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 2ckr_1_B DATA FIRST_RESID 126 DATA SEQUENCE GTPVERYGKV QVCGTQLCDE HGNPVQLRGM STHGIQWFDH cLTDSSLDAL DATA SEQUENCE AYDWKADIIR LSMYIQEDGY ETNPRGFTDR MHQLIDMATA RGLYVIVDWH DATA SEQUENCE ILTPGDPHYN LDRAKTFFAE IAQRHASKTN VLYEIANEPN GVSWASIKSY DATA SEQUENCE AEEVIPVIRQ RDPDSVIIVG TRGWSSLGVS EGSGPAEIAA NPVNASNIMY DATA SEQUENCE AFHFYAASHR DNYLNALREA SELFPVFVTQ FGTETYTGDG ANDFQMADRY DATA SEQUENCE IDLMAERKIG WTKWNYSDDF RSGAVFQPGT cASGGPWSGS SLKASGQWVR DATA SEQUENCE SKLQS 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 126 G C 0.000 174.879 174.900 -0.036 0.000 0.946 126 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 127 T N -0.803 113.736 114.554 -0.025 0.000 2.813 127 T HA 0.443 4.795 4.350 0.003 0.000 0.297 127 T C -1.344 173.325 174.700 -0.052 0.000 1.036 127 T CA -0.464 61.631 62.100 -0.008 0.000 1.044 127 T CB 1.565 70.435 68.868 0.003 0.000 0.993 127 T HN 0.147 nan 8.240 nan 0.000 0.535 128 P HA -0.097 nan 4.420 nan 0.000 0.216 128 P C 1.756 179.110 177.300 0.090 0.000 1.153 128 P CA 0.591 63.731 63.100 0.066 0.000 0.858 128 P CB -0.221 31.641 31.700 0.269 0.000 0.789 129 V N -0.220 119.641 119.914 -0.088 0.000 2.427 129 V HA -0.212 3.910 4.120 0.003 0.000 0.248 129 V C 2.272 178.338 176.094 -0.048 0.000 1.051 129 V CA 1.788 63.947 62.300 -0.235 0.000 1.048 129 V CB -1.172 30.395 31.823 -0.426 0.000 0.666 129 V HN 0.160 nan 8.190 nan 0.000 0.456 130 E N -0.408 119.754 120.200 -0.062 0.000 2.152 130 E HA -0.143 4.208 4.350 0.003 0.000 0.192 130 E C 2.490 179.056 176.600 -0.056 0.000 0.983 130 E CA 0.775 57.150 56.400 -0.041 0.000 0.818 130 E CB -0.062 29.611 29.700 -0.044 0.000 0.758 130 E HN 0.502 nan 8.360 nan 0.000 0.467 131 R N -0.616 119.781 120.500 -0.172 0.000 2.073 131 R HA -0.075 4.266 4.340 0.003 0.000 0.229 131 R C 1.396 177.566 176.300 -0.217 0.000 1.120 131 R CA 1.140 57.044 56.100 -0.326 0.000 0.967 131 R CB 0.068 29.938 30.300 -0.718 0.000 0.862 131 R HN 0.244 nan 8.270 nan 0.000 0.436 132 Y N -0.912 119.496 120.300 0.180 0.000 2.498 132 Y HA 0.311 4.863 4.550 0.002 0.000 0.259 132 Y C 1.560 177.588 175.900 0.213 0.000 1.086 132 Y CA 0.176 58.395 58.100 0.198 0.000 1.287 132 Y CB -0.148 38.429 38.460 0.195 0.000 1.146 132 Y HN 0.227 nan 8.280 nan 0.000 0.523 133 G N 1.098 110.099 108.800 0.335 0.000 2.566 133 G HA2 -0.387 3.575 3.960 0.003 0.000 0.280 133 G HA3 -0.387 3.575 3.960 0.003 0.000 0.280 133 G C 0.098 175.160 174.900 0.271 0.000 1.225 133 G CA 0.044 45.282 45.100 0.230 0.000 0.966 133 G HN 0.265 nan 8.290 nan 0.000 0.560 134 K N 1.148 121.645 120.400 0.161 0.000 2.167 134 K HA 0.417 4.738 4.320 0.003 0.000 0.275 134 K C 1.042 177.711 176.600 0.115 0.000 1.103 134 K CA 0.055 56.425 56.287 0.138 0.000 0.963 134 K CB -0.368 32.174 32.500 0.071 0.000 1.243 134 K HN 0.977 nan 8.250 nan 0.000 0.407 135 V N 1.431 121.428 119.914 0.139 0.000 2.843 135 V HA 0.231 4.352 4.120 0.003 0.000 0.305 135 V C -0.378 175.731 176.094 0.026 0.000 1.065 135 V CA -0.196 62.125 62.300 0.035 0.000 1.116 135 V CB 1.166 32.928 31.823 -0.102 0.000 0.968 135 V HN 0.648 nan 8.190 nan 0.000 0.487 136 Q N 2.147 121.953 119.800 0.009 0.000 2.435 136 Q HA 0.487 4.828 4.340 0.003 0.000 0.282 136 Q C -1.132 174.878 176.000 0.015 0.000 1.020 136 Q CA -0.800 55.012 55.803 0.015 0.000 0.820 136 Q CB 2.386 31.134 28.738 0.016 0.000 1.436 136 Q HN 0.726 nan 8.270 nan 0.000 0.395 137 V N 0.855 120.785 119.914 0.025 0.000 2.655 137 V HA 0.105 4.227 4.120 0.003 0.000 0.300 137 V C 0.121 176.235 176.094 0.034 0.000 1.044 137 V CA -0.038 62.285 62.300 0.038 0.000 1.095 137 V CB 0.958 32.813 31.823 0.053 0.000 0.952 137 V HN 0.823 nan 8.190 nan 0.000 0.485 138 C N 5.554 124.875 119.300 0.035 0.000 2.442 138 C HA 0.722 5.183 4.460 0.003 0.000 0.335 138 C C 0.946 175.958 174.990 0.036 0.000 1.134 138 C CA 0.357 59.394 59.018 0.031 0.000 1.344 138 C CB -0.388 27.367 27.740 0.024 0.000 1.956 138 C HN 1.423 nan 8.230 nan 0.000 0.438 139 G N 5.208 114.032 108.800 0.041 0.000 2.574 139 G HA2 -0.295 3.666 3.960 0.003 0.000 0.301 139 G HA3 -0.295 3.666 3.960 0.003 0.000 0.301 139 G C 0.789 175.727 174.900 0.064 0.000 1.166 139 G CA 1.239 46.365 45.100 0.044 0.000 0.971 139 G HN 1.770 nan 8.290 nan 0.000 0.542 140 T N -1.386 113.201 114.554 0.055 0.000 3.176 140 T HA 0.587 4.939 4.350 0.003 0.000 0.263 140 T C 0.512 175.254 174.700 0.070 0.000 1.021 140 T CA 0.980 63.124 62.100 0.073 0.000 0.905 140 T CB 0.340 69.226 68.868 0.031 0.000 1.057 140 T HN 0.744 nan 8.240 nan 0.000 0.558 141 Q N 0.471 120.306 119.800 0.057 0.000 2.423 141 Q HA 0.588 4.930 4.340 0.003 0.000 0.278 141 Q C -1.627 174.401 176.000 0.047 0.000 1.097 141 Q CA -1.237 54.595 55.803 0.047 0.000 0.809 141 Q CB 2.601 31.350 28.738 0.018 0.000 1.391 141 Q HN 0.202 nan 8.270 nan 0.000 0.428 142 L N 1.092 122.341 121.223 0.044 0.000 2.331 142 L HA 0.304 4.645 4.340 0.003 0.000 0.278 142 L C -1.193 175.659 176.870 -0.029 0.000 1.106 142 L CA 0.269 55.120 54.840 0.018 0.000 0.824 142 L CB 0.601 42.681 42.059 0.035 0.000 1.142 142 L HN 0.714 nan 8.230 nan 0.000 0.443 143 C N 3.243 122.526 119.300 -0.029 0.000 2.667 143 C HA 0.569 5.030 4.460 0.003 0.000 0.323 143 C C -0.199 174.773 174.990 -0.030 0.000 1.214 143 C CA -0.959 58.041 59.018 -0.030 0.000 1.721 143 C CB 1.577 29.320 27.740 0.004 0.000 2.275 143 C HN 0.925 nan 8.230 nan 0.000 0.491 144 D N 0.274 120.674 120.400 0.001 0.000 2.380 144 D HA 0.043 4.684 4.640 0.003 0.000 0.254 144 D C 0.866 177.216 176.300 0.084 0.000 1.288 144 D CA -0.347 53.709 54.000 0.093 0.000 1.008 144 D CB 0.228 41.172 40.800 0.238 0.000 1.099 144 D HN 0.805 nan 8.370 nan 0.000 0.537 145 E N -1.531 118.722 120.200 0.088 0.000 2.511 145 E HA -0.152 4.199 4.350 0.003 0.000 0.196 145 E C 0.259 176.664 176.600 -0.325 0.000 1.066 145 E CA 0.554 56.898 56.400 -0.093 0.000 0.871 145 E CB -0.368 29.258 29.700 -0.123 0.000 0.863 145 E HN 0.474 nan 8.360 nan 0.000 0.520 146 H N -0.438 118.672 119.070 0.067 0.000 2.662 146 H HA 0.243 4.800 4.556 0.003 0.000 0.268 146 H C 0.878 176.232 175.328 0.043 0.000 1.152 146 H CA 0.215 56.294 56.048 0.053 0.000 1.072 146 H CB 1.483 31.278 29.762 0.055 0.000 1.660 146 H HN 0.404 nan 8.280 nan 0.000 0.584 147 G N 1.632 110.493 108.800 0.101 0.000 2.176 147 G HA2 -0.269 3.692 3.960 0.003 0.000 0.253 147 G HA3 -0.269 3.692 3.960 0.003 0.000 0.253 147 G C -0.130 174.807 174.900 0.061 0.000 0.979 147 G CA -0.153 44.987 45.100 0.067 0.000 0.641 147 G HN 0.404 nan 8.290 nan 0.000 0.530 148 N N 2.289 121.037 118.700 0.079 0.000 2.444 148 N HA 0.510 5.251 4.740 0.003 0.000 0.271 148 N C -2.643 172.876 175.510 0.015 0.000 1.069 148 N CA -1.378 51.704 53.050 0.054 0.000 0.965 148 N CB 1.209 39.742 38.487 0.077 0.000 1.092 148 N HN 0.077 nan 8.380 nan 0.000 0.476 149 P HA -0.063 nan 4.420 nan 0.000 0.264 149 P C -0.824 176.426 177.300 -0.083 0.000 1.183 149 P CA 0.057 63.137 63.100 -0.034 0.000 0.763 149 P CB 0.683 32.371 31.700 -0.020 0.000 0.807 150 V N 3.502 123.326 119.914 -0.151 0.000 2.789 150 V HA 0.326 4.448 4.120 0.003 0.000 0.311 150 V C -0.936 175.011 176.094 -0.244 0.000 1.073 150 V CA -0.657 61.468 62.300 -0.293 0.000 0.921 150 V CB 2.000 33.465 31.823 -0.596 0.000 1.009 150 V HN 0.414 nan 8.190 nan 0.000 0.426 151 Q N 5.510 125.168 119.800 -0.237 0.000 2.372 151 Q HA 0.523 4.864 4.340 0.003 0.000 0.259 151 Q C -1.545 174.306 176.000 -0.247 0.000 0.993 151 Q CA -0.538 55.145 55.803 -0.200 0.000 0.854 151 Q CB 1.298 29.952 28.738 -0.140 0.000 1.231 151 Q HN 0.763 nan 8.270 nan 0.000 0.462 152 L N 4.707 125.801 121.223 -0.215 0.000 2.265 152 L HA 0.534 4.875 4.340 0.003 0.000 0.288 152 L C -0.104 176.604 176.870 -0.271 0.000 1.058 152 L CA -0.340 54.407 54.840 -0.155 0.000 0.809 152 L CB 0.954 42.991 42.059 -0.036 0.000 1.179 152 L HN 0.481 nan 8.230 nan 0.000 0.429 153 R N 2.317 122.581 120.500 -0.395 0.000 2.621 153 R HA 0.851 5.193 4.340 0.003 0.000 0.292 153 R C -0.113 175.934 176.300 -0.421 0.000 0.969 153 R CA -0.657 54.928 56.100 -0.857 0.000 0.887 153 R CB 2.351 31.850 30.300 -1.335 0.000 1.180 153 R HN 0.803 nan 8.270 nan 0.000 0.450 154 G N 1.527 110.175 108.800 -0.254 0.000 2.450 154 G HA2 0.387 4.348 3.960 0.003 0.000 0.273 154 G HA3 0.387 4.348 3.960 0.003 0.000 0.273 154 G C -1.681 173.357 174.900 0.229 0.000 1.221 154 G CA -0.595 44.531 45.100 0.044 0.000 0.900 154 G HN 0.209 nan 8.290 nan 0.000 0.483 155 M N 0.679 120.348 119.600 0.115 0.000 2.530 155 M HA 0.631 5.112 4.480 0.003 0.000 0.307 155 M C -0.289 176.054 176.300 0.071 0.000 1.161 155 M CA -0.810 54.546 55.300 0.094 0.000 0.903 155 M CB 1.576 34.122 32.600 -0.090 0.000 1.711 155 M HN 0.541 nan 8.290 nan 0.000 0.451 156 S N 1.215 116.983 115.700 0.113 0.000 2.508 156 S HA 0.555 5.027 4.470 0.003 0.000 0.284 156 S C 0.181 174.802 174.600 0.035 0.000 1.192 156 S CA -0.410 57.869 58.200 0.131 0.000 1.070 156 S CB 0.744 64.123 63.200 0.298 0.000 1.004 156 S HN 0.771 nan 8.310 nan 0.000 0.493 157 T N 2.285 116.864 114.554 0.042 0.000 2.802 157 T HA 0.239 4.590 4.350 0.003 0.000 0.305 157 T C 0.308 174.933 174.700 -0.124 0.000 1.053 157 T CA -0.045 62.064 62.100 0.015 0.000 1.058 157 T CB 0.199 69.116 68.868 0.081 0.000 0.988 157 T HN 0.791 nan 8.240 nan 0.000 0.539 158 H N -0.139 118.750 119.070 -0.300 0.000 2.408 158 H HA 0.477 5.034 4.556 0.002 0.000 0.352 158 H C 1.383 176.801 175.328 0.149 0.000 1.607 158 H CA 0.211 56.062 56.048 -0.330 0.000 1.445 158 H CB 0.032 29.534 29.762 -0.434 0.000 1.664 158 H HN 1.028 nan 8.280 nan 0.000 0.605 159 G N 0.786 110.019 108.800 0.722 0.000 2.265 159 G HA2 0.012 3.973 3.960 0.003 0.000 0.240 159 G HA3 0.012 3.973 3.960 0.003 0.000 0.240 159 G C 1.219 176.305 174.900 0.310 0.000 1.270 159 G CA 0.342 45.716 45.100 0.456 0.000 0.901 159 G HN 0.770 nan 8.290 nan 0.000 0.507 160 I N 0.660 121.361 120.570 0.218 0.000 2.830 160 I HA -0.099 4.072 4.170 0.003 0.000 0.263 160 I C 2.166 178.384 176.117 0.169 0.000 1.230 160 I CA 0.966 62.392 61.300 0.211 0.000 1.480 160 I CB -0.038 38.085 38.000 0.205 0.000 1.095 160 I HN 0.575 nan 8.210 nan 0.000 0.455 161 Q N 0.821 120.673 119.800 0.087 0.000 2.369 161 Q HA -0.162 4.180 4.340 0.003 0.000 0.206 161 Q C 1.253 177.161 176.000 -0.153 0.000 0.963 161 Q CA 1.342 57.137 55.803 -0.013 0.000 0.894 161 Q CB -0.329 28.285 28.738 -0.205 0.000 0.965 161 Q HN 0.751 nan 8.270 nan 0.000 0.475 162 W N -0.953 120.308 121.300 -0.066 0.000 2.866 162 W HA 0.295 4.956 4.660 0.002 0.000 0.258 162 W C 0.445 176.605 176.519 -0.599 0.000 1.183 162 W CA -0.377 56.719 57.345 -0.415 0.000 1.451 162 W CB 0.119 29.213 29.460 -0.609 0.000 0.959 162 W HN 0.015 nan 8.180 nan 0.000 0.622 163 F N 0.492 120.622 119.950 