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 3adx_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KFKHITPLQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 203 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 203 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 204 L N 0.189 121.411 121.223 -0.003 0.000 2.540 204 L HA 0.742 5.081 4.340 -0.001 0.000 0.276 204 L C 0.699 177.568 176.870 -0.002 0.000 1.212 204 L CA 0.702 55.541 54.840 -0.002 0.000 0.893 204 L CB -1.029 41.030 42.059 0.001 0.000 1.138 204 L HN 1.621 nan 8.230 nan 0.000 0.491 205 N N 2.344 121.042 118.700 -0.003 0.000 2.478 205 N HA 0.778 5.517 4.740 -0.001 0.000 0.275 205 N C -0.411 175.099 175.510 -0.000 0.000 1.221 205 N CA -0.562 52.487 53.050 -0.002 0.000 0.979 205 N CB 0.033 38.518 38.487 -0.004 0.000 1.202 205 N HN 0.811 nan 8.380 nan 0.000 0.564 206 P HA -0.107 nan 4.420 nan 0.000 0.216 206 P C 1.141 178.442 177.300 0.001 0.000 1.153 206 P CA 1.871 64.972 63.100 0.001 0.000 0.848 206 P CB -0.076 31.625 31.700 0.001 0.000 0.787 207 E N 0.058 120.258 120.200 -0.000 0.000 2.028 207 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 207 E C 2.543 179.142 176.600 -0.001 0.000 0.988 207 E CA 2.030 58.429 56.400 -0.000 0.000 0.799 207 E CB -0.540 29.159 29.700 -0.002 0.000 0.755 207 E HN 0.508 nan 8.360 nan 0.000 0.447 208 S N 0.411 116.109 115.700 -0.004 0.000 2.447 208 S HA -0.035 4.434 4.470 -0.001 0.000 0.233 208 S C 2.115 176.716 174.600 0.001 0.000 1.006 208 S CA 0.777 58.974 58.200 -0.005 0.000 0.957 208 S CB -0.208 62.986 63.200 -0.010 0.000 0.773 208 S HN 0.265 nan 8.310 nan 0.000 0.507 209 A N 2.356 125.178 122.820 0.004 0.000 1.898 209 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 209 A C 2.021 179.613 177.584 0.013 0.000 1.181 209 A CA 1.570 53.612 52.037 0.008 0.000 0.620 209 A CB -0.782 18.222 19.000 0.007 0.000 0.819 209 A HN 0.482 nan 8.150 nan 0.000 0.442 210 D N -0.032 120.375 120.400 0.011 0.000 2.178 210 D HA -0.064 4.575 4.640 -0.001 0.000 0.202 210 D C 1.941 178.253 176.300 0.021 0.000 0.974 210 D CA 0.827 54.834 54.000 0.013 0.000 0.841 210 D CB -0.203 40.602 40.800 0.008 0.000 0.953 210 D HN 0.454 nan 8.370 nan 0.000 0.478 211 L N 0.457 121.690 121.223 0.018 0.000 2.093 211 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 211 L C 2.441 179.331 176.870 0.034 0.000 1.085 211 L CA 0.748 55.602 54.840 0.023 0.000 0.755 211 L CB -0.168 41.895 42.059 0.007 0.000 0.904 211 L HN -0.111 nan 8.230 nan 0.000 0.435 212 R N 0.258 120.775 120.500 0.029 0.000 2.115 212 R HA -0.009 4.331 4.340 -0.001 0.000 0.226 212 R C 2.286 178.622 176.300 0.059 0.000 1.100 212 R CA 1.286 57.409 56.100 0.037 0.000 0.980 212 R CB -0.916 29.399 30.300 0.027 0.000 0.875 212 R HN 0.320 nan 8.270 nan 0.000 0.445 213 A N 1.117 123.970 122.820 0.055 0.000 1.930 213 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 213 A C 2.153 179.800 177.584 0.104 0.000 1.175 213 A CA 0.990 53.068 52.037 0.069 0.000 0.627 213 A CB -0.450 18.576 19.000 0.043 0.000 0.815 213 A HN 0.206 nan 8.150 nan 0.000 0.443 214 L N -0.176 121.102 121.223 0.091 0.000 2.056 214 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 214 L C 2.643 179.617 176.870 0.174 0.000 1.078 214 L CA 2.142 57.058 54.840 0.127 0.000 0.749 214 L CB -0.864 41.248 42.059 0.088 0.000 0.901 214 L HN 0.331 nan 8.230 nan 0.000 0.433 215 A N -0.573 122.324 122.820 0.129 0.000 1.908 215 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 215 A C 2.430 180.116 177.584 0.170 0.000 1.181 215 A CA 2.082 54.196 52.037 0.127 0.000 0.627 215 A CB -0.610 18.435 19.000 0.076 0.000 0.818 215 A HN 0.476 nan 8.150 nan 0.000 0.445 216 K N -1.149 119.350 120.400 0.166 0.000 2.026 216 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 216 K C 2.015 178.736 176.600 0.201 0.000 1.048 216 K CA 1.809 58.211 56.287 0.191 0.000 0.929 216 K CB -0.360 32.227 32.500 0.145 0.000 0.713 216 K HN 0.694 nan 8.250 nan 0.000 0.439 217 H N 0.280 119.418 119.070 0.113 0.000 2.319 217 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 217 H C 1.700 177.113 175.328 0.142 0.000 1.092 217 H CA 2.256 58.361 56.048 0.096 0.000 1.302 217 H CB -0.232 29.567 29.762 0.062 0.000 1.373 217 H HN 0.153 nan 8.280 nan 0.000 0.497 218 L N -0.869 120.397 121.223 0.073 0.000 2.046 218 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 218 L C 2.341 179.395 176.870 0.306 0.000 1.077 218 L CA 1.405 56.331 54.840 0.144 0.000 0.747 218 L CB -0.654 41.567 42.059 0.271 0.000 0.896 218 L HN 0.349 nan 8.230 nan 0.000 0.432 219 Y N 1.231 121.590 120.300 0.099 0.000 2.181 219 Y HA -0.307 4.243 4.550 -0.000 0.000 0.288 219 Y C 2.251 178.234 175.900 0.138 0.000 1.146 219 Y CA 1.671 59.819 58.100 0.081 0.000 1.164 219 Y CB -0.589 37.887 38.460 0.027 0.000 0.982 219 Y HN 0.310 nan 8.280 nan 0.000 0.515 220 D N -0.880 119.518 120.400 -0.003 0.000 2.092 220 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 220 D C 2.099 178.369 176.300 -0.050 0.000 0.994 220 D CA 2.188 56.117 54.000 -0.119 0.000 0.828 220 D CB -0.137 40.620 40.800 -0.073 0.000 0.963 220 D HN 0.320 nan 8.370 nan 0.000 0.450 221 S N -1.281 114.403 115.700 -0.028 0.000 2.399 221 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 221 S C 1.677 176.410 174.600 0.221 0.000 1.022 221 S CA 0.791 59.009 58.200 0.030 0.000 0.983 221 S CB -0.604 62.547 63.200 -0.081 0.000 0.803 221 S HN 0.461 nan 8.310 nan 0.000 0.480 222 Y N 2.384 122.820 120.300 0.226 0.000 2.114 222 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 222 Y C 1.994 177.965 175.900 0.120 0.000 1.143 222 Y CA 1.362 59.566 58.100 0.175 0.000 1.135 222 Y CB -0.266 38.330 38.460 0.227 0.000 0.980 222 Y HN 0.093 nan 8.280 nan 0.000 0.499 223 I N 0.905 121.632 120.570 0.260 0.000 2.208 223 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 223 I C 2.048 178.145 176.117 -0.033 0.000 1.097 223 I CA 1.691 63.039 61.300 0.079 0.000 1.363 223 I CB -1.211 36.736 38.000 -0.087 0.000 1.051 223 I HN 0.326 nan 8.210 nan 0.000 0.413 224 K N 0.245 120.610 120.400 -0.057 0.000 2.217 224 K HA -0.022 4.298 4.320 -0.001 0.000 0.202 224 K C 2.057 178.557 176.600 -0.166 0.000 1.051 224 K CA 1.148 57.381 56.287 -0.091 0.000 0.952 224 K CB 0.017 32.473 32.500 -0.074 0.000 0.736 224 K HN 0.191 nan 8.250 nan 0.000 0.453 225 S N -0.005 115.519 115.700 -0.293 0.000 2.492 225 S HA 0.139 4.609 4.470 -0.001 0.000 0.218 225 S C -0.067 174.076 174.600 -0.761 0.000 1.016 225 S CA 0.144 58.006 58.200 -0.563 0.000 0.916 225 S CB 0.218 62.954 63.200 -0.774 0.000 0.791 225 S HN 0.055 nan 8.310 nan 0.000 0.513 226 F N 1.719 121.501 119.950 -0.280 0.000 2.366 226 F HA 0.427 4.954 4.527 -0.001 0.000 0.366 226 F C -2.063 173.612 175.800 -0.209 0.000 1.096 226 F CA -2.600 55.208 58.000 -0.321 0.000 1.060 226 F CB 0.971 39.613 39.000 -0.597 0.000 1.282 226 F HN -0.094 nan 8.300 nan 0.000 0.450 227 P HA -0.168 nan 4.420 nan 0.000 0.216 227 P C 0.111 177.432 177.300 0.035 0.000 1.150 227 P CA 1.049 64.156 63.100 0.011 0.000 0.843 227 P CB 0.385 32.089 31.700 0.008 0.000 0.787 228 L N 0.455 121.702 121.223 0.042 0.000 2.313 228 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 228 L C 0.197 177.094 176.870 0.044 0.000 1.028 228 L CA -0.625 54.245 54.840 0.049 0.000 0.871 228 L CB 0.018 42.107 42.059 0.051 0.000 1.242 228 L HN -0.115 nan 8.230 nan 0.000 0.434 229 T N -0.028 114.575 114.554 0.081 0.000 2.816 229 T HA 0.206 4.556 4.350 -0.001 0.000 0.282 229 T C 1.080 175.863 174.700 0.139 0.000 0.993 229 T CA -0.239 61.945 62.100 0.140 0.000 0.994 229 T CB 1.000 70.007 68.868 0.231 0.000 1.025 229 T HN 0.638 nan 8.240 nan 0.000 0.529 230 K N 0.395 120.901 120.400 0.177 0.000 2.097 230 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 230 K C 2.431 179.101 176.600 0.118 0.000 1.049 230 K CA 1.167 57.536 56.287 0.136 0.000 0.933 230 K CB -0.850 31.732 32.500 0.137 0.000 0.717 230 K HN 0.724 nan 8.250 nan 0.000 0.442 231 A N 1.562 124.461 122.820 0.133 0.000 1.908 231 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 231 A C 2.059 179.698 177.584 0.091 0.000 1.181 231 A CA 2.013 54.114 52.037 0.107 0.000 0.627 231 A CB -0.502 18.574 19.000 0.126 0.000 0.818 231 A HN 0.408 nan 8.150 nan 0.000 0.445 232 K N -0.574 119.885 120.400 0.098 0.000 2.062 232 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 232 K C 2.184 178.832 176.600 0.081 0.000 1.051 232 K CA 1.095 57.431 56.287 0.082 0.000 0.941 232 K CB -0.346 32.203 32.500 0.082 0.000 0.719 232 K HN 0.341 nan 8.250 nan 0.000 0.440 233 A N 1.720 124.594 122.820 0.091 0.000 1.883 233 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 233 A C 2.077 179.713 177.584 0.086 0.000 1.186 233 A CA 1.441 53.536 52.037 0.098 0.000 0.624 233 A CB -0.518 18.546 19.000 0.107 0.000 0.822 233 A HN 0.222 nan 8.150 nan 0.000 0.444 234 R N -0.444 120.103 120.500 0.077 0.000 2.081 234 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 234 R C 2.426 178.751 176.300 0.043 0.000 1.131 234 R CA 1.456 57.591 56.100 0.059 0.000 0.960 234 R CB -1.342 28.990 30.300 0.053 0.000 0.856 234 R HN 0.548 nan 8.270 nan 0.000 0.436 235 A N 0.970 123.818 122.820 0.046 0.000 1.933 235 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 235 A C 2.318 179.919 177.584 0.029 0.000 1.175 235 A CA 1.192 53.250 52.037 0.035 0.000 0.628 235 A CB -0.444 18.580 19.000 0.041 0.000 0.814 235 A HN 0.204 nan 8.150 nan 0.000 0.444 236 I N -0.618 119.976 120.570 0.040 0.000 2.233 236 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 236 I C 2.264 178.381 176.117 0.000 0.000 1.093 236 I CA 0.992 62.312 61.300 0.034 0.000 1.380 236 I CB -0.298 37.741 38.000 0.065 0.000 1.067 236 I HN 0.258 nan 8.210 nan 0.000 0.413 237 L N 0.311 121.538 121.223 0.006 0.000 2.201 237 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 