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 1d5i_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ANRLVDGVPS RFSGSGSGQD YSLTISSLEY EDMGIYYcLQ YDEFPYTFGS DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.027 54.000 0.045 0.000 0.868 1 D CB 0.000 40.830 40.800 0.049 0.000 0.688 2 I N 0.860 121.453 120.570 0.038 0.000 2.556 2 I HA 0.074 4.243 4.170 -0.001 0.000 0.284 2 I C 0.570 176.707 176.117 0.034 0.000 1.114 2 I CA -0.004 61.313 61.300 0.028 0.000 1.418 2 I CB 0.388 38.395 38.000 0.011 0.000 1.394 2 I HN 0.061 nan 8.210 nan 0.000 0.552 3 K N 7.806 128.227 120.400 0.036 0.000 2.201 3 K HA 0.407 4.726 4.320 -0.001 0.000 0.278 3 K C -0.874 175.753 176.600 0.045 0.000 1.027 3 K CA -0.316 55.998 56.287 0.045 0.000 0.909 3 K CB 0.756 33.283 32.500 0.046 0.000 1.062 3 K HN 0.348 nan 8.250 nan 0.000 0.465 4 M N 3.572 123.204 119.600 0.054 0.000 2.149 4 M HA 0.255 4.735 4.480 -0.001 0.000 0.342 4 M C -0.720 175.629 176.300 0.081 0.000 1.068 4 M CA -0.308 55.023 55.300 0.052 0.000 0.991 4 M CB 1.074 33.696 32.600 0.036 0.000 1.596 4 M HN 0.516 nan 8.290 nan 0.000 0.439 5 T N 3.392 117.997 114.554 0.084 0.000 2.801 5 T HA 0.390 4.740 4.350 -0.001 0.000 0.306 5 T C -0.055 174.716 174.700 0.118 0.000 1.020 5 T CA -0.473 61.684 62.100 0.094 0.000 0.948 5 T CB 1.072 69.987 68.868 0.078 0.000 0.962 5 T HN 0.562 nan 8.240 nan 0.000 0.465 6 Q N 2.227 122.110 119.800 0.138 0.000 2.230 6 Q HA 0.645 4.985 4.340 -0.001 0.000 0.253 6 Q C -1.007 175.079 176.000 0.143 0.000 0.919 6 Q CA -0.472 55.439 55.803 0.179 0.000 0.908 6 Q CB 0.847 29.716 28.738 0.219 0.000 1.245 6 Q HN 0.638 nan 8.270 nan 0.000 0.437 7 S N 3.815 119.603 115.700 0.146 0.000 2.541 7 S HA 0.581 5.050 4.470 -0.001 0.000 0.271 7 S C -2.726 171.919 174.600 0.074 0.000 1.133 7 S CA -0.960 57.297 58.200 0.093 0.000 0.876 7 S CB 1.995 65.240 63.200 0.075 0.000 1.105 7 S HN 0.598 nan 8.310 nan 0.000 0.470 8 P HA 0.331 nan 4.420 nan 0.000 0.281 8 P C 0.530 177.846 177.300 0.027 0.000 1.281 8 P CA -0.639 62.478 63.100 0.029 0.000 0.811 8 P CB 0.862 32.567 31.700 0.008 0.000 1.154 9 S N -0.961 114.750 115.700 0.017 0.000 2.453 9 S HA 0.042 4.512 4.470 -0.001 0.000 0.231 9 S C 0.842 175.431 174.600 -0.019 0.000 1.005 9 S CA 0.642 58.849 58.200 0.012 0.000 0.949 9 S CB -0.802 62.406 63.200 0.013 0.000 0.774 9 S HN 0.762 nan 8.310 nan 0.000 0.510 10 S N 0.255 115.927 115.700 -0.046 0.000 2.587 10 S HA 0.734 5.204 4.470 -0.001 0.000 0.269 10 S C -1.051 173.470 174.600 -0.133 0.000 1.154 10 S CA -1.061 57.078 58.200 -0.102 0.000 0.824 10 S CB 1.429 64.537 63.200 -0.152 0.000 1.118 10 S HN 0.764 nan 8.310 nan 0.000 0.462 11 M N -0.016 119.464 119.600 -0.199 0.000 2.605 11 M HA 0.560 5.040 4.480 -0.001 0.000 0.281 11 M C -2.464 173.719 176.300 -0.194 0.000 1.166 11 M CA -0.862 54.342 55.300 -0.161 0.000 0.875 11 M CB 0.992 33.563 32.600 -0.047 0.000 1.732 11 M HN 0.636 nan 8.290 nan 0.000 0.504 12 Y N 0.884 121.238 120.300 0.090 0.000 2.387 12 Y HA 0.904 5.453 4.550 -0.001 0.000 0.336 12 Y C 0.081 176.040 175.900 0.098 0.000 1.067 12 Y CA -0.260 57.921 58.100 0.135 0.000 1.114 12 Y CB 2.222 40.806 38.460 0.207 0.000 1.208 12 Y HN 0.958 nan 8.280 nan 0.000 0.458 13 A N 1.260 124.230 122.820 0.250 0.000 2.587 13 A HA 0.814 5.133 4.320 -0.001 0.000 0.293 13 A C -1.023 176.635 177.584 0.122 0.000 1.087 13 A CA -0.775 51.346 52.037 0.140 0.000 0.692 13 A CB 1.256 20.301 19.000 0.074 0.000 1.291 13 A HN 0.568 nan 8.150 nan 0.000 0.407 14 S N 0.092 115.837 115.700 0.075 0.000 2.690 14 S HA 0.622 5.091 4.470 -0.001 0.000 0.291 14 S C 0.004 174.631 174.600 0.044 0.000 1.138 14 S CA -0.589 57.644 58.200 0.055 0.000 1.013 14 S CB 0.806 64.023 63.200 0.029 0.000 1.053 14 S HN 0.563 nan 8.310 nan 0.000 0.539 15 L N 1.710 122.959 121.223 0.044 0.000 2.485 15 L HA 0.344 4.684 4.340 -0.001 0.000 0.275 15 L C 1.569 178.446 176.870 0.011 0.000 1.207 15 L CA 0.625 55.489 54.840 0.039 0.000 0.855 15 L CB -0.269 41.815 42.059 0.040 0.000 1.114 15 L HN 1.082 nan 8.230 nan 0.000 0.485 16 G N 1.476 110.274 108.800 -0.003 0.000 2.258 16 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.233 16 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.233 16 G C 0.254 175.138 174.900 -0.027 0.000 1.006 16 G CA -0.220 44.870 45.100 -0.017 0.000 0.620 16 G HN 0.623 nan 8.290 nan 0.000 0.511 17 E N 0.490 120.677 120.200 -0.023 0.000 2.392 17 E HA 0.409 4.759 4.350 -0.001 0.000 0.259 17 E C 0.522 177.084 176.600 -0.063 0.000 1.108 17 E CA -0.510 55.871 56.400 -0.032 0.000 0.916 17 E CB 0.771 30.461 29.700 -0.016 0.000 0.989 17 E HN 0.355 nan 8.360 nan 0.000 0.432 18 R N 1.596 122.055 120.500 -0.068 0.000 2.229 18 R HA 0.271 4.611 4.340 -0.001 0.000 0.328 18 R C -1.333 174.904 176.300 -0.105 0.000 1.009 18 R CA -0.349 55.693 56.100 -0.098 0.000 0.864 18 R CB 0.676 30.926 30.300 -0.084 0.000 1.085 18 R HN 0.232 nan 8.270 nan 0.000 0.453 19 V N 4.171 123.995 119.914 -0.150 0.000 2.417 19 V HA 0.355 4.475 4.120 -0.001 0.000 0.291 19 V C -0.317 175.660 176.094 -0.196 0.000 1.024 19 V CA -0.439 61.767 62.300 -0.158 0.000 0.861 19 V CB 2.047 33.757 31.823 -0.188 0.000 0.985 19 V HN 0.839 nan 8.190 nan 0.000 0.436 20 T N 6.436 120.896 114.554 -0.157 0.000 2.812 20 T HA 0.670 5.020 4.350 -0.001 0.000 0.282 20 T C -0.479 174.131 174.700 -0.151 0.000 0.990 20 T CA -0.200 61.800 62.100 -0.166 0.000 0.960 20 T CB 1.164 69.968 68.868 -0.107 0.000 0.948 20 T HN 0.367 nan 8.240 nan 0.000 0.438 21 I N 3.271 123.715 120.570 -0.209 0.000 2.465 21 I HA 0.469 4.638 4.170 -0.001 0.000 0.291 21 I C 0.581 176.683 176.117 -0.026 0.000 1.014 21 I CA -0.772 60.445 61.300 -0.139 0.000 1.093 21 I CB 2.179 40.030 38.000 -0.249 0.000 1.267 21 I HN 0.672 nan 8.210 nan 0.000 0.431 22 T N 1.720 116.354 114.554 0.133 0.000 2.940 22 T HA 0.620 4.969 4.350 -0.001 0.000 0.288 22 T C -0.797 174.139 174.700 0.393 0.000 1.033 22 T CA -0.775 61.480 62.100 0.258 0.000 1.033 22 T CB 1.959 70.915 68.868 0.148 0.000 1.079 22 T HN 0.670 nan 8.240 nan 0.000 0.496 23 c N 2.327 121.171 118.600 0.406 0.000 2.551 23 c HA 0.748 5.317 4.570 -0.001 0.000 0.332 23 c C -1.020 173.208 174.090 0.231 0.000 1.139 23 c CA -0.676 55.822 56.329 0.282 0.000 1.328 23 c CB 0.809 43.415 42.510 0.159 0.000 1.903 23 c HN 1.058 nan 8.230 nan 0.000 0.459 24 K N 4.255 124.750 120.400 0.158 0.000 2.376 24 K HA 0.723 5.042 4.320 -0.001 0.000 0.257 24 K C -0.371 176.292 176.600 0.104 0.000 0.939 24 K CA -0.047 56.323 56.287 0.138 0.000 0.809 24 K CB 1.801 34.359 32.500 0.098 0.000 1.121 24 K HN 0.908 nan 8.250 nan 0.000 0.425 25 A N 2.032 124.921 122.820 0.114 0.000 2.293 25 A HA 0.273 4.592 4.320 -0.001 0.000 0.302 25 A C 1.103 178.721 177.584 0.056 0.000 1.119 25 A CA -0.109 51.967 52.037 0.066 0.000 0.823 25 A CB 0.624 19.656 19.000 0.054 0.000 1.097 25 A HN 0.852 nan 8.150 nan 0.000 0.491 26 S N 0.399 116.123 115.700 0.040 0.000 2.447 26 S HA -0.044 4.425 4.470 -0.001 0.000 0.233 26 S C 0.723 175.342 174.600 0.032 0.000 1.006 26 S CA 1.122 59.343 58.200 0.035 0.000 0.957 26 S CB -0.426 62.793 63.200 0.032 0.000 0.773 26 S HN 0.935 nan 8.310 nan 0.000 0.507 27 Q N 0.151 119.970 119.800 0.031 0.000 2.605 27 Q HA 0.441 4.780 4.340 -0.001 0.000 0.296 27 Q C -1.858 174.165 176.000 0.038 0.000 1.056 27 Q CA -1.014 54.806 55.803 0.029 0.000 0.778 27 Q CB 0.610 29.360 28.738 