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 1c8t_1_A DATA FIRST_RESID 86 DATA SEQUENCE FPGIPKWRKT HLTYRIVNYT PDLPKDAVDS AVEKALKVWE EVTPLTFSRL DATA SEQUENCE YEGEADIMIS FAVREHGDFY PFDGPGNVLA HAYAPGPGIN GDAHFDDDEQ DATA SEQUENCE WTKDTTGTNL FLVAAHQIGH SLGLFHSANT EALMYPLYHS LTDLTRFRLS DATA SEQUENCE QDDINGIQSL YGPPPDP 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 86 F HA 0.000 nan 4.527 nan 0.000 0.279 86 F C 0.000 175.789 175.800 -0.018 0.000 0.967 86 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 86 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 87 P HA 0.589 nan 4.420 nan 0.000 0.279 87 P C -0.217 177.099 177.300 0.026 0.000 1.276 87 P CA 0.295 63.438 63.100 0.072 0.000 0.801 87 P CB 0.346 32.084 31.700 0.063 0.000 1.127 88 G N -0.030 108.774 108.800 0.007 0.000 3.277 88 G HA2 -0.198 3.621 3.960 -0.234 0.000 0.684 88 G HA3 -0.198 3.621 3.960 -0.234 0.000 0.684 88 G C -0.252 174.630 174.900 -0.031 0.000 0.923 88 G CA -0.336 44.755 45.100 -0.014 0.000 0.779 88 G HN 0.856 nan 8.290 nan 0.000 0.508 89 I N 5.243 125.791 120.570 -0.036 0.000 2.872 89 I HA 0.225 4.255 4.170 -0.234 0.000 0.287 89 I C -0.921 175.141 176.117 -0.091 0.000 1.197 89 I CA -1.142 60.125 61.300 -0.055 0.000 1.390 89 I CB 0.614 38.581 38.000 -0.056 0.000 1.400 89 I HN 0.383 nan 8.210 nan 0.000 0.544 90 P HA 0.238 nan 4.420 nan 0.000 0.219 90 P C -1.638 175.520 177.300 -0.237 0.000 1.847 90 P CA -0.478 62.510 63.100 -0.186 0.000 1.110 90 P CB -0.015 31.582 31.700 -0.171 0.000 1.839 91 K N 0.550 120.828 120.400 -0.204 0.000 2.433 91 K HA 0.524 4.703 4.320 -0.234 0.000 0.252 91 K C -1.000 175.558 176.600 -0.070 0.000 1.015 91 K CA -1.049 55.166 56.287 -0.120 0.000 0.860 91 K CB 1.151 33.564 32.500 -0.144 0.000 1.359 91 K HN 0.001 nan 8.250 nan 0.000 0.452 92 W N 1.169 122.581 121.300 0.186 0.000 2.202 92 W HA 0.303 4.847 4.660 -0.193 0.000 0.332 92 W C 1.272 177.856 176.519 0.109 0.000 1.263 92 W CA -0.542 56.855 57.345 0.087 0.000 1.223 92 W CB 0.793 30.255 29.460 0.004 0.000 1.128 92 W HN 0.482 nan 8.180 nan 0.000 0.573 93 R N 1.163 121.846 120.500 0.304 0.000 2.280 93 R HA 0.035 4.235 4.340 -0.234 0.000 0.195 93 R C 0.122 176.513 176.300 0.151 0.000 0.935 93 R CA 0.323 56.532 56.100 0.182 0.000 1.033 93 R CB 0.040 30.413 30.300 0.122 0.000 0.964 93 R HN 0.450 nan 8.270 nan 0.000 0.489 94 K N 0.116 120.606 120.400 0.151 0.000 2.208 94 K HA 0.277 4.457 4.320 -0.234 0.000 0.247 94 K C 0.720 177.322 176.600 0.003 0.000 0.953 94 K CA -0.494 55.829 56.287 0.061 0.000 0.837 94 K CB 1.658 34.172 32.500 0.023 0.000 1.131 94 K HN -0.214 nan 8.250 nan 0.000 0.431 95 T N -3.030 111.502 114.554 -0.038 0.000 3.010 95 T HA -0.091 4.119 4.350 -0.234 0.000 0.252 95 T C 0.693 175.273 174.700 -0.199 0.000 1.047 95 T CA 0.339 62.366 62.100 -0.121 0.000 1.140 95 T CB -0.453 68.380 68.868 -0.058 0.000 0.885 95 T HN 0.736 nan 8.240 nan 0.000 0.464 96 H N 2.096 121.025 119.070 -0.234 0.000 3.356 96 H HA 0.350 4.767 4.556 -0.232 0.000 0.260 96 H C -0.612 174.506 175.328 -0.349 0.000 1.570 96 H CA -0.579 55.311 56.048 -0.262 0.000 1.547 96 H CB -0.627 29.043 29.762 -0.153 0.000 1.774 96 H HN 0.342 nan 8.280 nan 0.000 0.542 97 L N 3.876 124.734 121.223 -0.608 0.000 2.375 97 L HA 0.246 4.445 4.340 -0.234 0.000 0.271 97 L C 0.992 177.569 176.870 -0.488 0.000 1.107 97 L CA -0.609 53.795 54.840 -0.726 0.000 0.806 97 L CB 1.553 43.044 42.059 -0.946 0.000 1.146 97 L HN 0.520 nan 8.230 nan 0.000 0.447 98 T N -1.248 113.083 114.554 -0.371 0.000 2.949 98 T HA 0.748 4.957 4.350 -0.234 0.000 0.287 98 T C -0.823 173.922 174.700 0.075 0.000 1.034 98 T CA -0.676 61.340 62.100 -0.139 0.000 1.018 98 T CB 1.788 70.515 68.868 -0.236 0.000 1.135 98 T HN 0.620 nan 8.240 nan 0.000 0.532 99 Y N -1.756 118.498 120.300 -0.078 0.000 2.604 99 Y HA 0.748 5.157 4.550 -0.235 0.000 0.331 99 Y C -1.242 174.602 175.900 -0.094 0.000 1.158 99 Y CA -1.407 56.661 58.100 -0.052 0.000 1.056 99 Y CB 1.589 40.053 38.460 0.006 0.000 1.330 99 Y HN 0.920 nan 8.280 nan 0.000 0.457 100 R N 3.637 124.091 120.500 -0.077 0.000 2.515 100 R HA 0.551 4.751 4.340 -0.234 0.000 0.291 100 R C -1.779 174.495 176.300 -0.044 0.000 1.046 100 R CA -0.789 55.208 56.100 -0.173 0.000 0.914 100 R CB 1.498 31.715 30.300 -0.138 0.000 1.191 100 R HN 0.923 nan 8.270 nan 0.000 0.435 101 I N 5.370 125.880 120.570 -0.101 0.000 2.363 101 I HA 0.055 4.085 4.170 -0.234 0.000 0.292 101 I C 1.421 177.493 176.117 -0.076 0.000 1.075 101 I CA -0.326 60.911 61.300 -0.105 0.000 1.333 101 I CB 1.395 39.274 38.000 -0.202 0.000 1.415 101 I HN 0.422 nan 8.210 nan 0.000 0.502 102 V N 5.313 125.209 119.914 -0.029 0.000 2.719 102 V HA -0.081 3.898 4.120 -0.234 0.000 0.252 102 V C 0.402 176.533 176.094 0.062 0.000 1.065 102 V CA 1.228 63.543 62.300 0.026 0.000 1.086 102 V CB -1.211 30.638 31.823 0.043 0.000 0.700 102 V HN 1.047 nan 8.190 nan 0.000 0.467 103 N N -2.273 116.436 118.700 0.014 0.000 3.185 103 N HA 0.311 4.911 4.740 -0.234 0.000 0.238 103 N C -1.524 173.942 175.510 -0.072 0.000 1.451 103 N CA -0.868 52.243 53.050 0.102 0.000 0.888 103 N CB 1.033 39.597 38.487 0.128 0.000 1.413 103 N HN -0.026 nan 8.380 nan 0.000 0.511 104 Y N -1.207 119.064 120.300 -0.049 0.000 2.659 104 Y HA 0.707 5.119 4.550 -0.230 0.000 0.333 104 Y C 0.668 176.255 175.900 -0.521 0.000 1.064 104 Y CA -0.793 57.099 58.100 -0.347 0.000 1.141 104 Y CB 1.897 40.215 38.460 -0.237 0.000 1.316 104 Y HN 0.668 nan 8.280 nan 0.000 0.509 105 T N 1.420 115.525 114.554 -0.748 0.000 2.875 105 T HA 0.316 4.526 4.350 -0.234 0.000 0.284 105 T C -2.040 172.545 174.700 -0.191 0.000 0.995 105 T CA -2.246 59.550 62.100 -0.507 0.000 1.060 105 T CB 1.032 69.460 68.868 -0.734 0.000 0.967 105 T HN 0.361 nan 8.240 nan 0.000 0.476 106 P HA 0.021 nan 4.420 nan 0.000 0.221 106 P C 