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 1qo0_1_E DATA FIRST_RESID 2 DATA SEQUENCE SANSLLGSLR ELQVLVLNPP GEVSDALVLQ LIRIGCSVRQ CWPPPEAFDV DATA SEQUENCE PVDVVFTSIF QNRHHDEIAA LLAAGTPRTT LVALVEYESP AVLSQIIELE DATA SEQUENCE CHGVITQPLD AHRVLPVLVS ARRISEEMAK LKQKTEQLQD RIAGQARINQ DATA SEQUENCE AKVLLMQRHG WDEREAHQHL SREAMKRREP ILKIAQELLG NEPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 A N 3.163 125.983 122.820 -0.000 0.000 1.865 3 A HA -0.092 4.232 4.320 0.006 0.000 0.217 3 A C 1.947 179.532 177.584 0.002 0.000 1.191 3 A CA 2.001 54.039 52.037 0.001 0.000 0.623 3 A CB -1.163 17.839 19.000 0.002 0.000 0.826 3 A HN 0.908 nan 8.150 nan 0.000 0.444 4 N N 0.009 118.709 118.700 0.001 0.000 2.244 4 N HA -0.163 4.580 4.740 0.006 0.000 0.183 4 N C 1.920 177.430 175.510 0.001 0.000 1.016 4 N CA 1.971 55.022 53.050 0.002 0.000 0.866 4 N CB -0.082 38.406 38.487 0.001 0.000 0.980 4 N HN 0.548 nan 8.380 nan 0.000 0.430 5 S N 0.571 116.271 115.700 -0.000 0.000 2.414 5 S HA -0.006 4.468 4.470 0.006 0.000 0.227 5 S C 2.199 176.798 174.600 -0.002 0.000 1.022 5 S CA 0.009 58.208 58.200 -0.001 0.000 0.958 5 S CB -0.462 62.736 63.200 -0.002 0.000 0.797 5 S HN 0.322 nan 8.310 nan 0.000 0.493 6 L N 0.771 121.992 121.223 -0.002 0.000 2.027 6 L HA 0.031 4.375 4.340 0.006 0.000 0.206 6 L C 2.520 179.391 176.870 0.002 0.000 1.074 6 L CA 1.432 56.271 54.840 -0.002 0.000 0.745 6 L CB -0.407 41.650 42.059 -0.003 0.000 0.898 6 L HN 0.379 nan 8.230 nan 0.000 0.433 7 L N -0.746 120.479 121.223 0.004 0.000 2.046 7 L HA -0.147 4.196 4.340 0.006 0.000 0.208 7 L C 2.538 179.411 176.870 0.005 0.000 1.077 7 L CA 1.359 56.202 54.840 0.006 0.000 0.747 7 L CB -1.148 40.915 42.059 0.007 0.000 0.896 7 L HN 0.361 nan 8.230 nan 0.000 0.432 8 G N -0.712 108.090 108.800 0.003 0.000 2.471 8 G HA2 -0.217 3.747 3.960 0.006 0.000 0.219 8 G HA3 -0.217 3.747 3.960 0.006 0.000 0.219 8 G C 1.688 176.590 174.900 0.002 0.000 1.125 8 G CA 0.885 45.987 45.100 0.003 0.000 0.775 8 G HN 0.497 nan 8.290 nan 0.000 0.548 9 S N -0.035 115.666 115.700 0.002 0.000 2.558 9 S HA 0.174 4.648 4.470 0.006 0.000 0.217 9 S C 2.154 176.756 174.600 0.004 0.000 0.975 9 S CA -0.028 58.172 58.200 0.001 0.000 0.912 9 S CB -0.149 63.051 63.200 -0.001 0.000 0.776 9 S HN 0.267 nan 8.310 nan 0.000 0.526 10 L N 1.070 122.298 121.223 0.007 0.000 2.043 10 L HA -0.070 4.273 4.340 0.006 0.000 0.212 10 L C 2.943 179.820 176.870 0.012 0.000 1.075 10 L CA 1.487 56.334 54.840 0.013 0.000 0.752 10 L CB -0.561 41.508 42.059 0.017 0.000 0.891 10 L HN 0.295 nan 8.230 nan 0.000 0.432 11 R N 0.180 120.684 120.500 0.007 0.000 2.285 11 R HA -0.126 4.218 4.340 0.006 0.000 0.213 11 R C 1.490 177.792 176.300 0.003 0.000 1.068 11 R CA 0.853 56.956 56.100 0.005 0.000 1.004 11 R CB -0.155 30.147 30.300 0.002 0.000 0.873 11 R HN 0.522 nan 8.270 nan 0.000 0.467 12 E N 0.184 120.386 120.200 0.003 0.000 2.474 12 E HA 0.091 4.445 4.350 0.006 0.000 0.195 12 E C -0.189 176.412 176.600 0.002 0.000 1.039 12 E CA -0.144 56.257 56.400 0.001 0.000 0.881 12 E CB 0.342 30.043 29.700 0.000 0.000 0.970 12 E HN 0.177 nan 8.360 nan 0.000 0.486 13 L N 1.511 122.738 121.223 0.006 0.000 2.426 13 L HA 0.161 4.505 4.340 0.006 0.000 0.271 13 L C 0.204 177.078 176.870 0.006 0.000 1.169 13 L CA -0.257 54.587 54.840 0.007 0.000 0.836 13 L CB 0.437 42.506 42.059 0.016 0.000 1.112 13 L HN -0.071 nan 8.230 nan 0.000 0.465 14 Q N 2.000 121.799 119.800 -0.003 0.000 2.368 14 Q HA 0.438 4.782 4.340 0.006 0.000 0.256 14 Q C -1.156 174.836 176.000 -0.015 0.000 0.980 14 Q CA -0.204 55.591 55.803 -0.014 0.000 0.887 14 Q CB 1.605 30.327 28.738 -0.027 0.000 1.221 14 Q HN 0.386 nan 8.270 nan 0.000 0.458 15 V N 4.518 124.435 119.914 0.005 0.000 2.513 15 V HA 0.512 4.635 4.120 0.006 0.000 0.299 15 V C -0.729 175.373 176.094 0.012 0.000 1.035 15 V CA -0.925 61.403 62.300 0.046 0.000 0.889 15 V CB 1.628 33.523 31.823 0.121 0.000 0.988 15 V HN 0.653 nan 8.190 nan 0.000 0.440 16 L N 5.005 126.233 121.223 0.007 0.000 2.341 16 L HA 0.652 4.995 4.340 0.006 0.000 0.278 16 L C -0.534 176.402 176.870 0.110 0.000 1.005 16 L CA -0.172 54.651 54.840 -0.029 0.000 0.818 16 L CB 1.976 43.881 42.059 -0.257 0.000 1.259 16 L HN 0.453 nan 8.230 nan 0.000 0.418 17 V N 6.379 126.352 119.914 0.100 0.000 2.288 17 V HA 0.239 4.362 4.120 0.006 0.000 0.266 17 V C -0.154 176.044 176.094 0.174 0.000 1.048 17 V CA -0.390 61.993 62.300 0.137 0.000 0.842 17 V CB 1.031 32.876 31.823 0.037 0.000 1.064 17 V HN 0.549 nan 8.190 nan 0.000 0.472 18 L N 5.846 127.218 121.223 0.247 0.000 2.358 18 L HA 0.588 4.932 4.340 0.006 0.000 0.274 18 L C -0.340 176.755 176.870 0.376 0.000 1.136 18 L CA 0.661 55.715 54.840 0.357 0.000 0.970 18 L CB -0.291 42.004 42.059 0.393 0.000 1.314 18 L HN 0.705 nan 8.230 nan 0.000 0.427 19 N N 3.112 121.961 118.700 0.249 0.000 2.636 19 N HA 0.508 5.251 4.740 0.006 0.000 0.261 19 N C -2.990 172.259 175.510 -0.435 0.000 1.195 19 N CA -1.304 51.648 53.050 -0.163 0.000 0.902 19 N CB 2.279 40.732 38.487 -0.056 0.000 1.627 19 N HN 0.019 nan 8.380 nan 0.000 0.491 20 P HA 0.149 nan 4.420 nan 0.000 0.267 20 P C -2.565 174.536 177.300 -0.332 0.000 1.200 20 P CA -0.507 62.014 63.100 -0.964 0.000 0.772 20 P CB -0.189 30.938 31.700 -0.955 0.000 0.855 21 P HA 0.313 nan 4.420 nan 0.000 0.271 21 P C 0.199 177.453 177.300 -0.078 0.000 1.216 21 P CA 0.544 63.605 63.100 -0.065 0.000 0.776 21 P CB 0.635 32.334 31.700 -0.002 0.000 0.881 22 G N 1.316 110.078 108.800 -0.064 0.000 2.345 22 G HA2 -0.026 3.937 3.960 0.006 0.000 0.285 22 G HA3 -0.026 3.937 3.960 0.006 0.000 0.285 22 G C 0.290 175.155 174.900 -0.058 0.000 1.297 22 G CA -0.463 44.602 45.100 -0.059 0.000 0.875 22 G HN 0.334 nan 8.290 nan 0.000 0.506 23 E N -0.825 119.342 120.200 -0.055 0.000 2.058 23 E HA -0.125 4.229 4.350 0.006 0.000 0.194 23 E C 2.673 179.233 176.600 -0.066 0.000 0.997 23 E CA 1.687 58.054 56.400 -0.055 0.000 0.801 23 E CB -0.124 29.547 29.700 -0.049 0.000 0.746 23 E HN 0.249 nan 8.360 nan 0.000 0.450 24 V N 0.906 120.776 119.914 -0.074 0.000 2.255 24 V HA -0.297 3.827 4.120 0.006 0.000 0.247 24 V C 2.357 178.398 176.094 -0.089 0.000 1.051 24 V CA 2.026 64.277 62.300 -0.082 0.000 1.018 24 V CB -0.505 31.267 31.823 -0.086 0.000 0.641 24 V HN 0.212 nan 8.190 nan 0.000 0.445 25 S N -0.467 115.181 115.700 -0.086 0.000 2.368 25 S HA -0.217 4.257 4.470 0.006 0.000 0.225 25 S C 1.728 176.282 174.600 -0.078 0.000 1.030 25 S CA 1.606 59.757 58.200 -0.080 0.000 0.999 25 S CB -0.445 62.714 63.200 -0.069 0.000 0.844 25 S HN 0.637 nan 8.310 nan 0.000 0.459 26 D N 1.688 122.047 120.400 -0.068 0.000 2.097 26 D HA -0.034 4.609 4.640 0.006 0.000 0.195 26 D C 2.179 