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 1hfs_1_A DATA FIRST_RESID 88 DATA SEQUENCE GIPKWRKTHL TYRIVNYTPD LPKDAVDSAV EKALKVWEEV TPLTFSRLYE DATA SEQUENCE GEADIMISFA VREHGDFYPF DGPGNVLAHA YAPGPGINGD AHFDDDEQWT DATA SEQUENCE KDTTGTNLFL VAAHEIGHSL GLFHSANTEA LMYPLYHSLT DLTRFRLSQD DATA SEQUENCE DINGIQSLYG 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 88 G C 0.000 174.882 174.900 -0.030 0.000 0.946 88 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 89 I N 2.177 122.735 120.570 -0.020 0.000 4.803 89 I HA -0.098 4.073 4.170 0.001 0.000 0.126 89 I C -2.135 173.922 176.117 -0.100 0.000 1.178 89 I CA -0.017 61.252 61.300 -0.052 0.000 2.663 89 I CB -0.175 37.787 38.000 -0.063 0.000 1.913 89 I HN 0.265 nan 8.210 nan 0.000 0.326 90 P HA 0.271 nan 4.420 nan 0.000 0.279 90 P C -1.196 175.961 177.300 -0.239 0.000 1.318 90 P CA -0.026 62.958 63.100 -0.193 0.000 0.819 90 P CB 0.798 32.367 31.700 -0.219 0.000 0.927 91 K N 1.844 122.109 120.400 -0.224 0.000 2.556 91 K HA 0.442 4.762 4.320 0.001 0.000 0.274 91 K C -1.289 175.256 176.600 -0.091 0.000 0.966 91 K CA -1.074 55.111 56.287 -0.172 0.000 0.865 91 K CB 0.815 33.175 32.500 -0.234 0.000 1.444 91 K HN 0.088 nan 8.250 nan 0.000 0.433 92 W N 1.910 123.314 121.300 0.174 0.000 2.210 92 W HA 0.251 4.912 4.660 0.001 0.000 0.330 92 W C 1.058 177.656 176.519 0.133 0.000 1.334 92 W CA -0.423 57.004 57.345 0.138 0.000 1.227 92 W CB 0.647 30.183 29.460 0.127 0.000 1.178 92 W HN 0.487 nan 8.180 nan 0.000 0.560 93 R N 1.934 122.620 120.500 0.309 0.000 2.313 93 R HA 0.012 4.353 4.340 0.001 0.000 0.199 93 R C 0.133 176.541 176.300 0.180 0.000 0.958 93 R CA 0.387 56.599 56.100 0.187 0.000 1.047 93 R CB -0.240 30.130 30.300 0.117 0.000 0.955 93 R HN 0.457 nan 8.270 nan 0.000 0.481 94 K N -1.010 119.524 120.400 0.223 0.000 2.444 94 K HA 0.318 4.639 4.320 0.001 0.000 0.252 94 K C 0.174 176.817 176.600 0.072 0.000 0.993 94 K CA -0.769 55.590 56.287 0.119 0.000 0.847 94 K CB 1.690 34.231 32.500 0.069 0.000 1.340 94 K HN -0.174 nan 8.250 nan 0.000 0.446 95 T N -3.355 111.200 114.554 0.000 0.000 3.044 95 T HA 0.081 4.431 4.350 0.001 0.000 0.260 95 T C -0.041 174.538 174.700 -0.202 0.000 1.019 95 T CA 0.067 62.098 62.100 -0.115 0.000 0.921 95 T CB -0.459 68.370 68.868 -0.064 0.000 1.053 95 T HN 0.733 nan 8.240 nan 0.000 0.533 96 H N 0.810 119.741 119.070 -0.231 0.000 2.581 96 H HA 0.650 5.207 4.556 0.001 0.000 0.308 96 H C -1.004 174.150 175.328 -0.291 0.000 1.040 96 H CA -1.058 54.839 56.048 -0.253 0.000 1.231 96 H CB 0.357 30.033 29.762 -0.144 0.000 1.396 96 H HN 0.149 nan 8.280 nan 0.000 0.467 97 L N 4.222 125.369 121.223 -0.127 0.000 2.334 97 L HA 0.434 4.775 4.340 0.001 0.000 0.273 97 L C 0.189 177.110 176.870 0.086 0.000 1.013 97 L CA -0.943 53.785 54.840 -0.186 0.000 0.816 97 L CB 2.176 43.978 42.059 -0.428 0.000 1.278 97 L HN 0.639 nan 8.230 nan 0.000 0.431 98 T N -1.552 113.020 114.554 0.030 0.000 2.918 98 T HA 0.698 5.049 4.350 0.001 0.000 0.286 98 T C -0.826 173.971 174.700 0.161 0.000 1.026 98 T CA -0.617 61.543 62.100 0.100 0.000 1.031 98 T CB 1.675 70.532 68.868 -0.018 0.000 1.046 98 T HN 0.500 nan 8.240 nan 0.000 0.479 99 Y N -0.563 119.736 120.300 -0.002 0.000 2.588 99 Y HA 0.836 5.387 4.550 0.002 0.000 0.343 99 Y C -0.764 175.091 175.900 -0.075 0.000 1.065 99 Y CA -1.617 56.465 58.100 -0.029 0.000 1.038 99 Y CB 1.791 40.229 38.460 -0.036 0.000 1.297 99 Y HN 0.992 nan 8.280 nan 0.000 0.467 100 R N 2.964 123.437 120.500 -0.044 0.000 2.548 100 R HA 0.563 4.903 4.340 0.001 0.000 0.280 100 R C -2.024 174.250 176.300 -0.044 0.000 1.061 100 R CA -0.712 55.281 56.100 -0.177 0.000 0.915 100 R CB 1.526 31.749 30.300 -0.128 0.000 1.210 100 R HN 0.968 nan 8.270 nan 0.000 0.442 101 I N 5.935 126.444 120.570 -0.101 0.000 2.269 101 I HA 0.070 4.240 4.170 0.001 0.000 0.293 101 I C 1.405 177.440 176.117 -0.137 0.000 1.106 101 I CA -0.346 60.882 61.300 -0.120 0.000 1.248 101 I CB 1.449 39.317 38.000 -0.218 0.000 1.444 101 I HN 0.535 nan 8.210 nan 0.000 0.497 102 V N 5.303 125.184 119.914 -0.056 0.000 2.392 102 V HA -0.183 3.938 4.120 0.001 0.000 0.249 102 V C 0.870 176.965 176.094 0.002 0.000 1.059 102 V CA 1.525 63.822 62.300 -0.006 0.000 1.051 102 V CB -1.078 30.765 31.823 0.034 0.000 0.658 102 V HN 0.995 nan 8.190 nan 0.000 0.455 103 N N -2.077 116.601 118.700 -0.037 0.000 3.020 103 N HA 0.254 4.994 4.740 0.001 0.000 0.248 103 N C -1.721 173.733 175.510 -0.093 0.000 1.480 103 N CA -0.725 52.339 53.050 0.023 0.000 0.874 103 N CB 1.590 40.148 38.487 0.119 0.000 1.433 103 N HN 0.052 nan 8.380 nan 0.000 0.530 104 Y N -0.847 119.497 120.300 0.074 0.000 2.524 104 Y HA 0.503 5.053 4.550 0.000 0.000 0.344 104 Y C 0.797 176.499 175.900 -0.329 0.000 1.012 104 Y CA -0.668 57.353 58.100 -0.133 0.000 1.068 104 Y CB 2.097 40.487 38.460 -0.117 0.000 1.249 104 Y HN 0.601 nan 8.280 nan 0.000 0.468 105 T N 3.647 117.804 114.554 -0.662 0.000 2.889 105 T HA 0.231 4.582 4.350 0.001 0.000 0.291 105 T C -1.688 172.885 174.700 -0.212 0.000 0.995 105 T CA -2.016 59.758 62.100 -0.543 0.000 1.092 105 T CB 0.842 69.171 68.868 -0.898 0.000 0.954 105 T HN 0.511 nan 8.240 nan 0.000 0.506 106 P HA 0.119 nan 4.420 nan 0.000 0.245 106 P C 0.312 177.585 177.300 -0.044 0.000 1.212 106 P CA 0.274 63.343 63.100 -0.051 0.000 0.774 106 P CB 0.318 32.006 31.700 -0.019 0.000 0.999 107 D N 0.222 120.599 120.400 -0.039 0.000 2.178 107 D HA -0.007 4.633 4.640 0.001 0.000 0.202 107 D C 1.019 177.312 176.300 -0.012 0.000 0.974 107 D CA 1.014 55.011 54.000 -0.005 0.000 0.841 107 D CB 0.002 40.837 40.800 0.058 0.000 0.953 