.416 0.000 0.821 607 L CB 2.367 44.582 42.059 0.259 0.000 1.370 607 L HN 0.653 nan 8.230 nan 0.000 0.416 608 L N 3.466 124.909 121.223 0.368 0.000 2.372 608 L HA 0.717 5.057 4.340 0.000 0.000 0.274 608 L C -0.632 176.232 176.870 -0.010 0.000 0.988 608 L CA -0.620 54.417 54.840 0.328 0.000 0.833 608 L CB 1.572 43.882 42.059 0.417 0.000 1.236 608 L HN 0.705 nan 8.230 nan 0.000 0.410 609 R N 1.905 122.305 120.500 -0.167 0.000 2.733 609 R HA 0.637 4.977 4.340 0.000 0.000 0.272 609 R C -1.831 174.152 176.300 -0.529 0.000 1.029 609 R CA -0.785 55.043 56.100 -0.452 0.000 0.888 609 R CB 1.387 31.602 30.300 -0.141 0.000 1.251 609 R HN 0.119 nan 8.270 nan 0.000 0.464 610 F N 0.364 120.229 119.950 -0.142 0.000 2.377 610 F HA 0.391 4.918 4.527 0.000 0.000 0.328 610 F C 1.093 176.951 175.800 0.096 0.000 1.094 610 F CA -0.731 57.208 58.000 -0.102 0.000 1.093 610 F CB 1.730 40.600 39.000 -0.217 0.000 1.214 610 F HN 0.532 nan 8.300 nan 0.000 0.518 611 S N 1.144 117.026 115.700 0.303 0.000 2.466 611 S HA 0.036 4.506 4.470 0.000 0.000 0.286 611 S C 0.985 175.881 174.600 0.493 0.000 1.221 611 S CA -0.305 58.060 58.200 0.275 0.000 1.091 611 S CB -0.043 63.249 63.200 0.154 0.000 0.956 611 S HN 0.721 nan 8.310 nan 0.000 0.501 612 E N 2.776 123.199 120.200 0.373 0.000 2.274 612 E HA -0.074 4.276 4.350 0.000 0.000 0.194 612 E C 1.718 178.366 176.600 0.080 0.000 0.996 612 E CA 1.069 57.594 56.400 0.209 0.000 0.840 612 E CB 0.127 29.865 29.700 0.063 0.000 0.772 612 E HN 0.870 nan 8.360 nan 0.000 0.491 613 S N -0.432 115.376 115.700 0.179 0.000 2.503 613 S HA 0.046 4.516 4.470 0.000 0.000 0.217 613 S C 1.078 175.855 174.600 0.295 0.000 0.999 613 S CA -0.431 57.895 58.200 0.211 0.000 0.914 613 S CB 0.541 63.812 63.200 0.118 0.000 0.782 613 S HN -0.025 nan 8.310 nan 0.000 0.520 614 S N 1.424 117.249 115.700 0.207 0.000 2.499 614 S HA 0.342 4.812 4.470 0.000 0.000 0.275 614 S C 0.828 175.296 174.600 -0.219 0.000 1.257 614 S CA -0.706 57.516 58.200 0.037 0.000 1.050 614 S CB 1.266 64.485 63.200 0.033 0.000 0.937 614 S HN 0.493 nan 8.310 nan 0.000 0.490 615 K N 3.157 123.234 120.400 -0.538 0.000 1.995 615 K HA -0.041 4.279 4.320 0.000 0.000 0.207 615 K C 1.706 178.028 176.600 -0.463 0.000 1.041 615 K CA 1.278 56.987 56.287 -0.963 0.000 0.942 615 K CB -0.376 31.698 32.500 -0.711 0.000 0.731 615 K HN 0.661 nan 8.250 nan 0.000 0.439 616 E N 0.104 120.128 120.200 -0.292 0.000 2.267 616 E HA -0.049 4.301 4.350 0.000 0.000 0.197 616 E C -0.140 176.322 176.600 -0.229 0.000 0.998 616 E CA 1.108 57.375 56.400 -0.222 0.000 0.830 616 E CB -0.114 29.495 29.700 -0.153 0.000 0.751 616 E HN 0.556 nan 8.360 nan 0.000 0.491 617 G N -2.253 106.420 108.800 -0.211 0.000 2.911 617 G HA2 0.335 4.295 3.960 0.000 0.000 0.686 617 G HA3 0.335 4.295 3.960 0.000 0.000 0.686 617 G C -0.071 174.748 174.900 -0.134 0.000 1.136 617 G CA -0.430 44.542 45.100 -0.212 0.000 0.764 617 G HN 0.619 nan 8.290 nan 0.000 0.626 618 G N -0.825 107.929 108.800 -0.077 0.000 2.646 618 G HA2 1.056 5.016 3.960 0.000 0.000 0.291 618 G HA3 1.056 5.016 3.960 0.000 0.000 0.291 618 G C -0.522 174.362 174.900 -0.027 0.000 1.445 618 G CA 0.597 45.659 45.100 -0.064 0.000 0.814 