178.433 176.300 -0.077 0.000 0.989 26 D CA 1.353 55.315 54.000 -0.062 0.000 0.827 26 D CB -0.572 40.198 40.800 -0.051 0.000 0.966 26 D HN 0.382 nan 8.370 nan 0.000 0.456 27 A N 0.707 123.476 122.820 -0.085 0.000 1.902 27 A HA -0.140 4.183 4.320 0.006 0.000 0.217 27 A C 2.127 179.635 177.584 -0.127 0.000 1.181 27 A CA 1.068 53.046 52.037 -0.097 0.000 0.623 27 A CB -0.691 18.253 19.000 -0.093 0.000 0.818 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 L N -0.008 121.126 121.223 -0.149 0.000 2.017 28 L HA -0.089 4.255 4.340 0.006 0.000 0.208 28 L C 2.399 179.139 176.870 -0.217 0.000 1.073 28 L CA 1.994 56.701 54.840 -0.222 0.000 0.745 28 L CB -0.774 41.130 42.059 -0.258 0.000 0.894 28 L HN 0.150 nan 8.230 nan 0.000 0.432 29 V N -0.228 119.594 119.914 -0.153 0.000 2.343 29 V HA -0.292 3.831 4.120 0.006 0.000 0.247 29 V C 2.615 178.649 176.094 -0.100 0.000 1.051 29 V CA 1.953 64.183 62.300 -0.117 0.000 1.036 29 V CB -0.555 31.223 31.823 -0.075 0.000 0.654 29 V HN 0.442 nan 8.190 nan 0.000 0.451 30 L N -0.479 120.690 121.223 -0.091 0.000 2.093 30 L HA -0.197 4.147 4.340 0.006 0.000 0.208 30 L C 2.617 179.436 176.870 -0.084 0.000 1.085 30 L CA 1.393 56.187 54.840 -0.076 0.000 0.755 30 L CB -0.581 41.438 42.059 -0.067 0.000 0.904 30 L HN 0.339 nan 8.230 nan 0.000 0.435 31 Q N 0.635 120.370 119.800 -0.109 0.000 2.119 31 Q HA -0.140 4.204 4.340 0.006 0.000 0.201 31 Q C 2.140 178.082 176.000 -0.097 0.000 0.972 31 Q CA 1.620 57.357 55.803 -0.110 0.000 0.847 31 Q CB -0.297 28.359 28.738 -0.137 0.000 0.903 31 Q HN 0.459 nan 8.270 nan 0.000 0.433 32 L N -0.496 120.656 121.223 -0.118 0.000 2.141 32 L HA -0.120 4.224 4.340 0.006 0.000 0.209 32 L C 2.200 179.040 176.870 -0.051 0.000 1.094 32 L CA 0.835 55.621 54.840 -0.089 0.000 0.763 32 L CB -0.344 41.646 42.059 -0.115 0.000 0.908 32 L HN 0.246 nan 8.230 nan 0.000 0.437 33 I N -0.676 119.861 120.570 -0.054 0.000 2.394 33 I HA -0.235 3.939 4.170 0.006 0.000 0.251 33 I C 2.638 178.736 176.117 -0.033 0.000 1.136 33 I CA 1.046 62.323 61.300 -0.037 0.000 1.425 33 I CB -0.207 37.771 38.000 -0.037 0.000 1.079 33 I HN 0.199 nan 8.210 nan 0.000 0.425 34 R N 0.592 121.067 120.500 -0.040 0.000 2.090 34 R HA -0.045 4.298 4.340 0.006 0.000 0.228 34 R C 2.305 178.591 176.300 -0.024 0.000 1.110 34 R CA 1.173 57.254 56.100 -0.033 0.000 0.973 34 R CB -0.247 30.028 30.300 -0.041 0.000 0.869 34 R HN 0.288 nan 8.270 nan 0.000 0.440 35 I N -0.416 120.139 120.570 -0.025 0.000 2.286 35 I HA -0.166 4.008 4.170 0.006 0.000 0.248 35 I C 1.451 177.564 176.117 -0.006 0.000 1.115 35 I CA 1.621 62.914 61.300 -0.011 0.000 1.392 35 I CB -0.069 37.927 38.000 -0.006 0.000 1.065 35 I HN 0.534 nan 8.210 nan 0.000 0.418 36 G N -0.627 108.167 108.800 -0.010 0.000 2.175 36 G HA2 -0.193 3.770 3.960 0.006 0.000 0.182 36 G HA3 -0.193 3.770 3.960 0.006 0.000 0.182 36 G C 0.261 175.160 174.900 -0.003 0.000 1.003 36 G CA -0.204 44.892 45.100 -0.006 0.000 0.666 36 G HN 0.312 nan 8.290 nan 0.000 0.506 37 C N 0.818 120.118 119.300 -0.000 0.000 2.656 37 C HA 0.670 5.134 4.460 0.006 0.000 0.391 37 C C 1.552 176.541 174.990 -0.000 0.000 1.300 37 C CA 0.397 59.419 59.018 0.007 0.000 2.302 37 C CB 1.240 28.993 27.740 0.023 0.000 2.655 37 C HN 0.618 nan 8.230 nan 0.000 0.656 38 S N 0.926 116.627 115.700 0.001 0.000 2.474 38 S HA 0.555 5.028 4.470 0.006 0.000 0.276 38 S C -0.515 174.082 174.600 -0.005 0.000 1.227 38 S CA -0.385 57.812 58.200 -0.004 0.000 1.050 38 S CB -0.113 63.084 63.200 -0.005 0.000 0.939 38 S HN 0.541 nan 8.310 nan 0.000 0.490 39 V N 5.155 125.063 119.914 -0.010 0.000 2.962 39 V HA 0.714 4.837 4.120 0.006 0.000 0.313 39 V C -0.228 175.858 176.094 -0.014 0.000 1.099 39 V CA -1.085 61.209 62.300 -0.012 0.000 0.971 39 V CB 2.049 33.858 31.823 -0.024 0.000 1.028 39 V HN 0.843 nan 8.190 nan 0.000 0.430 40 R N 1.274 121.766 120.500 -0.012 0.000 2.643 40 R HA 0.528 4.872 4.340 0.006 0.000 0.269 40 R C -1.273 175.033 176.300 0.011 0.000 1.037 40 R CA -0.684 55.413 56.100 -0.005 0.000 0.894 40 R CB 2.716 33.010 30.300 -0.011 0.000 1.238 40 R HN 0.962 nan 8.270 nan 0.000 0.459 41 Q N 0.881 120.699 119.800 0.029 0.000 2.248 41 Q HA 0.714 5.058 4.340 0.006 0.000 0.263 41 Q C -0.955 175.105 176.000 0.101 0.000 1.007 41 Q CA -0.886 54.954 55.803 0.061 0.000 0.877 41 Q CB 2.543 31.309 28.738 0.046 0.000 1.315 41 Q HN 0.500 nan 8.270 nan 0.000 0.454 42 C N 2.151 121.552 119.300 0.168 0.000 2.832 42 C HA 0.670 5.134 4.460 0.006 0.000 0.383 42 C C -1.717 173.490 174.990 0.361 0.000 1.046 42 C CA -0.218 58.930 59.018 0.217 0.000 1.242 42 C CB 0.379 28.251 27.740 0.221 0.000 1.693 42 C HN 0.983 nan 8.230 nan 0.000 0.497 43 W N 5.870 127.183 121.300 0.022 0.000 3.038 43 W HA 0.527 5.191 4.660 0.007 0.000 0.347 43 W C -2.001 174.504 176.519 -0.024 0.000 1.219 43 W CA -1.136 56.195 57.345 -0.023 0.000 1.142 43 W CB 1.169 30.604 29.460 -0.042 0.000 1.484 43 W HN 0.808 nan 8.180 nan 0.000 0.586 44 P HA -0.086 nan 4.420 nan 0.000 0.271 44 P C -2.563 174.254 177.300 -0.805 0.000 1.179 44 P CA -0.094 62.214 63.100 -1.320 0.000 0.766 44 P CB -0.859 30.390 31.700 -0.752 0.000 0.789 45 P HA 0.092 nan 4.420 nan 0.000 0.262 45 P C -1.909 175.215 177.300 -0.293 0.000 1.199 45 P CA -0.458 62.372 63.100 -0.450 0.000 0.763 45 P CB -0.611 30.840 31.700 -0.415 0.000 0.790 46 P HA 0.127 nan 4.420 nan 0.000 0.275 46 P C 0.631 177.794 177.300 -0.228 0.000 1.266 46 P CA -0.100 62.893 63.100 -0.178 0.000 0.793 46 P CB 1.206 32.835 31.700 -0.119 0.000 1.074 47 E N -0.664 119.429 120.200 -0.179 0.000 2.170 47 E HA 0.169 4.522 4.350 0.006 0.000 0.191 47 E C 0.268 176.741 176.600 -0.210 0.000 0.981 47 E CA 0.450 56.749 56.400 -0.168 0.000 0.830 47 E CB 0.102 29.736 29.700 -0.111 0.000 0.775 47 E HN 0.584 nan 8.360 nan 0.000 0.470 48 A N -0.595 122.091 122.820 -0.224 0.000 2.587 48 A HA 0.539 4.862 4.320 0.006 0.000 0.293 48 A C -1.521 175.929 177.584 -0.223 0.000 1.087 48 A CA -0.745 51.151 52.037 -0.235 0.000 0.692 48 A CB 0.657 19.598 19.000 -0.098 0.000 1.291 48 A HN 0.064 nan 8.150 nan 0.000 0.407 49 F N 0.865 120.817 119.950 0.003 0.000 2.396 49 F HA 0.318 4.848 4.527 0.006 0.000 0.343 49 F C 1.184 176.988 175.800 0.006 0.000 1.104 49 F CA -0.151 57.854 58.000 0.008 0.000 1.161 49 F CB 1.315 40.326 39.000 0.018 0.000 1.146 49 F HN 0.718 nan 8.300 nan 0.000 0.522 50 D N 1.109 121.634 120.400 0.208 0.000 2.333 50 D HA 0.055 4.699 4.640 0.006 0.000 0.208 50 D C -0.173 176.185 176.300 0.097 0.000 0.984 50 D CA 0.822 54.889 54.000 0.112 0.000 0.873 50 D CB 0.450 41.294 40.800 0.073 0.000 0.935 50 D HN 0.123 nan 8.370 nan 0.000 0.521 51 V N 1.415 121.393 119.914 0.107 0.000 2.769 51 V HA 0.344 4.468 4.120 