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 2j4y_1_B DATA FIRST_RESID 2 DATA SEQUENCE cGTEGPNFYV PFSNKTGVVR SPFEAPQYYL AEPWQFSMLA AYMFLLIMLG DATA SEQUENCE FPINFLTLYV TVQHKKLRTP LNYILLNLAV ADLFMVFGGF TTTLYTSLHG DATA SEQUENCE YFVFGPTGcN LEGFFATLGG EIALWSLVVL AIERYVVVCK PMSNFRFGEN DATA SEQUENCE HAIMGVAFTW VMALACAAPP LVGWSRYIPE GMQCScGIDY YTPHEETNNE DATA SEQUENCE SFVIYMFVVH FIIPLIVIFF CYGQLVFTVK EAAAQQQESA TTQKAEKEVT DATA SEQUENCE RMVIIMVIAF LICWLPYAGV AFYIFTHQGS cFGPIFMTIP AFFAXTSAVY DATA SEQUENCE NPVIYIMMNK QFRNCMVTTL CCGKNP 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 173.997 174.090 -0.155 0.000 1.270 2 c CA 0.000 56.271 56.329 -0.096 0.000 1.963 2 c CB 0.000 42.476 42.510 -0.057 0.000 2.134 3 G N 0.324 109.017 108.800 -0.178 0.000 2.667 3 G HA2 0.558 4.521 3.960 0.005 0.000 0.310 3 G HA3 0.558 4.521 3.960 0.005 0.000 0.310 3 G C -0.987 173.729 174.900 -0.307 0.000 1.259 3 G CA 0.212 45.090 45.100 -0.371 0.000 1.019 3 G HN 0.258 nan 8.290 nan 0.000 0.496 4 T N 0.870 115.239 114.554 -0.309 0.000 3.331 4 T HA 0.276 4.629 4.350 0.005 0.000 0.381 4 T C 0.067 174.754 174.700 -0.021 0.000 1.656 4 T CA -0.290 61.755 62.100 -0.091 0.000 1.453 4 T CB 0.452 69.340 68.868 0.034 0.000 1.066 4 T HN 0.576 nan 8.240 nan 0.000 0.655 5 E N 1.560 121.688 120.200 -0.119 0.000 2.481 5 E HA 0.333 4.686 4.350 0.005 0.000 0.263 5 E C 0.598 177.002 176.600 -0.327 0.000 0.992 5 E CA 0.072 56.407 56.400 -0.108 0.000 0.938 5 E CB 0.461 30.209 29.700 0.079 0.000 0.933 5 E HN 0.687 nan 8.360 nan 0.000 0.453 6 G N 2.850 111.108 108.800 -0.904 0.000 3.243 6 G HA2 0.295 4.258 3.960 0.005 0.000 0.248 6 G HA3 0.295 4.258 3.960 0.005 0.000 0.248 6 G C -1.949 172.596 174.900 -0.591 0.000 1.267 6 G CA -0.527 43.914 45.100 -1.099 0.000 0.906 6 G HN 0.519 nan 8.290 nan 0.000 0.592 7 P HA 0.023 nan 4.420 nan 0.000 0.218 7 P C 0.290 177.493 177.300 -0.162 0.000 1.152 7 P CA 1.182 64.189 63.100 -0.155 0.000 0.826 7 P CB 0.247 31.926 31.700 -0.034 0.000 0.790 8 N N -0.908 117.720 118.700 -0.121 0.000 2.390 8 N HA 0.137 4.881 4.740 0.005 0.000 0.259 8 N C -0.364 175.288 175.510 0.237 0.000 1.395 8 N CA -0.826 52.214 53.050 -0.017 0.000 0.852 8 N CB -0.597 37.847 38.487 -0.071 0.000 1.371 8 N HN 0.167 nan 8.380 nan 0.000 0.491 9 F N -2.225 117.862 119.950 0.229 0.000 2.715 9 F HA 0.813 5.343 4.527 0.005 0.000 0.318 9 F C -1.741 174.228 175.800 0.283 0.000 1.141 9 F CA -1.634 56.551 58.000 0.309 0.000 0.950 9 F CB 1.253 40.468 39.000 0.359 0.000 1.374 9 F HN -0.133 nan 8.300 nan 0.000 0.477 10 Y N 0.593 121.155 120.300 0.437 0.000 2.521 10 Y HA 0.633 5.186 4.550 0.006 0.000 0.328 10 Y C -2.164 173.820 175.900 0.140 0.000 1.151 10 Y CA -1.052 57.184 58.100 0.228 0.000 1.054 10 Y CB 1.905 40.400 38.460 0.059 0.000 1.338 10 Y HN 0.898 nan 8.280 nan 0.000 0.453 11 V N 7.203 126.953 119.914 -0.272 0.000 2.888 11 V HA 0.639 4.762 4.120 0.005 0.000 0.309 11 V C -2.588 173.394 176.094 -0.187 0.000 1.114 11 V CA -2.271 59.978 62.300 -0.085 0.000 0.940 11 V CB 3.094 34.957 31.823 0.066 0.000 1.021 11 V HN 0.641 nan 8.190 nan 0.000 0.426 12 P HA 0.240 nan 4.420 nan 0.000 0.220 12 P C -0.994 176.388 177.300 0.137 0.000 1.778 12 P CA 0.139 63.184 63.100 -0.091 0.000 0.912 12 P CB -0.680 31.012 31.700 -0.013 0.000 1.861 13 F N 0.352 120.256 119.950 -0.076 0.000 2.653 13 F HA 0.269 4.799 4.527 0.005 0.000 0.327 13 F C 0.032 175.808 175.800 -0.040 0.000 1.195 13 F CA -0.975 57.027 58.000 0.004 0.000 0.993 13 F CB 1.823 40.920 39.000 0.161 0.000 1.259 13 F HN -0.244 nan 8.300 nan 0.000 0.478 14 S N 3.812 119.222 115.700 -0.483 0.000 2.546 14 S HA -0.060 4.414 4.470 0.005 0.000 0.290 14 S C 0.710 175.126 174.600 -0.307 0.000 1.262 14 S CA 0.081 58.066 58.200 -0.359 0.000 1.083 14 S CB -0.150 62.838 63.200 -0.353 0.000 0.859 14 S HN 0.678 nan 8.310 nan 0.000 0.495 15 N N 3.260 121.857 118.700 -0.171 0.000 2.509 15 N HA 0.061 4.804 4.740 0.005 0.000 0.239 15 N C 1.225 176.659 175.510 -0.127 0.000 1.215 15 N CA -0.032 52.937 53.050 -0.135 0.000 0.882 15 N CB -0.035 38.408 38.487 -0.073 0.000 1.189 15 N HN 0.795 nan 8.380 nan 0.000 0.490 16 K N -2.510 117.793 120.400 -0.160 0.000 2.444 16 K HA 0.050 4.374 4.320 0.005 0.000 0.193 16 K C 1.069 177.603 176.600 -0.109 0.000 1.024 16 K CA 0.734 56.947 56.287 -0.123 0.000 1.077 16 K CB 0.329 32.751 32.500 -0.131 0.000 0.833 16 K HN -0.028 nan 8.250 nan 0.000 0.517 17 T N -0.974 113.506 114.554 -0.123 0.000 3.004 17 T HA 0.214 4.567 4.350 0.005 0.000 0.266 17 T C 0.949 175.598 174.700 -0.085 0.000 0.986 17 T CA 0.482 62.527 62.100 -0.092 0.000 0.902 17 T CB 0.197 69.013 68.868 -0.086 0.000 1.118 17 T HN 0.508 nan 8.240 nan 0.000 0.522 18 G N 1.094 109.834 108.800 -0.101 0.000 2.179 18 G HA2 -0.259 3.704 3.960 0.005 0.000 0.257 18 G HA3 -0.259 3.704 3.960 0.005 0.000 0.257 18 G C 0.998 175.823 174.900 -0.126 0.000 1.010 18 G CA 0.680 45.724 45.100 -0.094 0.000 0.736 18 G HN 0.727 nan 8.290 nan 0.000 0.513 19 V N -0.096 119.712 119.914 -0.176 0.000 2.446 19 V HA 0.127 4.250 4.120 0.005 0.000 0.244 19 V C 1.946 177.718 176.094 -0.536 0.000 1.039 19 V CA 1.460 63.595 62.300 -0.274 0.000 1.045 19 V CB 0.002 31.689 31.823 -0.227 0.000 0.681 19 V HN 0.609 nan 8.190 nan 0.000 0.459 20 V N 3.979 123.522 119.914 -0.618 0.000 2.678 20 V HA 0.001 4.124 4.120 0.005 0.000 0.304 20 V C 0.611 176.547 176.094 -0.264 0.000 1.086 20 V CA 0.820 62.732 62.300 -0.647 0.000 1.246 20 V CB -0.639 31.080 31.823 -0.174 0.000 0.861 20 V HN 0.445 nan 8.190 nan 0.000 0.491 21 R N 2.880 123.343 120.500 -0.062 0.000 2.711 21 R HA 0.455 4.799 4.340 0.005 0.000 0.284 21 R C 0.041 176.242 176.300 -0.165 0.000 0.968 21 R CA -0.572 55.507 56.100 -0.036 0.000 0.924 21 R CB 1.966 32.267 30.300 0.000 0.000 1.162 21 R HN 0.742 nan 8.270 nan 0.000 0.465 22 S N 2.266 117.790 115.700 -0.293 0.000 2.549 22 S HA 0.159 4.632 4.470 0.005 0.000 0.283 22 S C -1.879 172.527 174.600 -0.322 0.000 1.320 22 S CA -0.969 56.820 58.200 -0.685 0.000 1.058 22 S CB 0.486 63.522 63.200 -0.275 0.000 0.882 22 S HN 0.240 nan 8.310 nan 0.000 0.498 23 P HA 0.182 nan 4.420 nan 0.000 0.277 23 P C -0.606 176.290 177.300 -0.674 0.000 1.617 23 P CA 0.522 63.406 63.100 -0.360 0.000 0.829 23 P CB -0.425 31.049 31.700 -0.377 0.000 1.774 24 F N -1.653 118.426 119.950 0.216 0.000 3.145 24 F HA 0.094 4.624 4.527 0.005 0.000 0.358 24 F C 1.495 177.435 175.800 0.233 0.000 1.216 24 F CA -0.251 57.881 58.000 0.219 0.000 0.984 24 F CB 0.289 39.393 39.000 0.174 0.000 1.479 24 F HN -0.005 nan 8.300 nan 0.000 0.506 25 E N 0.400 120.812 120.200 0.354 0.000 2.444 25 E HA 0.679 5.032 4.350 0.005 0.000 0.203 25 E C 0.620 177.275 176.600 0.091 0.000 0.847 25 E CA 0.369 56.909 56.400 0.233 0.000 1.142 25 E CB 0.743 30.515 29.700 0.120 0.000 1.125 25 E HN 0.012 nan 8.360 nan 0.000 0.521 26 A N 1.141 123.804 122.820 -0.262 0.000 2.566 26 A HA 0.605 4.928 4.320 0.005 0.000 0.292 26 A C -2.855 173.932 177.584 -1.328 0.000 1.112 26 A CA -1.867 49.631 52.037 -0.899 0.000 0.707 26 A CB 1.146 19.903 19.000 -0.405 0.000 1.302 26 A HN -0.075 nan 8.150 nan 0.000 0.409 27 P HA 0.019 nan 4.420 nan 0.000 0.266 27 P C -0.456 176.431 177.300 -0.690 0.000 1.186 27 P CA 0.501 62.992 63.100 -1.015 0.000 0.767 27 P CB 0.356 31.542 31.700 -0.857 0.000 0.820 28 Q N 1.800 121.116 119.800 -0.807 0.000 2.268 28 Q HA 0.095 4.439 4.340 0.005 0.000 0.289 28 Q C 0.324 175.751 176.000 -0.955 0.000 0.893 28 Q CA -0.158 55.120 55.803 -0.874 0.000 1.057 28 Q CB -0.008 28.381 28.738 -0.582 0.000 1.173 28 Q HN 0.548 nan 8.270 nan 0.000 0.449 29 Y N -0.085 119.781 120.300 -0.724 0.000 2.483 29 Y HA -0.218 4.335 4.550 0.005 0.000 0.291 29 Y C 1.754 177.434 175.900 -0.368 0.000 1.143 29 Y CA 0.569 58.329 58.100 -0.567 0.000 1.289 29 Y CB -0.454 37.776 38.460 -0.384 0.000 0.983 29 Y HN 0.375 nan 8.280 nan 0.000 0.556 30 Y N -2.440 117.770 120.300 -0.150 0.000 2.519 30 Y HA 0.239 4.792 4.550 0.005 0.000 0.311 30 Y C 0.980 176.510 175.900 -0.615 0.000 1.207 30 Y CA -0.148 57.800 58.100 -0.255 0.000 1.289 30 Y CB -1.132 37.224 38.460 -0.172 0.000 1.059 30 Y HN 0.062 nan 8.280 nan 0.000 0.507 31 L N -0.134 120.709 121.223 -0.633 0.000 2.467 31 L HA 0.555 4.898 4.340 0.005 0.000 0.213 31 L C 1.230 177.917 176.870 -0.306 0.000 1.053 31 L CA 0.319 54.796 54.840 -0.605 0.000 0.847 31 L CB 0.009 41.813 42.059 -0.426 0.000 1.075 31 L HN 0.266 nan 8.230 nan 0.000 0.479 32 A N -1.117 121.619 122.820 -0.140 0.000 2.504 32 A HA 0.604 4.927 4.320 0.005 0.000 0.285 32 A C -1.098 176.440 177.584 -0.077 0.000 1.261 32 A CA -0.518 51.441 52.037 -0.129 0.000 0.741 32 A CB 1.125 19.995 19.000 -0.216 0.000 1.327 32 A HN -0.106 nan 8.150 nan 0.000 0.441 33 E N 0.262 120.348 120.200 -0.191 0.000 2.313 33 E HA 0.304 4.657 4.350 0.005 0.000 0.276 33 E C -1.919 174.604 176.600 -0.129 0.000 1.031 33 E CA -1.863 54.448 56.400 -0.148 0.000 0.857 33 E CB 0.973 30.607 29.700 -0.110 0.000 1.040 33 E HN 0.189 nan 8.360 nan 0.000 0.408 34 P HA -0.121 nan 4.420 nan 0.000 0.234 34 P C 0.980 178.304 177.300 0.039 0.000 1.162 34 P CA 0.910 63.946 63.100 -0.108 0.000 0.759 34 P CB -0.050 31.369 31.700 -0.467 0.000 0.813 35 W N -1.240 120.048 121.300 -0.019 0.000 2.737 35 W HA 0.114 4.777 4.660 0.005 0.000 0.262 35 W C 1.112 177.626 176.519 -0.009 0.000 1.282 35 W CA 0.193 57.523 57.345 -0.024 0.000 1.386 35 W CB -0.883 28.553 29.460 -0.040 0.000 1.099 35 W HN 0.041 nan 8.180 nan 0.000 0.621 36 Q N 0.267 119.767 119.800 -0.499 0.000 2.123 36 Q HA -0.049 4.294 4.340 0.005 0.000 0.196 36 Q C 2.081 177.891 176.000 -0.317 0.000 0.958 36 Q CA 1.278 56.685 55.803 -0.659 0.000 0.841 36 Q CB -0.585 27.584 28.738 -0.949 0.000 0.915 36 Q HN 0.124 nan 8.270 nan 0.000 0.455 37 F N 0.869 120.681 119.950 -0.230 0.000 2.236 37 F HA -0.234 4.296 4.527 0.006 0.000 0.302 37 F C 2.311 178.055 175.800 -0.094 0.000 1.073 37 F CA 1.183 59.098 58.000 -0.141 0.000 1.336 37 F CB 0.136 39.143 39.000 0.012 0.000 1.040 37 F HN -0.012 nan 8.300 nan 0.000 0.507 38 S N -0.633 115.130 115.700 0.105 0.000 2.406 38 S HA -0.159 4.314 4.470 0.005 0.000 0.224 38 S C 1.906 176.520 174.600 0.024 0.000 1.030 38 S CA 0.779 59.020 58.200 0.068 0.000 0.958 38 S CB -0.253 62.995 63.200 0.081 0.000 0.811 38 S HN 0.298 nan 8.310 nan 0.000 0.489 39 M N 1.657 121.254 119.600 -0.004 0.000 2.106 39 M HA -0.061 4.423 4.480 0.005 0.000 0.259 39 M C 1.669 177.940 176.300 -0.048 0.000 1.068 39 M CA 1.449 56.744 55.300 -0.008 0.000 1.100 39 M CB -0.473 32.093 32.600 -0.056 0.000 1.351 39 M HN 0.245 nan 8.290 nan 0.000 0.404 40 L N -0.986 120.129 121.223 -0.180 0.000 1.994 40 L HA -0.179 4.164 4.340 0.005 0.000 0.208 40 L C 2.589 179.479 176.870 0.035 0.000 1.071 40 L CA 1.277 55.984 54.840 -0.223 0.000 0.745 40 L CB -1.078 40.671 42.059 -0.516 0.000 0.892 40 L HN 0.399 nan 8.230 nan 0.000 0.431 41 A N 0.069 122.909 122.820 0.034 0.000 1.927 41 A HA -0.306 4.017 4.320 0.005 0.000 0.220 41 A C 2.469 180.144 177.584 0.153 0.000 1.185 41 A CA 2.273 54.371 52.037 0.102 0.000 0.639 41 A CB -0.878 18.157 19.000 0.058 0.000 0.820 41 A HN 0.468 nan 8.150 nan 0.000 0.451 42 A N -2.022 120.865 122.820 0.111 0.000 1.930 42 A HA -0.030 4.293 4.320 0.005 0.000 0.217 42 A C 2.143 179.842 177.584 0.192 