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 3k8s_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.602 176.600 0.004 0.000 1.382 207 E CA 0.000 56.402 56.400 0.003 0.000 0.976 207 E CB 0.000 29.702 29.700 0.003 0.000 0.812 208 S N 0.835 116.536 115.700 0.001 0.000 2.359 208 S HA -0.253 4.205 4.470 -0.021 0.000 0.223 208 S C 2.062 176.667 174.600 0.008 0.000 1.039 208 S CA 1.595 59.796 58.200 0.001 0.000 1.042 208 S CB -0.331 62.868 63.200 -0.002 0.000 0.915 208 S HN 0.475 nan 8.310 nan 0.000 0.439 209 A N 1.977 124.802 122.820 0.009 0.000 1.997 209 A HA -0.247 4.060 4.320 -0.021 0.000 0.221 209 A C 1.839 179.434 177.584 0.018 0.000 1.172 209 A CA 1.986 54.032 52.037 0.014 0.000 0.645 209 A CB -0.689 18.317 19.000 0.011 0.000 0.813 209 A HN 0.445 nan 8.150 nan 0.000 0.454 210 D N -0.291 120.119 120.400 0.016 0.000 2.103 210 D HA -0.037 4.591 4.640 -0.021 0.000 0.199 210 D C 1.951 178.269 176.300 0.030 0.000 0.978 210 D CA 1.003 55.015 54.000 0.020 0.000 0.829 210 D CB -0.258 40.552 40.800 0.015 0.000 0.981 210 D HN 0.466 nan 8.370 nan 0.000 0.464 211 L N 0.624 121.864 121.223 0.027 0.000 2.217 211 L HA -0.055 4.272 4.340 -0.021 0.000 0.211 211 L C 2.449 179.345 176.870 0.043 0.000 1.107 211 L CA 0.591 55.451 54.840 0.034 0.000 0.783 211 L CB -0.036 42.033 42.059 0.017 0.000 0.919 211 L HN -0.111 nan 8.230 nan 0.000 0.442 212 R N 0.015 120.537 120.500 0.037 0.000 2.100 212 R HA 0.074 4.402 4.340 -0.021 0.000 0.220 212 R C 2.279 178.617 176.300 0.064 0.000 1.091 212 R CA 1.198 57.324 56.100 0.044 0.000 0.986 212 R CB -0.618 29.700 30.300 0.031 0.000 0.888 212 R HN 0.262 nan 8.270 nan 0.000 0.444 213 A N 1.249 124.105 122.820 0.060 0.000 1.969 213 A HA -0.107 4.200 4.320 -0.021 0.000 0.218 213 A C 2.119 179.767 177.584 0.107 0.000 1.169 213 A CA 0.876 52.956 52.037 0.072 0.000 0.635 213 A CB -0.371 18.656 19.000 0.045 0.000 0.810 213 A HN 0.196 nan 8.150 nan 0.000 0.445 214 L N -0.168 121.115 121.223 0.101 0.000 2.027 214 L HA 0.017 4.345 4.340 -0.021 0.000 0.206 214 L C 2.604 179.580 176.870 0.176 0.000 1.074 214 L CA 2.199 57.124 54.840 0.142 0.000 0.745 214 L CB -0.945 41.179 42.059 0.108 0.000 0.898 214 L HN 0.305 nan 8.230 nan 0.000 0.433 215 A N -0.315 122.585 122.820 0.133 0.000 1.908 215 A HA -0.294 4.014 4.320 -0.021 0.000 0.218 215 A C 2.472 180.160 177.584 0.174 0.000 1.181 215 A CA 2.106 54.222 52.037 0.132 0.000 0.627 215 A CB -0.733 18.319 19.000 0.086 0.000 0.818 215 A HN 0.547 nan 8.150 nan 0.000 0.445 216 K N -1.228 119.275 120.400 0.172 0.000 2.103 216 K HA -0.279 4.029 4.320 -0.021 0.000 0.207 216 K C 2.023 178.757 176.600 0.224 0.000 1.048 216 K CA 1.976 58.382 56.287 0.199 0.000 0.930 216 K CB -0.304 32.286 32.500 0.149 0.000 0.716 216 K HN 0.703 nan 8.250 nan 0.000 0.444 217 H N 0.440 119.580 119.070 0.117 0.000 2.363 217 H HA 0.010 4.553 4.556 -0.021 0.000 0.301 217 H C 1.826 177.236 175.328 0.136 0.000 1.074 217 H CA 1.659 57.765 56.048 0.096 0.000 1.354 217 H CB -0.129 29.669 29.762 0.061 0.000 1.397 217 H HN 0.137 nan 8.280 nan 0.000 0.516 218 L N -0.735 120.493 121.223 0.009 0.000 2.093 218 L HA -0.162 4.166 4.340 -0.021 0.000 0.208 218 L C 2.179 179.213 176.870 0.274 0.000 1.085 218 L CA 1.188 56.062 54.840 0.057 0.000 0.755 218 L CB -0.603 41.574 42.059 0.196 0.000 0.904 218 L HN 0.322 nan 8.230 nan 0.000 0.435 219 Y N 1.283 121.642 120.300 0.100 0.000 2.224 219 Y HA -0.292 4.247 4.550 -0.019 0.000 0.289 219 Y C 2.216 178.221 175.900 0.174 0.000 1.146 219 Y CA 1.647 59.815 58.100 0.113 0.000 1.182 219 Y CB -0.439 38.060 38.460 0.066 0.000 0.983 219 Y HN 0.289 nan 8.280 nan 0.000 0.524 220 D N -1.032 119.389 120.400 0.036 0.000 2.097 220 D HA -0.149 4.478 4.640 -0.021 0.000 0.197 220 D C 2.094 178.381 176.300 -0.021 0.000 0.984 220 D CA 1.914 55.870 54.000 -0.072 0.000 0.826 220 D CB -0.053 40.741 40.800 -0.010 0.000 0.973 220 D HN 0.295 nan 8.370 nan 0.000 0.460 221 S N -1.047 114.650 115.700 -0.005 0.000 2.383 221 S HA -0.158 4.300 4.470 -0.021 0.000 0.227 221 S C 1.764 176.485 174.600 0.203 0.000 1.026 221 S CA 0.840 59.049 58.200 0.015 0.000 0.981 221 S CB -0.691 62.418 63.200 -0.153 0.000 0.818 221 S HN 0.469 nan 8.310 nan 0.000 0.472 222 Y N 2.302 122.765 120.300 0.271 0.000 2.165 222 Y HA -0.152 4.386 4.550 -0.020 0.000 0.286 222 Y C 1.932 177.901 175.900 0.115 0.000 1.155 222 Y CA 1.293 59.531 58.100 0.231 0.000 1.164 222 Y CB -0.250 38.367 38.460 0.261 0.000 0.978 222 Y HN 0.109 nan 8.280 nan 0.000 0.513 223 I N 0.842 121.495 120.570 0.139 0.000 2.252 223 I HA -0.257 3.901 4.170 -0.021 0.000 0.245 223 I C 1.965 178.020 176.117 -0.104 0.000 1.102 223 I CA 1.581 62.866 61.300 -0.025 0.000 1.385 223 I CB -1.108 36.820 38.000 -0.121 0.000 1.064 223 I HN 0.314 nan 8.210 nan 0.000 0.414 224 K N 0.124 120.461 120.400 -0.104 0.000 2.365 224 K HA 0.004 4.311 4.320 -0.021 0.000 0.199 224 K C 1.973 178.446 176.600 -0.211 0.000 1.045 224 K CA 0.842 57.053 56.287 -0.125 0.000 0.962 224 K CB 0.061 32.506 32.500 -0.092 0.000 0.759 224 K HN 0.159 nan 8.250 nan 0.000 0.469 225 S N 0.010 115.491 115.700 -0.365 0.000 2.497 225 S HA 0.160 4.618 4.470 -0.021 0.000 0.221 225 S C -0.127 173.966 174.600 -0.844 0.000 1.037 225 S CA 0.038 57.842 58.200 -0.660 0.000 0.920 225 S CB 0.284 62.916 63.200 -0.945 0.000 0.800 225 S HN 0.074 nan 8.310 nan 0.000 0.505 226 F N 1.625 121.408 119.950 -0.278 0.000 2.434 226 F HA 0.436 4.950 4.527 -0.021 0.000 0.367 226 F C -2.094 173.569 175.800 -0.229 0.000 1.093 226 F CA -2.613 55.198 58.000 -0.314 0.000 1.085 226 F CB 0.866 39.536 39.000 -0.549 0.000 1.322 226 F HN -0.096 nan 8.300 nan 0.000 0.452 227 P HA -0.193 nan 4.420 nan 0.000 0.215 227 P C 0.360 177.667 177.300 0.013 0.000 1.157 227 P CA 1.060 64.156 63.100 -0.008 0.000 0.874 227 P CB 0.343 32.038 31.700 -0.008 0.000 0.790 228 L N 0.973 122.208 121.223 0.021 0.000 2.315 228 L HA 0.229 4.556 4.340 -0.021 0.000 0.278 228 L C 0.434 177.317 176.870 0.022 0.000 1.088 228 L CA -0.428 54.427 54.840 0.026 0.000 0.899 228 L CB -0.880 41.195 42.059 0.025 0.000 1.277 228 L HN -0.037 nan 8.230 nan 0.000 0.431 229 T N -0.003 114.581 114.554 0.051 0.000 2.816 229 T HA 0.194 4.532 4.350 -0.021 0.000 0.282 229 T C 1.161 175.933 174.700 0.119 0.000 0.993 229 T CA -0.332 61.831 62.100 0.105 0.000 0.994 229 T CB 1.028 70.007 68.868 0.186 0.000 1.025 229 T HN 0.580 nan 8.240 nan 0.000 0.529 230 K N 0.325 120.824 120.400 0.165 0.000 2.026 230 K HA -0.072 4.236 4.320 -0.021 0.000 0.208 230 K C 2.535 179.201 176.600 0.111 0.000 1.048 230 K CA 1.202 57.568 56.287 0.130 0.000 0.929 230 K CB -0.919 31.664 32.500 0.137 0.000 0.713 230 K HN 0.730 nan 8.250 nan 0.000 0.439 231 A N 1.712 124.608 122.820 0.126 0.000 1.927 231 A HA -0.273 4.034 4.320 -0.021 0.000 0.220 231 A C 2.069 179.702 177.584 0.082 0.000 1.185 231 A CA 2.142 54.239 52.037 0.100 0.000 0.639 231 A CB -0.558 18.513 19.000 0.119 0.000 0.820 231 A HN 0.421 nan 8.150 nan 0.000 0.451 232 K N -0.680 119.771 120.400 0.085 0.000 2.025 232 K HA -0.001 4.306 4.320 -0.021 0.000 0.207 232 K C 2.221 178.861 176.600 0.066 0.000 1.049 232 K CA 1.101 57.429 56.287 0.068 0.000 0.933 232 K CB -0.346 32.192 32.500 0.064 0.000 0.714 232 K HN 0.358 nan 8.250 nan 0.000 0.438 233 A N 1.709 124.574 122.820 0.076 0.000 1.908 233 A HA -0.168 4.140 4.320 -0.021 0.000 0.218 233 A C 2.046 179.677 177.584 0.078 0.000 1.181 233 A CA 1.322 53.409 52.037 0.083 0.000 0.627 233 A CB -0.447 18.608 19.000 0.091 0.000 0.818 233 A HN 0.230 nan 8.150 nan 0.000 0.445 234 R N -0.326 120.216 120.500 0.070 0.000 2.092 234 R HA -0.011 4.316 4.340 -0.021 0.000 0.231 234 R C 2.412 178.735 176.300 0.039 0.000 1.119 234 R CA 1.363 57.497 56.100 0.056 0.000 0.970 234 R CB -1.391 28.940 30.300 0.051 0.000 0.864 234 R HN 0.532 nan 8.270 nan 0.000 0.440 235 A N 1.403 124.247 122.820 0.040 0.000 1.908 235 A HA -0.126 4.182 4.320 -0.021 0.000 0.218 235 A C 2.306 179.902 177.584 0.020 0.000 1.181 235 A CA 1.363 53.417 52.037 0.028 0.000 0.627 235 A CB -0.532 18.487 19.000 0.033 0.000 0.818 235 A HN 0.215 nan 8.150 nan 0.000 0.445 236 I N -0.725 119.863 120.570 0.030 0.000 2.315 236 I HA -0.189 3.969 4.170 -0.021 0.000 0.248 236 I C 2.163 178.276 176.117 -0.006 0.000 1.117 236 I CA 0.908 62.221 61.300 0.021 0.000 1.404 236 I CB -0.271 37.758 38.000 0.047 0.000 1.071 236 I HN 0.253 nan 8.210 nan 0.000 0.419 237 L N 0.273 121.501 121.223 0.008 0.000 2.313 237 L HA -0.094 4.234 4.340 -0.021 0.000 0.214 237 L C 2.579 179.420 176.870 -0.048 0.000 1.119 237 L CA 1.149 55.973 54.840 -0.026 0.000 0.809 237 L CB -0.618 41.468 42.059 0.044 0.000 0.933 237 L HN 0.437 nan 8.230 nan 0.000 0.449 238 T N -3.344 111.197 114.554 -0.023 0.000 2.824 238 T HA 0.131 4.468 4.350 -0.021 0.000 0.238 238 T C 1.296 175.972 174.700 -0.039 0.000 1.067 238 T CA 0.780 62.864 62.100 -0.026 0.000 1.286 238 T CB -0.255 68.608 68.868 -0.009 0.000 0.980 238 T HN 0.220 nan 8.240 nan 0.000 0.414 239 G N -0.227 108.557 108.800 -0.028 0.000 4.983 