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 3hf8_1_A DATA FIRST_RESID 104 DATA SEQUENCE SVPWFPKKIS DLDHCANRXX XXXXXXXXXX XXXXDNVYRK 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 0.000 174.636 174.600 0.059 0.000 1.055 104 S CA 0.000 58.227 58.200 0.045 0.000 1.107 104 S CB 0.000 63.228 63.200 0.046 0.000 0.593 105 V N 3.415 123.378 119.914 0.081 0.000 2.394 105 V HA 0.549 4.682 4.120 0.021 0.000 0.282 105 V C -1.867 174.318 176.094 0.152 0.000 1.031 105 V CA -1.282 61.089 62.300 0.119 0.000 0.881 105 V CB 0.818 32.740 31.823 0.166 0.000 0.982 105 V HN 0.845 nan 8.190 nan 0.000 0.451 106 P HA -0.002 nan 4.420 nan 0.000 0.270 106 P C -0.504 176.967 177.300 0.286 0.000 1.223 106 P CA -0.491 62.733 63.100 0.207 0.000 0.785 106 P CB 0.619 32.429 31.700 0.184 0.000 0.923 107 W N 3.640 124.999 121.300 0.099 0.000 2.223 107 W HA 0.310 4.980 4.660 0.016 0.000 0.334 107 W C -0.771 175.851 176.519 0.172 0.000 1.334 107 W CA 0.228 57.597 57.345 0.040 0.000 1.246 107 W CB -0.057 29.401 29.460 -0.004 0.000 1.184 107 W HN 0.339 nan 8.180 nan 0.000 0.563 108 F N 5.099 124.426 119.950 -1.039 0.000 2.631 108 F HA 0.676 5.210 4.527 0.013 0.000 0.308 108 F C -2.571 172.372 175.800 -1.429 0.000 1.097 108 F CA -3.463 53.855 58.000 -1.136 0.000 0.952 108 F CB 0.471 39.213 39.000 -0.429 0.000 1.307 108 F HN 0.118 nan 8.300 nan 0.000 0.450 109 P HA 0.149 nan 4.420 nan 0.000 0.268 109 P C -0.573 176.717 177.300 -0.017 0.000 1.204 109 P CA -0.181 62.676 63.100 -0.406 0.000 0.768 109 P CB 1.530 33.150 31.700 -0.135 0.000 0.842 110 K N 1.618 121.956 120.400 -0.104 0.000 2.367 110 K HA 0.092 4.425 4.320 0.021 0.000 0.195 110 K C 0.881 177.531 176.600 0.082 0.000 1.060 110 K CA 0.645 56.977 56.287 0.074 0.000 1.022 110 K CB 0.597 33.054 32.500 -0.071 0.000 0.894 110 K HN 0.600 nan 8.250 nan 0.000 0.540 111 K N -0.802 119.422 120.400 -0.294 0.000 2.495 111 K HA 0.299 4.632 4.320 0.021 0.000 0.268 111 K C 0.731 176.737 176.600 -0.990 0.000 1.008 111 K CA -0.641 55.359 56.287 -0.478 0.000 0.882 111 K CB 1.178 33.559 32.500 -0.199 0.000 1.443 111 K HN -0.198 nan 8.250 nan 0.000 0.447 112 I N 1.445 121.501 120.570 -0.857 0.000 2.264 112 I HA -0.312 3.871 4.170 0.021 0.000 0.248 112 I C 1.989 177.674 176.117 -0.720 0.000 1.111 112 I CA 2.252 63.053 61.300 -0.832 0.000 1.382 112 I CB 0.051 37.718 38.000 -0.555 0.000 1.060 112 I HN 0.859 nan 8.210 nan 0.000 0.418 113 S N -0.501 114.828 115.700 -0.617 0.000 2.474 113 S HA -0.154 4.328 4.470 0.021 0.000 0.235 113 S C 1.529 175.974 174.600 -0.258 0.000 0.997 113 S CA 1.023 58.986 58.200 -0.394 0.000 0.949 113 S CB -0.482 62.620 63.200 -0.164 0.000 0.766 113 S HN 0.452 nan 8.310 nan 0.000 0.517 114 D N 1.893 122.167 120.400 -0.210 0.000 2.310 114 D HA 0.056 4.709 4.640 0.021 0.000 0.212 114 D C 1.605 177.953 176.300 0.079 0.000 0.965 114 D CA 0.503 54.531 54.000 0.047 0.000 0.879 114 D CB -0.338 40.543 40.800 0.135 0.000 0.921 114 D HN 0.436 nan 8.370 nan 0.000 0.510 115 L N 0.515 121.702 121.223 -0.060 0.000 2.362 115 L HA -0.126 4.227 4.340 0.021 0.000 0.219 115 L C 1.648 178.555 176.870 0.061 0.000 1.134 115 L CA 0.558 55.445 54.840 0.078 0.000 0.807 115 L CB -0.211 41.884 42.059 0.060 0.000 0.927 115 L HN -0.130 nan 8.230 nan 0.000 0.447 116 D N -0.465 119.860 120.400 -0.126 0.000 2.190 116 D HA -0.187 4.465 4.640 0.021 0.000 0.200 116 D C 1.921 178.108 176.300 -0.187 0.000 0.992 116 D CA 1.238 55.122 54.000 -0.194 0.000 0.854 116 D CB -0.130 40.439 40.800 -0.384 0.000 0.936 116 D HN 0.429 nan 8.370 nan 0.000 0.462 117 H N -1.277 117.831 119.070 0.063 0.000 2.547 117 H HA 0.143 4.716 4.556 0.029 0.000 0.266 117 H C 1.790 177.064 175.328 -0.090 0.000 0.988 117 H CA 0.662 56.670 56.048 -0.067 0.000 1.147 117 H CB 0.096 29.730 29.762 -0.213 0.000 1.365 117 H HN 0.374 nan 8.280 nan 0.000 0.589 118 C N -2.127 117.253 119.300 0.134 0.000 3.685 118 C HA 0.610 5.083 4.460 0.021 0.000 0.513 118 C C 2.548 177.601 174.990 0.104 0.000 1.448 118 C CA 0.199 59.294 59.018 0.127 0.000 2.275 118 C CB -0.202 27.690 27.740 0.254 0.000 3.373 118 C HN 0.342 nan 8.230 nan 0.000 0.627 119 A N 1.709 124.611 122.820 0.136 0.000 2.234 119 A HA -0.080 4.253 4.320 0.021 0.000 0.216 119 A C 1.515 179.173 177.584 0.124 0.000 1.167 119 A CA 1.769 53.893 52.037 0.146 0.000 0.698 119 A CB -0.642 18.549 19.000 0.318 0.000 0.779 119 A HN 0.644 nan 8.150 nan 0.000 0.475 120 N N -1.106 117.652 118.700 0.097 0.000 2.236 120 N HA 0.156 4.909 4.740 0.021 0.000 0.196 120 N C 0.459 176.009 175.510 0.066 0.000 1.114 120 N CA 0.076 53.176 53.050 0.083 0.000 0.859 120 N CB 0.196 38.725 38.487 0.070 0.000 0.982 120 N HN 0.339 nan 8.380 nan 0.000 0.493 139 N N -0.456 118.331 118.700 0.145 0.000 2.070 139 N HA 0.029 4.782 4.740 0.021 0.000 0.284 139 N C 1.634 177.210 175.510 0.110 0.000 1.046 139 N CA 0.804 53.920 53.050 0.110 0.000 0.730 139 N CB 0.953 39.484 38.487 0.073 0.000 1.826 139 N HN 0.070 nan 8.380 nan 0.000 0.704 140 V N 1.534 121.521 119.914 0.121 0.000 2.407 140 V HA -0.177 3.955 4.120 0.021 0.000 0.248 140 V C 2.069 178.252 176.094 0.147 0.000 1.055 140 V CA 1.703 64.067 62.300 0.107 0.000 1.049 140 V CB -0.765 31.116 31.823 0.097 0.000 0.662 140 V HN 0.349 nan 8.190 nan 0.000 0.455 141 Y N 0.856 121.212 120.300 0.094 0.000 2.224 141 Y HA -0.216 4.347 4.550 0.022 0.000 0.289 141 Y C 2.731 178.695 175.900 0.106 0.000 1.146 141 Y CA 1.702 59.878 58.100 0.126 0.000 1.182 141 Y CB -0.047 38.527 38.460 0.190 0.000 0.983 141 Y HN 0.084 nan 8.280 nan 0.000 0.524 142 R N 0.082 120.660 120.500 0.130 0.000 2.075 142 R HA -0.123 4.230 4.340 0.021 0.000 0.232 142 R C 2.230 178.530 176.300 -0.000 0.000 1.126 142 R CA 1.571 57.698 56.100 0.046 0.000 0.963 142 R CB -0.135 30.216 30.300 0.084 0.000 0.858 142 R HN 0.300 nan 8.270 nan 0.000 0.435 143 K N -0.107 120.305 120.400 0.019 0.000 2.148 143 K HA -0.146 4.187 4.320 0.021 0.000 0.204 143 K C 2.125 178.730 176.600 0.008 0.000 1.050 143 K CA 0.961 57.256 56.287 0.014 0.000 0.942 143 K CB -0.042 32.465 32.500 0.012 0.000 0.724 143 K HN -0.082 nan 8.250 nan 0.000 0.446 144 R N 1.329 121.819 120.500 -0.016 0.000 2.090 144 R HA -0.005 4.348 4.340 0.021 0.000 0.228 144 R C 2.030 178.396 176.300 0.110 0.000 1.110 144 R CA 1.221 57.322 56.100 0.002 0.000 0.973 144 R CB -0.047 30.258 30.300 0.009 0.000 0.869 144 R HN -0.025 nan 8.270 nan 0.000 0.440 145 R N 0.527 120.997 120.500 -0.050 0.000 2.115 145 R HA -0.033 4.319 4.340 0.021 0.000 0.230 145 R C 1.870 178.211 176.300 0.067 0.000 1.111 145 R CA 0.848 56.927 56.100 -0.035 0.000 0.976 145 R CB -0.310 29.810 30.300 -0.300 0.000 0.870 145 R HN 0.140 nan 8.270 nan 0.000 0.445 146 K N 0.181 120.606 120.400 0.041 0.000 2.097 146 K HA -0.142 4.191 4.320 0.021 0.000 0.205 146 K C 1.986 178.619 176.600 0.056 0.000 1.050 146 K CA 0.930 57.245 56.287 0.045 0.000 0.938 146 K CB -0.353 32.167 32.500 0.033 0.000 0.718 146 K HN 0.159 nan 8.250 nan 0.000 0.442 147 Y N 0.429 120.684 120.300 -0.076 0.000 2.097 147 Y HA -0.255 4.310 4.550 0.024 0.000 0.282 147 Y C 1.967 177.771 175.900 -0.159 0.000 1.152 147 Y CA 1.908 59.905 58.100 -0.171 0.000 1.136 147 Y CB -0.703 37.568 38.460 -0.316 0.000 0.975 147 Y HN -0.042 nan 8.280 nan 0.000 0.498 148 F N 0.032 119.938 119.950 -0.074 0.000 2.146 148 F HA -0.153 4.385 4.527 0.019 0.000 0.298 148 F C 2.652 178.411 175.800 -0.069 0.000 1.096 148 F CA 1.107 59.043 58.000 -0.107 0.000 1.275 148 F CB -0.832 38.256 39.000 0.146 0.000 1.008 148 F HN 0.190 nan 8.300 nan 0.000 0.480 149 A N 0.005 122.924 122.820 0.165 0.000 1.908 149 A HA -0.214 4.119 4.320 0.021 0.000 0.218 149 A C 1.873 179.482 177.584 0.041 0.000 1.181 149 A CA 2.149 54.250 52.037 0.106 0.000 0.627 149 A CB -0.779 18.268 19.000 0.078 0.000 0.818 149 A HN 0.272 nan 8.150 nan 0.000 0.445 150 D N 0.015 120.401 120.400 -0.023 0.000 2.144 150 D HA -0.091 4.562 4.640 0.021 0.000 0.200 150 D C 1.954 178.212 176.300 -0.069 0.000 0.978 150 D CA 0.845 54.817 54.000 -0.047 0.000 0.833 150 D CB -0.337 40.421 40.800 -0.069 0.000 0.961 150 D HN 0.456 nan 8.370 nan 0.000 0.470 151 L N 0.621 121.752 121.223 -0.154 0.000 2.042 151 L HA -0.181 4.172 4.340 0.021 0.000 0.210 151 L C 2.513 179.393 176.870 0.018 0.000 1.076 151 L CA 1.223 55.990 54.840 -0.122 0.000 0.749 151 L CB -0.444 41.479 42.059 -0.226 0.000 0.893 151 L HN -0.003 nan 8.230 nan 0.000 0.432 152 A N -0.429 122.420 122.820 0.048 0.000 1.873 152 A HA -0.204 4.129 4.320 0.021 0.000 0.215 152 A C 2.301 179.962 177.584 0.128 0.000 1.186 152 A CA 1.480 53.573 52.037 0.092 0.000 0.616 152 A CB -0.365 18.698 19.000 0.104 0.000 0.823 152 A HN 0.262 nan 8.150 nan 0.000 0.442 153 M N 0.252 119.906 119.600 0.090 0.000 2.159 153 M HA -0.094 4.399 4.480 0.021 0.000 0.263 153 M C 1.304 177.650 176.300 0.077 0.000 1.063 153 M CA 1.166 56.515 55.300 0.082 0.000 1.110 153 M CB -1.443 31.189 32.600 0.053 0.000 1.374 153 M HN 0.394 nan 8.290 nan 0.000 0.411 154 N N -0.470 118.268 118.700 0.063 0.000 2.457 154 N HA -0.073 4.680 4.740 0.021 0.000 0.180 154 N C 0.299 175.844 175.510 0.058 0.000 1.050 154 N CA 0.162 53.236 53.050 0.040 0.000 0.906 154 N CB -0.265 38.228 38.487 0.010 0.000 0.968 154 N HN 0.339 nan 8.380 nan 0.000 0.445 155 Y N 2.346 122.642 120.300 -0.007 0.000 2.610 155 Y HA 0.016 4.561 4.550 -0.008 0.000 0.332 155 Y C -0.019 175.881 175.900 -0.000 0.000 1.201 155 Y CA 0.212 58.310 58.100 -0.003 0.000 1.465 155 Y CB 0.436 38.903 38.460 0.012 0.000 1.283 