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 1cx4_1_A DATA FIRST_RESID 130 DATA SEQUENCE RIIHPKTDDQ RNRLQEACKD ILLFKNLDPE QMSQVLDAMF EKLVKEGEHV DATA SEQUENCE IDQGDDGDNF YVIDRGTFDI YVKCDGVGRC VGNYDNRGSF GELALMYNTP DATA SEQUENCE RAATITATSP GALWGLDRVT FRRIIVKNNA KKRKMYESFI ESLPFLKSLE DATA SEQUENCE VSERLKVVDV IGTKVYNDGE QIIAQGDSAD SFFIVESGEV RITMKRXXXX DATA SEQUENCE XXXXNGAVEI ARCLRGQYFG ELALVTNKPR AASAHAIGTV KCLAMDVQAF DATA SEQUENCE ERLLGPCMEI MKRNIATYEE QLVALFGTNM DIV 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 130 R HA 0.000 nan 4.340 nan 0.000 0.208 130 R C 0.000 176.283 176.300 -0.029 0.000 0.893 130 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 130 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 131 I N 4.510 125.066 120.570 -0.023 0.000 2.396 131 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 131 I C -0.036 176.031 176.117 -0.083 0.000 0.999 131 I CA -0.434 60.831 61.300 -0.059 0.000 1.310 131 I CB 1.080 39.077 38.000 -0.006 0.000 1.404 131 I HN 0.394 nan 8.210 nan 0.000 0.496 132 I N 5.444 125.898 120.570 -0.193 0.000 2.619 132 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 132 I C -0.928 175.010 176.117 -0.299 0.000 1.100 132 I CA -0.689 60.522 61.300 -0.149 0.000 1.043 132 I CB 2.105 40.062 38.000 -0.072 0.000 1.239 132 I HN 0.475 nan 8.210 nan 0.000 0.420 133 H N 4.899 124.020 119.070 0.085 0.000 2.658 133 H HA 0.364 4.920 4.556 -0.000 0.000 0.337 133 H C -2.539 172.848 175.328 0.097 0.000 1.009 133 H CA -1.823 54.288 56.048 0.105 0.000 1.231 133 H CB 2.199 32.069 29.762 0.180 0.000 1.508 133 H HN 0.177 nan 8.280 nan 0.000 0.517 134 P HA 0.153 nan 4.420 nan 0.000 0.271 134 P C -0.447 176.946 177.300 0.154 0.000 1.216 134 P CA 0.053 63.230 63.100 0.128 0.000 0.771 134 P CB 1.111 32.866 31.700 0.092 0.000 0.864 135 K N 0.778 121.255 120.400 0.128 0.000 2.422 135 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 135 K C 0.124 176.786 176.600 0.104 0.000 0.933 135 K CA -0.785 55.588 56.287 0.144 0.000 0.798 135 K CB 1.782 34.380 32.500 0.164 0.000 1.238 135 K HN 0.430 nan 8.250 nan 0.000 0.428 136 T N -1.507 113.113 114.554 0.111 0.000 2.748 136 T HA 0.039 4.389 4.350 -0.000 0.000 0.304 136 T C 0.632 175.376 174.700 0.073 0.000 1.041 136 T CA -0.029 62.121 62.100 0.083 0.000 1.033 136 T CB 0.465 69.382 68.868 0.082 0.000 0.995 136 T HN 0.473 nan 8.240 nan 0.000 0.536 137 D N -0.109 120.324 120.400 0.054 0.000 2.144 137 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 137 D C 1.689 178.019 176.300 0.049 0.000 0.984 137 D CA 1.400 55.424 54.000 0.041 0.000 0.834 137 D CB -0.299 40.520 40.800 0.031 0.000 0.955 137 D HN 0.851 nan 8.370 nan 0.000 0.465 138 D N -0.146 120.294 120.400 0.067 0.000 2.178 138 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 138 D C 1.788 178.163 176.300 0.126 0.000 0.974 138 D CA 0.977 55.027 54.000 0.082 0.000 0.841 138 D CB 0.153 41.002 40.800 0.082 0.000 0.953 138 D HN 0.192 nan 8.370 nan 0.000 0.478 139 Q N -0.702 119.195 119.800 0.162 0.000 2.083 139 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 139 Q C 2.242 178.278 176.000 0.060 0.000 0.969 139 Q CA 0.574 56.550 55.803 0.288 0.000 0.838 139 Q CB 0.099 29.064 28.738 0.379 0.000 0.900 139 Q HN 0.185 nan 8.270 nan 0.000 0.436 140 R N 0.866 121.364 120.500 -0.003 0.000 2.096 140 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 140 R C 1.681 177.913 176.300 -0.113 0.000 1.127 140 R CA 0.975 57.014 56.100 -0.101 0.000 0.968 140 R CB -0.634 29.637 30.300 -0.048 0.000 0.861 140 R HN 0.368 nan 8.270 nan 0.000 0.440 141 N N 0.748 119.424 118.700 -0.039 0.000 2.142 141 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 141 N C 1.850 177.342 175.510 -0.029 0.000 1.023 141 N CA 1.028 54.062 53.050 -0.026 0.000 0.852 141 N CB -0.259 38.234 38.487 0.011 0.000 0.998 141 N HN 0.209 nan 8.380 nan 0.000 0.424 142 R N 0.303 120.815 120.500 0.019 0.000 2.092 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 142 R C 2.095 178.351 176.300 -0.074 0.000 1.119 142 R CA 0.494 56.647 56.100 0.089 0.000 0.970 142 R CB -0.287 30.186 30.300 0.288 0.000 0.864 142 R HN 0.118 nan 8.270 nan 0.000 0.440 143 L N 1.134 122.082 121.223 -0.457 0.000 2.027 143 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 143 L C 1.901 178.471 176.870 -0.500 0.000 1.074 143 L CA 1.791 55.996 54.840 -1.059 0.000 0.745 143 L CB -0.385 40.825 42.059 -1.416 0.000 0.898 143 L HN 0.111 nan 8.230 nan 0.000 0.433 144 Q N -0.663 118.958 119.800 -0.299 0.000 2.124 144 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 144 Q C 2.151 178.099 176.000 -0.087 0.000 0.977 144 Q CA 1.833 57.538 55.803 -0.162 0.000 0.850 144 Q CB -0.189 28.480 28.738 -0.114 0.000 0.901 144 Q HN 0.679 nan 8.270 nan 0.000 0.429 145 E N 0.153 120.313 120.200 -0.066 0.000 2.152 145 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 145 E C 1.728 178.334 176.600 0.010 0.000 0.983 145 E CA 0.749 57.143 56.400 -0.010 0.000 0.818 145 E CB 0.041 29.749 29.700 0.014 0.000 0.758 145 E HN 0.325 nan 8.360 nan 0.000 0.467 146 A N 0.013 122.826 122.820 -0.011 0.000 2.014 146 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 146 A C 2.165 179.770 177.584 0.036 0.000 1.163 146 A CA 0.879 52.938 52.037 0.037 0.000 0.652 146 A CB -0.325 18.727 19.000 0.087 0.000 0.808 146 A HN 0.465 nan 8.150 nan 0.000 0.449 147 C N -0.032 119.280 119.300 0.021 0.000 2.673 147 C HA 0.083 4.543 4.460 -0.000 0.000 0.264 147 C C 2.518 177.596 174.990 0.147 0.000 1.304 147 C CA 0.342 59.444 59.018 0.141 0.000 1.727 147 C CB -0.838 27.017 27.740 0.191 0.000 1.932 147 C HN 0.822 nan 8.230 nan 0.000 0.563 148 K N 0.884 121.329 120.400 0.074 0.000 2.113 148 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 148 K C 0.490 177.134 176.600 0.074 0.000 1.047 148 K CA 1.940 58.267 56.287 0.066 0.000 0.928 148 K CB -0.230 32.294 32.500 0.041 0.000 0.716 148 K HN 0.286 nan 8.250 nan 0.000 0.446 149 D N 0.610 121.050 120.400 0.067 0.000 2.463 149 D HA 0.171 4.810 4.640 -0.000 0.000 0.224 149 D C -0.481 175.837 176.300 0.031 0.000 1.174 149 D CA -0.156 53.877 54.000 0.056 0.000 0.829 149 D CB 0.338 41.173 40.800 0.059 0.000 0.993 149 D HN 0.126 nan 8.370 nan 0.000 0.497 150 I N 2.102 122.681 120.570 0.015 0.000 2.322 150 I HA 0.068 4.237 4.170 -0.000 0.000 0.292 150 I C 1.880 177.940 176.117 -0.095 0.000 1.060 150 I CA -0.162 61.077 61.300 -0.102 0.000 1.309 150 I CB 0.747 38.543 38.000 -0.340 0.000 1.415 150 I HN -0.105 nan 8.210 nan 0.000 0.492 151 L N 5.499 126.687 121.223 -0.059 0.000 2.081 151 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 151 L C 2.126 178.974 176.870 -0.037 0.000 1.080 151 L CA 1.403 56.225 54.840 -0.030 0.000 0.754 151 L CB -0.291 41.754 42.059 -0.023 0.000 0.893 151 L HN 0.564 nan 8.230 nan 0.000 0.433 152 L N -1.293 119.857 121.223 -0.121 0.000 2.549 152 L HA -0.157 4.183 4.340 -0.000 0.000 0.229 152 L C 1.602 178.507 176.870 0.059 0.000 1.158 152 L CA 0.551 55.323 54.840 -0.113 0.000 0.842 152 L CB -0.189 41.725 42.059 -0.241 0.000 0.952 152 L HN 0.234 nan 8.230 nan 0.000 0.452 153 F N -1.270 118.678 119.950 -0.003 0.000 2.704 153 F HA 0.114 4.641 4.527 -0.000 0.000 0.304 153 F C 2.084 177.873 175.800 -0.018 0.000 1.094 153 F CA -0.354 57.635 58.000 -0.019 0.000 1.275 153 F CB -0.286 38.717 39.000 0.006 0.000 1.073 153 F HN -0.141 nan 8.300 nan 0.000 0.586 154 K N 0.730 121.227 120.400 0.162 0.000 2.097 154 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 154 K C 0.349 176.990 176.600 0.068 0.000 1.049 154 K CA 0.962 57.303 56.287 0.091 0.000 0.933 154 K CB -0.595 31.938 32.500 0.056 0.000 0.717 154 K HN 0.224 nan 8.250 nan 0.000 0.442 155 N N 0.701 119.443 118.700 0.070 0.000 2.802 155 N HA 0.161 4.901 4.740 -0.000 0.000 0.288 155 N C -0.846 174.680 175.510 0.027 0.000 1.268 155 N CA 0.098 53.182 53.050 0.056 0.000 1.035 155 N CB 0.097 38.629 38.487 0.076 0.000 1.353 155 N HN 0.007 nan 8.380 nan 0.000 0.522 156 L N 0.183 121.417 121.223 0.018 0.000 2.381 156 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 156 L C -0.362 176.492 176.870 -0.027 0.000 0.997 156 L CA -1.345 53.484 54.840 -0.018 0.000 0.818 156 L CB 1.930 43.963 42.059 -0.044 0.000 1.310 156 L HN 0.211 nan 8.230 nan 0.000 0.416 157 D N 2.225 122.602 120.400 -0.037 0.000 2.344 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.244 157 D C -1.785 174.485 176.300 -0.049 0.000 1.134 157 D CA -1.542 52.437 54.000 -0.036 0.000 0.930 157 D CB 0.466 41.245 40.800 -0.034 0.000 1.175 157 D HN 0.260 nan 8.370 nan 0.000 0.437 158 P HA -0.209 nan 4.420 nan 0.000 0.220 158 P C 0.514 177.779 177.300 -0.059 0.000 1.144 158 P CA 1.318 64.387 63.100 -0.050 0.000 0.800 158 P CB 0.213 31.890 31.700 -0.038 0.000 0.772 159 E N -0.133 120.035 120.200 -0.054 0.000 2.140 159 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 159 E C 2.334 178.893 176.600 -0.069 0.000 0.973 159 E CA 0.555 56.922 56.400 -0.055 0.000 0.829 159 E CB -0.225 29.449 29.700 -0.044 0.000 0.781 159 E HN 0.409 nan 8.360 nan 0.000 0.466 160 Q N 0.192 119.946 119.800 -0.077 0.000 2.123 160 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 160 Q C 2.089 178.008 176.000 -0.135 0.000 0.966 160 Q CA 1.040 56.786 55.803 -0.095 0.000 0.845 160 Q CB -0.121 28.560 28.738 -0.094 0.000 0.907 160 Q HN 0.165 nan 8.270 nan 0.000 0.439 161 M N 1.121 120.633 119.600 -0.146 0.000 2.159 161 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 161 M C 2.112 178.302 176.300 -0.182 0.000 1.063 161 M CA 1.844 57.020 55.300 -0.208 0.000 1.110 161 M CB -0.248 32.250 32.600 -0.169 0.000 1.374 161 M HN 0.195 nan 8.290 nan 0.000 0.411 162 S N -0.706 114.920 115.700 -0.123 0.000 2.383 162 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 162 S C 1.867 176.414 174.600 -0.090 0.000 1.026 162 S CA 1.209 59.351 58.200 -0.098 0.000 0.981 162 S CB -0.794 62.364 63.200 -0.069 0.000 0.818 162 S HN 0.696 nan 8.310 nan 0.000 0.472 163 Q N 