239 G HA2 0.166 4.114 3.960 -0.021 0.000 0.209 239 G HA3 0.166 4.114 3.960 -0.021 0.000 0.209 239 G C 0.819 175.707 174.900 -0.019 0.000 0.863 239 G CA -0.021 45.060 45.100 -0.031 0.000 0.793 239 G HN 0.284 nan 8.290 nan 0.000 0.341 240 K N 0.881 121.275 120.400 -0.010 0.000 2.074 240 K HA -0.056 4.251 4.320 -0.021 0.000 0.209 240 K C 1.464 178.061 176.600 -0.006 0.000 1.048 240 K CA 1.627 57.912 56.287 -0.003 0.000 0.926 240 K CB -0.622 31.882 32.500 0.005 0.000 0.713 240 K HN 0.429 nan 8.250 nan 0.000 0.444 241 T N -1.243 113.306 114.554 -0.009 0.000 0.543 241 T HA -0.352 3.985 4.350 -0.021 0.000 0.774 241 T C 0.712 175.411 174.700 -0.002 0.000 0.992 241 T CA 3.067 65.160 62.100 -0.011 0.000 4.076 241 T CB -0.958 67.897 68.868 -0.022 0.000 2.302 241 T HN 0.664 nan 8.240 nan 0.000 0.398 242 T N -0.279 114.274 114.554 -0.001 0.000 13.429 242 T HA -0.327 4.011 4.350 -0.021 0.000 0.419 242 T C 0.974 175.681 174.700 0.012 0.000 1.442 242 T CA 2.389 64.492 62.100 0.005 0.000 2.357 242 T CB -1.787 67.083 68.868 0.003 0.000 2.797 242 T HN 0.997 nan 8.240 nan 0.000 0.566 243 D N 0.943 121.350 120.400 0.012 0.000 2.183 243 D HA 0.075 4.703 4.640 -0.021 0.000 0.205 243 D C 1.724 178.037 176.300 0.022 0.000 0.962 243 D CA 1.128 55.138 54.000 0.016 0.000 0.849 243 D CB 0.019 40.828 40.800 0.014 0.000 0.978 243 D HN 0.602 nan 8.370 nan 0.000 0.488 244 K N -0.292 120.120 120.400 0.020 0.000 2.358 244 K HA 0.213 4.520 4.320 -0.021 0.000 0.200 244 K C 0.301 176.917 176.600 0.027 0.000 1.030 244 K CA -0.193 56.110 56.287 0.026 0.000 1.097 244 K CB 0.885 33.399 32.500 0.024 0.000 0.862 244 K HN -0.128 nan 8.250 nan 0.000 0.534 245 S N 3.469 119.180 115.700 0.019 0.000 2.575 245 S HA 0.033 4.491 4.470 -0.021 0.000 0.295 245 S C -1.945 172.679 174.600 0.041 0.000 1.267 245 S CA -1.038 57.169 58.200 0.012 0.000 1.074 245 S CB 0.220 63.424 63.200 0.007 0.000 0.829 245 S HN 0.133 nan 8.310 nan 0.000 0.497 246 P HA 0.328 nan 4.420 nan 0.000 0.287 246 P C -0.946 176.423 177.300 0.116 0.000 1.270 246 P CA -0.738 62.420 63.100 0.096 0.000 0.844 246 P CB 0.664 32.422 31.700 0.095 0.000 1.068 247 F N 2.265 122.259 119.950 0.073 0.000 2.396 247 F HA 0.315 4.829 4.527 -0.020 0.000 0.343 247 F C -0.437 175.443 175.800 0.133 0.000 1.104 247 F CA -0.158 57.889 58.000 0.078 0.000 1.161 247 F CB 0.886 39.923 39.000 0.061 0.000 1.146 247 F HN 0.012 nan 8.300 nan 0.000 0.522 248 V N 7.350 126.920 119.914 -0.574 0.000 2.532 248 V HA 0.385 4.493 4.120 -0.021 0.000 0.295 248 V C 0.005 176.047 176.094 -0.087 0.000 1.041 248 V CA -0.790 61.423 62.300 -0.144 0.000 0.926 248 V CB 1.678 33.448 31.823 -0.089 0.000 0.992 248 V HN 0.573 nan 8.190 nan 0.000 0.457 249 I N 4.989 125.643 120.570 0.141 0.000 2.410 249 I HA 0.351 4.509 4.170 -0.021 0.000 0.286 249 I C -0.133 175.957 176.117 -0.044 0.000 1.009 249 I CA -0.319 60.979 61.300 -0.003 0.000 1.111 249 I CB 1.265 39.218 38.000 -0.078 0.000 1.262 249 I HN 0.888 nan 8.210 nan 0.000 0.443 250 Y N 3.066 123.202 120.300 -0.273 0.000 2.540 250 Y HA 0.427 4.965 4.550 -0.020 0.000 0.257 250 Y C -0.387 175.412 175.900 -0.168 0.000 1.090 250 Y CA -0.764 57.248 58.100 -0.146 0.000 1.242 250 Y CB 0.373 38.810 38.460 -0.037 0.000 1.325 250 Y HN 0.499 nan 8.280 nan 0.000 0.544 251 D N -1.312 118.525 120.400 -0.940 0.000 2.665 251 D HA 0.165 4.793 4.640 -0.021 0.000 0.287 251 D C 0.266 176.245 176.300 -0.534 0.000 1.266 251 D CA -0.725 52.956 54.000 -0.532 0.000 0.830 251 D CB 0.578 41.121 40.800 -0.428 0.000 1.356 251 D HN -0.092 nan 8.370 nan 0.000 0.437 252 M N 0.646 120.197 119.600 -0.082 0.000 2.202 252 M HA 0.017 4.484 4.480 -0.021 0.000 0.262 252 M C 1.330 177.565 176.300 -0.108 0.000 1.063 252 M CA 1.572 56.868 55.300 -0.007 0.000 1.097 252 M CB -1.115 31.536 32.600 0.085 0.000 1.382 252 M HN 0.484 nan 8.290 nan 0.000 0.413 253 N N -0.612 117.992 118.700 -0.159 0.000 2.006 253 N HA -0.175 4.553 4.740 -0.021 0.000 0.196 253 N C 1.598 177.034 175.510 -0.124 0.000 1.057 253 N CA 1.890 54.866 53.050 -0.123 0.000 0.853 253 N CB -0.355 38.058 38.487 -0.123 0.000 1.051 253 N HN 0.398 nan 8.380 nan 0.000 0.423 254 S N 1.283 116.841 115.700 -0.237 0.000 2.419 254 S HA -0.136 4.322 4.470 -0.021 0.000 0.235 254 S C 1.992 176.607 174.600 0.025 0.000 1.019 254 S CA 0.684 58.858 58.200 -0.043 0.000 0.982 254 S CB -0.604 62.490 63.200 -0.176 0.000 0.789 254 S HN 0.319 nan 8.310 nan 0.000 0.490 255 L N 0.449 121.566 121.223 -0.177 0.000 2.046 255 L HA 0.004 4.332 4.340 -0.021 0.000 0.208 255 L C 2.702 179.544 176.870 -0.046 0.000 1.077 255 L CA 1.811 56.577 54.840 -0.124 0.000 0.747 255 L CB -0.307 41.647 42.059 -0.175 0.000 0.896 255 L HN 0.383 nan 8.230 nan 0.000 0.432 256 M N -0.846 118.726 119.600 -0.047 0.000 2.099 256 M HA -0.243 4.225 4.480 -0.021 0.000 0.262 256 M C 2.266 178.529 176.300 -0.061 0.000 1.067 256 M CA 1.963 57.239 55.300 -0.039 0.000 1.124 256 M CB -0.040 32.543 32.600 -0.027 0.000 1.353 256 M HN 0.301 nan 8.290 nan 0.000 0.410 257 M N -0.688 118.885 119.600 -0.045 0.000 2.358 257 M HA -0.089 4.378 4.480 -0.021 0.000 0.264 257 M C 1.612 177.737 176.300 -0.292 0.000 1.064 257 M CA 1.384 56.634 55.300 -0.084 0.000 1.093 257 M CB -0.659 31.968 32.600 0.045 0.000 1.401 257 M HN 0.485 nan 8.290 nan 0.000 0.440 258 G N -0.125 108.487 108.800 -0.314 0.000 3.314 258 G HA2 0.029 3.976 3.960 -0.021 0.000 0.238 258 G HA3 0.029 3.976 3.960 -0.021 0.000 0.238 258 G C 0.485 175.229 174.900 -0.259 0.000 1.184 258 G CA -0.242 44.525 45.100 -0.554 0.000 0.806 258 G HN 0.451 nan 8.290 nan 0.000 0.536 259 E N 2.131 122.228 120.200 -0.171 0.000 2.330 259 E HA 0.055 4.392 4.350 -0.021 0.000 0.210 259 E C -0.540 175.993 176.600 -0.110 0.000 1.256 259 E CA 0.057 56.394 56.400 -0.105 0.000 1.346 259 E CB -0.034 29.624 29.700 -0.070 0.000 1.308 259 E HN 0.619 nan 8.360 nan 0.000 0.441 260 D N 0.656 120.967 120.400 -0.149 0.000 2.328 260 D HA 0.276 4.904 4.640 -0.021 0.000 0.243 260 D C -0.335 175.889 176.300 -0.127 0.000 1.324 260 D CA -0.453 53.473 54.000 -0.124 0.000 0.966 260 D CB 0.932 41.657 40.800 -0.126 0.000 1.324 260 D HN -0.114 nan 8.370 nan 0.000 0.549 276 E N -0.171 120.006 120.200 -0.038 0.000 2.359 276 E HA 0.335 4.673 4.350 -0.021 0.000 0.255 276 E C 0.846 177.406 176.600 -0.067 0.000 1.191 276 E CA -0.710 55.662 56.400 -0.047 0.000 0.952 276 E CB 0.819 30.485 29.700 -0.056 0.000 1.152 276 E HN 0.167 nan 8.360 nan 0.000 0.496 277 V N 0.888 120.768 119.914 -0.056 0.000 2.220 277 V HA -0.305 3.802 4.120 -0.021 0.000 0.246 277 V C 2.288 178.306 176.094 -0.126 0.000 1.049 277 V CA 3.042 65.317 62.300 -0.041 0.000 1.003 277 V CB -1.030 30.802 31.823 0.015 0.000 0.634 277 V HN 0.845 nan 8.190 nan 0.000 0.444 278 A N 0.176 122.843 122.820 -0.254 0.000 1.927 278 A HA -0.210 4.098 4.320 -0.021 0.000 0.220 278 A C 2.149 179.332 177.584 -0.668 0.000 1.185 278 A CA 2.370 54.091 52.037 -0.525 0.000 0.639 278 A CB -0.683 17.831 19.000 -0.811 0.000 0.820 278 A HN 0.602 nan 8.150 nan 0.000 0.451 279 I N -0.797 119.460 120.570 -0.522 0.000 2.315 279 I HA -0.172 3.986 4.170 -0.021 0.000 0.248 279 I C 2.561 178.655 176.117 -0.039 0.000 1.117 279 I CA 1.378 62.513 61.300 -0.274 0.000 1.404 279 I CB -1.237 36.685 38.000 -0.129 0.000 1.071 279 I HN 0.370 nan 8.210 nan 0.000 0.419 280 R N 0.567 121.038 120.500 -0.048 0.000 2.075 280 R HA -0.037 4.291 4.340 -0.021 0.000 0.232 280 R C 2.354 178.672 176.300 0.030 0.000 1.126 280 R CA 1.104 57.208 56.100 0.006 0.000 0.963 280 R CB -0.164 30.133 30.300 -0.004 0.000 0.858 280 R HN 0.300 nan 8.270 nan 0.000 0.435 281 I N -0.109 120.474 120.570 0.021 0.000 2.315 281 I HA -0.261 3.897 4.170 -0.021 0.000 0.248 281 I C 2.078 178.237 176.117 0.071 0.000 1.117 281 I CA 1.066 62.397 61.300 0.053 0.000 1.404 281 I CB -0.197 37.842 38.000 0.064 0.000 1.071 281 I HN 0.098 nan 8.210 nan 0.000 0.419 282 F N 1.670 121.586 119.950 -0.057 0.000 2.113 282 F HA -0.212 4.303 4.527 -0.020 0.000 0.297 282 F C 2.673 178.485 175.800 0.021 0.000 1.103 282 F CA 1.520 59.511 58.000 -0.015 0.000 1.248 282 F CB -0.234 38.792 39.000 0.044 0.000 0.999 282 F HN -0.014 nan 8.300 nan 0.000 0.475 283 Q N 0.472 120.367 119.800 0.158 0.000 2.181 283 Q HA -0.140 4.187 4.340 -0.021 0.000 0.205 283 Q C 2.463 178.476 176.000 0.023 0.000 0.980 283 Q CA 1.378 57.237 55.803 0.094 0.000 0.862 283 Q CB -1.203 27.603 28.738 0.113 0.000 0.905 283 Q HN 0.599 nan 8.270 nan 0.000 0.429 284 G N 0.290 109.096 108.800 0.011 0.000 2.433 284 G HA2 -0.254 3.694 3.960 -0.021 0.000 0.216 284 G HA3 -0.254 3.694 3.960 -0.021 0.000 0.216 284 G C 1.718 176.629 174.900 0.019 0.000 1.186 284 G CA 1.034 46.153 45.100 0.031 0.000 0.779 284 G HN 0.422 nan 8.290 nan 0.000 0.543 285 C N 0.439 119.681 119.300 -0.096 0.000 2.401 285 C HA -0.097 4.350 4.460 -0.021 0.000 0.276 285 C C 3.012 177.885 174.990 -0.195 0.000 1.233 285 C CA 1.035 59.955 59.018 -0.164 0.000 1.753 285 C CB -0.816 26.763 27.740 -0.270 0.000 2.029 285 C HN 0.448 nan 8.230 nan 0.000 0.478 286 