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 1np6_1_B DATA FIRST_RESID 6 DATA SEQUENCE MIPLLAFAAW SGTGKTTLLK KLIPALCARG IRPGLIKHTH HDMDVDKPGK DATA SEQUENCE DSYELRKAGA AQTIVASQQR WALMTETPDE EELDLQFLAS RMDTSKLDLI DATA SEQUENCE LVEGFKHEEI AKIVLFRDGA GHRPEELVID RHVIAVASDV PLNLDVALLD DATA SEQUENCE INDVEGLADF VVEWMQKQN 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.285 176.300 -0.025 0.000 1.140 6 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 6 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 7 I N 1.934 122.494 120.570 -0.016 0.000 2.581 7 I HA 0.449 4.631 4.170 0.019 0.000 0.288 7 I C -2.206 173.914 176.117 0.005 0.000 1.047 7 I CA -1.501 59.792 61.300 -0.013 0.000 1.374 7 I CB 0.372 38.372 38.000 -0.000 0.000 1.423 7 I HN 0.266 nan 8.210 nan 0.000 0.549 8 P HA 0.234 nan 4.420 nan 0.000 0.268 8 P C -0.993 176.410 177.300 0.172 0.000 1.204 8 P CA -0.112 63.033 63.100 0.075 0.000 0.768 8 P CB 0.590 32.287 31.700 -0.005 0.000 0.842 9 L N 4.153 125.488 121.223 0.187 0.000 2.295 9 L HA 0.510 4.862 4.340 0.019 0.000 0.285 9 L C -0.373 176.597 176.870 0.167 0.000 1.035 9 L CA -0.253 54.671 54.840 0.140 0.000 0.806 9 L CB 1.206 43.296 42.059 0.052 0.000 1.214 9 L HN 0.260 nan 8.230 nan 0.000 0.426 10 L N 3.740 125.010 121.223 0.078 0.000 2.439 10 L HA 0.852 5.204 4.340 0.019 0.000 0.270 10 L C -0.580 176.249 176.870 -0.068 0.000 0.972 10 L CA -0.222 54.556 54.840 -0.103 0.000 0.836 10 L CB 1.557 43.471 42.059 -0.241 0.000 1.255 10 L HN 0.648 nan 8.230 nan 0.000 0.404 11 A N 4.054 126.784 122.820 -0.151 0.000 2.293 11 A HA 0.768 5.099 4.320 0.019 0.000 0.302 11 A C -1.208 176.245 177.584 -0.217 0.000 1.119 11 A CA -0.249 51.747 52.037 -0.069 0.000 0.823 11 A CB 0.380 19.343 19.000 -0.062 0.000 1.097 11 A HN 0.569 nan 8.150 nan 0.000 0.491 12 F N 0.753 120.677 119.950 -0.044 0.000 2.449 12 F HA 0.603 5.141 4.527 0.018 0.000 0.342 12 F C 0.546 176.318 175.800 -0.047 0.000 1.127 12 F CA 0.003 57.972 58.000 -0.053 0.000 0.975 12 F CB 2.116 41.094 39.000 -0.036 0.000 1.146 12 F HN 0.701 nan 8.300 nan 0.000 0.444 13 A N 2.848 125.678 122.820 0.017 0.000 2.371 13 A HA 0.990 5.321 4.320 0.019 0.000 0.311 13 A C -1.224 176.303 177.584 -0.094 0.000 1.068 13 A CA -0.388 51.624 52.037 -0.041 0.000 0.744 13 A CB 1.350 20.288 19.000 -0.104 0.000 1.239 13 A HN 1.118 nan 8.150 nan 0.000 0.435 14 A N 1.262 124.016 122.820 -0.110 0.000 2.605 14 A HA 0.625 4.956 4.320 0.019 0.000 0.294 14 A C -1.292 176.228 177.584 -0.107 0.000 1.062 14 A CA -0.658 51.276 52.037 -0.172 0.000 0.682 14 A CB 0.481 19.458 19.000 -0.038 0.000 1.278 14 A HN 0.908 nan 8.150 nan 0.000 0.410 15 W N 1.326 122.594 121.300 -0.053 0.000 2.209 15 W HA 0.265 4.936 4.660 0.019 0.000 0.344 15 W C 1.212 177.729 176.519 -0.004 0.000 1.285 15 W CA 0.205 57.513 57.345 -0.063 0.000 1.267 15 W CB 0.606 29.951 29.460 -0.192 0.000 1.167 15 W HN 0.814 nan 8.180 nan 0.000 0.574 16 S N 1.284 117.136 115.700 0.253 0.000 2.593 16 S HA 0.221 4.703 4.470 0.019 0.000 0.300 16 S C 1.186 175.878 174.600 0.153 0.000 1.267 16 S CA 1.537 59.834 58.200 0.162 0.000 1.065 16 S CB -0.054 63.224 63.200 0.129 0.000 0.807 16 S HN 1.001 nan 8.310 nan 0.000 0.499 17 G N 3.723 112.585 108.800 0.104 0.000 2.199 17 G HA2 -0.268 3.703 3.960 0.019 0.000 0.254 17 G HA3 -0.268 3.703 3.960 0.019 0.000 0.254 17 G C 0.876 175.820 174.900 0.074 0.000 0.982 17 G CA 0.643 45.788 45.100 0.076 0.000 0.632 17 G HN 0.751 nan 8.290 nan 0.000 0.529 18 T N -0.094 114.522 114.554 0.104 0.000 2.821 18 T HA 0.334 4.696 4.350 0.019 0.000 0.267 18 T C 2.050 176.771 174.700 0.034 0.000 1.046 18 T CA 2.506 64.654 62.100 0.080 0.000 1.139 18 T CB -0.221 68.715 68.868 0.113 0.000 0.871 18 T HN 2.016 nan 8.240 nan 0.000 0.454 19 G N 0.561 109.381 108.800 0.033 0.000 2.161 19 G HA2 -0.119 3.853 3.960 0.019 0.000 0.140 19 G HA3 -0.119 3.853 3.960 0.019 0.000 0.140 19 G C 0.679 175.580 174.900 0.002 0.000 1.040 19 G CA 0.262 45.368 45.100 0.012 0.000 0.735 19 G HN 0.305 nan 8.290 nan 0.000 0.496 20 K N 0.200 120.610 120.400 0.016 0.000 2.000 20 K HA -0.194 4.138 4.320 0.019 0.000 0.218 20 K C 2.961 179.537 176.600 -0.040 0.000 1.053 20 K CA 2.622 58.911 56.287 0.004 0.000 0.946 20 K CB -0.320 32.203 32.500 0.038 0.000 0.723 20 K HN 0.545 nan 8.250 nan 0.000 0.446 21 T N -1.759 112.782 114.554 -0.021 0.000 2.821 21 T HA -0.103 4.259 4.350 0.019 0.000 0.267 21 T C 2.006 176.676 174.700 -0.051 0.000 1.046 21 T CA 1.943 64.022 62.100 -0.035 0.000 1.139 21 T CB -0.549 68.312 68.868 -0.012 0.000 0.871 21 T HN 0.115 nan 8.240 nan 0.000 0.454 22 T N 1.971 116.501 114.554 -0.039 0.000 2.720 22 T HA 0.006 4.367 4.350 0.019 0.000 0.268 22 T C 1.748 176.411 174.700 -0.062 0.000 1.037 22 T CA 1.389 63.464 62.100 -0.041 0.000 1.144 22 T CB -0.546 68.305 68.868 -0.027 0.000 0.864 22 T HN 0.267 nan 8.240 nan 0.000 0.444 23 L N 0.847 122.022 121.223 -0.079 0.000 2.017 23 L HA 0.028 4.379 4.340 0.019 0.000 0.208 23 L C 2.018 178.782 176.870 -0.177 0.000 1.073 23 L CA 1.538 56.309 54.840 -0.115 0.000 0.745 23 L CB -0.840 41.146 42.059 -0.122 0.000 0.894 23 L HN 0.131 nan 8.230 nan 0.000 0.432 24 L N -0.146 120.943 121.223 -0.223 0.000 2.127 24 L HA -0.207 4.144 4.340 0.019 0.000 0.211 24 L C 2.506 179.293 176.870 -0.139 0.000 1.089 24 L CA 1.531 56.224 54.840 -0.245 0.000 0.757 24 L CB -1.182 40.743 42.059 -0.224 0.000 0.899 24 L HN 0.331 nan 8.230 nan 0.000 0.434 25 K N -0.331 120.011 120.400 -0.097 0.000 2.152 25 K HA -0.186 4.146 4.320 0.019 0.000 0.206 25 K C 1.783 178.349 176.600 -0.057 0.000 1.048 25 K CA 1.276 57.524 56.287 -0.064 0.000 0.933 25 K CB 0.050 32.520 32.500 -0.049 0.000 0.721 25 K HN 0.446 nan 8.250 nan 0.000 0.447 26 K N -0.152 120.209 120.400 -0.065 0.000 2.308 26 K HA 0.011 4.343 4.320 0.019 0.000 0.197 26 K C 1.926 178.496 176.600 -0.050 0.000 1.049 26 K CA 0.125 