0.021 0.000 1.497 27 Q HN 0.030 nan 8.270 nan 0.000 0.443 28 D N 1.278 121.699 120.400 0.035 0.000 2.401 28 D HA 0.088 4.728 4.640 -0.001 0.000 0.254 28 D C 0.655 176.981 176.300 0.043 0.000 1.192 28 D CA -0.188 53.841 54.000 0.048 0.000 0.885 28 D CB 0.537 41.355 40.800 0.030 0.000 1.147 28 D HN 0.622 nan 8.370 nan 0.000 0.478 29 I N 0.318 120.926 120.570 0.062 0.000 3.956 29 I HA 0.229 4.398 4.170 -0.001 0.000 0.333 29 I C 0.521 176.642 176.117 0.008 0.000 1.302 29 I CA -0.393 60.907 61.300 -0.001 0.000 1.122 29 I CB -0.423 37.503 38.000 -0.123 0.000 1.013 29 I HN 0.254 nan 8.210 nan 0.000 0.405 30 N N 2.267 120.984 118.700 0.029 0.000 2.727 30 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 30 N C 0.433 175.767 175.510 -0.294 0.000 1.048 30 N CA 0.956 53.966 53.050 -0.067 0.000 0.714 30 N CB -1.265 37.215 38.487 -0.010 0.000 0.959 30 N HN 0.607 nan 8.380 nan 0.000 0.544 31 S N -2.665 112.965 115.700 -0.116 0.000 3.146 31 S HA -0.283 4.187 4.470 -0.001 0.000 0.285 31 S C -0.100 174.197 174.600 -0.505 0.000 1.293 31 S CA 1.098 59.171 58.200 -0.212 0.000 1.137 31 S CB -1.642 61.452 63.200 -0.177 0.000 1.357 31 S HN 0.538 nan 8.310 nan 0.000 0.678 32 Y N 1.475 121.488 120.300 -0.478 0.000 2.724 32 Y HA 0.537 5.086 4.550 -0.001 0.000 0.354 32 Y C 0.474 175.650 175.900 -1.206 0.000 1.270 32 Y CA -0.262 57.260 58.100 -0.964 0.000 1.902 32 Y CB 0.169 38.030 38.460 -0.999 0.000 1.981 32 Y HN 0.319 nan 8.280 nan 0.000 0.428 33 L N 0.559 121.397 121.223 -0.641 0.000 2.381 33 L HA 0.648 4.987 4.340 -0.001 0.000 0.268 33 L C -0.608 176.164 176.870 -0.164 0.000 0.997 33 L CA -0.258 54.268 54.840 -0.524 0.000 0.818 33 L CB 2.232 43.789 42.059 -0.837 0.000 1.310 33 L HN 0.121 nan 8.230 nan 0.000 0.416 34 S N 2.513 118.135 115.700 -0.129 0.000 2.599 34 S HA 0.690 5.159 4.470 -0.001 0.000 0.294 34 S C -1.684 172.666 174.600 -0.416 0.000 1.094 34 S CA -0.367 57.742 58.200 -0.152 0.000 0.931 34 S CB 1.680 64.818 63.200 -0.102 0.000 1.093 34 S HN 0.580 nan 8.310 nan 0.000 0.488 35 W N 1.398 122.463 121.300 -0.391 0.000 2.819 35 W HA 0.697 5.356 4.660 -0.001 0.000 0.337 35 W C -1.267 174.945 176.519 -0.513 0.000 1.077 35 W CA -0.536 56.681 57.345 -0.214 0.000 1.226 35 W CB 1.168 30.620 29.460 -0.014 0.000 1.419 35 W HN 0.473 nan 8.180 nan 0.000 0.502 36 F N 1.211 121.470 119.950 0.515 0.000 2.603 36 F HA 0.434 4.961 4.527 -0.001 0.000 0.317 36 F C -0.137 175.808 175.800 0.241 0.000 1.066 36 F CA -1.260 56.937 58.000 0.328 0.000 0.941 36 F CB 2.063 41.243 39.000 0.300 0.000 1.291 36 F HN 0.131 nan 8.300 nan 0.000 0.472 37 Q N 2.248 122.170 119.800 0.203 0.000 2.340 37 Q HA 0.430 4.770 4.340 -0.001 0.000 0.268 37 Q C -1.692 174.260 176.000 -0.078 0.000 1.031 37 Q CA -0.704 54.985 55.803 -0.190 0.000 0.804 37 Q CB 2.434 31.010 28.738 -0.269 0.000 1.286 37 Q HN 0.821 nan 8.270 nan 0.000 0.448 38 Q N 3.285 123.001 119.800 -0.139 0.000 2.323 38 Q HA 0.425 4.765 4.340 -0.001 0.000 0.271 38 Q C -1.524 174.424 176.000 -0.086 0.000 1.048 38 Q CA -0.602 55.177 55.803 -0.040 0.000 0.792 38 Q CB 1.813 30.597 28.738 0.077 0.000 1.280 38 Q HN 0.516 nan 8.270 nan 0.000 0.441 39 K N 3.540 123.906 120.400 -0.055 0.000 2.118 39 K HA 0.488 4.808 4.320 -0.001 0.000 0.254 39 K C -2.538 174.049 176.600 -0.021 0.000 0.961 39 K CA -2.044 54.213 56.287 -0.049 0.000 0.876 39 K CB 1.248 33.721 32.500 -0.045 0.000 1.077 39 K HN 0.435 nan 8.250 nan 0.000 0.440 40 P HA -0.123 nan 4.420 nan 0.000 0.259 40 P C 0.509 177.810 177.300 0.001 0.000 1.163 40 P CA 1.257 64.358 63.100 0.002 0.000 0.760 40 P CB 0.196 31.902 31.700 0.011 0.000 0.762 41 G N 1.924 110.725 108.800 0.001 0.000 2.166 41 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 41 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 41 G C 0.215 175.111 174.900 -0.006 0.000 0.986 41 G CA 0.229 45.328 45.100 -0.002 0.000 0.683 41 G HN 0.540 nan 8.290 nan 0.000 0.527 42 K N -0.177 120.218 120.400 -0.008 0.000 2.306 42 K HA 0.602 4.921 4.320 -0.001 0.000 0.236 42 K C 0.172 176.763 176.600 -0.014 0.000 1.013 42 K CA -0.610 55.671 56.287 -0.010 0.000 0.857 42 K CB 1.470 33.965 32.500 -0.008 0.000 1.214 42 K HN 0.097 nan 8.250 nan 0.000 0.449 43 S N 2.265 117.956 115.700 -0.014 0.000 2.576 43 S HA 0.200 4.669 4.470 -0.001 0.000 0.276 43 S C -2.240 172.357 174.600 -0.005 0.000 1.339 43 S CA -0.990 57.198 58.200 -0.020 0.000 1.039 43 S CB 0.389 63.580 63.200 -0.015 0.000 0.902 43 S HN 0.330 nan 8.310 nan 0.000 0.516 44 P HA 0.186 nan 4.420 nan 0.000 0.271 44 P C -0.689 176.671 177.300 0.100 0.000 1.233 44 P CA -0.327 62.802 63.100 0.047 0.000 0.789 44 P CB 0.342 32.029 31.700 -0.021 0.000 0.951 45 K N -0.454 120.048 120.400 0.170 0.000 2.378 45 K HA 0.484 4.804 4.320 -0.001 0.000 0.252 45 K C -1.112 175.657 176.600 0.282 0.000 0.931 45 K CA -0.606 55.778 56.287 0.161 0.000 0.794 45 K CB 1.081 33.614 32.500 0.053 0.000 1.181 45 K HN 0.212 nan 8.250 nan 0.000 0.425 46 T N 4.582 119.306 114.554 0.283 0.000 2.814 46 T HA 0.179 4.528 4.350 -0.001 0.000 0.297 46 T C 1.042 175.738 174.700 -0.007 0.000 0.956 46 T CA -0.404 61.774 62.100 0.131 0.000 1.123 46 T CB 0.555 69.507 68.868 0.139 0.000 0.902 46 T HN 0.576 nan 8.240 nan 0.000 0.528 47 L N 2.565 123.738 121.223 -0.084 0.000 2.362 47 L HA 0.389 4.729 4.340 -0.001 0.000 0.204 47 L C 0.337 177.218 176.870 0.019 0.000 1.060 47 L CA 0.437 55.233 54.840 -0.074 0.000 0.827 47 L CB 0.224 42.213 42.059 -0.117 0.000 1.027 47 L HN 0.482 nan 8.230 nan 0.000 0.474 48 I N -0.772 119.833 120.570 0.058 0.000 2.722 48 I HA 0.291 4.460 4.170 -0.001 0.000 0.295 48 I C -1.203 175.003 176.117 0.147 0.000 1.161 48 I CA -0.658 60.715 61.300 0.121 0.000 1.032 48 I CB 2.055 40.179 38.000 0.208 0.000 1.244 48 I HN -0.025 nan 8.210 nan 0.000 0.421 49 Y N 2.277 122.598 120.300 0.035 0.000 2.576 49 Y HA 0.743 5.292 4.550 -0.001 0.000 0.346 49 Y C 0.591 176.551 175.900 0.099 0.000 1.018 49 Y CA -1.874 56.262 58.100 0.060 0.000 1.050 49 Y CB 0.782 39.260 38.460 0.030 0.000 1.280 49 Y HN 0.602 nan 8.280 nan 0.000 0.474 50 R N 1.681 122.326 120.500 0.241 0.000 3.322 50 R HA -0.224 4.115 4.340 -0.001 0.000 0.253 50 R C 0.800 177.045 176.300 -0.092 0.000 0.987 50 R CA 1.233 57.345 56.100 0.020 0.000 0.666 50 R CB -1.680 28.615 30.300 -0.009 0.000 1.072 50 R HN 1.980 nan 8.270 nan 0.000 0.447 51 A N -0.921 121.868 122.820 -0.051 0.000 3.310 51 A HA -0.411 3.908 4.320 -0.001 0.000 0.240 51 A C 1.086 178.735 177.584 0.109 0.000 0.530 51 A CA 2.277 54.346 52.037 0.053 0.000 1.129 51 A CB -1.794 17.289 19.000 0.137 0.000 1.333 51 A HN 1.173 nan 8.150 nan 0.000 0.674 52 N N -2.314 116.376 118.700 -0.016 0.000 2.193 52 N HA 0.203 4.942 4.740 -0.001 0.000 0.236 52 N C -0.194 175.244 175.510 -0.119 0.000 1.347 52 N CA -0.471 52.564 53.050 -0.025 0.000 0.812 52 N CB 0.595 39.075 38.487 -0.012 0.000 1.297 52 N HN 0.542 nan 8.380 nan 0.000 0.499 53 R N 1.349 121.679 120.500 -0.283 0.000 2.255 53 R HA 0.306 4.645 4.340 -0.001 0.000 0.326 53 R C -0.943 175.175 176.300 -0.304 0.000 0.986 53 R CA -0.813 55.020 56.100 -0.445 0.000 0.847 53 R CB 2.053 31.727 30.300 -1.043 0.000 1.111 53 R HN 0.106 nan 8.270 nan 0.000 0.452 54 L N 3.934 125.103 121.223 -0.090 0.000 2.360 54 L HA 0.113 4.453 4.340 -0.001 0.000 0.276 54 L C -0.134 176.819 176.870 0.139 0.000 1.121 54 L CA -0.082 54.780 54.840 0.037 0.000 0.845 