155 Y HN -0.269 nan 8.280 nan 0.000 0.563 156 K N 4.970 124.924 120.400 -0.743 0.000 2.371 156 K HA 0.135 4.467 4.320 0.021 0.000 0.251 156 K C -1.293 174.816 176.600 -0.817 0.000 0.934 156 K CA -1.124 54.834 56.287 -0.549 0.000 0.798 156 K CB 1.276 33.605 32.500 -0.284 0.000 1.204 156 K HN 0.871 nan 8.250 nan 0.000 0.427 157 H N 0.129 118.938 119.070 -0.436 0.000 3.140 157 H HA 0.092 4.626 4.556 -0.037 0.000 0.316 157 H C 1.216 176.402 175.328 -0.236 0.000 0.986 157 H CA 2.655 58.559 56.048 -0.240 0.000 1.397 157 H CB 0.209 29.909 29.762 -0.104 0.000 1.377 157 H HN 0.885 nan 8.280 nan 0.000 0.585 158 G N 3.744 112.048 108.800 -0.827 0.000 2.284 158 G HA2 -0.253 3.720 3.960 0.021 0.000 0.216 158 G HA3 -0.253 3.720 3.960 0.021 0.000 0.216 158 G C -0.098 174.615 174.900 -0.311 0.000 1.009 158 G CA 0.033 44.800 45.100 -0.556 0.000 0.625 158 G HN 0.715 nan 8.290 nan 0.000 0.501 159 D N 3.524 123.710 120.400 -0.358 0.000 2.414 159 D HA 0.450 5.103 4.640 0.021 0.000 0.242 159 D C -1.642 174.659 176.300 0.001 0.000 1.129 159 D CA -0.647 53.224 54.000 -0.214 0.000 0.885 159 D CB 0.993 41.577 40.800 -0.359 0.000 1.198 159 D HN 0.265 nan 8.370 nan 0.000 0.437 160 P HA 0.106 nan 4.420 nan 0.000 0.269 160 P C 0.029 177.436 177.300 0.178 0.000 1.209 160 P CA -0.179 62.975 63.100 0.089 0.000 0.776 160 P CB 0.616 32.342 31.700 0.042 0.000 0.876 161 I N 4.222 124.895 120.570 0.172 0.000 2.517 161 I HA 0.084 4.267 4.170 0.021 0.000 0.285 161 I C -1.790 174.377 176.117 0.083 0.000 1.106 161 I CA -1.951 59.427 61.300 0.131 0.000 1.402 161 I CB -0.179 37.821 38.000 0.001 0.000 1.399 161 I HN 0.136 nan 8.210 nan 0.000 0.535 162 P HA -0.022 nan 4.420 nan 0.000 0.260 162 P C -0.774 176.537 177.300 0.018 0.000 1.172 162 P CA 0.253 63.373 63.100 0.034 0.000 0.760 162 P CB 0.288 31.991 31.700 0.006 0.000 0.773 163 K N 1.868 122.275 120.400 0.011 0.000 2.218 163 K HA 0.390 4.722 4.320 0.021 0.000 0.276 163 K C -0.464 176.109 176.600 -0.045 0.000 1.022 163 K CA -0.663 55.625 56.287 0.001 0.000 0.946 163 K CB 0.873 33.378 32.500 0.008 0.000 1.000 163 K HN 0.165 nan 8.250 nan 0.000 0.468 164 V N 2.902 122.744 119.914 -0.119 0.000 2.495 164 V HA 0.120 4.252 4.120 0.021 0.000 0.298 164 V C -0.304 175.559 176.094 -0.385 0.000 1.031 164 V CA -0.855 61.263 62.300 -0.303 0.000 0.871 164 V CB 1.574 33.079 31.823 -0.531 0.000 0.988 164 V HN 0.714 nan 8.190 nan 0.000 0.432 165 E N 4.482 124.520 120.200 -0.271 0.000 2.003 165 E HA 0.287 4.650 4.350 0.021 0.000 0.279 165 E C -0.973 175.501 176.600 -0.211 0.000 1.132 165 E CA -0.068 56.227 56.400 -0.174 0.000 0.888 165 E CB 0.468 30.099 29.700 -0.114 0.000 1.056 165 E HN 0.483 nan 8.360 nan 0.000 0.399 166 F N 1.581 121.536 119.950 0.009 0.000 2.418 166 F HA 0.040 4.577 4.527 0.017 0.000 0.341 166 F C 1.705 177.509 175.800 0.006 0.000 1.120 166 F CA -0.480 57.544 58.000 0.039 0.000 1.232 166 F CB 0.714 39.724 39.000 0.016 0.000 1.175 166 F HN 0.257 nan 8.300 nan 0.000 0.569 167 T N -1.276 113.407 114.554 0.215 0.000 2.813 167 T HA 0.120 4.483 4.350 0.021 0.000 0.297 167 T C 0.984 175.750 174.700 0.109 0.000 1.036 167 T CA -0.637 61.530 62.100 0.112 0.000 1.044 167 T CB 0.830 69.753 68.868 0.091 0.000 0.993 167 T HN 0.715 nan 8.240 nan 0.000 0.535 168 E N 0.100 120.339 120.200 0.065 0.000 2.110 168 E HA -0.187 4.175 4.350 0.021 0.000 0.193 168 E C 2.051 178.685 176.600 0.056 0.000 0.988 168 E CA 1.347 57.778 56.400 0.052 0.000 0.804 168 E CB -0.048 29.672 29.700 0.033 0.000 0.745 168 E HN 0.892 nan 8.360 nan 0.000 0.458 169 E N 1.022 121.257 120.200 0.059 0.000 2.077 169 E HA -0.221 4.142 4.350 0.021 0.000 0.193 169 E C 1.803 178.445 176.600 0.071 0.000 0.989 169 E CA 1.042 57.473 56.400 0.052 0.000 0.800 169 E CB 0.138 29.864 29.700 0.044 0.000 0.746 169 E HN 0.243 nan 8.360 nan 0.000 0.452 170 E N 0.297 120.567 120.200 0.116 0.000 2.051 170 E HA -0.194 4.169 4.350 0.021 0.000 0.192 170 E C 2.188 178.837 176.600 0.081 0.000 0.991 170 E CA 1.403 57.885 56.400 0.138 0.000 0.799 170 E CB -0.104 29.755 29.700 0.265 0.000 0.748 170 E HN 0.359 nan 8.360 nan 0.000 0.449 171 I N 1.055 121.667 120.570 0.069 0.000 2.226 171 I HA -0.281 3.902 4.170 0.021 0.000 0.245 171 I C 2.531 178.715 176.117 0.110 0.000 1.100 171 I CA 1.080 62.409 61.300 0.049 0.000 1.374 171 I CB -0.182 37.833 38.000 0.025 0.000 1.057 171 I HN 0.018 nan 8.210 nan 0.000 0.413 172 K N 0.494 120.937 120.400 0.072 0.000 2.063 172 K HA -0.181 4.152 4.320 0.021 0.000 0.208 172 K C 2.098 178.719 176.600 0.035 0.000 1.048 172 K CA 1.932 58.248 56.287 0.049 0.000 0.928 172 K CB -0.073 32.444 32.500 0.028 0.000 0.713 172 K HN 0.238 nan 8.250 nan 0.000 0.442 173 T N 0.698 115.277 114.554 0.041 0.000 2.708 173 T HA -0.197 4.165 4.350 0.021 0.000 0.266 173 T C 1.194 175.909 174.700 0.025 0.000 1.037 173 T CA 1.317 63.422 62.100 0.009 0.000 1.146 173 T CB -0.399 68.482 68.868 0.022 0.000 0.865 173 T HN 0.495 nan 8.240 nan 0.000 0.435 174 W N 2.169 123.409 121.300 -0.101 0.000 2.318 174 W HA -0.193 4.479 4.660 0.021 0.000 0.313 174 W C 2.251 178.742 176.519 -0.048 0.000 1.221 174 W CA 1.492 58.771 57.345 -0.111 0.000 1.266 174 W CB -1.020 28.316 29.460 -0.206 0.000 1.150 174 W HN 0.352 nan 8.180 nan 0.000 0.496 175 G N 0.488 109.287 108.800 -0.001 0.000 2.446 175 G HA2 -0.317 3.656 3.960 0.021 0.000 0.217 175 G HA3 -0.317 3.656 3.960 0.021 0.000 0.217 175 G C 1.481 176.315 174.900 -0.110 0.000 1.168 175 G CA 2.002 47.066 45.100 -0.060 0.000 0.771 175 G HN 0.333 nan 8.290 nan 0.000 0.551 176 T N 0.743 115.227 114.554 -0.117 0.000 2.674 176 T HA -0.124 4.239 4.350 0.021 0.000 0.265 176 T C 2.570 177.132 174.700 -0.231 0.000 1.039 176 T CA 1.360 63.365 62.100 -0.159 0.000 1.150 176 T CB -0.358 68.394 68.868 -0.192 0.000 0.864 176 T HN 0.062 nan 8.240 nan 0.000 0.427 177 V N 1.009 120.756 119.914 -0.277 0.000 2.255 177 V HA -0.158 3.975 4.120 0.021 0.000 0.247 177 V C 1.991 177.869 176.094 -0.359 0.000 1.051 177 V CA 1.847 63.961 62.300 -0.310 0.000 1.018 177 V CB -0.765 30.892 31.823 -0.278 0.000 0.641 177 V HN 0.414 nan 8.190 nan 0.000 0.445 178 F N 1.133 120.685 119.950 -0.664 0.000 2.095 178 F HA -0.200 4.338 4.527 0.019 0.000 0.298 178 F C 2.735 178.323 175.800 -0.353 0.000 1.104 178 F CA 2.348 59.967 58.000 -0.635 0.000 1.232 178 F CB -0.351 38.104 39.000 -0.908 0.000 0.987 178 F HN -0.060 nan 8.300 nan 0.000 0.475 179 R N 0.640 121.064 120.500 -0.125 0.000 2.073 179 R HA -0.163 4.189 4.340 0.021 0.000 0.234 179 R C 1.972 178.138 176.300 -0.223 0.000 1.134 179 R CA 1.987 58.013 56.100 -0.122 0.000 0.952 179 R CB -0.673 29.610 30.300 -0.028 0.000 0.850 179 R HN 0.296 nan 8.270 nan 0.000 0.433 180 E N 0.882 120.950 120.200 -0.219 0.000 2.072 180 E HA -0.115 4.248 4.350 0.021 0.000 0.190 180 E C 2.250 178.643 176.600 -0.344 0.000 0.982 180 E CA 0.816 57.092 56.400 -0.206 0.000 0.803 180 E CB -0.257 29.379 29.700 -0.106 0.000 0.755 180 E HN 0.388 nan 8.360 nan 0.000 0.453 181 L N 1.318 122.252 121.223 -0.482 0.000 2.083 181 L HA -0.143 4.210 4.340 0.021 0.000 0.209 181 L C 2.124 178.300 176.870 -1.155 0.000 1.083 181 L CA 0.808 55.157 54.840 -0.819 0.000 0.752 181 L CB -0.391 41.184 42.059 -0.806 0.000 0.899 181 L HN 0.089 nan 8.230 nan 0.000 0.433 182 N N 0.233 118.440 118.700 -0.820 0.000 2.364 182 N HA -0.157 4.595 4.740 0.021 0.000 0.183 182 N C 1.660 176.975 175.510 -0.324 0.000 1.022 182 N CA 1.000 53.726 53.050 -0.540 0.000 0.883 182 N CB 0.039 38.224 38.487 -0.504 0.000 0.965 182 N HN 0.407 nan 8.380 nan 0.000 0.438 183 K N 0.434 120.645 120.400 -0.314 0.000 2.211 183 K HA 0.025 4.358 4.320 0.021 0.000 0.203 183 K C 1.896 178.384 176.600 -0.187 0.000 1.050 183 K CA 0.633 56.803 56.287 -0.194 0.000 0.945 183 K CB 0.147 32.551 32.500 -0.159 0.000 0.732 183 K HN 0.153 nan 8.250 nan 0.000 0.451 184 L N -0.921 120.105 121.223 -0.328 0.000 2.253 184 L HA -0.028 4.325 4.340 0.021 0.000 0.205 184 L C 1.917 178.726 176.870 -0.101 0.000 1.078 184 L CA 0.349 54.994 54.840 -0.325 0.000 0.805 184 L CB -0.433 41.254 42.059 -0.620 0.000 0.963 184 L HN 0.045 nan 8.230 nan 0.000 0.459 185 Y N 0.627 120.849 120.300 -0.129 0.000 2.102 185 Y HA -0.199 4.364 4.550 0.023 0.000 0.280 185 Y C -0.068 175.825 175.900 -0.011 0.000 1.178 185 Y CA 1.131 59.178 58.100 -0.089 0.000 1.146 185 Y CB -2.456 35.967 38.460 -0.062 0.000 0.968 185 Y HN 0.195 nan 8.280 nan 0.000 0.504 186 P HA -0.138 nan 4.420 nan 0.000 0.217 186 P C 1.512 178.853 177.300 0.068 0.000 1.148 186 P CA 2.778 65.932 63.100 0.090 0.000 0.828 186 P CB -0.235 31.496 31.700 0.052 0.000 0.783 187 T N -6.894 107.720 114.554 0.100 0.000 3.044 187 T HA 0.092 4.455 4.350 0.021 0.000 0.250 187 T C 1.314 175.979 174.700 -0.057 0.000 1.081 187 T CA 0.568 62.688 62.100 0.033 0.000 1.040 187 T CB -0.586 68.301 68.868 0.033 0.000 0.962 187 T HN 0.124 nan 8.240 nan 0.000 0.506 188 H N 1.246 120.295 119.070 -0.035 0.000 2.594 188 H HA 0.691 5.260 4.556 0.021 0.000 0.274 188 H C 1.231 176.514 175.328 -0.075 0.000 0.982 188 H CA 0.215 56.227 56.048 -0.061 0.000 1.228 188 H CB 0.150 29.868 29.762 -0.072 0.000 1.447 188 H HN 0.504 nan 8.280 nan 0.000 0.485 189 A N 1.138 123.993 122.820 0.058 0.000 2.340 189 A HA 0.376 4.708 4.320 0.021 0.000 0.268 189 A C 0.633 178.195 177.584 -0.036 0.000 1.100 189 A CA -0.251 51.729 52.037 -0.095 0.000 0.803 189 A CB -0.167 18.647 19.000 -0.310 0.000 1.043 189 A HN 0.623 nan 8.150 nan 0.000 0.488 190 C N 1.637 120.924 119.300 -0.022 0.000 