56.383 56.287 -0.048 0.000 0.991 26 K CB 0.047 32.523 32.500 -0.040 0.000 0.836 26 K HN -0.025 nan 8.250 nan 0.000 0.500 27 L N 1.888 123.062 121.223 -0.082 0.000 2.072 27 L HA 0.015 4.366 4.340 0.019 0.000 0.205 27 L C 1.951 178.795 176.870 -0.044 0.000 1.079 27 L CA 1.280 56.077 54.840 -0.071 0.000 0.752 27 L CB -0.165 41.806 42.059 -0.146 0.000 0.906 27 L HN 0.043 nan 8.230 nan 0.000 0.436 28 I N 0.087 120.622 120.570 -0.058 0.000 2.163 28 I HA -0.220 3.961 4.170 0.019 0.000 0.243 28 I C -0.329 175.779 176.117 -0.014 0.000 1.085 28 I CA 1.382 62.663 61.300 -0.031 0.000 1.347 28 I CB -1.499 36.477 38.000 -0.039 0.000 1.044 28 I HN 0.256 nan 8.210 nan 0.000 0.408 29 P HA -0.201 nan 4.420 nan 0.000 0.215 29 P C 1.469 178.769 177.300 -0.001 0.000 1.153 29 P CA 1.960 65.054 63.100 -0.009 0.000 0.853 29 P CB -0.069 31.623 31.700 -0.013 0.000 0.788 30 A N -0.743 122.077 122.820 0.001 0.000 1.902 30 A HA -0.167 4.164 4.320 0.019 0.000 0.217 30 A C 2.247 179.845 177.584 0.022 0.000 1.181 30 A CA 1.449 53.493 52.037 0.012 0.000 0.623 30 A CB -1.646 17.362 19.000 0.014 0.000 0.818 30 A HN 0.111 nan 8.150 nan 0.000 0.443 31 L N -0.975 120.263 121.223 0.025 0.000 2.017 31 L HA -0.244 4.107 4.340 0.019 0.000 0.208 31 L C 2.722 179.608 176.870 0.027 0.000 1.073 31 L CA 1.345 56.207 54.840 0.037 0.000 0.745 31 L CB -0.739 41.347 42.059 0.046 0.000 0.894 31 L HN 0.470 nan 8.230 nan 0.000 0.432 32 C N -0.188 119.123 119.300 0.018 0.000 2.411 32 C HA -0.153 4.319 4.460 0.019 0.000 0.279 32 C C 3.117 178.115 174.990 0.013 0.000 1.288 32 C CA 0.682 59.708 59.018 0.013 0.000 1.764 32 C CB -1.069 26.674 27.740 0.006 0.000 1.974 32 C HN 0.612 nan 8.230 nan 0.000 0.498 33 A N 0.385 123.213 122.820 0.013 0.000 1.972 33 A HA -0.162 4.170 4.320 0.019 0.000 0.219 33 A C 2.108 179.701 177.584 0.015 0.000 1.169 33 A CA 1.239 53.283 52.037 0.012 0.000 0.635 33 A CB -0.410 18.597 19.000 0.012 0.000 0.810 33 A HN 0.699 nan 8.150 nan 0.000 0.446 34 R N -1.467 119.045 120.500 0.020 0.000 2.313 34 R HA 0.233 4.585 4.340 0.019 0.000 0.199 34 R C 1.235 177.546 176.300 0.019 0.000 0.958 34 R CA 0.560 56.673 56.100 0.021 0.000 1.047 34 R CB -0.027 30.290 30.300 0.029 0.000 0.955 34 R HN 0.665 nan 8.270 nan 0.000 0.481 35 G N 1.002 109.812 108.800 0.017 0.000 2.157 35 G HA2 -0.267 3.705 3.960 0.019 0.000 0.239 35 G HA3 -0.267 3.705 3.960 0.019 0.000 0.239 35 G C 0.162 175.072 174.900 0.017 0.000 0.982 35 G CA -0.416 44.693 45.100 0.014 0.000 0.650 35 G HN 0.203 nan 8.290 nan 0.000 0.527 36 I N 1.044 121.628 120.570 0.023 0.000 2.556 36 I HA 0.282 4.464 4.170 0.019 0.000 0.284 36 I C 1.046 177.177 176.117 0.025 0.000 1.114 36 I CA 0.042 61.359 61.300 0.029 0.000 1.418 36 I CB 0.615 38.641 38.000 0.044 0.000 1.394 36 I HN 0.073 nan 8.210 nan 0.000 0.552 37 R N 7.592 128.106 120.500 0.023 0.000 2.278 37 R HA 0.338 4.690 4.340 0.019 0.000 0.322 37 R C -2.458 173.855 176.300 0.023 0.000 1.058 37 R CA -1.618 54.493 56.100 0.017 0.000 0.991 37 R CB 0.386 30.693 30.300 0.012 0.000 1.140 37 R HN 0.332 nan 8.270 nan 0.000 0.518 38 P HA 0.158 nan 4.420 nan 0.000 0.284 38 P C -0.162 177.149 177.300 0.018 0.000 1.253 38 P CA -0.282 62.837 63.100 0.032 0.000 0.800 38 P CB 1.631 33.351 31.700 0.034 0.000 0.961 39 G N 1.897 110.712 108.800 0.025 0.000 2.462 39 G HA2 0.591 4.563 3.960 0.019 0.000 0.319 39 G HA3 0.591 4.563 3.960 0.019 0.000 0.319 39 G C -1.593 173.324 174.900 0.028 0.000 1.171 39 G CA -0.515 44.593 45.100 0.014 0.000 0.920 39 G HN 0.526 nan 8.290 nan 0.000 0.499 40 L N 0.258 121.494 121.223 0.022 0.000 2.436 40 L HA 0.654 5.006 4.340 0.019 0.000 0.268 40 L C -1.028 175.877 176.870 0.059 0.000 0.974 40 L CA -0.618 54.247 54.840 0.042 0.000 0.826 40 L CB 1.834 43.908 42.059 0.025 0.000 1.291 40 L HN 0.444 nan 8.230 nan 0.000 0.406 41 I N 4.710 125.342 120.570 0.104 0.000 2.389 41 I HA 0.507 4.689 4.170 0.019 0.000 0.288 41 I C -0.569 175.722 176.117 0.290 0.000 0.999 41 I CA -0.634 60.769 61.300 0.172 0.000 1.129 41 I CB 1.735 39.822 38.000 0.145 0.000 1.288 41 I HN 0.566 nan 8.210 nan 0.000 0.444 42 K N 5.249 125.795 120.400 0.243 0.000 2.426 42 K HA 0.408 4.740 4.320 0.019 0.000 0.251 42 K C -1.253 175.288 176.600 -0.099 0.000 0.941 42 K CA -0.690 55.668 56.287 0.117 0.000 0.808 42 K CB 2.124 34.644 32.500 0.034 0.000 1.265 42 K HN 0.604 nan 8.250 nan 0.000 0.432 43 H N 1.354 120.086 119.070 -0.563 0.000 2.467 43 H HA 0.329 4.896 4.556 0.018 0.000 0.331 43 H C -1.323 173.750 175.328 -0.425 0.000 1.120 43 H CA 0.150 55.755 56.048 -0.737 0.000 1.270 43 H CB 1.984 31.029 29.762 -1.194 0.000 1.466 43 H HN 0.626 nan 8.280 nan 0.000 0.504 44 T N 2.602 116.626 114.554 -0.883 0.000 2.903 44 T HA 0.211 4.573 4.350 0.019 0.000 0.299 44 T C 0.118 174.358 174.700 -0.766 0.000 1.093 44 T CA -0.566 61.187 62.100 -0.578 0.000 1.002 44 T CB 0.958 69.611 68.868 -0.359 0.000 1.127 44 T HN 0.714 nan 8.240 nan 0.000 0.488 45 H N 2.029 120.978 119.070 -0.201 0.000 2.586 45 H HA 0.151 4.719 4.556 0.020 0.000 0.273 45 H C 0.942 176.229 175.328 -0.069 0.000 0.997 45 H CA -0.072 55.905 56.048 -0.118 0.000 1.177 45 H CB 0.146 29.906 29.762 -0.003 0.000 1.471 45 H HN 0.644 nan 8.280 nan 0.000 0.538 46 H N -0.155 118.908 119.070 -0.012 0.000 2.509 46 H HA 0.138 4.706 4.556 0.021 0.000 0.359 46 H C -0.690 174.622 175.328 -0.027 0.000 1.253 46 H CA -0.481 55.561 56.048 -0.011 0.000 1.373 46 H CB 1.295 31.046 29.762 -0.019 0.000 1.555 46 H HN -0.059 nan 8.280 nan 0.000 0.586 47 D N 1.606 122.100 120.400 0.155 0.000 2.365 47 D HA 0.068 4.719 4.640 0.019 0.000 0.237 47 D C 1.000 177.392 176.300 0.154 0.000 1.190 47 D CA -0.317 53.730 54.000 0.079 0.000 0.867 47 D CB 0.381 41.226 40.800 0.074 0.000 1.050 47 D HN 0.543 nan 8.370 nan 0.000 0.491 48 M N 1.768 121.364 119.600 -0.007 0.000 2.446 48 M HA -0.107 4.385 4.480 0.019 0.000 0.263 48 M C 0.821 