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 2i4j_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 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 0.000 176.597 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N -0.222 115.473 115.700 -0.009 0.000 2.469 208 S HA -0.136 4.336 4.470 0.004 0.000 0.238 208 S C 1.569 176.165 174.600 -0.007 0.000 0.998 208 S CA 1.313 59.506 58.200 -0.012 0.000 0.957 208 S CB -0.066 63.124 63.200 -0.015 0.000 0.764 208 S HN 0.533 nan 8.310 nan 0.000 0.514 209 A N 2.136 124.954 122.820 -0.003 0.000 1.930 209 A HA 0.033 4.356 4.320 0.004 0.000 0.215 209 A C 1.737 179.324 177.584 0.005 0.000 1.176 209 A CA 1.284 53.322 52.037 0.001 0.000 0.632 209 A CB -0.657 18.344 19.000 0.001 0.000 0.819 209 A HN 0.537 nan 8.150 nan 0.000 0.445 210 D N 0.193 120.595 120.400 0.003 0.000 2.183 210 D HA -0.053 4.589 4.640 0.004 0.000 0.203 210 D C 1.716 178.024 176.300 0.012 0.000 0.969 210 D CA 0.720 54.723 54.000 0.005 0.000 0.842 210 D CB -0.189 40.612 40.800 0.002 0.000 0.957 210 D HN 0.432 nan 8.370 nan 0.000 0.484 211 L N 0.122 121.351 121.223 0.010 0.000 2.179 211 L HA 0.021 4.364 4.340 0.004 0.000 0.208 211 L C 2.306 179.190 176.870 0.023 0.000 1.096 211 L CA 0.602 55.450 54.840 0.014 0.000 0.779 211 L CB -0.103 41.955 42.059 -0.002 0.000 0.922 211 L HN -0.042 nan 8.230 nan 0.000 0.443 212 R N 0.264 120.774 120.500 0.017 0.000 2.093 212 R HA 0.037 4.380 4.340 0.004 0.000 0.224 212 R C 2.311 178.638 176.300 0.044 0.000 1.101 212 R CA 1.245 57.357 56.100 0.020 0.000 0.979 212 R CB -0.689 29.616 30.300 0.008 0.000 0.877 212 R HN 0.285 nan 8.270 nan 0.000 0.441 213 A N 1.542 124.389 122.820 0.044 0.000 1.877 213 A HA -0.149 4.174 4.320 0.004 0.000 0.216 213 A C 2.189 179.832 177.584 0.099 0.000 1.186 213 A CA 1.118 53.193 52.037 0.062 0.000 0.620 213 A CB -0.591 18.430 19.000 0.035 0.000 0.822 213 A HN 0.198 nan 8.150 nan 0.000 0.443 214 L N -0.101 121.168 121.223 0.078 0.000 2.012 214 L HA -0.125 4.217 4.340 0.004 0.000 0.210 214 L C 2.689 179.657 176.870 0.164 0.000 1.073 214 L CA 2.290 57.195 54.840 0.108 0.000 0.748 214 L CB -0.906 41.196 42.059 0.072 0.000 0.891 214 L HN 0.371 nan 8.230 nan 0.000 0.431 215 A N -0.743 122.150 122.820 0.122 0.000 1.865 215 A HA -0.240 4.082 4.320 0.004 0.000 0.217 215 A C 2.422 180.104 177.584 0.164 0.000 1.191 215 A CA 1.960 54.072 52.037 0.124 0.000 0.623 215 A CB -0.702 18.337 19.000 0.065 0.000 0.826 215 A HN 0.381 nan 8.150 nan 0.000 0.444 216 K N -0.629 119.860 120.400 0.148 0.000 2.057 216 K HA -0.205 4.117 4.320 0.004 0.000 0.207 216 K C 2.014 178.749 176.600 0.224 0.000 1.049 216 K CA 1.856 58.251 56.287 0.179 0.000 0.931 216 K CB -0.645 31.933 32.500 0.131 0.000 0.714 216 K HN 0.789 nan 8.250 nan 0.000 0.440 217 H N 0.636 119.780 119.070 0.122 0.000 2.353 217 H HA -0.085 4.473 4.556 0.004 0.000 0.300 217 H C 2.128 177.543 175.328 0.144 0.000 1.090 217 H CA 1.689 57.801 56.048 0.107 0.000 1.327 217 H CB 0.036 29.839 29.762 0.068 0.000 1.383 217 H HN 0.107 nan 8.280 nan 0.000 0.508 218 L N -0.334 120.995 121.223 0.177 0.000 2.056 218 L HA -0.197 4.145 4.340 0.004 0.000 0.207 218 L C 2.685 179.733 176.870 0.296 0.000 1.078 218 L CA 1.269 56.243 54.840 0.224 0.000 0.749 218 L CB -0.779 41.465 42.059 0.308 0.000 0.901 218 L HN 0.242 nan 8.230 nan 0.000 0.433 219 Y N 1.449 121.825 120.300 0.127 0.000 2.128 219 Y HA -0.318 4.235 4.550 0.004 0.000 0.284 219 Y C 2.328 178.319 175.900 0.151 0.000 1.154 219 Y CA 1.791 59.950 58.100 0.099 0.000 1.149 219 Y CB -0.370 38.115 38.460 0.041 0.000 0.976 219 Y HN 0.230 nan 8.280 nan 0.000 0.505 220 D N -0.562 119.842 120.400 0.007 0.000 2.104 220 D HA -0.175 4.467 4.640 0.004 0.000 0.194 220 D C 2.326 178.565 176.300 -0.102 0.000 0.994 220 D CA 1.931 55.869 54.000 -0.104 0.000 0.830 220 D CB -0.433 40.350 40.800 -0.028 0.000 0.959 220 D HN 0.374 nan 8.370 nan 0.000 0.452 221 S N -0.209 115.449 115.700 -0.071 0.000 2.402 221 S HA -0.169 4.303 4.470 0.004 0.000 0.229 221 S C 1.824 176.508 174.600 0.139 0.000 1.021 221 S CA 0.462 58.653 58.200 -0.015 0.000 0.974 221 S CB -0.371 62.777 63.200 -0.086 0.000 0.800 221 S HN 0.371 nan 8.310 nan 0.000 0.484 222 Y N 2.079 122.431 120.300 0.087 0.000 2.242 222 Y HA -0.058 4.495 4.550 0.004 0.000 0.291 222 Y C 1.862 177.717 175.900 -0.074 0.000 1.137 222 Y CA 1.034 59.122 58.100 -0.021 0.000 1.181 222 Y CB -0.231 38.218 38.460 -0.019 0.000 0.989 222 Y HN 0.100 nan 8.280 nan 0.000 0.527 223 I N 1.103 121.669 120.570 -0.007 0.000 2.252 223 I HA -0.247 3.926 4.170 0.004 0.000 0.245 223 I C 2.382 178.412 176.117 -0.144 0.000 1.102 223 I CA 1.565 62.795 61.300 -0.116 0.000 1.385 223 I CB -1.226 36.625 38.000 -0.248 0.000 1.064 223 I HN 0.296 nan 8.210 nan 0.000 0.414 224 K N 0.605 120.918 120.400 -0.145 0.000 2.097 224 K HA -0.106 4.216 4.320 0.004 0.000 0.205 224 K C 2.138 178.607 176.600 -0.219 0.000 1.050 224 K CA 1.537 57.737 56.287 -0.144 0.000 0.938 224 K CB 0.167 32.599 32.500 -0.114 0.000 0.718 224 K HN 0.105 nan 8.250 nan 0.000 0.442 225 S N -0.176 115.312 115.700 -0.354 0.000 2.425 225 S HA 0.084 4.556 4.470 0.004 0.000 0.225 225 S C -0.138 173.984 174.600 -0.797 0.000 1.024 225 S CA 0.373 58.205 58.200 -0.613 0.000 0.951 225 S CB 0.044 62.741 63.200 -0.838 0.000 0.796 225 S HN 0.152 nan 8.310 nan 0.000 0.498 226 F N 1.302 121.056 119.950 -0.326 0.000 2.375 226 F HA 0.416 4.945 4.527 0.003 0.000 0.361 226 F C -1.767 173.892 175.800 -0.236 0.000 1.117 226 F CA -2.639 55.157 58.000 -0.341 0.000 1.037 226 F CB 0.762 39.410 39.000 -0.588 0.000 1.192 226 F HN -0.091 nan 8.300 nan 0.000 0.452 227 P HA -0.178 nan 4.420 nan 0.000 0.213 227 P C 0.247 177.557 177.300 0.018 0.000 1.176 227 P CA 1.235 64.334 63.100 -0.001 0.000 0.919 227 P CB 0.335 32.041 31.700 0.010 0.000 0.791 228 L N 0.357 121.598 121.223 0.030 0.000 2.295 228 L HA 0.168 4.510 4.340 0.004 0.000 0.288 228 L C 0.610 177.502 176.870 0.037 0.000 1.079 228 L CA -0.605 54.258 54.840 0.039 0.000 0.830 228 L CB 0.323 42.408 42.059 0.045 0.000 1.200 228 L HN 0.102 nan 8.230 nan 0.000 0.438 229 T N -0.597 113.999 114.554 0.070 0.000 2.899 229 T HA 0.132 4.484 4.350 0.004 0.000 0.284 229 T C 0.995 175.779 174.700 0.140 0.000 1.004 229 T CA -0.745 61.437 62.100 0.136 0.000 1.043 229 T CB 1.697 70.677 68.868 0.187 0.000 1.013 229 T HN 0.567 nan 8.240 nan 0.000 0.518 230 K N 0.629 121.140 120.400 0.184 0.000 2.147 230 K HA -0.072 4.250 4.320 0.004 0.000 0.205 230 K C 2.344 179.017 176.600 0.121 0.000 1.049 230 K CA 1.149 57.523 56.287 0.145 0.000 0.936 230 K CB -0.742 31.851 32.500 0.155 0.000 0.722 230 K HN 0.748 nan 8.250 nan 0.000 0.446 231 A N 1.584 124.484 122.820 0.133 0.000 1.933 231 A HA -0.152 4.170 4.320 0.004 0.000 0.218 231 A C 2.065 179.702 177.584 0.088 0.000 1.175 231 A CA 1.294 53.395 52.037 0.106 0.000 0.628 231 A CB -0.389 18.683 19.000 0.120 0.000 0.814 231 A HN 0.144 nan 8.150 nan 0.000 0.444 232 K N 0.052 120.509 120.400 0.094 0.000 2.025 232 K HA -0.026 4.297 4.320 0.004 0.000 0.207 232 K C 2.176 178.819 176.600 0.072 0.000 1.049 232 K CA 1.466 57.799 56.287 0.077 0.000 0.933 232 K CB -0.557 31.988 32.500 0.076 0.000 0.714 232 K HN 0.367 nan 8.250 nan 0.000 0.438 233 A N 1.467 124.337 122.820 0.082 0.000 1.930 233 A HA -0.102 4.220 4.320 0.004 0.000 0.217 233 A C 2.096 179.727 177.584 0.078 0.000 1.175 233 A CA 0.932 53.021 52.037 0.086 0.000 0.627 233 A CB -0.259 18.800 19.000 0.098 0.000 0.815 233 A HN 0.175 nan 8.150 nan 0.000 0.443 234 R N -0.199 120.345 120.500 0.073 0.000 2.092 234 R HA -0.023 4.319 4.340 0.004 0.000 0.231 234 R C 2.390 178.713 176.300 0.039 0.000 1.119 234 R CA 1.295 57.430 56.100 0.058 0.000 0.970 234 R CB -1.155 29.178 30.300 0.056 0.000 0.864 234 R HN 0.525 nan 8.270 nan 0.000 0.440 235 A N 1.307 124.150 122.820 0.039 0.000 1.883 235 A HA -0.143 4.179 4.320 0.004 0.000 0.217 235 A C 2.315 179.907 177.584 0.012 0.000 1.186 235 A CA 1.307 53.359 52.037 0.025 0.000 0.624 235 A CB -0.520 18.499 19.000 0.031 0.000 0.822 235 A HN 0.185 nan 8.150 nan 0.000 0.444 236 I N -0.345 120.237 120.570 0.019 0.000 2.142 236 I HA -0.180 3.992 4.170 0.004 0.000 0.240 236 I C 1.650 177.741 176.117 -0.042 0.000 1.078 236 I CA 0.538 61.838 61.300 0.000 0.000 1.343 236 I CB -0.504 37.513 38.000 0.028 0.000 1.046 236 I HN 0.278 nan 8.210 nan 0.000 0.405 237 L N -0.019 121.193 121.223 -0.019 0.000 2.356 237 L HA -0.092 4.250 4.340 0.004 0.000 0.165 237 L C 1.292 178.123 176.870 -0.066 0.000 0.926 237 L CA 0.251 55.057 54.840 -0.058 0.000 1.088 237 L CB -0.534 41.553 42.059 0.047 0.000 1.518 237 L HN 0.156 nan 8.230 nan 0.000 0.470 238 T N 0.063 114.593 114.554 -0.039 0.000 2.393 238 T HA 0.295 4.647 4.350 0.004 0.000 0.225 238 T C -0.033 174.653 174.700 -0.024 0.000 1.123 238 T CA 0.624 62.707 62.100 -0.029 0.000 1.701 238 T CB -1.451 67.421 68.868 0.006 0.000 1.100 238 T HN 0.914 nan 8.240 nan 0.000 0.472 239 G N 3.935 112.712 108.800 -0.038 0.000 2.361 239 G HA2 0.202 4.165 3.960 0.004 0.000 0.331 239 G HA3 0.202 4.165 3.960 0.004 0.000 0.331 239 G C -0.141 174.737 174.900 -0.036 0.000 1.324 239 G CA -0.066 45.018 45.100 -0.026 0.000 0.984 239 G HN 0.778 nan 8.290 nan 0.000 0.586 240 K N -2.183 118.203 120.400 -0.025 0.000 2.409 240 K HA 0.532 4.854 4.320 0.004 0.000 0.237 240 K C 0.970 177.560 176.600 -0.016 0.000 1.083 240 K CA 0.967 57.239 56.287 -0.026 0.000 0.914 240 K CB -0.276 32.211 32.500 -0.021 0.000 1.300 240 K HN 