0.578 120.326 119.800 -0.087 0.000 2.079 163 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 163 Q C 2.433 178.391 176.000 -0.070 0.000 0.974 163 Q CA 1.532 57.295 55.803 -0.066 0.000 0.840 163 Q CB -0.486 28.215 28.738 -0.060 0.000 0.898 163 Q HN 0.512 nan 8.270 nan 0.000 0.430 164 V N 0.957 120.794 119.914 -0.128 0.000 2.343 164 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 164 V C 2.167 178.189 176.094 -0.121 0.000 1.051 164 V CA 1.286 63.494 62.300 -0.153 0.000 1.036 164 V CB -0.435 31.175 31.823 -0.356 0.000 0.654 164 V HN 0.263 nan 8.190 nan 0.000 0.451 165 L N 0.055 121.185 121.223 -0.155 0.000 2.046 165 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 165 L C 2.172 179.015 176.870 -0.046 0.000 1.077 165 L CA 1.871 56.633 54.840 -0.129 0.000 0.747 165 L CB -1.150 40.822 42.059 -0.145 0.000 0.896 165 L HN 0.359 nan 8.230 nan 0.000 0.432 166 D N -0.855 119.533 120.400 -0.021 0.000 2.219 166 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 166 D C 2.078 178.439 176.300 0.102 0.000 0.970 166 D CA 1.263 55.280 54.000 0.028 0.000 0.851 166 D CB 0.169 40.971 40.800 0.004 0.000 0.943 166 D HN 0.342 nan 8.370 nan 0.000 0.488 167 A N 0.448 123.332 122.820 0.107 0.000 2.123 167 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 167 A C 1.218 179.019 177.584 0.361 0.000 1.152 167 A CA 0.159 52.327 52.037 0.219 0.000 0.728 167 A CB -0.123 18.970 19.000 0.154 0.000 0.814 167 A HN 0.051 nan 8.150 nan 0.000 0.464 168 M N 0.722 120.454 119.600 0.220 0.000 2.239 168 M HA 0.326 4.806 4.480 -0.000 0.000 0.348 168 M C -0.518 175.965 176.300 0.305 0.000 1.239 168 M CA 0.282 55.690 55.300 0.181 0.000 1.114 168 M CB -0.564 32.082 32.600 0.076 0.000 1.641 168 M HN 0.413 nan 8.290 nan 0.000 0.453 169 F N -0.578 119.487 119.950 0.191 0.000 2.576 169 F HA 0.718 5.245 4.527 -0.000 0.000 0.313 169 F C -0.301 175.557 175.800 0.097 0.000 1.078 169 F CA -1.256 56.769 58.000 0.041 0.000 0.921 169 F CB 1.047 39.806 39.000 -0.402 0.000 1.232 169 F HN 0.628 nan 8.300 nan 0.000 0.459 170 E N 2.052 122.301 120.200 0.082 0.000 2.318 170 E HA 0.383 4.733 4.350 -0.000 0.000 0.265 170 E C -1.312 175.219 176.600 -0.116 0.000 1.069 170 E CA -0.831 55.337 56.400 -0.386 0.000 0.893 170 E CB 1.220 30.563 29.700 -0.596 0.000 1.076 170 E HN 0.741 nan 8.360 nan 0.000 0.414 171 K N 4.367 124.621 120.400 -0.243 0.000 2.619 171 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 171 K C -1.454 175.066 176.600 -0.132 0.000 0.987 171 K CA -0.516 55.730 56.287 -0.068 0.000 0.844 171 K CB 0.764 33.307 32.500 0.071 0.000 1.237 171 K HN 0.490 nan 8.250 nan 0.000 0.447 172 L N 4.085 125.257 121.223 -0.085 0.000 2.375 172 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 172 L C 0.129 176.975 176.870 -0.041 0.000 1.107 172 L CA -1.025 53.769 54.840 -0.076 0.000 0.806 172 L CB 1.326 43.349 42.059 -0.060 0.000 1.146 172 L HN 0.451 nan 8.230 nan 0.000 0.447 173 V N -0.326 119.570 119.914 -0.030 0.000 2.876 173 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 173 V C -0.627 175.447 176.094 -0.033 0.000 1.085 173 V CA -1.052 61.242 62.300 -0.010 0.000 0.945 173 V CB 1.911 33.762 31.823 0.047 0.000 1.017 173 V HN 0.686 nan 8.190 nan 0.000 0.428 174 K N 1.939 122.321 120.400 -0.030 0.000 2.110 174 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 174 K C -0.090 176.476 176.600 -0.056 0.000 0.975 174 K CA -0.521 55.741 56.287 -0.042 0.000 0.895 174 K CB 1.825 34.307 32.500 -0.031 0.000 1.060 174 K HN 0.952 nan 8.250 nan 0.000 0.448 175 E N 0.459 120.617 120.200 -0.069 0.000 2.452 175 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 175 E C 0.619 177.191 176.600 -0.046 0.000 0.987 175 E CA 1.091 57.443 56.400 -0.080 0.000 0.926 175 E CB 0.166 29.824 29.700 -0.071 0.000 0.934 175 E HN 0.760 nan 8.360 nan 0.000 0.452 176 G N 3.494 112.274 108.800 -0.033 0.000 2.225 176 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 176 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 176 G C 0.216 175.153 174.900 0.063 0.000 0.988 176 G CA 0.404 45.511 45.100 0.011 0.000 0.625 176 G HN 0.674 nan 8.290 nan 0.000 0.527 177 E N 0.875 121.101 120.200 0.043 0.000 2.392 177 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 177 E C -0.204 176.517 176.600 0.201 0.000 1.024 177 E CA -0.517 55.927 56.400 0.074 0.000 0.903 177 E CB 0.098 29.819 29.700 0.035 0.000 0.963 177 E HN 0.581 nan 8.360 nan 0.000 0.432 178 H N 3.954 123.022 119.070 -0.004 0.000 2.820 178 H HA 0.090 4.646 4.556 -0.000 0.000 0.278 178 H C 0.936 176.272 175.328 0.014 0.000 1.142 178 H CA -0.791 55.259 56.048 0.003 0.000 1.346 178 H CB 1.038 30.797 29.762 -0.006 0.000 1.438 178 H HN 0.368 nan 8.280 nan 0.000 0.473 179 V N 4.589 124.570 119.914 0.111 0.000 2.427 179 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 179 V C 0.980 177.119 176.094 0.075 0.000 1.051 179 V CA 1.365 63.691 62.300 0.043 0.000 1.048 179 V CB -0.008 31.803 31.823 -0.021 0.000 0.666 179 V HN 0.600 nan 8.190 nan 0.000 0.456 180 I N -0.516 120.092 120.570 0.063 0.000 2.619 180 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 180 I C -1.426 174.721 176.117 0.051 0.000 1.100 180 I CA -0.497 60.858 61.300 0.092 0.000 1.043 180 I CB 2.608 40.677 38.000 0.115 0.000 1.239 180 I HN 0.038 nan 8.210 nan 0.000 0.420 181 D N 5.417 125.863 120.400 0.076 0.000 2.391 181 D HA 0.172 4.812 4.640 -0.000 0.000 0.245 181 D C -0.531 175.801 176.300 0.053 0.000 1.069 181 D CA -0.386 53.652 54.000 0.062 0.000 0.831 181 D CB 2.371 43.233 40.800 0.103 0.000 1.204 181 D HN 0.479 nan 8.370 nan 0.000 0.503 182 Q N 0.526 120.347 119.800 0.036 0.000 2.283 182 Q HA 0.217 4.557 4.340 -0.000 0.000 0.301 182 Q C 0.970 176.996 176.000 0.044 0.000 1.063 182 Q CA 1.094 56.921 55.803 0.041 0.000 0.952 182 Q CB 0.403 29.162 28.738 0.035 0.000 1.166 182 Q HN 0.853 nan 8.270 nan 0.000 0.381 183 G N 3.428 112.255 108.800 0.046 0.000 2.279 183 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 183 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 183 G C -0.214 174.713 174.900 0.045 0.000 1.015 183 G CA 0.047 45.172 45.100 0.043 0.000 0.621 183 G HN 0.678 nan 8.290 nan 0.000 0.506 184 D N 1.850 122.282 120.400 0.052 0.000 2.371 184 D HA 0.416 5.055 4.640 -0.000 0.000 0.242 184 D C 0.259 176.591 176.300 0.053 0.000 1.218 184 D CA -0.040 53.992 54.000 0.054 0.000 0.945 184 D CB 0.429 41.267 40.800 0.064 0.000 1.137 184 D HN 0.283 nan 8.370 nan 0.000 0.464 185 D N -0.581 119.848 120.400 0.049 0.000 2.304 185 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 185 D C 0.532 176.860 176.300 0.047 0.000 1.089 185 D CA -0.184 53.842 54.000 0.044 0.000 0.910 185 D CB 1.047 41.870 40.800 0.038 0.000 1.199 185 D HN 0.262 nan 8.370 nan 0.000 0.426 186 G N 0.368 109.189 108.800 0.036 0.000 2.467 186 G HA2 0.252 4.212 3.960 -0.000 0.000 0.257 186 G HA3 0.252 4.212 3.960 -0.000 0.000 0.257 186 G C 0.356 175.264 174.900 0.014 0.000 1.227 186 G CA -0.363 44.750 45.100 0.022 0.000 0.835 186 G HN 0.535 nan 8.290 nan 0.000 0.556 187 D N -0.518 119.887 120.400 0.008 0.000 2.760 187 D HA 0.003 4.643 4.640 -0.000 0.000 0.285 187 D C 0.108 176.386 176.300 -0.036 0.000 1.178 187 D CA 0.046 54.053 54.000 0.012 0.000 1.031 187 D CB 0.373 41.206 40.800 0.055 0.000 1.544 187 D HN 0.313 nan 8.370 nan 0.000 0.468 188 N N -0.394 118.235 118.700 -0.119 0.000 2.380 188 N HA 0.404 5.144 4.740 -0.000 0.000 0.290 188 N C -1.599 173.585 175.510 -0.543 0.000 1.236 188 N CA -0.497 52.358 53.050 -0.325 0.000 0.780 188 N CB 2.251 40.458 38.487 -0.467 0.000 1.438 188 N HN 0.078 nan 8.380 nan 0.000 0.491 189 F N 1.271 120.791 119.950 -0.716 0.000 2.469 189 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 189 F C -1.368 173.977 175.800 -0.758 0.000 1.103 189 F CA -0.760 56.852 58.000 -0.646 0.000 0.979 189 F CB 0.588 39.311 39.000 -0.461 0.000 1.137 189 F HN 0.324 nan 8.300 nan 0.000 0.463 190 Y N 4.073 123.606 120.300 -1.278 0.000 2.446 190 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 190 Y C -0.765 174.284 175.900 -1.419 0.000 0.984 190 Y CA -1.248 56.101 58.100 -1.252 0.000 1.058 190 Y CB 1.971 39.628 38.460 -1.339 0.000 1.220 190 Y HN 0.379 nan 8.280 nan 0.000 0.455 191 V N 4.635 124.158 119.914 -0.651 0.000 2.495 191 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 191 V C -0.085 175.877 176.094 -0.220 0.000 1.031 191 V CA -0.997 61.056 62.300 -0.411 0.000 0.871 191 V CB 1.689 33.448 31.823 -0.107 0.000 0.988 191 V HN 0.613 nan 8.190 nan 0.000 0.432 192 I N 3.226 123.667 120.570 -0.215 0.000 2.471 192 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 192 I C 1.090 177.273 176.117 0.110 0.000 1.079 192 I CA 0.286 61.537 61.300 -0.081 0.000 1.398 192 I CB 1.010 38.988 38.000 -0.037 0.000 1.403 192 I HN 0.757 nan 8.210 nan 0.000 0.530 193 D N 5.174 125.648 120.400 0.123 0.000 2.259 193 D HA 0.066 4.706 4.640 -0.000 0.000 0.216 193 D C 0.357 176.748 176.300 0.151 0.000 0.961 193 D CA 0.466 54.595 54.000 0.215 0.000 0.878 193 D CB 0.526 41.407 40.800 0.134 0.000 1.009 193 D HN 0.618 nan 8.370 nan 0.000 0.490 194 R N -1.963 118.612 120.500 0.125 0.000 2.709 194 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 194 R C -0.844 175.544 176.300 0.147 0.000 1.038 194 R CA -0.590 55.583 56.100 0.122 0.000 0.872 194 R CB 0.810 31.154 30.300 0.074 0.000 1.259 194 R HN 0.091 nan 8.270 nan 0.000 0.473 195 G N 0.462 109.323 108.800 0.101 0.000 2.440 195 G HA2 0.183 4.143 3.960 -0.000 0.000 0.684 195 G HA3 0.183 4.143 3.960 -0.000 0.000 0.684 195 G C -0.971 173.915 174.900 -0.024 0.000 1.309 195 G CA -0.456 44.625 45.100 -0.031 0.000 0.931 195 G HN 1.113 nan 8.290 nan 0.000 0.612 196 T N -1.764 112.605 114.554 -0.308 0.000 2.885 196 T HA 0.847 5.197 4.350 -0.000 0.000 0.285 196 T C -0.794 173.617 174.700 -0.481 0.000 1.019 196 T CA -0.765 61.246 62.100 -0.148 0.000 1.010 196 T CB 1.945 70.768 68.868 -0.075 0.000 1.022 196 T HN 1.083 nan 8.240 nan 0.000 0.466 