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 1s8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N -0.409 119.800 120.200 0.014 0.000 2.195 2 E HA 0.322 4.672 4.350 0.000 0.000 0.153 2 E C -1.437 175.173 176.600 0.015 0.000 0.856 2 E CA 0.169 56.582 56.400 0.021 0.000 1.326 2 E CB 0.609 30.320 29.700 0.018 0.000 1.891 2 E HN 0.705 nan 8.360 nan 0.000 0.660 3 L N 0.551 121.781 121.223 0.012 0.000 2.333 3 L HA 0.622 4.962 4.340 0.000 0.000 0.269 3 L C 0.231 177.118 176.870 0.028 0.000 1.010 3 L CA -0.537 54.309 54.840 0.011 0.000 0.818 3 L CB 1.940 43.998 42.059 -0.001 0.000 1.306 3 L HN -0.096 nan 8.230 nan 0.000 0.430 4 T N -0.645 113.934 114.554 0.042 0.000 2.604 4 T HA 0.567 4.917 4.350 0.000 0.000 0.267 4 T C -0.858 173.875 174.700 0.055 0.000 0.923 4 T CA -0.180 61.951 62.100 0.053 0.000 1.077 4 T CB 2.116 71.028 68.868 0.072 0.000 1.392 4 T HN 0.615 nan 8.240 nan 0.000 0.531 5 T N 1.148 115.736 114.554 0.058 0.000 2.893 5 T HA 0.688 5.038 4.350 0.000 0.000 0.293 5 T C -1.149 173.586 174.700 0.060 0.000 1.027 5 T CA -0.585 61.548 62.100 0.054 0.000 0.988 5 T CB 1.612 70.503 68.868 0.039 0.000 1.043 5 T HN 0.601 nan 8.240 nan 0.000 0.461 6 R N 0.920 121.457 120.500 0.060 0.000 2.744 6 R HA 0.662 5.002 4.340 0.000 0.000 0.279 6 R C -1.305 175.018 176.300 0.040 0.000 0.977 6 R CA -0.508 55.623 56.100 0.052 0.000 0.906 6 R CB 1.623 31.962 30.300 0.066 0.000 1.197 6 R HN 0.603 nan 8.270 nan 0.000 0.463 7 T N 4.760 119.331 114.554 0.028 0.000 2.770 7 T HA 0.362 4.713 4.350 0.000 0.000 0.283 7 T C -0.257 174.458 174.700 0.024 0.000 0.988 7 T CA -0.571 61.544 62.100 0.025 0.000 0.957 7 T CB 0.659 69.538 68.868 0.019 0.000 0.930 7 T HN 0.321 nan 8.240 nan 0.000 0.443 8 L N 6.590 127.830 121.223 0.028 0.000 2.319 8 L HA 0.338 4.678 4.340 0.000 0.000 0.280 8 L C -1.702 175.185 176.870 0.027 0.000 1.099 8 L CA -2.035 52.822 54.840 0.029 0.000 0.828 8 L CB 0.361 42.434 42.059 0.024 0.000 1.150 8 L HN 0.325 nan 8.230 nan 0.000 0.442 9 P HA 0.015 nan 4.420 nan 0.000 0.272 9 P C 0.229 177.536 177.300 0.013 0.000 1.240 9 P CA -0.248 62.875 63.100 0.038 0.000 0.791 9 P CB 1.125 32.871 31.700 0.077 0.000 0.978 10 A N 2.662 125.485 122.820 0.004 0.000 1.902 10 A HA -0.158 4.162 4.320 0.000 0.000 0.217 10 A C 1.591 179.175 177.584 -0.001 0.000 1.181 10 A CA 1.110 53.144 52.037 -0.005 0.000 0.623 10 A CB -0.680 18.314 19.000 -0.009 0.000 0.818 10 A HN 0.539 nan 8.150 nan 0.000 0.443 11 R N 1.383 121.866 120.500 -0.029 0.000 2.308 11 R HA 0.132 4.472 4.340 0.000 0.000 0.325 11 R C -0.743 175.571 176.300 0.023 0.000 1.161 11 R CA -0.358 55.709 56.100 -0.054 0.000 1.022 11 R CB 0.221 30.440 30.300 -0.135 0.000 1.091 11 R HN 0.173 nan 8.270 nan 0.000 0.497 12 K N 2.831 123.367 120.400 0.227 0.000 2.237 12 K HA 0.080 4.400 4.320 0.000 0.000 0.270 12 K C -0.472 176.097 176.600 -0.052 0.000 1.015 12 K CA -0.286 55.992 56.287 -0.013 0.000 0.949 12 K CB 0.735 33.062 32.500 -0.288 0.000 0.976 12 K HN 0.534 nan 8.250 nan 0.000 0.472 13 H N 1.647 120.756 119.070 0.065 0.000 2.690 13 H HA 0.321 4.877 4.556 0.000 0.000 0.289 13 H C -0.143 175.230 175.328 0.074 0.000 1.089 13 H CA -0.207 55.923 56.048 0.136 0.000 1.299 13 H CB 0.101 29.882 29.762 0.032 0.000 1.405 13 H HN 0.290 nan 8.280 nan 0.000 0.463 14 I N 2.319 123.028 120.570 0.231 0.000 2.336 14 I HA 0.455 4.625 4.170 0.000 0.000 0.292 14 I C 0.194 176.431 176.117 0.199 0.000 0.991 14 I CA -0.924 60.477 61.300 0.169 0.000 1.227 14 I CB 1.458 39.552 38.000 0.157 0.000 1.366 14 I HN 0.558 nan 8.210 nan 0.000 0.466 15 A N 7.927 130.804 122.820 0.095 0.000 2.292 15 A HA 0.786 5.106 4.320 0.000 0.000 0.319 15 A C -0.649 176.955 177.584 0.032 0.000 1.206 15 A CA -0.458 51.621 52.037 0.071 0.000 0.835 15 A CB 0.583 19.566 19.000 -0.028 0.000 1.164 15 A HN 0.721 nan 8.150 nan 0.000 0.505 16 L N 3.371 124.615 121.223 0.035 0.000 2.319 16 L HA 0.611 4.951 4.340 0.000 0.000 0.281 16 L C -1.029 175.823 176.870 -0.030 0.000 1.005 16 L CA -0.677 54.155 54.840 -0.012 0.000 0.828 16 L CB 1.715 43.792 42.059 0.031 0.000 1.227 16 L HN 0.435 nan 8.230 nan 0.000 0.415 17 V N 2.234 122.118 119.914 -0.051 0.000 2.686 17 V HA 0.865 4.985 4.120 0.000 0.000 0.306 17 V C -0.492 175.709 176.094 0.179 0.000 1.065 17 V CA -0.517 61.776 62.300 -0.012 0.000 0.894 17 V CB 1.924 33.576 31.823 -0.284 0.000 1.004 17 V HN 0.826 nan 8.190 nan 0.000 0.424 18 A N 2.480 125.435 122.820 0.224 0.000 2.520 18 A HA 0.751 5.071 4.320 0.000 0.000 0.298 18 A C -0.903 176.915 177.584 0.390 0.000 1.051 18 A CA -0.592 51.630 52.037 0.309 0.000 0.690 18 A CB 1.048 20.182 19.000 0.223 0.000 1.281 18 A HN 0.952 nan 8.150 nan 0.000 0.402 19 H N 0.750 120.008 119.070 0.314 0.000 2.615 19 H HA 0.058 4.614 4.556 0.000 0.000 0.363 19 H C 0.276 175.726 175.328 0.203 0.000 1.148 19 H CA -0.584 55.616 56.048 0.253 0.000 1.401 19 H CB 1.040 30.943 29.762 0.236 0.000 1.461 19 H HN 0.777 nan 8.280 nan 0.000 0.588 20 D N 1.152 121.727 120.400 0.292 0.000 2.126 20 D HA -0.189 4.451 4.640 0.000 0.000 0.190 20 D C 1.644 178.034 176.300 0.150 0.000 1.001 20 D CA 1.718 55.830 54.000 0.188 0.000 0.841 20 D CB -0.295 40.593 40.800 0.146 0.000 0.949 20 