Q N -0.043 119.603 119.800 -0.255 0.000 2.050 286 Q HA -0.178 4.149 4.340 -0.021 0.000 0.202 286 Q C 2.021 177.972 176.000 -0.082 0.000 0.980 286 Q CA 1.619 57.317 55.803 -0.175 0.000 0.840 286 Q CB -0.913 27.741 28.738 -0.140 0.000 0.898 286 Q HN 0.814 nan 8.270 nan 0.000 0.424 287 F N 1.928 121.821 119.950 -0.094 0.000 2.095 287 F HA -0.253 4.261 4.527 -0.021 0.000 0.298 287 F C 2.546 178.290 175.800 -0.094 0.000 1.104 287 F CA 1.797 59.763 58.000 -0.056 0.000 1.232 287 F CB -0.035 38.951 39.000 -0.024 0.000 0.987 287 F HN -0.031 nan 8.300 nan 0.000 0.475 288 R N 0.650 121.067 120.500 -0.139 0.000 2.075 288 R HA -0.091 4.236 4.340 -0.021 0.000 0.232 288 R C 2.262 178.375 176.300 -0.313 0.000 1.126 288 R CA 1.956 57.920 56.100 -0.227 0.000 0.963 288 R CB -0.992 29.288 30.300 -0.035 0.000 0.858 288 R HN 0.307 nan 8.270 nan 0.000 0.435 289 S N -0.302 115.225 115.700 -0.288 0.000 2.359 289 S HA -0.137 4.320 4.470 -0.021 0.000 0.224 289 S C 1.957 176.346 174.600 -0.353 0.000 1.035 289 S CA 1.460 59.462 58.200 -0.329 0.000 1.018 289 S CB -0.421 62.581 63.200 -0.329 0.000 0.876 289 S HN 0.166 nan 8.310 nan 0.000 0.448 290 V N 1.844 121.517 119.914 -0.402 0.000 2.282 290 V HA -0.269 3.838 4.120 -0.021 0.000 0.249 290 V C 2.495 178.332 176.094 -0.428 0.000 1.057 290 V CA 2.278 64.290 62.300 -0.478 0.000 1.032 290 V CB -0.701 30.739 31.823 -0.639 0.000 0.645 290 V HN 0.563 nan 8.190 nan 0.000 0.447 291 E N 0.143 120.045 120.200 -0.496 0.000 2.077 291 E HA -0.239 4.099 4.350 -0.021 0.000 0.193 291 E C 2.236 178.691 176.600 -0.241 0.000 0.989 291 E CA 1.415 57.582 56.400 -0.389 0.000 0.800 291 E CB -0.286 29.148 29.700 -0.443 0.000 0.746 291 E HN 0.566 nan 8.360 nan 0.000 0.452 292 A N 0.528 123.206 122.820 -0.236 0.000 1.883 292 A HA -0.171 4.137 4.320 -0.021 0.000 0.217 292 A C 2.431 179.937 177.584 -0.131 0.000 1.186 292 A CA 1.683 53.622 52.037 -0.164 0.000 0.624 292 A CB -0.825 18.035 19.000 -0.233 0.000 0.822 292 A HN 0.239 nan 8.150 nan 0.000 0.444 293 V N 0.008 119.807 119.914 -0.191 0.000 2.332 293 V HA -0.369 3.738 4.120 -0.021 0.000 0.248 293 V C 2.639 178.666 176.094 -0.112 0.000 1.055 293 V CA 2.375 64.583 62.300 -0.152 0.000 1.038 293 V CB -1.104 30.604 31.823 -0.192 0.000 0.651 293 V HN 0.668 nan 8.190 nan 0.000 0.450 294 Q N -0.130 119.586 119.800 -0.140 0.000 2.061 294 Q HA -0.271 4.057 4.340 -0.021 0.000 0.204 294 Q C 2.293 178.234 176.000 -0.099 0.000 0.984 294 Q CA 2.186 57.918 55.803 -0.118 0.000 0.846 294 Q CB -0.250 28.406 28.738 -0.137 0.000 0.902 294 Q HN 0.721 nan 8.270 nan 0.000 0.421 295 E N 0.501 120.649 120.200 -0.086 0.000 2.047 295 E HA -0.154 4.183 4.350 -0.021 0.000 0.191 295 E C 2.023 178.577 176.600 -0.077 0.000 0.987 295 E CA 1.000 57.323 56.400 -0.129 0.000 0.799 295 E CB -0.128 29.542 29.700 -0.050 0.000 0.752 295 E HN 0.350 nan 8.360 nan 0.000 0.449 296 I N 1.251 121.900 120.570 0.132 0.000 2.264 296 I HA -0.266 3.892 4.170 -0.021 0.000 0.248 296 I C 2.315 178.464 176.117 0.055 0.000 1.111 296 I CA 1.127 62.550 61.300 0.204 0.000 1.382 296 I CB -0.518 37.551 38.000 0.116 0.000 1.060 296 I HN 0.123 nan 8.210 nan 0.000 0.418 297 T N -0.171 114.367 114.554 -0.027 0.000 2.746 297 T HA -0.219 4.118 4.350 -0.021 0.000 0.267 297 T C 1.826 176.460 174.700 -0.109 0.000 1.039 297 T CA 1.407 63.464 62.100 -0.070 0.000 1.142 297 T CB -0.229 68.607 68.868 -0.053 0.000 0.866 297 T HN 0.408 nan 8.240 nan 0.000 0.444 298 E N -0.264 119.871 120.200 -0.108 0.000 2.077 298 E HA -0.173 4.164 4.350 -0.021 0.000 0.193 298 E C 2.000 178.507 176.600 -0.156 0.000 0.989 298 E CA 0.998 57.317 56.400 -0.135 0.000 0.800 298 E CB -0.181 29.421 29.700 -0.163 0.000 0.746 298 E HN 0.588 nan 8.360 nan 0.000 0.452 299 Y N 0.738 120.870 120.300 -0.279 0.000 2.181 299 Y HA -0.214 4.324 4.550 -0.021 0.000 0.288 299 Y C 1.977 177.759 175.900 -0.197 0.000 1.146 299 Y CA 1.551 59.512 58.100 -0.232 0.000 1.164 299 Y CB -0.580 37.803 38.460 -0.129 0.000 0.982 299 Y HN 0.097 nan 8.280 nan 0.000 0.515 300 A N 1.526 124.175 122.820 -0.285 0.000 1.865 300 A HA -0.267 4.041 4.320 -0.021 0.000 0.217 300 A C 2.175 179.303 177.584 -0.760 0.000 1.191 300 A CA 2.417 54.060 52.037 -0.657 0.000 0.623 300 A CB -0.861 17.651 19.000 -0.815 0.000 0.826 300 A HN 0.612 nan 8.150 nan 0.000 0.444 301 K N 0.637 120.771 120.400 -0.442 0.000 2.519 301 K HA -0.089 4.219 4.320 -0.021 0.000 0.196 301 K C 1.577 178.106 176.600 -0.119 0.000 1.041 301 K CA 1.599 57.791 56.287 -0.158 0.000 0.954 301 K CB -0.394 32.090 32.500 -0.026 0.000 0.774 301 K HN 0.551 nan 8.250 nan 0.000 0.480 302 S N 0.852 116.399 115.700 -0.254 0.000 2.486 302 S HA 0.106 4.564 4.470 -0.021 0.000 0.220 302 S C 0.993 175.526 174.600 -0.111 0.000 1.011 302 S CA -0.539 57.554 58.200 -0.178 0.000 0.921 302 S CB -0.404 62.613 63.200 -0.306 0.000 0.785 302 S HN 0.238 nan 8.310 nan 0.000 0.517 303 I N 3.610 124.040 120.570 -0.233 0.000 2.581 303 I HA 0.190 4.348 4.170 -0.021 0.000 0.285 303 I C -2.453 173.714 176.117 0.084 0.000 1.129 303 I CA -2.008 59.243 61.300 -0.082 0.000 1.397 303 I CB 0.071 38.010 38.000 -0.102 0.000 1.399 303 I HN 0.003 nan 8.210 nan 0.000 0.537 304 P HA -0.058 nan 4.420 nan 0.000 0.260 304 P C 0.925 178.283 177.300 0.096 0.000 1.172 304 P CA 0.995 64.149 63.100 0.090 0.000 0.760 304 P CB 0.504 32.241 31.700 0.061 0.000 0.773 305 G N 2.771 111.622 108.800 0.085 0.000 2.268 305 G HA2 -0.386 3.562 3.960 -0.021 0.000 0.240 305 G HA3 -0.386 3.562 3.960 -0.021 0.000 0.240 305 G C 0.884 175.835 174.900 0.085 0.000 1.010 305 G CA 0.245 45.385 45.100 0.066 0.000 0.618 305 G HN 0.508 nan 8.290 nan 0.000 0.516 306 F N 2.237 122.186 119.950 -0.002 0.000 2.069 306 F HA -0.067 4.448 4.527 -0.020 0.000 0.298 306 F C 2.757 178.554 175.800 -0.005 0.000 1.113 306 F CA 3.464 61.461 58.000 -0.004 0.000 1.214 306 F CB -0.274 38.717 39.000 -0.014 0.000 0.978 306 F HN 0.480 nan 8.300 nan 0.000 0.474 307 V N -1.187 118.861 119.914 0.224 0.000 2.913 307 V HA -0.161 3.946 4.120 -0.021 0.000 0.260 307 V C 1.540 177.614 176.094 -0.033 0.000 1.098 307 V CA 1.837 64.191 62.300 0.090 0.000 1.121 307 V CB -1.104 30.803 31.823 0.141 0.000 0.714 307 V HN 0.400 nan 8.190 nan 0.000 0.487 308 N N 0.757 119.436 118.700 -0.034 0.000 2.463 308 N HA 0.194 4.922 4.740 -0.021 0.000 0.181 308 N C 0.709 176.170 175.510 -0.083 0.000 1.078 308 N CA 0.384 53.409 53.050 -0.043 0.000 0.902 308 N CB -0.026 38.450 38.487 -0.018 0.000 0.970 308 N HN 0.487 nan 8.380 nan 0.000 0.451 309 L N 0.845 121.976 121.223 -0.154 0.000 2.475 309 L HA 0.078 4.405 4.340 -0.021 0.000 0.253 309 L C 1.024 177.800 176.870 -0.157 0.000 1.198 309 L CA -0.563 54.174 54.840 -0.171 0.000 0.814 309 L CB 0.322 42.224 42.059 -0.262 0.000 1.134 309 L HN 0.040 nan 8.230 nan 0.000 0.478 310 D N 0.956 121.283 120.400 -0.121 0.000 2.531 310 D HA -0.091 4.537 4.640 -0.021 0.000 0.239 310 D C 0.881 177.117 176.300 -0.107 0.000 1.144 310 D CA -0.164 53.782 54.000 -0.090 0.000 0.869 310 D CB 1.031 41.792 40.800 -0.064 0.000 1.160 310 D HN 0.413 nan 8.370 nan 0.000 0.484 311 L N 5.972 127.149 121.223 -0.077 0.000 2.021 311 L HA -0.259 4.068 4.340 -0.021 0.000 0.215 311 L C 1.758 178.598 176.870 -0.050 0.000 1.074 311 L CA 1.819 56.621 54.840 -0.064 0.000 0.760 311 L CB -0.810 41.230 42.059 -0.032 0.000 0.889 311 L HN 0.500 nan 8.230 nan 0.000 0.433 312 N N -0.218 118.462 118.700 -0.034 0.000 2.205 312 N HA -0.181 4.546 4.740 -0.021 0.000 0.186 312 N C 1.366 176.868 175.510 -0.012 0.000 1.015 312 N CA 1.650 54.692 53.050 -0.014 0.000 0.862 312 N CB -0.281 38.203 38.487 -0.006 0.000 0.986 312 N HN 0.513 nan 8.380 nan 0.000 0.429 313 D N 0.872 121.246 120.400 -0.043 0.000 2.194 313 D HA -0.046 4.582 4.640 -0.021 0.000 0.204 313 D C 1.936 178.197 176.300 -0.065 0.000 0.964 313 D CA 0.505 54.480 54.000 -0.042 0.000 0.846 313 D CB -0.094 40.667 40.800 -0.066 0.000 0.962 313 D HN 0.338 nan 8.370 nan 0.000 0.490 314 Q N 0.262 119.968 119.800 -0.157 0.000 2.061 314 Q HA -0.115 4.212 4.340 -0.021 0.000 0.204 314 Q C 2.311 178.361 176.000 0.083 0.000 0.984 314 Q CA 1.103 56.772 55.803 -0.224 0.000 0.846 314 Q CB 0.033 28.600 28.738 -0.286 0.000 0.902 314 Q HN 0.156 nan 8.270 nan 0.000 0.421 315 V N 0.370 120.316 119.914 0.053 0.000 2.343 315 V HA -0.257 3.850 4.120 -0.021 0.000 0.247 315 V C 2.176 178.322 176.094 0.087 0.000 1.051 315 V CA 2.132 64.476 62.300 0.073 0.000 1.036 315 V CB -0.890 30.956 31.823 0.038 0.000 0.654 315 V HN 0.424 nan 8.190 nan 0.000 0.451 316 T N 0.559 115.172 114.554 0.098 0.000 2.746 316 T HA -0.083 4.255 4.350 -0.021 0.000 0.267 316 T C 1.874 176.723 174.700 0.249 0.000 1.039 316 T CA 1.418 63.624 62.100 0.176 0.000 1.142 316 T CB -0.280 68.682 68.868 0.155 0.000 0.866 316 T HN 0.320 nan 8.240 nan 0.000 0.444 317 L N 0.323 121.662 121.223 0.194 0.000 2.131 317 L HA -0.022 4.306 4.340 -0.021 0.000 0.210 317 L C 2.413 179.414 176.870 0.218 0.000 1.092 317 L CA 1.020 55.996 54.840 0.227 0.000 0.759 317 L CB -0.610 41.610 42.059 