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 1g5y_1_B DATA FIRST_RESID 231 DATA SEQUENCE PVERILEAEL AVEPKTETYV EANMGLNPSS PNDPVTNICQ AADKQLFTLV DATA SEQUENCE EWAKRIPHFS ELPLDDQVIL LRAGWNELLI ASFSHRSIAV KDGILLATGL DATA SEQUENCE HVHRNSAHSA GVGAIFDRVL TELVSKMRDM QMDKTELGCL RAIVLFNPDS DATA SEQUENCE KGLSNPAEVE ALREKVYASL EAYCKHKYPE QPGRFAKLLL RLPALRSIGL DATA SEQUENCE KCLEHLFFFK LIGDTPIDTF LMEMLEAPH 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.301 177.300 0.002 0.000 1.155 231 P CA 0.000 63.113 63.100 0.022 0.000 0.800 231 P CB 0.000 31.712 31.700 0.019 0.000 0.726 232 V N 0.823 120.732 119.914 -0.008 0.000 2.278 232 V HA -0.282 3.841 4.120 0.005 0.000 0.251 232 V C 2.483 178.535 176.094 -0.070 0.000 1.062 232 V CA 2.993 65.256 62.300 -0.061 0.000 1.038 232 V CB -0.995 30.779 31.823 -0.082 0.000 0.646 232 V HN 0.512 nan 8.190 nan 0.000 0.447 233 E N -0.136 120.042 120.200 -0.036 0.000 2.077 233 E HA -0.194 4.159 4.350 0.005 0.000 0.193 233 E C 2.330 178.913 176.600 -0.030 0.000 0.989 233 E CA 1.150 57.533 56.400 -0.027 0.000 0.800 233 E CB -0.320 29.375 29.700 -0.009 0.000 0.746 233 E HN 0.532 nan 8.360 nan 0.000 0.452 234 R N 0.105 120.586 120.500 -0.032 0.000 2.115 234 R HA 0.047 4.390 4.340 0.005 0.000 0.230 234 R C 2.231 178.497 176.300 -0.056 0.000 1.111 234 R CA 0.906 56.979 56.100 -0.045 0.000 0.976 234 R CB -0.229 30.040 30.300 -0.052 0.000 0.870 234 R HN 0.189 nan 8.270 nan 0.000 0.445 235 I N 0.498 121.041 120.570 -0.046 0.000 2.286 235 I HA -0.227 3.946 4.170 0.005 0.000 0.245 235 I C 2.257 178.373 176.117 -0.003 0.000 1.104 235 I CA 0.745 62.023 61.300 -0.038 0.000 1.397 235 I CB -0.207 37.789 38.000 -0.006 0.000 1.072 235 I HN 0.217 nan 8.210 nan 0.000 0.417 236 L N 1.173 122.381 121.223 -0.025 0.000 2.046 236 L HA -0.219 4.124 4.340 0.005 0.000 0.208 236 L C 2.228 179.103 176.870 0.009 0.000 1.077 236 L CA 2.119 56.949 54.840 -0.016 0.000 0.747 236 L CB -0.701 41.333 42.059 -0.042 0.000 0.896 236 L HN 0.309 nan 8.230 nan 0.000 0.432 237 E N -0.022 120.175 120.200 -0.005 0.000 2.160 237 E HA -0.193 4.160 4.350 0.005 0.000 0.195 237 E C 2.199 178.804 176.600 0.008 0.000 0.991 237 E CA 1.302 57.701 56.400 -0.002 0.000 0.810 237 E CB -0.106 29.583 29.700 -0.018 0.000 0.742 237 E HN 0.660 nan 8.360 nan 0.000 0.466 238 A N 1.171 123.989 122.820 -0.002 0.000 1.930 238 A HA -0.182 4.141 4.320 0.005 0.000 0.217 238 A C 1.977 179.688 177.584 0.211 0.000 1.175 238 A CA 1.065 53.108 52.037 0.009 0.000 0.627 238 A CB -0.168 18.713 19.000 -0.199 0.000 0.815 238 A HN 0.050 nan 8.150 nan 0.000 0.443 239 E N 0.176 120.499 120.200 0.206 0.000 2.072 239 E HA -0.112 4.240 4.350 0.005 0.000 0.191 239 E C 2.092 178.744 176.600 0.085 0.000 0.985 239 E CA 0.977 57.476 56.400 0.164 0.000 0.801 239 E CB -0.377 29.367 29.700 0.074 0.000 0.750 239 E HN 0.677 nan 8.360 nan 0.000 0.452 240 L N 0.358 121.618 121.223 0.061 0.000 2.072 240 L HA -0.098 4.245 4.340 0.005 0.000 0.205 240 L C 2.535 179.430 176.870 0.042 0.000 1.079 240 L CA 0.838 55.704 54.840 0.043 0.000 0.752 240 L CB -0.711 41.368 42.059 0.032 0.000 0.906 240 L HN 0.026 nan 8.230 nan 0.000 0.436 241 A N 0.770 123.615 122.820 0.042 0.000 1.862 241 A HA -0.173 4.150 4.320 0.005 0.000 0.214 241 A C 1.461 179.067 177.584 0.036 0.000 1.228 241 A CA 2.007 54.062 52.037 0.031 0.000 0.665 241 A CB -1.415 17.596 19.000 0.018 0.000 0.845 241 A HN 0.188 nan 8.150 nan 0.000 0.459 242 V N -1.050 118.894 119.914 0.050 0.000 2.287 242 V HA 0.557 4.680 4.120 0.005 0.000 0.246 242 V C 0.236 176.351 176.094 0.035 0.000 1.165 242 V CA 1.261 63.584 62.300 0.040 0.000 1.088 242 V CB -1.599 30.247 31.823 0.039 0.000 1.242 242 V HN 1.391 nan 8.190 nan 0.000 0.497 243 E N 2.760 122.978 120.200 0.030 0.000 2.387 243 E HA 0.580 4.933 4.350 0.005 0.000 0.220 243 E C -1.412 175.205 176.600 0.029 0.000 1.177 243 E CA 0.660 57.075 56.400 0.025 0.000 0.494 243 E CB -0.802 28.905 29.700 0.012 0.000 0.958 243 E HN 2.234 nan 8.360 nan 0.000 0.421 244 P HA 0.825 nan 4.420 nan 0.000 0.535 244 P C 0.078 177.394 177.300 0.028 0.000 0.311 244 P CA 2.642 65.760 63.100 0.030 0.000 2.509 244 P CB -1.292 30.426 31.700 0.030 0.000 1.141 245 K N -2.025 118.391 120.400 0.026 0.000 6.236 245 K HA 0.355 4.678 4.320 0.005 0.000 0.607 245 K C 1.294 177.908 176.600 0.023 0.000 1.570 245 K CA 1.995 58.297 56.287 0.024 0.000 1.551 245 K CB -2.963 29.552 32.500 0.025 0.000 1.812 245 K HN 2.402 nan 8.250 nan 0.000 0.338 246 T N -0.077 114.490 114.554 0.022 0.000 2.950 246 T HA 0.012 4.365 4.350 0.005 0.000 0.264 246 T C 2.120 176.832 174.700 0.020 0.000 1.133 246 T CA 3.570 65.682 62.100 0.021 0.000 1.127 246 T CB -0.618 68.262 68.868 0.019 0.000 0.792 246 T HN 1.956 nan 8.240 nan 0.000 0.570 247 E N -0.203 120.010 120.200 0.021 0.000 2.216 247 E HA 0.289 4.642 4.350 0.005 0.000 0.192 247 E C 2.407 179.020 176.600 0.022 0.000 0.973 247 E CA 1.444 57.856 56.400 0.021 0.000 0.851 247 E CB -1.545 28.167 29.700 0.020 0.000 0.804 247 E HN 0.788 nan 8.360 nan 0.000 0.477 248 T N -0.789 113.780 114.554 0.025 0.000 2.701 248 T HA 0.011 4.364 4.350 0.005 0.000 0.263 248 T C 2.229 176.945 174.700 0.026 0.000 1.040 248 T CA 2.998 65.114 62.100 0.027 0.000 1.147 248 T CB -1.030 67.856 68.868 0.030 0.000 0.865 248 T HN 0.908 nan 8.240 nan 0.000 0.426 249 Y N 0.838 121.153 120.300 0.025 0.000 2.736 249 Y HA 0.401 4.954 4.550 0.005 0.000 0.298 249 Y C 2.624 178.537 175.900 0.023 0.000 1.156 249 Y CA 1.240 59.354 58.100 0.024 0.000 1.384 249 Y CB -1.718 36.755 38.460 0.022 0.000 0.976 249 Y HN 0.591 nan 8.280 nan 0.000 0.556 250 V N -0.009 119.919 119.914 0.022 0.000 2.355 250 V HA 0.143 4.266 4.120 0.005 0.000 0.224 250 V C 2.086 178.193 176.094 0.021 0.000 1.073 250 V CA 3.331 65.644 62.300 0.022 0.000 1.059 250 V CB -1.605 30.230 31.823 0.020 0.000 0.678 250 V HN 0.549 nan 8.190 nan 0.000 0.479 251 E N 0.624 120.836 120.200 0.020 0.000 2.430 251 E HA -0.296 4.057 4.350 0.005 0.000 0.243 251 E C 1.742 178.353 176.600 0.018 0.000 1.111 251 E CA 2.999 59.410 56.400 0.019 0.000 1.097 251 E CB -1.515 28.196 29.700 0.019 0.000 0.941 251 E HN 2.314 nan 8.360 nan 0.000 0.473 252 A N -0.232 122.600 122.820 0.019 0.000 3.215 252 A HA 0.568 4.891 4.320 0.005 0.000 0.269 252 A C 0.783 178.379 177.584 0.020 0.000 1.517 252 A CA 1.254 53.301 52.037 0.017 0.000 1.221 252 A CB -1.175 17.835 19.000 0.016 0.000 1.160 252 A HN 1.619 nan 8.150 nan 0.000 0.620 253 N N -1.225 117.489 118.700 0.023 0.000 3.262 253 N HA 0.532 5.275 4.740 0.005 0.000 0.168 253 N C -0.136 175.391 175.510 0.029 0.000 1.135 253 N CA 0.671 53.738 53.050 0.030 0.000 2.492 253 N CB -0.867 37.641 38.487 0.036 0.000 1.319 253 N HN 1.922 nan 8.380 nan 0.000 0.744 254 M N -1.528 118.086 119.600 0.023 0.000 6.008 254 M HA 0.639 5.122 4.480 0.005 0.000 0.705 254 M C 1.217 177.527 176.300 0.016 0.000 2.503 254 M CA 1.130 56.443 55.300 0.020 0.000 0.162 254 M CB -1.287 31.326 32.600 0.022 0.000 3.061 254 M HN 2.447 nan 8.290 nan 0.000 0.749 255 G N -0.452 108.356 108.800 0.014 0.000 2.650 255 G HA2 0.403 4.366 3.960 0.005 0.000 0.264 255 G HA3 0.403 4.366 3.960 0.005 0.000 0.264 255 G C 1.654 176.562 174.900 0.013 0.000 1.263 255 G CA 2.102 47.209 45.100 0.012 0.000 0.960 255 G HN 2.809 nan 8.290 nan 0.000 0.548 256 L N -0.165 121.066 121.223 0.013 0.000 4.551 256 L HA 0.279 4.622 4.340 0.005 0.000 0.513 256 L C 0.985 177.863 176.870 0.014 0.000 0.980 256 L CA 2.976 57.824 54.840 0.013 0.000 0.667 256 L CB -2.419 39.648 42.059 0.014 0.000 1.653 256 L HN 2.740 nan 8.230 nan 0.000 0.737 257 N N -1.694 117.013 118.700 0.013 0.000 2.494 257 N HA 1.003 5.746 4.740 0.005 0.000 0.270 257 N C -1.191 174.326 175.510 0.012 0.000 1.285 257 N CA 0.170 53.227 53.050 0.013 0.000 0.812 257 N CB 1.395 39.890 38.487 0.013 0.000 1.557 257 N HN 1.498 nan 8.380 nan 0.000 0.487 258 P HA 0.984 nan 4.420 nan 0.000 0.310 258 P C 0.798 178.104 177.300 0.010 0.000 1.278 258 P CA 1.500 64.606 63.100 0.011 0.000 0.892 258 P CB 1.152 32.858 31.700 