2.745 190 C HA 0.365 4.838 4.460 0.021 0.000 0.387 190 C C 1.954 176.950 174.990 0.009 0.000 1.312 190 C CA -0.073 58.940 59.018 -0.008 0.000 2.204 190 C CB -0.256 27.488 27.740 0.007 0.000 2.686 190 C HN 1.076 nan 8.230 nan 0.000 0.705 191 R N 0.973 121.450 120.500 -0.039 0.000 2.096 191 R HA -0.133 4.220 4.340 0.021 0.000 0.235 191 R C 1.474 177.771 176.300 -0.005 0.000 1.127 191 R CA 2.193 58.277 56.100 -0.026 0.000 0.968 191 R CB -0.519 29.748 30.300 -0.055 0.000 0.861 191 R HN 0.846 nan 8.270 nan 0.000 0.440 192 E N 0.497 120.698 120.200 0.002 0.000 2.077 192 E HA -0.201 4.162 4.350 0.021 0.000 0.193 192 E C 1.698 178.314 176.600 0.026 0.000 0.989 192 E CA 1.501 57.929 56.400 0.047 0.000 0.800 192 E CB -0.428 29.383 29.700 0.185 0.000 0.746 192 E HN 0.454 nan 8.360 nan 0.000 0.452 193 Y N 0.957 121.206 120.300 -0.084 0.000 2.097 193 Y HA -0.216 4.346 4.550 0.022 0.000 0.282 193 Y C 1.828 177.616 175.900 -0.186 0.000 1.152 193 Y CA 1.586 59.579 58.100 -0.178 0.000 1.136 193 Y CB -0.127 38.193 38.460 -0.234 0.000 0.975 193 Y HN -0.028 nan 8.280 nan 0.000 0.498 194 L N 0.399 121.667 121.223 0.074 0.000 2.131 194 L HA -0.238 4.114 4.340 0.021 0.000 0.210 194 L C 2.585 179.413 176.870 -0.070 0.000 1.092 194 L CA 1.700 56.545 54.840 0.008 0.000 0.759 194 L CB -0.553 41.535 42.059 0.049 0.000 0.903 194 L HN 0.211 nan 8.230 nan 0.000 0.435 195 K N 0.151 120.514 120.400 -0.061 0.000 2.097 195 K HA -0.151 4.182 4.320 0.021 0.000 0.205 195 K C 1.700 178.252 176.600 -0.080 0.000 1.050 195 K CA 1.329 57.584 56.287 -0.052 0.000 0.938 195 K CB 0.108 32.592 32.500 -0.026 0.000 0.718 195 K HN 0.337 nan 8.250 nan 0.000 0.442 196 N N 0.687 119.298 118.700 -0.148 0.000 2.415 196 N HA -0.081 4.672 4.740 0.021 0.000 0.176 196 N C 1.607 176.953 175.510 -0.273 0.000 1.042 196 N CA 0.268 53.225 53.050 -0.155 0.000 0.902 196 N CB 0.035 38.429 38.487 -0.156 0.000 0.986 196 N HN 0.083 nan 8.380 nan 0.000 0.447 197 L N 2.245 123.230 121.223 -0.397 0.000 2.042 197 L HA -0.060 4.293 4.340 0.021 0.000 0.210 197 L C -0.841 175.861 176.870 -0.282 0.000 1.076 197 L CA 2.032 56.605 54.840 -0.445 0.000 0.749 197 L CB -1.411 40.382 42.059 -0.443 0.000 0.893 197 L HN 0.063 nan 8.230 nan 0.000 0.432 198 P HA -0.120 nan 4.420 nan 0.000 0.219 198 P C 1.927 179.156 177.300 -0.119 0.000 1.150 198 P CA 0.812 63.850 63.100 -0.104 0.000 0.814 198 P CB 0.011 31.676 31.700 -0.058 0.000 0.787 199 L N -1.209 119.960 121.223 -0.090 0.000 2.083 199 L HA -0.121 4.232 4.340 0.021 0.000 0.209 199 L C 2.309 179.067 176.870 -0.186 0.000 1.083 199 L CA 1.716 56.566 54.840 0.016 0.000 0.752 199 L CB -1.740 40.482 42.059 0.272 0.000 0.899 199 L HN 0.069 nan 8.230 nan 0.000 0.433 200 L N -1.433 119.506 121.223 -0.473 0.000 2.156 200 L HA -0.128 4.225 4.340 0.021 0.000 0.208 200 L C 2.596 179.238 176.870 -0.381 0.000 1.095 200 L CA 0.553 54.941 54.840 -0.755 0.000 0.770 200 L CB -0.383 40.891 42.059 -1.307 0.000 0.914 200 L HN 0.157 nan 8.230 nan 0.000 0.439 201 S N -0.055 115.515 115.700 -0.217 0.000 2.368 201 S HA -0.211 4.272 4.470 0.021 0.000 0.225 201 S C 1.952 176.514 174.600 -0.064 0.000 1.030 201 S CA 1.651 59.849 58.200 -0.003 0.000 0.999 201 S CB -0.066 63.164 63.200 0.050 0.000 0.844 201 S HN 0.281 nan 8.310 nan 0.000 0.459 202 K N 0.473 120.769 120.400 -0.174 0.000 2.057 202 K HA -0.039 4.293 4.320 0.021 0.000 0.206 202 K C 1.365 177.758 176.600 -0.345 0.000 1.050 202 K CA 1.670 57.762 56.287 -0.325 0.000 0.935 202 K CB -0.361 31.819 32.500 -0.534 0.000 0.715 202 K HN 0.506 nan 8.250 nan 0.000 0.439 203 Y N -1.861 118.416 120.300 -0.040 0.000 2.498 203 Y HA 0.165 4.730 4.550 0.025 0.000 0.259 203 Y C 1.399 177.291 175.900 -0.013 0.000 1.086 203 Y CA -0.329 57.774 58.100 0.005 0.000 1.287 203 Y CB 0.755 39.282 38.460 0.112 0.000 1.146 203 Y HN 0.083 nan 8.280 nan 0.000 0.523 204 C N -0.441 118.901 119.300 0.070 0.000 3.336 204 C HA 0.495 4.968 4.460 0.021 0.000 0.291 204 C C 1.621 176.688 174.990 0.128 0.000 1.363 204 C CA 0.240 59.318 59.018 0.101 0.000 1.737 204 C CB -0.225 27.561 27.740 0.077 0.000 2.274 204 C HN 0.764 nan 8.230 nan 0.000 0.663 205 G N 0.583 109.442 108.800 0.099 0.000 2.160 205 G HA2 -0.281 3.692 3.960 0.021 0.000 0.244 205 G HA3 -0.281 3.692 3.960 0.021 0.000 0.244 205 G C -0.289 174.616 174.900 0.009 0.000 1.022 205 G CA -0.303 44.813 45.100 0.027 0.000 0.741 205 G HN 0.549 nan 8.290 nan 0.000 0.508 206 Y N 1.086 121.340 120.300 -0.077 0.000 2.730 206 Y HA 0.456 5.016 4.550 0.016 0.000 0.354 206 Y C 1.395 177.186 175.900 -0.182 0.000 1.139 206 Y CA 0.260 58.342 58.100 -0.030 0.000 1.516 206 Y CB 0.259 38.819 38.460 0.167 0.000 1.204 206 Y HN 0.306 nan 8.280 nan 0.000 0.520 207 R N 1.641 121.962 120.500 -0.297 0.000 2.774 207 R HA 0.220 4.573 4.340 0.021 0.000 0.272 207 R C 0.730 176.732 176.300 -0.497 0.000 1.000 207 R CA -0.955 54.919 56.100 -0.377 0.000 0.906 207 R CB 1.652 31.877 30.300 -0.124 0.000 1.227 207 R HN 0.543 nan 8.270 nan 0.000 0.468 208 E N 0.798 120.785 120.200 -0.356 0.000 2.160 208 E HA -0.227 4.135 4.350 0.021 0.000 0.195 208 E C 0.518 177.159 176.600 0.068 0.000 0.991 208 E CA 1.814 58.157 56.400 -0.095 0.000 0.810 208 E CB 0.074 29.820 29.700 0.076 0.000 0.742 208 E HN 0.518 nan 8.360 nan 0.000 0.466 209 D N -0.496 119.912 120.400 0.014 0.000 2.340 209 D HA 0.010 4.663 4.640 0.021 0.000 0.217 209 D C -0.324 175.949 176.300 -0.046 0.000 1.081 209 D CA -0.065 53.944 54.000 0.015 0.000 0.842 209 D CB -0.075 40.727 40.800 0.002 0.000 0.934 209 D HN -0.067 nan 8.370 nan 0.000 0.511 210 N N -0.054 118.571 118.700 -0.124 0.000 2.397 210 N HA 0.318 5.071 4.740 0.021 0.000 0.291 210 N C -1.604 173.470 175.510 -0.726 0.000 1.065 210 N CA -0.561 52.316 53.050 -0.289 0.000 0.884 210 N CB 1.693 40.062 38.487 -0.198 0.000 1.551 210 N HN -0.079 nan 8.380 nan 0.000 0.487 211 I N 3.916 123.940 120.570 -0.909 0.000 2.312 211 I HA 0.333 4.516 4.170 0.021 0.000 0.291 211 I C -1.847 173.727 176.117 -0.904 0.000 1.031 211 I CA -1.872 58.534 61.300 -1.491 0.000 1.293 211 I CB 1.068 38.105 38.000 -1.605 0.000 1.403 211 I HN 0.382 nan 8.210 nan 0.000 0.484 212 P HA -0.006 nan 4.420 nan 0.000 0.267 212 P C -0.875 176.253 177.300 -0.287 0.000 1.200 212 P CA -0.167 62.609 63.100 -0.539 0.000 0.772 212 P CB 0.399 31.668 31.700 -0.718 0.000 0.855 213 Q N 1.695 121.437 119.800 -0.096 0.000 2.243 213 Q HA 0.214 4.566 4.340 0.021 0.000 0.252 213 Q C 1.390 177.402 176.000 0.020 0.000 0.909 213 Q CA -0.505 55.308 55.803 0.017 0.000 0.922 213 Q CB 1.165 29.929 28.738 0.043 0.000 1.215 213 Q HN 0.445 nan 8.270 nan 0.000 0.427 214 L N 1.110 122.358 121.223 0.041 0.000 2.042 214 L HA -0.275 4.077 4.340 0.021 0.000 0.210 214 L C 2.124 179.024 176.870 0.050 0.000 1.076 214 L CA 1.483 56.345 54.840 0.038 0.000 0.749 214 L CB -0.235 41.840 42.059 0.025 0.000 0.893 214 L HN 0.680 nan 8.230 nan 0.000 0.432 215 E N 0.684 120.914 120.200 0.050 0.000 2.058 215 E HA -0.243 4.120 4.350 0.021 0.000 0.194 215 E C 1.715 178.361 176.600 0.078 0.000 0.997 215 E CA 1.796 58.232 56.400 0.061 0.000 0.801 215 E CB -0.062 29.672 29.700 0.057 0.000 0.746 215 E HN 0.373 nan 8.360 nan 0.000 0.450 216 D N -0.309 120.137 120.400 0.076 0.000 2.097 216 D HA -0.152 4.501 4.640 0.021 0.000 0.195 216 D C 2.107 178.495 176.300 0.146 0.000 0.989 216 D CA 2.105 56.165 54.000 0.100 0.000 0.827 216 D CB -0.526 40.322 40.800 0.080 0.000 0.966 216 D HN 0.350 nan 8.370 nan 0.000 0.456 217 V N -0.986 119.007 119.914 0.132 0.000 2.427 217 V HA -0.144 3.989 4.120 0.021 0.000 0.248 217 V C 2.403 178.623 176.094 0.209 0.000 1.051 217 V CA 1.919 64.324 62.300 0.175 0.000 1.048 217 V CB -0.717 31.194 31.823 0.148 0.000 0.666 217 V HN 0.040 nan 8.190 nan 0.000 0.456 218 S N 1.328 117.118 115.700 0.150 0.000 2.359 218 S HA -0.236 4.247 4.470 0.021 0.000 0.224 218 S C 1.991 176.676 174.600 0.142 0.000 1.035 218 S CA 2.141 60.427 58.200 0.142 0.000 1.018 218 S CB -0.711 62.551 63.200 0.103 0.000 0.876 218 S HN 0.750 nan 8.310 nan 0.000 0.448 219 N N 0.483 119.261 118.700 0.130 0.000 2.166 219 N HA -0.079 4.674 4.740 0.021 0.000 0.186 219 N C 1.446 177.020 175.510 0.106 0.000 1.019 219 N CA 1.155 54.265 53.050 0.100 0.000 0.856 219 N CB -0.684 37.853 38.487 0.084 0.000 0.993 219 N HN 0.539 nan 8.380 nan 0.000 0.426 220 F N 1.668 121.630 119.950 0.019 0.000 2.134 220 F HA -0.049 4.489 4.527 0.017 0.000 0.299 220 F C 2.079 177.883 175.800 0.007 0.000 1.097 220 F CA 1.066 59.064 58.000 -0.003 0.000 1.264 220 F CB -0.216 38.797 39.000 0.021 0.000 1.001 220 F HN -0.072 nan 8.300 nan 0.000 0.479 221 L N 0.049 121.367 121.223 0.158 0.000 2.093 221 L HA -0.191 4.162 4.340 0.021 0.000 0.208 221 L C 2.444 179.334 176.870 0.033 0.000 1.085 221 L CA 1.274 56.171 54.840 0.095 0.000 0.755 221 L CB -0.657 41.534 42.059 0.220 0.000 0.904 221 L HN 0.063 nan 8.230 nan 0.000 0.435 222 K N 0.357 120.783 120.400 0.043 0.000 2.063 222 K HA -0.234 4.099 4.320 0.021 0.000 0.208 222 K C 1.958 178.535 176.600 -0.038 0.000 1.048 222 K CA 1.995 58.296 56.287 0.023 0.000 0.928 222 K CB -0.109 32.408 32.500 0.029 0.000 0.713 222 K HN 0.533 nan 8.250 nan 0.000 0.442 223 E N 0.297 120.430 120.200 -0.110 0.000 2.216 223 E HA -0.112 4.250 4.350 0.021 0.000 0.192 223 E C 1.943 178.435 176.600 -0.180 0.000 0.988 223 E CA 0.440 56.749 56.400 -0.152 0.000 0.834 223 E CB 0.051 29.635 29.700 -0.195 0.000 0.772 223 E HN 0.131 nan 8.360 nan 0.000 0.479 224 R N 0.522 120.876 120.500 -0.243 