0.300 0.000 2.835 163 F HA 0.164 4.693 4.527 0.003 0.000 0.342 163 F C 1.311 177.216 175.800 0.175 0.000 1.202 163 F CA -0.669 57.468 58.000 0.228 0.000 1.240 163 F CB -0.228 38.812 39.000 0.066 0.000 1.005 163 F HN -0.294 nan 8.300 nan 0.000 0.507 164 D N 0.530 121.111 120.400 0.302 0.000 2.149 164 D HA -0.230 4.412 4.640 0.003 0.000 0.198 164 D C 2.438 178.855 176.300 0.194 0.000 0.990 164 D CA 1.724 55.838 54.000 0.190 0.000 0.839 164 D CB -0.016 40.842 40.800 0.096 0.000 0.948 164 D HN 0.424 nan 8.370 nan 0.000 0.460 165 H N -1.098 118.009 119.070 0.061 0.000 2.545 165 H HA 0.008 4.566 4.556 0.003 0.000 0.282 165 H C 1.677 177.057 175.328 0.088 0.000 1.020 165 H CA 0.681 56.764 56.048 0.059 0.000 1.243 165 H CB -1.206 28.582 29.762 0.043 0.000 1.377 165 H HN 0.237 nan 8.280 nan 0.000 0.581 166 c N 1.081 119.580 118.600 -0.169 0.000 2.539 166 c HA 0.229 4.801 4.570 0.003 0.000 0.268 166 c C 1.292 175.306 174.090 -0.126 0.000 1.395 166 c CA -0.248 55.994 56.329 -0.146 0.000 1.757 166 c CB -0.874 41.574 42.510 -0.103 0.000 1.851 166 c HN 0.351 nan 8.230 nan 0.000 0.545 167 L N 2.084 123.279 121.223 -0.047 0.000 2.335 167 L HA 0.331 4.673 4.340 0.003 0.000 0.268 167 L C 0.376 177.209 176.870 -0.063 0.000 1.037 167 L CA 0.233 55.040 54.840 -0.056 0.000 0.895 167 L CB 0.143 42.206 42.059 0.005 0.000 1.266 167 L HN 0.272 nan 8.230 nan 0.000 0.439 168 T N -4.070 110.408 114.554 -0.126 0.000 2.888 168 T HA 0.228 4.579 4.350 0.003 0.000 0.288 168 T C 0.644 175.280 174.700 -0.107 0.000 1.063 168 T CA -0.681 61.373 62.100 -0.077 0.000 1.010 168 T CB 2.332 71.186 68.868 -0.023 0.000 1.214 168 T HN 0.294 nan 8.240 nan 0.000 0.533 169 D N 0.527 120.898 120.400 -0.048 0.000 2.133 169 D HA -0.176 4.466 4.640 0.003 0.000 0.192 169 D C 2.090 178.354 176.300 -0.060 0.000 1.001 169 D CA 2.176 56.153 54.000 -0.039 0.000 0.844 169 D CB -0.401 40.405 40.800 0.010 0.000 0.944 169 D HN 0.499 nan 8.370 nan 0.000 0.447 170 S N -0.883 114.805 115.700 -0.020 0.000 2.355 170 S HA -0.153 4.319 4.470 0.003 0.000 0.222 170 S C 2.130 176.549 174.600 -0.303 0.000 1.031 170 S CA 2.165 60.389 58.200 0.039 0.000 0.993 170 S CB -0.495 62.887 63.200 0.304 0.000 0.859 170 S HN 0.468 nan 8.310 nan 0.000 0.453 171 S N 1.043 116.308 115.700 -0.725 0.000 2.406 171 S HA 0.105 4.576 4.470 0.003 0.000 0.228 171 S C 1.901 176.121 174.600 -0.634 0.000 1.020 171 S CA 0.818 58.180 58.200 -1.395 0.000 0.965 171 S CB -0.638 61.615 63.200 -1.578 0.000 0.798 171 S HN 0.533 nan 8.310 nan 0.000 0.488 172 L N 1.043 122.014 121.223 -0.420 0.000 2.179 172 L HA 0.015 4.356 4.340 0.003 0.000 0.208 172 L C 2.224 178.849 176.870 -0.409 0.000 1.096 172 L CA 1.125 55.745 54.840 -0.366 0.000 0.779 172 L CB -0.606 41.296 42.059 -0.262 0.000 0.922 172 L HN 0.211 nan 8.230 nan 0.000 0.443 173 D N 0.557 120.749 120.400 -0.348 0.000 2.117 173 D HA -0.157 4.484 4.640 0.003 0.000 0.197 173 D C 2.240 178.359 176.300 -0.303 0.000 0.987 173 D CA 1.470 55.228 54.000 -0.404 0.000 0.829 173 D CB -0.021 40.753 40.800 -0.044 0.000 0.961 173 D HN 0.270 nan 8.370 nan 0.000 0.460 174 A N 0.600 123.319 122.820 -0.169 0.000 1.877 174 A HA -0.153 4.169 4.320 0.003 0.000 0.216 174 A C 2.132 179.657 177.584 -0.099 0.000 1.186 174 A CA 1.146 53.187 52.037 0.006 0.000 0.620 174 A CB -0.823 18.216 19.000 0.065 0.000 0.822 174 A HN 0.260 nan 8.150 nan 0.000 0.443 175 L N -0.372 120.616 121.223 -0.391 0.000 2.042 175 L HA -0.087 4.254 4.340 0.003 0.000 0.210 175 L C 2.621 179.352 176.870 -0.232 0.000 1.076 175 L CA 2.318 56.842 54.840 -0.527 0.000 0.749 175 L CB -0.770 40.785 42.059 -0.840 0.000 0.893 175 L HN 0.355 nan 8.230 nan 0.000 0.432 176 A N -1.659 120.969 122.820 -0.320 0.000 1.855 176 A HA -0.135 4.187 4.320 0.003 0.000 0.213 176 A C 2.098 179.656 177.584 -0.043 0.000 1.195 176 A CA 1.678 53.553 52.037 -0.270 0.000 0.610 176 A CB -0.879 17.794 19.000 -0.546 0.000 0.837 176 A HN 0.573 nan 8.150 nan 0.000 0.444 177 Y N -1.595 118.740 120.300 0.059 0.000 2.436 177 Y HA 0.018 4.570 4.550 0.002 0.000 0.288 177 Y C 2.249 178.227 175.900 0.130 0.000 1.112 177 Y CA 0.502 58.650 58.100 0.079 0.000 1.220 177 Y CB 0.096 38.594 38.460 0.063 0.000 1.073 177 Y HN 0.408 nan 8.280 nan 0.000 0.552 178 D N -0.874 119.725 120.400 0.332 0.000 2.269 178 D HA -0.086 4.556 4.640 0.003 0.000 0.220 178 D C 1.452 177.981 176.300 0.383 0.000 0.962 178 D CA 0.918 55.129 54.000 0.351 0.000 0.884 178 D CB -0.173 40.883 40.800 0.427 0.000 1.023 178 D HN 0.106 nan 8.370 nan 0.000 0.484 179 W N 1.431 122.794 121.300 0.106 0.000 2.584 179 W HA 0.220 4.882 4.660 0.004 0.000 0.264 179 W C 0.467 177.020 176.519 0.056 0.000 1.264 179 W CA 0.362 57.761 57.345 0.089 0.000 1.306 179 W CB 0.068 29.583 29.460 0.091 0.000 1.110 179 W HN -0.085 nan 8.180 nan 0.000 0.606 180 K N -1.250 119.309 120.400 0.265 0.000 3.129 180 K HA -0.182 4.139 4.320 0.003 0.000 0.273 180 K C 0.189 176.867 176.600 0.130 0.000 1.123 180 K CA 0.918 57.303 56.287 0.164 0.000 0.800 180 K CB -2.356 30.220 32.500 0.127 0.000 1.238 180 K HN 0.174 nan 8.250 nan 0.000 0.492 181 A N 0.934 123.830 122.820 0.126 0.000 2.483 181 A HA 0.145 4.466 4.320 0.003 0.000 0.238 181 A C 1.180 178.797 177.584 0.054 0.000 1.070 181 A CA 0.267 52.343 52.037 0.064 0.000 0.770 181 A CB 0.266 19.270 19.000 0.008 0.000 1.008 181 A HN 0.223 nan 8.150 nan 0.000 0.497 182 D N 0.156 120.594 120.400 0.063 0.000 2.327 182 D HA 0.179 4.821 4.640 0.003 0.000 0.205 182 D C 0.176 176.601 176.300 0.208 0.000 0.989 182 D CA 0.995 55.092 54.000 0.162 0.000 0.873 182 D CB 0.399 41.301 40.800 0.170 0.000 0.955 182 D HN 0.518 nan 8.370 nan 0.000 0.515 183 I N 0.195 120.834 120.570 0.114 0.000 2.841 183 I HA 0.349 4.520 4.170 0.003 0.000 0.298 183 I C -2.038 174.106 176.117 0.045 0.000 1.304 183 I CA -0.881 60.498 61.300 0.131 0.000 1.019 183 I CB 3.025 41.130 38.000 0.174 0.000 1.282 183 I HN -0.294 nan 8.210 nan 0.000 0.432 184 I N 6.346 126.927 120.570 0.018 0.000 2.582 184 I HA 0.506 4.678 4.170 0.003 0.000 0.292 184 I C -1.178 174.949 176.117 0.017 0.000 1.066 184 I CA -0.713 60.572 61.300 -0.025 0.000 1.053 184 I CB 1.536 39.470 38.000 -0.110 0.000 1.241 184 I HN 0.670 nan 8.210 nan 0.000 0.421 185 R N 7.913 128.444 120.500 0.053 0.000 2.255 185 R HA 0.531 4.872 4.340 0.003 0.000 0.326 185 R C -1.715 174.640 176.300 0.092 0.000 0.986 185 R CA -0.620 55.532 56.100 0.087 0.000 0.847 185 R CB 1.043 31.433 30.300 0.150 0.000 1.111 185 R HN 0.677 nan 8.270 nan 0.000 0.452 186 L N 4.058 125.337 121.223 0.092 0.000 2.270 186 L HA 0.277 4.618 4.340 0.003 0.000 0.286 186 L C -0.299 176.654 176.870 0.140 0.000 1.059 186 L CA -0.396 54.506 54.840 0.103 0.000 0.839 186 L CB 1.610 43.722 42.059 0.089 0.000 1.221 186 L HN 0.627 nan 8.230 nan 0.000 0.431 187 S N 4.940 120.723 115.700 0.139 0.000 2.400 187 S HA 0.382 4.853 4.470 0.003 0.000 0.295 187 S C -0.111 174.536 174.600 0.078 0.000 1.113 187 S CA -0.324 57.938 58.200 0.103 0.000 1.064 187 S CB 0.704 63.941 63.200 0.062 0.000 0.990 187 S HN 0.549 nan 8.310 nan 0.000 0.502 188 M N 5.023 124.647 119.600 0.040 0.000 2.044 188 M HA 0.382 4.863 4.480 0.003 0.000 0.333 188 M C -1.478 174.727 176.300 -0.158 0.000 1.004 188 M CA -0.668 54.610 55.300 -0.035 0.000 0.954 188 M CB 0.362 32.893 32.600 -0.115 0.000 1.468 188 M HN 0.522 nan 8.290 nan 0.000 0.414 189 Y N 3.685 123.823 120.300 -0.270 0.000 2.550 189 Y HA -0.029 4.522 4.550 0.002 0.000 0.343 189 Y C 1.100 176.696 175.900 -0.507 0.000 1.245 189 Y CA 0.232 58.151 58.100 -0.302 0.000 1.462 189 Y CB 0.486 38.747 38.460 -0.331 0.000 1.340 189 Y HN 0.589 nan 8.280 nan 0.000 0.604 190 I N -0.192 120.161 120.570 -0.362 0.000 2.899 190 I HA 0.021 4.192 4.170 0.003 0.000 0.257 190 I C 0.864 176.859 176.117 -0.205 0.000 1.115 190 I CA 0.490 61.520 61.300 -0.450 0.000 1.451 190 I CB -0.971 36.635 38.000 -0.658 0.000 1.251 190 I HN 0.555 nan 8.210 nan 0.000 0.456 191 Q N 0.909 120.654 119.800 -0.092 0.000 2.214 191 Q HA 0.216 4.558 4.340 0.003 0.000 0.168 191 Q C -0.082 175.914 176.000 -0.006 0.000 1.047 191 Q CA -0.237 55.558 55.803 -0.012 0.000 1.102 191 Q CB 0.136 28.890 28.738 0.027 0.000 1.458 191 Q HN 0.142 nan 8.270 nan 0.000 0.561 192 E N 0.923 121.151 120.200 0.047 0.000 2.360 192 E HA -0.301 4.050 4.350 0.003 0.000 0.238 192 E C -1.004 175.538 176.600 -0.097 0.000 1.186 192 E CA 0.487 56.925 56.400 0.064 0.000 0.719 192 E CB -1.446 28.342 29.700 0.147 0.000 1.236 192 E HN 0.602 nan 8.360 nan 0.000 0.386 193 D N -3.165 117.196 120.400 -0.064 0.000 3.041 193 D HA -0.165 4.476 4.640 0.003 0.000 0.220 193 D C 0.710 176.889 176.300 -0.202 0.000 1.157 193 D CA 1.480 55.433 54.000 -0.078 0.000 0.876 193 D CB -1.388 39.421 40.800 0.015 0.000 1.107 193 D HN 0.570 nan 8.370 nan 0.000 0.422 194 G N -0.510 108.075 108.800 -0.358 0.000 2.975 194 G HA2 0.227 4.188 3.960 0.003 0.000 0.159 194 G HA3 0.227 4.188 3.960 0.003 0.000 0.159 194 G C 0.773 175.026 174.900 -1.077 0.000 1.525 194 G CA 0.167 44.825 45.100 -0.737 0.000 1.075 194 G HN 0.215 nan 8.290 nan 0.000 0.574 195 Y N 1.416 120.965 120.300 -1.251 0.000 2.139 195 Y HA -0.299 4.252 4.550 0.002 0.000 0.282 195 Y C 2.961 178.627 175.900 -0.389 0.000 1.179 195 Y CA 2.973 60.512 58.100 -0.935 0.000 1.161 195 Y CB -0.086 37.959 38.460 -0.692 0.000 0.970 195 Y HN 0.655 nan 8.280 nan 0.000 0.511 196 E N -0.810 119.294 120.200 -0.159 0.000 2.209 196 E HA -0.233 4.118 4.350 0.003 0.000 0.196 196 E C 1.843 178.382 176.600 -0.103 0.000 0.993 196 E CA 1.821 58.179 56.400 -0.070 0.000 0.819 196 E CB -0.759 28.952 29.700 0.019 0.000 0.745 196 E HN 0.613 nan 8.360 nan 0.000 0.477 197 T N -1.707 112.784 114.554 -0.104 0.000 2.985 197 T HA -0.091 4.261 4.350 0.003 0.000 0.266 197 T C 0.960 175.670 174.700 0.018 0.000 1.076 197 T CA 0.970 63.062 62.100 -0.014 0.000 1.135 197 T CB 0.005 68.896 68.868 0.038 0.000 0.890 197 T HN 0.133 nan 8.240 nan 0.000 0.480 198 N N 0.970 119.687 118.700 0.029 0.000 2.785 198 N HA 0.320 5.061 4.740 0.003 0.000 0.224 198 N C -2.769 172.718 175.510 -0.038 0.000 1.448 198 N CA -1.722 51.359 53.050 0.050 0.000 0.748 198 N CB 1.315 39.878 38.487 0.127 0.000 1.385 198 N HN -0.084 nan 8.380 nan 0.000 0.538 199 P HA -0.174 nan 4.420 nan 0.000 0.216 199 P C 1.365 178.575 177.300 -0.149 0.000 1.157 199 P CA 1.232 63.941 63.100 -0.651 0.000 0.880 199 P CB 0.444 31.862 31.700 -0.470 0.000 0.791 200 R N -0.127 120.352 120.500 -0.035 0.000 2.066 200 R HA -0.048 4.294 4.340 0.003 0.000 0.232 200 R C 2.367 178.699 176.300 0.054 0.000 1.131 200 R CA 2.175 58.300 56.100 0.042 0.000 0.955 200 R CB -1.569 28.749 30.300 0.030 0.000 0.851 200 R HN 0.158 nan 8.270 nan 0.000 0.432 201 G N -0.767 108.041 108.800 0.013 0.000 2.421 201 G HA2 -0.230 3.731 3.960 0.003 0.000 0.216 201 G HA3 -0.230 3.731 3.960 0.003 0.000 0.216 201 G C 1.237 176.092 174.900 -0.076 0.000 1.171 201 G CA 0.749 45.815 45.100 -0.057 0.000 0.775 201 G HN 0.328 nan 8.290 nan 0.000 0.543 202 F N 1.397 121.339 119.950 -0.013 0.000 2.146 202 F HA -0.025 4.503 4.527 0.002 0.000 0.298 202 F C 3.133 179.016 175.800 0.138 0.000 1.096 202 F CA 1.677 59.706 58.000 0.047 0.000 1.275 202 F CB -0.584 38.443 39.000 0.045 0.000 1.008 202 F HN 0.036 nan 8.300 nan 0.000 0.480 203 T N -0.797 113.973 114.554 0.360 0.000 2.746 203 T HA -0.184 4.168 4.350 0.003 0.000 0.267 203 T C 1.447 176.164 174.700 0.028 0.000 1.039 203 T CA 1.660 63.936 62.100 0.293 0.000 1.142 203 T CB -0.340 68.712 68.868 0.307 0.000 0.866 203 T HN 0.133 nan 8.240 nan 0.000 0.444 204 D N 0.499 120.958 120.400 0.099 0.000 2.144 204 D HA -0.047 4.594 4.640 0.003 0.000 0.200 204 D C 2.348 178.717 176.300 0.115 0.000 0.978 204 D CA 0.808 54.891 54.000 0.139 0.000 0.833 204 D CB -0.208 40.659 40.800 0.112 0.000 0.961 204 D HN 0.122 nan 8.370 nan 0.000 0.470 205 R N 0.234 120.773 120.500 0.064 0.000 2.092 205 R HA 0.008 4.349 4.340 0.003 0.000 0.231 205 R C 1.965 178.321 176.300 0.093 0.000 1.119 205 R CA 0.924 57.054 56.100 0.050 0.000 0.970 205 R CB -0.379 29.906 30.300 -0.024 0.000 0.864 205 R HN 0.051 nan 8.270 nan 0.000 0.440 206 M N -0.080 119.590 119.600 0.118 0.000 2.132 206 M HA -0.111 4.370 4.480 0.003 0.000 0.263 206 M C 1.936 178.295 176.300 0.098 0.000 1.065 206 M CA 1.563 56.937 55.300 0.123 0.000 1.122 206 M CB -1.170 31.567 32.600 0.228 0.000 1.365 206 M HN 0.220 nan 8.290 nan 0.000 0.411 207 H N -0.051 119.113 119.070 0.158 0.000 2.319 207 H HA -0.179 4.379 4.556 0.002 0.000 0.299 207 H C 2.081 177.494 175.328 0.142 0.000 1.092 207 H CA 1.797 57.964 56.048 0.199 0.000 1.302 207 H CB -0.534 29.353 29.762 0.209 0.000 1.373 207 H HN 0.511 nan 8.280 nan 0.000 0.497 208 Q N 0.358 120.293 119.800 0.225 0.000 2.084 208 Q HA -0.104 4.237 4.340 0.003 0.000 0.202 208 Q C 2.441 178.493 176.000 0.086 0.000 0.978 208 Q CA 1.018 56.900 55.803 0.131 0.000 0.844 208 Q CB -0.016 28.777 28.738 0.090 0.000 0.898 208 Q HN 0.381 nan 8.270 nan 0.000 0.426 209 L N 0.153 121.419 121.223 0.071 0.000 2.093 209 L HA -0.176 4.166 4.340 0.003 0.000 0.208 209 L C 2.321 179.197 176.870 0.010 0.000 1.085 209 L CA 0.718 55.578 54.840 0.033 0.000 0.755 209 L CB -0.259 41.823 42.059 0.038 0.000 0.904 209 L HN 0.310 nan 8.230 nan 0.000 0.435 210 I N -0.203 120.371 120.570 0.007 0.000 2.179 210 I HA -0.314 3.858 4.170 0.003 0.000 0.242 210 I C 2.081 178.202 176.117 0.006 0.000 1.088 210 I CA 1.289 62.555 61.300 -0.056 0.000 1.357 210 I CB -0.376 37.473 38.000 -0.251 0.000 1.051 210 I HN 0.253 nan 8.210 nan 0.000 0.409 211 D N 0.490 120.941 120.400 0.085 0.000 2.117 211 D HA -0.170 4.472 4.640 0.003 0.000 0.197 211 D C 2.301 178.618 176.300 0.028 0.000 0.987 211 D CA 1.410 55.458 54.000 0.081 0.000 0.829 211 D CB -0.171 40.689 40.800 0.100 0.000 0.961 211 D HN 0.312 nan 8.370 nan 0.000 0.460 212 M N 0.273 119.881 119.600 0.014 0.000 2.132 212 M HA -0.100 4.382 4.480 0.003 0.000 0.263 212 M C 2.262 178.535 176.300 -0.046 0.000 1.065 212 M CA 1.296 56.588 55.300 -0.014 0.000 1.122 212 M CB -0.092 32.495 32.600 -0.022 0.000 1.365 212 M HN -0.024 nan 8.290 nan 0.000 0.411 213 A N -0.183 122.605 122.820 -0.054 0.000 1.898 213 A HA -0.128 4.193 4.320 0.003 0.000 0.216 213 A C 2.162 179.699 177.584 -0.079 0.000 1.181 213 A CA 2.088 54.075 52.037 -0.083 0.000 0.620 213 A CB -1.099 17.853 19.000 -0.080 0.000 0.819 213 A HN 0.442 nan 8.150 nan 0.000 0.442 214 T N 0.424 114.944 114.554 -0.056 0.000 2.788 214 T HA -0.016 4.335 4.350 0.003 0.000 0.268 214 T C 2.065 176.741 174.700 -0.039 0.000 1.044 214 T CA 1.424 63.490 62.100 -0.057 0.000 1.139 214 T CB -0.370 68.484 68.868 -0.023 0.000 0.867 214 T HN 0.574 nan 8.240 nan 0.000 0.454 215 A N 1.133 123.942 122.820 -0.018 0.000 2.172 215 A HA 0.029 4.351 4.320 0.003 0.000 0.216 215 A C 2.121 179.718 177.584 0.023 0.000 1.154 215 A CA 0.842 52.882 52.037 0.004 0.000 0.701 215 A CB -0.279 18.728 19.000 0.013 0.000 0.789 215 A HN 0.396 nan 8.150 nan 0.000 0.465 216 R N -1.564 118.924 120.500 -0.019 0.000 2.432 216 R HA 0.294 4.635 4.340 0.003 0.000 0.260 216 R C 0.997 177.292 176.300 -0.008 0.000 0.935 216 R CA 0.504 56.590 56.100 -0.023 0.000 1.080 216 R CB 0.280 30.456 30.300 -0.207 0.000 1.155 216 R HN 0.548 nan 8.270 nan 0.000 0.531 217 G N 1.347 110.128 108.800 -0.031 0.000 2.160 217 G HA2 -0.267 3.695 3.960 0.003 0.000 0.244 217 G HA3 -0.267 3.695 3.960 0.003 0.000 0.244 217 G C -0.101 174.730 174.900 -0.115 0.000 1.022 217 G CA -0.116 44.948 45.100 -0.060 0.000 0.741 217 G HN 0.159 nan 8.290 nan 0.000 0.508 218 L N -0.459 120.685 121.223 -0.132 0.000 2.322 218 L HA 0.596 4.937 4.340 0.003 0.000 0.279 218 L C 0.811 177.563 176.870 -0.197 0.000 1.036 218 L CA -1.547 53.226 54.840 -0.111 0.000 0.807 218 L CB 0.836 42.846 42.059 -0.082 0.000 1.226 218 L HN 0.101 nan 8.230 nan 0.000 0.433 219 Y N 1.262 121.565 120.300 0.005 0.000 2.457 219 Y HA 0.263 4.814 4.550 0.002 0.000 0.341 219 Y C 0.253 176.126 175.900 -0.045 0.000 1.240 219 Y CA -0.075 58.018 58.100 -0.011 0.000 1.437 219 Y CB 0.799 39.265 38.460 0.011 0.000 1.328 219 Y HN 0.139 nan 8.280 nan 0.000 0.588 220 V N 4.601 124.557 119.914 0.070 0.000 2.623 220 V HA 0.348 4.469 4.120 0.003 0.000 0.304 220 V C -0.444 175.618 176.094 -0.053 0.000 1.054 220 V CA -1.031 61.261 62.300 -0.013 0.000 0.882 220 V CB 1.729 33.514 31.823 -0.064 0.000 1.002 220 V HN 0.526 nan 8.190 nan 0.000 0.424 221 I N 4.353 124.897 120.570 -0.043 0.000 2.321 221 I HA 0.371 4.542 4.170 0.003 0.000 0.291 221 I C -0.279 175.849 176.117 0.018 0.000 0.998 221 I CA -0.754 60.514 61.300 -0.053 0.000 1.227 221 I CB 1.840 39.805 38.000 -0.059 0.000 1.368 221 I HN 0.302 nan 8.210 nan 0.000 0.466 222 V N 5.188 125.120 119.914 0.030 0.000 2.353 222 V HA 0.105 4.226 4.120 0.003 0.000 0.264 222 V C -0.154 176.145 176.094 0.342 0.000 1.049 222 V CA -0.284 62.123 62.300 0.178 0.000 0.896 222 V CB 0.997 32.933 31.823 0.188 0.000 1.025 222 V HN 0.650 nan 8.190 nan 0.000 0.475 223 D N 5.033 125.616 120.400 0.304 0.000 2.412 223 D HA 0.074 4.715 4.640 0.003 0.000 0.224 223 D C -0.244 176.266 176.300 0.349 0.000 1.093 223 D CA -0.533 53.669 54.000 0.336 0.000 0.850 223 D CB 0.653 41.623 40.800 0.285 0.000 1.046 223 D HN 0.609 nan 8.370 nan 0.000 0.507 224 W N 5.665 127.104 121.300 0.231 0.000 2.581 224 W HA 0.076 4.737 4.660 0.002 0.000 0.359 224 W C -0.610 175.931 176.519 0.038 0.000 1.167 224 W CA -0.399 56.995 57.345 0.082 0.000 1.517 224 W CB 0.056 29.690 29.460 0.289 0.000 1.519 224 W HN 0.574 nan 8.180 nan 0.000 0.431 225 H N 6.548 125.414 119.070 -0.341 0.000 2.680 225 H HA 0.161 4.718 4.556 0.002 0.000 0.224 225 H C 0.371 175.408 175.328 -0.484 0.000 1.866 225 H CA -0.395 55.435 56.048 -0.364 0.000 1.302 225 H CB -0.587 28.906 29.762 -0.448 0.000 1.709 225 H HN 0.386 nan 8.280 nan 0.000 0.537 226 I N 0.111 120.428 120.570 -0.421 0.000 2.696 226 I HA 0.155 4.326 4.170 0.003 0.000 0.284 226 I C 0.061 175.984 176.117 -0.324 0.000 1.129 226 I CA -0.068 61.035 61.300 -0.328 0.000 1.410 226 I CB 1.031 38.917 38.000 -0.191 0.000 1.399 226 I HN 0.423 nan 8.210 nan 0.000 0.579 227 L N 3.115 124.222 121.223 -0.192 0.000 1.906 227 L HA 0.381 4.722 4.340 0.003 0.000 0.169 227 L C 0.094 176.959 176.870 -0.009 0.000 1.261 227 L CA 0.882 55.673 54.840 -0.082 0.000 1.110 227 L CB 0.304 42.355 42.059 -0.013 0.000 2.318 227 L HN 0.799 nan 8.230 nan 0.000 0.489 228 T N 2.447 117.004 114.554 0.005 0.000 2.965 228 T HA 0.595 4.946 4.350 0.003 0.000 0.306 228 T C -2.683 171.951 174.700 -0.109 0.000 0.991 228 T CA -0.854 61.233 62.100 -0.021 0.000 1.001 228 T CB 1.819 70.725 68.868 0.062 0.000 0.984 228 T HN -0.049 nan 8.240 nan 0.000 0.446 229 P HA 0.271 nan 4.420 nan 0.000 0.269 229 P C 1.043 178.231 177.300 -0.187 0.000 1.215 229 P CA -0.243 62.682 63.100 -0.292 0.000 0.780 229 P CB 0.556 31.881 31.700 -0.624 0.000 0.898 230 G N 0.450 109.156 108.800 -0.157 0.000 2.777 230 G HA2 -0.066 3.895 3.960 0.003 0.000 0.211 230 G HA3 -0.066 3.895 3.960 0.003 0.000 0.211 230 G C 0.208 175.003 174.900 -0.176 0.000 1.149 230 G CA 0.145 45.135 45.100 -0.183 0.000 0.785 230 G HN 0.491 nan 8.290 nan 0.000 0.536 231 D N 0.685 121.015 120.400 -0.118 0.000 2.325 231 D HA 0.228 4.870 4.640 0.003 0.000 0.251 231 D C -1.296 174.963 176.300 -0.068 0.000 1.196 231 D CA -2.300 51.655 54.000 -0.076 0.000 0.866 231 D CB 1.922 42.725 40.800 0.006 0.000 1.101 231 D HN -0.023 nan 8.370 nan 0.000 0.476 232 P HA -0.146 nan 4.420 nan 0.000 0.219 232 P C 1.245 178.410 177.300 -0.225 0.000 1.146 232 P CA 0.883 63.719 63.100 -0.441 0.000 0.808 232 P CB 0.037 31.036 31.700 -1.169 0.000 0.779 233 H N -1.779 117.236 119.070 -0.092 0.000 2.489 233 H HA -0.163 4.395 4.556 0.002 0.000 0.293 233 H C 1.735 177.148 175.328 0.143 0.000 1.066 233 H CA 0.984 57.106 56.048 0.123 0.000 1.305 233 H CB -0.365 29.461 29.762 0.106 0.000 1.386 233 H HN 0.112 nan 8.280 nan 0.000 0.551 234 Y N 1.464 121.815 120.300 0.084 0.000 2.241 234 Y HA -0.212 4.339 4.550 0.003 0.000 0.286 234 Y C 1.385 177.319 175.900 0.057 0.000 1.166 234 Y CA 1.749 59.885 58.100 0.059 0.000 1.203 234 Y CB 0.061 38.541 38.460 0.034 0.000 0.977 234 Y HN 0.165 nan 8.280 nan 0.000 0.529 235 N N -0.095 118.730 118.700 0.208 0.000 2.234 235 N HA 0.019 4.761 4.740 0.003 0.000 0.227 235 N C 1.360 177.029 175.510 0.264 0.000 1.151 235 N CA 0.167 53.380 53.050 0.271 0.000 0.865 235 N CB 0.419 39.176 38.487 0.450 0.000 1.066 235 N HN 0.337 nan 8.380 nan 0.000 0.515 236 L N 1.398 122.670 121.223 0.081 0.000 2.017 236 L HA -0.116 4.225 4.340 0.003 0.000 0.208 236 L C 1.814 178.654 176.870 -0.050 0.000 1.073 236 L CA 1.985 56.839 54.840 0.024 0.000 0.745 236 L CB -0.529 41.371 42.059 -0.264 0.000 0.894 236 L HN -0.020 nan 8.230 nan 0.000 0.432 237 D N -0.831 119.526 120.400 -0.072 0.000 2.117 237 D HA -0.196 4.445 4.640 0.003 0.000 0.197 237 D C 2.325 178.640 176.300 0.026 0.000 0.987 237 D CA 1.281 55.260 54.000 -0.035 0.000 0.829 237 D CB 0.026 40.807 40.800 -0.032 0.000 0.961 237 D HN 0.285 nan 8.370 nan 0.000 0.460 238 R N -0.228 120.333 120.500 0.102 0.000 2.081 238 R HA -0.013 4.328 4.340 0.003 0.000 0.235 238 R C 2.332 178.621 176.300 -0.019 0.000 1.131 238 R CA 1.170 57.397 56.100 0.212 0.000 0.960 238 R CB -0.304 30.255 30.300 0.432 0.000 0.856 238 R HN 0.155 nan 8.270 nan 0.000 0.436 239 A N 1.447 124.114 122.820 -0.254 0.000 1.933 239 A HA -0.191 4.130 4.320 0.003 0.000 0.218 239 A C 1.892 179.294 177.584 -0.303 0.000 1.175 239 A CA 1.381 52.900 52.037 -0.863 0.000 