107 D HN 0.287 nan 8.370 nan 0.000 0.478 108 L N 0.471 121.670 121.223 -0.040 0.000 2.354 108 L HA 0.398 4.738 4.340 0.001 0.000 0.264 108 L C -2.323 174.511 176.870 -0.059 0.000 1.008 108 L CA -2.132 52.687 54.840 -0.034 0.000 0.819 108 L CB 2.513 44.559 42.059 -0.020 0.000 1.339 108 L HN -0.232 nan 8.230 nan 0.000 0.420 109 P HA 0.048 nan 4.420 nan 0.000 0.272 109 P C -0.016 177.220 177.300 -0.107 0.000 1.223 109 P CA -0.436 62.615 63.100 -0.082 0.000 0.784 109 P CB 1.193 32.857 31.700 -0.061 0.000 0.923 110 K N 2.276 122.552 120.400 -0.207 0.000 2.032 110 K HA -0.258 4.062 4.320 0.001 0.000 0.218 110 K C 1.449 177.981 176.600 -0.113 0.000 1.054 110 K CA 2.531 58.608 56.287 -0.350 0.000 0.941 110 K CB -0.592 31.598 32.500 -0.517 0.000 0.720 110 K HN 0.548 nan 8.250 nan 0.000 0.449 111 D N 0.209 120.564 120.400 -0.075 0.000 2.182 111 D HA -0.201 4.439 4.640 0.001 0.000 0.201 111 D C 1.714 178.023 176.300 0.015 0.000 0.986 111 D CA 1.484 55.477 54.000 -0.010 0.000 0.847 111 D CB -0.213 40.575 40.800 -0.019 0.000 0.942 111 D HN 0.401 nan 8.370 nan 0.000 0.467 112 A N 0.851 123.671 122.820 0.001 0.000 1.968 112 A HA 0.016 4.336 4.320 0.001 0.000 0.217 112 A C 2.636 180.239 177.584 0.031 0.000 1.169 112 A CA 1.037 53.079 52.037 0.008 0.000 0.638 112 A CB -0.561 18.437 19.000 -0.003 0.000 0.812 112 A HN 0.200 nan 8.150 nan 0.000 0.446 113 V N 0.517 120.469 119.914 0.064 0.000 2.379 113 V HA -0.200 3.920 4.120 0.001 0.000 0.245 113 V C 2.124 178.291 176.094 0.122 0.000 1.044 113 V CA 2.195 64.552 62.300 0.096 0.000 1.036 113 V CB -0.770 31.182 31.823 0.216 0.000 0.664 113 V HN 0.460 nan 8.190 nan 0.000 0.453 114 D N -0.182 120.326 120.400 0.181 0.000 2.117 114 D HA -0.159 4.482 4.640 0.001 0.000 0.197 114 D C 2.414 178.771 176.300 0.095 0.000 0.987 114 D CA 1.812 55.913 54.000 0.167 0.000 0.829 114 D CB -0.359 40.552 40.800 0.184 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 S N -0.194 115.542 115.700 0.059 0.000 2.356 115 S HA -0.137 4.334 4.470 0.001 0.000 0.223 115 S C 2.025 176.627 174.600 0.003 0.000 1.032 115 S CA 1.526 59.737 58.200 0.019 0.000 1.005 115 S CB -0.230 62.967 63.200 -0.005 0.000 0.867 115 S HN 0.244 nan 8.310 nan 0.000 0.449 116 A N 0.774 123.607 122.820 0.021 0.000 1.877 116 A HA -0.012 4.308 4.320 0.001 0.000 0.216 116 A C 2.357 179.998 177.584 0.095 0.000 1.186 116 A CA 1.863 53.941 52.037 0.068 0.000 0.620 116 A CB -1.078 17.961 19.000 0.063 0.000 0.822 116 A HN 0.460 nan 8.150 nan 0.000 0.443 117 V N 0.053 119.974 119.914 0.012 0.000 2.358 117 V HA -0.255 3.866 4.120 0.001 0.000 0.246 117 V C 2.537 178.577 176.094 -0.091 0.000 1.047 117 V CA 2.268 64.534 62.300 -0.057 0.000 1.035 117 V CB -0.696 31.087 31.823 -0.067 0.000 0.658 117 V HN 0.795 nan 8.190 nan 0.000 0.452 118 E N 0.396 120.578 120.200 -0.030 0.000 2.051 118 E HA -0.272 4.078 4.350 0.001 0.000 0.192 118 E C 2.263 178.853 176.600 -0.017 0.000 0.991 118 E CA 1.530 57.911 56.400 -0.031 0.000 0.799 118 E CB -0.065 29.658 29.700 0.037 0.000 0.748 118 E HN 0.569 nan 8.360 nan 0.000 0.449 119 K N 0.051 120.459 120.400 0.013 0.000 2.057 119 K HA -0.123 4.198 4.320 0.001 0.000 0.207 119 K C 2.185 178.937 176.600 0.252 0.000 1.049 119 K CA 1.078 57.379 56.287 0.024 0.000 0.931 119 K CB -0.161 32.188 32.500 -0.251 0.000 0.714 119 K HN 0.156 nan 8.250 nan 0.000 0.440 120 A N 1.347 124.360 122.820 0.322 0.000 1.933 120 A HA -0.136 4.185 4.320 0.001 0.000 0.218 120 A C 2.099 179.706 177.584 0.038 0.000 1.175 120 A CA 1.283 53.423 52.037 0.171 0.000 0.628 120 A CB -0.580 18.431 19.000 0.018 0.000 0.814 120 A HN 0.156 nan 8.150 nan 0.000 0.444 121 L N -0.881 120.282 121.223 -0.100 0.000 2.072 121 L HA -0.137 4.204 4.340 0.001 0.000 0.205 121 L C 2.404 179.279 176.870 0.007 0.000 1.079 121 L CA 1.045 55.723 54.840 -0.270 0.000 0.752 121 L CB -0.404 41.263 42.059 -0.653 0.000 0.906 121 L HN 0.174 nan 8.230 nan 0.000 0.436 122 K N 0.064 120.488 120.400 0.040 0.000 2.147 122 K HA -0.092 4.229 4.320 0.001 0.000 0.205 122 K C 2.115 178.763 176.600 0.080 0.000 1.049 122 K CA 0.897 57.237 56.287 0.088 0.000 0.936 122 K CB -0.679 31.855 32.500 0.057 0.000 0.722 122 K HN 0.146 nan 8.250 nan 0.000 0.446 123 V N -0.170 119.761 119.914 0.029 0.000 2.332 123 V HA -0.241 3.879 4.120 0.001 0.000 0.248 123 V C 1.932 177.911 176.094 -0.191 0.000 1.055 123 V CA 1.853 64.089 62.300 -0.107 0.000 1.038 123 V CB -0.504 31.180 31.823 -0.232 0.000 0.651 123 V HN 0.369 nan 8.190 nan 0.000 0.450 124 W N -0.332 121.037 121.300 0.116 0.000 2.523 124 W HA 0.020 4.680 4.660 0.001 0.000 0.278 124 W C 2.457 179.063 176.519 0.145 0.000 1.236 124 W CA 0.454 57.878 57.345 0.131 0.000 1.306 124 W CB -0.158 29.387 29.460 0.142 0.000 1.101 124 W HN 0.174 nan 8.180 nan 0.000 0.577 125 E N 0.623 121.043 120.200 0.366 0.000 2.153 125 E HA -0.243 4.108 4.350 0.001 0.000 0.194 125 E C 1.781 178.462 176.600 0.135 0.000 0.988 125 E CA 1.143 57.683 56.400 0.232 0.000 0.811 125 E CB -0.157 29.674 29.700 0.217 0.000 0.746 125 E HN 0.412 nan 8.360 nan 0.000 0.466 126 E N 0.525 120.794 120.200 0.115 0.000 2.268 126 E HA -0.129 4.221 4.350 0.001 0.000 0.195 126 E C 1.537 178.179 176.600 0.071 0.000 0.995 126 E CA 1.171 57.613 56.400 0.069 0.000 0.836 126 E CB 0.374 30.098 29.700 0.040 0.000 0.763 126 E HN 0.191 nan 8.360 nan 0.000 0.491 127 V N -2.007 117.972 119.914 0.108 0.000 3.276 127 V HA 0.305 4.426 4.120 0.001 0.000 0.319 127 V C 0.152 176.333 176.094 0.145 0.000 1.427 127 V CA 0.179 62.548 62.300 0.115 0.000 1.102 127 V CB 0.094 31.988 31.823 0.118 0.000 1.020 127 V HN 0.178 nan 8.190 