0.000 2.057 224 R HA 0.018 4.371 4.340 0.021 0.000 0.224 224 R C 1.842 178.100 176.300 -0.070 0.000 1.136 224 R CA 1.948 57.916 56.100 -0.221 0.000 0.968 224 R CB -0.046 30.039 30.300 -0.358 0.000 0.863 224 R HN 0.420 nan 8.270 nan 0.000 0.433 225 T N -4.877 109.680 114.554 0.005 0.000 3.087 225 T HA 0.254 4.617 4.350 0.021 0.000 0.283 225 T C 1.104 175.879 174.700 0.126 0.000 0.956 225 T CA 0.463 62.624 62.100 0.101 0.000 0.894 225 T CB 1.215 70.202 68.868 0.199 0.000 1.160 225 T HN 0.369 nan 8.240 nan 0.000 0.532 226 G N 1.159 110.004 108.800 0.075 0.000 2.184 226 G HA2 -0.247 3.726 3.960 0.021 0.000 0.264 226 G HA3 -0.247 3.726 3.960 0.021 0.000 0.264 226 G C -0.097 174.822 174.900 0.031 0.000 0.975 226 G CA -0.124 44.998 45.100 0.037 0.000 0.642 226 G HN 0.557 nan 8.290 nan 0.000 0.536 227 F N 2.139 122.112 119.950 0.039 0.000 2.459 227 F HA 0.517 5.108 4.527 0.106 0.000 0.346 227 F C 1.196 177.036 175.800 0.067 0.000 1.128 227 F CA 0.906 58.946 58.000 0.067 0.000 1.268 227 F CB 1.329 40.382 39.000 0.087 0.000 1.161 227 F HN 0.387 nan 8.300 nan 0.000 0.583 228 S N 3.064 118.891 115.700 0.212 0.000 2.661 228 S HA 0.793 5.276 4.470 0.021 0.000 0.285 228 S C -0.989 173.727 174.600 0.192 0.000 1.138 228 S CA -0.957 57.345 58.200 0.170 0.000 0.855 228 S CB 1.773 65.033 63.200 0.099 0.000 1.136 228 S HN 0.442 nan 8.310 nan 0.000 0.484 229 I N 0.775 121.419 120.570 0.124 0.000 2.603 229 I HA 0.619 4.801 4.170 0.021 0.000 0.300 229 I C -0.178 175.905 176.117 -0.056 0.000 1.017 229 I CA -0.778 60.570 61.300 0.079 0.000 1.098 229 I CB 2.189 40.242 38.000 0.088 0.000 1.279 229 I HN 0.788 nan 8.210 nan 0.000 0.437 230 R N 7.228 127.632 120.500 -0.160 0.000 2.532 230 R HA 0.508 4.861 4.340 0.021 0.000 0.297 230 R C -2.842 173.294 176.300 -0.274 0.000 0.984 230 R CA -1.595 54.294 56.100 -0.351 0.000 0.884 230 R CB 2.088 32.176 30.300 -0.353 0.000 1.182 230 R HN 0.200 nan 8.270 nan 0.000 0.442 231 P HA 0.007 nan 4.420 nan 0.000 0.271 231 P C -1.028 176.266 177.300 -0.010 0.000 1.216 231 P CA -0.217 62.785 63.100 -0.163 0.000 0.776 231 P CB 1.497 33.074 31.700 -0.206 0.000 0.881 232 V N 2.659 122.627 119.914 0.090 0.000 2.709 232 V HA 0.472 4.604 4.120 0.021 0.000 0.308 232 V C 1.148 177.335 176.094 0.154 0.000 1.062 232 V CA -0.305 62.092 62.300 0.162 0.000 0.901 232 V CB 1.746 33.712 31.823 0.238 0.000 1.003 232 V HN 0.634 nan 8.190 nan 0.000 0.425 233 A N 4.181 127.094 122.820 0.154 0.000 1.968 233 A HA 0.564 4.897 4.320 0.021 0.000 0.217 233 A C 1.141 178.838 177.584 0.188 0.000 1.169 233 A CA 1.531 53.666 52.037 0.163 0.000 0.638 233 A CB -0.397 18.677 19.000 0.123 0.000 0.812 233 A HN 1.585 nan 8.150 nan 0.000 0.446 234 G N -2.852 106.045 108.800 0.162 0.000 2.604 234 G HA2 0.416 4.389 3.960 0.021 0.000 0.242 234 G HA3 0.416 4.389 3.960 0.021 0.000 0.242 234 G C -1.409 173.549 174.900 0.098 0.000 1.208 234 G CA -0.637 44.544 45.100 0.136 0.000 0.912 234 G HN -0.032 nan 8.290 nan 0.000 0.502 235 Y N 0.813 121.183 120.300 0.117 0.000 2.442 235 Y HA 0.502 5.065 4.550 0.021 0.000 0.330 235 Y C 1.013 176.948 175.900 0.059 0.000 1.129 235 Y CA 0.234 58.379 58.100 0.075 0.000 1.365 235 Y CB 0.657 39.154 38.460 0.061 0.000 1.233 235 Y HN 0.220 nan 8.280 nan 0.000 0.529 236 L N 2.860 124.215 121.223 0.220 0.000 2.375 236 L HA 0.406 4.759 4.340 0.021 0.000 0.268 236 L C 0.343 177.291 176.870 0.130 0.000 1.058 236 L CA -1.031 53.892 54.840 0.138 0.000 0.803 236 L CB 1.265 43.368 42.059 0.073 0.000 1.212 236 L HN 0.675 nan 8.230 nan 0.000 0.451 237 S N 0.680 116.438 115.700 0.097 0.000 2.568 237 S HA 0.096 4.578 4.470 0.021 0.000 0.282 237 S C -1.936 172.720 174.600 0.094 0.000 1.338 237 S CA -0.920 57.328 58.200 0.080 0.000 1.045 237 S CB 0.662 63.908 63.200 0.077 0.000 0.873 237 S HN 0.416 nan 8.310 nan 0.000 0.516 238 P HA -0.168 nan 4.420 nan 0.000 0.216 238 P C 1.683 179.036 177.300 0.089 0.000 1.150 238 P CA 1.260 64.408 63.100 0.079 0.000 0.843 238 P CB 0.012 31.748 31.700 0.060 0.000 0.787 239 R N -0.093 120.455 120.500 0.080 0.000 2.083 239 R HA -0.164 4.189 4.340 0.021 0.000 0.237 239 R C 1.684 178.037 176.300 0.087 0.000 1.137 239 R CA 2.041 58.188 56.100 0.077 0.000 0.951 239 R CB -0.698 29.657 30.300 0.092 0.000 0.851 239 R HN 0.098 nan 8.270 nan 0.000 0.434 240 D N -0.242 120.221 120.400 0.104 0.000 2.117 240 D HA -0.166 4.487 4.640 0.021 0.000 0.198 240 D C 1.633 177.934 176.300 0.000 0.000 0.982 240 D CA 1.004 55.056 54.000 0.088 0.000 0.828 240 D CB -0.367 40.483 40.800 0.084 0.000 0.967 240 D HN 0.177 nan 8.370 nan 0.000 0.464 241 F N 1.535 121.401 119.950 -0.139 0.000 2.069 241 F HA -0.162 4.395 4.527 0.049 0.000 0.298 241 F C 2.231 177.941 175.800 -0.151 0.000 1.113 241 F CA 1.263 59.141 58.000 -0.205 0.000 1.214 241 F CB -0.272 38.605 39.000 -0.206 0.000 0.978 241 F HN -0.121 nan 8.300 nan 0.000 0.474 242 L N -0.194 121.018 121.223 -0.018 0.000 2.083 242 L HA -0.216 4.137 4.340 0.021 0.000 0.209 242 L C 2.731 179.544 176.870 -0.096 0.000 1.083 242 L CA 1.358 56.138 54.840 -0.100 0.000 0.752 242 L CB -1.116 40.917 42.059 -0.044 0.000 0.899 242 L HN 0.328 nan 8.230 nan 0.000 0.433 243 S N 0.206 115.888 115.700 -0.030 0.000 2.383 243 S HA -0.169 4.314 4.470 0.021 0.000 0.229 243 S C 2.084 176.746 174.600 0.104 0.000 1.030 243 S CA 1.225 59.446 58.200 0.035 0.000 1.002 243 S CB -1.070 62.188 63.200 0.096 0.000 0.829 243 S HN 0.447 nan 8.310 nan 0.000 0.467 244 G N 1.954 110.789 108.800 0.059 0.000 2.418 244 G HA2 -0.036 3.936 3.960 0.021 0.000 0.217 244 G HA3 -0.036 3.936 3.960 0.021 0.000 0.217 244 G C 1.480 176.374 174.900 -0.010 0.000 1.158 244 G CA 0.906 46.064 45.100 0.096 0.000 0.771 244 G HN 0.529 nan 8.290 nan 0.000 0.545 245 L N 0.758 121.911 121.223 -0.116 0.000 2.127 245 L HA -0.108 4.245 4.340 0.021 0.000 0.211 245 L C 3.376 180.168 176.870 -0.130 0.000 1.089 245 L CA 0.882 55.692 54.840 -0.050 0.000 0.757 245 L CB -0.492 41.559 42.059 -0.014 0.000 0.899 245 L HN 0.315 nan 8.230 nan 0.000 0.434 246 A N -0.031 122.674 122.820 -0.192 0.000 2.024 246 A HA -0.183 4.150 4.320 0.021 0.000 0.220 246 A C 1.623 178.820 177.584 -0.644 0.000 1.164 246 A CA 1.575 53.360 52.037 -0.420 0.000 0.643 246 A CB -0.620 18.059 19.000 -0.533 0.000 0.806 246 A HN 0.435 nan 8.150 nan 0.000 0.451 247 F N -1.336 118.504 119.950 -0.183 0.000 2.647 247 F HA 0.333 4.843 4.527 -0.029 0.000 0.300 247 F C 0.795 176.390 175.800 -0.342 0.000 1.106 247 F CA -0.278 57.596 58.000 -0.210 0.000 1.313 247 F CB 0.146 39.047 39.000 -0.166 0.000 1.007 247 F HN 0.070 nan 8.300 nan 0.000 0.536 248 R N 0.159 120.391 120.500 -0.446 0.000 3.422 248 R HA -0.135 4.218 4.340 0.021 0.000 0.267 248 R C -1.140 174.651 176.300 -0.848 0.000 1.074 248 R CA 0.152 55.514 56.100 -1.230 0.000 0.718 248 R CB -2.259 27.341 30.300 -1.166 0.000 1.157 248 R HN 0.084 nan 8.270 nan 0.000 0.440 249 V N 1.318 121.052 119.914 -0.299 0.000 2.384 249 V HA 0.411 4.544 4.120 0.021 0.000 0.287 249 V C -0.164 175.950 176.094 0.034 0.000 1.020 249 V CA -0.519 61.732 62.300 -0.081 0.000 0.850 249 V CB 1.490 33.236 31.823 -0.128 0.000 0.987 249 V HN 0.185 nan 8.190 nan 0.000 0.436 250 F N 3.988 123.973 119.950 0.058 0.000 2.411 250 F HA 0.534 5.058 4.527 -0.005 0.000 0.352 250 F C 0.484 176.229 175.800 -0.090 0.000 1.123 250 F CA -0.460 57.553 58.000 0.022 0.000 1.044 250 F CB 0.810 39.908 39.000 0.163 0.000 1.135 250 F HN 0.566 nan 8.300 nan 0.000 0.461 251 H N 4.512 123.416 119.070 -0.276 0.000 2.878 251 H HA 0.293 4.883 4.556 0.057 0.000 0.290 251 H C -0.547 174.916 175.328 0.225 0.000 1.065 251 H CA 0.113 56.159 56.048 -0.003 0.000 1.477 251 H CB 0.354 30.116 29.762 0.000 0.000 1.484 251 H HN 0.534 nan 8.280 nan 0.000 0.504 252 C N 3.219 122.686 119.300 0.278 0.000 2.417 252 C HA 0.359 4.832 4.460 0.021 0.000 0.324 252 C C 0.550 175.598 174.990 0.097 0.000 1.240 252 C CA -0.951 58.215 59.018 0.248 0.000 1.632 252 C CB 0.660 28.515 27.740 0.192 0.000 2.241 252 C HN 0.946 nan 8.230 nan 0.000 0.499 253 T N 0.565 115.124 114.554 0.010 0.000 2.898 253 T HA 0.197 4.560 4.350 0.021 0.000 0.301 253 T C 0.354 174.890 174.700 -0.274 0.000 1.049 253 T CA 0.011 61.986 62.100 -0.209 0.000 1.095 253 T CB 1.184 69.717 68.868 -0.558 0.000 0.976 253 T HN 0.824 nan 8.240 nan 0.000 0.539 254 Q N 0.165 119.767 119.800 -0.331 0.000 2.280 254 Q HA 0.176 4.529 4.340 0.021 0.000 0.244 254 Q C -0.306 175.304 176.000 -0.650 0.000 0.847 254 Q CA -0.472 55.185 55.803 -0.244 0.000 0.945 254 Q CB 0.331 29.103 28.738 0.056 0.000 1.115 254 Q HN 0.867 nan 8.270 nan 0.000 0.513 255 Y N -1.390 118.424 120.300 -0.810 0.000 2.281 255 Y HA 0.516 5.081 4.550 0.024 0.000 0.337 255 Y C -0.169 175.533 175.900 -0.329 0.000 1.304 255 Y CA -1.221 56.252 58.100 -1.044 0.000 1.465 255 Y CB 0.226 38.324 38.460 -0.603 0.000 1.350 255 Y HN -0.321 nan 8.280 nan 0.000 0.575 256 V N 2.137 122.115 119.914 0.107 0.000 2.547 256 V HA 0.371 4.503 4.120 0.021 0.000 0.299 256 V C 0.095 176.394 176.094 0.342 0.000 1.040 256 V CA -1.477 60.923 62.300 0.165 0.000 0.913 256 V CB 1.265 33.169 31.823 0.134 0.000 0.992 256 V HN 0.746 nan 8.190 nan 0.000 0.449 257 R N 2.427 123.081 120.500 0.257 0.000 2.457 257 R HA -0.130 4.223 4.340 0.021 0.000 0.274 257 R C 0.617 177.063 176.300 0.243 0.000 0.935 257 R CA 0.389 56.631 56.100 0.236 0.000 1.115 257 R CB -0.131 30.241 30.300 0.119 0.000 0.860 257 R HN 0.762 nan 8.270 nan 0.000 0.426 258 H N 1.778 120.907 119.070 0.098 0.000 3.034 258 