237 L C 2.688 179.522 176.870 -0.060 0.000 1.105 237 L CA 1.758 56.572 54.840 -0.045 0.000 0.775 237 L CB -0.825 41.243 42.059 0.015 0.000 0.913 237 L HN 0.467 nan 8.230 nan 0.000 0.440 238 T N -3.513 111.025 114.554 -0.025 0.000 2.925 238 T HA 0.339 4.689 4.350 -0.001 0.000 0.245 238 T C 0.875 175.556 174.700 -0.030 0.000 1.025 238 T CA 0.471 62.555 62.100 -0.026 0.000 1.149 238 T CB 0.311 69.174 68.868 -0.008 0.000 0.866 238 T HN 0.294 nan 8.240 nan 0.000 0.437 239 G N 0.262 109.050 108.800 -0.019 0.000 2.443 239 G HA2 0.511 4.470 3.960 -0.001 0.000 0.303 239 G HA3 0.511 4.470 3.960 -0.001 0.000 0.303 239 G C -1.875 173.021 174.900 -0.006 0.000 1.613 239 G CA -0.817 44.273 45.100 -0.018 0.000 0.879 239 G HN 0.345 nan 8.290 nan 0.000 0.632 240 K N 0.058 120.454 120.400 -0.005 0.000 3.342 240 K HA 0.355 4.675 4.320 -0.001 0.000 0.345 240 K C -0.072 176.530 176.600 0.003 0.000 1.095 240 K CA -0.407 55.881 56.287 0.002 0.000 0.829 240 K CB 0.887 33.393 32.500 0.009 0.000 1.471 240 K HN 0.487 nan 8.250 nan 0.000 0.428 241 T N 0.100 114.658 114.554 0.007 0.000 3.026 241 T HA 0.024 4.374 4.350 -0.001 0.000 0.245 241 T C 0.598 175.306 174.700 0.014 0.000 1.004 241 T CA 1.094 63.199 62.100 0.008 0.000 1.069 241 T CB 0.245 69.118 68.868 0.007 0.000 1.005 241 T HN 0.650 nan 8.240 nan 0.000 0.472 242 T N 1.712 116.276 114.554 0.016 0.000 2.779 242 T HA -0.121 4.228 4.350 -0.001 0.000 0.348 242 T C 0.929 175.644 174.700 0.025 0.000 1.090 242 T CA 0.396 62.508 62.100 0.020 0.000 1.111 242 T CB 0.185 69.065 68.868 0.021 0.000 1.026 242 T HN 0.255 nan 8.240 nan 0.000 0.547 243 D N 1.171 121.588 120.400 0.028 0.000 2.434 243 D HA -0.088 4.552 4.640 -0.001 0.000 0.228 243 D C 1.665 177.992 176.300 0.045 0.000 0.995 243 D CA 1.069 55.091 54.000 0.036 0.000 0.976 243 D CB -0.072 40.748 40.800 0.034 0.000 0.867 243 D HN 0.556 nan 8.370 nan 0.000 0.519 244 K N -0.676 119.748 120.400 0.040 0.000 2.362 244 K HA 0.013 4.332 4.320 -0.001 0.000 0.200 244 K C 0.461 177.088 176.600 0.044 0.000 1.046 244 K CA 0.232 56.546 56.287 0.044 0.000 0.952 244 K CB 0.146 32.666 32.500 0.035 0.000 0.753 244 K HN 0.004 nan 8.250 nan 0.000 0.466 245 S N 2.778 118.501 115.700 0.039 0.000 2.488 245 S HA 0.107 4.577 4.470 -0.001 0.000 0.278 245 S C -2.036 172.605 174.600 0.069 0.000 1.259 245 S CA -1.092 57.128 58.200 0.034 0.000 1.061 245 S CB 0.679 63.894 63.200 0.026 0.000 0.910 245 S HN 0.139 nan 8.310 nan 0.000 0.491 246 P HA 0.312 nan 4.420 nan 0.000 0.279 246 P C -0.714 176.689 177.300 0.171 0.000 1.252 246 P CA -0.684 62.505 63.100 0.147 0.000 0.811 246 P CB 0.587 32.394 31.700 0.177 0.000 1.035 247 F N 2.024 122.030 119.950 0.093 0.000 2.412 247 F HA 0.291 4.818 4.527 -0.001 0.000 0.348 247 F C -0.530 175.365 175.800 0.158 0.000 1.102 247 F CA -0.324 57.724 58.000 0.081 0.000 1.196 247 F CB 0.767 39.780 39.000 0.022 0.000 1.144 247 F HN -0.014 nan 8.300 nan 0.000 0.541 248 V N 7.970 127.531 119.914 -0.589 0.000 2.370 248 V HA 0.294 4.413 4.120 -0.001 0.000 0.279 248 V C 0.127 176.054 176.094 -0.279 0.000 1.029 248 V CA -0.651 61.538 62.300 -0.186 0.000 0.870 248 V CB 1.145 32.965 31.823 -0.005 0.000 0.984 248 V HN 0.561 nan 8.190 nan 0.000 0.451 249 I N 6.485 127.050 120.570 -0.009 0.000 2.307 249 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 249 I C 0.195 176.211 176.117 -0.168 0.000 1.021 249 I CA -0.260 60.974 61.300 -0.111 0.000 1.224 249 I CB 0.661 38.692 38.000 0.052 0.000 1.376 249 I HN 0.859 nan 8.210 nan 0.000 0.470 250 Y N 3.316 123.399 120.300 -0.361 0.000 2.610 250 Y HA 0.437 4.987 4.550 -0.001 0.000 0.254 250 Y C -0.477 175.103 175.900 -0.533 0.000 1.110 250 Y CA -0.863 57.046 58.100 -0.318 0.000 1.238 250 Y CB 0.149 38.539 38.460 -0.117 0.000 1.322 250 Y HN 0.528 nan 8.280 nan 0.000 0.547 251 D N -1.814 117.787 120.400 -1.331 0.000 2.738 251 D HA 0.130 4.770 4.640 -0.001 0.000 0.308 251 D C 0.325 176.186 176.300 -0.733 0.000 1.311 251 D CA -0.646 52.810 54.000 -0.907 0.000 0.799 251 D CB 0.408 40.913 40.800 -0.491 0.000 1.332 251 D HN -0.084 nan 8.370 nan 0.000 0.441 252 M N 0.657 120.123 119.600 -0.223 0.000 2.080 252 M HA -0.003 4.476 4.480 -0.001 0.000 0.260 252 M C 1.544 177.776 176.300 -0.113 0.000 1.068 252 M CA 1.916 57.181 55.300 -0.059 0.000 1.109 252 M CB -1.092 31.532 32.600 0.040 0.000 1.342 252 M HN 0.531 nan 8.290 nan 0.000 0.405 253 N N -0.895 117.719 118.700 -0.144 0.000 2.142 253 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 253 N C 1.626 177.067 175.510 -0.114 0.000 1.023 253 N CA 1.549 54.538 53.050 -0.102 0.000 0.852 253 N CB -0.108 38.334 38.487 -0.074 0.000 0.998 253 N HN 0.438 nan 8.380 nan 0.000 0.424 254 S N 1.619 117.163 115.700 -0.260 0.000 2.399 254 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 254 S C 1.972 176.583 174.600 0.018 0.000 1.022 254 S CA 0.479 58.592 58.200 -0.145 0.000 0.983 254 S CB -0.498 62.350 63.200 -0.587 0.000 0.803 254 S HN 0.245 nan 8.310 nan 0.000 0.480 255 L N 0.426 121.570 121.223 -0.132 0.000 2.017 255 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 255 L C 2.362 179.258 176.870 0.043 0.000 1.073 255 L CA 2.085 56.930 54.840 0.008 0.000 0.745 255 L CB -1.107 40.963 42.059 0.019 0.000 0.894 255 L HN 0.304 nan 8.230 nan 0.000 0.432 256 M N -0.506 119.094 119.600 0.000 0.000 2.080 256 M HA -0.244 4.236 4.480 -0.001 0.000 0.260 256 M C 2.276 178.542 176.300 -0.056 0.000 1.068 256 M CA 2.087 57.381 55.300 -0.011 0.000 1.109 256 M CB -0.523 32.067 32.600 -0.018 0.000 1.342 256 M HN 0.190 nan 8.290 nan 0.000 0.405 257 M N -1.290 118.271 119.600 -0.064 0.000 2.229 257 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 257 M C 2.127 178.181 176.300 -0.411 0.000 1.063 257 M CA 1.474 56.672 55.300 -0.170 0.000 1.114 257 M CB -1.010 31.544 32.600 -0.076 0.000 1.387 257 M HN 0.484 nan 8.290 nan 0.000 0.420 258 G N 0.543 109.162 108.800 -0.302 0.000 2.446 258 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 258 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 258 G C 1.281 175.822 174.900 -0.599 0.000 1.168 258 G CA 0.671 45.486 45.100 -0.476 0.000 0.771 258 G HN 0.505 nan 8.290 nan 0.000 0.551 259 E N 0.144 120.153 120.200 -0.317 0.000 2.209 259 E HA -0.151 4.199 4.350 -0.001 0.000 0.196 259 E C 1.949 178.383 176.600 -0.277 0.000 0.993 259 E CA 0.984 57.243 56.400 -0.236 0.000 0.819 259 E CB -0.039 29.674 29.700 0.021 0.000 0.745 259 E HN 0.428 nan 8.360 nan 0.000 0.477 260 D N 0.490 120.720 120.400 -0.285 0.000 2.162 260 D HA -0.094 4.546 4.640 -0.001 0.000 0.205 260 D C 1.717 177.834 176.300 -0.304 0.000 0.964 260 D CA 0.769 54.624 54.000 -0.242 0.000 0.847 260 D CB 0.397 41.079 40.800 -0.196 0.000 0.988 260 D HN -0.043 nan 8.370 nan 0.000 0.480 261 K N 0.643 120.768 120.400 -0.458 0.000 2.005 261 K HA 0.077 4.397 4.320 -0.001 0.000 0.206 261 K C 1.280 177.643 176.600 -0.396 0.000 1.044 261 K CA 0.137 56.149 56.287 -0.458 0.000 0.942 261 K CB -0.421 31.634 32.500 -0.740 0.000 0.727 261 K HN 0.232 nan 8.250 nan 0.000 0.439 262 I N 2.730 122.973 120.570 -0.545 0.000 2.710 262 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 262 I C 1.110 177.006 176.117 -0.368 0.000 1.181 262 I CA 0.021 61.038 61.300 -0.472 0.000 1.430 262 I CB 0.271 37.811 38.000 -0.767 0.000 1.367 262 I HN 0.088 nan 8.210 nan 0.000 0.577 263 K N 7.167 127.499 120.400 -0.112 0.000 2.989 263 K HA 0.080 4.399 4.320 -0.001 0.000 0.264 263 K C 0.389 177.087 176.600 0.164 0.000 1.228 263 K CA -0.023 56.267 56.287 0.006 0.000 1.186 263 K CB -0.427 32.097 32.500 0.039 0.000 1.409 263 K HN 0.556 nan 8.250 nan 0.000 0.271 264 F N 1.128 121.075 119.950 -0.005 0.000 2.697 264 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 264 F C 1.775 177.553 175.800 -0.036 0.000 1.308 264 F CA -0.703 57.293 58.000 -0.006 0.000 1.447 264 F CB -0.012 38.975 39.000 -0.021 0.000 1.082 264 F HN 0.359 nan 8.300 nan 0.000 0.517 265 K N 0.676 121.168 120.400 0.153 0.000 2.159 265 K HA -0.287 4.032 4.320 -0.001 0.000 0.217 265 K C 0.359 176.976 176.600 0.029 0.000 1.048 265 K CA 1.866 58.196 56.287 0.072 0.000 0.941 265 K CB -0.385 32.164 32.500 0.081 0.000 0.738 265 K HN 0.254 nan 8.250 nan 0.000 0.469 266 H N -1.550 117.467 119.070 -0.088 0.000 2.941 266 H HA 0.297 4.853 4.556 -0.001 0.000 0.291 266 H C -0.966 174.001 175.328 -0.601 0.000 1.361 266 H CA -0.343 55.525 56.048 -0.299 0.000 1.606 266 H CB -0.241 29.315 29.762 -0.344 0.000 1.848 266 H HN 0.167 nan 8.280 nan 0.000 0.601 267 I N 3.318 123.751 120.570 -0.228 0.000 3.013 267 I HA 0.069 4.239 4.170 -0.001 0.000 0.321 267 I C -0.676 175.301 176.117 -0.233 0.000 1.497 267 I CA -0.055 61.071 61.300 -0.290 0.000 0.862 267 I CB 0.984 38.805 38.000 -0.298 0.000 1.654 267 I HN 0.390 nan 8.210 nan 0.000 0.609 268 T N -2.620 111.816 114.554 -0.196 0.000 3.578 268 T HA 0.408 4.757 4.350 -0.001 0.000 0.343 268 T C -2.613 171.975 174.700 -0.186 0.000 1.126 268 T CA -1.083 60.929 62.100 -0.147 0.000 1.092 268 T CB 2.367 71.166 68.868 -0.115 0.000 1.160 268 T HN -0.247 nan 8.240 nan 0.000 0.469 269 P HA 0.140 nan 4.420 nan 0.000 0.212 269 P C 0.975 178.235 177.300 -0.067 0.000 1.180 269 P CA -0.075 63.028 63.100 0.006 0.000 0.770 269 P CB 0.309 32.040 31.700 0.051 0.000 0.568 270 L N -3.165 118.043 121.223 -0.025 0.000 2.817 270 L HA 0.211 4.551 4.340 -0.001 0.000 0.248 270 L C -0.038 176.814 176.870 -0.030 0.000 1.133 270 L CA 0.198 55.018 54.840 -0.034 0.000 0.935 270 L CB 0.313 42.369 42.059 -0.006 0.000 1.266 270 L HN 0.063 nan 8.230 nan 0.000 0.535 271 Q N -0.370 119.417 119.800 -0.022 0.000 2.456 271 Q HA 0.267 4.607 4.340 -0.001 0.000 0.283 271 Q C -0.367 175.623 176.000 -0.016 0.000 1.084 271 Q CA -0.195 55.597 55.803 -0.017 0.000 0.801 271 Q CB 2.051 30.784 28.738 -0.008 0.000 1.434 271 Q HN 0.328 nan 8.270 nan 0.000 0.419 272 E N -0.465 119.728 