0.006 0.000 0.312 51 V C -2.114 174.007 176.094 0.045 0.000 1.061 51 V CA -1.773 60.560 62.300 0.055 0.000 0.931 51 V CB 2.077 33.916 31.823 0.027 0.000 1.010 51 V HN -0.022 nan 8.190 nan 0.000 0.433 52 P HA 0.092 nan 4.420 nan 0.000 0.264 52 P C -0.990 176.295 177.300 -0.025 0.000 1.179 52 P CA 0.313 63.424 63.100 0.019 0.000 0.763 52 P CB 0.478 32.186 31.700 0.013 0.000 0.806 53 V N 2.812 122.708 119.914 -0.030 0.000 2.686 53 V HA 0.146 4.270 4.120 0.006 0.000 0.306 53 V C 0.410 176.482 176.094 -0.036 0.000 1.065 53 V CA -0.273 61.974 62.300 -0.088 0.000 0.894 53 V CB 2.193 33.884 31.823 -0.220 0.000 1.004 53 V HN 0.510 nan 8.190 nan 0.000 0.424 54 D N 2.235 122.612 120.400 -0.037 0.000 2.323 54 D HA 0.167 4.811 4.640 0.006 0.000 0.218 54 D C 0.084 176.369 176.300 -0.024 0.000 0.973 54 D CA 1.124 55.112 54.000 -0.021 0.000 0.890 54 D CB 1.371 42.162 40.800 -0.015 0.000 1.011 54 D HN 0.303 nan 8.370 nan 0.000 0.499 55 V N 1.378 121.275 119.914 -0.029 0.000 2.686 55 V HA 0.344 4.468 4.120 0.006 0.000 0.306 55 V C -0.390 175.676 176.094 -0.046 0.000 1.065 55 V CA -0.799 61.472 62.300 -0.047 0.000 0.894 55 V CB 2.974 34.779 31.823 -0.031 0.000 1.004 55 V HN -0.255 nan 8.190 nan 0.000 0.424 56 V N 4.511 124.380 119.914 -0.074 0.000 2.555 56 V HA 0.566 4.689 4.120 0.006 0.000 0.302 56 V C -0.999 175.034 176.094 -0.102 0.000 1.038 56 V CA -0.511 61.786 62.300 -0.005 0.000 0.887 56 V CB 1.887 33.764 31.823 0.090 0.000 0.991 56 V HN 0.687 nan 8.190 nan 0.000 0.434 57 F N 2.639 122.627 119.950 0.062 0.000 2.411 57 F HA 0.636 5.167 4.527 0.007 0.000 0.352 57 F C 0.491 176.350 175.800 0.099 0.000 1.123 57 F CA -0.127 57.912 58.000 0.064 0.000 1.044 57 F CB 2.000 41.023 39.000 0.037 0.000 1.135 57 F HN 0.439 nan 8.300 nan 0.000 0.461 58 T N 1.988 116.681 114.554 0.232 0.000 2.906 58 T HA 0.573 4.927 4.350 0.006 0.000 0.295 58 T C -0.399 174.421 174.700 0.201 0.000 1.061 58 T CA -0.410 61.835 62.100 0.242 0.000 1.000 58 T CB 1.275 70.286 68.868 0.238 0.000 1.103 58 T HN 0.477 nan 8.240 nan 0.000 0.486 59 S N 2.022 117.860 115.700 0.230 0.000 2.672 59 S HA 0.637 5.111 4.470 0.006 0.000 0.276 59 S C -0.387 174.307 174.600 0.158 0.000 1.207 59 S CA -0.747 57.520 58.200 0.111 0.000 1.002 59 S CB 0.461 63.646 63.200 -0.026 0.000 0.998 59 S HN 0.562 nan 8.310 nan 0.000 0.542 60 I N 2.829 123.370 120.570 -0.049 0.000 2.328 60 I HA 0.358 4.532 4.170 0.006 0.000 0.287 60 I C -1.036 174.989 176.117 -0.152 0.000 1.012 60 I CA -0.163 61.130 61.300 -0.012 0.000 1.195 60 I CB 0.019 38.003 38.000 -0.027 0.000 1.350 60 I HN 0.410 nan 8.210 nan 0.000 0.464 61 F N 4.531 124.510 119.950 0.050 0.000 2.458 61 F HA 0.357 4.887 4.527 0.006 0.000 0.330 61 F C 1.267 177.058 175.800 -0.015 0.000 1.082 61 F CA -0.384 57.668 58.000 0.088 0.000 0.995 61 F CB 1.401 40.556 39.000 0.258 0.000 1.170 61 F HN 0.324 nan 8.300 nan 0.000 0.478 62 Q N 0.362 120.277 119.800 0.192 0.000 2.317 62 Q HA 0.083 4.427 4.340 0.006 0.000 0.220 62 Q C 0.524 176.638 176.000 0.190 0.000 0.873 62 Q CA -0.057 55.816 55.803 0.116 0.000 0.936 62 Q CB 0.003 28.762 28.738 0.035 0.000 1.105 62 Q HN 0.639 nan 8.270 nan 0.000 0.520 63 N N 0.328 119.169 118.700 0.235 0.000 2.471 63 N HA -0.045 4.698 4.740 0.006 0.000 0.290 63 N C 1.071 176.624 175.510 0.073 0.000 1.345 63 N CA 0.068 53.193 53.050 0.124 0.000 0.920 63 N CB -0.281 38.262 38.487 0.093 0.000 1.093 63 N HN 0.028 nan 8.380 nan 0.000 0.499 64 R N -1.335 119.113 120.500 -0.088 0.000 2.193 64 R HA -0.065 4.279 4.340 0.006 0.000 0.229 64 R C 1.169 177.389 176.300 -0.132 0.000 1.110 64 R CA 1.198 57.214 56.100 -0.139 0.000 0.988 64 R CB -0.873 29.289 30.300 -0.231 0.000 0.871 64 R HN 0.503 nan 8.270 nan 0.000 0.458 65 H N 0.175 119.245 119.070 -0.001 0.000 2.491 65 H HA -0.102 4.457 4.556 0.005 0.000 0.290 65 H C 1.737 177.121 175.328 0.094 0.000 1.050 65 H CA 1.489 57.477 56.048 -0.099 0.000 1.309 65 H CB -0.511 28.997 29.762 -0.423 0.000 1.392 65 H HN 0.583 nan 8.280 nan 0.000 0.554 66 H N 1.046 120.221 119.070 0.174 0.000 2.253 66 H HA -0.139 4.421 4.556 0.007 0.000 0.296 66 H C 1.425 176.802 175.328 0.081 0.000 1.074 66 H CA 1.327 57.472 56.048 0.161 0.000 1.263 66 H CB 0.441 30.278 29.762 0.125 0.000 1.363 66 H HN 0.177 nan 8.280 nan 0.000 0.489 67 D N 0.102 120.547 120.400 0.074 0.000 2.178 67 D HA -0.123 4.521 4.640 0.006 0.000 0.201 67 D C 2.065 178.355 176.300 -0.018 0.000 0.980 67 D CA 1.092 55.049 54.000 -0.073 0.000 0.842 67 D CB -0.233 40.498 40.800 -0.115 0.000 0.948 67 D HN 0.603 nan 8.370 nan 0.000 0.472 68 E N 0.188 120.389 120.200 0.002 0.000 2.047 68 E HA -0.095 4.258 4.350 0.006 0.000 0.191 68 E C 2.302 178.889 176.600 -0.022 0.000 0.987 68 E CA 0.534 56.912 56.400 -0.037 0.000 0.799 68 E CB -0.027 29.635 29.700 -0.064 0.000 0.752 68 E HN 0.264 nan 8.360 nan 0.000 0.449 69 I N 1.059 121.659 120.570 0.049 0.000 2.252 69 I HA -0.254 3.920 4.170 0.006 0.000 0.245 69 I C 2.462 178.628 176.117 0.081 0.000 1.102 69 I CA 0.936 62.285 61.300 0.082 0.000 1.385 69 I CB -0.212 37.901 38.000 0.188 0.000 1.064 69 I HN 0.094 nan 8.210 nan 0.000 0.414 70 A N 0.545 123.431 122.820 0.111 0.000 1.933 70 A HA -0.127 4.196 4.320 0.006 0.000 0.218 70 A C 2.503 180.098 177.584 0.017 0.000 1.175 70 A CA 1.782 53.868 52.037 0.082 0.000 0.628 70 A CB -0.751 18.300 19.000 0.085 0.000 0.814 70 A HN 0.424 nan 8.150 nan 0.000 0.444 71 A N -0.380 122.431 122.820 -0.015 0.000 1.872 71 A HA 0.044 4.368 4.320 0.006 0.000 0.214 71 A C 2.123 179.672 177.584 -0.059 0.000 1.187 71 A CA 1.581 53.593 52.037 -0.041 0.000 0.614 71 A CB -0.677 18.289 19.000 -0.057 0.000 0.826 71 A HN 0.759 nan 8.150 nan 0.000 0.442 72 L N -0.026 121.142 121.223 -0.091 0.000 2.012 72 L HA -0.135 4.208 4.340 0.006 0.000 0.210 72 L C 2.188 178.989 176.870 -0.115 0.000 1.073 72 L CA 1.848 56.585 54.840 -0.172 0.000 0.748 72 L CB -0.464 41.430 42.059 -0.275 0.000 0.891 72 L HN 0.392 nan 8.230 nan 0.000 0.431 73 L N -0.696 120.513 121.223 -0.023 0.000 2.156 73 L HA -0.083 4.260 4.340 0.006 0.000 0.208 73 L C 2.623 179.519 176.870 0.043 0.000 1.095 73 L CA 0.862 55.732 54.840 0.051 0.000 0.770 73 L CB -0.881 41.229 42.059 0.086 0.000 0.914 73 L HN 0.396 nan 8.230 nan 0.000 0.439 74 A N 0.133 122.964 122.820 0.018 0.000 2.015 74 A HA -0.058 4.265 4.320 0.006 0.000 0.219 74 A C 2.473 180.063 177.584 0.010 0.000 1.163 74 A CA 1.438 53.484 52.037 0.016 0.000 0.646 74 A CB -0.419 18.584 19.000 0.004 0.000 0.806 74 A HN 0.375 nan 8.150 nan 0.000 0.448 75 A N -0.063 122.752 122.820 -0.007 0.000 2.066 75 A HA 0.380 4.704 4.320 0.006 0.000 0.218 75 A C 1.648 179.244 177.584 0.021 0.000 1.157 75 A CA 0.906 52.938 52.037 -0.009 