H HA -0.075 4.493 4.556 0.021 0.000 0.324 258 H C 0.908 176.218 175.328 -0.029 0.000 1.015 258 H CA 1.052 57.035 56.048 -0.108 0.000 1.429 258 H CB 0.897 30.445 29.762 -0.357 0.000 1.429 258 H HN 0.773 nan 8.280 nan 0.000 0.585 259 S N 1.992 117.453 115.700 -0.400 0.000 2.469 259 S HA -0.195 4.287 4.470 0.021 0.000 0.238 259 S C 2.119 176.681 174.600 -0.063 0.000 0.998 259 S CA 0.949 59.038 58.200 -0.185 0.000 0.957 259 S CB -0.255 62.827 63.200 -0.197 0.000 0.764 259 S HN 0.655 nan 8.310 nan 0.000 0.514 260 S N 0.471 116.211 115.700 0.066 0.000 2.453 260 S HA 0.018 4.500 4.470 0.021 0.000 0.231 260 S C 0.397 175.085 174.600 0.148 0.000 1.005 260 S CA 0.676 58.973 58.200 0.161 0.000 0.949 260 S CB -0.289 63.080 63.200 0.281 0.000 0.774 260 S HN 0.472 nan 8.310 nan 0.000 0.510 261 D N 1.282 121.767 120.400 0.142 0.000 2.363 261 D HA 0.422 5.075 4.640 0.021 0.000 0.258 261 D C -2.481 173.858 176.300 0.066 0.000 1.259 261 D CA -2.102 51.997 54.000 0.165 0.000 0.921 261 D CB 1.819 42.750 40.800 0.218 0.000 1.201 261 D HN -0.000 nan 8.370 nan 0.000 0.524 262 P HA 0.063 nan 4.420 nan 0.000 0.227 262 P C 1.157 178.302 177.300 -0.258 0.000 1.161 262 P CA 0.424 63.356 63.100 -0.281 0.000 0.788 262 P CB 0.105 31.491 31.700 -0.525 0.000 0.822 263 F N -2.170 117.834 119.950 0.090 0.000 2.293 263 F HA 0.111 4.651 4.527 0.022 0.000 0.297 263 F C 1.114 177.049 175.800 0.226 0.000 1.089 263 F CA 0.663 58.733 58.000 0.116 0.000 1.377 263 F CB -0.390 38.681 39.000 0.118 0.000 1.051 263 F HN -0.129 nan 8.300 nan 0.000 0.511 264 Y N -0.883 119.578 120.300 0.268 0.000 2.519 264 Y HA 0.482 5.046 4.550 0.023 0.000 0.336 264 Y C -0.979 175.031 175.900 0.185 0.000 1.089 264 Y CA -1.281 56.962 58.100 0.238 0.000 1.025 264 Y CB 1.853 40.509 38.460 0.327 0.000 1.318 264 Y HN -0.270 nan 8.280 nan 0.000 0.452 265 T N 7.046 121.197 114.554 -0.671 0.000 2.971 265 T HA 0.375 4.738 4.350 0.021 0.000 0.304 265 T C -2.412 171.877 174.700 -0.685 0.000 1.038 265 T CA -1.840 59.992 62.100 -0.447 0.000 1.007 265 T CB 1.662 70.463 68.868 -0.110 0.000 1.055 265 T HN 0.549 nan 8.240 nan 0.000 0.451 266 P HA 0.046 nan 4.420 nan 0.000 0.229 266 P C 0.023 177.373 177.300 0.084 0.000 1.160 266 P CA 0.569 63.656 63.100 -0.021 0.000 0.777 266 P CB 0.194 31.997 31.700 0.173 0.000 0.814 267 E N 0.422 120.658 120.200 0.060 0.000 2.227 267 E HA 0.570 4.933 4.350 0.021 0.000 0.268 267 E C -2.892 173.714 176.600 0.010 0.000 0.907 267 E CA -3.192 53.270 56.400 0.103 0.000 0.786 267 E CB 0.862 30.650 29.700 0.148 0.000 1.191 267 E HN -0.118 nan 8.360 nan 0.000 0.411 268 P HA 0.091 nan 4.420 nan 0.000 0.276 268 P C -1.104 176.184 177.300 -0.020 0.000 1.230 268 P CA -0.019 63.036 63.100 -0.074 0.000 0.776 268 P CB 0.590 32.265 31.700 -0.041 0.000 0.888 269 D N 0.197 120.587 120.400 -0.017 0.000 2.654 269 D HA 0.155 4.808 4.640 0.021 0.000 0.255 269 D C 0.753 176.943 176.300 -0.183 0.000 1.101 269 D CA -0.508 53.347 54.000 -0.241 0.000 1.116 269 D CB 0.132 40.938 40.800 0.011 0.000 1.348 269 D HN 0.153 nan 8.370 nan 0.000 0.609 270 T N -0.734 113.657 114.554 -0.271 0.000 2.867 270 T HA -0.076 4.287 4.350 0.021 0.000 0.268 270 T C 1.790 176.497 174.700 0.013 0.000 1.057 270 T CA 1.319 63.330 62.100 -0.149 0.000 1.136 270 T CB -0.555 68.189 68.868 -0.207 0.000 0.874 270 T HN 0.518 nan 8.240 nan 0.000 0.466 271 C N 0.688 120.047 119.300 0.098 0.000 2.413 271 C HA -0.084 4.389 4.460 0.021 0.000 0.276 271 C C 2.444 177.547 174.990 0.190 0.000 1.236 271 C CA 1.274 60.443 59.018 0.251 0.000 1.735 271 C CB -1.529 26.325 27.740 0.189 0.000 2.031 271 C HN 0.777 nan 8.230 nan 0.000 0.474 272 H N 1.536 120.641 119.070 0.059 0.000 2.319 272 H HA -0.119 4.451 4.556 0.023 0.000 0.299 272 H C 2.151 177.545 175.328 0.109 0.000 1.092 272 H CA 2.153 58.228 56.048 0.045 0.000 1.302 272 H CB -0.187 29.591 29.762 0.026 0.000 1.373 272 H HN 0.447 nan 8.280 nan 0.000 0.497 273 E N 0.466 120.660 120.200 -0.011 0.000 2.051 273 E HA -0.132 4.230 4.350 0.021 0.000 0.192 273 E C 2.619 179.217 176.600 -0.002 0.000 0.991 273 E CA 1.176 57.581 56.400 0.008 0.000 0.799 273 E CB -0.346 29.410 29.700 0.095 0.000 0.748 273 E HN 0.537 nan 8.360 nan 0.000 0.449 274 L N 0.029 121.297 121.223 0.075 0.000 2.095 274 L HA -0.052 4.300 4.340 0.021 0.000 0.204 274 L C 2.534 179.592 176.870 0.312 0.000 1.080 274 L CA 0.676 55.622 54.840 0.178 0.000 0.759 274 L CB -0.221 41.901 42.059 0.105 0.000 0.914 274 L HN 0.038 nan 8.230 nan 0.000 0.439 275 L N -1.291 120.090 121.223 0.264 0.000 2.298 275 L HA 0.117 4.470 4.340 0.021 0.000 0.209 275 L C 2.450 179.405 176.870 0.142 0.000 1.084 275 L CA 0.707 55.715 54.840 0.280 0.000 0.816 275 L CB -0.520 41.692 42.059 0.255 0.000 0.967 275 L HN 0.209 nan 8.230 nan 0.000 0.460 276 G N -1.358 107.402 108.800 -0.067 0.000 2.417 276 G HA2 -0.135 3.837 3.960 0.021 0.000 0.212 276 G HA3 -0.135 3.837 3.960 0.021 0.000 0.212 276 G C 1.422 176.091 174.900 -0.385 0.000 1.187 276 G CA 0.148 45.072 45.100 -0.293 0.000 0.804 276 G HN 0.243 nan 8.290 nan 0.000 0.534 277 H N -0.257 118.618 119.070 -0.324 0.000 2.370 277 H HA 0.112 4.684 4.556 0.028 0.000 0.304 277 H C 2.923 178.036 175.328 -0.359 0.000 1.055 277 H CA 0.954 56.765 56.048 -0.395 0.000 1.373 277 H CB -0.239 29.132 29.762 -0.651 0.000 1.423 277 H HN 0.106 nan 8.280 nan 0.000 0.533 278 V N 1.883 121.713 119.914 -0.140 0.000 2.282 278 V HA -0.190 3.942 4.120 0.021 0.000 0.249 278 V C -0.591 175.393 176.094 -0.183 0.000 1.057 278 V CA 2.082 64.306 62.300 -0.128 0.000 1.032 278 V CB -1.378 30.446 31.823 0.002 0.000 0.645 278 V HN 0.339 nan 8.190 nan 0.000 0.447 279 P HA -0.114 nan 4.420 nan 0.000 0.219 279 P C 1.750 178.845 177.300 -0.342 0.000 1.146 279 P CA 1.382 64.219 63.100 -0.439 0.000 0.808 279 P CB -0.017 31.096 31.700 -0.978 0.000 0.779 280 L N -1.868 119.137 121.223 -0.364 0.000 2.307 280 L HA 0.019 4.372 4.340 0.021 0.000 0.211 280 L C 2.212 178.880 176.870 -0.336 0.000 1.099 280 L CA 0.537 55.061 54.840 -0.527 0.000 0.816 280 L CB -0.646 40.750 42.059 -1.105 0.000 0.952 280 L HN -0.099 nan 8.230 nan 0.000 0.455 281 L N -0.139 120.943 121.223 -0.236 0.000 2.265 281 L HA -0.136 4.216 4.340 0.021 0.000 0.215 281 L C 2.507 179.325 176.870 -0.086 0.000 1.117 281 L CA 0.773 55.482 54.840 -0.219 0.000 0.782 281 L CB -0.615 41.185 42.059 -0.432 0.000 0.914 281 L HN 0.235 nan 8.230 nan 0.000 0.441 282 A N -0.689 122.107 122.820 -0.040 0.000 2.208 282 A HA -0.050 4.282 4.320 0.021 0.000 0.209 282 A C 0.876 178.472 177.584 0.020 0.000 1.161 282 A CA 0.239 52.294 52.037 0.031 0.000 0.782 282 A CB -0.228 18.855 19.000 0.137 0.000 0.816 282 A HN 0.255 nan 8.150 nan 0.000 0.477 283 E N 0.069 120.283 120.200 0.024 0.000 2.109 283 E HA 0.387 4.749 4.350 0.021 0.000 0.278 283 E C -1.998 174.674 176.600 0.121 0.000 0.954 283 E CA -2.562 53.881 56.400 0.071 0.000 0.779 283 E CB 1.211 30.964 29.700 0.089 0.000 1.093 283 E HN 0.008 nan 8.360 nan 0.000 0.401 284 P HA -0.252 nan 4.420 nan 0.000 0.216 284 P C 1.053 178.436 177.300 0.140 0.000 1.154 284 P CA 1.920 65.088 63.100 0.114 0.000 0.865 284 P CB 0.130 31.879 31.700 0.081 0.000 0.789 285 S N -1.762 114.037 115.700 0.164 0.000 2.383 285 S HA -0.179 4.304 4.470 0.021 0.000 0.227 285 S C 1.945 176.643 174.600 0.163 0.000 1.026 285 S CA 0.855 59.166 58.200 0.185 0.000 0.981 285 S CB -1.739 61.607 63.200 0.243 0.000 0.818 285 S HN 0.051 nan 8.310 nan 0.000 0.472 286 F N 2.756 122.665 119.950 -0.068 0.000 2.206 286 F HA 0.231 4.767 4.527 0.014 0.000 0.298 286 F C 2.545 178.330 175.800 -0.024 0.000 1.090 286 F CA 0.659 58.491 58.000 -0.280 0.000 1.323 286 F CB -0.709 37.936 39.000 -0.591 0.000 1.028 286 F HN 0.287 nan 8.300 nan 0.000 0.492 287 A N -0.310 122.597 122.820 0.145 0.000 1.933 287 A HA -0.241 4.092 4.320 0.021 0.000 0.218 287 A C 2.059 179.787 177.584 0.240 0.000 1.175 287 A CA 1.755 53.911 52.037 0.200 0.000 0.628 287 A CB -0.884 18.307 19.000 0.318 0.000 0.814 287 A HN 0.494 nan 8.150 nan 0.000 0.444 288 Q N -1.044 118.850 119.800 0.157 0.000 2.050 288 Q HA -0.154 4.199 4.340 0.021 0.000 0.202 288 Q C 1.716 177.769 176.000 0.088 0.000 0.980 288 Q CA 2.075 57.949 55.803 0.118 0.000 0.840 288 Q CB -0.574 28.229 28.738 0.110 0.000 0.898 288 Q HN 0.620 nan 8.270 nan 0.000 0.424 289 F N 0.150 120.042 119.950 -0.096 0.000 2.095 289 F HA -0.207 4.333 4.527 0.022 0.000 0.298 289 F C 2.083 177.804 175.800 -0.132 0.000 1.104 289 F CA 1.943 59.855 58.000 -0.145 0.000 1.232 289 F CB -0.646 38.176 39.000 -0.297 0.000 0.987 289 F HN 0.038 nan 8.300 nan 0.000 0.475 290 S N -0.037 115.505 115.700 -0.263 0.000 2.348 290 S HA -0.293 4.190 4.470 0.021 0.000 0.221 290 S C 1.999 176.590 174.600 -0.014 0.000 1.033 290 S CA 1.415 59.515 58.200 -0.166 0.000 1.010 290 S CB -0.648 62.557 63.200 0.009 0.000 0.891 290 S HN 0.615 nan 8.310 nan 0.000 0.442 291 Q N 0.906 120.762 119.800 0.093 0.000 2.135 291 Q HA -0.184 4.169 4.340 0.021 0.000 0.204 291 Q C 1.853 177.800 176.000 -0.087 0.000 0.981 291 Q CA 1.425 57.236 55.803 0.014 0.000 0.856 291 Q CB -0.116 28.618 28.738 -0.007 0.000 0.902 291 Q HN 0.596 nan 8.270 nan 0.000 0.425 292 E N 0.123 120.262 120.200 -0.102 0.000 2.150 292 E HA -0.158 4.204 4.350 0.021 0.000 0.193 292 E C 2.027 178.548 176.600 -0.132 0.000 0.985 292 E CA 1.008 57.341 56.400 -0.111 0.000 0.814 292 E CB -0.050 29.607 29.700 -0.071 0.000 0.752 292 E HN 0.486 nan 8.360 nan 0.000 0.466 293 I N 0.792 121.250 120.570 -0.188 0.000 2.179 293 