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 1uos_1_A DATA FIRST_RESID 1 DATA SEQUENCE HcPSDWYYYD QHcYRIFNEE MNWEDAEWFc TKQAKGAHLV SIKSAKEADF DATA SEQUENCE VAWMVTQNIE ESFSHVSIGL RVQNKEKQCS TKWSDGSSVS YDNLLDLYIT DATA SEQUENCE KcSLLKKETG FRKWFVAScI GKIPFVcKFP PQC 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.168 175.328 -0.267 0.000 0.993 1 H CA 0.000 55.804 56.048 -0.406 0.000 1.023 1 H CB 0.000 29.634 29.762 -0.213 0.000 1.292 2 c N 2.228 120.476 118.600 -0.587 0.000 3.080 2 c HA 0.424 4.995 4.570 0.002 0.000 0.307 2 c C -1.886 172.053 174.090 -0.252 0.000 1.311 2 c CA -0.957 55.191 56.329 -0.302 0.000 1.533 2 c CB 1.587 44.032 42.510 -0.107 0.000 1.970 2 c HN 0.639 nan 8.230 nan 0.000 0.467 3 P HA 0.104 nan 4.420 nan 0.000 0.271 3 P C -0.664 176.729 177.300 0.155 0.000 1.233 3 P CA 0.189 63.275 63.100 -0.022 0.000 0.795 3 P CB 0.305 31.933 31.700 -0.121 0.000 0.936 4 S N 1.276 117.076 115.700 0.168 0.000 2.572 4 S HA 0.036 4.507 4.470 0.002 0.000 0.279 4 S C 0.478 175.226 174.600 0.246 0.000 1.341 4 S CA 0.200 58.490 58.200 0.150 0.000 1.043 4 S CB -0.182 63.080 63.200 0.103 0.000 0.887 4 S HN 0.628 nan 8.310 nan 0.000 0.516 5 D N -1.184 119.280 120.400 0.107 0.000 2.792 5 D HA -0.144 4.497 4.640 0.002 0.000 0.192 5 D C -0.744 175.569 176.300 0.023 0.000 1.007 5 D CA 1.300 55.309 54.000 0.014 0.000 1.020 5 D CB -1.064 39.707 40.800 -0.049 0.000 1.089 5 D HN 0.596 nan 8.370 nan 0.000 0.438 6 W N 0.211 121.538 121.300 0.045 0.000 2.449 6 W HA 0.544 5.205 4.660 0.001 0.000 0.331 6 W C 0.421 177.044 176.519 0.172 0.000 1.119 6 W CA -0.456 57.002 57.345 0.188 0.000 1.240 6 W CB 0.433 30.027 29.460 0.224 0.000 1.251 6 W HN -0.196 nan 8.180 nan 0.000 0.576 7 Y N 1.612 122.206 120.300 0.490 0.000 2.361 7 Y HA 0.266 4.817 4.550 0.002 0.000 0.332 7 Y C -0.519 175.698 175.900 0.528 0.000 1.101 7 Y CA -1.179 57.213 58.100 0.486 0.000 1.137 7 Y CB 0.906 39.728 38.460 0.603 0.000 1.207 7 Y HN 0.260 nan 8.280 nan 0.000 0.463 8 Y N 4.621 125.136 120.300 0.359 0.000 2.342 8 Y HA 0.403 4.955 4.550 0.002 0.000 0.338 8 Y C -1.597 174.377 175.900 0.122 0.000 0.965 8 Y CA -1.577 56.651 58.100 0.214 0.000 1.159 8 Y CB 0.405 38.918 38.460 0.088 0.000 1.157 8 Y HN 0.591 nan 8.280 nan 0.000 0.486 9 Y N 6.546 126.529 120.300 -0.529 0.000 2.442 9 Y HA 0.377 4.928 4.550 0.001 0.000 0.344 9 Y C 0.517 176.055 175.900 -0.603 0.000 0.976 9 Y CA -0.616 57.025 58.100 -0.765 0.000 1.040 9 Y CB 0.976 38.511 38.460 -1.540 0.000 1.228 9 Y HN 0.839 nan 8.280 nan 0.000 0.451 10 D N 2.013 121.598 120.400 -1.359 0.000 4.187 10 D HA -0.354 4.287 4.640 0.002 0.000 0.175 10 D C 0.311 176.206 176.300 -0.674 0.000 0.709 10 D CA 2.666 56.104 54.000 -0.936 0.000 1.055 10 D CB -0.512 39.787 40.800 -0.835 0.000 0.477 10 D HN 0.906 nan 8.370 nan 0.000 0.438 11 Q N -0.569 119.003 119.800 -0.381 0.000 2.159 11 Q HA 0.221 4.562 4.340 0.002 0.000 0.217 11 Q C -0.284 175.490 176.000 -0.378 0.000 0.818 11 Q CA -0.065 55.557 55.803 -0.300 0.000 1.008 11 Q CB 0.982 29.575 28.738 -0.242 0.000 1.148 11 Q HN 0.449 nan 8.270 nan 0.000 0.491 12 H N -1.534 117.422 119.070 -0.190 0.000 2.855 12 H HA 0.462 5.019 4.556 0.002 0.000 0.363 12 H C -0.992 174.272 175.328 -0.106 0.000 1.185 12 H CA -0.797 55.142 56.048 -0.182 0.000 1.174 12 H CB 1.455 31.036 29.762 -0.302 0.000 1.857 12 H HN 0.013 nan 8.280 nan 0.000 0.565 13 c N 1.954 120.432 118.600 -0.203 0.000 2.351 13 c HA 0.532 5.103 4.570 0.002 0.000 0.326 13 c C -0.852 173.403 174.090 0.274 0.000 1.272 13 c CA -0.731 55.642 56.329 0.073 0.000 1.650 13 c CB -0.947 41.337 42.510 -0.377 0.000 2.257 13 c HN 0.625 nan 8.230 nan 0.000 0.505 14 Y N 1.028 121.716 120.300 0.646 0.000 2.562 14 Y HA 0.808 5.359 4.550 0.001 0.000 0.343 14 Y C 0.269 176.391 175.900 0.370 0.000 1.025 14 Y CA -1.052 57.392 58.100 0.573 0.000 1.082 14 Y CB 1.433 40.191 38.460 0.496 0.000 1.264 14 Y HN 0.596 nan 8.280 nan 0.000 0.478 15 R N 1.911 122.470 120.500 0.099 0.000 2.633 15 R HA 0.430 4.771 4.340 0.002 0.000 0.256 15 R C -2.355 173.679 176.300 -0.442 0.000 1.131 15 R CA -0.574 55.248 56.100 -0.463 0.000 0.994 15 R CB 1.705 31.066 30.300 -1.564 0.000 1.261 15 R HN 0.881 nan 8.270 nan 0.000 0.446 16 I N 4.285 124.558 120.570 -0.495 0.000 2.353 16 I HA 0.425 4.596 4.170 0.002 0.000 0.293 16 I C -1.352 174.348 176.117 -0.695 0.000 0.992 16 I CA -0.670 60.361 61.300 -0.448 0.000 1.268 16 I CB 0.590 38.365 38.000 -0.374 0.000 1.387 16 I HN 0.532 nan 8.210 nan 0.000 0.478 17 F N 5.436 124.949 119.950 -0.728 0.000 2.415 17 F HA 0.355 4.883 4.527 0.002 0.000 0.348 17 F C 0.708 176.110 175.800 -0.665 0.000 1.119 17 F CA -0.481 57.065 58.000 -0.756 0.000 1.069 17 F CB 0.999 39.321 39.000 -1.130 0.000 1.124 17 F HN 0.442 nan 8.300 nan 0.000 0.472 18 N N 2.162 120.726 118.700 -0.227 0.000 2.623 18 N HA 0.068 4.809 4.740 0.002 0.000 0.263 18 N C -0.894 174.567 175.510 -0.082 0.000 1.218 18 N CA -0.021 52.980 53.050 -0.080 0.000 0.949 18 N CB -0.085 38.507 38.487 0.174 0.000 1.270 18 N HN 0.577 nan 8.380 nan 0.000 0.507 19 E N 0.962 121.030 120.200 -0.220 0.000 2.133 19 E HA 0.128 4.479 4.350 0.002 0.000 0.274 19 E C -0.524 175.990 176.600 -0.143 0.000 0.930 19 E CA -0.586 55.735 56.400 -0.132 0.000 0.770 19 E CB 1.258 30.883 29.700 -0.125 0.000 1.104 19 E HN 0.297 nan 8.360 nan 0.000 0.403 20 E N 4.326 124.416 120.200 -0.183 0.000 2.299 20 E HA 0.164 4.515 4.350 0.002 0.000 0.272 20 E C -0.150 176.419 176.600 -0.053 0.000 1.043 20 E CA 0.579 56.876 56.400 -0.171 0.000 0.895 20 E CB 0.666 30.274 29.700 -0.153 0.000 1.011 20 E HN 0.358 nan 8.360 nan 0.000 0.432 21 M N 2.181 121.763 119.600 -0.029 0.000 2.569 21 M HA 0.189 4.670 4.480 0.002 0.000 0.279 21 M C -0.293 175.970 176.300 -0.061 0.000 1.253 21 M CA -0.840 54.419 55.300 -0.068 0.000 0.867 21 M CB 2.390 34.878 32.600 -0.187 0.000 1.727 21 M HN 0.452 nan 8.290 nan 0.000 0.467 22 N N -0.726 117.953 118.700 -0.035 0.000 2.445 22 N HA 0.151 4.892 4.740 0.002 0.000 0.264 22 N C 0.232 175.757 175.510 0.025 0.000 1.227 22 N CA -0.665 52.402 53.050 0.029 0.000 0.963 22 N CB 1.326 39.848 38.487 0.058 0.000 1.188 22 N HN 0.774 nan 8.380 nan 0.000 0.491 23 W N 0.806 122.061 121.300 -0.075 0.000 2.290 23 W HA -0.255 4.406 4.660 0.002 0.000 0.323 23 W C 1.987 178.458 176.519 -0.081 0.000 1.260 23 W CA 1.769 59.066 57.345 -0.080 0.000 1.266 23 W CB -0.078 29.355 29.460 -0.045 0.000 1.149 23 W HN 0.715 nan 8.180 nan 0.000 0.482 24 E N -0.545 119.859 120.200 0.340 0.000 2.038 24 E HA -0.264 4.087 4.350 0.002 0.000 0.195 24 E C 1.751 178.385 176.600 0.057 0.000 1.000 24 E CA 1.705 58.239 56.400 0.222 0.000 0.803 24 E CB -0.454 29.355 29.700 0.183 0.000 0.750 24 E HN 0.262 nan 8.360 nan 0.000 0.448 25 D N 0.237 120.663 120.400 0.044 0.000 2.144 25 D HA -0.128 4.513 4.640 0.002 0.000 0.199 25 D C 1.826 178.038 176.300 -0.146 0.000 0.984 25 D CA 1.153 55.194 54.000 0.068 0.000 0.834 25 D CB -0.243 40.583 40.800 0.043 0.000 0.955 25 D HN 0.169 nan 8.370 nan 0.000 0.465 26 A N 1.014 123.559 122.820 -0.459 0.000 1.877 26 A HA -0.216 4.105 4.320 0.002 0.000 0.216 26 A C 2.169 179.376 177.584 -0.629 0.000 1.186 26 A CA 1.924 53.333 52.037 -1.045 0.000 0.620 26 A CB -0.552 17.657 19.000 -1.318 0.000 0.822 26 A HN 0.159 nan 8.150 nan 0.000 0.443 27 E N -1.027 118.861 120.200 -0.520 0.000 2.077 27 E HA -0.226 4.125 4.350 0.002 0.000 0.193 27 E C 1.689 178.266 176.600 -0.039 0.000 0.989 27 E CA 1.659 57.841 56.400 -0.364 0.000 0.800 27 E CB -0.446 28.899 29.700 -0.591 0.000 0.746 27 E HN 0.680 nan 8.360 nan 0.000 0.452 28 W N 0.358 121.548 121.300 -0.183 0.000 2.379 28 W HA -0.146 4.515 4.660 0.002 0.000 0.307 28 W C 1.997 178.453 176.519 -0.106 0.000 1.200 28 W CA 1.509 58.788 57.345 -0.110 0.000 1.297 28 W CB -1.332 28.085 29.460 -0.072 0.000 1.140 28 W HN 0.214 nan 8.180 nan 0.000 0.507 29 F N 1.007 120.831 119.950 -0.210 0.000 2.065 29 F HA -0.358 4.170 4.527 0.002 0.000 0.298 29 F C 2.458 178.111 175.800 -0.244 0.000 1.112 29 F CA 2.912 60.707 58.000 -0.343 0.000 1.212 29 F CB -1.010 37.782 39.000 -0.348 0.000 0.975 29 F HN -0.139 nan 8.300 nan 0.000 0.476 30 c N 0.501 119.112 118.600 0.018 0.000 2.398 30 c HA -0.256 4.315 4.570 0.002 0.000 0.276 30 c C 2.973 176.977 174.090 -0.143 0.000 1.222 30 c CA 2.029 58.368 56.329 0.018 0.000 1.746 30 c CB -1.754 40.837 42.510 0.134 0.000 2.039 30 c HN 0.756 nan 8.230 nan 0.000 0.470 31 T N -0.572 113.893 114.554 -0.149 0.000 2.881 31 T HA -0.175 4.176 4.350 0.002 0.000 0.270 31 T C 1.494 176.056 174.700 -0.230 0.000 1.068 31 T CA 1.427 63.410 62.100 -0.195 0.000 1.131 31 T CB -0.397 68.418 68.868 -0.088 0.000 0.871 31 T HN 0.624 nan 8.240 nan 0.000 0.479 32 K N 0.434 120.646 120.400 -0.313 0.000 2.288 32 K HA 0.035 4.356 4.320 0.002 0.000 0.201 32 K C 2.696 179.060 176.600 -0.393 0.000 1.048 32 K CA 0.646 56.713 56.287 -0.366 0.000 0.956 32 K CB -0.034 32.163 32.500 -0.506 0.000 0.746 32 K HN 0.288 nan 8.250 nan 0.000 0.461 33 Q N -0.023 119.516 119.800 -0.434 0.000 2.124 33 Q HA -0.004 4.337 4.340 0.002 0.000 0.202 33 Q C 0.624 176.326 176.000 -0.497 0.000 0.977 33 Q CA 1.050 56.629 55.803 -0.373 0.000 0.850 33 Q CB 0.105 28.762 28.738 -0.136 0.000 0.901 33 Q HN 0.290 nan 8.270 nan 