197 F N 0.054 120.054 119.950 0.082 0.000 2.591 197 F HA 0.541 5.068 4.527 -0.000 0.000 0.309 197 F C -0.416 175.418 175.800 0.056 0.000 1.098 197 F CA -1.095 56.935 58.000 0.050 0.000 0.937 197 F CB 2.010 41.010 39.000 0.001 0.000 1.250 197 F HN 0.480 nan 8.300 nan 0.000 0.447 198 D N 2.022 122.540 120.400 0.195 0.000 2.181 198 D HA 0.596 5.236 4.640 -0.000 0.000 0.248 198 D C -0.509 175.842 176.300 0.084 0.000 1.020 198 D CA -0.108 53.954 54.000 0.103 0.000 0.891 198 D CB 2.086 42.984 40.800 0.163 0.000 1.187 198 D HN 0.311 nan 8.370 nan 0.000 0.443 199 I N 1.982 122.509 120.570 -0.071 0.000 2.362 199 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 199 I C -0.909 175.092 176.117 -0.193 0.000 0.994 199 I CA -0.754 60.506 61.300 -0.067 0.000 1.158 199 I CB 0.832 38.778 38.000 -0.090 0.000 1.315 199 I HN 0.133 nan 8.210 nan 0.000 0.451 200 Y N 4.819 125.080 120.300 -0.065 0.000 2.409 200 Y HA 0.598 5.148 4.550 -0.000 0.000 0.343 200 Y C -0.274 175.599 175.900 -0.045 0.000 0.973 200 Y CA -0.879 57.186 58.100 -0.057 0.000 1.064 200 Y CB 2.262 40.678 38.460 -0.073 0.000 1.207 200 Y HN 0.160 nan 8.280 nan 0.000 0.452 201 V N 3.788 123.759 119.914 0.095 0.000 2.444 201 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 201 V C -0.446 175.690 176.094 0.070 0.000 1.022 201 V CA -1.438 60.898 62.300 0.059 0.000 0.850 201 V CB 1.603 33.436 31.823 0.016 0.000 0.992 201 V HN 0.596 nan 8.190 nan 0.000 0.426 202 K N 3.817 124.253 120.400 0.060 0.000 2.273 202 K HA 0.374 4.694 4.320 -0.000 0.000 0.287 202 K C -0.922 175.697 176.600 0.031 0.000 1.089 202 K CA -0.205 56.111 56.287 0.049 0.000 0.909 202 K CB 0.280 32.801 32.500 0.036 0.000 1.123 202 K HN 0.744 nan 8.250 nan 0.000 0.473 203 C N 5.220 124.537 119.300 0.027 0.000 2.264 203 C HA 0.233 4.693 4.460 -0.000 0.000 0.322 203 C C -0.937 174.061 174.990 0.013 0.000 1.210 203 C CA -0.589 58.439 59.018 0.015 0.000 1.539 203 C CB -0.450 27.295 27.740 0.008 0.000 2.167 203 C HN 0.973 nan 8.230 nan 0.000 0.463 204 D N 2.949 123.356 120.400 0.011 0.000 2.848 204 D HA -0.133 4.507 4.640 -0.000 0.000 0.245 204 D C 1.144 177.451 176.300 0.010 0.000 1.122 204 D CA 1.837 55.842 54.000 0.009 0.000 0.769 204 D CB -1.119 39.685 40.800 0.005 0.000 1.025 204 D HN 1.259 nan 8.370 nan 0.000 0.423 205 G N -1.778 107.030 108.800 0.012 0.000 2.238 205 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.270 205 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.270 205 G C 0.488 175.397 174.900 0.015 0.000 0.977 205 G CA 0.690 45.797 45.100 0.012 0.000 0.639 205 G HN 0.724 nan 8.290 nan 0.000 0.544 206 V N 0.354 120.280 119.914 0.020 0.000 2.581 206 V HA 0.767 4.887 4.120 -0.000 0.000 0.303 206 V C 0.804 176.926 176.094 0.047 0.000 1.041 206 V CA -0.135 62.182 62.300 0.028 0.000 0.907 206 V CB 1.862 33.700 31.823 0.024 0.000 0.994 206 V HN 0.721 nan 8.190 nan 0.000 0.442 207 G N 3.686 112.528 108.800 0.071 0.000 2.335 207 G HA2 0.582 4.542 3.960 -0.000 0.000 0.314 207 G HA3 0.582 4.542 3.960 -0.000 0.000 0.314 207 G C -0.441 174.580 174.900 0.201 0.000 1.129 207 G CA -0.576 44.610 45.100 0.143 0.000 0.912 207 G HN 0.580 nan 8.290 nan 0.000 0.443 208 R N 1.191 121.776 120.500 0.141 0.000 2.532 208 R HA 0.333 4.673 4.340 -0.000 0.000 0.295 208 R C -0.781 175.419 176.300 -0.166 0.000 0.968 208 R CA -0.603 55.510 56.100 0.022 0.000 0.916 208 R CB 2.060 32.347 30.300 -0.020 0.000 1.124 208 R HN 0.486 nan 8.270 nan 0.000 0.463 209 C N 4.825 123.910 119.300 -0.359 0.000 2.227 209 C HA 0.174 4.634 4.460 -0.000 0.000 0.333 209 C C 1.768 176.548 174.990 -0.350 0.000 1.145 209 C CA -0.562 58.033 59.018 -0.705 0.000 1.643 209 C CB -0.975 26.355 27.740 -0.684 0.000 2.185 209 C HN 0.771 nan 8.230 nan 0.000 0.497 210 V N 4.563 124.305 119.914 -0.286 0.000 3.623 210 V HA 0.588 4.708 4.120 -0.000 0.000 0.271 210 V C 0.956 176.947 176.094 -0.172 0.000 1.248 210 V CA 0.982 63.177 62.300 -0.176 0.000 1.156 210 V CB -1.079 30.671 31.823 -0.122 0.000 0.870 210 V HN 1.207 nan 8.190 nan 0.000 0.453 211 G N 0.273 108.944 108.800 -0.216 0.000 2.345 211 G HA2 0.328 4.288 3.960 -0.000 0.000 0.285 211 G HA3 0.328 4.288 3.960 -0.000 0.000 0.285 211 G C -1.657 173.113 174.900 -0.217 0.000 1.297 211 G CA -0.247 44.731 45.100 -0.205 0.000 0.875 211 G HN 0.841 nan 8.290 nan 0.000 0.506 212 N N -1.782 116.765 118.700 -0.256 0.000 3.046 212 N HA 0.486 5.226 4.740 -0.000 0.000 0.243 212 N C -2.113 173.221 175.510 -0.293 0.000 1.452 212 N CA -0.710 52.233 53.050 -0.178 0.000 0.882 212 N CB 1.702 40.158 38.487 -0.052 0.000 1.425 212 N HN 0.536 nan 8.380 nan 0.000 0.517 213 Y N -0.699 119.661 120.300 0.099 0.000 2.409 213 Y HA 0.375 4.925 4.550 -0.000 0.000 0.343 213 Y C -0.519 175.489 175.900 0.180 0.000 0.973 213 Y CA -0.659 57.528 58.100 0.144 0.000 1.064 213 Y CB 1.920 40.489 38.460 0.183 0.000 1.207 213 Y HN 0.464 nan 8.280 nan 0.000 0.452 214 D N 3.695 124.263 120.400 0.280 0.000 2.438 214 D HA 0.167 4.807 4.640 -0.000 0.000 0.257 214 D C -0.240 176.175 176.300 0.190 0.000 1.148 214 D CA 0.033 54.150 54.000 0.196 0.000 0.902 214 D CB 0.054 40.919 40.800 0.108 0.000 1.062 214 D HN 0.787 nan 8.370 nan 0.000 0.518 215 N N 2.087 120.922 118.700 0.226 0.000 2.778 215 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 215 N C -0.324 175.285 175.510 0.166 0.000 1.069 215 N CA 0.867 54.027 53.050 0.183 0.000 0.831 215 N CB -0.196 38.363 38.487 0.121 0.000 1.142 215 N HN 0.576 nan 8.380 nan 0.000 0.573 216 R N -0.723 119.888 120.500 0.186 0.000 2.664 216 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 216 R C 0.363 176.765 176.300 0.170 0.000 1.046 216 R CA 0.396 56.582 56.100 0.143 0.000 0.885 216 R CB 1.525 31.897 30.300 0.120 0.000 1.254 216 R HN 0.260 nan 8.270 nan 0.000 0.465 217 G N 0.480 109.338 108.800 0.096 0.000 2.373 217 G HA2 0.053 4.013 3.960 -0.000 0.000 0.634 217 G HA3 0.053 4.013 3.960 -0.000 0.000 0.634 217 G C -1.375 173.463 174.900 -0.103 0.000 1.267 217 G CA -0.190 44.971 45.100 0.101 0.000 1.008 217 G HN 1.083 nan 8.290 nan 0.000 0.497 218 S N -1.289 114.328 115.700 -0.139 0.000 2.625 218 S HA 1.009 5.479 4.470 -0.000 0.000 0.271 218 S C -0.841 173.586 174.600 -0.288 0.000 1.161 218 S CA 0.031 57.968 58.200 -0.439 0.000 0.820 218 S CB 2.519 65.503 63.200 -0.360 0.000 1.137 218 S HN 2.388 nan 8.310 nan 0.000 0.470 219 F N -2.875 116.826 119.950 -0.416 0.000 2.807 219 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 219 F C 0.535 176.296 175.800 -0.065 0.000 1.162 219 F CA -0.320 57.572 58.000 -0.179 0.000 0.910 219 F CB 0.786 39.581 39.000 -0.342 0.000 1.314 219 F HN 1.540 nan 8.300 nan 0.000 0.454 220 G N 0.447 109.456 108.800 0.349 0.000 2.141 220 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 220 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 220 G C 0.634 175.597 174.900 0.104 0.000 0.984 220 G CA 0.354 45.592 45.100 0.230 0.000 0.660 220 G HN 1.182 nan 8.290 nan 0.000 0.525 221 E N 0.630 120.928 120.200 0.163 0.000 2.230 221 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 221 E C 2.493 179.001 176.600 -0.153 0.000 0.987 221 E CA 0.671 57.005 56.400 -0.110 0.000 0.841 221 E CB -0.435 29.257 29.700 -0.012 0.000 0.783 221 E HN 0.542 nan 8.360 nan 0.000 0.481 222 L N 1.183 122.393 121.223 -0.022 0.000 1.989 222 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 222 L C 2.871 179.714 176.870 -0.046 0.000 1.071 222 L CA 1.660 56.490 54.840 -0.016 0.000 0.749 222 L CB -0.833 41.321 42.059 0.158 0.000 0.890 222 L HN 0.173 nan 8.230 nan 0.000 0.431 223 A N 0.106 122.926 122.820 -0.001 0.000 1.978 223 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 223 A C 2.196 179.750 177.584 -0.051 0.000 1.170 223 A CA 1.467 53.509 52.037 0.009 0.000 0.636 223 A CB -0.660 18.352 19.000 0.021 0.000 0.810 223 A HN 0.429 nan 8.150 nan 0.000 0.448 224 L N -1.750 119.374 121.223 -0.165 0.000 2.341 224 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 224 L C 2.532 179.377 176.870 -0.042 0.000 1.115 224 L CA 0.648 55.383 54.840 -0.175 0.000 0.820 224 L CB -0.442 41.290 42.059 -0.544 0.000 0.944 224 L HN 0.416 nan 8.230 nan 0.000 0.452 225 M N -1.488 118.015 119.600 -0.162 0.000 2.447 225 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 225 M C 1.011 177.153 176.300 -0.264 0.000 1.120 225 M CA 1.314 56.455 55.300 -0.265 0.000 1.166 225 M CB 0.180 32.386 32.600 -0.657 0.000 1.349 225 M HN 0.107 nan 8.290 nan 0.000 0.463 226 Y N -0.084 120.256 120.300 0.067 0.000 2.555 226 Y HA 0.298 4.848 4.550 -0.000 0.000 0.259 226 Y C 0.287 176.211 175.900 0.040 0.000 1.179 226 Y CA -1.174 56.955 58.100 0.049 0.000 1.230 226 Y CB -0.803 37.681 38.460 0.041 0.000 1.146 226 Y HN 0.237 nan 8.280 nan 0.000 0.526 227 N N 1.523 120.298 118.700 0.125 0.000 2.708 227 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 227 N C -0.158 175.410 175.510 0.095 0.000 1.017 227 N CA 1.579 54.682 53.050 0.089 0.000 0.742 227 N CB -1.127 37.407 38.487 0.079 0.000 0.943 227 N HN 0.532 nan 8.380 nan 0.000 0.539 228 T N -2.858 111.763 114.554 0.112 0.000 2.940 228 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 228 T C -2.558 172.189 174.700 0.077 0.000 1.045 228 T CA -1.642 60.517 62.100 0.099 0.000 1.018 228 T CB 3.116 72.060 68.868 0.126 0.000 1.151 228 T HN -0.129 nan 8.240 nan 0.000 0.529 229 P HA 0.230 nan 4.420 nan 0.000 0.274 229 P C -0.390 176.949 177.300 0.066 0.000 1.237 229 P CA -0.698 62.437 63.100 0.058 0.000 0.793 229 P CB 0.508 32.237 31.700 0.049 0.000 0.977 230 R N 1.209 121.748 120.500 0.065 0.000 2.494 230 R HA 0.046 4.386 4.340 -0.000 0.000 0.291 230 R C 1.198 177.538 176.300 0.067 0.000 0.953 230 R CA 0.293 56.436 56.100 0.072 0.000 1.098 230 R CB -0.774 29.572 30.300 0.075 0.000 0.911 230 R HN 0.569 nan 8.270 nan 0.000 0.407 231 A N 1.552 124.417 122.820 0.074 0.000 2.251 231 A HA 0.388 4.708 4.320 -0.000 0.000 0.209 231 A C 0.503 178.119 177.584 0.053 0.000 1.187 231 A CA 0.944 53.019 