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 3my0_1_P DATA FIRST_RESID 195 DATA SEQUENCE QRTVARQVAL VECVGKGRYG EVWRGLWHGE SVAVKIFSSR DEQSWFRETE DATA SEQUENCE IYNTVLLRHD NILGFIASDM XXXXXXXQLW LITHYHEHGS LYDFLQRQTL DATA SEQUENCE EPHLALRLAV SAACGLAHLH VEIXXTQGKP AIAHRDFKSR NVLVKSNLQC DATA SEQUENCE CIADLGLAVM HSQGSDYLDI GNNPRVGTKR YMAPEVLDEQ IRTDCFESYK DATA SEQUENCE WTDIWAFGLV LWEIARRTIV NGIVEDYRPP FYDVVPNDPS FEDMKKVVCV DATA SEQUENCE DQQTPTIPNR LAADPVLSGL AQMMRECWYP NPSARLTALR IKKTLQKIS 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 195 Q HA 0.000 nan 4.340 nan 0.000 0.214 195 Q C 0.000 176.011 176.000 0.018 0.000 1.003 195 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 195 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 196 R N 1.180 121.690 120.500 0.017 0.000 2.094 196 R HA -0.172 4.162 4.340 -0.011 0.000 0.239 196 R C 2.256 178.551 176.300 -0.007 0.000 1.137 196 R CA 2.801 58.903 56.100 0.004 0.000 0.943 196 R CB -2.229 28.075 30.300 0.006 0.000 0.850 196 R HN 0.529 nan 8.270 nan 0.000 0.433 197 T N -2.204 112.349 114.554 -0.002 0.000 2.809 197 T HA -0.030 4.314 4.350 -0.011 0.000 0.260 197 T C 2.017 176.717 174.700 0.001 0.000 1.039 197 T CA 1.538 63.636 62.100 -0.004 0.000 1.141 197 T CB -0.257 68.610 68.868 -0.001 0.000 0.869 197 T HN 0.181 nan 8.240 nan 0.000 0.437 198 V N 1.627 121.544 119.914 0.005 0.000 2.970 198 V HA 0.252 4.366 4.120 -0.011 0.000 0.260 198 V C 2.964 179.079 176.094 0.036 0.000 1.100 198 V CA 1.111 63.417 62.300 0.010 0.000 1.122 198 V CB -1.000 30.820 31.823 -0.006 0.000 0.721 198 V HN 0.718 nan 8.190 nan 0.000 0.483 199 A N 0.284 123.131 122.820 0.045 0.000 2.095 199 A HA 0.128 4.442 4.320 -0.011 0.000 0.212 199 A C 2.447 180.065 177.584 0.056 0.000 1.162 199 A CA 1.016 53.115 52.037 0.103 0.000 0.753 199 A CB -0.345 18.710 19.000 0.091 0.000 0.840 199 A HN 0.451 nan 8.150 nan 0.000 0.468 200 R N -0.012 120.484 120.500 -0.006 0.000 2.115 200 R HA -0.017 4.316 4.340 -0.011 0.000 0.226 200 R C 1.895 178.200 176.300 0.008 0.000 1.100 200 R CA 1.716 57.798 56.100 -0.030 0.000 0.980 200 R CB -1.056 29.221 30.300 -0.039 0.000 0.875 200 R HN 0.731 nan 8.270 nan 0.000 0.445 201 Q N -0.383 119.431 119.800 0.023 0.000 2.354 201 Q HA 0.171 4.504 4.340 -0.011 0.000 0.203 201 Q C 0.219 176.242 176.000 0.038 0.000 0.933 201 Q CA 0.068 55.885 55.803 0.022 0.000 0.901 201 Q CB 0.522 29.267 28.738 0.012 0.000 1.007 201 Q HN 0.381 nan 8.270 nan 0.000 0.495 202 V N 1.904 121.862 119.914 0.073 0.000 2.540 202 V HA 0.066 4.180 4.120 -0.011 0.000 0.297 202 V C 0.088 176.221 176.094 0.065 0.000 1.024 202 V CA -0.082 62.263 62.300 0.075 0.000 1.105 202 V CB 0.563 32.459 31.823 0.122 0.000 0.938 202 V HN 0.188 nan 8.190 nan 0.000 0.482 203 A N 6.988 129.817 122.820 0.015 0.000 2.292 203 A HA 0.716 5.030 4.320 -0.011 0.000 0.319 203 A C -0.476 177.083 177.584 -0.042 0.000 1.206 203 A CA -0.623 51.409 52.037 -0.008 0.000 0.835 203 A CB 0.461 19.455 19.000 -0.009 0.000 1.164 203 A HN 0.802 nan 8.150 nan 0.000 0.505 204 L N 3.662 124.829 121.223 -0.093 0.000 2.290 204 L HA 0.302 4.636 4.340 -0.011 0.000 0.284 204 L C 0.555 177.422 176.870 -0.004 0.000 1.078 204 L CA -0.431 54.325 54.840 -0.141 0.000 0.815 204 L CB 1.365 43.124 42.059 -0.498 0.000 1.162 204 L HN 0.620 nan 8.230 nan 0.000 0.435 205 V N 1.203 121.196 119.914 0.132 0.000 2.854 205 V HA 0.192 4.305 4.120 -0.011 0.000 0.236 205 V C 0.706 176.956 176.094 0.259 0.000 1.157 205 V CA 1.038 63.422 62.300 0.140 0.000 1.187 205 V CB 0.627 32.472 31.823 0.035 0.000 0.949 205 V HN 0.829 nan 8.190 nan 0.000 0.488 206 E N -0.983 119.377 120.200 0.267 0.000 2.290 206 E HA 0.499 4.843 4.350 -0.011 0.000 0.274 206 E C -0.990 175.448 176.600 -0.271 0.000 0.889 206 E CA -0.199 56.225 56.400 0.041 0.000 0.760 206 E CB 1.125 30.806 29.700 -0.033 0.000 1.206 206 E HN 0.299 nan 8.360 nan 0.000 0.419 207 C N 3.543 122.265 119.300 -0.964 0.000 2.349 207 C HA 0.541 4.995 4.460 -0.011 0.000 0.348 207 C C 1.468 176.119 174.990 -0.565 0.000 1.223 207 C CA 0.450 58.646 59.018 -1.370 0.000 1.746 207 C CB -1.271 25.448 27.740 -1.702 0.000 2.360 207 C HN 1.105 nan 8.230 nan 0.000 0.533 208 V N 4.198 123.905 119.914 -0.345 0.000 3.578 208 V HA 0.582 4.695 4.120 -0.011 0.000 0.290 208 V C 0.732 176.780 176.094 -0.077 0.000 1.376 208 V CA 0.687 62.914 62.300 -0.121 0.000 1.083 208 V CB -0.483 31.364 31.823 0.040 0.000 0.911 208 V HN 1.080 nan 8.190 nan 0.000 0.433 209 G N -0.732 107.994 108.800 -0.123 0.000 2.732 209 G HA2 0.729 4.682 3.960 -0.011 0.000 0.296 209 G HA3 0.729 4.682 3.960 -0.011 0.000 0.296 209 G C -1.272 173.596 174.900 -0.052 0.000 1.448 209 G CA 0.038 45.129 45.100 -0.016 0.000 0.911 209 G HN 0.667 nan 8.290 nan 0.000 0.528 210 K N -0.713 119.650 120.400 -0.061 0.000 2.542 210 K HA 1.013 5.327 4.320 -0.011 0.000 0.259 210 K C -0.011 176.392 176.600 -0.329 0.000 0.932 210 K CA 0.061 56.226 56.287 -0.203 0.000 0.820 210 K CB 1.789 34.196 32.500 -0.156 0.000 1.345 210 K HN 2.515 nan 8.250 nan 0.000 0.432 211 G N -1.176 107.252 108.800 -0.621 0.000 2.427 211 G HA2 0.553 4.507 3.960 -0.011 0.000 0.306 211 G HA3 0.553 4.507 3.960 -0.011 0.000 0.306 211 G C 0.666 175.238 174.900 -0.547 0.000 1.280 211 G CA 0.962 45.706 45.100 -0.594 0.000 0.837 211 G HN 1.345 nan 8.290 nan 0.000 0.482 212 R N -1.245 119.073 120.500 -0.303 0.000 2.189 212 R HA 0.076 4.410 4.340 -0.011 0.000 0.223 212 R C 2.219 178.477 176.300 -0.069 0.000 1.092 212 R CA 2.522 58.549 56.100 -0.121 0.000 0.989 212 R CB -1.658 28.640 30.300 -0.003 0.000 0.876 212 R HN 1.141 nan 8.270 nan 0.000 0.457 213 Y N -2.101 118.213 120.300 0.023 0.000 2.439 213 Y HA 0.350 4.893 4.550 -0.012 0.000 0.292 213 Y C 1.248 177.134 175.900 -0.024 0.000 1.130 213 Y CA -0.120 57.990 58.100 0.017 0.000 1.254 213 Y CB -0.196 38.245 38.460 -0.031 0.000 1.000 213 Y HN 0.512 nan 8.280 nan 0.000 0.554 214 G N -0.172 108.428 108.800 -0.334 0.000 2.204 214 G HA2 0.038 3.992 3.960 -0.011 0.000 0.153 214 G HA3 0.038 3.992 3.960 -0.011 0.000 0.153 214 G C -1.355 173.390 174.900 -0.258 0.000 1.295 214 G CA -0.376 44.635 45.100 -0.149 0.000 1.257 214 G HN 0.313 nan 8.290 nan 0.000 0.495 215 E N -1.228 118.978 120.200 0.009 0.000 2.356 215 E HA 0.580 4.923 4.350 -0.011 0.000 0.275 215 E C -1.383 175.324 176.600 0.178 0.000 0.904 215 E CA -0.823 55.621 56.400 0.072 0.000 0.757 215 E CB 3.176 32.953 29.700 0.127 0.000 1.232 215 E HN 0.429 nan 8.360 nan 0.000 0.442 216 V N 1.857 121.849 119.914 0.129 0.000 2.495 216 V HA 0.444 4.558 4.120 -0.011 0.000 0.298 216 V C -1.179 174.922 176.094 0.013 0.000 1.031 216 V CA -0.684 61.680 62.300 0.108 0.000 0.871 216 V CB 0.902 32.778 31.823 0.089 0.000 0.988 216 V HN 0.597 nan 8.190 nan 0.000 0.432 217 W N 2.863 124.122 121.300 -0.068 0.000 2.761 217 W HA 0.647 5.299 4.660 -0.012 0.000 0.340 217 W C 0.218 176.667 176.519 -0.118 0.000 1.072 217 W CA -0.724 56.562 57.345 -0.097 0.000 1.215 217 W CB 1.461 30.816 29.460 -0.174 0.000 1.420 217 W HN 0.356 nan 8.180 nan 0.000 0.519 218 R N 1.553 122.079 120.500 0.042 0.000 2.265 218 R HA 0.598 4.932 4.340 -0.011 0.000 0.314 218 R C 0.104 176.323 176.300 -0.135 0.000 1.053 218 R CA -0.072 55.855 56.100 -0.288 0.000 0.931 218 R CB 0.247 30.217 30.300 -0.550 0.000 1.024 218 R HN 0.726 nan 8.270 nan 0.000 0.457 219 G N 1.561 110.249 108.800 -0.186 0.000 2.533 219 G HA2 0.637 4.591 3.960 -0.011 0.000 0.304 219 G HA3 0.637 4.591 3.960 -0.011 0.000 0.304 219 G C -1.443 173.390 174.900 -0.112 0.000 1.263 219 G CA -0.617 44.420 45.100 -0.106 0.000 0.964 219 G HN 0.662 nan 8.290 nan 0.000 0.479 220 L N -0.927 120.256 121.223 -0.067 0.000 2.296 220 L HA 0.889 5.223 4.340 -0.011 0.000 0.286 220 L C -0.070 176.785 176.870 -0.026 0.000 1.023 220 L CA -0.683 54.127 54.840 -0.051 0.000 0.812 220 L CB 0.178 42.214 42.059 -0.039 0.000 1.223 220 L HN 1.509 nan 8.230 nan 0.000 0.421 221 W N 0.523 121.811 121.300 -0.021 0.000 2.587 221 W HA 0.650 5.304 4.660 -0.011 0.000 0.324 221 W C 0.628 177.142 176.519 -0.008 0.000 1.008 221 W CA -0.282 57.058 57.345 -0.007 0.000 1.265 221 W CB -0.510 28.950 29.460 -0.001 0.000 1.328 221 W HN 2.682 nan 8.180 nan 0.000 0.432 222 H N 1.222 120.289 119.070 -0.006 0.000 2.506 222 H HA 0.226 4.775 4.556 -0.011 0.000 0.323 222 H C 2.563 177.885 175.328 -0.009 0.000 1.076 222 H CA 1.880 57.924 56.048 -0.006 0.000 1.108 222 H CB -1.104 28.656 29.762 -0.004 0.000 1.569 222 H HN 3.212 nan 8.280 nan 0.000 0.399 223 G N -2.624 106.169 108.800 -0.012 0.000 2.417 223 G HA2 0.206 4.160 3.960 -0.011 0.000 0.233 223 G HA3 0.206 4.160 3.960 -0.011 0.000 0.233 223 G C 0.729 175.618 174.900 -0.019 0.000 1.103 223 G CA 1.707 46.798 45.100 -0.014 0.000 0.647 223 G HN 2.415 nan 8.290 nan 0.000 0.512 224 E N 0.662 120.850 120.200 -0.020 0.000 2.345 224 E HA 0.743 5.086 4.350 -0.011 0.000 0.259 224 E C 0.209 176.790 176.600 -0.032 0.000 1.117 224 E CA 0.339 56.725 56.400 -0.024 0.000 0.913 224 E CB 0.767 30.453 29.700 -0.023 0.000 1.057 224 E HN 0.901 nan 8.360 nan 0.000 0.432 225 S N -0.363 115.317 115.700 -0.032 0.000 2.480 225 S HA 0.581 5.044 4.470 -0.011 0.000 0.286 225 S C -0.058 174.530 174.600 -0.021 0.000 1.180 225 S CA -0.073 58.086 58.200 -0.068 0.000 1.075 225 S CB 0.705 63.867 63.200 -0.064 0.000 0.996 225 S HN 1.114 nan 8.310 nan 0.000 0.487 226 V N 0.148 120.024 119.914 -0.062 0.000 2.962 226 V HA 0.997 5.111 4.120 -0.011 0.000 0.313 226 V C -0.284 175.814 176.094 0.007 0.000 1.099 226 V CA -1.390 60.918 62.300 0.014 0.000 0.971 226 V CB 1.412 33.236 31.823 0.001 0.000 1.028 226 V HN 0.881 nan 8.190 nan 0.000 0.430 227 A N 2.412 125.301 122.820 0.116 0.000 2.290 227 A HA 0.794 5.108 4.320 -0.011 0.000 0.310 227 A C -0.421 177.192 177.584 0.048 0.000 1.202 227 A CA -0.560 51.567 52.037 0.150 0.000 0.837 227 A CB 1.053 20.184 19.000 0.218 0.000 1.139 227 A HN 1.424 nan 8.150 nan 0.000 0.509 228 V N 3.737 123.656 119.914 0.009 0.000 2.325 228 V HA 0.266 4.380 4.120 -0.011 0.000 0.280 228 V C 0.199 176.248 176.094 -0.074 0.000 1.016 228 V CA -0.580 61.656 62.300 -0.108 0.000 0.818 228 V CB 1.106 32.707 