nan 0.000 0.456 128 T N -3.156 111.481 114.554 0.138 0.000 2.787 128 T HA 0.608 4.959 4.350 0.001 0.000 0.297 128 T C -2.812 171.920 174.700 0.052 0.000 1.221 128 T CA -0.860 61.312 62.100 0.121 0.000 1.006 128 T CB 1.809 70.760 68.868 0.138 0.000 1.328 128 T HN 0.020 nan 8.240 nan 0.000 0.509 129 P HA 0.343 nan 4.420 nan 0.000 0.258 129 P C -0.146 177.088 177.300 -0.111 0.000 1.416 129 P CA -0.299 62.789 63.100 -0.020 0.000 0.927 129 P CB -0.057 31.649 31.700 0.011 0.000 1.444 130 L N 0.685 121.799 121.223 -0.181 0.000 2.395 130 L HA 0.385 4.726 4.340 0.001 0.000 0.269 130 L C 0.884 177.479 176.870 -0.458 0.000 1.133 130 L CA 0.030 54.630 54.840 -0.401 0.000 0.812 130 L CB 0.857 42.579 42.059 -0.561 0.000 1.125 130 L HN -0.000 nan 8.230 nan 0.000 0.452 131 T N -1.398 112.759 114.554 -0.661 0.000 2.909 131 T HA 0.681 5.032 4.350 0.001 0.000 0.299 131 T C -0.817 173.408 174.700 -0.792 0.000 1.073 131 T CA -0.683 61.075 62.100 -0.570 0.000 0.999 131 T CB 1.476 70.071 68.868 -0.456 0.000 1.098 131 T HN 0.153 nan 8.240 nan 0.000 0.477 132 F N 0.657 120.545 119.950 -0.102 0.000 2.520 132 F HA 0.692 5.219 4.527 0.001 0.000 0.322 132 F C 0.428 176.317 175.800 0.148 0.000 1.103 132 F CA -0.777 57.243 58.000 0.034 0.000 0.926 132 F CB 2.573 41.585 39.000 0.020 0.000 1.154 132 F HN 0.592 nan 8.300 nan 0.000 0.453 133 S N 2.158 118.083 115.700 0.376 0.000 2.482 133 S HA 0.530 5.001 4.470 0.001 0.000 0.303 133 S C -0.567 174.040 174.600 0.012 0.000 1.091 133 S CA -0.836 57.509 58.200 0.241 0.000 1.057 133 S CB 1.819 65.192 63.200 0.288 0.000 1.031 133 S HN 0.601 nan 8.310 nan 0.000 0.485 134 R N 2.715 123.076 120.500 -0.231 0.000 2.357 134 R HA 0.537 4.877 4.340 0.001 0.000 0.296 134 R C -1.172 174.822 176.300 -0.510 0.000 1.052 134 R CA -0.342 55.282 56.100 -0.794 0.000 0.988 134 R CB 0.356 30.176 30.300 -0.800 0.000 1.025 134 R HN 0.584 nan 8.270 nan 0.000 0.469 135 L N 4.446 125.325 121.223 -0.574 0.000 2.346 135 L HA 0.349 4.690 4.340 0.001 0.000 0.274 135 L C -0.499 176.099 176.870 -0.454 0.000 1.007 135 L CA -0.722 53.926 54.840 -0.320 0.000 0.818 135 L CB 1.808 43.764 42.059 -0.170 0.000 1.284 135 L HN 0.810 nan 8.230 nan 0.000 0.424 136 Y N 0.030 120.292 120.300 -0.064 0.000 2.507 136 Y HA 0.174 4.724 4.550 0.001 0.000 0.254 136 Y C 0.437 176.331 175.900 -0.010 0.000 1.171 136 Y CA -0.471 57.611 58.100 -0.030 0.000 1.238 136 Y CB 0.650 39.103 38.460 -0.012 0.000 1.148 136 Y HN 0.556 nan 8.280 nan 0.000 0.525 137 E N -1.837 118.410 120.200 0.078 0.000 2.423 137 E HA 0.556 4.906 4.350 0.001 0.000 0.280 137 E C 0.199 176.814 176.600 0.025 0.000 1.030 137 E CA -0.707 55.728 56.400 0.058 0.000 0.812 137 E CB 1.550 31.291 29.700 0.068 0.000 1.313 137 E HN 0.095 nan 8.360 nan 0.000 0.456 138 G N 1.220 110.036 108.800 0.025 0.000 2.601 138 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 138 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 138 G C -0.594 174.314 174.900 0.014 0.000 1.294 138 G CA 0.282 45.393 45.100 0.018 0.000 0.912 138 G HN 0.855 nan 8.290 nan 0.000 0.574 139 E N 0.334 120.542 120.200 0.014 0.000 2.134 139 E HA 0.606 4.957 4.350 0.001 0.000 0.278 139 E C 0.435 177.041 176.600 0.010 0.000 0.959 139 E CA -0.155 56.257 56.400 0.020 0.000 0.783 139 E CB 0.866 30.583 29.700 0.029 0.000 1.095 139 E HN 1.068 nan 8.360 nan 0.000 0.399 140 A N 3.894 126.721 122.820 0.012 0.000 2.269 140 A HA 0.257 4.577 4.320 0.001 0.000 0.327 140 A C 0.516 178.120 177.584 0.034 0.000 1.112 140 A CA -0.548 51.489 52.037 0.000 0.000 0.865 140 A CB 0.804 19.791 19.000 -0.021 0.000 1.227 140 A HN 0.836 nan 8.150 nan 0.000 0.498 141 D N -0.013 120.388 120.400 0.002 0.000 2.097 141 D HA -0.081 4.560 4.640 0.001 0.000 0.195 141 D C 0.276 176.640 176.300 0.107 0.000 0.989 141 D CA 1.730 55.731 54.000 0.002 0.000 0.827 141 D CB -0.052 40.554 40.800 -0.324 0.000 0.966 141 D HN 0.487 nan 8.370 nan 0.000 0.456 142 I N 1.998 122.619 120.570 0.084 0.000 2.337 142 I HA 0.099 4.270 4.170 0.001 0.000 0.285 142 I C -0.115 176.093 176.117 0.151 0.000 1.041 142 I CA -0.354 61.035 61.300 0.149 0.000 1.199 142 I CB 0.952 39.028 38.000 0.127 0.000 1.370 142 I HN -0.268 nan 8.210 nan 0.000 0.470 143 M N 7.079 126.770 119.600 0.151 0.000 2.108 143 M HA 0.441 4.921 4.480 0.001 0.000 0.354 143 M C -0.330 176.069 176.300 0.166 0.000 1.229 143 M CA -0.161 55.223 55.300 0.140 0.000 1.081 143 M CB 1.065 33.751 32.600 0.144 0.000 1.606 143 M HN 0.393 nan 8.290 nan 0.000 0.467 144 I N 3.111 123.757 120.570 0.127 0.000 2.354 144 I HA 0.388 4.558 4.170 0.001 0.000 0.292 144 I C 0.126 176.269 176.117 0.042 0.000 0.989 144 I CA -0.224 61.142 61.300 0.110 0.000 1.188 144 I CB 1.549 39.592 38.000 0.072 0.000 1.342 144 I HN 0.750 nan 8.210 nan 0.000 0.457 145 S N 5.083 120.805 115.700 0.037 0.000 2.607 145 S HA 0.693 5.163 4.470 0.001 0.000 0.273 145 S C -1.091 173.389 174.600 -0.200 0.000 1.148 145 S CA -0.819 57.364 58.200 -0.028 0.000 0.833 145 S CB 1.730 64.948 63.200 0.030 0.000 1.130 145 S HN 0.268 nan 8.310 nan 0.000 0.470 146 F N 0.825 120.801 119.950 0.042 0.000 2.467 146 F HA 0.858 5.385 4.527 0.001 0.000 0.336 146 F C 0.570 176.394 175.800 0.039 0.000 1.123 146 F CA -0.118 57.906 58.000 0.040 0.000 0.964 146 F CB 2.003 40.990 39.000 -0.020 0.000 1.136 146 F HN 1.091 nan 8.300 nan 0.000 0.447 147 A N 1.799 124.724 122.820 0.176 0.000 2.593 147 A HA 0.916 5.236 4.320 0.001 0.000 0.290 147 A C -1.457 176.249 177.584 0.204 0.000 1.126 147 A CA -0.793 51.330 52.037 0.142 0.000 0.695 147 A CB 1.723 20.716 19.000 -0.012 0.000 1.290 147 A HN 0.942 nan 