618 G HN 2.103 nan 8.290 nan 0.000 0.495 619 V N -2.109 117.742 119.914 -0.105 0.000 3.001 619 V HA 0.983 5.103 4.120 0.000 0.000 0.314 619 V C -0.031 175.942 176.094 -0.201 0.000 1.099 619 V CA -0.574 61.596 62.300 -0.217 0.000 0.989 619 V CB 1.402 32.864 31.823 -0.602 0.000 1.040 619 V HN 1.132 nan 8.190 nan 0.000 0.434 620 T N 0.860 115.298 114.554 -0.192 0.000 2.665 620 T HA 0.862 5.212 4.350 0.000 0.000 0.303 620 T C -1.807 172.914 174.700 0.036 0.000 1.334 620 T CA -0.147 61.824 62.100 -0.216 0.000 1.011 620 T CB 1.662 70.448 68.868 -0.137 0.000 1.573 620 T HN 1.326 nan 8.240 nan 0.000 0.492 621 F N -1.165 118.909 119.950 0.206 0.000 3.049 621 F HA 0.875 5.402 4.527 0.000 0.000 0.329 621 F C -0.641 175.331 175.800 0.287 0.000 1.208 621 F CA -1.234 56.894 58.000 0.212 0.000 0.956 621 F CB 0.625 39.647 39.000 0.036 0.000 1.469 621 F HN 0.479 nan 8.300 nan 0.000 0.516 622 T N 1.739 116.668 114.554 0.625 0.000 2.907 622 T HA 0.727 5.077 4.350 0.000 0.000 0.292 622 T C -2.035 173.044 174.700 0.633 0.000 1.043 622 T CA -0.120 62.324 62.100 0.572 0.000 1.003 622 T CB 1.780 70.890 68.868 0.403 0.000 1.084 622 T HN 0.945 nan 8.240 nan 0.000 0.483 623 W N 1.010 122.376 121.300 0.111 0.000 3.955 623 W HA 0.369 5.029 4.660 0.000 0.000 0.268 623 W C -2.037 174.518 176.519 0.060 0.000 1.249 623 W CA -1.394 55.990 57.345 0.065 0.000 1.211 623 W CB -0.708 28.736 29.460 -0.026 0.000 1.236 623 W HN 0.563 nan 8.180 nan 0.000 0.568 624 V N 0.142 120.036 119.914 -0.034 0.000 2.240 624 V HA 0.667 4.787 4.120 0.000 0.000 0.265 624 V C -0.323 175.666 176.094 -0.175 0.000 1.073 624 V CA -0.181 62.008 62.300 -0.185 0.000 0.857 624 V CB 0.675 32.461 31.823 -0.062 0.000 1.114 624 V HN 0.472 nan 8.190 nan 0.000 0.469 625 E N 4.008 123.980 120.200 -0.380 0.000 2.542 625 E HA 0.532 4.882 4.350 0.000 0.000 0.298 625 E C -1.115 175.328 176.600 -0.261 0.000 0.980 625 E CA -0.518 55.764 56.400 -0.197 0.000 0.792 625 E CB 2.208 31.952 29.700 0.074 0.000 1.463 625 E HN 0.771 nan 8.360 nan 0.000 0.389 626 K N 3.460 123.754 120.400 -0.178 0.000 2.633 626 K HA 0.150 4.470 4.320 0.000 0.000 0.268 626 K C -1.500 175.029 176.600 -0.118 0.000 1.005 626 K CA -0.312 55.889 56.287 -0.144 0.000 0.976 626 K CB 1.017 33.393 32.500 -0.208 0.000 1.372 626 K HN 0.469 nan 8.250 nan 0.000 0.420 627 D N 0.660 121.007 120.400 -0.089 0.000 3.831 627 D HA -0.259 4.381 4.640 0.000 0.000 0.276 627 D C -0.322 175.943 176.300 -0.057 0.000 2.100 627 D CA 1.567 55.522 54.000 -0.074 0.000 1.140 627 D CB -0.214 40.533 40.800 -0.089 0.000 0.949 627 D HN 0.492 nan 8.370 nan 0.000 1.144 628 I N 0.478 121.019 120.570 -0.049 0.000 2.294 628 I HA 0.182 4.352 4.170 0.000 0.000 0.295 628 I C 0.579 176.671 176.117 -0.042 0.000 1.098 628 I CA -0.294 60.984 61.300 -0.038 0.000 1.277 628 I CB 0.958 38.941 38.000 -0.029 0.000 1.434 628 I HN 0.217 nan 8.210 nan 0.000 0.498 629 S N 4.706 120.381 115.700 -0.043 0.000 2.626 629 S HA 0.037 4.507 4.470 0.000 0.000 0.303 629 S C 1.226 175.806 174.600 -0.033 0.000 1.256 629 S CA 0.434 58.607 58.200 -0.045 0.000 1.069 629 S CB 0.501 63.679 63.200 -0.037 0.000 0.807 629 S HN 0.805 nan 8.310 nan 0.000 0.500 630 G N 