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 3ml4_1_C DATA FIRST_RESID 3 DATA SEQUENCE EAALVEGQVK LRDGKKWKSR WLVLRKPSPV ADCLLXLVYK DKCERSKGLR DATA SEQUENCE ERSSLTLEDI CGLEPALPYE GLAHTLAIIC LSQAVXLGFD SHEAXCAWDT DATA SEQUENCE RIRYALGEVH RFHVTVAPGT KLESGPATLH LCNDILVLAR DIPPTVXGQW DATA SEQUENCE KLSDLRRYGA VPNGFIFEGG TRCGYWAGVF FLSSAEGEQX SFLFDCIVRG DATA SEQUENCE ISPTKGPF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.626 176.600 0.043 0.000 1.382 3 E CA 0.000 56.429 56.400 0.048 0.000 0.976 3 E CB 0.000 29.751 29.700 0.084 0.000 0.812 4 A N 2.423 125.262 122.820 0.032 0.000 2.302 4 A HA 0.882 5.202 4.320 0.000 0.000 0.285 4 A C -0.387 177.210 177.584 0.021 0.000 1.105 4 A CA 0.232 52.281 52.037 0.019 0.000 0.816 4 A CB 1.190 20.194 19.000 0.006 0.000 1.067 4 A HN 0.560 nan 8.150 nan 0.000 0.489 5 A N 0.897 123.720 122.820 0.004 0.000 2.365 5 A HA 0.550 4.870 4.320 0.000 0.000 0.318 5 A C 0.599 178.141 177.584 -0.070 0.000 1.091 5 A CA -0.205 51.817 52.037 -0.024 0.000 0.763 5 A CB 0.713 19.704 19.000 -0.015 0.000 1.248 5 A HN 1.838 nan 8.150 nan 0.000 0.442 6 L N 2.728 123.887 121.223 -0.105 0.000 2.109 6 L HA 0.313 4.653 4.340 0.000 0.000 0.207 6 L C 0.398 177.121 176.870 -0.245 0.000 1.086 6 L CA 1.558 56.313 54.840 -0.140 0.000 0.760 6 L CB -0.611 41.376 42.059 -0.120 0.000 0.910 6 L HN 0.756 nan 8.230 nan 0.000 0.437 7 V N -1.601 118.089 119.914 -0.372 0.000 3.049 7 V HA 0.821 4.941 4.120 0.000 0.000 0.309 7 V C -1.159 174.604 176.094 -0.552 0.000 1.148 7 V CA -0.408 61.522 62.300 -0.617 0.000 0.990 7 V CB 1.593 32.655 31.823 -1.268 0.000 1.039 7 V HN 0.568 nan 8.190 nan 0.000 0.430 8 E N 1.747 121.717 120.200 -0.384 0.000 2.412 8 E HA 0.909 5.259 4.350 0.000 0.000 0.279 8 E C -0.390 176.073 176.600 -0.228 0.000 0.984 8 E CA -0.548 55.727 56.400 -0.210 0.000 0.788 8 E CB 2.219 31.889 29.700 -0.051 0.000 1.277 8 E HN 1.840 nan 8.360 nan 0.000 0.455 9 G N 0.468 108.788 108.800 -0.800 0.000 2.320 9 G HA2 0.193 4.153 3.960 0.000 0.000 0.297 9 G HA3 0.193 4.153 3.960 0.000 0.000 0.297 9 G C -1.650 172.673 174.900 -0.962 0.000 1.344 9 G CA -1.069 43.299 45.100 -1.220 0.000 0.851 9 G HN 0.464 nan 8.290 nan 0.000 0.567 10 Q N -0.270 119.260 119.800 -0.450 0.000 2.281 10 Q HA 0.539 4.879 4.340 0.000 0.000 0.267 10 Q C -0.323 175.537 176.000 -0.233 0.000 1.053 10 Q CA 0.178 55.918 55.803 -0.105 0.000 0.905 10 Q CB 0.927 29.726 28.738 0.101 0.000 1.195 10 Q HN 0.607 nan 8.270 nan 0.000 0.398 11 V N 4.589 124.332 119.914 -0.284 0.000 2.789 11 V HA 0.395 4.515 4.120 0.000 0.000 0.311 11 V C -0.530 175.392 176.094 -0.286 0.000 1.073 11 V CA -1.024 60.976 62.300 -0.500 0.000 0.921 11 V CB 2.363 33.747 31.823 -0.732 0.000 1.009 11 V HN 0.664 nan 8.190 nan 0.000 0.426 12 K N 3.602 123.815 120.400 -0.311 0.000 2.276 12 K HA 0.664 4.984 4.320 0.000 0.000 0.283 12 K C -0.904 175.799 176.600 0.171 0.000 1.044 12 K CA -0.122 56.132 56.287 -0.055 0.000 0.944 12 K CB 0.848 33.254 32.500 -0.157 0.000 1.012 12 K HN 0.462 nan 8.250 nan 0.000 0.472 13 L N 2.431 123.804 121.223 0.251 0.000 2.260 13 L HA 0.596 4.936 4.340 0.000 0.000 0.265 13 L C -0.039 176.868 176.870 0.061 0.000 1.015 13 L CA -1.242 53.699 54.840 0.169 0.000 0.826 13 L CB 1.682 43.769 42.059 0.046 0.000 1.373 13 L HN 0.447 nan 8.230 nan 0.000 0.450 14 R N -0.072 120.348 120.500 -0.133 0.000 2.561 14 R HA 0.271 4.611 4.340 0.000 0.000 0.297 14 R C -1.010 175.188 176.300 -0.170 0.000 0.969 14 R CA -0.477 55.442 56.100 -0.302 0.000 0.879 14 R CB 2.132 32.130 30.300 -0.505 0.000 1.178 14 R HN 0.757 nan 8.270 nan 0.000 0.445 15 D N 0.980 121.288 120.400 -0.153 0.000 2.949 15 D HA 0.136 4.776 4.640 0.000 0.000 0.247 15 D C 0.397 176.637 176.300 -0.099 0.000 1.552 15 D CA -0.057 53.885 54.000 -0.097 0.000 1.231 15 D CB 0.127 40.891 40.800 -0.061 0.000 0.990 15 D HN 0.488 nan 8.370 nan 0.000 0.270 16 G N -1.918 106.825 108.800 -0.094 0.000 2.883 16 G HA2 0.511 4.471 3.960 0.000 0.000 0.285 16 G HA3 0.511 4.471 3.960 0.000 0.000 0.285 16 G C 0.197 175.042 174.900 -0.092 0.000 1.526 16 G CA -0.133 44.918 45.100 -0.082 0.000 1.062 16 G HN 0.653 nan 8.290 nan 0.000 0.550 17 K N -1.793 118.535 120.400 -0.120 0.000 3.193 17 K HA 0.096 4.416 4.320 0.000 0.000 0.294 17 K C 0.655 177.174 176.600 -0.134 0.000 1.185 17 K CA 3.030 59.242 56.287 -0.125 0.000 0.866 17 K CB -2.496 29.957 32.500 -0.077 0.000 1.227 17 K HN 2.196 nan 8.250 nan 0.000 0.467 18 K N -1.314 118.984 120.400 -0.170 0.000 2.508 18 K HA 0.734 5.054 4.320 0.000 0.000 0.260 18 K C -0.908 175.574 176.600 -0.196 0.000 0.949 18 K CA -0.281 55.937 56.287 -0.114 0.000 0.834 18 K CB 1.111 33.590 32.500 -0.034 0.000 1.365 18 K HN 0.844 nan 8.250 nan 0.000 0.437 19 W N 0.847 122.131 121.300 -0.027 0.000 2.438 19 W HA 0.603 5.263 4.660 -0.000 0.000 0.324 19 W C 0.638 177.142 176.519 -0.025 0.000 1.119 19 W CA -0.009 57.320 57.345 -0.027 0.000 1.221 19 W CB 1.827 31.265 29.460 -0.036 0.000 1.253 19 W HN 0.880 nan 8.180 nan 0.000 0.555 20 K N 1.606 122.155 120.400 0.248 0.000 2.507 20 K HA 0.547 4.867 4.320 0.000 0.000 0.252 20 K C -0.602 176.072 176.600 0.122 0.000 0.943 20 K CA -0.808 55.562 56.287 0.139 0.000 0.808 20 K CB 1.558 34.105 32.500 0.077 0.000 1.142 20 K HN 0.456 nan 8.250 nan 0.000 0.426 21 S N 1.539 117.290 115.700 0.086 0.000 2.528 21 S HA 0.644 5.114 4.470 0.000 0.000 0.277 21 S C -0.297 174.349 174.600 0.077 0.000 1.297 21 S CA -0.105 58.128 58.200 0.055 0.000 1.052 21 S CB 0.078 63.303 63.200 0.043 0.000 0.917 21 S HN 0.613 nan 8.310 nan 0.000 0.492 22 R N 2.573 123.121 120.500 0.080 0.000 2.594 22 R HA 0.189 4.529 4.340 0.000 0.000 0.265 22 R C -1.493 174.922 176.300 0.191 0.000 1.070 22 R CA -0.615 55.570 56.100 0.143 0.000 0.909 22 R CB 0.844 31.216 30.300 0.119 0.000 1.243 22 R HN 0.773 nan 8.270 nan 0.000 0.455 23 W N 5.908 127.272 121.300 0.107 0.000 2.529 23 W HA 0.167 4.827 4.660 0.000 0.000 0.319 23 W C -1.361 175.291 176.519 0.222 0.000 1.362 23 W CA 0.055 57.485 57.345 0.142 0.000 1.348 23 W CB 0.467 30.000 29.460 0.121 0.000 1.403 23 W HN 0.328 nan 8.180 nan 0.000 0.519 24 L N 7.280 128.470 121.223 -0.055 0.000 2.317 24 L HA 0.476 4.816 4.340 0.000 0.000 0.281 24 L C -0.906 176.028 176.870 0.106 0.000 1.024 24 L CA -0.505 54.401 54.840 0.110 0.000 0.810 24 L CB 1.831 43.955 42.059 0.107 0.000 1.240 24 L HN 0.106 nan 8.230 nan 0.000 0.427 25 V N 6.341 126.403 119.914 0.247 0.000 2.417 25 V HA 0.440 4.560 4.120 0.000 0.000 0.291 25 V C -0.200 175.964 176.094 0.118 0.000 1.024 25 V CA -0.552 61.861 62.300 0.188 0.000 0.861 25 V CB 1.612 33.632 31.823 0.328 0.000 0.985 25 V HN 0.574 nan 8.190 nan 0.000 0.436 26 L N 6.853 128.076 121.223 -0.001 0.000 2.313 26 L HA 0.750 