1.251 nan 8.250 nan 0.000 0.454 241 T N 1.745 116.294 114.554 -0.007 0.000 4.131 241 T HA -0.108 4.244 4.350 0.004 0.000 0.347 241 T C -0.616 174.083 174.700 -0.001 0.000 0.755 241 T CA 0.978 63.078 62.100 0.000 0.000 1.936 241 T CB -2.306 66.565 68.868 0.005 0.000 1.861 241 T HN 0.568 nan 8.240 nan 0.000 0.863 242 T N 4.128 118.679 114.554 -0.005 0.000 2.576 242 T HA 0.281 4.634 4.350 0.004 0.000 0.251 242 T C 0.316 175.018 174.700 0.002 0.000 1.050 242 T CA 0.973 63.070 62.100 -0.005 0.000 1.286 242 T CB -0.231 68.633 68.868 -0.007 0.000 1.028 242 T HN 0.827 nan 8.240 nan 0.000 0.509 243 D N 2.666 123.069 120.400 0.005 0.000 2.724 243 D HA -0.003 4.639 4.640 0.004 0.000 0.227 243 D C -0.538 175.772 176.300 0.017 0.000 1.004 243 D CA -0.991 53.016 54.000 0.012 0.000 0.838 243 D CB 0.430 41.238 40.800 0.013 0.000 3.251 243 D HN 0.558 nan 8.370 nan 0.000 0.464 244 K N 0.402 120.816 120.400 0.024 0.000 3.689 244 K HA -0.207 4.115 4.320 0.004 0.000 0.276 244 K C -0.697 175.924 176.600 0.036 0.000 0.932 244 K CA 0.909 57.217 56.287 0.034 0.000 0.758 244 K CB -2.167 30.355 32.500 0.037 0.000 1.500 244 K HN 0.443 nan 8.250 nan 0.000 0.448 245 S N 1.238 116.955 115.700 0.028 0.000 2.562 245 S HA 0.287 4.759 4.470 0.004 0.000 0.281 245 S C -1.696 172.933 174.600 0.048 0.000 1.333 245 S CA -1.109 57.101 58.200 0.016 0.000 1.052 245 S CB 0.423 63.620 63.200 -0.006 0.000 0.884 245 S HN 0.426 nan 8.310 nan 0.000 0.506 246 P HA 0.158 nan 4.420 nan 0.000 0.269 246 P C -0.840 176.545 177.300 0.143 0.000 1.209 246 P CA -0.306 62.864 63.100 0.117 0.000 0.776 246 P CB 0.213 31.987 31.700 0.124 0.000 0.876 247 F N 3.391 123.390 119.950 0.081 0.000 2.504 247 F HA 0.195 4.724 4.527 0.004 0.000 0.369 247 F C -0.261 175.612 175.800 0.122 0.000 1.082 247 F CA -0.136 57.910 58.000 0.077 0.000 1.216 247 F CB 0.437 39.464 39.000 0.046 0.000 1.108 247 F HN -0.029 nan 8.300 nan 0.000 0.554 248 V N 7.954 127.607 119.914 -0.436 0.000 2.406 248 V HA 0.188 4.311 4.120 0.004 0.000 0.272 248 V C 0.250 176.229 176.094 -0.191 0.000 1.043 248 V CA -0.696 61.550 62.300 -0.091 0.000 0.915 248 V CB 0.934 32.800 31.823 0.071 0.000 0.988 248 V HN 0.447 nan 8.190 nan 0.000 0.466 249 I N 7.378 127.938 120.570 -0.017 0.000 2.291 249 I HA 0.237 4.410 4.170 0.004 0.000 0.290 249 I C 0.281 176.236 176.117 -0.270 0.000 1.050 249 I CA 0.041 61.218 61.300 -0.205 0.000 1.245 249 I CB 0.452 38.386 38.000 -0.110 0.000 1.405 249 I HN 0.883 nan 8.210 nan 0.000 0.478 250 Y N 2.378 122.476 120.300 -0.336 0.000 2.499 250 Y HA 0.567 5.119 4.550 0.004 0.000 0.253 250 Y C -0.283 175.418 175.900 -0.331 0.000 1.105 250 Y CA -0.799 57.162 58.100 -0.233 0.000 1.240 250 Y CB 0.475 38.880 38.460 -0.090 0.000 1.289 250 Y HN 0.337 nan 8.280 nan 0.000 0.534 251 D N -0.943 118.851 120.400 -1.011 0.000 2.643 251 D HA 0.284 4.926 4.640 0.004 0.000 0.283 251 D C 0.432 176.310 176.300 -0.703 0.000 1.242 251 D CA -0.571 53.071 54.000 -0.597 0.000 0.863 251 D CB 1.537 42.160 40.800 -0.296 0.000 1.382 251 D HN -0.066 nan 8.370 nan 0.000 0.444 252 M N 0.347 119.858 119.600 -0.147 0.000 2.117 252 M HA 0.034 4.516 4.480 0.004 0.000 0.262 252 M C 1.462 177.687 176.300 -0.126 0.000 1.065 252 M CA 1.750 57.038 55.300 -0.021 0.000 1.114 252 M CB -0.588 32.068 32.600 0.095 0.000 1.361 252 M HN 0.403 nan 8.290 nan 0.000 0.408 253 N N -0.943 117.675 118.700 -0.136 0.000 2.142 253 N HA -0.146 4.596 4.740 0.004 0.000 0.186 253 N C 1.555 176.970 175.510 -0.158 0.000 1.023 253 N CA 1.455 54.439 53.050 -0.110 0.000 0.852 253 N CB -0.009 38.441 38.487 -0.062 0.000 0.998 253 N HN 0.429 nan 8.380 nan 0.000 0.424 254 S N 0.784 116.273 115.700 -0.352 0.000 2.402 254 S HA -0.102 4.371 4.470 0.004 0.000 0.229 254 S C 1.900 176.426 174.600 -0.122 0.000 1.021 254 S CA 0.502 58.503 58.200 -0.330 0.000 0.974 254 S CB -0.345 62.263 63.200 -0.987 0.000 0.800 254 S HN 0.203 nan 8.310 nan 0.000 0.484 255 L N 1.524 122.576 121.223 -0.284 0.000 2.007 255 L HA 0.094 4.437 4.340 0.004 0.000 0.205 255 L C 2.464 179.277 176.870 -0.095 0.000 1.073 255 L CA 1.780 56.513 54.840 -0.177 0.000 0.744 255 L CB -0.875 41.075 42.059 -0.182 0.000 0.898 255 L HN 0.156 nan 8.230 nan 0.000 0.435 256 M N -0.954 118.598 119.600 -0.081 0.000 2.089 256 M HA -0.323 4.160 4.480 0.004 0.000 0.257 256 M C 2.384 178.640 176.300 -0.074 0.000 1.071 256 M CA 2.421 57.687 55.300 -0.057 0.000 1.096 256 M CB -1.321 31.255 32.600 -0.040 0.000 1.330 256 M HN 0.501 nan 8.290 nan 0.000 0.403 257 M N -0.230 119.330 119.600 -0.066 0.000 2.077 257 M HA -0.093 4.389 4.480 0.004 0.000 0.261 257 M C 2.140 178.261 176.300 -0.299 0.000 1.070 257 M CA 2.142 57.384 55.300 -0.097 0.000 1.125 257 M CB -0.626 31.991 32.600 0.028 0.000 1.339 257 M HN 0.323 nan 8.290 nan 0.000 0.409 258 G N -0.181 108.384 108.800 -0.391 0.000 2.440 258 G HA2 -0.294 3.668 3.960 0.004 0.000 0.218 258 G HA3 -0.294 3.668 3.960 0.004 0.000 0.218 258 G C 1.301 175.965 174.900 -0.394 0.000 1.154 258 G CA 1.261 45.872 45.100 -0.816 0.000 0.767 258 G HN 0.662 nan 8.290 nan 0.000 0.552 259 E N 0.094 120.171 120.200 -0.205 0.000 2.051 259 E HA -0.166 4.186 4.350 0.004 0.000 0.192 259 E C 1.803 178.362 176.600 -0.068 0.000 0.991 259 E CA 1.062 57.396 56.400 -0.111 0.000 0.799 259 E CB -0.180 29.475 29.700 -0.075 0.000 0.748 259 E HN 0.359 nan 8.360 nan 0.000 0.449 260 D N -0.277 120.063 120.400 -0.100 0.000 2.363 260 D HA -0.056 4.586 4.640 0.004 0.000 0.226 260 D C 0.475 176.708 176.300 -0.111 0.000 1.020 260 D CA 0.610 54.563 54.000 -0.079 0.000 0.892 260 D CB 0.279 41.037 40.800 -0.070 0.000 0.900 260 D HN 0.133 nan 8.370 nan 0.000 0.531 261 K N -0.191 120.098 120.400 -0.186 0.000 2.562 261 K HA 0.272 4.594 4.320 0.004 0.000 0.201 261 K C 0.261 176.738 176.600 -0.204 0.000 1.131 261 K CA -0.216 55.947 56.287 -0.207 0.000 1.059 261 K CB 1.839 34.160 32.500 -0.299 0.000 0.913 261 K HN 0.061 nan 8.250 nan 0.000 0.563 262 I N 0.469 120.949 120.570 -0.150 0.000 3.133 262 I HA 0.282 4.454 4.170 0.004 0.000 0.311 262 I C -0.779 175.343 176.117 0.009 0.000 1.072 262 I CA -1.033 60.220 61.300 -0.077 0.000 1.015 262 I CB 1.720 39.675 38.000 -0.074 0.000 1.233 262 I HN -0.230 nan 8.210 nan 0.000 0.473 263 K N 3.813 124.239 120.400 0.043 0.000 2.307 263 K HA 0.163 4.485 4.320 0.004 0.000 0.240 263 K C -1.425 175.245 176.600 0.117 0.000 1.214 263 K CA 0.165 56.485 56.287 0.055 0.000 1.149 263 K CB -0.561 31.968 32.500 0.048 0.000 1.668 263 K HN 0.355 nan 8.250 nan 0.000 0.314 264 F N 4.099 124.001 119.950 -0.080 0.000 2.434 264 F HA 0.272 4.801 4.527 0.004 0.000 0.367 264 F C -0.453 175.265 175.800 -0.137 0.000 1.093 264 F CA -1.329 56.603 58.000 -0.114 0.000 1.085 264 F CB 0.738 39.690 39.000 -0.081 0.000 1.322 264 F HN 0.234 nan 8.300 nan 0.000 0.452 265 K N 4.246 124.316 120.400 -0.551 0.000 2.150 265 K HA 0.305 4.627 4.320 0.004 0.000 0.261 265 K C -0.708 175.463 176.600 -0.714 0.000 1.127 265 K CA 0.040 56.026 56.287 -0.502 0.000 0.989 265 K CB 0.585 32.902 32.500 -0.305 0.000 1.475 265 K HN 0.853 nan 8.250 nan 0.000 0.391 266 H N 1.679 120.269 119.070 -0.800 0.000 3.912 266 H HA 0.261 4.819 4.556 0.004 0.000 0.113 266 H C -1.386 173.758 175.328 -0.308 0.000 1.260 266 H CA -0.009 55.653 56.048 -0.643 0.000 1.104 266 H CB 0.312 29.459 29.762 -1.026 0.000 0.915 266 H HN 0.465 nan 8.280 nan 0.000 0.186 267 I N 1.708 121.979 120.570 -0.497 0.000 3.042 267 I HA 0.547 4.720 4.170 0.004 0.000 0.310 267 I C -0.577 175.532 176.117 -0.013 0.000 1.117 267 I CA -0.084 61.030 61.300 -0.311 0.000 1.003 267 I CB 1.986 39.751 38.000 -0.392 0.000 1.228 267 I HN 0.673 nan 8.210 nan 0.000 0.443 268 T N 2.103 116.634 114.554 -0.038 0.000 2.948 268 T HA 0.664 5.016 4.350 0.004 0.000 0.285 268 T C -2.784 171.915 174.700 -0.003 0.000 1.019 268 T CA -2.111 59.989 62.100 0.000 0.000 1.013 268 T CB 1.402 70.254 68.868 -0.028 0.000 1.117 268 T HN 0.504 nan 8.240 nan 0.000 0.533 269 P HA 0.246 nan 4.420 nan 0.000 0.264 269 P C -0.994 176.295 177.300 -0.018 0.000 1.229 269 P CA -0.000 63.092 63.100 -0.014 0.000 0.780 269 P CB -0.022 31.663 31.700 -0.024 0.000 0.808 270 L N 3.549 124.762 121.223 -0.017 0.000 2.534 270 L HA 0.256 4.598 4.340 0.004 0.000 0.259 270 L C 0.056 176.917 176.870 -0.015 0.000 1.108 270 L CA -0.349 54.479 54.840 -0.019 0.000 0.905 270 L CB 1.794 43.837 42.059 -0.027 0.000 1.138 270 L HN 0.219 nan 8.230 nan 0.000 0.475 271 Q N 4.342 124.136 119.800 -0.009 0.000 2.626 271 Q HA 0.308 4.650 4.340 0.004 0.000 0.239 271 Q C -0.847 175.151 176.000 -0.004 0.000 1.101 271 Q CA -0.074 55.726 55.803 -0.005 0.000 0.918 271 Q CB 0.584 29.325 28.738 0.005 0.000 1.151 271 Q HN 0.483 nan 8.270 nan 0.000 0.531 272 E N 2.785 122.981 120.200 -0.007 0.000 2.665 272 E HA 0.115 4.467 4.350 0.004 0.000 0.396 272 E C -0.716 175.879 176.600 -0.008 0.000 1.050 272 E CA -0.348 56.048 56.400 -0.006 0.000 0.731 272 E CB -0.306 29.390 29.700 -0.006 0.000 1.568 272 E HN 0.379 nan 8.360 nan 0.000 0.385 273 Q N -0.611 119.185 119.800 -0.008 0.000 2.480 273 Q HA -0.178 4.164 4.340 0.004 0.000 0.265 273 Q C -0.596 175.395 176.000 -0.014 0.000 1.072 273 Q CA 1.577 57.375 55.803 -0.009 0.000 1.018 273 Q CB -2.112 26.622 28.738 -0.007 0.000 1.433 273 Q HN 0.510 nan 8.270 nan 0.000 0.513 274 S N 0.038 115.728 115.700 -0.018 0.000 2.571 274 S HA 0.529 5.001 4.470 0.004 0.000 0.238 274 S C -1.168 173.414 174.600 -0.031 0.000 1.153 274 S CA -0.409 57.777 58.200 -0.024 0.000 1.141 274 S CB 0.575 