54 L CB 1.272 43.361 42.059 0.050 0.000 1.143 54 L HN 0.305 nan 8.230 nan 0.000 0.452 55 V N 4.331 124.357 119.914 0.186 0.000 2.673 55 V HA -0.053 4.067 4.120 -0.001 0.000 0.303 55 V C 0.393 176.559 176.094 0.121 0.000 1.046 55 V CA -0.271 62.152 62.300 0.205 0.000 1.126 55 V CB 0.664 32.562 31.823 0.125 0.000 0.934 55 V HN 0.819 nan 8.190 nan 0.000 0.487 56 D N 3.390 123.854 120.400 0.107 0.000 2.533 56 D HA 0.316 4.955 4.640 -0.001 0.000 0.236 56 D C 1.140 177.471 176.300 0.050 0.000 1.137 56 D CA 1.795 55.838 54.000 0.071 0.000 0.867 56 D CB 0.543 41.375 40.800 0.054 0.000 1.170 56 D HN 0.928 nan 8.370 nan 0.000 0.474 57 G N 1.968 110.796 108.800 0.047 0.000 2.217 57 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 57 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 57 G C 0.341 175.264 174.900 0.039 0.000 0.990 57 G CA 0.170 45.293 45.100 0.039 0.000 0.627 57 G HN 0.636 nan 8.290 nan 0.000 0.522 58 V N 2.742 122.678 119.914 0.037 0.000 2.614 58 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 58 V C -1.199 174.949 176.094 0.090 0.000 1.049 58 V CA -1.081 61.232 62.300 0.022 0.000 1.038 58 V CB 1.156 32.965 31.823 -0.025 0.000 0.980 58 V HN 0.161 nan 8.190 nan 0.000 0.481 59 P HA 0.052 nan 4.420 nan 0.000 0.266 59 P C 0.841 178.269 177.300 0.213 0.000 1.195 59 P CA 0.081 63.293 63.100 0.187 0.000 0.768 59 P CB 0.537 32.381 31.700 0.240 0.000 0.838 60 S N 3.340 119.113 115.700 0.122 0.000 2.500 60 S HA -0.191 4.278 4.470 -0.001 0.000 0.239 60 S C 1.469 176.101 174.600 0.054 0.000 0.989 60 S CA 0.560 58.811 58.200 0.085 0.000 0.951 60 S CB -0.691 62.537 63.200 0.046 0.000 0.759 60 S HN 0.558 nan 8.310 nan 0.000 0.523 61 R N -0.365 120.152 120.500 0.028 0.000 2.285 61 R HA 0.134 4.473 4.340 -0.001 0.000 0.213 61 R C -0.416 175.737 176.300 -0.244 0.000 1.068 61 R CA 0.324 56.353 56.100 -0.118 0.000 1.004 61 R CB -0.552 29.629 30.300 -0.198 0.000 0.873 61 R HN 0.422 nan 8.270 nan 0.000 0.467 62 F N 1.908 121.834 119.950 -0.040 0.000 2.394 62 F HA 0.305 4.831 4.527 -0.001 0.000 0.340 62 F C 0.403 176.161 175.800 -0.071 0.000 1.105 62 F CA -0.183 57.777 58.000 -0.067 0.000 1.124 62 F CB 1.724 40.704 39.000 -0.033 0.000 1.145 62 F HN 0.089 nan 8.300 nan 0.000 0.505 63 S N 1.279 116.996 115.700 0.029 0.000 2.550 63 S HA 0.890 5.359 4.470 -0.001 0.000 0.270 63 S C -0.765 173.811 174.600 -0.040 0.000 1.145 63 S CA -0.851 57.351 58.200 0.003 0.000 0.852 63 S CB 1.599 64.782 63.200 -0.029 0.000 1.119 63 S HN 0.926 nan 8.310 nan 0.000 0.465 64 G N 0.323 109.127 108.800 0.007 0.000 2.537 64 G HA2 0.826 4.786 3.960 -0.001 0.000 0.308 64 G HA3 0.826 4.786 3.960 -0.001 0.000 0.308 64 G C -0.692 174.257 174.900 0.081 0.000 1.237 64 G CA -0.442 44.686 45.100 0.046 0.000 0.968 64 G HN 1.721 nan 8.290 nan 0.000 0.481 65 S N -1.507 114.272 115.700 0.132 0.000 2.643 65 S HA 0.949 5.419 4.470 -0.001 0.000 0.270 65 S C -0.085 174.580 174.600 0.108 0.000 1.166 65 S CA 0.096 58.349 58.200 0.088 0.000 0.815 65 S CB 1.537 64.746 63.200 0.015 0.000 1.139 65 S HN 2.667 nan 8.310 nan 0.000 0.472 66 G N -0.116 108.664 108.800 -0.032 0.000 2.371 66 G HA2 0.478 4.437 3.960 -0.001 0.000 0.663 66 G HA3 0.478 4.437 3.960 -0.001 0.000 0.663 66 G C -0.548 174.107 174.900 -0.408 0.000 1.311 66 G CA 0.295 45.230 45.100 -0.274 0.000 0.985 66 G HN 2.438 nan 8.290 nan 0.000 0.566 67 S N -1.836 113.430 115.700 -0.723 0.000 2.655 67 S HA 0.927 5.397 4.470 -0.001 0.000 0.266 67 S C 1.270 175.606 174.600 -0.440 0.000 1.149 67 S CA 0.688 58.623 58.200 -0.441 0.000 0.818 67 S CB 1.062 64.158 63.200 -0.175 0.000 1.130 67 S HN 3.072 nan 8.310 nan 0.000 0.476 68 G N 1.483 110.212 108.800 -0.120 0.000 2.620 68 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.315 68 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.315 68 G C 0.494 175.424 174.900 0.051 0.000 1.179 68 G CA 1.019 46.094 45.100 -0.042 0.000 0.971 68 G HN 1.006 nan 8.290 nan 0.000 0.544 69 Q N 0.915 120.707 119.800 -0.014 0.000 2.281 69 Q HA 0.224 4.564 4.340 -0.001 0.000 0.215 69 Q C -0.405 175.640 176.000 0.076 0.000 0.867 69 Q CA 0.306 56.167 55.803 0.096 0.000 0.940 69 Q CB 0.816 29.585 28.738 0.051 0.000 1.111 69 Q HN 0.617 nan 8.270 nan 0.000 0.513 70 D N -0.013 120.257 120.400 -0.216 0.000 2.502 70 D HA 0.336 4.975 4.640 -0.001 0.000 0.249 70 D C -1.052 174.970 176.300 -0.463 0.000 1.092 70 D CA -0.203 53.707 54.000 -0.150 0.000 0.839 70 D CB 1.407 42.142 40.800 -0.108 0.000 1.264 70 D HN -0.056 nan 8.370 nan 0.000 0.511 71 Y N 0.098 120.457 120.300 0.098 0.000 2.634 71 Y HA 0.465 5.015 4.550 -0.001 0.000 0.340 71 Y C 0.322 176.398 175.900 0.293 0.000 1.058 71 Y CA -0.754 57.452 58.100 0.176 0.000 1.081 71 Y CB 2.212 40.777 38.460 0.176 0.000 1.295 71 Y HN 0.330 nan 8.280 nan 0.000 0.487 72 S N 0.776 116.754 115.700 0.464 0.000 2.550 72 S HA 0.715 5.184 4.470 -0.001 0.000 0.270 72 S C -2.164 172.400 174.600 -0.059 0.000 1.145 72 S CA -0.810 57.536 58.200 0.244 0.000 0.852 72 S CB 1.933 65.170 63.200 0.062 0.000 1.119 72 S HN 0.677 nan 8.310 nan 0.000 0.465 73 L N 1.371 122.228 121.223 -0.609 0.000 2.341 73 L HA 0.843 5.182 4.340 -0.001 0.000 0.278 73 L C -0.858 175.712 176.870 -0.499 0.000 1.005 73 L CA 0.296 54.606 54.840 -0.883 0.000 0.818 73 L CB 2.002 43.026 42.059 -1.725 0.000 1.259 73 L HN 0.933 nan 8.230 nan 0.000 0.418 74 T N 6.094 120.441 114.554 -0.345 0.000 2.848 74 T HA 0.593 4.943 4.350 -0.001 0.000 0.285 74 T C -0.404 174.098 174.700 -0.330 0.000 0.995 74 T CA -0.140 61.790 62.100 -0.284 0.000 0.970 74 T CB 1.078 69.834 68.868 -0.188 0.000 0.976 74 T HN 0.431 nan 8.240 nan 0.000 0.441 75 I N 2.938 123.279 120.570 -0.383 0.000 2.354 75 I HA 0.182 4.352 4.170 -0.001 0.000 0.286 75 I C 1.648 177.569 176.117 -0.325 0.000 1.007 75 I CA -0.513 60.478 61.300 -0.514 0.000 1.167 75 I CB 1.711 39.346 38.000 -0.610 0.000 1.320 75 I HN 0.795 nan 8.210 nan 0.000 0.458 76 S N 3.102 118.637 115.700 -0.275 0.000 2.382 76 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 76 S C 0.923 175.436 174.600 -0.145 0.000 1.027 76 S CA 0.685 58.780 58.200 -0.175 0.000 0.991 76 S CB 0.020 63.139 63.200 -0.135 0.000 0.823 76 S HN 0.589 nan 8.310 nan 0.000 0.469 77 S N 0.360 115.964 115.700 -0.159 0.000 2.737 77 S HA 0.508 4.978 4.470 -0.001 0.000 0.269 77 S C -0.934 173.598 174.600 -0.113 0.000 1.150 77 S CA -0.889 57.246 58.200 -0.107 0.000 1.077 77 S CB 0.740 63.895 63.200 -0.075 0.000 1.075 77 S HN 0.443 nan 8.310 nan 0.000 0.476 78 L N 4.496 125.662 121.223 -0.095 0.000 2.485 78 L HA 0.442 4.782 4.340 -0.001 0.000 0.275 78 L C 0.192 177.053 176.870 -0.015 0.000 1.207 78 L CA 1.211 56.006 54.840 -0.075 0.000 0.855 78 L CB 0.419 42.453 42.059 -0.041 0.000 1.114 78 L HN 0.730 nan 8.230 nan 0.000 0.485 79 E N 2.370 122.576 120.200 0.010 0.000 2.299 79 E HA 0.079 4.428 4.350 -0.001 0.000 0.265 79 E C -0.507 176.169 176.600 0.126 0.000 0.911 79 E CA -0.665 55.778 56.400 0.073 0.000 0.789 79 E CB 1.351 31.091 29.700 0.067 0.000 1.246 79 E HN 0.610 nan 8.360 nan 0.000 0.427 80 Y N 2.230 122.553 120.300 0.040 0.000 2.207 80 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 80 Y C 1.902 177.845 175.900 0.071 0.000 1.156 80 Y CA 2.375 60.504 58.100 0.048 0.000 1.182 80 Y CB 0.125 38.604 38.460 0.031 0.000 0.979 80 Y HN 0.628 nan 8.280 nan 0.000 0.521 81 E N -1.431 118.783 120.200 0.023 