5.090 4.340 0.000 0.000 0.283 26 L C -0.019 176.816 176.870 -0.059 0.000 1.013 26 L CA -0.464 54.358 54.840 -0.029 0.000 0.816 26 L CB 1.526 43.532 42.059 -0.089 0.000 1.236 26 L HN 0.788 nan 8.230 nan 0.000 0.419 27 R N 2.027 122.517 120.500 -0.018 0.000 2.739 27 R HA 0.544 4.884 4.340 0.000 0.000 0.271 27 R C -1.385 174.904 176.300 -0.017 0.000 1.010 27 R CA -1.149 54.936 56.100 -0.024 0.000 0.897 27 R CB 1.694 31.992 30.300 -0.004 0.000 1.236 27 R HN 0.254 nan 8.270 nan 0.000 0.466 28 K N 1.712 122.098 120.400 -0.024 0.000 2.350 28 K HA 0.140 4.460 4.320 0.000 0.000 0.279 28 K C -1.811 174.781 176.600 -0.014 0.000 1.027 28 K CA -1.569 54.704 56.287 -0.023 0.000 0.969 28 K CB 0.919 33.402 32.500 -0.029 0.000 0.954 28 K HN 0.400 nan 8.250 nan 0.000 0.474 29 P HA -0.124 nan 4.420 nan 0.000 0.219 29 P C -0.529 176.765 177.300 -0.010 0.000 1.150 29 P CA 0.835 63.930 63.100 -0.009 0.000 0.814 29 P CB 0.359 32.052 31.700 -0.011 0.000 0.787 30 S N -3.485 112.205 115.700 -0.017 0.000 2.556 30 S HA 0.451 4.921 4.470 0.000 0.000 0.271 30 S C -2.443 172.142 174.600 -0.024 0.000 1.135 30 S CA -1.392 56.798 58.200 -0.017 0.000 0.858 30 S CB 1.645 64.834 63.200 -0.018 0.000 1.114 30 S HN -0.171 nan 8.310 nan 0.000 0.468 31 P HA 0.058 nan 4.420 nan 0.000 0.225 31 P C 0.112 177.389 177.300 -0.038 0.000 1.148 31 P CA 0.619 63.704 63.100 -0.025 0.000 0.779 31 P CB -0.006 31.684 31.700 -0.017 0.000 0.780 32 V N -0.448 119.442 119.914 -0.040 0.000 2.468 32 V HA 0.623 4.743 4.120 0.000 0.000 0.256 32 V C -0.044 176.016 176.094 -0.057 0.000 0.998 32 V CA -0.418 61.849 62.300 -0.054 0.000 1.114 32 V CB 0.533 32.330 31.823 -0.044 0.000 1.378 32 V HN 0.156 nan 8.190 nan 0.000 0.573 33 A N 0.280 123.064 122.820 -0.061 0.000 2.572 33 A HA 0.659 4.979 4.320 0.000 0.000 0.295 33 A C -0.208 177.336 177.584 -0.067 0.000 1.072 33 A CA -0.433 51.568 52.037 -0.059 0.000 0.691 33 A CB 1.568 20.542 19.000 -0.043 0.000 1.291 33 A HN 0.260 nan 8.150 nan 0.000 0.404 34 D N 0.240 120.599 120.400 -0.068 0.000 2.396 34 D HA 0.198 4.838 4.640 0.000 0.000 0.255 34 D C -0.297 175.967 176.300 -0.060 0.000 1.224 34 D CA 0.688 54.645 54.000 -0.073 0.000 0.894 34 D CB -0.664 40.093 40.800 -0.071 0.000 0.939 34 D HN 0.509 nan 8.370 nan 0.000 0.506 35 C N -0.507 118.762 119.300 -0.052 0.000 2.779 35 C HA 0.665 5.125 4.460 0.000 0.000 0.314 35 C C -0.254 174.716 174.990 -0.034 0.000 1.231 35 C CA -1.099 57.895 59.018 -0.040 0.000 1.652 35 C CB 1.327 29.048 27.740 -0.033 0.000 2.198 35 C HN 0.137 nan 8.230 nan 0.000 0.483 36 L N 1.840 123.049 121.223 -0.024 0.000 2.388 36 L HA 0.683 5.023 4.340 0.000 0.000 0.264 36 L C -0.667 176.200 176.870 -0.005 0.000 0.998 36 L CA -0.479 54.353 54.840 -0.014 0.000 0.817 36 L CB 1.695 43.750 42.059 -0.006 0.000 1.338 36 L HN 0.498 nan 8.230 nan 0.000 0.414 40 V N 3.054 122.898 119.914 -0.118 0.000 2.364 40 V HA 0.432 4.553 4.120 0.000 0.000 0.272 40 V C -0.490 175.507 176.094 -0.161 0.000 1.036 40 V CA -0.215 62.068 62.300 -0.029 0.000 0.880 40 V CB 0.725 32.541 31.823 -0.011 0.000 0.991 40 V HN 0.386 nan 8.190 nan 0.000 0.460 41 Y N 2.809 123.209 120.300 0.166 0.000 2.602 41 Y HA 0.595 5.145 4.550 0.000 0.000 0.330 41 Y C 1.388 177.378 175.900 0.149 0.000 1.114 41 Y CA -0.466 57.727 58.100 0.155 0.000 1.182 41 Y CB 1.188 39.764 38.460 0.195 0.000 1.305 41 Y HN 0.450 nan 8.280 nan 0.000 0.502 42 K N 0.223 120.783 120.400 0.268 0.000 2.031 42 K HA 0.085 4.405 4.320 0.000 0.000 0.205 42 K C -0.153 176.558 176.600 0.184 0.000 1.049 42 K CA 2.377 58.768 56.287 0.173 0.000 0.939 42 K CB -0.802 31.762 32.500 0.108 0.000 0.717 42 K HN 0.850 nan 8.250 nan 0.000 0.438 43 D N -4.251 116.237 120.400 0.147 0.000 2.671 43 D HA 0.172 4.812 4.640 0.000 0.000 0.273 43 D C 0.148 176.271 176.300 -0.295 0.000 1.264 43 D CA -0.689 53.336 54.000 0.042 0.000 0.788 43 D CB 0.744 41.544 40.800 -0.001 0.000 1.324 43 D HN -0.085 nan 8.370 nan 0.000 0.424 44 K N -0.337 119.625 120.400 -0.731 0.000 2.286 44 K HA -0.129 4.191 4.320 0.000 0.000 0.203 44 K C 0.953 177.190 176.600 -0.604 0.000 1.045 44 K CA 1.361 56.903 56.287 -1.240 0.000 0.935 44 K CB -0.313 31.310 32.500 -1.462 0.000 0.737 44 K HN 0.562 nan 8.250 nan 0.000 0.460 45 C N 0.276 119.366 119.300 -0.349 0.000 2.476 45 C HA -0.033 4.427 4.460 0.000 0.000 0.278 45 C C 3.013 177.908 174.990 -0.159 0.000 1.274 45 C CA 1.322 60.216 59.018 -0.207 0.000 1.713 45 C CB -0.877 26.788 27.740 -0.125 0.000 2.039 45 C HN 0.674 nan 8.230 nan 0.000 0.484 46 E N 1.373 121.502 120.200 -0.117 0.000 2.153 46 E HA -0.242 4.108 4.350 0.000 0.000 0.194 46 E C 1.909 178.458 176.600 -0.086 0.000 0.988 46 E CA 1.644 58.025 56.400 -0.033 0.000 0.811 46 E CB -0.538 29.207 29.700 0.075 0.000 0.746 46 E HN 0.680 nan 8.360 nan 0.000 0.466 47 R N 0.746 121.069 120.500 -0.295 0.000 2.062 47 R HA -0.011 4.329 4.340 0.000 0.000 0.231 47 R C 2.534 178.636 176.300 -0.330 0.000 1.136 47 R CA 2.239 58.016 56.100 -0.538 0.000 0.948 47 R CB -0.782 29.042 30.300 -0.794 0.000 0.845 47 R HN 0.319 nan 8.270 nan 0.000 0.430 48 S N 0.286 115.811 115.700 -0.291 0.000 2.382 48 S HA -0.117 4.353 4.470 0.000 0.000 0.228 48 S C 2.242 176.771 174.600 -0.118 0.000 1.027 48 S CA 1.768 59.854 58.200 -0.191 0.000 0.991 48 S CB -0.414 62.674 63.200 -0.188 0.000 0.823 48 S HN 0.656 nan 8.310 nan 0.000 0.469 49 K N 0.745 121.084 120.400 -0.101 0.000 1.991 49 K HA 0.133 4.453 4.320 0.000 0.000 0.212 49 K C 1.641 178.222 176.600 -0.032 0.000 1.049 49 K CA 1.729 57.984 56.287 -0.054 0.000 0.932 49 K CB -1.491 30.987 32.500 -0.036 0.000 0.717 49 K HN 0.933 nan 8.250 nan 0.000 0.441 50 G N -2.966 105.823 108.800 -0.019 0.000 2.151 50 G HA2 0.379 4.339 3.960 0.000 0.000 0.140 50 G HA3 0.379 4.339 3.960 0.000 0.000 0.140 50 G C 0.426 175.368 174.900 0.071 0.000 1.020 50 G CA 0.584 45.696 45.100 0.020 0.000 0.688 50 G HN 1.329 nan 8.290 nan 0.000 0.500 51 L N 0.384 121.659 121.223 0.087 0.000 2.476 51 L HA 0.849 5.189 4.340 0.000 0.000 0.255 51 L C 1.397 178.360 176.870 0.156 0.000 1.218 51 L CA -0.024 54.874 54.840 0.098 0.000 0.819 51 L CB -0.111 41.994 42.059 0.077 0.000 1.119 51 L HN 0.535 nan 8.230 nan 0.000 0.485 52 R N 0.982 121.536 120.500 0.090 0.000 2.643 52 R HA 0.204 4.544 4.340 0.000 0.000 0.270 52 R C 0.064 176.354 176.300 -0.017 0.000 1.061 52 R CA -0.120 56.009 56.100 0.049 0.000 1.107 52 R CB 0.566 30.872 30.300 0.011 0.000 0.999 52 R HN 0.981 nan 8.270 nan 0.000 0.460 53 E N 3.553 123.633 120.200 -0.201 0.000 2.360 53 E HA 0.009 4.359 4.350 0.000 0.000 0.269 53 E C 0.857 177.313 176.600 -0.240 0.000 1.022 53 E CA 0.305 56.397 56.400 -0.514 0.000 0.887 53 E CB 0.723 29.919 29.700 -0.841 0.000 0.990 53 E HN 0.718 nan 