63.761 63.200 -0.024 0.000 1.133 274 S HN 0.319 nan 8.310 nan 0.000 0.464 275 K N 2.691 123.069 120.400 -0.036 0.000 5.934 275 K HA -0.136 4.186 4.320 0.004 0.000 0.500 275 K C -0.127 176.449 176.600 -0.041 0.000 1.231 275 K CA 0.576 56.837 56.287 -0.044 0.000 1.388 275 K CB -0.677 31.792 32.500 -0.053 0.000 1.841 275 K HN 0.688 nan 8.250 nan 0.000 0.357 276 E N 1.914 122.088 120.200 -0.045 0.000 2.442 276 E HA -0.049 4.303 4.350 0.004 0.000 0.260 276 E C 1.401 177.959 176.600 -0.071 0.000 1.148 276 E CA 0.529 56.900 56.400 -0.048 0.000 0.976 276 E CB 0.467 30.139 29.700 -0.046 0.000 0.967 276 E HN 0.301 nan 8.360 nan 0.000 0.454 277 V N 1.868 121.751 119.914 -0.053 0.000 2.255 277 V HA -0.340 3.782 4.120 0.004 0.000 0.247 277 V C 2.234 178.250 176.094 -0.131 0.000 1.051 277 V CA 2.639 64.913 62.300 -0.043 0.000 1.018 277 V CB -0.911 30.927 31.823 0.025 0.000 0.641 277 V HN 0.822 nan 8.190 nan 0.000 0.445 278 A N -0.121 122.563 122.820 -0.227 0.000 1.917 278 A HA -0.240 4.082 4.320 0.004 0.000 0.219 278 A C 2.079 179.219 177.584 -0.739 0.000 1.182 278 A CA 2.354 54.108 52.037 -0.472 0.000 0.633 278 A CB -0.629 18.074 19.000 -0.495 0.000 0.819 278 A HN 0.461 nan 8.150 nan 0.000 0.448 279 I N -0.605 119.621 120.570 -0.574 0.000 2.252 279 I HA -0.167 4.005 4.170 0.004 0.000 0.245 279 I C 2.525 178.566 176.117 -0.126 0.000 1.102 279 I CA 1.453 62.519 61.300 -0.391 0.000 1.385 279 I CB -0.571 37.325 38.000 -0.173 0.000 1.064 279 I HN 0.222 nan 8.210 nan 0.000 0.414 280 R N -0.203 120.251 120.500 -0.077 0.000 2.115 280 R HA -0.074 4.268 4.340 0.004 0.000 0.230 280 R C 2.134 178.452 176.300 0.030 0.000 1.111 280 R CA 1.003 57.129 56.100 0.043 0.000 0.976 280 R CB -0.171 30.154 30.300 0.042 0.000 0.870 280 R HN 0.237 nan 8.270 nan 0.000 0.445 281 I N -0.206 120.335 120.570 -0.049 0.000 2.193 281 I HA -0.235 3.938 4.170 0.004 0.000 0.240 281 I C 2.109 178.240 176.117 0.023 0.000 1.084 281 I CA 1.168 62.452 61.300 -0.027 0.000 1.365 281 I CB -0.968 37.021 38.000 -0.019 0.000 1.064 281 I HN 0.076 nan 8.210 nan 0.000 0.410 282 F N 2.325 122.165 119.950 -0.183 0.000 2.065 282 F HA -0.283 4.247 4.527 0.003 0.000 0.298 282 F C 2.693 178.494 175.800 0.001 0.000 1.112 282 F CA 1.907 59.822 58.000 -0.141 0.000 1.212 282 F CB -0.546 38.282 39.000 -0.286 0.000 0.975 282 F HN 0.141 nan 8.300 nan 0.000 0.476 283 Q N -0.146 119.604 119.800 -0.084 0.000 2.135 283 Q HA -0.145 4.197 4.340 0.004 0.000 0.204 283 Q C 2.527 178.524 176.000 -0.006 0.000 0.981 283 Q CA 1.345 57.085 55.803 -0.105 0.000 0.856 283 Q CB -0.893 27.878 28.738 0.056 0.000 0.902 283 Q HN 0.621 nan 8.270 nan 0.000 0.425 284 G N 0.342 109.211 108.800 0.114 0.000 2.422 284 G HA2 -0.263 3.699 3.960 0.004 0.000 0.218 284 G HA3 -0.263 3.699 3.960 0.004 0.000 0.218 284 G C 1.412 176.440 174.900 0.213 0.000 1.146 284 G CA 0.926 46.187 45.100 0.268 0.000 0.769 284 G HN 0.381 nan 8.290 nan 0.000 0.547 285 C N 0.118 119.469 119.300 0.086 0.000 2.432 285 C HA 0.037 4.499 4.460 0.004 0.000 0.282 285 C C 2.898 177.929 174.990 0.068 0.000 1.388 285 C CA 0.524 59.603 59.018 0.101 0.000 1.777 285 C CB -0.406 27.435 27.740 0.169 0.000 1.882 285 C HN 0.404 nan 8.230 nan 0.000 0.520 286 Q N -0.339 119.469 119.800 0.014 0.000 2.123 286 Q HA -0.078 4.264 4.340 0.004 0.000 0.199 286 Q C 1.930 178.043 176.000 0.188 0.000 0.966 286 Q CA 1.232 57.093 55.803 0.098 0.000 0.845 286 Q CB -0.621 28.209 28.738 0.154 0.000 0.907 286 Q HN 0.767 nan 8.270 nan 0.000 0.439 287 F N 1.971 122.015 119.950 0.156 0.000 2.134 287 F HA -0.159 4.371 4.527 0.004 0.000 0.299 287 F C 2.048 177.822 175.800 -0.043 0.000 1.097 287 F CA 1.275 59.304 58.000 0.048 0.000 1.264 287 F CB 0.142 39.177 39.000 0.058 0.000 1.001 287 F HN -0.046 nan 8.300 nan 0.000 0.479 288 R N 0.121 120.778 120.500 0.262 0.000 2.115 288 R HA -0.043 4.299 4.340 0.004 0.000 0.230 288 R C 2.320 178.582 176.300 -0.063 0.000 1.111 288 R CA 1.204 57.383 56.100 0.132 0.000 0.976 288 R CB -1.346 29.056 30.300 0.170 0.000 0.870 288 R HN 0.288 nan 8.270 nan 0.000 0.445 289 S N 0.730 116.373 115.700 -0.095 0.000 2.368 289 S HA -0.062 4.410 4.470 0.004 0.000 0.224 289 S C 2.174 176.627 174.600 -0.244 0.000 1.029 289 S CA 1.046 59.139 58.200 -0.178 0.000 0.988 289 S CB -0.159 62.944 63.200 -0.162 0.000 0.838 289 S HN 0.030 nan 8.310 nan 0.000 0.462 290 V N 1.963 121.683 119.914 -0.324 0.000 2.407 290 V HA -0.170 3.952 4.120 0.004 0.000 0.248 290 V C 2.377 178.257 176.094 -0.355 0.000 1.055 290 V CA 1.583 63.640 62.300 -0.405 0.000 1.049 290 V CB -0.594 30.842 31.823 -0.644 0.000 0.662 290 V HN 0.480 nan 8.190 nan 0.000 0.455 291 E N 0.183 120.161 120.200 -0.370 0.000 2.031 291 E HA -0.223 4.129 4.350 0.004 0.000 0.193 291 E C 2.376 178.879 176.600 -0.162 0.000 0.994 291 E CA 1.383 57.622 56.400 -0.269 0.000 0.800 291 E CB -0.339 29.240 29.700 -0.201 0.000 0.752 291 E HN 0.586 nan 8.360 nan 0.000 0.447 292 A N 1.006 123.746 122.820 -0.132 0.000 1.908 292 A HA -0.177 4.145 4.320 0.004 0.000 0.218 292 A C 2.509 180.047 177.584 -0.077 0.000 1.181 292 A CA 1.353 53.344 52.037 -0.076 0.000 0.627 292 A CB -0.827 18.107 19.000 -0.110 0.000 0.818 292 A HN 0.138 nan 8.150 nan 0.000 0.445 293 V N -0.194 119.636 119.914 -0.141 0.000 2.380 293 V HA -0.323 3.799 4.120 0.004 0.000 0.251 293 V C 2.761 178.797 176.094 -0.096 0.000 1.063 293 V CA 2.511 64.734 62.300 -0.128 0.000 1.055 293 V CB -0.706 31.020 31.823 -0.163 0.000 0.657 293 V HN 0.719 nan 8.190 nan 0.000 0.455 294 Q N 0.045 119.775 119.800 -0.116 0.000 2.123 294 Q HA -0.165 4.177 4.340 0.004 0.000 0.199 294 Q C 2.087 178.024 176.000 -0.104 0.000 0.966 294 Q CA 1.743 57.480 55.803 -0.108 0.000 0.845 294 Q CB -0.200 28.462 28.738 -0.128 0.000 0.907 294 Q HN 0.723 nan 8.270 nan 0.000 0.439 295 E N -0.465 119.675 120.200 -0.100 0.000 2.106 295 E HA -0.112 4.240 4.350 0.004 0.000 0.192 295 E C 1.890 178.398 176.600 -0.152 0.000 0.984 295 E CA 1.115 57.413 56.400 -0.170 0.000 0.806 295 E CB -0.070 29.561 29.700 -0.116 0.000 0.750 295 E HN 0.394 nan 8.360 nan 0.000 0.458 296 I N 0.900 121.504 120.570 0.058 0.000 2.315 296 I HA -0.236 3.937 4.170 0.004 0.000 0.248 296 I C 2.259 178.397 176.117 0.036 0.000 1.117 296 I CA 1.028 62.424 61.300 0.160 0.000 1.404 296 I CB -0.255 37.806 38.000 0.102 0.000 1.071 296 I HN 0.101 nan 8.210 nan 0.000 0.419 297 T N -0.147 114.386 114.554 -0.036 0.000 2.746 297 T HA -0.235 4.117 4.350 0.004 0.000 0.267 297 T C 1.815 176.460 174.700 -0.092 0.000 1.039 297 T CA 1.530 63.591 62.100 -0.065 0.000 1.142 297 T CB -0.210 68.630 68.868 -0.047 0.000 0.866 297 T HN 0.447 nan 8.240 nan 0.000 0.444 298 E N -0.280 119.860 120.200 -0.100 0.000 2.106 298 E HA -0.157 4.196 4.350 0.004 0.000 0.192 298 E C 2.014 178.539 176.600 -0.125 0.000 0.984 298 E CA 0.738 57.070 56.400 -0.113 0.000 0.806 298 E CB -0.194 29.421 29.700 -0.141 0.000 0.750 298 E HN 0.589 nan 8.360 nan 0.000 0.458 299 Y N 1.005 121.149 120.300 -0.259 0.000 2.181 299 Y HA -0.179 4.373 4.550 0.003 0.000 0.288 299 Y C 2.080 177.875 175.900 -0.174 0.000 1.146 299 Y CA 1.636 59.604 58.100 -0.219 0.000 1.164 299 Y CB -0.683 37.670 38.460 -0.178 0.000 0.982 299 Y HN 0.133 nan 8.280 nan 0.000 0.515 300 A N 0.636 123.249 122.820 -0.345 0.000 1.892 300 A HA -0.262 4.060 4.320 0.004 0.000 0.218 300 A C 2.203 179.377 177.584 -0.683 0.000 1.188 300 A CA 2.221 53.833 52.037 -0.709 0.000 0.631 300 A CB -0.679 17.756 19.000 -0.942 0.000 0.822 300 A HN 0.543 nan 8.150 nan 0.000 0.447 301 K N 0.378 120.581 120.400 -0.329 0.000 2.360 301 K HA -0.095 4.227 4.320 0.004 0.000 0.201 301 K C 1.992 178.574 176.600 -0.031 0.000 1.046 301 K CA 1.317 57.591 56.287 -0.021 0.000 0.945 301 K CB -0.166 32.352 32.500 0.030 0.000 0.750 301 K HN 0.684 nan 8.250 nan 0.000 0.464 302 S N 0.389 115.994 115.700 -0.159 0.000 2.528 302 S HA 0.076 4.549 4.470 0.004 0.000 0.219 302 S C 0.762 175.371 174.600 0.014 0.000 0.985 302 S CA -0.284 57.876 58.200 -0.067 0.000 0.914 302 S CB -0.225 62.868 63.200 -0.178 0.000 0.776 302 S HN 0.092 nan 8.310 nan 0.000 0.526 303 I N 3.411 123.902 120.570 -0.132 0.000 2.436 303 I HA 0.238 4.410 4.170 0.004 0.000 0.289 303 I C -2.452 173.708 176.117 0.071 0.000 1.083 303 I CA -2.335 58.940 61.300 -0.043 0.000 1.372 303 I CB 0.423 38.357 38.000 -0.109 0.000 1.408 303 I HN -0.018 nan 8.210 nan 0.000 0.516 304 P HA -0.052 nan 4.420 nan 0.000 0.258 304 P C 0.890 178.220 177.300 0.050 0.000 1.172 304 P CA 0.960 64.064 63.100 0.007 0.000 0.762 304 P CB 0.421 32.088 31.700 -0.055 0.000 0.764 305 G N 2.834 111.663 108.800 0.049 0.000 2.258 305 G HA2 -0.380 3.582 3.960 0.004 0.000 0.233 305 G HA3 -0.380 3.582 3.960 0.004 0.000 0.233 305 G C 0.853 175.785 174.900 0.053 0.000 1.006 305 G CA 0.176 45.300 45.100 0.040 0.000 0.620 305 G HN 0.486 nan 8.290 nan 0.000 0.511 306 F N 2.341 122.281 119.950 -0.017 0.000 2.069 306 F HA -0.064 4.465 4.527 0.003 0.000 0.298 306 F C 2.816 178.608 175.800 -0.013 0.000 1.113 306 F CA 3.438 61.429 58.000 -0.015 0.000 1.214 306 F CB -0.406 38.578 39.000 -0.026 0.000 0.978 306 F HN 0.487 nan 8.300 nan 0.000 0.474 307 V N -1.524 118.426 119.914 0.059 0.000 2.759 307 V HA -0.221 3.901 4.120 0.004 0.000 0.256 307 V C 1.412 177.445 176.094 -0.102 0.000 1.080 307 V CA 2.237 64.519 62.300 -0.029 0.000 1.101 307 V CB -1.499 30.366 31.823 0.070 0.000 0.698 307 V HN 0.420 nan 8.190 nan 0.000 0.477 308 N N 0.339 118.989 118.700 -0.084 0.000 2.521 308 N HA 0.257 4.999 4.740 