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 3lea_1_B DATA FIRST_RESID 215 DATA SEQUENCE RADPDPMKNT cKLLVVADHR FYRYMGRGEE STTTNYLIEL IDRVDDIYRN DATA SEQUENCE TAWDNAGFKG YGIQIEQIRI LKSPQEVKPG EKHYNMAKSY PNEEKDAWDV DATA SEQUENCE KMLLEQFSFD IAEEASKVcL AHLFTYQDFD MGTLGLAYGG SPRANSHGGV DATA SEQUENCE cPKAYYSPVG KKNIYLNSGL TSTKNYGKTI LTKEADLVTT HELGHNFGAE DATA SEQUENCE HDPDGLAEcA PNEDQGGKYV MYPIAVSGDH ENNKMFSQcS KQSIYKTIES DATA SEQUENCE KAQEcFQERS N 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 215 R HA 0.000 nan 4.340 nan 0.000 0.208 215 R C 0.000 176.310 176.300 0.017 0.000 0.893 215 R CA 0.000 56.110 56.100 0.017 0.000 0.921 215 R CB 0.000 30.309 30.300 0.016 0.000 0.687 216 A N 0.849 123.679 122.820 0.017 0.000 2.911 216 A HA 0.310 4.624 4.320 -0.011 0.000 0.304 216 A C -0.690 176.908 177.584 0.023 0.000 1.144 216 A CA -0.548 51.499 52.037 0.017 0.000 0.988 216 A CB -0.117 18.890 19.000 0.011 0.000 1.141 216 A HN 0.440 nan 8.150 nan 0.000 0.552 217 D N 3.071 123.490 120.400 0.031 0.000 2.533 217 D HA 0.266 4.900 4.640 -0.011 0.000 0.236 217 D C -1.729 174.601 176.300 0.051 0.000 1.137 217 D CA 0.185 54.212 54.000 0.046 0.000 0.867 217 D CB 0.420 41.252 40.800 0.053 0.000 1.170 217 D HN 0.352 nan 8.370 nan 0.000 0.474 218 P HA 0.025 nan 4.420 nan 0.000 0.269 218 P C -0.362 176.986 177.300 0.080 0.000 1.209 218 P CA -0.256 62.886 63.100 0.070 0.000 0.776 218 P CB 0.601 32.355 31.700 0.090 0.000 0.876 219 D N 2.923 123.363 120.400 0.066 0.000 2.338 219 D HA 0.097 4.731 4.640 -0.011 0.000 0.255 219 D C -1.529 174.808 176.300 0.062 0.000 1.237 219 D CA -2.073 51.960 54.000 0.054 0.000 0.883 219 D CB 0.530 41.353 40.800 0.039 0.000 1.087 219 D HN 0.090 nan 8.370 nan 0.000 0.485 220 P HA -0.071 nan 4.420 nan 0.000 0.226 220 P C 1.291 178.529 177.300 -0.104 0.000 1.146 220 P CA 0.789 63.888 63.100 -0.003 0.000 0.773 220 P CB 0.144 31.839 31.700 -0.008 0.000 0.772 221 M N -1.486 118.085 119.600 -0.048 0.000 2.514 221 M HA 0.011 4.485 4.480 -0.011 0.000 0.258 221 M C 1.057 177.341 176.300 -0.026 0.000 1.119 221 M CA 0.691 55.956 55.300 -0.058 0.000 1.111 221 M CB -0.561 32.022 32.600 -0.028 0.000 1.390 221 M HN -0.097 nan 8.290 nan 0.000 0.475 222 K N 3.079 123.497 120.400 0.030 0.000 2.278 222 K HA 0.053 4.367 4.320 -0.011 0.000 0.237 222 K C 0.315 177.041 176.600 0.210 0.000 1.229 222 K CA 0.028 56.378 56.287 0.105 0.000 1.155 222 K CB -0.511 32.054 32.500 0.108 0.000 1.590 222 K HN 0.464 nan 8.250 nan 0.000 0.290 223 N N 0.089 118.867 118.700 0.130 0.000 2.143 223 N HA 0.031 4.764 4.740 -0.011 0.000 0.229 223 N C -0.912 174.675 175.510 0.128 0.000 1.294 223 N CA -0.608 52.522 53.050 0.133 0.000 0.883 223 N CB 0.953 39.127 38.487 -0.522 0.000 1.148 223 N HN -0.024 nan 8.380 nan 0.000 0.511 224 T N 1.044 115.601 114.554 0.005 0.000 2.792 224 T HA 0.244 4.587 4.350 -0.011 0.000 0.280 224 T C -0.750 173.707 174.700 -0.405 0.000 0.990 224 T CA -0.471 61.526 62.100 -0.171 0.000 0.960 224 T CB 1.922 70.741 68.868 -0.081 0.000 0.939 224 T HN 0.229 nan 8.240 nan 0.000 0.439 225 c N 6.021 124.267 118.600 -0.588 0.000 2.281 225 c HA 0.399 4.962 4.570 -0.011 0.000 0.336 225 c C 0.275 174.238 174.090 -0.213 0.000 1.217 225 c CA -0.970 55.016 56.329 -0.571 0.000 1.730 225 c CB -1.260 40.887 42.510 -0.605 0.000 2.338 225 c HN 0.635 nan 8.230 nan 0.000 0.521 226 K N 5.974 126.298 120.400 -0.127 0.000 2.298 226 K HA 0.455 4.769 4.320 -0.011 0.000 0.280 226 K C -0.421 176.161 176.600 -0.029 0.000 1.032 226 K CA 0.137 56.390 56.287 -0.057 0.000 0.958 226 K CB 0.902 33.383 32.500 -0.032 0.000 0.978 226 K HN 0.717 nan 8.250 nan 0.000 0.472 227 L N 2.785 124.007 121.223 -0.002 0.000 2.334 227 L HA 0.440 4.773 4.340 -0.011 0.000 0.273 227 L C -0.255 176.649 176.870 0.057 0.000 1.013 227 L CA -1.374 53.488 54.840 0.037 0.000 0.816 227 L CB 1.139 43.236 42.059 0.063 0.000 1.278 227 L HN 0.279 nan 8.230 nan 0.000 0.431 228 L N 3.390 124.660 121.223 0.079 0.000 2.257 228 L HA 0.492 4.825 4.340 -0.011 0.000 0.290 228 L C -0.631 176.339 176.870 0.166 0.000 1.044 228 L CA -0.032 54.865 54.840 0.095 0.000 0.810 228 L CB 1.322 43.423 42.059 0.069 0.000 1.193 228 L HN 0.302 nan 8.230 nan 0.000 0.425 229 V N 6.231 126.246 119.914 0.169 0.000 2.398 229 V HA 0.514 4.627 4.120 -0.011 0.000 0.286 229 V C -0.288 175.937 176.094 0.218 0.000 1.026 229 V CA -0.566 61.879 62.300 0.240 0.000 0.868 229 V CB 1.754 33.699 31.823 0.203 0.000 0.982 229 V HN 0.543 nan 8.190 nan 0.000 0.443 230 V N 4.160 124.227 119.914 0.256 0.000 2.448 230 V HA 0.744 4.857 4.120 -0.011 0.000 0.295 230 V C 0.266 176.468 176.094 0.180 0.000 1.025 230 V CA -0.641 61.795 62.300 0.228 0.000 0.859 230 V CB 1.786 33.806 31.823 0.329 0.000 0.988 230 V HN 0.939 nan 8.190 nan 0.000 0.431 231 A N 3.752 126.664 122.820 0.154 0.000 2.258 231 A HA 0.674 4.988 4.320 -0.011 0.000 0.316 231 A C 0.017 177.738 177.584 0.227 0.000 1.279 231 A CA -0.649 51.469 52.037 0.135 0.000 0.876 231 A CB 0.287 19.390 19.000 0.172 0.000 1.170 231 A HN 0.924 nan 8.150 nan 0.000 0.520 232 D N 1.755 122.303 120.400 0.247 0.000 2.380 232 D HA -0.076 4.558 4.640 -0.011 0.000 0.254 232 D C 1.319 177.757 176.300 0.229 0.000 1.288 232 D CA 0.278 54.421 54.000 0.239 0.000 1.008 232 D CB 0.058 40.982 40.800 0.206 0.000 1.099 232 D HN 0.695 nan 8.370 nan 0.000 0.537 233 H N -0.311 118.876 119.070 0.194 0.000 2.457 233 H HA 0.000 4.550 4.556 -0.011 0.000 0.294 233 H C 1.567 177.031 175.328 0.227 0.000 1.064 233 H CA 0.961 57.124 56.048 0.193 0.000 1.330 233 H CB -0.127 29.709 29.762 0.124 0.000 1.395 233 H HN 0.350 nan 8.280 nan 0.000 0.541 234 R N -0.243 120.069 120.500 -0.312 0.000 2.066 234 R HA -0.074 4.259 4.340 -0.011 0.000 0.232 234 R C 2.334 178.751 176.300 0.195 0.000 1.131 234 R CA 1.553 57.667 56.100 0.023 0.000 0.955 234 R CB -0.468 29.867 30.300 0.059 0.000 0.851 234 R HN 0.243 nan 8.270 nan 0.000 0.432 235 F N 0.396 120.410 119.950 0.106 0.000 2.102 235 F HA -0.253 4.269 4.527 -0.010 0.000 0.298 235 F C 2.253 178.070 175.800 0.028 0.000 1.105 235 F CA 1.336 59.391 58.000 0.091 0.000 1.239 235 F CB -0.371 38.711 39.000 0.136 0.000 0.991 235 F HN -0.028 nan 8.300 nan 0.000 0.474 236 Y N 1.275 121.643 120.300 0.113 0.000 2.081 236 Y HA -0.298 4.245 4.550 -0.010 0.000 0.280 236 Y C 2.803 178.604 175.900 -0.164 0.000 1.163 236 Y CA 2.480 60.589 58.100 0.015 0.000 1.135 236 Y CB -0.807 37.697 38.460 0.074 0.000 0.970 236 Y HN 0.098 nan 8.280 nan 0.000 0.498 237 R N -1.413 118.943 120.500 -0.240 0.000 2.062 237 R HA -0.195 4.139 4.340 -0.011 0.000 0.231 237 R C 1.879 177.750 176.300 -0.715 0.000 1.136 237 R CA 2.152 57.918 56.100 -0.556 0.000 0.948 237 R CB -0.689 29.225 30.300 -0.643 0.000 0.845 237 R HN 0.414 nan 8.270 nan 0.000 0.430 238 Y N -0.987 119.047 120.300 -0.443 0.000 2.448 238 Y HA 0.115 4.659 4.550 -0.011 0.000 0.289 238 Y C 2.012 177.415 175.900 -0.829 0.000 1.114 238 Y CA 0.488 58.162 58.100 -0.710 0.000 1.235 238 Y CB 0.328 38.109 38.460 -1.131 0.000 1.045 238 Y HN 0.058 nan 8.280 nan 0.000 0.554 239 M N -1.991 117.149 119.600 -0.767 0.000 2.730 239 M HA 0.305 4.778 4.480 -0.011 0.000 0.258 239 M C 1.928 177.842 176.300 -0.643 0.000 1.279 239 M CA 0.869 55.643 55.300 -0.877 0.000 1.183 239 M CB -0.809 30.779 32.600 -1.687 0.000 1.291 239 M HN 0.206 nan 8.290 nan 0.000 0.518 240 G N 0.062 108.524 108.800 -0.563 0.000 3.141 240 G HA2 0.227 4.181 3.960 -0.011 0.000 0.218 240 G HA3 0.227 4.181 3.960 -0.011 0.000 0.218 240 G C 1.015 175.704 174.900 -0.353 0.000 1.170 240 G CA 0.635 45.537 45.100 -0.330 0.000 0.769 240 G HN 0.590 nan 8.290 nan 0.000 0.546 241 R N -0.328 119.941 120.500 -0.384 0.000 3.741 241 R HA -0.061 4.272 4.340 -0.011 0.000 0.292 241 R C 1.899 177.947 176.300 -0.419 0.000 1.176 241 R CA 1.777 57.675 56.100 -0.336 0.000 0.794 241 R CB -2.642 27.530 30.300 -0.213 0.000 1.213 241 R HN 2.215 nan 8.270 nan 0.000 0.494 242 G N -1.810 106.561 108.800 -0.715 0.000 2.198 242 G HA2 -0.245 3.709 3.960 -0.011 0.000 0.260 242 G HA3 -0.245 3.709 3.960 -0.011 0.000 0.260 242 G C -0.139 174.301 174.900 -0.767 0.000 1.025 242 G CA 0.652 45.141 45.100 -1.019 0.000 0.769 242 G HN 1.192 nan 8.290 nan 0.000 0.507 243 E N -0.812 119.056 120.200 -0.555 0.000 2.199 243 E HA 0.367 4.711 4.350 -0.011 0.000 0.265 243 E C 0.826 177.489 176.600 0.104 0.000 0.882 243 E CA -0.712 55.619 56.400 -0.116 0.000 0.759 243 E CB 1.660 31.308 29.700 -0.087 0.000 1.148 243 E HN 0.266 nan 8.360 nan 0.000 0.412 244 E N 1.408 121.774 120.200 0.276 0.000 2.058 244 E HA -0.210 4.134 4.350 -0.011 0.000 0.194 244 E C 1.846 178.540 176.600 0.156 0.000 0.997 244 E CA 1.899 58.460 56.400 0.268 0.000 0.801 244 E CB 0.175 29.979 29.700 0.173 0.000 0.746 244 E HN 0.540 nan 8.360 nan 0.000 0.450 245 S N -0.053 115.707 115.700 0.099 0.000 2.348 245 S HA -0.165 4.298 4.470 -0.011 0.000 0.221 245 S C 2.157 176.801 174.600 0.073 0.000 1.033 245 S CA 1.769 60.011 58.200 0.070 0.000 1.010 245 S CB -0.856 62.371 63.200 0.045 0.000 0.891 245 S HN 0.144 nan 8.310 nan 0.000 0.442 246 T N 2.231 116.817 114.554 0.054 0.000 2.684 246 T HA -0.096 4.247 4.350 -0.011 0.000 0.267 246 T C 2.043 176.809 174.700 0.111 0.000 1.036 246 T CA 1.984 64.114 62.100 