52.037 0.064 0.000 0.823 231 A CB 0.269 19.313 19.000 0.074 0.000 0.846 231 A HN 0.747 nan 8.150 nan 0.000 0.486 232 A N -2.126 120.726 122.820 0.053 0.000 2.601 232 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 232 A C -0.567 177.034 177.584 0.027 0.000 1.075 232 A CA -0.352 51.710 52.037 0.043 0.000 0.671 232 A CB 0.261 19.285 19.000 0.039 0.000 1.277 232 A HN 0.043 nan 8.150 nan 0.000 0.417 233 T N 1.924 116.490 114.554 0.020 0.000 2.795 233 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 233 T C -0.418 174.251 174.700 -0.050 0.000 0.980 233 T CA -0.148 61.931 62.100 -0.035 0.000 1.012 233 T CB 0.402 69.213 68.868 -0.095 0.000 0.936 233 T HN 0.395 nan 8.240 nan 0.000 0.457 234 I N 4.430 124.928 120.570 -0.120 0.000 2.362 234 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 234 I C 0.653 176.718 176.117 -0.086 0.000 0.994 234 I CA -0.727 60.470 61.300 -0.172 0.000 1.158 234 I CB 1.194 38.877 38.000 -0.527 0.000 1.315 234 I HN 0.679 nan 8.210 nan 0.000 0.451 235 T N 2.354 116.914 114.554 0.011 0.000 2.841 235 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 235 T C -0.112 174.649 174.700 0.101 0.000 1.000 235 T CA -0.826 61.296 62.100 0.037 0.000 0.977 235 T CB 2.171 71.016 68.868 -0.039 0.000 0.979 235 T HN 0.646 nan 8.240 nan 0.000 0.446 236 A N 2.374 125.211 122.820 0.029 0.000 2.366 236 A HA 0.556 4.876 4.320 -0.000 0.000 0.272 236 A C 1.217 178.670 177.584 -0.217 0.000 1.135 236 A CA -0.412 51.442 52.037 -0.305 0.000 0.804 236 A CB 0.018 18.839 19.000 -0.299 0.000 1.064 236 A HN 1.134 nan 8.150 nan 0.000 0.499 237 T N -1.098 113.287 114.554 -0.281 0.000 3.214 237 T HA 0.478 4.828 4.350 -0.000 0.000 0.264 237 T C 0.219 174.824 174.700 -0.157 0.000 1.012 237 T CA 0.318 62.331 62.100 -0.146 0.000 0.901 237 T CB -1.004 67.816 68.868 -0.081 0.000 1.070 237 T HN 1.686 nan 8.240 nan 0.000 0.561 238 S N -0.631 114.937 115.700 -0.221 0.000 2.645 238 S HA 0.565 5.035 4.470 -0.000 0.000 0.268 238 S C -3.544 170.944 174.600 -0.188 0.000 1.110 238 S CA -1.248 56.852 58.200 -0.168 0.000 0.823 238 S CB 0.649 63.759 63.200 -0.150 0.000 1.091 238 S HN -0.011 nan 8.310 nan 0.000 0.466 239 P HA 0.597 nan 4.420 nan 0.000 0.271 239 P C 0.095 177.326 177.300 -0.115 0.000 1.218 239 P CA 0.284 63.323 63.100 -0.101 0.000 0.780 239 P CB 0.738 32.400 31.700 -0.064 0.000 0.901 240 G N -0.120 108.626 108.800 -0.090 0.000 2.606 240 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 240 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 240 G C -2.138 172.749 174.900 -0.021 0.000 1.360 240 G CA -0.414 44.659 45.100 -0.046 0.000 0.783 240 G HN 0.543 nan 8.290 nan 0.000 0.484 241 A N -0.662 122.152 122.820 -0.009 0.000 2.486 241 A HA 0.876 5.196 4.320 -0.000 0.000 0.300 241 A C -1.142 176.327 177.584 -0.192 0.000 1.048 241 A CA -0.489 51.463 52.037 -0.142 0.000 0.696 241 A CB 1.373 20.239 19.000 -0.223 0.000 1.278 241 A HN 0.848 nan 8.150 nan 0.000 0.405 242 L N -0.162 120.856 121.223 -0.342 0.000 2.333 242 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 242 L C -1.423 175.104 176.870 -0.571 0.000 1.014 242 L CA -0.493 54.126 54.840 -0.370 0.000 0.820 242 L CB 2.226 44.089 42.059 -0.328 0.000 1.352 242 L HN 0.837 nan 8.230 nan 0.000 0.421 243 W N 0.473 121.651 121.300 -0.203 0.000 2.361 243 W HA 0.637 5.297 4.660 -0.000 0.000 0.314 243 W C 0.383 176.644 176.519 -0.430 0.000 1.041 243 W CA -0.502 56.676 57.345 -0.278 0.000 1.241 243 W CB 1.922 31.276 29.460 -0.176 0.000 1.279 243 W HN 0.435 nan 8.180 nan 0.000 0.436 244 G N 2.543 110.929 108.800 -0.690 0.000 2.434 244 G HA2 0.679 4.639 3.960 -0.000 0.000 0.330 244 G HA3 0.679 4.639 3.960 -0.000 0.000 0.330 244 G C -2.013 172.453 174.900 -0.724 0.000 1.155 244 G CA -0.722 43.783 45.100 -0.993 0.000 0.917 244 G HN 0.402 nan 8.290 nan 0.000 0.493 245 L N 1.780 122.848 121.223 -0.259 0.000 2.441 245 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 245 L C -0.012 176.965 176.870 0.177 0.000 0.973 245 L CA -0.926 53.986 54.840 0.119 0.000 0.842 245 L CB 1.621 43.855 42.059 0.291 0.000 1.239 245 L HN 0.759 nan 8.230 nan 0.000 0.406 246 D N 4.052 124.625 120.400 0.289 0.000 2.419 246 D HA -0.050 4.590 4.640 -0.000 0.000 0.236 246 D C 0.860 177.253 176.300 0.154 0.000 1.165 246 D CA -0.014 54.106 54.000 0.201 0.000 0.882 246 D CB 0.987 41.904 40.800 0.196 0.000 1.201 246 D HN 0.805 nan 8.370 nan 0.000 0.443 247 R N 1.180 121.734 120.500 0.090 0.000 2.127 247 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 247 R C 1.679 178.071 176.300 0.153 0.000 1.134 247 R CA 1.122 57.278 56.100 0.093 0.000 0.975 247 R CB -0.827 29.494 30.300 0.035 0.000 0.865 247 R HN 0.348 nan 8.270 nan 0.000 0.447 248 V N 1.684 121.667 119.914 0.114 0.000 2.261 248 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 248 V C 2.269 178.423 176.094 0.099 0.000 1.047 248 V CA 2.441 64.796 62.300 0.092 0.000 1.015 248 V CB -0.714 31.148 31.823 0.065 0.000 0.642 248 V HN 0.487 nan 8.190 nan 0.000 0.446 249 T N -0.005 114.618 114.554 0.115 0.000 2.833 249 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 249 T C 1.629 176.386 174.700 0.094 0.000 1.054 249 T CA 1.806 63.960 62.100 0.091 0.000 1.135 249 T CB -0.397 68.537 68.868 0.109 0.000 0.869 249 T HN 0.422 nan 8.240 nan 0.000 0.466 250 F N 2.176 122.128 119.950 0.005 0.000 2.051 250 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 250 F C 2.481 178.249 175.800 -0.053 0.000 1.122 250 F CA 1.314 59.295 58.000 -0.033 0.000 1.201 250 F CB -0.112 38.861 39.000 -0.045 0.000 0.978 250 F HN -0.115 nan 8.300 nan 0.000 0.472 251 R N -0.239 120.356 120.500 0.158 0.000 2.152 251 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 251 R C 2.402 178.673 176.300 -0.049 0.000 1.117 251 R CA 1.236 57.361 56.100 0.041 0.000 0.981 251 R CB -0.422 29.941 30.300 0.105 0.000 0.870 251 R HN 0.318 nan 8.270 nan 0.000 0.451 252 R N 0.584 121.065 120.500 -0.032 0.000 2.115 252 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 252 R C 1.636 177.886 176.300 -0.084 0.000 1.100 252 R CA 1.138 57.213 56.100 -0.042 0.000 0.980 252 R CB 0.207 30.497 30.300 -0.017 0.000 0.875 252 R HN 0.196 nan 8.270 nan 0.000 0.445 253 I N -0.758 119.730 120.570 -0.137 0.000 3.345 253 I HA -0.061 4.109 4.170 -0.000 0.000 0.258 253 I C 1.801 177.775 176.117 -0.239 0.000 1.134 253 I CA -0.148 61.055 61.300 -0.162 0.000 1.457 253 I CB -0.047 37.864 38.000 -0.147 0.000 1.425 253 I HN -0.030 nan 8.210 nan 0.000 0.461 254 I N 1.222 121.540 120.570 -0.420 0.000 2.142 254 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 254 I C 2.677 178.532 176.117 -0.437 0.000 1.078 254 I CA 1.594 62.565 61.300 -0.549 0.000 1.343 254 I CB -1.081 36.190 38.000 -1.216 0.000 1.046 254 I HN 0.049 nan 8.210 nan 0.000 0.405 255 V N 1.517 121.159 119.914 -0.453 0.000 2.407 255 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 255 V C 2.651 178.667 176.094 -0.130 0.000 1.055 255 V CA 1.632 63.794 62.300 -0.230 0.000 1.049 255 V CB -0.798 30.946 31.823 -0.132 0.000 0.662 255 V HN 0.427 nan 8.190 nan 0.000 0.455 256 K N 1.111 121.434 120.400 -0.128 0.000 2.057 256 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 256 K C 1.911 178.468 176.600 -0.073 0.000 1.050 256 K CA 1.920 58.159 56.287 -0.080 0.000 0.935 256 K CB -0.642 31.814 32.500 -0.074 0.000 0.715 256 K HN 0.597 nan 8.250 nan 0.000 0.439 257 N N 0.499 119.141 118.700 -0.097 0.000 2.244 257 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 257 N C 1.126 176.610 175.510 -0.044 0.000 1.016 257 N CA 0.782 53.790 53.050 -0.069 0.000 0.866 257 N CB -0.003 38.436 38.487 -0.080 0.000 0.980 257 N HN 0.158 nan 8.380 nan 0.000 0.430 258 N N 1.099 119.763 118.700 -0.059 0.000 2.244 258 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 258 N C 1.625 177.141 175.510 0.011 0.000 1.016 258 N CA 0.998 54.038 53.050 -0.016 0.000 0.866 258 N CB -0.468 38.001 38.487 -0.031 0.000 0.980 258 N HN 0.328 nan 8.380 nan 0.000 0.430 259 A N 1.140 123.957 122.820 -0.005 0.000 1.902 259 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 259 A C 2.150 179.734 177.584 0.001 0.000 1.181 259 A CA 1.542 53.582 52.037 0.005 0.000 0.623 259 A CB -0.459 18.538 19.000 -0.005 0.000 0.818 259 A HN 0.317 nan 8.150 nan 0.000 0.443 260 K N -0.173 120.220 120.400 -0.011 0.000 2.057 260 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 260 K C 2.112 178.698 176.600 -0.023 0.000 1.049 260 K CA 1.766 58.039 56.287 -0.023 0.000 0.931 260 K CB -0.212 32.272 32.500 -0.027 0.000 0.714 260 K HN 0.391 nan 8.250 nan 0.000 0.440 261 K N 0.655 121.067 120.400 0.021 0.000 2.097 261 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 261 K C 2.342 179.003 176.600 0.102 0.000 1.049 261 K CA 1.320 57.661 56.287 0.090 0.000 0.933 261 K CB -0.051 32.541 32.500 0.154 0.000 0.717 261 K HN 0.094 nan 8.250 nan 0.000 0.442 262 R N 0.923 121.471 120.500 0.079 0.000 2.096 262 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 262 R C 1.727 178.051 176.300 0.041 0.000 1.127 262 R CA 1.648 57.798 56.100 0.084 0.000 0.968 262 R CB 0.086 30.425 30.300 0.066 0.000 0.861 262 R HN 0.063 nan 8.270 nan 0.000 0.440 263 K N -0.352 120.044 120.400 -0.007 0.000 2.217 263 K HA -0.063 4.256 4.320 -0.000 0.000 0.202 263 K C 2.038 178.582 176.600 -0.093 0.000 1.051 263 K CA 1.400 57.666 56.287 -0.035 0.000 0.952 263 K CB 0.046 32.522 32.500 -0.041 0.000 0.736 263 K HN 0.278 nan 8.250 nan 0.000 0.453 264 M N -1.094 118.383 119.600 -0.205 0.000 2.287 264 M HA -0.058 4.422 4.480 -0.000 0.000 0.266 264 M C 0.931 176.950 176.300 -0.468 0.000 1.079 264 M CA 1.568 56.592 55.300 -0.460 0.000 1.146 264 M CB 0.206 32.287 32.600 -0.865 0.000 1.374 264 M HN 0.146 nan 8.290 nan 0.000 0.435 265 Y N -1.432 118.918 120.300 0.083 0.000 2.426 265 Y HA 0.141 4.691 4.550 -0.000 0.000 0.249 265 Y C 2.058 178.057 175.900 0.166 0.000 1.103 265 Y CA -0.296 57.897 58.100 0.155 0.000 1.256 265 Y CB 0.029 38.596 38.460 