120.200 -0.013 0.000 2.441 272 E HA -0.043 4.306 4.350 -0.001 0.000 0.207 272 E C 0.750 177.347 176.600 -0.005 0.000 0.803 272 E CA 0.020 56.417 56.400 -0.006 0.000 1.240 272 E CB -0.027 29.672 29.700 -0.002 0.000 1.233 272 E HN 0.391 nan 8.360 nan 0.000 0.590 273 Q N 2.243 122.038 119.800 -0.008 0.000 2.518 273 Q HA 0.042 4.382 4.340 -0.001 0.000 0.217 273 Q C 0.429 176.421 176.000 -0.014 0.000 0.974 273 Q CA 0.586 56.384 55.803 -0.009 0.000 0.971 273 Q CB -0.412 28.321 28.738 -0.009 0.000 0.988 273 Q HN 0.119 nan 8.270 nan 0.000 0.536 274 S N 1.117 116.806 115.700 -0.017 0.000 3.944 274 S HA 0.063 4.533 4.470 -0.001 0.000 0.215 274 S C 0.638 175.214 174.600 -0.039 0.000 1.220 274 S CA 0.051 58.235 58.200 -0.027 0.000 0.950 274 S CB -0.419 62.764 63.200 -0.030 0.000 1.615 274 S HN 0.471 nan 8.310 nan 0.000 0.466 275 K N 1.306 121.687 120.400 -0.031 0.000 2.668 275 K HA -0.301 4.018 4.320 -0.001 0.000 0.200 275 K C 0.534 177.108 176.600 -0.044 0.000 0.763 275 K CA 2.506 58.774 56.287 -0.032 0.000 1.047 275 K CB -0.722 31.758 32.500 -0.034 0.000 1.288 275 K HN 0.904 nan 8.250 nan 0.000 0.608 276 E N 0.915 121.068 120.200 -0.078 0.000 2.249 276 E HA 0.226 4.575 4.350 -0.001 0.000 0.280 276 E C 0.943 177.469 176.600 -0.122 0.000 1.016 276 E CA 0.045 56.377 56.400 -0.113 0.000 0.830 276 E CB 1.660 31.247 29.700 -0.188 0.000 1.081 276 E HN 0.192 nan 8.360 nan 0.000 0.395 277 V N 0.537 120.400 119.914 -0.085 0.000 2.809 277 V HA -0.106 4.014 4.120 -0.001 0.000 0.256 277 V C 2.107 178.120 176.094 -0.136 0.000 1.080 277 V CA 1.412 63.685 62.300 -0.044 0.000 1.102 277 V CB -0.706 31.158 31.823 0.069 0.000 0.705 277 V HN 0.786 nan 8.190 nan 0.000 0.475 278 A N 1.179 123.827 122.820 -0.285 0.000 1.917 278 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 278 A C 2.211 179.448 177.584 -0.579 0.000 1.182 278 A CA 2.525 54.246 52.037 -0.526 0.000 0.633 278 A CB -0.673 17.785 19.000 -0.904 0.000 0.819 278 A HN 0.602 nan 8.150 nan 0.000 0.448 279 I N -2.089 118.189 120.570 -0.488 0.000 2.716 279 I HA -0.105 4.064 4.170 -0.001 0.000 0.259 279 I C 2.668 178.796 176.117 0.019 0.000 1.172 279 I CA 0.842 62.002 61.300 -0.233 0.000 1.478 279 I CB -0.246 37.630 38.000 -0.207 0.000 1.104 279 I HN 0.294 nan 8.210 nan 0.000 0.439 280 R N 1.059 121.544 120.500 -0.027 0.000 2.090 280 R HA -0.051 4.289 4.340 -0.001 0.000 0.228 280 R C 2.253 178.572 176.300 0.031 0.000 1.110 280 R CA 1.245 57.355 56.100 0.016 0.000 0.973 280 R CB -0.026 30.279 30.300 0.007 0.000 0.869 280 R HN 0.273 nan 8.270 nan 0.000 0.440 281 I N -0.320 120.267 120.570 0.029 0.000 2.252 281 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 281 I C 1.962 178.127 176.117 0.080 0.000 1.102 281 I CA 0.934 62.258 61.300 0.040 0.000 1.385 281 I CB -0.300 37.723 38.000 0.039 0.000 1.064 281 I HN 0.150 nan 8.210 nan 0.000 0.414 282 F N 2.037 121.973 119.950 -0.025 0.000 2.069 282 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 282 F C 2.713 178.531 175.800 0.031 0.000 1.113 282 F CA 1.777 59.787 58.000 0.016 0.000 1.214 282 F CB -0.274 38.780 39.000 0.090 0.000 0.978 282 F HN 0.036 nan 8.300 nan 0.000 0.474 283 Q N 0.342 120.245 119.800 0.171 0.000 2.084 283 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 283 Q C 2.561 178.575 176.000 0.024 0.000 0.978 283 Q CA 1.484 57.336 55.803 0.081 0.000 0.844 283 Q CB -1.407 27.416 28.738 0.142 0.000 0.898 283 Q HN 0.596 nan 8.270 nan 0.000 0.426 284 G N 0.279 109.083 108.800 0.007 0.000 2.402 284 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 284 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 284 G C 1.737 176.660 174.900 0.038 0.000 1.162 284 G CA 0.913 46.016 45.100 0.004 0.000 0.777 284 G HN 0.463 nan 8.290 nan 0.000 0.539 285 C N -0.214 119.063 119.300 -0.039 0.000 2.440 285 C HA 0.031 4.491 4.460 -0.001 0.000 0.278 285 C C 2.749 177.676 174.990 -0.106 0.000 1.295 285 C CA 1.481 60.462 59.018 -0.062 0.000 1.738 285 C CB -0.806 26.891 27.740 -0.072 0.000 1.987 285 C HN 0.589 nan 8.230 nan 0.000 0.492 286 Q N -0.852 118.838 119.800 -0.184 0.000 2.050 286 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 286 Q C 2.038 177.985 176.000 -0.087 0.000 0.980 286 Q CA 2.183 57.874 55.803 -0.187 0.000 0.840 286 Q CB -0.445 28.123 28.738 -0.283 0.000 0.898 286 Q HN 0.767 nan 8.270 nan 0.000 0.424 287 F N 1.091 120.966 119.950 -0.125 0.000 2.095 287 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 287 F C 2.264 177.984 175.800 -0.134 0.000 1.104 287 F CA 1.800 59.734 58.000 -0.109 0.000 1.232 287 F CB -0.222 38.742 39.000 -0.059 0.000 0.987 287 F HN 0.002 nan 8.300 nan 0.000 0.475 288 R N 0.902 121.232 120.500 -0.283 0.000 2.081 288 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 288 R C 2.174 178.256 176.300 -0.364 0.000 1.131 288 R CA 2.038 57.918 56.100 -0.366 0.000 0.960 288 R CB -1.225 29.017 30.300 -0.096 0.000 0.856 288 R HN 0.341 nan 8.270 nan 0.000 0.436 289 S N -0.359 115.174 115.700 -0.278 0.000 2.370 289 S HA -0.109 4.361 4.470 -0.001 0.000 0.226 289 S C 1.951 176.342 174.600 -0.348 0.000 1.033 289 S CA 1.393 59.426 58.200 -0.278 0.000 1.011 289 S CB -0.350 62.737 63.200 -0.189 0.000 0.852 289 S HN 0.169 nan 8.310 nan 0.000 0.457 290 V N 1.770 121.440 119.914 -0.407 0.000 2.287 290 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 290 V C 2.482 178.321 176.094 -0.426 0.000 1.053 290 V CA 2.080 64.101 62.300 -0.466 0.000 1.027 290 V CB -0.632 30.803 31.823 -0.645 0.000 0.646 290 V HN 0.545 nan 8.190 nan 0.000 0.447 291 E N 0.166 120.050 120.200 -0.526 0.000 2.077 291 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 291 E C 2.215 178.644 176.600 -0.284 0.000 0.989 291 E CA 1.391 57.530 56.400 -0.436 0.000 0.800 291 E CB -0.225 29.134 29.700 -0.568 0.000 0.746 291 E HN 0.577 nan 8.360 nan 0.000 0.452 292 A N 0.427 123.082 122.820 -0.275 0.000 1.898 292 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 292 A C 2.402 179.875 177.584 -0.185 0.000 1.181 292 A CA 1.299 53.221 52.037 -0.192 0.000 0.620 292 A CB -0.637 18.228 19.000 -0.225 0.000 0.819 292 A HN 0.228 nan 8.150 nan 0.000 0.442 293 V N 0.158 119.920 119.914 -0.254 0.000 2.332 293 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 293 V C 2.679 178.670 176.094 -0.172 0.000 1.055 293 V CA 2.407 64.566 62.300 -0.236 0.000 1.038 293 V CB -0.934 30.730 31.823 -0.265 0.000 0.651 293 V HN 0.671 nan 8.190 nan 0.000 0.450 294 Q N -0.435 119.258 119.800 -0.179 0.000 2.061 294 Q HA -0.270 4.070 4.340 -0.001 0.000 0.204 294 Q C 2.277 178.191 176.000 -0.143 0.000 0.984 294 Q CA 2.033 57.747 55.803 -0.149 0.000 0.846 294 Q CB -0.222 28.422 28.738 -0.156 0.000 0.902 294 Q HN 0.697 nan 8.270 nan 0.000 0.421 295 E N 0.584 120.696 120.200 -0.146 0.000 2.051 295 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 295 E C 1.954 178.431 176.600 -0.205 0.000 0.991 295 E CA 0.979 57.257 56.400 -0.205 0.000 0.799 295 E CB -0.073 29.552 29.700 -0.126 0.000 0.748 295 E HN 0.323 nan 8.360 nan 0.000 0.449 296 I N 0.834 121.398 120.570 -0.009 0.000 2.286 296 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 296 I C 2.291 178.391 176.117 -0.028 0.000 1.115 296 I CA 1.072 62.420 61.300 0.080 0.000 1.392 296 I CB -0.322 37.699 38.000 0.035 0.000 1.065 296 I HN 0.124 nan 8.210 nan 0.000 0.418 297 T N -0.180 114.321 114.554 -0.088 0.000 2.746 297 T HA -0.244 4.105 4.350 -0.001 0.000 0.267 297 T C 1.810 176.443 174.700 -0.112 0.000 1.039 297 T CA 1.620 63.660 62.100 -0.100 0.000 1.142 297 T CB -0.223 68.599 68.868 -0.077 0.000 0.866 297 T HN 0.446 nan 8.240 nan 0.000 0.444 298 E N -0.310 119.816 120.200 -0.123 0.000 2.072 298 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 298 E C 1.997 178.516 176.600 -0.136 0.000 0.985 298 E CA 0.814 57.136 56.400 -0.131 0.000 0.801 298 E CB -0.211 29.392 29.700 -0.162 0.000 0.750 298 E HN 0.594 nan 8.360 nan 0.000 0.452 299 Y N 0.880 121.002 120.300 -0.296 0.000 2.145 299 Y HA -0.188 4.362 4.550 -0.001 0.000 0.286 299 Y C 2.071 177.861 175.900 -0.183 0.000 1.145 299 Y CA 1.654 59.605 58.100 -0.248 0.000 1.148 299 Y CB -0.742 37.596 38.460 -0.203 0.000 0.981 299 Y HN 0.135 nan 8.280 nan 0.000 0.507 300 A N 0.543 123.186 122.820 -0.295 0.000 1.917 300 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 300 A C 2.175 179.421 177.584 -0.564 0.000 1.182 300 A CA 2.367 54.027 52.037 -0.627 0.000 0.633 300 A CB -0.703 17.792 19.000 -0.841 0.000 0.819 300 A HN 0.562 nan 8.150 nan 0.000 0.448 301 K N 0.392 120.638 120.400 -0.256 0.000 2.280 301 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 301 K C 2.103 178.685 176.600 -0.030 0.000 1.047 301 K CA 1.387 57.668 56.287 -0.010 0.000 0.942 301 K CB -0.163 32.348 32.500 0.018 0.000 0.739 301 K HN 0.677 nan 8.250 nan 0.000 0.457 302 S N 0.527 116.136 115.700 -0.152 0.000 2.527 302 S HA 0.046 4.516 4.470 -0.001 0.000 0.222 302 S C 0.769 175.364 174.600 -0.008 0.000 0.985 302 S CA -0.186 57.966 58.200 -0.079 0.000 0.921 302 S CB -0.311 62.776 63.200 -0.188 0.000 0.772 302 S HN 0.109 nan 8.310 nan 0.000 0.529 303 I N 3.411 123.885 120.570 -0.159 0.000 2.505 303 I HA 0.205 4.375 4.170 -0.001 0.000 0.287 303 I C -2.427 173.729 176.117 0.065 0.000 1.104 303 I CA -2.170 59.091 61.300 -0.065 0.000 1.387 303 I CB 0.246 38.166 38.000 -0.134 0.000 1.404 303 I HN -0.003 nan 8.210 nan 0.000 0.528 304 P HA -0.053 nan 4.420 nan 0.000 0.256 304 P C 0.900 178.231 177.300 0.052 0.000 1.173 304 P CA 0.974 64.084 63.100 0.017 0.000 0.768 304 P CB 0.426 32.104 31.700 -0.037 0.000 0.758 305 G N 3.002 111.832 108.800 0.049 0.000 2.258 305 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.233 305 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.233 305 G C 0.879 175.814 174.900 0.059 0.000 1.006 305 G CA 0.186 45.311 45.100 0.042 0.000 0.620 305 G HN 0.492 nan 8.290 