I HA -0.206 3.977 4.170 0.021 0.000 0.242 293 I C 2.601 178.666 176.117 -0.087 0.000 1.088 293 I CA 1.277 62.503 61.300 -0.124 0.000 1.357 293 I CB -0.703 37.226 38.000 -0.118 0.000 1.051 293 I HN 0.159 nan 8.210 nan 0.000 0.409 294 G N 1.259 109.999 108.800 -0.099 0.000 2.459 294 G HA2 -0.219 3.753 3.960 0.021 0.000 0.217 294 G HA3 -0.219 3.753 3.960 0.021 0.000 0.217 294 G C 1.726 176.526 174.900 -0.167 0.000 1.183 294 G CA 0.620 45.648 45.100 -0.121 0.000 0.776 294 G HN 0.261 nan 8.290 nan 0.000 0.552 295 L N 0.744 121.853 121.223 -0.191 0.000 2.042 295 L HA -0.102 4.250 4.340 0.021 0.000 0.210 295 L C 3.397 180.148 176.870 -0.198 0.000 1.076 295 L CA 1.085 55.789 54.840 -0.226 0.000 0.749 295 L CB -0.360 41.578 42.059 -0.202 0.000 0.893 295 L HN 0.320 nan 8.230 nan 0.000 0.432 296 A N -0.250 122.485 122.820 -0.142 0.000 1.969 296 A HA -0.192 4.141 4.320 0.021 0.000 0.218 296 A C 2.498 180.003 177.584 -0.132 0.000 1.169 296 A CA 1.772 53.738 52.037 -0.118 0.000 0.635 296 A CB -0.557 18.406 19.000 -0.062 0.000 0.810 296 A HN 0.528 nan 8.150 nan 0.000 0.445 297 S N -0.398 115.226 115.700 -0.127 0.000 2.461 297 S HA 0.121 4.604 4.470 0.021 0.000 0.228 297 S C 0.721 175.204 174.600 -0.195 0.000 1.005 297 S CA -0.091 58.040 58.200 -0.114 0.000 0.942 297 S CB -0.712 62.446 63.200 -0.069 0.000 0.776 297 S HN 0.381 nan 8.310 nan 0.000 0.514 298 L N 2.608 123.647 121.223 -0.306 0.000 2.654 298 L HA 0.269 4.622 4.340 0.021 0.000 0.271 298 L C 1.579 177.967 176.870 -0.805 0.000 1.169 298 L CA 0.642 55.142 54.840 -0.567 0.000 0.947 298 L CB -0.459 41.190 42.059 -0.683 0.000 1.232 298 L HN 0.600 nan 8.230 nan 0.000 0.486 299 G N 2.424 110.842 108.800 -0.636 0.000 2.168 299 G HA2 -0.286 3.687 3.960 0.021 0.000 0.263 299 G HA3 -0.286 3.687 3.960 0.021 0.000 0.263 299 G C 0.483 175.286 174.900 -0.161 0.000 0.977 299 G CA 0.135 45.027 45.100 -0.346 0.000 0.659 299 G HN 0.912 nan 8.290 nan 0.000 0.533 300 A N 0.193 122.917 122.820 -0.159 0.000 2.346 300 A HA 0.742 5.075 4.320 0.021 0.000 0.252 300 A C 1.253 178.816 177.584 -0.034 0.000 1.089 300 A CA 0.923 52.904 52.037 -0.093 0.000 0.797 300 A CB 0.252 19.197 19.000 -0.091 0.000 1.047 300 A HN 2.038 nan 8.150 nan 0.000 0.494 301 S N -0.135 115.551 115.700 -0.024 0.000 2.580 301 S HA 0.066 4.549 4.470 0.021 0.000 0.266 301 S C 0.856 175.463 174.600 0.012 0.000 1.354 301 S CA 0.623 58.822 58.200 -0.001 0.000 1.008 301 S CB 0.614 63.810 63.200 -0.005 0.000 0.898 301 S HN 0.756 nan 8.310 nan 0.000 0.555 302 E N 0.744 120.958 120.200 0.024 0.000 2.097 302 E HA -0.203 4.159 4.350 0.021 0.000 0.196 302 E C 1.934 178.554 176.600 0.033 0.000 1.000 302 E CA 2.016 58.435 56.400 0.032 0.000 0.804 302 E CB -0.318 29.402 29.700 0.032 0.000 0.740 302 E HN 0.868 nan 8.360 nan 0.000 0.454 303 E N -0.869 119.348 120.200 0.028 0.000 2.077 303 E HA -0.190 4.173 4.350 0.021 0.000 0.193 303 E C 1.897 178.523 176.600 0.043 0.000 0.989 303 E CA 1.005 57.425 56.400 0.034 0.000 0.800 303 E CB -0.185 29.529 29.700 0.023 0.000 0.746 303 E HN 0.317 nan 8.360 nan 0.000 0.452 304 A N 0.373 123.206 122.820 0.022 0.000 1.930 304 A HA -0.106 4.227 4.320 0.021 0.000 0.217 304 A C 2.367 179.982 177.584 0.052 0.000 1.175 304 A CA 1.184 53.232 52.037 0.018 0.000 0.627 304 A CB -0.515 18.468 19.000 -0.029 0.000 0.815 304 A HN 0.215 nan 8.150 nan 0.000 0.443 305 V N 0.082 120.021 119.914 0.041 0.000 2.343 305 V HA -0.291 3.842 4.120 0.021 0.000 0.247 305 V C 2.723 178.868 176.094 0.084 0.000 1.051 305 V CA 2.218 64.550 62.300 0.053 0.000 1.036 305 V CB -0.722 31.126 31.823 0.040 0.000 0.654 305 V HN 0.721 nan 8.190 nan 0.000 0.451 306 Q N 0.043 119.892 119.800 0.081 0.000 2.084 306 Q HA -0.249 4.104 4.340 0.021 0.000 0.202 306 Q C 2.331 178.411 176.000 0.133 0.000 0.978 306 Q CA 1.758 57.616 55.803 0.091 0.000 0.844 306 Q CB -0.015 28.765 28.738 0.070 0.000 0.898 306 Q HN 0.614 nan 8.270 nan 0.000 0.426 307 K N 0.013 120.509 120.400 0.160 0.000 2.057 307 K HA -0.087 4.246 4.320 0.021 0.000 0.206 307 K C 2.232 178.998 176.600 0.277 0.000 1.050 307 K CA 0.943 57.370 56.287 0.234 0.000 0.935 307 K CB -0.043 32.654 32.500 0.328 0.000 0.715 307 K HN 0.203 nan 8.250 nan 0.000 0.439 308 L N 0.473 121.848 121.223 0.254 0.000 2.056 308 L HA -0.162 4.191 4.340 0.021 0.000 0.207 308 L C 2.549 179.574 176.870 0.258 0.000 1.078 308 L CA 1.101 56.090 54.840 0.248 0.000 0.749 308 L CB -0.489 41.667 42.059 0.162 0.000 0.901 308 L HN 0.193 nan 8.230 nan 0.000 0.433 309 A N -0.596 122.355 122.820 0.217 0.000 1.933 309 A HA -0.183 4.149 4.320 0.021 0.000 0.218 309 A C 2.351 180.152 177.584 0.361 0.000 1.175 309 A CA 2.244 54.432 52.037 0.252 0.000 0.628 309 A CB -0.831 18.263 19.000 0.156 0.000 0.814 309 A HN 0.392 nan 8.150 nan 0.000 0.444 310 T N -0.877 113.856 114.554 0.297 0.000 2.777 310 T HA -0.160 4.203 4.350 0.021 0.000 0.266 310 T C 1.911 176.903 174.700 0.486 0.000 1.040 310 T CA 1.482 63.797 62.100 0.358 0.000 1.141 310 T CB -0.644 68.390 68.868 0.276 0.000 0.868 310 T HN 0.570 nan 8.240 nan 0.000 0.444 311 C N 0.681 120.213 119.300 0.387 0.000 2.429 311 C HA -0.063 4.410 4.460 0.021 0.000 0.277 311 C C 2.396 177.656 174.990 0.449 0.000 1.262 311 C CA 0.250 59.520 59.018 0.419 0.000 1.733 311 C CB -1.274 26.674 27.740 0.347 0.000 2.010 311 C HN 0.663 nan 8.230 nan 0.000 0.483 312 Y N 0.506 120.990 120.300 0.308 0.000 2.128 312 Y HA -0.274 4.287 4.550 0.019 0.000 0.284 312 Y C 2.266 178.367 175.900 0.336 0.000 1.154 312 Y CA 2.070 60.345 58.100 0.293 0.000 1.149 312 Y CB -0.732 37.881 38.460 0.255 0.000 0.976 312 Y HN 0.329 nan 8.280 nan 0.000 0.505 313 F N -0.299 119.807 119.950 0.260 0.000 2.095 313 F HA -0.230 4.309 4.527 0.020 0.000 0.298 313 F C 1.453 177.235 175.800 -0.031 0.000 1.104 313 F CA 1.765 59.809 58.000 0.075 0.000 1.232 313 F CB -0.562 38.432 39.000 -0.011 0.000 0.987 313 F HN 0.038 nan 8.300 nan 0.000 0.475 314 F N -0.088 120.121 119.950 0.432 0.000 2.773 314 F HA 0.068 4.609 4.527 0.023 0.000 0.304 314 F C 1.898 177.782 175.800 0.141 0.000 1.129 314 F CA 0.847 59.068 58.000 0.368 0.000 1.378 314 F CB -0.701 38.563 39.000 0.440 0.000 1.095 314 F HN 0.056 nan 8.300 nan 0.000 0.565 315 T N -5.113 109.521 114.554 0.133 0.000 3.478 315 T HA 0.062 4.425 4.350 0.021 0.000 0.223 315 T C 1.826 176.462 174.700 -0.106 0.000 0.958 315 T CA 0.608 62.735 62.100 0.044 0.000 1.324 315 T CB -0.759 68.246 68.868 0.229 0.000 1.262 315 T HN -0.149 nan 8.240 nan 0.000 0.379 316 V N 2.546 122.474 119.914 0.024 0.000 2.332 316 V HA -0.119 4.013 4.120 0.021 0.000 0.248 316 V C 2.860 178.806 176.094 -0.247 0.000 1.055 316 V CA 2.065 64.388 62.300 0.037 0.000 1.038 316 V CB -0.705 31.001 31.823 -0.196 0.000 0.651 316 V HN 0.506 nan 8.190 nan 0.000 0.450 317 E N -1.210 118.706 120.200 -0.473 0.000 2.102 317 E HA 0.050 4.413 4.350 0.021 0.000 0.190 317 E C 1.229 177.200 176.600 -1.050 0.000 0.971 317 E CA 1.012 57.007 56.400 -0.675 0.000 0.821 317 E CB 0.116 29.402 29.700 -0.691 0.000 0.777 317 E HN 0.676 nan 8.360 nan 0.000 0.460 318 F N 0.028 119.717 119.950 -0.434 0.000 2.815 318 F HA 0.323 4.865 4.527 0.024 0.000 0.323 318 F C 0.888 176.585 175.800 -0.171 0.000 1.151 318 F CA -0.513 57.335 58.000 -0.253 0.000 1.191 318 F CB 1.087 39.998 39.000 -0.149 0.000 1.069 318 F HN -0.165 nan 8.300 nan 0.000 0.514 319 G N 1.533 110.074 108.800 -0.431 0.000 2.467 319 G HA2 0.534 4.506 3.960 0.021 0.000 0.257 319 G HA3 0.534 4.506 3.960 0.021 0.000 0.257 319 G C -0.518 174.027 174.900 -0.592 0.000 1.227 319 G CA -0.191 44.532 45.100 -0.627 0.000 0.835 319 G HN 0.114 nan 8.290 nan 0.000 0.556 320 L N 0.146 121.325 121.223 -0.073 0.000 2.322 320 L HA 0.659 5.012 4.340 0.021 0.000 0.269 320 L C 0.224 177.318 176.870 0.375 0.000 1.012 320 L CA -0.979 53.918 54.840 0.095 0.000 0.815 320 L CB 2.104 44.194 42.059 0.051 0.000 1.295 320 L HN 0.765 nan 8.230 nan 0.000 0.438 321 C N -0.293 119.179 119.300 0.288 0.000 2.898 321 C HA 0.633 5.106 4.460 0.021 0.000 0.304 321 C C -0.476 174.540 174.990 0.043 0.000 1.237 321 C CA -1.327 57.790 59.018 0.166 0.000 1.529 321 C CB 1.589 29.346 27.740 0.028 0.000 2.021 321 C HN 0.815 nan 8.230 nan 0.000 0.474 322 K N 1.329 121.731 120.400 0.004 0.000 2.253 322 K HA 0.484 4.816 4.320 0.021 0.000 0.277 322 K C -0.557 176.005 176.600 -0.063 0.000 1.053 322 K CA 0.188 56.462 56.287 -0.022 0.000 0.892 322 K CB 0.568 33.065 32.500 -0.004 0.000 1.102 322 K HN 0.824 nan 8.250 nan 0.000 0.469 323 Q N 3.269 123.027 119.800 -0.069 0.000 2.310 323 Q HA 0.177 4.530 4.340 0.021 0.000 0.270 323 Q C -1.151 174.809 176.000 -0.066 0.000 1.025 323 Q CA -0.756 54.996 55.803 -0.085 0.000 0.772 323 Q CB 1.740 30.414 28.738 -0.107 0.000 1.253 323 Q HN 0.674 nan 8.270 nan 0.000 0.450 324 D N 1.951 122.315 120.400 -0.060 0.000 2.751 324 D HA -0.229 4.424 4.640 0.021 0.000 0.233 324 D C 0.865 177.140 176.300 -0.042 0.000 1.149 324 D CA 1.749 55.720 54.000 -0.048 0.000 0.682 324 D CB -1.083 39.689 40.800 -0.046 0.000 1.068 324 D HN 1.122 nan 8.370 nan 0.000 0.429 325 G N -0.879 107.897 108.800 -0.040 0.000 2.225 325 G HA2 -0.352 3.621 3.960 0.021 0.000 0.254 325 G HA3 -0.352 3.621 3.960 0.021 0.000 0.254 325 G C 0.244 175.120 174.900 -0.039 0.000 0.988 325 G CA 0.613 45.693 45.100 -0.034 0.000 0.625 325 G HN 0.517 nan 8.290 nan 0.000 0.527 326 Q N -0.113 119.658 119.800 -0.048 0.000 2.226 326 Q HA 0.703 5.055 4.340 0.021 0.000 0.256 326 Q C 0.247 176.212 176.000 -0.058 0.000 0.962 