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 3mc6_1_A DATA FIRST_RESID 131 DATA SEQUENCE QLMNFPQLPS NGIPQDDVIE ELNKLNDLIP HTQWKEGKVS GAVYHGGDDL DATA SEQUENCE IHLQTIAYEK YCVANQLHPD VFPAVRKMES EVVSMVLRMF NAPSDTGCGT DATA SEQUENCE TTSGGTESLL LACLSAKMYA LHHRGITEPE IIAPVTAHAG FDKAAYYFGM DATA SEQUENCE KLRHVELDPT TYQVDLGKVK KFINKNTVLL VGSAPNFPHG IADDIEGLGK DATA SEQUENCE IAQKYKLPLH VDSCLGSFIV SFMEKAGYKN LPLLDFRVPG VTSISCDTHX DATA SEQUENCE YGFAPKGSSV IMYRNSDLRM HQYYVNPAWT GGLYGSPTLA GSRPGAIVVG DATA SEQUENCE CWATMVNMGE NGYIESCQEI VGAAMKFKKY IQENIPDLDI MGNPRYSVIS DATA SEQUENCE FSSKTLNIHE LSDRLSKKGW HFNALQKPVA LHMAFTRLSA HVVDEICDIL DATA SEQUENCE RTTVQELKSE XXXXXXXXXX XXXXXXXXXX XXXGVADKLI VGFLDALYK 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 131 Q HA 0.000 nan 4.340 nan 0.000 0.214 131 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 131 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 131 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 132 L N -0.072 121.137 121.223 -0.022 0.000 2.375 132 L HA 0.669 5.012 4.340 0.005 0.000 0.271 132 L C 0.495 177.324 176.870 -0.069 0.000 1.107 132 L CA -0.591 54.234 54.840 -0.026 0.000 0.806 132 L CB 0.002 42.056 42.059 -0.008 0.000 1.146 132 L HN 0.619 nan 8.230 nan 0.000 0.447 133 M N 1.666 121.205 119.600 -0.101 0.000 2.188 133 M HA 0.525 5.008 4.480 0.005 0.000 0.357 133 M C -0.689 175.378 176.300 -0.388 0.000 1.204 133 M CA -0.433 54.713 55.300 -0.257 0.000 1.095 133 M CB 0.937 33.355 32.600 -0.304 0.000 1.604 133 M HN 0.800 nan 8.290 nan 0.000 0.464 134 N N 2.678 121.118 118.700 -0.434 0.000 2.472 134 N HA 0.555 5.298 4.740 0.005 0.000 0.289 134 N C -1.899 173.242 175.510 -0.615 0.000 1.156 134 N CA -0.658 52.179 53.050 -0.353 0.000 0.940 134 N CB 0.992 39.393 38.487 -0.143 0.000 1.200 134 N HN 0.756 nan 8.380 nan 0.000 0.511 135 F N -0.379 119.575 119.950 0.008 0.000 2.646 135 F HA 0.385 4.915 4.527 0.005 0.000 0.364 135 F C -1.448 174.359 175.800 0.011 0.000 1.137 135 F CA -1.309 56.696 58.000 0.009 0.000 1.085 135 F CB 1.919 40.924 39.000 0.009 0.000 1.331 135 F HN 0.410 nan 8.300 nan 0.000 0.472 136 P HA -0.081 nan 4.420 nan 0.000 0.222 136 P C -0.548 176.813 177.300 0.102 0.000 1.147 136 P CA 1.045 64.200 63.100 0.091 0.000 0.790 136 P CB 0.247 31.978 31.700 0.051 0.000 0.780 137 Q N -2.536 117.347 119.800 0.138 0.000 2.687 137 Q HA 0.322 4.665 4.340 0.005 0.000 0.295 137 Q C -1.093 174.970 176.000 0.105 0.000 0.920 137 Q CA -1.014 54.848 55.803 0.098 0.000 0.766 137 Q CB 0.436 29.213 28.738 0.066 0.000 1.467 137 Q HN -0.182 nan 8.270 nan 0.000 0.415 138 L N 1.803 123.050 121.223 0.040 0.000 2.559 138 L HA 0.185 4.529 4.340 0.005 0.000 0.282 138 L C -1.869 175.013 176.870 0.020 0.000 1.232 138 L CA -1.230 53.605 54.840 -0.009 0.000 0.885 138 L CB -0.461 41.586 42.059 -0.020 0.000 1.131 138 L HN 0.501 nan 8.230 nan 0.000 0.498 139 P HA 0.038 nan 4.420 nan 0.000 0.269 139 P C 0.588 177.903 177.300 0.024 0.000 1.215 139 P CA -0.349 62.775 63.100 0.040 0.000 0.780 139 P CB 0.755 32.438 31.700 -0.029 0.000 0.898 140 S N 1.129 116.856 115.700 0.044 0.000 2.359 140 S HA -0.131 4.342 4.470 0.005 0.000 0.223 140 S C 0.694 175.302 174.600 0.013 0.000 1.039 140 S CA 1.106 59.323 58.200 0.027 0.000 1.042 140 S CB -0.715 62.504 63.200 0.032 0.000 0.915 140 S HN 0.468 nan 8.310 nan 0.000 0.439 141 N N 1.381 120.090 118.700 0.015 0.000 2.321 141 N HA 0.556 5.299 4.740 0.005 0.000 0.299 141 N C -0.285 175.218 175.510 -0.011 0.000 1.048 141 N CA -0.100 52.952 53.050 0.003 0.000 0.836 141 N CB 1.457 39.950 38.487 0.010 0.000 1.269 141 N HN 0.445 nan 8.380 nan 0.000 0.486 142 G N 1.078 109.864 108.800 -0.024 0.000 2.340 142 G HA2 0.262 4.225 3.960 0.005 0.000 0.245 142 G HA3 0.262 4.225 3.960 0.005 0.000 0.245 142 G C 0.567 175.448 174.900 -0.031 0.000 1.294 142 G CA -0.337 44.736 45.100 -0.044 0.000 0.896 142 G HN 0.676 nan 8.290 nan 0.000 0.522 143 I N 1.440 121.983 120.570 -0.045 0.000 2.519 143 I HA 0.439 4.612 4.170 0.005 0.000 0.287 143 I C -2.038 174.070 176.117 -0.014 0.000 1.047 143 I CA -2.116 59.176 61.300 -0.014 0.000 1.381 143 I CB 1.079 39.080 38.000 0.002 0.000 1.417 143 I HN 0.192 nan 8.210 nan 0.000 0.540 144 P HA 0.027 nan 4.420 nan 0.000 0.267 144 P C 0.117 177.418 177.300 0.001 0.000 1.201 144 P CA -0.108 62.993 63.100 0.002 0.000 0.775 144 P CB 0.503 32.208 31.700 0.009 0.000 0.854 145 Q N 0.551 120.351 119.800 0.001 0.000 2.152 145 Q HA -0.208 4.135 4.340 0.005 0.000 0.206 145 Q C 1.151 177.156 176.000 0.009 0.000 0.985 145 Q CA 1.612 57.416 55.803 0.002 0.000 0.863 145 Q CB -0.267 28.474 28.738 0.005 0.000 0.904 145 Q HN 0.523 nan 8.270 nan 0.000 0.422 146 D N 0.939 121.345 120.400 0.011 0.000 2.117 146 D HA -0.134 4.509 4.640 0.005 0.000 0.197 146 D C 1.173 177.485 176.300 0.020 0.000 0.987 146 D CA 1.117 55.126 54.000 0.015 0.000 0.829 146 D CB -0.304 40.505 40.800 0.015 0.000 0.961 146 D HN 0.208 nan 8.370 nan 0.000 0.460 147 D N -0.196 120.217 120.400 0.023 0.000 2.371 147 D HA -0.044 4.599 4.640 0.005 0.000 0.221 147 D C 2.000 178.325 176.300 0.042 0.000 0.986 147 D CA 0.123 54.144 54.000 0.035 0.000 0.899 147 D CB 0.267 41.092 40.800 0.041 0.000 0.902 147 D HN 0.117 nan 8.370 nan 0.000 0.530 148 V N 1.591 121.521 119.914 0.027 0.000 2.341 148 V HA -0.092 4.031 4.120 0.005 0.000 0.240 148 V C 2.382 178.492 176.094 0.026 0.000 1.035 148 V CA 0.700 63.014 62.300 0.024 0.000 1.033 148 V CB -0.337 31.487 31.823 0.001 0.000 0.678 148 V HN 0.221 nan 8.190 nan 0.000 0.464 149 I N 0.370 120.951 120.570 0.019 0.000 2.454 149 I HA -0.218 3.955 4.170 0.005 0.000 0.254 149 I C 2.142 178.273 176.117 0.022 0.000 1.156 149 I CA 2.092 63.403 61.300 0.017 0.000 1.433 149 I CB -0.987 37.022 38.000 0.015 0.000 1.082 149 I HN 0.576 nan 8.210 nan 0.000 0.432 150 E N 1.176 121.391 120.200 0.026 0.000 2.077 150 E HA -0.239 4.114 4.350 0.005 0.000 0.193 150 E C 1.995 178.614 176.600 0.033 0.000 0.989 150 E CA 1.421 57.838 56.400 0.027 0.000 0.800 150 E CB 0.039 29.756 29.700 0.029 0.000 0.746 150 E HN 0.513 nan 8.360 nan 0.000 0.452 151 E N 0.475 120.701 120.200 0.044 0.000 2.152 151 E HA -0.130 4.223 4.350 0.005 0.000 0.192 151 E C 2.314 178.941 176.600 0.044 0.000 0.983 151 E CA 0.520 56.953 56.400 0.055 0.000 0.818 151 E CB -0.110 29.646 29.700 0.094 0.000 0.758 151 E HN 0.409 nan 8.360 nan 0.000 0.467 152 L N 1.204 122.448 121.223 0.034 0.000 2.191 152 L HA -0.171 4.172 4.340 0.005 0.000 0.212 152 L C 1.940 178.821 176.870 0.018 0.000 1.103 152 L CA 0.762 55.615 54.840 0.021 0.000 0.769 152 L CB -0.317 41.749 42.059 0.011 0.000 0.908 152 L HN 0.070 nan 8.230 nan 0.000 0.438 153 N N -0.099 118.614 118.700 0.021 0.000 2.368 153 N HA -0.059 4.684 4.740 0.005 0.000 0.178 153 N C 1.699 177.222 175.510 0.022 0.000 1.021 153 N CA 0.683 53.746 53.050 0.021 0.000 0.875 153 N CB 0.046 38.545 38.487 0.020 0.000 1.020 153 N HN 0.241 nan 8.380 nan 0.000 0.433 154 K N 0.978 121.392 120.400 0.023 0.000 2.113 154 K HA -0.087 4.237 4.320 0.005 0.000 0.208 154 K C 1.984 178.598 176.600 0.023 0.000 1.047 154 K CA 0.864 57.164 56.287 0.022 0.000 0.928 154 K CB -0.167 32.346 32.500 0.022 0.000 0.716 154 K HN 0.119 nan 8.250 nan 0.000 0.446 155 L N 0.991 122.228 121.223 0.023 0.000 2.005 155 L HA -0.215 4.129 4.340 0.005 0.000 0.207 155 L C 1.992 178.874 176.870 0.020 0.000 1.072 155 L CA 1.129 55.980 54.840 0.019 0.000 0.744 155 L CB -0.476 41.591 42.059 0.015 0.000 0.895 155 L HN 0.185 nan 8.230 nan 0.000 0.433 156 N N -0.035 118.675 118.700 0.017 0.000 2.084 156 N HA -0.175 4.568 4.740 0.005 0.000 0.190 156 N C 1.454 177.004 175.510 0.068 0.000 1.030 156 N CA 1.489 54.554 53.050 0.024 0.000 0.849 156 N CB -0.478 38.024 38.487 0.025 0.000 1.012 156 N HN 0.310 nan 8.380 nan 0.000 0.423 157 D N 0.184 120.612 120.400 0.047 0.000 2.097 157 D HA -0.053 4.590 4.640 0.005 0.000 0.197 157 D C 1.880 178.204 176.300 0.041 0.000 0.984 157 D CA 0.552 54.576 54.000 0.040 0.000 0.826 157 D CB -0.281 40.533 40.800 0.023 0.000 0.973 157 D HN 0.069 nan 8.370 nan 0.000 0.460 158 L N 0.705 121.949 121.223 0.036 0.000 1.972 158 L HA 0.133 4.476 4.340 0.005 0.000 0.209 158 L C 1.117 178.013 176.870 0.043 0.000 1.125 158 L CA 0.364 55.221 54.840 0.029 0.000 0.784 158 L CB -0.760 41.310 42.059 0.019 0.000 0.902 158 L HN 0.049 nan 8.230 nan 0.000 0.444 159 I N 2.369 122.965 120.570 0.045 0.000 2.907 159 I HA -0.034 4.139 4.170 0.005 0.000 0.285 159 I C -1.828 174.352 176.117 0.105 0.000 1.189 159 I CA -1.274 60.058 61.300 0.054 0.000 1.376 159 I CB 0.248 38.271 38.000 0.039 0.000 1.420 159 I HN 0.159 nan 8.210 nan 0.000 0.544 160 P HA 0.185 nan 4.420 nan 0.000 0.271 160 P C -1.457 175.930 177.300 0.144 0.000 1.233 160 P CA 0.303 63.444 63.100 0.069 0.000 0.789 160 P CB 0.473 32.175 31.700 0.003 0.000 0.951 161 H N -3.999 115.065 119.070 -0.011 0.000 2.932 161 H HA 0.466 5.025 4.556 0.005 0.000 0.307 161 H C -1.107 174.210 175.328 -0.019 0.000 1.391 161 H CA -1.039 55.007 56.048 -0.003 0.000 1.130 161 H CB -0.100 29.682 29.762 0.034 0.000 1.836 161 H HN 0.093 nan 8.280 nan 0.000 0.522 162 T N 2.650 117.232 114.554 0.046 0.000 2.853 162 T HA 0.034 4.387 4.350 0.005 0.000 0.298 162 T C 0.027 174.701 174.700 -0.043 0.000 0.978 162 T CA -0.509 61.569 62.100 -0.036 0.000 1.152 162 T CB 0.424 69.255 68.868 -0.063 0.000 0.914 162 T HN 0.387 nan 8.240 nan 0.000 0.539 163 Q N 3.649 123.303 119.800 -0.243 0.000 2.641 163 Q HA 0.025 4.368 4.340 0.005 0.000 0.225 163 Q C 1.196 177.028 176.000 -0.280 0.000 1.309 163 Q CA -0.204 55.378 55.803 -0.369 0.000 0.935 163 Q CB 0.036 28.528 28.738 -0.411 0.000 1.557 163 Q HN 0.879 nan 8.270 nan 0.000 0.563 164 W N 2.130 123.372 121.300 -0.096 0.000 2.436 164 W HA -0.041 4.622 4.660 0.004 0.000 0.284 164 W C 0.637 177.092 176.519 -0.107 0.000 1.225 164 W CA 0.111 57.388 57.345 -0.114 0.000 1.271 164 W CB -0.312 29.099 29.460 -0.081 0.000 1.114 164 W HN 0.337 nan 8.180 nan 0.000 0.559 165 K N 1.101 121.023 120.400 -0.796 0.000 2.281 165 K HA -0.155 4.169 4.320 0.005 0.000 0.203 165 K C 1.288 177.720 176.600 -0.280 0.000 1.046 165 K CA 1.648 57.553 56.287 -0.637 0.000 0.938 165 K CB -0.167 31.792 32.500 -0.901 0.000 0.737 165 K HN 0.268 nan 8.250 nan 0.000 0.458 166 E N -0.263 119.769 120.200 -0.280 0.000 2.419 166 E HA 0.086 4.439 4.350 0.005 0.000 0.190 166 E C 0.125 176.636 176.600 -0.149 0.000 1.040 166 E CA -0.047 56.237 56.400 -0.193 0.000 0.900 166 E CB 0.728 30.268 29.700 -0.268 0.000 1.054 166 E HN 0.348 nan 8.360 nan 0.000 0.462 167 G N 2.646 111.372 108.800 -0.122 0.000 2.350 167 G HA2 -0.328 3.635 3.960 0.005 0.000 0.298 167 G HA3 -0.328 3.635 3.960 0.005 0.000 0.298 167 G C 0.442 175.266 174.900 -0.127 0.000 1.037 167 G CA 0.471 45.507 45.100 -0.106 0.000 1.074 167 G HN 0.270 nan 8.290 nan 0.000 0.511 168 K N -1.225 119.035 120.400 -0.233 0.000 2.387 168 K HA 0.353 4.676 4.320 0.005 0.000 0.203 168 K C 0.356 176.868 176.600 -0.147 0.000 1.030 168 K CA -0.010 56.089 56.287 -0.314 0.000 1.099 168 K CB 1.424 33.492 32.500 -0.719 0.000 0.863 168 K HN 0.280 nan 8.250 nan 0.000 0.529 169 V N 1.947 121.776 119.914 -0.142 0.000 2.487 169 V HA 0.118 4.241 4.120 0.005 0.000 0.298 169 V C 0.016 175.958 176.094 -0.253 0.000 1.028 169 V CA -1.032 61.185 62.300 -0.138 0.000 0.860 169 V CB 1.696 33.480 31.823 -0.064 0.000 0.991 169 V HN 0.174 nan 8.190 nan 0.000 0.427 170 S N 3.119 118.646 115.700 -0.288 0.000 3.530 170 S HA 0.696 5.170 4.470 0.005 0.000 0.279 170 S C 0.610 175.048 174.600 -0.270 0.000 1.280 170 S CA 0.229 58.214 58.200 -0.358 0.000 0.946 170 S CB 0.120 63.090 63.200 -0.383 0.000 1.501 170 S HN 1.852 nan 8.310 nan 0.000 0.498 171 G N 1.697 110.258 108.800 -0.398 0.000 2.295 171 G HA2 0.401 4.364 3.960 0.005 0.000 0.195 171 G HA3 0.401 4.364 3.960 0.005 0.000 0.195 171 G C 0.206 174.792 174.900 -0.523 0.000 1.269 171 G CA 0.202 44.996 45.100 -0.511 0.000 1.170 171 G HN 1.772 nan 8.290 nan 0.000 0.511 172 A N -2.172 120.485 122.820 -0.271 0.000 4.725 172 A HA -0.132 4.191 4.320 0.005 0.000 0.343 172 A C 1.412 178.856 177.584 -0.233 0.000 1.760 172 A CA 3.451 55.371 52.037 -0.194 0.000 0.747 172 A CB -1.980 16.899 19.000 -0.202 0.000 1.450 172 A HN 2.294 nan 8.150 nan 0.000 0.454 173 V N -0.102 119.622 119.914 -0.316 0.000 2.461 173 V HA 0.447 4.571 4.120 0.005 0.000 0.275 173 V C 0.700 176.678 176.094 -0.193 0.000 1.047 173 V CA 0.725 62.884 62.300 -0.235 0.000 0.955 173 V CB 0.879 32.497 31.823 -0.341 0.000 0.988 173 V HN 0.613 nan 8.190 nan 0.000 0.471 174 Y N 1.969 122.292 120.300 0.037 0.000 2.462 174 Y HA 0.149 4.702 4.550 0.005 0.000 0.253 174 Y C 1.792 177.855 175.900 0.273 0.000 1.095 174 Y CA 0.574 58.761 58.100 0.144 0.000 1.283 174 Y CB 0.325 38.844 38.460 0.099 0.000 1.138 174 Y HN 0.769 nan 8.280 nan 0.000 0.522 175 H N -1.805 117.370 119.070 0.175 0.000 2.654 175 H HA 0.305 4.864 4.556 0.005 0.000 0.170 175 H C 1.792 177.108 175.328 -0.020 0.000 1.045 175 H CA 1.340 57.303 56.048 -0.141 0.000 1.178 175 H CB 0.869 30.412 29.762 -0.365 0.000 1.162 175 H HN 0.127 nan 8.280 nan 0.000 0.399 176 G N 0.375 109.353 108.800 0.297 0.000 2.176 176 G HA2 -0.224 3.740 3.960 0.005 0.000 0.253 176 G HA3 -0.224 3.740 3.960 0.005 0.000 0.253 176 G C 0.737 175.820 174.900 0.306 0.000 0.979 176 G CA 0.620 45.915 45.100 0.326 0.000 0.641 176 G HN 0.779 nan 8.290 nan 0.000 0.530 177 G N 1.094 110.181 108.800 0.477 0.000 2.298 177 G HA2 0.404 4.368 3.960 0.005 0.000 0.263 177 G HA3 0.404 4.368 3.960 0.005 0.000 0.263 177 G C 1.078 176.088 174.900 0.184 0.000 1.229 177 G CA 0.809 46.099 45.100 0.315 0.000 0.976 177 G HN 0.573 nan 8.290 nan 0.000 0.459 178 D N 2.817 123.294 120.400 0.128 0.000 2.158 178 D HA -0.188 4.455 4.640 0.005 0.000 0.197 178 D C 1.019 177.375 176.300 0.094 0.000 0.995 178 D CA 1.577 55.638 54.000 0.102 0.000 0.846 178 D CB -0.084 40.756 40.800 0.067 0.000 0.941 178 D HN 0.356 nan 8.370 nan 0.000 0.456 179 D N 0.602 121.044 120.400 0.069 0.000 2.097 179 D HA -0.068 4.575 4.640 0.005 0.000 0.197 179 D C 2.312 178.648 176.300 0.060 0.000 0.984 179 D CA 0.296 54.324 54.000 0.048 0.000 0.826 179 D CB -0.533 40.279 40.800 0.019 0.000 0.973 179 D HN 0.231 nan 8.370 nan 0.000 0.460 180 L N 0.264 121.491 121.223 0.006 0.000 1.989 180 L HA -0.208 4.136 4.340 0.005 0.000 0.211 180 L C 2.198 179.061 176.870 -0.011 0.000 1.071 180 L CA 0.962 55.753 54.840 -0.080 0.000 0.749 180 L CB -0.165 41.684 42.059 -0.350 0.000 0.890 180 L HN -0.044 nan 8.230 nan 0.000 0.431 181 I N -0.282 120.302 120.570 0.023 0.000 2.145 181 I HA -0.394 3.780 4.170 0.005 0.000 0.244 181 I C 2.434 178.589 176.117 0.064 0.000 1.075 181 I CA 1.854 63.179 61.300 0.042 0.000 1.332 181 I CB -0.710 37.330 38.000 0.067 0.000 1.033 181 I HN 0.354 nan 8.210 