nan 0.000 0.511 306 F N 2.337 122.274 119.950 -0.022 0.000 2.095 306 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 306 F C 2.695 178.483 175.800 -0.020 0.000 1.104 306 F CA 3.227 61.215 58.000 -0.021 0.000 1.232 306 F CB -0.226 38.754 39.000 -0.032 0.000 0.987 306 F HN 0.503 nan 8.300 nan 0.000 0.475 307 V N -1.565 118.383 119.914 0.057 0.000 3.305 307 V HA -0.091 4.029 4.120 -0.001 0.000 0.269 307 V C 1.360 177.396 176.094 -0.097 0.000 1.157 307 V CA 1.661 63.938 62.300 -0.039 0.000 1.157 307 V CB -1.035 30.827 31.823 0.066 0.000 0.772 307 V HN 0.392 nan 8.190 nan 0.000 0.498 308 N N 0.655 119.302 118.700 -0.089 0.000 2.353 308 N HA 0.263 5.003 4.740 -0.001 0.000 0.185 308 N C 0.570 176.016 175.510 -0.108 0.000 1.098 308 N CA 0.190 53.195 53.050 -0.076 0.000 0.872 308 N CB 0.369 38.830 38.487 -0.043 0.000 0.970 308 N HN 0.474 nan 8.380 nan 0.000 0.467 309 L N 0.891 122.004 121.223 -0.182 0.000 2.466 309 L HA 0.108 4.447 4.340 -0.001 0.000 0.257 309 L C 1.047 177.813 176.870 -0.172 0.000 1.189 309 L CA -0.572 54.156 54.840 -0.186 0.000 0.813 309 L CB 0.493 42.386 42.059 -0.276 0.000 1.118 309 L HN 0.052 nan 8.230 nan 0.000 0.471 310 D N 0.980 121.305 120.400 -0.125 0.000 2.525 310 D HA -0.107 4.532 4.640 -0.001 0.000 0.235 310 D C 0.847 177.076 176.300 -0.119 0.000 1.137 310 D CA -0.197 53.745 54.000 -0.097 0.000 0.868 310 D CB 1.061 41.820 40.800 -0.068 0.000 1.180 310 D HN 0.363 nan 8.370 nan 0.000 0.465 311 L N 5.207 126.375 121.223 -0.092 0.000 2.079 311 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 311 L C 1.647 178.479 176.870 -0.063 0.000 1.081 311 L CA 1.833 56.622 54.840 -0.085 0.000 0.752 311 L CB -0.870 41.158 42.059 -0.052 0.000 0.896 311 L HN 0.483 nan 8.230 nan 0.000 0.433 312 N N -0.540 118.134 118.700 -0.044 0.000 2.166 312 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 312 N C 1.360 176.860 175.510 -0.017 0.000 1.019 312 N CA 1.395 54.433 53.050 -0.020 0.000 0.856 312 N CB -0.203 38.277 38.487 -0.011 0.000 0.993 312 N HN 0.367 nan 8.380 nan 0.000 0.426 313 D N 0.478 120.851 120.400 -0.045 0.000 2.183 313 D HA -0.086 4.554 4.640 -0.001 0.000 0.203 313 D C 1.805 178.070 176.300 -0.058 0.000 0.969 313 D CA 0.749 54.724 54.000 -0.042 0.000 0.842 313 D CB -0.192 40.567 40.800 -0.069 0.000 0.957 313 D HN 0.363 nan 8.370 nan 0.000 0.484 314 Q N 0.162 119.868 119.800 -0.157 0.000 2.096 314 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 314 Q C 2.301 178.353 176.000 0.087 0.000 0.982 314 Q CA 0.935 56.611 55.803 -0.212 0.000 0.850 314 Q CB 0.020 28.557 28.738 -0.334 0.000 0.901 314 Q HN 0.166 nan 8.270 nan 0.000 0.422 315 V N 0.419 120.359 119.914 0.044 0.000 2.358 315 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 315 V C 2.183 178.329 176.094 0.087 0.000 1.047 315 V CA 2.119 64.457 62.300 0.064 0.000 1.035 315 V CB -0.744 31.097 31.823 0.030 0.000 0.658 315 V HN 0.429 nan 8.190 nan 0.000 0.452 316 T N 0.439 115.052 114.554 0.099 0.000 2.708 316 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 316 T C 1.903 176.745 174.700 0.238 0.000 1.037 316 T CA 1.499 63.705 62.100 0.176 0.000 1.146 316 T CB -0.297 68.661 68.868 0.151 0.000 0.865 316 T HN 0.282 nan 8.240 nan 0.000 0.435 317 L N 0.327 121.667 121.223 0.194 0.000 2.042 317 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 317 L C 2.481 179.467 176.870 0.194 0.000 1.076 317 L CA 1.193 56.165 54.840 0.221 0.000 0.749 317 L CB -0.563 41.680 42.059 0.306 0.000 0.893 317 L HN 0.267 nan 8.230 nan 0.000 0.432 318 L N -0.325 121.005 121.223 0.178 0.000 2.072 318 L HA -0.205 4.134 4.340 -0.001 0.000 0.205 318 L C 2.718 179.588 176.870 -0.001 0.000 1.079 318 L CA 1.119 56.002 54.840 0.072 0.000 0.752 318 L CB -0.459 41.644 42.059 0.073 0.000 0.906 318 L HN 0.252 nan 8.230 nan 0.000 0.436 319 K N -0.088 120.307 120.400 -0.007 0.000 2.074 319 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 319 K C 1.967 178.420 176.600 -0.245 0.000 1.048 319 K CA 1.946 58.139 56.287 -0.158 0.000 0.926 319 K CB -0.159 32.215 32.500 -0.211 0.000 0.713 319 K HN 0.237 nan 8.250 nan 0.000 0.444 320 Y N -1.066 119.228 120.300 -0.011 0.000 2.503 320 Y HA 0.154 4.703 4.550 -0.001 0.000 0.278 320 Y C 2.259 178.147 175.900 -0.021 0.000 1.111 320 Y CA 0.662 58.758 58.100 -0.008 0.000 1.270 320 Y CB 0.344 38.806 38.460 0.003 0.000 1.063 320 Y HN 0.197 nan 8.280 nan 0.000 0.548 321 G N -1.168 107.689 108.800 0.096 0.000 2.539 321 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.215 321 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.215 321 G C 1.706 176.557 174.900 -0.080 0.000 1.141 321 G CA 0.659 45.765 45.100 0.011 0.000 0.806 321 G HN 0.248 nan 8.290 nan 0.000 0.533 322 V N 0.753 120.592 119.914 -0.125 0.000 2.287 322 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 322 V C 2.506 178.363 176.094 -0.395 0.000 1.053 322 V CA 2.629 64.777 62.300 -0.253 0.000 1.027 322 V CB -0.517 31.121 31.823 -0.308 0.000 0.646 322 V HN 0.545 nan 8.190 nan 0.000 0.447 323 H N -0.120 118.767 119.070 -0.305 0.000 2.423 323 H HA -0.054 4.502 4.556 -0.001 0.000 0.297 323 H C 2.319 177.352 175.328 -0.492 0.000 1.075 323 H CA 1.734 57.503 56.048 -0.466 0.000 1.342 323 H CB 0.061 29.613 29.762 -0.350 0.000 1.395 323 H HN 0.554 nan 8.280 nan 0.000 0.530 324 E N 0.130 120.247 120.200 -0.139 0.000 2.150 324 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 324 E C 1.852 178.334 176.600 -0.196 0.000 0.985 324 E CA 0.925 57.263 56.400 -0.104 0.000 0.814 324 E CB 0.055 29.715 29.700 -0.066 0.000 0.752 324 E HN 0.499 nan 8.360 nan 0.000 0.466 325 I N 0.809 121.238 120.570 -0.235 0.000 2.286 325 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 325 I C 2.316 178.263 176.117 -0.283 0.000 1.104 325 I CA 0.846 62.004 61.300 -0.237 0.000 1.397 325 I CB -0.135 37.745 38.000 -0.200 0.000 1.072 325 I HN 0.099 nan 8.210 nan 0.000 0.417 326 I N 0.007 120.336 120.570 -0.402 0.000 2.208 326 I HA -0.356 3.813 4.170 -0.001 0.000 0.245 326 I C 2.372 178.274 176.117 -0.358 0.000 1.097 326 I CA 1.960 62.990 61.300 -0.450 0.000 1.363 326 I CB -0.414 37.201 38.000 -0.642 0.000 1.051 326 I HN 0.214 nan 8.210 nan 0.000 0.413 327 Y N 0.212 120.402 120.300 -0.184 0.000 2.263 327 Y HA -0.208 4.341 4.550 -0.001 0.000 0.292 327 Y C 2.853 178.683 175.900 -0.116 0.000 1.130 327 Y CA 1.067 59.053 58.100 -0.189 0.000 1.179 327 Y CB -0.607 37.653 38.460 -0.333 0.000 0.998 327 Y HN 0.103 nan 8.280 nan 0.000 0.532 328 T N 0.511 115.043 114.554 -0.037 0.000 2.652 328 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 328 T C 1.815 176.507 174.700 -0.014 0.000 1.039 328 T CA 1.776 63.831 62.100 -0.075 0.000 1.153 328 T CB -0.346 68.497 68.868 -0.041 0.000 0.863 328 T HN 0.305 nan 8.240 nan 0.000 0.428 329 M N 0.284 119.848 119.600 -0.061 0.000 2.319 329 M HA 0.059 4.539 4.480 -0.001 0.000 0.265 329 M C 2.237 178.521 176.300 -0.025 0.000 1.068 329 M CA 0.805 56.062 55.300 -0.073 0.000 1.118 329 M CB -0.428 32.021 32.600 -0.252 0.000 1.395 329 M HN 0.145 nan 8.290 nan 0.000 0.435 330 L N 1.103 122.316 121.223 -0.016 0.000 2.131 330 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 330 L C 2.518 179.420 176.870 0.054 0.000 1.092 330 L CA 1.891 56.736 54.840 0.009 0.000 0.759 330 L CB -0.797 41.278 42.059 0.028 0.000 0.903 330 L HN 0.205 nan 8.230 nan 0.000 0.435 331 A N -1.478 121.406 122.820 0.105 0.000 1.978 331 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 331 A C 2.359 180.029 177.584 0.144 0.000 1.170 331 A CA 1.864 53.982 52.037 0.135 0.000 0.636 331 A CB -0.864 18.238 19.000 0.169 0.000 0.810 331 A HN 0.538 nan 8.150 nan 0.000 0.448 332 S N -0.225 115.557 115.700 0.136 0.000 2.419 332 S HA -0.027 4.443 4.470 -0.001 0.000 0.233 332 S C 1.394 176.066 174.600 0.120 0.000 1.016 332 S CA 1.193 59.471 58.200 0.129 0.000 0.974 332 S CB -0.292 62.975 63.200 0.113 0.000 0.786 332 S HN 0.555 nan 8.310 nan 0.000 0.492 333 L N 0.057 121.345 121.223 0.110 0.000 2.592 333 L HA 0.304 4.644 4.340 -0.001 0.000 0.227 333 L C 0.304 177.288 176.870 0.189 0.000 1.127 333 L CA 0.141 55.062 54.840 0.133 0.000 0.884 333 L CB -0.294 41.824 42.059 0.098 0.000 1.065 333 L HN 0.258 nan 8.230 nan 0.000 0.457 334 M N 0.288 119.999 119.600 0.185 0.000 2.664 334 M HA 0.375 4.855 4.480 -0.001 0.000 0.314 334 M C -0.760 175.710 176.300 0.283 0.000 1.200 334 M CA -0.615 54.848 55.300 0.271 0.000 0.916 334 M CB 2.089 34.814 32.600 0.209 0.000 1.717 334 M HN 0.007 nan 8.290 nan 0.000 0.470 335 N N -0.310 118.605 118.700 0.358 0.000 2.774 335 N HA 0.323 5.062 4.740 -0.001 0.000 0.264 335 N C -0.394 175.276 175.510 0.266 0.000 1.415 335 N CA -1.138 52.066 53.050 0.256 0.000 0.815 335 N CB 0.542 39.153 38.487 0.207 0.000 1.514 335 N HN 0.637 nan 8.380 nan 0.000 0.523 336 K N -1.435 119.062 120.400 0.162 0.000 2.360 336 K HA -0.086 4.234 4.320 -0.001 0.000 0.201 336 K C -0.476 176.132 176.600 0.013 0.000 1.046 336 K CA 1.466 57.810 56.287 0.095 0.000 0.940 336 K CB -0.206 32.328 32.500 0.055 0.000 0.748 336 K HN 0.441 nan 8.250 nan 0.000 0.465 337 D N 0.389 120.849 120.400 0.099 0.000 2.379 337 D HA 0.166 4.805 4.640 -0.001 0.000 0.208 337 D C 0.730 177.091 176.300 0.102 0.000 1.065 337 D CA 0.689 54.741 54.000 0.087 0.000 0.848 337 D CB 1.222 42.123 40.800 0.168 0.000 0.949 337 D HN 0.448 nan 8.370 nan 0.000 0.509 338 G N -0.361 108.544 108.800 0.174 0.000 2.317 338 G HA2 0.340 4.300 3.960 -0.001 0.000 0.293 338 G HA3 0.340 4.300 3.960 -0.001 0.000 0.293 338 G C -2.117 172.855 174.900 0.120 0.000 1.287 338 G CA -0.409 44.598 45.100 -0.155 0.000 0.850 338 G HN 0.023 nan 8.290 nan 0.000 0.515 339 V N 0.358 120.103 119.914 -0.281 0.000 2.760 339 V HA 0.677 4.796 4.120 -0.001 0.000 0.309 339 V C -0.202 175.896 176.094 0.007 0.000 1.077 339 V CA -0.869 61.449 62.300 0.031 0.000 0.910 339 V CB 1.506 