3.159 111.938 108.800 -0.035 0.000 2.648 630 G HA2 0.109 4.069 3.960 0.000 0.000 0.217 630 G HA3 0.109 4.069 3.960 0.000 0.000 0.217 630 G C 0.019 174.908 174.900 -0.018 0.000 1.386 630 G CA 0.119 45.203 45.100 -0.026 0.000 0.920 630 G HN 0.719 nan 8.290 nan 0.000 0.540 631 S N 1.038 116.728 115.700 -0.017 0.000 2.204 631 S HA 0.435 4.905 4.470 0.000 0.000 0.178 631 S C -0.596 173.999 174.600 -0.008 0.000 1.493 631 S CA 0.171 58.366 58.200 -0.008 0.000 1.266 631 S CB 0.312 63.509 63.200 -0.005 0.000 1.232 631 S HN 0.878 nan 8.310 nan 0.000 0.406 632 T N 0.431 114.978 114.554 -0.012 0.000 2.260 632 T HA -0.229 4.121 4.350 0.000 0.000 0.543 632 T C -0.373 174.308 174.700 -0.031 0.000 0.855 632 T CA 0.130 62.222 62.100 -0.013 0.000 2.888 632 T CB -1.099 67.776 68.868 0.010 0.000 1.762 632 T HN 0.659 nan 8.240 nan 0.000 0.477 633 Q N 2.878 122.640 119.800 -0.062 0.000 2.402 633 Q HA 0.418 4.758 4.340 0.000 0.000 0.238 633 Q C 0.444 176.369 176.000 -0.125 0.000 1.126 633 Q CA -0.567 55.182 55.803 -0.090 0.000 0.904 633 Q CB 0.240 28.908 28.738 -0.117 0.000 1.357 633 Q HN 0.736 nan 8.270 nan 0.000 0.491 634 I N 3.441 123.966 120.570 -0.075 0.000 2.692 634 I HA -0.043 4.127 4.170 0.000 0.000 0.284 634 I C 0.311 176.366 176.117 -0.103 0.000 1.159 634 I CA 0.666 61.932 61.300 -0.057 0.000 1.423 634 I CB 0.699 38.707 38.000 0.014 0.000 1.380 634 I HN 0.639 nan 8.210 nan 0.000 0.580 635 Q N 3.259 122.978 119.800 -0.135 0.000 2.553 635 Q HA 0.614 4.954 4.340 0.000 0.000 0.293 635 Q C -1.466 174.718 176.000 0.308 0.000 1.038 635 Q CA -0.777 54.963 55.803 -0.105 0.000 0.777 635 Q CB 2.679 31.064 28.738 -0.589 0.000 1.487 635 Q HN 0.601 nan 8.270 nan 0.000 0.426 636 S N 0.011 115.993 115.700 0.471 0.000 2.537 636 S HA 0.493 4.963 4.470 0.000 0.000 0.270 636 S C -1.421 173.508 174.600 0.549 0.000 1.142 636 S CA -0.590 57.971 58.200 0.601 0.000 0.870 636 S CB 2.074 65.479 63.200 0.341 0.000 1.112 636 S HN 0.392 nan 8.310 nan 0.000 0.466 637 V N 1.574 121.798 119.914 0.518 0.000 3.262 637 V HA 0.453 4.573 4.120 0.000 0.000 0.313 637 V C 0.278 176.367 176.094 -0.008 0.000 1.070 637 V CA -0.640 61.825 62.300 0.275 0.000 1.049 637 V CB 1.614 33.567 31.823 0.218 0.000 1.157 637 V HN 0.970 nan 8.190 nan 0.000 0.454 638 E N 4.577 124.717 120.200 -0.101 0.000 2.324 638 E HA 0.208 4.558 4.350 0.000 0.000 0.271 638 E C -2.208 174.136 176.600 -0.426 0.000 1.028 638 E CA -1.511 54.779 56.400 -0.183 0.000 0.890 638 E CB 0.794 30.408 29.700 -0.144 0.000 1.004 638 E HN 0.527 nan 8.360 nan 0.000 0.431 639 P HA -0.156 nan 4.420 nan 0.000 0.266 639 P C -1.159 175.885 177.300 -0.426 0.000 1.186 639 P CA 0.639 63.542 63.100 -0.328 0.000 0.767 639 P CB 0.256 31.877 31.700 -0.132 0.000 0.820 640 Y N 0.315 120.521 120.300 -0.158 0.000 2.367 640 Y HA 0.208 4.758 4.550 0.000 0.000 0.342 640 Y C 1.724 177.512 175.900 -0.187 0.000 0.979 640 Y CA -0.076 57.923 58.100 -0.169 0.000 1.161 640 Y CB 0.718 39.065 38.460 -0.187 0.000 1.155 640 Y HN 0.299 nan 8.280 nan 0.000 0.503 641 T N 2.217 116.756 114.554 -0.026 0.000 2.802 641 T HA 0.042 4.392 4.350 0.000 0.000 0.305 641 T C 1.473 176.072 174.700 -0.169 0.000 1.053 641 T CA -0.285 61.760 