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 3jxi_1_B DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFFQP KDEGGYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAAAHH 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 132 M HA 0.000 nan 4.480 nan 0.000 0.227 132 M C 0.000 176.377 176.300 0.128 0.000 1.140 132 M CA 0.000 55.400 55.300 0.167 0.000 0.988 132 M CB 0.000 32.674 32.600 0.123 0.000 1.302 133 K N 1.575 122.050 120.400 0.125 0.000 2.297 133 K HA 0.557 4.910 4.320 0.055 0.000 0.286 133 K C -0.709 175.851 176.600 -0.065 0.000 1.053 133 K CA -0.217 56.065 56.287 -0.007 0.000 0.940 133 K CB 1.272 33.774 32.500 0.002 0.000 1.019 133 K HN 0.136 nan 8.250 nan 0.000 0.475 134 V N 5.924 125.670 119.914 -0.281 0.000 2.509 134 V HA 0.350 4.504 4.120 0.055 0.000 0.284 134 V C -0.709 174.835 176.094 -0.918 0.000 1.047 134 V CA -0.320 61.704 62.300 -0.461 0.000 0.952 134 V CB 0.571 32.280 31.823 -0.189 0.000 0.988 134 V HN 0.604 nan 8.190 nan 0.000 0.469 135 F N 4.636 123.895 119.950 -1.152 0.000 2.520 135 F HA 0.590 5.151 4.527 0.058 0.000 0.322 135 F C 0.300 175.905 175.800 -0.325 0.000 1.103 135 F CA -0.582 57.006 58.000 -0.687 0.000 0.926 135 F CB 1.892 40.462 39.000 -0.717 0.000 1.154 135 F HN 0.683 nan 8.300 nan 0.000 0.453 136 N N 0.452 119.199 118.700 0.078 0.000 3.343 136 N HA 0.442 5.216 4.740 0.055 0.000 0.330 136 N C 0.366 175.993 175.510 0.195 0.000 1.560 136 N CA -1.044 52.115 53.050 0.183 0.000 0.752 136 N CB 0.871 39.358 38.487 0.000 0.000 1.863 136 N HN 0.427 nan 8.380 nan 0.000 0.636 137 R N -0.582 119.929 120.500 0.017 0.000 2.062 137 R HA 0.128 4.501 4.340 0.055 0.000 0.229 137 R C -0.979 175.146 176.300 -0.292 0.000 1.128 137 R CA 1.051 57.033 56.100 -0.196 0.000 0.960 137 R CB -1.175 28.876 30.300 -0.416 0.000 0.855 137 R HN 0.461 nan 8.270 nan 0.000 0.432 138 P HA -0.171 nan 4.420 nan 0.000 0.216 138 P C 1.112 178.414 177.300 0.003 0.000 1.150 138 P CA 1.127 64.180 63.100 -0.078 0.000 0.837 138 P CB -0.045 31.621 31.700 -0.056 0.000 0.786 139 I N -1.312 119.256 120.570 -0.004 0.000 2.202 139 I HA -0.157 4.047 4.170 0.055 0.000 0.242 139 I C 2.272 178.455 176.117 0.110 0.000 1.091 139 I CA 1.115 62.420 61.300 0.009 0.000 1.368 139 I CB -1.603 36.343 38.000 -0.090 0.000 1.058 139 I HN -0.035 nan 8.210 nan 0.000 0.410 140 L N 0.551 121.880 121.223 0.177 0.000 2.017 140 L HA -0.188 4.185 4.340 0.055 0.000 0.208 140 L C 2.342 179.426 176.870 0.356 0.000 1.073 140 L CA 1.977 56.971 54.840 0.258 0.000 0.745 140 L CB -0.859 41.347 42.059 0.245 0.000 0.894 140 L HN 0.004 nan 8.230 nan 0.000 0.432 141 F N -0.045 119.947 119.950 0.070 0.000 2.234 141 F HA -0.137 4.424 4.527 0.055 0.000 0.299 141 F C 2.433 178.248 175.800 0.026 0.000 1.087 141 F CA 1.194 59.219 58.000 0.043 0.000 1.340 141 F CB -1.195 37.830 39.000 0.042 0.000 1.031 141 F HN 0.325 nan 8.300 nan 0.000 0.500 142 D N 0.238 120.766 120.400 0.214 0.000 2.117 142 D HA -0.168 4.505 4.640 0.055 0.000 0.197 142 D C 2.267 178.617 176.300 0.083 0.000 0.987 142 D CA 1.210 55.278 54.000 0.113 0.000 0.829 142 D CB -0.095 40.749 40.800 0.072 0.000 0.961 142 D HN 0.240 nan 8.370 nan 0.000 0.460 143 I N 0.235 120.863 120.570 0.097 0.000 2.202 143 I HA -0.203 4.000 4.170 0.055 0.000 0.242 143 I C 2.526 178.675 176.117 0.054 0.000 1.091 143 I CA 1.127 62.473 61.300 0.076 0.000 1.368 143 I CB -0.374 37.691 38.000 0.109 0.000 1.058 143 I HN 0.130 nan 8.210 nan 0.000 0.410 144 V N -2.327 117.621 119.914 0.056 0.000 2.667 144 V HA -0.117 4.036 4.120 0.055 0.000 0.252 144 V C 2.270 178.348 176.094 -0.027 0.000 1.065 144 V CA 1.802 64.105 62.300 0.005 0.000 1.083 144 V CB -0.358 31.455 31.823 -0.016 0.000 0.692 144 V HN 0.290 nan 8.190 nan 0.000 0.468 145 S N 0.637 116.328 115.700 -0.014 0.000 2.383 145 S HA -0.038 4.465 4.470 0.055 0.000 0.227 145 S C 2.067 176.662 174.600 -0.007 0.000 1.026 145 S CA 1.639 59.826 58.200 -0.023 0.000 0.981 145 S CB -0.383 62.817 63.200 -0.001 0.000 0.818 145 S HN 0.644 nan 8.310 nan 0.000 0.472 146 R N 0.615 121.120 120.500 0.009 0.000 2.148 146 R HA 0.083 4.456 4.340 0.055 0.000 0.223 146 R C 1.283 177.588 176.300 0.008 0.000 1.088 146 R CA 0.597 56.703 56.100 0.010 0.000 0.985 146 R CB -0.333 29.978 30.300 0.017 0.000 0.880 146 R HN 0.482 nan 8.270 nan 0.000 0.451 147 G N 1.337 110.140 108.800 0.005 0.000 2.291 147 G HA2 -0.250 3.743 3.960 0.055 0.000 0.271 147 G HA3 -0.250 3.743 3.960 0.055 0.000 0.271 147 G C -0.259 174.649 174.900 0.014 0.000 1.099 147 G CA 0.383 45.485 45.100 0.004 0.000 0.919 147 G HN 0.275 nan 8.290 nan 0.000 0.496 148 S N 0.822 116.534 115.700 0.020 0.000 2.415 148 S HA 0.603 5.106 4.470 0.055 0.000 0.313 148 S C 0.101 174.717 174.600 0.028 0.000 1.067 148 S CA -0.926 57.289 58.200 0.025 0.000 1.099 148 S CB 1.179 64.396 63.200 0.028 0.000 0.991 148 S HN 0.255 nan 8.310 nan 0.000 0.491 149 P HA -0.066 nan 4.420 nan 0.000 0.218 149 P C 0.558 177.874 177.300 0.027 0.000 1.149 149 P CA 0.941 64.054 63.100 0.022 0.000 0.817 149 P CB 0.179 31.892 31.700 0.022 0.000 0.785 150 D N 0.214 120.631 120.400 0.029 0.000 2.178 150 D HA -0.087 4.586 4.640 0.055 0.000 0.201 150 D C 2.352 178.685 176.300 0.055 0.000 0.980 150 D CA 1.524 55.545 54.000 0.035 0.000 0.842 150 D CB -1.126 39.690 40.800 0.027 0.000 0.948 150 D HN 0.189 nan 8.370 nan 0.000 0.472 151 G N 0.813 109.650 108.800 0.062 0.000 2.450 151 G HA2 -0.211 3.782 3.960 0.055 0.000 0.220 151 G HA3 -0.211 3.782 3.960 0.055 0.000 0.220 151 G C 1.585 176.603 174.900 0.198 0.000 1.130 151 G CA 0.228 45.389 45.100 0.101 0.000 0.760 151 G HN 0.295 nan 8.290 nan 0.000 0.557 152 L N 0.285 121.577 121.223 0.116 0.000 2.551 152 L HA 0.101 4.474 4.340 0.055 0.000 0.228 152 L C 0.822 177.705 176.870 0.021 0.000 1.153 152 L CA -0.077 54.784 54.840 0.034 0.000 0.851 152 L CB -0.363 41.666 42.059 -0.050 0.000 0.959 152 L HN 0.274 nan 8.230 nan 0.000 0.451 153 E N 0.550 120.808 120.200 0.096 0.000 2.558 153 E HA 0.047 4.431 4.350 0.055 0.000 0.255 153 E C 1.198 177.915 176.600 0.194 0.000 0.968 153 E CA 0.700 57.160 56.400 0.099 0.000 0.939 153 E CB 0.235 29.986 29.700 0.085 0.000 0.921 153 E HN 0.355 nan 8.360 nan 0.000 0.477 154 G N 2.626 111.499 108.800 0.121 0.000 2.205 154 G HA2 -0.320 3.673 3.960 0.055 0.000 0.261 154 G HA3 -0.320 3.673 3.960 0.055 0.000 0.261 154 G C 0.675 175.621 174.900 0.078 0.000 0.980 154 G CA 0.359 45.573 45.100 0.190 0.000 0.632 154 G HN 0.497 nan 8.290 nan 0.000 0.533 155 L N 0.296 121.308 121.223 -0.350 0.000 2.017 155 L HA 0.236 4.609 4.340 0.055 0.000 0.208 155 L C 2.610 179.303 176.870 -0.295 0.000 1.073 155 L CA 2.827 57.179 54.840 -0.814 0.000 0.745 155 L CB -0.747 40.686 42.059 -1.043 0.000 0.894 155 L HN 0.396 nan 8.230 nan 0.000 0.432 156 L N -0.837 120.275 121.223 -0.186 0.000 1.970 156 L HA -0.215 4.158 4.340 0.055 0.000 0.212 156 L C 2.549 179.402 176.870 -0.028 0.000 1.071 156 L CA 2.232 57.007 54.840 -0.108 0.000 0.751 156 L CB -1.150 40.859 42.059 -0.083 0.000 0.889 156 L HN 0.314 nan 8.230 nan 0.000 0.432 157 S N -0.869 114.843 115.700 0.020 0.000 2.383 157 S HA -0.228 4.275 4.470 0.055 0.000 0.229 157 S C 1.794 176.470 174.600 0.127 0.000 1.030 157 S CA 1.645 59.886 58.200 0.068 0.000 1.002 157 S CB -0.700 62.554 63.200 0.090 0.000 0.829 157 S HN 0.549 nan 8.310 nan 0.000 0.467 158 F N 2.143 122.117 119.950 0.039 0.000 2.075 158 F HA -0.075 4.484 4.527 0.054 0.000 0.297 158 F C 1.844 177.711 175.800 0.111 0.000 1.113 158 F CA 1.322 59.389 58.000 0.111 0.000 1.218 158 F CB -0.400 38.657 39.000 0.096 0.000 0.984 158 F HN 0.091 nan 8.300 nan 0.000 0.472 159 L N -0.627 120.654 121.223 0.097 0.000 2.017 159 L HA -0.247 4.126 4.340 0.055 0.000 0.208 159 L C 2.422 179.281 176.870 -0.019 0.000 1.073 159 L CA 0.620 55.470 54.840 0.016 0.000 0.745 159 L CB -0.855 41.181 42.059 -0.039 0.000 0.894 159 L HN 0.204 nan 8.230 nan 0.000 0.432 160 L N -0.036 121.176 121.223 -0.018 0.000 1.989 160 L HA -0.213 4.160 4.340 0.055 0.000 0.211 160 L C 2.959 179.807 176.870 -0.038 0.000 1.071 160 L CA 2.644 57.471 54.840 -0.022 0.000 0.749 160 L CB -1.474 40.576 42.059 -0.016 0.000 0.890 160 L HN 0.491 nan 8.230 nan 0.000 0.431 161 T N -4.117 110.414 114.554 -0.038 0.000 2.867 161 T HA -0.192 4.191 4.350 0.055 0.000 0.268 161 T C 1.658 176.215 174.700 -0.238 0.000 1.057 161 T CA 1.367 63.406 62.100 -0.102 0.000 1.136 161 T CB -0.453 68.368 68.868 -0.078 0.000 0.874 161 T HN 0.400 nan 8.240 nan 0.000 0.466 162 H N 1.421 120.322 119.070 -0.280 0.000 2.539 162 H HA 0.407 4.996 4.556 0.055 0.000 0.269 162 H C 0.399 175.641 175.328 -0.142 0.000 0.980 162 H CA -0.112 55.770 56.048 -0.278 0.000 1.152 162 H CB -0.009 29.424 29.762 -0.549 0.000 1.407 162 H HN 0.427 nan 8.280 nan 0.000 0.564 163 K N 0.626 121.013 120.400 -0.021 0.000 3.150 163 K HA -0.224 4.130 4.320 0.055 0.000 0.267 163 K C -0.530 176.098 176.600 0.047 0.000 1.028 163 K CA 0.552 56.840 56.287 0.002 0.000 0.753 163 K CB -1.249 31.244 