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 1r55_1_A DATA FIRST_RESID 208 DATA SEQUENCE TRKYLELYIV ADHTLFLTRH RNLQHTKQRL LEVANYVDQL LRTLDIQVAL DATA SEQUENCE TGLEVWTERD RSRVTQDANA TLWAFLQWRR GLWAQRPHDS AQLLTGRAFQ DATA SEQUENCE GATVGLAPVE GMcRAESSGG VSTDHSELPI GAAATMAHEI GHSLGLSHDP DATA SEQUENCE DGccVEAAAE SGGcVMAAAT GHPFPRVFSA cSRRQLRAFF RKGGGAcLSN DATA SEQUENCE APS 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 208 T HA 0.000 nan 4.350 nan 0.000 0.228 208 T C 0.000 174.671 174.700 -0.048 0.000 1.109 208 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 208 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 209 R N 2.217 122.715 120.500 -0.004 0.000 2.732 209 R HA 0.953 5.292 4.340 -0.002 0.000 0.278 209 R C -0.605 175.630 176.300 -0.110 0.000 0.976 209 R CA -0.929 55.124 56.100 -0.080 0.000 0.963 209 R CB 0.542 30.811 30.300 -0.051 0.000 1.150 209 R HN 0.449 nan 8.270 nan 0.000 0.478 210 K N 1.800 122.025 120.400 -0.291 0.000 2.206 210 K HA 0.502 4.821 4.320 -0.002 0.000 0.264 210 K C -1.352 175.045 176.600 -0.339 0.000 0.967 210 K CA -0.533 55.628 56.287 -0.209 0.000 0.844 210 K CB 1.461 33.840 32.500 -0.203 0.000 1.099 210 K HN 0.626 nan 8.250 nan 0.000 0.441 211 Y N 1.051 121.361 120.300 0.016 0.000 2.442 211 Y HA 0.406 4.956 4.550 -0.001 0.000 0.344 211 Y C -0.412 175.535 175.900 0.079 0.000 0.976 211 Y CA -1.149 56.978 58.100 0.044 0.000 1.040 211 Y CB 1.743 40.223 38.460 0.034 0.000 1.228 211 Y HN 0.350 nan 8.280 nan 0.000 0.451 212 L N 3.370 124.726 121.223 0.222 0.000 2.294 212 L HA 0.498 4.837 4.340 -0.002 0.000 0.283 212 L C -0.615 176.374 176.870 0.198 0.000 1.015 212 L CA -0.481 54.477 54.840 0.197 0.000 0.831 212 L CB 0.990 43.144 42.059 0.158 0.000 1.217 212 L HN 0.605 nan 8.230 nan 0.000 0.420 213 E N 5.127 125.452 120.200 0.208 0.000 2.052 213 E HA 0.247 4.596 4.350 -0.002 0.000 0.283 213 E C -1.016 175.736 176.600 0.253 0.000 1.071 213 E CA -0.372 56.153 56.400 0.209 0.000 0.851 213 E CB 1.088 30.908 29.700 0.200 0.000 1.066 213 E HN 0.415 nan 8.360 nan 0.000 0.396 214 L N 4.421 125.768 121.223 0.207 0.000 2.295 214 L HA 0.356 4.695 4.340 -0.002 0.000 0.285 214 L C -1.501 175.480 176.870 0.186 0.000 1.035 214 L CA -0.634 54.327 54.840 0.201 0.000 0.806 214 L CB 0.588 42.728 42.059 0.137 0.000 1.214 214 L HN 0.417 nan 8.230 nan 0.000 0.426 215 Y N 5.576 125.898 120.300 0.037 0.000 2.341 215 Y HA 0.597 5.146 4.550 -0.002 0.000 0.338 215 Y C -0.845 175.060 175.900 0.008 0.000 0.965 215 Y CA -0.566 57.508 58.100 -0.044 0.000 1.108 215 Y CB 1.424 39.693 38.460 -0.319 0.000 1.180 215 Y HN 0.653 nan 8.280 nan 0.000 0.458 216 I N 6.640 127.104 120.570 -0.176 0.000 2.474 216 I HA 0.616 4.785 4.170 -0.002 0.000 0.294 216 I C -1.530 174.509 176.117 -0.131 0.000 1.005 216 I CA -0.856 60.399 61.300 -0.075 0.000 1.113 216 I CB 1.238 39.181 38.000 -0.096 0.000 1.289 216 I HN 0.411 nan 8.210 nan 0.000 0.436 217 V N 6.736 126.595 119.914 -0.091 0.000 2.604 217 V HA 0.687 4.806 4.120 -0.002 0.000 0.305 217 V C -0.056 175.781 176.094 -0.427 0.000 1.043 217 V CA -0.627 61.513 62.300 -0.268 0.000 0.888 217 V CB 1.593 33.244 31.823 -0.286 0.000 0.995 217 V HN 0.801 nan 8.190 nan 0.000 0.429 218 A N 3.351 125.904 122.820 -0.445 0.000 2.288 218 A HA 0.717 5.036 4.320 -0.002 0.000 0.320 218 A C -0.183 177.139 177.584 -0.437 0.000 1.217 218 A CA -0.624 51.212 52.037 -0.335 0.000 0.840 218 A CB 0.546 19.448 19.000 -0.164 0.000 1.179 218 A HN 0.918 nan 8.150 nan 0.000 0.504 219 D N 1.120 121.324 120.400 -0.326 0.000 2.433 219 D HA 0.026 4.665 4.640 -0.002 0.000 0.255 219 D C 0.849 177.246 176.300 0.162 0.000 1.226 219 D CA -0.106 53.836 54.000 -0.097 0.000 1.015 219 D CB 0.159 40.961 40.800 0.003 0.000 1.091 219 D HN 0.600 nan 8.370 nan 0.000 0.527 220 H N -0.630 118.586 119.070 0.242 0.000 2.387 220 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 220 H C 1.620 177.063 175.328 0.192 0.000 1.090 220 H CA 2.604 58.793 56.048 0.235 0.000 1.332 220 H CB -0.208 29.675 29.762 0.202 0.000 1.386 220 H HN 0.423 nan 8.280 nan 0.000 0.516 221 T N 0.581 115.200 114.554 0.109 0.000 2.746 221 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 221 T C 2.026 176.692 174.700 -0.057 0.000 1.039 221 T CA 1.213 63.308 62.100 -0.009 0.000 1.142 221 T CB -0.412 68.455 68.868 -0.001 0.000 0.866 221 T HN 0.175 nan 8.240 nan 0.000 0.444 222 L N 0.636 121.843 121.223 -0.028 0.000 2.046 222 L HA 0.039 4.378 4.340 -0.002 0.000 0.208 222 L C 2.008 178.873 176.870 -0.008 0.000 1.077 222 L CA 1.550 56.365 54.840 -0.043 0.000 0.747 222 L CB -0.811 41.217 42.059 -0.052 0.000 0.896 222 L HN 0.222 nan 8.230 nan 0.000 0.432 223 F N -0.318 119.552 119.950 -0.133 0.000 2.126 223 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 223 F C 2.053 177.748 175.800 -0.175 0.000 1.096 223 F CA 1.780 59.703 58.000 -0.129 0.000 1.255 223 F CB -0.404 38.525 39.000 -0.118 0.000 0.997 223 F HN 0.049 nan 8.300 nan 0.000 0.479 224 L N -0.256 120.784 121.223 -0.304 0.000 2.093 224 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 224 L C 2.506 179.162 176.870 -0.356 0.000 1.085 224 L CA 1.745 56.352 54.840 -0.388 0.000 0.755 224 L CB -1.345 40.545 42.059 -0.283 0.000 0.904 224 L HN 0.306 nan 8.230 nan 0.000 0.435 225 T N -3.259 111.136 114.554 -0.266 0.000 3.035 225 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 225 T C 1.632 176.149 174.700 -0.305 0.000 1.109 225 T CA 0.458 62.396 62.100 -0.270 0.000 1.119 225 T CB -0.130 68.636 68.868 -0.169 0.000 0.900 225 T HN 0.142 nan 8.240 nan 0.000 0.503 226 R N 0.697 121.046 120.500 -0.252 0.000 2.586 226 R HA 0.171 4.511 4.340 -0.002 0.000 0.306 226 R C -0.332 175.891 176.300 -0.128 0.000 1.079 226 R CA -0.156 55.873 56.100 -0.117 0.000 1.083 226 R CB -0.747 29.528 30.300 -0.041 0.000 1.306 226 R HN 0.640 nan 8.270 nan 0.000 0.567 227 H N 0.402 119.308 119.070 -0.272 0.000 2.741 227 H HA -0.190 4.365 4.556 -0.002 0.000 0.305 227 H C 0.048 175.128 175.328 -0.414 0.000 1.169 227 H CA 0.941 56.819 56.048 -0.284 0.000 1.144 227 H CB -1.505 28.131 29.762 -0.209 0.000 1.397 227 H HN 0.303 nan 8.280 nan 0.000 0.409 228 R N -1.430 118.644 120.500 -0.709 0.000 3.627 228 R HA -0.223 4.116 4.340 -0.002 0.000 0.281 228 R C -0.307 175.616 176.300 -0.629 0.000 1.140 228 R CA 0.814 56.142 56.100 -1.286 0.000 0.761 228 R CB -1.184 28.753 30.300 -0.605 0.000 1.181 228 R HN 0.501 nan 8.270 nan 0.000 0.472 229 N N 1.201 119.700 118.700 -0.335 0.000 2.500 229 N HA 0.044 4.783 4.740 -0.002 0.000 0.236 229 N C 0.879 176.535 175.510 0.242 0.000 1.022 229 N CA -0.168 52.881 53.050 -0.001 0.000 0.935 229 N CB 1.150 39.598 38.487 -0.065 0.000 1.147 229 N HN 0.112 nan 8.380 nan 0.000 0.512 230 L N 4.198 125.659 121.223 0.398 0.000 2.012 230 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 230 L C 2.224 179.225 176.870 0.219 0.000 1.073 230 L CA 2.005 57.063 54.840 0.363 0.000 0.748 230 L CB -0.680 41.521 42.059 0.236 0.000 0.891 230 L HN 0.586 nan 8.230 nan 0.000 0.431 231 Q N -0.802 119.115 119.800 0.195 0.000 2.061 231 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 231 Q C 2.254 178.337 176.000 0.137 0.000 0.984 231 Q CA 2.155 58.049 55.803 0.153 0.000 0.846 231 Q CB -0.460 28.383 28.738 0.175 0.000 0.902 231 Q HN 0.712 