0.011 0.000 1.352 259 S N -2.089 113.617 115.700 0.010 0.000 2.105 259 S HA 0.202 4.675 4.470 0.005 0.000 0.242 259 S C 1.524 176.131 174.600 0.011 0.000 1.128 259 S CA 1.875 60.080 58.200 0.010 0.000 1.482 259 S CB -2.516 60.689 63.200 0.009 0.000 1.865 259 S HN 2.707 nan 8.310 nan 0.000 0.577 260 S N 0.460 116.166 115.700 0.011 0.000 4.237 260 S HA 0.434 4.907 4.470 0.005 0.000 0.446 260 S C -0.196 174.414 174.600 0.016 0.000 0.818 260 S CA 1.404 59.611 58.200 0.012 0.000 1.265 260 S CB -1.763 61.444 63.200 0.012 0.000 2.027 260 S HN 2.429 nan 8.310 nan 0.000 0.438 261 P HA 0.610 nan 4.420 nan 0.000 0.261 261 P C 0.787 178.109 177.300 0.038 0.000 1.183 261 P CA 1.409 64.522 63.100 0.021 0.000 0.761 261 P CB -0.076 31.633 31.700 0.015 0.000 0.785 262 N N 0.487 119.219 118.700 0.053 0.000 2.801 262 N HA 0.362 5.105 4.740 0.005 0.000 0.280 262 N C 0.906 176.502 175.510 0.142 0.000 0.835 262 N CA 1.021 54.122 53.050 0.085 0.000 1.145 262 N CB -0.162 38.363 38.487 0.063 0.000 1.516 262 N HN 0.827 nan 8.380 nan 0.000 1.122 263 D N 1.547 122.001 120.400 0.091 0.000 2.256 263 D HA 0.571 5.214 4.640 0.005 0.000 0.250 263 D C -1.853 174.436 176.300 -0.019 0.000 1.093 263 D CA -0.970 53.067 54.000 0.062 0.000 0.882 263 D CB 0.646 41.462 40.800 0.028 0.000 1.185 263 D HN 0.404 nan 8.370 nan 0.000 0.437 264 P HA -0.023 nan 4.420 nan 0.000 0.206 264 P C 1.893 179.134 177.300 -0.098 0.000 1.093 264 P CA 0.495 63.481 63.100 -0.190 0.000 0.703 264 P CB -0.170 31.246 31.700 -0.473 0.000 0.622 265 V N -0.297 119.559 119.914 -0.097 0.000 2.252 265 V HA -0.341 3.782 4.120 0.005 0.000 0.255 265 V C 2.426 178.519 176.094 -0.001 0.000 1.071 265 V CA 3.085 65.380 62.300 -0.009 0.000 1.050 265 V CB -2.314 29.492 31.823 -0.028 0.000 0.654 265 V HN 0.327 nan 8.190 nan 0.000 0.448 266 T N -0.186 114.352 114.554 -0.027 0.000 2.759 266 T HA -0.237 4.116 4.350 0.005 0.000 0.269 266 T C 1.770 176.464 174.700 -0.010 0.000 1.042 266 T CA 1.942 64.032 62.100 -0.016 0.000 1.140 266 T CB -0.573 68.283 68.868 -0.020 0.000 0.864 266 T HN 0.706 nan 8.240 nan 0.000 0.455 267 N N 1.024 119.716 118.700 -0.014 0.000 2.043 267 N HA -0.099 4.644 4.740 0.005 0.000 0.193 267 N C 1.927 177.432 175.510 -0.009 0.000 1.037 267 N CA 1.138 54.181 53.050 -0.010 0.000 0.851 267 N CB -0.332 38.148 38.487 -0.012 0.000 1.027 267 N HN 0.283 nan 8.380 nan 0.000 0.422 268 I N 0.443 121.007 120.570 -0.009 0.000 2.394 268 I HA -0.192 3.981 4.170 0.005 0.000 0.251 268 I C 1.292 177.426 176.117 0.028 0.000 1.136 268 I CA 1.183 62.478 61.300 -0.008 0.000 1.425 268 I CB -1.090 36.886 38.000 -0.040 0.000 1.079 268 I HN 0.380 nan 8.210 nan 0.000 0.425 269 C N 1.061 120.384 119.300 0.038 0.000 2.425 269 C HA -0.134 4.329 4.460 0.005 0.000 0.277 269 C C 2.733 177.727 174.990 0.005 0.000 1.280 269 C CA 0.757 59.792 59.018 0.030 0.000 1.744 269 C CB -1.120 26.631 27.740 0.018 0.000 1.989 269 C HN 0.568 nan 8.230 nan 0.000 0.491 270 Q N 0.626 120.426 119.800 -0.001 0.000 2.119 270 Q HA -0.093 4.250 4.340 0.005 0.000 0.201 270 Q C 2.523 178.523 176.000 0.000 0.000 0.972 270 Q CA 1.586 57.384 55.803 -0.009 0.000 0.847 270 Q CB -0.297 28.435 28.738 -0.010 0.000 0.903 270 Q HN 0.747 nan 8.270 nan 0.000 0.433 271 A N 1.189 124.012 122.820 0.005 0.000 1.902 271 A HA -0.123 4.200 4.320 0.005 0.000 0.217 271 A C 2.294 179.891 177.584 0.022 0.000 1.181 271 A CA 1.594 53.638 52.037 0.013 0.000 0.623 271 A CB -0.725 18.277 19.000 0.004 0.000 0.818 271 A HN 0.390 nan 8.150 nan 0.000 0.443 272 A N -0.069 122.763 122.820 0.019 0.000 1.902 272 A HA -0.190 4.133 4.320 0.005 0.000 0.217 272 A C 1.896 179.478 177.584 -0.003 0.000 1.181 272 A CA 2.102 54.147 52.037 0.013 0.000 0.623 272 A CB -0.669 18.340 19.000 0.015 0.000 0.818 272 A HN 0.509 nan 8.150 nan 0.000 0.443 273 D N -0.268 120.128 120.400 -0.006 0.000 2.104 273 D HA -0.209 4.434 4.640 0.005 0.000 0.194 273 D C 1.910 178.235 176.300 0.041 0.000 0.994 273 D CA 1.801 55.796 54.000 -0.008 0.000 0.830 273 D CB -0.217 40.563 40.800 -0.033 0.000 0.959 273 D HN 0.500 nan 8.370 nan 0.000 0.452 274 K N -0.509 119.918 120.400 0.046 0.000 2.032 274 K HA -0.169 4.154 4.320 0.005 0.000 0.209 274 K C 2.252 178.927 176.600 0.125 0.000 1.048 274 K CA 1.171 57.515 56.287 0.095 0.000 0.927 274 K CB 0.023 32.561 32.500 0.063 0.000 0.712 274 K HN 0.063 nan 8.250 nan 0.000 0.441 275 Q N 0.577 120.423 119.800 0.077 0.000 2.084 275 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 275 Q C 2.208 178.245 176.000 0.060 0.000 0.978 275 Q CA 1.325 57.168 55.803 0.065 0.000 0.844 275 Q CB -0.151 28.619 28.738 0.053 0.000 0.898 275 Q HN 0.406 nan 8.270 nan 0.000 0.426 276 L N -0.689 120.562 121.223 0.047 0.000 2.083 276 L HA -0.166 4.177 4.340 0.005 0.000 0.209 276 L C 2.296 179.235 176.870 0.116 0.000 1.083 276 L CA 0.808 55.669 54.840 0.035 0.000 0.752 276 L CB -0.540 41.495 42.059 -0.039 0.000 0.899 276 L HN 0.125 nan 8.230 nan 0.000 0.433 277 F N 1.246 121.190 119.950 -0.009 0.000 2.171 277 F HA -0.208 4.322 4.527 0.005 0.000 0.300 277 F C 2.496 178.313 175.800 0.029 0.000 1.090 277 F CA 1.757 59.762 58.000 0.009 0.000 1.293 277 F CB -0.586 38.418 39.000 0.006 0.000 1.013 277 F HN -0.042 nan 8.300 nan 0.000 0.486 278 T N 0.777 115.340 114.554 0.015 0.000 2.833 278 T HA -0.178 4.175 4.350 0.005 0.000 0.269 278 T C 1.908 176.582 174.700 -0.043 0.000 1.054 278 T CA 1.341 63.408 62.100 -0.055 0.000 1.135 278 T CB -0.447 68.430 68.868 0.014 0.000 0.869 278 T HN 0.161 nan 8.240 nan 0.000 0.466 279 L N 0.892 122.108 121.223 -0.011 0.000 2.109 279 L HA 0.075 4.418 4.340 0.005 0.000 0.207 279 L C 2.401 179.309 176.870 0.063 0.000 1.086 279 L CA 1.253 56.111 54.840 0.030 0.000 0.760 279 L CB -0.524 41.551 42.059 0.027 0.000 0.910 279 L HN 0.064 nan 8.230 nan 0.000 0.437 280 V N -0.413 119.481 119.914 -0.032 0.000 2.358 280 V HA -0.249 3.874 4.120 0.005 0.000 0.246 280 V C 2.406 178.395 176.094 -0.174 0.000 1.047 280 V CA 1.803 64.059 62.300 -0.073 0.000 1.035 280 V CB -0.589 31.222 31.823 -0.020 0.000 0.658 280 V HN 0.475 nan 8.190 nan 0.000 0.452 281 E N -1.005 119.008 120.200 -0.311 0.000 2.077 281 E HA -0.289 4.064 4.350 0.005 0.000 0.193 281 E C 1.933 178.444 176.600 -0.148 0.000 0.989 281 E CA 1.724 57.948 56.400 -0.293 0.000 0.800 281 E CB -0.253 29.217 29.700 -0.383 0.000 0.746 281 E HN 0.793 nan 8.360 nan 0.000 0.452 282 W N 1.773 122.928 121.300 -0.242 0.000 2.354 282 W HA -0.193 4.470 4.660 0.006 0.000 0.315 282 W C 2.425 178.781 176.519 -0.272 0.000 1.206 282 W CA 2.129 59.346 57.345 -0.212 0.000 1.290 282 W CB -0.445 28.902 29.460 -0.189 0.000 1.152 282 W HN 0.007 nan 8.180 nan 0.000 0.489 283 A N 0.799 123.372 122.820 -0.412 0.000 1.908 283 A HA -0.257 4.066 4.320 0.005 0.000 0.218 283 A C 1.956 179.010 177.584 -0.884 0.000 1.181 283 A CA 2.153 53.579 52.037 -1.019 0.000 0.627 283 A CB -0.843 17.566 19.000 -0.985 0.000 0.818 283 A HN 0.428 nan 8.150 nan 0.000 0.445 284 K N -0.857 119.291 120.400 -0.419 0.000 2.362 284 K HA -0.063 4.259 4.320 0.005 0.000 0.200 284 K C 1.870 178.370 176.600 -0.165 0.000 1.046 284 K CA 1.043 57.259 56.287 -0.118 0.000 0.952 284 K CB -0.093 32.383 32.500 -0.040 0.000 0.753 284 K HN 0.412 nan 8.250 nan 0.000 0.466 285 R N 0.243 120.551 120.500 -0.320 0.000 2.300 285 R HA 0.122 4.465 4.340 0.005 0.000 0.199 285 R C 0.236 176.343 176.300 -0.322 0.000 0.920 285 R CA 0.004 55.939 56.100 -0.275 0.000 1.046 285 R CB 0.325 30.470 30.300 -0.258 0.000 0.984 285 R HN 0.009 nan 8.270 nan 0.000 0.493 286 I N 3.007 123.297 120.570 -0.467 0.000 2.471 286 I HA 0.136 4.309 4.170 0.005 0.000 0.286 286 I C -2.120 173.954 176.117 -0.071 0.000 1.079 286 I CA -3.280 57.800 61.300 -0.366 0.000 1.398 286 I CB 0.504 38.130 38.000 -0.623 0.000 1.403 286 I HN -0.277 nan 8.210 nan 0.000 0.530 287 P HA 0.036 nan 4.420 nan 0.000 0.261 287 P C -0.195 177.144 177.300 0.065 0.000 1.183 287 P CA 0.759 63.809 63.100 -0.084 0.000 0.761 287 P CB 0.167 31.823 31.700 -0.074 0.000 0.785 288 H N -0.275 118.850 