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 1tfr_1_A DATA FIRST_RESID 12 DATA SEQUENCE KEGICLIDFS QIALSTALVN FPDKEKINLS MVRHLILNSI KFNVKKAKTL DATA SEQUENCE GYTKIVLCID NAKSGYWRRD FAYYYKKXXX XXXXXXTWDW EGYFESSHKV DATA SEQUENCE IDELKAYMPY IVMDIDKYEA DDHIAVLVKK FSLEGHKILI ISSDGDFTQL DATA SEQUENCE HKYPNVKQWS PMHKKWVKIX XGSAEIDCMT KILKGDKKDN VASVKVRSDF DATA SEQUENCE WFTRVEGERT PSMKTSIVEA IANDREQAKV LLTESEYNRY KENLVLIDFD DATA SEQUENCE YIPDNIASNI VNYYNSYKLP PRGKIYSYFV KAGLSKLTNS INEF 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.553 176.600 -0.078 0.000 0.988 12 K CA 0.000 56.130 56.287 -0.261 0.000 0.838 12 K CB 0.000 32.201 32.500 -0.498 0.000 1.064 13 E N 0.995 121.248 120.200 0.088 0.000 2.413 13 E HA 0.204 4.503 4.350 -0.086 0.000 0.263 13 E C 0.252 176.968 176.600 0.194 0.000 1.015 13 E CA 0.085 56.560 56.400 0.125 0.000 0.916 13 E CB 0.633 30.388 29.700 0.091 0.000 0.947 13 E HN 0.626 nan 8.360 nan 0.000 0.440 14 G N 3.830 112.679 108.800 0.080 0.000 2.378 14 G HA2 0.402 4.310 3.960 -0.086 0.000 0.255 14 G HA3 0.402 4.310 3.960 -0.086 0.000 0.255 14 G C -0.506 174.504 174.900 0.184 0.000 1.270 14 G CA -0.341 44.826 45.100 0.111 0.000 0.876 14 G HN 0.474 nan 8.290 nan 0.000 0.521 15 I N 0.956 121.678 120.570 0.254 0.000 2.545 15 I HA 0.280 4.399 4.170 -0.086 0.000 0.292 15 I C -0.432 175.754 176.117 0.115 0.000 1.040 15 I CA -0.708 60.653 61.300 0.100 0.000 1.068 15 I CB 2.420 40.326 38.000 -0.155 0.000 1.251 15 I HN 0.448 nan 8.210 nan 0.000 0.424 16 C N 7.733 127.074 119.300 0.068 0.000 2.271 16 C HA 0.640 5.048 4.460 -0.086 0.000 0.323 16 C C -0.387 174.605 174.990 0.004 0.000 1.245 16 C CA -0.560 58.449 59.018 -0.015 0.000 1.548 16 C CB -0.572 27.173 27.740 0.008 0.000 2.214 16 C HN 0.630 nan 8.230 nan 0.000 0.477 17 L N 7.735 128.944 121.223 -0.024 0.000 2.265 17 L HA 0.563 4.851 4.340 -0.086 0.000 0.289 17 L C -0.008 176.837 176.870 -0.041 0.000 1.033 17 L CA 0.027 54.857 54.840 -0.016 0.000 0.814 17 L CB 0.974 43.013 42.059 -0.035 0.000 1.203 17 L HN 0.532 nan 8.230 nan 0.000 0.423 18 I N 2.259 122.834 120.570 0.009 0.000 2.354 18 I HA 0.165 4.283 4.170 -0.086 0.000 0.292 18 I C -0.070 176.104 176.117 0.095 0.000 0.989 18 I CA -0.530 60.797 61.300 0.045 0.000 1.188 18 I CB 1.753 39.808 38.000 0.091 0.000 1.342 18 I HN 0.512 nan 8.210 nan 0.000 0.457 19 D N 5.827 126.271 120.400 0.072 0.000 2.600 19 D HA -0.005 4.584 4.640 -0.086 0.000 0.226 19 D C 0.846 177.236 176.300 0.151 0.000 1.119 19 D CA 0.048 54.130 54.000 0.136 0.000 1.051 19 D CB -0.048 40.845 40.800 0.154 0.000 1.106 19 D HN 0.391 nan 8.370 nan 0.000 0.491 20 F N 1.822 121.818 119.950 0.078 0.000 2.011 20 F HA -0.295 4.180 4.527 -0.088 0.000 0.296 20 F C 2.347 178.210 175.800 0.106 0.000 1.144 20 F CA 1.819 59.866 58.000 0.078 0.000 1.185 20 F CB -0.499 38.544 39.000 0.071 0.000 0.961 20 F HN 0.179 nan 8.300 nan 0.000 0.485 21 S N 0.069 115.962 115.700 0.322 0.000 2.400 21 S HA -0.320 4.099 4.470 -0.086 0.000 0.234 21 S C 1.885 176.532 174.600 0.079 0.000 1.049 21 S CA 1.604 59.964 58.200 0.267 0.000 1.039 21 S CB -0.508 62.907 63.200 0.358 0.000 0.856 21 S HN 0.488 nan 8.310 nan 0.000 0.465 22 Q N 0.574 120.411 119.800 0.062 0.000 2.049 22 Q HA 0.124 4.413 4.340 -0.086 0.000 0.198 22 Q C 2.310 178.247 176.000 -0.105 0.000 0.971 22 Q CA 0.972 56.787 55.803 0.020 0.000 0.833 22 Q CB -0.498 28.279 28.738 0.065 0.000 0.896 22 Q HN 0.562 nan 8.270 nan 0.000 0.434 23 I N 0.659 121.132 120.570 -0.162 0.000 2.127 23 I HA -0.321 3.797 4.170 -0.086 0.000 0.241 23 I C 2.370 178.300 176.117 -0.312 0.000 1.075 23 I CA 1.255 62.419 61.300 -0.227 0.000 1.334 23 I CB -0.546 37.334 38.000 -0.199 0.000 1.040 23 I HN 0.075 nan 8.210 nan 0.000 0.405 24 A N 0.878 123.408 122.820 -0.483 0.000 1.865 24 A HA -0.258 4.011 4.320 -0.086 0.000 0.217 24 A C 2.281 179.737 177.584 -0.215 0.000 1.191 24 A CA 2.001 53.825 52.037 -0.355 0.000 0.623 24 A CB -1.023 17.712 19.000 -0.443 0.000 0.826 24 A HN 0.406 nan 8.150 nan 0.000 0.444 25 L N 0.253 121.356 121.223 -0.200 0.000 2.012 25 L HA -0.144 4.144 4.340 -0.086 0.000 0.210 25 L C 2.499 179.095 176.870 -0.457 0.000 1.073 25 L CA 2.805 57.397 54.840 -0.415 0.000 0.748 25 L CB -0.836 41.117 42.059 -0.177 0.000 0.891 25 L HN 0.317 nan 8.230 nan 0.000 0.431 26 S N -1.031 114.482 115.700 -0.311 0.000 2.383 26 S HA -0.185 4.234 4.470 -0.086 0.000 0.229 26 S C 1.767 176.152 174.600 -0.358 0.000 1.030 26 S CA 1.700 59.714 58.200 -0.311 0.000 1.002 26 S CB -0.695 62.371 63.200 -0.222 0.000 0.829 26 S HN 0.634 nan 8.310 nan 0.000 0.467 27 T N 2.390 116.742 114.554 -0.338 0.000 2.737 27 T HA 0.014 4.312 4.350 -0.086 0.000 0.265 27 T C 2.205 176.632 174.700 -0.455 0.000 1.038 27 T CA 1.170 63.063 62.100 -0.346 0.000 1.144 27 T CB -0.521 68.172 68.868 -0.292 0.000 0.866 27 T HN 0.468 nan 8.240 nan 0.000 0.434 28 A N 1.236 123.754 122.820 -0.504 0.000 1.902 28 A HA 0.022 4.291 4.320 -0.086 0.000 0.217 28 A C 2.318 179.616 177.584 -0.477 0.000 1.181 28 A CA 1.155 52.832 52.037 -0.600 0.000 0.623 28 A CB -0.939 17.864 19.000 -0.329 0.000 0.818 28 A HN 0.452 nan 8.150 nan 0.000 0.443 29 L N -0.496 120.243 121.223 -0.807 0.000 2.042 29 L HA -0.197 4.091 4.340 -0.086 0.000 0.210 29 L C 2.518 179.008 176.870 -0.633 0.000 1.076 29 L CA 1.323 55.475 54.840 -1.147 0.000 0.749 29 L CB -0.361 41.072 42.059 -1.042 0.000 0.893 29 L HN 0.292 nan 8.230 nan 0.000 0.432 30 V N -0.524 119.122 119.914 -0.446 0.000 2.407 30 V HA -0.176 3.893 4.120 -0.086 0.000 0.245 30 V C 1.933 177.888 176.094 -0.232 0.000 1.041 30 V CA 1.638 63.761 62.300 -0.296 0.000 1.040 30 V CB -0.554 31.118 31.823 -0.251 0.000 0.671 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 N N -0.763 117.757 118.700 -0.301 0.000 2.395 31 N HA 0.053 4.742 4.740 -0.086 0.000 0.175 31 N C 0.167 175.637 175.510 -0.068 0.000 1.029 31 N CA 0.463 53.365 53.050 -0.246 0.000 0.897 31 N CB -0.061 38.187 38.487 -0.399 0.000 0.991 31 N HN 0.353 nan 8.380 nan 0.000 0.441 32 F N 2.058 122.065 119.950 0.095 0.000 2.411 32 F HA 0.398 4.874 4.527 -0.086 0.000 0.350 32 F C -1.791 174.148 175.800 0.232 0.000 1.114 32 F CA -3.439 54.661 58.000 0.167 0.000 1.135 32 F CB 0.356 39.486 39.000 0.217 0.000 1.120 32 F HN -0.195 nan 8.300 nan 0.000 0.495 33 P HA 0.027 nan 4.420 nan 0.000 0.267 33 P C -0.415 177.029 177.300 0.241 0.000 1.200 33 P CA -0.090 63.130 63.100 0.200 0.000 0.772 33 P CB 0.636 32.401 31.700 0.110 0.000 0.855 34 D N 1.573 122.110 120.400 0.228 0.000 2.357 34 D HA 0.069 4.658 4.640 -0.086 0.000 0.242 34 D C 0.628 176.997 176.300 0.114 0.000 1.153 34 D CA 0.124 54.272 54.000 0.247 0.000 0.918 34 D CB 0.131 41.048 40.800 0.195 0.000 1.181 34 D HN 0.285 nan 8.370 nan 0.000 0.435 35 K N -0.469 119.981 120.400 0.085 0.000 3.130 35 K HA -0.255 4.014 4.320 -0.086 0.000 0.282 35 K C -0.500 176.098 176.600 -0.002 0.000 1.145 35 K CA 0.914 57.224 56.287 0.037 0.000 0.831 35 K CB -0.953 31.574 32.500 0.045 0.000 1.226 35 K HN 0.459 nan 8.250 nan 0.000 0.478 36 E N 0.703 120.882 120.200 -0.035 0.000 2.256 36 E HA 0.200 4.499 4.350 -0.086 0.000 0.268 36 E C -0.816 175.690 176.600 -0.156 0.000 0.877 36 E CA -0.990 55.368 56.400 -0.070 0.000 0.757 36 E CB 1.764 31.440 29.700 -0.039 0.000 1.183 36 E HN 0.068 nan 8.360 nan 0.000 0.418 37 K N 3.641 123.950 120.400 -0.151 0.000 2.436 37 K HA 0.111 4.380 4.320 -0.086 0.000 0.275 37 K C -0.649 175.777 176.600 -0.291 0.000 0.999 37 K CA 0.162 56.332 56.287 -0.197 0.000 0.980 37 K CB 0.434 32.851 32.500 -0.138 0.000 0.919 37 K HN 0.529 nan 8.250 nan 0.000 0.484 38 I N 4.789 125.139 120.570 -0.367 0.000 2.328 38 I HA 0.064 4.182 4.170 -0.086 0.000 0.287 38 I C -0.048 175.857 176.117 -0.353 0.000 1.012 38 I CA -0.911 60.081 61.300 -0.514 0.000 1.195 38 I CB 1.054 38.673 38.000 -0.635 0.000 1.350 38 I HN 0.699 nan 8.210 nan 0.000 0.464 39 N N 5.473 123.980 118.700 -0.322 0.000 2.476 39 N HA 0.217 4.905 4.740 -0.086 0.000 0.276 39 N C 0.611 176.029 175.510 -0.154 0.000 1.204 39 N CA -0.813 52.122 53.050 -0.191 0.000 0.974 39 N CB 0.865 39.265 38.487 -0.145 0.000 1.204 39 N HN 0.409 nan 8.380 nan 0.000 0.543 40 L N 0.296 121.472 121.223 -0.079 0.000 2.012 40 L HA -0.115 4.173 4.340 -0.086 0.000 0.210 40 L C 1.867 178.749 176.870 0.021 0.000 1.073 40 L CA 1.863 56.689 54.840 -0.023 0.000 0.748 40 L CB -1.142 40.921 42.059 0.007 0.000 0.891 40 L HN 0.721 nan 8.230 nan 0.000 0.431 41 S N -0.794 114.914 115.700 0.013 0.000 2.359 41 S HA -0.247 4.172 4.470 -0.086 0.000 0.224 41 S C 1.925 176.587 174.600 0.104 0.000 1.035 41 S CA 1.958 60.201 58.200 0.072 0.000 1.018 41 S CB -0.342 62.855 63.200 -0.006 0.000 0.876 41 S HN 0.465 nan 8.310 nan 0.000 0.448 42 M N 0.455 120.042 119.600 -0.023 0.000 2.073 42 M HA -0.146 4.283 4.480 -0.086 0.000 0.258 42 M C 2.048 178.518 176.300 0.283 0.000 1.070 42 M CA 1.536 56.830 55.300 -0.010 0.000 1.103 42 M CB -0.494 31.870 32.600 -0.392 0.000 1.321 42 M HN 0.176 nan 8.290 nan 0.000 0.405 43 V N -0.587 119.441 119.914 0.190 0.000 2.591 43 V HA -0.193 3.875 4.120 -0.086 0.000 0.249 43 V C 2.254 178.504 176.094 0.260 0.000 1.053 43 V CA 1.556 64.049 62.300 0.322 0.000 1.068 43 V CB -0.809 31.090 31.823 0.126 0.000 0.689 43 V HN 0.451 nan 8.190 nan 0.000 0.462 44 R N -0.574 120.050 120.500 0.207 0.000 2.066 44 R HA -0.176 4.113 4.340 -0.086 0.000 0.232 44 R C 2.380 178.777 176.300 0.161 0.000 1.131 44 R CA 1.829 58.041 56.100 0.186 0.000 0.955 44 R CB -0.300 30.093 30.300 0.155 0.000 0.851 44 R HN 0.537 nan 8.270 nan 0.000 0.432 45 H N 0.645 119.762 119.070 0.079 0.000 2.265 45 H HA -0.189 4.315 4.556 -0.086 0.000 0.295 45 H C 1.968 177.359 175.328 0.105 0.000 1.084 45 H CA 2.172 58.254 56.048 0.057 0.000 1.261 45 H CB -0.398 29.402 29.762 0.063 0.000 1.360 45 H HN 0.157 nan 8.280 nan 0.000 0.487 46 L N 0.024 121.433 121.223 0.309 0.000 