nan 0.000 0.410 182 H N -0.039 119.040 119.070 0.015 0.000 2.387 182 H HA -0.169 4.390 4.556 0.005 0.000 0.299 182 H C 2.225 177.575 175.328 0.036 0.000 1.099 182 H CA 1.720 57.783 56.048 0.025 0.000 1.315 182 H CB -0.053 29.723 29.762 0.024 0.000 1.380 182 H HN 0.301 nan 8.280 nan 0.000 0.513 183 L N 0.543 121.849 121.223 0.139 0.000 1.943 183 L HA -0.258 4.086 4.340 0.005 0.000 0.215 183 L C 2.372 179.277 176.870 0.059 0.000 1.074 183 L CA 2.201 57.100 54.840 0.098 0.000 0.759 183 L CB -0.580 41.522 42.059 0.072 0.000 0.888 183 L HN 0.606 nan 8.230 nan 0.000 0.433 184 Q N -1.802 118.029 119.800 0.052 0.000 2.443 184 Q HA -0.168 4.175 4.340 0.005 0.000 0.213 184 Q C 1.567 177.613 176.000 0.076 0.000 0.982 184 Q CA 1.752 57.599 55.803 0.073 0.000 0.894 184 Q CB -0.531 28.239 28.738 0.054 0.000 0.947 184 Q HN 0.475 nan 8.270 nan 0.000 0.480 185 T N 1.925 116.481 114.554 0.004 0.000 2.852 185 T HA -0.039 4.314 4.350 0.005 0.000 0.256 185 T C 1.855 176.568 174.700 0.022 0.000 1.038 185 T CA 1.162 63.243 62.100 -0.033 0.000 1.141 185 T CB -0.152 68.629 68.868 -0.144 0.000 0.869 185 T HN 0.544 nan 8.240 nan 0.000 0.439 186 I N 1.125 121.660 120.570 -0.058 0.000 2.439 186 I HA 0.198 4.371 4.170 0.005 0.000 0.251 186 I C 2.472 178.651 176.117 0.104 0.000 1.139 186 I CA 1.068 62.366 61.300 -0.004 0.000 1.438 186 I CB -0.828 37.148 38.000 -0.040 0.000 1.085 186 I HN 0.087 nan 8.210 nan 0.000 0.427 187 A N 0.357 123.264 122.820 0.145 0.000 1.933 187 A HA -0.215 4.109 4.320 0.005 0.000 0.218 187 A C 2.405 180.140 177.584 0.252 0.000 1.175 187 A CA 1.807 53.978 52.037 0.223 0.000 0.628 187 A CB -1.439 17.685 19.000 0.206 0.000 0.814 187 A HN 0.689 nan 8.150 nan 0.000 0.444 188 Y N 0.475 120.827 120.300 0.086 0.000 2.165 188 Y HA -0.247 4.305 4.550 0.004 0.000 0.286 188 Y C 2.331 178.265 175.900 0.058 0.000 1.155 188 Y CA 2.383 60.522 58.100 0.065 0.000 1.164 188 Y CB -0.228 38.244 38.460 0.019 0.000 0.978 188 Y HN 0.496 nan 8.280 nan 0.000 0.513 189 E N -0.087 120.213 120.200 0.167 0.000 2.110 189 E HA -0.205 4.149 4.350 0.005 0.000 0.193 189 E C 2.005 178.568 176.600 -0.063 0.000 0.988 189 E CA 1.211 57.642 56.400 0.050 0.000 0.804 189 E CB 0.055 29.804 29.700 0.082 0.000 0.745 189 E HN 0.337 nan 8.360 nan 0.000 0.458 190 K N -0.154 120.227 120.400 -0.032 0.000 2.057 190 K HA -0.150 4.174 4.320 0.005 0.000 0.207 190 K C 0.752 177.083 176.600 -0.449 0.000 1.049 190 K CA 1.228 57.392 56.287 -0.206 0.000 0.931 190 K CB -0.166 32.263 32.500 -0.119 0.000 0.714 190 K HN 0.314 nan 8.250 nan 0.000 0.440 191 Y N -0.673 119.546 120.300 -0.135 0.000 2.669 191 Y HA 0.132 4.685 4.550 0.005 0.000 0.302 191 Y C 1.530 177.225 175.900 -0.341 0.000 1.000 191 Y CA -0.914 57.072 58.100 -0.189 0.000 1.222 191 Y CB -0.160 38.207 38.460 -0.155 0.000 1.209 191 Y HN 0.047 nan 8.280 nan 0.000 0.571 192 C N -0.086 119.021 119.300 -0.321 0.000 2.425 192 C HA -0.113 4.350 4.460 0.005 0.000 0.277 192 C C 2.471 177.258 174.990 -0.339 0.000 1.280 192 C CA 1.814 60.509 59.018 -0.539 0.000 1.744 192 C CB -1.014 26.464 27.740 -0.438 0.000 1.989 192 C HN 0.570 nan 8.230 nan 0.000 0.491 193 V N 0.586 120.361 119.914 -0.231 0.000 3.129 193 V HA 0.359 4.482 4.120 0.005 0.000 0.259 193 V C 1.388 177.214 176.094 -0.447 0.000 1.116 193 V CA 0.634 62.824 62.300 -0.184 0.000 1.127 193 V CB -1.745 30.072 31.823 -0.010 0.000 0.742 193 V HN 0.606 nan 8.190 nan 0.000 0.474 194 A N 2.450 124.887 122.820 -0.639 0.000 2.584 194 A HA 0.237 4.560 4.320 0.005 0.000 0.239 194 A C 0.329 177.414 177.584 -0.830 0.000 1.043 194 A CA 0.980 52.307 52.037 -1.184 0.000 0.756 194 A CB -0.528 18.179 19.000 -0.489 0.000 0.963 194 A HN 0.709 nan 8.150 nan 0.000 0.511 195 N N 1.585 119.718 118.700 -0.944 0.000 2.519 195 N HA 0.227 4.970 4.740 0.005 0.000 0.286 195 N C 0.296 175.832 175.510 0.044 0.000 1.079 195 N CA -0.475 52.463 53.050 -0.188 0.000 0.878 195 N CB 1.438 39.987 38.487 0.103 0.000 1.375 195 N HN 0.579 nan 8.380 nan 0.000 0.514 196 Q N 2.399 122.198 119.800 -0.003 0.000 2.439 196 Q HA 0.043 4.386 4.340 0.005 0.000 0.211 196 Q C 1.395 177.396 176.000 0.000 0.000 0.978 196 Q CA 0.783 56.601 55.803 0.025 0.000 0.897 196 Q CB 0.301 29.037 28.738 -0.004 0.000 0.956 196 Q HN 0.624 nan 8.270 nan 0.000 0.483 197 L N 0.011 121.204 121.223 -0.050 0.000 2.275 197 L HA -0.139 4.205 4.340 0.005 0.000 0.215 197 L C 0.006 176.588 176.870 -0.480 0.000 1.119 197 L CA 0.971 55.630 54.840 -0.301 0.000 0.790 197 L CB 0.064 41.872 42.059 -0.418 0.000 0.919 197 L HN 0.367 nan 8.230 nan 0.000 0.443 198 H N -2.006 117.144 119.070 0.133 0.000 2.541 198 H HA 0.198 4.757 4.556 0.005 0.000 0.246 198 H C -1.906 173.500 175.328 0.129 0.000 1.341 198 H CA -1.598 54.519 56.048 0.114 0.000 1.469 198 H CB 0.683 30.518 29.762 0.123 0.000 1.472 198 H HN -0.084 nan 8.280 nan 0.000 0.503 199 P HA -0.170 nan 4.420 nan 0.000 0.218 199 P C 1.312 178.639 177.300 0.046 0.000 1.149 199 P CA 1.137 64.291 63.100 0.089 0.000 0.817 199 P CB 0.407 32.124 31.700 0.027 0.000 0.785 200 D N -0.652 119.760 120.400 0.019 0.000 2.264 200 D HA -0.087 4.557 4.640 0.005 0.000 0.208 200 D C 1.517 177.758 176.300 -0.099 0.000 0.966 200 D CA 1.096 55.080 54.000 -0.027 0.000 0.864 200 D CB -0.708 40.080 40.800 -0.021 0.000 0.933 200 D HN 0.104 nan 8.370 nan 0.000 0.499 201 V N -0.899 118.911 119.914 -0.173 0.000 2.795 201 V HA 0.095 4.218 4.120 0.005 0.000 0.243 201 V C 0.534 176.224 176.094 -0.673 0.000 1.069 201 V CA 0.456 62.456 62.300 -0.500 0.000 1.089 201 V CB -0.339 31.017 31.823 -0.779 0.000 0.756 201 V HN -0.004 nan 8.190 nan 0.000 0.471 202 F N 0.453 120.427 119.950 0.040 0.000 2.449 202 F HA 0.426 4.956 4.527 0.005 0.000 0.344 202 F C -1.978 173.837 175.800 0.024 0.000 1.180 202 F CA -1.832 56.194 58.000 0.043 0.000 1.209 202 F CB 0.857 39.895 39.000 0.063 0.000 1.440 202 F HN 0.050 nan 8.300 nan 0.000 0.526 203 P HA -0.131 nan 4.420 nan 0.000 0.216 203 P C 1.764 179.086 177.300 0.036 0.000 1.153 203 P CA 1.274 64.406 63.100 0.054 0.000 0.844 203 P CB 0.308 32.018 31.700 0.017 0.000 0.787 204 A N -0.204 122.651 122.820 0.058 0.000 1.917 204 A HA -0.186 4.137 4.320 0.005 0.000 0.219 204 A C 2.324 179.829 177.584 -0.131 0.000 1.182 204 A CA 2.025 54.051 52.037 -0.018 0.000 0.633 204 A CB -1.837 17.220 19.000 0.095 0.000 0.819 204 A HN 0.049 nan 8.150 nan 0.000 0.448 205 V N 0.472 120.352 119.914 -0.057 0.000 2.407 205 V HA -0.240 3.884 4.120 0.005 0.000 0.248 205 V C 2.737 178.776 176.094 -0.092 0.000 1.055 205 V CA 2.107 64.328 62.300 -0.132 0.000 1.049 205 V CB -0.885 30.910 31.823 -0.045 0.000 0.662 205 V HN 0.647 nan 8.190 nan 0.000 0.455 206 R N 1.154 121.638 120.500 -0.027 0.000 2.073 206 R HA -0.215 4.128 4.340 0.005 0.000 0.234 206 R C 2.295 178.566 176.300 -0.047 0.000 1.134 206 R CA 2.272 58.360 56.100 -0.020 0.000 0.952 206 R CB -0.493 29.809 30.300 0.004 0.000 0.850 206 R HN 0.408 nan 8.270 nan 0.000 0.433 207 K N 0.630 120.987 120.400 -0.072 0.000 2.147 207 K HA -0.033 4.290 4.320 0.005 0.000 0.205 207 K C 2.164 178.685 176.600 -0.132 0.000 1.049 207 K CA 1.698 57.936 56.287 -0.083 0.000 0.936 207 K CB -0.241 32.205 32.500 -0.091 0.000 0.722 207 K HN 0.254 nan 8.250 nan 0.000 0.446 208 M N -0.133 119.310 119.600 -0.263 0.000 2.349 208 M HA -0.043 4.440 4.480 0.005 0.000 0.266 208 M C 1.770 178.025 176.300 -0.075 0.000 1.076 208 M CA 1.215 56.272 55.300 -0.406 0.000 1.126 208 M CB -0.053 32.071 32.600 -0.794 0.000 1.392 208 M HN 0.174 nan 8.290 nan 0.000 0.440 209 E N 0.256 120.429 120.200 -0.045 0.000 2.046 209 E HA -0.135 4.218 4.350 0.005 0.000 0.190 209 E C 2.089 178.725 176.600 0.059 0.000 0.982 209 E CA 1.683 58.101 56.400 0.029 0.000 0.800 209 E CB -0.056 29.652 29.700 0.014 0.000 0.756 209 E HN 0.509 nan 8.360 nan 0.000 0.449 210 S N 1.049 116.772 115.700 0.038 0.000 2.419 210 S HA -0.200 4.274 4.470 0.005 0.000 0.235 210 S C 1.749 176.398 174.600 0.083 0.000 1.019 210 S CA 1.118 59.348 58.200 0.051 0.000 0.982 210 S CB -0.256 62.963 63.200 0.031 0.000 0.789 210 S HN 0.241 nan 8.310 nan 0.000 0.490 211 E N 0.788 121.060 120.200 0.121 0.000 2.051 211 E HA -0.003 4.350 4.350 0.005 0.000 0.189 211 E C 2.233 178.959 176.600 0.211 0.000 0.979 211 E CA 0.962 57.478 56.400 0.194 0.000 0.803 211 E CB -0.340 29.554 29.700 0.324 0.000 0.761 211 E HN 0.356 nan 8.360 nan 0.000 0.451 212 V N 1.453 121.517 119.914 0.250 0.000 2.231 212 V HA -0.277 3.846 4.120 0.005 0.000 0.248 212 V C 2.440 178.618 176.094 0.139 0.000 1.054 212 V CA 1.652 64.080 62.300 0.214 0.000 1.015 212 V CB -0.514 31.435 31.823 0.210 0.000 0.638 212 V HN 0.130 nan 8.190 nan 0.000 0.444 213 V N -0.408 119.570 119.914 0.106 0.000 2.392 213 V HA -0.281 3.843 4.120 0.005 0.000 0.249 213 V C 2.661 178.793 176.094 0.063 0.000 1.059 213 V CA 2.371 64.712 62.300 0.069 0.000 1.051 213 V CB -0.753 31.105 31.823 0.058 0.000 0.658 213 V HN 0.625 nan 8.190 nan 0.000 0.455 214 S N -0.596 115.151 115.700 0.077 0.000 2.368 214 S HA -0.202 4.271 4.470 0.005 0.000 0.225 214 S C 1.983 176.628 174.600 0.074 0.000 1.030 214 S CA 1.945 60.185 58.200 0.067 0.000 0.999 214 S CB -0.238 63.007 63.200 0.075 0.000 0.844 214 S HN 0.557 nan 8.310 nan 0.000 0.459 215 M N 0.480 120.140 119.600 0.100 0.000 2.132 215 M HA -0.037 4.446 4.480 0.005 0.000 0.263 215 M C 2.119 178.480 176.300 0.101 0.000 1.065 215 M CA 1.173 56.536 55.300 0.106 0.000 1.122 215 M CB -0.591 32.089 32.600 0.133 0.000 1.365 215 M HN 0.180 nan 8.290 nan 0.000 0.411 216 V N 1.017 120.989 119.914 0.097 0.000 2.407 216 V HA -0.224 3.899 4.120 0.005 0.000 0.248 216 V C 2.326 178.508 176.094 0.147 0.000 1.055 216 V CA 1.491 63.842 62.300 0.084 0.000 1.049 216 V CB -0.727 31.107 31.823 0.018 0.000 0.662 216 V HN 0.459 nan 8.190 nan 0.000 0.455 217 L N -0.477 120.798 121.223 0.087 0.000 2.131 217 L HA -0.131 4.213 4.340 0.005 0.000 0.210 217 L C 2.761 179.701 176.870 0.116 0.000 1.092 217 L CA 1.188 56.076 54.840 0.081 0.000 0.759 217 L CB -0.471 41.589 42.059 0.002 0.000 0.903 217 L HN 0.248 nan 8.230 nan 0.000 0.435 218 R N -0.406 120.142 120.500 0.081 0.000 2.153 218 R HA 0.015 4.359 4.340 0.005 0.000 0.218 218 R C 2.019 178.326 176.300 0.012 0.000 1.072 218 R CA 0.932 57.058 56.100 0.044 0.000 0.990 218 R CB -0.564 29.752 30.300 0.026 0.000 0.889 218 R HN 0.430 nan 8.270 nan 0.000 0.452 219 M N -0.728 118.885 119.600 0.021 0.000 2.296 219 M HA -0.016 4.467 4.480 0.005 0.000 0.265 219 M C 0.642 176.767 176.300 -0.292 0.000 1.064 219 M CA 1.454 56.646 55.300 -0.180 0.000 1.109 219 M CB -0.077 32.389 32.600 -0.224 0.000 1.396 219 M HN -0.063 nan 8.290 nan 0.000 0.430 220 F N 0.154 120.071 119.950 -0.054 0.000 2.653 220 F HA 0.232 4.762 4.527 0.005 0.000 0.304 220 F C 0.162 176.042 175.800 0.134 0.000 1.092 220 F CA -0.383 57.626 58.000 0.015 0.000 1.279 220 F CB -0.707 38.326 39.000 0.055 0.000 1.044 220 F HN 0.208 nan 8.300 nan 0.000 0.564 221 N N 0.235 119.051 118.700 0.193 0.000 2.738 221 N HA -0.180 4.563 4.740 0.005 0.000 0.249 221 N C 0.044 175.655 175.510 0.169 0.000 1.047 221 N CA 0.034 53.161 53.050 0.128 0.000 0.707 221 N CB -0.894 37.639 38.487 0.077 0.000 0.937 221 N HN 0.307 nan 8.380 nan 0.000 0.545 222 A N 0.382 123.255 122.820 0.088 0.000 2.406 222 A HA 0.410 4.733 4.320 0.005 0.000 0.243 222 A C -1.797 175.674 177.584 -0.189 0.000 1.082 222 A CA -0.813 51.039 52.037 -0.309 0.000 0.786 222 A CB 0.145 18.768 19.000 -0.629 0.000 1.029 222 A HN 0.057 nan 8.150 nan 0.000 0.495 223 P HA 0.000 nan 4.420 nan 0.000 0.258 223 P C 0.752 177.995 177.300 -0.095 0.000 1.187 223 P CA 0.763 63.794 63.100 -0.116 0.000 0.767 223 P CB 0.447 32.076 31.700 -0.118 0.000 0.770 224 S N 0.998 116.667 115.700 -0.052 0.000 2.584 224 S HA -0.111 4.362 4.470 0.005 0.000 0.240 224 S C 0.820 175.402 174.600 -0.030 0.000 0.975 224 S CA 0.915 59.094 58.200 -0.035 0.000 0.949 224 S CB -0.416 62.774 63.200 -0.017 0.000 0.761 224 S HN 0.301 nan 8.310 nan 0.000 0.536 225 D N 2.110 122.489 120.400 -0.036 0.000 2.845 225 D HA 0.055 4.698 4.640 0.005 0.000 0.272 225 D C 2.108 178.389 176.300 -0.032 0.000 1.275 225 D CA 1.857 55.841 54.000 -0.026 0.000 1.029 225 D CB -0.976 39.812 40.800 -0.019 0.000 1.131 225 D HN 0.581 nan 8.370 nan 0.000 0.423 226 T N -1.682 112.847 114.554 -0.042 0.000 3.060 226 T HA 0.239 4.593 4.350 0.005 0.000 0.249 226 T C 1.307 175.966 174.700 -0.069 0.000 1.079 226 T CA -0.056 62.019 62.100 -0.041 0.000 1.013 226 T CB -0.244 68.607 68.868 -0.029 0.000 0.975 226 T HN 0.127 nan 8.240 nan 0.000 0.518 227 G N 2.034 110.765 108.800 -0.114 0.000 2.363 227 G HA2 0.384 4.347 3.960 0.005 0.000 0.285 227 G HA3 0.384 4.347 3.960 0.005 0.000 0.285 227 G C 0.574 175.400 174.900 -0.122 0.000 1.084 227 G CA -0.110 44.873 45.100 -0.195 0.000 1.216 227 G HN 0.817 nan 8.290 nan 0.000 0.429 228 C N 2.036 121.291 119.300 -0.075 0.000 2.651 228 C HA 1.110 5.573 4.460 0.005 0.000 0.416 228 C C 0.895 175.904 174.990 0.033 0.000 1.818 228 C CA -0.145 58.870 59.018 -0.004 0.000 1.790 228 C CB 1.389 29.146 27.740 0.028 0.000 2.048 228 C HN 1.148 nan 8.230 nan 0.000 0.470 229 G N -1.065 107.788 108.800 0.089 0.000 2.430 229 G HA2 0.648 4.612 3.960 0.005 0.000 0.300 229 G HA3 0.648 4.612 3.960 0.005 0.000 0.300 229 G C -1.100 173.877 174.900 0.129 0.000 1.330 229 G CA 0.424 45.591 45.100 0.113 0.000 0.813 229 G HN 1.725 nan 8.290 nan 0.000 0.487 230 T N -1.977 112.642 114.554 0.108 0.000 2.786 230 T HA 0.656 5.009 4.350 0.005 0.000 0.316 230 T C -1.103 173.636 174.700 0.066 0.000 1.503 230 T CA 0.314 62.479 62.100 0.108 0.000 1.019 230 T CB 1.740 70.696 68.868 0.147 0.000 1.415 230 T HN 1.071 nan 8.240 nan 0.000 0.496 231 T N 1.538 116.133 114.554 0.067 0.000 2.925 231 T HA 0.800 5.153 4.350 0.005 0.000 0.285 231 T C -0.154 174.574 174.700 0.046 0.000 1.021 231 T CA 0.188 62.316 62.100 0.047 0.000 1.042 231 T CB 0.994 69.892 68.868 0.051 0.000 1.037 231 T HN 1.123 nan 8.240 nan 0.000 0.481 232 T N -0.275 114.298 114.554 0.032 0.000 2.804 232 T HA 0.578 4.932 4.350 0.005 0.000 0.290 232 T C 1.187 175.914 174.700 0.044 0.000 1.099 232 T CA -0.013 62.107 62.100 0.034 0.000 1.011 232 T CB 1.158 70.037 68.868 0.018 0.000 1.291 232 T HN 0.581 nan 8.240 nan 0.000 0.523 233 S N 0.841 116.568 115.700 0.046 0.000 2.294 233 S HA 0.450 4.923 4.470 0.005 0.000 0.182 233 S C 1.299 175.966 174.600 0.112 0.000 1.053 233 S CA 0.209 58.446 58.200 0.062 0.000 1.161 233 S CB -1.426 61.795 63.200 0.036 0.000 0.890 233 S HN 1.276 nan 8.310 nan 0.000 0.448 234 G N -0.463 108.394 108.800 0.095 0.000 2.504 234 G HA2 0.471 4.435 3.960 0.005 0.000 0.288 234 G HA3 0.471 4.435 3.960 0.005 0.000 0.288 234 G C 0.929 175.908 174.900 0.133 0.000 1.182 234 G CA -0.355 44.847 45.100 0.170 0.000 0.894 234 G HN 0.660 nan 8.290 nan 0.000 