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 1pq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFSXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXREV IPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIASWM ATYLNDHLEP WIQENGGWDT FVDLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.076 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N 1.736 117.483 115.700 0.078 0.000 2.607 2 S HA -0.225 4.219 4.470 -0.044 0.000 0.292 2 S C 0.965 175.622 174.600 0.094 0.000 1.323 2 S CA 1.116 59.367 58.200 0.085 0.000 1.046 2 S CB 0.357 63.620 63.200 0.105 0.000 0.720 2 S HN 0.461 nan 8.310 nan 0.000 0.448 3 Q N 1.636 121.482 119.800 0.077 0.000 2.482 3 Q HA 0.019 4.332 4.340 -0.044 0.000 0.209 3 Q C 2.351 178.400 176.000 0.082 0.000 0.961 3 Q CA 0.943 56.789 55.803 0.073 0.000 0.945 3 Q CB -0.445 28.323 28.738 0.050 0.000 1.012 3 Q HN 0.743 nan 8.270 nan 0.000 0.515 4 S N 1.506 117.264 115.700 0.096 0.000 2.370 4 S HA -0.123 4.321 4.470 -0.044 0.000 0.226 4 S C 1.597 176.246 174.600 0.082 0.000 1.033 4 S CA 1.024 59.271 58.200 0.079 0.000 1.011 4 S CB -0.059 63.215 63.200 0.125 0.000 0.852 4 S HN 0.458 nan 8.310 nan 0.000 0.457 5 N N 1.237 120.049 118.700 0.186 0.000 2.120 5 N HA -0.102 4.612 4.740 -0.044 0.000 0.188 5 N C 1.837 177.478 175.510 0.219 0.000 1.024 5 N CA 1.084 54.290 53.050 0.260 0.000 0.852 5 N CB -0.348 38.333 38.487 0.324 0.000 1.003 5 N HN 0.370 nan 8.380 nan 0.000 0.424 6 R N 1.500 122.101 120.500 0.169 0.000 2.092 6 R HA -0.040 4.274 4.340 -0.044 0.000 0.231 6 R C 1.773 178.153 176.300 0.133 0.000 1.119 6 R CA 1.269 57.463 56.100 0.156 0.000 0.970 6 R CB -0.004 30.367 30.300 0.118 0.000 0.864 6 R HN 0.303 nan 8.270 nan 0.000 0.440 7 E N 0.167 120.419 120.200 0.085 0.000 2.110 7 E HA -0.181 4.142 4.350 -0.044 0.000 0.193 7 E C 1.953 178.580 176.600 0.045 0.000 0.988 7 E CA 1.413 57.842 56.400 0.047 0.000 0.804 7 E CB -0.084 29.622 29.700 0.009 0.000 0.745 7 E HN 0.364 nan 8.360 nan 0.000 0.458 8 L N 0.382 121.616 121.223 0.018 0.000 2.056 8 L HA -0.152 4.162 4.340 -0.044 0.000 0.207 8 L C 2.444 179.429 176.870 0.193 0.000 1.078 8 L CA 0.606 55.416 54.840 -0.050 0.000 0.749 8 L CB -0.344 41.539 42.059 -0.293 0.000 0.901 8 L HN 0.053 nan 8.230 nan 0.000 0.433 9 V N -0.616 119.513 119.914 0.358 0.000 2.295 9 V HA -0.244 3.850 4.120 -0.044 0.000 0.246 9 V C 2.436 178.759 176.094 0.382 0.000 1.049 9 V CA 1.532 64.110 62.300 0.463 0.000 1.024 9 V CB -0.216 31.802 31.823 0.327 0.000 0.648 9 V HN 0.180 nan 8.190 nan 0.000 0.447 10 V N 0.498 120.594 119.914 0.304 0.000 2.295 10 V HA -0.322 3.772 4.120 -0.044 0.000 0.246 10 V C 2.271 178.552 176.094 0.311 0.000 1.049 10 V CA 2.542 65.050 62.300 0.346 0.000 1.024 10 V CB -0.716 31.201 31.823 0.155 0.000 0.648 10 V HN 0.700 nan 8.190 nan 0.000 0.447 11 D N -0.751 119.769 120.400 0.201 0.000 2.117 11 D HA -0.240 4.373 4.640 -0.044 0.000 0.197 11 D C 1.968 178.397 176.300 0.216 0.000 0.987 11 D CA 1.396 55.486 54.000 0.150 0.000 0.829 11 D CB -0.175 40.657 40.800 0.054 0.000 0.961 11 D HN 0.372 nan 8.370 nan 0.000 0.460 12 F N 0.480 120.499 119.950 0.116 0.000 2.146 12 F HA -0.029 4.470 4.527 -0.047 0.000 0.298 12 F C 1.883 177.806 175.800 0.205 0.000 1.096 12 F CA 1.139 59.228 58.000 0.149 0.000 1.275 12 F CB -0.033 39.036 39.000 0.115 0.000 1.008 12 F HN -0.002 nan 8.300 nan 0.000 0.480 13 L N -1.010 120.417 121.223 0.340 0.000 2.093 13 L HA -0.196 4.118 4.340 -0.044 0.000 0.208 13 L C 2.478 179.421 176.870 0.122 0.000 1.085 13 L CA 1.226 56.151 54.840 0.142 0.000 0.755 13 L CB -0.918 41.158 42.059 0.029 0.000 0.904 13 L HN 0.046 nan 8.230 nan 0.000 0.435 14 S N -0.947 114.942 115.700 0.315 0.000 2.368 14 S HA -0.217 4.226 4.470 -0.044 0.000 0.225 14 S C 1.868 176.573 174.600 0.175 0.000 1.030 14 S CA 1.160 59.559 58.200 0.331 0.000 0.999 14 S CB -0.381 62.999 63.200 0.301 0.000 0.844 14 S HN 0.389 nan 8.310 nan 0.000 0.459 15 Y N 2.629 122.910 120.300 -0.031 0.000 2.145 15 Y HA -0.093 4.430 4.550 -0.045 0.000 0.286 15 Y C 2.067 177.868 175.900 -0.165 0.000 1.145 15 Y CA 1.422 59.451 58.100 -0.117 0.000 1.148 15 Y CB -0.280 38.058 38.460 -0.204 0.000 0.981 15 Y HN -0.028 nan 8.280 nan 0.000 0.507 16 K N 0.387 120.574 120.400 -0.354 0.000 2.097 16 K HA -0.110 4.184 4.320 -0.044 0.000 0.206 16 K C 2.236 178.700 176.600 -0.227 0.000 1.049 16 K CA 1.316 57.358 56.287 -0.409 0.000 0.933 16 K CB -0.757 31.533 32.500 -0.350 0.000 0.717 16 K HN 0.422 nan 8.250 nan 0.000 0.442 17 L N 1.328 122.484 121.223 -0.111 0.000 2.141 17 L HA -0.153 4.161 4.340 -0.044 0.000 0.209 17 L C 2.503 179.397 176.870 0.039 0.000 1.094 17 L CA 1.313 56.153 54.840 0.001 0.000 0.763 17 L CB -0.512 41.568 42.059 0.035 0.000 0.908 17 L HN 0.204 nan 8.230 nan 0.000 0.437 18 S N -0.785 114.898 115.700 -0.030 0.000 2.402 18 S HA -0.221 4.222 4.470 -0.044 0.000 0.229 18 S C 1.794 176.323 174.600 -0.118 0.000 1.021 18 S CA 0.784 58.960 58.200 -0.040 0.000 0.974 18 S CB -0.303 62.888 63.200 -0.014 0.000 0.800 18 S HN 0.498 nan 8.310 nan 0.000 0.484 19 Q N 0.305 119.974 119.800 -0.218 0.000 2.369 19 