2.013 46 L HA -0.205 4.084 4.340 -0.086 0.000 0.212 46 L C 2.054 179.018 176.870 0.158 0.000 1.073 46 L CA 1.510 56.464 54.840 0.190 0.000 0.753 46 L CB -0.317 41.844 42.059 0.170 0.000 0.890 46 L HN 0.306 nan 8.230 nan 0.000 0.432 47 I N -0.614 120.091 120.570 0.225 0.000 2.252 47 I HA -0.317 3.802 4.170 -0.086 0.000 0.245 47 I C 2.416 178.715 176.117 0.303 0.000 1.102 47 I CA 1.377 62.844 61.300 0.279 0.000 1.385 47 I CB -0.352 37.872 38.000 0.373 0.000 1.064 47 I HN 0.343 nan 8.210 nan 0.000 0.414 48 L N 0.384 121.759 121.223 0.253 0.000 2.093 48 L HA -0.188 4.101 4.340 -0.086 0.000 0.208 48 L C 2.236 179.314 176.870 0.347 0.000 1.085 48 L CA 1.099 56.133 54.840 0.324 0.000 0.755 48 L CB -0.674 41.438 42.059 0.089 0.000 0.904 48 L HN 0.277 nan 8.230 nan 0.000 0.435 49 N N -0.740 118.078 118.700 0.196 0.000 2.223 49 N HA -0.167 4.522 4.740 -0.086 0.000 0.185 49 N C 2.087 177.681 175.510 0.140 0.000 1.016 49 N CA 1.347 54.486 53.050 0.147 0.000 0.863 49 N CB -0.158 38.382 38.487 0.089 0.000 0.983 49 N HN 0.121 nan 8.380 nan 0.000 0.429 50 S N 0.323 116.104 115.700 0.134 0.000 2.368 50 S HA 0.094 4.513 4.470 -0.086 0.000 0.224 50 S C 1.958 176.661 174.600 0.172 0.000 1.029 50 S CA 0.449 58.710 58.200 0.103 0.000 0.988 50 S CB -0.107 63.105 63.200 0.019 0.000 0.838 50 S HN 0.200 nan 8.310 nan 0.000 0.462 51 I N 1.118 121.824 120.570 0.227 0.000 2.179 51 I HA -0.198 3.920 4.170 -0.086 0.000 0.242 51 I C 2.671 178.821 176.117 0.055 0.000 1.088 51 I CA 1.325 62.745 61.300 0.199 0.000 1.357 51 I CB -0.436 37.775 38.000 0.352 0.000 1.051 51 I HN 0.328 nan 8.210 nan 0.000 0.409 52 K N 0.793 121.169 120.400 -0.041 0.000 2.001 52 K HA -0.265 4.004 4.320 -0.086 0.000 0.214 52 K C 2.259 178.784 176.600 -0.125 0.000 1.050 52 K CA 2.043 58.108 56.287 -0.370 0.000 0.934 52 K CB -0.336 31.897 32.500 -0.444 0.000 0.718 52 K HN 0.110 nan 8.250 nan 0.000 0.443 53 F N 2.096 121.980 119.950 -0.110 0.000 2.126 53 F HA -0.247 4.228 4.527 -0.087 0.000 0.299 53 F C 1.899 177.669 175.800 -0.050 0.000 1.096 53 F CA 1.709 59.672 58.000 -0.062 0.000 1.255 53 F CB -0.130 38.855 39.000 -0.026 0.000 0.997 53 F HN 0.168 nan 8.300 nan 0.000 0.479 54 N N -0.125 118.656 118.700 0.135 0.000 2.290 54 N HA -0.088 4.600 4.740 -0.086 0.000 0.179 54 N C 1.994 177.459 175.510 -0.075 0.000 1.016 54 N CA 1.327 54.402 53.050 0.043 0.000 0.871 54 N CB -0.207 38.365 38.487 0.141 0.000 0.987 54 N HN 0.208 nan 8.380 nan 0.000 0.431 55 V N 2.427 122.299 119.914 -0.071 0.000 2.332 55 V HA -0.205 3.864 4.120 -0.086 0.000 0.248 55 V C 2.600 178.638 176.094 -0.094 0.000 1.055 55 V CA 1.429 63.693 62.300 -0.060 0.000 1.038 55 V CB -0.417 31.399 31.823 -0.012 0.000 0.651 55 V HN 0.260 nan 8.190 nan 0.000 0.450 56 K N 0.549 120.851 120.400 -0.164 0.000 1.991 56 K HA -0.277 3.991 4.320 -0.086 0.000 0.212 56 K C 2.267 178.728 176.600 -0.231 0.000 1.049 56 K CA 2.202 58.369 56.287 -0.200 0.000 0.932 56 K CB -0.286 32.056 32.500 -0.262 0.000 0.717 56 K HN 0.320 nan 8.250 nan 0.000 0.441 57 K N 0.474 120.671 120.400 -0.339 0.000 2.059 57 K HA -0.163 4.105 4.320 -0.086 0.000 0.212 57 K C 1.888 178.335 176.600 -0.255 0.000 1.050 57 K CA 1.893 57.940 56.287 -0.401 0.000 0.927 57 K CB -0.568 31.590 32.500 -0.570 0.000 0.714 57 K HN 0.246 nan 8.250 nan 0.000 0.447 58 A N 0.851 123.581 122.820 -0.150 0.000 1.845 58 A HA -0.203 4.066 4.320 -0.086 0.000 0.215 58 A C 2.042 179.680 177.584 0.091 0.000 1.195 58 A CA 2.044 54.095 52.037 0.023 0.000 0.616 58 A CB -0.589 18.431 19.000 0.033 0.000 0.832 58 A HN 0.344 nan 8.150 nan 0.000 0.443 59 K N -1.001 119.410 120.400 0.019 0.000 2.063 59 K HA -0.129 4.140 4.320 -0.086 0.000 0.208 59 K C 2.130 178.712 176.600 -0.030 0.000 1.048 59 K CA 1.794 58.086 56.287 0.008 0.000 0.928 59 K CB -0.586 31.916 32.500 0.004 0.000 0.713 59 K HN 0.489 nan 8.250 nan 0.000 0.442 60 T N 1.926 116.445 114.554 -0.058 0.000 2.737 60 T HA -0.116 4.183 4.350 -0.086 0.000 0.269 60 T C 1.656 176.320 174.700 -0.060 0.000 1.040 60 T CA 1.093 63.151 62.100 -0.070 0.000 1.142 60 T CB -0.063 68.743 68.868 -0.103 0.000 0.861 60 T HN 0.148 nan 8.240 nan 0.000 0.456 61 L N -0.220 120.982 121.223 -0.034 0.000 2.591 61 L HA 0.293 4.582 4.340 -0.086 0.000 0.228 61 L C 1.955 178.697 176.870 -0.213 0.000 1.133 61 L CA 0.427 55.251 54.840 -0.027 0.000 0.880 61 L CB -0.053 42.110 42.059 0.174 0.000 1.033 61 L HN 0.484 nan 8.230 nan 0.000 0.450 62 G N -1.282 107.397 108.800 -0.202 0.000 2.184 62 G HA2 -0.281 3.628 3.960 -0.086 0.000 0.206 62 G HA3 -0.281 3.628 3.960 -0.086 0.000 0.206 62 G C -0.134 174.539 174.900 -0.378 0.000 0.995 62 G CA -0.597 44.311 45.100 -0.320 0.000 0.651 62 G HN 0.225 nan 8.290 nan 0.000 0.511 63 Y N 2.277 122.576 120.300 -0.001 0.000 2.594 63 Y HA 0.464 4.963 4.550 -0.086 0.000 0.342 63 Y C 1.799 177.702 175.900 0.004 0.000 1.010 63 Y CA 0.254 58.358 58.100 0.008 0.000 1.270 63 Y CB 0.896 39.364 38.460 0.013 0.000 1.125 63 Y HN 0.202 nan 8.280 nan 0.000 0.513 64 T N -1.834 112.779 114.554 0.098 0.000 3.044 64 T HA 0.080 4.379 4.350 -0.086 0.000 0.250 64 T C 0.477 175.228 174.700 0.086 0.000 1.081 64 T CA -0.345 61.798 62.100 0.073 0.000 1.040 64 T CB 0.101 68.987 68.868 0.029 0.000 0.962 64 T HN 0.338 nan 8.240 nan 0.000 0.506 65 K N 1.944 122.394 120.400 0.084 0.000 2.281 65 K HA 0.433 4.702 4.320 -0.086 0.000 0.272 65 K C -0.928 175.732 176.600 0.100 0.000 1.048 65 K CA -0.910 55.420 56.287 0.072 0.000 0.898 65 K CB 0.298 32.802 32.500 0.008 0.000 1.128 65 K HN 0.034 nan 8.250 nan 0.000 0.460 66 I N 5.169 125.831 120.570 0.154 0.000 2.353 66 I HA 0.242 4.361 4.170 -0.086 0.000 0.293 66 I C -0.401 175.802 176.117 0.142 0.000 0.992 66 I CA -0.964 60.422 61.300 0.143 0.000 1.268 66 I CB 1.256 39.357 38.000 0.169 0.000 1.387 66 I HN 0.321 nan 8.210 nan 0.000 0.478 67 V N 7.091 127.055 119.914 0.084 0.000 2.409 67 V HA 0.404 4.473 4.120 -0.086 0.000 0.290 67 V C 0.073 176.184 176.094 0.028 0.000 1.017 67 V CA -0.673 61.675 62.300 0.080 0.000 0.841 67 V CB 1.765 33.688 31.823 0.167 0.000 1.003 67 V HN 0.428 nan 8.190 nan 0.000 0.426 68 L N 3.914 125.128 121.223 -0.016 0.000 2.290 68 L HA 0.471 4.760 4.340 -0.086 0.000 0.284 68 L C -0.346 176.532 176.870 0.012 0.000 1.078 68 L CA -0.123 54.706 54.840 -0.018 0.000 0.815 68 L CB 1.063 43.013 42.059 -0.182 0.000 1.162 68 L HN 0.585 nan 8.230 nan 0.000 0.435 69 C N 4.944 124.307 119.300 0.106 0.000 2.298 69 C HA 0.566 4.975 4.460 -0.086 0.000 0.323 69 C C 0.297 175.420 174.990 0.221 0.000 1.284 69 C CA -0.779 58.308 59.018 0.114 0.000 1.577 69 C CB 0.436 28.262 27.740 0.143 0.000 2.249 69 C HN 0.470 nan 8.230 nan 0.000 0.497 70 I N 2.611 123.296 120.570 0.191 0.000 2.498 70 I HA 0.333 4.451 4.170 -0.086 0.000 0.301 70 I C 0.023 176.335 176.117 0.324 0.000 0.984 70 I CA -0.144 61.315 61.300 0.265 0.000 1.204 70 I CB 1.138 39.246 38.000 0.179 0.000 1.362 70 I HN 0.546 nan 8.210 nan 0.000 0.471 71 D N 4.379 124.978 120.400 0.331 0.000 2.280 71 D HA 0.180 4.768 4.640 -0.086 0.000 0.243 71 D C -0.231 176.249 176.300 0.299 0.000 1.129 71 D CA 0.111 54.307 54.000 0.327 0.000 0.848 71 D CB 1.224 42.220 40.800 0.327 0.000 1.107 71 D HN 0.333 nan 8.370 nan 0.000 0.471 72 N N 1.255 120.108 118.700 0.255 0.000 2.576 72 N HA 0.317 5.006 4.740 -0.086 0.000 0.269 72 N C -1.054 174.490 175.510 0.056 0.000 1.058 72 N CA -0.569 52.592 53.050 0.185 0.000 0.860 72 N CB 1.316 39.907 38.487 0.174 0.000 1.249 72 N HN 0.272 nan 8.380 nan 0.000 0.525 73 A N 3.675 126.472 122.820 -0.038 0.000 2.713 73 A HA 0.136 4.404 4.320 -0.086 0.000 0.296 73 A C 1.711 179.181 177.584 -0.190 0.000 1.255 73 A CA -0.414 51.433 52.037 -0.316 0.000 0.955 73 A CB -0.136 18.532 19.000 -0.553 0.000 1.149 73 A HN 0.658 nan 8.150 nan 0.000 0.538 74 K N 0.395 120.743 120.400 -0.086 0.000 2.020 74 K HA -0.138 4.130 4.320 -0.086 0.000 0.212 74 K C 0.591 177.145 176.600 -0.077 0.000 1.050 74 K CA 1.990 58.232 56.287 -0.075 0.000 0.929 74 K CB -0.068 32.400 32.500 -0.052 0.000 0.714 74 K HN 0.417 nan 8.250 nan 0.000 0.443 75 S N 0.068 115.727 115.700 -0.067 0.000 2.561 75 S HA 0.304 4.723 4.470 -0.086 0.000 0.245 75 S C 0.292 174.844 174.600 -0.081 0.000 1.001 75 S CA -0.055 58.117 58.200 -0.047 0.000 1.002 75 S CB 0.824 64.022 63.200 -0.003 0.000 0.805 75 S HN 0.737 nan 8.310 nan 0.000 0.458 76 G N 1.424 110.101 108.800 -0.204 0.000 2.503 76 G HA2 -0.202 3.707 3.960 -0.086 0.000 0.235 76 G HA3 -0.202 3.707 3.960 -0.086 0.000 0.235 76 G C -1.175 173.343 174.900 -0.635 0.000 1.179 76 G CA -0.652 44.243 45.100 -0.342 0.000 0.944 76 G HN 0.390 nan 8.290 nan 0.000 0.580 77 Y N 0.208 120.545 120.300 0.062 0.000 2.433 77 Y HA 0.446 4.941 4.550 -0.092 0.000 0.337 77 Y C 1.187 177.074 175.900 -0.022 0.000 1.026 77 Y CA -0.577 57.533 58.100 0.017 0.000 1.037 77 Y CB 0.989 39.458 38.460 0.016 0.000 1.245 77 Y HN 0.861 nan 8.280 nan 0.000 0.443 78 W N 2.156 123.514 121.300 0.096 0.000 2.331 78 W HA -0.163 4.492 4.660 -0.009 0.000 0.291 78 W C 0.658 177.225 176.519 0.080 0.000 1.214 78 W CA 1.494 58.849 57.345 0.018 0.000 1.228 78 W CB -0.453 28.916 29.460 -0.151 0.000 1.135 78 W HN 0.630 nan 8.180 nan 0.000 0.537 79 R N 0.641 120.710 120.500 -0.719 0.000 2.189 79 R HA -0.067 4.221 4.340 -0.086 0.000 0.223 79 R C 2.460 178.567 176.300 -0.322 0.000 1.092 79 R CA 1.216 56.797 56.100 -0.864 0.000 0.989 79 R CB -0.394 28.854 30.300 -1.753 0.000 0.876 79 R HN 0.139 nan 8.270 nan 0.000 0.457 80 R N 0.577 121.015 120.500 -0.103 0.000 2.189 80 R HA -0.096 4.193 4.340 -0.086 0.000 0.223 80 R C 0.629 176.938 176.300 0.016 0.000 1.092 80 R CA 1.217 57.312 56.100 -0.007 0.000 0.989 80 R CB 0.158 30.524 30.300 0.109 0.000 0.876 80 R HN 0.169 nan 8.270 nan 0.000 0.457 81 D N -1.044 119.386 120.400 0.049 0.000 2.363 81 D HA -0.094 4.495 4.640 -0.086 0.000 0.226 81 D C 0.620 176.826 176.300 -0.156 