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 1jlv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKINPQH DATA SEQUENCE CIPTLVDNGF ALWESRAICT YLAEKYGKDD KLYPKDPQKR AVVNQRLYFD DATA SEQUENCE MGTLYQRFAD YYYPQIFAKQ PANAENEKKM KDAVDFLNTF LDGHKYVAGD DATA SEQUENCE SLTIADLTVL ATVSTYDVAG FELAKYPHVA AWYERTRKEA PGAAINEAGI DATA SEQUENCE EEFRKYF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 D N 2.973 123.421 120.400 0.080 0.000 2.345 2 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 2 D C -1.516 174.850 176.300 0.111 0.000 1.108 2 D CA 0.447 54.456 54.000 0.016 0.000 0.894 2 D CB 1.592 42.370 40.800 -0.037 0.000 1.203 2 D HN 0.565 nan 8.370 nan 0.000 0.430 3 F N 2.936 122.777 119.950 -0.181 0.000 2.610 3 F HA 0.245 4.772 4.527 -0.000 0.000 0.355 3 F C -1.417 174.355 175.800 -0.048 0.000 1.140 3 F CA -0.970 56.992 58.000 -0.064 0.000 1.037 3 F CB 0.368 39.297 39.000 -0.118 0.000 1.287 3 F HN 0.144 nan 8.300 nan 0.000 0.457 4 Y N 7.184 127.412 120.300 -0.120 0.000 2.436 4 Y HA 0.382 4.931 4.550 -0.000 0.000 0.343 4 Y C -0.127 175.584 175.900 -0.316 0.000 1.008 4 Y CA 0.000 58.050 58.100 -0.083 0.000 1.241 4 Y CB 0.146 38.676 38.460 0.118 0.000 1.153 4 Y HN 0.628 nan 8.280 nan 0.000 0.521 5 Y N 1.241 121.324 120.300 -0.361 0.000 2.853 5 Y HA 0.798 5.348 4.550 -0.000 0.000 0.326 5 Y C -2.577 173.246 175.900 -0.127 0.000 1.384 5 Y CA -1.736 56.146 58.100 -0.363 0.000 1.077 5 Y CB 1.232 39.346 38.460 -0.576 0.000 1.395 5 Y HN 0.307 nan 8.280 nan 0.000 0.451 6 L N 2.882 123.749 121.223 -0.594 0.000 2.470 6 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 6 L C -2.072 174.636 176.870 -0.270 0.000 0.964 6 L CA -2.657 51.843 54.840 -0.567 0.000 0.839 6 L CB 2.324 44.261 42.059 -0.202 0.000 1.276 6 L HN 0.538 nan 8.230 nan 0.000 0.403 7 P HA -0.105 nan 4.420 nan 0.000 0.218 7 P C 1.079 178.507 177.300 0.214 0.000 1.148 7 P CA 1.520 64.737 63.100 0.194 0.000 0.822 7 P CB 0.350 32.158 31.700 0.181 0.000 0.784 8 G N -0.377 108.558 108.800 0.225 0.000 2.572 8 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 8 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 8 G C 0.760 175.851 174.900 0.318 0.000 1.133 8 G CA 0.045 45.366 45.100 0.368 0.000 0.791 8 G HN 0.392 nan 8.290 nan 0.000 0.538 9 S N 0.539 116.378 115.700 0.231 0.000 2.498 9 S HA 0.454 4.924 4.470 -0.000 0.000 0.281 9 S C 1.752 176.420 174.600 0.114 0.000 1.265 9 S CA 0.283 58.585 58.200 0.169 0.000 1.071 9 S CB 1.025 64.292 63.200 0.113 0.000 0.894 9 S HN 0.440 nan 8.310 nan 0.000 0.491 10 A N 8.364 131.214 122.820 0.051 0.000 1.865 10 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 10 A C -0.093 177.453 177.584 -0.063 0.000 1.191 10 A CA 1.396 53.410 52.037 -0.039 0.000 0.623 10 A CB -1.651 17.290 19.000 -0.099 0.000 0.826 10 A HN 0.791 nan 8.150 nan 0.000 0.444 11 P HA -0.110 nan 4.420 nan 0.000 0.220 11 P C 1.401 178.760 177.300 0.098 0.000 1.148 11 P CA 1.314 64.372 63.100 -0.070 0.000 0.803 11 P CB -0.380 31.263 31.700 -0.096 0.000 0.782 12 C N -0.237 119.166 119.300 0.172 0.000 2.466 12 C HA 0.036 4.496 4.460 -0.000 0.000 0.278 12 C C 2.927 178.140 174.990 0.371 0.000 1.288 12 C CA 0.516 59.763 59.018 0.382 0.000 1.722 12 C CB -1.572 26.394 27.740 0.377 0.000 2.017 12 C HN 0.241 nan 8.230 nan 0.000 0.488 13 R N 0.947 121.582 120.500 0.226 0.000 2.120 13 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 13 R C 2.321 178.674 176.300 0.088 0.000 1.123 13 R CA 1.433 57.624 56.100 0.152 0.000 0.975 13 R CB -0.371 29.999 30.300 0.117 0.000 0.866 13 R HN 0.565 nan 8.270 nan 0.000 0.446 14 A N 0.413 123.278 122.820 0.075 0.000 1.902 14 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 14 A C 2.258 179.858 177.584 0.027 0.000 1.181 14 A CA 1.341 53.404 52.037 0.043 0.000 0.623 14 A CB -0.373 18.640 19.000 0.021 0.000 0.818 14 A HN 0.128 nan 8.150 nan 0.000 0.443 15 V N -0.177 119.769 119.914 0.054 0.000 2.453 15 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 15 V C 2.576 178.560 176.094 -0.182 0.000 1.048 15 V CA 2.056 64.342 62.300 -0.023 0.000 1.049 15 V CB -0.849 31.027 31.823 0.088 0.000 0.672 15 V HN 0.625 nan 8.190 nan 0.000 0.457 16 Q N -0.760 118.931 119.800 -0.181 0.000 2.124 16 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 16 Q C 2.274 178.193 176.000 -0.134 0.000 0.977 16 Q CA 1.596 57.255 55.803 -0.240 0.000 0.850 16 Q CB -0.193 28.464 28.738 -0.135 0.000 0.901 16 Q HN 0.570 nan 8.270 nan 0.000 0.429 17 M N -0.492 119.071 119.600 -0.061 0.000 2.200 17 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 17 M C 2.049 178.324 176.300 -0.043 0.000 1.066 17 M CA 1.154 56.432 55.300 -0.035 0.000 1.127 17 M CB -0.093 32.509 32.600 0.004 0.000 1.379 17 M HN 0.144 nan 8.290 nan 0.000 0.420 18 T N 0.883 115.408 114.554 -0.049 0.000 2.777 18 T HA -0.059 4.290 4.350 -0.000 0.000 0.266 18 T C 1.921 176.581 174.700 -0.068 0.000 1.040 18 T CA 1.487 63.559 62.100 -0.046 0.000 1.141 18 T CB -0.263 68.579 68.868 -0.044 0.000 0.868 18 T HN 0.475 nan 8.240 nan 0.000 0.444 19 A N 1.544 124.295 122.820 -0.114 0.000 1.908 19 A HA 0.102 4.421 4.320 -0.000 0.000 0.218 19 A C 2.640 180.153 177.584 -0.117 0.000 1.181 19 A CA 1.908 53.860 52.037 -0.142 0.000 0.627 19 A CB -1.130 17.730 19.000 -0.234 0.000 0.818 19 A HN 0.505 nan 8.150 nan 0.000 0.445 20 A N -0.239 122.517 122.820 -0.105 0.000 1.933 20 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 20 A C 2.469 180.020 177.584 -0.055 0.000 1.175 20 A CA 2.030 54.020 52.037 -0.079 0.000 0.628 20 A CB -0.934 18.026 19.000 -0.066 0.000 0.814 20 A HN 1.084 nan 8.150 nan 0.000 0.444 21 A N -0.246 122.548 122.820 -0.043 0.000 1.972 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 21 A C 1.960 179.531 177.584 -0.022 0.000 1.169 21 A CA 1.928 53.950 52.037 -0.025 0.000 0.635 21 A CB -0.805 18.187 19.000 -0.013 0.000 0.810 21 A HN 1.181 nan 8.150 nan 0.000 0.446 22 V N -4.253 115.643 119.914 -0.030 0.000 3.542 22 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 22 V C 1.141 177.213 176.094 -0.037 0.000 1.364 22 V CA 0.389 62.680 62.300 -0.016 0.000 1.118 22 V CB -0.840 30.990 31.823 0.012 0.000 0.972 22 V HN 1.446 nan 8.190 nan 0.000 0.430 23 G N 0.516 109.281 108.800 -0.059 0.000 2.221 23 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.265 23 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.265 23 G C -0.071 174.757 174.900 -0.120 0.000 1.041 23 G CA 0.280 45.336 45.100 -0.074 0.000 0.807 23 G HN 0.857 nan 8.290 nan 0.000 0.502 24 V N 0.043 119.861 119.914 -0.161 0.000 2.394 24 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 24 V C 0.275 176.249 176.094 -0.200 0.000 1.031 24 V CA -0.783 61.370 62.300 -0.244 0.000 0.881 24 V CB 1.707 33.331 31.823 -0.332 0.000 0.982 24 V HN 0.363 nan 8.190 nan 0.000 0.451 25 E N 4.327 124.419 120.200 -0.180 0.000 2.259 25 E HA 0.531 4.880 4.350 -0.000 0.000 0.281 25 E C -0.817 175.690 176.600 -0.155 0.000 1.027 25 E CA -0.080 56.231 56.400 -0.148 0.000 0.838 25 E CB 1.132 30.768 29.700 -0.107 0.000 1.066 25 E HN 0.500 nan 8.360 nan 0.000 0.401 26 L N 3.100 124.219 121.223 -0.173 0.000 2.296 26 L HA 0.408 4.748 4.340 -0.000 0.000 0.286 26 L C -0.117 176.691 176.870 -0.105 0.000 1.023 26 L CA -0.583 54.155 54.840 -0.170 0.000 0.812 26 L CB 1.234 43.088 42.059 -0.341 0.000 1.223 26 L HN 0.420 nan 8.230 nan 0.000 0.421 27 N N 3.533 