31.823 -0.371 0.000 1.019 228 V HN 0.901 nan 8.190 nan 0.000 0.434 229 K N 5.719 126.121 120.400 0.004 0.000 2.284 229 K HA 0.498 4.812 4.320 -0.011 0.000 0.287 229 K C -0.637 175.976 176.600 0.022 0.000 1.081 229 K CA -0.396 55.891 56.287 -0.000 0.000 0.910 229 K CB 0.477 32.949 32.500 -0.046 0.000 1.088 229 K HN 0.629 nan 8.250 nan 0.000 0.478 230 I N 5.846 126.402 120.570 -0.023 0.000 2.312 230 I HA 0.168 4.332 4.170 -0.011 0.000 0.291 230 I C -0.175 176.043 176.117 0.169 0.000 1.031 230 I CA -0.623 60.725 61.300 0.080 0.000 1.293 230 I CB 0.414 38.416 38.000 0.003 0.000 1.403 230 I HN 0.439 nan 8.210 nan 0.000 0.484 231 F N 4.009 124.074 119.950 0.192 0.000 2.389 231 F HA 0.213 4.734 4.527 -0.009 0.000 0.337 231 F C 1.254 177.130 175.800 0.126 0.000 1.112 231 F CA -0.206 57.912 58.000 0.196 0.000 1.192 231 F CB 1.164 40.294 39.000 0.218 0.000 1.185 231 F HN 0.482 nan 8.300 nan 0.000 0.552 232 S N 0.484 116.351 115.700 0.277 0.000 2.617 232 S HA 0.144 4.608 4.470 -0.011 0.000 0.269 232 S C 0.877 175.580 174.600 0.172 0.000 1.292 232 S CA -0.590 57.710 58.200 0.167 0.000 1.010 232 S CB 1.365 64.623 63.200 0.098 0.000 0.944 232 S HN 0.616 nan 8.310 nan 0.000 0.536 233 S N 1.394 117.157 115.700 0.105 0.000 2.399 233 S HA -0.090 4.374 4.470 -0.011 0.000 0.231 233 S C 2.419 177.071 174.600 0.088 0.000 1.022 233 S CA 1.327 59.574 58.200 0.077 0.000 0.983 233 S CB -0.847 62.380 63.200 0.046 0.000 0.803 233 S HN 0.920 nan 8.310 nan 0.000 0.480 234 R N 0.992 121.549 120.500 0.095 0.000 2.316 234 R HA 0.080 4.413 4.340 -0.011 0.000 0.202 234 R C 1.221 177.604 176.300 0.139 0.000 1.029 234 R CA 1.452 57.610 56.100 0.097 0.000 1.018 234 R CB -0.752 29.596 30.300 0.080 0.000 0.888 234 R HN 0.361 nan 8.270 nan 0.000 0.471 235 D N -1.072 119.448 120.400 0.199 0.000 2.599 235 D HA 0.117 4.750 4.640 -0.011 0.000 0.249 235 D C 0.792 177.279 176.300 0.312 0.000 1.313 235 D CA -0.195 53.975 54.000 0.285 0.000 0.815 235 D CB 0.160 41.193 40.800 0.390 0.000 1.077 235 D HN 0.567 nan 8.370 nan 0.000 0.492 236 E N -0.212 120.109 120.200 0.201 0.000 2.130 236 E HA -0.269 4.074 4.350 -0.011 0.000 0.196 236 E C 1.456 178.183 176.600 0.211 0.000 0.998 236 E CA 0.902 57.391 56.400 0.148 0.000 0.806 236 E CB 0.189 29.929 29.700 0.067 0.000 0.738 236 E HN 0.233 nan 8.360 nan 0.000 0.459 237 Q N 0.229 120.139 119.800 0.184 0.000 2.230 237 Q HA -0.066 4.268 4.340 -0.011 0.000 0.202 237 Q C 1.906 178.034 176.000 0.213 0.000 0.963 237 Q CA 1.184 57.105 55.803 0.196 0.000 0.866 237 Q CB 0.128 28.944 28.738 0.130 0.000 0.931 237 Q HN 0.013 nan 8.270 nan 0.000 0.452 238 S N -0.596 115.229 115.700 0.208 0.000 2.368 238 S HA -0.126 4.337 4.470 -0.011 0.000 0.224 238 S C 1.093 175.729 174.600 0.060 0.000 1.029 238 S CA 0.931 59.255 58.200 0.206 0.000 0.988 238 S CB -0.491 62.941 63.200 0.388 0.000 0.838 238 S HN 0.694 nan 8.310 nan 0.000 0.462 239 W N 1.483 122.493 121.300 -0.483 0.000 2.358 239 W HA -0.165 4.487 4.660 -0.014 0.000 0.303 239 W C 1.762 178.152 176.519 -0.216 0.000 1.208 239 W CA 1.103 57.953 57.345 -0.825 0.000 1.274 239 W CB -0.487 28.288 29.460 -1.141 0.000 1.138 239 W HN 0.264 nan 8.180 nan 0.000 0.515 240 F N 1.693 121.581 119.950 -0.103 0.000 2.075 240 F HA -0.141 4.392 4.527 0.010 0.000 0.297 240 F C 2.647 178.264 175.800 -0.305 0.000 1.113 240 F CA 2.465 60.307 58.000 -0.263 0.000 1.218 240 F CB -0.944 38.080 39.000 0.041 0.000 0.984 240 F HN -0.194 nan 8.300 nan 0.000 0.472 241 R N 0.827 121.244 120.500 -0.138 0.000 2.081 241 R HA -0.185 4.148 4.340 -0.011 0.000 0.235 241 R C 2.241 178.352 176.300 -0.316 0.000 1.131 241 R CA 2.110 58.077 56.100 -0.221 0.000 0.960 241 R CB -0.825 29.438 30.300 -0.061 0.000 0.856 241 R HN 0.491 nan 8.270 nan 0.000 0.436 242 E N -1.441 118.603 120.200 -0.259 0.000 2.106 242 E HA -0.117 4.227 4.350 -0.011 0.000 0.192 242 E C 1.388 177.810 176.600 -0.296 0.000 0.984 242 E CA 1.569 57.837 56.400 -0.220 0.000 0.806 242 E CB 0.049 29.759 29.700 0.017 0.000 0.750 242 E HN 0.346 nan 8.360 nan 0.000 0.458 243 T N 0.183 114.431 114.554 -0.510 0.000 2.777 243 T HA -0.171 4.172 4.350 -0.011 0.000 0.266 243 T C 1.955 176.332 174.700 -0.538 0.000 1.040 243 T CA 1.669 63.417 62.100 -0.586 0.000 1.141 243 T CB -0.368 67.902 68.868 -0.997 0.000 0.868 243 T HN 0.458 nan 8.240 nan 0.000 0.444 244 E N 1.354 121.179 120.200 -0.625 0.000 2.023 244 E HA -0.111 4.232 4.350 -0.011 0.000 0.196 244 E C 2.043 178.409 176.600 -0.390 0.000 1.003 244 E CA 1.520 57.603 56.400 -0.529 0.000 0.809 244 E CB -1.011 28.324 29.700 -0.608 0.000 0.755 244 E HN 0.631 nan 8.360 nan 0.000 0.449 245 I N -0.851 119.483 120.570 -0.393 0.000 2.163 245 I HA -0.230 3.934 4.170 -0.011 0.000 0.243 245 I C 2.667 178.558 176.117 -0.378 0.000 1.085 245 I CA 1.559 62.638 61.300 -0.369 0.000 1.347 245 I CB -0.257 37.492 38.000 -0.419 0.000 1.044 245 I HN 0.305 nan 8.210 nan 0.000 0.408 246 Y N 0.856 120.869 120.300 -0.479 0.000 2.293 246 Y HA -0.168 4.374 4.550 -0.012 0.000 0.291 246 Y C 2.201 177.730 175.900 -0.619 0.000 1.137 246 Y CA 1.418 59.108 58.100 -0.684 0.000 1.202 246 Y CB -0.716 36.916 38.460 -1.380 0.000 0.990 246 Y HN 0.256 nan 8.280 nan 0.000 0.537 247 N N -1.940 116.548 118.700 -0.352 0.000 2.446 247 N HA -0.066 4.668 4.740 -0.011 0.000 0.179 247 N C 1.306 176.740 175.510 -0.127 0.000 1.054 247 N CA 1.190 54.126 53.050 -0.190 0.000 0.905 247 N CB 0.152 38.543 38.487 -0.161 0.000 0.973 247 N HN 0.113 nan 8.380 nan 0.000 0.448 248 T N -0.568 113.891 114.554 -0.158 0.000 2.999 248 T HA 0.199 4.543 4.350 -0.011 0.000 0.247 248 T C 0.250 174.889 174.700 -0.102 0.000 1.012 248 T CA 0.148 62.172 62.100 -0.126 0.000 1.048 248 T CB 0.810 69.583 68.868 -0.159 0.000 1.020 248 T HN -0.187 nan 8.240 nan 0.000 0.478 249 V N 3.106 122.952 119.914 -0.113 0.000 2.459 249 V HA 0.451 4.565 4.120 -0.011 0.000 0.295 249 V C -0.550 175.523 176.094 -0.035 0.000 1.029 249 V CA -1.119 61.128 62.300 -0.088 0.000 0.874 249 V CB 1.714 33.461 31.823 -0.126 0.000 0.985 249 V HN 0.215 nan 8.190 nan 0.000 0.438 250 L N 6.023 127.242 121.223 -0.008 0.000 2.536 250 L HA 0.253 4.587 4.340 -0.011 0.000 0.282 250 L C 0.357 177.277 176.870 0.083 0.000 1.147 250 L CA 0.678 55.542 54.840 0.041 0.000 0.936 250 L CB 0.007 42.090 42.059 0.040 0.000 1.279 250 L HN 0.606 nan 8.230 nan 0.000 0.461 251 L N 3.477 124.776 121.223 0.127 0.000 2.781 251 L HA 0.334 4.668 4.340 -0.011 0.000 0.245 251 L C 1.056 178.104 176.870 0.297 0.000 1.118 251 L CA 0.180 55.145 54.840 0.209 0.000 0.918 251 L CB -0.405 41.726 42.059 0.120 0.000 1.246 251 L HN 0.633 nan 8.230 nan 0.000 0.526 252 R N 0.997 121.632 120.500 0.224 0.000 2.523 252 R HA -0.036 4.297 4.340 -0.011 0.000 0.281 252 R C -0.743 175.666 176.300 0.182 0.000 0.969 252 R CA 0.742 56.959 56.100 0.196 0.000 1.093 252 R CB -0.101 30.288 30.300 0.148 0.000 0.917 252 R HN 0.322 nan 8.270 nan 0.000 0.408 253 H N 2.679 121.751 119.070 0.004 0.000 3.121 253 H HA 0.014 4.563 4.556 -0.011 0.000 0.337 253 H C -0.389 174.922 175.328 -0.029 0.000 1.198 253 H CA -0.666 55.302 56.048 -0.134 0.000 1.274 253 H CB 1.503 30.985 29.762 -0.466 0.000 1.954 253 H HN 0.671 nan 8.280 nan 0.000 0.531 254 D N 2.407 122.471 120.400 -0.560 0.000 2.190 254 D HA -0.144 4.489 4.640 -0.011 0.000 0.200 254 D C 0.429 176.600 176.300 -0.214 0.000 0.992 254 D CA 1.471 55.271 54.000 -0.333 0.000 0.854 254 D CB 0.084 40.676 40.800 -0.347 0.000 0.936 254 D HN 0.519 nan 8.370 nan 0.000 0.462 255 N N -0.590 117.967 118.700 -0.239 0.000 2.321 255 N HA 0.283 5.017 4.740 -0.011 0.000 0.242 255 N C -0.455 175.203 175.510 0.247 0.000 1.141 255 N CA -0.039 53.064 53.050 0.088 0.000 0.864 255 N CB 0.969 39.568 38.487 0.187 0.000 1.100 255 N HN 0.091 nan 8.380 nan 0.000 0.510 256 I N 0.771 121.480 120.570 0.232 0.000 2.619 256 I HA 0.197 4.361 4.170 -0.011 0.000 0.292 256 I C -0.869 175.400 176.117 0.253 0.000 1.100 256 I CA -1.206 60.255 61.300 0.268 0.000 1.043 256 I CB 2.295 40.485 38.000 0.317 0.000 1.239 256 I HN -0.061 nan 8.210 nan 0.000 0.420 257 L N 5.529 126.917 121.223 0.274 0.000 2.559 257 L HA 0.279 4.612 4.340 -0.011 0.000 0.274 257 L C 0.718 177.705 176.870 0.194 0.000 1.205 257 L CA 0.557 55.558 54.840 0.268 0.000 0.907 257 L CB 0.355 42.574 42.059 0.267 0.000 1.153 257 L HN 0.683 nan 8.230 nan 0.000 0.490 258 G N 4.962 113.787 108.800 0.040 0.000 2.378 258 G HA2 0.180 4.133 3.960 -0.011 0.000 0.255 258 G HA3 0.180 4.133 3.960 -0.011 0.000 0.255 258 G C -0.780 173.856 174.900 -0.441 0.000 1.270 258 G CA -0.453 44.458 45.100 -0.315 0.000 0.876 258 G HN 0.659 nan 8.290 nan 0.000 0.521 259 F N 2.945 122.579 119.950 -0.526 0.000 2.394 259 F HA 0.555 5.075 4.527 -0.012 0.000 0.340 259 F C 0.811 176.392 175.800 -0.366 0.000 1.105 259 F CA -0.880 56.745 58.000 -0.624 0.000 1.124 259 F CB 1.077 39.535 39.000 -0.903 0.000 1.145 259 F HN 0.311 nan 8.300 nan 0.000 0.505 260 I N 3.517 123.492 120.570 -0.992 0.000 3.366 260 I HA 0.420 4.584 4.170 -0.011 0.000 0.267 260 I C 0.356 175.898 176.117 -0.957 0.000 1.149 260 I CA 0.074 60.950 61.300 -0.706 0.000 1.436 260 I CB 0.344 38.136 38.000 -0.346 0.000 1.379 260 I HN 0.644 nan 8.210 nan 0.000 0.460 261 A N -0.199 121.945 122.820 -1.126 0.000 2.601 261 A HA 0.711 5.025 4.320 -0.011 0.000 0.291 261 A C -1.162 176.282 177.584 -0.233 0.000 1.075 261 A CA -0.330 51.335 52.037 -0.620 0.000 0.671 261 A CB 1.795 20.678 19.000 -0.195 0.000 1.277 261 A HN -0.038 nan 8.150 nan 0.000 0.417 262 S N -0.867 114.931 115.700 0.163 0.000 2.571 262 S HA 0.760 5.224 4.470 -0.011 0.000 0.284 262 S C -0.685 174.145 174.600 0.383 0.000 1.128 262 S CA 0.798 59.230 58.200 0.386 0.000 0.970 262 S CB 1.196 64.612 63.200 0.361 0.000 1.039 262 S HN 1.902 nan 8.310 nan 0.000 0.485 263 D N 0.692 121.387 120.400 0.492 0.000 2.664 263 D HA 0.865 5.499 4.640 -0.011 0.000 0.292 263 D C -0.142 176.267 176.300 0.183 0.000 1.214 263 D CA 0.029 54.198 54.000 0.282 0.000 0.932 263 D CB 1.234 42.087 40.800 0.088 0.000 1.420 263 D HN 1.148 nan 8.370 nan 0.000 0.471 273 L N 1.789 122.952 121.223 -0.100 0.000 2.438 273 L HA 0.883 5.216 