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 2xpl_1_B DATA FIRST_RESID 53 DATA SEQUENCE HMDPGTVLEI SRSLKKRMQD ILKKDNANNL EGRPATGKIE NVEEISDILM DATA SEQUENCE SKALQESLLD EGILDEIKGW LEPLPDKSMP NIKIRKRLLD VLKTMKIHKE DATA SEQUENCE HLVTSGVGKI VYFYSINPKE SKEVRASAKA LVQKWTNEVF KP 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 53 H HA 0.000 nan 4.556 nan 0.000 0.296 53 H C 0.000 175.327 175.328 -0.001 0.000 0.993 53 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 53 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 54 M N 2.430 122.065 119.600 0.058 0.000 2.180 54 M HA 0.289 4.764 4.480 -0.008 0.000 0.350 54 M C -1.003 175.300 176.300 0.006 0.000 1.125 54 M CA -0.801 54.492 55.300 -0.011 0.000 1.031 54 M CB 0.912 33.518 32.600 0.011 0.000 1.623 54 M HN 0.270 nan 8.290 nan 0.000 0.451 55 D N 6.959 127.353 120.400 -0.011 0.000 2.423 55 D HA 0.064 4.699 4.640 -0.008 0.000 0.238 55 D C -1.579 174.722 176.300 0.001 0.000 1.142 55 D CA -0.981 53.016 54.000 -0.004 0.000 0.884 55 D CB 0.702 41.496 40.800 -0.010 0.000 1.199 55 D HN 0.432 nan 8.370 nan 0.000 0.438 56 P HA -0.087 nan 4.420 nan 0.000 0.221 56 P C 1.396 178.696 177.300 -0.000 0.000 1.150 56 P CA 0.903 64.005 63.100 0.004 0.000 0.800 56 P CB 0.171 31.873 31.700 0.004 0.000 0.787 57 G N 0.058 108.857 108.800 -0.002 0.000 2.469 57 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.219 57 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.219 57 G C 1.464 176.361 174.900 -0.005 0.000 1.150 57 G CA 1.679 46.777 45.100 -0.004 0.000 0.763 57 G HN 0.222 nan 8.290 nan 0.000 0.561 58 T N 0.733 115.282 114.554 -0.007 0.000 2.770 58 T HA -0.060 4.285 4.350 -0.008 0.000 0.263 58 T C 2.547 177.243 174.700 -0.007 0.000 1.039 58 T CA 1.037 63.132 62.100 -0.009 0.000 1.142 58 T CB -0.363 68.497 68.868 -0.014 0.000 0.868 58 T HN 0.047 nan 8.240 nan 0.000 0.435 59 V N 1.901 121.813 119.914 -0.003 0.000 2.250 59 V HA -0.180 3.936 4.120 -0.008 0.000 0.250 59 V C 2.451 178.542 176.094 -0.005 0.000 1.060 59 V CA 1.699 63.998 62.300 -0.001 0.000 1.030 59 V CB -0.772 31.053 31.823 0.004 0.000 0.643 59 V HN 0.324 nan 8.190 nan 0.000 0.445 60 L N 0.028 121.249 121.223 -0.004 0.000 2.083 60 L HA -0.152 4.183 4.340 -0.008 0.000 0.209 60 L C 2.378 179.243 176.870 -0.007 0.000 1.083 60 L CA 2.238 57.075 54.840 -0.006 0.000 0.752 60 L CB -0.750 41.307 42.059 -0.004 0.000 0.899 60 L HN 0.428 nan 8.230 nan 0.000 0.433 61 E N -0.443 119.753 120.200 -0.007 0.000 2.077 61 E HA -0.230 4.115 4.350 -0.008 0.000 0.193 61 E C 2.237 178.832 176.600 -0.008 0.000 0.989 61 E CA 1.712 58.108 56.400 -0.006 0.000 0.800 61 E CB -0.176 29.520 29.700 -0.006 0.000 0.746 61 E HN 0.621 nan 8.360 nan 0.000 0.452 62 I N 0.350 120.915 120.570 -0.009 0.000 2.226 62 I HA -0.248 3.918 4.170 -0.008 0.000 0.245 62 I C 2.387 178.495 176.117 -0.015 0.000 1.100 62 I CA 0.782 62.075 61.300 -0.010 0.000 1.374 62 I CB -0.185 37.809 38.000 -0.009 0.000 1.057 62 I HN 0.080 nan 8.210 nan 0.000 0.413 63 S N 0.546 116.235 115.700 -0.017 0.000 2.356 63 S HA -0.157 4.309 4.470 -0.008 0.000 0.223 63 S C 2.068 176.653 174.600 -0.024 0.000 1.032 63 S CA 1.242 59.427 58.200 -0.025 0.000 1.005 63 S CB -0.278 62.908 63.200 -0.024 0.000 0.867 63 S HN 0.369 nan 8.310 nan 0.000 0.449 64 R N 0.819 121.310 120.500 -0.016 0.000 2.096 64 R HA -0.022 4.314 4.340 -0.008 0.000 0.235 64 R C 2.725 179.020 176.300 -0.009 0.000 1.127 64 R CA 1.296 57.389 56.100 -0.012 0.000 0.968 64 R CB -0.481 29.814 30.300 -0.007 0.000 0.861 64 R HN 0.320 nan 8.270 nan 0.000 0.440 65 S N 0.799 116.494 115.700 -0.008 0.000 2.356 65 S HA -0.130 4.335 4.470 -0.008 0.000 0.223 65 S C 1.857 176.455 174.600 -0.004 0.000 1.032 65 S CA 1.078 59.276 58.200 -0.003 0.000 1.005 65 S CB -0.156 63.042 63.200 -0.002 0.000 0.867 65 S HN 0.222 nan 8.310 nan 0.000 0.449 66 L N 2.038 123.250 121.223 -0.017 0.000 2.046 66 L HA 0.012 4.347 4.340 -0.008 0.000 0.208 66 L C 2.329 179.175 176.870 -0.041 0.000 1.077 66 L CA 2.034 56.855 54.840 -0.032 0.000 0.747 66 L CB -0.763 41.265 42.059 -0.051 0.000 0.896 66 L HN 0.268 nan 8.230 nan 0.000 0.432 67 K N -0.224 120.153 120.400 -0.039 0.000 2.001 67 K HA -0.303 4.013 4.320 -0.008 0.000 0.214 67 K C 2.338 178.937 176.600 -0.001 0.000 1.050 67 K CA 2.232 58.498 56.287 -0.034 0.000 0.934 67 K CB -0.230 32.253 32.500 -0.028 0.000 0.718 67 K HN 0.322 nan 8.250 nan 0.000 0.443 68 K N 0.690 121.096 120.400 0.010 0.000 2.097 68 K HA -0.185 4.130 4.320 -0.008 0.000 0.206 68 K C 2.265 178.894 176.600 0.049 0.000 1.049 68 K CA 1.287 57.591 56.287 0.027 0.000 0.933 68 K CB -0.096 32.416 32.500 0.020 0.000 0.717 68 K HN 0.078 nan 8.250 nan 0.000 0.442 69 R N 0.300 120.827 120.500 0.045 0.000 2.081 69 R HA -0.086 4.249 4.340 -0.008 0.000 0.235 69 R C 2.259 178.648 176.300 0.148 0.000 1.131 69 R CA 1.758 57.904 56.100 0.076 0.000 0.960 69 R CB -0.127 30.207 30.300 0.057 0.000 0.856 69 R HN 0.258 nan 8.270 nan 0.000 0.436 70 M N 0.156 119.832 119.600 0.126 0.000 