8.360 nan 0.000 0.426 54 R N 3.212 123.601 120.500 -0.184 0.000 2.096 54 R HA -0.135 4.205 4.340 0.000 0.000 0.240 54 R C 1.642 177.894 176.300 -0.080 0.000 1.139 54 R CA 2.173 58.222 56.100 -0.084 0.000 0.952 54 R CB -1.234 29.043 30.300 -0.038 0.000 0.854 54 R HN 0.926 nan 8.270 nan 0.000 0.436 55 S N -3.042 112.597 115.700 -0.101 0.000 2.656 55 S HA 0.644 5.114 4.470 0.000 0.000 0.273 55 S C -0.717 173.831 174.600 -0.087 0.000 1.168 55 S CA 0.028 58.184 58.200 -0.075 0.000 0.817 55 S CB 1.799 64.972 63.200 -0.045 0.000 1.146 55 S HN 1.358 nan 8.310 nan 0.000 0.475 56 S N 0.022 115.688 115.700 -0.057 0.000 2.547 56 S HA 0.812 5.282 4.470 0.000 0.000 0.270 56 S C -1.703 172.881 174.600 -0.027 0.000 1.150 56 S CA -0.789 57.384 58.200 -0.045 0.000 0.850 56 S CB 1.325 64.496 63.200 -0.049 0.000 1.118 56 S HN 1.764 nan 8.310 nan 0.000 0.461 57 L N 0.865 122.078 121.223 -0.017 0.000 2.472 57 L HA 0.799 5.139 4.340 0.000 0.000 0.260 57 L C -1.034 175.831 176.870 -0.008 0.000 0.963 57 L CA 0.107 54.939 54.840 -0.014 0.000 0.829 57 L CB 2.181 44.231 42.059 -0.014 0.000 1.348 57 L HN 0.951 nan 8.230 nan 0.000 0.408 58 T N 4.889 119.436 114.554 -0.011 0.000 2.859 58 T HA 0.682 5.032 4.350 0.000 0.000 0.281 58 T C -0.502 174.189 174.700 -0.015 0.000 1.005 58 T CA -0.313 61.780 62.100 -0.011 0.000 1.025 58 T CB 1.063 69.923 68.868 -0.013 0.000 0.977 58 T HN 0.487 nan 8.240 nan 0.000 0.458 59 L N 3.376 124.589 121.223 -0.017 0.000 2.298 59 L HA 0.438 4.778 4.340 0.000 0.000 0.284 59 L C 0.903 177.755 176.870 -0.029 0.000 1.013 59 L CA -0.443 54.383 54.840 -0.024 0.000 0.824 59 L CB 1.035 43.080 42.059 -0.022 0.000 1.221 59 L HN 0.818 nan 8.230 nan 0.000 0.418 60 E N 1.490 121.671 120.200 -0.032 0.000 2.869 60 E HA 0.134 4.484 4.350 0.000 0.000 0.207 60 E C -0.934 175.643 176.600 -0.039 0.000 0.986 60 E CA -0.263 56.116 56.400 -0.034 0.000 1.131 60 E CB 0.383 30.066 29.700 -0.028 0.000 1.098 60 E HN 0.671 nan 8.360 nan 0.000 0.459 61 D N 0.516 120.889 120.400 -0.046 0.000 3.120 61 D HA 0.146 4.786 4.640 0.000 0.000 0.331 61 D C -0.122 176.140 176.300 -0.065 0.000 1.595 61 D CA -0.491 53.478 54.000 -0.052 0.000 0.771 61 D CB -1.026 39.746 40.800 -0.047 0.000 1.274 61 D HN 0.145 nan 8.370 nan 0.000 0.503 62 I N 0.763 121.292 120.570 -0.068 0.000 2.683 62 I HA -0.019 4.151 4.170 0.000 0.000 0.286 62 I C 1.061 177.121 176.117 -0.094 0.000 1.175 62 I CA -0.151 61.101 61.300 -0.081 0.000 1.429 62 I CB 0.840 38.796 38.000 -0.074 0.000 1.371 62 I HN 0.211 nan 8.210 nan 0.000 0.569 63 C N 4.138 123.367 119.300 -0.120 0.000 2.609 63 C HA 0.515 4.975 4.460 0.000 0.000 0.305 63 C C 1.045 175.942 174.990 -0.156 0.000 1.319 63 C CA 0.151 59.093 59.018 -0.126 0.000 1.793 63 C CB -0.582 27.073 27.740 -0.141 0.000 2.260 63 C HN 0.998 nan 8.230 nan 0.000 0.535 64 G N -0.242 108.416 108.800 -0.237 0.000 2.322 64 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 64 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 64 G C -2.333 172.410 174.900 -0.263 0.000 1.369 64 G CA -0.487 44.453 45.100 -0.268 0.000 0.821 64 G HN 0.003 nan 8.290 nan 0.000 0.536 65 L N -0.100 121.055 121.223 -0.113 0.000 2.381 65 L HA 0.820 5.160 4.340 0.000 0.000 0.268 65 L C -0.465 176.446 176.870 0.068 0.000 0.997 65 L CA -0.679 54.137 54.840 -0.041 0.000 0.818 65 L CB 2.353 44.404 42.059 -0.015 0.000 1.310 65 L HN 0.717 nan 8.230 nan 0.000 0.416 66 E N 3.981 124.218 120.200 0.061 0.000 2.343 66 E HA 0.450 4.800 4.350 0.000 0.000 0.260 66 E C -2.745 173.901 176.600 0.078 0.000 0.908 66 E CA -1.500 54.965 56.400 0.108 0.000 0.814 66 E CB 1.924 31.722 29.700 0.162 0.000 1.302 66 E HN 0.174 nan 8.360 nan 0.000 0.408 67 P HA 0.334 nan 4.420 nan 0.000 0.281 67 P C -0.527 176.823 177.300 0.083 0.000 1.281 67 P CA 0.128 63.255 63.100 0.045 0.000 0.811 67 P CB 1.220 32.904 31.700 -0.027 0.000 1.154 68 A N -0.753 122.122 122.820 0.092 0.000 2.846 68 A HA -0.156 4.164 4.320 0.000 0.000 0.287 68 A C -0.286 177.382 177.584 0.140 0.000 1.469 68 A CA 0.608 52.733 52.037 0.147 0.000 0.757 68 A CB -2.665 16.437 19.000 0.171 0.000 1.033 68 A HN 0.402 nan 8.150 nan 0.000 0.516 69 L N -0.112 121.191 121.223 0.134 0.000 2.296 69 L HA 0.495 4.835 4.340 0.000 0.000 0.286 69 L C -2.300 174.660 176.870 0.149 0.000 1.023 69 L CA -2.390 52.530 54.840 0.133 0.000 0.812 69 L CB 1.753 43.889 42.059 0.129 0.000 1.223 69 L HN 0.036 nan 8.230 nan 0.000 0.421 70 P HA 0.054 nan 4.420 nan 0.000 0.270 70 P C -1.524 175.915 177.300 0.231 0.000 1.242 70 P CA 0.262 63.435 63.100 0.121 0.000 0.768 70 P CB 0.041 31.784 31.700 0.071 0.000 0.820 71 Y N 2.321 122.693 120.300 0.120 0.000 2.396 71 Y HA 0.197 4.747 4.550 0.000 0.000 0.332 71 Y C 0.155 176.241 175.900 0.311 0.000 1.034 71 Y CA -0.717 57.496 58.100 0.188 0.000 1.057 71 Y CB 1.381 39.971 38.460 0.215 0.000 1.220 71 Y HN 0.297 nan 8.280 nan 0.000 0.440 72 E N 4.483 124.496 120.200 -0.312 0.000 2.199 72 E HA -0.253 4.097 4.350 0.000 0.000 0.208 72 E C 1.065 177.800 176.600 0.225 0.000 1.310 72 E CA 1.635 57.958 56.400 -0.127 0.000 0.709 72 E CB -1.340 28.142 29.700 -0.362 0.000 1.127 72 E HN 1.314 nan 8.360 nan 0.000 0.354 73 G N -1.503 107.337 108.800 0.067 0.000 2.225 73 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 73 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 73 G C -0.003 174.852 174.900 -0.076 0.000 0.988 73 G CA 0.269 45.374 45.100 0.009 0.000 0.625 73 G HN 0.206 nan 8.290 nan 0.000 0.527 74 L N 0.749 121.921 121.223 -0.084 0.000 2.296 74 L HA 0.833 5.174 4.340 0.000 0.000 0.286 74 L C 1.414 178.224 176.870 -0.101 0.000 1.023 74 L CA 0.393 55.109 54.840 -0.206 0.000 0.812 74 L CB 1.428 43.192 42.059 -0.492 0.000 1.223 74 L HN 0.303 nan 8.230 nan 0.000 0.421 75 A N 2.516 125.221 122.820 -0.192 0.000 1.975 75 A HA 0.017 4.337 4.320 0.000 0.000 0.215 75 A C 0.617 178.075 177.584 -0.211 0.000 1.170 75 A CA 0.689 52.580 52.037 -0.244 0.000 0.656 75 A CB -0.447 18.296 19.000 -0.429 0.000 0.821 75 A HN 0.792 nan 8.150 nan 0.000 0.449 76 H N 0.721 119.801 119.070 0.018 0.000 2.628 76 H HA 0.383 4.939 4.556 0.000 0.000 0.250 76 H C -0.352 175.034 175.328 0.096 0.000 1.442 76 H CA 0.099 56.170 56.048 0.038 0.000 1.282 76 H CB 0.454 30.230 29.762 0.023 0.000 1.487 76 H HN 0.331 nan 8.280 nan 0.000 0.544 77 T N -0.037 114.642 114.554 0.209 0.000 2.885 77 T HA 0.490 4.840 4.350 0.000 0.000 0.285 77 T C -0.562 174.271 174.700 0.222 0.000 1.019 77 T CA -1.030 61.203 62.100 0.222 0.000 1.010 77 T CB 2.031 71.030 68.868 0.218 0.000 1.022 77 T HN 0.181 nan 8.240 nan 0.000 0.466 78 L N 2.427 123.812 121.223 0.270 0.000 2.313 78 L HA 0.790 5.130 4.340 0.000 0.000 0.283 78 L C -0.188 176.757 176.870 0.126 0.000 1.013 