nan 8.270 nan 0.000 0.421 232 H N -1.490 117.609 119.070 0.047 0.000 2.495 232 H HA 0.003 4.558 4.556 -0.002 0.000 0.287 232 H C 1.527 176.876 175.328 0.036 0.000 1.033 232 H CA 1.340 57.406 56.048 0.030 0.000 1.307 232 H CB 0.432 30.206 29.762 0.019 0.000 1.401 232 H HN 0.307 nan 8.280 nan 0.000 0.555 233 T N 0.691 115.354 114.554 0.181 0.000 2.812 233 T HA -0.059 4.290 4.350 -0.002 0.000 0.264 233 T C 1.955 176.690 174.700 0.058 0.000 1.042 233 T CA 0.767 62.945 62.100 0.131 0.000 1.140 233 T CB 0.125 69.134 68.868 0.235 0.000 0.870 233 T HN 0.330 nan 8.240 nan 0.000 0.445 234 K N 0.823 121.255 120.400 0.053 0.000 2.097 234 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 234 K C 2.501 179.087 176.600 -0.024 0.000 1.049 234 K CA 1.058 57.346 56.287 0.001 0.000 0.933 234 K CB -0.130 32.373 32.500 0.004 0.000 0.717 234 K HN 0.142 nan 8.250 nan 0.000 0.442 235 Q N 1.375 121.156 119.800 -0.032 0.000 2.124 235 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 235 Q C 1.958 177.931 176.000 -0.046 0.000 0.977 235 Q CA 1.545 57.309 55.803 -0.065 0.000 0.850 235 Q CB -0.088 28.568 28.738 -0.137 0.000 0.901 235 Q HN 0.047 nan 8.270 nan 0.000 0.429 236 R N -0.263 120.222 120.500 -0.026 0.000 2.081 236 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 236 R C 2.011 178.292 176.300 -0.032 0.000 1.131 236 R CA 1.515 57.602 56.100 -0.022 0.000 0.960 236 R CB -0.639 29.652 30.300 -0.015 0.000 0.856 236 R HN 0.420 nan 8.270 nan 0.000 0.436 237 L N -0.089 121.109 121.223 -0.042 0.000 2.083 237 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 237 L C 2.328 179.170 176.870 -0.047 0.000 1.083 237 L CA 1.186 55.992 54.840 -0.056 0.000 0.752 237 L CB -0.475 41.537 42.059 -0.078 0.000 0.899 237 L HN 0.224 nan 8.230 nan 0.000 0.433 238 L N -0.499 120.697 121.223 -0.046 0.000 2.046 238 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 238 L C 2.532 179.379 176.870 -0.038 0.000 1.077 238 L CA 1.341 56.154 54.840 -0.045 0.000 0.747 238 L CB -0.436 41.593 42.059 -0.050 0.000 0.896 238 L HN 0.303 nan 8.230 nan 0.000 0.432 239 E N -0.580 119.606 120.200 -0.024 0.000 2.152 239 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 239 E C 2.283 178.930 176.600 0.079 0.000 0.983 239 E CA 0.900 57.300 56.400 0.000 0.000 0.818 239 E CB 0.051 29.771 29.700 0.034 0.000 0.758 239 E HN 0.270 nan 8.360 nan 0.000 0.467 240 V N 1.404 121.352 119.914 0.057 0.000 2.358 240 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 240 V C 2.326 178.460 176.094 0.067 0.000 1.047 240 V CA 1.765 64.108 62.300 0.072 0.000 1.035 240 V CB -0.532 31.283 31.823 -0.013 0.000 0.658 240 V HN 0.288 nan 8.190 nan 0.000 0.452 241 A N 0.043 122.875 122.820 0.019 0.000 1.972 241 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 241 A C 2.175 179.765 177.584 0.011 0.000 1.169 241 A CA 2.038 54.084 52.037 0.015 0.000 0.635 241 A CB -0.849 18.146 19.000 -0.009 0.000 0.810 241 A HN 0.665 nan 8.150 nan 0.000 0.446 242 N N -1.709 116.970 118.700 -0.034 0.000 2.120 242 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 242 N C 1.640 177.077 175.510 -0.121 0.000 1.024 242 N CA 1.542 54.525 53.050 -0.112 0.000 0.852 242 N CB -0.221 38.135 38.487 -0.218 0.000 1.003 242 N HN 0.506 nan 8.380 nan 0.000 0.424 243 Y N 0.912 121.206 120.300 -0.010 0.000 2.293 243 Y HA -0.057 4.492 4.550 -0.001 0.000 0.291 243 Y C 2.432 178.340 175.900 0.015 0.000 1.137 243 Y CA 0.542 58.639 58.100 -0.006 0.000 1.202 243 Y CB -0.379 38.062 38.460 -0.032 0.000 0.990 243 Y HN -0.084 nan 8.280 nan 0.000 0.537 244 V N 0.048 120.057 119.914 0.159 0.000 2.407 244 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 244 V C 2.052 178.220 176.094 0.123 0.000 1.055 244 V CA 2.200 64.580 62.300 0.133 0.000 1.049 244 V CB -0.570 31.315 31.823 0.103 0.000 0.662 244 V HN 0.349 nan 8.190 nan 0.000 0.455 245 D N -0.246 120.203 120.400 0.081 0.000 2.097 245 D HA -0.207 4.432 4.640 -0.002 0.000 0.195 245 D C 2.248 178.589 176.300 0.068 0.000 0.989 245 D CA 1.607 55.644 54.000 0.062 0.000 0.827 245 D CB -0.114 40.702 40.800 0.027 0.000 0.966 245 D HN 0.535 nan 8.370 nan 0.000 0.456 246 Q N -0.735 119.103 119.800 0.063 0.000 2.061 246 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 246 Q C 2.250 178.325 176.000 0.124 0.000 0.984 246 Q CA 0.959 56.807 55.803 0.075 0.000 0.846 246 Q CB -0.111 28.672 28.738 0.075 0.000 0.902 246 Q HN 0.288 nan 8.270 nan 0.000 0.421 247 L N 0.280 121.603 121.223 0.166 0.000 2.027 247 L HA -0.162 4.178 4.340 -0.002 0.000 0.206 247 L C 2.141 179.219 176.870 0.347 0.000 1.074 247 L CA 1.550 56.522 54.840 0.220 0.000 0.745 247 L CB -0.604 41.566 42.059 0.185 0.000 0.898 247 L HN 0.215 nan 8.230 nan 0.000 0.433 248 L N -1.206 120.177 121.223 0.266 0.000 2.275 248 L HA -0.162 4.177 4.340 -0.002 0.000 0.215 248 L C 2.504 179.417 176.870 0.072 0.000 1.119 248 L CA 0.731 55.664 54.840 0.155 0.000 0.790 248 L CB -0.389 41.723 42.059 0.089 0.000 0.919 248 L HN 0.232 nan 8.230 nan 0.000 0.443 249 R N -0.357 120.192 120.500 0.082 0.000 2.285 249 R HA -0.098 4.241 4.340 -0.002 0.000 0.213 249 R C 2.055 178.387 176.300 0.054 0.000 1.068 249 R CA 1.505 57.629 56.100 0.040 0.000 1.004 249 R CB -0.275 30.044 30.300 0.030 0.000 0.873 249 R HN 0.451 nan 8.270 nan 0.000 0.467 250 T N -2.349 112.273 114.554 0.114 0.000 3.148 250 T HA 0.089 4.438 4.350 -0.002 0.000 0.253 250 T C 1.381 176.134 174.700 0.088 0.000 1.134 250 T CA 0.443 62.617 62.100 0.123 0.000 1.051 250 T CB 0.116 69.099 68.868 0.191 0.000 0.959 250 T HN 0.139 nan 8.240 nan 0.000 0.525 251 L N 0.341 121.571 121.223 0.012 0.000 2.766 251 L HA 0.324 4.663 4.340 -0.002 0.000 0.242 251 L C 0.478 177.332 176.870 -0.027 0.000 1.136 251 L CA -0.035 54.759 54.840 -0.076 0.000 0.933 251 L CB 0.124 42.010 42.059 -0.289 0.000 1.241 251 L HN 0.184 nan 8.230 nan 0.000 0.522 252 D N 1.224 121.614 120.400 -0.017 0.000 2.907 252 D HA -0.199 4.440 4.640 -0.002 0.000 0.226 252 D C -0.317 175.941 176.300 -0.071 0.000 1.141 252 D CA 0.790 54.767 54.000 -0.037 0.000 0.779 252 D CB -0.969 39.813 40.800 -0.030 0.000 1.095 252 D HN 0.233 nan 8.370 nan 0.000 0.430 253 I N 0.996 121.533 120.570 -0.056 0.000 2.406 253 I HA 0.233 4.402 4.170 -0.002 0.000 0.290 253 I C 0.523 176.599 176.117 -0.069 0.000 0.999 253 I CA -0.723 60.539 61.300 -0.065 0.000 1.124 253 I CB 1.791 39.794 38.000 0.004 0.000 1.289 253 I HN -0.040 nan 8.210 nan 0.000 0.441 254 Q N 5.437 125.152 119.800 -0.142 0.000 2.241 254 Q HA 0.527 4.866 4.340 -0.002 0.000 0.254 254 Q C -1.432 174.589 176.000 0.035 0.000 0.917 254 Q CA -0.645 55.114 55.803 -0.073 0.000 0.919 254 Q CB 2.022 30.670 28.738 -0.149 0.000 1.237 254 Q HN 0.493 nan 8.270 nan 0.000 0.434 255 V N 2.415 122.369 119.914 0.067 0.000 2.481 255 V HA 0.652 4.771 4.120 -0.002 0.000 0.286 255 V C -0.377 175.785 176.094 0.113 0.000 1.042 255 V CA -0.539 61.821 62.300 0.099 0.000 0.928 255 V CB 1.272 33.144 31.823 0.082 0.000 0.986 255 V HN 0.847 nan 8.190 nan 0.000 0.462 256 A N 5.000 127.900 122.820 0.133 0.000 2.310 256 A HA 0.668 4.987 4.320 -0.002 0.000 0.304 256 A C -0.825 176.815 177.584 0.094 0.000 1.231 256 A CA -0.568 51.538 52.037 0.114 0.000 0.799 256 A CB 0.774 19.853 19.000 0.133 0.000 1.162 256 A HN 0.756 nan 8.150 nan 0.000 0.486 