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 3hym_1_L DATA FIRST_RESID 229 DATA SEQUENCE ENLDVVVSLA ERHYYNCDFK XCYKLTSVVX EKDPFHASCL PVHIGTLVEL DATA SEQUENCE NKANELFYLS HKLVDLYPSN PVSWFAVGCY YLXVGHKNEH ARRYLSKATT DATA SEQUENCE LEKTYGPAWI AYGHSFAVES EHDQAXAAYF TAAQLXKGCH LPXLYIGLEY DATA SEQUENCE GLTNNSKLAE RFFSQALSIA PEDPFVXHEV GVVAFQNGEW KTAEKWFLDA DATA SEQUENCE LEKIKAIGNE XXVDKWEPLL NNLGHVCRKL KKYAEALDYH RQALVLIPQN DATA SEQUENCE ASTYSAIGYI HSLXGNFENA VDYFHTALGL RRDDTFSVTX LGHCIEXYIG DATA SEQUENCE D 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 229 E HA 0.000 nan 4.350 nan 0.000 0.291 229 E C 0.000 176.598 176.600 -0.004 0.000 1.382 229 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 229 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 230 N N 1.431 120.131 118.700 -0.001 0.000 2.411 230 N HA 0.340 5.080 4.740 -0.000 0.000 0.259 230 N C 0.692 176.203 175.510 0.003 0.000 1.103 230 N CA -0.244 52.809 53.050 0.005 0.000 0.954 230 N CB 1.239 39.731 38.487 0.008 0.000 1.085 230 N HN 0.561 nan 8.380 nan 0.000 0.485 231 L N 0.601 121.829 121.223 0.010 0.000 2.766 231 L HA 0.553 4.893 4.340 -0.000 0.000 0.242 231 L C 0.788 177.659 176.870 0.002 0.000 1.136 231 L CA 0.329 55.165 54.840 -0.007 0.000 0.933 231 L CB -0.302 41.739 42.059 -0.030 0.000 1.241 231 L HN 0.201 nan 8.230 nan 0.000 0.522 232 D N 0.774 121.201 120.400 0.045 0.000 2.310 232 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 232 D C 2.244 178.563 176.300 0.031 0.000 0.965 232 D CA 0.968 55.009 54.000 0.067 0.000 0.879 232 D CB 0.230 41.079 40.800 0.081 0.000 0.921 232 D HN 0.275 nan 8.370 nan 0.000 0.510 233 V N 0.156 120.080 119.914 0.016 0.000 2.358 233 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 233 V C 2.565 178.663 176.094 0.007 0.000 1.047 233 V CA 0.965 63.273 62.300 0.014 0.000 1.035 233 V CB -0.388 31.441 31.823 0.010 0.000 0.658 233 V HN 0.082 nan 8.190 nan 0.000 0.452 234 V N 0.199 120.104 119.914 -0.015 0.000 2.261 234 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 234 V C 2.479 178.558 176.094 -0.024 0.000 1.047 234 V CA 1.976 64.259 62.300 -0.028 0.000 1.015 234 V CB -0.743 31.040 31.823 -0.065 0.000 0.642 234 V HN 0.435 nan 8.190 nan 0.000 0.446 235 V N 1.461 121.342 119.914 -0.055 0.000 2.313 235 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 235 V C 2.709 178.818 176.094 0.025 0.000 1.070 235 V CA 2.535 64.808 62.300 -0.045 0.000 1.057 235 V CB -1.511 30.279 31.823 -0.055 0.000 0.653 235 V HN 0.756 nan 8.190 nan 0.000 0.450 236 S N 0.317 116.038 115.700 0.035 0.000 2.355 236 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 236 S C 1.984 176.636 174.600 0.088 0.000 1.031 236 S CA 1.538 59.768 58.200 0.049 0.000 0.993 236 S CB -0.619 62.602 63.200 0.036 0.000 0.859 236 S HN 0.524 nan 8.310 nan 0.000 0.453 237 L N 1.395 122.676 121.223 0.096 0.000 2.056 237 L HA 0.028 4.367 4.340 -0.000 0.000 0.207 237 L C 3.131 180.163 176.870 0.269 0.000 1.078 237 L CA 1.204 56.148 54.840 0.173 0.000 0.749 237 L CB -0.761 41.374 42.059 0.127 0.000 0.901 237 L HN 0.503 nan 8.230 nan 0.000 0.433 238 A N -0.843 122.058 122.820 0.136 0.000 2.172 238 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 238 A C 2.100 179.837 177.584 0.254 0.000 1.154 238 A CA 1.095 53.214 52.037 0.136 0.000 0.701 238 A CB -0.268 18.759 19.000 0.045 0.000 0.789 238 A HN 0.443 nan 8.150 nan 0.000 0.465 239 E N -0.850 119.491 120.200 0.233 0.000 2.166 239 E HA -0.052 4.297 4.350 -0.000 0.000 0.192 239 E C 2.660 179.467 176.600 0.345 0.000 0.967 239 E CA 0.661 57.228 56.400 0.278 0.000 0.840 239 E CB -0.115 29.663 29.700 0.130 0.000 0.795 239 E HN 0.587 nan 8.360 nan 0.000 0.470 240 R N 0.916 121.567 120.500 0.252 0.000 2.139 240 R HA -0.198 4.141 4.340 -0.000 0.000 0.243 240 R C 1.629 178.051 176.300 0.203 0.000 1.145 240 R CA 2.125 58.334 56.100 0.182 0.000 0.976 240 R CB -1.548 28.817 30.300 0.109 0.000 0.866 240 R HN 0.280 nan 8.270 nan 0.000 0.449 241 H N -2.741 116.480 119.070 0.251 0.000 2.525 241 H HA 0.159 4.715 4.556 -0.000 0.000 0.275 241 H C 1.522 177.096 175.328 0.411 0.000 0.984 241 H CA 1.094 57.300 56.048 0.264 0.000 1.264 241 H CB -0.023 29.879 29.762 0.233 0.000 1.432 241 H HN 0.632 nan 8.280 nan 0.000 0.549 242 Y N -0.805 119.806 120.300 0.518 0.000 2.365 242 Y HA -0.110 4.439 4.550 -0.000 0.000 0.293 242 Y C 1.210 177.447 175.900 0.563 0.000 1.119 242 Y CA 1.036 59.486 58.100 0.582 0.000 1.203 242 Y CB 0.039 38.751 38.460 0.419 0.000 1.026 242 Y HN 0.161 nan 8.280 nan 0.000 0.549 243 Y N -0.623 119.925 120.300 0.413 0.000 2.475 243 Y HA -0.050 4.500 4.550 -0.000 0.000 0.289 243 Y C 1.118 177.112 175.900 0.156 0.000 1.121 243 Y CA 0.403 58.695 58.100 0.319 0.000 1.257 243 Y CB 0.053 38.685 38.460 0.286 0.000 1.026 243 Y HN 0.048 nan 8.280 nan 0.000 0.555 244 N N -0.863 117.975 118.700 0.230 0.000 2.295 244 N HA 0.060 4.800 4.740 -0.000 0.000 0.221 244 N C 0.007 175.474 175.510 -0.072 0.000 1.129 244 N CA 0.146 53.222 53.050 0.043 0.000 0.836 244 N CB -0.335 38.138 38.487 -0.023 0.000 1.040 244 N HN 0.176 nan 8.380 nan 0.000 0.494 245 C N 0.349 119.586 119.300 -0.104 0.000 4.233 245 C HA -0.213 4.247 4.460 -0.000 0.000 0.292 245 C C 0.398 174.940 174.990 -0.747 0.000 1.469 245 C CA 0.254 58.919 59.018 -0.590 0.000 2.013 245 C CB -2.124 25.300 27.740 -0.526 0.000 1.282 245 C HN 0.457 nan 8.230 nan 0.000 0.796 246 D N -0.353 119.880 120.400 -0.278 0.000 2.557 246 D HA 0.423 5.063 4.640 -0.000 0.000 0.236 246 D C 0.602 177.018 176.300 0.193 0.000 1.154 246 D CA -0.505 53.447 54.000 -0.080 0.000 0.985 246 D CB -0.077 40.784 40.800 0.102 0.000 1.010 246 D HN 0.304 nan 8.370 nan 0.000 0.516 247 F N 0.978 120.997 119.950 0.115 0.000 2.615 247 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 247 F C 1.709 177.608 175.800 0.166 0.000 1.124 247 F CA -0.072 58.022 58.000 0.156 0.000 1.451 247 F CB -0.818 38.243 39.000 0.102 0.000 1.103 247 F HN 0.166 nan 8.300 nan 0.000 0.569 251 Y N 4.243 124.630 120.300 0.144 0.000 2.053 251 Y HA -0.102 4.448 4.550 -0.000 0.000 0.277 251 Y C 2.227 178.186 175.900 0.097 0.000 1.159 251 Y CA 2.812 60.995 58.100 0.139 0.000 1.125 251 Y CB -0.429 38.111 38.460 0.135 0.000 0.969 251 Y HN 0.551 nan 8.280 nan 0.000 0.492 252 K N 0.149 120.374 120.400 -0.292 0.000 2.360 252 K HA -0.100 4.219 4.320 -0.000 0.000 0.201 252 K C 1.915 178.376 176.600 -0.231 0.000 1.046 252 K CA 1.615 57.670 56.287 -0.387 0.000 0.945 252 K CB -0.470 31.920 32.500 -0.184 0.000 0.750 252 K HN 0.423 nan 8.250 nan 0.000 0.464 253 L N 1.695 122.828 121.223 -0.149 0.000 2.270 253 L HA -0.068 4.271 4.340 -0.000 0.000 0.210 253 L C 2.446 179.246 176.870 -0.117 0.000 1.104 253 L CA 1.361 56.124 54.840 -0.129 0.000 0.804 253 L CB -0.559 41.419 42.059 -0.136 0.000 0.937 253 L HN 0.426 nan 8.230 nan 0.000 0.450 254 T N -4.251 110.249 114.554 -0.090 0.000 2.983 254 T HA -0.066 4.284 4.350 -0.000 0.000 0.250 254 T C 2.024 176.591 174.700 -0.222 0.000 1.037 254 T CA 0.750 62.798 62.100 -0.086 0.000 1.142 254 T CB -0.341 68.590 68.868 0.106 0.000 0.876 254 T HN 0.307 nan 8.240 nan 0.000 0.455 255 S N 1.666 117.220 115.700 -0.243 0.000 2.442 255 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 255 S C 2.001 176.459 174.600 -0.237 0.000 1.007 255 S CA 0.682 58.704 58.200 -0.296 0.000 0.965 255 S CB -1.104 61.937 63.200 -0.266 0.000 0.773 255 S HN 0.320 nan 8.310 nan 0.000 0.504 256 V N 1.934 121.723 119.914 -0.209 0.000 2.261 256 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 256 V C 1.818 177.816 176.094 -0.161 0.000 1.047 256 V CA 1.176 63.380 62.300 -0.160 0.000 1.015 256 V CB -0.829 30.913 31.823 -0.135 0.000 0.642 256 V HN 0.437 nan 8.190 nan 0.000 0.446 260 K N 0.232 120.574 120.400 -0.098 0.000 2.005 260 K HA 0.051 4.371 4.320 -0.000 0.000 0.214 260 K C -0.171 176.366 176.600 -0.105 0.000 1.030 260 K CA 1.173 57.409 56.287 -0.084 0.000 0.955 260 K CB -0.217 32.235 32.500 -0.079 0.000 0.767 260 K HN -0.048 nan 8.250 nan 0.000 0.446 261 D N 0.538 120.853 120.400 -0.141 0.000 2.412 261 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 261 D C -2.128 174.022 176.300 -0.250 0.000 1.093 261 D CA -2.296 51.554 54.000 -0.250 0.000 0.850 261 D CB 1.617 42.280 40.800 -0.229 0.000 1.046 261 D HN -0.118 nan 8.370 nan 0.000 0.507 262 P HA -0.026 nan 4.420 nan 0.000 0.212 262 P C 0.892 178.141 177.300 -0.085 0.000 1.180 262 P CA 0.682 63.723 63.100 -0.099 0.000 0.902 262 P CB -0.192 31.534 31.700 0.042 0.000 0.778 263 F N -1.856 118.041 119.950 -0.088 0.000 2.712 263 F HA 0.180 4.707 4.527 -0.000 0.000 0.297 263 F C 0.489 176.243 175.800 -0.075 0.000 1.278 263 F CA -0.765 57.129 58.000 -0.178 0.000 1.441 263 F CB -2.227 36.504 39.000 -0.448 0.000 1.063 263 F HN -0.049 nan 8.300 nan 0.000 0.511 264 H N 1.300 120.219 119.070 -0.251 0.000 3.191 264 H HA 0.316 4.871 4.556 -0.000 0.000 0.261 264 H C 1.372 176.689 175.328 -0.018 0.000 1.013 264 H CA 0.050 56.004 56.048 -0.157 0.000 1.457 264 H CB 1.054 30.726 29.762 -0.150 0.000 1.535 