4.340 -0.011 0.000 0.270 273 L C -1.188 175.855 176.870 0.289 0.000 0.972 273 L CA -0.831 53.773 54.840 -0.394 0.000 0.831 273 L CB 1.728 43.076 42.059 -1.185 0.000 1.273 273 L HN 0.786 nan 8.230 nan 0.000 0.405 274 W N 3.393 124.753 121.300 0.101 0.000 2.606 274 W HA 0.773 5.425 4.660 -0.013 0.000 0.332 274 W C -0.158 176.719 176.519 0.596 0.000 1.052 274 W CA -0.806 56.746 57.345 0.344 0.000 1.223 274 W CB 1.737 31.312 29.460 0.193 0.000 1.383 274 W HN 0.235 nan 8.180 nan 0.000 0.524 275 L N 4.486 126.156 121.223 0.745 0.000 2.372 275 L HA 0.771 5.105 4.340 -0.011 0.000 0.274 275 L C -0.865 176.182 176.870 0.295 0.000 0.988 275 L CA -1.031 54.152 54.840 0.572 0.000 0.833 275 L CB 0.744 43.228 42.059 0.708 0.000 1.236 275 L HN 0.445 nan 8.230 nan 0.000 0.410 276 I N 3.072 123.727 120.570 0.141 0.000 2.377 276 I HA 0.786 4.950 4.170 -0.011 0.000 0.293 276 I C 0.762 176.799 176.117 -0.132 0.000 0.987 276 I CA -0.386 60.920 61.300 0.010 0.000 1.185 276 I CB 2.115 40.120 38.000 0.009 0.000 1.341 276 I HN 0.862 nan 8.210 nan 0.000 0.455 277 T N 0.327 114.837 114.554 -0.074 0.000 2.804 277 T HA 0.455 4.799 4.350 -0.011 0.000 0.290 277 T C -0.283 174.395 174.700 -0.036 0.000 1.099 277 T CA -0.918 61.103 62.100 -0.131 0.000 1.011 277 T CB 0.758 69.594 68.868 -0.053 0.000 1.291 277 T HN 0.493 nan 8.240 nan 0.000 0.523 278 H N -0.558 118.465 119.070 -0.078 0.000 2.929 278 H HA 0.259 4.809 4.556 -0.010 0.000 0.358 278 H C -1.060 174.144 175.328 -0.207 0.000 1.111 278 H CA -0.142 55.818 56.048 -0.147 0.000 1.409 278 H CB 0.304 29.949 29.762 -0.195 0.000 1.373 278 H HN 0.537 nan 8.280 nan 0.000 0.610 279 Y N 1.554 121.708 120.300 -0.243 0.000 2.360 279 Y HA 0.230 4.773 4.550 -0.011 0.000 0.337 279 Y C -0.859 174.776 175.900 -0.442 0.000 1.039 279 Y CA -0.904 57.044 58.100 -0.252 0.000 1.109 279 Y CB 0.783 39.174 38.460 -0.115 0.000 1.201 279 Y HN 0.628 nan 8.280 nan 0.000 0.458 280 H N 4.402 123.084 119.070 -0.647 0.000 2.646 280 H HA 0.250 4.800 4.556 -0.011 0.000 0.328 280 H C 0.521 175.394 175.328 -0.758 0.000 0.998 280 H CA -0.577 55.156 56.048 -0.525 0.000 1.225 280 H CB 1.613 31.216 29.762 -0.265 0.000 1.457 280 H HN 0.796 nan 8.280 nan 0.000 0.505 281 E N 1.552 121.480 120.200 -0.454 0.000 2.085 281 E HA -0.212 4.132 4.350 -0.011 0.000 0.194 281 E C 0.777 177.315 176.600 -0.103 0.000 0.994 281 E CA 1.132 57.367 56.400 -0.274 0.000 0.801 281 E CB 0.061 29.689 29.700 -0.121 0.000 0.743 281 E HN 0.736 nan 8.360 nan 0.000 0.453 282 H N -0.262 118.772 119.070 -0.059 0.000 2.518 282 H HA -0.004 4.545 4.556 -0.011 0.000 0.289 282 H C 1.263 176.596 175.328 0.007 0.000 1.051 282 H CA -0.042 56.017 56.048 0.018 0.000 1.280 282 H CB 0.123 29.879 29.762 -0.009 0.000 1.380 282 H HN 0.266 nan 8.280 nan 0.000 0.566 283 G N 0.259 109.079 108.800 0.035 0.000 2.553 283 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.242 283 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.242 283 G C 0.149 175.062 174.900 0.022 0.000 1.277 283 G CA -0.114 44.992 45.100 0.010 0.000 0.910 283 G HN 0.536 nan 8.290 nan 0.000 0.576 284 S N -0.683 115.038 115.700 0.035 0.000 2.624 284 S HA 0.488 4.951 4.470 -0.011 0.000 0.263 284 S C 1.509 176.139 174.600 0.050 0.000 1.287 284 S CA 0.309 58.525 58.200 0.025 0.000 0.990 284 S CB 1.480 64.700 63.200 0.033 0.000 0.950 284 S HN 1.755 nan 8.310 nan 0.000 0.561 285 L N 0.526 121.761 121.223 0.020 0.000 2.083 285 L HA -0.016 4.317 4.340 -0.011 0.000 0.209 285 L C 2.122 179.024 176.870 0.053 0.000 1.083 285 L CA 1.734 56.597 54.840 0.039 0.000 0.752 285 L CB -1.362 40.692 42.059 -0.008 0.000 0.899 285 L HN 0.861 nan 8.230 nan 0.000 0.433 286 Y N 0.506 120.756 120.300 -0.084 0.000 2.081 286 Y HA -0.322 4.222 4.550 -0.009 0.000 0.280 286 Y C 2.345 178.091 175.900 -0.258 0.000 1.163 286 Y CA 2.311 60.297 58.100 -0.190 0.000 1.135 286 Y CB -0.321 38.065 38.460 -0.124 0.000 0.970 286 Y HN 0.325 nan 8.280 nan 0.000 0.498 287 D N -0.461 119.957 120.400 0.030 0.000 2.097 287 D HA -0.226 4.407 4.640 -0.011 0.000 0.195 287 D C 2.063 178.307 176.300 -0.093 0.000 0.989 287 D CA 1.650 55.631 54.000 -0.032 0.000 0.827 287 D CB -0.778 40.068 40.800 0.077 0.000 0.966 287 D HN 0.402 nan 8.370 nan 0.000 0.456 288 F N 1.842 121.688 119.950 -0.173 0.000 2.102 288 F HA -0.163 4.358 4.527 -0.011 0.000 0.298 288 F C 2.558 178.220 175.800 -0.230 0.000 1.105 288 F CA 1.449 59.334 58.000 -0.192 0.000 1.239 288 F CB -0.639 38.261 39.000 -0.167 0.000 0.991 288 F HN -0.067 nan 8.300 nan 0.000 0.474 289 L N -0.610 120.501 121.223 -0.187 0.000 2.275 289 L HA -0.142 4.192 4.340 -0.011 0.000 0.215 289 L C 2.148 178.775 176.870 -0.405 0.000 1.119 289 L CA 2.152 56.827 54.840 -0.275 0.000 0.790 289 L CB -1.828 40.147 42.059 -0.140 0.000 0.919 289 L HN 0.427 nan 8.230 nan 0.000 0.443 290 Q N -0.075 119.390 119.800 -0.559 0.000 2.020 290 Q HA -0.124 4.210 4.340 -0.011 0.000 0.202 290 Q C 2.609 178.429 176.000 -0.301 0.000 0.982 290 Q CA 3.308 58.814 55.803 -0.495 0.000 0.838 290 Q CB -0.205 28.237 28.738 -0.493 0.000 0.899 290 Q HN 0.690 nan 8.270 nan 0.000 0.423 291 R N -0.630 119.684 120.500 -0.311 0.000 2.156 291 R HA 0.352 4.686 4.340 -0.011 0.000 0.207 291 R C 1.250 177.359 176.300 -0.318 0.000 1.040 291 R CA 1.345 57.288 56.100 -0.263 0.000 1.013 291 R CB -1.264 28.899 30.300 -0.227 0.000 0.931 291 R HN 0.459 nan 8.270 nan 0.000 0.465 292 Q N 0.654 120.160 119.800 -0.490 0.000 2.235 292 Q HA 0.603 4.936 4.340 -0.011 0.000 0.256 292 Q C 0.250 176.009 176.000 -0.401 0.000 0.951 292 Q CA -0.201 55.273 55.803 -0.549 0.000 0.890 292 Q CB 0.915 29.011 28.738 -1.071 0.000 1.279 292 Q HN 0.804 nan 8.270 nan 0.000 0.444 293 T N -0.882 113.507 114.554 -0.275 0.000 2.929 293 T HA 0.778 5.121 4.350 -0.011 0.000 0.284 293 T C -0.123 174.488 174.700 -0.148 0.000 1.014 293 T CA -0.657 61.332 62.100 -0.186 0.000 1.051 293 T CB 0.471 69.258 68.868 -0.134 0.000 1.028 293 T HN 0.600 nan 8.240 nan 0.000 0.485 294 L N 1.364 122.529 121.223 -0.097 0.000 2.325 294 L HA 0.670 5.004 4.340 -0.011 0.000 0.281 294 L C 0.860 177.716 176.870 -0.023 0.000 1.004 294 L CA -1.179 53.639 54.840 -0.037 0.000 0.823 294 L CB 0.969 43.020 42.059 -0.013 0.000 1.236 294 L HN 1.015 nan 8.230 nan 0.000 0.415 295 E N 3.911 124.115 120.200 0.006 0.000 2.415 295 E HA 0.123 4.467 4.350 -0.011 0.000 0.262 295 E C -2.092 174.531 176.600 0.038 0.000 1.038 295 E CA -1.357 55.056 56.400 0.021 0.000 0.921 295 E CB -0.233 29.491 29.700 0.039 0.000 0.950 295 E HN 0.515 nan 8.360 nan 0.000 0.438 296 P HA -0.267 nan 4.420 nan 0.000 0.216 296 P C 1.451 178.777 177.300 0.044 0.000 1.154 296 P CA 1.683 64.796 63.100 0.022 0.000 0.865 296 P CB 0.042 31.753 31.700 0.018 0.000 0.789 297 H N -0.204 118.862 119.070 -0.007 0.000 2.319 297 H HA -0.157 4.393 4.556 -0.011 0.000 0.297 297 H C 1.814 177.145 175.328 0.005 0.000 1.097 297 H CA 1.565 57.612 56.048 -0.000 0.000 1.285 297 H CB -0.748 29.014 29.762 0.000 0.000 1.368 297 H HN -0.016 nan 8.280 nan 0.000 0.495 298 L N 1.149 122.462 121.223 0.151 0.000 2.056 298 L HA 0.019 4.353 4.340 -0.011 0.000 0.207 298 L C 2.812 179.684 176.870 0.004 0.000 1.078 298 L CA 1.959 56.859 54.840 0.101 0.000 0.749 298 L CB -1.176 40.977 42.059 0.157 0.000 0.901 298 L HN 0.319 nan 8.230 nan 0.000 0.433 299 A N -0.517 122.304 122.820 0.002 0.000 1.917 299 A HA -0.179 4.135 4.320 -0.011 0.000 0.219 299 A C 2.519 180.076 177.584 -0.044 0.000 1.182 299 A CA 2.976 55.001 52.037 -0.019 0.000 0.633 299 A CB -1.562 17.420 19.000 -0.030 0.000 0.819 299 A HN 0.557 nan 8.150 nan 0.000 0.448 300 L N -0.437 120.741 121.223 -0.075 0.000 2.093 300 L HA 0.034 4.368 4.340 -0.011 0.000 0.208 300 L C 2.656 179.465 176.870 -0.103 0.000 1.085 300 L CA 2.611 57.401 54.840 -0.084 0.000 0.755 300 L CB -1.561 40.434 42.059 -0.106 0.000 0.904 300 L HN 0.634 nan 8.230 nan 0.000 0.435 301 R N -0.326 120.072 120.500 -0.170 0.000 2.073 301 R HA -0.082 4.252 4.340 -0.011 0.000 0.234 301 R C 2.426 178.684 176.300 -0.069 0.000 1.134 301 R CA 1.942 57.953 56.100 -0.148 0.000 0.952 301 R CB -0.565 29.627 30.300 -0.180 0.000 0.850 301 R HN 0.554 nan 8.270 nan 0.000 0.433 302 L N -0.043 121.147 121.223 -0.056 0.000 2.046 302 L HA 0.069 4.402 4.340 -0.011 0.000 0.208 302 L C 2.688 179.558 176.870 0.000 0.000 1.077 302 L CA 2.344 57.160 54.840 -0.041 0.000 0.747 302 L CB -1.975 40.060 42.059 -0.039 0.000 0.896 302 L HN 0.520 nan 8.230 nan 0.000 0.432 303 A N -1.279 121.544 122.820 0.005 0.000 1.898 303 A HA -0.050 4.264 4.320 -0.011 0.000 0.216 303 A C 2.620 180.285 177.584 0.136 0.000 1.181 303 A CA 1.818 53.890 52.037 0.057 0.000 0.620 303 A CB -0.887 18.135 19.000 0.037 0.000 0.819 303 A HN 0.787 nan 8.150 nan 0.000 0.442 304 V N 0.812 120.767 119.914 0.068 0.000 2.358 304 V HA -0.188 3.926 4.120 -0.011 0.000 0.246 304 V C 2.848 178.989 176.094 0.079 0.000 1.047 304 V CA 2.864 65.204 62.300 0.066 0.000 1.035 304 V CB -0.456 31.376 31.823 0.015 0.000 0.658 304 V HN 0.791 nan 8.190 nan 0.000 0.452 305 S N 0.667 116.403 115.700 0.060 0.000 2.368 305 S HA -0.054 4.410 4.470 -0.011 0.000 0.224 305 S C 2.161 176.834 174.600 0.123 0.000 1.029 305 S CA 1.243 59.481 58.200 0.062 0.000 0.988 305 S CB -0.711 62.495 63.200 0.010 0.000 0.838 305 S HN 0.781 nan 8.310 nan 0.000 0.462 306 A N 2.409 125.328 122.820 0.166 0.000 1.908 306 A HA 0.214 4.528 4.320 -0.011 0.000 0.218 306 A C 2.554 180.350 177.584 0.353 0.000 1.181 306 A CA 1.923 54.136 52.037 0.294 0.000 0.627 306 A CB -1.541 17.656 19.000 0.328 0.000 0.818 306 A HN 0.878 nan 8.150 nan 0.000 0.445 307 A N -0.938 122.071 122.820 0.315 0.000 1.933 307 A HA -0.166 4.147 4.320 -0.011 0.000 0.218 307 A C 2.292 179.864 177.584 -0.019 0.000 1.175 307 A CA 1.719 53.776 52.037 0.034 0.000 0.628 307 A CB -1.260 17.745 19.000 0.008 0.000 0.814 307 A HN 0.644 nan 8.150 nan 0.000 0.444 308 C N -1.042 118.302 119.300 0.074 0.000 2.432 308 C HA 0.038 4.492 4.460 -0.011 0.000 0.277 308 C C 3.004 178.070 174.990 0.126 0.000 1.249 308 C CA 0.367 59.448 59.018 0.104 0.000 1.725 308 C CB -1.692 26.152 27.740 0.173 0.000 2.028 308 C HN 0.686 nan 