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 3ly7_1_A DATA FIRST_RESID 190 DATA SEQUENCE SRILLNPRDI DINMVNKScN SWSSPYQLSY AIGVGDLVAT SLNTFSTFMV DATA SEQUENCE HDKINYNIDE PSSSGKTLSI AFVNQRQYRA QQcFMSIKLV DNADGSTMLD DATA SEQUENCE KRYVITNGNQ LAIQNDLLES LSKALNQPWP QRMQETLQKI LPHRGALLTN DATA SEQUENCE FYQAHDYLLH GDDKSLNRAS ELLGEIVQSS PEFTYARAEK ALVDIVRHSQ DATA SEQUENCE HPLDEKQLAA LNTEIDNIVT LPELNNLSII YQIKAVSALV KGKTDESYQA DATA SEQUENCE INTGIDLEMS WLNYVLLGKV YEMKGMNREA ADAYLTAFNL RPGANTLYWI DATA SEQUENCE ENGIFQTSVP YVVPYLDKFL AS 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 190 S HA 0.000 nan 4.470 nan 0.000 0.327 190 S C 0.000 174.609 174.600 0.016 0.000 1.055 190 S CA 0.000 58.209 58.200 0.014 0.000 1.107 190 S CB 0.000 63.208 63.200 0.013 0.000 0.593 191 R N 2.071 122.579 120.500 0.014 0.000 2.538 191 R HA 0.485 4.833 4.340 0.014 0.000 0.282 191 R C -0.084 176.226 176.300 0.017 0.000 1.009 191 R CA -0.109 56.000 56.100 0.015 0.000 1.063 191 R CB 0.193 30.500 30.300 0.013 0.000 0.945 191 R HN 0.563 nan 8.270 nan 0.000 0.414 192 I N 4.472 125.054 120.570 0.020 0.000 2.321 192 I HA 0.140 4.319 4.170 0.014 0.000 0.291 192 I C -0.768 175.362 176.117 0.022 0.000 0.998 192 I CA -1.393 59.921 61.300 0.023 0.000 1.227 192 I CB 1.129 39.145 38.000 0.027 0.000 1.368 192 I HN 0.650 nan 8.210 nan 0.000 0.466 193 L N 8.617 129.853 121.223 0.021 0.000 2.313 193 L HA 0.350 4.699 4.340 0.014 0.000 0.282 193 L C -0.670 176.215 176.870 0.026 0.000 1.092 193 L CA 0.093 54.945 54.840 0.020 0.000 0.831 193 L CB 0.674 42.743 42.059 0.016 0.000 1.159 193 L HN 0.549 nan 8.230 nan 0.000 0.442 194 L N 4.786 126.025 121.223 0.028 0.000 2.453 194 L HA 0.134 4.482 4.340 0.014 0.000 0.272 194 L C 0.336 177.229 176.870 0.038 0.000 1.182 194 L CA 0.013 54.874 54.840 0.036 0.000 0.858 194 L CB 0.184 42.264 42.059 0.036 0.000 1.120 194 L HN 0.700 nan 8.230 nan 0.000 0.474 195 N N 4.458 123.188 118.700 0.050 0.000 2.469 195 N HA 0.267 5.015 4.740 0.014 0.000 0.253 195 N C -2.035 173.520 175.510 0.074 0.000 0.970 195 N CA -2.196 50.886 53.050 0.052 0.000 0.940 195 N CB 1.681 40.202 38.487 0.056 0.000 1.128 195 N HN 0.169 nan 8.380 nan 0.000 0.503 196 P HA 0.024 nan 4.420 nan 0.000 0.230 196 P C 0.285 177.692 177.300 0.178 0.000 1.158 196 P CA 0.929 64.090 63.100 0.102 0.000 0.769 196 P CB 0.330 32.074 31.700 0.073 0.000 0.807 197 R N -0.857 119.713 120.500 0.117 0.000 2.427 197 R HA 0.160 4.508 4.340 0.014 0.000 0.262 197 R C 0.254 176.704 176.300 0.251 0.000 0.943 197 R CA -0.063 56.121 56.100 0.140 0.000 1.081 197 R CB 0.244 30.405 30.300 -0.231 0.000 1.166 197 R HN 0.184 nan 8.270 nan 0.000 0.534 198 D N 1.080 121.602 120.400 0.204 0.000 2.303 198 D HA 0.311 4.959 4.640 0.014 0.000 0.236 198 D C -0.739 175.679 176.300 0.196 0.000 1.068 198 D CA -0.310 53.806 54.000 0.194 0.000 0.830 198 D CB 1.157 42.066 40.800 0.182 0.000 1.109 198 D HN -0.011 nan 8.370 nan 0.000 0.496 199 I N 2.636 123.309 120.570 0.172 0.000 2.498 199 I HA 0.222 4.401 4.170 0.014 0.000 0.290 199 I C -0.503 175.699 176.117 0.142 0.000 1.032 199 I CA -0.924 60.444 61.300 0.114 0.000 1.073 199 I CB 2.181 40.194 38.000 0.021 0.000 1.251 199 I HN 0.148 nan 8.210 nan 0.000 0.426 200 D N 6.180 126.654 120.400 0.123 0.000 2.181 200 D HA 0.581 5.229 4.640 0.014 0.000 0.248 200 D C -0.406 175.930 176.300 0.060 0.000 1.020 200 D CA -0.119 53.952 54.000 0.119 0.000 0.891 200 D CB 2.413 43.271 40.800 0.096 0.000 1.187 200 D HN 0.256 nan 8.370 nan 0.000 0.443 201 I N 2.170 122.770 120.570 0.049 0.000 2.378 201 I HA 0.274 4.452 4.170 0.014 0.000 0.291 201 I C -0.125 176.005 176.117 0.020 0.000 0.992 201 I CA -0.757 60.554 61.300 0.019 0.000 1.154 201 I CB 1.138 39.141 38.000 0.005 0.000 1.315 201 I HN 0.018 nan 8.210 nan 0.000 0.448 202 N N 6.455 125.160 118.700 0.009 0.000 2.328 202 N HA 0.610 5.358 4.740 0.014 0.000 0.299 202 N C -1.136 174.368 175.510 -0.011 0.000 1.179 202 N CA -0.671 52.386 53.050 0.011 0.000 0.793 202 N CB 2.712 41.207 38.487 0.013 0.000 1.366 202 N HN 0.546 nan 8.380 nan 0.000 0.493 203 M N 1.450 121.050 119.600 -0.001 0.000 2.321 203 M HA 0.447 4.935 4.480 0.014 0.000 0.315 203 M C -1.376 174.929 176.300 0.009 0.000 1.052 203 M CA -0.836 54.461 55.300 -0.005 0.000 0.936 203 M CB 1.624 34.242 32.600 0.029 0.000 1.639 203 M HN 0.314 nan 8.290 nan 0.000 0.433 204 V N 5.394 125.306 119.914 -0.004 0.000 2.604 204 V HA 0.586 4.715 4.120 0.014 0.000 0.305 204 V C -0.271 175.861 176.094 0.064 0.000 1.043 204 V CA -0.299 62.008 62.300 0.011 0.000 0.888 204 V CB 1.739 33.552 31.823 -0.018 0.000 0.995 204 V HN 1.089 nan 8.190 nan 0.000 0.429 205 N N 3.340 122.081 118.700 0.069 0.000 2.783 205 N HA -0.181 4.567 4.740 0.014 0.000 0.247 205 N C 0.884 176.505 175.510 0.183 0.000 1.089 205 N CA 1.353 54.462 53.050 0.098 0.000 0.690 205 N CB -1.040 37.494 38.487 0.080 0.000 0.991 205 N HN 0.960 nan 8.380 nan 0.000 0.552 206 K N -0.839 119.638 120.400 0.130 0.000 2.218 206 K HA -0.109 4.219 4.320 0.014 0.000 0.205 206 K C 0.748 177.275 176.600 -0.122 0.000 1.046 206 K CA 1.594 57.904 56.287 0.039 0.000 0.933 206 K CB -0.164 32.335 32.500 -0.003 0.000 0.728 206 K HN 0.576 nan 8.250 nan 0.000 0.454 207 S N 0.501 116.161 115.700 -0.068 0.000 3.548 207 S HA 0.060 4.538 4.470 0.014 0.000 0.195 207 S C 1.258 175.836 174.600 -0.037 0.000 1.432 207 S CA -0.668 57.486 58.200 -0.076 0.000 1.087 207 S CB -0.072 63.104 63.200 -0.040 0.000 1.337 207 S HN 0.347 nan 8.310 nan 0.000 0.505 208 c N 2.564 121.114 118.600 -0.085 0.000 2.363 208 c HA -0.195 4.383 4.570 0.014 0.000 0.274 208 c C 1.378 175.471 174.090 0.005 0.000 1.183 208 c CA 1.443 57.749 56.329 -0.039 0.000 1.771 208 c CB -1.359 41.095 42.510 -0.094 0.000 2.059 208 c HN 0.800 nan 8.230 nan 0.000 0.455 209 N N 0.222 118.946 118.700 0.039 0.000 2.453 209 N HA 0.225 4.973 4.740 0.014 0.000 0.270 209 N C 0.622 176.200 175.510 0.114 0.000 1.195 209 N CA 0.728 53.824 53.050 0.076 0.000 0.902 209 N CB 0.391 38.938 38.487 0.101 0.000 1.186 209 N HN 0.634 nan 8.380 nan 0.000 0.510 210 S N -1.237 114.512 115.700 0.082 0.000 2.829 210 S HA -0.224 4.254 4.470 0.014 0.000 0.267 210 S C -0.098 174.601 174.600 0.165 0.000 1.293 210 S CA 1.470 59.725 58.200 0.092 0.000 1.375 210 S CB -1.404 61.846 63.200 0.084 0.000 1.700 210 S HN 0.789 nan 8.310 nan 0.000 0.668 211 W N 1.315 122.594 121.300 -0.035 0.000 3.107 211 W HA 0.617 5.283 4.660 0.011 0.000 0.331 211 W C -0.956 175.533 176.519 -0.050 0.000 1.204 211 W CA -0.016 57.308 57.345 -0.034 0.000 1.184 211 W CB 1.312 30.757 29.460 -0.026 0.000 1.421 211 W HN 0.165 nan 8.180 nan 0.000 0.544 212 S N 2.769 117.682 115.700 -1.311 0.000 2.473 212 S HA 0.657 5.135 4.470 0.014 0.000 0.307 212 S C -0.323 172.705 174.600 -2.621 0.000 1.094 212 S CA -0.025 57.394 58.200 -1.302 0.000 1.070 212 S CB 1.584 64.342 63.200 -0.737 0.000 1.019 212 S HN 1.331 nan 8.310 nan 0.000 0.480 213 S N 1.872 116.761 115.700 -1.351 0.000 3.408 213 S HA -0.026 4.453 4.470 0.014 0.000 0.215 213 S C -2.882 171.638 174.600 -0.133 0.000 1.313 213 S CA -0.373 57.656 58.200 -0.285 0.000 0.780 213 S CB -1.351 61.628 63.200 -0.369 0.000 0.896 213 S HN 0.778 nan 8.310 nan 0.000 0.802 214 P HA 0.511 nan 4.420 nan 0.000 0.280 214 P C -0.000 177.422 177.300 0.204 0.000 1.244 214 P CA 0.093 63.215 63.100 0.036 0.000 0.784 214 P CB 0.871 32.600 31.700 0.049 0.000 0.913 215 Y N 1.190 121.493 120.300 0.005 0.000 2.867 215 Y HA -0.227 4.330 4.550 0.012 0.000 0.461 215 Y C 1.646 177.581 175.900 0.059 0.000 1.268 215 Y CA 0.499 58.624 58.100 0.043 0.000 2.349 215 Y CB -1.015 37.470 38.460 0.042 0.000 1.242 215 Y HN 0.238 nan 8.280 nan 0.000 0.617 216 Q N 0.951 120.648 119.800 -0.171 0.000 2.124 216 Q HA -0.116 4.232 4.340 0.014 0.000 0.202 216 Q C 1.755 177.778 176.000 0.038 0.000 0.977 216 Q CA 1.941 57.663 55.803 -0.135 0.000 0.850 216 Q CB 0.007 28.756 28.738 0.019 0.000 0.901 216 Q HN 0.536 nan 8.270 nan 0.000 0.429 217 L N 0.737 121.914 121.223 -0.076 0.000 2.017 217 L HA -0.173 4.175 4.340 0.014 0.000 0.208 217 L C 2.366 179.252 176.870 0.027 0.000 1.073 217 L CA 2.348 57.170 54.840 -0.030 0.000 0.745 217 L CB -0.772 41.195 42.059 -0.153 0.000 0.894 217 L HN 0.206 nan 8.230 nan 0.000 0.432 218 S N -1.782 113.927 115.700 0.015 0.000 2.423 218 S HA -0.255 4.223 4.470 0.014 0.000 0.231 218 S C 2.121 176.744 174.600 0.038 0.000 1.014 218 S CA 0.981 59.214 58.200 0.056 0.000 0.965 218 S CB -1.201 62.044 63.200 0.074 0.000 0.785 218 S HN 0.582 nan 8.310 nan 0.000 0.495 219 Y N 2.900 123.066 120.300 -0.223 0.000 2.114 219 Y HA -0.001 4.557 4.550 0.014 0.000 0.284 219 Y C 2.616 178.292 175.900 -0.374 0.000 1.143 219 Y CA 1.061 58.800 58.100 -0.602 0.000 1.135 219 Y CB -1.131 36.965 38.460 -0.606 0.000 0.980 219 Y HN 0.318 nan 8.280 nan 0.000 0.499 220 A N 0.415 123.069 122.820 -0.277 0.000 1.933 220 A HA -0.162 4.166 4.320 0.014 0.000 0.218 220 A C 2.335 179.810 177.584 -0.182 0.000 1.175 220 A CA 1.943 53.819 52.037 -0.268 0.000 0.628 220 A CB -1.204 17.833 19.000 0.062 0.000 0.814 220 A HN 0.592 nan 8.150 nan 0.000 0.444 221 I N -0.305 120.231 120.570 -0.056 0.000 2.226 221 I HA -0.221 3.957 4.170 0.014 0.000 0.245 221 I C 2.655 178.804 176.117 0.053 0.000 1.100 221 I CA 1.203 62.513 61.300 0.017 0.000 1.374 221 I CB -0.498 37.544 38.000 0.071 0.000 1.057 221 I HN 0.400 nan 8.210 nan 0.000 0.413 222 G N 0.135 108.962 108.800 0.044 0.000 2.408 222 G HA2 -0.149 3.819 3.960 0.014 0.000 0.217 222 G HA3 -0.149 3.819 3.960 0.014 0.000 0.217 222 G C 1.706 176.579 174.900 -0.045 0.000 1.150 222 G CA 0.675 45.829 45.100 0.091 0.000 0.776 222 G HN 0.235 nan 8.290 nan 0.000 0.542 223 V N 1.534 121.285 119.914 -0.273 0.000 2.358 223 V HA -0.059 4.069 4.120 0.014 0.000 0.246 223 V C 3.141 179.150 176.094 -0.141 0.000 1.047 223 V CA 2.015 64.144 62.300 -0.285 0.000 1.035 223 V CB -0.989 30.514 31.823 -0.534 0.000 0.658 223 V HN 0.424 nan 8.190 nan 0.000 0.452 224 G N -0.385 108.346 108.800 -0.115 0.000 2.440 224 G HA2 -0.343 3.625 3.960 0.014 0.000 0.218 224 G HA3 -0.343 3.625 3.960 0.014 0.000 0.218 224 G C 1.358 176.258 174.900 0.001 0.000 1.154 224 G CA 1.191 46.261 45.100 -0.050 0.000 0.767 224 G HN 0.545 nan 8.290 nan 0.000 0.552 225 D N -0.059 120.369 120.400 0.046 0.000 2.117 225 D HA -0.089 4.560 4.640 0.014 0.000 0.197 225 D C 2.365 178.710 176.300 0.075 0.000 0.987 225 D CA 0.542 54.612 54.000 0.117 0.000 0.829 225 D CB -0.307 40.656 40.800 0.272 0.000 0.961 225 D HN 0.150 nan 8.370 nan 0.000 0.460 226 L N 0.021 121.255 121.223 0.018 0.000 2.046 226 L HA -0.096 4.252 4.340 0.014 0.000 0.208 226 L C 2.384 179.236 176.870 -0.030 0.000 1.077 226 L CA 1.297 56.128 54.840 -0.014 0.000 0.747 226 L CB -0.653 41.380 42.059 -0.044 0.000 0.896 226 L HN -0.021 nan 8.230 nan 0.000 0.432 227 V N -0.047 119.846 119.914 -0.034 0.000 2.295 227 V HA -0.313 3.816 4.120 0.014 0.000 0.246 227 V C 2.775 178.885 176.094 0.027 0.000 1.049 227 V CA 1.727 64.016 62.300 -0.019 0.000 1.024 227 V CB -1.335 30.482 31.823 -0.011 0.000 0.648 227 V HN 0.606 nan 8.190 nan 0.000 0.447 228 A N -0.286 122.553 122.820 0.031 0.000 1.877 228 A HA -0.228 4.100 4.320 0.014 0.000 0.216 228 A C 2.400 180.020 177.584 0.060 0.000 1.186 228 A CA 2.594 54.657 52.037 0.043 0.000 0.620 228 A CB -1.033 17.992 19.000 0.041 0.000 0.822 228 A HN 0.515 nan 