0.000 0.429 34 A N -0.371 122.115 122.820 -0.557 0.000 2.566 34 A HA 0.454 4.775 4.320 0.002 0.000 0.290 34 A C -1.308 176.016 177.584 -0.433 0.000 1.071 34 A CA -0.903 50.730 52.037 -0.672 0.000 0.658 34 A CB 0.718 18.808 19.000 -1.518 0.000 1.285 34 A HN 0.013 nan 8.150 nan 0.000 0.427 35 K N 0.376 120.598 120.400 -0.297 0.000 2.448 35 K HA 0.399 4.720 4.320 0.002 0.000 0.278 35 K C 1.175 177.737 176.600 -0.063 0.000 1.009 35 K CA 1.149 57.353 56.287 -0.138 0.000 0.995 35 K CB 0.315 32.775 32.500 -0.068 0.000 0.917 35 K HN 1.982 nan 8.250 nan 0.000 0.481 36 G N 1.223 109.993 108.800 -0.049 0.000 2.175 36 G HA2 -0.351 3.610 3.960 0.002 0.000 0.265 36 G HA3 -0.351 3.610 3.960 0.002 0.000 0.265 36 G C 0.263 175.163 174.900 0.001 0.000 0.979 36 G CA 0.339 45.458 45.100 0.032 0.000 0.663 36 G HN 0.847 nan 8.290 nan 0.000 0.533 37 A N 0.237 122.973 122.820 -0.139 0.000 2.407 37 A HA 0.709 5.030 4.320 0.002 0.000 0.248 37 A C 0.425 177.790 177.584 -0.364 0.000 1.082 37 A CA 0.269 52.268 52.037 -0.063 0.000 0.785 37 A CB 0.465 19.395 19.000 -0.117 0.000 1.020 37 A HN 0.618 nan 8.150 nan 0.000 0.489 38 H N 0.029 119.182 119.070 0.139 0.000 2.918 38 H HA 0.279 4.836 4.556 0.002 0.000 0.303 38 H C -1.133 174.249 175.328 0.089 0.000 1.380 38 H CA -0.828 55.264 56.048 0.072 0.000 1.134 38 H CB 0.675 30.471 29.762 0.057 0.000 1.842 38 H HN 0.504 nan 8.280 nan 0.000 0.533 39 L N 1.549 122.850 121.223 0.130 0.000 2.483 39 L HA -0.004 4.337 4.340 0.002 0.000 0.276 39 L C 0.838 177.792 176.870 0.139 0.000 1.213 39 L CA 0.407 55.285 54.840 0.063 0.000 0.843 39 L CB 0.267 42.215 42.059 -0.185 0.000 1.107 39 L HN 0.399 nan 8.230 nan 0.000 0.487 40 V N 4.224 124.245 119.914 0.178 0.000 2.928 40 V HA 0.141 4.262 4.120 0.002 0.000 0.307 40 V C 0.333 176.495 176.094 0.113 0.000 1.105 40 V CA 0.204 62.617 62.300 0.187 0.000 1.223 40 V CB 1.047 33.031 31.823 0.269 0.000 0.930 40 V HN 1.030 nan 8.190 nan 0.000 0.499 41 S N 6.412 122.174 115.700 0.103 0.000 2.521 41 S HA 0.716 5.187 4.470 0.002 0.000 0.295 41 S C -0.979 173.688 174.600 0.111 0.000 1.098 41 S CA -0.813 57.412 58.200 0.042 0.000 0.999 41 S CB 1.639 64.850 63.200 0.018 0.000 1.034 41 S HN 0.506 nan 8.310 nan 0.000 0.483 42 I N 2.580 123.214 120.570 0.106 0.000 2.307 42 I HA 0.377 4.548 4.170 0.002 0.000 0.289 42 I C 0.712 177.011 176.117 0.303 0.000 1.021 42 I CA -0.020 61.442 61.300 0.270 0.000 1.224 42 I CB 1.302 39.579 38.000 0.463 0.000 1.376 42 I HN 0.779 nan 8.210 nan 0.000 0.470 43 K N 3.958 124.501 120.400 0.239 0.000 2.414 43 K HA 0.327 4.648 4.320 0.002 0.000 0.204 43 K C -0.236 176.474 176.600 0.184 0.000 1.026 43 K CA -0.060 56.349 56.287 0.203 0.000 1.108 43 K CB 0.416 33.000 32.500 0.141 0.000 0.855 43 K HN 0.687 nan 8.250 nan 0.000 0.517 44 S N -2.101 113.717 115.700 0.196 0.000 2.586 44 S HA 0.405 4.876 4.470 0.002 0.000 0.277 44 S C 0.450 175.130 174.600 0.133 0.000 1.131 44 S CA -0.506 57.781 58.200 0.145 0.000 0.848 44 S CB 1.251 64.532 63.200 0.135 0.000 1.091 44 S HN -0.029 nan 8.310 nan 0.000 0.453 45 A N 1.865 124.734 122.820 0.082 0.000 1.940 45 A HA -0.043 4.278 4.320 0.002 0.000 0.219 45 A C 1.966 179.592 177.584 0.070 0.000 1.176 45 A CA 1.797 53.867 52.037 0.055 0.000 0.631 45 A CB -0.860 18.154 19.000 0.023 0.000 0.814 45 A HN 0.841 nan 8.150 nan 0.000 0.446 46 K N -0.791 119.666 120.400 0.095 0.000 2.026 46 K HA -0.185 4.136 4.320 0.002 0.000 0.208 46 K C 2.163 178.817 176.600 0.090 0.000 1.048 46 K CA 1.582 57.938 56.287 0.115 0.000 0.929 46 K CB -0.147 32.460 32.500 0.179 0.000 0.713 46 K HN 0.706 nan 8.250 nan 0.000 0.439 47 E N 0.527 120.823 120.200 0.159 0.000 2.106 47 E HA -0.163 4.188 4.350 0.002 0.000 0.192 47 E C 1.890 178.514 176.600 0.040 0.000 0.984 47 E CA 0.833 57.289 56.400 0.093 0.000 0.806 47 E CB 0.017 29.890 29.700 0.290 0.000 0.750 47 E HN 0.307 nan 8.360 nan 0.000 0.458 48 A N 1.203 124.088 122.820 0.109 0.000 1.902 48 A HA -0.247 4.074 4.320 0.002 0.000 0.217 48 A C 1.942 179.557 177.584 0.051 0.000 1.181 48 A CA 1.973 54.086 52.037 0.128 0.000 0.623 48 A CB -0.717 18.366 19.000 0.138 0.000 0.818 48 A HN 0.388 nan 8.150 nan 0.000 0.443 49 D N -1.380 119.032 120.400 0.019 0.000 2.097 49 D HA -0.173 4.468 4.640 0.002 0.000 0.195 49 D C 1.659 177.925 176.300 -0.057 0.000 0.989 49 D CA 1.587 55.587 54.000 0.001 0.000 0.827 49 D CB -0.288 40.514 40.800 0.002 0.000 0.966 49 D HN 0.395 nan 8.370 nan 0.000 0.456 50 F N 0.394 120.165 119.950 -0.298 0.000 2.102 50 F HA -0.142 4.385 4.527 0.002 0.000 0.298 50 F C 2.194 177.832 175.800 -0.269 0.000 1.105 50 F CA 1.479 59.213 58.000 -0.443 