8.150 nan 0.000 0.414 148 V N -1.413 118.643 119.914 0.236 0.000 2.876 148 V HA 0.879 5.000 4.120 0.001 0.000 0.312 148 V C 0.458 176.742 176.094 0.316 0.000 1.085 148 V CA -0.894 61.560 62.300 0.257 0.000 0.945 148 V CB 1.427 33.345 31.823 0.159 0.000 1.017 148 V HN 1.329 nan 8.190 nan 0.000 0.428 149 R N 1.384 122.093 120.500 0.348 0.000 3.750 149 R HA -0.236 4.105 4.340 0.001 0.000 0.495 149 R C 0.300 176.785 176.300 0.309 0.000 0.241 149 R CA 1.776 58.045 56.100 0.282 0.000 1.551 149 R CB -1.254 29.147 30.300 0.167 0.000 0.956 149 R HN 1.041 nan 8.270 nan 0.000 0.584 150 E N 3.508 123.808 120.200 0.167 0.000 2.299 150 E HA 0.042 4.392 4.350 0.001 0.000 0.272 150 E C 0.638 177.312 176.600 0.124 0.000 1.043 150 E CA 0.279 56.721 56.400 0.070 0.000 0.895 150 E CB 0.108 29.811 29.700 0.006 0.000 1.011 150 E HN 0.547 nan 8.360 nan 0.000 0.432 151 H N 2.164 121.247 119.070 0.022 0.000 2.549 151 H HA 0.296 4.852 4.556 0.001 0.000 0.253 151 H C 0.841 176.168 175.328 -0.001 0.000 1.170 151 H CA -0.071 55.987 56.048 0.018 0.000 0.943 151 H CB 0.428 30.203 29.762 0.021 0.000 1.849 151 H HN 0.810 nan 8.280 nan 0.000 0.603 152 G N 1.544 110.277 108.800 -0.112 0.000 2.194 152 G HA2 -0.286 3.675 3.960 0.001 0.000 0.236 152 G HA3 -0.286 3.675 3.960 0.001 0.000 0.236 152 G C -0.195 174.653 174.900 -0.086 0.000 0.987 152 G CA 0.347 45.406 45.100 -0.067 0.000 0.635 152 G HN 0.743 nan 8.290 nan 0.000 0.520 153 D N -1.321 118.961 120.400 -0.196 0.000 2.654 153 D HA 0.622 5.263 4.640 0.001 0.000 0.255 153 D C 0.832 177.082 176.300 -0.083 0.000 1.101 153 D CA -1.443 52.522 54.000 -0.059 0.000 1.116 153 D CB -0.123 40.754 40.800 0.128 0.000 1.348 153 D HN 0.001 nan 8.370 nan 0.000 0.609 154 F N -0.823 118.997 119.950 -0.217 0.000 2.502 154 F HA 0.143 4.671 4.527 0.001 0.000 0.298 154 F C -0.128 175.280 175.800 -0.654 0.000 1.111 154 F CA 0.395 58.118 58.000 -0.461 0.000 1.445 154 F CB 0.029 38.657 39.000 -0.619 0.000 1.081 154 F HN 0.188 nan 8.300 nan 0.000 0.558 155 Y N 0.999 121.250 120.300 -0.081 0.000 2.712 155 Y HA 0.392 4.942 4.550 0.001 0.000 0.328 155 Y C -2.350 173.483 175.900 -0.112 0.000 0.995 155 Y CA -3.547 54.480 58.100 -0.122 0.000 1.283 155 Y CB -0.118 38.263 38.460 -0.132 0.000 1.092 155 Y HN -0.127 nan 8.280 nan 0.000 0.519 156 P HA 0.009 nan 4.420 nan 0.000 0.269 156 P C -0.315 177.073 177.300 0.147 0.000 1.209 156 P CA -0.007 63.102 63.100 0.015 0.000 0.776 156 P CB 0.640 32.336 31.700 -0.006 0.000 0.876 157 F N 1.635 121.783 119.950 0.331 0.000 2.399 157 F HA 0.121 4.648 4.527 0.001 0.000 0.313 157 F C 1.543 177.421 175.800 0.129 0.000 1.202 157 F CA 0.166 58.287 58.000 0.202 0.000 1.192 157 F CB 0.128 39.197 39.000 0.115 0.000 1.256 157 F HN 0.358 nan 8.300 nan 0.000 0.558 158 D N -0.869 119.735 120.400 0.340 0.000 2.593 158 D HA 0.392 5.033 4.640 0.001 0.000 0.241 158 D C 0.677 177.046 176.300 0.114 0.000 1.257 158 D CA 0.205 54.314 54.000 0.183 0.000 0.828 158 D CB -0.058 40.833 40.800 0.152 0.000 1.049 158 D HN 0.763 nan 8.370 nan 0.000 0.490 159 G N 0.748 109.613 108.800 0.107 0.000 2.725 159 G HA2 -0.187 3.774 3.960 0.001 0.000 0.220 159 G HA3 -0.187 3.774 3.960 0.001 0.000 0.220 159 G C -2.646 172.253 174.900 -0.002 0.000 1.357 159 G CA -0.911 44.218 45.100 0.048 0.000 0.866 159 G HN 0.232 nan 8.290 nan 0.000 0.548 160 P HA 0.421 nan 4.420 nan 0.000 0.265 160 P C 0.952 178.217 177.300 -0.058 0.000 1.193 160 P CA 2.143 65.204 63.100 -0.066 0.000 0.765 160 P CB 0.566 32.233 31.700 -0.055 0.000 0.823 161 G N 2.611 111.355 108.800 -0.095 0.000 2.693 161 G HA2 -0.279 3.681 3.960 0.001 0.000 0.226 161 G HA3 -0.279 3.681 3.960 0.001 0.000 0.226 161 G C 0.165 175.042 174.900 -0.039 0.000 1.354 161 G CA 0.155 45.214 45.100 -0.068 0.000 0.873 161 G HN 0.698 nan 8.290 nan 0.000 0.562 162 N N -2.457 116.237 118.700 -0.010 0.000 1.241 162 N HA -0.291 4.449 4.740 0.001 0.000 0.135 162 N C 0.542 176.064 175.510 0.020 0.000 0.723 162 N CA 1.830 54.891 53.050 0.019 0.000 0.950 162 N CB -0.994 37.517 38.487 0.040 0.000 1.215 162 N HN 1.368 nan 8.380 nan 0.000 0.520 163 V N 2.108 122.058 119.914 0.061 0.000 2.485 163 V HA -0.000 4.120 4.120 0.001 0.000 0.287 163 V C 1.276 177.374 176.094 0.006 0.000 1.022 163 V CA 0.532 62.884 62.300 0.087 0.000 1.067 163 V CB 0.521 32.469 31.823 0.209 0.000 0.967 163 V HN 0.332 nan 8.190 nan 0.000 0.479 164 L N 4.098 125.302 121.223 -0.031 0.000 2.354 164 L HA 0.482 4.823 4.340 0.001 0.000 0.212 164 L C 0.885 177.717 176.870 -0.065 0.000 1.091 164 L CA 0.982 55.772 54.840 -0.084 0.000 0.828 164 L CB -0.044 41.959 42.059 -0.094 0.000 0.973 164 L HN 0.804 nan 8.230 nan 0.000 0.461 165 A N -0.901 121.886 122.820 -0.055 0.000 2.515 165 A HA 0.563 4.884 4.320 0.001 0.000 0.292 165 A C -1.580 176.021 177.584 0.029 0.000 1.065 165 A CA -0.612 51.333 52.037 -0.155 0.000 0.641 165 A CB 0.893 19.662 19.000 -0.385 0.000 1.306 165 A HN 0.327 nan 8.150 nan 0.000 0.441 166 H N -1.151 117.922 119.070 0.005 0.000 3.038 166 H HA 0.837 5.393 4.556 0.001 0.000 0.362 166 H C -0.801 174.299 175.328 -0.381 0.000 1.167 166 H CA -0.513 55.426 56.048 -0.181 0.000 1.197 166 H CB 1.695 31.321 29.762 -0.226 0.000 1.840 166 H HN 1.552 nan 8.280 nan 0.000 0.540 167 A N 2.484 125.149 122.820 -0.258 0.000 2.435 167 A HA 0.576 4.897 4.320 0.001 0.000 0.304 167 A C -1.929 175.388 177.584 -0.446 0.000 1.064 167 A CA -0.773 51.095 52.037 -0.281 0.000 0.727 167 A CB 1.502 20.451 19.000 -0.085 0.000 1.284 167 A HN 0.568 nan 8.150 nan 0.000 0.415 168 Y N 0.852 121.053 120.300 -0.166 0.000 2.387 168 Y HA 0.562 5.113 4.550 0.001 0.000 