62.100 -0.092 0.000 1.058 641 T CB 0.616 69.439 68.868 -0.075 0.000 0.988 641 T HN 0.805 nan 8.240 nan 0.000 0.539 642 K N 0.985 121.269 120.400 -0.193 0.000 2.127 642 K HA -0.198 4.122 4.320 0.000 0.000 0.208 642 K C 2.458 178.856 176.600 -0.336 0.000 1.047 642 K CA 1.910 58.015 56.287 -0.304 0.000 0.927 642 K CB -0.067 32.392 32.500 -0.068 0.000 0.716 642 K HN 0.614 nan 8.250 nan 0.000 0.450 643 Q N 0.040 119.740 119.800 -0.166 0.000 2.172 643 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 643 Q C 1.988 177.895 176.000 -0.155 0.000 0.964 643 Q CA 0.790 56.517 55.803 -0.126 0.000 0.855 643 Q CB 0.135 28.828 28.738 -0.075 0.000 0.918 643 Q HN 0.230 nan 8.270 nan 0.000 0.444 644 Q N 0.274 119.994 119.800 -0.133 0.000 2.364 644 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 644 Q C 1.619 177.473 176.000 -0.242 0.000 0.977 644 Q CA 0.942 56.692 55.803 -0.089 0.000 0.885 644 Q CB 0.034 28.871 28.738 0.165 0.000 0.941 644 Q HN 0.404 nan 8.270 nan 0.000 0.464 645 L N -0.153 120.853 121.223 -0.362 0.000 2.591 645 L HA 0.005 4.345 4.340 0.000 0.000 0.228 645 L C 1.044 177.740 176.870 -0.289 0.000 1.133 645 L CA 0.074 54.649 54.840 -0.441 0.000 0.880 645 L CB 0.045 41.664 42.059 -0.734 0.000 1.033 645 L HN 0.112 nan 8.230 nan 0.000 0.450 646 N N -0.094 118.480 118.700 -0.210 0.000 2.376 646 N HA -0.084 4.656 4.740 0.000 0.000 0.177 646 N C 1.354 176.795 175.510 -0.114 0.000 1.024 646 N CA 0.605 53.611 53.050 -0.072 0.000 0.893 646 N CB 0.019 38.477 38.487 -0.049 0.000 0.980 646 N HN 0.239 nan 8.380 nan 0.000 0.439 647 N N -0.182 118.415 118.700 -0.172 0.000 2.396 647 N HA 0.074 4.814 4.740 0.000 0.000 0.180 647 N C -0.037 175.375 175.510 -0.164 0.000 1.028 647 N CA 0.610 53.542 53.050 -0.197 0.000 0.893 647 N CB 0.430 38.791 38.487 -0.211 0.000 0.967 647 N HN 0.172 nan 8.380 nan 0.000 0.440 648 M N -0.393 119.103 119.600 -0.174 0.000 2.439 648 M HA 0.071 4.551 4.480 0.000 0.000 0.281 648 M C -1.389 174.815 176.300 -0.160 0.000 1.011 648 M CA -0.427 54.785 55.300 -0.146 0.000 0.869 648 M CB 1.010 33.509 32.600 -0.167 0.000 1.922 648 M HN 0.054 nan 8.290 nan 0.000 0.530 649 S N 2.480 118.131 115.700 -0.082 0.000 2.584 649 S HA 0.252 4.722 4.470 0.000 0.000 0.270 649 S C 0.647 175.209 174.600 -0.064 0.000 1.346 649 S CA -0.512 57.663 58.200 -0.042 0.000 1.018 649 S CB 0.610 63.819 63.200 0.016 0.000 0.899 649 S HN 0.660 nan 8.310 nan 0.000 0.542 650 F N 1.819 121.653 119.950 -0.194 0.000 2.095 650 F HA -0.030 4.497 4.527 0.000 0.000 0.298 650 F C 2.480 178.127 175.800 -0.256 0.000 1.104 650 F CA 1.730 59.589 58.000 -0.235 0.000 1.232 650 F CB -1.046 37.836 39.000 -0.197 0.000 0.987 650 F HN 0.735 nan 8.300 nan 0.000 0.475 651 A N -1.105 121.593 122.820 -0.203 0.000 2.168 651 A HA -0.104 4.216 4.320 0.000 0.000 0.215 651 A C 1.931 179.409 177.584 -0.176 0.000 1.152 651 A CA 1.480 53.339 52.037 -0.297 0.000 0.716 651 A CB -0.649 18.360 19.000 0.015 0.000 0.794 651 A HN 0.451 nan 8.150 nan 0.000 0.465 652 E N -0.011 120.110 120.200 -0.131 0.000 2.140 652 E HA 0.065 4.415 4.350 0.000 0.000 0.191 652 E C 1.645 178.154 176.600 -0.152 0.000 0.973 652 E CA 0.613 56.959 56.400 -0.090 0.000 