177.170 176.300 0.082 0.000 1.066 48 M CA 0.680 56.005 55.300 0.041 0.000 1.087 48 M CB 0.149 32.715 32.600 -0.056 0.000 1.406 48 M HN 0.242 nan 8.290 nan 0.000 0.459 49 D N 0.103 120.546 120.400 0.072 0.000 2.264 49 D HA -0.088 4.563 4.640 0.019 0.000 0.208 49 D C 2.045 178.325 176.300 -0.032 0.000 0.966 49 D CA 0.989 55.023 54.000 0.058 0.000 0.864 49 D CB -0.022 40.817 40.800 0.065 0.000 0.933 49 D HN 0.175 nan 8.370 nan 0.000 0.499 50 V N 1.219 121.129 119.914 -0.008 0.000 2.270 50 V HA -0.178 3.953 4.120 0.019 0.000 0.245 50 V C 0.310 176.382 176.094 -0.035 0.000 1.043 50 V CA 1.423 63.697 62.300 -0.043 0.000 1.014 50 V CB -0.494 31.314 31.823 -0.026 0.000 0.645 50 V HN 0.197 nan 8.190 nan 0.000 0.447 51 D N -0.467 119.931 120.400 -0.004 0.000 2.329 51 D HA 0.341 4.993 4.640 0.019 0.000 0.246 51 D C 0.058 176.366 176.300 0.014 0.000 1.111 51 D CA -0.681 53.316 54.000 -0.005 0.000 0.941 51 D CB 0.106 40.902 40.800 -0.006 0.000 1.169 51 D HN 0.115 nan 8.370 nan 0.000 0.441 52 K N 0.431 120.840 120.400 0.014 0.000 5.230 52 K HA -0.117 4.215 4.320 0.019 0.000 0.331 52 K C -1.956 174.654 176.600 0.017 0.000 0.863 52 K CA 0.042 56.337 56.287 0.012 0.000 1.030 52 K CB -0.177 32.322 32.500 -0.002 0.000 1.845 52 K HN 0.492 nan 8.250 nan 0.000 0.404 53 P HA 0.113 nan 4.420 nan 0.000 0.266 53 P C 1.153 178.485 177.300 0.053 0.000 1.381 53 P CA 0.396 63.518 63.100 0.035 0.000 0.940 53 P CB 0.816 32.536 31.700 0.033 0.000 1.435 54 G N 2.507 111.342 108.800 0.057 0.000 2.442 54 G HA2 -0.286 3.686 3.960 0.019 0.000 0.219 54 G HA3 -0.286 3.686 3.960 0.019 0.000 0.219 54 G C 1.524 176.483 174.900 0.098 0.000 1.141 54 G CA 1.122 46.269 45.100 0.078 0.000 0.763 54 G HN 0.473 nan 8.290 nan 0.000 0.554 55 K N 0.367 120.804 120.400 0.061 0.000 2.147 55 K HA -0.087 4.244 4.320 0.019 0.000 0.205 55 K C 1.619 178.278 176.600 0.099 0.000 1.049 55 K CA 1.666 57.987 56.287 0.057 0.000 0.936 55 K CB -0.229 32.268 32.500 -0.004 0.000 0.722 55 K HN 0.083 nan 8.250 nan 0.000 0.446 56 D N 1.219 121.666 120.400 0.079 0.000 2.178 56 D HA -0.115 4.536 4.640 0.019 0.000 0.201 56 D C 1.687 178.040 176.300 0.090 0.000 0.980 56 D CA 1.732 55.777 54.000 0.075 0.000 0.842 56 D CB 0.052 40.889 40.800 0.063 0.000 0.948 56 D HN 0.513 nan 8.370 nan 0.000 0.472 57 S N -1.173 114.590 115.700 0.105 0.000 2.539 57 S HA 0.013 4.494 4.470 0.019 0.000 0.221 57 S C 1.677 176.340 174.600 0.104 0.000 0.987 57 S CA -0.625 57.629 58.200 0.091 0.000 0.929 57 S CB -0.221 63.026 63.200 0.078 0.000 0.832 57 S HN 0.213 nan 8.310 nan 0.000 0.492 58 Y N 3.304 123.618 120.300 0.023 0.000 2.097 58 Y HA -0.132 4.431 4.550 0.022 0.000 0.282 58 Y C 2.261 178.172 175.900 0.018 0.000 1.152 58 Y CA 2.202 60.314 58.100 0.020 0.000 1.136 58 Y CB -0.335 38.136 38.460 0.019 0.000 0.975 58 Y HN 0.214 nan 8.280 nan 0.000 0.498 59 E N -0.148 120.046 120.200 -0.010 0.000 2.085 59 E HA -0.206 4.155 4.350 0.019 0.000 0.194 59 E C 2.162 178.688 176.600 -0.124 0.000 0.994 59 E CA 1.205 57.543 56.400 -0.103 0.000 0.801 59 E CB -0.529 29.185 29.700 0.023 0.000 0.743 59 E HN 0.396 nan 8.360 nan 0.000 0.453 60 L N 0.899 122.085 121.223 -0.063 0.000 2.093 60 L HA -0.102 4.250 4.340 0.019 0.000 0.208 60 L C 2.375 179.202 176.870 -0.072 0.000 1.085 60 L CA 1.460 56.271 54.840 -0.048 0.000 0.755 60 L CB -0.676 41.376 42.059 -0.012 0.000 0.904 60 L HN 0.023 nan 8.230 nan 0.000 0.435 61 R N -0.901 119.543 120.500 -0.094 0.000 2.090 61 R HA -0.113 4.238 4.340 0.019 0.000 0.228 61 R C 2.208 178.416 176.300 -0.154 0.000 1.110 61 R CA 0.705 56.748 56.100 -0.094 0.000 0.973 61 R CB -0.142 30.121 30.300 -0.062 0.000 0.869 61 R HN 0.237 nan 8.270 nan 0.000 0.440 62 K N 0.525 120.751 120.400 -0.291 0.000 2.152 62 K HA -0.109 4.222 4.320 0.019 0.000 0.206 62 K C 1.739 178.244 176.600 -0.159 0.000 1.048 62 K CA 1.441 57.544 56.287 -0.306 0.000 0.933 62 K CB 0.000 32.189 32.500 -0.518 0.000 0.721 62 K HN 0.145 nan 8.250 nan 0.000 0.447 63 A N -0.505 122.241 122.820 -0.123 0.000 2.169 63 A HA 0.128 4.460 4.320 0.019 0.000 0.212 63 A C 1.308 178.861 177.584 -0.050 0.000 1.153 63 A CA 1.226 53.220 52.037 -0.071 0.000 0.756 63 A CB 0.084 19.051 19.000 -0.054 0.000 0.813 63 A HN 0.505 nan 8.150 nan 0.000 0.471 64 G N -2.607 106.162 108.800 -0.053 0.000 2.273 64 G HA2 0.233 4.204 3.960 0.019 0.000 0.162 64 G HA3 0.233 4.204 3.960 0.019 0.000 0.162 64 G C 0.308 175.193 174.900 -0.024 0.000 1.006 64 G CA -0.060 45.020 45.100 -0.034 0.000 0.704 64 G HN 1.340 nan 8.290 nan 0.000 0.487 65 A N 0.688 123.493 122.820 -0.026 0.000 2.491 65 A HA 0.734 5.066 4.320 0.019 0.000 0.261 65 A C 1.554 179.136 177.584 -0.005 0.000 1.101 65 A CA 1.302 53.332 52.037 -0.011 0.000 0.772 65 A CB 0.649 19.644 19.000 -0.008 0.000 1.043 65 A HN 1.631 nan 8.150 nan 0.000 0.501 66 A N 2.585 125.408 122.820 0.005 0.000 1.975 66 A HA 0.150 4.482 4.320 0.019 0.000 0.215 66 A C 0.987 178.587 177.584 0.027 0.000 1.170 66 A CA 0.906 52.951 52.037 0.013 0.000 0.656 66 A CB 0.035 19.044 19.000 0.014 0.000 0.821 66 A HN 0.831 nan 8.150 nan 0.000 0.449 67 Q N -0.182 119.637 119.800 0.030 0.000 2.347 67 Q HA 0.512 4.863 4.340 0.019 0.000 0.271 67 Q C -1.236 174.789 176.000 0.041 0.000 1.064 67 Q CA -0.477 55.353 55.803 0.044 0.000 0.800 67 Q CB 2.335 31.105 28.738 0.053 0.000 1.304 67 Q HN 0.395 nan 8.270 nan 0.000 0.438 68 T N -0.888 113.698 114.554 0.053 0.000 2.893 68 T HA 0.774 5.135 4.350 0.019 0.000 0.291 68 T C -0.405 174.344 174.700 0.081 0.000 1.028 68 T CA -0.657 61.475 62.100 0.054 0.000 0.995 68 T CB 1.051 69.949 68.868 0.050 0.000 1.051 68 T HN 0.428 nan 8.240 nan 0.000 0.470 69 I N 1.866 122.481 120.570 0.076 0.000 2.465 69 I HA 0.520 4.702 4.170 0.019 0.000 0.291 69 I C -0.887 175.288 176.117 0.098 0.000 1.014 69 I CA -1.318 60.051 61.300 0.116 0.000 1.093 69 I CB 2.338 40.383 38.000 0.076 0.000 1.267 