0.268 0.000 0.903 317 L HN 0.264 nan 8.230 nan 0.000 0.435 318 L N -0.255 121.084 121.223 0.193 0.000 2.044 318 L HA -0.189 4.139 4.340 -0.021 0.000 0.205 318 L C 2.674 179.567 176.870 0.038 0.000 1.075 318 L CA 1.170 56.079 54.840 0.114 0.000 0.747 318 L CB -0.421 41.701 42.059 0.105 0.000 0.903 318 L HN 0.188 nan 8.230 nan 0.000 0.435 319 K N -0.350 120.042 120.400 -0.013 0.000 2.103 319 K HA -0.212 4.096 4.320 -0.021 0.000 0.207 319 K C 1.853 178.277 176.600 -0.293 0.000 1.048 319 K CA 1.802 57.974 56.287 -0.193 0.000 0.930 319 K CB -0.075 32.239 32.500 -0.309 0.000 0.716 319 K HN 0.230 nan 8.250 nan 0.000 0.444 320 Y N -1.705 118.610 120.300 0.025 0.000 2.497 320 Y HA 0.177 4.714 4.550 -0.021 0.000 0.265 320 Y C 2.093 178.009 175.900 0.027 0.000 1.111 320 Y CA 0.435 58.547 58.100 0.020 0.000 1.288 320 Y CB 0.464 38.936 38.460 0.019 0.000 1.082 320 Y HN 0.134 nan 8.280 nan 0.000 0.536 321 G N -0.813 108.074 108.800 0.145 0.000 2.539 321 G HA2 -0.089 3.859 3.960 -0.021 0.000 0.215 321 G HA3 -0.089 3.859 3.960 -0.021 0.000 0.215 321 G C 1.645 176.569 174.900 0.040 0.000 1.141 321 G CA 0.591 45.742 45.100 0.086 0.000 0.806 321 G HN 0.183 nan 8.290 nan 0.000 0.533 322 V N 0.999 120.937 119.914 0.040 0.000 2.252 322 V HA -0.254 3.854 4.120 -0.021 0.000 0.249 322 V C 2.543 178.616 176.094 -0.034 0.000 1.056 322 V CA 2.307 64.607 62.300 -0.000 0.000 1.022 322 V CB -0.664 31.160 31.823 0.002 0.000 0.641 322 V HN 0.414 nan 8.190 nan 0.000 0.445 323 H N -0.095 118.902 119.070 -0.122 0.000 2.389 323 H HA -0.085 4.459 4.556 -0.020 0.000 0.299 323 H C 2.339 177.585 175.328 -0.136 0.000 1.081 323 H CA 1.560 57.510 56.048 -0.163 0.000 1.345 323 H CB -0.167 29.627 29.762 0.053 0.000 1.393 323 H HN 0.532 nan 8.280 nan 0.000 0.520 324 E N -0.037 120.201 120.200 0.064 0.000 2.110 324 E HA -0.121 4.217 4.350 -0.021 0.000 0.193 324 E C 1.953 178.496 176.600 -0.094 0.000 0.988 324 E CA 1.073 57.473 56.400 -0.000 0.000 0.804 324 E CB 0.005 29.700 29.700 -0.008 0.000 0.745 324 E HN 0.465 nan 8.360 nan 0.000 0.458 325 I N 0.613 121.104 120.570 -0.131 0.000 2.286 325 I HA -0.211 3.947 4.170 -0.021 0.000 0.245 325 I C 2.322 178.285 176.117 -0.257 0.000 1.104 325 I CA 0.749 61.945 61.300 -0.173 0.000 1.397 325 I CB -0.216 37.696 38.000 -0.146 0.000 1.072 325 I HN 0.104 nan 8.210 nan 0.000 0.417 326 I N 0.248 120.592 120.570 -0.378 0.000 2.163 326 I HA -0.336 3.822 4.170 -0.021 0.000 0.243 326 I C 2.443 178.242 176.117 -0.529 0.000 1.085 326 I CA 1.881 62.854 61.300 -0.545 0.000 1.347 326 I CB -0.402 37.090 38.000 -0.846 0.000 1.044 326 I HN 0.160 nan 8.210 nan 0.000 0.408 327 Y N 0.461 120.640 120.300 -0.202 0.000 2.439 327 Y HA -0.140 4.398 4.550 -0.021 0.000 0.292 327 Y C 2.756 178.602 175.900 -0.091 0.000 1.130 327 Y CA 0.941 58.936 58.100 -0.176 0.000 1.254 327 Y CB -1.300 37.008 38.460 -0.252 0.000 1.000 327 Y HN 0.121 nan 8.280 nan 0.000 0.554 328 T N -0.158 114.377 114.554 -0.031 0.000 2.701 328 T HA -0.173 4.165 4.350 -0.021 0.000 0.263 328 T C 1.946 176.632 174.700 -0.024 0.000 1.040 328 T CA 1.559 63.628 62.100 -0.051 0.000 1.147 328 T CB -0.283 68.570 68.868 -0.025 0.000 0.865 328 T HN 0.277 nan 8.240 nan 0.000 0.426 329 M N 0.427 119.980 119.600 -0.079 0.000 2.394 329 M HA 0.087 4.554 4.480 -0.021 0.000 0.264 329 M C 2.117 178.387 176.300 -0.049 0.000 1.073 329 M CA 0.721 55.969 55.300 -0.087 0.000 1.111 329 M CB -0.314 32.135 32.600 -0.253 0.000 1.401 329 M HN 0.144 nan 8.290 nan 0.000 0.448 330 L N 0.805 121.997 121.223 -0.051 0.000 2.201 330 L HA 0.008 4.336 4.340 -0.021 0.000 0.212 330 L C 2.450 179.345 176.870 0.041 0.000 1.105 330 L CA 1.570 56.399 54.840 -0.020 0.000 0.775 330 L CB -0.707 41.346 42.059 -0.010 0.000 0.913 330 L HN 0.177 nan 8.230 nan 0.000 0.440 331 A N -1.393 121.483 122.820 0.093 0.000 1.972 331 A HA -0.193 4.115 4.320 -0.021 0.000 0.219 331 A C 2.398 180.061 177.584 0.132 0.000 1.169 331 A CA 1.836 53.952 52.037 0.132 0.000 0.635 331 A CB -0.894 18.219 19.000 0.189 0.000 0.810 331 A HN 0.503 nan 8.150 nan 0.000 0.446 332 S N -0.243 115.531 115.700 0.123 0.000 2.400 332 S HA -0.086 4.372 4.470 -0.021 0.000 0.232 332 S C 1.327 175.991 174.600 0.107 0.000 1.025 332 S CA 1.386 59.655 58.200 0.115 0.000 0.993 332 S CB -0.364 62.896 63.200 0.099 0.000 0.808 332 S HN 0.567 nan 8.310 nan 0.000 0.478 333 L N 0.096 121.375 121.223 0.095 0.000 2.653 333 L HA 0.341 4.669 4.340 -0.021 0.000 0.231 333 L C 0.155 177.120 176.870 0.160 0.000 1.153 333 L CA -0.026 54.884 54.840 0.117 0.000 0.933 333 L CB -0.509 41.599 42.059 0.082 0.000 1.175 333 L HN 0.231 nan 8.230 nan 0.000 0.473 334 M N 0.608 120.305 119.600 0.162 0.000 2.716 334 M HA 0.433 4.900 4.480 -0.021 0.000 0.307 334 M C -0.823 175.634 176.300 0.262 0.000 1.223 334 M CA -0.598 54.840 55.300 0.229 0.000 0.871 334 M CB 2.326 35.019 32.600 0.155 0.000 1.739 334 M HN 0.074 nan 8.290 nan 0.000 0.475 335 N N -0.663 118.240 118.700 0.337 0.000 2.825 335 N HA 0.268 4.995 4.740 -0.021 0.000 0.253 335 N C -0.465 175.197 175.510 0.252 0.000 1.426 335 N CA -1.100 52.103 53.050 0.254 0.000 0.851 335 N CB 0.625 39.249 38.487 0.228 0.000 1.470 335 N HN 0.646 nan 8.380 nan 0.000 0.517 336 K N -1.044 119.447 120.400 0.152 0.000 2.293 336 K HA -0.183 4.124 4.320 -0.021 0.000 0.204 336 K C -0.356 176.233 176.600 -0.017 0.000 1.045 336 K CA 1.797 58.129 56.287 0.076 0.000 0.933 336 K CB -0.269 32.258 32.500 0.044 0.000 0.736 336 K HN 0.508 nan 8.250 nan 0.000 0.463 337 D N 0.279 120.722 120.400 0.072 0.000 2.366 337 D HA 0.138 4.765 4.640 -0.021 0.000 0.205 337 D C 0.953 177.282 176.300 0.048 0.000 1.022 337 D CA 0.938 54.976 54.000 0.063 0.000 0.868 337 D CB 1.084 41.988 40.800 0.174 0.000 0.953 337 D HN 0.472 nan 8.370 nan 0.000 0.514 338 G N -0.208 108.664 108.800 0.119 0.000 2.335 338 G HA2 0.359 4.306 3.960 -0.021 0.000 0.291 338 G HA3 0.359 4.306 3.960 -0.021 0.000 0.291 338 G C -2.087 172.769 174.900 -0.073 0.000 1.261 338 G CA -0.224 44.759 45.100 -0.195 0.000 0.871 338 G HN 0.062 nan 8.290 nan 0.000 0.491 339 V N 0.196 119.769 119.914 -0.569 0.000 2.808 339 V HA 0.671 4.778 4.120 -0.021 0.000 0.308 339 V C -0.559 175.436 176.094 -0.166 0.000 1.099 339 V CA -0.864 61.333 62.300 -0.170 0.000 0.920 339 V CB 1.621 33.430 31.823 -0.024 0.000 1.014 339 V HN 0.815 nan 8.190 nan 0.000 0.425 340 L N 6.857 128.173 121.223 0.154 0.000 2.416 340 L HA 0.464 4.792 4.340 -0.021 0.000 0.272 340 L C 0.141 177.085 176.870 0.123 0.000 1.161 340 L CA 0.218 55.201 54.840 0.237 0.000 0.845 340 L CB 0.869 43.067 42.059 0.232 0.000 1.119 340 L HN 0.717 nan 8.230 nan 0.000 0.464 341 I N -1.494 119.156 120.570 0.134 0.000 3.145 341 I HA 0.483 4.641 4.170 -0.021 0.000 0.313 341 I C 0.272 176.449 176.117 0.101 0.000 1.122 341 I CA -0.931 60.428 61.300 0.098 0.000 0.987 341 I CB 2.052 40.108 38.000 0.092 0.000 1.236 341 I HN 0.524 nan 8.210 nan 0.000 0.453 342 S N 1.801 117.550 115.700 0.081 0.000 3.550 342 S HA -0.190 4.268 4.470 -0.021 0.000 0.372 342 S C 0.356 174.999 174.600 0.073 0.000 0.966 342 S CA 1.397 59.640 58.200 0.072 0.000 1.229 342 S CB -1.697 61.542 63.200 0.066 0.000 0.917 342 S HN 0.976 nan 8.310 nan 0.000 0.496 343 E N -1.850 118.391 120.200 0.069 0.000 2.586 343 E HA -0.266 4.072 4.350 -0.021 0.000 0.259 343 E C 1.029 177.673 176.600 0.073 0.000 1.107 343 E CA 0.900 57.338 56.400 0.063 0.000 0.754 343 E CB -1.997 27.735 29.700 0.053 0.000 1.335 343 E HN 1.550 nan 8.360 nan 0.000 0.411 344 G N -0.596 108.261 108.800 0.095 0.000 2.194 344 G HA2 -0.412 3.536 3.960 -0.021 0.000 0.236 344 G HA3 -0.412 3.536 3.960 -0.021 0.000 0.236 344 G C 0.728 175.700 174.900 0.120 0.000 0.987 344 G CA 0.441 45.608 45.100 0.112 0.000 0.635 344 G HN 0.362 nan 8.290 nan 0.000 0.520 345 Q N 0.075 119.941 119.800 0.109 0.000 2.170 345 Q HA 0.232 4.560 4.340 -0.021 0.000 0.203 345 Q C 1.685 177.788 176.000 0.171 0.000 0.976 345 Q CA 1.279 57.151 55.803 0.115 0.000 0.858 345 Q CB 0.026 28.815 28.738 0.084 0.000 0.907 345 Q HN 0.709 nan 8.270 nan 0.000 0.433 346 G N -0.961 107.955 108.800 0.193 0.000 3.042 346 G HA2 0.555 4.503 3.960 -0.021 0.000 0.278 346 G HA3 0.555 4.503 3.960 -0.021 0.000 0.278 346 G C -1.831 173.267 174.900 0.330 0.000 1.371 346 G CA -0.556 44.705 45.100 0.268 0.000 1.009 346 G HN 0.120 nan 8.290 nan 0.000 0.523 347 F N 0.036 120.067 119.950 0.134 0.000 2.749 347 F HA 0.560 5.074 4.527 -0.020 0.000 0.339 347 F C -0.785 175.092 175.800 0.128 0.000 1.211 347 F CA -0.785 57.285 58.000 0.116 0.000 1.099 347 F CB 1.792 40.837 39.000 0.076 0.000 1.359 347 F HN 0.453 nan 8.300 nan 0.000 0.549 348 M N 5.987 125.459 119.600 -0.213 0.000 2.157 348 M HA 0.351 4.818 4.480 -0.021 0.000 0.354 348 M C 0.019 176.182 176.300 -0.229 0.000 1.170 348 M CA -0.476 54.785 55.300 -0.065 0.000 1.060 348 M CB 1.375 34.032 32.600 0.095 0.000 1.615 348 M HN 0.757 nan 8.290 nan 0.000 0.460 349 T N 1.104 115.660 114.554 0.004 0.000 2.918 349 T HA 0.195 4.533 4.350 -0.021 0.000 0.302 349 T C 1.016 175.735 