0.004 0.000 0.188 308 N C 0.317 175.762 175.510 -0.110 0.000 1.146 308 N CA 0.013 53.018 53.050 -0.075 0.000 0.893 308 N CB -0.128 38.333 38.487 -0.042 0.000 0.975 308 N HN 0.483 nan 8.380 nan 0.000 0.451 309 L N 0.341 121.449 121.223 -0.192 0.000 2.439 309 L HA 0.104 4.447 4.340 0.004 0.000 0.261 309 L C 0.771 177.537 176.870 -0.173 0.000 1.153 309 L CA -0.679 54.043 54.840 -0.197 0.000 0.808 309 L CB 0.447 42.322 42.059 -0.308 0.000 1.126 309 L HN 0.201 nan 8.230 nan 0.000 0.460 310 D N 1.090 121.416 120.400 -0.123 0.000 2.583 310 D HA -0.096 4.546 4.640 0.004 0.000 0.232 310 D C 0.902 177.136 176.300 -0.110 0.000 1.128 310 D CA -0.165 53.780 54.000 -0.091 0.000 0.859 310 D CB 1.030 41.791 40.800 -0.065 0.000 1.169 310 D HN 0.305 nan 8.370 nan 0.000 0.481 311 L N 5.009 126.181 121.223 -0.084 0.000 2.042 311 L HA -0.233 4.109 4.340 0.004 0.000 0.210 311 L C 2.298 179.137 176.870 -0.052 0.000 1.076 311 L CA 1.326 56.121 54.840 -0.075 0.000 0.749 311 L CB -0.770 41.262 42.059 -0.044 0.000 0.893 311 L HN 0.528 nan 8.230 nan 0.000 0.432 312 N N -0.381 118.299 118.700 -0.034 0.000 2.120 312 N HA -0.191 4.551 4.740 0.004 0.000 0.188 312 N C 1.460 176.967 175.510 -0.005 0.000 1.024 312 N CA 1.501 54.545 53.050 -0.010 0.000 0.852 312 N CB -0.305 38.180 38.487 -0.003 0.000 1.003 312 N HN 0.370 nan 8.380 nan 0.000 0.424 313 D N 1.170 121.550 120.400 -0.034 0.000 2.144 313 D HA -0.095 4.548 4.640 0.004 0.000 0.199 313 D C 2.030 178.302 176.300 -0.047 0.000 0.984 313 D CA 0.801 54.780 54.000 -0.035 0.000 0.834 313 D CB -0.140 40.620 40.800 -0.066 0.000 0.955 313 D HN 0.385 nan 8.370 nan 0.000 0.465 314 Q N -0.012 119.706 119.800 -0.137 0.000 2.050 314 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 314 Q C 2.336 178.401 176.000 0.108 0.000 0.980 314 Q CA 0.919 56.620 55.803 -0.171 0.000 0.840 314 Q CB -0.015 28.539 28.738 -0.307 0.000 0.898 314 Q HN 0.171 nan 8.270 nan 0.000 0.424 315 V N 0.589 120.542 119.914 0.064 0.000 2.407 315 V HA -0.248 3.874 4.120 0.004 0.000 0.248 315 V C 2.172 178.332 176.094 0.109 0.000 1.055 315 V CA 2.091 64.442 62.300 0.085 0.000 1.049 315 V CB -0.740 31.110 31.823 0.046 0.000 0.662 315 V HN 0.434 nan 8.190 nan 0.000 0.455 316 T N 0.363 114.991 114.554 0.125 0.000 2.708 316 T HA -0.106 4.247 4.350 0.004 0.000 0.266 316 T C 1.891 176.757 174.700 0.277 0.000 1.037 316 T CA 1.478 63.706 62.100 0.213 0.000 1.146 316 T CB -0.268 68.704 68.868 0.175 0.000 0.865 316 T HN 0.293 nan 8.240 nan 0.000 0.435 317 L N 0.271 121.625 121.223 0.218 0.000 2.046 317 L HA -0.090 4.252 4.340 0.004 0.000 0.208 317 L C 2.403 179.405 176.870 0.220 0.000 1.077 317 L CA 0.787 55.770 54.840 0.238 0.000 0.747 317 L CB -0.524 41.710 42.059 0.291 0.000 0.896 317 L HN 0.221 nan 8.230 nan 0.000 0.432 318 L N 0.088 121.436 121.223 0.208 0.000 2.056 318 L HA -0.195 4.147 4.340 0.004 0.000 0.207 318 L C 2.548 179.459 176.870 0.069 0.000 1.078 318 L CA 1.633 56.546 54.840 0.122 0.000 0.749 318 L CB -0.966 41.162 42.059 0.116 0.000 0.901 318 L HN 0.220 nan 8.230 nan 0.000 0.433 319 K N -1.134 119.295 120.400 0.049 0.000 2.044 319 K HA -0.237 4.085 4.320 0.004 0.000 0.210 319 K C 1.950 178.444 176.600 -0.177 0.000 1.049 319 K CA 1.956 58.185 56.287 -0.097 0.000 0.927 319 K CB -0.252 32.128 32.500 -0.201 0.000 0.713 319 K HN 0.279 nan 8.250 nan 0.000 0.443 320 Y N -1.105 119.234 120.300 0.065 0.000 2.482 320 Y HA 0.178 4.731 4.550 0.005 0.000 0.270 320 Y C 2.057 177.990 175.900 0.054 0.000 1.152 320 Y CA 0.496 58.629 58.100 0.055 0.000 1.292 320 Y CB 0.649 39.129 38.460 0.034 0.000 1.070 320 Y HN 0.217 nan 8.280 nan 0.000 0.528 321 G N -1.235 107.663 108.800 0.164 0.000 2.833 321 G HA2 -0.071 3.891 3.960 0.004 0.000 0.210 321 G HA3 -0.071 3.891 3.960 0.004 0.000 0.210 321 G C 1.599 176.518 174.900 0.033 0.000 1.139 321 G CA 0.647 45.802 45.100 0.092 0.000 0.771 321 G HN 0.273 nan 8.290 nan 0.000 0.535 322 V N 0.600 120.527 119.914 0.021 0.000 2.407 322 V HA -0.188 3.934 4.120 0.004 0.000 0.248 322 V C 2.385 178.378 176.094 -0.167 0.000 1.055 322 V CA 2.523 64.776 62.300 -0.077 0.000 1.049 322 V CB -0.555 31.200 31.823 -0.113 0.000 0.662 322 V HN 0.481 nan 8.190 nan 0.000 0.455 323 H N 0.336 119.327 119.070 -0.132 0.000 2.357 323 H HA -0.055 4.504 4.556 0.004 0.000 0.301 323 H C 2.354 177.579 175.328 -0.171 0.000 1.082 323 H CA 2.098 58.033 56.048 -0.188 0.000 1.342 323 H CB -0.058 29.670 29.762 -0.057 0.000 1.389 323 H HN 0.553 nan 8.280 nan 0.000 0.511 324 E N 0.074 120.291 120.200 0.028 0.000 2.077 324 E HA -0.135 4.217 4.350 0.004 0.000 0.193 324 E C 2.003 178.528 176.600 -0.126 0.000 0.989 324 E CA 1.123 57.500 56.400 -0.038 0.000 0.800 324 E CB -0.022 29.653 29.700 -0.042 0.000 0.746 324 E HN 0.450 nan 8.360 nan 0.000 0.452 325 I N 0.747 121.229 120.570 -0.146 0.000 2.252 325 I HA -0.248 3.924 4.170 0.004 0.000 0.245 325 I C 2.301 178.268 176.117 -0.250 0.000 1.102 325 I CA 0.847 62.041 61.300 -0.177 0.000 1.385 325 I CB -0.154 37.766 38.000 -0.134 0.000 1.064 325 I HN 0.116 nan 8.210 nan 0.000 0.414 326 I N -0.129 120.227 120.570 -0.356 0.000 2.163 326 I HA -0.335 3.837 4.170 0.004 0.000 0.243 326 I C 2.417 178.219 176.117 -0.525 0.000 1.085 326 I CA 1.786 62.785 61.300 -0.503 0.000 1.347 326 I CB -0.365 37.200 38.000 -0.725 0.000 1.044 326 I HN 0.171 nan 8.210 nan 0.000 0.408 327 Y N 0.573 120.727 120.300 -0.244 0.000 2.314 327 Y HA -0.167 4.385 4.550 0.003 0.000 0.293 327 Y C 2.810 178.588 175.900 -0.203 0.000 1.129 327 Y CA 1.141 59.083 58.100 -0.263 0.000 1.201 327 Y CB -1.287 36.941 38.460 -0.386 0.000 0.999 327 Y HN 0.112 nan 8.280 nan 0.000 0.541 328 T N 0.127 114.617 114.554 -0.108 0.000 2.674 328 T HA -0.209 4.143 4.350 0.004 0.000 0.265 328 T C 1.951 176.618 174.700 -0.056 0.000 1.039 328 T CA 1.815 63.837 62.100 -0.130 0.000 1.150 328 T CB -0.344 68.491 68.868 -0.055 0.000 0.864 328 T HN 0.280 nan 8.240 nan 0.000 0.427 329 M N 0.482 120.027 119.600 -0.092 0.000 2.296 329 M HA 0.093 4.575 4.480 0.004 0.000 0.265 329 M C 2.306 178.571 176.300 -0.057 0.000 1.064 329 M CA 0.914 56.158 55.300 -0.094 0.000 1.109 329 M CB -0.478 31.955 32.600 -0.279 0.000 1.396 329 M HN 0.171 nan 8.290 nan 0.000 0.430 330 L N 0.531 121.711 121.223 -0.072 0.000 2.046 330 L HA -0.183 4.160 4.340 0.004 0.000 0.208 330 L C 2.689 179.573 176.870 0.022 0.000 1.077 330 L CA 1.463 56.278 54.840 -0.042 0.000 0.747 330 L CB -0.462 41.571 42.059 -0.044 0.000 0.896 330 L HN 0.304 nan 8.230 nan 0.000 0.432 331 A N -0.977 121.888 122.820 0.075 0.000 1.986 331 A HA -0.229 4.094 4.320 0.004 0.000 0.220 331 A C 2.353 180.032 177.584 0.158 0.000 1.171 331 A CA 2.060 54.181 52.037 0.140 0.000 0.640 331 A CB -0.601 18.528 19.000 0.215 0.000 0.811 331 A HN 0.512 nan 8.150 nan 0.000 0.451 332 S N -0.444 115.345 115.700 0.148 0.000 2.399 332 S HA -0.037 4.435 4.470 0.004 0.000 0.231 332 S C 1.388 176.058 174.600 0.117 0.000 1.022 332 S CA 1.300 59.585 58.200 0.141 0.000 0.983 332 S CB -0.297 62.978 63.200 0.125 0.000 0.803 332 S HN 0.562 nan 8.310 nan 0.000 0.480 333 L N 0.125 121.407 121.223 0.097 0.000 2.628 333 L HA 0.323 4.666 4.340 0.004 0.000 0.229 333 L C 0.205 177.169 176.870 0.156 0.000 1.137 333 L CA 0.040 54.950 54.840 0.115 0.000 0.909 333 L CB -0.314 41.796 42.059 0.086 0.000 1.137 333 L HN 0.229 nan 8.230 nan 0.000 0.470 334 M N 0.286 119.975 119.600 0.148 0.000 2.664 334 M HA 0.371 4.853 4.480 0.004 0.000 0.314 334 M C -0.482 175.961 176.300 0.237 0.000 1.200 334 M CA -0.316 55.102 55.300 0.198 0.000 0.916 334 M CB 2.343 34.999 32.600 0.094 0.000 1.717 334 M HN 0.121 nan 8.290 nan 0.000 0.470 335 N N -0.454 118.437 118.700 0.318 0.000 2.902 335 N HA 0.419 5.161 4.740 0.004 0.000 0.268 335 N C -0.623 175.062 175.510 0.292 0.000 1.450 335 N CA -0.945 52.259 53.050 0.257 0.000 0.819 335 N CB 1.665 40.290 38.487 0.229 0.000 1.540 335 N HN 0.518 nan 8.380 nan 0.000 0.545 336 K N -0.571 119.945 120.400 0.193 0.000 2.442 336 K HA -0.056 4.266 4.320 0.004 0.000 0.198 336 K C -0.083 176.554 176.600 0.062 0.000 1.044 336 K CA 1.134 57.504 56.287 0.138 0.000 0.948 336 K CB -0.072 32.477 32.500 0.081 0.000 0.762 336 K HN 0.467 nan 8.250 nan 0.000 0.472 337 D N -0.371 120.107 120.400 0.129 0.000 2.449 337 D HA 0.105 4.747 4.640 0.004 0.000 0.210 337 D C 0.803 177.150 176.300 0.079 0.000 1.094 337 D CA 0.390 54.443 54.000 0.087 0.000 0.846 337 D CB 1.297 42.200 40.800 0.173 0.000 1.003 337 D HN 0.259 nan 8.370 nan 0.000 0.504 338 G N 0.096 109.026 108.800 0.217 0.000 2.430 338 G HA2 0.387 4.350 3.960 0.004 0.000 0.300 338 G HA3 0.387 4.350 3.960 0.004 0.000 0.300 338 G C -2.129 172.849 174.900 0.129 0.000 1.330 338 G CA -0.383 44.656 45.100 -0.103 0.000 0.813 338 G HN 0.018 nan 8.290 nan 0.000 0.487 339 V N 0.337 120.118 119.914 -0.222 0.000 2.760 339 V HA 0.690 4.812 4.120 0.004 0.000 0.309 339 V C -0.253 175.867 176.094 0.042 0.000 1.077 339 V CA -0.896 61.426 62.300 0.037 0.000 0.910 339 V CB 1.440 33.276 31.823 0.023 0.000 1.008 339 V HN 0.817 nan 8.190 nan 0.000 0.424 340 L N 6.311 127.679 121.223 0.242 0.000 2.485 340 L HA 0.332 4.675 4.340 0.004 0.000 0.275 340 L C -0.022 176.941 176.870 0.156 0.000 1.207 340 L CA 0.250 55.253 54.840 0.271 0.000 0.855 340 L CB 0.706 42.905 42.059 0.233 0.000 1.114 340 L HN 0.505 nan 8.230 nan 0.000 0.485 341 I N 1.415 122.082 120.570 0.162 0.000 3.002 341 I HA 0.123 4.295 4.170 0.004 0.000 0.310 341 I C 0.490 176.680 176.117 0.121 0.000 1.087 341 I CA -0.336 61.036 61.300 0.119 0.000 1.017 341 I CB 2.063 40.123 38.000 0.101 0.000 1.226 341 I HN 0.692 nan 8.210 nan 0.000 0.443 342 S N 3.762 119.529 115.700 0.111 0.000 3.356 342 S HA -0.213 4.259 4.470 0.004 0.000 0.376 342 S C 0.754 175.416 174.600 0.105 0.000 0.924 342 S CA 1.519 59.789 58.200 0.116 0.000 1.316 342 S CB -1.064 62.202 63.200 0.110 0.000 0.922 342 S HN 0.882 nan 8.310 nan 0.000 0.553 343 E N 0.087 120.346 120.200 0.097 0.000 2.722 343 E HA -0.209 4.144 4.350 0.004 0.000 0.265 343 E C 1.023 177.674 176.600 0.086 0.000 1.081 343 E CA 2.260 58.709 56.400 0.082 0.000 0.781 343 E CB -1.601 28.143 29.700 0.072 0.000 1.372 343 E HN 2.248 nan 8.360 nan 0.000 0.423 344 G N -1.125 107.738 108.800 0.105 0.000 2.159 344 G HA2 -0.368 3.594 3.960 0.004 0.000 0.256 344 G HA3 -0.368 3.594 3.960 0.004 0.000 0.256 344 G C 0.656 175.630 174.900 0.124 0.000 0.977 344 G CA 0.437 45.608 45.100 0.119 0.000 0.652 344 G HN 0.327 nan 8.290 nan 0.000 0.531 345 Q N 0.012 119.884 119.800 0.121 0.000 2.451 345 Q HA 0.279 4.621 4.340 0.004 0.000 0.206 345 Q C 1.399 177.503 176.000 0.173 0.000 0.947 345 Q CA 1.199 57.077 55.803 0.125 0.000 0.937 345 Q CB 0.491 29.290 28.738 0.101 0.000 1.025 345 Q HN 0.910 nan 8.270 nan 0.000 0.511 346 G N -0.448 108.468 108.800 0.194 0.000 2.730 346 G HA2 0.576 4.538 3.960 0.004 0.000 0.289 346 G HA3 0.576 4.538 3.960 0.004 0.000 0.289 346 G C -1.865 173.227 174.900 0.319 0.000 1.341 346 G CA -0.558 44.694 45.100 0.253 0.000 0.932 346 G HN 0.050 nan 8.290 nan 0.000 0.481 347 F N 0.679 120.703 119.950 0.123 0.000 2.915 347 F HA 0.571 5.101 4.527 0.004 0.000 0.350 347 F C -0.523 175.352 175.800 0.124 0.000 1.248 347 F CA -0.922 57.147 58.000 0.114 0.000 1.084 347 F CB 1.954 41.006 39.000 0.086 0.000 1.391 347 F HN 0.429 nan 8.300 nan 0.000 0.548 348 M N 6.476 125.930 119.600 -0.242 0.000 2.113 348 M HA 0.328 4.811 4.480 0.004 0.000 0.352 348 M C 0.073 176.181 176.300 -0.320 0.000 1.170 348 M CA -0.388 54.840 55.300 -0.120 0.000 1.053 348 M CB 1.041 33.678 32.600 0.061 0.000 1.601 348 M HN 0.763 nan 8.290 nan 0.000 0.459 349 T N 1.323 115.791 114.554 -0.143 0.000 2.900 349 T HA 0.162 4.515 4.350 0.004 0.000 0.307 349 T C 0.933 175.600 174.700 -0.056 0.000 1.065 349 T CA -0.340 61.689 62.100 -0.118 0.000 1.105 349 T CB 0.939 69.868 68.868 0.102 0.000 0.979 349 T HN 0.928 nan 8.240 nan 0.000 0.544 350 R N 0.432 120.804 120.500 -0.214 0.000 2.115 350 R HA -0.098 4.244 4.340 0.004 0.000 0.230 350 R C 2.295 178.473 176.300 -0.203 0.000 1.111 350 R CA 1.135 56.943 56.100 -0.486 0.000 0.976 350 R CB -0.200 29.585 30.300 -0.859 0.000 0.870 350 R HN 0.878 nan 8.270 nan 0.000 0.445 351 E N 0.317 120.481 120.200 -0.060 0.000 2.017 351 E HA -0.233 4.119 4.350 0.004 0.000 0.193 351 E C 1.632 178.291 176.600 0.099 0.000 0.997 351 E CA 1.305 57.719 56.400 0.023 0.000 0.804 351 E CB -0.400 29.342 29.700 0.070 0.000 0.757 351 E HN 0.330 nan 8.360 nan 0.000 0.448 352 F N 1.427 121.385 119.950 0.014 0.000 2.202 352 F HA -0.146 4.383 4.527 0.004 0.000 0.301 352 F C 2.179 178.005 175.800 0.043 0.000 1.082 352 F CA 1.102 59.122 58.000 0.033 0.000 1.313 352 F CB -0.226 38.794 39.000 0.034 0.000 1.024 352 F HN 0.006 nan 8.300 nan 0.000 0.495 353 L N -0.034 121.176 121.223 -0.022 0.000 2.044 353 L HA -0.164 4.178 4.340 0.004 0.000 0.205 353 L C 2.467 179.323 176.870 -0.024 0.000 1.075 353 L CA 1.559 56.375 54.840 -0.041 0.000 0.747 353 L CB -0.667 41.495 42.059 0.171 0.000 0.903 353 L HN 0.002 nan 8.230 nan 0.000 0.435 354 K N 0.056 120.451 120.400 -0.008 0.000 2.439 354 K HA -0.112 4.210 4.320 0.004 0.000 0.197 354 K C 1.972 178.564 176.600 -0.014 0.000 1.041 354 K CA 1.171 57.462 56.287 0.007 0.000 0.970 354 K CB 0.112 32.604 32.500 -0.012 0.000 0.773 354 K HN 0.310 nan 8.250 nan 0.000 0.479 355 S N -0.165 115.500 115.700 -0.057 0.000 2.548 355 S HA 0.125 4.597 4.470 0.004 0.000 0.215 355 S C 0.771 175.316 174.600 -0.091 0.000 0.976 355 S CA -0.525 57.643 58.200 -0.053 0.000 0.908 355 S CB -0.239 62.949 63.200 -0.020 0.000 0.781 355 S HN 0.129 nan 8.310 nan 0.000 0.519 356 L N 1.817 122.955 121.223 -0.141 0.000 2.473 356 L HA 0.229 4.571 4.340 0.004 0.000 0.265 356 L C 1.398 178.272 176.870 0.006 0.000 1.243 356 L CA -0.700 54.069 54.840 -0.118 0.000 0.822 356 L CB 0.134 42.127 42.059 -0.111 0.000 1.101 356 L HN 0.205 nan 8.230 nan 0.000 0.507 357 R N 0.431 120.964 120.500 0.055 0.000 2.715 357 R HA -0.181 4.161 4.340 0.004 0.000 0.266 357 R C 1.138 177.477 176.300 0.064 0.000 0.981 357 R CA 0.096 56.251 56.100 0.091 0.000 1.105 357 R CB 0.208 30.623 30.300 0.191 0.000 0.953 357 R HN 0.457 nan 8.270 nan 0.000 0.432 358 K N 2.389 122.797 120.400 0.013 0.000 2.052 358 K HA -0.206 4.117 4.320 0.004 0.000 0.215 358 K C -0.722 175.832 176.600 -0.076 0.000 1.053 358 K CA 2.216 58.487 56.287 -0.026 0.000 0.934 358 K CB -1.136 31.340 32.500 -0.039 0.000 0.717 358 K HN 0.511 nan 8.250 nan 0.000 0.450 359 P HA -0.072 nan 4.420 nan 0.000 0.216 359 P C 0.850 177.893 177.300 -0.428 0.000 1.153 359 P CA 1.108 63.978 63.100 -0.384 0.000 0.844 359 P CB 0.060 31.372 31.700 -0.647 0.000 0.787 360 F N -0.889 118.998 119.950 -0.105 0.000 2.615 360 F HA 0.193 4.723 4.527 0.004 0.000 0.297 360 F C 2.363 178.188 175.800 0.041 0.000 1.124 360 F CA 0.869 58.823 58.000 -0.076 0.000 1.451 360 F CB -1.323 37.602 39.000 -0.125 0.000 1.103 360 F HN -0.081 nan 8.300 nan 0.000 0.569 361 G N 0.213 109.101 108.800 0.147 0.000 2.484 361 G HA2 -0.190 3.772 3.960 0.004 0.000 0.218 361 G HA3 -0.190 3.772 3.960 0.004 0.000 0.218 361 G C 0.641 175.616 174.900 0.125 0.000 1.130 361 G CA 0.888 46.053 45.100 0.108 0.000 0.784 361 G HN 0.449 nan 8.290 nan 0.000 0.543 362 D N -1.140 119.330 120.400 0.117 0.000 2.388 362 D HA 0.157 4.800 4.640 0.004 0.000 0.221 362 D C 1.297 177.701 176.300 0.173 0.000 1.133 362 D CA -0.713 53.352 54.000 0.109 0.000 0.831 362 D CB -0.009 40.819 40.800 0.047 0.000 0.962 362 D HN 0.193 nan 8.370 nan 0.000 0.502 363 F N 1.012 121.010 119.950 0.080 0.000 2.094 363 F HA 0.104 4.634 4.527 0.004 0.000 0.291 363 F C 1.833 177.732 175.800 0.165 0.000 1.109 363 F CA 1.120 59.195 58.000 0.125 0.000 1.221 363 F CB 0.077 39.207 39.000 0.217 0.000 1.014 363 F HN -0.125 nan 8.300 nan 0.000 0.473 364 M N -0.063 119.624 119.600 0.144 0.000 2.435 364 M HA -0.033 4.449 4.480 0.004 0.000 0.265 364 M C 1.962 178.373 176.300 0.186 0.000 1.104 364 M CA 0.745 56.067 55.300 0.037 0.000 1.140 364 M CB -0.985 31.757 32.600 0.235 0.000 1.372 364 M HN 0.120 nan 8.290 nan 0.000 0.456 365 E N 0.799 121.170 120.200 0.284 0.000 2.065 365 E HA -0.189 4.163 4.350 0.004 0.000 0.201 365 E C -0.655 176.069 176.600 0.206 0.000 1.016 365 E CA 1.811 58.397 56.400 0.309 0.000 0.818 365 E CB -1.607 28.188 29.700 0.159 0.000 0.749 365 E HN 0.331 nan 8.360 nan 0.000 0.453 366 P HA -0.167 nan 4.420 nan 0.000 0.218 366 P C 0.998 178.294 177.300 -0.008 0.000 1.148 366 P CA 1.467 64.576 63.100 0.015 0.000 0.822 366 P CB -0.013 31.653 31.700 -0.057 0.000 0.784 367 K N -0.873 119.463 120.400 -0.107 0.000 2.155 367 K HA -0.040 4.283 4.320 0.004 0.000 0.203 367 K C 2.150 178.732 176.600 -0.029 0.000 1.052 367 K CA 0.946 57.141 56.287 -0.154 0.000 0.948 367 K CB -1.213 31.105 32.500 -0.303 0.000 0.728 367 K HN 0.207 nan 8.250 nan 0.000 0.448 368 F N 2.227 122.212 119.950 0.057 0.000 2.146 368 F HA -0.102 4.427 4.527 0.004 0.000 0.298 368 F C 2.345 178.191 175.800 0.076 0.000 1.096 368 F CA 1.263 59.306 58.000 0.071 0.000 1.275 368 F CB -0.343 38.688 39.000 0.051 0.000 1.008 368 F HN 0.126 nan 8.300 nan 0.000 0.480 369 E N -0.635 119.719 120.200 0.257 0.000 2.077 369 E HA -0.246 4.106 4.350 0.004 0.000 0.193 369 E C 2.047 178.738 176.600 0.152 0.000 0.989 369 E CA 1.477 57.979 56.400 0.170 0.000 0.800 369 E CB -0.427 29.353 29.700 0.133 0.000 0.746 369 E HN 0.396 nan 8.360 nan 0.000 0.452 370 F N 1.383 121.353 119.950 0.034 0.000 2.102 370 F HA -0.159 4.370 4.527 0.003 0.000 0.298 370 F C 2.156 178.005 175.800 0.082 0.000 1.105 370 F CA 1.450 59.466 58.000 0.026 0.000 1.239 370 F CB -0.406 38.563 39.000 -0.051 0.000 0.991 370 F HN -0.043 nan 8.300 nan 0.000 0.474 371 A N 0.067 122.923 122.820 0.061 0.000 1.908 371 A HA -0.150 4.172 4.320 0.004 0.000 0.218 371 A C 2.332 179.928 177.584 0.019 0.000 1.181 371 A CA 2.066 54.123 52.037 0.034 0.000 0.627 371 A CB -1.460 17.609 19.000 0.115 0.000 0.818 371 A HN 0.307 nan 8.150 nan 0.000 0.445 372 V N 0.028 119.973 119.914 0.053 0.000 2.255 372 V HA -0.319 3.804 4.120 0.004 0.000 0.247 372 V C 2.523 178.601 176.094 -0.026 0.000 1.051 372 V CA 2.556 64.881 62.300 0.042 0.000 1.018 372 V CB -0.678 31.187 31.823 0.069 0.000 0.641 372 V HN 0.578 nan 8.190 nan 0.000 0.445 373 K N -0.972 119.386 120.400 -0.071 0.000 2.001 373 K HA -0.161 4.162 4.320 0.004 0.000 0.208 373 K C 2.105 178.609 176.600 -0.161 0.000 1.048 373 K CA 1.804 58.027 56.287 -0.107 0.000 0.932 373 K CB -0.415 32.025 32.500 -0.101 0.000 0.715 373 K HN 0.372 nan 8.250 nan 0.000 0.437 374 F N 2.976 122.641 119.950 -0.475 0.000 2.091 374 F HA -0.254 4.275 4.527 0.003 0.000 0.299 374 F C 1.715 177.357 175.800 -0.263 0.000 1.103 374 F CA 1.589 59.299 58.000 -0.482 0.000 1.228 374 F CB -0.267 38.264 39.000 -0.782 0.000 0.984 374 F HN 0.053 nan 8.300 nan 0.000 0.477 375 N N 0.550 119.188 118.700 -0.102 0.000 2.443 375 N HA -0.103 4.640 4.740 0.004 0.000 0.184 375 N C 1.808 177.215 175.510 -0.171 0.000 1.037 375 N CA 1.019 53.994 