8.230 nan 0.000 0.477 309 G N 0.536 109.449 108.800 0.189 0.000 2.491 309 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.218 309 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.218 309 G C 1.514 176.477 174.900 0.105 0.000 1.180 309 G CA 1.168 46.392 45.100 0.207 0.000 0.774 309 G HN 0.437 nan 8.290 nan 0.000 0.562 310 L N 1.270 122.493 121.223 -0.000 0.000 2.093 310 L HA 0.192 4.526 4.340 -0.011 0.000 0.208 310 L C 3.139 179.809 176.870 -0.333 0.000 1.085 310 L CA 1.970 56.670 54.840 -0.232 0.000 0.755 310 L CB -0.686 41.068 42.059 -0.508 0.000 0.904 310 L HN 0.262 nan 8.230 nan 0.000 0.435 311 A N -1.599 121.082 122.820 -0.233 0.000 1.902 311 A HA -0.295 4.018 4.320 -0.011 0.000 0.217 311 A C 2.404 179.954 177.584 -0.057 0.000 1.181 311 A CA 1.813 53.758 52.037 -0.153 0.000 0.623 311 A CB -1.063 17.877 19.000 -0.100 0.000 0.818 311 A HN 0.695 nan 8.150 nan 0.000 0.443 312 H N -0.183 118.790 119.070 -0.162 0.000 2.353 312 H HA -0.044 4.506 4.556 -0.011 0.000 0.300 312 H C 1.956 177.234 175.328 -0.083 0.000 1.090 312 H CA 1.681 57.608 56.048 -0.202 0.000 1.327 312 H CB -0.111 29.353 29.762 -0.496 0.000 1.383 312 H HN 0.423 nan 8.280 nan 0.000 0.508 313 L N -0.197 120.997 121.223 -0.047 0.000 2.017 313 L HA -0.225 4.108 4.340 -0.011 0.000 0.208 313 L C 2.683 179.614 176.870 0.101 0.000 1.073 313 L CA 1.505 56.354 54.840 0.016 0.000 0.745 313 L CB -0.667 41.487 42.059 0.159 0.000 0.894 313 L HN 0.455 nan 8.230 nan 0.000 0.432 314 H N -1.712 117.330 119.070 -0.047 0.000 2.389 314 H HA -0.027 4.523 4.556 -0.011 0.000 0.299 314 H C 0.753 176.077 175.328 -0.007 0.000 1.081 314 H CA 0.202 56.246 56.048 -0.007 0.000 1.345 314 H CB 0.342 30.069 29.762 -0.058 0.000 1.393 314 H HN 0.039 nan 8.280 nan 0.000 0.520 315 V N 2.473 122.421 119.914 0.056 0.000 2.488 315 V HA -0.004 4.110 4.120 -0.011 0.000 0.277 315 V C 0.119 176.176 176.094 -0.062 0.000 1.046 315 V CA -0.232 62.066 62.300 -0.003 0.000 0.986 315 V CB 1.175 32.987 31.823 -0.018 0.000 0.989 315 V HN 0.288 nan 8.190 nan 0.000 0.475 316 E N 5.777 125.945 120.200 -0.053 0.000 2.338 316 E HA 0.272 4.615 4.350 -0.011 0.000 0.272 316 E C -0.365 176.195 176.600 -0.067 0.000 1.029 316 E CA -0.323 56.028 56.400 -0.082 0.000 0.872 316 E CB 0.901 30.550 29.700 -0.086 0.000 1.015 316 E HN 0.681 nan 8.360 nan 0.000 0.417 321 Q N 1.447 121.249 119.800 0.004 0.000 2.344 321 Q HA 0.599 4.932 4.340 -0.011 0.000 0.212 321 Q C 0.680 176.688 176.000 0.014 0.000 0.943 321 Q CA 0.573 56.385 55.803 0.014 0.000 0.955 321 Q CB -0.772 27.981 28.738 0.024 0.000 1.000 321 Q HN 0.732 nan 8.270 nan 0.000 0.488 322 G N -0.826 107.972 108.800 -0.003 0.000 2.388 322 G HA2 0.609 4.562 3.960 -0.011 0.000 0.330 322 G HA3 0.609 4.562 3.960 -0.011 0.000 0.330 322 G C -0.255 174.622 174.900 -0.038 0.000 1.142 322 G CA 0.184 45.274 45.100 -0.016 0.000 0.908 322 G HN 0.683 nan 8.290 nan 0.000 0.473 323 K N 2.238 122.602 120.400 -0.059 0.000 2.095 323 K HA 0.843 5.157 4.320 -0.011 0.000 0.252 323 K C -2.337 174.196 176.600 -0.111 0.000 0.977 323 K CA -1.654 54.579 56.287 -0.089 0.000 0.900 323 K CB 0.744 33.176 32.500 -0.114 0.000 1.060 323 K HN 0.580 nan 8.250 nan 0.000 0.449 324 P HA 0.342 nan 4.420 nan 0.000 0.274 324 P C -0.471 176.727 177.300 -0.169 0.000 1.256 324 P CA -0.256 62.748 63.100 -0.159 0.000 0.795 324 P CB 0.645 32.239 31.700 -0.178 0.000 1.038 325 A N 1.354 124.043 122.820 -0.218 0.000 2.450 325 A HA 0.428 4.742 4.320 -0.011 0.000 0.255 325 A C 0.212 177.757 177.584 -0.065 0.000 1.096 325 A CA -0.108 51.844 52.037 -0.142 0.000 0.778 325 A CB -0.845 18.044 19.000 -0.184 0.000 1.031 325 A HN 0.432 nan 8.150 nan 0.000 0.494 326 I N 1.637 122.291 120.570 0.139 0.000 2.498 326 I HA 0.549 4.713 4.170 -0.011 0.000 0.290 326 I C 0.340 176.605 176.117 0.247 0.000 1.032 326 I CA -0.317 61.085 61.300 0.170 0.000 1.073 326 I CB 2.147 40.166 38.000 0.032 0.000 1.251 326 I HN 0.680 nan 8.210 nan 0.000 0.426 327 A N 4.231 127.166 122.820 0.191 0.000 2.317 327 A HA 0.405 4.718 4.320 -0.011 0.000 0.327 327 A C 0.452 178.106 177.584 0.116 0.000 1.178 327 A CA -0.426 51.633 52.037 0.035 0.000 0.817 327 A CB 0.682 19.527 19.000 -0.258 0.000 1.189 327 A HN 0.896 nan 8.150 nan 0.000 0.489 328 H N 2.128 121.283 119.070 0.142 0.000 2.284 328 H HA -0.032 4.518 4.556 -0.010 0.000 0.304 328 H C 1.937 177.337 175.328 0.120 0.000 1.069 328 H CA 3.025 59.167 56.048 0.158 0.000 1.327 328 H CB 0.296 30.226 29.762 0.279 0.000 1.387 328 H HN 1.292 nan 8.280 nan 0.000 0.498 329 R N 0.229 120.934 120.500 0.341 0.000 3.840 329 R HA -0.183 4.150 4.340 -0.011 0.000 0.464 329 R C 0.478 176.967 176.300 0.315 0.000 0.986 329 R CA 1.785 58.035 56.100 0.249 0.000 1.305 329 R CB -2.948 27.402 30.300 0.083 0.000 1.950 329 R HN 0.528 nan 8.270 nan 0.000 0.526 330 D N -1.791 118.931 120.400 0.538 0.000 3.078 330 D HA 0.351 4.985 4.640 -0.011 0.000 0.363 330 D C -0.828 175.663 176.300 0.320 0.000 1.391 330 D CA -0.500 53.745 54.000 0.408 0.000 0.754 330 D CB -0.389 40.596 40.800 0.308 0.000 1.238 330 D HN 0.444 nan 8.370 nan 0.000 0.500 331 F N 2.617 122.609 119.950 0.069 0.000 2.472 331 F HA 0.329 4.850 4.527 -0.011 0.000 0.364 331 F C 0.400 176.202 175.800 0.004 0.000 1.090 331 F CA 0.253 58.150 58.000 -0.173 0.000 1.188 331 F CB 0.204 39.152 39.000 -0.085 0.000 1.105 331 F HN -0.004 nan 8.300 nan 0.000 0.536 332 K N 1.702 121.799 120.400 -0.505 0.000 2.578 332 K HA 0.341 4.654 4.320 -0.011 0.000 0.287 332 K C 0.040 176.411 176.600 -0.381 0.000 1.010 332 K CA -0.255 55.881 56.287 -0.251 0.000 0.889 332 K CB 1.127 33.602 32.500 -0.040 0.000 1.514 332 K HN 0.360 nan 8.250 nan 0.000 0.424 333 S N 0.146 115.764 115.700 -0.136 0.000 2.423 333 S HA -0.100 4.364 4.470 -0.011 0.000 0.231 333 S C 1.570 176.140 174.600 -0.049 0.000 1.014 333 S CA 0.563 58.720 58.200 -0.071 0.000 0.965 333 S CB -0.421 62.852 63.200 0.122 0.000 0.785 333 S HN 0.599 nan 8.310 nan 0.000 0.495 334 R N 1.352 121.815 120.500 -0.061 0.000 2.235 334 R HA 0.179 4.513 4.340 -0.011 0.000 0.213 334 R C 0.570 176.799 176.300 -0.117 0.000 1.059 334 R CA 0.791 56.836 56.100 -0.092 0.000 0.997 334 R CB -0.220 29.977 30.300 -0.172 0.000 0.884 334 R HN 0.369 nan 8.270 nan 0.000 0.462 335 N N 0.038 118.639 118.700 -0.165 0.000 2.279 335 N HA 0.086 4.820 4.740 -0.011 0.000 0.226 335 N C -1.057 174.349 175.510 -0.173 0.000 1.126 335 N CA 0.205 53.172 53.050 -0.140 0.000 0.846 335 N CB 1.256 39.683 38.487 -0.100 0.000 1.050 335 N HN -0.124 nan 8.380 nan 0.000 0.502 336 V N 1.546 121.349 119.914 -0.185 0.000 2.483 336 V HA 0.424 4.537 4.120 -0.011 0.000 0.297 336 V C 0.007 176.051 176.094 -0.083 0.000 1.027 336 V CA -0.766 61.451 62.300 -0.139 0.000 0.855 336 V CB 2.256 33.960 31.823 -0.198 0.000 0.995 336 V HN -0.018 nan 8.190 nan 0.000 0.424 337 L N 4.426 125.609 121.223 -0.066 0.000 2.360 337 L HA 0.644 4.978 4.340 -0.011 0.000 0.271 337 L C -0.395 176.365 176.870 -0.184 0.000 1.057 337 L CA -0.720 54.065 54.840 -0.092 0.000 0.803 337 L CB 1.926 43.959 42.059 -0.043 0.000 1.207 337 L HN 0.357 nan 8.230 nan 0.000 0.445 338 V N 2.108 121.897 119.914 -0.207 0.000 2.384 338 V HA 0.317 4.431 4.120 -0.011 0.000 0.287 338 V C 0.086 176.016 176.094 -0.274 0.000 1.020 338 V CA -0.903 61.216 62.300 -0.300 0.000 0.850 338 V CB 1.280 32.791 31.823 -0.522 0.000 0.987 338 V HN 0.647 nan 8.190 nan 0.000 0.436 339 K N 2.284 122.485 120.400 -0.332 0.000 2.117 339 K HA 0.341 4.655 4.320 -0.011 0.000 0.240 339 K C 1.348 177.865 176.600 -0.137 0.000 1.031 339 K CA -0.309 55.800 56.287 -0.297 0.000 0.909 339 K CB 0.505 32.825 32.500 -0.301 0.000 1.097 339 K HN 0.576 nan 8.250 nan 0.000 0.492 340 S N 1.243 116.877 115.700 -0.111 0.000 2.374 340 S HA -0.179 4.284 4.470 -0.011 0.000 0.227 340 S C 1.147 175.733 174.600 -0.023 0.000 1.037 340 S CA 1.971 60.111 58.200 -0.100 0.000 1.024 340 S CB -0.485 62.672 63.200 -0.070 0.000 0.861 340 S HN 0.692 nan 8.310 nan 0.000 0.456 341 N N 2.080 120.759 118.700 -0.035 0.000 2.413 341 N HA 0.117 4.850 4.740 -0.011 0.000 0.207 341 N C 0.167 175.661 175.510 -0.026 0.000 1.206 341 N CA 0.022 53.062 53.050 -0.017 0.000 0.832 341 N CB -1.150 37.324 38.487 -0.023 0.000 1.037 341 N HN 0.421 nan 8.380 nan 0.000 0.467 342 L N -3.784 117.409 121.223 -0.050 0.000 3.737 342 L HA -0.303 4.030 4.340 -0.011 0.000 0.418 342 L C 0.269 177.060 176.870 -0.131 0.000 1.216 342 L CA 0.961 55.729 54.840 -0.119 0.000 0.915 342 L CB -2.974 39.060 42.059 -0.041 0.000 1.834 342 L HN 0.557 nan 8.230 nan 0.000 0.943 343 Q N -0.765 118.958 119.800 -0.129 0.000 2.301 343 Q HA 0.668 5.001 4.340 -0.011 0.000 0.267 343 Q C 0.024 175.932 176.000 -0.153 0.000 1.035 343 Q CA -0.007 55.727 55.803 -0.115 0.000 0.856 343 Q CB 1.937 30.624 28.738 -0.084 0.000 1.337 343 Q HN 0.365 nan 8.270 nan 0.000 0.450 344 C N 0.984 120.221 119.300 -0.106 0.000 2.443 344 C HA 0.850 5.304 4.460 -0.011 0.000 0.369 344 C C 0.812 175.762 174.990 -0.066 0.000 1.241 344 C CA -0.364 58.595 59.018 -0.098 0.000 2.413 344 C CB -0.073 27.651 27.740 -0.026 0.000 2.451 344 C HN 1.137 nan 8.230 nan 0.000 0.595 345 C N 1.253 120.514 119.300 -0.065 0.000 2.783 345 C HA 0.717 5.171 4.460 -0.011 0.000 0.312 345 C C -0.711 174.327 174.990 0.082 0.000 1.182 345 C CA -0.939 58.096 59.018 0.028 0.000 1.432 345 C CB -0.644 27.102 27.740 0.010 0.000 1.933 345 C HN 0.814 nan 8.230 nan 0.000 0.473 346 I N 2.974 123.647 120.570 0.172 0.000 2.519 346 I HA 0.576 4.739 4.170 -0.011 0.000 0.287 346 I C 0.837 177.093 176.117 0.231 0.000 1.047 346 I CA 0.347 61.768 61.300 0.203 0.000 1.381 346 I CB 1.138 39.328 38.000 0.318 0.000 1.417 346 I HN 1.045 nan 8.210 nan 0.000 0.540 347 A N 3.828 126.779 122.820 0.218 0.000 2.437 347 A HA 0.613 4.927 4.320 -0.011 0.000 0.288 347 A C -0.538 177.227 177.584 0.301 0.000 1.201 347 A CA -0.399 51.784 52.037 0.243 0.000 0.795 347 A CB 1.176 20.272 19.000 0.159 0.000 1.359 347 A HN 0.771 nan 8.150 nan 0.000 0.435 348 D N -1.610 118.922 120.400 0.220 0.000 3.830 348 D HA -0.104 4.530 4.640 -0.011 0.000 0.247 348 D C -0.660 175.619 176.300 -0.035 0.000 1.073 348 D CA 0.351 