0.883 178.169 177.300 -0.023 0.000 1.150 106 P CA 0.611 63.690 63.100 -0.034 0.000 0.800 106 P CB 0.162 31.860 31.700 -0.005 0.000 0.787 107 D N -0.612 119.790 120.400 0.003 0.000 2.158 107 D HA -0.074 4.425 4.640 -0.234 0.000 0.197 107 D C 0.848 177.159 176.300 0.019 0.000 0.995 107 D CA 1.157 55.177 54.000 0.035 0.000 0.846 107 D CB -0.065 40.812 40.800 0.128 0.000 0.941 107 D HN 0.234 nan 8.370 nan 0.000 0.456 108 L N -0.312 120.905 121.223 -0.008 0.000 2.424 108 L HA 0.342 4.542 4.340 -0.234 0.000 0.258 108 L C -2.401 174.450 176.870 -0.031 0.000 0.995 108 L CA -2.172 52.665 54.840 -0.005 0.000 0.821 108 L CB 2.615 44.685 42.059 0.019 0.000 1.383 108 L HN -0.277 nan 8.230 nan 0.000 0.410 109 P HA 0.037 nan 4.420 nan 0.000 0.267 109 P C -0.167 177.102 177.300 -0.053 0.000 1.201 109 P CA -0.041 63.030 63.100 -0.048 0.000 0.775 109 P CB 0.733 32.413 31.700 -0.034 0.000 0.854 110 K N 1.045 121.370 120.400 -0.126 0.000 2.002 110 K HA -0.136 4.044 4.320 -0.234 0.000 0.209 110 K C 1.493 178.076 176.600 -0.028 0.000 1.048 110 K CA 1.565 57.728 56.287 -0.207 0.000 0.930 110 K CB -0.320 31.810 32.500 -0.617 0.000 0.714 110 K HN 0.496 nan 8.250 nan 0.000 0.438 111 D N 0.698 121.075 120.400 -0.038 0.000 2.265 111 D HA -0.148 4.352 4.640 -0.234 0.000 0.208 111 D C 1.755 178.079 176.300 0.039 0.000 0.977 111 D CA 0.955 54.966 54.000 0.018 0.000 0.871 111 D CB 0.109 40.907 40.800 -0.003 0.000 0.925 111 D HN 0.258 nan 8.370 nan 0.000 0.485 112 A N 0.776 123.613 122.820 0.028 0.000 1.858 112 A HA -0.132 4.047 4.320 -0.234 0.000 0.216 112 A C 2.554 180.171 177.584 0.055 0.000 1.190 112 A CA 0.966 53.023 52.037 0.032 0.000 0.617 112 A CB -0.805 18.210 19.000 0.024 0.000 0.827 112 A HN 0.113 nan 8.150 nan 0.000 0.443 113 V N 0.710 120.672 119.914 0.081 0.000 2.332 113 V HA -0.279 3.701 4.120 -0.234 0.000 0.248 113 V C 2.216 178.371 176.094 0.103 0.000 1.055 113 V CA 2.489 64.841 62.300 0.085 0.000 1.038 113 V CB -0.919 30.979 31.823 0.125 0.000 0.651 113 V HN 0.508 nan 8.190 nan 0.000 0.450 114 D N -0.092 120.418 120.400 0.184 0.000 2.117 114 D HA -0.113 4.387 4.640 -0.234 0.000 0.197 114 D C 2.454 178.814 176.300 0.099 0.000 0.987 114 D CA 1.712 55.814 54.000 0.170 0.000 0.829 114 D CB -0.235 40.683 40.800 0.196 0.000 0.961 114 D HN 0.397 nan 8.370 nan 0.000 0.460 115 S N 0.139 115.882 115.700 0.072 0.000 2.387 115 S HA -0.057 4.273 4.470 -0.234 0.000 0.226 115 S C 2.066 176.683 174.600 0.028 0.000 1.026 115 S CA 0.894 59.117 58.200 0.038 0.000 0.972 115 S CB -0.194 63.015 63.200 0.016 0.000 0.814 115 S HN 0.351 nan 8.310 nan 0.000 0.477 116 A N 0.907 123.753 122.820 0.044 0.000 2.070 116 A HA 0.015 4.195 4.320 -0.234 0.000 0.220 116 A C 2.202 179.842 177.584 0.094 0.000 1.159 116 A CA 1.082 53.177 52.037 0.097 0.000 0.656 116 A CB -0.535 18.518 19.000 0.089 0.000 0.800 116 A HN 0.355 nan 8.150 nan 0.000 0.453 117 V N -0.458 119.463 119.914 0.013 0.000 2.446 117 V HA -0.156 3.823 4.120 -0.234 0.000 0.244 117 V C 2.298 178.339 176.094 -0.088 0.000 1.039 117 V CA 1.938 64.205 62.300 -0.055 0.000 1.045 117 V CB -0.580 31.215 31.823 -0.047 0.000 0.681 117 V HN 0.627 nan 8.190 nan 0.000 0.459 118 E N 0.390 120.575 120.200 -0.023 0.000 2.077 118 E HA -0.203 4.007 4.350 -0.234 0.000 0.193 118 E C 2.206 178.781 176.600 -0.043 0.000 0.989 118 E CA 1.201 57.576 56.400 -0.041 0.000 0.800 118 E CB -0.132 29.589 29.700 0.036 0.000 0.746 118 E HN 0.576 nan 8.360 nan 0.000 0.452 119 K N 0.818 121.228 120.400 0.017 0.000 2.057 119 K HA -0.082 4.098 4.320 -0.234 0.000 0.207 119 K C 2.377 179.053 176.600 0.126 0.000 1.049 119 K CA 1.080 57.405 56.287 0.063 0.000 0.931 119 K CB -0.286 32.209 32.500 -0.008 0.000 0.714 119 K HN 0.065 nan 8.250 nan 0.000 0.440 120 A N 2.305 125.197 122.820 0.120 0.000 1.903 120 A HA -0.195 3.985 4.320 -0.234 0.000 0.219 120 A C 2.273 179.804 177.584 -0.089 0.000 1.191 120 A CA 1.623 53.626 52.037 -0.057 0.000 0.638 120 A CB -0.932 18.009 19.000 -0.098 0.000 0.823 120 A HN 0.208 nan 8.150 nan 0.000 0.451 121 L N -1.521 119.560 121.223 -0.237 0.000 2.131 121 L HA -0.181 4.018 4.340 -0.234 0.000 0.210 121 L C 2.547 179.266 176.870 -0.253 0.000 1.092 121 L CA 1.751 56.293 54.840 -0.498 0.000 0.759 121 L CB -0.315 41.256 42.059 -0.813 0.000 0.903 121 L HN 0.316 nan 8.230 nan 0.000 0.435 122 K N -0.633 119.702 120.400 -0.108 0.000 2.167 122 K HA -0.045 4.135 4.320 -0.234 0.000 0.203 122 K C 1.991 178.578 176.600 -0.022 0.000 1.052 122 K CA 0.502 56.782 56.287 -0.012 0.000 0.956 122 K CB -0.006 32.497 32.500 0.005 0.000 0.735 122 K HN -0.016 nan 8.250 nan 0.000 0.451 123 V N -0.025 119.824 119.914 -0.108 0.000 2.453 123 V HA -0.252 3.728 4.120 -0.234 0.000 0.252 123 V C 1.228 177.070 176.094 -0.420 0.000 1.068 123 V CA 1.764 63.897 62.300 -0.278 0.000 1.070 123 V CB -0.420 31.139 31.823 -0.441 0.000 0.664 123 V HN 0.455 nan 8.190 nan 0.000 0.461 124 W N -0.889 120.431 121.300 0.034 0.000 2.872 124 W HA 0.160 4.691 4.660 -0.214 0.000 0.266 124 W C 2.313 178.906 176.519 0.124 0.000 1.276 124 W CA -0.158 57.234 57.345 0.079 0.000 1.471 124 W CB -0.014 29.487 29.460 0.069 0.000 1.071 124 W HN 0.135 nan 8.180 nan 0.000 0.619 125 E N 1.271 121.634 120.200 0.271 0.000 2.028 125 E HA -0.206 4.004 4.350 -0.234 0.000 0.191 125 E C 1.419 178.116 176.600 0.161 0.000 0.988 125 E CA 1.399 57.945 56.400 0.244 0.000 0.799 125 E CB -0.275 29.551 29.700 0.210 0.000 0.755 125 E HN 0.407 nan 8.360 nan 0.000 0.447 126 E N 0.279 120.544 120.200 0.108 0.000 2.396 126 E HA -0.138 4.072 4.350 -0.234 0.000 0.200 126 E C 1.479 178.130 176.600 0.085 0.000 1.023 126 E CA 1.012 57.458 56.400 0.076 0.000 0.857 126 E CB 0.150 29.876 29.700 0.043 0.000 0.775 126 E HN 0.179 nan 8.360 nan 0.000 0.525 127 V N -2.868 117.122 119.914 0.125 0.000 3.253 127 V HA 