326 Q CA -0.806 54.962 55.803 -0.058 0.000 0.887 326 Q CB 1.772 30.469 28.738 -0.068 0.000 1.282 326 Q HN 0.325 nan 8.270 nan 0.000 0.449 327 L N 2.724 123.908 121.223 -0.066 0.000 2.360 327 L HA 0.343 4.696 4.340 0.021 0.000 0.276 327 L C 0.182 177.005 176.870 -0.079 0.000 1.121 327 L CA -0.181 54.623 54.840 -0.060 0.000 0.845 327 L CB 0.078 42.097 42.059 -0.066 0.000 1.143 327 L HN 0.420 nan 8.230 nan 0.000 0.452 328 R N 2.135 122.607 120.500 -0.047 0.000 2.912 328 R HA 0.650 5.002 4.340 0.021 0.000 0.262 328 R C -1.055 175.242 176.300 -0.006 0.000 1.057 328 R CA -0.803 55.270 56.100 -0.045 0.000 0.981 328 R CB 2.429 32.706 30.300 -0.039 0.000 1.201 328 R HN 0.374 nan 8.270 nan 0.000 0.484 329 V N 1.851 121.749 119.914 -0.026 0.000 2.513 329 V HA 0.541 4.674 4.120 0.021 0.000 0.299 329 V C -0.257 175.839 176.094 0.002 0.000 1.035 329 V CA -0.322 61.944 62.300 -0.056 0.000 0.889 329 V CB 1.401 33.126 31.823 -0.164 0.000 0.988 329 V HN 0.805 nan 8.190 nan 0.000 0.440 330 F N 3.682 123.573 119.950 -0.098 0.000 2.817 330 F HA 0.670 5.207 4.527 0.018 0.000 0.333 330 F C 0.996 176.688 175.800 -0.181 0.000 1.085 330 F CA -0.162 57.781 58.000 -0.095 0.000 1.170 330 F CB -0.500 38.589 39.000 0.148 0.000 1.066 330 F HN 0.654 nan 8.300 nan 0.000 0.564 331 G N 1.249 109.643 108.800 -0.678 0.000 2.299 331 G HA2 0.352 4.325 3.960 0.021 0.000 0.256 331 G HA3 0.352 4.325 3.960 0.021 0.000 0.256 331 G C 0.911 175.484 174.900 -0.546 0.000 1.259 331 G CA 0.124 44.837 45.100 -0.646 0.000 0.943 331 G HN 0.546 nan 8.290 nan 0.000 0.479 332 A N 2.846 125.322 122.820 -0.573 0.000 1.933 332 A HA 0.031 4.364 4.320 0.021 0.000 0.218 332 A C 2.606 179.962 177.584 -0.380 0.000 1.175 332 A CA 2.097 53.762 52.037 -0.620 0.000 0.628 332 A CB -0.568 17.647 19.000 -1.309 0.000 0.814 332 A HN 0.938 nan 8.150 nan 0.000 0.444 333 G N -0.483 107.961 108.800 -0.593 0.000 2.443 333 G HA2 -0.063 3.910 3.960 0.021 0.000 0.219 333 G HA3 -0.063 3.910 3.960 0.021 0.000 0.219 333 G C 1.489 176.132 174.900 -0.428 0.000 1.131 333 G CA 0.953 45.610 45.100 -0.738 0.000 0.775 333 G HN 0.448 nan 8.290 nan 0.000 0.547 334 L N -0.412 120.542 121.223 -0.449 0.000 2.127 334 L HA 0.178 4.531 4.340 0.021 0.000 0.203 334 L C 2.631 179.399 176.870 -0.171 0.000 1.080 334 L CA 0.296 55.012 54.840 -0.207 0.000 0.768 334 L CB -0.293 41.620 42.059 -0.243 0.000 0.924 334 L HN 0.122 nan 8.230 nan 0.000 0.444 335 L N -0.273 120.818 121.223 -0.220 0.000 2.456 335 L HA -0.101 4.252 4.340 0.021 0.000 0.224 335 L C 2.257 179.126 176.870 -0.002 0.000 1.148 335 L CA 0.998 55.750 54.840 -0.147 0.000 0.825 335 L CB -0.315 41.525 42.059 -0.365 0.000 0.937 335 L HN 0.341 nan 8.230 nan 0.000 0.450 336 S N -3.487 112.207 115.700 -0.011 0.000 2.539 336 S HA 0.083 4.566 4.470 0.021 0.000 0.221 336 S C 0.793 175.407 174.600 0.025 0.000 0.987 336 S CA -0.411 57.817 58.200 0.046 0.000 0.929 336 S CB 0.378 63.669 63.200 0.151 0.000 0.832 336 S HN 0.152 nan 8.310 nan 0.000 0.492 337 S N 0.914 116.625 115.700 0.019 0.000 2.594 337 S HA 0.512 4.995 4.470 0.021 0.000 0.322 337 S C 0.879 175.503 174.600 0.039 0.000 1.085 337 S CA -0.820 57.429 58.200 0.082 0.000 1.116 337 S CB -0.092 63.225 63.200 0.194 0.000 0.979 337 S HN 0.365 nan 8.310 nan 0.000 0.465 338 I N 3.961 124.566 120.570 0.058 0.000 2.145 338 I HA -0.276 3.907 4.170 0.021 0.000 0.244 338 I C 2.646 178.806 176.117 0.071 0.000 1.075 338 I CA 2.035 63.365 61.300 0.050 0.000 1.332 338 I CB -0.432 37.697 38.000 0.216 0.000 1.033 338 I HN 0.767 nan 8.210 nan 0.000 0.410 339 S N -0.253 115.563 115.700 0.194 0.000 2.357 339 S HA -0.210 4.273 4.470 0.021 0.000 0.221 339 S C 1.932 176.526 174.600 -0.011 0.000 1.031 339 S CA 1.169 59.481 58.200 0.188 0.000 0.982 339 S CB -0.523 62.906 63.200 0.382 0.000 0.853 339 S HN 0.504 nan 8.310 nan 0.000 0.458 340 E N 0.556 120.612 120.200 -0.241 0.000 2.152 340 E HA -0.038 4.325 4.350 0.021 0.000 0.192 340 E C 1.947 178.390 176.600 -0.262 0.000 0.983 340 E CA 0.555 56.570 56.400 -0.642 0.000 0.818 340 E CB -0.154 29.198 29.700 -0.579 0.000 0.758 340 E HN 0.399 nan 8.360 nan 0.000 0.467 341 L N 1.525 122.650 121.223 -0.164 0.000 2.012 341 L HA -0.205 4.148 4.340 0.021 0.000 0.210 341 L C 1.909 178.715 176.870 -0.107 0.000 1.073 341 L CA 1.886 56.630 54.840 -0.161 0.000 0.748 341 L CB -0.228 41.707 42.059 -0.206 0.000 0.891 341 L HN -0.042 nan 8.230 nan 0.000 0.431 342 K N -1.652 118.686 120.400 -0.103 0.000 2.026 342 K HA -0.242 4.091 4.320 0.021 0.000 0.208 342 K C 2.199 178.851 176.600 0.086 0.000 1.048 342 K CA 1.557 57.853 56.287 0.014 0.000 0.929 342 K CB -0.415 32.091 32.500 0.011 0.000 0.713 342 K HN 0.468 nan 8.250 nan 0.000 0.439 343 H N 0.890 119.944 119.070 -0.027 0.000 2.352 343 H HA -0.064 4.504 4.556 0.021 0.000 0.299 343 H C 1.770 177.108 175.328 0.018 0.000 1.097 343 H CA 1.871 57.944 56.048 0.042 0.000 1.311 343 H CB -0.193 29.582 29.762 0.021 0.000 1.377 343 H HN 0.213 nan 8.280 nan 0.000 0.504 344 A N 0.482 123.155 122.820 -0.245 0.000 1.948 344 A HA -0.108 4.225 4.320 0.021 0.000 0.220 344 A C 2.040 179.445 177.584 -0.298 0.000 1.177 344 A CA 1.778 53.531 52.037 -0.473 0.000 0.636 344 A CB -0.580 18.014 19.000 -0.677 0.000 0.815 344 A HN 0.495 nan 8.150 nan 0.000 0.449 345 L N 0.311 121.430 121.223 -0.174 0.000 2.818 345 L HA 0.067 4.419 4.340 0.021 0.000 0.243 345 L C 2.079 178.860 176.870 -0.148 0.000 1.185 345 L CA 0.528 55.272 54.840 -0.160 0.000 0.988 345 L CB 0.050 41.990 42.059 -0.198 0.000 1.292 345 L HN 0.501 nan 8.230 nan 0.000 0.519 346 S N -0.270 115.343 115.700 -0.144 0.000 2.368 346 S HA -0.060 4.423 4.470 0.021 0.000 0.225 346 S C 1.241 175.659 174.600 -0.302 0.000 1.030 346 S CA 0.806 58.926 58.200 -0.132 0.000 0.999 346 S CB -0.382 62.841 63.200 0.038 0.000 0.844 346 S HN 0.370 nan 8.310 nan 0.000 0.459 347 G N 0.165 108.722 108.800 -0.405 0.000 2.671 347 G HA2 0.579 4.552 3.960 0.021 0.000 0.318 347 G HA3 0.579 4.552 3.960 0.021 0.000 0.318 347 G C -0.659 174.009 174.900 -0.386 0.000 1.250 347 G CA -0.638 44.269 45.100 -0.321 0.000 1.028 347 G HN 0.520 nan 8.290 nan 0.000 0.501 348 H N 1.034 120.068 119.070 -0.061 0.000 2.542 348 H HA 0.491 5.059 4.556 0.021 0.000 0.283 348 H C 1.209 176.544 175.328 0.011 0.000 1.059 348 H CA 0.334 56.387 56.048 0.008 0.000 1.162 348 H CB 1.120 30.939 29.762 0.094 0.000 1.539 348 H HN 0.591 nan 8.280 nan 0.000 0.543 349 A N 0.864 123.672 122.820 -0.021 0.000 2.337 349 A HA 0.514 4.846 4.320 0.021 0.000 0.331 349 A C -0.377 177.223 177.584 0.027 0.000 1.137 349 A CA -0.909 51.143 52.037 0.025 0.000 0.807 349 A CB 1.030 20.041 19.000 0.020 0.000 1.250 349 A HN 0.197 nan 8.150 nan 0.000 0.468 350 K N 0.975 121.374 120.400 -0.002 0.000 2.276 350 K HA 0.502 4.835 4.320 0.021 0.000 0.283 350 K C -1.233 175.322 176.600 -0.075 0.000 1.044 350 K CA 0.202 56.458 56.287 -0.051 0.000 0.944 350 K CB 0.727 33.176 32.500 -0.085 0.000 1.012 350 K HN 0.357 nan 8.250 nan 0.000 0.472 351 V N 5.448 125.323 119.914 -0.065 0.000 2.588 351 V HA 0.486 4.619 4.120 0.021 0.000 0.304 351 V C -0.531 175.498 176.094 -0.107 0.000 1.042 351 V CA -0.919 61.340 62.300 -0.067 0.000 0.877 351 V CB 1.824 33.654 31.823 0.012 0.000 0.996 351 V HN 0.748 nan 8.190 nan 0.000 0.425 352 K N 3.964 124.250 120.400 -0.190 0.000 2.340 352 K HA 0.618 4.951 4.320 0.021 0.000 0.244 352 K C -2.892 173.776 176.600 0.113 0.000 0.973 352 K CA -2.162 54.072 56.287 -0.089 0.000 0.828 352 K CB 2.486 34.870 32.500 -0.194 0.000 1.226 352 K HN 0.285 nan 8.250 nan 0.000 0.437 353 P HA 0.080 nan 4.420 nan 0.000 0.271 353 P C -0.499 177.044 177.300 0.404 0.000 1.218 353 P CA -0.317 62.926 63.100 0.239 0.000 0.780 353 P CB 0.207 31.990 31.700 0.139 0.000 0.901 354 F N 3.119 123.227 119.950 0.263 0.000 2.506 354 F HA 0.302 4.842 4.527 0.022 0.000 0.371 354 F C -0.092 175.753 175.800 0.075 0.000 1.078 354 F CA 0.097 58.218 58.000 0.203 0.000 1.195 354 F CB -0.113 39.013 39.000 0.210 0.000 1.099 354 F HN 0.147 nan 8.300 nan 0.000 0.548 355 D N 8.580 128.578 120.400 -0.670 0.000 2.375 355 D HA 0.307 4.960 4.640 0.021 0.000 0.241 355 D C -2.242 173.595 176.300 -0.771 0.000 1.361 355 D CA -1.995 51.626 54.000 -0.632 0.000 0.995 355 D CB 1.976 42.631 40.800 -0.242 0.000 1.312 355 D HN 0.152 nan 8.370 nan 0.000 0.576 356 P HA -0.209 nan 4.420 nan 0.000 0.216 356 P C 1.099 177.854 177.300 -0.909 0.000 1.157 356 P CA 1.854 64.337 63.100 -1.028 0.000 0.880 356 P CB 0.139 31.134 31.700 -1.174 0.000 0.791 357 K N -0.890 119.189 120.400 -0.534 0.000 2.209 357 K HA -0.079 4.254 4.320 0.021 0.000 0.204 357 K C 1.900 178.421 176.600 -0.131 0.000 1.048 357 K CA 1.460 57.659 56.287 -0.147 0.000 0.940 357 K CB -0.810 31.729 32.500 0.066 0.000 0.729 357 K HN 0.167 nan 8.250 nan 0.000 0.451 358 I N 1.316 121.768 120.570 -0.197 0.000 2.429 358 I HA -0.130 4.053 4.170 0.021 0.000 0.247 358 I C 1.911 177.898 176.117 -0.217 0.000 1.099 358 I CA 0.834 62.054 61.300 -0.134 0.000 1.422 358 I CB -0.119 37.841 38.000 -0.067 0.000 1.112 358 I HN 0.156 nan 8.210 nan 0.000 0.430 359 T N 0.772 115.061 114.554 -0.441 0.000 2.759 359 T HA -0.229 4.134 4.350 0.021 0.000 0.269 359 T C 2.061 176.554 174.700 -0.345 0.000 1.042 359 T CA 1.731 63.390 62.100 -0.736 0.000 1.140 359 T CB -0.569 67.773 68.868 -0.877 0.000 0.864 359 T HN 0.640 nan 8.240 nan 0.000 0.455 360 C N 1.187 120.355 119.300 -0.219 0.000 2.419 360 C HA 0.130 4.603 4.460 0.021 0.000 0.283 360 C C 2.251 177.261 174.990 