174.700 0.031 0.000 1.045 349 T CA -0.430 61.686 62.100 0.027 0.000 1.114 349 T CB 1.037 70.014 68.868 0.182 0.000 0.965 349 T HN 0.914 nan 8.240 nan 0.000 0.540 350 R N 0.830 121.234 120.500 -0.161 0.000 2.103 350 R HA -0.144 4.183 4.340 -0.021 0.000 0.242 350 R C 2.108 178.349 176.300 -0.099 0.000 1.142 350 R CA 1.666 57.532 56.100 -0.390 0.000 0.960 350 R CB -0.208 29.561 30.300 -0.886 0.000 0.858 350 R HN 0.746 nan 8.270 nan 0.000 0.439 351 E N 0.117 120.307 120.200 -0.018 0.000 2.051 351 E HA -0.214 4.124 4.350 -0.021 0.000 0.192 351 E C 1.659 178.337 176.600 0.129 0.000 0.991 351 E CA 1.127 57.560 56.400 0.055 0.000 0.799 351 E CB -0.522 29.226 29.700 0.080 0.000 0.748 351 E HN 0.316 nan 8.360 nan 0.000 0.449 352 F N 1.617 121.595 119.950 0.046 0.000 2.043 352 F HA -0.208 4.306 4.527 -0.021 0.000 0.297 352 F C 2.242 178.083 175.800 0.068 0.000 1.121 352 F CA 1.366 59.398 58.000 0.054 0.000 1.199 352 F CB -0.632 38.401 39.000 0.056 0.000 0.968 352 F HN -0.059 nan 8.300 nan 0.000 0.478 353 L N 0.200 121.430 121.223 0.012 0.000 2.081 353 L HA -0.300 4.028 4.340 -0.021 0.000 0.212 353 L C 2.567 179.421 176.870 -0.028 0.000 1.080 353 L CA 2.041 56.857 54.840 -0.039 0.000 0.754 353 L CB -0.725 41.449 42.059 0.190 0.000 0.893 353 L HN 0.194 nan 8.230 nan 0.000 0.433 354 K N -0.225 120.184 120.400 0.015 0.000 2.288 354 K HA -0.125 4.183 4.320 -0.021 0.000 0.201 354 K C 2.199 178.792 176.600 -0.011 0.000 1.048 354 K CA 1.243 57.546 56.287 0.027 0.000 0.956 354 K CB 0.094 32.613 32.500 0.032 0.000 0.746 354 K HN 0.356 nan 8.250 nan 0.000 0.461 355 S N 0.148 115.811 115.700 -0.062 0.000 2.496 355 S HA 0.036 4.493 4.470 -0.021 0.000 0.224 355 S C 0.801 175.346 174.600 -0.093 0.000 0.996 355 S CA -0.223 57.940 58.200 -0.061 0.000 0.927 355 S CB -0.377 62.798 63.200 -0.042 0.000 0.774 355 S HN 0.145 nan 8.310 nan 0.000 0.524 356 L N 3.074 124.201 121.223 -0.161 0.000 2.529 356 L HA 0.059 4.387 4.340 -0.021 0.000 0.287 356 L C 1.071 177.956 176.870 0.025 0.000 1.241 356 L CA -0.304 54.469 54.840 -0.112 0.000 0.857 356 L CB 0.246 42.251 42.059 -0.091 0.000 1.113 356 L HN 0.446 nan 8.230 nan 0.000 0.504 357 R N 3.169 123.707 120.500 0.063 0.000 2.570 357 R HA 0.144 4.471 4.340 -0.021 0.000 0.277 357 R C -0.631 175.778 176.300 0.181 0.000 1.039 357 R CA -0.423 55.741 56.100 0.107 0.000 1.065 357 R CB 0.291 30.657 30.300 0.111 0.000 0.964 357 R HN 0.427 nan 8.270 nan 0.000 0.428 358 K N 3.124 123.565 120.400 0.069 0.000 2.219 358 K HA 0.094 4.402 4.320 -0.021 0.000 0.258 358 K C -1.494 175.040 176.600 -0.109 0.000 1.008 358 K CA -1.450 54.828 56.287 -0.015 0.000 0.928 358 K CB 0.609 33.076 32.500 -0.056 0.000 0.983 358 K HN 0.593 nan 8.250 nan 0.000 0.484 359 P HA -0.034 nan 4.420 nan 0.000 0.249 359 P C 0.391 177.515 177.300 -0.293 0.000 1.241 359 P CA 0.636 63.520 63.100 -0.358 0.000 0.781 359 P CB 0.066 31.472 31.700 -0.490 0.000 1.088 360 F N 0.853 120.844 119.950 0.069 0.000 2.234 360 F HA 0.031 4.546 4.527 -0.021 0.000 0.299 360 F C 2.616 178.535 175.800 0.198 0.000 1.087 360 F CA 1.298 59.449 58.000 0.251 0.000 1.340 360 F CB -1.060 38.022 39.000 0.137 0.000 1.031 360 F HN 0.015 nan 8.300 nan 0.000 0.500 361 G N -1.008 107.932 108.800 0.233 0.000 2.679 361 G HA2 -0.125 3.823 3.960 -0.021 0.000 0.212 361 G HA3 -0.125 3.823 3.960 -0.021 0.000 0.212 361 G C 0.593 175.557 174.900 0.107 0.000 1.137 361 G CA 0.526 45.708 45.100 0.137 0.000 0.787 361 G HN 0.208 nan 8.290 nan 0.000 0.534 362 D N -0.840 119.587 120.400 0.045 0.000 2.402 362 D HA 0.200 4.828 4.640 -0.021 0.000 0.216 362 D C 1.082 177.359 176.300 -0.039 0.000 1.128 362 D CA -0.433 53.550 54.000 -0.029 0.000 0.833 362 D CB 0.184 40.904 40.800 -0.133 0.000 0.971 362 D HN 0.200 nan 8.370 nan 0.000 0.503 363 F N 0.253 120.256 119.950 0.089 0.000 2.179 363 F HA 0.168 4.683 4.527 -0.021 0.000 0.292 363 F C 2.181 178.045 175.800 0.107 0.000 1.089 363 F CA 0.830 58.901 58.000 0.119 0.000 1.295 363 F CB 0.018 39.142 39.000 0.207 0.000 1.041 363 F HN -0.067 nan 8.300 nan 0.000 0.487 364 M N -0.692 119.111 119.600 0.338 0.000 2.510 364 M HA -0.021 4.446 4.480 -0.021 0.000 0.256 364 M C 1.889 178.327 176.300 0.230 0.000 1.132 364 M CA 0.608 56.026 55.300 0.196 0.000 1.105 364 M CB 0.104 32.808 32.600 0.174 0.000 1.375 364 M HN -0.053 nan 8.290 nan 0.000 0.477 365 E N 1.174 121.554 120.200 0.301 0.000 2.086 365 E HA -0.177 4.160 4.350 -0.021 0.000 0.200 365 E C -0.979 175.767 176.600 0.244 0.000 1.012 365 E CA 2.059 58.654 56.400 0.325 0.000 0.812 365 E CB -1.293 28.516 29.700 0.182 0.000 0.743 365 E HN 0.335 nan 8.360 nan 0.000 0.453 366 P HA -0.111 nan 4.420 nan 0.000 0.217 366 P C 0.748 178.107 177.300 0.098 0.000 1.150 366 P CA 1.674 64.829 63.100 0.091 0.000 0.832 366 P CB 0.070 31.785 31.700 0.025 0.000 0.787 367 K N -1.483 118.929 120.400 0.022 0.000 2.057 367 K HA -0.086 4.221 4.320 -0.021 0.000 0.207 367 K C 1.745 178.380 176.600 0.058 0.000 1.049 367 K CA 1.354 57.627 56.287 -0.022 0.000 0.931 367 K CB -1.074 31.314 32.500 -0.186 0.000 0.714 367 K HN 0.070 nan 8.250 nan 0.000 0.440 368 F N 1.143 121.168 119.950 0.125 0.000 2.102 368 F HA -0.153 4.360 4.527 -0.022 0.000 0.298 368 F C 2.265 178.128 175.800 0.106 0.000 1.105 368 F CA 1.369 59.434 58.000 0.108 0.000 1.239 368 F CB -0.540 38.509 39.000 0.082 0.000 0.991 368 F HN 0.054 nan 8.300 nan 0.000 0.474 369 E N -0.379 119.999 120.200 0.297 0.000 2.097 369 E HA -0.264 4.073 4.350 -0.021 0.000 0.196 369 E C 2.032 178.749 176.600 0.194 0.000 1.000 369 E CA 1.627 58.149 56.400 0.203 0.000 0.804 369 E CB -0.488 29.312 29.700 0.168 0.000 0.740 369 E HN 0.350 nan 8.360 nan 0.000 0.454 370 F N 0.527 120.528 119.950 0.085 0.000 2.060 370 F HA -0.102 4.413 4.527 -0.018 0.000 0.295 370 F C 2.059 177.938 175.800 0.132 0.000 1.120 370 F CA 1.607 59.653 58.000 0.078 0.000 1.205 370 F CB -0.858 38.152 39.000 0.016 0.000 0.986 370 F HN 0.046 nan 8.300 nan 0.000 0.470 371 A N 0.208 123.010 122.820 -0.031 0.000 1.917 371 A HA -0.196 4.112 4.320 -0.021 0.000 0.219 371 A C 2.344 179.910 177.584 -0.030 0.000 1.182 371 A CA 2.334 54.336 52.037 -0.058 0.000 0.633 371 A CB -1.536 17.522 19.000 0.097 0.000 0.819 371 A HN 0.342 nan 8.150 nan 0.000 0.448 372 V N 0.372 120.311 119.914 0.042 0.000 2.295 372 V HA -0.256 3.852 4.120 -0.021 0.000 0.246 372 V C 2.529 178.603 176.094 -0.033 0.000 1.049 372 V CA 2.280 64.602 62.300 0.038 0.000 1.024 372 V CB -0.558 31.311 31.823 0.076 0.000 0.648 372 V HN 0.502 nan 8.190 nan 0.000 0.447 373 K N -0.950 119.415 120.400 -0.059 0.000 2.155 373 K HA -0.113 4.195 4.320 -0.021 0.000 0.203 373 K C 2.079 178.587 176.600 -0.154 0.000 1.052 373 K CA 1.340 57.580 56.287 -0.079 0.000 0.948 373 K CB -0.437 32.045 32.500 -0.029 0.000 0.728 373 K HN 0.479 nan 8.250 nan 0.000 0.448 374 F N 3.058 122.736 119.950 -0.453 0.000 2.163 374 F HA -0.070 4.447 4.527 -0.016 0.000 0.297 374 F C 1.692 177.316 175.800 -0.294 0.000 1.094 374 F CA 1.149 58.849 58.000 -0.500 0.000 1.290 374 F CB -0.175 38.257 39.000 -0.948 0.000 1.017 374 F HN 0.002 nan 8.300 nan 0.000 0.483 375 N N 0.873 119.459 118.700 -0.191 0.000 2.381 375 N HA -0.103 4.625 4.740 -0.021 0.000 0.182 375 N C 1.968 177.345 175.510 -0.222 0.000 1.025 375 N CA 0.996 53.935 53.050 -0.185 0.000 0.888 375 N CB -0.654 37.815 38.487 -0.030 0.000 0.965 375 N HN 0.394 nan 8.380 nan 0.000 0.438 376 A N 1.146 123.844 122.820 -0.204 0.000 1.986 376 A HA -0.120 4.188 4.320 -0.021 0.000 0.220 376 A C 2.142 179.600 177.584 -0.211 0.000 1.171 376 A CA 0.973 52.911 52.037 -0.164 0.000 0.640 376 A CB -0.696 18.225 19.000 -0.133 0.000 0.811 376 A HN 0.281 nan 8.150 nan 0.000 0.451 377 L N -1.228 119.787 121.223 -0.348 0.000 2.465 377 L HA -0.057 4.271 4.340 -0.021 0.000 0.224 377 L C 0.416 177.102 176.870 -0.305 0.000 1.145 377 L CA 0.630 55.246 54.840 -0.373 0.000 0.834 377 L CB -0.660 41.054 42.059 -0.576 0.000 0.944 377 L HN 0.463 nan 8.230 nan 0.000 0.451 378 E N 0.902 120.955 120.200 -0.244 0.000 2.297 378 E HA -0.214 4.124 4.350 -0.021 0.000 0.228 378 E C -0.283 176.269 176.600 -0.080 0.000 1.213 378 E CA 0.067 56.395 56.400 -0.120 0.000 0.712 378 E CB -1.379 28.300 29.700 -0.035 0.000 1.202 378 E HN 0.456 nan 8.360 nan 0.000 0.376 379 L N 0.743 121.843 121.223 -0.206 0.000 2.439 379 L HA 0.274 4.601 4.340 -0.021 0.000 0.261 379 L C 0.914 177.769 176.870 -0.025 0.000 1.153 379 L CA -0.358 54.390 54.840 -0.154 0.000 0.808 379 L CB 0.411 42.300 42.059 -0.283 0.000 1.126 379 L HN 0.146 nan 8.230 nan 0.000 0.460 380 D N -1.468 118.943 120.400 0.017 0.000 2.592 380 D HA 0.131 4.759 4.640 -0.021 0.000 0.259 380 D C 0.241 176.508 176.300 -0.054 0.000 1.144 380 D CA -0.612 53.386 54.000 -0.003 0.000 1.080 380 D CB 0.651 41.440 40.800 -0.019 0.000 1.225 380 D HN 0.358 nan 8.370 nan 0.000 0.619 381 D N -0.608 119.769 120.400 -0.038 0.000 2.149 381 D HA -0.168 4.460 4.640 -0.021 0.000 0.198 381 D C 1.934 177.967 176.300 -0.444 0.000 0.990 381 D CA 2.038 55.983 54.000 -0.092 0.000 0.839 