0.000 1.239 50 F CB -0.778 37.518 39.000 -1.173 0.000 0.991 50 F HN -0.043 nan 8.300 nan 0.000 0.474 51 V N 0.808 120.458 119.914 -0.440 0.000 2.407 51 V HA -0.202 3.920 4.120 0.002 0.000 0.248 51 V C 2.441 178.321 176.094 -0.356 0.000 1.055 51 V CA 2.004 64.043 62.300 -0.435 0.000 1.049 51 V CB -1.015 30.760 31.823 -0.079 0.000 0.662 51 V HN 0.516 nan 8.190 nan 0.000 0.455 52 A N -0.816 121.906 122.820 -0.163 0.000 1.877 52 A HA -0.267 4.054 4.320 0.002 0.000 0.216 52 A C 1.974 179.463 177.584 -0.158 0.000 1.186 52 A CA 1.962 53.965 52.037 -0.057 0.000 0.620 52 A CB -1.236 17.820 19.000 0.094 0.000 0.822 52 A HN 0.867 nan 8.150 nan 0.000 0.443 53 W N 0.164 121.251 121.300 -0.355 0.000 2.318 53 W HA -0.253 4.408 4.660 0.002 0.000 0.313 53 W C 2.272 178.485 176.519 -0.509 0.000 1.221 53 W CA 2.389 59.517 57.345 -0.361 0.000 1.266 53 W CB -0.221 29.029 29.460 -0.349 0.000 1.150 53 W HN 0.353 nan 8.180 nan 0.000 0.496 54 M N -0.157 119.039 119.600 -0.673 0.000 2.086 54 M HA -0.220 4.261 4.480 0.002 0.000 0.261 54 M C 1.804 177.599 176.300 -0.842 0.000 1.067 54 M CA 2.160 56.861 55.300 -0.997 0.000 1.116 54 M CB -0.635 31.327 32.600 -1.064 0.000 1.348 54 M HN -0.038 nan 8.290 nan 0.000 0.407 55 V N 0.372 119.860 119.914 -0.709 0.000 2.287 55 V HA -0.298 3.823 4.120 0.002 0.000 0.248 55 V C 2.273 177.915 176.094 -0.753 0.000 1.053 55 V CA 2.433 64.275 62.300 -0.763 0.000 1.027 55 V CB -1.314 29.909 31.823 -1.001 0.000 0.646 55 V HN 0.563 nan 8.190 nan 0.000 0.447 56 T N -0.852 113.309 114.554 -0.654 0.000 2.699 56 T HA -0.308 4.043 4.350 0.002 0.000 0.268 56 T C 1.893 176.346 174.700 -0.411 0.000 1.036 56 T CA 1.808 63.682 62.100 -0.377 0.000 1.147 56 T CB -0.291 68.444 68.868 -0.222 0.000 0.862 56 T HN 0.370 nan 8.240 nan 0.000 0.446 57 Q N 0.510 119.935 119.800 -0.625 0.000 2.435 57 Q HA 0.127 4.468 4.340 0.002 0.000 0.207 57 Q C 1.161 176.927 176.000 -0.390 0.000 0.956 57 Q CA 0.828 56.297 55.803 -0.556 0.000 0.917 57 Q CB 0.132 28.361 28.738 -0.848 0.000 0.997 57 Q HN 0.511 nan 8.270 nan 0.000 0.497 58 N N -1.595 116.867 118.700 -0.396 0.000 2.118 58 N HA 0.194 4.935 4.740 0.002 0.000 0.226 58 N C -0.494 174.874 175.510 -0.236 0.000 1.305 58 N CA -0.180 52.699 53.050 -0.285 0.000 0.890 58 N CB 1.259 39.570 38.487 -0.293 0.000 1.118 58 N HN 0.122 nan 8.380 nan 0.000 0.511 59 I N 1.326 121.747 120.570 -0.248 0.000 2.779 59 I HA 0.033 4.204 4.170 0.002 0.000 0.285 59 I C 0.013 176.092 176.117 -0.064 0.000 1.134 59 I CA -0.288 60.929 61.300 -0.138 0.000 1.398 59 I CB 0.680 38.589 38.000 -0.152 0.000 1.404 59 I HN 0.029 nan 8.210 nan 0.000 0.587 60 E N 5.787 125.994 120.200 0.011 0.000 2.360 60 E HA -0.043 4.308 4.350 0.002 0.000 0.269 60 E C 0.794 177.312 176.600 -0.137 0.000 1.022 60 E CA 0.042 56.369 56.400 -0.122 0.000 0.887 60 E CB 0.927 30.417 29.700 -0.350 0.000 0.990 60 E HN 0.655 nan 8.360 nan 0.000 0.426 61 E N 1.374 121.484 120.200 -0.149 0.000 2.209 61 E HA -0.225 4.126 4.350 0.002 0.000 0.196 61 E C 1.425 177.941 176.600 -0.142 0.000 0.993 61 E CA 1.576 57.910 56.400 -0.111 0.000 0.819 61 E CB -0.081 29.557 29.700 -0.102 0.000 0.745 61 E HN 0.390 nan 8.360 nan 0.000 0.477 62 S N 0.841 116.374 115.700 -0.278 0.000 2.368 62 S HA -0.102 4.369 4.470 0.002 0.000 0.224 62 S C 0.818 175.309 174.600 -0.181 0.000 1.029 62 S CA 0.290 58.309 58.200 -0.301 0.000 0.988 62 S CB -0.857 62.055 63.200 -0.479 0.000 0.838 62 S HN 0.259 nan 8.310 nan 0.000 0.462 63 F N 1.354 121.277 119.950 -0.046 0.000 2.418 63 F HA 0.439 4.967 4.527 0.002 0.000 0.341 63 F C 1.692 177.481 175.800 -0.018 0.000 1.120 63 F CA -0.315 57.661 58.000 -0.041 0.000 1.232 63 F CB 1.047 40.032 39.000 -0.024 0.000 1.175 63 F HN 0.161 nan 8.300 nan 0.000 0.569 64 S N -0.336 115.457 115.700 0.155 0.000 2.684 64 S HA 0.198 4.669 4.470 0.002 0.000 0.268 64 S C -0.385 174.353 174.600 0.230 0.000 1.075 64 S CA -0.182 58.068 58.200 0.084 0.000 1.184 64 S CB -0.026 63.089 63.200 -0.141 0.000 1.129 64 S HN 0.643 nan 8.310 nan 0.000 0.630 65 H N 0.036 119.194 119.070 0.146 0.000 2.572 65 H HA 0.704 5.261 4.556 0.002 0.000 0.359 65 H C -1.295 174.115 175.328 0.136 0.000 1.134 65 H CA -0.884 55.236 56.048 0.120 0.000 1.187 65 H CB 2.224 32.009 29.762 0.038 0.000 1.597 65 H HN 0.102 nan 8.280 nan 0.000 0.524 66 V N 2.341 122.434 119.914 0.298 0.000 2.686 66 V HA 0.281 4.402 4.120 0.002 0.000 0.306 66 V C -0.479 175.723 176.094 0.180 0.000 1.065 66 V CA -0.438 61.972 62.300 0.184 0.000 0.894 66 V CB 2.053 33.940 31.823 0.106 0.000 1.004 66 V HN 0.805 nan 8.190 nan 0.000 0.424 67 S N 6.395 122.201 115.700 0.176 