8.150 nan 0.000 0.443 229 T N -0.066 114.527 114.554 0.066 0.000 2.777 229 T HA -0.088 4.270 4.350 0.014 0.000 0.266 229 T C 2.262 177.005 174.700 0.071 0.000 1.040 229 T CA 1.549 63.685 62.100 0.062 0.000 1.141 229 T CB -0.315 68.592 68.868 0.065 0.000 0.868 229 T HN 0.456 nan 8.240 nan 0.000 0.444 230 S N 1.452 117.207 115.700 0.092 0.000 2.359 230 S HA 0.005 4.484 4.470 0.014 0.000 0.224 230 S C 2.037 176.832 174.600 0.325 0.000 1.035 230 S CA 1.003 59.317 58.200 0.191 0.000 1.018 230 S CB -0.495 62.648 63.200 -0.096 0.000 0.876 230 S HN 0.340 nan 8.310 nan 0.000 0.448 231 L N 1.580 122.964 121.223 0.267 0.000 2.093 231 L HA -0.089 4.259 4.340 0.014 0.000 0.208 231 L C 2.238 179.251 176.870 0.238 0.000 1.085 231 L CA 0.818 55.864 54.840 0.344 0.000 0.755 231 L CB -0.552 41.655 42.059 0.245 0.000 0.904 231 L HN 0.263 nan 8.230 nan 0.000 0.435 232 N N -0.686 118.089 118.700 0.125 0.000 2.166 232 N HA -0.129 4.620 4.740 0.014 0.000 0.186 232 N C 1.777 177.282 175.510 -0.009 0.000 1.019 232 N CA 1.749 54.831 53.050 0.052 0.000 0.856 232 N CB -0.181 38.314 38.487 0.014 0.000 0.993 232 N HN 0.292 nan 8.380 nan 0.000 0.426 233 T N -0.541 113.958 114.554 -0.091 0.000 2.937 233 T HA 0.084 4.442 4.350 0.014 0.000 0.260 233 T C 0.908 175.336 174.700 -0.453 0.000 1.051 233 T CA 0.703 62.567 62.100 -0.394 0.000 1.141 233 T CB -0.019 68.401 68.868 -0.747 0.000 0.879 233 T HN 0.132 nan 8.240 nan 0.000 0.459 234 F N 1.545 121.576 119.950 0.135 0.000 2.661 234 F HA 0.428 4.963 4.527 0.013 0.000 0.306 234 F C 1.018 176.927 175.800 0.182 0.000 1.094 234 F CA -0.730 57.368 58.000 0.164 0.000 1.254 234 F CB 0.392 39.526 39.000 0.223 0.000 1.040 234 F HN 0.061 nan 8.300 nan 0.000 0.562 235 S N -1.824 114.052 115.700 0.293 0.000 2.705 235 S HA 0.368 4.847 4.470 0.014 0.000 0.280 235 S C 0.539 175.205 174.600 0.109 0.000 1.174 235 S CA 0.001 58.340 58.200 0.232 0.000 0.823 235 S CB 1.298 64.733 63.200 0.392 0.000 1.162 235 S HN 0.027 nan 8.310 nan 0.000 0.487 236 T N -1.096 113.447 114.554 -0.019 0.000 3.144 236 T HA 0.358 4.716 4.350 0.014 0.000 0.249 236 T C -0.109 174.488 174.700 -0.172 0.000 1.089 236 T CA -0.252 61.784 62.100 -0.107 0.000 0.989 236 T CB -0.962 67.807 68.868 -0.165 0.000 0.992 236 T HN 0.396 nan 8.240 nan 0.000 0.540 237 F N 1.920 121.881 119.950 0.019 0.000 2.459 237 F HA 0.510 5.046 4.527 0.014 0.000 0.346 237 F C 0.526 176.316 175.800 -0.018 0.000 1.128 237 F CA -1.313 56.693 58.000 0.009 0.000 1.268 237 F CB 0.755 39.772 39.000 0.029 0.000 1.161 237 F HN 0.086 nan 8.300 nan 0.000 0.583 238 M N 3.847 123.533 119.600 0.142 0.000 2.149 238 M HA 0.571 5.059 4.480 0.014 0.000 0.342 238 M C -1.743 174.494 176.300 -0.105 0.000 1.068 238 M CA -0.202 55.083 55.300 -0.025 0.000 0.991 238 M CB 0.919 33.478 32.600 -0.068 0.000 1.596 238 M HN 0.233 nan 8.290 nan 0.000 0.439 239 V N 5.379 125.183 119.914 -0.183 0.000 2.448 239 V HA 0.452 4.581 4.120 0.014 0.000 0.295 239 V C -0.577 175.314 176.094 -0.339 0.000 1.025 239 V CA -0.759 61.436 62.300 -0.176 0.000 0.859 239 V CB 1.520 33.323 31.823 -0.033 0.000 0.988 239 V HN 0.731 nan 8.190 nan 0.000 0.431 240 H N 2.748 121.819 119.070 0.002 0.000 2.581 240 H HA 0.270 4.835 4.556 0.014 0.000 0.308 240 H C -0.736 174.566 175.328 -0.044 0.000 1.040 240 H CA -0.653 55.371 56.048 -0.040 0.000 1.231 240 H CB 1.599 31.329 29.762 -0.053 0.000 1.396 240 H HN 0.640 nan 8.280 nan 0.000 0.467 241 D N 3.167 123.579 120.400 0.020 0.000 2.374 241 D HA 0.026 4.674 4.640 0.014 0.000 0.240 241 D C 0.339 176.611 176.300 -0.047 0.000 1.229 241 D CA -0.164 53.831 54.000 -0.008 0.000 0.895 241 D CB 0.465 41.256 40.800 -0.016 0.000 1.046 241 D HN 0.448 nan 8.370 nan 0.000 0.498 242 K N 3.704 124.102 120.400 -0.003 0.000 2.437 242 K HA 0.215 4.544 4.320 0.014 0.000 0.205 242 K C 1.569 178.197 176.600 0.046 0.000 1.026 242 K CA -0.253 56.051 56.287 0.028 0.000 1.153 242 K CB 0.576 33.141 32.500 0.108 0.000 0.863 242 K HN 0.485 nan 8.250 nan 0.000 0.502 243 I N 1.379 121.949 120.570 -0.000 0.000 2.264 243 I HA -0.291 3.888 4.170 0.014 0.000 0.248 243 I C 1.883 177.998 176.117 -0.002 0.000 1.111 243 I CA 1.248 62.547 61.300 -0.001 0.000 1.382 243 I CB -0.075 37.917 38.000 -0.014 0.000 1.060 243 I HN 0.326 nan 8.210 nan 0.000 0.418 244 N N -0.457 118.226 118.700 -0.029 0.000 2.276 244 N HA -0.080 4.669 4.740 0.014 0.000 0.212 244 N C -0.553 174.997 175.510 0.066 0.000 1.127 244 N CA -0.083 52.946 53.050 -0.036 0.000 0.834 244 N CB 0.486 38.888 38.487 -0.142 0.000 1.014 244 N HN 0.136 nan 8.380 nan 0.000 0.491 245 Y N 1.235 121.484 120.300 -0.085 0.000 2.345 245 Y HA 0.365 4.923 4.550 0.013 0.000 0.331 245 Y C 0.257 176.142 175.900 -0.024 0.000 0.959 245 Y CA -1.218 56.846 58.100 -0.060 0.000 1.204 245 Y CB 0.664 39.076 38.460 -0.079 0.000 1.135 245 Y HN -0.054 nan 8.280 nan 0.000 0.477 246 N N 4.976 123.544 118.700 -0.220 0.000 2.383 246 N HA 0.050 4.799 4.740 0.014 0.000 0.192 246 N C -0.295 175.030 175.510 -0.308 0.000 1.141 246 N CA 0.437 53.365 53.050 -0.203 0.000 0.851 246 N CB 0.316 38.732 38.487 -0.119 0.000 0.976 246 N HN 0.639 nan 8.380 nan 0.000 0.465 247 I N -1.795 118.407 120.570 -0.614 0.000 2.530 247 I HA 0.415 4.593 4.170 0.014 0.000 0.297 247 I C -0.764 175.181 176.117 -0.287 0.000 1.011 247 I CA -0.959 60.060 61.300 -0.469 0.000 1.107 247 I CB 2.028 39.730 38.000 -0.497 0.000 1.285 247 I HN -0.271 nan 8.210 nan 0.000 0.436 248 D N 5.230 125.556 120.400 -0.124 0.000 2.280 248 D HA 0.408 5.056 4.640 0.014 0.000 0.236 248 D C -0.961 175.345 176.300 0.011 0.000 1.082 248 D CA -0.220 53.764 54.000 -0.027 0.000 0.834 248 D CB 0.943 41.729 40.800 -0.022 0.000 1.100 248 D HN 0.768 nan 8.370 nan 0.000 0.486 249 E N 2.433 122.678 120.200 0.074 0.000 2.392 249 E HA 0.602 4.961 4.350 0.014 0.000 0.269 249 E C -2.588 174.063 176.600 0.086 0.000 0.924 249 E CA -2.238 54.219 56.400 0.095 0.000 0.784 249 E CB 0.774 30.586 29.700 0.188 0.000 1.292 249 E HN 0.148 nan 8.360 nan 0.000 0.447 250 P HA 0.122 nan 4.420 nan 0.000 0.271 250 P C -0.984 176.354 177.300 0.064 0.000 1.220 250 P CA -0.103 63.033 63.100 0.061 0.000 0.768 250 P CB 0.837 32.570 31.700 0.055 0.000 0.848 251 S N 0.183 115.909 115.700 0.044 0.000 2.588 251 S HA 0.401 4.880 4.470 0.014 0.000 0.275 251 S C 0.585 175.201 174.600 0.027 0.000 1.130 251 S CA -0.227 57.987 58.200 0.023 0.000 0.855 251 S CB 1.314 64.506 63.200 -0.013 0.000 1.116 251 S HN 0.290 nan 8.310 nan 0.000 0.472 252 S N 1.187 116.902 115.700 0.025 0.000 2.701 252 S HA 0.168 4.646 4.470 0.014 0.000 0.220 252 S C 0.348 174.983 174.600 0.058 0.000 0.954 252 S CA -0.331 57.893 58.200 0.039 0.000 0.936 252 S CB -0.709 62.515 63.200 0.040 0.000 0.777 252 S HN 0.627 nan 8.310 nan 0.000 0.518 253 S N 1.923 117.660 115.700 0.062 0.000 2.509 253 S HA 0.343 4.821 4.470 0.014 0.000 0.287 253 S C 1.506 176.153 174.600 0.078 0.000 1.248 253 S CA -0.017 58.239 58.200 0.093 0.000 1.089 253 S CB 0.771 64.034 63.200 0.104 0.000 0.900 253 S HN 0.659 nan 8.310 nan 0.000 0.496 254 G N 3.593 112.447 108.800 0.089 0.000 2.484 254 G HA2 0.004 3.973 3.960 0.014 0.000 0.218 254 G HA3 0.004 3.973 3.960 0.014 0.000 0.218 254 G C 0.284 175.225 174.900 0.069 0.000 1.130 254 G CA 0.401 45.546 45.100 0.076 0.000 0.784 254 G HN 0.524 nan 8.290 nan 0.000 0.543 255 K N -0.565 119.880 120.400 0.074 0.000 2.477 255 K HA 0.586 4.914 4.320 0.014 0.000 0.255 255 K C -1.513 175.111 176.600 0.040 0.000 0.952 255 K CA -0.535 55.780 56.287 0.048 0.000 0.826 255 K CB 2.396 34.916 32.500 0.033 0.000 1.331 255 K HN -0.083 nan 8.250 nan 0.000 0.437 256 T N 1.802 116.370 114.554 0.022 0.000 2.879 256 T HA 0.315 4.673 4.350 0.014 0.000 0.290 256 T C -1.465 173.236 174.700 0.002 0.000 0.993 256 T CA -0.648 61.463 62.100 0.020 0.000 0.975 256 T CB 0.962 69.843 68.868 0.021 0.000 0.981 256 T HN 0.287 nan 8.240 nan 0.000 0.439 257 L N 3.378 124.599 121.223 -0.003 0.000 2.265 257 L HA 0.658 5.006 4.340 0.014 0.000 0.289 257 L C -0.343 176.516 176.870 -0.018 0.000 1.033 257 L CA 0.203 55.034 54.840 -0.015 0.000 0.814 257 L CB 1.035 43.082 42.059 -0.019 0.000 1.203 257 L HN 0.542 nan 8.230 nan 0.000 0.423 258 S N 6.025 121.708 115.700 -0.028 0.000 2.449 258 S HA 0.634 5.112 4.470 0.014 0.000 0.310 258 S C -0.350 174.206 174.600 -0.073 0.000 1.096 258 S CA -0.406 57.770 58.200 -0.041 0.000 1.095 258 S CB 0.848 64.026 63.200 -0.036 0.000 1.007 258 S HN 0.490 nan 8.310 nan 0.000 0.474 259 I N 3.030 123.537 120.570 -0.104 0.000 2.339 259 I HA 0.648 4.826 4.170 0.014 0.000 0.290 259 I C 0.082 176.035 176.117 -0.272 0.000 0.994 259 I CA -0.423 60.760 61.300 -0.195 0.000 1.191 259 I CB 1.330 39.205 38.000 -0.208 0.000 1.343 259 I HN 0.633 nan 8.210 nan 0.000 0.458 260 A N 6.420 129.021 122.820 -0.364 0.000 2.449 260 A HA 0.802 5.130 4.320 0.014 0.000 0.302 260 A C -1.201 176.062 177.584 -0.536 0.000 1.048 260 A CA -0.417 51.424 52.037 -0.326 0.000 0.708 260 A CB 0.883 19.779 19.000 -0.173 0.000 1.274 260 A HN 0.504 nan 8.150 nan 0.000 0.410 261 F N 1.379 121.254 119.950 -0.124 0.000 2.408 261 F HA 0.563 5.098 4.527 0.014 0.000 0.344 261 F C 0.204 175.837 175.800 -0.278 0.000 1.112 261 F CA -0.375 57.515 58.000 -0.183 0.000 1.096 261 F CB 1.974 40.912 39.000 -0.104 0.000 1.129 261 F HN 0.256 nan 8.300 nan 0.000 0.486 262 V N 3.492 123.176 119.914 -0.384 0.000 2.588 262 V HA 0.321 4.449 4.120 0.014 0.000 0.304 262 V C -0.620 175.199 176.094 -0.457 0.000 1.042 262 V CA -1.023 60.962 62.300 -0.525 0.000 0.877 262 V CB 1.880 33.150 31.823 -0.922 0.000 0.996 262 V HN 0.720 nan 8.190 nan 0.000 0.425 263 N N 2.882 121.474 118.700 -0.180 0.000 2.400 263 N HA 0.291 5.040 4.740 0.014 0.000 0.288 263 N C 0.603 176.119 175.510 0.009 0.000 1.024 263 N CA -0.352 52.657 53.050 -0.068 0.000 0.894 263 N CB 2.294 40.753 38.487 -0.047 0.000 1.173 263 N HN 0.703 nan 8.380 nan 0.000 0.487 264 Q N 1.904 121.753 119.800 0.083 0.000 2.369 264 Q HA 0.059 4.407 4.340 0.014 0.000 0.206 264 Q C -0.213 175.801 176.000 0.023 0.000 0.963 264 Q CA 0.488 56.355 55.803 0.107 0.000 0.894 264 Q CB 0.136 28.955 28.738 0.135 0.000 0.965 264 Q HN 0.563 nan 8.270 nan 0.000 0.475 265 R N -0.094 120.383 120.500 -0.039 0.000 3.525 265 R HA -0.258 4.090 4.340 0.014 0.000 0.276 265 R C 0.535 176.816 176.300 -0.031 0.000 1.116 265 R CA 0.498 56.568 56.100 -0.049 0.000 0.745 265 R CB -1.585 28.708 30.300 -0.011 0.000 1.185 265 R HN 0.448 nan 8.270 nan 0.000 0.454 266 Q N -0.761 118.999 119.800 -0.066 0.000 2.398 266 Q HA -0.000 4.348 4.340 0.014 0.000 0.204 266 Q C -0.039 176.070 176.000 0.182 0.000 0.932 266 Q CA 1.234 57.070 55.803 0.055 0.000 0.916 266 Q CB 0.367 29.177 28.738 0.120 0.000 1.024 266 Q HN 0.628 nan 8.270 nan 0.000 0.504 267 Y N -3.962 116.361 120.300 0.038 0.000 2.677 267 Y HA 0.487 5.045 4.550 0.013 0.000 0.334 267 Y C -1.058 174.859 175.900 0.029 0.000 1.196 267 Y CA -1.803 56.315 58.100 0.029 0.000 1.059 267 Y CB 0.581 39.057 38.460 0.025 0.000 1.315 267 Y HN -0.364 nan 8.280 nan 0.000 0.455 268 R N 1.411 122.015 120.500 0.173 0.000 2.590 268 R HA 0.421 4.769 4.340 0.014 0.000 0.274 268 R C 0.745 177.102 176.300 0.094 0.000 1.061 268 R CA 0.806 56.956 56.100 0.083 0.000 1.081 268 R CB 0.465 30.813 30.300 0.080 0.000 0.984 268 R HN 1.557 nan 8.270 nan 0.000 0.448 269 A N 1.557 124.389 122.820 0.021 0.000 2.847 269 A HA -0.250 