264 H HN 0.443 nan 8.280 nan 0.000 0.518 265 A N 3.119 125.938 122.820 -0.001 0.000 2.067 265 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 265 A C 2.246 179.928 177.584 0.165 0.000 1.158 265 A CA 1.529 53.618 52.037 0.088 0.000 0.661 265 A CB -0.311 18.718 19.000 0.049 0.000 0.801 265 A HN 0.737 nan 8.150 nan 0.000 0.452 266 S N -1.549 114.268 115.700 0.195 0.000 2.427 266 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 266 S C 2.031 176.766 174.600 0.226 0.000 1.047 266 S CA 0.773 59.101 58.200 0.213 0.000 0.953 266 S CB -1.173 62.141 63.200 0.190 0.000 0.824 266 S HN 0.767 nan 8.310 nan 0.000 0.502 267 C N 1.776 121.271 119.300 0.324 0.000 2.457 267 C HA 0.248 4.708 4.460 -0.000 0.000 0.278 267 C C 2.488 177.546 174.990 0.114 0.000 1.309 267 C CA 0.232 59.294 59.018 0.074 0.000 1.735 267 C CB -1.756 25.811 27.740 -0.289 0.000 1.992 267 C HN 0.638 nan 8.230 nan 0.000 0.493 268 L N 1.149 122.477 121.223 0.174 0.000 2.013 268 L HA -0.086 4.253 4.340 -0.000 0.000 0.212 268 L C -0.277 176.744 176.870 0.252 0.000 1.073 268 L CA 2.168 57.136 54.840 0.213 0.000 0.753 268 L CB -1.567 40.620 42.059 0.214 0.000 0.890 268 L HN 0.235 nan 8.230 nan 0.000 0.432 269 P HA -0.153 nan 4.420 nan 0.000 0.217 269 P C 1.776 179.158 177.300 0.137 0.000 1.148 269 P CA 1.209 64.495 63.100 0.310 0.000 0.828 269 P CB 0.054 31.826 31.700 0.121 0.000 0.783 270 V N -1.049 118.886 119.914 0.034 0.000 2.283 270 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 270 V C 2.429 178.498 176.094 -0.043 0.000 1.039 270 V CA 2.041 64.259 62.300 -0.137 0.000 1.016 270 V CB -1.503 30.281 31.823 -0.066 0.000 0.650 270 V HN 0.129 nan 8.190 nan 0.000 0.449 271 H N 0.557 119.623 119.070 -0.007 0.000 2.289 271 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 271 H C 2.068 177.421 175.328 0.042 0.000 1.091 271 H CA 2.453 58.524 56.048 0.039 0.000 1.274 271 H CB -0.376 29.413 29.762 0.044 0.000 1.364 271 H HN 0.340 nan 8.280 nan 0.000 0.490 272 I N -0.199 120.362 120.570 -0.014 0.000 2.087 272 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 272 I C 2.797 178.836 176.117 -0.131 0.000 1.054 272 I CA 1.587 62.825 61.300 -0.103 0.000 1.311 272 I CB -1.093 36.886 38.000 -0.035 0.000 1.024 272 I HN 0.511 nan 8.210 nan 0.000 0.402 273 G N 0.892 109.639 108.800 -0.088 0.000 2.491 273 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.218 273 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.218 273 G C 1.625 176.509 174.900 -0.026 0.000 1.180 273 G CA 1.817 46.875 45.100 -0.070 0.000 0.774 273 G HN 0.465 nan 8.290 nan 0.000 0.562 274 T N 1.289 115.836 114.554 -0.011 0.000 2.737 274 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 274 T C 2.374 177.034 174.700 -0.067 0.000 1.040 274 T CA 1.314 63.426 62.100 0.020 0.000 1.142 274 T CB -0.321 68.641 68.868 0.156 0.000 0.861 274 T HN 0.235 nan 8.240 nan 0.000 0.456 275 L N 0.637 121.786 121.223 -0.124 0.000 1.976 275 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 275 L C 2.880 179.682 176.870 -0.114 0.000 1.071 275 L CA 1.031 55.782 54.840 -0.148 0.000 0.746 275 L CB -1.077 40.866 42.059 -0.194 0.000 0.890 275 L HN 0.129 nan 8.230 nan 0.000 0.432 276 V N -0.103 119.744 119.914 -0.112 0.000 2.278 276 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 276 V C 2.650 178.690 176.094 -0.090 0.000 1.062 276 V CA 1.809 64.044 62.300 -0.107 0.000 1.038 276 V CB -0.574 31.177 31.823 -0.121 0.000 0.646 276 V HN 0.450 nan 8.190 nan 0.000 0.447 277 E N 0.105 120.245 120.200 -0.099 0.000 2.118 277 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 277 E C 1.823 178.446 176.600 0.038 0.000 0.992 277 E CA 1.185 57.551 56.400 -0.057 0.000 0.804 277 E CB -0.273 29.268 29.700 -0.264 0.000 0.741 277 E HN 0.565 nan 8.360 nan 0.000 0.458 278 L N 0.866 122.086 121.223 -0.005 0.000 2.653 278 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 278 L C 0.083 176.929 176.870 -0.040 0.000 1.169 278 L CA -0.258 54.577 54.840 -0.010 0.000 0.951 278 L CB -0.471 41.539 42.059 -0.080 0.000 1.181 278 L HN -0.042 nan 8.230 nan 0.000 0.460 279 N N 0.780 119.455 118.700 -0.042 0.000 2.696 279 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 279 N C 0.249 175.726 175.510 -0.055 0.000 1.090 279 N CA 0.790 53.807 53.050 -0.054 0.000 0.716 279 N CB -0.910 37.554 38.487 -0.038 0.000 1.020 279 N HN 0.175 nan 8.380 nan 0.000 0.548 280 K N 0.123 120.481 120.400 -0.068 0.000 2.972 280 K HA 0.186 4.506 4.320 -0.000 0.000 0.257 280 K C 1.407 178.006 176.600 -0.002 0.000 1.118 280 K CA 0.499 56.759 56.287 -0.046 0.000 1.142 280 K CB -0.667 31.782 32.500 -0.085 0.000 1.252 280 K HN 0.395 nan 8.250 nan 0.000 0.266 281 A N 1.111 123.925 122.820 -0.010 0.000 1.917 281 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 281 A C 1.727 179.374 177.584 0.105 0.000 1.182 281 A CA 1.970 54.021 52.037 0.023 0.000 0.633 281 A CB -0.415 18.542 19.000 -0.072 0.000 0.819 281 A HN 0.563 nan 8.150 nan 0.000 0.448 282 N N 0.067 118.811 118.700 0.074 0.000 2.005 282 N HA -0.190 4.550 4.740 -0.000 0.000 0.199 282 N C 1.701 177.334 175.510 0.204 0.000 1.054 282 N CA 1.976 55.107 53.050 0.135 0.000 0.864 282 N CB -0.482 38.135 38.487 0.216 0.000 1.063 282 N HN 0.647 nan 8.380 nan 0.000 0.428 283 E N -0.099 120.246 120.200 0.242 0.000 2.049 283 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 283 E C 2.006 178.714 176.600 0.180 0.000 1.007 283 E CA 1.033 57.596 56.400 0.272 0.000 0.809 283 E CB -0.312 29.493 29.700 0.176 0.000 0.749 283 E HN 0.201 nan 8.360 nan 0.000 0.450 284 L N 0.791 122.069 121.223 0.091 0.000 2.017 284 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 284 L C 2.181 179.038 176.870 -0.021 0.000 1.073 284 L CA 1.489 56.353 54.840 0.041 0.000 0.745 284 L CB -0.601 41.498 42.059 0.067 0.000 0.894 284 L HN 0.069 nan 8.230 nan 0.000 0.432 285 F N -0.097 119.702 119.950 -0.251 0.000 2.032 285 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 285 F C 2.139 177.660 175.800 -0.465 0.000 1.125 285 F CA 2.086 59.688 58.000 -0.664 0.000 1.202 285 F CB -1.190 37.422 39.000 -0.647 0.000 0.958 285 F HN 0.227 nan 8.300 nan 0.000 0.491 286 Y N -0.028 120.121 120.300 -0.251 0.000 2.036 286 Y HA -0.199 4.350 4.550 -0.000 0.000 0.273 286 Y C 2.425 178.206 175.900 -0.198 0.000 1.135 286 Y CA 1.485 59.398 58.100 -0.312 0.000 1.106 286 Y CB -1.747 36.618 38.460 -0.159 0.000 0.976 286 Y HN 0.176 nan 8.280 nan 0.000 0.483 287 L N 0.589 121.859 121.223 0.079 0.000 2.054 287 L HA -0.345 3.995 4.340 -0.000 0.000 0.220 287 L C 2.384 179.219 176.870 -0.059 0.000 1.081 287 L CA 2.533 57.397 54.840 0.039 0.000 0.780 287 L CB -1.281 40.834 42.059 0.093 0.000 0.893 287 L HN 0.420 nan 8.230 nan 0.000 0.438 288 S N -2.098 113.504 115.700 -0.164 0.000 2.345 288 S HA -0.231 4.239 4.470 -0.000 0.000 0.220 288 S C 1.957 176.350 174.600 -0.345 0.000 1.031 288 S CA 1.304 59.339 58.200 -0.275 0.000 0.996 288 S CB -1.134 61.828 63.200 -0.396 0.000 0.882 288 S HN 0.701 nan 8.310 nan 0.000 0.445 289 H N 1.990 120.870 119.070 -0.316 0.000 2.423 289 H HA 0.138 4.694 4.556 -0.000 0.000 0.297 289 H C 2.647 177.833 175.328 -0.237 0.000 1.075 289 H CA 1.777 57.635 56.048 -0.318 0.000 1.342 289 H CB -0.258 29.255 29.762 -0.415 0.000 1.395 289 H HN 0.603 nan 8.280 nan 0.000 0.530 290 K N 1.272 121.625 120.400 -0.078 0.000 2.001 290 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 290 K C 1.961 178.530 176.600 -0.052 0.000 1.048 290 K CA 1.368 57.621 56.287 -0.056 0.000 0.932 290 K CB -1.195 31.288 32.500 -0.028 0.000 0.715 290 K HN 0.264 nan 8.250 nan 0.000 0.437 291 L N 1.270 122.461 121.223 -0.053 0.000 2.357 291 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 291 L C 2.320 179.134 176.870 -0.094 0.000 1.123 291 L CA 1.022 55.843 54.840 -0.031 0.000 0.782 291 L CB -0.440 41.598 42.059 -0.035 0.000 0.910 291 L HN 0.290 nan 8.230 nan 0.000 0.442 292 V N -2.082 117.715 119.914 -0.196 0.000 2.878 292 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 292 V C 1.911 177.876 176.094 -0.214 0.000 1.075 292 V CA 1.333 63.430 62.300 -0.338 0.000 1.096 292 V CB -0.280 31.267 31.823 -0.461 0.000 0.724 292 V HN 0.332 nan 8.190 nan 0.000 0.467 293 D N 1.241 121.566 120.400 -0.124 0.000 2.224 293 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 293 D C 1.407 177.668 176.300 -0.065 0.000 0.965 293 D CA 1.296 55.246 54.000 -0.083 0.000 0.852 293 D CB 0.098 40.860 40.800 -0.063 0.000 0.947 293 D HN 0.555 nan 8.370 nan 0.000 0.494 294 L N -3.981 117.220 121.223 -0.037 0.000 3.086 294 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 294 L C -0.458 176.359 176.870 -0.089 0.000 1.184 294 L CA -0.432 54.380 54.840 -0.047 0.000 1.002 294 L CB -0.156 41.906 42.059 0.004 0.000 1.383 294 L HN -0.174 nan 8.230 nan 0.000 0.582 295 Y N 0.187 120.431 120.300 -0.094 0.000 2.779 295 Y HA 0.403 4.953 4.550 -0.000 0.000 0.271 295 Y C -2.099 173.771 175.900 -0.050 0.000 0.940 295 Y CA -1.157 56.900 58.100 -0.072 0.000 1.112 295 Y CB 1.000 39.422 38.460 -0.064 0.000 1.200 