78 L CA -0.682 54.278 54.840 0.200 0.000 0.816 78 L CB 1.212 43.445 42.059 0.291 0.000 1.236 78 L HN 1.029 nan 8.230 nan 0.000 0.419 79 A N 6.497 129.358 122.820 0.068 0.000 2.252 79 A HA 0.626 4.946 4.320 0.000 0.000 0.309 79 A C -0.423 177.157 177.584 -0.007 0.000 1.285 79 A CA -0.365 51.677 52.037 0.008 0.000 0.900 79 A CB -0.170 18.819 19.000 -0.018 0.000 1.157 79 A HN 0.695 nan 8.150 nan 0.000 0.536 80 I N 4.020 124.583 120.570 -0.013 0.000 2.297 80 I HA 0.222 4.392 4.170 0.000 0.000 0.291 80 I C -0.464 175.607 176.117 -0.077 0.000 1.033 80 I CA 0.051 61.331 61.300 -0.032 0.000 1.253 80 I CB 0.772 38.774 38.000 0.004 0.000 1.396 80 I HN 0.495 nan 8.210 nan 0.000 0.476 81 I N 5.998 126.491 120.570 -0.127 0.000 2.331 81 I HA 0.319 4.489 4.170 0.000 0.000 0.292 81 I C -0.274 175.764 176.117 -0.131 0.000 0.998 81 I CA -0.188 61.020 61.300 -0.154 0.000 1.267 81 I CB 0.983 38.827 38.000 -0.259 0.000 1.386 81 I HN 0.547 nan 8.210 nan 0.000 0.476 82 C N 5.470 124.709 119.300 -0.101 0.000 2.667 82 C HA 0.351 4.811 4.460 0.000 0.000 0.323 82 C C 1.750 176.691 174.990 -0.081 0.000 1.214 82 C CA -0.684 58.283 59.018 -0.084 0.000 1.721 82 C CB 1.852 29.554 27.740 -0.064 0.000 2.275 82 C HN 0.811 nan 8.230 nan 0.000 0.491 83 L N 1.643 122.822 121.223 -0.074 0.000 2.261 83 L HA -0.167 4.173 4.340 0.000 0.000 0.216 83 L C 2.361 179.198 176.870 -0.055 0.000 1.114 83 L CA 1.988 56.786 54.840 -0.070 0.000 0.777 83 L CB -0.284 41.736 42.059 -0.064 0.000 0.910 83 L HN 0.959 nan 8.230 nan 0.000 0.440 84 S N -2.186 113.486 115.700 -0.047 0.000 2.545 84 S HA 0.058 4.528 4.470 0.000 0.000 0.232 84 S C 0.714 175.292 174.600 -0.038 0.000 1.070 84 S CA -0.390 57.789 58.200 -0.035 0.000 0.923 84 S CB 0.390 63.573 63.200 -0.029 0.000 0.806 84 S HN 0.449 nan 8.310 nan 0.000 0.506 85 Q N 0.530 120.302 119.800 -0.047 0.000 2.814 85 Q HA 0.730 5.070 4.340 0.000 0.000 0.322 85 Q C -2.106 173.855 176.000 -0.065 0.000 0.861 85 Q CA -0.776 54.996 55.803 -0.051 0.000 0.773 85 Q CB 1.121 29.832 28.738 -0.046 0.000 1.423 85 Q HN 0.451 nan 8.270 nan 0.000 0.495 86 A N 0.670 123.444 122.820 -0.075 0.000 2.414 86 A HA 0.736 5.056 4.320 0.000 0.000 0.306 86 A C -0.797 176.730 177.584 -0.096 0.000 1.054 86 A CA -0.422 51.561 52.037 -0.090 0.000 0.724 86 A CB 1.740 20.676 19.000 -0.106 0.000 1.267 86 A HN 0.440 nan 8.150 nan 0.000 0.418 90 G N 2.001 110.561 108.800 -0.399 0.000 2.325 90 G HA2 0.696 4.657 3.960 0.000 0.000 0.298 90 G HA3 0.696 4.657 3.960 0.000 0.000 0.298 90 G C -1.045 173.362 174.900 -0.822 0.000 1.134 90 G CA -0.050 44.679 45.100 -0.619 0.000 0.876 90 G HN 0.261 nan 8.290 nan 0.000 0.452 91 F N 0.258 120.029 119.950 -0.297 0.000 2.594 91 F HA 0.411 4.938 4.527 0.000 0.000 0.335 91 F C 0.888 176.586 175.800 -0.169 0.000 1.058 91 F CA -1.007 56.833 58.000 -0.267 0.000 0.981 91 F CB 1.971 40.799 39.000 -0.286 0.000 1.289 91 F HN 0.339 nan 8.300 nan 0.000 0.490 92 D N -0.277 120.168 120.400 0.076 0.000 2.214 92 D HA 0.001 4.641 4.640 0.000 0.000 0.217 92 D C 0.610 176.988 176.300 0.131 0.000 0.973 92 D CA 1.100 55.133 54.000 0.055 0.000 0.880 92 D CB -0.228 40.583 40.800 0.018 0.000 1.031 92 D HN 0.402 nan 8.370 nan 0.000 0.468 93 S N -0.509 115.219 115.700 0.047 0.000 2.654 93 S HA 0.167 4.637 4.470 0.000 0.000 0.283 93 S C 0.956 175.371 174.600 -0.307 0.000 1.180 93 S CA -0.697 57.476 58.200 -0.046 0.000 1.021 93 S CB 2.055 65.232 63.200 -0.038 0.000 1.018 93 S HN 0.180 nan 8.310 nan 0.000 0.532 94 H N 1.431 120.117 119.070 -0.639 0.000 2.423 94 H HA -0.100 4.456 4.556 0.000 0.000 0.297 94 H C 1.792 176.886 175.328 -0.390 0.000 1.075 94 H CA 2.168 57.743 56.048 -0.789 0.000 1.342 94 H CB 0.134 29.547 29.762 -0.581 0.000 1.395 94 H HN 0.951 nan 8.280 nan 0.000 0.530 95 E N 0.708 120.804 120.200 -0.173 0.000 2.106 95 E HA 0.028 4.378 4.350 0.000 0.000 0.192 95 E C 1.356 177.836 176.600 -0.200 0.000 0.984 95 E CA 0.630 56.949 56.400 -0.135 0.000 0.806 95 E CB -0.058 29.608 29.700 -0.057 0.000 0.750 95 E HN 0.325 nan 8.360 nan 0.000 0.458 99 A N -0.160 122.578 122.820 -0.136 0.000 1.933 99 A HA -0.131 4.189 4.320 0.000 0.000 0.218 99 A C 1.613 179.212 177.584 0.026 0.000 1.175 99 A CA 1.978 53.996 52.037 -0.032 0.000 0.628 99 A CB -0.508 18.509 19.000 0.028 0.000 0.814 99 A HN 0.699 nan 8.150 nan 0.000 0.444 100 W N -0.254 120.876 121.300 -0.282 0.000 2.443 100 W HA 0.061 4.721 4.660 0.000 0.000 0.296 100 W C 1.915 178.352 176.519 -0.136 0.000 1.202 100 W CA 0.854 58.088 57.345 -0.186 0.000 1.312 100 W CB -0.797 28.554 29.460 -0.182 0.000 1.120 100 W HN 0.533 nan 8.180 nan 0.000 0.536 101 D N -0.800 119.628 120.400 0.046 0.000 2.104 101 D HA -0.187 4.453 4.640 0.000 0.000 0.194 101 D C 1.972 178.255 176.300 -0.029 0.000 0.994 101 D CA 2.450 56.448 54.000 -0.003 0.000 0.830 101 D CB -0.093 40.674 40.800 -0.055 0.000 0.959 101 D HN -0.105 nan 8.370 nan 0.000 0.452 102 T N -0.651 113.875 114.554 -0.047 0.000 2.708 102 T HA -0.173 4.177 4.350 0.000 0.000 0.266 102 T C 1.972 176.647 174.700 -0.041 0.000 1.037 102 T CA 1.479 63.549 62.100 -0.051 0.000 1.146 102 T CB -0.271 68.559 68.868 -0.063 0.000 0.865 102 T HN 0.053 nan 8.240 nan 0.000 0.435 103 R N 0.785 121.245 120.500 -0.066 0.000 2.073 103 R HA 0.174 4.514 4.340 0.000 0.000 0.229 103 R C 2.226 178.505 176.300 -0.035 0.000 1.120 103 R CA 1.088 57.139 56.100 -0.081 0.000 0.967 103 R CB -0.634 29.568 30.300 -0.163 0.000 0.862 103 R HN 0.427 nan 8.270 nan 0.000 0.436 104 I N 0.259 120.801 120.570 -0.047 0.000 2.252 104 I HA -0.241 3.929 4.170 0.000 0.000 0.245 104 I C 2.238 178.342 176.117 -0.023 0.000 1.102 104 I CA 1.263 62.544 61.300 -0.031 0.000 1.385 104 I CB -0.306 37.691 38.000 -0.006 0.000 1.064 104 I HN 0.144 nan 8.210 nan 0.000 0.414 105 R N 0.157 120.640 120.500 -0.028 0.000 2.094 105 R HA -0.258 4.082 4.340 0.000 0.000 0.239 105 R C 2.444 178.710 176.300 -0.058 0.000 1.137 105 R CA 2.276 58.335 56.100 -0.068 0.000 0.943 105 R CB -0.904 29.337 30.300 -0.098 0.000 0.850 105 R HN 0.388 nan 8.270 nan 0.000 0.433 106 Y N 1.306 121.535 120.300 -0.118 0.000 2.181 106 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 106 Y C 2.388 178.234 175.900 -0.090 0.000 1.146 106 Y CA 1.394 59.434 58.100 -0.099 0.000 1.164 106 Y CB -0.269 38.144 38.460 -0.078 0.000 0.982 106 Y HN 0.089 nan 8.280 nan 0.000 0.515 107 A N 0.671 123.567 122.820 0.126 0.000 1.883 107 A HA -0.192 4.129 4.320 0.000 0.000 0.217 107 A C 2.138 179.661 177.584 -0.102 0.000 1.186 107 A CA 1.930 53.986 52.037 0.032 0.000 0.624 107 A CB -1.211 17.803 19.000 0.025 0.000 0.822 107 A HN 0.558 nan 8.150 nan 0.000 0.444 108 L N -1.440 119.720 121.223 -0.105 0.000 2.622 108 L HA 0.159 4.499 4.340 0.000 0.000 