381 D CB -0.207 40.785 40.800 0.319 0.000 0.948 381 D HN 0.508 nan 8.370 nan 0.000 0.460 382 S N 0.745 116.076 115.700 -0.614 0.000 2.399 382 S HA -0.142 4.316 4.470 -0.021 0.000 0.231 382 S C 1.446 175.841 174.600 -0.342 0.000 1.022 382 S CA 0.949 58.664 58.200 -0.808 0.000 0.983 382 S CB -0.010 62.593 63.200 -0.997 0.000 0.803 382 S HN 0.094 nan 8.310 nan 0.000 0.480 383 D N 1.944 122.217 120.400 -0.211 0.000 2.120 383 D HA 0.091 4.719 4.640 -0.021 0.000 0.202 383 D C 2.066 178.348 176.300 -0.030 0.000 0.972 383 D CA 0.839 54.795 54.000 -0.073 0.000 0.837 383 D CB -0.492 40.279 40.800 -0.048 0.000 0.989 383 D HN 0.361 nan 8.370 nan 0.000 0.469 384 L N 1.294 122.468 121.223 -0.081 0.000 2.079 384 L HA -0.194 4.134 4.340 -0.021 0.000 0.210 384 L C 2.619 179.425 176.870 -0.106 0.000 1.081 384 L CA 1.138 55.984 54.840 0.010 0.000 0.752 384 L CB -0.481 41.563 42.059 -0.024 0.000 0.896 384 L HN -0.032 nan 8.230 nan 0.000 0.433 385 A N 0.618 123.191 122.820 -0.412 0.000 1.873 385 A HA -0.238 4.070 4.320 -0.021 0.000 0.218 385 A C 2.195 179.830 177.584 0.086 0.000 1.193 385 A CA 2.171 54.021 52.037 -0.313 0.000 0.629 385 A CB -0.760 18.110 19.000 -0.217 0.000 0.826 385 A HN 0.431 nan 8.150 nan 0.000 0.447 386 I N -2.356 118.278 120.570 0.106 0.000 2.286 386 I HA -0.139 4.019 4.170 -0.021 0.000 0.245 386 I C 2.390 178.633 176.117 0.211 0.000 1.104 386 I CA 1.358 62.767 61.300 0.182 0.000 1.397 386 I CB -0.573 37.525 38.000 0.163 0.000 1.072 386 I HN 0.370 nan 8.210 nan 0.000 0.417 387 F N 2.493 122.490 119.950 0.077 0.000 2.091 387 F HA -0.250 4.266 4.527 -0.019 0.000 0.299 387 F C 2.376 178.230 175.800 0.091 0.000 1.103 387 F CA 1.613 59.666 58.000 0.089 0.000 1.228 387 F CB -0.250 38.805 39.000 0.093 0.000 0.984 387 F HN -0.111 nan 8.300 nan 0.000 0.477 388 I N 0.821 121.364 120.570 -0.046 0.000 2.208 388 I HA -0.282 3.875 4.170 -0.021 0.000 0.245 388 I C 2.744 178.865 176.117 0.007 0.000 1.097 388 I CA 1.453 62.684 61.300 -0.117 0.000 1.363 388 I CB -2.193 35.776 38.000 -0.052 0.000 1.051 388 I HN 0.271 nan 8.210 nan 0.000 0.413 389 A N 0.475 123.400 122.820 0.174 0.000 1.902 389 A HA -0.140 4.168 4.320 -0.021 0.000 0.217 389 A C 2.577 180.208 177.584 0.078 0.000 1.181 389 A CA 1.730 53.896 52.037 0.214 0.000 0.623 389 A CB -0.959 18.186 19.000 0.242 0.000 0.818 389 A HN 0.235 nan 8.150 nan 0.000 0.443 390 V N 0.380 120.306 119.914 0.019 0.000 2.287 390 V HA -0.291 3.817 4.120 -0.021 0.000 0.248 390 V C 2.436 178.478 176.094 -0.085 0.000 1.053 390 V CA 2.111 64.405 62.300 -0.011 0.000 1.027 390 V CB -0.666 31.161 31.823 0.007 0.000 0.646 390 V HN 0.587 nan 8.190 nan 0.000 0.447 391 I N -0.519 119.904 120.570 -0.244 0.000 2.248 391 I HA -0.302 3.856 4.170 -0.021 0.000 0.248 391 I C 2.257 178.340 176.117 -0.057 0.000 1.107 391 I CA 1.821 62.994 61.300 -0.211 0.000 1.373 391 I CB -0.341 37.463 38.000 -0.326 0.000 1.055 391 I HN 0.279 nan 8.210 nan 0.000 0.418 392 I N 0.182 120.748 120.570 -0.007 0.000 2.113 392 I HA -0.244 3.914 4.170 -0.021 0.000 0.238 392 I C 1.261 177.450 176.117 0.120 0.000 1.070 392 I CA 0.959 62.302 61.300 0.072 0.000 1.332 392 I CB -0.181 37.864 38.000 0.076 0.000 1.044 392 I HN 0.118 nan 8.210 nan 0.000 0.402 393 L N 2.207 123.500 121.223 0.117 0.000 2.803 393 L HA 0.083 4.410 4.340 -0.021 0.000 0.241 393 L C 0.048 176.961 176.870 0.071 0.000 1.404 393 L CA 0.660 55.575 54.840 0.124 0.000 1.211 393 L CB -1.568 40.568 42.059 0.128 0.000 1.585 393 L HN 0.113 nan 8.230 nan 0.000 0.430 394 S N 0.158 115.892 115.700 0.057 0.000 2.411 394 S HA 0.301 4.758 4.470 -0.021 0.000 0.294 394 S C 1.441 176.050 174.600 0.015 0.000 1.115 394 S CA -0.388 57.828 58.200 0.026 0.000 1.071 394 S CB 1.545 64.752 63.200 0.013 0.000 0.967 394 S HN 0.618 nan 8.310 nan 0.000 0.488 395 G N 1.935 110.740 108.800 0.009 0.000 2.679 395 G HA2 -0.124 3.824 3.960 -0.021 0.000 0.212 395 G HA3 -0.124 3.824 3.960 -0.021 0.000 0.212 395 G C 0.780 175.664 174.900 -0.026 0.000 1.137 395 G CA 0.176 45.274 45.100 -0.004 0.000 0.787 395 G HN 0.780 nan 8.290 nan 0.000 0.534 396 D N 0.049 120.428 120.400 -0.036 0.000 2.336 396 D HA 0.046 4.674 4.640 -0.021 0.000 0.228 396 D C 0.515 176.746 176.300 -0.116 0.000 1.120 396 D CA -0.343 53.621 54.000 -0.061 0.000 0.839 396 D CB 0.227 40.999 40.800 -0.047 0.000 0.932 396 D HN -0.014 nan 8.370 nan 0.000 0.509 397 R N 1.324 121.740 120.500 -0.139 0.000 2.582 397 R HA 0.329 4.657 4.340 -0.021 0.000 0.271 397 R C -2.385 173.718 176.300 -0.328 0.000 1.078 397 R CA -1.947 53.975 56.100 -0.298 0.000 1.127 397 R CB -0.590 29.573 30.300 -0.229 0.000 1.038 397 R HN 0.037 nan 8.270 nan 0.000 0.500 398 P HA 0.119 nan 4.420 nan 0.000 0.271 398 P C 0.575 177.789 177.300 -0.144 0.000 1.233 398 P CA 0.620 63.529 63.100 -0.319 0.000 0.764 398 P CB 0.561 32.050 31.700 -0.352 0.000 0.825 399 G N 2.613 111.375 108.800 -0.064 0.000 2.213 399 G HA2 -0.224 3.723 3.960 -0.021 0.000 0.236 399 G HA3 -0.224 3.723 3.960 -0.021 0.000 0.236 399 G C 0.088 174.985 174.900 -0.005 0.000 0.991 399 G CA -0.555 44.541 45.100 -0.006 0.000 0.629 399 G HN 0.457 nan 8.290 nan 0.000 0.517 400 L N 1.292 122.501 121.223 -0.022 0.000 2.640 400 L HA 0.103 4.431 4.340 -0.021 0.000 0.280 400 L C 2.164 179.025 176.870 -0.016 0.000 1.229 400 L CA -0.044 54.787 54.840 -0.015 0.000 0.919 400 L CB 0.342 42.386 42.059 -0.025 0.000 1.168 400 L HN 0.190 nan 8.230 nan 0.000 0.496 401 L N 2.446 123.660 121.223 -0.014 0.000 2.049 401 L HA 0.004 4.331 4.340 -0.021 0.000 0.203 401 L C 1.051 177.910 176.870 -0.018 0.000 1.074 401 L CA 0.987 55.819 54.840 -0.014 0.000 0.749 401 L CB -0.193 41.857 42.059 -0.014 0.000 0.907 401 L HN 0.646 nan 8.230 nan 0.000 0.439 402 N N -0.147 118.539 118.700 -0.023 0.000 2.558 402 N HA 0.178 4.906 4.740 -0.021 0.000 0.242 402 N C 0.432 175.929 175.510 -0.022 0.000 0.979 402 N CA -0.011 53.025 53.050 -0.022 0.000 0.931 402 N CB 2.235 40.706 38.487 -0.028 0.000 1.122 402 N HN -0.163 nan 8.380 nan 0.000 0.508 403 V N 3.080 122.984 119.914 -0.016 0.000 2.725 403 V HA -0.045 4.063 4.120 -0.021 0.000 0.247 403 V C 2.451 178.541 176.094 -0.007 0.000 1.058 403 V CA 0.817 63.109 62.300 -0.013 0.000 1.080 403 V CB -0.126 31.689 31.823 -0.014 0.000 0.713 403 V HN 0.547 nan 8.190 nan 0.000 0.465 404 K N 0.856 121.253 120.400 -0.006 0.000 2.009 404 K HA -0.150 4.158 4.320 -0.021 0.000 0.210 404 K C 0.093 176.693 176.600 0.000 0.000 1.049 404 K CA 2.278 58.565 56.287 -0.001 0.000 0.929 404 K CB -1.433 31.066 32.500 -0.002 0.000 0.714 404 K HN 0.400 nan 8.250 nan 0.000 0.440 405 P HA -0.154 nan 4.420 nan 0.000 0.215 405 P C 1.771 179.070 177.300 -0.002 0.000 1.153 405 P CA 1.400 64.495 63.100 -0.008 0.000 0.853 405 P CB -0.129 31.558 31.700 -0.021 0.000 0.788 406 I N 0.312 120.878 120.570 -0.005 0.000 2.252 406 I HA -0.195 3.963 4.170 -0.021 0.000 0.245 406 I C 2.525 178.658 176.117 0.027 0.000 1.102 406 I CA 1.486 62.791 61.300 0.009 0.000 1.385 406 I CB -0.675 37.327 38.000 0.004 0.000 1.064 406 I HN -0.034 nan 8.210 nan 0.000 0.414 407 E N 0.549 120.762 120.200 0.021 0.000 2.204 407 E HA -0.193 4.145 4.350 -0.021 0.000 0.194 407 E C 1.460 178.080 176.600 0.035 0.000 0.989 407 E CA 0.894 57.311 56.400 0.028 0.000 0.824 407 E CB -0.087 29.625 29.700 0.021 0.000 0.756 407 E HN 0.515 nan 8.360 nan 0.000 0.477 408 D N 0.757 121.174 120.400 0.029 0.000 2.183 408 D HA -0.082 4.546 4.640 -0.021 0.000 0.203 408 D C 2.008 178.333 176.300 0.042 0.000 0.969 408 D CA 0.739 54.757 54.000 0.031 0.000 0.842 408 D CB 0.072 40.885 40.800 0.022 0.000 0.957 408 D HN 0.222 nan 8.370 nan 0.000 0.484 409 I N 0.794 121.392 120.570 0.047 0.000 2.193 409 I HA -0.245 3.913 4.170 -0.021 0.000 0.240 409 I C 2.716 178.877 176.117 0.074 0.000 1.084 409 I CA 0.867 62.205 61.300 0.063 0.000 1.365 409 I CB -0.222 37.823 38.000 0.075 0.000 1.064 409 I HN -0.079 nan 8.210 nan 0.000 0.410 410 Q N 0.873 120.718 119.800 0.074 0.000 2.096 410 Q HA -0.268 4.059 4.340 -0.021 0.000 0.204 410 Q C 1.677 177.730 176.000 0.090 0.000 0.982 410 Q CA 1.951 57.803 55.803 0.082 0.000 0.850 410 Q CB 0.022 28.802 28.738 0.070 0.000 0.901 410 Q HN 0.438 nan 8.270 nan 0.000 0.422 411 D N -0.140 120.305 120.400 0.076 0.000 2.221 411 D HA -0.146 4.481 4.640 -0.021 0.000 0.204 411 D C 1.327 177.674 176.300 0.078 0.000 0.982 411 D CA 1.076 55.123 54.000 0.078 0.000 0.857 411 D CB -0.245 40.590 40.800 0.058 0.000 0.934 411 D HN 0.297 nan 8.370 nan 0.000 0.475 412 N N -0.528 118.215 118.700 0.072 0.000 2.300 412 N HA 0.037 4.765 4.740 -0.021 0.000 0.179 412 N C 1.827 177.388 175.510 0.086 0.000 1.016 412 N CA 0.277 53.368 53.050 0.068 0.000 0.876 412 N CB 0.186 38.710 38.487 0.061 0.000 0.979 412 N HN 0.078 nan 8.380 nan 0.000 0.432 413 L N -0.206 121.079 121.223 0.104 0.000 2.049 413 L HA -0.008 4.320 4.340 -0.021 0.000 0.203 413 L C 1.919 178.887 176.870 0.163 0.000 1.074 413 L CA 0.644 55.560 54.840 0.127 0.000 0.749 413 L CB -0.444 41.691 42.059 0.127 0.000 0.907 413 L HN 0.160 nan 8.230 