0.000 1.020 81 D CA 0.896 54.875 54.000 -0.035 0.000 0.892 81 D CB 0.127 40.899 40.800 -0.047 0.000 0.900 81 D HN 0.241 nan 8.370 nan 0.000 0.531 82 F N 0.276 120.185 119.950 -0.069 0.000 2.619 82 F HA 0.386 4.858 4.527 -0.091 0.000 0.281 82 F C 0.793 176.527 175.800 -0.110 0.000 1.065 82 F CA -0.119 57.838 58.000 -0.072 0.000 1.304 82 F CB 0.607 39.549 39.000 -0.096 0.000 1.059 82 F HN -0.204 nan 8.300 nan 0.000 0.648 83 A N -0.285 122.501 122.820 -0.058 0.000 2.569 83 A HA 0.387 4.656 4.320 -0.086 0.000 0.282 83 A C 0.055 177.340 177.584 -0.498 0.000 1.165 83 A CA -0.591 51.223 52.037 -0.371 0.000 0.747 83 A CB -0.617 17.932 19.000 -0.752 0.000 1.215 83 A HN 0.442 nan 8.150 nan 0.000 0.431 84 Y N 2.108 122.253 120.300 -0.259 0.000 2.256 84 Y HA -0.321 4.178 4.550 -0.086 0.000 0.288 84 Y C 1.508 177.256 175.900 -0.255 0.000 1.155 84 Y CA 2.291 60.282 58.100 -0.182 0.000 1.203 84 Y CB -0.869 37.541 38.460 -0.083 0.000 0.980 84 Y HN 0.744 nan 8.280 nan 0.000 0.530 85 Y N -1.623 117.976 120.300 -1.168 0.000 2.561 85 Y HA 0.037 4.538 4.550 -0.082 0.000 0.291 85 Y C 0.787 176.486 175.900 -0.335 0.000 1.141 85 Y CA -1.230 56.303 58.100 -0.945 0.000 1.303 85 Y CB -1.651 36.306 38.460 -0.838 0.000 1.015 85 Y HN 0.150 nan 8.280 nan 0.000 0.547 86 Y N 4.414 124.244 120.300 -0.785 0.000 2.804 86 Y HA -0.000 4.502 4.550 -0.080 0.000 0.338 86 Y C 0.880 176.573 175.900 -0.345 0.000 1.252 86 Y CA -0.134 57.664 58.100 -0.503 0.000 1.576 86 Y CB -0.039 38.065 38.460 -0.594 0.000 1.223 86 Y HN 0.369 nan 8.280 nan 0.000 0.536 87 K N 2.575 122.537 120.400 -0.730 0.000 3.088 87 K HA -0.296 3.973 4.320 -0.086 0.000 0.273 87 K C 0.007 176.465 176.600 -0.235 0.000 1.111 87 K CA 1.009 56.915 56.287 -0.635 0.000 0.803 87 K CB -0.742 31.100 32.500 -1.096 0.000 1.226 87 K HN 0.675 nan 8.250 nan 0.000 0.485 99 W N 2.273 123.663 121.300 0.150 0.000 2.551 99 W HA 0.553 5.161 4.660 -0.087 0.000 0.330 99 W C -0.043 176.494 176.519 0.029 0.000 1.063 99 W CA -0.518 56.813 57.345 -0.024 0.000 1.222 99 W CB 1.366 30.650 29.460 -0.294 0.000 1.349 99 W HN 0.615 nan 8.180 nan 0.000 0.536 100 D N 3.718 123.737 120.400 -0.635 0.000 2.671 100 D HA -0.018 4.571 4.640 -0.086 0.000 0.228 100 D C 0.719 176.772 176.300 -0.410 0.000 1.102 100 D CA 0.058 53.803 54.000 -0.424 0.000 1.044 100 D CB -0.301 40.230 40.800 -0.449 0.000 1.113 100 D HN 0.401 nan 8.370 nan 0.000 0.480 101 W N 0.963 122.269 121.300 0.009 0.000 2.392 101 W HA -0.070 4.538 4.660 -0.087 0.000 0.279 101 W C 2.229 178.967 176.519 0.365 0.000 1.225 101 W CA 0.299 57.840 57.345 0.327 0.000 1.233 101 W CB -0.071 29.709 29.460 0.532 0.000 1.122 101 W HN 0.354 nan 8.180 nan 0.000 0.561 102 E N 0.069 120.498 120.200 0.382 0.000 2.028 102 E HA -0.144 4.155 4.350 -0.086 0.000 0.191 102 E C 2.493 179.201 176.600 0.180 0.000 0.988 102 E CA 1.537 58.105 56.400 0.280 0.000 0.799 102 E CB -0.675 29.122 29.700 0.162 0.000 0.755 102 E HN 0.278 nan 8.360 nan 0.000 0.447 103 G N 0.194 109.016 108.800 0.036 0.000 2.418 103 G HA2 -0.313 3.596 3.960 -0.086 0.000 0.217 103 G HA3 -0.313 3.596 3.960 -0.086 0.000 0.217 103 G C 1.419 176.274 174.900 -0.074 0.000 1.158 103 G CA 1.048 46.116 45.100 -0.054 0.000 0.771 103 G HN 0.350 nan 8.290 nan 0.000 0.545 104 Y N 0.986 121.163 120.300 -0.205 0.000 2.014 104 Y HA -0.182 4.316 4.550 -0.087 0.000 0.270 104 Y C 2.496 178.353 175.900 -0.072 0.000 1.145 104 Y CA 1.978 59.944 58.100 -0.224 0.000 1.106 104 Y CB -0.704 37.512 38.460 -0.406 0.000 0.968 104 Y HN 0.161 nan 8.280 nan 0.000 0.484 105 F N 0.802 120.793 119.950 0.069 0.000 2.202 105 F HA -0.183 4.292 4.527 -0.087 0.000 0.301 105 F C 2.362 178.222 175.800 0.100 0.000 1.082 105 F CA 1.844 59.888 58.000 0.074 0.000 1.313 105 F CB -0.590 38.627 39.000 0.361 0.000 1.024 105 F HN 0.214 nan 8.300 nan 0.000 0.495 106 E N -0.083 120.255 120.200 0.229 0.000 2.007 106 E HA -0.167 4.132 4.350 -0.086 0.000 0.194 106 E C 2.365 179.012 176.600 0.078 0.000 0.999 106 E CA 1.682 58.184 56.400 0.170 0.000 0.811 106 E CB -0.269 29.493 29.700 0.104 0.000 0.762 106 E HN 0.253 nan 8.360 nan 0.000 0.450 107 S N 0.957 116.637 115.700 -0.034 0.000 2.370 107 S HA -0.219 4.199 4.470 -0.086 0.000 0.226 107 S C 2.216 176.758 174.600 -0.097 0.000 1.033 107 S CA 1.407 59.570 58.200 -0.062 0.000 1.011 107 S CB -0.484 62.655 63.200 -0.102 0.000 0.852 107 S HN 0.359 nan 8.310 nan 0.000 0.457 108 S N 1.873 117.396 115.700 -0.295 0.000 2.383 108 S HA -0.249 4.170 4.470 -0.086 0.000 0.229 108 S C 1.605 176.109 174.600 -0.161 0.000 1.030 108 S CA 1.571 59.566 58.200 -0.342 0.000 1.002 108 S CB -0.735 61.995 63.200 -0.783 0.000 0.829 108 S HN 0.660 nan 8.310 nan 0.000 0.467 109 H N 0.712 119.800 119.070 0.030 0.000 2.423 109 H HA 0.152 4.655 4.556 -0.087 0.000 0.297 109 H C 2.346 177.705 175.328 0.051 0.000 1.075 109 H CA 1.453 57.548 56.048 0.079 0.000 1.342 109 H CB 0.036 29.857 29.762 0.098 0.000 1.395 109 H HN 0.203 nan 8.280 nan 0.000 0.530 110 K N 0.804 121.282 120.400 0.130 0.000 2.001 110 K HA -0.079 4.190 4.320 -0.086 0.000 0.208 110 K C 2.117 178.760 176.600 0.071 0.000 1.048 110 K CA 0.948 57.287 56.287 0.086 0.000 0.932 110 K CB -0.442 32.101 32.500 0.071 0.000 0.715 110 K HN 0.164 nan 8.250 nan 0.000 0.437 111 V N 2.348 122.309 119.914 0.078 0.000 2.332 111 V HA -0.254 3.815 4.120 -0.086 0.000 0.248 111 V C 2.480 178.621 176.094 0.078 0.000 1.055 111 V CA 1.374 63.743 62.300 0.115 0.000 1.038 111 V CB -0.383 31.530 31.823 0.149 0.000 0.651 111 V HN 0.242 nan 8.190 nan 0.000 0.450 112 I N 0.251 120.854 120.570 0.055 0.000 2.335 112 I HA -0.218 3.901 4.170 -0.086 0.000 0.251 112 I C 2.240 178.355 176.117 -0.004 0.000 1.129 112 I CA 1.670 62.976 61.300 0.010 0.000 1.402 112 I CB -0.996 37.027 38.000 0.039 0.000 1.069 112 I HN 0.376 nan 8.210 nan 0.000 0.424 113 D N 0.881 121.283 120.400 0.004 0.000 2.117 113 D HA -0.149 4.439 4.640 -0.086 0.000 0.198 113 D C 2.109 178.312 176.300 -0.162 0.000 0.982 113 D CA 1.094 55.065 54.000 -0.049 0.000 0.828 113 D CB -0.070 40.712 40.800 -0.030 0.000 0.967 113 D HN 0.447 nan 8.370 nan 0.000 0.464 114 E N 0.496 120.606 120.200 -0.150 0.000 2.077 114 E HA -0.110 4.189 4.350 -0.086 0.000 0.193 114 E C 2.407 178.813 176.600 -0.323 0.000 0.989 114 E CA 0.462 56.663 56.400 -0.332 0.000 0.800 114 E CB -0.135 29.414 29.700 -0.252 0.000 0.746 114 E HN 0.270 nan 8.360 nan 0.000 0.452 115 L N 1.024 122.190 121.223 -0.095 0.000 2.012 115 L HA -0.233 4.055 4.340 -0.086 0.000 0.210 115 L C 2.378 179.233 176.870 -0.026 0.000 1.073 115 L CA 1.492 56.344 54.840 0.020 0.000 0.748 115 L CB -0.499 41.589 42.059 0.049 0.000 0.891 115 L HN 0.048 nan 8.230 nan 0.000 0.431 116 K N 0.100 120.463 120.400 -0.062 0.000 2.097 116 K HA -0.107 4.162 4.320 -0.086 0.000 0.206 116 K C 2.240 178.737 176.600 -0.172 0.000 1.049 116 K CA 1.323 57.597 56.287 -0.022 0.000 0.933 116 K CB -0.238 32.260 32.500 -0.003 0.000 0.717 116 K HN 0.304 nan 8.250 nan 0.000 0.442 117 A N 0.040 122.619 122.820 -0.402 0.000 1.897 117 A HA -0.094 4.175 4.320 -0.086 0.000 0.215 117 A C 1.355 178.577 177.584 -0.602 0.000 1.181 117 A CA 1.213 52.846 52.037 -0.673 0.000 0.620 117 A CB -0.243 17.980 19.000 -1.295 0.000 0.821 117 A HN 0.281 nan 8.150 nan 0.000 0.443 118 Y N -2.090 118.101 120.300 -0.181 0.000 2.638 118 Y HA 0.361 4.860 4.550 -0.084 0.000 0.275 118 Y C 0.927 176.762 175.900 -0.108 0.000 1.122 118 Y CA -0.863 57.145 58.100 -0.154 0.000 1.266 118 Y CB -0.266 38.049 38.460 -0.241 0.000 1.317 118 Y HN 0.022 nan 8.280 nan 0.000 0.501 119 M N 3.508 123.146 119.600 0.063 0.000 2.241 119 M HA 0.182 4.610 4.480 -0.086 0.000 0.335 119 M C -1.876 174.270 176.300 -0.257 0.000 1.122 119 M CA -2.235 53.031 55.300 -0.057 0.000 1.164 119 M CB -0.243 32.450 32.600 0.154 0.000 1.459 119 M HN -0.031 nan 8.290 nan 0.000 0.461 120 P HA 0.060 nan 4.420 nan 0.000 0.259 120 P C -1.252 175.723 177.300 -0.541 0.000 1.480 120 P CA 0.503 63.304 63.100 -0.498 0.000 0.842 120 P CB -0.434 31.027 31.700 -0.399 0.000 1.513 121 Y N -0.630 119.691 120.300 0.035 0.000 2.509 121 Y HA 0.415 4.913 4.550 -0.088 0.000 0.341 121 Y C 1.177 176.954 175.900 -0.206 0.000 1.038 121 Y CA -1.834 56.241 58.100 -0.042 0.000 1.089 121 Y CB 0.869 39.319 38.460 -0.016 0.000 1.241 121 Y HN -0.253 nan 8.280 nan 0.000 0.468 122 I N 2.846 123.296 120.570 -0.200 0.000 2.452 122 I HA 0.124 4.242 4.170 -0.086 0.000 0.287 122 I C -0.608 175.222 176.117 -0.478 0.000 1.079 122 I CA -0.369 60.449 61.300 -0.804 0.000 1.387 122 I CB 0.380 37.987 38.000 -0.654 0.000 1.404 122 I HN 0.267 nan 8.210 nan 0.000 0.522 123 V N 7.901 127.488 119.914 -0.545 0.000 2.288 123 V HA 0.205 4.274 4.120 -0.086 0.000 0.266 123 V C 0.484 176.584 176.094 0.010 0.000 1.048 123 V CA -0.549 61.681 62.300 -0.116 0.000 0.842 123 V CB 0.812 32.654 31.823 0.033 0.000 1.064 123 V HN 0.598 nan 8.190 nan 0.000 0.472 124 M N 4.241 123.773 119.600 -0.114 0.000 2.455 124 M HA 0.299 4.728 4.480 -0.086 0.000 0.331 124 M C -0.333 175.658 176.300 -0.514 0.000 1.481 124 M CA 0.352 55.414 55.300 -0.397 0.000 1.362 124 M CB -0.358 31.824 32.600 -0.698 0.000 1.564 124 M HN 0.558 nan 8.290 nan 0.000 0.458 125 D N 4.933 125.057 120.400 -0.460 0.000 2.542 125 D HA 0.595 5.184 4.640 -0.086 0.000 0.252 125 D C -1.386 174.715 176.300 -0.332 0.000 1.222 125 D CA -0.240 53.642 54.000 -0.198 0.000 0.895 125 D CB 1.062 41.867 40.800 0.007 0.000 1.207 125 D HN 0.523 nan 8.370 nan 0.000 0.558 126 I N 2.150 122.635 120.570 -0.142 0.000 2.548 126 I HA 0.184 4.303 4.170 -0.086 0.000 0.287 126 I C -0.348 175.775 176.117 0.010 0.000 1.103 126 I CA -1.079 60.090 61.300 -0.219 0.000 1.049 126 I CB 2.094 39.724 38.000 -0.617 0.000 1.232 126 I HN 0.199 nan 8.210 nan 0.000 0.429 127 D N 6.283 126.693 120.400 0.018 0.000 2.493 127 D HA 0.034 4.623 4.640 -0.086 0.000 0.240 127 D C 0.615 