54.441 54.000 0.150 0.000 1.116 348 D CB -1.036 39.849 40.800 0.141 0.000 0.909 348 D HN 0.306 nan 8.370 nan 0.000 0.418 349 L N 1.937 123.111 121.223 -0.082 0.000 2.653 349 L HA 0.369 4.703 4.340 -0.011 0.000 0.232 349 L C 2.488 179.250 176.870 -0.179 0.000 1.169 349 L CA 0.871 55.552 54.840 -0.265 0.000 0.951 349 L CB 0.170 42.017 42.059 -0.353 0.000 1.181 349 L HN 0.492 nan 8.230 nan 0.000 0.460 350 G N -0.642 108.130 108.800 -0.047 0.000 2.462 350 G HA2 -0.178 3.775 3.960 -0.011 0.000 0.220 350 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.220 350 G C 1.329 176.227 174.900 -0.003 0.000 1.121 350 G CA 0.462 45.581 45.100 0.031 0.000 0.758 350 G HN 0.386 nan 8.290 nan 0.000 0.559 351 L N 0.437 121.631 121.223 -0.049 0.000 2.808 351 L HA 0.421 4.755 4.340 -0.011 0.000 0.246 351 L C 1.457 178.267 176.870 -0.100 0.000 1.153 351 L CA -0.566 54.250 54.840 -0.040 0.000 0.956 351 L CB 0.293 42.359 42.059 0.012 0.000 1.270 351 L HN 0.210 nan 8.230 nan 0.000 0.528 352 A N 0.785 123.516 122.820 -0.149 0.000 2.483 352 A HA 0.412 4.726 4.320 -0.011 0.000 0.238 352 A C 0.042 177.551 177.584 -0.125 0.000 1.070 352 A CA 0.048 51.998 52.037 -0.146 0.000 0.770 352 A CB 0.404 19.299 19.000 -0.175 0.000 1.008 352 A HN 0.121 nan 8.150 nan 0.000 0.497 353 V N -2.871 116.985 119.914 -0.097 0.000 3.158 353 V HA 1.028 5.142 4.120 -0.011 0.000 0.311 353 V C -0.022 176.137 176.094 0.108 0.000 1.181 353 V CA -0.213 62.046 62.300 -0.069 0.000 1.054 353 V CB 1.068 32.747 31.823 -0.241 0.000 1.085 353 V HN 2.338 nan 8.190 nan 0.000 0.446 354 M N 0.828 120.468 119.600 0.065 0.000 2.790 354 M HA 0.896 5.369 4.480 -0.011 0.000 0.272 354 M C -1.022 175.118 176.300 -0.266 0.000 1.168 354 M CA -0.009 55.166 55.300 -0.209 0.000 0.829 354 M CB 1.040 33.502 32.600 -0.230 0.000 1.675 354 M HN 1.989 nan 8.290 nan 0.000 0.505 355 H N 0.726 119.345 119.070 -0.752 0.000 5.098 355 H HA 0.541 5.090 4.556 -0.011 0.000 0.765 355 H C -0.369 174.642 175.328 -0.528 0.000 1.956 355 H CA 0.199 55.968 56.048 -0.464 0.000 1.594 355 H CB 0.485 30.096 29.762 -0.250 0.000 3.640 355 H HN 1.535 nan 8.280 nan 0.000 0.592 356 S N 2.023 117.593 115.700 -0.216 0.000 3.012 356 S HA 0.156 4.619 4.470 -0.011 0.000 0.254 356 S C 1.075 175.621 174.600 -0.089 0.000 1.030 356 S CA -0.456 57.625 58.200 -0.198 0.000 1.053 356 S CB 1.294 64.353 63.200 -0.236 0.000 1.286 356 S HN 0.516 nan 8.310 nan 0.000 0.633 357 Q N 0.489 120.236 119.800 -0.088 0.000 2.302 357 Q HA 0.283 4.617 4.340 -0.011 0.000 0.202 357 Q C 1.805 177.772 176.000 -0.055 0.000 0.936 357 Q CA 1.363 57.133 55.803 -0.055 0.000 0.886 357 Q CB -0.934 27.774 28.738 -0.049 0.000 0.986 357 Q HN 0.826 nan 8.270 nan 0.000 0.487 358 G N -0.421 108.336 108.800 -0.072 0.000 2.496 358 G HA2 -0.012 3.942 3.960 -0.011 0.000 0.214 358 G HA3 -0.012 3.942 3.960 -0.011 0.000 0.214 358 G C 0.530 175.390 174.900 -0.067 0.000 1.234 358 G CA 0.635 45.695 45.100 -0.065 0.000 0.807 358 G HN 0.468 nan 8.290 nan 0.000 0.543 359 S N 0.843 116.487 115.700 -0.093 0.000 2.577 359 S HA 0.501 4.964 4.470 -0.011 0.000 0.294 359 S C -0.594 173.916 174.600 -0.149 0.000 1.161 359 S CA -0.589 57.553 58.200 -0.096 0.000 1.143 359 S CB 0.580 63.726 63.200 -0.089 0.000 0.991 359 S HN 0.068 nan 8.310 nan 0.000 0.475 360 D N 2.723 123.058 120.400 -0.108 0.000 2.597 360 D HA 0.312 4.946 4.640 -0.011 0.000 0.228 360 D C -1.038 175.158 176.300 -0.172 0.000 1.120 360 D CA 1.156 55.072 54.000 -0.140 0.000 1.083 360 D CB -0.718 40.085 40.800 0.006 0.000 1.116 360 D HN 0.564 nan 8.370 nan 0.000 0.487 361 Y N 0.032 119.943 120.300 -0.649 0.000 2.458 361 Y HA 0.107 4.650 4.550 -0.012 0.000 0.330 361 Y C -1.114 174.474 175.900 -0.520 0.000 1.292 361 Y CA -1.008 56.742 58.100 -0.583 0.000 1.262 361 Y CB 0.607 38.954 38.460 -0.189 0.000 1.324 361 Y HN 0.049 nan 8.280 nan 0.000 0.468 362 L N 4.643 125.732 121.223 -0.222 0.000 2.506 362 L HA 0.181 4.515 4.340 -0.011 0.000 0.281 362 L C -0.022 176.879 176.870 0.050 0.000 1.228 362 L CA 0.528 55.376 54.840 0.012 0.000 0.850 362 L CB 0.336 42.526 42.059 0.218 0.000 1.110 362 L HN 0.644 nan 8.230 nan 0.000 0.496 363 D N 4.499 124.895 120.400 -0.006 0.000 2.339 363 D HA 0.408 5.041 4.640 -0.011 0.000 0.241 363 D C -0.001 176.304 176.300 0.007 0.000 1.183 363 D CA 0.270 54.264 54.000 -0.009 0.000 0.859 363 D CB 0.743 41.508 40.800 -0.059 0.000 1.067 363 D HN 0.516 nan 8.370 nan 0.000 0.484 364 I N 1.201 121.788 120.570 0.028 0.000 3.100 364 I HA 0.870 5.033 4.170 -0.011 0.000 0.312 364 I C 1.182 177.305 176.117 0.011 0.000 1.063 364 I CA -0.295 61.011 61.300 0.010 0.000 1.031 364 I CB 1.173 39.201 38.000 0.046 0.000 1.243 364 I HN 0.480 nan 8.210 nan 0.000 0.483 365 G N -0.478 108.329 108.800 0.010 0.000 3.271 365 G HA2 0.390 4.344 3.960 -0.011 0.000 0.174 365 G HA3 0.390 4.344 3.960 -0.011 0.000 0.174 365 G C 0.324 175.254 174.900 0.051 0.000 1.385 365 G CA 0.686 45.809 45.100 0.038 0.000 0.979 365 G HN 0.900 nan 8.290 nan 0.000 0.610 366 N N -0.250 118.486 118.700 0.060 0.000 2.286 366 N HA 0.042 4.776 4.740 -0.011 0.000 0.245 366 N C -0.625 174.916 175.510 0.051 0.000 1.363 366 N CA -0.258 52.821 53.050 0.049 0.000 0.822 366 N CB 0.427 38.938 38.487 0.039 0.000 1.345 366 N HN 0.264 nan 8.380 nan 0.000 0.494 367 N N 2.311 121.045 118.700 0.057 0.000 2.430 367 N HA 0.120 4.854 4.740 -0.011 0.000 0.265 367 N C -1.321 174.225 175.510 0.060 0.000 1.100 367 N CA -1.029 52.060 53.050 0.066 0.000 0.961 367 N CB 1.469 39.999 38.487 0.072 0.000 1.075 367 N HN 0.185 nan 8.380 nan 0.000 0.478 368 P HA -0.059 nan 4.420 nan 0.000 0.217 368 P C 0.709 178.049 177.300 0.067 0.000 1.151 368 P CA 0.915 64.050 63.100 0.059 0.000 0.828 368 P CB 0.077 31.811 31.700 0.055 0.000 0.788 369 R N 0.943 121.490 120.500 0.079 0.000 2.863 369 R HA 0.442 4.776 4.340 -0.011 0.000 0.273 369 R C 0.623 176.974 176.300 0.086 0.000 1.057 369 R CA 0.476 56.630 56.100 0.089 0.000 1.191 369 R CB -1.009 29.357 30.300 0.111 0.000 1.104 369 R HN 0.234 nan 8.270 nan 0.000 0.519 370 V N -3.283 116.687 119.914 0.094 0.000 3.232 370 V HA 0.832 4.946 4.120 -0.011 0.000 0.303 370 V C 0.487 176.649 176.094 0.113 0.000 1.311 370 V CA -0.685 61.672 62.300 0.096 0.000 1.061 370 V CB 1.637 33.511 31.823 0.084 0.000 1.085 370 V HN 1.463 nan 8.190 nan 0.000 0.447 371 G N 0.843 109.719 108.800 0.126 0.000 2.298 371 G HA2 0.404 4.357 3.960 -0.011 0.000 0.263 371 G HA3 0.404 4.357 3.960 -0.011 0.000 0.263 371 G C 0.302 175.283 174.900 0.136 0.000 1.229 371 G CA 0.465 45.657 45.100 0.153 0.000 0.976 371 G HN 1.111 nan 8.290 nan 0.000 0.459 372 T N 3.597 118.234 114.554 0.137 0.000 2.656 372 T HA -0.077 4.267 4.350 -0.011 0.000 0.258 372 T C 1.699 176.468 174.700 0.115 0.000 1.020 372 T CA 0.485 62.655 62.100 0.118 0.000 1.191 372 T CB 0.297 69.232 68.868 0.111 0.000 1.004 372 T HN 0.727 nan 8.240 nan 0.000 0.498 373 K N 3.185 123.638 120.400 0.088 0.000 2.298 373 K HA -0.356 3.958 4.320 -0.011 0.000 0.206 373 K C 2.072 178.719 176.600 0.078 0.000 0.807 373 K CA 2.414 58.741 56.287 0.067 0.000 1.023 373 K CB -0.436 32.097 32.500 0.055 0.000 1.086 373 K HN 0.528 nan 8.250 nan 0.000 0.566 374 R N -0.937 119.629 120.500 0.109 0.000 2.170 374 R HA -0.213 4.121 4.340 -0.011 0.000 0.242 374 R C 2.367 178.821 176.300 0.257 0.000 1.145 374 R CA 2.004 58.198 56.100 0.156 0.000 0.984 374 R CB -0.172 30.247 30.300 0.198 0.000 0.869 374 R HN 0.618 nan 8.270 nan 0.000 0.455 375 Y N -0.608 119.848 120.300 0.259 0.000 2.467 375 Y HA 0.412 4.956 4.550 -0.011 0.000 0.250 375 Y C 0.655 176.793 175.900 0.397 0.000 1.155 375 Y CA -0.711 57.616 58.100 0.377 0.000 1.249 375 Y CB -0.252 38.395 38.460 0.312 0.000 1.146 375 Y HN -0.008 nan 8.280 nan 0.000 0.524 376 M N 1.951 121.675 119.600 0.206 0.000 2.238 376 M HA 0.445 4.918 4.480 -0.011 0.000 0.350 376 M C 0.854 177.026 176.300 -0.214 0.000 1.321 376 M CA -0.070 55.256 55.300 0.044 0.000 1.097 376 M CB 1.086 33.682 32.600 -0.008 0.000 1.713 376 M HN 0.498 nan 8.290 nan 0.000 0.455 377 A N 5.334 127.855 122.820 -0.497 0.000 2.386 377 A HA 0.306 4.620 4.320 -0.011 0.000 0.246 377 A C -1.683 175.420 177.584 -0.802 0.000 1.089 377 A CA -1.238 50.053 52.037 -1.242 0.000 0.790 377 A CB -0.431 18.115 19.000 -0.756 0.000 1.042 377 A HN 0.627 nan 8.150 nan 0.000 0.497 378 P HA -0.204 nan 4.420 nan 0.000 0.215 378 P C 1.274 178.399 177.300 -0.292 0.000 1.153 378 P CA 1.723 64.543 63.100 -0.466 0.000 0.853 378 P CB -0.004 31.462 31.700 -0.389 0.000 0.788 379 E N -0.152 119.884 120.200 -0.274 0.000 2.265 379 E HA -0.092 4.251 4.350 -0.011 0.000 0.196 379 E C 1.744 178.262 176.600 -0.137 0.000 0.996 379 E CA 1.174 57.472 56.400 -0.170 0.000 0.832 379 E CB -1.252 28.366 29.700 -0.137 0.000 0.756 379 E HN 0.121 nan 8.360 nan 0.000 0.491 380 V N 1.479 121.299 119.914 -0.155 0.000 2.535 380 V HA -0.160 3.954 4.120 -0.011 0.000 0.246 380 V C 2.996 179.040 176.094 -0.083 0.000 1.045 380 V CA 1.631 63.875 62.300 -0.093 0.000 1.058 380 V CB -0.536 31.246 31.823 -0.067 0.000 0.689 380 V HN 0.439 nan 8.190 nan 0.000 0.461 381 L N 0.204 121.355 121.223 -0.121 0.000 2.156 381 L HA -0.016 4.318 4.340 -0.011 0.000 0.208 381 L C 2.252 179.073 176.870 -0.082 0.000 1.095 381 L CA 2.693 57.475 54.840 -0.098 0.000 0.770 381 L CB -2.045 39.938 42.059 -0.127 0.000 0.914 381 L HN 0.568 nan 8.230 nan 0.000 0.439 382 D N -1.221 119.123 120.400 -0.094 0.000 2.269 382 D HA 0.004 4.637 4.640 -0.011 0.000 0.208 382 D C 1.099 177.367 176.300 -0.054 0.000 0.963 382 D CA 0.660 54.616 54.000 -0.073 0.000 0.864 382 D CB -0.416 40.335 40.800 -0.082 0.000 0.936 382 D HN 0.802 nan 8.370 nan 0.000 0.505 383 E N -3.159 117.010 120.200 -0.053 0.000 2.791 383 E HA -0.274 4.069 4.350 -0.011 0.000 0.271 383 E C 1.375 177.952 176.600 -0.038 0.000 1.044 383 E CA 0.595 56.974 56.400 -0.036 0.000 0.814 383 E CB -2.215 27.473 29.700 -0.021 0.000 1.400 383 E HN 0.834 nan 8.360 nan 0.000 0.423 384 Q N -0.771 118.997 119.800 -0.053 0.000 2.319 384 Q HA 0.522 4.855 4.340 -0.011 0.000 0.202 384 Q C 1.063 177.027 176.000 -0.060 0.000 0.896 384 Q CA 0.888 56.660 55.803 -0.052 