53.050 -0.124 0.000 0.896 375 N CB -0.592 37.901 38.487 0.011 0.000 0.959 375 N HN 0.424 nan 8.380 nan 0.000 0.442 376 A N 0.509 123.228 122.820 -0.168 0.000 2.121 376 A HA 0.011 4.333 4.320 0.004 0.000 0.218 376 A C 2.100 179.562 177.584 -0.203 0.000 1.154 376 A CA 0.510 52.459 52.037 -0.146 0.000 0.679 376 A CB -0.416 18.516 19.000 -0.114 0.000 0.795 376 A HN 0.227 nan 8.150 nan 0.000 0.458 377 L N -1.031 120.004 121.223 -0.314 0.000 2.465 377 L HA -0.031 4.311 4.340 0.004 0.000 0.224 377 L C 0.319 176.967 176.870 -0.370 0.000 1.145 377 L CA 0.496 55.113 54.840 -0.372 0.000 0.834 377 L CB -0.606 41.134 42.059 -0.532 0.000 0.944 377 L HN 0.459 nan 8.230 nan 0.000 0.451 378 E N 0.504 120.526 120.200 -0.296 0.000 2.297 378 E HA -0.221 4.131 4.350 0.004 0.000 0.228 378 E C -0.453 176.015 176.600 -0.220 0.000 1.213 378 E CA -0.057 56.218 56.400 -0.208 0.000 0.712 378 E CB -1.032 28.584 29.700 -0.141 0.000 1.202 378 E HN 0.148 nan 8.360 nan 0.000 0.376 379 L N 1.260 122.320 121.223 -0.272 0.000 2.436 379 L HA 0.226 4.568 4.340 0.004 0.000 0.265 379 L C 0.842 177.696 176.870 -0.027 0.000 1.168 379 L CA 0.375 55.110 54.840 -0.175 0.000 0.815 379 L CB 0.702 42.602 42.059 -0.265 0.000 1.109 379 L HN 0.174 nan 8.230 nan 0.000 0.462 380 D N -1.085 119.343 120.400 0.046 0.000 2.525 380 D HA 0.230 4.872 4.640 0.004 0.000 0.249 380 D C 0.322 176.638 176.300 0.025 0.000 1.072 380 D CA -0.565 53.462 54.000 0.045 0.000 1.067 380 D CB 0.500 41.321 40.800 0.034 0.000 1.282 380 D HN 0.405 nan 8.370 nan 0.000 0.587 381 D N -0.485 119.949 120.400 0.056 0.000 2.190 381 D HA -0.189 4.454 4.640 0.004 0.000 0.200 381 D C 1.873 178.105 176.300 -0.112 0.000 0.992 381 D CA 1.966 55.951 54.000 -0.024 0.000 0.854 381 D CB -0.151 40.820 40.800 0.284 0.000 0.936 381 D HN 0.493 nan 8.370 nan 0.000 0.462 382 S N 0.752 116.413 115.700 -0.065 0.000 2.402 382 S HA -0.131 4.342 4.470 0.004 0.000 0.229 382 S C 1.480 176.055 174.600 -0.042 0.000 1.021 382 S CA 0.838 58.962 58.200 -0.126 0.000 0.974 382 S CB 0.027 62.998 63.200 -0.382 0.000 0.800 382 S HN 0.098 nan 8.310 nan 0.000 0.484 383 D N 2.011 122.401 120.400 -0.017 0.000 2.120 383 D HA 0.092 4.734 4.640 0.004 0.000 0.202 383 D C 2.093 178.444 176.300 0.086 0.000 0.972 383 D CA 0.827 54.857 54.000 0.051 0.000 0.837 383 D CB -0.437 40.407 40.800 0.073 0.000 0.989 383 D HN 0.355 nan 8.370 nan 0.000 0.469 384 L N 1.150 122.393 121.223 0.033 0.000 2.079 384 L HA -0.160 4.182 4.340 0.004 0.000 0.210 384 L C 2.621 179.507 176.870 0.027 0.000 1.081 384 L CA 0.986 55.892 54.840 0.111 0.000 0.752 384 L CB -0.468 41.635 42.059 0.073 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.581 123.254 122.820 -0.245 0.000 1.883 385 A HA -0.209 4.113 4.320 0.004 0.000 0.217 385 A C 2.116 179.836 177.584 0.226 0.000 1.186 385 A CA 1.727 53.696 52.037 -0.114 0.000 0.624 385 A CB -0.490 18.453 19.000 -0.094 0.000 0.822 385 A HN 0.305 nan 8.150 nan 0.000 0.444 386 I N -1.586 119.110 120.570 0.210 0.000 2.286 386 I HA -0.130 4.042 4.170 0.004 0.000 0.245 386 I C 2.311 178.610 176.117 0.303 0.000 1.104 386 I CA 0.962 62.414 61.300 0.253 0.000 1.397 386 I CB -1.820 36.306 38.000 0.209 0.000 1.072 386 I HN 0.378 nan 8.210 nan 0.000 0.417 387 F N 2.327 122.372 119.950 0.159 0.000 2.091 387 F HA -0.223 4.306 4.527 0.003 0.000 0.299 387 F C 2.488 178.393 175.800 0.175 0.000 1.103 387 F CA 1.547 59.651 58.000 0.174 0.000 1.228 387 F CB -0.592 38.520 39.000 0.186 0.000 0.984 387 F HN -0.067 nan 8.300 nan 0.000 0.477 388 I N 0.085 120.703 120.570 0.079 0.000 2.264 388 I HA -0.340 3.832 4.170 0.004 0.000 0.248 388 I C 2.596 178.762 176.117 0.082 0.000 1.111 388 I CA 1.282 62.572 61.300 -0.015 0.000 1.382 388 I CB -0.880 37.177 38.000 0.095 0.000 1.060 388 I HN 0.250 nan 8.210 nan 0.000 0.418 389 A N 0.082 123.036 122.820 0.223 0.000 1.969 389 A HA -0.100 4.222 4.320 0.004 0.000 0.218 389 A C 2.413 180.053 177.584 0.093 0.000 1.169 389 A CA 1.248 53.395 52.037 0.183 0.000 0.635 389 A CB -0.703 18.419 19.000 0.204 0.000 0.810 389 A HN 0.238 nan 8.150 nan 0.000 0.445 390 V N 0.225 120.184 119.914 0.075 0.000 2.307 390 V HA -0.253 3.869 4.120 0.004 0.000 0.245 390 V C 2.405 178.492 176.094 -0.012 0.000 1.045 390 V CA 1.960 64.297 62.300 0.063 0.000 1.024 390 V CB -0.602 31.295 31.823 0.124 0.000 0.651 390 V HN 0.581 nan 8.190 nan 0.000 0.449 391 I N -0.336 120.147 120.570 -0.144 0.000 2.208 391 I HA -0.290 3.882 4.170 0.004 0.000 0.245 391 I C 2.268 178.365 176.117 -0.033 0.000 1.097 391 I CA 1.867 63.076 61.300 -0.151 0.000 1.363 391 I CB -0.285 37.542 38.000 -0.287 0.000 1.051 391 I HN 0.265 nan 8.210 nan 0.000 0.413 392 I N 0.114 120.683 120.570 -0.002 0.000 2.226 392 I HA -0.237 3.935 4.170 0.004 0.000 0.245 392 I C 1.243 177.426 176.117 0.110 0.000 1.100 392 I CA 0.912 62.240 61.300 0.047 0.000 1.374 392 I CB -0.131 37.871 38.000 0.003 0.000 1.057 392 I HN 0.152 nan 8.210 nan 0.000 0.413 393 L N 1.419 122.706 121.223 0.107 0.000 2.873 393 L HA 0.153 4.495 4.340 0.004 0.000 0.236 393 L C 1.234 178.157 176.870 0.088 0.000 1.375 393 L CA 0.424 55.342 54.840 0.130 0.000 1.239 393 L CB -1.168 40.969 42.059 0.130 0.000 1.603 393 L HN 0.165 nan 8.230 nan 0.000 0.430 394 S N 0.602 116.346 115.700 0.073 0.000 2.118 394 S HA 0.321 4.793 4.470 0.004 0.000 0.160 394 S C 1.443 176.067 174.600 0.041 0.000 1.407 394 S CA 0.998 59.227 58.200 0.048 0.000 2.425 394 S CB 0.310 63.530 63.200 0.034 0.000 0.270 394 S HN 0.630 nan 8.310 nan 0.000 0.349 395 G N 0.211 109.024 108.800 0.021 0.000 3.990 395 G HA2 -0.033 3.930 3.960 0.004 0.000 0.213 395 G HA3 -0.033 3.930 3.960 0.004 0.000 0.213 395 G C -0.128 174.764 174.900 -0.013 0.000 0.849 395 G CA 0.574 45.680 45.100 0.010 0.000 0.857 395 G HN 0.585 nan 8.290 nan 0.000 0.484 396 D N 0.738 121.125 120.400 -0.023 0.000 2.358 396 D HA 0.256 4.898 4.640 0.004 0.000 0.224 396 D C 0.810 177.049 176.300 -0.102 0.000 1.123 396 D CA -0.432 53.539 54.000 -0.048 0.000 0.833 396 D CB 0.223 41.002 40.800 -0.035 0.000 0.946 396 D HN 0.014 nan 8.370 nan 0.000 0.505 397 R N 2.124 122.554 120.500 -0.117 0.000 2.543 397 R HA 0.273 4.615 4.340 0.004 0.000 0.277 397 R C -2.127 173.986 176.300 -0.312 0.000 1.074 397 R CA -2.002 53.939 56.100 -0.264 0.000 1.076 397 R CB -0.518 29.682 30.300 -0.167 0.000 0.993 397 R HN 0.227 nan 8.270 nan 0.000 0.459 398 P HA 0.039 nan 4.420 nan 0.000 0.271 398 P C 0.490 177.680 177.300 -0.183 0.000 1.218 398 P CA 0.210 63.126 63.100 -0.307 0.000 0.780 398 P CB 0.597 32.108 31.700 -0.315 0.000 0.901 399 G N 1.274 110.027 108.800 -0.079 0.000 2.184 399 G HA2 -0.249 3.713 3.960 0.004 0.000 0.264 399 G HA3 -0.249 3.713 3.960 0.004 0.000 0.264 399 G C 0.141 175.035 174.900 -0.009 0.000 0.975 399 G CA -0.113 44.976 45.100 -0.019 0.000 0.642 399 G HN 0.470 nan 8.290 nan 0.000 0.536 400 L N -0.123 121.084 121.223 -0.027 0.000 2.483 400 L HA 0.297 4.639 4.340 0.004 0.000 0.276 400 L C 2.003 178.865 176.870 -0.013 0.000 1.213 400 L CA -0.182 54.650 54.840 -0.014 0.000 0.843 400 L CB 0.599 42.646 42.059 -0.020 0.000 1.107 400 L HN 0.108 nan 8.230 nan 0.000 0.487 401 L N 1.270 122.486 121.223 -0.013 0.000 2.425 401 L HA 0.159 4.501 4.340 0.004 0.000 0.215 401 L C 0.496 177.357 176.870 -0.016 0.000 1.065 401 L CA 0.360 55.192 54.840 -0.014 0.000 0.842 401 L CB 0.058 42.109 42.059 -0.014 0.000 1.033 401 L HN 0.599 nan 8.230 nan 0.000 0.474 402 N N -0.521 118.167 118.700 -0.020 0.000 2.690 402 N HA 0.160 4.902 4.740 0.004 0.000 0.255 402 N C 0.334 175.834 175.510 -0.016 0.000 1.195 402 N CA -0.071 52.968 53.050 -0.019 0.000 0.790 402 N CB 1.302 39.774 38.487 -0.025 0.000 1.216 402 N HN -0.239 nan 8.380 nan 0.000 0.528 403 V N 2.573 122.480 119.914 -0.011 0.000 2.515 403 V HA -0.172 3.951 4.120 0.004 0.000 0.250 403 V C 2.423 178.517 176.094 0.000 0.000 1.058 403 V CA 1.529 63.825 62.300 -0.005 0.000 1.064 403 V CB -0.381 31.439 31.823 -0.005 0.000 0.675 403 V HN 0.601 nan 8.190 nan 0.000 0.461 404 K N 0.946 121.345 120.400 -0.001 0.000 2.001 404 K HA -0.195 4.127 4.320 0.004 0.000 0.214 404 K C -0.045 176.558 176.600 0.005 0.000 1.050 404 K CA 2.272 58.561 56.287 0.003 0.000 0.934 404 K CB -1.195 31.305 32.500 -0.000 0.000 0.718 404 K HN 0.433 nan 8.250 nan 0.000 0.443 405 P HA -0.155 nan 4.420 nan 0.000 0.218 405 P C 1.464 178.770 177.300 0.010 0.000 1.149 405 P CA 1.422 64.521 63.100 -0.001 0.000 0.817 405 P CB -0.073 31.617 31.700 -0.016 0.000 0.785 406 I N 0.540 121.115 120.570 0.009 0.000 2.163 406 I HA -0.201 3.971 4.170 0.004 0.000 0.240 406 I C 2.552 178.694 176.117 0.042 0.000 1.081 406 I CA 1.558 62.876 61.300 0.029 0.000 1.353 406 I CB -0.781 37.234 38.000 0.025 0.000 1.054 406 I HN -0.057 nan 8.210 nan 0.000 0.407 407 E N 0.645 120.864 120.200 0.033 0.000 2.204 407 E HA -0.213 4.139 4.350 0.004 0.000 0.195 407 E C 1.578 178.203 176.600 0.042 0.000 0.990 407 E CA 1.011 57.434 56.400 0.039 0.000 0.821 407 E CB -0.115 29.603 29.700 0.030 0.000 0.750 407 E HN 0.485 nan 8.360 nan 0.000 0.477 408 D N 0.786 121.206 120.400 0.034 0.000 2.117 408 D HA -0.100 4.542 4.640 0.004 0.000 0.198 408 D C 2.018 178.343 176.300 0.042 0.000 0.982 408 D CA 0.818 54.838 54.000 0.033 0.000 0.828 408 D CB -0.058 40.755 40.800 0.022 0.000 0.967 408 D HN 0.203 nan 8.370 nan 0.000 0.464 409 I N 0.718 121.317 120.570 0.048 0.000 2.252 409 I HA -0.229 3.943 4.170 0.004 0.000 0.245 409 I C 2.616 178.778 176.117 0.075 0.000 1.102 409 I CA 0.832 62.168 