0.282 4.261 4.120 -0.234 0.000 0.320 127 V C 0.303 176.512 176.094 0.191 0.000 1.442 127 V CA 0.139 62.523 62.300 0.141 0.000 1.097 127 V CB -0.069 31.834 31.823 0.133 0.000 1.008 127 V HN 0.147 nan 8.190 nan 0.000 0.463 128 T N -3.364 111.303 114.554 0.188 0.000 2.645 128 T HA 0.558 4.767 4.350 -0.234 0.000 0.300 128 T C -2.760 172.015 174.700 0.125 0.000 1.210 128 T CA -0.503 61.709 62.100 0.187 0.000 1.034 128 T CB 1.540 70.550 68.868 0.236 0.000 1.537 128 T HN -0.055 nan 8.240 nan 0.000 0.492 129 P HA 0.290 nan 4.420 nan 0.000 0.226 129 P C 0.596 177.892 177.300 -0.006 0.000 1.161 129 P CA 0.031 63.160 63.100 0.049 0.000 0.804 129 P CB -0.272 31.458 31.700 0.051 0.000 0.829 130 L N 0.676 121.855 121.223 -0.073 0.000 2.581 130 L HA 0.031 4.231 4.340 -0.234 0.000 0.299 130 L C 0.762 177.538 176.870 -0.156 0.000 1.261 130 L CA 0.739 55.454 54.840 -0.208 0.000 0.866 130 L CB -0.774 41.101 42.059 -0.308 0.000 1.113 130 L HN 0.097 nan 8.230 nan 0.000 0.514 131 T N -0.690 113.673 114.554 -0.319 0.000 2.916 131 T HA 0.675 4.884 4.350 -0.234 0.000 0.298 131 T C -0.737 173.735 174.700 -0.380 0.000 1.031 131 T CA -0.749 61.260 62.100 -0.152 0.000 0.993 131 T CB 1.230 70.079 68.868 -0.032 0.000 1.045 131 T HN 0.212 nan 8.240 nan 0.000 0.454 132 F N 1.328 121.326 119.950 0.079 0.000 2.492 132 F HA 0.704 5.087 4.527 -0.240 0.000 0.327 132 F C 0.492 176.444 175.800 0.253 0.000 1.079 132 F CA -0.797 57.283 58.000 0.134 0.000 0.967 132 F CB 2.420 41.434 39.000 0.025 0.000 1.169 132 F HN 0.769 nan 8.300 nan 0.000 0.472 133 S N 1.398 117.359 115.700 0.434 0.000 2.619 133 S HA 0.585 4.915 4.470 -0.234 0.000 0.280 133 S C -0.809 173.768 174.600 -0.037 0.000 1.150 133 S CA -1.106 57.246 58.200 0.253 0.000 0.978 133 S CB 1.937 65.282 63.200 0.241 0.000 1.041 133 S HN 0.737 nan 8.310 nan 0.000 0.485 134 R N 1.732 122.046 120.500 -0.311 0.000 2.531 134 R HA 0.675 4.874 4.340 -0.234 0.000 0.273 134 R C -1.339 174.639 176.300 -0.537 0.000 1.070 134 R CA -0.332 55.214 56.100 -0.923 0.000 1.112 134 R CB 0.253 30.004 30.300 -0.915 0.000 1.049 134 R HN 0.561 nan 8.270 nan 0.000 0.508 135 L N 2.802 123.641 121.223 -0.641 0.000 2.354 135 L HA 0.367 4.567 4.340 -0.234 0.000 0.264 135 L C -0.806 175.752 176.870 -0.520 0.000 1.008 135 L CA -0.364 54.260 54.840 -0.359 0.000 0.819 135 L CB 1.950 43.883 42.059 -0.209 0.000 1.339 135 L HN 0.731 nan 8.230 nan 0.000 0.420 136 Y N -0.108 120.155 120.300 -0.062 0.000 2.612 136 Y HA 0.385 4.797 4.550 -0.231 0.000 0.250 136 Y C 0.079 175.972 175.900 -0.012 0.000 1.175 136 Y CA -0.464 57.620 58.100 -0.027 0.000 1.205 136 Y CB 0.493 38.946 38.460 -0.011 0.000 1.201 136 Y HN 0.523 nan 8.280 nan 0.000 0.532 137 E N -1.248 118.989 120.200 0.062 0.000 2.403 137 E HA 0.503 4.713 4.350 -0.234 0.000 0.280 137 E C -0.143 176.464 176.600 0.011 0.000 1.101 137 E CA -0.513 55.914 56.400 0.045 0.000 0.856 137 E CB 1.257 30.993 29.700 0.060 0.000 1.303 137 E HN 0.186 nan 8.360 nan 0.000 0.441 138 G N 0.790 109.597 108.800 0.011 0.000 2.787 138 G HA2 -0.149 3.671 3.960 -0.234 0.000 0.685 138 G HA3 -0.149 3.671 3.960 -0.234 0.000 0.685 138 G C -0.723 174.172 174.900 -0.008 0.000 1.437 138 G CA 0.124 45.226 45.100 0.002 0.000 0.872 138 G HN 0.799 nan 8.290 nan 0.000 0.566 139 E N 0.052 120.249 120.200 -0.005 0.000 2.259 139 E HA 0.640 4.850 4.350 -0.234 0.000 0.281 139 E C 0.585 177.172 176.600 -0.022 0.000 1.037 139 E CA 0.538 56.937 56.400 -0.002 0.000 0.854 139 E CB 0.823 30.528 29.700 0.009 0.000 1.051 139 E HN 1.336 nan 8.360 nan 0.000 0.409 140 A N 4.050 126.855 122.820 -0.025 0.000 2.330 140 A HA 0.378 4.558 4.320 -0.234 0.000 0.329 140 A C 0.240 177.808 177.584 -0.027 0.000 1.135 140 A CA -0.602 51.403 52.037 -0.053 0.000 0.817 140 A CB 0.877 19.840 19.000 -0.063 0.000 1.269 140 A HN 0.746 nan 8.150 nan 0.000 0.469 141 D N 0.312 120.647 120.400 -0.108 0.000 2.088 141 D HA -0.098 4.402 4.640 -0.234 0.000 0.191 141 D C 0.230 176.568 176.300 0.063 0.000 0.992 141 D CA 1.867 55.778 54.000 -0.150 0.000 0.831 141 D CB -0.241 40.164 40.800 -0.658 0.000 0.973 141 D HN 0.525 nan 8.370 nan 0.000 0.447 142 I N 1.336 121.943 120.570 0.060 0.000 2.306 142 I HA 0.121 4.151 4.170 -0.234 0.000 0.288 142 I C -0.329 175.879 176.117 0.152 0.000 1.036 142 I CA -0.447 60.945 61.300 0.153 0.000 1.221 142 I CB 0.824 38.920 38.000 0.159 0.000 1.385 142 I HN -0.125 nan 8.210 nan 0.000 0.472 143 M N 7.428 127.117 119.600 0.148 0.000 2.084 143 M HA 0.407 4.746 4.480 -0.234 0.000 0.351 143 M C -0.391 176.008 176.300 0.164 0.000 1.240 143 M CA -0.409 54.971 55.300 0.134 0.000 1.083 143 M CB 0.596 33.275 32.600 0.131 0.000 1.593 143 M HN 0.374 nan 8.290 nan 0.000 0.463 144 I N 3.304 123.950 120.570 0.127 0.000 2.339 144 I HA 0.399 4.429 4.170 -0.234 0.000 0.290 144 I C 0.108 176.260 176.117 0.058 0.000 0.994 144 I CA -0.062 61.309 61.300 0.119 0.000 1.191 144 I CB 1.208 39.257 38.000 0.082 0.000 1.343 144 I HN 0.744 nan 8.210 nan 0.000 0.458 145 S N 4.997 120.733 115.700 0.061 0.000 2.607 145 S HA 0.668 4.998 4.470 -0.234 0.000 0.273 145 S C -1.008 173.562 174.600 -0.050 0.000 1.148 145 S CA -0.888 57.331 58.200 0.031 0.000 0.833 145 S CB 1.356 64.572 63.200 0.026 0.000 1.130 145 S HN 0.256 nan 8.310 nan 0.000 0.470 146 F N 0.973 120.901 119.950 -0.036 0.000 2.436 146 F HA 0.824 5.215 4.527 -0.226 0.000 0.340 146 F C 0.729 176.517 175.800 -0.021 0.000 1.113 146 F CA -0.142 57.837 58.000 -0.034 0.000 1.022 146 F CB 1.866 40.805 39.000 -0.102 0.000 1.128 146 F HN 1.067 nan 8.300 nan 0.000 0.466 147 A N 1.831 124.707 122.820 0.093 0.000 2.524 147 A HA 0.932 5.112 4.320 -0.234 0.000 0.289 147 A C -1.358 176.296 177.584 0.116 0.000 1.248 147 A CA -0.722 51.352 52.037 0.062 0.000 0.712 147 A CB 1.832 20.743 19.000 -0.147 0.000 1.312 147 A HN 0.947 