119.070 0.091 0.000 4.456 288 H HA -0.256 4.303 4.556 0.005 0.000 0.114 288 H C 0.950 176.370 175.328 0.154 0.000 0.650 288 H CA 1.237 57.324 56.048 0.064 0.000 1.225 288 H CB -2.429 27.305 29.762 -0.048 0.000 0.616 288 H HN 0.436 nan 8.280 nan 0.000 0.613 289 F N 1.866 121.980 119.950 0.273 0.000 2.120 289 F HA -0.197 4.333 4.527 0.005 0.000 0.300 289 F C 2.187 178.052 175.800 0.109 0.000 1.095 289 F CA 2.023 60.183 58.000 0.266 0.000 1.249 289 F CB -0.184 38.859 39.000 0.072 0.000 0.995 289 F HN 0.136 nan 8.300 nan 0.000 0.480 290 S N -0.208 115.568 115.700 0.127 0.000 2.507 290 S HA -0.123 4.350 4.470 0.005 0.000 0.235 290 S C 1.449 176.012 174.600 -0.061 0.000 0.988 290 S CA 1.018 59.220 58.200 0.002 0.000 0.944 290 S CB -0.427 62.812 63.200 0.065 0.000 0.762 290 S HN 0.547 nan 8.310 nan 0.000 0.526 291 E N 0.461 120.641 120.200 -0.034 0.000 2.489 291 E HA 0.147 4.500 4.350 0.005 0.000 0.193 291 E C -0.144 176.421 176.600 -0.059 0.000 1.057 291 E CA -0.005 56.379 56.400 -0.028 0.000 0.866 291 E CB 0.105 29.819 29.700 0.023 0.000 0.916 291 E HN 0.429 nan 8.360 nan 0.000 0.500 292 L N 1.539 122.687 121.223 -0.124 0.000 2.421 292 L HA 0.288 4.631 4.340 0.005 0.000 0.263 292 L C -2.151 174.638 176.870 -0.135 0.000 1.122 292 L CA -2.333 52.425 54.840 -0.137 0.000 0.804 292 L CB 0.164 42.102 42.059 -0.201 0.000 1.150 292 L HN -0.274 nan 8.230 nan 0.000 0.457 293 P HA -0.018 nan 4.420 nan 0.000 0.266 293 P C 0.434 177.683 177.300 -0.085 0.000 1.195 293 P CA -0.242 62.817 63.100 -0.069 0.000 0.768 293 P CB 0.573 32.246 31.700 -0.044 0.000 0.838 294 L N 2.636 123.823 121.223 -0.061 0.000 2.081 294 L HA -0.227 4.116 4.340 0.005 0.000 0.212 294 L C 1.653 178.506 176.870 -0.028 0.000 1.080 294 L CA 2.004 56.815 54.840 -0.048 0.000 0.754 294 L CB -0.890 41.159 42.059 -0.017 0.000 0.893 294 L HN 0.397 nan 8.230 nan 0.000 0.433 295 D N -0.738 119.652 120.400 -0.017 0.000 2.218 295 D HA -0.154 4.489 4.640 0.005 0.000 0.204 295 D C 1.687 177.991 176.300 0.006 0.000 0.976 295 D CA 0.977 54.978 54.000 0.002 0.000 0.853 295 D CB -0.097 40.706 40.800 0.004 0.000 0.939 295 D HN 0.379 nan 8.370 nan 0.000 0.481 296 D N 0.164 120.553 120.400 -0.019 0.000 2.249 296 D HA -0.038 4.605 4.640 0.005 0.000 0.205 296 D C 2.028 178.321 176.300 -0.013 0.000 0.962 296 D CA 0.411 54.406 54.000 -0.009 0.000 0.860 296 D CB -0.032 40.752 40.800 -0.026 0.000 0.955 296 D HN 0.335 nan 8.370 nan 0.000 0.505 297 Q N 0.316 120.056 119.800 -0.099 0.000 2.079 297 Q HA -0.061 4.282 4.340 0.005 0.000 0.200 297 Q C 2.324 178.426 176.000 0.170 0.000 0.974 297 Q CA 0.779 56.513 55.803 -0.114 0.000 0.840 297 Q CB 0.101 28.667 28.738 -0.287 0.000 0.898 297 Q HN 0.126 nan 8.270 nan 0.000 0.430 298 V N 1.220 121.196 119.914 0.104 0.000 2.343 298 V HA -0.245 3.878 4.120 0.005 0.000 0.247 298 V C 2.196 178.367 176.094 0.129 0.000 1.051 298 V CA 1.260 63.631 62.300 0.119 0.000 1.036 298 V CB -0.414 31.453 31.823 0.074 0.000 0.654 298 V HN 0.364 nan 8.190 nan 0.000 0.451 299 I N -0.289 120.346 120.570 0.108 0.000 2.179 299 I HA -0.207 3.966 4.170 0.005 0.000 0.242 299 I C 2.360 178.566 176.117 0.149 0.000 1.088 299 I CA 1.801 63.168 61.300 0.112 0.000 1.357 299 I CB -0.994 37.056 38.000 0.084 0.000 1.051 299 I HN 0.280 nan 8.210 nan 0.000 0.409 300 L N -0.145 121.186 121.223 0.181 0.000 2.083 300 L HA -0.205 4.138 4.340 0.005 0.000 0.209 300 L C 2.618 179.624 176.870 0.227 0.000 1.083 300 L CA 1.089 56.062 54.840 0.220 0.000 0.752 300 L CB -0.539 41.708 42.059 0.313 0.000 0.899 300 L HN 0.204 nan 8.230 nan 0.000 0.433 301 L N -0.644 120.733 121.223 0.257 0.000 2.056 301 L HA -0.167 4.176 4.340 0.005 0.000 0.207 301 L C 2.828 179.873 176.870 0.292 0.000 1.078 301 L CA 1.194 56.178 54.840 0.241 0.000 0.749 301 L CB -0.390 41.800 42.059 0.219 0.000 0.901 301 L HN 0.192 nan 8.230 nan 0.000 0.433 302 R N -0.290 120.362 120.500 0.254 0.000 2.115 302 R HA -0.085 4.258 4.340 0.005 0.000 0.230 302 R C 2.306 178.820 176.300 0.356 0.000 1.111 302 R CA 1.172 57.463 56.100 0.318 0.000 0.976 302 R CB -0.334 30.079 30.300 0.190 0.000 0.870 302 R HN 0.332 nan 8.270 nan 0.000 0.445 303 A N 0.125 123.076 122.820 0.218 0.000 1.970 303 A HA 0.038 4.361 4.320 0.005 0.000 0.216 303 A C 1.986 179.603 177.584 0.055 0.000 1.170 303 A CA 1.409 53.524 52.037 0.129 0.000 0.645 303 A CB -0.107 18.957 19.000 0.107 0.000 0.816 303 A HN 0.425 nan 8.150 nan 0.000 0.447 304 G N -1.446 107.402 108.800 0.079 0.000 3.228 304 G HA2 0.107 4.070 3.960 0.005 0.000 0.245 304 G HA3 0.107 4.070 3.960 0.005 0.000 0.245 304 G C 1.216 176.063 174.900 -0.090 0.000 1.051 304 G CA 0.484 45.570 45.100 -0.024 0.000 0.809 304 G HN 0.689 nan 8.290 nan 0.000 0.531 305 W N 3.290 124.576 121.300 -0.023 0.000 2.318 305 W HA -0.266 4.397 4.660 0.005 0.000 0.313 305 W C 1.627 178.079 176.519 -0.112 0.000 1.221 305 W CA 1.381 58.681 57.345 -0.074 0.000 1.266 305 W CB -1.107 28.313 29.460 -0.068 0.000 1.150 305 W HN 0.305 nan 8.180 nan 0.000 0.496 306 N N 1.469 119.382 118.700 -1.311 0.000 2.084 306 N HA -0.263 4.480 4.740 0.005 0.000 0.190 306 N C 1.480 176.782 175.510 -0.346 0.000 1.030 306 N CA 2.195 54.646 53.050 -0.998 0.000 0.849 306 N CB -1.231 36.630 38.487 -1.043 0.000 1.012 306 N HN 0.449 nan 8.380 nan 0.000 0.423 307 E N 0.575 120.580 120.200 -0.324 0.000 2.106 307 E HA 0.011 4.364 4.350 0.005 0.000 0.192 307 E C 2.264 178.721 176.600 -0.238 0.000 0.984 307 E CA 0.576 56.836 56.400 -0.233 0.000 0.806 307 E CB -0.081 29.505 29.700 -0.191 0.000 0.750 307 E HN 0.333 nan 8.360 nan 0.000 0.458 308 L N 0.578 121.661 121.223 -0.234 0.000 2.046 308 L HA -0.216 4.126 4.340 0.005 0.000 0.208 308 L C 2.419 179.108 176.870 -0.302 0.000 1.077 308 L CA 0.970 55.634 54.840 -0.294 0.000 0.747 308 L CB -0.345 41.541 42.059 -0.287 0.000 0.896 308 L HN 0.174 nan 8.230 nan 0.000 0.432 309 L N -0.529 120.572 121.223 -0.203 0.000 2.072 309 L HA -0.203 4.140 4.340 0.005 0.000 0.205 309 L C 2.480 179.210 176.870 -0.233 0.000 1.079 309 L CA 1.121 55.890 54.840 -0.117 0.000 0.752 309 L CB -0.309 41.744 42.059 -0.011 0.000 0.906 309 L HN 0.252 nan 8.230 nan 0.000 0.436 310 I N -0.276 120.097 120.570 -0.328 0.000 2.394 310 I HA -0.258 3.915 4.170 0.005 0.000 0.251 310 I C 2.538 178.138 176.117 -0.861 0.000 1.136 310 I CA 1.250 61.990 61.300 -0.932 0.000 1.425 310 I CB 0.006 37.679 38.000 -0.544 0.000 1.079 310 I HN 0.193 nan 8.210 nan 0.000 0.425 311 A N 0.053 122.587 122.820 -0.476 0.000 1.902 311 A HA -0.178 4.145 4.320 0.005 0.000 0.217 311 A C 2.406 179.809 177.584 -0.303 0.000 1.181 311 A CA 2.037 53.866 52.037 -0.346 0.000 0.623 311 A CB -0.895 17.940 19.000 -0.275 0.000 0.818 311 A HN 0.510 nan 8.150 nan 0.000 0.443 312 S N -0.231 115.284 115.700 -0.309 0.000 2.353 312 S HA -0.152 4.321 4.470 0.005 0.000 0.222 312 S C 1.656 176.231 174.600 -0.042 0.000 1.035 312 S CA 1.827 59.918 58.200 -0.182 0.000 1.025 312 S CB -0.591 62.504 63.200 -0.176 0.000 0.902 312 S HN 0.864 nan 8.310 nan 0.000 0.440 313 F N 1.578 121.530 119.950 0.003 0.000 2.456 313 F HA 0.263 4.793 4.527 0.004 0.000 0.298 313 F C 2.057 177.853 175.800 -0.007 0.000 1.104 313 F CA 0.357 58.369 58.000 0.021 0.000 1.435 313 F CB -1.120 37.923 39.000 0.072 0.000 1.078 313 F HN -0.010 nan 8.300 nan 0.000 0.546 314 S N -0.087 115.538 115.700 -0.125 0.000 2.368 314 S HA -0.206 4.267 4.470 0.005 0.000 0.224 314 S C 2.051 176.654 174.600 0.004 0.000 1.029 314 S CA 1.272 59.445 58.200 -0.045 0.000 0.988 314 S CB -0.823 62.238 63.200 -0.232 0.000 0.838 314 S HN 0.641 nan 8.310 nan 0.000 0.462 315 H N 1.375 120.394 119.070 -0.085 0.000 2.389 315 H HA 0.071 4.630 4.556 0.005 0.000 0.299 315 H C 2.422 177.736 175.328 -0.022 0.000 1.081 315 H CA 1.307 57.320 56.048 -0.057 0.000 1.345 315 H CB -0.069 29.650 29.762 -0.071 0.000 1.393 315 H HN 0.232 nan 8.280 nan 0.000 0.520 316 R N 0.281 120.821 120.500 0.066 0.000 2.152 316 R HA -0.055 4.288 4.340 0.005 0.000 0.232 316 R C 1.801 178.076 176.300 -0.041 0.000 1.117 316 R CA 1.213 57.329 