0.521 235 G N -0.816 108.085 108.800 0.169 0.000 2.470 235 G HA2 -0.136 3.828 3.960 0.005 0.000 0.220 235 G HA3 -0.136 3.828 3.960 0.005 0.000 0.220 235 G C 1.565 176.410 174.900 -0.092 0.000 1.121 235 G CA 1.611 46.695 45.100 -0.026 0.000 0.766 235 G HN 0.586 nan 8.290 nan 0.000 0.553 236 T N 0.102 114.627 114.554 -0.049 0.000 2.770 236 T HA -0.055 4.298 4.350 0.005 0.000 0.263 236 T C 2.091 176.763 174.700 -0.047 0.000 1.039 236 T CA 1.300 63.364 62.100 -0.060 0.000 1.142 236 T CB -0.108 68.767 68.868 0.012 0.000 0.868 236 T HN 0.512 nan 8.240 nan 0.000 0.435 237 E N 0.680 120.871 120.200 -0.014 0.000 2.160 237 E HA -0.151 4.202 4.350 0.005 0.000 0.195 237 E C 2.340 178.930 176.600 -0.017 0.000 0.991 237 E CA 1.111 57.509 56.400 -0.003 0.000 0.810 237 E CB -0.143 29.562 29.700 0.008 0.000 0.742 237 E HN 0.360 nan 8.360 nan 0.000 0.466 238 S N -0.354 115.320 115.700 -0.043 0.000 2.368 238 S HA -0.138 4.335 4.470 0.005 0.000 0.225 238 S C 1.841 176.380 174.600 -0.101 0.000 1.030 238 S CA 0.876 59.041 58.200 -0.058 0.000 0.999 238 S CB -0.095 63.062 63.200 -0.072 0.000 0.844 238 S HN 0.203 nan 8.310 nan 0.000 0.459 239 L N 1.567 122.682 121.223 -0.179 0.000 2.056 239 L HA 0.110 4.453 4.340 0.005 0.000 0.207 239 L C 2.283 179.010 176.870 -0.237 0.000 1.078 239 L CA 1.389 56.019 54.840 -0.351 0.000 0.749 239 L CB -0.935 40.743 42.059 -0.634 0.000 0.901 239 L HN 0.346 nan 8.230 nan 0.000 0.433 240 L N -1.391 119.787 121.223 -0.075 0.000 2.131 240 L HA -0.216 4.127 4.340 0.005 0.000 0.210 240 L C 2.341 179.238 176.870 0.046 0.000 1.092 240 L CA 0.975 55.881 54.840 0.110 0.000 0.759 240 L CB -0.517 41.686 42.059 0.240 0.000 0.903 240 L HN 0.269 nan 8.230 nan 0.000 0.435 241 L N -0.524 120.702 121.223 0.005 0.000 2.240 241 L HA -0.070 4.273 4.340 0.005 0.000 0.211 241 L C 2.784 179.653 176.870 -0.002 0.000 1.106 241 L CA 0.728 55.574 54.840 0.010 0.000 0.793 241 L CB -0.533 41.549 42.059 0.038 0.000 0.927 241 L HN 0.209 nan 8.230 nan 0.000 0.446 242 A N -1.009 121.765 122.820 -0.076 0.000 1.968 242 A HA -0.150 4.173 4.320 0.005 0.000 0.217 242 A C 2.334 179.847 177.584 -0.118 0.000 1.169 242 A CA 1.248 53.228 52.037 -0.095 0.000 0.638 242 A CB -0.803 17.971 19.000 -0.376 0.000 0.812 242 A HN 0.490 nan 8.150 nan 0.000 0.446 243 C N -1.419 117.777 119.300 -0.173 0.000 2.476 243 C HA 0.021 4.484 4.460 0.005 0.000 0.278 243 C C 2.464 177.250 174.990 -0.341 0.000 1.274 243 C CA 0.926 59.828 59.018 -0.194 0.000 1.713 243 C CB -1.266 26.392 27.740 -0.137 0.000 2.039 243 C HN 0.654 nan 8.230 nan 0.000 0.484 244 L N 1.279 122.195 121.223 -0.512 0.000 2.131 244 L HA -0.086 4.257 4.340 0.005 0.000 0.210 244 L C 2.631 179.380 176.870 -0.201 0.000 1.092 244 L CA 2.105 56.605 54.840 -0.566 0.000 0.759 244 L CB -0.859 40.928 42.059 -0.454 0.000 0.903 244 L HN 0.351 nan 8.230 nan 0.000 0.435 245 S N -0.828 114.817 115.700 -0.092 0.000 2.359 245 S HA -0.188 4.285 4.470 0.005 0.000 0.224 245 S C 2.109 176.700 174.600 -0.015 0.000 1.035 245 S CA 1.348 59.553 58.200 0.008 0.000 1.018 245 S CB -0.398 62.862 63.200 0.100 0.000 0.876 245 S HN 0.647 nan 8.310 nan 0.000 0.448 246 A N 1.140 123.936 122.820 -0.040 0.000 1.930 246 A HA 0.054 4.377 4.320 0.005 0.000 0.215 246 A C 2.106 179.699 177.584 0.017 0.000 1.176 246 A CA 1.524 53.554 52.037 -0.012 0.000 0.632 246 A CB -0.607 18.382 19.000 -0.018 0.000 0.819 246 A HN 0.640 nan 8.150 nan 0.000 0.445 247 K N -0.779 119.588 120.400 -0.055 0.000 2.002 247 K HA -0.125 4.199 4.320 0.005 0.000 0.209 247 K C 1.453 178.052 176.600 -0.001 0.000 1.048 247 K CA 1.743 58.003 56.287 -0.045 0.000 0.930 247 K CB -0.205 32.215 32.500 -0.132 0.000 0.714 247 K HN 0.329 nan 8.250 nan 0.000 0.438 248 M N -0.014 119.585 119.600 -0.002 0.000 2.618 248 M HA -0.030 4.453 4.480 0.005 0.000 0.240 248 M C 1.357 177.641 176.300 -0.027 0.000 1.123 248 M CA 0.746 56.074 55.300 0.046 0.000 1.060 248 M CB -0.633 32.034 32.600 0.111 0.000 1.535 248 M HN 0.242 nan 8.290 nan 0.000 0.507 249 Y N 0.945 121.083 120.300 -0.271 0.000 2.239 249 Y HA 0.238 4.792 4.550 0.005 0.000 0.293 249 Y C 2.310 178.206 175.900 -0.006 0.000 1.126 249 Y CA 1.426 59.281 58.100 -0.408 0.000 1.128 249 Y CB -0.089 38.095 38.460 -0.460 0.000 1.066 249 Y HN 0.129 nan 8.280 nan 0.000 0.516 250 A N 0.114 123.009 122.820 0.125 0.000 2.121 250 A HA -0.082 4.241 4.320 0.005 0.000 0.218 250 A C 1.966 179.561 177.584 0.018 0.000 1.154 250 A CA 1.221 53.303 52.037 0.076 0.000 0.679 250 A CB -0.969 18.102 19.000 0.119 0.000 0.795 250 A HN 0.571 nan 8.150 nan 0.000 0.458 251 L N -1.859 119.375 121.223 0.019 0.000 2.591 251 L HA 0.079 4.422 4.340 0.005 0.000 0.228 251 L C 1.794 178.666 176.870 0.003 0.000 1.133 251 L CA 0.654 55.503 54.840 0.014 0.000 0.880 251 L CB -0.079 42.000 42.059 0.033 0.000 1.033 251 L HN 0.698 nan 8.230 nan 0.000 0.450 252 H N -2.770 116.203 119.070 -0.161 0.000 2.927 252 H HA 0.117 4.676 4.556 0.006 0.000 0.255 252 H C 1.680 176.747 175.328 -0.435 0.000 0.974 252 H CA 0.286 56.172 56.048 -0.270 0.000 1.199 252 H CB 0.548 30.138 29.762 -0.287 0.000 1.447 252 H HN 0.234 nan 8.280 nan 0.000 0.467 253 H N -0.728 118.217 119.070 -0.208 0.000 2.740 253 H HA 0.351 4.910 4.556 0.005 0.000 0.265 253 H C 0.985 176.228 175.328 -0.142 0.000 0.978 253 H CA 0.344 56.260 56.048 -0.219 0.000 1.198 253 H CB 1.140 30.695 29.762 -0.346 0.000 1.467 253 H HN 0.298 nan 8.280 nan 0.000 0.511 254 R N -0.687 119.801 120.500 -0.020 0.000 2.582 254 R HA 0.166 4.509 4.340 0.005 0.000 0.285 254 R C 0.743 177.029 176.300 -0.023 0.000 0.940 254 R CA 0.417 56.513 56.100 -0.006 0.000 1.072 254 R CB 1.407 31.723 30.300 0.025 0.000 1.527 254 R HN 0.173 nan 8.270 nan 0.000 0.538 255 G N 2.809 111.584 108.800 -0.042 0.000 2.350 255 G HA2 -0.264 3.700 3.960 0.005 0.000 0.298 255 G HA3 -0.264 3.700 3.960 0.005 0.000 0.298 255 G C -0.021 174.874 174.900 -0.009 0.000 1.037 255 G CA 0.053 45.132 45.100 -0.036 0.000 1.074 255 G HN 0.249 nan 8.290 nan 0.000 0.511 256 I N 0.908 121.480 120.570 0.004 0.000 2.347 256 I HA 0.111 4.284 4.170 0.005 0.000 0.294 256 I C 1.793 177.920 176.117 0.016 0.000 1.090 256 I CA 0.419 61.727 61.300 0.014 0.000 1.314 256 I CB 1.088 39.102 38.000 0.023 0.000 1.423 256 I HN 0.276 nan 8.210 nan 0.000 0.503 257 T N 4.330 118.892 114.554 0.014 0.000 2.995 257 T HA -0.024 4.329 4.350 0.005 0.000 0.269 257 T C 0.819 175.531 174.700 0.021 0.000 1.091 257 T CA 1.126 63.236 62.100 0.017 0.000 1.128 257 T CB -0.009 68.866 68.868 0.013 0.000 0.891 257 T HN 0.447 nan 8.240 nan 0.000 0.492 258 E N 2.379 122.591 120.200 0.020 0.000 2.916 258 E HA 0.324 4.677 4.350 0.005 0.000 0.217 258 E C -2.753 173.860 176.600 0.020 0.000 1.100 258 E CA -2.396 54.016 56.400 0.020 0.000 0.891 258 E CB 1.232 30.941 29.700 0.015 0.000 1.311 258 E HN 0.359 nan 8.360 nan 0.000 0.421 259 P HA -0.032 nan 4.420 nan 0.000 0.265 259 P C -0.248 177.062 177.300 0.016 0.000 1.187 259 P CA 0.475 63.589 63.100 0.024 0.000 0.766 259 P CB 0.695 32.413 31.700 0.030 0.000 0.820 260 E N 2.503 122.708 120.200 0.008 0.000 2.302 260 E HA 0.431 4.784 4.350 0.005 0.000 0.263 260 E C -1.645 174.946 176.600 -0.015 0.000 0.897 260 E CA -0.772 55.623 56.400 -0.009 0.000 0.809 260 E CB 0.828 30.519 29.700 -0.015 0.000 1.270 260 E HN 0.202 nan 8.360 nan 0.000 0.410 261 I N 6.265 126.821 120.570 -0.024 0.000 2.377 261 I HA 0.434 4.607 4.170 0.005 0.000 0.293 261 I C -0.935 175.137 176.117 -0.074 0.000 0.987 261 I CA -0.906 60.377 61.300 -0.027 0.000 1.185 261 I CB 1.100 39.103 38.000 0.007 0.000 1.341 261 I HN 0.505 nan 8.210 nan 0.000 0.455 262 I N 5.314 125.842 120.570 -0.070 0.000 2.465 262 I HA 0.982 5.155 4.170 0.005 0.000 0.291 262 I C -0.779 175.278 176.117 -0.100 0.000 1.014 262 I CA -0.572 60.671 61.300 -0.094 0.000 1.093 262 I CB 1.685 39.665 38.000 -0.032 0.000 1.267 262 I HN 0.721 nan 8.210 nan 0.000 0.431 263 A N 5.387 128.131 122.820 -0.127 0.000 2.612 263 A HA 0.873 5.196 4.320 0.005 0.000 0.293 263 A C -3.055 174.495 177.584 -0.056 0.000 1.075 263 A CA -1.496 50.452 52.037 -0.149 0.000 0.680 263 A CB 1.470 20.276 19.000 -0.324 0.000 1.279 263 A HN 0.557 nan 8.150 nan 0.000 0.411 264 P HA 0.166 nan 4.420 nan 0.000 0.269 264 P C 1.319 178.681 177.300 0.104 0.000 1.217 264 P CA 0.231 63.362 63.100 0.051 0.000 0.783 264 P CB 0.426 32.155 31.700 0.048 0.000 0.898 265 V N -0.957 119.037 119.914 0.133 0.000 2.913 265 V HA -0.134 3.989 4.120 0.005 0.000 0.260 265 V C 1.695 177.864 176.094 0.125 0.000 1.098 265 V CA 2.206 64.585 62.300 0.131 0.000 1.121 265 V CB -1.750 30.115 31.823 0.069 0.000 0.714 265 V HN 0.585 nan 8.190 nan 0.000 0.487 266 T N 0.051 114.693 114.554 0.147 0.000 3.169 266 T HA 0.482 4.835 4.350 0.005 0.000 0.250 266 T C 1.000 175.811 174.700 0.184 0.000 1.111 266 T CA 0.548 62.759 62.100 0.185 0.000 1.010 266 T CB -0.760 68.257 68.868 0.247 0.000 0.984 266 T HN 0.876 nan 8.240 nan 0.000 0.537 267 A N 0.805 123.715 122.820 0.151 0.000 2.262 267 A HA 0.324 4.647 4.320 0.005 0.000 0.275 267 A C 0.374 178.156 177.584 0.329 0.000 1.402 267 A CA -0.238 51.905 52.037 0.176 0.000 0.817 267 A CB -0.109 18.890 19.000 -0.002 0.000 1.271 267 A HN 0.644 nan 8.150 nan 0.000 0.520 268 H N -1.934 117.410 119.070 0.455 0.000 2.616 268 H HA 0.510 5.070 4.556 0.005 0.000 0.353 268 H C 1.007 176.501 175.328 0.277 0.000 1.170 268 H CA 0.028 56.271 56.048 0.325 0.000 1.212 268 H CB 1.918 31.845 29.762 0.275 0.000 1.653 268 H HN 0.583 nan 8.280 nan 0.000 0.537 269 A N 2.500 125.212 122.820 -0.181 0.000 2.125 269 A HA -0.090 4.234 4.320 0.005 0.000 0.219 269 A C 2.225 179.891 177.584 0.137 0.000 1.156 269 A CA 1.368 53.389 52.037 -0.027 0.000 0.671 269 A CB -0.890 17.999 19.000 -0.186 0.000 0.794 269 A HN 0.832 nan 8.150 nan 0.000 0.459 270 G N -0.968 108.005 108.800 0.290 0.000 2.432 270 G HA2 -0.162 3.801 3.960 0.005 0.000 0.219 270 G HA3 -0.162 3.801 3.960 0.005 0.000 0.219 270 G C 1.233 176.062 174.900 -0.120 0.000 1.135 270 G CA 1.096 46.205 45.100 0.015 0.000 0.767 270 G HN 0.531 nan 8.290 nan 0.000 0.550 271 F N 0.965 120.999 119.950 0.140 0.000 2.416 271 F HA 0.142 4.672 4.527 0.006 0.000 0.296 271 F C 2.104 177.949 175.800 0.074 0.000 1.099 271 F CA 0.779 58.831 58.000 0.087 0.000 1.427 271 F CB 0.072 39.112 39.000 0.067 0.000 1.079 271 F HN 0.034 nan 8.300 nan 0.000 0.536 272 D N 0.143 120.685 120.400 0.236 0.000 2.277 272 D HA -0.077 4.567 4.640 0.005 0.000 0.208 272 D C 1.920 178.258 176.300 0.064 0.000 0.962 272 D CA 0.859 54.941 54.000 0.136 0.000 0.865 272 D CB -0.178 40.692 40.800 0.116 0.000 0.939 272 D HN 0.192 nan 8.370 nan 0.000 0.510 273 K N 0.573 121.010 120.400 0.061 0.000 2.031 273 K HA 0.058 4.381 4.320 0.005 0.000 0.205 273 K C 2.159 178.784 176.600 0.041 0.000 1.049 273 K CA 0.953 57.224 56.287 -0.027 0.000 0.939 273 K CB -0.091 32.498 32.500 0.149 0.000 0.717 273 K HN 0.032 nan 8.250 nan 0.000 0.438 274 A N 1.760 124.728 122.820 0.248 0.000 1.917 274 A HA -0.209 4.114 4.320 0.005 0.000 0.219 274 A C 2.378 180.202 177.584 0.400 0.000 1.182 274 A CA 2.127 54.452 52.037 0.480 0.000 0.633 274 A CB -0.783 18.474 19.000 0.428 0.000 0.819 274 A HN 0.364 nan 8.150 nan 0.000 0.448 275 A N -1.761 121.190 122.820 0.217 0.000 1.933 275 A HA -0.078 4.246 4.320 0.005 0.000 0.218 275 A C 2.135 179.785 177.584 0.109 0.000 1.175 275 A CA 1.705 53.833 52.037 0.151 0.000 0.628 275 A CB -0.695 18.358 19.000 0.088 0.000 0.814 275 A HN 0.792 nan 8.150 nan 0.000 0.444 276 Y N -0.829 119.401 120.300 -0.117 0.000 2.184 276 Y HA -0.148 4.405 4.550 0.005 0.000 0.290 276 Y C 2.052 177.818 175.900 -0.222 0.000 1.129 276 Y CA 1.491 59.450 58.100 -0.234 0.000 1.144 276 Y CB -0.488 37.716 38.460 -0.427 0.000 0.995 276 Y HN 0.342 nan 8.280 nan 0.000 0.513 277 Y N -1.121 119.015 120.300 -0.273 0.000 2.130 277 Y HA -0.093 4.460 4.550 0.005 0.000 0.287 277 Y C 2.040 177.669 175.900 -0.451 0.000 1.124 277 Y CA 1.481 59.261 58.100 -0.534 0.000 1.118 277 Y CB -1.307 36.771 38.460 -0.638 0.000 0.994 277 Y HN 0.035 nan 8.280 nan 0.000 0.497 278 F N -0.215 119.787 119.950 0.088 0.000 2.802 278 F HA 0.238 4.768 4.527 0.005 0.000 0.300 278 F C 1.894 177.699 175.800 0.007 0.000 1.168 278 F CA 0.713 58.738 58.000 0.042 0.000 1.433 278 F CB -0.764 38.270 39.000 0.056 0.000 1.115 278 F HN 0.182 nan 8.300 nan 0.000 0.582 279 G N 0.845 109.703 108.800 0.097 0.000 2.221 279 G HA2 -0.331 3.632 3.960 0.005 0.000 0.265 279 G HA3 -0.331 3.632 3.960 0.005 0.000 0.265 279 G C 0.274 175.223 174.900 0.081 0.000 1.041 279 G CA 0.064 45.195 45.100 0.052 0.000 0.807 279 G HN 0.295 nan 8.290 nan 0.000 0.502 280 M N -0.832 118.838 119.600 0.117 0.000 2.283 280 M HA 0.379 4.863 4.480 0.005 0.000 0.314 280 M C 0.758 177.087 176.300 0.047 0.000 1.153 280 M CA -0.337 55.013 55.300 0.084 0.000 1.084 280 M CB 1.040 33.699 32.600 0.099 0.000 1.468 280 M HN 0.102 nan 8.290 nan 0.000 0.474 281 K N 2.304 122.715 120.400 0.018 0.000 2.268 281 K HA 0.357 4.680 4.320 0.005 0.000 0.276 281 K C -1.642 174.927 176.600 -0.053 0.000 1.080 281 K CA -0.553 55.725 56.287 -0.015 0.000 0.910 281 K CB 0.630 33.116 32.500 -0.023 0.000 1.163 281 K HN 0.487 nan 8.250 nan 0.000 0.465 282 L N 5.283 126.458 121.223 -0.081 0.000 2.265 282 L HA 0.333 4.676 4.340 0.005 0.000 0.288 282 L C -0.750 175.928 176.870 -0.320 0.000 1.058 282 L CA 0.095 54.828 54.840 -0.178 0.000 0.809 282 L CB 0.714 42.670 42.059 -0.171 0.000 1.179 282 L HN 0.564 nan 8.230 nan 0.000 0.429 283 R N 4.190 124.482 120.500 -0.346 0.000 2.360 283 R HA 0.364 4.707 4.340 0.005 0.000 0.318 283 R C -0.985 175.065 176.300 -0.417 0.000 0.950 283 R CA -0.821 55.041 56.100 -0.396 0.000 0.837 283 R CB 0.977 31.039 30.300 -0.397 0.000 1.165 283 R HN 0.696 nan 8.270 nan 0.000 0.458 284 H N 0.260 119.235 119.070 -0.159 0.000 2.582 284 H HA 0.251 4.810 4.556 0.005 0.000 0.345 284 H C -0.240 175.039 175.328 -0.082 0.000 1.104 284 H CA -0.307 55.687 56.048 -0.091 0.000 1.390 284 H CB 1.570 31.302 29.762 -0.050 0.000 1.461 284 H HN 0.146 nan 8.280 nan 0.000 0.551 285 V N 2.800 122.791 119.914 0.129 0.000 2.540 285 V HA 0.251 4.374 4.120 0.005 0.000 0.302 285 V C -0.362 175.822 176.094 0.150 0.000 1.035 285 V CA -0.757 61.661 62.300 0.196 0.000 0.873 285 V CB 1.459 33.439 31.823 0.261 0.000 0.992 285 V HN 0.791 nan 8.190 nan 0.000 0.428 286 E N 4.247 124.531 120.200 0.141 0.000 2.435 286 E HA 0.469 4.823 4.350 0.005 0.000 0.254 286 E C -0.386 176.253 176.600 0.065 0.000 1.289 286 E CA 0.106 56.559 56.400 0.087 0.000 0.983 286 E CB 0.437 30.177 29.700 0.067 0.000 1.010 286 E HN 0.668 nan 8.360 nan 0.000 0.509 287 L N -0.181 121.061 121.223 0.031 0.000 2.235 287 L HA 0.406 4.749 4.340 0.005 0.000 0.260 287 L C -0.277 176.565 176.870 -0.047 0.000 1.025 287 L CA -1.244 53.601 54.840 