32.500 -0.012 0.000 1.288 163 K HN 0.376 nan 8.250 nan 0.000 0.473 164 K N 0.334 120.781 120.400 0.078 0.000 2.313 164 K HA 0.635 4.988 4.320 0.055 0.000 0.235 164 K C -0.178 176.499 176.600 0.129 0.000 1.035 164 K CA -1.029 55.355 56.287 0.162 0.000 0.868 164 K CB 1.584 34.277 32.500 0.322 0.000 1.232 164 K HN 0.049 nan 8.250 nan 0.000 0.459 165 R N 0.267 120.881 120.500 0.189 0.000 2.808 165 R HA 0.324 4.697 4.340 0.055 0.000 0.272 165 R C 0.503 176.886 176.300 0.138 0.000 0.995 165 R CA -0.582 55.573 56.100 0.090 0.000 0.917 165 R CB 1.085 31.435 30.300 0.084 0.000 1.217 165 R HN 0.405 nan 8.270 nan 0.000 0.471 166 L N 0.485 121.679 121.223 -0.049 0.000 2.478 166 L HA -0.026 4.347 4.340 0.055 0.000 0.223 166 L C 1.637 178.678 176.870 0.285 0.000 1.140 166 L CA 1.128 55.951 54.840 -0.028 0.000 0.842 166 L CB -0.254 41.558 42.059 -0.411 0.000 0.953 166 L HN 0.835 nan 8.230 nan 0.000 0.452 167 T N -5.319 109.400 114.554 0.274 0.000 3.081 167 T HA 0.037 4.420 4.350 0.055 0.000 0.255 167 T C 0.602 175.447 174.700 0.242 0.000 1.113 167 T CA -0.365 61.910 62.100 0.293 0.000 1.082 167 T CB -0.277 68.736 68.868 0.242 0.000 0.939 167 T HN 0.015 nan 8.240 nan 0.000 0.506 168 D N 2.146 122.703 120.400 0.262 0.000 2.455 168 D HA 0.162 4.835 4.640 0.055 0.000 0.241 168 D C 1.138 177.519 176.300 0.134 0.000 1.138 168 D CA -0.061 54.050 54.000 0.184 0.000 0.877 168 D CB 0.928 41.842 40.800 0.190 0.000 1.187 168 D HN 0.143 nan 8.370 nan 0.000 0.451 169 E N 1.192 121.430 120.200 0.063 0.000 2.147 169 E HA -0.244 4.139 4.350 0.055 0.000 0.199 169 E C 1.655 178.225 176.600 -0.050 0.000 1.005 169 E CA 1.316 57.735 56.400 0.032 0.000 0.810 169 E CB -0.017 29.692 29.700 0.015 0.000 0.736 169 E HN 0.672 nan 8.360 nan 0.000 0.460 170 E N -0.731 119.357 120.200 -0.187 0.000 2.333 170 E HA -0.188 4.195 4.350 0.055 0.000 0.198 170 E C 0.488 176.767 176.600 -0.534 0.000 1.007 170 E CA 0.786 56.947 56.400 -0.399 0.000 0.845 170 E CB -0.209 29.150 29.700 -0.568 0.000 0.766 170 E HN 0.315 nan 8.360 nan 0.000 0.507 171 F N 1.021 120.985 119.950 0.024 0.000 2.668 171 F HA 0.391 4.953 4.527 0.057 0.000 0.301 171 F C 0.568 176.452 175.800 0.140 0.000 1.106 171 F CA -0.472 57.545 58.000 0.029 0.000 1.289 171 F CB 0.458 39.515 39.000 0.094 0.000 1.006 171 F HN -0.237 nan 8.300 nan 0.000 0.535 172 R N 0.454 121.092 120.500 0.230 0.000 2.732 172 R HA 0.314 4.687 4.340 0.055 0.000 0.278 172 R C -0.139 176.295 176.300 0.222 0.000 0.976 172 R CA -0.892 55.381 56.100 0.288 0.000 0.963 172 R CB 1.638 32.062 30.300 0.207 0.000 1.150 172 R HN 0.088 nan 8.270 nan 0.000 0.478 173 E N 3.072 123.472 120.200 0.332 0.000 2.217 173 E HA 0.063 4.446 4.350 0.055 0.000 0.279 173 E C -1.712 174.976 176.600 0.146 0.000 1.068 173 E CA -1.910 54.650 56.400 0.266 0.000 0.882 173 E CB 0.904 30.788 29.700 0.307 0.000 1.039 173 E HN 0.244 nan 8.360 nan 0.000 0.418 174 P HA -0.192 nan 4.420 nan 0.000 0.216 174 P C 1.108 178.454 177.300 0.077 0.000 1.150 174 P CA 1.268 64.408 63.100 0.068 0.000 0.837 174 P CB 0.190 31.911 31.700 0.036 0.000 0.786 175 S N -1.903 113.847 115.700 0.083 0.000 2.447 175 S HA -0.094 4.410 4.470 0.055 0.000 0.233 175 S C 1.619 176.280 174.600 0.102 0.000 1.006 175 S CA 1.715 59.964 58.200 0.081 0.000 0.957 175 S CB -1.469 61.777 63.200 0.076 0.000 0.773 175 S HN 0.347 nan 8.310 nan 0.000 0.507 176 T N -4.885 109.744 114.554 0.125 0.000 3.028 176 T HA 0.534 4.917 4.350 0.055 0.000 0.262 176 T C 1.520 176.347 174.700 0.211 0.000 0.916 176 T CA 0.683 62.887 62.100 0.173 0.000 0.873 176 T CB 0.043 69.010 68.868 0.165 0.000 1.232 176 T HN 1.125 nan 8.240 nan 0.000 0.529 177 G N 1.895 110.798 108.800 0.172 0.000 2.179 177 G HA2 -0.275 3.718 3.960 0.055 0.000 0.260 177 G HA3 -0.275 3.718 3.960 0.055 0.000 0.260 177 G C -0.020 174.994 174.900 0.190 0.000 0.977 177 G CA 0.281 45.491 45.100 0.184 0.000 0.641 177 G HN 0.727 nan 8.290 nan 0.000 0.533 178 K N 2.023 122.495 120.400 0.120 0.000 2.447 178 K HA 0.419 4.773 4.320 0.055 0.000 0.281 178 K C 1.465 178.123 176.600 0.096 0.000 1.031 178 K CA 0.687 56.951 56.287 -0.038 0.000 1.019 178 K CB 0.536 32.871 32.500 -0.275 0.000 0.918 178 K HN 0.456 nan 8.250 nan 0.000 0.476 179 T N -0.827 113.771 114.554 0.072 0.000 2.732 179 T HA 0.011 4.394 4.350 0.055 0.000 0.287 179 T C 1.664 176.380 174.700 0.028 0.000 0.993 179 T CA -0.328 61.882 62.100 0.183 0.000 0.966 179 T CB 0.579 69.565 68.868 0.196 0.000 1.047 179 T HN 0.817 nan 8.240 nan 0.000 0.527 180 C N 0.232 119.646 119.300 0.190 0.000 2.430 180 C HA 0.102 4.595 4.460 0.055 0.000 0.288 180 C C 2.370 177.306 174.990 -0.090 0.000 1.448 180 C CA 0.232 59.240 59.018 -0.017 0.000 1.784 180 C CB -2.232 25.629 27.740 0.201 0.000 1.776 180 C HN 0.813 nan 8.230 nan 0.000 0.547 181 L N 2.285 123.447 121.223 -0.102 0.000 2.049 181 L HA 0.193 4.566 4.340 0.055 0.000 0.203 181 L C -0.406 176.313 176.870 -0.253 0.000 1.074 181 L CA 1.870 56.583 54.840 -0.212 0.000 0.749 181 L CB -1.604 40.158 42.059 -0.495 0.000 0.907 181 L HN 0.034 nan 8.230 nan 0.000 0.439 182 P HA -0.205 nan 4.420 nan 0.000 0.216 182 P C 1.330 178.440 177.300 -0.317 0.000 1.150 182 P CA 1.492 64.404 63.100 -0.313 0.000 0.843 182 P CB 0.009 31.374 31.700 -0.557 0.000 0.787 183 K N 0.087 120.268 120.400 -0.365 0.000 2.097 183 K HA -0.067 4.286 4.320 0.055 0.000 0.206 183 K C 1.926 178.376 176.600 -0.249 0.000 1.049 183 K CA 1.498 57.567 56.287 -0.363 0.000 0.933 183 K CB -1.059 31.083 32.500 -0.597 0.000 0.717 183 K HN -0.055 nan 8.250 nan 0.000 0.442 184 A N 0.535 123.224 122.820 -0.218 0.000 1.902 184 A HA -0.085 4.268 4.320 0.055 0.000 0.217 184 A C 2.114 179.587 177.584 -0.186 0.000 1.181 184 A CA 1.529 53.460 52.037 -0.176 0.000 0.623 184 A CB -0.658 18.242 19.000 -0.167 0.000 0.818 184 A HN 0.319 nan 8.150 nan 0.000 0.443 185 L N -0.701 120.398 121.223 -0.207 0.000 2.291 185 L HA -0.034 4.339 4.340 0.055 0.000 0.214 185 L C 1.786 178.594 176.870 -0.104 0.000 1.120 185 L CA 0.490 55.222 54.840 -0.181 0.000 0.799 185 L CB -0.260 41.700 42.059 -0.166 0.000 0.925 185 L HN 0.327 nan 8.230 nan 0.000 0.446 186 L N -0.727 120.429 121.223 -0.111 0.000 2.591 186 L HA 0.065 4.438 4.340 0.055 0.000 0.228 186 L C 0.233 177.066 176.870 -0.061 0.000 1.133 186 L CA 0.285 55.080 54.840 -0.076 0.000 0.880 186 L CB -0.165 41.838 42.059 -0.094 0.000 1.033 186 L HN 0.266 nan 8.230 nan 0.000 0.450 187 N N 0.836 119.496 118.700 -0.068 0.000 2.725 187 N HA 0.359 5.132 4.740 0.055 0.000 0.248 187 N C -0.989 174.503 175.510 -0.030 0.000 1.402 187 N CA -0.099 52.924 53.050 -0.045 0.000 0.766 187 N CB 1.584 40.039 38.487 -0.054 0.000 1.223 187 N HN 0.093 nan 8.380 nan 0.000 0.515 188 L N 0.482 121.700 121.223 -0.008 0.000 2.334 188 L HA 0.503 4.876 4.340 0.055 0.000 0.275 188 L C 0.449 177.334 176.870 0.025 0.000 1.036 188 L CA -0.489 54.365 54.840 0.023 0.000 0.807 188 L CB 1.616 43.708 42.059 0.055 0.000 1.231 188 L HN 0.072 nan 8.230 nan 0.000 0.438 189 S N 1.520 117.242 115.700 0.036 0.000 2.530 189 S HA 0.504 5.008 4.470 0.055 0.000 0.322 189 S C 0.381 174.999 174.600 0.030 0.000 1.085 189 S CA -0.212 58.004 58.200 0.026 0.000 1.096 189 S CB 1.547 64.760 63.200 0.022 0.000 0.988 189 S HN 0.821 nan 8.310 nan 0.000 0.466 190 A N 2.449 125.282 122.820 0.020 0.000 2.640 190 A HA 0.012 4.365 4.320 0.055 0.000 0.300 190 A C 1.416 179.015 177.584 0.024 0.000 1.499 190 A CA 1.123 53.169 52.037 0.014 0.000 0.759 190 A CB -2.009 16.994 19.000 0.005 0.000 1.048 190 A HN 2.339 nan 8.150 nan 0.000 0.450 191 G N -2.438 106.389 108.800 0.044 0.000 2.143 191 G HA2 -0.088 3.905 3.960 0.055 0.000 0.249 191 G HA3 -0.088 3.905 3.960 0.055 0.000 0.249 191 G C -0.003 174.993 174.900 0.160 0.000 0.981 191 G CA 1.088 46.232 45.100 0.073 0.000 0.665 191 G HN 1.674 nan 8.290 nan 0.000 0.528 192 R N -0.130 120.467 120.500 0.161 0.000 2.574 192 R HA 0.656 5.029 4.340 0.055 0.000 0.288 192 R C -1.328 175.073 176.300 0.167 0.000 1.004 192 R CA -0.990 55.248 56.100 0.230 0.000 0.895 192 R CB 1.073 31.442 30.300 0.115 0.000 1.191 192 R HN 0.124 nan 8.270 nan 0.000 0.444 193 N N 2.542 121.348 118.700 0.177 0.000 2.577 193 N HA 0.159 4.932 4.740 0.055 0.000 0.275 193 N C -0.833 174.713 175.510 0.059 0.000 1.091 193 N CA -0.240 52.833 53.050 0.038 0.000 0.843 193 N CB 1.328 39.771 38.487 -0.074 0.000 1.295 193 N HN 0.492 nan 8.380 nan 0.000 0.530 194 D N 0.705 121.152 120.400 0.078 0.000 2.371 194 D HA -0.089 4.584 4.640 0.055 0.000 0.221 194 D C 1.711 178.038 176.300 0.045 0.000 0.986 194 D CA 0.947 54.997 54.000 0.083 0.000 0.899 194 D CB 0.189 41.027 40.800 0.064 0.000 0.902 194 D HN 0.716 nan 8.370 nan 0.000 0.530 195 T N -1.744 112.817 114.554 0.013 0.000 2.929 195 T HA -0.085 4.298 4.350 0.055 0.000 0.271 195 T C 2.165 176.859 174.700 -0.010 0.000 1.085 195 T CA 0.412 62.510 62.100 -0.003 0.000 1.125 195 T CB -0.306 68.555 68.868 -0.012 0.000 0.874 195 T HN 0.146 nan 8.240 nan 0.000 0.494 196 I N 2.118 122.665 120.570 -0.038 0.000 2.142 196 I HA -0.064 4.140 4.170 0.055 0.000 0.240 196 I C -0.440 175.689 176.117 0.019 0.000 1.078 196 I CA 1.201 62.460 61.300 -0.069 0.000 1.343 196 I CB -1.086 36.731 38.000 -0.305 0.000 1.046 196 I HN 0.226 nan 8.210 nan 0.000 0.405 197 P HA -0.146 nan 4.420 nan 0.000 0.216 197 P C 1.834 179.155 177.300 0.036 0.000 1.150 197 P CA 1.585 64.728 63.100 0.073 0.000 0.837 197 P CB -0.067 31.697 31.700 0.106 0.000 0.786 198 I N -1.309 119.272 120.570 0.020 0.000 2.179 198 I HA -0.231 3.972 4.170 0.055 0.000 0.242 198 I C 2.343 178.433 176.117 -0.044 0.000 1.088 198 I CA 1.383 62.675 61.300 -0.013 0.000 1.357 198 I CB -0.814 37.174 38.000 -0.019 0.000 1.051 198 I HN -0.112 nan 8.210 nan 0.000 0.409 199 L N 0.377 121.581 121.223 -0.031 0.000 2.042 199 L HA -0.242 4.131 4.340 0.055 0.000 0.210 199 L C 2.594 179.418 176.870 -0.076 0.000 1.076 199 L CA 1.401 56.198 54.840 -0.071 0.000 0.749 199 L CB -0.637 41.463 42.059 0.069 0.000 0.893 199 L HN 0.267 nan 8.230 nan 0.000 0.432 200 L N -0.290 120.976 121.223 0.071 0.000 2.042 200 L HA -0.266 4.107 4.340 0.055 0.000 0.210 200 L C 2.270 179.144 176.870 0.005 0.000 1.076 200 L CA 1.701 56.600 54.840 0.098 0.000 0.749 200 L CB -0.618 41.500 42.059 0.098 0.000 0.893 200 L HN 0.355 nan 8.230 nan 0.000 0.432 201 D N 0.348 120.736 120.400 -0.020 0.000 2.123 201 D HA -0.160 4.513 4.640 0.055 0.000 0.200 201 D C 2.181 178.438 176.300 -0.073 0.000 0.976 201 D CA 1.027 55.007 54.000 -0.032 0.000 0.831 201 D CB 0.031 40.819 40.800 -0.021 0.000 0.974 201 D HN 0.239 nan 8.370 nan 0.000 0.469 202 I N 0.474 120.971 120.570 -0.121 0.000 2.286 202 I HA -0.235 3.969 4.170 0.055 0.000 0.248 202 I C 2.432 178.423 176.117 -0.210 0.000 1.115 202 I CA 1.065 62.262 61.300 -0.172 0.000 1.392 202 I CB -0.273 37.584 38.000 -0.238 0.000 1.065 202 I HN 0.099 nan 8.210 nan 0.000 0.418 203 A N 0.113 122.767 122.820 -0.276 0.000 1.898 203 A HA -0.252 4.102 4.320 0.055 0.000 0.216 203 A C 2.283 179.811 177.584 -0.093 0.000 1.181 203 A CA 1.782 53.663 52.037 -0.261 0.000 0.620 203 A CB -0.577 18.228 19.000 -0.325 0.000 0.819 203 A HN 0.468 nan 8.150 nan 0.000 0.442 204 E N 0.022 120.190 120.200 -0.053 0.000 2.058 204 E HA -0.209 4.175 4.350 0.055 0.000 0.194 204 E C 1.735 178.320 176.600 -0.025 0.000 0.997 204 E CA 1.512 57.903 56.400 -0.016 0.000 0.801 204 E CB -0.106 29.592 29.700 -0.004 0.000 0.746 204 E HN 0.577 nan 8.360 nan 0.000 0.450 205 K N -0.495 119.879 120.400 -0.043 0.000 2.504 205 K HA -0.032 4.322 4.320 0.055 0.000 0.195 205 K C 1.269 177.845 176.600 -0.040 0.000 1.036 205 K CA 1.284 57.549 56.287 -0.037 0.000 0.984 205 K CB 0.250 32.725 32.500 -0.042 0.000 0.788 205 K HN 0.225 nan 8.250 nan 0.000 0.488 206 T N -3.183 111.339 114.554 -0.053 0.000 3.174 206 T HA 0.224 4.607 4.350 0.055 0.000 0.269 206 T C 0.975 175.662 174.700 -0.022 0.000 1.017 206 T CA 0.023 62.096 62.100 -0.045 0.000 0.899 206 T CB 0.701 69.526 68.868 -0.073 0.000 1.077 206 T HN 0.203 nan 8.240 nan 0.000 0.552 207 G N 2.165 110.959 108.800 -0.010 0.000 2.249 207 G HA2 -0.301 3.693 3.960 0.055 0.000 0.273 207 G HA3 -0.301 3.693 3.960 0.055 0.000 0.273 207 G C 0.338 175.251 174.900 0.022 0.000 1.036 207 G CA 0.354 45.459 45.100 0.009 0.000 0.824 207 G HN 0.643 nan 8.290 nan 0.000 0.504 208 N N -1.214 117.499 118.700 0.022 0.000 2.116 208 N HA 0.181 4.954 4.740 0.055 0.000 0.230 208 N C 1.833 177.402 175.510 0.097 0.000 1.326 208 N CA 0.163 53.242 53.050 0.049 0.000 0.867 208 N CB 0.062 38.553 38.487 0.007 0.000 1.174 208 N HN 0.438 nan 8.380 nan 0.000 0.506 209 M N 1.114 120.764 119.600 0.083 0.000 2.086 209 M HA -0.156 4.357 4.480 0.055 0.000 0.261 209 M C 2.076 178.468 176.300 0.154 0.000 1.067 209 M CA 1.821 57.197 55.300 0.127 0.000 1.116 209 M CB 0.080 32.730 32.600 0.084 0.000 1.348 209 M HN 0.166 nan 8.290 nan 0.000 0.407 210 R N 0.559 121.124 120.500 0.109 0.000 2.066 210 R HA -0.150 4.223 4.340 0.055 0.000 0.232 210 R C 1.927 178.287 176.300 0.101 0.000 1.131 210 R CA 1.767 57.922 56.100 0.091 0.000 0.955 210 R CB -1.316 29.027 30.300 0.072 0.000 0.851 210 R HN 0.480 nan 8.270 nan 0.000 0.432 211 E N 1.086 121.358 120.200 0.119 0.000 2.106 211 E HA -0.217 4.166 4.350 0.055 0.000 0.192 211 E C 1.937 178.639 176.600 0.170 0.000 0.984 211 E CA 1.017 57.492 56.400 0.124 0.000 0.806 211 E CB -0.563 29.206 29.700 0.116 0.000 0.750 211 E HN 0.490 nan 8.360 nan 0.000 0.458 212 F N 1.849 121.823 119.950 0.041 0.000 2.075 212 F HA -0.127 4.430 4.527 0.050 0.000 0.297 212 F C 2.425 178.248 175.800 0.038 0.000 1.113 212 F CA 1.444 59.468 58.000 0.039 0.000 1.218 212 F CB -0.056 38.955 39.000 0.019 0.000 0.984 212 F HN -0.150 nan 8.300 nan 0.000 0.472 213 I N 0.521 121.056 120.570 -0.058 0.000 2.286 213 I HA -0.323 3.880 4.170 0.055 0.000 0.248 213 I C 1.163 177.208 176.117 -0.120 0.000 1.115 213 I CA 1.282 62.486 61.300 -0.159 0.000 1.392 213 I CB -0.471 37.516 38.000 -0.022 0.000 1.065 213 I HN 0.266 nan 8.210 nan 0.000 0.418 214 N N 0.100 118.777 118.700 -0.037 0.000 2.236 214 N HA 0.026 4.799 4.740 0.055 0.000 0.196 214 N C 0.505 176.027 175.510 0.020 0.000 1.114 214 N CA 0.122 53.169 53.050 -0.004 0.000 0.859 214 N CB 0.328 38.827 38.487 0.020 0.000 0.982 214 N HN 0.014 nan 8.380 nan 0.000 0.493 215 S N 3.051 118.759 115.700 0.014 0.000 2.596 215 S HA 0.072 4.576 4.470 0.055 0.000 0.298 215 S C -2.295 172.368 174.600 0.105 0.000 1.255 215 S CA -0.789 57.450 58.200 0.064 0.000 1.083 215 S CB 0.362 63.606 63.200 0.075 0.000 0.837 215 S HN 0.127 nan 8.310 nan 0.000 0.499 216 P HA 0.437 nan 4.420 nan 0.000 0.284 216 P C -0.801 176.610 177.300 0.185 0.000 1.258 216 P CA -0.536 62.615 63.100 0.086 0.000 0.824 216 P CB 0.688 32.403 31.700 0.025 0.000 1.038 217 F N -0.468 119.509 119.950 0.045 0.000 2.706 217 F HA 0.854 5.413 4.527 0.054 0.000 0.328 217 F C -0.781 175.058 175.800 0.066 0.000 1.123 217 F CA -1.272 56.760 58.000 0.054 0.000 0.978 217 F CB 1.625 40.655 39.000 0.050 0.000 1.404 217 F HN 0.318 nan 8.300 nan 0.000 0.497 218 R N 0.939 121.600 120.500 0.268 0.000 2.626 218 R HA 0.497 4.870 4.340 0.055 0.000 0.274 218 R C -2.214 174.245 176.300 0.266 0.000 1.031 218 R CA -0.446 55.746 56.100 0.154 0.000 0.898 218 R CB 1.907 32.257 30.300 0.084 0.000 1.222 218 R HN 0.959 nan 8.270 nan 0.000 0.455 219 D N 1.087 121.630 120.400 0.238 0.000 2.720 219 D HA 0.140 4.813 4.640 0.055 0.000 0.232 219 D C 0.435 176.811 176.300 0.127 0.000 1.173 219 D CA -0.665 53.464 54.000 0.215 0.000 1.082 219 D CB 0.141 41.121 40.800 0.300 0.000 1.235 219 D HN 0.128 nan 8.370 nan 0.000 0.636 220 V N -0.991 118.944 119.914 0.034 0.000 3.306 220 V HA -0.013 4.141 4.120 0.055 0.000 0.264 220 V C 0.637 176.667 176.094 -0.107 0.000 1.149 220 V CA 1.070 63.347 62.300 -0.039 0.000 1.143 220 V CB -0.819 30.863 31.823 -0.235 0.000 0.767 220 V HN 0.439 nan 8.190 nan 0.000 0.476 221 Y N -1.383 118.962 120.300 0.075 0.000 2.464 221 Y HA 0.328 4.912 4.550 0.055 0.000 0.288 221 Y C 0.354 175.959 175.900 -0.492 0.000 1.133 221 Y CA -0.264 57.739 58.100 -0.161 0.000 1.223 221 Y CB 0.235 38.546 38.460 -0.249 0.000 1.187 221 Y HN 0.272 nan 8.280 nan 0.000 0.539 222 Y N 0.116 120.497 120.300 0.135 0.000 2.553 222 Y HA 0.529 5.113 4.550 0.057 0.000 0.347 222 Y C -0.270 175.572 175.900 -0.097 0.000 1.019 222 Y CA -1.977 56.083 58.100 -0.066 0.000 1.032 222 Y CB 1.416 39.816 38.460 -0.099 0.000 1.284 222 Y HN -0.251 nan 8.280 nan 0.000 0.466 223 R N -0.084 120.427 120.500 0.018 0.000 2.832 223 R HA 0.776 5.149 4.340 0.055 0.000 0.271 223 R C 0.396 176.631 176.300 -0.108 0.000 0.996 223 R CA -0.601 55.467 56.100 -0.052 0.000 0.977 223 R CB 1.720 31.988 30.300 -0.054 0.000 1.168 223 R HN 1.035 nan 8.270 nan 0.000 0.482 224 G N 0.465 109.186 108.800 -0.131 0.000 2.159 224 G HA2 -0.300 3.693 3.960 0.055 0.000 0.256 224 G HA3 -0.300 3.693 3.960 0.055 0.000 0.256 224 G C -0.256 174.532 174.900 -0.186 0.000 0.977 224 G CA 0.380 45.409 45.100 -0.118 0.000 0.652 224 G HN 0.666 nan 8.290 nan 0.000 0.531 225 Q N 0.743 120.289 119.800 -0.423 0.000 2.373 225 Q HA 0.532 4.905 4.340 0.055 0.000 0.255 225 Q C 0.630 176.378 176.000 -0.420 0.000 0.980 225 Q CA 0.633 56.090 55.803 -0.577 0.000 0.882 225 Q CB 0.903 29.026 28.738 -1.025 0.000 1.249 225 Q HN 0.602 nan 8.270 nan 0.000 0.438 226 T N -2.846 111.750 114.554 0.071 0.000 2.907 226 T HA 0.586 4.970 4.350 0.055 0.000 0.290 226 T C 0.804 175.650 174.700 0.243 0.000 1.066 226 T CA -0.395 61.801 62.100 0.161 0.000 1.012 226 T CB 1.344 70.259 68.868 0.079 0.000 1.184 226 T HN 0.545 nan 8.240 nan 0.000 0.522 227 A N 0.246 123.149 122.820 0.139 0.000 1.948 227 A HA -0.035 4.318 4.320 0.055 0.000 0.220 227 A C 2.109 179.701 177.584 0.014 0.000 1.177 227 A CA 1.884 53.945 52.037 0.040 0.000 0.636 227 A CB -1.088 17.850 19.000 -0.104 0.000 0.815 227 A HN 0.825 nan 8.150 nan 0.000 0.449 228 L N -0.881 120.324 121.223 -0.030 0.000 2.093 228 L HA -0.112 4.261 4.340 0.055 0.000 0.208 228 L