56.100 0.027 0.000 0.981 316 R CB 0.108 30.458 30.300 0.083 0.000 0.870 316 R HN 0.147 nan 8.270 nan 0.000 0.451 317 S N 1.364 117.049 115.700 -0.025 0.000 2.603 317 S HA -0.016 4.457 4.470 0.005 0.000 0.220 317 S C 1.667 176.207 174.600 -0.100 0.000 0.967 317 S CA 0.390 58.554 58.200 -0.060 0.000 0.920 317 S CB -0.045 63.154 63.200 -0.003 0.000 0.773 317 S HN 0.450 nan 8.310 nan 0.000 0.529 318 I N 0.908 121.391 120.570 -0.146 0.000 2.700 318 I HA -0.041 4.132 4.170 0.005 0.000 0.261 318 I C 1.942 177.993 176.117 -0.110 0.000 1.219 318 I CA 1.174 62.388 61.300 -0.143 0.000 1.463 318 I CB -1.759 36.113 38.000 -0.214 0.000 1.092 318 I HN 0.155 nan 8.210 nan 0.000 0.452 319 A N 1.738 124.491 122.820 -0.111 0.000 1.969 319 A HA 0.080 4.403 4.320 0.005 0.000 0.218 319 A C 1.452 178.990 177.584 -0.076 0.000 1.169 319 A CA 1.476 53.462 52.037 -0.085 0.000 0.635 319 A CB -0.819 18.132 19.000 -0.082 0.000 0.810 319 A HN 0.500 nan 8.150 nan 0.000 0.445 320 V N -3.926 115.925 119.914 -0.104 0.000 2.881 320 V HA 0.664 4.787 4.120 0.005 0.000 0.316 320 V C -0.604 175.478 176.094 -0.019 0.000 1.070 320 V CA -1.151 61.100 62.300 -0.082 0.000 0.976 320 V CB 1.648 33.326 31.823 -0.241 0.000 1.038 320 V HN 0.183 nan 8.190 nan 0.000 0.446 321 K N 2.248 122.675 120.400 0.045 0.000 2.682 321 K HA 0.451 4.774 4.320 0.005 0.000 0.189 321 K C -0.660 176.020 176.600 0.133 0.000 1.062 321 K CA -0.242 56.085 56.287 0.067 0.000 0.997 321 K CB 0.647 33.174 32.500 0.045 0.000 1.405 321 K HN 0.926 nan 8.250 nan 0.000 0.588 322 D N -0.217 120.302 120.400 0.198 0.000 2.293 322 D HA 0.073 4.716 4.640 0.005 0.000 0.087 322 D C 0.603 177.119 176.300 0.360 0.000 1.480 322 D CA 0.658 54.824 54.000 0.278 0.000 1.256 322 D CB 0.124 41.151 40.800 0.377 0.000 2.592 322 D HN 0.311 nan 8.370 nan 0.000 0.209 323 G N 0.653 109.772 108.800 0.532 0.000 3.356 323 G HA2 0.617 4.580 3.960 0.005 0.000 0.178 323 G HA3 0.617 4.580 3.960 0.005 0.000 0.178 323 G C -0.390 174.719 174.900 0.348 0.000 1.130 323 G CA 0.053 45.513 45.100 0.599 0.000 0.800 323 G HN 0.468 nan 8.290 nan 0.000 0.669 324 I N -1.716 119.049 120.570 0.325 0.000 2.934 324 I HA 0.700 4.873 4.170 0.005 0.000 0.306 324 I C -1.285 174.839 176.117 0.012 0.000 1.110 324 I CA -1.198 60.146 61.300 0.074 0.000 1.019 324 I CB 2.410 40.392 38.000 -0.030 0.000 1.227 324 I HN 0.189 nan 8.210 nan 0.000 0.434 325 L N 4.887 126.081 121.223 -0.049 0.000 2.296 325 L HA 0.544 4.887 4.340 0.005 0.000 0.286 325 L C -0.241 176.635 176.870 0.010 0.000 1.023 325 L CA -0.618 54.190 54.840 -0.052 0.000 0.812 325 L CB 1.531 43.536 42.059 -0.091 0.000 1.223 325 L HN 0.517 nan 8.230 nan 0.000 0.421 326 L N 1.798 123.025 121.223 0.006 0.000 2.454 326 L HA 0.398 4.741 4.340 0.005 0.000 0.256 326 L C 1.660 178.562 176.870 0.053 0.000 1.136 326 L CA -0.325 54.534 54.840 0.032 0.000 0.804 326 L CB 0.848 42.913 42.059 0.010 0.000 1.181 326 L HN 0.768 nan 8.230 nan 0.000 0.469 327 A N 0.221 123.084 122.820 0.072 0.000 1.958 327 A HA -0.207 4.116 4.320 0.005 0.000 0.221 327 A C 1.948 179.557 177.584 0.042 0.000 1.178 327 A CA 2.411 54.484 52.037 0.060 0.000 0.642 327 A CB -1.205 17.832 19.000 0.062 0.000 0.816 327 A HN 0.902 nan 8.150 nan 0.000 0.453 328 T N -3.628 110.948 114.554 0.037 0.000 3.215 328 T HA 0.361 4.714 4.350 0.005 0.000 0.254 328 T C 1.413 176.128 174.700 0.025 0.000 1.149 328 T CA 1.013 63.131 62.100 0.029 0.000 1.042 328 T CB -0.490 68.393 68.868 0.026 0.000 0.966 328 T HN 1.782 nan 8.240 nan 0.000 0.534 329 G N 0.849 109.664 108.800 0.024 0.000 2.189 329 G HA2 -0.236 3.727 3.960 0.005 0.000 0.267 329 G HA3 -0.236 3.727 3.960 0.005 0.000 0.267 329 G C 0.037 174.947 174.900 0.017 0.000 0.975 329 G CA 0.187 45.297 45.100 0.016 0.000 0.644 329 G HN 0.654 nan 8.290 nan 0.000 0.537 330 L N 1.429 122.666 121.223 0.022 0.000 2.416 330 L HA 0.461 4.804 4.340 0.005 0.000 0.272 330 L C 0.201 177.098 176.870 0.045 0.000 1.161 330 L CA -0.179 54.681 54.840 0.033 0.000 0.845 330 L CB 0.491 42.563 42.059 0.022 0.000 1.119 330 L HN 0.276 nan 8.230 nan 0.000 0.464 331 H N 4.720 123.734 119.070 -0.093 0.000 2.705 331 H HA 0.279 4.838 4.556 0.005 0.000 0.291 331 H C -0.965 174.170 175.328 -0.322 0.000 1.085 331 H CA -0.519 55.403 56.048 -0.211 0.000 1.357 331 H CB 0.704 30.302 29.762 -0.274 0.000 1.419 331 H HN 0.339 nan 8.280 nan 0.000 0.462 332 V N 7.692 127.635 119.914 0.048 0.000 2.353 332 V HA 0.078 4.201 4.120 0.005 0.000 0.264 332 V C 0.189 176.207 176.094 -0.127 0.000 1.049 332 V CA -0.517 61.741 62.300 -0.071 0.000 0.896 332 V CB -0.379 31.438 31.823 -0.010 0.000 1.025 332 V HN 0.827 nan 8.190 nan 0.000 0.475 333 H N 3.027 121.999 119.070 -0.164 0.000 2.690 333 H HA 0.202 4.760 4.556 0.004 0.000 0.365 333 H C 1.331 176.552 175.328 -0.178 0.000 1.142 333 H CA 0.048 55.975 56.048 -0.201 0.000 1.417 333 H CB 0.625 30.223 29.762 -0.272 0.000 1.446 333 H HN 0.499 nan 8.280 nan 0.000 0.599 334 R N 1.995 122.533 120.500 0.063 0.000 2.119 334 R HA -0.252 4.091 4.340 0.005 0.000 0.246 334 R C 1.790 178.006 176.300 -0.140 0.000 1.146 334 R CA 2.040 58.109 56.100 -0.051 0.000 0.962 334 R CB -0.171 30.242 30.300 0.188 0.000 0.863 334 R HN 0.869 nan 8.270 nan 0.000 0.442 335 N N -0.303 118.348 118.700 -0.082 0.000 2.289 335 N HA -0.123 4.620 4.740 0.005 0.000 0.184 335 N C 1.241 176.695 175.510 -0.093 0.000 1.016 335 N CA 1.669 54.666 53.050 -0.089 0.000 0.872 335 N CB -0.247 38.184 38.487 -0.093 0.000 0.973 335 N HN 0.134 nan 8.380 nan 0.000 0.433 336 S N 0.909 116.523 115.700 -0.142 0.000 2.383 336 S HA 0.078 4.551 4.470 0.005 0.000 0.227 336 S C 2.227 176.687 174.600 -0.232 0.000 1.026 336 S CA 0.918 59.022 58.200 -0.160 0.000 0.981 336 S CB -0.290 62.819 63.200 -0.151 0.000 0.818 336 S HN 0.660 nan 8.310 nan 0.000 0.472 337 A N 1.409 123.979 122.820 -0.416 0.000 1.930 337 A HA -0.117 4.206 4.320 0.005 0.000 0.217 337 A C 1.849 179.274 177.584 -0.264 0.000 1.175 337 A CA 1.101 52.847 52.037 -0.485 0.000 0.627 337 A CB -0.759 17.584 19.000 -1.095 0.000 0.815 337 A HN 0.560 nan 8.150 nan 0.000 0.443 338 H N -0.649 118.286 119.070 -0.226 0.000 2.395 338 H HA -0.028 4.530 4.556 0.003 0.000 0.299 338 H C 2.334 177.614 175.328 -0.081 0.000 1.070 338 H CA 1.459 57.443 56.048 -0.108 0.000 1.356 338 H CB 0.075 29.789 29.762 -0.080 0.000 1.401 338 H HN 0.475 nan 8.280 nan 0.000 0.524 339 S N 0.405 116.116 115.700 0.017 0.000 2.423 339 S HA -0.053 4.420 4.470 0.005 0.000 0.231 339 S C 2.153 176.735 174.600 -0.030 0.000 1.014 339 S CA 0.705 58.899 58.200 -0.011 0.000 0.965 339 S CB -0.011 63.169 63.200 -0.032 0.000 0.785 339 S HN 0.463 nan 8.310 nan 0.000 0.495 340 A N 0.210 122.992 122.820 -0.065 0.000 2.251 340 A HA 0.498 4.821 4.320 0.005 0.000 0.209 340 A C 1.551 179.115 177.584 -0.034 0.000 1.187 340 A CA 0.689 52.688 52.037 -0.063 0.000 0.823 340 A CB -0.706 18.225 19.000 -0.115 0.000 0.846 340 A HN 0.809 nan 8.150 nan 0.000 0.486 341 G N -1.320 107.461 108.800 -0.031 0.000 2.143 341 G HA2 -0.202 3.761 3.960 0.005 0.000 0.248 341 G HA3 -0.202 3.761 3.960 0.005 0.000 0.248 341 G C 0.574 175.478 174.900 0.008 0.000 0.991 341 G CA 0.734 45.834 45.100 -0.000 0.000 0.689 341 G HN 1.625 nan 8.290 nan 0.000 0.522 342 V N -2.663 117.214 119.914 -0.063 0.000 2.988 342 V HA 0.698 4.821 4.120 0.005 0.000 0.356 342 V C 1.862 177.870 176.094 -0.143 0.000 1.380 342 V CA 0.906 63.177 62.300 -0.048 0.000 1.184 342 V CB -0.008 31.846 31.823 0.051 0.000 1.204 342 V HN 0.748 nan 8.190 nan 0.000 0.530 343 G N 1.387 109.963 108.800 -0.373 0.000 2.440 343 G HA2 -0.170 3.793 3.960 0.005 0.000 0.218 343 G HA3 -0.170 3.793 3.960 0.005 0.000 0.218 343 G C 1.558 176.199 174.900 -0.432 0.000 1.154 343 G CA 1.363 45.912 45.100 -0.919 0.000 0.767 343 G HN 0.866 nan 8.290 nan 0.000 0.552 344 A N 0.522 123.205 122.820 -0.229 0.000 1.902 344 A HA 0.058 4.381 4.320 0.005 0.000 0.217 344 A C 2.333 179.868 177.584 -0.080 0.000 1.181 344 A CA 1.363 53.345 52.037 -0.092 0.000 0.623 344 A CB -0.312 18.649 19.000 -0.065 