0.009 0.000 0.836 287 L CB 1.174 43.248 42.059 0.025 0.000 1.395 287 L HN 0.344 nan 8.230 nan 0.000 0.443 288 D N 0.730 121.090 120.400 -0.066 0.000 2.336 288 D HA 0.177 4.820 4.640 0.005 0.000 0.249 288 D C -1.846 174.302 176.300 -0.254 0.000 1.213 288 D CA -1.849 52.085 54.000 -0.110 0.000 0.870 288 D CB 1.561 42.322 40.800 -0.064 0.000 1.076 288 D HN 0.104 nan 8.370 nan 0.000 0.483 289 P HA -0.114 nan 4.420 nan 0.000 0.222 289 P C 1.019 177.994 177.300 -0.543 0.000 1.142 289 P CA 0.967 63.818 63.100 -0.416 0.000 0.788 289 P CB 0.361 31.933 31.700 -0.215 0.000 0.767 290 T N -3.183 111.181 114.554 -0.317 0.000 2.988 290 T HA -0.021 4.332 4.350 0.005 0.000 0.240 290 T C 1.800 176.485 174.700 -0.026 0.000 1.014 290 T CA 1.532 63.539 62.100 -0.154 0.000 1.155 290 T CB -0.813 68.021 68.868 -0.056 0.000 0.872 290 T HN -0.024 nan 8.240 nan 0.000 0.440 291 T N -0.715 113.834 114.554 -0.008 0.000 3.065 291 T HA 0.134 4.487 4.350 0.005 0.000 0.252 291 T C 0.272 175.129 174.700 0.261 0.000 1.099 291 T CA 0.412 62.593 62.100 0.135 0.000 1.063 291 T CB -0.543 68.369 68.868 0.074 0.000 0.948 291 T HN 0.604 nan 8.240 nan 0.000 0.506 292 Y N 0.538 120.827 120.300 -0.019 0.000 4.851 292 Y HA -0.265 4.289 4.550 0.006 0.000 0.235 292 Y C 0.962 176.862 175.900 -0.000 0.000 0.998 292 Y CA 0.523 58.596 58.100 -0.044 0.000 1.980 292 Y CB -2.065 36.325 38.460 -0.117 0.000 1.561 292 Y HN 0.396 nan 8.280 nan 0.000 0.585 293 Q N -0.395 119.479 119.800 0.123 0.000 2.306 293 Q HA 0.462 4.806 4.340 0.005 0.000 0.175 293 Q C 0.217 176.259 176.000 0.069 0.000 1.107 293 Q CA -0.147 55.716 55.803 0.099 0.000 1.170 293 Q CB 0.586 29.370 28.738 0.078 0.000 1.376 293 Q HN 0.077 nan 8.270 nan 0.000 0.618 294 V N 0.928 120.877 119.914 0.059 0.000 2.472 294 V HA 0.070 4.193 4.120 0.005 0.000 0.290 294 V C -0.446 175.665 176.094 0.029 0.000 1.037 294 V CA -0.646 61.682 62.300 0.048 0.000 0.908 294 V CB 1.532 33.384 31.823 0.048 0.000 0.985 294 V HN 0.592 nan 8.190 nan 0.000 0.454 295 D N 3.387 123.801 120.400 0.023 0.000 2.359 295 D HA 0.168 4.812 4.640 0.005 0.000 0.250 295 D C 0.670 176.970 176.300 0.001 0.000 1.264 295 D CA -0.197 53.807 54.000 0.006 0.000 0.911 295 D CB 1.093 41.892 40.800 -0.002 0.000 1.056 295 D HN 0.349 nan 8.370 nan 0.000 0.499 296 L N 3.092 124.316 121.223 0.001 0.000 2.633 296 L HA 0.158 4.502 4.340 0.005 0.000 0.235 296 L C 2.261 179.119 176.870 -0.020 0.000 1.163 296 L CA 0.780 55.620 54.840 0.001 0.000 0.859 296 L CB -0.162 41.904 42.059 0.011 0.000 0.973 296 L HN 0.507 nan 8.230 nan 0.000 0.451 297 G N -0.735 108.042 108.800 -0.040 0.000 2.486 297 G HA2 -0.082 3.881 3.960 0.005 0.000 0.210 297 G HA3 -0.082 3.881 3.960 0.005 0.000 0.210 297 G C 1.634 176.447 174.900 -0.145 0.000 1.168 297 G CA -0.138 44.921 45.100 -0.068 0.000 0.820 297 G HN 0.272 nan 8.290 nan 0.000 0.544 298 K N 0.691 120.999 120.400 -0.152 0.000 2.209 298 K HA -0.064 4.260 4.320 0.005 0.000 0.204 298 K C 2.643 178.922 176.600 -0.535 0.000 1.048 298 K CA 1.382 57.491 56.287 -0.296 0.000 0.940 298 K CB -0.200 32.235 32.500 -0.107 0.000 0.729 298 K HN 0.369 nan 8.250 nan 0.000 0.451 299 V N -0.729 119.056 119.914 -0.215 0.000 2.427 299 V HA -0.203 3.920 4.120 0.005 0.000 0.248 299 V C 1.769 177.734 176.094 -0.216 0.000 1.051 299 V CA 1.360 63.601 62.300 -0.098 0.000 1.048 299 V CB -0.529 31.301 31.823 0.013 0.000 0.666 299 V HN 0.140 nan 8.190 nan 0.000 0.456 300 K N 0.808 121.077 120.400 -0.218 0.000 2.152 300 K HA -0.105 4.218 4.320 0.005 0.000 0.206 300 K C 2.024 178.455 176.600 -0.282 0.000 1.048 300 K CA 1.695 57.857 56.287 -0.208 0.000 0.933 300 K CB -0.294 32.156 32.500 -0.083 0.000 0.721 300 K HN 0.501 nan 8.250 nan 0.000 0.447 301 K N -0.111 120.020 120.400 -0.449 0.000 2.525 301 K HA -0.016 4.307 4.320 0.005 0.000 0.192 301 K C 0.353 176.720 176.600 -0.387 0.000 1.029 301 K CA 0.488 56.496 56.287 -0.464 0.000 1.029 301 K CB 0.217 32.368 32.500 -0.581 0.000 0.814 301 K HN 0.080 nan 8.250 nan 0.000 0.503 302 F N -0.197 119.699 119.950 -0.090 0.000 2.746 302 F HA 0.239 4.769 4.527 0.005 0.000 0.320 302 F C 0.346 176.072 175.800 -0.124 0.000 1.097 302 F CA -1.397 56.551 58.000 -0.086 0.000 1.195 302 F CB -0.003 38.955 39.000 -0.070 0.000 1.056 302 F HN -0.195 nan 8.300 nan 0.000 0.562 303 I N 2.595 123.117 120.570 -0.079 0.000 2.664 303 I HA -0.020 4.153 4.170 0.005 0.000 0.284 303 I C 0.161 176.222 176.117 -0.092 0.000 1.154 303 I CA 0.438 61.616 61.300 -0.203 0.000 1.402 303 I CB -0.604 37.027 38.000 -0.616 0.000 1.395 303 I HN 0.061 nan 8.210 nan 0.000 0.545 304 N N 5.134 123.811 118.700 -0.038 0.000 2.701 304 N HA 0.338 5.081 4.740 0.005 0.000 0.290 304 N C 0.521 176.037 175.510 0.011 0.000 1.338 304 N CA -0.836 52.214 53.050 -0.001 0.000 0.799 304 N CB 0.709 39.205 38.487 0.014 0.000 1.491 304 N HN 0.415 nan 8.380 nan 0.000 0.540 305 K N -0.644 119.769 120.400 0.021 0.000 2.525 305 K HA 0.173 4.497 4.320 0.005 0.000 0.192 305 K C -0.214 176.401 176.600 0.026 0.000 1.029 305 K CA 0.943 57.247 56.287 0.028 0.000 1.029 305 K CB 0.041 32.557 32.500 0.027 0.000 0.814 305 K HN 0.197 nan 8.250 nan 0.000 0.503 306 N N 0.588 119.300 118.700 0.019 0.000 2.227 306 N HA 0.009 4.752 4.740 0.005 0.000 0.196 306 N C -0.486 175.034 175.510 0.017 0.000 1.142 306 N CA 0.189 53.249 53.050 0.018 0.000 0.887 306 N CB 0.702 39.196 38.487 0.011 0.000 1.022 306 N HN 0.050 nan 8.380 nan 0.000 0.500 307 T N 1.082 115.643 114.554 0.013 0.000 2.867 307 T HA 0.130 4.483 4.350 0.005 0.000 0.297 307 T C 1.641 176.358 174.700 0.028 0.000 0.989 307 T CA 0.018 62.124 62.100 0.009 0.000 1.159 307 T CB 1.141 70.004 68.868 -0.008 0.000 0.928 307 T HN 0.079 nan 8.240 nan 0.000 0.538 308 V N 1.787 121.718 119.914 0.028 0.000 3.604 308 V HA 0.633 4.756 4.120 0.005 0.000 0.277 308 V C 0.062 176.180 176.094 0.040 0.000 1.399 308 V CA -0.065 62.263 62.300 0.047 0.000 1.034 308 V CB -0.309 31.538 31.823 0.041 0.000 0.824 308 V HN 0.663 nan 8.190 nan 0.000 0.439 309 L N 1.079 122.316 121.223 0.023 0.000 2.731 309 L HA 0.572 4.916 4.340 0.005 0.000 0.256 309 L C -1.957 174.920 176.870 0.011 0.000 0.947 309 L CA -0.807 54.045 54.840 0.021 0.000 0.914 309 L CB 2.202 44.272 42.059 0.018 0.000 1.470 309 L HN 0.351 nan 8.230 nan 0.000 0.421 310 L N 2.165 123.398 121.223 0.016 0.000 2.346 310 L HA 0.940 5.283 4.340 0.005 0.000 0.276 310 L C -1.296 175.570 176.870 -0.006 0.000 1.006 310 L CA -0.792 54.048 54.840 -0.001 0.000 0.817 310 L CB 1.856 43.921 42.059 0.010 0.000 1.272 310 L HN 0.306 nan 8.230 nan 0.000 0.421 311 V N 1.353 121.227 119.914 -0.067 0.000 2.769 311 V HA 0.844 4.968 4.120 0.005 0.000 0.312 311 V C 0.497 176.531 176.094 -0.099 0.000 1.058 311 V CA -0.200 62.033 62.300 -0.111 0.000 0.952 311 V CB 1.729 33.300 31.823 -0.420 0.000 1.019 311 V HN 0.991 nan 8.190 nan 0.000 0.445 312 G N 0.987 109.748 108.800 -0.066 0.000 3.113 312 G HA2 0.408 4.372 3.960 0.005 0.000 0.301 312 G HA3 0.408 4.372 3.960 0.005 0.000 0.301 312 G C -0.405 174.486 174.900 -0.015 0.000 1.606 312 G CA -0.305 44.771 45.100 -0.039 0.000 1.060 312 G HN 0.582 nan 8.290 nan 0.000 0.540 313 S N 0.539 116.243 115.700 0.007 0.000 2.546 313 S HA 0.467 4.940 4.470 0.005 0.000 0.290 313 S C 0.576 175.212 174.600 0.060 0.000 1.262 313 S CA 0.539 58.785 58.200 0.078 0.000 1.083 313 S CB 1.115 64.396 63.200 0.135 0.000 0.859 313 S HN 1.400 nan 8.310 nan 0.000 0.495 314 A N 5.529 128.368 122.820 0.031 0.000 2.768 314 A HA 0.616 4.939 4.320 0.005 0.000 0.298 314 A C -3.086 174.438 177.584 -0.100 0.000 1.159 314 A CA -1.353 50.667 52.037 -0.028 0.000 0.783 314 A CB 0.858 19.832 19.000 -0.043 0.000 1.333 314 A HN 0.486 nan 8.150 nan 0.000 0.412 315 P HA 0.385 nan 4.420 nan 0.000 0.280 315 P C -0.355 177.006 177.300 0.103 0.000 1.272 315 P CA -0.544 62.535 63.100 -0.034 0.000 0.819 315 P CB 0.814 32.456 31.700 -0.098 0.000 1.122 316 N N -0.435 118.366 118.700 0.169 0.000 2.445 316 N HA 0.100 4.844 4.740 0.005 0.000 0.264 316 N C 0.376 176.064 175.510 0.297 0.000 1.227 316 N CA -0.359 52.840 53.050 0.250 0.000 0.963 316 N CB -0.031 38.604 38.487 0.247 0.000 1.188 316 N HN 0.255 nan 8.380 nan 0.000 0.491 317 F N 0.685 120.774 119.950 0.232 0.000 2.128 317 F HA 0.168 4.698 4.527 0.005 0.000 0.295 317 F C -0.951 174.949 175.800 0.166 0.000 1.100 317 F CA 0.654 58.804 58.000 0.251 0.000 1.260 317 F CB -0.820 38.355 39.000 0.292 0.000 1.009 317 F HN 0.451 nan 8.300 nan 0.000 0.476 318 P HA -0.174 nan 4.420 nan 0.000 0.214 318 P C 0.887 177.970 177.300 -0.362 0.000 1.163 318 P CA 2.012 64.986 63.100 -0.210 0.000 0.883 318 P CB -0.097 31.440 31.700 -0.271 0.000 0.788 319 H N -3.409 115.748 119.070 0.144 0.000 2.893 319 H HA 0.321 4.880 4.556 0.005 0.000 0.270 319 H C 1.059 176.492 175.328 0.175 0.000 1.095 319 H CA 0.687 56.817 56.048 0.137 0.000 1.186 319 H CB 0.159 29.967 29.762 0.077 0.000 1.562 319 H HN 0.135 nan 8.280 nan 0.000 0.536 320 G N 2.607 111.565 108.800 0.263 0.000 2.305 320 G HA2 -0.267 3.696 3.960 0.005 0.000 0.287 320 G HA3 -0.267 3.696 3.960 0.005 0.000 0.287 320 G C 0.348 175.415 174.900 0.279 0.000 1.036 320 G CA 0.695 45.932 45.100 0.229 0.000 0.887 320 G HN 0.569 nan 8.290 nan 0.000 0.505 321 I N -2.800 117.931 120.570 0.268 0.000 2.418 321 I HA 0.808 4.981 4.170 0.005 0.000 0.287 321 I C 0.388 176.646 176.117 0.235 0.000 1.008 321 I CA -1.155 60.307 61.300 0.270 0.000 1.104 321 I CB 1.963 40.091 38.000 0.212 0.000 1.264 321 I HN 0.284 nan 8.210 nan 0.000 0.438 322 A N 4.907 127.899 122.820 0.286 0.000 2.451 322 A HA 0.235 4.558 4.320 0.005 0.000 0.266 322 A C -0.009 177.659 177.584 0.139 0.000 1.119 322 A CA -0.210 51.933 52.037 0.177 0.000 0.786 322 A CB -0.191 18.935 19.000 0.210 0.000 1.061 322 A HN 0.792 nan 8.150 nan 0.000 0.503 323 D N 1.188 121.648 120.400 0.100 0.000 2.354 323 D HA 0.071 4.715 4.640 0.005 0.000 0.238 323 D C 0.083 176.420 176.300 0.061 0.000 1.250 323 D CA 0.182 54.230 54.000 0.080 0.000 0.911 323 D CB 0.476 41.312 40.800 0.061 0.000 1.163 323 D HN 0.587 nan 8.370 nan 0.000 0.456 324 D N 0.871 121.301 120.400 0.050 0.000 2.357 324 D HA -0.029 4.614 4.640 0.005 0.000 0.265 324 D C 0.620 176.934 176.300 0.023 0.000 1.334 324 D CA -0.055 53.968 54.000 0.037 0.000 0.984 324 D CB 0.077 40.896 40.800 0.032 0.000 1.077 324 D HN 0.141 nan 8.370 nan 0.000 0.514 325 I N 2.706 123.286 120.570 0.017 0.000 2.810 325 I HA -0.042 4.131 4.170 0.005 0.000 0.262 325 I C 2.067 178.182 176.117 -0.003 0.000 1.131 325 I CA 0.327 61.625 61.300 -0.002 0.000 1.453 325 I CB -0.829 37.159 38.000 -0.020 0.000 1.161 325 I HN 0.496 nan 8.210 nan 0.000 0.444 326 E N 1.333 121.536 120.200 0.005 0.000 2.160 326 E HA -0.183 4.170 4.350 0.005 0.000 0.195 326 E C 1.907 178.512 176.600 0.007 0.000 0.991 326 E CA 1.431 57.834 56.400 0.005 0.000 0.810 326 E CB -0.080 29.626 29.700 0.010 0.000 0.742 326 E HN 0.447 nan 8.360 nan 0.000 0.466 327 G N -0.213 108.594 108.800 0.011 0.000 3.233 327 G HA2 0.052 4.016 3.960 0.005 0.000 0.234 327 G HA3 0.052 4.016 3.960 0.005 0.000 0.234 327 G C 0.958 175.868 174.900 0.016 0.000 1.137 327 G CA -0.264 44.844 45.100 0.013 0.000 0.763 327 G HN 0.189 nan 8.290 nan 0.000 0.549 328 L N 0.316 121.546 121.223 0.012 0.000 2.590 328 L HA 0.405 4.748 4.340 0.005 0.000 0.227 328 L C 2.290 179.169 176.870 0.015 0.000 1.099 328 L CA 0.932 55.782 54.840 0.016 0.000 0.872 328 L CB 0.305 42.369 42.059 0.009 0.000 1.088 328 L HN 0.082 nan 8.230 nan 0.000 0.479 329 G N -1.093 107.712 108.800 0.007 0.000 2.920 329 G HA2 -0.074 3.889 3.960 0.005 0.000 0.208 329 G HA3 -0.074 3.889 3.960 0.005 0.000 0.208 329 G C 1.387 176.296 174.900 0.016 0.000 1.159 329 G CA 0.160 45.266 45.100 0.009 0.000 0.784 329 G HN 0.335 nan 8.290 nan 0.000 0.535 330 K N -0.343 120.068 120.400 0.018 0.000 2.214 330 K HA 0.303 4.626 4.320 0.005 0.000 0.201 330 K C 2.066 178.679 176.600 0.022 0.000 1.049 330 K CA -0.051 56.245 56.287 0.015 0.000 0.978 330 K CB 0.058 32.564 32.500 0.010 0.000 0.842 330 K HN 0.267 nan 8.250 nan 0.000 0.474 331 I N 1.338 121.934 120.570 0.043 0.000 2.315 331 I HA -0.189 3.984 4.170 0.005 0.000 0.248 331 I C 2.174 178.362 176.117 0.117 0.000 1.117 331 I CA 0.944 62.296 61.300 0.086 0.000 1.404 331 I CB -0.030 38.035 38.000 0.109 0.000 1.071 331 I HN 0.098 nan 8.210 nan 0.000 0.419 332 A N 0.386 123.255 122.820 0.082 0.000 1.940 332 A HA -0.272 4.051 4.320 0.005 0.000 0.219 332 A C 2.167 179.793 177.584 0.070 0.000 1.176 332 A CA 1.826 53.913 52.037 0.083 0.000 0.631 332 A CB -0.641 18.389 19.000 0.050 0.000 0.814 332 A HN 0.655 nan 8.150 nan 0.000 0.446 333 Q N -0.797 119.026 119.800 0.038 0.000 2.230 333 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 333 Q C 2.076 178.066 176.000 -0.018 0.000 0.963 333 Q CA 1.346 57.158 55.803 0.015 0.000 0.866 333 Q CB -0.117 28.624 28.738 0.005 0.000 0.931 333 Q HN 0.753 nan 8.270 nan 0.000 0.452 334 K N 0.457 120.829 120.400 -0.047 0.000 2.001 334 K HA -0.136 4.187 4.320 0.005 0.000 0.208 334 K C 0.567 176.992 176.600 -0.292 0.000 1.048 334 K CA 1.168 57.330 56.287 -0.209 0.000 0.932 334 K CB 0.090 32.405 32.500 -0.307 0.000 0.715 334 K HN 0.180 nan 8.250 nan 0.000 0.437 335 Y N 1.606 121.915 120.300 0.015 0.000 2.683 335 Y HA 0.112 4.665 4.550 0.005 0.000 0.297 335 Y C -0.187 175.729 175.900 0.027 0.000 1.147 335 Y CA -0.240 57.872 58.100 0.020 0.000 1.274 335 Y CB 0.213 38.685 38.460 0.021 0.000 1.143 335 Y HN 0.175 nan 8.280 nan 0.000 0.527 336 K N -1.382 119.084 120.400 0.109 0.000 2.948 336 K HA -0.273 4.050 4.320 0.005 0.000 0.253 336 K C -1.045 175.614 176.600 0.099 0.000 0.970 336 K CA 1.076 57.414 56.287 0.086 0.000 0.716 336 K CB -2.696 29.848 32.500 0.073 0.000 1.249 336 K HN 0.490 nan 8.250 nan 0.000 0.483 337 L N -0.020 121.271 121.223 0.112 0.000 2.357 337 L HA 0.474 4.817 4.340 0.005 0.000 0.273 337 L C -1.873 175.025 176.870 0.047 0.000 1.080 337 L CA -2.697 52.194 54.840 0.086 0.000 0.803 337 L CB 0.954 43.068 42.059 0.092 0.000 1.174 337 L HN -0.075 nan 8.230 nan 0.000 0.443 338 P HA 0.065 nan 4.420 nan 0.000 0.271 338 P C -1.074 176.244 177.300 0.030 0.000 1.216 338 P CA -0.158 62.940 63.100 -0.003 0.000 0.771 338 P CB 0.572 32.247 31.700 -0.042 0.000 0.864 339 L N 4.803 126.045 121.223 0.032 0.000 2.298 339 L HA 0.415 4.758 4.340 0.005 0.000 0.284 339 L C -0.981 175.908 176.870 0.031 0.000 1.013 339 L CA -0.574 54.282 54.840 0.027 0.000 0.824 339 L CB 0.646 42.705 42.059 0.002 0.000 1.221 339 L HN 0.517 nan 8.230 nan 0.000 0.418 340 H N 3.566 122.611 119.070 -0.043 0.000 2.466 340 H HA 0.567 5.127 4.556 0.005 0.000 0.338 340 H C -1.260 174.038 175.328 -0.050 0.000 1.091 340 H CA -0.466 55.554 56.048 -0.047 0.000 1.207 340 H CB 1.772 31.551 29.762 0.027 0.000 1.466 340 H HN 0.364 nan 8.280 nan 0.000 0.493 