0.033 0.000 1.373 360 C CA 0.092 59.091 59.018 -0.032 0.000 1.781 360 C CB -1.073 26.662 27.740 -0.008 0.000 1.886 360 C HN 0.280 nan 8.230 nan 0.000 0.520 361 K N 0.175 120.570 120.400 -0.008 0.000 2.361 361 K HA 0.113 4.446 4.320 0.021 0.000 0.196 361 K C 1.010 177.633 176.600 0.038 0.000 1.039 361 K CA 0.201 56.504 56.287 0.026 0.000 1.001 361 K CB -0.211 32.300 32.500 0.017 0.000 0.795 361 K HN 0.520 nan 8.250 nan 0.000 0.495 362 Q N 1.765 121.576 119.800 0.018 0.000 2.337 362 Q HA -0.019 4.334 4.340 0.021 0.000 0.270 362 Q C -0.716 175.392 176.000 0.180 0.000 1.002 362 Q CA 0.322 56.150 55.803 0.043 0.000 0.888 362 Q CB 0.617 29.258 28.738 -0.162 0.000 1.222 362 Q HN 0.108 nan 8.270 nan 0.000 0.400 363 E N 2.556 122.845 120.200 0.148 0.000 2.344 363 E HA 0.071 4.434 4.350 0.021 0.000 0.270 363 E C -0.981 175.732 176.600 0.187 0.000 1.021 363 E CA -0.438 56.035 56.400 0.122 0.000 0.887 363 E CB 0.437 30.172 29.700 0.059 0.000 0.997 363 E HN 0.668 nan 8.360 nan 0.000 0.429 364 C N 6.354 125.620 119.300 -0.056 0.000 2.464 364 C HA 0.299 4.772 4.460 0.021 0.000 0.370 364 C C 0.351 175.150 174.990 -0.319 0.000 1.267 364 C CA -0.739 57.965 59.018 -0.523 0.000 1.781 364 C CB -1.117 25.858 27.740 -1.276 0.000 2.431 364 C HN 0.580 nan 8.230 nan 0.000 0.556 365 L N 5.336 126.475 121.223 -0.139 0.000 2.312 365 L HA 0.641 4.994 4.340 0.021 0.000 0.281 365 L C -0.089 176.818 176.870 0.062 0.000 1.070 365 L CA -0.306 54.524 54.840 -0.016 0.000 0.805 365 L CB 0.719 42.798 42.059 0.034 0.000 1.174 365 L HN 0.572 nan 8.230 nan 0.000 0.434 366 I N -1.059 119.556 120.570 0.075 0.000 2.740 366 I HA 0.685 4.868 4.170 0.021 0.000 0.303 366 I C 0.660 176.877 176.117 0.166 0.000 1.044 366 I CA -0.410 60.985 61.300 0.158 0.000 1.064 366 I CB 1.789 39.856 38.000 0.112 0.000 1.249 366 I HN 0.664 nan 8.210 nan 0.000 0.433 367 T N -0.182 114.530 114.554 0.263 0.000 7.990 367 T HA -0.181 4.182 4.350 0.021 0.000 0.305 367 T C 0.528 175.362 174.700 0.223 0.000 2.080 367 T CA 1.681 63.934 62.100 0.255 0.000 3.423 367 T CB -1.879 67.067 68.868 0.129 0.000 1.630 367 T HN 1.249 nan 8.240 nan 0.000 0.911 368 T N -0.700 113.953 114.554 0.165 0.000 2.887 368 T HA 0.755 5.117 4.350 0.021 0.000 0.292 368 T C -0.256 174.516 174.700 0.119 0.000 1.087 368 T CA -1.091 60.995 62.100 -0.022 0.000 1.009 368 T CB 1.344 70.178 68.868 -0.056 0.000 1.203 368 T HN -0.010 nan 8.240 nan 0.000 0.518 369 F N 1.812 121.632 119.950 -0.217 0.000 2.626 369 F HA 0.218 4.758 4.527 0.022 0.000 0.354 369 F C 1.443 177.208 175.800 -0.057 0.000 1.168 369 F CA -0.514 57.437 58.000 -0.082 0.000 1.368 369 F CB -0.231 38.685 39.000 -0.140 0.000 1.092 369 F HN 0.487 nan 8.300 nan 0.000 0.612 370 Q N 1.270 121.137 119.800 0.112 0.000 2.417 370 Q HA 0.029 4.382 4.340 0.021 0.000 0.241 370 Q C 0.456 176.377 176.000 -0.132 0.000 1.008 370 Q CA 0.092 55.847 55.803 -0.079 0.000 0.901 370 Q CB 0.422 29.030 28.738 -0.217 0.000 1.259 370 Q HN 0.509 nan 8.270 nan 0.000 0.489 371 D N -0.568 119.768 120.400 -0.107 0.000 2.327 371 D HA 0.091 4.744 4.640 0.021 0.000 0.205 371 D C -0.372 175.794 176.300 -0.224 0.000 0.989 371 D CA 0.362 54.299 54.000 -0.105 0.000 0.873 371 D CB 0.780 41.555 40.800 -0.041 0.000 0.955 371 D HN 0.118 nan 8.370 nan 0.000 0.515 372 V N 0.011 119.718 119.914 -0.346 0.000 2.932 372 V HA 0.407 4.539 4.120 0.021 0.000 0.307 372 V C -1.890 173.865 176.094 -0.566 0.000 1.147 372 V CA -0.810 61.206 62.300 -0.473 0.000 0.951 372 V CB 1.500 33.034 31.823 -0.483 0.000 1.031 372 V HN -0.054 nan 8.190 nan 0.000 0.426 373 Y N 4.843 125.044 120.300 -0.166 0.000 2.393 373 Y HA 0.668 5.230 4.550 0.020 0.000 0.341 373 Y C -0.413 175.351 175.900 -0.226 0.000 0.988 373 Y CA -0.699 57.386 58.100 -0.026 0.000 1.078 373 Y CB 1.865 40.350 38.460 0.042 0.000 1.203 373 Y HN 0.545 nan 8.280 nan 0.000 0.453 374 F N 1.730 121.873 119.950 0.322 0.000 2.404 374 F HA 0.535 5.074 4.527 0.022 0.000 0.339 374 F C -0.281 175.676 175.800 0.262 0.000 1.105 374 F CA -1.065 57.093 58.000 0.263 0.000 1.087 374 F CB 1.201 40.395 39.000 0.323 0.000 1.143 374 F HN 0.065 nan 8.300 nan 0.000 0.491 375 V N 2.777 122.929 119.914 0.397 0.000 2.350 375 V HA 0.352 4.485 4.120 0.021 0.000 0.276 375 V C -0.148 176.151 176.094 0.342 0.000 1.028 375 V CA -0.612 61.867 62.300 0.298 0.000 0.860 375 V CB 1.040 32.971 31.823 0.180 0.000 0.990 375 V HN 0.790 nan 8.190 nan 0.000 0.453 376 S N 3.261 119.152 115.700 0.319 0.000 2.617 376 S HA 0.339 4.822 4.470 0.021 0.000 0.283 376 S C 0.928 175.592 174.600 0.107 0.000 1.189 376 S CA -0.722 57.622 58.200 0.240 0.000 1.036 376 S CB 1.748 65.017 63.200 0.115 0.000 1.014 376 S HN 0.780 nan 8.310 nan 0.000 0.522 377 E N 1.205 121.449 120.200 0.074 0.000 2.072 377 E HA 0.008 4.371 4.350 0.021 0.000 0.190 377 E C 0.668 177.210 176.600 -0.098 0.000 0.982 377 E CA 0.774 57.176 56.400 0.003 0.000 0.803 377 E CB 0.073 29.788 29.700 0.024 0.000 0.755 377 E HN 0.713 nan 8.360 nan 0.000 0.453 378 S N -2.077 113.538 115.700 -0.142 0.000 2.615 378 S HA 0.292 4.775 4.470 0.021 0.000 0.268 378 S C 0.442 174.892 174.600 -0.251 0.000 1.146 378 S CA -0.777 57.246 58.200 -0.294 0.000 0.818 378 S CB -0.281 62.797 63.200 -0.203 0.000 1.111 378 S HN 0.047 nan 8.310 nan 0.000 0.465 379 F N 0.888 120.653 119.950 -0.309 0.000 2.171 379 F HA -0.050 4.494 4.527 0.029 0.000 0.300 379 F C 2.478 178.150 175.800 -0.213 0.000 1.090 379 F CA 1.170 58.945 58.000 -0.376 0.000 1.293 379 F CB -0.237 38.619 39.000 -0.239 0.000 1.013 379 F HN 0.588 nan 8.300 nan 0.000 0.486 380 E N 0.608 120.843 120.200 0.058 0.000 2.058 380 E HA -0.243 4.120 4.350 0.021 0.000 0.194 380 E C 1.566 178.205 176.600 0.065 0.000 0.997 380 E CA 1.672 58.109 56.400 0.063 0.000 0.801 380 E CB -0.363 29.358 29.700 0.035 0.000 0.746 380 E HN 0.295 nan 8.360 nan 0.000 0.450 381 D N -0.438 119.984 120.400 0.036 0.000 2.117 381 D HA -0.081 4.571 4.640 0.021 0.000 0.198 381 D C 1.823 178.208 176.300 0.143 0.000 0.982 381 D CA 1.425 55.470 54.000 0.075 0.000 0.828 381 D CB -0.131 40.704 40.800 0.057 0.000 0.967 381 D HN 0.176 nan 8.370 nan 0.000 0.464 382 A N 0.574 123.453 122.820 0.099 0.000 1.908 382 A HA -0.230 4.103 4.320 0.021 0.000 0.218 382 A C 2.122 179.938 177.584 0.387 0.000 1.181 382 A CA 1.779 53.931 52.037 0.191 0.000 0.627 382 A CB -0.672 18.123 19.000 -0.341 0.000 0.818 382 A HN 0.232 nan 8.150 nan 0.000 0.445 383 K N -0.597 119.987 120.400 0.307 0.000 2.057 383 K HA -0.183 4.150 4.320 0.021 0.000 0.207 383 K C 1.839 178.616 176.600 0.295 0.000 1.049 383 K CA 1.544 58.104 56.287 0.455 0.000 0.931 383 K CB -0.114 32.590 32.500 0.339 0.000 0.714 383 K HN 0.433 nan 8.250 nan 0.000 0.440 384 E N 0.857 121.185 120.200 0.213 0.000 2.072 384 E HA -0.157 4.206 4.350 0.021 0.000 0.191 384 E C 1.929 178.632 176.600 0.171 0.000 0.985 384 E CA 1.132 57.627 56.400 0.159 0.000 0.801 384 E CB -0.001 29.768 29.700 0.114 0.000 0.750 384 E HN 0.340 nan 8.360 nan 0.000 0.452 385 K N 0.004 120.528 120.400 0.206 0.000 2.097 385 K HA -0.045 4.288 4.320 0.021 0.000 0.206 385 K C 2.126 178.864 176.600 0.231 0.000 1.049 385 K CA 0.950 57.342 56.287 0.176 0.000 0.933 385 K CB -0.049 32.531 32.500 0.135 0.000 0.717 385 K HN 0.048 nan 8.250 nan 0.000 0.442 386 M N 0.554 120.361 119.600 0.344 0.000 2.175 386 M HA -0.102 4.390 4.480 0.021 0.000 0.264 386 M C 1.920 178.380 176.300 0.267 0.000 1.063 386 M CA 1.511 57.026 55.300 0.359 0.000 1.119 386 M CB -0.733 32.100 32.600 0.389 0.000 1.377 386 M HN 0.091 nan 8.290 nan 0.000 0.415 387 R N 0.467 121.087 120.500 0.199 0.000 2.081 387 R HA -0.193 4.160 4.340 0.021 0.000 0.235 387 R C 2.113 178.478 176.300 0.108 0.000 1.131 387 R CA 1.852 58.027 56.100 0.126 0.000 0.960 387 R CB -0.396 29.965 30.300 0.102 0.000 0.856 387 R HN 0.627 nan 8.270 nan 0.000 0.436 388 E N 0.005 120.282 120.200 0.128 0.000 2.106 388 E HA -0.203 4.160 4.350 0.021 0.000 0.192 388 E C 1.762 178.434 176.600 0.121 0.000 0.984 388 E CA 0.974 57.435 56.400 0.101 0.000 0.806 388 E CB -0.423 29.333 29.700 0.093 0.000 0.750 388 E HN 0.301 nan 8.360 nan 0.000 0.458 389 F N 3.006 122.969 119.950 0.023 0.000 2.146 389 F HA -0.116 4.423 4.527 0.019 0.000 0.298 389 F C 2.349 178.157 175.800 0.013 0.000 1.096 389 F CA 2.132 60.139 58.000 0.012 0.000 1.275 389 F CB -0.601 38.408 39.000 0.014 0.000 1.008 389 F HN 0.131 nan 8.300 nan 0.000 0.480 390 T N -2.207 112.306 114.554 -0.068 0.000 2.915 390 T HA -0.154 4.208 4.350 0.021 0.000 0.269 390 T C 1.909 176.497 174.700 -0.187 0.000 1.071 390 T CA 1.303 63.296 62.100 -0.179 0.000 1.132 390 T CB -0.520 68.333 68.868 -0.026 0.000 0.878 390 T HN 0.290 nan 8.240 nan 0.000 0.479 391 K N 1.126 121.455 120.400 -0.118 0.000 2.148 391 K HA -0.063 4.270 4.320 0.021 0.000 0.204 391 K C 2.740 179.260 176.600 -0.134 0.000 1.050 391 K CA 1.689 57.918 56.287 -0.097 0.000 0.942 391 K CB -0.349 32.123 32.500 -0.046 0.000 0.724 391 K HN 0.650 nan 8.250 nan 0.000 0.446 392 T N -0.616 113.819 114.554 -0.198 0.000 3.055 392 T HA 0.029 4.391 4.350 0.021 0.000 0.265 392 T C 1.026 175.575 174.700 -0.250 0.000 1.111 392 T CA 0.104 62.084 62.100 -0.199 0.000 1.118 392 T CB -0.498 68.269 68.868 -0.169 0.000 0.909 392 T HN 0.224 nan 8.240 nan 0.000 0.501 393 I N 0.000 120.360 120.570 -0.350 0.000 2.984 393 I HA 0.000 4.183 4.170 0.021 0.000 0.288 393 I CA 0.000 61.132 61.300 -0.280 0.000 1.566 393 I CB 0.000 37.771 38.000 -0.381 0.000 1.214 393 I HN 0.000 nan 8.210 nan 0.000 0.494