0.178 0.000 1.208 265 Y HN 0.200 nan 8.280 nan 0.000 0.519 266 E N 0.825 121.159 120.200 0.223 0.000 2.065 266 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 266 E C 2.272 178.952 176.600 0.134 0.000 1.016 266 E CA 1.892 58.382 56.400 0.149 0.000 0.818 266 E CB -0.144 29.611 29.700 0.091 0.000 0.749 266 E HN 0.261 nan 8.360 nan 0.000 0.453 267 S N -0.823 114.958 115.700 0.136 0.000 2.359 267 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 267 S C 1.645 176.349 174.600 0.174 0.000 1.035 267 S CA 1.341 59.615 58.200 0.123 0.000 1.018 267 S CB -0.593 62.673 63.200 0.110 0.000 0.876 267 S HN 0.499 nan 8.310 nan 0.000 0.448 268 F N 1.844 121.848 119.950 0.090 0.000 2.126 268 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 268 F C 1.835 177.677 175.800 0.070 0.000 1.096 268 F CA 1.399 59.459 58.000 0.102 0.000 1.255 268 F CB -0.440 38.665 39.000 0.176 0.000 0.997 268 F HN 0.234 nan 8.300 nan 0.000 0.479 269 I N 0.017 120.585 120.570 -0.004 0.000 2.353 269 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 269 I C 2.192 178.197 176.117 -0.187 0.000 1.119 269 I CA 1.220 62.417 61.300 -0.172 0.000 1.417 269 I CB -0.473 37.523 38.000 -0.007 0.000 1.078 269 I HN 0.168 nan 8.210 nan 0.000 0.421 270 E N 0.372 120.520 120.200 -0.086 0.000 2.204 270 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 270 E C 2.173 178.704 176.600 -0.114 0.000 0.989 270 E CA 1.567 57.916 56.400 -0.085 0.000 0.824 270 E CB -0.065 29.618 29.700 -0.030 0.000 0.756 270 E HN 0.494 nan 8.360 nan 0.000 0.477 271 S N 0.418 116.045 115.700 -0.121 0.000 2.527 271 S HA 0.022 4.492 4.470 -0.000 0.000 0.222 271 S C 0.970 175.464 174.600 -0.176 0.000 0.985 271 S CA -0.184 57.951 58.200 -0.108 0.000 0.921 271 S CB -0.283 62.897 63.200 -0.034 0.000 0.772 271 S HN 0.052 nan 8.310 nan 0.000 0.529 272 L N 2.270 123.301 121.223 -0.319 0.000 2.477 272 L HA 0.203 4.542 4.340 -0.000 0.000 0.272 272 L C -1.449 175.242 176.870 -0.298 0.000 1.157 272 L CA -1.515 53.097 54.840 -0.379 0.000 0.889 272 L CB 0.343 41.992 42.059 -0.684 0.000 1.158 272 L HN 0.077 nan 8.230 nan 0.000 0.473 273 P HA -0.229 nan 4.420 nan 0.000 0.216 273 P C 1.344 178.659 177.300 0.026 0.000 1.153 273 P CA 1.468 64.568 63.100 -0.000 0.000 0.858 273 P CB 0.056 31.817 31.700 0.101 0.000 0.789 274 F N -1.965 118.031 119.950 0.076 0.000 2.604 274 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 274 F C 1.391 177.203 175.800 0.020 0.000 1.131 274 F CA 0.759 58.810 58.000 0.085 0.000 1.457 274 F CB -1.344 37.778 39.000 0.205 0.000 1.095 274 F HN -0.194 nan 8.300 nan 0.000 0.574 275 L N 0.298 121.211 121.223 -0.517 0.000 2.607 275 L HA 0.155 4.494 4.340 -0.000 0.000 0.228 275 L C 1.759 178.515 176.870 -0.190 0.000 1.123 275 L CA -0.035 54.585 54.840 -0.367 0.000 0.890 275 L CB -0.381 41.373 42.059 -0.508 0.000 1.103 275 L HN -0.004 nan 8.230 nan 0.000 0.468 276 K N 0.105 120.426 120.400 -0.132 0.000 2.362 276 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 276 K C 1.993 178.558 176.600 -0.058 0.000 1.046 276 K CA 0.639 56.877 56.287 -0.081 0.000 0.952 276 K CB -0.008 32.462 32.500 -0.050 0.000 0.753 276 K HN 0.177 nan 8.250 nan 0.000 0.466 277 S N 0.826 116.497 115.700 -0.049 0.000 2.453 277 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 277 S C 1.038 175.604 174.600 -0.056 0.000 1.005 277 S CA 0.353 58.528 58.200 -0.041 0.000 0.949 277 S CB -0.029 63.154 63.200 -0.029 0.000 0.774 277 S HN 0.174 nan 8.310 nan 0.000 0.510 278 L N 1.995 123.174 121.223 -0.073 0.000 2.418 278 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 278 L C 0.603 177.434 176.870 -0.065 0.000 1.143 278 L CA -0.683 54.111 54.840 -0.076 0.000 0.809 278 L CB 0.313 42.318 42.059 -0.090 0.000 1.124 278 L HN 0.095 nan 8.230 nan 0.000 0.456 279 E N 0.745 120.909 120.200 -0.061 0.000 2.398 279 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 279 E C 0.853 177.420 176.600 -0.055 0.000 1.046 279 E CA 0.020 56.389 56.400 -0.053 0.000 0.908 279 E CB 1.536 31.204 29.700 -0.052 0.000 0.963 279 E HN 0.447 nan 8.360 nan 0.000 0.431 280 V N 3.311 123.196 119.914 -0.048 0.000 2.380 280 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 280 V C 2.121 178.187 176.094 -0.046 0.000 1.063 280 V CA 2.854 65.127 62.300 -0.045 0.000 1.055 280 V CB -0.406 31.395 31.823 -0.035 0.000 0.657 280 V HN 0.770 nan 8.190 nan 0.000 0.455 281 S N -0.807 114.862 115.700 -0.051 0.000 2.406 281 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 281 S C 1.713 176.270 174.600 -0.073 0.000 1.020 281 S CA 1.367 59.530 58.200 -0.062 0.000 0.965 281 S CB -0.495 62.663 63.200 -0.071 0.000 0.798 281 S HN 0.803 nan 8.310 nan 0.000 0.488 282 E N 1.212 121.370 120.200 -0.069 0.000 2.107 282 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 282 E C 2.431 178.997 176.600 -0.056 0.000 0.982 282 E CA 0.589 56.947 56.400 -0.070 0.000 0.809 282 E CB -0.138 29.519 29.700 -0.072 0.000 0.756 282 E HN 0.487 nan 8.360 nan 0.000 0.459 283 R N 0.290 120.756 120.500 -0.057 0.000 2.092 283 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 283 R C 2.083 178.369 176.300 -0.023 0.000 1.119 283 R CA 0.764 56.832 56.100 -0.053 0.000 0.970 283 R CB -0.155 30.104 30.300 -0.069 0.000 0.864 283 R HN 0.110 nan 8.270 nan 0.000 0.440 284 L N 1.172 122.384 121.223 -0.018 0.000 2.201 284 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 284 L C 1.914 178.805 176.870 0.035 0.000 1.105 284 L CA 1.655 56.501 54.840 0.010 0.000 0.775 284 L CB -0.406 41.653 42.059 0.001 0.000 0.913 284 L HN 0.035 nan 8.230 nan 0.000 0.440 285 K N -1.187 119.221 120.400 0.013 0.000 2.288 285 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 285 K C 2.031 178.687 176.600 0.093 0.000 1.048 285 K CA 0.527 56.850 56.287 0.061 0.000 0.956 285 K CB -0.028 32.469 32.500 -0.005 0.000 0.746 285 K HN 0.131 nan 8.250 nan 0.000 0.461 286 V N 1.112 121.058 119.914 0.054 0.000 2.407 286 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 286 V C 2.195 178.341 176.094 0.086 0.000 1.055 286 V CA 1.477 63.815 62.300 0.063 0.000 1.049 286 V CB -0.302 31.542 31.823 0.036 0.000 0.662 286 V HN 0.072 nan 8.190 nan 0.000 0.455 287 V N 0.111 120.080 119.914 0.093 0.000 2.392 287 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 287 V C 2.231 178.395 176.094 0.116 0.000 1.059 287 V CA 2.071 64.441 62.300 0.118 0.000 1.051 287 V CB -0.762 31.142 31.823 0.135 0.000 0.658 287 V HN 0.560 nan 8.190 nan 0.000 0.455 288 D N 0.535 121.009 120.400 0.124 0.000 2.178 288 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 288 D C 1.842 178.188 176.300 0.077 0.000 0.980 288 D CA 1.855 55.923 54.000 0.113 0.000 0.842 288 D CB -0.028 40.882 40.800 0.183 0.000 0.948 288 D HN 0.592 nan 8.370 nan 0.000 0.472 289 V N -0.910 119.056 119.914 0.087 0.000 3.578 289 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 289 V C 0.921 177.045 176.094 0.051 0.000 1.376 289 V CA -0.527 61.813 62.300 0.067 0.000 1.083 289 V CB -0.870 31.007 31.823 0.090 0.000 0.911 289 V HN 0.029 nan 8.190 nan 0.000 0.433 290 I N -0.258 120.342 120.570 0.049 0.000 2.612 290 I HA 0.889 5.059 4.170 -0.000 0.000 0.295 290 I C 0.383 176.503 176.117 0.005 0.000 1.011 290 I CA -0.201 61.112 61.300 0.022 0.000 1.326 290 I CB 1.088 39.093 38.000 0.008 0.000 1.427 290 I HN 0.094 nan 8.210 nan 0.000 0.537 291 G N 2.416 111.206 108.800 -0.017 0.000 2.571 291 G HA2 0.558 4.518 3.960 -0.000 0.000 0.304 291 G HA3 0.558 4.518 3.960 -0.000 0.000 0.304 291 G C -1.000 173.890 174.900 -0.017 0.000 1.314 291 G CA -0.559 44.539 45.100 -0.003 0.000 0.975 291 G HN 0.663 nan 8.290 nan 0.000 0.485 292 T N 1.691 116.249 114.554 0.006 0.000 2.845 292 T HA 0.468 4.817 4.350 -0.000 0.000 0.288 292 T C -0.136 174.573 174.700 0.015 0.000 0.980 292 T CA -0.146 61.960 62.100 0.009 0.000 1.071 292 T CB 0.877 69.785 68.868 0.066 0.000 0.941 292 T HN 0.348 nan 8.240 nan 0.000 0.487 293 K N 2.223 122.637 120.400 0.024 0.000 2.471 293 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 293 K C -0.787 175.712 176.600 -0.169 0.000 0.938 293 K CA -0.891 55.348 56.287 -0.081 0.000 0.796 293 K CB 2.312 34.821 32.500 0.014 0.000 1.161 293 K HN 0.486 nan 8.250 nan 0.000 0.425 294 V N 0.353 120.085 119.914 -0.303 0.000 2.581 294 V HA 0.644 4.764 4.120 -0.000 0.000 0.303 294 V C -1.317 174.510 176.094 -0.445 0.000 1.041 294 V CA -0.507 61.666 62.300 -0.210 0.000 0.907 294 V CB 0.722 32.500 31.823 -0.074 0.000 0.994 294 V HN 0.644 nan 8.190 nan 0.000 0.442 295 Y N 2.131 122.453 120.300 0.037 0.000 2.512 295 Y HA 0.590 5.140 4.550 -0.000 0.000 0.348 295 Y C 0.382 176.293 175.900 0.019 0.000 0.990 295 Y CA -0.913 57.201 58.100 0.024 0.000 1.033 295 Y CB 2.018 40.484 38.460 0.010 0.000 1.259 295 Y HN 0.674 nan 8.280 nan 0.000 0.461 296 N N 0.531 119.335 118.700 0.172 0.000 2.476 296 N HA 0.095 4.835 4.740 -0.000 0.000 0.276 296 N C -1.216 174.352 175.510 0.097 0.000 1.204 296 N CA -0.686 52.425 53.050 0.102 0.000 0.974 296 N CB 0.914 39.442 38.487 0.068 0.000 1.204 296 N HN 0.766 nan 8.380 nan 0.000 0.543 297 D N -0.968 119.470 120.400 0.062 0.000 2.531 297 D HA 0.205 4.845 4.640 -0.000 0.000 0.239 297 D C 1.202 177.531 176.300 0.048 0.000 1.144 297 D CA 1.717 55.744 54.000 0.044 0.000 0.869 297 D CB 0.066 40.882 40.800 0.026 0.000 1.160 297 D HN 0.701 nan 8.370 nan 0.000 0.484 298 G N 2.982 111.811 108.800 0.049 0.000 2.241 298 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 298 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 298 G C 0.292 175.274 174.900 0.137 0.000 0.998 298 G CA 0.136 45.275 45.100 0.065 0.000 0.621 298 G HN 0.616 nan 8.290 nan 0.000 0.519 299 E N 1.047 121.312 120.200 0.108 0.000 2.413 299 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 299 E C 0.494 177.071 176.600 -0.037 0.000 1.015 299 E CA -0.016 56.440 56.400 0.093 0.000 0.916 299 E CB 0.496 30.297 29.700 0.167 0.000 0.947 299 E HN 0.494 nan 8.360 nan 0.000 0.440 300 Q N 3.092 