33.367 31.823 0.064 0.000 1.008 339 V HN 0.799 nan 8.190 nan 0.000 0.424 340 L N 7.064 128.441 121.223 0.256 0.000 2.456 340 L HA 0.447 4.787 4.340 -0.001 0.000 0.272 340 L C 0.112 177.095 176.870 0.187 0.000 1.189 340 L CA 0.294 55.313 54.840 0.298 0.000 0.846 340 L CB 0.766 42.989 42.059 0.273 0.000 1.111 340 L HN 0.686 nan 8.230 nan 0.000 0.475 341 I N -0.757 119.942 120.570 0.215 0.000 3.174 341 I HA 0.461 4.630 4.170 -0.001 0.000 0.313 341 I C 0.273 176.533 176.117 0.238 0.000 1.155 341 I CA -0.963 60.450 61.300 0.188 0.000 0.977 341 I CB 1.974 40.084 38.000 0.183 0.000 1.248 341 I HN 0.564 nan 8.210 nan 0.000 0.453 342 S N 2.392 118.219 115.700 0.212 0.000 3.484 342 S HA -0.200 4.270 4.470 -0.001 0.000 0.384 342 S C 0.514 175.241 174.600 0.211 0.000 0.932 342 S CA 1.427 59.783 58.200 0.259 0.000 1.293 342 S CB -1.612 61.879 63.200 0.485 0.000 0.919 342 S HN 1.060 nan 8.310 nan 0.000 0.540 343 E N -0.868 119.426 120.200 0.158 0.000 2.539 343 E HA -0.269 4.081 4.350 -0.001 0.000 0.253 343 E C 1.084 177.763 176.600 0.133 0.000 1.145 343 E CA 0.903 57.379 56.400 0.127 0.000 0.738 343 E CB -2.098 27.672 29.700 0.117 0.000 1.308 343 E HN 1.928 nan 8.360 nan 0.000 0.409 344 G N -0.371 108.523 108.800 0.158 0.000 2.176 344 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.253 344 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.253 344 G C 0.727 175.733 174.900 0.177 0.000 0.979 344 G CA 0.627 45.826 45.100 0.165 0.000 0.641 344 G HN 0.412 nan 8.290 nan 0.000 0.530 345 Q N -0.114 119.798 119.800 0.186 0.000 2.172 345 Q HA 0.250 4.590 4.340 -0.001 0.000 0.200 345 Q C 1.692 177.830 176.000 0.230 0.000 0.964 345 Q CA 1.083 56.992 55.803 0.177 0.000 0.855 345 Q CB 0.106 28.936 28.738 0.153 0.000 0.918 345 Q HN 0.667 nan 8.270 nan 0.000 0.444 346 G N -0.596 108.381 108.800 0.295 0.000 2.600 346 G HA2 0.526 4.486 3.960 -0.001 0.000 0.303 346 G HA3 0.526 4.486 3.960 -0.001 0.000 0.303 346 G C -1.834 173.303 174.900 0.395 0.000 1.253 346 G CA -0.521 44.795 45.100 0.361 0.000 0.974 346 G HN 0.108 nan 8.290 nan 0.000 0.483 347 F N 0.647 120.716 119.950 0.199 0.000 2.617 347 F HA 0.611 5.138 4.527 -0.001 0.000 0.325 347 F C -0.504 175.407 175.800 0.185 0.000 1.179 347 F CA -0.997 57.106 58.000 0.171 0.000 0.965 347 F CB 2.034 41.103 39.000 0.114 0.000 1.232 347 F HN 0.414 nan 8.300 nan 0.000 0.461 348 M N 6.425 125.890 119.600 -0.225 0.000 2.180 348 M HA 0.346 4.825 4.480 -0.001 0.000 0.350 348 M C -0.073 176.058 176.300 -0.283 0.000 1.125 348 M CA -0.472 54.786 55.300 -0.070 0.000 1.031 348 M CB 1.272 33.954 32.600 0.138 0.000 1.623 348 M HN 0.785 nan 8.290 nan 0.000 0.451 349 T N 1.167 115.686 114.554 -0.059 0.000 2.900 349 T HA 0.168 4.517 4.350 -0.001 0.000 0.307 349 T C 0.953 175.646 174.700 -0.012 0.000 1.065 349 T CA -0.405 61.672 62.100 -0.038 0.000 1.105 349 T CB 1.024 69.981 68.868 0.149 0.000 0.979 349 T HN 0.921 nan 8.240 nan 0.000 0.544 350 R N 0.705 121.079 120.500 -0.211 0.000 2.075 350 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 350 R C 2.196 178.421 176.300 -0.125 0.000 1.126 350 R CA 1.308 57.143 56.100 -0.442 0.000 0.963 350 R CB -0.156 29.617 30.300 -0.879 0.000 0.858 350 R HN 0.777 nan 8.270 nan 0.000 0.435 351 E N 0.058 120.241 120.200 -0.028 0.000 2.077 351 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 351 E C 1.748 178.434 176.600 0.143 0.000 0.989 351 E CA 1.088 57.521 56.400 0.055 0.000 0.800 351 E CB -0.364 29.384 29.700 0.081 0.000 0.746 351 E HN 0.296 nan 8.360 nan 0.000 0.452 352 F N 1.725 121.699 119.950 0.041 0.000 2.095 352 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 352 F C 2.214 178.056 175.800 0.071 0.000 1.104 352 F CA 1.181 59.217 58.000 0.061 0.000 1.232 352 F CB -0.528 38.512 39.000 0.066 0.000 0.987 352 F HN -0.094 nan 8.300 nan 0.000 0.475 353 L N 0.039 121.242 121.223 -0.034 0.000 2.131 353 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 353 L C 2.521 179.381 176.870 -0.017 0.000 1.092 353 L CA 1.270 56.067 54.840 -0.071 0.000 0.759 353 L CB -0.699 41.452 42.059 0.153 0.000 0.903 353 L HN 0.035 nan 8.230 nan 0.000 0.435 354 K N 0.207 120.620 120.400 0.022 0.000 2.296 354 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 354 K C 1.985 178.598 176.600 0.021 0.000 1.048 354 K CA 1.336 57.648 56.287 0.043 0.000 0.966 354 K CB 0.015 32.538 32.500 0.038 0.000 0.754 354 K HN 0.374 nan 8.250 nan 0.000 0.466 355 S N 0.029 115.720 115.700 -0.015 0.000 2.631 355 S HA 0.163 4.633 4.470 -0.001 0.000 0.217 355 S C 0.926 175.501 174.600 -0.043 0.000 0.958 355 S CA -0.452 57.745 58.200 -0.006 0.000 0.920 355 S CB -0.315 62.907 63.200 0.037 0.000 0.776 355 S HN 0.068 nan 8.310 nan 0.000 0.517 356 L N 1.697 122.875 121.223 -0.074 0.000 2.453 356 L HA 0.360 4.699 4.340 -0.001 0.000 0.261 356 L C 1.071 177.969 176.870 0.047 0.000 1.179 356 L CA -0.922 53.879 54.840 -0.064 0.000 0.813 356 L CB 0.307 42.320 42.059 -0.077 0.000 1.110 356 L HN 0.242 nan 8.230 nan 0.000 0.466 357 R N 1.422 121.952 120.500 0.050 0.000 2.478 357 R HA -0.140 4.200 4.340 -0.001 0.000 0.281 357 R C 1.016 177.442 176.300 0.210 0.000 0.939 357 R CA 0.474 56.646 56.100 0.120 0.000 1.120 357 R CB 0.305 30.669 30.300 0.106 0.000 0.885 357 R HN 0.560 nan 8.270 nan 0.000 0.415 358 K N 3.566 124.043 120.400 0.128 0.000 2.413 358 K HA -0.306 4.013 4.320 -0.001 0.000 0.205 358 K C -1.003 175.654 176.600 0.094 0.000 0.830 358 K CA 2.680 59.022 56.287 0.092 0.000 0.991 358 K CB -1.482 31.054 32.500 0.060 0.000 1.171 358 K HN 0.581 nan 8.250 nan 0.000 0.553 359 P HA -0.090 nan 4.420 nan 0.000 0.213 359 P C 1.270 178.638 177.300 0.114 0.000 1.169 359 P CA 1.284 64.371 63.100 -0.021 0.000 0.885 359 P CB -0.097 31.445 31.700 -0.262 0.000 0.779 360 F N 0.113 120.165 119.950 0.170 0.000 2.202 360 F HA -0.058 4.468 4.527 -0.001 0.000 0.301 360 F C 2.412 178.333 175.800 0.201 0.000 1.082 360 F CA 1.593 59.694 58.000 0.168 0.000 1.313 360 F CB -1.903 37.090 39.000 -0.013 0.000 1.024 360 F HN -0.046 nan 8.300 nan 0.000 0.495 361 G N -0.925 108.052 108.800 0.295 0.000 2.776 361 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.209 361 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.209 361 G C 0.825 175.824 174.900 0.165 0.000 1.145 361 G CA 0.652 45.857 45.100 0.176 0.000 0.791 361 G HN 0.252 nan 8.290 nan 0.000 0.530 362 D N -0.854 119.658 120.400 0.186 0.000 2.398 362 D HA 0.146 4.785 4.640 -0.001 0.000 0.210 362 D C 1.405 177.739 176.300 0.057 0.000 1.094 362 D CA -0.381 53.666 54.000 0.078 0.000 0.839 362 D CB 0.094 40.876 40.800 -0.029 0.000 0.963 362 D HN 0.251 nan 8.370 nan 0.000 0.506 363 F N 0.675 120.660 119.950 0.059 0.000 2.128 363 F HA -0.060 4.467 4.527 -0.001 0.000 0.295 363 F C 2.268 178.133 175.800 0.109 0.000 1.100 363 F CA 0.913 58.963 58.000 0.083 0.000 1.260 363 F CB -0.071 39.002 39.000 0.121 0.000 1.009 363 F HN -0.090 nan 8.300 nan 0.000 0.476 364 M N -0.577 119.218 119.600 0.325 0.000 2.288 364 M HA -0.083 4.396 4.480 -0.001 0.000 0.266 364 M C 2.055 178.522 176.300 0.278 0.000 1.072 364 M CA 1.038 56.483 55.300 0.243 0.000 1.132 364 M CB -1.087 31.698 32.600 0.308 0.000 1.386 364 M HN 0.042 nan 8.290 nan 0.000 0.432 365 E N 0.489 120.870 120.200 0.302 0.000 2.065 365 E HA -0.190 4.160 4.350 -0.001 0.000 0.201 365 E C -0.475 176.251 176.600 0.210 0.000 1.016 365 E CA 1.734 58.310 56.400 0.293 0.000 0.818 365 E CB -1.776 28.019 29.700 0.159 0.000 0.749 365 E HN 0.300 nan 8.360 nan 0.000 0.453 366 P HA -0.142 nan 4.420 nan 0.000 0.216 366 P C 1.096 178.419 177.300 0.038 0.000 1.150 366 P CA 1.660 64.782 63.100 0.037 0.000 0.843 366 P CB 0.065 31.738 31.700 -0.046 0.000 0.787 367 K N -1.524 118.869 120.400 -0.011 0.000 2.025 367 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 367 K C 1.756 178.390 176.600 0.058 0.000 1.049 367 K CA 1.322 57.578 56.287 -0.051 0.000 0.933 367 K CB -1.207 31.189 32.500 -0.173 0.000 0.714 367 K HN 0.066 nan 8.250 nan 0.000 0.438 368 F N 1.858 121.872 119.950 0.106 0.000 2.126 368 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 368 F C 1.962 177.816 175.800 0.090 0.000 1.096 368 F CA 1.418 59.476 58.000 0.098 0.000 1.255 368 F CB -0.355 38.692 39.000 0.078 0.000 0.997 368 F HN 0.142 nan 8.300 nan 0.000 0.479 369 E N -0.837 119.527 120.200 0.274 0.000 2.110 369 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 369 E C 2.071 178.773 176.600 0.170 0.000 0.988 369 E CA 1.407 57.916 56.400 0.183 0.000 0.804 369 E CB -0.494 29.291 29.700 0.142 0.000 0.745 369 E HN 0.447 nan 8.360 nan 0.000 0.458 370 F N 1.677 121.661 119.950 0.057 0.000 2.163 370 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 370 F C 2.220 178.085 175.800 0.108 0.000 1.094 370 F CA 1.239 59.268 58.000 0.049 0.000 1.290 370 F CB -0.370 38.612 39.000 -0.029 0.000 1.017 370 F HN -0.074 nan 8.300 nan 0.000 0.483 371 A N 0.133 122.936 122.820 -0.030 0.000 1.883 371 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 371 A C 2.383 179.949 177.584 -0.030 0.000 1.186 371 A CA 1.982 53.980 52.037 -0.064 0.000 0.624 371 A CB -1.576 17.484 19.000 0.101 0.000 0.822 371 A HN 0.331 nan 8.150 nan 0.000 0.444 372 V N -0.298 119.645 119.914 0.048 0.000 2.392 372 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 372 V C 2.564 178.645 176.094 -0.021 0.000 1.059 372 V CA 2.781 65.107 62.300 0.044 0.000 1.051 372 V CB -0.426 31.442 31.823 0.076 0.000 0.658 372 V HN 0.643 nan 8.190 nan 0.000 0.455 373 K N -0.636 119.728 120.400 -0.060 0.000 2.044 373 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 373 K C 1.851 178.366 176.600 -0.140 0.000 1.049 373 K CA 1.673 57.911 56.287 -0.081 0.000 0.945 373 K CB -0.596 31.873 32.500 -0.050 0.000 0.724 373 K HN 0.406 nan 8.250 nan 0.000 0.440 374 F N 1.592 121.258 119.950 -0.474 0.000 2.171 374 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 