D HN 0.604 nan 8.370 nan 0.000 0.446 21 H N -1.408 117.726 119.070 0.107 0.000 2.545 21 H HA 0.069 4.625 4.556 0.000 0.000 0.282 21 H C 1.504 176.875 175.328 0.071 0.000 1.020 21 H CA 0.502 56.592 56.048 0.070 0.000 1.243 21 H CB 0.007 29.794 29.762 0.041 0.000 1.377 21 H HN 0.183 nan 8.280 nan 0.000 0.581 22 C N -0.547 118.880 119.300 0.211 0.000 3.183 22 C HA 0.161 4.622 4.460 0.000 0.000 0.285 22 C C 2.039 177.161 174.990 0.220 0.000 1.313 22 C CA -0.599 58.524 59.018 0.175 0.000 1.711 22 C CB -0.101 27.741 27.740 0.170 0.000 2.135 22 C HN 0.498 nan 8.230 nan 0.000 0.651 23 K N 1.278 121.785 120.400 0.178 0.000 2.057 23 K HA -0.168 4.153 4.320 0.000 0.000 0.207 23 K C 2.616 179.302 176.600 0.144 0.000 1.049 23 K CA 1.927 58.309 56.287 0.158 0.000 0.931 23 K CB -0.161 32.410 32.500 0.118 0.000 0.714 23 K HN 0.599 nan 8.250 nan 0.000 0.440 24 Q N 0.434 120.301 119.800 0.112 0.000 2.084 24 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 24 Q C 2.317 178.404 176.000 0.145 0.000 0.978 24 Q CA 2.456 58.319 55.803 0.101 0.000 0.844 24 Q CB -1.291 27.484 28.738 0.062 0.000 0.898 24 Q HN 0.504 nan 8.270 nan 0.000 0.426 25 M N 0.064 119.764 119.600 0.167 0.000 2.080 25 M HA 0.184 4.664 4.480 0.000 0.000 0.260 25 M C 2.552 179.074 176.300 0.370 0.000 1.068 25 M CA 2.284 57.714 55.300 0.216 0.000 1.109 25 M CB -1.209 31.470 32.600 0.132 0.000 1.342 25 M HN 0.633 nan 8.290 nan 0.000 0.405 26 L N -0.013 121.448 121.223 0.397 0.000 2.056 26 L HA -0.149 4.191 4.340 0.000 0.000 0.207 26 L C 2.469 179.510 176.870 0.286 0.000 1.078 26 L CA 1.956 56.974 54.840 0.297 0.000 0.749 26 L CB -0.507 41.605 42.059 0.087 0.000 0.901 26 L HN 0.499 nan 8.230 nan 0.000 0.433 27 M N -0.932 118.795 119.600 0.212 0.000 2.065 27 M HA -0.195 4.285 4.480 0.000 0.000 0.259 27 M C 2.434 178.844 176.300 0.184 0.000 1.069 27 M CA 1.896 57.296 55.300 0.167 0.000 1.110 27 M CB -1.597 31.073 32.600 0.118 0.000 1.328 27 M HN 0.280 nan 8.290 nan 0.000 0.405 28 S N -0.435 115.383 115.700 0.198 0.000 2.353 28 S HA -0.215 4.256 4.470 0.000 0.000 0.222 28 S C 1.523 176.270 174.600 0.245 0.000 1.035 28 S CA 1.493 59.801 58.200 0.181 0.000 1.025 28 S CB -0.627 62.677 63.200 0.173 0.000 0.902 28 S HN 0.620 nan 8.310 nan 0.000 0.440 29 W N 2.336 123.732 121.300 0.160 0.000 2.318 29 W HA -0.206 4.454 4.660 0.000 0.000 0.313 29 W C 2.073 178.736 176.519 0.240 0.000 1.221 29 W CA 1.371 58.849 57.345 0.222 0.000 1.266 29 W CB -0.729 28.859 29.460 0.214 0.000 1.150 29 W HN 0.019 nan 8.180 nan 0.000 0.496 30 V N 0.922 121.015 119.914 0.298 0.000 2.332 30 V HA -0.334 3.786 4.120 0.000 0.000 0.248 30 V C 2.167 178.251 176.094 -0.017 0.000 1.055 30 V CA 2.458 64.806 62.300 0.080 0.000 1.038 30 V CB -0.973 30.946 31.823 0.161 0.000 0.651 30 V HN 0.239 nan 8.190 nan 0.000 0.450 31 E N -0.050 120.165 120.200 0.025 0.000 2.077 31 E HA -0.217 4.133 4.350 0.000 0.000 0.193 31 E C 2.376 178.921 176.600 -0.092 0.000 0.989 31 E CA 1.151 57.541 56.400 -0.017 0.000 0.800 31 E CB -0.230 29.475 29.700 0.009 0.000 0.746 31 E HN 0.553 nan 8.360 nan 0.000 0.452 32 R N 0.063 120.480 120.500 -0.138 0.000 2.237 32 R HA -0.070 4.270 4.340 0.000 0.000 0.219 32 R C 0.635 176.581 176.300 -0.590 0.000 1.080 32 R CA 0.877 56.783 56.100 -0.323 0.000 0.995 32 R CB -0.071 30.021 30.300 -0.347 0.000 0.875 32 R HN 0.324 nan 8.270 nan 0.000 0.462 33 H N -1.146 117.717 119.070 -0.344 0.000 2.567 33 H HA 0.131 4.687 4.556 0.000 0.000 0.267 33 H C 1.165 176.353 175.328 -0.233 0.000 1.148 33 H CA -0.325 55.504 56.048 -0.366 0.000 1.031 33 H CB 0.580 29.937 29.762 -0.675 0.000 1.691 33 H HN 0.093 nan 8.280 nan 0.000 0.588 34 Q N 1.294 121.040 119.800 -0.089 0.000 2.112 34 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 34 Q C -0.806 175.181 176.000 -0.020 0.000 0.987 34 Q CA 1.787 57.564 55.803 -0.042 0.000 0.858 34 Q CB -0.363 28.352 28.738 -0.039 0.000 0.905 34 Q HN 0.359 nan 8.270 nan 0.000 0.420 35 P HA -0.204 nan 4.420 nan 0.000 0.214 35 P C 1.218 178.530 177.300 0.021 0.000 1.163 35 P CA 1.088 64.179 63.100 -0.015 0.000 0.889 35 P CB -0.109 31.571 31.700 -0.034 0.000 0.790 36 L N -1.179 120.072 121.223 0.047 0.000 2.072 36 L HA -0.056 4.284 4.340 0.000 0.000 0.205 36 L C 2.170 179.178 176.870 0.230 0.000 1.079 36 L CA 1.610 56.532 54.840 0.136 0.000 0.752 36 L CB -1.351 40.801 42.059 0.156 0.000 0.906 36 L HN -0.138 nan 8.230 nan 0.000 0.436 37 L N -0.559 120.758 121.223 0.157 0.000 2.187 37 L HA -0.212 4.128 4.340 0.000 0.000 0.213 37 L C 2.345 179.305 176.870 0.151 0.000 1.100 37 L CA 1.235 56.186 54.840 0.185 0.000 0.765 37 L CB -0.649 41.453 42.059 0.072 0.000 0.904 37 L HN 0.383 nan 8.230 nan 0.000 0.437 38 E N -0.130 120.115 120.200 0.075 0.000 2.338 38 E HA -0.212 4.138 4.350 0.000 0.000 0.197 38 E C 1.791 178.387 176.600 -0.007 0.000 1.007 38 E CA 0.631 57.047 56.400 0.027 0.000 0.849 38 E CB 0.021 29.723 29.700 0.004 0.000 0.774 38 E HN 0.614 nan 8.360 nan 0.000 0.506 39 Q N -0.493 119.290 119.800 -0.028 0.000 2.403 39 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 39 Q C 0.331 176.106 176.000 -0.375 0.000 0.932 39 Q CA 0.357 56.045 55.803 -0.191 0.000 0.945 39 Q CB 0.415 29.008 