0.000 0.818 344 A HN 0.329 nan 8.150 nan 0.000 0.443 345 I N -1.519 118.965 120.570 -0.144 0.000 2.353 345 I HA -0.129 4.044 4.170 0.005 0.000 0.248 345 I C 2.142 178.238 176.117 -0.035 0.000 1.119 345 I CA 1.235 62.443 61.300 -0.154 0.000 1.417 345 I CB -0.763 37.063 38.000 -0.290 0.000 1.078 345 I HN 0.422 nan 8.210 nan 0.000 0.421 346 F N 2.124 122.049 119.950 -0.041 0.000 2.126 346 F HA -0.274 4.255 4.527 0.004 0.000 0.299 346 F C 2.095 177.914 175.800 0.032 0.000 1.096 346 F CA 1.976 60.018 58.000 0.069 0.000 1.255 346 F CB -0.244 38.819 39.000 0.106 0.000 0.997 346 F HN 0.139 nan 8.300 nan 0.000 0.479 347 D N -0.186 120.341 120.400 0.211 0.000 2.218 347 D HA -0.124 4.519 4.640 0.005 0.000 0.204 347 D C 2.351 178.651 176.300 0.001 0.000 0.976 347 D CA 0.767 54.850 54.000 0.138 0.000 0.853 347 D CB -0.266 40.641 40.800 0.178 0.000 0.939 347 D HN 0.315 nan 8.370 nan 0.000 0.481 348 R N 0.356 120.830 120.500 -0.044 0.000 2.075 348 R HA -0.033 4.310 4.340 0.005 0.000 0.232 348 R C 2.357 178.582 176.300 -0.125 0.000 1.126 348 R CA 0.475 56.527 56.100 -0.081 0.000 0.963 348 R CB -0.725 29.513 30.300 -0.102 0.000 0.858 348 R HN 0.145 nan 8.270 nan 0.000 0.435 349 V N 1.676 121.480 119.914 -0.184 0.000 2.332 349 V HA -0.245 3.878 4.120 0.005 0.000 0.248 349 V C 2.373 178.358 176.094 -0.183 0.000 1.055 349 V CA 1.488 63.660 62.300 -0.213 0.000 1.038 349 V CB -0.437 31.228 31.823 -0.264 0.000 0.651 349 V HN 0.133 nan 8.190 nan 0.000 0.450 350 L N 0.596 121.698 121.223 -0.201 0.000 1.994 350 L HA -0.146 4.197 4.340 0.005 0.000 0.208 350 L C 2.857 179.683 176.870 -0.074 0.000 1.071 350 L CA 2.845 57.605 54.840 -0.134 0.000 0.745 350 L CB -1.420 40.587 42.059 -0.085 0.000 0.892 350 L HN 0.655 nan 8.230 nan 0.000 0.431 351 T N -4.294 110.227 114.554 -0.056 0.000 2.896 351 T HA -0.080 4.273 4.350 0.005 0.000 0.263 351 T C 1.639 176.308 174.700 -0.052 0.000 1.050 351 T CA 1.037 63.113 62.100 -0.040 0.000 1.140 351 T CB -0.229 68.626 68.868 -0.022 0.000 0.877 351 T HN 0.369 nan 8.240 nan 0.000 0.457 352 E N 0.412 120.571 120.200 -0.069 0.000 2.250 352 E HA 0.261 4.614 4.350 0.005 0.000 0.192 352 E C 1.869 178.419 176.600 -0.084 0.000 0.986 352 E CA 0.383 56.739 56.400 -0.074 0.000 0.849 352 E CB 0.148 29.799 29.700 -0.081 0.000 0.797 352 E HN 0.471 nan 8.360 nan 0.000 0.482 353 L N -0.681 120.484 121.223 -0.098 0.000 2.590 353 L HA 0.051 4.394 4.340 0.005 0.000 0.181 353 L C 2.221 179.041 176.870 -0.084 0.000 1.134 353 L CA 0.115 54.894 54.840 -0.102 0.000 0.850 353 L CB -0.316 41.659 42.059 -0.140 0.000 1.172 353 L HN -0.068 nan 8.230 nan 0.000 0.498 354 V N 0.635 120.497 119.914 -0.087 0.000 2.233 354 V HA -0.303 3.820 4.120 0.005 0.000 0.247 354 V C 2.788 178.843 176.094 -0.066 0.000 1.050 354 V CA 2.457 64.712 62.300 -0.074 0.000 1.010 354 V CB -0.891 30.889 31.823 -0.071 0.000 0.637 354 V HN 0.642 nan 8.190 nan 0.000 0.444 355 S N -0.435 115.232 115.700 -0.056 0.000 2.402 355 S HA -0.190 4.283 4.470 0.005 0.000 0.229 355 S C 1.968 176.541 174.600 -0.046 0.000 1.021 355 S CA 0.979 59.152 58.200 -0.045 0.000 0.974 355 S CB -0.346 62.834 63.200 -0.033 0.000 0.800 355 S HN 0.452 nan 8.310 nan 0.000 0.484 356 K N 1.322 121.692 120.400 -0.049 0.000 2.057 356 K HA 0.158 4.481 4.320 0.005 0.000 0.206 356 K C 2.160 178.734 176.600 -0.044 0.000 1.050 356 K CA 1.320 57.579 56.287 -0.047 0.000 0.935 356 K CB -0.659 31.811 32.500 -0.052 0.000 0.715 356 K HN 0.505 nan 8.250 nan 0.000 0.439 357 M N -0.005 119.569 119.600 -0.044 0.000 2.132 357 M HA -0.114 4.369 4.480 0.005 0.000 0.263 357 M C 2.386 178.657 176.300 -0.047 0.000 1.065 357 M CA 1.395 56.679 55.300 -0.026 0.000 1.122 357 M CB -0.229 32.365 32.600 -0.010 0.000 1.365 357 M HN 0.060 nan 8.290 nan 0.000 0.411 358 R N 0.631 121.091 120.500 -0.066 0.000 2.073 358 R HA -0.174 4.169 4.340 0.005 0.000 0.234 358 R C 1.494 177.765 176.300 -0.050 0.000 1.134 358 R CA 1.933 57.992 56.100 -0.067 0.000 0.952 358 R CB -0.222 30.041 30.300 -0.063 0.000 0.850 358 R HN 0.267 nan 8.270 nan 0.000 0.433 359 D N 0.669 121.043 120.400 -0.044 0.000 2.158 359 D HA -0.208 4.434 4.640 0.005 0.000 0.197 359 D C 1.748 178.020 176.300 -0.046 0.000 0.995 359 D CA 1.916 55.893 54.000 -0.040 0.000 0.846 359 D CB -0.083 40.695 40.800 -0.037 0.000 0.941 359 D HN 0.512 nan 8.370 nan 0.000 0.456 360 M N -1.456 118.113 119.600 -0.052 0.000 2.371 360 M HA 0.191 4.674 4.480 0.005 0.000 0.246 360 M C -0.386 175.863 176.300 -0.085 0.000 1.103 360 M CA 0.083 55.339 55.300 -0.073 0.000 1.010 360 M CB 0.711 33.269 32.600 -0.071 0.000 1.457 360 M HN -0.336 nan 8.290 nan 0.000 0.486 361 Q N 1.945 121.713 119.800 -0.054 0.000 2.451 361 Q HA -0.161 4.182 4.340 0.005 0.000 0.305 361 Q C -0.209 175.794 176.000 0.004 0.000 1.345 361 Q CA 1.074 56.858 55.803 -0.032 0.000 0.854 361 Q CB -1.876 26.843 28.738 -0.033 0.000 1.162 361 Q HN 0.836 nan 8.270 nan 0.000 0.440 362 M N 1.768 121.395 119.600 0.044 0.000 2.290 362 M HA -0.058 4.425 4.480 0.005 0.000 0.356 362 M C 0.581 177.047 176.300 0.276 0.000 1.448 362 M CA 0.674 56.048 55.300 0.124 0.000 0.993 362 M CB 0.324 33.017 32.600 0.155 0.000 1.934 362 M HN 0.265 nan 8.290 nan 0.000 0.461 363 D N 4.374 124.910 120.400 0.227 0.000 2.466 363 D HA 0.214 4.857 4.640 0.005 0.000 0.262 363 D C 0.280 176.628 176.300 0.080 0.000 1.177 363 D CA -0.436 53.711 54.000 0.245 0.000 1.035 363 D CB 0.652 41.631 40.800 0.298 0.000 1.105 363 D HN 0.581 nan 8.370 nan 0.000 0.551 364 K N -1.022 119.408 120.400 0.051 0.000 2.209 364 K HA -0.083 4.240 4.320 0.005 0.000 0.204 364 K C 1.815 178.357 176.600 -0.097 0.000 1.048 364 K CA 1.295 57.526 56.287 -0.094 0.000 0.940 364 K CB -0.222 32.276 32.500 -0.004 0.000 0.729 364 K HN 0.437 nan 8.250 nan 0.000 0.451 365 T N 1.313 115.827 114.554 -0.066 0.000 2.737 365 T HA -0.117 4.236 4.350 0.005 0.000 0.265 365 T C 1.528 176.130 174.700 -0.163 0.000 1.038 365 T CA 1.304 63.290 62.100 -0.190 0.000 1.144 365 T CB -0.101 68.477 68.868 -0.483 0.000 0.866 365 T HN 0.324 nan 8.240 nan 0.000 0.434 366 E N 0.703 120.870 120.200 -0.055 0.000 2.110 366 E HA -0.083 4.270 4.350 0.005 0.000 0.193 366 E C 2.129 178.714 176.600 -0.025 0.000 0.988 366 E CA 0.690 57.111 56.400 0.035 0.000 0.804 366 E CB -0.239 29.557 29.700 0.160 0.000 0.745 366 E HN 0.220 nan 8.360 nan 0.000 0.458 367 L N 0.821 121.966 121.223 -0.129 0.000 2.017 367 L HA -0.044 4.299 4.340 0.005 0.000 0.208 367 L C 2.206 179.002 176.870 -0.124 0.000 1.073 367 L CA 2.294 57.005 54.840 -0.215 0.000 0.745 367 L CB -0.931 40.809 42.059 -0.532 0.000 0.894 367 L HN 0.091 nan 8.230 nan 0.000 0.432 368 G N -1.310 107.443 108.800 -0.077 0.000 2.422 368 G HA2 -0.263 3.700 3.960 0.005 0.000 0.218 368 G HA3 -0.263 3.700 3.960 0.005 0.000 0.218 368 G C 1.565 176.533 174.900 0.112 0.000 1.146 368 G CA 1.008 46.144 45.100 0.059 0.000 0.769 368 G HN 0.547 nan 8.290 nan 0.000 0.547 369 C N 0.116 119.449 119.300 0.056 0.000 2.446 369 C HA 0.137 4.600 4.460 0.005 0.000 0.277 369 C C 2.885 177.948 174.990 0.122 0.000 1.275 369 C CA 0.315 59.394 59.018 0.101 0.000 1.727 369 C CB -0.982 26.815 27.740 0.096 0.000 2.010 369 C HN 0.426 nan 8.230 nan 0.000 0.486 370 L N 0.293 121.558 121.223 0.070 0.000 2.046 370 L HA -0.159 4.184 4.340 0.005 0.000 0.208 370 L C 2.855 179.746 176.870 0.035 0.000 1.077 370 L CA 1.545 56.412 54.840 0.044 0.000 0.747 370 L CB -0.610 41.441 42.059 -0.013 0.000 0.896 370 L HN 0.377 nan 8.230 nan 0.000 0.432 371 R N -0.236 120.275 120.500 0.018 0.000 2.092 371 R HA -0.089 4.254 4.340 0.005 0.000 0.231 371 R C 2.407 178.828 176.300 0.202 0.000 1.119 371 R CA 1.159 57.256 56.100 -0.004 0.000 0.970 371 R CB -0.406 29.760 30.300 -0.222 0.000 0.864 371 R HN 0.326 nan 8.270 nan 0.000 0.440 372 A N 1.273 124.249 122.820 0.260 0.000 1.930 372 A HA -0.113 4.210 4.320 0.005 0.000 0.217 372 A C 2.124 179.763 177.584 0.093 0.000 1.175 372 A CA 1.070 53.177 52.037 0.117 0.000 0.627 372 A CB -0.393 18.677 19.000 0.118 0.000 0.815 372 A HN 0.162 nan 8.150 