177.059 176.300 0.240 0.000 1.142 127 D CA 1.107 55.165 54.000 0.096 0.000 0.872 127 D CB 0.615 41.446 40.800 0.053 0.000 1.173 127 D HN 0.618 nan 8.370 nan 0.000 0.467 128 K N 0.865 121.382 120.400 0.195 0.000 3.553 128 K HA -0.244 4.025 4.320 -0.086 0.000 0.303 128 K C -0.663 176.214 176.600 0.461 0.000 1.327 128 K CA 0.811 57.240 56.287 0.237 0.000 0.983 128 K CB -1.458 31.209 32.500 0.279 0.000 1.275 128 K HN 0.406 nan 8.250 nan 0.000 0.453 129 Y N 1.629 122.047 120.300 0.197 0.000 2.377 129 Y HA 0.355 4.833 4.550 -0.121 0.000 0.339 129 Y C 0.654 176.666 175.900 0.188 0.000 1.011 129 Y CA -1.312 56.922 58.100 0.224 0.000 1.093 129 Y CB 1.195 39.662 38.460 0.012 0.000 1.201 129 Y HN -0.028 nan 8.280 nan 0.000 0.455 130 E N 0.791 121.186 120.200 0.324 0.000 2.250 130 E HA 0.537 4.836 4.350 -0.086 0.000 0.269 130 E C 0.325 177.083 176.600 0.265 0.000 1.018 130 E CA -0.389 56.196 56.400 0.309 0.000 0.873 130 E CB 1.442 31.322 29.700 0.301 0.000 1.134 130 E HN 0.763 nan 8.360 nan 0.000 0.403 131 A N 2.103 125.125 122.820 0.337 0.000 1.978 131 A HA -0.238 4.031 4.320 -0.086 0.000 0.220 131 A C 1.320 179.091 177.584 0.311 0.000 1.170 131 A CA 1.878 54.136 52.037 0.370 0.000 0.636 131 A CB -0.533 18.666 19.000 0.333 0.000 0.810 131 A HN 0.616 nan 8.150 nan 0.000 0.448 132 D N 0.453 121.052 120.400 0.333 0.000 2.182 132 D HA -0.123 4.466 4.640 -0.086 0.000 0.201 132 D C 1.297 177.656 176.300 0.099 0.000 0.986 132 D CA 1.427 55.648 54.000 0.368 0.000 0.847 132 D CB -0.253 40.728 40.800 0.302 0.000 0.942 132 D HN 0.459 nan 8.370 nan 0.000 0.467 133 D N -0.362 120.088 120.400 0.084 0.000 2.103 133 D HA -0.110 4.479 4.640 -0.086 0.000 0.199 133 D C 1.992 178.250 176.300 -0.070 0.000 0.978 133 D CA 0.854 54.850 54.000 -0.007 0.000 0.829 133 D CB -0.369 40.468 40.800 0.061 0.000 0.981 133 D HN 0.396 nan 8.370 nan 0.000 0.464 134 H N 0.659 119.780 119.070 0.086 0.000 2.321 134 H HA -0.015 4.488 4.556 -0.089 0.000 0.300 134 H C 2.520 177.807 175.328 -0.069 0.000 1.087 134 H CA 0.662 56.727 56.048 0.029 0.000 1.319 134 H CB -0.204 29.595 29.762 0.063 0.000 1.379 134 H HN 0.196 nan 8.280 nan 0.000 0.501 135 I N 0.697 121.285 120.570 0.030 0.000 2.142 135 I HA -0.228 3.891 4.170 -0.086 0.000 0.240 135 I C 2.890 178.889 176.117 -0.196 0.000 1.078 135 I CA 0.999 62.216 61.300 -0.139 0.000 1.343 135 I CB -0.403 37.388 38.000 -0.349 0.000 1.046 135 I HN 0.141 nan 8.210 nan 0.000 0.405 136 A N 0.408 123.067 122.820 -0.268 0.000 1.908 136 A HA -0.167 4.101 4.320 -0.086 0.000 0.218 136 A C 2.431 179.896 177.584 -0.199 0.000 1.181 136 A CA 2.036 53.858 52.037 -0.357 0.000 0.627 136 A CB -0.964 17.565 19.000 -0.784 0.000 0.818 136 A HN 0.264 nan 8.150 nan 0.000 0.445 137 V N -0.166 119.638 119.914 -0.183 0.000 2.407 137 V HA -0.159 3.910 4.120 -0.086 0.000 0.245 137 V C 2.528 178.423 176.094 -0.332 0.000 1.041 137 V CA 1.632 63.813 62.300 -0.198 0.000 1.040 137 V CB -0.605 31.137 31.823 -0.135 0.000 0.671 137 V HN 0.545 nan 8.190 nan 0.000 0.455 138 L N -0.582 120.420 121.223 -0.369 0.000 2.027 138 L HA -0.112 4.177 4.340 -0.086 0.000 0.206 138 L C 2.511 179.002 176.870 -0.632 0.000 1.074 138 L CA 1.002 55.416 54.840 -0.711 0.000 0.745 138 L CB -0.737 41.029 42.059 -0.488 0.000 0.898 138 L HN 0.171 nan 8.230 nan 0.000 0.433 139 V N 0.545 120.285 119.914 -0.290 0.000 2.324 139 V HA -0.358 3.711 4.120 -0.086 0.000 0.250 139 V C 2.631 178.563 176.094 -0.270 0.000 1.060 139 V CA 2.279 64.491 62.300 -0.147 0.000 1.042 139 V CB -0.579 31.212 31.823 -0.054 0.000 0.650 139 V HN 0.470 nan 8.190 nan 0.000 0.450 140 K N 0.498 120.650 120.400 -0.414 0.000 1.985 140 K HA -0.248 4.021 4.320 -0.086 0.000 0.210 140 K C 2.302 178.622 176.600 -0.467 0.000 1.047 140 K CA 2.080 57.965 56.287 -0.671 0.000 0.932 140 K CB -0.322 31.849 32.500 -0.550 0.000 0.716 140 K HN 0.347 nan 8.250 nan 0.000 0.439 141 K N -0.478 119.660 120.400 -0.436 0.000 2.001 141 K HA -0.187 4.082 4.320 -0.086 0.000 0.214 141 K C 1.993 178.498 176.600 -0.158 0.000 1.050 141 K CA 2.089 58.155 56.287 -0.368 0.000 0.934 141 K CB -0.247 31.883 32.500 -0.617 0.000 0.718 141 K HN 0.111 nan 8.250 nan 0.000 0.443 142 F N 0.806 120.676 119.950 -0.134 0.000 2.186 142 F HA -0.120 4.385 4.527 -0.037 0.000 0.299 142 F C 2.924 178.774 175.800 0.083 0.000 1.090 142 F CA 1.192 59.161 58.000 -0.052 0.000 1.307 142 F CB -1.336 37.527 39.000 -0.228 0.000 1.019 142 F HN 0.155 nan 8.300 nan 0.000 0.489 143 S N 0.421 116.214 115.700 0.156 0.000 2.356 143 S HA -0.145 4.274 4.470 -0.086 0.000 0.223 143 S C 2.045 176.715 174.600 0.118 0.000 1.032 143 S CA 1.125 59.403 58.200 0.130 0.000 1.005 143 S CB -0.468 62.771 63.200 0.065 0.000 0.867 143 S HN 0.369 nan 8.310 nan 0.000 0.449 144 L N 0.623 121.872 121.223 0.043 0.000 2.465 144 L HA 0.123 4.412 4.340 -0.086 0.000 0.224 144 L C 2.143 179.066 176.870 0.088 0.000 1.145 144 L CA 0.895 55.768 54.840 0.056 0.000 0.834 144 L CB -0.361 41.695 42.059 -0.004 0.000 0.944 144 L HN 0.395 nan 8.230 nan 0.000 0.451 145 E N -0.224 120.068 120.200 0.154 0.000 2.479 145 E HA 0.087 4.386 4.350 -0.086 0.000 0.193 145 E C 1.288 177.947 176.600 0.098 0.000 1.049 145 E CA 0.432 56.940 56.400 0.179 0.000 0.870 145 E CB 0.433 30.325 29.700 0.320 0.000 0.944 145 E HN 0.486 nan 8.360 nan 0.000 0.492 146 G N 1.496 110.347 108.800 0.085 0.000 2.176 146 G HA2 -0.203 3.705 3.960 -0.086 0.000 0.232 146 G HA3 -0.203 3.705 3.960 -0.086 0.000 0.232 146 G C 0.027 174.881 174.900 -0.077 0.000 0.986 146 G CA -0.284 44.803 45.100 -0.022 0.000 0.643 146 G HN 0.363 nan 8.290 nan 0.000 0.522 147 H N 0.924 120.034 119.070 0.067 0.000 2.505 147 H HA 0.410 4.916 4.556 -0.084 0.000 0.351 147 H C 0.666 176.051 175.328 0.096 0.000 1.151 147 H CA 0.400 56.481 56.048 0.055 0.000 1.339 147 H CB 1.046 30.820 29.762 0.019 0.000 1.483 147 H HN 0.553 nan 8.280 nan 0.000 0.558 148 K N 2.091 122.630 120.400 0.231 0.000 2.172 148 K HA 0.437 4.706 4.320 -0.086 0.000 0.276 148 K C -0.728 176.107 176.600 0.391 0.000 1.013 148 K CA -0.522 55.916 56.287 0.250 0.000 0.913 148 K CB 1.094 33.692 32.500 0.164 0.000 1.055 148 K HN 0.307 nan 8.250 nan 0.000 0.461 149 I N 3.477 124.258 120.570 0.352 0.000 2.569 149 I HA 0.333 4.452 4.170 -0.086 0.000 0.296 149 I C -1.039 174.998 176.117 -0.133 0.000 1.028 149 I CA -1.111 60.295 61.300 0.177 0.000 1.082 149 I CB 1.545 39.624 38.000 0.132 0.000 1.264 149 I HN 0.680 nan 8.210 nan 0.000 0.429 150 L N 7.074 128.009 121.223 -0.480 0.000 2.349 150 L HA 0.598 4.886 4.340 -0.086 0.000 0.278 150 L C -0.935 175.792 176.870 -0.238 0.000 0.996 150 L CA -0.099 54.370 54.840 -0.618 0.000 0.825 150 L CB 1.354 42.656 42.059 -1.261 0.000 1.243 150 L HN 0.380 nan 8.230 nan 0.000 0.412 151 I N 6.242 126.748 120.570 -0.106 0.000 2.321 151 I HA 0.364 4.483 4.170 -0.086 0.000 0.291 151 I C -0.353 175.756 176.117 -0.014 0.000 0.998 151 I CA -0.294 60.953 61.300 -0.088 0.000 1.227 151 I CB 1.328 39.263 38.000 -0.108 0.000 1.368 151 I HN 0.471 nan 8.210 nan 0.000 0.466 152 I N 5.832 126.391 120.570 -0.018 0.000 2.306 152 I HA 0.348 4.466 4.170 -0.086 0.000 0.288 152 I C 0.061 176.201 176.117 0.039 0.000 1.036 152 I CA 0.136 61.477 61.300 0.068 0.000 1.221 152 I CB 0.895 38.956 38.000 0.101 0.000 1.385 152 I HN 0.571 nan 8.210 nan 0.000 0.472 153 S N 3.151 118.884 115.700 0.055 0.000 2.606 153 S HA 0.087 4.506 4.470 -0.086 0.000 0.290 153 S C 0.423 175.075 174.600 0.088 0.000 1.103 153 S CA -0.276 57.981 58.200 0.096 0.000 0.870 153 S CB 1.465 64.799 63.200 0.224 0.000 1.077 153 S HN 0.647 nan 8.310 nan 0.000 0.448 154 S N 1.986 117.701 115.700 0.025 0.000 2.603 154 S HA 0.113 4.531 4.470 -0.086 0.000 0.220 154 S C 0.302 174.921 174.600 0.032 0.000 0.967 154 S CA 0.249 58.424 58.200 -0.040 0.000 0.920 154 S CB -0.197 62.911 63.200 -0.154 0.000 0.773 154 S HN 0.691 nan 8.310 nan 0.000 0.529 155 D N 1.920 122.402 120.400 0.137 0.000 2.363 155 D HA 0.194 4.783 4.640 -0.086 0.000 0.263 155 D C 1.343 177.661 176.300 0.030 0.000 1.258 155 D CA 0.393 54.426 54.000 0.055 0.000 0.907 155 D CB 1.038 41.837 40.800 -0.002 0.000 1.107 155 D HN 0.371 nan 8.370 nan 0.000 0.495 156 G N 3.741 112.521 108.800 -0.033 0.000 2.501 156 G HA2 -0.262 3.647 3.960 -0.086 0.000 0.220 156 G HA3 -0.262 3.647 3.960 -0.086 0.000 0.220 156 G C 1.206 176.047 174.900 -0.098 0.000 1.114 156 G CA 0.181 45.259 45.100 -0.038 0.000 0.757 156 G HN 0.467 nan 8.290 nan 0.000 0.559 157 D N 0.473 120.748 120.400 -0.208 0.000 2.178 157 D HA -0.081 4.507 4.640 -0.086 0.000 0.201 157 D C 1.856 178.072 176.300 -0.139 0.000 0.980 157 D CA 0.451 54.282 54.000 -0.282 0.000 0.842 157 D CB -0.300 40.268 40.800 -0.387 0.000 0.948 157 D HN 0.344 nan 8.370 nan 0.000 0.472 158 F N 0.920 120.992 119.950 0.203 0.000 2.494 158 F HA -0.095 4.375 4.527 -0.095 0.000 0.298 158 F C 2.446 178.282 175.800 0.060 0.000 1.106 158 F CA 0.942 59.113 58.000 0.284 0.000 1.452 158 F CB -1.359 37.793 39.000 0.254 0.000 1.085 158 F HN -0.016 nan 8.300 nan 0.000 0.569 159 T N -2.748 111.743 114.554 -0.105 0.000 3.025 159 T HA -0.210 4.088 4.350 -0.086 0.000 0.270 159 T C 1.613 176.186 174.700 -0.211 0.000 1.126 159 T CA 1.003 62.753 62.100 -0.583 0.000 1.105 159 T CB -0.409 68.216 68.868 -0.405 0.000 0.884 159 T HN 0.408 nan 8.240 nan 0.000 0.522 160 Q N 0.200 120.006 119.800 0.009 0.000 2.297 160 Q HA 0.181 4.470 4.340 -0.086 0.000 0.204 160 Q C 1.931 178.063 176.000 0.219 0.000 0.962 160 Q CA 0.868 56.708 55.803 0.060 0.000 0.879 160 Q CB -0.214 28.503 28.738 -0.035 0.000 0.947 160 Q HN 0.572 nan 8.270 nan 0.000 0.462 161 L N -1.114 120.336 121.223 0.378 0.000 2.585 161 L HA 0.051 4.340 4.340 -0.086 0.000 0.226 161 L C 1.497 178.653 176.870 0.478 0.000 1.113 161 L CA 0.103 55.245 54.840 0.503 0.000 0.876 161 L CB -0.152 42.243 42.059 0.560 0.000 1.072 161 L HN 0.294 nan 8.230 nan 0.000 