28.738 -0.242 0.000 1.045 39 Q HN 0.271 nan 8.270 nan 0.000 0.511 40 H N -1.018 118.042 119.070 -0.017 0.000 2.812 40 H HA 0.383 4.939 4.556 0.000 0.000 0.355 40 H C -0.656 174.636 175.328 -0.060 0.000 1.207 40 H CA -0.911 55.107 56.048 -0.051 0.000 1.217 40 H CB 1.600 31.356 29.762 -0.011 0.000 1.874 40 H HN -0.195 nan 8.280 nan 0.000 0.581 41 V N 2.946 122.886 119.914 0.042 0.000 2.407 41 V HA 0.226 4.346 4.120 0.000 0.000 0.278 41 V C 0.282 176.438 176.094 0.103 0.000 1.037 41 V CA -0.513 61.785 62.300 -0.003 0.000 0.900 41 V CB 0.751 32.532 31.823 -0.069 0.000 0.983 41 V HN 0.301 nan 8.190 nan 0.000 0.459 42 L N 5.456 126.679 121.223 0.001 0.000 2.317 42 L HA 0.659 4.999 4.340 0.000 0.000 0.281 42 L C -1.009 175.793 176.870 -0.113 0.000 1.024 42 L CA -0.609 54.265 54.840 0.057 0.000 0.810 42 L CB 1.420 43.507 42.059 0.046 0.000 1.240 42 L HN 0.503 nan 8.230 nan 0.000 0.427 43 Y N 0.988 121.312 120.300 0.040 0.000 2.570 43 Y HA 0.856 5.407 4.550 0.000 0.000 0.345 43 Y C 0.091 175.996 175.900 0.007 0.000 1.014 43 Y CA -0.827 57.287 58.100 0.022 0.000 1.063 43 Y CB 2.336 40.806 38.460 0.018 0.000 1.272 43 Y HN 0.675 nan 8.280 nan 0.000 0.477 44 A N -0.085 122.822 122.820 0.146 0.000 2.586 44 A HA 0.623 4.943 4.320 0.000 0.000 0.291 44 A C -0.644 176.966 177.584 0.045 0.000 1.062 44 A CA -0.637 51.442 52.037 0.070 0.000 0.666 44 A CB 0.292 19.323 19.000 0.052 0.000 1.281 44 A HN 0.726 nan 8.150 nan 0.000 0.421 45 T N -0.466 114.099 114.554 0.018 0.000 2.766 45 T HA 0.471 4.822 4.350 0.000 0.000 0.295 45 T C 1.634 176.352 174.700 0.029 0.000 1.024 45 T CA 0.245 62.353 62.100 0.014 0.000 1.018 45 T CB 0.521 69.392 68.868 0.005 0.000 1.002 45 T HN 1.834 nan 8.240 nan 0.000 0.532 46 G N 0.942 109.759 108.800 0.028 0.000 2.721 46 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 46 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 46 G C 1.517 176.438 174.900 0.034 0.000 1.265 46 G CA 1.652 46.769 45.100 0.029 0.000 0.796 46 G HN 0.795 nan 8.290 nan 0.000 0.620 47 T N 0.616 115.196 114.554 0.043 0.000 2.652 47 T HA -0.141 4.209 4.350 0.000 0.000 0.267 47 T C 2.560 177.291 174.700 0.051 0.000 1.039 47 T CA 2.009 64.138 62.100 0.047 0.000 1.153 47 T CB -0.862 68.040 68.868 0.058 0.000 0.863 47 T HN 0.323 nan 8.240 nan 0.000 0.428 48 T N 1.355 115.946 114.554 0.062 0.000 2.635 48 T HA -0.106 4.244 4.350 0.000 0.000 0.267 48 T C 2.286 177.016 174.700 0.050 0.000 1.040 48 T CA 1.547 63.685 62.100 0.064 0.000 1.156 48 T CB -1.096 67.814 68.868 0.069 0.000 0.863 48 T HN 0.548 nan 8.240 nan 0.000 0.430 49 G N 2.049 110.874 108.800 0.041 0.000 2.469 49 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 49 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 49 G C 1.659 176.574 174.900 0.025 0.000 1.150 49 G CA 0.861 45.980 45.100 0.031 0.000 0.763 49 G HN 0.435 nan 8.290 nan 0.000 0.561 50 N N 0.328 119.043 118.700 0.025 0.000 2.142 50 N HA -0.004 4.736 4.740 0.000 0.000 0.186 50 N C 2.400 177.924 175.510 0.024 0.000 1.023 50 N CA 0.774 53.836 53.050 0.020 0.000 0.852 50 N CB -0.240 38.259 38.487 0.019 0.000 0.998 50 N HN 0.282 nan 8.380 nan 0.000 0.424 51 L N 1.174 122.417 121.223 0.032 0.000 2.012 51 L HA -0.165 4.175 4.340 0.000 0.000 0.210 51 L C 2.317 179.209 176.870 0.036 0.000 1.073 51 L CA 1.097 55.958 54.840 0.035 0.000 0.748 51 L CB -0.503 41.583 42.059 0.045 0.000 0.891 51 L HN 0.116 nan 8.230 nan 0.000 0.431 52 I N -1.045 119.550 120.570 0.041 0.000 2.142 52 I HA -0.308 3.862 4.170 0.000 0.000 0.240 52 I C 2.845 178.979 176.117 0.029 0.000 1.078 52 I CA 1.410 62.736 61.300 0.043 0.000 1.343 52 I CB -0.423 37.608 38.000 0.051 0.000 1.046 52 I HN 0.184 nan 8.210 nan 0.000 0.405 53 S N 0.342 116.055 115.700 0.020 0.000 2.383 53 S HA -0.232 4.238 4.470 0.000 0.000 0.229 53 S C 2.423 177.028 174.600 0.009 0.000 1.030 53 S CA 1.920 60.126 58.200 0.010 0.000 1.002 53 S CB -0.282 62.919 63.200 0.002 0.000 0.829 53 S HN 0.506 nan 8.310 nan 0.000 0.467 54 R N 0.155 120.662 120.500 0.013 0.000 2.236 54 R HA 0.462 4.802 4.340 0.000 0.000 0.208 54 R C 2.125 178.432 176.300 0.013 0.000 1.036 54 R CA 1.434 57.540 56.100 0.011 0.000 1.001 54 R CB -1.210 29.097 30.300 0.013 0.000 0.896 54 R HN 0.553 nan 8.270 nan 0.000 0.464 55 A N -0.039 122.791 122.820 0.017 0.000 2.063 55 A HA 0.068 4.388 4.320 0.000 0.000 0.211 55 A C 2.266 179.859 177.584 0.014 0.000 1.177 55 A CA 1.688 53.736 52.037 0.018 0.000 0.759 55 A CB 0.139 19.155 19.000 0.027 0.000 0.857 55 A HN 0.582 nan 8.150 nan 0.000 0.468 56 T N -6.032 108.531 114.554 0.014 0.000 2.969 56 T HA 0.419 4.769 4.350 0.000 0.000 0.250 56 T C 1.437 176.139 174.700 0.003 0.000 1.021 56 T CA 1.186 63.291 62.100 0.008 0.000 1.003 56 T CB 0.361 69.237 68.868 0.012 0.000 1.040 56 T HN 1.619 nan 8.240 nan 0.000 0.492 57 G N 1.759 110.561 108.800 0.003 0.000 2.159 57 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 57 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 57 G C 0.042 174.939 174.900 -0.005 0.000 0.977 57 G CA 0.281 45.380 45.100 -0.002 0.000 0.652 57 G HN 0.574 nan 8.290 nan 0.000 0.531 58 M N 0.784 120.382 119.600 -0.002 0.000 2.255 58 M HA 0.412 4.892 4.480 0.000 