2.117 70 M HA -0.207 4.268 4.480 -0.008 0.000 0.262 70 M C 2.326 178.855 176.300 0.383 0.000 1.065 70 M CA 1.824 57.275 55.300 0.251 0.000 1.114 70 M CB -0.286 32.233 32.600 -0.135 0.000 1.361 70 M HN 0.243 nan 8.290 nan 0.000 0.408 71 Q N 0.473 120.388 119.800 0.192 0.000 2.061 71 Q HA -0.208 4.128 4.340 -0.008 0.000 0.204 71 Q C 1.649 177.731 176.000 0.137 0.000 0.984 71 Q CA 1.615 57.513 55.803 0.159 0.000 0.846 71 Q CB -0.203 28.587 28.738 0.087 0.000 0.902 71 Q HN 0.466 nan 8.270 nan 0.000 0.421 72 D N 0.330 120.798 120.400 0.114 0.000 2.144 72 D HA -0.128 4.508 4.640 -0.008 0.000 0.199 72 D C 1.797 178.141 176.300 0.073 0.000 0.984 72 D CA 0.991 55.038 54.000 0.079 0.000 0.834 72 D CB -0.120 40.719 40.800 0.064 0.000 0.955 72 D HN 0.262 nan 8.370 nan 0.000 0.465 73 I N 0.164 120.805 120.570 0.118 0.000 2.233 73 I HA -0.202 3.964 4.170 -0.008 0.000 0.243 73 I C 2.283 178.363 176.117 -0.063 0.000 1.093 73 I CA 0.325 61.655 61.300 0.050 0.000 1.380 73 I CB -0.071 38.015 38.000 0.145 0.000 1.067 73 I HN -0.007 nan 8.210 nan 0.000 0.413 74 L N 1.263 122.491 121.223 0.008 0.000 1.989 74 L HA -0.245 4.090 4.340 -0.008 0.000 0.211 74 L C 2.377 179.219 176.870 -0.046 0.000 1.071 74 L CA 2.019 56.805 54.840 -0.090 0.000 0.749 74 L CB -0.627 41.495 42.059 0.106 0.000 0.890 74 L HN 0.071 nan 8.230 nan 0.000 0.431 75 K N -0.578 119.828 120.400 0.010 0.000 2.147 75 K HA -0.226 4.089 4.320 -0.008 0.000 0.205 75 K C 2.148 178.739 176.600 -0.015 0.000 1.049 75 K CA 1.688 57.977 56.287 0.004 0.000 0.936 75 K CB -0.199 32.313 32.500 0.020 0.000 0.722 75 K HN 0.328 nan 8.250 nan 0.000 0.446 76 K N 1.242 121.629 120.400 -0.020 0.000 2.057 76 K HA -0.160 4.156 4.320 -0.008 0.000 0.206 76 K C 1.368 177.938 176.600 -0.049 0.000 1.050 76 K CA 1.855 58.126 56.287 -0.027 0.000 0.935 76 K CB 0.060 32.548 32.500 -0.020 0.000 0.715 76 K HN -0.057 nan 8.250 nan 0.000 0.439 77 D N 0.588 120.937 120.400 -0.085 0.000 2.117 77 D HA -0.125 4.510 4.640 -0.008 0.000 0.197 77 D C 1.619 177.872 176.300 -0.078 0.000 0.987 77 D CA 0.916 54.852 54.000 -0.106 0.000 0.829 77 D CB -0.287 40.401 40.800 -0.186 0.000 0.961 77 D HN 0.244 nan 8.370 nan 0.000 0.460 78 N N 0.343 119.003 118.700 -0.067 0.000 2.166 78 N HA -0.078 4.657 4.740 -0.008 0.000 0.186 78 N C 1.610 177.103 175.510 -0.028 0.000 1.019 78 N CA 1.155 54.181 53.050 -0.041 0.000 0.856 78 N CB -0.306 38.165 38.487 -0.027 0.000 0.993 78 N HN 0.127 nan 8.380 nan 0.000 0.426 79 A N 0.878 123.683 122.820 -0.025 0.000 2.014 79 A HA -0.054 4.261 4.320 -0.008 0.000 0.218 79 A C 1.972 179.544 177.584 -0.020 0.000 1.163 79 A CA 1.030 53.056 52.037 -0.018 0.000 0.652 79 A CB -0.240 18.752 19.000 -0.013 0.000 0.808 79 A HN 0.198 nan 8.150 nan 0.000 0.449 80 N N 0.477 119.160 118.700 -0.028 0.000 2.135 80 N HA -0.143 4.593 4.740 -0.008 0.000 0.186 80 N C 1.722 177.217 175.510 -0.025 0.000 1.027 80 N CA 1.208 54.242 53.050 -0.027 0.000 0.849 80 N CB -0.706 37.761 38.487 -0.033 0.000 1.002 80 N HN 0.655 nan 8.380 nan 0.000 0.425 81 N N 1.339 120.021 118.700 -0.030 0.000 2.036 81 N HA -0.158 4.578 4.740 -0.008 0.000 0.195 81 N C 1.734 177.233 175.510 -0.018 0.000 1.037 81 N CA 1.055 54.090 53.050 -0.026 0.000 0.855 81 N CB -0.263 38.207 38.487 -0.029 0.000 1.033 81 N HN 0.160 nan 8.380 nan 0.000 0.423 82 L N 0.860 122.074 121.223 -0.016 0.000 2.187 82 L HA -0.141 4.194 4.340 -0.008 0.000 0.213 82 L C 2.409 179.273 176.870 -0.011 0.000 1.100 82 L CA 1.165 55.998 54.840 -0.012 0.000 0.765 82 L CB -0.269 41.784 42.059 -0.010 0.000 0.904 82 L HN 0.346 nan 8.230 nan 0.000 0.437 83 E N -0.646 119.547 120.200 -0.012 0.000 2.358 83 E HA -0.062 4.283 4.350 -0.008 0.000 0.195 83 E C 1.426 178.020 176.600 -0.010 0.000 1.010 83 E CA 0.646 57.040 56.400 -0.010 0.000 0.856 83 E CB 0.205 29.899 29.700 -0.011 0.000 0.795 83 E HN 0.454 nan 8.360 nan 0.000 0.504 84 G N 0.969 109.762 108.800 -0.012 0.000 2.176 84 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.232 84 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.232 84 G C 0.037 174.929 174.900 -0.013 0.000 0.986 84 G CA 0.081 45.175 45.100 -0.011 0.000 0.643 84 G HN 0.169 nan 8.290 nan 0.000 0.522 85 R N 0.914 121.405 120.500 -0.015 0.000 2.410 85 R HA 0.507 4.843 4.340 -0.008 0.000 0.288 85 R C -2.432 173.855 176.300 -0.022 0.000 1.051 85 R CA -1.695 54.395 56.100 -0.017 0.000 1.021 85 R CB 0.655 30.945 30.300 -0.017 0.000 1.032 85 R HN 0.078 nan 8.270 nan 0.000 0.481 86 P HA 0.016 nan 4.420 nan 0.000 0.268 86 P C -1.088 176.190 177.300 -0.036 0.000 1.205 86 P CA -0.027 63.057 63.100 -0.026 0.000 0.771 86 P CB 0.838 32.525 31.700 -0.022 0.000 0.858 87 A N 2.361 125.153 122.820 -0.047 0.000 2.302 87 A HA 0.425 4.741 4.320 -0.008 0.000 0.295 87 A C 1.043 178.582 177.584 -0.074 0.000 1.235 87 A CA 0.170 52.166 52.037 -0.068 0.000 0.876 87 A CB -0.346 18.601 19.000 -0.087 0.000 1.133 87 A HN 0.629 nan 8.150 nan 0.000 0.533 88 T N -0.760 113.750 114.554 -0.073 0.000 2.975 88 T HA 0.189 4.534 