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 3hf6_1_A DATA FIRST_RESID 104 DATA SEQUENCE SVPWFPKKIS DLDHCXXXXX XXXXXLDADH PGFKDNVYRK RRKYFADLAM DATA SEQUENCE NYKHGDPIPK VEFTEEEIKT WGTVFRELNK LYPTHACREY LKNLPLLSKY DATA SEQUENCE CGYREDNIPQ LEDVSNFLKE RTGFSIRPVA GYLSPRDFLS GLAFRVFHCT DATA SEQUENCE QYVRHSSDPF YTPEPDTCHE LLGHVPLLAE PSFAQFSQEI GLASLGASEE DATA SEQUENCE AVQKLATCYF FTVEFGLCKQ DGQLRVFGAG LLSSISELKH ALSGHAKVKP DATA SEQUENCE FDPKITCKQE CLITTFQDVY FVSESFEDAK EKMREFTKTI 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.634 174.600 0.057 0.000 1.055 104 S CA 0.000 58.227 58.200 0.045 0.000 1.107 104 S CB 0.000 63.229 63.200 0.048 0.000 0.593 105 V N 2.950 122.912 119.914 0.080 0.000 2.439 105 V HA 0.568 4.745 4.120 0.096 0.000 0.282 105 V C -1.742 174.440 176.094 0.147 0.000 1.039 105 V CA -1.265 61.101 62.300 0.110 0.000 0.913 105 V CB 0.785 32.700 31.823 0.154 0.000 0.983 105 V HN 0.908 nan 8.190 nan 0.000 0.460 106 P HA 0.007 nan 4.420 nan 0.000 0.270 106 P C -0.486 176.980 177.300 0.277 0.000 1.223 106 P CA -0.529 62.688 63.100 0.196 0.000 0.785 106 P CB 0.562 32.363 31.700 0.169 0.000 0.923 107 W N 3.855 125.219 121.300 0.106 0.000 2.257 107 W HA 0.260 4.974 4.660 0.090 0.000 0.337 107 W C -0.754 175.875 176.519 0.184 0.000 1.321 107 W CA 0.275 57.658 57.345 0.064 0.000 1.267 107 W CB -0.134 29.334 29.460 0.014 0.000 1.187 107 W HN 0.326 nan 8.180 nan 0.000 0.565 108 F N 5.632 124.957 119.950 -1.042 0.000 2.613 108 F HA 0.686 5.266 4.527 0.089 0.000 0.310 108 F C -2.547 172.395 175.800 -1.431 0.000 1.085 108 F CA -3.537 53.786 58.000 -1.128 0.000 0.945 108 F CB 0.558 39.291 39.000 -0.446 0.000 1.298 108 F HN 0.121 nan 8.300 nan 0.000 0.455 109 P HA 0.166 nan 4.420 nan 0.000 0.268 109 P C -0.758 176.564 177.300 0.038 0.000 1.204 109 P CA -0.159 62.702 63.100 -0.399 0.000 0.768 109 P CB 1.660 33.297 31.700 -0.104 0.000 0.842 110 K N 1.586 121.961 120.400 -0.041 0.000 2.391 110 K HA 0.092 4.470 4.320 0.096 0.000 0.197 110 K C 0.821 177.555 176.600 0.223 0.000 1.087 110 K CA 0.414 56.780 56.287 0.131 0.000 1.012 110 K CB 0.511 32.966 32.500 -0.075 0.000 0.925 110 K HN 0.552 nan 8.250 nan 0.000 0.547 111 K N -0.295 120.070 120.400 -0.057 0.000 2.444 111 K HA 0.305 4.683 4.320 0.096 0.000 0.252 111 K C 0.649 176.754 176.600 -0.825 0.000 0.993 111 K CA -0.646 55.509 56.287 -0.221 0.000 0.847 111 K CB 1.568 34.001 32.500 -0.112 0.000 1.340 111 K HN -0.189 nan 8.250 nan 0.000 0.446 112 I N 1.434 121.519 120.570 -0.807 0.000 2.264 112 I HA -0.319 3.908 4.170 0.096 0.000 0.248 112 I C 2.019 177.645 176.117 -0.817 0.000 1.111 112 I CA 2.216 62.936 61.300 -0.967 0.000 1.382 112 I CB 0.036 37.666 38.000 -0.616 0.000 1.060 112 I HN 0.893 nan 8.210 nan 0.000 0.418 113 S N -0.422 114.888 115.700 -0.650 0.000 2.447 113 S HA -0.170 4.358 4.470 0.096 0.000 0.233 113 S C 1.524 175.958 174.600 -0.276 0.000 1.006 113 S CA 1.094 59.049 58.200 -0.408 0.000 0.957 113 S CB -0.490 62.609 63.200 -0.169 0.000 0.773 113 S HN 0.452 nan 8.310 nan 0.000 0.507 114 D N 1.795 122.060 120.400 -0.226 0.000 2.309 114 D HA 0.052 4.749 4.640 0.096 0.000 0.212 114 D C 1.616 177.948 176.300 0.053 0.000 0.968 114 D CA 0.483 54.502 54.000 0.032 0.000 0.882 114 D CB -0.339 40.520 40.800 0.097 0.000 0.918 114 D HN 0.432 nan 8.370 nan 0.000 0.503 115 L N 0.515 121.665 121.223 -0.121 0.000 2.275 115 L HA -0.139 4.259 4.340 0.096 0.000 0.215 115 L C 1.638 178.524 176.870 0.028 0.000 1.119 115 L CA 0.650 55.500 54.840 0.017 0.000 0.790 115 L CB -0.175 41.862 42.059 -0.038 0.000 0.919 115 L HN -0.120 nan 8.230 nan 0.000 0.443 116 D N -0.697 119.611 120.400 -0.153 0.000 2.221 116 D HA -0.170 4.527 4.640 0.096 0.000 0.204 116 D C 1.775 177.942 176.300 -0.223 0.000 0.982 116 D CA 1.208 55.068 54.000 -0.234 0.000 0.857 116 D CB -0.076 40.454 40.800 -0.450 0.000 0.934 116 D HN 0.409 nan 8.370 nan 0.000 0.475 117 H N -0.962 118.137 119.070 0.049 0.000 2.551 117 H HA 0.183 4.802 4.556 0.105 0.000 0.271 117 H C 1.006 176.246 175.328 -0.147 0.000 0.984 117 H CA -0.401 55.599 56.048 -0.079 0.000 1.164 117 H CB -0.543 29.120 29.762 -0.164 0.000 1.437 117 H HN 0.105 nan 8.280 nan 0.000 0.550 130 D N 1.961 122.401 120.400 0.066 0.000 2.488 130 D HA 0.208 4.905 4.640 0.096 0.000 0.238 130 D C 1.037 177.187 176.300 -0.250 0.000 1.138 130 D CA 0.888 54.860 54.000 -0.047 0.000 0.873 130 D CB 1.798 42.602 40.800 0.007 0.000 1.183 130 D HN 0.599 nan 8.370 nan 0.000 0.458 131 A N 3.777 126.235 122.820 -0.604 0.000 2.121 131 A HA -0.123 4.255 4.320 0.096 0.000 0.218 131 A C 1.453 178.673 177.584 -0.606 0.000 1.154 131 A CA 1.054 52.306 52.037 -1.308 0.000 0.679 131 A CB -0.074 18.346 19.000 -0.967 0.000 0.795 131 A HN 0.723 nan 8.150 nan 0.000 0.458 132 D N -1.453 118.792 120.400 -0.259 0.000 2.349 132 D HA 0.009 4.707 4.640 0.096 0.000 0.214 132 D C 0.110 176.392 176.300 -0.030 0.000 1.063 132 D CA -0.092 53.841 54.000 -0.111 0.000 0.847 132 D CB -0.145 40.601 40.800 -0.090 0.000 0.933 132 D HN 0.520 nan 8.370 nan 0.000 0.513 133 H N 2.046 121.080 119.070 -0.059 0.000 2.928 133 H HA 0.005 4.618 4.556 0.096 0.000 0.338 133 H C -1.497 173.785 175.328 -0.077 0.000 1.047 133 H CA -0.851 55.185 56.048 -0.021 0.000 1.435 133 H CB 1.759 31.556 29.762 0.059 0.000 1.428 133 H HN -0.171 nan 8.280 nan 0.000 0.590 134 P HA -0.097 nan 4.420 nan 0.000 0.218 134 P C 1.115 178.052 177.300 -0.605 0.000 1.146 134 P CA 1.678 64.526 63.100 -0.421 0.000 0.813 134 P CB 0.047 31.430 31.700 -0.529 0.000 0.778 135 G N -2.527 106.064 108.800 -0.349 0.000 3.042 135 G HA2 -0.111 3.906 3.960 0.096 0.000 0.212 135 G HA3 -0.111 3.906 3.960 0.096 0.000 0.212 135 G C 1.102 176.051 174.900 0.081 0.000 1.166 135 G CA -0.315 44.506 45.100 -0.466 0.000 0.767 135 G HN 0.159 nan 8.290 nan 0.000 0.546 136 F N 1.321 121.298 119.950 0.044 0.000 2.102 136 F HA 0.030 4.614 4.527 0.095 0.000 0.298 136 F C 2.276 178.110 175.800 0.057 0.000 1.105 136 F CA 1.176 59.220 58.000 0.073 0.000 1.239 136 F CB 0.361 39.397 39.000 0.060 0.000 0.991 136 F HN -0.015 nan 8.300 nan 0.000 0.474 137 K N 0.636 121.134 120.400 0.163 0.000 2.525 137 K HA -0.055 4.323 4.320 0.096 0.000 0.192 137 K C -0.343 176.277 176.600 0.035 0.000 1.029 137 K CA 0.248 56.583 56.287 0.080 0.000 1.029 137 K CB -0.648 31.915 32.500 0.105 0.000 0.814 137 K HN 0.177 nan 8.250 nan 0.000 0.503 138 D N -0.334 120.095 120.400 0.049 0.000 2.373 138 D HA 0.076 4.774 4.640 0.096 0.000 0.227 138 D C 0.062 176.406 176.300 0.073 0.000 1.091 138 D CA -0.108 53.950 54.000 0.098 0.000 0.840 138 D CB 0.788 41.710 40.800 0.202 0.000 1.060 138 D HN -0.071 nan 8.370 nan 0.000 0.502 139 N N 1.907 120.623 118.700 0.026 0.000 2.104 139 N HA -0.173 4.625 4.740 0.096 0.000 0.190 139 N C 1.767 177.286 175.510 0.015 0.000 1.024 139 N CA 0.838 53.879 53.050 -0.014 0.000 0.853 139 N CB 0.051 38.527 38.487 -0.019 0.000 1.008 139 N HN 0.320 nan 8.380 nan 0.000 0.424 140 V N -0.349 119.600 119.914 0.058 0.000 2.358 140 V HA -0.227 3.951 4.120 0.096 0.000 0.246 140 V C 1.765 177.920 176.094 0.101 0.000 1.047 140 V CA 1.487 63.824 62.300 0.061 0.000 1.035 140 V CB -0.555 31.306 31.823 0.065 0.000 0.658 140 V HN 0.377 nan 8.190 nan 0.000 0.452 141 Y N 1.223 121.565 120.300 0.069 0.000 2.128 141 Y HA -0.230 4.378 4.550 0.097 0.000 0.284 141 Y C 2.809 178.738 175.900 0.048 0.000 1.154 141 Y CA 2.589 60.755 58.100 0.109 0.000 1.149 141 Y CB -0.278 38.293 38.460 0.186 0.000 0.976 141 Y HN 0.186 nan 8.280 nan 0.000 0.505 142 R N 0.478 121.059 120.500 0.136 0.000 2.083 142 R HA -0.195 4.203 4.340 0.096 0.000 0.237 142 R C 2.194 178.463 176.300 -0.052 0.000 1.137 142 R CA 2.069 58.157 56.100 -0.019 0.000 0.951 142 R CB -0.168 30.005 30.300 -0.211 0.000 0.851 142 R HN 0.323 nan 8.270 nan 0.000 0.434 143 K N -0.279 120.096 120.400 -0.043 0.000 2.057 143 K HA -0.110 4.268 4.320 0.096 0.000 0.206 143 K C 2.306 178.896 176.600 -0.017 0.000 1.050 143 K CA 1.350 57.615 56.287 -0.037 0.000 0.935 143 K CB -0.081 32.391 32.500 -0.046 0.000 0.715 143 K HN 0.164 nan 8.250 nan 0.000 0.439 144 R N 0.364 120.851 120.500 -0.023 0.000 2.092 144 R HA -0.005 4.393 4.340 0.096 0.000 0.231 144 R C 2.284 178.676 176.300 0.153 0.000 1.119 144 R CA 0.821 56.934 56.100 0.022 0.000 0.970 144 R CB -0.007 30.319 30.300 0.044 0.000 0.864 144 R HN 0.067 nan 8.270 nan 0.000 0.440 145 R N 0.971 121.489 120.500 0.031 0.000 2.091 145 R HA -0.132 4.265 4.340 0.096 0.000 0.238 145 R C 2.084 178.440 176.300 0.094 0.000 1.136 145 R CA 1.202 57.323 56.100 0.034 0.000 0.959 145 R CB -0.358 29.826 30.300 -0.194 0.000 0.856 145 R HN 0.015 nan 8.270 nan 0.000 0.437 146 K N 0.545 120.978 120.400 0.057 0.000 2.057 146 K HA -0.183 4.195 4.320 0.096 0.000 0.207 146 K C 2.000 178.648 176.600 0.080 0.000 1.049 146 K CA 1.323 57.647 56.287 0.062 0.000 0.931 146 K CB -0.799 31.725 32.500 0.040 0.000 0.714 146 K HN 0.156 nan 8.250 nan 0.000 0.440 147 Y N 0.160 120.414 120.300 -0.077 0.000 2.097 147 Y HA -0.208 4.403 4.550 0.101 0.000 0.282 147 Y C 1.730 177.541 175.900 -0.147 0.000 1.152 147 Y CA 2.149 60.147 58.100 -0.171 0.000 1.136 147 Y CB -0.733 37.532 38.460 -0.325 0.000 0.975 147 Y HN 0.091 nan 8.280 nan 0.000 0.498 148 F N 0.071 119.930 119.950 -0.151 0.000 2.126 148 F HA -0.214 4.369 4.527 0.093 0.000 0.299 148 F C 2.667 178.417 175.800 -0.083 0.000 1.096 148 F CA 1.282 59.177 58.000 -0.176 0.000 1.255 148 F CB -0.906 38.131 39.000 0.061 0.000 0.997 148 F HN 0.188 nan 8.300 nan 0.000 0.479 149 A N -0.025 122.895 122.820 0.167 0.000 1.908 149 A HA -0.215 4.163 4.320 0.096 0.000 0.218 149 A C 1.880 179.499 177.584 0.059 0.000 1.181 149 A CA 2.162 54.272 52.037 0.121 0.000 0.627 149 A CB -0.780 18.281 19.000 0.101 