0.051 0.000 1.148 246 T CB -1.173 67.686 68.868 -0.016 0.000 0.863 246 T HN 0.597 nan 8.240 nan 0.000 0.436 247 T N 2.051 116.684 114.554 0.133 0.000 2.652 247 T HA -0.136 4.208 4.350 -0.011 0.000 0.267 247 T C 2.328 177.180 174.700 0.254 0.000 1.039 247 T CA 1.817 64.065 62.100 0.247 0.000 1.153 247 T CB -0.861 68.214 68.868 0.345 0.000 0.863 247 T HN 0.428 nan 8.240 nan 0.000 0.428 248 T N 2.813 117.470 114.554 0.172 0.000 2.652 248 T HA -0.131 4.213 4.350 -0.011 0.000 0.267 248 T C 2.044 176.803 174.700 0.098 0.000 1.039 248 T CA 1.254 63.423 62.100 0.115 0.000 1.153 248 T CB -0.483 68.438 68.868 0.089 0.000 0.863 248 T HN 0.308 nan 8.240 nan 0.000 0.428 249 N N 0.484 119.243 118.700 0.098 0.000 2.104 249 N HA -0.094 4.640 4.740 -0.011 0.000 0.190 249 N C 1.570 177.124 175.510 0.074 0.000 1.024 249 N CA 1.034 54.125 53.050 0.068 0.000 0.853 249 N CB -0.654 37.867 38.487 0.056 0.000 1.008 249 N HN 0.471 nan 8.380 nan 0.000 0.424 250 Y N 1.667 121.988 120.300 0.036 0.000 2.128 250 Y HA -0.115 4.428 4.550 -0.011 0.000 0.284 250 Y C 2.167 178.059 175.900 -0.013 0.000 1.154 250 Y CA 1.481 59.609 58.100 0.047 0.000 1.149 250 Y CB -0.412 38.123 38.460 0.126 0.000 0.976 250 Y HN -0.030 nan 8.280 nan 0.000 0.505 251 L N -0.710 120.616 121.223 0.172 0.000 2.072 251 L HA -0.188 4.145 4.340 -0.011 0.000 0.205 251 L C 2.447 179.253 176.870 -0.106 0.000 1.079 251 L CA 1.157 55.938 54.840 -0.100 0.000 0.752 251 L CB -0.563 41.353 42.059 -0.239 0.000 0.906 251 L HN 0.239 nan 8.230 nan 0.000 0.436 252 I N -0.117 120.428 120.570 -0.041 0.000 2.163 252 I HA -0.286 3.878 4.170 -0.011 0.000 0.243 252 I C 2.561 178.646 176.117 -0.053 0.000 1.085 252 I CA 1.486 62.766 61.300 -0.034 0.000 1.347 252 I CB -0.272 37.723 38.000 -0.008 0.000 1.044 252 I HN 0.314 nan 8.210 nan 0.000 0.408 253 E N 0.586 120.739 120.200 -0.078 0.000 2.072 253 E HA -0.239 4.105 4.350 -0.011 0.000 0.191 253 E C 2.253 178.782 176.600 -0.117 0.000 0.985 253 E CA 1.100 57.442 56.400 -0.097 0.000 0.801 253 E CB -0.136 29.493 29.700 -0.118 0.000 0.750 253 E HN 0.466 nan 8.360 nan 0.000 0.452 254 L N 1.103 122.219 121.223 -0.177 0.000 1.994 254 L HA -0.194 4.139 4.340 -0.011 0.000 0.208 254 L C 2.261 179.109 176.870 -0.037 0.000 1.071 254 L CA 1.073 55.834 54.840 -0.132 0.000 0.745 254 L CB -0.129 41.836 42.059 -0.157 0.000 0.892 254 L HN 0.089 nan 8.230 nan 0.000 0.431 255 I N 0.411 120.958 120.570 -0.038 0.000 2.163 255 I HA -0.325 3.839 4.170 -0.011 0.000 0.243 255 I C 2.277 178.398 176.117 0.008 0.000 1.085 255 I CA 1.925 63.226 61.300 0.002 0.000 1.347 255 I CB -1.485 36.515 38.000 -0.000 0.000 1.044 255 I HN 0.466 nan 8.210 nan 0.000 0.408 256 D N 0.855 121.250 120.400 -0.008 0.000 2.123 256 D HA -0.209 4.424 4.640 -0.011 0.000 0.196 256 D C 2.358 178.667 176.300 0.017 0.000 0.992 256 D CA 1.495 55.495 54.000 0.001 0.000 0.833 256 D CB 0.056 40.849 40.800 -0.011 0.000 0.954 256 D HN 0.210 nan 8.370 nan 0.000 0.455 257 R N -0.376 120.129 120.500 0.009 0.000 2.092 257 R HA -0.032 4.302 4.340 -0.011 0.000 0.231 257 R C 2.420 178.759 176.300 0.065 0.000 1.119 257 R CA 0.898 57.012 56.100 0.023 0.000 0.970 257 R CB -0.217 30.083 30.300 0.001 0.000 0.864 257 R HN 0.176 nan 8.270 nan 0.000 0.440 258 V N 1.386 121.351 119.914 0.086 0.000 2.358 258 V HA -0.234 3.880 4.120 -0.011 0.000 0.246 258 V C 1.889 178.121 176.094 0.230 0.000 1.047 258 V CA 2.072 64.471 62.300 0.165 0.000 1.035 258 V CB -0.496 31.420 31.823 0.155 0.000 0.658 258 V HN 0.280 nan 8.190 nan 0.000 0.452 259 D N 0.303 120.782 120.400 0.131 0.000 2.123 259 D HA -0.218 4.416 4.640 -0.011 0.000 0.196 259 D C 1.760 178.151 176.300 0.152 0.000 0.992 259 D CA 1.459 55.534 54.000 0.125 0.000 0.833 259 D CB -0.172 40.659 40.800 0.052 0.000 0.954 259 D HN 0.399 nan 8.370 nan 0.000 0.455 260 D N -0.364 120.099 120.400 0.104 0.000 2.149 260 D HA -0.129 4.505 4.640 -0.011 0.000 0.198 260 D C 2.238 178.590 176.300 0.086 0.000 0.990 260 D CA 0.585 54.630 54.000 0.075 0.000 0.839 260 D CB -0.202 40.624 40.800 0.043 0.000 0.948 260 D HN 0.395 nan 8.370 nan 0.000 0.460 261 I N -0.178 120.465 120.570 0.122 0.000 2.163 261 I HA -0.301 3.863 4.170 -0.011 0.000 0.240 261 I C 2.168 178.346 176.117 0.101 0.000 1.081 261 I CA 1.034 62.385 61.300 0.086 0.000 1.353 261 I CB -0.302 37.742 38.000 0.074 0.000 1.054 261 I HN -0.015 nan 8.210 nan 0.000 0.407 262 Y N 0.531 120.921 120.300 0.150 0.000 2.089 262 Y HA -0.238 4.305 4.550 -0.012 0.000 0.282 262 Y C 2.826 178.812 175.900 0.143 0.000 1.139 262 Y CA 1.577 59.800 58.100 0.205 0.000 1.123 262 Y CB -0.576 37.972 38.460 0.147 0.000 0.980 262 Y HN -0.020 nan 8.280 nan 0.000 0.493 263 R N 0.318 120.974 120.500 0.261 0.000 2.117 263 R HA -0.203 4.131 4.340 -0.011 0.000 0.243 263 R C 1.465 177.799 176.300 0.055 0.000 1.143 263 R CA 1.803 57.993 56.100 0.150 0.000 0.968 263 R CB -0.201 30.153 30.300 0.090 0.000 0.863 263 R HN 0.359 nan 8.270 nan 0.000 0.444 264 N N -0.326 118.380 118.700 0.011 0.000 2.463 264 N HA -0.036 4.698 4.740 -0.011 0.000 0.181 264 N C -0.203 175.220 175.510 -0.145 0.000 1.078 264 N CA 0.577 53.599 53.050 -0.047 0.000 0.902 264 N CB 0.288 38.758 38.487 -0.028 0.000 0.970 264 N HN 0.081 nan 8.380 nan 0.000 0.451 265 T N 1.051 115.434 114.554 -0.285 0.000 2.851 265 T HA 0.372 4.716 4.350 -0.011 0.000 0.298 265 T C 0.240 174.510 174.700 -0.716 0.000 0.977 265 T CA -0.434 61.294 62.100 -0.620 0.000 1.126 265 T CB 1.274 69.456 68.868 -1.144 0.000 0.916 265 T HN 0.087 nan 8.240 nan 0.000 0.529 266 A N 3.341 125.885 122.820 -0.460 0.000 2.478 266 A HA 0.357 4.671 4.320 -0.011 0.000 0.327 266 A C 0.685 178.156 177.584 -0.188 0.000 1.431 266 A CA -0.854 51.056 52.037 -0.212 0.000 1.014 266 A CB -0.281 18.677 19.000 -0.070 0.000 1.143 266 A HN 1.111 nan 8.150 nan 0.000 0.532 267 W N 1.156 122.603 121.300 0.247 0.000 2.387 267 W HA -0.136 4.519 4.660 -0.008 0.000 0.272 267 W C 1.107 177.650 176.519 0.039 0.000 1.224 267 W CA 1.191 58.665 57.345 0.214 0.000 1.210 267 W CB 0.158 29.870 29.460 0.420 0.000 1.125 267 W HN 0.815 nan 8.180 nan 0.000 0.572 268 D N -1.553 118.940 120.400 0.155 0.000 2.440 268 D HA -0.022 4.612 4.640 -0.011 0.000 0.216 268 D C 0.376 176.642 176.300 -0.055 0.000 1.150 268 D CA 0.050 53.973 54.000 -0.128 0.000 0.832 268 D CB -1.065 39.594 40.800 -0.236 0.000 0.992 268 D HN 0.045 nan 8.370 nan 0.000 0.502 269 N N -0.456 118.234 118.700 -0.016 0.000 2.753 269 N HA -0.206 4.527 4.740 -0.011 0.000 0.251 269 N C 0.368 175.877 175.510 -0.001 0.000 1.097 269 N CA 1.144 54.179 53.050 -0.025 0.000 0.786 269 N CB -1.176 37.289 38.487 -0.038 0.000 1.137 269 N HN 0.572 nan 8.380 nan 0.000 0.566 270 A N -0.212 122.630 122.820 0.036 0.000 2.677 270 A HA 0.753 5.066 4.320 -0.011 0.000 0.197 270 A C 1.371 179.008 177.584 0.089 0.000 1.471 270 A CA 0.626 52.694 52.037 0.053 0.000 1.527 270 A CB -0.394 18.638 19.000 0.053 0.000 1.695 270 A HN 0.198 nan 8.150 nan 0.000 0.557 271 G N -1.078 107.806 108.800 0.140 0.000 3.324 271 G HA2 0.363 4.317 3.960 -0.011 0.000 0.251 271 G HA3 0.363 4.317 3.960 -0.011 0.000 0.251 271 G C -0.234 174.812 174.900 0.244 0.000 1.072 271 G CA -0.000 45.190 45.100 0.151 0.000 0.787 271 G HN 0.304 nan 8.290 nan 0.000 0.537 272 F N 3.101 123.175 119.950 0.206 0.000 2.567 272 F HA 0.453 4.971 4.527 -0.016 0.000 0.352 272 F C 0.761 176.825 175.800 0.440 0.000 1.229 272 F CA -0.805 57.412 58.000 0.363 0.000 1.228 272 F CB -0.173 39.086 39.000 0.432 0.000 1.568 272 F HN 0.136 nan 8.300 nan 0.000 0.634 273 K N 1.326 121.860 120.400 0.223 0.000 2.318 273 K HA 0.835 5.148 4.320 -0.011 0.000 0.265 273 K C 0.402 177.049 176.600 0.078 0.000 1.055 273 K CA -0.682 55.724 56.287 0.199 0.000 0.896 273 K CB 1.339 33.869 32.500 0.051 0.000 1.479 273 K HN 0.284 nan 8.250 nan 0.000 0.449 274 G N -0.812 108.017 108.800 0.048 0.000 2.157 274 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.239 274 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.239 274 G C -0.921 173.886 174.900 -0.154 0.000 0.982 274 G CA 0.219 45.263 45.100 -0.094 0.000 0.650 274 G HN 0.416 nan 8.290 nan 0.000 0.527 275 Y N 0.936 121.361 120.300 0.208 0.000 2.365 275 Y HA 0.549 5.091 4.550 -0.013 0.000 0.340 275 Y C 1.117 177.190 175.900 0.288 0.000 1.016 275 Y CA 0.647 58.921 58.100 0.289 0.000 1.196 275 Y CB 1.615 40.338 38.460 0.437 0.000 1.167 275 Y HN 0.421 nan 8.280 nan 0.000 0.509 276 G N 2.359 111.294 108.800 0.224 0.000 2.753 276 G HA2 0.660 4.614 3.960 -0.011 0.000 0.303 276 G HA3 0.660 4.614 3.960 -0.011 0.000 0.303 276 G C -1.497 173.383 174.900 -0.034 0.000 1.242 276 G CA -0.926 44.241 45.100 0.111 0.000 0.810 276 G HN 0.640 nan 8.290 nan 0.000 0.515 277 I N -2.925 117.606 120.570 -0.066 0.000 2.892 277 I HA 0.859 5.023 4.170 -0.011 0.000 0.306 277 I C -1.006 175.081 176.117 -0.051 0.000 1.078 277 I CA -0.973 60.274 61.300 -0.089 0.000 1.032 277 I CB 2.492 40.416 38.000 -0.126 0.000 1.229 277 I HN 0.459 nan 8.210 nan 0.000 0.435 278 Q N 3.337 123.109 119.800 -0.047 0.000 2.353 278 Q HA 0.545 4.879 4.340 -0.011 0.000 0.275 278 Q C -1.435 174.558 176.000 -0.012 0.000 1.029 278 Q CA -0.798 54.990 55.803 -0.025 0.000 0.848 278 Q CB 3.343 32.066 28.738 -0.026 0.000 1.390 278 Q HN 0.645 