257 L N 3.776 125.035 121.223 0.059 0.000 2.536 257 L HA 0.234 4.573 4.340 -0.002 0.000 0.282 257 L C 1.283 178.174 176.870 0.036 0.000 1.147 257 L CA 0.941 55.801 54.840 0.034 0.000 0.936 257 L CB -0.323 41.733 42.059 -0.005 0.000 1.279 257 L HN 0.792 nan 8.230 nan 0.000 0.461 258 T N 2.656 117.258 114.554 0.081 0.000 2.770 258 T HA 0.185 4.534 4.350 -0.002 0.000 0.263 258 T C 0.699 175.452 174.700 0.089 0.000 1.039 258 T CA 1.025 63.195 62.100 0.117 0.000 1.142 258 T CB -0.075 68.929 68.868 0.226 0.000 0.868 258 T HN 0.715 nan 8.240 nan 0.000 0.435 259 G N -0.331 108.456 108.800 -0.023 0.000 2.692 259 G HA2 0.662 4.621 3.960 -0.002 0.000 0.291 259 G HA3 0.662 4.621 3.960 -0.002 0.000 0.291 259 G C -2.246 172.190 174.900 -0.772 0.000 1.423 259 G CA -0.682 44.242 45.100 -0.294 0.000 0.843 259 G HN 0.332 nan 8.290 nan 0.000 0.486 260 L N -0.232 120.611 121.223 -0.634 0.000 2.455 260 L HA 0.857 5.197 4.340 -0.002 0.000 0.264 260 L C -1.131 175.564 176.870 -0.291 0.000 0.968 260 L CA -0.625 53.933 54.840 -0.470 0.000 0.827 260 L CB 2.428 44.354 42.059 -0.223 0.000 1.317 260 L HN 0.684 nan 8.230 nan 0.000 0.407 261 E N 3.048 123.130 120.200 -0.196 0.000 2.321 261 E HA 0.590 4.939 4.350 -0.002 0.000 0.278 261 E C -2.010 174.532 176.600 -0.097 0.000 0.902 261 E CA -0.692 55.711 56.400 0.005 0.000 0.758 261 E CB 2.661 32.540 29.700 0.298 0.000 1.213 261 E HN 0.402 nan 8.360 nan 0.000 0.426 262 V N 3.697 123.587 119.914 -0.040 0.000 2.444 262 V HA 0.298 4.417 4.120 -0.002 0.000 0.294 262 V C -0.746 175.363 176.094 0.025 0.000 1.022 262 V CA -0.794 61.443 62.300 -0.105 0.000 0.850 262 V CB 1.196 32.952 31.823 -0.111 0.000 0.992 262 V HN 0.690 nan 8.190 nan 0.000 0.426 263 W N 4.462 125.695 121.300 -0.111 0.000 1.836 263 W HA 0.256 4.915 4.660 -0.002 0.000 0.449 263 W C 1.683 178.122 176.519 -0.133 0.000 0.787 263 W CA -0.572 56.713 57.345 -0.099 0.000 1.729 263 W CB -0.629 28.794 29.460 -0.062 0.000 1.802 263 W HN 0.864 nan 8.180 nan 0.000 0.257 264 T N -2.320 112.135 114.554 -0.165 0.000 2.915 264 T HA -0.230 4.119 4.350 -0.002 0.000 0.269 264 T C 1.157 175.880 174.700 0.039 0.000 1.071 264 T CA 1.764 63.527 62.100 -0.562 0.000 1.132 264 T CB 0.187 68.676 68.868 -0.631 0.000 0.878 264 T HN 0.490 nan 8.240 nan 0.000 0.479 265 E N 1.174 121.392 120.200 0.032 0.000 2.364 265 E HA 0.178 4.527 4.350 -0.002 0.000 0.203 265 E C 1.002 177.369 176.600 -0.389 0.000 0.888 265 E CA -0.546 55.828 56.400 -0.043 0.000 0.989 265 E CB 0.305 29.985 29.700 -0.033 0.000 0.985 265 E HN 0.637 nan 8.360 nan 0.000 0.499 266 R N 0.659 120.954 120.500 -0.342 0.000 2.634 266 R HA 0.283 4.622 4.340 -0.002 0.000 0.263 266 R C -1.794 174.317 176.300 -0.316 0.000 1.060 266 R CA -0.828 55.027 56.100 -0.410 0.000 0.898 266 R CB 0.932 31.060 30.300 -0.286 0.000 1.253 266 R HN -0.265 nan 8.270 nan 0.000 0.461 267 D N 1.669 121.927 120.400 -0.237 0.000 2.414 267 D HA 0.111 4.750 4.640 -0.002 0.000 0.242 267 D C 0.567 176.372 176.300 -0.825 0.000 1.129 267 D CA -0.192 53.614 54.000 -0.324 0.000 0.885 267 D CB 1.017 41.811 40.800 -0.009 0.000 1.198 267 D HN 0.367 nan 8.370 nan 0.000 0.437 268 R N 0.419 119.797 120.500 -1.871 0.000 2.246 268 R HA 0.047 4.386 4.340 -0.002 0.000 0.199 268 R C 0.528 176.315 176.300 -0.855 0.000 0.984 268 R CA 0.203 55.460 56.100 -1.404 0.000 1.015 268 R CB -0.264 28.923 30.300 -1.855 0.000 0.930 268 R HN 0.449 nan 8.270 nan 0.000 0.475 269 S N -1.277 114.004 115.700 -0.698 0.000 2.548 269 S HA 0.681 5.150 4.470 -0.002 0.000 0.286 269 S C -0.142 174.468 174.600 0.018 0.000 1.098 269 S CA -0.859 57.273 58.200 -0.114 0.000 0.930 269 S CB 2.171 65.484 63.200 0.187 0.000 1.070 269 S HN 0.241 nan 8.310 nan 0.000 0.480 270 R N 0.843 121.390 120.500 0.078 0.000 2.421 270 R HA 0.584 4.923 4.340 -0.002 0.000 0.305 270 R C -0.324 176.073 176.300 0.162 0.000 1.039 270 R CA -0.229 55.929 56.100 0.098 0.000 1.003 270 R CB -0.801 29.552 30.300 0.090 0.000 0.959 270 R HN 0.846 nan 8.270 nan 0.000 0.427 271 V N 3.781 123.794 119.914 0.166 0.000 2.357 271 V HA 0.603 4.722 4.120 -0.002 0.000 0.284 271 V C 0.650 176.854 176.094 0.183 0.000 1.018 271 V CA 0.112 62.536 62.300 0.206 0.000 0.841 271 V CB 1.294 33.239 31.823 0.204 0.000 0.991 271 V HN 1.142 nan 8.190 nan 0.000 0.437 272 T N 1.120 115.811 114.554 0.228 0.000 2.724 272 T HA 0.353 4.702 4.350 -0.002 0.000 0.274 272 T C 0.813 175.691 174.700 0.298 0.000 0.984 272 T CA -0.234 61.984 62.100 0.197 0.000 1.024 272 T CB 1.730 70.686 68.868 0.147 0.000 1.320 272 T HN 0.558 nan 8.240 nan 0.000 0.555 273 Q N -0.164 119.772 119.800 0.228 0.000 2.436 273 Q HA 0.015 4.354 4.340 -0.002 0.000 0.209 273 Q C 0.102 176.297 176.000 0.324 0.000 0.965 273 Q CA 0.661 56.635 55.803 0.285 0.000 0.910 273 Q CB -0.200 28.630 28.738 0.154 0.000 0.980 273 Q HN 0.604 nan 8.270 nan 0.000 0.491 274 D N 0.534 121.050 120.400 0.193 0.000 2.365 274 D HA 0.228 4.867 4.640 -0.002 0.000 0.237 274 D C 0.529 176.750 176.300 -0.132 0.000 1.190 274 D CA 0.196 54.229 54.000 0.055 0.000 0.867 274 D CB 1.330 42.164 40.800 0.057 0.000 1.050 274 D HN 0.238 nan 8.370 nan 0.000 0.491 275 A N 4.609 127.155 122.820 -0.456 0.000 1.908 275 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 275 A C 1.988 179.305 177.584 -0.445 0.000 1.181 275 A CA 1.714 53.107 52.037 -1.074 0.000 0.627 275 A CB -0.508 17.904 19.000 -0.980 0.000 0.818 275 A HN 0.648 nan 8.150 nan 0.000 0.445 276 N N -0.045 118.554 118.700 -0.168 0.000 2.142 276 N HA -0.050 4.689 4.740 -0.002 0.000 0.186 276 N C 1.747 177.360 175.510 0.171 0.000 1.023 276 N CA 1.886 54.964 53.050 0.046 0.000 0.852 276 N CB -0.360 38.190 38.487 0.105 0.000 0.998 276 N HN 0.348 nan 8.380 nan 0.000 0.424 277 A N -0.705 122.179 122.820 0.107 0.000 1.902 277 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 277 A C 2.285 179.971 177.584 0.171 0.000 1.181 277 A CA 2.102 54.233 52.037 0.156 0.000 0.623 277 A CB -1.232 17.832 19.000 0.107 0.000 0.818 277 A HN 0.426 nan 8.150 nan 0.000 0.443 278 T N 0.100 114.713 114.554 0.099 0.000 2.746 278 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 278 T C 1.849 176.637 174.700 0.148 0.000 1.039 278 T CA 1.483 63.668 62.100 0.142 0.000 1.142 278 T CB -0.394 68.566 68.868 0.155 0.000 0.866 278 T HN 0.365 nan 8.240 nan 0.000 0.444 279 L N -0.136 121.105 121.223 0.031 0.000 1.989 279 L HA -0.027 4.312 4.340 -0.002 0.000 0.211 279 L C 1.985 178.812 176.870 -0.072 0.000 1.071 279 L CA 1.749 56.556 54.840 -0.054 0.000 0.749 279 L CB -0.821 41.098 42.059 -0.233 0.000 0.890 279 L HN 0.363 nan 8.230 nan 0.000 0.431 280 W N -0.635 120.744 121.300 0.132 0.000 2.467 280 W HA 0.057 4.716 4.660 -0.002 0.000 0.275 280 W C 2.516 179.130 176.519 0.158 0.000 1.239 280 W CA 1.176 58.597 57.345 0.126 0.000 1.266 280 W CB -0.570 28.933 29.460 0.071 0.000 1.112 280 W HN 0.281 nan 8.180 nan 0.000 0.576 281 A N -0.267 122.758 122.820 0.340 0.000 1.930 281 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 281 A C 1.764 179.559 177.584 0.352 0.000 1.175 281 A CA 1.340 53.556 52.037 0.297 0.000 0.627 281 A CB -1.151 17.999 19.000 0.250 0.000 0.815 281 A HN 0.320 nan 8.150 nan 0.000 0.443 282 F N 0.679 120.761 119.950 0.222 0.000 2.134 282 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 