0.000 0.942 384 Q CB -0.164 28.540 28.738 -0.058 0.000 1.083 384 Q HN 0.561 nan 8.270 nan 0.000 0.510 385 I N 0.550 121.077 120.570 -0.071 0.000 2.634 385 I HA 0.718 4.881 4.170 -0.011 0.000 0.284 385 I C 0.862 176.919 176.117 -0.101 0.000 1.124 385 I CA -0.401 60.841 61.300 -0.097 0.000 1.417 385 I CB -0.323 37.600 38.000 -0.128 0.000 1.396 385 I HN 0.705 nan 8.210 nan 0.000 0.571 386 R N 3.592 124.020 120.500 -0.120 0.000 2.248 386 R HA 0.485 4.818 4.340 -0.011 0.000 0.337 386 R C 1.054 177.246 176.300 -0.180 0.000 1.106 386 R CA 0.139 56.174 56.100 -0.108 0.000 0.959 386 R CB -1.199 29.052 30.300 -0.081 0.000 1.075 386 R HN 1.498 nan 8.270 nan 0.000 0.480 387 T N -2.079 112.417 114.554 -0.095 0.000 3.160 387 T HA -0.084 4.260 4.350 -0.011 0.000 0.257 387 T C 0.393 175.145 174.700 0.087 0.000 1.147 387 T CA 0.897 62.986 62.100 -0.017 0.000 1.064 387 T CB -0.003 68.931 68.868 0.111 0.000 0.949 387 T HN 0.708 nan 8.240 nan 0.000 0.526 388 D N -0.267 120.140 120.400 0.010 0.000 2.463 388 D HA 0.248 4.882 4.640 -0.011 0.000 0.224 388 D C -0.179 176.067 176.300 -0.089 0.000 1.174 388 D CA -0.782 53.220 54.000 0.003 0.000 0.829 388 D CB -0.743 40.057 40.800 0.000 0.000 0.993 388 D HN 0.369 nan 8.370 nan 0.000 0.497 389 C N 0.341 119.569 119.300 -0.121 0.000 2.364 389 C HA 0.480 4.934 4.460 -0.011 0.000 0.324 389 C C 1.063 175.941 174.990 -0.186 0.000 1.234 389 C CA -1.004 57.893 59.018 -0.202 0.000 1.417 389 C CB -0.749 26.877 27.740 -0.190 0.000 2.101 389 C HN 0.365 nan 8.230 nan 0.000 0.466 390 F N 3.858 123.607 119.950 -0.336 0.000 2.146 390 F HA 0.076 4.596 4.527 -0.012 0.000 0.298 390 F C 2.044 177.641 175.800 -0.338 0.000 1.096 390 F CA 2.715 60.596 58.000 -0.198 0.000 1.275 390 F CB -0.343 38.504 39.000 -0.255 0.000 1.008 390 F HN 0.783 nan 8.300 nan 0.000 0.480 391 E N 0.117 119.975 120.200 -0.569 0.000 2.097 391 E HA -0.228 4.115 4.350 -0.011 0.000 0.196 391 E C 2.180 177.990 176.600 -1.317 0.000 1.000 391 E CA 1.783 57.540 56.400 -1.071 0.000 0.804 391 E CB -1.425 27.621 29.700 -1.090 0.000 0.740 391 E HN 0.539 nan 8.360 nan 0.000 0.454 392 S N -0.022 115.234 115.700 -0.740 0.000 2.372 392 S HA -0.183 4.280 4.470 -0.011 0.000 0.227 392 S C 2.017 176.395 174.600 -0.371 0.000 1.044 392 S CA 1.627 59.625 58.200 -0.336 0.000 1.050 392 S CB -0.558 62.416 63.200 -0.376 0.000 0.901 392 S HN 0.712 nan 8.310 nan 0.000 0.447 393 Y N 1.660 121.731 120.300 -0.382 0.000 2.242 393 Y HA -0.013 4.531 4.550 -0.010 0.000 0.291 393 Y C 2.330 177.999 175.900 -0.385 0.000 1.137 393 Y CA 0.610 58.517 58.100 -0.323 0.000 1.181 393 Y CB -0.365 37.887 38.460 -0.346 0.000 0.989 393 Y HN 0.164 nan 8.280 nan 0.000 0.527 394 K N -1.007 119.038 120.400 -0.592 0.000 2.057 394 K HA -0.206 4.107 4.320 -0.011 0.000 0.207 394 K C 1.775 178.286 176.600 -0.148 0.000 1.049 394 K CA 1.427 57.333 56.287 -0.635 0.000 0.931 394 K CB -0.367 31.518 32.500 -1.024 0.000 0.714 394 K HN 0.352 nan 8.250 nan 0.000 0.440 395 W N 0.974 122.214 121.300 -0.100 0.000 2.465 395 W HA -0.087 4.567 4.660 -0.010 0.000 0.268 395 W C 2.342 178.903 176.519 0.070 0.000 1.242 395 W CA 1.551 58.890 57.345 -0.010 0.000 1.248 395 W CB -1.090 28.341 29.460 -0.049 0.000 1.118 395 W HN 0.254 nan 8.180 nan 0.000 0.587 396 T N -2.923 111.776 114.554 0.243 0.000 2.942 396 T HA -0.108 4.236 4.350 -0.011 0.000 0.265 396 T C 1.323 176.206 174.700 0.304 0.000 1.062 396 T CA 1.340 63.582 62.100 0.237 0.000 1.139 396 T CB -0.283 68.682 68.868 0.161 0.000 0.883 396 T HN -0.198 nan 8.240 nan 0.000 0.468 397 D N 1.531 122.084 120.400 0.256 0.000 2.123 397 D HA -0.039 4.595 4.640 -0.011 0.000 0.196 397 D C 2.090 178.500 176.300 0.182 0.000 0.992 397 D CA 0.744 54.886 54.000 0.236 0.000 0.833 397 D CB -0.216 40.744 40.800 0.267 0.000 0.954 397 D HN 0.322 nan 8.370 nan 0.000 0.455 398 I N 0.356 121.058 120.570 0.220 0.000 2.142 398 I HA -0.230 3.934 4.170 -0.011 0.000 0.240 398 I C 2.431 178.722 176.117 0.290 0.000 1.078 398 I CA 0.780 62.192 61.300 0.187 0.000 1.343 398 I CB -1.299 36.830 38.000 0.215 0.000 1.046 398 I HN 0.315 nan 8.210 nan 0.000 0.405 399 W N 2.620 124.017 121.300 0.161 0.000 2.289 399 W HA -0.359 4.295 4.660 -0.010 0.000 0.331 399 W C 2.598 179.233 176.519 0.193 0.000 1.283 399 W CA 2.976 60.415 57.345 0.158 0.000 1.252 399 W CB -0.505 29.041 29.460 0.143 0.000 1.153 399 W HN 0.189 nan 8.180 nan 0.000 0.467 400 A N 0.022 123.135 122.820 0.488 0.000 1.948 400 A HA -0.264 4.049 4.320 -0.011 0.000 0.220 400 A C 1.954 179.749 177.584 0.352 0.000 1.177 400 A CA 1.827 54.115 52.037 0.417 0.000 0.636 400 A CB -1.581 17.729 19.000 0.517 0.000 0.815 400 A HN 0.476 nan 8.150 nan 0.000 0.449 401 F N 0.933 120.952 119.950 0.115 0.000 2.102 401 F HA -0.018 4.502 4.527 -0.011 0.000 0.298 401 F C 2.367 178.199 175.800 0.054 0.000 1.105 401 F CA 1.575 59.589 58.000 0.023 0.000 1.239 401 F CB -0.652 38.186 39.000 -0.269 0.000 0.991 401 F HN 0.231 nan 8.300 nan 0.000 0.474 402 G N 0.736 109.634 108.800 0.164 0.000 2.469 402 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.219 402 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.219 402 G C 1.831 176.677 174.900 -0.091 0.000 1.150 402 G CA 1.627 46.730 45.100 0.004 0.000 0.763 402 G HN 0.603 nan 8.290 nan 0.000 0.561 403 L N -0.020 121.121 121.223 -0.137 0.000 2.083 403 L HA 0.185 4.519 4.340 -0.011 0.000 0.209 403 L C 3.093 179.987 176.870 0.040 0.000 1.083 403 L CA 2.139 56.915 54.840 -0.105 0.000 0.752 403 L CB -1.291 40.718 42.059 -0.084 0.000 0.899 403 L HN 0.225 nan 8.230 nan 0.000 0.433 404 V N -0.733 119.190 119.914 0.014 0.000 2.427 404 V HA -0.233 3.881 4.120 -0.011 0.000 0.248 404 V C 2.653 178.693 176.094 -0.091 0.000 1.051 404 V CA 1.686 63.977 62.300 -0.016 0.000 1.048 404 V CB -0.189 31.620 31.823 -0.024 0.000 0.666 404 V HN 0.674 nan 8.190 nan 0.000 0.456 405 L N -1.598 119.517 121.223 -0.180 0.000 2.017 405 L HA -0.235 4.098 4.340 -0.011 0.000 0.208 405 L C 2.308 179.161 176.870 -0.029 0.000 1.073 405 L CA 2.359 57.121 54.840 -0.131 0.000 0.745 405 L CB -0.600 41.407 42.059 -0.087 0.000 0.894 405 L HN 0.525 nan 8.230 nan 0.000 0.432 406 W N 1.548 122.752 121.300 -0.161 0.000 2.302 406 W HA -0.281 4.372 4.660 -0.011 0.000 0.320 406 W C 2.472 178.894 176.519 -0.162 0.000 1.241 406 W CA 2.187 59.433 57.345 -0.164 0.000 1.264 406 W CB -0.146 29.189 29.460 -0.208 0.000 1.154 406 W HN 0.129 nan 8.180 nan 0.000 0.483 407 E N -0.204 120.040 120.200 0.074 0.000 2.085 407 E HA -0.270 4.074 4.350 -0.011 0.000 0.194 407 E C 2.108 178.608 176.600 -0.166 0.000 0.994 407 E CA 1.934 58.287 56.400 -0.078 0.000 0.801 407 E CB -0.549 29.244 29.700 0.154 0.000 0.743 407 E HN 0.410 nan 8.360 nan 0.000 0.453 408 I N 1.028 121.532 120.570 -0.110 0.000 2.202 408 I HA -0.250 3.913 4.170 -0.011 0.000 0.242 408 I C 2.613 178.627 176.117 -0.172 0.000 1.091 408 I CA 0.898 62.137 61.300 -0.102 0.000 1.368 408 I CB -0.370 37.586 38.000 -0.073 0.000 1.058 408 I HN 0.076 nan 8.210 nan 0.000 0.410 409 A N 0.964 123.649 122.820 -0.226 0.000 1.883 409 A HA -0.277 4.037 4.320 -0.011 0.000 0.217 409 A C 2.430 179.805 177.584 -0.348 0.000 1.186 409 A CA 2.024 53.909 52.037 -0.253 0.000 0.624 409 A CB -0.769 18.082 19.000 -0.249 0.000 0.822 409 A HN 0.376 nan 8.150 nan 0.000 0.444 410 R N -1.076 119.076 120.500 -0.578 0.000 2.139 410 R HA -0.150 4.183 4.340 -0.011 0.000 0.243 410 R C 1.821 177.895 176.300 -0.377 0.000 1.145 410 R CA 1.826 57.550 56.100 -0.626 0.000 0.976 410 R CB -0.129 29.552 30.300 -1.033 0.000 0.866 410 R HN 0.296 nan 8.270 nan 0.000 0.449 411 R N 0.066 120.391 120.500 -0.291 0.000 2.334 411 R HA 0.133 4.466 4.340 -0.011 0.000 0.220 411 R C -0.715 175.496 176.300 -0.147 0.000 0.917 411 R CA 0.282 56.268 56.100 -0.189 0.000 1.073 411 R CB 0.384 30.605 30.300 -0.133 0.000 1.056 411 R HN 0.071 nan 8.270 nan 0.000 0.506 412 T N 0.167 114.632 114.554 -0.148 0.000 2.875 412 T HA 0.359 4.703 4.350 -0.011 0.000 0.284 412 T C 0.261 174.905 174.700 -0.093 0.000 0.995 412 T CA -0.459 61.579 62.100 -0.104 0.000 1.060 412 T CB 1.572 70.385 68.868 -0.091 0.000 0.967 412 T HN 0.017 nan 8.240 nan 0.000 0.476 413 I N 3.111 123.640 120.570 -0.069 0.000 2.322 413 I HA 0.307 4.470 4.170 -0.011 0.000 0.292 413 I C -0.240 175.848 176.117 -0.048 0.000 1.060 413 I CA -0.250 61.014 61.300 -0.060 0.000 1.309 413 I CB 0.738 38.708 38.000 -0.050 0.000 1.415 413 I HN 0.222 nan 8.210 nan 0.000 0.492 414 V N 8.242 128.126 119.914 -0.050 0.000 2.656 414 V HA 0.346 4.460 4.120 -0.011 0.000 0.307 414 V C -0.049 176.024 176.094 -0.035 0.000 1.051 414 V CA -0.657 61.620 62.300 -0.039 0.000 0.893 414 V CB 1.730 33.529 31.823 -0.040 0.000 0.999 414 V HN 0.951 nan 8.190 nan 0.000 0.426 415 N N 4.565 123.249 118.700 -0.027 0.000 2.708 415 N HA -0.258 4.476 4.740 -0.011 0.000 0.251 415 N C 1.110 176.602 175.510 -0.029 0.000 1.017 415 N CA 1.372 54.407 53.050 -0.025 0.000 0.742 415 N CB -1.578 36.895 38.487 -0.023 0.000 0.943 415 N HN 1.737 nan 8.380 nan 0.000 0.539 416 G N -0.176 108.605 108.800 -0.031 0.000 2.934 416 G HA2 -0.411 3.542 3.960 -0.011 0.000 0.231 416 G HA3 -0.411 3.542 3.960 -0.011 0.000 0.231 416 G C 0.250 175.124 174.900 -0.044 0.000 1.235 416 G CA 0.731 45.809 45.100 -0.036 0.000 0.812 416 G HN 0.704 nan 8.290 nan 0.000 0.521 417 I N 1.868 122.412 120.570 -0.042 0.000 2.494 417 I HA 0.585 4.748 4.170 -0.011 0.000 0.289 417 I C 0.308 176.389 176.117 -0.060 0.000 1.106 417 I CA -0.469 60.803 61.300 -0.046 0.000 1.369 417 I CB 0.922 38.899 38.000 -0.038 0.000 1.410 417 I HN 0.306 nan 8.210 nan 0.000 0.523 418 V N 8.063 127.936 119.914 -0.069 0.000 2.540 418 V HA 0.443 4.556 4.120 -0.011 0.000 0.302 418 V C 0.059 176.095 176.094 -0.097 0.000 1.035 418 V CA -0.666 61.578 62.300 -0.092 0.000 0.873 418 V CB 1.746 33.509 31.823 -0.100 0.000 0.992 418 V HN 0.702 nan 8.190 nan 0.000 0.428 419 E N 3.095 123.221 120.200 -0.122 0.000 2.404 419 E HA 0.229 4.573 4.350 -0.011 0.000 0.261 419 E C 0.258 176.781 176.600 -0.128 0.000 1.074 419 E CA 0.780 57.108 56.400 -0.121 0.000 0.917 419 E CB 0.957 30.559 29.700 -0.162 0.000 0.965 419 E