nan 0.000 0.443 373 I N -0.489 120.193 120.570 0.187 0.000 2.179 373 I HA -0.211 3.962 4.170 0.005 0.000 0.242 373 I C 2.329 178.545 176.117 0.165 0.000 1.088 373 I CA 1.128 62.570 61.300 0.237 0.000 1.357 373 I CB -0.278 37.852 38.000 0.216 0.000 1.051 373 I HN 0.150 nan 8.210 nan 0.000 0.409 374 V N 0.774 120.740 119.914 0.087 0.000 2.407 374 V HA -0.279 3.844 4.120 0.005 0.000 0.248 374 V C 2.368 178.490 176.094 0.047 0.000 1.055 374 V CA 1.661 63.987 62.300 0.043 0.000 1.049 374 V CB -0.535 31.277 31.823 -0.019 0.000 0.662 374 V HN 0.371 nan 8.190 nan 0.000 0.455 375 L N -0.528 120.702 121.223 0.012 0.000 2.017 375 L HA -0.027 4.316 4.340 0.005 0.000 0.208 375 L C 1.184 178.043 176.870 -0.018 0.000 1.073 375 L CA 1.810 56.611 54.840 -0.065 0.000 0.745 375 L CB -0.523 41.376 42.059 -0.267 0.000 0.894 375 L HN 0.261 nan 8.230 nan 0.000 0.432 376 F N 1.248 121.296 119.950 0.163 0.000 2.659 376 F HA 0.238 4.768 4.527 0.005 0.000 0.360 376 F C 0.552 176.419 175.800 0.113 0.000 1.218 376 F CA -0.744 57.341 58.000 0.142 0.000 1.317 376 F CB -1.452 37.618 39.000 0.116 0.000 1.697 376 F HN 0.123 nan 8.300 nan 0.000 0.637 377 N N 4.212 123.059 118.700 0.245 0.000 2.469 377 N HA 0.175 4.918 4.740 0.005 0.000 0.239 377 N C -1.594 174.002 175.510 0.144 0.000 1.053 377 N CA -2.457 50.692 53.050 0.165 0.000 0.937 377 N CB 1.101 39.656 38.487 0.114 0.000 1.163 377 N HN 0.042 nan 8.380 nan 0.000 0.509 378 P HA -0.047 nan 4.420 nan 0.000 0.228 378 P C -0.128 177.216 177.300 0.073 0.000 1.151 378 P CA 0.804 63.961 63.100 0.095 0.000 0.770 378 P CB 0.563 32.312 31.700 0.083 0.000 0.786 379 D N -0.403 120.039 120.400 0.070 0.000 2.355 379 D HA 0.018 4.661 4.640 0.005 0.000 0.218 379 D C 0.434 176.767 176.300 0.055 0.000 1.004 379 D CA 0.414 54.446 54.000 0.053 0.000 0.880 379 D CB -0.083 40.743 40.800 0.044 0.000 0.911 379 D HN 0.120 nan 8.370 nan 0.000 0.528 380 S N 2.090 117.832 115.700 0.069 0.000 2.546 380 S HA 0.021 4.494 4.470 0.005 0.000 0.290 380 S C 0.565 175.201 174.600 0.060 0.000 1.290 380 S CA -0.179 58.063 58.200 0.071 0.000 1.069 380 S CB 0.868 64.123 63.200 0.092 0.000 0.846 380 S HN -0.006 nan 8.310 nan 0.000 0.495 381 K N 1.835 122.268 120.400 0.055 0.000 2.298 381 K HA 0.378 4.701 4.320 0.005 0.000 0.280 381 K C 1.344 177.971 176.600 0.045 0.000 1.032 381 K CA 0.388 56.703 56.287 0.046 0.000 0.958 381 K CB 0.348 32.873 32.500 0.042 0.000 0.978 381 K HN 0.976 nan 8.250 nan 0.000 0.472 382 G N 1.384 110.207 108.800 0.037 0.000 2.194 382 G HA2 -0.249 3.713 3.960 0.005 0.000 0.236 382 G HA3 -0.249 3.713 3.960 0.005 0.000 0.236 382 G C 0.103 175.022 174.900 0.031 0.000 0.987 382 G CA -0.312 44.807 45.100 0.033 0.000 0.635 382 G HN 0.447 nan 8.290 nan 0.000 0.520 383 L N 1.906 123.150 121.223 0.035 0.000 2.525 383 L HA 0.233 4.576 4.340 0.005 0.000 0.278 383 L C 2.183 179.064 176.870 0.019 0.000 1.218 383 L CA 0.549 55.408 54.840 0.031 0.000 0.878 383 L CB 0.957 43.040 42.059 0.040 0.000 1.127 383 L HN 0.427 nan 8.230 nan 0.000 0.492 384 S N 1.556 117.263 115.700 0.011 0.000 2.489 384 S HA -0.093 4.380 4.470 0.005 0.000 0.228 384 S C 0.704 175.305 174.600 0.001 0.000 0.995 384 S CA 0.435 58.638 58.200 0.004 0.000 0.934 384 S CB -0.195 63.004 63.200 -0.002 0.000 0.771 384 S HN 0.838 nan 8.310 nan 0.000 0.522 385 N N 0.605 119.305 118.700 0.001 0.000 2.976 385 N HA 0.256 4.999 4.740 0.005 0.000 0.220 385 N C -2.943 172.568 175.510 0.001 0.000 1.428 385 N CA -1.125 51.922 53.050 -0.004 0.000 0.748 385 N CB 1.217 39.695 38.487 -0.016 0.000 1.484 385 N HN -0.069 nan 8.380 nan 0.000 0.578 386 P HA -0.050 nan 4.420 nan 0.000 0.218 386 P C 1.169 178.474 177.300 0.008 0.000 1.149 386 P CA 0.803 63.915 63.100 0.021 0.000 0.817 386 P CB 0.303 32.019 31.700 0.027 0.000 0.785 387 A N 0.883 123.701 122.820 -0.004 0.000 1.972 387 A HA -0.236 4.087 4.320 0.005 0.000 0.219 387 A C 2.223 179.781 177.584 -0.043 0.000 1.169 387 A CA 1.823 53.849 52.037 -0.017 0.000 0.635 387 A CB -1.145 17.844 19.000 -0.019 0.000 0.810 387 A HN 0.407 nan 8.150 nan 0.000 0.446 388 E N -0.431 119.739 120.200 -0.050 0.000 2.152 388 E HA -0.073 4.280 4.350 0.005 0.000 0.192 388 E C 1.591 178.120 176.600 -0.118 0.000 0.983 388 E CA 1.278 57.625 56.400 -0.088 0.000 0.818 388 E CB -0.425 29.228 29.700 -0.077 0.000 0.758 388 E HN 0.257 nan 8.360 nan 0.000 0.467 389 V N 1.666 121.545 119.914 -0.059 0.000 2.427 389 V HA -0.223 3.900 4.120 0.005 0.000 0.248 389 V C 2.433 178.498 176.094 -0.050 0.000 1.051 389 V CA 2.136 64.417 62.300 -0.031 0.000 1.048 389 V CB -0.495 31.381 31.823 0.088 0.000 0.666 389 V HN 0.356 nan 8.190 nan 0.000 0.456 390 E N 0.285 120.472 120.200 -0.022 0.000 2.106 390 E HA -0.197 4.156 4.350 0.005 0.000 0.192 390 E C 2.207 178.759 176.600 -0.080 0.000 0.984 390 E CA 1.246 57.644 56.400 -0.005 0.000 0.806 390 E CB -0.185 29.525 29.700 0.017 0.000 0.750 390 E HN 0.577 nan 8.360 nan 0.000 0.458 391 A N 0.401 123.142 122.820 -0.132 0.000 1.969 391 A HA -0.109 4.214 4.320 0.005 0.000 0.218 391 A C 1.973 179.380 177.584 -0.296 0.000 1.169 391 A CA 0.737 52.660 52.037 -0.189 0.000 0.635 391 A CB -0.273 18.622 19.000 -0.174 0.000 0.810 391 A HN 0.263 nan 8.150 nan 0.000 0.445 392 L N -0.298 120.688 121.223 -0.395 0.000 2.109 392 L HA -0.014 4.329 4.340 0.005 0.000 0.207 392 L C 2.475 179.046 176.870 -0.498 0.000 1.086 392 L CA 1.916 56.367 54.840 -0.649 0.000 0.760 392 L CB -0.837 40.514 42.059 -1.179 0.000 0.910 392 L HN 0.554 nan 8.230 nan 0.000 0.437 393 R N 0.350 120.696 120.500 -0.257 0.000 2.081 393 R HA -0.216 4.127 4.340 0.005 0.000 0.235 393 R C 2.082 178.237 176.300 -0.241 0.000 1.131 393 R CA 1.757 57.866 56.100 0.015 0.000 0.960 393 R CB -0.064 30.346 30.300 0.184 0.000 0.856 393 R HN 0.541 nan 8.270 nan 0.000 0.436 394 E N 0.686 120.604 120.200 -0.470 0.000 2.153 394 E HA -0.172 4.181 4.350 0.005 0.000 0.194 394 E C 1.682 177.825 176.600 -0.762 0.000 0.988 394 E CA 1.356 57.100 56.400 -1.093 0.000 0.811 394 E CB -0.164 29.209 29.700 -0.546 0.000 0.746 394 E HN 0.336 nan 8.360 nan 0.000 0.466 395 K N 0.616 120.773 120.400 -0.405 0.000 2.057 395 K HA -0.083 4.240 4.320 0.005 0.000 0.207 395 K C 2.164 178.669 176.600 -0.158 0.000 1.049 395 K CA 1.440 57.575 56.287 -0.253 0.000 0.931 395 K CB -0.174 32.190 32.500 -0.228 0.000 0.714 395 K HN 0.043 nan 8.250 nan 0.000 0.440 396 V N 1.172 121.026 119.914 -0.100 0.000 2.261 396 V HA -0.266 3.857 4.120 0.005 0.000 0.246 396 V C 2.252 178.427 176.094 0.135 0.000 1.047 396 V CA 1.912 64.253 62.300 0.068 0.000 1.015 396 V CB -0.677 31.271 31.823 0.209 0.000 0.642 396 V HN 0.359 nan 8.190 nan 0.000 0.446 397 Y N 0.907 121.307 120.300 0.167 0.000 2.516 397 Y HA 0.316 4.869 4.550 0.005 0.000 0.291 397 Y C 2.193 178.184 175.900 0.152 0.000 1.131 397 Y CA 0.547 58.799 58.100 0.254 0.000 1.281 397 Y CB -1.171 37.492 38.460 0.338 0.000 1.013 397 Y HN 0.071 nan 8.280 nan 0.000 0.554 398 A N 0.286 123.158 122.820 0.087 0.000 1.929 398 A HA -0.081 4.242 4.320 0.005 0.000 0.216 398 A C 2.352 179.931 177.584 -0.009 0.000 1.176 398 A CA 1.528 53.584 52.037 0.032 0.000 0.628 398 A CB -0.988 17.969 19.000 -0.071 0.000 0.816 398 A HN 0.448 nan 8.150 nan 0.000 0.444 399 S N -0.448 115.263 115.700 0.020 0.000 2.406 399 S HA 0.013 4.485 4.470 0.005 0.000 0.228 399 S C 1.811 176.469 174.600 0.097 0.000 1.020 399 S CA 0.804 59.028 58.200 0.040 0.000 0.965 399 S CB -0.287 62.935 63.200 0.037 0.000 0.798 399 S HN 0.527 nan 8.310 nan 0.000 0.488 400 L N 1.447 122.760 121.223 0.149 0.000 2.056 400 L HA -0.107 4.236 4.340 0.005 0.000 0.207 400 L C 2.580 179.552 176.870 0.171 0.000 1.078 400 L CA 1.691 56.678 54.840 0.244 0.000 0.749 400 L CB -0.426 41.864 42.059 0.385 0.000 0.901 400 L HN 0.406 nan 8.230 nan 0.000 0.433 401 E N -0.108 119.964 120.200 -0.214 0.000 2.077 401 E HA -0.250 4.103 4.350 0.005 0.000 0.193 401 E C 2.048 178.528 176.600 -0.201 0.000 0.989 401 E CA 1.284 57.284 56.400 -0.667 0.000 0.800 401 E CB -0.025 28.876 29.700 -1.332 0.000 0.746 401 E HN 