nan 8.150 nan 0.000 0.441 148 V N -2.200 117.833 119.914 0.198 0.000 2.808 148 V HA 0.846 4.826 4.120 -0.234 0.000 0.308 148 V C -0.001 176.300 176.094 0.344 0.000 1.099 148 V CA -0.844 61.605 62.300 0.249 0.000 0.920 148 V CB 1.406 33.321 31.823 0.154 0.000 1.014 148 V HN 1.363 nan 8.190 nan 0.000 0.425 149 R N 0.954 121.690 120.500 0.394 0.000 3.748 149 R HA -0.231 3.969 4.340 -0.234 0.000 0.513 149 R C 0.392 176.889 176.300 0.329 0.000 0.241 149 R CA 1.188 57.473 56.100 0.309 0.000 1.601 149 R CB -1.124 29.287 30.300 0.185 0.000 0.984 149 R HN 1.362 nan 8.270 nan 0.000 0.573 150 E N 3.513 123.811 120.200 0.164 0.000 2.493 150 E HA -0.057 4.153 4.350 -0.234 0.000 0.255 150 E C 0.640 177.298 176.600 0.096 0.000 0.999 150 E CA 0.742 57.176 56.400 0.058 0.000 0.934 150 E CB 0.084 29.789 29.700 0.008 0.000 0.940 150 E HN 0.560 nan 8.360 nan 0.000 0.473 151 H N 3.217 122.316 119.070 0.049 0.000 2.865 151 H HA 0.349 4.763 4.556 -0.237 0.000 0.247 151 H C 0.647 175.987 175.328 0.020 0.000 1.181 151 H CA -0.119 55.954 56.048 0.041 0.000 0.975 151 H CB 0.278 30.074 29.762 0.057 0.000 1.899 151 H HN 0.679 nan 8.280 nan 0.000 0.651 152 G N 1.456 110.171 108.800 -0.140 0.000 2.164 152 G HA2 -0.183 3.637 3.960 -0.234 0.000 0.154 152 G HA3 -0.183 3.637 3.960 -0.234 0.000 0.154 152 G C -0.751 174.119 174.900 -0.050 0.000 1.014 152 G CA 0.009 45.077 45.100 -0.053 0.000 0.683 152 G HN 0.750 nan 8.290 nan 0.000 0.500 153 D N -1.941 118.387 120.400 -0.120 0.000 2.643 153 D HA 0.522 5.022 4.640 -0.234 0.000 0.283 153 D C 0.446 176.740 176.300 -0.010 0.000 1.242 153 D CA -1.289 52.714 54.000 0.005 0.000 0.863 153 D CB -0.143 40.749 40.800 0.154 0.000 1.382 153 D HN -0.031 nan 8.370 nan 0.000 0.444 154 F N -0.451 119.415 119.950 -0.141 0.000 2.494 154 F HA 0.129 4.514 4.527 -0.237 0.000 0.298 154 F C -0.186 175.262 175.800 -0.585 0.000 1.106 154 F CA 0.632 58.395 58.000 -0.395 0.000 1.452 154 F CB -0.073 38.597 39.000 -0.550 0.000 1.085 154 F HN 0.251 nan 8.300 nan 0.000 0.569 155 Y N 0.525 120.756 120.300 -0.115 0.000 2.681 155 Y HA 0.352 4.758 4.550 -0.240 0.000 0.347 155 Y C -2.282 173.531 175.900 -0.145 0.000 1.029 155 Y CA -3.415 54.585 58.100 -0.167 0.000 1.279 155 Y CB -0.052 38.279 38.460 -0.214 0.000 1.096 155 Y HN -0.153 nan 8.280 nan 0.000 0.580 156 P HA -0.022 nan 4.420 nan 0.000 0.267 156 P C -0.128 177.277 177.300 0.176 0.000 1.200 156 P CA 0.299 63.405 63.100 0.010 0.000 0.772 156 P CB 0.744 32.449 31.700 0.008 0.000 0.855 157 F N 1.384 121.540 119.950 0.343 0.000 2.440 157 F HA 0.042 4.432 4.527 -0.228 0.000 0.323 157 F C 1.603 177.495 175.800 0.154 0.000 1.192 157 F CA -0.007 58.137 58.000 0.240 0.000 1.252 157 F CB 0.550 39.663 39.000 0.189 0.000 1.214 157 F HN 0.351 nan 8.300 nan 0.000 0.578 158 D N -0.333 120.272 120.400 0.341 0.000 2.424 158 D HA 0.385 4.885 4.640 -0.234 0.000 0.220 158 D C 0.497 176.874 176.300 0.129 0.000 1.150 158 D CA 0.208 54.323 54.000 0.191 0.000 0.831 158 D CB 0.273 41.166 40.800 0.154 0.000 0.981 158 D HN 0.767 nan 8.370 nan 0.000 0.500 159 G N 0.640 109.512 108.800 0.120 0.000 2.631 159 G HA2 -0.112 3.707 3.960 -0.234 0.000 0.504 159 G HA3 -0.112 3.707 3.960 -0.234 0.000 0.504 159 G C -2.894 172.017 174.900 0.017 0.000 1.306 159 G CA -0.947 44.190 45.100 0.061 0.000 0.897 159 G HN 0.126 nan 8.290 nan 0.000 0.520 160 P HA 0.482 nan 4.420 nan 0.000 0.271 160 P C 0.892 178.166 177.300 -0.043 0.000 1.226 160 P CA 1.897 64.967 63.100 -0.050 0.000 0.765 160 P CB 0.774 32.442 31.700 -0.053 0.000 0.835 161 G N 3.259 112.018 108.800 -0.069 0.000 2.587 161 G HA2 -0.224 3.596 3.960 -0.234 0.000 0.212 161 G HA3 -0.224 3.596 3.960 -0.234 0.000 0.212 161 G C 0.031 174.925 174.900 -0.011 0.000 1.327 161 G CA 0.042 45.115 45.100 -0.046 0.000 0.898 161 G HN 0.614 nan 8.290 nan 0.000 0.551 162 N N -2.280 116.425 118.700 0.008 0.000 1.347 162 N HA -0.299 4.300 4.740 -0.234 0.000 0.141 162 N C 0.538 176.078 175.510 0.049 0.000 0.677 162 N CA 2.057 55.129 53.050 0.037 0.000 1.016 162 N CB -1.038 37.482 38.487 0.055 0.000 1.268 162 N HN 1.380 nan 8.380 nan 0.000 0.487 163 V N 1.746 121.719 119.914 0.097 0.000 2.583 163 V HA 0.170 4.150 4.120 -0.234 0.000 0.287 163 V C 1.146 177.293 176.094 0.088 0.000 1.051 163 V CA 0.079 62.462 62.300 0.138 0.000 1.010 163 V CB 1.139 33.117 31.823 0.259 0.000 0.988 163 V HN 0.364 nan 8.190 nan 0.000 0.478 164 L N 3.252 124.512 121.223 0.061 0.000 2.470 164 L HA 0.623 4.823 4.340 -0.234 0.000 0.219 164 L C 0.767 177.673 176.870 0.060 0.000 1.071 164 L CA 0.774 55.628 54.840 0.023 0.000 0.850 164 L CB 0.101 42.172 42.059 0.021 0.000 1.040 164 L HN 0.785 nan 8.230 nan 0.000 0.475 165 A N -0.646 122.221 122.820 0.079 0.000 2.483 165 A HA 0.640 4.820 4.320 -0.234 0.000 0.294 165 A C -1.606 176.016 177.584 0.063 0.000 1.077 165 A CA -0.504 51.499 52.037 -0.056 0.000 0.633 165 A CB 1.002 19.775 19.000 -0.378 0.000 1.318 165 A HN 0.327 nan 8.150 nan 0.000 0.455 166 H N -1.813 117.232 119.070 -0.042 0.000 3.060 166 H HA 0.787 5.213 4.556 -0.216 0.000 0.330 166 H C -0.878 174.219 175.328 -0.385 0.000 1.305 166 H CA -0.496 55.437 56.048 -0.192 0.000 1.209 166 H CB 1.025 30.608 29.762 -0.299 0.000 1.913 166 H HN 1.985 nan 8.280 nan 0.000 0.534 167 A N 1.371 124.037 122.820 -0.256 0.000 2.593 167 A HA 0.638 4.817 4.320 -0.234 0.000 0.290 167 A C -2.249 175.048 177.584 -0.477 0.000 1.126 167 A CA -0.821 51.036 52.037 -0.299 0.000 0.695 167 A CB 1.766 20.697 19.000 -0.116 0.000 1.290 167 A HN 0.526 nan 8.150 nan 0.000 0.414 168 Y N 0.267 120.456 120.300 -0.185 0.000 2.429 168 Y HA 0.604 4.972 4.550 -0.304 0.000 0.342 168 Y C 0.936 176.705 175.900 -0.218 0.000 1.004 168 Y CA 0.049 58.016 58.100 -0.222 0.000 1.075 168 Y CB 1.948 40.298 38.460 -0.183 0.000 1.214 168 Y HN 0.989 nan 8.280 nan 