0.000 0.670 75 A CB -1.151 17.820 19.000 -0.047 0.000 0.804 75 A HN 0.734 nan 8.150 nan 0.000 0.453 76 G N -0.142 108.689 108.800 0.051 0.000 2.750 76 G HA2 0.326 4.289 3.960 0.006 0.000 0.250 76 G HA3 0.326 4.289 3.960 0.006 0.000 0.250 76 G C 0.499 175.447 174.900 0.080 0.000 1.230 76 G CA 0.429 45.589 45.100 0.101 0.000 0.883 76 G HN 0.646 nan 8.290 nan 0.000 0.573 77 T N -1.239 113.367 114.554 0.085 0.000 2.899 77 T HA 0.378 4.732 4.350 0.006 0.000 0.295 77 T C -1.139 173.593 174.700 0.054 0.000 1.033 77 T CA -1.083 61.053 62.100 0.059 0.000 1.084 77 T CB 1.759 70.657 68.868 0.051 0.000 0.979 77 T HN 0.309 nan 8.240 nan 0.000 0.532 78 P HA -0.068 nan 4.420 nan 0.000 0.223 78 P C 0.680 177.995 177.300 0.026 0.000 1.144 78 P CA 0.911 64.033 63.100 0.037 0.000 0.783 78 P CB 0.088 31.805 31.700 0.027 0.000 0.771 79 R N -0.895 119.612 120.500 0.012 0.000 2.507 79 R HA 0.198 4.542 4.340 0.006 0.000 0.298 79 R C 0.122 176.409 176.300 -0.023 0.000 0.999 79 R CA -0.075 56.013 56.100 -0.020 0.000 1.082 79 R CB -0.173 30.112 30.300 -0.026 0.000 1.246 79 R HN -0.002 nan 8.270 nan 0.000 0.553 80 T N 2.160 116.729 114.554 0.024 0.000 2.751 80 T HA 0.036 4.390 4.350 0.006 0.000 0.290 80 T C 0.390 175.121 174.700 0.051 0.000 0.919 80 T CA 0.460 62.585 62.100 0.042 0.000 1.136 80 T CB 0.884 69.804 68.868 0.088 0.000 0.875 80 T HN 0.060 nan 8.240 nan 0.000 0.532 81 T N 4.713 119.258 114.554 -0.015 0.000 2.901 81 T HA 0.324 4.678 4.350 0.006 0.000 0.301 81 T C -0.105 174.657 174.700 0.103 0.000 1.012 81 T CA -0.462 61.634 62.100 -0.007 0.000 1.135 81 T CB 0.366 69.178 68.868 -0.094 0.000 0.936 81 T HN 0.301 nan 8.240 nan 0.000 0.539 82 L N 5.136 126.537 121.223 0.295 0.000 2.356 82 L HA 0.679 5.023 4.340 0.006 0.000 0.277 82 L C -1.079 175.743 176.870 -0.079 0.000 0.996 82 L CA -0.558 54.302 54.840 0.034 0.000 0.822 82 L CB 1.645 43.701 42.059 -0.006 0.000 1.256 82 L HN 0.433 nan 8.230 nan 0.000 0.413 83 V N 4.760 124.531 119.914 -0.238 0.000 2.487 83 V HA 0.836 4.960 4.120 0.006 0.000 0.298 83 V C 0.103 176.147 176.094 -0.082 0.000 1.028 83 V CA -0.449 61.709 62.300 -0.237 0.000 0.860 83 V CB 1.540 33.033 31.823 -0.551 0.000 0.991 83 V HN 0.967 nan 8.190 nan 0.000 0.427 84 A N 5.762 128.577 122.820 -0.008 0.000 2.306 84 A HA 0.840 5.163 4.320 0.006 0.000 0.314 84 A C -0.607 177.020 177.584 0.072 0.000 1.164 84 A CA -0.538 51.525 52.037 0.043 0.000 0.822 84 A CB 0.561 19.575 19.000 0.024 0.000 1.130 84 A HN 0.826 nan 8.150 nan 0.000 0.496 85 L N 3.193 124.467 121.223 0.085 0.000 2.268 85 L HA 0.390 4.734 4.340 0.006 0.000 0.289 85 L C -0.695 176.178 176.870 0.005 0.000 1.064 85 L CA -0.536 54.338 54.840 0.057 0.000 0.824 85 L CB 0.842 42.936 42.059 0.058 0.000 1.202 85 L HN 0.396 nan 8.230 nan 0.000 0.433 86 V N 3.223 123.132 119.914 -0.007 0.000 2.483 86 V HA 0.227 4.350 4.120 0.006 0.000 0.295 86 V C 0.804 176.853 176.094 -0.076 0.000 1.035 86 V CA -0.449 61.838 62.300 -0.022 0.000 0.896 86 V CB 1.604 33.425 31.823 -0.005 0.000 0.986 86 V HN 0.881 nan 8.190 nan 0.000 0.447 87 E N 2.348 122.481 120.200 -0.112 0.000 2.514 87 E HA 0.182 4.535 4.350 0.006 0.000 0.215 87 E C -0.734 175.536 176.600 -0.549 0.000 0.946 87 E CA -0.030 56.177 56.400 -0.321 0.000 1.038 87 E CB 0.620 30.088 29.700 -0.386 0.000 1.069 87 E HN 0.618 nan 8.360 nan 0.000 0.503 88 Y N 0.811 121.083 120.300 -0.047 0.000 2.545 88 Y HA 0.328 4.882 4.550 0.006 0.000 0.348 88 Y C 0.321 176.204 175.900 -0.029 0.000 1.002 88 Y CA -0.992 57.085 58.100 -0.037 0.000 1.039 88 Y CB 2.058 40.493 38.460 -0.043 0.000 1.271 88 Y HN -0.132 nan 8.280 nan 0.000 0.467 89 E N 0.050 120.327 120.200 0.130 0.000 2.548 89 E HA 0.145 4.499 4.350 0.006 0.000 0.206 89 E C -0.352 176.289 176.600 0.067 0.000 1.005 89 E CA -0.173 56.268 56.400 0.069 0.000 0.951 89 E CB 0.525 30.248 29.700 0.039 0.000 1.035 89 E HN 0.504 nan 8.360 nan 0.000 0.470 90 S N 0.589 116.342 115.700 0.089 0.000 2.601 90 S HA 0.186 4.660 4.470 0.006 0.000 0.271 90 S C -1.906 172.704 174.600 0.017 0.000 1.305 90 S CA -1.278 56.947 58.200 0.041 0.000 1.022 90 S CB 1.466 64.679 63.200 0.021 0.000 0.940 90 S HN -0.240 nan 8.310 nan 0.000 0.525 91 P HA -0.215 nan 4.420 nan 0.000 0.216 91 P C 1.687 178.986 177.300 -0.002 0.000 1.167 91 P CA 2.264 65.366 63.100 0.003 0.000 0.914 91 P CB -0.253 31.448 31.700 0.001 0.000 0.793 92 A N -1.065 121.745 122.820 -0.016 0.000 1.940 92 A HA -0.184 4.140 4.320 0.006 0.000 0.219 92 A C 2.358 179.925 177.584 -0.028 0.000 1.176 92 A CA 2.022 54.048 52.037 -0.019 0.000 0.631 92 A CB -1.673 17.306 19.000 -0.036 0.000 0.814 92 A HN 0.077 nan 8.150 nan 0.000 0.446 93 V N -0.206 119.690 119.914 -0.030 0.000 2.407 93 V HA -0.164 3.959 4.120 0.006 0.000 0.245 93 V C 2.476 178.569 176.094 -0.001 0.000 1.041 93 V CA 1.673 63.962 62.300 -0.018 0.000 1.040 93 V CB -0.562 31.280 31.823 0.030 0.000 0.671 93 V HN 0.564 nan 8.190 nan 0.000 0.455 94 L N -0.482 120.748 121.223 0.011 0.000 2.217 94 L HA -0.088 4.256 4.340 0.006 0.000 0.211 94 L C 2.563 179.438 176.870 0.008 0.000 1.107 94 L CA 1.092 55.939 54.840 0.012 0.000 0.783 94 L CB -0.537 41.532 42.059 0.015 0.000 0.919 94 L HN 0.289 nan 8.230 nan 0.000 0.442 95 S N -0.489 115.217 115.700 0.009 0.000 2.382 95 S HA -0.258 4.215 4.470 0.006 0.000 0.228 95 S C 1.915 176.530 174.600 0.025 0.000 1.027 95 S CA 1.283 59.493 58.200 0.018 0.000 0.991 95 S CB -0.147 63.067 63.200 0.023 0.000 0.823 95 S HN 0.446 nan 8.310 nan 0.000 0.469 96 Q N 0.454 120.260 119.800 0.011 0.000 2.167 96 Q HA -0.010 4.333 4.340 0.006 0.000 0.202 96 Q C 1.981 177.992 176.000 0.019 0.000 0.970 96 Q CA 1.072 56.883 55.803 0.014 0.000 0.855 96 Q CB -0.152 28.523 28.738 -0.105 0.000 0.911 96 Q HN 0.511 nan 8.270 nan 0.000 0.438 97 I N 0.332 120.905 120.570 0.005 0.000 2.315 97 I HA -0.280 3.894 4.170 0.006 0.000 0.248 97 I C 2.042 178.154 176.117 -0.007 0.000 1.117 97 I CA 0.865 62.165 61.300 0.000 0.000 1.404 97 I CB -0.068 37.932 38.000 -0.001 0.000 1.071 97 I HN 0.280 nan 8.210 nan 0.000 0.419 98 I N 0.460 121.031 120.570 0.000 0.000 2.179 98 I HA -0.288 3.885 4.170 0.006 0.000 0.242 98 I C 2.338 178.457 176.117 0.002 0.000 1.088 98 I CA 1.581 62.880 61.300 -0.002 0.000 1.357 98 I CB -0.407 37.597 38.000 0.006 0.000 1.051 98 I HN 0.215 nan 8.210 nan 0.000 0.409 99 E N 0.711 120.926 120.200 0.024 0.000 2.153 99 E HA -0.175 4.178 4.350 0.006 0.000 0.194 99 E C 2.214 178.834 176.600 0.032 0.000 0.988 99 E CA 1.023 57.446 56.400 0.037 0.000 0.811 99 E CB -0.052 29.693 29.700 0.074 0.000 0.746 99 E HN 0.476 nan 8.360 nan 0.000 0.466 100 L N 0.395 121.636 121.223 0.029 0.000 2.395 100 L HA -0.029 4.315 4.340 0.006 0.000 0.218 100 L