295 Y HN 0.005 nan 8.280 nan 0.000 0.643 296 P HA -0.050 nan 4.420 nan 0.000 0.269 296 P C 0.998 178.553 177.300 0.425 0.000 1.376 296 P CA 1.142 64.290 63.100 0.080 0.000 0.775 296 P CB 0.100 31.835 31.700 0.060 0.000 1.345 297 S N -2.774 113.109 115.700 0.304 0.000 2.510 297 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 297 S C 1.037 175.795 174.600 0.262 0.000 1.066 297 S CA -0.094 58.254 58.200 0.247 0.000 0.941 297 S CB -0.867 62.408 63.200 0.125 0.000 0.829 297 S HN 0.024 nan 8.310 nan 0.000 0.530 298 N N 3.611 122.480 118.700 0.281 0.000 2.442 298 N HA 0.327 5.067 4.740 -0.000 0.000 0.265 298 N C -2.295 173.339 175.510 0.207 0.000 1.138 298 N CA -2.092 51.049 53.050 0.152 0.000 0.956 298 N CB 1.241 39.780 38.487 0.087 0.000 1.067 298 N HN -0.008 nan 8.380 nan 0.000 0.474 299 P HA -0.108 nan 4.420 nan 0.000 0.223 299 P C 1.093 178.475 177.300 0.138 0.000 1.144 299 P CA 0.582 63.682 63.100 0.001 0.000 0.783 299 P CB 0.344 31.799 31.700 -0.407 0.000 0.771 300 V N -0.700 119.225 119.914 0.018 0.000 2.490 300 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 300 V C 2.292 178.569 176.094 0.306 0.000 1.061 300 V CA 2.126 64.600 62.300 0.290 0.000 1.064 300 V CB -1.477 30.476 31.823 0.216 0.000 0.670 300 V HN 0.189 nan 8.190 nan 0.000 0.461 301 S N -0.992 114.828 115.700 0.200 0.000 2.359 301 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 301 S C 1.684 176.244 174.600 -0.067 0.000 1.039 301 S CA 1.863 60.049 58.200 -0.024 0.000 1.042 301 S CB -0.402 62.642 63.200 -0.260 0.000 0.915 301 S HN 0.674 nan 8.310 nan 0.000 0.439 302 W N 0.638 121.971 121.300 0.054 0.000 2.379 302 W HA -0.035 4.625 4.660 -0.000 0.000 0.307 302 W C 2.179 178.777 176.519 0.132 0.000 1.200 302 W CA 0.343 57.723 57.345 0.058 0.000 1.297 302 W CB -1.003 28.534 29.460 0.127 0.000 1.140 302 W HN 0.315 nan 8.180 nan 0.000 0.507 303 F N 1.785 121.944 119.950 0.347 0.000 2.192 303 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 303 F C 2.197 178.103 175.800 0.177 0.000 1.079 303 F CA 1.962 60.128 58.000 0.275 0.000 1.303 303 F CB -0.711 38.513 39.000 0.372 0.000 1.024 303 F HN -0.186 nan 8.300 nan 0.000 0.494 304 A N -0.423 122.382 122.820 -0.026 0.000 1.855 304 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 304 A C 2.375 179.837 177.584 -0.205 0.000 1.191 304 A CA 1.814 53.731 52.037 -0.199 0.000 0.613 304 A CB -1.408 17.530 19.000 -0.103 0.000 0.829 304 A HN 0.315 nan 8.150 nan 0.000 0.442 305 V N -0.226 119.572 119.914 -0.194 0.000 2.535 305 V HA 0.009 4.128 4.120 -0.000 0.000 0.246 305 V C 2.538 178.722 176.094 0.151 0.000 1.045 305 V CA 1.882 64.073 62.300 -0.182 0.000 1.058 305 V CB -0.806 30.737 31.823 -0.467 0.000 0.689 305 V HN 0.577 nan 8.190 nan 0.000 0.461 306 G N -0.613 108.293 108.800 0.176 0.000 2.513 306 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 306 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 306 G C 1.747 176.760 174.900 0.188 0.000 1.160 306 G CA 1.608 46.897 45.100 0.315 0.000 0.767 306 G HN 0.567 nan 8.290 nan 0.000 0.571 307 C N -0.923 118.364 119.300 -0.021 0.000 2.429 307 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 307 C C 2.401 177.362 174.990 -0.050 0.000 1.262 307 C CA 0.676 59.626 59.018 -0.113 0.000 1.733 307 C CB -1.259 26.265 27.740 -0.360 0.000 2.010 307 C HN 0.556 nan 8.230 nan 0.000 0.483 308 Y N 0.561 120.769 120.300 -0.154 0.000 2.114 308 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 308 Y C 2.255 178.037 175.900 -0.197 0.000 1.165 308 Y CA 1.931 59.903 58.100 -0.214 0.000 1.148 308 Y CB -0.768 37.498 38.460 -0.323 0.000 0.972 308 Y HN 0.461 nan 8.280 nan 0.000 0.504 309 Y N -0.101 120.176 120.300 -0.038 0.000 2.421 309 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 309 Y C 1.296 177.119 175.900 -0.128 0.000 1.136 309 Y CA 0.421 58.475 58.100 -0.076 0.000 1.255 309 Y CB -0.332 38.200 38.460 0.121 0.000 0.991 309 Y HN 0.036 nan 8.280 nan 0.000 0.552 313 G N 0.639 109.314 108.800 -0.208 0.000 2.238 313 G HA2 0.097 4.057 3.960 -0.000 0.000 0.234 313 G HA3 0.097 4.057 3.960 -0.000 0.000 0.234 313 G C 0.276 175.213 174.900 0.061 0.000 1.181 313 G CA 1.145 46.207 45.100 -0.063 0.000 0.871 313 G HN 1.125 nan 8.290 nan 0.000 0.490 314 H N 1.873 120.924 119.070 -0.032 0.000 2.898 314 H HA 0.136 4.691 4.556 -0.000 0.000 0.291 314 H C 1.899 177.238 175.328 0.017 0.000 1.101 314 H CA 0.782 56.820 56.048 -0.017 0.000 1.210 314 H CB -0.666 29.082 29.762 -0.024 0.000 1.278 314 H HN 0.629 nan 8.280 nan 0.000 0.640 315 K N 0.815 121.342 120.400 0.210 0.000 3.322 315 K HA 0.032 4.352 4.320 -0.000 0.000 0.291 315 K C 1.387 178.078 176.600 0.152 0.000 1.131 315 K CA 0.204 56.587 56.287 0.161 0.000 1.185 315 K CB -0.988 31.617 32.500 0.175 0.000 1.338 315 K HN 0.455 nan 8.250 nan 0.000 0.380 316 N N 1.350 120.153 118.700 0.171 0.000 2.272 316 N HA -0.188 4.551 4.740 -0.000 0.000 0.185 316 N C 1.026 176.511 175.510 -0.042 0.000 1.014 316 N CA 1.883 54.982 53.050 0.081 0.000 0.870 316 N CB 0.264 38.843 38.487 0.153 0.000 0.975 316 N HN 0.741 nan 8.380 nan 0.000 0.433 317 E N -0.489 119.686 120.200 -0.041 0.000 2.047 317 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 317 E C 2.010 178.486 176.600 -0.205 0.000 0.987 317 E CA 1.055 57.381 56.400 -0.122 0.000 0.799 317 E CB -0.463 29.174 29.700 -0.106 0.000 0.752 317 E HN 0.529 nan 8.360 nan 0.000 0.449 318 H N 0.145 119.040 119.070 -0.291 0.000 2.321 318 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 318 H C 2.152 177.217 175.328 -0.438 0.000 1.087 318 H CA 1.319 57.059 56.048 -0.512 0.000 1.319 318 H CB -0.164 29.169 29.762 -0.714 0.000 1.379 318 H HN 0.256 nan 8.280 nan 0.000 0.501 319 A N 1.380 124.150 122.820 -0.083 0.000 1.851 319 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 319 A C 2.429 180.018 177.584 0.010 0.000 1.195 319 A CA 1.800 53.897 52.037 0.099 0.000 0.622 319 A CB -0.731 18.346 19.000 0.128 0.000 0.831 319 A HN 0.305 nan 8.150 nan 0.000 0.444 320 R N -0.782 119.618 120.500 -0.167 0.000 2.103 320 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 320 R C 2.499 178.720 176.300 -0.133 0.000 1.142 320 R CA 1.840 57.742 56.100 -0.329 0.000 0.960 320 R CB -0.256 29.717 30.300 -0.545 0.000 0.858 320 R HN 0.586 nan 8.270 nan 0.000 0.439 321 R N -0.829 119.566 120.500 -0.175 0.000 2.115 321 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 321 R C 1.590 177.836 176.300 -0.089 0.000 1.111 321 R CA 1.447 57.440 56.100 -0.179 0.000 0.976 321 R CB -0.123 29.954 30.300 -0.371 0.000 0.870 321 R HN 0.273 nan 8.270 nan 0.000 0.445 322 Y N 0.327 120.676 120.300 0.082 0.000 2.337 322 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 322 Y C 1.984 178.007 175.900 0.206 0.000 1.123 322 Y CA 0.700 58.937 58.100 0.229 0.000 1.201 322 Y CB -0.126 38.517 38.460 0.305 0.000 1.011 322 Y HN 0.018 nan 8.280 nan 0.000 0.545 323 L N -0.598 120.826 121.223 0.335 0.000 2.156 323 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 323 L C 2.309 179.272 176.870 0.155 0.000 1.095 323 L CA 1.542 56.575 54.840 0.322 0.000 0.770 323 L CB -0.531 41.763 42.059 0.391 0.000 0.914 323 L HN 0.250 nan 8.230 nan 0.000 0.439 324 S N -0.665 115.145 115.700 0.184 0.000 2.522 324 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 324 S C 2.130 176.618 174.600 -0.187 0.000 0.986 324 S CA 0.826 58.954 58.200 -0.121 0.000 0.929 324 S CB -0.275 62.940 63.200 0.025 0.000 0.769 324 S HN 0.383 nan 8.310 nan 0.000 0.529 325 K N 1.167 121.477 120.400 -0.150 0.000 2.288 325 K HA 0.464 4.784 4.320 -0.000 0.000 0.201 325 K C 2.126 178.356 176.600 -0.617 0.000 1.048 325 K CA 1.115 57.158 56.287 -0.406 0.000 0.956 325 K CB -1.111 31.130 32.500 -0.431 0.000 0.746 325 K HN 0.671 nan 8.250 nan 0.000 0.461 326 A N 0.802 123.429 122.820 -0.322 0.000 2.044 326 A HA 0.052 4.372 4.320 -0.000 0.000 0.213 326 A C 2.533 179.952 177.584 -0.274 0.000 1.169 326 A CA 1.795 53.693 52.037 -0.230 0.000 0.724 326 A CB -0.444 18.602 19.000 0.076 0.000 0.840 326 A HN 0.618 nan 8.150 nan 0.000 0.463 327 T N -1.361 112.956 114.554 -0.396 0.000 2.668 327 T HA -0.122 4.228 4.350 -0.000 0.000 0.258 327 T C 1.508 176.028 174.700 -0.300 0.000 1.051 327 T CA 1.832 63.622 62.100 -0.516 0.000 1.155 327 T CB -1.605 66.709 68.868 -0.924 0.000 0.864 327 T HN 0.527 nan 8.240 nan 0.000 0.413 328 T N -0.071 114.322 114.554 -0.270 0.000 3.953 328 T HA 0.438 4.788 4.350 -0.000 0.000 0.236 328 T C 0.705 175.272 174.700 -0.221 0.000 0.861 328 T CA -0.140 61.847 62.100 -0.188 0.000 0.909 328 T CB -0.332 68.447 68.868 -0.148 0.000 1.240 328 T HN 0.309 nan 8.240 nan 0.000 0.683 329 L N -0.867 120.216 121.223 -0.233 0.000 2.567 329 L HA 0.521 4.861 4.340 -0.000 0.000 0.228 329 L C 0.073 176.849 176.870 -0.157 0.000 1.046 329 L CA 0.242 54.936 54.840 -0.242 0.000 1.013 329 L CB 0.913 42.737 42.059 -0.391 0.000 1.944 329 L HN 0.416 nan 8.230 nan 0.000 0.510 330 E N 0.044 120.159 120.200 -0.142 0.000 2.649 330 E HA 0.134 4.484 4.350 -0.000 0.000 0.310 330 E C -0.046 176.541 176.600 -0.022 0.000 1.036 330 E CA -0.144 56.216 56.400 -0.067 0.000 0.772 330 E CB 0.762 30.418 29.700 -0.074 0.000 1.513 330 E HN -0.026 nan 8.360 nan 0.000 0.384 331 K N 0.470 120.873 120.400 0.005 0.000 2.286 331 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 331 K C 1.575 178.313 176.600 0.230 0.000 1.045 331 K CA 1.816 58.159 56.287 0.093 0.000 0.935 331 K CB -0.130 32.452 32.500 0.137 0.000 0.737 331 K HN 0.532 nan 8.250 nan 0.000 0.460 332 T N -2.639 112.016 114.554 0.168 0.000 3.148 332 T HA -0.081 4.269 4.350 -0.000 0.000 0.253 332 T C 0.643 175.481 174.700 0.229 0.000 1.134 332 T CA -0.182 62.033 62.100 0.193 0.000 1.051 332 T CB -0.356 68.589 68.868 0.129 0.000 0.959 332 T HN 0.010 nan 8.240 nan 0.000 0.525 333 Y N 3.118 123.434 120.300 0.027 0.000 2.594 333 Y HA 0.530 5.080 4.550 -0.000 0.000 0.344 333 Y C 1.516 177.409 175.900 -0.012 0.000 1.185 333 Y CA -1.510 56.566 58.100 -0.039 0.000 1.565 333 Y CB -0.269 38.119 38.460 -0.121 0.000 1.415 333 Y HN 0.166 nan 8.280 nan 0.000 0.488 334 G N 5.713 114.427 108.800 -0.144 0.000 2.599 334 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 334 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 334 G C -0.527 174.222 174.900 -0.251 0.000 1.193 334 G CA 0.850 45.903 45.100 -0.078 0.000 0.778 334 G HN 0.528 nan 8.290 nan 0.000 0.589 335 P HA -0.116 nan 4.420 nan 0.000 0.217 335 P C 2.149 179.107 177.300 -0.570 0.000 1.151 335 P CA 2.069 64.716 63.100 -0.754 0.000 0.849 335 P CB -0.189 30.643 31.700 -1.447 0.000 0.787 336 A N -1.644 120.842 122.820 -0.557 0.000 1.845 336 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 336 A C 2.147 179.771 177.584 0.066 0.000 1.195 336 A CA 1.491 53.490 52.037 -0.063 0.000 0.616 336 A CB -1.861 17.108 19.000 -0.052 0.000 0.832 336 A HN 0.190 nan 8.150 nan 0.000 0.443 337 W N -0.211 121.094 121.300 0.008 0.000 2.301 337 W HA -0.263 4.397 4.660 -0.000 0.000 0.325 337 W C 2.171 178.733 176.519 0.070 0.000 1.250 337 W CA 1.315 58.677 57.345 0.028 0.000 1.261 337 W CB -0.370 29.075 29.460 -0.024 0.000 1.157 337 W HN 0.377 nan 8.180 nan 0.000 0.473 338 I N 0.262 121.021 120.570 0.315 0.000 2.185 338 I HA -0.379 3.790 4.170 -0.000 0.000 0.246 338 I C 2.247 178.408 176.117 0.072 0.000 1.088 338 I CA 2.101 63.526 61.300 0.208 0.000 1.347 338 I CB -0.342 37.757 38.000 0.166 0.000 1.041 338 I HN 0.043 nan 8.210 nan 0.000 0.415 339 A N -1.007 121.964 122.820 0.251 0.000 2.072 339 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 339 A C 2.057 179.778 177.584 0.227 0.000 1.156 339 A CA 0.538 52.781 52.037 0.345 0.000 0.701 339 A CB -0.809 18.449 19.000 0.430 0.000 0.816 339 A HN 0.585 nan 8.150 nan 0.000 0.458 340 Y N 1.004 121.371 120.300 0.113 0.000 2.097 340 Y HA -0.178 4.371 4.550 -0.000 0.000 0.282 340 Y C 2.523 178.440 175.900 0.028 0.000 1.152 340 Y CA 1.793 59.932 58.100 0.065 0.000 1.136 340 Y CB -0.735 37.826 38.460 0.167 0.000 0.975 340 Y HN 0.276 nan 8.280 nan 0.000 0.498 341 G N -1.503 107.393 108.800 0.159 0.000 2.476 341 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.218 341 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.218 341 G C 1.275 176.107 174.900 -0.114 0.000 1.164 341 G CA 1.405 46.401 45.100 -0.173 0.000 0.768 341 G HN 0.639 nan 8.290 nan 0.000 0.560 342 H N 0.482 119.585 119.070 0.055 0.000 2.460 342 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 342 H C 2.909 178.180 175.328 -0.096 0.000 1.103 342 H CA 1.297 57.361 56.048 0.027 0.000 1.292 342 H CB 0.215 29.960 29.762 -0.029 0.000 1.376 342 H HN 0.569 nan 8.280 nan 0.000 0.531 343 S N 0.036 115.666 115.700 -0.117 0.000 2.406 343 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 343 S C 1.741 176.121 174.600 -0.366 0.000 1.020 343 S CA 0.738 58.749 58.200 -0.315 0.000 0.965 343 S CB -0.333 62.534 63.200 -0.555 0.000 0.798 343 S HN 0.253 nan 8.310 nan 0.000 0.488 344 F N 2.469 122.329 119.950 -0.149 0.000 2.149 344 F HA 0.356 4.882 4.527 -0.000 0.000 0.294 344 F C 2.972 178.696 175.800 -0.126 0.000 1.095 344 F CA 0.380 58.296 58.000 -0.140 0.000 1.276 344 F CB -1.202 37.704 39.000 -0.157 0.000 1.023 344 F HN 0.288 nan 8.300 nan 0.000 0.480 345 A N 0.556 123.432 122.820 0.093 0.000 1.917 345 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 345 A C 2.288 179.847 177.584 -0.041 0.000 1.182 345 A CA 2.664 54.719 52.037 0.031 0.000 0.633 345 A CB -1.505 17.604 19.000 0.182 0.000 0.819 345 A HN 0.327 nan 8.150 nan 0.000 0.448 346 V N -3.344 116.553 119.914 -0.028 0.000 3.041 346 V HA -0.001 4.119 4.120 -0.000 0.000 0.260 346 V C 1.529 177.587 176.094 -0.060 0.000 1.105 346 V CA 1.804 64.067 62.300 -0.061 0.000 1.125 346 V CB -0.534 31.237 31.823 -0.087 0.000 0.730 346 V HN 0.411 nan 8.190 nan 0.000 0.479 347 E N 0.484 120.657 120.200 -0.044 0.000 2.489 347 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 347 E C 1.220 177.811 176.600 -0.016 0.000 1.057 347 E CA 0.757 57.149 56.400 -0.013 0.000 0.866 347 E CB 0.461 30.162 29.700 0.001 0.000 0.916 347 E HN 0.817 nan 8.360 nan 0.000 0.500 348 S N -0.114 115.535 115.700 -0.086 0.000 2.765 348 S HA -0.199 4.270 4.470 -0.000 0.000 0.266 348 S C 0.328 174.824 174.600 -0.174 0.000 1.302 348 S CA 0.783 58.888 58.200 -0.159 0.000 1.274 348 S CB -1.147 62.055 63.200 0.003 0.000 1.559 348 S HN 0.337 nan 8.310 nan 0.000 0.658 349 E N 1.643 121.805 120.200 -0.064 0.000 1.858 349 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 349 E C 1.199 177.769 176.600 -0.050 0.000 1.172 349 E CA -0.236 56.171 56.400 0.012 0.000 1.127 349 E CB 0.005 29.792 29.700 0.145 0.000 1.084 349 E HN 0.474 nan 8.360 nan 0.000 0.455 350 H N 1.074 120.151 119.070 0.012 0.000 2.387 350 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 350 H C 0.985 176.274 175.328 -0.064 0.000 1.090 350 H CA 1.201 57.245 56.048 -0.006 0.000 1.332 350 H CB 0.398 30.162 29.762 0.003 0.000 1.386 350 H HN 0.414 nan 8.280 nan 0.000 0.516 351 D N 0.635 121.054 120.400 0.033 0.000 2.084 351 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 351 D C 2.331 178.521 176.300 -0.183 0.000 0.985 351 D CA 0.973 54.937 54.000 -0.059 0.000 0.826 351 D CB -0.122 40.646 40.800 -0.054 0.000 0.978 351 D HN 0.477 nan 8.370 nan 0.000 0.456 352 Q N 0.370 119.972 119.800 -0.330 0.000 2.230 352 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 352 Q C 0.972 176.533 176.000 -0.732 0.000 0.963 352 Q CA 0.602 55.984 55.803 -0.702 0.000 0.866 352 Q CB 0.056 28.041 28.738 -1.255 0.000 0.931 352 Q HN 0.135 nan 8.270 nan 0.000 0.452 356 A N -0.414 122.285 122.820 -0.201 0.000 1.930 356 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 356 A C 1.845 179.331 177.584 -0.163 0.000 1.175 356 A CA 1.904 53.844 52.037 -0.161 0.000 0.627 356 A CB -0.733 18.304 19.000 0.061 0.000 0.815 356 A HN 0.661 nan 8.150 nan 0.000 0.443 357 Y N -1.840 118.406 120.300 -0.090 0.000 2.314 357 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 357 Y C 1.952 177.719 175.900 -0.222 0.000 1.129 357 Y CA 0.250 58.242 58.100 -0.179 0.000 1.201 357 Y CB -0.850 37.444 38.460 -0.276 0.000 0.999 357 Y HN 0.319 nan 8.280 nan 0.000 0.541 358 F N 0.238 120.166 119.950 -0.037 0.000 2.293 358 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 358 F C 2.558 178.270 175.800 -0.147 0.000 1.086 358 F CA 1.664 59.620 58.000 -0.074 0.000 1.375 358 F CB -0.892 38.048 39.000 -0.100 0.000 1.045 358 F HN 0.121 nan 8.300 nan 0.000 0.516 359 T N -2.870 111.603 114.554 -0.136 0.000 2.942 359 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 359 T C 2.107 176.643 174.700 -0.274 0.000 1.062 359 T CA 0.780 62.642 62.100 -0.397 0.000 1.139 359 T CB -0.607 67.599 68.868 -1.102 0.000 0.883 359 T HN 0.120 nan 8.240 nan 0.000 0.468 360 A N 1.116 123.859 122.820 -0.128 0.000 2.119 360 A HA 0.601 4.921 4.320 -0.000 0.000 0.217 360 A C 2.526 180.143 177.584 0.054 0.000 1.153 360 A CA 1.123 53.189 52.037 0.048 0.000 0.692 360 A CB -0.875 18.219 19.000 0.156 0.000 0.799 360 A HN 0.714 nan 8.150 nan 0.000 0.458 361 A N -1.176 121.669 122.820 0.041 0.000 2.081 361 A HA 0.045 4.364 4.320 -0.000 0.000 0.214 361 A C 1.977 179.607 177.584 0.076 0.000 1.158 361 A CA 0.778 52.857 52.037 0.070 0.000 0.724 361 A CB -0.132 18.914 19.000 0.077 0.000 0.826 361 A HN 0.436 nan 8.150 nan 0.000 0.463 362 Q N -0.078 119.753 119.800 0.052 0.000 2.187 362 Q HA 0.150 4.490 4.340 -0.000 0.000 0.199 362 Q C 0.813 176.839 176.000 0.044 0.000 0.957 362 Q CA 0.470 56.299 55.803 0.044 0.000 0.857 362 Q CB -0.362 28.384 28.738 0.012 0.000 0.929 362 Q HN 0.597 nan 8.270 nan 0.000 0.453 366 G N 0.766 109.620 108.800 0.090 0.000 2.253 366 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 366 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 366 G C 0.251 175.241 174.900 0.150 0.000 0.998 366 G CA 0.230 45.386 45.100 0.093 0.000 0.621 366 G HN 0.705 nan 8.290 nan 0.000 0.524 367 C N 3.001 122.413 119.300 0.185 0.000 2.593 367 C HA 0.583 5.043 4.460 -0.000 0.000 0.409 367 C C 2.082 177.252 174.990 0.300 0.000 1.304 367 C CA 0.313 