Q HA 0.129 4.443 4.340 -0.044 0.000 0.206 19 Q C 1.147 177.067 176.000 -0.134 0.000 0.963 19 Q CA 0.646 56.316 55.803 -0.222 0.000 0.894 19 Q CB 0.022 28.559 28.738 -0.334 0.000 0.965 19 Q HN 0.397 nan 8.270 nan 0.000 0.475 20 K N -0.620 119.731 120.400 -0.081 0.000 2.399 20 K HA 0.151 4.444 4.320 -0.044 0.000 0.204 20 K C 0.517 176.983 176.600 -0.225 0.000 1.023 20 K CA 0.425 56.683 56.287 -0.049 0.000 1.127 20 K CB 1.218 33.796 32.500 0.131 0.000 0.856 20 K HN 0.268 nan 8.250 nan 0.000 0.514 21 G N 1.532 110.201 108.800 -0.218 0.000 2.182 21 G HA2 -0.276 3.658 3.960 -0.044 0.000 0.248 21 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.248 21 G C -0.643 173.978 174.900 -0.465 0.000 1.042 21 G CA 0.017 44.922 45.100 -0.324 0.000 0.775 21 G HN 0.219 nan 8.290 nan 0.000 0.501 22 Y N -0.386 119.897 120.300 -0.028 0.000 2.485 22 Y HA 0.737 5.262 4.550 -0.042 0.000 0.345 22 Y C 0.368 176.285 175.900 0.028 0.000 0.998 22 Y CA -0.909 57.188 58.100 -0.005 0.000 1.059 22 Y CB 2.400 40.849 38.460 -0.020 0.000 1.234 22 Y HN 0.203 nan 8.280 nan 0.000 0.461 23 S N 2.689 118.533 115.700 0.239 0.000 2.498 23 S HA 0.446 4.889 4.470 -0.044 0.000 0.317 23 S C -1.801 172.948 174.600 0.249 0.000 1.090 23 S CA -0.458 57.852 58.200 0.184 0.000 1.089 23 S CB 0.212 63.475 63.200 0.106 0.000 0.997 23 S HN 0.576 nan 8.310 nan 0.000 0.470 24 W N 4.908 126.222 121.300 0.023 0.000 2.529 24 W HA 0.427 5.066 4.660 -0.035 0.000 0.321 24 W C 1.184 177.699 176.519 -0.007 0.000 1.047 24 W CA -0.762 56.581 57.345 -0.003 0.000 1.216 24 W CB 1.280 30.727 29.460 -0.023 0.000 1.357 24 W HN 0.745 nan 8.180 nan 0.000 0.489 25 S N 2.824 118.345 115.700 -0.299 0.000 2.407 25 S HA -0.247 4.197 4.470 -0.044 0.000 0.235 25 S C 1.494 175.632 174.600 -0.770 0.000 1.036 25 S CA 2.463 60.411 58.200 -0.420 0.000 1.013 25 S CB -0.917 62.132 63.200 -0.250 0.000 0.820 25 S HN 1.785 nan 8.310 nan 0.000 0.476 26 Q N -1.947 116.794 119.800 -1.764 0.000 2.493 26 Q HA -0.043 4.271 4.340 -0.044 0.000 0.260 26 Q C 0.572 176.055 176.000 -0.863 0.000 0.905 26 Q CA 1.851 56.574 55.803 -1.800 0.000 1.140 26 Q CB -2.933 25.263 28.738 -0.904 0.000 1.435 26 Q HN 1.916 nan 8.270 nan 0.000 0.581 27 F N -1.991 117.604 119.950 -0.592 0.000 2.355 27 F HA 1.023 5.523 4.527 -0.044 0.000 0.340 27 F C 1.931 177.687 175.800 -0.073 0.000 1.067 27 F CA 0.246 58.105 58.000 -0.236 0.000 1.116 27 F CB -0.357 38.549 39.000 -0.157 0.000 1.582 27 F HN 2.394 nan 8.300 nan 0.000 0.512 79 E N 0.320 120.533 120.200 0.022 0.000 2.418 79 E HA 0.007 4.331 4.350 -0.044 0.000 0.197 79 E C 0.428 177.050 176.600 0.035 0.000 1.026 79 E CA 1.384 57.800 56.400 0.027 0.000 0.862 79 E CB 0.805 30.518 29.700 0.022 0.000 0.799 79 E HN 0.412 nan 8.360 nan 0.000 0.518 80 V N 1.838 121.772 119.914 0.033 0.000 2.525 80 V HA 0.428 4.521 4.120 -0.044 0.000 0.299 80 V C -0.892 175.224 176.094 0.037 0.000 1.034 80 V CA -0.826 61.498 62.300 0.039 0.000 0.863 80 V CB 1.181 33.023 31.823 0.032 0.000 0.999 80 V HN 0.118 nan 8.190 nan 0.000 0.423 81 I N 5.013 125.611 120.570 0.048 0.000 2.934 81 I HA 0.809 4.952 4.170 -0.044 0.000 0.306 81 I C -2.523 173.617 176.117 0.039 0.000 1.110 81 I CA -2.177 59.146 61.300 0.039 0.000 1.019 81 I CB 2.359 40.384 38.000 0.042 0.000 1.227 81 I HN 0.464 nan 8.210 nan 0.000 0.434 82 P HA 0.205 nan 4.420 nan 0.000 0.275 82 P C 0.359 177.665 177.300 0.010 0.000 1.228 82 P CA -0.471 62.638 63.100 0.016 0.000 0.786 82 P CB 1.037 32.741 31.700 0.005 0.000 0.927 83 M N 1.452 121.053 119.600 0.001 0.000 2.346 83 M HA -0.122 4.332 4.480 -0.044 0.000 0.263 83 M C 1.943 178.215 176.300 -0.046 0.000 1.064 83 M CA 1.505 56.789 55.300 -0.027 0.000 1.083 83 M CB -1.749 30.831 32.600 -0.032 0.000 1.399 83 M HN 0.550 nan 8.290 nan 0.000 0.435 84 A N 0.012 122.813 122.820 -0.032 0.000 1.933 84 A HA -0.012 4.281 4.320 -0.044 0.000 0.218 84 A C 2.378 179.938 177.584 -0.041 0.000 1.175 84 A CA 1.934 53.947 52.037 -0.040 0.000 0.628 84 A CB -0.679 18.304 19.000 -0.029 0.000 0.814 84 A HN 0.484 nan 8.150 nan 0.000 0.444 85 A N -0.750 122.056 122.820 -0.023 0.000 1.970 85 A HA 0.151 4.445 4.320 -0.044 0.000 0.216 85 A C 2.151 179.732 177.584 -0.004 0.000 1.170 85 A CA 1.408 53.437 52.037 -0.012 0.000 0.645 85 A CB -0.595 18.407 19.000 0.002 0.000 0.816 85 A HN 0.334 nan 8.150 nan 0.000 0.447 86 V N 0.316 120.222 119.914 -0.013 0.000 2.307 86 V HA -0.253 3.841 4.120 -0.044 0.000 0.245 86 V C 2.383 178.418 176.094 -0.098 0.000 1.045 86 V CA 2.248 64.537 62.300 -0.018 0.000 1.024 86 V CB -0.716 31.046 31.823 -0.102 0.000 0.651 86 V HN 0.521 nan 8.190 nan 0.000 0.449 87 K N -0.374 119.942 120.400 -0.139 0.000 2.032 87 K HA -0.239 4.054 4.320 -0.044 0.000 0.209 87 K C 2.377 178.912 176.600 -0.107 0.000 1.048 87 K CA 1.541 57.739 56.287 -0.150 0.000 0.927 87 K CB -0.276 32.151 32.500 -0.121 0.000 0.712 87 K HN 0.346 nan 8.250 nan 0.000 0.441 88 Q N 0.337 120.087 119.800 -0.084 0.000 2.084 88 Q HA -0.132 4.181 4.340 -0.044 0.000 0.202 88 Q C 2.144 178.131 176.000 -0.021 0.000 0.978 88 Q CA 1.721 57.475 55.803 -0.082 0.000 0.844 88 Q CB -0.122 28.579 28.738 -0.061 0.000 0.898 88 Q HN 0.347 nan 8.270 nan 0.000 0.426 89 A N 0.467 123.307 122.820 0.033 0.000 1.933 89 A HA -0.167 4.127 4.320 -0.044 0.000 0.218 89 A C 2.030 179.756 177.584 0.236 0.000 1.175 89 A CA 1.156 53.255 52.037 0.104 0.000 0.628 89 A CB -0.550 18.506 19.000 0.093 0.000 0.814 89 A HN 0.369 nan 8.150 nan 0.000 0.444 90 L N -0.259 121.086 121.223 0.203 0.000 2.109 90 L HA -0.044 4.269 4.340 -0.044 0.000 0.207 90 L C 2.442 179.458 176.870 0.244 0.000 1.086 90 L CA 1.629 56.545 54.840 0.127 0.000 0.760 90 L CB -0.536 41.334 42.059 -0.316 0.000 0.910 90 L HN 0.324 nan 8.230 nan 0.000 0.437 91 R N -0.445 120.134 120.500 0.132 0.000 2.073 91 R HA -0.166 4.148 4.340 -0.044 0.000 0.234 91 R C 2.124 178.525 176.300 0.170 0.000 1.134 91 R CA 1.812 57.942 56.100 0.050 0.000 0.952 91 R CB -0.371 29.634 30.300 -0.492 0.000 0.850 91 R HN 0.501 nan 8.270 nan 0.000 0.433 92 E N 0.390 120.663 120.200 0.122 0.000 2.077 92 E HA -0.158 4.166 4.350 -0.044 0.000 0.193 92 E C 2.043 178.790 176.600 0.246 0.000 0.989 92 E CA 1.139 57.633 56.400 0.157 0.000 0.800 92 E CB -0.088 29.674 29.700 0.102 0.000 0.746 92 E HN 0.357 nan 8.360 nan 0.000 0.452 93 A N 1.084 124.089 122.820 0.309 0.000 1.930 93 A HA -0.082 4.211 4.320 -0.044 0.000 0.217 93 A C 2.412 180.259 177.584 0.437 0.000 1.175 93 A CA 1.621 53.900 52.037 0.403 0.000 0.627 93 A CB -1.065 18.234 19.000 0.497 0.000 0.815 93 A HN 0.361 nan 8.150 nan 0.000 0.443 94 G N -0.225 108.848 108.800 0.455 0.000 2.418 94 G HA2 -0.232 3.702 3.960 -0.044 0.000 0.217 94 G HA3 -0.232 3.702 3.960 -0.044 0.000 0.217 94 G C 1.149 176.307 174.900 0.430 0.000 1.158 94 G CA 1.225 46.649 45.100 0.540 0.000 0.771 94 G HN 0.445 nan 8.290 nan 0.000 0.545 95 D N 0.117 120.721 120.400 0.341 0.000 2.117 95 D HA -0.071 4.543 4.640 -0.044 0.000 0.198 95 D C 2.218 178.648 176.300 0.217 0.000 0.982 95 D CA 0.953 55.095 54.000 0.237 0.000 0.828 95 D CB -0.232 40.695 40.800 0.213 0.000 0.967 95 D HN 0.495 nan 8.370 nan 0.000 0.464 96 E N -0.681 119.667 120.200 0.246 0.000 2.106 96 E HA -0.161 4.162 4.350 -0.044 0.000 0.192 96 E C 1.941 178.678 176.600 0.228 0.000 0.984 96 E CA 0.394 56.913 56.400 0.198 0.000 0.806 96 E CB -0.124 29.698 29.700 0.204 0.000 0.750 96 E HN 0.195 nan 8.360 nan 0.000 0.458 97 F N 1.688 121.773 119.950 0.225 0.000 2.134 97 F HA -0.146 4.351 4.527 -0.051 0.000 0.299 97 F C 2.243 178.210 175.800 0.278 0.000 1.097 97 F CA 1.891 60.083 58.000 0.319 0.000 1.264 97 F CB -0.024 39.212 39.000 0.393 0.000 1.001 97 F HN 0.017 nan 8.300 nan 0.000 0.479 98 E N 0.241 120.665 120.200 0.373 0.000 2.072 98 E HA -0.184 4.140 4.350 -0.044 0.000 0.191 98 E C 2.314 178.959 176.600 0.074 0.000 0.985 98 E CA 1.212 57.720 56.400 0.181 0.000 0.801 98 E CB -0.248 29.508 29.700 0.093 0.000 0.750 98 E HN 0.486 nan 8.360 nan 0.000 0.452 99 L N 0.234 121.485 121.223 0.047 0.000 2.083 99 L HA -0.166 4.148 4.340 -0.044 0.000 0.209 99 L C 2.808 179.626 176.870 -0.087 0.000 1.083 99 L CA 1.253 56.090 54.840 -0.006 0.000 0.752 99 L CB -0.242 41.818 42.059 0.002 0.000 0.899 99 L HN 0.093 nan 8.230 nan 0.000 0.433 100 R N -0.810 119.564 120.500 -0.210 0.000 2.127 100 R HA -0.106 4.208 4.340 -0.044 0.000 0.217 100 R C 0.593 176.536 176.300 -0.595 0.000 1.074 100 R CA 1.122 56.920 56.100 -0.504 0.000 0.991 100 R CB 0.213 30.020 30.300 -0.822 0.000 0.895 100 R HN 0.280 nan 8.270 nan 0.000 0.450 101 Y N 0.381 120.626 120.300 -0.091 0.000 2.721 101 Y HA 0.267 4.794 4.550 -0.039 0.000 0.251 101 Y C 0.968 176.974 175.900 0.176 0.000 1.136 101 Y CA -0.797 57.278 58.100 -0.042 0.000 1.142 101 Y CB 0.338 38.661 38.460 -0.229 0.000 1.212 101 Y HN -0.033 nan 8.280 nan 0.000 0.565 102 R N 0.503 121.168 120.500 0.275 0.000 2.249 102 R HA -0.105 4.209 4.340 -0.044 0.000 0.230 102 R C 0.956 177.465 176.300 0.349 0.000 1.121 102 R CA 1.095 57.401 56.100 0.343 0.000 0.997 102 R CB -0.097 30.295 30.300 0.153 0.000 0.867 102 R HN 0.157 nan 8.270 nan 0.000 0.465 103 R N 0.950 121.585 120.500 0.225 0.000 2.189 103 R HA 0.059 4.373 4.340 -0.044 0.000 0.223 103 R C 2.060 178.437 176.300 0.129 0.000 1.092 103 R CA 1.254 57.444 56.100 0.150 0.000 0.989 103 R CB -0.776 29.581 30.300 0.094 0.000 0.876 103 R HN 0.430 nan 8.270 nan 0.000 0.457 104 A N -0.300 122.598 122.820 0.130 0.000 2.119 104 A HA -0.016 4.277 4.320 -0.044 0.000 0.217 104 A C 1.056 178.497 177.584 -0.239 0.000 1.153 104 A CA 0.665 52.637 52.037 -0.108 0.000 0.692 104 A CB -0.300 18.538 19.000 -0.271 0.000 0.799 104 A HN 0.196 nan 8.150 nan 0.000 0.458 105 F N 0.588 120.613 119.950 0.125 0.000 2.653 105 F HA 0.147 4.654 4.527 -0.033 0.000 0.304 105 F C 1.208 177.059 175.800 0.086 0.000 1.092 105 F CA -0.084 57.998 58.000 0.136 0.000 1.279 105 F CB -0.049 39.052 39.000 0.168 0.000 1.044 105 F HN 0.108 nan 8.300 nan 0.000 0.564 106 S N 0.276 116.093 115.700 0.195 0.000 2.515 106 S HA 0.019 4.462 4.470 -0.044 0.000 0.285 106 S C 0.427 175.074 174.600 0.078 0.000 1.265 106 S CA -0.530 57.743 58.200 0.122 0.000 1.079 106 S CB 0.353 63.604 63.200 0.084 0.000 0.877 106 S HN 0.367 