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 3g2f_1_B DATA FIRST_RESID 198 DATA SEQUENCE LDLDNLKLLE LIGRGRYGAV YKGSLDERPV AVKVFSFANR QNFINEKNIY DATA SEQUENCE RVPLMEHDNI ARFIVGDERV TADGRMEYLL VMEYYPNGSL XKYLSLHTSD DATA SEQUENCE WVSSCRLAHS VTRGLAYLHT ELPRGDHYKP AISHRDLNSR NVLVKNDGTC DATA SEQUENCE VISDFGLSMR LTGNXXXXXX XXXXXXXSEV GTIRYMAPEV LEGAVNLRDX DATA SEQUENCE ESALKQVDMY ALGLIYWEIF MRCTDLFPGE SVPEYQMAFQ TEVGNHPTFE DATA SEQUENCE DMQVLVSREK QRPKFPEAWK ENSLAVRSLK ETIEDCWDQD AEARLTAQXA DATA SEQUENCE EERMAELMMI WERNKS 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 198 L HA 0.000 nan 4.340 nan 0.000 0.249 198 L C 0.000 176.884 176.870 0.023 0.000 1.165 198 L CA 0.000 54.857 54.840 0.029 0.000 0.813 198 L CB 0.000 42.092 42.059 0.054 0.000 0.961 199 D N 4.037 124.445 120.400 0.013 0.000 3.118 199 D HA 0.128 4.768 4.640 0.000 0.000 0.259 199 D C -0.616 175.686 176.300 0.003 0.000 1.292 199 D CA -0.365 53.640 54.000 0.008 0.000 0.784 199 D CB -0.129 40.672 40.800 0.002 0.000 1.413 199 D HN 0.436 nan 8.370 nan 0.000 0.583 200 L N 0.995 122.223 121.223 0.008 0.000 2.704 200 L HA 0.160 4.500 4.340 0.000 0.000 0.279 200 L C 0.820 177.686 176.870 -0.006 0.000 1.147 200 L CA 0.526 55.367 54.840 0.002 0.000 0.994 200 L CB -0.009 42.053 42.059 0.006 0.000 1.332 200 L HN 0.298 nan 8.230 nan 0.000 0.471 201 D N 1.282 121.676 120.400 -0.010 0.000 3.029 201 D HA 0.003 4.643 4.640 0.000 0.000 0.181 201 D C 0.668 176.957 176.300 -0.017 0.000 1.356 201 D CA -0.219 53.774 54.000 -0.013 0.000 1.532 201 D CB 0.560 41.354 40.800 -0.010 0.000 1.204 201 D HN 0.343 nan 8.370 nan 0.000 0.184 202 N N 1.300 119.990 118.700 -0.017 0.000 2.466 202 N HA 0.037 4.777 4.740 0.000 0.000 0.211 202 N C 0.192 175.688 175.510 -0.023 0.000 1.256 202 N CA -0.004 53.034 53.050 -0.020 0.000 0.840 202 N CB 0.032 38.508 38.487 -0.018 0.000 1.079 202 N HN 0.227 nan 8.380 nan 0.000 0.466 203 L N 1.157 122.365 121.223 -0.024 0.000 2.456 203 L HA 0.141 4.481 4.340 0.000 0.000 0.277 203 L C 0.022 176.871 176.870 -0.035 0.000 1.124 203 L CA 0.163 54.987 54.840 -0.026 0.000 0.880 203 L CB 0.240 42.286 42.059 -0.020 0.000 1.192 203 L HN -0.209 nan 8.230 nan 0.000 0.463 204 K N 4.840 125.216 120.400 -0.039 0.000 2.324 204 K HA 0.571 4.891 4.320 0.000 0.000 0.253 204 K C -1.205 175.363 176.600 -0.053 0.000 0.932 204 K CA -0.498 55.760 56.287 -0.049 0.000 0.799 204 K CB 1.208 33.681 32.500 -0.044 0.000 1.154 204 K HN 0.609 nan 8.250 nan 0.000 0.425 205 L N 5.323 126.501 121.223 -0.076 0.000 2.417 205 L HA 0.292 4.632 4.340 0.000 0.000 0.268 205 L C 0.766 177.613 176.870 -0.039 0.000 1.158 205 L CA -0.434 54.364 54.840 -0.070 0.000 0.819 205 L CB 0.235 42.175 42.059 -0.197 0.000 1.112 205 L HN 0.519 nan 8.230 nan 0.000 0.458 206 L N 0.753 121.975 121.223 -0.003 0.000 2.613 206 L HA 0.297 4.638 4.340 0.000 0.000 0.200 206 L C 0.740 177.657 176.870 0.078 0.000 1.467 206 L CA -0.474 54.370 54.840 0.006 0.000 2.933 206 L CB -0.094 41.945 42.059 -0.034 0.000 2.750 206 L HN 0.666 nan 8.230 nan 0.000 0.990 207 E N 1.403 121.647 120.200 0.074 0.000 2.280 207 E HA 0.234 4.584 4.350 0.000 0.000 0.264 207 E C -0.948 175.742 176.600 0.148 0.000 1.064 207 E CA -0.677 55.791 56.400 0.113 0.000 0.900 207 E CB 2.084 31.815 29.700 0.052 0.000 1.123 207 E HN 0.183 nan 8.360 nan 0.000 0.418 208 L N 2.516 123.784 121.223 0.074 0.000 2.361 208 L HA 0.156 4.496 4.340 0.000 0.000 0.278 208 L C 0.750 177.538 176.870 -0.137 0.000 1.113 208 L CA 0.112 54.810 54.840 -0.238 0.000 0.849 208 L CB 0.045 41.932 42.059 -0.286 0.000 1.155 208 L HN 0.700 nan 8.230 nan 0.000 0.452 209 I N 1.674 122.162 120.570 -0.136 0.000 4.035 209 I HA 0.614 4.785 4.170 0.000 0.000 0.321 209 I C 0.699 176.805 176.117 -0.020 0.000 1.289 209 I CA 0.193 61.488 61.300 -0.009 0.000 1.236 209 I CB 0.148 38.216 38.000 0.114 0.000 1.076 209 I HN 0.620 nan 8.210 nan 0.000 0.418 210 G N 1.106 109.851 108.800 -0.091 0.000 2.559 210 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 210 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 210 G C -1.805 173.030 174.900 -0.110 0.000 1.424 210 G CA -0.904 44.158 45.100 -0.063 0.000 0.786 210 G HN 0.183 nan 8.290 nan 0.000 0.485 211 R N -0.333 120.129 120.500 -0.062 0.000 2.515 211 R HA 0.578 4.918 4.340 0.000 0.000 0.278 211 R C 0.113 176.394 176.300 -0.030 0.000 1.107 211 R CA -0.036 56.025 56.100 -0.064 0.000 0.945 211 R CB 1.512 31.775 30.300 -0.061 0.000 1.219 211 R HN 0.989 nan 8.270 nan 0.000 0.434 212 G N 1.326 110.104 108.800 -0.036 0.000 3.099 212 G HA2 0.164 4.124 3.960 0.000 0.000 0.151 212 G HA3 0.164 4.124 3.960 0.000 0.000 0.151 212 G C -0.115 174.734 174.900 -0.085 0.000 1.265 212 G CA -0.465 44.615 45.100 -0.034 0.000 0.981 212 G HN 0.519 nan 8.290 nan 0.000 0.601 213 R N -1.439 118.947 120.500 -0.191 0.000 2.276 213 R HA 0.159 4.499 4.340 0.000 0.000 0.196 213 R C 0.825 176.815 176.300 -0.518 0.000 0.961 213 R CA 0.658 56.514 56.100 -0.407 0.000 1.024 213 R CB 0.067 29.990 30.300 -0.628 0.000 0.940 213 R HN 0.548 nan 8.270 nan 0.000 0.480 214 Y N -2.134 118.209 120.300 0.073 0.000 2.441 214 Y HA 0.430 4.980 4.550 0.000 0.000 0.266 214 Y C 0.949 176.851 175.900 0.003 0.000 1.093 214 Y CA 0.202 58.381 58.100 0.132 0.000 1.246 214 Y CB 1.171 39.809 38.460 0.296 0.000 1.262 214 Y HN 0.063 nan 8.280 nan 0.000 0.518 215 G N -0.468 108.303 108.800 -0.049 0.000 2.706 215 G HA2 0.691 4.651 3.960 0.000 0.000 0.307 215 G HA3 0.691 4.651 3.960 0.000 0.000 0.307 215 G C -1.751 173.064 174.900 -0.142 0.000 1.307 215 G CA -0.314 44.636 45.100 -0.250 0.000 0.790 215 G HN 0.147 nan 8.290 nan 0.000 0.503 216 A N -0.927 121.816 122.820 -0.128 0.000 2.414 216 A HA 0.781 5.101 4.320 0.000 0.000 0.306 216 A C -1.159 176.341 177.584 -0.140 0.000 1.054 216 A CA -0.541 51.420 52.037 -0.127 0.000 0.724 216 A CB 2.013 20.990 19.000 -0.039 0.000 1.267 216 A HN 1.287 nan 8.150 nan 0.000 0.418 217 V N 2.209 121.962 119.914 -0.269 0.000 2.495 217 V HA 0.513 4.633 4.120 0.000 0.000 0.298 217 V C -1.276 174.633 176.094 -0.310 0.000 1.031 217 V CA -0.343 61.883 62.300 -0.124 0.000 0.871 217 V CB 1.085 32.901 31.823 -0.012 0.000 0.988 217 V HN 0.792 nan 8.190 nan 0.000 0.432 218 Y N 2.387 122.715 120.300 0.047 0.000 2.409 218 Y HA 0.470 5.020 4.550 0.000 0.000 0.343 218 Y C 0.272 176.168 175.900 -0.006 0.000 0.973 218 Y CA -0.811 57.300 58.100 0.019 0.000 1.064 218 Y CB 1.852 40.314 38.460 0.004 0.000 1.207 218 Y HN 0.498 nan 8.280 nan 0.000 0.452 219 K N 1.677 122.116 120.400 0.066 0.000 2.326 219 K HA 0.639 4.959 4.320 0.000 0.000 0.275 219 K C -0.108 176.443 176.600 -0.082 0.000 1.018 219 K CA 0.102 56.292 56.287 -0.162 0.000 0.962 219 K CB 0.443 32.742 32.500 -0.335 0.000 0.953 219 K HN 0.964 nan 8.250 nan 0.000 0.475 220 G N 0.460 109.175 108.800 -0.141 0.000 2.548 220 G HA2 0.300 4.260 3.960 0.000 0.000 0.301 220 G HA3 0.300 4.260 3.960 0.000 0.000 0.301 220 G C -1.727 173.120 174.900 -0.087 0.000 1.349 220 G CA -0.603 44.451 45.100 -0.078 0.000 0.792 220 G HN 0.490 nan 8.290 nan 0.000 0.481 221 S N -1.105 114.560 115.700 -0.058 0.000 2.521 221 S HA 0.673 5.143 4.470 0.000 0.000 0.295 221 S C -1.543 173.036 174.600 -0.035 0.000 1.098 221 S CA -0.504 57.667 58.200 -0.048 0.000 0.999 221 S CB 1.347 64.520 63.200 -0.044 0.000 1.034 221 S HN 1.180 nan 8.310 nan 0.000 0.483 222 L N 4.494 125.698 121.223 -0.032 0.000 2.372 222 L HA 0.554 4.894 4.340 0.000 0.000 0.273 222 L C -0.573 176.282 176.870 -0.026 0.000 0.989 222 L CA 0.221 55.044 54.840 -0.027 0.000 0.841 222 L CB 0.905 42.947 42.059 -0.029 0.000 1.225 222 L HN 0.795 nan 8.230 nan 0.000 0.414 223 D N 3.996 124.382 120.400 -0.022 0.000 2.708 223 D HA -0.248 4.392 4.640 0.000 0.000 0.236 223 D C 0.303 176.592 176.300 -0.019 0.000 1.146 223 D CA 1.252 55.240 54.000 -0.019 0.000 0.662 223 D CB -0.403 40.386 40.800 -0.018 0.000 1.059 223 D HN 0.972 nan 8.370 nan 0.000 0.428 224 E N -1.917 118.270 120.200 -0.021 0.000 2.883 224 E HA -0.292 4.059 4.350 0.000 0.000 0.271 224 E C -0.003 176.585 176.600 -0.020 0.000 1.049 224 E CA 0.905 57.292 56.400 -0.021 0.000 0.817 224 E CB -0.504 29.186 29.700 -0.016 0.000 1.407 224 E HN 0.522 nan 8.360 nan 0.000 0.434 225 R N 0.510 120.997 120.500 -0.023 0.000 2.346 225 R HA 0.353 4.694 4.340 0.000 0.000 0.311 225 R C -2.553 173.731 176.300 -0.026 0.000 0.983 225 R CA -2.003 54.084 56.100 -0.022 0.000 0.880 225 R CB 0.817 31.102 30.300 -0.024 0.000 1.100 225 R HN -0.155 nan 8.270 nan 0.000 0.453 226 P HA 0.002 nan 4.420 nan 0.000 0.267 226 P C -0.640 176.657 177.300 -0.005 0.000 1.205 226 P CA -0.156 62.928 63.100 -0.027 0.000 0.765 226 P CB 0.829 32.545 31.700 0.026 0.000 0.828 227 V N -0.164 119.732 119.914 -0.032 0.000 3.181 227 V HA 0.945 5.066 4.120 0.000 0.000 0.308 227 V C -1.104 175.017 176.094 0.046 0.000 1.214 227 V CA -1.619 60.694 62.300 0.021 0.000 1.053 227 V CB 1.768 33.590 31.823 -0.001 0.000 1.069 227 V HN 0.501 nan 8.190 nan 0.000 0.441 228 A N 0.900 123.795 122.820 0.126 0.000 2.330 228 A HA 0.898 5.218 4.320 0.000 0.000 0.327 228 A C -0.785 176.891 177.584 0.154 0.000 1.155 228 A CA -0.686 51.458 52.037 0.177 0.000 0.803 228 A CB 1.562 20.729 19.000 0.277 0.000 1.208 228 A HN 1.553 nan 8.150 nan 0.000 0.477 229 V N 2.650 122.669 119.914 0.176 0.000 2.443 229 V HA 0.376 4.497 4.120 0.000 0.000 0.293 229 V C -0.038 176.206 176.094 0.249 0.000 1.021 229 V CA -0.672 61.744 62.300 0.193 0.000 0.848 229 V CB 1.364 33.274 31.823 0.145 0.000 0.998 229 V HN 0.927 nan 8.190 nan 0.000 0.424 230 K N 3.602 124.153 120.400 0.252 0.000 2.211 230 K HA 0.693 5.013 4.320 0.000 0.000 0.275 230 K C -1.158 175.549 176.600 0.179 0.000 1.024 230 K CA -0.408 55.986 56.287 0.179 0.000 0.887 230 K CB 1.574 34.194 32.500 0.200 0.000 1.084 230 K HN 0.513 nan 8.250 nan 0.000 0.463 231 V N 6.162 126.110 119.914 0.057 0.000 2.350 231 V HA 0.375 4.495 4.120 0.000 0.000 0.285 231 V C -0.891 175.212 176.094 0.016 0.000 1.014 231 V CA -0.744 61.635 62.300 0.132 0.000 0.831 231 V CB 0.503 32.441 31.823 0.193 0.000 1.000 231 V HN 0.609 nan 8.190 nan 0.000 0.433 232 F N 2.411 122.491 119.950 0.216 0.000 2.420 232 F HA 0.514 5.041 4.527 0.000 0.000 0.342 232 F C 1.058 176.999 175.800 0.235 0.000 1.113 232 F CA -0.309 57.834 58.000 0.239 0.000 1.059 232 F CB 1.766 40.926 39.000 0.266 0.000 1.128 232 F HN 0.496 