0.628 239 A CB -0.253 18.311 19.000 -0.727 0.000 0.814 239 A HN 0.206 nan 8.150 nan 0.000 0.444 240 K N -0.970 119.344 120.400 -0.144 0.000 2.057 240 K HA -0.095 4.227 4.320 0.003 0.000 0.206 240 K C 2.147 178.731 176.600 -0.026 0.000 1.050 240 K CA 1.714 57.956 56.287 -0.075 0.000 0.935 240 K CB -0.451 32.004 32.500 -0.076 0.000 0.715 240 K HN 0.480 nan 8.250 nan 0.000 0.439 241 T N 1.314 115.873 114.554 0.008 0.000 2.674 241 T HA -0.174 4.178 4.350 0.003 0.000 0.265 241 T C 1.521 176.273 174.700 0.086 0.000 1.039 241 T CA 1.455 63.597 62.100 0.071 0.000 1.150 241 T CB -0.377 68.577 68.868 0.143 0.000 0.864 241 T HN 0.202 nan 8.240 nan 0.000 0.427 242 F N 1.135 121.007 119.950 -0.129 0.000 2.075 242 F HA -0.014 4.515 4.527 0.002 0.000 0.297 242 F C 1.763 177.424 175.800 -0.231 0.000 1.113 242 F CA 1.109 58.988 58.000 -0.202 0.000 1.218 242 F CB -0.549 38.154 39.000 -0.495 0.000 0.984 242 F HN 0.069 nan 8.300 nan 0.000 0.472 243 F N 0.690 120.509 119.950 -0.218 0.000 2.234 243 F HA -0.039 4.489 4.527 0.002 0.000 0.299 243 F C 2.554 178.218 175.800 -0.228 0.000 1.087 243 F CA 1.005 58.835 58.000 -0.284 0.000 1.340 243 F CB -1.442 37.413 39.000 -0.241 0.000 1.031 243 F HN 0.106 nan 8.300 nan 0.000 0.500 244 A N -0.230 122.585 122.820 -0.007 0.000 1.883 244 A HA -0.266 4.056 4.320 0.003 0.000 0.217 244 A C 2.212 179.790 177.584 -0.010 0.000 1.186 244 A CA 2.003 54.029 52.037 -0.019 0.000 0.624 244 A CB -0.885 18.108 19.000 -0.012 0.000 0.822 244 A HN 0.432 nan 8.150 nan 0.000 0.444 245 E N -0.530 119.658 120.200 -0.020 0.000 2.072 245 E HA -0.151 4.200 4.350 0.003 0.000 0.191 245 E C 1.868 178.532 176.600 0.107 0.000 0.985 245 E CA 1.166 57.591 56.400 0.043 0.000 0.801 245 E CB -0.118 29.632 29.700 0.082 0.000 0.750 245 E HN 0.484 nan 8.360 nan 0.000 0.452 246 I N 1.279 121.829 120.570 -0.033 0.000 2.179 246 I HA -0.207 3.965 4.170 0.003 0.000 0.242 246 I C 2.563 178.869 176.117 0.315 0.000 1.088 246 I CA 1.391 62.774 61.300 0.139 0.000 1.357 246 I CB -1.552 36.332 38.000 -0.194 0.000 1.051 246 I HN 0.182 nan 8.210 nan 0.000 0.409 247 A N 0.057 122.993 122.820 0.192 0.000 1.930 247 A HA -0.256 4.066 4.320 0.003 0.000 0.217 247 A C 2.273 179.919 177.584 0.104 0.000 1.175 247 A CA 1.790 53.914 52.037 0.145 0.000 0.627 247 A CB -0.579 18.364 19.000 -0.096 0.000 0.815 247 A HN 0.443 nan 8.150 nan 0.000 0.443 248 Q N 0.033 119.868 119.800 0.058 0.000 2.050 248 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 248 Q C 2.191 178.184 176.000 -0.012 0.000 0.980 248 Q CA 2.279 58.091 55.803 0.016 0.000 0.840 248 Q CB -0.286 28.453 28.738 0.001 0.000 0.898 248 Q HN 0.555 nan 8.270 nan 0.000 0.424 249 R N -0.676 119.806 120.500 -0.030 0.000 2.075 249 R HA -0.092 4.249 4.340 0.003 0.000 0.232 249 R C 1.143 177.237 176.300 -0.342 0.000 1.126 249 R CA 1.926 57.874 56.100 -0.253 0.000 0.963 249 R CB -0.305 29.719 30.300 -0.461 0.000 0.858 249 R HN 0.453 nan 8.270 nan 0.000 0.435 250 H N -0.604 118.494 119.070 0.046 0.000 2.505 250 H HA 0.339 4.897 4.556 0.003 0.000 0.289 250 H C 1.163 176.538 175.328 0.078 0.000 1.052 250 H CA 0.416 56.501 56.048 0.060 0.000 1.156 250 H CB 0.671 30.486 29.762 0.088 0.000 1.507 250 H HN 0.365 nan 8.280 nan 0.000 0.548 251 A N 0.747 123.640 122.820 0.121 0.000 1.940 251 A HA -0.162 4.160 4.320 0.003 0.000 0.219 251 A C 2.383 180.011 177.584 0.074 0.000 1.176 251 A CA 1.731 53.826 52.037 0.097 0.000 0.631 251 A CB -0.295 18.731 19.000 0.044 0.000 0.814 251 A HN 0.245 nan 8.150 nan 0.000 0.446 252 S N -0.192 115.535 115.700 0.045 0.000 2.481 252 S HA 0.017 4.488 4.470 0.003 0.000 0.231 252 S C 0.846 175.474 174.600 0.047 0.000 0.996 252 S CA 0.335 58.555 58.200 0.033 0.000 0.942 252 S CB -0.079 63.125 63.200 0.008 0.000 0.768 252 S HN 0.558 nan 8.310 nan 0.000 0.520 253 K N 1.624 122.068 120.400 0.073 0.000 2.319 253 K HA 0.102 4.423 4.320 0.003 0.000 0.265 253 K C 1.100 177.744 176.600 0.073 0.000 1.000 253 K CA 0.487 56.817 56.287 0.072 0.000 0.943 253 K CB 0.463 33.024 32.500 0.101 0.000 0.950 253 K HN 0.246 nan 8.250 nan 0.000 0.485 254 T N -2.490 112.098 114.554 0.057 0.000 3.044 254 T HA 0.001 4.353 4.350 0.003 0.000 0.260 254 T C 0.673 175.448 174.700 0.125 0.000 1.019 254 T CA -0.256 61.895 62.100 0.084 0.000 0.921 254 T CB -0.104 68.810 68.868 0.077 0.000 1.053 254 T HN 0.635 nan 8.240 nan 0.000 0.533 255 N N 0.781 119.522 118.700 0.069 0.000 2.177 255 N HA 0.120 4.861 4.740 0.003 0.000 0.218 255 N C -0.482 175.088 175.510 0.100 0.000 1.182 255 N CA -0.221 52.873 53.050 0.073 0.000 0.882 255 N CB 0.611 38.939 38.487 -0.265 0.000 1.052 255 N HN 0.270 nan 8.380 nan 0.000 0.519 256 V N 1.825 121.752 119.914 0.022 0.000 2.394 256 V HA 0.436 4.558 4.120 0.003 0.000 0.282 256 V C -0.259 175.719 176.094 -0.192 0.000 1.031 256 V CA -0.700 61.520 62.300 -0.133 0.000 0.881 256 V CB 1.255 32.937 31.823 -0.236 0.000 0.982 256 V HN 0.032 nan 8.190 nan 0.000 0.451 257 L N 5.144 126.226 121.223 -0.235 0.000 2.334 257 L HA 0.589 4.931 4.340 0.003 0.000 0.273 257 L C -0.931 175.759 176.870 -0.300 0.000 1.013 257 L CA -0.362 54.369 54.840 -0.182 0.000 0.816 257 L CB 1.452 43.431 42.059 -0.134 0.000 1.278 257 L HN 0.480 nan 8.230 nan 0.000 0.431 258 Y N 0.298 120.597 120.300 -0.003 0.000 2.328 258 Y HA 0.412 4.963 4.550 0.003 0.000 0.333 258 Y C -0.044 175.851 175.900 -0.008 0.000 0.958 258 Y CA -0.586 57.535 58.100 0.035 0.000 1.167 258 Y CB 1.568 39.962 38.460 -0.110 0.000 1.151 258 Y HN 0.502 nan 8.280 nan 0.000 0.470 259 E N 4.970 125.315 120.200 0.241 0.000 2.055 259 E HA 0.246 4.598 4.350 0.003 0.000 0.274 259 E C 0.468 177.254 176.600 0.310 0.000 0.949 259 E CA -0.280 56.247 56.400 0.211 0.000 0.775 259 E CB 0.605 30.434 29.700 0.215 0.000 1.097 259 E HN 0.871 nan 8.360 nan 0.000 0.404 260 I N 1.453 122.116 120.570 0.154 0.000 3.419 260 I HA 0.392 4.563 4.170 0.003 0.000 0.286 260 I C 0.462 176.840 176.117 0.435 0.000 1.268 260 I CA -0.137 61.257 61.300 0.156 0.000 1.414 260 I CB 0.585 38.488 38.000 -0.162 0.000 1.074 260 I HN 0.288 nan 8.210 nan 0.000 0.457 261 A N 1.750 124.772 122.820 0.337 0.000 2.686 261 A HA 0.247 4.568 4.320 0.003 0.000 0.299 261 A C 0.389 178.033 177.584 0.099 0.000 1.151 261 A CA -0.445 51.731 52.037 0.231 0.000 0.851 261 A CB 0.006 19.058 19.000 0.087 0.000 1.448 261 A HN 0.216 nan 8.150 nan 0.000 0.404 262 N N 2.046 120.777 118.700 0.052 0.000 2.023 262 N HA -0.209 4.533 4.740 0.003 0.000 0.200 262 N C 0.391 175.841 175.510 -0.100 0.000 1.048 262 N CA 2.534 55.562 53.050 -0.037 0.000 0.872 262 N CB 0.091 38.377 38.487 -0.336 0.000 1.070 262 N HN 0.708 nan 8.380 nan 0.000 0.441 263 E N -0.318 119.781 120.200 -0.169 0.000 3.132 263 E HA 0.285 4.637 4.350 0.003 0.000 0.241 263 E C -2.582 173.890 176.600 -0.213 0.000 1.196 263 E CA -1.691 54.621 56.400 -0.146 0.000 0.869 263 E CB 1.832 31.527 29.700 -0.009 0.000 1.387 263 E HN 0.387 nan 8.360 nan 0.000 0.393 264 P HA -0.017 nan 4.420 nan 0.000 0.268 264 P C -0.990 176.052 177.300 -0.429 0.000 1.205 264 P CA 0.086 63.036 63.100 -0.249 0.000 0.771 264 P CB 0.406 32.019 31.700 -0.145 0.000 0.858 265 N N 0.035 118.426 118.700 -0.516 0.000 2.405 265 N HA 0.538 5.279 4.740 0.003 0.000 0.274 265 N C 0.173 175.396 175.510 -0.477 0.000 1.170 265 N CA -0.648 51.917 53.050 -0.808 0.000 0.848 265 N CB 1.117 38.564 38.487 -1.733 0.000 1.629 265 N HN 0.532 nan 8.380 nan 0.000 0.481 266 G N -0.977 107.581 108.800 -0.403 0.000 2.148 266 G HA2 -0.170 3.791 3.960 0.003 0.000 0.254 266 G HA3 -0.170 3.791 3.960 0.003 0.000 0.254 266 G C -0.145 174.676 174.900 -0.132 0.000 0.981 266 G CA 0.564 45.543 45.100 -0.201 0.000 0.670 266 G HN 1.535 nan 8.290 nan 0.000 0.528 267 V N -2.012 117.819 119.914 -0.138 0.000 3.001 267 V HA 0.950 5.071 4.120 0.003 0.000 0.314 267 V C 0.535 176.604 176.094 -0.041 0.000 1.099 267 V CA -0.166 62.083 62.300 -0.084 0.000 0.989 267 V CB 1.611 33.377 31.823 -0.096 0.000 1.040 267 V HN 1.417 nan 8.190 nan 0.000 0.434 268 S N 2.778 118.465 115.700 -0.020 0.000 2.603 268 S HA 0.147 4.619 4.470 0.003 0.000 0.268 268 S C 0.780 175.418 174.600 0.064 0.000 1.317 268 S CA -0.019 58.198 58.200 0.029 0.000 1.012 268 S CB 0.730 63.938 63.200 0.012 0.000 0.926 268 S HN 1.202 nan 8.310 nan 0.000 0.539 269 W N 1.716 122.997 121.300 -0.032 0.000 2.358 269 W HA -0.176 4.485 4.660 0.003 0.000 0.303 269 W C 2.050 178.564 176.519 -0.009 0.000 1.208 269 W CA 1.354 58.685 57.345 -0.022 0.000 1.274 269 W CB -0.777 28.666 29.460 -0.028 0.000 1.138 269 W HN 0.908 nan 8.180 nan 0.000 0.515 270 A N 0.384 123.078 122.820 -0.210 0.000 1.948 270 A HA -0.296 4.026 4.320 0.003 0.000 0.220 270 A C 2.086 179.489 177.584 -0.302 0.000 1.177 270 A CA 2.505 54.370 52.037 -0.287 0.000 0.636 270 A CB -1.353 17.585 19.000 -0.103 0.000 0.815 270 A HN 0.380 nan 8.150 nan 0.000 0.449 271 S N -0.609 114.965 115.700 -0.210 0.000 2.383 271 S HA -0.079 4.392 4.470 0.003 0.000 0.227 271 S C 1.891 176.388 174.600 -0.172 0.000 1.026 271 S CA 1.288 59.395 58.200 -0.156 0.000 0.981 271 S CB -0.503 62.637 63.200 -0.101 0.000 0.818 271 S HN 0.495 nan 8.310 nan 0.000 0.472 272 I N 1.341 121.746 120.570 -0.276 0.000 2.286 272 I HA -0.113 4.058 4.170 0.003 0.000 0.245 272 I C 2.627 178.518 176.117 -0.376 0.000 1.104 272 I CA 1.316 62.459 61.300 -0.262 0.000 1.397 272 I CB -0.341 37.515 38.000 -0.241 0.000 1.072 272 I HN 0.344 nan 8.210 nan 0.000 0.417 273 K N 0.716 120.643 120.400 -0.788 0.000 2.063 273 K HA -0.238 4.084 4.320 0.003 0.000 0.208 273 K C 2.349 178.783 176.600 -0.277 0.000 1.048 273 K CA 1.960 57.880 56.287 -0.612 0.000 0.928 273 K CB -0.153 31.913 32.500 -0.724 0.000 0.713 273 K HN 0.140 nan 8.250 nan 0.000 0.442 274 S N -0.278 115.289 115.700 -0.221 0.000 2.368 274 S HA -0.220 4.252 4.470 0.003 0.000 0.225 274 S C 1.892 176.462 174.600 -0.050 0.000 1.030 274 S CA 1.325 59.455 58.200 -0.118 0.000 0.999 274 S CB -0.556 62.583 63.200 -0.101 0.000 0.844 274 S HN 0.560 nan 8.310 nan 0.000 0.459 275 Y N 2.041 122.275 120.300 -0.110 0.000 2.128 275 Y HA -0.070 4.482 4.550 0.002 0.000 0.284 275 Y C 2.376 178.227 175.900 -0.082 0.000 1.154 275 Y CA 1.518 59.596 58.100 -0.037 0.000 1.149 275 Y CB -1.005 37.446 38.460 -0.015 0.000 0.976 275 Y HN 0.295 nan 8.280 nan 0.000 0.505 276 A N 0.317 123.036 122.820 -0.167 0.000 1.933 276 A HA -0.196 4.125 4.320 0.003 0.000 0.218 276 A C 2.031 179.450 177.584 -0.276 0.000 1.175 276 A CA 1.878 53.760 52.037 -0.258 0.000 0.628 276 A CB -0.709 18.226 19.000 -0.109 0.000 0.814 276 A HN 0.671 nan 8.150 nan 0.000 0.444 277 E N -0.386 119.692 120.200 -0.202 0.000 2.274 277 E HA -0.132 4.219 4.350 0.003 0.000 0.194 277 E C 1.782 178.274 176.600 -0.180 0.000 0.996 277 E CA 0.942 57.243 56.400 -0.165 0.000 