0.000 1.175 42 A CA 1.585 53.692 52.037 0.117 0.000 0.627 42 A CB -0.703 18.334 19.000 0.061 0.000 0.815 42 A HN 0.770 nan 8.150 nan 0.000 0.443 43 Y N -0.503 119.832 120.300 0.058 0.000 2.163 43 Y HA -0.149 4.404 4.550 0.005 0.000 0.288 43 Y C 2.208 178.130 175.900 0.036 0.000 1.136 43 Y CA 1.975 60.102 58.100 0.046 0.000 1.147 43 Y CB -0.149 38.321 38.460 0.017 0.000 0.987 43 Y HN 0.195 nan 8.280 nan 0.000 0.509 44 M N -0.780 118.939 119.600 0.198 0.000 2.374 44 M HA -0.151 4.332 4.480 0.005 0.000 0.264 44 M C 1.896 178.190 176.300 -0.010 0.000 1.067 44 M CA 1.119 56.431 55.300 0.021 0.000 1.103 44 M CB -1.420 31.265 32.600 0.141 0.000 1.402 44 M HN 0.476 nan 8.290 nan 0.000 0.444 45 F N -0.018 119.906 119.950 -0.042 0.000 2.335 45 F HA 0.010 4.540 4.527 0.005 0.000 0.296 45 F C 1.832 177.597 175.800 -0.058 0.000 1.091 45 F CA 0.828 58.813 58.000 -0.024 0.000 1.399 45 F CB -0.028 38.977 39.000 0.009 0.000 1.067 45 F HN -0.036 nan 8.300 nan 0.000 0.520 46 L N -0.185 121.108 121.223 0.117 0.000 2.005 46 L HA -0.202 4.141 4.340 0.005 0.000 0.207 46 L C 2.314 179.100 176.870 -0.140 0.000 1.072 46 L CA 1.222 56.068 54.840 0.010 0.000 0.744 46 L CB -0.777 41.259 42.059 -0.039 0.000 0.895 46 L HN 0.147 nan 8.230 nan 0.000 0.433 47 L N -0.478 120.586 121.223 -0.265 0.000 2.353 47 L HA -0.203 4.140 4.340 0.005 0.000 0.220 47 L C 2.299 179.100 176.870 -0.115 0.000 1.133 47 L CA 0.986 55.686 54.840 -0.234 0.000 0.798 47 L CB -0.302 41.516 42.059 -0.402 0.000 0.922 47 L HN 0.305 nan 8.230 nan 0.000 0.445 48 I N -1.191 119.276 120.570 -0.171 0.000 2.400 48 I HA -0.157 4.016 4.170 0.005 0.000 0.248 48 I C 1.822 177.827 176.117 -0.187 0.000 1.109 48 I CA 0.714 61.911 61.300 -0.171 0.000 1.425 48 I CB 0.022 37.861 38.000 -0.267 0.000 1.094 48 I HN 0.233 nan 8.210 nan 0.000 0.425 49 M N 0.210 119.660 119.600 -0.250 0.000 2.581 49 M HA 0.145 4.628 4.480 0.005 0.000 0.224 49 M C 1.401 177.703 176.300 0.003 0.000 1.171 49 M CA 0.882 56.098 55.300 -0.139 0.000 0.993 49 M CB -0.112 32.375 32.600 -0.189 0.000 1.685 49 M HN 0.268 nan 8.290 nan 0.000 0.479 50 L N -2.107 119.120 121.223 0.007 0.000 2.758 50 L HA 0.286 4.629 4.340 0.005 0.000 0.234 50 L C 1.837 178.739 176.870 0.053 0.000 1.049 50 L CA 0.300 55.160 54.840 0.034 0.000 0.908 50 L CB 0.059 42.119 42.059 0.001 0.000 1.362 50 L HN 0.285 nan 8.230 nan 0.000 0.499 51 G N -0.462 108.366 108.800 0.047 0.000 2.511 51 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 51 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 51 G C 1.265 176.210 174.900 0.073 0.000 1.133 51 G CA 0.357 45.487 45.100 0.050 0.000 0.792 51 G HN 0.352 nan 8.290 nan 0.000 0.539 52 F N 2.976 122.899 119.950 -0.046 0.000 2.134 52 F HA 0.024 4.555 4.527 0.005 0.000 0.299 52 F C 0.178 176.049 175.800 0.119 0.000 1.097 52 F CA 1.293 59.298 58.000 0.010 0.000 1.264 52 F CB -0.496 38.507 39.000 0.005 0.000 1.001 52 F HN 0.124 nan 8.300 nan 0.000 0.479 53 P HA -0.017 nan 4.420 nan 0.000 0.218 53 P C 1.847 179.120 177.300 -0.044 0.000 1.151 53 P CA 1.576 64.520 63.100 -0.261 0.000 0.850 53 P CB -0.422 31.238 31.700 -0.067 0.000 0.801 54 I N -4.120 116.459 120.570 0.015 0.000 3.456 54 I HA 0.102 4.275 4.170 0.005 0.000 0.291 54 I C 1.124 177.279 176.117 0.063 0.000 1.307 54 I CA 0.949 62.283 61.300 0.057 0.000 1.333 54 I CB -0.689 37.353 38.000 0.070 0.000 1.032 54 I HN -0.177 nan 8.210 nan 0.000 0.506 55 N N -0.018 118.703 118.700 0.035 0.000 2.325 55 N HA 0.084 4.827 4.740 0.005 0.000 0.220 55 N C 1.233 176.754 175.510 0.018 0.000 1.176 55 N CA 0.214 53.283 53.050 0.032 0.000 0.861 55 N CB 0.219 38.718 38.487 0.020 0.000 1.230 55 N HN 0.425 nan 8.380 nan 0.000 0.479 56 F N 1.866 121.732 119.950 -0.140 0.000 2.293 56 F HA 0.206 4.736 4.527 0.005 0.000 0.297 56 F C 1.993 177.763 175.800 -0.050 0.000 1.089 56 F CA 0.530 58.428 58.000 -0.170 0.000 1.377 56 F CB 0.029 38.753 39.000 -0.459 0.000 1.051 56 F HN -0.095 nan 8.300 nan 0.000 0.511 57 L N -0.572 120.663 121.223 0.021 0.000 2.156 57 L HA -0.123 4.220 4.340 0.005 0.000 0.208 57 L C 1.929 178.868 176.870 0.114 0.000 1.095 57 L CA 1.681 56.576 54.840 0.092 0.000 0.770 57 L CB -0.509 41.623 42.059 0.121 0.000 0.914 57 L HN 0.104 nan 8.230 nan 0.000 0.439 58 T N -0.034 114.593 114.554 0.123 0.000 3.014 58 T HA -0.067 4.287 4.350 0.005 0.000 0.263 58 T C 1.381 176.128 174.700 0.079 0.000 1.078 58 T CA 0.530 62.751 62.100 0.202 0.000 1.135 58 T CB -0.004 68.968 68.868 0.174 0.000 0.895 58 T HN 0.165 nan 8.240 nan 0.000 0.480 59 L N 0.504 121.711 121.223 -0.027 0.000 2.645 59 L HA 0.306 4.650 4.340 0.005 0.000 0.235 59 L C 0.937 177.745 176.870 -0.102 0.000 1.150 59 L CA 0.737 55.527 54.840 -0.083 0.000 0.911 59 L CB -0.665 41.308 42.059 -0.143 0.000 1.077 59 L HN 0.338 nan 8.230 nan 0.000 0.438 60 Y N -3.234 116.928 120.300 -0.229 0.000 2.460 60 Y HA 0.156 4.709 4.550 0.005 0.000 0.276 60 Y C 1.606 177.479 175.900 -0.046 0.000 1.119 60 Y CA 0.209 58.178 58.100 -0.217 0.000 1.181 60 Y CB 0.595 38.816 38.460 -0.398 0.000 1.304 60 Y HN -0.159 nan 8.280 nan 0.000 0.536 61 V N 0.458 120.339 119.914 -0.054 0.000 3.141 61 V HA -0.148 3.975 4.120 0.005 0.000 0.265 61 V C 1.616 177.668 176.094 -0.069 0.000 1.126 61 V CA 2.360 64.594 62.300 -0.110 0.000 1.141 61 V CB -0.481 31.284 31.823 -0.096 0.000 0.743 61 V HN 0.487 nan 8.190 nan 0.000 0.492 62 T N -0.969 113.580 114.554 -0.008 0.000 3.004 62 T HA -0.009 4.344 4.350 0.005 0.000 0.243 62 T C 1.934 176.614 174.700 -0.033 0.000 1.020 62 T CA 0.887 62.986 62.100 -0.001 0.000 1.145 62 T CB 0.128 68.991 68.868 -0.008 0.000 0.876 62 T HN 0.217 nan 8.240 nan 0.000 0.449 63 V N 2.131 122.011 119.914 -0.057 0.000 2.568 63 V HA -0.224 3.899 4.120 0.005 0.000 0.253 63 V C 2.518 178.570 176.094 -0.070 0.000 1.072 63 V CA 1.898 64.170 62.300 -0.047 0.000 1.084 63 V CB -0.630 31.187 31.823 -0.010 0.000 0.676 63 V HN 0.496 nan 8.190 nan 0.000 0.469 64 Q N -0.934 118.783 119.800 -0.138 0.000 2.063 64 Q HA -0.047 4.296 4.340 0.005 0.000 0.194 64 Q C 1.017 176.970 176.000 -0.079 0.000 0.974 64 Q CA 0.368 56.080 55.803 -0.152 0.000 0.827 64 Q CB -0.027 28.526 28.738 -0.309 0.000 0.902 64 Q HN 0.677 nan 8.270 nan 0.000 0.462 65 H N 0.560 119.547 119.070 -0.139 0.000 2.983 65 H HA -0.028 4.532 4.556 0.005 0.000 0.361 65 H C 0.580 175.874 175.328 -0.058 0.000 1.145 65 H CA 0.295 56.290 56.048 -0.088 0.000 1.404 65 H CB 0.926 30.642 29.762 -0.076 0.000 1.356 65 H HN 0.214 nan 8.280 nan 0.000 0.612 66 K N 1.733 122.166 120.400 0.054 0.000 2.240 66 K HA -0.027 4.296 4.320 0.005 0.000 0.202 66 K C 1.734 178.363 176.600 0.048 0.000 1.053 66 K CA 0.615 56.921 56.287 0.031 0.000 0.973 66 K CB -0.081 32.422 32.500 0.004 0.000 0.924 66 K HN 0.570 nan 8.250 nan 0.000 0.477 67 K N 1.413 121.850 120.400 0.061 0.000 2.585 67 K HA 0.010 4.334 4.320 0.005 0.000 0.194 67 K C 0.540 177.179 176.600 0.065 0.000 1.037 67 K CA 0.648 56.971 56.287 0.060 0.000 0.964 67 K CB -0.352 32.183 32.500 0.058 0.000 0.787 67 K HN 0.004 nan 8.250 nan 0.000 0.488 68 L N 2.584 123.845 121.223 0.063 0.000 2.598 68 L HA 0.253 4.596 4.340 0.005 0.000 0.241 68 L C -0.175 176.686 176.870 -0.015 0.000 1.244 68 L CA -0.407 54.461 54.840 0.046 0.000 1.198 68 L CB 0.115 42.204 42.059 0.051 0.000 1.448 68 L HN 0.119 nan 8.230 nan 0.000 0.406 69 R N 1.354 121.862 120.500 0.014 0.000 2.655 69 R HA 0.294 4.638 4.340 0.005 0.000 0.261 69 R C -0.427 175.968 176.300 0.159 0.000 1.624 69 R CA -0.149 55.949 56.100 -0.003 0.000 1.655 69 R CB 1.431 31.762 30.300 0.052 0.000 1.356 69 R HN 0.370 nan 8.270 nan 0.000 0.684 70 T N -3.436 111.225 114.554 0.179 0.000 2.887 70 T HA 0.428 4.781 4.350 0.005 0.000 0.292 70 T C -2.230 172.712 174.700 0.404 0.000 1.087 70 T CA -1.957 60.321 62.100 0.296 0.000 1.009 70 T CB 2.757 71.755 68.868 0.217 0.000 1.203 70 T HN -0.185 nan 8.240 nan 0.000 0.518 71 P HA -0.120 nan 4.420 nan 0.000 0.218 71 P C 1.493 178.901 177.300 0.179 0.000 1.152 71 P CA 0.702 63.941 63.100 0.230 0.000 0.857 71 P CB 0.033 31.746 31.700 0.022 0.000 0.787 72 L N -1.060 120.239 121.223 0.126 0.000 2.162 72 L HA 0.043 4.386 4.340 0.005 0.000 0.205 72 L C 1.726 178.591 176.870 -0.008 0.000 1.086 72 L CA 1.669 56.533 54.840 0.041 0.000 0.778 72 L CB -0.848 41.237 42.059 0.045 0.000 0.928 72 L HN -0.136 nan 8.230 nan 0.000 0.446 73 N N -1.248 117.478 118.700 0.043 0.000 2.453 73 N HA -0.181 4.563 4.740 0.005 0.000 0.183 73 N C 1.484 176.925 175.510 -0.116 0.000 1.041 73 N CA 1.149 54.184 53.050 -0.024 0.000 0.900 73 N CB -0.140 38.337 38.487 -0.016 0.000 0.961 73 N HN 0.422 nan 8.380 nan 0.000 0.443 74 Y N 1.169 121.471 120.300 0.003 0.000 2.153 74 Y HA 0.049 4.602 4.550 0.005 0.000 0.289 74 Y C 2.323 178.219 175.900 -0.007 0.000 1.119 74 Y CA 0.448 58.559 58.100 0.019 0.000 1.116 74 Y CB -0.313 38.173 38.460 0.044 0.000 1.004 74 Y HN -0.086 nan 8.280 nan 0.000 0.501 75 I N 0.050 120.705 120.570 0.142 0.000 2.335 75 I HA -0.262 3.912 4.170 0.005 0.000 0.251 75 I C 1.832 177.908 176.117 -0.068 0.000 1.129 75 I CA 1.620 62.944 61.300 0.041 0.000 1.402 75 I CB -1.229 36.771 38.000 -0.000 0.000 1.069 75 I HN 0.267 nan 8.210 nan 0.000 0.424 76 L N -0.467 120.629 121.223 -0.212 0.000 2.591 76 L HA -0.018 4.325 4.340 0.005 0.000 0.228 76 L C 1.738 178.447 176.870 -0.267 0.000 1.133 76 L CA 0.083 54.670 54.840 -0.421 0.000 0.880 76 L CB -0.055 41.343 42.059 -1.102 0.000 1.033 76 L HN 0.189 nan 8.230 nan 0.000 0.450 77 L N -1.725 119.434 121.223 -0.107 0.000 2.766 77 L HA 0.230 4.573 4.340 0.005 0.000 0.242 77 L C 1.317 178.228 176.870 0.067 0.000 1.136 77 L CA 0.633 55.458 54.840 -0.026 0.000 0.933 77 L CB -0.043 41.992 42.059 -0.040 0.000 1.241 77 L HN 0.039 nan 8.230 nan 0.000 0.522 78 N N -1.000 117.758 118.700 0.096 0.000 2.432 78 N HA 0.032 4.775 4.740 0.005 0.000 0.174 78 N C 1.545 177.156 175.510 0.168 0.000 1.037 78 N CA 1.002 54.182 53.050 0.216 0.000 0.892 78 N CB -0.027 38.599 38.487 0.232 0.000 1.049 78 N HN 0.353 nan 8.380 nan 0.000 0.442 79 L N 0.075 121.321 121.223 0.039 0.000 2.156 79 L HA 0.108 4.451 4.340 0.005 0.000 0.208 79 L C 2.170 179.055 176.870 0.025 0.000 1.095 79 L CA 0.932 55.767 54.840 -0.007 0.000 0.770 79 L CB -0.445 41.565 42.059 -0.083 0.000 0.914 79 L HN 0.199 nan 8.230 nan 0.000 0.439 80 A N -0.609 122.226 122.820 0.025 0.000 2.131 80 A HA -0.100 4.223 4.320 0.005 0.000 0.220 80 A C 2.091 179.716 177.584 0.067 0.000 1.158 80 A CA 1.652 53.706 52.037 0.028 0.000 0.665 80 A CB -0.359 18.649 19.000 0.014 0.000 0.795 80 A HN 0.272 nan 8.150 nan 0.000 0.460 81 V N -1.655 118.358 119.914 0.166 0.000 2.743 81 V HA 0.092 4.215 4.120 0.005 0.000 0.237 81 V C 2.809 179.169 176.094 0.444 0.000 1.113 81 V CA 0.908 63.360 62.300 0.253 0.000 1.141 81 V CB -1.045 31.037 31.823 0.431 0.000 0.873 81 V HN 0.459 nan 8.190 nan 0.000 0.486 82 A N 0.733 123.860 122.820 0.513 0.000 1.948 82 A HA -0.285 4.038 4.320 0.005 0.000 0.220 82 A C 1.830 179.562 177.584 0.246 0.000 1.177 82 A CA 2.396 54.678 52.037 0.408 0.000 0.636 82 A CB -0.628 18.326 19.000 -0.076 0.000 0.815 82 A HN 0.585 nan 8.150 nan 0.000 0.449 83 D N 0.059 120.518 120.400 0.098 0.000 2.123 83 D HA -0.067 4.577 4.640 0.005 0.000 0.200 83 D C 1.873 178.125 176.300 -0.079 0.000 0.976 83 D CA 0.813 54.801 54.000 -0.019 0.000 0.831 83 D CB -0.445 40.330 40.800 -0.041 0.000 0.974 83 D HN 0.441 nan 8.370 nan 0.000 0.469 84 L N -0.196 120.991 121.223 -0.059 0.000 2.353 84 L HA -0.099 4.245 4.340 0.005 0.000 0.220 84 L C 1.951 178.702 176.870 -0.200 0.000 1.133 84 L CA 0.536 55.307 54.840 -0.115 0.000 0.798 84 L CB -0.297 41.738 42.059 -0.040 0.000 0.922 84 L HN -0.055 nan 8.230 nan 0.000 0.445 85 F N -0.574 119.336 119.950 -0.068 0.000 2.456 85 F HA -0.068 4.462 4.527 0.005 0.000 0.298 85 F C 2.401 177.940 175.800 -0.436 0.000 1.104 85 F CA 0.848 58.714 58.000 -0.223 0.000 1.435 85 F CB -0.323 38.672 39.000 -0.009 0.000 1.078 85 F HN 0.011 nan 8.300 nan 0.000 0.546 86 M N -1.008 118.472 119.600 -0.201 0.000 2.098 86 M HA -0.152 4.331 4.480 0.005 0.000 0.262 86 M C 2.194 178.001 176.300 -0.822 0.000 1.072 86 M CA 1.231 56.235 55.300 -0.492 0.000 1.133 86 M CB -0.622 31.635 32.600 -0.571 0.000 1.344 86 M HN -0.072 nan 8.290 nan 0.000 0.414 87 V N 0.434 119.914 119.914 -0.722 0.000 2.214 87 V HA -0.278 3.845 4.120 0.005 0.000 0.245 87 V C 2.089 177.873 176.094 -0.517 0.000 1.047 87 V CA 2.163 64.085 62.300 -0.631 0.000 0.998 87 V CB -0.886 30.523 31.823 -0.690 0.000 0.633 87 V HN 0.280 nan 8.190 nan 0.000 0.446 88 F N 1.083 120.947 119.950 -0.143 0.000 2.367 88 F HA 0.183 4.713 4.527 0.005 0.000 0.298 88 F C 2.266 177.975 175.800 -0.151 0.000 1.094 88 F CA 0.946 58.875 58.000 -0.119 0.000 1.409 88 F CB -1.205 37.717 39.000 -0.129 0.000 1.064 88 F HN 0.183 nan 8.300 nan 0.000 0.528 89 G N -0.433 108.247 108.800 -0.201 0.000 2.408 89 G HA2 0.091 4.054 3.960 0.005 0.000 0.213 89 G HA3 0.091 4.054 3.960 0.005 0.000 0.213 89 G C 1.889 176.824 174.900 0.059 0.000 1.177 89 G CA 0.779 45.600 45.100 -0.465 0.000 0.802 89 G HN 0.466 nan 8.290 nan 0.000 0.533 90 G N 0.031 108.830 108.800 -0.001 0.000 2.692 90 G HA2 0.167 4.130 3.960 0.005 0.000 0.209 90 G HA3 0.167 4.130 3.960 0.005 0.000 0.209 90 G C 1.493 176.557 174.900 0.274 0.000 1.166 90 G CA 0.222 45.438 45.100 0.193 0.000 0.844 90 G HN 0.146 nan 8.290 nan 0.000 0.596 91 F N 2.833 122.805 119.950 0.037 0.000 2.161 91 F HA -0.100 4.430 4.527 0.005 0.000 0.300 91 F C 3.177 179.019 175.800 0.070 0.000 1.089 91 F CA 1.428 59.442 58.000 0.022 0.000 1.282 91 F CB -1.419 37.537 39.000 -0.074 0.000 1.010 91 F HN 0.262 nan 8.300 nan 0.000 0.485 92 T N -3.046 111.648 114.554 0.233 0.000 2.720 92 T HA -0.178 4.175 4.350 0.005 0.000 0.268 92 T C 1.647 176.525 174.700 0.296 0.000 1.037 92 T CA 1.932 64.159 62.100 0.213 0.000 1.144 92 T CB -1.211 67.761 68.868 0.173 0.000 0.864 92 T HN 0.204 nan 8.240 nan 0.000 0.444 93 T N 1.676 116.410 114.554 0.300 0.000 3.160 93 T HA 0.086 4.439 4.350 0.005 0.000 0.257 93 T C 1.919 176.911 174.700 0.486 0.000 1.147 93 T CA 1.164 63.501 62.100 0.395 0.000 1.064 93 T CB -0.407 68.642 68.868 0.303 0.000 0.949 93 T HN 0.829 nan 8.240 nan 0.000 0.526 94 T N -0.896 113.909 114.554 0.419 0.000 2.964 94 T HA 0.174 4.527 4.350 0.005 0.000 0.249 94 T C 1.795 176.680 174.700 0.309 0.000 1.000 94 T CA -0.083 62.241 62.100 0.373 0.000 0.992 94 T CB -0.318 68.743 68.868 0.322 0.000 1.087 94 T HN 0.220 nan 8.240 nan 0.000 0.489 95 L N 0.414 121.817 121.223 0.301 0.000 2.023 95 L HA 0.245 4.588 4.340 0.005 0.000 0.205 95 L C 2.249 179.272 176.870 0.257 0.000 1.073 95 L CA 1.619 56.611 54.840 0.253 0.000 0.745 95 L CB -1.725 40.478 42.059 0.241 0.000 0.900 95 L HN 0.248 nan 8.230 nan 0.000 0.435 96 Y N 0.949 121.364 120.300 0.193 0.000 2.283 96 Y HA -0.297 4.257 4.550 0.005 0.000 0.285 96 Y C 2.302 178.286 175.900 0.139 0.000 1.176 96 Y CA 2.395 60.598 58.100 0.172 0.000 1.229 96 Y CB -0.689 37.936 38.460 0.275 0.000 0.975 96 Y HN 0.366 nan 8.280 nan 0.000 0.537 97 T N -0.903 113.788 114.554 0.230 0.000 2.701 97 T HA -0.164 4.189 4.350 0.005 0.000 0.263 97 T C 2.044 176.719 174.700 -0.041 0.000 1.040 97 T CA 1.773 63.912 62.100 0.065 0.000 1.147 97 T CB -0.396 68.494 68.868 0.037 0.000 0.865 97 T HN 0.382 nan 8.240 nan 0.000 0.426 98 S N 1.660 117.377 115.700 0.029 0.000 2.400 98 S HA 0.013 4.487 4.470 0.005 0.000 0.232 98 S C 1.993 176.629 174.600 0.060 0.000 1.025 98 S CA 0.800 59.058 58.200 0.097 0.000 0.993 98 S CB -0.502 62.733 63.200 0.058 0.000 0.808 98 S HN 0.371 nan 8.310 nan 0.000 0.478 99 L N 0.178 121.345 121.223 -0.093 0.000 2.265 99 L HA -0.107 4.236 4.340 0.005 0.000 0.215 99 L C 1.754 178.434 176.870 -0.318 0.000 1.117 99 L CA 1.303 56.015 54.840 -0.214 0.000 0.782 99 L CB -0.509 41.330 42.059 -0.367 0.000 0.914 99 L HN 0.420 nan 8.230 nan 0.000 0.441 100 H N -1.181 117.784 119.070 -0.175 0.000 2.586 100 H HA 0.169 4.728 4.556 0.005 0.000 0.273 100 H C 1.641 176.825 175.328 -0.240 0.000 0.997 100 H CA 0.402 56.342 56.048 -0.180 0.000 1.177 100 H CB 0.585 30.178 29.762 -0.282 0.000 1.471 100 H HN 0.323 nan 8.280 nan 0.000 0.538 101 G N 0.811 109.444 108.800 -0.279 0.000 2.175 101 G HA2 -0.344 3.619 3.960 0.005 0.000 0.265 101 G HA3 -0.344 3.619 3.960 0.005 0.000 0.265 101 G C -0.260 174.342 174.900 -0.496 0.000 0.979 101 G CA 1.102 45.656 45.100 -0.910 0.000 0.663 101 G HN 0.597 nan 8.290 nan 0.000 0.533 102 Y N -3.340 116.705 120.300 -0.425 0.000 2.661 102 Y HA 0.610 5.164 4.550 0.005 0.000 0.339 102 Y C -0.620 175.128 175.900 -0.254 0.000 1.186 102 Y CA -3.467 54.403 58.100 -0.384 0.000 1.137 102 Y CB -0.122 38.099 38.460 -0.399 0.000 1.354 102 Y HN 0.171 nan 8.280 nan 0.000 0.469 103 F N 2.433 122.051 119.950 -0.553 0.000 2.602 103 F HA 0.321 4.851 4.527 0.005 0.000 0.367 103 F C 1.489 176.844 175.800 -0.742 0.000 1.126 103 F CA 0.861 58.577 58.000 -0.473 0.000 1.321 103 F CB 0.856 39.662 39.000 -0.324 0.000 1.094 103 F HN 0.609 nan 8.300 nan 0.000 0.594 104 V N -0.337 119.418 119.914 -0.265 0.000 2.996 104 V HA 0.068 4.192 4.120 0.005 0.000 0.235 104 V C 1.698 177.747 176.094 -0.075 0.000 1.205 104 V CA 0.301 62.374 62.300 -0.380 0.000 1.225 104 V CB -1.009 30.462 31.823 -0.586 0.000 0.995 104 V HN 0.645 nan 8.190 nan 0.000 0.484 105 F N 3.160 123.190 119.950 0.133 0.000 2.549 105 F HA 0.340 4.870 4.527 0.005 0.000 0.295 105 F C 1.639 177.496 175.800 0.094 0.000 1.124 105 F CA 1.363 59.429 58.000 0.109 0.000 1.482 105 F CB -0.752 38.313 39.000 0.108 0.000 1.108 105 F HN 0.636 nan 8.300 nan 0.000 0.602 106 G N -0.179 108.797 108.800 0.293 0.000 2.712 106 G HA2 -0.179 3.784 3.960 0.005 0.000 0.686 106 G HA3 -0.179 3.784 3.960 0.005 0.000 0.686 106 G C -2.076 172.922 174.900 0.163 0.000 1.321 106 G CA -0.909 44.329 45.100 0.229 0.000 0.813 106 G HN -0.039 nan 8.290 nan 0.000 0.599 107 P HA -0.094 nan 4.420 nan 0.000 0.223 107 P C 1.895 179.125 177.300 -0.116 0.000 1.140 107 P CA 2.051 64.951 63.100 -0.333 0.000 0.783 107 P CB 0.005 31.299 31.700 -0.677 0.000 0.759 108 T N -3.849 110.681 114.554 -0.039 0.000 3.427 108 T HA 0.115 4.468 4.350 0.005 0.000 0.256 108 T C 1.380 176.077 174.700 -0.005 0.000 1.172 108 T CA 1.030 63.115 62.100 -0.024 0.000 1.018 108 T CB -1.029 67.837 68.868 -0.004 0.000 0.981 108 T HN 0.161 nan 8.240 nan 0.000 0.555 109 G N -0.553 108.251 108.800 0.007 0.000 2.633 109 G HA2 0.016 3.979 3.960 0.005 0.000 0.198 109 G HA3 0.016 3.979 3.960 0.005 0.000 0.198 109 G C 1.282 176.144 174.900 -0.063 0.000 1.198 109 G CA 0.276 45.395 45.100 0.032 0.000 0.685 109 G HN 0.567 nan 8.290 nan 0.000 0.868 110 c N 1.601 120.045 118.600 -0.260 0.000 2.511 110 c HA 0.224 4.797 4.570 0.005 0.000 0.300 110 c C 1.835 175.879 174.090 -0.077 0.000 1.436 110 c CA 0.590 56.712 56.329 -0.344 0.000 1.628 110 c CB -1.782 40.448 42.510 -0.466 0.000 1.599 110 c HN 0.291 nan 8.230 nan 0.000 0.599 111 N N -0.073 118.595 118.700 -0.055 0.000 2.510 111 N HA 0.220 4.963 4.740 0.005 0.000 0.186 111 N C 1.585 177.033 175.510 -0.103 0.000 1.051 111 N CA 0.823 53.861 53.050 -0.021 0.000 0.877 111 N CB -0.180 38.284 38.487 -0.038 0.000 1.183 111 N HN 0.490 nan 8.380 nan 0.000 0.443 112 L N 0.573 121.765 121.223 -0.053 0.000 2.109 112 L HA 0.007 4.350 4.340 0.005 0.000 0.207 112 L C 2.266 179.235 176.870 0.164 0.000 1.086 112 L CA 0.940 55.797 54.840 0.029 0.000 0.760 112 L CB -0.296 41.891 42.059 0.213 0.000 0.910 112 L HN 0.097 nan 8.230 nan 0.000 0.437 113 E N 1.290 121.564 120.200 0.124 0.000 2.006 113 E HA -0.147 4.206 4.350 0.005 0.000 0.192 113 E C 2.131 178.719 176.600 -0.020 0.000 0.993 113 E CA 1.782 58.279 56.400 0.161 0.000 0.808 113 E CB -0.533 29.326 29.700 0.265 0.000 0.764 113 E HN 0.273 nan 8.360 nan 0.000 0.449 114 G N -0.496 108.164 108.800 -0.234 0.000 2.471 114 G HA2 -0.218 3.745 3.960 0.005 0.000 0.219 114 G HA3 -0.218 3.745 3.960 0.005 0.000 0.219 114 G C 1.521 175.672 174.900 -1.249 0.000 1.125 114 G CA 0.650 45.339 45.100 -0.684 0.000 0.775 114 G HN 0.328 nan 8.290 nan 0.000 0.548 115 F N 0.535 119.885 119.950 -1.000 0.000 2.147 115 F HA 0.290 4.821 4.527 0.006 0.000 0.291 115 F C 1.658 177.269 175.800 -0.315 0.000 1.093 115 F CA 0.132 57.765 58.000 -0.611 0.000 1.263 115 F CB -0.045 38.653 39.000 -0.503 0.000 1.036 115 F HN 0.048 nan 8.300 nan 0.000 0.481 116 F N 0.601 120.494 119.950 -0.095 0.000 2.788 116 F HA 0.163 4.693 4.527 0.005 0.000 0.300 116 F C 1.786 177.483 175.800 -0.171 0.000 1.229 116 F CA 0.474 58.402 58.000 -0.120 0.000 1.446 116 F CB -1.317 37.705 39.000 0.037 0.000 1.118 116 F HN 0.141 nan 8.300 nan 0.000 0.579 117 A N -1.189 121.607 122.820 -0.040 0.000 1.988 117 A HA 0.058 4.381 4.320 0.005 0.000 0.198 117 A C 2.151 179.741 177.584 0.009 0.000 1.507 117 A CA 0.734 52.778 52.037 0.011 0.000 0.901 117 A CB -0.622 18.390 19.000 0.020 0.000 1.007 117 A HN 0.188 nan 8.150 nan 0.000 0.502 118 T N 0.858 115.359 114.554 -0.088 0.000 2.746 118 T HA -0.130 4.223 4.350 0.005 0.000 0.267 118 T C 1.876 176.457 174.700 -0.198 0.000 1.039 118 T CA 1.686 63.732 62.100 -0.090 0.000 1.142 118 T CB -0.372 68.502 68.868 0.011 0.000 0.866 118 T HN 0.274 nan 8.240 nan 0.000 0.444 119 L N 1.177 122.201 121.223 -0.332 0.000 1.994 119 L HA 0.065 4.408 4.340 0.005 0.000 0.208 119 L C 2.679 179.413 176.870 -0.228 0.000 1.071 119 L CA 2.023 56.646 54.840 -0.361 0.000 0.745 119 L CB -1.005 40.734 42.059 -0.534 0.000 0.892 119 L HN 0.309 nan 8.230 nan 0.000 0.431 120 G N -1.462 107.266 108.800 -0.121 0.000 2.462 120 G HA2 -0.195 3.768 3.960 0.005 0.000 0.220 120 G HA3 -0.195 3.768 3.960 0.005 0.000 0.220 120 G C 1.414 176.304 174.900 -0.016 0.000 1.121 120 G CA 0.620 45.682 45.100 -0.064 0.000 0.758 120 G HN 0.605 nan 8.290 nan 0.000 0.559 121 G N 0.063 108.850 108.800 -0.021 0.000 2.426 121 G HA2 -0.004 3.960 3.960 0.005 0.000 0.214 121 G HA3 -0.004 3.960 3.960 0.005 0.000 0.214 121 G C 1.611 176.355 174.900 -0.260 0.000 1.156 121 G CA 0.575 45.577 45.100 -0.163 0.000 0.802 121 G HN 0.312 nan 8.290 nan 0.000 0.534 122 E N 0.540 120.603 120.200 -0.228 0.000 2.152 122 E HA 0.029 4.382 4.350 0.005 0.000 0.192 122 E C 2.407 178.963 176.600 -0.074 0.000 0.983 122 E CA 0.319 56.639 56.400 -0.134 0.000 0.818 122 E CB -0.051 29.606 29.700 -0.071 0.000 0.758 122 E HN 0.521 nan 8.360 nan 0.000 0.467 123 I N 0.245 120.695 120.570 -0.201 0.000 3.291 123 I HA -0.087 4.086 4.170 0.005 0.000 0.279 123 I C 1.895 177.908 176.117 -0.174 0.000 1.294 123 I CA 0.511 61.626 61.300 -0.308 0.000 1.428 123 I CB -0.006 37.601 38.000 -0.656 0.000 1.070 123 I HN -0.062 nan 8.210 nan 0.000 0.478 124 A N -0.006 122.756 122.820 -0.097 0.000 2.167 124 A HA 0.197 4.520 4.320 0.005 0.000 0.208 124 A C 2.067 179.573 177.584 -0.130 0.000 1.198 124 A CA -0.025 51.998 52.037 -0.022 0.000 0.863 124 A CB 0.015 19.094 19.000 0.131 0.000 0.904 124 A HN 0.347 nan 8.150 nan 0.000 0.484 125 L N -1.970 119.087 121.223 -0.276 0.000 2.168 125 L HA 0.011 4.354 4.340 0.005 0.000 0.203 125 L C 2.209 178.766 176.870 -0.522 0.000 1.078 125 L CA 0.993 55.398 54.840 -0.726 0.000 0.780 125 L CB -0.165 41.458 42.059 -0.726 0.000 0.939 125 L HN 0.660 nan 8.230 nan 0.000 0.451 126 W N -0.254 120.925 121.300 -0.200 0.000 2.418 126 W HA -0.098 4.565 4.660 0.005 0.000 0.292 126 W C 2.610 179.105 176.519 -0.040 0.000 1.213 126 W CA 0.725 58.020 57.345 -0.083 0.000 1.283 126 W CB -0.082 29.345 29.460 -0.056 0.000 1.119 126 W HN 0.019 nan 8.180 nan 0.000 0.542 127 S N 0.705 116.482 115.700 0.129 0.000 2.537 127 S HA -0.087 4.386 4.470 0.005 0.000 0.240 127 S C 1.593 176.198 174.600 0.009 0.000 0.981 127 S CA 0.730 58.970 58.200 0.068 0.000 0.948 127 S CB -0.311 62.889 63.200 -0.001 0.000 0.759 127 S HN 0.221 nan 8.310 nan 0.000 0.531 128 L N 0.035 121.223 121.223 -0.059 0.000 2.416 128 L HA 0.087 4.430 4.340 0.005 0.000 0.216 128 L C 1.917 178.749 176.870 -0.062 0.000 1.098 128 L CA 0.386 55.165 54.840 -0.101 0.000 0.840 128 L CB -0.145 41.769 42.059 -0.242 0.000 0.981 128 L HN 0.209 nan 8.230 nan 0.000 0.462 129 V N -0.775 119.132 119.914 -0.011 0.000 2.407 129 V HA -0.157 3.966 4.120 0.005 0.000 0.245 129 V C 2.248 178.361 176.094 0.032 0.000 1.041 129 V CA 1.059 63.381 62.300 0.037 0.000 1.040 129 V CB 0.052 31.998 31.823 0.207 0.000 0.671 129 V HN 0.186 nan 8.190 nan 0.000 0.455 130 V N -0.339 119.606 119.914 0.051 0.000 3.305 130 V HA -0.076 4.047 4.120 0.005 0.000 0.269 130 V C 2.003 178.072 176.094 -0.041 0.000 1.157 130 V CA 1.165 63.450 62.300 -0.024 0.000 1.157 130 V CB -0.150 31.683 31.823 0.017 0.000 0.772 130 V HN 0.402 nan 8.190 nan 0.000 0.498 131 L N -0.284 120.926 121.223 -0.020 0.000 2.470 131 L HA 0.402 4.745 4.340 0.005 0.000 0.219 131 L C 2.283 179.145 176.870 -0.013 0.000 1.071 131 L CA 1.587 56.410 54.840 -0.029 0.000 0.850 131 L CB -0.384 41.663 42.059 -0.021 0.000 1.040 131 L HN 0.175 nan 8.230 nan 0.000 0.475 132 A N -0.420 122.404 122.820 0.006 0.000 1.878 132 A HA -0.037 4.286 4.320 0.005 0.000 0.213 132 A C 2.168 179.793 177.584 0.068 0.000 1.192 132 A CA 1.310 53.373 52.037 0.044 0.000 0.619 132 A CB -0.586 18.442 19.000 0.048 0.000 0.837 132 A HN 0.305 nan 8.150 nan 0.000 0.446 133 I N -0.184 120.405 120.570 0.032 0.000 2.248 133 I HA -0.257 3.916 4.170 0.005 0.000 0.248 133 I C 2.617 178.758 176.117 0.040 0.000 1.107 133 I CA 1.608 62.937 61.300 0.048 0.000 1.373 133 I CB -0.188 37.790 38.000 -0.036 0.000 1.055 133 I HN 0.399 nan 8.210 nan 0.000 0.418 134 E N 0.996 121.161 120.200 -0.058 0.000 2.072 134 E HA -0.188 4.165 4.350 0.005 0.000 0.191 134 E C 2.248 178.792 176.600 -0.093 0.000 0.985 134 E CA 1.059 57.353 56.400 -0.176 0.000 0.801 134 E CB 0.082 29.636 29.700 -0.244 0.000 0.750 134 E HN 0.263 nan 8.360 nan 0.000 0.452 135 R N -0.254 120.240 120.500 -0.010 0.000 2.148 135 R HA -0.114 4.229 4.340 0.005 0.000 0.227 135 R C 2.112 178.443 176.300 0.052 0.000 1.103 135 R CA 0.711 56.823 56.100 0.021 0.000 0.983 135 R CB -1.184 29.137 30.300 0.036 0.000 0.874 135 R HN 0.327 nan 8.270 nan 0.000 0.451 136 Y N 0.547 120.836 120.300 -0.018 0.000 2.263 136 Y HA -0.080 4.473 4.550 0.005 0.000 0.292 136 Y C 1.600 177.511 175.900 0.018 0.000 1.130 136 Y CA 0.993 59.093 58.100 0.001 0.000 1.179 136 Y CB 0.232 38.705 38.460 0.022 0.000 0.998 136 Y HN -0.240 nan 8.280 nan 0.000 0.532 137 V N -0.263 119.635 119.914 -0.028 0.000 3.620 137 V HA -0.039 4.084 4.120 0.005 0.000 0.286 137 V C 0.984 177.092 176.094 0.024 0.000 1.288 137 V CA 0.839 63.112 62.300 -0.045 0.000 1.178 137 V CB -0.173 31.686 31.823 0.060 0.000 0.986 137 V HN 0.340 nan 8.190 nan 0.000 0.431 138 V N -2.249 117.662 119.914 -0.005 0.000 3.350 138 V HA 0.112 4.235 4.120 0.005 0.000 0.246 138 V C 1.868 177.963 176.094 0.002 0.000 1.363 138 V CA 0.619 62.959 62.300 0.067 0.000 1.162 138 V CB 1.109 33.011 31.823 0.132 0.000 0.947 138 V HN 0.296 nan 8.190 nan 0.000 0.454 139 V N 0.054 119.943 119.914 -0.042 0.000 2.273 139 V HA -0.143 3.980 4.120 0.005 0.000 0.242 139 V C 1.468 177.519 176.094 -0.071 0.000 1.035 139 V CA 2.048 64.322 62.300 -0.042 0.000 1.013 139 V CB -0.183 31.623 31.823 -0.028 0.000 0.652 139 V HN 0.670 nan 8.190 nan 0.000 0.452 140 C N 1.895 121.092 119.300 -0.172 0.000 2.352 140 C HA 0.339 4.803 4.460 0.005 0.000 0.321 140 C C 0.795 175.637 174.990 -0.246 0.000 1.407 140 C CA -1.495 57.428 59.018 -0.157 0.000 1.783 140 C CB -2.113 25.528 27.740 -0.165 0.000 2.698 140 C HN 0.648 nan 8.230 nan 0.000 0.555 141 K N 0.638 120.937 120.400 -0.168 0.000 2.539 141 K HA -0.117 4.206 4.320 0.005 0.000 0.271 141 K C -2.307 174.235 176.600 -0.097 0.000 1.004 141 K CA 0.258 56.473 56.287 -0.121 0.000 1.117 141 K CB 0.080 32.558 32.500 -0.037 0.000 0.815 141 K HN 0.183 nan 8.250 nan 0.000 0.481 142 P HA 0.033 nan 4.420 nan 0.000 0.273 142 P C 0.704 178.017 177.300 0.022 0.000 1.324 142 P CA -0.001 63.097 63.100 -0.004 0.000 0.728 142 P CB 0.174 31.901 31.700 0.045 0.000 1.614 143 M N -0.674 118.959 119.600 0.056 0.000 2.312 143 M HA 0.235 4.718 4.480 0.005 0.000 0.214 143 M C -0.086 176.233 176.300 0.031 0.000 0.803 143 M CA -0.333 54.998 55.300 0.051 0.000 1.831 143 M CB 0.266 32.913 32.600 0.077 0.000 1.114 143 M HN 0.099 nan 8.290 nan 0.000 0.892 144 S N 1.480 117.184 115.700 0.007 0.000 2.536 144 S HA -0.106 4.367 4.470 0.005 0.000 0.290 144 S C -0.404 174.057 174.600 -0.232 0.000 1.302 144 S CA 0.052 58.162 58.200 -0.151 0.000 1.037 144 S CB -0.627 62.409 63.200 -0.273 0.000 0.804 144 S HN 0.594 nan 8.310 nan 0.000 0.506 145 N N 1.450 119.958 118.700 -0.320 0.000 2.739 145 N HA 0.325 5.068 4.740 0.005 0.000 0.266 145 N C -0.837 174.473 175.510 -0.333 0.000 1.168 145 N CA -0.091 52.806 53.050 -0.255 0.000 1.055 145 N CB -0.319 38.058 38.487 -0.184 0.000 1.393 145 N HN 0.576 nan 8.380 nan 0.000 0.514 146 F N 0.625 120.552 119.950 -0.038 0.000 2.645 146 F HA 0.163 4.693 4.527 0.005 0.000 0.300 146 F C 0.493 176.259 175.800 -0.057 0.000 1.115 146 F CA -0.780 57.205 58.000 -0.025 0.000 1.355 146 F CB -0.261 38.727 39.000 -0.020 0.000 1.026 146 F HN 0.196 nan 8.300 nan 0.000 0.536 147 R N 1.149 121.638 120.500 -0.018 0.000 3.411 147 R HA -0.188 4.155 4.340 0.005 0.000 0.241 147 R C -0.296 175.848 176.300 -0.260 0.000 0.689 147 R CA -0.120 55.831 56.100 -0.250 0.000 1.022 147 R CB -1.578 28.508 30.300 -0.357 0.000 0.958 147 R HN 0.259 nan 8.270 nan 0.000 0.361 148 F N 0.722 120.701 119.950 0.049 0.000 2.547 148 F HA 0.112 4.642 4.527 0.005 0.000 0.386 148 F C 1.020 176.903 175.800 0.138 0.000 1.031 148 F CA 0.092 58.151 58.000 0.098 0.000 1.255 148 F CB -0.069 38.957 39.000 0.043 0.000 0.947 148 F HN 0.627 nan 8.300 nan 0.000 0.574 149 G N 1.975 110.956 108.800 0.302 0.000 2.489 149 G HA2 0.335 4.298 3.960 0.005 0.000 0.327 149 G HA3 0.335 4.298 3.960 0.005 0.000 0.327 149 G C 0.109 175.114 174.900 0.175 0.000 1.189 149 G CA -0.837 44.365 45.100 0.169 0.000 0.962 149 G HN 0.783 nan 8.290 nan 0.000 0.486 150 E N 0.128 120.407 120.200 0.131 0.000 2.279 150 E HA -0.261 4.093 4.350 0.005 0.000 0.205 150 E C 1.979 178.549 176.600 -0.051 0.000 1.028 150 E CA 1.175 57.622 56.400 0.078 0.000 0.830 150 E CB 0.055 29.834 29.700 0.133 0.000 0.736 150 E HN 0.438 nan 8.360 nan 0.000 0.478 151 N N 0.616 119.308 118.700 -0.012 0.000 1.997 151 N HA -0.178 4.565 4.740 0.005 0.000 0.198 151 N C 1.685 177.115 175.510 -0.133 0.000 1.063 151 N CA 1.589 54.578 53.050 -0.100 0.000 0.860 151 N CB -0.594 37.800 38.487 -0.155 0.000 1.063 151 N HN 0.351 nan 8.380 nan 0.000 0.424 152 H N 0.742 119.812 119.070 -0.001 0.000 2.518 152 H HA -0.020 4.539 4.556 0.006 0.000 0.294 152 H C 1.924 177.207 175.328 -0.075 0.000 1.083 152 H CA 1.100 57.137 56.048 -0.017 0.000 1.264 152 H CB -0.113 29.671 29.762 0.035 0.000 1.370 152 H HN 0.341 nan 8.280 nan 0.000 0.560 153 A N 0.996 123.797 122.820 -0.033 0.000 1.877 153 A HA -0.152 4.172 4.320 0.005 0.000 0.216 153 A C 2.122 179.560 177.584 -0.242 0.000 1.186 153 A CA 1.562 53.474 52.037 -0.208 0.000 0.620 153 A CB -0.313 18.388 19.000 -0.498 0.000 0.822 153 A HN 0.276 nan 8.150 nan 0.000 0.443 154 I N -0.196 120.219 120.570 -0.258 0.000 2.226 154 I HA -0.235 3.938 4.170 0.005 0.000 0.245 154 I C 2.468 178.568 176.117 -0.029 0.000 1.100 154 I CA 1.232 62.449 61.300 -0.140 0.000 1.374 154 I CB -1.497 36.439 38.000 -0.106 0.000 1.057 154 I HN 0.266 nan 8.210 nan 0.000 0.413 155 M N 0.897 120.477 119.600 -0.034 0.000 2.143 155 M HA -0.164 4.319 4.480 0.005 0.000 0.258 155 M C 2.284 178.625 176.300 0.069 0.000 1.071 155 M CA 2.006 57.314 55.300 0.013 0.000 1.088 155 M CB -2.025 30.572 32.600 -0.004 0.000 1.360 155 M HN 0.364 nan 8.290 nan 0.000 0.404 156 G N -1.143 107.678 108.800 0.035 0.000 2.539 156 G HA2 0.113 4.077 3.960 0.005 0.000 0.215 156 G HA3 0.113 4.077 3.960 0.005 0.000 0.215 156 G C 1.664 176.682 174.900 0.196 0.000 1.141 156 G CA 0.195 45.331 45.100 0.059 0.000 0.806 156 G HN 0.341 nan 8.290 nan 0.000 0.533 157 V N 1.348 121.345 119.914 0.139 0.000 2.488 157 V HA 0.013 4.136 4.120 0.005 0.000 0.246 157 V C 3.144 179.414 176.094 0.293 0.000 1.046 157 V CA 1.789 64.213 62.300 0.206 0.000 1.053 157 V CB -0.263 31.664 31.823 0.173 0.000 0.679 157 V HN 0.400 nan 8.190 nan 0.000 0.458 158 A N -1.057 121.893 122.820 0.216 0.000 2.168 158 A HA -0.106 4.217 4.320 0.005 0.000 0.215 158 A C 1.969 179.676 177.584 0.205 0.000 1.152 158 A CA 1.046 53.203 52.037 0.201 0.000 0.716 158 A CB -0.573 18.489 19.000 0.105 0.000 0.794 158 A HN 0.545 nan 8.150 nan 0.000 0.465 159 F N 1.605 121.590 119.950 0.058 0.000 2.163 159 F HA -0.141 4.389 4.527 0.005 0.000 0.297 159 F C 2.709 178.478 175.800 -0.052 0.000 1.094 159 F CA 2.259 60.246 58.000 -0.022 0.000 1.290 159 F CB -0.504 38.463 39.000 -0.054 0.000 1.017 159 F HN 0.316 nan 8.300 nan 0.000 0.483 160 T N -2.089 112.503 114.554 0.063 0.000 2.708 160 T HA -0.274 4.079 4.350 0.005 0.000 0.266 160 T C 1.836 176.414 174.700 -0.203 0.000 1.037 160 T CA 1.606 63.650 62.100 -0.094 0.000 1.146 160 T CB -1.342 67.511 68.868 -0.026 0.000 0.865 160 T HN 0.488 nan 8.240 nan 0.000 0.435 161 W N 1.326 122.585 121.300 -0.069 0.000 2.335 161 W HA -0.025 4.638 4.660 0.006 0.000 0.311 161 W C 2.718 179.163 176.519 -0.124 0.000 1.213 161 W CA 0.911 58.216 57.345 -0.068 0.000 1.274 161 W CB -1.050 28.389 29.460 -0.034 0.000 1.148 161 W HN 0.069 nan 8.180 nan 0.000 0.498 162 V N 0.278 120.220 119.914 0.047 0.000 2.214 162 V HA -0.411 3.712 4.120 0.005 0.000 0.247 162 V C 2.349 178.322 176.094 -0.202 0.000 1.051 162 V CA 2.059 64.309 62.300 -0.083 0.000 1.003 162 V CB -1.143 30.580 31.823 -0.167 0.000 0.635 162 V HN 0.113 nan 8.190 nan 0.000 0.447 163 M N -0.149 119.147 119.600 -0.508 0.000 2.108 163 M HA -0.214 4.269 4.480 0.005 0.000 0.257 163 M C 2.295 178.459 