nan 8.300 nan 0.000 0.475 233 S N 2.844 118.765 115.700 0.368 0.000 2.580 233 S HA -0.032 4.438 4.470 0.000 0.000 0.266 233 S C 1.126 175.988 174.600 0.437 0.000 1.354 233 S CA -0.456 57.938 58.200 0.324 0.000 1.008 233 S CB 0.287 63.634 63.200 0.245 0.000 0.898 233 S HN 0.608 nan 8.310 nan 0.000 0.555 234 F N 2.986 123.107 119.950 0.284 0.000 2.202 234 F HA -0.011 4.516 4.527 0.000 0.000 0.301 234 F C 2.208 178.130 175.800 0.204 0.000 1.082 234 F CA 1.716 59.915 58.000 0.331 0.000 1.313 234 F CB -0.833 38.300 39.000 0.223 0.000 1.024 234 F HN 0.698 nan 8.300 nan 0.000 0.495 235 A N -0.089 122.831 122.820 0.166 0.000 2.070 235 A HA -0.159 4.161 4.320 0.000 0.000 0.220 235 A C 1.435 179.018 177.584 -0.002 0.000 1.159 235 A CA 1.624 53.689 52.037 0.047 0.000 0.656 235 A CB -0.607 18.477 19.000 0.140 0.000 0.800 235 A HN 0.529 nan 8.150 nan 0.000 0.453 236 N N -1.001 117.751 118.700 0.087 0.000 2.328 236 N HA 0.086 4.826 4.740 0.000 0.000 0.247 236 N C 1.091 176.586 175.510 -0.025 0.000 1.165 236 N CA -0.058 53.073 53.050 0.135 0.000 0.873 236 N CB 0.298 39.032 38.487 0.412 0.000 1.125 236 N HN 0.588 nan 8.380 nan 0.000 0.513 237 R N 1.087 121.431 120.500 -0.260 0.000 2.083 237 R HA -0.175 4.165 4.340 0.000 0.000 0.237 237 R C 1.891 177.931 176.300 -0.434 0.000 1.137 237 R CA 1.645 57.414 56.100 -0.552 0.000 0.951 237 R CB 0.182 30.034 30.300 -0.746 0.000 0.851 237 R HN 0.034 nan 8.270 nan 0.000 0.434 238 Q N 0.548 120.146 119.800 -0.337 0.000 2.170 238 Q HA -0.124 4.217 4.340 0.000 0.000 0.203 238 Q C 1.466 177.281 176.000 -0.309 0.000 0.976 238 Q CA 1.915 57.550 55.803 -0.280 0.000 0.858 238 Q CB -0.021 28.584 28.738 -0.222 0.000 0.907 238 Q HN 0.445 nan 8.270 nan 0.000 0.433 239 N N -0.821 117.665 118.700 -0.357 0.000 2.207 239 N HA -0.118 4.622 4.740 0.000 0.000 0.182 239 N C 1.542 176.770 175.510 -0.470 0.000 1.020 239 N CA 1.087 53.880 53.050 -0.428 0.000 0.858 239 N CB -0.357 37.766 38.487 -0.607 0.000 0.991 239 N HN 0.308 nan 8.380 nan 0.000 0.427 240 F N 2.783 122.169 119.950 -0.940 0.000 2.095 240 F HA -0.147 4.380 4.527 0.000 0.000 0.298 240 F C 2.142 177.630 175.800 -0.520 0.000 1.104 240 F CA 1.209 58.526 58.000 -1.139 0.000 1.232 240 F CB -0.224 37.978 39.000 -1.331 0.000 0.987 240 F HN -0.154 nan 8.300 nan 0.000 0.475 241 I N 0.869 121.161 120.570 -0.464 0.000 2.163 241 I HA -0.319 3.851 4.170 0.000 0.000 0.243 241 I C 2.203 178.082 176.117 -0.398 0.000 1.085 241 I CA 1.787 62.837 61.300 -0.416 0.000 1.347 241 I CB -1.820 36.051 38.000 -0.215 0.000 1.044 241 I HN 0.297 nan 8.210 nan 0.000 0.408 242 N N 0.980 119.479 118.700 -0.336 0.000 2.036 242 N HA -0.266 4.474 4.740 0.000 0.000 0.195 242 N C 1.905 177.240 175.510 -0.291 0.000 1.037 242 N CA 1.961 54.845 53.050 -0.277 0.000 0.855 242 N CB -0.102 38.239 38.487 -0.243 0.000 1.033 242 N HN 0.357 nan 8.380 nan 0.000 0.423 243 E N 0.336 120.359 120.200 -0.295 0.000 2.031 243 E HA -0.239 4.112 4.350 0.000 0.000 0.193 243 E C 1.908 178.350 176.600 -0.264 0.000 0.994 243 E CA 1.117 57.399 56.400 -0.197 0.000 0.800 243 E CB -0.098 29.595 29.700 -0.012 0.000 0.752 243 E HN 0.269 nan 8.360 nan 0.000 0.447 244 K N 0.176 120.314 120.400 -0.437 0.000 2.063 244 K HA -0.212 4.109 4.320 0.000 0.000 0.208 244 K C 1.895 178.235 176.600 -0.433 0.000 1.048 244 K CA 1.664 57.648 56.287 -0.506 0.000 0.928 244 K CB -0.080 31.988 32.500 -0.720 0.000 0.713 244 K HN 0.113 nan 8.250 nan 0.000 0.442 245 N N 1.116 119.600 118.700 -0.359 0.000 2.069 245 N HA -0.160 4.580 4.740 0.000 0.000 0.191 245 N C 1.815 177.150 175.510 -0.292 0.000 1.031 245 N CA 1.132 54.017 53.050 -0.275 0.000 0.852 245 N CB -0.259 38.091 38.487 -0.228 0.000 1.018 245 N HN 0.209 nan 8.380 nan 0.000 0.423 246 I N 0.330 120.692 120.570 -0.345 0.000 2.226 246 I HA -0.257 3.913 4.170 0.000 0.000 0.245 246 I C 1.863 177.670 176.117 -0.517 0.000 1.100 246 I CA 1.073 62.110 61.300 -0.439 0.000 1.374 246 I CB -1.143 36.552 38.000 -0.509 0.000 1.057 246 I HN 0.165 nan 8.210 nan 0.000 0.413 247 Y N 0.823 120.823 120.300 -0.499 0.000 2.224 247 Y HA -0.155 4.396 4.550 0.000 0.000 0.289 247 Y C 2.646 178.303 175.900 -0.404 0.000 1.146 247 Y CA 0.985 58.772 58.100 -0.523 0.000 1.182 247 Y CB -0.163 37.769 38.460 -0.879 0.000 0.983 247 Y HN 0.055 nan 8.280 nan 0.000 0.524 248 R N -0.123 120.229 120.500 -0.247 0.000 2.313 248 R HA 0.051 4.391 4.340 0.000 0.000 0.199 248 R C 0.033 176.277 176.300 -0.093 0.000 0.958 248 R CA -0.130 55.895 56.100 -0.125 0.000 1.047 248 R CB 0.024 30.254 30.300 -0.118 0.000 0.955 248 R HN -0.018 nan 8.270 nan 0.000 0.481 249 V N 3.641 123.469 119.914 -0.144 0.000 2.617 249 V HA -0.005 4.115 4.120 0.000 0.000 0.304 249 V C -1.947 174.097 176.094 -0.084 0.000 1.040 249 V CA -0.987 61.229 62.300 -0.140 0.000 1.149 249 V CB 0.533 32.231 31.823 -0.208 0.000 0.914 249 V HN 0.063 nan 8.190 nan 0.000 0.487 250 P HA 0.149 nan 4.420 nan 0.000 0.265 250 P C 0.349 177.683 177.300 0.058 0.000 1.187 250 P CA 0.120 63.223 63.100 0.006 0.000 0.766 250 P CB 0.133 31.789 31.700 -0.072 0.000 0.820 251 L N -0.600 120.717 121.223 0.156 0.000 3.898 251 L HA -0.224 4.116 4.340 0.000 0.000 0.407 251 L C 1.056 178.054 176.870 0.212 0.000 1.207 251 L CA 0.052 55.006 54.840 0.190 0.000 0.931 251 L CB -1.601 40.574 42.059 0.193 0.000 2.014 251 L HN 0.490 nan 8.230 nan 0.000 0.858 252 M N -0.252 119.439 119.600 0.152 0.000 2.506 252 M HA 0.089 4.569 4.480 0.000 0.000 0.260 252 M C 1.222 177.677 176.300 0.258 0.000 1.104 252 M CA 0.935 56.331 55.300 0.159 0.000 1.112 252 M CB -0.241 32.389 32.600 0.050 0.000 1.401 252 M HN 0.341 nan 8.290 nan 0.000 0.473 253 E N 1.184 121.522 120.200 0.229 0.000 2.344 253 E HA 0.011 4.361 4.350 0.000 0.000 0.270 253 E C -0.614 176.103 176.600 0.194 0.000 1.021 253 E CA 0.305 56.828 56.400 0.205 0.000 0.887 253 E CB 0.554 30.341 29.700 0.146 0.000 0.997 253 E HN 0.208 nan 8.360 nan 0.000 0.429 254 H N 2.997 122.086 119.070 0.032 0.000 3.060 254 H HA 0.040 4.596 4.556 0.000 0.000 0.330 254 H C -0.666 174.643 175.328 -0.032 0.000 1.305 254 H CA -0.480 55.506 56.048 -0.104 0.000 1.209 254 H CB 1.398 31.023 29.762 -0.227 0.000 1.913 254 H HN 0.540 nan 8.280 nan 0.000 0.534 255 D N 1.310 121.418 120.400 -0.487 0.000 2.351 255 D HA -0.061 4.580 4.640 0.000 0.000 0.216 255 D C 0.323 176.633 176.300 0.017 0.000 0.968 255 D CA 1.125 55.005 54.000 -0.200 0.000 0.899 255 D CB 0.186 40.823 40.800 -0.273 0.000 0.907 255 D HN 0.433 nan 8.370 nan 0.000 0.514 256 N N -0.529 118.338 118.700 0.278 0.000 2.238 256 N HA 0.159 4.899 4.740 0.000 0.000 0.235 256 N C -0.761 174.891 175.510 0.237 0.000 1.209 256 N CA -0.168 53.026 53.050 0.241 0.000 0.879 256 N CB 1.309 39.926 38.487 0.217 0.000 1.136 256 N HN -0.014 nan 8.380 nan 0.000 0.517 257 I N 1.142 121.890 120.570 0.298 0.000 2.474 257 I HA 0.443 4.613 4.170 0.000 0.000 0.294 257 I C 0.372 176.690 176.117 0.335 0.000 1.005 257 I CA -1.168 60.332 61.300 0.333 0.000 1.113 257 I CB 1.345 39.566 38.000 0.367 0.000 1.289 257 I HN -0.025 nan 8.210 nan 0.000 0.436 258 A N 6.636 129.679 122.820 0.372 0.000 2.520 258 A HA 0.130 4.451 4.320 0.000 0.000 0.245 258 A C 0.579 178.436 177.584 0.455 0.000 1.072 258 A CA -0.105 52.166 52.037 0.390 0.000 0.761 258 A CB 0.005 19.216 19.000 0.352 0.000 1.004 258 A HN 0.782 nan 8.150 nan 0.000 0.499 259 R N 2.539 123.264 120.500 0.375 0.000 2.248 259 R HA 0.273 4.613 4.340 0.000 0.000 0.328 259 R C -0.869 175.483 176.300 0.087 0.000 1.067 259 R CA -0.259 55.974 56.100 0.222 0.000 0.924 259 R CB 0.093 30.485 30.300 0.153 0.000 1.013 259 R HN 0.630 nan 8.270 nan 0.000 0.454 260 F N 6.042 125.869 119.950 -0.206 0.000 2.427 260 F HA 0.214 4.741 4.527 0.000 0.000 0.352 260 F C 0.405 176.118 175.800 -0.145 0.000 1.100 260 F CA -0.291 57.465 58.000 -0.408 0.000 1.191 260 F CB 0.670 39.192 39.000 -0.796 0.000 1.128 260 F HN 0.519 nan 8.300 nan 0.000 0.533 261 I N 4.290 124.353 120.570 -0.846 0.000 2.726 261 I HA 0.182 4.352 4.170 0.000 0.000 0.243 261 I C -0.158 175.397 176.117 -0.938 0.000 1.082 261 I CA 0.306 61.220 61.300 -0.644 0.000 1.447 261 I CB 0.338 38.148 38.000 -0.318 0.000 1.250 261 I HN 0.421 nan 8.210 nan 0.000 0.453 262 V N -0.294 118.978 119.914 -1.070 0.000 3.167 262 V HA 0.720 4.840 4.120 0.000 0.000 0.293 262 V C -1.472 174.539 176.094 -0.139 0.000 1.379 262 V CA -0.468 61.478 62.300 -0.590 0.000 1.019 262 V CB 1.993 33.708 31.823 -0.179 0.000 1.115 262 V HN 0.234 nan 8.190 nan 0.000 0.442 263 G N 2.150 111.148 108.800 0.330 0.000 2.566 263 G HA2 0.719 4.679 3.960 0.000 0.000 0.311 263 G HA3 0.719 4.679 3.960 0.000 0.000 0.311 263 G C -1.883 173.314 174.900 0.494 0.000 1.322 263 G CA -0.256 45.172 45.100 0.547 0.000 0.969 263 G HN 0.797 nan 8.290 nan 0.000 0.490 264 D N -0.530 120.172 120.400 0.503 0.000 2.622 264 D HA 0.312 4.952 4.640 0.000 0.000 0.255 264 D C -0.233 176.149 176.300 0.136 0.000 1.246 264 D CA -0.521 53.670 54.000 0.318 0.000 0.795 264 D CB 1.896 42.801 40.800 0.175 0.000 1.369 264 D HN 0.444 nan 8.370 nan 0.000 0.425 265 E N 0.845 121.098 120.200 0.089 0.000 2.351 265 E HA 0.629 4.979 4.350 0.000 0.000 0.255 265 E C -0.036 176.490 176.600 -0.123 0.000 1.188 265 E CA -0.760 55.574 56.400 -0.111 0.000 0.940 265 E CB 1.480 31.153 29.700 -0.045 0.000 1.094 265 E HN 0.240 nan 8.360 nan 0.000 0.474 266 R N 0.150 120.517 120.500 -0.222 0.000 2.644 266 R HA 0.240 4.580 4.340 0.000 0.000 0.257 266 R C -2.116 174.078 176.300 -0.175 0.000 1.082 266 R CA -0.434 55.578 56.100 -0.146 0.000 0.927 266 R CB 1.421 31.655 30.300 -0.110 0.000 1.258 266 R HN 0.385 nan 8.270 nan 0.000 0.459 267 V N 3.046 122.890 119.914 -0.117 0.000 2.439 267 V HA 0.339 4.459 4.120 0.000 0.000 0.282 267 V C 0.969 177.011 176.094 -0.086 0.000 1.039 267 V CA -0.448 61.788 62.300 -0.107 0.000 0.913 267 V CB 1.442 33.218 31.823 -0.079 0.000 0.983 267 V HN 0.943 nan 8.190 nan 0.000 0.460 268 T N 2.087 116.591 114.554 -0.083 0.000 2.770 268 T HA 0.482 4.832 4.350 0.000 0.000 0.281 268 T C 1.488 176.157 174.700 -0.052 0.000 0.981 268 T CA 0.126 62.187 62.100 -0.065 0.000 0.955 268 T CB 1.210 70.044 68.868 -0.056 0.000 1.060 268 T HN 0.797 nan 8.240 nan 0.000 0.531 269 A N 0.593 123.387 122.820 -0.043 0.000 1.892 269 A HA -0.124 4.196 4.320 0.000 0.000 0.218 269 A C 1.947 179.511 177.584 -0.033 0.000 1.188 269 A CA 1.878 53.894 52.037 -0.036 0.000 0.631 269 A CB -1.151 17.831 19.000 -0.031 0.000 0.822 269 A HN 0.892 nan 8.150 nan 0.000 0.447 270 D N -1.210 119.170 120.400 -0.033 0.000 2.363 270 D HA 0.214 4.854 4.640 0.000 0.000 0.226 270 D C 1.358 177.634 176.300 -0.040 0.000 1.020 270 D CA 1.121 55.103 54.000 -0.031 0.000 0.892 270 D CB -0.171 40.614 40.800 -0.026 0.000 0.900 270 D HN 0.673 nan 8.370 nan 0.000 0.531 271 G N 1.269 110.040 108.800 -0.047 0.000 2.148 271 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 271 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 271 G C 0.397 175.252 174.900 -0.076 0.000 0.981 271 G CA -0.204 44.861 45.100 -0.058 0.000 0.670 271 G HN 0.280 nan 8.290 nan 0.000 0.528 272 R N -1.008 119.448 120.500 -0.073 0.000 2.531 272 R HA 0.596 4.937 4.340 0.000 0.000 0.273 272 R C 0.492 176.729 176.300 -0.106 0.000 1.070 272 R CA -0.635 55.414 56.100 -0.085 0.000 1.112 272 R CB 0.540 30.811 30.300 -0.048 0.000 1.049 272 R HN 0.220 nan 8.270 nan 0.000 0.508 273 M N 1.331 120.857 119.600 -0.123 0.000 2.250 273 M HA 0.128 4.608 4.480 0.000 0.000 0.344 273 M C -0.460 175.713 176.300 -0.212 0.000 1.150 273 M CA 0.719 55.908 55.300 -0.186 0.000 1.147 273 M CB 0.802 33.338 32.600 -0.106 0.000 1.498 273 M HN 0.457 nan 8.290 nan 0.000 0.461 274 E N 1.941 121.843 120.200 -0.496 0.000 2.321 274 E HA 0.332 4.683 4.350 0.000 0.000 0.281 274 E C -2.063 174.113 176.600 -0.707 0.000 0.910 274 E CA -0.493 55.681 56.400 -0.377 0.000 0.770 274 E CB 1.352 30.945 29.700 -0.179 0.000 1.225 274 E HN 0.619 nan 8.360 nan 0.000 0.417 275 Y N 3.115 123.352 120.300 -0.105 0.000 2.328 275 Y HA 0.415 4.965 4.550 0.000 0.000 0.336 275 Y C -0.236 175.578 175.900 -0.144 0.000 0.960 275 Y CA -0.786 57.033 58.100 -0.467 0.000 1.134 275 Y CB 1.218 38.999 38.460 -1.132 0.000 1.166 275 Y HN 0.270 nan 8.280 nan 0.000 0.464 276 L N 5.260 126.494 121.223 0.018 0.000 2.296 276 L HA 0.514 4.854 4.340 0.000 0.000 0.286 276 L C -0.787 176.411 176.870 0.546 0.000 1.023 276 L CA -0.747 54.254 54.840 0.269 0.000 0.812 276 L CB 1.736 43.887 42.059 0.153 0.000 1.223 276 L HN 0.559 nan 8.230 nan 0.000 0.421 277 L N 4.232 125.868 121.223 0.689 0.000 2.313 277 L HA 0.580 4.920 4.340 0.000 0.000 0.283 277 L C -0.693 176.411 176.870 0.391 0.000 1.013 277 L CA -0.465 54.782 54.840 0.678 0.000 0.816 277 L CB 1.877 44.438 42.059 0.836 0.000 1.236 277 L HN 0.281 nan 8.230 nan 0.000 0.419 278 V N 6.019 126.056 119.914 0.205 0.000 2.483 278 V HA 0.571 4.691 4.120 0.000 0.000 0.295 278 V C 0.090 176.151 176.094 -0.055 0.000 1.035 278 V CA -0.361 61.972 62.300 0.056 0.000 0.896 278 V CB 1.689 33.496 31.823 -0.026 0.000 0.986 278 V HN 0.830 nan 8.190 nan 0.000 0.447 279 M N 1.879 121.491 119.600 0.021 0.000 2.716 279 M HA 0.503 4.983 4.480 0.000 0.000 0.278 279 M C -0.394 175.920 176.300 0.024 0.000 1.281 279 M CA -0.685 54.626 55.300 0.018 0.000 0.814 279 M CB 1.963 34.651 32.600 0.147 0.000 1.719 279 M HN 0.611 nan 8.290 nan 0.000 0.457 280 E N 0.924 121.124 120.200 -0.001 0.000 2.413 280 E HA -0.014 4.336 4.350 0.000 0.000 0.263 280 E C -1.716 174.781 176.600 -0.170 0.000 1.015 280 E CA 0.005 56.331 56.400 -0.124 0.000 0.916 280 E CB 0.676 30.223 29.700 -0.255 0.000 0.947 280 E HN 0.498 nan 8.360 nan 0.000 0.440 281 Y N 5.006 125.124 120.300 -0.304 0.000 2.350 281 Y HA 0.220 4.770 4.550 0.000 0.000 0.340 281 Y C -1.611 174.075 175.900 -0.357 0.000 1.006 281 Y CA -0.685 57.296 58.100 -0.199 0.000 1.166 281 Y CB 0.431 38.842 38.460 -0.082 0.000 1.168 281 Y HN 0.379 nan 8.280 nan 0.000 0.502 282 Y N 8.827 128.809 120.300 -0.529 0.000 2.417 282 Y HA 0.312 4.862 4.550 0.000 0.000 0.336 282 Y C -1.559 173.873 175.900 -0.780 0.000 0.961 282 Y CA -2.468 55.317 58.100 -0.526 0.000 1.215 282 Y CB 0.960 39.286 38.460 -0.224 0.000 1.120 282 Y HN 0.567 nan 8.280 nan 0.000 0.499 283 P HA -0.136 nan 4.420 nan 0.000 0.222 283 P C 0.677 177.935 177.300 -0.070 0.000 1.147 283 P CA 1.214 64.068 63.100 -0.409 0.000 0.790 283 P CB 0.552 32.155 31.700 -0.162 0.000 0.780 284 N N -0.220 118.466 118.700 -0.022 0.000 2.459 284 N HA -0.006 4.734 4.740 0.000 0.000 0.181 284 N C 1.426 176.999 175.510 0.106 0.000 1.046 284 N CA 1.305 54.413 53.050 0.097 0.000 0.904 284 N CB -0.382 38.153 38.487 0.080 0.000 0.964 284 N HN 0.199 nan 8.380 nan 0.000 0.444 285 G N 0.130 108.955 108.800 0.041 0.000 2.598 285 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 285 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 285 G C -0.105 174.798 174.900 0.005 0.000 1.302 285 G CA 0.117 45.245 45.100 0.046 0.000 0.903 285 G HN 0.477 nan 8.290 nan 0.000 0.575 286 S N -0.408 115.296 115.700 0.007 0.000 2.600 286 S HA 0.584 5.054 4.470 0.000 0.000 0.265 286 S C 0.773 175.356 174.600 -0.028 0.000 1.325 286 S CA 0.214 58.396 58.200 -0.029 0.000 1.002 286 S CB 1.588 64.782 63.200 -0.011 0.000 0.921 286 S HN 1.829 nan 8.310 nan 0.000 0.554 290 Y N 2.979 123.220 120.300 -0.098 0.000 2.097 290 Y HA -0.099 4.451 4.550 0.000 0.000 0.282 290 Y C 2.159 178.033 175.900 -0.044 0.000 1.152 290 Y CA 2.305 60.410 58.100 0.008 0.000 1.136 290 Y CB -0.246 38.202 38.460 -0.022 0.000 0.975 290 Y HN 0.084 nan 8.280 nan 0.000 0.498 291 L N -1.012 120.149 121.223 -0.104 0.000 2.079 291 L HA -0.277 4.063 4.340 0.000 0.000 0.210 291 L C 2.790 179.415 176.870 -0.409 0.000 1.081 291 L CA 1.588 56.244 54.840 -0.306 0.000 0.752 291 L CB -0.937 40.805 42.059 -0.528 0.000 0.896 291 L HN 0.235 nan 8.230 nan 0.000 0.433 292 S N 0.169 115.557 115.700 -0.519 0.000 2.374 292 S HA -0.180 4.290 4.470 0.000 0.000 0.227 292 S C 1.833 176.307 174.600 -0.211 0.000 1.037 292 S CA 1.545 59.606 58.200 -0.231 0.000 1.024 292 S CB -0.116 63.001 63.200 -0.139 0.000 0.861 292 S HN 0.357 nan 8.310 nan 0.000 0.456 293 L N -0.674 120.329 121.223 -0.367 0.000 2.513 293 L HA 0.299 4.639 4.340 0.000 0.000 0.222 293 L C 0.029 176.395 176.870 -0.840 0.000 1.096 293 L CA 0.159 54.638 54.840 -0.603 0.000 0.857 293 L CB 0.012 41.607 42.059 -0.774 0.000 1.026 293 L HN 0.293 nan 8.230 nan 0.000 0.469 294 H N -1.495 117.370 119.070 -0.342 0.000 2.717 294 H HA 0.426 4.983 4.556 0.000 0.000 0.366 294 H C -0.137 175.063 175.328 -0.214 0.000 1.132 294 H CA -0.749 55.092 56.048 -0.345 0.000 1.180 294 H CB 1.544 30.910 29.762 -0.661 0.000 1.678 294 H HN -0.133 nan 8.280 nan 0.000 0.537 295 T N -0.355 114.195 114.554 -0.008 0.000 2.944 295 T HA 0.784 5.134 4.350 0.000 0.000 0.284 295 T C -0.171 174.549 174.700 0.033 0.000 1.010 295 T CA -0.879 61.226 62.100 0.009 0.000 1.025 295 T CB 1.473 70.345 68.868 0.006 0.000 1.079 295 T HN 0.471 nan 8.240 nan 0.000 0.516 296 S N 1.054 116.781 115.700 0.044 0.000 2.546 296 S HA 0.505 4.975 4.470 0.000 0.000 0.274 296 S C -0.887 173.762 174.600 0.081 0.000 1.121 296 S CA -1.025 57.205 58.200 0.050 0.000 0.887 296 S CB 1.526 64.743 63.200 0.027 0.000 1.094 296 S HN 1.038 nan 8.310 nan 0.000 0.474 297 D N 0.853 121.314 120.400 0.102 0.000 2.352 297 D HA -0.087 4.553 4.640 0.000 0.000 0.238 297 D C 1.136 177.556 176.300 0.201 0.000 1.286 297 D CA -0.535 53.568 54.000 0.171 0.000 0.923 297 D CB 0.292 41.207 40.800 0.192 0.000 1.146 297 D HN 0.671 nan 8.370 nan 0.000 0.471 298 W N 0.898 122.258 121.300 0.101 0.000 2.363 298 W HA -0.226 4.434 4.660 0.000 0.000 0.296 298 W C 1.303 177.867 176.519 0.075 0.000 1.212 298 W CA 1.308 58.716 57.345 0.106 0.000 1.260 298 W CB -0.298 29.238 29.460 0.126 0.000 1.131 298 W HN 0.184 nan 8.180 nan 0.000 0.530 299 V N 1.357 121.338 119.914 0.112 0.000 2.270 299 V HA -0.312 3.809 4.120 0.000 0.000 0.245 299 V C 2.555 178.570 176.094 -0.131 0.000 1.043 299 V CA 2.401 64.665 62.300 -0.060 0.000 1.014 299 V CB -1.312 30.524 31.823 0.021 0.000 0.645 299 V HN 0.093 nan 8.190 nan 0.000 0.447 300 S N 0.353 116.016 115.700 -0.062 0.000 2.382 300 S HA -0.194 4.276 4.470 0.000 0.000 0.228 300 S C 2.199 176.697 174.600 -0.170 0.000 1.027 300 S CA 1.707 59.858 58.200 -0.082 0.000 0.991 300 S CB -0.345 62.845 63.200 -0.017 0.000 0.823 300 S HN 0.616 nan 8.310 nan 0.000 0.469 301 S N 1.027 116.582 115.700 -0.241 0.000 2.356 301 S HA -0.122 4.348 4.470 0.000 0.000 0.223 301 S C 2.178 176.426 174.600 -0.588 0.000 1.032 301 S CA 1.181 59.090 58.200 -0.484 0.000 1.005 301 S CB -0.658 62.169 63.200 -0.622 0.000 0.867 301 S HN 0.622 nan 8.310 nan 0.000 0.449 302 C N 1.380 120.395 119.300 -0.475 0.000 2.413 302 C HA -0.037 4.423 4.460 0.000 0.000 0.276 302 C C 2.794 177.673 174.990 -0.184 0.000 1.248 302 C CA 0.838 59.667 59.018 -0.316 0.000 1.742 302 C CB -1.154 26.313 27.740 -0.456 0.000 2.017 302 C HN 0.576 nan 8.230 nan 0.000 0.481 303 R N 0.593 120.985 120.500 -0.180 0.000 2.091 303 R HA -0.119 4.221 4.340 0.000 0.000 0.238 303 R C 2.063 178.313 176.300 -0.083 0.000 1.136 303 R CA 1.516 57.554 56.100 -0.102 0.000 0.959 303 R CB -0.352 29.885 30.300 -0.106 0.000 0.856 303 R HN 0.501 nan 8.270 nan 0.000 0.437 304 L N -0.098 121.035 121.223 -0.151 0.000 1.994 304 L HA -0.154 4.186 4.340 0.000 0.000 0.208 304 L C 2.708 179.526 176.870 -0.087 0.000 1.071 304 L CA 1.483 56.232 54.840 -0.152 0.000 0.745 304 L CB -0.636 41.304 42.059 -0.197 0.000 0.892 304 L HN 0.355 nan 8.230 nan 0.000 0.431 305 A N -1.136 121.628 122.820 -0.093 0.000 1.902 305 A HA -0.289 4.031 4.320 0.000 0.000 0.217 305 A C 2.297 179.952 177.584 0.118 0.000 1.181 305 A CA 1.814 53.892 52.037 0.067 0.000 0.623 305 A CB -1.008 18.009 19.000 0.028 0.000 0.818 305 A HN 0.548 nan 8.150 nan 0.000 0.443 306 H N 0.850 119.903 119.070 -0.029 0.000 2.353 306 H HA -0.129 4.427 4.556 0.000 0.000 0.300 306 H C 2.405 177.736 175.328 0.005 0.000 1.090 306 H CA 2.241 58.281 56.048 -0.014 0.000 1.327 306 H CB -0.034 29.695 29.762 -0.056 0.000 1.383 306 H HN 0.592 nan 8.280 nan 0.000 0.508 307 S N 0.220 115.903 115.700 -0.029 0.000 2.368 307 S HA -0.132 4.338 4.470 0.000 0.000 0.225 307 S C 2.351 176.897 174.600 -0.090 0.000 1.030 307 S CA 1.264 59.425 58.200 -0.065 0.000 0.999 307 S CB -1.138 62.047 63.200 -0.024 0.000 0.844 307 S HN 0.261 nan 8.310 nan 0.000 0.459 308 V N 2.619 122.493 119.914 -0.067 0.000 2.287 308 V HA -0.195 3.925 4.120 0.000 0.000 0.248 308 V C 2.469 178.513 176.094 -0.083 0.000 1.053 308 V CA 2.772 65.031 62.300 -0.068 0.000 1.027 308 V CB -1.440 30.349 31.823 -0.057 0.000 0.646 308 V HN 0.706 nan 8.190 nan 0.000 0.447 309 T N -0.010 114.507 114.554 -0.061 0.000 2.746 309 T HA -0.228 4.123 4.350 0.000 0.000 0.267 309 T C 1.971 176.587 174.700 -0.139 0.000 1.039 309 T CA 1.866 63.921 62.100 -0.074 0.000 1.142 309 T CB -0.402 68.485 68.868 0.031 0.000 0.866 309 T HN 0.501 nan 8.240 nan 0.000 0.444 310 R N 0.655 121.018 120.500 -0.228 0.000 2.105 310 R HA -0.083 4.257 4.340 0.000 0.000 0.239 310 R C 2.708 178.972 176.300 -0.059 0.000 1.135 310 R CA 1.570 57.571 56.100 -0.166 0.000 0.967 310 R CB -0.652 29.522 30.300 -0.211 0.000 0.861 310 R HN 0.469 nan 8.270 nan 0.000 0.442 311 G N 0.946 109.713 108.800 -0.054 0.000 2.404 311 G HA2 -0.253 3.708 3.960 0.000 0.000 0.215 311 G HA3 -0.253 3.708 3.960 0.000 0.000 0.215 311 G C 1.272 176.131 174.900 -0.069 0.000 1.174 311 G CA 0.525 45.596 45.100 -0.049 0.000 0.780 311 G HN 0.291 nan 8.290 nan 0.000 0.537 312 L N 1.417 122.567 121.223 -0.121 0.000 2.017 312 L HA 0.146 4.486 4.340 0.000 0.000 0.208 312 L C 3.108 179.807 176.870 -0.285 0.000 1.073 312 L CA 2.135 56.834 54.840 -0.234 0.000 0.745 312 L CB -0.734 41.136 42.059 -0.315 0.000 0.894 312 L HN 0.244 nan 8.230 nan 0.000 0.432 313 A N -1.225 121.494 122.820 -0.168 0.000 1.892 313 A HA -0.337 3.983 4.320 0.000 0.000 0.218 313 A C 2.352 179.931 177.584 -0.008 0.000 1.188 313 A CA 2.155 54.150 52.037 -0.071 0.000 0.631 313 A CB -1.357 17.633 19.000 -0.017 0.000 0.822 313 A HN 0.656 nan 8.150 nan 0.000 0.447 314 Y N -0.424 119.780 120.300 -0.159 0.000 2.145 314 Y HA -0.162 4.389 4.550 0.000 0.000 0.286 314 Y C 2.122 177.939 175.900 -0.139 0.000 1.145 314 Y CA 1.806 59.791 58.100 -0.193 0.000 1.148 314 Y CB -0.255 37.917 38.460 -0.479 0.000 0.981 314 Y HN 0.260 nan 8.280 nan 0.000 0.507 315 L N 0.070 121.195 121.223 -0.163 0.000 2.013 315 L HA -0.327 4.013 4.340 0.000 0.000 0.212 315 L C 2.348 179.184 176.870 -0.057 0.000 1.073 315 L CA 2.268 57.022 54.840 -0.144 0.000 0.753 315 L CB -0.872 41.197 42.059 0.018 0.000 0.890 315 L HN 0.366 nan 8.230 nan 0.000 0.432 316 H N -2.021 116.970 119.070 -0.132 0.000 2.457 316 H HA -0.025 4.531 4.556 0.000 0.000 0.294 316 H C 0.101 175.351 175.328 -0.130 0.000 1.064 316 H CA 0.662 56.650 56.048 -0.100 0.000 1.330 316 H CB -0.076 29.659 29.762 -0.045 0.000 1.395 316 H HN 0.316 nan 8.280 nan 0.000 0.541 317 T N 1.367 115.890 114.554 -0.053 0.000 2.743 317 T HA 0.097 4.447 4.350 0.000 0.000 0.293 317 T C 0.115 174.715 174.700 -0.165 0.000 0.945 317 T CA -0.385 61.666 62.100 -0.081 0.000 1.030 317 T CB 1.880 70.728 68.868 -0.033 0.000 0.912 317 T HN 0.268 nan 8.240 nan 0.000 0.483 318 E N 2.297 122.435 120.200 -0.103 0.000 2.422 318 E HA 0.174 4.524 4.350 0.000 0.000 0.260 318 E C -0.349 176.217 176.600 -0.056 0.000 1.108 318 E CA -0.000 56.339 56.400 -0.102 0.000 0.943 318 E CB 0.374 30.075 29.700 0.000 0.000 0.961 318 E HN 0.510 nan 8.360 nan 0.000 0.443 319 L N 4.563 125.764 121.223 -0.037 0.000 2.725 319 L HA 0.281 4.621 4.340 0.000 0.000 0.270 319 L C -2.180 174.803 176.870 0.189 0.000 1.422 319 L CA -1.625 53.247 54.840 0.054 0.000 0.770 319 L CB 1.071 43.146 42.059 0.027 0.000 1.081 319 L HN 0.355 nan 8.230 nan 0.000 0.527 320 P HA 0.132 nan 4.420 nan 0.000 0.268 320 P C 0.063 177.437 177.300 0.124 0.000 1.282 320 P CA 0.144 63.395 63.100 0.252 0.000 0.880 320 P CB 0.714 32.494 31.700 0.133 0.000 0.971 321 R N 1.867 122.446 120.500 0.133 0.000 2.468 321 R HA 0.353 4.693 4.340 0.000 0.000 0.352 321 R C 0.357 176.701 176.300 0.074 0.000 0.858 321 R CA 0.179 56.330 56.100 0.085 0.000 1.108 321 R CB 0.676 31.032 30.300 0.093 0.000 1.741 321 R HN 0.690 nan 8.270 nan 0.000 0.504 322 G N 1.539 110.380 108.800 0.069 0.000 2.728 322 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 322 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 322 G C -0.380 174.582 174.900 0.104 0.000 1.337 322 G CA -0.251 44.877 45.100 0.046 0.000 0.861 322 G HN 0.203 nan 8.290 nan 0.000 0.597 323 D N 0.031 120.476 120.400 0.075 0.000 4.428 323 D HA -0.217 4.423 4.640 0.000 0.000 0.207 323 D C 0.815 177.126 176.300 0.017 0.000 0.964 323 D CA 2.578 56.616 54.000 0.063 0.000 2.109 323 D CB -1.122 39.754 40.800 0.127 0.000 1.140 323 D HN 1.057 nan 8.370 nan 0.000 0.408 324 H N 0.357 119.475 119.070 0.081 0.000 2.914 324 H HA 0.407 4.963 4.556 0.000 0.000 0.264 324 H C -0.747 174.652 175.328 0.119 0.000 1.433 324 H CA -0.263 55.833 56.048 0.079 0.000 1.342 324 H CB -0.221 29.578 29.762 0.060 0.000 1.582 324 H HN 0.255 nan 8.280 nan 0.000 0.525 325 Y N 2.578 122.897 120.300 0.031 0.000 2.464 325 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 325 Y C -0.596 175.289 175.900 -0.025 0.000 0.969 325 Y CA -1.291 56.813 58.100 0.007 0.000 1.270 325 Y CB 0.489 38.941 38.460 -0.013 0.000 1.103 325 Y HN 0.261 nan 8.280 nan 0.000 0.491 326 K N 9.202 129.353 120.400 -0.414 0.000 2.285 326 K HA 0.355 4.675 4.320 0.000 0.000 0.286 326 K C -2.653 173.490 176.600 -0.761 0.000 1.072 326 K CA -1.968 54.018 56.287 -0.503 0.000 0.913 326 K CB 0.696 33.016 32.500 -0.299 0.000 1.067 326 K HN 0.417 nan 8.250 nan 0.000 0.479 327 P HA 0.079 nan 4.420 nan 0.000 0.277 327 P C -1.084 176.023 177.300 -0.322 0.000 1.271 327 P CA -0.529 62.220 63.100 -0.585 0.000 0.795 327 P CB 0.692 32.152 31.700 -0.400 0.000 1.101 328 A N 1.299 124.000 122.820 -0.197 0.000 2.451 328 A HA 0.401 4.722 4.320 0.000 0.000 0.266 328 A C 0.172 177.664 177.584 -0.153 0.000 1.119 328 A CA -0.145 51.797 52.037 -0.157 0.000 0.786 328 A CB -1.006 17.924 19.000 -0.117 0.000 1.061 328 A HN 0.428 nan 8.150 nan 0.000 0.503 329 I N 2.995 123.486 120.570 -0.132 0.000 2.410 329 I HA 0.202 4.372 4.170 0.000 0.000 0.286 329 I C 0.423 176.545 176.117 0.008 0.000 1.009 329 I CA -0.233 61.008 61.300 -0.099 0.000 1.111 329 I CB 2.055 39.962 38.000 -0.155 0.000 1.262 329 I HN 0.711 nan 8.210 nan 0.000 0.443 330 S N 4.440 120.129 115.700 -0.019 0.000 2.545 330 S HA 0.195 4.665 4.470 0.000 0.000 0.275 330 S C 0.916 175.606 174.600 0.149 0.000 1.299 330 S CA -0.434 57.811 58.200 0.076 0.000 1.048 330 S CB 1.190 64.394 63.200 0.007 0.000 0.938 330 S HN 0.663 nan 8.310 nan 0.000 0.496 331 H N 3.610 122.774 119.070 0.156 0.000 2.307 331 H HA 0.007 4.564 4.556 0.000 0.000 0.303 331 H C 0.911 176.299 175.328 0.100 0.000 1.073 331 H CA 2.083 58.219 56.048 0.148 0.000 1.338 331 H CB 0.020 29.852 29.762 0.117 0.000 1.389 331 H HN 0.908 nan 8.280 nan 0.000 0.503 332 R N -0.865 119.814 120.500 0.299 0.000 3.489 332 R HA -0.157 4.184 4.340 0.000 0.000 0.489 332 R C -0.521 175.930 176.300 0.251 0.000 0.770 332 R CA 1.159 57.380 56.100 0.202 0.000 1.404 332 R CB -1.671 28.689 30.300 0.099 0.000 2.091 332 R HN 0.356 nan 8.270 nan 0.000 0.456 333 D N 0.453 121.118 120.400 0.442 0.000 3.100 333 D HA 0.193 4.833 4.640 0.000 0.000 0.350 333 D C -1.153 175.237 176.300 0.150 0.000 1.310 333 D CA -0.382 53.799 54.000 0.302 0.000 0.741 333 D CB 0.367 41.322 40.800 0.258 0.000 1.248 333 D HN 0.041 nan 8.370 nan 0.000 0.527 334 L N 2.622 123.809 121.223 -0.061 0.000 2.410 334 L HA 0.423 4.764 4.340 0.000 0.000 0.273 334 L C -0.166 176.486 176.870 -0.363 0.000 1.144 334 L CA 0.437 55.022 54.840 -0.425 0.000 0.863 334 L CB 0.149 41.992 42.059 -0.359 0.000 1.140 334 L HN 0.381 nan 8.230 nan 0.000 0.463 335 N N 0.080 118.518 118.700 -0.437 0.000 3.339 335 N HA 0.232 4.972 4.740 0.000 0.000 0.275 335 N C -0.071 175.233 175.510 -0.343 0.000 1.514 335 N CA -0.228 52.451 53.050 -0.619 0.000 0.879 335 N CB 0.348 38.183 38.487 -1.087 0.000 1.557 335 N HN 0.209 nan 8.380 nan 0.000 0.524 336 S N -1.193 114.363 115.700 -0.240 0.000 2.489 336 S HA 0.061 4.531 4.470 0.000 0.000 0.228 336 S C 1.319 175.888 174.600 -0.053 0.000 0.995 336 S CA 0.266 58.420 58.200 -0.075 0.000 0.934 336 S CB -0.327 62.915 63.200 0.070 0.000 0.771 336 S HN 0.536 nan 8.310 nan 0.000 0.522 337 R N 1.397 121.869 120.500 -0.048 0.000 2.193 337 R HA 0.222 4.562 4.340 0.000 0.000 0.213 337 R C 0.370 176.647 176.300 -0.039 0.000 1.055 337 R CA 0.681 56.775 56.100 -0.011 0.000 0.995 337 R CB -0.085 30.236 30.300 0.035 0.000 0.893 337 R HN 0.311 nan 8.270 nan 0.000 0.459 338 N N 0.159 118.808 118.700 -0.085 0.000 2.376 338 N HA 0.125 4.865 4.740 0.000 0.000 0.249 338 N C -1.288 174.130 175.510 -0.153 0.000 1.140 338 N CA 0.180 53.175 53.050 -0.091 0.000 0.870 338 N CB 1.310 39.763 38.487 -0.058 0.000 1.124 338 N HN -0.126 nan 8.380 nan 0.000 0.505 339 V N 0.955 120.784 119.914 -0.142 0.000 2.760 339 V HA 0.491 4.611 4.120 0.000 0.000 0.309 339 V C -0.420 175.573 176.094 -0.168 0.000 1.077 339 V CA -0.771 61.430 62.300 -0.164 0.000 0.910 339 V CB 2.836 34.561 31.823 -0.162 0.000 1.008 339 V HN -0.016 nan 8.190 nan 0.000 0.424 340 L N 3.812 124.892 121.223 -0.239 0.000 2.341 340 L HA 0.730 5.070 4.340 0.000 0.000 0.267 340 L C -0.852 175.801 176.870 -0.361 0.000 1.009 340 L CA -1.106 53.547 54.840 -0.310 0.000 0.819 340 L CB 2.333 44.100 42.059 -0.486 0.000 1.323 340 L HN 0.339 nan 8.230 nan 0.000 0.425 341 V N 1.778 121.503 119.914 -0.314 0.000 2.328 341 V HA 0.277 4.397 4.120 0.000 0.000 0.278 341 V C 0.315 176.277 176.094 -0.219 0.000 1.021 341 V CA -0.919 61.177 62.300 -0.340 0.000 0.838 341 V CB 0.936 32.425 31.823 -0.557 0.000 0.999 341 V HN 0.662 nan 8.190 nan 0.000 0.447 342 K N 2.829 123.139 120.400 -0.150 0.000 2.229 342 K HA 0.063 4.383 4.320 0.000 0.000 0.250 342 K C 0.856 177.425 176.600 -0.051 0.000 1.016 342 K CA 0.041 56.346 56.287 0.030 0.000 0.866 342 K CB 0.275 32.794 32.500 0.032 0.000 1.028 342 K HN 0.555 nan 8.250 nan 0.000 0.514 343 N N 1.139 119.831 118.700 -0.013 0.000 2.463 343 N HA -0.096 4.644 4.740 0.000 0.000 0.181 343 N C 0.381 175.862 175.510 -0.047 0.000 1.078 343 N CA 0.835 53.864 53.050 -0.035 0.000 0.902 343 N CB -0.051 38.424 38.487 -0.020 0.000 0.970 343 N HN 0.516 nan 8.380 nan 0.000 0.451 344 D N -1.289 119.079 120.400 -0.053 0.000 2.349 344 D HA 0.156 4.796 4.640 0.000 0.000 0.215 344 D C 1.197 177.447 176.300 -0.083 0.000 1.016 344 D CA 0.512 54.480 54.000 -0.054 0.000 0.870 344 D CB -0.243 40.532 40.800 -0.042 0.000 0.917 344 D HN 0.139 nan 8.370 nan 0.000 0.524 345 G N -0.069 108.648 108.800 -0.138 0.000 2.163 345 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 345 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 345 G C 0.361 175.138 174.900 -0.205 0.000 0.991 345 G CA 0.215 45.189 45.100 -0.211 0.000 0.653 345 G HN 0.727 nan 8.290 