0.330 168 Y C 1.039 176.844 175.900 -0.159 0.000 1.133 168 Y CA 0.158 58.151 58.100 -0.179 0.000 1.152 168 Y CB 1.532 39.899 38.460 -0.155 0.000 1.215 168 Y HN 0.905 nan 8.280 nan 0.000 0.466 169 A N 3.848 126.629 122.820 -0.065 0.000 2.429 169 A HA 0.316 4.636 4.320 0.001 0.000 0.242 169 A C -2.468 174.955 177.584 -0.269 0.000 1.088 169 A CA -1.327 50.599 52.037 -0.186 0.000 0.784 169 A CB -0.551 18.306 19.000 -0.238 0.000 1.038 169 A HN 0.519 nan 8.150 nan 0.000 0.501 170 P HA 0.355 nan 4.420 nan 0.000 0.266 170 P C 0.456 177.262 177.300 -0.825 0.000 1.186 170 P CA 1.596 64.017 63.100 -1.131 0.000 0.767 170 P CB 0.488 31.372 31.700 -1.361 0.000 0.820 171 G N 2.047 110.274 108.800 -0.956 0.000 2.356 171 G HA2 0.231 4.191 3.960 0.001 0.000 0.300 171 G HA3 0.231 4.191 3.960 0.001 0.000 0.300 171 G C -3.341 171.471 174.900 -0.148 0.000 1.331 171 G CA -0.842 44.014 45.100 -0.407 0.000 0.905 171 G HN 0.359 nan 8.290 nan 0.000 0.587 172 P HA 0.536 nan 4.420 nan 0.000 0.276 172 P C 1.191 178.496 177.300 0.009 0.000 1.261 172 P CA 1.322 64.445 63.100 0.040 0.000 0.800 172 P CB 1.058 32.769 31.700 0.019 0.000 1.066 173 G N 0.865 109.682 108.800 0.029 0.000 2.591 173 G HA2 -0.372 3.589 3.960 0.001 0.000 0.298 173 G HA3 -0.372 3.589 3.960 0.001 0.000 0.298 173 G C 0.986 175.877 174.900 -0.015 0.000 1.195 173 G CA 0.362 45.462 45.100 -0.002 0.000 0.989 173 G HN 0.562 nan 8.290 nan 0.000 0.551 174 I N 2.022 122.531 120.570 -0.101 0.000 2.567 174 I HA -0.023 4.147 4.170 0.001 0.000 0.257 174 I C 1.109 177.083 176.117 -0.238 0.000 1.184 174 I CA 0.804 61.982 61.300 -0.203 0.000 1.451 174 I CB -0.454 37.304 38.000 -0.404 0.000 1.089 174 I HN 0.477 nan 8.210 nan 0.000 0.441 175 N N 0.773 119.376 118.700 -0.161 0.000 2.458 175 N HA 0.228 4.969 4.740 0.001 0.000 0.258 175 N C 0.846 176.401 175.510 0.076 0.000 1.219 175 N CA 1.288 54.291 53.050 -0.078 0.000 0.902 175 N CB 0.647 39.051 38.487 -0.139 0.000 1.076 175 N HN 0.370 nan 8.380 nan 0.000 0.455 176 G N 0.722 109.608 108.800 0.142 0.000 2.225 176 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 176 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 176 G C -0.331 174.737 174.900 0.281 0.000 0.988 176 G CA -0.062 45.248 45.100 0.350 0.000 0.625 176 G HN 0.595 nan 8.290 nan 0.000 0.527 177 D N 0.976 121.507 120.400 0.218 0.000 2.339 177 D HA 0.625 5.266 4.640 0.001 0.000 0.245 177 D C 0.486 176.834 176.300 0.079 0.000 1.115 177 D CA 1.030 55.135 54.000 0.173 0.000 0.917 177 D CB 1.383 42.292 40.800 0.182 0.000 1.192 177 D HN 0.921 nan 8.370 nan 0.000 0.428 178 A N 1.766 124.606 122.820 0.032 0.000 2.353 178 A HA 0.497 4.818 4.320 0.001 0.000 0.299 178 A C -1.140 176.411 177.584 -0.055 0.000 1.089 178 A CA -0.656 51.307 52.037 -0.122 0.000 0.736 178 A CB 0.600 19.534 19.000 -0.109 0.000 1.195 178 A HN 0.665 nan 8.150 nan 0.000 0.447 179 H N 0.875 119.841 119.070 -0.173 0.000 2.495 179 H HA 0.577 5.134 4.556 0.001 0.000 0.348 179 H C -1.511 173.540 175.328 -0.461 0.000 1.113 179 H CA -0.537 55.420 56.048 -0.152 0.000 1.195 179 H CB 1.837 31.631 29.762 0.054 0.000 1.521 179 H HN 0.571 nan 8.280 nan 0.000 0.509 180 F N 1.046 120.837 119.950 -0.266 0.000 2.458 180 F HA 0.095 4.622 4.527 0.001 0.000 0.336 180 F C 0.411 175.956 175.800 -0.425 0.000 1.114 180 F CA -0.966 56.766 58.000 -0.448 0.000 0.987 180 F CB 1.247 39.666 39.000 -0.969 0.000 1.130 180 F HN 0.522 nan 8.300 nan 0.000 0.458 181 D N 2.606 122.660 120.400 -0.577 0.000 2.346 181 D HA -0.038 4.603 4.640 0.001 0.000 0.260 181 D C 0.639 177.004 176.300 0.109 0.000 1.252 181 D CA 0.407 53.928 54.000 -0.798 0.000 0.895 181 D CB 0.549 40.752 40.800 -0.996 0.000 1.097 181 D HN 0.477 nan 8.370 nan 0.000 0.489 182 D N 2.321 122.830 120.400 0.182 0.000 2.363 182 D HA -0.084 4.557 4.640 0.001 0.000 0.226 182 D C 0.605 176.978 176.300 0.123 0.000 1.020 182 D CA 0.232 54.427 54.000 0.326 0.000 0.892 182 D CB 0.323 41.294 40.800 0.284 0.000 0.900 182 D HN 0.401 nan 8.370 nan 0.000 0.531 183 D N 0.269 120.680 120.400 0.018 0.000 2.363 183 D HA -0.036 4.605 4.640 0.001 0.000 0.220 183 D C 0.307 176.531 176.300 -0.126 0.000 0.994 183 D CA 0.469 54.451 54.000 -0.030 0.000 0.890 183 D CB 0.373 41.164 40.800 -0.014 0.000 0.906 183 D HN 0.253 nan 8.370 nan 0.000 0.530 184 E N 0.368 120.428 120.200 -0.233 0.000 2.318 184 E HA 0.183 4.534 4.350 0.001 0.000 0.265 184 E C 0.001 176.266 176.600 -0.559 0.000 1.069 184 E CA -0.496 55.597 56.400 -0.511 0.000 0.893 184 E CB 0.857 29.964 29.700 -0.988 0.000 1.076 184 E HN -0.102 nan 8.360 nan 0.000 0.414 185 Q N 1.580 121.069 119.800 -0.519 0.000 2.421 185 Q HA 0.175 4.515 4.340 0.001 0.000 0.242 185 Q C -1.592 174.161 176.000 -0.411 0.000 1.024 185 Q CA -0.235 55.369 55.803 -0.332 0.000 0.891 185 Q CB 0.109 28.735 28.738 -0.186 0.000 1.222 185 Q HN 0.350 nan 8.270 nan 0.000 0.483 186 W N 3.179 124.449 121.300 -0.050 0.000 2.266 186 W HA 0.361 5.021 4.660 0.001 0.000 0.317 186 W C 0.602 177.096 176.519 -0.041 0.000 1.310 186 W CA -0.262 57.056 57.345 -0.045 0.000 1.207 186 W CB 0.936 30.370 29.460 -0.043 0.000 1.199 186 W HN 0.582 nan 8.180 nan 0.000 0.544 187 T N -0.973 113.698 114.554 0.195 0.000 2.907 187 T HA 0.449 4.800 4.350 0.001 0.000 0.290 187 T C 0.373 175.153 174.700 0.133 0.000 1.066 187 T CA -1.121 61.049 62.100 0.117 0.000 1.012 187 T CB 2.005 70.912 68.868 0.065 0.000 1.184 187 T HN 0.574 nan 8.240 nan 0.000 0.522 188 K N -0.535 119.916 120.400 0.085 0.000 2.358 188 K HA 0.285 4.606 4.320 0.001 0.000 0.200 188 K C -0.316 176.321 176.600 0.063 0.000 1.030 188 K CA -0.313 56.018 