0.468 162 H N 1.167 120.361 119.070 0.206 0.000 2.518 162 H HA -0.141 4.362 4.556 -0.088 0.000 0.289 162 H C 1.761 177.139 175.328 0.084 0.000 1.051 162 H CA 0.907 57.047 56.048 0.154 0.000 1.280 162 H CB 0.153 29.995 29.762 0.134 0.000 1.380 162 H HN 0.441 nan 8.280 nan 0.000 0.566 163 K N 0.432 120.897 120.400 0.108 0.000 2.362 163 K HA -0.083 4.186 4.320 -0.086 0.000 0.200 163 K C -0.223 176.297 176.600 -0.134 0.000 1.046 163 K CA 0.748 56.989 56.287 -0.076 0.000 0.952 163 K CB -0.058 32.305 32.500 -0.229 0.000 0.753 163 K HN 0.184 nan 8.250 nan 0.000 0.466 164 Y N 2.317 122.698 120.300 0.135 0.000 2.301 164 Y HA 0.232 4.738 4.550 -0.073 0.000 0.325 164 Y C -2.054 173.905 175.900 0.098 0.000 1.203 164 Y CA -3.250 54.914 58.100 0.108 0.000 1.255 164 Y CB 0.277 38.802 38.460 0.108 0.000 1.232 164 Y HN -0.048 nan 8.280 nan 0.000 0.501 165 P HA -0.034 nan 4.420 nan 0.000 0.268 165 P C -0.859 176.538 177.300 0.161 0.000 1.204 165 P CA 0.190 63.389 63.100 0.164 0.000 0.768 165 P CB 0.315 32.098 31.700 0.138 0.000 0.842 166 N N -1.103 117.670 118.700 0.122 0.000 2.754 166 N HA -0.118 4.570 4.740 -0.086 0.000 0.248 166 N C -0.793 174.803 175.510 0.143 0.000 1.093 166 N CA -0.144 52.979 53.050 0.122 0.000 0.699 166 N CB -1.777 36.787 38.487 0.127 0.000 1.016 166 N HN 0.164 nan 8.380 nan 0.000 0.552 167 V N 0.582 120.564 119.914 0.114 0.000 2.357 167 V HA 0.354 4.422 4.120 -0.086 0.000 0.284 167 V C 0.323 176.389 176.094 -0.047 0.000 1.018 167 V CA -0.294 62.055 62.300 0.080 0.000 0.841 167 V CB 1.627 33.545 31.823 0.159 0.000 0.991 167 V HN 0.125 nan 8.190 nan 0.000 0.437 168 K N 3.831 124.216 120.400 -0.024 0.000 2.340 168 K HA 0.727 4.996 4.320 -0.086 0.000 0.244 168 K C -0.971 175.682 176.600 0.089 0.000 0.973 168 K CA -0.876 55.417 56.287 0.011 0.000 0.828 168 K CB 2.736 35.345 32.500 0.182 0.000 1.226 168 K HN 0.639 nan 8.250 nan 0.000 0.437 169 Q N 1.857 121.810 119.800 0.255 0.000 2.271 169 Q HA 0.217 4.506 4.340 -0.086 0.000 0.268 169 Q C -1.943 174.271 176.000 0.358 0.000 1.021 169 Q CA -0.713 55.261 55.803 0.284 0.000 0.802 169 Q CB 1.836 30.792 28.738 0.364 0.000 1.282 169 Q HN 0.742 nan 8.270 nan 0.000 0.431 170 W N 3.695 124.954 121.300 -0.069 0.000 2.529 170 W HA 0.508 5.115 4.660 -0.088 0.000 0.321 170 W C -1.465 174.949 176.519 -0.175 0.000 1.047 170 W CA -0.645 56.507 57.345 -0.322 0.000 1.216 170 W CB 2.200 31.309 29.460 -0.585 0.000 1.357 170 W HN 0.625 nan 8.180 nan 0.000 0.489 171 S N 7.482 122.678 115.700 -0.840 0.000 2.423 171 S HA 0.265 4.683 4.470 -0.086 0.000 0.317 171 S C -1.012 173.066 174.600 -0.870 0.000 1.065 171 S CA -1.610 56.207 58.200 -0.638 0.000 1.111 171 S CB 1.164 64.094 63.200 -0.450 0.000 0.968 171 S HN 0.412 nan 8.310 nan 0.000 0.474 172 P HA -0.032 nan 4.420 nan 0.000 0.237 172 P C 1.015 178.223 177.300 -0.153 0.000 1.178 172 P CA 0.333 63.328 63.100 -0.175 0.000 0.766 172 P CB 0.185 31.927 31.700 0.070 0.000 0.876 173 M N -0.060 119.389 119.600 -0.252 0.000 2.276 173 M HA 0.021 4.450 4.480 -0.086 0.000 0.262 173 M C 1.800 178.078 176.300 -0.037 0.000 1.098 173 M CA 1.869 57.062 55.300 -0.178 0.000 1.167 173 M CB -1.144 31.305 32.600 -0.251 0.000 1.337 173 M HN -0.086 nan 8.290 nan 0.000 0.446 174 H N -0.167 118.773 119.070 -0.217 0.000 2.539 174 H HA 0.225 4.731 4.556 -0.084 0.000 0.267 174 H C -0.477 174.695 175.328 -0.261 0.000 0.982 174 H CA -0.388 55.542 56.048 -0.198 0.000 1.146 174 H CB 0.034 29.688 29.762 -0.181 0.000 1.382 174 H HN 0.221 nan 8.280 nan 0.000 0.577 175 K N 2.292 122.511 120.400 -0.302 0.000 5.617 175 K HA -0.236 4.033 4.320 -0.086 0.000 0.401 175 K C -0.683 175.364 176.600 -0.922 0.000 0.978 175 K CA 0.651 56.589 56.287 -0.581 0.000 1.200 175 K CB -0.652 31.908 32.500 0.100 0.000 1.863 175 K HN 0.583 nan 8.250 nan 0.000 0.382 176 K N -0.084 119.333 120.400 -1.638 0.000 2.672 176 K HA 0.377 4.645 4.320 -0.086 0.000 0.295 176 K C -1.347 174.751 176.600 -0.836 0.000 1.042 176 K CA -1.222 54.520 56.287 -0.909 0.000 0.869 176 K CB 0.740 33.079 32.500 -0.268 0.000 1.541 176 K HN 0.089 nan 8.250 nan 0.000 0.396 177 W N 1.026 122.329 121.300 0.004 0.000 2.316 177 W HA 0.433 5.040 4.660 -0.089 0.000 0.321 177 W C -0.152 176.410 176.519 0.073 0.000 1.203 177 W CA -0.729 56.699 57.345 0.138 0.000 1.214 177 W CB 1.501 31.084 29.460 0.205 0.000 1.169 177 W HN 0.132 nan 8.180 nan 0.000 0.561 178 V N 5.273 125.394 119.914 0.346 0.000 2.334 178 V HA 0.219 4.288 4.120 -0.086 0.000 0.267 178 V C 0.132 176.460 176.094 0.390 0.000 1.040 178 V CA -0.996 61.475 62.300 0.286 0.000 0.866 178 V CB -0.199 31.779 31.823 0.259 0.000 1.019 178 V HN 0.420 nan 8.190 nan 0.000 0.468 179 K N 5.295 125.868 120.400 0.288 0.000 2.270 179 K HA 0.881 5.149 4.320 -0.086 0.000 0.255 179 K C -1.389 175.329 176.600 0.196 0.000 0.936 179 K CA -0.697 55.747 56.287 0.261 0.000 0.809 179 K CB 2.889 35.503 32.500 0.189 0.000 1.131 179 K HN 0.399 nan 8.250 nan 0.000 0.427 184 S N 1.206 116.908 115.700 0.005 0.000 2.423 184 S HA 0.183 4.602 4.470 -0.086 0.000 0.231 184 S C 2.544 177.136 174.600 -0.013 0.000 1.014 184 S CA 1.799 59.998 58.200 -0.000 0.000 0.965 184 S CB -0.157 63.048 63.200 0.008 0.000 0.785 184 S HN 0.828 nan 8.310 nan 0.000 0.495 185 A N 1.480 124.292 122.820 -0.014 0.000 1.873 185 A HA -0.066 4.202 4.320 -0.086 0.000 0.215 185 A C 1.982 179.542 177.584 -0.041 0.000 1.186 185 A CA 1.408 53.423 52.037 -0.037 0.000 0.616 185 A CB -0.559 18.420 19.000 -0.035 0.000 0.823 185 A HN 0.354 nan 8.150 nan 0.000 0.442 186 E N 0.129 120.314 120.200 -0.025 0.000 2.110 186 E HA -0.109 4.189 4.350 -0.086 0.000 0.193 186 E C 1.732 178.321 176.600 -0.019 0.000 0.988 186 E CA 1.085 57.474 56.400 -0.019 0.000 0.804 186 E CB -0.353 29.344 29.700 -0.005 0.000 0.745 186 E HN 0.718 nan 8.360 nan 0.000 0.458 187 I N 0.774 121.333 120.570 -0.018 0.000 2.353 187 I HA -0.200 3.918 4.170 -0.086 0.000 0.248 187 I C 1.415 177.516 176.117 -0.028 0.000 1.119 187 I CA 0.859 62.149 61.300 -0.017 0.000 1.417 187 I CB -0.134 37.859 38.000 -0.012 0.000 1.078 187 I HN 0.016 nan 8.210 nan 0.000 0.421 188 D N 0.273 120.650 120.400 -0.039 0.000 2.117 188 D HA -0.191 4.397 4.640 -0.086 0.000 0.198 188 D C 2.196 178.453 176.300 -0.073 0.000 0.982 188 D CA 1.126 55.094 54.000 -0.053 0.000 0.828 188 D CB -0.543 40.220 40.800 -0.061 0.000 0.967 188 D HN 0.355 nan 8.370 nan 0.000 0.464 189 C N 0.456 119.706 119.300 -0.084 0.000 2.442 189 C HA -0.139 4.270 4.460 -0.086 0.000 0.279 189 C C 2.676 177.620 174.990 -0.077 0.000 1.237 189 C CA 0.974 59.926 59.018 -0.111 0.000 1.722 189 C CB -0.967 26.702 27.740 -0.117 0.000 2.056 189 C HN 0.240 nan 8.230 nan 0.000 0.469 190 M N 1.019 120.596 119.600 -0.039 0.000 2.149 190 M HA -0.106 4.323 4.480 -0.086 0.000 0.261 190 M C 2.016 178.312 176.300 -0.008 0.000 1.064 190 M CA 2.321 57.620 55.300 -0.003 0.000 1.102 190 M CB -1.033 31.578 32.600 0.017 0.000 1.369 190 M HN 0.458 nan 8.290 nan 0.000 0.408 191 T N 0.194 114.734 114.554 -0.023 0.000 2.759 191 T HA -0.160 4.139 4.350 -0.086 0.000 0.269 191 T C 1.868 176.553 174.700 -0.025 0.000 1.042 191 T CA 1.603 63.690 62.100 -0.022 0.000 1.140 191 T CB -0.143 68.709 68.868 -0.027 0.000 0.864 191 T HN 0.456 nan 8.240 nan 0.000 0.455 192 K N 0.254 120.628 120.400 -0.044 0.000 2.116 192 K HA 0.169 4.438 4.320 -0.086 0.000 0.203 192 K C 2.261 178.835 176.600 -0.043 0.000 1.052 192 K CA 0.691 56.948 56.287 -0.050 0.000 0.952 192 K CB -0.165 32.282 32.500 -0.087 0.000 0.729 192 K HN 0.311 nan 8.250 nan 0.000 0.446 193 I N 1.255 121.793 120.570 -0.054 0.000 2.226 193 I HA -0.305 3.813 4.170 -0.086 0.000 0.245 193 I C 2.114 178.234 176.117 0.004 0.000 1.100 193 I CA 1.378 62.643 61.300 -0.058 0.000 1.374 193 I CB -0.174 37.788 38.000 -0.063 0.000 1.057 193 I HN 0.130 nan 8.210 nan 0.000 0.413 194 L N -0.029 121.211 121.223 0.029 0.000 2.127 194 L HA -0.069 4.220 4.340 -0.086 0.000 0.203 194 L C 2.153 179.026 176.870 0.005 0.000 1.080 194 L CA 1.103 55.964 54.840 0.034 0.000 0.768 194 L CB -0.359 41.718 42.059 0.030 0.000 0.924 194 L HN 0.133 nan 8.230 nan 0.000 0.444 195 K N 0.035 120.437 120.400 0.003 0.000 2.367 195 K HA 0.263 4.532 4.320 -0.086 0.000 0.194 195 K C 0.784 177.412 176.600 0.046 0.000 1.027 195 K CA 0.481 56.772 56.287 0.006 0.000 1.075 195 K CB 0.708 33.212 32.500 0.006 0.000 0.845 195 K HN 0.319 nan 8.250 nan 0.000 0.529 196 G N 2.083 110.911 108.800 0.047 0.000 2.698 196 G HA2 -0.207 3.701 3.960 -0.086 0.000 0.225 196 G HA3 -0.207 3.701 3.960 -0.086 0.000 0.225 196 G C -1.414 173.528 174.900 0.070 0.000 1.345 196 G CA -0.352 44.809 45.100 0.102 0.000 0.871 196 G HN 0.218 nan 8.290 nan 0.000 0.540 197 D N -0.804 119.644 120.400 0.079 0.000 2.445 197 D HA 0.301 4.890 4.640 -0.086 0.000 0.236 197 D C 1.007 177.230 176.300 -0.128 0.000 1.315 197 D CA -0.196 53.785 54.000 -0.032 0.000 0.924 197 D CB 0.829 41.596 40.800 -0.056 0.000 1.447 197 D HN 0.626 nan 8.370 nan 0.000 0.532 198 K N 2.265 122.502 120.400 -0.273 0.000 2.089 198 K HA -0.245 4.024 4.320 -0.086 0.000 0.210 198 K C 1.784 178.042 176.600 -0.570 0.000 1.048 198 K CA 2.002 57.821 56.287 -0.781 0.000 0.926 198 K CB 0.208 32.148 32.500 -0.934 0.000 0.714 198 K HN 0.349 nan 8.250 nan 0.000 0.448 199 K N -0.747 119.440 120.400 -0.354 0.000 2.209 199 K HA -0.135 4.134 4.320 -0.086 0.000 0.204 199 K C 0.625 177.055 176.600 -0.283 0.000 1.048 199 K CA 1.826 57.946 56.287 -0.278 0.000 0.940 199 K CB 0.137 32.516 32.500 -0.202 0.000 0.729 199 K HN 0.089 nan 8.250 nan 0.000 0.451 200 D N 0.172 120.401 120.400 -0.284 0.000 2.395 200 D HA 0.062 4.651 4.640 -0.086 0.000 0.213 200 D C -0.403 175.712 176.300 -0.309 0.000 1.110 200 D CA -0.044 53.722 54.000 -0.391 0.000 0.835 200 D CB 0.287 40.853 40.800 -0.389 0.000 0.965 200 D HN 0.170 nan 8.370 nan 0.000 0.505 201 N N -0.492 118.106 118.700 -0.171 