282 F C 1.850 177.845 175.800 0.324 0.000 1.097 282 F CA 1.506 59.685 58.000 0.300 0.000 1.264 282 F CB -0.346 38.780 39.000 0.209 0.000 1.001 282 F HN 0.130 nan 8.300 nan 0.000 0.479 283 L N -0.024 121.260 121.223 0.102 0.000 2.131 283 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 283 L C 2.583 179.464 176.870 0.018 0.000 1.092 283 L CA 1.761 56.574 54.840 -0.045 0.000 0.759 283 L CB -0.825 41.165 42.059 -0.115 0.000 0.903 283 L HN 0.298 nan 8.230 nan 0.000 0.435 284 Q N -0.464 119.419 119.800 0.138 0.000 2.079 284 Q HA -0.263 4.076 4.340 -0.002 0.000 0.200 284 Q C 2.184 178.241 176.000 0.095 0.000 0.974 284 Q CA 1.860 57.740 55.803 0.129 0.000 0.840 284 Q CB -0.288 28.554 28.738 0.174 0.000 0.898 284 Q HN 0.535 nan 8.270 nan 0.000 0.430 285 W N 1.314 122.593 121.300 -0.035 0.000 2.363 285 W HA -0.124 4.535 4.660 -0.001 0.000 0.296 285 W C 2.163 178.621 176.519 -0.101 0.000 1.212 285 W CA 1.545 58.864 57.345 -0.045 0.000 1.260 285 W CB -0.123 29.343 29.460 0.010 0.000 1.131 285 W HN 0.055 nan 8.180 nan 0.000 0.530 286 R N 0.653 120.994 120.500 -0.266 0.000 2.159 286 R HA -0.183 4.157 4.340 -0.002 0.000 0.237 286 R C 2.285 178.405 176.300 -0.299 0.000 1.131 286 R CA 1.643 57.476 56.100 -0.445 0.000 0.982 286 R CB -0.282 29.824 30.300 -0.324 0.000 0.868 286 R HN 0.240 nan 8.270 nan 0.000 0.453 287 R N -0.930 119.448 120.500 -0.204 0.000 2.083 287 R HA -0.105 4.234 4.340 -0.002 0.000 0.237 287 R C 2.361 178.600 176.300 -0.102 0.000 1.137 287 R CA 1.482 57.513 56.100 -0.115 0.000 0.951 287 R CB -0.575 29.677 30.300 -0.081 0.000 0.851 287 R HN 0.336 nan 8.270 nan 0.000 0.434 288 G N 1.359 110.021 108.800 -0.230 0.000 2.408 288 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 288 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 288 G C 1.391 176.111 174.900 -0.300 0.000 1.150 288 G CA 0.259 45.221 45.100 -0.230 0.000 0.776 288 G HN 0.170 nan 8.290 nan 0.000 0.542 289 L N -0.524 120.369 121.223 -0.550 0.000 2.017 289 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 289 L C 2.429 179.167 176.870 -0.221 0.000 1.073 289 L CA 1.802 56.313 54.840 -0.548 0.000 0.745 289 L CB -0.682 40.797 42.059 -0.967 0.000 0.894 289 L HN 0.386 nan 8.230 nan 0.000 0.432 290 W N 0.447 121.596 121.300 -0.251 0.000 2.325 290 W HA -0.264 4.395 4.660 -0.001 0.000 0.299 290 W C 2.365 178.780 176.519 -0.174 0.000 1.215 290 W CA 2.643 59.869 57.345 -0.198 0.000 1.244 290 W CB -0.394 28.899 29.460 -0.277 0.000 1.140 290 W HN 0.316 nan 8.180 nan 0.000 0.523 291 A N -0.606 122.199 122.820 -0.025 0.000 1.972 291 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 291 A C 1.937 179.387 177.584 -0.223 0.000 1.169 291 A CA 1.763 53.723 52.037 -0.129 0.000 0.635 291 A CB -0.485 18.504 19.000 -0.019 0.000 0.810 291 A HN 0.421 nan 8.150 nan 0.000 0.446 292 Q N -0.901 118.785 119.800 -0.190 0.000 2.324 292 Q HA 0.100 4.439 4.340 -0.002 0.000 0.207 292 Q C 0.193 176.094 176.000 -0.164 0.000 0.928 292 Q CA 0.608 56.319 55.803 -0.152 0.000 0.890 292 Q CB 0.329 29.008 28.738 -0.100 0.000 1.001 292 Q HN 0.626 nan 8.270 nan 0.000 0.517 293 R N 1.207 121.591 120.500 -0.193 0.000 2.547 293 R HA 0.389 4.728 4.340 -0.002 0.000 0.280 293 R C -2.619 173.589 176.300 -0.153 0.000 1.630 293 R CA -1.745 54.278 56.100 -0.127 0.000 1.470 293 R CB 1.194 31.468 30.300 -0.042 0.000 1.178 293 R HN -0.036 nan 8.270 nan 0.000 0.591 294 P HA -0.094 nan 4.420 nan 0.000 0.265 294 P C -0.648 176.595 177.300 -0.095 0.000 1.187 294 P CA 0.750 63.471 63.100 -0.632 0.000 0.766 294 P CB 0.511 31.860 31.700 -0.585 0.000 0.820 295 H N -0.187 118.920 119.070 0.062 0.000 2.917 295 H HA 0.280 4.835 4.556 -0.002 0.000 0.299 295 H C -0.714 174.827 175.328 0.355 0.000 1.418 295 H CA -0.619 55.563 56.048 0.224 0.000 1.138 295 H CB 0.360 30.274 29.762 0.253 0.000 1.830 295 H HN 0.168 nan 8.280 nan 0.000 0.514 296 D N 0.185 120.794 120.400 0.349 0.000 2.262 296 D HA 0.049 4.688 4.640 -0.002 0.000 0.212 296 D C 0.268 176.741 176.300 0.289 0.000 0.964 296 D CA 1.039 55.194 54.000 0.257 0.000 0.875 296 D CB 0.691 41.628 40.800 0.228 0.000 0.996 296 D HN 0.322 nan 8.370 nan 0.000 0.497 297 S N -0.694 115.262 115.700 0.428 0.000 2.548 297 S HA 0.655 5.124 4.470 -0.002 0.000 0.276 297 S C -1.618 173.229 174.600 0.412 0.000 1.129 297 S CA -0.651 57.772 58.200 0.372 0.000 0.931 297 S CB 1.590 64.932 63.200 0.237 0.000 1.068 297 S HN 0.106 nan 8.310 nan 0.000 0.480 298 A N 4.048 127.086 122.820 0.364 0.000 2.318 298 A HA 0.812 5.131 4.320 -0.002 0.000 0.324 298 A C -0.886 176.974 177.584 0.461 0.000 1.170 298 A CA -0.603 51.628 52.037 0.323 0.000 0.810 298 A CB 1.111 20.242 19.000 0.217 0.000 1.198 298 A HN 0.694 nan 8.150 nan 0.000 0.484 299 Q N 1.297 121.305 119.800 0.348 0.000 2.330 299 Q HA 0.409 4.748 4.340 -0.002 0.000 0.269 299 Q C -1.512 174.431 176.000 -0.094 0.000 1.022 299 Q CA -0.693 55.198 55.803 0.148 0.000 0.796 299 Q CB 2.297 31.086 28.738 0.085 0.000 1.271 299 Q HN 0.678 nan 8.270 nan 0.000 0.450 300 L N 3.523 124.436 121.223 -0.517 0.000 2.275 300 L HA 0.430 4.769 4.340 -0.002 0.000 0.288 300 L C -1.255 175.389 176.870 -0.377 0.000 1.046 300 L CA -0.562 53.827 54.840 -0.753 0.000 0.805 300 L CB 0.849 42.075 42.059 -1.389 0.000 1.193 300 L HN 0.515 nan 8.230 nan 0.000 0.426 301 L N 5.133 126.170 121.223 -0.311 0.000 2.294 301 L HA 0.547 4.886 4.340 -0.002 0.000 0.283 301 L C -0.197 176.549 176.870 -0.208 0.000 1.015 301 L CA 0.309 55.028 54.840 -0.202 0.000 0.831 301 L CB 1.317 43.277 42.059 -0.165 0.000 1.217 301 L HN 0.762 nan 8.230 nan 0.000 0.420 302 T N 2.237 116.691 114.554 -0.167 0.000 2.895 302 T HA 0.562 4.911 4.350 -0.002 0.000 0.283 302 T C 0.993 175.593 174.700 -0.166 0.000 1.014 302 T CA 0.003 62.007 62.100 -0.160 0.000 1.037 302 T CB 1.453 70.232 68.868 -0.148 0.000 1.006 302 T HN 0.716 nan 8.240 nan 0.000 0.468 303 G N 3.048 111.765 108.800 -0.138 0.000 3.042 303 G HA2 0.118 4.077 3.960 -0.002 0.000 0.212 303 G HA3 0.118 4.077 3.960 -0.002 0.000 0.212 303 G C 0.666 175.467 174.900 -0.165 0.000 1.166 303 G CA -0.169 44.851 45.100 -0.133 0.000 0.767 303 G HN 0.478 nan 8.290 nan 0.000 0.546 304 R N 0.656 121.019 120.500 -0.229 0.000 2.441 304 R HA 0.554 4.893 4.340 -0.002 0.000 0.284 304 R C -0.083 175.922 176.300 -0.493 0.000 1.070 304 R CA -0.296 55.630 56.100 -0.291 0.000 1.047 304 R CB 1.223 31.368 30.300 -0.259 0.000 1.016 304 R HN 0.102 nan 8.270 nan 0.000 0.477 305 A N 3.659 126.274 122.820 -0.340 0.000 2.290 305 A HA 0.584 4.903 4.320 -0.002 0.000 0.310 305 A C -0.715 176.712 177.584 -0.262 0.000 1.202 305 A CA -0.464 51.394 52.037 -0.299 0.000 0.837 305 A CB 0.261 19.189 19.000 -0.120 0.000 1.139 305 A HN 0.482 nan 8.150 nan 0.000 0.509 306 F N 0.421 120.379 119.950 0.014 0.000 2.377 306 F HA 0.411 4.936 4.527 -0.002 0.000 0.328 306 F C 0.981 176.789 175.800 0.013 0.000 1.094 306 F CA -0.419 57.591 58.000 0.017 0.000 1.093 306 F CB 1.102 40.114 39.000 0.019 0.000 1.214 306 F HN 0.697 nan 8.300 nan 0.000 0.518 307 Q N 0.397 120.343 119.800 0.243 0.000 2.373 307 Q HA 0.410 4.749 4.340 -0.002 0.000 0.255 307 Q C 0.905 176.968 176.000 0.106 0.000 0.980 307 Q CA 0.883 56.763 55.803 0.129 0.000 0.882 307 Q CB 0.700 29.499 28.738 0.100 0.000 1.249 307 Q HN 0.982 nan 8.270 