C 0.123 176.969 176.870 -0.039 0.000 1.130 100 L CA 0.474 55.325 54.840 0.018 0.000 0.826 100 L CB -0.234 41.843 42.059 0.030 0.000 0.941 100 L HN 0.132 nan 8.230 nan 0.000 0.451 101 E N -0.997 119.163 120.200 -0.067 0.000 2.358 101 E HA -0.191 4.162 4.350 0.006 0.000 0.246 101 E C -0.007 176.402 176.600 -0.317 0.000 1.127 101 E CA -0.106 56.210 56.400 -0.141 0.000 0.726 101 E CB -2.017 27.622 29.700 -0.102 0.000 1.272 101 E HN 0.418 nan 8.360 nan 0.000 0.390 102 C N -0.086 119.073 119.300 -0.234 0.000 2.702 102 C HA 0.021 4.484 4.460 0.006 0.000 0.411 102 C C 1.738 176.486 174.990 -0.403 0.000 1.286 102 C CA 0.242 59.090 59.018 -0.285 0.000 1.979 102 C CB -0.156 27.515 27.740 -0.115 0.000 2.728 102 C HN 0.475 nan 8.230 nan 0.000 0.652 103 H N -0.522 118.529 119.070 -0.031 0.000 2.622 103 H HA 0.382 4.941 4.556 0.005 0.000 0.269 103 H C 0.987 176.296 175.328 -0.032 0.000 0.977 103 H CA 0.708 56.738 56.048 -0.030 0.000 1.179 103 H CB 0.345 30.083 29.762 -0.040 0.000 1.458 103 H HN 0.825 nan 8.280 nan 0.000 0.531 104 G N 0.111 108.928 108.800 0.028 0.000 2.601 104 G HA2 0.465 4.429 3.960 0.006 0.000 0.291 104 G HA3 0.465 4.429 3.960 0.006 0.000 0.291 104 G C -1.581 173.321 174.900 0.004 0.000 1.456 104 G CA -0.302 44.810 45.100 0.020 0.000 0.804 104 G HN 0.236 nan 8.290 nan 0.000 0.499 105 V N -1.934 117.995 119.914 0.024 0.000 2.876 105 V HA 0.870 4.994 4.120 0.006 0.000 0.312 105 V C -0.733 175.395 176.094 0.056 0.000 1.085 105 V CA -1.185 61.134 62.300 0.032 0.000 0.945 105 V CB 1.837 33.672 31.823 0.020 0.000 1.017 105 V HN 0.758 nan 8.190 nan 0.000 0.428 106 I N 3.183 123.795 120.570 0.071 0.000 2.418 106 I HA 0.480 4.653 4.170 0.006 0.000 0.287 106 I C 0.422 176.558 176.117 0.031 0.000 1.008 106 I CA -0.427 60.915 61.300 0.069 0.000 1.104 106 I CB 2.369 40.433 38.000 0.106 0.000 1.264 106 I HN 0.947 nan 8.210 nan 0.000 0.438 107 T N 2.939 117.500 114.554 0.011 0.000 2.869 107 T HA 0.343 4.696 4.350 0.006 0.000 0.295 107 T C -0.071 174.610 174.700 -0.032 0.000 0.987 107 T CA -0.884 61.206 62.100 -0.017 0.000 1.109 107 T CB 1.205 70.060 68.868 -0.022 0.000 0.932 107 T HN 0.385 nan 8.240 nan 0.000 0.518 108 Q N 2.283 122.046 119.800 -0.063 0.000 2.260 108 Q HA 0.376 4.720 4.340 0.006 0.000 0.242 108 Q C -2.047 173.903 176.000 -0.083 0.000 0.932 108 Q CA -1.749 54.008 55.803 -0.076 0.000 0.891 108 Q CB 0.636 29.310 28.738 -0.107 0.000 1.222 108 Q HN 0.643 nan 8.270 nan 0.000 0.453 109 P HA 0.177 nan 4.420 nan 0.000 0.279 109 P C -0.564 176.710 177.300 -0.043 0.000 1.239 109 P CA -0.463 62.600 63.100 -0.061 0.000 0.789 109 P CB 0.436 32.103 31.700 -0.054 0.000 0.933 110 L N 0.823 122.019 121.223 -0.045 0.000 2.456 110 L HA 0.749 5.093 4.340 0.006 0.000 0.257 110 L C -0.064 176.780 176.870 -0.043 0.000 1.162 110 L CA -0.314 54.504 54.840 -0.036 0.000 0.808 110 L CB 0.335 42.368 42.059 -0.044 0.000 1.136 110 L HN 0.387 nan 8.230 nan 0.000 0.466 111 D N 0.120 120.497 120.400 -0.039 0.000 2.579 111 D HA 0.561 5.204 4.640 0.006 0.000 0.257 111 D C 0.494 176.716 176.300 -0.131 0.000 1.176 111 D CA -0.267 53.692 54.000 -0.069 0.000 0.914 111 D CB 1.226 42.023 40.800 -0.005 0.000 1.431 111 D HN 0.712 nan 8.370 nan 0.000 0.454 112 A N -0.323 122.341 122.820 -0.261 0.000 1.986 112 A HA -0.246 4.078 4.320 0.006 0.000 0.220 112 A C 1.652 179.076 177.584 -0.267 0.000 1.171 112 A CA 1.451 53.306 52.037 -0.302 0.000 0.640 112 A CB -1.155 17.619 19.000 -0.378 0.000 0.811 112 A HN 0.684 nan 8.150 nan 0.000 0.451 113 H N -0.309 118.749 119.070 -0.019 0.000 2.491 113 H HA -0.023 4.536 4.556 0.006 0.000 0.290 113 H C 1.853 177.180 175.328 -0.001 0.000 1.050 113 H CA 1.330 57.373 56.048 -0.010 0.000 1.309 113 H CB -0.112 29.645 29.762 -0.009 0.000 1.392 113 H HN 0.422 nan 8.280 nan 0.000 0.554 114 R N 0.670 121.222 120.500 0.087 0.000 2.153 114 R HA 0.009 4.352 4.340 0.006 0.000 0.218 114 R C 2.353 178.691 176.300 0.064 0.000 1.072 114 R CA 0.283 56.424 56.100 0.069 0.000 0.990 114 R CB -0.851 29.480 30.300 0.050 0.000 0.889 114 R HN 0.170 nan 8.270 nan 0.000 0.452 115 V N 1.865 121.798 119.914 0.031 0.000 2.216 115 V HA -0.239 3.885 4.120 0.006 0.000 0.243 115 V C 2.419 178.561 176.094 0.080 0.000 1.044 115 V CA 1.708 64.031 62.300 0.038 0.000 0.995 115 V CB -0.736 31.051 31.823 -0.060 0.000 0.633 115 V HN 0.108 nan 8.190 nan 0.000 0.446 116 L N 1.099 122.353 121.223 0.053 0.000 1.989 116 L HA -0.088 4.256 4.340 0.006 0.000 0.211 116 L C -0.018 176.891 176.870 0.064 0.000 1.071 116 L CA 2.562 57.437 54.840 0.058 0.000 0.749 116 L CB -1.923 40.158 42.059 0.038 0.000 0.890 116 L HN 0.263 nan 8.230 nan 0.000 0.431 117 P HA -0.142 nan 4.420 nan 0.000 0.215 117 P C 2.044 179.380 177.300 0.060 0.000 1.153 117 P CA 1.422 64.554 63.100 0.052 0.000 0.853 117 P CB -0.014 31.714 31.700 0.048 0.000 0.788 118 V N -0.650 119.313 119.914 0.081 0.000 2.379 118 V HA -0.186 3.938 4.120 0.006 0.000 0.245 118 V C 2.376 178.522 176.094 0.087 0.000 1.044 118 V CA 1.351 63.703 62.300 0.087 0.000 1.036 118 V CB -1.211 30.682 31.823 0.117 0.000 0.664 118 V HN 0.046 nan 8.190 nan 0.000 0.453 119 L N 0.145 121.445 121.223 0.130 0.000 1.989 119 L HA -0.137 4.207 4.340 0.006 0.000 0.211 119 L C 2.371 179.274 176.870 0.054 0.000 1.071 119 L CA 2.020 56.932 54.840 0.119 0.000 0.749 119 L CB -0.603 41.571 42.059 0.190 0.000 0.890 119 L HN 0.117 nan 8.230 nan 0.000 0.431 120 V N -1.145 118.798 119.914 0.049 0.000 2.295 120 V HA -0.285 3.839 4.120 0.006 0.000 0.246 120 V C 2.722 178.825 176.094 0.015 0.000 1.049 120 V CA 1.897 64.213 62.300 0.027 0.000 1.024 120 V CB -0.748 31.091 31.823 0.027 0.000 0.648 120 V HN 0.585 nan 8.190 nan 0.000 0.447 121 S N -0.473 115.240 115.700 0.023 0.000 2.353 121 S HA -0.231 4.242 4.470 0.006 0.000 0.222 121 S C 2.160 176.769 174.600 0.015 0.000 1.035 121 S CA 1.760 59.971 58.200 0.020 0.000 1.025 121 S CB -0.434 62.785 63.200 0.031 0.000 0.902 121 S HN 0.639 nan 8.310 nan 0.000 0.440 122 A N 0.989 123.820 122.820 0.018 0.000 1.933 122 A HA -0.072 4.252 4.320 0.006 0.000 0.218 122 A C 2.075 179.635 177.584 -0.040 0.000 1.175 122 A CA 1.919 53.970 52.037 0.023 0.000 0.628 122 A CB -0.581 18.426 19.000 0.012 0.000 0.814 122 A HN 0.475 nan 8.150 nan 0.000 0.444 123 R N 0.513 120.985 120.500 -0.047 0.000 2.090 123 R HA -0.117 4.226 4.340 0.006 0.000 0.228 123 R C 2.276 178.531 176.300 -0.075 0.000 1.110 123 R CA 1.803 57.857 56.100 -0.076 0.000 0.973 123 R CB -0.388 29.886 30.300 -0.042 0.000 0.869 123 R HN 0.669 nan 8.270 nan 0.000 0.440 124 R N -0.499 119.976 120.500 -0.041 0.000 2.092 124 R HA 0.012 4.356 4.340 0.006 0.000 0.231 124 R C 2.109 178.379 176.300 -0.051 0.000 1.119 124 