341 V N 5.153 124.722 119.914 -0.575 0.000 2.347 341 V HA 0.064 4.187 4.120 0.005 0.000 0.280 341 V C 0.033 175.905 176.094 -0.370 0.000 1.021 341 V CA -0.792 61.294 62.300 -0.357 0.000 0.847 341 V CB 1.141 32.776 31.823 -0.313 0.000 0.990 341 V HN 0.838 nan 8.190 nan 0.000 0.444 342 D N 3.374 123.764 120.400 -0.016 0.000 2.608 342 D HA 0.080 4.724 4.640 0.005 0.000 0.224 342 D C 0.925 177.250 176.300 0.042 0.000 1.123 342 D CA 0.188 54.278 54.000 0.148 0.000 1.030 342 D CB 0.386 41.457 40.800 0.451 0.000 1.093 342 D HN 0.459 nan 8.370 nan 0.000 0.497 343 S N 0.788 116.451 115.700 -0.061 0.000 2.743 343 S HA -0.008 4.465 4.470 0.005 0.000 0.230 343 S C 1.879 176.468 174.600 -0.019 0.000 0.950 343 S CA -0.510 57.674 58.200 -0.028 0.000 0.976 343 S CB -0.227 62.991 63.200 0.031 0.000 0.779 343 S HN 0.611 nan 8.310 nan 0.000 0.487 344 C N 0.689 119.977 119.300 -0.019 0.000 2.403 344 C HA -0.085 4.379 4.460 0.005 0.000 0.277 344 C C 2.385 177.388 174.990 0.021 0.000 1.248 344 C CA 0.707 59.700 59.018 -0.042 0.000 1.762 344 C CB -0.994 26.700 27.740 -0.077 0.000 2.014 344 C HN 0.594 nan 8.230 nan 0.000 0.486 345 L N 0.889 122.174 121.223 0.103 0.000 2.202 345 L HA 0.226 4.569 4.340 0.005 0.000 0.205 345 L C 2.413 179.400 176.870 0.195 0.000 1.083 345 L CA 2.126 57.084 54.840 0.196 0.000 0.790 345 L CB -1.159 41.055 42.059 0.258 0.000 0.942 345 L HN 0.290 nan 8.230 nan 0.000 0.452 346 G N -0.991 107.835 108.800 0.044 0.000 2.404 346 G HA2 -0.167 3.797 3.960 0.005 0.000 0.215 346 G HA3 -0.167 3.797 3.960 0.005 0.000 0.215 346 G C 1.195 176.078 174.900 -0.029 0.000 1.174 346 G CA 1.625 46.674 45.100 -0.085 0.000 0.780 346 G HN 0.628 nan 8.290 nan 0.000 0.537 347 S N 0.579 116.301 115.700 0.036 0.000 4.155 347 S HA -0.388 4.085 4.470 0.005 0.000 0.538 347 S C 1.218 175.738 174.600 -0.133 0.000 1.583 347 S CA 2.055 60.270 58.200 0.025 0.000 3.950 347 S CB -1.501 61.795 63.200 0.161 0.000 1.452 347 S HN 0.480 nan 8.310 nan 0.000 0.461 348 F N 1.802 121.685 119.950 -0.113 0.000 2.701 348 F HA 0.463 4.994 4.527 0.006 0.000 0.295 348 F C 1.582 177.300 175.800 -0.138 0.000 1.165 348 F CA -0.339 57.544 58.000 -0.194 0.000 1.399 348 F CB 0.138 38.810 39.000 -0.547 0.000 0.996 348 F HN 0.204 nan 8.300 nan 0.000 0.513 349 I N -1.561 118.983 120.570 -0.043 0.000 3.345 349 I HA -0.033 4.141 4.170 0.005 0.000 0.258 349 I C 2.241 178.335 176.117 -0.039 0.000 1.134 349 I CA 0.630 61.876 61.300 -0.091 0.000 1.457 349 I CB -0.858 36.948 38.000 -0.323 0.000 1.425 349 I HN -0.131 nan 8.210 nan 0.000 0.461 350 V N 2.112 121.936 119.914 -0.150 0.000 2.282 350 V HA -0.277 3.846 4.120 0.005 0.000 0.249 350 V C 2.759 178.758 176.094 -0.158 0.000 1.057 350 V CA 2.467 64.670 62.300 -0.163 0.000 1.032 350 V CB -1.147 30.496 31.823 -0.299 0.000 0.645 350 V HN 0.550 nan 8.190 nan 0.000 0.447 351 S N -0.115 115.415 115.700 -0.284 0.000 2.382 351 S HA -0.159 4.314 4.470 0.005 0.000 0.228 351 S C 1.672 176.105 174.600 -0.278 0.000 1.027 351 S CA 1.590 59.537 58.200 -0.422 0.000 0.991 351 S CB -0.680 62.111 63.200 -0.681 0.000 0.823 351 S HN 0.491 nan 8.310 nan 0.000 0.469 352 F N 1.153 121.021 119.950 -0.137 0.000 2.765 352 F HA 0.420 4.951 4.527 0.006 0.000 0.302 352 F C 2.064 177.879 175.800 0.025 0.000 1.111 352 F CA -0.248 57.739 58.000 -0.020 0.000 1.359 352 F CB -0.296 38.739 39.000 0.058 0.000 1.097 352 F HN 0.082 nan 8.300 nan 0.000 0.577 353 M N -0.144 119.527 119.600 0.117 0.000 2.202 353 M HA -0.193 4.290 4.480 0.005 0.000 0.262 353 M C 1.803 178.203 176.300 0.167 0.000 1.063 353 M CA 1.686 57.040 55.300 0.089 0.000 1.097 353 M CB -0.917 31.705 32.600 0.037 0.000 1.382 353 M HN 0.270 nan 8.290 nan 0.000 0.413 354 E N -0.274 119.973 120.200 0.078 0.000 2.122 354 E HA -0.130 4.223 4.350 0.005 0.000 0.190 354 E C 1.738 178.378 176.600 0.067 0.000 0.977 354 E CA 0.755 57.191 56.400 0.059 0.000 0.820 354 E CB 0.030 29.720 29.700 -0.017 0.000 0.770 354 E HN 0.342 nan 8.360 nan 0.000 0.462 355 K N 0.619 121.053 120.400 0.057 0.000 2.418 355 K HA 0.095 4.418 4.320 0.005 0.000 0.195 355 K C 1.560 178.258 176.600 0.163 0.000 1.035 355 K CA 0.685 57.019 56.287 0.079 0.000 1.003 355 K CB 0.212 32.735 32.500 0.039 0.000 0.793 355 K HN 0.048 nan 8.250 nan 0.000 0.494 356 A N 0.267 123.231 122.820 0.239 0.000 2.123 356 A HA 0.291 4.614 4.320 0.005 0.000 0.214 356 A C 1.305 178.968 177.584 0.131 0.000 1.152 356 A CA 0.810 53.013 52.037 0.276 0.000 0.728 356 A CB -0.294 18.985 19.000 0.466 0.000 0.814 356 A HN 0.313 nan 8.150 nan 0.000 0.464 357 G N -2.215 106.643 108.800 0.096 0.000 2.173 357 G HA2 -0.188 3.775 3.960 0.005 0.000 0.174 357 G HA3 -0.188 3.775 3.960 0.005 0.000 0.174 357 G C -0.358 174.430 174.900 -0.187 0.000 1.025 357 G CA -0.142 44.922 45.100 -0.060 0.000 0.706 357 G HN 0.366 nan 8.290 nan 0.000 0.499 358 Y N 0.269 120.575 120.300 0.010 0.000 2.360 358 Y HA 0.701 5.254 4.550 0.005 0.000 0.337 358 Y C 0.725 176.619 175.900 -0.010 0.000 1.039 358 Y CA -0.737 57.361 58.100 -0.004 0.000 1.109 358 Y CB 1.423 39.878 38.460 -0.009 0.000 1.201 358 Y HN -0.072 nan 8.280 nan 0.000 0.458 359 K N 1.060 121.529 120.400 0.114 0.000 2.245 359 K HA 0.247 4.570 4.320 0.005 0.000 0.234 359 K C -0.234 176.399 176.600 0.054 0.000 1.021 359 K CA -1.053 55.270 56.287 0.060 0.000 0.898 359 K CB 0.979 33.493 32.500 0.023 0.000 1.163 359 K HN 0.710 nan 8.250 nan 0.000 0.459 360 N N 0.837 119.555 118.700 0.030 0.000 2.681 360 N HA -0.200 4.544 4.740 0.005 0.000 0.259 360 N C -1.701 173.817 175.510 0.013 0.000 1.066 360 N CA 0.432 53.493 53.050 0.018 0.000 0.717 360 N CB -1.349 37.145 38.487 0.013 0.000 0.885 360 N HN 0.460 nan 8.380 nan 0.000 0.547 361 L N 1.264 122.499 121.223 0.020 0.000 2.376 361 L HA 0.587 4.930 4.340 0.005 0.000 0.275 361 L C -1.482 175.404 176.870 0.026 0.000 0.987 361 L CA -1.701 53.152 54.840 0.021 0.000 0.828 361 L CB 1.572 43.651 42.059 0.034 0.000 1.249 361 L HN 0.094 nan 8.230 nan 0.000 0.409 362 P HA 0.209 nan 4.420 nan 0.000 0.274 362 P C -0.870 176.445 177.300 0.024 0.000 1.264 362 P CA -0.387 62.733 63.100 0.032 0.000 0.795 362 P CB 0.518 32.246 31.700 0.047 0.000 1.064 363 L N 0.707 121.936 121.223 0.010 0.000 2.289 363 L HA 0.257 4.601 4.340 0.005 0.000 0.285 363 L C 0.319 177.177 176.870 -0.019 0.000 1.049 363 L CA -0.477 54.359 54.840 -0.008 0.000 0.804 363 L CB 0.664 42.718 42.059 -0.008 0.000 1.195 363 L HN 0.185 nan 8.230 nan 0.000 0.428 364 L N 2.612 123.810 121.223 -0.042 0.000 3.289 364 L HA 0.306 4.649 4.340 0.005 0.000 0.291 364 L C -0.401 176.421 176.870 -0.081 0.000 1.279 364 L CA 0.119 54.924 54.840 -0.059 0.000 1.025 364 L CB -0.950 41.073 42.059 -0.060 0.000 1.413 364 L HN 0.686 nan 8.230 nan 0.000 0.593 365 D N -2.687 117.655 120.400 -0.096 0.000 3.236 365 D HA 0.164 4.807 4.640 0.005 0.000 0.325 365 D C 0.707 176.896 176.300 -0.185 0.000 1.352 365 D CA -0.491 53.414 54.000 -0.157 0.000 0.979 365 D CB 0.001 40.822 40.800 0.036 0.000 1.410 365 D HN -0.226 nan 8.370 nan 0.000 0.588 366 F N 0.785 120.759 119.950 0.039 0.000 2.502 366 F HA 0.062 4.592 4.527 0.005 0.000 0.298 366 F C 2.392 178.196 175.800 0.007 0.000 1.111 366 F CA 0.504 58.512 58.000 0.014 0.000 1.445 366 F CB -0.278 38.731 39.000 0.015 0.000 1.081 366 F HN 0.181 nan 8.300 nan 0.000 0.558 367 R N 0.388 120.976 120.500 0.146 0.000 2.200 367 R HA -0.074 4.269 4.340 0.005 0.000 0.234 367 R C 0.321 176.654 176.300 0.055 0.000 1.127 367 R CA 0.687 56.836 56.100 0.081 0.000 0.989 367 R CB -1.517 28.808 30.300 0.041 0.000 0.869 367 R HN 0.158 nan 8.270 nan 0.000 0.459 368 V N 3.880 123.817 119.914 0.038 0.000 2.387 368 V HA 0.100 4.223 4.120 0.005 0.000 0.260 368 V C -1.513 174.608 176.094 0.044 0.000 1.054 368 V CA -1.293 61.020 62.300 0.021 0.000 0.967 368 V CB 1.237 33.051 31.823 -0.014 0.000 1.036 368 V HN -0.001 nan 8.190 nan 0.000 0.481 369 P HA -0.114 nan 4.420 nan 0.000 0.220 369 P C 1.561 178.894 177.300 0.055 0.000 1.144 369 P CA 1.316 64.451 63.100 0.057 0.000 0.800 369 P CB 0.258 31.981 31.700 0.038 0.000 0.772 370 G N -1.093 107.729 108.800 0.035 0.000 2.813 370 G HA2 0.001 3.964 3.960 0.005 0.000 0.209 370 G HA3 0.001 3.964 3.960 0.005 0.000 0.209 370 G C 0.324 175.238 174.900 0.023 0.000 1.150 370 G CA -0.019 45.099 45.100 0.029 0.000 0.785 370 G HN 0.165 nan 8.290 nan 0.000 0.535 371 V N 1.455 121.378 119.914 0.015 0.000 2.470 371 V HA 0.180 4.303 4.120 0.005 0.000 0.276 371 V C 1.309 177.437 176.094 0.057 0.000 1.040 371 V CA 0.302 62.576 62.300 -0.043 0.000 1.008 371 V CB 1.082 32.784 31.823 -0.202 0.000 0.990 371 V HN 0.229 nan 8.190 nan 0.000 0.477 372 T N 3.211 117.787 114.554 0.038 0.000 2.967 372 T HA 0.073 4.426 4.350 0.005 0.000 0.238 372 T C 0.782 175.596 174.700 0.189 0.000 1.024 372 T CA 0.842 63.018 62.100 0.126 0.000 1.234 372 T CB 0.193 69.105 68.868 0.073 0.000 0.931 372 T HN 0.751 nan 8.240 nan 0.000 0.417 373 S N 0.255 115.971 115.700 0.027 0.000 2.621 373 S HA 0.778 5.251 4.470 0.005 0.000 0.302 373 S C -0.934 173.425 174.600 -0.401 0.000 1.093 373 S CA -0.911 57.219 58.200 -0.118 0.000 1.017 373 S CB 1.438 64.572 63.200 -0.110 0.000 1.077 373 S HN 0.355 nan 8.310 nan 0.000 0.517 374 I N 1.437 121.720 120.570 -0.479 0.000 2.586 374 I HA 0.275 4.448 4.170 0.005 0.000 0.288 374 I C -0.428 175.366 176.117 -0.540 0.000 1.147 374 I CA -0.428 60.469 61.300 -0.671 0.000 1.047 374 I CB 2.347 39.887 38.000 -0.766 0.000 1.244 374 I HN 0.592 nan 8.210 nan 0.000 0.429 375 S N 3.564 118.978 115.700 -0.476 0.000 2.652 375 S HA 0.557 5.031 4.470 0.005 0.000 0.270 375 S C -0.635 173.777 174.600 -0.313 0.000 1.243 375 S CA -0.455 57.595 58.200 -0.250 0.000 0.999 375 S CB 1.706 64.888 63.200 -0.031 0.000 0.973 375 S HN 0.748 nan 8.310 nan 0.000 0.544 376 C N 2.414 121.564 119.300 -0.249 0.000 3.097 376 C HA 0.309 4.772 4.460 0.005 0.000 0.422 376 C C -2.121 172.761 174.990 -0.180 0.000 0.999 376 C CA -0.907 57.980 59.018 -0.219 0.000 1.235 376 C CB -0.031 27.505 27.740 -0.341 0.000 1.615 376 C HN 0.835 nan 8.230 nan 0.000 0.553 377 D N 4.212 124.501 120.400 -0.186 0.000 2.380 377 D HA 0.263 4.906 4.640 0.005 0.000 0.230 377 D C 1.487 177.635 176.300 -0.254 0.000 1.154 377 D CA 0.272 54.050 54.000 -0.370 0.000 0.859 377 D CB 1.937 42.430 40.800 -0.512 0.000 1.045 377 D HN 0.789 nan 8.370 nan 0.000 0.495 378 T N -0.984 113.467 114.554 -0.173 0.000 3.023 378 T HA -0.110 4.243 4.350 0.005 0.000 0.266 378 T C 1.117 175.730 174.700 -0.145 0.000 1.093 378 T CA 0.567 62.680 62.100 0.022 0.000 1.129 378 T CB -0.317 68.608 68.868 0.095 0.000 0.899 378 T HN 0.574 nan 8.240 nan 0.000 0.491 382 G N -0.623 107.671 108.800 -0.843 0.000 2.744 382 G HA2 0.042 4.005 3.960 0.005 0.000 0.211 382 G HA3 0.042 4.005 3.960 0.005 0.000 0.211 382 G C 0.627 175.157 174.900 -0.617 0.000 1.146 382 G CA 0.588 44.872 45.100 -1.360 0.000 0.787 382 G HN 0.443 nan 8.290 nan 0.000 0.534 383 F N -1.082 118.793 119.950 -0.126 0.000 2.953 383 F HA -0.247 4.284 4.527 0.006 0.000 0.292 383 F C 1.583 177.337 175.800 -0.077 0.000 0.747 383 F CA -0.310 57.663 58.000 -0.045 0.000 1.222 383 F CB -1.840 37.135 39.000 -0.041 0.000 1.457 383 F HN 0.354 nan 8.300 nan 0.000 0.383 384 A N -0.072 122.761 122.820 0.022 0.000 2.346 384 A HA 0.544 4.868 4.320 0.005 0.000 0.252 384 A C -1.961 175.668 177.584 0.075 0.000 1.089 384 A CA -1.099 50.961 52.037 0.038 0.000 0.797 384 A CB -0.053 18.958 19.000 0.019 0.000 1.047 384 A HN -0.036 nan 8.150 nan 0.000 0.494 385 P HA 0.072 nan 4.420 nan 0.000 0.262 385 P C -0.369 176.968 177.300 0.062 0.000 1.182 385 P CA 0.098 63.230 63.100 0.054 0.000 0.761 385 P CB 0.239 31.977 31.700 0.063 0.000 0.795 386 K N 2.845 123.250 120.400 0.008 0.000 2.561 386 K HA 0.257 4.580 4.320 0.005 0.000 0.280 386 K C 1.131 177.683 176.600 -0.081 0.000 0.975 386 K CA 1.729 57.971 56.287 -0.076 0.000 1.024 386 K CB -0.661 31.750 32.500 -0.147 0.000 0.883 386 K HN 0.748 nan 8.250 nan 0.000 0.496 387 G N 1.901 110.580 108.800 -0.202 0.000 2.325 387 G HA2 -0.158 3.805 3.960 0.005 0.000 0.248 387 G HA3 -0.158 3.805 3.960 0.005 0.000 0.248 387 G C -0.726 174.281 174.900 0.179 0.000 1.108 387 G CA 0.127 45.210 45.100 -0.028 0.000 0.881 387 G HN 1.019 nan 8.290 nan 0.000 0.494 388 S N -1.484 114.498 115.700 0.469 0.000 2.652 388 S HA 0.859 5.332 4.470 0.005 0.000 0.273 388 S C -0.369 174.264 174.600 0.056 0.000 1.172 388 S CA 0.445 58.777 58.200 0.219 0.000 1.009 388 S CB 1.873 65.154 63.200 0.136 0.000 1.094 388 S HN 1.955 nan 8.310 nan 0.000 0.471 389 S N 1.448 117.142 115.700 -0.010 0.000 2.732 389 S HA 0.945 5.418 4.470 0.005 0.000 0.293 389 S C -1.067 173.499 174.600 -0.058 0.000 1.159 389 S CA -0.949 57.176 58.200 -0.126 0.000 0.847 389 S CB 1.416 64.507 63.200 -0.182 0.000 1.169 389 S HN 1.150 nan 8.310 nan 0.000 0.501 390 V N 1.058 120.917 119.914 -0.091 0.000 2.760 390 V HA 0.620 4.743 4.120 0.005 0.000 0.309 390 V C -1.287 174.730 176.094 -0.128 0.000 1.077 390 V CA -0.582 61.671 62.300 -0.080 0.000 0.910 390 V CB 1.599 33.378 31.823 -0.073 0.000 1.008 390 V HN 0.927 nan 8.190 nan 0.000 0.424 391 I N 4.986 125.497 120.570 -0.099 0.000 2.404 391 I HA 0.687 4.860 4.170 0.005 0.000 0.293 391 I C -0.348 175.653 176.117 -0.192 0.000 0.992 391 I CA -0.245 60.960 61.300 -0.158 0.000 1.149 391 I CB 1.386 39.317 38.000 -0.114 0.000 1.315 391 I HN 0.663 nan 8.210 nan 0.000 0.446 392 M N 6.522 125.944 119.600 -0.296 0.000 2.664 392 M HA 0.503 4.987 4.480 0.005 0.000 0.314 392 M C -1.474 174.645 176.300 -0.301 0.000 1.200 392 M CA -0.518 54.677 55.300 -0.176 0.000 0.916 392 M CB 2.089 34.665 32.600 -0.041 0.000 1.717 392 M HN 0.456 nan 8.290 nan 0.000 0.470 393 Y N -1.160 119.165 120.300 0.041 0.000 2.665 393 Y HA 0.467 5.020 4.550 0.005 0.000 0.336 393 Y C 0.682 176.475 175.900 -0.178 0.000 1.085 393 Y CA -0.878 57.242 58.100 0.034 0.000 1.096 393 Y CB 1.563 40.014 38.460 -0.015 0.000 1.301 393 Y HN 0.586 nan 8.280 nan 0.000 0.493 394 R N 0.474 121.031 120.500 0.095 0.000 2.223 394 R HA 0.129 4.472 4.340 0.005 0.000 0.198 394 R C -0.869 175.397 176.300 -0.058 0.000 0.984 394 R CA 0.622 56.659 56.100 -0.105 0.000 1.018 394 R CB 0.139 30.470 30.300 0.050 0.000 0.945 394 R HN 0.865 nan 8.270 nan 0.000 0.479 395 N N -2.713 115.994 118.700 0.012 0.000 2.823 395 N HA 0.078 4.821 4.740 0.005 0.000 0.251 395 N C -0.492 174.998 175.510 -0.032 0.000 1.392 395 N CA -0.710 52.333 53.050 -0.012 0.000 0.864 395 N CB 1.139 39.623 38.487 -0.005 0.000 1.481 395 N HN -0.289 nan 8.380 nan 0.000 0.508 396 S N -0.548 115.131 115.700 -0.034 0.000 2.402 396 S HA -0.143 4.330 4.470 0.005 0.000 0.229 396 S C 0.727 175.274 174.600 -0.089 0.000 1.021 396 S CA 1.461 59.630 58.200 -0.050 0.000 0.974 396 S CB -0.579 62.615 63.200 -0.009 0.000 0.800 396 S HN 0.845 nan 8.310 