nan 0.000 0.438 308 G N 2.076 110.917 108.800 0.068 0.000 2.143 308 G HA2 -0.232 3.728 3.960 -0.002 0.000 0.249 308 G HA3 -0.232 3.728 3.960 -0.002 0.000 0.249 308 G C 0.619 175.547 174.900 0.046 0.000 0.981 308 G CA 0.337 45.467 45.100 0.050 0.000 0.665 308 G HN 1.762 nan 8.290 nan 0.000 0.528 309 A N -2.585 120.267 122.820 0.053 0.000 2.945 309 A HA -0.151 4.168 4.320 -0.002 0.000 0.263 309 A C 1.106 178.713 177.584 0.039 0.000 1.293 309 A CA 2.444 54.500 52.037 0.032 0.000 0.944 309 A CB -2.361 16.642 19.000 0.004 0.000 1.093 309 A HN 1.940 nan 8.150 nan 0.000 0.786 310 T N 0.286 114.892 114.554 0.087 0.000 2.870 310 T HA 0.381 4.730 4.350 -0.002 0.000 0.300 310 T C 1.566 176.375 174.700 0.182 0.000 0.989 310 T CA 0.390 62.547 62.100 0.096 0.000 1.139 310 T CB 1.310 70.222 68.868 0.074 0.000 0.920 310 T HN 1.356 nan 8.240 nan 0.000 0.537 311 V N 0.500 120.478 119.914 0.107 0.000 3.605 311 V HA 0.641 4.760 4.120 -0.002 0.000 0.284 311 V C 0.742 176.966 176.094 0.216 0.000 1.386 311 V CA 0.373 62.758 62.300 0.143 0.000 1.053 311 V CB -0.154 31.622 31.823 -0.079 0.000 0.857 311 V HN 0.943 nan 8.190 nan 0.000 0.436 312 G N -0.153 108.740 108.800 0.154 0.000 2.632 312 G HA2 0.671 4.630 3.960 -0.002 0.000 0.292 312 G HA3 0.671 4.630 3.960 -0.002 0.000 0.292 312 G C -1.930 173.027 174.900 0.095 0.000 1.465 312 G CA -0.627 44.557 45.100 0.141 0.000 0.824 312 G HN 0.193 nan 8.290 nan 0.000 0.509 313 L N -0.209 121.054 121.223 0.067 0.000 2.518 313 L HA 0.879 5.218 4.340 -0.002 0.000 0.257 313 L C -0.339 176.548 176.870 0.030 0.000 0.980 313 L CA -0.999 53.863 54.840 0.035 0.000 0.837 313 L CB 2.459 44.481 42.059 -0.061 0.000 1.410 313 L HN 1.165 nan 8.230 nan 0.000 0.410 314 A N 1.830 124.657 122.820 0.012 0.000 2.594 314 A HA 0.789 5.108 4.320 -0.002 0.000 0.296 314 A C -3.002 174.554 177.584 -0.046 0.000 1.056 314 A CA -0.994 51.035 52.037 -0.013 0.000 0.693 314 A CB 1.623 20.676 19.000 0.088 0.000 1.278 314 A HN 0.335 nan 8.150 nan 0.000 0.408 315 P HA 0.365 nan 4.420 nan 0.000 0.276 315 P C -0.317 176.992 177.300 0.016 0.000 1.230 315 P CA -0.170 62.939 63.100 0.015 0.000 0.776 315 P CB 0.849 32.560 31.700 0.018 0.000 0.888 316 V N 3.957 123.874 119.914 0.005 0.000 2.637 316 V HA -0.006 4.113 4.120 -0.002 0.000 0.296 316 V C 1.152 177.256 176.094 0.018 0.000 1.046 316 V CA 0.197 62.493 62.300 -0.007 0.000 1.066 316 V CB -0.421 31.380 31.823 -0.037 0.000 0.968 316 V HN 0.755 nan 8.190 nan 0.000 0.483 317 E N 2.301 122.486 120.200 -0.025 0.000 2.883 317 E HA -0.231 4.118 4.350 -0.002 0.000 0.271 317 E C 1.395 178.066 176.600 0.118 0.000 1.049 317 E CA 0.602 57.023 56.400 0.035 0.000 0.817 317 E CB -1.106 28.674 29.700 0.132 0.000 1.407 317 E HN 1.048 nan 8.360 nan 0.000 0.434 318 G N 0.141 108.983 108.800 0.071 0.000 3.141 318 G HA2 0.120 4.079 3.960 -0.002 0.000 0.218 318 G HA3 0.120 4.079 3.960 -0.002 0.000 0.218 318 G C 0.456 175.400 174.900 0.074 0.000 1.170 318 G CA -0.178 44.967 45.100 0.075 0.000 0.769 318 G HN 0.090 nan 8.290 nan 0.000 0.546 319 M N 0.622 120.289 119.600 0.110 0.000 2.284 319 M HA 0.217 4.696 4.480 -0.002 0.000 0.351 319 M C 1.142 177.509 176.300 0.111 0.000 1.443 319 M CA 0.047 55.422 55.300 0.125 0.000 1.031 319 M CB -0.531 32.177 32.600 0.180 0.000 1.893 319 M HN 0.304 nan 8.290 nan 0.000 0.456 320 c N 1.748 120.383 118.600 0.058 0.000 5.467 320 c HA -0.164 4.405 4.570 -0.002 0.000 0.269 320 c C 0.477 174.510 174.090 -0.095 0.000 1.868 320 c CA 0.207 56.535 56.329 -0.002 0.000 1.676 320 c CB -2.312 40.225 42.510 0.046 0.000 2.513 320 c HN 0.858 nan 8.230 nan 0.000 0.533 321 R N 0.896 121.358 120.500 -0.064 0.000 2.442 321 R HA 0.513 4.852 4.340 -0.002 0.000 0.291 321 R C 1.337 177.525 176.300 -0.186 0.000 1.069 321 R CA 0.335 56.378 56.100 -0.094 0.000 1.022 321 R CB 0.229 30.519 30.300 -0.017 0.000 0.976 321 R HN 0.590 nan 8.270 nan 0.000 0.443 322 A N 3.500 126.167 122.820 -0.255 0.000 1.948 322 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 322 A C 1.525 178.990 177.584 -0.198 0.000 1.177 322 A CA 1.763 53.591 52.037 -0.350 0.000 0.636 322 A CB -0.198 18.610 19.000 -0.321 0.000 0.815 322 A HN 0.763 nan 8.150 nan 0.000 0.449 323 E N -0.172 119.983 120.200 -0.076 0.000 2.474 323 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 323 E C 0.865 177.515 176.600 0.084 0.000 1.041 323 E CA 1.143 57.566 56.400 0.037 0.000 0.874 323 E CB -0.307 29.459 29.700 0.110 0.000 0.914 323 E HN 0.632 nan 8.360 nan 0.000 0.498 324 S N -0.831 114.871 115.700 0.004 0.000 3.067 324 S HA 0.163 4.632 4.470 -0.002 0.000 0.253 324 S C 0.364 174.927 174.600 -0.061 0.000 0.942 324 S CA -0.436 57.734 58.200 -0.050 0.000 1.197 324 S CB 0.083 63.322 63.200 0.065 0.000 1.143 324 S HN 0.017 nan 8.310 nan 0.000 0.638 325 S N 1.598 117.271 115.700 -0.045 0.000 4.139 325 S HA 0.660 5.129 4.470 -0.002 0.000 0.215 325 S C 0.369 175.016 174.600 0.078 0.000 1.390 325 S CA 0.272 58.478 58.200 0.011 0.000 0.885 325 S CB -0.695 62.500 63.200 -0.009 0.000 1.560 325 S HN 0.911 nan 8.310 nan 0.000 0.449 326 G N 0.366 109.208 108.800 0.070 0.000 2.548 326 G HA2 0.694 4.653 3.960 -0.002 0.000 0.301 326 G HA3 0.694 4.653 3.960 -0.002 0.000 0.301 326 G C -0.620 174.355 174.900 0.125 0.000 1.349 326 G CA -0.106 45.099 45.100 0.176 0.000 0.792 326 G HN 0.745 nan 8.290 nan 0.000 0.481 327 G N -1.998 106.914 108.800 0.186 0.000 2.608 327 G HA2 0.799 4.758 3.960 -0.002 0.000 0.291 327 G HA3 0.799 4.758 3.960 -0.002 0.000 0.291 327 G C -1.262 173.642 174.900 0.006 0.000 1.425 327 G CA 0.328 45.474 45.100 0.077 0.000 0.787 327 G HN 1.927 nan 8.290 nan 0.000 0.484 328 V N -2.496 117.405 119.914 -0.022 0.000 2.789 328 V HA 0.961 5.080 4.120 -0.002 0.000 0.311 328 V C -0.395 175.733 176.094 0.056 0.000 1.073 328 V CA -0.860 61.404 62.300 -0.060 0.000 0.921 328 V CB 1.529 33.331 31.823 -0.036 0.000 1.009 328 V HN 0.993 nan 8.190 nan 0.000 0.426 329 S N 1.651 117.383 115.700 0.053 0.000 2.548 329 S HA 0.659 5.128 4.470 -0.002 0.000 0.276 329 S C -0.289 174.349 174.600 0.063 0.000 1.129 329 S CA -0.601 57.658 58.200 0.098 0.000 0.931 329 S CB 2.083 65.306 63.200 0.040 0.000 1.068 329 S HN 0.972 nan 8.310 nan 0.000 0.480 330 T N 1.956 116.572 114.554 0.104 0.000 2.889 330 T HA 0.232 4.581 4.350 -0.002 0.000 0.291 330 T C -0.297 174.387 174.700 -0.027 0.000 0.995 330 T CA -0.301 61.783 62.100 -0.026 0.000 1.092 330 T CB 0.602 69.432 68.868 -0.063 0.000 0.954 330 T HN 0.496 nan 8.240 nan 0.000 0.506 331 D N 1.578 121.907 120.400 -0.119 0.000 2.517 331 D HA 0.085 4.724 4.640 -0.002 0.000 0.220 331 D C 1.154 177.352 176.300 -0.170 0.000 1.158 331 D CA -0.388 53.493 54.000 -0.199 0.000 0.992 331 D CB 0.003 40.706 40.800 -0.161 0.000 1.058 331 D HN 0.738 nan 8.370 nan 0.000 0.516 332 H N -0.009 119.002 119.070 -0.098 0.000 2.544 332 H HA 0.227 4.783 4.556 -0.001 0.000 0.269 332 H C 0.487 175.794 175.328 -0.036 0.000 0.970 332 H CA -0.320 55.690 56.048 -0.063 0.000 1.219 332 H CB 0.248 29.990 29.762 -0.032 0.000 1.421 332 H HN 0.088 nan 8.280 nan 0.000 0.555 333 S N -0.560 114.994 115.700 -0.243 0.000 2.607 333 S HA 0.197 4.666 4.470 -0.002 0.000 0.303 333 S C 0.959 175.493 174.600 -0.109 0.000 1.086 333 S CA -0.698 57.456 58.200 -0.078 0.000 0.995 333 S CB 1.852 