69 I HN 0.440 nan 8.210 nan 0.000 0.431 70 V N 5.526 125.522 119.914 0.136 0.000 2.378 70 V HA 0.672 4.804 4.120 0.019 0.000 0.288 70 V C 0.070 176.262 176.094 0.165 0.000 1.016 70 V CA -0.491 61.877 62.300 0.114 0.000 0.840 70 V CB 1.406 33.286 31.823 0.094 0.000 0.994 70 V HN 0.801 nan 8.190 nan 0.000 0.431 71 A N 4.246 127.143 122.820 0.127 0.000 2.318 71 A HA 0.935 5.267 4.320 0.019 0.000 0.317 71 A C 0.067 177.716 177.584 0.109 0.000 1.159 71 A CA -0.185 51.947 52.037 0.159 0.000 0.799 71 A CB 1.524 20.557 19.000 0.056 0.000 1.194 71 A HN 1.018 nan 8.150 nan 0.000 0.479 72 S N 1.348 117.125 115.700 0.128 0.000 2.851 72 S HA 0.442 4.923 4.470 0.019 0.000 0.313 72 S C 0.874 175.525 174.600 0.085 0.000 1.163 72 S CA 0.004 58.254 58.200 0.084 0.000 0.850 72 S CB 0.917 64.157 63.200 0.067 0.000 1.245 72 S HN 0.713 nan 8.310 nan 0.000 0.558 73 Q N 0.386 120.222 119.800 0.059 0.000 2.096 73 Q HA -0.145 4.207 4.340 0.019 0.000 0.204 73 Q C 1.803 177.840 176.000 0.061 0.000 0.982 73 Q CA 2.321 58.156 55.803 0.053 0.000 0.850 73 Q CB -0.379 28.381 28.738 0.036 0.000 0.901 73 Q HN 0.793 nan 8.270 nan 0.000 0.422 74 Q N -0.503 119.330 119.800 0.055 0.000 2.384 74 Q HA 0.186 4.538 4.340 0.019 0.000 0.207 74 Q C -0.327 175.701 176.000 0.045 0.000 0.904 74 Q CA 0.212 56.041 55.803 0.043 0.000 0.933 74 Q CB 0.716 29.468 28.738 0.024 0.000 1.077 74 Q HN 0.287 nan 8.270 nan 0.000 0.522 75 R N -0.565 119.981 120.500 0.076 0.000 2.829 75 R HA 0.337 4.689 4.340 0.019 0.000 0.283 75 R C -1.969 174.428 176.300 0.163 0.000 1.013 75 R CA -0.990 55.140 56.100 0.050 0.000 0.848 75 R CB 0.312 30.590 30.300 -0.038 0.000 1.291 75 R HN 0.094 nan 8.270 nan 0.000 0.496 76 W N -0.101 121.203 121.300 0.008 0.000 3.083 76 W HA 0.851 5.520 4.660 0.015 0.000 0.333 76 W C -1.975 174.550 176.519 0.011 0.000 1.217 76 W CA -1.054 56.297 57.345 0.009 0.000 1.170 76 W CB 1.869 31.333 29.460 0.007 0.000 1.437 76 W HN 0.836 nan 8.180 nan 0.000 0.557 77 A N 3.091 126.069 122.820 0.263 0.000 2.398 77 A HA 0.649 4.980 4.320 0.019 0.000 0.301 77 A C -2.099 175.627 177.584 0.238 0.000 1.041 77 A CA -0.725 51.374 52.037 0.103 0.000 0.711 77 A CB 1.811 20.841 19.000 0.050 0.000 1.240 77 A HN 0.739 nan 8.150 nan 0.000 0.420 78 L N 2.512 123.854 121.223 0.198 0.000 2.295 78 L HA 0.896 5.247 4.340 0.019 0.000 0.285 78 L C -0.496 176.441 176.870 0.113 0.000 1.035 78 L CA -0.381 54.580 54.840 0.202 0.000 0.806 78 L CB 1.414 43.628 42.059 0.258 0.000 1.214 78 L HN 0.777 nan 8.230 nan 0.000 0.426 79 M N 3.963 123.623 119.600 0.099 0.000 2.393 79 M HA 0.573 5.064 4.480 0.019 0.000 0.316 79 M C -1.007 175.337 176.300 0.073 0.000 1.087 79 M CA 0.077 55.422 55.300 0.075 0.000 0.937 79 M CB 2.028 34.669 32.600 0.068 0.000 1.668 79 M HN 0.634 nan 8.290 nan 0.000 0.438 80 T N 3.232 117.828 114.554 0.071 0.000 2.833 80 T HA 0.353 4.714 4.350 0.019 0.000 0.297 80 T C -0.939 173.795 174.700 0.058 0.000 1.015 80 T CA -0.487 61.657 62.100 0.073 0.000 0.963 80 T CB 0.774 69.702 68.868 0.100 0.000 0.955 80 T HN 0.627 nan 8.240 nan 0.000 0.449 81 E N 2.711 122.938 120.200 0.045 0.000 2.324 81 E HA 0.277 4.639 4.350 0.019 0.000 0.271 81 E C 0.250 176.870 176.600 0.034 0.000 1.028 81 E CA -0.104 56.317 56.400 0.034 0.000 0.890 81 E CB 0.474 30.187 29.700 0.022 0.000 1.004 81 E HN 0.641 nan 8.360 nan 0.000 0.431 82 T N 2.536 117.109 114.554 0.032 0.000 3.466 82 T HA 0.320 4.681 4.350 0.019 0.000 0.297 82 T C -1.756 172.958 174.700 0.023 0.000 1.640 82 T CA -1.244 60.873 62.100 0.028 0.000 1.631 82 T CB 0.822 69.712 68.868 0.037 0.000 0.928 82 T HN 0.342 nan 8.240 nan 0.000 0.688 83 P HA 0.021 nan 4.420 nan 0.000 0.223 83 P C 0.371 177.681 177.300 0.017 0.000 1.151 83 P CA 0.744 63.855 63.100 0.018 0.000 0.787 83 P CB 0.472 32.180 31.700 0.013 0.000 0.788 84 D N 0.640 121.048 120.400 0.013 0.000 2.165 84 D HA -0.014 4.638 4.640 0.019 0.000 0.213 84 D C 0.927 177.236 176.300 0.015 0.000 0.983 84 D CA 1.061 55.068 54.000 0.011 0.000 0.881 84 D CB -0.108 40.695 40.800 0.004 0.000 1.028 84 D HN 0.471 nan 8.370 nan 0.000 0.457 85 E N 0.529 120.737 120.200 0.014 0.000 2.248 85 E HA 0.371 4.733 4.350 0.019 0.000 0.267 85 E C -0.716 175.902 176.600 0.030 0.000 0.877 85 E CA -0.817 55.594 56.400 0.019 0.000 0.759 85 E CB 2.203 31.908 29.700 0.008 0.000 1.182 85 E HN -0.111 nan 8.360 nan 0.000 0.418 86 E N 1.614 121.842 120.200 0.048 0.000 2.442 86 E HA -0.096 4.266 4.350 0.019 0.000 0.262 86 E C -0.651 175.996 176.600 0.078 0.000 1.004 86 E CA -0.056 56.387 56.400 0.072 0.000 0.928 86 E CB 0.683 30.443 29.700 0.101 0.000 0.937 86 E HN 0.473 nan 8.360 nan 0.000 0.446 87 E N 4.112 124.373 120.200 0.103 0.000 2.129 87 E HA 0.116 4.477 4.350 0.019 0.000 0.283 87 E C -0.422 176.293 176.600 0.192 0.000 1.080 87 E CA 0.248 56.721 56.400 0.123 0.000 0.867 87 E CB 0.311 30.102 29.700 0.152 0.000 1.056 87 E HN 0.518 nan 8.360 nan 0.000 0.404 88 L N 3.309 124.622 121.223 0.149 0.000 3.184 88 L HA 0.284 4.636 4.340 0.019 0.000 0.283 88 L C 0.208 177.105 176.870 0.045 0.000 1.218 88 L CA -0.280 54.664 54.840 0.173 0.000 1.028 88 L CB 0.586 42.747 42.059 0.169 0.000 1.400 88 L HN 0.400 nan 8.230 nan 0.000 0.591 89 D N 1.338 121.771 120.400 0.055 0.000 2.402 89 D HA 0.113 4.764 4.640 0.019 0.000 0.235 89 D C 1.154 177.475 176.300 0.036 0.000 1.226 89 D CA 0.135 54.158 54.000 0.038 0.000 0.918 89 D CB 1.011 41.846 40.800 0.058 0.000 1.043 89 D HN 0.144 nan 8.370 nan 0.000 0.506 90 L N 2.631 123.800 121.223 -0.091 0.000 2.042 90 L HA -0.210 4.142 4.340 0.019 0.000 0.210 90 L C 2.268 179.103 176.870 -0.058 0.000 1.076 90 L CA 0.988 55.732 54.840 -0.160 0.000 0.749 90 L CB -0.116 41.796 42.059 -0.246 0.000 0.893 90 L HN 0.435 nan 8.230 nan 0.000 0.432 91 Q N -1.081 118.714 119.800 -0.008 0.000 2.172 91 Q HA -0.182 4.170 4.340 0.019 0.000 0.200 91 Q C 2.038 178.072 176.000 