nan 0.000 0.518 346 T N -1.611 112.852 114.554 -0.152 0.000 2.934 346 T HA 0.665 5.015 4.350 0.000 0.000 0.283 346 T C 0.629 175.234 174.700 -0.158 0.000 1.005 346 T CA -0.197 61.830 62.100 -0.122 0.000 1.041 346 T CB 2.277 71.107 68.868 -0.064 0.000 1.042 346 T HN 0.535 nan 8.240 nan 0.000 0.505 347 C N 1.705 120.920 119.300 -0.141 0.000 2.349 347 C HA 0.857 5.317 4.460 0.000 0.000 0.361 347 C C 0.487 175.399 174.990 -0.130 0.000 1.189 347 C CA -0.694 58.222 59.018 -0.169 0.000 2.155 347 C CB 0.817 28.464 27.740 -0.154 0.000 2.336 347 C HN 0.948 nan 8.230 nan 0.000 0.540 348 V N 0.636 120.440 119.914 -0.184 0.000 2.735 348 V HA 0.608 4.728 4.120 0.000 0.000 0.310 348 V C -0.432 175.602 176.094 -0.099 0.000 1.061 348 V CA -0.613 61.620 62.300 -0.112 0.000 0.913 348 V CB 1.206 32.926 31.823 -0.171 0.000 1.005 348 V HN 0.687 nan 8.190 nan 0.000 0.428 349 I N 4.016 124.588 120.570 0.003 0.000 2.754 349 I HA 0.499 4.669 4.170 0.000 0.000 0.285 349 I C 0.757 176.867 176.117 -0.012 0.000 1.166 349 I CA 0.765 62.062 61.300 -0.004 0.000 1.417 349 I CB 0.989 39.068 38.000 0.133 0.000 1.382 349 I HN 1.132 nan 8.210 nan 0.000 0.588 350 S N 2.758 118.331 115.700 -0.211 0.000 2.705 350 S HA 0.420 4.891 4.470 0.000 0.000 0.280 350 S C -0.867 173.422 174.600 -0.519 0.000 1.174 350 S CA -0.882 57.140 58.200 -0.296 0.000 0.823 350 S CB 2.117 65.287 63.200 -0.049 0.000 1.162 350 S HN 0.700 nan 8.310 nan 0.000 0.487 351 D N -0.291 119.899 120.400 -0.351 0.000 4.044 351 D HA -0.141 4.499 4.640 0.000 0.000 0.242 351 D C -0.913 175.062 176.300 -0.542 0.000 1.076 351 D CA 0.298 54.171 54.000 -0.211 0.000 1.171 351 D CB -1.234 39.563 40.800 -0.005 0.000 0.866 351 D HN 0.507 nan 8.370 nan 0.000 0.413 352 F N 0.405 120.273 119.950 -0.136 0.000 2.641 352 F HA 0.341 4.868 4.527 0.000 0.000 0.302 352 F C 2.365 178.005 175.800 -0.267 0.000 1.098 352 F CA 0.201 57.989 58.000 -0.353 0.000 1.318 352 F CB 0.465 39.149 39.000 -0.527 0.000 1.035 352 F HN 0.375 nan 8.300 nan 0.000 0.551 353 G N 0.131 108.912 108.800 -0.031 0.000 2.501 353 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 353 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 353 G C 1.378 176.176 174.900 -0.169 0.000 1.114 353 G CA 0.843 45.882 45.100 -0.102 0.000 0.757 353 G HN 0.431 nan 8.290 nan 0.000 0.559 354 L N 0.260 121.423 121.223 -0.099 0.000 2.858 354 L HA 0.242 4.582 4.340 0.000 0.000 0.251 354 L C 0.821 177.645 176.870 -0.077 0.000 1.149 354 L CA -0.340 54.459 54.840 -0.068 0.000 0.955 354 L CB 0.513 42.593 42.059 0.035 0.000 1.289 354 L HN -0.044 nan 8.230 nan 0.000 0.542 355 S N 1.208 116.841 115.700 -0.111 0.000 2.569 355 S HA 0.261 4.731 4.470 0.000 0.000 0.274 355 S C -0.209 174.334 174.600 -0.095 0.000 1.353 355 S CA 0.410 58.556 58.200 -0.091 0.000 1.023 355 S CB 0.807 63.970 63.200 -0.061 0.000 0.876 355 S HN 0.201 nan 8.310 nan 0.000 0.540 356 M N 1.496 121.046 119.600 -0.082 0.000 2.322 356 M HA 0.329 4.809 4.480 0.000 0.000 0.286 356 M C -1.279 174.961 176.300 -0.100 0.000 1.111 356 M CA -0.399 54.849 55.300 -0.087 0.000 0.941 356 M CB 1.573 34.138 32.600 -0.058 0.000 1.671 356 M HN 0.520 nan 8.290 nan 0.000 0.470 357 R N 4.185 124.618 120.500 -0.111 0.000 2.370 357 R HA 0.226 4.566 4.340 0.000 0.000 0.309 357 R C 0.350 176.601 176.300 -0.082 0.000 1.059 357 R CA 0.026 56.059 56.100 -0.112 0.000 0.981 357 R CB 0.325 30.560 30.300 -0.108 0.000 0.972 357 R HN 0.756 nan 8.270 nan 0.000 0.437 358 L N 1.221 122.393 121.223 -0.085 0.000 2.200 358 L HA 0.074 4.414 4.340 0.000 0.000 0.200 358 L C 0.471 177.317 176.870 -0.040 0.000 1.072 358 L CA 0.904 55.704 54.840 -0.067 0.000 0.787 358 L CB 0.169 42.175 42.059 -0.089 0.000 0.957 358 L HN 0.563 nan 8.230 nan 0.000 0.459 359 T N -0.297 114.241 114.554 -0.026 0.000 2.841 359 T HA 0.711 5.061 4.350 0.000 0.000 0.283 359 T C 0.034 174.800 174.700 0.110 0.000 1.000 359 T CA -0.027 62.090 62.100 0.028 0.000 0.977 359 T CB 2.122 71.013 68.868 0.038 0.000 0.979 359 T HN 0.452 nan 8.240 nan 0.000 0.446 360 G N 2.535 111.408 108.800 0.122 0.000 2.217 360 G HA2 0.231 4.191 3.960 0.000 0.000 0.173 360 G HA3 0.231 4.191 3.960 0.000 0.000 0.173 360 G C -1.538 173.404 174.900 0.071 0.000 1.324 360 G CA -0.478 44.734 45.100 0.187 0.000 1.225 360 G HN 0.839 nan 8.290 nan 0.000 0.494 376 E N 1.471 121.673 120.200 0.004 0.000 2.174 376 E HA 0.504 4.854 4.350 0.000 0.000 0.282 376 E C 0.910 177.550 176.600 0.066 0.000 0.992 376 E CA -0.532 55.905 56.400 0.061 0.000 0.803 376 E CB 1.439 31.202 29.700 0.105 0.000 1.090 376 E HN 1.079 nan 8.360 nan 0.000 0.396 377 V N -0.093 119.884 119.914 0.104 0.000 3.368 377 V HA 0.367 4.487 4.120 0.000 0.000 0.255 377 V C 0.919 177.104 176.094 0.153 0.000 1.466 377 V CA 0.569 62.937 62.300 0.112 0.000 1.095 377 V CB 0.182 32.062 31.823 0.096 0.000 0.899 377 V HN 0.468 nan 8.190 nan 0.000 0.440 378 G N 1.283 110.183 108.800 0.167 0.000 2.611 378 G HA2 0.406 4.366 3.960 0.000 0.000 0.273 378 G HA3 0.406 4.366 3.960 0.000 0.000 0.273 378 G C -0.061 174.956 174.900 0.196 0.000 1.305 378 G CA 0.367 45.581 45.100 0.189 0.000 1.010 378 G HN 0.365 nan 8.290 nan 0.000 0.509 379 T N 0.598 115.286 114.554 0.224 0.000 2.870 379 T HA 0.095 4.446 4.350 0.000 0.000 0.300 379 T C 1.799 176.635 174.700 0.228 0.000 0.989 379 T CA -0.134 62.111 62.100 0.240 0.000 1.139 379 T CB 1.135 70.204 68.868 0.334 0.000 0.920 379 T HN 0.321 nan 8.240 nan 0.000 0.537 380 I N 2.297 122.961 120.570 0.157 0.000 2.208 380 I HA -0.236 3.934 4.170 0.000 0.000 0.245 380 I C 2.704 178.810 176.117 -0.018 0.000 1.097 380 I CA 1.491 62.840 61.300 0.082 0.000 1.363 380 I CB -0.353 37.689 38.000 0.070 0.000 1.051 380 I HN 0.669 nan 8.210 nan 0.000 0.413 381 R N 0.356 120.821 120.500 -0.059 0.000 2.285 381 R HA -0.154 4.186 4.340 0.000 0.000 0.213 381 R C 1.037 177.199 176.300 -0.230 0.000 1.068 381 R CA 1.453 57.417 56.100 -0.227 0.000 1.004 381 R CB -0.351 29.752 30.300 -0.329 0.000 0.873 381 R HN 0.348 nan 8.270 nan 0.000 0.467 382 Y N 0.220 120.627 120.300 0.177 0.000 2.531 382 Y HA 0.388 4.938 4.550 0.000 0.000 0.249 382 Y C 0.295 176.382 175.900 0.313 0.000 1.168 382 Y CA -0.640 57.616 58.100 0.259 0.000 1.226 382 Y CB 0.414 38.985 38.460 0.185 0.000 1.177 382 Y HN -0.073 nan 8.280 nan 0.000 0.527 383 M N 0.889 120.644 119.600 0.259 0.000 2.217 383 M HA 0.398 4.878 4.480 0.000 0.000 0.354 383 M C 0.567 176.766 176.300 -0.167 0.000 1.225 383 M CA -0.382 54.976 55.300 0.097 0.000 1.137 383 M CB 0.782 33.384 32.600 0.004 0.000 1.576 383 M HN 0.227 nan 8.290 nan 0.000 0.461 384 A N 5.506 128.096 122.820 -0.383 0.000 2.366 384 A HA 0.331 4.651 4.320 0.000 0.000 0.249 384 A C -1.501 175.759 177.584 -0.540 0.000 1.084 384 A CA -1.282 50.170 52.037 -0.975 0.000 0.794 384 A CB -0.403 18.252 19.000 -0.575 0.000 1.034 384 A HN 0.663 nan 8.150 nan 0.000 0.491 385 P HA -0.256 nan 4.420 nan 0.000 0.216 385 P C 1.148 178.339 177.300 -0.183 0.000 1.153 385 P CA 1.851 64.780 63.100 -0.285 0.000 0.858 385 P CB -0.030 31.548 31.700 -0.203 0.000 0.789 386 E N 0.394 120.507 120.200 -0.144 0.000 2.110 386 E HA -0.101 4.249 4.350 0.000 0.000 0.193 386 E C 1.987 178.562 176.600 -0.041 0.000 0.988 386 E CA 1.208 57.566 56.400 -0.071 0.000 0.804 386 E CB -1.504 28.170 29.700 -0.043 0.000 0.745 386 E HN 0.096 nan 8.360 nan 0.000 0.458 387 V N 1.792 121.673 119.914 -0.055 0.000 2.343 387 V HA -0.217 3.903 4.120 0.000 0.000 0.247 387 V C 2.639 178.780 176.094 0.077 0.000 1.051 387 V CA 1.550 63.863 62.300 0.021 0.000 1.036 387 V CB -0.515 31.323 31.823 0.024 0.000 0.654 387 V HN 0.195 nan 8.190 nan 0.000 0.451 388 L N -0.347 120.821 121.223 -0.091 0.000 2.465 388 L HA -0.019 4.322 4.340 0.000 0.000 0.224 388 L C 2.161 178.996 176.870 -0.058 0.000 1.145 388 L CA 0.828 55.513 54.840 -0.260 0.000 0.834 388 L CB -0.283 41.483 42.059 -0.488 0.000 0.944 388 L HN 0.325 nan 8.230 nan 0.000 0.451 389 E N -0.233 119.967 120.200 -0.001 0.000 2.476 389 E HA 0.112 4.462 4.350 0.000 0.000 0.199 389 E C 1.533 178.173 176.600 0.066 0.000 1.021 389 E CA 0.675 57.092 56.400 0.027 0.000 0.907 389 E CB 0.671 30.362 29.700 -0.017 0.000 0.974 389 E HN 0.348 nan 8.360 nan 0.000 0.489 390 G N 1.749 110.607 108.800 0.097 0.000 2.187 390 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 390 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 390 G C 0.835 175.754 174.900 0.031 0.000 1.000 390 G CA 0.573 45.715 45.100 0.069 0.000 0.718 390 G HN 0.398 nan 8.290 nan 0.000 0.519 391 A N -0.349 122.483 122.820 0.019 0.000 2.577 391 A HA 0.649 4.969 4.320 0.000 0.000 0.280 391 A C 0.980 178.566 177.584 0.003 0.000 1.331 391 A CA 0.373 52.414 52.037 0.007 0.000 0.935 391 A CB 0.341 19.341 19.000 -0.001 0.000 1.082 391 A HN 0.954 nan 8.150 nan 0.000 0.525 392 V N 1.606 121.524 119.914 0.008 0.000 2.529 392 V HA -0.045 4.075 4.120 0.000 0.000 0.292 392 V C 0.845 176.942 176.094 0.004 0.000 1.028 392 V CA -0.175 62.129 62.300 0.006 0.000 1.074 392 V CB 0.102 31.932 31.823 0.012 0.000 0.958 392 V HN 0.657 nan 8.190 nan 0.000 0.481 393 N N 4.868 123.570 118.700 0.003 0.000 2.670 393 N HA 0.073 4.813 4.740 0.000 0.000 0.296 393 N C 0.725 176.235 175.510 -0.000 0.000 1.216 393 N CA 0.183 53.234 53.050 0.002 0.000 1.123 393 N CB -0.193 38.296 38.487 0.004 0.000 1.459 393 N HN 0.682 nan 8.380 nan 0.000 0.509 394 L N 1.079 122.301 121.223 -0.001 0.000 2.622 394 L HA 0.049 4.389 4.340 0.000 0.000 0.233 394 L C 2.385 179.251 176.870 -0.006 0.000 1.156 394 L CA 0.217 55.054 54.840 -0.004 0.000 0.866 394 L CB -0.284 41.773 42.059 -0.004 0.000 0.980 394 L HN 0.490 nan 8.230 nan 0.000 0.448 395 R N 0.339 120.836 120.500 -0.005 0.000 2.066 395 R HA -0.106 4.234 4.340 0.000 0.000 0.232 395 R C 0.816 177.112 176.300 -0.007 0.000 1.131 395 R CA 1.306 57.403 56.100 -0.006 0.000 0.955 395 R CB 0.180 30.477 30.300 -0.004 0.000 0.851 395 R HN 0.287 nan 8.270 nan 0.000 0.432 399 S N 0.893 116.566 115.700 -0.045 0.000 2.371 399 S HA 0.068 4.538 4.470 0.000 0.000 0.224 399 S C 1.898 176.486 174.600 -0.020 0.000 1.029 399 S CA 1.134 59.314 58.200 -0.033 0.000 0.978 399 S CB -0.043 63.151 63.200 -0.011 0.000 0.833 399 S HN 0.476 nan 8.310 nan 0.000 0.466 400 A N 1.588 124.400 122.820 -0.013 0.000 1.883 400 A HA -0.063 4.257 4.320 0.000 0.000 0.217 400 A C 2.050 179.637 177.584 0.005 0.000 1.186 400 A CA 1.309 