122.814 119.800 -0.130 0.000 2.288 300 Q HA 0.105 4.445 4.340 -0.000 0.000 0.258 300 Q C 0.483 176.240 176.000 -0.405 0.000 0.957 300 Q CA -0.130 55.364 55.803 -0.515 0.000 0.919 300 Q CB 0.705 29.213 28.738 -0.383 0.000 1.185 300 Q HN 0.629 nan 8.270 nan 0.000 0.408 301 I N 4.664 124.880 120.570 -0.589 0.000 2.494 301 I HA 0.047 4.217 4.170 -0.000 0.000 0.250 301 I C 0.739 176.647 176.117 -0.349 0.000 1.112 301 I CA 0.589 61.493 61.300 -0.661 0.000 1.438 301 I CB 0.305 37.763 38.000 -0.904 0.000 1.111 301 I HN 0.612 nan 8.210 nan 0.000 0.431 302 I N -2.178 118.206 120.570 -0.310 0.000 2.918 302 I HA 0.759 4.929 4.170 -0.000 0.000 0.301 302 I C -1.126 174.900 176.117 -0.152 0.000 1.312 302 I CA -1.057 60.159 61.300 -0.141 0.000 1.007 302 I CB 2.136 40.110 38.000 -0.043 0.000 1.281 302 I HN -0.229 nan 8.210 nan 0.000 0.440 303 A N 3.403 126.179 122.820 -0.072 0.000 2.350 303 A HA 0.534 4.854 4.320 -0.000 0.000 0.324 303 A C -0.469 177.101 177.584 -0.023 0.000 1.118 303 A CA -0.632 51.372 52.037 -0.055 0.000 0.783 303 A CB 1.594 20.573 19.000 -0.034 0.000 1.236 303 A HN 0.857 nan 8.150 nan 0.000 0.457 304 Q N 0.585 120.373 119.800 -0.020 0.000 2.349 304 Q HA 0.347 4.687 4.340 -0.000 0.000 0.287 304 Q C 1.289 177.285 176.000 -0.007 0.000 1.044 304 Q CA 1.732 57.527 55.803 -0.013 0.000 0.918 304 Q CB 0.244 28.972 28.738 -0.016 0.000 1.242 304 Q HN 1.932 nan 8.270 nan 0.000 0.405 305 G N 3.043 111.841 108.800 -0.003 0.000 2.234 305 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 305 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 305 G C 0.012 174.916 174.900 0.007 0.000 0.987 305 G CA 0.244 45.344 45.100 -0.000 0.000 0.625 305 G HN 0.741 nan 8.290 nan 0.000 0.532 306 D N 1.276 121.683 120.400 0.010 0.000 2.339 306 D HA 0.511 5.151 4.640 -0.000 0.000 0.245 306 D C 1.301 177.615 176.300 0.024 0.000 1.115 306 D CA 0.600 54.611 54.000 0.018 0.000 0.917 306 D CB 1.040 41.853 40.800 0.020 0.000 1.192 306 D HN 0.510 nan 8.370 nan 0.000 0.428 307 S N 0.516 116.233 115.700 0.027 0.000 2.593 307 S HA 0.586 5.056 4.470 -0.000 0.000 0.269 307 S C -0.210 174.410 174.600 0.035 0.000 1.334 307 S CA -0.840 57.376 58.200 0.027 0.000 1.015 307 S CB 1.417 64.634 63.200 0.028 0.000 0.912 307 S HN 0.522 nan 8.310 nan 0.000 0.541 308 A N 1.101 123.936 122.820 0.025 0.000 2.342 308 A HA 0.687 5.007 4.320 -0.000 0.000 0.323 308 A C -0.100 177.486 177.584 0.003 0.000 1.125 308 A CA -0.542 51.510 52.037 0.025 0.000 0.785 308 A CB 1.026 20.035 19.000 0.015 0.000 1.221 308 A HN 0.967 nan 8.150 nan 0.000 0.463 309 D N -0.332 120.071 120.400 0.005 0.000 2.516 309 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 309 D C -0.123 176.139 176.300 -0.063 0.000 1.246 309 D CA 0.198 54.188 54.000 -0.017 0.000 0.808 309 D CB 0.515 41.327 40.800 0.020 0.000 1.147 309 D HN 0.221 nan 8.370 nan 0.000 0.527 310 S N -0.298 115.340 115.700 -0.103 0.000 2.570 310 S HA 0.608 5.078 4.470 -0.000 0.000 0.286 310 S C -1.788 172.613 174.600 -0.332 0.000 1.099 310 S CA -0.828 57.202 58.200 -0.283 0.000 0.913 310 S CB 1.595 64.482 63.200 -0.522 0.000 1.085 310 S HN 0.238 nan 8.310 nan 0.000 0.480 311 F N 2.687 122.292 119.950 -0.575 0.000 2.482 311 F HA 0.779 5.306 4.527 -0.000 0.000 0.331 311 F C -1.774 173.681 175.800 -0.574 0.000 1.115 311 F CA -1.225 56.499 58.000 -0.460 0.000 0.955 311 F CB 0.533 39.337 39.000 -0.327 0.000 1.136 311 F HN 0.462 nan 8.300 nan 0.000 0.452 312 F N 6.036 125.321 119.950 -1.107 0.000 2.522 312 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 312 F C -0.522 174.709 175.800 -0.949 0.000 1.077 312 F CA -0.920 56.481 58.000 -0.997 0.000 0.944 312 F CB 1.814 40.038 39.000 -1.293 0.000 1.175 312 F HN 0.205 nan 8.300 nan 0.000 0.468 313 I N 2.705 123.154 120.570 -0.202 0.000 2.478 313 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 313 I C -0.982 175.266 176.117 0.219 0.000 1.042 313 I CA -0.964 60.370 61.300 0.057 0.000 1.067 313 I CB 1.890 40.008 38.000 0.196 0.000 1.233 313 I HN 0.188 nan 8.210 nan 0.000 0.431 314 V N 6.257 126.347 119.914 0.292 0.000 2.529 314 V HA 0.024 4.144 4.120 -0.000 0.000 0.292 314 V C 1.130 177.397 176.094 0.287 0.000 1.028 314 V CA 0.307 62.779 62.300 0.287 0.000 1.074 314 V CB 1.015 32.991 31.823 0.255 0.000 0.958 314 V HN 0.826 nan 8.190 nan 0.000 0.481 315 E N 2.793 123.094 120.200 0.169 0.000 2.132 315 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 315 E C 0.595 177.172 176.600 -0.039 0.000 0.951 315 E CA 0.943 57.336 56.400 -0.012 0.000 0.843 315 E CB 0.939 30.604 29.700 -0.058 0.000 0.807 315 E HN 0.842 nan 8.360 nan 0.000 0.467 316 S N -1.471 114.250 115.700 0.035 0.000 2.550 316 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 316 S C 0.111 174.746 174.600 0.059 0.000 1.145 316 S CA -0.214 58.005 58.200 0.032 0.000 0.852 316 S CB 2.079 65.285 63.200 0.010 0.000 1.119 316 S HN 0.449 nan 8.310 nan 0.000 0.465 317 G N 0.739 109.567 108.800 0.047 0.000 2.610 317 G HA2 0.181 4.141 3.960 -0.000 0.000 0.304 317 G HA3 0.181 4.141 3.960 -0.000 0.000 0.304 317 G C -0.939 173.981 174.900 0.034 0.000 1.309 317 G CA -0.123 45.002 45.100 0.042 0.000 0.906 317 G HN 1.246 nan 8.290 nan 0.000 0.521 318 E N -1.363 118.844 120.200 0.012 0.000 2.256 318 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 318 E C -1.019 175.546 176.600 -0.060 0.000 0.877 318 E CA -0.924 55.466 56.400 -0.016 0.000 0.757 318 E CB 2.168 31.857 29.700 -0.019 0.000 1.183 318 E HN 0.667 nan 8.360 nan 0.000 0.418 319 V N 4.564 124.408 119.914 -0.117 0.000 2.417 319 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 319 V C -0.060 175.883 176.094 -0.252 0.000 1.024 319 V CA -0.704 61.452 62.300 -0.241 0.000 0.861 319 V CB 1.554 33.112 31.823 -0.441 0.000 0.985 319 V HN 0.643 nan 8.190 nan 0.000 0.436 320 R N 4.923 125.294 120.500 -0.216 0.000 2.294 320 R HA 0.544 4.884 4.340 -0.000 0.000 0.319 320 R C -1.153 175.029 176.300 -0.197 0.000 0.984 320 R CA -0.632 55.367 56.100 -0.169 0.000 0.861 320 R CB 0.869 31.106 30.300 -0.105 0.000 1.104 320 R HN 0.542 nan 8.270 nan 0.000 0.451 321 I N 4.719 125.172 120.570 -0.196 0.000 2.336 321 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 321 I C 0.389 176.446 176.117 -0.099 0.000 0.991 321 I CA -0.266 60.923 61.300 -0.186 0.000 1.227 321 I CB 1.311 39.183 38.000 -0.214 0.000 1.366 321 I HN 0.711 nan 8.210 nan 0.000 0.466 322 T N 3.939 118.457 114.554 -0.059 0.000 2.916 322 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 322 T C -0.468 174.229 174.700 -0.005 0.000 1.064 322 T CA -0.886 61.202 62.100 -0.021 0.000 1.011 322 T CB 2.905 71.763 68.868 -0.016 0.000 1.152 322 T HN 0.556 nan 8.240 nan 0.000 0.510 323 M N 1.122 120.738 119.600 0.028 0.000 2.371 323 M HA 0.458 4.938 4.480 -0.000 0.000 0.287 323 M C -1.802 174.494 176.300 -0.007 0.000 1.149 323 M CA -0.673 54.639 55.300 0.021 0.000 0.929 323 M CB 2.200 34.844 32.600 0.073 0.000 1.683 323 M HN 0.622 nan 8.290 nan 0.000 0.470 324 K N 4.226 124.587 120.400 -0.064 0.000 2.276 324 K HA 0.418 4.738 4.320 -0.000 0.000 0.285 324 K C -0.186 176.272 176.600 -0.237 0.000 1.062 324 K CA -0.571 55.652 56.287 -0.107 0.000 0.918 324 K CB 1.095 33.550 32.500 -0.076 0.000 1.055 324 K HN 0.689 nan 8.250 nan 0.000 0.477 335 G N -0.372 108.408 108.800 -0.035 0.000 2.664 335 G HA2 0.465 4.425 3.960 -0.000 0.000 0.242 335 G HA3 0.465 4.425 3.960 -0.000 0.000 0.242 335 G C -0.037 174.850 174.900 -0.023 0.000 1.225 335 G CA 0.084 45.169 45.100 -0.025 0.000 0.849 335 G HN 0.615 nan 8.290 nan 0.000 0.581 336 A N -0.061 122.747 122.820 -0.020 0.000 2.366 336 A HA 0.550 4.870 4.320 -0.000 0.000 0.272 336 A C -0.117 177.476 177.584 0.015 0.000 1.135 336 A CA -0.309 51.721 52.037 -0.012 0.000 0.804 336 A CB 0.791 19.772 19.000 -0.032 0.000 1.064 336 A HN 0.807 nan 8.150 nan 0.000 0.499 337 V N 3.060 123.011 119.914 0.061 0.000 2.448 337 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 337 V C 0.353 176.483 176.094 0.059 0.000 1.025 337 V CA -0.672 61.688 62.300 0.101 0.000 0.859 337 V CB 1.477 33.468 31.823 0.279 0.000 0.988 337 V HN 1.032 nan 8.190 nan 0.000 0.431 338 E N 3.899 124.104 120.200 0.009 0.000 2.366 338 E HA 0.200 4.550 4.350 -0.000 0.000 0.266 338 E C 0.568 177.150 176.600 -0.030 0.000 1.015 338 E CA -0.041 56.345 56.400 -0.023 0.000 0.906 338 E CB 0.731 30.406 29.700 -0.041 0.000 0.979 338 E HN 0.774 nan 8.360 nan 0.000 0.443 339 I N 1.165 121.710 120.570 -0.041 0.000 4.327 339 I HA 0.578 4.748 4.170 -0.000 0.000 0.331 339 I C 0.082 176.161 176.117 -0.064 0.000 1.348 339 I CA -0.460 60.807 61.300 -0.056 0.000 1.152 339 I CB 0.833 38.809 38.000 -0.040 0.000 1.151 339 I HN 0.367 nan 8.210 nan 0.000 0.410 340 A N 1.872 124.647 122.820 -0.076 0.000 2.569 340 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 340 A C -1.253 176.269 177.584 -0.103 0.000 1.032 340 A CA -0.829 51.161 52.037 -0.078 0.000 0.669 340 A CB 1.077 20.030 19.000 -0.078 0.000 1.290 340 A HN 0.431 nan 8.150 nan 0.000 0.422 341 R N -0.213 120.232 120.500 -0.091 0.000 2.686 341 R HA 0.806 5.146 4.340 -0.000 0.000 0.283 341 R C -1.443 174.800 176.300 -0.095 0.000 0.978 341 R CA -0.505 55.532 56.100 -0.106 0.000 0.897 341 R CB 1.415 31.671 30.300 -0.074 0.000 1.192 341 R HN 0.733 nan 8.270 nan 0.000 0.457 342 C N 3.973 123.202 119.300 -0.118 0.000 2.408 342 C HA 0.630 5.090 4.460 -0.000 0.000 0.321 342 C C -0.316 174.671 174.990 -0.006 0.000 1.245 342 C CA -0.706 58.276 59.018 -0.059 0.000 1.523 342 C CB 0.889 28.590 27.740 -0.066 0.000 2.178 342 C HN 0.627 nan 8.230 nan 0.000 0.488 343 L N 1.544 122.791 121.223 0.040 0.000 2.260 343 L HA 0.592 4.932 4.340 -0.000 0.000 0.265 343 L C 0.633 177.582 176.870 0.131 0.000 1.015 343 L CA -0.807 54.074 54.840 0.068 0.000 0.826 343 L CB 0.370 42.462 42.059 0.054 0.000 1.373 343 L HN 0.746 nan 8.230 nan 0.000 0.450 344 R N 0.056 120.643 120.500 0.145 0.000 2.481 344 R HA 0.140 4.480 4.340 -0.000 0.000 0.291 344 