0.000 2.829 201 N HA -0.151 4.537 4.740 -0.086 0.000 0.250 201 N C -0.824 174.935 175.510 0.416 0.000 1.090 201 N CA 0.287 53.396 53.050 0.099 0.000 0.781 201 N CB -1.271 37.322 38.487 0.176 0.000 1.124 201 N HN 0.020 nan 8.380 nan 0.000 0.559 202 V N 0.252 120.334 119.914 0.280 0.000 2.461 202 V HA 0.694 4.763 4.120 -0.086 0.000 0.275 202 V C 0.967 177.331 176.094 0.450 0.000 1.047 202 V CA -0.015 62.492 62.300 0.345 0.000 0.955 202 V CB 1.241 33.172 31.823 0.181 0.000 0.988 202 V HN 0.339 nan 8.190 nan 0.000 0.471 203 A N 3.944 126.964 122.820 0.335 0.000 2.299 203 A HA 0.743 5.012 4.320 -0.086 0.000 0.332 203 A C 0.346 177.948 177.584 0.030 0.000 1.131 203 A CA -0.409 51.726 52.037 0.164 0.000 0.844 203 A CB 1.302 20.204 19.000 -0.163 0.000 1.251 203 A HN 0.795 nan 8.150 nan 0.000 0.486 204 S N -0.781 114.870 115.700 -0.082 0.000 2.573 204 S HA 0.133 4.551 4.470 -0.086 0.000 0.277 204 S C 1.236 175.770 174.600 -0.110 0.000 1.346 204 S CA 0.065 58.205 58.200 -0.099 0.000 1.034 204 S CB 0.484 63.579 63.200 -0.175 0.000 0.879 204 S HN 1.776 nan 8.310 nan 0.000 0.528 205 V N 2.158 122.035 119.914 -0.062 0.000 3.380 205 V HA 0.194 4.262 4.120 -0.086 0.000 0.268 205 V C 1.520 177.574 176.094 -0.068 0.000 1.168 205 V CA 1.199 63.477 62.300 -0.038 0.000 1.156 205 V CB -0.831 31.003 31.823 0.018 0.000 0.785 205 V HN 0.826 nan 8.190 nan 0.000 0.487 206 K N 0.715 121.046 120.400 -0.116 0.000 2.404 206 K HA 0.289 4.558 4.320 -0.086 0.000 0.194 206 K C 0.433 176.919 176.600 -0.190 0.000 1.023 206 K CA 0.633 56.840 56.287 -0.132 0.000 1.094 206 K CB 0.862 33.280 32.500 -0.137 0.000 0.841 206 K HN 0.681 nan 8.250 nan 0.000 0.523 207 V N -1.488 118.280 119.914 -0.243 0.000 3.155 207 V HA 0.440 4.508 4.120 -0.086 0.000 0.313 207 V C -0.511 175.491 176.094 -0.153 0.000 1.162 207 V CA -1.630 60.501 62.300 -0.282 0.000 1.048 207 V CB 1.557 32.982 31.823 -0.663 0.000 1.092 207 V HN 0.159 nan 8.190 nan 0.000 0.447 208 R N 0.789 121.246 120.500 -0.072 0.000 2.623 208 R HA 0.268 4.556 4.340 -0.086 0.000 0.271 208 R C 0.902 177.148 176.300 -0.090 0.000 1.043 208 R CA 0.441 56.520 56.100 -0.033 0.000 1.083 208 R CB 0.328 30.637 30.300 0.015 0.000 0.974 208 R HN 0.775 nan 8.270 nan 0.000 0.436 209 S N 1.521 117.159 115.700 -0.103 0.000 2.393 209 S HA -0.244 4.175 4.470 -0.086 0.000 0.235 209 S C 0.981 175.125 174.600 -0.760 0.000 1.061 209 S CA 2.179 60.240 58.200 -0.233 0.000 1.129 209 S CB -0.450 62.739 63.200 -0.019 0.000 1.011 209 S HN 0.939 nan 8.310 nan 0.000 0.436 210 D N 0.589 120.604 120.400 -0.640 0.000 2.413 210 D HA 0.072 4.660 4.640 -0.086 0.000 0.237 210 D C 0.974 177.125 176.300 -0.249 0.000 1.171 210 D CA -0.323 53.250 54.000 -0.712 0.000 0.839 210 D CB -0.769 39.921 40.800 -0.183 0.000 0.950 210 D HN 0.333 nan 8.370 nan 0.000 0.499 211 F N 0.446 120.155 119.950 -0.401 0.000 2.087 211 F HA -0.196 4.279 4.527 -0.087 0.000 0.299 211 F C 1.404 177.006 175.800 -0.330 0.000 1.100 211 F CA 1.760 59.521 58.000 -0.399 0.000 1.226 211 F CB -0.299 38.339 39.000 -0.604 0.000 0.983 211 F HN 0.029 nan 8.300 nan 0.000 0.479 212 W N -1.534 119.760 121.300 -0.010 0.000 2.425 212 W HA -0.153 4.455 4.660 -0.087 0.000 0.277 212 W C 2.222 178.706 176.519 -0.058 0.000 1.231 212 W CA 0.551 57.871 57.345 -0.042 0.000 1.248 212 W CB -0.530 28.971 29.460 0.067 0.000 1.117 212 W HN 0.110 nan 8.180 nan 0.000 0.568 213 F N 0.648 120.623 119.950 0.040 0.000 2.335 213 F HA -0.042 4.435 4.527 -0.083 0.000 0.296 213 F C 2.352 178.142 175.800 -0.016 0.000 1.091 213 F CA 1.722 59.745 58.000 0.038 0.000 1.399 213 F CB -0.297 38.742 39.000 0.065 0.000 1.067 213 F HN -0.217 nan 8.300 nan 0.000 0.520 214 T N -1.431 113.072 114.554 -0.086 0.000 3.084 214 T HA 0.219 4.518 4.350 -0.086 0.000 0.270 214 T C 0.645 175.158 174.700 -0.312 0.000 1.008 214 T CA -0.696 61.298 62.100 -0.177 0.000 0.900 214 T CB -0.440 68.425 68.868 -0.004 0.000 1.084 214 T HN 0.263 nan 8.240 nan 0.000 0.538 215 R N 0.754 120.940 120.500 -0.523 0.000 2.784 215 R HA 0.534 4.823 4.340 -0.086 0.000 0.266 215 R C -0.677 175.402 176.300 -0.368 0.000 1.044 215 R CA -0.634 55.033 56.100 -0.722 0.000 1.151 215 R CB 0.219 29.811 30.300 -1.179 0.000 1.037 215 R HN 0.043 nan 8.270 nan 0.000 0.478 216 V N 1.426 121.165 119.914 -0.291 0.000 2.732 216 V HA 0.069 4.137 4.120 -0.086 0.000 0.310 216 V C 1.121 177.154 176.094 -0.101 0.000 1.053 216 V CA -0.674 61.536 62.300 -0.150 0.000 0.957 216 V CB 1.753 33.516 31.823 -0.099 0.000 1.018 216 V HN 0.871 nan 8.190 nan 0.000 0.452 217 E N 2.816 122.979 120.200 -0.061 0.000 2.265 217 E HA -0.102 4.197 4.350 -0.086 0.000 0.196 217 E C 1.931 178.527 176.600 -0.006 0.000 0.996 217 E CA 1.219 57.605 56.400 -0.025 0.000 0.832 217 E CB -0.084 29.606 29.700 -0.018 0.000 0.756 217 E HN 0.910 nan 8.360 nan 0.000 0.491 218 G N 0.770 109.562 108.800 -0.014 0.000 3.124 218 G HA2 -0.052 3.857 3.960 -0.086 0.000 0.212 218 G HA3 -0.052 3.857 3.960 -0.086 0.000 0.212 218 G C 0.291 175.201 174.900 0.016 0.000 1.181 218 G CA -0.165 44.935 45.100 -0.000 0.000 0.803 218 G HN 0.054 nan 8.290 nan 0.000 0.529 219 E N 0.296 120.513 120.200 0.028 0.000 2.171 219 E HA 0.509 4.808 4.350 -0.086 0.000 0.271 219 E C -0.416 176.292 176.600 0.182 0.000 0.916 219 E CA -0.651 55.808 56.400 0.098 0.000 0.774 219 E CB 1.771 31.518 29.700 0.079 0.000 1.128 219 E HN -0.027 nan 8.360 nan 0.000 0.403 220 R N 1.140 121.725 120.500 0.143 0.000 2.725 220 R HA 0.366 4.654 4.340 -0.086 0.000 0.277 220 R C -0.953 175.283 176.300 -0.107 0.000 0.987 220 R CA -0.690 55.453 56.100 0.073 0.000 0.901 220 R CB 2.371 32.694 30.300 0.037 0.000 1.207 220 R HN 0.458 nan 8.270 nan 0.000 0.463 221 T N 4.275 118.684 114.554 -0.243 0.000 2.814 221 T HA 0.236 4.535 4.350 -0.086 0.000 0.297 221 T C -2.146 172.430 174.700 -0.207 0.000 0.956 221 T CA -0.979 60.875 62.100 -0.411 0.000 1.123 221 T CB 0.781 69.380 68.868 -0.448 0.000 0.902 221 T HN 0.265 nan 8.240 nan 0.000 0.528 222 P HA 0.198 nan 4.420 nan 0.000 0.271 222 P C -0.227 177.012 177.300 -0.101 0.000 1.216 222 P CA -0.534 62.495 63.100 -0.118 0.000 0.771 222 P CB 0.351 31.985 31.700 -0.111 0.000 0.864 223 S N 2.185 117.845 115.700 -0.066 0.000 2.592 223 S HA 0.455 4.874 4.470 -0.086 0.000 0.271 223 S C 0.056 174.628 174.600 -0.047 0.000 1.326 223 S CA -0.748 57.422 58.200 -0.049 0.000 1.024 223 S CB 0.384 63.565 63.200 -0.032 0.000 0.921 223 S HN 0.445 nan 8.310 nan 0.000 0.527 224 M N 3.177 122.753 119.600 -0.040 0.000 2.101 224 M HA 0.320 4.749 4.480 -0.086 0.000 0.340 224 M C -0.223 176.060 176.300 -0.027 0.000 1.057 224 M CA -0.650 54.629 55.300 -0.035 0.000 0.984 224 M CB 1.044 33.624 32.600 -0.033 0.000 1.560 224 M HN 0.765 nan 8.290 nan 0.000 0.435 225 K N 3.514 123.898 120.400 -0.027 0.000 2.350 225 K HA 0.173 4.442 4.320 -0.086 0.000 0.279 225 K C -0.088 176.500 176.600 -0.021 0.000 1.027 225 K CA -0.034 56.239 56.287 -0.022 0.000 0.969 225 K CB 0.326 32.813 32.500 -0.023 0.000 0.954 225 K HN 0.810 nan 8.250 nan 0.000 0.474 226 T N 1.721 116.265 114.554 -0.017 0.000 2.759 226 T HA -0.208 4.091 4.350 -0.086 0.000 0.269 226 T C 1.930 176.620 174.700 -0.016 0.000 1.042 226 T CA 2.183 64.274 62.100 -0.015 0.000 1.140 226 T CB -0.311 68.550 68.868 -0.013 0.000 0.864 226 T HN 0.843 nan 8.240 nan 0.000 0.455 227 S N 1.225 116.915 115.700 -0.017 0.000 2.419 227 S HA -0.014 4.405 4.470 -0.086 0.000 0.233 227 S C 2.025 176.612 174.600 -0.021 0.000 1.016 227 S CA 0.705 58.895 58.200 -0.017 0.000 0.974 227 S CB -0.683 62.507 63.200 -0.017 0.000 0.786 227 S HN 0.511 nan 8.310 nan 0.000 0.492 228 I N 1.141 121.696 120.570 -0.025 0.000 2.277 228 I HA -0.089 4.029 4.170 -0.086 0.000 0.243 228 I C 2.435 178.534 176.117 -0.030 0.000 1.094 228 I CA 0.756 62.037 61.300 -0.032 0.000 1.393 228 I CB -0.510 37.468 38.000 -0.036 0.000 1.078 228 I HN 0.186 nan 8.210 nan 0.000 0.417 229 V N 1.178 121.077 119.914 -0.024 0.000 2.252 229 V HA -0.326 3.743 4.120 -0.086 0.000 0.249 229 V C 2.386 178.472 176.094 -0.013 0.000 1.056 229 V CA 2.110 64.400 62.300 -0.017 0.000 1.022 229 V CB -0.808 31.007 31.823 -0.013 0.000 0.641 229 V HN 0.462 nan 8.190 nan 0.000 0.445 230 E N 0.248 120.440 120.200 -0.014 0.000 2.077 230 E HA -0.180 4.118 4.350 -0.086 0.000 0.193 230 E C 2.347 178.940 176.600 -0.011 0.000 0.989 230 E CA 1.262 57.656 56.400 -0.010 0.000 0.800 230 E CB -0.364 29.330 29.700 -0.010 0.000 0.746 230 E HN 0.610 nan 8.360 nan 0.000 0.452 231 A N 1.319 124.128 122.820 -0.017 0.000 1.933 231 A HA -0.170 4.099 4.320 -0.086 0.000 0.218 231 A C 2.172 179.744 177.584 -0.021 0.000 1.175 231 A CA 1.142 53.167 52.037 -0.020 0.000 0.628 231 A CB -0.541 18.443 19.000 -0.026 0.000 0.814 231 A HN 0.136 nan 8.150 nan 0.000 0.444 232 I N -0.573 119.980 120.570 -0.028 0.000 2.406 232 I HA -0.162 3.956 4.170 -0.086 0.000 0.249 232 I C 2.933 179.053 176.117 0.005 0.000 1.122 232 I CA 0.774 62.055 61.300 -0.032 0.000 1.431 232 I CB -0.385 37.568 38.000 -0.078 0.000 1.087 232 I HN 0.322 nan 8.210 nan 0.000 0.424 233 A N 1.442 124.267 122.820 0.008 0.000 1.917 233 A HA -0.241 4.028 4.320 -0.086 0.000 0.219 233 A C 2.057 179.651 177.584 0.017 0.000 1.182 233 A CA 2.128 54.176 52.037 0.018 0.000 0.633 233 A CB -0.700 18.304 19.000 0.006 0.000 0.819 233 A HN 0.424 nan 8.150 nan 0.000 0.448 234 N N -0.289 118.416 118.700 0.009 0.000 2.270 234 N HA -0.044 4.645 4.740 -0.086 0.000 0.181 234 N C -0.246 175.271 175.510 0.013 0.000 1.016 234 N CA 1.392 54.447 53.050 0.008 0.000 0.870 234 N CB -0.063 38.425 38.487 0.002 0.000 0.979 234 N HN 0.573 nan 8.380 nan 0.000 0.431 235 D N -0.898 119.510 120.400 0.012 0.000 2.354 235 D HA 0.216 4.805 4.640 -0.086 0.000 0.230 235 D C 0.229 176.539 176.300 0.018 0.000 1.361 235 D CA -0.336 53.674 54.000 0.017 0.000 0.992 235 D CB 0.766 41.570 40.800 0.007 0.000 1.409 235 D HN -0.210 nan 8.370 nan 0.000 0.573 236 R N 1.567 122.097 120.500 0.049 0.000 2.189 236 R HA -0.040 4.249 4.340 -0.086 0.000 0.223 236 R C 0.995 177.325 176.300 0.049 0.000 1.092 236 R CA 0.927 57.072 56.100 0.075 0.000 0.989 236 R CB 0.296 30.698 30.300 0.169 0.000 0.876 236 R HN 0.534 nan 8.270 nan 0.000 0.457 237 E N 0.234 120.460 120.200 0.042 0.000 2.409 237 E HA -0.139 4.160 4.350 -0.086 0.000 0.198 237 E C 1.521 178.102 176.600 -0.032 0.000 1.024 237 E CA 0.387 56.801 56.400 0.024 0.000 0.861 237 E CB 0.173 29.885 29.700 0.020 0.000 0.788 237 E HN 0.193 nan 8.360 nan 0.000 0.521 238 Q N -0.250 119.522 119.800 -0.045 0.000 2.435 238 Q HA 0.025 4.313 4.340 -0.086 0.000 0.207 238 Q C 1.907 177.837 176.000 -0.117 0.000 0.956 238 Q CA 0.670 56.430 55.803 -0.070 0.000 0.917 238 Q CB 0.042 28.746 28.738 -0.057 0.000 0.997 238 Q HN 0.283 nan 8.270 nan 0.000 0.497 239 A N 0.849 123.574 122.820 -0.158 0.000 1.969 239 A HA -0.162 4.107 4.320 -0.086 0.000 0.218 239 A C 1.928 179.410 177.584 -0.170 0.000 1.169 239 A CA 1.210 53.098 52.037 -0.248 0.000 0.635 239 A CB -0.166 18.480 19.000 -0.590 0.000 0.810 239 A HN 0.230 nan 8.150 nan 0.000 0.445 240 K N -0.585 119.672 120.400 -0.238 0.000 2.439 240 K HA 0.001 4.270 4.320 -0.086 0.000 0.197 240 K C 1.520 177.974 176.600 -0.242 0.000 1.041 240 K CA 1.199 57.248 56.287 -0.397 0.000 0.970 240 K CB 0.060 32.361 32.500 -0.331 0.000 0.773 240 K HN 0.554 nan 8.250 nan 0.000 0.479 241 V N -3.295 116.525 119.914 -0.156 0.000 3.371 241 V HA 0.126 4.195 4.120 -0.086 0.000 0.246 241 V C 1.268 177.309 176.094 -0.089 0.000 1.303 241 V CA 0.080 62.314 62.300 -0.110 0.000 1.156 241 V CB -0.080 31.692 31.823 -0.084 0.000 0.929 241 V HN 0.070 nan 8.190 nan 0.000 0.459 242 L N 0.735 121.904 121.223 -0.090 0.000 2.509 242 L HA 0.384 4.672 4.340 -0.086 0.000 0.222 242 L C 0.569 177.400 176.870 -0.064 0.000 1.123 242 L CA 0.489 55.286 54.840 -0.071 0.000 0.856 242 L CB 0.114 42.130 42.059 -0.071 0.000 0.985 242 L HN 0.254 nan 8.230 nan 0.000 0.456 243 L N -0.184 120.998 121.223 -0.068 0.000 2.325 243 L HA 0.354 4.643 4.340 -0.086 0.000 0.278 243 L C 0.584 177.443 176.870 -0.019 0.000 1.023 243 L CA -0.595 54.226 54.840 -0.031 0.000 0.811 243 L CB 1.829 43.888 42.059 -0.001 0.000 1.249 243 L HN 0.043 nan 8.230 nan 0.000 0.431 244 T N -2.754 111.800 114.554 -0.000 0.000 2.828 244 T HA 0.058 4.356 4.350 -0.086 0.000 0.290 244 T C 0.938 175.664 174.700 0.044 0.000 1.019 244 T CA -0.423 61.678 62.100 0.002 0.000 1.031 244 T CB 1.318 70.185 68.868 -0.002 0.000 1.001 244 T HN 0.762 nan 8.240 nan 0.000 0.531 245 E N 0.159 120.381 120.200 0.036 0.000 2.130 245 E HA -0.204 4.094 4.350 -0.086 0.000 0.196 245 E C 2.176 178.853 176.600 0.128 0.000 0.998 245 E CA 1.439 57.889 56.400 0.083 0.000 0.806 245 E CB -0.277 29.453 29.700 0.050 0.000 0.738 245 E HN 0.738 nan 8.360 nan 0.000 0.459 246 S N 0.060 115.806 115.700 0.076 0.000 2.356 246 S HA -0.200 4.219 4.470 -0.086 0.000 0.223 246 S C 1.751 176.392 174.600 0.067 0.000 1.032 246 S CA 1.581 59.817 58.200 0.061 0.000 1.005 246 S CB -0.175 63.043 63.200 0.029 0.000 0.867 246 S HN 0.302 nan 8.310 nan 0.000 0.449 247 E N -0.865 119.375 120.200 0.066 0.000 2.110 247 E HA -0.145 4.154 4.350 -0.086 0.000 0.193 247 E C 1.824 178.495 176.600 0.119 0.000 0.988 247 E CA 1.379 57.816 56.400 0.061 0.000 0.804 247 E CB -0.276 29.445 29.700 0.035 0.000 0.745 247 E HN 0.746 nan 8.360 nan 0.000 0.458 248 Y N 1.840 122.155 120.300 0.025 0.000 2.200 248 Y HA -0.180 4.320 4.550 -0.084 0.000 0.290 248 Y C 1.830 177.811 175.900 0.137 0.000 1.137 248 Y CA 1.364 59.504 58.100 0.067 0.000 1.163 248 Y CB -0.018 38.449 38.460 0.013 0.000 0.988 248 Y HN -0.014 nan 8.280 nan 0.000 0.518 249 N N 0.144 118.891 118.700 0.077 0.000 2.120 249 N HA -0.146 4.543 4.740 -0.086 0.000 0.188 249 N C 1.849 177.332 175.510 -0.044 0.000 1.024 249 N CA 1.145 54.191 53.050 -0.006 0.000 0.852 249 N CB -0.267 38.257 38.487 0.061 0.000 1.003 249 N HN 0.293 nan 8.380 nan 0.000 0.424 250 R N 0.301 120.801 120.500 0.000 0.000 2.096 250 R HA -0.112 4.177 4.340 -0.086 0.000 0.235 250 R C 2.045 178.327 176.300 -0.030 0.000 1.127 250 R CA 0.654 56.751 56.100 -0.005 0.000 0.968 250 R CB -1.089 29.213 30.300 0.005 0.000 0.861 250 R HN 0.432 nan 8.270 nan 0.000 0.440 251 Y N 2.296 122.495 120.300 -0.168 0.000 2.070 251 Y HA -0.244 4.258 4.550 -0.081 0.000 0.280 251 Y C 1.932 177.661 175.900 -0.285 0.000 1.148 251 Y CA 1.744 59.717 58.100 -0.212 0.000 1.125 251 Y CB -0.251 38.077 38.460 -0.219 0.000 0.975 251 Y HN -0.098 nan 8.280 nan 0.000 0.492 252 K N 0.143 120.248 120.400 -0.492 0.000 2.211 252 K HA -0.192 4.076 4.320 -0.086 0.000 0.204 252 K C 1.841 178.210 176.600 -0.385 0.000 1.047 252 K CA 1.854 57.811 56.287 -0.550 0.000 0.935 252 K CB -0.197 32.074 32.500 -0.382 0.000 0.728 252 K HN 0.567 nan 8.250 nan 0.000 0.452 253 E N 0.590 120.648 120.200 -0.237 0.000 2.107 253 E HA -0.092 4.207 4.350 -0.086 0.000 0.191 253 E C 1.637 178.116 176.600 -0.202 0.000 0.982 253 E CA 0.680 56.996 56.400 -0.140 0.000 0.809 253 E CB 0.012 29.700 29.700 -0.019 0.000 0.756 253 E HN 0.231 nan 8.360 nan 0.000 0.459 254 N N 0.731 119.291 118.700 -0.232 0.000 2.331 254 N HA -0.054 4.635 4.740 -0.086 0.000 0.180 254 N C 1.745 177.036 175.510 -0.365 0.000 1.019 254 N CA 0.552 53.467 53.050 -0.226 0.000 0.881 254 N CB -0.061 38.337 38.487 -0.148 0.000 0.972 254 N HN 0.127 nan 8.380 nan 0.000 0.435 255 L N 0.016 120.895 121.223 -0.574 0.000 2.013 255 L HA -0.177 4.111 4.340 -0.086 0.000 0.212 255 L C 1.975 178.535 176.870 -0.517 0.000 1.073 255 L CA 1.067 55.447 54.840 -0.767 0.000 0.753 255 L CB -0.640 40.576 42.059 -1.405 0.000 0.890 255 L HN 0.016 nan 8.230 nan 0.000 0.432 256 V N -0.109 119.546 119.914 -0.432 0.000 2.490 256 V HA -0.251 3.818 4.120 -0.086 0.000 0.250 256 V C 2.295 178.180 176.094 -0.349 0.000 1.061 256 V CA 1.428 63.535 62.300 -0.321 0.000 1.064 256 V CB -0.436 31.046 31.823 -0.567 0.000 0.670 256 V HN 0.371 nan 8.190 nan 0.000 0.461 257 L N -0.953 120.051 121.223 -0.365 0.000 2.179 257 L HA -0.025 4.264 4.340 -0.086 0.000 0.208 257 L C 2.206 178.933 176.870 -0.238 0.000 1.096 257 L CA 0.934 55.544 54.840 -0.384 0.000 0.779 257 L CB -0.277 41.620 42.059 -0.270 0.000 0.922 257 L HN 0.269 nan 8.230 nan 0.000 0.443 258 I N -1.564 118.879 120.570 -0.210 0.000 2.899 258 I HA 0.044 4.163 4.170 -0.086 0.000 0.257 258 I C 0.847 176.797 176.117 -0.279 0.000 1.115 258 I CA 0.402 61.573 61.300 -0.214 0.000 1.451 258 I CB -0.425 37.453 38.000 -0.204 0.000 1.251 258 I HN 0.059 nan 8.210 nan 0.000 0.456 259 D N 1.657 121.934 120.400 -0.204 0.000 2.339 259 D HA 0.013 4.601 4.640 -0.086 0.000 0.256 259 D C 0.896 177.258 176.300 0.103 0.000 1.214 259 D CA -0.103 53.834 54.000 -0.104 0.000 0.877 259 D CB 0.985 41.795 40.800 0.016 0.000 1.111 259 D HN -0.117 nan 8.370 nan 0.000 0.478 260 F N 1.747 121.764 119.950 0.111 0.000 2.216 260 F HA -0.124 4.355 4.527 -0.080 0.000 0.300 260 F C 2.056 177.920 175.800 0.106 0.000 1.085 260 F CA 0.523 58.596 58.000 0.123 0.000 1.326 260 F CB -0.374 38.715 39.000 0.149 0.000 1.027 260 F HN 0.390 nan 8.300 nan 0.000 0.497 261 D N -1.560 118.998 120.400 0.264 0.000 2.378 261 D HA -0.154 4.435 4.640 -0.086 0.000 0.222 261 D C 1.119 177.322 176.300 -0.161 0.000 0.980 261 D CA 0.910 54.951 54.000 0.069 0.000 0.907 261 D CB -0.280 40.532 40.800 0.021 0.000 0.899 261 D HN 0.339 nan 8.370 nan 0.000 0.527 262 Y N 0.255 120.572 120.300 0.028 0.000 2.571 262 Y HA 0.272 4.777 4.550 -0.075 0.000 0.275 262 Y C 0.861 176.748 175.900 -0.023 0.000 1.179 262 Y CA -0.396 57.685 58.100 -0.031 0.000 1.242 262 Y CB 0.118 38.517 38.460 -0.102 0.000 1.126 262 Y HN -0.178 nan 8.280 nan 0.000 0.524 263 I N 3.087 123.706 120.570 0.083 0.000 2.533 263 I HA 0.091 4.210 4.170 -0.086 0.000 0.284 263 I C -2.023 173.988 176.117 -0.177 0.000 1.109 263 I CA -1.868 59.417 61.300 -0.025 0.000 1.412 263 I CB 0.613 38.608 38.000 -0.009 0.000 1.396 263 I HN -0.057 nan 8.210 nan 0.000 0.543 264 P HA 0.017 nan 4.420 nan 0.000 0.266 264 P C 0.027 177.206 177.300 -0.201 0.000 1.195 264 P CA -0.111 62.861 63.100 -0.214 0.000 0.768 264 P CB 0.554 32.129 31.700 -0.207 0.000 0.838 265 D N 1.428 121.760 120.400 -0.113 0.000 2.158 265 D HA -0.197 4.392 4.640 -0.086 0.000 0.197 265 D C 1.617 177.866 176.300 -0.087 0.000 0.995 265 D CA 1.362 55.311 54.000 -0.086 0.000 0.846 265 D CB -0.380 40.390 40.800 -0.050 0.000 0.941 265 D HN 0.523 nan 8.370 nan 0.000 0.456 266 N N 0.683 119.326 118.700 -0.095 0.000 2.216 266 N HA -0.140 4.549 4.740 -0.086 0.000 0.183 266 N C 1.728 177.182 175.510 -0.092 0.000 1.017 266 N CA 0.650 53.658 53.050 -0.071 0.000 0.861 266 N CB -0.220 38.239 38.487 -0.048 0.000 0.986 266 N HN 0.144 nan 8.380 nan 0.000 0.428 267 I N 2.040 122.461 120.570 -0.248 0.000 2.163 267 I HA -0.103 4.015 4.170 -0.086 0.000 0.240 267 I C 2.854 178.908 176.117 -0.106 0.000 1.081 267 I CA 0.983 62.072 61.300 -0.352 0.000 1.353 267 I CB -1.787 35.599 38.000 -1.024 0.000 1.054 267 I HN 0.164 nan 8.210 nan 0.000 0.407 268 A N 0.475 123.201 122.820 -0.157 0.000 1.859 268 A HA -0.296 3.973 4.320 -0.086 0.000 0.217 268 A C 2.660 180.232 177.584 -0.020 0.000 1.198 268 A CA 2.757 54.743 52.037 -0.085 0.000 0.629 268 A CB -1.237 17.701 19.000 -0.103 0.000 0.830 268 A HN 0.420 nan 8.150 nan 0.000 0.446 269 S N -0.200 115.489 115.700 -0.018 0.000 2.374 269 S HA -0.224 4.195 4.470 -0.086 0.000 0.227 269 S C 1.970 176.603 174.600 0.055 0.000 1.037 269 S CA 1.767 59.974 58.200 0.012 0.000 1.024 269 S CB -0.632 62.571 63.200 0.006 0.000 0.861 269 S HN 0.662 nan 8.310 nan 0.000 0.456 270 N N 1.136 119.885 118.700 0.081 0.000 2.223 270 N HA 0.018 4.706 4.740 -0.086 0.000 0.185 270 N C 1.696 177.285 175.510 0.133 0.000 1.016 270 N CA 1.172 54.284 53.050 0.104 0.000 0.863 