61.300 0.060 0.000 1.385 409 I CB -0.216 37.828 38.000 0.072 0.000 1.064 409 I HN -0.035 nan 8.210 nan 0.000 0.414 410 Q N 0.742 120.589 119.800 0.080 0.000 2.170 410 Q HA -0.300 4.042 4.340 0.004 0.000 0.203 410 Q C 1.720 177.780 176.000 0.099 0.000 0.976 410 Q CA 2.210 58.069 55.803 0.093 0.000 0.858 410 Q CB -0.057 28.733 28.738 0.087 0.000 0.907 410 Q HN 0.501 nan 8.270 nan 0.000 0.433 411 D N -0.136 120.314 120.400 0.082 0.000 2.104 411 D HA -0.200 4.442 4.640 0.004 0.000 0.194 411 D C 1.649 177.997 176.300 0.079 0.000 0.994 411 D CA 1.671 55.721 54.000 0.083 0.000 0.830 411 D CB -0.207 40.629 40.800 0.061 0.000 0.959 411 D HN 0.317 nan 8.370 nan 0.000 0.452 412 N N -0.962 117.778 118.700 0.066 0.000 2.166 412 N HA -0.117 4.625 4.740 0.004 0.000 0.186 412 N C 1.944 177.497 175.510 0.072 0.000 1.019 412 N CA 0.500 53.584 53.050 0.056 0.000 0.856 412 N CB -0.000 38.515 38.487 0.046 0.000 0.993 412 N HN 0.217 nan 8.380 nan 0.000 0.426 413 L N 0.659 121.939 121.223 0.094 0.000 2.056 413 L HA -0.138 4.204 4.340 0.004 0.000 0.207 413 L C 2.223 179.181 176.870 0.147 0.000 1.078 413 L CA 0.698 55.609 54.840 0.119 0.000 0.749 413 L CB -0.342 41.796 42.059 0.131 0.000 0.901 413 L HN 0.246 nan 8.230 nan 0.000 0.433 414 L N -0.789 120.535 121.223 0.169 0.000 2.046 414 L HA -0.234 4.108 4.340 0.004 0.000 0.208 414 L C 2.719 179.652 176.870 0.106 0.000 1.077 414 L CA 1.292 56.283 54.840 0.253 0.000 0.747 414 L CB -0.490 41.753 42.059 0.308 0.000 0.896 414 L HN 0.310 nan 8.230 nan 0.000 0.432 415 Q N -0.357 119.471 119.800 0.047 0.000 2.096 415 Q HA -0.223 4.119 4.340 0.004 0.000 0.204 415 Q C 2.445 178.405 176.000 -0.066 0.000 0.982 415 Q CA 1.680 57.458 55.803 -0.042 0.000 0.850 415 Q CB -0.303 28.431 28.738 -0.008 0.000 0.901 415 Q HN 0.585 nan 8.270 nan 0.000 0.422 416 A N 0.780 123.602 122.820 0.003 0.000 1.902 416 A HA -0.174 4.149 4.320 0.004 0.000 0.217 416 A C 2.026 179.616 177.584 0.010 0.000 1.181 416 A CA 1.140 53.186 52.037 0.015 0.000 0.623 416 A CB -0.564 18.472 19.000 0.061 0.000 0.818 416 A HN 0.343 nan 8.150 nan 0.000 0.443 417 L N 0.180 121.434 121.223 0.052 0.000 2.046 417 L HA -0.129 4.213 4.340 0.004 0.000 0.208 417 L C 2.247 179.077 176.870 -0.067 0.000 1.077 417 L CA 2.697 57.598 54.840 0.102 0.000 0.747 417 L CB -0.756 41.489 42.059 0.309 0.000 0.896 417 L HN 0.618 nan 8.230 nan 0.000 0.432 418 E N -0.833 119.120 120.200 -0.411 0.000 2.051 418 E HA -0.276 4.076 4.350 0.004 0.000 0.192 418 E C 2.203 178.612 176.600 -0.318 0.000 0.991 418 E CA 1.612 57.547 56.400 -0.774 0.000 0.799 418 E CB -0.299 28.704 29.700 -1.162 0.000 0.748 418 E HN 0.412 nan 8.360 nan 0.000 0.449 419 L N 1.338 122.439 121.223 -0.204 0.000 2.046 419 L HA -0.213 4.129 4.340 0.004 0.000 0.208 419 L C 2.489 179.314 176.870 -0.075 0.000 1.077 419 L CA 2.224 56.995 54.840 -0.114 0.000 0.747 419 L CB -0.890 41.123 42.059 -0.077 0.000 0.896 419 L HN 0.216 nan 8.230 nan 0.000 0.432 420 Q N -0.324 119.444 119.800 -0.052 0.000 2.061 420 Q HA -0.208 4.135 4.340 0.004 0.000 0.204 420 Q C 2.090 178.084 176.000 -0.010 0.000 0.984 420 Q CA 2.358 58.145 55.803 -0.028 0.000 0.846 420 Q CB -0.594 28.148 28.738 0.007 0.000 0.902 420 Q HN 0.627 nan 8.270 nan 0.000 0.421 421 L N -0.133 121.109 121.223 0.032 0.000 2.093 421 L HA -0.147 4.195 4.340 0.004 0.000 0.208 421 L C 2.404 179.321 176.870 0.079 0.000 1.085 421 L CA 1.457 56.373 54.840 0.127 0.000 0.755 421 L CB -0.415 41.722 42.059 0.130 0.000 0.904 421 L HN 0.200 nan 8.230 nan 0.000 0.435 422 K N 0.059 120.460 120.400 0.001 0.000 2.155 422 K HA -0.068 4.255 4.320 0.004 0.000 0.203 422 K C 2.036 178.619 176.600 -0.029 0.000 1.052 422 K CA 0.974 57.254 56.287 -0.011 0.000 0.948 422 K CB 0.015 32.491 32.500 -0.040 0.000 0.728 422 K HN 0.295 nan 8.250 nan 0.000 0.448 423 L N 0.273 121.464 121.223 -0.053 0.000 2.249 423 L HA -0.038 4.304 4.340 0.004 0.000 0.207 423 L C 1.942 178.735 176.870 -0.129 0.000 1.090 423 L CA 0.606 55.401 54.840 -0.076 0.000 0.802 423 L CB -0.192 41.823 42.059 -0.073 0.000 0.947 423 L HN 0.131 nan 8.230 nan 0.000 0.453 424 N N -0.952 117.632 118.700 -0.194 0.000 2.424 424 N HA -0.074 4.668 4.740 0.004 0.000 0.178 424 N C 0.414 175.499 175.510 -0.707 0.000 1.060 424 N CA 0.751 53.541 53.050 -0.433 0.000 0.901 424 N CB 0.356 38.547 38.487 -0.493 0.000 0.979 424 N HN 0.257 nan 8.380 nan 0.000 0.451 425 H N -1.150 117.892 119.070 -0.047 0.000 2.825 425 H HA 0.215 4.773 4.556 0.003 0.000 0.226 425 H C -1.885 173.422 175.328 -0.035 0.000 1.414 425 H CA -0.968 55.053 56.048 -0.043 0.000 1.198 425 H CB 1.095 30.828 29.762 -0.049 0.000 2.013 425 H HN 0.233 nan 8.280 nan 0.000 0.530 426 P HA -0.177 nan 4.420 nan 0.000 0.219 426 P C 0.893 178.205 177.300 0.020 0.000 1.144 426 P CA 1.277 64.383 63.100 0.010 0.000 0.806 426 P CB 0.527 32.218 31.700 -0.015 0.000 0.771 427 E N -0.635 119.582 120.200 0.030 0.000 2.474 427 E HA 0.066 4.418 4.350 0.004 0.000 0.194 427 E C 0.602 177.214 176.600 0.020 0.000 1.041 427 E CA 0.183 56.595 56.400 0.020 0.000 0.874 427 E CB 0.014 29.723 29.700 0.015 0.000 0.914 427 E HN 0.087 nan 8.360 nan 0.000 0.498 428 S N 1.449 117.170 115.700 0.036 0.000 2.464 428 S HA 0.163 4.636 4.470 0.004 0.000 0.313 428 S C -0.098 174.506 174.600 0.007 0.000 1.078 428 S CA -0.263 57.940 58.200 0.005 0.000 1.096 428 S CB 0.280 63.466 63.200 -0.022 0.000 1.032 428 S HN 0.025 nan 8.310 nan 0.000 0.498 429 S N 3.393 119.094 115.700 0.001 0.000 2.533 429 S HA 0.136 4.608 4.470 0.004 0.000 0.282 429 S C 0.621 175.228 174.600 0.010 0.000 1.304 429 S CA 0.243 58.448 58.200 0.009 0.000 1.063 429 S CB 0.155 63.358 63.200 0.004 0.000 0.881 429 S HN 0.877 nan 8.310 nan 0.000 0.493 430 Q N 2.385 122.205 119.800 0.034 0.000 2.481 430 Q HA -0.178 4.164 4.340 0.004 0.000 0.272 430 Q C 0.347 176.371 176.000 0.040 0.000 1.157 430 Q CA 0.859 56.693 55.803 0.052 0.000 0.935 430 Q CB -1.936 26.821 28.738 0.031 0.000 1.338 430 Q HN 0.780 nan 8.270 nan 0.000 0.494 431 L N -0.630 120.611 121.223 0.031 0.000 2.083 431 L HA -0.041 4.301 4.340 0.004 0.000 0.209 431 L C 1.614 178.506 176.870 0.037 0.000 1.083 431 L CA 2.401 57.228 54.840 -0.021 0.000 0.752 431 L CB -0.569 41.448 42.059 -0.070 0.000 0.899 431 L HN 0.534 nan 8.230 nan 0.000 0.433 432 F N 0.578 120.499 119.950 -0.048 0.000 2.065 432 F HA -0.263 4.265 4.527 0.002 0.000 0.298 432 F C 2.327 178.118 175.800 -0.014 0.000 1.112 432 F CA 1.761 59.747 58.000 -0.023 0.000 1.212 432 F CB -0.993 38.012 39.000 0.008 0.000 0.975 432 F HN 0.154 nan 8.300 nan 0.000 0.476 433 A N 0.240 123.013 122.820 -0.079 0.000 1.902 433 A HA -0.214 4.108 4.320 0.004 0.000 0.217 433 A C 2.279 179.776 177.584 -0.145 0.000 1.181 433 A CA 1.942 53.869 52.037 -0.184 0.000 0.623 433 A CB -0.734 18.237 19.000 -0.049 0.000 0.818 433 A HN 0.497 nan 8.150 nan 0.000 0.443 434 K N -0.903 119.440 120.400 -0.095 0.000 2.097 434 K HA -0.113 4.209 4.320 0.004 0.000 0.206 434 K C 1.908 178.438 176.600 -0.116 0.000 1.049 434 K CA 1.316 57.547 56.287 -0.093 0.000 0.933 434 K CB -0.367 32.074 32.500 -0.098 0.000 0.717 434 K HN 0.396 nan 8.250 nan 0.000 0.442 435 L N 1.564 122.687 121.223 -0.167 0.000 2.046 435 L HA -0.127 4.215 4.340 0.004 0.000 0.208 435 L C 1.835 178.636 176.870 -0.115 0.000 1.077 435 L CA 1.550 56.254 54.840 -0.227 0.000 0.747 435 L CB -0.434 41.436 42.059 -0.314 0.000 0.896 435 L HN 0.122 nan 8.230 nan 0.000 0.432 436 L N -0.419 120.724 121.223 -0.132 0.000 2.083 436 L HA -0.221 4.121 4.340 0.004 0.000 0.209 436 L C 2.617 179.503 176.870 0.027 0.000 1.083 436 L CA 1.535 56.350 54.840 -0.041 0.000 0.752 436 L CB -0.757 41.164 42.059 -0.229 0.000 0.899 436 L HN 0.508 nan 8.230 nan 0.000 0.433 437 Q N -0.412 119.382 119.800 -0.010 0.000 2.436 437 Q HA -0.167 4.175 4.340 0.004 0.000 0.209 437 Q C 1.653 177.709 176.000 0.093 0.000 0.965 437 Q CA 0.736 56.556 55.803 0.029 0.000 0.910 437 Q CB -0.194 28.545 28.738 0.002 0.000 0.980 437 Q HN 0.161 nan 8.270 nan 0.000 0.491 438 K N 0.846 121.328 120.400 0.137 0.000 2.439 438 K HA 0.109 4.431 4.320 0.004 0.000 0.197 438 K C 1.565 178.373 176.600 0.346 0.000 1.041 438 K CA 0.774 57.218 56.287 0.262 0.000 0.970 438 K CB 0.011 32.708 32.500 0.328 0.000 0.773 438 K HN 0.280 nan 8.250 nan 0.000 0.479 439 M N -0.237 119.526 119.600 0.272 0.000 2.394 439 M HA -0.124 4.358 4.480 0.004 0.000 0.264 439 M C 1.773 178.148 176.300 0.126 0.000 1.073 439 M CA 1.595 57.027 55.300 0.221 0.000 1.111 439 M CB -0.318 32.396 32.600 0.190 0.000 1.401 439 M HN 0.241 nan 8.290 nan 0.000 0.448 440 T N -2.171 112.452 114.554 0.115 0.000 2.867 440 T HA -0.137 4.215 4.350 0.004 0.000 0.268 440 T C 1.005 175.749 174.700 0.073 0.000 1.057 440 T CA 1.843 63.987 62.100 0.074 0.000 1.136 440 T CB -0.506 68.400 68.868 0.064 0.000 0.874 440 T HN 0.328 nan 8.240 nan 0.000 0.466 441 D N 1.291 121.773 120.400 0.136 0.000 2.103 441 D HA 0.106 4.749 4.640 0.004 0.000 0.199 441 D C 2.130 178.401 176.300 -0.048 0.000 0.978 441 D CA 0.631 54.720 54.000 0.148 0.000 0.829 441 D CB -0.392 40.651 40.800 0.406 0.000 0.981 441 D HN 0.268 nan 8.370 nan 0.000 0.464 442 L N 0.181 121.325 121.223 -0.131 0.000 2.042 442 L HA -0.202 4.140 4.340 0.004 0.000 0.210 442 L C 2.483 179.232 176.870 -0.201 0.000 1.076 442 L CA 1.076 55.681 54.840 -0.391 0.000 0.749 442 L CB -0.151 41.763 42.059 -0.241 0.000 0.893 442 L HN -0.040 nan 8.230 nan 0.000 0.432 443 R N -0.513 119.940 120.500 -0.078 0.000 2.080 443 R HA -0.168 4.175 