0.233 108 L C 1.628 178.389 176.870 -0.182 0.000 1.156 108 L CA 0.421 55.185 54.840 -0.127 0.000 0.866 108 L CB -0.719 41.279 42.059 -0.102 0.000 0.980 108 L HN 0.752 nan 8.230 nan 0.000 0.448 109 G N 0.095 108.749 108.800 -0.244 0.000 2.964 109 G HA2 -0.187 3.773 3.960 0.000 0.000 0.229 109 G HA3 -0.187 3.773 3.960 0.000 0.000 0.229 109 G C -0.342 174.399 174.900 -0.264 0.000 1.395 109 G CA -0.633 44.292 45.100 -0.292 0.000 1.060 109 G HN 0.135 nan 8.290 nan 0.000 0.568 110 E N 1.475 121.540 120.200 -0.224 0.000 2.103 110 E HA 0.474 4.824 4.350 0.000 0.000 0.254 110 E C -0.096 176.422 176.600 -0.137 0.000 0.940 110 E CA -0.017 56.309 56.400 -0.124 0.000 0.771 110 E CB 1.099 30.801 29.700 0.003 0.000 1.153 110 E HN 1.360 nan 8.360 nan 0.000 0.428 111 V N 1.914 121.642 119.914 -0.310 0.000 2.376 111 V HA 0.499 4.619 4.120 0.000 0.000 0.287 111 V C -0.674 175.162 176.094 -0.430 0.000 1.015 111 V CA -0.514 61.644 62.300 -0.237 0.000 0.834 111 V CB 1.191 32.924 31.823 -0.151 0.000 1.001 111 V HN 0.497 nan 8.190 nan 0.000 0.428 112 H N 5.644 124.652 119.070 -0.103 0.000 2.622 112 H HA 0.681 5.237 4.556 0.000 0.000 0.363 112 H C -0.450 174.667 175.328 -0.351 0.000 1.151 112 H CA -0.685 55.217 56.048 -0.243 0.000 1.184 112 H CB 2.699 32.339 29.762 -0.203 0.000 1.643 112 H HN 0.913 nan 8.280 nan 0.000 0.531 113 R N 1.133 121.311 120.500 -0.537 0.000 2.795 113 R HA 0.607 4.947 4.340 0.000 0.000 0.275 113 R C -2.007 173.711 176.300 -0.969 0.000 0.981 113 R CA -0.710 55.023 56.100 -0.612 0.000 0.917 113 R CB 1.535 31.570 30.300 -0.442 0.000 1.202 113 R HN 0.273 nan 8.270 nan 0.000 0.469 114 F N 0.742 120.511 119.950 -0.302 0.000 2.653 114 F HA 0.297 4.824 4.527 0.000 0.000 0.327 114 F C -0.586 175.093 175.800 -0.202 0.000 1.195 114 F CA -0.706 57.157 58.000 -0.228 0.000 0.993 114 F CB 1.893 40.790 39.000 -0.171 0.000 1.259 114 F HN 0.598 nan 8.300 nan 0.000 0.478 115 H N 2.471 121.598 119.070 0.093 0.000 2.955 115 H HA 0.514 5.070 4.556 0.000 0.000 0.290 115 H C 0.098 175.474 175.328 0.080 0.000 1.047 115 H CA -0.255 55.832 56.048 0.064 0.000 1.484 115 H CB 0.843 30.637 29.762 0.053 0.000 1.501 115 H HN 0.478 nan 8.280 nan 0.000 0.521 116 V N 0.850 120.883 119.914 0.199 0.000 3.164 116 V HA 0.631 4.751 4.120 0.000 0.000 0.313 116 V C -0.072 176.100 176.094 0.130 0.000 1.188 116 V CA -0.878 61.503 62.300 0.136 0.000 1.058 116 V CB 2.424 34.311 31.823 0.107 0.000 1.110 116 V HN 0.601 nan 8.190 nan 0.000 0.453 117 T N 1.299 115.926 114.554 0.122 0.000 2.833 117 T HA 0.514 4.864 4.350 0.000 0.000 0.297 117 T C -0.464 174.333 174.700 0.163 0.000 1.015 117 T CA -0.235 61.945 62.100 0.133 0.000 0.963 117 T CB 1.052 69.994 68.868 0.124 0.000 0.955 117 T HN 0.714 nan 8.240 nan 0.000 0.449 118 V N 3.506 123.520 119.914 0.166 0.000 2.479 118 V HA 0.395 4.515 4.120 0.000 0.000 0.281 118 V C 0.951 177.168 176.094 0.205 0.000 1.031 118 V CA -0.606 61.813 62.300 0.198 0.000 1.038 118 V CB 0.276 32.219 31.823 0.199 0.000 0.981 118 V HN 1.043 nan 8.190 nan 0.000 0.478 119 A N 9.148 132.122 122.820 0.256 0.000 2.440 119 A HA 0.562 4.882 4.320 0.000 0.000 0.251 119 A C -1.743 175.932 177.584 0.150 0.000 1.089 119 A CA -1.147 51.014 52.037 0.205 0.000 0.779 119 A CB -0.177 18.966 19.000 0.239 0.000 1.022 119 A HN 0.710 nan 8.150 nan 0.000 0.492 120 P HA 0.292 nan 4.420 nan 0.000 0.269 120 P C 0.694 178.023 177.300 0.049 0.000 1.217 120 P CA 1.155 64.300 63.100 0.075 0.000 0.783 120 P CB 0.740 32.468 31.700 0.046 0.000 0.898 121 G N -0.607 108.221 108.800 0.047 0.000 2.198 121 G HA2 -0.071 3.889 3.960 0.000 0.000 0.156 121 G HA3 -0.071 3.889 3.960 0.000 0.000 0.156 121 G C 0.027 174.936 174.900 0.014 0.000 1.012 121 G CA 0.161 45.268 45.100 0.012 0.000 0.692 121 G HN 0.918 nan 8.290 nan 0.000 0.492 122 T N -2.863 111.739 114.554 0.080 0.000 2.812 122 T HA 0.648 4.998 4.350 0.000 0.000 0.294 122 T C 0.722 175.532 174.700 0.182 0.000 1.159 122 T CA -0.334 61.841 62.100 0.126 0.000 1.008 122 T CB 1.747 70.766 68.868 0.253 0.000 1.289 122 T HN -0.046 nan 8.240 nan 0.000 0.514 123 K N -0.192 120.344 120.400 0.227 0.000 2.442 123 K HA 0.193 4.513 4.320 0.000 0.000 0.199 123 K C 0.501 177.266 176.600 0.275 0.000 1.044 123 K CA 0.549 56.952 56.287 0.194 0.000 0.941 123 K CB -0.684 31.890 32.500 0.123 0.000 0.759 123 K HN 0.444 nan 8.250 nan 0.000 0.472 124 L N 1.491 122.949 121.223 0.392 0.000 2.397 124 L HA 0.087 4.427 4.340 0.000 0.000 0.271 124 L C 0.530 177.546 176.870 0.244 0.000 1.148 124 L CA -0.413 54.650 54.840 0.371 0.000 0.825 124 L CB 0.813 43.136 42.059 0.439 0.000 1.117 124 L HN 0.215 nan 8.230 nan 0.000 0.456 125 E N 2.623 122.944 120.200 0.202 0.000 2.351 125 E HA 0.067 4.417 4.350 0.000 0.000 0.266 125 E C -0.232 176.460 176.600 0.152 0.000 1.031 125 E CA -0.506 55.984 56.400 0.150 0.000 0.911 125 E CB 0.796 30.572 29.700 0.126 0.000 0.986 125 E HN 0.611 nan 8.360 nan 0.000 0.446 126 S N 3.223 119.002 115.700 0.133 0.000 2.617 126 S HA 0.761 5.231 4.470 0.000 0.000 0.269 126 S C 0.551 175.218 174.600 0.112 0.000 1.292 126 S CA 0.069 58.347 58.200 0.131 0.000 1.010 126 S CB 1.561 64.829 63.200 0.114 0.000 0.944 126 S HN 0.958 nan 8.310 nan 0.000 0.536 127 G N 0.747 109.616 108.800 0.115 0.000 2.316 127 G HA2 0.172 4.132 3.960 0.000 0.000 0.349 127 G HA3 0.172 4.132 3.960 0.000 0.000 0.349 127 G C -3.596 171.367 174.900 0.105 0.000 1.274 127 G CA -0.944 44.216 45.100 0.099 0.000 1.018 127 G HN 0.712 nan 8.290 nan 0.000 0.486 128 P HA 0.507 nan 4.420 nan 0.000 0.267 128 P C -0.035 177.329 177.300 0.106 0.000 1.209 128 P CA 1.087 64.240 63.100 0.088 0.000 0.763 128 P CB 1.199 32.933 31.700 0.057 0.000 0.816 129 A N 2.451 125.349 122.820 0.130 0.000 2.602 129 A HA 0.768 5.088 4.320 0.000 0.000 0.290 129 A C -0.836 176.849 177.584 0.168 0.000 1.114 129 A CA -0.487 51.638 52.037 0.147 0.000 0.683 129 A CB 1.459 20.547 19.000 0.146 0.000 1.281 129 A HN 0.421 nan 8.150 nan 0.000 0.416 130 T N 0.083 114.726 114.554 0.147 0.000 2.792 130 T HA 0.547 4.897 4.350 0.000 0.000 0.280 130 T C -0.908 173.758 174.700 -0.056 0.000 0.990 130 T CA -0.391 61.730 62.100 0.034 0.000 0.960 130 T CB 0.537 69.376 68.868 -0.049 0.000 0.939 130 T HN 1.156 nan 8.240 nan 0.000 0.439 131 L N 5.945 127.135 121.223 -0.054 0.000 2.319 131 L HA 0.461 4.801 4.340 0.000 0.000 0.280 131 L C -0.359 176.413 176.870 -0.163 0.000 1.099 131 L CA -0.035 54.809 54.840 0.007 0.000 0.828 131 L CB 0.266 42.388 42.059 0.105 0.000 1.150 131 L HN 0.719 nan 8.230 nan 0.000 0.442 132 H N 6.228 125.346 119.070 0.079 0.000 2.481 132 H HA 0.337 4.893 4.556 0.000 0.000 0.333 132 H C -0.927 174.422 175.328 0.035 0.000 1.066 132 H CA -0.626 55.441 56.048 0.032 0.000 