270 N CB -0.457 38.100 38.487 0.118 0.000 0.983 270 N HN 0.482 nan 8.380 nan 0.000 0.429 271 I N 0.128 120.793 120.570 0.158 0.000 2.202 271 I HA -0.186 3.932 4.170 -0.086 0.000 0.242 271 I C 2.011 178.268 176.117 0.234 0.000 1.091 271 I CA 0.699 62.130 61.300 0.218 0.000 1.368 271 I CB -0.179 37.953 38.000 0.220 0.000 1.058 271 I HN -0.099 nan 8.210 nan 0.000 0.410 272 V N 1.187 121.184 119.914 0.138 0.000 2.427 272 V HA -0.272 3.796 4.120 -0.086 0.000 0.248 272 V C 1.955 178.168 176.094 0.197 0.000 1.051 272 V CA 2.144 64.517 62.300 0.121 0.000 1.048 272 V CB -0.979 30.857 31.823 0.021 0.000 0.666 272 V HN 0.474 nan 8.190 nan 0.000 0.456 273 N N -0.811 117.987 118.700 0.163 0.000 2.080 273 N HA -0.230 4.459 4.740 -0.086 0.000 0.189 273 N C 1.986 177.602 175.510 0.176 0.000 1.036 273 N CA 1.617 54.752 53.050 0.141 0.000 0.846 273 N CB -0.336 38.212 38.487 0.103 0.000 1.015 273 N HN 0.533 nan 8.380 nan 0.000 0.423 274 Y N 0.973 121.330 120.300 0.094 0.000 2.114 274 Y HA -0.365 4.129 4.550 -0.093 0.000 0.282 274 Y C 2.377 178.367 175.900 0.150 0.000 1.165 274 Y CA 1.676 59.834 58.100 0.096 0.000 1.148 274 Y CB -0.597 37.904 38.460 0.068 0.000 0.972 274 Y HN 0.154 nan 8.280 nan 0.000 0.504 275 Y N 1.203 121.651 120.300 0.247 0.000 2.097 275 Y HA -0.314 4.189 4.550 -0.078 0.000 0.282 275 Y C 2.259 178.227 175.900 0.113 0.000 1.152 275 Y CA 2.338 60.542 58.100 0.174 0.000 1.136 275 Y CB -0.696 37.868 38.460 0.174 0.000 0.975 275 Y HN 0.161 nan 8.280 nan 0.000 0.498 276 N N -0.583 118.247 118.700 0.216 0.000 2.381 276 N HA -0.108 4.580 4.740 -0.086 0.000 0.182 276 N C 1.457 176.968 175.510 0.002 0.000 1.025 276 N CA 1.410 54.532 53.050 0.120 0.000 0.888 276 N CB -0.199 38.385 38.487 0.161 0.000 0.965 276 N HN 0.264 nan 8.380 nan 0.000 0.438 277 S N -0.584 115.093 115.700 -0.039 0.000 2.556 277 S HA 0.070 4.489 4.470 -0.086 0.000 0.216 277 S C 0.112 174.595 174.600 -0.195 0.000 0.970 277 S CA -0.505 57.632 58.200 -0.104 0.000 0.912 277 S CB 0.028 63.164 63.200 -0.106 0.000 0.790 277 S HN 0.315 nan 8.310 nan 0.000 0.504 278 Y N 4.976 125.079 120.300 -0.329 0.000 2.465 278 Y HA 0.176 4.673 4.550 -0.088 0.000 0.331 278 Y C 0.341 176.086 175.900 -0.258 0.000 1.102 278 Y CA -0.521 57.355 58.100 -0.372 0.000 1.358 278 Y CB 0.441 38.640 38.460 -0.434 0.000 1.213 278 Y HN -0.008 nan 8.280 nan 0.000 0.525 279 K N 7.500 127.586 120.400 -0.523 0.000 2.293 279 K HA 0.369 4.638 4.320 -0.086 0.000 0.267 279 K C -1.323 175.115 176.600 -0.271 0.000 1.010 279 K CA -0.493 55.616 56.287 -0.297 0.000 0.875 279 K CB 1.333 33.666 32.500 -0.278 0.000 1.106 279 K HN 0.642 nan 8.250 nan 0.000 0.450 280 L N 4.134 125.339 121.223 -0.031 0.000 2.395 280 L HA 0.329 4.618 4.340 -0.086 0.000 0.269 280 L C -1.644 175.194 176.870 -0.053 0.000 1.133 280 L CA -1.869 52.990 54.840 0.032 0.000 0.812 280 L CB 0.558 42.641 42.059 0.040 0.000 1.125 280 L HN 0.517 nan 8.230 nan 0.000 0.452 281 P HA 0.307 nan 4.420 nan 0.000 0.282 281 P C -2.653 174.624 177.300 -0.038 0.000 1.249 281 P CA -1.840 61.228 63.100 -0.054 0.000 0.806 281 P CB 0.386 32.057 31.700 -0.048 0.000 0.984 282 P HA 0.030 nan 4.420 nan 0.000 0.261 282 P C 1.172 178.453 177.300 -0.032 0.000 1.165 282 P CA 0.261 63.343 63.100 -0.029 0.000 0.759 282 P CB 0.281 31.968 31.700 -0.022 0.000 0.772 283 R N 2.686 123.159 120.500 -0.044 0.000 2.293 283 R HA -0.080 4.209 4.340 -0.086 0.000 0.219 283 R C 2.032 178.299 176.300 -0.056 0.000 1.091 283 R CA 1.314 57.379 56.100 -0.058 0.000 1.004 283 R CB -0.668 29.599 30.300 -0.055 0.000 0.865 283 R HN 0.651 nan 8.270 nan 0.000 0.469 284 G N 0.103 108.881 108.800 -0.038 0.000 2.650 284 G HA2 -0.172 3.736 3.960 -0.086 0.000 0.214 284 G HA3 -0.172 3.736 3.960 -0.086 0.000 0.214 284 G C 1.194 176.085 174.900 -0.016 0.000 1.136 284 G CA 0.064 45.146 45.100 -0.029 0.000 0.789 284 G HN 0.266 nan 8.290 nan 0.000 0.536 285 K N -0.109 120.281 120.400 -0.016 0.000 2.296 285 K HA 0.196 4.465 4.320 -0.086 0.000 0.200 285 K C 2.144 178.701 176.600 -0.071 0.000 1.048 285 K CA 0.147 56.434 56.287 -0.001 0.000 0.966 285 K CB -0.024 32.534 32.500 0.097 0.000 0.754 285 K HN 0.339 nan 8.250 nan 0.000 0.466 286 I N -0.048 120.443 120.570 -0.132 0.000 2.179 286 I HA -0.308 3.810 4.170 -0.086 0.000 0.242 286 I C 2.227 178.042 176.117 -0.503 0.000 1.088 286 I CA 1.261 62.351 61.300 -0.351 0.000 1.357 286 I CB -0.407 37.288 38.000 -0.507 0.000 1.051 286 I HN 0.112 nan 8.210 nan 0.000 0.409 287 Y N 2.532 122.596 120.300 -0.393 0.000 2.081 287 Y HA -0.371 4.127 4.550 -0.086 0.000 0.280 287 Y C 2.938 178.732 175.900 -0.177 0.000 1.163 287 Y CA 2.036 59.969 58.100 -0.277 0.000 1.135 287 Y CB -0.531 37.834 38.460 -0.158 0.000 0.970 287 Y HN 0.263 nan 8.280 nan 0.000 0.498 288 S N -0.315 115.298 115.700 -0.146 0.000 2.359 288 S HA -0.320 4.098 4.470 -0.086 0.000 0.224 288 S C 1.924 176.384 174.600 -0.233 0.000 1.035 288 S CA 1.468 59.565 58.200 -0.172 0.000 1.018 288 S CB -1.569 61.577 63.200 -0.089 0.000 0.876 288 S HN 0.678 nan 8.310 nan 0.000 0.448 289 Y N 2.527 122.556 120.300 -0.452 0.000 2.097 289 Y HA -0.101 4.398 4.550 -0.085 0.000 0.282 289 Y C 1.932 177.744 175.900 -0.148 0.000 1.152 289 Y CA 0.793 58.586 58.100 -0.511 0.000 1.136 289 Y CB -1.111 36.958 38.460 -0.651 0.000 0.975 289 Y HN 0.173 nan 8.280 nan 0.000 0.498 290 F N -0.078 119.521 119.950 -0.586 0.000 2.065 290 F HA -0.232 4.243 4.527 -0.087 0.000 0.298 290 F C 2.685 178.204 175.800 -0.468 0.000 1.112 290 F CA 1.373 58.987 58.000 -0.643 0.000 1.212 290 F CB -1.532 37.152 39.000 -0.528 0.000 0.975 290 F HN -0.028 nan 8.300 nan 0.000 0.476 291 V N 0.660 120.399 119.914 -0.291 0.000 2.219 291 V HA -0.377 3.691 4.120 -0.086 0.000 0.248 291 V C 2.521 178.516 176.094 -0.165 0.000 1.053 291 V CA 2.533 64.659 62.300 -0.291 0.000 1.009 291 V CB -0.904 30.665 31.823 -0.422 0.000 0.636 291 V HN 0.324 nan 8.190 nan 0.000 0.445 292 K N 0.864 121.182 120.400 -0.137 0.000 2.044 292 K HA -0.215 4.054 4.320 -0.086 0.000 0.210 292 K C 1.799 178.380 176.600 -0.032 0.000 1.049 292 K CA 2.099 58.347 56.287 -0.064 0.000 0.927 292 K CB -0.424 32.045 32.500 -0.051 0.000 0.713 292 K HN 0.438 nan 8.250 nan 0.000 0.443 293 A N 0.231 123.024 122.820 -0.045 0.000 2.252 293 A HA 0.200 4.468 4.320 -0.086 0.000 0.207 293 A C 1.306 178.842 177.584 -0.080 0.000 1.194 293 A CA 0.773 52.792 52.037 -0.030 0.000 0.809 293 A CB -0.704 18.256 19.000 -0.067 0.000 0.814 293 A HN 0.696 nan 8.150 nan 0.000 0.482 294 G N -0.952 107.793 108.800 -0.092 0.000 2.179 294 G HA2 -0.250 3.659 3.960 -0.086 0.000 0.257 294 G HA3 -0.250 3.659 3.960 -0.086 0.000 0.257 294 G C 0.154 174.992 174.900 -0.104 0.000 1.010 294 G CA 0.555 45.612 45.100 -0.072 0.000 0.736 294 G HN 0.742 nan 8.290 nan 0.000 0.513 295 L N 0.336 121.424 121.223 -0.226 0.000 2.923 295 L HA 0.450 4.739 4.340 -0.086 0.000 0.231 295 L C 1.768 178.481 176.870 -0.262 0.000 1.300 295 L CA 0.091 54.721 54.840 -0.350 0.000 1.184 295 L CB 0.786 42.429 42.059 -0.693 0.000 1.511 295 L HN 0.048 nan 8.230 nan 0.000 0.448 296 S N 0.439 116.058 115.700 -0.135 0.000 2.383 296 S HA -0.157 4.262 4.470 -0.086 0.000 0.227 296 S C 2.073 176.661 174.600 -0.020 0.000 1.026 296 S CA 1.189 59.348 58.200 -0.070 0.000 0.981 296 S CB -0.025 63.148 63.200 -0.043 0.000 0.818 296 S HN 0.535 nan 8.310 nan 0.000 0.472 297 K N 1.894 122.277 120.400 -0.028 0.000 2.152 297 K HA 0.045 4.314 4.320 -0.086 0.000 0.206 297 K C 1.587 178.201 176.600 0.024 0.000 1.048 297 K CA 1.245 57.537 56.287 0.008 0.000 0.933 297 K CB -0.580 31.930 32.500 0.017 0.000 0.721 297 K HN 0.344 nan 8.250 nan 0.000 0.447 298 L N 0.566 121.765 121.223 -0.039 0.000 2.341 298 L HA -0.072 4.217 4.340 -0.086 0.000 0.214 298 L C 1.946 178.994 176.870 0.296 0.000 1.115 298 L CA 1.296 56.152 54.840 0.027 0.000 0.820 298 L CB -0.679 41.099 42.059 -0.467 0.000 0.944 298 L HN 0.428 nan 8.230 nan 0.000 0.452 299 T N -2.291 112.413 114.554 0.250 0.000 2.759 299 T HA -0.252 4.047 4.350 -0.086 0.000 0.269 299 T C 1.353 176.230 174.700 0.295 0.000 1.042 299 T CA 1.743 64.037 62.100 0.322 0.000 1.140 299 T CB -0.961 68.052 68.868 0.242 0.000 0.864 299 T HN 0.579 nan 8.240 nan 0.000 0.455 300 N N 1.027 119.856 118.700 0.215 0.000 2.573 300 N HA -0.034 4.655 4.740 -0.086 0.000 0.187 300 N C 0.759 176.378 175.510 0.183 0.000 1.107 300 N CA 0.699 53.849 53.050 0.167 0.000 0.918 300 N CB -0.109 38.450 38.487 0.119 0.000 0.966 300 N HN 0.416 nan 8.380 nan 0.000 0.448 301 S N -0.486 115.375 115.700 0.268 0.000 2.741 301 S HA 0.313 4.731 4.470 -0.086 0.000 0.247 301 S C 0.956 175.827 174.600 0.451 0.000 1.050 301 S CA -0.611 57.768 58.200 0.299 0.000 1.025 301 S CB -0.171 63.200 63.200 0.285 0.000 0.897 301 S HN 0.239 nan 8.310 nan 0.000 0.508 302 I N 2.918 123.710 120.570 0.369 0.000 2.567 302 I HA -0.253 3.865 4.170 -0.086 0.000 0.257 302 I C 2.332 178.627 176.117 0.296 0.000 1.184 302 I CA 1.284 62.777 61.300 0.322 0.000 1.451 302 I CB -0.393 37.645 38.000 0.062 0.000 1.089 302 I HN 0.509 nan 8.210 nan 0.000 0.441 303 N N 0.653 119.475 118.700 0.203 0.000 2.289 303 N HA -0.224 4.465 4.740 -0.086 0.000 0.184 303 N C 1.490 177.076 175.510 0.127 0.000 1.016 303 N CA 1.091 54.217 53.050 0.128 0.000 0.872 303 N CB -0.324 38.211 38.487 0.080 0.000 0.973 303 N HN 0.368 nan 8.380 nan 0.000 0.433 304 E N -1.103 119.183 120.200 0.143 0.000 2.481 304 E HA 0.033 4.332 4.350 -0.086 0.000 0.195 304 E C -0.362 176.168 176.600 -0.116 0.000 1.047 304 E CA 0.084 56.474 56.400 -0.017 0.000 0.867 304 E CB 0.044 29.678 29.700 -0.110 0.000 0.858 304 E HN 0.344 nan 8.360 nan 0.000 0.513 305 F N 0.000 120.048 119.950 0.163 0.000 2.286 305 F HA 0.000 4.475 4.527 -0.087 0.000 0.279 305 F CA 0.000 58.146 58.000 0.243 0.000 1.383 305 F CB 0.000 39.149 39.000 0.249 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574