nan 8.310 nan 0.000 0.493 107 D N 1.556 121.996 120.400 0.066 0.000 2.697 107 D HA -0.156 4.458 4.640 -0.044 0.000 0.235 107 D C 0.551 176.865 176.300 0.024 0.000 1.167 107 D CA 0.548 54.568 54.000 0.032 0.000 0.656 107 D CB -1.309 39.497 40.800 0.010 0.000 1.025 107 D HN 0.720 nan 8.370 nan 0.000 0.419 108 L N -0.311 120.948 121.223 0.060 0.000 2.083 108 L HA -0.190 4.124 4.340 -0.044 0.000 0.209 108 L C 2.733 179.619 176.870 0.027 0.000 1.083 108 L CA 1.769 56.651 54.840 0.070 0.000 0.752 108 L CB -0.760 41.382 42.059 0.139 0.000 0.899 108 L HN 0.356 nan 8.230 nan 0.000 0.433 109 T N -3.919 110.640 114.554 0.009 0.000 2.759 109 T HA -0.220 4.103 4.350 -0.044 0.000 0.269 109 T C 2.039 176.706 174.700 -0.056 0.000 1.042 109 T CA 1.547 63.642 62.100 -0.008 0.000 1.140 109 T CB -0.383 68.479 68.868 -0.011 0.000 0.864 109 T HN 0.302 nan 8.240 nan 0.000 0.455 110 S N 1.050 116.699 115.700 -0.085 0.000 2.362 110 S HA -0.109 4.335 4.470 -0.044 0.000 0.221 110 S C 2.319 176.701 174.600 -0.362 0.000 1.032 110 S CA 0.813 58.905 58.200 -0.180 0.000 0.973 110 S CB -0.477 62.659 63.200 -0.107 0.000 0.849 110 S HN 0.632 nan 8.310 nan 0.000 0.465 111 Q N -0.111 119.567 119.800 -0.204 0.000 2.061 111 Q HA -0.075 4.238 4.340 -0.044 0.000 0.204 111 Q C 1.540 177.423 176.000 -0.194 0.000 0.984 111 Q CA 1.269 56.962 55.803 -0.183 0.000 0.846 111 Q CB -0.237 28.462 28.738 -0.065 0.000 0.902 111 Q HN 0.403 nan 8.270 nan 0.000 0.421 112 L N -0.266 120.896 121.223 -0.101 0.000 2.591 112 L HA 0.039 4.353 4.340 -0.044 0.000 0.228 112 L C -0.131 176.781 176.870 0.070 0.000 1.133 112 L CA 0.683 55.532 54.840 0.015 0.000 0.880 112 L CB -0.763 41.347 42.059 0.084 0.000 1.033 112 L HN 0.303 nan 8.230 nan 0.000 0.450 113 H N -0.626 118.468 119.070 0.041 0.000 2.692 113 H HA -0.164 4.358 4.556 -0.057 0.000 0.316 113 H C 0.448 175.803 175.328 0.045 0.000 1.176 113 H CA 0.138 56.207 56.048 0.035 0.000 1.142 113 H CB -1.124 28.654 29.762 0.026 0.000 1.475 113 H HN 0.059 nan 8.280 nan 0.000 0.423 114 I N 1.981 122.606 120.570 0.093 0.000 2.598 114 I HA 0.027 4.171 4.170 -0.044 0.000 0.284 114 I C 1.496 177.666 176.117 0.087 0.000 1.140 114 I CA 0.986 62.343 61.300 0.096 0.000 1.420 114 I CB 0.706 38.748 38.000 0.071 0.000 1.387 114 I HN 0.388 nan 8.210 nan 0.000 0.553 115 T N 3.571 118.183 114.554 0.098 0.000 2.883 115 T HA 0.432 4.756 4.350 -0.044 0.000 0.301 115 T C -2.309 172.450 174.700 0.099 0.000 1.158 115 T CA -1.577 60.572 62.100 0.081 0.000 1.007 115 T CB 2.188 71.101 68.868 0.075 0.000 1.186 115 T HN 0.149 nan 8.240 nan 0.000 0.499 116 P HA 0.026 nan 4.420 nan 0.000 0.216 116 P C 1.678 179.058 177.300 0.133 0.000 1.150 116 P CA 1.451 64.615 63.100 0.108 0.000 0.843 116 P CB -0.288 31.453 31.700 0.069 0.000 0.787 117 G N -1.563 107.296 108.800 0.098 0.000 2.650 117 G HA2 -0.114 3.820 3.960 -0.044 0.000 0.214 117 G HA3 -0.114 3.820 3.960 -0.044 0.000 0.214 117 G C 1.107 176.065 174.900 0.096 0.000 1.136 117 G CA 1.282 46.436 45.100 0.090 0.000 0.789 117 G HN 0.396 nan 8.290 nan 0.000 0.536 118 T N -3.706 110.912 114.554 0.107 0.000 3.043 118 T HA 0.545 4.869 4.350 -0.044 0.000 0.272 118 T C 2.254 177.025 174.700 0.119 0.000 0.990 118 T CA 1.005 63.164 62.100 0.097 0.000 0.897 118 T CB 0.597 69.516 68.868 0.085 0.000 1.111 118 T HN 0.159 nan 8.240 nan 0.000 0.529 119 A N 1.394 124.321 122.820 0.178 0.000 1.865 119 A HA -0.059 4.234 4.320 -0.044 0.000 0.217 119 A C 1.987 179.664 177.584 0.155 0.000 1.191 119 A CA 1.739 53.930 52.037 0.257 0.000 0.623 119 A CB -1.325 17.926 19.000 0.418 0.000 0.826 119 A HN 0.561 nan 8.150 nan 0.000 0.444 120 Y N 0.362 120.497 120.300 -0.275 0.000 2.097 120 Y HA -0.309 4.231 4.550 -0.016 0.000 0.282 120 Y C 2.635 178.342 175.900 -0.321 0.000 1.152 120 Y CA 2.512 60.072 58.100 -0.900 0.000 1.136 120 Y CB -0.703 37.193 38.460 -0.938 0.000 0.975 120 Y HN 0.521 nan 8.280 nan 0.000 0.498 121 Q N -0.525 119.150 119.800 -0.208 0.000 2.061 121 Q HA -0.208 4.106 4.340 -0.044 0.000 0.204 121 Q C 2.327 178.239 176.000 -0.147 0.000 0.984 121 Q CA 2.365 58.047 55.803 -0.202 0.000 0.846 121 Q CB -0.269 28.443 28.738 -0.044 0.000 0.902 121 Q HN 0.515 nan 8.270 nan 0.000 0.421 122 S N 0.168 115.852 115.700 -0.027 0.000 2.356 122 S HA -0.142 4.302 4.470 -0.044 0.000 0.223 122 S C 1.403 176.045 174.600 0.070 0.000 1.032 122 S CA 1.194 59.416 58.200 0.036 0.000 1.005 122 S CB -0.505 62.764 63.200 0.115 0.000 0.867 122 S HN 0.514 nan 8.310 nan 0.000 0.449 123 F N 2.857 122.804 119.950 -0.005 0.000 2.069 123 F HA -0.160 4.347 4.527 -0.032 0.000 0.298 123 F C 2.373 178.140 175.800 -0.054 0.000 1.113 123 F CA 1.623 59.694 58.000 0.117 0.000 1.214 123 F CB -0.303 38.799 39.000 0.170 0.000 0.978 123 F HN 0.054 nan 8.300 nan 0.000 0.474 124 E N 0.442 120.513 120.200 -0.214 0.000 2.085 124 E HA -0.254 4.070 4.350 -0.044 0.000 0.194 124 E C 2.196 178.604 176.600 -0.320 0.000 0.994 124 E CA 1.640 57.835 56.400 -0.342 0.000 0.801 124 E CB -0.607 28.802 29.700 -0.486 0.000 0.743 124 E HN 0.659 nan 8.360 nan 0.000 0.453 125 Q N 0.149 119.795 119.800 -0.256 0.000 