176.300 -0.227 0.000 1.071 163 M CA 2.417 57.347 55.300 -0.616 0.000 1.093 163 M CB -1.577 30.096 32.600 -1.544 0.000 1.345 163 M HN 0.473 nan 8.290 nan 0.000 0.403 164 A N -0.587 122.139 122.820 -0.157 0.000 2.070 164 A HA -0.074 4.249 4.320 0.005 0.000 0.220 164 A C 2.167 179.725 177.584 -0.042 0.000 1.159 164 A CA 0.981 53.002 52.037 -0.027 0.000 0.656 164 A CB -0.707 18.215 19.000 -0.129 0.000 0.800 164 A HN 0.519 nan 8.150 nan 0.000 0.453 165 L N -1.381 119.845 121.223 0.005 0.000 2.509 165 L HA 0.051 4.394 4.340 0.005 0.000 0.222 165 L C 2.629 179.561 176.870 0.104 0.000 1.123 165 L CA 0.539 55.429 54.840 0.084 0.000 0.856 165 L CB -0.225 41.918 42.059 0.140 0.000 0.985 165 L HN 0.396 nan 8.230 nan 0.000 0.456 166 A N -1.046 121.817 122.820 0.072 0.000 2.168 166 A HA -0.174 4.149 4.320 0.005 0.000 0.215 166 A C 2.314 180.002 177.584 0.173 0.000 1.152 166 A CA 1.257 53.398 52.037 0.174 0.000 0.716 166 A CB -0.611 18.553 19.000 0.273 0.000 0.794 166 A HN 0.558 nan 8.150 nan 0.000 0.465 167 C N -2.068 117.167 119.300 -0.109 0.000 2.469 167 C HA 0.514 4.978 4.460 0.005 0.000 0.309 167 C C 2.948 178.022 174.990 0.140 0.000 1.385 167 C CA 1.042 59.924 59.018 -0.226 0.000 1.890 167 C CB -0.632 26.766 27.740 -0.570 0.000 2.245 167 C HN 0.614 nan 8.230 nan 0.000 0.530 168 A N 0.739 123.613 122.820 0.090 0.000 1.874 168 A HA 0.325 4.648 4.320 0.005 0.000 0.214 168 A C 2.422 180.252 177.584 0.410 0.000 1.189 168 A CA 1.778 53.922 52.037 0.179 0.000 0.615 168 A CB -1.178 17.704 19.000 -0.198 0.000 0.830 168 A HN 0.807 nan 8.150 nan 0.000 0.443 169 A N 0.259 123.328 122.820 0.415 0.000 1.898 169 A HA 0.059 4.383 4.320 0.005 0.000 0.216 169 A C 0.209 177.898 177.584 0.174 0.000 1.181 169 A CA 1.604 53.844 52.037 0.338 0.000 0.620 169 A CB -1.654 17.495 19.000 0.249 0.000 0.819 169 A HN 0.405 nan 8.150 nan 0.000 0.442 170 P HA -0.203 nan 4.420 nan 0.000 0.218 170 P C -1.325 175.962 177.300 -0.022 0.000 1.165 170 P CA 2.599 65.857 63.100 0.263 0.000 0.922 170 P CB -0.901 31.192 31.700 0.654 0.000 0.794 171 P HA -0.109 nan 4.420 nan 0.000 0.225 171 P C 1.509 178.567 177.300 -0.403 0.000 1.148 171 P CA 1.049 63.731 63.100 -0.696 0.000 0.779 171 P CB -0.265 30.722 31.700 -1.189 0.000 0.780 172 L N 0.345 121.450 121.223 -0.198 0.000 2.313 172 L HA -0.045 4.298 4.340 0.005 0.000 0.214 172 L C 2.318 179.132 176.870 -0.092 0.000 1.119 172 L CA 0.952 55.729 54.840 -0.104 0.000 0.809 172 L CB -0.297 41.713 42.059 -0.081 0.000 0.933 172 L HN -0.143 nan 8.230 nan 0.000 0.449 173 V N -4.801 115.075 119.914 -0.063 0.000 3.431 173 V HA 0.553 4.676 4.120 0.005 0.000 0.253 173 V C 1.310 177.390 176.094 -0.022 0.000 1.184 173 V CA 0.715 62.992 62.300 -0.038 0.000 1.104 173 V CB 0.213 32.028 31.823 -0.014 0.000 0.799 173 V HN 0.331 nan 8.190 nan 0.000 0.462 174 G N -1.703 107.085 108.800 -0.018 0.000 2.834 174 G HA2 -0.152 3.811 3.960 0.005 0.000 0.217 174 G HA3 -0.152 3.811 3.960 0.005 0.000 0.217 174 G C -0.547 174.417 174.900 0.107 0.000 0.974 174 G CA -0.109 45.002 45.100 0.019 0.000 0.826 174 G HN 0.434 nan 8.290 nan 0.000 0.584 175 W N 2.369 123.570 121.300 -0.164 0.000 2.147 175 W HA 0.709 5.372 4.660 0.005 0.000 0.325 175 W C 0.519 176.765 176.519 -0.455 0.000 0.855 175 W CA -0.246 57.015 57.345 -0.141 0.000 1.642 175 W CB -0.231 29.226 29.460 -0.006 0.000 1.750 175 W HN 0.634 nan 8.180 nan 0.000 0.359 176 S N 1.200 116.715 115.700 -0.309 0.000 4.107 176 S HA -0.051 4.422 4.470 0.005 0.000 0.631 176 S C -0.971 173.406 174.600 -0.371 0.000 1.830 176 S CA 0.500 58.409 58.200 -0.485 0.000 3.593 176 S CB -1.011 61.445 63.200 -1.240 0.000 0.253 176 S HN 0.903 nan 8.310 nan 0.000 0.700 177 R N -0.303 119.889 120.500 -0.514 0.000 4.969 177 R HA 0.230 4.573 4.340 0.005 0.000 0.252 177 R C -2.270 173.842 176.300 -0.314 0.000 0.937 177 R CA -0.817 55.060 56.100 -0.371 0.000 1.204 177 R CB -1.027 29.164 30.300 -0.182 0.000 1.269 177 R HN 0.479 nan 8.270 nan 0.000 0.655 178 Y N 2.593 122.851 120.300 -0.071 0.000 2.365 178 Y HA 0.564 5.117 4.550 0.005 0.000 0.340 178 Y C 0.825 176.770 175.900 0.075 0.000 1.016 178 Y CA -0.589 57.511 58.100 0.000 0.000 1.196 178 Y CB 0.889 39.361 38.460 0.020 0.000 1.167 178 Y HN 0.516 nan 8.280 nan 0.000 0.509 179 I N 5.452 126.216 120.570 0.323 0.000 2.892 179 I HA 0.562 4.735 4.170 0.005 0.000 0.306 179 I C -2.776 173.628 176.117 0.478 0.000 1.078 179 I CA -3.044 58.486 61.300 0.383 0.000 1.032 179 I CB 2.873 41.078 38.000 0.343 0.000 1.229 179 I HN 0.283 nan 8.210 nan 0.000 0.435 180 P HA 0.137 nan 4.420 nan 0.000 0.267 180 P C -1.393 176.134 177.300 0.378 0.000 1.205 180 P CA 0.201 63.600 63.100 0.499 0.000 0.765 180 P CB 0.447 32.401 31.700 0.423 0.000 0.828 181 E N 1.480 121.934 120.200 0.423 0.000 2.232 181 E HA 0.365 4.718 4.350 0.005 0.000 0.265 181 E C 1.403 178.209 176.600 0.343 0.000 1.001 181 E CA -0.525 56.171 56.400 0.493 0.000 0.870 181 E CB 0.681 30.748 29.700 0.613 0.000 1.175 181 E HN 0.510 nan 8.360 nan 0.000 0.407 182 G N 1.767 110.810 108.800 0.405 0.000 2.767 182 G HA2 -0.406 3.557 3.960 0.005 0.000 0.360 182 G HA3 -0.406 3.557 3.960 0.005 0.000 0.360 182 G C 0.912 175.908 174.900 0.159 0.000 1.050 182 G CA 1.459 46.747 45.100 0.314 0.000 0.914 182 G HN 0.585 nan 8.290 nan 0.000 0.805 183 M N 1.495 121.128 119.600 0.054 0.000 2.633 183 M HA 0.095 4.578 4.480 0.005 0.000 0.226 183 M C 0.471 176.750 176.300 -0.035 0.000 1.137 183 M CA 0.685 55.934 55.300 -0.084 0.000 1.020 183 M CB 0.052 32.416 32.600 -0.393 0.000 1.675 183 M HN 0.461 nan 8.290 nan 0.000 0.500 184 Q N -1.475 118.335 119.800 0.017 0.000 2.463 184 Q HA -0.231 4.112 4.340 0.005 0.000 0.299 184 Q C 0.108 175.928 176.000 -0.300 0.000 1.353 184 Q CA 0.651 56.419 55.803 -0.058 0.000 0.828 184 Q CB -2.917 25.759 28.738 -0.102 0.000 1.157 184 Q HN 0.665 nan 8.270 nan 0.000 0.436 185 C N -0.792 118.393 119.300 -0.193 0.000 3.935 185 C HA 0.276 4.739 4.460 0.005 0.000 0.301 185 C C 0.341 175.378 174.990 0.079 0.000 1.874 185 C CA 0.290 59.153 59.018 -0.258 0.000 1.723 185 C CB 0.444 28.148 27.740 -0.059 0.000 3.192 185 C HN 0.619 nan 8.230 nan 0.000 0.577 186 S N -0.457 115.361 115.700 0.195 0.000 2.720 186 S HA 0.559 5.032 4.470 0.005 0.000 0.278 186 S C -1.035 173.768 174.600 0.339 0.000 1.172 186 S CA -0.286 58.038 58.200 0.207 0.000 1.019 186 S CB 0.290 63.525 63.200 0.059 0.000 1.049 186 S HN 0.252 nan 8.310 nan 0.000 0.483 187 c N 3.034 121.864 118.600 0.383 0.000 2.341 187 c HA 0.988 5.562 4.570 0.005 0.000 0.338 187 c C 1.018 175.266 174.090 0.264 0.000 1.257 187 c CA 0.312 56.868 56.329 0.379 0.000 1.883 187 c CB 0.460 43.185 42.510 0.357 0.000 2.334 187 c HN 1.187 nan 8.230 nan 0.000 0.524 188 G N 3.071 112.079 108.800 0.348 0.000 2.695 188 G HA2 0.559 4.522 3.960 0.005 0.000 0.290 188 G HA3 0.559 4.522 3.960 0.005 0.000 0.290 188 G C -0.794 174.221 174.900 0.192 0.000 1.410 188 G CA -0.606 44.704 45.100 0.351 0.000 0.844 188 G HN 0.546 nan 8.290 nan 0.000 0.478 189 I N 0.885 121.508 120.570 0.089 0.000 2.996 189 I HA -0.097 4.076 4.170 0.005 0.000 0.311 189 I C 0.608 176.277 176.117 -0.748 0.000 1.219 189 I CA 0.093 61.222 61.300 -0.284 0.000 1.452 189 I CB 0.381 38.349 38.000 -0.054 0.000 1.319 189 I HN 0.467 nan 8.210 nan 0.000 0.564 190 D N 6.144 126.327 120.400 -0.362 0.000 2.662 190 D HA -0.057 4.586 4.640 0.005 0.000 0.228 190 D C 0.784 176.962 176.300 -0.204 0.000 1.090 190 D CA 0.148 54.030 54.000 -0.197 0.000 1.118 190 D CB -0.311 40.480 40.800 -0.015 0.000 1.129 190 D HN 0.284 nan 8.370 nan 0.000 0.472 191 Y N 0.175 120.372 120.300 -0.172 0.000 2.578 191 Y HA -0.003 4.551 4.550 0.006 0.000 0.297 191 Y C 0.903 176.736 175.900 -0.113 0.000 1.176 191 Y CA 0.019 58.005 58.100 -0.189 0.000 1.315 191 Y CB -0.858 37.412 38.460 -0.316 0.000 1.031 191 Y HN 0.315 nan 8.280 nan 0.000 0.524 192 Y N 0.028 120.420 120.300 0.154 0.000 2.197 192 Y HA 0.063 4.617 4.550 0.006 0.000 0.281 192 Y C 1.511 177.344 175.900 -0.112 0.000 1.099 192 Y CA 0.197 58.296 58.100 -0.001 0.000 1.092 192 Y CB -0.876 37.550 38.460 -0.056 0.000 1.028 192 Y HN -0.215 nan 8.280 nan 0.000 0.489 193 T N 2.577 117.204 114.554 0.122 0.000 2.882 193 T HA 0.134 4.488 4.350 0.005 0.000 0.287 193 T C -1.964 172.824 174.700 0.147 0.000 1.014 193 T CA -1.115 61.039 62.100 0.089 0.000 1.049 193 T CB 1.213 70.156 68.868 0.126 0.000 1.001 193 T HN -0.020 nan 8.240 nan 0.000 0.525 194 P HA 0.070 nan 4.420 nan 0.000 0.235 194 P C 0.259 177.661 177.300 0.170 0.000 1.177 194 P CA 0.269 63.446 63.100 0.128 0.000 0.785 194 P CB -0.094 31.647 31.700 0.068 0.000 0.885 195 H N 0.409 119.520 119.070 0.068 0.000 3.076 195 H HA -0.228 4.331 4.556 0.005 0.000 0.318 195 H C 0.659 176.026 175.328 0.066 0.000 1.068 195 H CA 1.359 57.442 56.048 0.059 0.000 1.223 195 H CB 0.262 30.057 29.762 0.056 0.000 1.065 195 H HN 0.004 nan 8.280 nan 0.000 0.662 196 E N 0.407 120.252 120.200 -0.592 0.000 2.603 196 E HA 0.095 4.448 4.350 0.005 0.000 0.218 196 E C 0.808 177.213 176.600 -0.325 0.000 0.878 196 E CA 0.355 56.578 56.400 -0.296 0.000 1.348 196 E CB 0.526 30.131 29.700 -0.159 0.000 1.318 196 E HN 0.632 nan 8.360 nan 0.000 0.673 197 E N 0.083 119.881 120.200 -0.670 0.000 2.485 197 E HA 0.016 4.369 4.350 0.005 0.000 0.194 197 E C 0.581 177.193 176.600 0.020 0.000 1.098 197 E CA 1.049 57.314 56.400 -0.226 0.000 0.878 197 E CB 0.109 29.764 29.700 -0.074 0.000 0.939 197 E HN 0.282 nan 8.360 nan 0.000 0.503 198 T N -4.559 110.040 114.554 0.075 0.000 3.412 198 T HA 0.054 4.408 4.350 0.005 0.000 0.305 198 T C 0.172 175.037 174.700 0.275 0.000 0.892 198 T CA -0.500 61.719 62.100 0.198 0.000 0.936 198 T CB -0.111 68.881 68.868 0.208 0.000 1.202 198 T HN 0.006 nan 8.240 nan 0.000 0.621 199 N N 2.239 121.058 118.700 0.198 0.000 2.714 199 N HA -0.199 4.544 4.740 0.005 0.000 0.250 199 N C 0.739 176.416 175.510 0.279 0.000 1.117 199 N CA 0.859 54.059 53.050 0.251 0.000 0.719 199 N CB -1.791 36.917 38.487 0.368 0.000 1.081 199 N HN 0.457 nan 8.380 nan 0.000 0.557 200 N N 1.132 119.967 118.700 0.224 0.000 2.231 200 N HA -0.244 4.499 4.740 0.005 0.000 0.199 200 N C 1.260 176.942 175.510 0.287 0.000 0.965 200 N CA 2.056 55.233 53.050 0.212 0.000 0.919 200 N CB -0.133 38.489 38.487 0.226 0.000 1.067 200 N HN 0.615 nan 8.380 nan 0.000 0.583 201 E N 0.051 120.449 120.200 0.330 0.000 2.274 201 E HA -0.057 4.296 4.350 0.005 0.000 0.194 201 E C 1.950 178.791 176.600 0.402 0.000 0.996 201 E CA 0.906 57.577 56.400 0.450 0.000 0.840 201 E CB -0.144 29.730 29.700 0.289 0.000 0.772 201 E HN 0.560 nan 8.360 nan 0.000 0.491 202 S N 1.542 117.451 115.700 0.348 0.000 2.317 202 S HA -0.147 4.326 4.470 0.005 0.000 0.212 202 S C 2.015 176.783 174.600 0.279 0.000 1.030 202 S CA 0.526 58.956 58.200 0.384 0.000 0.970 202 S CB -1.067 62.448 63.200 0.526 0.000 0.928 202 S HN 0.258 nan 8.310 nan 0.000 0.451 203 F N 3.103 122.966 119.950 -0.143 0.000 2.111 203 F HA -0.206 4.324 4.527 0.006 0.000 0.300 203 F C 2.101 177.689 175.800 -0.354 0.000 1.088 203 F CA 1.696 59.124 58.000 -0.953 0.000 1.243 203 F CB -0.797 37.239 39.000 -1.606 0.000 0.996 203 F HN 0.079 nan 8.300 nan 0.000 0.483 204 V N 1.191 121.075 119.914 -0.051 0.000 2.233 204 V HA -0.338 3.785 4.120 0.005 0.000 