53.346 52.037 0.002 0.000 0.624 400 A CB -0.746 18.255 19.000 0.001 0.000 0.822 400 A HN 0.467 nan 8.150 nan 0.000 0.444 401 L N -1.388 119.826 121.223 -0.016 0.000 2.240 401 L HA -0.082 4.259 4.340 0.000 0.000 0.211 401 L C 2.464 179.323 176.870 -0.018 0.000 1.106 401 L CA 1.053 55.889 54.840 -0.007 0.000 0.793 401 L CB -0.308 41.738 42.059 -0.022 0.000 0.927 401 L HN 0.369 nan 8.230 nan 0.000 0.446 402 K N -0.093 120.247 120.400 -0.100 0.000 2.155 402 K HA -0.153 4.168 4.320 0.000 0.000 0.203 402 K C 2.011 178.676 176.600 0.109 0.000 1.052 402 K CA 1.068 57.244 56.287 -0.185 0.000 0.948 402 K CB 0.054 32.351 32.500 -0.338 0.000 0.728 402 K HN 0.344 nan 8.250 nan 0.000 0.448 403 Q N -0.010 119.838 119.800 0.079 0.000 2.378 403 Q HA -0.032 4.309 4.340 0.000 0.000 0.205 403 Q C 1.885 177.977 176.000 0.153 0.000 0.954 403 Q CA 0.439 56.314 55.803 0.121 0.000 0.901 403 Q CB 0.365 29.156 28.738 0.087 0.000 0.981 403 Q HN 0.047 nan 8.270 nan 0.000 0.483 404 V N 1.117 121.109 119.914 0.129 0.000 2.323 404 V HA -0.239 3.881 4.120 0.000 0.000 0.244 404 V C 1.405 177.624 176.094 0.209 0.000 1.041 404 V CA 1.884 64.272 62.300 0.146 0.000 1.025 404 V CB -0.359 31.527 31.823 0.104 0.000 0.656 404 V HN 0.326 nan 8.190 nan 0.000 0.451 405 D N -0.240 120.282 120.400 0.203 0.000 2.116 405 D HA -0.187 4.454 4.640 0.000 0.000 0.193 405 D C 2.170 178.556 176.300 0.143 0.000 0.998 405 D CA 1.339 55.454 54.000 0.192 0.000 0.836 405 D CB -0.277 40.692 40.800 0.283 0.000 0.951 405 D HN 0.209 nan 8.370 nan 0.000 0.449 406 M N -0.457 119.245 119.600 0.170 0.000 2.117 406 M HA -0.156 4.324 4.480 0.000 0.000 0.262 406 M C 2.161 178.533 176.300 0.121 0.000 1.065 406 M CA 0.947 56.308 55.300 0.103 0.000 1.114 406 M CB -1.216 31.462 32.600 0.130 0.000 1.361 406 M HN 0.139 nan 8.290 nan 0.000 0.408 407 Y N 1.251 121.618 120.300 0.112 0.000 2.114 407 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 407 Y C 2.377 178.388 175.900 0.185 0.000 1.165 407 Y CA 2.459 60.665 58.100 0.176 0.000 1.148 407 Y CB -0.435 38.127 38.460 0.171 0.000 0.972 407 Y HN 0.216 nan 8.280 nan 0.000 0.504 408 A N 0.075 123.026 122.820 0.219 0.000 1.877 408 A HA -0.209 4.112 4.320 0.000 0.000 0.216 408 A C 2.191 179.744 177.584 -0.052 0.000 1.186 408 A CA 1.710 53.820 52.037 0.122 0.000 0.620 408 A CB -1.341 17.738 19.000 0.133 0.000 0.822 408 A HN 0.561 nan 8.150 nan 0.000 0.443 409 L N 0.354 121.494 121.223 -0.138 0.000 2.081 409 L HA -0.141 4.200 4.340 0.000 0.000 0.212 409 L C 2.355 178.920 176.870 -0.509 0.000 1.080 409 L CA 2.262 56.890 54.840 -0.354 0.000 0.754 409 L CB -0.989 40.832 42.059 -0.396 0.000 0.893 409 L HN 0.340 nan 8.230 nan 0.000 0.433 410 G N -0.564 108.062 108.800 -0.290 0.000 2.446 410 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 410 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 410 G C 1.551 176.508 174.900 0.095 0.000 1.168 410 G CA 1.166 46.166 45.100 -0.166 0.000 0.771 410 G HN 0.462 nan 8.290 nan 0.000 0.551 411 L N 0.036 121.350 121.223 0.152 0.000 2.056 411 L HA 0.017 4.357 4.340 0.000 0.000 0.207 411 L C 2.855 179.951 176.870 0.377 0.000 1.078 411 L CA 0.507 55.528 54.840 0.302 0.000 0.749 411 L CB -0.441 41.771 42.059 0.255 0.000 0.901 411 L HN 0.173 nan 8.230 nan 0.000 0.433 412 I N -1.105 119.586 120.570 0.202 0.000 2.151 412 I HA -0.354 3.816 4.170 0.000 0.000 0.243 412 I C 2.625 178.947 176.117 0.342 0.000 1.080 412 I CA 1.470 62.882 61.300 0.187 0.000 1.339 412 I CB -0.392 37.602 38.000 -0.011 0.000 1.039 412 I HN 0.159 nan 8.210 nan 0.000 0.409 413 Y N -0.382 120.065 120.300 0.244 0.000 2.114 413 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 413 Y C 2.306 178.514 175.900 0.514 0.000 1.165 413 Y CA 1.210 59.512 58.100 0.337 0.000 1.148 413 Y CB -1.412 37.194 38.460 0.243 0.000 0.972 413 Y HN 0.353 nan 8.280 nan 0.000 0.504 414 W N 1.367 122.967 121.300 0.500 0.000 2.335 414 W HA -0.196 4.464 4.660 0.000 0.000 0.311 414 W C 2.211 179.011 176.519 0.467 0.000 1.213 414 W CA 2.357 60.008 57.345 0.511 0.000 1.274 414 W CB -0.351 29.353 29.460 0.406 0.000 1.148 414 W HN 0.133 nan 8.180 nan 0.000 0.498 415 E N 0.108 120.666 120.200 0.597 0.000 2.085 415 E HA -0.280 4.070 4.350 0.000 0.000 0.194 415 E C 2.106 178.846 176.600 0.233 0.000 0.994 415 E CA 2.042 58.677 56.400 0.391 0.000 0.801 415 E CB -0.559 29.468 29.700 0.546 0.000 0.743 415 E HN 0.413 nan 8.360 nan 0.000 0.453 416 I N 0.008 120.692 120.570 0.191 0.000 2.179 416 I HA -0.247 3.923 4.170 0.000 0.000 0.242 416 I C 1.925 177.947 176.117 -0.158 0.000 1.088 416 I CA 1.183 62.452 61.300 -0.053 0.000 1.357 416 I CB -0.183 37.667 38.000 -0.249 0.000 1.051 416 I HN 0.028 nan 8.210 nan 0.000 0.409 417 F N -0.427 119.587 119.950 0.108 0.000 2.558 417 F HA -0.023 4.504 4.527 0.000 0.000 0.298 417 F C 2.287 178.247 175.800 0.266 0.000 1.119 417 F CA 0.548 58.598 58.000 0.083 0.000 1.451 417 F CB -0.310 38.684 39.000 -0.009 0.000 1.091 417 F HN 0.005 nan 8.300 nan 0.000 0.563 418 M N -0.499 119.292 119.600 0.319 0.000 2.549 418 M HA -0.068 4.412 4.480 0.000 0.000 0.260 418 M C 1.072 177.509 176.300 0.228 0.000 1.076 418 M CA 1.274 56.723 55.300 0.248 0.000 1.090 418 M CB -0.533 31.797 32.600 -0.451 0.000 1.418 418 M HN -0.018 nan 8.290 nan 0.000 0.486 419 R N -1.350 119.252 120.500 0.170 0.000 2.613 419 R HA 0.185 4.525 4.340 0.000 0.000 0.361 419 R C -0.393 175.971 176.300 0.106 0.000 1.072 419 R CA -0.050 56.105 56.100 0.091 0.000 1.089 419 R CB -0.166 30.171 30.300 0.062 0.000 1.343 419 R HN 0.193 nan 8.270 nan 0.000 0.571 420 C N 2.307 121.740 119.300 0.222 0.000 2.303 420 C HA 0.181 4.641 4.460 0.000 0.000 0.341 420 C C 2.220 177.402 174.990 0.319 0.000 1.244 420 C CA -0.168 58.977 59.018 0.211 0.000 1.765 420 C CB 0.189 28.064 27.740 0.226 0.000 2.379 420 C HN 0.705 nan 8.230 nan 0.000 0.530 421 T N 1.388 116.073 114.554 0.218 0.000 2.720 421 T HA -0.182 4.168 4.350 0.000 0.000 0.268 421 T C 1.060 175.900 174.700 0.234 0.000 1.037 421 T CA 2.065 64.293 62.100 0.214 0.000 1.144 421 T CB -0.310 68.635 68.868 0.129 0.000 0.864 421 T HN 0.751 nan 8.240 nan 0.000 0.444 422 D N 1.309 121.825 120.400 0.193 0.000 2.309 422 D HA 0.050 4.690 4.640 0.000 0.000 0.212 422 D C 1.719 178.025 176.300 0.011 0.000 0.968 422 D CA 0.534 54.603 54.000 0.116 0.000 0.882 422 D CB -0.243 40.663 40.800 0.177 0.000 0.918 422 D HN 0.431 nan 8.370 nan 0.000 0.503 423 L N -0.911 120.304 121.223 -0.013 0.000 2.592 423 L HA 0.136 4.477 4.340 0.000 0.000 0.227 423 L C 0.078 176.636 176.870 -0.521 0.000 1.127 423 L CA 0.074 54.670 54.840 -0.407 0.000 0.884 423 L CB 0.098 41.627 42.059 -0.883 0.000 1.065 423 L HN -0.136 nan 8.230 nan 0.000 0.457 424 F N 0.179 120.169 119.950 0.067 0.000 2.523 424 F HA 0.354 4.881 4.527 0.000 0.000 0.322 424 F C -2.242 173.593 175.800 0.059 0.000 1.361 424 F CA -2.295 55.770 58.000 0.110 0.000 1.151 424 F CB 0.173 39.254 39.000 0.135 0.000 1.391 424 F HN -0.151 nan 8.300 nan 0.000 0.566 425 P HA 0.183 nan 4.420 nan 0.000 0.268 425 P C 1.011 178.362 177.300 0.085 0.000 1.205 425 P CA 0.658 63.800 63.100 0.070 0.000 0.771 425 P CB 1.003 32.708 31.700 0.009 0.000 0.858 426 G N 0.970 109.807 108.800 0.062 0.000 2.168 426 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 426 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 426 G C -0.095 174.846 174.900 0.067 0.000 0.977 426 G CA 0.759 45.890 45.100 0.052 0.000 0.659 426 G HN 0.794 nan 8.290 nan 0.000 0.533 427 E N -1.326 118.933 120.200 0.098 0.000 2.445 427 E HA 0.697 5.047 4.350 0.000 0.000 0.279 427 E C -0.573 176.080 176.600 0.090 0.000 1.018 427 E CA -0.701 55.757 56.400 0.096 0.000 0.816 427 E CB 0.458 30.235 29.700 0.128 0.000 1.356 427 E HN 0.083 nan 8.360 nan 0.000 0.462 428 S N 0.710 116.434 115.700 0.040 0.000 2.548 428 S HA 0.217 4.687 4.470 0.000 0.000 0.277 428 S C 0.114 174.647 174.600 -0.112 0.000 1.315 428 S CA -0.787 57.404 58.200 -0.015 0.000 1.050 428 S CB 0.835 64.019 63.200 -0.027 0.000 0.918 428 S HN 0.371 nan 8.310 nan 0.000 0.497 429 V N 5.819 125.618 119.914 -0.191 0.000 2.585 429 V HA 0.141 4.261 4.120 0.000 0.000 0.296 429 V C -1.652 174.215 176.094 -0.379 0.000 1.035 429 V CA -1.304 60.705 62.300 -0.484 0.000 1.084 429 V CB -0.472 31.184 31.823 -0.278 0.000 0.953 429 V HN 0.698 nan 8.190 nan 0.000 0.483 430 P HA 0.195 nan 4.420 nan 0.000 0.275 430 P C -0.274 176.940 177.300 -0.142 0.000 1.228 430 P CA -0.494 62.467 63.100 -0.232 0.000 0.786 430 P CB 0.548 32.134 31.700 -0.190 0.000 0.927 431 E N 1.290 121.447 120.200 -0.071 0.000 2.481 431 E HA -0.103 4.247 4.350 0.000 0.000 0.263 431 E C -0.012 176.602 176.600 0.023 0.000 0.992 431 E CA 0.113 56.504 56.400 -0.016 0.000 0.938 431 E CB -0.046 29.651 29.700 -0.005 0.000 0.933 431 E HN 0.426 nan 8.360 nan 0.000 0.453 432 Y N 2.593 122.864 120.300 -0.049 0.000 2.881 432 Y HA -0.175 4.375 4.550 0.000 0.000 0.335 432 Y C 0.098 176.016 175.900 0.030 0.000 1.263 432 Y CA 1.036 59.126 58.100 -0.017 0.000 1.572 432 Y CB 0.323 38.777 38.460 -0.009 0.000 1.237 432 Y HN 0.284 nan 8.280 nan 0.000 0.568 433 Q N 6.478 125.907 119.800 -0.618 0.000 2.394 433 Q HA 0.399 4.739 4.340 0.000 0.000 0.273 433 Q C -0.729 174.890 176.000 -0.634 0.000 1.089 433 Q CA -1.122 54.379 55.803 -0.503 0.000 0.812 433 Q CB 2.656 31.339 28.738 -0.092 0.000 1.353 433 Q HN 0.733 nan 8.270 nan 0.000 0.438 434 M N 1.018 120.388 119.600 -0.383 0.000 2.226 434 M HA 0.277 4.757 4.480 0.000 0.000 0.324 434 M C 0.292 176.616 176.300 0.040 0.000 1.112 434 M CA -0.184 55.071 55.300 -0.077 0.000 1.176 434 M CB 0.603 33.218 32.600 0.025 0.000 1.430 434 M HN 0.707 nan 8.290 nan 0.000 0.462 435 A N 1.694 124.547 122.820 0.055 0.000 2.546 435 A HA 0.234 4.554 4.320 0.000 0.000 0.243 435 A C -0.033 177.305 177.584 -0.410 0.000 1.063 435 A CA 0.008 51.796 52.037 -0.415 0.000 0.757 435 A CB -0.720 18.039 19.000 -0.402 0.000 0.991 435 A HN 0.893 nan 8.150 nan 0.000 0.503 436 F N -0.744 118.929 119.950 -0.462 0.000 2.656 436 F HA -0.273 4.254 4.527 0.000 0.000 0.381 436 F C 1.602 177.253 175.800 -0.249 0.000 0.603 436 F CA 1.317 59.097 58.000 -0.366 0.000 1.335 436 F CB -1.904 36.884 39.000 -0.354 0.000 1.836 436 F HN 0.762 nan 8.300 nan 0.000 0.290 437 Q N 0.440 120.201 119.800 -0.064 0.000 2.096 437 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 437 Q C 2.182 178.157 