59.522 59.018 0.317 0.000 2.007 367 C CB -0.060 27.857 27.740 0.295 0.000 2.614 367 C HN 0.573 nan 8.230 nan 0.000 0.585 368 H N 4.392 123.622 119.070 0.267 0.000 2.563 368 H HA 0.070 4.626 4.556 -0.000 0.000 0.264 368 H C 1.490 176.874 175.328 0.092 0.000 0.957 368 H CA 0.736 56.880 56.048 0.160 0.000 1.173 368 H CB -0.229 29.632 29.762 0.164 0.000 1.420 368 H HN 0.724 nan 8.280 nan 0.000 0.551 369 L N 0.662 121.643 121.223 -0.404 0.000 2.072 369 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 369 L C -1.131 175.691 176.870 -0.079 0.000 1.079 369 L CA 0.047 54.684 54.840 -0.339 0.000 0.752 369 L CB -1.233 40.720 42.059 -0.177 0.000 0.906 369 L HN 0.248 nan 8.230 nan 0.000 0.436 373 Y N 1.507 121.578 120.300 -0.382 0.000 2.314 373 Y HA 0.206 4.755 4.550 -0.000 0.000 0.294 373 Y C 2.447 178.025 175.900 -0.536 0.000 1.119 373 Y CA 1.834 59.623 58.100 -0.518 0.000 1.179 373 Y CB -0.367 37.531 38.460 -0.936 0.000 1.025 373 Y HN 0.319 nan 8.280 nan 0.000 0.541 374 I N -2.311 117.958 120.570 -0.502 0.000 2.208 374 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 374 I C 2.494 178.247 176.117 -0.606 0.000 1.097 374 I CA 1.795 62.718 61.300 -0.628 0.000 1.363 374 I CB -1.254 36.107 38.000 -1.065 0.000 1.051 374 I HN 0.138 nan 8.210 nan 0.000 0.413 375 G N 1.742 110.185 108.800 -0.595 0.000 2.450 375 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 375 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 375 G C 1.634 176.273 174.900 -0.435 0.000 1.130 375 G CA 0.978 45.748 45.100 -0.549 0.000 0.760 375 G HN 0.373 nan 8.290 nan 0.000 0.557 376 L N 0.673 121.725 121.223 -0.284 0.000 2.005 376 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 376 L C 2.584 179.511 176.870 0.094 0.000 1.072 376 L CA 1.842 56.740 54.840 0.096 0.000 0.744 376 L CB -0.671 41.492 42.059 0.174 0.000 0.895 376 L HN 0.114 nan 8.230 nan 0.000 0.433 377 E N -0.807 119.403 120.200 0.017 0.000 2.130 377 E HA -0.269 4.080 4.350 -0.000 0.000 0.196 377 E C 2.231 178.843 176.600 0.021 0.000 0.998 377 E CA 1.540 57.972 56.400 0.054 0.000 0.806 377 E CB -0.506 29.186 29.700 -0.013 0.000 0.738 377 E HN 0.544 nan 8.360 nan 0.000 0.459 378 Y N 0.525 120.808 120.300 -0.027 0.000 2.145 378 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 378 Y C 2.631 178.546 175.900 0.026 0.000 1.145 378 Y CA 1.374 59.461 58.100 -0.022 0.000 1.148 378 Y CB -0.916 37.496 38.460 -0.080 0.000 0.981 378 Y HN 0.105 nan 8.280 nan 0.000 0.507 379 G N -0.826 108.109 108.800 0.226 0.000 2.484 379 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 379 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 379 G C 1.355 176.355 174.900 0.166 0.000 1.130 379 G CA 0.353 45.578 45.100 0.208 0.000 0.784 379 G HN 0.359 nan 8.290 nan 0.000 0.543 380 L N 1.375 122.693 121.223 0.158 0.000 2.627 380 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 380 L C 1.657 178.527 176.870 0.000 0.000 1.150 380 L CA 0.945 55.865 54.840 0.133 0.000 0.917 380 L CB 0.124 42.325 42.059 0.237 0.000 1.104 380 L HN 0.352 nan 8.230 nan 0.000 0.445 381 T N -6.199 108.365 114.554 0.016 0.000 3.407 381 T HA 0.172 4.522 4.350 -0.000 0.000 0.308 381 T C 0.464 175.179 174.700 0.025 0.000 0.919 381 T CA -0.359 61.714 62.100 -0.045 0.000 0.960 381 T CB 0.139 68.975 68.868 -0.053 0.000 1.193 381 T HN 0.138 nan 8.240 nan 0.000 0.568 382 N N 0.975 119.709 118.700 0.057 0.000 2.967 382 N HA -0.126 4.614 4.740 -0.000 0.000 0.241 382 N C -0.658 174.893 175.510 0.068 0.000 0.983 382 N CA 0.612 53.697 53.050 0.058 0.000 0.918 382 N CB -1.986 36.523 38.487 0.037 0.000 1.109 382 N HN 0.543 nan 8.380 nan 0.000 0.567 383 N N 0.694 119.457 118.700 0.106 0.000 3.331 383 N HA 0.196 4.936 4.740 -0.000 0.000 0.303 383 N C 0.534 176.080 175.510 0.060 0.000 1.326 383 N CA 0.122 53.221 53.050 0.082 0.000 1.207 383 N CB 0.296 38.874 38.487 0.152 0.000 1.477 383 N HN 0.216 nan 8.380 nan 0.000 0.541 384 S N 0.954 116.689 115.700 0.057 0.000 2.359 384 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 384 S C 1.869 176.498 174.600 0.048 0.000 1.035 384 S CA 1.095 59.336 58.200 0.068 0.000 1.018 384 S CB 0.122 63.352 63.200 0.050 0.000 0.876 384 S HN 0.525 nan 8.310 nan 0.000 0.448 385 K N 0.858 121.263 120.400 0.010 0.000 2.097 385 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 385 K C 2.020 178.606 176.600 -0.024 0.000 1.049 385 K CA 0.923 57.207 56.287 -0.005 0.000 0.933 385 K CB -0.167 32.321 32.500 -0.020 0.000 0.717 385 K HN 0.280 nan 8.250 nan 0.000 0.442 386 L N -0.064 121.105 121.223 -0.089 0.000 2.131 386 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 386 L C 2.436 179.327 176.870 0.035 0.000 1.087 386 L CA 0.862 55.617 54.840 -0.142 0.000 0.767 386 L CB -0.397 41.309 42.059 -0.590 0.000 0.917 386 L HN 0.265 nan 8.230 nan 0.000 0.441 387 A N -0.486 122.350 122.820 0.028 0.000 1.986 387 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 387 A C 2.231 179.872 177.584 0.095 0.000 1.171 387 A CA 1.723 53.793 52.037 0.054 0.000 0.640 387 A CB -0.422 18.684 19.000 0.177 0.000 0.811 387 A HN 0.397 nan 8.150 nan 0.000 0.451 388 E N 0.143 120.426 120.200 0.139 0.000 2.028 388 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 388 E C 2.259 178.905 176.600 0.076 0.000 0.988 388 E CA 0.881 57.369 56.400 0.147 0.000 0.799 388 E CB -0.266 29.484 29.700 0.084 0.000 0.755 388 E HN 0.600 nan 8.360 nan 0.000 0.447 389 R N -0.729 119.772 120.500 0.003 0.000 2.105 389 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 389 R C 2.343 178.506 176.300 -0.228 0.000 1.135 389 R CA 1.376 57.390 56.100 -0.142 0.000 0.967 389 R CB -0.332 29.805 30.300 -0.271 0.000 0.861 389 R HN 0.216 nan 8.270 nan 0.000 0.442 390 F N -1.225 118.647 119.950 -0.130 0.000 2.473 390 F HA 0.018 4.545 4.527 0.000 0.000 0.294 390 F C 1.775 177.450 175.800 -0.207 0.000 1.103 390 F CA 0.471 58.357 58.000 -0.189 0.000 1.442 390 F CB -0.114 38.729 39.000 -0.262 0.000 1.097 390 F HN -0.140 nan 8.300 nan 0.000 0.547 391 F N 0.500 120.499 119.950 0.082 0.000 2.113 391 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 391 F C 2.795 178.558 175.800 -0.061 0.000 1.103 391 F CA 1.310 59.284 58.000 -0.043 0.000 1.248 391 F CB -1.385 37.531 39.000 -0.141 0.000 0.999 391 F HN -0.066 nan 8.300 nan 0.000 0.475 392 S N -0.523 115.251 115.700 0.123 0.000 2.383 392 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 392 S C 1.881 176.496 174.600 0.026 0.000 1.026 392 S CA 0.944 59.178 58.200 0.056 0.000 0.981 392 S CB -0.827 62.395 63.200 0.037 0.000 0.818 392 S HN 0.461 nan 8.310 nan 0.000 0.472 393 Q N 1.217 121.007 119.800 -0.016 0.000 2.096 393 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 393 Q C 2.596 178.622 176.000 0.043 0.000 0.982 393 Q CA 1.584 57.368 55.803 -0.031 0.000 0.850 393 Q CB -0.535 28.123 28.738 -0.132 0.000 0.901 393 Q HN 0.782 nan 8.270 nan 0.000 0.422 394 A N 0.393 123.267 122.820 0.089 0.000 1.930 394 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 394 A C 2.026 179.678 177.584 0.113 0.000 1.175 394 A CA 0.878 53.013 52.037 0.164 0.000 0.627 394 A CB -0.475 18.646 19.000 0.203 0.000 0.815 394 A HN 0.265 nan 8.150 nan 0.000 0.443 395 L N 0.433 121.703 121.223 0.078 0.000 2.027 395 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 395 L C 2.880 179.764 176.870 0.023 0.000 1.074 395 L CA 1.597 56.463 54.840 0.043 0.000 0.745 395 L CB -0.336 41.749 42.059 0.043 0.000 0.898 395 L HN 0.564 nan 8.230 nan 0.000 0.433 396 S N -0.633 115.085 115.700 0.029 0.000 2.528 396 S HA -0.126 4.344 4.470 -0.000 0.000 0.244 396 S C 1.556 176.159 174.600 0.005 0.000 0.982 396 S CA 0.919 59.130 58.200 0.018 0.000 0.953 396 S CB -0.676 62.535 63.200 0.017 0.000 0.754 396 S HN 0.419 nan 8.310 nan 0.000 0.529 397 I N 0.644 121.209 120.570 -0.008 0.000 2.834 397 I HA 0.293 4.463 4.170 -0.000 0.000 0.239 397 I C 1.325 177.385 176.117 -0.094 0.000 1.073 397 I CA 0.437 61.718 61.300 -0.032 0.000 1.459 397 I CB -0.345 37.657 38.000 0.004 0.000 1.288 397 I HN 0.339 nan 8.210 nan 0.000 0.455 398 A N 1.617 124.306 122.820 -0.218 0.000 2.644 398 A HA 0.494 4.814 4.320 -0.000 0.000 0.343 398 A C -2.109 175.411 177.584 -0.107 0.000 1.324 398 A CA -1.209 50.714 52.037 -0.190 0.000 0.846 398 A CB -0.165 18.643 19.000 -0.320 0.000 1.128 398 A HN 0.079 nan 8.150 nan 0.000 0.484 399 P HA -0.046 nan 4.420 nan 0.000 0.233 399 P C 0.254 177.561 177.300 0.012 0.000 1.167 399 P CA 0.966 64.070 63.100 0.008 0.000 0.770 399 P CB 0.379 32.093 31.700 0.022 0.000 0.837 400 E N 0.444 120.633 120.200 -0.018 0.000 2.364 400 E HA 0.134 4.484 4.350 -0.000 0.000 0.270 400 E C -0.360 176.210 176.600 -0.049 0.000 1.398 400 E CA 0.173 56.556 56.400 -0.029 0.000 1.721 400 E CB -0.390 29.285 29.700 -0.041 0.000 1.525 400 E HN 0.180 nan 8.360 nan 0.000 0.446 401 D N 0.894 121.275 120.400 -0.031 0.000 2.505 401 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 401 D C -1.935 174.330 176.300 -0.058 0.000 1.164 401 D CA -2.271 51.705 54.000 -0.040 0.000 0.870 401 D CB 2.252 43.094 