2.119 125 Q HA -0.090 4.224 4.340 -0.044 0.000 0.201 125 Q C 2.400 178.231 176.000 -0.281 0.000 0.972 125 Q CA 1.142 56.814 55.803 -0.218 0.000 0.847 125 Q CB 0.000 28.647 28.738 -0.153 0.000 0.903 125 Q HN 0.104 nan 8.270 nan 0.000 0.433 126 V N 0.206 119.912 119.914 -0.347 0.000 2.261 126 V HA -0.230 3.864 4.120 -0.044 0.000 0.246 126 V C 2.227 177.966 176.094 -0.592 0.000 1.047 126 V CA 1.527 63.523 62.300 -0.507 0.000 1.015 126 V CB -0.439 30.931 31.823 -0.755 0.000 0.642 126 V HN 0.181 nan 8.190 nan 0.000 0.446 127 V N 0.442 119.962 119.914 -0.656 0.000 2.427 127 V HA -0.268 3.826 4.120 -0.044 0.000 0.248 127 V C 2.055 177.894 176.094 -0.425 0.000 1.051 127 V CA 2.344 64.270 62.300 -0.624 0.000 1.048 127 V CB -1.098 30.225 31.823 -0.834 0.000 0.666 127 V HN 0.618 nan 8.190 nan 0.000 0.456 128 N N -0.031 118.476 118.700 -0.323 0.000 2.166 128 N HA -0.224 4.490 4.740 -0.044 0.000 0.186 128 N C 1.919 177.337 175.510 -0.152 0.000 1.019 128 N CA 1.241 54.204 53.050 -0.145 0.000 0.856 128 N CB -0.067 38.340 38.487 -0.132 0.000 0.993 128 N HN 0.488 nan 8.380 nan 0.000 0.426 129 E N 1.134 121.197 120.200 -0.229 0.000 2.158 129 E HA -0.089 4.235 4.350 -0.044 0.000 0.191 129 E C 1.787 178.221 176.600 -0.278 0.000 0.982 129 E CA 0.384 56.654 56.400 -0.217 0.000 0.823 129 E CB -0.176 29.392 29.700 -0.220 0.000 0.766 129 E HN 0.235 nan 8.360 nan 0.000 0.468 130 L N -0.396 120.575 121.223 -0.420 0.000 2.042 130 L HA -0.048 4.265 4.340 -0.044 0.000 0.210 130 L C 1.280 177.774 176.870 -0.626 0.000 1.076 130 L CA 1.759 56.239 54.840 -0.600 0.000 0.749 130 L CB -0.405 41.126 42.059 -0.879 0.000 0.893 130 L HN 0.137 nan 8.230 nan 0.000 0.432 131 F N -0.862 118.964 119.950 -0.208 0.000 2.641 131 F HA 0.286 4.791 4.527 -0.037 0.000 0.302 131 F C 2.201 177.910 175.800 -0.151 0.000 1.098 131 F CA 0.064 57.954 58.000 -0.183 0.000 1.318 131 F CB -0.585 38.327 39.000 -0.147 0.000 1.035 131 F HN 0.051 nan 8.300 nan 0.000 0.551 132 R N 1.381 121.864 120.500 -0.030 0.000 2.096 132 R HA -0.194 4.120 4.340 -0.044 0.000 0.240 132 R C 1.200 177.479 176.300 -0.035 0.000 1.139 132 R CA 2.296 58.372 56.100 -0.040 0.000 0.952 132 R CB -0.365 29.890 30.300 -0.075 0.000 0.854 132 R HN 0.292 nan 8.270 nan 0.000 0.436 133 D N -0.906 119.466 120.400 -0.048 0.000 2.491 133 D HA 0.208 4.821 4.640 -0.044 0.000 0.228 133 D C 0.020 176.299 176.300 -0.035 0.000 1.183 133 D CA 0.455 54.431 54.000 -0.040 0.000 0.827 133 D CB 0.542 41.315 40.800 -0.045 0.000 0.989 133 D HN 0.427 nan 8.370 nan 0.000 0.494 134 G N -1.212 107.568 108.800 -0.033 0.000 2.339 134 G HA2 0.285 4.219 3.960 -0.044 0.000 0.381 134 G HA3 0.285 4.219 3.960 -0.044 0.000 0.381 134 G C -1.829 173.010 174.900 -0.102 0.000 1.400 134 G CA -0.527 44.535 45.100 -0.064 0.000 1.002 134 G HN 0.198 nan 8.290 nan 0.000 0.633 135 V N 1.117 120.829 119.914 -0.337 0.000 2.823 135 V HA 0.907 5.001 4.120 -0.044 0.000 0.312 135 V C -0.189 175.352 176.094 -0.921 0.000 1.072 135 V CA -0.344 61.537 62.300 -0.698 0.000 0.937 135 V CB 2.059 33.014 31.823 -1.447 0.000 1.013 135 V HN 1.582 nan 8.190 nan 0.000 0.430 136 N N 0.632 118.859 118.700 -0.789 0.000 2.823 136 N HA 0.302 5.016 4.740 -0.044 0.000 0.251 136 N C -0.246 175.071 175.510 -0.322 0.000 1.392 136 N CA -0.985 51.771 53.050 -0.490 0.000 0.864 136 N CB 0.697 39.180 38.487 -0.006 0.000 1.481 136 N HN 0.458 nan 8.380 nan 0.000 0.508 137 W N -0.230 121.190 121.300 0.201 0.000 2.342 137 W HA 0.063 4.697 4.660 -0.045 0.000 0.297 137 W C 2.207 178.831 176.519 0.175 0.000 1.213 137 W CA 1.059 58.537 57.345 0.221 0.000 1.251 137 W CB -0.227 29.476 29.460 0.406 0.000 1.136 137 W HN 0.821 nan 8.180 nan 0.000 0.526 138 G N 0.440 109.536 108.800 0.493 0.000 2.418 138 G HA2 -0.231 3.703 3.960 -0.044 0.000 0.217 138 G HA3 -0.231 3.703 3.960 -0.044 0.000 0.217 138 G C 1.491 176.538 174.900 0.245 0.000 1.158 138 G CA 0.766 46.123 45.100 0.428 0.000 0.771 138 G HN 0.203 nan 8.290 nan 0.000 0.545 139 R N -0.204 120.384 120.500 0.147 0.000 2.115 139 R HA 0.134 4.448 4.340 -0.044 0.000 0.230 139 R C 2.483 178.880 176.300 0.163 0.000 1.111 139 R CA 0.696 56.814 56.100 0.029 0.000 0.976 139 R CB -0.296 29.947 30.300 -0.096 0.000 0.870 139 R HN 0.375 nan 8.270 nan 0.000 0.445 140 I N 0.292 121.022 120.570 0.266 0.000 2.315 140 I HA -0.219 3.925 4.170 -0.044 0.000 0.248 140 I C 2.092 178.477 176.117 0.448 0.000 1.117 140 I CA 1.005 62.540 61.300 0.392 0.000 1.404 140 I CB -0.117 38.050 38.000 0.278 0.000 1.071 140 I HN -0.023 nan 8.210 nan 0.000 0.419 141 V N 1.082 121.143 119.914 0.244 0.000 2.427 141 V HA -0.250 3.843 4.120 -0.044 0.000 0.248 141 V C 2.718 178.697 176.094 -0.192 0.000 1.051 141 V CA 1.862 64.202 62.300 0.067 0.000 1.048 141 V CB -0.901 30.957 31.823 0.059 0.000 0.666 141 V HN 0.472 nan 8.190 nan 0.000 0.456 142 A N -0.209 122.444 122.820 -0.278 0.000 1.933 142 A HA -0.232 4.062 4.320 -0.044 0.000 0.218 142 A C 2.102 179.722 177.584 0.060 0.000 1.175 142 A CA 1.957 53.794 52.037 -0.333 0.000 0.628 142 A CB -0.687 18.263 19.000 -0.084 0.000 0.814 142 A HN 0.570 nan 8.150 nan 0.000 