56.287 0.073 0.000 1.097 188 K CB 0.064 32.586 32.500 0.037 0.000 0.862 188 K HN 0.671 nan 8.250 nan 0.000 0.534 189 D N 0.237 120.676 120.400 0.065 0.000 2.666 189 D HA 0.010 4.651 4.640 0.001 0.000 0.252 189 D C 1.035 177.381 176.300 0.077 0.000 1.143 189 D CA -0.251 53.784 54.000 0.057 0.000 1.096 189 D CB 0.315 41.137 40.800 0.037 0.000 1.260 189 D HN -0.048 nan 8.370 nan 0.000 0.633 190 T N -3.483 111.110 114.554 0.064 0.000 2.995 190 T HA 0.042 4.392 4.350 0.001 0.000 0.269 190 T C 1.207 175.950 174.700 0.073 0.000 1.091 190 T CA 1.061 63.203 62.100 0.070 0.000 1.128 190 T CB -1.083 67.817 68.868 0.053 0.000 0.891 190 T HN 0.654 nan 8.240 nan 0.000 0.492 191 T N -1.176 113.412 114.554 0.057 0.000 2.788 191 T HA 0.557 4.907 4.350 0.001 0.000 0.280 191 T C 1.331 176.059 174.700 0.046 0.000 0.984 191 T CA -0.087 62.040 62.100 0.046 0.000 0.972 191 T CB 0.605 69.487 68.868 0.025 0.000 1.039 191 T HN 0.882 nan 8.240 nan 0.000 0.530 192 G N 0.925 109.737 108.800 0.019 0.000 2.594 192 G HA2 -0.203 3.757 3.960 0.001 0.000 0.297 192 G HA3 -0.203 3.757 3.960 0.001 0.000 0.297 192 G C -0.071 174.812 174.900 -0.027 0.000 1.273 192 G CA 0.224 45.304 45.100 -0.032 0.000 0.974 192 G HN 1.332 nan 8.290 nan 0.000 0.552 193 T N 1.825 116.278 114.554 -0.169 0.000 2.821 193 T HA 0.424 4.775 4.350 0.001 0.000 0.307 193 T C 0.312 174.995 174.700 -0.028 0.000 1.034 193 T CA -0.392 61.523 62.100 -0.309 0.000 0.953 193 T CB 0.962 69.332 68.868 -0.831 0.000 0.968 193 T HN 0.694 nan 8.240 nan 0.000 0.462 194 N N 3.469 122.267 118.700 0.164 0.000 2.438 194 N HA -0.002 4.739 4.740 0.001 0.000 0.267 194 N C 0.996 176.709 175.510 0.339 0.000 1.222 194 N CA -0.326 52.878 53.050 0.256 0.000 0.930 194 N CB 0.766 39.407 38.487 0.256 0.000 1.083 194 N HN 0.407 nan 8.380 nan 0.000 0.476 195 L N 6.742 128.183 121.223 0.364 0.000 2.017 195 L HA -0.099 4.242 4.340 0.001 0.000 0.208 195 L C 1.904 178.814 176.870 0.066 0.000 1.073 195 L CA 1.700 56.657 54.840 0.194 0.000 0.745 195 L CB -1.099 40.979 42.059 0.032 0.000 0.894 195 L HN 0.668 nan 8.230 nan 0.000 0.432 196 F N -0.237 119.701 119.950 -0.021 0.000 2.095 196 F HA -0.246 4.281 4.527 0.001 0.000 0.298 196 F C 2.047 177.795 175.800 -0.088 0.000 1.104 196 F CA 1.963 59.915 58.000 -0.080 0.000 1.232 196 F CB -0.597 38.339 39.000 -0.106 0.000 0.987 196 F HN 0.081 nan 8.300 nan 0.000 0.475 197 L N -0.359 120.627 121.223 -0.395 0.000 2.012 197 L HA -0.239 4.102 4.340 0.001 0.000 0.210 197 L C 2.423 179.191 176.870 -0.169 0.000 1.073 197 L CA 1.409 55.963 54.840 -0.477 0.000 0.748 197 L CB -1.028 40.968 42.059 -0.105 0.000 0.891 197 L HN 0.063 nan 8.230 nan 0.000 0.431 198 V N -0.031 119.922 119.914 0.066 0.000 2.358 198 V HA -0.249 3.872 4.120 0.001 0.000 0.246 198 V C 2.746 178.968 176.094 0.212 0.000 1.047 198 V CA 1.673 64.080 62.300 0.180 0.000 1.035 198 V CB -0.940 31.079 31.823 0.327 0.000 0.658 198 V HN 0.470 nan 8.190 nan 0.000 0.452 199 A N 0.211 123.124 122.820 0.154 0.000 1.902 199 A HA -0.128 4.192 4.320 0.001 0.000 0.217 199 A C 2.442 180.082 177.584 0.093 0.000 1.181 199 A CA 2.121 54.277 52.037 0.198 0.000 0.623 199 A CB -0.785 18.204 19.000 -0.018 0.000 0.818 199 A HN 0.566 nan 8.150 nan 0.000 0.443 200 A N -0.972 121.790 122.820 -0.097 0.000 1.902 200 A HA -0.189 4.132 4.320 0.001 0.000 0.217 200 A C 2.011 179.763 177.584 0.281 0.000 1.181 200 A CA 2.083 54.110 52.037 -0.017 0.000 0.623 200 A CB -0.911 17.809 19.000 -0.466 0.000 0.818 200 A HN 0.813 nan 8.150 nan 0.000 0.443 201 H N -0.427 118.697 119.070 0.090 0.000 2.293 201 H HA -0.106 4.451 4.556 0.001 0.000 0.300 201 H C 2.023 177.377 175.328 0.043 0.000 1.082 201 H CA 1.810 57.931 56.048 0.120 0.000 1.308 201 H CB 0.084 29.912 29.762 0.109 0.000 1.375 201 H HN 0.365 nan 8.280 nan 0.000 0.495 202 E N 0.579 120.939 120.200 0.266 0.000 2.085 202 E HA -0.152 4.199 4.350 0.001 0.000 0.194 202 E C 2.374 178.999 176.600 0.042 0.000 0.994 202 E CA 0.753 57.244 56.400 0.152 0.000 0.801 202 E CB -0.164 29.516 29.700 -0.034 0.000 0.743 202 E HN 0.564 nan 8.360 nan 0.000 0.453 203 I N 0.738 121.337 120.570 0.047 0.000 2.361 203 I HA -0.141 4.030 4.170 0.001 0.000 0.251 203 I C 2.369 178.316 176.117 -0.283 0.000 1.133 203 I CA 1.261 62.526 61.300 -0.058 0.000 1.413 203 I CB -1.686 36.307 38.000 -0.011 0.000 1.073 203 I HN 0.073 nan 8.210 nan 0.000 0.424 204 G N 0.291 108.898 108.800 -0.321 0.000 2.440 204 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 204 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 204 G C 1.570 176.192 174.900 -0.464 0.000 1.154 204 G CA 0.648 45.345 45.100 -0.671 0.000 0.767 204 G HN 0.375 nan 8.290 nan 0.000 0.552 205 H N 0.705 119.616 119.070 -0.266 0.000 2.357 205 H HA 0.030 4.586 4.556 0.001 0.000 0.301 205 H C 3.003 178.214 175.328 -0.196 0.000 1.082 205 H CA 1.321 57.215 56.048 -0.257 0.000 1.342 205 H CB -0.416 29.221 29.762 -0.208 0.000 1.389 205 H HN 0.278 nan 8.280 nan 0.000 0.511 206 S N 0.497 116.207 115.700 0.016 0.000 2.419 206 S HA -0.053 4.418 4.470 0.001 0.000 0.233 206 S C 2.191 176.924 174.600 0.221 0.000 1.016 206 S CA 0.574 58.840 58.200 0.111 0.000 0.974 206 S CB -0.100 63.185 63.200 0.142 0.000 0.786 206 S HN 0.292 nan 8.310 nan 0.000 0.492 207 L N -0.030 121.231 121.223 0.065 0.000 2.558 207 L HA 0.237 4.578 4.340 0.001 0.000 0.225 207 L C 1.682 178.597 176.870 0.074 0.000 1.128 207 L CA 0.508 55.452 54.840 0.173 0.000 0.868 207 L CB -0.159 41.854 42.059 -0.076 0.000 1.006 207 L HN 0.506 nan 8.230 nan 0.000 0.454 208 G N 0.008 108.731 108.800 -0.128 0.000 2.175 208 G HA2 -0.185 