122.203 118.700 -0.051 0.000 2.415 27 N HA 0.213 4.953 4.740 -0.000 0.000 0.250 27 N C -0.861 174.633 175.510 -0.026 0.000 1.127 27 N CA -0.777 52.251 53.050 -0.036 0.000 0.945 27 N CB 0.545 39.017 38.487 -0.025 0.000 1.196 27 N HN 0.277 nan 8.380 nan 0.000 0.499 28 L N 3.318 124.523 121.223 -0.031 0.000 2.534 28 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 28 L C 0.396 177.314 176.870 0.080 0.000 1.178 28 L CA 0.687 55.525 54.840 -0.004 0.000 0.907 28 L CB 0.024 42.062 42.059 -0.036 0.000 1.164 28 L HN 0.329 nan 8.230 nan 0.000 0.482 29 K N 5.619 126.077 120.400 0.097 0.000 2.530 29 K HA 0.355 4.675 4.320 -0.000 0.000 0.230 29 K C -0.550 176.127 176.600 0.128 0.000 1.002 29 K CA -0.510 55.778 56.287 0.001 0.000 1.014 29 K CB 1.087 33.350 32.500 -0.394 0.000 1.286 29 K HN 0.477 nan 8.250 nan 0.000 0.480 30 L N 2.084 123.383 121.223 0.126 0.000 2.559 30 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 30 L C 0.129 176.954 176.870 -0.075 0.000 1.205 30 L CA 0.829 55.628 54.840 -0.069 0.000 0.907 30 L CB -0.043 41.975 42.059 -0.069 0.000 1.153 30 L HN 0.396 nan 8.230 nan 0.000 0.490 31 T N 3.317 117.780 114.554 -0.151 0.000 3.060 31 T HA 0.119 4.469 4.350 -0.000 0.000 0.367 31 T C 0.067 174.660 174.700 -0.179 0.000 1.229 31 T CA -0.491 61.518 62.100 -0.151 0.000 1.104 31 T CB 0.142 68.883 68.868 -0.211 0.000 1.083 31 T HN 0.530 nan 8.240 nan 0.000 0.524 32 N N 3.975 122.600 118.700 -0.124 0.000 2.406 32 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 32 N C 1.275 176.725 175.510 -0.101 0.000 1.203 32 N CA -0.404 52.583 53.050 -0.104 0.000 0.945 32 N CB 0.451 38.903 38.487 -0.058 0.000 1.165 32 N HN 0.518 nan 8.380 nan 0.000 0.485 33 L N 3.131 124.243 121.223 -0.185 0.000 2.093 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 33 L C 2.073 178.874 176.870 -0.116 0.000 1.085 33 L CA 0.785 55.451 54.840 -0.291 0.000 0.755 33 L CB -0.267 41.491 42.059 -0.501 0.000 0.904 33 L HN 0.725 nan 8.230 nan 0.000 0.435 34 M N -0.407 119.138 119.600 -0.091 0.000 2.549 34 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 34 M C 1.913 178.205 176.300 -0.013 0.000 1.076 34 M CA 1.049 56.325 55.300 -0.041 0.000 1.090 34 M CB -1.139 31.456 32.600 -0.007 0.000 1.418 34 M HN 0.257 nan 8.290 nan 0.000 0.486 35 A N -1.007 121.807 122.820 -0.010 0.000 2.390 35 A HA 0.523 4.843 4.320 -0.000 0.000 0.232 35 A C 1.535 179.116 177.584 -0.006 0.000 1.233 35 A CA 0.521 52.553 52.037 -0.009 0.000 0.907 35 A CB -0.369 18.622 19.000 -0.016 0.000 0.967 35 A HN 0.554 nan 8.150 nan 0.000 0.512 36 G N 0.344 109.167 108.800 0.039 0.000 2.179 36 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 36 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 36 G C 0.453 175.316 174.900 -0.062 0.000 1.010 36 G CA 0.658 45.760 45.100 0.004 0.000 0.736 36 G HN 0.658 nan 8.290 nan 0.000 0.513 37 E N -0.194 120.013 120.200 0.012 0.000 2.338 37 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 37 E C 1.907 178.401 176.600 -0.176 0.000 1.007 37 E CA 0.942 57.297 56.400 -0.076 0.000 0.849 37 E CB -0.203 29.451 29.700 -0.077 0.000 0.774 37 E HN 0.922 nan 8.360 nan 0.000 0.506 38 H N -0.443 118.432 119.070 -0.325 0.000 2.547 38 H HA 0.145 4.701 4.556 -0.000 0.000 0.266 38 H C 1.191 176.475 175.328 -0.074 0.000 0.988 38 H CA 0.350 56.136 56.048 -0.437 0.000 1.147 38 H CB -0.140 29.440 29.762 -0.302 0.000 1.365 38 H HN 0.151 nan 8.280 nan 0.000 0.589 39 M N 0.672 119.999 119.600 -0.455 0.000 2.412 39 M HA 0.193 4.673 4.480 -0.000 0.000 0.315 39 M C -0.158 176.044 176.300 -0.163 0.000 1.092 39 M CA -0.157 54.932 55.300 -0.353 0.000 0.974 39 M CB 0.890 33.151 32.600 -0.565 0.000 1.437 39 M HN -0.066 nan 8.290 nan 0.000 0.524 40 K N 1.036 121.382 120.400 -0.090 0.000 2.382 40 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 40 K C -1.807 174.791 176.600 -0.002 0.000 1.009 40 K CA -1.253 55.011 56.287 -0.039 0.000 0.970 40 K CB 0.334 32.826 32.500 -0.012 0.000 0.934 40 K HN -0.179 nan 8.250 nan 0.000 0.479 41 P HA -0.238 nan 4.420 nan 0.000 0.215 41 P C 0.389 177.683 177.300 -0.010 0.000 1.163 41 P CA 1.471 64.561 63.100 -0.018 0.000 0.894 41 P CB 0.241 31.931 31.700 -0.017 0.000 0.791 42 E N -1.936 118.272 120.200 0.013 0.000 2.160 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 42 E C 1.734 178.330 176.600 -0.005 0.000 0.991 42 E CA 0.969 57.379 56.400 0.017 0.000 0.810 42 E CB -1.012 28.719 29.700 0.052 0.000 0.742 42 E HN 0.274 nan 8.360 nan 0.000 0.466 43 F N 0.225 120.082 119.950 -0.154 0.000 2.234 43 F HA 0.054 4.581 4.527 -0.000 0.000 0.296 43 F C 1.655 177.314 175.800 -0.235 0.000 1.089 43 F CA 0.812 58.658 58.000 -0.256 0.000 1.343 43 F CB 0.009 38.853 39.000 -0.259 0.000 1.040 43 F HN -0.060 nan 8.300 nan 0.000 0.498 44 L N 0.036 121.181 121.223 -0.130 0.000 2.191 44 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 44 L C 2.181 178.905 176.870 -0.244 0.000 1.103 44 L CA 0.825 55.549 54.840 -0.193 0.000 0.769 44 L CB -0.599 41.414 42.059 -0.077 0.000 0.908 44 L HN -0.016 nan 8.230 nan 0.000 0.438 45 K N 0.141 120.425 120.400 -0.192 0.000 2.217 45 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 45 K C 1.888 178.370 176.600 -0.197 0.000 1.051 45 K CA 1.182 57.380 56.287 -0.149 0.000 0.952 45 K CB -0.107 32.342 32.500 -0.085 0.000 0.736 45 K HN 0.375 nan 8.250 nan 0.000 0.453 46 I N -0.167 120.203 120.570 -0.334 0.000 2.731 46 I HA -0.048 4.122 4.170 -0.000 0.000 0.260 46 I C 0.558 176.376 176.117 -0.498 0.000 1.138 46 I CA 0.303 61.390 61.300 -0.355 0.000 1.461 46 I CB 0.122 37.861 38.000 -0.434 0.000 1.128 46 I HN 0.103 nan 8.210 nan 0.000 0.438 47 N N 1.575 119.773 118.700 -0.837 0.000 2.607 47 N HA 0.184 4.924 4.740 -0.000 0.000 0.271 47 N C -2.179 172.781 175.510 -0.916 0.000 1.142 47 N CA -1.365 50.957 53.050 -1.214 0.000 0.810 47 N CB 1.698 39.322 38.487 -1.438 0.000 1.306 47 N HN -0.192 nan 8.380 nan 0.000 0.536 48 P HA -0.170 nan 4.420 nan 0.000 0.225 48 P C 0.747 177.793 177.300 -0.425 0.000 1.148 48 P CA 1.041 63.916 63.100 -0.375 0.000 0.779 48 P CB 0.345 31.927 31.700 -0.197 0.000 0.780 49 Q N 0.088 119.471 119.800 -0.695 0.000 2.444 49 Q HA -0.059 4.280 4.340 -0.000 0.000 0.206 49 Q C -0.120 175.321 176.000 -0.932 0.000 0.948 49 Q CA -0.022 55.355 55.803 -0.711 0.000 0.946 49 Q CB -0.964 27.474 28.738 -0.501 0.000 1.027 49 Q HN 0.410 nan 8.270 nan 0.000 0.513 50 H N -2.582 116.309 119.070 -0.299 0.000 2.415 50 H HA -0.214 4.342 4.556 -0.000 0.000 0.323 50 H C -1.161 174.268 175.328 0.169 0.000 1.035 50 H CA 0.471 56.528 56.048 0.015 0.000 1.098 50 H CB -2.966 26.821 29.762 0.041 0.000 1.575 50 H HN 0.304 nan 8.280 nan 0.000 0.387 51 C N 0.331 119.705 119.300 0.123 0.000 2.994 51 C HA 0.895 5.355 4.460 -0.000 0.000 0.304 51 C C 0.565 175.658 174.990 0.171 0.000 1.273 51 C CA -0.981 58.111 59.018 0.123 0.000 1.537 51 C CB 1.369 29.124 27.740 0.024 0.000 2.001 51 C HN 0.945 nan 8.230 nan 0.000 0.471 52 I N -0.490 120.134 120.570 0.090 0.000 2.603 52 I HA 0.792 4.962 4.170 -0.000 0.000 0.300 52 I C -2.481 173.680 176.117 0.073 0.000 1.017 52 I CA -2.200 59.147 61.300 0.079 0.000 1.098 52 I CB 1.918 39.898 38.000 -0.033 0.000 1.279 52 I HN 0.558 nan 8.210 nan 0.000 0.437 53 P HA 0.263 nan 4.420 nan 0.000 0.277 53 P C -0.736 176.673 177.300 0.183 0.000 1.240 53 P CA -0.014 63.113 63.100 0.044 0.000 0.798 53 P CB 1.360 