0.444 143 F N -0.434 119.502 119.950 -0.023 0.000 2.102 143 F HA -0.148 4.347 4.527 -0.054 0.000 0.298 143 F C 1.858 177.693 175.800 0.059 0.000 1.105 143 F CA 1.745 59.767 58.000 0.035 0.000 1.239 143 F CB -0.434 38.637 39.000 0.118 0.000 0.991 143 F HN 0.187 nan 8.300 nan 0.000 0.474 144 F N 0.658 120.545 119.950 -0.104 0.000 2.134 144 F HA -0.173 4.332 4.527 -0.036 0.000 0.299 144 F C 2.742 178.403 175.800 -0.232 0.000 1.097 144 F CA 1.826 59.559 58.000 -0.446 0.000 1.264 144 F CB -1.068 37.411 39.000 -0.869 0.000 1.001 144 F HN -0.069 nan 8.300 nan 0.000 0.479 145 S N -0.110 115.650 115.700 0.100 0.000 2.368 145 S HA -0.215 4.228 4.470 -0.044 0.000 0.225 145 S C 1.863 176.628 174.600 0.274 0.000 1.030 145 S CA 1.275 59.601 58.200 0.210 0.000 0.999 145 S CB -0.733 62.508 63.200 0.067 0.000 0.844 145 S HN 0.402 nan 8.310 nan 0.000 0.459 146 F N 2.617 122.746 119.950 0.299 0.000 2.102 146 F HA -0.006 4.475 4.527 -0.076 0.000 0.298 146 F C 2.266 178.166 175.800 0.166 0.000 1.105 146 F CA 1.380 59.590 58.000 0.350 0.000 1.239 146 F CB -1.088 37.998 39.000 0.143 0.000 0.991 146 F HN 0.197 nan 8.300 nan 0.000 0.474 147 G N -0.383 108.340 108.800 -0.128 0.000 2.422 147 G HA2 -0.187 3.746 3.960 -0.044 0.000 0.218 147 G HA3 -0.187 3.746 3.960 -0.044 0.000 0.218 147 G C 1.923 176.734 174.900 -0.147 0.000 1.146 147 G CA 0.687 45.654 45.100 -0.223 0.000 0.769 147 G HN 0.653 nan 8.290 nan 0.000 0.547 148 G N 1.070 109.894 108.800 0.040 0.000 2.421 148 G HA2 0.055 3.989 3.960 -0.044 0.000 0.216 148 G HA3 0.055 3.989 3.960 -0.044 0.000 0.216 148 G C 2.057 176.915 174.900 -0.070 0.000 1.171 148 G CA 1.518 46.650 45.100 0.054 0.000 0.775 148 G HN 0.626 nan 8.290 nan 0.000 0.543 149 A N 0.279 123.068 122.820 -0.051 0.000 1.902 149 A HA 0.083 4.376 4.320 -0.044 0.000 0.217 149 A C 2.348 179.882 177.584 -0.083 0.000 1.181 149 A CA 1.596 53.614 52.037 -0.032 0.000 0.623 149 A CB -0.434 18.651 19.000 0.141 0.000 0.818 149 A HN 0.385 nan 8.150 nan 0.000 0.443 150 L N -0.412 120.688 121.223 -0.205 0.000 2.083 150 L HA -0.161 4.153 4.340 -0.044 0.000 0.209 150 L C 2.512 179.258 176.870 -0.206 0.000 1.083 150 L CA 1.901 56.596 54.840 -0.241 0.000 0.752 150 L CB -0.764 41.042 42.059 -0.422 0.000 0.899 150 L HN 0.484 nan 8.230 nan 0.000 0.433 151 C N -2.062 117.094 119.300 -0.241 0.000 2.462 151 C HA -0.124 4.310 4.460 -0.044 0.000 0.278 151 C C 2.717 177.547 174.990 -0.268 0.000 1.253 151 C CA 0.929 59.770 59.018 -0.294 0.000 1.713 151 C CB -0.714 26.814 27.740 -0.352 0.000 2.049 151 C HN 0.448 nan 8.230 nan 0.000 0.477 152 V N 0.898 120.689 119.914 -0.205 0.000 2.343 152 V HA -0.218 3.875 4.120 -0.044 0.000 0.247 152 V C 2.295 178.304 176.094 -0.141 0.000 1.051 152 V CA 2.054 64.253 62.300 -0.169 0.000 1.036 152 V CB -0.760 31.008 31.823 -0.092 0.000 0.654 152 V HN 0.620 nan 8.190 nan 0.000 0.451 153 E N -0.089 120.052 120.200 -0.100 0.000 2.204 153 E HA -0.133 4.190 4.350 -0.044 0.000 0.194 153 E C 2.363 178.909 176.600 -0.090 0.000 0.989 153 E CA 1.295 57.657 56.400 -0.064 0.000 0.824 153 E CB -0.158 29.527 29.700 -0.025 0.000 0.756 153 E HN 0.514 nan 8.360 nan 0.000 0.477 154 S N 0.498 116.119 115.700 -0.131 0.000 2.371 154 S HA -0.097 4.346 4.470 -0.044 0.000 0.224 154 S C 2.203 176.702 174.600 -0.168 0.000 1.029 154 S CA 0.668 58.788 58.200 -0.133 0.000 0.978 154 S CB -0.022 63.084 63.200 -0.158 0.000 0.833 154 S HN 0.062 nan 8.310 nan 0.000 0.466 155 V N 2.138 121.897 119.914 -0.257 0.000 2.407 155 V HA -0.180 3.914 4.120 -0.044 0.000 0.248 155 V C 2.171 178.110 176.094 -0.258 0.000 1.055 155 V CA 1.978 64.067 62.300 -0.353 0.000 1.049 155 V CB -0.705 30.720 31.823 -0.664 0.000 0.662 155 V HN 0.451 nan 8.190 nan 0.000 0.455 156 D N 0.105 120.403 120.400 -0.170 0.000 2.218 156 D HA -0.153 4.460 4.640 -0.044 0.000 0.204 156 D C 1.706 177.991 176.300 -0.025 0.000 0.976 156 D CA 0.939 54.915 54.000 -0.039 0.000 0.853 156 D CB 0.076 40.874 40.800 -0.002 0.000 0.939 156 D HN 0.242 nan 8.370 nan 0.000 0.481 157 K N 0.521 120.892 120.400 -0.049 0.000 2.437 157 K HA 0.139 4.433 4.320 -0.044 0.000 0.205 157 K C -0.123 176.458 176.600 -0.032 0.000 1.026 157 K CA -0.120 56.151 56.287 -0.027 0.000 1.153 157 K CB 0.340 32.827 32.500 -0.022 0.000 0.863 157 K HN 0.239 nan 8.250 nan 0.000 0.502 158 E N 0.443 120.613 120.200 -0.050 0.000 2.513 158 E HA -0.190 4.134 4.350 -0.044 0.000 0.257 158 E C -0.386 176.183 176.600 -0.052 0.000 1.098 158 E CA 0.477 56.849 56.400 -0.047 0.000 0.752 158 E CB -1.267 28.422 29.700 -0.018 0.000 1.324 158 E HN 0.310 nan 8.360 nan 0.000 0.403 159 M N 0.629 120.184 119.600 -0.076 0.000 3.043 159 M HA 0.044 4.497 4.480 -0.044 0.000 0.309 159 M C 1.557 177.787 176.300 -0.116 0.000 1.202 159 M CA -0.240 55.017 55.300 -0.071 0.000 0.869 159 M CB 0.633 33.201 32.600 -0.053 0.000 1.327 159 M HN 0.065 nan 8.290 nan 0.000 0.524 160 Q N 0.460 120.183 119.800 -0.128 0.000 2.297 160 Q HA -0.103 4.211 4.340 -0.044 0.000 0.208 160 Q C 1.630 177.538 176.000 -0.152 0.000 0.981 160 Q CA 1.881 57.583 55.803 -0.169 0.000 0.876 160 Q CB -1.322 27.334 28.738 -0.137 0.000 0.921 160 Q HN 0.628 nan 8.270 nan 0.000 0.446 161 V N -1.515 118.338 119.914 -0.102 0.000 2.688 161 V HA -0.178 3.916 4.120 -0.044 0.000 0.256 161 V C 2.277 178.283 176.094 -0.146 0.000 1.084 161 V CA 1.280 63.527 62.300 -0.088 0.000 1.103 161 V CB -0.984 30.811 31.823 -0.047 0.000 0.688 161 V HN 0.217 nan 8.190 nan 0.000 0.480 162 L N -0.387 120.726 121.223 -0.183 0.000 2.376 162 L HA -0.019 4.295 4.340 -0.044 0.000 0.219 162 L C 2.533 179.153 176.870 -0.416 0.000 1.133 162 L CA 0.562 55.240 54.840 -0.270 0.000 0.816 162 L CB -0.369 41.575 42.059 -0.192 0.000 0.933 162 L HN 0.251 nan 8.230 nan 0.000 0.449 163 V N -0.844 118.822 119.914 -0.414 0.000 2.237 163 V HA -0.291 3.803 4.120 -0.044 0.000 0.245 163 V C 2.516 178.273 176.094 -0.561 0.000 1.046 163 V CA 2.184 64.121 62.300 -0.605 0.000 1.007 163 V CB -0.538 30.774 31.823 -0.851 0.000 0.638 163 V HN 0.384 nan 8.190 nan 0.000 0.445 164 S N -0.696 114.832 115.700 -0.287 0.000 2.399 164 S HA -0.167 4.277 4.470 -0.044 0.000 0.231 164 S C 2.074 176.498 174.600 -0.292 0.000 1.022 164 S CA 1.394 59.559 58.200 -0.059 0.000 0.983 164 S CB -0.291 62.965 63.200 0.093 0.000 0.803 164 S HN 0.526 nan 8.310 nan 0.000 0.480 165 R N 0.688 120.887 120.500 -0.501 0.000 2.066 165 R HA 0.073 4.387 4.340 -0.044 0.000 0.232 165 R C 2.212 177.561 176.300 -1.585 0.000 1.131 165 R CA 1.302 56.850 56.100 -0.920 0.000 0.955 165 R CB -0.515 29.264 30.300 -0.870 0.000 0.851 165 R HN 0.370 nan 8.270 nan 0.000 0.432 166 I N 0.936 120.715 120.570 -1.319 0.000 2.264 166 I HA -0.284 3.860 4.170 -0.044 0.000 0.248 166 I C 2.637 178.369 176.117 -0.641 0.000 1.111 166 I CA 1.237 61.894 61.300 -1.070 0.000 1.382 166 I CB -0.439 37.159 38.000 -0.670 0.000 1.060 166 I HN 0.222 nan 8.210 nan 0.000 0.418 167 A N 0.101 122.650 122.820 -0.451 0.000 1.908 167 A HA -0.216 4.078 4.320 -0.044 0.000 0.218 167 A C 2.496 180.030 177.584 -0.083 0.000 1.181 167 A CA 2.315 54.254 52.037 -0.163 0.000 0.627 167 A CB -0.745 18.273 19.000 0.030 0.000 0.818 167 A HN 0.392 nan 8.150 nan 0.000 0.445 168 S N -1.158 114.438 115.700 -0.174 0.000 2.368 168 S HA -0.155 4.288 4.470 -0.044 0.000 0.225 168 S C 1.641 176.330 174.600 0.149 0.000 1.030 168 S CA 1.234 59.419 58.200 -0.026 0.000 0.999 168 S CB -0.437 62.724 63.200 -0.065 0.000 0.844 168 S HN 0.801 nan 8.310 nan 0.000 0.459 169 W N 1.473 122.762 121.300 -0.018 0.000 2.402 169 W HA 0.144 4.775 4.660 -0.048 0.000 0.286 169 W C 2.153 178.799 176.519 0.212 0.000 1.221 169 W CA 0.173 57.550 57.345 0.055 0.000 1.257 169 W CB -1.249 28.066 29.460 -0.242 0.000 1.120 169 W HN 0.352 nan 8.180 nan 0.000 0.551 170 M N 0.017 119.787 119.600 0.283 0.000 2.123 170 M HA -0.086 4.368 4.480 -0.044 0.000 0.263 170 M C 2.452 179.044 176.300 0.487 0.000 1.069 170 M CA 1.962 57.540 55.300 0.464 0.000 1.133 170 M CB -0.734 31.922 32.600 0.093 0.000 1.356 170 M HN -0.079 nan 8.290 nan 0.000 0.415 171 A N 0.002 123.007 122.820 0.309 0.000 1.877 171 A HA -0.163 4.131 4.320 -0.044 0.000 0.216 171 A C 2.173 179.917 177.584 0.268 0.000 1.186 171 A CA 2.340 54.538 52.037 0.269 0.000 0.620 171 A CB -1.265 17.852 19.000 0.196 0.000 0.822 171 A HN 0.448 nan 8.150 nan 0.000 0.443 172 T N -1.698 113.029 114.554 0.289 0.000 2.720 172 T HA -0.190 4.134 4.350 -0.044 0.000 0.268 172 T C 1.785 176.634 174.700 0.247 0.000 1.037 172 T CA 1.774 64.024 62.100 0.250 0.000 1.144 172 T CB -0.419 68.630 68.868 0.302 0.000 0.864 172 T HN 0.556 nan 8.240 nan 0.000 0.444 173 Y N 1.010 121.501 120.300 0.318 0.000 2.242 173 Y HA -0.051 4.486 4.550 -0.022 0.000 0.291 173 Y C 2.042 177.984 175.900 0.070 0.000 1.137 173 Y CA 0.725 58.998 58.100 0.287 0.000 1.181 173 Y CB -0.262 38.450 38.460 0.419 0.000 0.989 173 Y HN 0.025 nan 8.280 nan 0.000 0.527 174 L N 0.739 122.078 121.223 0.193 0.000 1.976 174 L HA -0.264 4.049 4.340 -0.044 0.000 0.209 174 L C 1.980 178.835 176.870 -0.024 0.000 1.071 174 L CA 1.781 56.659 54.840 0.062 0.000 0.746 174 L CB -1.577 40.629 42.059 0.245 0.000 0.890 174 L HN 0.345 nan 8.230 nan 0.000 0.432 175 N N -0.048 118.667 118.700 0.026 0.000 2.166 175 N HA -0.151 4.563 4.740 -0.044 0.000 0.186 175 N C 1.305 176.731 175.510 -0.140 0.000 1.019 175 N CA 1.373 54.413 53.050 -0.017 0.000 0.856 175 N CB -0.149 38.356 38.487 0.030 0.000 0.993 175 N HN 0.396 nan 8.380 nan 0.000 0.426 176 D N -0.841 119.402 120.400 -0.262 0.000 2.327 176 D HA 0.011 4.625 4.640 -0.044 0.000 0.205 176 D C 1.125 176.945 176.300 -0.799 0.000 0.989 176 D CA 0.818 54.517 54.000 -0.501 0.000 0.873 176 D CB 0.075 40.524 40.800 -0.586 0.000 0.955 176 D HN 0.423 nan 8.370 nan 0.000 0.515 177 H N -1.181 117.606 119.070 -0.471 0.000 3.440 177 H HA 0.216 4.749 4.556 -0.039 0.000 0.259 177 H C 1.218 176.207 175.328 -0.565 0.000 1.120 177 H CA -0.068 55.615 56.048 -0.608 0.000 1.191 177 H CB 1.251 30.358 29.762 -1.092 0.000 1.537 177 H HN -0.006 nan 8.280 nan 0.000 0.547 178 L N 0.657 121.631 121.223 -0.415 0.000 2.577 178 L HA 0.107 4.421 4.340 -0.044 0.000 0.225 178 L C 2.372 179.142 176.870 -0.167 0.000 1.053 178 L CA 0.805 55.427 54.840 -0.365 0.000 0.866 178 L CB 0.094 41.892 42.059 -0.436 0.000 1.132 178 L HN -0.010 nan 8.230 nan 0.000 0.486 179 E N 0.716 120.843 120.200 -0.123 0.000 2.070 179 E HA -0.191 4.133 4.350 -0.044 0.000 0.197 179 E C -0.731 175.831 176.600 -0.063 0.000 1.004 179 E CA 1.925 58.291 56.400 -0.058 0.000 0.805 179 E CB -1.112 28.569 29.700 -0.032 0.000 0.744 179 E HN 0.230 nan 8.360 nan 0.000 0.451 180 P HA -0.133 nan 4.420 nan 0.000 0.216 180 P C 0.848 178.116 177.300 -0.053 0.000 1.153 180 P CA 1.647 64.711 63.100 -0.059 0.000 0.858 180 P CB -0.288 31.379 31.700 -0.055 0.000 0.789 181 W N 0.059 121.221 121.300 -0.230 0.000 2.407 181 W HA -0.081 4.558 4.660 -0.035 0.000 0.305 181 W C 2.003 178.333 176.519 -0.315 0.000 1.196 181 W CA 1.103 58.287 57.345 -0.268 0.000 1.311 181 W CB -0.720 28.537 29.460 -0.338 0.000 1.135 181 W HN -0.230 nan 8.180 nan 0.000 0.514 182 I N 0.575 121.097 120.570 -0.081 0.000 2.118 182 I HA -0.388 3.756 4.170 -0.044 0.000 0.241 182 I C 2.444 178.380 176.117 -0.301 0.000 1.070 182 I CA 1.819 62.945 61.300 -0.289 0.000 1.327 182 I CB -0.803 37.053 38.000 -0.241 0.000 1.034 182 I HN 0.052 nan 8.210 nan 0.000 0.405 183 Q N 0.607 120.292 119.800 -0.192 0.000 2.124 183 Q HA -0.239 4.074 4.340 -0.044 0.000 0.202 183 Q C 2.002 177.888 176.000 -0.190 0.000 0.977 183 Q CA 1.586 57.307 55.803 -0.136 0.000 0.850 183 Q CB -0.150 28.540 28.738 -0.080 0.000 0.901 183 Q HN 0.461 nan 8.270 nan 0.000 0.429 184 E N -0.743 119.287 120.200 -0.283 0.000 2.358 184 E HA -0.059 4.265 4.350 -0.044 0.000 0.195 184 E C 0.221 176.580 176.600 -0.402 0.000 1.010 184 E CA 0.413 56.633 56.400 -0.300 0.000 0.856 184 E CB 0.191 29.713 29.700 -0.296 0.000 0.795 184 E HN 0.308 nan 8.360 nan 0.000 0.504 185 N N -0.389 117.957 118.700 -0.590 0.000 2.328 185 N HA 0.096 4.809 4.740 -0.044 0.000 0.247 185 N C 0.209 175.604 175.510 -0.192 0.000 1.165 185 N CA 0.603 53.305 53.050 -0.579 0.000 0.873 185 N CB 1.510 39.189 38.487 -1.347 0.000 1.125 185 N HN 0.271 nan 8.380 nan 0.000 0.513 186 G N 0.458 109.192 108.800 -0.110 0.000 2.175 186 G HA2 -0.213 3.721 3.960 -0.044 0.000 0.244 186 G HA3 -0.213 3.721 3.960 -0.044 0.000 0.244 186 G C 0.552 175.492 174.900 0.067 0.000 0.982 186 G CA 0.214 45.322 45.100 0.012 0.000 0.641 186 G HN 0.734 nan 8.290 nan 0.000 0.527 187 G N -1.548 107.283 108.800 0.051 0.000 2.804 187 G HA2 -0.169 3.765 3.960 -0.044 0.000 0.230 187 G HA3 -0.169 3.765 3.960 -0.044 0.000 0.230 187 G C 0.725 175.715 174.900 0.151 0.000 1.386 187 G CA 0.544 45.685 45.100 0.068 0.000 0.875 187 G HN 1.013 nan 8.290 nan 0.000 0.557 188 W N -0.573 120.865 121.300 0.230 0.000 2.392 188 W HA 0.071 4.702 4.660 -0.048 0.000 0.279 188 W C 2.276 178.832 176.519 0.063 0.000 1.225 188 W CA 1.168 58.588 57.345 0.124 0.000 1.233 188 W CB -0.127 29.392 29.460 0.098 0.000 1.122 188 W HN 0.836 nan 8.180 nan 0.000 0.561 189 D N -0.598 119.961 120.400 0.265 0.000 2.123 189 D HA -0.191 4.422 4.640 -0.044 0.000 0.196 189 D C 1.933 178.286 176.300 0.088 0.000 0.992 189 D CA 2.175 56.267 54.000 0.153 0.000 0.833 189 D CB -0.124 40.743 40.800 0.112 0.000 0.954 189 D HN -0.097 nan 8.370 nan 0.000 0.455 190 T N -0.777 113.824 114.554 0.079 0.000 2.904 190 T HA -0.078 4.246 4.350 -0.044 0.000 0.267 190 T C 1.455 176.081 174.700 -0.123 0.000 1.059 190 T CA 0.746 62.867 62.100 0.036 0.000 1.137 190 T CB -0.487 68.460 68.868 0.131 0.000 0.879 190 T HN 0.255 nan 8.240 nan 0.000 0.467 191 F N 2.129 121.755 119.950 -0.540 0.000 2.126 191 F HA -0.134 4.368 4.527 -0.042 0.000 0.299 191 F C 2.102 177.729 175.800 -0.287 0.000 1.096 191 F CA 0.861 58.265 58.000 -0.993 0.000 1.255 191 F CB -0.653 37.579 39.000 -1.279 0.000 0.997 191 F HN -0.082 nan 8.300 nan 0.000 0.479 192 V N 0.511 120.312 119.914 -0.189 0.000 2.358 192 V HA -0.279 3.814 4.120 -0.044 0.000 0.246 192 V C 2.257 178.256 176.094 -0.158 0.000 1.047 192 V CA 2.184 64.379 62.300 -0.176 0.000 1.035 192 V CB -0.790 31.038 31.823 0.008 0.000 0.658 192 V HN 0.372 nan 8.190 nan 0.000 0.452 193 D N 0.114 120.454 120.400 -0.099 0.000 2.149 193 D HA -0.142 4.472 4.640 -0.044 0.000 0.198 193 D C 1.911 178.157 176.300 -0.089 0.000 0.990 193 D CA 1.472 55.433 54.000 -0.065 0.000 0.839 193 D CB -0.039 40.746 40.800 -0.024 0.000 0.948 193 D HN 0.433 nan 8.370 nan 0.000 0.460 194 L N -1.485 119.666 121.223 -0.119 0.000 2.249 194 L HA -0.010 4.304 4.340 -0.044 0.000 0.207 194 L C 1.549 178.266 176.870 -0.255 0.000 1.090 194 L CA 0.434 55.203 54.840 -0.119 0.000 0.802 194 L CB -0.113 41.947 42.059 0.002 0.000 0.947 194 L HN 0.004 nan 8.230 nan 0.000 0.453 195 Y N -0.116 119.893 120.300 -0.484 0.000 2.430 195 Y HA 0.320 4.844 4.550 -0.043 0.000 0.248 195 Y C 1.776 177.483 175.900 -0.322 0.000 1.108 195 Y CA -0.602 57.223 58.100 -0.458 0.000 1.264 195 Y CB -0.266 37.677 38.460 -0.861 0.000 1.172 195 Y HN -0.020 nan 8.280 nan 0.000 0.520 196 G N 0.000 108.702 108.800 -0.164 0.000 5.446 196 G HA2 0.000 3.934 3.960 -0.044 0.000 0.244 196 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 196 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925