R CA 1.721 57.799 56.100 -0.038 0.000 0.970 124 R CB -0.847 29.442 30.300 -0.019 0.000 0.864 124 R HN 0.202 nan 8.270 nan 0.000 0.440 125 I N 2.062 122.605 120.570 -0.045 0.000 2.179 125 I HA -0.287 3.887 4.170 0.006 0.000 0.242 125 I C 2.510 178.550 176.117 -0.128 0.000 1.088 125 I CA 1.883 63.164 61.300 -0.032 0.000 1.357 125 I CB -0.400 37.625 38.000 0.041 0.000 1.051 125 I HN 0.399 nan 8.210 nan 0.000 0.409 126 S N 0.086 115.580 115.700 -0.344 0.000 2.423 126 S HA -0.144 4.330 4.470 0.006 0.000 0.231 126 S C 1.829 176.269 174.600 -0.267 0.000 1.014 126 S CA 0.855 58.677 58.200 -0.630 0.000 0.965 126 S CB -0.332 62.234 63.200 -1.056 0.000 0.785 126 S HN 0.395 nan 8.310 nan 0.000 0.495 127 E N 1.467 121.570 120.200 -0.162 0.000 2.072 127 E HA -0.113 4.241 4.350 0.006 0.000 0.190 127 E C 2.119 178.683 176.600 -0.059 0.000 0.982 127 E CA 1.228 57.573 56.400 -0.091 0.000 0.803 127 E CB -0.362 29.299 29.700 -0.064 0.000 0.755 127 E HN 0.863 nan 8.360 nan 0.000 0.453 128 E N 0.559 120.730 120.200 -0.049 0.000 2.047 128 E HA -0.151 4.202 4.350 0.006 0.000 0.191 128 E C 2.179 178.770 176.600 -0.014 0.000 0.987 128 E CA 1.015 57.401 56.400 -0.023 0.000 0.799 128 E CB 0.032 29.725 29.700 -0.013 0.000 0.752 128 E HN 0.130 nan 8.360 nan 0.000 0.449 129 M N 0.418 120.010 119.600 -0.013 0.000 2.086 129 M HA -0.124 4.359 4.480 0.006 0.000 0.261 129 M C 2.587 178.895 176.300 0.014 0.000 1.067 129 M CA 1.496 56.807 55.300 0.017 0.000 1.116 129 M CB -0.492 32.147 32.600 0.065 0.000 1.348 129 M HN 0.218 nan 8.290 nan 0.000 0.407 130 A N 1.136 123.951 122.820 -0.007 0.000 1.902 130 A HA -0.170 4.153 4.320 0.006 0.000 0.217 130 A C 2.487 180.071 177.584 -0.001 0.000 1.181 130 A CA 2.792 54.828 52.037 -0.002 0.000 0.623 130 A CB -1.040 17.948 19.000 -0.021 0.000 0.818 130 A HN 0.497 nan 8.150 nan 0.000 0.443 131 K N -0.071 120.325 120.400 -0.007 0.000 2.057 131 K HA 0.093 4.417 4.320 0.006 0.000 0.206 131 K C 1.982 178.584 176.600 0.003 0.000 1.050 131 K CA 1.466 57.751 56.287 -0.003 0.000 0.935 131 K CB -1.146 31.351 32.500 -0.006 0.000 0.715 131 K HN 0.494 nan 8.250 nan 0.000 0.439 132 L N 0.084 121.310 121.223 0.005 0.000 2.046 132 L HA -0.188 4.156 4.340 0.006 0.000 0.208 132 L C 2.948 179.826 176.870 0.012 0.000 1.077 132 L CA 1.892 56.737 54.840 0.009 0.000 0.747 132 L CB -0.242 41.825 42.059 0.012 0.000 0.896 132 L HN 0.437 nan 8.230 nan 0.000 0.432 133 K N -0.071 120.339 120.400 0.016 0.000 2.009 133 K HA -0.280 4.044 4.320 0.006 0.000 0.210 133 K C 2.214 178.823 176.600 0.015 0.000 1.049 133 K CA 1.750 58.048 56.287 0.018 0.000 0.929 133 K CB -0.119 32.396 32.500 0.025 0.000 0.714 133 K HN 0.227 nan 8.250 nan 0.000 0.440 134 Q N 0.363 120.171 119.800 0.012 0.000 2.096 134 Q HA -0.284 4.059 4.340 0.006 0.000 0.208 134 Q C 2.213 178.218 176.000 0.009 0.000 0.993 134 Q CA 2.981 58.790 55.803 0.010 0.000 0.862 134 Q CB -0.201 28.541 28.738 0.007 0.000 0.915 134 Q HN 0.312 nan 8.270 nan 0.000 0.416 135 K N -0.243 120.162 120.400 0.008 0.000 2.063 135 K HA -0.151 4.173 4.320 0.006 0.000 0.208 135 K C 1.966 178.571 176.600 0.008 0.000 1.048 135 K CA 1.915 58.207 56.287 0.007 0.000 0.928 135 K CB -1.583 30.920 32.500 0.006 0.000 0.713 135 K HN 0.411 nan 8.250 nan 0.000 0.442 136 T N 0.759 115.319 114.554 0.010 0.000 2.684 136 T HA -0.144 4.209 4.350 0.006 0.000 0.267 136 T C 1.930 176.636 174.700 0.010 0.000 1.036 136 T CA 1.788 63.894 62.100 0.010 0.000 1.148 136 T CB -0.212 68.663 68.868 0.012 0.000 0.863 136 T HN 0.721 nan 8.240 nan 0.000 0.436 137 E N 0.667 120.873 120.200 0.011 0.000 2.072 137 E HA -0.129 4.224 4.350 0.006 0.000 0.191 137 E C 2.540 179.146 176.600 0.010 0.000 0.985 137 E CA 0.906 57.312 56.400 0.011 0.000 0.801 137 E CB -0.102 29.605 29.700 0.012 0.000 0.750 137 E HN 0.566 nan 8.360 nan 0.000 0.452 138 Q N 0.433 120.238 119.800 0.009 0.000 2.096 138 Q HA -0.176 4.167 4.340 0.006 0.000 0.204 138 Q C 2.316 178.321 176.000 0.008 0.000 0.982 138 Q CA 1.134 56.942 55.803 0.008 0.000 0.850 138 Q CB -0.161 28.582 28.738 0.007 0.000 0.901 138 Q HN 0.298 nan 8.270 nan 0.000 0.422 139 L N 0.326 121.554 121.223 0.008 0.000 2.056 139 L HA -0.219 4.124 4.340 0.006 0.000 0.207 139 L C 2.476 179.351 176.870 0.008 0.000 1.078 139 L CA 1.236 56.081 54.840 0.008 0.000 0.749 139 L CB -0.304 41.760 42.059 0.007 0.000 0.901 139 L HN 0.238 nan 8.230 nan 0.000 0.433 140 Q N -0.180 119.625 119.800 0.009 0.000 2.050 140 Q HA -0.227 4.117 4.340 0.006 0.000 0.202 140 Q C 1.882 177.888 176.000 0.009 0.000 0.980 140 Q CA 1.763 57.571 55.803 0.009 0.000 0.840 140 Q CB -0.118 28.625 28.738 0.009 0.000 0.898 140 Q HN 0.435 nan 8.270 nan 0.000 0.424 141 D N 0.053 120.459 120.400 0.010 0.000 2.104 141 D HA -0.173 4.471 4.640 0.006 0.000 0.194 141 D C 1.869 178.175 176.300 0.011 0.000 0.994 141 D CA 1.154 55.160 54.000 0.010 0.000 0.830 141 D CB -0.148 40.658 40.800 0.010 0.000 0.959 141 D HN 0.025 nan 8.370 nan 0.000 0.452 142 R N 0.244 120.750 120.500 0.010 0.000 2.081 142 R HA -0.018 4.326 4.340 0.006 0.000 0.235 142 R C 2.363 178.669 176.300 0.011 0.000 1.131 142 R CA 0.739 56.846 56.100 0.011 0.000 0.960 142 R CB -0.480 29.826 30.300 0.009 0.000 0.856 142 R HN 0.181 nan 8.270 nan 0.000 0.436 143 I N -0.033 120.542 120.570 0.010 0.000 2.179 143 I HA -0.281 3.893 4.170 0.006 0.000 0.242 143 I C 2.343 178.467 176.117 0.011 0.000 1.088 143 I CA 1.532 62.838 61.300 0.010 0.000 1.357 143 I CB -0.375 37.631 38.000 0.009 0.000 1.051 143 I HN 0.290 nan 8.210 nan 0.000 0.409 144 A N 0.665 123.492 122.820 0.012 0.000 1.902 144 A HA -0.122 4.202 4.320 0.006 0.000 0.217 144 A C 2.438 180.031 177.584 0.016 0.000 1.181 144 A CA 1.875 53.920 52.037 0.013 0.000 0.623 144 A CB -1.501 17.507 19.000 0.012 0.000 0.818 144 A HN 0.470 nan 8.150 nan 0.000 0.443 145 G N -0.980 107.830 108.800 0.016 0.000 2.422 145 G HA2 -0.221 3.742 3.960 0.006 0.000 0.218 145 G HA3 -0.221 3.742 3.960 0.006 0.000 0.218 145 G C 1.609 176.523 174.900 0.023 0.000 1.146 145 G CA 1.014 46.125 45.100 0.020 0.000 0.769 145 G HN 0.636 nan 8.290 nan 0.000 0.547 146 Q N 0.022 119.833 119.800 0.020 0.000 2.172 146 Q HA 0.127 4.470 4.340 0.006 0.000 0.200 146 Q C 2.999 179.012 176.000 0.022 0.000 0.964 146 Q CA 0.926 56.741 55.803 0.020 0.000 0.855 146 Q CB -0.184 28.562 28.738 0.013 0.000 0.918 146 Q HN 0.473 nan 8.270 nan 0.000 0.444 147 A N 1.464 124.296 122.820 0.019 0.000 1.877 147 A HA -0.247 4.077 4.320 0.006 0.000 0.216 147 A C 2.379 179.978 177.584 0.026 0.000 1.186 147 A CA 2.112 54.161 52.037 0.020 0.000 0.620 147 A CB -1.012 17.998 19.000 0.016 0.000 0.822 147 A HN 0.399 nan 8.150 nan 0.000 0.443 148 R N -0.060 120.456 120.500 