0.000 2.576 67 S HA 0.648 5.119 4.470 0.002 0.000 0.276 67 S C -0.166 174.523 174.600 0.150 0.000 1.339 67 S CA -0.189 58.117 58.200 0.177 0.000 1.039 67 S CB 0.486 63.769 63.200 0.140 0.000 0.902 67 S HN 0.790 nan 8.310 nan 0.000 0.516 68 I N -1.296 119.366 120.570 0.153 0.000 3.042 68 I HA 0.711 4.882 4.170 0.002 0.000 0.310 68 I C 1.017 177.242 176.117 0.180 0.000 1.117 68 I CA -1.270 60.087 61.300 0.095 0.000 1.003 68 I CB 1.383 39.373 38.000 -0.017 0.000 1.228 68 I HN 0.633 nan 8.210 nan 0.000 0.443 69 G N 2.861 111.729 108.800 0.114 0.000 2.708 69 G HA2 0.111 4.072 3.960 0.002 0.000 0.210 69 G HA3 0.111 4.072 3.960 0.002 0.000 0.210 69 G C 0.530 175.644 174.900 0.356 0.000 1.141 69 G CA 0.014 45.260 45.100 0.244 0.000 0.788 69 G HN 0.442 nan 8.290 nan 0.000 0.531 70 L N 0.575 121.885 121.223 0.145 0.000 2.360 70 L HA 0.448 4.789 4.340 0.002 0.000 0.276 70 L C 0.547 177.373 176.870 -0.073 0.000 1.121 70 L CA -0.369 54.466 54.840 -0.008 0.000 0.845 70 L CB 0.947 42.897 42.059 -0.183 0.000 1.143 70 L HN 0.124 nan 8.230 nan 0.000 0.452 71 R N 2.395 122.793 120.500 -0.170 0.000 2.668 71 R HA 0.460 4.801 4.340 0.002 0.000 0.272 71 R C -1.494 174.660 176.300 -0.243 0.000 1.019 71 R CA -0.748 55.117 56.100 -0.391 0.000 0.894 71 R CB 2.140 31.944 30.300 -0.827 0.000 1.228 71 R HN 0.311 nan 8.270 nan 0.000 0.460 72 V N 4.687 124.459 119.914 -0.237 0.000 2.521 72 V HA 0.005 4.126 4.120 0.002 0.000 0.286 72 V C 0.807 176.814 176.094 -0.146 0.000 1.034 72 V CA 0.120 62.328 62.300 -0.154 0.000 1.045 72 V CB 1.510 33.253 31.823 -0.134 0.000 0.974 72 V HN 0.790 nan 8.190 nan 0.000 0.480 73 Q N 2.392 122.132 119.800 -0.100 0.000 2.302 73 Q HA 0.054 4.395 4.340 0.002 0.000 0.202 73 Q C 0.576 176.533 176.000 -0.071 0.000 0.936 73 Q CA 0.188 55.941 55.803 -0.082 0.000 0.886 73 Q CB -0.198 28.507 28.738 -0.056 0.000 0.986 73 Q HN 0.806 nan 8.270 nan 0.000 0.487 74 N N 1.623 120.283 118.700 -0.067 0.000 2.294 74 N HA -0.083 4.658 4.740 0.002 0.000 0.248 74 N C 0.748 176.220 175.510 -0.063 0.000 1.242 74 N CA 0.503 53.518 53.050 -0.059 0.000 0.848 74 N CB 0.504 38.955 38.487 -0.059 0.000 1.084 74 N HN 0.033 nan 8.380 nan 0.000 0.457 75 K N 0.759 121.127 120.400 -0.053 0.000 2.262 75 K HA 0.007 4.328 4.320 0.002 0.000 0.200 75 K C -0.183 176.386 176.600 -0.052 0.000 1.049 75 K CA 0.467 56.723 56.287 -0.051 0.000 0.979 75 K CB 0.149 32.625 32.500 -0.041 0.000 0.773 75 K HN 0.577 nan 8.250 nan 0.000 0.474 76 E N 1.162 121.331 120.200 -0.052 0.000 2.425 76 E HA -0.014 4.337 4.350 0.002 0.000 0.258 76 E C 0.590 177.153 176.600 -0.062 0.000 1.151 76 E CA 0.182 56.549 56.400 -0.056 0.000 0.958 76 E CB 0.472 30.137 29.700 -0.059 0.000 0.968 76 E HN -0.058 nan 8.360 nan 0.000 0.451 77 K N 0.040 120.402 120.400 -0.064 0.000 2.103 77 K HA -0.184 4.137 4.320 0.002 0.000 0.207 77 K C 0.406 176.970 176.600 -0.060 0.000 1.048 77 K CA 1.433 57.684 56.287 -0.060 0.000 0.930 77 K CB -0.092 32.371 32.500 -0.060 0.000 0.716 77 K HN 0.516 nan 8.250 nan 0.000 0.444 78 Q N -2.314 117.441 119.800 -0.075 0.000 2.553 78 Q HA 0.271 4.612 4.340 0.002 0.000 0.293 78 Q C -0.279 175.667 176.000 -0.089 0.000 1.038 78 Q CA -0.813 54.944 55.803 -0.078 0.000 0.777 78 Q CB 1.179 29.866 28.738 -0.086 0.000 1.487 78 Q HN -0.022 nan 8.270 nan 0.000 0.426 79 C N -0.119 119.130 119.300 -0.084 0.000 2.754 79 C HA 0.447 4.908 4.460 0.002 0.000 0.276 79 C C 0.712 175.646 174.990 -0.093 0.000 1.264 79 C CA -0.005 58.965 59.018 -0.080 0.000 1.700 79 C CB -0.673 27.029 27.740 -0.062 0.000 1.885 79 C HN 0.675 nan 8.230 nan 0.000 0.607 80 S N 1.647 117.270 115.700 -0.129 0.000 2.416 80 S HA 0.209 4.680 4.470 0.002 0.000 0.287 80 S C 1.364 175.856 174.600 -0.181 0.000 1.139 80 S CA 0.026 58.133 58.200 -0.155 0.000 1.058 80 S CB 0.445 63.520 63.200 -0.209 0.000 0.967 80 S HN 0.681 nan 8.310 nan 0.000 0.495 81 T N 2.266 116.746 114.554 -0.124 0.000 3.081 81 T HA 0.294 4.645 4.350 0.002 0.000 0.255 81 T C 0.351 174.993 174.700 -0.097 0.000 1.113 81 T CA 0.266 62.306 62.100 -0.101 0.000 1.082 81 T CB -0.074 68.764 68.868 -0.049 0.000 0.939 81 T HN 0.535 nan 8.240 nan 0.000 0.506 82 K N 0.060 120.394 120.400 -0.110 0.000 2.426 82 K HA 0.472 4.793 4.320 0.002 0.000 0.251 82 K C -1.440 175.117 176.600 -0.072 0.000 0.941 82 K CA -0.922 55.342 56.287 -0.039 0.000 0.808 82 K CB 1.744 34.264 32.500 0.034 0.000 1.265 82 K HN 0.159 nan 8.250 nan 0.000 0.432 83 W N 0.567 121.872 121.300 0.010 0.000 2.213 83 W HA 0.047 4.707 4.660 0.001 0.000 0.356 83 W C 1.807 178.329 176.519 0.005 0.000 1.273 83 W CA -0.212 57.138 57.345 0.009 0.000 1.391 83 