374 F C 1.464 177.104 175.800 -0.267 0.000 1.090 374 F CA 1.417 59.124 58.000 -0.488 0.000 1.293 374 F CB -0.231 38.219 39.000 -0.916 0.000 1.013 374 F HN 0.133 nan 8.300 nan 0.000 0.486 375 N N 0.705 119.342 118.700 -0.105 0.000 2.364 375 N HA -0.119 4.621 4.740 -0.001 0.000 0.183 375 N C 1.855 177.277 175.510 -0.147 0.000 1.022 375 N CA 1.086 54.077 53.050 -0.099 0.000 0.883 375 N CB -0.644 37.846 38.487 0.004 0.000 0.965 375 N HN 0.392 nan 8.380 nan 0.000 0.438 376 A N 0.442 123.173 122.820 -0.149 0.000 2.172 376 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 376 A C 2.065 179.543 177.584 -0.176 0.000 1.154 376 A CA 0.553 52.514 52.037 -0.127 0.000 0.701 376 A CB -0.449 18.494 19.000 -0.096 0.000 0.789 376 A HN 0.233 nan 8.150 nan 0.000 0.465 377 L N -0.913 120.132 121.223 -0.296 0.000 2.478 377 L HA -0.009 4.331 4.340 -0.001 0.000 0.223 377 L C 0.141 176.839 176.870 -0.286 0.000 1.140 377 L CA 0.352 54.985 54.840 -0.345 0.000 0.842 377 L CB -0.575 41.147 42.059 -0.561 0.000 0.953 377 L HN 0.471 nan 8.230 nan 0.000 0.452 378 E N 0.981 121.049 120.200 -0.221 0.000 2.252 378 E HA -0.214 4.136 4.350 -0.001 0.000 0.218 378 E C -0.340 176.219 176.600 -0.068 0.000 1.253 378 E CA 0.094 56.430 56.400 -0.105 0.000 0.705 378 E CB -1.835 27.848 29.700 -0.029 0.000 1.172 378 E HN 0.466 nan 8.360 nan 0.000 0.369 379 L N 1.210 122.322 121.223 -0.185 0.000 2.418 379 L HA 0.285 4.625 4.340 -0.001 0.000 0.265 379 L C 0.936 177.790 176.870 -0.027 0.000 1.143 379 L CA -0.417 54.339 54.840 -0.141 0.000 0.809 379 L CB 0.435 42.333 42.059 -0.269 0.000 1.124 379 L HN 0.155 nan 8.230 nan 0.000 0.456 380 D N -1.187 119.212 120.400 -0.001 0.000 2.506 380 D HA 0.144 4.784 4.640 -0.001 0.000 0.254 380 D C 0.264 176.503 176.300 -0.102 0.000 1.089 380 D CA -0.674 53.308 54.000 -0.030 0.000 1.050 380 D CB 0.682 41.452 40.800 -0.050 0.000 1.221 380 D HN 0.343 nan 8.370 nan 0.000 0.589 381 D N -0.489 119.845 120.400 -0.111 0.000 2.158 381 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 381 D C 1.922 177.863 176.300 -0.597 0.000 0.995 381 D CA 2.057 55.903 54.000 -0.256 0.000 0.846 381 D CB -0.190 40.673 40.800 0.105 0.000 0.941 381 D HN 0.510 nan 8.370 nan 0.000 0.456 382 S N 0.770 116.035 115.700 -0.726 0.000 2.402 382 S HA -0.145 4.325 4.470 -0.001 0.000 0.229 382 S C 1.491 175.874 174.600 -0.361 0.000 1.021 382 S CA 0.925 58.616 58.200 -0.848 0.000 0.974 382 S CB -0.029 62.654 63.200 -0.861 0.000 0.800 382 S HN 0.098 nan 8.310 nan 0.000 0.484 383 D N 2.066 122.332 120.400 -0.224 0.000 2.103 383 D HA 0.059 4.698 4.640 -0.001 0.000 0.199 383 D C 2.078 178.360 176.300 -0.031 0.000 0.978 383 D CA 0.966 54.917 54.000 -0.083 0.000 0.829 383 D CB -0.458 40.308 40.800 -0.057 0.000 0.981 383 D HN 0.368 nan 8.370 nan 0.000 0.464 384 L N 1.128 122.307 121.223 -0.074 0.000 2.127 384 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 384 L C 2.611 179.468 176.870 -0.021 0.000 1.089 384 L CA 1.008 55.877 54.840 0.047 0.000 0.757 384 L CB -0.457 41.624 42.059 0.037 0.000 0.899 384 L HN -0.032 nan 8.230 nan 0.000 0.434 385 A N 0.460 123.097 122.820 -0.305 0.000 1.908 385 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 385 A C 2.202 179.904 177.584 0.197 0.000 1.181 385 A CA 1.763 53.725 52.037 -0.124 0.000 0.627 385 A CB -0.634 18.302 19.000 -0.108 0.000 0.818 385 A HN 0.405 nan 8.150 nan 0.000 0.445 386 I N -2.190 118.476 120.570 0.160 0.000 2.286 386 I HA -0.135 4.035 4.170 -0.001 0.000 0.245 386 I C 2.337 178.615 176.117 0.268 0.000 1.104 386 I CA 1.108 62.538 61.300 0.218 0.000 1.397 386 I CB -0.401 37.700 38.000 0.169 0.000 1.072 386 I HN 0.391 nan 8.210 nan 0.000 0.417 387 F N 2.919 122.937 119.950 0.114 0.000 2.095 387 F HA -0.222 4.304 4.527 -0.000 0.000 0.298 387 F C 2.340 178.221 175.800 0.135 0.000 1.104 387 F CA 1.787 59.866 58.000 0.131 0.000 1.232 387 F CB -0.483 38.600 39.000 0.138 0.000 0.987 387 F HN 0.050 nan 8.300 nan 0.000 0.475 388 I N -0.995 119.566 120.570 -0.014 0.000 2.493 388 I HA -0.061 4.108 4.170 -0.001 0.000 0.254 388 I C 2.279 178.414 176.117 0.030 0.000 1.160 388 I CA 1.406 62.630 61.300 -0.126 0.000 1.445 388 I CB -1.342 36.639 38.000 -0.032 0.000 1.086 388 I HN 0.109 nan 8.210 nan 0.000 0.433 389 A N 1.579 124.518 122.820 0.199 0.000 1.898 389 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 389 A C 2.426 180.056 177.584 0.076 0.000 1.181 389 A CA 1.899 54.048 52.037 0.187 0.000 0.620 389 A CB -1.032 18.099 19.000 0.218 0.000 0.819 389 A HN 0.334 nan 8.150 nan 0.000 0.442 390 V N 0.333 120.284 119.914 0.062 0.000 2.343 390 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 390 V C 2.425 178.503 176.094 -0.027 0.000 1.051 390 V CA 2.072 64.403 62.300 0.052 0.000 1.036 390 V CB -0.682 31.213 31.823 0.121 0.000 0.654 390 V HN 0.580 nan 8.190 nan 0.000 0.451 391 I N -0.373 120.100 120.570 -0.162 0.000 2.163 391 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 391 I C 2.291 178.370 176.117 -0.063 0.000 1.085 391 I CA 1.919 63.112 61.300 -0.178 0.000 1.347 391 I CB -0.342 37.463 38.000 -0.325 0.000 1.044 391 I HN 0.252 nan 8.210 nan 0.000 0.408 392 I N 0.291 120.839 120.570 -0.037 0.000 2.179 392 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 392 I C 1.244 177.406 176.117 0.075 0.000 1.088 392 I CA 0.978 62.283 61.300 0.008 0.000 1.357 392 I CB -0.228 37.748 38.000 -0.040 0.000 1.051 392 I HN 0.161 nan 8.210 nan 0.000 0.409 393 L N 2.095 123.367 121.223 0.080 0.000 2.672 393 L HA 0.124 4.464 4.340 -0.001 0.000 0.238 393 L C 0.095 177.007 176.870 0.070 0.000 1.392 393 L CA 0.511 55.417 54.840 0.110 0.000 1.238 393 L CB -1.130 40.997 42.059 0.114 0.000 1.548 393 L HN 0.091 nan 8.230 nan 0.000 0.423 394 S N 0.273 116.005 115.700 0.054 0.000 2.411 394 S HA 0.274 4.744 4.470 -0.001 0.000 0.294 394 S C 1.433 176.041 174.600 0.014 0.000 1.115 394 S CA -0.392 57.823 58.200 0.026 0.000 1.071 394 S CB 1.496 64.701 63.200 0.008 0.000 0.967 394 S HN 0.632 nan 8.310 nan 0.000 0.488 395 G N 1.940 110.747 108.800 0.012 0.000 2.708 395 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.210 395 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.210 395 G C 0.829 175.714 174.900 -0.024 0.000 1.141 395 G CA 0.254 45.353 45.100 -0.001 0.000 0.788 395 G HN 0.783 nan 8.290 nan 0.000 0.531 396 D N -0.180 120.198 120.400 -0.037 0.000 2.388 396 D HA 0.044 4.684 4.640 -0.001 0.000 0.221 396 D C 0.347 176.574 176.300 -0.123 0.000 1.133 396 D CA -0.480 53.483 54.000 -0.062 0.000 0.831 396 D CB 0.154 40.926 40.800 -0.046 0.000 0.962 396 D HN -0.074 nan 8.370 nan 0.000 0.502 397 R N 1.592 122.003 120.500 -0.148 0.000 2.543 397 R HA 0.310 4.649 4.340 -0.001 0.000 0.277 397 R C -2.316 173.784 176.300 -0.333 0.000 1.074 397 R CA -1.884 54.024 56.100 -0.319 0.000 1.076 397 R CB -0.471 29.690 30.300 -0.231 0.000 0.993 397 R HN 0.111 nan 8.270 nan 0.000 0.459 398 P HA 0.057 nan 4.420 nan 0.000 0.268 398 P C 0.594 177.823 177.300 -0.118 0.000 1.204 398 P CA 0.623 63.556 63.100 -0.279 0.000 0.768 398 P CB 0.543 32.076 31.700 -0.278 0.000 0.842 399 G N 1.853 110.627 108.800 -0.044 0.000 2.159 399 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.256 399 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.256 399 G C 0.028 174.930 174.900 0.003 0.000 0.977 399 G CA -0.405 44.698 45.100 0.004 0.000 0.652 399 G HN 0.460 nan 8.290 nan 0.000 0.531 400 L N 0.547 121.760 121.223 -0.018 0.000 2.455 400 L HA 0.251 4.591 4.340 -0.001 0.000 0.272 400 L C 2.126 178.989 176.870 -0.013 0.000 1.174 400 L CA -0.457 54.376 54.840 -0.012 0.000 0.869 400 L CB 0.622 42.668 42.059 -0.022 0.000 1.130 400 L HN 0.108 nan 8.230 nan 0.000 0.474 401 L N 2.469 123.684 121.223 -0.013 0.000 2.049 401 L HA -0.004 4.335 4.340 -0.001 0.000 0.203 401 L C 0.402 177.262 176.870 -0.017 0.000 1.074 401 L CA 0.898 55.729 54.840 -0.014 0.000 0.749 401 L CB -0.142 41.907 42.059 -0.016 0.000 0.907 401 L HN 0.689 nan 8.230 nan 0.000 0.439 402 N N -0.224 118.463 118.700 -0.022 0.000 2.776 402 N HA 0.163 4.903 4.740 -0.001 0.000 0.245 402 N C 0.661 176.160 175.510 -0.018 0.000 1.121 402 N CA -0.088 52.949 53.050 -0.020 0.000 0.852 402 N CB 1.993 40.465 38.487 -0.026 0.000 1.142 402 N HN -0.164 nan 8.380 nan 0.000 0.514 403 V N 1.060 120.966 119.914 -0.014 0.000 2.515 403 V HA -0.195 3.925 4.120 -0.001 0.000 0.250 403 V C 2.483 178.575 176.094 -0.004 0.000 1.058 403 V CA 1.360 63.654 62.300 -0.009 0.000 1.064 403 V CB -0.188 31.629 31.823 -0.010 0.000 0.675 403 V HN 0.481 nan 8.190 nan 0.000 0.461 404 K N 0.651 121.048 120.400 -0.004 0.000 1.987 404 K HA -0.156 4.163 4.320 -0.001 0.000 0.216 404 K C 0.199 176.800 176.600 0.002 0.000 1.051 404 K CA 2.419 58.705 56.287 -0.000 0.000 0.942 404 K CB -1.687 30.811 32.500 -0.002 0.000 0.722 404 K HN 0.396 nan 8.250 nan 0.000 0.444 405 P HA -0.150 nan 4.420 nan 0.000 0.217 405 P C 1.744 179.047 177.300 0.005 0.000 1.148 405 P CA 1.387 64.485 63.100 -0.004 0.000 0.828 405 P CB -0.115 31.574 31.700 -0.017 0.000 0.783 406 I N 0.259 120.832 120.570 0.006 0.000 2.233 406 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 406 I C 2.536 178.674 176.117 0.034 0.000 1.093 406 I CA 1.398 62.712 61.300 0.024 0.000 1.380 406 I CB -0.690 37.322 38.000 0.021 0.000 1.067 406 I HN -0.052 nan 8.210 nan 0.000 0.413 407 E N 0.731 120.946 120.200 0.025 0.000 2.153 407 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 407 E C 1.563 178.184 176.600 0.035 0.000 0.988 407 E CA 1.134 57.553 56.400 0.030 0.000 0.811 407 E CB -0.103 29.610 29.700 0.022 0.000 0.746 407 E HN 0.466 nan 8.360 nan 0.000 0.466 408 D N 0.779 121.196 120.400 0.029 0.000 2.117 408 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 408 D C 1.976 178.299 176.300 0.038 0.000 0.982 408 D CA 0.815 54.832 54.000 0.029 0.000 0.828 408 