33.133 31.700 0.122 0.000 0.979 54 T N 2.167 116.847 114.554 0.209 0.000 2.881 54 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 54 T C -0.623 174.294 174.700 0.363 0.000 1.000 54 T CA -0.358 61.923 62.100 0.301 0.000 0.978 54 T CB 1.080 70.097 68.868 0.249 0.000 0.997 54 T HN 0.300 nan 8.240 nan 0.000 0.443 55 L N 3.686 125.081 121.223 0.286 0.000 2.346 55 L HA 0.869 5.209 4.340 -0.000 0.000 0.274 55 L C -1.364 175.598 176.870 0.153 0.000 1.007 55 L CA -0.596 54.415 54.840 0.286 0.000 0.818 55 L CB 1.700 43.910 42.059 0.252 0.000 1.284 55 L HN 0.451 nan 8.230 nan 0.000 0.424 56 V N 3.401 123.435 119.914 0.199 0.000 2.419 56 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 56 V C -1.266 174.931 176.094 0.173 0.000 1.017 56 V CA -0.527 61.860 62.300 0.145 0.000 0.844 56 V CB 1.406 33.358 31.823 0.215 0.000 1.011 56 V HN 0.704 nan 8.190 nan 0.000 0.429 57 D N 4.983 125.508 120.400 0.208 0.000 2.460 57 D HA 0.261 4.901 4.640 -0.000 0.000 0.232 57 D C 0.535 177.007 176.300 0.287 0.000 1.079 57 D CA -0.180 53.998 54.000 0.297 0.000 0.864 57 D CB 0.338 41.437 40.800 0.499 0.000 1.048 57 D HN 0.466 nan 8.370 nan 0.000 0.523 58 N N 3.469 122.292 118.700 0.205 0.000 2.686 58 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 58 N C 1.009 176.625 175.510 0.177 0.000 1.001 58 N CA 1.404 54.557 53.050 0.171 0.000 0.764 58 N CB -0.865 37.720 38.487 0.164 0.000 0.898 58 N HN 0.877 nan 8.380 nan 0.000 0.544 59 G N -0.700 108.200 108.800 0.168 0.000 2.268 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.240 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.240 59 G C -0.054 174.969 174.900 0.204 0.000 1.010 59 G CA 0.286 45.481 45.100 0.157 0.000 0.618 59 G HN 0.503 nan 8.290 nan 0.000 0.516 60 F N 3.140 123.130 119.950 0.067 0.000 2.421 60 F HA 0.721 5.248 4.527 -0.000 0.000 0.358 60 F C 0.393 176.211 175.800 0.030 0.000 1.115 60 F CA -1.098 56.919 58.000 0.028 0.000 1.160 60 F CB 0.576 39.578 39.000 0.003 0.000 1.123 60 F HN 0.522 nan 8.300 nan 0.000 0.508 61 A N 8.040 130.633 122.820 -0.379 0.000 2.290 61 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 61 A C -1.398 175.786 177.584 -0.667 0.000 1.202 61 A CA -0.695 51.132 52.037 -0.349 0.000 0.837 61 A CB 0.705 19.671 19.000 -0.057 0.000 1.139 61 A HN 0.950 nan 8.150 nan 0.000 0.509 62 L N 2.899 123.838 121.223 -0.474 0.000 2.482 62 L HA 0.788 5.128 4.340 -0.000 0.000 0.263 62 L C -1.420 175.438 176.870 -0.019 0.000 0.957 62 L CA -0.735 53.802 54.840 -0.506 0.000 0.836 62 L CB 1.736 43.331 42.059 -0.773 0.000 1.324 62 L HN 1.059 nan 8.230 nan 0.000 0.406 63 W N 2.869 124.074 121.300 -0.157 0.000 3.205 63 W HA 0.799 5.458 4.660 -0.000 0.000 0.336 63 W C -1.078 175.422 176.519 -0.032 0.000 1.171 63 W CA -0.713 56.592 57.345 -0.066 0.000 1.035 63 W CB 0.606 30.024 29.460 -0.070 0.000 1.500 63 W HN 0.493 nan 8.180 nan 0.000 0.602 64 E N 0.490 120.813 120.200 0.205 0.000 7.334 64 E HA -0.187 4.163 4.350 -0.000 0.000 0.208 64 E C 1.168 177.802 176.600 0.057 0.000 0.948 64 E CA 0.755 57.208 56.400 0.089 0.000 1.626 64 E CB -1.071 28.612 29.700 -0.029 0.000 0.908 64 E HN 0.773 nan 8.360 nan 0.000 0.271 65 S N 3.042 118.787 115.700 0.075 0.000 2.381 65 S HA -0.287 4.183 4.470 -0.000 0.000 0.230 65 S C 1.558 176.171 174.600 0.021 0.000 1.052 65 S CA 1.689 59.931 58.200 0.070 0.000 1.068 65 S CB -0.095 63.131 63.200 0.043 0.000 0.918 65 S HN 0.570 nan 8.310 nan 0.000 0.448 66 R N 1.407 121.890 120.500 -0.028 0.000 2.148 66 R HA 0.248 4.587 4.340 -0.000 0.000 0.223 66 R C 2.687 178.940 176.300 -0.079 0.000 1.088 66 R CA 0.962 57.017 56.100 -0.074 0.000 0.985 66 R CB -0.586 29.639 30.300 -0.125 0.000 0.880 66 R HN 0.599 nan 8.270 nan 0.000 0.451 67 A N 1.051 123.839 122.820 -0.054 0.000 1.968 67 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 67 A C 2.055 179.652 177.584 0.023 0.000 1.169 67 A CA 0.840 52.854 52.037 -0.039 0.000 0.638 67 A CB -0.240 18.715 19.000 -0.076 0.000 0.812 67 A HN 0.138 nan 8.150 nan 0.000 0.446 68 I N -0.818 119.776 120.570 0.041 0.000 2.233 68 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 68 I C 2.417 178.614 176.117 0.134 0.000 1.093 68 I CA 0.871 62.247 61.300 0.127 0.000 1.380 68 I CB -0.440 37.650 38.000 0.151 0.000 1.067 68 I HN 0.351 nan 8.210 nan 0.000 0.413 69 C N 0.712 120.034 119.300 0.036 0.000 2.413 69 C HA -0.181 4.278 4.460 -0.000 0.000 0.276 69 C C 3.165 178.087 174.990 -0.113 0.000 1.248 69 C CA 1.874 60.873 59.018 -0.032 0.000 1.742 69 C CB -1.320 26.377 27.740 -0.072 0.000 2.017 69 C HN 0.625 nan 8.230 nan 0.000 0.481 70 T N -1.638 112.810 114.554 -0.176 0.000 2.904 70 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 70 T C 1.643 176.302 174.700 -0.068 0.000 1.059 70 T CA 1.553 63.447 62.100 -0.344 0.000 1.137 70 T CB -0.663 67.993 68.868 -0.353 0.000 0.879 70 T HN 0.605 nan 8.240 nan 0.000 0.467 71 Y N 2.130 122.402 120.300 -0.047 0.000 2.200 71 Y HA 0.120 4.669 4.550 -0.000 0.000 0.290 71 Y C 2.014 177.946 175.900 0.054 0.000 1.137 71 Y CA 0.883 59.003 58.100 0.034 0.000 1.163 71 Y CB -0.505 38.025 38.460 0.117 0.000 0.988 71 Y HN 0.153 nan 8.280 nan 0.000 0.518 72 L N -0.252 120.994 121.223 0.039 0.000 2.093 72 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 72 L C 2.755 179.621 176.870 -0.007 0.000 1.085 72 L CA 1.063 55.923 54.840 0.033 0.000 0.755 72 L CB -0.924 41.191 42.059 0.093 0.000 0.904 72 L HN 0.362 nan 8.230 nan 0.000 0.435 73 A N 0.009 122.799 122.820 -0.049 0.000 1.873 73 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 73 A C 2.168 179.754 177.584 0.005 0.000 1.186 73 A CA 1.373 53.396 52.037 -0.023 0.000 0.616 73 A CB -0.329 18.621 19.000 -0.083 0.000 0.823 73 A HN 0.421 nan 8.150 nan 0.000 0.442 74 E N -0.546 119.649 120.200 -0.008 0.000 2.072 74 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 74 E C 2.080 178.585 176.600 -0.158 0.000 0.985 74 E CA 1.318 57.715 56.400 -0.006 0.000 0.801 74 E CB -0.099 29.630 29.700 0.048 0.000 0.750 74 E HN 0.640 nan 8.360 nan 0.000 0.452 75 K N -0.050 120.133 120.400 -0.361 0.000 2.098 75 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 75 K C 1.271 177.483 176.600 -0.648 0.000 1.051 75 K CA 0.968 56.879 56.287 -0.627 0.000 0.957 75 K CB 0.188 32.017 32.500 -1.118 0.000 0.738 75 K HN 0.088 nan 8.250 nan 0.000 0.447 76 Y N -0.193 120.004 120.300 -0.172 0.000 2.462 76 Y HA 0.299 4.849 4.550 -0.000 0.000 0.253 76 Y C 1.073 176.929 175.900 -0.074 0.000 1.095 76 Y CA -0.180 57.852 58.100 -0.113 0.000 1.283 76 Y CB 0.229 38.617 38.460 -0.119 0.000 1.138 76 Y HN -0.010 nan 8.280 nan 0.000 0.522 77 G N 0.409 109.238 108.800 0.049 0.000 2.483 77 G HA2 0.276 4.236 3.960 -0.000 0.000 0.248 77 G HA3 0.276 4.236 3.960 -0.000 0.000 0.248 77 G C 0.460 175.371 174.900 0.019 0.000 1.248 77 G CA -0.189 44.933 45.100 0.036 0.000 0.838 77 G HN 0.079 nan 8.290 nan 0.000 0.566 78 K N -0.475 119.935 120.400 0.017 0.000 2.440 78 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 78 K C -0.020 176.582 176.600 0.003 0.000 1.112 78 K CA -0.188 56.103 56.287 0.006 0.000 1.036 78 K CB 0.824 33.328 32.500 0.006 0.000 0.935 78 K HN 0.477 nan 8.250 nan 0.000 0.564 79 D N 0.519 120.924 120.400 0.008 0.000 2.454 79 D HA 0.032 4.672 4.640 -0.000 0.000 0.225 79 D C 0.343 176.648 176.300 0.008 0.000 1.081 79 D CA -0.171 53.831 54.000 0.002 0.000 0.864 79 D