0.840 277 E CB -0.056 29.573 29.700 -0.118 0.000 0.772 277 E HN 0.738 nan 8.360 nan 0.000 0.491 278 E N 0.025 120.094 120.200 -0.219 0.000 2.158 278 E HA -0.083 4.269 4.350 0.003 0.000 0.191 278 E C 1.945 178.377 176.600 -0.279 0.000 0.982 278 E CA 0.729 57.005 56.400 -0.207 0.000 0.823 278 E CB 0.370 29.976 29.700 -0.156 0.000 0.766 278 E HN 0.079 nan 8.360 nan 0.000 0.468 279 V N 1.037 120.697 119.914 -0.424 0.000 2.685 279 V HA -0.102 4.019 4.120 0.003 0.000 0.244 279 V C 2.128 178.001 176.094 -0.368 0.000 1.054 279 V CA 0.697 62.733 62.300 -0.440 0.000 1.076 279 V CB -0.142 31.290 31.823 -0.651 0.000 0.725 279 V HN 0.205 nan 8.190 nan 0.000 0.467 280 I N 0.771 121.138 120.570 -0.338 0.000 2.208 280 I HA -0.183 3.989 4.170 0.003 0.000 0.245 280 I C -0.241 175.735 176.117 -0.235 0.000 1.097 280 I CA 1.826 62.953 61.300 -0.288 0.000 1.363 280 I CB -1.347 36.517 38.000 -0.227 0.000 1.051 280 I HN 0.364 nan 8.210 nan 0.000 0.413 281 P HA -0.115 nan 4.420 nan 0.000 0.218 281 P C 1.926 179.136 177.300 -0.151 0.000 1.148 281 P CA 1.095 64.105 63.100 -0.149 0.000 0.822 281 P CB -0.014 31.613 31.700 -0.122 0.000 0.784 282 V N -0.374 119.437 119.914 -0.171 0.000 2.295 282 V HA -0.236 3.885 4.120 0.003 0.000 0.246 282 V C 2.352 178.342 176.094 -0.173 0.000 1.049 282 V CA 1.692 63.901 62.300 -0.151 0.000 1.024 282 V CB -1.020 30.715 31.823 -0.145 0.000 0.648 282 V HN 0.054 nan 8.190 nan 0.000 0.447 283 I N -0.795 119.621 120.570 -0.257 0.000 2.202 283 I HA -0.152 4.019 4.170 0.003 0.000 0.242 283 I C 2.691 178.654 176.117 -0.257 0.000 1.091 283 I CA 1.246 62.343 61.300 -0.339 0.000 1.368 283 I CB -0.390 37.266 38.000 -0.574 0.000 1.058 283 I HN 0.157 nan 8.210 nan 0.000 0.410 284 R N 0.469 120.842 120.500 -0.211 0.000 2.189 284 R HA -0.143 4.199 4.340 0.003 0.000 0.218 284 R C 2.060 178.297 176.300 -0.105 0.000 1.074 284 R CA 0.754 56.766 56.100 -0.148 0.000 0.991 284 R CB -0.512 29.710 30.300 -0.129 0.000 0.883 284 R HN 0.535 nan 8.270 nan 0.000 0.457 285 Q N 0.915 120.653 119.800 -0.103 0.000 2.170 285 Q HA -0.149 4.192 4.340 0.003 0.000 0.203 285 Q C 1.407 177.369 176.000 -0.062 0.000 0.976 285 Q CA 1.585 57.343 55.803 -0.074 0.000 0.858 285 Q CB 0.183 28.878 28.738 -0.071 0.000 0.907 285 Q HN 0.229 nan 8.270 nan 0.000 0.433 286 R N -0.818 119.638 120.500 -0.073 0.000 2.225 286 R HA 0.103 4.444 4.340 0.003 0.000 0.194 286 R C -0.139 176.139 176.300 -0.038 0.000 0.957 286 R CA 0.675 56.745 56.100 -0.051 0.000 1.042 286 R CB 0.707 30.978 30.300 -0.049 0.000 1.004 286 R HN 0.013 nan 8.270 nan 0.000 0.509 287 D N -0.051 120.313 120.400 -0.060 0.000 2.586 287 D HA 0.137 4.778 4.640 0.003 0.000 0.254 287 D C -2.073 174.201 176.300 -0.043 0.000 1.248 287 D CA -1.986 51.998 54.000 -0.026 0.000 0.843 287 D CB 1.277 42.077 40.800 0.001 0.000 1.332 287 D HN -0.155 nan 8.370 nan 0.000 0.523 288 P HA -0.063 nan 4.420 nan 0.000 0.220 288 P C 0.445 177.734 177.300 -0.018 0.000 1.148 288 P CA 0.893 63.972 63.100 -0.035 0.000 0.803 288 P CB 0.284 31.968 31.700 -0.026 0.000 0.782 289 D N -1.083 119.322 120.400 0.009 0.000 2.340 289 D HA -0.006 4.636 4.640 0.003 0.000 0.217 289 D C 0.231 176.562 176.300 0.051 0.000 1.081 289 D CA -0.212 53.803 54.000 0.024 0.000 0.842 289 D CB -0.726 40.092 40.800 0.030 0.000 0.934 289 D HN 0.066 nan 8.370 nan 0.000 0.511 290 S N -0.040 115.700 115.700 0.066 0.000 2.531 290 S HA 0.278 4.750 4.470 0.003 0.000 0.279 290 S C 0.348 175.006 174.600 0.097 0.000 1.305 290 S CA -0.978 57.311 58.200 0.148 0.000 1.058 290 S CB 1.336 64.659 63.200 0.205 0.000 0.899 290 S HN 0.028 nan 8.310 nan 0.000 0.493 291 V N 4.573 124.549 119.914 0.104 0.000 2.508 291 V HA 0.264 4.386 4.120 0.003 0.000 0.281 291 V C 0.287 176.425 176.094 0.074 0.000 1.041 291 V CA -0.201 62.131 62.300 0.053 0.000 1.016 291 V CB -0.036 31.800 31.823 0.020 0.000 0.984 291 V HN 0.816 nan 8.190 nan 0.000 0.478 292 I N 5.838 126.411 120.570 0.004 0.000 2.441 292 I HA 0.491 4.662 4.170 0.003 0.000 0.295 292 I C -0.375 175.704 176.117 -0.063 0.000 0.994 292 I CA -0.434 60.852 61.300 -0.023 0.000 1.144 292 I CB 1.915 39.848 38.000 -0.111 0.000 1.314 292 I HN 0.427 nan 8.210 nan 0.000 0.445 293 I N 6.323 126.872 120.570 -0.034 0.000 2.354 293 I HA 0.355 4.526 4.170 0.003 0.000 0.292 293 I C -0.569 175.544 176.117 -0.007 0.000 0.989 293 I CA -0.795 60.492 61.300 -0.022 0.000 1.188 293 I CB 1.731 39.748 38.000 0.028 0.000 1.342 293 I HN 0.166 nan 8.210 nan 0.000 0.457 294 V N 5.390 125.274 119.914 -0.050 0.000 2.398 294 V HA 0.469 4.591 4.120 0.003 0.000 0.286 294 V C 0.829 177.018 176.094 0.158 0.000 1.026 294 V CA -0.650 61.669 62.300 0.032 0.000 0.868 294 V CB 1.387 33.189 31.823 -0.035 0.000 0.982 294 V HN 0.900 nan 8.190 nan 0.000 0.443 295 G N 3.424 112.325 108.800 0.169 0.000 2.594 295 G HA2 0.480 4.441 3.960 0.003 0.000 0.243 295 G HA3 0.480 4.441 3.960 0.003 0.000 0.243 295 G C 0.187 175.239 174.900 0.253 0.000 1.229 295 G CA 0.377 45.564 45.100 0.145 0.000 0.843 295 G HN 0.841 nan 8.290 nan 0.000 0.578 296 T N -1.282 113.383 114.554 0.186 0.000 2.910 296 T HA 0.572 4.924 4.350 0.003 0.000 0.287 296 T C 0.318 175.108 174.700 0.150 0.000 1.050 296 T CA -1.044 61.201 62.100 0.241 0.000 1.011 296 T CB 1.506 70.452 68.868 0.129 0.000 1.195 296 T HN 0.489 nan 8.240 nan 0.000 0.540 297 R N 0.070 120.672 120.500 0.171 0.000 2.698 297 R HA 0.366 4.707 4.340 0.003 0.000 0.266 297 R C 1.196 177.516 176.300 0.033 0.000 1.026 297 R CA 1.302 57.454 56.100 0.085 0.000 1.102 297 R CB -0.253 30.109 30.300 0.104 0.000 0.978 297 R HN 1.287 nan 8.270 nan 0.000 0.436 298 G N 3.428 112.184 108.800 -0.073 0.000 2.353 298 G HA2 -0.212 3.750 3.960 0.003 0.000 0.294 298 G HA3 -0.212 3.750 3.960 0.003 0.000 0.294 298 G C 0.017 175.087 174.900 0.282 0.000 1.077 298 G CA 0.213 45.327 45.100 0.023 0.000 1.098 298 G HN 0.813 nan 8.290 nan 0.000 0.511 299 W N -1.200 120.103 121.300 0.004 0.000 5.563 299 W HA -0.278 4.383 4.660 0.003 0.000 0.396 299 W C 1.065 177.521 176.519 -0.105 0.000 1.519 299 W CA 0.833 58.160 57.345 -0.029 0.000 0.953 299 W CB -2.351 27.127 29.460 0.029 0.000 2.691 299 W HN 1.527 nan 8.180 nan 0.000 1.444 300 S N -1.345 114.350 115.700 -0.009 0.000 3.614 300 S HA -0.233 4.239 4.470 0.003 0.000 0.360 300 S C 0.985 175.619 174.600 0.057 0.000 1.023 300 S CA 1.403 59.553 58.200 -0.084 0.000 1.114 300 S CB -1.353 61.538 63.200 -0.514 0.000 0.907 300 S HN 0.633 nan 8.310 nan 0.000 0.470 301 S N -0.094 115.719 115.700 0.188 0.000 2.622 301 S HA 0.444 4.916 4.470 0.003 0.000 0.236 301 S C 0.745 175.595 174.600 0.418 0.000 0.956 301 S CA 0.068 58.462 58.200 0.325 0.000 0.971 301 S CB -0.471 62.921 63.200 0.320 0.000 0.782 301 S HN 0.696 nan 8.310 nan 0.000 0.468 302 L N 0.316 121.729 121.223 0.317 0.000 3.839 302 L HA -0.274 4.067 4.340 0.003 0.000 0.416 302 L C 1.445 178.327 176.870 0.020 0.000 1.195 302 L CA 0.367 55.287 54.840 0.134 0.000 0.946 302 L CB -2.209 39.918 42.059 0.114 0.000 1.891 302 L HN 0.700 nan 8.230 nan 0.000 0.963 303 G N -2.576 106.252 108.800 0.046 0.000 2.199 303 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 303 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 303 G C 0.597 175.498 174.900 0.001 0.000 0.982 303 G CA 0.282 45.391 45.100 0.014 0.000 0.632 303 G HN 0.238 nan 8.290 nan 0.000 0.529 304 V N 1.152 121.047 119.914 -0.032 0.000 2.407 304 V HA -0.158 3.964 4.120 0.003 0.000 0.248 304 V C 2.693 178.728 176.094 -0.099 0.000 1.055 304 V CA 2.858 65.051 62.300 -0.177 0.000 1.049 304 V CB -0.410 31.113 31.823 -0.500 0.000 0.662 304 V HN 0.475 nan 8.190 nan 0.000 0.455 305 S N -0.694 115.042 115.700 0.061 0.000 2.561 305 S HA -0.029 4.442 4.470 0.003 0.000 0.225 305 S C 1.307 176.014 174.600 0.179 0.000 0.977 305 S CA 0.557 58.875 58.200 0.198 0.000 0.926 305 S CB -0.172 63.241 63.200 0.354 0.000 0.769 305 S HN 0.705 nan 8.310 nan 0.000 0.533 306 E N 0.067 120.337 120.200 0.115 0.000 2.624 306 E HA 0.299 4.650 4.350 0.003 0.000 0.210 306 E C 0.849 177.476 176.600 0.045 0.000 0.997 306 E CA -0.027 56.426 56.400 0.088 0.000 0.999 306 E CB 0.693 30.434 29.700 0.067 0.000 1.040 306 E HN 0.421 nan 8.360 nan 0.000 0.469 307 G N 1.279 110.094 108.800 0.025 0.000 2.141 307 G HA2 -0.263 3.698 3.960 0.003 0.000 0.242 307 G HA3 -0.263 3.698 3.960 0.003 0.000 0.242 307 G C 0.321 175.213 174.900 -0.014 0.000 0.982 307 G CA 0.612 45.714 45.100 0.004 0.000 0.662 307 G HN 0.315 nan 8.290 nan 0.000 0.527 308 S N -1.698 113.987 115.700 -0.025 0.000 2.993 308 S HA 0.986 5.457 4.470 0.003 0.000 0.281 308 S C 0.451 175.009 174.600 -0.070 0.000 1.033 308 S CA 0.682 58.858 58.200 -0.039 0.000 0.950 308 S CB 1.630 64.814 63.200 -0.026 0.000 1.349 308 S HN 1.943 nan 8.310 nan 0.000 0.652 309 G N -0.011 108.738 108.800 -0.084 0.000 2.441 309 G HA2 0.432 4.394 3.960 0.003 0.000 0.294 309 G HA3 0.432 4.394 3.960 0.003 0.000 0.294 309 G C -2.826 172.001 174.900 -0.122 0.000 1.393 309 G CA -0.563 44.474 45.100 -0.106 0.000 0.796 309 G HN 0.371 nan 8.290 nan 0.000 0.494 310 P HA 0.021 nan 4.420 nan 0.000 0.225 310 P C 1.854 179.116 177.300 -0.064 0.000 1.148 310 P CA 1.523 64.587 63.100 -0.060 0.000 0.779 310 P CB 0.093 31.747 31.700 -0.076 0.000 0.780 311 A N 0.497 123.260 122.820 -0.095 0.000 2.024 311 A HA -0.227 4.094 4.320 0.003 0.000 0.220 311 A C 2.353 179.876 177.584 -0.101 0.000 1.164 311 A CA 1.668 53.657 52.037 -0.080 0.000 0.643 311 A CB -1.246 17.710 19.000 -0.074 0.000 0.806 311 A HN 0.240 nan 8.150 nan 0.000 0.451 312 E N -0.219 119.887 120.200 -0.155 0.000 2.106 312 E HA -0.154 4.197 4.350 0.003 0.000 0.192 312 E C 1.777 178.158 176.600 -0.365 0.000 0.984 312 E CA 1.201 57.486 56.400 -0.192 0.000 0.806 312 E CB -0.193 29.395 29.700 -0.187 0.000 0.750 312 E HN 0.695 nan 8.360 nan 0.000 0.458 313 I N 0.792 120.993 120.570 -0.614 0.000 2.252 313 I HA -0.204 3.967 4.170 0.003 0.000 0.245 313 I C 2.532 178.408 176.117 -0.401 0.000 1.102 313 I CA 0.976 61.734 61.300 -0.904 0.000 1.385 313 I CB -0.264 36.919 38.000 -1.363 0.000 1.064 313 I HN 0.148 nan 8.210 nan 0.000 0.414 314 A N 0.639 123.368 122.820 -0.152 0.000 1.972 314 A HA -0.109 4.212 4.320 0.003 0.000 0.219 314 A C 2.439 180.022 177.584 -0.001 0.000 1.169 314 A CA 1.761 53.804 52.037 0.010 0.000 0.635 314 A CB -0.692 18.358 19.000 0.084 0.000 0.810 314 A HN 0.434 nan 8.150 nan 0.000 0.446 315 A N -1.239 121.571 122.820 -0.018 0.000 2.119 315 A HA 0.061 4.383 4.320 0.003 0.000 0.216 315 A C 1.117 178.738 177.584 0.060 0.000 1.152 315 A CA 1.318 53.365 52.037 0.017 0.000 0.708 315 A CB -0.166 18.840 19.000 0.009 0.000 0.805 315 A HN 0.441 nan 8.150 nan 0.000 0.460 316 N N -0.492 118.272 118.700 0.106 0.000 2.673 316 N HA 0.224 4.965 4.740 0.003 0.000 