40.800 0.070 0.000 1.160 401 D HN -0.180 nan 8.370 nan 0.000 0.549 402 P HA -0.081 nan 4.420 nan 0.000 0.215 402 P C 1.399 178.661 177.300 -0.063 0.000 1.157 402 P CA 0.832 63.821 63.100 -0.184 0.000 0.868 402 P CB 0.137 31.586 31.700 -0.418 0.000 0.788 403 F N -0.459 119.521 119.950 0.051 0.000 2.069 403 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 403 F C 1.750 177.549 175.800 -0.002 0.000 1.113 403 F CA 0.385 58.408 58.000 0.039 0.000 1.214 403 F CB -1.989 37.026 39.000 0.026 0.000 0.978 403 F HN -0.280 nan 8.300 nan 0.000 0.474 407 E N 1.706 121.977 120.200 0.118 0.000 2.253 407 E HA -0.110 4.240 4.350 -0.000 0.000 0.202 407 E C 2.261 178.552 176.600 -0.515 0.000 1.014 407 E CA 1.452 57.829 56.400 -0.037 0.000 0.823 407 E CB -0.427 29.310 29.700 0.062 0.000 0.736 407 E HN 0.307 nan 8.360 nan 0.000 0.478 408 V N 0.926 120.293 119.914 -0.912 0.000 2.343 408 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 408 V C 2.405 178.060 176.094 -0.732 0.000 1.051 408 V CA 2.014 63.559 62.300 -1.259 0.000 1.036 408 V CB -1.116 29.811 31.823 -1.492 0.000 0.654 408 V HN 0.365 nan 8.190 nan 0.000 0.451 409 G N 0.068 108.468 108.800 -0.666 0.000 2.434 409 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 409 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 409 G C 1.672 176.399 174.900 -0.287 0.000 1.202 409 G CA 1.181 45.919 45.100 -0.602 0.000 0.788 409 G HN 0.323 nan 8.290 nan 0.000 0.539 410 V N 0.826 120.539 119.914 -0.335 0.000 2.257 410 V HA -0.299 3.821 4.120 -0.000 0.000 0.257 410 V C 3.018 179.195 176.094 0.138 0.000 1.077 410 V CA 2.079 64.417 62.300 0.064 0.000 1.063 410 V CB -1.098 30.778 31.823 0.089 0.000 0.664 410 V HN 0.237 nan 8.190 nan 0.000 0.450 411 V N 0.073 120.015 119.914 0.046 0.000 2.255 411 V HA -0.312 3.807 4.120 -0.000 0.000 0.247 411 V C 2.745 178.914 176.094 0.125 0.000 1.051 411 V CA 2.360 64.726 62.300 0.111 0.000 1.018 411 V CB -1.311 30.588 31.823 0.127 0.000 0.641 411 V HN 0.613 nan 8.190 nan 0.000 0.445 412 A N -0.688 122.172 122.820 0.067 0.000 1.917 412 A HA -0.299 4.020 4.320 -0.000 0.000 0.219 412 A C 2.159 179.809 177.584 0.110 0.000 1.182 412 A CA 2.287 54.363 52.037 0.065 0.000 0.633 412 A CB -0.884 18.149 19.000 0.055 0.000 0.819 412 A HN 0.572 nan 8.150 nan 0.000 0.448 413 F N 0.630 120.639 119.950 0.098 0.000 2.091 413 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 413 F C 2.594 178.484 175.800 0.151 0.000 1.103 413 F CA 2.369 60.495 58.000 0.209 0.000 1.228 413 F CB -0.119 39.091 39.000 0.349 0.000 0.984 413 F HN 0.329 nan 8.300 nan 0.000 0.477 414 Q N -0.407 119.689 119.800 0.492 0.000 2.230 414 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 414 Q C 1.550 177.636 176.000 0.144 0.000 0.963 414 Q CA 0.956 56.965 55.803 0.344 0.000 0.866 414 Q CB -0.274 28.618 28.738 0.257 0.000 0.931 414 Q HN 0.404 nan 8.270 nan 0.000 0.452 415 N N 0.084 118.818 118.700 0.057 0.000 2.520 415 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 415 N C 0.665 176.073 175.510 -0.169 0.000 1.068 415 N CA 1.138 54.170 53.050 -0.030 0.000 0.911 415 N CB 0.354 38.826 38.487 -0.025 0.000 0.961 415 N HN 0.408 nan 8.380 nan 0.000 0.446 416 G N 0.744 109.340 108.800 -0.341 0.000 2.203 416 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 416 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 416 G C -0.232 173.991 174.900 -1.129 0.000 1.058 416 G CA -0.227 44.376 45.100 -0.829 0.000 0.781 416 G HN 0.414 nan 8.290 nan 0.000 0.496 417 E N -0.051 119.634 120.200 -0.858 0.000 3.846 417 E HA 0.206 4.556 4.350 -0.000 0.000 0.216 417 E C 1.249 177.641 176.600 -0.348 0.000 1.092 417 E CA -0.958 55.125 56.400 -0.529 0.000 1.370 417 E CB 0.021 29.586 29.700 -0.224 0.000 1.227 417 E HN 0.546 nan 8.360 nan 0.000 0.442 418 W N 0.648 121.898 121.300 -0.083 0.000 2.387 418 W HA -0.232 4.428 4.660 -0.000 0.000 0.272 418 W C 2.050 178.563 176.519 -0.010 0.000 1.224 418 W CA 1.240 58.525 57.345 -0.101 0.000 1.210 418 W CB -0.811 28.521 29.460 -0.214 0.000 1.125 418 W HN 0.323 nan 8.180 nan 0.000 0.572 419 K N 1.270 121.756 120.400 0.143 0.000 1.973 419 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 419 K C 1.942 178.591 176.600 0.082 0.000 1.047 419 K CA 2.598 58.944 56.287 0.099 0.000 0.937 419 K CB -1.790 30.741 32.500 0.052 0.000 0.721 419 K HN 0.284 nan 8.250 nan 0.000 0.440 420 T N -1.701 112.886 114.554 0.055 0.000 2.929 420 T HA 0.144 4.494 4.350 -0.000 0.000 0.271 420 T C 2.186 176.977 174.700 0.152 0.000 1.085 420 T CA 1.484 63.629 62.100 0.075 0.000 1.125 420 T CB -0.392 68.522 68.868 0.076 0.000 0.874 420 T HN 0.535 nan 8.240 nan 0.000 0.494 421 A N 1.737 124.669 122.820 0.187 0.000 1.902 421 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 421 A C 2.312 180.165 177.584 0.449 0.000 1.181 421 A CA 1.797 54.038 52.037 0.341 0.000 0.623 421 A CB -0.865 18.389 19.000 0.422 0.000 0.818 421 A HN 0.722 nan 8.150 nan 0.000 0.443 422 E N 0.077 120.451 120.200 0.291 0.000 2.110 422 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 422 E C 2.251 178.943 176.600 0.154 0.000 0.988 422 E CA 1.757 58.285 56.400 0.213 0.000 0.804 422 E CB -0.301 29.468 29.700 0.116 0.000 0.745 422 E HN 0.535 nan 8.360 nan 0.000 0.458 423 K N 0.692 121.142 120.400 0.083 0.000 1.971 423 K HA -0.211 4.109 4.320 -0.000 0.000 0.221 423 K C 1.616 178.173 176.600 -0.072 0.000 1.050 423 K CA 1.859 58.114 56.287 -0.055 0.000 0.967 423 K CB -1.906 30.509 32.500 -0.143 0.000 0.733 423 K HN 0.446 nan 8.250 nan 0.000 0.445 424 W N -0.895 120.380 121.300 -0.042 0.000 2.421 424 W HA 0.067 4.727 4.660 -0.000 0.000 0.270 424 W C 1.894 178.294 176.519 -0.198 0.000 1.233 424 W CA 0.306 57.564 57.345 -0.144 0.000 1.226 424 W CB -0.187 29.130 29.460 -0.238 0.000 1.121 424 W HN 0.344 nan 8.180 nan 0.000 0.579 425 F N -0.892 119.135 119.950 0.128 0.000 2.456 425 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 425 F C 1.926 177.728 175.800 0.004 0.000 1.104 425 F CA 1.121 59.134 58.000 0.022 0.000 1.435 425 F CB -0.420 38.563 39.000 -0.028 0.000 1.078 425 F HN -0.180 nan 8.300 nan 0.000 0.546 426 L N -1.288 120.026 121.223 0.151 0.000 2.357 426 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 426 L C 1.782 178.660 176.870 0.014 0.000 1.075 426 L CA 0.338 55.221 54.840 0.072 0.000 0.830 426 L CB -0.304 41.780 42.059 0.041 0.000 0.996 426 L HN -0.121 nan 8.230 nan 0.000 0.467 427 D N 0.867 121.237 120.400 -0.050 0.000 2.104 427 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 427 D C 2.152 178.466 176.300 0.022 0.000 0.994 427 D CA 1.547 55.491 54.000 -0.093 0.000 0.830 427 D CB 0.073 40.688 40.800 -0.309 0.000 0.959 427 D HN 0.255 nan 8.370 nan 0.000 0.452 428 A N -0.227 122.651 122.820 0.097 0.000 2.121 428 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 428 A C 2.019 179.645 177.584 0.070 0.000 1.154 428 A CA 0.682 52.777 52.037 0.097 0.000 0.679 428 A CB -0.318 18.746 19.000 0.107 0.000 0.795 428 A HN 0.185 nan 8.150 nan 0.000 0.458 429 L N -0.366 120.902 121.223 0.075 0.000 2.062 429 L HA 0.093 4.433 4.340 -0.000 0.000 0.202 429 L C 1.060 177.946 176.870 0.027 0.000 1.079 429 L CA 1.138 56.020 54.840 0.069 0.000 0.755 429 L CB -0.373 41.743 42.059 0.095 0.000 0.913 429 L HN 0.325 nan 8.230 nan 0.000 0.445 430 E N 0.509 120.718 120.200 0.015 0.000 1.896 430 E HA 0.194 4.544 4.350 -0.000 0.000 0.276 430 E C 0.470 177.058 176.600 -0.020 0.000 1.171 430 E CA 0.756 57.152 56.400 -0.007 0.000 1.118 430 E CB -0.139 29.552 29.700 -0.015 0.000 1.077 430 E HN 0.420 nan 8.360 nan 0.000 0.452 431 K N -0.379 120.003 120.400 -0.030 0.000 1.218 431 K HA -0.064 4.256 4.320 -0.000 0.000 0.075 431 K C 1.253 177.805 176.600 -0.080 0.000 2.419 431 K CA 0.427 56.685 56.287 -0.048 0.000 1.018 431 K CB -1.769 30.710 32.500 -0.035 0.000 2.696 431 K HN 0.173 nan 8.250 nan 0.000 0.337 432 I N 2.180 122.699 120.570 -0.085 0.000 2.286 432 I HA 0.266 4.435 4.170 -0.000 0.000 0.191 432 I C 2.369 178.382 176.117 -0.174 0.000 1.044 432 I CA 3.088 64.299 61.300 -0.148 0.000 1.359 432 I CB -1.208 36.714 38.000 -0.131 0.000 1.159 432 I HN 0.719 nan 8.210 nan 0.000 0.406 433 K N 1.018 121.311 120.400 -0.177 0.000 2.211 433 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 433 K C 2.042 178.574 176.600 -0.114 0.000 1.047 433 K CA 2.152 58.336 56.287 -0.172 0.000 0.935 433 K CB -0.714 31.683 32.500 -0.172 0.000 0.728 433 K HN 0.802 nan 8.250 nan 0.000 0.452 434 A N 1.062 123.831 122.820 -0.086 0.000 1.865 434 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 434 A C 2.586 180.131 177.584 -0.064 0.000 1.191 434 A CA 2.572 54.573 52.037 -0.060 0.000 0.623 434 A CB -1.329 17.646 19.000 -0.043 0.000 0.826 434 A HN 0.398 nan 8.150 nan 0.000 0.444 435 I N -0.927 119.597 120.570 -0.076 0.000 3.527 435 I HA 0.438 4.608 4.170 -0.000 0.000 0.210 435 I C 1.847 177.911 176.117 -0.088 0.000 1.029 435 I CA 0.895 62.150 61.300 -0.075 0.000 1.433 435 I CB -1.811 36.142 38.000 -0.078 0.000 1.300 435 I HN 0.515 nan 8.210 nan 0.000 0.418 436 G N 1.881 