HN 0.962 nan 8.360 nan 0.000 0.433 420 D N 1.462 121.805 120.400 -0.095 0.000 2.382 420 D HA 0.017 4.651 4.640 -0.011 0.000 0.240 420 D C -0.051 176.179 176.300 -0.117 0.000 1.146 420 D CA -0.098 53.857 54.000 -0.075 0.000 0.897 420 D CB 0.149 40.929 40.800 -0.033 0.000 1.197 420 D HN 0.419 nan 8.370 nan 0.000 0.432 421 Y N 0.452 120.635 120.300 -0.194 0.000 2.620 421 Y HA 0.411 4.955 4.550 -0.011 0.000 0.330 421 Y C 0.767 176.538 175.900 -0.215 0.000 1.186 421 Y CA 0.947 58.904 58.100 -0.239 0.000 1.467 421 Y CB 0.091 38.395 38.460 -0.260 0.000 1.262 421 Y HN 0.842 nan 8.280 nan 0.000 0.550 422 R N 6.504 126.335 120.500 -1.115 0.000 2.698 422 R HA 0.616 4.949 4.340 -0.011 0.000 0.275 422 R C -3.247 172.462 176.300 -0.985 0.000 1.001 422 R CA -1.769 53.789 56.100 -0.904 0.000 0.896 422 R CB 0.509 30.133 30.300 -1.127 0.000 1.218 422 R HN 0.595 nan 8.270 nan 0.000 0.462 423 P HA 0.343 nan 4.420 nan 0.000 0.276 423 P C -2.695 174.629 177.300 0.040 0.000 1.252 423 P CA -1.702 61.393 63.100 -0.008 0.000 0.802 423 P CB 0.235 32.079 31.700 0.241 0.000 1.035 424 P HA 0.044 nan 4.420 nan 0.000 0.266 424 P C -0.258 176.972 177.300 -0.116 0.000 1.195 424 P CA 0.473 63.309 63.100 -0.439 0.000 0.768 424 P CB -0.361 31.144 31.700 -0.325 0.000 0.838 425 F N -0.375 119.459 119.950 -0.194 0.000 3.034 425 F HA -0.277 4.244 4.527 -0.010 0.000 0.286 425 F C 1.524 177.379 175.800 0.091 0.000 0.804 425 F CA 0.824 58.801 58.000 -0.039 0.000 1.161 425 F CB -3.089 35.895 39.000 -0.025 0.000 1.317 425 F HN 0.478 nan 8.300 nan 0.000 0.453 426 Y N 0.455 120.777 120.300 0.037 0.000 2.298 426 Y HA -0.225 4.319 4.550 -0.011 0.000 0.287 426 Y C 1.976 177.917 175.900 0.069 0.000 1.164 426 Y CA 1.334 59.477 58.100 0.071 0.000 1.229 426 Y CB -0.466 38.034 38.460 0.067 0.000 0.977 426 Y HN 0.366 nan 8.280 nan 0.000 0.538 427 D N 1.020 121.209 120.400 -0.352 0.000 2.350 427 D HA -0.053 4.580 4.640 -0.011 0.000 0.213 427 D C 1.403 177.627 176.300 -0.126 0.000 1.031 427 D CA 1.088 54.852 54.000 -0.394 0.000 0.861 427 D CB -0.173 40.289 40.800 -0.562 0.000 0.926 427 D HN 0.522 nan 8.370 nan 0.000 0.520 428 V N -1.907 118.001 119.914 -0.009 0.000 3.548 428 V HA 0.290 4.403 4.120 -0.011 0.000 0.279 428 V C 0.568 176.682 176.094 0.035 0.000 1.446 428 V CA 0.018 62.335 62.300 0.028 0.000 1.023 428 V CB 0.196 32.067 31.823 0.079 0.000 0.820 428 V HN 0.101 nan 8.190 nan 0.000 0.438 429 V N -2.629 117.321 119.914 0.060 0.000 3.007 429 V HA 0.793 4.907 4.120 -0.011 0.000 0.311 429 V C -2.482 173.650 176.094 0.063 0.000 1.120 429 V CA -1.718 60.610 62.300 0.047 0.000 0.980 429 V CB 1.601 33.444 31.823 0.034 0.000 1.033 429 V HN 0.114 nan 8.190 nan 0.000 0.429 430 P HA 0.282 nan 4.420 nan 0.000 0.302 430 P C 0.343 177.690 177.300 0.077 0.000 1.301 430 P CA -0.319 62.815 63.100 0.057 0.000 0.745 430 P CB 0.441 32.165 31.700 0.040 0.000 1.331 431 N N -0.173 118.572 118.700 0.075 0.000 2.165 431 N HA -0.116 4.617 4.740 -0.011 0.000 0.230 431 N C 0.639 176.196 175.510 0.079 0.000 1.216 431 N CA 1.021 54.122 53.050 0.086 0.000 0.896 431 N CB -1.565 36.966 38.487 0.073 0.000 0.921 431 N HN 0.658 nan 8.380 nan 0.000 0.376 432 D N 2.196 122.636 120.400 0.067 0.000 2.425 432 D HA 0.359 4.993 4.640 -0.011 0.000 0.247 432 D C -2.049 174.278 176.300 0.045 0.000 1.147 432 D CA -0.628 53.407 54.000 0.057 0.000 0.879 432 D CB -0.085 40.745 40.800 0.049 0.000 1.179 432 D HN 0.224 nan 8.370 nan 0.000 0.456 433 P HA 0.507 nan 4.420 nan 0.000 0.298 433 P C -0.887 176.426 177.300 0.022 0.000 1.253 433 P CA -0.629 62.487 63.100 0.027 0.000 1.115 433 P CB 1.469 33.181 31.700 0.021 0.000 1.592 434 S N -1.903 113.806 115.700 0.015 0.000 2.549 434 S HA 0.337 4.800 4.470 -0.011 0.000 0.283 434 S C 1.418 176.018 174.600 0.001 0.000 1.320 434 S CA -0.366 57.840 58.200 0.010 0.000 1.058 434 S CB -0.728 62.477 63.200 0.008 0.000 0.882 434 S HN 0.498 nan 8.310 nan 0.000 0.498 435 F N -0.133 119.817 119.950 0.000 0.000 2.754 435 F HA 0.285 4.806 4.527 -0.011 0.000 0.298 435 F C 2.126 177.911 175.800 -0.027 0.000 1.234 435 F CA 0.724 58.716 58.000 -0.013 0.000 1.460 435 F CB -2.181 36.815 39.000 -0.007 0.000 1.120 435 F HN 1.033 nan 8.300 nan 0.000 0.592 436 E N -0.003 120.185 120.200 -0.021 0.000 2.112 436 E HA -0.159 4.184 4.350 -0.011 0.000 0.190 436 E C 1.675 178.254 176.600 -0.035 0.000 0.979 436 E CA 1.000 57.384 56.400 -0.026 0.000 0.814 436 E CB -0.928 28.763 29.700 -0.016 0.000 0.762 436 E HN 0.632 nan 8.360 nan 0.000 0.460 437 D N 0.058 120.439 120.400 -0.032 0.000 2.104 437 D HA -0.146 4.487 4.640 -0.011 0.000 0.194 437 D C 1.999 178.253 176.300 -0.078 0.000 0.994 437 D CA 1.523 55.498 54.000 -0.041 0.000 0.830 437 D CB -0.117 40.667 40.800 -0.026 0.000 0.959 437 D HN 0.290 nan 8.370 nan 0.000 0.452 438 M N 0.525 120.068 119.600 -0.094 0.000 2.156 438 M HA -0.073 4.400 4.480 -0.011 0.000 0.264 438 M C 2.073 178.284 176.300 -0.148 0.000 1.067 438 M CA 0.853 56.056 55.300 -0.162 0.000 1.131 438 M CB -0.921 31.594 32.600 -0.143 0.000 1.368 438 M HN -0.002 nan 8.290 nan 0.000 0.416 439 K N 0.967 121.308 120.400 -0.100 0.000 2.044 439 K HA -0.255 4.059 4.320 -0.011 0.000 0.210 439 K C 2.122 178.675 176.600 -0.077 0.000 1.049 439 K CA 1.951 58.187 56.287 -0.085 0.000 0.927 439 K CB -0.153 32.311 32.500 -0.060 0.000 0.713 439 K HN 0.253 nan 8.250 nan 0.000 0.443 440 K N 0.304 120.664 120.400 -0.066 0.000 2.026 440 K HA -0.110 4.204 4.320 -0.011 0.000 0.208 440 K C 1.976 178.543 176.600 -0.055 0.000 1.048 440 K CA 1.489 57.745 56.287 -0.051 0.000 0.929 440 K CB 0.003 32.480 32.500 -0.039 0.000 0.713 440 K HN 0.037 nan 8.250 nan 0.000 0.439 441 V N 0.612 120.475 119.914 -0.085 0.000 2.307 441 V HA -0.181 3.932 4.120 -0.011 0.000 0.245 441 V C 2.256 178.306 176.094 -0.075 0.000 1.045 441 V CA 1.447 63.695 62.300 -0.087 0.000 1.024 441 V CB 0.126 31.851 31.823 -0.163 0.000 0.651 441 V HN 0.193 nan 8.190 nan 0.000 0.449 442 V N -1.528 118.308 119.914 -0.131 0.000 2.535 442 V HA -0.134 3.980 4.120 -0.011 0.000 0.246 442 V C 2.196 178.269 176.094 -0.035 0.000 1.045 442 V CA 1.766 64.028 62.300 -0.063 0.000 1.058 442 V CB 0.020 31.764 31.823 -0.133 0.000 0.689 442 V HN 0.621 nan 8.190 nan 0.000 0.461 443 C N -1.264 117.997 119.300 -0.065 0.000 2.543 443 C HA 0.125 4.579 4.460 -0.011 0.000 0.289 443 C C 2.606 177.577 174.990 -0.033 0.000 1.368 443 C CA 0.191 59.175 59.018 -0.058 0.000 1.778 443 C CB -0.200 27.495 27.740 -0.075 0.000 2.155 443 C HN 0.350 nan 8.230 nan 0.000 0.529 444 V N 1.945 121.840 119.914 -0.032 0.000 2.244 444 V HA -0.162 3.951 4.120 -0.011 0.000 0.244 444 V C 1.759 177.848 176.094 -0.008 0.000 1.042 444 V CA 2.269 64.556 62.300 -0.020 0.000 1.006 444 V CB -0.757 31.053 31.823 -0.022 0.000 0.641 444 V HN 0.442 nan 8.190 nan 0.000 0.446 445 D N -1.006 119.392 120.400 -0.004 0.000 2.355 445 D HA -0.002 4.632 4.640 -0.011 0.000 0.218 445 D C 1.402 177.720 176.300 0.030 0.000 1.004 445 D CA 0.316 54.323 54.000 0.012 0.000 0.880 445 D CB -0.197 40.610 40.800 0.013 0.000 0.911 445 D HN 0.523 nan 8.370 nan 0.000 0.528 446 Q N -0.942 118.879 119.800 0.035 0.000 2.457 446 Q HA -0.259 4.074 4.340 -0.011 0.000 0.283 446 Q C -0.024 176.040 176.000 0.107 0.000 1.234 446 Q CA 0.663 56.505 55.803 0.064 0.000 0.877 446 Q CB -1.597 27.168 28.738 0.045 0.000 1.250 446 Q HN 0.497 nan 8.270 nan 0.000 0.481 447 Q N -0.224 119.657 119.800 0.134 0.000 2.259 447 Q HA 0.580 4.914 4.340 -0.011 0.000 0.249 447 Q C 0.169 176.361 176.000 0.320 0.000 0.914 447 Q CA 0.449 56.365 55.803 0.188 0.000 0.904 447 Q CB 1.222 30.077 28.738 0.196 0.000 1.213 447 Q HN 0.461 nan 8.270 nan 0.000 0.428 448 T N -0.851 113.815 114.554 0.187 0.000 2.906 448 T HA 0.733 5.076 4.350 -0.011 0.000 0.295 448 T C -2.705 171.843 174.700 -0.254 0.000 1.075 448 T CA -2.024 60.103 62.100 0.045 0.000 1.005 448 T CB 1.373 70.221 68.868 -0.032 0.000 1.136 448 T HN 0.491 nan 8.240 nan 0.000 0.498 449 P HA 0.292 nan 4.420 nan 0.000 0.261 449 P C 0.246 177.274 177.300 -0.453 0.000 1.203 449 P CA 0.314 62.836 63.100 -0.963 0.000 0.767 449 P CB -0.589 30.104 31.700 -1.678 0.000 0.785 450 T N 3.967 118.411 114.554 -0.183 0.000 2.867 450 T HA 0.193 4.536 4.350 -0.011 0.000 0.297 450 T C 0.620 175.437 174.700 0.194 0.000 0.989 450 T CA -0.086 62.025 62.100 0.018 0.000 1.159 450 T CB -0.554 68.346 68.868 0.053 0.000 0.928 450 T HN 0.193 nan 8.240 nan 0.000 0.538 451 I N 5.096 125.751 120.570 0.142 0.000 2.634 451 I HA 0.274 4.437 4.170 -0.011 0.000 0.284 451 I C -1.713 174.474 176.117 0.116 0.000 1.124 451 I CA -1.556 59.849 61.300 0.174 0.000 1.417 451 I CB 0.816 38.869 38.000 0.088 0.000 1.396 451 I HN 0.473 nan 8.210 nan 0.000 0.571 452 P HA 0.285 nan 4.420 nan 0.000 0.284 452 P C 0.574 177.877 177.300 0.005 0.000 1.432 452 P CA -0.339 62.778 63.100 0.028 0.000 0.929 452 P CB 0.578 32.262 31.700 -0.027 0.000 1.158 453 N N 3.928 122.636 118.700 0.013 0.000 2.182 453 N HA -0.343 4.390 4.740 -0.011 0.000 0.200 453 N C 1.770 177.276 175.510 -0.007 0.000 0.989 453 N CA 2.279 55.332 53.050 0.005 0.000 0.907 453 N CB -1.147 37.344 38.487 0.007 0.000 1.048 453 N HN 0.540 nan 8.380 nan 0.000 0.494 454 R N -0.737 119.755 120.500 -0.014 0.000 2.316 454 R HA -0.109 4.224 4.340 -0.011 0.000 0.257 454 R C 0.867 177.148 176.300 -0.031 0.000 1.198 454 R CA 1.497 57.583 56.100 -0.024 0.000 1.026 454 R CB -0.395 29.884 30.300 -0.034 0.000 0.872 454 R HN 0.504 nan 8.270 nan 0.000 0.482 455 L N -0.284 120.921 121.223 -0.030 0.000 2.872 455 L HA 0.319 4.653 4.340 -0.011 0.000 0.245 455 L C 1.007 177.867 176.870 -0.017 0.000 1.211 455 L CA 0.331 55.151 54.840 -0.032 0.000 1.013 455 L CB 0.972 43.003 42.059 -0.047 0.000 1.326 455 L HN 0.212 nan 8.230 nan 0.000 0.525 456 A N -0.801 122.013 122.820 -0.011 0.000 2.169 456 A HA 0.529 4.842 4.320 -0.011 0.000 0.210 456 A C 1.321 178.900 177.584 -0.008 0.000 1.168 456 A CA 0.468 52.501 52.037 -0.007 0.000 0.813 456 A CB -0.061 18.937 19.000 -0.003 0.000 0.861 456 A HN 0.282 nan 8.150 nan 0.000 0.481 457 A N 0.503 123.316 122.820 -0.012 0.000 2.539 457 A HA 0.530 4.844 4.320 -0.011 0.000 