0.265 316 N C -3.239 172.471 175.510 0.332 0.000 1.709 316 N CA -1.679 51.496 53.050 0.208 0.000 0.792 316 N CB 1.181 39.831 38.487 0.273 0.000 1.286 316 N HN 0.077 nan 8.380 nan 0.000 0.506 317 P HA 0.095 nan 4.420 nan 0.000 0.274 317 P C -0.036 177.430 177.300 0.276 0.000 1.246 317 P CA -0.319 62.926 63.100 0.243 0.000 0.795 317 P CB 1.136 32.915 31.700 0.133 0.000 1.006 318 V N 2.230 122.364 119.914 0.368 0.000 2.540 318 V HA -0.067 4.055 4.120 0.003 0.000 0.297 318 V C 1.328 177.487 176.094 0.108 0.000 1.024 318 V CA 0.462 62.872 62.300 0.183 0.000 1.105 318 V CB -0.985 30.928 31.823 0.150 0.000 0.938 318 V HN 0.574 nan 8.190 nan 0.000 0.482 319 N N 3.600 122.327 118.700 0.045 0.000 3.124 319 N HA 0.499 5.240 4.740 0.003 0.000 0.284 319 N C -0.294 175.215 175.510 -0.001 0.000 1.209 319 N CA -0.031 53.035 53.050 0.026 0.000 1.149 319 N CB 0.058 38.552 38.487 0.012 0.000 1.434 319 N HN 0.884 nan 8.380 nan 0.000 0.529 320 A N 0.639 123.461 122.820 0.004 0.000 2.606 320 A HA 0.662 4.983 4.320 0.003 0.000 0.293 320 A C -0.732 176.851 177.584 -0.002 0.000 1.082 320 A CA -0.660 51.365 52.037 -0.019 0.000 0.685 320 A CB 1.548 20.514 19.000 -0.056 0.000 1.284 320 A HN 0.327 nan 8.150 nan 0.000 0.408 321 S N 0.156 115.852 115.700 -0.007 0.000 2.747 321 S HA 0.618 5.090 4.470 0.003 0.000 0.300 321 S C 0.303 174.899 174.600 -0.007 0.000 1.121 321 S CA -0.343 57.861 58.200 0.008 0.000 0.995 321 S CB 0.876 64.085 63.200 0.015 0.000 1.113 321 S HN 1.093 nan 8.310 nan 0.000 0.547 322 N N 0.358 119.063 118.700 0.007 0.000 2.758 322 N HA -0.129 4.613 4.740 0.003 0.000 0.248 322 N C -1.347 174.151 175.510 -0.020 0.000 1.076 322 N CA 0.380 53.432 53.050 0.003 0.000 0.696 322 N CB -1.199 37.288 38.487 -0.000 0.000 0.979 322 N HN 0.415 nan 8.380 nan 0.000 0.550 323 I N 0.566 121.116 120.570 -0.033 0.000 2.441 323 I HA 0.428 4.600 4.170 0.003 0.000 0.295 323 I C 0.868 176.920 176.117 -0.109 0.000 0.994 323 I CA -0.322 60.905 61.300 -0.122 0.000 1.144 323 I CB 1.532 39.410 38.000 -0.203 0.000 1.314 323 I HN 0.052 nan 8.210 nan 0.000 0.445 324 M N 5.166 124.682 119.600 -0.141 0.000 2.664 324 M HA 0.487 4.969 4.480 0.003 0.000 0.314 324 M C -1.480 174.695 176.300 -0.208 0.000 1.200 324 M CA -0.780 54.507 55.300 -0.021 0.000 0.916 324 M CB 2.226 34.910 32.600 0.139 0.000 1.717 324 M HN 0.221 nan 8.290 nan 0.000 0.470 325 Y N 0.149 120.560 120.300 0.185 0.000 2.377 325 Y HA 0.665 5.216 4.550 0.002 0.000 0.339 325 Y C 0.181 176.242 175.900 0.268 0.000 1.011 325 Y CA -0.984 57.207 58.100 0.150 0.000 1.093 325 Y CB 1.656 40.096 38.460 -0.034 0.000 1.201 325 Y HN 0.731 nan 8.280 nan 0.000 0.455 326 A N 3.400 126.443 122.820 0.372 0.000 2.354 326 A HA 0.597 4.919 4.320 0.003 0.000 0.269 326 A C -1.506 176.341 177.584 0.439 0.000 1.109 326 A CA -0.204 52.067 52.037 0.390 0.000 0.800 326 A CB 0.130 19.291 19.000 0.269 0.000 1.045 326 A HN 0.602 nan 8.150 nan 0.000 0.489 327 F N 1.701 121.860 119.950 0.349 0.000 2.547 327 F HA 0.528 5.056 4.527 0.002 0.000 0.316 327 F C -0.409 175.701 175.800 0.516 0.000 1.121 327 F CA -0.458 57.744 58.000 0.337 0.000 0.911 327 F CB 1.637 40.834 39.000 0.327 0.000 1.179 327 F HN 0.706 nan 8.300 nan 0.000 0.443 328 H N 6.267 125.057 119.070 -0.467 0.000 2.538 328 H HA 0.594 5.152 4.556 0.003 0.000 0.353 328 H C -1.299 173.620 175.328 -0.682 0.000 1.109 328 H CA -0.874 54.897 56.048 -0.461 0.000 1.192 328 H CB 2.131 31.765 29.762 -0.215 0.000 1.555 328 H HN 0.568 nan 8.280 nan 0.000 0.518 329 F N 0.252 119.877 119.950 -0.541 0.000 2.626 329 F HA 0.550 5.078 4.527 0.002 0.000 0.311 329 F C -2.133 173.365 175.800 -0.505 0.000 1.088 329 F CA -1.217 56.547 58.000 -0.393 0.000 0.949 329 F CB 1.342 40.067 39.000 -0.458 0.000 1.322 329 F HN 0.306 nan 8.300 nan 0.000 0.461 330 Y N 1.349 121.763 120.300 0.190 0.000 2.327 330 Y HA 0.604 5.156 4.550 0.002 0.000 0.325 330 Y C 0.800 176.683 175.900 -0.028 0.000 0.999 330 Y CA -0.642 57.421 58.100 -0.062 0.000 1.195 330 Y CB 1.996 40.346 38.460 -0.184 0.000 1.132 330 Y HN 0.972 nan 8.280 nan 0.000 0.455 331 A N 2.554 125.469 122.820 0.157 0.000 1.972 331 A HA -0.100 4.221 4.320 0.003 0.000 0.219 331 A C 2.186 179.811 177.584 0.067 0.000 1.169 331 A CA 1.962 54.094 52.037 0.159 0.000 0.635 331 A CB -0.575 18.516 19.000 0.152 0.000 0.810 331 A HN 0.848 nan 8.150 nan 0.000 0.446 332 A N -1.141 121.666 122.820 -0.022 0.000 2.119 332 A HA 0.088 4.410 4.320 0.003 0.000 0.217 332 A C 2.178 179.722 177.584 -0.067 0.000 1.153 332 A CA 1.795 53.793 52.037 -0.064 0.000 0.692 332 A CB -0.292 18.638 19.000 -0.117 0.000 0.799 332 A HN 0.430 nan 8.150 nan 0.000 0.458 333 S N -1.312 114.308 115.700 -0.132 0.000 2.514 333 S HA 0.144 4.616 4.470 0.003 0.000 0.223 333 S C 0.054 174.522 174.600 -0.221 0.000 1.046 333 S CA -0.255 57.816 58.200 -0.214 0.000 0.914 333 S CB 0.054 63.039 63.200 -0.359 0.000 0.807 333 S HN 0.634 nan 8.310 nan 0.000 0.497 334 H N 2.271 121.302 119.070 -0.066 0.000 2.638 334 H HA 0.523 5.080 4.556 0.002 0.000 0.303 334 H C 0.367 175.770 175.328 0.124 0.000 1.034 334 H CA -0.513 55.387 56.048 -0.246 0.000 1.225 334 H CB 0.565 29.994 29.762 -0.556 0.000 1.394 334 H HN 0.094 nan 8.280 nan 0.000 0.477 335 R N 1.510 122.197 120.500 0.312 0.000 2.641 335 R HA 0.148 4.490 4.340 0.003 0.000 0.197 335 R C 0.816 177.240 176.300 0.207 0.000 1.408 335 R CA -0.651 55.588 56.100 0.231 0.000 1.040 335 R CB -0.268 30.123 30.300 0.152 0.000 2.279 335 R HN 0.344 nan 8.270 nan 0.000 0.520 336 D N 1.130 121.591 120.400 0.101 0.000 2.149 336 D HA -0.152 4.490 4.640 0.003 0.000 0.198 336 D C 1.523 177.848 176.300 0.042 0.000 0.990 336 D CA 1.812 55.824 54.000 0.020 0.000 0.839 336 D CB -0.487 40.311 40.800 -0.004 0.000 0.948 336 D HN 0.606 nan 8.370 nan 0.000 0.460 337 N N -0.911 117.853 118.700 0.106 0.000 2.166 337 N HA -0.226 4.515 4.740 0.003 0.000 0.186 337 N C 1.605 177.120 175.510 0.008 0.000 1.019 337 N CA 0.921 53.993 53.050 0.038 0.000 0.856 337 N CB -0.509 37.990 38.487 0.019 0.000 0.993 337 N HN 0.251 nan 8.380 nan 0.000 0.426 338 Y N 0.123 120.489 120.300 0.110 0.000 2.206 338 Y HA 0.015 4.566 4.550 0.002 0.000 0.292 338 Y C 2.329 178.302 175.900 0.121 0.000 1.123 338 Y CA 0.388 58.627 58.100 0.231 0.000 1.142 338 Y CB -0.290 38.417 38.460 0.411 0.000 1.006 338 Y HN 0.068 nan 8.280 nan 0.000 0.518 339 L N 0.573 121.860 121.223 0.106 0.000 2.042 339 L HA -0.259 4.083 4.340 0.003 0.000 0.210 339 L C 1.779 178.513 176.870 -0.226 0.000 1.076 339 L CA 1.810 56.468 54.840 -0.303 0.000 0.749 339 L CB -0.659 41.041 42.059 -0.598 0.000 0.893 339 L HN 0.176 nan 8.230 nan 0.000 0.432 340 N N -0.207 118.399 118.700 -0.156 0.000 2.244 340 N HA -0.087 4.655 4.740 0.003 0.000 0.183 340 N C 1.796 177.192 175.510 -0.191 0.000 1.016 340 N CA 1.327 54.282 53.050 -0.158 0.000 0.866 340 N CB -0.363 38.053 38.487 -0.117 0.000 0.980 340 N HN 0.512 nan 8.380 nan 0.000 0.430 341 A N 0.946 123.642 122.820 -0.207 0.000 1.930 341 A HA -0.051 4.270 4.320 0.003 0.000 0.217 341 A C 2.180 179.521 177.584 -0.404 0.000 1.175 341 A CA 0.736 52.607 52.037 -0.276 0.000 0.627 341 A CB -0.533 18.306 19.000 -0.268 0.000 0.815 341 A HN 0.205 nan 8.150 nan 0.000 0.443 342 L N 0.034 120.959 121.223 -0.495 0.000 2.046 342 L HA -0.096 4.245 4.340 0.003 0.000 0.208 342 L C 2.383 179.061 176.870 -0.321 0.000 1.077 342 L CA 2.374 56.886 54.840 -0.547 0.000 0.747 342 L CB -0.744 41.061 42.059 -0.425 0.000 0.896 342 L HN 0.475 nan 8.230 nan 0.000 0.432 343 R N -0.449 119.898 120.500 -0.256 0.000 2.070 343 R HA -0.231 4.111 4.340 0.003 0.000 0.233 343 R C 2.351 178.516 176.300 -0.225 0.000 1.137 343 R CA 1.909 57.887 56.100 -0.204 0.000 0.945 343 R CB -0.393 29.803 30.300 -0.174 0.000 0.845 343 R HN 0.622 nan 8.270 nan 0.000 0.430 344 E N -0.158 119.897 120.200 -0.240 0.000 2.038 344 E HA -0.236 4.115 4.350 0.003 0.000 0.195 344 E C 1.803 178.188 176.600 -0.358 0.000 1.000 344 E CA 1.443 57.692 56.400 -0.251 0.000 0.803 344 E CB -0.189 29.378 29.700 -0.222 0.000 0.750 344 E HN 0.482 nan 8.360 nan 0.000 0.448 345 A N 0.972 123.529 122.820 -0.438 0.000 1.908 345 A HA -0.236 4.085 4.320 0.003 0.000 0.218 345 A C 2.366 179.490 177.584 -0.767 0.000 1.181 345 A CA 2.374 53.963 52.037 -0.746 0.000 0.627 345 A CB -0.939 17.752 19.000 -0.514 0.000 0.818 345 A HN 0.493 nan 8.150 nan 0.000 0.445 346 S N -0.337 115.119 115.700 -0.406 0.000 2.442 346 S HA -0.124 4.347 4.470 0.003 0.000 0.236 346 S C 1.309 175.771 174.600 -0.231 0.000 1.007 346 S CA 1.331 59.380 58.200 -0.252 0.000 0.965 346 S CB -0.282 62.831 63.200 -0.144 0.000 0.773 346 S HN 0.573 nan 8.310 nan 0.000 0.504 347 E N 0.848 120.891 120.200 -0.262 0.000 2.442 347 E HA 0.233 4.585 4.350 0.003 0.000 0.195 347 E C 1.640 178.113 176.600 -0.211 0.000 1.030 347 E CA 0.277 56.560 56.400 -0.193 0.000 0.869 347 E CB -0.060 29.544 29.700 -0.160 0.000 0.857 347 E HN 0.585 nan 8.360 nan 0.000 0.505 348 L N -0.720 120.279 121.223 -0.373 0.000 2.537 348 L HA 0.170 4.511 4.340 0.003 0.000 0.224 348 L C 0.203 176.985 176.870 -0.146 0.000 1.065 348 L CA 0.159 54.808 54.840 -0.318 0.000 0.860 348 L CB 0.307 42.093 42.059 -0.455 0.000 1.086 348 L HN -0.017 nan 8.230 nan 0.000 0.482 349 F N -3.993 115.941 119.950 -0.027 0.000 2.770 349 F HA 0.577 5.105 4.527 0.003 0.000 0.313 349 F C -3.222 172.641 175.800 0.104 0.000 1.154 349 F CA -2.968 55.059 58.000 0.046 0.000 0.923 349 F CB -0.170 38.841 39.000 0.018 0.000 1.301 349 F HN -0.342 nan 8.300 nan 0.000 0.449 350 P HA 0.390 nan 4.420 nan 0.000 0.276 350 P C -0.982 176.599 177.300 0.469 0.000 1.235 350 P CA -0.212 63.094 63.100 0.343 0.000 0.772 350 P CB 1.366 33.222 31.700 0.260 0.000 0.871 351 V N 4.570 124.687 119.914 0.339 0.000 2.604 351 V HA 0.508 4.629 4.120 0.003 0.000 0.305 351 V C -0.634 175.676 176.094 0.360 0.000 1.043 351 V CA -0.521 62.007 62.300 0.380 0.000 0.888 351 V CB 1.712 33.700 31.823 0.274 0.000 0.995 351 V HN 0.406 nan 8.190 nan 0.000 0.429 352 F N 3.125 123.244 119.950 0.282 0.000 2.529 352 F HA 0.618 5.147 4.527 0.003 0.000 0.320 352 F C -0.129 175.887 175.800 0.360 0.000 1.118 352 F CA -0.670 57.492 58.000 0.270 0.000 0.915 352 F CB 2.008 41.129 39.000 0.203 0.000 1.161 352 F HN 0.242 nan 8.300 nan 0.000 0.445 353 V N 5.247 125.315 119.914 0.257 0.000 2.276 353 V HA 0.043 4.165 4.120 0.003 0.000 0.249 353 V C 0.963 177.387 176.094 0.550 0.000 1.160 353 V CA 0.566 63.133 62.300 0.445 0.000 1.042 353 V CB 0.071 32.133 31.823 0.398 0.000 1.224 353 V HN 0.969 nan 8.190 nan 0.000 0.496 354 T N 0.816 115.749 114.554 0.631 0.000 3.085 354 T HA 0.014 4.366 4.350 0.003 0.000 0.263 354 T C 0.574 175.362 174.700 0.148 0.000 1.127 354 T CA 0.482 62.891 62.100 0.515 0.000 1.103 354 T CB 0.201 69.345 