D CB -0.110 40.702 40.800 0.019 0.000 0.967 408 D HN 0.194 nan 8.370 nan 0.000 0.464 409 I N 0.540 121.135 120.570 0.043 0.000 2.252 409 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 409 I C 2.563 178.721 176.117 0.068 0.000 1.102 409 I CA 0.886 62.219 61.300 0.055 0.000 1.385 409 I CB -0.199 37.841 38.000 0.067 0.000 1.064 409 I HN -0.019 nan 8.210 nan 0.000 0.414 410 Q N 0.532 120.374 119.800 0.070 0.000 2.124 410 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 410 Q C 1.944 177.998 176.000 0.089 0.000 0.977 410 Q CA 1.697 57.549 55.803 0.082 0.000 0.850 410 Q CB -0.081 28.701 28.738 0.074 0.000 0.901 410 Q HN 0.451 nan 8.270 nan 0.000 0.429 411 D N 0.167 120.611 120.400 0.075 0.000 2.117 411 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 411 D C 1.559 177.905 176.300 0.076 0.000 0.987 411 D CA 1.205 55.251 54.000 0.077 0.000 0.829 411 D CB -0.067 40.767 40.800 0.058 0.000 0.961 411 D HN 0.181 nan 8.370 nan 0.000 0.460 412 N N -0.116 118.623 118.700 0.064 0.000 2.270 412 N HA -0.053 4.686 4.740 -0.001 0.000 0.181 412 N C 2.154 177.707 175.510 0.072 0.000 1.016 412 N CA 0.582 53.666 53.050 0.057 0.000 0.870 412 N CB -0.250 38.264 38.487 0.046 0.000 0.979 412 N HN 0.226 nan 8.380 nan 0.000 0.431 413 L N -0.135 121.143 121.223 0.092 0.000 2.056 413 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 413 L C 2.170 179.125 176.870 0.142 0.000 1.078 413 L CA 0.704 55.613 54.840 0.115 0.000 0.749 413 L CB -0.428 41.705 42.059 0.124 0.000 0.901 413 L HN 0.200 nan 8.230 nan 0.000 0.433 414 L N -0.689 120.634 121.223 0.167 0.000 2.042 414 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 414 L C 2.720 179.670 176.870 0.133 0.000 1.076 414 L CA 1.368 56.363 54.840 0.257 0.000 0.749 414 L CB -0.472 41.760 42.059 0.289 0.000 0.893 414 L HN 0.349 nan 8.230 nan 0.000 0.432 415 Q N -0.543 119.297 119.800 0.067 0.000 2.061 415 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 415 Q C 2.338 178.310 176.000 -0.047 0.000 0.984 415 Q CA 1.903 57.695 55.803 -0.017 0.000 0.846 415 Q CB -0.147 28.596 28.738 0.008 0.000 0.902 415 Q HN 0.575 nan 8.270 nan 0.000 0.421 416 A N 0.422 123.250 122.820 0.013 0.000 1.902 416 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 416 A C 1.952 179.540 177.584 0.006 0.000 1.181 416 A CA 1.314 53.363 52.037 0.019 0.000 0.623 416 A CB -0.718 18.319 19.000 0.062 0.000 0.818 416 A HN 0.442 nan 8.150 nan 0.000 0.443 417 L N 0.165 121.417 121.223 0.048 0.000 2.046 417 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 417 L C 2.237 179.049 176.870 -0.095 0.000 1.077 417 L CA 2.705 57.592 54.840 0.079 0.000 0.747 417 L CB -0.708 41.515 42.059 0.274 0.000 0.896 417 L HN 0.616 nan 8.230 nan 0.000 0.432 418 E N -0.797 119.159 120.200 -0.406 0.000 2.038 418 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 418 E C 2.195 178.580 176.600 -0.358 0.000 1.000 418 E CA 1.707 57.606 56.400 -0.834 0.000 0.803 418 E CB -0.295 28.775 29.700 -1.050 0.000 0.750 418 E HN 0.429 nan 8.360 nan 0.000 0.448 419 L N 1.325 122.419 121.223 -0.216 0.000 2.017 419 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 419 L C 2.499 179.328 176.870 -0.069 0.000 1.073 419 L CA 2.157 56.927 54.840 -0.116 0.000 0.745 419 L CB -0.923 41.092 42.059 -0.074 0.000 0.894 419 L HN 0.196 nan 8.230 nan 0.000 0.432 420 Q N -0.295 119.477 119.800 -0.048 0.000 2.077 420 Q HA -0.217 4.122 4.340 -0.001 0.000 0.206 420 Q C 2.098 178.108 176.000 0.016 0.000 0.989 420 Q CA 2.376 58.172 55.803 -0.012 0.000 0.853 420 Q CB -0.611 28.128 28.738 0.003 0.000 0.907 420 Q HN 0.629 nan 8.270 nan 0.000 0.418 421 L N -0.065 121.161 121.223 0.005 0.000 2.141 421 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 421 L C 2.340 179.247 176.870 0.062 0.000 1.094 421 L CA 1.253 56.121 54.840 0.048 0.000 0.763 421 L CB -0.475 41.581 42.059 -0.005 0.000 0.908 421 L HN 0.167 nan 8.230 nan 0.000 0.437 422 K N 0.856 121.251 120.400 -0.007 0.000 2.103 422 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 422 K C 1.883 178.483 176.600 0.000 0.000 1.052 422 K CA 1.344 57.627 56.287 -0.007 0.000 0.945 422 K CB -0.204 32.270 32.500 -0.045 0.000 0.722 422 K HN 0.178 nan 8.250 nan 0.000 0.443 423 L N 0.192 121.410 121.223 -0.008 0.000 2.068 423 L HA -0.024 4.316 4.340 -0.001 0.000 0.204 423 L C 2.112 178.961 176.870 -0.035 0.000 1.076 423 L CA 1.214 56.042 54.840 -0.020 0.000 0.753 423 L CB -0.504 41.541 42.059 -0.023 0.000 0.910 423 L HN 0.194 nan 8.230 nan 0.000 0.439 424 N N -0.592 118.094 118.700 -0.023 0.000 2.270 424 N HA -0.118 4.622 4.740 -0.001 0.000 0.181 424 N C 0.223 175.532 175.510 -0.336 0.000 1.016 424 N CA 0.991 53.961 53.050 -0.134 0.000 0.870 424 N CB 0.114 38.560 38.487 -0.070 0.000 0.979 424 N HN 0.342 nan 8.380 nan 0.000 0.431 425 H N -1.556 117.481 119.070 -0.055 0.000 2.386 425 H HA 0.321 4.877 4.556 -0.001 0.000 0.232 425 H C -1.847 173.456 175.328 -0.041 0.000 1.416 425 H CA -1.611 54.406 56.048 -0.052 0.000 1.285 425 H CB 1.323 31.049 29.762 -0.061 0.000 1.625 425 H HN 0.163 nan 8.280 nan 0.000 0.521 426 P HA -0.211 nan 4.420 nan 0.000 0.216 426 P C 0.947 178.256 177.300 0.015 0.000 1.157 426 P CA 1.397 64.502 63.100 0.007 0.000 0.880 426 P CB 0.456 32.146 31.700 -0.016 0.000 0.791 427 E N -1.397 118.811 120.200 0.013 0.000 2.476 427 E HA 0.069 4.419 4.350 -0.001 0.000 0.191 427 E C 0.290 176.901 176.600 0.019 0.000 1.064 427 E CA 0.197 56.603 56.400 0.011 0.000 0.866 427 E CB -0.573 29.128 29.700 0.001 0.000 0.952 427 E HN -0.043 nan 8.360 nan 0.000 0.492 428 S N 0.467 116.191 115.700 0.039 0.000 2.695 428 S HA 0.202 4.671 4.470 -0.001 0.000 0.275 428 S C -0.174 174.431 174.600 0.007 0.000 1.203 428 S CA -0.447 57.767 58.200 0.023 0.000 1.061 428 S CB 0.023 63.245 63.200 0.036 0.000 1.152 428 S HN 0.077 nan 8.310 nan 0.000 0.495 429 S N 3.561 119.262 115.700 0.002 0.000 2.544 429 S HA 0.062 4.531 4.470 -0.001 0.000 0.290 429 S C 0.586 175.188 174.600 0.003 0.000 1.276 429 S CA 0.267 58.469 58.200 0.005 0.000 1.075 429 S CB -0.020 63.181 63.200 0.002 0.000 0.849 429 S HN 0.809 nan 8.310 nan 0.000 0.494 430 Q N 1.573 121.387 119.800 0.022 0.000 2.461 430 Q HA -0.218 4.121 4.340 -0.001 0.000 0.273 430 Q C 0.592 176.605 176.000 0.021 0.000 1.163 430 Q CA 0.618 56.444 55.803 0.038 0.000 0.929 430 Q CB -2.032 26.719 28.738 0.022 0.000 1.334 430 Q HN 0.776 nan 8.270 nan 0.000 0.499 431 L N -0.637 120.589 121.223 0.006 0.000 2.046 431 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 431 L C 1.846 178.712 176.870 -0.007 0.000 1.077 431 L CA 2.212 57.018 54.840 -0.057 0.000 0.747 431 L CB -0.547 41.435 42.059 -0.127 0.000 0.896 431 L HN 0.371 nan 8.230 nan 0.000 0.432 432 F N 0.543 120.435 119.950 -0.096 0.000 2.065 432 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 432 F C 2.322 178.095 175.800 -0.045 0.000 1.112 432 F CA 1.802 59.762 58.000 -0.066 0.000 1.212 432 F CB -0.962 38.021 39.000 -0.028 0.000 0.975 432 F HN 0.157 nan 8.300 nan 0.000 0.476 433 A N -0.006 122.767 122.820 -0.078 0.000 1.930 433 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 433 A C 2.282 179.784 177.584 -0.136 0.000 1.175 433 A CA 1.670 53.600 52.037 -0.178 0.000 0.627 433 A CB -0.654 18.312 19.000 -0.056 0.000 0.815 433 A HN 0.469 nan 8.150 nan 0.000 0.443 434 K N -0.899 119.444 120.400 -0.095 0.000 2.097 434 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 434 K C 1.908 178.440 176.600 -0.114 0.000 1.049 434 K CA 1.294 57.527 56.287 -0.090 0.000 0.933 434 K CB -0.342 32.101 32.500 -0.095 0.000 0.717 434 K HN 0.398 nan 8.250 nan 0.000 0.442 435 L N 1.574 122.691 121.223 -0.176 0.000 2.017 435 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 435 L C 1.869 178.656 176.870 -0.138 0.000 1.073 435 L CA 1.521 56.212 54.840 -0.247 0.000 0.745 435 L CB -0.427 41.415 42.059 -0.362 0.000 0.894 435 L HN 0.120 nan 8.230 nan 0.000 0.432 436 L N -0.864 120.267 121.223 -0.154 0.000 2.083 436 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 436 L C 2.613 179.493 176.870 0.017 0.000 1.083 436 L CA 1.306 56.107 54.840 -0.065 0.000 0.752 436 L CB -0.606 41.302 42.059 -0.251 0.000 0.899 436 L HN 0.430 nan 8.230 nan 0.000 0.433 437 Q N -0.304 119.489 119.800 -0.012 0.000 2.291 437 Q HA -0.150 4.190 4.340 -0.001 0.000 0.205 437 Q C 1.935 177.993 176.000 0.097 0.000 0.970 437 Q CA 0.697 56.517 55.803 0.028 0.000 0.876 437 Q CB -0.007 28.735 28.738 0.007 0.000 0.935 437 Q HN 0.347 nan 8.270 nan 0.000 0.455 438 K N 0.632 121.120 120.400 0.148 0.000 2.283 438 K HA -0.037 4.283 4.320 -0.001 0.000 0.202 438 K C 1.755 178.532 176.600 0.295 0.000 1.048 438 K CA 0.822 57.282 56.287 0.288 0.000 0.948 438 K CB -0.129 32.633 32.500 0.436 0.000 0.742 438 K HN 0.345 nan 8.250 nan 0.000 0.458 439 M N 0.503 120.253 119.600 0.251 0.000 2.346 439 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 439 M C 2.129 178.486 176.300 0.095 0.000 1.064 439 M CA 1.898 57.314 55.300 0.194 0.000 1.083 439 M CB -0.614 32.088 32.600 0.171 0.000 1.399 439 M HN 0.202 nan 8.290 nan 0.000 0.435 440 T N -2.517 112.089 114.554 0.087 0.000 2.985 440 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 440 T C 1.034 175.755 174.700 0.035 0.000 1.076 440 T CA 1.576 63.706 62.100 0.050 0.000 1.135 440 T CB -0.342 68.553 68.868 0.046 0.000 0.890 440 T HN 0.299 nan 8.240 nan 0.000 0.480 441 D N 1.392 121.834 120.400 0.069 0.000 2.144 441 D HA 0.062 4.701 4.640 -0.001 0.000 0.200 441 D C 2.071 178.272 176.300 -0.166 0.000 0.978 441 D CA 0.824 54.846 54.000 0.038 0.000 0.833 441 D CB -0.325 40.630 40.800 0.258 0.000 0.961 441 D HN 0.338 nan 8.370 nan 0.000 0.470 442 L N 0.351 121.439 121.223 -0.225 0.000 2.017 442 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 442 L C 2.519 179.315 176.870 -0.124 0.000 1.073 442 L CA 0.921 55.577 54.840 -0.308 0.000 0.745 442 