C 2.199 179.018 176.870 -0.085 0.000 1.085 228 L CA 2.398 57.187 54.840 -0.085 0.000 0.755 228 L CB -0.827 41.140 42.059 -0.153 0.000 0.904 228 L HN 0.562 nan 8.230 nan 0.000 0.435 229 H N -0.859 118.195 119.070 -0.025 0.000 2.352 229 H HA -0.143 4.448 4.556 0.058 0.000 0.299 229 H C 2.228 177.526 175.328 -0.050 0.000 1.097 229 H CA 2.317 58.328 56.048 -0.061 0.000 1.311 229 H CB -0.143 29.570 29.762 -0.081 0.000 1.377 229 H HN 0.334 nan 8.280 nan 0.000 0.504 230 I N 0.200 120.858 120.570 0.147 0.000 2.202 230 I HA -0.254 3.950 4.170 0.055 0.000 0.242 230 I C 2.720 178.861 176.117 0.040 0.000 1.091 230 I CA 0.847 62.206 61.300 0.098 0.000 1.368 230 I CB -0.408 37.658 38.000 0.110 0.000 1.058 230 I HN 0.318 nan 8.210 nan 0.000 0.410 231 A N 1.205 124.040 122.820 0.025 0.000 1.948 231 A HA -0.202 4.151 4.320 0.055 0.000 0.220 231 A C 2.289 179.884 177.584 0.018 0.000 1.177 231 A CA 1.736 53.790 52.037 0.028 0.000 0.636 231 A CB -0.837 18.176 19.000 0.021 0.000 0.815 231 A HN 0.422 nan 8.150 nan 0.000 0.449 232 I N -1.159 119.406 120.570 -0.007 0.000 2.233 232 I HA -0.159 4.044 4.170 0.055 0.000 0.243 232 I C 2.608 178.702 176.117 -0.038 0.000 1.093 232 I CA 1.302 62.586 61.300 -0.027 0.000 1.380 232 I CB -0.364 37.603 38.000 -0.054 0.000 1.067 232 I HN 0.350 nan 8.210 nan 0.000 0.413 233 E N 1.613 121.785 120.200 -0.046 0.000 2.085 233 E HA -0.205 4.178 4.350 0.055 0.000 0.194 233 E C 2.044 178.630 176.600 -0.023 0.000 0.994 233 E CA 1.199 57.566 56.400 -0.054 0.000 0.801 233 E CB 0.042 29.712 29.700 -0.050 0.000 0.743 233 E HN 0.346 nan 8.360 nan 0.000 0.453 234 R N 0.322 120.822 120.500 -0.000 0.000 2.323 234 R HA 0.068 4.442 4.340 0.055 0.000 0.198 234 R C 0.289 176.596 176.300 0.012 0.000 0.988 234 R CA 0.172 56.278 56.100 0.011 0.000 1.041 234 R CB -0.178 30.139 30.300 0.027 0.000 0.926 234 R HN 0.213 nan 8.270 nan 0.000 0.476 235 R N -1.000 119.502 120.500 0.002 0.000 3.423 235 R HA -0.130 4.243 4.340 0.055 0.000 0.271 235 R C -0.724 175.584 176.300 0.014 0.000 1.093 235 R CA 0.572 56.672 56.100 -0.000 0.000 0.730 235 R CB -3.024 27.268 30.300 -0.013 0.000 1.190 235 R HN 0.137 nan 8.270 nan 0.000 0.437 236 C N 1.017 120.337 119.300 0.034 0.000 2.203 236 C HA 0.153 4.646 4.460 0.055 0.000 0.413 236 C C 2.024 177.010 174.990 -0.007 0.000 1.054 236 C CA -0.659 58.388 59.018 0.049 0.000 1.496 236 C CB 0.125 27.980 27.740 0.192 0.000 1.573 236 C HN 0.480 nan 8.230 nan 0.000 0.498 237 K N 1.225 121.601 120.400 -0.041 0.000 2.063 237 K HA -0.204 4.149 4.320 0.055 0.000 0.208 237 K C 2.177 178.676 176.600 -0.168 0.000 1.048 237 K CA 1.414 57.648 56.287 -0.087 0.000 0.928 237 K CB -0.233 32.229 32.500 -0.062 0.000 0.713 237 K HN 0.837 nan 8.250 nan 0.000 0.442 238 H N -0.883 118.025 119.070 -0.270 0.000 2.353 238 H HA -0.173 4.413 4.556 0.050 0.000 0.300 238 H C 1.514 176.659 175.328 -0.305 0.000 1.090 238 H CA 1.961 57.797 56.048 -0.353 0.000 1.327 238 H CB 0.083 29.569 29.762 -0.461 0.000 1.383 238 H HN 0.256 nan 8.280 nan 0.000 0.508 239 Y N 0.323 120.466 120.300 -0.262 0.000 2.263 239 Y HA -0.127 4.454 4.550 0.052 0.000 0.292 239 Y C 2.969 178.729 175.900 -0.233 0.000 1.130 239 Y CA 0.723 58.659 58.100 -0.274 0.000 1.179 239 Y CB -0.706 37.679 38.460 -0.126 0.000 0.998 239 Y HN 0.006 nan 8.280 nan 0.000 0.532 240 V N 0.403 120.286 119.914 -0.052 0.000 2.282 240 V HA -0.342 3.811 4.120 0.055 0.000 0.249 240 V C 2.096 178.095 176.094 -0.158 0.000 1.057 240 V CA 2.299 64.549 62.300 -0.083 0.000 1.032 240 V CB -0.594 31.186 31.823 -0.073 0.000 0.645 240 V HN 0.431 nan 8.190 nan 0.000 0.447 241 E N -0.299 119.666 120.200 -0.391 0.000 2.031 241 E HA -0.202 4.181 4.350 0.055 0.000 0.193 241 E C 2.328 178.804 176.600 -0.207 0.000 0.994 241 E CA 1.301 57.394 56.400 -0.512 0.000 0.800 241 E CB -0.254 29.016 29.700 -0.717 0.000 0.752 241 E HN 0.457 nan 8.360 nan 0.000 0.447 242 L N 0.847 121.912 121.223 -0.263 0.000 1.997 242 L HA -0.275 4.098 4.340 0.055 0.000 0.216 242 L C 2.533 179.345 176.870 -0.097 0.000 1.074 242 L CA 1.328 56.064 54.840 -0.174 0.000 0.763 242 L CB -0.367 41.589 42.059 -0.172 0.000 0.890 242 L HN 0.240 nan 8.230 nan 0.000 0.434 243 L N -1.400 119.778 121.223 -0.075 0.000 2.017 243 L HA -0.215 4.159 4.340 0.055 0.000 0.208 243 L C 2.473 179.316 176.870 -0.045 0.000 1.073 243 L CA 0.931 55.740 54.840 -0.052 0.000 0.745 243 L CB -0.535 41.495 42.059 -0.048 0.000 0.894 243 L HN 0.088 nan 8.230 nan 0.000 0.432 244 V N -0.182 119.727 119.914 -0.008 0.000 2.343 244 V HA -0.290 3.863 4.120 0.055 0.000 0.247 244 V C 2.320 178.346 176.094 -0.114 0.000 1.051 244 V CA 1.837 64.153 62.300 0.027 0.000 1.036 244 V CB -0.541 31.397 31.823 0.193 0.000 0.654 244 V HN 0.443 nan 8.190 nan 0.000 0.451 245 E N -0.173 119.926 120.200 -0.169 0.000 2.160 245 E HA -0.209 4.174 4.350 0.055 0.000 0.195 245 E C 1.826 178.089 176.600 -0.562 0.000 0.991 245 E CA 1.052 57.187 56.400 -0.442 0.000 0.810 245 E CB -0.057 29.536 29.700 -0.178 0.000 0.742 245 E HN 0.543 nan 8.360 nan 0.000 0.466 246 K N -1.107 119.143 120.400 -0.250 0.000 2.410 246 K HA 0.154 4.508 4.320 0.055 0.000 0.200 246 K C 0.360 176.934 176.600 -0.044 0.000 1.023 246 K CA 0.393 56.607 56.287 -0.122 0.000 1.149 246 K CB 1.291 33.765 32.500 -0.044 0.000 0.859 246 K HN 0.179 nan 8.250 nan 0.000 0.514 247 G N 0.945 109.716 108.800 -0.048 0.000 2.145 247 G HA2 -0.212 3.781 3.960 0.055 0.000 0.176 247 G HA3 -0.212 3.781 3.960 0.055 0.000 0.176 247 G C 0.104 175.026 174.900 0.037 0.000 1.013 247 G CA -0.282 44.859 45.100 0.069 0.000 0.689 247 G HN 0.379 nan 8.290 nan 0.000 0.506 248 A N 0.185 123.005 122.820 0.001 0.000 2.565 248 A HA 0.410 4.763 4.320 0.055 0.000 0.237 248 A C 0.651 178.223 177.584 -0.020 0.000 1.053 248 A CA 0.922 52.948 52.037 -0.019 0.000 0.755 248 A CB 0.271 19.246 19.000 -0.041 0.000 0.980 248 A HN 0.705 nan 8.150 nan 0.000 0.506 249 D N 2.201 122.583 120.400 -0.029 0.000 2.346 249 D HA 0.170 4.843 4.640 0.055 0.000 0.260 249 D C 1.264 177.494 176.300 -0.117 0.000 1.252 249 D CA 0.368 54.343 54.000 -0.042 0.000 0.895 249 D CB 0.646 41.444 40.800 -0.005 0.000 1.097 249 D HN 0.419 nan 8.370 nan 0.000 0.489 250 V N 2.439 122.229 119.914 -0.207 0.000 3.380 250 V HA 0.008 4.161 4.120 0.055 0.000 0.268 250 V C 0.796 176.622 176.094 -0.447 0.000 1.168 250 V CA 0.914 63.010 62.300 -0.341 0.000 1.156 250 V CB -0.636 30.946 31.823 -0.402 0.000 0.785 250 V HN 0.540 nan 8.190 nan 0.000 0.487 251 H N 0.647 119.703 119.070 -0.023 0.000 2.512 251 H HA 0.645 5.236 4.556 0.058 0.000 0.276 251 H C 1.018 176.348 175.328 0.004 0.000 1.126 251 H CA -0.015 56.029 56.048 -0.008 0.000 1.060 251 H CB 0.352 30.115 29.762 0.001 0.000 1.646 251 H HN 0.553 nan 8.280 nan 0.000 0.571 252 A N 1.363 124.211 122.820 0.048 0.000 2.511 252 A HA 0.170 4.524 4.320 0.055 0.000 0.242 252 A C 0.315 178.016 177.584 0.196 0.000 1.069 252 A CA 0.008 52.099 52.037 0.089 0.000 0.763 252 A CB 0.314 19.342 19.000 0.046 0.000 1.001 252 A HN 0.395 nan 8.150 nan 0.000 0.498 253 Q N 0.880 120.773 119.800 0.155 0.000 2.325 253 Q HA 0.519 4.892 4.340 0.055 0.000 0.262 253 Q C -0.318 175.683 176.000 0.001 0.000 0.968 253 Q CA -0.390 55.475 55.803 0.103 0.000 0.877 253 Q CB 1.933 30.695 28.738 0.040 0.000 1.253 253 Q HN 0.829 nan 8.270 nan 0.000 0.448 254 A N 3.942 126.668 122.820 -0.156 0.000 2.391 254 A HA 0.362 4.716 4.320 0.055 0.000 0.316 254 A C -0.406 177.042 177.584 -0.227 0.000 1.381 254 A CA -0.462 51.351 52.037 -0.373 0.000 0.998 254 A CB 0.105 18.594 19.000 -0.852 0.000 1.147 254 A HN 0.692 nan 8.150 nan 0.000 0.545 255 R N 1.959 122.388 120.500 -0.119 0.000 2.297 255 R HA 0.444 4.818 4.340 0.055 0.000 0.308 255 R C 0.845 177.048 176.300 -0.162 0.000 1.029 255 R CA 0.064 56.097 56.100 -0.111 0.000 0.929 255 R CB 1.408 31.658 30.300 -0.083 0.000 1.046 255 R HN 0.754 nan 8.270 nan 0.000 0.461 256 G N 2.498 111.038 108.800 -0.432 0.000 2.432 256 G HA2 0.078 4.071 3.960 0.055 0.000 0.239 256 G HA3 0.078 4.071 3.960 0.055 0.000 0.239 256 G C -0.317 174.289 174.900 -0.491 0.000 1.291 256 G CA -0.468 43.972 45.100 -1.100 0.000 0.863 256 G HN 0.477 nan 8.290 nan 0.000 0.560 257 R N 0.382 120.670 120.500 -0.354 0.000 2.589 257 R HA 0.551 4.924 4.340 0.055 0.000 0.293 257 R C -0.696 175.574 176.300 -0.050 0.000 0.963 257 R CA -0.525 55.430 56.100 -0.242 0.000 0.905 257 R CB 1.663 31.784 30.300 -0.299 0.000 1.144 257 R HN 0.614 nan 8.270 nan 0.000 0.459 258 F N -1.014 118.717 119.950 -0.365 0.000 2.620 258 F HA 0.599 5.159 4.527 0.055 0.000 0.320 258 F C -0.473 174.981 175.800 -0.576 0.000 1.069 258 F CA -0.977 56.865 58.000 -0.262 0.000 0.953 258 F CB 1.004 39.997 39.000 -0.012 0.000 1.322 258 F HN 0.338 nan 8.300 nan 0.000 0.479 259 F N -1.183 118.853 119.950 0.144 0.000 2.815 259 F HA 0.246 4.806 4.527 0.055 0.000 0.328 259 F C 0.743 176.595 175.800 0.087 0.000 0.982 259 F CA -0.218 57.798 58.000 0.027 0.000 1.154 259 F CB 0.044 39.048 39.000 0.006 0.000 0.980 