0.000 0.455 169 A N 4.427 127.153 122.820 -0.157 0.000 2.475 169 A HA 0.273 4.453 4.320 -0.234 0.000 0.239 169 A C -2.312 175.072 177.584 -0.332 0.000 1.087 169 A CA -1.145 50.725 52.037 -0.277 0.000 0.779 169 A CB -0.665 18.126 19.000 -0.349 0.000 1.036 169 A HN 0.484 nan 8.150 nan 0.000 0.506 170 P HA 0.353 nan 4.420 nan 0.000 0.269 170 P C 0.545 177.207 177.300 -1.063 0.000 1.211 170 P CA 1.297 63.545 63.100 -1.419 0.000 0.781 170 P CB 0.433 31.003 31.700 -1.884 0.000 0.877 171 G N 0.884 108.969 108.800 -1.191 0.000 2.278 171 G HA2 0.140 3.960 3.960 -0.234 0.000 0.265 171 G HA3 0.140 3.960 3.960 -0.234 0.000 0.265 171 G C -3.329 171.503 174.900 -0.113 0.000 1.329 171 G CA -0.705 44.116 45.100 -0.464 0.000 1.017 171 G HN 0.446 nan 8.290 nan 0.000 0.472 172 P HA 0.528 nan 4.420 nan 0.000 0.279 172 P C 1.313 178.620 177.300 0.012 0.000 1.276 172 P CA 1.183 64.304 63.100 0.035 0.000 0.801 172 P CB 0.601 32.304 31.700 0.005 0.000 1.127 173 G N 0.643 109.457 108.800 0.023 0.000 2.684 173 G HA2 -0.393 3.427 3.960 -0.234 0.000 0.332 173 G HA3 -0.393 3.427 3.960 -0.234 0.000 0.332 173 G C 1.059 175.949 174.900 -0.018 0.000 1.306 173 G CA 0.731 45.830 45.100 -0.002 0.000 1.002 173 G HN 0.533 nan 8.290 nan 0.000 0.545 174 I N 2.603 123.114 120.570 -0.098 0.000 2.300 174 I HA -0.102 3.928 4.170 -0.234 0.000 0.252 174 I C 1.460 177.445 176.117 -0.219 0.000 1.119 174 I CA 0.824 61.995 61.300 -0.216 0.000 1.384 174 I CB -0.843 36.888 38.000 -0.449 0.000 1.062 174 I HN 0.465 nan 8.210 nan 0.000 0.426 175 N N 1.156 119.768 118.700 -0.146 0.000 2.353 175 N HA 0.039 4.638 4.740 -0.234 0.000 0.248 175 N C 1.273 176.838 175.510 0.093 0.000 1.240 175 N CA 1.421 54.425 53.050 -0.076 0.000 0.862 175 N CB 0.266 38.666 38.487 -0.145 0.000 1.086 175 N HN 0.514 nan 8.380 nan 0.000 0.453 176 G N 1.406 110.300 108.800 0.156 0.000 2.245 176 G HA2 -0.258 3.562 3.960 -0.234 0.000 0.264 176 G HA3 -0.258 3.562 3.960 -0.234 0.000 0.264 176 G C -0.055 174.999 174.900 0.257 0.000 0.985 176 G CA 0.395 45.715 45.100 0.365 0.000 0.625 176 G HN 0.611 nan 8.290 nan 0.000 0.536 177 D N 0.709 121.229 120.400 0.199 0.000 2.377 177 D HA 0.675 5.175 4.640 -0.234 0.000 0.245 177 D C 0.570 176.936 176.300 0.109 0.000 1.196 177 D CA 0.913 55.022 54.000 0.181 0.000 0.962 177 D CB 1.221 42.157 40.800 0.226 0.000 1.127 177 D HN 1.007 nan 8.370 nan 0.000 0.471 178 A N 0.346 123.221 122.820 0.091 0.000 2.486 178 A HA 0.597 4.777 4.320 -0.234 0.000 0.300 178 A C -1.322 176.280 177.584 0.030 0.000 1.048 178 A CA -0.632 51.359 52.037 -0.077 0.000 0.696 178 A CB 1.041 20.012 19.000 -0.049 0.000 1.278 178 A HN 0.674 nan 8.150 nan 0.000 0.405 179 H N 0.008 118.886 119.070 -0.321 0.000 2.637 179 H HA 0.609 5.034 4.556 -0.217 0.000 0.363 179 H C -1.728 173.269 175.328 -0.551 0.000 1.131 179 H CA -0.574 55.325 56.048 -0.248 0.000 1.183 179 H CB 2.163 31.898 29.762 -0.045 0.000 1.637 179 H HN 0.552 nan 8.280 nan 0.000 0.531 180 F N 0.919 120.702 119.950 -0.278 0.000 2.477 180 F HA 0.095 4.490 4.527 -0.221 0.000 0.335 180 F C 0.087 175.548 175.800 -0.566 0.000 1.130 180 F CA -1.009 56.637 58.000 -0.590 0.000 0.948 180 F CB 1.404 39.632 39.000 -1.287 0.000 1.154 180 F HN 0.503 nan 8.300 nan 0.000 0.439 181 D N 2.843 122.739 120.400 -0.840 0.000 2.389 181 D HA -0.064 4.436 4.640 -0.234 0.000 0.263 181 D C 0.679 177.020 176.300 0.068 0.000 1.255 181 D CA 0.639 54.077 54.000 -0.937 0.000 0.914 181 D CB 0.484 40.611 40.800 -1.121 0.000 1.116 181 D HN 0.463 nan 8.370 nan 0.000 0.502 182 D N 2.488 122.974 120.400 0.144 0.000 2.349 182 D HA -0.068 4.432 4.640 -0.234 0.000 0.224 182 D C 0.503 176.889 176.300 0.142 0.000 1.029 182 D CA 0.170 54.382 54.000 0.354 0.000 0.879 182 D CB 0.386 41.362 40.800 0.294 0.000 0.906 182 D HN 0.484 nan 8.370 nan 0.000 0.528 183 D N 0.488 120.904 120.400 0.027 0.000 2.348 183 D HA -0.051 4.449 4.640 -0.234 0.000 0.216 183 D C 0.549 176.775 176.300 -0.123 0.000 0.970 183 D CA 0.600 54.584 54.000 -0.026 0.000 0.889 183 D CB 0.488 41.279 40.800 -0.015 0.000 0.912 183 D HN 0.309 nan 8.370 nan 0.000 0.524 184 E N 0.643 120.707 120.200 -0.226 0.000 2.318 184 E HA 0.206 4.415 4.350 -0.234 0.000 0.265 184 E C -0.093 176.089 176.600 -0.696 0.000 1.069 184 E CA -0.393 55.675 56.400 -0.554 0.000 0.893 184 E CB 0.975 30.149 29.700 -0.877 0.000 1.076 184 E HN -0.086 nan 8.360 nan 0.000 0.414 185 Q N 1.478 120.884 119.800 -0.657 0.000 2.466 185 Q HA 0.176 4.376 4.340 -0.234 0.000 0.242 185 Q C -1.559 174.174 176.000 -0.444 0.000 1.046 185 Q CA -0.326 55.222 55.803 -0.424 0.000 0.841 185 Q CB 0.162 28.768 28.738 -0.219 0.000 1.193 185 Q HN 0.353 nan 8.270 nan 0.000 0.508 186 W N 3.359 124.650 121.300 -0.014 0.000 2.381 186 W HA 0.260 4.779 4.660 -0.235 0.000 0.321 186 W C 0.172 176.687 176.519 -0.008 0.000 1.407 186 W CA -0.285 57.057 57.345 -0.004 0.000 1.274 186 W CB 0.623 30.104 29.460 0.036 0.000 1.310 186 W HN 0.400 nan 8.180 nan 0.000 0.551 187 T N 0.436 115.097 114.554 0.178 0.000 2.907 187 T HA 0.304 4.513 4.350 -0.234 0.000 0.292 187 T C 0.623 175.400 174.700 0.128 0.000 1.043 187 T CA -1.206 60.962 62.100 0.113 0.000 1.003 187 T CB 2.485 71.389 68.868 0.060 0.000 1.084 187 T HN 0.426 nan 8.240 nan 0.000 0.483 188 K N 0.258 120.711 120.400 0.088 0.000 2.103 188 K HA -0.066 4.114 4.320 -0.234 0.000 0.204 188 K C 0.877 177.519 176.600 0.069 0.000 1.052 188 K CA 1.576 57.905 56.287 0.071 0.000 0.945 188 K CB 0.028 32.551 32.500 0.039 0.000 0.722 188 K HN 0.816 nan 8.250 nan 0.000 0.443 189 D N -1.904 118.535 120.400 0.065 0.000 2.358 189 D HA -0.055 4.445 4.640 -0.234 0.000 0.287 189 D C 0.740 177.094 176.300 0.090 0.000 1.181 189 D CA 0.210 54.247 54.000 0.062 0.000 1.103 189 D CB -0.297 40.528 40.800 0.042 0.000 1.168 189 D HN -0.014 nan 8.370 nan 0.000 0.552 