0.829 652 E CB -0.240 29.428 29.700 -0.053 0.000 0.781 652 E HN 0.614 nan 8.360 nan 0.000 0.466 653 I N 0.386 120.813 120.570 -0.239 0.000 2.202 653 I HA -0.223 3.947 4.170 0.000 0.000 0.242 653 I C 2.050 178.001 176.117 -0.278 0.000 1.091 653 I CA 0.991 62.128 61.300 -0.270 0.000 1.368 653 I CB -0.223 37.558 38.000 -0.366 0.000 1.058 653 I HN 0.126 nan 8.210 nan 0.000 0.410 654 I N 0.112 120.412 120.570 -0.449 0.000 2.454 654 I HA -0.232 3.938 4.170 0.000 0.000 0.254 654 I C 1.444 177.349 176.117 -0.354 0.000 1.156 654 I CA 1.158 62.123 61.300 -0.558 0.000 1.433 654 I CB -0.088 37.341 38.000 -0.953 0.000 1.082 654 I HN 0.279 nan 8.210 nan 0.000 0.432 655 M N 0.105 119.584 119.600 -0.203 0.000 2.785 655 M HA 0.327 4.807 4.480 0.000 0.000 0.374 655 M C 0.607 176.871 176.300 -0.060 0.000 1.221 655 M CA 0.230 55.477 55.300 -0.088 0.000 0.912 655 M CB 0.889 33.486 32.600 -0.005 0.000 1.355 655 M HN 0.183 nan 8.290 nan 0.000 0.513 656 G N 0.073 108.836 108.800 -0.062 0.000 5.580 656 G HA2 0.103 4.063 3.960 0.000 0.000 0.197 656 G HA3 0.103 4.063 3.960 0.000 0.000 0.197 656 G C -1.363 173.549 174.900 0.021 0.000 0.741 656 G CA -0.055 45.028 45.100 -0.028 0.000 0.692 656 G HN 0.296 nan 8.290 nan 0.000 0.300 657 Y N 2.045 122.238 120.300 -0.180 0.000 2.447 657 Y HA 0.542 5.092 4.550 0.000 0.000 0.325 657 Y C 0.772 176.548 175.900 -0.206 0.000 0.976 657 Y CA -1.713 56.263 58.100 -0.208 0.000 1.280 657 Y CB 1.142 39.412 38.460 -0.316 0.000 1.104 657 Y HN -0.076 nan 8.280 nan 0.000 0.486 658 K N 5.109 125.348 120.400 -0.269 0.000 2.166 658 K HA 0.264 4.584 4.320 0.000 0.000 0.201 658 K C 0.033 176.368 176.600 -0.441 0.000 1.052 658 K CA 0.775 56.878 56.287 -0.306 0.000 0.969 658 K CB 0.192 32.605 32.500 -0.146 0.000 0.761 658 K HN 0.866 nan 8.250 nan 0.000 0.459 659 I N 1.727 122.008 120.570 -0.481 0.000 6.726 659 I HA -0.169 4.001 4.170 0.000 0.000 0.126 659 I C -0.079 175.993 176.117 -0.075 0.000 1.829 659 I CA -0.099 61.000 61.300 -0.336 0.000 2.037 659 I CB -0.723 37.068 38.000 -0.348 0.000 3.534 659 I HN 0.142 nan 8.210 nan 0.000 0.169 660 M N 5.791 125.386 119.600 -0.009 0.000 2.760 660 M HA 0.124 4.604 4.480 0.000 0.000 0.314 660 M C 0.332 176.684 176.300 0.088 0.000 1.582 660 M CA 0.884 56.201 55.300 0.029 0.000 1.484 660 M CB -0.340 32.277 32.600 0.028 0.000 1.621 660 M HN 0.443 nan 8.290 nan 0.000 0.470 661 D N 3.204 123.651 120.400 0.079 0.000 2.360 661 D HA 0.171 4.811 4.640 0.000 0.000 0.242 661 D C 1.107 177.467 176.300 0.100 0.000 1.184 661 D CA 0.487 54.550 54.000 0.106 0.000 0.930 661 D CB 1.360 42.201 40.800 0.069 0.000 1.161 661 D HN 0.718 nan 8.370 nan 0.000 0.447 662 A N 1.341 124.225 122.820 0.107 0.000 2.009 662 A HA -0.244 4.076 4.320 0.000 0.000 0.222 662 A C 1.827 179.445 177.584 0.057 0.000 1.175 662 A CA 2.543 54.635 52.037 0.090 0.000 0.651 662 A CB -0.981 18.052 19.000 0.055 0.000 0.815 662 A HN 0.697 nan 8.150 nan 0.000 0.459 663 T N -2.556 112.023 114.554 0.042 0.000 3.155 663 T HA -0.039 4.311 4.350 0.000 0.000 0.264 663 T C 0.872 175.588 174.700 0.026 0.000 1.160 663 T CA 0.729 62.846 62.100 0.027 0.000 1.075 663 T CB -0.506 68.373 68.868 0.018 0.000 0.921 663 T HN 