CB 1.107 41.906 40.800 -0.001 0.000 1.040 79 D HN 0.044 nan 8.370 nan 0.000 0.517 80 D N 3.085 123.484 120.400 -0.002 0.000 2.280 80 D HA -0.205 4.434 4.640 -0.000 0.000 0.206 80 D C 1.428 177.725 176.300 -0.006 0.000 0.988 80 D CA 1.375 55.371 54.000 -0.006 0.000 0.886 80 D CB 0.412 41.197 40.800 -0.024 0.000 0.914 80 D HN 0.335 nan 8.370 nan 0.000 0.473 81 K N -0.198 120.195 120.400 -0.012 0.000 2.026 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 81 K C 2.253 178.855 176.600 0.003 0.000 1.048 81 K CA 0.811 57.083 56.287 -0.024 0.000 0.929 81 K CB -0.269 32.203 32.500 -0.047 0.000 0.713 81 K HN 0.265 nan 8.250 nan 0.000 0.439 82 L N -0.466 120.774 121.223 0.028 0.000 2.129 82 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 82 L C 0.449 177.426 176.870 0.177 0.000 1.087 82 L CA 1.041 55.922 54.840 0.068 0.000 0.757 82 L CB 0.124 42.217 42.059 0.058 0.000 0.896 82 L HN 0.264 nan 8.230 nan 0.000 0.434 83 Y N 0.201 120.491 120.300 -0.018 0.000 2.532 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.318 83 Y C -2.429 173.461 175.900 -0.016 0.000 1.138 83 Y CA -3.198 54.895 58.100 -0.012 0.000 1.306 83 Y CB 0.414 38.870 38.460 -0.007 0.000 1.106 83 Y HN -0.118 nan 8.280 nan 0.000 0.588 84 P HA 0.020 nan 4.420 nan 0.000 0.262 84 P C 0.076 177.225 177.300 -0.251 0.000 1.182 84 P CA 0.359 63.367 63.100 -0.154 0.000 0.761 84 P CB 1.327 32.964 31.700 -0.106 0.000 0.795 85 K N 1.208 121.506 120.400 -0.170 0.000 2.288 85 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 85 K C 0.641 177.162 176.600 -0.131 0.000 1.048 85 K CA 0.491 56.682 56.287 -0.160 0.000 0.956 85 K CB -0.231 32.211 32.500 -0.097 0.000 0.746 85 K HN 0.547 nan 8.250 nan 0.000 0.461 86 D N 1.149 121.484 120.400 -0.107 0.000 2.487 86 D HA -0.034 4.605 4.640 -0.000 0.000 0.243 86 D C -1.804 174.441 176.300 -0.091 0.000 1.154 86 D CA -1.319 52.632 54.000 -0.082 0.000 0.876 86 D CB 1.104 41.864 40.800 -0.066 0.000 1.161 86 D HN -0.170 nan 8.370 nan 0.000 0.478 87 P HA -0.235 nan 4.420 nan 0.000 0.216 87 P C 1.108 178.372 177.300 -0.060 0.000 1.157 87 P CA 1.455 64.515 63.100 -0.065 0.000 0.880 87 P CB 0.076 31.748 31.700 -0.047 0.000 0.791 88 Q N -0.059 119.710 119.800 -0.051 0.000 2.016 88 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 88 Q C 2.034 178.004 176.000 -0.049 0.000 0.978 88 Q CA 1.629 57.405 55.803 -0.044 0.000 0.833 88 Q CB -0.289 28.428 28.738 -0.035 0.000 0.895 88 Q HN 0.096 nan 8.270 nan 0.000 0.427 89 K N 0.193 120.560 120.400 -0.055 0.000 2.057 89 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 89 K C 2.313 178.866 176.600 -0.078 0.000 1.049 89 K CA 1.527 57.781 56.287 -0.055 0.000 0.931 89 K CB -0.209 32.256 32.500 -0.058 0.000 0.714 89 K HN 0.179 nan 8.250 nan 0.000 0.440 90 R N 0.981 121.406 120.500 -0.126 0.000 2.096 90 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 90 R C 2.149 178.400 176.300 -0.082 0.000 1.127 90 R CA 1.411 57.395 56.100 -0.192 0.000 0.968 90 R CB -0.241 29.896 30.300 -0.273 0.000 0.861 90 R HN 0.167 nan 8.270 nan 0.000 0.440 91 A N 0.364 123.153 122.820 -0.052 0.000 1.908 91 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 91 A C 2.260 179.838 177.584 -0.009 0.000 1.181 91 A CA 1.725 53.753 52.037 -0.015 0.000 0.627 91 A CB -0.563 18.421 19.000 -0.026 0.000 0.818 91 A HN 0.232 nan 8.150 nan 0.000 0.445 92 V N -0.461 119.432 119.914 -0.034 0.000 2.307 92 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 92 V C 2.568 178.646 176.094 -0.026 0.000 1.045 92 V CA 1.890 64.154 62.300 -0.059 0.000 1.024 92 V CB -0.821 30.962 31.823 -0.067 0.000 0.651 92 V HN 0.369 nan 8.190 nan 0.000 0.449 93 V N 0.741 120.666 119.914 0.019 0.000 2.287 93 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 93 V C 2.369 178.531 176.094 0.112 0.000 1.053 93 V CA 2.257 64.608 62.300 0.085 0.000 1.027 93 V CB -0.893 31.030 31.823 0.167 0.000 0.646 93 V HN 0.560 nan 8.190 nan 0.000 0.447 94 N N -0.071 118.710 118.700 0.135 0.000 2.166 94 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 94 N C 1.911 177.550 175.510 0.215 0.000 1.019 94 N CA 1.330 54.480 53.050 0.166 0.000 0.856 94 N CB -0.434 38.185 38.487 0.219 0.000 0.993 94 N HN 0.519 nan 8.380 nan 0.000 0.426 95 Q N 1.003 120.897 119.800 0.157 0.000 2.119 95 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 95 Q C 1.403 177.486 176.000 0.137 0.000 0.972 95 Q CA 0.994 56.891 55.803 0.157 0.000 0.847 95 Q CB 0.115 28.849 28.738 -0.007 0.000 0.903 95 Q HN 0.192 nan 8.270 nan 0.000 0.433 96 R N 0.287 120.815 120.500 0.048 0.000 2.148 96 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 96 R C 2.420 178.827 176.300 0.178 0.000 1.103 96 R CA 0.504 56.652 56.100 0.081 0.000 0.983 96 R CB -0.606 29.695 30.300 0.001 0.000 0.874 96 R HN 0.348 nan 8.270 nan 0.000 0.451 97 L N -0.863 120.409 121.223 0.083 0.000 2.056 97 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 97 L C 2.138 178.977 176.870 -0.052 0.000 1.078 97 L CA 1.360 56.183 54.840 -0.029 0.000 0.749 97 L CB -0.561 41.397 42.059 -0.169 0.000 0.901 97 L HN 0.103 nan 8.230 nan 0.000 0.433 98 Y N -1.310 119.059 120.300 0.115 0.000 2.293 98 Y HA -0.268 4.282 4.550 -0.000 0.000 0.291 98 Y C 2.377 178.363 175.900 0.144 0.000 1.137 98 Y CA 1.305 59.468 58.100 0.106 0.000 1.202 98 Y CB -0.313 38.199 38.460 0.087 0.000 0.990 98 Y HN 0.076 nan 8.280 nan 0.000 0.537 99 F N 1.274 121.332 119.950 0.179 0.000 2.102 99 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 99 F C 2.131 178.017 175.800 0.143 0.000 1.105 99 F CA 1.961 60.057 58.000 0.160 0.000 1.239 99 F CB -0.665 38.438 39.000 0.173 0.000 0.991 99 F HN 0.059 nan 8.300 nan 0.000 0.474 100 D N -0.037 120.410 120.400 0.078 0.000 2.133 100 D HA -0.288 4.352 4.640 -0.000 0.000 0.195 100 D C 2.349 178.634 176.300 -0.024 0.000 0.997 100 D CA 2.103 56.078 54.000 -0.042 0.000 0.840 100 D CB -0.271 40.566 40.800 0.062 0.000 0.947 100 D HN 0.458 nan 8.370 nan 0.000 0.452 101 M N -0.885 118.734 119.600 0.032 0.000 2.115 101 M HA 0.065 4.545 4.480 -0.000 0.000 0.261 101 M C 2.101 178.469 176.300 0.115 0.000 1.079 101 M CA 1.979 57.335 55.300 0.093 0.000 1.143 101 M CB -0.170 32.475 32.600 0.076 0.000 1.332 101 M HN 0.094 nan 8.290 nan 0.000 0.421 102 G N -1.288 107.572 108.800 0.099 0.000 2.572 102 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 102 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 102 G C 1.036 175.951 174.900 0.026 0.000 1.133 102 G CA 1.208 46.362 45.100 0.091 0.000 0.791 102 G HN 0.495 nan 8.290 nan 0.000 0.538 103 T N -0.170 114.325 114.554 -0.099 0.000 3.238 103 T HA 0.128 4.478 4.350 -0.000 0.000 0.242 103 T C 1.947 176.501 174.700 -0.244 0.000 0.980 103 T CA 0.147 62.147 62.100 -0.167 0.000 1.235 103 T CB -0.320 68.415 68.868 -0.222 0.000 1.069 103 T HN 0.027 nan 8.240 nan 0.000 0.407 104 L N 0.721 121.623 121.223 -0.535 0.000 1.961 104 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 104 L C 2.235 179.133 176.870 0.045 0.000 1.072 104 L CA 1.937 56.589 54.840 -0.314 0.000 0.749 104 L CB -0.757 41.023 42.059 -0.464 0.000 0.889 104 L HN 0.354 nan 8.230 nan 0.000 0.432 105 Y N -0.523 119.751 120.300 -0.042 0.000 2.220 105 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 105 Y C 2.729 178.687 175.900 0.097 0.000 1.129 105 Y CA 1.880 60.019 58.100 0.066 0.000 1.161 105 Y CB -0.261 38.216 38.460 0.029 0.000 