0.027 0.000 2.096 148 R HA 0.050 4.394 4.340 0.006 0.000 0.235 148 R C 2.030 178.356 176.300 0.042 0.000 1.127 148 R CA 1.666 57.785 56.100 0.032 0.000 0.968 148 R CB -1.357 28.961 30.300 0.029 0.000 0.861 148 R HN 0.665 nan 8.270 nan 0.000 0.440 149 I N 0.764 121.361 120.570 0.045 0.000 2.286 149 I HA -0.199 3.975 4.170 0.006 0.000 0.245 149 I C 2.501 178.658 176.117 0.066 0.000 1.104 149 I CA 1.732 63.069 61.300 0.061 0.000 1.397 149 I CB -0.301 37.738 38.000 0.065 0.000 1.072 149 I HN 0.471 nan 8.210 nan 0.000 0.417 150 N N 1.081 119.810 118.700 0.049 0.000 2.069 150 N HA -0.296 4.448 4.740 0.006 0.000 0.191 150 N C 2.016 177.556 175.510 0.050 0.000 1.031 150 N CA 1.768 54.845 53.050 0.044 0.000 0.852 150 N CB -0.153 38.350 38.487 0.028 0.000 1.018 150 N HN 0.438 nan 8.380 nan 0.000 0.423 151 Q N -0.559 119.267 119.800 0.044 0.000 2.230 151 Q HA -0.001 4.342 4.340 0.006 0.000 0.202 151 Q C 1.821 177.854 176.000 0.056 0.000 0.963 151 Q CA 1.317 57.147 55.803 0.043 0.000 0.866 151 Q CB -0.177 28.580 28.738 0.033 0.000 0.931 151 Q HN 0.413 nan 8.270 nan 0.000 0.452 152 A N 1.535 124.395 122.820 0.067 0.000 1.968 152 A HA -0.090 4.234 4.320 0.006 0.000 0.217 152 A C 2.045 179.697 177.584 0.114 0.000 1.169 152 A CA 1.143 53.231 52.037 0.085 0.000 0.638 152 A CB -0.244 18.809 19.000 0.088 0.000 0.812 152 A HN 0.308 nan 8.150 nan 0.000 0.446 153 K N -0.323 120.148 120.400 0.120 0.000 2.002 153 K HA -0.088 4.235 4.320 0.006 0.000 0.209 153 K C 1.881 178.562 176.600 0.134 0.000 1.048 153 K CA 1.528 57.904 56.287 0.149 0.000 0.930 153 K CB -0.403 32.178 32.500 0.134 0.000 0.714 153 K HN 0.280 nan 8.250 nan 0.000 0.438 154 V N 1.903 121.874 119.914 0.094 0.000 2.380 154 V HA -0.253 3.870 4.120 0.006 0.000 0.251 154 V C 2.220 178.353 176.094 0.066 0.000 1.063 154 V CA 1.489 63.833 62.300 0.074 0.000 1.055 154 V CB -0.434 31.420 31.823 0.051 0.000 0.657 154 V HN 0.304 nan 8.190 nan 0.000 0.455 155 L N -0.470 120.792 121.223 0.065 0.000 2.093 155 L HA -0.094 4.249 4.340 0.006 0.000 0.208 155 L C 2.131 179.028 176.870 0.046 0.000 1.085 155 L CA 1.823 56.689 54.840 0.045 0.000 0.755 155 L CB -0.440 41.645 42.059 0.043 0.000 0.904 155 L HN 0.207 nan 8.230 nan 0.000 0.435 156 L N -1.508 119.777 121.223 0.103 0.000 2.109 156 L HA -0.170 4.174 4.340 0.006 0.000 0.207 156 L C 2.512 179.437 176.870 0.092 0.000 1.086 156 L CA 1.275 56.191 54.840 0.127 0.000 0.760 156 L CB -0.454 41.778 42.059 0.289 0.000 0.910 156 L HN 0.322 nan 8.230 nan 0.000 0.437 157 M N -0.578 119.111 119.600 0.149 0.000 2.065 157 M HA -0.287 4.197 4.480 0.006 0.000 0.259 157 M C 2.407 178.728 176.300 0.035 0.000 1.071 157 M CA 1.969 57.358 55.300 0.148 0.000 1.109 157 M CB -0.494 32.191 32.600 0.142 0.000 1.313 157 M HN 0.193 nan 8.290 nan 0.000 0.408 158 Q N 0.570 120.373 119.800 0.005 0.000 2.030 158 Q HA -0.242 4.101 4.340 0.006 0.000 0.204 158 Q C 2.106 178.041 176.000 -0.108 0.000 0.986 158 Q CA 2.100 57.881 55.803 -0.037 0.000 0.843 158 Q CB -0.181 28.541 28.738 -0.026 0.000 0.904 158 Q HN 0.351 nan 8.270 nan 0.000 0.420 159 R N -1.075 119.334 120.500 -0.153 0.000 2.080 159 R HA -0.184 4.160 4.340 0.006 0.000 0.236 159 R C 1.761 177.767 176.300 -0.490 0.000 1.137 159 R CA 1.939 57.858 56.100 -0.301 0.000 0.943 159 R CB -0.223 29.887 30.300 -0.315 0.000 0.846 159 R HN 0.527 nan 8.270 nan 0.000 0.431 160 H N -1.846 116.899 119.070 -0.541 0.000 2.575 160 H HA 0.148 4.706 4.556 0.004 0.000 0.267 160 H C 0.916 175.952 175.328 -0.488 0.000 0.966 160 H CA 0.739 56.315 56.048 -0.786 0.000 1.165 160 H CB 1.053 29.617 29.762 -1.997 0.000 1.433 160 H HN 0.617 nan 8.280 nan 0.000 0.544 161 G N 0.990 109.701 108.800 -0.149 0.000 2.153 161 G HA2 -0.235 3.729 3.960 0.006 0.000 0.252 161 G HA3 -0.235 3.729 3.960 0.006 0.000 0.252 161 G C -0.315 174.686 174.900 0.168 0.000 0.994 161 G CA 0.044 45.145 45.100 0.003 0.000 0.698 161 G HN 0.194 nan 8.290 nan 0.000 0.521 162 W N 1.708 123.045 121.300 0.061 0.000 2.251 162 W HA 0.520 5.182 4.660 0.003 0.000 0.329 162 W C 0.823 177.360 176.519 0.029 0.000 1.234 162 W CA -0.773 56.593 57.345 0.035 0.000 1.228 162 W CB 0.522 29.991 29.460 0.015 0.000 1.135 162 W HN 0.407 nan 8.180 nan 0.000 0.576 163 D N -0.529 120.012 120.400 0.234 0.000 2.414 163 D HA -0.013 4.631 4.640 0.006 0.000 0.259 163 D C 1.109 177.486 176.300 0.129 0.000 1.269 163 D CA -0.225 53.857 54.000 0.137 0.000 1.028 163 D CB 0.256 41.102 40.800 0.077 0.000 1.093 163 D HN 0.561 nan 8.370 nan 0.000 0.545 164 E N -0.523 119.730 120.200 0.089 0.000 2.118 164 E HA -0.271 4.083 4.350 0.006 0.000 0.195 164 E C 1.710 178.353 176.600 0.072 0.000 0.992 164 E CA 1.061 57.510 56.400 0.082 0.000 0.804 164 E CB 0.103 29.831 29.700 0.046 0.000 0.741 164 E HN 0.289 nan 8.360 nan 0.000 0.458 165 R N 0.720 121.242 120.500 0.036 0.000 2.075 165 R HA -0.090 4.253 4.340 0.006 0.000 0.232 165 R C 2.233 178.513 176.300 -0.033 0.000 1.126 165 R CA 1.664 57.778 56.100 0.024 0.000 0.963 165 R CB -0.558 29.741 30.300 -0.001 0.000 0.858 165 R HN 0.445 nan 8.270 nan 0.000 0.435 166 E N 1.009 121.138 120.200 -0.119 0.000 2.031 166 E HA -0.133 4.221 4.350 0.006 0.000 0.193 166 E C 2.140 178.522 176.600 -0.363 0.000 0.994 166 E CA 1.308 57.480 56.400 -0.379 0.000 0.800 166 E CB -0.194 29.145 29.700 -0.601 0.000 0.752 166 E HN 0.333 nan 8.360 nan 0.000 0.447 167 A N 1.142 123.941 122.820 -0.036 0.000 1.865 167 A HA -0.289 4.035 4.320 0.006 0.000 0.217 167 A C 2.025 179.689 177.584 0.133 0.000 1.191 167 A CA 2.199 54.348 52.037 0.187 0.000 0.623 167 A CB -0.952 18.228 19.000 0.300 0.000 0.826 167 A HN 0.341 nan 8.150 nan 0.000 0.444 168 H N -0.477 118.602 119.070 0.015 0.000 2.319 168 H HA -0.146 4.413 4.556 0.005 0.000 0.299 168 H C 2.219 177.524 175.328 -0.039 0.000 1.092 168 H CA 2.213 58.261 56.048 -0.000 0.000 1.302 168 H CB -0.098 29.659 29.762 -0.009 0.000 1.373 168 H HN 0.376 nan 8.280 nan 0.000 0.497 169 Q N -0.341 119.378 119.800 -0.135 0.000 2.077 169 Q HA -0.214 4.130 4.340 0.006 0.000 0.206 169 Q C 2.420 178.289 176.000 -0.219 0.000 0.989 169 Q CA 2.047 57.718 55.803 -0.221 0.000 0.853 169 Q CB -0.974 27.646 28.738 -0.197 0.000 0.907 169 Q HN 0.709 nan 8.270 nan 0.000 0.418 170 H N 0.320 119.214 119.070 -0.293 0.000 2.319 170 H HA -0.037 4.522 4.556 0.005 0.000 0.299 170 H C 2.047 177.312 175.328 -0.105 0.000 1.092 170 H CA 1.605 57.522 56.048 -0.219 0.000 1.302 170 H CB -0.256 29.369 29.762 -0.228 0.000 1.373 170 H HN 0.126 nan 8.280 nan 0.000 0.497 171 L N -0.536 120.629 121.223 -0.096 0.000 1.989 171 L HA -0.228 4.115 4.340 0.006 0.000 0.211 171 L C 2.643 179.395 176.870 -0.197 0.000 1.071 171 L CA 1.621 56.395 54.840 -0.109 