259 F HN 0.301 nan 8.300 nan 0.000 0.603 260 Q N 2.612 122.606 119.800 0.322 0.000 2.417 260 Q HA 0.148 4.521 4.340 0.055 0.000 0.241 260 Q C -1.438 174.695 176.000 0.223 0.000 1.008 260 Q CA -1.462 54.472 55.803 0.218 0.000 0.901 260 Q CB 0.069 28.906 28.738 0.165 0.000 1.259 260 Q HN -0.013 nan 8.270 nan 0.000 0.489 261 P HA -0.233 nan 4.420 nan 0.000 0.218 261 P C -0.464 176.930 177.300 0.156 0.000 1.165 261 P CA 1.998 65.170 63.100 0.120 0.000 0.922 261 P CB 0.138 31.880 31.700 0.071 0.000 0.794 262 K N -1.901 118.559 120.400 0.101 0.000 2.318 262 K HA 0.498 4.851 4.320 0.055 0.000 0.249 262 K C -0.240 176.312 176.600 -0.080 0.000 0.942 262 K CA -0.545 55.754 56.287 0.021 0.000 0.808 262 K CB 2.028 34.505 32.500 -0.039 0.000 1.189 262 K HN -0.181 nan 8.250 nan 0.000 0.428 263 D N 0.187 120.327 120.400 -0.434 0.000 2.139 263 D HA -0.192 4.481 4.640 0.055 0.000 0.166 263 D C 0.642 176.733 176.300 -0.349 0.000 1.145 263 D CA 1.947 55.666 54.000 -0.468 0.000 1.097 263 D CB -0.829 39.836 40.800 -0.226 0.000 1.164 263 D HN 0.875 nan 8.370 nan 0.000 0.513 264 E N 0.701 120.808 120.200 -0.155 0.000 2.516 264 E HA 0.366 4.749 4.350 0.055 0.000 0.199 264 E C 1.548 178.105 176.600 -0.071 0.000 1.069 264 E CA 0.919 57.293 56.400 -0.044 0.000 0.876 264 E CB -0.243 29.499 29.700 0.070 0.000 0.843 264 E HN 0.633 nan 8.360 nan 0.000 0.530 265 G N 0.171 108.877 108.800 -0.158 0.000 2.527 265 G HA2 -0.137 3.856 3.960 0.055 0.000 0.268 265 G HA3 -0.137 3.856 3.960 0.055 0.000 0.268 265 G C 1.012 175.794 174.900 -0.196 0.000 1.175 265 G CA 0.582 45.440 45.100 -0.403 0.000 0.962 265 G HN 1.257 nan 8.290 nan 0.000 0.560 266 G N -2.872 105.847 108.800 -0.135 0.000 2.308 266 G HA2 0.057 4.050 3.960 0.055 0.000 0.221 266 G HA3 0.057 4.050 3.960 0.055 0.000 0.221 266 G C 0.587 175.619 174.900 0.221 0.000 1.032 266 G CA 1.227 46.410 45.100 0.140 0.000 0.623 266 G HN 2.344 nan 8.290 nan 0.000 0.506 267 Y N -0.263 120.139 120.300 0.169 0.000 2.320 267 Y HA 0.734 5.317 4.550 0.056 0.000 0.324 267 Y C 0.277 176.284 175.900 0.178 0.000 1.190 267 Y CA -2.483 55.623 58.100 0.010 0.000 1.215 267 Y CB 0.633 38.914 38.460 -0.300 0.000 1.221 267 Y HN 0.236 nan 8.280 nan 0.000 0.486 268 F N 5.114 125.204 119.950 0.233 0.000 2.506 268 F HA 0.123 4.683 4.527 0.055 0.000 0.369 268 F C -0.648 175.489 175.800 0.562 0.000 1.114 268 F CA -1.184 57.019 58.000 0.338 0.000 1.121 268 F CB -0.619 38.584 39.000 0.339 0.000 1.104 268 F HN 0.589 nan 8.300 nan 0.000 0.564 269 Y N 8.860 129.142 120.300 -0.030 0.000 2.393 269 Y HA 0.289 4.873 4.550 0.057 0.000 0.338 269 Y C -0.298 175.275 175.900 -0.544 0.000 1.029 269 Y CA -1.003 56.994 58.100 -0.172 0.000 1.239 269 Y CB 0.254 38.692 38.460 -0.037 0.000 1.170 269 Y HN 0.547 nan 8.280 nan 0.000 0.515 270 F N 2.529 121.823 119.950 -1.093 0.000 2.817 270 F HA 0.526 5.087 4.527 0.055 0.000 0.319 270 F C 0.926 176.278 175.800 -0.746 0.000 1.136 270 F CA -0.471 56.989 58.000 -0.899 0.000 1.177 270 F CB 0.402 38.971 39.000 -0.718 0.000 1.088 270 F HN 0.628 nan 8.300 nan 0.000 0.520 271 G N 0.561 108.491 108.800 -1.449 0.000 2.141 271 G HA2 -0.279 3.714 3.960 0.055 0.000 0.231 271 G HA3 -0.279 3.714 3.960 0.055 0.000 0.231 271 G C 0.390 175.071 174.900 -0.365 0.000 0.984 271 G CA 0.287 44.986 45.100 -0.668 0.000 0.660 271 G HN 0.468 nan 8.290 nan 0.000 0.525 272 E N -2.236 117.568 120.200 -0.659 0.000 5.235 272 E HA -0.292 4.091 4.350 0.055 0.000 0.181 272 E C 0.993 177.674 176.600 0.135 0.000 1.139 272 E CA 1.798 58.003 56.400 -0.326 0.000 1.955 272 E CB -1.025 28.596 29.700 -0.133 0.000 1.828 272 E HN 0.660 nan 8.360 nan 0.000 0.385 273 L N 0.571 121.899 121.223 0.176 0.000 2.399 273 L HA 0.196 4.569 4.340 0.055 0.000 0.265 273 L C -1.591 175.417 176.870 0.230 0.000 1.089 273 L CA -1.746 53.225 54.840 0.220 0.000 0.802 273 L CB 0.359 42.508 42.059 0.150 0.000 1.180 273 L HN -0.181 nan 8.230 nan 0.000 0.454 274 P HA -0.180 nan 4.420 nan 0.000 0.216 274 P C 1.434 178.739 177.300 0.008 0.000 1.150 274 P CA 0.859 63.929 63.100 -0.050 0.000 0.837 274 P CB 0.244 31.837 31.700 -0.178 0.000 0.786 275 L N -0.952 120.293 121.223 0.036 0.000 2.072 275 L HA -0.059 4.315 4.340 0.055 0.000 0.205 275 L C 2.110 179.016 176.870 0.060 0.000 1.079 275 L CA 1.980 56.844 54.840 0.040 0.000 0.752 275 L CB -1.282 40.807 42.059 0.050 0.000 0.906 275 L HN -0.162 nan 8.230 nan 0.000 0.436 276 S N -0.309 115.448 115.700 0.094 0.000 2.368 276 S HA -0.150 4.354 4.470 0.055 0.000 0.225 276 S C 1.806 176.489 174.600 0.139 0.000 1.030 276 S CA 1.433 59.699 58.200 0.110 0.000 0.999 276 S CB -0.592 62.668 63.200 0.099 0.000 0.844 276 S HN 0.437 nan 8.310 nan 0.000 0.459 277 L N 2.257 123.567 121.223 0.144 0.000 1.989 277 L HA -0.088 4.285 4.340 0.055 0.000 0.211 277 L C 2.393 179.225 176.870 -0.063 0.000 1.071 277 L CA 2.127 56.894 54.840 -0.122 0.000 0.749 277 L CB -1.206 40.622 42.059 -0.385 0.000 0.890 277 L HN 0.257 nan 8.230 nan 0.000 0.431 278 A N -0.755 122.051 122.820 -0.024 0.000 1.940 278 A HA -0.118 4.236 4.320 0.055 0.000 0.219 278 A C 2.419 180.020 177.584 0.029 0.000 1.176 278 A CA 1.970 54.004 52.037 -0.005 0.000 0.631 278 A CB -1.124 17.881 19.000 0.009 0.000 0.814 278 A HN 0.621 nan 8.150 nan 0.000 0.446 279 A N -1.112 121.747 122.820 0.064 0.000 1.873 279 A HA -0.137 4.216 4.320 0.055 0.000 0.215 279 A C 2.250 179.963 177.584 0.214 0.000 1.186 279 A CA 1.616 53.723 52.037 0.116 0.000 0.616 279 A CB -1.178 17.883 19.000 0.102 0.000 0.823 279 A HN 0.602 nan 8.150 nan 0.000 0.442 280 C N -0.236 119.193 119.300 0.215 0.000 2.448 280 C HA 0.011 4.504 4.460 0.055 0.000 0.280 280 C C 2.577 177.766 174.990 0.332 0.000 1.398 280 C CA 1.354 60.582 59.018 0.349 0.000 1.774 280 C CB -1.274 26.650 27.740 0.306 0.000 1.888 280 C HN 0.761 nan 8.230 nan 0.000 0.519 281 T N -2.393 112.233 114.554 0.119 0.000 3.163 281 T HA 0.122 4.505 4.350 0.055 0.000 0.252 281 T C 0.447 175.006 174.700 -0.235 0.000 1.056 281 T CA 0.232 62.309 62.100 -0.037 0.000 0.947 281 T CB -0.811 68.035 68.868 -0.035 0.000 1.016 281 T HN 0.684 nan 8.240 nan 0.000 0.554 282 N N 1.276 119.807 118.700 -0.282 0.000 2.780 282 N HA -0.161 4.612 4.740 0.055 0.000 0.247 282 N C -0.878 174.513 175.510 -0.197 0.000 1.076 282 N CA 0.137 52.940 53.050 -0.412 0.000 0.688 282 N CB -0.672 37.256 38.487 -0.930 0.000 0.957 282 N HN 0.668 nan 8.380 nan 0.000 0.551 283 Q N -0.314 119.432 119.800 -0.090 0.000 2.788 283 Q HA 0.197 4.570 4.340 0.055 0.000 0.285 283 Q C -1.713 174.275 176.000 -0.020 0.000 1.063 283 Q CA -1.634 54.133 55.803 -0.059 0.000 0.958 283 Q CB 1.264 29.985 28.738 -0.028 0.000 1.211 283 Q HN 0.352 nan 8.270 nan 0.000 0.478 284 P HA -0.238 nan 4.420 nan 0.000 0.216 284 P C 0.750 178.176 177.300 0.210 0.000 1.150 284 P CA 1.515 64.632 63.100 0.028 0.000 0.843 284 P CB 0.263 31.935 31.700 -0.047 0.000 0.787 285 H N -0.227 118.953 119.070 0.184 0.000 2.389 285 H HA -0.049 4.541 4.556 0.056 0.000 0.299 285 H C 2.136 177.574 175.328 0.185 0.000 1.081 285 H CA 1.296 57.446 56.048 0.170 0.000 1.345 285 H CB -0.899 28.902 29.762 0.065 0.000 1.393 285 H HN 0.249 nan 8.280 nan 0.000 0.520 286 I N -0.543 120.166 120.570 0.232 0.000 2.500 286 I HA -0.088 4.116 4.170 0.055 0.000 0.252 286 I C 2.055 178.271 176.117 0.166 0.000 1.142 286 I CA 0.760 62.174 61.300 0.189 0.000 1.451 286 I CB -0.561 37.500 38.000 0.102 0.000 1.093 286 I HN -0.132 nan 8.210 nan 0.000 0.430 287 V N 1.507 121.482 119.914 0.102 0.000 2.332 287 V HA -0.332 3.822 4.120 0.055 0.000 0.248 287 V C 2.527 178.607 176.094 -0.023 0.000 1.055 287 V CA 2.632 64.936 62.300 0.008 0.000 1.038 287 V CB -1.231 30.553 31.823 -0.065 0.000 0.651 287 V HN 0.559 nan 8.190 nan 0.000 0.450 288 H N -1.854 117.275 119.070 0.100 0.000 2.270 288 H HA -0.207 4.381 4.556 0.053 0.000 0.299 288 H C 2.103 177.482 175.328 0.084 0.000 1.077 288 H CA 2.572 58.677 56.048 0.095 0.000 1.294 288 H CB -0.419 29.423 29.762 0.133 0.000 1.371 288 H HN 0.488 nan 8.280 nan 0.000 0.491 289 Y N 1.088 121.486 120.300 0.163 0.000 2.114 289 Y HA -0.280 4.292 4.550 0.037 0.000 0.282 289 Y C 2.144 178.074 175.900 0.049 0.000 1.165 289 Y CA 1.557 59.709 58.100 0.086 0.000 1.148 289 Y CB -0.540 37.956 38.460 0.060 0.000 0.972 289 Y HN 0.123 nan 8.280 nan 0.000 0.504 290 L N -0.626 120.587 121.223 -0.016 0.000 2.093 290 L HA -0.183 4.190 4.340 0.055 0.000 0.208 290 L C 2.487 179.279 176.870 -0.130 0.000 1.085 290 L CA 1.937 56.722 54.840 -0.093 0.000 0.755 290 L CB -0.812 41.256 42.059 0.016 0.000 0.904 290 L HN 0.432 nan 8.230 nan 0.000 0.435 291 T N -4.667 109.838 114.554 -0.081 0.000 3.067 291 T HA -0.002 4.381 4.350 0.055 0.000 0.257 291 T C 1.381 176.038 174.700 -0.071 0.000 1.105 291 T CA 0.451 62.517 62.100 -0.057 0.000 1.104 291 T CB 0.134 68.978 68.868 -0.041 0.000 0.925 291 T HN 0.350 nan 8.240 nan 0.000 0.498 292 E N 1.169 121.310 120.200 -0.098 0.000 2.465 292 E HA 0.161 4.544 4.350 0.055 0.000 0.209 292 E C 0.262 176.783 