0.000 2.409 81 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 81 E C 0.880 177.496 176.600 0.027 0.000 1.024 81 E CA 1.218 57.610 56.400 -0.014 0.000 0.861 81 E CB -0.300 29.444 29.700 0.073 0.000 0.788 81 E HN 0.433 nan 8.360 nan 0.000 0.521 82 D N 0.465 120.916 120.400 0.085 0.000 2.355 82 D HA 0.013 4.652 4.640 -0.001 0.000 0.218 82 D C 0.388 176.805 176.300 0.195 0.000 1.004 82 D CA 0.374 54.512 54.000 0.230 0.000 0.880 82 D CB 0.062 40.995 40.800 0.223 0.000 0.911 82 D HN 0.191 nan 8.370 nan 0.000 0.528 83 M N 0.529 120.127 119.600 -0.003 0.000 2.248 83 M HA 0.382 4.861 4.480 -0.001 0.000 0.337 83 M C 1.236 177.527 176.300 -0.014 0.000 1.121 83 M CA 0.512 55.807 55.300 -0.008 0.000 1.155 83 M CB 0.447 32.952 32.600 -0.159 0.000 1.514 83 M HN 0.168 nan 8.290 nan 0.000 0.452 84 G N 2.420 111.227 108.800 0.011 0.000 2.339 84 G HA2 0.239 4.198 3.960 -0.001 0.000 0.275 84 G HA3 0.239 4.198 3.960 -0.001 0.000 0.275 84 G C -1.656 173.177 174.900 -0.111 0.000 1.323 84 G CA -1.060 43.990 45.100 -0.083 0.000 0.927 84 G HN 0.601 nan 8.290 nan 0.000 0.486 85 I N 0.314 120.742 120.570 -0.237 0.000 2.474 85 I HA 0.566 4.735 4.170 -0.001 0.000 0.294 85 I C -1.010 174.816 176.117 -0.485 0.000 1.005 85 I CA -0.835 60.308 61.300 -0.261 0.000 1.113 85 I CB 1.934 39.785 38.000 -0.247 0.000 1.289 85 I HN 0.440 nan 8.210 nan 0.000 0.436 86 Y N 4.406 124.585 120.300 -0.201 0.000 2.429 86 Y HA 0.572 5.122 4.550 -0.001 0.000 0.342 86 Y C -0.853 174.984 175.900 -0.105 0.000 1.004 86 Y CA -0.636 57.458 58.100 -0.010 0.000 1.075 86 Y CB 1.618 40.138 38.460 0.099 0.000 1.214 86 Y HN 0.312 nan 8.280 nan 0.000 0.455 87 Y N 0.936 121.556 120.300 0.533 0.000 2.477 87 Y HA 0.569 5.118 4.550 -0.001 0.000 0.347 87 Y C -0.149 176.075 175.900 0.539 0.000 0.981 87 Y CA -1.317 57.080 58.100 0.494 0.000 1.033 87 Y CB 1.562 40.250 38.460 0.380 0.000 1.245 87 Y HN 0.744 nan 8.280 nan 0.000 0.455 88 c N 1.941 120.748 118.600 0.346 0.000 2.358 88 c HA 0.923 5.492 4.570 -0.001 0.000 0.354 88 c C -0.769 173.354 174.090 0.055 0.000 1.183 88 c CA -1.078 55.073 56.329 -0.296 0.000 2.150 88 c CB 0.916 42.803 42.510 -1.038 0.000 2.361 88 c HN 0.819 nan 8.230 nan 0.000 0.535 89 L N 2.290 123.432 121.223 -0.135 0.000 2.516 89 L HA 0.545 4.884 4.340 -0.001 0.000 0.267 89 L C -0.681 176.046 176.870 -0.239 0.000 0.957 89 L CA -0.137 54.578 54.840 -0.208 0.000 0.860 89 L CB 1.848 43.771 42.059 -0.226 0.000 1.265 89 L HN 0.985 nan 8.230 nan 0.000 0.403 90 Q N 3.561 123.204 119.800 -0.262 0.000 2.241 90 Q HA 0.514 4.854 4.340 -0.001 0.000 0.254 90 Q C -1.122 174.687 176.000 -0.319 0.000 0.917 90 Q CA -0.035 55.571 55.803 -0.328 0.000 0.919 90 Q CB 1.179 29.756 28.738 -0.269 0.000 1.237 90 Q HN 0.637 nan 8.270 nan 0.000 0.434 91 Y N -0.550 119.457 120.300 -0.488 0.000 2.672 91 Y HA 0.454 5.004 4.550 -0.001 0.000 0.272 91 Y C -0.115 175.390 175.900 -0.658 0.000 1.055 91 Y CA -1.085 56.413 58.100 -1.003 0.000 1.151 91 Y CB 0.065 37.703 38.460 -1.370 0.000 1.190 91 Y HN 0.737 nan 8.280 nan 0.000 0.574 92 D N 1.121 121.241 120.400 -0.466 0.000 2.183 92 D HA 0.034 4.673 4.640 -0.001 0.000 0.205 92 D C -0.083 176.063 176.300 -0.257 0.000 0.962 92 D CA 1.279 55.076 54.000 -0.339 0.000 0.849 92 D CB 0.610 41.320 40.800 -0.150 0.000 0.978 92 D HN 0.529 nan 8.370 nan 0.000 0.488 93 E N -1.505 118.604 120.200 -0.152 0.000 2.356 93 E HA 0.309 4.658 4.350 -0.001 0.000 0.275 93 E C -1.169 175.417 176.600 -0.024 0.000 0.904 93 E CA -0.742 55.577 56.400 -0.136 0.000 0.757 93 E CB 1.266 30.938 29.700 -0.046 0.000 1.232 93 E HN -0.127 nan 8.360 nan 0.000 0.442 94 F N 2.980 122.974 119.950 0.073 0.000 2.471 94 F HA 0.259 4.785 4.527 -0.001 0.000 0.353 94 F C -1.427 174.362 175.800 -0.018 0.000 1.113 94 F CA -1.485 56.488 58.000 -0.045 0.000 1.262 94 F CB 0.026 38.949 39.000 -0.128 0.000 1.146 94 F HN 0.209 nan 8.300 nan 0.000 0.578 95 P HA 0.134 nan 4.420 nan 0.000 0.284 95 P C -1.236 176.178 177.300 0.189 0.000 1.253 95 P CA -0.372 62.818 63.100 0.151 0.000 0.800 95 P CB 0.515 32.255 31.700 0.066 0.000 0.961 96 Y N 0.896 121.262 120.300 0.111 0.000 2.597 96 Y HA 0.260 4.809 4.550 -0.001 0.000 0.336 96 Y C 1.499 177.353 175.900 -0.077 0.000 1.216 96 Y CA -0.196 57.886 58.100 -0.030 0.000 1.463 96 Y CB -0.291 38.135 38.460 -0.057 0.000 1.303 96 Y HN 0.338 nan 8.280 nan 0.000 0.576 97 T N 0.420 114.993 114.554 0.032 0.000 2.900 97 T HA 0.745 5.094 4.350 -0.001 0.000 0.295 97 T C -0.910 173.756 174.700 -0.057 0.000 1.044 97 T CA -0.919 61.197 62.100 0.025 0.000 0.995 97 T CB 1.326 70.232 68.868 0.063 0.000 1.072 97 T HN 0.219 nan 8.240 nan 0.000 0.473 98 F N 0.479 120.457 119.950 0.047 0.000 2.483 98 F HA 0.682 5.209 4.527 -0.001 0.000 0.329 98 F C 1.364 177.214 175.800 0.084 0.000 1.064 98 F CA -0.528 57.504 58.000 0.054 0.000 0.986 98 F CB 1.411 40.411 39.000 0.001 0.000 1.218 98 F HN 0.972 nan 8.300 nan 0.000 0.484 99 G N -0.251 108.762 108.800 0.354 0.000 2.616 99 G HA2 0.313 4.272 3.960 -0.001 0.000 0.268 99 G HA3 0.313 4.272 3.960 -0.001 0.000 0.268 99 G C 0.442 175.548 174.900 0.344 0.000 1.213 99 G CA -0.255 45.011 45.100 0.275 0.000 0.926 99 G HN 0.715 nan 8.290 nan 0.000 0.523 100 S N -1.107 114.748 115.700 0.257 0.000 2.593 100 S HA 0.444 4.914 4.470 -0.001 0.000 0.217 100 S C 1.141 175.901 174.600 0.265 0.000 0.966 100 S CA 0.449 58.796 58.200 0.244 0.000 0.914 100 S CB -0.502 62.789 63.200 0.151 0.000 0.776 100 S HN 2.288 nan 8.310 nan 0.000 0.523 101 G N -0.058 108.879 108.800 0.229 0.000 2.692 101 G HA2 0.014 3.973 3.960 -0.001 0.000 0.686 101 G HA3 0.014 3.973 3.960 -0.001 0.000 0.686 101 G C -0.692 174.186 174.900 -0.037 0.000 1.243 101 G CA -0.599 44.445 45.100 -0.094 0.000 0.782 101 G HN 0.395 nan 8.290 nan 0.000 0.625 102 T N 1.772 116.285 114.554 -0.068 0.000 2.847 102 T HA 0.498 4.847 4.350 -0.001 0.000 0.291 102 T C 0.167 174.875 174.700 0.013 0.000 0.998 102 T CA -0.563 61.549 62.100 0.019 0.000 0.967 102 T CB 1.429 70.350 68.868 0.088 0.000 0.954 102 T HN 0.676 nan 8.240 nan 0.000 0.441 103 K N 3.649 124.040 120.400 -0.015 0.000 2.262 103 K HA 0.444 4.763 4.320 -0.001 0.000 0.282 103 K C -0.948 175.656 176.600 0.006 0.000 1.066 103 K CA -0.712 55.569 56.287 -0.010 0.000 0.901 103 K CB 0.476 32.955 32.500 -0.035 0.000 1.089 103 K HN 0.307 nan 8.250 nan 0.000 0.476 104 L N 4.672 125.941 121.223 0.077 0.000 2.265 104 L HA 0.306 4.645 4.340 -0.001 0.000 0.289 104 L C -0.691 176.229 176.870 0.083 0.000 1.033 104 L CA 0.274 55.166 54.840 0.086 0.000 0.814 104 L CB 1.166 43.343 42.059 0.197 0.000 1.203 104 L HN 0.693 nan 8.230 nan 0.000 0.423 105 E N 2.905 123.155 120.200 0.083 0.000 2.339 105 E HA 0.415 4.764 4.350 -0.001 0.000 0.262 105 E C -1.221 175.574 176.600 0.325 0.000 0.934 105 E CA -1.180 55.346 56.400 0.209 0.000 0.802 105 E CB 2.779 32.652 29.700 0.288 0.000 1.275 105 E HN 0.356 nan 8.360 nan 0.000 0.427 106 I N 1.762 122.538 120.570 0.343 0.000 2.395 106 I HA 0.089 4.258 4.170 -0.001 0.000 0.289 106 I C -0.182 176.107 176.117 0.287 0.000 1.023 106 I CA 0.128 61.599 61.300 0.285 0.000 1.350 106 I CB 0.455 38.607 38.000 0.254 0.000 1.409 106 I HN 0.306 nan 8.210 nan 0.000 0.507 107 K N 7.723 128.247 120.400 0.206 0.000 2.218 107 K HA 0.583 4.902 4.320 -0.001 0.000 0.276 107 K C -0.397 176.092 176.600 -0.184 0.000 1.022 107 K CA -0.382 55.963 56.287 0.096 