0.000 0.818 149 A HN 0.280 nan 8.150 nan 0.000 0.445 150 D N -0.051 120.352 120.400 0.005 0.000 2.144 150 D HA -0.073 4.625 4.640 0.096 0.000 0.200 150 D C 1.959 178.236 176.300 -0.038 0.000 0.978 150 D CA 0.810 54.803 54.000 -0.011 0.000 0.833 150 D CB -0.314 40.480 40.800 -0.011 0.000 0.961 150 D HN 0.458 nan 8.370 nan 0.000 0.470 151 L N 0.626 121.772 121.223 -0.129 0.000 2.046 151 L HA -0.162 4.236 4.340 0.096 0.000 0.208 151 L C 2.516 179.397 176.870 0.019 0.000 1.077 151 L CA 1.231 56.003 54.840 -0.113 0.000 0.747 151 L CB -0.436 41.468 42.059 -0.258 0.000 0.896 151 L HN -0.010 nan 8.230 nan 0.000 0.432 152 A N -0.550 122.296 122.820 0.044 0.000 1.898 152 A HA -0.199 4.179 4.320 0.096 0.000 0.216 152 A C 2.297 179.959 177.584 0.129 0.000 1.181 152 A CA 1.421 53.512 52.037 0.090 0.000 0.620 152 A CB -0.363 18.697 19.000 0.100 0.000 0.819 152 A HN 0.258 nan 8.150 nan 0.000 0.442 153 M N 0.292 119.950 119.600 0.096 0.000 2.159 153 M HA -0.091 4.447 4.480 0.096 0.000 0.263 153 M C 1.288 177.639 176.300 0.085 0.000 1.063 153 M CA 1.172 56.526 55.300 0.089 0.000 1.110 153 M CB -1.460 31.179 32.600 0.066 0.000 1.374 153 M HN 0.379 nan 8.290 nan 0.000 0.411 154 N N -0.614 118.131 118.700 0.074 0.000 2.457 154 N HA -0.068 4.730 4.740 0.096 0.000 0.180 154 N C 0.233 175.783 175.510 0.067 0.000 1.050 154 N CA 0.141 53.222 53.050 0.052 0.000 0.906 154 N CB -0.247 38.256 38.487 0.026 0.000 0.968 154 N HN 0.338 nan 8.380 nan 0.000 0.445 155 Y N 2.201 122.498 120.300 -0.004 0.000 2.511 155 Y HA 0.033 4.617 4.550 0.058 0.000 0.332 155 Y C 0.035 175.931 175.900 -0.006 0.000 1.177 155 Y CA 0.231 58.327 58.100 -0.006 0.000 1.422 155 Y CB 0.441 38.905 38.460 0.006 0.000 1.271 155 Y HN -0.267 nan 8.280 nan 0.000 0.550 156 K N 4.534 124.496 120.400 -0.730 0.000 2.426 156 K HA 0.141 4.519 4.320 0.096 0.000 0.251 156 K C -1.351 174.751 176.600 -0.831 0.000 0.941 156 K CA -1.158 54.804 56.287 -0.541 0.000 0.808 156 K CB 1.290 33.621 32.500 -0.283 0.000 1.265 156 K HN 0.868 nan 8.250 nan 0.000 0.432 157 H N -0.099 118.708 119.070 -0.438 0.000 3.094 157 H HA 0.134 4.684 4.556 -0.011 0.000 0.320 157 H C 1.186 176.366 175.328 -0.246 0.000 1.000 157 H CA 2.589 58.484 56.048 -0.255 0.000 1.413 157 H CB 0.214 29.899 29.762 -0.129 0.000 1.405 157 H HN 0.862 nan 8.280 nan 0.000 0.586 158 G N 3.742 112.022 108.800 -0.867 0.000 2.284 158 G HA2 -0.258 3.760 3.960 0.096 0.000 0.216 158 G HA3 -0.258 3.760 3.960 0.096 0.000 0.216 158 G C -0.088 174.622 174.900 -0.318 0.000 1.009 158 G CA 0.040 44.788 45.100 -0.587 0.000 0.625 158 G HN 0.719 nan 8.290 nan 0.000 0.501 159 D N 3.095 123.278 120.400 -0.362 0.000 2.443 159 D HA 0.470 5.168 4.640 0.096 0.000 0.239 159 D C -1.960 174.341 176.300 0.002 0.000 1.136 159 D CA -0.635 53.238 54.000 -0.211 0.000 0.879 159 D CB 0.740 41.336 40.800 -0.340 0.000 1.195 159 D HN 0.186 nan 8.370 nan 0.000 0.443 160 P HA 0.113 nan 4.420 nan 0.000 0.268 160 P C -0.058 177.340 177.300 0.164 0.000 1.205 160 P CA -0.167 62.982 63.100 0.082 0.000 0.771 160 P CB 0.455 32.178 31.700 0.039 0.000 0.858 161 I N 4.768 125.434 120.570 0.160 0.000 2.517 161 I HA 0.072 4.300 4.170 0.096 0.000 0.285 161 I C -1.799 174.362 176.117 0.074 0.000 1.106 161 I CA -1.813 59.558 61.300 0.118 0.000 1.402 161 I CB -0.119 37.880 38.000 -0.002 0.000 1.399 161 I HN 0.175 nan 8.210 nan 0.000 0.535 162 P HA 0.002 nan 4.420 nan 0.000 0.261 162 P C -0.808 176.496 177.300 0.005 0.000 1.183 162 P CA 0.174 63.289 63.100 0.025 0.000 0.761 162 P CB 0.322 32.019 31.700 -0.005 0.000 0.785 163 K N 1.887 122.287 120.400 0.001 0.000 2.205 163 K HA 0.416 4.794 4.320 0.096 0.000 0.279 163 K C -0.516 176.047 176.600 -0.061 0.000 1.027 163 K CA -0.703 55.577 56.287 -0.012 0.000 0.932 163 K CB 0.945 33.446 32.500 0.000 0.000 1.032 163 K HN 0.169 nan 8.250 nan 0.000 0.466 164 V N 2.931 122.757 119.914 -0.148 0.000 2.495 164 V HA 0.130 4.308 4.120 0.096 0.000 0.298 164 V C -0.320 175.527 176.094 -0.412 0.000 1.031 164 V CA -0.862 61.250 62.300 -0.314 0.000 0.871 164 V CB 1.649 33.178 31.823 -0.491 0.000 0.988 164 V HN 0.720 nan 8.190 nan 0.000 0.432 165 E N 4.220 124.257 120.200 -0.271 0.000 2.070 165 E HA 0.293 4.701 4.350 0.096 0.000 0.282 165 E C -0.970 175.512 176.600 -0.196 0.000 1.104 165 E CA -0.073 56.225 56.400 -0.171 0.000 0.876 165 E CB 0.483 30.121 29.700 -0.102 0.000 1.055 165 E HN 0.474 nan 8.360 nan 0.000 0.401 166 F N 1.550 121.519 119.950 0.032 0.000 2.418 166 F HA 0.044 4.627 4.527 0.092 0.000 0.341 166 F C 1.676 177.495 175.800 0.031 0.000 1.120 166 F CA -0.464 57.573 58.000 0.062 0.000 1.232 166 F CB 0.640 39.656 39.000 0.026 0.000 1.175 166 F HN 0.268 nan 8.300 nan 0.000 0.569 167 T N -1.400 113.301 114.554 0.245 0.000 2.788 167 T HA 0.167 4.574 4.350 0.096 0.000 0.287 167 T C 0.965 175.744 174.700 0.132 0.000 1.007 167 T CA -0.639 61.544 62.100 0.140 0.000 1.005 167 T CB 0.862 69.803 68.868 0.121 0.000 1.012 167 T HN 0.707 nan 8.240 nan 0.000 0.530 168 E N 0.253 120.505 120.200 0.086 0.000 2.085 168 E HA -0.165 4.243 4.350 0.096 0.000 0.194 168 E C 2.221 178.869 176.600 0.080 0.000 0.994 168 E CA 1.408 57.850 56.400 0.071 0.000 0.801 168 E CB -0.033 29.697 29.700 0.050 0.000 0.743 168 E HN 0.734 nan 8.360 nan 0.000 0.453 169 E N 0.692 120.945 120.200 0.088 0.000 2.077 169 E HA -0.209 4.199 4.350 0.096 0.000 0.193 169 E C 2.037 178.704 176.600 0.112 0.000 0.989 169 E CA 0.978 57.431 56.400 0.088 0.000 0.800 169 E CB -0.018 29.739 29.700 0.096 0.000 0.746 169 E HN 0.321 nan 8.360 nan 0.000 0.452 170 E N 0.533 120.827 120.200 0.156 0.000 2.051 170 E HA -0.177 4.231 4.350 0.096 0.000 0.192 170 E C 2.140 178.806 176.600 0.110 0.000 0.991 170 E CA 0.914 57.418 56.400 0.173 0.000 0.799 170 E CB -0.089 29.782 29.700 0.286 0.000 0.748 170 E HN 0.240 nan 8.360 nan 0.000 0.449 171 I N 1.090 121.717 120.570 0.095 0.000 2.286 171 I HA -0.267 3.960 4.170 0.096 0.000 0.248 171 I C 2.531 178.726 176.117 0.130 0.000 1.115 171 I CA 1.013 62.359 61.300 0.076 0.000 1.392 171 I CB -0.154 37.874 38.000 0.046 0.000 1.065 171 I HN 0.027 nan 8.210 nan 0.000 0.418 172 K N 0.575 121.030 120.400 0.092 0.000 2.057 172 K HA -0.175 4.203 4.320 0.096 0.000 0.207 172 K C 2.065 178.698 176.600 0.054 0.000 1.049 172 K CA 1.918 58.245 56.287 0.067 0.000 0.931 172 K CB -0.065 32.461 32.500 0.044 0.000 0.714 172 K HN 0.222 nan 8.250 nan 0.000 0.440 173 T N 0.890 115.480 114.554 0.061 0.000 2.708 173 T HA -0.191 4.217 4.350 0.096 0.000 0.266 173 T C 1.229 175.960 174.700 0.052 0.000 1.037 173 T CA 1.283 63.400 62.100 0.029 0.000 1.146 173 T CB -0.430 68.465 68.868 0.045 0.000 0.865 173 T HN 0.497 nan 8.240 nan 0.000 0.435 174 W N 2.236 123.494 121.300 -0.071 0.000 2.318 174 W HA -0.184 4.533 4.660 0.096 0.000 0.313 174 W C 2.242 178.748 176.519 -0.022 0.000 1.221 174 W CA 1.482 58.777 57.345 -0.083 0.000 1.266 174 W CB -1.015 28.334 29.460 -0.185 0.000 1.150 174 W HN 0.349 nan 8.180 nan 0.000 0.496 175 G N 0.538 109.366 108.800 0.046 0.000 2.446 175 G HA2 -0.315 3.702 3.960 0.096 0.000 0.217 175 G HA3 -0.315 3.702 3.960 0.096 0.000 0.217 175 G C 1.485 176.349 174.900 -0.059 0.000 1.168 175 G CA 2.040 47.130 45.100 -0.015 0.000 0.771 175 G HN 0.327 nan 8.290 nan 0.000 0.551 176 T N 0.761 115.276 114.554 -0.065 0.000 2.652 176 T HA -0.135 4.273 4.350 0.096 0.000 0.267 176 T C 2.552 177.166 174.700 -0.144 0.000 1.039 176 T CA 1.398 63.444 62.100 -0.090 0.000 1.153 176 T CB -0.405 68.391 68.868 -0.120 0.000 0.863 176 T HN 0.051 nan 8.240 nan 0.000 0.428 177 V N 1.034 120.828 119.914 -0.200 0.000 2.255 177 V HA -0.168 4.009 4.120 0.096 0.000 0.247 177 V C 1.990 177.918 176.094 -0.277 0.000 1.051 177 V CA 1.932 64.093 62.300 -0.231 0.000 1.018 177 V CB -0.761 30.931 31.823 -0.219 0.000 0.641 177 V HN 0.428 nan 8.190 nan 0.000 0.445 178 F N 0.950 120.550 119.950 -0.584 0.000 2.069 178 F HA -0.218 4.366 4.527 0.094 0.000 0.298 178 F C 2.709 178.317 175.800 -0.319 0.000 1.113 178 F CA 2.386 60.043 58.000 -0.572 0.000 1.214 178 F CB -0.340 38.152 39.000 -0.848 0.000 0.978 178 F HN -0.081 nan 8.300 nan 0.000 0.474 179 R N 0.270 120.725 120.500 -0.075 0.000 2.083 179 R HA -0.178 4.220 4.340 0.096 0.000 0.237 179 R C 2.144 178.324 176.300 -0.200 0.000 1.137 179 R CA 1.960 58.006 56.100 -0.091 0.000 0.951 179 R CB -0.370 29.930 30.300 0.001 0.000 0.851 179 R HN 0.277 nan 8.270 nan 0.000 0.434 180 E N 0.699 120.790 120.200 -0.183 0.000 2.072 180 E HA -0.144 4.264 4.350 0.096 0.000 0.190 180 E C 2.183 178.585 176.600 -0.331 0.000 0.982 180 E CA 0.841 57.133 56.400 -0.179 0.000 0.803 180 E CB -0.238 29.428 29.700 -0.056 0.000 0.755 180 E HN 0.401 nan 8.360 nan 0.000 0.453 181 L N 1.349 122.297 121.223 -0.459 0.000 2.046 181 L HA -0.156 4.242 4.340 0.096 0.000 0.208 181 L C 2.108 178.283 176.870 -1.158 0.000 1.077 181 L CA 0.878 55.233 54.840 -0.807 0.000 0.747 181 L CB -0.421 41.170 42.059 -0.781 0.000 0.896 181 L HN 0.103 nan 8.230 nan 0.000 0.432 182 N N 0.241 118.438 118.700 -0.839 0.000 2.364 182 N HA -0.161 4.637 4.740 0.096 0.000 0.183 182 N C 1.611 176.916 175.510 -0.343 0.000 1.022 182 N CA 1.022 53.730 53.050 -0.569 0.000 0.883 182 N CB 0.026 38.194 38.487 -0.532 0.000 0.965 182 N HN 0.427 nan 8.380 nan 0.000 0.438 183 K N 0.310 120.512 120.400 -0.329 0.000 2.288 183 K HA 0.064 4.442 4.320 0.096 0.000 0.201 183 K C 1.782 178.256 176.600 -0.210 0.000 1.048 183 K CA 0.505 56.667 56.287 -0.207 0.000 0.956 183 K CB 0.244 32.643 32.500 -0.169 0.000 0.746 183 K HN 0.146 nan 8.250 nan 0.000 0.461 184 L N -0.989 120.024 121.223 -0.351 0.000 2.316 184 L HA 0.015 4.412 4.340 0.096 0.000 0.207 184 L C 1.779 178.550 176.870 -0.165 0.000 1.070 184 L CA 0.167 54.776 54.840 -0.386 