68.868 0.460 0.000 0.921 354 T HN 0.552 nan 8.240 nan 0.000 0.510 355 Q N -0.024 119.646 119.800 -0.217 0.000 2.280 355 Q HA 0.540 4.882 4.340 0.003 0.000 0.259 355 Q C -1.956 173.708 176.000 -0.560 0.000 0.964 355 Q CA -1.080 54.414 55.803 -0.514 0.000 0.844 355 Q CB 1.607 29.674 28.738 -1.118 0.000 1.334 355 Q HN 0.484 nan 8.270 nan 0.000 0.423 356 F N 0.412 119.977 119.950 -0.643 0.000 2.668 356 F HA 0.957 5.485 4.527 0.002 0.000 0.309 356 F C -0.845 174.505 175.800 -0.749 0.000 1.117 356 F CA -0.587 56.735 58.000 -1.130 0.000 0.951 356 F CB 1.248 39.256 39.000 -1.653 0.000 1.323 356 F HN 0.463 nan 8.300 nan 0.000 0.451 357 G N -0.485 107.846 108.800 -0.781 0.000 2.680 357 G HA2 0.477 4.438 3.960 0.003 0.000 0.290 357 G HA3 0.477 4.438 3.960 0.003 0.000 0.290 357 G C -0.378 174.469 174.900 -0.089 0.000 1.355 357 G CA -0.401 44.514 45.100 -0.308 0.000 0.903 357 G HN 1.123 nan 8.290 nan 0.000 0.474 358 T N -2.592 111.900 114.554 -0.103 0.000 3.086 358 T HA 0.210 4.561 4.350 0.003 0.000 0.250 358 T C 0.760 175.340 174.700 -0.200 0.000 1.074 358 T CA 0.694 62.680 62.100 -0.190 0.000 0.988 358 T CB 0.073 68.701 68.868 -0.399 0.000 0.988 358 T HN 0.611 nan 8.240 nan 0.000 0.530 359 E N 2.286 122.425 120.200 -0.101 0.000 2.950 359 E HA 0.344 4.695 4.350 0.003 0.000 0.234 359 E C 0.235 176.783 176.600 -0.087 0.000 0.936 359 E CA -0.438 55.883 56.400 -0.131 0.000 1.114 359 E CB -0.175 29.441 29.700 -0.140 0.000 1.555 359 E HN 0.225 nan 8.360 nan 0.000 0.488 360 T N -2.074 112.371 114.554 -0.181 0.000 2.788 360 T HA 0.141 4.492 4.350 0.003 0.000 0.280 360 T C 1.314 175.750 174.700 -0.440 0.000 0.984 360 T CA 0.091 62.033 62.100 -0.263 0.000 0.972 360 T CB -0.181 68.479 68.868 -0.347 0.000 1.039 360 T HN 0.520 nan 8.240 nan 0.000 0.530 361 Y N -0.606 119.393 120.300 -0.501 0.000 2.569 361 Y HA 0.023 4.574 4.550 0.002 0.000 0.293 361 Y C 2.272 177.730 175.900 -0.738 0.000 1.144 361 Y CA 0.876 58.536 58.100 -0.734 0.000 1.321 361 Y CB -1.578 36.598 38.460 -0.473 0.000 0.982 361 Y HN 0.740 nan 8.280 nan 0.000 0.558 362 T N -3.780 110.230 114.554 -0.907 0.000 3.088 362 T HA 0.340 4.691 4.350 0.003 0.000 0.259 362 T C 1.776 176.235 174.700 -0.402 0.000 1.122 362 T CA 0.513 62.255 62.100 -0.597 0.000 1.095 362 T CB -0.474 68.070 68.868 -0.541 0.000 0.930 362 T HN 0.879 nan 8.240 nan 0.000 0.508 363 G N 0.501 109.028 108.800 -0.454 0.000 2.176 363 G HA2 -0.182 3.780 3.960 0.003 0.000 0.253 363 G HA3 -0.182 3.780 3.960 0.003 0.000 0.253 363 G C -0.275 174.548 174.900 -0.128 0.000 0.979 363 G CA 0.189 45.191 45.100 -0.163 0.000 0.641 363 G HN 0.731 nan 8.290 nan 0.000 0.530 364 D N -1.016 119.266 120.400 -0.196 0.000 2.566 364 D HA 0.725 5.366 4.640 0.003 0.000 0.254 364 D C 0.622 176.823 176.300 -0.166 0.000 1.090 364 D CA 1.271 55.183 54.000 -0.148 0.000 1.034 364 D CB 1.375 42.111 40.800 -0.108 0.000 1.434 364 D HN 1.425 nan 8.370 nan 0.000 0.509 365 G N -0.530 108.196 108.800 -0.123 0.000 2.549 365 G HA2 0.461 4.422 3.960 0.003 0.000 0.404 365 G HA3 0.461 4.422 3.960 0.003 0.000 0.404 365 G C -0.592 174.228 174.900 -0.134 0.000 1.292 365 G CA -0.127 44.895 45.100 -0.129 0.000 0.935 365 G HN 0.780 nan 8.290 nan 0.000 0.512 366 A N 0.044 122.780 122.820 -0.140 0.000 2.407 366 A HA 0.609 4.931 4.320 0.003 0.000 0.248 366 A C 0.655 178.089 177.584 -0.249 0.000 1.082 366 A CA -0.107 51.830 52.037 -0.167 0.000 0.785 366 A CB 0.126 19.044 19.000 -0.137 0.000 1.020 366 A HN 0.802 nan 8.150 nan 0.000 0.489 367 N N 1.271 119.744 118.700 -0.378 0.000 2.525 367 N HA 0.165 4.907 4.740 0.003 0.000 0.271 367 N C -1.074 174.066 175.510 -0.616 0.000 1.194 367 N CA 0.076 52.731 53.050 -0.657 0.000 0.964 367 N CB 1.208 38.925 38.487 -1.282 0.000 1.126 367 N HN 0.629 nan 8.380 nan 0.000 0.452 368 D N 1.945 122.024 120.400 -0.534 0.000 2.456 368 D HA 0.197 4.839 4.640 0.003 0.000 0.287 368 D C 0.438 176.574 176.300 -0.273 0.000 1.186 368 D CA -0.507 53.300 54.000 -0.323 0.000 0.916 368 D CB -0.326 40.387 40.800 -0.145 0.000 1.029 368 D HN 0.371 nan 8.370 nan 0.000 0.498 369 F N 0.592 120.436 119.950 -0.176 0.000 2.293 369 F HA -0.160 4.368 4.527 0.003 0.000 0.300 369 F C 2.436 178.233 175.800 -0.005 0.000 1.086 369 F CA 0.441 58.305 58.000 -0.227 0.000 1.375 369 F CB 0.295 39.182 39.000 -0.189 0.000 1.045 369 F HN 0.243 nan 8.300 nan 0.000 0.516 370 Q N -0.316 119.591 119.800 0.178 0.000 2.079 370 Q HA -0.218 4.123 4.340 0.003 0.000 0.200 370 Q C 2.241 178.319 176.000 0.130 0.000 0.974 370 Q CA 1.389 57.282 55.803 0.149 0.000 0.840 370 Q CB -0.581 28.214 28.738 0.095 0.000 0.898 370 Q HN 0.426 nan 8.270 nan 0.000 0.430 371 M N 0.758 120.420 119.600 0.103 0.000 2.132 371 M HA -0.033 4.448 4.480 0.003 0.000 0.263 371 M C 2.008 178.451 176.300 0.240 0.000 1.065 371 M CA 1.701 57.080 55.300 0.131 0.000 1.122 371 M CB -0.536 32.142 32.600 0.131 0.000 1.365 371 M HN 0.143 nan 8.290 nan 0.000 0.411 372 A N -0.233 122.721 122.820 0.223 0.000 1.940 372 A HA -0.208 4.113 4.320 0.003 0.000 0.219 372 A C 1.885 179.705 177.584 0.393 0.000 1.176 372 A CA 2.261 54.471 52.037 0.289 0.000 0.631 372 A CB -1.177 17.825 19.000 0.002 0.000 0.814 372 A HN 0.570 nan 8.150 nan 0.000 0.446 373 D N -0.662 119.961 120.400 0.373 0.000 2.178 373 D HA -0.092 4.550 4.640 0.003 0.000 0.202 373 D C 2.212 178.615 176.300 0.172 0.000 0.974 373 D CA 0.948 55.144 54.000 0.326 0.000 0.841 373 D CB -0.257 40.713 40.800 0.283 0.000 0.953 373 D HN 0.514 nan 8.370 nan 0.000 0.478 374 R N -0.635 119.931 120.500 0.110 0.000 2.092 374 R HA -0.102 4.240 4.340 0.003 0.000 0.231 374 R C 2.164 178.413 176.300 -0.085 0.000 1.119 374 R CA 0.803 56.892 56.100 -0.019 0.000 0.970 374 R CB -0.380 29.859 30.300 -0.102 0.000 0.864 374 R HN 0.297 nan 8.270 nan 0.000 0.440 375 Y N 0.776 121.016 120.300 -0.101 0.000 2.200 375 Y HA -0.159 4.393 4.550 0.002 0.000 0.290 375 Y C 2.348 178.170 175.900 -0.130 0.000 1.137 375 Y CA 0.918 58.886 58.100 -0.221 0.000 1.163 375 Y CB -0.093 38.081 38.460 -0.476 0.000 0.988 375 Y HN -0.037 nan 8.280 nan 0.000 0.518 376 I N 0.123 120.755 120.570 0.104 0.000 2.208 376 I HA -0.299 3.872 4.170 0.003 0.000 0.245 376 I C 1.661 177.826 176.117 0.079 0.000 1.097 376 I CA 1.625 62.957 61.300 0.055 0.000 1.363 376 I CB -1.012 37.038 38.000 0.083 0.000 1.051 376 I HN 0.276 nan 8.210 nan 0.000 0.413 377 D N 0.578 121.011 120.400 0.056 0.000 2.117 377 D HA -0.156 4.485 4.640 0.003 0.000 0.198 377 D C 2.139 178.446 176.300 0.010 0.000 0.982 377 D CA 0.819 54.838 54.000 0.032 0.000 0.828 377 D CB -0.334 40.475 40.800 0.015 0.000 0.967 377 D HN 0.189 nan 8.370 nan 0.000 0.464 378 L N 0.363 121.573 121.223 -0.022 0.000 2.012 378 L HA -0.118 4.224 4.340 0.003 0.000 0.210 378 L C 2.186 179.056 176.870 0.001 0.000 1.073 378 L CA 1.650 56.464 54.840 -0.044 0.000 0.748 378 L CB -0.526 41.468 42.059 -0.108 0.000 0.891 378 L HN -0.026 nan 8.230 nan 0.000 0.431 379 M N -1.026 118.603 119.600 0.048 0.000 2.175 379 M HA -0.147 4.335 4.480 0.003 0.000 0.264 379 M C 2.277 178.639 176.300 0.103 0.000 1.063 379 M CA 1.590 56.952 55.300 0.104 0.000 1.119 379 M CB -0.569 32.156 32.600 0.209 0.000 1.377 379 M HN 0.478 nan 8.290 nan 0.000 0.415 380 A N -0.008 122.877 122.820 0.108 0.000 1.902 380 A HA -0.200 4.122 4.320 0.003 0.000 0.217 380 A C 2.049 179.653 177.584 0.034 0.000 1.181 380 A CA 1.768 53.853 52.037 0.080 0.000 0.623 380 A CB -0.729 18.320 19.000 0.081 0.000 0.818 380 A HN 0.533 nan 8.150 nan 0.000 0.443 381 E N -0.674 119.538 120.200 0.020 0.000 2.106 381 E HA -0.152 4.199 4.350 0.003 0.000 0.192 381 E C 1.402 177.997 176.600 -0.008 0.000 0.984 381 E CA 0.699 57.099 56.400 -0.000 0.000 0.806 381 E CB 0.028 29.720 29.700 -0.013 0.000 0.750 381 E HN 0.345 nan 8.360 nan 0.000 0.458 382 R N 0.355 120.850 120.500 -0.008 0.000 2.362 382 R HA 0.123 4.464 4.340 0.003 0.000 0.227 382 R C 0.128 176.422 176.300 -0.011 0.000 0.905 382 R CA -0.057 56.032 56.100 -0.017 0.000 1.067 382 R CB 0.233 30.515 30.300 -0.031 0.000 1.078 382 R HN 0.097 nan 8.270 nan 0.000 0.516 383 K N 1.104 121.501 120.400 -0.005 0.000 3.077 383 K HA -0.170 4.152 4.320 0.003 0.000 0.264 383 K C -0.419 176.164 176.600 -0.029 0.000 1.008 383 K CA 0.628 56.902 56.287 -0.021 0.000 0.740 383 K CB -1.630 30.849 32.500 -0.036 0.000 1.273 383 K HN 0.252 nan 8.250 nan 0.000 0.477 384 I N 1.127 121.694 120.570 -0.005 0.000 2.352 384 I HA 0.081 4.253 4.170 0.003 0.000 0.290 384 I C 1.471 177.520 176.117 -0.113 0.000 1.036 384 I CA -0.052 61.234 61.300 -0.023 0.000 1.336 384 I CB 1.023 39.047 38.000 0.040 0.000 1.407 384 I HN 0.195 nan 8.210 nan 0.000 0.497 385 G N 7.218 115.794 108.800 -0.372 0.000 2.569 385 G HA2 0.305 4.266 3.960 0.003 0.000 0.249 385 G HA3 0.305 4.266 3.960 0.003 0.000 0.249 385 G C -0.979 173.299 174.900 -1.036 0.000 1.216 385 G CA -0.380 44.261 45.100 -0.764 0.000 0.845 385 G HN 0.828 nan 8.290 nan 0.000 0.568 386 W N -0.286 120.651 121.300 -0.605 0.000 3.213 386 W HA 0.577 5.239 4.660 0.002 0.000 0.318 386 W C -1.174 175.506 176.519 0.268 0.000 1.248 386 W CA -1.046 56.208 57.345 -0.152 0.000 1.187 386 W CB 0.944 30.435 29.460 0.051 0.000 1.403 386 W HN 0.790 nan 8.180 nan 0.000 0.556 387 T N 0.025 115.051 114.554 0.788 0.000 2.890 387 T HA 0.333 4.685 4.350 0.003 0.000 0.295 387 T C -0.740 174.205 174.700 0.408 0.000 0.993 387 T CA -0.813 61.646 62.100 0.599 0.000 0.979 387 T CB 2.546 71.676 68.868 0.436 0.000 0.967 387 T HN 0.489 nan 8.240 nan 0.000 0.441 388 K N 2.745 123.297 120.400 0.252 0.000 2.270 388 K HA 0.149 4.471 4.320 0.003 0.000 0.276 388 K C -0.634 175.897 176.600 -0.116 0.000 1.023 388 K CA -0.813 55.239 56.287 -0.391 0.000 0.955 388 K CB 0.766 33.038 32.500 -0.380 0.000 0.975 388 K HN 0.762 nan 8.250 nan 0.000 0.471 389 W N 6.333 127.368 121.300 -0.443 0.000 2.342 389 W HA 0.106 4.768 4.660 0.002 0.000 0.310 389 W C -0.940 175.461 176.519 -0.197 0.000 1.128 389 W CA -0.300 56.895 57.345 -0.250 0.000 1.322 389 W CB 0.270 29.588 29.460 -0.237 0.000 1.251 389 W HN 0.820 nan 8.180 nan 0.000 0.439 390 N N 3.234 121.711 118.700 -0.373 0.000 2.927 390 N HA 0.167 4.909 4.740 0.003 0.000 0.248 390 N C -1.946 173.407 175.510 -0.262 0.000 1.443 390 N CA -0.839 51.931 53.050 -0.468 0.000 0.870 390 N CB 0.877 38.631 38.487 -1.222 0.000 1.444 390 N HN 0.223 nan 8.380 nan 0.000 0.519 391 Y N 1.081 121.190 120.300 -0.319 0.000 2.817 391 Y HA 0.525 5.077 4.550 0.002 0.000 0.339 391 Y C -0.394 175.418 175.900 -0.147 0.000 1.281 391 Y CA -0.008 57.947 58.100 -0.242 0.000 1.564 391 Y CB -0.511 37.821 38.460 -0.214 0.000 1.628 391 Y HN 0.817 nan 8.280 nan 0.000 0.489 392 S N 0.322 115.868 115.700 -0.256 0.000 2.688 392 S HA 0.341 4.812 4.470 0.003 0.000 0.275 392 S C -0.717 173.823 