0.568 nan 8.360 nan 0.000 0.452 402 A N 0.343 123.111 122.820 -0.088 0.000 1.902 402 A HA -0.204 4.119 4.320 0.005 0.000 0.217 402 A C 2.061 179.690 177.584 0.075 0.000 1.181 402 A CA 1.507 53.538 52.037 -0.010 0.000 0.623 402 A CB -0.976 18.021 19.000 -0.005 0.000 0.818 402 A HN 0.611 nan 8.150 nan 0.000 0.443 403 Y N 0.294 120.608 120.300 0.023 0.000 2.128 403 Y HA -0.307 4.246 4.550 0.005 0.000 0.284 403 Y C 2.560 178.528 175.900 0.113 0.000 1.154 403 Y CA 1.720 59.865 58.100 0.075 0.000 1.149 403 Y CB -0.866 37.645 38.460 0.085 0.000 0.976 403 Y HN 0.371 nan 8.280 nan 0.000 0.505 404 C N 1.157 120.524 119.300 0.111 0.000 2.432 404 C HA -0.163 4.300 4.460 0.005 0.000 0.277 404 C C 2.606 177.623 174.990 0.044 0.000 1.249 404 C CA 1.531 60.627 59.018 0.129 0.000 1.725 404 C CB -0.996 26.923 27.740 0.300 0.000 2.028 404 C HN 0.539 nan 8.230 nan 0.000 0.477 405 K N -0.357 120.060 120.400 0.027 0.000 2.148 405 K HA -0.168 4.155 4.320 0.005 0.000 0.204 405 K C 1.844 178.432 176.600 -0.019 0.000 1.050 405 K CA 1.534 57.830 56.287 0.014 0.000 0.942 405 K CB -0.304 32.200 32.500 0.005 0.000 0.724 405 K HN 0.661 nan 8.250 nan 0.000 0.446 406 H N 1.204 120.190 119.070 -0.140 0.000 2.343 406 H HA -0.018 4.541 4.556 0.005 0.000 0.303 406 H C 2.058 177.222 175.328 -0.273 0.000 1.068 406 H CA 1.655 57.602 56.048 -0.168 0.000 1.359 406 H CB 0.249 29.922 29.762 -0.149 0.000 1.402 406 H HN -0.110 nan 8.280 nan 0.000 0.515 407 K N -0.440 119.636 120.400 -0.541 0.000 2.062 407 K HA -0.049 4.274 4.320 0.005 0.000 0.205 407 K C -0.218 175.863 176.600 -0.866 0.000 1.051 407 K CA 1.117 56.884 56.287 -0.866 0.000 0.941 407 K CB 0.104 31.813 32.500 -1.318 0.000 0.719 407 K HN 0.362 nan 8.250 nan 0.000 0.440 408 Y N 0.435 120.609 120.300 -0.210 0.000 2.553 408 Y HA 0.301 4.854 4.550 0.005 0.000 0.369 408 Y C -2.033 173.816 175.900 -0.084 0.000 0.964 408 Y CA -2.499 55.530 58.100 -0.118 0.000 1.156 408 Y CB 1.009 39.427 38.460 -0.069 0.000 1.218 408 Y HN 0.119 nan 8.280 nan 0.000 0.630 409 P HA -0.240 nan 4.420 nan 0.000 0.219 409 P C 1.080 178.393 177.300 0.022 0.000 1.146 409 P CA 1.624 64.718 63.100 -0.010 0.000 0.808 409 P CB 0.471 32.136 31.700 -0.058 0.000 0.779 410 E N 0.629 120.850 120.200 0.035 0.000 2.511 410 E HA -0.124 4.229 4.350 0.005 0.000 0.196 410 E C 0.312 176.936 176.600 0.040 0.000 1.066 410 E CA 0.514 56.933 56.400 0.032 0.000 0.871 410 E CB -0.424 29.294 29.700 0.029 0.000 0.863 410 E HN 0.399 nan 8.360 nan 0.000 0.520 411 Q N 1.792 121.629 119.800 0.061 0.000 2.788 411 Q HA 0.224 4.567 4.340 0.005 0.000 0.261 411 Q C -1.935 174.101 176.000 0.059 0.000 1.029 411 Q CA -1.795 54.035 55.803 0.046 0.000 0.848 411 Q CB 1.489 30.242 28.738 0.025 0.000 1.185 411 Q HN 0.063 nan 8.270 nan 0.000 0.482 412 P HA -0.190 nan 4.420 nan 0.000 0.217 412 P C 0.876 178.221 177.300 0.075 0.000 1.148 412 P CA 1.329 64.464 63.100 0.057 0.000 0.828 412 P CB 0.298 32.022 31.700 0.040 0.000 0.783 413 G N -0.601 108.233 108.800 0.057 0.000 3.141 413 G HA2 -0.028 3.935 3.960 0.005 0.000 0.218 413 G HA3 -0.028 3.935 3.960 0.005 0.000 0.218 413 G C 1.656 176.592 174.900 0.061 0.000 1.170 413 G CA -0.256 44.878 45.100 0.057 0.000 0.769 413 G HN 0.200 nan 8.290 nan 0.000 0.546 414 R N -0.366 120.181 120.500 0.079 0.000 2.083 414 R HA -0.141 4.201 4.340 0.005 0.000 0.237 414 R C 2.061 178.439 176.300 0.130 0.000 1.137 414 R CA 1.490 57.632 56.100 0.070 0.000 0.951 414 R CB -0.406 29.931 30.300 0.063 0.000 0.851 414 R HN 0.321 nan 8.270 nan 0.000 0.434 415 F N 1.096 121.071 119.950 0.042 0.000 2.091 415 F HA -0.215 4.316 4.527 0.006 0.000 0.299 415 F C 2.079 177.890 175.800 0.018 0.000 1.103 415 F CA 1.673 59.705 58.000 0.053 0.000 1.228 415 F CB -0.785 38.255 39.000 0.066 0.000 0.984 415 F HN 0.128 nan 8.300 nan 0.000 0.477 416 A N -0.017 122.731 122.820 -0.121 0.000 1.902 416 A HA -0.238 4.085 4.320 0.005 0.000 0.217 416 A C 2.345 179.807 177.584 -0.204 0.000 1.181 416 A CA 1.859 53.743 52.037 -0.254 0.000 0.623 416 A CB -0.901 18.046 19.000 -0.088 0.000 0.818 416 A HN 0.482 nan 8.150 nan 0.000 0.443 417 K N -0.406 119.931 120.400 -0.105 0.000 2.103 417 K HA -0.091 4.232 4.320 0.005 0.000 0.207 417 K C 1.879 178.418 176.600 -0.102 0.000 1.048 417 K CA 1.335 57.571 56.287 -0.085 0.000 0.930 417 K CB -0.307 32.164 32.500 -0.049 0.000 0.716 417 K HN 0.509 nan 8.250 nan 0.000 0.444 418 L N 0.715 121.876 121.223 -0.104 0.000 2.017 418 L HA -0.216 4.127 4.340 0.005 0.000 0.208 418 L C 2.347 179.130 176.870 -0.144 0.000 1.073 418 L CA 1.166 55.953 54.840 -0.088 0.000 0.745 418 L CB -0.421 41.626 42.059 -0.021 0.000 0.894 418 L HN 0.233 nan 8.230 nan 0.000 0.432 419 L N -0.506 120.559 121.223 -0.263 0.000 2.131 419 L HA -0.211 4.132 4.340 0.005 0.000 0.210 419 L C 2.166 178.926 176.870 -0.184 0.000 1.092 419 L CA 0.992 55.672 54.840 -0.267 0.000 0.759 419 L CB -0.390 41.403 42.059 -0.444 0.000 0.903 419 L HN 0.301 nan 8.230 nan 0.000 0.435 420 L N -0.290 120.833 121.223 -0.167 0.000 2.711 420 L HA -0.038 4.305 4.340 0.005 0.000 0.242 420 L C 2.061 178.873 176.870 -0.098 0.000 1.153 420 L CA 0.030 54.797 54.840 -0.121 0.000 0.898 420 L CB -0.314 41.681 42.059 -0.106 0.000 1.044 420 L HN 0.188 nan 8.230 nan 0.000 0.437 421 R N -0.593 119.848 120.500 -0.099 0.000 2.308 421 R HA 0.182 4.525 4.340 0.005 0.000 0.202 421 R C 1.905 178.150 176.300 -0.092 0.000 0.898 421 R CA 0.264 56.311 56.100 -0.088 0.000 1.046 421 R CB 0.066 30.318 30.300 -0.080 0.000 1.026 421 R HN 0.380 nan 8.270 nan 0.000 0.512 422 L N 0.716 121.883 121.223 -0.093 0.000 2.093 422 L HA -0.085 4.258 4.340 0.005 0.000 0.208 422 L C -0.656 176.165 176.870 -0.081 0.000 1.085 422 L CA 1.388 56.177 54.840 -0.086 0.000 0.755 422 L CB -1.399 40.613 42.059 -0.078 0.000 0.904 422 L HN 0.031 nan 8.230 nan 0.000 0.435 423 P HA -0.156 nan 4.420 nan 0.000 0.216 423 P C 1.576 178.831 177.300 -0.074 0.000 1.153 423 P CA 1.707 64.766 63.100 -0.068 0.000 0.848 423 P CB 0.043 31.705 31.700 -0.063 0.000 0.787 424 A N -0.591 122.180 122.820 -0.081 0.000 1.877 424 A HA -0.189 4.134 4.320 0.005 0.000 0.216 424 A C 2.140 179.658 177.584 -0.110 0.000 1.186 424 A CA 1.486 53.469 52.037 -0.090 0.000 0.620 424 A CB -1.710 17.236 19.000 -0.090 0.000 0.822 424 A HN 0.146 nan 8.150 nan 0.000 0.443 425 L N -0.377 120.775 121.223 -0.117 0.000 2.079 425 L HA -0.144 4.199 4.340 0.005 0.000 0.210 425 L C 2.389 179.179 176.870 -0.133 0.000 1.081 425 L CA 2.371 57.126 54.840 -0.142 0.000 0.752 425 L CB -0.578 41.397 42.059 -0.141 0.000 0.896 425 L HN 0.425 nan 8.230 nan 0.000 0.433 426 R N -0.169 120.269 120.500 -0.104 0.000 2.070 426 R HA -0.127 4.216 4.340 0.005 0.000 0.233 426 R C 2.501 178.750 176.300 -0.086 0.000 1.137 426 R CA 2.121 58.168 56.100 -0.089 0.000 0.945 426 R CB -0.973 29.288 30.300 -0.065 0.000 0.845 426 R HN 0.630 nan 8.270 nan 0.000 0.430 427 S N -0.086 115.567 115.700 -0.079 0.000 2.383 427 S HA -0.088 4.385 4.470 0.005 0.000 0.227 427 S C 2.215 176.761 174.600 -0.090 0.000 1.026 427 S CA 1.341 59.500 58.200 -0.069 0.000 0.981 427 S CB -0.574 62.591 63.200 -0.058 0.000 0.818 427 S HN 0.357 nan 8.310 nan 0.000 0.472 428 I N 2.386 122.882 120.570 -0.123 0.000 2.226 428 I HA -0.077 4.096 4.170 0.005 0.000 0.245 428 I C 2.903 178.908 176.117 -0.187 0.000 1.100 428 I CA 1.129 62.327 61.300 -0.170 0.000 1.374 428 I CB -1.092 36.784 38.000 -0.206 0.000 1.057 428 I HN 0.478 nan 8.210 nan 0.000 0.413 429 G N 1.164 109.864 108.800 -0.168 0.000 2.440 429 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 429 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 429 G C 1.715 176.546 174.900 -0.115 0.000 1.154 429 G CA 0.577 45.580 45.100 -0.162 0.000 0.767 429 G HN 0.267 nan 8.290 nan 0.000 0.552 430 L N -0.194 120.981 121.223 -0.081 0.000 2.056 430 L HA -0.018 4.325 4.340 0.005 0.000 0.207 430 L C 2.934 179.806 176.870 0.003 0.000 1.078 430 L CA 0.922 55.742 54.840 -0.033 0.000 0.749 430 L CB -0.220 41.825 42.059 -0.022 0.000 0.901 430 L HN 0.045 nan 