0.000 0.820 184 L CB -0.262 41.407 42.059 -0.649 0.000 0.992 184 L HN 0.030 nan 8.230 nan 0.000 0.466 185 Y N 0.725 120.934 120.300 -0.151 0.000 2.102 185 Y HA -0.194 4.415 4.550 0.098 0.000 0.280 185 Y C -0.124 175.771 175.900 -0.009 0.000 1.178 185 Y CA 1.042 59.088 58.100 -0.090 0.000 1.146 185 Y CB -2.398 36.035 38.460 -0.046 0.000 0.968 185 Y HN 0.178 nan 8.280 nan 0.000 0.504 186 P HA -0.142 nan 4.420 nan 0.000 0.217 186 P C 1.444 178.796 177.300 0.087 0.000 1.148 186 P CA 2.792 65.950 63.100 0.097 0.000 0.828 186 P CB -0.207 31.526 31.700 0.055 0.000 0.783 187 T N -7.278 107.355 114.554 0.132 0.000 3.022 187 T HA 0.114 4.522 4.350 0.096 0.000 0.250 187 T C 1.281 176.012 174.700 0.052 0.000 1.060 187 T CA 0.420 62.582 62.100 0.102 0.000 1.013 187 T CB -0.531 68.406 68.868 0.114 0.000 0.982 187 T HN 0.107 nan 8.240 nan 0.000 0.508 188 H N 1.323 120.378 119.070 -0.025 0.000 2.594 188 H HA 0.694 5.307 4.556 0.096 0.000 0.274 188 H C 1.192 176.481 175.328 -0.065 0.000 0.982 188 H CA 0.098 56.116 56.048 -0.051 0.000 1.228 188 H CB 0.148 29.873 29.762 -0.062 0.000 1.447 188 H HN 0.513 nan 8.280 nan 0.000 0.485 189 A N 1.152 124.015 122.820 0.071 0.000 2.340 189 A HA 0.384 4.761 4.320 0.096 0.000 0.268 189 A C 0.631 178.205 177.584 -0.016 0.000 1.100 189 A CA -0.268 51.726 52.037 -0.072 0.000 0.803 189 A CB -0.158 18.697 19.000 -0.242 0.000 1.043 189 A HN 0.610 nan 8.150 nan 0.000 0.488 190 C N 1.836 121.134 119.300 -0.004 0.000 2.727 190 C HA 0.337 4.855 4.460 0.096 0.000 0.401 190 C C 1.934 176.940 174.990 0.027 0.000 1.294 190 C CA -0.093 58.931 59.018 0.010 0.000 2.134 190 C CB -0.277 27.480 27.740 0.028 0.000 2.724 190 C HN 1.067 nan 8.230 nan 0.000 0.677 191 R N 1.058 121.547 120.500 -0.018 0.000 2.120 191 R HA -0.137 4.260 4.340 0.096 0.000 0.234 191 R C 1.460 177.764 176.300 0.007 0.000 1.123 191 R CA 2.168 58.262 56.100 -0.010 0.000 0.975 191 R CB -0.508 29.770 30.300 -0.036 0.000 0.866 191 R HN 0.853 nan 8.270 nan 0.000 0.446 192 E N 0.623 120.834 120.200 0.018 0.000 2.077 192 E HA -0.211 4.197 4.350 0.096 0.000 0.193 192 E C 1.700 178.313 176.600 0.021 0.000 0.989 192 E CA 1.578 58.010 56.400 0.054 0.000 0.800 192 E CB -0.442 29.373 29.700 0.192 0.000 0.746 192 E HN 0.443 nan 8.360 nan 0.000 0.452 193 Y N 0.939 121.188 120.300 -0.086 0.000 2.097 193 Y HA -0.221 4.387 4.550 0.096 0.000 0.282 193 Y C 1.853 177.640 175.900 -0.187 0.000 1.152 193 Y CA 1.620 59.611 58.100 -0.182 0.000 1.136 193 Y CB -0.149 38.169 38.460 -0.236 0.000 0.975 193 Y HN -0.026 nan 8.280 nan 0.000 0.498 194 L N 0.065 121.317 121.223 0.049 0.000 2.131 194 L HA -0.217 4.181 4.340 0.096 0.000 0.210 194 L C 2.414 179.237 176.870 -0.079 0.000 1.092 194 L CA 1.612 56.446 54.840 -0.010 0.000 0.759 194 L CB -0.496 41.591 42.059 0.046 0.000 0.903 194 L HN 0.142 nan 8.230 nan 0.000 0.435 195 K N 0.304 120.664 120.400 -0.066 0.000 2.097 195 K HA -0.120 4.258 4.320 0.096 0.000 0.205 195 K C 1.782 178.331 176.600 -0.084 0.000 1.050 195 K CA 1.297 57.552 56.287 -0.054 0.000 0.938 195 K CB 0.062 32.546 32.500 -0.027 0.000 0.718 195 K HN 0.227 nan 8.250 nan 0.000 0.442 196 N N -0.059 118.546 118.700 -0.158 0.000 2.409 196 N HA -0.020 4.778 4.740 0.096 0.000 0.174 196 N C 1.514 176.854 175.510 -0.282 0.000 1.037 196 N CA 0.333 53.283 53.050 -0.166 0.000 0.898 196 N CB 0.043 38.428 38.487 -0.171 0.000 1.010 196 N HN 0.136 nan 8.380 nan 0.000 0.445 197 L N 1.608 122.575 121.223 -0.426 0.000 2.012 197 L HA -0.104 4.293 4.340 0.096 0.000 0.210 197 L C -0.776 175.910 176.870 -0.306 0.000 1.073 197 L CA 1.848 56.396 54.840 -0.485 0.000 0.748 197 L CB -1.212 40.543 42.059 -0.506 0.000 0.891 197 L HN 0.061 nan 8.230 nan 0.000 0.431 198 P HA -0.168 nan 4.420 nan 0.000 0.218 198 P C 1.755 179.008 177.300 -0.077 0.000 1.149 198 P CA 0.961 64.007 63.100 -0.091 0.000 0.817 198 P CB 0.077 31.750 31.700 -0.045 0.000 0.785 199 L N -1.413 119.782 121.223 -0.048 0.000 2.056 199 L HA -0.082 4.315 4.340 0.096 0.000 0.207 199 L C 2.384 179.204 176.870 -0.082 0.000 1.078 199 L CA 1.606 56.508 54.840 0.103 0.000 0.749 199 L CB -1.803 40.426 42.059 0.284 0.000 0.901 199 L HN 0.053 nan 8.230 nan 0.000 0.433 200 L N -0.729 120.236 121.223 -0.430 0.000 2.046 200 L HA -0.203 4.195 4.340 0.096 0.000 0.208 200 L C 2.588 179.248 176.870 -0.349 0.000 1.077 200 L CA 1.068 55.482 54.840 -0.711 0.000 0.747 200 L CB -0.402 41.009 42.059 -1.080 0.000 0.896 200 L HN 0.229 nan 8.230 nan 0.000 0.432 201 S N -0.531 115.022 115.700 -0.244 0.000 2.382 201 S HA -0.226 4.302 4.470 0.096 0.000 0.228 201 S C 1.918 176.503 174.600 -0.024 0.000 1.027 201 S CA 1.403 59.608 58.200 0.007 0.000 0.991 201 S CB -0.154 63.084 63.200 0.064 0.000 0.823 201 S HN 0.341 nan 8.310 nan 0.000 0.469 202 K N 0.105 120.436 120.400 -0.115 0.000 2.031 202 K HA -0.044 4.334 4.320 0.096 0.000 0.205 202 K C 1.423 177.842 176.600 -0.302 0.000 1.049 202 K CA 1.222 57.357 56.287 -0.254 0.000 0.939 202 K CB -0.146 32.105 32.500 -0.415 0.000 0.717 202 K HN 0.415 nan 8.250 nan 0.000 0.438 203 Y N -1.252 119.028 120.300 -0.033 0.000 2.497 203 Y HA 0.069 4.679 4.550 0.100 0.000 0.265 203 Y C 1.595 177.494 175.900 -0.002 0.000 1.111 203 Y CA -0.103 58.004 58.100 0.013 0.000 1.288 203 Y CB 0.683 39.213 38.460 0.118 0.000 1.082 203 Y HN 0.117 nan 8.280 nan 0.000 0.536 204 C N -0.695 118.657 119.300 0.087 0.000 3.385 204 C HA 0.520 5.038 4.460 0.096 0.000 0.288 204 C C 1.564 176.613 174.990 0.099 0.000 1.429 204 C CA 0.051 59.131 59.018 0.103 0.000 1.778 204 C CB -0.235 27.569 27.740 0.107 0.000 2.503 204 C HN 0.720 nan 8.230 nan 0.000 0.646 205 G N 0.817 109.669 108.800 0.087 0.000 2.225 205 G HA2 -0.281 3.737 3.960 0.096 0.000 0.264 205 G HA3 -0.281 3.737 3.960 0.096 0.000 0.264 205 G C -0.362 174.542 174.900 0.008 0.000 1.060 205 G CA -0.287 44.826 45.100 0.023 0.000 0.833 205 G HN 0.570 nan 8.290 nan 0.000 0.498 206 Y N 0.722 120.991 120.300 -0.051 0.000 2.637 206 Y HA 0.491 5.096 4.550 0.091 0.000 0.350 206 Y C 1.366 177.205 175.900 -0.100 0.000 1.069 206 Y CA 0.189 58.297 58.100 0.013 0.000 1.397 206 Y CB 0.432 39.017 38.460 0.207 0.000 1.163 206 Y HN 0.315 nan 8.280 nan 0.000 0.527 207 R N 1.600 121.967 120.500 -0.222 0.000 2.774 207 R HA 0.169 4.567 4.340 0.096 0.000 0.272 207 R C 0.756 176.774 176.300 -0.471 0.000 1.000 207 R CA -0.934 54.992 56.100 -0.290 0.000 0.906 207 R CB 1.734 31.979 30.300 -0.093 0.000 1.227 207 R HN 0.592 nan 8.270 nan 0.000 0.468 208 E N 0.727 120.736 120.200 -0.318 0.000 2.160 208 E HA -0.215 4.193 4.350 0.096 0.000 0.195 208 E C 0.191 176.823 176.600 0.053 0.000 0.991 208 E CA 1.809 58.148 56.400 -0.102 0.000 0.810 208 E CB 0.219 29.978 29.700 0.099 0.000 0.742 208 E HN 0.463 nan 8.360 nan 0.000 0.466 209 D N -0.881 119.530 120.400 0.018 0.000 2.501 209 D HA 0.053 4.750 4.640 0.096 0.000 0.226 209 D C -0.614 175.661 176.300 -0.042 0.000 1.198 209 D CA -0.256 53.759 54.000 0.025 0.000 0.830 209 D CB -0.196 40.614 40.800 0.018 0.000 1.014 209 D HN -0.094 nan 8.370 nan 0.000 0.496 210 N N 0.165 118.791 118.700 -0.124 0.000 2.454 210 N HA 0.312 5.110 4.740 0.096 0.000 0.291 210 N C -1.505 173.589 175.510 -0.692 0.000 1.079 210 N CA -0.514 52.370 53.050 -0.277 0.000 0.893 210 N CB 1.602 39.977 38.487 -0.187 0.000 1.512 210 N HN -0.039 nan 8.380 nan 0.000 0.497 211 I N 3.976 124.011 120.570 -0.891 0.000 2.337 211 I HA 0.308 4.535 4.170 0.096 0.000 0.291 211 I C -1.828 173.757 176.117 -0.887 0.000 1.046 211 I CA -1.793 58.628 61.300 -1.466 0.000 1.324 211 I CB 0.937 37.977 38.000 -1.600 0.000 1.409 211 I HN 0.376 nan 8.210 nan 0.000 0.494 212 P HA 0.003 nan 4.420 nan 0.000 0.267 212 P C -0.846 176.267 177.300 -0.313 0.000 1.200 212 P CA -0.197 62.571 63.100 -0.553 0.000 0.772 212 P CB 0.400 31.649 31.700 -0.752 0.000 0.855 213 Q N 1.760 121.492 119.800 -0.114 0.000 2.259 213 Q HA 0.197 4.595 4.340 0.096 0.000 0.249 213 Q C 1.409 177.411 176.000 0.003 0.000 0.914 213 Q CA -0.408 55.398 55.803 0.006 0.000 0.904 213 Q CB 1.007 29.767 28.738 0.035 0.000 1.213 213 Q HN 0.449 nan 8.270 nan 0.000 0.428 214 L N 1.083 122.323 121.223 0.029 0.000 2.042 214 L HA -0.267 4.131 4.340 0.096 0.000 0.210 214 L C 2.098 178.994 176.870 0.043 0.000 1.076 214 L CA 1.453 56.309 54.840 0.028 0.000 0.749 214 L CB -0.250 41.822 42.059 0.020 0.000 0.893 214 L HN 0.665 nan 8.230 nan 0.000 0.432 215 E N 0.606 120.833 120.200 0.045 0.000 2.077 215 E HA -0.228 4.180 4.350 0.096 0.000 0.193 215 E C 1.695 178.340 176.600 0.075 0.000 0.989 215 E CA 1.601 58.036 56.400 0.057 0.000 0.800 215 E CB -0.039 29.693 29.700 0.053 0.000 0.746 215 E HN 0.370 nan 8.360 nan 0.000 0.452 216 D N -0.344 120.099 120.400 0.071 0.000 2.097 216 D HA -0.141 4.557 4.640 0.096 0.000 0.197 216 D C 2.102 178.487 176.300 0.142 0.000 0.984 216 D CA 2.037 56.095 54.000 0.096 0.000 0.826 216 D CB -0.481 40.361 40.800 0.071 0.000 0.973 216 D HN 0.331 nan 8.370 nan 0.000 0.460 217 V N -0.847 119.141 119.914 0.122 0.000 2.515 217 V HA -0.156 4.022 4.120 0.096 0.000 0.250 217 V C 2.383 178.599 176.094 0.202 0.000 1.058 217 V CA 1.979 64.380 62.300 0.168 0.000 1.064 217 V CB -0.710 31.194 31.823 0.134 0.000 0.675 217 V HN 0.042 nan 8.190 nan 0.000 0.461 218 S N 1.328 117.116 115.700 0.146 0.000 2.356 218 S HA -0.232 4.296 4.470 0.096 0.000 0.223 218 S C 1.986 176.673 174.600 0.146 0.000 1.032 218 S CA 2.106 60.391 58.200 0.142 0.000 1.005 218 S CB -0.705 62.557 63.200 0.104 0.000 0.867 218 S HN 0.752 nan 8.310 nan 0.000 0.449 219 N N 0.439 119.219 118.700 0.135 0.000 2.166 219 N HA -0.069 4.729 4.740 0.096 0.000 0.186 219 N C 1.453 177.033 175.510 0.117 0.000 1.019 219 N CA 1.122 54.238 53.050 0.109 0.000 0.856 219 N CB -0.666 37.877 38.487 0.094 