190 T N -3.214 111.388 114.554 0.080 0.000 3.339 190 T HA 0.243 4.453 4.350 -0.234 0.000 0.292 190 T C -0.140 174.608 174.700 0.081 0.000 1.012 190 T CA -0.358 61.804 62.100 0.103 0.000 0.937 190 T CB -1.152 67.775 68.868 0.099 0.000 1.164 190 T HN 0.421 nan 8.240 nan 0.000 0.509 191 T N -0.082 114.505 114.554 0.056 0.000 3.151 191 T HA 0.666 4.876 4.350 -0.234 0.000 0.332 191 T C 0.995 175.704 174.700 0.015 0.000 1.245 191 T CA -0.046 62.073 62.100 0.033 0.000 1.019 191 T CB 0.186 69.065 68.868 0.019 0.000 1.109 191 T HN 1.075 nan 8.240 nan 0.000 0.621 192 G N 2.212 111.020 108.800 0.014 0.000 2.384 192 G HA2 0.005 3.825 3.960 -0.234 0.000 0.200 192 G HA3 0.005 3.825 3.960 -0.234 0.000 0.200 192 G C -0.542 174.331 174.900 -0.044 0.000 1.205 192 G CA -0.639 44.430 45.100 -0.052 0.000 1.116 192 G HN 0.721 nan 8.290 nan 0.000 0.547 193 T N 2.129 116.570 114.554 -0.187 0.000 2.947 193 T HA 0.403 4.613 4.350 -0.234 0.000 0.337 193 T C 0.391 175.091 174.700 0.001 0.000 1.139 193 T CA -0.348 61.578 62.100 -0.290 0.000 0.992 193 T CB 0.489 68.923 68.868 -0.723 0.000 1.043 193 T HN 0.691 nan 8.240 nan 0.000 0.498 194 N N 3.596 122.390 118.700 0.157 0.000 2.374 194 N HA -0.067 4.533 4.740 -0.234 0.000 0.269 194 N C 1.168 176.870 175.510 0.320 0.000 1.310 194 N CA -0.359 52.846 53.050 0.258 0.000 0.877 194 N CB 0.485 39.150 38.487 0.297 0.000 1.096 194 N HN 0.344 nan 8.380 nan 0.000 0.484 195 L N 6.869 128.290 121.223 0.331 0.000 2.043 195 L HA -0.182 4.017 4.340 -0.234 0.000 0.212 195 L C 1.839 178.755 176.870 0.077 0.000 1.075 195 L CA 1.779 56.728 54.840 0.182 0.000 0.752 195 L CB -1.294 40.801 42.059 0.060 0.000 0.891 195 L HN 0.709 nan 8.230 nan 0.000 0.432 196 F N -0.327 119.621 119.950 -0.004 0.000 2.026 196 F HA -0.252 4.138 4.527 -0.229 0.000 0.296 196 F C 2.202 177.957 175.800 -0.075 0.000 1.133 196 F CA 2.005 59.960 58.000 -0.075 0.000 1.188 196 F CB -0.752 38.189 39.000 -0.098 0.000 0.968 196 F HN 0.052 nan 8.300 nan 0.000 0.476 197 L N -0.019 120.945 121.223 -0.432 0.000 2.021 197 L HA -0.294 3.905 4.340 -0.234 0.000 0.215 197 L C 2.408 179.173 176.870 -0.175 0.000 1.074 197 L CA 1.675 56.242 54.840 -0.456 0.000 0.760 197 L CB -1.050 41.044 42.059 0.058 0.000 0.889 197 L HN 0.154 nan 8.230 nan 0.000 0.433 198 V N -0.180 119.766 119.914 0.053 0.000 2.261 198 V HA -0.283 3.697 4.120 -0.234 0.000 0.246 198 V C 2.758 178.952 176.094 0.166 0.000 1.047 198 V CA 1.782 64.178 62.300 0.160 0.000 1.015 198 V CB -1.062 30.943 31.823 0.304 0.000 0.642 198 V HN 0.497 nan 8.190 nan 0.000 0.446 199 A N 0.210 123.100 122.820 0.115 0.000 1.917 199 A HA -0.207 3.972 4.320 -0.234 0.000 0.219 199 A C 2.443 180.035 177.584 0.013 0.000 1.182 199 A CA 2.486 54.600 52.037 0.129 0.000 0.633 199 A CB -0.910 18.062 19.000 -0.047 0.000 0.819 199 A HN 0.605 nan 8.150 nan 0.000 0.448 200 A N -0.872 121.832 122.820 -0.195 0.000 1.865 200 A HA -0.207 3.973 4.320 -0.234 0.000 0.217 200 A C 2.015 179.719 177.584 0.201 0.000 1.191 200 A CA 2.196 54.137 52.037 -0.161 0.000 0.623 200 A CB -1.059 17.495 19.000 -0.743 0.000 0.826 200 A HN 0.829 nan 8.150 nan 0.000 0.444 201 H N -0.719 118.362 119.070 0.018 0.000 2.265 201 H HA -0.189 4.230 4.556 -0.230 0.000 0.295 201 H C 2.296 177.575 175.328 -0.082 0.000 1.084 201 H CA 2.285 58.364 56.048 0.051 0.000 1.261 201 H CB -0.051 29.744 29.762 0.056 0.000 1.360 201 H HN 0.373 nan 8.280 nan 0.000 0.487 202 Q N 0.331 120.165 119.800 0.056 0.000 2.062 202 Q HA -0.167 4.033 4.340 -0.234 0.000 0.209 202 Q C 2.531 178.455 176.000 -0.127 0.000 0.996 202 Q CA 1.451 57.213 55.803 -0.069 0.000 0.859 202 Q CB -0.462 28.228 28.738 -0.080 0.000 0.920 202 Q HN 0.564 nan 8.270 nan 0.000 0.415 203 I N 0.333 120.863 120.570 -0.068 0.000 2.248 203 I HA -0.222 3.808 4.170 -0.234 0.000 0.248 203 I C 2.295 178.161 176.117 -0.420 0.000 1.107 203 I CA 1.632 62.837 61.300 -0.158 0.000 1.373 203 I CB -1.824 36.130 38.000 -0.077 0.000 1.055 203 I HN 0.232 nan 8.210 nan 0.000 0.418 204 G N 0.295 108.745 108.800 -0.582 0.000 2.491 204 G HA2 -0.288 3.532 3.960 -0.234 0.000 0.218 204 G HA3 -0.288 3.532 3.960 -0.234 0.000 0.218 204 G C 1.550 176.122 174.900 -0.548 0.000 1.180 204 G CA 0.929 45.477 45.100 -0.921 0.000 0.774 204 G HN 0.367 nan 8.290 nan 0.000 0.562 205 H N 0.898 119.736 119.070 -0.387 0.000 2.290 205 H HA -0.034 4.408 4.556 -0.189 0.000 0.298 205 H C 3.099 178.247 175.328 -0.300 0.000 1.087 205 H CA 1.430 57.248 56.048 -0.384 0.000 1.291 205 H CB -0.779 28.766 29.762 -0.363 0.000 1.369 205 H HN 0.283 nan 8.280 nan 0.000 0.492 206 S N 0.486 116.150 115.700 -0.059 0.000 2.407 206 S HA -0.123 4.207 4.470 -0.234 0.000 0.235 206 S C 2.275 176.941 174.600 0.111 0.000 1.036 206 S CA 0.951 59.180 58.200 0.049 0.000 1.013 206 S CB -0.283 62.977 63.200 0.100 0.000 0.820 206 S HN 0.288 nan 8.310 nan 0.000 0.476 207 L N -0.087 121.115 121.223 -0.035 0.000 2.492 207 L HA 0.207 4.407 4.340 -0.234 0.000 0.223 207 L C 1.859 178.730 176.870 0.002 0.000 1.132 207 L CA 0.564 55.443 54.840 0.064 0.000 0.850 207 L CB -0.248 41.730 42.059 -0.136 0.000 0.966 207 L HN 0.534 nan 8.230 nan 0.000 0.454 208 G N -0.491 108.189 108.800 -0.199 0.000 2.211 208 G HA2 -0.188 3.632 3.960 -0.234 0.000 0.201 208 G HA3 -0.188 3.632 3.960 -0.234 0.000 0.201 208 G C 0.268 174.904 174.900 -0.439 0.000 0.997 208 G CA -0.533 44.374 45.100 -0.322 0.000 0.652 208 G HN 0.098 nan 8.290 nan 0.000 0.500 209 L N 0.461 121.480 121.223 -0.339 0.000 2.464 209 L HA 0.632 4.832 4.340 -0.234 0.000 0.264 209 L C 0.787 177.484 176.870 -0.289 0.000 1.199 209 L CA -0.207 54.481 54.840 -0.253 0.000 0.818 209 L CB 0.246 42.165 42.059 -0.233 0.000 1.102 209 L HN 0.036 nan 8.230 nan 0.000 0.473 210 F N -1.128 118.844 119.950 0.037 0.000 2.585 210 F HA 0.407 4.766 4.527 -0.280 0.000 