3.775 3.960 0.001 0.000 0.182 208 G HA3 -0.185 3.775 3.960 0.001 0.000 0.182 208 G C 0.092 174.768 174.900 -0.374 0.000 1.003 208 G CA -0.582 44.359 45.100 -0.264 0.000 0.666 208 G HN 0.114 nan 8.290 nan 0.000 0.506 209 L N 0.453 121.489 121.223 -0.312 0.000 2.395 209 L HA 0.689 5.030 4.340 0.001 0.000 0.269 209 L C 0.742 177.442 176.870 -0.285 0.000 1.133 209 L CA -0.692 53.981 54.840 -0.278 0.000 0.812 209 L CB 0.475 42.385 42.059 -0.248 0.000 1.125 209 L HN 0.020 nan 8.230 nan 0.000 0.452 210 F N -0.515 119.410 119.950 -0.042 0.000 2.525 210 F HA 0.382 4.910 4.527 0.001 0.000 0.346 210 F C 0.717 176.507 175.800 -0.017 0.000 1.072 210 F CA -0.610 57.361 58.000 -0.048 0.000 1.033 210 F CB 0.584 39.563 39.000 -0.035 0.000 1.324 210 F HN 0.356 nan 8.300 nan 0.000 0.491 211 H N -1.004 118.275 119.070 0.349 0.000 2.671 211 H HA 0.340 4.897 4.556 0.001 0.000 0.372 211 H C -0.307 175.124 175.328 0.172 0.000 1.227 211 H CA -0.154 56.021 56.048 0.212 0.000 1.426 211 H CB 1.031 30.902 29.762 0.183 0.000 1.480 211 H HN 0.402 nan 8.280 nan 0.000 0.611 212 S N 0.060 115.959 115.700 0.331 0.000 2.621 212 S HA 0.494 4.964 4.470 0.001 0.000 0.302 212 S C 0.728 175.497 174.600 0.281 0.000 1.093 212 S CA -0.252 58.102 58.200 0.258 0.000 1.017 212 S CB 1.354 64.699 63.200 0.243 0.000 1.077 212 S HN 0.736 nan 8.310 nan 0.000 0.517 213 A N 2.860 125.816 122.820 0.226 0.000 2.178 213 A HA 0.230 4.551 4.320 0.001 0.000 0.211 213 A C 0.870 178.603 177.584 0.249 0.000 1.157 213 A CA 0.052 52.233 52.037 0.239 0.000 0.780 213 A CB -0.526 18.561 19.000 0.144 0.000 0.828 213 A HN 0.728 nan 8.150 nan 0.000 0.476 214 N N 1.277 120.094 118.700 0.196 0.000 2.420 214 N HA 0.033 4.774 4.740 0.001 0.000 0.262 214 N C 1.316 176.806 175.510 -0.034 0.000 1.144 214 N CA 0.900 53.997 53.050 0.078 0.000 0.952 214 N CB 1.004 39.533 38.487 0.069 0.000 1.081 214 N HN 0.325 nan 8.380 nan 0.000 0.480 215 T N 0.770 115.147 114.554 -0.295 0.000 2.897 215 T HA -0.104 4.246 4.350 0.001 0.000 0.271 215 T C 0.845 175.278 174.700 -0.444 0.000 1.084 215 T CA 1.229 62.853 62.100 -0.793 0.000 1.123 215 T CB -0.053 68.454 68.868 -0.601 0.000 0.865 215 T HN 0.619 nan 8.240 nan 0.000 0.496 216 E N 0.862 120.962 120.200 -0.168 0.000 2.481 216 E HA 0.446 4.797 4.350 0.001 0.000 0.198 216 E C 0.823 177.459 176.600 0.060 0.000 1.027 216 E CA -0.225 56.155 56.400 -0.034 0.000 0.900 216 E CB 0.351 30.024 29.700 -0.044 0.000 0.993 216 E HN 0.656 nan 8.360 nan 0.000 0.482 217 A N 1.204 124.079 122.820 0.093 0.000 2.407 217 A HA 0.101 4.421 4.320 0.001 0.000 0.248 217 A C 1.004 178.733 177.584 0.243 0.000 1.082 217 A CA -0.303 51.824 52.037 0.150 0.000 0.785 217 A CB 0.440 19.547 19.000 0.179 0.000 1.020 217 A HN 0.229 nan 8.150 nan 0.000 0.489 218 L N 1.835 123.199 121.223 0.235 0.000 2.083 218 L HA -0.085 4.256 4.340 0.001 0.000 0.209 218 L C 1.631 178.739 176.870 0.397 0.000 1.083 218 L CA 1.873 56.910 54.840 0.328 0.000 0.752 218 L CB -0.395 41.848 42.059 0.306 0.000 0.899 218 L HN 0.653 nan 8.230 nan 0.000 0.433 219 M N -0.650 119.135 119.600 0.308 0.000 2.654 219 M HA 0.045 4.526 4.480 0.001 0.000 0.217 219 M C -0.213 176.337 176.300 0.416 0.000 1.183 219 M CA -0.264 55.190 55.300 0.256 0.000 0.991 219 M CB -1.804 30.879 32.600 0.139 0.000 1.749 219 M HN 0.170 nan 8.290 nan 0.000 0.475 220 Y N 2.008 122.471 120.300 0.273 0.000 2.397 220 Y HA 0.158 4.708 4.550 0.001 0.000 0.335 220 Y C -1.476 174.435 175.900 0.019 0.000 1.213 220 Y CA -1.502 56.687 58.100 0.149 0.000 1.391 220 Y CB 0.603 39.147 38.460 0.140 0.000 1.293 220 Y HN 0.075 nan 8.280 nan 0.000 0.557 221 P HA -0.086 nan 4.420 nan 0.000 0.218 221 P C -0.757 176.290 177.300 -0.422 0.000 1.149 221 P CA 1.470 64.038 63.100 -0.887 0.000 0.817 221 P CB 0.197 31.444 31.700 -0.754 0.000 0.785 222 L N -1.667 119.381 121.223 -0.292 0.000 2.307 222 L HA 0.360 4.700 4.340 0.001 0.000 0.284 222 L C 0.084 177.079 176.870 0.208 0.000 1.023 222 L CA -1.414 53.443 54.840 0.027 0.000 0.810 222 L CB 0.672 42.798 42.059 0.112 0.000 1.231 222 L HN -0.095 nan 8.230 nan 0.000 0.423 223 Y N 4.247 124.570 120.300 0.038 0.000 2.336 223 Y HA 0.280 4.831 4.550 0.001 0.000 0.331 223 Y C -0.046 175.929 175.900 0.125 0.000 1.211 223 Y CA -0.166 57.949 58.100 0.025 0.000 1.346 223 Y CB 0.428 38.865 38.460 -0.038 0.000 1.271 223 Y HN 0.571 nan 8.280 nan 0.000 0.538 224 H N 2.001 120.554 119.070 -0.861 0.000 3.029 224 H HA 0.442 4.999 4.556 0.001 0.000 0.358 224 H C -1.462 173.370 175.328 -0.826 0.000 1.129 224 H CA -1.020 54.660 56.048 -0.613 0.000 1.230 224 H CB 0.907 30.529 29.762 -0.234 0.000 1.827 224 H HN 0.604 nan 8.280 nan 0.000 0.530 225 S N 2.159 117.599 115.700 -0.433 0.000 2.617 225 S HA 0.377 4.847 4.470 0.001 0.000 0.269 225 S C 0.604 175.176 174.600 -0.047 0.000 1.292 225 S CA -0.796 57.261 58.200 -0.239 0.000 1.010 225 S CB 0.717 63.910 63.200 -0.011 0.000 0.944 225 S HN 0.361 nan 8.310 nan 0.000 0.536 226 L N 1.431 122.647 121.223 -0.013 0.000 2.344 226 L HA 0.356 4.696 4.340 0.001 0.000 0.272 226 L C 1.777 178.682 176.870 0.057 0.000 1.035 226 L CA -0.594 54.282 54.840 0.061 0.000 0.807 226 L CB 1.304 43.412 42.059 0.081 0.000 1.237 226 L HN 0.858 nan 8.230 nan 0.000 0.442 227 T N -3.309 111.280 114.554 0.058 0.000 2.942 227 T HA -0.052 4.299 4.350 0.001 0.000 0.265 227 T C 0.272 174.998 174.700 0.044 0.000 1.062 227 T CA 0.569 62.694 62.100 0.043 0.000 1.139 227 T CB -0.025 68.863 68.868 0.033 0.000 0.883 227 T HN 0.522 nan 8.240 nan 0.000 0.468 228 D N -0.443 119.990 120.400 0.055 0.000 2.736 228 D HA 0.349 4.989 4.640 0.001 0.000 