0.000 0.749 171 L CB -0.481 41.581 42.059 0.004 0.000 0.890 171 L HN 0.321 nan 8.230 nan 0.000 0.431 172 S N -0.427 115.112 115.700 -0.268 0.000 2.351 172 S HA -0.261 4.212 4.470 0.006 0.000 0.220 172 S C 2.468 176.946 174.600 -0.204 0.000 1.035 172 S CA 1.771 59.819 58.200 -0.253 0.000 1.031 172 S CB -0.704 62.283 63.200 -0.355 0.000 0.928 172 S HN 0.531 nan 8.310 nan 0.000 0.433 173 R N 1.370 121.733 120.500 -0.228 0.000 2.096 173 R HA -0.131 4.213 4.340 0.006 0.000 0.240 173 R C 2.056 178.234 176.300 -0.204 0.000 1.139 173 R CA 2.200 58.183 56.100 -0.194 0.000 0.952 173 R CB -1.611 28.576 30.300 -0.188 0.000 0.854 173 R HN 0.509 nan 8.270 nan 0.000 0.436 174 E N -0.079 119.936 120.200 -0.308 0.000 2.051 174 E HA -0.027 4.326 4.350 0.006 0.000 0.192 174 E C 2.308 178.823 176.600 -0.141 0.000 0.991 174 E CA 1.745 57.993 56.400 -0.254 0.000 0.799 174 E CB -0.464 29.017 29.700 -0.367 0.000 0.748 174 E HN 0.607 nan 8.360 nan 0.000 0.449 175 A N 0.964 123.707 122.820 -0.128 0.000 1.845 175 A HA -0.198 4.126 4.320 0.006 0.000 0.215 175 A C 2.347 179.890 177.584 -0.068 0.000 1.195 175 A CA 1.986 53.976 52.037 -0.078 0.000 0.616 175 A CB -0.832 18.128 19.000 -0.067 0.000 0.832 175 A HN 0.467 nan 8.150 nan 0.000 0.443 176 M N -0.097 119.455 119.600 -0.080 0.000 2.088 176 M HA -0.206 4.277 4.480 0.006 0.000 0.256 176 M C 1.339 177.606 176.300 -0.053 0.000 1.071 176 M CA 2.448 57.709 55.300 -0.064 0.000 1.097 176 M CB -0.465 32.091 32.600 -0.074 0.000 1.315 176 M HN 0.317 nan 8.290 nan 0.000 0.406 177 K N 1.228 121.591 120.400 -0.062 0.000 2.265 177 K HA 0.537 4.861 4.320 0.006 0.000 0.242 177 K C 0.462 177.037 176.600 -0.042 0.000 1.137 177 K CA 0.440 56.699 56.287 -0.047 0.000 1.082 177 K CB -0.614 31.857 32.500 -0.048 0.000 1.731 177 K HN 0.654 nan 8.250 nan 0.000 0.392 178 R N -1.009 119.472 120.500 -0.033 0.000 1.964 178 R HA 0.412 4.755 4.340 0.006 0.000 0.068 178 R C 1.365 177.654 176.300 -0.018 0.000 0.690 178 R CA 1.286 57.371 56.100 -0.024 0.000 2.117 178 R CB -1.525 28.759 30.300 -0.027 0.000 1.033 178 R HN 2.176 nan 8.270 nan 0.000 0.513 179 R N -0.762 119.726 120.500 -0.021 0.000 3.423 179 R HA 0.185 4.528 4.340 0.006 0.000 0.271 179 R C 0.185 176.477 176.300 -0.012 0.000 1.093 179 R CA 2.428 58.518 56.100 -0.016 0.000 0.730 179 R CB -3.156 27.137 30.300 -0.012 0.000 1.190 179 R HN 2.565 nan 8.270 nan 0.000 0.437 180 E N 0.579 120.770 120.200 -0.015 0.000 2.290 180 E HA 0.734 5.087 4.350 0.006 0.000 0.274 180 E C -2.544 174.049 176.600 -0.012 0.000 0.889 180 E CA -1.471 54.923 56.400 -0.010 0.000 0.760 180 E CB 1.446 31.141 29.700 -0.008 0.000 1.206 180 E HN 0.440 nan 8.360 nan 0.000 0.419 181 P HA 0.026 nan 4.420 nan 0.000 0.269 181 P C 0.875 178.172 177.300 -0.005 0.000 1.205 181 P CA -0.169 62.929 63.100 -0.004 0.000 0.780 181 P CB 0.773 32.475 31.700 0.003 0.000 0.858 182 I N 1.219 121.787 120.570 -0.004 0.000 2.614 182 I HA -0.210 3.964 4.170 0.006 0.000 0.258 182 I C 1.774 177.900 176.117 0.015 0.000 1.189 182 I CA 1.038 62.336 61.300 -0.003 0.000 1.462 182 I CB -0.064 37.934 38.000 -0.003 0.000 1.092 182 I HN 0.168 nan 8.210 nan 0.000 0.442 183 L N 1.696 122.931 121.223 0.019 0.000 2.217 183 L HA -0.079 4.264 4.340 0.006 0.000 0.211 183 L C 2.568 179.450 176.870 0.021 0.000 1.107 183 L CA 2.249 57.103 54.840 0.024 0.000 0.783 183 L CB -1.124 40.948 42.059 0.022 0.000 0.919 183 L HN 0.172 nan 8.230 nan 0.000 0.442 184 K N -0.168 120.241 120.400 0.014 0.000 2.057 184 K HA -0.026 4.298 4.320 0.006 0.000 0.206 184 K C 2.251 178.862 176.600 0.018 0.000 1.050 184 K CA 2.349 58.644 56.287 0.013 0.000 0.935 184 K CB -1.982 30.522 32.500 0.007 0.000 0.715 184 K HN 0.481 nan 8.250 nan 0.000 0.439 185 I N 1.032 121.612 120.570 0.016 0.000 2.179 185 I HA 0.197 4.371 4.170 0.006 0.000 0.242 185 I C 2.909 179.053 176.117 0.045 0.000 1.088 185 I CA 2.469 63.784 61.300 0.024 0.000 1.357 185 I CB -1.732 36.273 38.000 0.008 0.000 1.051 185 I HN 0.619 nan 8.210 nan 0.000 0.409 186 A N -0.758 122.090 122.820 0.047 0.000 1.908 186 A HA -0.313 4.010 4.320 0.006 0.000 0.218 186 A C 2.221 179.833 177.584 0.047 0.000 1.181 186 A CA 1.990 54.061 52.037 0.057 0.000 0.627 186 A CB -0.821 18.212 19.000 0.055 0.000 0.818 186 A HN 0.793 nan 8.150 nan 0.000 0.445 187 Q N -1.149 118.672 119.800 0.036 0.000 2.119 187 Q HA -0.149 4.194 4.340 0.006 0.000 0.201 187 Q C 2.028 178.045 176.000 0.029 0.000 0.972 187 Q CA 1.418 57.238 55.803 0.029 0.000 0.847 187 Q CB -0.095 28.656 28.738 0.023 0.000 0.903 187 Q HN 0.796 nan 8.270 nan 0.000 0.433 188 E N 0.343 120.561 120.200 0.031 0.000 2.152 188 E HA -0.104 4.250 4.350 0.006 0.000 0.192 188 E C 1.835 178.459 176.600 0.039 0.000 0.983 188 E CA 0.377 56.795 56.400 0.031 0.000 0.818 188 E CB 0.189 29.907 29.700 0.030 0.000 0.758 188 E HN 0.274 nan 8.360 nan 0.000 0.467 189 L N 0.410 121.664 121.223 0.051 0.000 2.049 189 L HA -0.018 4.326 4.340 0.006 0.000 0.203 189 L C 1.330 178.227 176.870 0.046 0.000 1.074 189 L CA 0.303 55.180 54.840 0.062 0.000 0.749 189 L CB 0.009 42.120 42.059 0.086 0.000 0.907 189 L HN 0.098 nan 8.230 nan 0.000 0.439 190 L N -1.046 120.203 121.223 0.044 0.000 2.425 190 L HA 0.176 4.519 4.340 0.006 0.000 0.225 190 L C 0.654 177.539 176.870 0.025 0.000 1.222 190 L CA 0.772 55.633 54.840 0.034 0.000 0.832 190 L CB 0.091 42.170 42.059 0.033 0.000 1.238 190 L HN 0.309 nan 8.230 nan 0.000 0.533 191 G N -0.104 108.707 108.800 0.019 0.000 2.398 191 G HA2 -0.170 3.793 3.960 0.006 0.000 0.221 191 G HA3 -0.170 3.793 3.960 0.006 0.000 0.221 191 G C 0.230 175.136 174.900 0.010 0.000 1.112 191 G CA -0.471 44.637 45.100 0.014 0.000 0.823 191 G HN 0.517 nan 8.290 nan 0.000 0.487 192 N N 1.042 119.748 118.700 0.011 0.000 2.520 192 N HA 0.216 4.960 4.740 0.006 0.000 0.185 192 N C 1.387 176.900 175.510 0.005 0.000 1.068 192 N CA 1.836 54.891 53.050 0.007 0.000 0.911 192 N CB -0.036 38.457 38.487 0.009 0.000 0.961 192 N HN 1.703 nan 8.380 nan 0.000 0.446 193 E N -0.383 119.821 120.200 0.006 0.000 2.287 193 E HA -0.169 4.185 4.350 0.006 0.000 0.229 193 E C -2.245 174.358 176.600 0.005 0.000 1.194 193 E CA 0.998 57.401 56.400 0.005 0.000 0.704 193 E CB -2.693 27.009 29.700 0.003 0.000 1.216 193 E HN 0.453 nan 8.360 nan 0.000 0.381 194 P HA 0.584 nan 4.420 nan 0.000 0.316 194 P C 0.606 177.911 177.300 0.008 0.000 1.284 194 P CA 0.119 63.224 63.100 0.008 0.000 0.803 194 P CB 0.382 32.088 31.700 0.011 0.000 1.980 195 S N 0.000 115.706 115.700 0.010 0.000 2.498 195 S HA 0.000 4.474 4.470 0.006 0.000 0.327 195 S CA 0.000 58.206 58.200 0.010 0.000 1.107 195 S CB 0.000 63.207 63.200 0.012 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517