0.057 0.000 0.964 91 Q CA 1.335 57.146 55.803 0.014 0.000 0.855 91 Q CB -0.293 28.458 28.738 0.021 0.000 0.918 91 Q HN 0.422 nan 8.270 nan 0.000 0.444 92 F N 1.354 121.286 119.950 -0.030 0.000 2.084 92 F HA -0.163 4.366 4.527 0.005 0.000 0.296 92 F C 1.989 177.786 175.800 -0.005 0.000 1.111 92 F CA 1.054 59.047 58.000 -0.012 0.000 1.224 92 F CB -0.326 38.670 39.000 -0.006 0.000 0.991 92 F HN -0.054 nan 8.300 nan 0.000 0.471 93 L N 0.143 121.360 121.223 -0.009 0.000 1.989 93 L HA -0.253 4.099 4.340 0.019 0.000 0.211 93 L C 2.838 179.625 176.870 -0.138 0.000 1.071 93 L CA 1.435 56.220 54.840 -0.091 0.000 0.749 93 L CB -1.355 40.722 42.059 0.030 0.000 0.890 93 L HN 0.265 nan 8.230 nan 0.000 0.431 94 A N 0.037 122.803 122.820 -0.089 0.000 1.940 94 A HA -0.253 4.079 4.320 0.019 0.000 0.219 94 A C 2.495 180.022 177.584 -0.094 0.000 1.176 94 A CA 2.132 54.126 52.037 -0.071 0.000 0.631 94 A CB -0.780 18.193 19.000 -0.044 0.000 0.814 94 A HN 0.555 nan 8.150 nan 0.000 0.446 95 S N -0.773 114.847 115.700 -0.134 0.000 2.474 95 S HA -0.110 4.372 4.470 0.019 0.000 0.235 95 S C 1.681 176.166 174.600 -0.191 0.000 0.997 95 S CA 0.906 59.021 58.200 -0.142 0.000 0.949 95 S CB -0.294 62.828 63.200 -0.130 0.000 0.766 95 S HN 0.498 nan 8.310 nan 0.000 0.517 96 R N 0.414 120.748 120.500 -0.277 0.000 2.275 96 R HA 0.371 4.723 4.340 0.019 0.000 0.199 96 R C 0.627 176.875 176.300 -0.086 0.000 0.989 96 R CA 0.065 56.032 56.100 -0.221 0.000 1.016 96 R CB -0.809 29.311 30.300 -0.300 0.000 0.918 96 R HN 0.512 nan 8.270 nan 0.000 0.473 97 M N 0.982 120.537 119.600 -0.074 0.000 2.240 97 M HA 0.009 4.501 4.480 0.019 0.000 0.333 97 M C 0.210 176.508 176.300 -0.003 0.000 1.110 97 M CA -0.052 55.229 55.300 -0.031 0.000 1.173 97 M CB 0.488 33.068 32.600 -0.034 0.000 1.458 97 M HN -0.244 nan 8.290 nan 0.000 0.458 98 D N 1.243 121.658 120.400 0.025 0.000 2.453 98 D HA 0.079 4.731 4.640 0.019 0.000 0.223 98 D C 0.821 177.134 176.300 0.021 0.000 1.183 98 D CA -0.123 53.902 54.000 0.041 0.000 0.933 98 D CB 0.538 41.391 40.800 0.089 0.000 1.038 98 D HN 0.625 nan 8.370 nan 0.000 0.513 99 T N -0.770 113.790 114.554 0.009 0.000 3.085 99 T HA -0.125 4.237 4.350 0.019 0.000 0.263 99 T C 1.885 176.589 174.700 0.007 0.000 1.127 99 T CA 0.644 62.746 62.100 0.004 0.000 1.103 99 T CB -0.174 68.692 68.868 -0.003 0.000 0.921 99 T HN 0.270 nan 8.240 nan 0.000 0.510 100 S N 1.842 117.549 115.700 0.012 0.000 2.469 100 S HA -0.057 4.425 4.470 0.019 0.000 0.238 100 S C 1.488 176.096 174.600 0.014 0.000 0.998 100 S CA 0.495 58.702 58.200 0.012 0.000 0.957 100 S CB -0.398 62.811 63.200 0.016 0.000 0.764 100 S HN 0.647 nan 8.310 nan 0.000 0.514 101 K N 0.266 120.676 120.400 0.018 0.000 2.438 101 K HA 0.471 4.802 4.320 0.019 0.000 0.205 101 K C -0.623 175.985 176.600 0.012 0.000 1.033 101 K CA -0.109 56.188 56.287 0.017 0.000 1.089 101 K CB 0.649 33.164 32.500 0.026 0.000 0.857 101 K HN 0.319 nan 8.250 nan 0.000 0.522 102 L N 0.104 121.334 121.223 0.010 0.000 2.371 102 L HA 0.364 4.716 4.340 0.019 0.000 0.262 102 L C -0.021 176.857 176.870 0.013 0.000 1.006 102 L CA -0.705 54.142 54.840 0.012 0.000 0.818 102 L CB 2.095 44.160 42.059 0.010 0.000 1.354 102 L HN -0.025 nan 8.230 nan 0.000 0.415 103 D N 1.038 121.450 120.400 0.020 0.000 2.454 103 D HA 0.270 4.921 4.640 0.019 0.000 0.214 103 D C -0.435 175.887 176.300 0.038 0.000 1.088 103 D CA 0.528 54.540 54.000 0.021 0.000 0.855 103 D CB 1.914 42.728 40.800 0.022 0.000 1.025 103 D HN 0.124 nan 8.370 nan 0.000 0.502 104 L N 0.688 121.945 121.223 0.056 0.000 2.611 104 L HA 0.376 4.727 4.340 0.019 0.000 0.260 104 L C -2.122 174.801 176.870 0.088 0.000 0.924 104 L CA -0.429 54.470 54.840 0.098 0.000 0.901 104 L CB 2.121 44.260 42.059 0.134 0.000 1.369 104 L HN -0.235 nan 8.230 nan 0.000 0.415 105 I N 5.558 126.186 120.570 0.098 0.000 2.355 105 I HA 0.419 4.600 4.170 0.019 0.000 0.288 105 I C -0.586 175.592 176.117 0.102 0.000 0.999 105 I CA -0.509 60.837 61.300 0.078 0.000 1.163 105 I CB 1.516 39.545 38.000 0.049 0.000 1.316 105 I HN 0.479 nan 8.210 nan 0.000 0.454 106 L N 6.849 128.135 121.223 0.106 0.000 2.350 106 L HA 0.554 4.905 4.340 0.019 0.000 0.275 106 L C -0.468 176.481 176.870 0.131 0.000 1.099 106 L CA -0.730 54.195 54.840 0.142 0.000 0.808 106 L CB 1.270 43.412 42.059 0.137 0.000 1.149 106 L HN 0.273 nan 8.230 nan 0.000 0.442 107 V N 2.057 122.066 119.914 0.158 0.000 2.588 107 V HA 0.520 4.651 4.120 0.019 0.000 0.304 107 V C -0.470 175.757 176.094 0.221 0.000 1.042 107 V CA -0.594 61.804 62.300 0.164 0.000 0.877 107 V CB 1.832 33.698 31.823 0.071 0.000 0.996 107 V HN 0.843 nan 8.190 nan 0.000 0.425 108 E N 2.771 123.141 120.200 0.284 0.000 2.343 108 E HA 0.550 4.912 4.350 0.019 0.000 0.278 108 E C 0.475 177.193 176.600 0.196 0.000 0.910 108 E CA 0.172 56.708 56.400 0.226 0.000 0.757 108 E CB 2.113 31.897 29.700 0.140 0.000 1.218 108 E HN 1.023 nan 8.360 nan 0.000 0.435 109 G N 2.774 111.647 108.800 0.120 0.000 2.175 109 G HA2 -0.257 3.715 3.960 0.019 0.000 0.244 109 G HA3 -0.257 3.715 3.960 0.019 0.000 0.244 109 G C -0.309 174.512 174.900 -0.132 0.000 0.982 109 G CA 0.118 45.217 45.100 -0.003 0.000 0.641 109 G HN 0.365 nan 8.290 nan 0.000 0.527 110 F N 0.941 120.883 119.950 -0.012 0.000 2.384 110 F HA 0.532 5.069 4.527 0.017 0.000 0.338 110 F C 1.673 177.419 175.800 -0.090 0.000 1.103 110 F CA -0.028 57.911 58.000 -0.103 0.000 1.157 110 F CB 1.185 40.160 39.000 -0.042 0.000 1.167 110 F HN -0.078 nan 8.300 nan 0.000 0.529 111 K N 0.755 121.185 120.400 0.049 0.000 2.063 111 K HA -0.098 4.234 4.320 0.019 0.000 0.208 111 K C 0.032 176.537 176.600 -0.160 0.000 1.048 111 K CA 1.208 57.482 56.287 -0.021 0.000 0.928 111 K CB -0.020 32.520 32.500 0.067 0.000 0.713 111 K HN 0.543 nan 8.250 nan 0.000 0.442 112 H N 0.599 119.715 119.070 0.076 0.000 2.646 112 H HA 0.212 4.780 4.556 0.020 0.000 