0.247 204 V C 2.383 178.384 176.094 -0.155 0.000 1.050 204 V CA 2.518 64.726 62.300 -0.154 0.000 1.010 204 V CB -0.638 30.994 31.823 -0.319 0.000 0.637 204 V HN 0.437 nan 8.190 nan 0.000 0.444 205 I N -1.020 119.586 120.570 0.059 0.000 2.830 205 I HA -0.181 3.992 4.170 0.005 0.000 0.263 205 I C 2.308 178.473 176.117 0.079 0.000 1.230 205 I CA 1.196 62.594 61.300 0.164 0.000 1.480 205 I CB -0.507 37.654 38.000 0.269 0.000 1.095 205 I HN 0.468 nan 8.210 nan 0.000 0.455 206 Y N 2.113 122.355 120.300 -0.096 0.000 2.070 206 Y HA -0.315 4.238 4.550 0.005 0.000 0.279 206 Y C 2.588 178.404 175.900 -0.140 0.000 1.134 206 Y CA 1.845 59.893 58.100 -0.087 0.000 1.113 206 Y CB -0.665 37.691 38.460 -0.173 0.000 0.981 206 Y HN 0.097 nan 8.280 nan 0.000 0.487 207 M N -0.827 118.073 119.600 -1.167 0.000 2.108 207 M HA -0.284 4.199 4.480 0.005 0.000 0.257 207 M C 1.768 177.755 176.300 -0.522 0.000 1.071 207 M CA 2.333 56.987 55.300 -1.077 0.000 1.093 207 M CB -0.598 31.341 32.600 -1.102 0.000 1.345 207 M HN 0.370 nan 8.290 nan 0.000 0.403 208 F N 0.071 119.818 119.950 -0.338 0.000 2.113 208 F HA -0.130 4.401 4.527 0.006 0.000 0.297 208 F C 2.326 178.070 175.800 -0.093 0.000 1.103 208 F CA 1.516 59.399 58.000 -0.195 0.000 1.248 208 F CB -0.812 38.064 39.000 -0.207 0.000 0.999 208 F HN -0.055 nan 8.300 nan 0.000 0.475 209 V N -1.281 118.683 119.914 0.083 0.000 2.427 209 V HA -0.199 3.925 4.120 0.005 0.000 0.248 209 V C 1.976 178.041 176.094 -0.048 0.000 1.051 209 V CA 1.358 63.684 62.300 0.043 0.000 1.048 209 V CB -0.369 31.492 31.823 0.063 0.000 0.666 209 V HN 0.138 nan 8.190 nan 0.000 0.456 210 V N -1.054 118.748 119.914 -0.188 0.000 3.471 210 V HA 0.083 4.206 4.120 0.005 0.000 0.258 210 V C 1.312 177.058 176.094 -0.581 0.000 1.192 210 V CA 0.715 62.813 62.300 -0.337 0.000 1.116 210 V CB -0.429 31.168 31.823 -0.377 0.000 0.792 210 V HN 0.634 nan 8.190 nan 0.000 0.459 211 H N -2.483 116.515 119.070 -0.120 0.000 2.475 211 H HA 0.321 4.880 4.556 0.006 0.000 0.276 211 H C 0.652 175.882 175.328 -0.163 0.000 1.126 211 H CA 0.096 56.044 56.048 -0.166 0.000 1.023 211 H CB 0.971 30.619 29.762 -0.189 0.000 1.669 211 H HN 0.435 nan 8.280 nan 0.000 0.573 212 F N -0.160 119.638 119.950 -0.254 0.000 1.772 212 F HA 0.075 4.605 4.527 0.005 0.000 0.237 212 F C 1.369 177.065 175.800 -0.174 0.000 1.224 212 F CA -0.176 57.721 58.000 -0.172 0.000 1.315 212 F CB -0.239 38.773 39.000 0.020 0.000 1.872 212 F HN -0.167 nan 8.300 nan 0.000 0.307 213 I N 2.037 122.584 120.570 -0.038 0.000 2.036 213 I HA -0.287 3.886 4.170 0.005 0.000 0.231 213 I C 2.444 178.456 176.117 -0.175 0.000 1.044 213 I CA 1.951 63.180 61.300 -0.119 0.000 1.315 213 I CB -1.523 36.465 38.000 -0.019 0.000 1.051 213 I HN 0.243 nan 8.210 nan 0.000 0.391 214 I N 1.077 121.575 120.570 -0.121 0.000 2.074 214 I HA -0.304 3.869 4.170 0.005 0.000 0.238 214 I C -0.270 175.725 176.117 -0.203 0.000 1.037 214 I CA 2.218 63.460 61.300 -0.097 0.000 1.301 214 I CB -1.979 36.021 38.000 -0.001 0.000 1.016 214 I HN 0.173 nan 8.210 nan 0.000 0.400 215 P HA -0.220 nan 4.420 nan 0.000 0.219 215 P C 1.792 178.784 177.300 -0.513 0.000 1.153 215 P CA 1.709 64.290 63.100 -0.864 0.000 0.865 215 P CB -0.009 30.942 31.700 -1.250 0.000 0.788 216 L N -1.776 119.193 121.223 -0.423 0.000 2.049 216 L HA -0.071 4.272 4.340 0.005 0.000 0.203 216 L C 2.412 179.211 176.870 -0.118 0.000 1.074 216 L CA 1.046 55.700 54.840 -0.309 0.000 0.749 216 L CB -0.856 40.970 42.059 -0.387 0.000 0.907 216 L HN -0.122 nan 8.230 nan 0.000 0.439 217 I N -0.141 120.381 120.570 -0.081 0.000 2.367 217 I HA -0.315 3.858 4.170 0.005 0.000 0.256 217 I C 2.202 178.332 176.117 0.022 0.000 1.132 217 I CA 1.119 62.435 61.300 0.027 0.000 1.397 217 I CB -0.250 37.744 38.000 -0.011 0.000 1.074 217 I HN 0.121 nan 8.210 nan 0.000 0.435 218 V N 0.346 120.239 119.914 -0.035 0.000 2.649 218 V HA -0.135 3.989 4.120 0.005 0.000 0.248 218 V C 2.113 178.219 176.094 0.020 0.000 1.054 218 V CA 1.171 63.451 62.300 -0.033 0.000 1.073 218 V CB -0.103 31.707 31.823 -0.022 0.000 0.699 218 V HN 0.308 nan 8.190 nan 0.000 0.463 219 I N -0.594 119.975 120.570 -0.001 0.000 2.193 219 I HA -0.161 4.012 4.170 0.005 0.000 0.240 219 I C 2.373 178.579 176.117 0.148 0.000 1.084 219 I CA 1.601 62.919 61.300 0.029 0.000 1.365 219 I CB -0.461 37.497 38.000 -0.071 0.000 1.064 219 I HN 0.330 nan 8.210 nan 0.000 0.410 220 F N 1.912 121.847 119.950 -0.025 0.000 2.095 220 F HA -0.311 4.219 4.527 0.004 0.000 0.298 220 F C 2.301 178.165 175.800 0.107 0.000 1.104 220 F CA 1.366 59.368 58.000 0.002 0.000 1.232 220 F CB -0.935 38.026 39.000 -0.065 0.000 0.987 220 F HN 0.022 nan 8.300 nan 0.000 0.475 221 F N 0.635 120.416 119.950 -0.281 0.000 2.120 221 F HA -0.261 4.269 4.527 0.005 0.000 0.300 221 F C 2.218 177.848 175.800 -0.283 0.000 1.095 221 F CA 2.080 59.847 58.000 -0.389 0.000 1.249 221 F CB -0.777 38.049 39.000 -0.290 0.000 0.995 221 F HN 0.022 nan 8.300 nan 0.000 0.480 222 C N -0.401 118.898 119.300 -0.000 0.000 2.576 222 C HA 0.036 4.499 4.460 0.005 0.000 0.267 222 C C 2.113 177.138 174.990 0.059 0.000 1.364 222 C CA -0.196 58.812 59.018 -0.016 0.000 1.723 222 C CB -2.247 25.531 27.740 0.064 0.000 1.778 222 C HN 0.638 nan 8.230 nan 0.000 0.572 223 Y N 2.469 122.726 120.300 -0.072 0.000 2.134 223 Y HA 0.151 4.703 4.550 0.005 0.000 0.283 223 Y C 2.402 178.285 175.900 -0.029 0.000 1.108 223 Y CA 1.924 60.021 58.100 -0.004 0.000 1.096 223 Y CB -1.038 37.475 38.460 0.088 0.000 1.005 223 Y HN 0.201 nan 8.280 nan 0.000 0.487 224 G N 0.235 109.024 108.800 -0.018 0.000 2.586 224 G HA2 -0.335 3.628 3.960 0.005 0.000 0.218 224 G HA3 -0.335 3.628 3.960 0.005 0.000 0.218 224 G C 1.433 176.249 174.900 -0.141 0.000 1.216 224 G CA 1.264 46.298 45.100 -0.109 0.000 0.786 224 G HN 0.447 nan 8.290 nan 0.000 0.583 225 Q N 0.202 119.913 119.800 -0.148 0.000 2.250 225 Q HA -0.169 4.175 4.340 0.005 0.000 0.215 225 Q C 2.333 178.339 176.000 0.010 0.000 1.002 225 Q CA 0.999 56.780 55.803 -0.038 0.000 0.910 225 Q CB -0.708 28.078 28.738 0.081 0.000 0.939 225 Q HN 0.552 nan 8.270 nan 0.000 0.416 226 L N 0.642 121.831 121.223 -0.056 0.000 2.855 226 L HA -0.042 4.301 4.340 0.005 0.000 0.257 226 L C 1.042 177.844 176.870 -0.114 0.000 1.206 226 L CA -0.074 54.717 54.840 -0.081 0.000 1.042 226 L CB 0.033 42.014 42.059 -0.131 0.000 1.321 226 L HN -0.041 nan 8.230 nan 0.000 0.417 227 V N -3.088 116.792 119.914 -0.058 0.000 3.113 227 V HA -0.081 4.043 4.120 0.005 0.000 0.252 227 V C 1.307 177.416 176.094 0.025 0.000 1.681 227 V CA -0.107 62.167 62.300 -0.044 0.000 1.042 227 V CB -0.037 31.742 31.823 -0.074 0.000 0.922 227 V HN 0.245 nan 8.190 nan 0.000 0.407 228 F N 2.340 122.241 119.950 -0.081 0.000 2.069 228 F HA -0.219 4.310 4.527 0.004 0.000 0.298 228 F C 2.232 177.998 175.800 -0.057 0.000 1.113 228 F CA 2.870 60.832 58.000 -0.064 0.000 1.214 228 F CB -0.454 38.507 39.000 -0.065 0.000 0.978 228 F HN 0.106 nan 8.300 nan 0.000 0.474 229 T N 0.048 114.625 114.554 0.037 0.000 2.821 229 T HA -0.074 4.279 4.350 0.005 0.000 0.267 229 T C 1.559 176.204 174.700 -0.092 0.000 1.046 229 T CA 1.282 63.342 62.100 -0.067 0.000 1.139 229 T CB -0.488 68.384 68.868 0.006 0.000 0.871 229 T HN 0.049 nan 8.240 nan 0.000 0.454 230 V N 2.176 122.054 119.914 -0.061 0.000 3.366 230 V HA 0.129 4.252 4.120 0.005 0.000 0.325 230 V C 0.883 176.930 176.094 -0.079 0.000 1.168 230 V CA 0.794 63.059 62.300 -0.059 0.000 1.348 230 V CB -1.362 30.432 31.823 -0.047 0.000 1.069 230 V HN 0.313 nan 8.190 nan 0.000 0.416 231 K N 0.435 120.761 120.400 -0.123 0.000 2.780 231 K HA 0.183 4.506 4.320 0.005 0.000 0.285 231 K C 1.509 177.990 176.600 -0.198 0.000 2.287 231 K CA 0.298 56.496 56.287 -0.148 0.000 1.226 231 K CB -0.084 32.321 32.500 -0.157 0.000 2.852 231 K HN -0.051 nan 8.250 nan 0.000 0.573 232 E N -0.006 119.999 120.200 -0.325 0.000 2.162 232 E HA 0.191 4.544 4.350 0.005 0.000 0.193 232 E C 0.981 177.351 176.600 -0.383 0.000 0.953 232 E CA 0.694 56.893 56.400 -0.336 0.000 0.849 232 E CB 0.205 29.694 29.700 -0.351 0.000 0.810 232 E HN 0.406 nan 8.360 nan 0.000 0.470 233 A N 0.463 122.894 122.820 -0.648 0.000 2.276 233 A HA 0.082 4.405 4.320 0.005 0.000 0.205 233 A C 1.580 179.081 177.584 -0.138 0.000 1.234 233 A CA 1.211 53.035 52.037 -0.355 0.000 0.797 233 A CB -0.470 18.421 19.000 -0.182 0.000 0.769 233 A HN 0.333 nan 8.150 nan 0.000 0.491 234 A N -1.893 120.835 122.820 -0.153 0.000 2.226 234 A HA 0.600 4.923 4.320 0.005 0.000 0.207 234 A C 2.047 179.586 177.584 -0.075 0.000 1.293 234 A CA 1.000 52.985 52.037 -0.088 0.000 0.968 234 A CB -0.462 18.489 19.000 -0.081 0.000 1.044 234 A HN 0.821 nan 8.150 nan 0.000 0.493 235 A N 0.098 122.863 122.820 -0.092 0.000 1.897 235 A HA -0.118 4.206 4.320 0.005 0.000 0.215 235 A C 2.030 179.582 177.584 -0.053 0.000 1.181 235 A CA 1.630 53.626 52.037 -0.069 0.000 0.620 235 A CB -0.428 18.527 19.000 -0.076 0.000 0.821 235 A HN 0.555 nan 8.150 nan 0.000 0.443 236 Q N -0.664 119.102 119.800 -0.057 0.000 2.137 236 Q HA -0.056 4.287 4.340 0.005 0.000 0.198 236 Q C 1.266 177.250 176.000 -0.027 0.000 0.960 236 Q CA 0.949 56.730 55.803 -0.036 0.000 0.847 236 Q CB -0.036 28.684 28.738 -0.030 0.000 0.915 236 Q HN 0.698 nan 8.270 nan 0.000 0.448 237 Q N 1.155 120.937 119.800 -0.030 0.000 2.265 237 Q HA 0.021 4.364 4.340 0.005 0.000 0.217 237 Q C -0.859 175.127 176.000 -0.025 0.000 0.916 237 Q CA -0.189 55.601 55.803 -0.021 0.000 0.948 237 Q CB 0.036 28.765 28.738 -0.016 0.000 1.020 237 Q HN 0.304 nan 8.270 nan 0.000 0.462 238 Q N 1.513 121.297 119.800 -0.027 0.000 3.060 238 Q HA -0.229 4.114 4.340 0.005 0.000 0.114 238 Q C -0.917 175.069 176.000 -0.023 0.000 1.595 238 Q CA 0.940 56.728 55.803 -0.025 0.000 0.389 238 Q CB -0.501 28.224 28.738 -0.022 0.000 0.684 238 Q HN 0.330 nan 8.270 nan 0.000 0.355 239 E N 1.583 121.768 120.200 -0.024 0.000 2.235 239 E HA 0.258 4.611 4.350 0.005 0.000 0.252 239 E C -0.444 176.146 176.600 -0.017 0.000 0.886 239 E CA -0.507 55.881 56.400 -0.020 0.000 0.767 239 E CB 1.346 31.033 29.700 -0.021 0.000 1.205 239 E HN 0.611 nan 8.360 nan 0.000 0.421 240 S N 1.298 116.990 115.700 -0.013 0.000 2.561 240 S HA -0.006 4.467 4.470 0.005 0.000 0.294 240 S C 1.080 175.675 174.600 -0.008 0.000 1.294 240 S CA -0.062 58.132 58.200 -0.011 0.000 1.055 240 S CB 1.199 64.394 63.200 -0.008 0.000 0.819 240 S HN 0.634 nan 8.310 nan 0.000 0.503 241 A N 2.620 125.435 122.820 -0.008 0.000 2.255 241 A HA 0.157 4.480 4.320 0.005 0.000 0.206 241 A C 1.704 179.287 177.584 -0.002 0.000 1.193 241 A CA 0.692 52.725 52.037 -0.007 0.000 0.794 241 A CB -0.828 18.167 19.000 -0.008 0.000 0.794 241 A HN 0.876 nan 8.150 nan 0.000 0.481 242 T N -1.199 113.354 114.554 -0.000 0.000 3.060 242 T HA 0.058 4.411 4.350 0.005 0.000 0.249 242 T C 1.443 176.148 174.700 0.008 0.000 1.079 242 T CA 1.399 63.501 62.100 0.004 0.000 1.013 242 T CB 0.190 69.059 68.868 0.003 0.000 0.975 242 T HN 0.477 nan 8.240 nan 0.000 0.518 243 T N 0.547 115.105 114.554 0.007 0.000 2.978 243 T HA 0.117 4.470 4.350 0.005 0.000 0.248 243 T C 1.416 176.123 174.700 0.013 0.000 1.018 243 T CA -0.040 62.067 62.100 0.012 0.000 1.026 243 T CB 0.214 69.088 68.868 0.010 0.000 1.032 243 T HN 0.035 nan 8.240 nan 0.000 