4.078 4.320 0.014 0.000 0.263 269 A C 0.632 178.223 177.584 0.010 0.000 1.391 269 A CA 1.420 53.474 52.037 0.028 0.000 0.866 269 A CB -1.724 17.311 19.000 0.058 0.000 1.057 269 A HN 0.780 nan 8.150 nan 0.000 0.673 270 Q N 0.104 119.791 119.800 -0.190 0.000 2.337 270 Q HA 0.288 4.636 4.340 0.014 0.000 0.270 270 Q C 0.382 176.314 176.000 -0.113 0.000 1.002 270 Q CA -0.075 55.501 55.803 -0.378 0.000 0.888 270 Q CB 0.320 28.476 28.738 -0.970 0.000 1.222 270 Q HN 0.698 nan 8.270 nan 0.000 0.400 271 Q N 1.783 121.583 119.800 -0.001 0.000 2.364 271 Q HA 0.068 4.416 4.340 0.014 0.000 0.267 271 Q C -0.495 175.554 176.000 0.082 0.000 0.999 271 Q CA -0.341 55.503 55.803 0.069 0.000 0.886 271 Q CB 0.801 29.616 28.738 0.128 0.000 1.243 271 Q HN 0.652 nan 8.270 nan 0.000 0.415 272 c N 3.067 121.722 118.600 0.091 0.000 2.657 272 c HA 0.306 4.884 4.570 0.014 0.000 0.404 272 c C 0.248 174.462 174.090 0.208 0.000 1.291 272 c CA -0.705 55.678 56.329 0.089 0.000 2.218 272 c CB -0.858 41.704 42.510 0.087 0.000 2.687 272 c HN 0.725 nan 8.230 nan 0.000 0.634 273 F N 0.954 120.995 119.950 0.151 0.000 2.457 273 F HA 0.700 5.234 4.527 0.013 0.000 0.330 273 F C -0.177 175.714 175.800 0.152 0.000 1.069 273 F CA -1.583 56.508 58.000 0.152 0.000 1.009 273 F CB 0.684 39.739 39.000 0.093 0.000 1.276 273 F HN 0.442 nan 8.300 nan 0.000 0.492 274 M N 2.772 122.571 119.600 0.331 0.000 2.113 274 M HA 0.325 4.813 4.480 0.014 0.000 0.352 274 M C -0.684 175.713 176.300 0.162 0.000 1.170 274 M CA -0.323 55.009 55.300 0.052 0.000 1.053 274 M CB 0.934 33.593 32.600 0.099 0.000 1.601 274 M HN 0.831 nan 8.290 nan 0.000 0.459 275 S N 6.159 121.821 115.700 -0.062 0.000 2.442 275 S HA 0.648 5.126 4.470 0.014 0.000 0.297 275 S C -0.804 173.754 174.600 -0.069 0.000 1.131 275 S CA -0.699 57.506 58.200 0.009 0.000 1.092 275 S CB 0.421 63.602 63.200 -0.030 0.000 0.998 275 S HN 0.724 nan 8.310 nan 0.000 0.478 276 I N 4.763 125.304 120.570 -0.047 0.000 2.447 276 I HA 0.456 4.634 4.170 0.014 0.000 0.287 276 I C -0.395 175.697 176.117 -0.042 0.000 1.023 276 I CA -0.600 60.679 61.300 -0.035 0.000 1.083 276 I CB 1.927 39.958 38.000 0.051 0.000 1.245 276 I HN 0.494 nan 8.210 nan 0.000 0.434 277 K N 5.735 126.114 120.400 -0.037 0.000 2.378 277 K HA 0.594 4.922 4.320 0.014 0.000 0.252 277 K C -1.459 175.128 176.600 -0.022 0.000 0.931 277 K CA -0.922 55.347 56.287 -0.030 0.000 0.794 277 K CB 3.134 35.617 32.500 -0.027 0.000 1.181 277 K HN 0.281 nan 8.250 nan 0.000 0.425 278 L N 3.365 124.576 121.223 -0.019 0.000 2.287 278 L HA 0.420 4.768 4.340 0.014 0.000 0.287 278 L C -1.269 175.593 176.870 -0.013 0.000 1.022 278 L CA -0.547 54.282 54.840 -0.018 0.000 0.814 278 L CB 1.616 43.660 42.059 -0.025 0.000 1.217 278 L HN 0.346 nan 8.230 nan 0.000 0.420 279 V N 4.102 124.012 119.914 -0.007 0.000 2.555 279 V HA 0.379 4.508 4.120 0.014 0.000 0.302 279 V C -0.656 175.443 176.094 0.009 0.000 1.038 279 V CA -0.770 61.530 62.300 0.000 0.000 0.887 279 V CB 1.832 33.656 31.823 0.002 0.000 0.991 279 V HN 0.708 nan 8.190 nan 0.000 0.434 280 D N 3.450 123.858 120.400 0.012 0.000 2.347 280 D HA 0.161 4.810 4.640 0.014 0.000 0.235 280 D C 0.789 177.102 176.300 0.022 0.000 1.149 280 D CA -0.146 53.867 54.000 0.022 0.000 0.850 280 D CB 0.950 41.763 40.800 0.023 0.000 1.061 280 D HN 0.443 nan 8.370 nan 0.000 0.487 281 N N 2.910 121.627 118.700 0.028 0.000 2.512 281 N HA -0.081 4.667 4.740 0.014 0.000 0.183 281 N C 1.410 176.935 175.510 0.025 0.000 1.073 281 N CA 0.502 53.567 53.050 0.026 0.000 0.911 281 N CB 0.109 38.615 38.487 0.031 0.000 0.964 281 N HN 0.523 nan 8.380 nan 0.000 0.447 282 A N 1.437 124.273 122.820 0.027 0.000 1.898 282 A HA -0.146 4.182 4.320 0.014 0.000 0.216 282 A C 1.600 179.195 177.584 0.018 0.000 1.181 282 A CA 1.917 53.968 52.037 0.024 0.000 0.620 282 A CB -0.077 18.938 19.000 0.026 0.000 0.819 282 A HN 0.397 nan 8.150 nan 0.000 0.442 283 D N -4.381 116.029 120.400 0.017 0.000 2.514 283 D HA 0.269 4.917 4.640 0.014 0.000 0.225 283 D C 1.050 177.357 176.300 0.011 0.000 1.159 283 D CA 1.005 55.012 54.000 0.013 0.000 0.823 283 D CB -0.385 40.422 40.800 0.011 0.000 1.097 283 D HN 0.906 nan 8.370 nan 0.000 0.519 284 G N 0.985 109.792 108.800 0.012 0.000 2.157 284 G HA2 -0.273 3.695 3.960 0.014 0.000 0.248 284 G HA3 -0.273 3.695 3.960 0.014 0.000 0.248 284 G C 0.357 175.261 174.900 0.007 0.000 0.979 284 G CA 0.441 45.546 45.100 0.009 0.000 0.650 284 G HN 0.845 nan 8.290 nan 0.000 0.529 285 S N -0.189 115.515 115.700 0.007 0.000 2.576 285 S HA 0.596 5.074 4.470 0.014 0.000 0.276 285 S C 0.258 174.859 174.600 0.002 0.000 1.339 285 S CA 0.436 58.639 58.200 0.004 0.000 1.039 285 S CB 1.708 64.911 63.200 0.005 0.000 0.902 285 S HN 0.525 nan 8.310 nan 0.000 0.516 286 T N 3.476 118.029 114.554 -0.002 0.000 2.749 286 T HA 0.300 4.658 4.350 0.014 0.000 0.295 286 T C 0.994 175.690 174.700 -0.007 0.000 0.936 286 T CA -0.378 61.718 62.100 -0.006 0.000 1.060 286 T CB 0.536 69.399 68.868 -0.009 0.000 0.904 286 T HN 0.641 nan 8.240 nan 0.000 0.500 287 M N 2.883 122.478 119.600 -0.008 0.000 2.486 287 M HA 0.355 4.844 4.480 0.014 0.000 0.264 287 M C 0.313 176.605 176.300 -0.013 0.000 1.125 287 M CA 0.677 55.971 55.300 -0.009 0.000 1.144 287 M CB 0.451 33.045 32.600 -0.010 0.000 1.353 287 M HN 0.391 nan 8.290 nan 0.000 0.466 288 L N -0.092 121.121 121.223 -0.017 0.000 2.513 288 L HA 0.500 4.849 4.340 0.014 0.000 0.261 288 L C -2.148 174.703 176.870 -0.031 0.000 0.945 288 L CA -0.563 54.265 54.840 -0.020 0.000 0.848 288 L CB 2.275 44.327 42.059 -0.011 0.000 1.334 288 L HN -0.197 nan 8.230 nan 0.000 0.407 289 D N 4.086 124.457 120.400 -0.049 0.000 2.478 289 D HA 0.362 5.010 4.640 0.014 0.000 0.240 289 D C -1.538 174.690 176.300 -0.119 0.000 1.364 289 D CA -0.319 53.642 54.000 -0.064 0.000 0.987 289 D CB 1.379 42.152 40.800 -0.045 0.000 1.328 289 D HN 0.335 nan 8.370 nan 0.000 0.584 290 K N 2.550 122.838 120.400 -0.187 0.000 2.259 290 K HA 0.560 4.888 4.320 0.014 0.000 0.249 290 K C -0.170 176.195 176.600 -0.393 0.000 0.942 290 K CA -0.739 55.300 56.287 -0.413 0.000 0.816 290 K CB 2.457 34.518 32.500 -0.732 0.000 1.155 290 K HN 0.336 nan 8.250 nan 0.000 0.428 291 R N 2.126 122.366 120.500 -0.433 0.000 2.409 291 R HA 0.347 4.695 4.340 0.014 0.000 0.313 291 R C -1.075 175.081 176.300 -0.241 0.000 0.953 291 R CA -0.690 55.269 56.100 -0.235 0.000 0.849 291 R CB 0.935 31.034 30.300 -0.334 0.000 1.171 291 R HN 0.400 nan 8.270 nan 0.000 0.458 292 Y N 1.430 121.810 120.300 0.133 0.000 2.328 292 Y HA 0.306 4.865 4.550 0.015 0.000 0.336 292 Y C -0.027 175.967 175.900 0.156 0.000 0.960 292 Y CA -1.079 57.085 58.100 0.107 0.000 1.134 292 Y CB 1.990 40.517 38.460 0.112 0.000 1.166 292 Y HN 0.212 nan 8.280 nan 0.000 0.464 293 V N 5.992 126.066 119.914 0.267 0.000 2.350 293 V HA 0.313 4.441 4.120 0.014 0.000 0.276 293 V C -0.106 176.078 176.094 0.150 0.000 1.028 293 V CA -0.683 61.741 62.300 0.207 0.000 0.860 293 V CB 0.623 32.523 31.823 0.129 0.000 0.990 293 V HN 0.469 nan 8.190 nan 0.000 0.453 294 I N 5.105 125.757 120.570 0.136 0.000 2.365 294 I HA 0.332 4.511 4.170 0.014 0.000 0.291 294 I C 1.092 177.243 176.117 0.057 0.000 1.004 294 I CA -0.002 61.305 61.300 0.011 0.000 1.311 294 I CB 1.348 39.289 38.000 -0.098 0.000 1.401 294 I HN 0.742 nan 8.210 nan 0.000 0.491 295 T N 0.682 115.247 114.554 0.018 0.000 3.252 295 T HA 0.150 4.509 4.350 0.014 0.000 0.286 295 T C 0.556 175.314 174.700 0.098 0.000 1.013 295 T CA -0.570 61.578 62.100 0.079 0.000 0.914 295 T CB -0.462 68.434 68.868 0.047 0.000 1.131 295 T HN 0.553 nan 8.240 nan 0.000 0.529 296 N N 0.862 119.639 118.700 0.127 0.000 2.641 296 N HA -0.151 4.597 4.740 0.014 0.000 0.267 296 N C 0.829 176.375 175.510 0.060 0.000 1.087 296 N CA 1.394 54.535 53.050 0.152 0.000 0.731 296 N CB -1.348 37.268 38.487 0.215 0.000 0.886 296 N HN 1.012 nan 8.380 nan 0.000 0.547 297 G N 0.521 109.323 108.800 0.002 0.000 3.819 297 G HA2 -0.190 3.778 3.960 0.014 0.000 0.210 297 G HA3 -0.190 3.778 3.960 0.014 0.000 0.210 297 G C 0.508 175.385 174.900 -0.039 0.000 1.018 297 G CA 0.329 45.425 45.100 -0.007 0.000 0.882 297 G HN 0.545 nan 8.290 nan 0.000 0.377 298 N N 1.503 120.163 118.700 -0.066 0.000 2.314 298 N HA 0.160 4.908 4.740 0.014 0.000 0.200 298 N C 1.501 176.930 175.510 -0.136 0.000 1.135 298 N CA 0.630 53.633 53.050 -0.077 0.000 0.835 298 N CB 0.274 38.730 38.487 -0.052 0.000 0.989 298 N HN 0.427 nan 8.380 nan 0.000 0.478 299 Q N 0.633 120.305 119.800 -0.213 0.000 2.096 299 Q HA 0.042 4.390 4.340 0.014 0.000 0.204 299 Q C 1.871 177.863 176.000 -0.012 0.000 0.982 299 Q CA 1.514 57.105 55.803 -0.353 0.000 0.850 299 Q CB -0.184 28.273 28.738 -0.468 0.000 0.901 299 Q HN 0.406 nan 8.270 nan 0.000 0.422 300 L N -0.498 120.740 121.223 0.026 0.000 2.109 300 L HA -0.090 4.258 4.340 0.014 0.000 0.207 300 L C 2.336 179.204 176.870 -0.003 0.000 1.086 300 L CA 0.853 55.722 54.840 0.049 0.000 0.760 300 L CB -0.647 41.428 42.059 0.027 0.000 0.910 300 L HN 0.243 nan 8.230 nan 0.000 0.437 301 A N 0.334 123.135 122.820 -0.032 0.000 1.898 301 A HA -0.159 4.169 4.320 0.014 0.000 0.216 301 A C 2.185 179.730 177.584 -0.064 0.000 1.181 301 A CA 1.202 53.215 52.037 -0.040 0.000 0.620 301 A CB -0.407 18.572 19.000 -0.035 0.000 0.819 301 A HN 0.235 nan 8.150 nan 0.000 0.442 302 I N -0.083 120.419 120.570 -0.114 0.000 2.226 302 I HA -0.251 3.927 4.170 0.014 0.000 0.245 302 I C 2.662 178.601 176.117 -0.297 0.000 1.100 302 I CA 1.943 63.069 61.300 -0.290 0.000 1.374 302 I CB -1.315 36.464 38.000 -0.369 0.000 1.057 302 I HN 0.583 nan 8.210 nan 0.000 0.413 303 Q N 0.945 120.682 119.800 -0.106 0.000 2.124 303 Q HA -0.272 4.076 4.340 0.014 0.000 0.202 303 Q C 1.975 177.940 176.000 -0.058 0.000 0.977 303 Q CA 2.223 57.983 55.803 -0.072 0.000 0.850 303 Q CB -0.090 28.662 28.738 0.023 0.000 0.901 303 Q HN 0.467 nan 8.270 nan 0.000 0.429 304 N N 0.288 118.964 118.700 -0.040 0.000 2.142 304 N HA -0.192 4.557 4.740 0.014 0.000 0.186 304 N C 1.354 176.879 175.510 0.024 0.000 1.023 304 N CA 1.741 54.780 53.050 -0.018 0.000 0.852 304 N CB -0.232 38.244 38.487 -0.019 0.000 0.998 304 N HN 0.309 nan 8.380 nan 0.000 0.424 305 D N -0.771 119.640 120.400 0.019 0.000 2.117 305 D HA -0.158 4.490 4.640 0.014 0.000 0.197 305 D C 1.900 178.290 176.300 0.149 0.000 0.987 305 D CA 0.825 54.880 54.000 0.091 0.000 0.829 305 D CB -0.178 40.705 40.800 0.139 0.000 0.961 305 D HN 0.288 nan 8.370 nan 0.000 0.460 306 L N 0.104 121.400 121.223 0.120 0.000 2.046 306 L HA -0.040 4.308 4.340 0.014 0.000 0.208 306 L C 2.050 179.014 176.870 0.157 0.000 1.077 306 L CA 1.493 56.441 54.840 0.179 0.000 0.747 306 L CB -0.525 41.600 42.059 0.111 0.000 0.896 306 L HN 0.191 nan 8.230 nan 0.000 0.432 307 L N -0.690 120.607 121.223 0.122 0.000 2.046 307 L HA -0.204 4.145 4.340 0.014 0.000 0.208 307 L C 2.532 179.660 176.870 0.430 0.000 1.077 307 L CA 1.496 56.473 54.840 0.227 0.000 0.747 307 L CB -0.620 41.427 42.059 -0.020 0.000 0.896 307 L HN 0.349 nan 8.230 nan 0.000 0.432 308 E N -0.329 120.032 120.200 0.269 0.000 2.077 308 E HA -0.181 4.177 4.350 0.014 0.000 0.193 308 E C 2.300 178.989 176.600 0.147 0.000 0.989 308 E CA 1.548 58.081 56.400 0.221 0.000 0.800 308 E CB -0.048 29.734 29.700 0.136 0.000 0.746 308 E HN 0.379 nan 8.360 nan 0.000 0.452 309 S N 0.881 116.663 115.700 0.136 0.000 2.383 309 S HA -0.061 