0.000 0.336 58 M C 1.030 177.321 176.300 -0.014 0.000 1.135 58 M CA 0.509 55.806 55.300 -0.006 0.000 1.145 58 M CB 0.476 33.078 32.600 0.004 0.000 1.473 58 M HN 0.467 nan 8.290 nan 0.000 0.462 59 N N 1.835 120.520 118.700 -0.026 0.000 2.420 59 N HA 0.474 5.214 4.740 0.000 0.000 0.262 59 N C -1.091 174.382 175.510 -0.062 0.000 1.144 59 N CA -0.433 52.591 53.050 -0.044 0.000 0.952 59 N CB 0.269 38.725 38.487 -0.052 0.000 1.081 59 N HN 0.438 nan 8.380 nan 0.000 0.480 60 V N 2.291 122.167 119.914 -0.063 0.000 2.487 60 V HA 0.321 4.441 4.120 0.000 0.000 0.298 60 V C -0.034 175.993 176.094 -0.112 0.000 1.028 60 V CA -1.087 61.164 62.300 -0.081 0.000 0.860 60 V CB 1.400 33.206 31.823 -0.028 0.000 0.991 60 V HN 0.855 nan 8.190 nan 0.000 0.427 61 N N 3.394 121.965 118.700 -0.214 0.000 2.415 61 N HA 0.475 5.215 4.740 0.000 0.000 0.250 61 N C 0.042 175.515 175.510 -0.062 0.000 1.127 61 N CA -0.219 52.709 53.050 -0.203 0.000 0.945 61 N CB 0.997 39.199 38.487 -0.475 0.000 1.196 61 N HN 0.860 nan 8.380 nan 0.000 0.499 62 A N 3.498 126.304 122.820 -0.024 0.000 2.363 62 A HA 0.458 4.778 4.320 0.000 0.000 0.270 62 A C 0.347 177.946 177.584 0.025 0.000 1.121 62 A CA -0.336 51.707 52.037 0.011 0.000 0.800 62 A CB 0.478 19.482 19.000 0.006 0.000 1.052 62 A HN 0.564 nan 8.150 nan 0.000 0.493 63 M N 1.558 121.180 119.600 0.036 0.000 2.768 63 M HA 0.465 4.945 4.480 0.000 0.000 0.274 63 M C -0.070 176.242 176.300 0.020 0.000 1.076 63 M CA -0.617 54.702 55.300 0.031 0.000 0.928 63 M CB 0.138 32.759 32.600 0.035 0.000 1.596 63 M HN 0.498 nan 8.290 nan 0.000 0.546 64 L N 0.599 121.830 121.223 0.013 0.000 2.476 64 L HA 0.127 4.467 4.340 0.000 0.000 0.264 64 L C 0.827 177.706 176.870 0.015 0.000 1.224 64 L CA -0.094 54.754 54.840 0.013 0.000 0.821 64 L CB 0.712 42.776 42.059 0.008 0.000 1.101 64 L HN 0.693 nan 8.230 nan 0.000 0.488 65 S N 0.294 116.006 115.700 0.021 0.000 2.585 65 S HA 0.158 4.628 4.470 0.000 0.000 0.273 65 S C 1.220 175.838 174.600 0.030 0.000 1.339 65 S CA -0.045 58.174 58.200 0.031 0.000 1.028 65 S CB 1.345 64.566 63.200 0.035 0.000 0.906 65 S HN 0.738 nan 8.310 nan 0.000 0.528 66 G N 4.236 113.064 108.800 0.046 0.000 2.553 66 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 66 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 66 G C -1.092 173.837 174.900 0.048 0.000 1.195 66 G CA 1.067 46.199 45.100 0.052 0.000 0.779 66 G HN 0.675 nan 8.290 nan 0.000 0.577 67 P HA -0.032 nan 4.420 nan 0.000 0.221 67 P C 1.758 179.073 177.300 0.025 0.000 1.145 67 P CA 1.024 64.146 63.100 0.036 0.000 0.795 67 P CB 0.063 31.781 31.700 0.030 0.000 0.775 68 M N -2.703 116.911 119.600 0.023 0.000 2.495 68 M HA 0.334 4.814 4.480 0.000 0.000 0.237 68 M C 1.230 177.537 176.300 0.011 0.000 1.131 68 M CA 0.671 55.981 55.300 0.016 0.000 1.032 68 M CB -0.669 31.941 32.600 0.016 0.000 1.513 68 M HN 0.139 nan 8.290 nan 0.000 0.488 69 G N -0.748 108.059 108.800 0.010 0.000 2.227 69 G HA2 -0.166 3.794 3.960 0.000 0.000 0.168 69 G HA3 -0.166 3.794 3.960 0.000 0.000 0.168 69 G C 1.007 175.902 174.900 -0.008 0.000 1.006 69 G CA 0.056 45.157 45.100 0.002 0.000 0.684 69 G HN 0.469 nan 8.290 nan 0.000 0.489 70 G N 0.793 109.590 108.800 -0.005 0.000 2.442 70 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 70 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 70 G C 1.218 176.087 174.900 -0.051 0.000 1.141 70 G CA 1.865 46.953 45.100 -0.019 0.000 0.763 70 G HN 0.440 nan 8.290 nan 0.000 0.554 71 D N 0.361 120.727 120.400 -0.058 0.000 2.117 71 D HA -0.070 4.571 4.640 0.000 0.000 0.197 71 D C 2.700 178.950 176.300 -0.083 0.000 0.987 71 D CA 0.815 54.752 54.000 -0.106 0.000 0.829 71 D CB -0.248 40.508 40.800 -0.073 0.000 0.961 71 D HN 0.401 nan 8.370 nan 0.000 0.460 72 Q N 0.150 119.922 119.800 -0.048 0.000 2.167 72 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 72 Q C 2.172 178.140 176.000 -0.053 0.000 0.970 72 Q CA 0.750 56.528 55.803 -0.041 0.000 0.855 72 Q CB -0.071 28.653 28.738 -0.023 0.000 0.911 72 Q HN 0.457 nan 8.270 nan 0.000 0.438 73 Q N 0.016 119.786 119.800 -0.050 0.000 2.084 73 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 73 Q C 2.273 178.224 176.000 -0.081 0.000 0.978 73 Q CA 1.424 57.196 55.803 -0.053 0.000 0.844 73 Q CB -0.030 28.689 28.738 -0.032 0.000 0.898 73 Q HN 0.189 nan 8.270 nan 0.000 0.426 74 V N 0.529 120.387 119.914 -0.092 0.000 2.295 74 V HA -0.217 3.903 4.120 0.000 0.000 0.246 74 V C 2.262 178.277 176.094 -0.133 0.000 1.049 74 V CA 2.014 64.239 62.300 -0.125 0.000 1.024 74 V CB -1.236 30.498 31.823 -0.149 0.000 0.648 74 V HN 0.550 nan 8.190 nan 0.000 0.447 75 G N -0.471 108.264 108.800 -0.107 0.000 2.442 75 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 75 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 75 G C 1.752 176.586 174.900 -0.110 0.000 1.141 75 G CA 1.133 46.182 45.100 -0.085 0.000 0.763 75 G HN 0.619 nan 8.290 nan 0.000 0.554 76 A N 0.633 123.385 122.820 -0.113 0.000 1.877 76 A HA 0.109 4.429 4.320 0.000 0.000 0.216 76 A C 2.428 179.891 177.584 -0.200 0.000 1.186 76 A CA 1.233 53.189 52.037 -0.136 0.000 0.620 76 A CB -0.426 18.512 19.000 -0.103 0.000 0.822 76 A HN 0.346 nan 8.150 nan 