176.000 -0.042 0.000 0.982 437 Q CA 2.753 58.524 55.803 -0.054 0.000 0.850 437 Q CB -0.076 28.624 28.738 -0.063 0.000 0.901 437 Q HN 0.703 nan 8.270 nan 0.000 0.422 438 T N -1.843 112.688 114.554 -0.038 0.000 2.788 438 T HA -0.138 4.212 4.350 0.000 0.000 0.268 438 T C 1.335 176.014 174.700 -0.034 0.000 1.044 438 T CA 1.445 63.528 62.100 -0.029 0.000 1.139 438 T CB -0.164 68.692 68.868 -0.020 0.000 0.867 438 T HN 0.254 nan 8.240 nan 0.000 0.454 439 E N 1.061 121.242 120.200 -0.033 0.000 2.051 439 E HA 0.036 4.386 4.350 0.000 0.000 0.189 439 E C 2.357 178.920 176.600 -0.061 0.000 0.979 439 E CA 1.220 57.596 56.400 -0.040 0.000 0.803 439 E CB -0.061 29.631 29.700 -0.015 0.000 0.761 439 E HN 0.598 nan 8.360 nan 0.000 0.451 440 V N -3.686 116.189 119.914 -0.066 0.000 3.605 440 V HA 0.505 4.625 4.120 0.000 0.000 0.284 440 V C 1.022 177.075 176.094 -0.068 0.000 1.386 440 V CA 0.183 62.431 62.300 -0.087 0.000 1.053 440 V CB -0.350 31.389 31.823 -0.140 0.000 0.857 440 V HN 0.260 nan 8.190 nan 0.000 0.436 441 G N 2.086 110.850 108.800 -0.059 0.000 2.601 441 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 441 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 441 G C -0.443 174.402 174.900 -0.092 0.000 1.294 441 G CA 0.195 45.258 45.100 -0.062 0.000 0.912 441 G HN 0.714 nan 8.290 nan 0.000 0.574 442 N N 1.000 119.628 118.700 -0.120 0.000 2.530 442 N HA 0.463 5.204 4.740 0.000 0.000 0.277 442 N C 0.273 175.660 175.510 -0.205 0.000 1.168 442 N CA 0.453 53.347 53.050 -0.261 0.000 0.979 442 N CB 0.104 38.380 38.487 -0.352 0.000 1.141 442 N HN 0.854 nan 8.380 nan 0.000 0.459 443 H N -1.988 117.082 119.070 -0.000 0.000 2.499 443 H HA -0.131 4.425 4.556 0.000 0.000 0.321 443 H C -1.943 173.378 175.328 -0.013 0.000 1.026 443 H CA -0.320 55.729 56.048 0.001 0.000 1.077 443 H CB -1.488 28.279 29.762 0.009 0.000 1.612 443 H HN 0.490 nan 8.280 nan 0.000 0.374 444 P HA 0.069 nan 4.420 nan 0.000 0.274 444 P C 0.408 177.719 177.300 0.018 0.000 1.246 444 P CA -0.383 62.711 63.100 -0.010 0.000 0.795 444 P CB 0.867 32.514 31.700 -0.088 0.000 1.006 445 T N -2.406 112.150 114.554 0.004 0.000 2.909 445 T HA 0.172 4.522 4.350 0.000 0.000 0.289 445 T C 0.982 175.707 174.700 0.042 0.000 1.005 445 T CA -0.517 61.609 62.100 0.042 0.000 1.084 445 T CB 0.283 69.174 68.868 0.038 0.000 0.975 445 T HN 0.264 nan 8.240 nan 0.000 0.509 446 F N 1.707 121.633 119.950 -0.041 0.000 2.120 446 F HA -0.117 4.410 4.527 0.000 0.000 0.300 446 F C 2.135 177.895 175.800 -0.067 0.000 1.095 446 F CA 1.956 59.925 58.000 -0.051 0.000 1.249 446 F CB -0.241 38.739 39.000 -0.034 0.000 0.995 446 F HN 0.724 nan 8.300 nan 0.000 0.480 447 E N 0.397 120.676 120.200 0.130 0.000 2.017 447 E HA -0.214 4.136 4.350 0.000 0.000 0.193 447 E C 1.963 178.508 176.600 -0.093 0.000 0.997 447 E CA 1.666 58.084 56.400 0.031 0.000 0.804 447 E CB -0.588 29.142 29.700 0.050 0.000 0.757 447 E HN 0.348 nan 8.360 nan 0.000 0.448 448 D N -0.239 120.108 120.400 -0.089 0.000 2.149 448 D HA -0.208 4.432 4.640 0.000 0.000 0.194 448 D C 1.860 178.029 176.300 -0.218 0.000 1.001 448 D CA 1.196 55.118 54.000 -0.131 0.000 0.849 448 D CB -0.205 40.529 40.800 -0.108 0.000 0.939 448 D HN 0.096 nan 8.370 nan 0.000 0.449 449 M N 0.513 119.942 119.600 -0.284 0.000 2.132 449 M HA -0.142 4.338 4.480 0.000 0.000 0.263 449 M C 2.075 178.125 176.300 -0.415 0.000 1.065 449 M CA 1.332 56.388 55.300 -0.406 0.000 1.122 449 M CB -0.347 31.984 32.600 -0.448 0.000 1.365 449 M HN -0.017 nan 8.290 nan 0.000 0.411 450 Q N -0.658 118.895 119.800 -0.412 0.000 2.077 450 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 450 Q C 1.812 177.672 176.000 -0.234 0.000 0.989 450 Q CA 2.465 58.069 55.803 -0.332 0.000 0.853 450 Q CB -0.270 28.314 28.738 -0.257 0.000 0.907 450 Q HN 0.393 nan 8.270 nan 0.000 0.418 451 V N 0.906 120.702 119.914 -0.196 0.000 2.295 451 V HA -0.251 3.870 4.120 0.000 0.000 0.246 451 V C 2.336 178.324 176.094 -0.177 0.000 1.049 451 V CA 1.621 63.830 62.300 -0.153 0.000 1.024 451 V CB -0.572 31.180 31.823 -0.118 0.000 0.648 451 V HN 0.435 nan 8.190 nan 0.000 0.447 452 L N -0.522 120.561 121.223 -0.233 0.000 2.027 452 L HA -0.067 4.273 4.340 0.000 0.000 0.206 452 L C 2.187 178.887 176.870 -0.283 0.000 1.074 452 L CA 1.997 56.679 54.840 -0.262 0.000 0.745 452 L CB -0.289 41.563 42.059 -0.345 0.000 0.898 452 L HN 0.111 nan 8.230 nan 0.000 0.433 453 V N -1.777 117.929 119.914 -0.347 0.000 2.341 453 V HA -0.095 4.026 4.120 0.000 0.000 0.240 453 V C 2.486 178.458 176.094 -0.204 0.000 1.035 453 V CA 1.514 63.630 62.300 -0.306 0.000 1.033 453 V CB -0.212 31.382 31.823 -0.381 0.000 0.678 453 V HN 0.534 nan 8.190 nan 0.000 0.464 454 S N -0.503 115.071 115.700 -0.210 0.000 2.348 454 S HA -0.128 4.343 4.470 0.000 0.000 0.219 454 S C 2.212 176.744 174.600 -0.114 0.000 1.033 454 S CA 1.266 59.373 58.200 -0.154 0.000 0.974 454 S CB -0.216 62.889 63.200 -0.159 0.000 0.868 454 S HN 0.394 nan 8.310 nan 0.000 0.459 455 R N 0.124 120.553 120.500 -0.118 0.000 2.115 455 R HA 0.102 4.443 4.340 0.000 0.000 0.226 455 R C 1.403 177.655 176.300 -0.079 0.000 1.100 455 R CA 1.332 57.379 56.100 -0.088 0.000 0.980 455 R CB -0.004 30.245 30.300 -0.086 0.000 0.875 455 R HN 0.486 nan 8.270 nan 0.000 0.445 456 E N -0.569 119.573 120.200 -0.097 0.000 2.526 456 E HA 0.065 4.416 4.350 0.000 0.000 0.208 456 E C -0.490 176.062 176.600 -0.080 0.000 0.997 456 E CA -0.083 56.267 56.400 -0.083 0.000 0.961 456 E CB 0.715 30.361 29.700 -0.090 0.000 1.030 456 E HN 0.079 nan 8.360 nan 0.000 0.483 457 K N 1.028 121.375 120.400 -0.089 0.000 3.069 457 K HA -0.188 4.132 4.320 0.000 0.000 0.267 457 K C -0.377 176.168 176.600 -0.093 0.000 1.082 457 K CA 0.402 56.645 56.287 -0.073 0.000 0.782 457 K CB -1.185 31.293 32.500 -0.037 0.000 1.230 457 K HN 0.118 nan 8.250 nan 0.000 0.488 458 Q N 0.900 120.629 119.800 -0.117 0.000 2.260 458 Q HA 0.354 4.694 4.340 0.000 0.000 0.242 458 Q C 0.427 176.347 176.000 -0.133 0.000 0.932 458 Q CA -0.064 55.667 55.803 -0.121 0.000 0.891 458 Q CB 1.328 30.005 28.738 -0.101 0.000 1.222 458 Q HN 0.109 nan 8.270 nan 0.000 0.453 459 R N 0.829 121.144 120.500 -0.308 0.000 2.855 459 R HA 0.570 4.910 4.340 0.000 0.000 0.266 459 R C -2.447 173.309 176.300 -0.907 0.000 1.034 459 R CA -2.343 53.289 56.100 -0.781 0.000 0.944 459 R CB 0.130 29.595 30.300 -1.391 0.000 1.219 459 R HN 0.357 nan 8.270 nan 0.000 0.474 460 P HA 0.036 nan 4.420 nan 0.000 0.266 460 P C -0.564 176.161 177.300 -0.958 0.000 1.195 460 P CA 0.169 62.385 63.100 -1.473 0.000 0.768 460 P CB 0.511 30.770 31.700 -2.402 0.000 0.838 461 K N 3.113 123.177 120.400 -0.561 0.000 2.234 461 K HA 0.310 4.631 4.320 0.000 0.000 0.282 461 K C -0.006 176.512 176.600 -0.136 0.000 1.039 461 K CA -0.253 55.858 56.287 -0.293 0.000 0.928 461 K CB 0.220 32.642 32.500 -0.131 0.000 1.039 461 K HN 0.390 nan 8.250 nan 0.000 0.470 462 F N 3.745 123.711 119.950 0.026 0.000 2.456 462 F HA 0.169 4.696 4.527 0.000 0.000 0.358 462 F C -1.297 174.308 175.800 -0.326 0.000 1.095 462 F CA -1.731 56.107 58.000 -0.271 0.000 1.216 462 F CB 0.209 39.082 39.000 -0.212 0.000 1.125 462 F HN 0.286 nan 8.300 nan 0.000 0.549 463 P HA 0.084 nan 4.420 nan 0.000 0.274 463 P C 0.341 177.572 177.300 -0.114 0.000 1.231 463 P CA -0.311 62.668 63.100 -0.202 0.000 0.790 463 P CB 0.749 32.346 31.700 -0.173 0.000 0.951 464 E N 1.380 121.584 120.200 0.007 0.000 2.160 464 E HA -0.197 4.153 4.350 0.000 0.000 0.195 464 E C 1.879 178.520 176.600 0.068 0.000 0.991 464 E CA 1.606 58.033 56.400 0.044 0.000 0.810 464 E CB -0.822 28.910 29.700 0.053 0.000 0.742 464 E HN 0.543 nan 8.360 nan 0.000 0.466 465 A N 1.179 124.051 122.820 0.086 0.000 2.032 465 A HA -0.165 4.155 4.320 0.000 0.000 0.221 465 A C 0.456 178.114 177.584 0.124 0.000 1.165 465 A CA 0.721 52.821 52.037 0.106 0.000 0.645 465 A CB -0.716 18.380 19.000 0.159 0.000 0.807 465 A HN 0.160 nan 8.150 nan 0.000 0.453 466 W N 1.786 122.964 121.300 -0.203 0.000 2.546 466 W HA 0.335 4.995 4.660 0.000 0.000 0.323 466 W C -0.085 176.356 176.519 -0.130 0.000 1.272 466 W CA -0.984 56.238 57.345 -0.206 0.000 1.404 466 W CB 0.109 29.466 29.460 -0.173 0.000 1.411 466 W HN 0.003 nan 8.180 nan 0.000 0.480 467 K N 2.687 123.117 120.400 0.050 0.000 2.310 467 K HA 0.003 4.323 4.320 0.000 0.000 0.290 467 K C 0.534 177.122 176.600 -0.020 0.000 1.077 467 K CA -0.238 56.054 56.287 0.008 0.000 0.922 467 K CB 0.813 33.298 32.500 -0.024 0.000 1.057 467 K HN 0.524 nan 8.250 nan 0.000 0.479 468 E N 2.529 122.728 120.200 -0.001 0.000 2.379 468 E HA -0.042 4.309 4.350 0.000 0.000 0.209 468 E C -0.218 176.362 176.600 -0.034 0.000 1.284 468 E CA 0.031 56.417 56.400 -0.024 0.000 1.333 468 E CB -0.171 29.524 29.700 -0.008 0.000 1.307 468 E HN 0.388 nan 8.360 nan 0.000 0.441 469 N N -0.442 118.232 118.700 -0.044 0.000 2.336 469 N HA -0.023 4.717 4.740 0.000 0.000 0.189 469 N C -0.611 174.859 175.510 -0.066 0.000 1.113 469 N CA 0.022 53.044 53.050 -0.046 0.000 0.858 469 N CB 0.936 39.398 38.487 -0.042 0.000 0.970 469 N HN 0.053 nan 8.380 nan 0.000 0.471 470 S N -0.769 114.877 115.700 -0.089 0.000 2.542 470 S HA 0.328 4.798 4.470 0.000 0.000 0.293 470 S C 0.590 175.123 174.600 -0.112 0.000 1.089 470 S CA -0.870 57.263 58.200 -0.112 0.000 0.961 470 S CB 1.726 64.830 63.200 -0.161 0.000 1.062 470 S HN -0.024 nan 8.310 nan 0.000 0.483 471 L N 2.859 124.022 121.223 -0.100 0.000 2.079 471 L HA 0.089 4.429 4.340 0.000 0.000 0.210 471 L C 2.538 179.346 176.870 -0.104 0.000 1.081 471 L CA 2.616 57.404 54.840 -0.086 0.000 0.752 471 L CB -1.408 40.612 42.059 -0.065 0.000 0.896 471 L HN 0.989 nan 8.230 nan 0.000 0.433 472 A N -1.141 121.585 122.820 -0.155 0.000 1.845 472 A HA -0.167 4.154 4.320 0.000 0.000 0.215 472 A C 2.255 179.735 177.584 -0.173 0.000 1.195 472 A CA 2.199 54.128 52.037 -0.180 0.000 0.616 472 A CB -1.208 17.537 19.000 -0.425 0.000 0.832 472 A HN 0.269 nan 8.150 nan 0.000 0.443 473 V N 0.238 119.998 119.914 -0.256 0.000 2.332 473 V HA -0.282 3.838 4.120 0.000 0.000 0.248 473 V C 2.688 178.689 176.094 -0.155 0.000 1.055 473 V CA 2.423 64.592 62.300 -0.218 0.000 1.038 473 V CB -0.889 30.806 31.823 -0.213 0.000 0.651 473 V HN 0.692 nan 8.190 nan 0.000 0.450 474 R N -0.169 120.257 120.500 -0.123 0.000 2.081 474 R HA -0.172 4.168 4.340 0.000 0.000 0.235 474 R C 2.576 178.814 176.300 -0.103 0.000 1.131 474 