64.995 63.200 -0.096 0.000 1.084 333 S HN 0.391 nan 8.310 nan 0.000 0.507 334 E N 2.319 122.494 120.200 -0.042 0.000 2.150 334 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 334 E C -0.025 176.536 176.600 -0.065 0.000 0.985 334 E CA 0.984 57.357 56.400 -0.046 0.000 0.814 334 E CB -0.132 29.553 29.700 -0.025 0.000 0.752 334 E HN 0.667 nan 8.360 nan 0.000 0.466 335 L N 1.395 122.572 121.223 -0.075 0.000 2.331 335 L HA 0.212 4.551 4.340 -0.002 0.000 0.278 335 L C -1.665 175.068 176.870 -0.230 0.000 1.106 335 L CA -1.616 53.160 54.840 -0.107 0.000 0.824 335 L CB 0.717 42.751 42.059 -0.042 0.000 1.142 335 L HN -0.040 nan 8.230 nan 0.000 0.443 336 P HA -0.166 nan 4.420 nan 0.000 0.219 336 P C 1.571 178.644 177.300 -0.377 0.000 1.146 336 P CA 0.769 63.758 63.100 -0.185 0.000 0.808 336 P CB 0.256 31.975 31.700 0.031 0.000 0.779 337 I N -0.290 119.885 120.570 -0.658 0.000 2.567 337 I HA -0.080 4.089 4.170 -0.002 0.000 0.257 337 I C 1.938 177.586 176.117 -0.782 0.000 1.184 337 I CA 1.221 62.025 61.300 -0.828 0.000 1.451 337 I CB -1.184 36.283 38.000 -0.889 0.000 1.089 337 I HN -0.129 nan 8.210 nan 0.000 0.441 338 G N 0.091 108.249 108.800 -1.070 0.000 2.453 338 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 338 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 338 G C 1.756 176.125 174.900 -0.886 0.000 1.201 338 G CA 0.772 44.869 45.100 -1.672 0.000 0.784 338 G HN 0.552 nan 8.290 nan 0.000 0.545 339 A N 1.055 123.456 122.820 -0.698 0.000 1.933 339 A HA 0.247 4.566 4.320 -0.002 0.000 0.218 339 A C 2.800 180.253 177.584 -0.219 0.000 1.175 339 A CA 2.327 54.114 52.037 -0.417 0.000 0.628 339 A CB -0.760 18.048 19.000 -0.321 0.000 0.814 339 A HN 0.832 nan 8.150 nan 0.000 0.444 340 A N -0.138 122.552 122.820 -0.217 0.000 1.902 340 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 340 A C 2.493 180.045 177.584 -0.054 0.000 1.181 340 A CA 2.029 54.018 52.037 -0.080 0.000 0.623 340 A CB -0.981 18.015 19.000 -0.008 0.000 0.818 340 A HN 1.065 nan 8.150 nan 0.000 0.443 341 A N -1.178 121.564 122.820 -0.129 0.000 1.933 341 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 341 A C 2.284 179.880 177.584 0.021 0.000 1.175 341 A CA 2.232 54.238 52.037 -0.052 0.000 0.628 341 A CB -1.102 17.877 19.000 -0.034 0.000 0.814 341 A HN 0.425 nan 8.150 nan 0.000 0.444 342 T N -0.553 114.014 114.554 0.022 0.000 2.737 342 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 342 T C 1.957 176.730 174.700 0.122 0.000 1.038 342 T CA 1.581 63.731 62.100 0.084 0.000 1.144 342 T CB -0.251 68.698 68.868 0.134 0.000 0.866 342 T HN 0.499 nan 8.240 nan 0.000 0.434 343 M N 0.905 120.550 119.600 0.075 0.000 2.117 343 M HA -0.066 4.413 4.480 -0.002 0.000 0.262 343 M C 2.385 178.766 176.300 0.136 0.000 1.065 343 M CA 1.611 56.966 55.300 0.091 0.000 1.114 343 M CB -0.236 32.393 32.600 0.049 0.000 1.361 343 M HN 0.297 nan 8.290 nan 0.000 0.408 344 A N -1.230 121.675 122.820 0.142 0.000 1.969 344 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 344 A C 1.759 179.501 177.584 0.262 0.000 1.169 344 A CA 2.017 54.184 52.037 0.217 0.000 0.635 344 A CB -1.106 18.018 19.000 0.207 0.000 0.810 344 A HN 0.771 nan 8.150 nan 0.000 0.445 345 H N -0.229 118.890 119.070 0.082 0.000 2.357 345 H HA -0.086 4.469 4.556 -0.001 0.000 0.301 345 H C 1.881 177.244 175.328 0.057 0.000 1.082 345 H CA 1.810 57.881 56.048 0.038 0.000 1.342 345 H CB 0.147 29.915 29.762 0.009 0.000 1.389 345 H HN 0.360 nan 8.280 nan 0.000 0.511 346 E N 0.508 120.875 120.200 0.279 0.000 2.106 346 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 346 E C 2.477 179.162 176.600 0.141 0.000 0.984 346 E CA 0.893 57.447 56.400 0.256 0.000 0.806 346 E CB -0.188 29.641 29.700 0.215 0.000 0.750 346 E HN 0.630 nan 8.360 nan 0.000 0.458 347 I N 0.876 121.516 120.570 0.117 0.000 2.394 347 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 347 I C 2.370 178.483 176.117 -0.006 0.000 1.136 347 I CA 1.126 62.471 61.300 0.076 0.000 1.425 347 I CB -0.480 37.580 38.000 0.100 0.000 1.079 347 I HN 0.111 nan 8.210 nan 0.000 0.425 348 G N 0.120 108.911 108.800 -0.016 0.000 2.446 348 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 348 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 348 G C 1.529 176.292 174.900 -0.230 0.000 1.168 348 G CA 0.669 45.686 45.100 -0.138 0.000 0.771 348 G HN 0.347 nan 8.290 nan 0.000 0.551 349 H N 0.281 119.269 119.070 -0.136 0.000 2.387 349 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 349 H C 2.898 178.121 175.328 -0.174 0.000 1.090 349 H CA 1.380 57.339 56.048 -0.148 0.000 1.332 349 H CB -0.485 29.231 29.762 -0.077 0.000 1.386 349 H HN 0.379 nan 8.280 nan 0.000 0.516 350 S N 0.191 115.888 115.700 -0.004 0.000 2.419 350 S HA -0.055 4.414 4.470 -0.002 0.000 0.233 350 S C 1.835 176.303 174.600 -0.219 0.000 1.016 350 S CA 0.462 58.632 58.200 -0.050 0.000 0.974 350 S CB -0.194 63.013 63.200 0.011 0.000 0.786 350 S HN 0.277 nan 8.310 nan 0.000 0.492 351 L N 0.782 121.774 121.223 -0.385 0.000 2.653 351 L HA 0.288 4.627 4.340 -0.002 0.000 0.232 351 L C 1.484 177.484 176.870 -1.450 0.000 1.169 351 L CA 0.322 54.655 54.840 -0.846 0.000 0.951 351 L CB -0.305 41.423 42.059 -0.550 0.000 1.181 351 L HN 0.492 nan 8.230 nan 0.000 0.460 352 G N 0.421 108.683 108.800 -0.897 0.000 2.143 352 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.248 352 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.248 352 G C 0.169 174.855 174.900 -0.357 0.000 0.991 352 G CA -0.169 44.551 45.100 -0.632 0.000 0.689 352 G HN 0.261 nan 8.290 nan 0.000 0.522 353 L N 1.481 122.517 121.223 -0.312 0.000 2.326 353 L HA 0.580 4.919 4.340 -0.002 0.000 0.278 353 L C 1.213 178.015 176.870 -0.113 0.000 1.092 353 L CA -0.066 54.653 54.840 -0.202 0.000 0.810 353 L CB 1.396 43.327 42.059 -0.214 0.000 1.153 353 L HN 0.410 nan 8.230 nan 0.000 0.439 354 S N 0.843 116.515 115.700 -0.048 0.000 2.730 354 S HA 0.373 4.843 4.470 -0.002 0.000 0.284 354 S C -0.149 174.498 174.600 0.077 0.000 1.153 354 S CA -0.829 57.381 58.200 0.017 0.000 0.995 354 S CB 0.766 63.976 63.200 0.017 0.000 1.058 354 S HN 0.569 nan 8.310 nan 0.000 0.552 355 H N 0.484 119.592 119.070 0.064 0.000 2.815 355 H HA 0.122 4.677 4.556 -0.002 0.000 0.350 355 H C -0.251 175.099 175.328 0.037 0.000 1.080 355 H CA -0.320 55.766 56.048 0.063 0.000 1.433 355 H CB 0.369 30.209 29.762 0.131 0.000 1.432 355 H HN 0.588 nan 8.280 nan 0.000 0.592 356 D N 4.323 124.808 120.400 0.142 0.000 2.458 356 D HA 0.029 4.668 4.640 -0.002 0.000 0.243 356 D C -1.963 174.382 176.300 0.075 0.000 1.146 356 D CA -0.786 53.262 54.000 0.080 0.000 0.877 356 D CB 0.865 41.690 40.800 0.042 0.000 1.176 356 D HN 0.352 nan 8.370 nan 0.000 0.461 357 P HA 0.085 nan 4.420 nan 0.000 0.272 357 P C 0.068 177.388 177.300 0.034 0.000 1.230 357 P CA -0.303 62.826 63.100 0.048 0.000 0.788 357 P CB 0.666 32.389 31.700 0.039 0.000 0.949 358 D N 0.407 120.824 120.400 0.028 0.000 2.263 358 D HA -0.068 4.572 4.640 -0.002 0.000 0.208 358 D C 1.804 178.112 176.300 0.013 0.000 0.971 358 D CA 1.264 55.275 54.000 0.017 0.000 0.867 358 D CB -0.415 40.393 40.800 0.014 0.000 0.929 358 D HN 0.496 nan 8.370 nan 0.000 0.492 359 G N -0.816 107.994 108.800 0.016 0.000 3.181 359 G HA2 0.077 4.036 3.960 -0.002 0.000 0.219 