W CB 0.527 29.993 29.460 0.010 0.000 1.187 83 W HN 0.743 nan 8.180 nan 0.000 0.649 84 S N -0.406 115.457 115.700 0.273 0.000 2.440 84 S HA -0.267 4.204 4.470 0.002 0.000 0.238 84 S C 0.963 175.635 174.600 0.120 0.000 1.010 84 S CA 1.652 59.941 58.200 0.148 0.000 0.972 84 S CB -0.595 62.676 63.200 0.119 0.000 0.774 84 S HN 0.612 nan 8.310 nan 0.000 0.501 85 D N -0.044 120.440 120.400 0.139 0.000 2.328 85 D HA 0.318 4.959 4.640 0.002 0.000 0.226 85 D C 1.427 177.773 176.300 0.078 0.000 1.066 85 D CA 0.520 54.565 54.000 0.075 0.000 0.861 85 D CB -0.522 40.292 40.800 0.024 0.000 0.912 85 D HN 0.539 nan 8.370 nan 0.000 0.521 86 G N 0.157 109.025 108.800 0.114 0.000 2.241 86 G HA2 -0.310 3.651 3.960 0.002 0.000 0.244 86 G HA3 -0.310 3.651 3.960 0.002 0.000 0.244 86 G C 0.534 175.503 174.900 0.116 0.000 0.998 86 G CA 0.375 45.531 45.100 0.094 0.000 0.621 86 G HN 0.857 nan 8.290 nan 0.000 0.519 87 S N 0.463 116.254 115.700 0.151 0.000 2.593 87 S HA 0.616 5.087 4.470 0.002 0.000 0.269 87 S C 0.706 175.479 174.600 0.288 0.000 1.334 87 S CA 0.684 58.984 58.200 0.167 0.000 1.015 87 S CB 1.576 64.833 63.200 0.094 0.000 0.912 87 S HN 1.969 nan 8.310 nan 0.000 0.541 88 S N 0.587 116.422 115.700 0.226 0.000 2.601 88 S HA 0.377 4.848 4.470 0.002 0.000 0.271 88 S C -0.188 174.610 174.600 0.330 0.000 1.305 88 S CA -0.932 57.391 58.200 0.205 0.000 1.022 88 S CB 0.631 63.902 63.200 0.119 0.000 0.940 88 S HN 0.738 nan 8.310 nan 0.000 0.525 89 V N 3.652 123.652 119.914 0.144 0.000 2.222 89 V HA 0.187 4.308 4.120 0.002 0.000 0.253 89 V C 1.169 177.344 176.094 0.135 0.000 1.210 89 V CA 0.185 62.547 62.300 0.104 0.000 1.079 89 V CB -0.578 31.057 31.823 -0.313 0.000 1.265 89 V HN 1.059 nan 8.190 nan 0.000 0.494 90 S N 2.288 118.133 115.700 0.241 0.000 2.517 90 S HA 0.182 4.653 4.470 0.002 0.000 0.214 90 S C 0.090 174.825 174.600 0.224 0.000 0.991 90 S CA -0.037 58.269 58.200 0.178 0.000 0.906 90 S CB 0.007 63.306 63.200 0.165 0.000 0.789 90 S HN 0.573 nan 8.310 nan 0.000 0.513 91 Y N 1.670 122.066 120.300 0.159 0.000 2.361 91 Y HA 0.609 5.160 4.550 0.001 0.000 0.337 91 Y C -1.687 174.307 175.900 0.157 0.000 0.965 91 Y CA -0.927 57.254 58.100 0.136 0.000 1.091 91 Y CB 1.636 40.178 38.460 0.136 0.000 1.182 91 Y HN 0.038 nan 8.280 nan 0.000 0.450 92 D N 4.404 124.630 120.400 -0.289 0.000 2.763 92 D HA 0.239 4.880 4.640 0.002 0.000 0.235 92 D C -1.214 174.941 176.300 -0.242 0.000 1.334 92 D CA -0.330 53.581 54.000 -0.148 0.000 0.950 92 D CB 1.032 41.773 40.800 -0.099 0.000 1.433 92 D HN 0.843 nan 8.370 nan 0.000 0.580 93 N N 3.074 121.700 118.700 -0.124 0.000 2.389 93 N HA 0.112 4.853 4.740 0.002 0.000 0.260 93 N C 0.014 175.505 175.510 -0.031 0.000 1.191 93 N CA -0.507 52.489 53.050 -0.090 0.000 0.885 93 N CB 0.754 39.238 38.487 -0.004 0.000 1.162 93 N HN 0.204 nan 8.380 nan 0.000 0.512 94 L N 1.742 122.943 121.223 -0.036 0.000 2.490 94 L HA 0.171 4.512 4.340 0.002 0.000 0.274 94 L C -0.219 176.658 176.870 0.012 0.000 1.201 94 L CA 0.215 55.045 54.840 -0.017 0.000 0.869 94 L CB 0.408 42.455 42.059 -0.020 0.000 1.123 94 L HN 0.089 nan 8.230 nan 0.000 0.484 95 L N 4.779 126.033 121.223 0.052 0.000 2.380 95 L HA 0.116 4.457 4.340 0.002 0.000 0.273 95 L C 1.130 178.076 176.870 0.128 0.000 1.138 95 L CA -0.372 54.531 54.840 0.105 0.000 0.832 95 L CB 0.470 42.641 42.059 0.186 0.000 1.124 95 L HN 0.668 nan 8.230 nan 0.000 0.454 96 D N 1.316 121.759 120.400 0.072 0.000 2.158 96 D HA -0.204 4.437 4.640 0.002 0.000 0.197 96 D C 1.966 178.290 176.300 0.039 0.000 0.995 96 D CA 1.157 55.181 54.000 0.041 0.000 0.846 96 D CB 0.112 40.923 40.800 0.018 0.000 0.941 96 D HN 0.365 nan 8.370 nan 0.000 0.456 97 L N -0.343 120.913 121.223 0.054 0.000 2.261 97 L HA -0.192 4.149 4.340 0.002 0.000 0.216 97 L C 1.015 177.770 176.870 -0.191 0.000 1.114 97 L CA 1.568 56.376 54.840 -0.053 0.000 0.777 97 L CB -0.588 41.447 42.059 -0.041 0.000 0.910 97 L HN 0.223 nan 8.230 nan 0.000 0.440 98 Y N -1.536 118.761 120.300 -0.005 0.000 2.507 98 Y HA 0.261 4.812 4.550 0.002 0.000 0.254 98 Y C 0.884 176.774 175.900 -0.018 0.000 1.171 98 Y CA -0.453 57.644 58.100 -0.006 0.000 1.238 98 Y CB 0.448 38.906 38.460 -0.004 0.000 1.148 98 Y HN -0.064 nan 8.280 nan 0.000 0.525 99 I N 1.889 122.499 120.570 0.066 0.000 2.291 99 I HA 0.108 4.279 4.170 0.002 0.000 0.292 99 I C 0.031 176.137 176.117 -0.018 0.000 1.064 99 I CA -0.124 61.186 61.300 0.017 0.000 1.269 99 I CB 0.586 38.583 38.000 -0.004 0.000 1.418 99 I HN 0.079 nan 8.210 nan 0.000 0.485 100 T N 2.084 116.627 114.554 -0.018 0.000 3.253 100 T HA 0.336 4.687 4.350 0.002 0.000 0.391 100 