0.613 nan 8.240 nan 0.000 0.533 664 N N -0.045 118.676 118.700 0.035 0.000 2.929 664 N HA -0.147 4.593 4.740 0.000 0.000 0.234 664 N C -0.420 175.099 175.510 0.016 0.000 0.908 664 N CA 1.150 54.216 53.050 0.027 0.000 0.993 664 N CB -1.613 36.886 38.487 0.020 0.000 1.075 664 N HN 0.553 nan 8.380 nan 0.000 0.603 665 I N 1.532 122.110 120.570 0.014 0.000 2.315 665 I HA 0.205 4.375 4.170 0.000 0.000 0.291 665 I C 0.360 176.475 176.117 -0.003 0.000 1.006 665 I CA -0.695 60.606 61.300 0.002 0.000 1.265 665 I CB 0.839 38.840 38.000 0.001 0.000 1.387 665 I HN -0.152 nan 8.210 nan 0.000 0.475 666 L N 7.645 128.857 121.223 -0.018 0.000 2.407 666 L HA 0.115 4.456 4.340 0.000 0.000 0.282 666 L C 0.906 177.740 176.870 -0.059 0.000 1.110 666 L CA 0.401 55.215 54.840 -0.042 0.000 0.863 666 L CB 0.595 42.623 42.059 -0.052 0.000 1.207 666 L HN 0.506 nan 8.230 nan 0.000 0.454 667 V N 1.431 121.307 119.914 -0.063 0.000 2.295 667 V HA 0.197 4.317 4.120 0.000 0.000 0.212 667 V C 0.828 176.861 176.094 -0.101 0.000 1.025 667 V CA 0.896 63.160 62.300 -0.059 0.000 1.060 667 V CB -0.369 31.443 31.823 -0.019 0.000 0.674 667 V HN 0.872 nan 8.190 nan 0.000 0.470 668 S N -0.023 115.594 115.700 -0.138 0.000 2.543 668 S HA 0.438 4.908 4.470 0.000 0.000 0.274 668 S C -3.371 171.082 174.600 -0.245 0.000 1.149 668 S CA -1.092 57.006 58.200 -0.170 0.000 0.866 668 S CB 1.990 65.138 63.200 -0.088 0.000 1.111 668 S HN 0.375 nan 8.310 nan 0.000 0.457 669 P HA 0.263 nan 4.420 nan 0.000 0.279 669 P C -0.052 177.152 177.300 -0.161 0.000 1.318 669 P CA -0.311 62.631 63.100 -0.263 0.000 0.819 669 P CB 0.193 31.768 31.700 -0.208 0.000 0.927 670 L N 3.768 124.944 121.223 -0.078 0.000 2.573 670 L HA -0.028 4.312 4.340 0.000 0.000 0.290 670 L C 1.471 178.461 176.870 0.200 0.000 1.247 670 L CA 0.225 55.119 54.840 0.091 0.000 0.876 670 L CB -0.017 42.184 42.059 0.238 0.000 1.123 670 L HN 0.231 nan 8.230 nan 0.000 0.505 671 V N 1.788 121.720 119.914 0.031 0.000 3.698 671 V HA 0.108 4.228 4.120 0.000 0.000 0.280 671 V C -0.575 175.504 176.094 -0.025 0.000 0.995 671 V CA -0.884 61.344 62.300 -0.119 0.000 1.000 671 V CB -0.303 31.067 31.823 -0.756 0.000 1.248 671 V HN 0.647 nan 8.190 nan 0.000 0.429 672 Y N -1.557 118.837 120.300 0.156 0.000 2.844 672 Y HA -0.114 4.436 4.550 0.000 0.000 0.130 672 Y C -0.140 175.487 175.900 -0.455 0.000 1.797 672 Y CA -0.225 57.831 58.100 -0.072 0.000 1.082 672 Y CB -1.823 36.597 38.460 -0.065 0.000 1.701 672 Y HN 0.692 nan 8.280 nan 0.000 0.318 673 L N 3.907 124.842 121.223 -0.480 0.000 2.559 673 L HA 0.067 4.407 4.340 0.000 0.000 0.274 673 L C 1.610 178.264 176.870 -0.359 0.000 1.205 673 L CA -0.082 54.238 54.840 -0.868 0.000 0.907 673 L CB -0.093 41.844 42.059 -0.203 0.000 1.153 673 L HN 0.530 nan 8.230 nan 0.000 0.490 674 Y N 5.964 126.051 120.300 -0.355 0.000 2.490 674 Y HA -0.453 4.097 4.550 0.000 0.000 0.196 674 Y C -1.140 174.717 175.900 -0.071 0.000 1.362 674 Y CA 3.254 61.281 58.100 -0.123 0.000 0.874 674 Y CB -2.343 36.093 38.460 -0.041 0.000 0.644 674 Y HN 0.789 nan 8.280 nan 0.000 0.577 675 P HA -0.102 nan 4.420 nan 0.000 0.213 675 P C 0.313 177.310 177.300 -0.506 0.000 1.176 675 P CA 3.072 