4.350 -0.008 0.000 0.261 88 T C 1.670 176.322 174.700 -0.080 0.000 0.984 88 T CA 0.895 62.956 62.100 -0.063 0.000 0.911 88 T CB 0.003 68.849 68.868 -0.038 0.000 1.127 88 T HN 0.720 nan 8.240 nan 0.000 0.514 89 G N 2.658 111.394 108.800 -0.106 0.000 2.476 89 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.218 89 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.218 89 G C 1.590 176.389 174.900 -0.168 0.000 1.164 89 G CA 0.889 45.922 45.100 -0.111 0.000 0.768 89 G HN 0.529 nan 8.290 nan 0.000 0.560 90 K N -0.452 119.743 120.400 -0.341 0.000 2.025 90 K HA 0.011 4.327 4.320 -0.008 0.000 0.207 90 K C 2.402 178.911 176.600 -0.152 0.000 1.049 90 K CA 0.942 56.898 56.287 -0.552 0.000 0.933 90 K CB -0.269 31.716 32.500 -0.859 0.000 0.714 90 K HN 0.282 nan 8.250 nan 0.000 0.438 91 I N 2.482 122.995 120.570 -0.095 0.000 2.286 91 I HA -0.232 3.933 4.170 -0.008 0.000 0.248 91 I C 1.565 177.696 176.117 0.023 0.000 1.115 91 I CA 1.681 62.975 61.300 -0.009 0.000 1.392 91 I CB -0.102 37.887 38.000 -0.018 0.000 1.065 91 I HN 0.142 nan 8.210 nan 0.000 0.418 92 E N -0.230 119.976 120.200 0.009 0.000 2.358 92 E HA -0.063 4.282 4.350 -0.008 0.000 0.195 92 E C 1.157 177.797 176.600 0.067 0.000 1.010 92 E CA 0.588 57.006 56.400 0.030 0.000 0.856 92 E CB -0.042 29.667 29.700 0.015 0.000 0.795 92 E HN 0.552 nan 8.360 nan 0.000 0.504 93 N N -0.273 118.494 118.700 0.112 0.000 2.171 93 N HA -0.002 4.734 4.740 -0.008 0.000 0.212 93 N C 1.343 176.997 175.510 0.239 0.000 1.184 93 N CA 0.119 53.275 53.050 0.178 0.000 0.888 93 N CB 1.123 39.751 38.487 0.234 0.000 1.038 93 N HN -0.015 nan 8.380 nan 0.000 0.517 94 V N 1.754 121.829 119.914 0.269 0.000 2.515 94 V HA -0.159 3.957 4.120 -0.008 0.000 0.250 94 V C 1.939 178.114 176.094 0.134 0.000 1.058 94 V CA 1.798 64.275 62.300 0.295 0.000 1.064 94 V CB -0.038 31.982 31.823 0.327 0.000 0.675 94 V HN 0.205 nan 8.190 nan 0.000 0.461 95 E N -0.152 120.106 120.200 0.098 0.000 2.017 95 E HA -0.296 4.050 4.350 -0.008 0.000 0.193 95 E C 2.146 178.771 176.600 0.041 0.000 0.997 95 E CA 1.682 58.117 56.400 0.058 0.000 0.804 95 E CB -0.203 29.525 29.700 0.047 0.000 0.757 95 E HN 0.788 nan 8.360 nan 0.000 0.448 96 E N 1.105 121.332 120.200 0.046 0.000 2.051 96 E HA -0.194 4.152 4.350 -0.008 0.000 0.192 96 E C 2.180 178.787 176.600 0.012 0.000 0.991 96 E CA 0.958 57.376 56.400 0.030 0.000 0.799 96 E CB -0.097 29.626 29.700 0.037 0.000 0.748 96 E HN 0.196 nan 8.360 nan 0.000 0.449 97 I N 0.840 121.419 120.570 0.015 0.000 2.226 97 I HA -0.259 3.906 4.170 -0.008 0.000 0.245 97 I C 2.615 178.683 176.117 -0.081 0.000 1.100 97 I CA 0.964 62.236 61.300 -0.047 0.000 1.374 97 I CB -0.312 37.632 38.000 -0.092 0.000 1.057 97 I HN 0.133 nan 8.210 nan 0.000 0.413 98 S N 0.634 116.302 115.700 -0.053 0.000 2.359 98 S HA -0.246 4.219 4.470 -0.008 0.000 0.223 98 S C 1.623 176.202 174.600 -0.035 0.000 1.039 98 S CA 1.836 60.008 58.200 -0.047 0.000 1.042 98 S CB -0.425 62.771 63.200 -0.007 0.000 0.915 98 S HN 0.434 nan 8.310 nan 0.000 0.439 99 D N 1.137 121.528 120.400 -0.015 0.000 2.133 99 D HA -0.126 4.509 4.640 -0.008 0.000 0.192 99 D C 1.772 178.060 176.300 -0.019 0.000 1.001 99 D CA 1.179 55.172 54.000 -0.011 0.000 0.844 99 D CB -0.411 40.389 40.800 -0.001 0.000 0.944 99 D HN 0.418 nan 8.370 nan 0.000 0.447 100 I N 0.040 120.594 120.570 -0.027 0.000 2.406 100 I HA -0.141 4.024 4.170 -0.008 0.000 0.249 100 I C 2.294 178.383 176.117 -0.046 0.000 1.122 100 I CA 0.335 61.617 61.300 -0.030 0.000 1.431 100 I CB -0.080 37.902 38.000 -0.030 0.000 1.087 100 I HN -0.058 nan 8.210 nan 0.000 0.424 101 L N -0.027 121.155 121.223 -0.067 0.000 2.265 101 L HA -0.156 4.179 4.340 -0.008 0.000 0.215 101 L C 2.278 179.110 176.870 -0.064 0.000 1.117 101 L CA 1.284 56.074 54.840 -0.084 0.000 0.782 101 L CB -0.279 41.711 42.059 -0.115 0.000 0.914 101 L HN 0.325 nan 8.230 nan 0.000 0.441 102 M N -1.636 117.937 119.600 -0.046 0.000 2.495 102 M HA 0.031 4.506 4.480 -0.008 0.000 0.237 102 M C 1.009 177.295 176.300 -0.023 0.000 1.131 102 M CA -0.036 55.244 55.300 -0.032 0.000 1.032 102 M CB 0.310 32.896 32.600 -0.023 0.000 1.513 102 M HN 0.027 nan 8.290 nan 0.000 0.488 103 S N 1.476 117.163 115.700 -0.022 0.000 2.629 103 S HA -0.011 4.455 4.470 -0.008 0.000 0.302 103 S C 1.032 175.625 174.600 -0.012 0.000 1.244 103 S CA 0.226 58.418 58.200 -0.013 0.000 1.098 103 S CB 0.466 63.660 63.200 -0.010 0.000 0.858 103 S HN 0.330 nan 8.310 nan 0.000 0.502 104 K N 4.290 124.687 120.400 -0.006 0.000 2.097 104 K HA -0.098 4.217 4.320 -0.008 0.000 0.206 104 K C 2.277 178.878 176.600 0.001 0.000 1.049 104 K CA 1.474 57.759 56.287 -0.002 0.000 0.933 104 K CB -0.289 32.212 32.500 0.001 0.000 0.717 104 K HN 0.736 nan 8.250 nan 0.000 0.442 105 A N 0.684 123.507 122.820 0.005 0.000 2.070 105 A HA -0.086 4.230 4.320 -0.008 0.000 0.220 105 A C 1.881 179.468 177.584 0.006 0.000 1.159 105 A CA 1.213 53.257 52.037 0.012 0.000 0.656 105 A CB -0.307 18.708 19.000 0.026 0.000 0.800 105 A HN 0.184 nan 