nan 0.000 0.484 397 D N 1.426 121.798 120.400 -0.047 0.000 2.351 397 D HA -0.077 4.567 4.640 0.005 0.000 0.216 397 D C 1.495 177.786 176.300 -0.015 0.000 0.968 397 D CA 0.547 54.534 54.000 -0.022 0.000 0.899 397 D CB -0.422 40.422 40.800 0.074 0.000 0.907 397 D HN 0.342 nan 8.370 nan 0.000 0.514 398 L N -0.205 120.937 121.223 -0.136 0.000 2.062 398 L HA 0.017 4.360 4.340 0.005 0.000 0.202 398 L C 2.598 179.126 176.870 -0.570 0.000 1.079 398 L CA 0.966 55.660 54.840 -0.243 0.000 0.755 398 L CB -0.210 41.663 42.059 -0.311 0.000 0.913 398 L HN -0.025 nan 8.230 nan 0.000 0.445 399 R N -0.283 119.547 120.500 -1.117 0.000 2.211 399 R HA -0.218 4.126 4.340 0.005 0.000 0.240 399 R C 2.067 177.871 176.300 -0.826 0.000 1.144 399 R CA 1.218 56.654 56.100 -1.107 0.000 0.992 399 R CB -0.808 29.002 30.300 -0.816 0.000 0.869 399 R HN 0.285 nan 8.270 nan 0.000 0.462 400 M N 1.297 120.642 119.600 -0.425 0.000 2.143 400 M HA -0.193 4.291 4.480 0.005 0.000 0.258 400 M C 1.027 177.150 176.300 -0.295 0.000 1.071 400 M CA 1.965 57.149 55.300 -0.193 0.000 1.088 400 M CB -0.552 31.870 32.600 -0.296 0.000 1.360 400 M HN 0.391 nan 8.290 nan 0.000 0.404 401 H N -0.529 118.440 119.070 -0.167 0.000 2.548 401 H HA 0.034 4.593 4.556 0.005 0.000 0.265 401 H C 1.815 177.075 175.328 -0.114 0.000 0.969 401 H CA 1.266 57.261 56.048 -0.087 0.000 1.155 401 H CB -0.083 29.667 29.762 -0.019 0.000 1.394 401 H HN 0.699 nan 8.280 nan 0.000 0.570 402 Q N -0.100 119.592 119.800 -0.181 0.000 2.402 402 Q HA -0.009 4.334 4.340 0.005 0.000 0.206 402 Q C -0.105 175.841 176.000 -0.091 0.000 0.919 402 Q CA 0.053 55.766 55.803 -0.151 0.000 0.923 402 Q CB 0.100 28.722 28.738 -0.194 0.000 1.048 402 Q HN 0.165 nan 8.270 nan 0.000 0.515 403 Y N 0.499 120.822 120.300 0.038 0.000 2.296 403 Y HA 0.225 4.778 4.550 0.005 0.000 0.343 403 Y C -0.485 175.492 175.900 0.128 0.000 1.292 403 Y CA -0.862 57.273 58.100 0.059 0.000 1.490 403 Y CB 0.201 38.658 38.460 -0.006 0.000 1.359 403 Y HN 0.093 nan 8.280 nan 0.000 0.599 404 Y N 0.242 120.669 120.300 0.211 0.000 2.376 404 Y HA 0.662 5.215 4.550 0.005 0.000 0.340 404 Y C -1.534 174.430 175.900 0.106 0.000 0.965 404 Y CA -1.187 56.990 58.100 0.129 0.000 1.078 404 Y CB 1.158 39.678 38.460 0.100 0.000 1.193 404 Y HN 0.321 nan 8.280 nan 0.000 0.452 405 V N 5.989 125.502 119.914 -0.669 0.000 2.531 405 V HA 0.396 4.519 4.120 0.005 0.000 0.301 405 V C -1.118 174.585 176.094 -0.652 0.000 1.034 405 V CA -0.842 61.167 62.300 -0.485 0.000 0.865 405 V CB 1.708 33.398 31.823 -0.221 0.000 0.995 405 V HN 0.759 nan 8.190 nan 0.000 0.424 406 N N 5.678 124.168 118.700 -0.350 0.000 2.710 406 N HA 0.408 5.152 4.740 0.005 0.000 0.244 406 N C -2.367 173.191 175.510 0.079 0.000 1.321 406 N CA -1.391 51.580 53.050 -0.132 0.000 0.758 406 N CB 2.346 40.815 38.487 -0.030 0.000 1.284 406 N HN 0.182 nan 8.380 nan 0.000 0.530 407 P HA 0.075 nan 4.420 nan 0.000 0.222 407 P C 0.981 178.350 177.300 0.115 0.000 1.153 407 P CA 0.624 63.772 63.100 0.079 0.000 0.798 407 P CB 0.324 32.040 31.700 0.026 0.000 0.796 408 A N -1.430 121.457 122.820 0.112 0.000 2.067 408 A HA -0.121 4.202 4.320 0.005 0.000 0.219 408 A C 0.817 178.508 177.584 0.178 0.000 1.158 408 A CA 0.059 52.164 52.037 0.112 0.000 0.661 408 A CB -1.520 17.535 19.000 0.091 0.000 0.801 408 A HN 0.233 nan 8.150 nan 0.000 0.452 409 W N 1.986 123.312 121.300 0.043 0.000 2.257 409 W HA 0.157 4.820 4.660 0.005 0.000 0.337 409 W C 1.617 178.165 176.519 0.048 0.000 1.321 409 W CA 0.908 58.287 57.345 0.056 0.000 1.267 409 W CB 0.575 30.090 29.460 0.093 0.000 1.187 409 W HN 0.247 nan 8.180 nan 0.000 0.565 410 T N 1.129 115.381 114.554 -0.505 0.000 2.904 410 T HA -0.042 4.311 4.350 0.005 0.000 0.267 410 T C 1.787 176.034 174.700 -0.755 0.000 1.059 410 T CA 1.122 62.928 62.100 -0.489 0.000 1.137 410 T CB -0.670 67.993 68.868 -0.341 0.000 0.879 410 T HN 0.616 nan 8.240 nan 0.000 0.467 411 G N 0.477 108.269 108.800 -1.681 0.000 2.708 411 G HA2 0.424 4.387 3.960 0.005 0.000 0.210 411 G HA3 0.424 4.387 3.960 0.005 0.000 0.210 411 G C 0.862 175.318 174.900 -0.739 0.000 1.141 411 G CA 0.373 44.549 45.100 -1.539 0.000 0.788 411 G HN 1.067 nan 8.290 nan 0.000 0.531 412 G N -0.409 108.149 108.800 -0.403 0.000 2.152 412 G HA2 0.224 4.187 3.960 0.005 0.000 0.058 412 G HA3 0.224 4.187 3.960 0.005 0.000 0.058 412 G C -0.749 174.258 174.900 0.178 0.000 0.966 412 G CA -0.247 44.852 45.100 -0.001 0.000 1.149 412 G HN 1.150 nan 8.290 nan 0.000 0.402 413 L N -2.710 118.701 121.223 0.314 0.000 2.588 413 L HA 0.663 5.007 4.340 0.005 0.000 0.256 413 L C -0.555 176.477 176.870 0.270 0.000 1.083 413 L CA -1.088 53.921 54.840 0.281 0.000 0.909 413 L CB 0.450 42.583 42.059 0.123 0.000 1.121 413 L HN 0.493 nan 8.230 nan 0.000 0.470 414 Y N 1.812 122.259 120.300 0.244 0.000 2.459 414 Y HA 0.509 5.062 4.550 0.005 0.000 0.349 414 Y C 1.193 177.128 175.900 0.058 0.000 1.266 414 Y CA 1.578 59.750 58.100 0.121 0.000 1.483 414 Y CB 1.551 40.029 38.460 0.030 0.000 1.362 414 Y HN 0.712 nan 8.280 nan 0.000 0.628 415 G N 1.897 110.707 108.800 0.017 0.000 4.193 415 G HA2 0.157 4.120 3.960 0.005 0.000 0.265 415 G HA3 0.157 4.120 3.960 0.005 0.000 0.265 415 G C -1.416 173.502 174.900 0.030 0.000 3.257 415 G CA -0.512 44.605 45.100 0.028 0.000 0.596 415 G HN 0.626 nan 8.290 nan 0.000 0.281 416 S N 1.536 117.395 115.700 0.266 0.000 2.455 416 S HA 0.427 4.900 4.470 0.005 0.000 0.278 416 S C -0.595 174.147 174.600 0.237 0.000 1.216 416 S CA -1.114 57.219 58.200 0.221 0.000 1.055 416 S CB 1.265 64.654 63.200 0.314 0.000 0.939 416 S HN 0.215 nan 8.310 nan 0.000 0.494 417 P HA -0.014 nan 4.420 nan 0.000 0.220 417 P C 0.842 178.334 177.300 0.321 0.000 1.148 417 P CA 0.959 64.282 63.100 0.373 0.000 0.803 417 P CB 0.046 31.877 31.700 0.218 0.000 0.782 418 T N -3.711 110.958 114.554 0.190 0.000 2.628 418 T HA 0.354 4.707 4.350 0.005 0.000 0.223 418 T C 0.873 175.639 174.700 0.109 0.000 0.959 418 T CA -0.498 61.678 62.100 0.126 0.000 1.113 418 T CB 0.005 68.923 68.868 0.085 0.000 2.140 418 T HN -0.164 nan 8.240 nan 0.000 0.516 419 L N 0.290 121.547 121.223 0.057 0.000 2.858 419 L HA 0.607 4.951 4.340 0.005 0.000 0.251 419 L C 0.819 177.675 176.870 -0.023 0.000 1.149 419 L CA -0.446 54.398 54.840 0.006 0.000 0.955 419 L CB 0.202 42.251 42.059 -0.017 0.000 1.289 419 L HN 0.679 nan 8.230 nan 0.000 0.542 420 A N -0.197 122.633 122.820 0.017 0.000 2.320 420 A HA 0.737 5.060 4.320 0.005 0.000 0.334 420 A C 0.694 178.316 177.584 0.063 0.000 1.147 420 A CA 0.125 52.170 52.037 0.013 0.000 0.820 420 A CB 1.181 20.189 19.000 0.014 0.000 1.218 420 A HN 0.142 nan 8.150 nan 0.000 0.482 421 G N 0.144 108.982 108.800 0.063 0.000 2.620 421 G HA2 0.303 4.266 3.960 0.005 0.000 0.200 421 G HA3 0.303 4.266 3.960 0.005 0.000 0.200 421 G C 0.563 175.514 174.900 0.086 0.000 1.710 421 G CA 0.560 45.752 45.100 0.153 0.000 0.919 421 G HN 0.774 nan 8.290 nan 0.000 0.455 422 S N 0.599 116.344 115.700 0.075 0.000 2.562 422 S HA 0.452 4.925 4.470 0.005 0.000 0.281 422 S C 0.006 174.625 174.600 0.032 0.000 1.333 422 S CA 0.079 58.313 58.200 0.057 0.000 1.052 422 S CB 0.731 63.979 63.200 0.080 0.000 0.884 422 S HN 0.363 nan 8.310 nan 0.000 0.506 423 R N 1.895 122.405 120.500 0.016 0.000 2.686 423 R HA 0.362 4.705 4.340 0.005 0.000 0.283 423 R C -3.075 173.214 176.300 -0.020 0.000 0.978 423 R CA -2.323 53.779 56.100 0.004 0.000 0.897 423 R CB 1.362 31.665 30.300 0.004 0.000 1.192 423 R HN 0.291 nan 8.270 nan 0.000 0.457 424 P HA 0.038 nan 4.420 nan 0.000 0.266 424 P C 0.700 177.969 177.300 -0.051 0.000 1.419 424 P CA 0.192 63.276 63.100 -0.026 0.000 1.112 424 P CB 0.515 32.226 31.700 0.019 0.000 1.438 425 G N 3.571 112.298 108.800 -0.121 0.000 2.440 425 G HA2 -0.315 3.648 3.960 0.005 0.000 0.218 425 G HA3 -0.315 3.648 3.960 0.005 0.000 0.218 425 G C 1.534 176.369 174.900 -0.108 0.000 1.154 425 G CA 0.788 45.801 45.100 -0.144 0.000 0.767 425 G HN 0.451 nan 8.290 nan 0.000 0.552 426 A N 1.070 123.826 122.820 -0.108 0.000 1.917 426 A HA -0.106 4.218 4.320 0.005 0.000 0.219 426 A C 2.361 179.970 177.584 0.043 0.000 1.182 426 A CA 1.669 53.672 52.037 -0.056 0.000 0.633 426 A CB -0.360 18.512 19.000 -0.213 0.000 0.819 426 A HN 0.296 nan 8.150 nan 0.000 0.448 427 I N 0.375 120.985 120.570 0.066 0.000 2.163 427 I HA -0.238 3.935 4.170 0.005 0.000 0.243 427 I C 2.762 178.920 176.117 0.067 0.000 1.085 427 I CA 2.082 63.435 61.300 0.088 0.000 1.347 427 I CB -1.479 36.566 38.000 0.074 0.000 1.044 427 I HN 0.417 nan 8.210 nan 0.000 0.408 428 V N -1.345 118.589 119.914 0.034 0.000 2.626 428 V HA -0.125 3.998 4.120 0.005 0.000 0.252 428 V C 2.402 178.526 176.094 0.051 0.000 1.067 428 V CA 1.206 63.531 62.300 0.043 0.000 1.081 428 V CB -1.108 30.724 31.823 0.015 0.000 0.686 428 V HN 0.162 nan 8.190 nan 0.000 0.468 429 V N 1.959 121.857 119.914 -0.028 0.000 2.358 429 V HA -0.029 4.095 4.120 0.005 0.000 0.246 429 V C 2.954 179.119 176.094 0.120 0.000 1.047 429 V CA 2.123 64.379 62.300 -0.074 0.000 1.035 429 V CB -1.523 30.093 31.823 -0.346 0.000 0.658 429 V HN 0.622 nan 8.190 nan 0.000 0.452 430 G N -1.345 107.522 108.800 0.111 0.000 2.432 430 G HA2 -0.308 3.655 3.960 0.005 0.000 0.219 430 G HA3 -0.308 3.655 3.960 0.005 0.000 0.219 430 G C 1.854 176.830 174.900 0.126 0.000 1.135 430 G CA 1.096 46.276 45.100 0.133 0.000 0.767 430 G HN 0.556 nan 8.290 nan 0.000 0.550 431 C N -0.517 118.860 119.300 0.129 0.000 2.446 431 C HA 0.033 4.497 4.460 0.005 0.000 0.277 431 C C 2.417 177.497 174.990 0.149 0.000 1.275 431 C CA 1.222 60.309 59.018 0.116 0.000 1.727 431 C CB -1.125 26.683 27.740 0.113 0.000 2.010 431 C HN 0.646 nan 8.230 nan 0.000 0.486 432 W N 1.657 122.962 121.300 0.008 0.000 2.388 432 W HA 0.026 4.689 4.660 0.004 0.000 0.294 432 W C 2.203 178.738 176.519 0.026 0.000 1.212 432 W CA 2.091 59.445 57.345 0.015 0.000 1.271 432 W CB -0.274 29.172 29.460 -0.025 0.000 1.126 432 W HN 0.361 nan 8.180 nan 0.000 0.535 433 A N -0.058 122.851 122.820 0.149 0.000 1.968 433 A HA -0.154 4.169 4.320 0.005 0.000 0.217 433 A C 1.991 179.491 177.584 -0.141 0.000 1.169 433 A CA 2.370 54.375 52.037 -0.053 0.000 0.638 433 A CB -1.544 17.566 19.000 0.183 0.000 0.812 433 A HN 0.419 nan 8.150 nan 0.000 0.446 434 T N -2.404 112.114 114.554 -0.061 0.000 2.857 434 T HA -0.085 4.268 4.350 0.005 0.000 0.266 434 T C 1.880 176.542 174.700 -0.063 0.000 1.048 434 T CA 1.501 63.566 62.100 -0.059 0.000 1.139 434 T CB -0.463 68.397 68.868 -0.014 0.000 0.874 434 T HN 0.349 nan 8.240 nan 0.000 0.455 435 M N 0.856 120.424 119.600 -0.054 0.000 2.296 435 M HA 0.012 4.496 4.480 0.005 0.000 0.265 435 M C 2.299 178.570 176.300 -0.049 0.000 1.064 435 M CA 0.978 56.307 55.300 0.049 0.000 1.109 435 M CB -0.384 32.245 32.600 0.048 0.000 1.396 435 M HN 0.184 nan 8.290 nan 0.000 0.430 436 V N 0.051 119.807 119.914 -0.263 0.000 2.446 436 V HA -0.148 3.975 4.120 0.005 0.000 0.244 436 V C 1.964 177.958 176.094 -0.167 0.000 1.039 436 V CA 1.665 63.794 62.300 -0.284 0.000 1.045 436 V CB -0.861 30.620 31.823 -0.569 0.000 0.681 436 V HN 0.459 nan 8.190 nan 0.000 0.459 437 N N 0.002 118.604 118.700 -0.164 0.000 2.289 437 N HA -0.135 4.608 4.740 0.005 0.000 0.184 437 N C 1.667 177.107 175.510 -0.118 0.000 1.016 437 N CA 1.533 54.515 53.050 -0.112 0.000 0.872 437 N CB -0.083 38.347 38.487 -0.095 0.000 0.973 437 N HN 0.271 nan 8.380 nan 0.000 0.433 438 M N -0.621 118.888 119.600 -0.153 0.000 2.325 438 M HA 0.218 4.702 4.480 0.005 0.000 0.265 438 M C 1.295 177.508 176.300 -0.144 0.000 1.094 438 M CA 0.872 56.016 55.300 -0.260 0.000 1.161 438 M CB -1.259 30.960 32.600 -0.635 0.000 1.358 438 M HN 0.179 nan 8.290 nan 0.000 0.446 439 G N 1.935 110.730 108.800 -0.009 0.000 2.749 439 G HA2 -0.293 3.671 3.960 0.005 0.000 0.242 439 G HA3 -0.293 3.671 3.960 0.005 0.000 0.242 439 G C 0.442 175.480 174.900 0.230 0.000 1.364 439 G CA 0.389 45.547 45.100 0.095 0.000 0.888 439 G HN 0.622 nan 8.290 nan 0.000 0.566 440 E N 0.137 120.505 120.200 0.281 0.000 2.274 440 E HA -0.127 4.226 4.350 0.005 0.000 0.194 440 E C 1.925 178.757 176.600 0.387 0.000 0.996 440 E CA 1.280 57.963 56.400 0.472 0.000 0.840 440 E CB -0.225 29.682 29.700 0.346 0.000 0.772 440 E HN 0.597 nan 8.360 nan 0.000 0.491 441 N N 1.576 120.391 118.700 0.191 0.000 2.354 441 N HA -0.060 4.683 4.740 0.005 0.000 0.179 441 N C 1.905 177.445 175.510 0.049 0.000 1.021 441 N CA 1.291 54.416 53.050 0.124 0.000 0.887 441 N CB -0.752 37.780 38.487 0.074 0.000 0.974 441 N HN 0.240 nan 8.380 nan 0.000 0.437 442 G N -0.135 108.637 108.800 -0.047 0.000 2.394 442 G HA2 -0.183 3.780 3.960 0.005 0.000 0.215 442 G HA3 -0.183 3.780 3.960 0.005 0.000 0.215 442 G C 0.917 175.659 174.900 -0.263 0.000 1.165 442 G CA 0.270 45.249 45.100 -0.202 0.000 0.784 442 G HN 0.383 nan 8.290 nan 0.000 0.535 443 Y N 0.297 120.484 120.300 -0.189 0.000 2.578 443 Y HA 0.272 4.826 4.550 0.006 0.000 0.297 443 Y C 2.349 178.026 175.900 -0.372 0.000 1.176 443 Y CA -0.187 57.630 58.100 -0.472 0.000 1.315 443 Y CB 0.056 37.790 38.460 -1.210 0.000 1.031 443 Y HN 0.154 nan 8.280 nan 0.000 0.524 444 I N -0.527 120.071 120.570 0.047 0.000 2.364 444 I HA -0.141 4.032 4.170 0.005 0.000 0.241 444 I C 1.732 177.929 176.117 0.134 0.000 1.082 444 I CA 0.883 62.303 61.300 0.199 0.000 1.401 444 I CB -0.158 37.995 38.000 0.254 0.000 1.126 444 I HN -0.020 nan 8.210 nan 0.000 0.429 445 E N 0.550 120.802 120.200 0.086 0.000 2.396 445 E HA -0.182 4.171 4.350 0.005 0.000 0.200 445 E C 2.104 178.751 176.600 0.078 0.000 1.023 445 E CA 0.968 57.409 56.400 0.069 0.000 0.857 445 E CB -0.119 29.603 29.700 0.036 0.000 0.775 445 E HN 0.300 nan 8.360 nan 0.000 0.525 446 S N -1.021 114.734 115.700 0.092 0.000 2.371 446 S HA -0.107 4.367 4.470 0.005 0.000 0.219 446 S C 2.112 176.815 174.600 0.172 0.000 1.040 446 S CA 0.804 59.102 58.200 0.165 0.000 0.958 446 S CB -0.664 62.698 63.200 0.270 0.000 0.860 446 S HN 0.559 nan 8.310 nan 0.000 0.487 447 C N 1.801 121.187 119.300 0.144 0.000 2.432 447 C HA -0.043 4.420 4.460 0.005 0.000 0.277 447 C C 2.787 177.866 174.990 0.149 0.000 1.249 447 C CA 1.676 60.769 59.018 0.125 0.000 1.725 447 C CB -1.696 26.139 27.740 0.159 0.000 2.028 447 C HN 0.726 nan 8.230 nan 0.000 0.477 448 Q N 0.058 119.975 119.800 0.194 0.000 2.135 448 Q HA -0.255 4.088 4.340 0.005 0.000 0.204 448 Q C 2.234 178.322 176.000 0.146 0.000 0.981 448 Q CA 2.154 58.086 55.803 0.215 0.000 0.856 448 Q CB -0.289 28.544 28.738 0.158 0.000 0.902 448 Q HN 0.804 nan 8.270 nan 0.000 0.425 449 E N 0.344 120.613 120.200 0.115 0.000 2.028 449 E HA -0.173 4.180 4.350 0.005 0.000 0.190 449 E C 1.965 178.608 176.600 0.073 0.000 0.984 449 E CA 0.675 57.129 56.400 0.090 0.000 0.800 449 E CB 0.156 29.909 29.700 0.088 0.000 0.758 449 E HN 0.192 nan 8.360 nan 0.000 0.448 450 