359 G HA3 0.077 4.036 3.960 -0.002 0.000 0.219 359 G C 0.152 175.061 174.900 0.015 0.000 1.182 359 G CA -0.188 44.920 45.100 0.014 0.000 0.791 359 G HN 0.231 nan 8.290 nan 0.000 0.537 360 c N -2.173 116.437 118.600 0.018 0.000 2.407 360 c HA 0.656 5.225 4.570 -0.002 0.000 0.366 360 c C 1.120 175.219 174.090 0.014 0.000 1.213 360 c CA -0.449 55.892 56.329 0.020 0.000 2.011 360 c CB 1.129 43.656 42.510 0.028 0.000 2.306 360 c HN 0.525 nan 8.230 nan 0.000 0.527 361 c N 0.741 119.351 118.600 0.016 0.000 4.388 361 c HA -0.139 4.430 4.570 -0.002 0.000 0.310 361 c C 1.450 175.543 174.090 0.004 0.000 1.261 361 c CA 0.800 57.134 56.329 0.009 0.000 2.114 361 c CB -2.408 40.100 42.510 -0.004 0.000 1.281 361 c HN 1.089 nan 8.230 nan 0.000 0.706 362 V N 0.842 120.761 119.914 0.009 0.000 2.231 362 V HA -0.073 4.046 4.120 -0.002 0.000 0.250 362 V C 1.211 177.306 176.094 0.001 0.000 1.058 362 V CA 2.820 65.124 62.300 0.006 0.000 1.022 362 V CB -0.116 nan 31.823 nan 0.000 0.640 362 V HN 0.914 nan 8.190 nan 0.000 0.445 363 E N -1.307 118.895 120.200 0.003 0.000 2.331 363 E HA 0.649 4.999 4.350 -0.002 0.000 0.275 363 E C -1.254 175.344 176.600 -0.004 0.000 0.895 363 E CA -0.222 56.176 56.400 -0.002 0.000 0.753 363 E CB 2.003 31.703 29.700 -0.001 0.000 1.216 363 E HN 1.257 nan 8.360 nan 0.000 0.434 364 A N 2.321 125.133 122.820 -0.012 0.000 1.229 364 A HA 0.446 4.765 4.320 -0.002 0.000 0.210 364 A C -0.420 177.146 177.584 -0.030 0.000 1.333 364 A CA -0.063 51.962 52.037 -0.019 0.000 1.261 364 A CB -0.802 18.185 19.000 -0.022 0.000 0.590 364 A HN 0.702 nan 8.150 nan 0.000 0.593 365 A N 1.112 123.915 122.820 -0.029 0.000 2.407 365 A HA 0.636 4.955 4.320 -0.002 0.000 0.257 365 A C 1.876 179.430 177.584 -0.050 0.000 1.131 365 A CA 0.803 52.820 52.037 -0.034 0.000 0.803 365 A CB -0.385 18.598 19.000 -0.029 0.000 1.083 365 A HN 2.326 nan 8.150 nan 0.000 0.512 366 A N -0.707 122.082 122.820 -0.052 0.000 1.873 366 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 366 A C 1.737 179.267 177.584 -0.091 0.000 1.193 366 A CA 2.067 54.062 52.037 -0.070 0.000 0.629 366 A CB -0.908 18.056 19.000 -0.060 0.000 0.826 366 A HN 0.874 nan 8.150 nan 0.000 0.447 367 E N 0.209 120.364 120.200 -0.075 0.000 2.338 367 E HA -0.114 4.235 4.350 -0.002 0.000 0.197 367 E C 2.063 178.606 176.600 -0.095 0.000 1.007 367 E CA 1.058 57.408 56.400 -0.084 0.000 0.849 367 E CB -0.171 29.497 29.700 -0.053 0.000 0.774 367 E HN 0.806 nan 8.360 nan 0.000 0.506 368 S N -0.948 114.705 115.700 -0.079 0.000 2.496 368 S HA 0.124 4.593 4.470 -0.002 0.000 0.224 368 S C 1.680 176.225 174.600 -0.092 0.000 0.996 368 S CA 0.522 58.681 58.200 -0.069 0.000 0.927 368 S CB 0.500 63.674 63.200 -0.044 0.000 0.774 368 S HN 0.361 nan 8.310 nan 0.000 0.524 369 G N 0.200 108.925 108.800 -0.125 0.000 2.213 369 G HA2 0.218 4.177 3.960 -0.002 0.000 0.226 369 G HA3 0.218 4.177 3.960 -0.002 0.000 0.226 369 G C 1.184 176.018 174.900 -0.110 0.000 0.992 369 G CA 0.239 45.251 45.100 -0.148 0.000 0.632 369 G HN 1.800 nan 8.290 nan 0.000 0.511 370 G N -1.230 107.519 108.800 -0.085 0.000 2.553 370 G HA2 0.012 3.971 3.960 -0.002 0.000 0.242 370 G HA3 0.012 3.971 3.960 -0.002 0.000 0.242 370 G C 0.297 175.152 174.900 -0.075 0.000 1.277 370 G CA 0.459 45.516 45.100 -0.072 0.000 0.910 370 G HN 1.620 nan 8.290 nan 0.000 0.576 371 c N -0.986 117.566 118.600 -0.081 0.000 2.454 371 c HA 0.599 5.168 4.570 -0.002 0.000 0.336 371 c C 2.152 176.137 174.090 -0.175 0.000 1.189 371 c CA 0.013 56.271 56.329 -0.118 0.000 1.877 371 c CB 1.228 43.696 42.510 -0.071 0.000 2.348 371 c HN 0.786 nan 8.230 nan 0.000 0.508 372 V N 2.018 121.712 119.914 -0.367 0.000 2.392 372 V HA -0.203 3.916 4.120 -0.002 0.000 0.249 372 V C 1.868 177.870 176.094 -0.154 0.000 1.059 372 V CA 1.740 63.778 62.300 -0.437 0.000 1.051 372 V CB -0.375 30.728 31.823 -1.200 0.000 0.658 372 V HN 0.802 nan 8.190 nan 0.000 0.455 373 M N 0.087 119.605 119.600 -0.137 0.000 2.654 373 M HA 0.300 4.779 4.480 -0.002 0.000 0.217 373 M C 0.765 177.090 176.300 0.041 0.000 1.183 373 M CA -0.558 54.729 55.300 -0.021 0.000 0.991 373 M CB -1.524 31.063 32.600 -0.021 0.000 1.749 373 M HN 0.308 nan 8.290 nan 0.000 0.475 374 A N 0.085 122.906 122.820 0.001 0.000 2.425 374 A HA 0.520 4.839 4.320 -0.002 0.000 0.242 374 A C 1.423 178.889 177.584 -0.197 0.000 1.077 374 A CA 0.462 52.456 52.037 -0.071 0.000 0.781 374 A CB 0.334 19.287 19.000 -0.079 0.000 1.020 374 A HN 0.533 nan 8.150 nan 0.000 0.494 375 A N 0.993 123.636 122.820 -0.296 0.000 2.119 375 A HA 0.463 4.782 4.320 -0.002 0.000 0.216 375 A C 1.170 178.587 177.584 -0.280 0.000 1.152 375 A CA 1.466 53.209 52.037 -0.491 0.000 0.708 375 A CB -0.404 18.466 19.000 -0.216 0.000 0.805 375 A HN 1.896 nan 8.150 nan 0.000 0.460 376 A N -1.820 120.885 122.820 -0.191 0.000 2.413 376 A HA 0.691 5.010 4.320 -0.002 0.000 0.307 376 A C -0.229 177.272 177.584 -0.139 0.000 1.087 376 A CA -0.061 51.888 52.037 -0.146 0.000 0.750 376 A CB 1.220 20.161 19.000 -0.098 0.000 1.296 376 A HN 0.178 nan 8.150 nan 0.000 0.423 377 T N -0.721 113.762 114.554 -0.118 0.000 2.907 377 T HA 0.845 5.194 4.350 -0.002 0.000 0.290 377 T C -0.211 174.454 174.700 -0.059 0.000 1.066 377 T CA 0.288 62.356 62.100 -0.053 0.000 1.012 377 T CB 1.732 70.620 68.868 0.033 0.000 1.184 377 T HN 2.327 nan 8.240 nan 0.000 0.522 378 G N 1.206 109.936 108.800 -0.117 0.000 2.347 378 G HA2 0.256 4.215 3.960 -0.002 0.000 0.303 378 G HA3 0.256 4.215 3.960 -0.002 0.000 0.303 378 G C -1.593 172.743 174.900 -0.940 0.000 1.481 378 G CA -0.877 44.028 45.100 -0.325 0.000 0.914 378 G HN 0.961 nan 8.290 nan 0.000 0.638 379 H N 1.779 120.185 119.070 -1.106 0.000 2.764 379 H HA 0.378 4.933 4.556 -0.002 0.000 0.341 379 H C -1.490 173.546 175.328 -0.487 0.000 1.072 379 H CA -0.372 55.055 56.048 -1.035 0.000 1.444 379 H CB 1.345 30.788 29.762 -0.532 0.000 1.458 379 H HN 0.437 nan 8.280 nan 0.000 0.572 380 P HA 0.102 nan 4.420 nan 0.000 0.276 380 P C -0.742 176.139 177.300 -0.698 0.000 1.230 380 P CA -0.110 62.309 63.100 -1.134 0.000 0.776 380 P CB 0.442 31.716 31.700 -0.709 0.000 0.888 381 F N 3.729 123.519 119.950 -0.266 0.000 2.382 381 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 381 F C -1.267 174.444 175.800 -0.148 0.000 1.121 381 F CA -1.928 55.981 58.000 -0.152 0.000 1.183 381 F CB 0.171 39.104 39.000 -0.112 0.000 1.207 381 F HN 0.241 nan 8.300 nan 0.000 0.555 382 P HA 0.184 nan 4.420 nan 0.000 0.275 382 P C -0.522 176.758 177.300 -0.033 0.000 1.227 382 P CA -0.222 62.858 63.100 -0.034 0.000 0.781 382 P CB 1.115 32.765 31.700 -0.083 0.000 0.906 383 R N 0.952 121.430 120.500 -0.036 0.000 2.509 383 R HA 0.260 4.599 4.340 -0.002 0.000 0.297 383 R C 0.242 176.540 176.300 -0.003 0.000 0.951 383 R CA -0.069 56.031 56.100 0.001 0.000 1.103 383 R CB 0.703 31.024 30.300 0.036 0.000 1.283 383 R HN 0.453 nan 8.270 nan 0.000 0.534 384 V N -3.072 116.807 119.914 -0.058 0.000 3.114 384 V HA 0.589 4.708 4.120 -0.002 0.000 0.308 384 V C -1.027 174.999 176.094 -0.113 0.000 1.168 384 V CA -1.269 61.024 62.300 -0.011 0.000 1.015 384 V CB 1.896 33.739 31.823 0.033 0.000 1.050 384 V HN -0.163 nan 8.190 nan 0.000 0.433 385 F N 2.170 122.128 119.950 0.013 0.000 2.399 385 F HA 0.696 5.223 4.527 -0.001 0.000 0.334 385 F C 