R CA 1.890 57.931 56.100 -0.100 0.000 0.960 474 R CB -0.423 29.835 30.300 -0.070 0.000 0.856 474 R HN 0.455 nan 8.270 nan 0.000 0.436 475 S N 0.143 115.786 115.700 -0.094 0.000 2.368 475 S HA -0.098 4.372 4.470 0.000 0.000 0.224 475 S C 1.837 176.362 174.600 -0.124 0.000 1.029 475 S CA 0.974 59.123 58.200 -0.083 0.000 0.988 475 S CB -0.283 62.883 63.200 -0.057 0.000 0.838 475 S HN 0.351 nan 8.310 nan 0.000 0.462 476 L N 1.982 123.108 121.223 -0.161 0.000 1.971 476 L HA -0.119 4.221 4.340 0.000 0.000 0.215 476 L C 2.233 178.948 176.870 -0.258 0.000 1.072 476 L CA 2.054 56.728 54.840 -0.277 0.000 0.758 476 L CB -0.713 41.138 42.059 -0.347 0.000 0.889 476 L HN 0.209 nan 8.230 nan 0.000 0.433 477 K N -0.651 119.582 120.400 -0.278 0.000 2.063 477 K HA -0.207 4.113 4.320 0.000 0.000 0.208 477 K C 2.018 178.512 176.600 -0.176 0.000 1.048 477 K CA 1.982 58.023 56.287 -0.409 0.000 0.928 477 K CB -0.208 31.969 32.500 -0.537 0.000 0.713 477 K HN 0.484 nan 8.250 nan 0.000 0.442 478 E N -0.216 119.915 120.200 -0.115 0.000 2.106 478 E HA -0.121 4.230 4.350 0.000 0.000 0.192 478 E C 1.929 178.500 176.600 -0.049 0.000 0.984 478 E CA 1.306 57.677 56.400 -0.048 0.000 0.806 478 E CB 0.047 29.728 29.700 -0.031 0.000 0.750 478 E HN 0.246 nan 8.360 nan 0.000 0.458 479 T N 1.174 115.683 114.554 -0.075 0.000 2.746 479 T HA -0.105 4.245 4.350 0.000 0.000 0.267 479 T C 1.928 176.608 174.700 -0.033 0.000 1.039 479 T CA 0.829 62.901 62.100 -0.047 0.000 1.142 479 T CB -0.117 68.691 68.868 -0.101 0.000 0.866 479 T HN 0.116 nan 8.240 nan 0.000 0.444 480 I N 0.843 121.357 120.570 -0.094 0.000 2.252 480 I HA -0.132 4.038 4.170 0.000 0.000 0.245 480 I C 2.578 178.270 176.117 -0.709 0.000 1.102 480 I CA 1.401 62.564 61.300 -0.228 0.000 1.385 480 I CB -0.374 37.557 38.000 -0.114 0.000 1.064 480 I HN 0.315 nan 8.210 nan 0.000 0.414 481 E N 0.522 120.457 120.200 -0.442 0.000 2.208 481 E HA -0.194 4.156 4.350 0.000 0.000 0.193 481 E C 1.395 177.949 176.600 -0.076 0.000 0.988 481 E CA 0.788 57.007 56.400 -0.302 0.000 0.828 481 E CB 0.025 29.815 29.700 0.150 0.000 0.763 481 E HN 0.417 nan 8.360 nan 0.000 0.478 482 D N -0.319 120.050 120.400 -0.052 0.000 2.269 482 D HA -0.070 4.570 4.640 0.000 0.000 0.208 482 D C 1.612 177.946 176.300 0.057 0.000 0.963 482 D CA 0.538 54.559 54.000 0.035 0.000 0.864 482 D CB -0.035 40.786 40.800 0.035 0.000 0.936 482 D HN 0.204 nan 8.370 nan 0.000 0.505 483 C N 0.348 119.642 119.300 -0.009 0.000 2.505 483 C HA -0.030 4.430 4.460 0.000 0.000 0.279 483 C C 1.903 177.001 174.990 0.181 0.000 1.316 483 C CA -0.166 58.879 59.018 0.045 0.000 1.720 483 C CB -1.023 26.693 27.740 -0.041 0.000 2.050 483 C HN 0.586 nan 8.230 nan 0.000 0.493 484 W N 1.266 122.622 121.300 0.094 0.000 3.325 484 W HA 0.388 5.049 4.660 0.001 0.000 0.370 484 W C -0.101 176.582 176.519 0.273 0.000 1.169 484 W CA -1.707 55.714 57.345 0.127 0.000 1.874 484 W CB -1.539 27.805 29.460 -0.193 0.000 1.076 484 W HN 0.069 nan 8.180 nan 0.000 0.684 485 D N 2.068 122.779 120.400 0.519 0.000 2.525 485 D HA -0.161 4.479 4.640 0.000 0.000 0.235 485 D C 1.303 177.774 176.300 0.285 0.000 1.137 485 D CA 0.661 54.883 54.000 0.369 0.000 0.868 485 D CB 1.253 42.194 40.800 0.234 0.000 1.180 485 D HN 0.186 nan 8.370 nan 0.000 0.465 486 Q N 1.878 121.800 119.800 0.202 0.000 2.181 486 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 486 Q C 0.019 176.067 176.000 0.081 0.000 0.980 486 Q CA 1.175 57.046 55.803 0.113 0.000 0.862 486 Q CB 0.086 28.866 28.738 0.069 0.000 0.905 486 Q HN 0.468 nan 8.270 nan 0.000 0.429 487 D N -1.178 119.278 120.400 0.093 0.000 2.313 487 D HA 0.188 4.828 4.640 0.000 0.000 0.239 487 D C 0.270 176.622 176.300 0.087 0.000 1.142 487 D CA 0.437 54.480 54.000 0.072 0.000 0.847 487 D CB 1.390 42.227 40.800 0.063 0.000 1.082 487 D HN 0.244 nan 8.370 nan 0.000 0.480 488 A N 4.734 127.596 122.820 0.069 0.000 1.930 488 A HA -0.158 4.162 4.320 0.000 0.000 0.217 488 A C 1.657 179.286 177.584 0.075 0.000 1.175 488 A CA 1.043 53.127 52.037 0.079 0.000 0.627 488 A CB -0.291 18.741 19.000 0.053 0.000 0.815 488 A HN 0.747 nan 8.150 nan 0.000 0.443 489 E N -0.042 120.193 120.200 0.058 0.000 2.418 489 E HA 0.038 4.389 4.350 0.000 0.000 0.197 489 E C 1.657 178.292 176.600 0.058 0.000 1.026 489 E CA 0.678 57.109 56.400 0.051 0.000 0.862 489 E CB -0.178 29.545 29.700 0.038 0.000 0.799 489 E HN 0.603 nan 8.360 nan 0.000 0.518 490 A N 1.418 124.279 122.820 0.069 0.000 2.238 490 A HA 0.070 4.391 4.320 0.000 0.000 0.210 490 A C 0.978 178.613 177.584 0.086 0.000 1.179 490 A CA -0.220 51.860 52.037 0.072 0.000 0.827 490 A CB 0.063 19.108 19.000 0.074 0.000 0.856 490 A HN -0.011 nan 8.150 nan 0.000 0.488 491 R N -0.033 120.527 120.500 0.100 0.000 2.594 491 R HA 0.413 4.753 4.340 0.000 0.000 0.272 491 R C -0.463 175.893 176.300 0.093 0.000 1.074 491 R CA -0.395 55.773 56.100 0.113 0.000 1.105 491 R CB 0.440 30.825 30.300 0.143 0.000 1.008 491 R HN 0.327 nan 8.270 nan 0.000 0.472 492 L N 1.763 123.039 121.223 0.088 0.000 2.483 492 L HA 0.020 4.361 4.340 0.000 0.000 0.276 492 L C 1.242 178.164 176.870 0.087 0.000 1.213 492 L CA 0.023 54.910 54.840 0.079 0.000 0.843 492 L CB 0.071 42.177 42.059 0.079 0.000 1.107 492 L HN 0.769 nan 8.230 nan 0.000 0.487 493 T N -0.771 113.832 114.554 0.081 0.000 2.766 493 T HA 0.283 4.634 4.350 0.000 0.000 0.295 493 T C 1.111 175.863 174.700 0.086 0.000 1.024 493 T CA -0.209 61.948 62.100 0.094 0.000 1.018 493 T CB 1.339 70.257 68.868 0.082 0.000 1.002 493 T HN 0.658 nan 8.240 nan 0.000 0.532 494 A N 0.401 123.274 122.820 0.089 0.000 1.969 494 A HA 0.060 4.380 4.320 0.000 0.000 0.218 494 A C 1.600 179.204 177.584 0.034 0.000 1.169 494 A CA 0.986 53.038 52.037 0.024 0.000 0.635 494 A CB -0.792 18.159 19.000 -0.081 0.000 0.810 494 A HN 0.840 nan 8.150 nan 0.000 0.445 498 E N 0.319 120.570 120.200 0.086 0.000 2.072 498 E HA -0.229 4.121 4.350 0.000 0.000 0.191 498 E C 1.750 178.442 176.600 0.154 0.000 0.985 498 E CA 1.553 58.005 56.400 0.087 0.000 0.801 498 E CB 0.029 29.746 29.700 0.029 0.000 0.750 498 E HN 0.513 nan 8.360 nan 0.000 0.452 499 E N 0.770 121.029 120.200 0.099 0.000 2.051 499 E HA -0.187 4.163 4.350 0.000 0.000 0.192 499 E C 2.098 178.728 176.600 0.049 0.000 0.991 499 E CA 1.317 57.761 56.400 0.074 0.000 0.799 499 E CB -0.006 29.725 29.700 0.051 0.000 0.748 499 E HN 0.090 nan 8.360 nan 0.000 0.449 500 R N -0.341 120.181 120.500 0.038 0.000 2.094 500 R HA -0.146 4.195 4.340 0.000 0.000 0.239 500 R C 2.242 178.527 176.300 -0.025 0.000 1.137 500 R CA 1.655 57.756 56.100 0.000 0.000 0.943 500 R CB -0.635 29.659 30.300 -0.011 0.000 0.850 500 R HN 0.361 nan 8.270 nan 0.000 0.433 501 M N 0.028 119.628 119.600 -0.000 0.000 2.175 501 M HA -0.018 4.463 4.480 0.000 0.000 0.264 501 M C 2.400 178.690 176.300 -0.016 0.000 1.063 501 M CA 1.383 56.669 55.300 -0.022 0.000 1.119 501 M CB -1.147 31.477 32.600 0.041 0.000 1.377 501 M HN 0.125 nan 8.290 nan 0.000 0.415 502 A N 0.266 123.109 122.820 0.039 0.000 1.908 502 A HA -0.196 4.124 4.320 0.000 0.000 0.218 502 A C 2.093 179.609 177.584 -0.112 0.000 1.181 502 A CA 1.910 53.853 52.037 -0.157 0.000 0.627 502 A CB -0.709 18.236 19.000 -0.092 0.000 0.818 502 A HN 0.575 nan 8.150 nan 0.000 0.445 503 E N -0.194 119.976 120.200 -0.050 0.000 2.072 503 E HA -0.107 4.243 4.350 0.000 0.000 0.191 503 E C 1.933 178.525 176.600 -0.013 0.000 0.985 503 E CA 1.031 57.409 56.400 -0.036 0.000 0.801 503 E CB -0.298 29.391 29.700 -0.019 0.000 0.750 503 E HN 0.614 nan 8.360 nan 0.000 0.452 504 L N 0.435 121.655 121.223 -0.005 0.000 2.127 504 L HA -0.203 4.138 4.340 0.000 0.000 0.211 504 L C 2.623 179.561 176.870 0.114 0.000 1.089 504 L CA 0.974 55.869 54.840 0.091 0.000 0.757 504 L CB -0.274 41.769 42.059 -0.026 0.000 0.899 504 L HN 0.259 nan 8.230 nan 0.000 0.434 505 M N -0.862 118.699 119.600 -0.065 0.000 2.229 505 M HA -0.164 4.316 4.480 0.000 0.000 0.264 505 M C 1.786 178.037 176.300 -0.081 0.000 1.063 505 M CA 1.534 56.760 55.300 -0.124 0.000 1.114 505 M CB 0.133 32.604 32.600 -0.216 0.000 1.387 505 M HN 0.178 nan 8.290 nan 0.000 0.420 506 M N 1.078 120.629 119.600 -0.081 0.000 2.581 506 M HA 0.243 4.723 4.480 0.000 0.000 0.224 506 M C -0.210 176.003 176.300 -0.145 0.000 1.171 506 M CA 0.155 55.382 55.300 -0.123 0.000 0.993 506 M CB -0.410 32.124 32.600 -0.110 0.000 1.685 506 M HN 0.272 nan 8.290 nan 0.000 0.479 507 I N -4.996 115.512 120.570 -0.103 0.000 3.279 507 I HA 0.551 4.721 4.170 0.000 0.000 0.315 507 I C -1.320 174.695 176.117 -0.169 0.000 1.187 507 I CA -1.324 59.884 61.300 -0.153 0.000 0.953 507 I CB 1.387 39.357 38.000 -0.050 0.000 1.279 507 I HN -0.025 nan 8.210 nan 0.000 0.465 508 W N 1.140 122.382 121.300 -0.096 0.000 2.166 508 W HA 0.325 4.985 4.660 0.000 0.000 0.364 508 W C 1.625 177.739 176.519 -0.674 0.000 1.344 508 W CA -0.225 56.969 57.345 -0.252 0.000 1.471 508 W CB 0.547 29.901 29.460 -0.176 0.000 1.220 508 W HN 0.647 nan 8.180 nan 0.000 0.666 509 E N 0.798 120.628 120.200 -0.617 0.000 2.299 509 E HA -0.018 4.333 4.350 0.000 0.000 0.193 509 E C 0.359 176.646 176.600 -0.522 0.000 0.998 509 E CA 0.620 56.390 56.400 -1.049 0.000 0.851 509 E CB -0.003 29.155 29.700 -0.902 0.000 0.795 509 E HN 0.411 nan 8.360 nan 0.000 0.492 510 R N 0.833 121.163 120.500 -0.282 0.000 2.598 510 R HA 0.241 4.581 4.340 0.000 0.000 0.279 510 R C -0.293 175.920 176.300 -0.145 0.000 0.984 510 R CA -0.731 55.246 56.100 -0.204 0.000 0.999 510 R CB 0.788 30.977 30.300 -0.185 0.000 1.114 510 R HN -0.062 nan 8.270 nan 0.000 0.493 511 N N 2.519 121.144 118.700 -0.125 0.000 2.458 511 N HA -0.024 4.716 4.740 0.000 0.000 0.258 511 N C -0.421 175.046 175.510 -0.071 0.000 1.219 511 N CA 0.452 53.449 53.050 -0.088 0.000 0.902 511 N CB 0.770 39.211 38.487 -0.077 0.000 1.076 511 N HN 0.403 nan 8.380 nan 0.000 0.455 512 K N 1.139 121.512 120.400 -0.046 0.000 2.230 512 K HA 0.081 4.401 4.320 0.000 0.000 0.253 512 K C 0.222 176.796 176.600 -0.042 0.000 1.008 512 K CA 0.053 56.318 56.287 -0.036 0.000 0.910 512 K CB 0.398 32.892 32.500 -0.011 0.000 0.994 512 K HN 0.681 nan 8.250 nan 0.000 0.495 513 S N 0.000 115.675 115.700 -0.042 0.000 2.498 513 S HA 0.000 4.470 4.470 0.000 0.000 0.327 513 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 513 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 513 S HN 0.000 nan 8.310 nan 0.000 0.517