8.150 nan 0.000 0.453 106 L N -2.212 119.009 121.223 -0.004 0.000 2.537 106 L HA 0.017 4.353 4.340 -0.008 0.000 0.224 106 L C 2.515 179.370 176.870 -0.024 0.000 1.065 106 L CA 0.233 55.065 54.840 -0.013 0.000 0.860 106 L CB -0.456 41.592 42.059 -0.019 0.000 1.086 106 L HN 0.372 nan 8.230 nan 0.000 0.482 107 Q N 0.641 120.424 119.800 -0.029 0.000 2.096 107 Q HA -0.319 4.017 4.340 -0.008 0.000 0.208 107 Q C 1.997 177.967 176.000 -0.050 0.000 0.993 107 Q CA 2.265 58.039 55.803 -0.049 0.000 0.862 107 Q CB -0.038 28.673 28.738 -0.045 0.000 0.915 107 Q HN 0.456 nan 8.270 nan 0.000 0.416 108 E N -0.338 119.854 120.200 -0.014 0.000 2.077 108 E HA -0.167 4.179 4.350 -0.008 0.000 0.193 108 E C 2.022 178.627 176.600 0.009 0.000 0.989 108 E CA 1.329 57.737 56.400 0.014 0.000 0.800 108 E CB 0.119 29.838 29.700 0.032 0.000 0.746 108 E HN 0.175 nan 8.360 nan 0.000 0.452 109 S N 0.635 116.333 115.700 -0.003 0.000 2.356 109 S HA -0.141 4.324 4.470 -0.008 0.000 0.223 109 S C 1.982 176.568 174.600 -0.023 0.000 1.032 109 S CA 0.982 59.178 58.200 -0.007 0.000 1.005 109 S CB -0.254 62.942 63.200 -0.008 0.000 0.867 109 S HN 0.236 nan 8.310 nan 0.000 0.449 110 L N 1.144 122.342 121.223 -0.042 0.000 2.012 110 L HA -0.138 4.197 4.340 -0.008 0.000 0.210 110 L C 2.333 179.155 176.870 -0.080 0.000 1.073 110 L CA 1.171 55.973 54.840 -0.064 0.000 0.748 110 L CB -0.705 41.305 42.059 -0.082 0.000 0.891 110 L HN 0.274 nan 8.230 nan 0.000 0.431 111 L N -0.393 120.763 121.223 -0.111 0.000 2.012 111 L HA -0.266 4.069 4.340 -0.008 0.000 0.210 111 L C 2.307 179.169 176.870 -0.014 0.000 1.073 111 L CA 1.580 56.317 54.840 -0.171 0.000 0.748 111 L CB -0.630 41.183 42.059 -0.409 0.000 0.891 111 L HN 0.308 nan 8.230 nan 0.000 0.431 112 D N 0.017 120.442 120.400 0.040 0.000 2.178 112 D HA -0.232 4.403 4.640 -0.008 0.000 0.201 112 D C 1.880 178.191 176.300 0.019 0.000 0.980 112 D CA 0.929 54.963 54.000 0.056 0.000 0.842 112 D CB 0.132 40.956 40.800 0.039 0.000 0.948 112 D HN 0.093 nan 8.370 nan 0.000 0.472 113 E N -0.885 119.313 120.200 -0.004 0.000 2.494 113 E HA 0.214 4.559 4.350 -0.008 0.000 0.193 113 E C 0.957 177.545 176.600 -0.020 0.000 1.074 113 E CA 0.572 56.964 56.400 -0.013 0.000 0.867 113 E CB -0.314 29.374 29.700 -0.020 0.000 0.924 113 E HN 0.299 nan 8.360 nan 0.000 0.502 114 G N 0.849 109.637 108.800 -0.020 0.000 2.198 114 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.257 114 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.257 114 G C 0.838 175.707 174.900 -0.051 0.000 1.042 114 G CA 0.401 45.484 45.100 -0.028 0.000 0.791 114 G HN 0.396 nan 8.290 nan 0.000 0.502 115 I N 0.014 120.539 120.570 -0.075 0.000 2.454 115 I HA -0.023 4.143 4.170 -0.008 0.000 0.254 115 I C 2.553 178.604 176.117 -0.110 0.000 1.156 115 I CA 1.488 62.729 61.300 -0.099 0.000 1.433 115 I CB -0.093 37.836 38.000 -0.119 0.000 1.082 115 I HN 0.431 nan 8.210 nan 0.000 0.432 116 L N -0.042 121.117 121.223 -0.108 0.000 2.079 116 L HA -0.264 4.071 4.340 -0.008 0.000 0.210 116 L C 2.084 178.917 176.870 -0.061 0.000 1.081 116 L CA 1.360 56.140 54.840 -0.100 0.000 0.752 116 L CB -1.026 40.958 42.059 -0.125 0.000 0.896 116 L HN 0.252 nan 8.230 nan 0.000 0.433 117 D N 0.030 120.403 120.400 -0.045 0.000 2.104 117 D HA -0.200 4.436 4.640 -0.008 0.000 0.194 117 D C 2.136 178.436 176.300 -0.000 0.000 0.994 117 D CA 1.265 55.256 54.000 -0.015 0.000 0.830 117 D CB -0.096 40.699 40.800 -0.008 0.000 0.959 117 D HN 0.292 nan 8.370 nan 0.000 0.452 118 E N 0.257 120.438 120.200 -0.031 0.000 2.072 118 E HA -0.048 4.298 4.350 -0.008 0.000 0.191 118 E C 2.326 178.875 176.600 -0.084 0.000 0.985 118 E CA 0.278 56.656 56.400 -0.037 0.000 0.801 118 E CB -0.226 29.406 29.700 -0.113 0.000 0.750 118 E HN 0.340 nan 8.360 nan 0.000 0.452 119 I N 0.898 121.382 120.570 -0.143 0.000 2.163 119 I HA -0.333 3.833 4.170 -0.008 0.000 0.243 119 I C 2.441 178.571 176.117 0.021 0.000 1.085 119 I CA 1.298 62.523 61.300 -0.126 0.000 1.347 119 I CB -0.327 37.601 38.000 -0.120 0.000 1.044 119 I HN 0.088 nan 8.210 nan 0.000 0.408 120 K N 1.295 121.710 120.400 0.025 0.000 2.015 120 K HA -0.235 4.080 4.320 -0.008 0.000 0.216 120 K C 2.155 178.826 176.600 0.120 0.000 1.052 120 K CA 2.124 58.447 56.287 0.061 0.000 0.937 120 K CB -0.677 31.849 32.500 0.042 0.000 0.719 120 K HN 0.384 nan 8.250 nan 0.000 0.446 121 G N 0.468 109.351 108.800 0.139 0.000 2.513 121 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.219 121 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.219 121 G C 0.929 176.003 174.900 0.289 0.000 1.160 121 G CA 1.178 46.397 45.100 0.198 0.000 0.767 121 G HN 0.479 nan 8.290 nan 0.000 0.571 122 W N 0.351 121.669 121.300 0.030 0.000 2.525 122 W HA 0.274 4.929 4.660 -0.007 0.000 0.259 122 W C 2.318 178.878 176.519 0.068 0.000 1.253 122 W CA 0.141 57.511 57.345 0.041 0.000 1.262 122 W CB -0.336 29.143 29.460 0.031 0.000 1.122 122 W HN 0.143 nan 8.180 nan 0.000 0.607 123 L N -0.090 121.298 121.223 0.276 0.000 2.529 123 L HA 0.083 