65.664 63.100 -0.847 0.000 0.919 675 P CB -0.139 31.305 31.700 -0.427 0.000 0.791 676 D N -5.715 114.495 120.400 -0.317 0.000 3.478 676 D HA 0.033 4.673 4.640 0.000 0.000 0.329 676 D C -0.470 175.746 176.300 -0.141 0.000 1.124 676 D CA -0.189 53.641 54.000 -0.284 0.000 0.888 676 D CB -1.466 39.162 40.800 -0.287 0.000 1.789 676 D HN 0.059 nan 8.370 nan 0.000 0.318 677 I N 2.042 122.582 120.570 -0.050 0.000 2.297 677 I HA 0.340 4.510 4.170 0.000 0.000 0.291 677 I C -2.099 174.128 176.117 0.183 0.000 1.033 677 I CA -2.150 59.169 61.300 0.033 0.000 1.253 677 I CB 0.847 38.815 38.000 -0.052 0.000 1.396 677 I HN -0.153 nan 8.210 nan 0.000 0.476 678 P HA -0.011 nan 4.420 nan 0.000 0.263 678 P C -0.891 176.520 177.300 0.184 0.000 1.195 678 P CA -0.343 62.898 63.100 0.234 0.000 0.762 678 P CB 0.207 32.025 31.700 0.197 0.000 0.799 679 K N 2.839 123.407 120.400 0.281 0.000 2.430 679 K HA 0.017 4.338 4.320 0.000 0.000 0.280 679 K C 0.649 177.394 176.600 0.243 0.000 1.063 679 K CA 0.233 56.778 56.287 0.431 0.000 1.071 679 K CB 0.561 33.417 32.500 0.592 0.000 0.899 679 K HN 0.615 nan 8.250 nan 0.000 0.473 680 E N 2.304 122.625 120.200 0.200 0.000 1.416 680 E HA -0.192 4.158 4.350 0.000 0.000 0.227 680 E C 0.559 177.209 176.600 0.084 0.000 1.060 680 E CA 0.252 56.730 56.400 0.131 0.000 1.299 680 E CB -0.928 28.826 29.700 0.090 0.000 4.485 680 E HN 0.657 nan 8.360 nan 0.000 0.757 681 E N 0.953 121.186 120.200 0.055 0.000 2.153 681 E HA -0.062 4.288 4.350 0.000 0.000 0.194 681 E C 1.674 178.284 176.600 0.017 0.000 0.988 681 E CA 1.389 57.803 56.400 0.023 0.000 0.811 681 E CB 0.106 29.812 29.700 0.010 0.000 0.746 681 E HN 0.364 nan 8.360 nan 0.000 0.466 682 A N 0.212 123.025 122.820 -0.010 0.000 1.938 682 A HA 0.084 4.404 4.320 0.000 0.000 0.207 682 A C 1.527 179.173 177.584 0.103 0.000 1.292 682 A CA 0.165 52.212 52.037 0.018 0.000 0.700 682 A CB -0.210 18.635 19.000 -0.259 0.000 0.947 682 A HN 0.120 nan 8.150 nan 0.000 0.476 683 F N 0.742 120.892 119.950 0.333 0.000 2.664 683 F HA 0.195 4.722 4.527 0.000 0.000 0.296 683 F C 2.430 178.344 175.800 0.189 0.000 1.125 683 F CA 0.141 58.313 58.000 0.287 0.000 1.444 683 F CB -0.846 38.270 39.000 0.193 0.000 1.114 683 F HN 0.259 nan 8.300 nan 0.000 0.576 684 G N 0.303 109.243 108.800 0.232 0.000 2.470 684 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 684 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 684 G C 1.718 176.623 174.900 0.009 0.000 1.121 684 G CA 0.425 45.593 45.100 0.113 0.000 0.766 684 G HN 0.283 nan 8.290 nan 0.000 0.553 685 K N -0.613 119.711 120.400 -0.126 0.000 2.211 685 K HA -0.043 4.277 4.320 0.000 0.000 0.203 685 K C 1.094 177.395 176.600 -0.497 0.000 1.050 685 K CA 0.849 56.896 56.287 -0.399 0.000 0.945 685 K CB -0.108 31.994 32.500 -0.664 0.000 0.732 685 K HN 0.552 nan 8.250 nan 0.000 0.451 686 Y N -0.679 119.670 120.300 0.081 0.000 2.524 686 Y HA 0.175 4.725 4.550 0.000 0.000 0.266 686 Y C 0.533 176.461 175.900 0.047 0.000 1.180 686 Y CA -0.975 57.163 58.100 0.063 0.000 1.244 686 Y CB -0.054 38.446 38.460 0.067 0.000 1.125 686 Y HN -0.090 nan 8.280 nan 0.000 0.524 687 C N 1.999 121.372 119.300 0.121 0.000 2.364 687 C HA 0.866 