176.600 -0.132 0.000 0.951 292 E CA -0.351 56.006 56.400 -0.071 0.000 0.997 292 E CB 0.197 29.906 29.700 0.014 0.000 1.025 292 E HN 0.778 nan 8.360 nan 0.000 0.500 293 N N -0.185 118.331 118.700 -0.307 0.000 2.344 293 N HA -0.030 4.743 4.740 0.055 0.000 0.236 293 N C 1.025 176.449 175.510 -0.143 0.000 1.279 293 N CA 0.618 53.463 53.050 -0.342 0.000 0.882 293 N CB 0.657 38.640 38.487 -0.841 0.000 1.110 293 N HN -0.045 nan 8.380 nan 0.000 0.436 294 G N -1.428 107.343 108.800 -0.048 0.000 2.920 294 G HA2 -0.173 3.820 3.960 0.055 0.000 0.208 294 G HA3 -0.173 3.820 3.960 0.055 0.000 0.208 294 G C 0.910 175.825 174.900 0.024 0.000 1.159 294 G CA 0.148 45.246 45.100 -0.003 0.000 0.784 294 G HN 0.839 nan 8.290 nan 0.000 0.535 295 H N -0.371 118.669 119.070 -0.050 0.000 2.460 295 H HA 0.227 4.798 4.556 0.025 0.000 0.297 295 H C -0.129 175.179 175.328 -0.034 0.000 1.023 295 H CA 1.023 57.058 56.048 -0.022 0.000 1.321 295 H CB 0.826 30.595 29.762 0.010 0.000 1.455 295 H HN 0.143 nan 8.280 nan 0.000 0.539 296 K N 0.906 121.325 120.400 0.031 0.000 2.560 296 K HA 0.139 4.493 4.320 0.055 0.000 0.276 296 K C -1.810 174.760 176.600 -0.051 0.000 1.025 296 K CA -0.120 56.162 56.287 -0.008 0.000 0.974 296 K CB 1.082 33.623 32.500 0.069 0.000 1.347 296 K HN 0.128 nan 8.250 nan 0.000 0.447 297 Q N 2.202 121.970 119.800 -0.054 0.000 2.245 297 Q HA 0.741 5.114 4.340 0.055 0.000 0.256 297 Q C -0.457 175.517 176.000 -0.043 0.000 0.942 297 Q CA -1.093 54.670 55.803 -0.066 0.000 0.896 297 Q CB 1.910 30.625 28.738 -0.038 0.000 1.272 297 Q HN 0.695 nan 8.270 nan 0.000 0.442 298 A N 1.942 124.717 122.820 -0.076 0.000 2.440 298 A HA 0.088 4.441 4.320 0.055 0.000 0.251 298 A C -0.408 177.270 177.584 0.157 0.000 1.089 298 A CA -0.252 51.769 52.037 -0.026 0.000 0.779 298 A CB 0.245 19.211 19.000 -0.057 0.000 1.022 298 A HN 0.678 nan 8.150 nan 0.000 0.492 299 D N 2.267 122.884 120.400 0.361 0.000 2.313 299 D HA 0.287 4.960 4.640 0.055 0.000 0.239 299 D C 0.996 177.380 176.300 0.140 0.000 1.142 299 D CA -0.276 53.850 54.000 0.210 0.000 0.847 299 D CB 0.556 41.421 40.800 0.108 0.000 1.082 299 D HN 0.378 nan 8.370 nan 0.000 0.480 300 L N 3.421 124.718 121.223 0.124 0.000 2.089 300 L HA -0.193 4.180 4.340 0.055 0.000 0.213 300 L C 2.183 179.071 176.870 0.029 0.000 1.079 300 L CA 1.397 56.285 54.840 0.079 0.000 0.758 300 L CB -0.147 41.981 42.059 0.116 0.000 0.891 300 L HN 0.395 nan 8.230 nan 0.000 0.433 301 R N -0.975 119.517 120.500 -0.013 0.000 2.310 301 R HA 0.028 4.402 4.340 0.055 0.000 0.202 301 R C 0.683 176.944 176.300 -0.064 0.000 0.933 301 R CA -0.311 55.748 56.100 -0.069 0.000 1.054 301 R CB -0.085 30.108 30.300 -0.179 0.000 0.985 301 R HN 0.068 nan 8.270 nan 0.000 0.489 302 R N 1.848 122.316 120.500 -0.053 0.000 2.590 302 R HA 0.015 4.388 4.340 0.055 0.000 0.274 302 R C -0.600 175.683 176.300 -0.029 0.000 1.061 302 R CA 0.726 56.775 56.100 -0.086 0.000 1.081 302 R CB 0.433 30.669 30.300 -0.107 0.000 0.984 302 R HN 0.050 nan 8.270 nan 0.000 0.448 303 Q N 1.966 121.742 119.800 -0.040 0.000 2.342 303 Q HA 0.233 4.607 4.340 0.055 0.000 0.267 303 Q C -0.782 175.211 176.000 -0.012 0.000 1.038 303 Q CA -1.024 54.773 55.803 -0.011 0.000 0.832 303 Q CB 2.015 30.739 28.738 -0.024 0.000 1.323 303 Q HN 0.772 nan 8.270 nan 0.000 0.448 304 D N -0.249 120.157 120.400 0.010 0.000 2.507 304 D HA 0.028 4.701 4.640 0.055 0.000 0.280 304 D C 0.877 177.180 176.300 0.005 0.000 1.219 304 D CA -0.226 53.784 54.000 0.018 0.000 1.085 304 D CB 0.200 41.025 40.800 0.042 0.000 1.134 304 D HN 0.472 nan 8.370 nan 0.000 0.583 305 S N -1.096 114.611 115.700 0.012 0.000 2.469 305 S HA -0.139 4.365 4.470 0.055 0.000 0.238 305 S C 1.554 176.142 174.600 -0.019 0.000 0.998 305 S CA 0.541 58.739 58.200 -0.004 0.000 0.957 305 S CB -0.389 62.810 63.200 -0.001 0.000 0.764 305 S HN 0.471 nan 8.310 nan 0.000 0.514 306 R N 0.518 121.008 120.500 -0.017 0.000 2.317 306 R HA 0.320 4.694 4.340 0.055 0.000 0.208 306 R C 1.459 177.705 176.300 -0.091 0.000 0.914 306 R CA 0.456 56.519 56.100 -0.062 0.000 1.060 306 R CB -0.090 30.159 30.300 -0.086 0.000 1.015 306 R HN 0.543 nan 8.270 nan 0.000 0.498 307 G N 1.003 109.760 108.800 -0.072 0.000 2.143 307 G HA2 -0.265 3.728 3.960 0.055 0.000 0.248 307 G HA3 -0.265 3.728 3.960 0.055 0.000 0.248 307 G C -0.548 174.251 174.900 -0.169 0.000 0.991 307 G CA -0.202 44.838 45.100 -0.099 0.000 0.689 307 G HN 0.247 nan 8.290 nan 0.000 0.522 308 N N 1.223 119.851 118.700 -0.120 0.000 2.434 308 N HA 0.522 5.295 4.740 0.055 0.000 0.272 308 N C 0.884 176.460 175.510 0.111 0.000 1.040 308 N CA 0.573 53.566 53.050 -0.095 0.000 0.956 308 N CB 1.383 39.916 38.487 0.076 0.000 1.108 308 N HN 0.563 nan 8.380 nan 0.000 0.481 309 T N -2.161 112.574 114.554 0.302 0.000 2.770 309 T HA 0.127 4.510 4.350 0.055 0.000 0.281 309 T C 1.460 176.242 174.700 0.137 0.000 0.981 309 T CA -0.681 61.529 62.100 0.183 0.000 0.955 309 T CB 0.622 69.579 68.868 0.147 0.000 1.060 309 T HN 0.106 nan 8.240 nan 0.000 0.531 310 V N 0.800 120.749 119.914 0.058 0.000 2.453 310 V HA -0.107 4.047 4.120 0.055 0.000 0.252 310 V C 2.313 178.414 176.094 0.011 0.000 1.068 310 V CA 1.804 64.126 62.300 0.037 0.000 1.070 310 V CB -1.061 30.770 31.823 0.014 0.000 0.664 310 V HN 0.784 nan 8.190 nan 0.000 0.461 311 L N -1.023 120.151 121.223 -0.083 0.000 2.109 311 L HA -0.105 4.268 4.340 0.055 0.000 0.207 311 L C 2.604 179.470 176.870 -0.007 0.000 1.086 311 L CA 1.568 56.287 54.840 -0.201 0.000 0.760 311 L CB -1.014 40.730 42.059 -0.524 0.000 0.910 311 L HN 0.425 nan 8.230 nan 0.000 0.437 312 H N 0.093 119.205 119.070 0.070 0.000 2.387 312 H HA -0.070 4.518 4.556 0.055 0.000 0.299 312 H C 2.338 177.754 175.328 0.146 0.000 1.090 312 H CA 1.405 57.524 56.048 0.118 0.000 1.332 312 H CB 0.039 29.862 29.762 0.102 0.000 1.386 312 H HN 0.357 nan 8.280 nan 0.000 0.516 313 A N 1.277 124.245 122.820 0.246 0.000 1.902 313 A HA -0.123 4.230 4.320 0.055 0.000 0.217 313 A C 2.671 180.351 177.584 0.159 0.000 1.181 313 A CA 1.053 53.189 52.037 0.165 0.000 0.623 313 A CB -0.865 18.166 19.000 0.051 0.000 0.818 313 A HN 0.252 nan 8.150 nan 0.000 0.443 314 L N -0.651 120.664 121.223 0.155 0.000 2.093 314 L HA -0.153 4.220 4.340 0.055 0.000 0.208 314 L C 2.524 179.475 176.870 0.135 0.000 1.085 314 L CA 0.940 55.869 54.840 0.148 0.000 0.755 314 L CB -0.484 41.675 42.059 0.166 0.000 0.904 314 L HN 0.249 nan 8.230 nan 0.000 0.435 315 V N 0.047 120.064 119.914 0.171 0.000 2.295 315 V HA -0.325 3.829 4.120 0.055 0.000 0.246 315 V C 2.791 178.972 176.094 0.145 0.000 1.049 315 V CA 1.817 64.206 62.300 0.147 0.000 1.024 315 V CB -0.999 30.927 31.823 0.172 0.000 0.648 315 V HN 0.497 nan 8.190 nan 0.000 0.447 316 A N 0.950 123.885 122.820 0.192 0.000 1.903 316 A HA -0.255 4.098 4.320 0.055 0.000 0.219 316 A C 2.112 179.820 177.584 0.206 0.000 1.191 316 A CA 2.507 54.674 52.037 0.217 0.000 0.638 316 A CB -0.721 18.497 19.000 0.363 0.000 0.823 316 A HN 0.781 nan 8.150 nan 0.000 0.451 317 I N -2.840 117.856 120.570 0.210 0.000 3.251 317 I HA 0.398 4.601 4.170 0.055 0.000 0.277 317 I C 1.131 177.339 176.117 0.151 0.000 1.268 317 I CA 0.252 61.703 61.300 0.252 0.000 1.449 317 I CB -0.370 37.842 38.000 0.353 0.000 1.083 317 I HN 0.194 nan 8.210 nan 0.000 0.464 318 A N 2.783 125.649 122.820 0.077 0.000 2.545 318 A HA 0.235 4.588 4.320 0.055 0.000 0.253 318 A C -0.199 177.409 177.584 0.039 0.000 1.074 318 A CA 0.234 52.278 52.037 0.011 0.000 0.760 318 A CB -0.566 18.432 19.000 -0.003 0.000 1.005 318 A HN 0.698 nan 8.150 nan 0.000 0.506 319 D N 1.081 121.496 120.400 0.025 0.000 2.592 319 D HA 0.284 4.957 4.640 0.055 0.000 0.259 319 D C -0.026 176.278 176.300 0.006 0.000 1.144 319 D CA -0.872 53.145 54.000 0.028 0.000 1.080 319 D CB 0.482 41.308 40.800 0.042 0.000 1.225 319 D HN 0.226 nan 8.370 nan 0.000 0.619 320 N N -0.865 117.840 118.700 0.008 0.000 2.320 320 N HA 0.089 4.862 4.740 0.055 0.000 0.237 320 N C -0.325 175.187 175.510 0.002 0.000 1.129 320 N CA 0.003 53.054 53.050 0.001 0.000 0.854 320 N CB 0.320 38.809 38.487 0.004 0.000 1.083 320 N HN 0.625 nan 8.380 nan 0.000 0.504 321 T N -2.318 112.240 114.554 0.006 0.000 2.910 321 T HA 0.187 4.570 4.350 0.055 0.000 0.293 321 T C 1.467 176.173 174.700 0.009 0.000 1.015 321 T CA -0.695 61.413 62.100 0.013 0.000 1.094 321 T CB 2.297 71.180 68.868 0.026 0.000 0.968 321 T HN 0.135 nan 8.240 nan 0.000 0.521 322 R N 1.084 121.592 120.500 0.013 0.000 2.113 322 R HA -0.228 4.145 4.340 0.055 0.000 0.244 322 R C 1.700 178.013 176.300 0.021 0.000 1.142 322 R CA 2.166 58.274 56.100 0.013 0.000 0.953 322 R CB -0.353 29.958 30.300 0.018 0.000 0.860 322 R HN 0.746 nan 8.270 nan 0.000 0.438 323 E N 0.294 120.521 120.200 0.046 0.000 2.112 323 E HA -0.083 4.300 4.350 0.055 0.000 0.190 323 E C 1.616 178.303 176.600 0.145 0.000 0.979 323 E CA 0.888 57.342 56.400 0.089 0.000 0.814 323 E CB -0.320 29.436 29.700 0.093 0.000 0.762 323 E HN 0.396 nan 8.360 nan 0.000 0.460 324 N N -0.441 