4.418 4.340 -0.008 0.000 0.223 123 L C 1.345 178.402 176.870 0.310 0.000 1.113 123 L CA 0.239 55.224 54.840 0.241 0.000 0.861 123 L CB -0.420 41.652 42.059 0.022 0.000 1.012 123 L HN -0.097 nan 8.230 nan 0.000 0.461 124 E N 0.595 120.928 120.200 0.222 0.000 2.312 124 E HA 0.309 4.655 4.350 -0.008 0.000 0.259 124 E C -2.439 174.248 176.600 0.146 0.000 1.122 124 E CA -2.404 54.114 56.400 0.197 0.000 0.922 124 E CB -0.146 29.631 29.700 0.127 0.000 1.109 124 E HN -0.150 nan 8.360 nan 0.000 0.442 125 P HA 0.002 nan 4.420 nan 0.000 0.266 125 P C -0.603 176.717 177.300 0.034 0.000 1.195 125 P CA -0.135 63.004 63.100 0.064 0.000 0.768 125 P CB 0.279 31.997 31.700 0.031 0.000 0.838 126 L N 5.863 127.096 121.223 0.017 0.000 2.474 126 L HA 0.106 4.442 4.340 -0.008 0.000 0.259 126 L C -0.983 175.885 176.870 -0.002 0.000 1.232 126 L CA -0.828 54.010 54.840 -0.003 0.000 0.821 126 L CB -0.971 41.079 42.059 -0.015 0.000 1.108 126 L HN 0.384 nan 8.230 nan 0.000 0.495 127 P HA -0.191 nan 4.420 nan 0.000 0.217 127 P C 0.422 177.718 177.300 -0.006 0.000 1.151 127 P CA 1.481 64.577 63.100 -0.006 0.000 0.849 127 P CB -0.029 31.666 31.700 -0.009 0.000 0.787 128 D N -1.646 118.751 120.400 -0.006 0.000 2.319 128 D HA -0.018 4.618 4.640 -0.008 0.000 0.230 128 D C 0.469 176.768 176.300 -0.001 0.000 1.094 128 D CA -0.015 53.982 54.000 -0.005 0.000 0.856 128 D CB -0.604 40.193 40.800 -0.006 0.000 0.915 128 D HN 0.077 nan 8.370 nan 0.000 0.517 129 K N -1.177 119.223 120.400 0.001 0.000 3.553 129 K HA -0.175 4.141 4.320 -0.008 0.000 0.303 129 K C 0.140 176.749 176.600 0.014 0.000 1.327 129 K CA 0.923 57.213 56.287 0.005 0.000 0.983 129 K CB -2.031 30.470 32.500 0.002 0.000 1.275 129 K HN 0.449 nan 8.250 nan 0.000 0.453 130 S N 0.265 115.970 115.700 0.009 0.000 2.608 130 S HA 0.524 4.990 4.470 -0.008 0.000 0.261 130 S C 0.521 175.133 174.600 0.019 0.000 1.314 130 S CA -0.804 57.402 58.200 0.010 0.000 0.992 130 S CB 0.927 64.127 63.200 0.000 0.000 0.935 130 S HN 0.110 nan 8.310 nan 0.000 0.564 131 M N 1.336 120.946 119.600 0.018 0.000 2.478 131 M HA 0.488 4.964 4.480 -0.008 0.000 0.327 131 M C -2.481 173.836 176.300 0.028 0.000 1.187 131 M CA -2.431 52.889 55.300 0.034 0.000 1.022 131 M CB 0.084 32.688 32.600 0.007 0.000 1.629 131 M HN 0.469 nan 8.290 nan 0.000 0.461 132 P HA 0.035 nan 4.420 nan 0.000 0.270 132 P C -0.194 177.127 177.300 0.035 0.000 1.223 132 P CA -0.241 62.880 63.100 0.034 0.000 0.785 132 P CB 0.292 32.035 31.700 0.071 0.000 0.923 133 N N 1.496 120.205 118.700 0.016 0.000 2.407 133 N HA -0.086 4.649 4.740 -0.008 0.000 0.250 133 N C 1.249 176.783 175.510 0.041 0.000 1.236 133 N CA -0.161 52.900 53.050 0.018 0.000 0.879 133 N CB 0.320 38.811 38.487 0.008 0.000 1.088 133 N HN 0.273 nan 8.380 nan 0.000 0.450 134 I N 3.912 124.499 120.570 0.028 0.000 2.300 134 I HA -0.298 3.868 4.170 -0.008 0.000 0.252 134 I C 1.928 178.076 176.117 0.053 0.000 1.119 134 I CA 1.601 62.921 61.300 0.034 0.000 1.384 134 I CB 0.006 38.011 38.000 0.010 0.000 1.062 134 I HN 0.548 nan 8.210 nan 0.000 0.426 135 K N 0.200 120.628 120.400 0.048 0.000 2.148 135 K HA -0.069 4.247 4.320 -0.008 0.000 0.204 135 K C 2.133 178.783 176.600 0.083 0.000 1.050 135 K CA 1.643 57.963 56.287 0.055 0.000 0.942 135 K CB -0.509 32.018 32.500 0.045 0.000 0.724 135 K HN 0.423 nan 8.250 nan 0.000 0.446 136 I N 0.917 121.547 120.570 0.101 0.000 2.286 136 I HA -0.201 3.965 4.170 -0.008 0.000 0.245 136 I C 2.517 178.736 176.117 0.171 0.000 1.104 136 I CA 1.006 62.399 61.300 0.154 0.000 1.397 136 I CB -0.160 37.937 38.000 0.161 0.000 1.072 136 I HN 0.079 nan 8.210 nan 0.000 0.417 137 R N 0.934 121.539 120.500 0.176 0.000 2.073 137 R HA -0.166 4.169 4.340 -0.008 0.000 0.234 137 R C 2.289 178.693 176.300 0.172 0.000 1.134 137 R CA 1.350 57.598 56.100 0.247 0.000 0.952 137 R CB -0.432 30.044 30.300 0.294 0.000 0.850 137 R HN 0.352 nan 8.270 nan 0.000 0.433 138 K N 0.192 120.662 120.400 0.116 0.000 2.025 138 K HA -0.146 4.169 4.320 -0.008 0.000 0.207 138 K C 2.241 178.876 176.600 0.059 0.000 1.049 138 K CA 1.171 57.502 56.287 0.075 0.000 0.933 138 K CB -0.101 32.429 32.500 0.050 0.000 0.714 138 K HN -0.091 nan 8.250 nan 0.000 0.438 139 R N 1.291 121.832 120.500 0.069 0.000 2.092 139 R HA -0.031 4.304 4.340 -0.008 0.000 0.231 139 R C 1.934 178.262 176.300 0.046 0.000 1.119 139 R CA 1.194 57.328 56.100 0.056 0.000 0.970 139 R CB -0.349 29.991 30.300 0.067 0.000 0.864 139 R HN 0.129 nan 8.270 nan 0.000 0.440 140 L N -0.194 121.068 121.223 0.066 0.000 2.109 140 L HA -0.090 4.245 4.340 -0.008 0.000 0.207 140 L C 2.168 179.044 176.870 0.010 0.000 1.086 140 L CA 0.847 55.708 54.840 0.035 0.000 0.760 140 L CB -0.400 41.695 42.059 0.059 0.000 0.910 140 L HN 0.200 nan 8.230 nan 0.000 0.437 141 L N -0.284 120.943 121.223 0.007 0.000 2.046 141 L HA -0.256 4.080 4.340 -0.008 0.000 0.208 141 L C 2.165 179.024 176.870 -0.019 0.000 1.077 141 L CA 1.489 56.314 54.840 -0.025 0.000 0.747 141 L CB -0.577 41.466 42.059 -0.027 0.000 