5.326 4.460 0.000 0.000 0.356 687 C C 0.162 175.181 174.990 0.049 0.000 1.201 687 C CA -0.690 58.377 59.018 0.082 0.000 2.227 687 C CB 0.745 28.527 27.740 0.070 0.000 2.387 687 C HN 0.578 nan 8.230 nan 0.000 0.546 703 A N 1.751 124.571 122.820 -0.001 0.000 1.450 703 A HA 0.516 4.836 4.320 0.000 0.000 0.227 703 A C -1.933 175.650 177.584 -0.002 0.000 1.628 703 A CA -0.435 51.601 52.037 -0.002 0.000 1.646 703 A CB -2.006 16.992 19.000 -0.002 0.000 0.563 703 A HN 1.227 nan 8.150 nan 0.000 0.764 707 K N 2.165 122.560 120.400 -0.009 0.000 2.504 707 K HA 0.200 4.520 4.320 0.000 0.000 0.278 707 K C 0.172 176.763 176.600 -0.016 0.000 1.025 707 K CA 0.870 57.154 56.287 -0.005 0.000 1.093 707 K CB 0.524 33.024 32.500 0.001 0.000 0.873 707 K HN 0.593 nan 8.250 nan 0.000 0.483 708 T N 1.398 115.943 114.554 -0.014 0.000 2.910 708 T HA 0.590 4.940 4.350 0.000 0.000 0.287 708 T C -0.919 173.778 174.700 -0.005 0.000 1.050 708 T CA -1.031 61.042 62.100 -0.045 0.000 1.011 708 T CB 1.715 70.514 68.868 -0.114 0.000 1.195 708 T HN 0.551 nan 8.240 nan 0.000 0.540 709 K N 0.390 120.771 120.400 -0.033 0.000 2.571 709 K HA 0.403 4.723 4.320 0.000 0.000 0.252 709 K C -1.623 174.989 176.600 0.021 0.000 0.956 709 K CA -0.556 55.764 56.287 0.055 0.000 0.822 709 K CB 1.741 34.265 32.500 0.040 0.000 1.286 709 K HN 0.491 nan 8.250 nan 0.000 0.439 710 F N 3.213 123.150 119.950 -0.023 0.000 2.418 710 F HA 0.469 4.996 4.527 0.000 0.000 0.341 710 F C 0.630 176.410 175.800 -0.033 0.000 1.120 710 F CA -0.001 57.984 58.000 -0.026 0.000 1.232 710 F CB 0.581 39.563 39.000 -0.030 0.000 1.175 710 F HN 0.196 nan 8.300 nan 0.000 0.569 711 I N 1.743 122.400 120.570 0.146 0.000 2.841 711 I HA 0.156 4.326 4.170 0.000 0.000 0.298 711 I C -0.193 175.978 176.117 0.090 0.000 1.304 711 I CA -0.547 60.802 61.300 0.082 0.000 1.019 711 I CB 2.094 40.118 38.000 0.040 0.000 1.282 711 I HN 0.709 nan 8.210 nan 0.000 0.432 712 C N 3.213 122.563 119.300 0.083 0.000 2.480 712 C HA 0.260 4.720 4.460 0.000 0.000 0.304 712 C C 0.933 175.998 174.990 0.125 0.000 1.399 712 C CA 0.217 59.297 59.018 0.104 0.000 1.900 712 C CB 0.199 28.010 27.740 0.118 0.000 2.194 712 C HN 0.618 nan 8.230 nan 0.000 0.550 713 V N 3.587 123.613 119.914 0.187 0.000 5.239 713 V HA -0.178 3.942 4.120 0.000 0.000 0.368 713 V C 0.474 176.688 176.094 0.200 0.000 0.692 713 V CA 1.367 63.827 62.300 0.267 0.000 1.396 713 V CB -2.140 29.755 31.823 0.120 0.000 1.652 713 V HN 0.831 nan 8.190 nan 0.000 0.463 714 T N 8.010 122.761 114.554 0.328 0.000 2.288 714 T HA -0.051 4.299 4.350 0.000 0.000 0.190 714 T C -1.792 172.989 174.700 0.135 0.000 1.069 714 T CA 0.166 62.415 62.100 0.248 0.000 1.315 714 T CB -0.055 69.052 68.868 0.397 0.000 1.007 714 T HN 0.657 nan 8.240 nan 0.000 0.447 715 P HA 0.529 nan 4.420 nan 0.000 0.268 715 P C -0.596 176.502 177.300 -0.336 0.000 1.541 715 P CA -0.115 62.913 63.100 -0.121 0.000 1.093 715 P CB 0.035 31.634 31.700 -0.168 0.000 1.551 716 F N 0.000 119.991 119.950 0.068 0.000 2.286 716 F HA 0.000 4.527 4.527 0.000 0.000 0.279 716 F CA 0.000 58.034 58.000 0.057 0.000 1.383 716 F CB 0.000 39.041 39.000 0.069 0.000 1.145 716 F HN 0.000 nan 8.300 nan 0.000 0.574