0.000 0.443 77 L N -0.586 120.518 121.223 -0.199 0.000 2.083 77 L HA -0.184 4.156 4.340 0.000 0.000 0.209 77 L C 2.462 179.145 176.870 -0.311 0.000 1.083 77 L CA 1.122 55.809 54.840 -0.255 0.000 0.752 77 L CB -0.524 41.370 42.059 -0.275 0.000 0.899 77 L HN 0.398 nan 8.230 nan 0.000 0.433 78 I N -0.353 120.050 120.570 -0.280 0.000 2.202 78 I HA -0.278 3.892 4.170 0.000 0.000 0.242 78 I C 2.795 178.584 176.117 -0.548 0.000 1.091 78 I CA 1.581 62.702 61.300 -0.300 0.000 1.368 78 I CB -0.308 37.596 38.000 -0.160 0.000 1.058 78 I HN 0.335 nan 8.210 nan 0.000 0.410 79 S N 0.271 115.615 115.700 -0.594 0.000 2.419 79 S HA -0.192 4.278 4.470 0.000 0.000 0.233 79 S C 1.601 175.601 174.600 -1.000 0.000 1.016 79 S CA 1.122 58.687 58.200 -1.058 0.000 0.974 79 S CB -0.485 62.453 63.200 -0.437 0.000 0.786 79 S HN 0.497 nan 8.310 nan 0.000 0.492 80 E N 0.833 120.675 120.200 -0.597 0.000 2.476 80 E HA 0.290 4.640 4.350 0.000 0.000 0.191 80 E C 1.065 177.405 176.600 -0.434 0.000 1.064 80 E CA 0.136 56.258 56.400 -0.462 0.000 0.866 80 E CB -0.270 29.245 29.700 -0.309 0.000 0.952 80 E HN 0.713 nan 8.360 nan 0.000 0.492 81 G N 2.013 110.510 108.800 -0.504 0.000 2.198 81 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 81 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 81 G C 0.692 175.408 174.900 -0.307 0.000 1.025 81 G CA 0.663 45.545 45.100 -0.363 0.000 0.769 81 G HN 0.284 nan 8.290 nan 0.000 0.507 82 K N -0.919 119.273 120.400 -0.347 0.000 2.358 82 K HA 0.331 4.651 4.320 0.000 0.000 0.197 82 K C 0.525 176.845 176.600 -0.465 0.000 1.025 82 K CA 0.048 56.086 56.287 -0.415 0.000 1.104 82 K CB 0.826 33.102 32.500 -0.372 0.000 0.855 82 K HN 0.339 nan 8.250 nan 0.000 0.531 83 I N 1.567 121.935 120.570 -0.337 0.000 2.436 83 I HA 0.100 4.270 4.170 0.000 0.000 0.289 83 I C 0.034 176.081 176.117 -0.116 0.000 1.010 83 I CA -0.209 60.940 61.300 -0.252 0.000 1.098 83 I CB 1.806 39.653 38.000 -0.255 0.000 1.266 83 I HN -0.016 nan 8.210 nan 0.000 0.434 84 D N 4.307 124.696 120.400 -0.019 0.000 2.380 84 D HA 0.128 4.768 4.640 0.000 0.000 0.212 84 D C 0.319 176.636 176.300 0.028 0.000 1.021 84 D CA 0.909 54.917 54.000 0.014 0.000 0.884 84 D CB 1.480 42.309 40.800 0.049 0.000 1.001 84 D HN 0.172 nan 8.370 nan 0.000 0.506 85 V N 1.414 121.350 119.914 0.037 0.000 2.841 85 V HA 0.371 4.491 4.120 0.000 0.000 0.310 85 V C -1.186 174.939 176.094 0.053 0.000 1.090 85 V CA -0.982 61.359 62.300 0.068 0.000 0.930 85 V CB 3.012 34.906 31.823 0.118 0.000 1.014 85 V HN -0.074 nan 8.190 nan 0.000 0.425 86 L N 5.533 126.789 121.223 0.055 0.000 2.349 86 L HA 0.680 5.020 4.340 0.000 0.000 0.278 86 L C -1.075 175.818 176.870 0.039 0.000 0.996 86 L CA -0.097 54.765 54.840 0.037 0.000 0.825 86 L CB 1.482 43.566 42.059 0.041 0.000 1.243 86 L HN 0.467 nan 8.230 nan 0.000 0.412 87 I N 6.481 127.040 120.570 -0.017 0.000 2.371 87 I HA 0.276 4.446 4.170 0.000 0.000 0.282 87 I C -0.851 175.241 176.117 -0.042 0.000 1.031 87 I CA -0.117 61.099 61.300 -0.141 0.000 1.180 87 I CB 0.600 38.373 38.000 -0.378 0.000 1.336 87 I HN 0.608 nan 8.210 nan 0.000 0.467 88 F N 6.624 126.538 119.950 -0.059 0.000 2.434 88 F HA 0.445 4.972 4.527 0.000 0.000 0.367 88 F C -0.567 175.398 175.800 0.276 0.000 1.093 88 F CA -0.719 57.308 58.000 0.046 0.000 1.085 88 F CB 0.755 39.797 39.000 0.069 0.000 1.322 88 F HN 0.253 nan 8.300 nan 0.000 0.452 89 F N 7.084 127.139 119.950 0.175 0.000 2.567 89 F HA 0.077 4.604 4.527 0.000 0.000 0.352 89 F C 0.343 176.000 175.800 -0.239 0.000 1.229 89 F CA -0.881 57.063 58.000 -0.094 0.000 1.228 89 F CB 0.125 39.083 39.000 -0.069 0.000 1.568 89 F HN 0.453 nan 8.300 nan 0.000 0.634 90 W N 2.502 123.439 121.300 -0.604 0.000 2.303 90 W HA 0.266 4.926 4.660 0.000 0.000 0.334 90 W C -0.568 175.761 176.519 -0.317 0.000 1.197 90 W CA -1.053 55.716 57.345 -0.960 0.000 1.262 90 W CB 0.378 29.064 29.460 -1.290 0.000 1.153 90 W HN 0.233 nan 8.180 nan 0.000 0.596 91 D N 4.015 124.505 120.400 0.151 0.000 2.339 91 D HA 0.145 4.785 4.640 0.000 0.000 0.241 91 D C -1.178 175.029 176.300 -0.154 0.000 1.183 91 D CA -2.296 51.715 54.000 0.018 0.000 0.859 91 D CB 1.429 42.363 40.800 0.223 0.000 1.067 91 D HN 0.124 nan 8.370 nan 0.000 0.484 92 P HA 0.044 nan 4.420 nan 0.000 0.249 92 P C 0.838 178.027 177.300 -0.185 0.000 1.229 92 P CA 0.255 63.043 63.100 -0.520 0.000 0.788 92 P CB 0.492 31.752 31.700 -0.734 0.000 1.072 93 L N -1.383 119.749 121.223 -0.152 0.000 2.959 93 L HA 0.337 4.677 4.340 0.000 0.000 0.259 93 L C 0.139 176.946 176.870 -0.105 0.000 1.185 93 L CA 0.051 54.824 54.840 -0.111 0.000 0.998 93 L CB 0.031 42.016 42.059 -0.123 0.000 1.337 93 L HN -0.124 nan 8.230 nan 0.000 0.555 94 N N 0.810 119.464 118.700 -0.076 0.000 2.336 94 N HA 0.433 5.173 4.740 0.000 0.000 0.290 94 N C -0.715 174.790 175.510 -0.008 0.000 1.058 94 N CA -0.208 52.789 53.050 -0.089 0.000 0.865 94 N CB 2.648 41.011 38.487 -0.207 0.000 1.581 94 N HN -0.060 nan 8.380 nan 0.000 0.480 95 A N 1.567 124.381 122.820 -0.011 0.000 2.409 95 A HA 0.445 4.765 4.320 0.000 0.000 0.262 95 A C 0.017 177.598 177.584 -0.005 0.000 1.113 95 A CA -0.193 51.853 52.037 0.015 0.000 0.790 95 A CB 0.510 19.514 19.000 0.007 0.000 