0.997 105 Y HN 0.409 nan 8.280 nan 0.000 0.522 106 Q N 0.805 120.637 119.800 0.055 0.000 2.077 106 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 106 Q C 2.196 178.136 176.000 -0.100 0.000 0.989 106 Q CA 2.269 58.062 55.803 -0.016 0.000 0.853 106 Q CB -0.226 28.542 28.738 0.050 0.000 0.907 106 Q HN 0.452 nan 8.270 nan 0.000 0.418 107 R N -1.125 119.342 120.500 -0.056 0.000 2.148 107 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 107 R C 2.144 178.378 176.300 -0.109 0.000 1.103 107 R CA 1.065 57.130 56.100 -0.059 0.000 0.983 107 R CB -0.400 29.886 30.300 -0.022 0.000 0.874 107 R HN 0.330 nan 8.270 nan 0.000 0.451 108 F N 1.422 121.185 119.950 -0.311 0.000 2.113 108 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 108 F C 2.248 177.766 175.800 -0.471 0.000 1.103 108 F CA 1.432 59.161 58.000 -0.451 0.000 1.248 108 F CB -0.302 38.282 39.000 -0.694 0.000 0.999 108 F HN -0.058 nan 8.300 nan 0.000 0.475 109 A N -0.053 122.344 122.820 -0.705 0.000 1.930 109 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 109 A C 1.894 179.160 177.584 -0.530 0.000 1.175 109 A CA 1.828 53.245 52.037 -1.033 0.000 0.627 109 A CB -0.926 17.590 19.000 -0.807 0.000 0.815 109 A HN 0.476 nan 8.150 nan 0.000 0.443 110 D N -2.046 118.182 120.400 -0.286 0.000 2.224 110 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 110 D C 1.527 177.749 176.300 -0.131 0.000 0.965 110 D CA 1.176 55.096 54.000 -0.132 0.000 0.852 110 D CB -0.186 40.576 40.800 -0.065 0.000 0.947 110 D HN 0.627 nan 8.370 nan 0.000 0.494 111 Y N -0.330 119.756 120.300 -0.357 0.000 2.262 111 Y HA -0.084 4.466 4.550 -0.000 0.000 0.295 111 Y C 1.750 177.365 175.900 -0.475 0.000 1.121 111 Y CA 1.192 59.040 58.100 -0.421 0.000 1.144 111 Y CB -0.323 37.807 38.460 -0.550 0.000 1.043 111 Y HN -0.109 nan 8.280 nan 0.000 0.528 112 Y N -2.106 117.855 120.300 -0.564 0.000 2.347 112 Y HA -0.137 4.412 4.550 -0.000 0.000 0.294 112 Y C 2.022 177.806 175.900 -0.193 0.000 1.117 112 Y CA 0.858 58.648 58.100 -0.517 0.000 1.184 112 Y CB -0.426 37.679 38.460 -0.590 0.000 1.047 112 Y HN 0.051 nan 8.280 nan 0.000 0.546 113 Y N -0.272 120.006 120.300 -0.037 0.000 2.145 113 Y HA -0.106 4.443 4.550 -0.000 0.000 0.286 113 Y C -0.538 175.412 175.900 0.082 0.000 1.145 113 Y CA 0.015 58.207 58.100 0.154 0.000 1.148 113 Y CB -2.350 36.226 38.460 0.194 0.000 0.981 113 Y HN 0.116 nan 8.280 nan 0.000 0.507 114 P HA -0.175 nan 4.420 nan 0.000 0.217 114 P C 1.328 178.602 177.300 -0.044 0.000 1.148 114 P CA 2.070 65.186 63.100 0.027 0.000 0.828 114 P CB -0.067 31.607 31.700 -0.043 0.000 0.783 115 Q N -1.051 118.672 119.800 -0.128 0.000 2.033 115 Q HA -0.049 4.291 4.340 -0.000 0.000 0.196 115 Q C 2.239 178.104 176.000 -0.225 0.000 0.970 115 Q CA 1.093 56.784 55.803 -0.187 0.000 0.828 115 Q CB -0.570 28.010 28.738 -0.264 0.000 0.895 115 Q HN 0.257 nan 8.270 nan 0.000 0.440 116 I N -0.096 120.289 120.570 -0.309 0.000 2.127 116 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 116 I C 1.772 177.474 176.117 -0.693 0.000 1.075 116 I CA 1.569 62.484 61.300 -0.641 0.000 1.334 116 I CB -0.180 37.207 38.000 -1.021 0.000 1.040 116 I HN 0.119 nan 8.210 nan 0.000 0.405 117 F N 0.083 119.925 119.950 -0.181 0.000 2.383 117 F HA 0.221 4.748 4.527 -0.000 0.000 0.287 117 F C 2.382 178.109 175.800 -0.122 0.000 1.069 117 F CA 0.652 58.546 58.000 -0.177 0.000 1.402 117 F CB -0.594 38.276 39.000 -0.217 0.000 1.116 117 F HN -0.128 nan 8.300 nan 0.000 0.549 118 A N -0.385 122.483 122.820 0.081 0.000 2.218 118 A HA 0.109 4.429 4.320 -0.000 0.000 0.209 118 A C 0.836 178.404 177.584 -0.028 0.000 1.168 118 A CA 0.081 52.132 52.037 0.022 0.000 0.804 118 A CB -0.386 18.628 19.000 0.025 0.000 0.834 118 A HN 0.169 nan 8.150 nan 0.000 0.482 119 K N 0.092 120.452 120.400 -0.067 0.000 3.077 119 K HA -0.190 4.130 4.320 -0.000 0.000 0.264 119 K C -0.421 176.134 176.600 -0.075 0.000 1.008 119 K CA 0.994 57.228 56.287 -0.088 0.000 0.740 119 K CB -2.315 30.141 32.500 -0.073 0.000 1.273 119 K HN 0.816 nan 8.250 nan 0.000 0.477 120 Q N -0.171 119.582 119.800 -0.079 0.000 2.193 120 Q HA 0.418 4.758 4.340 -0.000 0.000 0.246 120 Q C -2.201 173.741 176.000 -0.095 0.000 0.959 120 Q CA -2.074 53.686 55.803 -0.072 0.000 0.904 120 Q CB 1.029 29.732 28.738 -0.059 0.000 1.238 120 Q HN -0.060 nan 8.270 nan 0.000 0.469 121 P HA 0.016 nan 4.420 nan 0.000 0.269 121 P C -1.264 175.971 177.300 -0.110 0.000 1.215 121 P CA 0.021 63.074 63.100 -0.078 0.000 0.780 121 P CB 0.474 32.146 31.700 -0.047 0.000 0.898 122 A N 2.580 125.328 122.820 -0.120 0.000 2.511 122 A HA 0.085 4.405 4.320 -0.000 0.000 0.242 122 A C 0.513 178.088 177.584 -0.015 0.000 1.069 122 A CA 0.003 51.943 52.037 -0.161 0.000 0.763 122 A CB -0.462 18.489 19.000 -0.080 0.000 1.001 122 A HN 0.573 nan 8.150 nan 0.000 0.498 123 N N 2.383 121.107 118.700 0.040 0.000 2.439 123 N HA 0.325 5.065 4.740 -0.000 0.000 0.249 123 N C 1.030 176.637 175.510 0.162 0.000 1.003 123 N CA 0.377 53.482 53.050 0.091 0.000 0.942 123 N CB 1.396 39.920 38.487 0.060 0.000 1.115 123 N HN 0.603 nan 8.380 nan 0.000 0.505 124 A N 3.826 126.696 122.820 0.083 0.000 1.892 124 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 124 A C 1.885 179.468 177.584 -0.001 0.000 1.188 124 A CA 1.932 53.993 52.037 0.040 0.000 0.631 124 A CB -0.518 18.495 19.000 0.022 0.000 0.822 124 A HN 0.781 nan 8.150 nan 0.000 0.447 125 E N 0.520 120.724 120.200 0.008 0.000 2.106 125 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 125 E C 1.679 178.265 176.600 -0.023 0.000 0.984 125 E CA 1.715 58.111 56.400 -0.006 0.000 0.806 125 E CB -0.331 29.372 29.700 0.005 0.000 0.750 125 E HN 0.555 nan 8.360 nan 0.000 0.458 126 N N 0.684 119.384 118.700 0.001 0.000 2.244 126 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 126 N C 1.574 176.977 175.510 -0.178 0.000 1.016 126 N CA 1.197 54.239 53.050 -0.013 0.000 0.866 126 N CB -0.260 38.281 38.487 0.090 0.000 0.980 126 N HN 0.438 nan 8.380 nan 0.000 0.430 127 E N 1.239 121.238 120.200 -0.334 0.000 2.051 127 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 127 E C 1.852 178.281 176.600 -0.286 0.000 0.991 127 E CA 0.937 56.911 56.400 -0.710 0.000 0.799 127 E CB 0.081 29.396 29.700 -0.642 0.000 0.748 127 E HN 0.237 nan 8.360 nan 0.000 0.449 128 K N 0.879 121.190 120.400 -0.149 0.000 2.032 128 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 128 K C 2.052 178.617 176.600 -0.058 0.000 1.048 128 K CA 1.788 58.034 56.287 -0.069 0.000 0.927 128 K CB -0.012 32.463 32.500 -0.042 0.000 0.712 128 K HN -0.008 nan 8.250 nan 0.000 0.441 129 K N 0.380 120.744 120.400 -0.061 0.000 2.097 129 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 129 K C 2.228 178.798 176.600 -0.051 0.000 1.049 129 K CA 1.772 58.036 56.287 -0.037 0.000 0.933 129 K CB -0.168 32.323 32.500 -0.015 0.000 0.717 129 K HN 0.286 nan 8.250 nan 0.000 0.442 130 M N 1.387 120.937 119.600 -0.085 0.000 2.117 130 M HA -0.218 4.261 4.480 -0.000 0.000 0.262 130 M C 1.704 177.981 176.300 -0.039 0.000 1.065 130 M CA 1.731 56.989 55.300 -0.071 0.000 1.114 130 M CB 0.074 32.578 32.600 -0.160 0.000 1.361 130 M HN -0.045 nan 8.290 nan 0.000 0.408 131 K N 0.135 120.564 120.400 0.049 0.000 2.057 131 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 131 K C 1.496 178.074 176.600 -0.035 0.000 1.049 131 K CA 1.677 58.066 56.287 0.170 0.000 0.931 