I N 1.269 121.897 120.570 0.097 0.000 2.113 450 I HA -0.221 3.952 4.170 0.005 0.000 0.238 450 I C 2.616 178.716 176.117 -0.028 0.000 1.070 450 I CA 0.908 62.262 61.300 0.090 0.000 1.332 450 I CB -1.261 36.844 38.000 0.176 0.000 1.044 450 I HN 0.111 nan 8.210 nan 0.000 0.402 451 V N 1.418 121.318 119.914 -0.024 0.000 2.490 451 V HA -0.174 3.949 4.120 0.005 0.000 0.250 451 V C 2.709 178.770 176.094 -0.055 0.000 1.061 451 V CA 1.850 64.099 62.300 -0.085 0.000 1.064 451 V CB -1.462 30.261 31.823 -0.166 0.000 0.670 451 V HN 0.540 nan 8.190 nan 0.000 0.461 452 G N -0.174 108.645 108.800 0.032 0.000 2.440 452 G HA2 -0.244 3.720 3.960 0.005 0.000 0.218 452 G HA3 -0.244 3.720 3.960 0.005 0.000 0.218 452 G C 1.752 176.621 174.900 -0.052 0.000 1.154 452 G CA 1.129 46.257 45.100 0.046 0.000 0.767 452 G HN 0.612 nan 8.290 nan 0.000 0.552 453 A N 1.059 123.794 122.820 -0.142 0.000 1.898 453 A HA 0.363 4.686 4.320 0.005 0.000 0.216 453 A C 2.818 180.047 177.584 -0.591 0.000 1.181 453 A CA 2.055 53.930 52.037 -0.270 0.000 0.620 453 A CB -0.769 18.087 19.000 -0.240 0.000 0.819 453 A HN 0.802 nan 8.150 nan 0.000 0.442 454 A N -0.759 121.558 122.820 -0.838 0.000 1.940 454 A HA -0.139 4.185 4.320 0.005 0.000 0.219 454 A C 2.159 179.638 177.584 -0.174 0.000 1.176 454 A CA 2.013 53.555 52.037 -0.825 0.000 0.631 454 A CB -0.447 18.298 19.000 -0.425 0.000 0.814 454 A HN 0.443 nan 8.150 nan 0.000 0.446 455 M N -0.677 118.862 119.600 -0.103 0.000 2.193 455 M HA -0.021 4.462 4.480 0.005 0.000 0.265 455 M C 2.078 178.401 176.300 0.039 0.000 1.071 455 M CA 1.697 56.999 55.300 0.004 0.000 1.140 455 M CB -1.178 31.437 32.600 0.026 0.000 1.369 455 M HN 0.545 nan 8.290 nan 0.000 0.423 456 K N -0.059 120.356 120.400 0.025 0.000 2.103 456 K HA -0.203 4.120 4.320 0.005 0.000 0.207 456 K C 2.004 178.683 176.600 0.132 0.000 1.048 456 K CA 1.339 57.664 56.287 0.063 0.000 0.930 456 K CB -0.237 32.288 32.500 0.042 0.000 0.716 456 K HN 0.111 nan 8.250 nan 0.000 0.444 457 F N 2.183 122.123 119.950 -0.015 0.000 2.075 457 F HA -0.211 4.319 4.527 0.006 0.000 0.297 457 F C 2.310 178.185 175.800 0.125 0.000 1.113 457 F CA 2.064 60.124 58.000 0.100 0.000 1.218 457 F CB -0.370 38.752 39.000 0.203 0.000 0.984 457 F HN -0.042 nan 8.300 nan 0.000 0.472 458 K N 0.653 121.135 120.400 0.137 0.000 2.044 458 K HA -0.290 4.033 4.320 0.005 0.000 0.210 458 K C 2.380 178.952 176.600 -0.046 0.000 1.049 458 K CA 1.992 58.293 56.287 0.022 0.000 0.927 458 K CB -0.426 32.132 32.500 0.096 0.000 0.713 458 K HN 0.299 nan 8.250 nan 0.000 0.443 459 K N -0.383 120.019 120.400 0.004 0.000 2.097 459 K HA -0.216 4.107 4.320 0.005 0.000 0.206 459 K C 2.171 178.754 176.600 -0.028 0.000 1.049 459 K CA 1.549 57.832 56.287 -0.006 0.000 0.933 459 K CB -0.278 32.237 32.500 0.025 0.000 0.717 459 K HN 0.276 nan 8.250 nan 0.000 0.442 460 Y N 1.795 122.015 120.300 -0.133 0.000 2.293 460 Y HA -0.107 4.446 4.550 0.006 0.000 0.291 460 Y C 1.679 177.444 175.900 -0.226 0.000 1.137 460 Y CA 1.481 59.488 58.100 -0.154 0.000 1.202 460 Y CB 0.035 38.415 38.460 -0.134 0.000 0.990 460 Y HN 0.136 nan 8.280 nan 0.000 0.537 461 I N -2.088 118.318 120.570 -0.272 0.000 3.684 461 I HA 0.018 4.192 4.170 0.005 0.000 0.304 461 I C 1.416 177.357 176.117 -0.293 0.000 1.278 461 I CA 0.553 61.624 61.300 -0.381 0.000 1.272 461 I CB -0.245 37.427 38.000 -0.547 0.000 1.029 461 I HN 0.267 nan 8.210 nan 0.000 0.458 462 Q N 1.543 121.210 119.800 -0.223 0.000 2.263 462 Q HA 0.012 4.355 4.340 0.005 0.000 0.196 462 Q C 1.819 177.716 176.000 -0.172 0.000 0.965 462 Q CA 0.736 56.444 55.803 -0.158 0.000 0.851 462 Q CB 0.114 28.793 28.738 -0.098 0.000 0.948 462 Q HN 0.532 nan 8.270 nan 0.000 0.516 463 E N 1.118 121.207 120.200 -0.184 0.000 2.007 463 E HA -0.124 4.229 4.350 0.005 0.000 0.194 463 E C 0.304 176.744 176.600 -0.267 0.000 0.999 463 E CA 0.874 57.163 56.400 -0.186 0.000 0.811 463 E CB 0.018 29.625 29.700 -0.155 0.000 0.762 463 E HN 0.208 nan 8.360 nan 0.000 0.450 464 N N -0.237 118.186 118.700 -0.462 0.000 2.405 464 N HA 0.249 4.992 4.740 0.005 0.000 0.269 464 N C -0.180 175.054 175.510 -0.460 0.000 1.249 464 N CA -0.370 52.349 53.050 -0.551 0.000 0.974 464 N CB 0.388 38.258 38.487 -1.030 0.000 1.204 464 N HN 0.075 nan 8.380 nan 0.000 0.565 465 I N -1.603 118.751 120.570 -0.361 0.000 7.174 465 I HA -0.190 3.983 4.170 0.005 0.000 0.126 465 I C -1.825 174.164 176.117 -0.215 0.000 1.730 465 I CA -0.344 60.800 61.300 -0.260 0.000 2.263 465 I CB -1.028 36.799 38.000 -0.289 0.000 3.407 465 I HN 0.476 nan 8.210 nan 0.000 0.233 466 P HA -0.051 nan 4.420 nan 0.000 0.234 466 P C 0.774 178.019 177.300 -0.092 0.000 1.167 466 P CA 0.918 63.945 63.100 -0.122 0.000 0.763 466 P CB 0.148 31.789 31.700 -0.098 0.000 0.835 467 D N -1.200 119.145 120.400 -0.093 0.000 2.349 467 D HA 0.071 4.714 4.640 0.005 0.000 0.215 467 D C 0.651 176.925 176.300 -0.044 0.000 1.016 467 D CA 0.483 54.449 54.000 -0.058 0.000 0.870 467 D CB -0.016 40.753 40.800 -0.050 0.000 0.917 467 D HN 0.210 nan 8.370 nan 0.000 0.524 468 L N 0.595 121.769 121.223 -0.082 0.000 2.344 468 L HA 0.393 4.736 4.340 0.005 0.000 0.272 468 L C -0.449 176.412 176.870 -0.014 0.000 1.035 468 L CA -0.791 54.017 54.840 -0.053 0.000 0.807 468 L CB 1.421 43.341 42.059 -0.231 0.000 1.237 468 L HN -0.274 nan 8.230 nan 0.000 0.442 469 D N 2.596 123.043 120.400 0.078 0.000 2.505 469 D HA 0.338 4.981 4.640 0.005 0.000 0.250 469 D C -0.113 176.257 176.300 0.117 0.000 1.164 469 D CA -0.404 53.641 54.000 0.075 0.000 0.870 469 D CB 1.873 42.721 40.800 0.080 0.000 1.160 469 D HN 0.109 nan 8.370 nan 0.000 0.549 470 I N 1.537 122.152 120.570 0.074 0.000 2.775 470 I HA -0.048 4.125 4.170 0.005 0.000 0.290 470 I C 0.816 176.910 176.117 -0.038 0.000 1.203 470 I CA 0.051 61.401 61.300 0.083 0.000 1.433 470 I CB 0.194 38.224 38.000 0.049 0.000 1.354 470 I HN 0.295 nan 8.210 nan 0.000 0.579 471 M N 5.295 124.831 119.600 -0.107 0.000 2.135 471 M HA 0.358 4.841 4.480 0.005 0.000 0.345 471 M C 0.603 176.573 176.300 -0.552 0.000 1.340 471 M CA 0.488 55.455 55.300 -0.555 0.000 1.162 471 M CB 0.175 32.526 32.600 -0.415 0.000 1.570 471 M HN 0.865 nan 8.290 nan 0.000 0.454 472 G N 3.588 112.019 108.800 -0.615 0.000 2.547 472 G HA2 -0.312 3.651 3.960 0.005 0.000 0.271 472 G HA3 -0.312 3.651 3.960 0.005 0.000 0.271 472 G C -0.069 174.836 174.900 0.008 0.000 1.209 472 G CA 0.035 45.102 45.100 -0.055 0.000 0.959 472 G HN 0.745 nan 8.290 nan 0.000 0.563 473 N N 1.907 120.633 118.700 0.043 0.000 2.790 473 N HA 0.495 5.238 4.740 0.005 0.000 0.256 473 N C -2.832 172.690 175.510 0.020 0.000 1.409 473 N CA -1.466 51.602 53.050 0.029 0.000 0.799 473 N CB 0.977 39.479 38.487 0.025 0.000 1.170 473 N HN 0.247 nan 8.380 nan 0.000 0.507 474 P HA 0.088 nan 4.420 nan 0.000 0.257 474 P C 0.462 177.726 177.300 -0.060 0.000 1.189 474 P CA 0.065 63.206 63.100 0.068 0.000 0.780 474 P CB 0.492 32.274 31.700 0.136 0.000 0.772 475 R N 2.204 122.540 120.500 -0.273 0.000 2.300 475 R HA 0.129 4.473 4.340 0.005 0.000 0.199 475 R C 0.280 176.135 176.300 -0.742 0.000 0.920 475 R CA 0.597 56.339 56.100 -0.597 0.000 1.046 475 R CB -0.123 29.637 30.300 -0.900 0.000 0.984 475 R HN 0.503 nan 8.270 nan 0.000 0.493 476 Y N -0.909 119.354 120.300 -0.062 0.000 3.258 476 Y HA 0.130 4.683 4.550 0.005 0.000 0.311 476 Y C 1.908 177.762 175.900 -0.078 0.000 1.587 476 Y CA -0.464 57.569 58.100 -0.111 0.000 0.925 476 Y CB -0.221 38.183 38.460 -0.094 0.000 1.323 476 Y HN -0.182 nan 8.280 nan 0.000 0.719 477 S N -0.808 114.969 115.700 0.129 0.000 2.528 477 S HA 0.141 4.614 4.470 0.005 0.000 0.219 477 S C 0.105 174.851 174.600 0.243 0.000 0.985 477 S CA -0.022 58.235 58.200 0.096 0.000 0.914 477 S CB -0.577 62.618 63.200 -0.009 0.000 0.776 477 S HN 0.183 nan 8.310 nan 0.000 0.526 478 V N 3.336 123.375 119.914 0.208 0.000 2.439 478 V HA 0.466 4.590 4.120 0.005 0.000 0.282 478 V C -0.493 175.737 176.094 0.228 0.000 1.039 478 V CA -0.707 61.689 62.300 0.160 0.000 0.913 478 V CB 1.305 33.168 31.823 0.066 0.000 0.983 478 V HN 0.402 nan 8.190 nan 0.000 0.460 479 I N 4.493 125.228 120.570 0.274 0.000 2.447 479 I HA 0.468 4.641 4.170 0.005 0.000 0.287 479 I C 0.147 176.545 176.117 0.468 0.000 1.023 479 I CA -0.117 61.434 61.300 0.419 0.000 1.083 479 I CB 1.815 40.217 38.000 0.670 0.000 1.245 479 I HN 0.722 nan 8.210 nan 0.000 0.434 480 S N 6.306 122.250 115.700 0.406 0.000 2.607 480 S HA 0.960 5.433 4.470 0.005 0.000 0.303 480 S C -0.701 174.112 174.600 0.356 0.000 1.086 480 S CA -0.554 57.842 58.200 0.327 0.000 0.995 480 S CB 2.570 65.941 63.200 0.285 0.000 1.084 480 S HN 0.497 nan 8.310 nan 0.000 0.507 481 F N -2.038 118.013 119.950 0.168 0.000 2.741 481 F HA 0.866 5.396 4.527 0.005 0.000 0.311 481 F C -0.603 175.237 175.800 0.067 0.000 1.149 481 F CA -0.785 57.266 58.000 0.084 0.000 0.930 481 F CB 1.029 40.070 39.000 0.070 0.000 1.312 481 F HN 0.785 nan 8.300 nan 0.000 0.450 482 S N 0.244 116.100 115.700 0.261 0.000 2.840 482 S HA 0.872 5.345 4.470 0.005 0.000 0.307 482 S C -1.597 173.112 174.600 0.182 0.000 1.180 482 S CA 0.017 58.311 58.200 0.155 0.000 0.846 482 S CB 1.654 64.912 63.200 0.096 0.000 1.233 482 S HN 1.511 nan 8.310 nan 0.000 0.548 483 S N -0.228 115.542 115.700 0.116 0.000 2.579 483 S HA 0.365 4.838 4.470 0.005 0.000 0.290 483 S C -0.614 174.022 174.600 0.061 0.000 1.123 483 S CA -0.449 57.803 58.200 0.086 0.000 0.894 483 S CB 0.905 64.155 63.200 0.083 0.000 1.095 483 S HN 0.811 nan 8.310 nan 0.000 0.450 484 K N 1.651 122.079 120.400 0.047 0.000 2.354 484 K HA 0.167 4.491 4.320 0.005 0.000 0.194 484 K C 1.155 177.771 176.600 0.027 0.000 1.045 484 K CA 0.380 56.689 56.287 0.037 0.000 1.026 484 K CB -0.347 32.173 32.500 0.034 0.000 0.866 484 K HN 0.470 nan 8.250 nan 0.000 0.530 485 T N 1.496 116.063 114.554 0.023 0.000 2.857 485 T HA 0.043 4.396 4.350 0.005 0.000 0.266 485 T C 0.568 175.278 174.700 0.016 0.000 1.048 485 T CA 0.666 62.774 62.100 0.014 0.000 1.139 485 T CB 0.030 68.901 68.868 0.005 0.000 0.874 485 T HN -0.001 nan 8.240 nan 0.000 0.455 486 L N 1.389 122.626 121.223 0.023 0.000 2.319 486 L HA 0.484 4.827 4.340 0.005 0.000 0.267 486 L C 0.094 176.985 176.870 0.036 0.000 1.011 486 L CA -1.061 53.794 54.840 0.025 0.000 0.818 486 L CB 0.745 42.818 42.059 0.022 0.000 1.316 486 L HN 0.001 nan 8.230 nan 0.000 0.432 487 N N 1.379 120.102 118.700 0.038 0.000 2.508 487 N HA 0.065 4.808 4.740 0.005 0.000 0.253 487 N C 0.979 176.530 175.510 0.068 0.000 1.145 487 N CA -0.081 53.002 53.050 0.054 0.000 0.973 487 N CB 0.186 38.706 38.487 0.056 0.000 1.305 487 N HN 0.481 nan 8.380 nan 0.000 0.506 488 I N 2.414 123.024 120.570 0.066 0.000 2.236 488 I HA -0.282 3.891 4.170 0.005 0.000 0.249 488 I C 1.984 178.132 176.117 0.052 0.000 1.102 488 I CA 1.328 62.659 61.300 0.052 0.000 1.365 488 I CB -0.696 37.326 38.000 0.037 0.000 1.051 488 I HN 0.695 nan 8.210 nan 0.000 0.420 489 H N 0.462 119.530 119.070 -0.002 0.000 2.290 489 H HA -0.161 4.399 4.556 0.006 0.000 0.298 489 H C 2.125 177.454 175.328 0.001 0.000 1.087 489 H CA 2.035 58.082 56.048 -0.003 0.000 1.291 489 H CB 0.161 29.922 29.762 -0.001 0.000 1.369 489 H HN 0.245 nan 8.280 nan 0.000 0.492 490 E N 0.730 121.011 120.200 0.135 0.000 2.072 490 E HA -0.147 4.206 4.350 0.005 0.000 0.191 490 E C 2.473 179.073 176.600 0.000 0.000 0.985 490 E CA 0.599 57.040 56.400 0.069 0.000 0.801 490 E CB -0.446 29.305 29.700 0.085 0.000 0.750 490 E HN 0.470 nan 8.360 nan 0.000 0.452 491 L N 1.106 122.330 121.223 0.002 0.000 2.012 491 L HA -0.190 4.153 4.340 0.005 0.000 0.210 491 L C 2.357 179.199 176.870 -0.046 0.000 1.073 491 L CA 1.955 56.785 54.840 -0.017 0.000 0.748 491 L CB -0.885 41.172 42.059 -0.004 0.000 0.891 491 L HN 0.096 nan 8.230 nan 0.000 0.431 492 S N -0.114 115.543 115.700 -0.071 0.000 2.370 492 S HA -0.208 4.266 4.470 0.005 0.000 0.226 492 S C 1.514 176.068 174.600 -0.075 0.000 1.033 492 S CA 1.761 59.913 58.200 -0.079 0.000 1.011 492 S CB -0.232 62.900 63.200 -0.113 0.000 0.852 492 S HN 0.575 nan 8.310 nan 0.000 0.457 493 D N 0.882 121.220 120.400 -0.102 0.000 2.144 493 D HA -0.019 4.625 4.640 0.005 0.000 0.200 493 D C 2.245 178.525 176.300 -0.034 0.000 0.978 493 D CA 0.682 54.637 54.000 -0.074 0.000 0.833 493 D CB -0.308 40.452 40.800 -0.067 0.000 0.961 493 D HN 0.293 nan 8.370 nan 0.000 0.470 494 R N 0.336 120.823 120.500 -0.021 0.000 2.120 494 R HA -0.028 4.315 4.340 0.005 0.000 0.234 494 R C 2.445 178.754 176.300 0.015 0.000 1.123 494 R CA 0.407 56.506 56.100 -0.001 0.000 0.975 494 R CB -0.734 29.564 30.300 -0.003 0.000 0.866 494 R HN 0.326 nan 8.270 nan 0.000 0.446 495 L N -0.069 121.162 121.223 0.013 0.000 2.049 495 L HA -0.057 4.286 4.340 0.005 0.000 0.203 495 L C 2.320 179.228 176.870 0.064 0.000 1.074 495 L CA 1.047 55.935 54.840 0.081 0.000 0.749 495 L CB -0.468 41.657 42.059 0.109 0.000 0.907 495 L HN 0.050 nan 8.230 nan 0.000 0.439 496 S N -0.218 115.429 115.700 -0.089 0.000 2.419 496 S HA -0.178 4.295 4.470 0.005 0.000 0.235 496 S C 1.959 176.466 174.600 -0.154 0.000 1.019 496 S CA 1.086 59.068 58.200 -0.364 0.000 0.982 496 S CB -0.195 62.789 63.200 -0.358 0.000 0.789 496 S HN 0.260 nan 8.310 nan 0.000 0.490 497 K N 1.692 122.071 120.400 -0.035 0.000 2.288 497 K HA 0.019 4.343 4.320 0.005 0.000 0.201 497 K C 1.096 177.724 176.600 0.046 0.000 1.048 497 K CA 0.985 57.279 56.287 0.012 0.000 0.956 497 K CB -0.041 32.470 32.500 0.019 0.000 0.746 497 K HN 0.268 nan 8.250 nan 0.000 0.461 498 K N -0.667 119.791 120.400 0.096 0.000 2.404 498 K HA 0.070 4.393 4.320 0.005 0.000 0.194 498 K C 0.670 177.380 176.600 0.184 0.000 1.023 498 K CA 0.491 56.891 56.287 0.189 0.000 1.094 498 K CB 0.408 33.086 32.500 0.295 0.000 0.841 498 K HN 0.381 nan 8.250 nan 0.000 0.523 499 G N 0.966 109.795 108.800 0.049 0.000 2.175 499 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 499 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 499 G C -0.596 174.213 174.900 -0.152 0.000 0.982 499 G CA -0.336 44.720 45.100 -0.074 0.000 0.641 499 G HN 0.236 nan 8.290 nan 0.000 0.527 500 W N 1.049 122.330 121.300 -0.031 0.000 2.335 500 W HA 0.737 5.400 4.660 0.006 0.000 0.307 500 W C 0.239 176.731 176.519 -0.045 0.000 1.117 500 W CA -0.677 56.685 57.345 0.028 0.000 1.228 500 W CB 0.560 30.105 29.460 0.141 0.000 1.240 500 W HN 0.183 nan 8.180 nan 0.000 0.468 501 H N 2.841 122.023 119.070 0.187 0.000 2.595 501 H HA 0.361 4.921 4.556 0.005 0.000 0.313 501 H C -0.798 174.567 175.328 0.060 0.000 1.023 501 H CA -0.568 55.568 56.048 0.147 0.000 1.218 501 H CB 0.471 30.261 29.762 0.047 0.000 1.403 501 H HN 0.163 nan 8.280 nan 0.000 0.477 502 F N 1.251 121.290 119.950 0.149 0.000 2.397 502 F HA 0.241 4.772 4.527 0.006 0.000 0.331 502 F C 0.505 176.375 175.800 0.116 0.000 1.090 502 F CA -1.052 57.022 