0.000 0.946 107 K CB 0.666 33.259 32.500 0.154 0.000 1.000 107 K HN 0.806 nan 8.250 nan 0.000 0.468 108 R N 0.287 120.458 120.500 -0.549 0.000 2.909 108 R HA 0.358 4.698 4.340 -0.001 0.000 0.262 108 R C -1.137 174.821 176.300 -0.570 0.000 1.095 108 R CA -1.049 54.715 56.100 -0.560 0.000 0.965 108 R CB 0.279 30.187 30.300 -0.654 0.000 1.300 108 R HN 0.386 nan 8.270 nan 0.000 0.442 109 T N 1.009 115.342 114.554 -0.367 0.000 2.913 109 T HA 0.246 4.595 4.350 -0.001 0.000 0.297 109 T C 0.300 174.971 174.700 -0.048 0.000 1.029 109 T CA -0.603 61.405 62.100 -0.153 0.000 1.104 109 T CB 1.046 69.860 68.868 -0.089 0.000 0.964 109 T HN 0.300 nan 8.240 nan 0.000 0.532 110 V N 1.916 121.915 119.914 0.140 0.000 2.788 110 V HA 0.410 4.530 4.120 -0.001 0.000 0.307 110 V C 0.523 176.735 176.094 0.195 0.000 1.069 110 V CA 0.031 62.497 62.300 0.276 0.000 1.173 110 V CB 0.305 32.252 31.823 0.207 0.000 0.925 110 V HN 1.112 nan 8.190 nan 0.000 0.492 111 A N 4.117 127.092 122.820 0.258 0.000 2.456 111 A HA 0.790 5.109 4.320 -0.001 0.000 0.288 111 A C -0.250 177.414 177.584 0.133 0.000 1.042 111 A CA -0.066 52.064 52.037 0.154 0.000 0.738 111 A CB 1.192 20.259 19.000 0.111 0.000 1.266 111 A HN 1.398 nan 8.150 nan 0.000 0.407 112 A N 3.941 126.798 122.820 0.063 0.000 2.371 112 A HA 0.768 5.087 4.320 -0.001 0.000 0.257 112 A C -2.152 175.381 177.584 -0.085 0.000 1.089 112 A CA -1.229 50.778 52.037 -0.051 0.000 0.794 112 A CB -0.281 18.723 19.000 0.007 0.000 1.029 112 A HN 0.605 nan 8.150 nan 0.000 0.488 113 P HA 0.240 nan 4.420 nan 0.000 0.274 113 P C -0.626 176.601 177.300 -0.122 0.000 1.231 113 P CA -0.213 62.819 63.100 -0.113 0.000 0.790 113 P CB 0.965 32.473 31.700 -0.321 0.000 0.951 114 S N 0.518 116.165 115.700 -0.089 0.000 2.480 114 S HA 0.417 4.886 4.470 -0.001 0.000 0.286 114 S C 0.055 174.375 174.600 -0.466 0.000 1.180 114 S CA -0.600 57.451 58.200 -0.248 0.000 1.075 114 S CB 0.724 63.862 63.200 -0.104 0.000 0.996 114 S HN 0.214 nan 8.310 nan 0.000 0.487 115 V N 3.833 123.350 119.914 -0.662 0.000 2.581 115 V HA 0.656 4.775 4.120 -0.001 0.000 0.303 115 V C -0.985 174.567 176.094 -0.904 0.000 1.041 115 V CA -0.684 61.261 62.300 -0.592 0.000 0.907 115 V CB 0.952 32.569 31.823 -0.343 0.000 0.994 115 V HN 0.779 nan 8.190 nan 0.000 0.442 116 F N 3.394 123.280 119.950 -0.107 0.000 2.588 116 F HA 0.676 5.202 4.527 -0.001 0.000 0.310 116 F C -0.293 175.306 175.800 -0.336 0.000 1.082 116 F CA -0.641 57.205 58.000 -0.256 0.000 0.929 116 F CB 1.960 40.748 39.000 -0.352 0.000 1.254 116 F HN 0.324 nan 8.300 nan 0.000 0.455 117 I N 2.238 122.677 120.570 -0.218 0.000 2.530 117 I HA 0.584 4.754 4.170 -0.001 0.000 0.297 117 I C -1.718 174.205 176.117 -0.324 0.000 1.011 117 I CA -0.767 60.483 61.300 -0.083 0.000 1.107 117 I CB 1.473 39.583 38.000 0.183 0.000 1.285 117 I HN 0.451 nan 8.210 nan 0.000 0.436 118 F N 7.751 127.826 119.950 0.208 0.000 2.496 118 F HA 0.508 5.034 4.527 -0.001 0.000 0.341 118 F C -2.172 173.585 175.800 -0.072 0.000 1.134 118 F CA -2.133 55.890 58.000 0.038 0.000 0.968 118 F CB 1.192 40.213 39.000 0.036 0.000 1.205 118 F HN 0.236 nan 8.300 nan 0.000 0.436 119 P HA 0.193 nan 4.420 nan 0.000 0.274 119 P C -2.592 174.576 177.300 -0.220 0.000 1.246 119 P CA -1.413 61.384 63.100 -0.506 0.000 0.795 119 P CB 0.262 31.233 31.700 -1.214 0.000 1.006 120 P HA 0.019 nan 4.420 nan 0.000 0.272 120 P C 0.059 177.252 177.300 -0.177 0.000 1.223 120 P CA 0.144 63.091 63.100 -0.254 0.000 0.784 120 P CB 0.341 31.766 31.700 -0.458 0.000 0.923 121 S N 0.484 116.106 115.700 -0.129 0.000 2.632 121 S HA 0.165 4.635 4.470 -0.001 0.000 0.267 121 S C 0.843 175.400 174.600 -0.071 0.000 1.276 121 S CA -0.542 57.606 58.200 -0.086 0.000 0.998 121 S CB 0.654 63.811 63.200 -0.072 0.000 0.953 121 S HN 0.387 nan 8.310 nan 0.000 0.547 122 D N 0.912 121.288 120.400 -0.039 0.000 2.224 122 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 122 D C 1.601 177.888 176.300 -0.022 0.000 0.965 122 D CA 1.006 54.996 54.000 -0.017 0.000 0.852 122 D CB -0.099 40.701 40.800 0.001 0.000 0.947 122 D HN 0.696 nan 8.370 nan 0.000 0.494 123 E N 0.867 121.048 120.200 -0.031 0.000 2.058 123 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 123 E C 2.007 178.585 176.600 -0.037 0.000 0.997 123 E CA 0.944 57.326 56.400 -0.030 0.000 0.801 123 E CB -0.210 29.469 29.700 -0.034 0.000 0.746 123 E HN 0.311 nan 8.360 nan 0.000 0.450 124 Q N 0.240 120.007 119.800 -0.055 0.000 2.119 124 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 124 Q C 2.034 177.998 176.000 -0.060 0.000 0.972 124 Q CA 0.762 56.526 55.803 -0.064 0.000 0.847 124 Q CB 0.012 28.695 28.738 -0.091 0.000 0.903 124 Q HN 0.238 nan 8.270 nan 0.000 0.433 125 L N 1.110 122.297 121.223 -0.060 0.000 2.081 125 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 125 L C 2.380 179.245 176.870 -0.008 0.000 1.080 125 L CA 1.709 56.529 54.840 -0.033 0.000 0.754 125 L CB -1.038 41.022 42.059 0.000 0.000 0.893 125 L HN 0.312 nan 8.230 nan 0.000 0.433 126 K N -0.039 120.356 120.400 -0.009 0.000 2.034 126 K HA -0.172 4.148 4.320 -0.001 0.000 0.214 126 K C 2.118 178.716 176.600 -0.004 0.000 1.051 126 K CA 1.791 58.077 56.287 -0.002 0.000 0.931 126 K CB -0.479 32.017 32.500 -0.007 0.000 0.715 126 K HN 0.325 nan 8.250 nan 0.000 0.446 127 S N -0.769 114.923 115.700 -0.014 0.000 2.387 127 S HA -0.114 4.356 4.470 -0.001 0.000 0.230 127 S C 1.520 176.114 174.600 -0.010 0.000 1.035 127 S CA 1.505 59.697 58.200 -0.015 0.000 1.014 127 S CB -0.147 63.038 63.200 -0.024 0.000 0.836 127 S HN 0.628 nan 8.310 nan 0.000 0.466 128 G N -0.032 108.762 108.800 -0.010 0.000 2.164 128 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.154 128 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.154 128 G C -0.019 174.876 174.900 -0.009 0.000 1.014 128 G CA -0.075 45.025 45.100 -0.000 0.000 0.683 128 G HN 0.496 nan 8.290 nan 0.000 0.500 129 T N -0.088 114.445 114.554 -0.034 0.000 2.903 129 T HA 0.816 5.165 4.350 -0.001 0.000 0.299 129 T C -0.462 174.169 174.700 -0.115 0.000 1.093 129 T CA 0.200 62.266 62.100 -0.058 0.000 1.002 129 T CB 2.199 71.033 68.868 -0.057 0.000 1.127 129 T HN 1.516 nan 8.240 nan 0.000 0.488 130 A N 1.464 124.184 122.820 -0.166 0.000 2.343 130 A HA 0.757 5.077 4.320 -0.001 0.000 0.308 130 A C -0.413 177.012 177.584 -0.264 0.000 1.092 130 A CA -0.717 51.133 52.037 -0.312 0.000 0.751 130 A CB 1.168 19.812 19.000 -0.593 0.000 1.203 130 A HN 0.640 nan 8.150 nan 0.000 0.452 131 S N 1.116 116.673 115.700 -0.238 0.000 2.456 131 S HA 0.549 5.018 4.470 -0.001 0.000 0.316 131 S C -0.356 174.137 174.600 -0.178 0.000 1.089 131 S CA -0.471 57.617 58.200 -0.185 0.000 1.101 131 S CB 1.308 64.437 63.200 -0.118 0.000 0.995 131 S HN 0.601 nan 8.310 nan 0.000 0.468 132 V N 4.152 123.945 119.914 -0.202 0.000 2.398 132 V HA 0.521 4.640 4.120 -0.001 0.000 0.286 132 V C -0.219 175.916 176.094 0.068 0.000 1.026 132 V CA -0.619 61.641 62.300 -0.066 0.000 0.868 132 V CB 1.524 33.265 31.823 -0.137 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.712 123.834 119.914 0.347 0.000 2.555 133 V HA 0.473 4.593 4.120 -0.001 0.000 0.302 133 V C -0.284 176.208 176.094 0.663 0.000 1.038 133 V CA -0.529 62.062 62.300 0.484 0.000 0.887 133 V CB 1.943 33.968 31.823 0.336 0.000 0.991 133 V HN 1.002 nan 8.190 nan 0.000 0.434 134 c N 6.199 125.163 118.600 0.606 0.000 