4.417 4.470 0.014 0.000 0.227 309 S C 2.017 176.656 174.600 0.066 0.000 1.026 309 S CA 0.611 58.864 58.200 0.088 0.000 0.981 309 S CB -0.087 63.171 63.200 0.096 0.000 0.818 309 S HN 0.166 nan 8.310 nan 0.000 0.472 310 L N 0.994 122.285 121.223 0.113 0.000 2.093 310 L HA -0.077 4.272 4.340 0.014 0.000 0.208 310 L C 2.735 179.583 176.870 -0.037 0.000 1.085 310 L CA 1.051 55.934 54.840 0.072 0.000 0.755 310 L CB -0.532 41.633 42.059 0.175 0.000 0.904 310 L HN 0.332 nan 8.230 nan 0.000 0.435 311 S N -0.033 115.630 115.700 -0.061 0.000 2.359 311 S HA -0.281 4.198 4.470 0.014 0.000 0.224 311 S C 2.103 176.577 174.600 -0.211 0.000 1.035 311 S CA 1.844 59.818 58.200 -0.378 0.000 1.018 311 S CB -0.081 62.827 63.200 -0.488 0.000 0.876 311 S HN 0.318 nan 8.310 nan 0.000 0.448 312 K N 0.341 120.684 120.400 -0.095 0.000 2.025 312 K HA 0.006 4.334 4.320 0.014 0.000 0.207 312 K C 2.245 178.815 176.600 -0.051 0.000 1.049 312 K CA 1.177 57.427 56.287 -0.060 0.000 0.933 312 K CB -0.533 31.952 32.500 -0.024 0.000 0.714 312 K HN 0.392 nan 8.250 nan 0.000 0.438 313 A N 0.898 123.694 122.820 -0.042 0.000 1.972 313 A HA -0.069 4.259 4.320 0.014 0.000 0.219 313 A C 1.817 179.380 177.584 -0.036 0.000 1.169 313 A CA 1.148 53.166 52.037 -0.032 0.000 0.635 313 A CB -0.307 18.676 19.000 -0.028 0.000 0.810 313 A HN 0.341 nan 8.150 nan 0.000 0.446 314 L N -0.979 120.203 121.223 -0.069 0.000 2.628 314 L HA 0.120 4.468 4.340 0.014 0.000 0.229 314 L C 0.593 177.497 176.870 0.056 0.000 1.137 314 L CA 0.062 54.885 54.840 -0.028 0.000 0.909 314 L CB -0.369 41.557 42.059 -0.221 0.000 1.137 314 L HN 0.501 nan 8.230 nan 0.000 0.470 315 N N 2.036 120.725 118.700 -0.018 0.000 2.705 315 N HA -0.264 4.485 4.740 0.014 0.000 0.255 315 N C -0.134 175.348 175.510 -0.047 0.000 1.008 315 N CA 0.532 53.565 53.050 -0.029 0.000 0.742 315 N CB -0.624 37.866 38.487 0.006 0.000 0.906 315 N HN 0.408 nan 8.380 nan 0.000 0.541 316 Q N 0.174 119.878 119.800 -0.160 0.000 2.695 316 Q HA 0.515 4.863 4.340 0.014 0.000 0.246 316 Q C -2.819 172.874 176.000 -0.512 0.000 0.961 316 Q CA -1.703 53.950 55.803 -0.250 0.000 0.708 316 Q CB 1.351 29.946 28.738 -0.238 0.000 1.282 316 Q HN 0.202 nan 8.270 nan 0.000 0.482 317 P HA 0.081 nan 4.420 nan 0.000 0.271 317 P C -0.931 176.188 177.300 -0.302 0.000 1.218 317 P CA 0.073 62.984 63.100 -0.316 0.000 0.780 317 P CB 0.429 32.054 31.700 -0.125 0.000 0.901 318 W N 3.945 125.233 121.300 -0.019 0.000 2.335 318 W HA 0.273 4.942 4.660 0.016 0.000 0.306 318 W C -1.570 174.886 176.519 -0.105 0.000 1.216 318 W CA -1.977 55.326 57.345 -0.071 0.000 1.237 318 W CB 0.036 29.435 29.460 -0.100 0.000 1.243 318 W HN 0.318 nan 8.180 nan 0.000 0.493 319 P HA -0.064 nan 4.420 nan 0.000 0.272 319 P C 0.466 177.729 177.300 -0.062 0.000 1.230 319 P CA 0.026 63.137 63.100 0.019 0.000 0.788 319 P CB 1.117 32.847 31.700 0.050 0.000 0.949 320 Q N 1.688 121.473 119.800 -0.025 0.000 2.077 320 Q HA -0.229 4.120 4.340 0.014 0.000 0.206 320 Q C 2.350 178.302 176.000 -0.080 0.000 0.989 320 Q CA 2.057 57.839 55.803 -0.035 0.000 0.853 320 Q CB -0.526 28.210 28.738 -0.003 0.000 0.907 320 Q HN 0.380 nan 8.270 nan 0.000 0.418 321 R N -0.914 119.544 120.500 -0.070 0.000 2.120 321 R HA -0.130 4.218 4.340 0.014 0.000 0.234 321 R C 2.202 178.357 176.300 -0.242 0.000 1.123 321 R CA 1.518 57.591 56.100 -0.045 0.000 0.975 321 R CB -0.253 30.136 30.300 0.148 0.000 0.866 321 R HN 0.395 nan 8.270 nan 0.000 0.446 322 M N 0.643 119.823 119.600 -0.701 0.000 2.132 322 M HA -0.179 4.310 4.480 0.014 0.000 0.263 322 M C 1.677 177.729 176.300 -0.413 0.000 1.065 322 M CA 1.803 56.516 55.300 -0.978 0.000 1.122 322 M CB -0.295 31.499 32.600 -1.343 0.000 1.365 322 M HN 0.249 nan 8.290 nan 0.000 0.411 323 Q N -0.145 119.493 119.800 -0.271 0.000 2.084 323 Q HA -0.239 4.110 4.340 0.014 0.000 0.202 323 Q C 1.953 177.889 176.000 -0.106 0.000 0.978 323 Q CA 2.057 57.766 55.803 -0.156 0.000 0.844 323 Q CB -0.302 28.389 28.738 -0.077 0.000 0.898 323 Q HN 0.646 nan 8.270 nan 0.000 0.426 324 E N 0.115 120.265 120.200 -0.082 0.000 2.077 324 E HA -0.177 4.181 4.350 0.014 0.000 0.193 324 E C 1.708 178.290 176.600 -0.029 0.000 0.989 324 E CA 1.579 57.958 56.400 -0.035 0.000 0.800 324 E CB 0.138 29.832 29.700 -0.010 0.000 0.746 324 E HN 0.241 nan 8.360 nan 0.000 0.452 325 T N 1.461 115.991 114.554 -0.041 0.000 2.746 325 T HA -0.125 4.234 4.350 0.014 0.000 0.267 325 T C 1.860 176.523 174.700 -0.063 0.000 1.039 325 T CA 1.068 63.158 62.100 -0.016 0.000 1.142 325 T CB -0.195 68.703 68.868 0.051 0.000 0.866 325 T HN 0.168 nan 8.240 nan 0.000 0.444 326 L N 0.947 122.111 121.223 -0.098 0.000 2.127 326 L HA -0.136 4.213 4.340 0.014 0.000 0.211 326 L C 2.933 179.762 176.870 -0.067 0.000 1.089 326 L CA 1.078 55.852 54.840 -0.111 0.000 0.757 326 L CB -0.481 41.489 42.059 -0.149 0.000 0.899 326 L HN 0.253 nan 8.230 nan 0.000 0.434 327 Q N 0.068 119.855 119.800 -0.021 0.000 2.224 327 Q HA -0.176 4.173 4.340 0.014 0.000 0.203 327 Q C 1.914 177.918 176.000 0.008 0.000 0.970 327 Q CA 1.293 57.140 55.803 0.074 0.000 0.865 327 Q CB 0.030 28.811 28.738 0.073 0.000 0.922 327 Q HN 0.550 nan 8.270 nan 0.000 0.445 328 K N 0.158 120.536 120.400 -0.036 0.000 2.334 328 K HA 0.142 4.470 4.320 0.014 0.000 0.195 328 K C 1.910 178.470 176.600 -0.066 0.000 1.045 328 K CA 0.269 56.548 56.287 -0.014 0.000 1.004 328 K CB 0.470 32.988 32.500 0.030 0.000 0.837 328 K HN 0.216 nan 8.250 nan 0.000 0.510 329 I N -1.695 118.725 120.570 -0.250 0.000 3.956 329 I HA 0.227 4.405 4.170 0.014 0.000 0.333 329 I C -0.275 175.616 176.117 -0.377 0.000 1.302 329 I CA -0.147 60.770 61.300 -0.640 0.000 1.122 329 I CB 0.285 37.847 38.000 -0.730 0.000 1.013 329 I HN -0.157 nan 8.210 nan 0.000 0.405 330 L N 3.049 124.052 121.223 -0.367 0.000 2.362 330 L HA 0.618 4.966 4.340 0.014 0.000 0.271 330 L C -2.518 173.624 176.870 -1.215 0.000 1.002 330 L CA -2.078 52.381 54.840 -0.635 0.000 0.818 330 L CB 2.050 43.900 42.059 -0.349 0.000 1.298 330 L HN -0.145 nan 8.230 nan 0.000 0.420 331 P HA 0.107 nan 4.420 nan 0.000 0.275 331 P C -0.448 176.360 177.300 -0.820 0.000 1.227 331 P CA -0.000 62.063 63.100 -1.727 0.000 0.781 331 P CB 0.674 31.647 31.700 -1.213 0.000 0.906 332 H N 0.522 119.252 119.070 -0.566 0.000 2.575 332 H HA 0.175 4.740 4.556 0.014 0.000 0.267 332 H C 0.501 175.703 175.328 -0.211 0.000 0.966 332 H CA -0.268 55.597 56.048 -0.305 0.000 1.165 332 H CB 0.431 30.058 29.762 -0.224 0.000 1.433 332 H HN 0.188 nan 8.280 nan 0.000 0.544 333 R N 1.351 121.778 120.500 -0.123 0.000 2.248 333 R HA 0.056 4.404 4.340 0.014 0.000 0.337 333 R C 1.037 177.297 176.300 -0.067 0.000 1.085 333 R CA -0.034 56.024 56.100 -0.071 0.000 0.934 333 R CB 0.910 31.177 30.300 -0.056 0.000 1.034 333 R HN 0.329 nan 8.270 nan 0.000 0.465 334 G N 2.359 111.139 108.800 -0.034 0.000 2.450 334 G HA2 -0.314 3.654 3.960 0.014 0.000 0.220 334 G HA3 -0.314 3.654 3.960 0.014 0.000 0.220 334 G C 1.370 176.277 174.900 0.012 0.000 1.130 334 G CA 0.794 45.884 45.100 -0.016 0.000 0.760 334 G HN 0.655 nan 8.290 nan 0.000 0.557 335 A N 0.223 123.054 122.820 0.018 0.000 2.125 335 A HA 0.174 4.502 4.320 0.014 0.000 0.219 335 A C 2.183 179.807 177.584 0.066 0.000 1.156 335 A CA 0.895 52.958 52.037 0.043 0.000 0.671 335 A CB -0.200 18.822 19.000 0.037 0.000 0.794 335 A HN 0.394 nan 8.150 nan 0.000 0.459 336 L N -1.159 120.093 121.223 0.048 0.000 2.585 336 L HA 0.147 4.495 4.340 0.014 0.000 0.226 336 L C 1.946 178.892 176.870 0.126 0.000 1.113 336 L CA -0.106 54.784 54.840 0.083 0.000 0.876 336 L CB -0.193 41.896 42.059 0.049 0.000 1.072 336 L HN 0.307 nan 8.230 nan 0.000 0.468 337 L N -0.270 121.018 121.223 0.107 0.000 2.017 337 L HA -0.188 4.161 4.340 0.014 0.000 0.208 337 L C 2.606 179.691 176.870 0.358 0.000 1.073 337 L CA 1.588 56.539 54.840 0.185 0.000 0.745 337 L CB -0.698 41.475 42.059 0.189 0.000 0.894 337 L HN 0.216 nan 8.230 nan 0.000 0.432 338 T N -0.449 114.283 114.554 0.296 0.000 2.684 338 T HA -0.174 4.184 4.350 0.014 0.000 0.267 338 T C 1.660 176.554 174.700 0.323 0.000 1.036 338 T CA 1.728 64.022 62.100 0.323 0.000 1.148 338 T CB -0.282 68.764 68.868 0.298 0.000 0.863 338 T HN 0.277 nan 8.240 nan 0.000 0.436 339 N N 0.517 119.380 118.700 0.272 0.000 2.244 339 N HA 0.027 4.776 4.740 0.014 0.000 0.183 339 N C 1.372 177.050 175.510 0.280 0.000 1.016 339 N CA 0.469 53.673 53.050 0.256 0.000 0.866 339 N CB -0.496 38.121 38.487 0.216 0.000 0.980 339 N HN 0.348 nan 8.380 nan 0.000 0.430 340 F N 0.305 120.334 119.950 0.133 0.000 2.146 340 F HA -0.155 4.378 4.527 0.010 0.000 0.298 340 F C 1.650 177.489 175.800 0.066 0.000 1.096 340 F CA 1.276 59.322 58.000 0.077 0.000 1.275 340 F CB -0.347 38.635 39.000 -0.031 0.000 1.008 340 F HN -0.009 nan 8.300 nan 0.000 0.480 341 Y N -0.033 120.401 120.300 0.223 0.000 2.242 341 Y HA -0.201 4.357 4.550 0.014 0.000 0.291 341 Y C 2.602 178.565 175.900 0.104 0.000 1.137 341 Y CA 1.610 59.795 58.100 0.140 0.000 1.181 341 Y CB -0.969 37.611 38.460 0.202 0.000 0.989 341 Y HN 0.128 nan 8.280 nan 0.000 0.527 342 Q N 0.312 120.261 119.800 0.248 0.000 2.050 342 Q HA -0.141 4.207 4.340 0.014 0.000 0.202 342 Q C 2.409 178.489 176.000 0.134 0.000 0.980 342 Q CA 1.829 57.708 55.803 0.126 0.000 0.840 342 Q CB -0.553 28.286 28.738 0.168 0.000 0.898 342 Q HN 0.404 nan 8.270 nan 0.000 0.424 343 A N -0.136 122.794 122.820 0.184 0.000 1.933 343 A HA -0.251 4.078 4.320 0.014 0.000 0.218 343 A C 2.128 179.788 177.584 0.128 0.000 1.175 343 A CA 1.769 53.925 52.037 0.197 0.000 0.628 343 A CB -1.084 17.968 19.000 0.086 0.000 0.814 343 A HN 0.690 nan 8.150 nan 0.000 0.444 344 H N -0.600 118.416 119.070 -0.090 0.000 2.321 344 H HA -0.181 4.383 4.556 0.013 0.000 0.300 344 H C 1.870 177.251 175.328 0.088 0.000 1.087 344 H CA 2.066 58.082 56.048 -0.053 0.000 1.319 344 H CB -0.123 29.568 29.762 -0.117 0.000 1.379 344 H HN 0.466 nan 8.280 nan 0.000 0.501 345 D N -0.202 120.229 120.400 0.052 0.000 2.117 345 D HA -0.161 4.487 4.640 0.014 0.000 0.197 345 D C 2.000 178.360 176.300 0.100 0.000 0.987 345 D CA 0.972 54.980 54.000 0.013 0.000 0.829 345 D CB -0.397 40.386 40.800 -0.028 0.000 0.961 345 D HN 0.334 nan 8.370 nan 0.000 0.460 346 Y N 0.189 120.551 120.300 0.104 0.000 2.224 346 Y HA -0.097 4.462 4.550 0.015 0.000 0.289 346 Y C 2.181 178.183 175.900 0.171 0.000 1.146 346 Y CA 0.791 58.947 58.100 0.095 0.000 1.182 346 Y CB -0.781 37.703 38.460 0.041 0.000 0.983 346 Y HN 0.053 nan 8.280 nan 0.000 0.524 347 L N -0.140 121.261 121.223 0.297 0.000 2.012 347 L HA -0.206 4.143 4.340 0.014 0.000 0.210 347 L C 2.023 179.171 176.870 0.464 0.000 1.073 347 L CA 1.676 56.716 54.840 0.333 0.000 0.748 347 L CB -0.874 41.295 42.059 0.183 0.000 0.891 347 L HN 0.202 nan 8.230 nan 0.000 0.431 348 L N -1.094 120.268 121.223 0.232 0.000 2.079 348 L HA -0.279 4.069 4.340 0.014 0.000 0.210 348 L C 2.557 179.581 176.870 0.257 0.000 1.081 348 L CA 1.509 56.450 54.840 0.167 0.000 0.752 348 L CB -0.925 41.051 42.059 -0.139 0.000 0.896 348 L HN 0.402 nan 8.230 nan 0.000 0.433 349 H N -0.426 118.747 119.070 0.172 0.000 2.353 349 H HA -0.065 4.500 4.556 0.015 0.000 0.300 349 H C 1.903 177.173 175.328 -0.098 0.000 1.090 349 H CA 1.387 57.456 56.048 0.035 0.000 1.327 349 H CB -0.344 29.409 29.762 -0.015 0.000 1.383 349 H HN 0.427 nan 8.280 nan 0.000 0.508 350 G N 0.361 109.245 108.800 0.140 