nan 8.270 nan 0.000 0.401 279 I N 2.176 122.747 120.570 0.002 0.000 2.533 279 I HA -0.067 4.097 4.170 -0.011 0.000 0.284 279 I C 1.204 177.328 176.117 0.011 0.000 1.109 279 I CA 0.440 61.750 61.300 0.016 0.000 1.412 279 I CB 0.737 38.749 38.000 0.020 0.000 1.396 279 I HN 0.767 nan 8.210 nan 0.000 0.543 280 E N 5.228 125.437 120.200 0.015 0.000 2.099 280 E HA 0.023 4.367 4.350 -0.011 0.000 0.191 280 E C 0.256 176.867 176.600 0.018 0.000 0.962 280 E CA 0.882 57.288 56.400 0.010 0.000 0.826 280 E CB 0.431 30.135 29.700 0.005 0.000 0.788 280 E HN 0.652 nan 8.360 nan 0.000 0.461 281 Q N -0.277 119.542 119.800 0.031 0.000 2.391 281 Q HA 0.417 4.751 4.340 -0.011 0.000 0.279 281 Q C -1.579 174.455 176.000 0.057 0.000 1.028 281 Q CA -0.600 55.226 55.803 0.038 0.000 0.836 281 Q CB 1.398 30.156 28.738 0.034 0.000 1.414 281 Q HN 0.179 nan 8.270 nan 0.000 0.397 282 I N 3.049 123.652 120.570 0.056 0.000 2.378 282 I HA 0.501 4.665 4.170 -0.011 0.000 0.291 282 I C -0.446 175.715 176.117 0.074 0.000 0.992 282 I CA -0.892 60.450 61.300 0.069 0.000 1.154 282 I CB 1.371 39.404 38.000 0.056 0.000 1.315 282 I HN 0.344 nan 8.210 nan 0.000 0.448 283 R N 7.083 127.643 120.500 0.099 0.000 2.310 283 R HA 0.593 4.927 4.340 -0.011 0.000 0.324 283 R C -0.922 175.439 176.300 0.102 0.000 0.955 283 R CA -0.697 55.463 56.100 0.100 0.000 0.830 283 R CB 1.820 32.201 30.300 0.135 0.000 1.154 283 R HN 0.582 nan 8.270 nan 0.000 0.458 284 I N 4.741 125.344 120.570 0.054 0.000 2.339 284 I HA 0.292 4.455 4.170 -0.011 0.000 0.290 284 I C 0.142 176.226 176.117 -0.056 0.000 0.994 284 I CA -0.575 60.736 61.300 0.017 0.000 1.191 284 I CB 1.322 39.310 38.000 -0.018 0.000 1.343 284 I HN 0.262 nan 8.210 nan 0.000 0.458 285 L N 7.548 128.764 121.223 -0.012 0.000 2.270 285 L HA 0.353 4.687 4.340 -0.011 0.000 0.286 285 L C 1.172 177.960 176.870 -0.136 0.000 1.059 285 L CA -0.465 54.359 54.840 -0.026 0.000 0.839 285 L CB 0.476 42.586 42.059 0.085 0.000 1.221 285 L HN 0.627 nan 8.230 nan 0.000 0.431 286 K N 1.044 121.255 120.400 -0.317 0.000 2.211 286 K HA -0.029 4.285 4.320 -0.011 0.000 0.203 286 K C 0.632 177.196 176.600 -0.060 0.000 1.050 286 K CA 0.787 56.766 56.287 -0.514 0.000 0.945 286 K CB 0.131 32.344 32.500 -0.478 0.000 0.732 286 K HN 0.702 nan 8.250 nan 0.000 0.451 287 S N 0.153 115.836 115.700 -0.028 0.000 2.595 287 S HA 0.447 4.911 4.470 -0.011 0.000 0.281 287 S C -2.950 171.582 174.600 -0.113 0.000 1.117 287 S CA -1.933 56.255 58.200 -0.020 0.000 0.873 287 S CB 2.036 65.210 63.200 -0.043 0.000 1.108 287 S HN -0.193 nan 8.310 nan 0.000 0.477 288 P HA 0.153 nan 4.420 nan 0.000 0.268 288 P C -0.885 176.277 177.300 -0.230 0.000 1.208 288 P CA -0.096 62.696 63.100 -0.513 0.000 0.777 288 P CB 0.246 31.553 31.700 -0.654 0.000 0.875 289 Q N 1.008 120.694 119.800 -0.190 0.000 2.295 289 Q HA 0.354 4.687 4.340 -0.011 0.000 0.259 289 Q C -0.041 175.868 176.000 -0.152 0.000 0.976 289 Q CA 0.054 55.709 55.803 -0.245 0.000 0.923 289 Q CB -0.333 28.082 28.738 -0.538 0.000 1.185 289 Q HN 0.519 nan 8.270 nan 0.000 0.410 290 E N 2.438 122.562 120.200 -0.126 0.000 2.360 290 E HA 0.504 4.848 4.350 -0.011 0.000 0.269 290 E C -0.513 176.057 176.600 -0.050 0.000 1.022 290 E CA 0.105 56.463 56.400 -0.070 0.000 0.887 290 E CB 0.644 30.311 29.700 -0.056 0.000 0.990 290 E HN 0.776 nan 8.360 nan 0.000 0.426 291 V N -2.517 117.390 119.914 -0.011 0.000 3.001 291 V HA 0.994 5.107 4.120 -0.011 0.000 0.314 291 V C 0.302 176.405 176.094 0.016 0.000 1.099 291 V CA -0.783 61.526 62.300 0.015 0.000 0.989 291 V CB 0.899 32.753 31.823 0.052 0.000 1.040 291 V HN 1.066 nan 8.190 nan 0.000 0.434 292 K N 1.772 122.185 120.400 0.021 0.000 2.126 292 K HA 0.760 5.073 4.320 -0.011 0.000 0.257 292 K C -2.686 173.925 176.600 0.018 0.000 1.007 292 K CA -1.704 54.594 56.287 0.017 0.000 0.928 292 K CB -0.480 32.031 32.500 0.019 0.000 1.013 292 K HN 0.813 nan 8.250 nan 0.000 0.473 293 P HA 0.189 nan 4.420 nan 0.000 0.265 293 P C 0.951 178.260 177.300 0.015 0.000 1.193 293 P CA 1.624 64.734 63.100 0.016 0.000 0.765 293 P CB 0.816 32.524 31.700 0.014 0.000 0.823 294 G N 1.412 110.222 108.800 0.017 0.000 2.234 294 G HA2 -0.279 3.675 3.960 -0.011 0.000 0.260 294 G HA3 -0.279 3.675 3.960 -0.011 0.000 0.260 294 G C 0.232 175.127 174.900 -0.010 0.000 0.987 294 G CA 0.147 45.253 45.100 0.011 0.000 0.625 294 G HN 0.667 nan 8.290 nan 0.000 0.532 295 E N 0.786 120.986 120.200 -0.001 0.000 2.313 295 E HA 0.614 4.958 4.350 -0.011 0.000 0.272 295 E C -0.055 176.546 176.600 0.001 0.000 1.038 295 E CA -0.496 55.904 56.400 -0.000 0.000 0.863 295 E CB 0.517 30.236 29.700 0.031 0.000 1.060 295 E HN 0.345 nan 8.360 nan 0.000 0.402 296 K N 2.035 122.435 120.400 -0.001 0.000 2.385 296 K HA 0.383 4.697 4.320 -0.011 0.000 0.248 296 K C -1.041 175.693 176.600 0.225 0.000 0.955 296 K CA -0.904 55.414 56.287 0.051 0.000 0.816 296 K CB 1.782 34.206 32.500 -0.125 0.000 1.250 296 K HN 0.462 nan 8.250 nan 0.000 0.434 297 H N 1.406 120.616 119.070 0.233 0.000 3.085 297 H HA 0.021 4.570 4.556 -0.010 0.000 0.356 297 H C -0.118 175.385 175.328 0.292 0.000 1.178 297 H CA -0.519 55.663 56.048 0.223 0.000 1.214 297 H CB 1.065 30.887 29.762 0.099 0.000 1.881 297 H HN 0.748 nan 8.280 nan 0.000 0.538 298 Y N 3.264 123.520 120.300 -0.074 0.000 2.315 298 Y HA -0.141 4.403 4.550 -0.010 0.000 0.288 298 Y C 1.107 177.131 175.900 0.207 0.000 1.154 298 Y CA 1.730 59.760 58.100 -0.117 0.000 1.229 298 Y CB -0.299 38.058 38.460 -0.172 0.000 0.980 298 Y HN 0.358 nan 8.280 nan 0.000 0.540 299 N N 0.917 119.621 118.700 0.006 0.000 2.235 299 N HA 0.089 4.822 4.740 -0.011 0.000 0.209 299 N C 0.158 175.844 175.510 0.292 0.000 1.122 299 N CA -0.132 52.997 53.050 0.131 0.000 0.845 299 N CB -0.231 38.177 38.487 -0.132 0.000 1.004 299 N HN 0.570 nan 8.380 nan 0.000 0.499 300 M N -1.523 118.293 119.600 0.360 0.000 2.226 300 M HA 0.341 4.814 4.480 -0.011 0.000 0.324 300 M C 1.132 177.626 176.300 0.324 0.000 1.112 300 M CA 0.026 55.480 55.300 0.257 0.000 1.176 300 M CB 0.968 33.731 32.600 0.272 0.000 1.430 300 M HN -0.066 nan 8.290 nan 0.000 0.462 301 A N 2.252 125.157 122.820 0.141 0.000 1.902 301 A HA -0.004 4.309 4.320 -0.011 0.000 0.217 301 A C 0.969 178.705 177.584 0.254 0.000 1.181 301 A CA 1.168 53.300 52.037 0.158 0.000 0.623 301 A CB -0.358 18.658 19.000 0.027 0.000 0.818 301 A HN 0.851 nan 8.150 nan 0.000 0.443 302 K N 0.686 121.197 120.400 0.185 0.000 2.154 302 K HA 0.425 4.739 4.320 -0.011 0.000 0.264 302 K C -0.325 176.339 176.600 0.108 0.000 1.008 302 K CA -0.305 56.058 56.287 0.126 0.000 0.937 302 K CB 0.980 33.514 32.500 0.057 0.000 1.002 302 K HN 0.171 nan 8.250 nan 0.000 0.469 303 S N 1.072 116.776 115.700 0.007 0.000 2.580 303 S HA 0.156 4.620 4.470 -0.011 0.000 0.274 303 S C -1.011 173.303 174.600 -0.477 0.000 1.329 303 S CA -0.425 57.658 58.200 -0.195 0.000 1.036 303 S CB 0.184 63.359 63.200 -0.040 0.000 0.919 303 S HN 0.439 nan 8.310 nan 0.000 0.515 304 Y N 4.124 123.677 120.300 -1.245 0.000 2.425 304 Y HA 0.443 4.987 4.550 -0.011 0.000 0.344 304 Y C -2.112 173.443 175.900 -0.574 0.000 0.969 304 Y CA -2.175 55.314 58.100 -1.017 0.000 1.052 304 Y CB 2.062 39.604 38.460 -1.529 0.000 1.215 304 Y HN 0.419 nan 8.280 nan 0.000 0.451 305 P HA -0.017 nan 4.420 nan 0.000 0.240 305 P C -0.455 176.467 177.300 -0.630 0.000 1.190 305 P CA 0.771 63.094 63.100 -1.296 0.000 0.781 305 P CB 0.474 31.608 31.700 -0.944 0.000 0.931 306 N N 1.255 119.733 118.700 -0.370 0.000 2.546 306 N HA 0.035 4.769 4.740 -0.011 0.000 0.238 306 N C 1.013 176.431 175.510 -0.155 0.000 0.984 306 N CA -0.259 52.664 53.050 -0.211 0.000 0.935 306 N CB 0.775 39.178 38.487 -0.140 0.000 1.122 306 N HN 0.071 nan 8.380 nan 0.000 0.510 307 E N 1.651 121.776 120.200 -0.125 0.000 2.333 307 E HA -0.157 4.186 4.350 -0.011 0.000 0.198 307 E C 0.311 176.889 176.600 -0.037 0.000 1.007 307 E CA 1.185 57.544 56.400 -0.069 0.000 0.845 307 E CB 0.071 29.746 29.700 -0.041 0.000 0.766 307 E HN 0.615 nan 8.360 nan 0.000 0.507 308 E N 1.069 121.243 120.200 -0.043 0.000 2.216 308 E HA 0.002 4.345 4.350 -0.011 0.000 0.192 308 E C 0.247 176.833 176.600 -0.023 0.000 0.988 308 E CA 0.337 56.721 56.400 -0.026 0.000 0.834 308 E CB 0.165 29.848 29.700 -0.028 0.000 0.772 308 E HN 0.227 nan 8.360 nan 0.000 0.479 309 K N 0.965 121.346 120.400 -0.031 0.000 2.168 309 K HA 0.019 4.332 4.320 -0.011 0.000 0.258 309 K C 0.377 176.969 176.600 -0.014 0.000 1.010 309 K CA -0.130 56.144 56.287 -0.023 0.000 0.929 309 K CB 0.812 33.299 32.500 -0.021 0.000 0.998 309 K HN -0.129 nan 8.250 nan 0.000 0.479 310 D N 0.402 120.786 120.400 -0.026 0.000 2.178 310 D HA -0.082 4.551 4.640 -0.011 0.000 0.201 310 D C -0.234 176.052 176.300 -0.024 0.000 0.980 310 D CA 0.985 54.961 54.000 -0.041 0.000 0.842 310 D CB 0.349 41.091 40.800 -0.097 0.000 0.948 310 D HN 0.547 nan 8.370 nan 0.000 0.472 311 A N -1.297 121.525 122.820 0.005 0.000 2.469 311 A HA 0.526 4.839 4.320 -0.011 0.000 0.299 311 A C -1.242 176.500 177.584 0.264 0.000 1.098 311 A CA -0.808 51.281 52.037 0.087 0.000 0.737 311 A CB 0.442 19.398 19.000 -0.074 0.000 1.312 311 A HN 0.191 nan 8.150 nan 0.000 0.414 312 W N 0.701 122.130 121.300 0.215 0.000 2.079 312 W HA 0.251 4.906 4.660 -0.010 0.000 