nan 0.000 0.439 414 L N -0.437 120.900 121.223 0.191 0.000 2.079 414 L HA -0.284 4.044 4.340 -0.021 0.000 0.210 414 L C 2.688 179.708 176.870 0.250 0.000 1.081 414 L CA 1.318 56.348 54.840 0.317 0.000 0.752 414 L CB -0.460 41.787 42.059 0.313 0.000 0.896 414 L HN 0.356 nan 8.230 nan 0.000 0.433 415 Q N -0.224 119.648 119.800 0.120 0.000 2.002 415 Q HA -0.242 4.086 4.340 -0.021 0.000 0.204 415 Q C 2.343 178.327 176.000 -0.026 0.000 0.988 415 Q CA 2.127 57.934 55.803 0.007 0.000 0.843 415 Q CB -0.235 28.515 28.738 0.020 0.000 0.908 415 Q HN 0.507 nan 8.270 nan 0.000 0.420 416 A N 0.282 123.125 122.820 0.037 0.000 1.986 416 A HA -0.205 4.103 4.320 -0.021 0.000 0.220 416 A C 1.950 179.564 177.584 0.051 0.000 1.171 416 A CA 1.497 53.560 52.037 0.042 0.000 0.640 416 A CB -0.752 18.294 19.000 0.076 0.000 0.811 416 A HN 0.500 nan 8.150 nan 0.000 0.451 417 L N -0.113 121.178 121.223 0.114 0.000 2.044 417 L HA -0.088 4.240 4.340 -0.021 0.000 0.205 417 L C 2.224 179.142 176.870 0.080 0.000 1.075 417 L CA 2.633 57.585 54.840 0.187 0.000 0.747 417 L CB -0.770 41.526 42.059 0.396 0.000 0.903 417 L HN 0.575 nan 8.230 nan 0.000 0.435 418 E N -0.670 119.379 120.200 -0.252 0.000 2.038 418 E HA -0.289 4.049 4.350 -0.021 0.000 0.195 418 E C 2.214 178.632 176.600 -0.304 0.000 1.000 418 E CA 1.813 57.747 56.400 -0.778 0.000 0.803 418 E CB -0.312 28.465 29.700 -1.538 0.000 0.750 418 E HN 0.424 nan 8.360 nan 0.000 0.448 419 L N 1.461 122.560 121.223 -0.207 0.000 2.012 419 L HA -0.244 4.084 4.340 -0.021 0.000 0.210 419 L C 2.516 179.357 176.870 -0.048 0.000 1.073 419 L CA 2.330 57.106 54.840 -0.106 0.000 0.748 419 L CB -1.006 41.012 42.059 -0.068 0.000 0.891 419 L HN 0.193 nan 8.230 nan 0.000 0.431 420 Q N -0.320 119.469 119.800 -0.018 0.000 2.061 420 Q HA -0.209 4.119 4.340 -0.021 0.000 0.204 420 Q C 2.094 178.118 176.000 0.041 0.000 0.984 420 Q CA 2.387 58.199 55.803 0.015 0.000 0.846 420 Q CB -0.636 28.122 28.738 0.033 0.000 0.902 420 Q HN 0.641 nan 8.270 nan 0.000 0.421 421 L N -0.207 121.045 121.223 0.048 0.000 2.141 421 L HA -0.131 4.197 4.340 -0.021 0.000 0.209 421 L C 2.366 179.282 176.870 0.077 0.000 1.094 421 L CA 1.402 56.287 54.840 0.075 0.000 0.763 421 L CB -0.366 41.734 42.059 0.070 0.000 0.908 421 L HN 0.197 nan 8.230 nan 0.000 0.437 422 K N -0.024 120.388 120.400 0.020 0.000 2.217 422 K HA -0.042 4.265 4.320 -0.021 0.000 0.202 422 K C 2.013 178.623 176.600 0.017 0.000 1.051 422 K CA 0.857 57.151 56.287 0.012 0.000 0.952 422 K CB 0.086 32.568 32.500 -0.029 0.000 0.736 422 K HN 0.280 nan 8.250 nan 0.000 0.453 423 L N 0.194 121.425 121.223 0.012 0.000 2.249 423 L HA -0.035 4.293 4.340 -0.021 0.000 0.207 423 L C 1.959 178.821 176.870 -0.013 0.000 1.090 423 L CA 0.613 55.452 54.840 -0.002 0.000 0.802 423 L CB -0.125 41.929 42.059 -0.007 0.000 0.947 423 L HN 0.128 nan 8.230 nan 0.000 0.453 424 N N -0.940 117.766 118.700 0.009 0.000 2.415 424 N HA -0.077 4.651 4.740 -0.021 0.000 0.176 424 N C 0.534 175.892 175.510 -0.253 0.000 1.042 424 N CA 0.762 53.765 53.050 -0.078 0.000 0.902 424 N CB 0.341 38.826 38.487 -0.003 0.000 0.986 424 N HN 0.263 nan 8.380 nan 0.000 0.447 425 H N -0.710 118.336 119.070 -0.041 0.000 2.616 425 H HA 0.215 4.767 4.556 -0.007 0.000 0.229 425 H C -1.912 173.398 175.328 -0.030 0.000 1.418 425 H CA -1.111 54.913 56.048 -0.040 0.000 1.248 425 H CB 1.219 30.953 29.762 -0.047 0.000 1.822 425 H HN 0.285 nan 8.280 nan 0.000 0.522 426 P HA -0.181 nan 4.420 nan 0.000 0.229 426 P C 1.232 178.544 177.300 0.019 0.000 1.150 426 P CA 1.221 64.332 63.100 0.019 0.000 0.765 426 P CB 0.476 32.173 31.700 -0.005 0.000 0.783 427 E N -0.617 119.599 120.200 0.027 0.000 2.330 427 E HA 0.018 4.355 4.350 -0.021 0.000 0.200 427 E C 0.658 177.273 176.600 0.025 0.000 0.922 427 E CA 0.184 56.595 56.400 0.018 0.000 0.935 427 E CB -0.633 29.072 29.700 0.008 0.000 0.917 427 E HN -0.040 nan 8.360 nan 0.000 0.491 428 S N 2.466 118.195 115.700 0.048 0.000 2.503 428 S HA 0.135 4.593 4.470 -0.021 0.000 0.317 428 S C 0.055 174.662 174.600 0.012 0.000 1.162 428 S CA -0.100 58.115 58.200 0.025 0.000 1.124 428 S CB -0.500 62.713 63.200 0.021 0.000 1.207 428 S HN 0.331 nan 8.310 nan 0.000 0.538 429 S N 5.145 120.848 115.700 0.005 0.000 2.549 429 S HA 0.210 4.667 4.470 -0.021 0.000 0.279 429 S C 0.257 174.862 174.600 0.009 0.000 1.321 429 S CA -0.600 57.605 58.200 0.009 0.000 1.054 429 S CB 0.669 63.873 63.200 0.007 0.000 0.899 429 S HN 0.751 nan 8.310 nan 0.000 0.497 430 Q N -0.262 119.555 119.800 0.028 0.000 2.457 430 Q HA -0.184 4.144 4.340 -0.021 0.000 0.283 430 Q C 0.466 176.486 176.000 0.034 0.000 1.234 430 Q CA 0.527 56.359 55.803 0.048 0.000 0.877 430 Q CB -1.924 26.835 28.738 0.035 0.000 1.250 430 Q HN 0.846 nan 8.270 nan 0.000 0.481 431 L N -0.795 120.440 121.223 0.020 0.000 2.056 431 L HA -0.081 4.247 4.340 -0.021 0.000 0.207 431 L C 1.851 178.726 176.870 0.008 0.000 1.078 431 L CA 2.147 56.960 54.840 -0.044 0.000 0.749 431 L CB -0.501 41.490 42.059 -0.113 0.000 0.901 431 L HN 0.375 nan 8.230 nan 0.000 0.433 432 F N 0.563 120.472 119.950 -0.069 0.000 2.065 432 F HA -0.280 4.234 4.527 -0.022 0.000 0.298 432 F C 2.324 178.116 175.800 -0.013 0.000 1.112 432 F CA 1.921 59.902 58.000 -0.033 0.000 1.212 432 F CB -0.824 38.173 39.000 -0.005 0.000 0.975 432 F HN 0.151 nan 8.300 nan 0.000 0.476 433 A N -0.097 122.744 122.820 0.034 0.000 1.930 433 A HA -0.174 4.134 4.320 -0.021 0.000 0.217 433 A C 2.252 179.783 177.584 -0.088 0.000 1.175 433 A CA 1.675 53.671 52.037 -0.067 0.000 0.627 433 A CB -0.635 18.387 19.000 0.036 0.000 0.815 433 A HN 0.475 nan 8.150 nan 0.000 0.443 434 K N -0.998 119.362 120.400 -0.067 0.000 2.155 434 K HA -0.031 4.277 4.320 -0.021 0.000 0.203 434 K C 1.858 178.396 176.600 -0.103 0.000 1.052 434 K CA 1.009 57.251 56.287 -0.076 0.000 0.948 434 K CB -0.250 32.200 32.500 -0.083 0.000 0.728 434 K HN 0.408 nan 8.250 nan 0.000 0.448 435 L N 1.508 122.637 121.223 -0.156 0.000 1.988 435 L HA -0.107 4.221 4.340 -0.021 0.000 0.207 435 L C 1.859 178.676 176.870 -0.088 0.000 1.071 435 L CA 1.525 56.246 54.840 -0.198 0.000 0.744 435 L CB -0.553 41.334 42.059 -0.286 0.000 0.893 435 L HN 0.071 nan 8.230 nan 0.000 0.433 436 L N -0.619 120.533 121.223 -0.119 0.000 2.189 436 L HA -0.263 4.064 4.340 -0.021 0.000 0.214 436 L C 2.519 179.407 176.870 0.030 0.000 1.097 436 L CA 1.241 56.065 54.840 -0.027 0.000 0.764 436 L CB -0.728 41.213 42.059 -0.198 0.000 0.900 436 L HN 0.464 nan 8.230 nan 0.000 0.436 437 Q N -0.317 119.483 119.800 0.001 0.000 2.436 437 Q HA -0.118 4.210 4.340 -0.021 0.000 0.209 437 Q C 1.805 177.860 176.000 0.092 0.000 0.965 437 Q CA 0.560 56.383 55.803 0.033 0.000 0.910 437 Q CB 0.077 28.821 28.738 0.010 0.000 0.980 437 Q HN 0.338 nan 8.270 nan 0.000 0.491 438 K N 0.248 120.735 120.400 0.144 0.000 2.432 438 K HA 0.026 4.334 4.320 -0.021 0.000 0.196 438 K C 1.779 178.540 176.600 0.268 0.000 1.038 438 K CA 0.439 56.884 56.287 0.264 0.000 0.986 438 K CB 0.062 32.797 32.500 0.392 0.000 0.782 438 K HN 0.275 nan 8.250 nan 0.000 0.485 439 M N 0.433 120.161 119.600 0.213 0.000 2.106 439 M HA -0.153 4.315 4.480 -0.021 0.000 0.259 439 M C 1.850 178.199 176.300 0.082 0.000 1.068 439 M CA 1.683 57.075 55.300 0.153 0.000 1.100 439 M CB -1.501 31.168 32.600 0.115 0.000 1.351 439 M HN 0.039 nan 8.290 nan 0.000 0.404 440 T N 0.600 115.202 114.554 0.079 0.000 2.746 440 T HA -0.158 4.179 4.350 -0.021 0.000 0.267 440 T C 1.283 176.008 174.700 0.041 0.000 1.039 440 T CA 1.860 63.990 62.100 0.050 0.000 1.142 440 T CB -0.435 68.463 68.868 0.050 0.000 0.866 440 T HN 0.382 nan 8.240 nan 0.000 0.444 441 D N 0.936 121.388 120.400 0.086 0.000 2.097 441 D HA -0.015 4.612 4.640 -0.021 0.000 0.195 441 D C 2.063 178.279 176.300 -0.141 0.000 0.989 441 D CA 0.704 54.752 54.000 0.080 0.000 0.827 441 D CB -0.346 40.656 40.800 0.337 0.000 0.966 441 D HN 0.245 nan 8.370 nan 0.000 0.456 442 L N 0.495 121.590 121.223 -0.213 0.000 1.989 442 L HA -0.171 4.157 4.340 -0.021 0.000 0.211 442 L C 2.572 179.345 176.870 -0.162 0.000 1.071 442 L CA 1.183 55.810 54.840 -0.356 0.000 0.749 442 L CB -0.348 41.592 42.059 -0.199 0.000 0.890 442 L HN 0.047 nan 8.230 nan 0.000 0.431 443 R N -0.070 120.393 120.500 -0.061 0.000 2.096 443 R HA -0.250 4.078 4.340 -0.021 0.000 0.240 443 R C 2.179 178.467 176.300 -0.019 0.000 1.139 443 R CA 1.919 58.010 56.100 -0.015 0.000 0.952 443 R CB -0.703 29.598 30.300 0.002 0.000 0.854 443 R HN 0.417 nan 8.270 nan 0.000 0.436 444 Q N 1.394 121.174 119.800 -0.034 0.000 2.020 444 Q HA -0.148 4.179 4.340 -0.021 0.000 0.202 444 Q C 1.927 177.901 176.000 -0.044 0.000 0.982 444 Q CA 1.619 57.406 55.803 -0.026 0.000 0.838 444 Q CB -0.471 28.259 28.738 -0.014 0.000 0.899 444 Q HN 0.205 nan 8.270 nan 0.000 0.423 445 I N -0.100 120.406 120.570 -0.108 0.000 2.208 445 I HA -0.236 3.922 4.170 -0.021 0.000 0.245 445 I C 2.251 178.305 176.117 -0.106 0.000 1.097 445 I CA 0.912 62.113 61.300 -0.164 0.000 1.363 445 I CB -0.603 37.188 38.000 -0.348 0.000 1.051 