0.243 228 D C 0.758 177.106 176.300 0.079 0.000 1.304 228 D CA -0.641 53.392 54.000 0.054 0.000 0.934 228 D CB 1.132 41.958 40.800 0.043 0.000 1.382 228 D HN 0.033 nan 8.370 nan 0.000 0.571 229 L N 2.051 123.322 121.223 0.080 0.000 2.127 229 L HA -0.138 4.202 4.340 0.001 0.000 0.211 229 L C 2.148 179.101 176.870 0.138 0.000 1.089 229 L CA 1.766 56.674 54.840 0.112 0.000 0.757 229 L CB -0.494 41.610 42.059 0.076 0.000 0.899 229 L HN 0.585 nan 8.230 nan 0.000 0.434 230 T N -3.837 110.769 114.554 0.087 0.000 3.113 230 T HA -0.072 4.279 4.350 0.001 0.000 0.263 230 T C 1.716 176.470 174.700 0.090 0.000 1.143 230 T CA 0.295 62.442 62.100 0.078 0.000 1.090 230 T CB -0.180 68.710 68.868 0.037 0.000 0.922 230 T HN 0.141 nan 8.240 nan 0.000 0.521 231 R N 0.198 120.762 120.500 0.107 0.000 2.310 231 R HA 0.352 4.692 4.340 0.001 0.000 0.202 231 R C 0.060 176.426 176.300 0.111 0.000 0.933 231 R CA -0.545 55.605 56.100 0.083 0.000 1.054 231 R CB -0.779 29.562 30.300 0.069 0.000 0.985 231 R HN 0.541 nan 8.270 nan 0.000 0.489 232 F N 2.464 122.442 119.950 0.048 0.000 2.399 232 F HA 0.281 4.809 4.527 0.001 0.000 0.342 232 F C 0.297 176.122 175.800 0.041 0.000 1.106 232 F CA -0.605 57.431 58.000 0.060 0.000 1.196 232 F CB 0.560 39.636 39.000 0.127 0.000 1.163 232 F HN -0.003 nan 8.300 nan 0.000 0.547 233 R N 5.231 124.990 120.500 -1.235 0.000 2.664 233 R HA 0.459 4.800 4.340 0.001 0.000 0.260 233 R C -2.241 173.477 176.300 -0.970 0.000 1.062 233 R CA -1.097 54.440 56.100 -0.938 0.000 0.902 233 R CB 0.625 30.698 30.300 -0.378 0.000 1.258 233 R HN 0.693 nan 8.270 nan 0.000 0.465 234 L N 2.543 123.378 121.223 -0.646 0.000 2.426 234 L HA 0.247 4.588 4.340 0.001 0.000 0.271 234 L C 0.751 177.492 176.870 -0.215 0.000 1.169 234 L CA -0.261 54.354 54.840 -0.374 0.000 0.836 234 L CB 1.190 43.086 42.059 -0.271 0.000 1.112 234 L HN 0.934 nan 8.230 nan 0.000 0.465 235 S N 1.369 117.001 115.700 -0.114 0.000 2.645 235 S HA 0.065 4.535 4.470 0.001 0.000 0.266 235 S C 0.583 175.173 174.600 -0.016 0.000 1.258 235 S CA -0.606 57.562 58.200 -0.053 0.000 0.990 235 S CB 1.471 64.668 63.200 -0.005 0.000 0.967 235 S HN 0.623 nan 8.310 nan 0.000 0.556 236 Q N 0.468 120.267 119.800 -0.003 0.000 2.226 236 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 236 Q C 1.266 177.294 176.000 0.047 0.000 0.975 236 Q CA 1.948 57.762 55.803 0.017 0.000 0.866 236 Q CB -0.543 28.203 28.738 0.014 0.000 0.915 236 Q HN 0.795 nan 8.270 nan 0.000 0.440 237 D N 0.147 120.581 120.400 0.057 0.000 2.117 237 D HA -0.149 4.492 4.640 0.001 0.000 0.197 237 D C 1.154 177.525 176.300 0.117 0.000 0.987 237 D CA 1.283 55.334 54.000 0.084 0.000 0.829 237 D CB -0.062 40.794 40.800 0.094 0.000 0.961 237 D HN 0.383 nan 8.370 nan 0.000 0.460 238 D N 0.655 121.131 120.400 0.127 0.000 2.097 238 D HA -0.087 4.554 4.640 0.001 0.000 0.195 238 D C 2.399 178.841 176.300 0.238 0.000 0.989 238 D CA 0.459 54.582 54.000 0.204 0.000 0.827 238 D CB -0.143 40.753 40.800 0.160 0.000 0.966 238 D HN 0.288 nan 8.370 nan 0.000 0.456 239 I N 1.371 122.029 120.570 0.147 0.000 2.179 239 I HA -0.257 3.913 4.170 0.001 0.000 0.242 239 I C 2.046 178.250 176.117 0.145 0.000 1.088 239 I CA 0.825 62.214 61.300 0.148 0.000 1.357 239 I CB -0.300 37.745 38.000 0.076 0.000 1.051 239 I HN -0.090 nan 8.210 nan 0.000 0.409 240 N N 1.292 120.056 118.700 0.108 0.000 2.104 240 N HA -0.136 4.605 4.740 0.001 0.000 0.190 240 N C 1.888 177.457 175.510 0.098 0.000 1.024 240 N CA 1.655 54.758 53.050 0.089 0.000 0.853 240 N CB -0.846 37.683 38.487 0.069 0.000 1.008 240 N HN 0.442 nan 8.380 nan 0.000 0.424 241 G N 0.897 109.767 108.800 0.117 0.000 2.421 241 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 241 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 241 G C 1.575 176.533 174.900 0.098 0.000 1.171 241 G CA 0.446 45.609 45.100 0.104 0.000 0.775 241 G HN 0.271 nan 8.290 nan 0.000 0.543 242 I N 0.468 121.140 120.570 0.170 0.000 2.439 242 I HA -0.032 4.139 4.170 0.001 0.000 0.251 242 I C 2.751 178.994 176.117 0.210 0.000 1.139 242 I CA 1.056 62.476 61.300 0.200 0.000 1.438 242 I CB -0.153 38.042 38.000 0.325 0.000 1.085 242 I HN 0.224 nan 8.210 nan 0.000 0.427 243 Q N -0.481 119.422 119.800 0.172 0.000 2.230 243 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 243 Q C 2.288 178.330 176.000 0.070 0.000 0.963 243 Q CA 1.562 57.447 55.803 0.137 0.000 0.866 243 Q CB -0.175 28.632 28.738 0.115 0.000 0.931 243 Q HN 0.666 nan 8.270 nan 0.000 0.452 244 S N 0.279 116.002 115.700 0.039 0.000 2.423 244 S HA -0.067 4.403 4.470 0.001 0.000 0.231 244 S C 1.873 176.425 174.600 -0.079 0.000 1.014 244 S CA 0.622 58.819 58.200 -0.005 0.000 0.965 244 S CB -0.230 62.972 63.200 0.004 0.000 0.785 244 S HN 0.262 nan 8.310 nan 0.000 0.495 245 L N -1.357 119.775 121.223 -0.152 0.000 2.127 245 L HA 0.120 4.461 4.340 0.001 0.000 0.203 245 L C 2.125 178.615 176.870 -0.634 0.000 1.080 245 L CA 1.099 55.675 54.840 -0.439 0.000 0.768 245 L CB -0.273 41.411 42.059 -0.625 0.000 0.924 245 L HN 0.299 nan 8.230 nan 0.000 0.444 246 Y N -0.972 119.347 120.300 0.031 0.000 2.837 246 Y HA 0.534 5.085 4.550 0.001 0.000 0.212 246 Y C 1.097 177.017 175.900 0.032 0.000 0.997 246 Y CA 0.213 58.333 58.100 0.033 0.000 1.530 246 Y CB -0.386 38.097 38.460 0.037 0.000 1.272 246 Y HN -0.023 nan 8.280 nan 0.000 0.480 247 G N 0.000 108.923 108.800 0.205 0.000 5.446 247 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 247 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 247 G CA 0.000 45.172 45.100 0.120 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925