0.000 2.234 350 G HA2 -0.313 3.655 3.960 0.014 0.000 0.260 350 G HA3 -0.313 3.655 3.960 0.014 0.000 0.260 350 G C 0.229 174.878 174.900 -0.417 0.000 0.987 350 G CA 0.444 45.398 45.100 -0.243 0.000 0.625 350 G HN 0.650 nan 8.290 nan 0.000 0.532 351 D N 1.056 121.147 120.400 -0.515 0.000 2.360 351 D HA 0.267 4.916 4.640 0.014 0.000 0.242 351 D C 1.291 177.528 176.300 -0.105 0.000 1.184 351 D CA 0.240 54.016 54.000 -0.374 0.000 0.930 351 D CB 0.580 41.123 40.800 -0.427 0.000 1.161 351 D HN 0.246 nan 8.370 nan 0.000 0.447 352 D N 1.103 121.499 120.400 -0.007 0.000 2.123 352 D HA -0.256 4.392 4.640 0.014 0.000 0.196 352 D C 1.428 177.737 176.300 0.015 0.000 0.992 352 D CA 1.393 55.428 54.000 0.058 0.000 0.833 352 D CB -0.283 40.642 40.800 0.209 0.000 0.954 352 D HN 0.433 nan 8.370 nan 0.000 0.455 353 K N 0.244 120.634 120.400 -0.018 0.000 2.097 353 K HA 0.001 4.329 4.320 0.014 0.000 0.205 353 K C 2.474 178.996 176.600 -0.130 0.000 1.050 353 K CA 1.125 57.374 56.287 -0.064 0.000 0.938 353 K CB -0.037 32.431 32.500 -0.054 0.000 0.718 353 K HN 0.042 nan 8.250 nan 0.000 0.442 354 S N 1.548 117.194 115.700 -0.091 0.000 2.368 354 S HA -0.068 4.410 4.470 0.014 0.000 0.225 354 S C 1.933 176.473 174.600 -0.100 0.000 1.030 354 S CA 1.007 59.157 58.200 -0.082 0.000 0.999 354 S CB -0.182 63.109 63.200 0.152 0.000 0.844 354 S HN 0.199 nan 8.310 nan 0.000 0.459 355 L N 1.583 122.798 121.223 -0.013 0.000 2.093 355 L HA -0.112 4.236 4.340 0.014 0.000 0.208 355 L C 2.144 179.000 176.870 -0.022 0.000 1.085 355 L CA 0.844 55.702 54.840 0.030 0.000 0.755 355 L CB -0.826 41.273 42.059 0.066 0.000 0.904 355 L HN 0.259 nan 8.230 nan 0.000 0.435 356 N N 0.357 119.025 118.700 -0.053 0.000 2.061 356 N HA -0.227 4.521 4.740 0.014 0.000 0.193 356 N C 1.947 177.382 175.510 -0.126 0.000 1.030 356 N CA 1.249 54.258 53.050 -0.069 0.000 0.856 356 N CB -0.340 38.101 38.487 -0.076 0.000 1.023 356 N HN 0.147 nan 8.380 nan 0.000 0.424 357 R N 1.105 121.449 120.500 -0.261 0.000 2.075 357 R HA 0.141 4.489 4.340 0.014 0.000 0.232 357 R C 1.930 178.086 176.300 -0.240 0.000 1.126 357 R CA 1.380 57.255 56.100 -0.375 0.000 0.963 357 R CB -0.914 28.878 30.300 -0.846 0.000 0.858 357 R HN 0.200 nan 8.270 nan 0.000 0.435 358 A N -0.618 122.100 122.820 -0.169 0.000 1.908 358 A HA -0.192 4.136 4.320 0.014 0.000 0.218 358 A C 2.305 179.910 177.584 0.035 0.000 1.181 358 A CA 2.111 54.173 52.037 0.042 0.000 0.627 358 A CB -1.155 17.918 19.000 0.121 0.000 0.818 358 A HN 0.463 nan 8.150 nan 0.000 0.445 359 S N -0.623 115.083 115.700 0.010 0.000 2.368 359 S HA -0.212 4.266 4.470 0.014 0.000 0.225 359 S C 1.910 176.520 174.600 0.016 0.000 1.030 359 S CA 1.742 59.952 58.200 0.017 0.000 0.999 359 S CB -0.392 62.815 63.200 0.012 0.000 0.844 359 S HN 0.657 nan 8.310 nan 0.000 0.459 360 E N 0.526 120.724 120.200 -0.003 0.000 2.058 360 E HA -0.141 4.218 4.350 0.014 0.000 0.194 360 E C 2.171 178.793 176.600 0.038 0.000 0.997 360 E CA 1.530 57.934 56.400 0.006 0.000 0.801 360 E CB -0.304 29.385 29.700 -0.018 0.000 0.746 360 E HN 0.481 nan 8.360 nan 0.000 0.450 361 L N 0.543 121.799 121.223 0.055 0.000 2.046 361 L HA -0.211 4.137 4.340 0.014 0.000 0.208 361 L C 2.463 179.407 176.870 0.123 0.000 1.077 361 L CA 0.911 55.814 54.840 0.105 0.000 0.747 361 L CB -0.318 41.831 42.059 0.149 0.000 0.896 361 L HN 0.171 nan 8.230 nan 0.000 0.432 362 L N -0.743 120.544 121.223 0.107 0.000 2.093 362 L HA -0.109 4.239 4.340 0.014 0.000 0.208 362 L C 2.664 179.585 176.870 0.086 0.000 1.085 362 L CA 1.221 56.131 54.840 0.117 0.000 0.755 362 L CB -1.083 41.023 42.059 0.078 0.000 0.904 362 L HN 0.304 nan 8.230 nan 0.000 0.435 363 G N -0.287 108.548 108.800 0.058 0.000 2.422 363 G HA2 -0.238 3.730 3.960 0.014 0.000 0.218 363 G HA3 -0.238 3.730 3.960 0.014 0.000 0.218 363 G C 1.428 176.361 174.900 0.056 0.000 1.146 363 G CA 0.632 45.758 45.100 0.043 0.000 0.769 363 G HN 0.418 nan 8.290 nan 0.000 0.547 364 E N 0.007 120.249 120.200 0.070 0.000 2.072 364 E HA -0.052 4.306 4.350 0.014 0.000 0.191 364 E C 2.496 179.154 176.600 0.097 0.000 0.985 364 E CA 0.599 57.045 56.400 0.076 0.000 0.801 364 E CB -0.147 29.601 29.700 0.081 0.000 0.750 364 E HN 0.479 nan 8.360 nan 0.000 0.452 365 I N 0.717 121.366 120.570 0.133 0.000 2.226 365 I HA -0.270 3.908 4.170 0.014 0.000 0.245 365 I C 2.349 178.557 176.117 0.152 0.000 1.100 365 I CA 0.809 62.214 61.300 0.175 0.000 1.374 365 I CB -0.218 37.950 38.000 0.279 0.000 1.057 365 I HN -0.006 nan 8.210 nan 0.000 0.413 366 V N 0.425 120.405 119.914 0.110 0.000 2.287 366 V HA -0.350 3.778 4.120 0.014 0.000 0.248 366 V C 2.482 178.613 176.094 0.062 0.000 1.053 366 V CA 2.195 64.536 62.300 0.069 0.000 1.027 366 V CB -0.726 31.113 31.823 0.026 0.000 0.646 366 V HN 0.534 nan 8.190 nan 0.000 0.447 367 Q N -0.390 119.444 119.800 0.056 0.000 2.084 367 Q HA -0.190 4.158 4.340 0.014 0.000 0.202 367 Q C 2.334 178.366 176.000 0.052 0.000 0.978 367 Q CA 2.045 57.876 55.803 0.046 0.000 0.844 367 Q CB -0.083 28.679 28.738 0.040 0.000 0.898 367 Q HN 0.613 nan 8.270 nan 0.000 0.426 368 S N -0.323 115.416 115.700 0.066 0.000 2.428 368 S HA -0.008 4.470 4.470 0.014 0.000 0.230 368 S C 0.811 175.450 174.600 0.065 0.000 1.014 368 S CA 0.689 58.927 58.200 0.062 0.000 0.957 368 S CB 0.237 63.479 63.200 0.070 0.000 0.784 368 S HN 0.187 nan 8.310 nan 0.000 0.499 369 S N 0.813 116.566 115.700 0.089 0.000 2.204 369 S HA 0.381 4.859 4.470 0.014 0.000 0.147 369 S C -2.490 172.179 174.600 0.115 0.000 1.711 369 S CA -1.350 56.911 58.200 0.102 0.000 1.274 369 S CB 0.513 63.790 63.200 0.129 0.000 1.257 369 S HN -0.017 nan 8.310 nan 0.000 0.404 370 P HA -0.144 nan 4.420 nan 0.000 0.219 370 P C 1.531 178.869 177.300 0.064 0.000 1.146 370 P CA 0.838 63.972 63.100 0.056 0.000 0.808 370 P CB 0.131 31.854 31.700 0.038 0.000 0.779 371 E N -0.645 119.605 120.200 0.083 0.000 2.274 371 E HA -0.153 4.205 4.350 0.014 0.000 0.194 371 E C 0.461 177.149 176.600 0.147 0.000 0.996 371 E CA 0.432 56.885 56.400 0.089 0.000 0.840 371 E CB -0.899 28.846 29.700 0.075 0.000 0.772 371 E HN 0.201 nan 8.360 nan 0.000 0.491 372 F N 3.766 123.700 119.950 -0.027 0.000 2.652 372 F HA 0.228 4.761 4.527 0.009 0.000 0.352 372 F C 0.692 176.493 175.800 0.002 0.000 1.259 372 F CA -0.395 57.577 58.000 -0.047 0.000 1.249 372 F CB -0.217 38.730 39.000 -0.088 0.000 1.628 372 F HN -0.224 nan 8.300 nan 0.000 0.654 373 T N 2.723 117.263 114.554 -0.024 0.000 2.833 373 T HA -0.266 4.092 4.350 0.014 0.000 0.269 373 T C 1.655 176.206 174.700 -0.247 0.000 1.054 373 T CA 1.676 63.713 62.100 -0.105 0.000 1.135 373 T CB -0.559 68.292 68.868 -0.028 0.000 0.869 373 T HN 0.668 nan 8.240 nan 0.000 0.466 374 Y N 2.228 122.246 120.300 -0.470 0.000 2.207 374 Y HA -0.137 4.421 4.550 0.013 0.000 0.287 374 Y C 2.508 178.071 175.900 -0.562 0.000 1.156 374 Y CA 1.004 58.816 58.100 -0.480 0.000 1.182 374 Y CB -0.607 37.602 38.460 -0.417 0.000 0.979 374 Y HN 0.204 nan 8.280 nan 0.000 0.521 375 A N 0.485 122.752 122.820 -0.923 0.000 1.933 375 A HA -0.210 4.119 4.320 0.014 0.000 0.218 375 A C 2.374 179.783 177.584 -0.292 0.000 1.175 375 A CA 1.714 53.461 52.037 -0.484 0.000 0.628 375 A CB -0.808 17.995 19.000 -0.329 0.000 0.814 375 A HN 0.565 nan 8.150 nan 0.000 0.444 376 R N -0.391 119.941 120.500 -0.279 0.000 2.081 376 R HA -0.088 4.260 4.340 0.014 0.000 0.235 376 R C 2.275 178.451 176.300 -0.208 0.000 1.131 376 R CA 1.415 57.408 56.100 -0.179 0.000 0.960 376 R CB -0.380 29.840 30.300 -0.134 0.000 0.856 376 R HN 0.434 nan 8.270 nan 0.000 0.436 377 A N 0.850 123.489 122.820 -0.302 0.000 1.898 377 A HA -0.195 4.133 4.320 0.014 0.000 0.216 377 A C 2.022 179.402 177.584 -0.340 0.000 1.181 377 A CA 1.542 53.391 52.037 -0.314 0.000 0.620 377 A CB -0.564 18.216 19.000 -0.366 0.000 0.819 377 A HN 0.575 nan 8.150 nan 0.000 0.442 378 E N -0.176 119.735 120.200 -0.482 0.000 2.110 378 E HA -0.232 4.127 4.350 0.014 0.000 0.193 378 E C 2.059 178.574 176.600 -0.141 0.000 0.988 378 E CA 1.424 57.630 56.400 -0.322 0.000 0.804 378 E CB -0.119 29.409 29.700 -0.287 0.000 0.745 378 E HN 0.621 nan 8.360 nan 0.000 0.458 379 K N 0.032 120.358 120.400 -0.122 0.000 2.097 379 K HA -0.127 4.201 4.320 0.014 0.000 0.206 379 K C 2.017 178.589 176.600 -0.045 0.000 1.049 379 K CA 1.074 57.330 56.287 -0.053 0.000 0.933 379 K CB -0.136 32.341 32.500 -0.039 0.000 0.717 379 K HN 0.138 nan 8.250 nan 0.000 0.442 380 A N 1.295 124.070 122.820 -0.076 0.000 1.902 380 A HA -0.152 4.176 4.320 0.014 0.000 0.217 380 A C 2.030 179.592 177.584 -0.036 0.000 1.181 380 A CA 1.305 53.307 52.037 -0.058 0.000 0.623 380 A CB -0.586 18.365 19.000 -0.080 0.000 0.818 380 A HN 0.390 nan 8.150 nan 0.000 0.443 381 L N -0.035 121.156 121.223 -0.053 0.000 2.017 381 L HA -0.120 4.228 4.340 0.014 0.000 0.208 381 L C 2.380 179.278 176.870 0.047 0.000 1.073 381 L CA 2.039 56.870 54.840 -0.016 0.000 0.745 381 L CB -0.589 41.440 42.059 -0.050 0.000 0.894 381 L HN 0.145 nan 8.230 nan 0.000 0.432 382 V N 0.065 120.009 119.914 0.050 0.000 2.332 382 V HA -0.302 3.826 4.120 0.014 0.000 0.248 382 V C 2.269 178.417 176.094 0.089 0.000 1.055 382 V CA 2.040 64.399 62.300 0.099 0.000 1.038 382 V CB -0.844 31.027 31.823 0.080 0.000 0.651 382 V HN 0.483 nan 8.190 nan 0.000 0.450 383 D N -0.109 120.323 120.400 0.055 0.000 2.144 383 D HA -0.088 4.560 4.640 0.014 0.000 0.200 383 D C 2.030 178.382 176.300 0.087 0.000 0.978 383 D CA 1.210 55.245 54.000 0.058 0.000 0.833 383 D CB -0.178 40.638 40.800 0.025 0.000 0.961 383 D HN 0.426 nan 8.370 nan 0.000 0.470 384 I N 0.349 120.966 120.570 0.078 0.000 2.252 384 I HA -0.212 3.966 4.170 0.014 0.000 0.245 384 I C 2.384 178.596 176.117 0.159 0.000 1.102 384 I CA 0.550 61.918 61.300 0.113 0.000 1.385 384 I CB -0.209 37.838 38.000 0.078 0.000 1.064 384 I HN -0.121 nan 8.210 nan 0.000 0.414 385 V N 0.873 120.872 119.914 0.141 0.000 2.343 385 V HA -0.269 3.860 4.120 0.014 0.000 0.247 385 V C 2.564 178.716 176.094 0.097 0.000 1.051 385 V CA 1.828 64.212 62.300 0.139 0.000 1.036 385 V CB -0.829 31.120 31.823 0.210 0.000 0.654 385 V HN 0.365 nan 8.190 nan 0.000 0.451 386 R N -0.535 120.031 120.500 0.111 0.000 2.105 386 R HA -0.231 4.118 4.340 0.014 0.000 0.239 386 R C 2.347 178.724 176.300 0.128 0.000 1.135 386 R CA 1.963 58.129 56.100 0.110 0.000 0.967 386 R CB -0.583 29.784 30.300 0.111 0.000 0.861 386 R HN 0.709 nan 8.270 nan 0.000 0.442 387 H N 0.696 119.799 119.070 0.054 0.000 2.387 387 H HA -0.083 4.481 4.556 0.013 0.000 0.299 387 H C 2.053 177.400 175.328 0.033 0.000 1.090 387 H CA 1.968 58.045 56.048 0.049 0.000 1.332 387 H CB -0.126 29.660 29.762 0.039 0.000 1.386 387 H HN 0.173 nan 8.280 nan 0.000 0.516 388 S N -0.514 115.125 115.700 -0.102 0.000 2.419 388 S HA -0.198 4.281 4.470 0.014 0.000 0.233 388 S C 1.961 176.457 174.600 -0.173 0.000 1.016 388 S CA 1.335 59.441 58.200 -0.157 0.000 0.974 388 S CB -0.181 63.009 63.200 -0.017 0.000 0.786 388 S HN 0.674 nan 8.310 nan 0.000 0.492 389 Q N 0.098 119.805 119.800 -0.156 0.000 2.123 389 Q HA 0.128 4.476 4.340 0.014 0.000 0.196 389 Q C 0.056 175.713 176.000 -0.573 0.000 0.958 389 Q CA 0.812 56.432 55.803 -0.305 0.000 0.841 389 Q CB 0.163 28.777 28.738 -0.207 0.000 0.915 389 Q HN 0.676 nan 8.270 nan 0.000 0.455 390 H N -0.355 118.686 119.070 -0.049 0.000 2.974 390 H HA 0.292 4.857 4.556 0.015 0.000 0.285 390 H C -2.567 172.747 