0.896 141 L HN 0.275 nan 8.230 nan 0.000 0.432 142 D N -0.379 120.018 120.400 -0.004 0.000 2.144 142 D HA -0.153 4.482 4.640 -0.008 0.000 0.199 142 D C 2.163 178.462 176.300 -0.003 0.000 0.984 142 D CA 0.764 54.760 54.000 -0.006 0.000 0.834 142 D CB 0.204 41.004 40.800 0.001 0.000 0.955 142 D HN -0.014 nan 8.370 nan 0.000 0.465 143 V N 0.280 120.193 119.914 -0.001 0.000 2.295 143 V HA -0.238 3.877 4.120 -0.008 0.000 0.246 143 V C 2.525 178.626 176.094 0.012 0.000 1.049 143 V CA 1.356 63.651 62.300 -0.008 0.000 1.024 143 V CB -0.461 31.344 31.823 -0.030 0.000 0.648 143 V HN 0.316 nan 8.190 nan 0.000 0.447 144 L N 0.370 121.619 121.223 0.044 0.000 2.079 144 L HA -0.232 4.104 4.340 -0.008 0.000 0.210 144 L C 2.564 179.523 176.870 0.149 0.000 1.081 144 L CA 2.246 57.173 54.840 0.144 0.000 0.752 144 L CB -0.712 41.497 42.059 0.250 0.000 0.896 144 L HN 0.486 nan 8.230 nan 0.000 0.433 145 K N -0.352 120.076 120.400 0.047 0.000 2.228 145 K HA -0.102 4.213 4.320 -0.008 0.000 0.202 145 K C 1.911 178.528 176.600 0.029 0.000 1.051 145 K CA 1.554 57.852 56.287 0.019 0.000 0.960 145 K CB -0.396 32.074 32.500 -0.051 0.000 0.743 145 K HN 0.268 nan 8.250 nan 0.000 0.458 146 T N -1.496 113.068 114.554 0.017 0.000 3.051 146 T HA 0.181 4.526 4.350 -0.008 0.000 0.255 146 T C 0.844 175.545 174.700 0.002 0.000 1.085 146 T CA -0.307 61.797 62.100 0.007 0.000 1.109 146 T CB -0.159 68.708 68.868 -0.001 0.000 0.921 146 T HN 0.078 nan 8.240 nan 0.000 0.488 147 M N 2.232 121.834 119.600 0.002 0.000 2.238 147 M HA 0.236 4.712 4.480 -0.008 0.000 0.347 147 M C 0.199 176.473 176.300 -0.043 0.000 1.173 147 M CA -0.197 55.086 55.300 -0.029 0.000 1.147 147 M CB 0.771 33.341 32.600 -0.049 0.000 1.547 147 M HN -0.048 nan 8.290 nan 0.000 0.455 148 K N 4.576 124.935 120.400 -0.069 0.000 2.480 148 K HA 0.271 4.586 4.320 -0.008 0.000 0.241 148 K C -0.636 175.800 176.600 -0.273 0.000 1.261 148 K CA 0.146 56.364 56.287 -0.115 0.000 1.193 148 K CB -1.054 31.464 32.500 0.029 0.000 1.598 148 K HN 0.571 nan 8.250 nan 0.000 0.278 149 I N 2.835 123.241 120.570 -0.275 0.000 2.396 149 I HA 0.018 4.183 4.170 -0.008 0.000 0.289 149 I C 0.990 176.866 176.117 -0.401 0.000 1.056 149 I CA -0.004 61.118 61.300 -0.296 0.000 1.365 149 I CB 0.345 38.135 38.000 -0.349 0.000 1.407 149 I HN 0.325 nan 8.210 nan 0.000 0.509 150 H N 4.887 124.058 119.070 0.169 0.000 2.858 150 H HA 0.265 4.816 4.556 -0.008 0.000 0.318 150 H C 0.703 175.958 175.328 -0.122 0.000 1.419 150 H CA -0.842 55.212 56.048 0.010 0.000 1.373 150 H CB 1.089 30.845 29.762 -0.010 0.000 1.915 150 H HN 0.448 nan 8.280 nan 0.000 0.704 151 K N 0.771 121.169 120.400 -0.004 0.000 2.032 151 K HA -0.163 4.153 4.320 -0.008 0.000 0.209 151 K C 1.742 178.247 176.600 -0.158 0.000 1.048 151 K CA 1.905 58.127 56.287 -0.107 0.000 0.927 151 K CB 0.042 32.488 32.500 -0.090 0.000 0.712 151 K HN 0.607 nan 8.250 nan 0.000 0.441 152 E N 0.427 120.496 120.200 -0.217 0.000 2.085 152 E HA -0.263 4.083 4.350 -0.008 0.000 0.194 152 E C 1.729 178.188 176.600 -0.235 0.000 0.994 152 E CA 1.798 58.041 56.400 -0.261 0.000 0.801 152 E CB -0.938 28.560 29.700 -0.337 0.000 0.743 152 E HN 0.630 nan 8.360 nan 0.000 0.453 153 H N 0.730 119.725 119.070 -0.124 0.000 2.387 153 H HA 0.003 4.555 4.556 -0.006 0.000 0.299 153 H C 2.383 177.582 175.328 -0.216 0.000 1.090 153 H CA 1.598 57.546 56.048 -0.166 0.000 1.332 153 H CB -0.003 29.637 29.762 -0.202 0.000 1.386 153 H HN 0.080 nan 8.280 nan 0.000 0.516 154 L N -0.598 120.532 121.223 -0.155 0.000 2.049 154 L HA -0.121 4.214 4.340 -0.008 0.000 0.203 154 L C 2.424 179.213 176.870 -0.135 0.000 1.074 154 L CA 0.418 55.121 54.840 -0.228 0.000 0.749 154 L CB -0.457 41.417 42.059 -0.308 0.000 0.907 154 L HN 0.092 nan 8.230 nan 0.000 0.439 155 V N 0.311 120.150 119.914 -0.125 0.000 2.311 155 V HA -0.383 3.732 4.120 -0.008 0.000 0.256 155 V C 2.398 178.451 176.094 -0.069 0.000 1.077 155 V CA 2.622 64.865 62.300 -0.094 0.000 1.067 155 V CB -0.952 30.811 31.823 -0.100 0.000 0.659 155 V HN 0.770 nan 8.190 nan 0.000 0.451 156 T N -3.954 110.560 114.554 -0.066 0.000 3.105 156 T HA 0.120 4.466 4.350 -0.008 0.000 0.253 156 T C 1.367 176.045 174.700 -0.037 0.000 1.047 156 T CA 0.705 62.778 62.100 -0.045 0.000 0.944 156 T CB 0.414 69.260 68.868 -0.037 0.000 1.016 156 T HN 0.594 nan 8.240 nan 0.000 0.544 157 S N -0.188 115.483 115.700 -0.049 0.000 2.575 157 S HA 0.485 4.950 4.470 -0.008 0.000 0.230 157 S C 2.043 176.628 174.600 -0.026 0.000 1.062 157 S CA 0.675 58.849 58.200 -0.042 0.000 0.913 157 S CB -0.302 62.861 63.200 -0.063 0.000 0.837 157 S HN 1.173 nan 8.310 nan 0.000 0.487 158 G N 1.060 109.847 108.800 -0.022 0.000 2.184 158 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.264 158 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.264 158 G C 0.863 175.783 174.900 0.034 0.000 0.975 158 G CA 0.546 45.651 45.100 0.009 0.000 0.642 158 G HN 1.023 nan 8.290 nan 0.000 0.536 159 V N 1.121 121.041 119.914 0.009 0.000 2.490 159 V HA 0.123 4.238 