445 I HN 0.130 nan 8.210 nan 0.000 0.413 446 V N -0.173 119.717 119.914 -0.040 0.000 2.295 446 V HA -0.304 3.803 4.120 -0.021 0.000 0.246 446 V C 2.415 178.599 176.094 0.150 0.000 1.049 446 V CA 2.406 64.773 62.300 0.112 0.000 1.024 446 V CB -1.110 30.797 31.823 0.140 0.000 0.648 446 V HN 0.456 nan 8.190 nan 0.000 0.447 447 T N -0.412 114.191 114.554 0.082 0.000 2.708 447 T HA -0.254 4.084 4.350 -0.021 0.000 0.266 447 T C 1.881 176.631 174.700 0.083 0.000 1.037 447 T CA 1.865 64.010 62.100 0.075 0.000 1.146 447 T CB -0.253 68.630 68.868 0.025 0.000 0.865 447 T HN 0.672 nan 8.240 nan 0.000 0.435 448 E N 0.078 120.308 120.200 0.050 0.000 2.118 448 E HA -0.270 4.068 4.350 -0.021 0.000 0.195 448 E C 2.058 178.687 176.600 0.048 0.000 0.992 448 E CA 1.377 57.792 56.400 0.025 0.000 0.804 448 E CB -0.144 29.550 29.700 -0.009 0.000 0.741 448 E HN 0.664 nan 8.360 nan 0.000 0.458 449 H N -0.009 119.076 119.070 0.025 0.000 2.290 449 H HA -0.117 4.427 4.556 -0.020 0.000 0.298 449 H C 2.003 177.414 175.328 0.138 0.000 1.087 449 H CA 2.326 58.450 56.048 0.128 0.000 1.291 449 H CB -0.372 29.505 29.762 0.191 0.000 1.369 449 H HN 0.054 nan 8.280 nan 0.000 0.492 450 V N 0.915 120.932 119.914 0.171 0.000 2.370 450 V HA -0.352 3.756 4.120 -0.021 0.000 0.252 450 V C 2.369 178.471 176.094 0.013 0.000 1.068 450 V CA 2.324 64.668 62.300 0.073 0.000 1.061 450 V CB -0.645 31.293 31.823 0.193 0.000 0.656 450 V HN 0.560 nan 8.190 nan 0.000 0.455 451 Q N -0.642 119.204 119.800 0.076 0.000 2.020 451 Q HA -0.172 4.156 4.340 -0.021 0.000 0.202 451 Q C 2.357 178.266 176.000 -0.152 0.000 0.982 451 Q CA 1.647 57.485 55.803 0.059 0.000 0.838 451 Q CB -0.316 28.466 28.738 0.073 0.000 0.899 451 Q HN 0.508 nan 8.270 nan 0.000 0.423 452 L N 0.570 121.651 121.223 -0.237 0.000 2.081 452 L HA -0.250 4.077 4.340 -0.021 0.000 0.212 452 L C 2.264 178.970 176.870 -0.274 0.000 1.080 452 L CA 1.059 55.642 54.840 -0.429 0.000 0.754 452 L CB -0.341 41.174 42.059 -0.906 0.000 0.893 452 L HN 0.259 nan 8.230 nan 0.000 0.433 453 L N -1.123 119.987 121.223 -0.189 0.000 2.191 453 L HA -0.213 4.114 4.340 -0.021 0.000 0.212 453 L C 2.736 179.467 176.870 -0.233 0.000 1.103 453 L CA 0.764 55.501 54.840 -0.171 0.000 0.769 453 L CB -0.454 41.386 42.059 -0.366 0.000 0.908 453 L HN 0.367 nan 8.230 nan 0.000 0.438 454 Q N -0.464 119.158 119.800 -0.297 0.000 2.046 454 Q HA -0.132 4.196 4.340 -0.021 0.000 0.200 454 Q C 2.470 178.319 176.000 -0.250 0.000 0.975 454 Q CA 1.313 56.914 55.803 -0.336 0.000 0.836 454 Q CB -0.689 27.739 28.738 -0.516 0.000 0.896 454 Q HN 0.357 nan 8.270 nan 0.000 0.428 455 V N 2.504 122.272 119.914 -0.242 0.000 2.231 455 V HA -0.285 3.823 4.120 -0.021 0.000 0.248 455 V C 2.476 178.438 176.094 -0.220 0.000 1.054 455 V CA 2.210 64.377 62.300 -0.222 0.000 1.015 455 V CB -0.984 30.688 31.823 -0.253 0.000 0.638 455 V HN 0.467 nan 8.190 nan 0.000 0.444 456 I N -1.100 119.316 120.570 -0.256 0.000 2.454 456 I HA -0.194 3.964 4.170 -0.021 0.000 0.254 456 I C 2.360 178.375 176.117 -0.170 0.000 1.156 456 I CA 1.971 63.115 61.300 -0.261 0.000 1.433 456 I CB -0.634 37.148 38.000 -0.364 0.000 1.082 456 I HN 0.208 nan 8.210 nan 0.000 0.432 457 K N 1.249 121.556 120.400 -0.155 0.000 2.209 457 K HA -0.119 4.188 4.320 -0.021 0.000 0.204 457 K C 1.819 178.364 176.600 -0.093 0.000 1.048 457 K CA 1.076 57.297 56.287 -0.110 0.000 0.940 457 K CB 0.184 32.607 32.500 -0.128 0.000 0.729 457 K HN 0.248 nan 8.250 nan 0.000 0.451 458 K N -0.630 119.705 120.400 -0.110 0.000 2.287 458 K HA 0.022 4.330 4.320 -0.021 0.000 0.199 458 K C 2.049 178.604 176.600 -0.075 0.000 1.061 458 K CA 1.390 57.626 56.287 -0.086 0.000 0.976 458 K CB 0.170 32.614 32.500 -0.093 0.000 0.898 458 K HN 0.312 nan 8.250 nan 0.000 0.492 459 T N -0.422 114.075 114.554 -0.095 0.000 3.067 459 T HA 0.070 4.407 4.350 -0.021 0.000 0.261 459 T C 0.437 175.104 174.700 -0.054 0.000 1.110 459 T CA 0.388 62.441 62.100 -0.078 0.000 1.113 459 T CB 0.160 68.965 68.868 -0.106 0.000 0.917 459 T HN -0.111 nan 8.240 nan 0.000 0.499 460 E N 2.464 122.628 120.200 -0.060 0.000 2.683 460 E HA 0.221 4.558 4.350 -0.021 0.000 0.224 460 E C 0.486 177.075 176.600 -0.018 0.000 1.046 460 E CA -0.159 56.226 56.400 -0.025 0.000 0.811 460 E CB 0.963 30.650 29.700 -0.021 0.000 1.296 460 E HN 0.556 nan 8.360 nan 0.000 0.421 461 T N -2.148 112.400 114.554 -0.010 0.000 3.160 461 T HA -0.080 4.257 4.350 -0.021 0.000 0.257 461 T C 0.657 175.364 174.700 0.011 0.000 1.147 461 T CA 0.343 62.441 62.100 -0.004 0.000 1.064 461 T CB -0.042 68.823 68.868 -0.007 0.000 0.949 461 T HN 0.193 nan 8.240 nan 0.000 0.526 462 D N -0.494 119.917 120.400 0.018 0.000 2.538 462 D HA 0.171 4.799 4.640 -0.021 0.000 0.231 462 D C 1.356 177.683 176.300 0.045 0.000 1.229 462 D CA -0.417 53.599 54.000 0.028 0.000 0.828 462 D CB 0.068 40.882 40.800 0.023 0.000 1.035 462 D HN 0.205 nan 8.370 nan 0.000 0.495 463 M N 1.883 121.514 119.600 0.051 0.000 2.099 463 M HA -0.069 4.399 4.480 -0.021 0.000 0.262 463 M C -0.088 176.285 176.300 0.122 0.000 1.067 463 M CA 1.291 56.643 55.300 0.087 0.000 1.124 463 M CB -0.630 32.011 32.600 0.068 0.000 1.353 463 M HN 0.282 nan 8.290 nan 0.000 0.410 464 S N -0.012 115.751 115.700 0.105 0.000 3.098 464 S HA -0.084 4.374 4.470 -0.021 0.000 0.805 464 S C -0.675 174.021 174.600 0.159 0.000 0.883 464 S CA -0.189 58.075 58.200 0.107 0.000 1.384 464 S CB -2.029 61.219 63.200 0.080 0.000 1.040 464 S HN 0.408 nan 8.310 nan 0.000 0.525 465 L N 3.996 125.318 121.223 0.164 0.000 2.331 465 L HA 0.542 4.870 4.340 -0.021 0.000 0.275 465 L C 1.218 178.197 176.870 0.183 0.000 1.022 465 L CA -0.358 54.615 54.840 0.222 0.000 0.812 465 L CB 1.407 43.633 42.059 0.278 0.000 1.257 465 L HN 0.980 nan 8.230 nan 0.000 0.435 466 H N 4.084 123.214 119.070 0.100 0.000 2.848 466 H HA 0.062 4.606 4.556 -0.020 0.000 0.341 466 H C -1.773 173.573 175.328 0.029 0.000 1.060 466 H CA -1.110 54.968 56.048 0.051 0.000 1.444 466 H CB 1.477 31.250 29.762 0.020 0.000 1.446 466 H HN 0.290 nan 8.280 nan 0.000 0.583 467 P HA -0.204 nan 4.420 nan 0.000 0.216 467 P C 1.771 179.173 177.300 0.170 0.000 1.153 467 P CA 0.766 63.944 63.100 0.129 0.000 0.858 467 P CB 0.229 31.952 31.700 0.038 0.000 0.789 468 L N -1.260 120.158 121.223 0.325 0.000 2.042 468 L HA -0.172 4.156 4.340 -0.021 0.000 0.210 468 L C 1.995 178.807 176.870 -0.097 0.000 1.076 468 L CA 1.995 56.857 54.840 0.037 0.000 0.749 468 L CB -1.426 40.538 42.059 -0.159 0.000 0.893 468 L HN -0.112 nan 8.230 nan 0.000 0.432 469 L N -1.013 120.145 121.223 -0.109 0.000 2.156 469 L HA -0.116 4.212 4.340 -0.021 0.000 0.208 469 L C 2.548 179.208 176.870 -0.349 0.000 1.095 469 L CA 1.376 56.016 54.840 -0.334 0.000 0.770 469 L CB -0.926 41.020 42.059 -0.188 0.000 0.914 469 L HN 0.394 nan 8.230 nan 0.000 0.439 470 Q N -0.826 118.963 119.800 -0.017 0.000 2.170 470 Q HA -0.238 4.090 4.340 -0.021 0.000 0.203 470 Q C 2.072 178.084 176.000 0.019 0.000 0.976 470 Q CA 1.449 57.305 55.803 0.088 0.000 0.858 470 Q CB 0.035 28.836 28.738 0.105 0.000 0.907 470 Q HN 0.549 nan 8.270 nan 0.000 0.433 471 E N 0.077 120.253 120.200 -0.040 0.000 2.158 471 E HA -0.143 4.194 4.350 -0.021 0.000 0.191 471 E C 1.803 178.337 176.600 -0.109 0.000 0.982 471 E CA 0.394 56.765 56.400 -0.049 0.000 0.823 471 E CB 0.273 29.948 29.700 -0.041 0.000 0.766 471 E HN 0.247 nan 8.360 nan 0.000 0.468 472 I N 0.589 121.032 120.570 -0.212 0.000 2.353 472 I HA -0.218 3.940 4.170 -0.021 0.000 0.248 472 I C 1.633 177.618 176.117 -0.221 0.000 1.119 472 I CA 1.203 62.331 61.300 -0.286 0.000 1.417 472 I CB -1.037 36.739 38.000 -0.375 0.000 1.078 472 I HN 0.206 nan 8.210 nan 0.000 0.421 473 Y N 1.208 121.473 120.300 -0.059 0.000 2.583 473 Y HA -0.015 4.522 4.550 -0.021 0.000 0.293 473 Y C 2.284 178.171 175.900 -0.022 0.000 1.157 473 Y CA -0.151 57.923 58.100 -0.043 0.000 1.315 473 Y CB -0.947 37.523 38.460 0.018 0.000 1.021 473 Y HN 0.178 nan 8.280 nan 0.000 0.536 474 K N 0.660 121.114 120.400 0.091 0.000 2.030 474 K HA -0.247 4.061 4.320 -0.021 0.000 0.222 474 K C 0.367 177.015 176.600 0.080 0.000 1.056 474 K CA 2.437 58.763 56.287 0.065 0.000 0.957 474 K CB -0.171 32.339 32.500 0.018 0.000 0.727 474 K HN 0.250 nan 8.250 nan 0.000 0.452 475 D N -0.150 120.286 120.400 0.061 0.000 2.501 475 D HA 0.032 4.659 4.640 -0.021 0.000 0.224 475 D C 0.831 177.219 176.300 0.146 0.000 1.202 475 D CA -0.104 53.962 54.000 0.109 0.000 0.829 475 D CB 0.573 41.450 40.800 0.128 0.000 1.023 475 D HN 0.156 nan 8.370 nan 0.000 0.499 476 L N 0.601 121.900 121.223 0.126 0.000 2.622 476 L HA 0.014 4.341 4.340 -0.021 0.000 0.233 476 L C 0.493 177.483 176.870 0.200 0.000 1.156 476 L CA 0.912 55.844 54.840 0.155 0.000 0.866 476 L CB -0.984 41.136 42.059 0.102 0.000 0.980 476 L HN 0.102 nan 8.230 nan 0.000 0.448 477 Y N 0.000 120.332 120.300 0.054 0.000 2.660 477 Y HA 0.000 4.538 4.550 -0.021 0.000 0.201 477 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 477 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758