0.000 0.993 219 N HN 0.533 nan 8.380 nan 0.000 0.426 220 F N 1.826 121.792 119.950 0.028 0.000 2.102 220 F HA -0.062 4.520 4.527 0.091 0.000 0.298 220 F C 2.101 177.905 175.800 0.007 0.000 1.105 220 F CA 1.115 59.116 58.000 0.001 0.000 1.239 220 F CB -0.285 38.730 39.000 0.024 0.000 0.991 220 F HN -0.082 nan 8.300 nan 0.000 0.474 221 L N 0.094 121.422 121.223 0.175 0.000 2.083 221 L HA -0.219 4.179 4.340 0.096 0.000 0.209 221 L C 2.434 179.329 176.870 0.042 0.000 1.083 221 L CA 1.398 56.300 54.840 0.103 0.000 0.752 221 L CB -0.713 41.478 42.059 0.220 0.000 0.899 221 L HN 0.095 nan 8.230 nan 0.000 0.433 222 K N 0.342 120.772 120.400 0.050 0.000 2.063 222 K HA -0.236 4.142 4.320 0.096 0.000 0.208 222 K C 1.994 178.571 176.600 -0.037 0.000 1.048 222 K CA 2.024 58.327 56.287 0.027 0.000 0.928 222 K CB -0.134 32.386 32.500 0.033 0.000 0.713 222 K HN 0.520 nan 8.250 nan 0.000 0.442 223 E N 0.328 120.462 120.200 -0.110 0.000 2.216 223 E HA -0.118 4.290 4.350 0.096 0.000 0.192 223 E C 1.860 178.341 176.600 -0.198 0.000 0.988 223 E CA 0.458 56.764 56.400 -0.156 0.000 0.834 223 E CB 0.105 29.689 29.700 -0.194 0.000 0.772 223 E HN 0.134 nan 8.360 nan 0.000 0.479 224 R N 0.564 120.905 120.500 -0.265 0.000 2.064 224 R HA 0.024 4.422 4.340 0.096 0.000 0.221 224 R C 1.884 178.136 176.300 -0.081 0.000 1.136 224 R CA 1.948 57.902 56.100 -0.243 0.000 0.980 224 R CB -0.126 29.944 30.300 -0.384 0.000 0.876 224 R HN 0.422 nan 8.270 nan 0.000 0.437 225 T N -4.853 109.701 114.554 -0.001 0.000 3.087 225 T HA 0.262 4.669 4.350 0.096 0.000 0.283 225 T C 1.099 175.873 174.700 0.124 0.000 0.956 225 T CA 0.475 62.634 62.100 0.097 0.000 0.894 225 T CB 1.161 70.147 68.868 0.197 0.000 1.160 225 T HN 0.376 nan 8.240 nan 0.000 0.532 226 G N 1.147 109.993 108.800 0.076 0.000 2.184 226 G HA2 -0.242 3.776 3.960 0.096 0.000 0.264 226 G HA3 -0.242 3.776 3.960 0.096 0.000 0.264 226 G C -0.098 174.826 174.900 0.040 0.000 0.975 226 G CA -0.149 44.975 45.100 0.040 0.000 0.642 226 G HN 0.560 nan 8.290 nan 0.000 0.536 227 F N 2.172 122.148 119.950 0.043 0.000 2.459 227 F HA 0.508 5.120 4.527 0.141 0.000 0.346 227 F C 1.203 177.046 175.800 0.072 0.000 1.128 227 F CA 0.991 59.035 58.000 0.073 0.000 1.268 227 F CB 1.292 40.350 39.000 0.095 0.000 1.161 227 F HN 0.393 nan 8.300 nan 0.000 0.583 228 S N 3.090 118.933 115.700 0.238 0.000 2.651 228 S HA 0.785 5.313 4.470 0.096 0.000 0.279 228 S C -1.015 173.709 174.600 0.207 0.000 1.148 228 S CA -0.981 57.331 58.200 0.186 0.000 0.837 228 S CB 1.760 65.029 63.200 0.114 0.000 1.138 228 S HN 0.436 nan 8.310 nan 0.000 0.478 229 I N 1.202 121.853 120.570 0.135 0.000 2.530 229 I HA 0.576 4.803 4.170 0.096 0.000 0.297 229 I C -0.133 175.955 176.117 -0.047 0.000 1.011 229 I CA -0.945 60.409 61.300 0.090 0.000 1.107 229 I CB 2.082 40.136 38.000 0.091 0.000 1.285 229 I HN 0.805 nan 8.210 nan 0.000 0.436 230 R N 5.523 125.927 120.500 -0.160 0.000 2.686 230 R HA 0.634 5.031 4.340 0.096 0.000 0.286 230 R C -3.037 173.083 176.300 -0.299 0.000 0.969 230 R CA -1.937 53.933 56.100 -0.384 0.000 0.898 230 R CB 1.711 31.822 30.300 -0.316 0.000 1.183 230 R HN 0.178 nan 8.270 nan 0.000 0.456 231 P HA 0.036 nan 4.420 nan 0.000 0.275 231 P C -0.789 176.500 177.300 -0.020 0.000 1.227 231 P CA -0.362 62.638 63.100 -0.167 0.000 0.781 231 P CB 1.560 33.143 31.700 -0.196 0.000 0.906 232 V N 2.647 122.617 119.914 0.093 0.000 2.656 232 V HA 0.480 4.658 4.120 0.096 0.000 0.307 232 V C 1.239 177.435 176.094 0.170 0.000 1.051 232 V CA -0.280 62.116 62.300 0.160 0.000 0.893 232 V CB 1.625 33.580 31.823 0.219 0.000 0.999 232 V HN 0.660 nan 8.190 nan 0.000 0.426 233 A N 4.272 127.195 122.820 0.172 0.000 1.930 233 A HA 0.449 4.826 4.320 0.096 0.000 0.217 233 A C 1.291 179.032 177.584 0.262 0.000 1.175 233 A CA 1.834 53.990 52.037 0.199 0.000 0.627 233 A CB -0.514 18.576 19.000 0.151 0.000 0.815 233 A HN 1.631 nan 8.150 nan 0.000 0.443 234 G N -2.867 106.075 108.800 0.236 0.000 2.929 234 G HA2 0.347 4.365 3.960 0.096 0.000 0.123 234 G HA3 0.347 4.365 3.960 0.096 0.000 0.123 234 G C -0.752 174.290 174.900 0.236 0.000 1.212 234 G CA -0.007 45.259 45.100 0.277 0.000 1.238 234 G HN 0.265 nan 8.290 nan 0.000 0.617 235 Y N 2.401 122.777 120.300 0.126 0.000 2.511 235 Y HA 0.527 5.138 4.550 0.103 0.000 0.332 235 Y C 0.397 176.339 175.900 0.070 0.000 1.177 235 Y CA 0.247 58.402 58.100 0.091 0.000 1.422 235 Y CB 0.431 38.937 38.460 0.076 0.000 1.271 235 Y HN 0.552 nan 8.280 nan 0.000 0.550 236 L N 3.227 123.998 121.223 -0.754 0.000 2.376 236 L HA 0.715 5.112 4.340 0.096 0.000 0.258 236 L C -0.462 175.859 176.870 -0.914 0.000 1.013 236 L CA -1.159 53.326 54.840 -0.592 0.000 0.822 236 L CB 1.779 43.660 42.059 -0.298 0.000 1.388 236 L HN 0.631 nan 8.230 nan 0.000 0.413 237 S N 0.016 115.474 115.700 -0.402 0.000 2.573 237 S HA 0.301 4.829 4.470 0.096 0.000 0.277 237 S C -1.808 172.708 174.600 -0.141 0.000 1.346 237 S CA -0.506 57.584 58.200 -0.183 0.000 1.034 237 S CB 0.605 63.816 63.200 0.019 0.000 0.879 237 S HN 0.687 nan 8.310 nan 0.000 0.528 238 P HA -0.165 nan 4.420 nan 0.000 0.216 238 P C 1.709 179.013 177.300 0.007 0.000 1.153 238 P CA 1.300 64.390 63.100 -0.017 0.000 0.858 238 P CB -0.028 31.687 31.700 0.025 0.000 0.789 239 R N -0.090 120.423 120.500 0.022 0.000 2.096 239 R HA -0.190 4.207 4.340 0.096 0.000 0.240 239 R C 1.697 178.012 176.300 0.025 0.000 1.139 239 R CA 2.162 58.280 56.100 0.030 0.000 0.952 239 R CB -0.770 29.567 30.300 0.063 0.000 0.854 239 R HN 0.085 nan 8.270 nan 0.000 0.436 240 D N -0.337 120.073 120.400 0.017 0.000 2.097 240 D HA -0.168 4.530 4.640 0.096 0.000 0.197 240 D C 1.575 177.812 176.300 -0.104 0.000 0.984 240 D CA 1.120 55.114 54.000 -0.011 0.000 0.826 240 D CB -0.373 40.398 40.800 -0.048 0.000 0.973 240 D HN 0.195 nan 8.370 nan 0.000 0.460 241 F N 1.244 121.030 119.950 -0.274 0.000 2.075 241 F HA -0.132 4.468 4.527 0.123 0.000 0.297 241 F C 2.162 177.836 175.800 -0.209 0.000 1.113 241 F CA 1.215 59.025 58.000 -0.316 0.000 1.218 241 F CB -0.240 38.544 39.000 -0.360 0.000 0.984 241 F HN -0.107 nan 8.300 nan 0.000 0.472 242 L N -0.049 121.137 121.223 -0.061 0.000 2.131 242 L HA -0.234 4.164 4.340 0.096 0.000 0.210 242 L C 2.742 179.533 176.870 -0.131 0.000 1.092 242 L CA 1.441 56.203 54.840 -0.131 0.000 0.759 242 L CB -1.115 40.898 42.059 -0.076 0.000 0.903 242 L HN 0.350 nan 8.230 nan 0.000 0.435 243 S N 0.071 115.732 115.700 -0.065 0.000 2.382 243 S HA -0.142 4.386 4.470 0.096 0.000 0.228 243 S C 2.094 176.752 174.600 0.096 0.000 1.027 243 S CA 1.095 59.303 58.200 0.012 0.000 0.991 243 S CB -0.983 62.263 63.200 0.076 0.000 0.823 243 S HN 0.434 nan 8.310 nan 0.000 0.469 244 G N 2.131 110.959 108.800 0.047 0.000 2.418 244 G HA2 -0.059 3.959 3.960 0.096 0.000 0.217 244 G HA3 -0.059 3.959 3.960 0.096 0.000 0.217 244 G C 1.478 176.362 174.900 -0.028 0.000 1.158 244 G CA 0.953 46.102 45.100 0.081 0.000 0.771 244 G HN 0.534 nan 8.290 nan 0.000 0.545 245 L N 0.802 121.925 121.223 -0.167 0.000 2.127 245 L HA -0.113 4.284 4.340 0.096 0.000 0.211 245 L C 3.358 180.131 176.870 -0.161 0.000 1.089 245 L CA 0.863 55.648 54.840 -0.092 0.000 0.757 245 L CB -0.495 41.545 42.059 -0.031 0.000 0.899 245 L HN 0.308 nan 8.230 nan 0.000 0.434 246 A N 0.043 122.727 122.820 -0.227 0.000 2.024 246 A HA -0.173 4.205 4.320 0.096 0.000 0.220 246 A C 1.627 178.826 177.584 -0.643 0.000 1.164 246 A CA 1.520 53.284 52.037 -0.454 0.000 0.643 246 A CB -0.645 17.991 19.000 -0.607 0.000 0.806 246 A HN 0.437 nan 8.150 nan 0.000 0.451 247 F N -1.145 118.687 119.950 -0.197 0.000 2.639 247 F HA 0.322 4.888 4.527 0.065 0.000 0.300 247 F C 0.790 176.383 175.800 -0.344 0.000 1.109 247 F CA -0.284 57.585 58.000 -0.218 0.000 1.335 247 F CB 0.038 38.930 39.000 -0.179 0.000 1.014 247 F HN 0.069 nan 8.300 nan 0.000 0.537 248 R N 0.211 120.445 120.500 -0.443 0.000 3.416 248 R HA -0.142 4.256 4.340 0.096 0.000 0.263 248 R C -1.120 174.689 176.300 -0.818 0.000 1.053 248 R CA 0.129 55.512 56.100 -1.195 0.000 0.705 248 R CB -2.230 27.398 30.300 -1.120 0.000 1.124 248 R HN 0.101 nan 8.270 nan 0.000 0.444 249 V N 1.268 121.008 119.914 -0.290 0.000 2.448 249 V HA 0.426 4.604 4.120 0.096 0.000 0.295 249 V C -0.218 175.903 176.094 0.046 0.000 1.025 249 V CA -0.556 61.707 62.300 -0.062 0.000 0.859 249 V CB 1.581 33.334 31.823 -0.116 0.000 0.988 249 V HN 0.198 nan 8.190 nan 0.000 0.431 250 F N 3.943 123.934 119.950 0.067 0.000 2.388 250 F HA 0.540 5.109 4.527 0.069 0.000 0.358 250 F C 0.461 176.231 175.800 -0.051 0.000 1.122 250 F CA -0.480 57.540 58.000 0.035 0.000 1.056 250 F CB 0.817 39.928 39.000 0.184 0.000 1.155 250 F HN 0.573 nan 8.300 nan 0.000 0.461 251 H N 4.468 123.419 119.070 -0.198 0.000 2.819 251 H HA 0.295 4.932 4.556 0.136 0.000 0.303 251 H C -0.528 174.968 175.328 0.279 0.000 1.058 251 H CA 0.166 56.244 56.048 0.050 0.000 1.471 251 H CB 0.366 30.149 29.762 0.035 0.000 1.480 251 H HN 0.541 nan 8.280 nan 0.000 0.517 252 C N 3.040 122.527 119.300 0.311 0.000 2.455 252 C HA 0.397 4.915 4.460 0.096 0.000 0.320 252 C C 0.460 175.523 174.990 0.121 0.000 1.226 252 C CA -0.946 58.236 59.018 0.274 0.000 1.569 252 C CB 0.896 28.762 27.740 0.211 0.000 2.200 252 C HN 0.944 nan 8.230 nan 0.000 0.491 253 T N 0.286 114.867 114.554 0.045 0.000 2.904 253 T HA 0.266 4.674 4.350 0.096 0.000 0.290 253 T C 0.282 174.826 174.700 -0.259 0.000 1.018 253 T CA -0.118 61.877 62.100 -0.176 0.000 1.075 253 T CB 1.356 69.931 68.868 -0.487 0.000 0.986 253 T HN 0.822 nan 8.240 nan 0.000 0.523 254 Q N 0.228 119.835 119.800 -0.322 0.000 2.280 254 Q HA 0.174 4.572 4.340 0.096 0.000 0.244 254 Q C -0.361 175.303 176.000 -0.561 0.000 0.847 254 Q CA -0.482 55.188 55.803 -0.221 0.000 0.945 254 