4.120 -0.008 0.000 0.250 159 V C 2.723 178.911 176.094 0.156 0.000 1.061 159 V CA 2.999 65.328 62.300 0.049 0.000 1.064 159 V CB -0.617 31.202 31.823 -0.007 0.000 0.670 159 V HN 0.839 nan 8.190 nan 0.000 0.461 160 G N -0.830 108.057 108.800 0.144 0.000 2.432 160 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.219 160 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.219 160 G C 1.592 176.660 174.900 0.279 0.000 1.135 160 G CA 0.969 46.254 45.100 0.308 0.000 0.767 160 G HN 0.549 nan 8.290 nan 0.000 0.550 161 K N -0.359 120.155 120.400 0.190 0.000 2.057 161 K HA 0.002 4.317 4.320 -0.008 0.000 0.206 161 K C 2.249 179.015 176.600 0.276 0.000 1.050 161 K CA 0.935 57.347 56.287 0.209 0.000 0.935 161 K CB -0.203 32.372 32.500 0.125 0.000 0.715 161 K HN 0.245 nan 8.250 nan 0.000 0.439 162 I N 0.340 121.040 120.570 0.216 0.000 2.406 162 I HA -0.162 4.004 4.170 -0.008 0.000 0.249 162 I C 1.622 177.865 176.117 0.210 0.000 1.122 162 I CA 0.934 62.374 61.300 0.232 0.000 1.431 162 I CB 0.067 38.146 38.000 0.131 0.000 1.087 162 I HN -0.053 nan 8.210 nan 0.000 0.424 163 V N 0.061 120.052 119.914 0.129 0.000 2.343 163 V HA -0.323 3.793 4.120 -0.008 0.000 0.247 163 V C 2.325 178.504 176.094 0.142 0.000 1.051 163 V CA 2.257 64.582 62.300 0.041 0.000 1.036 163 V CB -1.212 30.626 31.823 0.026 0.000 0.654 163 V HN 0.560 nan 8.190 nan 0.000 0.451 164 Y N 0.320 120.710 120.300 0.150 0.000 2.128 164 Y HA -0.327 4.218 4.550 -0.008 0.000 0.284 164 Y C 2.293 178.308 175.900 0.191 0.000 1.154 164 Y CA 2.156 60.342 58.100 0.143 0.000 1.149 164 Y CB -0.421 38.130 38.460 0.150 0.000 0.976 164 Y HN 0.270 nan 8.280 nan 0.000 0.505 165 F N -0.335 119.696 119.950 0.134 0.000 2.126 165 F HA -0.296 4.226 4.527 -0.008 0.000 0.299 165 F C 1.749 177.591 175.800 0.071 0.000 1.096 165 F CA 1.675 59.728 58.000 0.089 0.000 1.255 165 F CB -1.024 38.094 39.000 0.196 0.000 0.997 165 F HN 0.102 nan 8.300 nan 0.000 0.479 166 Y N 0.636 120.781 120.300 -0.258 0.000 2.274 166 Y HA -0.190 4.356 4.550 -0.007 0.000 0.290 166 Y C 3.046 178.733 175.900 -0.355 0.000 1.145 166 Y CA 1.374 59.274 58.100 -0.333 0.000 1.203 166 Y CB -1.223 37.165 38.460 -0.120 0.000 0.984 166 Y HN 0.281 nan 8.280 nan 0.000 0.533 167 S N -0.138 115.453 115.700 -0.181 0.000 2.428 167 S HA -0.103 4.362 4.470 -0.008 0.000 0.230 167 S C 1.657 176.062 174.600 -0.326 0.000 1.014 167 S CA 1.167 59.221 58.200 -0.243 0.000 0.957 167 S CB -0.928 62.125 63.200 -0.246 0.000 0.784 167 S HN 0.588 nan 8.310 nan 0.000 0.499 168 I N -1.745 118.557 120.570 -0.445 0.000 4.139 168 I HA 0.376 4.541 4.170 -0.008 0.000 0.335 168 I C 0.246 176.166 176.117 -0.330 0.000 1.327 168 I CA -0.560 60.527 61.300 -0.355 0.000 1.112 168 I CB -0.307 37.486 38.000 -0.345 0.000 1.058 168 I HN -0.001 nan 8.210 nan 0.000 0.396 169 N N 4.911 123.286 118.700 -0.542 0.000 2.418 169 N HA 0.043 4.779 4.740 -0.008 0.000 0.277 169 N C -1.309 174.004 175.510 -0.327 0.000 1.317 169 N CA -1.593 51.097 53.050 -0.601 0.000 0.922 169 N CB 0.578 38.435 38.487 -1.050 0.000 1.194 169 N HN 0.211 nan 8.380 nan 0.000 0.485 170 P HA -0.108 nan 4.420 nan 0.000 0.231 170 P C -0.017 177.212 177.300 -0.118 0.000 1.158 170 P CA 1.075 64.098 63.100 -0.127 0.000 0.763 170 P CB 0.232 31.888 31.700 -0.074 0.000 0.805 171 K N -0.444 119.869 120.400 -0.145 0.000 2.437 171 K HA 0.122 4.437 4.320 -0.008 0.000 0.198 171 K C 0.423 176.932 176.600 -0.151 0.000 1.024 171 K CA 0.033 56.249 56.287 -0.118 0.000 1.148 171 K CB 0.307 32.755 32.500 -0.088 0.000 0.860 171 K HN 0.047 nan 8.250 nan 0.000 0.515 172 E N 0.945 121.033 120.200 -0.187 0.000 2.238 172 E HA 0.183 4.528 4.350 -0.008 0.000 0.267 172 E C -0.832 175.683 176.600 -0.141 0.000 0.887 172 E CA -0.617 55.658 56.400 -0.207 0.000 0.769 172 E CB 1.280 30.790 29.700 -0.317 0.000 1.187 172 E HN 0.009 nan 8.360 nan 0.000 0.416 173 S N 2.621 118.255 115.700 -0.110 0.000 2.572 173 S HA 0.045 4.511 4.470 -0.008 0.000 0.267 173 S C 0.929 175.485 174.600 -0.073 0.000 1.361 173 S CA -0.306 57.849 58.200 -0.075 0.000 1.009 173 S CB 0.608 63.776 63.200 -0.054 0.000 0.888 173 S HN 0.520 nan 8.310 nan 0.000 0.553 174 K N 0.934 121.299 120.400 -0.057 0.000 2.097 174 K HA -0.101 4.215 4.320 -0.008 0.000 0.205 174 K C 2.171 178.743 176.600 -0.047 0.000 1.050 174 K CA 1.188 57.443 56.287 -0.053 0.000 0.938 174 K CB -0.071 32.403 32.500 -0.043 0.000 0.718 174 K HN 0.745 nan 8.250 nan 0.000 0.442 175 E N 0.734 120.911 120.200 -0.038 0.000 2.208 175 E HA -0.123 4.223 4.350 -0.008 0.000 0.193 175 E C 1.693 178.277 176.600 -0.028 0.000 0.988 175 E CA 0.693 57.075 56.400 -0.030 0.000 0.828 175 E CB 0.332 30.019 29.700 -0.021 0.000 0.763 175 E HN 0.049 nan 8.360 nan 0.000 0.478 176 V N 0.956 120.853 119.914 -0.028 0.000 2.331 176 V HA -0.121 3.995 4.120 -0.008 0.000 0.242 176 V C 2.453 178.538 176.094 -0.015 0.000 1.034 176 V CA 1.266 63.563 62.300 -0.005 0.000 1.027 176 V CB -0.423 31.399 31.823 0.000 0.000 0.667 176 V HN 0.210 nan 8.190 nan 0.000 0.457 