0.350 210 F C 0.777 176.685 175.800 0.179 0.000 1.074 210 F CA -0.596 57.430 58.000 0.043 0.000 1.032 210 F CB 0.683 39.673 39.000 -0.016 0.000 1.330 210 F HN 0.354 nan 8.300 nan 0.000 0.495 211 H N -0.889 118.414 119.070 0.389 0.000 2.639 211 H HA 0.314 4.749 4.556 -0.202 0.000 0.373 211 H C -0.533 174.932 175.328 0.229 0.000 1.372 211 H CA -0.150 56.065 56.048 0.278 0.000 1.448 211 H CB 0.882 30.775 29.762 0.218 0.000 1.544 211 H HN 0.355 nan 8.280 nan 0.000 0.615 212 S N -1.067 114.846 115.700 0.355 0.000 2.648 212 S HA 0.475 4.804 4.470 -0.234 0.000 0.305 212 S C 0.413 175.186 174.600 0.288 0.000 1.094 212 S CA -0.124 58.255 58.200 0.297 0.000 0.983 212 S CB 1.768 65.155 63.200 0.312 0.000 1.101 212 S HN 0.734 nan 8.310 nan 0.000 0.514 213 A N 1.744 124.707 122.820 0.240 0.000 2.035 213 A HA 0.263 4.443 4.320 -0.234 0.000 0.208 213 A C 0.860 178.582 177.584 0.229 0.000 1.206 213 A CA 0.082 52.249 52.037 0.216 0.000 0.773 213 A CB -0.381 18.696 19.000 0.128 0.000 0.878 213 A HN 0.678 nan 8.150 nan 0.000 0.469 214 N N 0.390 119.190 118.700 0.167 0.000 2.441 214 N HA -0.006 4.593 4.740 -0.234 0.000 0.251 214 N C 0.710 176.198 175.510 -0.036 0.000 1.242 214 N CA 1.300 54.389 53.050 0.065 0.000 0.898 214 N CB 1.055 39.583 38.487 0.068 0.000 1.100 214 N HN 0.164 nan 8.380 nan 0.000 0.443 215 T N 0.947 115.327 114.554 -0.290 0.000 3.014 215 T HA 0.148 4.358 4.350 -0.234 0.000 0.250 215 T C 0.779 175.173 174.700 -0.510 0.000 1.060 215 T CA 0.362 61.946 62.100 -0.860 0.000 1.040 215 T CB 0.050 68.482 68.868 -0.726 0.000 0.971 215 T HN 0.448 nan 8.240 nan 0.000 0.497 216 E N 1.060 121.134 120.200 -0.210 0.000 2.479 216 E HA 0.349 4.559 4.350 -0.234 0.000 0.193 216 E C 0.675 177.288 176.600 0.022 0.000 1.049 216 E CA -0.166 56.183 56.400 -0.086 0.000 0.870 216 E CB 0.551 30.207 29.700 -0.072 0.000 0.944 216 E HN 0.618 nan 8.360 nan 0.000 0.492 217 A N 0.588 123.447 122.820 0.066 0.000 2.272 217 A HA 0.249 4.429 4.320 -0.234 0.000 0.275 217 A C 1.185 178.912 177.584 0.238 0.000 1.096 217 A CA -0.391 51.732 52.037 0.144 0.000 0.822 217 A CB 0.425 19.528 19.000 0.172 0.000 1.088 217 A HN 0.277 nan 8.150 nan 0.000 0.495 218 L N -0.195 121.180 121.223 0.252 0.000 2.109 218 L HA -0.084 4.116 4.340 -0.234 0.000 0.207 218 L C 1.642 178.789 176.870 0.462 0.000 1.086 218 L CA 1.299 56.343 54.840 0.339 0.000 0.760 218 L CB -0.148 42.114 42.059 0.338 0.000 0.910 218 L HN 0.641 nan 8.230 nan 0.000 0.437 219 M N -0.875 118.952 119.600 0.377 0.000 2.619 219 M HA -0.038 4.302 4.480 -0.234 0.000 0.251 219 M C 0.319 176.910 176.300 0.484 0.000 1.106 219 M CA -0.151 55.368 55.300 0.364 0.000 1.086 219 M CB -1.564 31.161 32.600 0.208 0.000 1.465 219 M HN 0.175 nan 8.290 nan 0.000 0.506 220 Y N 4.270 124.730 120.300 0.266 0.000 2.810 220 Y HA -0.045 4.366 4.550 -0.231 0.000 0.332 220 Y C -1.068 174.900 175.900 0.114 0.000 1.243 220 Y CA -0.804 57.397 58.100 0.167 0.000 1.537 220 Y CB 0.567 39.101 38.460 0.124 0.000 1.265 220 Y HN 0.101 nan 8.280 nan 0.000 0.572 221 P HA -0.147 nan 4.420 nan 0.000 0.225 221 P C -0.454 176.624 177.300 -0.369 0.000 1.148 221 P CA 1.152 63.914 63.100 -0.563 0.000 0.779 221 P CB 0.278 31.590 31.700 -0.646 0.000 0.780 222 L N 0.086 121.087 121.223 -0.370 0.000 2.282 222 L HA 0.287 4.487 4.340 -0.234 0.000 0.288 222 L C 0.420 177.367 176.870 0.129 0.000 1.033 222 L CA -1.263 53.521 54.840 -0.094 0.000 0.807 222 L CB -0.028 41.993 42.059 -0.062 0.000 1.209 222 L HN -0.021 nan 8.230 nan 0.000 0.423 223 Y N 3.965 124.271 120.300 0.009 0.000 2.357 223 Y HA 0.344 4.753 4.550 -0.236 0.000 0.340 223 Y C -0.055 175.960 175.900 0.192 0.000 1.260 223 Y CA -0.136 57.994 58.100 0.049 0.000 1.425 223 Y CB 0.623 39.071 38.460 -0.021 0.000 1.326 223 Y HN 0.733 nan 8.280 nan 0.000 0.580 224 H N 0.459 118.897 119.070 -1.053 0.000 3.026 224 H HA 0.502 4.917 4.556 -0.235 0.000 0.352 224 H C -1.125 173.658 175.328 -0.908 0.000 1.090 224 H CA -0.942 54.648 56.048 -0.764 0.000 1.268 224 H CB 0.552 30.160 29.762 -0.257 0.000 1.816 224 H HN 0.585 nan 8.280 nan 0.000 0.518 225 S N 2.614 118.011 115.700 -0.504 0.000 2.566 225 S HA 0.181 4.511 4.470 -0.234 0.000 0.280 225 S C -0.192 174.332 174.600 -0.127 0.000 1.343 225 S CA -0.321 57.770 58.200 -0.182 0.000 1.036 225 S CB 0.255 63.480 63.200 0.043 0.000 0.866 225 S HN 0.578 nan 8.310 nan 0.000 0.526 226 L N 2.608 123.813 121.223 -0.030 0.000 2.555 226 L HA 0.285 4.485 4.340 -0.234 0.000 0.264 226 L C 0.533 177.447 176.870 0.075 0.000 0.972 226 L CA -0.462 54.389 54.840 0.018 0.000 0.876 226 L CB 1.529 43.584 42.059 -0.006 0.000 1.216 226 L HN 0.898 nan 8.230 nan 0.000 0.415 227 T N -0.489 114.101 114.554 0.060 0.000 2.616 227 T HA 0.062 4.272 4.350 -0.234 0.000 0.327 227 T C 0.800 175.537 174.700 0.061 0.000 1.049 227 T CA 1.166 63.300 62.100 0.057 0.000 1.022 227 T CB 0.693 69.585 68.868 0.039 0.000 1.009 227 T HN 0.887 nan 8.240 nan 0.000 0.535 228 D N -1.450 118.974 120.400 0.041 0.000 2.705 228 D HA -0.182 4.318 4.640 -0.234 0.000 0.187 228 D C 1.315 177.631 176.300 0.028 0.000 1.015 228 D CA 1.060 55.077 54.000 0.028 0.000 1.030 228 D CB -0.970 39.844 40.800 0.024 0.000 1.100 228 D HN 0.451 nan 8.370 nan 0.000 0.439 229 L N -0.611 120.647 121.223 0.058 0.000 2.690 229 L HA -0.437 3.763 4.340 -0.234 0.000 0.215 229 L C 2.274 179.115 176.870 -0.047 0.000 1.357 229 L CA 3.068 57.930 54.840 0.036 0.000 0.785 229 L CB -2.500 39.516 42.059 -0.071 0.000 1.103 229 L HN 0.421 nan 8.230 nan 0.000 0.411 230 T N -1.259 113.236 114.554 -0.099 0.000 3.026 230 T HA -0.176 4.034 4.350 -0.234 0.000 0.271 230 T C 1.494 176.178 174.700 -0.028 0.000 1.149 230 T CA 1.372 63.407 62.100 -0.108 0.000 1.088 230 T CB -0.302 68.518 68.868 -0.080 0.000 0.857 230 T HN 0.141 nan 8.240 nan 0.000 0.551 231 R N 0.512 