1.282 177.082 175.800 0.001 0.000 1.097 385 F CA 0.352 58.352 58.000 0.001 0.000 1.076 385 F CB 2.035 41.030 39.000 -0.007 0.000 1.162 385 F HN 0.914 nan 8.300 nan 0.000 0.495 386 S N 1.883 117.678 115.700 0.158 0.000 2.596 386 S HA 0.330 4.799 4.470 -0.002 0.000 0.260 386 S C 1.092 175.751 174.600 0.099 0.000 1.336 386 S CA -0.298 57.958 58.200 0.094 0.000 0.993 386 S CB 1.133 64.370 63.200 0.062 0.000 0.923 386 S HN 0.814 nan 8.310 nan 0.000 0.567 387 A N 0.159 123.018 122.820 0.064 0.000 1.969 387 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 387 A C 2.269 179.881 177.584 0.047 0.000 1.169 387 A CA 1.313 53.381 52.037 0.053 0.000 0.635 387 A CB -1.525 17.498 19.000 0.039 0.000 0.810 387 A HN 0.940 nan 8.150 nan 0.000 0.445 388 c N -0.850 117.778 118.600 0.047 0.000 2.429 388 c HA -0.051 4.518 4.570 -0.002 0.000 0.277 388 c C 3.230 177.343 174.090 0.038 0.000 1.262 388 c CA 1.272 57.625 56.329 0.039 0.000 1.733 388 c CB -1.218 41.314 42.510 0.038 0.000 2.010 388 c HN 0.608 nan 8.230 nan 0.000 0.483 389 S N 0.153 115.889 115.700 0.061 0.000 2.368 389 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 389 S C 2.027 176.626 174.600 -0.001 0.000 1.029 389 S CA 1.097 59.328 58.200 0.052 0.000 0.988 389 S CB -0.277 63.034 63.200 0.186 0.000 0.838 389 S HN 0.591 nan 8.310 nan 0.000 0.462 390 R N 0.918 121.434 120.500 0.026 0.000 2.083 390 R HA -0.014 4.325 4.340 -0.002 0.000 0.237 390 R C 2.594 178.903 176.300 0.015 0.000 1.137 390 R CA 1.250 57.356 56.100 0.010 0.000 0.951 390 R CB -0.268 30.053 30.300 0.034 0.000 0.851 390 R HN 0.330 nan 8.270 nan 0.000 0.434 391 R N 0.568 121.082 120.500 0.023 0.000 2.081 391 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 391 R C 2.380 178.694 176.300 0.023 0.000 1.131 391 R CA 1.444 57.561 56.100 0.028 0.000 0.960 391 R CB -0.155 30.162 30.300 0.028 0.000 0.856 391 R HN 0.386 nan 8.270 nan 0.000 0.436 392 Q N 0.262 120.064 119.800 0.004 0.000 2.124 392 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 392 Q C 2.128 178.113 176.000 -0.025 0.000 0.977 392 Q CA 1.045 56.842 55.803 -0.010 0.000 0.850 392 Q CB -0.104 28.611 28.738 -0.038 0.000 0.901 392 Q HN 0.177 nan 8.270 nan 0.000 0.429 393 L N 0.887 122.069 121.223 -0.068 0.000 2.017 393 L HA -0.171 4.169 4.340 -0.002 0.000 0.208 393 L C 2.185 179.061 176.870 0.012 0.000 1.073 393 L CA 1.732 56.497 54.840 -0.125 0.000 0.745 393 L CB -0.232 41.738 42.059 -0.149 0.000 0.894 393 L HN 0.007 nan 8.230 nan 0.000 0.432 394 R N -0.780 119.780 120.500 0.100 0.000 2.096 394 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 394 R C 2.189 178.579 176.300 0.151 0.000 1.127 394 R CA 1.217 57.425 56.100 0.180 0.000 0.968 394 R CB -0.510 29.862 30.300 0.121 0.000 0.861 394 R HN 0.550 nan 8.270 nan 0.000 0.440 395 A N 0.501 123.382 122.820 0.101 0.000 1.898 395 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 395 A C 1.889 179.536 177.584 0.105 0.000 1.181 395 A CA 0.879 52.969 52.037 0.088 0.000 0.620 395 A CB -0.561 18.479 19.000 0.068 0.000 0.819 395 A HN 0.356 nan 8.150 nan 0.000 0.442 396 F N -0.158 119.744 119.950 -0.081 0.000 2.095 396 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 396 F C 1.952 177.705 175.800 -0.080 0.000 1.104 396 F CA 1.685 59.600 58.000 -0.141 0.000 1.232 396 F CB -0.512 38.310 39.000 -0.297 0.000 0.987 396 F HN 0.252 nan 8.300 nan 0.000 0.475 397 F N 0.185 120.137 119.950 0.004 0.000 2.134 397 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 397 F C 2.762 178.492 175.800 -0.116 0.000 1.097 397 F CA 1.294 59.229 58.000 -0.108 0.000 1.264 397 F CB -0.516 38.488 39.000 0.006 0.000 1.001 397 F HN -0.129 nan 8.300 nan 0.000 0.479 398 R N 1.323 121.908 120.500 0.142 0.000 2.091 398 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 398 R C 1.668 177.970 176.300 0.003 0.000 1.136 398 R CA 1.588 57.724 56.100 0.061 0.000 0.959 398 R CB -0.213 30.122 30.300 0.059 0.000 0.856 398 R HN 0.174 nan 8.270 nan 0.000 0.437 399 K N -1.080 119.301 120.400 -0.032 0.000 2.525 399 K HA 0.068 4.387 4.320 -0.002 0.000 0.192 399 K C 0.723 177.255 176.600 -0.113 0.000 1.029 399 K CA 0.605 56.856 56.287 -0.061 0.000 1.029 399 K CB 0.523 32.994 32.500 -0.048 0.000 0.814 399 K HN 0.573 nan 8.250 nan 0.000 0.503 400 G N 0.595 109.308 108.800 -0.145 0.000 2.184 400 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.206 400 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.206 400 G C 0.360 175.091 174.900 -0.281 0.000 0.995 400 G CA -0.412 44.596 45.100 -0.153 0.000 0.651 400 G HN 0.468 nan 8.290 nan 0.000 0.511 401 G N -0.643 107.764 108.800 -0.656 0.000 2.539 401 G HA2 0.563 4.522 3.960 -0.002 0.000 0.258 401 G HA3 0.563 4.522 3.960 -0.002 0.000 0.258 401 G C 1.371 175.912 174.900 -0.600 0.000 1.202 401 G CA 0.946 45.352 45.100 -1.156 0.000 0.851 401 G HN 1.835 nan 8.290 nan 0.000 0.556 402 G N -0.739 107.986 108.800 -0.124 0.000 2.305 402 G HA2 0.062 4.021 3.960 -0.002 0.000 0.287 402 G HA3 0.062 4.021 3.960 -0.002 0.000 0.287 402 G C 1.249 176.309 174.900 0.267 0.000 1.036 402 G CA 0.891 46.160 45.100 0.281 0.000 0.887 402 G HN 1.675 nan 8.290 nan 0.000 0.505 403 A N -0.720 122.168 122.820 0.112 0.000 2.024 403 A HA -0.028 4.291 4.320 -0.002 0.000 0.220 403 A C 2.718 180.357 177.584 0.090 0.000 1.164 403 A CA 2.382 54.466 52.037 0.078 0.000 0.643 403 A CB -0.859 18.157 19.000 0.028 0.000 0.806 403 A HN 1.924 nan 8.150 nan 0.000 0.451 404 c N -2.294 116.376 118.600 0.116 0.000 2.539 404 c HA 0.342 4.911 4.570 -0.002 0.000 0.271 404 c C 1.671 175.846 174.090 0.142 0.000 1.412 404 c CA 0.125 56.526 56.329 0.119 0.000 1.729 404 c CB -1.731 40.854 42.510 0.125 0.000 1.739 404 c HN 0.306 nan 8.230 nan 0.000 0.570 405 L N 2.443 123.768 121.223 0.169 0.000 2.612 405 L HA 0.102 4.441 4.340 -0.002 0.000 0.230 405 L C 2.506 179.451 176.870 0.124 0.000 1.140 405 L CA 1.189 56.136 54.840 0.178 0.000 0.896 405 L CB -0.303 41.904 42.059 0.247 0.000 1.065 405 L HN 0.580 nan 8.230 nan 0.000 0.447 406 S N -1.228 114.517 115.700 0.076 0.000 2.470 406 S HA 0.022 4.491 4.470 -0.002 0.000 0.225 406 S C 0.895 175.538 174.600 0.073 0.000 1.006 406 S CA -0.189 58.039 58.200 0.047 0.000 0.934 406 S CB -0.630 62.572 63.200 0.004 0.000 0.778 406 S HN 0.559 nan 8.310 nan 0.000 0.517 407 N N 2.086 120.817 118.700 0.051 0.000 2.479 407 N HA 0.432 5.171 4.740 -0.002 0.000 0.285 407 N C -0.710 174.683 175.510 -0.196 0.000 1.075 407 N CA -0.230 52.797 53.050 -0.037 0.000 0.967 407 N CB 1.451 39.920 38.487 -0.030 0.000 1.137 407 N HN 0.197 nan 8.380 nan 0.000 0.472 408 A N 3.309 125.882 122.820 -0.412 0.000 2.354 408 A HA 0.335 4.654 4.320 -0.002 0.000 0.281 408 A C -1.744 175.571 177.584 -0.449 0.000 1.174 408 A CA -1.204 50.288 52.037 -0.908 0.000 0.828 408 A CB -0.371 18.180 19.000 -0.748 0.000 1.099 408 A HN 0.697 nan 8.150 nan 0.000 0.516 409 P HA 0.190 nan 4.420 nan 0.000 0.265 409 P C 0.473 177.700 177.300 -0.122 0.000 1.187 409 P CA 0.464 63.476 63.100 -0.147 0.000 0.766 409 P CB 0.519 32.184 31.700 -0.060 0.000 0.820 410 S N 0.000 115.655 115.700 -0.075 0.000 2.498 410 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 410 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 410 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517