Q CB 0.328 29.095 28.738 0.049 0.000 1.115 254 Q HN 0.862 nan 8.270 nan 0.000 0.513 255 Y N -1.441 118.446 120.300 -0.687 0.000 2.281 255 Y HA 0.539 5.148 4.550 0.100 0.000 0.337 255 Y C -0.169 175.562 175.900 -0.281 0.000 1.304 255 Y CA -1.237 56.331 58.100 -0.887 0.000 1.465 255 Y CB 0.220 38.317 38.460 -0.605 0.000 1.350 255 Y HN -0.314 nan 8.280 nan 0.000 0.575 256 V N 2.633 122.617 119.914 0.116 0.000 2.547 256 V HA 0.387 4.565 4.120 0.096 0.000 0.299 256 V C 0.034 176.388 176.094 0.433 0.000 1.040 256 V CA -1.441 60.980 62.300 0.202 0.000 0.913 256 V CB 1.400 33.316 31.823 0.154 0.000 0.992 256 V HN 0.913 nan 8.190 nan 0.000 0.449 257 R N 3.133 123.849 120.500 0.360 0.000 2.756 257 R HA 0.096 4.494 4.340 0.096 0.000 0.264 257 R C 0.294 176.819 176.300 0.374 0.000 1.026 257 R CA -0.363 55.966 56.100 0.382 0.000 1.121 257 R CB 0.350 30.777 30.300 0.213 0.000 0.999 257 R HN 0.883 nan 8.270 nan 0.000 0.449 258 H N 1.579 120.775 119.070 0.210 0.000 2.897 258 H HA -0.064 4.549 4.556 0.096 0.000 0.347 258 H C 0.782 176.111 175.328 0.001 0.000 1.068 258 H CA 0.934 56.960 56.048 -0.037 0.000 1.426 258 H CB 1.064 30.672 29.762 -0.256 0.000 1.410 258 H HN 0.881 nan 8.280 nan 0.000 0.597 259 S N 2.038 117.424 115.700 -0.522 0.000 2.469 259 S HA -0.207 4.321 4.470 0.096 0.000 0.238 259 S C 2.162 176.643 174.600 -0.199 0.000 0.998 259 S CA 1.008 59.029 58.200 -0.298 0.000 0.957 259 S CB -0.336 62.698 63.200 -0.276 0.000 0.764 259 S HN 0.677 nan 8.310 nan 0.000 0.514 260 S N 0.784 116.401 115.700 -0.137 0.000 2.399 260 S HA -0.053 4.475 4.470 0.096 0.000 0.231 260 S C 0.521 175.163 174.600 0.070 0.000 1.022 260 S CA 1.027 59.268 58.200 0.068 0.000 0.983 260 S CB -0.383 62.974 63.200 0.261 0.000 0.803 260 S HN 0.508 nan 8.310 nan 0.000 0.480 261 D N 1.325 121.758 120.400 0.054 0.000 2.364 261 D HA 0.351 5.048 4.640 0.096 0.000 0.251 261 D C -2.237 174.033 176.300 -0.051 0.000 1.282 261 D CA -2.008 52.029 54.000 0.062 0.000 0.927 261 D CB 1.845 42.737 40.800 0.153 0.000 1.267 261 D HN 0.047 nan 8.370 nan 0.000 0.531 262 P HA -0.003 nan 4.420 nan 0.000 0.229 262 P C 1.238 178.352 177.300 -0.311 0.000 1.160 262 P CA 0.331 63.211 63.100 -0.367 0.000 0.777 262 P CB 0.102 31.458 31.700 -0.574 0.000 0.814 263 F N -1.356 118.650 119.950 0.093 0.000 2.367 263 F HA 0.126 4.711 4.527 0.097 0.000 0.298 263 F C 1.164 177.108 175.800 0.240 0.000 1.094 263 F CA 0.527 58.602 58.000 0.125 0.000 1.409 263 F CB -0.512 38.561 39.000 0.123 0.000 1.064 263 F HN -0.123 nan 8.300 nan 0.000 0.528 264 Y N -0.631 119.827 120.300 0.263 0.000 2.436 264 Y HA 0.456 5.064 4.550 0.098 0.000 0.327 264 Y C -1.052 174.954 175.900 0.178 0.000 1.138 264 Y CA -1.319 56.930 58.100 0.247 0.000 1.042 264 Y CB 1.551 40.229 38.460 0.364 0.000 1.302 264 Y HN -0.230 nan 8.280 nan 0.000 0.439 265 T N 7.385 121.519 114.554 -0.701 0.000 2.916 265 T HA 0.419 4.826 4.350 0.096 0.000 0.298 265 T C -2.414 171.829 174.700 -0.763 0.000 1.031 265 T CA -1.988 59.783 62.100 -0.547 0.000 0.993 265 T CB 1.744 70.532 68.868 -0.133 0.000 1.045 265 T HN 0.542 nan 8.240 nan 0.000 0.454 266 P HA 0.085 nan 4.420 nan 0.000 0.233 266 P C 0.106 177.410 177.300 0.007 0.000 1.167 266 P CA 0.417 63.462 63.100 -0.092 0.000 0.770 266 P CB 0.318 32.082 31.700 0.106 0.000 0.837 267 E N 1.928 122.141 120.200 0.021 0.000 2.133 267 E HA 0.277 4.684 4.350 0.096 0.000 0.274 267 E C -2.310 174.379 176.600 0.149 0.000 0.930 267 E CA -2.994 53.496 56.400 0.151 0.000 0.770 267 E CB 1.462 31.319 29.700 0.263 0.000 1.104 267 E HN 0.005 nan 8.360 nan 0.000 0.403 268 P HA 0.051 nan 4.420 nan 0.000 0.271 268 P C -1.036 176.361 177.300 0.161 0.000 1.216 268 P CA 0.060 63.213 63.100 0.087 0.000 0.771 268 P CB 0.929 32.690 31.700 0.102 0.000 0.864 269 D N 0.414 120.882 120.400 0.114 0.000 2.727 269 D HA 0.139 4.837 4.640 0.096 0.000 0.264 269 D C 0.739 176.991 176.300 -0.081 0.000 1.101 269 D CA -0.528 53.407 54.000 -0.108 0.000 1.122 269 D CB 0.193 41.066 40.800 0.123 0.000 1.390 269 D HN 0.167 nan 8.370 nan 0.000 0.606 270 T N -0.720 113.720 114.554 -0.190 0.000 2.867 270 T HA -0.067 4.341 4.350 0.096 0.000 0.268 270 T C 1.776 176.517 174.700 0.068 0.000 1.057 270 T CA 1.337 63.379 62.100 -0.098 0.000 1.136 270 T CB -0.551 68.204 68.868 -0.188 0.000 0.874 270 T HN 0.519 nan 8.240 nan 0.000 0.466 271 C N 0.666 120.063 119.300 0.163 0.000 2.413 271 C HA -0.085 4.433 4.460 0.096 0.000 0.276 271 C C 2.441 177.572 174.990 0.236 0.000 1.236 271 C CA 1.245 60.449 59.018 0.311 0.000 1.735 271 C CB -1.540 26.338 27.740 0.230 0.000 2.031 271 C HN 0.766 nan 8.230 nan 0.000 0.474 272 H N 1.549 120.686 119.070 0.110 0.000 2.319 272 H HA -0.117 4.498 4.556 0.098 0.000 0.299 272 H C 2.153 177.576 175.328 0.157 0.000 1.092 272 H CA 2.141 58.246 56.048 0.096 0.000 1.302 272 H CB -0.169 29.646 29.762 0.088 0.000 1.373 272 H HN 0.432 nan 8.280 nan 0.000 0.497 273 E N 0.498 120.725 120.200 0.045 0.000 2.051 273 E HA -0.134 4.274 4.350 0.096 0.000 0.192 273 E C 2.629 179.237 176.600 0.013 0.000 0.991 273 E CA 1.160 57.583 56.400 0.037 0.000 0.799 273 E CB -0.402 29.363 29.700 0.109 0.000 0.748 273 E HN 0.534 nan 8.360 nan 0.000 0.449 274 L N 0.008 121.292 121.223 0.101 0.000 2.095 274 L HA -0.056 4.342 4.340 0.096 0.000 0.204 274 L C 2.512 179.594 176.870 0.353 0.000 1.080 274 L CA 0.708 55.672 54.840 0.207 0.000 0.759 274 L CB -0.217 41.932 42.059 0.150 0.000 0.914 274 L HN 0.041 nan 8.230 nan 0.000 0.439 275 L N -1.409 119.996 121.223 0.302 0.000 2.354 275 L HA 0.134 4.532 4.340 0.096 0.000 0.212 275 L C 2.473 179.427 176.870 0.140 0.000 1.091 275 L CA 0.653 55.672 54.840 0.299 0.000 0.828 275 L CB -0.559 41.670 42.059 0.283 0.000 0.973 275 L HN 0.201 nan 8.230 nan 0.000 0.461 276 G N -1.182 107.576 108.800 -0.070 0.000 2.417 276 G HA2 -0.143 3.875 3.960 0.096 0.000 0.212 276 G HA3 -0.143 3.875 3.960 0.096 0.000 0.212 276 G C 1.426 176.086 174.900 -0.400 0.000 1.187 276 G CA 0.246 45.155 45.100 -0.317 0.000 0.804 276 G HN 0.265 nan 8.290 nan 0.000 0.534 277 H N -0.539 118.352 119.070 -0.299 0.000 2.406 277 H HA 0.144 4.762 4.556 0.104 0.000 0.304 277 H C 2.906 178.022 175.328 -0.353 0.000 1.042 277 H CA 0.769 56.594 56.048 -0.371 0.000 1.360 277 H CB -0.129 29.253 29.762 -0.633 0.000 1.448 277 H HN 0.108 nan 8.280 nan 0.000 0.553 278 V N 2.027 121.857 119.914 -0.139 0.000 2.282 278 V HA -0.192 3.985 4.120 0.096 0.000 0.249 278 V C -0.608 175.377 176.094 -0.181 0.000 1.057 278 V CA 2.127 64.347 62.300 -0.133 0.000 1.032 278 V CB -1.389 30.435 31.823 0.003 0.000 0.645 278 V HN 0.327 nan 8.190 nan 0.000 0.447 279 P HA -0.112 nan 4.420 nan 0.000 0.219 279 P C 1.730 178.827 177.300 -0.339 0.000 1.146 279 P CA 1.374 64.221 63.100 -0.421 0.000 0.808 279 P CB -0.014 31.131 31.700 -0.924 0.000 0.779 280 L N -1.937 119.063 121.223 -0.372 0.000 2.307 280 L HA 0.032 4.430 4.340 0.096 0.000 0.211 280 L C 2.171 178.794 176.870 -0.412 0.000 1.099 280 L CA 0.477 54.971 54.840 -0.578 0.000 0.816 280 L CB -0.614 40.724 42.059 -1.203 0.000 0.952 280 L HN -0.088 nan 8.230 nan 0.000 0.455 281 L N -0.009 121.044 121.223 -0.283 0.000 2.353 281 L HA -0.134 4.263 4.340 0.096 0.000 0.220 281 L C 2.465 179.274 176.870 -0.100 0.000 1.133 281 L CA 0.751 55.443 54.840 -0.246 0.000 0.798 281 L CB -0.552 41.226 42.059 -0.469 0.000 0.922 281 L HN 0.233 nan 8.230 nan 0.000 0.445 282 A N -0.745 122.043 122.820 -0.054 0.000 2.238 282 A HA -0.034 4.344 4.320 0.096 0.000 0.208 282 A C 0.839 178.431 177.584 0.014 0.000 1.177 282 A CA 0.156 52.206 52.037 0.023 0.000 0.804 282 A CB -0.210 18.870 19.000 0.134 0.000 0.823 282 A HN 0.249 nan 8.150 nan 0.000 0.482 283 E N 0.113 120.321 120.200 0.014 0.000 2.115 283 E HA 0.392 4.800 4.350 0.096 0.000 0.282 283 E C -2.044 174.627 176.600 0.118 0.000 0.987 283 E CA -2.497 53.940 56.400 0.062 0.000 0.797 283 E CB 1.201 30.944 29.700 0.071 0.000 1.086 283 E HN 0.005 nan 8.360 nan 0.000 0.397 284 P HA -0.257 nan 4.420 nan 0.000 0.216 284 P C 1.049 178.433 177.300 0.141 0.000 1.157 284 P CA 2.036 65.204 63.100 0.114 0.000 0.880 284 P CB 0.148 31.896 31.700 0.079 0.000 0.791 285 S N -1.886 113.910 115.700 0.160 0.000 2.383 285 S HA -0.183 4.345 4.470 0.096 0.000 0.227 285 S C 1.942 176.633 174.600 0.153 0.000 1.026 285 S CA 0.886 59.193 58.200 0.178 0.000 0.981 285 S CB -1.713 61.628 63.200 0.235 0.000 0.818 285 S HN 0.060 nan 8.310 nan 0.000 0.472 286 F N 2.716 122.617 119.950 -0.082 0.000 2.163 286 F HA 0.232 4.812 4.527 0.088 0.000 0.297 286 F C 2.589 178.384 175.800 -0.008 0.000 1.094 286 F CA 0.714 58.545 58.000 -0.282 0.000 1.290 286 F CB -0.748 37.910 39.000 -0.570 0.000 1.017 286 F HN 0.280 nan 8.300 nan 0.000 0.483 287 A N -0.212 122.735 122.820 0.211 0.000 1.908 287 A HA -0.280 4.098 4.320 0.096 0.000 0.218 287 A C 2.060 179.813 177.584 0.281 0.000 1.181 287 A CA 1.930 54.140 52.037 0.289 0.000 0.627 287 A CB -0.966 18.261 19.000 0.378 0.000 0.818 287 A HN 0.514 nan 8.150 nan 0.000 0.445 288 Q N -1.115 118.792 119.800 0.177 0.000 2.050 288 Q HA -0.156 4.242 4.340 0.096 0.000 0.202 288 Q C 1.729 177.789 176.000 0.100 0.000 0.980 288 Q CA 2.097 57.977 55.803 0.127 0.000 0.840 288 Q CB -0.580 28.226 28.738 0.114 0.000 0.898 288 Q HN 0.615 nan 8.270 nan 0.000 0.424 289 F N 0.254 120.155 119.950 -0.082 0.000 2.095 289 F HA -0.227 4.358 4.527 0.097 0.000 0.298 289 F C 2.099 177.832 175.800 -0.110 0.000 1.104 289 F CA 2.013 59.931 58.000 -0.136 0.000 1.232 289 F CB -0.681 38.140 39.000 -0.299 0.000 0.987 289 F HN 0.051 nan 8.300 nan 0.000 0.475 290 S N -0.057 115.514 115.700 -0.215 0.000 2.356 290 S HA -0.306 4.222 4.470 0.096 0.000 0.223 290 S C 1.992 176.605 174.600 0.023 0.000 1.032 290 S CA 1.444 59.588 