118.315 118.700 0.094 0.000 2.120 324 N HA -0.131 4.642 4.740 0.055 0.000 0.188 324 N C 1.426 176.774 175.510 -0.270 0.000 1.024 324 N CA 1.797 54.836 53.050 -0.019 0.000 0.852 324 N CB 0.018 38.505 38.487 0.000 0.000 1.003 324 N HN 0.117 nan 8.380 nan 0.000 0.424 325 T N 1.462 115.931 114.554 -0.142 0.000 2.746 325 T HA -0.107 4.276 4.350 0.055 0.000 0.267 325 T C 1.871 176.462 174.700 -0.181 0.000 1.039 325 T CA 0.884 62.885 62.100 -0.165 0.000 1.142 325 T CB -0.118 68.699 68.868 -0.086 0.000 0.866 325 T HN 0.286 nan 8.240 nan 0.000 0.444 326 K N 0.428 120.777 120.400 -0.085 0.000 2.015 326 K HA -0.170 4.183 4.320 0.055 0.000 0.216 326 K C 2.188 178.777 176.600 -0.017 0.000 1.052 326 K CA 2.105 58.371 56.287 -0.034 0.000 0.937 326 K CB -0.353 32.172 32.500 0.043 0.000 0.719 326 K HN 0.564 nan 8.250 nan 0.000 0.446 327 F N -0.433 119.501 119.950 -0.026 0.000 2.234 327 F HA -0.051 4.509 4.527 0.056 0.000 0.296 327 F C 1.779 177.575 175.800 -0.007 0.000 1.089 327 F CA 0.316 58.308 58.000 -0.014 0.000 1.343 327 F CB -0.641 38.359 39.000 0.000 0.000 1.040 327 F HN -0.257 nan 8.300 nan 0.000 0.498 328 V N 1.060 120.459 119.914 -0.858 0.000 2.287 328 V HA -0.323 3.830 4.120 0.055 0.000 0.248 328 V C 2.547 178.522 176.094 -0.198 0.000 1.053 328 V CA 2.606 64.581 62.300 -0.542 0.000 1.027 328 V CB -1.210 30.298 31.823 -0.525 0.000 0.646 328 V HN 0.553 nan 8.190 nan 0.000 0.447 329 T N -0.471 113.908 114.554 -0.291 0.000 2.652 329 T HA -0.251 4.132 4.350 0.055 0.000 0.267 329 T C 1.939 176.508 174.700 -0.217 0.000 1.039 329 T CA 1.956 63.791 62.100 -0.442 0.000 1.153 329 T CB -0.237 68.216 68.868 -0.692 0.000 0.863 329 T HN 0.496 nan 8.240 nan 0.000 0.428 330 K N 0.196 120.541 120.400 -0.092 0.000 2.063 330 K HA -0.074 4.279 4.320 0.055 0.000 0.208 330 K C 2.240 178.892 176.600 0.086 0.000 1.048 330 K CA 1.433 57.737 56.287 0.028 0.000 0.928 330 K CB -0.222 32.318 32.500 0.067 0.000 0.713 330 K HN 0.207 nan 8.250 nan 0.000 0.442 331 M N -0.223 119.444 119.600 0.110 0.000 2.156 331 M HA -0.116 4.397 4.480 0.055 0.000 0.264 331 M C 1.915 178.292 176.300 0.128 0.000 1.067 331 M CA 1.390 56.768 55.300 0.129 0.000 1.131 331 M CB -0.354 32.362 32.600 0.194 0.000 1.368 331 M HN 0.128 nan 8.290 nan 0.000 0.416 332 Y N 1.117 121.418 120.300 0.002 0.000 2.081 332 Y HA -0.328 4.256 4.550 0.056 0.000 0.280 332 Y C 1.806 177.725 175.900 0.032 0.000 1.163 332 Y CA 2.527 60.632 58.100 0.009 0.000 1.135 332 Y CB -0.573 37.882 38.460 -0.007 0.000 0.970 332 Y HN 0.325 nan 8.280 nan 0.000 0.498 333 D N -0.019 120.585 120.400 0.340 0.000 2.117 333 D HA -0.209 4.464 4.640 0.055 0.000 0.197 333 D C 2.463 178.837 176.300 0.125 0.000 0.987 333 D CA 1.096 55.245 54.000 0.248 0.000 0.829 333 D CB -0.639 40.306 40.800 0.242 0.000 0.961 333 D HN 0.374 nan 8.370 nan 0.000 0.460 334 L N 0.364 121.645 121.223 0.097 0.000 1.990 334 L HA -0.222 4.152 4.340 0.055 0.000 0.213 334 L C 2.277 179.154 176.870 0.011 0.000 1.072 334 L CA 1.453 56.327 54.840 0.055 0.000 0.755 334 L CB -0.398 41.683 42.059 0.037 0.000 0.889 334 L HN 0.111 nan 8.230 nan 0.000 0.432 335 L N -0.945 120.269 121.223 -0.015 0.000 2.056 335 L HA -0.254 4.119 4.340 0.055 0.000 0.207 335 L C 2.543 179.386 176.870 -0.046 0.000 1.078 335 L CA 0.655 55.465 54.840 -0.050 0.000 0.749 335 L CB -0.430 41.581 42.059 -0.079 0.000 0.901 335 L HN 0.360 nan 8.230 nan 0.000 0.433 336 L N 0.079 121.267 121.223 -0.059 0.000 2.017 336 L HA -0.249 4.124 4.340 0.055 0.000 0.208 336 L C 2.498 179.377 176.870 0.016 0.000 1.073 336 L CA 1.968 56.783 54.840 -0.040 0.000 0.745 336 L CB -0.189 41.864 42.059 -0.010 0.000 0.894 336 L HN 0.236 nan 8.230 nan 0.000 0.432 337 I N 0.065 120.654 120.570 0.033 0.000 2.202 337 I HA -0.341 3.863 4.170 0.055 0.000 0.242 337 I C 2.649 178.781 176.117 0.025 0.000 1.091 337 I CA 1.336 62.660 61.300 0.039 0.000 1.368 337 I CB -0.317 37.715 38.000 0.052 0.000 1.058 337 I HN 0.276 nan 8.210 nan 0.000 0.410 338 K N 0.365 120.773 120.400 0.014 0.000 2.074 338 K HA -0.280 4.073 4.320 0.055 0.000 0.209 338 K C 2.371 178.969 176.600 -0.003 0.000 1.048 338 K CA 1.984 58.269 56.287 -0.003 0.000 0.926 338 K CB -0.347 32.142 32.500 -0.018 0.000 0.713 338 K HN 0.399 nan 8.250 nan 0.000 0.444 339 C N 0.354 119.677 119.300 0.038 0.000 2.429 339 C HA 0.011 4.505 4.460 0.055 0.000 0.277 339 C C 2.834 177.890 174.990 0.110 0.000 1.262 339 C CA 1.091 60.181 59.018 0.121 0.000 1.733 339 C CB -0.996 26.820 27.740 0.127 0.000 2.010 339 C HN 0.644 nan 8.230 nan 0.000 0.483 340 A N -0.257 122.601 122.820 0.064 0.000 1.972 340 A HA -0.184 4.169 4.320 0.055 0.000 0.219 340 A C 2.251 179.843 177.584 0.014 0.000 1.169 340 A CA 1.919 53.991 52.037 0.058 0.000 0.635 340 A CB -0.630 18.401 19.000 0.051 0.000 0.810 340 A HN 0.753 nan 8.150 nan 0.000 0.446 341 K N -0.743 119.645 120.400 -0.019 0.000 1.973 341 K HA -0.130 4.224 4.320 0.055 0.000 0.212 341 K C 1.809 178.318 176.600 -0.152 0.000 1.047 341 K CA 1.469 57.719 56.287 -0.061 0.000 0.937 341 K CB -0.321 32.148 32.500 -0.052 0.000 0.721 341 K HN 0.282 nan 8.250 nan 0.000 0.440 342 L N 0.214 121.270 121.223 -0.278 0.000 2.042 342 L HA -0.124 4.250 4.340 0.055 0.000 0.210 342 L C 0.656 177.027 176.870 -0.832 0.000 1.076 342 L CA 1.647 56.083 54.840 -0.674 0.000 0.749 342 L CB -0.525 40.934 42.059 -0.998 0.000 0.893 342 L HN 0.123 nan 8.230 nan 0.000 0.432 343 F N -1.255 118.694 119.950 -0.001 0.000 2.686 343 F HA 0.353 4.913 4.527 0.055 0.000 0.365 343 F C -1.675 174.126 175.800 0.003 0.000 1.196 343 F CA -2.076 55.924 58.000 -0.001 0.000 1.198 343 F CB 0.438 39.436 39.000 -0.003 0.000 1.454 343 F HN -0.097 nan 8.300 nan 0.000 0.539 344 P HA -0.130 nan 4.420 nan 0.000 0.225 344 P C 1.059 178.409 177.300 0.083 0.000 1.148 344 P CA 1.270 64.416 63.100 0.076 0.000 0.779 344 P CB 0.211 31.934 31.700 0.039 0.000 0.780 345 D N -1.631 118.830 120.400 0.101 0.000 2.347 345 D HA -0.032 4.641 4.640 0.055 0.000 0.213 345 D C 0.542 176.881 176.300 0.064 0.000 0.985 345 D CA 0.641 54.684 54.000 0.072 0.000 0.879 345 D CB -0.330 40.509 40.800 0.066 0.000 0.919 345 D HN 0.163 nan 8.370 nan 0.000 0.526 346 T N -0.829 113.778 114.554 0.088 0.000 2.807 346 T HA 0.261 4.644 4.350 0.055 0.000 0.279 346 T C -1.024 173.713 174.700 0.061 0.000 0.993 346 T CA -0.974 61.158 62.100 0.053 0.000 0.970 346 T CB 1.749 70.619 68.868 0.003 0.000 0.950 346 T HN 0.014 nan 8.240 nan 0.000 0.441 347 N N 4.372 123.093 118.700 0.035 0.000 2.485 347 N HA 0.232 5.006 4.740 0.055 0.000 0.243 347 N C 1.009 176.523 175.510 0.008 0.000 0.987 347 N CA -0.808 52.258 53.050 0.028 0.000 0.940 347 N CB 0.873 39.375 38.487 0.026 0.000 1.122 347 N HN 0.545 nan 8.380 nan 0.000 0.509 348 L N 4.131 125.352 121.223 -0.003 0.000 2.131 348 L HA -0.083 4.290 4.340 0.055 0.000 0.210 348 L C 1.731 178.562 176.870 -0.064 0.000 1.092 348 L CA 1.818 56.635 54.840 -0.037 0.000 0.759 348 L CB -0.311 41.713 42.059 -0.058 0.000 0.903 348 L HN 0.667 nan 8.230 nan 0.000 0.435 349 E N -0.820 119.349 120.200 -0.052 0.000 2.338 349 E HA -0.129 4.254 4.350 0.055 0.000 0.197 349 E C 1.921 178.516 176.600 -0.008 0.000 1.007 349 E CA 0.761 57.141 56.400 -0.033 0.000 0.849 349 E CB -0.069 29.656 29.700 0.041 0.000 0.774 349 E HN 0.646 nan 8.360 nan 0.000 0.506 350 A N 0.825 123.648 122.820 0.004 0.000 2.081 350 A HA 0.080 4.433 4.320 0.055 0.000 0.214 350 A C 1.135 178.741 177.584 0.036 0.000 1.158 350 A CA -0.078 51.972 52.037 0.021 0.000 0.724 350 A CB -0.019 18.992 19.000 0.019 0.000 0.826 350 A HN 0.058 nan 8.150 nan 0.000 0.463 351 L N 1.264 122.510 121.223 0.037 0.000 2.455 351 L HA 0.232 4.605 4.340 0.055 0.000 0.272 351 L C -0.496 176.485 176.870 0.186 0.000 1.174 351 L CA 0.025 54.910 54.840 0.075 0.000 0.869 351 L CB 0.416 42.509 42.059 0.057 0.000 1.130 351 L HN 0.230 nan 8.230 nan 0.000 0.474 352 L N 3.380 124.686 121.223 0.139 0.000 2.325 352 L HA 0.375 4.748 4.340 0.055 0.000 0.278 352 L C 0.168 177.051 176.870 0.021 0.000 1.023 352 L CA -0.900 54.021 54.840 0.135 0.000 0.811 352 L CB 1.566 43.663 42.059 0.064 0.000 1.249 352 L HN 0.683 nan 8.230 nan 0.000 0.431 353 N N 1.100 119.724 118.700 -0.128 0.000 2.418 353 N HA 0.058 4.831 4.740 0.055 0.000 0.283 353 N C 0.113 175.548 175.510 -0.125 0.000 1.267 353 N CA -0.550 52.337 53.050 -0.273 0.000 0.975 353 N CB 0.083 38.242 38.487 -0.547 0.000 1.167 353 N HN 0.494 nan 8.380 nan 0.000 0.581 354 N N -1.500 117.128 118.700 -0.120 0.000 2.571 354 N HA -0.044 4.729 4.740 0.055 0.000 0.189 354 N C -0.399 175.074 175.510 -0.062 0.000 1.154 354 N CA 0.241 53.246 53.050 -0.076 0.000 0.907 354 N CB 0.018 38.462 38.487 -0.072 0.000 0.977 354 N HN 0.475 nan 8.380 nan 0.000 0.449 355 D N -0.314 120.047 120.400 -0.065 0.000 2.339 355 D HA 0.092 4.765 4.640 0.055 0.000 0.217 355 D C 1.269 177.557 176.300 -0.019 0.000 1.050 355 D CA 0.183 54.158 54.000 -0.042 0.000 0.856 355 D CB 0.123 40.899 40.800 -0.041 0.000 0.922 355 D HN 0.266 nan 8.370 nan 