1.209 132 H CB 2.131 31.890 29.762 -0.006 0.000 1.445 132 H HN 0.560 nan 8.280 nan 0.000 0.488 133 L N 3.559 124.866 121.223 0.139 0.000 2.280 133 L HA 0.293 4.633 4.340 0.000 0.000 0.287 133 L C -0.583 176.309 176.870 0.036 0.000 1.023 133 L CA -0.484 54.392 54.840 0.060 0.000 0.819 133 L CB 0.595 42.691 42.059 0.062 0.000 1.212 133 L HN 0.611 nan 8.230 nan 0.000 0.420 134 C N 6.870 126.156 119.300 -0.024 0.000 2.621 134 C HA 0.437 4.897 4.460 0.000 0.000 0.272 134 C C 0.825 175.751 174.990 -0.107 0.000 1.119 134 C CA -0.638 58.343 59.018 -0.062 0.000 1.593 134 C CB -1.610 26.092 27.740 -0.062 0.000 1.749 134 C HN 1.121 nan 8.230 nan 0.000 0.420 135 N N 2.014 120.634 118.700 -0.134 0.000 3.013 135 N HA -0.220 4.520 4.740 0.000 0.000 0.183 135 N C 0.630 176.030 175.510 -0.184 0.000 0.363 135 N CA 2.366 55.293 53.050 -0.205 0.000 1.873 135 N CB -0.916 37.426 38.487 -0.242 0.000 1.363 135 N HN 0.723 nan 8.380 nan 0.000 0.392 136 D N 1.860 122.168 120.400 -0.153 0.000 2.354 136 D HA 0.207 4.847 4.640 0.000 0.000 0.209 136 D C 0.698 176.937 176.300 -0.100 0.000 1.015 136 D CA 0.257 54.187 54.000 -0.118 0.000 0.867 136 D CB 0.495 41.241 40.800 -0.091 0.000 0.933 136 D HN 0.520 nan 8.370 nan 0.000 0.520 137 I N -1.822 118.689 120.570 -0.098 0.000 2.740 137 I HA 0.523 4.693 4.170 0.000 0.000 0.303 137 I C -1.267 174.813 176.117 -0.062 0.000 1.044 137 I CA -1.206 60.057 61.300 -0.062 0.000 1.064 137 I CB 2.336 40.308 38.000 -0.046 0.000 1.249 137 I HN -0.356 nan 8.210 nan 0.000 0.433 138 L N 5.085 126.309 121.223 0.002 0.000 2.362 138 L HA 0.803 5.143 4.340 0.000 0.000 0.275 138 L C -1.234 175.763 176.870 0.213 0.000 0.998 138 L CA -0.491 54.369 54.840 0.033 0.000 0.820 138 L CB 1.851 43.843 42.059 -0.112 0.000 1.270 138 L HN 0.596 nan 8.230 nan 0.000 0.415 139 V N 5.619 125.650 119.914 0.194 0.000 2.841 139 V HA 0.516 4.637 4.120 0.000 0.000 0.310 139 V C -0.799 175.450 176.094 0.259 0.000 1.090 139 V CA -0.580 61.835 62.300 0.192 0.000 0.930 139 V CB 2.381 34.244 31.823 0.066 0.000 1.014 139 V HN 0.620 nan 8.190 nan 0.000 0.425 140 L N 3.931 125.300 121.223 0.244 0.000 2.333 140 L HA 0.898 5.238 4.340 0.000 0.000 0.280 140 L C -0.020 176.936 176.870 0.143 0.000 1.004 140 L CA -0.304 54.668 54.840 0.221 0.000 0.820 140 L CB 1.774 43.994 42.059 0.267 0.000 1.247 140 L HN 0.794 nan 8.230 nan 0.000 0.416 141 A N 4.733 127.664 122.820 0.186 0.000 2.423 141 A HA 0.938 5.258 4.320 0.000 0.000 0.304 141 A C -0.865 176.802 177.584 0.139 0.000 1.104 141 A CA -0.656 51.468 52.037 0.143 0.000 0.757 141 A CB 1.897 20.993 19.000 0.159 0.000 1.313 141 A HN 0.763 nan 8.150 nan 0.000 0.423 142 R N 0.360 120.922 120.500 0.103 0.000 2.799 142 R HA 0.598 4.938 4.340 0.000 0.000 0.270 142 R C -1.487 174.861 176.300 0.080 0.000 1.010 142 R CA -0.709 55.450 56.100 0.099 0.000 0.916 142 R CB 1.655 32.009 30.300 0.090 0.000 1.228 142 R HN 0.860 nan 8.270 nan 0.000 0.469 143 D N -0.037 120.411 120.400 0.080 0.000 9.948 143 D HA -0.176 4.464 4.640 0.000 0.000 0.354 143 D C -0.946 175.394 176.300 0.066 0.000 2.964 143 D CA 0.802 54.844 54.000 0.071 0.000 2.324 143 D CB -0.102 40.735 40.800 0.061 0.000 1.175 143 D HN 0.379 nan 8.370 nan 0.000 1.063 144 I N 0.681 121.296 120.570 0.075 0.000 2.468 144 I HA 0.341 4.511 4.170 0.000 0.000 0.285 144 I C -2.149 174.013 176.117 0.075 0.000 1.039 144 I CA -1.683 59.658 61.300 0.069 0.000 1.074 144 I CB 1.849 39.936 38.000 0.145 0.000 1.228 144 I HN 0.097 nan 8.210 nan 0.000 0.436 145 P HA 0.294 nan 4.420 nan 0.000 0.272 145 P C -2.582 174.679 177.300 -0.065 0.000 1.223 145 P CA -1.249 61.737 63.100 -0.190 0.000 0.784 145 P CB -0.210 31.303 31.700 -0.311 0.000 0.923 146 P HA 0.105 nan 4.420 nan 0.000 0.268 146 P C -0.476 176.811 177.300 -0.022 0.000 1.205 146 P CA 0.120 63.217 63.100 -0.005 0.000 0.771 146 P CB 0.227 31.928 31.700 0.001 0.000 0.858 147 T N -0.630 113.925 114.554 0.002 0.000 2.861 147 T HA 0.494 4.844 4.350 0.000 0.000 0.287 147 T C 0.061 174.758 174.700 -0.005 0.000 1.003 147 T CA -0.742 61.353 62.100 -0.007 0.000 0.977 147 T CB 0.530 69.401 68.868 0.005 0.000 0.996 147 T HN -0.007 nan 8.240 nan 0.000 0.448 151 Q N 0.022 118.630 119.800 -1.986 0.000 2.377 151 Q HA 0.724 5.064 4.340 0.000 0.000 0.279 151 Q C -1.776 173.553 176.000 -1.118 0.000 1.049 151 Q CA -1.254 53.911 55.803 -1.064 0.000 0.825 151 Q CB 2.640 31.031 28.738 -0.578 0.000 1.401 151 Q HN 0.632 nan 8.270 nan 0.000 0.404 152 W N 1.188 122.384 121.300 -0.173 0.000 3.127 152 W HA 0.430 5.091 4.660 0.000 0.000 0.330 152 W C -0.681 175.793 176.519 -0.074 0.000 1.187 152 W CA -0.780 56.524 57.345 -0.068 0.000 1.198 152 W CB 2.362 31.796 29.460 -0.045 0.000 1.408 152 W HN 0.538 nan 8.180 nan 0.000 0.529 153 K N 1.759 122.267 120.400 0.179 0.000 2.205 153 K HA 0.229 4.549 4.320 0.000 0.000 0.279 153 K C 0.852 177.501 176.600 0.081 0.000 1.027 153 K CA -0.607 55.732 56.287 0.086 0.000 0.932 153 K CB 1.829 34.370 32.500 0.067 0.000 1.032 153 K HN 0.250 nan 8.250 nan 0.000 0.466 154 L N 1.888 123.098 121.223 -0.022 0.000 2.191 154 L HA -0.200 4.140 4.340 0.000 0.000 0.212 154 L C 2.162 179.038 176.870 0.011 0.000 1.103 154 L CA 1.638 56.426 54.840 -0.086 0.000 0.769 154 L CB -0.340 41.586 42.059 -0.222 0.000 0.908 154 L HN 0.716 nan 8.230 nan 0.000 0.438 155 S N -2.399 113.323 115.700 0.037 0.000 2.607 155 S HA -0.033 4.437 4.470 0.000 0.000 0.224 155 S C 1.105 175.767 174.600 0.103 0.000 0.969 155 S CA 0.484 58.724 58.200 0.066 0.000 0.927 155 S CB -0.250 62.979 63.200 0.049 0.000 0.772 155 S HN 0.355 nan 8.310 nan 0.000 0.533 156 D N 0.638 121.120 120.400 0.137 0.000 2.369 156 D HA 0.271 4.911 4.640 0.000 0.000 0.211 156 D C -0.431 176.011 176.300 0.237 0.000 1.077 156 D CA -0.041 54.070 54.000 0.186 0.000 0.842 156 D CB 0.091 41.022 40.800 0.220 0.000 0.947 156 D HN 0.297 nan 8.370 nan 0.000 0.509 157 L N 1.169 122.528 121.223 0.226 0.000 2.305 157 L HA 0.252 4.592 4.340 0.000 0.000 0.281 157 L C 1.696 178.711 176.870 0.243 0.000 1.085 157 L CA 0.112 55.117 54.840 0.274 0.000 0.813 157 L CB 1.059 43.291 42.059 0.289 0.000 1.157 157 L HN -0.228 nan 8.230 nan 0.000 0.436 158 R N 2.172 122.804 120.500 0.221 0.000 2.062 158 R HA 0.142 4.482 4.340 0.000 0.000 0.226 158 R C 0.035 176.409 176.300 0.123 0.000 1.125 158 R CA 0.760 56.949 56.100 0.148 0.000 0.966 158 R CB 0.198 30.564 30.300 0.110 0.000 0.861 158 R HN 0.497 nan 8.270 nan 0.000 0.433 159 R N -0.967 119.620 120.500 0.145 0.000 2.680 159 R HA 0.317 4.657 4.340 0.000 0.000 0.269 159 R C -1.788 174.577 176.300 0.109 0.000 1.026 159 R CA -0.722 55.386 56.100 0.012 0.000 0.889 159 R CB 2.244 32.525 30.300 -0.032 0.000 1.241 159 R HN 0.030 nan 8.270 nan 0.000 