0.328 112 H C -0.996 174.342 175.328 0.018 0.000 0.998 112 H CA -0.420 55.653 56.048 0.043 0.000 1.225 112 H CB 1.214 30.994 29.762 0.029 0.000 1.457 112 H HN 0.177 nan 8.280 nan 0.000 0.505 113 E N 2.928 123.168 120.200 0.067 0.000 2.373 113 E HA 0.195 4.557 4.350 0.019 0.000 0.251 113 E C -0.817 175.746 176.600 -0.063 0.000 0.923 113 E CA -0.598 55.792 56.400 -0.017 0.000 0.798 113 E CB 1.493 31.188 29.700 -0.008 0.000 1.303 113 E HN 0.465 nan 8.360 nan 0.000 0.412 114 E N 2.702 122.836 120.200 -0.110 0.000 2.427 114 E HA 0.259 4.621 4.350 0.019 0.000 0.259 114 E C -0.614 175.660 176.600 -0.543 0.000 1.267 114 E CA -0.021 56.239 56.400 -0.233 0.000 1.425 114 E CB -0.139 29.530 29.700 -0.053 0.000 1.482 114 E HN 0.444 nan 8.360 nan 0.000 0.460 115 I N -2.732 117.505 120.570 -0.555 0.000 3.263 115 I HA 0.647 4.829 4.170 0.019 0.000 0.314 115 I C -0.233 175.724 176.117 -0.266 0.000 1.269 115 I CA -2.018 59.032 61.300 -0.417 0.000 0.942 115 I CB 0.959 38.854 38.000 -0.176 0.000 1.305 115 I HN -0.033 nan 8.210 nan 0.000 0.474 116 A N 1.619 124.390 122.820 -0.081 0.000 2.603 116 A HA 0.336 4.668 4.320 0.019 0.000 0.235 116 A C -0.006 177.445 177.584 -0.221 0.000 1.035 116 A CA 0.770 52.771 52.037 -0.060 0.000 0.755 116 A CB -0.195 18.834 19.000 0.048 0.000 0.954 116 A HN 0.729 nan 8.150 nan 0.000 0.511 117 K N 1.562 121.810 120.400 -0.253 0.000 2.525 117 K HA 0.623 4.954 4.320 0.019 0.000 0.254 117 K C -1.504 174.866 176.600 -0.385 0.000 0.934 117 K CA -0.441 55.662 56.287 -0.307 0.000 0.802 117 K CB 1.466 33.864 32.500 -0.171 0.000 1.295 117 K HN 0.645 nan 8.250 nan 0.000 0.433 118 I N 3.626 123.848 120.570 -0.580 0.000 2.377 118 I HA 0.337 4.518 4.170 0.019 0.000 0.293 118 I C -0.523 175.381 176.117 -0.356 0.000 0.987 118 I CA -1.138 59.845 61.300 -0.529 0.000 1.185 118 I CB 1.857 39.381 38.000 -0.793 0.000 1.341 118 I HN 0.212 nan 8.210 nan 0.000 0.455 119 V N 7.102 126.882 119.914 -0.223 0.000 2.547 119 V HA 0.464 4.595 4.120 0.019 0.000 0.299 119 V C 0.062 176.103 176.094 -0.088 0.000 1.040 119 V CA -0.614 61.588 62.300 -0.163 0.000 0.913 119 V CB 1.827 33.539 31.823 -0.186 0.000 0.992 119 V HN 0.457 nan 8.190 nan 0.000 0.449 120 L N 4.245 125.438 121.223 -0.050 0.000 2.331 120 L HA 0.664 5.016 4.340 0.019 0.000 0.275 120 L C -0.978 175.944 176.870 0.087 0.000 1.022 120 L CA -0.437 54.422 54.840 0.032 0.000 0.812 120 L CB 1.683 43.777 42.059 0.058 0.000 1.257 120 L HN 0.579 nan 8.230 nan 0.000 0.435 121 F N 2.347 122.287 119.950 -0.016 0.000 2.573 121 F HA 0.522 5.061 4.527 0.019 0.000 0.316 121 F C -0.675 175.172 175.800 0.077 0.000 1.148 121 F CA -0.559 57.471 58.000 0.049 0.000 0.940 121 F CB 1.571 40.596 39.000 0.041 0.000 1.214 121 F HN 0.376 nan 8.300 nan 0.000 0.448 122 R N 4.742 124.915 120.500 -0.546 0.000 2.439 122 R HA 0.227 4.578 4.340 0.019 0.000 0.310 122 R C 0.145 176.009 176.300 -0.728 0.000 0.955 122 R CA -0.384 55.457 56.100 -0.432 0.000 0.853 122 R CB 1.471 31.665 30.300 -0.176 0.000 1.171 122 R HN 0.873 nan 8.270 nan 0.000 0.449 123 D N 2.746 122.866 120.400 -0.467 0.000 2.116 123 D HA -0.117 4.535 4.640 0.019 0.000 0.193 123 D C 1.539 177.739 176.300 -0.166 0.000 0.998 123 D CA 1.982 55.832 54.000 -0.249 0.000 0.836 123 D CB 0.075 40.916 40.800 0.068 0.000 0.951 123 D HN 0.795 nan 8.370 nan 0.000 0.449 124 G N -0.876 107.851 108.800 -0.122 0.000 2.882 124 G HA2 0.076 4.047 3.960 0.019 0.000 0.206 124 G HA3 0.076 4.047 3.960 0.019 0.000 0.206 124 G C 1.152 175.998 174.900 -0.091 0.000 1.155 124 G CA 0.573 45.625 45.100 -0.081 0.000 0.800 124 G HN 0.355 nan 8.290 nan 0.000 0.524 125 A N -0.760 121.988 122.820 -0.121 0.000 2.238 125 A HA 0.505 4.836 4.320 0.019 0.000 0.210 125 A C 2.011 179.515 177.584 -0.133 0.000 1.179 125 A CA 1.182 53.175 52.037 -0.072 0.000 0.827 125 A CB -0.136 18.867 19.000 0.005 0.000 0.856 125 A HN 1.392 nan 8.150 nan 0.000 0.488 126 G N -1.370 107.335 108.800 -0.159 0.000 2.175 126 G HA2 -0.197 3.775 3.960 0.019 0.000 0.244 126 G HA3 -0.197 3.775 3.960 0.019 0.000 0.244 126 G C 0.090 174.799 174.900 -0.318 0.000 0.982 126 G CA 0.220 45.181 45.100 -0.231 0.000 0.641 126 G HN 0.662 nan 8.290 nan 0.000 0.527 127 H N 0.505 119.475 119.070 -0.167 0.000 2.487 127 H HA 0.490 5.058 4.556 0.020 0.000 0.333 127 H C 0.791 176.193 175.328 0.125 0.000 1.114 127 H CA -0.326 55.611 56.048 -0.184 0.000 1.310 127 H CB 0.935 30.349 29.762 -0.582 0.000 1.462 127 H HN 0.220 nan 8.280 nan 0.000 0.516 128 R N 2.394 123.028 120.500 0.224 0.000 2.539 128 R HA 0.082 4.433 4.340 0.019 0.000 0.275 128 R C -1.490 174.988 176.300 0.297 0.000 1.077 128 R CA -1.429 54.816 56.100 0.242 0.000 1.097 128 R CB 0.482 30.851 30.300 0.115 0.000 1.018 128 R HN 0.436 nan 8.270 nan 0.000 0.483 129 P HA -0.102 nan 4.420 nan 0.000 0.221 129 P C 0.094 177.355 177.300 -0.065 0.000 1.150 129 P CA 1.004 63.948 63.100 -0.259 0.000 0.800 129 P CB 0.330 31.759 31.700 -0.452 0.000 0.787 130 E N 0.191 120.397 120.200 0.011 0.000 2.265 130 E HA -0.194 4.167 4.350 0.019 0.000 0.196 130 E C 1.616 178.266 176.600 0.082 0.000 0.996 130 E CA 0.995 57.411 56.400 0.027 0.000 0.832 130 E CB -0.713 29.003 29.700 0.028 0.000 0.756 130 E HN 0.585 nan 8.360 nan 0.000 0.491 131 E N 0.394 120.698 120.200 0.173 0.000 2.489 131 E HA 0.009 4.371 4.350 0.019 0.000 0.193 131 E C -0.002 176.825 176.600 0.379 0.000 1.057 131 E CA -0.131 56.423 56.400 0.256 0.000 0.866 131 E CB -0.009 29.838 29.700 0.245 0.000 0.916 131 E HN 0.178 nan 8.360 nan 0.000 0.500 132 L N 2.637 124.011 121.223 0.253 0.000 2.455 132 L HA 0.063 4.414 4.340 0.019 0.000 0.272 132 L C 0.142 177.004 176.870 -0.014 0.000 1.174 132 L CA -0.580 54.283 54.840 0.039 0.000 0.869 132 L CB 1.146 43.156 42.059 -0.083 0.000 1.130 132 L HN 0.127 nan 8.230 nan 0.000 0.474 133 V N 3.280 123.150 119.914 -0.074 0.000 2.334 133 V HA 0.422 4.553 4.120 