4.340 0.004 0.000 0.236 443 R C 2.408 178.679 176.300 -0.048 0.000 1.137 443 R CA 1.323 57.399 56.100 -0.039 0.000 0.943 443 R CB -0.346 29.951 30.300 -0.005 0.000 0.846 443 R HN 0.284 nan 8.270 nan 0.000 0.431 444 Q N -0.022 119.750 119.800 -0.046 0.000 2.084 444 Q HA -0.135 4.207 4.340 0.004 0.000 0.202 444 Q C 2.076 178.030 176.000 -0.077 0.000 0.978 444 Q CA 1.137 56.916 55.803 -0.040 0.000 0.844 444 Q CB -0.194 28.533 28.738 -0.018 0.000 0.898 444 Q HN 0.332 nan 8.270 nan 0.000 0.426 445 I N 0.145 120.624 120.570 -0.152 0.000 2.099 445 I HA -0.251 3.921 4.170 0.004 0.000 0.239 445 I C 2.480 178.479 176.117 -0.197 0.000 1.066 445 I CA 1.057 62.206 61.300 -0.253 0.000 1.324 445 I CB -1.343 36.364 38.000 -0.488 0.000 1.037 445 I HN 0.002 nan 8.210 nan 0.000 0.401 446 V N 0.805 120.634 119.914 -0.142 0.000 2.255 446 V HA -0.316 3.806 4.120 0.004 0.000 0.247 446 V C 2.583 178.694 176.094 0.028 0.000 1.051 446 V CA 2.478 64.768 62.300 -0.017 0.000 1.018 446 V CB -1.154 30.679 31.823 0.016 0.000 0.641 446 V HN 0.466 nan 8.190 nan 0.000 0.445 447 T N -0.414 114.140 114.554 -0.001 0.000 2.607 447 T HA -0.305 4.047 4.350 0.004 0.000 0.267 447 T C 1.891 176.602 174.700 0.018 0.000 1.049 447 T CA 2.027 64.133 62.100 0.009 0.000 1.162 447 T CB -0.379 68.489 68.868 -0.001 0.000 0.863 447 T HN 0.685 nan 8.240 nan 0.000 0.424 448 E N -0.025 120.176 120.200 0.001 0.000 2.171 448 E HA -0.279 4.073 4.350 0.004 0.000 0.197 448 E C 2.118 178.733 176.600 0.025 0.000 0.997 448 E CA 1.110 57.510 56.400 -0.001 0.000 0.810 448 E CB -0.142 29.543 29.700 -0.025 0.000 0.738 448 E HN 0.636 nan 8.360 nan 0.000 0.467 449 H N 0.455 119.495 119.070 -0.050 0.000 2.333 449 H HA -0.088 4.470 4.556 0.004 0.000 0.302 449 H C 2.201 177.585 175.328 0.094 0.000 1.075 449 H CA 1.928 57.984 56.048 0.014 0.000 1.348 449 H CB 0.040 29.791 29.762 -0.018 0.000 1.393 449 H HN 0.236 nan 8.280 nan 0.000 0.509 450 V N 0.008 119.999 119.914 0.129 0.000 2.594 450 V HA -0.167 3.955 4.120 0.004 0.000 0.253 450 V C 2.476 178.568 176.094 -0.004 0.000 1.069 450 V CA 1.939 64.275 62.300 0.061 0.000 1.082 450 V CB -0.627 31.216 31.823 0.034 0.000 0.680 450 V HN 0.334 nan 8.190 nan 0.000 0.469 451 Q N 0.680 120.474 119.800 -0.010 0.000 2.016 451 Q HA -0.139 4.204 4.340 0.004 0.000 0.200 451 Q C 2.245 178.213 176.000 -0.052 0.000 0.978 451 Q CA 2.372 58.160 55.803 -0.025 0.000 0.833 451 Q CB -0.248 28.479 28.738 -0.018 0.000 0.895 451 Q HN 0.723 nan 8.270 nan 0.000 0.427 452 L N 0.720 121.903 121.223 -0.067 0.000 2.131 452 L HA -0.205 4.137 4.340 0.004 0.000 0.210 452 L C 2.614 179.404 176.870 -0.134 0.000 1.092 452 L CA 0.425 55.208 54.840 -0.095 0.000 0.759 452 L CB -0.492 41.540 42.059 -0.045 0.000 0.903 452 L HN 0.249 nan 8.230 nan 0.000 0.435 453 L N 0.525 121.681 121.223 -0.112 0.000 2.012 453 L HA -0.272 4.070 4.340 0.004 0.000 0.210 453 L C 2.782 179.624 176.870 -0.046 0.000 1.073 453 L CA 2.150 56.955 54.840 -0.057 0.000 0.748 453 L CB -0.774 41.296 42.059 0.018 0.000 0.891 453 L HN 0.445 nan 8.230 nan 0.000 0.431 454 Q N -1.691 118.087 119.800 -0.035 0.000 2.096 454 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 454 Q C 1.903 177.867 176.000 -0.061 0.000 0.982 454 Q CA 2.279 58.066 55.803 -0.028 0.000 0.850 454 Q CB -0.953 27.773 28.738 -0.019 0.000 0.901 454 Q HN 0.364 nan 8.270 nan 0.000 0.422 455 V N 1.454 121.312 119.914 -0.095 0.000 2.407 455 V HA -0.253 3.869 4.120 0.004 0.000 0.248 455 V C 2.388 178.376 176.094 -0.177 0.000 1.055 455 V CA 1.670 63.895 62.300 -0.126 0.000 1.049 455 V CB -0.524 31.213 31.823 -0.145 0.000 0.662 455 V HN 0.389 nan 8.190 nan 0.000 0.455 456 I N 0.332 120.757 120.570 -0.242 0.000 2.163 456 I HA -0.279 3.893 4.170 0.004 0.000 0.243 456 I C 2.610 178.633 176.117 -0.157 0.000 1.085 456 I CA 1.858 62.963 61.300 -0.325 0.000 1.347 456 I CB -0.479 37.227 38.000 -0.489 0.000 1.044 456 I HN 0.301 nan 8.210 nan 0.000 0.408 457 K N 2.314 122.667 120.400 -0.079 0.000 2.173 457 K HA -0.198 4.125 4.320 0.004 0.000 0.207 457 K C 1.197 177.779 176.600 -0.030 0.000 1.046 457 K CA 1.675 57.951 56.287 -0.018 0.000 0.929 457 K CB -0.318 32.185 32.500 0.005 0.000 0.720 457 K HN 0.241 nan 8.250 nan 0.000 0.453 458 K N 0.363 120.729 120.400 -0.058 0.000 2.911 458 K HA 0.081 4.403 4.320 0.004 0.000 0.239 458 K C 0.132 176.693 176.600 -0.064 0.000 1.090 458 K CA 0.312 56.568 56.287 -0.052 0.000 1.225 458 K CB 0.404 32.870 32.500 -0.056 0.000 1.087 458 K HN 0.190 nan 8.250 nan 0.000 0.464 459 T N -0.804 113.714 114.554 -0.060 0.000 3.464 459 T HA -0.007 4.345 4.350 0.004 0.000 0.222 459 T C -0.227 174.465 174.700 -0.015 0.000 0.982 459 T CA -0.245 61.822 62.100 -0.054 0.000 1.132 459 T CB 0.500 69.311 68.868 -0.095 0.000 1.226 459 T HN 0.152 nan 8.240 nan 0.000 0.346 460 E N 2.149 122.351 120.200 0.003 0.000 2.216 460 E HA 0.444 4.796 4.350 0.004 0.000 0.279 460 E C -0.226 176.392 176.600 0.030 0.000 0.997 460 E CA 0.092 56.505 56.400 0.022 0.000 0.817 460 E CB 1.435 31.161 29.700 0.043 0.000 1.096 460 E HN 0.609 nan 8.360 nan 0.000 0.393 461 T N 0.603 115.173 114.554 0.028 0.000 3.442 461 T HA 0.071 4.423 4.350 0.004 0.000 0.135 461 T C 0.549 175.274 174.700 0.042 0.000 0.806 461 T CA -0.421 61.702 62.100 0.038 0.000 0.810 461 T CB -0.419 68.463 68.868 0.023 0.000 1.131 461 T HN 0.369 nan 8.240 nan 0.000 0.264 462 D N 1.161 121.577 120.400 0.027 0.000 2.144 462 D HA 0.212 4.854 4.640 0.004 0.000 0.231 462 D C 0.421 176.740 176.300 0.031 0.000 1.397 462 D CA 1.331 55.347 54.000 0.026 0.000 0.898 462 D CB -0.072 40.737 40.800 0.015 0.000 1.338 462 D HN 0.679 nan 8.370 nan 0.000 0.530 463 M N -0.562 119.054 119.600 0.027 0.000 4.047 463 M HA -0.213 4.269 4.480 0.004 0.000 0.157 463 M C 0.807 177.133 176.300 0.042 0.000 1.532 463 M CA 0.517 55.835 55.300 0.029 0.000 1.097 463 M CB -0.937 31.677 32.600 0.023 0.000 1.346 463 M HN 0.308 nan 8.290 nan 0.000 0.190 464 S N 2.949 118.669 115.700 0.034 0.000 2.603 464 S HA 0.265 4.738 4.470 0.004 0.000 0.229 464 S C 0.415 175.043 174.600 0.048 0.000 0.972 464 S CA 0.291 58.512 58.200 0.036 0.000 0.935 464 S CB -0.041 63.174 63.200 0.025 0.000 0.769 464 S HN 0.748 nan 8.310 nan 0.000 0.536 465 L N 1.442 122.700 121.223 0.059 0.000 2.343 465 L HA 0.477 4.819 4.340 0.004 0.000 0.275 465 L C 0.647 177.616 176.870 0.164 0.000 1.056 465 L CA 0.151 55.038 54.840 0.078 0.000 0.804 465 L CB 0.475 42.565 42.059 0.052 0.000 1.203 465 L HN 0.504 nan 8.230 nan 0.000 0.440 466 H N 0.410 119.486 119.070 0.010 0.000 4.015 466 H HA -0.117 4.441 4.556 0.004 0.000 0.135 466 H C -2.086 173.251 175.328 0.014 0.000 0.700 466 H CA 0.514 56.569 56.048 0.011 0.000 1.234 466 H CB -1.073 28.692 29.762 0.005 0.000 0.687 466 H HN 0.613 nan 8.280 nan 0.000 0.580 467 P HA 0.021 nan 4.420 nan 0.000 0.273 467 P C 1.205 178.467 177.300 -0.064 0.000 1.258 467 P CA 0.639 63.711 63.100 -0.047 0.000 0.802 467 P CB 0.818 32.519 31.700 0.001 0.000 1.040 468 L N -2.342 118.854 121.223 -0.044 0.000 4.423 468 L HA -0.222 4.120 4.340 0.004 0.000 0.380 468 L C 1.497 178.354 176.870 -0.023 0.000 0.737 468 L CA 1.618 56.446 54.840 -0.021 0.000 2.597 468 L CB -1.862 40.194 42.059 -0.004 0.000 0.969 468 L HN 0.388 nan 8.230 nan 0.000 0.664 469 L N -0.245 120.917 121.223 -0.101 0.000 2.145 469 L HA -0.074 4.268 4.340 0.004 0.000 0.201 469 L C 2.226 179.004 176.870 -0.154 0.000 1.075 469 L CA 2.310 57.080 54.840 -0.116 0.000 0.773 469 L CB -0.594 41.298 42.059 -0.279 0.000 0.936 469 L HN 0.780 nan 8.230 nan 0.000 0.451 470 Q N -0.370 119.229 119.800 -0.336 0.000 2.226 470 Q HA -0.271 4.071 4.340 0.004 0.000 0.204 470 Q C 1.746 177.749 176.000 0.005 0.000 0.975 470 Q CA 1.699 57.385 55.803 -0.195 0.000 0.866 470 Q CB 0.218 28.861 28.738 -0.159 0.000 0.915 470 Q HN 0.394 nan 8.270 nan 0.000 0.440 471 E N 0.733 120.936 120.200 0.005 0.000 2.028 471 E HA -0.101 4.251 4.350 0.004 0.000 0.191 471 E C 1.773 178.411 176.600 0.063 0.000 0.988 471 E CA 1.266 57.684 56.400 0.030 0.000 0.799 471 E CB -0.186 29.519 29.700 0.009 0.000 0.755 471 E HN 0.465 nan 8.360 nan 0.000 0.447 472 I N -0.030 120.602 120.570 0.103 0.000 2.530 472 I HA -0.285 3.887 4.170 0.004 0.000 0.257 472 I C 1.292 177.401 176.117 -0.013 0.000 1.179 472 I CA 1.065 62.397 61.300 0.053 0.000 1.440 472 I CB -0.165 37.883 38.000 0.080 0.000 1.087 472 I HN 0.202 nan 8.210 nan 0.000 0.440 473 Y N -0.294 119.969 120.300 -0.062 0.000 2.472 473 Y HA 0.094 4.646 4.550 0.004 0.000 0.288 473 Y C 1.781 177.674 175.900 -0.011 0.000 1.154 473 Y CA -0.380 57.694 58.100 -0.043 0.000 1.238 473 Y CB -0.298 38.145 38.460 -0.029 0.000 1.287 473 Y HN -0.167 nan 8.280 nan 0.000 0.524 474 K N -0.363 120.143 120.400 0.176 0.000 6.935 474 K HA -0.312 4.010 4.320 0.004 0.000 0.336 474 K C 0.276 176.954 176.600 0.131 0.000 0.625 474 K CA 2.131 58.484 56.287 0.110 0.000 1.145 474 K CB -1.606 30.933 32.500 0.064 0.000 0.792 474 K HN 0.380 nan 8.250 nan 0.000 0.936 475 D N -0.537 119.935 120.400 0.120 0.000 2.116 475 D HA 0.173 4.815 4.640 0.004 0.000 0.347 475 D C 0.412 176.821 176.300 0.181 0.000 1.045 475 D CA 0.404 54.495 54.000 0.151 0.000 0.885 475 D CB 0.829 41.696 40.800 0.112 0.000 1.654 475 D HN 0.203 nan 8.370 nan 0.000 0.533 476 L N 0.000 121.296 121.223 0.121 0.000 2.949 476 L HA 0.000 4.342 4.340 0.004 0.000 0.249 476 L CA 0.000 54.917 54.840 0.128 0.000 0.813 476 L CB 0.000 42.115 42.059 0.093 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502