0.000 0.518 356 G N 0.794 109.584 108.800 -0.016 0.000 2.147 356 G HA2 -0.277 3.716 3.960 0.055 0.000 0.244 356 G HA3 -0.277 3.716 3.960 0.055 0.000 0.244 356 G C 0.087 175.009 174.900 0.036 0.000 1.005 356 G CA 0.019 45.123 45.100 0.007 0.000 0.713 356 G HN 0.329 nan 8.290 nan 0.000 0.515 357 L N 1.277 122.533 121.223 0.056 0.000 2.329 357 L HA 0.645 5.019 4.340 0.055 0.000 0.279 357 L C 1.137 178.157 176.870 0.250 0.000 1.014 357 L CA -0.480 54.429 54.840 0.116 0.000 0.814 357 L CB 1.882 44.005 42.059 0.106 0.000 1.257 357 L HN 0.358 nan 8.230 nan 0.000 0.424 358 S N 1.819 117.641 115.700 0.204 0.000 2.645 358 S HA 0.374 4.877 4.470 0.055 0.000 0.266 358 S C -2.040 172.633 174.600 0.121 0.000 1.258 358 S CA -1.109 57.194 58.200 0.173 0.000 0.990 358 S CB 1.167 64.418 63.200 0.085 0.000 0.967 358 S HN 0.378 nan 8.310 nan 0.000 0.556 359 P HA -0.079 nan 4.420 nan 0.000 0.215 359 P C 1.762 179.129 177.300 0.112 0.000 1.157 359 P CA 0.464 63.527 63.100 -0.062 0.000 0.868 359 P CB -0.112 31.561 31.700 -0.045 0.000 0.788 360 L N -1.239 120.050 121.223 0.111 0.000 2.013 360 L HA -0.185 4.188 4.340 0.055 0.000 0.212 360 L C 2.137 179.150 176.870 0.240 0.000 1.073 360 L CA 2.244 57.168 54.840 0.140 0.000 0.753 360 L CB -1.211 40.879 42.059 0.052 0.000 0.890 360 L HN -0.095 nan 8.230 nan 0.000 0.432 361 M N -1.703 118.002 119.600 0.175 0.000 2.349 361 M HA -0.127 4.386 4.480 0.055 0.000 0.266 361 M C 2.213 178.585 176.300 0.120 0.000 1.076 361 M CA 1.409 56.801 55.300 0.154 0.000 1.126 361 M CB -0.932 31.736 32.600 0.113 0.000 1.392 361 M HN 0.475 nan 8.290 nan 0.000 0.440 362 M N 0.236 119.921 119.600 0.142 0.000 2.099 362 M HA -0.128 4.385 4.480 0.055 0.000 0.262 362 M C 2.201 178.561 176.300 0.100 0.000 1.067 362 M CA 1.862 57.238 55.300 0.126 0.000 1.124 362 M CB -0.198 32.522 32.600 0.200 0.000 1.353 362 M HN 0.211 nan 8.290 nan 0.000 0.410 363 A N 0.540 123.443 122.820 0.138 0.000 1.892 363 A HA -0.161 4.192 4.320 0.055 0.000 0.218 363 A C 2.308 179.904 177.584 0.019 0.000 1.188 363 A CA 2.258 54.371 52.037 0.128 0.000 0.631 363 A CB -1.283 17.851 19.000 0.222 0.000 0.822 363 A HN 0.680 nan 8.150 nan 0.000 0.447 364 A N -0.532 122.277 122.820 -0.020 0.000 1.877 364 A HA -0.189 4.164 4.320 0.055 0.000 0.216 364 A C 2.183 179.664 177.584 -0.172 0.000 1.186 364 A CA 2.037 53.887 52.037 -0.311 0.000 0.620 364 A CB -0.479 18.364 19.000 -0.262 0.000 0.822 364 A HN 0.540 nan 8.150 nan 0.000 0.443 365 K N -0.529 119.831 120.400 -0.067 0.000 2.097 365 K HA -0.121 4.233 4.320 0.055 0.000 0.205 365 K C 1.648 178.219 176.600 -0.048 0.000 1.050 365 K CA 1.768 58.024 56.287 -0.050 0.000 0.938 365 K CB -0.208 32.282 32.500 -0.016 0.000 0.718 365 K HN 0.626 nan 8.250 nan 0.000 0.442 366 T N -2.964 111.572 114.554 -0.031 0.000 3.144 366 T HA 0.203 4.587 4.350 0.055 0.000 0.249 366 T C 0.935 175.616 174.700 -0.031 0.000 1.089 366 T CA 0.302 62.389 62.100 -0.022 0.000 0.989 366 T CB 0.370 69.241 68.868 0.005 0.000 0.992 366 T HN 0.337 nan 8.240 nan 0.000 0.540 367 G N 2.229 110.990 108.800 -0.066 0.000 2.198 367 G HA2 -0.221 3.773 3.960 0.055 0.000 0.257 367 G HA3 -0.221 3.773 3.960 0.055 0.000 0.257 367 G C -0.023 174.849 174.900 -0.046 0.000 1.042 367 G CA -0.280 44.775 45.100 -0.076 0.000 0.791 367 G HN 0.506 nan 8.290 nan 0.000 0.502 368 K N 0.754 121.139 120.400 -0.025 0.000 2.222 368 K HA 0.407 4.760 4.320 0.055 0.000 0.243 368 K C 1.839 178.468 176.600 0.048 0.000 1.160 368 K CA -0.598 55.700 56.287 0.017 0.000 1.090 368 K CB -0.176 32.350 32.500 0.043 0.000 1.694 368 K HN 0.480 nan 8.250 nan 0.000 0.361 369 I N -0.577 120.009 120.570 0.027 0.000 2.179 369 I HA -0.244 3.959 4.170 0.055 0.000 0.242 369 I C 2.212 178.400 176.117 0.119 0.000 1.088 369 I CA 1.595 62.938 61.300 0.071 0.000 1.357 369 I CB -0.540 37.480 38.000 0.032 0.000 1.051 369 I HN 0.475 nan 8.210 nan 0.000 0.409 370 G N 1.525 110.359 108.800 0.056 0.000 2.446 370 G HA2 -0.288 3.706 3.960 0.055 0.000 0.217 370 G HA3 -0.288 3.706 3.960 0.055 0.000 0.217 370 G C 1.691 176.606 174.900 0.025 0.000 1.168 370 G CA 1.093 46.212 45.100 0.031 0.000 0.771 370 G HN 0.342 nan 8.290 nan 0.000 0.551 371 I N -0.545 120.027 120.570 0.003 0.000 2.353 371 I HA 0.075 4.278 4.170 0.055 0.000 0.248 371 I C 2.319 178.424 176.117 -0.020 0.000 1.119 371 I CA 0.539 61.805 61.300 -0.057 0.000 1.417 371 I CB -0.375 37.568 38.000 -0.096 0.000 1.078 371 I HN 0.180 nan 8.210 nan 0.000 0.421 372 F N 1.395 121.302 119.950 -0.072 0.000 2.065 372 F HA -0.304 4.256 4.527 0.055 0.000 0.298 372 F C 2.461 178.228 175.800 -0.056 0.000 1.112 372 F CA 2.149 60.113 58.000 -0.061 0.000 1.212 372 F CB -0.550 38.429 39.000 -0.035 0.000 0.975 372 F HN 0.170 nan 8.300 nan 0.000 0.476 373 Q N -1.165 118.656 119.800 0.036 0.000 2.167 373 Q HA -0.265 4.108 4.340 0.055 0.000 0.202 373 Q C 2.099 178.026 176.000 -0.121 0.000 0.970 373 Q CA 1.794 57.562 55.803 -0.058 0.000 0.855 373 Q CB -0.750 28.030 28.738 0.070 0.000 0.911 373 Q HN 0.652 nan 8.270 nan 0.000 0.438 374 H N 0.754 119.727 119.070 -0.162 0.000 2.389 374 H HA -0.030 4.559 4.556 0.055 0.000 0.299 374 H C 1.869 177.051 175.328 -0.243 0.000 1.081 374 H CA 1.340 57.281 56.048 -0.178 0.000 1.345 374 H CB 0.008 29.666 29.762 -0.173 0.000 1.393 374 H HN 0.115 nan 8.280 nan 0.000 0.520 375 I N -0.090 120.300 120.570 -0.299 0.000 2.202 375 I HA -0.224 3.979 4.170 0.055 0.000 0.242 375 I C 1.889 177.802 176.117 -0.341 0.000 1.091 375 I CA 0.493 61.584 61.300 -0.350 0.000 1.368 375 I CB -0.150 37.639 38.000 -0.351 0.000 1.058 375 I HN 0.312 nan 8.210 nan 0.000 0.410 376 I N 0.814 121.134 120.570 -0.417 0.000 2.118 376 I HA -0.311 3.892 4.170 0.055 0.000 0.241 376 I C 2.681 178.643 176.117 -0.258 0.000 1.070 376 I CA 1.750 62.832 61.300 -0.363 0.000 1.327 376 I CB -1.237 36.496 38.000 -0.445 0.000 1.034 376 I HN 0.270 nan 8.210 nan 0.000 0.405 377 R N -0.232 120.111 120.500 -0.262 0.000 2.091 377 R HA -0.168 4.205 4.340 0.055 0.000 0.238 377 R C 2.474 178.634 176.300 -0.235 0.000 1.136 377 R CA 1.122 57.090 56.100 -0.220 0.000 0.959 377 R CB -0.268 29.902 30.300 -0.215 0.000 0.856 377 R HN 0.291 nan 8.270 nan 0.000 0.437 378 R N 1.208 121.512 120.500 -0.327 0.000 2.075 378 R HA -0.128 4.245 4.340 0.055 0.000 0.232 378 R C 1.721 177.924 176.300 -0.162 0.000 1.126 378 R CA 1.517 57.461 56.100 -0.260 0.000 0.963 378 R CB -0.041 30.069 30.300 -0.317 0.000 0.858 378 R HN 0.309 nan 8.270 nan 0.000 0.435 379 E N 0.199 120.304 120.200 -0.158 0.000 2.085 379 E HA -0.201 4.182 4.350 0.055 0.000 0.194 379 E C 2.062 178.597 176.600 -0.109 0.000 0.994 379 E CA 1.636 57.965 56.400 -0.118 0.000 0.801 379 E CB -0.142 29.488 29.700 -0.115 0.000 0.743 379 E HN 0.362 nan 8.360 nan 0.000 0.453 380 I N 0.774 121.275 120.570 -0.114 0.000 2.252 380 I HA -0.260 3.944 4.170 0.055 0.000 0.245 380 I C 2.487 178.559 176.117 -0.075 0.000 1.102 380 I CA 0.907 62.154 61.300 -0.087 0.000 1.385 380 I CB -0.262 37.687 38.000 -0.085 0.000 1.064 380 I HN 0.098 nan 8.210 nan 0.000 0.414 381 A N 0.481 123.248 122.820 -0.087 0.000 1.933 381 A HA -0.228 4.125 4.320 0.055 0.000 0.218 381 A C 1.913 179.456 177.584 -0.069 0.000 1.175 381 A CA 2.059 54.055 52.037 -0.068 0.000 0.628 381 A CB -0.548 18.407 19.000 -0.076 0.000 0.814 381 A HN 0.329 nan 8.150 nan 0.000 0.444 382 D N 0.130 120.470 120.400 -0.101 0.000 2.097 382 D HA -0.022 4.651 4.640 0.055 0.000 0.197 382 D C 2.303 178.442 176.300 -0.268 0.000 0.984 382 D CA 1.583 55.486 54.000 -0.163 0.000 0.826 382 D CB -0.594 40.111 40.800 -0.158 0.000 0.973 382 D HN 0.386 nan 8.370 nan 0.000 0.460 383 A N 1.151 123.870 122.820 -0.168 0.000 1.892 383 A HA -0.183 4.171 4.320 0.055 0.000 0.218 383 A C 2.316 179.948 177.584 0.080 0.000 1.188 383 A CA 2.802 54.809 52.037 -0.050 0.000 0.631 383 A CB -0.963 18.033 19.000 -0.006 0.000 0.822 383 A HN 0.257 nan 8.150 nan 0.000 0.447 384 A N -0.466 122.371 122.820 0.029 0.000 1.933 384 A HA 0.181 4.534 4.320 0.055 0.000 0.218 384 A C 2.493 180.117 177.584 0.067 0.000 1.175 384 A CA 2.042 54.116 52.037 0.062 0.000 0.628 384 A CB -0.978 18.033 19.000 0.019 0.000 0.814 384 A HN 1.146 nan 8.150 nan 0.000 0.444 385 A N -0.727 122.112 122.820 0.032 0.000 1.908 385 A HA -0.190 4.163 4.320 0.055 0.000 0.218 385 A C 2.006 179.690 177.584 0.166 0.000 1.181 385 A CA 1.957 54.042 52.037 0.081 0.000 0.627 385 A CB -0.832 18.216 19.000 0.081 0.000 0.818 385 A HN 0.615 nan 8.150 nan 0.000 0.445 386 H N -0.559 118.452 119.070 -0.097 0.000 2.357 386 H HA 0.054 4.644 4.556 0.055 0.000 0.301 386 H C 0.837 175.947 175.328 -0.363 0.000 1.082 386 H CA 1.035 56.920 56.048 -0.271 0.000 1.342 386 H CB -0.244 29.265 29.762 -0.421 0.000 1.389 386 H HN 0.609 nan 8.280 nan 0.000 0.511 387 H N 0.000 119.144 119.070 0.123 0.000 2.539 387 H HA 0.000 4.589 4.556 0.056 0.000 0.296 387 H CA 0.000 56.086 56.048 0.062 0.000 1.023 387 H CB 0.000 29.789 29.762 0.044 0.000 1.292 387 H HN 0.000 nan 8.280 nan 0.000 0.496