0.463 160 Y N -1.809 118.486 120.300 -0.008 0.000 2.677 160 Y HA 0.847 5.398 4.550 0.000 0.000 0.334 160 Y C -0.677 175.094 175.900 -0.214 0.000 1.196 160 Y CA -1.058 56.937 58.100 -0.174 0.000 1.059 160 Y CB 1.451 39.887 38.460 -0.039 0.000 1.315 160 Y HN 0.801 nan 8.280 nan 0.000 0.455 161 G N 0.050 108.697 108.800 -0.255 0.000 2.377 161 G HA2 0.627 4.587 3.960 0.000 0.000 0.297 161 G HA3 0.627 4.587 3.960 0.000 0.000 0.297 161 G C -1.675 173.190 174.900 -0.059 0.000 1.547 161 G CA -0.444 44.628 45.100 -0.047 0.000 0.833 161 G HN 1.286 nan 8.290 nan 0.000 0.583 162 A N -0.399 122.508 122.820 0.144 0.000 2.462 162 A HA 0.672 4.992 4.320 0.000 0.000 0.243 162 A C 0.153 177.751 177.584 0.023 0.000 1.076 162 A CA 0.012 52.121 52.037 0.121 0.000 0.773 162 A CB 0.820 19.877 19.000 0.095 0.000 1.010 162 A HN 1.613 nan 8.150 nan 0.000 0.493 163 V N 3.660 123.580 119.914 0.009 0.000 3.007 163 V HA 0.395 4.515 4.120 0.000 0.000 0.311 163 V C -2.422 173.703 176.094 0.052 0.000 1.120 163 V CA -1.681 60.637 62.300 0.030 0.000 0.980 163 V CB 2.319 34.177 31.823 0.058 0.000 1.033 163 V HN 0.795 nan 8.190 nan 0.000 0.429 164 P HA 0.052 nan 4.420 nan 0.000 0.255 164 P C 0.513 177.872 177.300 0.099 0.000 1.173 164 P CA 0.872 64.013 63.100 0.068 0.000 0.780 164 P CB -0.024 31.714 31.700 0.063 0.000 0.758 165 N N 1.462 120.203 118.700 0.069 0.000 2.828 165 N HA -0.157 4.583 4.740 0.000 0.000 0.248 165 N C 0.150 175.698 175.510 0.065 0.000 1.044 165 N CA 1.687 54.783 53.050 0.077 0.000 0.851 165 N CB -1.059 37.492 38.487 0.106 0.000 1.136 165 N HN 0.621 nan 8.380 nan 0.000 0.572 166 G N -0.783 108.011 108.800 -0.010 0.000 2.695 166 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 166 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 166 G C -1.943 172.801 174.900 -0.260 0.000 1.410 166 G CA -0.607 44.312 45.100 -0.301 0.000 0.844 166 G HN 0.152 nan 8.290 nan 0.000 0.478 167 F N 0.432 120.012 119.950 -0.618 0.000 2.547 167 F HA 0.777 5.304 4.527 0.000 0.000 0.316 167 F C -0.874 174.675 175.800 -0.419 0.000 1.121 167 F CA -1.127 56.621 58.000 -0.421 0.000 0.911 167 F CB 1.615 40.392 39.000 -0.372 0.000 1.179 167 F HN 0.349 nan 8.300 nan 0.000 0.443 168 I N 6.579 126.561 120.570 -0.980 0.000 2.603 168 I HA 0.545 4.715 4.170 0.000 0.000 0.300 168 I C -1.262 174.387 176.117 -0.781 0.000 1.017 168 I CA -1.019 59.879 61.300 -0.670 0.000 1.098 168 I CB 2.018 39.835 38.000 -0.305 0.000 1.279 168 I HN 0.589 nan 8.210 nan 0.000 0.437 169 F N 2.712 122.409 119.950 -0.422 0.000 2.628 169 F HA 0.628 5.155 4.527 -0.000 0.000 0.309 169 F C -1.227 174.588 175.800 0.025 0.000 1.108 169 F CA -0.839 57.047 58.000 -0.189 0.000 0.971 169 F CB 1.319 40.248 39.000 -0.118 0.000 1.279 169 F HN 0.491 nan 8.300 nan 0.000 0.441 170 E N 1.864 122.185 120.200 0.202 0.000 2.176 170 E HA 0.638 4.988 4.350 0.000 0.000 0.267 170 E C -0.532 176.293 176.600 0.376 0.000 0.893 170 E CA -1.329 55.185 56.400 0.191 0.000 0.761 170 E CB 1.988 31.720 29.700 0.053 0.000 1.133 170 E HN 1.059 nan 8.360 nan 0.000 0.409 171 G N 2.547 111.660 108.800 0.522 0.000 2.355 171 G HA2 0.441 4.401 3.960 0.000 0.000 0.276 171 G HA3 0.441 4.401 3.960 0.000 0.000 0.276 171 G C 0.429 175.567 174.900 0.397 0.000 1.198 171 G CA -0.225 45.218 45.100 0.571 0.000 0.876 171 G HN 0.629 nan 8.290 nan 0.000 0.478 172 G N 1.129 110.112 108.800 0.304 0.000 2.683 172 G HA2 0.280 4.240 3.960 0.000 0.000 0.260 172 G HA3 0.280 4.240 3.960 0.000 0.000 0.260 172 G C 1.269 176.288 174.900 0.199 0.000 1.238 172 G CA 0.355 45.580 45.100 0.208 0.000 0.934 172 G HN 0.525 nan 8.290 nan 0.000 0.534 173 T N 0.249 114.883 114.554 0.132 0.000 2.778 173 T HA -0.184 4.166 4.350 0.000 0.000 0.269 173 T C 2.458 177.219 174.700 0.101 0.000 1.050 173 T CA 1.509 63.669 62.100 0.100 0.000 1.137 173 T CB -0.184 68.721 68.868 0.060 0.000 0.860 173 T HN 0.512 nan 8.240 nan 0.000 0.468 174 R N 0.382 120.951 120.500 0.114 0.000 2.154 174 R HA -0.124 4.216 4.340 0.000 0.000 0.248 174 R C 2.258 178.636 176.300 0.130 0.000 1.155 174 R CA 1.472 57.637 56.100 0.108 0.000 0.979 174 R CB -0.952 29.420 30.300 0.121 0.000 0.869 174 R HN 0.438 nan 8.270 nan 0.000 0.452 175 C N -0.148 119.275 119.300 0.204 0.000 2.626 175 C HA 0.257 4.717 4.460 0.000 0.000 0.266 175 C C 1.875 176.982 174.990 0.194 0.000 1.317 175 C CA -0.040 59.144 59.018 0.277 0.000 1.716 175 C CB -1.079 26.952 27.740 0.485 0.000 1.819 175 C HN 0.780 nan 8.230 nan 0.000 0.578 176 G N 1.182 110.021 108.800 0.064 0.000 2.774 176 G HA2 -0.426 3.534 3.960 0.000 0.000 0.342 176 G HA3 -0.426 3.534 3.960 0.000 0.000 0.342 176 G C 0.611 175.426 174.900 -0.142 0.000 1.185 176 G CA 1.323 46.353 45.100 -0.117 0.000 0.956 176 G HN 0.362 nan 8.290 nan 0.000 0.561 177 Y N 0.640 120.760 120.300 -0.300 0.000 2.483 177 Y HA 0.133 4.683 4.550 0.000 0.000 0.291 177 Y C 2.321 177.856 175.900 -0.607 0.000 1.143 177 Y CA 1.239 58.971 58.100 -0.613 0.000 1.289 177 Y CB -0.279 37.545 38.460 -1.060 0.000 0.983 177 Y HN 0.500 nan 8.280 nan 0.000 0.556 178 W N -1.094 120.381 121.300 0.292 0.000 2.991 178 W HA 0.590 5.250 4.660 -0.000 0.000 0.391 178 W C 0.837 177.769 176.519 0.688 0.000 1.054 178 W CA -0.178 57.410 57.345 0.406 0.000 1.856 178 W CB -0.169 29.244 29.460 -0.077 0.000 1.132 178 W HN -0.244 nan 8.180 nan 0.000 0.601 179 A N 1.201 124.355 122.820 0.555 0.000 2.406 179 A HA 0.710 5.030 4.320 0.000 0.000 0.243 179 A C 0.843 178.627 177.584 0.333 0.000 1.082 179 A CA 1.131 53.430 52.037 0.437 0.000 0.786 179 A CB -0.269 18.866 19.000 0.224 0.000 1.029 179 A HN 0.611 nan 8.150 nan 0.000 0.495 180 G N -1.759 107.130 108.800 0.148 0.000 2.408 180 G HA2 0.323 4.283 3.960 0.000 0.000 0.682 180 G HA3 0.323 4.283 3.960 0.000 0.000 0.682 180 G C -1.022 173.617 174.900 -0.435 0.000 1.303 180 G CA -0.410 44.580 45.100 -0.183 0.000 0.966 180 G HN 1.570 nan 8.290 nan 0.000 0.560 181 V N 0.549 120.125 119.914 -0.563 0.000 2.370 181 V HA 0.697 4.817 4.120 0.000 0.000 0.279 181 V C -0.332 175.353 176.094 -0.681 0.000 1.029 181 V CA -0.337 61.685 62.300 -0.462 0.000 0.870 181 V CB 0.808 32.491 31.823 -0.233 0.000 0.984 181 V HN 0.584 nan 8.190 nan 0.000 0.451 182 F N 4.487 124.190 119.950 -0.410 0.000 2.495 182 F HA 0.616 5.143 4.527 0.000 0.000 0.327 182 F C -0.423 175.169 175.800 -0.346 0.000 1.103 182 F CA -0.651 57.073 58.000 -0.460 0.000 0.949 182 F CB 1.826 40.264 39.000 -0.936 0.000 1.142 182 F HN 0.419 nan 8.300 nan 0.000 0.457 183 F N 4.585 124.491 119.950 -0.074 0.000 2.467 183 F HA 0.717 5.244 4.527 -0.000 0.000 0.336 183 F C -1.511 174.312 175.800 0.039 0.000 1.123 183 F CA -0.833 57.136 58.000 -0.052 0.000 0.964 183 F CB 0.964 39.936 39.000 -0.047 0.000 1.136 183 