177 R N 0.193 120.657 120.500 -0.060 0.000 2.119 177 R HA -0.242 4.093 4.340 -0.008 0.000 0.246 177 R C 2.354 178.610 176.300 -0.073 0.000 1.146 177 R CA 1.733 57.783 56.100 -0.084 0.000 0.962 177 R CB -0.671 29.560 30.300 -0.115 0.000 0.863 177 R HN 0.551 nan 8.270 nan 0.000 0.442 178 A N 0.439 123.222 122.820 -0.061 0.000 1.877 178 A HA -0.147 4.168 4.320 -0.008 0.000 0.216 178 A C 2.255 179.799 177.584 -0.067 0.000 1.186 178 A CA 1.861 53.863 52.037 -0.059 0.000 0.620 178 A CB -0.411 18.561 19.000 -0.047 0.000 0.822 178 A HN 0.268 nan 8.150 nan 0.000 0.443 179 S N -0.233 115.431 115.700 -0.060 0.000 2.402 179 S HA 0.071 4.537 4.470 -0.008 0.000 0.229 179 S C 2.185 176.711 174.600 -0.123 0.000 1.021 179 S CA 0.962 59.116 58.200 -0.078 0.000 0.974 179 S CB -0.308 62.861 63.200 -0.052 0.000 0.800 179 S HN 0.771 nan 8.310 nan 0.000 0.484 180 A N 1.801 124.561 122.820 -0.100 0.000 1.929 180 A HA 0.004 4.320 4.320 -0.008 0.000 0.216 180 A C 2.054 179.540 177.584 -0.165 0.000 1.176 180 A CA 1.016 52.971 52.037 -0.137 0.000 0.628 180 A CB -0.305 18.674 19.000 -0.036 0.000 0.816 180 A HN 0.344 nan 8.150 nan 0.000 0.444 181 K N -0.222 120.105 120.400 -0.121 0.000 2.009 181 K HA -0.128 4.188 4.320 -0.008 0.000 0.210 181 K C 2.352 178.882 176.600 -0.117 0.000 1.049 181 K CA 1.189 57.417 56.287 -0.099 0.000 0.929 181 K CB -0.377 32.080 32.500 -0.073 0.000 0.714 181 K HN 0.422 nan 8.250 nan 0.000 0.440 182 A N 1.573 124.317 122.820 -0.127 0.000 1.927 182 A HA -0.212 4.103 4.320 -0.008 0.000 0.220 182 A C 2.155 179.590 177.584 -0.248 0.000 1.185 182 A CA 1.517 53.469 52.037 -0.142 0.000 0.639 182 A CB -0.748 18.181 19.000 -0.118 0.000 0.820 182 A HN 0.219 nan 8.150 nan 0.000 0.451 183 L N -0.761 120.229 121.223 -0.388 0.000 1.994 183 L HA -0.170 4.166 4.340 -0.008 0.000 0.208 183 L C 2.611 178.965 176.870 -0.860 0.000 1.071 183 L CA 1.319 55.682 54.840 -0.796 0.000 0.745 183 L CB -0.515 40.940 42.059 -1.007 0.000 0.892 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 V N -0.566 119.072 119.914 -0.459 0.000 2.252 184 V HA -0.354 3.761 4.120 -0.008 0.000 0.249 184 V C 2.596 178.671 176.094 -0.031 0.000 1.056 184 V CA 1.731 63.957 62.300 -0.124 0.000 1.022 184 V CB -0.647 31.207 31.823 0.051 0.000 0.641 184 V HN 0.505 nan 8.190 nan 0.000 0.445 185 Q N -0.104 119.664 119.800 -0.053 0.000 2.077 185 Q HA -0.258 4.077 4.340 -0.008 0.000 0.206 185 Q C 2.340 178.350 176.000 0.016 0.000 0.989 185 Q CA 1.961 57.766 55.803 0.003 0.000 0.853 185 Q CB -0.494 28.236 28.738 -0.012 0.000 0.907 185 Q HN 0.637 nan 8.270 nan 0.000 0.418 186 K N -0.416 119.945 120.400 -0.065 0.000 2.025 186 K HA -0.148 4.168 4.320 -0.008 0.000 0.207 186 K C 1.814 178.532 176.600 0.197 0.000 1.049 186 K CA 1.104 57.398 56.287 0.011 0.000 0.933 186 K CB -0.065 32.392 32.500 -0.073 0.000 0.714 186 K HN 0.209 nan 8.250 nan 0.000 0.438 187 W N 1.248 122.544 121.300 -0.006 0.000 2.425 187 W HA -0.036 4.618 4.660 -0.009 0.000 0.277 187 W C 2.108 178.595 176.519 -0.053 0.000 1.231 187 W CA 0.934 58.261 57.345 -0.029 0.000 1.248 187 W CB -1.242 28.202 29.460 -0.026 0.000 1.117 187 W HN 0.130 nan 8.180 nan 0.000 0.568 188 T N -0.142 114.532 114.554 0.199 0.000 2.867 188 T HA -0.211 4.134 4.350 -0.008 0.000 0.268 188 T C 1.566 176.360 174.700 0.157 0.000 1.057 188 T CA 1.741 63.921 62.100 0.134 0.000 1.136 188 T CB -0.367 68.626 68.868 0.208 0.000 0.874 188 T HN 0.159 nan 8.240 nan 0.000 0.466 189 N N 0.593 119.390 118.700 0.162 0.000 2.216 189 N HA -0.093 4.642 4.740 -0.008 0.000 0.183 189 N C 1.922 177.513 175.510 0.135 0.000 1.017 189 N CA 0.819 53.965 53.050 0.160 0.000 0.861 189 N CB 0.092 38.655 38.487 0.127 0.000 0.986 189 N HN 0.200 nan 8.380 nan 0.000 0.428 190 E N 0.319 120.592 120.200 0.122 0.000 2.023 190 E HA -0.142 4.203 4.350 -0.008 0.000 0.196 190 E C 2.095 178.700 176.600 0.008 0.000 1.003 190 E CA 1.101 57.557 56.400 0.094 0.000 0.809 190 E CB -0.787 28.973 29.700 0.099 0.000 0.755 190 E HN 0.203 nan 8.360 nan 0.000 0.449 191 V N 0.314 120.154 119.914 -0.122 0.000 2.527 191 V HA -0.242 3.873 4.120 -0.008 0.000 0.255 191 V C 1.840 177.747 176.094 -0.312 0.000 1.081 191 V CA 1.767 63.851 62.300 -0.360 0.000 1.092 191 V CB -0.520 30.864 31.823 -0.731 0.000 0.673 191 V HN 0.205 nan 8.190 nan 0.000 0.470 192 F N -0.783 119.197 119.950 0.051 0.000 2.784 192 F HA 0.230 4.753 4.527 -0.007 0.000 0.323 192 F C 1.269 177.089 175.800 0.033 0.000 1.085 192 F CA -0.767 57.255 58.000 0.037 0.000 1.196 192 F CB 0.461 39.484 39.000 0.038 0.000 1.053 192 F HN 0.068 nan 8.300 nan 0.000 0.578 193 K N 1.939 122.463 120.400 0.207 0.000 2.319 193 K HA 0.349 4.665 4.320 -0.008 0.000 0.265 193 K C -2.357 174.301 176.600 0.097 0.000 1.000 193 K CA -1.263 55.101 56.287 0.129 0.000 0.943 193 K CB -0.539 32.022 32.500 0.103 0.000 0.950 193 K HN -0.142 nan 8.250 nan 0.000 0.485 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.129 63.100 0.049 0.000 0.800 194 P CB 0.000 31.721 31.700 0.036 0.000 0.726