0.354 312 W C 0.765 177.432 176.519 0.247 0.000 1.302 312 W CA 0.816 58.309 57.345 0.246 0.000 1.281 312 W CB 0.447 30.090 29.460 0.305 0.000 1.165 312 W HN 0.675 nan 8.180 nan 0.000 0.603 313 D N 1.270 121.907 120.400 0.395 0.000 2.417 313 D HA -0.073 4.561 4.640 -0.011 0.000 0.250 313 D C 0.962 177.396 176.300 0.223 0.000 1.166 313 D CA 0.118 54.257 54.000 0.233 0.000 0.881 313 D CB 1.679 42.573 40.800 0.156 0.000 1.164 313 D HN 0.280 nan 8.370 nan 0.000 0.467 314 V N 5.106 124.987 119.914 -0.054 0.000 2.407 314 V HA -0.214 3.899 4.120 -0.011 0.000 0.248 314 V C 2.467 178.437 176.094 -0.207 0.000 1.055 314 V CA 2.099 64.148 62.300 -0.418 0.000 1.049 314 V CB -0.346 30.908 31.823 -0.947 0.000 0.662 314 V HN 0.642 nan 8.190 nan 0.000 0.455 315 K N -0.917 119.432 120.400 -0.084 0.000 2.057 315 K HA -0.158 4.156 4.320 -0.011 0.000 0.207 315 K C 2.148 178.788 176.600 0.067 0.000 1.049 315 K CA 2.045 58.319 56.287 -0.021 0.000 0.931 315 K CB -0.202 32.304 32.500 0.011 0.000 0.714 315 K HN 0.469 nan 8.250 nan 0.000 0.440 316 M N 0.333 120.034 119.600 0.169 0.000 2.175 316 M HA -0.139 4.335 4.480 -0.011 0.000 0.264 316 M C 2.131 178.601 176.300 0.284 0.000 1.063 316 M CA 0.885 56.368 55.300 0.305 0.000 1.119 316 M CB -0.204 32.686 32.600 0.482 0.000 1.377 316 M HN 0.171 nan 8.290 nan 0.000 0.415 317 L N 0.644 121.974 121.223 0.178 0.000 2.046 317 L HA -0.146 4.187 4.340 -0.011 0.000 0.208 317 L C 2.160 178.891 176.870 -0.232 0.000 1.077 317 L CA 1.607 56.248 54.840 -0.332 0.000 0.747 317 L CB -0.709 41.143 42.059 -0.345 0.000 0.896 317 L HN 0.197 nan 8.230 nan 0.000 0.432 318 L N -0.278 120.862 121.223 -0.138 0.000 2.083 318 L HA -0.193 4.141 4.340 -0.011 0.000 0.209 318 L C 2.475 179.392 176.870 0.080 0.000 1.083 318 L CA 2.002 56.785 54.840 -0.094 0.000 0.752 318 L CB -0.718 41.185 42.059 -0.260 0.000 0.899 318 L HN 0.539 nan 8.230 nan 0.000 0.433 319 E N -1.351 118.918 120.200 0.115 0.000 2.106 319 E HA -0.286 4.058 4.350 -0.011 0.000 0.192 319 E C 2.145 178.800 176.600 0.093 0.000 0.984 319 E CA 0.981 57.465 56.400 0.139 0.000 0.806 319 E CB -0.009 29.760 29.700 0.114 0.000 0.750 319 E HN 0.550 nan 8.360 nan 0.000 0.458 320 Q N -0.084 119.747 119.800 0.051 0.000 2.079 320 Q HA -0.171 4.162 4.340 -0.011 0.000 0.200 320 Q C 1.795 177.827 176.000 0.053 0.000 0.974 320 Q CA 1.657 57.488 55.803 0.046 0.000 0.840 320 Q CB -0.518 28.200 28.738 -0.034 0.000 0.898 320 Q HN 0.385 nan 8.270 nan 0.000 0.430 321 F N 0.368 120.175 119.950 -0.238 0.000 2.069 321 F HA -0.214 4.306 4.527 -0.011 0.000 0.298 321 F C 2.110 177.737 175.800 -0.288 0.000 1.113 321 F CA 2.018 59.715 58.000 -0.506 0.000 1.214 321 F CB -0.810 37.820 39.000 -0.616 0.000 0.978 321 F HN 0.046 nan 8.300 nan 0.000 0.474 322 S N 0.419 115.977 115.700 -0.236 0.000 2.370 322 S HA -0.243 4.221 4.470 -0.011 0.000 0.226 322 S C 1.866 176.379 174.600 -0.144 0.000 1.033 322 S CA 1.546 59.617 58.200 -0.215 0.000 1.011 322 S CB -1.036 62.181 63.200 0.029 0.000 0.852 322 S HN 0.564 nan 8.310 nan 0.000 0.457 323 F N 2.704 122.559 119.950 -0.159 0.000 2.084 323 F HA -0.147 4.374 4.527 -0.010 0.000 0.296 323 F C 1.958 177.693 175.800 -0.107 0.000 1.111 323 F CA 1.620 59.552 58.000 -0.114 0.000 1.224 323 F CB -0.346 38.607 39.000 -0.078 0.000 0.991 323 F HN 0.068 nan 8.300 nan 0.000 0.471 324 D N 0.428 120.840 120.400 0.019 0.000 2.144 324 D HA -0.159 4.475 4.640 -0.011 0.000 0.199 324 D C 1.977 178.203 176.300 -0.125 0.000 0.984 324 D CA 1.375 55.362 54.000 -0.023 0.000 0.834 324 D CB -0.272 40.584 40.800 0.092 0.000 0.955 324 D HN 0.348 nan 8.370 nan 0.000 0.465 325 I N 0.442 120.825 120.570 -0.311 0.000 3.793 325 I HA 0.098 4.262 4.170 -0.011 0.000 0.315 325 I C 1.885 177.850 176.117 -0.252 0.000 1.275 325 I CA -0.085 61.013 61.300 -0.336 0.000 1.214 325 I CB -0.170 37.383 38.000 -0.745 0.000 1.018 325 I HN -0.169 nan 8.210 nan 0.000 0.439 326 A N 0.135 122.833 122.820 -0.203 0.000 1.903 326 A HA -0.328 3.985 4.320 -0.011 0.000 0.219 326 A C 2.318 179.880 177.584 -0.036 0.000 1.191 326 A CA 2.348 54.372 52.037 -0.022 0.000 0.638 326 A CB -0.748 18.230 19.000 -0.037 0.000 0.823 326 A HN 0.562 nan 8.150 nan 0.000 0.451 327 E N -0.541 119.609 120.200 -0.083 0.000 2.085 327 E HA -0.236 4.108 4.350 -0.011 0.000 0.194 327 E C 2.009 178.531 176.600 -0.130 0.000 0.994 327 E CA 1.531 57.880 56.400 -0.086 0.000 0.801 327 E CB -0.126 29.537 29.700 -0.063 0.000 0.743 327 E HN 0.785 nan 8.360 nan 0.000 0.453 328 E N -0.199 119.929 120.200 -0.119 0.000 2.072 328 E HA -0.113 4.231 4.350 -0.011 0.000 0.190 328 E C 2.041 178.543 176.600 -0.163 0.000 0.982 328 E CA 0.631 56.964 56.400 -0.111 0.000 0.803 328 E CB -0.068 29.595 29.700 -0.062 0.000 0.755 328 E HN 0.299 nan 8.360 nan 0.000 0.453 329 A N 1.739 124.434 122.820 -0.208 0.000 1.978 329 A HA -0.212 4.102 4.320 -0.011 0.000 0.220 329 A C 2.316 179.644 177.584 -0.427 0.000 1.170 329 A CA 1.833 53.728 52.037 -0.236 0.000 0.636 329 A CB -0.697 18.199 19.000 -0.174 0.000 0.810 329 A HN 0.326 nan 8.150 nan 0.000 0.448 330 S N -0.337 114.920 115.700 -0.738 0.000 2.465 330 S HA -0.142 4.322 4.470 -0.011 0.000 0.241 330 S C 1.427 175.757 174.600 -0.449 0.000 1.000 330 S CA 1.596 59.178 58.200 -1.030 0.000 0.964 330 S CB -0.274 62.425 63.200 -0.836 0.000 0.763 330 S HN 0.658 nan 8.310 nan 0.000 0.512 331 K N 0.665 120.898 120.400 -0.278 0.000 2.358 331 K HA 0.294 4.607 4.320 -0.011 0.000 0.200 331 K C -0.014 176.524 176.600 -0.103 0.000 1.030 331 K CA 0.119 56.314 56.287 -0.153 0.000 1.097 331 K CB 1.195 33.627 32.500 -0.113 0.000 0.862 331 K HN 0.472 nan 8.250 nan 0.000 0.534 332 V N -3.252 116.596 119.914 -0.109 0.000 3.001 332 V HA 0.227 4.341 4.120 -0.011 0.000 0.314 332 V C 1.243 177.313 176.094 -0.040 0.000 1.099 332 V CA -1.338 60.928 62.300 -0.057 0.000 0.989 332 V CB 1.285 33.086 31.823 -0.036 0.000 1.040 332 V HN 0.135 nan 8.190 nan 0.000 0.434 333 c N 2.129 120.719 118.600 -0.016 0.000 2.436 333 c HA 0.217 4.781 4.570 -0.011 0.000 0.277 333 c C 0.712 174.801 174.090 -0.002 0.000 1.241 333 c CA 1.001 57.330 56.329 -0.000 0.000 1.721 333 c CB -1.246 41.244 42.510 -0.032 0.000 2.043 333 c HN 0.714 nan 8.230 nan 0.000 0.472 334 L N -0.300 120.926 121.223 0.004 0.000 2.424 334 L HA 0.646 4.980 4.340 -0.011 0.000 0.258 334 L C -0.589 176.325 176.870 0.074 0.000 0.995 334 L CA -0.379 54.490 54.840 0.047 0.000 0.821 334 L CB 1.823 43.920 42.059 0.064 0.000 1.383 334 L HN 0.184 nan 8.230 nan 0.000 0.410 335 A N 0.484 123.371 122.820 0.112 0.000 2.331 335 A HA 0.729 5.043 4.320 -0.011 0.000 0.320 335 A C -1.604 176.151 177.584 0.285 0.000 1.138 335 A CA -0.308 51.830 52.037 0.168 0.000 0.790 335 A CB 0.915 19.953 19.000 0.063 0.000 1.206 335 A HN 0.804 nan 8.150 nan 0.000 0.470 336 H N 1.200 120.368 119.070 0.164 0.000 2.667 336 H HA 0.574 5.123 4.556 -0.011 0.000 0.353 336 H C -1.285 173.905 175.328 -0.231 0.000 1.072 336 H CA -0.494 55.527 56.048 -0.046 0.000 1.214 336 H CB 1.454 31.149 29.762 -0.111 0.000 1.600 336 H HN 0.663 nan 8.280 nan 0.000 0.527 337 L N 5.418 126.106 121.223 -0.891 0.000 2.275 337 L HA 0.437 4.771 4.340 -0.011 0.000 0.288 337 L C -1.660 174.791 176.870 -0.700 0.000 1.046 337 L CA -0.025 54.241 54.840 -0.957 0.000 0.805 337 L CB 0.005 41.008 42.059 -1.760 0.000 1.193 337 L HN 0.518 nan 8.230 nan 0.000 0.426 338 F N 3.924 123.707 119.950 -0.278 0.000 2.411 338 F HA 0.625 5.146 4.527 -0.011 0.000 0.352 338 F C 0.652 176.366 175.800 -0.144 0.000 1.123 338 F CA -0.145 57.679 58.000 -0.294 0.000 1.044 338 F CB 1.946 40.502 39.000 -0.740 0.000 1.135 338 F HN 0.567 nan 8.300 nan 0.000 0.461 339 T N 2.253 116.926 114.554 0.198 0.000 2.831 339 T HA 0.467 4.810 4.350 -0.011 0.000 0.287 339 T C -2.072 172.874 174.700 0.409 0.000 1.070 339 T CA -0.486 61.779 62.100 0.276 0.000 1.010 339 T CB 1.117 70.041 68.868 0.093 0.000 1.264 339 T HN 0.423 nan 8.240 nan 0.000 0.532 340 Y N 2.460 122.832 120.300 0.120 0.000 2.609 340 Y HA 0.461 5.005 4.550 -0.011 0.000 0.350 340 Y C -0.850 174.976 175.900 -0.124 0.000 1.050 340 Y CA -0.465 57.647 58.100 0.021 0.000 1.290 340 Y CB 0.384 38.879 38.460 0.057 0.000 1.094 340 Y HN 0.667 nan 8.280 nan 0.000 0.583 341 Q N 2.023 121.545 119.800 -0.463 0.000 2.353 341 Q HA 0.307 4.641 4.340 -0.011 0.000 0.275 341 Q C -1.888 173.639 176.000 -0.788 0.000 1.029 341 Q CA -1.095 54.375 55.803 -0.555 0.000 0.848 341 Q CB 2.217 30.710 28.738 -0.408 0.000 1.390 341 Q HN 0.345 nan 8.270 nan 0.000 0.401 342 D N 2.422 122.486 120.400 -0.560 0.000 2.494 342 D HA 0.249 4.882 4.640 -0.011 0.000 0.217 342 D C -0.967 175.139 176.300 -0.322 0.000 1.153 342 D CA -0.290 53.444 54.000 -0.445 0.000 0.954 342 D CB -0.134 40.471 40.800 -0.325 0.000 1.034 342 D HN 0.263 nan 8.370 nan 0.000 0.518 343 F N 1.580 121.448 119.950 -0.137 0.000 2.553 343 F HA 0.079 4.600 4.527 -0.010 0.000 0.356 343 F C 1.512 177.227 175.800 -0.141 0.000 1.142 343 F CA -0.253 57.690 58.000 -0.094 0.000 1.322 343 F CB 0.259 39.220 39.000 -0.066 0.000 1.126 343 F HN 0.168 nan 8.300 nan 0.000 0.599 344 D N 2.307 122.775 120.400 0.114 0.000 2.400 344 D HA 0.078 4.712 4.640 -0.011 0.000 0.238 344 D C 0.737 177.034 176.300 -0.006 0.000 1.157 344 D CA 0.387 54.396 54.000 