F HN 0.222 nan 8.300 nan 0.000 0.447 184 L N 5.392 126.356 121.223 -0.432 0.000 2.349 184 L HA 0.438 4.778 4.340 0.000 0.000 0.278 184 L C -0.401 176.274 176.870 -0.325 0.000 0.996 184 L CA -0.809 53.937 54.840 -0.157 0.000 0.825 184 L CB 1.831 43.905 42.059 0.024 0.000 1.243 184 L HN 0.498 nan 8.230 nan 0.000 0.412 185 S N 1.999 117.689 115.700 -0.018 0.000 2.499 185 S HA 0.517 4.987 4.470 0.000 0.000 0.275 185 S C -0.023 174.595 174.600 0.030 0.000 1.257 185 S CA -0.272 57.962 58.200 0.058 0.000 1.050 185 S CB 1.123 64.452 63.200 0.214 0.000 0.937 185 S HN 0.664 nan 8.310 nan 0.000 0.490 186 S N 1.403 117.103 115.700 0.001 0.000 2.565 186 S HA 0.572 5.042 4.470 0.000 0.000 0.274 186 S C 0.261 174.863 174.600 0.003 0.000 1.144 186 S CA -0.124 58.081 58.200 0.008 0.000 0.849 186 S CB 0.726 63.904 63.200 -0.037 0.000 1.103 186 S HN 0.690 nan 8.310 nan 0.000 0.455 187 A N 1.815 124.647 122.820 0.021 0.000 2.123 187 A HA 0.295 4.615 4.320 0.000 0.000 0.214 187 A C 1.012 178.592 177.584 -0.006 0.000 1.152 187 A CA 0.648 52.695 52.037 0.018 0.000 0.728 187 A CB -0.346 18.674 19.000 0.035 0.000 0.814 187 A HN 0.819 nan 8.150 nan 0.000 0.464 188 E N -0.180 120.001 120.200 -0.031 0.000 2.370 188 E HA 0.175 4.525 4.350 0.000 0.000 0.194 188 E C 1.619 178.086 176.600 -0.221 0.000 1.057 188 E CA 0.116 56.471 56.400 -0.074 0.000 1.011 188 E CB 0.062 29.769 29.700 0.012 0.000 1.132 188 E HN 0.553 nan 8.360 nan 0.000 0.450 189 G N 1.218 109.925 108.800 -0.155 0.000 2.440 189 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 189 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 189 G C 1.356 176.182 174.900 -0.124 0.000 1.154 189 G CA 0.478 45.491 45.100 -0.146 0.000 0.767 189 G HN 0.264 nan 8.290 nan 0.000 0.552 190 E N 0.165 120.325 120.200 -0.067 0.000 2.077 190 E HA -0.060 4.290 4.350 0.000 0.000 0.193 190 E C 1.568 178.152 176.600 -0.027 0.000 0.989 190 E CA 0.344 56.732 56.400 -0.020 0.000 0.800 190 E CB 0.001 29.693 29.700 -0.013 0.000 0.746 190 E HN 0.545 nan 8.360 nan 0.000 0.452 194 F N 2.974 122.936 119.950 0.021 0.000 2.146 194 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 194 F C 1.670 177.492 175.800 0.037 0.000 1.096 194 F CA 1.842 59.867 58.000 0.042 0.000 1.275 194 F CB -0.288 38.716 39.000 0.008 0.000 1.008 194 F HN 0.359 nan 8.300 nan 0.000 0.480 195 L N -0.590 120.579 121.223 -0.090 0.000 2.046 195 L HA -0.170 4.170 4.340 0.000 0.000 0.208 195 L C 2.169 178.956 176.870 -0.139 0.000 1.077 195 L CA 1.760 56.485 54.840 -0.192 0.000 0.747 195 L CB -1.045 40.961 42.059 -0.088 0.000 0.896 195 L HN 0.096 nan 8.230 nan 0.000 0.432 196 F N 0.299 120.045 119.950 -0.341 0.000 2.095 196 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 196 F C 2.417 178.050 175.800 -0.279 0.000 1.104 196 F CA 1.688 59.424 58.000 -0.440 0.000 1.232 196 F CB -0.945 37.542 39.000 -0.855 0.000 0.987 196 F HN 0.187 nan 8.300 nan 0.000 0.475 197 D N -0.675 119.780 120.400 0.092 0.000 2.158 197 D HA -0.183 4.457 4.640 0.000 0.000 0.197 197 D C 2.421 178.677 176.300 -0.073 0.000 0.995 197 D CA 1.383 55.458 54.000 0.124 0.000 0.846 197 D CB -0.582 40.289 40.800 0.119 0.000 0.941 197 D HN 0.261 nan 8.370 nan 0.000 0.456 198 C N -0.103 119.037 119.300 -0.267 0.000 2.543 198 C HA -0.021 4.439 4.460 0.000 0.000 0.281 198 C C 2.728 177.613 174.990 -0.175 0.000 1.276 198 C CA -0.251 58.590 59.018 -0.295 0.000 1.700 198 C CB -0.857 26.604 27.740 -0.465 0.000 2.093 198 C HN 0.246 nan 8.230 nan 0.000 0.488 199 I N 2.027 122.524 120.570 -0.122 0.000 2.208 199 I HA -0.163 4.008 4.170 0.000 0.000 0.245 199 I C 2.530 178.654 176.117 0.011 0.000 1.097 199 I CA 1.769 63.083 61.300 0.023 0.000 1.363 199 I CB -0.595 37.374 38.000 -0.052 0.000 1.051 199 I HN 0.348 nan 8.210 nan 0.000 0.413 200 V N -1.674 118.206 119.914 -0.057 0.000 2.809 200 V HA -0.103 4.017 4.120 0.000 0.000 0.256 200 V C 2.051 178.146 176.094 0.002 0.000 1.080 200 V CA 1.237 63.533 62.300 -0.007 0.000 1.102 200 V CB -0.845 31.007 31.823 0.047 0.000 0.705 200 V HN 0.302 nan 8.190 nan 0.000 0.475 201 R N 0.879 121.354 120.500 -0.041 0.000 2.426 201 R HA 0.408 4.748 4.340 0.000 0.000 0.263 201 R C 1.385 177.585 176.300 -0.167 0.000 0.961 201 R CA 0.502 56.559 56.100 -0.072 0.000 1.086 201 R CB 0.100 30.361 30.300 -0.064 0.000 1.186 201 R HN 0.719 nan 8.270 nan 0.000 0.537 202 G N 1.607 110.280 108.800 -0.212 0.000 2.295 202 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 202 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 202 G C -0.084 174.203 174.900 -1.021 0.000 1.055 202 G CA 0.161 44.937 45.100 -0.539 0.000 0.922 202 G HN 0.298 nan 8.290 nan 0.000 0.503 203 I N 0.139 120.209 120.570 -0.834 0.000 2.466 203 I HA 0.439 4.609 4.170 0.000 0.000 0.289 203 I C 0.332 176.220 176.117 -0.381 0.000 1.026 203 I CA -0.780 60.166 61.300 -0.590 0.000 1.078 203 I CB 2.208 40.031 38.000 -0.296 0.000 1.249 203 I HN 0.132 nan 8.210 nan 0.000 0.429 204 S N 6.741 122.328 115.700 -0.188 0.000 2.452 204 S HA 0.358 4.828 4.470 0.000 0.000 0.284 204 S C -1.655 172.978 174.600 0.054 0.000 1.171 204 S CA -1.488 56.790 58.200 0.130 0.000 1.064 204 S CB 1.081 64.435 63.200 0.256 0.000 0.967 204 S HN 0.338 nan 8.310 nan 0.000 0.484 205 P HA -0.107 nan 4.420 nan 0.000 0.217 205 P C 1.470 178.869 177.300 0.165 0.000 1.148 205 P CA 1.207 64.394 63.100 0.145 0.000 0.828 205 P CB 0.114 31.936 31.700 0.204 0.000 0.783 206 T N -2.518 112.127 114.554 0.152 0.000 3.004 206 T HA 0.068 4.418 4.350 0.000 0.000 0.243 206 T C 1.568 176.336 174.700 0.114 0.000 1.020 206 T CA 0.714 62.898 62.100 0.140 0.000 1.145 206 T CB -0.278 68.685 68.868 0.159 0.000 0.876 206 T HN 0.005 nan 8.240 nan 0.000 0.449 207 K N 0.445 120.909 120.400 0.107 0.000 2.352 207 K HA 0.447 4.767 4.320 0.000 0.000 0.194 207 K C 1.386 178.021 176.600 0.058 0.000 1.038 207 K CA 0.380 56.720 56.287 0.089 0.000 1.023 207 K CB 0.504 33.055 32.500 0.086 0.000 0.840 207 K HN 0.581 nan 8.250 nan 0.000 0.519 208 G N 1.700 110.520 108.800 0.033 0.000 2.513 208 G HA2 -0.198 3.762 3.960 0.000 0.000 0.227 208 G HA3 -0.198 3.762 3.960 0.000 0.000 0.227 208 G C -2.786 172.047 174.900 -0.111 0.000 1.176 208 G CA -0.959 44.126 45.100 -0.025 0.000 0.967 208 G HN -0.012 nan 8.290 nan 0.000 0.587 209 P HA 0.531 nan 4.420 nan 0.000 0.271 209 P C 0.218 177.475 177.300 -0.072 0.000 1.216 209 P CA -0.377 62.599 63.100 -0.207 0.000 0.771 209 P CB 0.144 31.775 31.700 -0.116 0.000 0.864 210 F N 0.000 119.930 119.950 -0.033 0.000 2.286 210 F HA 0.000 4.527 4.527 0.000 0.000 0.279 210 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 210 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 210 F HN 0.000 nan 8.300 nan 0.000 0.574