0.485 244 Q N 1.096 120.899 119.800 0.005 0.000 2.307 244 Q HA 0.154 4.497 4.340 0.005 0.000 0.216 244 Q C 1.218 177.221 176.000 0.006 0.000 0.931 244 Q CA 0.588 56.392 55.803 0.002 0.000 0.953 244 Q CB 0.117 28.851 28.738 -0.008 0.000 1.006 244 Q HN 0.444 nan 8.270 nan 0.000 0.472 245 K N -2.153 118.255 120.400 0.013 0.000 2.544 245 K HA 0.213 4.536 4.320 0.005 0.000 0.213 245 K C 1.197 177.812 176.600 0.025 0.000 1.392 245 K CA 0.666 56.963 56.287 0.016 0.000 0.980 245 K CB 0.536 33.044 32.500 0.013 0.000 1.177 245 K HN 0.053 nan 8.250 nan 0.000 0.570 246 A N 0.679 123.517 122.820 0.030 0.000 1.944 246 A HA 0.133 4.457 4.320 0.005 0.000 0.207 246 A C 1.529 179.141 177.584 0.047 0.000 1.265 246 A CA 0.267 52.329 52.037 0.042 0.000 0.712 246 A CB -0.088 18.938 19.000 0.044 0.000 0.915 246 A HN 0.157 nan 8.150 nan 0.000 0.470 247 E N 0.032 120.257 120.200 0.042 0.000 2.333 247 E HA -0.150 4.203 4.350 0.005 0.000 0.198 247 E C 1.563 178.183 176.600 0.034 0.000 1.007 247 E CA 0.953 57.380 56.400 0.045 0.000 0.845 247 E CB 0.048 29.771 29.700 0.039 0.000 0.766 247 E HN 0.627 nan 8.360 nan 0.000 0.507 248 K N 0.615 121.031 120.400 0.028 0.000 2.348 248 K HA -0.015 4.308 4.320 0.005 0.000 0.194 248 K C 1.832 178.450 176.600 0.030 0.000 1.052 248 K CA 0.106 56.405 56.287 0.020 0.000 1.004 248 K CB 0.347 32.853 32.500 0.010 0.000 0.873 248 K HN -0.064 nan 8.250 nan 0.000 0.523 249 E N 0.437 120.661 120.200 0.039 0.000 2.268 249 E HA -0.114 4.239 4.350 0.005 0.000 0.195 249 E C 1.235 177.872 176.600 0.062 0.000 0.995 249 E CA 0.872 57.302 56.400 0.050 0.000 0.836 249 E CB 0.332 30.064 29.700 0.054 0.000 0.763 249 E HN 0.099 nan 8.360 nan 0.000 0.491 250 V N 0.053 120.002 119.914 0.059 0.000 2.685 250 V HA -0.099 4.024 4.120 0.005 0.000 0.244 250 V C 2.174 178.297 176.094 0.048 0.000 1.054 250 V CA 1.580 63.917 62.300 0.063 0.000 1.076 250 V CB -0.079 31.783 31.823 0.065 0.000 0.725 250 V HN 0.255 nan 8.190 nan 0.000 0.467 251 T N 0.108 114.683 114.554 0.034 0.000 2.881 251 T HA -0.161 4.192 4.350 0.005 0.000 0.270 251 T C 2.033 176.746 174.700 0.023 0.000 1.068 251 T CA 1.367 63.478 62.100 0.018 0.000 1.131 251 T CB -0.160 68.707 68.868 -0.001 0.000 0.871 251 T HN 0.412 nan 8.240 nan 0.000 0.479 252 R N 0.262 120.783 120.500 0.035 0.000 2.055 252 R HA 0.184 4.527 4.340 0.005 0.000 0.226 252 R C 2.560 178.900 176.300 0.068 0.000 1.135 252 R CA 1.045 57.173 56.100 0.046 0.000 0.959 252 R CB -0.354 29.973 30.300 0.046 0.000 0.854 252 R HN 0.319 nan 8.270 nan 0.000 0.431 253 M N 0.686 120.331 119.600 0.075 0.000 2.065 253 M HA -0.209 4.275 4.480 0.005 0.000 0.259 253 M C 2.105 178.458 176.300 0.088 0.000 1.071 253 M CA 1.731 57.086 55.300 0.091 0.000 1.109 253 M CB -0.084 32.578 32.600 0.102 0.000 1.313 253 M HN 0.000 nan 8.290 nan 0.000 0.408 254 V N 0.676 120.633 119.914 0.071 0.000 2.324 254 V HA -0.338 3.785 4.120 0.005 0.000 0.250 254 V C 2.275 178.431 176.094 0.103 0.000 1.060 254 V CA 2.159 64.501 62.300 0.070 0.000 1.042 254 V CB -0.680 31.174 31.823 0.052 0.000 0.650 254 V HN 0.546 nan 8.190 nan 0.000 0.450 255 I N -0.763 119.872 120.570 0.108 0.000 2.361 255 I HA -0.206 3.967 4.170 0.005 0.000 0.251 255 I C 2.003 178.222 176.117 0.169 0.000 1.133 255 I CA 1.170 62.568 61.300 0.163 0.000 1.413 255 I CB -0.029 38.034 38.000 0.106 0.000 1.073 255 I HN 0.257 nan 8.210 nan 0.000 0.424 256 I N -0.191 120.457 120.570 0.129 0.000 3.226 256 I HA -0.099 4.074 4.170 0.005 0.000 0.277 256 I C 2.156 178.353 176.117 0.133 0.000 1.243 256 I CA 1.052 62.424 61.300 0.119 0.000 1.459 256 I CB -0.384 37.677 38.000 0.101 0.000 1.093 256 I HN 0.269 nan 8.210 nan 0.000 0.453 257 M N -0.412 119.278 119.600 0.150 0.000 2.447 257 M HA -0.052 4.431 4.480 0.005 0.000 0.264 257 M C 2.060 178.490 176.300 0.217 0.000 1.095 257 M CA 0.915 56.334 55.300 0.198 0.000 1.125 257 M CB 0.112 32.803 32.600 0.151 0.000 1.389 257 M HN -0.023 nan 8.290 nan 0.000 0.459 258 V N -0.130 119.880 119.914 0.162 0.000 2.446 258 V HA -0.148 3.975 4.120 0.005 0.000 0.244 258 V C 2.069 178.257 176.094 0.157 0.000 1.039 258 V CA 1.255 63.635 62.300 0.134 0.000 1.045 258 V CB -0.380 31.502 31.823 0.099 0.000 0.681 258 V HN 0.347 nan 8.190 nan 0.000 0.459 259 I N 1.003 121.647 120.570 0.124 0.000 2.142 259 I HA -0.215 3.958 4.170 0.005 0.000 0.240 259 I C 2.701 178.870 176.117 0.086 0.000 1.078 259 I CA 1.609 62.960 61.300 0.086 0.000 1.343 259 I CB -0.527 37.517 38.000 0.074 0.000 1.046 259 I HN 0.254 nan 8.210 nan 0.000 0.405 260 A N 0.103 122.965 122.820 0.070 0.000 1.986 260 A HA -0.287 4.037 4.320 0.005 0.000 0.220 260 A C 2.224 179.817 177.584 0.016 0.000 1.171 260 A CA 1.703 53.703 52.037 -0.062 0.000 0.640 260 A CB -1.006 17.919 19.000 -0.125 0.000 0.811 260 A HN 0.510 nan 8.150 nan 0.000 0.451 261 F N -0.047 119.965 119.950 0.103 0.000 2.293 261 F HA 0.067 4.597 4.527 0.005 0.000 0.297 261 F C 1.687 177.613 175.800 0.209 0.000 1.089 261 F CA 1.185 59.325 58.000 0.234 0.000 1.377 261 F CB -0.054 39.063 39.000 0.195 0.000 1.051 261 F HN 0.115 nan 8.300 nan 0.000 0.511 262 L N -0.399 120.993 121.223 0.282 0.000 2.395 262 L HA -0.092 4.251 4.340 0.005 0.000 0.218 262 L C 2.243 179.179 176.870 0.109 0.000 1.130 262 L CA 0.450 55.405 54.840 0.192 0.000 0.826 262 L CB -0.361 41.775 42.059 0.129 0.000 0.941 262 L HN 0.187 nan 8.230 nan 0.000 0.451 263 I N -0.929 119.681 120.570 0.066 0.000 2.277 263 I HA -0.304 3.870 4.170 0.005 0.000 0.243 263 I C 2.732 178.932 176.117 0.138 0.000 1.094 263 I CA 1.048 62.393 61.300 0.075 0.000 1.393 263 I CB -0.116 37.904 38.000 0.034 0.000 1.078 263 I HN 0.442 nan 8.210 nan 0.000 0.417 264 C N 0.409 119.688 119.300 -0.036 0.000 2.489 264 C HA -0.175 4.288 4.460 0.005 0.000 0.279 264 C C 2.632 177.443 174.990 -0.298 0.000 1.266 264 C CA 0.481 59.329 59.018 -0.283 0.000 1.707 264 C CB -1.248 26.202 27.740 -0.484 0.000 2.059 264 C HN 0.618 nan 8.230 nan 0.000 0.481 265 W N -0.048 121.098 121.300 -0.257 0.000 2.494 265 W HA 0.163 4.826 4.660 0.005 0.000 0.286 265 W C 2.275 178.806 176.519 0.020 0.000 1.218 265 W CA -0.130 57.083 57.345 -0.221 0.000 1.313 265 W CB -0.488 28.597 29.460 -0.625 0.000 1.105 265 W HN 0.143 nan 8.180 nan 0.000 0.561 266 L N 0.805 122.204 121.223 0.294 0.000 2.021 266 L HA -0.202 4.141 4.340 0.005 0.000 0.215 266 L C -0.523 176.468 176.870 0.202 0.000 1.074 266 L CA 2.259 57.274 54.840 0.292 0.000 0.760 266 L CB -2.330 39.861 42.059 0.221 0.000 0.889 266 L HN -0.167 nan 8.230 nan 0.000 0.433 267 P HA -0.261 nan 4.420 nan 0.000 0.215 267 P C 1.604 178.968 177.300 0.106 0.000 1.157 267 P CA 1.431 64.598 63.100 0.111 0.000 0.874 267 P CB -0.228 31.559 31.700 0.144 0.000 0.790 268 Y N 0.525 120.861 120.300 0.059 0.000 2.193 268 Y HA -0.249 4.304 4.550 0.005 0.000 0.285 268 Y C 2.254 178.154 175.900 0.000 0.000 1.166 268 Y CA 1.630 59.754 58.100 0.040 0.000 1.181 268 Y CB -1.053 37.471 38.460 0.107 0.000 0.976 268 Y HN -0.126 nan 8.280 nan 0.000 0.520 269 A N 0.050 122.880 122.820 0.018 0.000 1.873 269 A HA -0.041 4.282 4.320 0.005 0.000 0.215 269 A C 2.555 180.064 177.584 -0.125 0.000 1.186 269 A CA 1.485 53.442 52.037 -0.133 0.000 0.616 269 A CB -1.715 17.204 19.000 -0.136 0.000 0.823 269 A HN 0.573 nan 8.150 nan 0.000 0.442 270 G N -0.564 108.204 108.800 -0.054 0.000 2.550 270 G HA2 -0.200 3.763 3.960 0.005 0.000 0.222 270 G HA3 -0.200 3.763 3.960 0.005 0.000 0.222 270 G C 1.422 176.274 174.900 -0.079 0.000 1.113 270 G CA 1.688 46.770 45.100 -0.031 0.000 0.748 270 G HN 0.380 nan 8.290 nan 0.000 0.585 271 V N 0.771 120.541 119.914 -0.241 0.000 2.436 271 V HA 0.156 4.279 4.120 0.005 0.000 0.240 271 V C 3.195 179.127 176.094 -0.271 0.000 1.040 271 V CA 1.359 63.433 62.300 -0.378 0.000 1.052 271 V CB -0.820 30.586 31.823 -0.695 0.000 0.707 271 V HN 0.435 nan 8.190 nan 0.000 0.469 272 A N 0.169 122.700 122.820 -0.482 0.000 1.940 272 A HA -0.322 4.001 4.320 0.005 0.000 0.221 272 A C 2.109 179.492 177.584 -0.334 0.000 1.190 272 A CA 2.614 54.244 52.037 -0.679 0.000 0.647 272 A CB -0.777 17.430 19.000 -1.321 0.000 0.821 272 A HN 0.532 nan 8.150 nan 0.000 0.457 273 F N -1.190 118.571 119.950 -0.316 0.000 2.053 273 F HA -0.110 4.420 4.527 0.005 0.000 0.292 273 F C 2.151 177.952 175.800 0.002 0.000 1.125 273 F CA 1.510 59.374 58.000 -0.227 0.000 1.193 273 F CB -1.111 37.682 39.000 -0.345 0.000 0.996 273 F HN 0.354 nan 8.300 nan 0.000 0.470 274 Y N 1.020 121.186 120.300 -0.223 0.000 2.228 274 Y HA -0.301 4.252 4.550 0.005 0.000 0.285 274 Y C 2.179 178.044 175.900 -0.058 0.000 1.178 274 Y CA 1.950 59.939 58.100 -0.185 0.000 1.202 274 Y CB -0.611 37.830 38.460 -0.033 0.000 0.974 274 Y HN 0.220 nan 8.280 nan 0.000 0.527 275 I N -1.284 119.283 120.570 -0.005 0.000 2.076 275 I HA -0.345 3.828 4.170 0.005 0.000 0.237 275 I C 2.218 178.350 176.117 0.025 0.000 1.059 275 I CA 1.722 63.046 61.300 0.039 0.000 1.317 275 I CB -0.821 37.225 38.000 0.076 0.000 1.037 275 I HN 0.248 nan 8.210 nan 0.000 0.398 276 F N 2.254 122.117 119.950 -0.145 0.000 2.024 276 F HA -0.393 4.137 4.527 0.005 0.000 0.296 276 F C 2.987 178.672 175.800 -0.192 0.000 1.137 276 F CA 2.690 60.623 58.000 -0.113 0.000 1.200 276 F CB -1.123 37.836 39.000 -0.069 0.000 0.954 276 F HN 0.252 nan 8.300 nan 0.000 0.497 277 T N -2.375 111.960 114.554 -0.364 0.000 2.708 277 T HA -0.254 4.099 4.350 0.005 0.000 0.266 277 T C 1.478 175.900 174.700 -0.463 0.000 1.037 277 T CA 1.957 63.755 62.100 -0.502 0.000 1.146 277 T CB -1.043 67.460 68.868 -0.608 0.000 0.865 277 T HN 0.465 nan 8.240 nan 0.000 0.435 278 H N 1.679 120.448 119.070 -0.500 0.000 2.610 278 H HA 0.395 4.954 4.556 0.005 0.000 0.302 278 H C 0.445 175.627 175.328 -0.244 0.000 1.063 278 H CA -0.415 55.365 56.048 -0.447 0.000 1.159 278 H CB -0.542 28.703 29.762 -0.861 0.000 1.427 278 H HN 0.538 nan 8.280 nan 0.000 0.553 279 Q N 0.165 119.914 119.800 -0.085 0.000 2.310 279 Q HA 0.039 4.382 4.340 0.005 0.000 0.315 279 Q C 1.008 177.032 176.000 0.040 0.000 1.081 279 Q CA 1.198 57.008 55.803 0.012 0.000 0.981 279 Q CB 0.436 29.155 28.738 -0.032 0.000 1.184 279 Q HN 0.814 nan 8.270 nan 0.000 0.389 280 G N 1.385 110.249 108.800 0.106 0.000 2.175 280 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 280 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 280 G C -0.049 174.910 174.900 0.098 0.000 0.982 280 G CA 0.159 45.318 45.100 0.099 0.000 0.641 280 G HN 0.738 nan 8.290 nan 0.000 0.527 281 S N -0.172 115.612 115.700 0.141 0.000 2.448 281 S HA 0.575 5.048 4.470 0.005 0.000 0.320 281 S C 0.636 175.334 174.600 0.165 0.000 1.071 281 S CA -0.286 57.999 58.200 0.143 0.000 1.113 281 S CB 1.200 64.503 63.200 0.171 0.000 0.972 281 S HN 0.856 nan 8.310 nan 0.000 0.465 282 c N 4.538 123.174 118.600 0.060 0.000 2.431 282 c HA 0.309 4.882 4.570 0.005 0.000 0.397 282 c C 0.317 174.448 174.090 0.069 0.000 1.436 282 c CA 0.115 56.434 56.329 -0.017 0.000 1.596 282 c CB -2.330 40.168 42.510 -0.019 0.000 2.550 282 c HN 0.890 nan 8.230 nan 0.000 0.596 283 F N 0.662 120.613 119.950 0.003 0.000 2.741 283 F HA 0.741 5.272 4.527 0.006 0.000 0.313 283 F C -0.025 175.813 175.800 0.064 0.000 1.153 283 F CA -0.717 57.226 58.000 -0.094 0.000 0.931 283 F CB 0.472 39.257 39.000 -0.359 0.000 1.335 