0.015 0.000 0.889 344 D CB 0.289 41.111 40.800 0.035 0.000 1.199 344 D HN 0.546 nan 8.370 nan 0.000 0.436 345 M N 0.418 120.006 119.600 -0.021 0.000 2.461 345 M HA -0.244 4.230 4.480 -0.011 0.000 0.203 345 M C 0.909 177.233 176.300 0.040 0.000 0.428 345 M CA 0.824 56.147 55.300 0.038 0.000 0.509 345 M CB -1.784 30.845 32.600 0.049 0.000 1.851 345 M HN 0.778 nan 8.290 nan 0.000 0.834 346 G N -1.083 107.648 108.800 -0.114 0.000 2.153 346 G HA2 -0.269 3.684 3.960 -0.011 0.000 0.252 346 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.252 346 G C 0.084 174.989 174.900 0.008 0.000 0.994 346 G CA 0.501 45.567 45.100 -0.056 0.000 0.698 346 G HN 0.557 nan 8.290 nan 0.000 0.521 347 T N 0.260 114.826 114.554 0.021 0.000 2.916 347 T HA 0.433 4.777 4.350 -0.011 0.000 0.303 347 T C 1.630 176.421 174.700 0.151 0.000 1.025 347 T CA 0.553 62.688 62.100 0.057 0.000 1.142 347 T CB 1.111 69.987 68.868 0.013 0.000 0.947 347 T HN 0.234 nan 8.240 nan 0.000 0.544 348 L N 2.213 123.512 121.223 0.126 0.000 2.642 348 L HA 0.472 4.806 4.340 -0.011 0.000 0.233 348 L C 1.277 178.271 176.870 0.206 0.000 1.077 348 L CA 0.068 55.018 54.840 0.183 0.000 0.879 348 L CB 0.300 42.426 42.059 0.111 0.000 1.151 348 L HN 0.778 nan 8.230 nan 0.000 0.495 349 G N -0.710 108.144 108.800 0.090 0.000 2.600 349 G HA2 0.631 4.585 3.960 -0.011 0.000 0.293 349 G HA3 0.631 4.585 3.960 -0.011 0.000 0.293 349 G C -2.406 172.452 174.900 -0.071 0.000 1.408 349 G CA -0.353 44.760 45.100 0.022 0.000 0.782 349 G HN -0.200 nan 8.290 nan 0.000 0.482 350 L N -0.731 120.417 121.223 -0.126 0.000 2.556 350 L HA 0.894 5.227 4.340 -0.011 0.000 0.257 350 L C -0.724 176.011 176.870 -0.226 0.000 0.955 350 L CA 0.051 54.787 54.840 -0.173 0.000 0.850 350 L CB 2.011 43.889 42.059 -0.301 0.000 1.398 350 L HN 1.781 nan 8.230 nan 0.000 0.412 351 A N 2.004 124.680 122.820 -0.241 0.000 2.605 351 A HA 0.722 5.035 4.320 -0.011 0.000 0.294 351 A C -2.138 175.267 177.584 -0.298 0.000 1.062 351 A CA -0.485 51.391 52.037 -0.268 0.000 0.682 351 A CB 0.849 19.877 19.000 0.047 0.000 1.278 351 A HN 0.483 nan 8.150 nan 0.000 0.410 352 Y N 0.207 120.499 120.300 -0.013 0.000 2.354 352 Y HA 0.588 5.132 4.550 -0.011 0.000 0.322 352 Y C 1.556 177.450 175.900 -0.009 0.000 1.253 352 Y CA 0.627 58.697 58.100 -0.051 0.000 1.272 352 Y CB 1.567 39.983 38.460 -0.074 0.000 1.255 352 Y HN 1.613 nan 8.280 nan 0.000 0.500 353 G N -0.214 108.674 108.800 0.147 0.000 2.336 353 G HA2 -0.159 3.795 3.960 -0.011 0.000 0.194 353 G HA3 -0.159 3.795 3.960 -0.011 0.000 0.194 353 G C 0.826 175.761 174.900 0.059 0.000 0.999 353 G CA -0.085 45.071 45.100 0.094 0.000 0.669 353 G HN 1.218 nan 8.290 nan 0.000 0.482 354 G N 0.204 109.019 108.800 0.026 0.000 3.735 354 G HA2 0.560 4.514 3.960 -0.011 0.000 0.283 354 G HA3 0.560 4.514 3.960 -0.011 0.000 0.283 354 G C 0.247 175.088 174.900 -0.098 0.000 1.007 354 G CA 1.317 46.423 45.100 0.010 0.000 0.821 354 G HN 1.593 nan 8.290 nan 0.000 0.505 355 S N -0.030 115.615 115.700 -0.093 0.000 2.538 355 S HA 0.626 5.090 4.470 -0.011 0.000 0.288 355 S C -2.074 172.496 174.600 -0.050 0.000 1.108 355 S CA -1.281 56.865 58.200 -0.091 0.000 0.971 355 S CB 3.172 66.303 63.200 -0.115 0.000 1.041 355 S HN -0.080 nan 8.310 nan 0.000 0.483 356 P HA 0.123 nan 4.420 nan 0.000 0.241 356 P C -0.110 177.164 177.300 -0.043 0.000 1.191 356 P CA 0.423 63.497 63.100 -0.042 0.000 0.771 356 P CB 0.191 31.875 31.700 -0.027 0.000 0.929 357 R N -1.000 119.473 120.500 -0.045 0.000 2.831 357 R HA 0.616 4.950 4.340 -0.011 0.000 0.266 357 R C -0.402 175.880 176.300 -0.030 0.000 1.051 357 R CA -1.010 55.069 56.100 -0.034 0.000 0.943 357 R CB 1.002 31.284 30.300 -0.030 0.000 1.228 357 R HN -0.094 nan 8.270 nan 0.000 0.467 358 A N 0.831 123.644 122.820 -0.011 0.000 2.547 358 A HA 0.056 4.370 4.320 -0.011 0.000 0.233 358 A C 0.054 177.628 177.584 -0.017 0.000 1.067 358 A CA 0.675 52.714 52.037 0.002 0.000 0.763 358 A CB -0.515 18.493 19.000 0.012 0.000 1.007 358 A HN 0.831 nan 8.150 nan 0.000 0.506 359 N N -0.727 117.966 118.700 -0.011 0.000 2.721 359 N HA -0.202 4.532 4.740 -0.011 0.000 0.249 359 N C 0.249 175.723 175.510 -0.060 0.000 1.072 359 N CA 0.816 53.846 53.050 -0.032 0.000 0.710 359 N CB -1.624 36.837 38.487 -0.043 0.000 0.993 359 N HN 1.054 nan 8.380 nan 0.000 0.547 360 S N -1.152 114.514 115.700 -0.056 0.000 2.652 360 S HA 0.263 4.727 4.470 -0.011 0.000 0.267 360 S C 0.254 174.811 174.600 -0.072 0.000 1.201 360 S CA -0.680 57.456 58.200 -0.107 0.000 0.996 360 S CB 0.636 63.791 63.200 -0.074 0.000 1.054 360 S HN 0.313 nan 8.310 nan 0.000 0.561 361 H N 0.010 119.068 119.070 -0.020 0.000 2.871 361 H HA 0.502 5.051 4.556 -0.012 0.000 0.355 361 H C 1.172 176.434 175.328 -0.111 0.000 1.092 361 H CA 1.161 57.195 56.048 -0.023 0.000 1.420 361 H CB -0.027 29.680 29.762 -0.091 0.000 1.400 361 H HN 1.135 nan 8.280 nan 0.000 0.604 362 G N 0.353 109.197 108.800 0.073 0.000 2.655 362 G HA2 0.318 4.272 3.960 -0.011 0.000 0.680 362 G HA3 0.318 4.272 3.960 -0.011 0.000 0.680 362 G C 0.096 175.058 174.900 0.104 0.000 1.302 362 G CA -0.535 44.577 45.100 0.020 0.000 0.872 362 G HN 1.394 nan 8.290 nan 0.000 0.540 363 G N -2.373 106.506 108.800 0.132 0.000 2.615 363 G HA2 0.350 4.304 3.960 -0.011 0.000 0.218 363 G HA3 0.350 4.304 3.960 -0.011 0.000 0.218 363 G C 1.002 175.926 174.900 0.040 0.000 1.339 363 G CA 1.446 46.598 45.100 0.086 0.000 0.884 363 G HN 2.653 nan 8.290 nan 0.000 0.559 364 V N -2.209 117.665 119.914 -0.066 0.000 2.752 364 V HA 0.326 4.440 4.120 -0.011 0.000 0.306 364 V C 1.249 177.345 176.094 0.003 0.000 1.099 364 V CA 0.215 62.460 62.300 -0.090 0.000 1.240 364 V CB -0.691 30.987 31.823 -0.241 0.000 0.887 364 V HN 2.557 nan 8.190 nan 0.000 0.499 365 c N 4.435 123.059 118.600 0.040 0.000 0.177 365 c HA -0.040 4.523 4.570 -0.011 0.000 0.020 365 c C -1.789 172.344 174.090 0.072 0.000 0.172 365 c CA -0.331 56.028 56.329 0.051 0.000 0.519 365 c CB -1.533 40.994 42.510 0.028 0.000 3.210 365 c HN 1.144 nan 8.230 nan 0.000 1.117 366 P HA 0.262 nan 4.420 nan 0.000 0.271 366 P C -0.624 176.798 177.300 0.204 0.000 1.380 366 P CA 0.595 63.755 63.100 0.100 0.000 0.992 366 P CB 0.465 32.083 31.700 -0.138 0.000 1.230 367 K N 3.135 123.691 120.400 0.260 0.000 2.235 367 K HA 0.584 4.898 4.320 -0.011 0.000 0.266 367 K C -0.343 176.251 176.600 -0.010 0.000 0.980 367 K CA -0.832 55.508 56.287 0.088 0.000 0.849 367 K CB 1.147 33.628 32.500 -0.033 0.000 1.098 367 K HN 0.322 nan 8.250 nan 0.000 0.445 368 A N 4.139 126.871 122.820 -0.147 0.000 2.477 368 A HA 0.223 4.536 4.320 -0.011 0.000 0.246 368 A C -1.284 175.945 177.584 -0.592 0.000 1.078 368 A CA 0.163 51.907 52.037 -0.488 0.000 0.770 368 A CB -0.183 18.639 19.000 -0.297 0.000 1.011 368 A HN 0.719 nan 8.150 nan 0.000 0.494 369 Y N 0.938 121.004 120.300 -0.391 0.000 2.326 369 Y HA 0.322 4.866 4.550 -0.009 0.000 0.329 369 Y C -0.346 175.425 175.900 -0.214 0.000 0.973 369 Y CA -0.403 57.539 58.100 -0.263 0.000 1.162 369 Y CB 1.352 39.641 38.460 -0.286 0.000 1.147 369 Y HN 0.693 nan 8.280 nan 0.000 0.456 370 Y N 2.903 123.142 120.300 -0.101 0.000 2.465 370 Y HA 0.192 4.735 4.550 -0.011 0.000 0.331 370 Y C 0.458 176.334 175.900 -0.039 0.000 1.102 370 Y CA 0.119 58.170 58.100 -0.082 0.000 1.358 370 Y CB 0.806 39.221 38.460 -0.076 0.000 1.213 370 Y HN 0.519 nan 8.280 nan 0.000 0.525 371 S N 8.538 123.860 115.700 -0.629 0.000 2.404 371 S HA 0.326 4.789 4.470 -0.011 0.000 0.309 371 S C -1.823 172.448 174.600 -0.548 0.000 1.076 371 S CA -1.657 56.301 58.200 -0.404 0.000 1.095 371 S CB 0.783 63.857 63.200 -0.211 0.000 0.972 371 S HN 0.635 nan 8.310 nan 0.000 0.484 372 P HA -0.098 nan 4.420 nan 0.000 0.215 372 P C 1.519 178.791 177.300 -0.047 0.000 1.153 372 P CA 0.650 63.740 63.100 -0.016 0.000 0.853 372 P CB 0.099 31.858 31.700 0.099 0.000 0.788 373 V N -0.016 119.856 119.914 -0.069 0.000 2.343 373 V HA -0.156 3.958 4.120 -0.011 0.000 0.247 373 V C 2.525 178.563 176.094 -0.093 0.000 1.051 373 V CA 2.552 64.810 62.300 -0.070 0.000 1.036 373 V CB -1.771 30.004 31.823 -0.080 0.000 0.654 373 V HN 0.185 nan 8.190 nan 0.000 0.451 374 G N -1.225 107.516 108.800 -0.098 0.000 2.484 374 G HA2 -0.139 3.814 3.960 -0.011 0.000 0.218 374 G HA3 -0.139 3.814 3.960 -0.011 0.000 0.218 374 G C 0.880 175.840 174.900 0.100 0.000 1.130 374 G CA 0.403 45.541 45.100 0.063 0.000 0.784 374 G HN 0.420 nan 8.290 nan 0.000 0.543 375 K N -0.663 119.677 120.400 -0.100 0.000 3.069 375 K HA -0.202 4.112 4.320 -0.011 0.000 0.267 375 K C 0.269 176.855 176.600 -0.024 0.000 1.082 375 K CA 1.730 58.006 56.287 -0.020 0.000 0.782 375 K CB -2.000 30.555 32.500 0.092 0.000 1.230 375 K HN 0.829 nan 8.250 nan 0.000 0.488 376 K N -1.758 118.466 120.400 -0.293 0.000 2.615 376 K HA 0.377 4.691 4.320 -0.011 0.000 0.291 376 K C -1.049 175.378 176.600 -0.289 0.000 1.017 376 K CA -1.054 55.155 56.287 -0.131 0.000 0.882 376 K CB 0.798 33.250 32.500 -0.079 0.000 1.522 376 K HN -0.181 nan 8.250 nan 0.000 0.412 377 N N 0.889 119.525 118.700 -0.106 0.000 2.520 377 N HA 0.311 5.045 4.740 -0.011 0.000 0.273 377 N C -0.405 174.914 175.510 -0.317 0.000 1.155 377 N CA -0.198 52.735 53.050 -0.195 0.000 0.967 377 N CB 0.449 38.841 38.487 -0.158 0.000 1.092 377 