T C 0.405 175.068 174.700 -0.061 0.000 1.527 100 T CA -0.832 61.247 62.100 -0.035 0.000 1.268 100 T CB 0.374 69.236 68.868 -0.010 0.000 1.126 100 T HN 0.506 nan 8.240 nan 0.000 0.620 101 K N 0.829 121.165 120.400 -0.106 0.000 2.374 101 K HA 0.289 4.610 4.320 0.002 0.000 0.196 101 K C 0.256 176.701 176.600 -0.258 0.000 1.023 101 K CA -0.247 55.942 56.287 -0.163 0.000 1.103 101 K CB 0.175 32.567 32.500 -0.179 0.000 0.848 101 K HN 0.571 nan 8.250 nan 0.000 0.528 102 c N -0.106 118.358 118.600 -0.228 0.000 2.803 102 c HA 0.575 5.146 4.570 0.002 0.000 0.389 102 c C 0.180 174.216 174.090 -0.089 0.000 1.433 102 c CA -0.665 55.484 56.329 -0.300 0.000 1.714 102 c CB 1.728 44.041 42.510 -0.329 0.000 2.106 102 c HN 0.399 nan 8.230 nan 0.000 0.480 103 S N 0.170 115.878 115.700 0.012 0.000 2.618 103 S HA 0.946 5.417 4.470 0.002 0.000 0.277 103 S C -1.219 173.470 174.600 0.148 0.000 1.138 103 S CA -0.578 57.672 58.200 0.083 0.000 0.844 103 S CB 1.621 64.838 63.200 0.029 0.000 1.127 103 S HN 1.113 nan 8.310 nan 0.000 0.474 104 L N -1.893 119.427 121.223 0.163 0.000 2.892 104 L HA 0.791 5.132 4.340 0.002 0.000 0.269 104 L C -1.967 175.048 176.870 0.241 0.000 1.058 104 L CA -1.087 53.852 54.840 0.164 0.000 0.923 104 L CB 0.647 42.760 42.059 0.090 0.000 1.518 104 L HN 0.750 nan 8.230 nan 0.000 0.402 105 L N 1.022 122.389 121.223 0.239 0.000 2.342 105 L HA 0.779 5.120 4.340 0.002 0.000 0.271 105 L C -0.696 176.287 176.870 0.189 0.000 1.008 105 L CA -0.739 54.296 54.840 0.325 0.000 0.818 105 L CB 2.045 44.373 42.059 0.449 0.000 1.296 105 L HN 0.810 nan 8.230 nan 0.000 0.427 106 K N 0.990 121.362 120.400 -0.047 0.000 2.426 106 K HA 0.373 4.694 4.320 0.002 0.000 0.251 106 K C -0.147 175.956 176.600 -0.829 0.000 0.941 106 K CA -0.952 55.166 56.287 -0.281 0.000 0.808 106 K CB 2.775 35.018 32.500 -0.429 0.000 1.265 106 K HN 0.422 nan 8.250 nan 0.000 0.432 107 K N 1.225 120.992 120.400 -1.054 0.000 2.152 107 K HA -0.184 4.137 4.320 0.002 0.000 0.206 107 K C 0.787 177.055 176.600 -0.553 0.000 1.048 107 K CA 1.900 57.459 56.287 -1.214 0.000 0.933 107 K CB 0.109 32.307 32.500 -0.504 0.000 0.721 107 K HN 0.632 nan 8.250 nan 0.000 0.447 108 E N -0.308 119.683 120.200 -0.348 0.000 2.209 108 E HA -0.138 4.213 4.350 0.002 0.000 0.196 108 E C 1.181 177.692 176.600 -0.148 0.000 0.993 108 E CA 1.707 57.988 56.400 -0.197 0.000 0.819 108 E CB 0.030 29.639 29.700 -0.152 0.000 0.745 108 E HN 0.486 nan 8.360 nan 0.000 0.477 109 T N -4.030 110.422 114.554 -0.171 0.000 3.228 109 T HA 0.452 4.803 4.350 0.002 0.000 0.278 109 T C 1.201 175.868 174.700 -0.055 0.000 1.014 109 T CA -0.089 61.984 62.100 -0.045 0.000 0.904 109 T CB 0.559 69.491 68.868 0.106 0.000 1.110 109 T HN 0.201 nan 8.240 nan 0.000 0.541 110 G N 1.586 110.294 108.800 -0.153 0.000 2.160 110 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 110 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 110 G C 0.358 175.327 174.900 0.116 0.000 1.008 110 G CA -0.225 44.855 45.100 -0.035 0.000 0.724 110 G HN 0.750 nan 8.290 nan 0.000 0.514 111 F N -3.038 116.943 119.950 0.052 0.000 3.080 111 F HA -0.250 4.278 4.527 0.001 0.000 0.292 111 F C 1.830 177.699 175.800 0.115 0.000 0.891 111 F CA 1.283 59.328 58.000 0.075 0.000 1.086 111 F CB -1.037 37.975 39.000 0.019 0.000 1.095 111 F HN 0.383 nan 8.300 nan 0.000 0.633 112 R N 0.618 121.250 120.500 0.220 0.000 1.970 112 R HA 0.264 4.605 4.340 0.002 0.000 0.200 112 R C 0.990 177.387 176.300 0.160 0.000 1.457 112 R CA 0.385 56.589 56.100 0.174 0.000 1.139 112 R CB -0.238 30.112 30.300 0.084 0.000 0.977 112 R HN 0.201 nan 8.270 nan 0.000 0.477 113 K N 0.836 121.286 120.400 0.083 0.000 2.344 113 K HA -0.053 4.268 4.320 0.002 0.000 0.260 113 K C -0.294 176.403 176.600 0.162 0.000 0.988 113 K CA 0.267 56.502 56.287 -0.087 0.000 0.909 113 K CB 0.197 32.575 32.500 -0.203 0.000 0.968 113 K HN 0.092 nan 8.250 nan 0.000 0.505 114 W N 1.539 122.802 121.300 -0.062 0.000 2.417 114 W HA 0.329 4.989 4.660 0.001 0.000 0.317 114 W C -0.405 176.029 176.519 -0.141 0.000 1.121 114 W CA -0.740 56.622 57.345 0.028 0.000 1.208 114 W CB -0.182 29.294 29.460 0.027 0.000 1.253 114 W HN 0.299 nan 8.180 nan 0.000 0.533 115 F N 1.383 121.456 119.950 0.204 0.000 2.532 115 F HA 0.441 4.970 4.527 0.002 0.000 0.321 115 F C 0.535 176.366 175.800 0.051 0.000 1.089 115 F CA -1.513 56.535 58.000 0.082 0.000 0.926 115 F CB 1.066 40.063 39.000 -0.004 0.000 1.168 115 F HN 0.087 nan 8.300 nan 0.000 0.459 116 V N 0.750 120.775 119.914 0.184 0.000 2.881 116 V HA 0.905 5.026 4.120 0.002 0.000 0.303 116 V C -0.165 175.975 176.094 0.078 0.000 1.070 