2.379 134 c HA 0.829 5.399 4.570 -0.001 0.000 0.323 134 c C -0.673 173.599 174.090 0.304 0.000 1.262 134 c CA -0.550 55.979 56.329 0.334 0.000 1.581 134 c CB 0.594 43.098 42.510 -0.010 0.000 2.221 134 c HN 0.853 nan 8.230 nan 0.000 0.497 135 L N 6.506 127.909 121.223 0.300 0.000 2.341 135 L HA 0.805 5.144 4.340 -0.001 0.000 0.278 135 L C -1.427 175.575 176.870 0.219 0.000 1.005 135 L CA -0.166 54.878 54.840 0.341 0.000 0.818 135 L CB 1.477 43.869 42.059 0.555 0.000 1.259 135 L HN 0.568 nan 8.230 nan 0.000 0.418 136 L N 5.464 126.797 121.223 0.182 0.000 2.316 136 L HA 0.512 4.852 4.340 -0.001 0.000 0.280 136 L C -0.124 176.938 176.870 0.320 0.000 1.006 136 L CA 0.017 54.906 54.840 0.082 0.000 0.836 136 L CB 1.159 43.114 42.059 -0.173 0.000 1.221 136 L HN 0.647 nan 8.230 nan 0.000 0.418 137 N N 2.541 121.424 118.700 0.306 0.000 2.399 137 N HA 0.291 5.031 4.740 -0.001 0.000 0.295 137 N C -0.593 175.109 175.510 0.320 0.000 1.048 137 N CA -0.603 52.654 53.050 0.345 0.000 0.886 137 N CB 0.813 39.525 38.487 0.375 0.000 1.185 137 N HN 0.682 nan 8.380 nan 0.000 0.487 138 N N 1.591 120.437 118.700 0.243 0.000 2.642 138 N HA -0.238 4.501 4.740 -0.001 0.000 0.269 138 N C -1.260 174.357 175.510 0.177 0.000 1.073 138 N CA 0.465 53.592 53.050 0.129 0.000 0.748 138 N CB -1.266 37.278 38.487 0.095 0.000 0.894 138 N HN 0.340 nan 8.380 nan 0.000 0.548 139 F N -1.165 118.827 119.950 0.070 0.000 2.594 139 F HA 0.876 5.403 4.527 -0.001 0.000 0.335 139 F C -0.288 175.664 175.800 0.254 0.000 1.058 139 F CA -1.505 56.509 58.000 0.022 0.000 0.981 139 F CB 1.162 40.028 39.000 -0.224 0.000 1.289 139 F HN 0.054 nan 8.300 nan 0.000 0.490 140 Y N 1.387 121.880 120.300 0.322 0.000 2.521 140 Y HA 0.475 5.024 4.550 -0.001 0.000 0.326 140 Y C -3.087 173.078 175.900 0.441 0.000 1.176 140 Y CA -2.076 56.218 58.100 0.324 0.000 1.079 140 Y CB 2.052 40.545 38.460 0.054 0.000 1.341 140 Y HN 0.551 nan 8.280 nan 0.000 0.456 141 P HA 0.225 nan 4.420 nan 0.000 0.302 141 P C 0.084 177.463 177.300 0.132 0.000 1.307 141 P CA -0.010 62.679 63.100 -0.685 0.000 0.754 141 P CB 1.165 32.391 31.700 -0.790 0.000 1.298 142 R N 0.629 121.146 120.500 0.027 0.000 2.094 142 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 142 R C 0.882 177.274 176.300 0.153 0.000 1.137 142 R CA 1.524 57.508 56.100 -0.194 0.000 0.943 142 R CB -1.570 28.454 30.300 -0.459 0.000 0.850 142 R HN 0.595 nan 8.270 nan 0.000 0.433 143 E N -0.094 120.151 120.200 0.074 0.000 2.652 143 E HA 0.185 4.535 4.350 -0.001 0.000 0.255 143 E C -1.306 175.344 176.600 0.083 0.000 0.952 143 E CA 0.553 56.981 56.400 0.047 0.000 0.947 143 E CB 0.263 29.953 29.700 -0.017 0.000 0.912 143 E HN 0.463 nan 8.360 nan 0.000 0.489 144 A N 4.520 127.367 122.820 0.046 0.000 2.605 144 A HA 0.514 4.833 4.320 -0.001 0.000 0.294 144 A C -1.452 176.105 177.584 -0.044 0.000 1.062 144 A CA -0.832 51.197 52.037 -0.013 0.000 0.682 144 A CB 1.667 20.574 19.000 -0.155 0.000 1.278 144 A HN 0.584 nan 8.150 nan 0.000 0.410 145 K N 0.979 121.336 120.400 -0.072 0.000 2.427 145 K HA 0.735 5.054 4.320 -0.001 0.000 0.252 145 K C -1.889 174.649 176.600 -0.104 0.000 0.931 145 K CA -0.479 55.770 56.287 -0.064 0.000 0.793 145 K CB 2.208 34.677 32.500 -0.051 0.000 1.211 145 K HN 0.553 nan 8.250 nan 0.000 0.426 146 V N 3.507 123.360 119.914 -0.102 0.000 2.540 146 V HA 0.357 4.476 4.120 -0.001 0.000 0.302 146 V C -1.086 174.909 176.094 -0.165 0.000 1.035 146 V CA -0.645 61.545 62.300 -0.183 0.000 0.873 146 V CB 1.601 33.314 31.823 -0.184 0.000 0.992 146 V HN 0.851 nan 8.190 nan 0.000 0.428 147 Q N 3.823 123.484 119.800 -0.232 0.000 2.310 147 Q HA 0.461 4.800 4.340 -0.001 0.000 0.270 147 Q C -1.871 174.015 176.000 -0.190 0.000 1.025 147 Q CA -0.300 55.428 55.803 -0.125 0.000 0.772 147 Q CB 1.425 30.123 28.738 -0.067 0.000 1.253 147 Q HN 0.628 nan 8.270 nan 0.000 0.450 148 W N 3.472 124.776 121.300 0.008 0.000 2.365 148 W HA 0.544 5.203 4.660 -0.000 0.000 0.316 148 W C -0.219 176.294 176.519 -0.010 0.000 1.164 148 W CA -0.437 56.917 57.345 0.014 0.000 1.204 148 W CB 1.401 30.882 29.460 0.035 0.000 1.213 148 W HN 0.414 nan 8.180 nan 0.000 0.539 149 K N 2.416 122.951 120.400 0.225 0.000 2.471 149 K HA 0.544 4.863 4.320 -0.001 0.000 0.252 149 K C -1.426 175.187 176.600 0.021 0.000 0.938 149 K CA -0.944 55.394 56.287 0.086 0.000 0.796 149 K CB 2.299 34.809 32.500 0.018 0.000 1.161 149 K HN 0.131 nan 8.250 nan 0.000 0.425 150 V N 2.885 122.751 119.914 -0.080 0.000 2.357 150 V HA 0.132 4.251 4.120 -0.001 0.000 0.284 150 V C -0.039 175.947 176.094 -0.180 0.000 1.018 150 V CA -0.665 61.445 62.300 -0.315 0.000 0.841 150 V CB 1.190 32.726 31.823 -0.478 0.000 0.991 150 V HN 0.872 nan 8.190 nan 0.000 0.437 151 D N 4.212 124.486 120.400 -0.210 0.000 2.751 151 D HA -0.234 4.405 4.640 -0.001 0.000 0.233 151 D C 1.176 177.448 176.300 -0.046 0.000 1.149 151 D CA 1.336 55.279 54.000 -0.095 0.000 0.682 151 D CB -0.759 40.030 40.800 -0.019 0.000 1.068 151 D HN 0.932 nan 8.370 nan 0.000 0.429 152 N N -2.655 116.013 118.700 -0.054 0.000 2.972 152 N HA -0.247 4.492 4.740 -0.001 0.000 0.225 152 N C 0.100 175.606 175.510 -0.008 0.000 0.883 152 N CA 1.273 54.306 53.050 -0.028 0.000 1.010 152 N CB -0.940 37.531 38.487 -0.025 0.000 1.052 152 N HN 0.486 nan 8.380 nan 0.000 0.598 153 A N 1.204 124.026 122.820 0.003 0.000 2.362 153 A HA 0.459 4.778 4.320 -0.001 0.000 0.276 153 A C 0.437 178.034 177.584 0.021 0.000 1.153 153 A CA -0.346 51.703 52.037 0.020 0.000 0.813 153 A CB 0.490 19.520 19.000 0.050 0.000 1.081 153 A HN 0.350 nan 8.150 nan 0.000 0.507 154 L N 2.853 124.094 121.223 0.029 0.000 2.360 154 L HA 0.365 4.704 4.340 -0.001 0.000 0.276 154 L C -0.130 176.776 176.870 0.060 0.000 1.121 154 L CA 0.064 54.934 54.840 0.049 0.000 0.845 154 L CB 0.517 42.599 42.059 0.039 0.000 1.143 154 L HN 0.641 nan 8.230 nan 0.000 0.452 155 Q N 3.481 123.339 119.800 0.096 0.000 2.259 155 Q HA 0.496 4.836 4.340 -0.001 0.000 0.249 155 Q C -0.519 175.538 176.000 0.095 0.000 0.914 155 Q CA -0.125 55.729 55.803 0.084 0.000 0.904 155 Q CB 1.502 30.299 28.738 0.099 0.000 1.213 155 Q HN 0.806 nan 8.270 nan 0.000 0.428 156 S N -0.449 115.288 115.700 0.061 0.000 2.546 156 S HA 0.591 5.060 4.470 -0.001 0.000 0.272 156 S C 0.370 174.994 174.600 0.041 0.000 1.140 156 S CA 0.450 58.687 58.200 0.060 0.000 0.920 156 S CB 1.040 64.269 63.200 0.048 0.000 1.083 156 S HN 0.883 nan 8.310 nan 0.000 0.476 157 G N 3.953 112.777 108.800 0.042 0.000 2.241 157 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 157 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 157 G C 0.169 175.076 174.900 0.012 0.000 0.998 157 G CA 0.506 45.621 45.100 0.026 0.000 0.621 157 G HN 1.342 nan 8.290 nan 0.000 0.519 158 N N 0.394 119.095 118.700 0.001 0.000 2.401 158 N HA 0.433 5.172 4.740 -0.001 0.000 0.264 158 N C 0.087 175.554 175.510 -0.072 0.000 1.238 158 N CA 0.590 53.618 53.050 -0.036 0.000 0.889 158 N CB 0.349 38.803 38.487 -0.055 0.000 1.196 158 N HN 0.961 nan 8.380 nan 0.000 0.511 159 S N -1.133 114.557 115.700 -0.017 0.000 2.569 159 S HA 0.616 5.086 4.470 -0.001 0.000 0.280 159 S C -0.985 173.651 174.600 0.060 0.000 1.111 159 S CA -0.788 57.412 58.200 0.000 0.000 0.887 159 S CB 2.381 65.645 63.200 0.107 0.000 1.095 159 S HN 0.149 nan 8.310 nan 0.000 0.476 160 Q N 0.637 120.484 119.800 0.078 0.000 2.359 160 Q HA 0.496 