N HN 0.564 nan 8.380 nan 0.000 0.457 378 I N -0.826 119.500 120.570 -0.407 0.000 3.170 378 I HA 0.614 4.778 4.170 -0.011 0.000 0.312 378 I C -1.185 174.524 176.117 -0.681 0.000 1.085 378 I CA -0.822 60.258 61.300 -0.368 0.000 0.999 378 I CB 1.026 38.930 38.000 -0.161 0.000 1.233 378 I HN 0.221 nan 8.210 nan 0.000 0.467 379 Y N 1.486 121.768 120.300 -0.030 0.000 2.462 379 Y HA 0.633 5.176 4.550 -0.013 0.000 0.346 379 Y C 0.043 175.933 175.900 -0.016 0.000 0.976 379 Y CA -0.782 57.335 58.100 0.028 0.000 1.044 379 Y CB 1.983 40.439 38.460 -0.007 0.000 1.230 379 Y HN 0.412 nan 8.280 nan 0.000 0.455 380 L N 2.650 123.924 121.223 0.083 0.000 2.872 380 L HA 0.169 4.503 4.340 -0.011 0.000 0.245 380 L C 0.518 177.499 176.870 0.185 0.000 1.211 380 L CA -0.127 54.681 54.840 -0.053 0.000 1.013 380 L CB -0.229 41.496 42.059 -0.556 0.000 1.326 380 L HN 0.614 nan 8.230 nan 0.000 0.525 381 N N 0.073 118.891 118.700 0.197 0.000 2.843 381 N HA 0.008 4.741 4.740 -0.011 0.000 0.284 381 N C -0.185 175.418 175.510 0.156 0.000 1.274 381 N CA -0.072 53.073 53.050 0.157 0.000 1.045 381 N CB -0.045 38.511 38.487 0.114 0.000 1.370 381 N HN 0.232 nan 8.380 nan 0.000 0.525 382 S N -2.261 113.567 115.700 0.213 0.000 2.632 382 S HA 0.950 5.414 4.470 -0.011 0.000 0.289 382 S C -0.131 174.481 174.600 0.020 0.000 1.115 382 S CA -0.614 57.684 58.200 0.163 0.000 0.889 382 S CB 2.237 65.550 63.200 0.189 0.000 1.116 382 S HN 0.437 nan 8.310 nan 0.000 0.486 383 G N -0.202 108.542 108.800 -0.093 0.000 2.649 383 G HA2 0.679 4.633 3.960 -0.011 0.000 0.290 383 G HA3 0.679 4.633 3.960 -0.011 0.000 0.290 383 G C -1.793 172.560 174.900 -0.911 0.000 1.426 383 G CA -0.587 44.300 45.100 -0.355 0.000 0.794 383 G HN 1.505 nan 8.290 nan 0.000 0.483 384 L N -2.694 118.009 121.223 -0.867 0.000 2.469 384 L HA 0.978 5.312 4.340 -0.011 0.000 0.256 384 L C -0.595 176.002 176.870 -0.454 0.000 1.006 384 L CA -0.781 53.508 54.840 -0.918 0.000 0.832 384 L CB 1.899 43.588 42.059 -0.617 0.000 1.421 384 L HN 0.483 nan 8.230 nan 0.000 0.410 385 T N 0.680 115.036 114.554 -0.331 0.000 2.921 385 T HA 0.631 4.975 4.350 -0.011 0.000 0.297 385 T C -0.974 173.781 174.700 0.091 0.000 1.013 385 T CA -0.512 61.584 62.100 -0.008 0.000 0.990 385 T CB 1.669 70.553 68.868 0.027 0.000 1.023 385 T HN 0.833 nan 8.240 nan 0.000 0.447 386 S N 1.009 116.829 115.700 0.200 0.000 2.501 386 S HA 0.525 4.989 4.470 -0.011 0.000 0.301 386 S C 1.030 175.734 174.600 0.175 0.000 1.096 386 S CA -0.529 57.764 58.200 0.156 0.000 1.063 386 S CB 0.930 64.117 63.200 -0.021 0.000 1.042 386 S HN 0.841 nan 8.310 nan 0.000 0.494 387 T N 0.953 115.640 114.554 0.222 0.000 3.186 387 T HA 0.356 4.699 4.350 -0.011 0.000 0.257 387 T C 0.162 174.867 174.700 0.009 0.000 1.029 387 T CA -0.269 61.971 62.100 0.233 0.000 0.916 387 T CB -0.275 68.830 68.868 0.395 0.000 1.041 387 T HN 0.462 nan 8.240 nan 0.000 0.562 388 K N 1.155 121.355 120.400 -0.332 0.000 2.345 388 K HA 0.570 4.883 4.320 -0.011 0.000 0.255 388 K C -1.672 174.725 176.600 -0.338 0.000 0.934 388 K CA -0.722 55.208 56.287 -0.595 0.000 0.801 388 K CB 1.163 32.849 32.500 -1.357 0.000 1.137 388 K HN 0.134 nan 8.250 nan 0.000 0.424 389 N N 2.353 120.930 118.700 -0.205 0.000 2.371 389 N HA 0.214 4.948 4.740 -0.011 0.000 0.280 389 N C -1.652 173.831 175.510 -0.045 0.000 1.084 389 N CA -0.259 52.696 53.050 -0.159 0.000 0.892 389 N CB 0.545 39.013 38.487 -0.032 0.000 1.653 389 N HN 0.598 nan 8.380 nan 0.000 0.480 390 Y N 1.781 122.043 120.300 -0.063 0.000 3.108 390 Y HA -0.191 4.352 4.550 -0.011 0.000 0.208 390 Y C 1.472 177.340 175.900 -0.052 0.000 1.245 390 Y CA 1.591 59.664 58.100 -0.044 0.000 1.171 390 Y CB -1.619 36.828 38.460 -0.021 0.000 1.331 390 Y HN 0.947 nan 8.280 nan 0.000 0.534 391 G N -1.086 107.705 108.800 -0.015 0.000 2.153 391 G HA2 -0.217 3.737 3.960 -0.011 0.000 0.252 391 G HA3 -0.217 3.737 3.960 -0.011 0.000 0.252 391 G C -0.006 174.882 174.900 -0.019 0.000 0.994 391 G CA 0.572 45.651 45.100 -0.035 0.000 0.698 391 G HN 0.509 nan 8.290 nan 0.000 0.521 392 K N -0.971 119.421 120.400 -0.014 0.000 2.482 392 K HA 0.736 5.049 4.320 -0.011 0.000 0.257 392 K C 0.119 176.741 176.600 0.036 0.000 0.969 392 K CA -0.293 56.013 56.287 0.031 0.000 0.842 392 K CB 1.497 34.029 32.500 0.052 0.000 1.359 392 K HN 0.388 nan 8.250 nan 0.000 0.441 393 T N 2.213 116.843 114.554 0.127 0.000 2.870 393 T HA 0.293 4.637 4.350 -0.011 0.000 0.300 393 T C 0.859 175.633 174.700 0.124 0.000 0.989 393 T CA -0.312 61.902 62.100 0.189 0.000 1.139 393 T CB -0.419 68.573 68.868 0.207 0.000 0.920 393 T HN 0.565 nan 8.240 nan 0.000 0.537 394 I N 1.312 121.958 120.570 0.126 0.000 2.945 394 I HA 0.415 4.579 4.170 -0.011 0.000 0.292 394 I C 0.191 176.391 176.117 0.139 0.000 1.093 394 I CA -0.982 60.390 61.300 0.120 0.000 1.336 394 I CB 0.371 38.443 38.000 0.121 0.000 1.435 394 I HN 0.434 nan 8.210 nan 0.000 0.593 395 L N 2.682 123.974 121.223 0.115 0.000 2.467 395 L HA 0.053 4.386 4.340 -0.011 0.000 0.270 395 L C 1.996 178.951 176.870 0.141 0.000 1.205 395 L CA 0.189 55.094 54.840 0.109 0.000 0.828 395 L CB 0.928 43.031 42.059 0.073 0.000 1.101 395 L HN 0.914 nan 8.230 nan 0.000 0.479 396 T N -1.489 113.143 114.554 0.131 0.000 2.833 396 T HA -0.199 4.145 4.350 -0.011 0.000 0.269 396 T C 1.591 176.341 174.700 0.084 0.000 1.054 396 T CA 1.349 63.522 62.100 0.122 0.000 1.135 396 T CB -0.216 68.672 68.868 0.033 0.000 0.869 396 T HN 0.748 nan 8.240 nan 0.000 0.466 397 K N 1.409 121.845 120.400 0.060 0.000 2.147 397 K HA -0.122 4.192 4.320 -0.011 0.000 0.205 397 K C 2.100 178.741 176.600 0.068 0.000 1.049 397 K CA 1.627 57.942 56.287 0.047 0.000 0.936 397 K CB -0.266 32.249 32.500 0.026 0.000 0.722 397 K HN 0.485 nan 8.250 nan 0.000 0.446 398 E N 0.981 121.233 120.200 0.087 0.000 2.046 398 E HA -0.110 4.233 4.350 -0.011 0.000 0.190 398 E C 2.245 178.927 176.600 0.136 0.000 0.982 398 E CA 0.949 57.409 56.400 0.100 0.000 0.800 398 E CB -0.173 29.587 29.700 0.100 0.000 0.756 398 E HN 0.496 nan 8.360 nan 0.000 0.449 399 A N 1.970 124.900 122.820 0.183 0.000 1.883 399 A HA -0.259 4.054 4.320 -0.011 0.000 0.217 399 A C 1.674 179.397 177.584 0.230 0.000 1.186 399 A CA 2.014 54.205 52.037 0.257 0.000 0.624 399 A CB -0.556 18.670 19.000 0.377 0.000 0.822 399 A HN 0.104 nan 8.150 nan 0.000 0.444 400 D N 0.135 120.632 120.400 0.162 0.000 2.116 400 D HA -0.151 4.483 4.640 -0.011 0.000 0.193 400 D C 1.863 178.245 176.300 0.137 0.000 0.998 400 D CA 1.204 55.283 54.000 0.131 0.000 0.836 400 D CB -0.414 40.430 40.800 0.075 0.000 0.951 400 D HN 0.471 nan 8.370 nan 0.000 0.449 401 L N 0.178 121.471 121.223 0.116 0.000 2.141 401 L HA -0.098 4.236 4.340 -0.011 0.000 0.209 401 L C 2.413 179.371 176.870 0.147 0.000 1.094 401 L CA 0.346 55.249 54.840 0.104 0.000 0.763 401 L CB -0.197 41.903 42.059 0.068 0.000 0.908 401 L HN -0.034 nan 8.230 nan 0.000 0.437 402 V N -0.452 119.558 119.914 0.161 0.000 2.270 402 V HA -0.267 3.847 4.120 -0.011 0.000 0.245 402 V C 2.547 178.778 176.094 0.228 0.000 1.043 402 V CA 2.391 64.800 62.300 0.182 0.000 1.014 402 V CB -0.788 31.142 31.823 0.179 0.000 0.645 402 V HN 0.456 nan 8.190 nan 0.000 0.447 403 T N -0.384 114.296 114.554 0.210 0.000 2.788 403 T HA -0.194 4.150 4.350 -0.011 0.000 0.268 403 T C 1.932 176.740 174.700 0.180 0.000 1.044 403 T CA 2.000 64.180 62.100 0.133 0.000 1.139 403 T CB -0.426 68.514 68.868 0.120 0.000 0.867 403 T HN 0.565 nan 8.240 nan 0.000 0.454 404 T N 0.698 115.389 114.554 0.229 0.000 2.652 404 T HA -0.163 4.181 4.350 -0.011 0.000 0.267 404 T C 1.775 176.666 174.700 0.318 0.000 1.039 404 T CA 1.752 64.037 62.100 0.309 0.000 1.153 404 T CB -0.498 68.472 68.868 0.170 0.000 0.863 404 T HN 0.586 nan 8.240 nan 0.000 0.428 405 H N 1.127 120.279 119.070 0.136 0.000 2.352 405 H HA -0.075 4.475 4.556 -0.009 0.000 0.299 405 H C 2.297 177.701 175.328 0.127 0.000 1.097 405 H CA 1.637 57.742 56.048 0.094 0.000 1.311 405 H CB 0.067 29.877 29.762 0.080 0.000 1.377 405 H HN 0.144 nan 8.280 nan 0.000 0.504 406 E N 0.553 120.949 120.200 0.327 0.000 2.051 406 E HA -0.132 4.211 4.350 -0.011 0.000 0.192 406 E C 2.569 179.351 176.600 0.303 0.000 0.991 406 E CA 0.957 57.556 56.400 0.332 0.000 0.799 406 E CB -0.427 29.499 29.700 0.377 0.000 0.748 406 E HN 0.542 nan 8.360 nan 0.000 0.449 407 L N 0.188 121.590 121.223 0.298 0.000 2.141 407 L HA -0.067 4.267 4.340 -0.011 0.000 0.209 407 L C 2.395 179.569 176.870 0.506 0.000 1.094 407 L CA 1.075 56.123 54.840 0.346 0.000 0.763 407 L CB -0.790 41.368 42.059 0.165 0.000 0.908 407 L HN 0.192 nan 8.230 nan 0.000 0.437 408 G N -0.849 108.236 108.800 0.475 0.000 2.446 408 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.217 408 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.217 408 G C 1.371 176.405 174.900 0.223 0.000 1.168 408 G CA 0.547 45.893 45.100 0.409 0.000 0.771 408 G HN 0.351 nan 8.290 nan 0.000 0.551 409 H N 0.587 119.746 119.070 0.148 0.000 2.353 409 H HA -0.023 4.526 4.556 -0.011 0.000 0.300 409 H C 2.577 177.978 175.328 0.122 0.000 1.090 409 H CA 1.316 57.408 56.048 0.073 0.000 1.327 409 H CB -0.461 29.309 29.762 0.013 0.000 1.383 409 H HN 0.450 nan 8.280 nan 0.000 0.508 410 N N -0.020 118.861 118.700 0.302 0.000 2.223 410 N HA -0.134 4.599 4.740 -0.011 0.000 0.185 410 N C 0.806 176.389 175.510 0.122 0.000 1.016 410 N CA 0.513 53.687 53.050 0.206 0.000 0.863 410 N CB -0.116 38.493 38.487 0.204 0.000 0.983 410 N HN 0.113 nan 8.380 nan 0.000 0.429 411 F N -0.145 119.855 119.950 0.083 0.000 2.804 411 F HA 0.211 4.732 4.527 -0.010 0.000 0.303 411 F C 1.745 177.520 175.800 -0.042 0.000 1.154 411 F CA 0.265 58.270 58.000 0.008 0.000 1.401 411 F CB 0.189 39.172 39.000 -0.029 0.000 1.106 411 F HN 0.057 nan 8.300 nan 0.000 0.568 412 G N -0.217 108.660 108.800 0.128 0.000 2.176 412 G HA2 -0.146 3.808 3.960 -0.011 0.000 0.232 412 G HA3 -0.146 3.808 3.960 -0.011 0.000 0.232 412 G C 0.418 175.365 174.900 0.079 0.000 0.986 412 G CA -0.198 44.942 45.100 0.067 0.000 0.643 412 G HN 0.606 nan 8.290 nan 0.000 0.522 413 A N 0.443 123.328 122.820 0.108 0.000 2.388 413 A HA 0.646 4.959 4.320 -0.011 0.000 0.257 413 A C 0.653 178.325 177.584 0.145 0.000 1.095 413 A CA 0.700 52.795 52.037 0.097 0.000 0.791 413 A CB 0.278 19.335 19.000 0.095 0.000 1.029 413 A HN 1.005 nan 8.150 nan 0.000 0.489 414 E N 1.554 121.813 120.200 0.098 0.000 2.446 414 E HA 0.443 4.786 4.350 -0.011 0.000 0.251 414 E C -0.728 175.919 176.600 0.080 0.000 1.087 414 E CA -0.788 55.651 56.400 0.065 0.000 0.937 414 E CB 0.262 29.971 29.700 0.016 0.000 1.254 414 E HN 0.777 nan 8.360 nan 0.000 0.479 415 H N -0.224 118.958 119.070 0.187 0.000 2.690 415 H HA 0.075 4.625 4.556 -0.010 0.000 0.365 415 H C -0.496 174.891 175.328 0.098 0.000 1.142 415 H CA -0.558 55.573 56.048 0.138 0.000 1.417 415 H CB 0.521 30.352 29.762 0.115 0.000 1.446 415 H HN 0.369 nan 8.280 nan 0.000 0.599 416 D N 3.185 123.743 120.400 0.264 0.000 2.424 416 D HA 0.044 4.678 4.640 -0.011 0.000 0.244 416 D C -2.171 174.216 176.300 0.145 0.000 1.134 416 D CA -1.175 52.953 54.000 0.213 0.000 0.881 416 D CB 0.683 41.667 40.800 0.307 0.000 1.191 416 D HN 0.326 nan 8.370 nan 0.000 0.445 417 P HA 0.003 nan 4.420 nan 0.000 0.267 417 P C 0.486 177.846 177.300 0.101 0.000 1.209 417 P CA -0.097 63.058 63.100 0.092 0.000 0.763 417 P CB 0.638 32.389 31.700 0.085 0.000 0.816 418 D N 3.863 124.287 120.400 0.040 0.000 2.268 418 D HA -0.217 4.417 4.640 -0.011 0.000 0.189 418 D C 1.707 178.099 176.300 0.153 0.000 1.010 418 D CA 2.484 56.514 54.000 0.051 0.000 0.862 418 D CB -0.489 40.316 40.800 0.009 0.000 0.943 418 D HN 0.514 nan 8.370 nan 0.000 0.451 419 G N -1.337 107.526 108.800 0.106 0.000 3.277 419 G HA2 0.179 4.133 3.960 -0.011 0.000 0.243 419 G HA3 0.179 4.133 3.960 -0.011 0.000 0.243 419 G C -0.047 174.905 174.900 0.087 0.000 1.107 419 G CA -0.375 44.781 45.100 0.094 0.000 0.771 419 G HN 0.291 nan 8.290 nan 0.000 0.544 420 L N 2.155 123.439 121.223 0.102 0.000 2.385 420 L HA 0.611 4.945 4.340 -0.011 0.000 0.285 420 L C 1.696 178.628 176.870 0.102 0.000 1.125 420 L CA -0.176 54.719 54.840 0.090 0.000 0.890 420 L CB 0.560 42.672 42.059 0.088 0.000 1.251 420 L HN 0.056 nan 8.230 nan 0.000 0.445 421 A N 3.027 125.893 122.820 0.076 0.000 1.958 421 A HA -0.230 4.084 4.320 -0.011 0.000 0.221 421 A C 2.155 179.790 177.584 0.085 0.000 1.178 421 A CA 2.066 54.143 52.037 0.066 0.000 0.642 421 A CB -0.858 18.167 19.000 0.041 0.000 0.816 421 A HN 0.823 nan 8.150 nan 0.000 0.453 422 E N -1.496 118.755 120.200 0.085 0.000 2.118 422 E HA -0.226 4.117 4.350 -0.011 0.000 0.195 422 E C 1.749 178.436 176.600 0.144 0.000 0.992 422 E CA 1.711 58.167 56.400 0.094 0.000 0.804 422 E CB -1.223 28.515 29.700 0.064 0.000 0.741 422 E HN 0.741 nan 8.360 nan 0.000 0.458 423 c N -0.898 117.799 118.600 0.161 0.000 3.038 423 c HA 0.768 5.332 4.570 -0.011 0.000 0.279 423 c C 1.196 175.489 174.090 0.338 0.000 1.276 423 c CA -0.072 56.390 56.329 0.221 0.000 1.697 423 c CB -0.228 42.372 42.510 0.151 0.000 2.032 423 c HN 0.715 nan 8.230 nan 0.000 0.636 424 A N 1.383 124.347 122.820 0.240 0.000 3.266 424 A HA 0.576 4.890 4.320 -0.011 0.000 0.310 424 A C -2.938 174.646 177.584 -0.001 0.000 1.066 424 A CA -0.652 51.475 52.037 0.149 0.000 0.839 424 A CB 0.103 19.257 19.000 0.256 0.000 1.192 424 A HN 0.186 nan 8.150 nan 0.000 0.496 425 P HA 0.142 nan 4.420 nan 0.000 0.272 425 P C -0.142 177.058 177.300 -0.167 0.000 1.240 425 P CA -0.271 62.770 63.100 -0.098 0.000 0.791 425 P CB 0.597 32.218 31.700 -0.132 0.000 0.978 426 N N 0.739 119.364 118.700 -0.124 0.000 2.444 426 N HA 0.059 4.792 4.740 -0.011 0.000 0.255 426 N C 1.763 177.165 175.510 -0.179 0.000 1.255 426 N CA 0.157 53.125 53.050 -0.137 0.000 0.933 426 N CB -0.066 38.372 38.487 -0.082 0.000 1.143 426 N HN 0.506 nan 8.380 nan 0.000 0.453 427 E N 0.276 120.352 120.200 -0.207 0.000 2.160 427 E HA -0.201 4.143 4.350 -0.011 0.000 0.195 427 E C 1.464 178.013 176.600 -0.084 0.000 0.991 427 E CA 2.085 58.343 56.400 -0.237 0.000 0.810 427 E CB -1.470 28.095 29.700 -0.225 0.000 0.742 427 E HN 0.787 nan 8.360 nan 0.000 0.466 428 D N -0.424 119.940 120.400 -0.061 0.000 2.363 428 D HA 0.027 4.661 4.640 -0.011 0.000 0.220 428 D C 1.715 177.995 176.300 -0.034 0.000 0.994 428 D CA 0.794 54.776 54.000 -0.029 0.000 0.890 428 D CB -0.258 40.527 40.800 -0.025 0.000 0.906 428 D HN 0.556 nan 8.370 nan 0.000 0.530 429 Q N -1.661 118.103 119.800 -0.059 0.000 2.157 429 Q HA 0.429 4.762 4.340 -0.011 0.000 0.229 429 Q C 1.197 177.146 176.000 -0.085 0.000 0.827 429 Q CA 0.273 56.042 55.803 -0.057 0.000 1.055 429 Q CB 1.366 30.074 28.738 -0.050 0.000 1.157 429 Q HN 0.512 nan 8.270 nan 0.000 0.482 430 G N -0.227 108.523 108.800 -0.083 0.000 2.195 430 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.224 430 G HA3 -0.164 3.790 3.960 -0.011 0.000 0.224 430 G C 0.518 175.319 174.900 -0.164 0.000 0.990 430 G CA -0.265 44.778 45.100 -0.096 0.000 0.639 430 G HN 0.818 nan 8.290 nan 0.000 0.514 431 G N -0.171 108.473 108.800 -0.259 0.000 2.681 431 G HA2 0.166 4.120 3.960 -0.011 0.000 0.220 431 G HA3 0.166 4.120 3.960 -0.011 0.000 0.220 431 G C -0.193 174.432 174.900 -0.458 0.000 1.353 431 G CA 0.135 44.992 45.100 -0.405 0.000 0.872 431 G HN 0.921 nan 8.290 nan 0.000 0.557 432 K N -0.363 119.757 120.400 -0.468 0.000 2.154 432 K HA 0.498 4.812 4.320 -0.011 0.000 0.264 432 K C -0.026 176.373 176.600 -0.335 0.000 1.008 432 K CA -0.252 55.771 56.287 -0.440 0.000 0.937 432 K CB 0.463 32.594 32.500 -0.614 0.000 1.002 432 K HN 0.429 nan 8.250 nan 0.000 0.469 433 Y N -0.244 120.039 120.300 -0.027 0.000 2.295 433 Y HA -0.024 4.521 4.550 -0.009 0.000 0.331 433 Y C 1.877 177.790 175.900 0.021 0.000 1.311 433 Y CA -0.127 57.969 58.100 -0.005 0.000 1.430 433 Y CB 0.427 38.907 38.460 0.033 0.000 1.339 433 Y HN 0.331 nan 8.280 nan 0.000 0.552 434 V N 1.540 121.514 119.914 0.100 0.000 2.453 434 V HA -0.272 3.842 4.120 -0.011 0.000 0.252 434 V C 1.516 177.744 176.094 0.223 0.000 1.068 434 V CA 1.867 64.180 62.300 0.021 0.000 1.070 434 V CB -0.328 31.328 31.823 -0.278 0.000 0.664 434 V HN 0.711 nan 8.190 nan 0.000 0.461 435 M N -1.052 118.680 119.600 0.220 0.000 2.568 435 M HA 0.157 4.631 4.480 -0.011 0.000 0.226 435 M C 0.377 176.907 176.300 0.383 0.000 1.148 435 M CA -0.634 54.835 55.300 0.282 0.000 1.007 435 M CB -1.392 31.319 32.600 0.186 0.000 1.651 435 M HN 0.402 nan 8.290 nan 0.000 0.488 436 Y N 4.022 124.442 120.300 0.200 0.000 2.712 436 Y HA 0.030 4.573 4.550 -0.011 0.000 0.333 436 Y C -1.153 174.731 175.900 -0.027 0.000 1.225 436 Y CA -0.946 57.214 58.100 0.099 0.000 1.499 436 Y CB 0.556 39.043 38.460 0.045 0.000 1.288 436 Y HN 0.104 nan 8.280 nan 0.000 0.575 437 P HA -0.106 nan 4.420 nan 0.000 0.221 437 P C -0.207 176.842 177.300 -0.419 0.000 1.150 437 P CA 1.396 64.036 63.100 -0.766 0.000 0.800 437 P CB 0.290 31.619 31.700 -0.619 0.000 0.787 438 I N 0.605 121.041 120.570 -0.224 0.000 2.304 438 I HA 0.279 4.442 4.170 -0.011 0.000 0.291 438 I C 0.629 176.799 176.117 0.088 0.000 1.018 438 I CA -1.250 60.059 61.300 0.015 0.000 1.260 438 I CB 1.200 39.297 38.000 0.161 0.000 1.390 438 I HN -0.146 nan 8.210 nan 0.000 0.475 439 A N 7.076 129.890 122.820 -0.010 0.000 2.553 439 A HA 0.226 4.539 4.320 -0.011 0.000 0.258 439 A C 0.436 178.041 177.584 0.036 0.000 1.069 439 A CA -0.294 51.726 52.037 -0.028 0.000 0.767 439 A CB -0.335 18.643 19.000 -0.037 0.000 0.997 439 A HN 0.678 nan 8.150 nan 0.000 0.512 440 V N 2.327 122.266 119.914 0.042 0.000 2.843 440 V HA 0.313 4.427 4.120 -0.011 0.000 0.305 440 V C 1.174 177.294 176.094 0.044 0.000 1.065 440 V CA 0.447 62.772 62.300 0.040 0.000 1.116 440 V CB 0.719 32.560 31.823 0.030 0.000 0.968 440 V HN 1.244 nan 8.190 nan 0.000 0.487 441 S N 1.526 117.260 115.700 0.055 0.000 2.458 441 S HA 0.309 4.773 4.470 -0.011 0.000 0.223 441 S C 1.647 176.273 174.600 0.043 0.000 1.019 441 S CA 0.697 58.929 58.200 0.054 0.000 0.937 441 S CB 0.078 63.312 63.200 0.057 0.000 0.788 441 S HN 2.593 nan 8.310 nan 0.000 0.511 442 G N 1.184 110.009 108.800 0.042 0.000 2.176 442 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.232 442 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.232 442 G C 0.319 175.210 174.900 -0.015 0.000 0.986 442 G CA 0.327 45.438 45.100 0.018 0.000 0.643 442 G HN 0.486 nan 8.290 nan 0.000 0.522 443 D N 0.262 120.641 120.400 -0.034 0.000 2.277 443 D HA 0.102 4.736 4.640 -0.011 0.000 0.208 443 D C 0.992 177.073 176.300 -0.365 0.000 