1.046 95 A HN 0.393 nan 8.150 nan 0.000 0.496 96 V N 4.969 124.887 119.914 0.007 0.000 2.769 96 V HA 0.474 4.594 4.120 0.000 0.000 0.312 96 V C -1.373 174.721 176.094 -0.000 0.000 1.061 96 V CA -1.548 60.734 62.300 -0.030 0.000 0.931 96 V CB 2.218 33.975 31.823 -0.111 0.000 1.010 96 V HN 0.894 nan 8.190 nan 0.000 0.433 97 P HA -0.146 nan 4.420 nan 0.000 0.217 97 P C 0.635 177.946 177.300 0.019 0.000 1.151 97 P CA 0.929 64.034 63.100 0.008 0.000 0.828 97 P CB 0.156 31.859 31.700 0.006 0.000 0.788 98 Q N 0.254 120.070 119.800 0.027 0.000 2.294 98 Q HA 0.012 4.352 4.340 0.000 0.000 0.256 98 Q C 0.610 176.651 176.000 0.069 0.000 0.907 98 Q CA 0.281 56.113 55.803 0.047 0.000 0.954 98 Q CB -0.431 28.344 28.738 0.062 0.000 1.102 98 Q HN 0.119 nan 8.270 nan 0.000 0.429 99 D N 2.299 122.729 120.400 0.051 0.000 2.144 99 D HA -0.101 4.539 4.640 0.000 0.000 0.199 99 D C -0.745 175.567 176.300 0.020 0.000 0.984 99 D CA 1.111 55.138 54.000 0.046 0.000 0.834 99 D CB -0.246 40.571 40.800 0.027 0.000 0.955 99 D HN 0.311 nan 8.370 nan 0.000 0.465 100 P HA -0.092 nan 4.420 nan 0.000 0.217 100 P C 0.621 177.928 177.300 0.012 0.000 1.150 100 P CA 1.291 64.394 63.100 0.004 0.000 0.832 100 P CB 0.001 31.705 31.700 0.006 0.000 0.787 101 D N -0.139 120.280 120.400 0.032 0.000 2.117 101 D HA -0.110 4.530 4.640 0.000 0.000 0.197 101 D C 2.098 178.436 176.300 0.064 0.000 0.987 101 D CA 0.832 54.855 54.000 0.039 0.000 0.829 101 D CB -0.911 39.917 40.800 0.048 0.000 0.961 101 D HN -0.018 nan 8.370 nan 0.000 0.460 102 V N 0.521 120.500 119.914 0.109 0.000 2.261 102 V HA -0.251 3.870 4.120 0.000 0.000 0.246 102 V C 2.194 178.305 176.094 0.028 0.000 1.047 102 V CA 1.575 63.983 62.300 0.180 0.000 1.015 102 V CB -0.361 31.546 31.823 0.140 0.000 0.642 102 V HN 0.049 nan 8.190 nan 0.000 0.446 103 K N 0.688 121.050 120.400 -0.063 0.000 2.057 103 K HA -0.063 4.258 4.320 0.000 0.000 0.207 103 K C 2.212 178.784 176.600 -0.047 0.000 1.049 103 K CA 1.635 57.859 56.287 -0.104 0.000 0.931 103 K CB -1.036 31.407 32.500 -0.094 0.000 0.714 103 K HN 0.463 nan 8.250 nan 0.000 0.440 104 A N 0.557 123.368 122.820 -0.016 0.000 1.902 104 A HA -0.148 4.172 4.320 0.000 0.000 0.217 104 A C 2.112 179.699 177.584 0.006 0.000 1.181 104 A CA 1.492 53.526 52.037 -0.005 0.000 0.623 104 A CB -0.661 18.340 19.000 0.001 0.000 0.818 104 A HN 0.258 nan 8.150 nan 0.000 0.443 105 L N -0.324 120.908 121.223 0.015 0.000 2.046 105 L HA -0.088 4.253 4.340 0.000 0.000 0.208 105 L C 2.232 179.127 176.870 0.041 0.000 1.077 105 L CA 1.692 56.540 54.840 0.014 0.000 0.747 105 L CB -0.479 41.568 42.059 -0.019 0.000 0.896 105 L HN 0.394 nan 8.230 nan 0.000 0.432 106 L N -0.900 120.352 121.223 0.048 0.000 2.141 106 L HA -0.146 4.194 4.340 0.000 0.000 0.209 106 L C 2.768 179.643 176.870 0.008 0.000 1.094 106 L CA 1.125 55.984 54.840 0.031 0.000 0.763 106 L CB -0.510 41.517 42.059 -0.055 0.000 0.908 106 L HN 0.303 nan 8.230 nan 0.000 0.437 107 R N 0.560 121.055 120.500 -0.008 0.000 2.073 107 R HA -0.158 4.182 4.340 0.000 0.000 0.234 107 R C 2.319 178.621 176.300 0.004 0.000 1.134 107 R CA 1.388 57.479 56.100 -0.015 0.000 0.952 107 R CB -0.184 30.102 30.300 -0.023 0.000 0.850 107 R HN 0.314 nan 8.270 nan 0.000 0.433 108 L N 0.194 121.442 121.223 0.042 0.000 2.046 108 L HA -0.125 4.215 4.340 0.000 0.000 0.208 108 L C 2.671 179.644 176.870 0.171 0.000 1.077 108 L CA 1.252 56.167 54.840 0.124 0.000 0.747 108 L CB -0.526 41.627 42.059 0.155 0.000 0.896 108 L HN 0.338 nan 8.230 nan 0.000 0.432 109 A N -0.608 122.277 122.820 0.109 0.000 1.972 109 A HA -0.196 4.124 4.320 0.000 0.000 0.219 109 A C 2.313 179.947 177.584 0.085 0.000 1.169 109 A CA 2.293 54.395 52.037 0.107 0.000 0.635 109 A CB -0.747 18.300 19.000 0.079 0.000 0.810 109 A HN 0.396 nan 8.150 nan 0.000 0.446 110 T N -0.561 114.016 114.554 0.039 0.000 2.770 110 T HA -0.081 4.269 4.350 0.000 0.000 0.263 110 T C 1.915 176.588 174.700 -0.045 0.000 1.039 110 T CA 1.417 63.518 62.100 0.002 0.000 1.142 110 T CB -0.438 68.419 68.868 -0.018 0.000 0.868 110 T HN 0.144 nan 8.240 nan 0.000 0.435 111 V N 0.044 119.897 119.914 -0.103 0.000 2.255 111 V HA -0.189 3.931 4.120 0.000 0.000 0.247 111 V C 1.863 177.722 176.094 -0.392 0.000 1.051 111 V CA 1.519 63.643 62.300 -0.293 0.000 1.018 111 V CB -0.683 30.890 31.823 -0.417 0.000 0.641 111 V HN 0.641 nan 8.190 nan 0.000 0.445 112 W N -0.289 120.981 121.300 -0.050 0.000 3.204 112 W HA 0.212 4.873 4.660 0.000 0.000 0.249 112 W C 1.175 177.676 176.519 -0.029 0.000 1.322 112 W CA 0.309 57.625 57.345 -0.048 0.000 1.593 112 W CB -0.740 28.682 29.460 -0.064 0.000 1.122 112 W HN 0.407 nan 8.180 nan 0.000 0.710 113 N N 1.594 120.353 118.700 0.098 0.000 2.688 113 N HA -0.226 4.514 4.740 0.000 0.000 0.258 113 N C -0.512 175.058 175.510 0.099 0.000 1.016 113 N CA 1.140 54.234 53.050 0.074 0.000 0.747 113 N CB -1.285 37.228 38.487 0.043 0.000 0.895 113 N HN 0.420 nan 8.380 nan 0.000 0.543 114 I N -2.958 117.675 120.570 0.105 0.000 2.750 114 I HA 0.756 4.926 4.170 0.000 0.000 0.308 114 I C -2.069 174.099 176.117 0.084 0.000 1.016 114 I CA -2.620 58.734 61.300 0.091 0.000 1.098 114 I CB 1.666 39.714 38.000 0.079 0.000 1.279 114 