110.612 108.800 -0.114 0.000 2.690 436 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 436 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 436 G C 0.020 174.830 174.900 -0.150 0.000 0.793 436 G CA 0.696 45.721 45.100 -0.126 0.000 1.818 436 G HN 1.334 nan 8.290 nan 0.000 0.515 437 N N -0.224 118.409 118.700 -0.112 0.000 2.463 437 N HA 0.877 5.617 4.740 -0.000 0.000 0.270 437 N C 0.218 175.674 175.510 -0.090 0.000 1.205 437 N CA 0.348 53.330 53.050 -0.114 0.000 0.974 437 N CB 0.693 39.129 38.487 -0.085 0.000 1.197 437 N HN 1.196 nan 8.380 nan 0.000 0.504 442 D N 1.315 121.788 120.400 0.121 0.000 2.338 442 D HA 0.624 5.264 4.640 -0.000 0.000 0.255 442 D C 0.943 177.370 176.300 0.211 0.000 1.237 442 D CA 0.786 54.865 54.000 0.131 0.000 0.883 442 D CB 0.321 41.170 40.800 0.082 0.000 1.087 442 D HN 2.286 nan 8.370 nan 0.000 0.485 443 K N 0.197 120.690 120.400 0.155 0.000 3.156 443 K HA -0.039 4.281 4.320 -0.000 0.000 0.266 443 K C -0.208 176.517 176.600 0.209 0.000 0.966 443 K CA 1.549 57.909 56.287 0.121 0.000 0.719 443 K CB -2.507 30.030 32.500 0.061 0.000 1.333 443 K HN 1.466 nan 8.250 nan 0.000 0.468 444 W N -1.805 119.499 121.300 0.006 0.000 3.372 444 W HA 0.538 5.198 4.660 -0.000 0.000 0.315 444 W C 0.457 176.989 176.519 0.021 0.000 1.223 444 W CA 0.725 58.085 57.345 0.024 0.000 1.202 444 W CB 1.010 30.506 29.460 0.060 0.000 1.367 444 W HN 0.613 nan 8.180 nan 0.000 0.531 445 E N 2.898 122.619 120.200 -0.799 0.000 2.701 445 E HA 0.247 4.596 4.350 -0.000 0.000 0.201 445 E C -2.197 173.768 176.600 -1.058 0.000 0.961 445 E CA 0.522 56.517 56.400 -0.676 0.000 1.659 445 E CB -0.520 28.995 29.700 -0.308 0.000 1.970 445 E HN 0.314 nan 8.360 nan 0.000 1.021 446 P HA 0.129 nan 4.420 nan 0.000 0.309 446 P C 1.342 178.363 177.300 -0.466 0.000 1.423 446 P CA 0.593 63.314 63.100 -0.631 0.000 0.814 446 P CB 0.187 31.653 31.700 -0.390 0.000 1.900 447 L N -2.385 118.846 121.223 0.014 0.000 3.492 447 L HA -0.334 4.006 4.340 -0.000 0.000 0.053 447 L C 1.920 178.809 176.870 0.032 0.000 4.364 447 L CA 2.300 57.300 54.840 0.266 0.000 0.630 447 L CB -2.066 40.381 42.059 0.647 0.000 3.505 447 L HN 0.198 nan 8.230 nan 0.000 0.720 448 L N -0.353 120.930 121.223 0.101 0.000 1.971 448 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 448 L C 2.372 179.138 176.870 -0.174 0.000 1.072 448 L CA 2.246 57.104 54.840 0.030 0.000 0.758 448 L CB -0.809 41.348 42.059 0.162 0.000 0.889 448 L HN 0.771 nan 8.230 nan 0.000 0.433 449 N N 0.331 118.912 118.700 -0.197 0.000 2.182 449 N HA -0.254 4.485 4.740 -0.000 0.000 0.192 449 N C 1.383 176.731 175.510 -0.270 0.000 1.007 449 N CA 1.880 54.734 53.050 -0.327 0.000 0.873 449 N CB -0.158 38.246 38.487 -0.138 0.000 0.998 449 N HN 0.550 nan 8.380 nan 0.000 0.436 450 N N 0.068 118.610 118.700 -0.262 0.000 2.251 450 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 450 N C 1.733 176.898 175.510 -0.576 0.000 1.019 450 N CA 0.747 53.573 53.050 -0.374 0.000 0.862 450 N CB -0.054 38.170 38.487 -0.437 0.000 0.992 450 N HN 0.188 nan 8.380 nan 0.000 0.429 451 L N 0.874 121.658 121.223 -0.732 0.000 2.201 451 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 451 L C 2.574 179.103 176.870 -0.568 0.000 1.105 451 L CA 1.100 55.465 54.840 -0.792 0.000 0.775 451 L CB -0.902 40.578 42.059 -0.965 0.000 0.913 451 L HN 0.116 nan 8.230 nan 0.000 0.440 452 G N -1.329 107.195 108.800 -0.460 0.000 2.448 452 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 452 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 452 G C 1.523 176.451 174.900 0.048 0.000 1.127 452 G CA 0.542 45.581 45.100 -0.102 0.000 0.766 452 G HN 0.456 nan 8.290 nan 0.000 0.552 453 H N -0.326 118.750 119.070 0.010 0.000 2.428 453 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 453 H C 2.719 178.157 175.328 0.185 0.000 1.062 453 H CA 1.229 57.384 56.048 0.178 0.000 1.350 453 H CB 0.254 30.107 29.762 0.153 0.000 1.403 453 H HN 0.250 nan 8.280 nan 0.000 0.533 454 V N -0.018 120.019 119.914 0.204 0.000 2.323 454 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 454 V C 2.800 178.878 176.094 -0.026 0.000 1.041 454 V CA 1.343 63.697 62.300 0.089 0.000 1.025 454 V CB -0.755 31.115 31.823 0.077 0.000 0.656 454 V HN 0.456 nan 8.190 nan 0.000 0.451 455 C N 0.117 119.410 119.300 -0.011 0.000 2.429 455 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 455 C C 2.921 177.895 174.990 -0.026 0.000 1.262 455 C CA 1.244 60.263 59.018 0.001 0.000 1.733 455 C CB -1.180 26.609 27.740 0.082 0.000 2.010 455 C HN 0.576 nan 8.230 nan 0.000 0.483 456 R N 1.080 121.607 120.500 0.045 0.000 2.120 456 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 456 R C 1.858 178.160 176.300 0.003 0.000 1.123 456 R CA 1.236 57.421 56.100 0.141 0.000 0.975 456 R CB -0.164 30.220 30.300 0.140 0.000 0.866 456 R HN 0.361 nan 8.270 nan 0.000 0.446 457 K N 0.491 120.776 120.400 -0.191 0.000 2.432 457 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 457 K C 1.364 177.647 176.600 -0.527 0.000 1.038 457 K CA 0.657 56.607 56.287 -0.561 0.000 0.986 457 K CB 0.239 32.083 32.500 -1.094 0.000 0.782 457 K HN 0.322 nan 8.250 nan 0.000 0.485 458 L N 0.613 121.678 121.223 -0.263 0.000 2.769 458 L HA 0.119 4.459 4.340 -0.000 0.000 0.240 458 L C 0.216 176.940 176.870 -0.242 0.000 1.163 458 L CA -0.070 54.675 54.840 -0.159 0.000 0.962 458 L CB 0.129 42.161 42.059 -0.045 0.000 1.258 458 L HN -0.006 nan 8.230 nan 0.000 0.513 459 K N -1.207 118.944 120.400 -0.414 0.000 3.547 459 K HA -0.221 4.099 4.320 -0.000 0.000 0.309 459 K C 0.339 176.437 176.600 -0.837 0.000 1.324 459 K CA 0.960 56.732 56.287 -0.857 0.000 0.988 459 K CB -1.597 30.599 32.500 -0.505 0.000 1.261 459 K HN 0.346 nan 8.250 nan 0.000 0.444 460 K N 1.494 121.651 120.400 -0.406 0.000 3.358 460 K HA 0.036 4.356 4.320 -0.000 0.000 0.297 460 K C 0.844 177.385 176.600 -0.098 0.000 1.064 460 K CA -0.079 56.088 56.287 -0.201 0.000 1.144 460 K CB -0.304 32.158 32.500 -0.065 0.000 1.289 460 K HN 0.134 nan 8.250 nan 0.000 0.372 461 Y N 0.309 120.578 120.300 -0.052 0.000 2.151 461 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 461 Y C 2.441 178.299 175.900 -0.071 0.000 1.166 461 Y CA 0.983 59.035 58.100 -0.081 0.000 1.163 461 Y CB -0.906 37.485 38.460 -0.116 0.000 0.974 461 Y HN 0.345 nan 8.280 nan 0.000 0.511 462 A N -0.023 122.846 122.820 0.082 0.000 1.917 462 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 462 A C 2.271 179.859 177.584 0.007 0.000 1.182 462 A CA 2.185 54.238 52.037 0.027 0.000 0.633 462 A CB -0.765 18.240 19.000 0.008 0.000 0.819 462 A HN 0.550 nan 8.150 nan 0.000 0.448 463 E N -0.828 119.387 120.200 0.024 0.000 2.158 463 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 463 E C 2.183 178.849 176.600 0.109 0.000 0.982 463 E CA 0.622 57.038 56.400 0.027 0.000 0.823 463 E CB -0.165 29.587 29.700 0.086 0.000 0.766 463 E HN 0.564 nan 8.360 nan 0.000 0.468 464 A N 1.149 124.071 122.820 0.170 0.000 1.877 464 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 464 A C 2.134 179.846 177.584 0.213 0.000 1.186 464 A CA 1.084 53.277 52.037 0.260 0.000 0.620 464 A CB -0.805 18.306 19.000 0.185 0.000 0.822 464 A HN 0.268 nan 8.150 nan 0.000 0.443 465 L N -0.117 121.146 121.223 0.066 0.000 2.103 465 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 465 L C 2.120 178.997 176.870 0.013 0.000 1.080 465 L CA 1.733 56.565 54.840 -0.014 0.000 0.764 465 L CB -0.837 41.164 42.059 -0.095 0.000 0.890 465 L HN 0.359 nan 8.230 nan 0.000 0.435 466 D N -0.948 119.417 120.400 -0.058 0.000 2.097 466 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 466 D C 2.115 178.321 176.300 -0.157 0.000 0.989 466 D CA 1.574 55.474 54.000 -0.167 0.000 0.827 466 D CB -0.311 40.274 40.800 -0.358 0.000 0.966 466 D HN 0.366 nan 8.370 nan 0.000 0.456 467 Y N 0.613 120.901 120.300 -0.021 0.000 2.200 467 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 467 Y C 2.631 178.474 175.900 -0.095 0.000 1.137 467 Y CA 0.963 59.019 58.100 -0.072 0.000 1.163 467 Y CB -0.590 37.783 38.460 -0.145 0.000 0.988 467 Y HN 0.200 nan 8.280 nan 0.000 0.518 468 H N -0.094 119.042 119.070 0.110 0.000 2.421 468 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 468 H C 2.378 177.720 175.328 0.023 0.000 1.087 468 H CA 1.541 57.606 56.048 0.029 0.000 1.330 468 H CB -0.060 29.679 29.762 -0.038 0.000 1.388 468 H HN 0.307 nan 8.280 nan 0.000 0.526 469 R N 1.159 121.735 120.500 0.128 0.000 2.080 469 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 469 R C 2.141 178.483 176.300 0.069 0.000 1.137 469 R CA 1.692 57.845 56.100 0.089 0.000 0.943 469 R CB 0.017 30.348 30.300 0.053 0.000 0.846 469 R HN 0.397 nan 8.270 nan 0.000 0.431 470 Q N -0.355 119.478 119.800 0.055 0.000 2.124 470 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 470 Q C 2.126 178.171 176.000 0.074 0.000 0.977 470 Q CA 1.442 57.282 55.803 0.062 0.000 0.850 470 Q CB -0.136 28.640 28.738 0.064 0.000 0.901 470 Q HN 0.458 nan 8.270 nan 0.000 0.429 471 A N 0.840 123.700 122.820 0.067 0.000 2.042 