175.328 -0.025 0.000 1.227 390 H CA -2.057 53.973 56.048 -0.030 0.000 1.569 390 H CB 1.113 30.873 29.762 -0.004 0.000 1.648 390 H HN 0.027 nan 8.280 nan 0.000 0.521 391 P HA -0.006 nan 4.420 nan 0.000 0.264 391 P C 0.517 177.942 177.300 0.209 0.000 1.193 391 P CA 0.059 63.141 63.100 -0.030 0.000 0.763 391 P CB 0.909 32.560 31.700 -0.082 0.000 0.810 392 L N 2.785 124.278 121.223 0.450 0.000 2.452 392 L HA 0.133 4.481 4.340 0.014 0.000 0.267 392 L C 1.195 178.152 176.870 0.143 0.000 1.188 392 L CA -0.432 54.540 54.840 0.220 0.000 0.821 392 L CB 0.001 42.130 42.059 0.117 0.000 1.102 392 L HN 0.457 nan 8.230 nan 0.000 0.470 393 D N -0.226 120.220 120.400 0.077 0.000 2.369 393 D HA -0.058 4.591 4.640 0.014 0.000 0.241 393 D C 0.834 177.154 176.300 0.032 0.000 1.271 393 D CA -0.394 53.638 54.000 0.052 0.000 0.942 393 D CB 0.547 41.367 40.800 0.034 0.000 1.129 393 D HN 0.636 nan 8.370 nan 0.000 0.476 394 E N -0.290 119.924 120.200 0.024 0.000 2.058 394 E HA -0.315 4.043 4.350 0.014 0.000 0.194 394 E C 1.788 178.384 176.600 -0.006 0.000 0.997 394 E CA 1.509 57.914 56.400 0.009 0.000 0.801 394 E CB 0.016 29.722 29.700 0.010 0.000 0.746 394 E HN 0.515 nan 8.360 nan 0.000 0.450 395 K N -0.291 120.108 120.400 -0.003 0.000 2.026 395 K HA -0.201 4.127 4.320 0.014 0.000 0.208 395 K C 2.300 178.890 176.600 -0.017 0.000 1.048 395 K CA 1.615 57.897 56.287 -0.008 0.000 0.929 395 K CB 0.046 32.544 32.500 -0.003 0.000 0.713 395 K HN 0.151 nan 8.250 nan 0.000 0.439 396 Q N 0.469 120.261 119.800 -0.013 0.000 2.119 396 Q HA -0.156 4.192 4.340 0.014 0.000 0.201 396 Q C 2.169 178.137 176.000 -0.053 0.000 0.972 396 Q CA 0.827 56.617 55.803 -0.021 0.000 0.847 396 Q CB -0.247 28.489 28.738 -0.002 0.000 0.903 396 Q HN 0.273 nan 8.270 nan 0.000 0.433 397 L N 0.927 122.105 121.223 -0.074 0.000 2.056 397 L HA -0.056 4.293 4.340 0.014 0.000 0.207 397 L C 2.198 179.004 176.870 -0.108 0.000 1.078 397 L CA 1.984 56.733 54.840 -0.152 0.000 0.749 397 L CB -0.936 41.021 42.059 -0.170 0.000 0.901 397 L HN 0.119 nan 8.230 nan 0.000 0.433 398 A N -0.587 122.195 122.820 -0.064 0.000 1.933 398 A HA -0.120 4.208 4.320 0.014 0.000 0.218 398 A C 2.445 180.001 177.584 -0.046 0.000 1.175 398 A CA 1.822 53.831 52.037 -0.047 0.000 0.628 398 A CB -1.102 17.880 19.000 -0.030 0.000 0.814 398 A HN 0.559 nan 8.150 nan 0.000 0.444 399 A N -0.575 122.220 122.820 -0.043 0.000 1.902 399 A HA -0.018 4.310 4.320 0.014 0.000 0.217 399 A C 2.121 179.678 177.584 -0.046 0.000 1.181 399 A CA 1.729 53.744 52.037 -0.037 0.000 0.623 399 A CB -0.593 18.389 19.000 -0.029 0.000 0.818 399 A HN 0.658 nan 8.150 nan 0.000 0.443 400 L N 0.447 121.633 121.223 -0.062 0.000 2.056 400 L HA -0.132 4.217 4.340 0.014 0.000 0.207 400 L C 1.825 178.655 176.870 -0.068 0.000 1.078 400 L CA 2.090 56.889 54.840 -0.068 0.000 0.749 400 L CB -0.888 41.114 42.059 -0.094 0.000 0.901 400 L HN 0.325 nan 8.230 nan 0.000 0.433 401 N N -0.985 117.670 118.700 -0.075 0.000 2.166 401 N HA -0.151 4.597 4.740 0.014 0.000 0.186 401 N C 1.699 177.180 175.510 -0.049 0.000 1.019 401 N CA 1.770 54.783 53.050 -0.061 0.000 0.856 401 N CB -0.348 38.103 38.487 -0.059 0.000 0.993 401 N HN 0.410 nan 8.380 nan 0.000 0.426 402 T N 0.788 115.316 114.554 -0.044 0.000 2.777 402 T HA -0.142 4.216 4.350 0.014 0.000 0.266 402 T C 1.793 176.469 174.700 -0.040 0.000 1.040 402 T CA 1.289 63.366 62.100 -0.037 0.000 1.141 402 T CB -0.098 68.751 68.868 -0.031 0.000 0.868 402 T HN 0.291 nan 8.240 nan 0.000 0.444 403 E N 1.154 121.328 120.200 -0.043 0.000 2.051 403 E HA -0.087 4.271 4.350 0.014 0.000 0.192 403 E C 1.970 178.537 176.600 -0.055 0.000 0.991 403 E CA 1.213 57.586 56.400 -0.046 0.000 0.799 403 E CB -0.560 29.113 29.700 -0.045 0.000 0.748 403 E HN 0.533 nan 8.360 nan 0.000 0.449 404 I N 0.995 121.530 120.570 -0.058 0.000 2.163 404 I HA -0.296 3.882 4.170 0.014 0.000 0.243 404 I C 1.887 177.965 176.117 -0.065 0.000 1.085 404 I CA 1.577 62.839 61.300 -0.065 0.000 1.347 404 I CB -0.434 37.531 38.000 -0.059 0.000 1.044 404 I HN 0.144 nan 8.210 nan 0.000 0.408 405 D N 0.882 121.249 120.400 -0.054 0.000 2.116 405 D HA -0.180 4.468 4.640 0.014 0.000 0.193 405 D C 1.931 178.200 176.300 -0.051 0.000 0.998 405 D CA 1.269 55.239 54.000 -0.050 0.000 0.836 405 D CB -0.504 40.272 40.800 -0.039 0.000 0.951 405 D HN 0.335 nan 8.370 nan 0.000 0.449 406 N N 0.351 119.023 118.700 -0.048 0.000 2.142 406 N HA -0.052 4.696 4.740 0.014 0.000 0.186 406 N C 2.150 177.627 175.510 -0.054 0.000 1.023 406 N CA 0.369 53.393 53.050 -0.045 0.000 0.852 406 N CB -0.173 38.291 38.487 -0.038 0.000 0.998 406 N HN 0.287 nan 8.380 nan 0.000 0.424 407 I N 0.982 121.512 120.570 -0.067 0.000 2.179 407 I HA -0.194 3.985 4.170 0.014 0.000 0.242 407 I C 2.121 178.183 176.117 -0.093 0.000 1.088 407 I CA 0.869 62.119 61.300 -0.082 0.000 1.357 407 I CB -0.268 37.673 38.000 -0.099 0.000 1.051 407 I HN -0.014 nan 8.210 nan 0.000 0.409 408 V N -1.870 117.982 119.914 -0.102 0.000 3.141 408 V HA -0.099 4.029 4.120 0.014 0.000 0.265 408 V C 2.039 178.065 176.094 -0.112 0.000 1.126 408 V CA 1.763 63.982 62.300 -0.135 0.000 1.141 408 V CB -1.436 30.294 31.823 -0.155 0.000 0.743 408 V HN 0.592 nan 8.190 nan 0.000 0.492 409 T N -2.297 112.211 114.554 -0.077 0.000 3.069 409 T HA 0.350 4.708 4.350 0.014 0.000 0.252 409 T C 0.559 175.235 174.700 -0.041 0.000 1.053 409 T CA -0.227 61.840 62.100 -0.054 0.000 0.964 409 T CB -0.484 68.359 68.868 -0.041 0.000 1.005 409 T HN 0.414 nan 8.240 nan 0.000 0.532 410 L N 3.290 124.486 121.223 -0.045 0.000 2.477 410 L HA 0.212 4.560 4.340 0.014 0.000 0.272 410 L C -0.943 175.916 176.870 -0.018 0.000 1.157 410 L CA -1.628 53.194 54.840 -0.030 0.000 0.889 410 L CB 0.757 42.796 42.059 -0.033 0.000 1.158 410 L HN 0.060 nan 8.230 nan 0.000 0.473 411 P HA -0.186 nan 4.420 nan 0.000 0.219 411 P C 1.008 178.317 177.300 0.014 0.000 1.150 411 P CA 1.030 64.133 63.100 0.004 0.000 0.814 411 P CB 0.059 31.763 31.700 0.007 0.000 0.787 412 E N 0.750 120.960 120.200 0.016 0.000 2.338 412 E HA -0.112 4.246 4.350 0.014 0.000 0.197 412 E C 1.602 178.224 176.600 0.037 0.000 1.007 412 E CA 0.818 57.235 56.400 0.028 0.000 0.849 412 E CB -0.846 28.873 29.700 0.032 0.000 0.774 412 E HN 0.328 nan 8.360 nan 0.000 0.506 413 L N 0.874 122.111 121.223 0.023 0.000 2.607 413 L HA 0.176 4.524 4.340 0.014 0.000 0.228 413 L C 0.285 177.174 176.870 0.031 0.000 1.123 413 L CA -0.516 54.341 54.840 0.030 0.000 0.890 413 L CB -0.330 41.724 42.059 -0.009 0.000 1.103 413 L HN -0.103 nan 8.230 nan 0.000 0.468 414 N N 1.418 120.137 118.700 0.032 0.000 2.395 414 N HA -0.052 4.696 4.740 0.014 0.000 0.246 414 N C 0.584 176.151 175.510 0.095 0.000 1.246 414 N CA 0.545 53.629 53.050 0.057 0.000 0.879 414 N CB 0.038 38.555 38.487 0.050 0.000 1.098 414 N HN 0.090 nan 8.380 nan 0.000 0.444 415 N N -0.617 118.172 118.700 0.149 0.000 2.800 415 N HA -0.200 4.548 4.740 0.014 0.000 0.250 415 N C -1.283 174.318 175.510 0.151 0.000 1.078 415 N CA 0.651 53.788 53.050 0.146 0.000 0.804 415 N CB -1.333 37.214 38.487 0.099 0.000 1.135 415 N HN 0.449 nan 8.380 nan 0.000 0.565 416 L N -0.026 121.300 121.223 0.173 0.000 2.329 416 L HA 0.338 4.686 4.340 0.014 0.000 0.279 416 L C 1.667 178.665 176.870 0.213 0.000 1.014 416 L CA -0.319 54.623 54.840 0.169 0.000 0.814 416 L CB 1.795 43.953 42.059 0.165 0.000 1.257 416 L HN -0.067 nan 8.230 nan 0.000 0.424 417 S N 2.176 117.977 115.700 0.169 0.000 2.383 417 S HA -0.202 4.276 4.470 0.014 0.000 0.229 417 S C 1.744 176.424 174.600 0.134 0.000 1.030 417 S CA 1.623 59.914 58.200 0.152 0.000 1.002 417 S CB -0.215 63.010 63.200 0.043 0.000 0.829 417 S HN 0.610 nan 8.310 nan 0.000 0.467 418 I N 1.449 122.084 120.570 0.108 0.000 2.248 418 I HA -0.175 4.003 4.170 0.014 0.000 0.248 418 I C 1.659 177.738 176.117 -0.064 0.000 1.107 418 I CA 1.344 62.653 61.300 0.015 0.000 1.373 418 I CB -0.215 37.767 38.000 -0.029 0.000 1.055 418 I HN 0.301 nan 8.210 nan 0.000 0.418 419 I N -0.178 120.332 120.570 -0.100 0.000 2.315 419 I HA -0.274 3.904 4.170 0.014 0.000 0.248 419 I C 2.309 178.206 176.117 -0.366 0.000 1.117 419 I CA 1.684 62.816 61.300 -0.280 0.000 1.404 419 I CB -1.703 36.039 38.000 -0.429 0.000 1.071 419 I HN 0.265 nan 8.210 nan 0.000 0.419 420 Y N 1.065 121.330 120.300 -0.058 0.000 2.314 420 Y HA -0.115 4.444 4.550 0.015 0.000 0.293 420 Y C 2.701 178.549 175.900 -0.086 0.000 1.129 420 Y CA 0.744 58.800 58.100 -0.074 0.000 1.201 420 Y CB -0.597 37.812 38.460 -0.086 0.000 0.999 420 Y HN 0.257 nan 8.280 nan 0.000 0.541 421 Q N 0.022 119.834 119.800 0.020 0.000 2.079 421 Q HA -0.154 4.195 4.340 0.014 0.000 0.200 421 Q C 2.207 178.180 176.000 -0.045 0.000 0.974 421 Q CA 1.727 57.506 55.803 -0.040 0.000 0.840 421 Q CB -0.261 28.431 28.738 -0.077 0.000 0.898 421 Q HN 0.520 nan 8.270 nan 0.000 0.430 422 I N 0.831 121.360 120.570 -0.068 0.000 2.179 422 I HA -0.302 3.877 4.170 0.014 0.000 0.242 422 I C 2.155 178.241 176.117 -0.051 0.000 1.088 422 I CA 1.312 62.572 61.300 -0.066 0.000 1.357 422 I CB -0.177 37.762 38.000 -0.100 0.000 1.051 422 I HN 0.129 nan 8.210 nan 0.000 0.409 423 K N 0.737 121.094 120.400 -0.072 0.000 2.057 423 K HA -0.141 4.187 4.320 0.014 0.000 0.207 423 K C 2.240 178.838 176.600 -0.004 0.000 1.049 423 K CA 1.513 57.771 56.287 -0.048 0.000 0.931 423 K CB -0.255 32.206 32.500 -0.066 0.000 0.714 423 K HN 0.324 nan 8.250 nan 0.000 0.440 424 A N 0.881 123.703 122.820 0.004 0.000 1.898 424 A HA -0.092 4.236 4.320 0.014 0.000 0.216 424 A C 2.353 179.954 177.584 0.028 0.000 1.181 424 A CA 1.230 53.274 52.037 0.012 0.000 0.620 424 A CB -0.526 18.467 19.000 -0.013 0.000 0.819 424 A HN 0.062 nan 8.150 nan 0.000 0.442 425 V N -0.367 119.562 119.914 0.026 0.000 2.427 425 V HA -0.180 3.949 4.120 0.014 0.000 0.248 425 V C 2.797 178.931 176.094 0.067 0.000 1.051 425 V CA 2.174 64.508 62.300 0.057 0.000 1.048 425 V CB -0.652 31.208 31.823 0.063 0.000 0.666 425 V HN 0.664 nan 8.190 nan 0.000 0.456 426 S N 0.182 115.907 115.700 0.041 0.000 2.368 426 S HA -0.194 4.284 4.470 0.014 0.000 0.225 426 S C 2.131 176.762 174.600 0.051 0.000 1.030 426 S CA 1.727 59.952 58.200 0.041 0.000 0.999 426 S CB -0.308 62.897 63.200 0.008 0.000 0.844 426 S HN 0.605 nan 8.310 nan 0.000 0.459 427 A N 1.258 124.105 122.820 0.044 0.000 1.930 427 A HA 0.102 4.430 4.320 0.014 0.000 0.217 427 A C 2.239 179.866 177.584 0.072 0.000 1.175 427 A CA 1.276 53.342 52.037 0.050 0.000 0.627 427 A CB -0.777 18.249 19.000 0.043 0.000 0.815 427 A HN 0.569 nan 8.150 nan 0.000 0.443 428 L N -0.580 120.698 121.223 0.092 0.000 2.012 428 L HA -0.197 4.151 4.340 0.014 0.000 0.210 428 L C 2.567 179.522 176.870 0.141 0.000 1.073 428 L CA 1.346 56.268 54.840 0.137 0.000 0.748 428 L CB -0.537 41.625 42.059 0.171 0.000 0.891 428 L HN 0.255 nan 8.230 nan 0.000 0.431 429 V N -0.122 119.871 119.914 0.132 0.000 2.332 429 V HA -0.320 3.808 4.120 0.014 0.000 0.248 429 V C 2.206 178.363 176.094 0.106 0.000 1.055 429 V CA 1.871 64.252 62.300 0.135 0.000 1.038 429 V CB -0.509 31.415 31.823 0.170 0.000 0.651 429 V HN 0.438 nan 8.190 nan 0.000 0.450 430 K N -0.283 120.167 120.400 0.084 0.000 2.459 430 K HA 0.209 4.537 4.320 0.014 0.000 0.193 430 K C 1.403 178.031 176.600 0.047 0.000 1.030 430 K CA 0.641 56.965 56.287 0.061 0.000 1.026 430 K CB 0.047 32.574 32.500 0.046 0.000 0.809 430 K HN 0.565 nan 8.250 nan 