131 K CB -0.281 32.348 32.500 0.215 0.000 0.714 131 K HN 0.395 nan 8.250 nan 0.000 0.440 132 D N 0.694 121.017 120.400 -0.128 0.000 2.149 132 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 132 D C 1.788 177.775 176.300 -0.522 0.000 0.990 132 D CA 1.283 55.063 54.000 -0.365 0.000 0.839 132 D CB -0.164 40.454 40.800 -0.303 0.000 0.948 132 D HN 0.227 nan 8.370 nan 0.000 0.460 133 A N 0.439 123.139 122.820 -0.199 0.000 1.898 133 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 133 A C 2.487 180.008 177.584 -0.104 0.000 1.181 133 A CA 1.135 53.163 52.037 -0.017 0.000 0.620 133 A CB -0.627 18.345 19.000 -0.048 0.000 0.819 133 A HN 0.157 nan 8.150 nan 0.000 0.442 134 V N 0.445 120.149 119.914 -0.350 0.000 2.515 134 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 134 V C 2.245 178.039 176.094 -0.499 0.000 1.058 134 V CA 2.300 64.254 62.300 -0.578 0.000 1.064 134 V CB -0.814 30.416 31.823 -0.988 0.000 0.675 134 V HN 0.700 nan 8.190 nan 0.000 0.461 135 D N -0.003 120.172 120.400 -0.375 0.000 2.117 135 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 135 D C 1.977 178.151 176.300 -0.209 0.000 0.987 135 D CA 1.552 55.465 54.000 -0.144 0.000 0.829 135 D CB -0.208 40.495 40.800 -0.162 0.000 0.961 135 D HN 0.460 nan 8.370 nan 0.000 0.460 136 F N -0.347 119.452 119.950 -0.251 0.000 2.102 136 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 136 F C 2.208 177.299 175.800 -1.182 0.000 1.105 136 F CA 0.071 57.701 58.000 -0.618 0.000 1.239 136 F CB -0.234 38.494 39.000 -0.453 0.000 0.991 136 F HN 0.077 nan 8.300 nan 0.000 0.474 137 L N 1.001 121.914 121.223 -0.516 0.000 2.046 137 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 137 L C 1.903 178.602 176.870 -0.286 0.000 1.077 137 L CA 1.812 56.377 54.840 -0.458 0.000 0.747 137 L CB -1.174 40.818 42.059 -0.112 0.000 0.896 137 L HN 0.047 nan 8.230 nan 0.000 0.432 138 N N -1.489 117.117 118.700 -0.157 0.000 2.069 138 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 138 N C 1.673 177.217 175.510 0.055 0.000 1.031 138 N CA 2.106 55.192 53.050 0.061 0.000 0.852 138 N CB -0.210 38.402 38.487 0.208 0.000 1.018 138 N HN 0.397 nan 8.380 nan 0.000 0.423 139 T N -0.402 114.113 114.554 -0.065 0.000 2.821 139 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 139 T C 1.527 176.231 174.700 0.008 0.000 1.046 139 T CA 1.031 63.110 62.100 -0.034 0.000 1.139 139 T CB -0.465 68.389 68.868 -0.024 0.000 0.871 139 T HN 0.268 nan 8.240 nan 0.000 0.454 140 F N 0.843 120.715 119.950 -0.131 0.000 2.171 140 F HA 0.003 4.529 4.527 -0.000 0.000 0.300 140 F C 1.897 177.587 175.800 -0.184 0.000 1.090 140 F CA 0.467 58.334 58.000 -0.221 0.000 1.293 140 F CB -0.337 38.472 39.000 -0.319 0.000 1.013 140 F HN 0.083 nan 8.300 nan 0.000 0.486 141 L N -0.345 120.901 121.223 0.039 0.000 2.599 141 L HA -0.018 4.321 4.340 -0.000 0.000 0.230 141 L C 0.106 176.909 176.870 -0.113 0.000 1.141 141 L CA -0.055 54.792 54.840 0.011 0.000 0.877 141 L CB -0.486 41.594 42.059 0.035 0.000 1.009 141 L HN -0.057 nan 8.230 nan 0.000 0.447 142 D N 0.479 120.716 120.400 -0.271 0.000 2.338 142 D HA 0.357 4.996 4.640 -0.000 0.000 0.255 142 D C 0.943 177.141 176.300 -0.169 0.000 1.237 142 D CA 1.142 54.802 54.000 -0.567 0.000 0.883 142 D CB 0.876 41.403 40.800 -0.455 0.000 1.087 142 D HN 0.258 nan 8.370 nan 0.000 0.485 143 G N 4.077 112.817 108.800 -0.100 0.000 4.686 143 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 143 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 143 G C 0.079 175.034 174.900 0.093 0.000 1.589 143 G CA -0.179 44.940 45.100 0.032 0.000 1.172 143 G HN 0.655 nan 8.290 nan 0.000 0.660 144 H N 1.936 121.004 119.070 -0.005 0.000 3.094 144 H HA 0.374 4.930 4.556 -0.000 0.000 0.320 144 H C 1.473 176.835 175.328 0.057 0.000 1.000 144 H CA 1.372 57.444 56.048 0.041 0.000 1.413 144 H CB 1.275 31.058 29.762 0.036 0.000 1.405 144 H HN 0.565 nan 8.280 nan 0.000 0.586 145 K N 2.930 123.410 120.400 0.133 0.000 2.243 145 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 145 K C -0.441 176.128 176.600 -0.052 0.000 1.051 145 K CA 0.735 57.041 56.287 0.032 0.000 0.970 145 K CB 0.417 32.904 32.500 -0.022 0.000 0.755 145 K HN 0.475 nan 8.250 nan 0.000 0.465 146 Y N -1.308 119.140 120.300 0.246 0.000 2.587 146 Y HA 0.142 4.692 4.550 -0.000 0.000 0.337 146 Y C 1.207 177.209 175.900 0.169 0.000 1.065 146 Y CA -1.046 57.234 58.100 0.300 0.000 1.126 146 Y CB 1.560 40.164 38.460 0.240 0.000 1.279 146 Y HN -0.403 nan 8.280 nan 0.000 0.489 147 V N 0.717 120.774 119.914 0.240 0.000 2.392 147 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 147 V C 0.802 176.921 176.094 0.041 0.000 1.059 147 V CA 2.100 64.403 62.300 0.005 0.000 1.051 147 V CB -0.709 31.091 31.823 -0.038 0.000 0.658 147 V HN 0.731 nan 8.190 nan 0.000 0.455 148 A N -0.859 122.046 122.820 0.143 0.000 2.943 148 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 148 A C 0.278 177.970 177.584 0.181 0.000 1.141 148 A CA 0.296 52.388 52.037 0.091 0.000 0.773 148 A CB 0.268 19.296 19.000 0.047 0.000 1.143 148 A HN 1.133 nan 8.150 nan 0.000 0.463 149 G N 0.886 109.910 108.800 0.373 0.000 2.500 149 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 149 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 149 G C -0.457 174.544 174.900 0.169 0.000 1.283 149 G CA 0.003 45.263 45.100 0.266 0.000 0.960 149 G HN 0.450 nan 8.290 nan 0.000 0.528 150 D N 0.470 120.887 120.400 0.029 0.000 2.463 150 D HA 0.434 5.074 4.640 -0.000 0.000 0.224 150 D C 0.533 176.815 176.300 -0.030 0.000 1.174 150 D CA 1.021 55.070 54.000 0.081 0.000 0.829 150 D CB 0.926 41.715 40.800 -0.019 0.000 0.993 150 D HN 0.521 nan 8.370 nan 0.000 0.497 151 S N 0.403 115.914 115.700 -0.316 0.000 2.556 151 S HA 0.402 4.871 4.470 -0.000 0.000 0.271 151 S C -1.189 172.828 174.600 -0.973 0.000 1.135 151 S CA -0.796 56.964 58.200 -0.732 0.000 0.858 151 S CB 1.573 64.592 63.200 -0.301 0.000 1.114 151 S HN 0.084 nan 8.310 nan 0.000 0.468 152 L N 4.374 124.974 121.223 -1.038 0.000 2.455 152 L HA 0.531 4.870 4.340 -0.000 0.000 0.272 152 L C 0.375 177.185 176.870 -0.100 0.000 1.174 152 L CA 1.067 55.686 54.840 -0.369 0.000 0.869 152 L CB 0.452 42.457 42.059 -0.090 0.000 1.130 152 L HN 0.894 nan 8.230 nan 0.000 0.474 153 T N 1.506 116.092 114.554 0.053 0.000 2.831 153 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 153 T C 1.317 176.085 174.700 0.113 0.000 1.070 153 T CA -0.174 61.977 62.100 0.085 0.000 1.010 153 T CB 0.549 69.484 68.868 0.113 0.000 1.264 153 T HN 0.628 nan 8.240 nan 0.000 0.532 154 I N -0.788 119.836 120.570 0.091 0.000 2.700 154 I HA 0.127 4.297 4.170 -0.000 0.000 0.261 154 I C 2.424 178.588 176.117 0.077 0.000 1.219 154 I CA 1.204 62.529 61.300 0.041 0.000 1.463 154 I CB -0.865 37.087 38.000 -0.080 0.000 1.092 154 I HN 0.659 nan 8.210 nan 0.000 0.452 155 A N 1.649 124.538 122.820 0.115 0.000 1.930 155 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 155 A C 2.021 179.721 177.584 0.193 0.000 1.175 155 A CA 1.895 54.008 52.037 0.127 0.000 0.627 155 A CB -0.608 18.464 19.000 0.119 0.000 0.815 155 A HN 0.512 nan 8.150 nan 0.000 0.443 156 D N 0.062 120.629 120.400 0.279 0.000 2.144 156 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 156 D C 1.979 178.531 176.300 0.420 0.000 0.978 156 D CA 1.047 55.342 54.000 0.491 0.000 0.833 156 D CB -0.146 40.998 40.800 