L CB -0.334 41.610 42.059 -0.192 0.000 0.894 442 L HN 0.004 nan 8.230 nan 0.000 0.432 443 R N 0.261 120.733 120.500 -0.047 0.000 2.103 443 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 443 R C 2.194 178.484 176.300 -0.016 0.000 1.142 443 R CA 1.542 57.641 56.100 -0.002 0.000 0.960 443 R CB -0.682 29.625 30.300 0.011 0.000 0.858 443 R HN 0.557 nan 8.270 nan 0.000 0.439 444 Q N -0.155 119.618 119.800 -0.045 0.000 2.084 444 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 444 Q C 2.115 178.060 176.000 -0.091 0.000 0.978 444 Q CA 0.927 56.700 55.803 -0.051 0.000 0.844 444 Q CB -0.063 28.651 28.738 -0.042 0.000 0.898 444 Q HN 0.228 nan 8.270 nan 0.000 0.426 445 I N 0.243 120.706 120.570 -0.178 0.000 2.163 445 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 445 I C 2.341 178.347 176.117 -0.185 0.000 1.085 445 I CA 1.208 62.322 61.300 -0.311 0.000 1.347 445 I CB -1.278 36.319 38.000 -0.672 0.000 1.044 445 I HN 0.071 nan 8.210 nan 0.000 0.408 446 V N 0.850 120.750 119.914 -0.023 0.000 2.261 446 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 446 V C 2.592 178.749 176.094 0.106 0.000 1.047 446 V CA 2.423 64.815 62.300 0.154 0.000 1.015 446 V CB -1.204 30.726 31.823 0.179 0.000 0.642 446 V HN 0.429 nan 8.190 nan 0.000 0.446 447 T N -0.215 114.366 114.554 0.045 0.000 2.570 447 T HA -0.332 4.018 4.350 -0.001 0.000 0.266 447 T C 1.878 176.565 174.700 -0.022 0.000 1.071 447 T CA 2.196 64.307 62.100 0.018 0.000 1.172 447 T CB -0.387 68.481 68.868 -0.000 0.000 0.864 447 T HN 0.699 nan 8.240 nan 0.000 0.421 448 E N -0.070 120.101 120.200 -0.049 0.000 2.097 448 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 448 E C 2.122 178.640 176.600 -0.137 0.000 1.000 448 E CA 1.622 57.963 56.400 -0.099 0.000 0.804 448 E CB -0.204 29.431 29.700 -0.108 0.000 0.740 448 E HN 0.662 nan 8.360 nan 0.000 0.454 449 H N -0.195 118.773 119.070 -0.170 0.000 2.352 449 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 449 H C 1.986 177.209 175.328 -0.176 0.000 1.097 449 H CA 2.027 57.977 56.048 -0.164 0.000 1.311 449 H CB -0.195 29.561 29.762 -0.010 0.000 1.377 449 H HN 0.058 nan 8.280 nan 0.000 0.504 450 V N 0.713 120.556 119.914 -0.118 0.000 2.332 450 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 450 V C 2.311 178.264 176.094 -0.235 0.000 1.055 450 V CA 2.260 64.422 62.300 -0.229 0.000 1.038 450 V CB -0.573 31.194 31.823 -0.093 0.000 0.651 450 V HN 0.559 nan 8.190 nan 0.000 0.450 451 Q N -0.439 119.244 119.800 -0.194 0.000 2.050 451 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 451 Q C 2.311 178.165 176.000 -0.243 0.000 0.980 451 Q CA 1.619 57.312 55.803 -0.184 0.000 0.840 451 Q CB -0.302 28.342 28.738 -0.157 0.000 0.898 451 Q HN 0.546 nan 8.270 nan 0.000 0.424 452 L N 0.035 121.026 121.223 -0.387 0.000 2.083 452 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 452 L C 2.205 178.955 176.870 -0.199 0.000 1.083 452 L CA 0.443 54.967 54.840 -0.527 0.000 0.752 452 L CB -0.359 40.898 42.059 -1.337 0.000 0.899 452 L HN 0.235 nan 8.230 nan 0.000 0.433 453 L N -0.560 120.546 121.223 -0.195 0.000 2.056 453 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 453 L C 2.696 179.513 176.870 -0.089 0.000 1.078 453 L CA 1.637 56.431 54.840 -0.076 0.000 0.749 453 L CB -0.846 41.051 42.059 -0.269 0.000 0.901 453 L HN 0.268 nan 8.230 nan 0.000 0.433 454 Q N -0.952 118.772 119.800 -0.126 0.000 2.170 454 Q HA -0.102 4.238 4.340 -0.001 0.000 0.203 454 Q C 2.353 178.302 176.000 -0.084 0.000 0.976 454 Q CA 1.221 56.967 55.803 -0.095 0.000 0.858 454 Q CB -0.453 28.229 28.738 -0.093 0.000 0.907 454 Q HN 0.378 nan 8.270 nan 0.000 0.433 455 V N 1.023 120.878 119.914 -0.099 0.000 2.307 455 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 455 V C 2.310 178.339 176.094 -0.108 0.000 1.045 455 V CA 1.100 63.342 62.300 -0.098 0.000 1.024 455 V CB -0.469 31.284 31.823 -0.115 0.000 0.651 455 V HN 0.244 nan 8.190 nan 0.000 0.449 456 I N 0.422 120.918 120.570 -0.124 0.000 2.163 456 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 456 I C 2.472 178.504 176.117 -0.142 0.000 1.085 456 I CA 1.882 63.056 61.300 -0.211 0.000 1.347 456 I CB -1.170 36.660 38.000 -0.285 0.000 1.044 456 I HN 0.403 nan 8.210 nan 0.000 0.408 457 K N 1.210 121.560 120.400 -0.084 0.000 2.103 457 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 457 K C 2.038 178.611 176.600 -0.046 0.000 1.048 457 K CA 1.600 57.857 56.287 -0.049 0.000 0.930 457 K CB 0.088 32.570 32.500 -0.030 0.000 0.716 457 K HN 0.275 nan 8.250 nan 0.000 0.444 458 K N -0.925 119.443 120.400 -0.053 0.000 2.166 458 K HA -0.041 4.278 4.320 -0.001 0.000 0.201 458 K C 2.118 178.693 176.600 -0.042 0.000 1.052 458 K CA 1.302 57.564 56.287 -0.042 0.000 0.969 458 K CB 0.078 32.553 32.500 -0.041 0.000 0.761 458 K HN 0.105 nan 8.250 nan 0.000 0.459 459 T N 0.773 115.293 114.554 -0.056 0.000 2.978 459 T HA -0.032 4.318 4.350 -0.001 0.000 0.262 459 T C 0.213 174.893 174.700 -0.033 0.000 1.063 459 T CA 0.776 62.850 62.100 -0.044 0.000 1.140 459 T CB 0.181 69.017 68.868 -0.053 0.000 0.886 459 T HN -0.022 nan 8.240 nan 0.000 0.470 460 E N 2.306 122.475 120.200 -0.053 0.000 2.400 460 E HA 0.211 4.561 4.350 -0.001 0.000 0.232 460 E C 1.133 177.711 176.600 -0.037 0.000 0.988 460 E CA -0.112 56.264 56.400 -0.041 0.000 0.823 460 E CB 0.765 30.426 29.700 -0.065 0.000 1.246 460 E HN 0.549 nan 8.360 nan 0.000 0.441 461 T N -1.529 113.012 114.554 -0.021 0.000 2.929 461 T HA -0.186 4.164 4.350 -0.001 0.000 0.271 461 T C 0.885 175.581 174.700 -0.006 0.000 1.085 461 T CA 1.208 63.300 62.100 -0.013 0.000 1.125 461 T CB -0.090 68.772 68.868 -0.008 0.000 0.874 461 T HN 0.172 nan 8.240 nan 0.000 0.494 462 D N -0.084 120.311 120.400 -0.008 0.000 2.340 462 D HA 0.185 4.824 4.640 -0.001 0.000 0.220 462 D C 0.584 176.890 176.300 0.009 0.000 1.039 462 D CA -0.027 53.973 54.000 0.000 0.000 0.866 462 D CB -0.238 40.560 40.800 -0.003 0.000 0.913 462 D HN 0.412 nan 8.370 nan 0.000 0.523 463 M N -0.392 119.209 119.600 0.001 0.000 2.724 463 M HA 0.470 4.949 4.480 -0.001 0.000 0.310 463 M C -0.786 175.555 176.300 0.068 0.000 1.217 463 M CA -0.810 54.508 55.300 0.030 0.000 0.894 463 M CB 2.552 35.113 32.600 -0.066 0.000 1.719 463 M HN -0.129 nan 8.290 nan 0.000 0.479 464 S N 1.276 117.068 115.700 0.153 0.000 2.535 464 S HA 0.456 4.926 4.470 -0.001 0.000 0.272 464 S C -1.371 173.361 174.600 0.221 0.000 1.149 464 S CA -0.756 57.536 58.200 0.153 0.000 0.888 464 S CB 1.285 64.540 63.200 0.092 0.000 1.110 464 S HN 0.588 nan 8.310 nan 0.000 0.463 465 L N 4.590 125.939 121.223 0.210 0.000 2.483 465 L HA 0.207 4.546 4.340 -0.001 0.000 0.276 465 L C 1.007 177.994 176.870 0.196 0.000 1.213 465 L CA 0.451 55.419 54.840 0.213 0.000 0.843 465 L CB 0.186 42.365 42.059 0.199 0.000 1.107 465 L HN 0.861 nan 8.230 nan 0.000 0.487 466 H N 5.579 124.700 119.070 0.086 0.000 2.815 466 H HA 0.049 4.605 4.556 -0.001 0.000 0.350 466 H C -1.770 173.594 175.328 0.059 0.000 1.080 466 H CA -1.265 54.821 56.048 0.063 0.000 1.433 466 H CB 1.163 30.948 29.762 0.038 0.000 1.432 466 H HN 0.349 nan 8.280 nan 0.000 0.592 467 P HA -0.231 nan 4.420 nan 0.000 0.217 467 P C 2.107 179.539 177.300 0.220 0.000 1.162 467 P CA 1.293 64.448 63.100 0.090 0.000 0.901 467 P CB 0.155 31.817 31.700 -0.063 0.000 0.793 468 L N -1.465 120.007 121.223 0.415 0.000 1.971 468 L HA -0.234 4.106 4.340 -0.001 0.000 0.215 468 L C 2.161 179.082 176.870 0.085 0.000 1.072 468 L CA 1.808 56.746 54.840 0.164 0.000 0.758 468 L CB -0.880 41.186 42.059 0.012 0.000 0.889 468 L HN -0.043 nan 8.230 nan 0.000 0.433 469 L N -0.378 120.914 121.223 0.115 0.000 2.079 469 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 469 L C 2.565 179.561 176.870 0.210 0.000 1.081 469 L CA 1.626 56.548 54.840 0.136 0.000 0.752 469 L CB -1.007 41.184 42.059 0.220 0.000 0.896 469 L HN 0.358 nan 8.230 nan 0.000 0.433 470 Q N -1.035 118.887 119.800 0.204 0.000 2.050 470 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 470 Q C 2.185 178.256 176.000 0.119 0.000 0.980 470 Q CA 1.660 57.572 55.803 0.181 0.000 0.840 470 Q CB 0.014 28.829 28.738 0.129 0.000 0.898 470 Q HN 0.346 nan 8.270 nan 0.000 0.424 471 E N 0.687 120.928 120.200 0.069 0.000 2.110 471 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 471 E C 1.636 178.217 176.600 -0.031 0.000 0.988 471 E CA 1.068 57.481 56.400 0.022 0.000 0.804 471 E CB -0.207 29.502 29.700 0.014 0.000 0.745 471 E HN 0.366 nan 8.360 nan 0.000 0.458 472 I N -0.442 120.081 120.570 -0.079 0.000 2.226 472 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 472 I C 1.529 177.478 176.117 -0.280 0.000 1.100 472 I CA 1.158 62.327 61.300 -0.218 0.000 1.374 472 I CB -0.235 37.593 38.000 -0.286 0.000 1.057 472 I HN 0.167 nan 8.210 nan 0.000 0.413 473 Y N 0.689 120.960 120.300 -0.049 0.000 2.544 473 Y HA 0.042 4.591 4.550 -0.001 0.000 0.286 473 Y C 1.309 177.176 175.900 -0.055 0.000 1.141 473 Y CA 0.136 58.193 58.100 -0.071 0.000 1.299 473 Y CB -0.353 38.082 38.460 -0.043 0.000 1.030 473 Y HN 0.014 nan 8.280 nan 0.000 0.543 474 K N 1.687 122.138 120.400 0.084 0.000 2.412 474 K HA -0.069 4.251 4.320 -0.001 0.000 0.284 474 K C -0.400 176.217 176.600 0.028 0.000 1.046 474 K CA 0.308 56.627 56.287 0.054 0.000 0.999 474 K CB 0.064 32.587 32.500 0.038 0.000 0.941 474 K HN 0.221 nan 8.250 nan 0.000 0.474 475 D N 1.594 122.022 120.400 0.046 0.000 2.751 475 D HA -0.239 4.400 4.640 -0.001 0.000 0.233 475 D C -0.044 176.301 176.300 0.075 0.000 1.149 475 D CA 0.727 54.760 54.000 0.056 0.000 0.682 475 D CB -1.070 39.762 40.800 0.052 0.000 1.068 475 D HN 0.339 nan 8.370 nan 0.000 0.429 476 L N 0.000 121.260 121.223 0.061 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.877 54.840 0.062 0.000 0.813 476 L CB 0.000 42.073 42.059 0.023 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502