0.306 457 A C 0.100 177.675 177.584 -0.015 0.000 1.392 457 A CA 0.855 52.884 52.037 -0.013 0.000 1.060 457 A CB -1.403 17.588 19.000 -0.015 0.000 1.134 457 A HN 1.201 nan 8.150 nan 0.000 0.542 458 D N 2.383 122.777 120.400 -0.011 0.000 3.148 458 D HA 0.429 5.063 4.640 -0.011 0.000 0.288 458 D C -3.260 173.036 176.300 -0.005 0.000 1.079 458 D CA -0.111 53.884 54.000 -0.009 0.000 0.719 458 D CB 0.083 40.875 40.800 -0.014 0.000 1.413 458 D HN 0.201 nan 8.370 nan 0.000 0.466 459 P HA 0.585 nan 4.420 nan 0.000 0.254 459 P C 0.593 177.894 177.300 0.002 0.000 1.620 459 P CA 1.219 64.319 63.100 0.001 0.000 1.050 459 P CB 0.690 32.392 31.700 0.003 0.000 1.539 460 V N -1.029 118.884 119.914 -0.002 0.000 4.655 460 V HA 0.081 4.195 4.120 -0.011 0.000 0.145 460 V C 1.875 177.965 176.094 -0.007 0.000 1.292 460 V CA 0.077 62.375 62.300 -0.002 0.000 1.119 460 V CB -0.694 31.129 31.823 -0.001 0.000 1.286 460 V HN -0.107 nan 8.190 nan 0.000 0.626 461 L N 1.202 122.417 121.223 -0.013 0.000 2.362 461 L HA -0.087 4.247 4.340 -0.011 0.000 0.219 461 L C 2.743 179.604 176.870 -0.015 0.000 1.134 461 L CA 1.716 56.544 54.840 -0.020 0.000 0.807 461 L CB -0.012 42.026 42.059 -0.035 0.000 0.927 461 L HN 0.512 nan 8.230 nan 0.000 0.447 462 S N -0.109 115.584 115.700 -0.011 0.000 2.402 462 S HA -0.179 4.284 4.470 -0.011 0.000 0.233 462 S C 2.029 176.630 174.600 0.001 0.000 1.030 462 S CA 1.332 59.529 58.200 -0.005 0.000 1.003 462 S CB -0.562 62.636 63.200 -0.004 0.000 0.813 462 S HN 0.650 nan 8.310 nan 0.000 0.477 463 G N 1.335 110.137 108.800 0.003 0.000 2.403 463 G HA2 -0.043 3.911 3.960 -0.011 0.000 0.216 463 G HA3 -0.043 3.911 3.960 -0.011 0.000 0.216 463 G C 1.299 176.210 174.900 0.017 0.000 1.154 463 G CA 0.308 45.414 45.100 0.009 0.000 0.784 463 G HN 0.436 nan 8.290 nan 0.000 0.538 464 L N 0.640 121.872 121.223 0.014 0.000 2.056 464 L HA -0.047 4.286 4.340 -0.011 0.000 0.207 464 L C 3.401 180.286 176.870 0.023 0.000 1.078 464 L CA 0.976 55.830 54.840 0.024 0.000 0.749 464 L CB -0.493 41.570 42.059 0.006 0.000 0.901 464 L HN 0.298 nan 8.230 nan 0.000 0.433 465 A N -0.204 122.622 122.820 0.011 0.000 1.883 465 A HA -0.296 4.017 4.320 -0.011 0.000 0.217 465 A C 2.232 179.828 177.584 0.020 0.000 1.186 465 A CA 2.023 54.069 52.037 0.015 0.000 0.624 465 A CB -0.543 18.461 19.000 0.007 0.000 0.822 465 A HN 0.388 nan 8.150 nan 0.000 0.444 466 Q N -0.669 119.142 119.800 0.017 0.000 2.119 466 Q HA -0.027 4.306 4.340 -0.011 0.000 0.201 466 Q C 1.987 178.000 176.000 0.022 0.000 0.972 466 Q CA 1.943 57.755 55.803 0.016 0.000 0.847 466 Q CB -0.392 28.353 28.738 0.013 0.000 0.903 466 Q HN 0.670 nan 8.270 nan 0.000 0.433 467 M N -1.060 118.559 119.600 0.032 0.000 2.175 467 M HA -0.142 4.331 4.480 -0.011 0.000 0.264 467 M C 2.045 178.377 176.300 0.054 0.000 1.063 467 M CA 1.334 56.662 55.300 0.047 0.000 1.119 467 M CB -0.098 32.544 32.600 0.070 0.000 1.377 467 M HN 0.315 nan 8.290 nan 0.000 0.415 468 M N -0.642 118.986 119.600 0.047 0.000 2.065 468 M HA -0.266 4.208 4.480 -0.011 0.000 0.259 468 M C 2.098 178.390 176.300 -0.013 0.000 1.069 468 M CA 1.904 57.217 55.300 0.023 0.000 1.110 468 M CB -0.430 32.186 32.600 0.026 0.000 1.328 468 M HN 0.159 nan 8.290 nan 0.000 0.405 469 R N 0.044 120.542 120.500 -0.003 0.000 2.117 469 R HA -0.172 4.162 4.340 -0.011 0.000 0.243 469 R C 1.601 177.902 176.300 0.001 0.000 1.143 469 R CA 1.448 57.544 56.100 -0.008 0.000 0.968 469 R CB -0.378 29.924 30.300 0.004 0.000 0.863 469 R HN 0.537 nan 8.270 nan 0.000 0.444 470 E N -0.703 119.504 120.200 0.012 0.000 2.489 470 E HA -0.018 4.326 4.350 -0.011 0.000 0.193 470 E C 1.222 177.843 176.600 0.034 0.000 1.057 470 E CA 0.051 56.462 56.400 0.019 0.000 0.866 470 E CB 0.319 30.030 29.700 0.017 0.000 0.916 470 E HN 0.342 nan 8.360 nan 0.000 0.500 471 C N -0.667 118.654 119.300 0.035 0.000 2.563 471 C HA 0.006 4.459 4.460 -0.011 0.000 0.268 471 C C 1.977 177.011 174.990 0.072 0.000 1.365 471 C CA 0.322 59.378 59.018 0.063 0.000 1.754 471 C CB -1.241 26.534 27.740 0.059 0.000 1.932 471 C HN 0.757 nan 8.230 nan 0.000 0.536 472 W N -1.533 119.772 121.300 0.009 0.000 3.123 472 W HA 0.551 5.204 4.660 -0.011 0.000 0.383 472 W C 0.932 177.583 176.519 0.220 0.000 1.102 472 W CA -0.178 57.183 57.345 0.026 0.000 1.865 472 W CB -1.399 27.925 29.460 -0.226 0.000 1.111 472 W HN 0.460 nan 8.180 nan 0.000 0.621 473 Y N 1.351 121.734 120.300 0.140 0.000 2.721 473 Y HA 0.356 4.900 4.550 -0.011 0.000 0.329 473 Y C -0.314 175.656 175.900 0.117 0.000 1.211 473 Y CA -1.388 56.766 58.100 0.091 0.000 1.512 473 Y CB -0.372 38.095 38.460 0.012 0.000 1.249 473 Y HN 0.069 nan 8.280 nan 0.000 0.549 474 P HA -0.078 nan 4.420 nan 0.000 0.216 474 P C 0.753 178.024 177.300 -0.049 0.000 1.150 474 P CA 2.003 65.124 63.100 0.035 0.000 0.837 474 P CB -0.079 31.632 31.700 0.019 0.000 0.786 475 N N 0.092 118.746 118.700 -0.078 0.000 2.402 475 N HA 0.131 4.865 4.740 -0.011 0.000 0.252 475 N C -1.791 173.565 175.510 -0.257 0.000 1.118 475 N CA -1.226 51.732 53.050 -0.153 0.000 0.945 475 N CB -0.762 37.639 38.487 -0.143 0.000 1.147 475 N HN 0.113 nan 8.380 nan 0.000 0.495 476 P HA -0.203 nan 4.420 nan 0.000 0.216 476 P C 1.494 178.067 177.300 -1.212 0.000 1.150 476 P CA 2.006 64.787 63.100 -0.531 0.000 0.843 476 P CB 0.253 31.733 31.700 -0.367 0.000 0.787 477 S N -1.172 113.771 115.700 -1.260 0.000 2.522 477 S HA 0.098 4.562 4.470 -0.011 0.000 0.227 477 S C 1.900 176.169 174.600 -0.551 0.000 0.986 477 S CA 0.686 58.117 58.200 -1.281 0.000 0.929 477 S CB -0.910 61.812 63.200 -0.796 0.000 0.769 477 S HN 0.119 nan 8.310 nan 0.000 0.529 478 A N 1.386 123.970 122.820 -0.393 0.000 2.169 478 A HA 0.217 4.530 4.320 -0.011 0.000 0.212 478 A C 1.209 178.714 177.584 -0.133 0.000 1.153 478 A CA -0.158 51.763 52.037 -0.194 0.000 0.756 478 A CB -0.163 18.755 19.000 -0.136 0.000 0.813 478 A HN 0.455 nan 8.150 nan 0.000 0.471 479 R N -0.473 119.920 120.500 -0.177 0.000 2.615 479 R HA 0.459 4.792 4.340 -0.011 0.000 0.270 479 R C -0.411 175.909 176.300 0.033 0.000 1.081 479 R CA -0.506 55.570 56.100 -0.040 0.000 1.154 479 R CB 0.462 30.769 30.300 0.012 0.000 1.063 479 R HN 0.308 nan 8.270 nan 0.000 0.519 480 L N 1.318 122.571 121.223 0.049 0.000 2.467 480 L HA 0.064 4.397 4.340 -0.011 0.000 0.270 480 L C 1.100 178.021 176.870 0.084 0.000 1.205 480 L CA 0.039 54.908 54.840 0.049 0.000 0.828 480 L CB 0.445 42.512 42.059 0.013 0.000 1.101 480 L HN 0.774 nan 8.230 nan 0.000 0.479 481 T N -1.034 113.562 114.554 0.070 0.000 2.874 481 T HA 0.377 4.721 4.350 -0.011 0.000 0.281 481 T C 1.044 175.709 174.700 -0.058 0.000 0.994 481 T CA -0.239 61.900 62.100 0.065 0.000 1.015 481 T CB 1.564 70.475 68.868 0.071 0.000 1.028 481 T HN 0.638 nan 8.240 nan 0.000 0.523 482 A N 0.928 123.677 122.820 -0.118 0.000 1.933 482 A HA 0.216 4.529 4.320 -0.011 0.000 0.218 482 A C 2.890 180.347 177.584 -0.212 0.000 1.175 482 A CA 2.223 54.070 52.037 -0.317 0.000 0.628 482 A CB -1.636 17.063 19.000 -0.501 0.000 0.814 482 A HN 1.360 nan 8.150 nan 0.000 0.444 483 L N -0.833 120.328 121.223 -0.104 0.000 2.017 483 L HA -0.014 4.320 4.340 -0.011 0.000 0.208 483 L C 3.025 179.863 176.870 -0.053 0.000 1.073 483 L CA 3.213 58.017 54.840 -0.061 0.000 0.745 483 L CB -2.423 39.623 42.059 -0.020 0.000 0.894 483 L HN 0.716 nan 8.230 nan 0.000 0.432 484 R N -0.207 120.267 120.500 -0.043 0.000 2.096 484 R HA -0.012 4.322 4.340 -0.011 0.000 0.235 484 R C 2.229 178.503 176.300 -0.045 0.000 1.127 484 R CA 1.594 57.676 56.100 -0.029 0.000 0.968 484 R CB -1.275 29.020 30.300 -0.009 0.000 0.861 484 R HN 0.807 nan 8.270 nan 0.000 0.440 485 I N 0.996 121.511 120.570 -0.091 0.000 2.163 485 I HA -0.206 3.957 4.170 -0.011 0.000 0.240 485 I C 3.317 179.390 176.117 -0.074 0.000 1.081 485 I CA 1.999 63.238 61.300 -0.103 0.000 1.353 485 I CB -0.555 37.297 38.000 -0.246 0.000 1.054 485 I HN 0.510 nan 8.210 nan 0.000 0.407 486 K N 1.447 121.785 120.400 -0.103 0.000 2.032 486 K HA -0.289 4.024 4.320 -0.011 0.000 0.218 486 K C 2.037 178.626 176.600 -0.018 0.000 1.054 486 K CA 2.319 58.576 56.287 -0.050 0.000 0.941 486 K CB -1.197 31.272 32.500 -0.052 0.000 0.720 486 K HN 0.388 nan 8.250 nan 0.000 0.449 487 K N -0.308 120.080 120.400 -0.019 0.000 2.032 487 K HA -0.095 4.218 4.320 -0.011 0.000 0.209 487 K C 2.644 179.243 176.600 -0.001 0.000 1.048 487 K CA 1.826 58.109 56.287 -0.006 0.000 0.927 487 K CB -0.386 32.111 32.500 -0.005 0.000 0.712 487 K HN 0.495 nan 8.250 nan 0.000 0.441 488 T N 1.906 116.458 114.554 -0.003 0.000 2.720 488 T HA -0.123 4.220 4.350 -0.011 0.000 0.268 488 T C 1.729 176.433 174.700 0.008 0.000 1.037 488 T CA 1.116 63.218 62.100 0.004 0.000 1.144 488 T CB -0.107 68.765 68.868 0.006 0.000 0.864 488 T HN 0.137 nan 8.240 nan 0.000 0.444 489 L N 0.705 121.935 121.223 0.011 0.000 2.418 489 L HA -0.010 4.323 4.340 -0.011 0.000 0.218 489 L C 3.404 180.277 176.870 0.006 0.000 1.125 489 L CA 0.873 55.720 54.840 0.012 0.000 0.835 489 L CB -1.013 41.062 42.059 0.026 0.000 0.953 489 L HN 0.356 nan 8.230 nan 0.000 0.454 490 Q N 0.974 120.777 119.800 0.006 0.000 2.096 490 Q HA -0.281 4.053 4.340 -0.011 0.000 0.204 490 Q C 2.452 178.456 176.000 0.006 0.000 0.982 490 Q CA 2.606 58.413 55.803 0.007 0.000 0.850 490 Q CB -0.864 27.879 28.738 0.008 0.000 0.901 490 Q HN 0.601 nan 8.270 nan 0.000 0.422 491 K N 0.112 120.516 120.400 0.006 0.000 2.211 491 K HA 0.338 4.652 4.320 -0.011 0.000 0.201 491 K C 2.146 178.749 176.600 0.006 0.000 1.052 491 K CA 0.885 57.176 56.287 0.007 0.000 0.973 491 K CB -0.263 32.241 32.500 0.007 0.000 0.766 491 K HN 0.645 nan 8.250 nan 0.000 0.466 492 I N 2.017 122.590 120.570 0.005 0.000 2.202 492 I HA -0.149 4.015 4.170 -0.011 0.000 0.242 492 I C 1.765 177.885 176.117 0.004 0.000 1.091 492 I CA 0.873 62.176 61.300 0.004 0.000 1.368 492 I CB -0.242 37.760 38.000 0.003 0.000 1.058 492 I HN 0.385 nan 8.210 nan 0.000 0.410 493 S N 0.000 115.698 115.700 -0.003 0.000 2.498 493 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 493 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 493 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517