R C 0.861 177.349 176.300 0.314 0.000 0.934 344 R CA 1.379 57.614 56.100 0.225 0.000 1.116 344 R CB -0.184 30.219 30.300 0.171 0.000 0.895 344 R HN 0.871 nan 8.270 nan 0.000 0.410 345 G N 2.543 111.621 108.800 0.463 0.000 2.213 345 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 345 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 345 G C -0.091 175.011 174.900 0.337 0.000 0.991 345 G CA 0.156 45.482 45.100 0.376 0.000 0.629 345 G HN 0.614 nan 8.290 nan 0.000 0.517 346 Q N -0.228 119.727 119.800 0.258 0.000 2.214 346 Q HA 0.639 4.979 4.340 -0.000 0.000 0.251 346 Q C -0.145 175.953 176.000 0.165 0.000 0.936 346 Q CA -0.836 55.052 55.803 0.142 0.000 0.894 346 Q CB 1.192 29.956 28.738 0.043 0.000 1.252 346 Q HN 0.673 nan 8.270 nan 0.000 0.448 347 Y N -0.465 119.860 120.300 0.041 0.000 2.587 347 Y HA 0.815 5.365 4.550 -0.000 0.000 0.337 347 Y C -0.887 175.075 175.900 0.103 0.000 1.065 347 Y CA -1.770 56.271 58.100 -0.098 0.000 1.126 347 Y CB 1.004 39.236 38.460 -0.379 0.000 1.279 347 Y HN 0.598 nan 8.280 nan 0.000 0.489 348 F N -2.255 117.782 119.950 0.145 0.000 2.741 348 F HA 0.692 5.219 4.527 -0.000 0.000 0.311 348 F C 0.255 176.163 175.800 0.181 0.000 1.149 348 F CA -1.293 56.801 58.000 0.157 0.000 0.930 348 F CB 1.492 40.482 39.000 -0.016 0.000 1.312 348 F HN 1.090 nan 8.300 nan 0.000 0.450 349 G N 0.790 109.773 108.800 0.306 0.000 2.132 349 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 349 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 349 G C 0.568 175.577 174.900 0.181 0.000 0.989 349 G CA 0.436 45.662 45.100 0.210 0.000 0.676 349 G HN 1.208 nan 8.290 nan 0.000 0.522 350 E N -0.056 120.315 120.200 0.285 0.000 2.307 350 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 350 E C 2.285 178.942 176.600 0.095 0.000 0.975 350 E CA 0.725 57.217 56.400 0.154 0.000 0.878 350 E CB -0.443 29.431 29.700 0.291 0.000 0.845 350 E HN 0.673 nan 8.360 nan 0.000 0.488 351 L N 1.902 123.244 121.223 0.199 0.000 2.042 351 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 351 L C 2.500 179.421 176.870 0.086 0.000 1.076 351 L CA 2.380 57.329 54.840 0.182 0.000 0.749 351 L CB -0.886 41.299 42.059 0.210 0.000 0.893 351 L HN 0.186 nan 8.230 nan 0.000 0.432 352 A N -0.796 122.054 122.820 0.049 0.000 1.930 352 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 352 A C 2.192 179.762 177.584 -0.023 0.000 1.175 352 A CA 1.780 53.827 52.037 0.017 0.000 0.627 352 A CB -0.787 18.223 19.000 0.016 0.000 0.815 352 A HN 0.523 nan 8.150 nan 0.000 0.443 353 L N -0.891 120.276 121.223 -0.094 0.000 2.156 353 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 353 L C 2.288 179.139 176.870 -0.033 0.000 1.095 353 L CA 0.627 55.370 54.840 -0.161 0.000 0.770 353 L CB -0.504 41.234 42.059 -0.534 0.000 0.914 353 L HN 0.212 nan 8.230 nan 0.000 0.439 354 V N -0.250 119.676 119.914 0.020 0.000 2.535 354 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 354 V C 2.441 178.569 176.094 0.056 0.000 1.045 354 V CA 2.106 64.458 62.300 0.086 0.000 1.058 354 V CB -0.222 31.670 31.823 0.114 0.000 0.689 354 V HN 0.625 nan 8.190 nan 0.000 0.461 355 T N -3.395 111.187 114.554 0.047 0.000 3.040 355 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 355 T C 0.884 175.598 174.700 0.024 0.000 1.058 355 T CA 0.450 62.574 62.100 0.040 0.000 0.988 355 T CB -0.396 68.503 68.868 0.051 0.000 0.993 355 T HN 0.383 nan 8.240 nan 0.000 0.519 356 N N 1.165 119.874 118.700 0.015 0.000 2.727 356 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 356 N C -0.832 174.683 175.510 0.008 0.000 1.040 356 N CA 0.730 53.782 53.050 0.004 0.000 0.712 356 N CB -1.233 37.255 38.487 0.001 0.000 0.912 356 N HN 0.720 nan 8.380 nan 0.000 0.545 357 K N -0.533 119.874 120.400 0.012 0.000 2.439 357 K HA 0.635 4.954 4.320 -0.000 0.000 0.260 357 K C -2.635 173.973 176.600 0.014 0.000 1.032 357 K CA -1.912 54.383 56.287 0.014 0.000 0.882 357 K CB 1.231 33.743 32.500 0.021 0.000 1.420 357 K HN -0.068 nan 8.250 nan 0.000 0.455 358 P HA 0.155 nan 4.420 nan 0.000 0.274 358 P C -0.974 176.336 177.300 0.017 0.000 1.256 358 P CA -0.590 62.519 63.100 0.014 0.000 0.795 358 P CB 0.459 32.166 31.700 0.011 0.000 1.038 359 R N 0.955 121.467 120.500 0.020 0.000 2.537 359 R HA 0.079 4.419 4.340 -0.000 0.000 0.281 359 R C 1.087 177.391 176.300 0.007 0.000 0.988 359 R CA 0.227 56.340 56.100 0.022 0.000 1.077 359 R CB -0.772 29.543 30.300 0.025 0.000 0.932 359 R HN 0.551 nan 8.270 nan 0.000 0.409 360 A N 1.587 124.408 122.820 0.001 0.000 2.208 360 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 360 A C 0.618 178.185 177.584 -0.028 0.000 1.161 360 A CA 1.171 53.200 52.037 -0.013 0.000 0.782 360 A CB 0.201 19.190 19.000 -0.019 0.000 0.816 360 A HN 0.760 nan 8.150 nan 0.000 0.477 361 A N -1.846 120.955 122.820 -0.032 0.000 2.586 361 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 361 A C -0.339 177.218 177.584 -0.044 0.000 1.086 361 A CA -0.277 51.736 52.037 -0.041 0.000 0.665 361 A CB 0.231 19.191 19.000 -0.066 0.000 1.279 361 A HN 0.169 nan 8.150 nan 0.000 0.423 362 S N -0.661 115.013 115.700 -0.043 0.000 2.687 362 S HA 0.827 5.297 4.470 -0.000 0.000 0.283 362 S C -0.070 174.458 174.600 -0.120 0.000 1.170 362 S CA 0.147 58.309 58.200 -0.064 0.000 1.008 362 S CB 1.573 64.787 63.200 0.024 0.000 1.026 362 S HN 1.876 nan 8.310 nan 0.000 0.541 363 A N 1.696 124.368 122.820 -0.247 0.000 2.427 363 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 363 A C -1.492 175.816 177.584 -0.461 0.000 1.036 363 A CA -0.615 51.208 52.037 -0.356 0.000 0.701 363 A CB 0.698 19.361 19.000 -0.562 0.000 1.250 363 A HN 0.869 nan 8.150 nan 0.000 0.412 364 H N 0.281 119.171 119.070 -0.301 0.000 2.797 364 H HA 0.745 5.301 4.556 -0.000 0.000 0.372 364 H C 0.255 175.437 175.328 -0.243 0.000 1.168 364 H CA 0.276 56.178 56.048 -0.243 0.000 1.163 364 H CB 2.030 31.699 29.762 -0.155 0.000 1.778 364 H HN 0.952 nan 8.280 nan 0.000 0.551 365 A N 2.119 124.896 122.820 -0.071 0.000 2.327 365 A HA 0.516 4.836 4.320 -0.000 0.000 0.283 365 A C -0.446 177.133 177.584 -0.008 0.000 1.127 365 A CA -0.455 51.547 52.037 -0.057 0.000 0.810 365 A CB 0.009 19.006 19.000 -0.005 0.000 1.066 365 A HN 0.641 nan 8.150 nan 0.000 0.492 366 I N 2.805 123.364 120.570 -0.019 0.000 2.359 366 I HA 0.524 4.694 4.170 -0.000 0.000 0.284 366 I C 0.899 177.018 176.117 0.004 0.000 1.018 366 I CA 0.340 61.632 61.300 -0.013 0.000 1.173 366 I CB 0.771 38.754 38.000 -0.028 0.000 1.326 366 I HN 1.127 nan 8.210 nan 0.000 0.462 367 G N 4.627 113.435 108.800 0.013 0.000 2.681 367 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 367 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 367 G C -0.228 174.696 174.900 0.039 0.000 1.353 367 G CA -0.817 44.296 45.100 0.021 0.000 0.872 367 G HN 0.473 nan 8.290 nan 0.000 0.557 368 T N 0.553 115.132 114.554 0.042 0.000 2.794 368 T HA 0.508 4.858 4.350 -0.000 0.000 0.296 368 T C 0.337 175.082 174.700 0.075 0.000 0.949 368 T CA 0.072 62.208 62.100 0.060 0.000 1.101 368 T CB 1.299 70.194 68.868 0.045 0.000 0.905 368 T HN 0.930 nan 8.240 nan 0.000 0.516 369 V N 4.621 124.608 119.914 0.121 0.000 2.628 369 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 369 V C -0.100 176.108 176.094 0.191 0.000 1.045 369 V CA -0.901 61.488 62.300 0.149 0.000 0.905 369 V CB 2.099 34.016 31.823 0.156 0.000 0.997 369 V HN 0.727 nan 8.190 nan 0.000 0.436 370 K N 2.737 123.231 120.400 0.157 0.000 2.376 370 K HA 0.702 5.022 4.320 -0.000 0.000 0.257 370 K C -1.476 175.231 176.600 0.178 0.000 0.939 370 K CA -0.355 56.019 56.287 0.145 0.000 0.809 370 K CB 1.824 34.378 32.500 0.089 0.000 1.121 370 K HN 0.678 nan 8.250 nan 0.000 0.425 371 C N 2.930 122.366 119.300 0.226 0.000 2.707 371 C HA 0.534 4.994 4.460 -0.000 0.000 0.313 371 C C -0.470 174.608 174.990 0.147 0.000 1.209 371 C CA -0.950 58.220 59.018 0.254 0.000 1.635 371 C CB 0.818 28.830 27.740 0.452 0.000 2.206 371 C HN 0.696 nan 8.230 nan 0.000 0.485 372 L N 2.905 124.180 121.223 0.087 0.000 2.272 372 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 372 L C 0.378 177.227 176.870 -0.035 0.000 1.032 372 L CA 0.080 54.906 54.840 -0.025 0.000 0.810 372 L CB 0.824 42.855 42.059 -0.048 0.000 1.205 372 L HN 0.835 nan 8.230 nan 0.000 0.422 373 A N 5.414 128.182 122.820 -0.086 0.000 2.337 373 A HA 0.899 5.219 4.320 -0.000 0.000 0.331 373 A C -0.702 176.796 177.584 -0.143 0.000 1.137 373 A CA -0.602 51.274 52.037 -0.268 0.000 0.807 373 A CB 2.062 20.841 19.000 -0.368 0.000 1.250 373 A HN 0.773 nan 8.150 nan 0.000 0.468 374 M N 1.816 121.329 119.600 -0.145 0.000 2.433 374 M HA 0.399 4.879 4.480 -0.000 0.000 0.290 374 M C -1.613 174.673 176.300 -0.023 0.000 1.173 374 M CA -0.656 54.649 55.300 0.008 0.000 0.905 374 M CB 1.922 34.628 32.600 0.177 0.000 1.692 374 M HN 0.927 nan 8.290 nan 0.000 0.462 375 D N 2.168 122.578 120.400 0.017 0.000 2.377 375 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 375 D C 0.800 177.125 176.300 0.042 0.000 1.196 375 D CA -0.655 53.353 54.000 0.013 0.000 0.962 375 D CB 0.956 41.790 40.800 0.057 0.000 1.127 375 D HN 0.334 nan 8.370 nan 0.000 0.471 376 V N 0.286 120.202 119.914 0.003 0.000 2.490 376 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 376 V C 1.841 177.975 176.094 0.067 0.000 1.061 376 V CA 1.971 64.274 62.300 0.005 0.000 1.064 376 V CB -0.631 31.157 31.823 -0.058 0.000 0.670 376 V HN 0.512 nan 8.190 nan 0.000 0.461 377 Q N 0.505 120.319 119.800 0.023 0.000 2.079 377 Q HA 0.044 4.383 4.340 -0.000 0.000 0.200 377 Q C 2.341 178.378 176.000 0.062 0.000 0.974 377 Q CA 1.997 57.801 55.803 0.002 0.000 0.840 377 Q CB -0.710 28.018 28.738 -0.017 0.000 0.898 377 Q HN 0.738 nan 8.270 nan 0.000 0.430 378 A N -0.228 122.653 122.820 0.100 0.000 1.930 378 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 378 A C 1.926 179.554 177.584 0.073 0.000 1.175 378 A CA 1.088 53.181 52.037 0.094 0.000 0.627 378 A CB -0.808 18.257 19.000 0.108 