4.835 4.340 -0.001 0.000 0.274 160 Q C -1.357 174.714 176.000 0.118 0.000 1.074 160 Q CA -0.644 55.208 55.803 0.082 0.000 0.810 160 Q CB 2.706 31.473 28.738 0.049 0.000 1.342 160 Q HN 0.897 nan 8.270 nan 0.000 0.427 161 E N -0.021 120.247 120.200 0.113 0.000 2.369 161 E HA 0.796 5.146 4.350 -0.001 0.000 0.270 161 E C -1.215 175.447 176.600 0.104 0.000 0.909 161 E CA -0.924 55.553 56.400 0.128 0.000 0.775 161 E CB 2.007 31.789 29.700 0.138 0.000 1.270 161 E HN 0.482 nan 8.360 nan 0.000 0.445 162 S N 0.309 116.077 115.700 0.115 0.000 2.564 162 S HA 0.657 5.126 4.470 -0.001 0.000 0.274 162 S C -1.179 173.497 174.600 0.128 0.000 1.124 162 S CA -0.879 57.382 58.200 0.102 0.000 0.869 162 S CB 1.924 65.174 63.200 0.083 0.000 1.105 162 S HN 0.476 nan 8.310 nan 0.000 0.472 163 V N 1.761 121.747 119.914 0.119 0.000 2.962 163 V HA 0.769 4.889 4.120 -0.001 0.000 0.313 163 V C -0.014 176.160 176.094 0.132 0.000 1.099 163 V CA -0.409 61.977 62.300 0.143 0.000 0.971 163 V CB 2.374 34.270 31.823 0.121 0.000 1.028 163 V HN 1.264 nan 8.190 nan 0.000 0.430 164 T N 2.054 116.699 114.554 0.152 0.000 2.849 164 T HA 0.518 4.868 4.350 -0.001 0.000 0.284 164 T C -0.086 174.734 174.700 0.200 0.000 1.004 164 T CA -0.602 61.580 62.100 0.137 0.000 1.021 164 T CB 1.056 69.987 68.868 0.105 0.000 1.013 164 T HN 0.616 nan 8.240 nan 0.000 0.527 165 E N 0.698 120.986 120.200 0.147 0.000 2.342 165 E HA 0.164 4.514 4.350 -0.001 0.000 0.257 165 E C 0.360 177.004 176.600 0.074 0.000 1.150 165 E CA -0.451 56.053 56.400 0.173 0.000 0.926 165 E CB 0.465 30.231 29.700 0.109 0.000 1.074 165 E HN 0.624 nan 8.360 nan 0.000 0.449 166 Q N 0.838 120.625 119.800 -0.021 0.000 2.304 166 Q HA -0.090 4.250 4.340 -0.001 0.000 0.301 166 Q C -0.380 175.559 176.000 -0.103 0.000 1.063 166 Q CA 0.689 56.331 55.803 -0.268 0.000 0.947 166 Q CB 0.217 28.858 28.738 -0.161 0.000 1.201 166 Q HN 0.348 nan 8.270 nan 0.000 0.389 167 D N 0.094 120.411 120.400 -0.139 0.000 2.389 167 D HA -0.016 4.623 4.640 -0.001 0.000 0.247 167 D C 0.830 177.115 176.300 -0.025 0.000 1.128 167 D CA 0.175 54.138 54.000 -0.062 0.000 0.884 167 D CB 0.840 41.595 40.800 -0.076 0.000 1.194 167 D HN 0.490 nan 8.370 nan 0.000 0.441 168 S N 2.741 118.446 115.700 0.008 0.000 2.474 168 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 168 S C 1.211 175.774 174.600 -0.062 0.000 0.997 168 S CA 0.680 58.889 58.200 0.014 0.000 0.949 168 S CB -0.044 63.181 63.200 0.043 0.000 0.766 168 S HN 0.521 nan 8.310 nan 0.000 0.517 169 K N 1.116 121.481 120.400 -0.060 0.000 2.262 169 K HA 0.093 4.413 4.320 -0.001 0.000 0.200 169 K C 0.863 177.409 176.600 -0.090 0.000 1.058 169 K CA 0.997 57.239 56.287 -0.075 0.000 0.974 169 K CB 0.053 32.523 32.500 -0.050 0.000 0.910 169 K HN 0.517 nan 8.250 nan 0.000 0.484 170 D N -0.891 119.456 120.400 -0.087 0.000 2.503 170 D HA 0.088 4.727 4.640 -0.001 0.000 0.218 170 D C -0.227 175.986 176.300 -0.145 0.000 1.183 170 D CA -0.121 53.815 54.000 -0.107 0.000 0.827 170 D CB 0.569 41.320 40.800 -0.083 0.000 1.034 170 D HN -0.106 nan 8.370 nan 0.000 0.510 171 S N -0.686 114.928 115.700 -0.144 0.000 3.358 171 S HA -0.196 4.273 4.470 -0.001 0.000 0.309 171 S C 0.669 175.101 174.600 -0.279 0.000 1.247 171 S CA 1.287 59.379 58.200 -0.180 0.000 0.961 171 S CB -2.519 60.579 63.200 -0.170 0.000 1.074 171 S HN 0.878 nan 8.310 nan 0.000 0.625 172 T N -1.400 112.994 114.554 -0.267 0.000 2.923 172 T HA 0.747 5.097 4.350 -0.001 0.000 0.281 172 T C -0.235 174.161 174.700 -0.508 0.000 0.995 172 T CA -0.629 61.288 62.100 -0.304 0.000 0.985 172 T CB 0.998 69.791 68.868 -0.124 0.000 1.114 172 T HN 0.150 nan 8.240 nan 0.000 0.548 173 Y N -0.727 119.355 120.300 -0.364 0.000 2.602 173 Y HA 0.692 5.241 4.550 -0.001 0.000 0.330 173 Y C 0.580 176.154 175.900 -0.543 0.000 1.114 173 Y CA -0.942 56.865 58.100 -0.490 0.000 1.182 173 Y CB 2.355 40.325 38.460 -0.816 0.000 1.305 173 Y HN 0.753 nan 8.280 nan 0.000 0.502 174 S N 1.498 117.180 115.700 -0.031 0.000 2.569 174 S HA 0.747 5.216 4.470 -0.001 0.000 0.280 174 S C -1.747 173.046 174.600 0.321 0.000 1.111 174 S CA -0.781 57.538 58.200 0.198 0.000 0.887 174 S CB 1.784 65.088 63.200 0.173 0.000 1.095 174 S HN 0.587 nan 8.310 nan 0.000 0.476 175 L N 2.117 123.619 121.223 0.465 0.000 2.466 175 L HA 0.824 5.164 4.340 -0.001 0.000 0.258 175 L C -1.103 175.927 176.870 0.265 0.000 0.973 175 L CA -0.328 54.723 54.840 0.352 0.000 0.826 175 L CB 2.057 44.375 42.059 0.432 0.000 1.372 175 L HN 0.794 nan 8.230 nan 0.000 0.409 176 S N 1.770 117.599 115.700 0.216 0.000 2.513 176 S HA 0.717 5.187 4.470 -0.001 0.000 0.299 176 S C -0.882 173.846 174.600 0.212 0.000 1.087 176 S CA -0.584 57.745 58.200 0.215 0.000 1.012 176 S CB 1.874 65.188 63.200 0.188 0.000 1.044 176 S HN 0.668 nan 8.310 nan 0.000 0.485 177 S N 1.559 117.423 115.700 0.273 0.000 2.519 177 S HA 0.664 5.134 4.470 -0.001 0.000 0.309 177 S C -0.934 173.934 174.600 0.446 0.000 1.100 177 S CA -0.425 57.987 58.200 0.355 0.000 1.059 177 S CB 1.067 64.519 63.200 0.420 0.000 1.008 177 S HN 0.815 nan 8.310 nan 0.000 0.478 178 T N 5.171 119.882 114.554 0.263 0.000 2.779 178 T HA 0.465 4.814 4.350 -0.001 0.000 0.280 178 T C -0.765 173.867 174.700 -0.113 0.000 0.987 178 T CA -0.388 61.773 62.100 0.102 0.000 0.966 178 T CB 0.977 69.871 68.868 0.044 0.000 0.933 178 T HN 0.555 nan 8.240 nan 0.000 0.442 179 L N 3.936 124.877 121.223 -0.469 0.000 2.282 179 L HA 0.623 4.963 4.340 -0.001 0.000 0.288 179 L C -0.270 176.358 176.870 -0.404 0.000 1.033 179 L CA 0.188 54.580 54.840 -0.747 0.000 0.807 179 L CB 1.245 42.281 42.059 -1.705 0.000 1.209 179 L HN 0.545 nan 8.230 nan 0.000 0.423 180 T N 6.505 120.906 114.554 -0.256 0.000 2.797 180 T HA 0.698 5.047 4.350 -0.001 0.000 0.279 180 T C -0.486 174.138 174.700 -0.127 0.000 0.991 180 T CA -0.303 61.696 62.100 -0.168 0.000 0.979 180 T CB 0.903 69.707 68.868 -0.107 0.000 0.943 180 T HN 0.480 nan 8.240 nan 0.000 0.444 181 L N 1.934 123.095 121.223 -0.104 0.000 2.393 181 L HA 0.580 4.919 4.340 -0.001 0.000 0.260 181 L C 0.475 177.338 176.870 -0.012 0.000 1.002 181 L CA -1.236 53.584 54.840 -0.034 0.000 0.818 181 L CB 2.262 44.342 42.059 0.034 0.000 1.369 181 L HN 0.683 nan 8.230 nan 0.000 0.412 182 S N -0.255 115.461 115.700 0.028 0.000 2.572 182 S HA 0.071 4.540 4.470 -0.001 0.000 0.279 182 S C 0.876 175.524 174.600 0.081 0.000 1.341 182 S CA -0.445 57.778 58.200 0.039 0.000 1.043 182 S CB 1.183 64.412 63.200 0.048 0.000 0.887 182 S HN 0.799 nan 8.310 nan 0.000 0.516 183 K N 1.788 122.228 120.400 0.066 0.000 2.113 183 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 183 K C 2.027 178.732 176.600 0.174 0.000 1.047 183 K CA 1.529 57.883 56.287 0.111 0.000 0.928 183 K CB -0.801 31.741 32.500 0.071 0.000 0.716 183 K HN 0.782 nan 8.250 nan 0.000 0.446 184 A N 1.639 124.534 122.820 0.124 0.000 1.841 184 A HA -0.188 4.131 4.320 -0.001 0.000 0.214 184 A C 1.868 179.545 177.584 0.155 0.000 1.195 184 A CA 1.861 53.969 52.037 0.118 0.000 0.611 184 A CB -0.757 18.292 19.000 0.081 0.000 0.835 184 A HN 0.412 nan 8.150 nan 0.000 0.443 185 D N -1.537 118.960 120.400 0.161 0.000 2.116 185 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 185 D C 1.719 178.196 176.300 0.295 0.000 0.998 185 D CA 1.818 55.942 54.000 0.207 0.000 0.836 185 D CB -0.484 40.404 40.800 0.147 0.000 0.951 185 D HN 0.539 nan 8.370 nan 