121.025 120.500 0.021 0.000 2.903 231 R HA 0.381 4.581 4.340 -0.234 0.000 0.363 231 R C -0.921 175.420 176.300 0.069 0.000 1.161 231 R CA -1.626 54.493 56.100 0.032 0.000 1.109 231 R CB -1.181 29.122 30.300 0.006 0.000 1.399 231 R HN 0.293 nan 8.270 nan 0.000 0.587 232 F N 0.978 120.921 119.950 -0.011 0.000 2.418 232 F HA 0.554 4.940 4.527 -0.235 0.000 0.341 232 F C -0.163 175.648 175.800 0.019 0.000 1.120 232 F CA -0.097 57.931 58.000 0.048 0.000 1.232 232 F CB 0.587 39.701 39.000 0.190 0.000 1.175 232 F HN -0.034 nan 8.300 nan 0.000 0.569 233 R N 4.891 124.771 120.500 -1.033 0.000 2.740 233 R HA 0.419 4.619 4.340 -0.234 0.000 0.273 233 R C -1.345 174.484 176.300 -0.784 0.000 0.998 233 R CA -0.984 54.739 56.100 -0.628 0.000 0.900 233 R CB 1.802 31.919 30.300 -0.306 0.000 1.223 233 R HN 0.699 nan 8.270 nan 0.000 0.466 234 L N 1.534 122.547 121.223 -0.350 0.000 2.417 234 L HA 0.267 4.467 4.340 -0.234 0.000 0.268 234 L C 0.536 177.319 176.870 -0.144 0.000 1.158 234 L CA 0.232 54.948 54.840 -0.207 0.000 0.819 234 L CB 1.305 43.289 42.059 -0.126 0.000 1.112 234 L HN 0.609 nan 8.230 nan 0.000 0.458 235 S N 1.364 117.022 115.700 -0.070 0.000 2.661 235 S HA 0.078 4.408 4.470 -0.234 0.000 0.265 235 S C 0.671 175.274 174.600 0.005 0.000 1.225 235 S CA -0.536 57.644 58.200 -0.032 0.000 0.986 235 S CB 1.227 64.431 63.200 0.005 0.000 1.008 235 S HN 0.552 nan 8.310 nan 0.000 0.565 236 Q N 0.879 120.686 119.800 0.013 0.000 2.187 236 Q HA -0.045 4.155 4.340 -0.234 0.000 0.199 236 Q C 1.493 177.528 176.000 0.059 0.000 0.957 236 Q CA 1.254 57.076 55.803 0.031 0.000 0.857 236 Q CB -0.596 28.154 28.738 0.020 0.000 0.929 236 Q HN 0.699 nan 8.270 nan 0.000 0.453 237 D N 0.489 120.927 120.400 0.062 0.000 2.103 237 D HA -0.182 4.318 4.640 -0.234 0.000 0.190 237 D C 1.011 177.386 176.300 0.126 0.000 0.997 237 D CA 1.638 55.691 54.000 0.088 0.000 0.833 237 D CB -0.074 40.781 40.800 0.091 0.000 0.961 237 D HN 0.265 nan 8.370 nan 0.000 0.447 238 D N -0.207 120.284 120.400 0.152 0.000 2.178 238 D HA -0.134 4.366 4.640 -0.234 0.000 0.201 238 D C 2.374 178.819 176.300 0.242 0.000 0.980 238 D CA 0.464 54.602 54.000 0.231 0.000 0.842 238 D CB -0.115 40.836 40.800 0.251 0.000 0.948 238 D HN 0.383 nan 8.370 nan 0.000 0.472 239 I N 1.344 122.007 120.570 0.155 0.000 2.163 239 I HA -0.251 3.779 4.170 -0.234 0.000 0.240 239 I C 2.031 178.237 176.117 0.148 0.000 1.081 239 I CA 0.798 62.186 61.300 0.147 0.000 1.353 239 I CB -0.169 37.881 38.000 0.083 0.000 1.054 239 I HN -0.104 nan 8.210 nan 0.000 0.407 240 N N 1.159 119.926 118.700 0.112 0.000 2.149 240 N HA -0.149 4.450 4.740 -0.234 0.000 0.188 240 N C 1.830 177.403 175.510 0.105 0.000 1.019 240 N CA 1.582 54.689 53.050 0.094 0.000 0.857 240 N CB -0.873 37.657 38.487 0.073 0.000 0.997 240 N HN 0.456 nan 8.380 nan 0.000 0.426 241 G N 1.075 109.955 108.800 0.132 0.000 2.421 241 G HA2 -0.213 3.607 3.960 -0.234 0.000 0.216 241 G HA3 -0.213 3.607 3.960 -0.234 0.000 0.216 241 G C 1.637 176.600 174.900 0.106 0.000 1.171 241 G CA 0.645 45.821 45.100 0.126 0.000 0.775 241 G HN 0.313 nan 8.290 nan 0.000 0.543 242 I N 0.606 121.285 120.570 0.181 0.000 2.193 242 I HA -0.107 3.923 4.170 -0.234 0.000 0.240 242 I C 2.958 179.170 176.117 0.160 0.000 1.084 242 I CA 1.526 62.950 61.300 0.208 0.000 1.365 242 I CB -0.300 37.954 38.000 0.424 0.000 1.064 242 I HN 0.296 nan 8.210 nan 0.000 0.410 243 Q N 0.059 119.956 119.800 0.161 0.000 2.170 243 Q HA -0.163 4.037 4.340 -0.234 0.000 0.203 243 Q C 2.153 178.178 176.000 0.041 0.000 0.976 243 Q CA 1.808 57.684 55.803 0.121 0.000 0.858 243 Q CB -0.542 28.265 28.738 0.116 0.000 0.907 243 Q HN 0.553 nan 8.270 nan 0.000 0.433 244 S N 1.037 116.752 115.700 0.024 0.000 2.407 244 S HA -0.157 4.172 4.470 -0.234 0.000 0.235 244 S C 1.702 176.250 174.600 -0.087 0.000 1.036 244 S CA 1.122 59.315 58.200 -0.012 0.000 1.013 244 S CB -0.087 63.112 63.200 -0.001 0.000 0.820 244 S HN 0.165 nan 8.310 nan 0.000 0.476 245 L N -1.044 120.063 121.223 -0.193 0.000 2.221 245 L HA 0.291 4.491 4.340 -0.234 0.000 0.202 245 L C 1.436 177.964 176.870 -0.570 0.000 1.074 245 L CA 1.327 55.882 54.840 -0.474 0.000 0.795 245 L CB -0.913 40.669 42.059 -0.796 0.000 0.960 245 L HN 0.294 nan 8.230 nan 0.000 0.458 246 Y N -1.019 119.315 120.300 0.057 0.000 2.426 246 Y HA 0.581 4.987 4.550 -0.239 0.000 0.249 246 Y C 1.454 177.392 175.900 0.062 0.000 1.103 246 Y CA -0.100 58.037 58.100 0.062 0.000 1.256 246 Y CB -0.143 38.363 38.460 0.077 0.000 1.208 246 Y HN 0.121 nan 8.280 nan 0.000 0.519 247 G N 0.864 109.756 108.800 0.153 0.000 2.725 247 G HA2 -0.198 3.622 3.960 -0.234 0.000 0.220 247 G HA3 -0.198 3.622 3.960 -0.234 0.000 0.220 247 G C -2.960 172.023 174.900 0.140 0.000 1.357 247 G CA -1.214 43.958 45.100 0.120 0.000 0.866 247 G HN 0.000 nan 8.290 nan 0.000 0.548 248 P HA 0.363 nan 4.420 nan 0.000 0.274 248 P C -2.287 175.071 177.300 0.097 0.000 1.231 248 P CA -1.013 62.145 63.100 0.097 0.000 0.790 248 P CB 0.295 32.038 31.700 0.071 0.000 0.951 249 P HA 0.044 nan 4.420 nan 0.000 0.267 249 P C -1.791 175.546 177.300 0.062 0.000 1.205 249 P CA -1.019 62.129 63.100 0.080 0.000 0.765 249 P CB -0.614 31.133 31.700 0.078 0.000 0.828 250 P HA -0.333 nan 4.420 nan 0.000 0.222 250 P C 0.337 177.660 177.300 0.038 0.000 1.147 250 P CA 1.418 64.543 63.100 0.043 0.000 0.958 250 P CB -0.575 31.146 31.700 0.035 0.000 0.788 251 D N 0.639 121.061 120.400 0.037 0.000 4.088 251 D HA -0.147 4.353 4.640 -0.234 0.000 0.187 251 D C -1.581 174.738 176.300 0.032 0.000 1.259 251 D CA 0.144 54.165 54.000 0.035 0.000 0.702 251 D CB -0.060 40.765 40.800 0.043 0.000 1.019 251 D HN 0.206 nan 8.370 nan 0.000 0.498 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.114 63.100 0.024 0.000 0.800 252 P CB 0.000 31.713 31.700 0.021 0.000 0.726