174.600 -0.102 0.000 1.175 392 S CA -0.606 57.449 58.200 -0.242 0.000 0.818 392 S CB 1.458 64.241 63.200 -0.695 0.000 1.157 392 S HN 0.354 nan 8.310 nan 0.000 0.482 393 D N -0.008 120.339 120.400 -0.088 0.000 2.755 393 D HA 0.251 4.892 4.640 0.003 0.000 0.257 393 D C -0.209 176.083 176.300 -0.014 0.000 1.291 393 D CA -0.253 53.767 54.000 0.033 0.000 0.836 393 D CB -0.459 40.410 40.800 0.115 0.000 1.059 393 D HN 0.478 nan 8.370 nan 0.000 0.486 394 D N 0.053 120.279 120.400 -0.291 0.000 2.378 394 D HA -0.036 4.606 4.640 0.003 0.000 0.238 394 D C 1.191 177.410 176.300 -0.136 0.000 1.180 394 D CA -0.315 53.534 54.000 -0.252 0.000 0.895 394 D CB 0.421 40.828 40.800 -0.655 0.000 1.192 394 D HN 0.190 nan 8.370 nan 0.000 0.438 395 F N 0.622 120.566 119.950 -0.010 0.000 2.451 395 F HA 0.152 4.681 4.527 0.002 0.000 0.299 395 F C 0.982 176.765 175.800 -0.028 0.000 1.101 395 F CA 0.022 58.014 58.000 -0.013 0.000 1.436 395 F CB -0.318 38.675 39.000 -0.011 0.000 1.074 395 F HN -0.051 nan 8.300 nan 0.000 0.553 396 R N 1.320 121.447 120.500 -0.622 0.000 2.694 396 R HA 0.090 4.431 4.340 0.003 0.000 0.268 396 R C 1.795 178.001 176.300 -0.158 0.000 1.061 396 R CA 0.423 56.303 56.100 -0.366 0.000 1.133 396 R CB 0.735 30.764 30.300 -0.452 0.000 1.020 396 R HN 0.378 nan 8.270 nan 0.000 0.475 397 S N 0.706 116.350 115.700 -0.093 0.000 2.423 397 S HA -0.102 4.369 4.470 0.003 0.000 0.231 397 S C 1.856 176.416 174.600 -0.067 0.000 1.014 397 S CA 0.875 59.038 58.200 -0.061 0.000 0.965 397 S CB -0.114 63.048 63.200 -0.063 0.000 0.785 397 S HN 0.820 nan 8.310 nan 0.000 0.495 398 G N 1.212 109.963 108.800 -0.082 0.000 2.484 398 G HA2 0.375 4.337 3.960 0.003 0.000 0.218 398 G HA3 0.375 4.337 3.960 0.003 0.000 0.218 398 G C 0.506 175.319 174.900 -0.146 0.000 1.130 398 G CA 0.201 45.260 45.100 -0.069 0.000 0.784 398 G HN 0.838 nan 8.290 nan 0.000 0.543 399 A N 0.616 123.317 122.820 -0.199 0.000 2.454 399 A HA 0.442 4.764 4.320 0.003 0.000 0.260 399 A C 1.634 179.104 177.584 -0.190 0.000 1.106 399 A CA 0.187 52.071 52.037 -0.255 0.000 0.780 399 A CB 0.828 19.650 19.000 -0.297 0.000 1.044 399 A HN 0.785 nan 8.150 nan 0.000 0.498 400 V N 0.574 120.324 119.914 -0.274 0.000 2.970 400 V HA 0.119 4.241 4.120 0.003 0.000 0.260 400 V C 0.365 176.254 176.094 -0.341 0.000 1.100 400 V CA 0.768 62.892 62.300 -0.293 0.000 1.122 400 V CB -1.244 30.394 31.823 -0.307 0.000 0.721 400 V HN 0.488 nan 8.190 nan 0.000 0.483 401 F N 0.693 120.639 119.950 -0.006 0.000 2.458 401 F HA 0.669 5.198 4.527 0.002 0.000 0.330 401 F C 0.493 176.289 175.800 -0.007 0.000 1.082 401 F CA -1.540 56.465 58.000 0.009 0.000 0.995 401 F CB 1.008 39.998 39.000 -0.017 0.000 1.170 401 F HN -0.082 nan 8.300 nan 0.000 0.478 402 Q N 2.512 122.444 119.800 0.221 0.000 2.352 402 Q HA 0.197 4.538 4.340 0.003 0.000 0.260 402 Q C -2.338 173.724 176.000 0.104 0.000 0.976 402 Q CA -1.793 54.082 55.803 0.121 0.000 0.881 402 Q CB 0.331 29.121 28.738 0.087 0.000 1.235 402 Q HN 0.207 nan 8.270 nan 0.000 0.419 403 P HA -0.090 nan 4.420 nan 0.000 0.261 403 P C 0.643 177.981 177.300 0.064 0.000 1.173 403 P CA 1.418 64.577 63.100 0.098 0.000 0.760 403 P CB 0.232 31.997 31.700 0.108 0.000 0.783 404 G N 2.137 110.975 108.800 0.063 0.000 2.213 404 G HA2 -0.282 3.680 3.960 0.003 0.000 0.226 404 G HA3 -0.282 3.680 3.960 0.003 0.000 0.226 404 G C 1.236 176.119 174.900 -0.028 0.000 0.992 404 G CA 0.448 45.564 45.100 0.028 0.000 0.632 404 G HN 0.447 nan 8.290 nan 0.000 0.511 405 T N 0.329 114.849 114.554 -0.058 0.000 2.746 405 T HA -0.156 4.195 4.350 0.003 0.000 0.267 405 T C 2.479 177.014 174.700 -0.275 0.000 1.039 405 T CA 1.966 63.938 62.100 -0.213 0.000 1.142 405 T CB -0.476 68.249 68.868 -0.238 0.000 0.866 405 T HN 0.624 nan 8.240 nan 0.000 0.444 406 c N 1.675 120.216 118.600 -0.098 0.000 2.446 406 c HA 0.131 4.703 4.570 0.003 0.000 0.277 406 c C 3.224 177.343 174.090 0.048 0.000 1.275 406 c CA 0.247 56.592 56.329 0.026 0.000 1.727 406 c CB -1.426 41.035 42.510 -0.081 0.000 2.010 406 c HN 0.645 nan 8.230 nan 0.000 0.486 407 A N 0.161 123.014 122.820 0.055 0.000 2.015 407 A HA -0.109 4.212 4.320 0.003 0.000 0.219 407 A C 2.201 179.786 177.584 0.002 0.000 1.163 407 A CA 1.944 54.026 52.037 0.074 0.000 0.646 407 A CB -0.515 18.536 19.000 0.085 0.000 0.806 407 A HN 0.551 nan 8.150 nan 0.000 0.448 408 S N -1.679 113.977 115.700 -0.073 0.000 2.527 408 S HA 0.318 4.789 4.470 0.003 0.000 0.222 408 S C 1.420 175.923 174.600 -0.162 0.000 0.985 408 S CA 0.814 58.942 58.200 -0.119 0.000 0.921 408 S CB -0.016 63.087 63.200 -0.163 0.000 0.772 408 S HN 1.605 nan 8.310 nan 0.000 0.529 409 G N 0.983 109.681 108.800 -0.170 0.000 2.137 409 G HA2 0.103 4.065 3.960 0.003 0.000 0.237 409 G HA3 0.103 4.065 3.960 0.003 0.000 0.237 409 G C 0.562 175.155 174.900 -0.512 0.000 1.002 409 G CA -0.014 45.016 45.100 -0.117 0.000 0.702 409 G HN 1.251 nan 8.290 nan 0.000 0.515 410 G N -0.975 107.140 108.800 -1.142 0.000 2.447 410 G HA2 0.340 4.301 3.960 0.003 0.000 0.220 410 G HA3 0.340 4.301 3.960 0.003 0.000 0.220 410 G C -2.029 172.397 174.900 -0.790 0.000 1.261 410 G CA 0.243 44.317 45.100 -1.710 0.000 1.000 410 G HN 1.016 nan 8.290 nan 0.000 0.515 411 P HA 0.346 nan 4.420 nan 0.000 0.274 411 P C -0.355 176.537 177.300 -0.680 0.000 1.256 411 P CA -0.137 62.590 63.100 -0.621 0.000 0.795 411 P CB 0.413 31.990 31.700 -0.205 0.000 1.038 412 W N 0.390 121.726 121.300 0.060 0.000 3.015 412 W HA 0.289 4.951 4.660 0.002 0.000 0.429 412 W C 0.776 177.657 176.519 0.604 0.000 0.976 412 W CA -0.239 57.221 57.345 0.192 0.000 2.086 412 W CB 0.050 29.586 29.460 0.125 0.000 1.125 412 W HN 0.387 nan 8.180 nan 0.000 0.721 413 S N -1.593 114.395 115.700 0.481 0.000 2.757 413 S HA 0.848 5.320 4.470 0.003 0.000 0.285 413 S C 0.500 175.217 174.600 0.194 0.000 1.196 413 S CA -0.212 58.209 58.200 0.367 0.000 0.856 413 S CB 1.026 64.397 63.200 0.286 0.000 1.212 413 S HN 0.722 nan 8.310 nan 0.000 0.516 414 G N 1.669 110.540 108.800 0.119 0.000 2.550 414 G HA2 -0.298 3.664 3.960 0.003 0.000 0.277 414 G HA3 -0.298 3.664 3.960 0.003 0.000 0.277 414 G C 0.969 175.913 174.900 0.072 0.000 1.190 414 G CA 1.382 46.525 45.100 0.072 0.000 0.971 414 G HN 2.209 nan 8.290 nan 0.000 0.559 415 S N -0.376 115.355 115.700 0.051 0.000 2.603 415 S HA 0.186 4.658 4.470 0.003 0.000 0.229 415 S C 2.021 176.658 174.600 0.062 0.000 0.972 415 S CA 1.642 59.870 58.200 0.047 0.000 0.935 415 S CB 0.117 63.332 63.200 0.025 0.000 0.769 415 S HN 1.044 nan 8.310 nan 0.000 0.536 416 S N 1.182 116.933 115.700 0.085 0.000 2.522 416 S HA 0.289 4.761 4.470 0.003 0.000 0.227 416 S C 0.525 175.281 174.600 0.261 0.000 0.986 416 S CA 0.085 58.360 58.200 0.126 0.000 0.929 416 S CB -0.307 62.933 63.200 0.067 0.000 0.769 416 S HN 0.498 nan 8.310 nan 0.000 0.529 417 L N 2.087 123.441 121.223 0.218 0.000 2.312 417 L HA 0.342 4.684 4.340 0.003 0.000 0.281 417 L C 0.500 177.438 176.870 0.113 0.000 1.070 417 L CA -0.553 54.399 54.840 0.186 0.000 0.805 417 L CB 0.851 42.990 42.059 0.134 0.000 1.174 417 L HN -0.007 nan 8.230 nan 0.000 0.434 418 K N 1.092 121.543 120.400 0.086 0.000 2.136 418 K HA 0.251 4.572 4.320 0.003 0.000 0.237 418 K C 1.055 177.714 176.600 0.097 0.000 1.048 418 K CA 0.036 56.368 56.287 0.076 0.000 0.880 418 K CB 0.675 33.206 32.500 0.051 0.000 1.105 418 K HN 0.727 nan 8.250 nan 0.000 0.507 419 A N 0.841 123.739 122.820 0.130 0.000 1.908 419 A HA -0.202 4.119 4.320 0.003 0.000 0.218 419 A C 2.214 179.976 177.584 0.297 0.000 1.181 419 A CA 2.359 54.524 52.037 0.213 0.000 0.627 419 A CB -0.925 18.248 19.000 0.288 0.000 0.818 419 A HN 0.795 nan 8.150 nan 0.000 0.445 420 S N -0.360 115.517 115.700 0.296 0.000 2.382 420 S HA -0.013 4.459 4.470 0.003 0.000 0.228 420 S C 2.018 176.763 174.600 0.241 0.000 1.027 420 S CA 1.438 59.824 58.200 0.311 0.000 0.991 420 S CB -1.173 62.117 63.200 0.150 0.000 0.823 420 S HN 0.697 nan 8.310 nan 0.000 0.469 421 G N 1.082 109.956 108.800 0.124 0.000 2.421 421 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 421 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 421 G C 1.462 176.339 174.900 -0.038 0.000 1.171 421 G CA 0.820 45.955 45.100 0.058 0.000 0.775 421 G HN 0.595 nan 8.290 nan 0.000 0.543 422 Q N -0.995 118.801 119.800 -0.007 0.000 2.096 422 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 422 Q C 2.205 178.154 176.000 -0.084 0.000 0.982 422 Q CA 1.689 57.453 55.803 -0.065 0.000 0.850 422 Q CB -0.281 28.448 28.738 -0.015 0.000 0.901 422 Q HN 0.662 nan 8.270 nan 0.000 0.422 423 W N -0.231 120.920 121.300 -0.249 0.000 2.378 423 W HA -0.177 4.484 4.660 0.002 0.000 0.313 423 W C 2.018 178.436 176.519 -0.168 0.000 1.197 423 W CA 1.522 58.667 57.345 -0.334 0.000 1.304 423 W CB -0.527 28.564 29.460 -0.614 0.000 1.148 423 W HN 0.016 nan 8.180 nan 0.000 0.494 424 V N 1.531 121.522 119.914 0.127 0.000 2.453 424 V HA -0.202 3.920 4.120 0.003 0.000 0.247 424 V C 2.608 178.635 176.094 -0.111 0.000 1.048 424 V CA 2.406 64.718 62.300 0.019 0.000 1.049 424 V CB -0.660 31.379 31.823 0.361 0.000 0.672 424 V HN 0.273 nan 8.190 nan 0.000 0.457 425 R N -0.355 119.947 120.500 -0.330 0.000 2.091 425 R HA -0.145 4.197 4.340 0.003 0.000 0.238 425 R C 2.394 178.488 176.300 -0.342 0.000 1.136 425 R CA 2.100 57.835 56.100 -0.608 0.000 0.959 425 R CB -0.358 29.290 30.300 -1.087 0.000 0.856 425 R HN 0.573 nan 8.270 nan 0.000 0.437 426 S N 0.579 116.095 115.700 -0.306 0.000 2.383 426 S HA -0.066 4.405 4.470 0.003 0.000 0.227 426 S C 1.654 176.118 174.600 -0.227 0.000 1.026 426 S CA 0.970 59.022 58.200 -0.246 0.000 0.981 426 S CB -0.037 63.013 63.200 -0.249 0.000 0.818 426 S HN 0.273 nan 8.310 nan 0.000 0.472 427 K N 1.462 121.674 120.400 -0.313 0.000 2.057 427 K HA 0.056 4.377 4.320 0.003 0.000 0.207 427 K C 1.957 178.555 176.600 -0.003 0.000 1.049 427 K CA 0.930 57.090 56.287 -0.212 0.000 0.931 427 K CB -0.743 31.553 32.500 -0.340 0.000 0.714 427 K HN 0.371 nan 8.250 nan 0.000 0.440 428 L N 0.878 122.129 121.223 0.046 0.000 2.217 428 L HA -0.120 4.221 4.340 0.003 0.000 0.211 428 L C 2.281 179.174 176.870 0.039 0.000 1.107 428 L CA 0.880 55.773 54.840 0.088 0.000 0.783 428 L CB -0.203 41.954 42.059 0.164 0.000 0.919 428 L HN 0.215 nan 8.230 nan 0.000 0.442 429 Q N -1.092 118.702 119.800 -0.010 0.000 2.432 429 Q HA 0.060 4.402 4.340 0.003 0.000 0.205 429 Q C 0.184 176.184 176.000 -0.001 0.000 0.945 429 Q CA 0.209 56.009 55.803 -0.005 0.000 0.924 429 Q CB 0.517 29.230 28.738 -0.043 0.000 1.016 429 Q HN 0.383 nan 8.270 nan 0.000 0.503 430 S N 0.000 115.695 115.700 -0.008 0.000 2.498 430 S HA 0.000 4.472 4.470 0.003 0.000 0.327 430 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 430 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517