0.000 0.449 186 Y N 1.997 122.390 120.300 0.155 0.000 2.114 186 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 186 Y C 2.073 178.136 175.900 0.272 0.000 1.165 186 Y CA 1.869 60.102 58.100 0.222 0.000 1.148 186 Y CB -0.234 38.278 38.460 0.086 0.000 0.972 186 Y HN 0.043 nan 8.280 nan 0.000 0.504 187 E N -0.240 120.045 120.200 0.142 0.000 2.204 187 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 187 E C 2.100 178.718 176.600 0.030 0.000 0.989 187 E CA 0.999 57.413 56.400 0.023 0.000 0.824 187 E CB -0.131 29.626 29.700 0.094 0.000 0.756 187 E HN 0.484 nan 8.360 nan 0.000 0.477 188 K N 0.057 120.521 120.400 0.106 0.000 2.211 188 K HA -0.063 4.256 4.320 -0.001 0.000 0.203 188 K C 0.452 177.037 176.600 -0.024 0.000 1.050 188 K CA 0.808 57.126 56.287 0.050 0.000 0.945 188 K CB 0.043 32.578 32.500 0.059 0.000 0.732 188 K HN 0.164 nan 8.250 nan 0.000 0.451 189 H N -1.052 117.974 119.070 -0.073 0.000 2.649 189 H HA 0.219 4.775 4.556 -0.001 0.000 0.337 189 H C 0.622 175.843 175.328 -0.180 0.000 1.282 189 H CA -0.351 55.599 56.048 -0.164 0.000 1.333 189 H CB 1.250 30.835 29.762 -0.295 0.000 1.787 189 H HN -0.224 nan 8.280 nan 0.000 0.632 190 K N -0.344 119.996 120.400 -0.100 0.000 2.354 190 K HA 0.243 4.563 4.320 -0.001 0.000 0.210 190 K C -0.419 176.104 176.600 -0.129 0.000 1.184 190 K CA 0.156 56.398 56.287 -0.074 0.000 0.880 190 K CB 0.643 33.114 32.500 -0.049 0.000 1.328 190 K HN 0.129 nan 8.250 nan 0.000 0.466 191 V N 3.181 122.951 119.914 -0.239 0.000 2.368 191 V HA 0.200 4.320 4.120 -0.001 0.000 0.266 191 V C -1.107 174.733 176.094 -0.423 0.000 1.045 191 V CA -0.395 61.764 62.300 -0.236 0.000 0.899 191 V CB -0.291 31.448 31.823 -0.141 0.000 1.006 191 V HN 0.144 nan 8.190 nan 0.000 0.470 192 Y N 3.324 123.381 120.300 -0.405 0.000 2.342 192 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 192 Y C 0.451 176.203 175.900 -0.247 0.000 0.965 192 Y CA -0.320 57.548 58.100 -0.385 0.000 1.159 192 Y CB 1.702 39.686 38.460 -0.793 0.000 1.157 192 Y HN 0.713 nan 8.280 nan 0.000 0.486 193 A N 2.103 124.968 122.820 0.074 0.000 2.401 193 A HA 0.669 4.988 4.320 -0.001 0.000 0.310 193 A C -1.415 176.146 177.584 -0.039 0.000 1.075 193 A CA -0.720 51.332 52.037 0.025 0.000 0.746 193 A CB 1.163 20.145 19.000 -0.032 0.000 1.277 193 A HN 0.822 nan 8.150 nan 0.000 0.425 194 c N 2.188 120.664 118.600 -0.208 0.000 2.291 194 c HA 0.639 5.208 4.570 -0.001 0.000 0.322 194 c C -0.183 173.705 174.090 -0.336 0.000 1.205 194 c CA -0.394 55.624 56.329 -0.519 0.000 1.495 194 c CB -0.611 41.510 42.510 -0.648 0.000 2.127 194 c HN 0.883 nan 8.230 nan 0.000 0.452 195 E N 4.669 124.689 120.200 -0.301 0.000 2.134 195 E HA 0.553 4.902 4.350 -0.001 0.000 0.278 195 E C -1.233 175.237 176.600 -0.216 0.000 0.959 195 E CA -0.292 55.986 56.400 -0.205 0.000 0.783 195 E CB 1.419 31.037 29.700 -0.138 0.000 1.095 195 E HN 0.626 nan 8.360 nan 0.000 0.399 196 V N 4.230 124.030 119.914 -0.190 0.000 2.417 196 V HA 0.306 4.425 4.120 -0.001 0.000 0.291 196 V C -0.112 175.907 176.094 -0.125 0.000 1.024 196 V CA -0.601 61.590 62.300 -0.181 0.000 0.861 196 V CB 1.764 33.456 31.823 -0.217 0.000 0.985 196 V HN 0.710 nan 8.190 nan 0.000 0.436 197 T N 4.890 119.383 114.554 -0.102 0.000 2.797 197 T HA 0.576 4.926 4.350 -0.001 0.000 0.279 197 T C -0.817 173.872 174.700 -0.018 0.000 0.991 197 T CA -0.308 61.756 62.100 -0.060 0.000 0.979 197 T CB 0.566 69.398 68.868 -0.060 0.000 0.943 197 T HN 0.784 nan 8.240 nan 0.000 0.444 198 H N 1.830 120.836 119.070 -0.107 0.000 3.112 198 H HA 0.182 4.737 4.556 -0.001 0.000 0.347 198 H C 0.580 175.883 175.328 -0.042 0.000 1.188 198 H CA -0.431 55.562 56.048 -0.091 0.000 1.240 198 H CB 1.614 31.288 29.762 -0.146 0.000 1.920 198 H HN 0.610 nan 8.280 nan 0.000 0.535 199 Q N 2.413 121.926 119.800 -0.478 0.000 2.065 199 Q HA -0.176 4.164 4.340 -0.001 0.000 0.213 199 Q C 1.734 177.772 176.000 0.062 0.000 1.012 199 Q CA 2.305 57.982 55.803 -0.210 0.000 0.876 199 Q CB -0.387 28.179 28.738 -0.287 0.000 0.954 199 Q HN 0.853 nan 8.270 nan 0.000 0.413 200 G N 0.359 109.381 108.800 0.370 0.000 2.564 200 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.217 200 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.217 200 G C 0.450 175.437 174.900 0.145 0.000 1.120 200 G CA 0.341 45.610 45.100 0.281 0.000 0.752 200 G HN 0.110 nan 8.290 nan 0.000 0.558 201 L N 0.625 121.921 121.223 0.122 0.000 2.298 201 L HA 0.244 4.583 4.340 -0.001 0.000 0.284 201 L C 1.280 178.162 176.870 0.019 0.000 1.013 201 L CA -0.639 54.228 54.840 0.046 0.000 0.824 201 L CB 1.923 43.996 42.059 0.023 0.000 1.221 201 L HN -0.030 nan 8.230 nan 0.000 0.418 202 S N 1.077 116.783 115.700 0.010 0.000 2.402 202 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 202 S C 0.719 175.314 174.600 -0.007 0.000 1.030 202 S CA 1.433 59.634 58.200 0.002 0.000 1.003 202 S CB -0.083 63.117 63.200 0.000 0.000 0.813 202 S HN 0.812 nan 8.310 nan 0.000 0.477 203 S N -0.166 115.526 115.700 -0.013 0.000 2.536 203 S HA 0.534 5.003 4.470 -0.001 0.000 0.271 203 S C -3.495 171.086 174.600 -0.032 0.000 1.134 203 S CA -1.726 56.461 58.200 -0.022 0.000 0.897 203 S CB 1.335 64.522 63.200 -0.022 0.000 1.094 203 S HN -0.188 nan 8.310 nan 0.000 0.473 204 P HA 0.111 nan 4.420 nan 0.000 0.256 204 P C -0.711 176.549 177.300 -0.066 0.000 1.173 204 P CA 0.061 63.128 63.100 -0.054 0.000 0.768 204 P CB 0.228 31.896 31.700 -0.054 0.000 0.758 205 V N 4.631 124.495 119.914 -0.084 0.000 2.686 205 V HA 0.297 4.417 4.120 -0.001 0.000 0.295 205 V C 0.624 176.649 176.094 -0.114 0.000 1.057 205 V CA 0.318 62.560 62.300 -0.097 0.000 1.012 205 V CB 1.629 33.383 31.823 -0.115 0.000 1.006 205 V HN 0.485 nan 8.190 nan 0.000 0.477 206 T N 5.106 119.598 114.554 -0.102 0.000 2.848 206 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 206 T C -0.732 173.913 174.700 -0.092 0.000 0.995 206 T CA -0.825 61.212 62.100 -0.104 0.000 0.970 206 T CB 1.262 70.084 68.868 -0.077 0.000 0.976 206 T HN 0.439 nan 8.240 nan 0.000 0.441 207 K N 2.406 122.747 120.400 -0.097 0.000 2.397 207 K HA 0.748 5.067 4.320 -0.001 0.000 0.253 207 K C -0.489 176.110 176.600 -0.001 0.000 0.932 207 K CA -0.684 55.570 56.287 -0.055 0.000 0.795 207 K CB 2.120 34.567 32.500 -0.087 0.000 1.159 207 K HN 0.822 nan 8.250 nan 0.000 0.424 208 S N 1.355 117.086 115.700 0.052 0.000 2.685 208 S HA 0.855 5.325 4.470 -0.001 0.000 0.282 208 S C -0.858 173.864 174.600 0.203 0.000 1.159 208 S CA -0.823 57.424 58.200 0.079 0.000 0.833 208 S CB 1.477 64.680 63.200 0.005 0.000 1.151 208 S HN 0.495 nan 8.310 nan 0.000 0.485 209 F N -0.825 119.214 119.950 0.149 0.000 2.711 209 F HA 0.818 5.345 4.527 -0.001 0.000 0.313 209 F C -1.705 174.208 175.800 0.189 0.000 1.141 209 F CA -1.086 56.999 58.000 0.142 0.000 0.941 209 F CB 0.749 39.831 39.000 0.137 0.000 1.349 209 F HN 0.637 nan 8.300 nan 0.000 0.464 210 N N 1.341 120.327 118.700 0.477 0.000 2.269 210 N HA 0.870 5.609 4.740 -0.001 0.000 0.304 210 N C -1.409 174.341 175.510 0.400 0.000 1.072 210 N CA -0.716 52.524 53.050 0.316 0.000 0.802 210 N CB 1.900 40.485 38.487 0.163 0.000 1.348 210 N HN 0.775 nan 8.380 nan 0.000 0.484 211 R N 0.000 120.678 120.500 0.297 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.216 56.100 0.193 0.000 0.921 211 R CB 0.000 30.413 30.300 0.189 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535