I HN -0.143 nan 8.210 nan 0.000 0.454 115 P HA 0.205 nan 4.420 nan 0.000 0.267 115 P C -1.052 176.305 177.300 0.095 0.000 1.209 115 P CA 0.023 63.184 63.100 0.102 0.000 0.763 115 P CB 0.819 32.601 31.700 0.137 0.000 0.816 116 V N 3.045 123.012 119.914 0.088 0.000 2.577 116 V HA 0.678 4.798 4.120 0.000 0.000 0.303 116 V C -0.150 175.997 176.094 0.089 0.000 1.042 116 V CA -0.803 61.552 62.300 0.091 0.000 0.872 116 V CB 1.885 33.766 31.823 0.096 0.000 0.998 116 V HN 0.589 nan 8.190 nan 0.000 0.423 117 A N 2.559 125.432 122.820 0.088 0.000 2.318 117 A HA 0.713 5.033 4.320 0.000 0.000 0.317 117 A C 0.653 178.344 177.584 0.178 0.000 1.159 117 A CA 0.067 52.157 52.037 0.089 0.000 0.799 117 A CB 1.336 20.352 19.000 0.026 0.000 1.194 117 A HN 0.981 nan 8.150 nan 0.000 0.479 118 T N -1.245 113.402 114.554 0.155 0.000 3.054 118 T HA 0.239 4.589 4.350 0.000 0.000 0.255 118 T C 0.256 174.914 174.700 -0.069 0.000 1.035 118 T CA 0.290 62.495 62.100 0.176 0.000 0.941 118 T CB -0.605 68.395 68.868 0.220 0.000 1.026 118 T HN 0.818 nan 8.240 nan 0.000 0.533 119 N N -0.874 117.734 118.700 -0.154 0.000 2.825 119 N HA 0.377 5.117 4.740 0.000 0.000 0.253 119 N C 0.484 175.735 175.510 -0.432 0.000 1.426 119 N CA -0.919 51.786 53.050 -0.575 0.000 0.851 119 N CB 1.069 39.317 38.487 -0.398 0.000 1.470 119 N HN -0.190 nan 8.380 nan 0.000 0.517 120 V N -0.001 119.574 119.914 -0.566 0.000 2.332 120 V HA -0.213 3.908 4.120 0.000 0.000 0.248 120 V C 2.429 178.510 176.094 -0.021 0.000 1.055 120 V CA 2.701 64.875 62.300 -0.211 0.000 1.038 120 V CB -1.414 30.335 31.823 -0.122 0.000 0.651 120 V HN 0.866 nan 8.190 nan 0.000 0.450 121 A N -0.149 122.654 122.820 -0.029 0.000 1.877 121 A HA -0.238 4.082 4.320 0.000 0.000 0.216 121 A C 2.403 180.066 177.584 0.132 0.000 1.186 121 A CA 2.608 54.694 52.037 0.082 0.000 0.620 121 A CB -1.015 17.980 19.000 -0.009 0.000 0.822 121 A HN 0.512 nan 8.150 nan 0.000 0.443 122 T N 0.153 114.713 114.554 0.010 0.000 2.821 122 T HA 0.071 4.421 4.350 0.000 0.000 0.267 122 T C 2.186 176.940 174.700 0.089 0.000 1.046 122 T CA 1.332 63.448 62.100 0.028 0.000 1.139 122 T CB -0.374 68.486 68.868 -0.014 0.000 0.871 122 T HN 0.586 nan 8.240 nan 0.000 0.454 123 A N 2.042 124.875 122.820 0.023 0.000 1.873 123 A HA -0.137 4.183 4.320 0.000 0.000 0.215 123 A C 2.116 179.805 177.584 0.175 0.000 1.186 123 A CA 1.674 53.672 52.037 -0.065 0.000 0.616 123 A CB -0.673 17.960 19.000 -0.612 0.000 0.823 123 A HN 0.313 nan 8.150 nan 0.000 0.442 124 D N -0.768 119.797 120.400 0.275 0.000 2.104 124 D HA -0.131 4.509 4.640 0.000 0.000 0.194 124 D C 1.574 177.962 176.300 0.146 0.000 0.994 124 D CA 1.179 55.350 54.000 0.284 0.000 0.830 124 D CB -0.471 40.507 40.800 0.296 0.000 0.959 124 D HN 0.422 nan 8.370 nan 0.000 0.452 125 F N 0.672 120.643 119.950 0.035 0.000 2.171 125 F HA -0.071 4.456 4.527 0.000 0.000 0.300 125 F C 2.383 178.173 175.800 -0.016 0.000 1.090 125 F CA 0.620 58.626 58.000 0.010 0.000 1.293 125 F CB -0.360 38.648 39.000 0.012 0.000 1.013 125 F HN -0.026 nan 8.300 nan 0.000 0.486 126 I N -0.563 120.102 120.570 0.158 0.000 2.202 126 I HA -0.284 3.886 4.170 0.000 0.000 0.242 126 I C 2.469 178.477 176.117 -0.181 0.000 1.091 126 I CA 1.310 62.649 61.300 0.064 0.000 1.368 126 I CB -0.360 37.696 38.000 0.092 0.000 1.058 126 I HN 0.068 nan 8.210 nan 0.000 0.410 127 I N 0.308 120.669 120.570 -0.348 0.000 2.676 127 I HA -0.256 3.914 4.170 0.000 0.000 0.259 127 I C 1.917 177.719 176.117 -0.525 0.000 1.194 127 I CA 1.284 62.064 61.300 -0.866 0.000 1.473 127 I CB 0.005 37.660 38.000 -0.575 0.000 1.096 127 I HN 0.324 nan 8.210 nan 0.000 0.443 128 Q N -0.315 119.342 119.800 -0.240 0.000 2.360 128 Q HA 0.115 4.456 4.340 0.000 0.000 0.202 128 Q C 0.685 176.624 176.000 -0.101 0.000 0.915 128 Q CA -0.192 55.522 55.803 -0.149 0.000 0.943 128 Q CB 0.473 29.116 28.738 -0.158 0.000 1.064 128 Q HN 0.246 nan 8.270 nan 0.000 0.511 129 S N 1.763 117.422 115.700 -0.068 0.000 2.564 129 S HA 0.058 4.528 4.470 0.000 0.000 0.278 129 S C -1.316 173.280 174.600 -0.007 0.000 1.333 129 S CA -1.386 56.802 58.200 -0.019 0.000 1.048 129 S CB 0.763 63.994 63.200 0.052 0.000 0.900 129 S HN 0.153 nan 8.310 nan 0.000 0.505 130 P HA -0.189 nan 4.420 nan 0.000 0.205 130 P C 0.411 177.681 177.300 -0.050 0.000 1.164 130 P CA 1.546 64.556 63.100 -0.150 0.000 0.938 130 P CB -0.426 31.083 31.700 -0.317 0.000 0.777 131 H N -1.446 117.699 119.070 0.125 0.000 3.068 131 H HA 0.063 4.619 4.556 0.000 0.000 0.297 131 H C 1.361 176.769 175.328 0.133 0.000 1.135 131 H CA -0.138 55.976 56.048 0.109 0.000 1.207 131 H CB -1.529 28.277 29.762 0.074 0.000 1.307 131 H HN 0.207 nan 8.280 nan 0.000 0.624 132 F N 2.052 122.048 119.950 0.078 0.000 2.456 132 F HA -0.000 4.527 4.527 0.000 0.000 0.298 132 F C 0.990 176.868 175.800 0.131 0.000 1.104 132 F CA 0.518 58.564 58.000 0.076 0.000 1.435 132 F CB 0.337 39.360 39.000 0.038 0.000 1.078 132 F HN 0.024 nan 8.300 nan 0.000 0.546 133 N N 0.564 119.345 118.700 0.135 0.000 2.214 133 N HA 0.070 4.810 4.740 0.000 0.000 0.214 133 N C -0.834 174.717 175.510 0.069 0.000 1.132 133 N CA 0.152 53.267 53.050 0.109 0.000 0.856 133 N CB 0.155 38.754 38.487 0.186 