0.000 0.504 431 G N 2.324 111.156 108.800 0.054 0.000 2.160 431 G HA2 -0.307 3.661 3.960 0.014 0.000 0.251 431 G HA3 -0.307 3.661 3.960 0.014 0.000 0.251 431 G C -0.311 174.608 174.900 0.031 0.000 1.008 431 G CA 0.071 45.192 45.100 0.036 0.000 0.724 431 G HN 0.279 nan 8.290 nan 0.000 0.514 432 K N 0.758 121.182 120.400 0.039 0.000 2.150 432 K HA 0.340 4.669 4.320 0.014 0.000 0.261 432 K C 1.476 178.101 176.600 0.042 0.000 1.127 432 K CA 0.129 56.437 56.287 0.034 0.000 0.989 432 K CB 0.528 33.047 32.500 0.032 0.000 1.475 432 K HN 0.158 nan 8.250 nan 0.000 0.391 433 T N 1.883 116.458 114.554 0.034 0.000 2.708 433 T HA -0.136 4.222 4.350 0.014 0.000 0.266 433 T C 1.131 175.860 174.700 0.048 0.000 1.037 433 T CA 1.428 63.550 62.100 0.036 0.000 1.146 433 T CB 0.037 68.912 68.868 0.012 0.000 0.865 433 T HN 0.470 nan 8.240 nan 0.000 0.435 434 D N 0.679 121.101 120.400 0.036 0.000 2.117 434 D HA -0.081 4.567 4.640 0.014 0.000 0.197 434 D C 2.108 178.466 176.300 0.097 0.000 0.987 434 D CA 0.975 55.013 54.000 0.062 0.000 0.829 434 D CB -0.347 40.474 40.800 0.035 0.000 0.961 434 D HN 0.538 nan 8.370 nan 0.000 0.460 435 E N 0.372 120.611 120.200 0.064 0.000 2.077 435 E HA -0.162 4.196 4.350 0.014 0.000 0.193 435 E C 1.990 178.625 176.600 0.059 0.000 0.989 435 E CA 1.051 57.485 56.400 0.056 0.000 0.800 435 E CB 0.036 29.760 29.700 0.040 0.000 0.746 435 E HN -0.014 nan 8.360 nan 0.000 0.452 436 S N -0.939 114.800 115.700 0.065 0.000 2.368 436 S HA -0.181 4.297 4.470 0.014 0.000 0.224 436 S C 1.762 176.388 174.600 0.043 0.000 1.029 436 S CA 1.093 59.325 58.200 0.053 0.000 0.988 436 S CB -0.447 62.791 63.200 0.064 0.000 0.838 436 S HN 0.518 nan 8.310 nan 0.000 0.462 437 Y N 2.064 122.317 120.300 -0.077 0.000 2.145 437 Y HA -0.153 4.406 4.550 0.014 0.000 0.286 437 Y C 2.546 178.381 175.900 -0.108 0.000 1.145 437 Y CA 2.401 60.421 58.100 -0.134 0.000 1.148 437 Y CB -0.727 37.652 38.460 -0.134 0.000 0.981 437 Y HN 0.383 nan 8.280 nan 0.000 0.507 438 Q N -0.086 119.706 119.800 -0.014 0.000 2.050 438 Q HA -0.209 4.139 4.340 0.014 0.000 0.202 438 Q C 2.330 178.260 176.000 -0.117 0.000 0.980 438 Q CA 1.763 57.514 55.803 -0.088 0.000 0.840 438 Q CB -0.394 28.353 28.738 0.015 0.000 0.898 438 Q HN 0.565 nan 8.270 nan 0.000 0.424 439 A N 0.626 123.429 122.820 -0.030 0.000 1.877 439 A HA -0.180 4.148 4.320 0.014 0.000 0.216 439 A C 1.978 179.531 177.584 -0.052 0.000 1.186 439 A CA 1.436 53.505 52.037 0.054 0.000 0.620 439 A CB -0.662 18.391 19.000 0.088 0.000 0.822 439 A HN 0.520 nan 8.150 nan 0.000 0.443 440 I N 0.391 120.877 120.570 -0.140 0.000 2.439 440 I HA -0.152 4.026 4.170 0.014 0.000 0.251 440 I C 1.758 177.684 176.117 -0.317 0.000 1.139 440 I CA 1.152 62.327 61.300 -0.208 0.000 1.438 440 I CB -0.460 37.409 38.000 -0.217 0.000 1.085 440 I HN 0.244 nan 8.210 nan 0.000 0.427 441 N N -0.154 118.307 118.700 -0.399 0.000 2.188 441 N HA -0.128 4.620 4.740 0.014 0.000 0.184 441 N C 1.744 177.046 175.510 -0.346 0.000 1.018 441 N CA 1.882 54.683 53.050 -0.415 0.000 0.858 441 N CB -0.404 37.779 38.487 -0.506 0.000 0.989 441 N HN 0.365 nan 8.380 nan 0.000 0.426 442 T N 0.167 114.501 114.554 -0.366 0.000 2.746 442 T HA -0.080 4.278 4.350 0.014 0.000 0.267 442 T C 1.932 176.342 174.700 -0.485 0.000 1.039 442 T CA 1.381 63.187 62.100 -0.491 0.000 1.142 442 T CB -0.690 67.714 68.868 -0.774 0.000 0.866 442 T HN 0.362 nan 8.240 nan 0.000 0.444 443 G N 1.419 110.010 108.800 -0.348 0.000 2.469 443 G HA2 -0.186 3.782 3.960 0.014 0.000 0.219 443 G HA3 -0.186 3.782 3.960 0.014 0.000 0.219 443 G C 1.527 176.295 174.900 -0.220 0.000 1.150 443 G CA 0.656 45.646 45.100 -0.183 0.000 0.763 443 G HN 0.499 nan 8.290 nan 0.000 0.561 444 I N 0.913 121.313 120.570 -0.283 0.000 2.226 444 I HA -0.126 4.052 4.170 0.014 0.000 0.245 444 I C 2.253 178.241 176.117 -0.217 0.000 1.100 444 I CA 1.079 62.202 61.300 -0.294 0.000 1.374 444 I CB -0.212 37.538 38.000 -0.418 0.000 1.057 444 I HN 0.046 nan 8.210 nan 0.000 0.413 445 D N 0.941 121.210 120.400 -0.219 0.000 2.133 445 D HA -0.169 4.479 4.640 0.014 0.000 0.195 445 D C 2.256 178.447 176.300 -0.182 0.000 0.997 445 D CA 1.403 55.293 54.000 -0.183 0.000 0.840 445 D CB -0.246 40.442 40.800 -0.186 0.000 0.947 445 D HN 0.333 nan 8.370 nan 0.000 0.452 446 L N -0.497 120.619 121.223 -0.179 0.000 2.240 446 L HA 0.081 4.429 4.340 0.014 0.000 0.211 446 L C 0.952 177.728 176.870 -0.157 0.000 1.106 446 L CA 0.509 55.272 54.840 -0.128 0.000 0.793 446 L CB 0.141 42.164 42.059 -0.061 0.000 0.927 446 L HN -0.046 nan 8.230 nan 0.000 0.446 447 E N 0.625 120.725 120.200 -0.168 0.000 2.334 447 E HA 0.137 4.495 4.350 0.014 0.000 0.280 447 E C -1.010 175.507 176.600 -0.138 0.000 0.899 447 E CA -0.247 56.061 56.400 -0.154 0.000 0.813 447 E CB 1.295 30.943 29.700 -0.087 0.000 1.318 447 E HN -0.011 nan 8.360 nan 0.000 0.399 448 M N 4.742 124.274 119.600 -0.113 0.000 2.383 448 M HA 0.218 4.706 4.480 0.014 0.000 0.337 448 M C -1.161 175.164 176.300 0.041 0.000 1.422 448 M CA 0.144 55.452 55.300 0.012 0.000 1.333 448 M CB -0.077 32.543 32.600 0.033 0.000 1.488 448 M HN 0.476 nan 8.290 nan 0.000 0.454 449 S N 4.153 119.873 115.700 0.034 0.000 2.599 449 S HA 0.428 4.906 4.470 0.014 0.000 0.287 449 S C 0.673 175.278 174.600 0.008 0.000 1.105 449 S CA -1.056 57.129 58.200 -0.025 0.000 0.899 449 S CB 0.739 63.811 63.200 -0.213 0.000 1.100 449 S HN 0.902 nan 8.310 nan 0.000 0.482 450 W N 1.543 122.874 121.300 0.052 0.000 2.342 450 W HA -0.125 4.543 4.660 0.012 0.000 0.297 450 W C 1.119 177.655 176.519 0.027 0.000 1.213 450 W CA 0.976 58.354 57.345 0.055 0.000 1.251 450 W CB -1.036 28.411 29.460 -0.020 0.000 1.136 450 W HN 0.626 nan 8.180 nan 0.000 0.526 451 L N 2.747 123.052 121.223 -1.529 0.000 2.056 451 L HA -0.121 4.227 4.340 0.014 0.000 0.207 451 L C 2.185 178.683 176.870 -0.620 0.000 1.078 451 L CA 2.124 56.052 54.840 -1.520 0.000 0.749 451 L CB -1.248 39.694 42.059 -1.862 0.000 0.901 451 L HN -0.187 nan 8.230 nan 0.000 0.433 452 N N -1.145 117.272 118.700 -0.473 0.000 2.223 452 N HA -0.213 4.536 4.740 0.014 0.000 0.185 452 N C 1.759 177.066 175.510 -0.339 0.000 1.016 452 N CA 1.553 54.386 53.050 -0.361 0.000 0.863 452 N CB -0.415 37.852 38.487 -0.368 0.000 0.983 452 N HN 0.458 nan 8.380 nan 0.000 0.429 453 Y N 0.428 120.665 120.300 -0.106 0.000 2.314 453 Y HA -0.027 4.531 4.550 0.014 0.000 0.293 453 Y C 2.329 178.273 175.900 0.073 0.000 1.129 453 Y CA 0.405 58.503 58.100 -0.004 0.000 1.201 453 Y CB -0.318 38.172 38.460 0.050 0.000 0.999 453 Y HN -0.168 nan 8.280 nan 0.000 0.541 454 V N 0.104 120.163 119.914 0.241 0.000 2.295 454 V HA -0.318 3.810 4.120 0.014 0.000 0.246 454 V C 2.236 178.469 176.094 0.232 0.000 1.049 454 V CA 1.793 64.314 62.300 0.369 0.000 1.024 454 V CB -0.775 31.263 31.823 0.359 0.000 0.648 454 V HN 0.381 nan 8.190 nan 0.000 0.447 455 L N -0.827 120.418 121.223 0.037 0.000 2.046 455 L HA -0.182 4.166 4.340 0.014 0.000 0.208 455 L C 2.470 179.322 176.870 -0.030 0.000 1.077 455 L CA 1.210 56.049 54.840 -0.002 0.000 0.747 455 L CB -0.647 41.363 42.059 -0.082 0.000 0.896 455 L HN 0.342 nan 8.230 nan 0.000 0.432 456 L N 0.456 121.615 121.223 -0.106 0.000 2.042 456 L HA -0.098 4.250 4.340 0.014 0.000 0.210 456 L C 2.370 179.192 176.870 -0.079 0.000 1.076 456 L CA 2.151 56.895 54.840 -0.159 0.000 0.749 456 L CB -1.149 40.777 42.059 -0.222 0.000 0.893 456 L HN 0.144 nan 8.230 nan 0.000 0.432 457 G N -0.537 108.212 108.800 -0.086 0.000 2.446 457 G HA2 -0.270 3.698 3.960 0.014 0.000 0.217 457 G HA3 -0.270 3.698 3.960 0.014 0.000 0.217 457 G C 1.619 176.476 174.900 -0.072 0.000 1.168 457 G CA 0.805 45.643 45.100 -0.437 0.000 0.771 457 G HN 0.327 nan 8.290 nan 0.000 0.551 458 K N 0.313 120.805 120.400 0.153 0.000 2.097 458 K HA -0.009 4.319 4.320 0.014 0.000 0.206 458 K C 2.638 179.442 176.600 0.340 0.000 1.049 458 K CA 0.818 57.265 56.287 0.266 0.000 0.933 458 K CB -0.828 31.681 32.500 0.016 0.000 0.717 458 K HN 0.308 nan 8.250 nan 0.000 0.442 459 V N 0.738 120.746 119.914 0.157 0.000 2.295 459 V HA -0.257 3.871 4.120 0.014 0.000 0.246 459 V C 2.183 178.346 176.094 0.115 0.000 1.049 459 V CA 1.636 63.998 62.300 0.104 0.000 1.024 459 V CB -0.683 31.135 31.823 -0.009 0.000 0.648 459 V HN 0.117 nan 8.190 nan 0.000 0.447 460 Y N 0.783 121.146 120.300 0.105 0.000 2.165 460 Y HA -0.204 4.354 4.550 0.014 0.000 0.286 460 Y C 2.617 178.566 175.900 0.082 0.000 1.155 460 Y CA 1.467 59.601 58.100 0.056 0.000 1.164 460 Y CB -0.587 37.879 38.460 0.010 0.000 0.978 460 Y HN 0.353 nan 8.280 nan 0.000 0.513 461 E N -0.553 119.842 120.200 0.325 0.000 2.058 461 E HA -0.288 4.070 4.350 0.014 0.000 0.194 461 E C 2.249 178.961 176.600 0.186 0.000 0.997 461 E CA 1.447 58.028 56.400 0.301 0.000 0.801 461 E CB -0.340 29.653 29.700 0.488 0.000 0.746 461 E HN 0.442 nan 8.360 nan 0.000 0.450 462 M N 0.606 120.320 119.600 0.190 0.000 2.279 462 M HA -0.173 4.315 4.480 0.014 0.000 0.264 462 M C 1.471 177.795 176.300 0.040 0.000 1.062 462 M CA 1.418 56.748 55.300 0.050 0.000 1.099 462 M CB 0.160 32.808 32.600 0.081 0.000 1.394 462 M HN -0.144 nan 8.290 nan 0.000 0.426 463 K N -0.451 119.996 120.400 0.078 0.000 2.487 463 K HA 0.122 4.450 4.320 0.014 0.000 0.192 463 K C 0.861 177.490 176.600 0.049 0.000 1.027 463 K CA 0.576 56.892 56.287 0.048 0.000 1.054 463 K CB 0.064 32.597 32.500 0.054 0.000 0.824 463 K HN 0.583 nan 8.250 nan 0.000 0.510 464 G N 1.736 110.575 108.800 0.064 0.000 2.147 464 G HA2 -0.278 3.690 3.960 0.014 0.000 0.244 464 G HA3 -0.278 3.690 3.960 0.014 0.000 0.244 464 G C 0.045 174.981 174.900 0.060 0.000 1.005 464 G CA 0.028 45.161 45.100 0.055 0.000 0.713 464 G HN 0.232 nan 8.290 nan 0.000 0.515 465 M N 0.671 120.321 119.600 0.083 0.000 2.741 465 M HA 0.315 4.803 4.480 0.014 0.000 0.283 465 M C 1.023 177.331 176.300 0.014 0.000 1.176 465 M CA -0.651 54.667 55.300 0.030 0.000 1.139 465 M CB 0.632 33.247 32.600 0.024 0.000 1.234 465 M HN 0.026 nan 8.290 nan 0.000 0.497 466 N N 1.171 119.894 118.700 0.038 0.000 2.244 466 N HA -0.030 4.718 4.740 0.014 0.000 0.183 466 N C 1.479 176.987 175.510 -0.003 0.000 1.016 466 N CA 1.221 54.310 53.050 0.065 0.000 0.866 466 N CB 0.092 38.638 38.487 0.099 0.000 0.980 466 N HN 0.475 nan 8.380 nan 0.000 0.430 467 R N 0.679 121.144 120.500 -0.059 0.000 2.075 467 R HA -0.061 4.288 4.340 0.014 0.000 0.232 467 R C 1.758 177.962 176.300 -0.160 0.000 1.126 467 R CA 1.157 57.204 56.100 -0.089 0.000 0.963 467 R CB -0.057 30.189 30.300 -0.090 0.000 0.858 467 R HN 0.210 nan 8.270 nan 0.000 0.435 468 E N 0.441 120.460 120.200 -0.302 0.000 2.110 468 E HA -0.143 4.215 4.350 0.014 0.000 0.193 468 E C 1.869 178.215 176.600 -0.423 0.000 0.988 468 E CA 1.368 57.409 56.400 -0.598 0.000 0.804 468 E CB -0.195 28.703 29.700 -1.337 0.000 0.745 468 E HN 0.355 nan 8.360 nan 0.000 0.458 469 A N 1.143 123.836 122.820 -0.213 0.000 1.877 469 A HA -0.138 4.191 4.320 0.014 0.000 0.216 469 A C 2.406 179.839 177.584 -0.252 0.000 1.186 469 A CA 1.991 53.935 52.037 -0.155 0.000 0.620 469 A CB -1.015 17.988 19.000 0.004 0.000 0.822 469 A HN 0.298 nan 8.150 nan 0.000 0.443 470 A N -0.215 122.599 122.820 -0.009 0.000 1.940 470 A HA -0.228 4.100 4.320 0.014 0.000 0.219 470 A C 1.814 179.442 177.584 0.073 0.000 1.176 470 A CA 2.292 54.408 52.037 0.132 0.000 0.631 470 A CB -0.758 18.303 19.000 0.100 0.000 0.814 470 A HN 0.625 