0.574 0.000 0.961 156 D HN 0.463 nan 8.370 nan 0.000 0.470 157 L N 0.387 121.754 121.223 0.241 0.000 2.027 157 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 157 L C 2.723 179.682 176.870 0.149 0.000 1.074 157 L CA 1.134 56.072 54.840 0.165 0.000 0.745 157 L CB -0.695 41.418 42.059 0.090 0.000 0.898 157 L HN 0.031 nan 8.230 nan 0.000 0.433 158 T N -0.797 113.828 114.554 0.118 0.000 2.857 158 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 158 T C 1.829 176.595 174.700 0.109 0.000 1.048 158 T CA 0.892 63.037 62.100 0.075 0.000 1.139 158 T CB 0.029 68.913 68.868 0.026 0.000 0.874 158 T HN 0.058 nan 8.240 nan 0.000 0.455 159 V N 1.731 121.748 119.914 0.173 0.000 2.515 159 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 159 V C 2.459 178.760 176.094 0.344 0.000 1.058 159 V CA 1.368 63.770 62.300 0.172 0.000 1.064 159 V CB -0.586 31.262 31.823 0.043 0.000 0.675 159 V HN 0.428 nan 8.190 nan 0.000 0.461 160 L N 1.082 122.595 121.223 0.483 0.000 2.056 160 L HA 0.004 4.343 4.340 -0.000 0.000 0.207 160 L C 2.465 179.459 176.870 0.206 0.000 1.078 160 L CA 2.281 57.368 54.840 0.412 0.000 0.749 160 L CB -0.984 41.217 42.059 0.236 0.000 0.901 160 L HN 0.199 nan 8.230 nan 0.000 0.433 161 A N -1.513 121.388 122.820 0.134 0.000 1.940 161 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 161 A C 2.240 179.828 177.584 0.007 0.000 1.176 161 A CA 2.362 54.434 52.037 0.058 0.000 0.631 161 A CB -1.140 17.877 19.000 0.029 0.000 0.814 161 A HN 0.530 nan 8.150 nan 0.000 0.446 162 T N -0.646 113.921 114.554 0.021 0.000 2.770 162 T HA -0.065 4.285 4.350 -0.000 0.000 0.258 162 T C 1.901 176.573 174.700 -0.047 0.000 1.039 162 T CA 1.444 63.543 62.100 -0.002 0.000 1.143 162 T CB -0.438 68.468 68.868 0.062 0.000 0.866 162 T HN 0.138 nan 8.240 nan 0.000 0.428 163 V N 2.703 122.590 119.914 -0.045 0.000 2.407 163 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 163 V C 2.820 178.782 176.094 -0.220 0.000 1.055 163 V CA 2.001 64.191 62.300 -0.183 0.000 1.049 163 V CB -1.054 30.689 31.823 -0.133 0.000 0.662 163 V HN 0.659 nan 8.190 nan 0.000 0.455 164 S N -0.303 115.344 115.700 -0.087 0.000 2.419 164 S HA -0.201 4.268 4.470 -0.000 0.000 0.233 164 S C 1.812 176.394 174.600 -0.030 0.000 1.016 164 S CA 1.769 59.984 58.200 0.025 0.000 0.974 164 S CB -0.698 62.612 63.200 0.184 0.000 0.786 164 S HN 0.616 nan 8.310 nan 0.000 0.492 165 T N 0.485 114.946 114.554 -0.154 0.000 2.942 165 T HA 0.100 4.449 4.350 -0.000 0.000 0.265 165 T C 1.290 175.836 174.700 -0.256 0.000 1.062 165 T CA 0.906 62.816 62.100 -0.316 0.000 1.139 165 T CB -0.449 68.043 68.868 -0.627 0.000 0.883 165 T HN 0.447 nan 8.240 nan 0.000 0.468 166 Y N 1.776 121.824 120.300 -0.420 0.000 2.224 166 Y HA -0.102 4.447 4.550 -0.000 0.000 0.289 166 Y C 2.425 178.362 175.900 0.061 0.000 1.146 166 Y CA 0.973 59.008 58.100 -0.108 0.000 1.182 166 Y CB -0.391 37.959 38.460 -0.184 0.000 0.983 166 Y HN 0.163 nan 8.280 nan 0.000 0.524 167 D N -0.322 120.157 120.400 0.132 0.000 2.078 167 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 167 D C 2.256 178.613 176.300 0.095 0.000 0.990 167 D CA 2.075 56.153 54.000 0.131 0.000 0.827 167 D CB -0.425 40.448 40.800 0.121 0.000 0.975 167 D HN 0.152 nan 8.370 nan 0.000 0.451 168 V N -0.808 119.130 119.914 0.040 0.000 2.594 168 V HA -0.074 4.046 4.120 -0.000 0.000 0.253 168 V C 2.245 178.144 176.094 -0.324 0.000 1.069 168 V CA 1.852 64.108 62.300 -0.073 0.000 1.082 168 V CB -1.358 30.464 31.823 -0.002 0.000 0.680 168 V HN 0.238 nan 8.190 nan 0.000 0.469 169 A N 0.300 122.990 122.820 -0.216 0.000 2.168 169 A HA 0.373 4.693 4.320 -0.000 0.000 0.215 169 A C 2.180 179.762 177.584 -0.004 0.000 1.152 169 A CA 1.358 53.210 52.037 -0.308 0.000 0.716 169 A CB -0.879 17.949 19.000 -0.286 0.000 0.794 169 A HN 1.826 nan 8.150 nan 0.000 0.465 170 G N -2.322 106.530 108.800 0.088 0.000 2.141 170 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 170 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 170 G C 0.042 175.117 174.900 0.292 0.000 0.984 170 G CA 0.012 45.222 45.100 0.184 0.000 0.660 170 G HN 0.701 nan 8.290 nan 0.000 0.525 171 F N 1.847 121.950 119.950 0.254 0.000 2.529 171 F HA 0.458 4.985 4.527 -0.000 0.000 0.365 171 F C 1.006 176.964 175.800 0.263 0.000 1.102 171 F CA -0.099 58.107 58.000 0.343 0.000 1.271 171 F CB 0.604 39.902 39.000 0.496 0.000 1.120 171 F HN 0.176 nan 8.300 nan 0.000 0.579 172 E N 6.774 126.712 120.200 -0.437 0.000 1.842 172 E HA 0.038 4.388 4.350 -0.000 0.000 0.278 172 E C 1.023 177.645 176.600 0.036 0.000 1.171 172 E CA -0.018 56.268 56.400 -0.189 0.000 1.127 172 E CB -0.012 29.542 29.700 -0.242 0.000 1.100 172 E HN 0.744 nan 8.360 nan 0.000 0.456 173 L N 1.172 122.580 121.223 0.308 0.000 2.217 173 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 173 L C 2.371 179.436 176.870 0.323 0.000 1.107 173 L CA 0.644 55.742 54.840 0.429 0.000 0.783 173 L CB -0.230 42.001 42.059 0.286 0.000 0.919 173 L HN 0.478 nan 8.230 nan 0.000 0.442 174 A N 1.286 124.218 122.820 0.186 0.000 2.024 174 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 174 A C 2.222 179.828 177.584 0.036 0.000 1.164 174 A CA 1.902 54.005 52.037 0.110 0.000 0.643 174 A CB -0.468 18.572 19.000 0.067 0.000 0.806 174 A HN 0.577 nan 8.150 nan 0.000 0.451 175 K N -1.755 118.624 120.400 -0.035 0.000 2.504 175 K HA -0.056 4.264 4.320 -0.000 0.000 0.195 175 K C -0.659 175.686 176.600 -0.425 0.000 1.036 175 K CA 0.556 56.688 56.287 -0.259 0.000 0.984 175 K CB -0.239 32.020 32.500 -0.403 0.000 0.788 175 K HN 0.488 nan 8.250 nan 0.000 0.488 176 Y N 2.041 122.354 120.300 0.022 0.000 2.944 176 Y HA 0.234 4.783 4.550 -0.000 0.000 0.335 176 Y C -1.668 174.229 175.900 -0.006 0.000 1.075 176 Y CA -2.783 55.327 58.100 0.016 0.000 1.240 176 Y CB 1.021 39.518 38.460 0.062 0.000 1.167 176 Y HN -0.031 nan 8.280 nan 0.000 0.555 177 P HA -0.305 nan 4.420 nan 0.000 0.219 177 P C 0.687 177.949 177.300 -0.062 0.000 1.158 177 P CA 2.170 65.202 63.100 -0.112 0.000 0.895 177 P CB 0.316 31.843 31.700 -0.288 0.000 0.792 178 H N -1.113 118.040 119.070 0.139 0.000 2.395 178 H HA -0.028 4.527 4.556 -0.000 0.000 0.299 178 H C 2.138 177.584 175.328 0.197 0.000 1.070 178 H CA 0.713 56.847 56.048 0.144 0.000 1.356 178 H CB -0.561 29.265 29.762 0.106 0.000 1.401 178 H HN -0.067 nan 8.280 nan 0.000 0.524 179 V N 0.869 120.955 119.914 0.286 0.000 2.307 179 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 179 V C 2.607 178.932 176.094 0.385 0.000 1.045 179 V CA 1.613 64.078 62.300 0.274 0.000 1.024 179 V CB -0.863 31.045 31.823 0.141 0.000 0.651 179 V HN 0.569 nan 8.190 nan 0.000 0.449 180 A N 0.020 123.021 122.820 0.302 0.000 1.902 180 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 180 A C 2.407 180.156 177.584 0.275 0.000 1.181 180 A CA 2.138 54.356 52.037 0.302 0.000 0.623 180 A CB -0.739 18.387 19.000 0.211 0.000 0.818 180 A HN 0.563 nan 8.150 nan 0.000 0.443 181 A N -1.460 121.498 122.820 0.229 0.000 1.898 181 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 181 A C 2.008 179.702 177.584 0.182 0.000 1.181 181 A CA 1.516 53.654 52.037 0.169 0.000 0.620 181 A CB -0.952 18.142 19.000 0.157 0.000 0.819 181 A HN 0.906 nan 8.150 nan 0.000 0.442 182 W N -0.667 120.689 121.300 0.093 0.000 2.363 182 W HA -0.236 4.424 4.660 -0.000 0.000 0.296 182 W C 1.904 178.491 176.519 0.114 0.000 