0.019 0.000 0.267 133 V C 0.026 176.064 176.094 -0.094 0.000 1.040 133 V CA -0.354 61.912 62.300 -0.058 0.000 0.866 133 V CB 0.708 32.511 31.823 -0.033 0.000 1.019 133 V HN 0.535 nan 8.190 nan 0.000 0.468 134 I N 5.808 126.333 120.570 -0.074 0.000 2.442 134 I HA 0.345 4.526 4.170 0.019 0.000 0.279 134 I C 0.305 176.384 176.117 -0.064 0.000 1.081 134 I CA -0.479 60.774 61.300 -0.079 0.000 1.197 134 I CB 0.577 38.529 38.000 -0.079 0.000 1.394 134 I HN 0.853 nan 8.210 nan 0.000 0.488 135 D N 4.317 124.680 120.400 -0.062 0.000 2.398 135 D HA 0.069 4.721 4.640 0.019 0.000 0.264 135 D C 1.433 177.673 176.300 -0.099 0.000 1.263 135 D CA -0.557 53.400 54.000 -0.072 0.000 1.037 135 D CB 0.583 41.348 40.800 -0.059 0.000 1.101 135 D HN 0.462 nan 8.370 nan 0.000 0.551 136 R N -1.212 119.179 120.500 -0.181 0.000 2.235 136 R HA -0.076 4.275 4.340 0.019 0.000 0.213 136 R C 1.197 177.390 176.300 -0.178 0.000 1.059 136 R CA 1.075 57.053 56.100 -0.202 0.000 0.997 136 R CB -0.791 29.356 30.300 -0.255 0.000 0.884 136 R HN 0.552 nan 8.270 nan 0.000 0.462 137 H N 0.204 119.260 119.070 -0.023 0.000 2.548 137 H HA 0.175 4.743 4.556 0.020 0.000 0.268 137 H C -0.022 175.271 175.328 -0.058 0.000 0.975 137 H CA -0.217 55.815 56.048 -0.027 0.000 1.195 137 H CB 0.587 30.329 29.762 -0.033 0.000 1.397 137 H HN -0.090 nan 8.280 nan 0.000 0.572 138 V N 3.131 123.057 119.914 0.020 0.000 2.470 138 V HA -0.048 4.084 4.120 0.019 0.000 0.276 138 V C 1.433 177.504 176.094 -0.038 0.000 1.040 138 V CA 0.344 62.614 62.300 -0.049 0.000 1.008 138 V CB 0.553 32.330 31.823 -0.077 0.000 0.990 138 V HN 0.447 nan 8.190 nan 0.000 0.477 139 I N 2.117 122.645 120.570 -0.070 0.000 3.941 139 I HA 0.712 4.894 4.170 0.019 0.000 0.321 139 I C 0.664 176.805 176.117 0.040 0.000 1.284 139 I CA 0.371 61.678 61.300 0.011 0.000 1.226 139 I CB 0.338 38.318 38.000 -0.033 0.000 1.045 139 I HN 0.577 nan 8.210 nan 0.000 0.420 140 A N 0.334 123.091 122.820 -0.105 0.000 2.583 140 A HA 0.678 5.010 4.320 0.019 0.000 0.292 140 A C -1.462 175.996 177.584 -0.211 0.000 1.045 140 A CA -0.449 51.460 52.037 -0.212 0.000 0.672 140 A CB 1.317 20.015 19.000 -0.503 0.000 1.283 140 A HN -0.073 nan 8.150 nan 0.000 0.419 141 V N 1.147 120.947 119.914 -0.189 0.000 2.409 141 V HA 0.665 4.797 4.120 0.019 0.000 0.291 141 V C 0.546 176.567 176.094 -0.122 0.000 1.020 141 V CA -0.054 62.163 62.300 -0.139 0.000 0.848 141 V CB 1.335 33.093 31.823 -0.109 0.000 0.990 141 V HN 1.603 nan 8.190 nan 0.000 0.430 142 A N 3.896 126.668 122.820 -0.079 0.000 2.269 142 A HA 0.762 5.094 4.320 0.019 0.000 0.302 142 A C 0.136 177.745 177.584 0.043 0.000 1.266 142 A CA -0.075 51.943 52.037 -0.031 0.000 0.894 142 A CB 0.839 19.844 19.000 0.007 0.000 1.147 142 A HN 0.763 nan 8.150 nan 0.000 0.537 143 S N 0.408 116.141 115.700 0.055 0.000 2.599 143 S HA 0.520 5.002 4.470 0.019 0.000 0.287 143 S C -0.038 174.629 174.600 0.111 0.000 1.105 143 S CA -0.143 58.143 58.200 0.143 0.000 0.899 143 S CB 1.357 64.651 63.200 0.156 0.000 1.100 143 S HN 0.773 nan 8.310 nan 0.000 0.482 144 D N 1.018 121.504 120.400 0.143 0.000 2.369 144 D HA 0.119 4.771 4.640 0.019 0.000 0.211 144 D C 0.517 176.882 176.300 0.107 0.000 1.077 144 D CA 0.154 54.208 54.000 0.090 0.000 0.842 144 D CB -0.172 40.657 40.800 0.048 0.000 0.947 144 D HN 0.346 nan 8.370 nan 0.000 0.509 145 V N -3.145 116.866 119.914 0.161 0.000 2.876 145 V HA 0.635 4.767 4.120 0.019 0.000 0.312 145 V C -2.910 173.231 176.094 0.077 0.000 1.085 145 V CA -2.346 60.030 62.300 0.128 0.000 0.945 145 V CB 1.895 33.829 31.823 0.185 0.000 1.017 145 V HN -0.214 nan 8.190 nan 0.000 0.428 146 P HA 0.386 nan 4.420 nan 0.000 0.267 146 P C -1.057 176.236 177.300 -0.011 0.000 1.205 146 P CA 0.132 63.239 63.100 0.012 0.000 0.765 146 P CB 0.898 32.604 31.700 0.010 0.000 0.828 147 L N 2.574 123.776 121.223 -0.035 0.000 2.370 147 L HA 0.453 4.805 4.340 0.019 0.000 0.266 147 L C 0.383 177.223 176.870 -0.050 0.000 1.002 147 L CA -0.937 53.864 54.840 -0.065 0.000 0.818 147 L CB 1.956 43.944 42.059 -0.118 0.000 1.325 147 L HN 0.245 nan 8.230 nan 0.000 0.418 148 N N 2.353 121.025 118.700 -0.047 0.000 2.426 148 N HA 0.640 5.391 4.740 0.019 0.000 0.257 148 N C -1.417 174.067 175.510 -0.043 0.000 1.002 148 N CA -0.096 52.932 53.050 -0.036 0.000 0.942 148 N CB 0.615 39.087 38.487 -0.025 0.000 1.112 148 N HN 0.467 nan 8.380 nan 0.000 0.499 149 L N 1.574 122.772 121.223 -0.041 0.000 2.309 149 L HA 0.439 4.791 4.340 0.019 0.000 0.261 149 L C 0.936 177.787 176.870 -0.032 0.000 1.021 149 L CA -0.897 53.916 54.840 -0.046 0.000 0.823 149 L CB 1.915 43.937 42.059 -0.061 0.000 1.366 149 L HN 0.558 nan 8.230 nan 0.000 0.423 150 D N 0.399 120.780 120.400 -0.032 0.000 2.117 150 D HA -0.081 4.570 4.640 0.019 0.000 0.198 150 D C 0.698 176.991 176.300 -0.013 0.000 0.982 150 D CA 1.172 55.160 54.000 -0.021 0.000 0.828 150 D CB -0.068 40.718 40.800 -0.023 0.000 0.967 150 D HN 0.259 nan 8.370 nan 0.000 0.464 151 V N -1.643 118.257 119.914 -0.023 0.000 3.211 151 V HA 0.700 4.832 4.120 0.019 0.000 0.319 151 V C 0.373 176.453 176.094 -0.023 0.000 1.096 151 V CA -1.172 61.121 62.300 -0.011 0.000 1.029 151 V CB 1.145 32.954 31.823 -0.023 0.000 1.137 151 V HN 0.198 nan 8.190 nan 0.000 0.453 152 A N 1.406 124.223 122.820 -0.006 0.000 2.555 152 A HA 0.434 4.766 4.320 0.019 0.000 0.233 152 A C -0.343 177.162 177.584 -0.131 0.000 1.060 152 A CA 0.287 52.294 52.037 -0.049 0.000 0.759 152 A CB -0.377 18.598 19.000 -0.041 0.000 0.995 152 A HN 1.438 nan 8.150 nan 0.000 0.506 153 L N 2.778 123.931 121.223 -0.117 0.000 2.343 153 L HA 0.641 4.992 4.340 0.019 0.000 0.278 153 L C -0.949 175.845 176.870 -0.126 0.000 0.996 153 L CA -0.244 54.526 54.840 -0.118 0.000 0.831 153 L CB 1.048 43.066 42.059 -0.070 0.000 1.232 153 L HN 0.658 nan 8.230 nan 0.000 0.413 154 L N 2.975 124.104 121.223 -0.157 0.000 2.330 154 