nan 8.150 nan 0.000 0.446 471 D N -0.550 119.837 120.400 -0.022 0.000 2.117 471 D HA 0.013 4.661 4.640 0.014 0.000 0.198 471 D C 2.037 178.354 176.300 0.027 0.000 0.982 471 D CA 1.511 55.496 54.000 -0.026 0.000 0.828 471 D CB -0.183 40.573 40.800 -0.073 0.000 0.967 471 D HN 0.333 nan 8.370 nan 0.000 0.464 472 A N -0.581 122.267 122.820 0.046 0.000 1.877 472 A HA -0.160 4.169 4.320 0.014 0.000 0.216 472 A C 1.983 179.683 177.584 0.194 0.000 1.186 472 A CA 1.280 53.418 52.037 0.167 0.000 0.620 472 A CB -1.196 17.909 19.000 0.174 0.000 0.822 472 A HN 0.375 nan 8.150 nan 0.000 0.443 473 Y N -0.771 119.653 120.300 0.207 0.000 2.181 473 Y HA -0.137 4.421 4.550 0.014 0.000 0.288 473 Y C 2.213 178.222 175.900 0.182 0.000 1.146 473 Y CA 0.937 59.157 58.100 0.200 0.000 1.164 473 Y CB -0.953 37.608 38.460 0.168 0.000 0.982 473 Y HN 0.311 nan 8.280 nan 0.000 0.515 474 L N -0.368 121.019 121.223 0.274 0.000 2.083 474 L HA -0.162 4.186 4.340 0.014 0.000 0.209 474 L C 2.104 179.054 176.870 0.134 0.000 1.083 474 L CA 2.076 57.026 54.840 0.183 0.000 0.752 474 L CB -1.164 40.942 42.059 0.078 0.000 0.899 474 L HN 0.173 nan 8.230 nan 0.000 0.433 475 T N -0.093 114.489 114.554 0.046 0.000 2.708 475 T HA -0.186 4.172 4.350 0.014 0.000 0.266 475 T C 1.936 176.624 174.700 -0.020 0.000 1.037 475 T CA 1.473 63.502 62.100 -0.119 0.000 1.146 475 T CB -0.607 67.989 68.868 -0.455 0.000 0.865 475 T HN 0.526 nan 8.240 nan 0.000 0.435 476 A N 0.934 123.853 122.820 0.166 0.000 1.908 476 A HA -0.082 4.247 4.320 0.014 0.000 0.218 476 A C 2.044 179.775 177.584 0.246 0.000 1.181 476 A CA 1.534 53.754 52.037 0.304 0.000 0.627 476 A CB -1.050 18.227 19.000 0.461 0.000 0.818 476 A HN 0.485 nan 8.150 nan 0.000 0.445 477 F N 1.098 121.112 119.950 0.105 0.000 2.186 477 F HA -0.142 4.393 4.527 0.014 0.000 0.299 477 F C 2.225 177.992 175.800 -0.055 0.000 1.090 477 F CA 1.741 59.747 58.000 0.011 0.000 1.307 477 F CB -0.203 38.799 39.000 0.004 0.000 1.019 477 F HN 0.258 nan 8.300 nan 0.000 0.489 478 N N 0.490 119.243 118.700 0.088 0.000 2.120 478 N HA -0.177 4.571 4.740 0.014 0.000 0.188 478 N C 1.984 177.541 175.510 0.079 0.000 1.024 478 N CA 1.636 54.720 53.050 0.056 0.000 0.852 478 N CB -0.296 38.250 38.487 0.098 0.000 1.003 478 N HN 0.341 nan 8.380 nan 0.000 0.424 479 L N -0.199 121.037 121.223 0.021 0.000 2.093 479 L HA -0.031 4.317 4.340 0.014 0.000 0.208 479 L C 1.351 178.208 176.870 -0.022 0.000 1.085 479 L CA 0.863 55.712 54.840 0.016 0.000 0.755 479 L CB 0.043 42.157 42.059 0.092 0.000 0.904 479 L HN 0.019 nan 8.230 nan 0.000 0.435 480 R N 0.186 120.611 120.500 -0.124 0.000 2.818 480 R HA 0.235 4.583 4.340 0.014 0.000 0.258 480 R C -2.689 173.287 176.300 -0.540 0.000 1.797 480 R CA -1.552 54.376 56.100 -0.288 0.000 1.532 480 R CB 1.107 31.190 30.300 -0.362 0.000 1.413 480 R HN -0.132 nan 8.270 nan 0.000 0.622 481 P HA 0.345 nan 4.420 nan 0.000 0.275 481 P C -0.032 176.760 177.300 -0.848 0.000 1.228 481 P CA 0.492 62.680 63.100 -1.520 0.000 0.786 481 P CB 1.661 32.185 31.700 -1.960 0.000 0.927 482 G N 0.400 108.867 108.800 -0.556 0.000 2.346 482 G HA2 0.197 4.165 3.960 0.014 0.000 0.294 482 G HA3 0.197 4.165 3.960 0.014 0.000 0.294 482 G C 0.524 175.491 174.900 0.112 0.000 1.294 482 G CA -0.062 45.073 45.100 0.058 0.000 0.962 482 G HN 0.388 nan 8.290 nan 0.000 0.508 483 A N -0.451 122.426 122.820 0.094 0.000 1.930 483 A HA 0.024 4.353 4.320 0.014 0.000 0.217 483 A C 2.149 179.771 177.584 0.064 0.000 1.175 483 A CA 2.442 54.539 52.037 0.100 0.000 0.627 483 A CB -0.578 18.460 19.000 0.064 0.000 0.815 483 A HN 0.621 nan 8.150 nan 0.000 0.443 484 N N 0.015 118.665 118.700 -0.082 0.000 2.058 484 N HA -0.107 4.642 4.740 0.014 0.000 0.191 484 N C 1.741 177.267 175.510 0.027 0.000 1.037 484 N CA 2.057 55.037 53.050 -0.117 0.000 0.848 484 N CB -1.084 37.176 38.487 -0.379 0.000 1.021 484 N HN 0.438 nan 8.380 nan 0.000 0.422 485 T N 1.792 116.246 114.554 -0.166 0.000 2.746 485 T HA -0.076 4.282 4.350 0.014 0.000 0.267 485 T C 1.986 176.839 174.700 0.255 0.000 1.039 485 T CA 0.538 62.626 62.100 -0.021 0.000 1.142 485 T CB -0.341 68.462 68.868 -0.109 0.000 0.866 485 T HN 0.030 nan 8.240 nan 0.000 0.444 486 L N 0.113 121.486 121.223 0.250 0.000 2.083 486 L HA -0.024 4.324 4.340 0.014 0.000 0.209 486 L C 2.075 179.032 176.870 0.146 0.000 1.083 486 L CA 1.551 56.525 54.840 0.222 0.000 0.752 486 L CB -0.695 41.504 42.059 0.233 0.000 0.899 486 L HN 0.314 nan 8.230 nan 0.000 0.433 487 Y N -1.614 118.737 120.300 0.086 0.000 2.145 487 Y HA -0.310 4.249 4.550 0.015 0.000 0.286 487 Y C 2.088 177.984 175.900 -0.008 0.000 1.145 487 Y CA 1.968 60.073 58.100 0.008 0.000 1.148 487 Y CB -0.488 37.948 38.460 -0.040 0.000 0.981 487 Y HN 0.188 nan 8.280 nan 0.000 0.507 488 W N 0.330 121.751 121.300 0.200 0.000 2.358 488 W HA -0.201 4.466 4.660 0.012 0.000 0.303 488 W C 2.322 178.827 176.519 -0.023 0.000 1.208 488 W CA 1.818 59.263 57.345 0.166 0.000 1.274 488 W CB -0.528 29.174 29.460 0.403 0.000 1.138 488 W HN 0.055 nan 8.180 nan 0.000 0.515 489 I N -0.041 120.622 120.570 0.155 0.000 2.179 489 I HA -0.296 3.883 4.170 0.014 0.000 0.242 489 I C 2.075 178.006 176.117 -0.310 0.000 1.088 489 I CA 1.586 62.760 61.300 -0.209 0.000 1.357 489 I CB -0.536 37.308 38.000 -0.260 0.000 1.051 489 I HN 0.038 nan 8.210 nan 0.000 0.409 490 E N 0.173 120.228 120.200 -0.241 0.000 2.285 490 E HA -0.063 4.295 4.350 0.014 0.000 0.194 490 E C 1.133 177.550 176.600 -0.305 0.000 0.997 490 E CA 0.641 56.888 56.400 -0.254 0.000 0.845 490 E CB 0.155 29.719 29.700 -0.226 0.000 0.782 490 E HN 0.538 nan 8.360 nan 0.000 0.491 491 N N -0.457 117.985 118.700 -0.430 0.000 2.166 491 N HA 0.027 4.776 4.740 0.014 0.000 0.222 491 N C 0.446 175.740 175.510 -0.360 0.000 1.282 491 N CA 0.116 52.880 53.050 -0.476 0.000 0.890 491 N CB 1.135 39.072 38.487 -0.917 0.000 1.114 491 N HN -0.065 nan 8.380 nan 0.000 0.494 492 G N 2.096 110.726 108.800 -0.284 0.000 2.334 492 G HA2 0.373 4.341 3.960 0.014 0.000 0.261 492 G HA3 0.373 4.341 3.960 0.014 0.000 0.261 492 G C 1.185 175.979 174.900 -0.176 0.000 1.257 492 G CA -0.012 44.991 45.100 -0.160 0.000 0.935 492 G HN 0.064 nan 8.290 nan 0.000 0.480 493 I N 0.703 121.208 120.570 -0.107 0.000 4.519 493 I HA -0.253 3.925 4.170 0.014 0.000 0.056 493 I C 0.572 176.706 176.117 0.030 0.000 0.610 493 I CA 2.102 63.375 61.300 -0.044 0.000 0.951 493 I CB -2.491 35.486 38.000 -0.038 0.000 0.858 493 I HN 0.784 nan 8.210 nan 0.000 0.164 494 F N 0.641 120.596 119.950 0.009 0.000 2.685 494 F HA 0.774 5.309 4.527 0.014 0.000 0.315 494 F C 0.091 175.871 175.800 -0.033 0.000 1.126 494 F CA -1.258 56.732 58.000 -0.016 0.000 0.950 494 F CB 0.672 39.677 39.000 0.009 0.000 1.360 494 F HN 0.011 nan 8.300 nan 0.000 0.469 495 Q N 0.758 120.701 119.800 0.237 0.000 2.314 495 Q HA 0.551 4.899 4.340 0.014 0.000 0.258 495 Q C -0.982 175.137 176.000 0.198 0.000 0.954 495 Q CA -0.241 55.618 55.803 0.093 0.000 0.890 495 Q CB 1.501 30.258 28.738 0.032 0.000 1.210 495 Q HN 0.710 nan 8.270 nan 0.000 0.410 496 T N 1.203 115.795 114.554 0.062 0.000 2.879 496 T HA 0.178 4.536 4.350 0.014 0.000 0.290 496 T C -0.566 174.155 174.700 0.034 0.000 0.993 496 T CA -0.562 61.597 62.100 0.098 0.000 0.975 496 T CB 1.520 70.393 68.868 0.008 0.000 0.981 496 T HN 0.488 nan 8.240 nan 0.000 0.439 497 S N 3.013 118.767 115.700 0.089 0.000 2.430 497 S HA 0.169 4.647 4.470 0.014 0.000 0.282 497 S C 1.527 176.180 174.600 0.089 0.000 1.186 497 S CA -0.652 57.597 58.200 0.081 0.000 1.060 497 S CB 0.076 63.351 63.200 0.124 0.000 0.966 497 S HN 0.502 nan 8.310 nan 0.000 0.501 498 V N 8.222 128.153 119.914 0.029 0.000 2.343 498 V HA -0.056 4.072 4.120 0.014 0.000 0.247 498 V C -0.773 175.351 176.094 0.050 0.000 1.051 498 V CA 1.628 63.940 62.300 0.020 0.000 1.036 498 V CB -1.332 30.475 31.823 -0.027 0.000 0.654 498 V HN 0.669 nan 8.190 nan 0.000 0.451 499 P HA -0.195 nan 4.420 nan 0.000 0.215 499 P C 1.435 178.791 177.300 0.094 0.000 1.153 499 P CA 1.690 64.828 63.100 0.063 0.000 0.853 499 P CB -0.066 31.674 31.700 0.067 0.000 0.788 500 Y N -0.574 119.745 120.300 0.031 0.000 2.231 500 Y HA -0.070 4.488 4.550 0.014 0.000 0.294 500 Y C 2.045 177.983 175.900 0.063 0.000 1.120 500 Y CA 1.177 59.302 58.100 0.041 0.000 1.141 500 Y CB -0.515 37.968 38.460 0.039 0.000 1.022 500 Y HN -0.328 nan 8.280 nan 0.000 0.523 501 V N -0.893 119.151 119.914 0.217 0.000 2.649 501 V HA -0.071 4.058 4.120 0.014 0.000 0.248 501 V C 0.418 176.593 176.094 0.134 0.000 1.054 501 V CA 1.085 63.502 62.300 0.194 0.000 1.073 501 V CB 0.221 32.232 31.823 0.314 0.000 0.699 501 V HN 0.188 nan 8.190 nan 0.000 0.463 502 V N 1.110 121.094 119.914 0.117 0.000 2.562 502 V HA 0.244 4.373 4.120 0.014 0.000 0.274 502 V C -1.514 174.625 176.094 0.075 0.000 1.075 502 V CA -0.738 61.637 62.300 0.125 0.000 1.204 502 V CB 0.590 32.505 31.823 0.153 0.000 1.478 502 V HN 0.326 nan 8.190 nan 0.000 0.622 503 P HA -0.214 nan 4.420 nan 0.000 0.220 503 P C 1.452 178.777 177.300 0.042 0.000 1.148 503 P CA 1.314 64.427 63.100 0.021 0.000 0.803 503 P CB 0.353 32.046 31.700 -0.011 0.000 0.782 504 Y N 1.111 121.406 120.300 -0.008 0.000 2.181 504 Y HA -0.165 4.393 4.550 0.014 0.000 0.288 504 Y C 2.263 178.174 175.900 0.018 0.000 1.146 504 Y CA 1.213 59.315 58.100 0.005 0.000 1.164 504 Y CB -1.020 37.433 38.460 -0.012 0.000 0.982 504 Y HN -0.218 nan 8.280 nan 0.000 0.515 505 L N 0.737 121.927 121.223 -0.054 0.000 2.093 505 L HA -0.106 4.242 4.340 0.014 0.000 0.208 505 L C 1.959 178.739 176.870 -0.150 0.000 1.085 505 L CA 2.260 56.994 54.840 -0.177 0.000 0.755 505 L CB -1.134 40.847 42.059 -0.130 0.000 0.904 505 L HN 0.332 nan 8.230 nan 0.000 0.435 506 D N -0.371 119.975 120.400 -0.090 0.000 2.092 506 D HA -0.285 4.364 4.640 0.014 0.000 0.193 506 D C 2.264 178.510 176.300 -0.089 0.000 0.994 506 D CA 1.733 55.692 54.000 -0.069 0.000 0.828 506 D CB -0.039 40.742 40.800 -0.032 0.000 0.963 506 D HN 0.323 nan 8.370 nan 0.000 0.450 507 K N -1.191 119.141 120.400 -0.113 0.000 2.057 507 K HA -0.158 4.171 4.320 0.014 0.000 0.207 507 K C 2.241 178.744 176.600 -0.162 0.000 1.049 507 K CA 0.934 57.147 56.287 -0.123 0.000 0.931 507 K CB -0.460 31.973 32.500 -0.112 0.000 0.714 507 K HN 0.182 nan 8.250 nan 0.000 0.440 508 F N 1.700 121.404 119.950 -0.410 0.000 2.095 508 F HA -0.179 4.356 4.527 0.014 0.000 0.298 508 F C 1.662 177.343 175.800 -0.198 0.000 1.104 508 F CA 1.447 59.223 58.000 -0.373 0.000 1.232 508 F CB -0.156 38.516 39.000 -0.547 0.000 0.987 508 F HN -0.028 nan 8.300 nan 0.000 0.475 509 L N -0.304 120.847 121.223 -0.120 0.000 2.201 509 L HA -0.145 4.203 4.340 0.014 0.000 0.212 509 L C 2.588 179.358 176.870 -0.166 0.000 1.105 509 L CA 0.972 55.737 54.840 -0.124 0.000 0.775 509 L CB -0.919 41.116 42.059 -0.040 0.000 0.913 509 L HN 0.278 nan 8.230 nan 0.000 0.440 510 A N -0.568 122.158 122.820 -0.157 0.000 2.072 510 A HA 0.004 4.332 4.320 0.014 0.000 0.216 510 A C 1.603 179.095 177.584 -0.153 0.000 1.156 510 A CA 0.664 52.627 52.037 -0.125 0.000 0.701 510 A CB -0.257 18.690 19.000 -0.089 0.000 0.816 510 A HN 0.446 nan 8.150 nan 0.000 0.458 511 S N 0.000 115.565 115.700 -0.225 0.000 2.498 511 S HA 0.000 4.478 4.470 0.014 0.000 0.327 511 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 511 S CB 0.000 63.061 63.200 -0.231 0.000 0.593 511 S HN 0.000 nan 8.310 nan 0.000 0.517