0.000 0.815 378 A HN 0.446 nan 8.150 nan 0.000 0.443 379 F N 1.038 120.945 119.950 -0.072 0.000 2.095 379 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 379 F C 2.176 177.884 175.800 -0.154 0.000 1.104 379 F CA 2.328 60.233 58.000 -0.159 0.000 1.232 379 F CB -0.203 38.678 39.000 -0.200 0.000 0.987 379 F HN 0.346 nan 8.300 nan 0.000 0.475 380 E N -0.322 119.886 120.200 0.012 0.000 2.208 380 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 380 E C 2.263 178.780 176.600 -0.139 0.000 0.988 380 E CA 0.749 57.085 56.400 -0.105 0.000 0.828 380 E CB -0.181 29.519 29.700 0.001 0.000 0.763 380 E HN 0.423 nan 8.360 nan 0.000 0.478 381 R N 0.625 121.075 120.500 -0.084 0.000 2.093 381 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 381 R C 1.990 178.233 176.300 -0.095 0.000 1.101 381 R CA 0.803 56.864 56.100 -0.065 0.000 0.979 381 R CB 0.134 30.431 30.300 -0.006 0.000 0.877 381 R HN 0.125 nan 8.270 nan 0.000 0.441 382 L N 0.006 121.155 121.223 -0.123 0.000 2.316 382 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 382 L C 1.595 178.335 176.870 -0.216 0.000 1.070 382 L CA 0.228 54.988 54.840 -0.133 0.000 0.820 382 L CB 0.167 42.179 42.059 -0.078 0.000 0.992 382 L HN 0.148 nan 8.230 nan 0.000 0.466 383 L N -0.118 120.876 121.223 -0.381 0.000 2.629 383 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 383 L C 2.210 178.815 176.870 -0.441 0.000 1.151 383 L CA 0.121 54.675 54.840 -0.475 0.000 0.924 383 L CB -0.654 40.925 42.059 -0.801 0.000 1.137 383 L HN 0.220 nan 8.230 nan 0.000 0.457 384 G N 1.908 110.510 108.800 -0.331 0.000 2.476 384 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 384 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 384 G C -0.516 174.276 174.900 -0.180 0.000 1.164 384 G CA 0.663 45.617 45.100 -0.243 0.000 0.768 384 G HN 0.330 nan 8.290 nan 0.000 0.560 385 P HA -0.050 nan 4.420 nan 0.000 0.218 385 P C 1.443 178.688 177.300 -0.092 0.000 1.146 385 P CA 1.382 64.420 63.100 -0.104 0.000 0.813 385 P CB -0.155 31.489 31.700 -0.093 0.000 0.778 386 C N -4.601 114.628 119.300 -0.118 0.000 2.647 386 C HA 0.483 4.943 4.460 -0.000 0.000 0.296 386 C C 1.683 176.616 174.990 -0.096 0.000 1.403 386 C CA -0.663 58.312 59.018 -0.072 0.000 1.781 386 C CB -1.839 25.893 27.740 -0.012 0.000 2.464 386 C HN 0.056 nan 8.230 nan 0.000 0.559 387 M N 1.418 120.945 119.600 -0.120 0.000 2.630 387 M HA 0.099 4.579 4.480 -0.000 0.000 0.254 387 M C 1.897 178.169 176.300 -0.047 0.000 1.092 387 M CA 1.275 56.513 55.300 -0.103 0.000 1.087 387 M CB -0.620 31.914 32.600 -0.110 0.000 1.453 387 M HN 0.362 nan 8.290 nan 0.000 0.509 388 E N -0.063 120.116 120.200 -0.035 0.000 2.057 388 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 388 E C 2.028 178.628 176.600 0.000 0.000 0.969 388 E CA 1.186 57.577 56.400 -0.016 0.000 0.812 388 E CB -0.461 29.230 29.700 -0.015 0.000 0.777 388 E HN 0.515 nan 8.360 nan 0.000 0.455 389 I N 1.090 121.670 120.570 0.016 0.000 2.315 389 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 389 I C 2.486 178.636 176.117 0.056 0.000 1.125 389 I CA 1.126 62.456 61.300 0.049 0.000 1.392 389 I CB -0.336 37.722 38.000 0.097 0.000 1.065 389 I HN 0.073 nan 8.210 nan 0.000 0.424 390 M N -0.089 119.532 119.600 0.035 0.000 2.236 390 M HA -0.121 4.359 4.480 -0.000 0.000 0.266 390 M C 2.282 178.593 176.300 0.019 0.000 1.070 390 M CA 1.277 56.608 55.300 0.050 0.000 1.137 390 M CB -0.290 32.310 32.600 -0.000 0.000 1.378 390 M HN -0.031 nan 8.290 nan 0.000 0.426 391 K N 0.693 121.095 120.400 0.004 0.000 2.148 391 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 391 K C 2.028 178.611 176.600 -0.030 0.000 1.050 391 K CA 1.215 57.499 56.287 -0.005 0.000 0.942 391 K CB -0.105 32.394 32.500 -0.003 0.000 0.724 391 K HN 0.086 nan 8.250 nan 0.000 0.446 392 R N 0.080 120.564 120.500 -0.027 0.000 2.115 392 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 392 R C 1.257 177.505 176.300 -0.086 0.000 1.100 392 R CA 1.132 57.209 56.100 -0.037 0.000 0.980 392 R CB -0.080 30.211 30.300 -0.014 0.000 0.875 392 R HN 0.233 nan 8.270 nan 0.000 0.445 393 N N 0.587 119.217 118.700 -0.117 0.000 2.409 393 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 393 N C 1.627 176.785 175.510 -0.588 0.000 1.032 393 N CA 0.577 53.468 53.050 -0.264 0.000 0.898 393 N CB 0.065 38.445 38.487 -0.178 0.000 0.971 393 N HN 0.175 nan 8.380 nan 0.000 0.441 394 I N 1.319 121.654 120.570 -0.392 0.000 2.179 394 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 394 I C 2.374 178.385 176.117 -0.176 0.000 1.088 394 I CA 0.640 61.740 61.300 -0.333 0.000 1.357 394 I CB -1.571 36.407 38.000 -0.037 0.000 1.051 394 I HN -0.015 nan 8.210 nan 0.000 0.409 395 A N 0.619 123.378 122.820 -0.102 0.000 1.948 395 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 395 A C 2.435 180.003 177.584 -0.026 0.000 1.177 395 A CA 2.670 54.686 52.037 -0.034 0.000 0.636 395 A CB -1.219 17.764 19.000 -0.029 0.000 0.815 395 A HN 0.458 nan 8.150 nan 0.000 0.449 396 T N -1.044 113.456 114.554 -0.090 0.000 2.746 396 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 396 T C 1.714 176.461 174.700 0.079 0.000 1.039 396 T CA 1.652 63.729 62.100 -0.039 0.000 1.142 396 T CB -0.456 68.359 68.868 -0.088 0.000 0.866 396 T HN 0.543 nan 8.240 nan 0.000 0.444 397 Y N 1.857 122.174 120.300 0.027 0.000 2.165 397 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 397 Y C 2.463 178.381 175.900 0.030 0.000 1.155 397 Y CA 0.193 58.311 58.100 0.030 0.000 1.164 397 Y CB -0.853 37.636 38.460 0.047 0.000 0.978 397 Y HN 0.381 nan 8.280 nan 0.000 0.513 398 E N 0.082 120.399 120.200 0.194 0.000 2.031 398 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 398 E C 2.071 178.721 176.600 0.083 0.000 0.994 398 E CA 1.398 57.871 56.400 0.122 0.000 0.800 398 E CB -0.150 29.603 29.700 0.088 0.000 0.752 398 E HN 0.591 nan 8.360 nan 0.000 0.447 399 E N 0.713 120.950 120.200 0.062 0.000 2.058 399 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 399 E C 2.223 178.836 176.600 0.023 0.000 0.997 399 E CA 1.237 57.658 56.400 0.035 0.000 0.801 399 E CB -0.147 29.566 29.700 0.022 0.000 0.746 399 E HN 0.242 nan 8.360 nan 0.000 0.450 400 Q N 0.843 120.664 119.800 0.034 0.000 2.061 400 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 400 Q C 2.266 178.234 176.000 -0.053 0.000 0.984 400 Q CA 1.321 57.122 55.803 -0.004 0.000 0.846 400 Q CB -0.075 28.678 28.738 0.025 0.000 0.902 400 Q HN 0.296 nan 8.270 nan 0.000 0.421 401 L N -0.154 121.072 121.223 0.004 0.000 2.056 401 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 401 L C 2.471 179.357 176.870 0.027 0.000 1.078 401 L CA 0.707 55.558 54.840 0.017 0.000 0.749 401 L CB -0.415 41.742 42.059 0.164 0.000 0.901 401 L HN 0.141 nan 8.230 nan 0.000 0.433 402 V N 0.266 120.208 119.914 0.046 0.000 2.343 402 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 402 V C 2.776 178.872 176.094 0.005 0.000 1.051 402 V CA 1.858 64.187 62.300 0.048 0.000 1.036 402 V CB -0.898 30.949 31.823 0.041 0.000 0.654 402 V HN 0.487 nan 8.190 nan 0.000 0.451 403 A N -0.578 122.221 122.820 -0.034 0.000 1.933 403 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 403 A C 2.206 179.719 177.584 -0.118 0.000 1.175 403 A CA 1.726 53.727 52.037 -0.060 0.000 0.628 403 A CB -0.391 18.574 19.000 -0.059 0.000 0.814 403 A HN 0.509 nan 8.150 nan 0.000 0.444 404 L N -2.813 118.264 121.223 -0.244 0.000 2.202 404 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 404 L C 1.985 178.603 176.870 -0.420 0.000 1.083 404 L CA 0.920 55.488 54.840 -0.454 0.000 0.790 404 L CB -0.168 41.391 42.059 -0.835 0.000 0.942 404 L HN 0.477 nan 8.230 nan 0.000 0.452 405 F N -1.723 118.227 119.950 0.000 0.000 2.712 405 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 405 F C 1.742 177.543 175.800 0.001 0.000 1.114 405 F CA 0.360 58.359 58.000 -0.001 0.000 1.305 405 F CB 0.723 39.721 39.000 -0.003 0.000 1.086 405 F HN 0.094 nan 8.300 nan 0.000 0.599 406 G N 0.682 109.575 108.800 0.154 0.000 2.217 406 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 406 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 406 G C 0.297 175.253 174.900 0.094 0.000 0.990 406 G CA 0.371 45.529 45.100 0.097 0.000 0.627 406 G HN 0.384 nan 8.290 nan 0.000 0.522 407 T N 0.110 114.744 114.554 0.133 0.000 2.900 407 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 407 T C 1.054 175.827 174.700 0.123 0.000 1.044 407 T CA 0.320 62.480 62.100 0.099 0.000 0.995 407 T CB 1.070 69.979 68.868 0.069 0.000 1.072 407 T HN 0.408 nan 8.240 nan 0.000 0.473 408 N N 4.666 123.420 118.700 0.089 0.000 2.521 408 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 408 N C 1.033 176.597 175.510 0.091 0.000 1.146 408 N CA 0.224 53.331 53.050 0.095 0.000 0.893 408 N CB -0.437 38.095 38.487 0.075 0.000 0.975 408 N HN 0.732 nan 8.380 nan 0.000 0.451 409 M N -0.847 118.796 119.600 0.071 0.000 2.835 409 M HA -0.222 4.258 4.480 -0.000 0.000 0.177 409 M C -0.993 175.325 176.300 0.032 0.000 0.640 409 M CA 1.017 56.339 55.300 0.037 0.000 0.635 409 M CB -2.557 30.068 32.600 0.041 0.000 2.307 409 M HN 0.256 nan 8.290 nan 0.000 0.400 410 D N 0.589 121.014 120.400 0.041 0.000 2.927 410 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 410 D C 0.866 177.191 176.300 0.043 0.000 1.163 410 D CA 1.215 55.237 54.000 0.038 0.000 0.801 410 D CB -1.141 39.674 40.800 0.024 0.000 0.975 410 D HN 0.874 nan 8.370 nan 0.000 0.413 411 I N -3.300 117.307 120.570 0.061 0.000 3.883 411 I HA 0.141 4.311 4.170 -0.000 0.000 0.326 411 I C 0.422 176.587 176.117 0.081 0.000 1.283 411 I CA -0.179 61.164 61.300 0.072 0.000 1.161 411 I CB 0.483 38.539 38.000 0.092 0.000 1.012 411 I HN -0.091 nan 8.210 nan 0.000 0.421 412 V N 0.000 119.955 119.914 0.068 0.000 2.409 412 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 412 V CA 0.000 62.336 62.300 0.060 0.000 1.235 412 V CB 0.000 31.858 31.823 0.059 0.000 1.184 412 V HN 0.000 nan 8.190 nan 0.000 0.556