L HA 0.533 4.885 4.340 0.019 0.000 0.271 154 L C -0.568 176.266 176.870 -0.061 0.000 1.013 154 L CA -0.967 53.789 54.840 -0.140 0.000 0.816 154 L CB 1.613 43.526 42.059 -0.242 0.000 1.287 154 L HN 0.495 nan 8.230 nan 0.000 0.435 155 D N 1.503 121.885 120.400 -0.031 0.000 2.325 155 D HA 0.098 4.749 4.640 0.019 0.000 0.251 155 D C 0.730 177.032 176.300 0.004 0.000 1.196 155 D CA 0.166 54.165 54.000 -0.002 0.000 0.866 155 D CB 1.318 42.121 40.800 0.005 0.000 1.101 155 D HN 0.518 nan 8.370 nan 0.000 0.476 156 I N 3.840 124.420 120.570 0.016 0.000 2.614 156 I HA -0.187 3.995 4.170 0.019 0.000 0.258 156 I C 0.945 177.070 176.117 0.014 0.000 1.189 156 I CA 0.643 61.956 61.300 0.021 0.000 1.462 156 I CB 0.181 38.201 38.000 0.034 0.000 1.092 156 I HN 0.320 nan 8.210 nan 0.000 0.442 157 N N 0.473 119.181 118.700 0.013 0.000 2.336 157 N HA -0.030 4.721 4.740 0.019 0.000 0.189 157 N C -0.049 175.467 175.510 0.010 0.000 1.113 157 N CA 0.273 53.328 53.050 0.009 0.000 0.858 157 N CB 0.061 38.553 38.487 0.009 0.000 0.970 157 N HN 0.264 nan 8.380 nan 0.000 0.471 158 D N 1.343 121.750 120.400 0.013 0.000 2.557 158 D HA 0.125 4.777 4.640 0.019 0.000 0.236 158 D C 1.255 177.569 176.300 0.023 0.000 1.154 158 D CA -0.390 53.620 54.000 0.017 0.000 0.985 158 D CB 0.620 41.431 40.800 0.018 0.000 1.010 158 D HN -0.236 nan 8.370 nan 0.000 0.516 159 V N 2.813 122.738 119.914 0.018 0.000 2.343 159 V HA -0.196 3.936 4.120 0.019 0.000 0.247 159 V C 2.269 178.384 176.094 0.036 0.000 1.051 159 V CA 1.378 63.690 62.300 0.020 0.000 1.036 159 V CB -0.227 31.599 31.823 0.004 0.000 0.654 159 V HN 0.456 nan 8.190 nan 0.000 0.451 160 E N 0.737 120.957 120.200 0.034 0.000 2.110 160 E HA -0.153 4.209 4.350 0.019 0.000 0.193 160 E C 2.369 179.006 176.600 0.062 0.000 0.988 160 E CA 1.457 57.883 56.400 0.044 0.000 0.804 160 E CB -0.694 29.027 29.700 0.034 0.000 0.745 160 E HN 0.630 nan 8.360 nan 0.000 0.458 161 G N 1.516 110.352 108.800 0.060 0.000 2.418 161 G HA2 -0.230 3.741 3.960 0.019 0.000 0.217 161 G HA3 -0.230 3.741 3.960 0.019 0.000 0.217 161 G C 1.619 176.589 174.900 0.116 0.000 1.158 161 G CA 0.685 45.831 45.100 0.077 0.000 0.771 161 G HN 0.219 nan 8.290 nan 0.000 0.545 162 L N 1.474 122.757 121.223 0.100 0.000 2.046 162 L HA 0.143 4.495 4.340 0.019 0.000 0.208 162 L C 3.042 180.032 176.870 0.200 0.000 1.077 162 L CA 2.120 57.045 54.840 0.141 0.000 0.747 162 L CB -0.818 41.304 42.059 0.105 0.000 0.896 162 L HN 0.236 nan 8.230 nan 0.000 0.432 163 A N -0.983 121.921 122.820 0.140 0.000 1.972 163 A HA -0.209 4.122 4.320 0.019 0.000 0.219 163 A C 1.959 179.627 177.584 0.141 0.000 1.169 163 A CA 1.827 53.942 52.037 0.131 0.000 0.635 163 A CB -0.747 18.302 19.000 0.082 0.000 0.810 163 A HN 0.525 nan 8.150 nan 0.000 0.446 164 D N -1.184 119.300 120.400 0.141 0.000 2.117 164 D HA -0.105 4.547 4.640 0.019 0.000 0.198 164 D C 1.575 177.974 176.300 0.165 0.000 0.982 164 D CA 1.125 55.202 54.000 0.129 0.000 0.828 164 D CB -0.421 40.449 40.800 0.116 0.000 0.967 164 D HN 0.510 nan 8.370 nan 0.000 0.464 165 F N 1.077 121.074 119.950 0.077 0.000 2.186 165 F HA -0.167 4.372 4.527 0.019 0.000 0.299 165 F C 2.047 177.928 175.800 0.135 0.000 1.090 165 F CA 0.878 58.931 58.000 0.087 0.000 1.307 165 F CB -0.023 39.012 39.000 0.058 0.000 1.019 165 F HN -0.219 nan 8.300 nan 0.000 0.489 166 V N -0.290 119.770 119.914 0.244 0.000 2.307 166 V HA -0.281 3.851 4.120 0.019 0.000 0.245 166 V C 2.405 178.611 176.094 0.186 0.000 1.045 166 V CA 1.642 64.073 62.300 0.219 0.000 1.024 166 V CB -0.855 31.124 31.823 0.260 0.000 0.651 166 V HN 0.257 nan 8.190 nan 0.000 0.449 167 V N 0.045 120.033 119.914 0.124 0.000 2.282 167 V HA -0.356 3.775 4.120 0.019 0.000 0.249 167 V C 2.436 178.540 176.094 0.017 0.000 1.057 167 V CA 2.447 64.790 62.300 0.072 0.000 1.032 167 V CB -0.756 31.099 31.823 0.053 0.000 0.645 167 V HN 0.596 nan 8.190 nan 0.000 0.447 168 E N -1.338 118.850 120.200 -0.021 0.000 2.106 168 E HA -0.258 4.104 4.350 0.019 0.000 0.192 168 E C 1.857 178.394 176.600 -0.105 0.000 0.984 168 E CA 1.576 57.930 56.400 -0.075 0.000 0.806 168 E CB -0.255 29.386 29.700 -0.097 0.000 0.750 168 E HN 0.789 nan 8.360 nan 0.000 0.458 169 W N 0.841 121.939 121.300 -0.337 0.000 2.358 169 W HA -0.163 4.508 4.660 0.018 0.000 0.303 169 W C 1.819 178.247 176.519 -0.150 0.000 1.208 169 W CA 1.441 58.610 57.345 -0.293 0.000 1.274 169 W CB -0.111 29.126 29.460 -0.371 0.000 1.138 169 W HN -0.015 nan 8.180 nan 0.000 0.515 170 M N 0.363 119.871 119.600 -0.154 0.000 2.159 170 M HA -0.280 4.211 4.480 0.019 0.000 0.263 170 M C 2.149 178.259 176.300 -0.317 0.000 1.063 170 M CA 1.950 57.053 55.300 -0.328 0.000 1.110 170 M CB -0.626 31.943 32.600 -0.052 0.000 1.374 170 M HN 0.101 nan 8.290 nan 0.000 0.411 171 Q N 0.116 119.794 119.800 -0.203 0.000 2.170 171 Q HA -0.168 4.183 4.340 0.019 0.000 0.203 171 Q C 1.639 177.520 176.000 -0.198 0.000 0.976 171 Q CA 1.198 56.904 55.803 -0.161 0.000 0.858 171 Q CB -0.106 28.570 28.738 -0.104 0.000 0.907 171 Q HN 0.495 nan 8.270 nan 0.000 0.433 172 K N -0.188 120.049 120.400 -0.272 0.000 2.432 172 K HA -0.050 4.282 4.320 0.019 0.000 0.196 172 K C 1.823 178.235 176.600 -0.312 0.000 1.038 172 K CA 0.419 56.550 56.287 -0.259 0.000 0.986 172 K CB 0.343 32.697 32.500 -0.243 0.000 0.782 172 K HN 0.119 nan 8.250 nan 0.000 0.485 173 Q N 0.410 119.955 119.800 -0.425 0.000 2.165 173 Q HA 0.025 4.377 4.340 0.019 0.000 0.197 173 Q C 0.716 176.576 176.000 -0.233 0.000 0.952 173 Q CA 0.638 56.205 55.803 -0.393 0.000 0.848 173 Q CB -0.407 27.990 28.738 -0.569 0.000 0.931 173 Q HN 0.335 nan 8.270 nan 0.000 0.470 174 N N 0.000 118.581 118.700 -0.199 0.000 1.763 174 N HA 0.000 4.752 4.740 0.019 0.000 0.220 174 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 174 N CB 0.000 38.421 38.487 -0.109 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667