58.200 -0.093 0.000 1.005 290 S CB -0.671 62.603 63.200 0.124 0.000 0.867 290 S HN 0.614 nan 8.310 nan 0.000 0.449 291 Q N 0.924 120.783 119.800 0.099 0.000 2.096 291 Q HA -0.188 4.210 4.340 0.096 0.000 0.204 291 Q C 1.915 177.860 176.000 -0.091 0.000 0.982 291 Q CA 1.449 57.251 55.803 -0.001 0.000 0.850 291 Q CB -0.116 28.606 28.738 -0.026 0.000 0.901 291 Q HN 0.600 nan 8.270 nan 0.000 0.422 292 E N 0.069 120.209 120.200 -0.100 0.000 2.150 292 E HA -0.166 4.242 4.350 0.096 0.000 0.193 292 E C 2.023 178.541 176.600 -0.136 0.000 0.985 292 E CA 1.088 57.420 56.400 -0.112 0.000 0.814 292 E CB -0.061 29.595 29.700 -0.073 0.000 0.752 292 E HN 0.483 nan 8.360 nan 0.000 0.466 293 I N 0.725 121.181 120.570 -0.189 0.000 2.179 293 I HA -0.196 4.032 4.170 0.096 0.000 0.242 293 I C 2.602 178.661 176.117 -0.097 0.000 1.088 293 I CA 1.217 62.441 61.300 -0.127 0.000 1.357 293 I CB -0.686 37.247 38.000 -0.112 0.000 1.051 293 I HN 0.152 nan 8.210 nan 0.000 0.409 294 G N 1.350 110.085 108.800 -0.108 0.000 2.459 294 G HA2 -0.222 3.796 3.960 0.096 0.000 0.217 294 G HA3 -0.222 3.796 3.960 0.096 0.000 0.217 294 G C 1.724 176.512 174.900 -0.187 0.000 1.183 294 G CA 0.669 45.686 45.100 -0.140 0.000 0.776 294 G HN 0.257 nan 8.290 nan 0.000 0.552 295 L N 0.761 121.860 121.223 -0.205 0.000 2.012 295 L HA -0.134 4.264 4.340 0.096 0.000 0.210 295 L C 3.432 180.177 176.870 -0.209 0.000 1.073 295 L CA 1.204 55.903 54.840 -0.234 0.000 0.748 295 L CB -0.464 41.474 42.059 -0.202 0.000 0.891 295 L HN 0.317 nan 8.230 nan 0.000 0.431 296 A N -0.206 122.523 122.820 -0.153 0.000 2.024 296 A HA -0.220 4.158 4.320 0.096 0.000 0.220 296 A C 2.493 179.989 177.584 -0.145 0.000 1.164 296 A CA 1.979 53.938 52.037 -0.130 0.000 0.643 296 A CB -0.603 18.353 19.000 -0.074 0.000 0.806 296 A HN 0.550 nan 8.150 nan 0.000 0.451 297 S N -0.634 114.980 115.700 -0.143 0.000 2.461 297 S HA 0.156 4.684 4.470 0.096 0.000 0.228 297 S C 0.688 175.168 174.600 -0.200 0.000 1.005 297 S CA -0.176 57.947 58.200 -0.129 0.000 0.942 297 S CB -0.640 62.508 63.200 -0.087 0.000 0.776 297 S HN 0.378 nan 8.310 nan 0.000 0.514 298 L N 2.514 123.552 121.223 -0.308 0.000 2.562 298 L HA 0.296 4.694 4.340 0.096 0.000 0.271 298 L C 1.592 178.008 176.870 -0.758 0.000 1.167 298 L CA 0.593 55.117 54.840 -0.527 0.000 0.917 298 L CB -0.275 41.386 42.059 -0.663 0.000 1.187 298 L HN 0.577 nan 8.230 nan 0.000 0.482 299 G N 2.530 110.986 108.800 -0.574 0.000 2.166 299 G HA2 -0.301 3.717 3.960 0.096 0.000 0.260 299 G HA3 -0.301 3.717 3.960 0.096 0.000 0.260 299 G C 0.504 175.296 174.900 -0.180 0.000 0.986 299 G CA 0.223 45.123 45.100 -0.334 0.000 0.683 299 G HN 0.920 nan 8.290 nan 0.000 0.527 300 A N 0.121 122.838 122.820 -0.171 0.000 2.346 300 A HA 0.739 5.117 4.320 0.096 0.000 0.252 300 A C 1.262 178.819 177.584 -0.045 0.000 1.089 300 A CA 0.901 52.874 52.037 -0.107 0.000 0.797 300 A CB 0.247 19.185 19.000 -0.103 0.000 1.047 300 A HN 2.036 nan 8.150 nan 0.000 0.494 301 S N 0.140 115.820 115.700 -0.033 0.000 2.580 301 S HA 0.062 4.589 4.470 0.096 0.000 0.266 301 S C 0.726 175.330 174.600 0.007 0.000 1.354 301 S CA 0.211 58.407 58.200 -0.007 0.000 1.008 301 S CB 0.452 63.645 63.200 -0.010 0.000 0.898 301 S HN 0.654 nan 8.310 nan 0.000 0.555 302 E N 1.026 121.240 120.200 0.022 0.000 2.085 302 E HA -0.192 4.215 4.350 0.096 0.000 0.194 302 E C 1.909 178.530 176.600 0.035 0.000 0.994 302 E CA 1.609 58.030 56.400 0.034 0.000 0.801 302 E CB -0.493 29.231 29.700 0.039 0.000 0.743 302 E HN 0.930 nan 8.360 nan 0.000 0.453 303 E N 0.389 120.606 120.200 0.029 0.000 2.051 303 E HA -0.174 4.233 4.350 0.096 0.000 0.192 303 E C 1.992 178.616 176.600 0.040 0.000 0.991 303 E CA 1.071 57.492 56.400 0.035 0.000 0.799 303 E CB -0.017 29.697 29.700 0.024 0.000 0.748 303 E HN 0.183 nan 8.360 nan 0.000 0.449 304 A N 0.452 123.280 122.820 0.014 0.000 1.877 304 A HA -0.152 4.225 4.320 0.096 0.000 0.216 304 A C 2.412 180.019 177.584 0.039 0.000 1.186 304 A CA 1.533 53.572 52.037 0.003 0.000 0.620 304 A CB -0.723 18.252 19.000 -0.042 0.000 0.822 304 A HN 0.229 nan 8.150 nan 0.000 0.443 305 V N 0.005 119.938 119.914 0.031 0.000 2.343 305 V HA -0.330 3.848 4.120 0.096 0.000 0.247 305 V C 2.658 178.798 176.094 0.076 0.000 1.051 305 V CA 2.267 64.593 62.300 0.043 0.000 1.036 305 V CB -0.940 30.902 31.823 0.031 0.000 0.654 305 V HN 0.631 nan 8.190 nan 0.000 0.451 306 Q N -0.261 119.586 119.800 0.079 0.000 2.084 306 Q HA -0.249 4.148 4.340 0.096 0.000 0.202 306 Q C 2.388 178.469 176.000 0.136 0.000 0.978 306 Q CA 1.682 57.542 55.803 0.095 0.000 0.844 306 Q CB -0.203 28.583 28.738 0.080 0.000 0.898 306 Q HN 0.614 nan 8.270 nan 0.000 0.426 307 K N 0.413 120.910 120.400 0.161 0.000 2.057 307 K HA -0.108 4.270 4.320 0.096 0.000 0.206 307 K C 2.123 178.898 176.600 0.292 0.000 1.050 307 K CA 0.955 57.390 56.287 0.247 0.000 0.935 307 K CB -0.102 32.598 32.500 0.333 0.000 0.715 307 K HN 0.131 nan 8.250 nan 0.000 0.439 308 L N 0.536 121.911 121.223 0.253 0.000 2.046 308 L HA -0.190 4.207 4.340 0.096 0.000 0.208 308 L C 2.572 179.588 176.870 0.244 0.000 1.077 308 L CA 1.191 56.178 54.840 0.244 0.000 0.747 308 L CB -0.545 41.600 42.059 0.144 0.000 0.896 308 L HN 0.214 nan 8.230 nan 0.000 0.432 309 A N -0.577 122.360 122.820 0.195 0.000 1.933 309 A HA -0.192 4.186 4.320 0.096 0.000 0.218 309 A C 2.363 180.138 177.584 0.317 0.000 1.175 309 A CA 2.301 54.464 52.037 0.210 0.000 0.628 309 A CB -0.859 18.216 19.000 0.124 0.000 0.814 309 A HN 0.398 nan 8.150 nan 0.000 0.444 310 T N -0.830 113.890 114.554 0.277 0.000 2.777 310 T HA -0.165 4.243 4.350 0.096 0.000 0.266 310 T C 1.918 176.895 174.700 0.462 0.000 1.040 310 T CA 1.516 63.819 62.100 0.337 0.000 1.141 310 T CB -0.660 68.374 68.868 0.278 0.000 0.868 310 T HN 0.573 nan 8.240 nan 0.000 0.444 311 C N 0.622 120.151 119.300 0.382 0.000 2.429 311 C HA -0.064 4.454 4.460 0.096 0.000 0.277 311 C C 2.381 177.631 174.990 0.434 0.000 1.262 311 C CA 0.193 59.463 59.018 0.419 0.000 1.733 311 C CB -1.291 26.664 27.740 0.358 0.000 2.010 311 C HN 0.646 nan 8.230 nan 0.000 0.483 312 Y N 0.373 120.843 120.300 0.284 0.000 2.128 312 Y HA -0.257 4.349 4.550 0.093 0.000 0.284 312 Y C 2.283 178.357 175.900 0.289 0.000 1.154 312 Y CA 1.998 60.254 58.100 0.260 0.000 1.149 312 Y CB -0.660 37.932 38.460 0.219 0.000 0.976 312 Y HN 0.314 nan 8.280 nan 0.000 0.505 313 F N -0.353 119.768 119.950 0.286 0.000 2.126 313 F HA -0.235 4.349 4.527 0.095 0.000 0.299 313 F C 1.279 177.048 175.800 -0.052 0.000 1.096 313 F CA 1.709 59.755 58.000 0.076 0.000 1.255 313 F CB -0.484 38.468 39.000 -0.080 0.000 0.997 313 F HN 0.040 nan 8.300 nan 0.000 0.479 314 F N -0.368 119.808 119.950 0.377 0.000 2.660 314 F HA 0.127 4.713 4.527 0.098 0.000 0.302 314 F C 1.712 177.582 175.800 0.116 0.000 1.103 314 F CA 0.673 58.861 58.000 0.313 0.000 1.340 314 F CB -0.633 38.594 39.000 0.377 0.000 1.048 314 F HN 0.013 nan 8.300 nan 0.000 0.551 315 T N -5.181 109.441 114.554 0.113 0.000 3.463 315 T HA 0.071 4.479 4.350 0.096 0.000 0.203 315 T C 1.778 176.422 174.700 -0.095 0.000 0.955 315 T CA 0.561 62.681 62.100 0.033 0.000 1.230 315 T CB -0.692 68.261 68.868 0.142 0.000 1.392 315 T HN -0.180 nan 8.240 nan 0.000 0.361 316 V N 2.253 122.173 119.914 0.010 0.000 2.332 316 V HA -0.124 4.053 4.120 0.096 0.000 0.248 316 V C 2.788 178.727 176.094 -0.260 0.000 1.055 316 V CA 2.525 64.818 62.300 -0.011 0.000 1.038 316 V CB -0.816 30.767 31.823 -0.399 0.000 0.651 316 V HN 0.528 nan 8.190 nan 0.000 0.450 317 E N -1.024 118.911 120.200 -0.441 0.000 2.102 317 E HA 0.039 4.447 4.350 0.096 0.000 0.190 317 E C 1.233 177.248 176.600 -0.974 0.000 0.971 317 E CA 0.986 57.023 56.400 -0.604 0.000 0.821 317 E CB 0.131 29.491 29.700 -0.567 0.000 0.777 317 E HN 0.618 nan 8.360 nan 0.000 0.460 318 F N -0.870 118.829 119.950 -0.419 0.000 2.817 318 F HA 0.397 4.983 4.527 0.099 0.000 0.319 318 F C 0.662 176.366 175.800 -0.160 0.000 1.136 318 F CA -0.348 57.510 58.000 -0.237 0.000 1.177 318 F CB 1.092 40.004 39.000 -0.147 0.000 1.088 318 F HN -0.055 nan 8.300 nan 0.000 0.520 319 G N 1.589 110.126 108.800 -0.439 0.000 2.483 319 G HA2 0.500 4.518 3.960 0.096 0.000 0.248 319 G HA3 0.500 4.518 3.960 0.096 0.000 0.248 319 G C -0.507 174.031 174.900 -0.604 0.000 1.248 319 G CA -0.183 44.537 45.100 -0.634 0.000 0.838 319 G HN 0.118 nan 8.290 nan 0.000 0.566 320 L N 0.257 121.441 121.223 -0.064 0.000 2.322 320 L HA 0.630 5.027 4.340 0.096 0.000 0.269 320 L C 0.334 177.424 176.870 0.366 0.000 1.012 320 L CA -1.033 53.866 54.840 0.098 0.000 0.815 320 L CB 1.996 44.087 42.059 0.053 0.000 1.295 320 L HN 0.755 nan 8.230 nan 0.000 0.438 321 C N -0.168 119.305 119.300 0.289 0.000 2.971 321 C HA 0.706 5.224 4.460 0.096 0.000 0.310 321 C C -0.384 174.628 174.990 0.037 0.000 1.285 321 C CA -1.286 57.823 59.018 0.151 0.000 1.593 321 C CB 1.605 29.343 27.740 -0.003 0.000 2.076 321 C HN 0.828 nan 8.230 nan 0.000 0.472 322 K N 1.100 121.497 120.400 -0.005 0.000 2.263 322 K HA 0.490 4.867 4.320 0.096 0.000 0.272 322 K C -0.672 175.889 176.600 -0.064 0.000 1.033 322 K CA 0.135 56.407 56.287 -0.026 0.000 0.884 322 K CB 0.570 33.063 32.500 -0.010 0.000 1.107 322 K HN 0.834 nan 8.250 nan 0.000 0.460 323 Q N 3.411 123.171 119.800 -0.067 0.000 2.310 323 Q HA 0.188 4.585 4.340 0.096 0.000 0.270 323 Q C -1.160 174.803 176.000 -0.062 0.000 1.025 323 Q CA -0.763 54.992 55.803 -0.082 0.000 0.772 323 Q CB 1.712 30.390 28.738 -0.100 0.000 1.253 323 Q HN 0.702 nan 8.270 nan 0.000 0.450 324 D N 2.057 122.423 120.400 -0.057 0.000 2.701 324 D HA -0.233 4.465 4.640 0.096 0.000 0.235 324 D C 0.872 177.148 176.300 -0.040 0.000 1.155 324 D CA 1.693 55.667 54.000 -0.044 0.000 0.649 324 D CB -1.079 39.696 40.800 -0.041 0.000 1.050 324 D HN 1.132 nan 8.370 nan 0.000 0.425 325 G N -0.729 108.048 108.800 -0.039 0.000 2.234 325 G HA2 -0.361 3.657 3.960 0.096 0.000 0.260 325 G HA3 -0.361 3.657 3.960 0.096 0.000 0.260 325 G C 0.260 175.137 174.900 -0.039 0.000 0.987 325 G CA 0.637 45.716 45.100 -0.034 0.000 0.625 325 G HN 0.517 nan 8.290 nan 0.000 0.532 326 Q N -0.211 119.562 119.800 -0.046 0.000 2.235 326 Q HA 0.700 5.098 4.340 0.096 0.000 0.256 326 Q C 0.311 176.278 176.000 -0.056 0.000 0.951 326 Q CA -0.768 55.002 55.803 -0.055 0.000 0.890 326 Q CB 1.703 30.404 28.738 -0.062 0.000 1.279 326 Q HN 0.341 nan 8.270 nan 0.000 0.444 327 L N 2.814 123.998 121.223 -0.065 0.000 2.367 327 L HA 0.348 4.746 4.340 0.096 0.000 0.275 327 L C 0.167 176.990 176.870 -0.078 0.000 1.129 327 L CA -0.161 54.644 54.840 -0.059 0.000 0.839 327 L CB 0.124 42.142 42.059 -0.068 0.000 1.133 327 L HN 0.415 nan 8.230 nan 0.000 0.453 328 R N 2.022 122.495 120.500 -0.045 0.000 2.867 328 R HA 0.633 5.031 4.340 0.096 0.000 0.268 328 R C -1.082 175.215 176.300 -0.004 0.000 1.014 328 R CA -0.798 55.277 56.100 -0.042 0.000 0.946 328 R CB 2.397 32.679 30.300 -0.029 0.000 1.208 328 R HN 0.383 nan 8.270 nan 0.000 0.477 329 V N 1.548 121.447 119.914 -0.025 0.000 2.581 329 V HA 0.536 4.714 4.120 0.096 0.000 0.303 329 V C -0.111 175.991 176.094 0.013 0.000 1.041 329 V CA -0.273 61.995 62.300 -0.055 0.000 0.907 329 V CB 1.326 33.055 31.823 -0.158 0.000 0.994 329 V HN 0.811 nan 8.190 nan 0.000 0.442 330 F N 3.436 123.342 119.950 -0.073 0.000 2.784 330 F HA 0.666 5.249 4.527 0.093 0.000 0.323 330 F C 1.050 176.766 175.800 -0.140 0.000 1.085 330 F CA -0.184 57.782 58.000 -0.058 0.000 1.196 330 F CB -0.538 38.586 39.000 0.207 0.000 1.053 330 F HN 0.662 nan 8.300 nan 0.000 0.578 331 G N 1.277 109.688 108.800 -0.648 0.000 2.299 331 G HA2 0.339 4.357 3.960 0.096 0.000 0.256 331 G HA3 0.339 4.357 3.960 0.096 0.000 0.256 331 G C 0.943 175.523 174.900 -0.533 0.000 1.259 331 G CA 0.148 44.873 45.100 -0.625 0.000 0.943 331 G HN 0.556 nan 8.290 nan 0.000 0.479 332 A N 2.984 125.477 122.820 -0.545 0.000 1.940 332 A HA 0.005 4.383 4.320 0.096 0.000 0.219 332 A C 2.634 179.985 177.584 -0.389 0.000 1.176 332 A CA 2.162 53.834 52.037 -0.609 0.000 0.631 332 A CB -0.629 17.619 19.000 -1.254 0.000 0.814 332 A HN 0.956 nan 8.150 nan 0.000 0.446 333 G N -0.528 107.923 108.800 -0.582 0.000 2.443 333 G HA2 -0.075 3.943 3.960 0.096 0.000 0.219 333 G HA3 -0.075 3.943 3.960 0.096 0.000 0.219 333 G C 1.494 176.149 174.900 -0.408 0.000 1.131 333 G CA 0.981 45.676 45.100 -0.676 0.000 0.775 333 G HN 0.453 nan 8.290 nan 0.000 0.547 334 L N -0.420 120.534 121.223 -0.448 0.000 2.127 334 L HA 0.180 4.578 4.340 0.096 0.000 0.203 334 L C 2.631 179.412 176.870 -0.149 0.000 1.080 334 L CA 0.277 55.005 54.840 -0.186 0.000 0.768 334 L CB -0.299 41.636 42.059 -0.207 0.000 0.924 334 L HN 0.122 nan 8.230 nan 0.000 0.444 335 L N -0.229 120.868 121.223 -0.211 0.000 2.456 335 L HA -0.111 4.286 4.340 0.096 0.000 0.224 335 L C 2.305 179.180 176.870 0.008 0.000 1.148 335 L CA 1.042 55.791 54.840 -0.150 0.000 0.825 335 L CB -0.337 41.480 42.059 -0.403 0.000 0.937 335 L HN 0.353 nan 8.230 nan 0.000 0.450 336 S N -3.516 112.187 115.700 0.005 0.000 2.523 336 S HA 0.073 4.600 4.470 0.096 0.000 0.217 336 S C 0.841 175.477 174.600 0.061 0.000 0.996 336 S CA -0.382 57.863 58.200 0.074 0.000 0.921 336 S CB 0.375 63.687 63.200 0.187 0.000 0.829 336 S HN 0.155 nan 8.310 nan 0.000 0.495 337 S N 0.902 116.635 115.700 0.055 0.000 2.520 337 S HA 0.516 5.044 4.470 0.096 0.000 0.324 337 S C 0.877 175.522 174.600 0.075 0.000 1.069 337 S CA -0.816 57.453 58.200 0.116 0.000 1.121 337 S CB -0.083 63.253 63.200 0.226 0.000 0.971 337 S HN 0.373 nan 8.310 nan 0.000 0.463 338 I N 4.081 124.712 120.570 0.102 0.000 2.118 338 I HA -0.252 3.976 4.170 0.096 0.000 0.241 338 I C 2.690 178.853 176.117 0.078 0.000 1.070 338 I CA 1.970 63.315 61.300 0.076 0.000 1.327 338 I CB -0.434 37.710 38.000 0.241 0.000 1.034 338 I HN 0.782 nan 8.210 nan 0.000 0.405 339 S N -0.269 115.552 115.700 0.201 0.000 2.368 339 S HA -0.214 4.314 4.470 0.096 0.000 0.224 339 S C 1.942 176.564 174.600 0.036 0.000 1.029 339 S CA 1.206 59.526 58.200 0.200 0.000 0.988 339 S CB -0.500 62.938 63.200 0.397 0.000 0.838 339 S HN 0.503 nan 8.310 nan 0.000 0.462 340 E N 0.452 120.543 120.200 -0.183 0.000 2.152 340 E HA -0.029 4.379 4.350 0.096 0.000 0.192 340 E C 1.956 178.411 176.600 -0.241 0.000 0.983 340 E CA 0.608 56.630 56.400 -0.630 0.000 0.818 340 E CB -0.144 29.175 29.700 -0.635 0.000 0.758 340 E HN 0.425 nan 8.360 nan 0.000 0.467 341 L N 1.596 122.743 121.223 -0.126 0.000 2.012 341 L HA -0.204 4.194 4.340 0.096 0.000 0.210 341 L C 1.910 178.755 176.870 -0.041 0.000 1.073 341 L CA 1.889 56.664 54.840 -0.108 0.000 0.748 341 L CB -0.243 41.732 42.059 -0.139 0.000 0.891 341 L HN -0.053 nan 8.230 nan 0.000 0.431 342 K N -1.559 118.811 120.400 -0.050 0.000 2.026 342 K HA -0.256 4.122 4.320 0.096 0.000 0.208 342 K C 2.199 178.849 176.600 0.083 0.000 1.048 342 K CA 1.666 57.979 56.287 0.043 0.000 0.929 342 K CB -0.463 32.045 32.500 0.014 0.000 0.713 342 K HN 0.478 nan 8.250 nan 0.000 0.439 343 H N 0.849 119.895 119.070 -0.040 0.000 2.319 343 H HA -0.072 4.541 4.556 0.096 0.000 0.299 343 H C 1.816 177.126 175.328 -0.030 0.000 1.092 343 H CA 1.914 57.962 56.048 -0.001 0.000 1.302 343 H CB -0.177 29.572 29.762 -0.021 0.000 1.373 343 H HN 0.222 nan 8.280 nan 0.000 0.497 344 A N 0.483 123.154 122.820 -0.249 0.000 1.917 344 A HA -0.105 4.273 4.320 0.096 0.000 0.219 344 A C 1.939 179.325 177.584 -0.330 0.000 1.182 344 A CA 1.725 53.452 52.037 -0.517 0.000 0.633 344 A CB -0.557 18.002 19.000 -0.734 0.000 0.819 344 A HN 0.481 nan 8.150 nan 0.000 0.448 345 L N 0.534 121.639 121.223 -0.196 0.000 2.928 345 L HA 0.078 4.476 4.340 0.096 0.000 0.246 345 L C 1.923 178.719 176.870 -0.124 0.000 1.239 345 L CA 0.465 55.197 54.840 -0.180 0.000 1.035 345 L CB 0.062 41.959 42.059 -0.271 0.000 1.360 345 L HN 0.505 nan 8.230 nan 0.000 0.529 346 S N -0.598 115.053 115.700 -0.082 0.000 2.382 346 S HA -0.066 4.461 4.470 0.096 0.000 0.228 346 S C 1.274 175.876 174.600 0.003 0.000 1.027 346 S CA 0.768 58.986 58.200 0.030 0.000 0.991 346 S CB -0.344 62.950 63.200 0.156 0.000 0.823 346 S HN 0.400 nan 8.310 nan 0.000 0.469 347 G N 0.248 108.978 108.800 -0.117 0.000 2.800 347 G HA2 0.540 4.557 3.960 0.096 0.000 0.340 347 G HA3 0.540 4.557 3.960 0.096 0.000 0.340 347 G C -0.535 174.235 174.900 -0.216 0.000 1.089 347 G CA -0.570 44.447 45.100 -0.138 0.000 1.144 347 G HN 0.448 nan 8.290 nan 0.000 0.461 348 H N 1.174 120.182 119.070 -0.103 0.000 2.551 348 H HA 0.412 5.025 4.556 0.096 0.000 0.271 348 H C 1.510 176.803 175.328 -0.058 0.000 0.984 348 H CA 0.500 56.518 56.048 -0.050 0.000 1.164 348 H CB 0.962 30.733 29.762 0.015 0.000 1.437 348 H HN 0.575 nan 8.280 nan 0.000 0.550 349 A N 0.797 123.585 122.820 -0.053 0.000 2.304 349 A HA 0.423 4.801 4.320 0.096 0.000 0.301 349 A C 0.007 177.615 177.584 0.039 0.000 1.132 349 A CA -0.732 51.310 52.037 0.010 0.000 0.819 349 A CB 0.584 19.607 19.000 0.037 0.000 1.094 349 A HN 0.187 nan 8.150 nan 0.000 0.492 350 K N 1.129 121.549 120.400 0.034 0.000 2.298 350 K HA 0.425 4.803 4.320 0.096 0.000 0.280 350 K C -0.516 176.059 176.600 -0.040 0.000 1.032 350 K CA 0.164 56.434 56.287 -0.028 0.000 0.958 350 K CB 0.557 33.015 32.500 -0.071 0.000 0.978 350 K HN 0.955 nan 8.250 nan 0.000 0.472 351 V N 0.227 120.104 119.914 -0.062 0.000 2.735 351 V HA 0.683 4.861 4.120 0.096 0.000 0.310 351 V C -0.846 175.170 176.094 -0.129 0.000 1.061 351 V CA -0.863 61.393 62.300 -0.073 0.000 0.913 351 V CB 1.762 33.584 31.823 -0.003 0.000 1.005 351 V HN 0.748 nan 8.190 nan 0.000 0.428 352 K N 3.189 123.467 120.400 -0.203 0.000 2.443 352 K HA 0.671 5.049 4.320 0.096 0.000 0.251 352 K C -3.037 173.619 176.600 0.094 0.000 0.972 352 K CA -2.017 54.196 56.287 -0.124 0.000 0.833 352 K CB 2.918 35.242 32.500 -0.294 0.000 1.317 352 K HN 0.487 nan 8.250 nan 0.000 0.441 353 P HA 0.030 nan 4.420 nan 0.000 0.276 353 P C -0.843 176.698 177.300 0.400 0.000 1.230 353 P CA -0.316 62.925 63.100 0.235 0.000 0.776 353 P CB 0.249 32.030 31.700 0.135 0.000 0.888 354 F N 3.492 123.606 119.950 0.273 0.000 2.541 354 F HA 0.245 4.831 4.527 0.098 0.000 0.378 354 F C 0.060 175.906 175.800 0.077 0.000 1.068 354 F CA 0.296 58.419 58.000 0.204 0.000 1.199 354 F CB -0.067 39.054 39.000 0.202 0.000 1.091 354 F HN 0.175 nan 8.300 nan 0.000 0.555 355 D N 8.636 128.648 120.400 -0.647 0.000 2.323 355 D HA 0.288 4.986 4.640 0.096 0.000 0.242 355 D C -2.213 173.629 176.300 -0.763 0.000 1.347 355 D CA -1.967 51.667 54.000 -0.610 0.000 0.988 355 D CB 1.814 42.475 40.800 -0.232 0.000 1.314 355 D HN 0.154 nan 8.370 nan 0.000 0.564 356 P HA -0.224 nan 4.420 nan 0.000 0.216 356 P C 1.111 177.848 177.300 -0.938 0.000 1.157 356 P CA 1.940 64.405 63.100 -1.059 0.000 0.880 356 P CB 0.154 31.163 31.700 -1.152 0.000 0.791 357 K N -1.307 118.768 120.400 -0.543 0.000 2.280 357 K HA -0.088 4.290 4.320 0.096 0.000 0.202 357 K C 1.594 178.117 176.600 -0.129 0.000 1.047 357 K CA 1.529 57.724 56.287 -0.154 0.000 0.942 357 K CB -0.721 31.805 32.500 0.044 0.000 0.739 357 K HN 0.127 nan 8.250 nan 0.000 0.457 358 I N 1.410 121.861 120.570 -0.199 0.000 2.729 358 I HA -0.087 4.141 4.170 0.096 0.000 0.256 358 I C 2.021 178.016 176.117 -0.204 0.000 1.115 358 I CA 0.893 62.115 61.300 -0.129 0.000 1.446 358 I CB -0.203 37.760 38.000 -0.063 0.000 1.176 358 I HN 0.087 nan 8.210 nan 0.000 0.446 359 T N 0.516 114.820 114.554 -0.416 0.000 2.737 359 T HA -0.255 4.153 4.350 0.096 0.000 0.269 359 T C 2.051 176.571 174.700 -0.299 0.000 1.040 359 T CA 1.834 