8.230 nan 0.000 0.433 431 K N -0.495 119.900 120.400 -0.009 0.000 2.148 431 K HA -0.094 4.229 4.320 0.005 0.000 0.204 431 K C 2.150 178.807 176.600 0.095 0.000 1.050 431 K CA 1.056 57.383 56.287 0.066 0.000 0.942 431 K CB -0.850 31.649 32.500 -0.001 0.000 0.724 431 K HN 0.349 nan 8.250 nan 0.000 0.446 432 C N 0.958 120.219 119.300 -0.065 0.000 2.425 432 C HA -0.030 4.433 4.460 0.005 0.000 0.277 432 C C 2.783 177.834 174.990 0.102 0.000 1.280 432 C CA 0.393 59.350 59.018 -0.100 0.000 1.744 432 C CB -0.954 26.531 27.740 -0.426 0.000 1.989 432 C HN 0.370 nan 8.230 nan 0.000 0.491 433 L N 1.074 122.359 121.223 0.104 0.000 1.994 433 L HA -0.179 4.164 4.340 0.005 0.000 0.208 433 L C 2.772 179.742 176.870 0.166 0.000 1.071 433 L CA 2.234 57.181 54.840 0.178 0.000 0.745 433 L CB -1.010 41.127 42.059 0.130 0.000 0.892 433 L HN 0.504 nan 8.230 nan 0.000 0.431 434 E N -0.356 119.918 120.200 0.122 0.000 2.265 434 E HA -0.260 4.093 4.350 0.005 0.000 0.196 434 E C 1.478 178.071 176.600 -0.012 0.000 0.996 434 E CA 1.544 57.973 56.400 0.048 0.000 0.832 434 E CB -0.201 29.503 29.700 0.007 0.000 0.756 434 E HN 0.583 nan 8.360 nan 0.000 0.491 435 H N -0.515 118.608 119.070 0.090 0.000 2.551 435 H HA 0.219 4.777 4.556 0.003 0.000 0.271 435 H C -0.318 175.095 175.328 0.141 0.000 0.984 435 H CA 0.239 56.350 56.048 0.105 0.000 1.164 435 H CB 0.565 30.397 29.762 0.117 0.000 1.437 435 H HN 0.020 nan 8.280 nan 0.000 0.550 436 L N -0.362 121.015 121.223 0.258 0.000 3.717 436 L HA -0.258 4.085 4.340 0.005 0.000 0.414 436 L C 1.246 178.295 176.870 0.298 0.000 1.228 436 L CA 0.380 55.390 54.840 0.283 0.000 0.918 436 L CB -2.672 39.521 42.059 0.224 0.000 1.865 436 L HN 0.317 nan 8.230 nan 0.000 0.922 437 F N 0.061 120.064 119.950 0.089 0.000 2.065 437 F HA -0.288 4.241 4.527 0.004 0.000 0.298 437 F C 2.097 177.871 175.800 -0.044 0.000 1.112 437 F CA 2.289 60.249 58.000 -0.066 0.000 1.212 437 F CB -0.164 38.661 39.000 -0.292 0.000 0.975 437 F HN 0.151 nan 8.300 nan 0.000 0.476 438 F N -0.787 119.417 119.950 0.423 0.000 2.134 438 F HA -0.161 4.370 4.527 0.006 0.000 0.299 438 F C 2.244 178.151 175.800 0.179 0.000 1.097 438 F CA 1.431 59.622 58.000 0.318 0.000 1.264 438 F CB -1.462 37.813 39.000 0.459 0.000 1.001 438 F HN 0.059 nan 8.300 nan 0.000 0.479 439 F N 1.401 121.513 119.950 0.271 0.000 2.134 439 F HA -0.169 4.360 4.527 0.004 0.000 0.299 439 F C 2.164 177.993 175.800 0.047 0.000 1.097 439 F CA 1.651 59.737 58.000 0.143 0.000 1.264 439 F CB -0.506 38.564 39.000 0.118 0.000 1.001 439 F HN -0.161 nan 8.300 nan 0.000 0.479 440 K N -0.260 120.120 120.400 -0.034 0.000 2.097 440 K HA -0.161 4.162 4.320 0.005 0.000 0.205 440 K C 1.954 178.391 176.600 -0.271 0.000 1.050 440 K CA 1.356 57.534 56.287 -0.182 0.000 0.938 440 K CB -0.602 31.824 32.500 -0.123 0.000 0.718 440 K HN 0.258 nan 8.250 nan 0.000 0.442 441 L N 1.736 122.791 121.223 -0.280 0.000 2.046 441 L HA -0.127 4.216 4.340 0.005 0.000 0.208 441 L C 1.922 178.689 176.870 -0.170 0.000 1.077 441 L CA 1.630 56.312 54.840 -0.264 0.000 0.747 441 L CB -0.166 41.748 42.059 -0.242 0.000 0.896 441 L HN 0.257 nan 8.230 nan 0.000 0.432 442 I N -5.709 114.766 120.570 -0.159 0.000 4.070 442 I HA 0.395 4.568 4.170 0.005 0.000 0.328 442 I C 1.750 177.710 176.117 -0.261 0.000 1.298 442 I CA 0.630 61.841 61.300 -0.149 0.000 1.173 442 I CB -0.320 37.642 38.000 -0.062 0.000 1.051 442 I HN 0.056 nan 8.210 nan 0.000 0.409 443 G N 0.457 108.966 108.800 -0.484 0.000 2.743 443 G HA2 -0.013 3.950 3.960 0.005 0.000 0.206 443 G HA3 -0.013 3.950 3.960 0.005 0.000 0.206 443 G C 0.861 175.522 174.900 -0.399 0.000 1.115 443 G CA 0.259 44.978 45.100 -0.634 0.000 0.782 443 G HN 0.180 nan 8.290 nan 0.000 0.524 444 D N 0.984 121.193 120.400 -0.317 0.000 2.116 444 D HA -0.089 4.554 4.640 0.005 0.000 0.193 444 D C 2.642 178.882 176.300 -0.099 0.000 0.998 444 D CA 1.548 55.450 54.000 -0.162 0.000 0.836 444 D CB -0.170 40.548 40.800 -0.137 0.000 0.951 444 D HN 0.210 nan 8.370 nan 0.000 0.449 445 T N 0.485 114.978 114.554 -0.102 0.000 2.737 445 T HA -0.058 4.295 4.350 0.005 0.000 0.265 445 T C -0.945 173.737 174.700 -0.030 0.000 1.038 445 T CA 1.162 63.228 62.100 -0.058 0.000 1.144 445 T CB -0.977 67.857 68.868 -0.056 0.000 0.866 445 T HN 0.180 nan 8.240 nan 0.000 0.434 446 P HA 0.106 nan 4.420 nan 0.000 0.221 446 P C 1.313 178.639 177.300 0.043 0.000 1.150 446 P CA 0.729 63.826 63.100 -0.005 0.000 0.800 446 P CB -0.130 31.547 31.700 -0.038 0.000 0.787 447 I N -0.408 120.171 120.570 0.016 0.000 2.233 447 I HA -0.172 4.001 4.170 0.005 0.000 0.243 447 I C 1.719 177.926 176.117 0.150 0.000 1.093 447 I CA 1.411 62.758 61.300 0.080 0.000 1.380 447 I CB -0.557 37.470 38.000 0.046 0.000 1.067 447 I HN -0.104 nan 8.210 nan 0.000 0.413 448 D N 0.481 120.927 120.400 0.077 0.000 2.144 448 D HA -0.138 4.505 4.640 0.005 0.000 0.199 448 D C 2.165 178.504 176.300 0.065 0.000 0.984 448 D CA 1.418 55.457 54.000 0.065 0.000 0.834 448 D CB -0.349 40.464 40.800 0.022 0.000 0.955 448 D HN 0.245 nan 8.370 nan 0.000 0.465 449 T N 0.609 115.202 114.554 0.065 0.000 2.708 449 T HA -0.160 4.193 4.350 0.005 0.000 0.266 449 T C 1.726 176.468 174.700 0.071 0.000 1.037 449 T CA 0.863 62.994 62.100 0.051 0.000 1.146 449 T CB -0.509 68.387 68.868 0.048 0.000 0.865 449 T HN 0.179 nan 8.240 nan 0.000 0.435 450 F N 1.551 121.497 119.950 -0.007 0.000 2.126 450 F HA -0.087 4.443 4.527 0.004 0.000 0.299 450 F C 1.800 177.601 175.800 0.002 0.000 1.096 450 F CA 0.958 58.958 58.000 -0.000 0.000 1.255 450 F CB -0.484 38.519 39.000 0.005 0.000 0.997 450 F HN -0.017 nan 8.300 nan 0.000 0.479 451 L N 0.398 121.675 121.223 0.090 0.000 1.976 451 L HA -0.239 4.104 4.340 0.005 0.000 0.209 451 L C 2.562 179.358 176.870 -0.124 0.000 1.071 451 L CA 2.096 56.920 54.840 -0.026 0.000 0.746 451 L CB -1.097 41.029 42.059 0.111 0.000 0.890 451 L HN 0.220 nan 8.230 nan 0.000 0.432 452 M N -1.438 118.126 119.600 -0.061 0.000 2.149 452 M HA -0.253 4.230 4.480 0.005 0.000 0.261 452 M C 2.122 178.362 176.300 -0.100 0.000 1.064 452 M CA 1.496 56.758 55.300 -0.063 0.000 1.102 452 M CB -0.355 32.225 32.600 -0.033 0.000 1.369 452 M HN 0.189 nan 8.290 nan 0.000 0.408 453 E N 0.172 120.289 120.200 -0.139 0.000 2.028 453 E HA -0.083 4.270 4.350 0.005 0.000 0.190 453 E C 1.925 178.408 176.600 -0.196 0.000 0.984 453 E CA 1.241 57.551 56.400 -0.149 0.000 0.800 453 E CB -0.084 29.531 29.700 -0.141 0.000 0.758 453 E HN 0.380 nan 8.360 nan 0.000 0.448 454 M N -0.108 119.290 119.600 -0.337 0.000 2.229 454 M HA -0.111 4.372 4.480 0.005 0.000 0.264 454 M C 1.835 178.023 176.300 -0.186 0.000 1.063 454 M CA 1.013 56.122 55.300 -0.319 0.000 1.114 454 M CB -0.021 32.247 32.600 -0.554 0.000 1.387 454 M HN 0.167 nan 8.290 nan 0.000 0.420 455 L N -0.064 121.064 121.223 -0.158 0.000 2.056 455 L HA -0.205 4.138 4.340 0.005 0.000 0.207 455 L C 2.449 179.279 176.870 -0.068 0.000 1.078 455 L CA 1.428 56.214 54.840 -0.090 0.000 0.749 455 L CB -0.685 41.334 42.059 -0.066 0.000 0.901 455 L HN 0.412 nan 8.230 nan 0.000 0.433 456 E N 0.712 120.870 120.200 -0.070 0.000 2.474 456 E HA 0.073 4.426 4.350 0.005 0.000 0.194 456 E C 0.931 177.500 176.600 -0.051 0.000 1.041 456 E CA 0.235 56.604 56.400 -0.051 0.000 0.874 456 E CB 0.231 29.904 29.700 -0.045 0.000 0.914 456 E HN 0.306 nan 8.360 nan 0.000 0.498 457 A N 3.189 125.970 122.820 -0.066 0.000 2.346 457 A HA 0.262 4.585 4.320 0.005 0.000 0.255 457 A C -1.825 175.733 177.584 -0.043 0.000 1.113 457 A CA -0.930 51.072 52.037 -0.058 0.000 0.798 457 A CB -0.554 18.401 19.000 -0.076 0.000 1.073 457 A HN 0.211 nan 8.150 nan 0.000 0.502 458 P HA 0.342 nan 4.420 nan 0.000 0.266 458 P C 0.490 177.776 177.300 -0.024 0.000 1.215 458 P CA 1.008 64.093 63.100 -0.025 0.000 0.763 458 P CB -0.562 31.126 31.700 -0.020 0.000 0.806 459 H N 0.000 119.058 119.070 -0.020 0.000 2.539 459 H HA 0.000 4.559 4.556 0.005 0.000 0.296 459 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 459 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496