283 F HN 0.672 nan 8.300 nan 0.000 0.460 284 G N -0.596 108.466 108.800 0.438 0.000 2.613 284 G HA2 0.642 4.605 3.960 0.005 0.000 0.303 284 G HA3 0.642 4.605 3.960 0.005 0.000 0.303 284 G C -2.599 172.565 174.900 0.440 0.000 1.312 284 G CA -1.877 43.436 45.100 0.355 0.000 1.036 284 G HN 0.595 nan 8.290 nan 0.000 0.513 285 P HA 0.240 nan 4.420 nan 0.000 0.249 285 P C 0.300 177.672 177.300 0.120 0.000 1.544 285 P CA 0.261 63.476 63.100 0.191 0.000 0.932 285 P CB -0.022 31.706 31.700 0.048 0.000 1.524 286 I N -3.246 117.434 120.570 0.184 0.000 4.779 286 I HA 0.107 4.280 4.170 0.005 0.000 0.339 286 I C 1.489 177.702 176.117 0.161 0.000 1.293 286 I CA -0.140 61.217 61.300 0.095 0.000 1.324 286 I CB 0.006 38.024 38.000 0.029 0.000 1.424 286 I HN -0.209 nan 8.210 nan 0.000 0.489 287 F N 1.899 121.907 119.950 0.097 0.000 2.293 287 F HA -0.100 4.430 4.527 0.005 0.000 0.300 287 F C 1.971 177.776 175.800 0.009 0.000 1.086 287 F CA 1.510 59.529 58.000 0.031 0.000 1.375 287 F CB 0.304 39.319 39.000 0.026 0.000 1.045 287 F HN 0.097 nan 8.300 nan 0.000 0.516 288 M N -1.476 118.180 119.600 0.093 0.000 2.279 288 M HA 0.200 4.683 4.480 0.005 0.000 0.306 288 M C 1.281 177.712 176.300 0.219 0.000 0.965 288 M CA 0.769 56.115 55.300 0.077 0.000 1.038 288 M CB -0.511 32.252 32.600 0.272 0.000 1.636 288 M HN -0.141 nan 8.290 nan 0.000 0.574 289 T N 0.675 115.344 114.554 0.192 0.000 2.896 289 T HA 0.079 4.433 4.350 0.005 0.000 0.263 289 T C 1.690 176.514 174.700 0.207 0.000 1.050 289 T CA 1.126 63.356 62.100 0.217 0.000 1.140 289 T CB 0.029 68.918 68.868 0.034 0.000 0.877 289 T HN 0.224 nan 8.240 nan 0.000 0.457 290 I N 1.625 122.236 120.570 0.069 0.000 2.110 290 I HA -0.031 4.142 4.170 0.005 0.000 0.236 290 I C -0.646 175.558 176.117 0.145 0.000 1.068 290 I CA 1.124 62.444 61.300 0.033 0.000 1.333 290 I CB -2.515 35.450 38.000 -0.058 0.000 1.054 290 I HN 0.107 nan 8.210 nan 0.000 0.402 291 P HA -0.206 nan 4.420 nan 0.000 0.217 291 P C 1.669 179.127 177.300 0.265 0.000 1.158 291 P CA 2.469 65.702 63.100 0.222 0.000 0.887 291 P CB -0.022 31.764 31.700 0.143 0.000 0.792 292 A N -1.312 121.691 122.820 0.305 0.000 1.828 292 A HA -0.194 4.129 4.320 0.005 0.000 0.215 292 A C 2.012 179.524 177.584 -0.119 0.000 1.203 292 A CA 1.672 53.760 52.037 0.085 0.000 0.614 292 A CB -1.824 17.310 19.000 0.224 0.000 0.844 292 A HN 0.070 nan 8.150 nan 0.000 0.445 293 F N -1.127 118.788 119.950 -0.058 0.000 2.216 293 F HA -0.099 4.431 4.527 0.005 0.000 0.300 293 F C 1.977 177.717 175.800 -0.100 0.000 1.085 293 F CA 1.358 59.288 58.000 -0.118 0.000 1.326 293 F CB -0.668 38.184 39.000 -0.246 0.000 1.027 293 F HN 0.384 nan 8.300 nan 0.000 0.497 294 F N 0.864 120.784 119.950 -0.051 0.000 2.022 294 F HA 0.124 4.654 4.527 0.005 0.000 0.293 294 F C 1.897 177.616 175.800 -0.134 0.000 1.142 294 F CA 0.387 58.343 58.000 -0.073 0.000 1.177 294 F CB -1.203 37.744 39.000 -0.089 0.000 0.982 294 F HN -0.129 nan 8.300 nan 0.000 0.473 298 S N 1.105 116.727 115.700 -0.129 0.000 2.653 298 S HA 0.436 4.910 4.470 0.005 0.000 0.233 298 S C 1.269 175.802 174.600 -0.112 0.000 0.970 298 S CA 0.204 58.360 58.200 -0.073 0.000 0.947 298 S CB -0.349 62.920 63.200 0.116 0.000 0.771 298 S HN 1.122 nan 8.310 nan 0.000 0.538 299 A N -0.171 122.606 122.820 -0.072 0.000 2.795 299 A HA 0.730 5.053 4.320 0.005 0.000 0.282 299 A C 0.591 178.148 177.584 -0.045 0.000 0.964 299 A CA -0.272 51.723 52.037 -0.070 0.000 1.045 299 A CB 0.393 19.358 19.000 -0.057 0.000 1.174 299 A HN 0.383 nan 8.150 nan 0.000 0.493 300 V N -1.704 118.152 119.914 -0.097 0.000 3.602 300 V HA -0.021 4.103 4.120 0.005 0.000 0.186 300 V C 1.742 177.841 176.094 0.008 0.000 1.444 300 V CA 1.020 63.311 62.300 -0.015 0.000 1.221 300 V CB -1.072 30.772 31.823 0.035 0.000 1.180 300 V HN 0.672 nan 8.190 nan 0.000 0.554 301 Y N 1.320 121.633 120.300 0.022 0.000 2.352 301 Y HA 0.053 4.607 4.550 0.005 0.000 0.292 301 Y C 1.930 177.867 175.900 0.061 0.000 1.136 301 Y CA 1.580 59.702 58.100 0.036 0.000 1.227 301 Y CB -1.011 37.458 38.460 0.015 0.000 0.991 301 Y HN 0.214 nan 8.280 nan 0.000 0.545 302 N N 1.389 119.940 118.700 -0.249 0.000 2.142 302 N HA -0.062 4.681 4.740 0.005 0.000 0.186 302 N C -0.837 174.705 175.510 0.053 0.000 1.023 302 N CA 1.573 54.587 53.050 -0.059 0.000 0.852 302 N CB -1.373 36.981 38.487 -0.221 0.000 0.998 302 N HN 0.342 nan 8.380 nan 0.000 0.424 303 P HA -0.033 nan 4.420 nan 0.000 0.222 303 P C 1.593 179.029 177.300 0.226 0.000 1.147 303 P CA 0.567 63.759 63.100 0.154 0.000 0.790 303 P CB 0.203 31.967 31.700 0.107 0.000 0.780 304 V N -0.495 119.530 119.914 0.185 0.000 2.302 304 V HA -0.175 3.948 4.120 0.005 0.000 0.243 304 V C 2.289 178.505 176.094 0.204 0.000 1.036 304 V CA 1.386 63.797 62.300 0.186 0.000 1.020 304 V CB -1.010 30.913 31.823 0.166 0.000 0.657 304 V HN 0.049 nan 8.190 nan 0.000 0.453 305 I N -0.604 120.102 120.570 0.227 0.000 2.315 305 I HA -0.300 3.874 4.170 0.005 0.000 0.251 305 I C 2.444 178.705 176.117 0.240 0.000 1.125 305 I CA 1.903 63.330 61.300 0.212 0.000 1.392 305 I CB -0.390 37.746 38.000 0.227 0.000 1.065 305 I HN 0.396 nan 8.210 nan 0.000 0.424 306 Y N 1.380 121.727 120.300 0.078 0.000 2.314 306 Y HA -0.090 4.463 4.550 0.005 0.000 0.293 306 Y C 2.156 178.168 175.900 0.185 0.000 1.129 306 Y CA 1.266 59.390 58.100 0.040 0.000 1.201 306 Y CB -0.140 38.245 38.460 -0.125 0.000 0.999 306 Y HN 0.070 nan 8.280 nan 0.000 0.541 307 I N -0.855 119.848 120.570 0.222 0.000 3.427 307 I HA -0.128 4.045 4.170 0.005 0.000 0.288 307 I C 1.423 177.603 176.117 0.105 0.000 1.249 307 I CA 0.351 61.754 61.300 0.173 0.000 1.421 307 I CB -0.100 37.993 38.000 0.155 0.000 1.086 307 I HN 0.100 nan 8.210 nan 0.000 0.448 308 M N -0.152 119.523 119.600 0.125 0.000 2.428 308 M HA 0.231 4.714 4.480 0.005 0.000 0.239 308 M C 1.214 177.572 176.300 0.097 0.000 1.121 308 M CA 0.890 56.247 55.300 0.095 0.000 1.019 308 M CB 0.250 32.906 32.600 0.094 0.000 1.485 308 M HN 0.238 nan 8.290 nan 0.000 0.484 309 M N -1.471 118.204 119.600 0.125 0.000 2.314 309 M HA 0.217 4.700 4.480 0.005 0.000 0.383 309 M C 0.022 176.400 176.300 0.129 0.000 0.984 309 M CA 0.051 55.422 55.300 0.118 0.000 0.982 309 M CB 1.021 33.697 32.600 0.126 0.000 1.745 309 M HN -0.026 nan 8.290 nan 0.000 0.600 310 N N 1.661 120.442 118.700 0.136 0.000 2.640 310 N HA 0.178 4.921 4.740 0.005 0.000 0.262 310 N C 0.089 175.650 175.510 0.085 0.000 1.174 310 N CA 0.107 53.241 53.050 0.140 0.000 0.791 310 N CB 1.475 40.102 38.487 0.234 0.000 1.279 310 N HN 0.153 nan 8.380 nan 0.000 0.535 311 K N 1.948 122.380 120.400 0.053 0.000 2.001 311 K HA -0.243 4.080 4.320 0.005 0.000 0.214 311 K C 1.601 178.194 176.600 -0.012 0.000 1.050 311 K CA 1.716 58.010 56.287 0.011 0.000 0.934 311 K CB 0.081 32.589 32.500 0.014 0.000 0.718 311 K HN 0.586 nan 8.250 nan 0.000 0.443 312 Q N -0.206 119.607 119.800 0.021 0.000 2.047 312 Q HA -0.275 4.069 4.340 0.005 0.000 0.211 312 Q C 2.027 178.002 176.000 -0.043 0.000 1.005 312 Q CA 2.532 58.340 55.803 0.008 0.000 0.866 312 Q CB -0.441 28.330 28.738 0.054 0.000 0.938 312 Q HN 0.423 nan 8.270 nan 0.000 0.414 313 F N 1.077 120.937 119.950 -0.150 0.000 2.120 313 F HA -0.220 4.310 4.527 0.005 0.000 0.300 313 F C 2.456 178.079 175.800 -0.295 0.000 1.095 313 F CA 2.211 60.034 58.000 -0.295 0.000 1.249 313 F CB -0.377 38.263 39.000 -0.600 0.000 0.995 313 F HN 0.074 nan 8.300 nan 0.000 0.480 314 R N 0.348 120.605 120.500 -0.406 0.000 2.092 314 R HA -0.152 4.192 4.340 0.005 0.000 0.231 314 R C 1.986 178.089 176.300 -0.329 0.000 1.119 314 R CA 1.899 57.752 56.100 -0.411 0.000 0.970 314 R CB -0.562 29.641 30.300 -0.162 0.000 0.864 314 R HN 0.452 nan 8.270 nan 0.000 0.440 315 N N -0.837 117.730 118.700 -0.222 0.000 2.331 315 N HA -0.124 4.620 4.740 0.005 0.000 0.180 315 N C 1.466 176.874 175.510 -0.171 0.000 1.019 315 N CA 0.888 53.849 53.050 -0.150 0.000 0.881 315 N CB 0.046 38.483 38.487 -0.083 0.000 0.972 315 N HN 0.251 nan 8.380 nan 0.000 0.435 316 C N 0.329 119.464 119.300 -0.276 0.000 2.505 316 C HA 0.119 4.583 4.460 0.005 0.000 0.279 316 C C 2.676 177.433 174.990 -0.389 0.000 1.316 316 C CA -0.013 58.834 59.018 -0.285 0.000 1.720 316 C CB -0.635 26.790 27.740 -0.524 0.000 2.050 316 C HN 0.508 nan 8.230 nan 0.000 0.493 317 M N 0.548 119.770 119.600 -0.630 0.000 2.149 317 M HA -0.121 4.362 4.480 0.005 0.000 0.261 317 M C 1.690 177.829 176.300 -0.269 0.000 1.064 317 M CA 1.931 56.895 55.300 -0.560 0.000 1.102 317 M CB -0.164 31.922 32.600 -0.857 0.000 1.369 317 M HN 0.229 nan 8.290 nan 0.000 0.408 318 V N 0.053 119.833 119.914 -0.223 0.000 3.306 318 V HA -0.115 4.008 4.120 0.005 0.000 0.264 318 V C 1.927 177.981 176.094 -0.066 0.000 1.149 318 V CA 1.557 63.787 62.300 -0.117 0.000 1.143 318 V CB -0.547 31.216 31.823 -0.100 0.000 0.767 318 V HN 0.533 nan 8.190 nan 0.000 0.476 319 T N -0.895 113.624 114.554 -0.059 0.000 3.009 319 T HA -0.093 4.260 4.350 0.005 0.000 0.258 319 T C 1.998 176.709 174.700 0.019 0.000 1.063 319 T CA 1.505 63.602 62.100 -0.005 0.000 1.139 319 T CB -0.023 68.866 68.868 0.035 0.000 0.890 319 T HN 0.446 nan 8.240 nan 0.000 0.471 320 T N 2.557 117.133 114.554 0.037 0.000 2.668 320 T HA 0.074 4.427 4.350 0.005 0.000 0.262 320 T C 1.956 176.684 174.700 0.048 0.000 1.045 320 T CA 0.926 63.063 62.100 0.061 0.000 1.152 320 T CB -0.414 68.497 68.868 0.072 0.000 0.864 320 T HN 0.203 nan 8.240 nan 0.000 0.419 321 L N 0.334 121.576 121.223 0.032 0.000 1.976 321 L HA -0.084 4.260 4.340 0.005 0.000 0.209 321 L C 2.710 179.595 176.870 0.025 0.000 1.071 321 L CA 0.990 55.853 54.840 0.037 0.000 0.746 321 L CB -0.647 41.425 42.059 0.021 0.000 0.890 321 L HN 0.312 nan 8.230 nan 0.000 0.432 322 C N -0.717 118.588 119.300 0.009 0.000 2.485 322 C HA 0.047 4.510 4.460 0.005 0.000 0.283 322 C C 1.253 176.248 174.990 0.008 0.000 1.478 322 C CA -0.979 58.043 59.018 0.006 0.000 1.741 322 C CB -2.001 25.737 27.740 -0.004 0.000 1.675 322 C HN 0.722 nan 8.230 nan 0.000 0.573 323 C N -0.771 118.537 119.300 0.013 0.000 0.168 323 C HA 0.219 4.683 4.460 0.005 0.000 0.017 323 C C 1.540 176.529 174.990 -0.001 0.000 0.171 323 C CA 1.276 60.300 59.018 0.010 0.000 0.499 323 C CB -1.306 26.442 27.740 0.014 0.000 3.212 323 C HN 1.391 nan 8.230 nan 0.000 1.118 324 G N 4.333 113.127 108.800 -0.009 0.000 2.591 324 G HA2 -0.215 3.748 3.960 0.005 0.000 0.298 324 G HA3 -0.215 3.748 3.960 0.005 0.000 0.298 324 G C -0.305 174.586 174.900 -0.016 0.000 1.195 324 G CA 1.061 46.152 45.100 -0.015 0.000 0.989 324 G HN 1.247 nan 8.290 nan 0.000 0.551 325 K N 0.473 120.866 120.400 -0.012 0.000 2.349 325 K HA 0.399 4.723 4.320 0.005 0.000 0.243 325 K C 1.183 177.776 176.600 -0.011 0.000 1.058 325 K CA -0.514 55.766 56.287 -0.012 0.000 0.871 325 K CB 0.955 33.448 32.500 -0.012 0.000 1.337 325 K HN 0.475 nan 8.250 nan 0.000 0.469 326 N N 0.772 119.464 118.700 -0.015 0.000 2.106 326 N HA -0.270 4.473 4.740 0.005 0.000 0.168 326 N C -1.837 173.667 175.510 -0.011 0.000 0.802 326 N CA 2.935 55.975 53.050 -0.016 0.000 0.873 326 N CB -1.133 37.344 38.487 -0.017 0.000 0.986 326 N HN 0.691 nan 8.380 nan 0.000 1.000 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 nan 63.100 nan 0.000 0.800 327 P CB 0.000 nan 31.700 nan 0.000 0.726