58.000 0.124 0.000 1.065 502 F CB 0.772 39.838 39.000 0.111 0.000 1.184 502 F HN 0.469 nan 8.300 nan 0.000 0.499 503 N N 1.901 120.785 118.700 0.306 0.000 2.438 503 N HA 0.310 5.053 4.740 0.005 0.000 0.267 503 N C -0.370 175.182 175.510 0.069 0.000 1.222 503 N CA -0.164 53.005 53.050 0.198 0.000 0.930 503 N CB 0.641 39.282 38.487 0.255 0.000 1.083 503 N HN 0.662 nan 8.380 nan 0.000 0.476 504 A N 3.253 126.100 122.820 0.045 0.000 2.454 504 A HA 0.386 4.709 4.320 0.005 0.000 0.260 504 A C 0.143 177.696 177.584 -0.053 0.000 1.106 504 A CA -0.181 51.847 52.037 -0.014 0.000 0.780 504 A CB -0.048 18.944 19.000 -0.013 0.000 1.044 504 A HN 0.672 nan 8.150 nan 0.000 0.498 505 L N 1.405 122.576 121.223 -0.087 0.000 2.298 505 L HA 0.713 5.057 4.340 0.005 0.000 0.268 505 L C 0.282 177.127 176.870 -0.041 0.000 1.010 505 L CA -0.863 53.916 54.840 -0.101 0.000 0.812 505 L CB 1.753 43.697 42.059 -0.192 0.000 1.331 505 L HN 0.957 nan 8.230 nan 0.000 0.450 506 Q N -0.835 118.948 119.800 -0.029 0.000 2.462 506 Q HA 0.432 4.775 4.340 0.005 0.000 0.285 506 Q C -1.510 174.504 176.000 0.024 0.000 1.035 506 Q CA -1.105 54.700 55.803 0.002 0.000 0.799 506 Q CB 1.921 30.656 28.738 -0.005 0.000 1.452 506 Q HN 0.408 nan 8.270 nan 0.000 0.404 507 K N 0.372 120.793 120.400 0.036 0.000 4.405 507 K HA -0.124 4.199 4.320 0.005 0.000 0.287 507 K C -2.391 174.275 176.600 0.110 0.000 0.905 507 K CA 0.324 56.641 56.287 0.050 0.000 0.867 507 K CB -1.554 30.958 32.500 0.020 0.000 1.652 507 K HN 0.581 nan 8.250 nan 0.000 0.435 508 P HA 0.180 nan 4.420 nan 0.000 0.279 508 P C -0.252 177.099 177.300 0.086 0.000 1.252 508 P CA -0.827 62.337 63.100 0.106 0.000 0.811 508 P CB 0.813 32.592 31.700 0.132 0.000 1.035 509 V N 1.422 121.370 119.914 0.057 0.000 2.434 509 V HA 0.357 4.481 4.120 0.005 0.000 0.281 509 V C 0.744 176.856 176.094 0.029 0.000 1.005 509 V CA 1.157 63.482 62.300 0.041 0.000 1.089 509 V CB -0.936 30.915 31.823 0.046 0.000 0.978 509 V HN 0.876 nan 8.190 nan 0.000 0.474 510 A N 5.630 128.442 122.820 -0.012 0.000 3.136 510 A HA 1.044 5.367 4.320 0.005 0.000 0.299 510 A C -0.911 176.571 177.584 -0.169 0.000 1.197 510 A CA -0.416 51.573 52.037 -0.080 0.000 0.640 510 A CB 1.665 20.640 19.000 -0.042 0.000 1.440 510 A HN 1.287 nan 8.150 nan 0.000 0.614 511 L N -2.426 118.605 121.223 -0.321 0.000 2.789 511 L HA 0.793 5.136 4.340 0.005 0.000 0.258 511 L C -1.154 175.508 176.870 -0.346 0.000 0.966 511 L CA -1.010 53.654 54.840 -0.295 0.000 0.916 511 L CB 1.865 43.788 42.059 -0.227 0.000 1.475 511 L HN 1.340 nan 8.230 nan 0.000 0.418 512 H N 1.906 120.913 119.070 -0.106 0.000 2.931 512 H HA 0.862 5.421 4.556 0.006 0.000 0.331 512 H C -1.640 173.812 175.328 0.207 0.000 1.273 512 H CA -1.615 54.456 56.048 0.038 0.000 1.171 512 H CB 1.899 31.650 29.762 -0.019 0.000 1.898 512 H HN 0.864 nan 8.280 nan 0.000 0.562 513 M N 1.810 121.426 119.600 0.026 0.000 2.067 513 M HA 0.688 5.172 4.480 0.005 0.000 0.286 513 M C -1.461 174.489 176.300 -0.584 0.000 0.922 513 M CA -0.417 54.639 55.300 -0.408 0.000 0.937 513 M CB 1.036 33.305 32.600 -0.553 0.000 1.550 513 M HN 0.826 nan 8.290 nan 0.000 0.433 514 A N 4.872 127.304 122.820 -0.646 0.000 2.395 514 A HA 0.529 4.852 4.320 0.005 0.000 0.286 514 A C -0.888 176.548 177.584 -0.247 0.000 1.193 514 A CA -0.202 51.622 52.037 -0.355 0.000 0.852 514 A CB -0.639 18.174 19.000 -0.310 0.000 1.118 514 A HN 0.757 nan 8.150 nan 0.000 0.524 515 F N 2.690 122.613 119.950 -0.046 0.000 2.506 515 F HA 0.314 4.844 4.527 0.005 0.000 0.371 515 F C 1.544 177.431 175.800 0.146 0.000 1.078 515 F CA 0.939 58.929 58.000 -0.016 0.000 1.195 515 F CB 1.146 40.139 39.000 -0.012 0.000 1.099 515 F HN 0.676 nan 8.300 nan 0.000 0.548 516 T N 0.428 115.067 114.554 0.142 0.000 2.919 516 T HA 0.349 4.703 4.350 0.005 0.000 0.282 516 T C 1.245 176.018 174.700 0.122 0.000 1.020 516 T CA -0.977 61.225 62.100 0.171 0.000 0.994 516 T CB 1.553 70.367 68.868 -0.090 0.000 1.180 516 T HN 0.626 nan 8.240 nan 0.000 0.566 517 R N -0.521 120.030 120.500 0.086 0.000 2.127 517 R HA -0.025 4.318 4.340 0.005 0.000 0.238 517 R C 2.049 178.186 176.300 -0.271 0.000 1.134 517 R CA 1.302 57.342 56.100 -0.100 0.000 0.975 517 R CB -0.701 29.394 30.300 -0.343 0.000 0.865 517 R HN 0.734 nan 8.270 nan 0.000 0.447 518 L N 0.013 121.102 121.223 -0.223 0.000 2.044 518 L HA -0.105 4.238 4.340 0.005 0.000 0.205 518 L C 2.383 179.005 176.870 -0.413 0.000 1.075 518 L CA 1.535 56.206 54.840 -0.282 0.000 0.747 518 L CB -0.433 41.585 42.059 -0.068 0.000 0.903 518 L HN 0.261 nan 8.230 nan 0.000 0.435 519 S N -0.027 115.536 115.700 -0.230 0.000 2.607 519 S HA 0.071 4.544 4.470 0.005 0.000 0.224 519 S C 1.753 176.341 174.600 -0.021 0.000 0.969 519 S CA 0.388 58.492 58.200 -0.160 0.000 0.927 519 S CB -0.180 62.856 63.200 -0.274 0.000 0.772 519 S HN 0.288 nan 8.310 nan 0.000 0.533 520 A N 1.428 124.168 122.820 -0.133 0.000 2.255 520 A HA 0.053 4.377 4.320 0.005 0.000 0.206 520 A C 0.352 177.975 177.584 0.066 0.000 1.193 520 A CA 0.196 52.247 52.037 0.022 0.000 0.794 520 A CB -0.581 18.415 19.000 -0.007 0.000 0.794 520 A HN 0.669 nan 8.150 nan 0.000 0.481 521 H N -0.340 118.806 119.070 0.126 0.000 2.565 521 H HA 0.249 4.808 4.556 0.005 0.000 0.231 521 H C 1.078 176.485 175.328 0.132 0.000 1.692 521 H CA -0.129 55.977 56.048 0.097 0.000 1.269 521 H CB 0.088 29.888 29.762 0.064 0.000 1.615 521 H HN 0.120 nan 8.280 nan 0.000 0.554 522 V N 2.200 122.258 119.914 0.240 0.000 2.649 522 V HA -0.182 3.941 4.120 0.005 0.000 0.248 522 V C 2.074 178.252 176.094 0.140 0.000 1.054 522 V CA 1.271 63.717 62.300 0.243 0.000 1.073 522 V CB -0.312 31.707 31.823 0.326 0.000 0.699 522 V HN 0.473 nan 8.190 nan 0.000 0.463 523 V N -0.269 119.697 119.914 0.086 0.000 2.428 523 V HA -0.305 3.819 4.120 0.005 0.000 0.255 523 V C 2.359 178.433 176.094 -0.034 0.000 1.080 523 V CA 2.619 64.915 62.300 -0.006 0.000 1.083 523 V CB -1.346 30.480 31.823 0.004 0.000 0.665 523 V HN 0.683 nan 8.190 nan 0.000 0.461 524 D N 1.813 122.233 120.400 0.034 0.000 2.084 524 D HA -0.165 4.478 4.640 0.005 0.000 0.199 524 D C 1.953 178.194 176.300 -0.097 0.000 0.981 524 D CA 1.780 55.792 54.000 0.020 0.000 0.841 524 D CB -0.273 40.615 40.800 0.146 0.000 0.997 524 D HN 0.729 nan 8.370 nan 0.000 0.454 525 E N 0.544 120.664 120.200 -0.134 0.000 2.511 525 E HA -0.004 4.349 4.350 0.005 0.000 0.196 525 E C 2.104 178.641 176.600 -0.104 0.000 1.066 525 E CA 0.419 56.586 56.400 -0.388 0.000 0.871 525 E CB -0.892 28.476 29.700 -0.553 0.000 0.863 525 E HN 0.643 nan 8.360 nan 0.000 0.520 526 I N -1.923 118.611 120.570 -0.061 0.000 2.333 526 I HA -0.091 4.082 4.170 0.005 0.000 0.246 526 I C 2.149 178.147 176.117 -0.198 0.000 1.106 526 I CA 0.558 61.767 61.300 -0.151 0.000 1.411 526 I CB -0.667 36.992 38.000 -0.569 0.000 1.082 526 I HN 0.242 nan 8.210 nan 0.000 0.420 527 C N 1.734 120.897 119.300 -0.229 0.000 2.448 527 C HA -0.120 4.343 4.460 0.005 0.000 0.280 527 C C 2.537 177.477 174.990 -0.082 0.000 1.398 527 C CA 1.166 60.128 59.018 -0.092 0.000 1.774 527 C CB -1.350 26.340 27.740 -0.084 0.000 1.888 527 C HN 0.621 nan 8.230 nan 0.000 0.519 528 D N 0.291 120.589 120.400 -0.171 0.000 2.103 528 D HA -0.127 4.516 4.640 0.005 0.000 0.199 528 D C 2.048 178.232 176.300 -0.194 0.000 0.978 528 D CA 1.295 55.145 54.000 -0.249 0.000 0.829 528 D CB -0.359 40.091 40.800 -0.584 0.000 0.981 528 D HN 0.616 nan 8.370 nan 0.000 0.464 529 I N 0.674 121.151 120.570 -0.155 0.000 2.394 529 I HA -0.185 3.988 4.170 0.005 0.000 0.251 529 I C 2.550 178.617 176.117 -0.084 0.000 1.136 529 I CA 0.435 61.665 61.300 -0.116 0.000 1.425 529 I CB -0.028 37.922 38.000 -0.084 0.000 1.079 529 I HN 0.049 nan 8.210 nan 0.000 0.425 530 L N 0.913 122.119 121.223 -0.027 0.000 2.017 530 L HA -0.248 4.096 4.340 0.005 0.000 0.208 530 L C 2.755 179.606 176.870 -0.031 0.000 1.073 530 L CA 1.531 56.362 54.840 -0.014 0.000 0.745 530 L CB -0.402 41.701 42.059 0.074 0.000 0.894 530 L HN 0.149 nan 8.230 nan 0.000 0.432 531 R N -0.862 119.621 120.500 -0.029 0.000 2.096 531 R HA -0.180 4.164 4.340 0.005 0.000 0.240 531 R C 2.099 178.378 176.300 -0.034 0.000 1.139 531 R CA 2.209 58.292 56.100 -0.028 0.000 0.952 531 R CB -0.954 29.329 30.300 -0.030 0.000 0.854 531 R HN 0.435 nan 8.270 nan 0.000 0.436 532 T N 0.038 114.563 114.554 -0.049 0.000 2.788 532 T HA -0.109 4.244 4.350 0.005 0.000 0.268 532 T C 1.810 176.487 174.700 -0.039 0.000 1.044 532 T CA 1.779 63.853 62.100 -0.043 0.000 1.139 532 T CB -0.241 68.591 68.868 -0.059 0.000 0.867 532 T HN 0.341 nan 8.240 nan 0.000 0.454 533 T N 1.730 116.253 114.554 -0.051 0.000 2.857 533 T HA -0.022 4.331 4.350 0.005 0.000 0.266 533 T C 2.191 176.870 174.700 -0.036 0.000 1.048 533 T CA 0.577 62.649 62.100 -0.047 0.000 1.139 533 T CB -0.438 68.389 68.868 -0.069 0.000 0.874 533 T HN 0.150 nan 8.240 nan 0.000 0.455 534 V N 1.794 121.688 119.914 -0.034 0.000 2.407 534 V HA -0.212 3.911 4.120 0.005 0.000 0.248 534 V C 2.492 178.576 176.094 -0.018 0.000 1.055 534 V CA 1.678 63.963 62.300 -0.026 0.000 1.049 534 V CB -0.621 31.188 31.823 -0.023 0.000 0.662 534 V HN 0.557 nan 8.190 nan 0.000 0.455 535 Q N -1.084 118.707 119.800 -0.016 0.000 2.311 535 Q HA -0.114 4.229 4.340 0.005 0.000 0.203 535 Q C 2.210 178.206 176.000 -0.006 0.000 0.954 535 Q CA 0.740 56.538 55.803 -0.009 0.000 0.885 535 Q CB -0.001 28.734 28.738 -0.006 0.000 0.963 535 Q HN 0.614 nan 8.270 nan 0.000 0.471 536 E N 0.872 121.067 120.200 -0.009 0.000 2.008 536 E HA -0.138 4.215 4.350 0.005 0.000 0.191 536 E C 2.030 178.628 176.600 -0.004 0.000 0.986 536 E CA 0.979 57.376 56.400 -0.004 0.000 0.807 536 E CB -0.201 29.495 29.700 -0.006 0.000 0.766 536 E HN 0.299 nan 8.360 nan 0.000 0.450 537 L N 0.009 121.227 121.223 -0.008 0.000 2.349 537 L HA -0.038 4.305 4.340 0.005 0.000 0.220 537 L C 1.240 178.106 176.870 -0.007 0.000 1.130 537 L CA 1.425 56.260 54.840 -0.008 0.000 0.791 537 L CB -0.777 41.274 42.059 -0.014 0.000 0.918 537 L HN -0.160 nan 8.230 nan 0.000 0.444 538 K N 0.510 120.906 120.400 -0.006 0.000 3.173 538 K HA 0.350 4.673 4.320 0.005 0.000 0.255 538 K C -0.379 176.220 176.600 -0.001 0.000 1.235 538 K CA -0.026 56.258 56.287 -0.004 0.000 1.250 538 K CB -0.034 32.463 32.500 -0.005 0.000 1.382 538 K HN 0.258 nan 8.250 nan 0.000 0.421 539 S N 1.140 116.841 115.700 0.000 0.000 2.750 539 S HA 0.185 4.659 4.470 0.005 0.000 0.276 539 S C -0.505 174.097 174.600 0.004 0.000 1.165 539 S CA -0.984 57.218 58.200 0.003 0.000 1.047 539 S CB 1.637 64.840 63.200 0.006 0.000 1.056 539 S HN 0.168 nan 8.310 nan 0.000 0.481 565 V N 1.506 121.417 119.914 -0.005 0.000 2.390 565 V HA 0.391 4.514 4.120 0.005 0.000 0.260 565 V C 1.373 177.465 176.094 -0.003 0.000 1.043 565 V CA 0.797 63.093 62.300 -0.007 0.000 1.047 565 V CB 0.742 32.562 31.823 -0.006 0.000 1.066 565 V HN 1.229 nan 8.190 nan 0.000 0.481 566 A N 3.076 125.892 122.820 -0.006 0.000 2.370 566 A HA 0.082 4.405 4.320 0.005 0.000 0.238 566 A C 1.676 179.259 177.584 -0.001 0.000 1.289 566 A CA 0.339 52.376 52.037 0.000 0.000 0.885 566 A CB -0.298 18.701 19.000 -0.002 0.000 0.961 566 A HN 0.812 nan 8.150 nan 0.000 0.499 567 D N 0.630 121.025 120.400 -0.009 0.000 2.149 567 D HA -0.110 4.533 4.640 0.005 0.000 0.201 567 D C 1.649 177.947 176.300 -0.003 0.000 0.972 567 D CA 1.272 55.263 54.000 -0.016 0.000 0.835 567 D CB -0.004 40.781 40.800 -0.025 0.000 0.966 567 D HN 0.447 nan 8.370 nan 0.000 0.476 568 K N -0.199 120.204 120.400 0.005 0.000 2.365 568 K HA 0.018 4.342 4.320 0.005 0.000 0.199 568 K C 2.031 178.649 176.600 0.030 0.000 1.045 568 K CA 0.149 56.443 56.287 0.012 0.000 0.962 568 K CB 0.250 32.756 32.500 0.010 0.000 0.759 568 K HN 0.229 nan 8.250 nan 0.000 0.469 569 L N 0.860 122.108 121.223 0.043 0.000 2.162 569 L HA -0.007 4.336 4.340 0.005 0.000 0.205 569 L C 1.995 178.938 176.870 0.122 0.000 1.086 569 L CA 0.712 55.602 54.840 0.083 0.000 0.778 569 L CB 0.051 42.162 42.059 0.086 0.000 0.928 569 L HN 0.115 nan 8.230 nan 0.000 0.446 570 I N -0.811 119.805 120.570 0.078 0.000 2.208 570 I HA -0.280 3.893 4.170 0.005 0.000 0.245 570 I C 2.323 178.499 176.117 0.097 0.000 1.097 570 I CA 1.098 62.446 61.300 0.081 0.000 1.363 570 I CB -0.304 37.709 38.000 0.022 0.000 1.051 570 I HN 0.092 nan 8.210 nan 0.000 0.413 571 V N 1.180 121.130 119.914 0.061 0.000 2.594 571 V HA -0.209 3.914 4.120 0.005 0.000 0.253 571 V C 2.571 178.700 176.094 0.059 0.000 1.069 571 V CA 1.953 64.284 62.300 0.051 0.000 1.082 571 V CB -1.457 30.382 31.823 0.027 0.000 0.680 571 V HN 0.581 nan 8.190 nan 0.000 0.469 572 G N -0.619 108.218 108.800 0.062 0.000 2.433 572 G HA2 -0.236 3.727 3.960 0.005 0.000 0.216 572 G HA3 -0.236 3.727 3.960 0.005 0.000 0.216 572 G C 1.338 176.199 174.900 -0.064 0.000 1.186 572 G CA 0.635 45.727 45.100 -0.013 0.000 0.779 572 G HN 0.503 nan 8.290 nan 0.000 0.543 573 F N 0.462 120.419 119.950 0.012 0.000 2.802 573 F HA 0.312 4.843 4.527 0.005 0.000 0.300 573 F C 2.245 178.050 175.800 0.009 0.000 1.168 573 F CA 0.123 58.127 58.000 0.006 0.000 1.433 573 F CB 0.193 39.193 39.000 -0.000 0.000 1.115 573 F HN 0.034 nan 8.300 nan 0.000 0.582 574 L N -0.818 120.498 121.223 0.155 0.000 2.168 574 L HA -0.087 4.256 4.340 0.005 0.000 0.203 574 L C 1.679 178.640 176.870 0.152 0.000 1.078 574 L CA 0.756 55.675 54.840 0.132 0.000 0.780 574 L CB -0.365 41.762 42.059 0.113 0.000 0.939 574 L HN -0.068 nan 8.230 nan 0.000 0.451 575 D N 0.616 121.080 120.400 0.108 0.000 2.269 575 D HA -0.090 4.554 4.640 0.005 0.000 0.208 575 D C 1.968 178.331 176.300 0.105 0.000 0.963 575 D CA 1.074 55.147 54.000 0.122 0.000 0.864 575 D CB 0.061 40.888 40.800 0.046 0.000 0.936 575 D HN 0.231 nan 8.370 nan 0.000 0.505 576 A N 0.076 122.902 122.820 0.011 0.000 2.235 576 A HA 0.068 4.391 4.320 0.005 0.000 0.208 576 A C 1.737 179.288 177.584 -0.055 0.000 1.172 576 A CA 0.147 52.154 52.037 -0.050 0.000 0.786 576 A CB -0.514 18.385 19.000 -0.169 0.000 0.804 576 A HN 0.208 nan 8.150 nan 0.000 0.479 577 L N -1.350 119.815 121.223 -0.097 0.000 2.612 577 L HA 0.130 4.473 4.340 0.005 0.000 0.230 577 L C -0.599 175.810 176.870 -0.768 0.000 1.140 577 L CA 0.238 54.834 54.840 -0.408 0.000 0.896 577 L CB -0.160 41.587 42.059 -0.520 0.000 1.065 577 L HN 0.482 nan 8.230 nan 0.000 0.447 578 Y N -0.474 119.826 120.300 -0.000 0.000 2.517 578 Y HA 0.402 4.955 4.550 0.005 0.000 0.346 578 Y C -0.051 175.846 175.900 -0.006 0.000 1.113 578 Y CA -0.902 57.198 58.100 -0.001 0.000 1.295 578 Y CB 0.509 38.969 38.460 -0.000 0.000 1.094 578 Y HN -0.153 nan 8.280 nan 0.000 0.608 579 K N 0.000 120.446 120.400 0.076 0.000 2.780 579 K HA 0.000 4.323 4.320 0.005 0.000 0.191 579 K CA 0.000 56.315 56.287 0.047 0.000 0.838 579 K CB 0.000 32.507 32.500 0.012 0.000 1.064 579 K HN 0.000 nan 8.250 nan 0.000 0.543