0.962 443 D CA 0.800 54.686 54.000 -0.191 0.000 0.865 443 D CB 0.016 40.666 40.800 -0.251 0.000 0.939 443 D HN 0.685 nan 8.370 nan 0.000 0.510 444 H N -0.025 119.005 119.070 -0.067 0.000 2.529 444 H HA 0.176 4.726 4.556 -0.011 0.000 0.348 444 H C 0.879 176.151 175.328 -0.095 0.000 1.152 444 H CA -0.436 55.559 56.048 -0.088 0.000 1.202 444 H CB 2.187 31.878 29.762 -0.118 0.000 1.562 444 H HN -0.061 nan 8.280 nan 0.000 0.515 445 E N 1.517 121.724 120.200 0.011 0.000 2.097 445 E HA -0.212 4.131 4.350 -0.011 0.000 0.196 445 E C 0.764 177.333 176.600 -0.053 0.000 1.000 445 E CA 1.215 57.598 56.400 -0.027 0.000 0.804 445 E CB 0.237 29.920 29.700 -0.028 0.000 0.740 445 E HN 0.466 nan 8.360 nan 0.000 0.454 446 N N 0.620 119.242 118.700 -0.132 0.000 2.459 446 N HA -0.083 4.651 4.740 -0.011 0.000 0.181 446 N C 1.068 176.485 175.510 -0.156 0.000 1.046 446 N CA 0.656 53.548 53.050 -0.263 0.000 0.904 446 N CB -0.420 37.602 38.487 -0.775 0.000 0.964 446 N HN 0.311 nan 8.380 nan 0.000 0.444 447 N N 0.195 118.838 118.700 -0.096 0.000 2.205 447 N HA -0.109 4.624 4.740 -0.011 0.000 0.186 447 N C 0.848 176.333 175.510 -0.041 0.000 1.015 447 N CA 0.779 53.800 53.050 -0.047 0.000 0.862 447 N CB 0.076 38.560 38.487 -0.005 0.000 0.986 447 N HN 0.024 nan 8.380 nan 0.000 0.429 448 K N -0.064 120.311 120.400 -0.042 0.000 2.410 448 K HA 0.240 4.553 4.320 -0.011 0.000 0.200 448 K C 0.025 176.568 176.600 -0.095 0.000 1.023 448 K CA 0.248 56.498 56.287 -0.062 0.000 1.149 448 K CB 0.083 32.565 32.500 -0.030 0.000 0.859 448 K HN 0.189 nan 8.250 nan 0.000 0.514 449 M N -0.553 119.021 119.600 -0.043 0.000 2.662 449 M HA 0.537 5.011 4.480 -0.011 0.000 0.310 449 M C -0.615 175.669 176.300 -0.026 0.000 1.204 449 M CA -1.071 54.237 55.300 0.013 0.000 0.891 449 M CB 1.397 34.116 32.600 0.198 0.000 1.732 449 M HN -0.017 nan 8.290 nan 0.000 0.467 450 F N 0.479 120.409 119.950 -0.033 0.000 2.399 450 F HA 0.349 4.872 4.527 -0.007 0.000 0.334 450 F C 1.238 176.768 175.800 -0.450 0.000 1.097 450 F CA -0.122 57.818 58.000 -0.100 0.000 1.076 450 F CB 1.285 40.253 39.000 -0.053 0.000 1.162 450 F HN 0.615 nan 8.300 nan 0.000 0.495 451 S N 1.967 117.421 115.700 -0.409 0.000 2.617 451 S HA 0.059 4.522 4.470 -0.011 0.000 0.259 451 S C 0.912 175.345 174.600 -0.278 0.000 1.301 451 S CA -0.673 57.060 58.200 -0.778 0.000 0.984 451 S CB 0.726 63.762 63.200 -0.274 0.000 0.954 451 S HN 0.653 nan 8.310 nan 0.000 0.572 452 Q N -0.237 119.432 119.800 -0.218 0.000 2.167 452 Q HA -0.051 4.282 4.340 -0.011 0.000 0.202 452 Q C 2.454 178.448 176.000 -0.010 0.000 0.970 452 Q CA 1.187 56.943 55.803 -0.078 0.000 0.855 452 Q CB -1.078 27.625 28.738 -0.057 0.000 0.911 452 Q HN 0.820 nan 8.270 nan 0.000 0.438 453 c N 0.202 118.807 118.600 0.008 0.000 2.432 453 c HA -0.069 4.494 4.570 -0.011 0.000 0.277 453 c C 2.961 177.096 174.090 0.075 0.000 1.249 453 c CA 0.944 57.303 56.329 0.050 0.000 1.725 453 c CB -0.906 41.648 42.510 0.074 0.000 2.028 453 c HN 0.471 nan 8.230 nan 0.000 0.477 454 S N 0.463 116.229 115.700 0.111 0.000 2.368 454 S HA -0.157 4.306 4.470 -0.011 0.000 0.224 454 S C 1.861 176.537 174.600 0.127 0.000 1.029 454 S CA 1.191 59.486 58.200 0.158 0.000 0.988 454 S CB -0.265 63.150 63.200 0.359 0.000 0.838 454 S HN 0.620 nan 8.310 nan 0.000 0.462 455 K N 1.114 121.612 120.400 0.163 0.000 2.063 455 K HA -0.148 4.166 4.320 -0.011 0.000 0.208 455 K C 2.463 179.176 176.600 0.189 0.000 1.048 455 K CA 1.346 57.792 56.287 0.265 0.000 0.928 455 K CB -0.210 32.398 32.500 0.179 0.000 0.713 455 K HN 0.406 nan 8.250 nan 0.000 0.442 456 Q N 0.062 119.917 119.800 0.093 0.000 2.061 456 Q HA -0.143 4.191 4.340 -0.011 0.000 0.204 456 Q C 2.215 178.258 176.000 0.072 0.000 0.984 456 Q CA 1.881 57.722 55.803 0.063 0.000 0.846 456 Q CB 0.014 28.767 28.738 0.026 0.000 0.902 456 Q HN 0.233 nan 8.270 nan 0.000 0.421 457 S N 0.632 116.360 115.700 0.046 0.000 2.355 457 S HA -0.079 4.385 4.470 -0.011 0.000 0.222 457 S C 1.965 176.548 174.600 -0.029 0.000 1.031 457 S CA 0.886 59.094 58.200 0.015 0.000 0.993 457 S CB -0.177 63.037 63.200 0.023 0.000 0.859 457 S HN 0.271 nan 8.310 nan 0.000 0.453 458 I N 0.301 120.825 120.570 -0.077 0.000 2.315 458 I HA -0.185 3.979 4.170 -0.011 0.000 0.248 458 I C 2.308 178.247 176.117 -0.298 0.000 1.117 458 I CA 1.259 62.405 61.300 -0.256 0.000 1.404 458 I CB -0.361 37.264 38.000 -0.625 0.000 1.071 458 I HN 0.246 nan 8.210 nan 0.000 0.419 459 Y N 2.127 122.280 120.300 -0.246 0.000 2.128 459 Y HA -0.300 4.246 4.550 -0.007 0.000 0.284 459 Y C 2.498 178.244 175.900 -0.258 0.000 1.154 459 Y CA 1.722 59.682 58.100 -0.234 0.000 1.149 459 Y CB -0.197 38.182 38.460 -0.134 0.000 0.976 459 Y HN -0.032 nan 8.280 nan 0.000 0.505 460 K N -0.791 119.535 120.400 -0.124 0.000 2.032 460 K HA -0.183 4.131 4.320 -0.011 0.000 0.209 460 K C 2.015 178.468 176.600 -0.246 0.000 1.048 460 K CA 2.071 58.254 56.287 -0.173 0.000 0.927 460 K CB -0.457 32.005 32.500 -0.064 0.000 0.712 460 K HN 0.328 nan 8.250 nan 0.000 0.441 461 T N 1.826 116.254 114.554 -0.211 0.000 2.622 461 T HA -0.146 4.198 4.350 -0.011 0.000 0.266 461 T C 1.963 176.478 174.700 -0.308 0.000 1.047 461 T CA 1.434 63.407 62.100 -0.212 0.000 1.159 461 T CB -0.274 68.504 68.868 -0.151 0.000 0.863 461 T HN 0.137 nan 8.240 nan 0.000 0.422 462 I N 0.960 121.319 120.570 -0.352 0.000 2.127 462 I HA -0.188 3.976 4.170 -0.011 0.000 0.241 462 I C 2.906 178.765 176.117 -0.430 0.000 1.075 462 I CA 1.395 62.445 61.300 -0.416 0.000 1.334 462 I CB -0.436 37.326 38.000 -0.396 0.000 1.040 462 I HN 0.234 nan 8.210 nan 0.000 0.405 463 E N 0.675 120.571 120.200 -0.507 0.000 2.085 463 E HA -0.271 4.073 4.350 -0.011 0.000 0.194 463 E C 2.249 178.676 176.600 -0.289 0.000 0.994 463 E CA 2.010 58.153 56.400 -0.428 0.000 0.801 463 E CB -0.100 29.227 29.700 -0.620 0.000 0.743 463 E HN 0.362 nan 8.360 nan 0.000 0.453 464 S N -0.563 114.968 115.700 -0.280 0.000 2.414 464 S HA -0.012 4.452 4.470 -0.011 0.000 0.227 464 S C 1.640 176.107 174.600 -0.222 0.000 1.022 464 S CA 0.845 58.921 58.200 -0.208 0.000 0.958 464 S CB 0.121 63.218 63.200 -0.171 0.000 0.797 464 S HN 0.188 nan 8.310 nan 0.000 0.493 465 K N 0.086 120.295 120.400 -0.318 0.000 2.380 465 K HA 0.373 4.686 4.320 -0.011 0.000 0.198 465 K C 2.072 178.325 176.600 -0.578 0.000 1.070 465 K CA 0.535 56.603 56.287 -0.364 0.000 1.040 465 K CB 0.167 32.481 32.500 -0.310 0.000 0.903 465 K HN 0.308 nan 8.250 nan 0.000 0.549 466 A N 1.910 124.279 122.820 -0.752 0.000 1.908 466 A HA -0.276 4.038 4.320 -0.011 0.000 0.218 466 A C 2.417 179.825 177.584 -0.292 0.000 1.181 466 A CA 2.410 53.934 52.037 -0.855 0.000 0.627 466 A CB -0.923 17.819 19.000 -0.429 0.000 0.818 466 A HN 0.388 nan 8.150 nan 0.000 0.445 467 Q N -0.404 119.290 119.800 -0.176 0.000 2.224 467 Q HA -0.137 4.197 4.340 -0.011 0.000 0.203 467 Q C 1.889 177.854 176.000 -0.059 0.000 0.970 467 Q CA 1.916 57.676 55.803 -0.072 0.000 0.865 467 Q CB -0.736 27.968 28.738 -0.058 0.000 0.922 467 Q HN 0.918 nan 8.270 nan 0.000 0.445 468 E N -0.934 119.209 120.200 -0.096 0.000 2.028 468 E HA -0.100 4.244 4.350 -0.011 0.000 0.190 468 E C 1.843 178.438 176.600 -0.007 0.000 0.984 468 E CA 1.853 58.219 56.400 -0.056 0.000 0.800 468 E CB 0.005 29.659 29.700 -0.077 0.000 0.758 468 E HN 0.887 nan 8.360 nan 0.000 0.448 469 c N -1.008 117.612 118.600 0.033 0.000 4.154 469 c HA 0.466 5.030 4.570 -0.011 0.000 0.359 469 c C 0.162 174.426 174.090 0.289 0.000 1.702 469 c CA -1.003 55.403 56.329 0.128 0.000 1.900 469 c CB -0.843 41.732 42.510 0.108 0.000 3.051 469 c HN 0.040 nan 8.230 nan 0.000 0.670 470 F N 3.183 123.135 119.950 0.003 0.000 2.444 470 F HA 0.558 5.085 4.527 -0.001 0.000 0.331 470 F C 0.801 176.615 175.800 0.024 0.000 1.167 470 F CA 0.208 58.226 58.000 0.029 0.000 1.262 470 F CB 0.290 39.339 39.000 0.081 0.000 1.196 470 F HN 0.374 nan 8.300 nan 0.000 0.583 471 Q N -0.013 119.891 119.800 0.174 0.000 2.668 471 Q HA 0.343 4.677 4.340 -0.011 0.000 0.298 471 Q C -0.930 175.104 176.000 0.057 0.000 1.071 471 Q CA -1.117 54.739 55.803 0.088 0.000 0.789 471 Q CB 2.307 31.070 28.738 0.041 0.000 1.497 471 Q HN 0.514 nan 8.270 nan 0.000 0.460 472 E N 1.128 121.346 120.200 0.030 0.000 2.390 472 E HA 0.106 4.449 4.350 -0.011 0.000 0.261 472 E C -0.500 176.096 176.600 -0.008 0.000 1.076 472 E CA -0.195 56.209 56.400 0.007 0.000 0.905 472 E CB 0.855 30.557 29.700 0.003 0.000 0.984 472 E HN 0.217 nan 8.360 nan 0.000 0.427 473 R N 1.299 121.786 120.500 -0.022 0.000 2.489 473 R HA 0.054 4.388 4.340 -0.011 0.000 0.287 473 R C -0.626 175.664 176.300 -0.016 0.000 1.053 473 R CA 0.031 56.116 56.100 -0.025 0.000 1.036 473 R CB 0.520 30.800 30.300 -0.033 0.000 0.966 473 R HN 0.328 nan 8.270 nan 0.000 0.432 474 S N 2.246 117.938 115.700 -0.014 0.000 2.565 474 S HA 0.451 4.915 4.470 -0.011 0.000 0.274 474 S C 0.214 174.809 174.600 -0.009 0.000 1.309 474 S CA 0.342 58.537 58.200 -0.009 0.000 1.043 474 S CB 0.984 64.180 63.200 -0.007 0.000 0.939 474 S HN 1.081 nan 8.310 nan 0.000 0.504 475 N N 0.000 118.696 118.700 -0.007 0.000 1.763 475 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 475 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 475 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667