1.212 182 W CA 1.943 59.324 57.345 0.059 0.000 1.260 182 W CB -0.417 29.088 29.460 0.074 0.000 1.131 182 W HN 0.451 nan 8.180 nan 0.000 0.530 183 Y N 1.647 121.954 120.300 0.011 0.000 2.220 183 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 183 Y C 2.562 178.322 175.900 -0.234 0.000 1.129 183 Y CA 2.383 60.342 58.100 -0.235 0.000 1.161 183 Y CB -0.998 37.526 38.460 0.106 0.000 0.997 183 Y HN 0.069 nan 8.280 nan 0.000 0.522 184 E N 0.756 120.868 120.200 -0.147 0.000 2.085 184 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 184 E C 2.165 178.613 176.600 -0.254 0.000 0.994 184 E CA 1.549 57.812 56.400 -0.227 0.000 0.801 184 E CB -0.063 29.591 29.700 -0.076 0.000 0.743 184 E HN 0.554 nan 8.360 nan 0.000 0.453 185 R N -0.534 119.825 120.500 -0.235 0.000 2.057 185 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 185 R C 2.563 178.677 176.300 -0.310 0.000 1.136 185 R CA 1.776 57.735 56.100 -0.236 0.000 0.952 185 R CB -0.606 29.565 30.300 -0.214 0.000 0.848 185 R HN 0.122 nan 8.270 nan 0.000 0.430 186 T N 1.013 115.260 114.554 -0.512 0.000 2.867 186 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 186 T C 1.742 176.223 174.700 -0.365 0.000 1.057 186 T CA 0.737 62.528 62.100 -0.514 0.000 1.136 186 T CB -0.119 68.139 68.868 -1.017 0.000 0.874 186 T HN 0.188 nan 8.240 nan 0.000 0.466 187 R N 0.869 121.119 120.500 -0.417 0.000 2.241 187 R HA -0.019 4.320 4.340 -0.000 0.000 0.224 187 R C 1.893 178.062 176.300 -0.218 0.000 1.101 187 R CA 0.990 56.892 56.100 -0.329 0.000 0.995 187 R CB 0.091 30.052 30.300 -0.566 0.000 0.870 187 R HN 0.384 nan 8.270 nan 0.000 0.463 188 K N -0.785 119.494 120.400 -0.203 0.000 2.240 188 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 188 K C 1.688 178.233 176.600 -0.092 0.000 1.053 188 K CA 0.463 56.670 56.287 -0.133 0.000 0.973 188 K CB 0.248 32.673 32.500 -0.125 0.000 0.924 188 K HN 0.120 nan 8.250 nan 0.000 0.477 189 E N 1.408 121.552 120.200 -0.093 0.000 2.152 189 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 189 E C 0.364 176.949 176.600 -0.024 0.000 0.983 189 E CA 0.061 56.434 56.400 -0.044 0.000 0.818 189 E CB 0.087 29.777 29.700 -0.017 0.000 0.758 189 E HN 0.205 nan 8.360 nan 0.000 0.467 190 A N 2.892 125.689 122.820 -0.039 0.000 2.565 190 A HA 0.083 4.402 4.320 -0.000 0.000 0.237 190 A C -2.267 175.311 177.584 -0.009 0.000 1.053 190 A CA -0.927 51.104 52.037 -0.009 0.000 0.755 190 A CB -0.213 18.778 19.000 -0.015 0.000 0.980 190 A HN -0.101 nan 8.150 nan 0.000 0.506 191 P HA 0.314 nan 4.420 nan 0.000 0.268 191 P C 0.962 178.253 177.300 -0.015 0.000 1.204 191 P CA 1.615 64.709 63.100 -0.010 0.000 0.768 191 P CB 0.788 32.482 31.700 -0.010 0.000 0.842 192 G N 2.696 111.484 108.800 -0.021 0.000 2.148 192 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.254 192 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.254 192 G C 1.173 176.067 174.900 -0.010 0.000 0.981 192 G CA 0.373 45.460 45.100 -0.021 0.000 0.670 192 G HN 0.646 nan 8.290 nan 0.000 0.528 193 A N 0.065 122.876 122.820 -0.015 0.000 1.917 193 A HA 0.212 4.532 4.320 -0.000 0.000 0.219 193 A C 2.835 180.413 177.584 -0.010 0.000 1.182 193 A CA 2.844 54.869 52.037 -0.019 0.000 0.633 193 A CB -0.821 18.154 19.000 -0.041 0.000 0.819 193 A HN 1.878 nan 8.150 nan 0.000 0.448 194 A N -0.351 122.463 122.820 -0.010 0.000 1.969 194 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 194 A C 2.080 179.674 177.584 0.015 0.000 1.169 194 A CA 1.342 53.379 52.037 -0.001 0.000 0.635 194 A CB -0.549 18.448 19.000 -0.005 0.000 0.810 194 A HN 0.525 nan 8.150 nan 0.000 0.445 195 I N -0.146 120.433 120.570 0.016 0.000 2.179 195 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 195 I C 2.518 178.670 176.117 0.059 0.000 1.088 195 I CA 1.502 62.823 61.300 0.035 0.000 1.357 195 I CB -0.489 37.522 38.000 0.018 0.000 1.051 195 I HN 0.490 nan 8.210 nan 0.000 0.409 196 N N 0.805 119.535 118.700 0.050 0.000 2.120 196 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 196 N C 1.764 177.316 175.510 0.071 0.000 1.024 196 N CA 1.275 54.365 53.050 0.067 0.000 0.852 196 N CB 0.136 38.658 38.487 0.058 0.000 1.003 196 N HN 0.277 nan 8.380 nan 0.000 0.424 197 E N 0.834 121.064 120.200 0.050 0.000 2.077 197 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 197 E C 1.870 178.505 176.600 0.059 0.000 0.989 197 E CA 0.900 57.328 56.400 0.048 0.000 0.800 197 E CB -0.425 29.287 29.700 0.019 0.000 0.746 197 E HN 0.462 nan 8.360 nan 0.000 0.452 198 A N 0.928 123.783 122.820 0.058 0.000 1.929 198 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 198 A C 2.459 180.098 177.584 0.092 0.000 1.176 198 A CA 1.665 53.741 52.037 0.065 0.000 0.628 198 A CB -0.879 18.157 19.000 0.060 0.000 0.816 198 A HN 0.324 nan 8.150 nan 0.000 0.444 199 G N 1.078 109.946 108.800 0.113 0.000 2.418 199 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 199 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 199 G C 1.530 176.531 174.900 0.168 0.000 1.158 199 G CA 1.208 46.398 45.100 0.150 0.000 0.771 199 G HN 0.799 nan 8.290 nan 0.000 0.545 200 I N -1.757 118.902 120.570 0.147 0.000 2.454 200 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 200 I C 2.117 178.345 176.117 0.185 0.000 1.156 200 I CA 1.372 62.781 61.300 0.182 0.000 1.433 200 I CB -0.246 37.832 38.000 0.130 0.000 1.082 200 I HN -0.051 nan 8.210 nan 0.000 0.432 201 E N 1.536 121.805 120.200 0.115 0.000 2.150 201 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 201 E C 2.092 178.720 176.600 0.047 0.000 0.985 201 E CA 0.953 57.394 56.400 0.069 0.000 0.814 201 E CB -0.181 29.547 29.700 0.046 0.000 0.752 201 E HN 0.628 nan 8.360 nan 0.000 0.466 202 E N -0.250 119.996 120.200 0.076 0.000 2.158 202 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 202 E C 1.840 178.423 176.600 -0.029 0.000 0.982 202 E CA 0.242 56.653 56.400 0.018 0.000 0.823 202 E CB -0.299 29.444 29.700 0.071 0.000 0.766 202 E HN 0.239 nan 8.360 nan 0.000 0.468 203 F N 2.038 121.999 119.950 0.018 0.000 2.206 203 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 203 F C 2.402 178.268 175.800 0.111 0.000 1.090 203 F CA 0.982 59.089 58.000 0.178 0.000 1.323 203 F CB 0.016 39.202 39.000 0.311 0.000 1.028 203 F HN -0.156 nan 8.300 nan 0.000 0.492 204 R N 1.075 121.605 120.500 0.050 0.000 2.170 204 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 204 R C 1.711 177.972 176.300 -0.065 0.000 1.145 204 R CA 1.413 57.490 56.100 -0.038 0.000 0.984 204 R CB -0.320 29.967 30.300 -0.023 0.000 0.869 204 R HN 0.253 nan 8.270 nan 0.000 0.455 205 K N -0.143 120.088 120.400 -0.282 0.000 2.633 205 K HA -0.147 4.173 4.320 -0.000 0.000 0.193 205 K C 0.011 176.339 176.600 -0.453 0.000 1.033 205 K CA 0.672 56.736 56.287 -0.372 0.000 0.980 205 K CB 0.096 32.323 32.500 -0.455 0.000 0.800 205 K HN 0.332 nan 8.250 nan 0.000 0.493 206 Y N -1.390 118.870 120.300 -0.067 0.000 2.612 206 Y HA 0.273 4.823 4.550 -0.000 0.000 0.250 206 Y C -0.103 175.550 175.900 -0.412 0.000 1.175 206 Y CA -0.712 57.206 58.100 -0.302 0.000 1.205 206 Y CB 0.277 38.394 38.460 -0.573 0.000 1.201 206 Y HN -0.152 nan 8.280 nan 0.000 0.532 207 F N 0.000 119.856 119.950 -0.156 0.000 2.286 207 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 207 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 207 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574