0.000 1.020 133 N HN 0.270 nan 8.380 nan 0.000 0.509 134 D N 0.153 120.602 120.400 0.083 0.000 2.467 134 D HA 0.445 5.085 4.640 0.000 0.000 0.245 134 D C -0.166 176.161 176.300 0.045 0.000 1.038 134 D CA -0.592 53.455 54.000 0.079 0.000 1.038 134 D CB 1.277 42.161 40.800 0.140 0.000 1.278 134 D HN -0.029 nan 8.370 nan 0.000 0.564 135 A N 0.289 123.125 122.820 0.026 0.000 2.366 135 A HA 0.551 4.871 4.320 0.000 0.000 0.272 135 A C -0.443 177.150 177.584 0.015 0.000 1.135 135 A CA -0.283 51.763 52.037 0.016 0.000 0.804 135 A CB 0.258 19.263 19.000 0.008 0.000 1.064 135 A HN 0.269 nan 8.150 nan 0.000 0.499 136 V N 2.963 122.893 119.914 0.026 0.000 2.709 136 V HA 0.322 4.442 4.120 0.000 0.000 0.308 136 V C -1.015 175.098 176.094 0.032 0.000 1.062 136 V CA -0.927 61.393 62.300 0.033 0.000 0.901 136 V CB 2.161 34.031 31.823 0.079 0.000 1.003 136 V HN 0.887 nan 8.190 nan 0.000 0.425 137 D N 3.867 124.283 120.400 0.026 0.000 2.210 137 D HA 0.642 5.282 4.640 0.000 0.000 0.249 137 D C -0.188 176.138 176.300 0.043 0.000 1.078 137 D CA 0.112 54.130 54.000 0.031 0.000 0.875 137 D CB 1.625 42.437 40.800 0.021 0.000 1.175 137 D HN 0.633 nan 8.370 nan 0.000 0.440 138 I N -1.725 118.874 120.570 0.049 0.000 2.785 138 I HA 0.444 4.615 4.170 0.000 0.000 0.302 138 I C -1.051 175.100 176.117 0.056 0.000 1.069 138 I CA -1.148 60.186 61.300 0.057 0.000 1.045 138 I CB 1.787 39.828 38.000 0.068 0.000 1.236 138 I HN -0.100 nan 8.210 nan 0.000 0.429 139 L N 5.390 126.642 121.223 0.049 0.000 2.305 139 L HA 0.561 4.902 4.340 0.000 0.000 0.281 139 L C -0.060 176.838 176.870 0.047 0.000 1.085 139 L CA -0.212 54.652 54.840 0.040 0.000 0.813 139 L CB 0.981 43.053 42.059 0.023 0.000 1.157 139 L HN 0.698 nan 8.230 nan 0.000 0.436 140 I N 1.781 122.385 120.570 0.056 0.000 2.865 140 I HA 0.605 4.775 4.170 0.000 0.000 0.302 140 I C -2.694 173.424 176.117 0.003 0.000 1.140 140 I CA -2.270 59.068 61.300 0.064 0.000 1.021 140 I CB 2.567 40.707 38.000 0.233 0.000 1.233 140 I HN 0.322 nan 8.210 nan 0.000 0.427 141 P HA -0.018 nan 4.420 nan 0.000 0.268 141 P C -0.918 176.393 177.300 0.017 0.000 1.205 141 P CA 0.185 63.203 63.100 -0.136 0.000 0.771 141 P CB 0.717 32.205 31.700 -0.353 0.000 0.858 142 D N 2.196 122.631 120.400 0.057 0.000 2.402 142 D HA -0.034 4.606 4.640 0.000 0.000 0.235 142 D C 0.876 177.284 176.300 0.179 0.000 1.226 142 D CA -0.310 53.763 54.000 0.122 0.000 0.918 142 D CB -0.186 40.663 40.800 0.081 0.000 1.043 142 D HN 0.290 nan 8.370 nan 0.000 0.506 143 Y N 3.894 124.277 120.300 0.138 0.000 2.207 143 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 143 Y C 1.941 177.967 175.900 0.209 0.000 1.156 143 Y CA 1.604 59.820 58.100 0.193 0.000 1.182 143 Y CB 0.251 38.860 38.460 0.248 0.000 0.979 143 Y HN 0.407 nan 8.280 nan 0.000 0.521 144 Q N 0.113 119.952 119.800 0.065 0.000 2.002 144 Q HA -0.245 4.096 4.340 0.000 0.000 0.204 144 Q C 2.729 178.688 176.000 -0.070 0.000 0.988 144 Q CA 2.586 58.369 55.803 -0.034 0.000 0.843 144 Q CB -0.842 27.921 28.738 0.041 0.000 0.908 144 Q HN 0.626 nan 8.270 nan 0.000 0.420 145 R N 0.258 120.756 120.500 -0.004 0.000 2.096 145 R HA -0.183 4.157 4.340 0.000 0.000 0.235 145 R C 1.992 178.275 176.300 -0.029 0.000 1.127 145 R CA 1.733 57.826 56.100 -0.011 0.000 0.968 145 R CB -1.780 28.532 30.300 0.020 0.000 0.861 145 R HN 0.471 nan 8.270 nan 0.000 0.440 146 Y N 0.588 120.809 120.300 -0.131 0.000 2.089 146 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 146 Y C 2.174 177.952 175.900 -0.204 0.000 1.139 146 Y CA 1.986 60.002 58.100 -0.141 0.000 1.123 146 Y CB -0.514 37.882 38.460 -0.106 0.000 0.980 146 Y HN 0.191 nan 8.280 nan 0.000 0.493 147 L N 0.934 121.930 121.223 -0.378 0.000 2.046 147 L HA -0.073 4.267 4.340 0.000 0.000 0.208 147 L C 2.468 179.160 176.870 -0.295 0.000 1.077 147 L CA 2.131 56.711 54.840 -0.435 0.000 0.747 147 L CB -1.542 40.210 42.059 -0.511 0.000 0.896 147 L HN 0.348 nan 8.230 nan 0.000 0.432 148 A N -0.599 122.092 122.820 -0.216 0.000 1.892 148 A HA -0.268 4.052 4.320 0.000 0.000 0.218 148 A C 2.000 179.494 177.584 -0.150 0.000 1.188 148 A CA 2.102 54.054 52.037 -0.142 0.000 0.631 148 A CB -0.998 17.945 19.000 -0.096 0.000 0.822 148 A HN 0.544 nan 8.150 nan 0.000 0.447 149 D N -0.752 119.542 120.400 -0.177 0.000 2.178 149 D HA -0.113 4.528 4.640 0.000 0.000 0.201 149 D C 2.132 178.314 176.300 -0.197 0.000 0.980 149 D CA 0.752 54.653 54.000 -0.165 0.000 0.842 149 D CB -0.288 40.416 40.800 -0.159 0.000 0.948 149 D HN 0.285 nan 8.370 nan 0.000 0.472 150 R N 0.126 120.452 120.500 -0.290 0.000 2.092 150 R HA 0.026 4.366 4.340 0.000 0.000 0.231 150 R C 1.812 178.019 176.300 -0.155 0.000 1.119 150 R CA 0.425 56.366 56.100 -0.264 0.000 0.970 150 R CB -0.510 29.576 30.300 -0.357 0.000 0.864 150 R HN 0.297 nan 8.270 nan 0.000 0.440 151 L N 1.226 122.367 121.223 -0.136 0.000 2.672 151 L HA 0.122 4.462 4.340 0.000 0.000 0.236 151 L C 0.804 177.631 176.870 -0.071 0.000 1.186 151 L CA -0.021 54.767 54.840 -0.088 0.000 0.977 151 L CB -0.174 41.840 42.059 -0.075 0.000 1.203 151 L HN -0.030 nan 8.230 nan 0.000 0.448 152 K N 0.000 120.354 120.400 -0.077 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543