63.526 62.100 -0.680 0.000 1.142 359 T CB -0.680 67.711 68.868 -0.796 0.000 0.861 359 T HN 0.648 nan 8.240 nan 0.000 0.456 360 C N 1.207 120.388 119.300 -0.198 0.000 2.449 360 C HA 0.176 4.694 4.460 0.096 0.000 0.283 360 C C 2.054 177.079 174.990 0.058 0.000 1.453 360 C CA -0.124 58.888 59.018 -0.010 0.000 1.779 360 C CB -1.144 26.601 27.740 0.009 0.000 1.779 360 C HN 0.380 nan 8.230 nan 0.000 0.546 361 K N 0.095 120.502 120.400 0.011 0.000 2.367 361 K HA 0.126 4.504 4.320 0.096 0.000 0.194 361 K C 0.793 177.427 176.600 0.057 0.000 1.027 361 K CA 0.050 56.363 56.287 0.043 0.000 1.075 361 K CB -0.021 32.496 32.500 0.029 0.000 0.845 361 K HN 0.458 nan 8.250 nan 0.000 0.529 362 Q N 2.163 121.992 119.800 0.048 0.000 2.314 362 Q HA 0.015 4.412 4.340 0.096 0.000 0.258 362 Q C -0.754 175.381 176.000 0.225 0.000 0.954 362 Q CA 0.036 55.884 55.803 0.075 0.000 0.890 362 Q CB 0.806 29.468 28.738 -0.127 0.000 1.210 362 Q HN 0.089 nan 8.270 nan 0.000 0.410 363 E N 2.733 123.040 120.200 0.177 0.000 2.366 363 E HA 0.055 4.462 4.350 0.096 0.000 0.266 363 E C -0.984 175.758 176.600 0.238 0.000 1.015 363 E CA -0.398 56.094 56.400 0.153 0.000 0.906 363 E CB 0.389 30.138 29.700 0.083 0.000 0.979 363 E HN 0.681 nan 8.360 nan 0.000 0.443 364 C N 6.662 125.961 119.300 -0.002 0.000 2.442 364 C HA 0.242 4.759 4.460 0.096 0.000 0.362 364 C C 0.411 175.235 174.990 -0.277 0.000 1.242 364 C CA -0.731 58.011 59.018 -0.460 0.000 1.741 364 C CB -1.301 25.697 27.740 -1.236 0.000 2.378 364 C HN 0.590 nan 8.230 nan 0.000 0.549 365 L N 5.520 126.711 121.223 -0.054 0.000 2.313 365 L HA 0.274 4.671 4.340 0.096 0.000 0.282 365 L C 0.910 177.835 176.870 0.093 0.000 1.092 365 L CA 0.001 54.857 54.840 0.027 0.000 0.831 365 L CB 0.510 42.606 42.059 0.061 0.000 1.159 365 L HN 0.728 nan 8.230 nan 0.000 0.442 366 I N -1.018 119.603 120.570 0.084 0.000 4.082 366 I HA 0.119 4.347 4.170 0.096 0.000 0.337 366 I C 1.196 177.425 176.117 0.187 0.000 1.352 366 I CA 0.164 61.555 61.300 0.151 0.000 1.097 366 I CB 0.398 38.449 38.000 0.085 0.000 1.048 366 I HN 0.612 nan 8.210 nan 0.000 0.393 367 T N -2.793 111.867 114.554 0.175 0.000 3.087 367 T HA 0.349 4.757 4.350 0.096 0.000 0.283 367 T C 0.628 175.453 174.700 0.209 0.000 0.956 367 T CA 0.509 62.731 62.100 0.204 0.000 0.894 367 T CB -0.414 68.517 68.868 0.105 0.000 1.160 367 T HN 0.416 nan 8.240 nan 0.000 0.532 368 T N -0.945 113.700 114.554 0.152 0.000 2.838 368 T HA 0.727 5.135 4.350 0.096 0.000 0.292 368 T C -0.766 173.972 174.700 0.063 0.000 1.113 368 T CA -0.853 61.220 62.100 -0.044 0.000 1.008 368 T CB 0.858 69.678 68.868 -0.080 0.000 1.259 368 T HN -0.081 nan 8.240 nan 0.000 0.520 369 F N 1.941 121.711 119.950 -0.300 0.000 2.589 369 F HA 0.256 4.841 4.527 0.097 0.000 0.352 369 F C 1.426 177.154 175.800 -0.121 0.000 1.168 369 F CA -0.486 57.412 58.000 -0.170 0.000 1.353 369 F CB -0.200 38.665 39.000 -0.225 0.000 1.116 369 F HN 0.471 nan 8.300 nan 0.000 0.608 370 Q N 1.602 121.411 119.800 0.016 0.000 2.421 370 Q HA 0.020 4.418 4.340 0.096 0.000 0.255 370 Q C 0.704 176.604 176.000 -0.167 0.000 1.013 370 Q CA 0.024 55.731 55.803 -0.159 0.000 0.895 370 Q CB 0.482 28.980 28.738 -0.401 0.000 1.271 370 Q HN 0.478 nan 8.270 nan 0.000 0.460 371 D N -0.222 120.105 120.400 -0.120 0.000 2.289 371 D HA 0.042 4.740 4.640 0.096 0.000 0.207 371 D C -0.043 176.122 176.300 -0.225 0.000 0.966 371 D CA 0.502 54.440 54.000 -0.105 0.000 0.868 371 D CB 0.713 41.486 40.800 -0.045 0.000 0.943 371 D HN 0.159 nan 8.370 nan 0.000 0.514 372 V N -0.075 119.607 119.914 -0.387 0.000 3.012 372 V HA 0.380 4.558 4.120 0.096 0.000 0.307 372 V C -1.957 173.744 176.094 -0.656 0.000 1.166 372 V CA -0.810 61.190 62.300 -0.500 0.000 0.974 372 V CB 1.874 33.399 31.823 -0.496 0.000 1.040 372 V HN -0.089 nan 8.190 nan 0.000 0.428 373 Y N 4.649 124.832 120.300 -0.195 0.000 2.409 373 Y HA 0.691 5.298 4.550 0.095 0.000 0.343 373 Y C -0.461 175.303 175.900 -0.226 0.000 0.973 373 Y CA -0.695 57.377 58.100 -0.047 0.000 1.064 373 Y CB 1.912 40.394 38.460 0.037 0.000 1.207 373 Y HN 0.548 nan 8.280 nan 0.000 0.452 374 F N 1.670 121.793 119.950 0.289 0.000 2.421 374 F HA 0.562 5.147 4.527 0.097 0.000 0.337 374 F C -0.293 175.656 175.800 0.247 0.000 1.105 374 F CA -1.078 57.067 58.000 0.241 0.000 1.049 374 F CB 1.262 40.444 39.000 0.303 0.000 1.139 374 F HN 0.064 nan 8.300 nan 0.000 0.479 375 V N 2.790 122.934 119.914 0.383 0.000 2.347 375 V HA 0.346 4.524 4.120 0.096 0.000 0.280 375 V C -0.196 176.096 176.094 0.329 0.000 1.021 375 V CA -0.631 61.843 62.300 0.290 0.000 0.847 375 V CB 1.115 33.040 31.823 0.170 0.000 0.990 375 V HN 0.788 nan 8.190 nan 0.000 0.444 376 S N 3.411 119.298 115.700 0.311 0.000 2.585 376 S HA 0.315 4.843 4.470 0.096 0.000 0.277 376 S C 0.982 175.638 174.600 0.095 0.000 1.241 376 S CA -0.723 57.614 58.200 0.227 0.000 1.041 376 S CB 1.688 64.948 63.200 0.099 0.000 0.987 376 S HN 0.778 nan 8.310 nan 0.000 0.512 377 E N 1.309 121.548 120.200 0.065 0.000 2.072 377 E HA -0.029 4.378 4.350 0.096 0.000 0.190 377 E C 0.756 177.293 176.600 -0.106 0.000 0.982 377 E CA 0.877 57.275 56.400 -0.004 0.000 0.803 377 E CB 0.075 29.785 29.700 0.016 0.000 0.755 377 E HN 0.712 nan 8.360 nan 0.000 0.453 378 S N -2.154 113.454 115.700 -0.153 0.000 2.611 378 S HA 0.289 4.817 4.470 0.096 0.000 0.268 378 S C 0.452 174.878 174.600 -0.289 0.000 1.156 378 S CA -0.784 57.231 58.200 -0.308 0.000 0.817 378 S CB -0.193 62.882 63.200 -0.208 0.000 1.122 378 S HN 0.040 nan 8.310 nan 0.000 0.466 379 F N 1.128 120.883 119.950 -0.326 0.000 2.134 379 F HA -0.053 4.537 4.527 0.104 0.000 0.299 379 F C 2.440 178.083 175.800 -0.262 0.000 1.097 379 F CA 1.338 59.085 58.000 -0.422 0.000 1.264 379 F CB -0.281 38.554 39.000 -0.276 0.000 1.001 379 F HN 0.608 nan 8.300 nan 0.000 0.479 380 E N 0.472 120.700 120.200 0.047 0.000 2.085 380 E HA -0.244 4.164 4.350 0.096 0.000 0.194 380 E C 1.478 178.112 176.600 0.057 0.000 0.994 380 E CA 1.603 58.038 56.400 0.058 0.000 0.801 380 E CB -0.409 29.315 29.700 0.040 0.000 0.743 380 E HN 0.315 nan 8.360 nan 0.000 0.453 381 D N -0.107 120.308 120.400 0.025 0.000 2.117 381 D HA -0.070 4.628 4.640 0.096 0.000 0.198 381 D C 1.865 178.244 176.300 0.132 0.000 0.982 381 D CA 1.446 55.485 54.000 0.064 0.000 0.828 381 D CB -0.144 40.683 40.800 0.045 0.000 0.967 381 D HN 0.177 nan 8.370 nan 0.000 0.464 382 A N 0.506 123.376 122.820 0.083 0.000 1.933 382 A HA -0.200 4.178 4.320 0.096 0.000 0.218 382 A C 2.103 179.913 177.584 0.376 0.000 1.175 382 A CA 1.683 53.832 52.037 0.187 0.000 0.628 382 A CB -0.625 18.185 19.000 -0.316 0.000 0.814 382 A HN 0.226 nan 8.150 nan 0.000 0.444 383 K N -0.470 120.101 120.400 0.284 0.000 2.026 383 K HA -0.187 4.191 4.320 0.096 0.000 0.208 383 K C 1.852 178.636 176.600 0.306 0.000 1.048 383 K CA 1.575 58.146 56.287 0.474 0.000 0.929 383 K CB -0.137 32.575 32.500 0.354 0.000 0.713 383 K HN 0.424 nan 8.250 nan 0.000 0.439 384 E N 0.946 121.275 120.200 0.214 0.000 2.072 384 E HA -0.168 4.240 4.350 0.096 0.000 0.191 384 E C 1.971 178.675 176.600 0.174 0.000 0.985 384 E CA 1.195 57.691 56.400 0.160 0.000 0.801 384 E CB -0.034 29.734 29.700 0.114 0.000 0.750 384 E HN 0.351 nan 8.360 nan 0.000 0.452 385 K N 0.029 120.552 120.400 0.205 0.000 2.097 385 K HA -0.068 4.310 4.320 0.096 0.000 0.206 385 K C 2.135 178.874 176.600 0.231 0.000 1.049 385 K CA 1.042 57.435 56.287 0.176 0.000 0.933 385 K CB -0.068 32.518 32.500 0.143 0.000 0.717 385 K HN 0.065 nan 8.250 nan 0.000 0.442 386 M N 0.479 120.285 119.600 0.343 0.000 2.175 386 M HA -0.092 4.446 4.480 0.096 0.000 0.264 386 M C 1.934 178.397 176.300 0.271 0.000 1.063 386 M CA 1.462 56.982 55.300 0.367 0.000 1.119 386 M CB -0.723 32.117 32.600 0.400 0.000 1.377 386 M HN 0.100 nan 8.290 nan 0.000 0.415 387 R N 0.590 121.211 120.500 0.201 0.000 2.083 387 R HA -0.202 4.196 4.340 0.096 0.000 0.237 387 R C 2.142 178.507 176.300 0.108 0.000 1.137 387 R CA 1.942 58.118 56.100 0.125 0.000 0.951 387 R CB -0.451 29.910 30.300 0.102 0.000 0.851 387 R HN 0.625 nan 8.270 nan 0.000 0.434 388 E N 0.099 120.376 120.200 0.128 0.000 2.077 388 E HA -0.229 4.179 4.350 0.096 0.000 0.193 388 E C 1.821 178.498 176.600 0.128 0.000 0.989 388 E CA 1.170 57.633 56.400 0.105 0.000 0.800 388 E CB -0.503 29.257 29.700 0.101 0.000 0.746 388 E HN 0.304 nan 8.360 nan 0.000 0.452 389 F N 3.001 122.966 119.950 0.025 0.000 2.146 389 F HA -0.137 4.447 4.527 0.094 0.000 0.298 389 F C 2.406 178.215 175.800 0.014 0.000 1.096 389 F CA 2.199 60.208 58.000 0.015 0.000 1.275 389 F CB -0.639 38.374 39.000 0.021 0.000 1.008 389 F HN 0.159 nan 8.300 nan 0.000 0.480 390 T N -2.267 112.246 114.554 -0.069 0.000 2.915 390 T HA -0.163 4.244 4.350 0.096 0.000 0.269 390 T C 1.932 176.522 174.700 -0.183 0.000 1.071 390 T CA 1.335 63.325 62.100 -0.182 0.000 1.132 390 T CB -0.520 68.323 68.868 -0.043 0.000 0.878 390 T HN 0.282 nan 8.240 nan 0.000 0.479 391 K N 1.227 121.559 120.400 -0.112 0.000 2.097 391 K HA -0.081 4.297 4.320 0.096 0.000 0.206 391 K C 2.672 179.198 176.600 -0.124 0.000 1.049 391 K CA 1.804 58.036 56.287 -0.091 0.000 0.933 391 K CB -0.411 32.063 32.500 -0.043 0.000 0.717 391 K HN 0.673 nan 8.250 nan 0.000 0.442 392 T N -0.877 113.569 114.554 -0.180 0.000 3.085 392 T HA 0.062 4.470 4.350 0.096 0.000 0.263 392 T C 0.968 175.530 174.700 -0.229 0.000 1.127 392 T CA 0.115 62.107 62.100 -0.180 0.000 1.103 392 T CB -0.575 68.198 68.868 -0.159 0.000 0.921 392 T HN 0.254 nan 8.240 nan 0.000 0.510 393 I N 0.000 120.387 120.570 -0.305 0.000 2.984 393 I HA 0.000 4.228 4.170 0.096 0.000 0.288 393 I CA 0.000 61.145 61.300 -0.259 0.000 1.566 393 I CB 0.000 37.778 38.000 -0.370 0.000 1.214 393 I HN 0.000 nan 8.210 nan 0.000 0.494