116 V CA -0.458 61.898 62.300 0.093 0.000 1.074 116 V CB 0.756 32.608 31.823 0.048 0.000 1.012 116 V HN 1.078 nan 8.190 nan 0.000 0.482 117 A N 2.562 125.398 122.820 0.028 0.000 2.610 117 A HA 0.734 5.055 4.320 0.002 0.000 0.291 117 A C -0.264 177.309 177.584 -0.018 0.000 1.086 117 A CA -0.049 51.995 52.037 0.011 0.000 0.677 117 A CB 1.141 20.155 19.000 0.023 0.000 1.278 117 A HN 1.648 nan 8.150 nan 0.000 0.414 118 S N -0.739 114.949 115.700 -0.019 0.000 2.562 118 S HA 0.178 4.649 4.470 0.002 0.000 0.281 118 S C 0.909 175.502 174.600 -0.010 0.000 1.333 118 S CA 0.067 58.250 58.200 -0.029 0.000 1.052 118 S CB -0.029 63.151 63.200 -0.032 0.000 0.884 118 S HN 0.914 nan 8.310 nan 0.000 0.506 119 c N 4.396 122.978 118.600 -0.029 0.000 2.626 119 c HA 0.169 4.740 4.570 0.002 0.000 0.266 119 c C 1.907 176.028 174.090 0.052 0.000 1.317 119 c CA -0.194 56.138 56.329 0.005 0.000 1.716 119 c CB -2.080 40.389 42.510 -0.068 0.000 1.819 119 c HN 0.913 nan 8.230 nan 0.000 0.578 120 I N -0.577 120.009 120.570 0.026 0.000 3.883 120 I HA 0.357 4.528 4.170 0.002 0.000 0.326 120 I C 1.026 177.162 176.117 0.032 0.000 1.283 120 I CA 0.112 61.429 61.300 0.029 0.000 1.161 120 I CB -0.421 37.586 38.000 0.012 0.000 1.012 120 I HN 0.062 nan 8.210 nan 0.000 0.421 121 G N 1.719 110.543 108.800 0.040 0.000 2.467 121 G HA2 0.347 4.308 3.960 0.002 0.000 0.257 121 G HA3 0.347 4.308 3.960 0.002 0.000 0.257 121 G C -0.629 174.296 174.900 0.042 0.000 1.227 121 G CA -0.636 44.489 45.100 0.041 0.000 0.835 121 G HN 0.305 nan 8.290 nan 0.000 0.556 122 K N 1.615 122.030 120.400 0.024 0.000 2.316 122 K HA 0.454 4.775 4.320 0.002 0.000 0.267 122 K C -0.156 176.425 176.600 -0.031 0.000 1.025 122 K CA -0.201 56.086 56.287 0.000 0.000 0.896 122 K CB 1.291 33.788 32.500 -0.006 0.000 1.124 122 K HN 0.597 nan 8.250 nan 0.000 0.451 123 I N -0.862 119.687 120.570 -0.036 0.000 3.279 123 I HA 0.601 4.772 4.170 0.002 0.000 0.315 123 I C -2.966 173.090 176.117 -0.100 0.000 1.187 123 I CA -3.371 57.862 61.300 -0.110 0.000 0.953 123 I CB 2.062 40.070 38.000 0.014 0.000 1.279 123 I HN 0.173 nan 8.210 nan 0.000 0.465 124 P HA 0.347 nan 4.420 nan 0.000 0.273 124 P C -1.323 176.017 177.300 0.068 0.000 1.250 124 P CA 0.145 63.107 63.100 -0.230 0.000 0.793 124 P CB 0.264 31.755 31.700 -0.348 0.000 1.011 125 F N -2.402 117.488 119.950 -0.101 0.000 2.693 125 F HA 0.622 5.150 4.527 0.002 0.000 0.309 125 F C -1.662 174.155 175.800 0.028 0.000 1.129 125 F CA -1.474 56.498 58.000 -0.047 0.000 0.948 125 F CB 0.718 39.663 39.000 -0.090 0.000 1.315 125 F HN 0.188 nan 8.300 nan 0.000 0.447 126 V N 1.779 121.819 119.914 0.210 0.000 2.513 126 V HA 0.735 4.856 4.120 0.002 0.000 0.299 126 V C -0.796 175.509 176.094 0.353 0.000 1.035 126 V CA -0.553 61.853 62.300 0.176 0.000 0.889 126 V CB 1.050 32.928 31.823 0.092 0.000 0.988 126 V HN 1.134 nan 8.190 nan 0.000 0.440 127 c N 5.596 124.449 118.600 0.422 0.000 2.349 127 c HA 0.791 5.362 4.570 0.002 0.000 0.361 127 c C -0.081 174.320 174.090 0.519 0.000 1.189 127 c CA -0.598 56.037 56.329 0.510 0.000 2.155 127 c CB 1.227 44.160 42.510 0.706 0.000 2.336 127 c HN 1.047 nan 8.230 nan 0.000 0.540 128 K N 1.113 121.801 120.400 0.480 0.000 2.543 128 K HA 0.671 4.992 4.320 0.002 0.000 0.255 128 K C -1.631 175.199 176.600 0.384 0.000 0.934 128 K CA -0.317 56.141 56.287 0.284 0.000 0.810 128 K CB 1.586 34.057 32.500 -0.049 0.000 1.315 128 K HN 0.763 nan 8.250 nan 0.000 0.433 129 F N 0.856 120.863 119.950 0.095 0.000 2.713 129 F HA 0.643 5.171 4.527 0.002 0.000 0.311 129 F C -3.110 172.767 175.800 0.129 0.000 1.141 129 F CA -2.186 55.871 58.000 0.094 0.000 0.939 129 F CB 1.670 40.657 39.000 -0.021 0.000 1.325 129 F HN 0.242 nan 8.300 nan 0.000 0.453 130 P HA 0.325 nan 4.420 nan 0.000 0.300 130 P C -2.878 174.360 177.300 -0.103 0.000 1.356 130 P CA -1.463 61.536 63.100 -0.168 0.000 0.823 130 P CB 1.404 33.038 31.700 -0.110 0.000 0.934 131 P HA 0.134 nan 4.420 nan 0.000 0.272 131 P C -0.374 176.908 177.300 -0.030 0.000 1.223 131 P CA 0.060 63.112 63.100 -0.081 0.000 0.784 131 P CB 1.065 32.656 31.700 -0.181 0.000 0.923 132 Q N 0.149 119.953 119.800 0.006 0.000 2.230 132 Q HA 0.503 4.844 4.340 0.002 0.000 0.248 132 Q C -0.435 175.549 176.000 -0.026 0.000 0.915 132 Q CA -0.439 55.359 55.803 -0.008 0.000 0.900 132 Q CB 1.520 30.260 28.738 0.003 0.000 1.229 132 Q HN 0.476 nan 8.270 nan 0.000 0.439 133 C N 0.000 119.284 119.300 -0.026 0.000 2.653 133 C HA 0.000 4.461 4.460 0.002 0.000 0.325 133 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 133 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568