471 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 471 A C 1.971 179.566 177.584 0.019 0.000 1.167 471 A CA 1.224 53.282 52.037 0.035 0.000 0.649 471 A CB -0.590 18.408 19.000 -0.004 0.000 0.809 471 A HN 0.342 nan 8.150 nan 0.000 0.457 472 L N -1.027 120.210 121.223 0.023 0.000 2.209 472 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 472 L C 2.333 179.208 176.870 0.008 0.000 1.094 472 L CA 0.531 55.361 54.840 -0.016 0.000 0.790 472 L CB -0.196 41.854 42.059 -0.015 0.000 0.932 472 L HN 0.241 nan 8.230 nan 0.000 0.447 473 V N 0.413 120.350 119.914 0.038 0.000 2.688 473 V HA -0.266 3.853 4.120 -0.000 0.000 0.256 473 V C 2.123 178.250 176.094 0.056 0.000 1.084 473 V CA 1.395 63.722 62.300 0.046 0.000 1.103 473 V CB -0.241 31.614 31.823 0.053 0.000 0.688 473 V HN 0.377 nan 8.190 nan 0.000 0.480 474 L N -1.512 119.752 121.223 0.069 0.000 2.286 474 L HA 0.286 4.626 4.340 -0.000 0.000 0.203 474 L C 0.822 177.728 176.870 0.059 0.000 1.068 474 L CA 0.756 55.657 54.840 0.102 0.000 0.811 474 L CB 0.242 42.420 42.059 0.197 0.000 0.989 474 L HN 0.125 nan 8.230 nan 0.000 0.467 475 I N 0.935 121.510 120.570 0.008 0.000 2.537 475 I HA 0.176 4.346 4.170 -0.000 0.000 0.276 475 I C -1.899 174.178 176.117 -0.066 0.000 1.063 475 I CA -1.396 59.887 61.300 -0.028 0.000 1.144 475 I CB 2.110 40.077 38.000 -0.056 0.000 1.252 475 I HN -0.194 nan 8.210 nan 0.000 0.480 476 P HA -0.164 nan 4.420 nan 0.000 0.218 476 P C 0.844 178.063 177.300 -0.136 0.000 1.149 476 P CA 1.058 64.113 63.100 -0.076 0.000 0.817 476 P CB 0.133 31.825 31.700 -0.013 0.000 0.785 477 Q N -0.796 118.955 119.800 -0.083 0.000 2.296 477 Q HA 0.103 4.443 4.340 -0.000 0.000 0.273 477 Q C -0.473 175.480 176.000 -0.078 0.000 0.900 477 Q CA 0.010 55.782 55.803 -0.053 0.000 0.993 477 Q CB -1.026 27.714 28.738 0.003 0.000 1.132 477 Q HN 0.046 nan 8.270 nan 0.000 0.439 478 N N 0.865 119.455 118.700 -0.183 0.000 2.462 478 N HA 0.334 5.074 4.740 -0.000 0.000 0.242 478 N C 0.508 175.961 175.510 -0.096 0.000 1.010 478 N CA 0.216 53.191 53.050 -0.124 0.000 0.939 478 N CB 1.455 39.869 38.487 -0.121 0.000 1.127 478 N HN 0.279 nan 8.380 nan 0.000 0.509 479 A N 2.715 125.562 122.820 0.045 0.000 1.892 479 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 479 A C 2.185 179.863 177.584 0.157 0.000 1.188 479 A CA 2.380 54.519 52.037 0.169 0.000 0.631 479 A CB -0.904 18.182 19.000 0.144 0.000 0.822 479 A HN 0.736 nan 8.150 nan 0.000 0.447 480 S N 0.171 115.919 115.700 0.080 0.000 2.359 480 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 480 S C 2.009 176.657 174.600 0.080 0.000 1.039 480 S CA 2.410 60.654 58.200 0.072 0.000 1.042 480 S CB -1.806 61.414 63.200 0.034 0.000 0.915 480 S HN 0.870 nan 8.310 nan 0.000 0.439 481 T N -1.702 112.877 114.554 0.042 0.000 2.881 481 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 481 T C 1.595 176.336 174.700 0.067 0.000 1.068 481 T CA 1.085 63.217 62.100 0.052 0.000 1.131 481 T CB -0.693 68.172 68.868 -0.006 0.000 0.871 481 T HN 0.382 nan 8.240 nan 0.000 0.479 482 Y N 2.115 122.468 120.300 0.087 0.000 2.092 482 Y HA -0.014 4.535 4.550 -0.000 0.000 0.282 482 Y C 3.243 179.203 175.900 0.099 0.000 1.126 482 Y CA 0.359 58.538 58.100 0.131 0.000 1.111 482 Y CB -1.268 37.270 38.460 0.131 0.000 0.987 482 Y HN 0.353 nan 8.280 nan 0.000 0.489 483 S N 0.156 116.045 115.700 0.315 0.000 2.380 483 S HA -0.309 4.161 4.470 -0.000 0.000 0.229 483 S C 2.294 176.968 174.600 0.124 0.000 1.043 483 S CA 1.770 60.155 58.200 0.308 0.000 1.038 483 S CB -0.740 62.686 63.200 0.376 0.000 0.872 483 S HN 0.445 nan 8.310 nan 0.000 0.456 484 A N 1.581 124.378 122.820 -0.037 0.000 1.873 484 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 484 A C 2.223 179.545 177.584 -0.437 0.000 1.193 484 A CA 1.875 53.718 52.037 -0.323 0.000 0.629 484 A CB -0.992 17.648 19.000 -0.599 0.000 0.826 484 A HN 0.692 nan 8.150 nan 0.000 0.447 485 I N -0.295 120.032 120.570 -0.405 0.000 2.226 485 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 485 I C 2.674 178.423 176.117 -0.614 0.000 1.100 485 I CA 1.113 62.099 61.300 -0.523 0.000 1.374 485 I CB -0.748 36.985 38.000 -0.446 0.000 1.057 485 I HN 0.378 nan 8.210 nan 0.000 0.413 486 G N 0.006 108.518 108.800 -0.480 0.000 2.422 486 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 486 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 486 G C 1.657 176.218 174.900 -0.565 0.000 1.146 486 G CA 0.545 45.277 45.100 -0.614 0.000 0.769 486 G HN 0.344 nan 8.290 nan 0.000 0.547 487 Y N 1.154 121.215 120.300 -0.398 0.000 2.274 487 Y HA -0.037 4.512 4.550 -0.000 0.000 0.290 487 Y C 2.431 178.200 175.900 -0.219 0.000 1.145 487 Y CA 0.883 58.982 58.100 -0.002 0.000 1.203 487 Y CB -0.096 38.507 38.460 0.237 0.000 0.984 487 Y HN 0.195 nan 8.280 nan 0.000 0.533 488 I N -0.859 119.434 120.570 -0.461 0.000 2.233 488 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 488 I C 2.481 178.188 176.117 -0.683 0.000 1.093 488 I CA 1.247 62.162 61.300 -0.641 0.000 1.380 488 I CB -0.657 37.009 38.000 -0.556 0.000 1.067 488 I HN 0.209 nan 8.210 nan 0.000 0.413 489 H N -0.253 118.535 119.070 -0.470 0.000 2.289 489 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 489 H C 2.578 177.602 175.328 -0.506 0.000 1.091 489 H CA 1.929 57.730 56.048 -0.411 0.000 1.274 489 H CB -0.802 28.748 29.762 -0.353 0.000 1.364 489 H HN 0.320 nan 8.280 nan 0.000 0.490 490 S N 0.663 116.113 115.700 -0.417 0.000 2.380 490 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 490 S C 1.338 175.555 174.600 -0.639 0.000 1.043 490 S CA 0.579 58.426 58.200 -0.590 0.000 1.038 490 S CB -0.523 62.536 63.200 -0.234 0.000 0.872 490 S HN 0.142 nan 8.310 nan 0.000 0.456 494 N N 1.793 120.544 118.700 0.085 0.000 3.111 494 N HA 0.281 5.021 4.740 -0.000 0.000 0.302 494 N C 0.994 176.554 175.510 0.084 0.000 1.317 494 N CA -0.455 52.654 53.050 0.099 0.000 1.151 494 N CB -0.247 38.263 38.487 0.038 0.000 1.456 494 N HN 0.197 nan 8.380 nan 0.000 0.547 495 F N 0.897 120.854 119.950 0.011 0.000 2.063 495 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 495 F C 2.100 177.912 175.800 0.020 0.000 1.105 495 F CA 1.448 59.469 58.000 0.035 0.000 1.215 495 F CB -0.377 38.658 39.000 0.058 0.000 0.972 495 F HN 0.331 nan 8.300 nan 0.000 0.483 496 E N -0.605 119.719 120.200 0.206 0.000 2.118 496 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 496 E C 1.928 178.545 176.600 0.028 0.000 0.992 496 E CA 1.247 57.705 56.400 0.097 0.000 0.804 496 E CB -0.277 29.463 29.700 0.067 0.000 0.741 496 E HN 0.242 nan 8.360 nan 0.000 0.458 497 N N -0.110 118.570 118.700 -0.034 0.000 2.376 497 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 497 N C 1.366 176.779 175.510 -0.160 0.000 1.024 497 N CA 0.943 53.907 53.050 -0.144 0.000 0.893 497 N CB 0.121 38.426 38.487 -0.303 0.000 0.980 497 N HN 0.127 nan 8.380 nan 0.000 0.439 498 A N -0.039 122.693 122.820 -0.148 0.000 1.929 498 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 498 A C 2.273 179.805 177.584 -0.086 0.000 1.176 498 A CA 1.087 53.027 52.037 -0.161 0.000 0.628 498 A CB -0.578 18.314 19.000 -0.180 0.000 0.816 498 A HN 0.107 nan 8.150 nan 0.000 0.444 499 V N 0.597 120.552 119.914 0.067 0.000 2.515 499 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 499 V C 2.273 178.420 176.094 0.089 0.000 1.058 499 V CA 2.186 64.553 62.300 0.112 0.000 1.064 499 V CB -0.760 31.135 31.823 0.121 0.000 0.675 499 V HN 0.575 nan 8.190 nan 0.000 0.461 500 D N -0.433 119.995 120.400 0.046 0.000 2.117 500 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 500 D C 1.956 178.164 176.300 -0.152 0.000 0.987 500 D CA 1.664 55.637 54.000 -0.045 0.000 0.829 500 D CB -0.164 40.544 40.800 -0.154 0.000 0.961 500 D HN 0.565 nan 8.370 nan 0.000 0.460 501 Y N -1.217 118.969 120.300 -0.191 0.000 2.337 501 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 501 Y C 1.967 177.760 175.900 -0.179 0.000 1.123 501 Y CA 0.392 58.348 58.100 -0.240 0.000 1.201 501 Y CB -0.127 38.182 38.460 -0.253 0.000 1.011 501 Y HN -0.057 nan 8.280 nan 0.000 0.545 502 F N -1.124 118.876 119.950 0.083 0.000 2.234 502 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 502 F C 2.334 178.102 175.800 -0.055 0.000 1.087 502 F CA 1.063 59.063 58.000 -0.001 0.000 1.340 502 F CB -0.677 38.267 39.000 -0.093 0.000 1.031 502 F HN 0.188 nan 8.300 nan 0.000 0.500 503 H N -0.381 118.764 119.070 0.125 0.000 2.333 503 H HA -0.057 4.499 4.556 -0.000 0.000 0.302 503 H C 2.362 177.665 175.328 -0.041 0.000 1.075 503 H CA 2.105 58.170 56.048 0.028 0.000 1.348 503 H CB -0.870 28.880 29.762 -0.020 0.000 1.393 503 H HN 0.211 nan 8.280 nan 0.000 0.509 504 T N -1.257 113.284 114.554 -0.021 0.000 3.098 504 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 504 T C 2.047 176.694 174.700 -0.088 0.000 1.145 504 T CA 0.717 62.714 62.100 -0.172 0.000 1.092 504 T CB -0.191 68.379 68.868 -0.497 0.000 0.908 504 T HN 0.302 nan 8.240 nan 0.000 0.526 505 A N 1.846 124.687 122.820 0.035 0.000 1.855 505 A HA 0.327 4.647 4.320 -0.000 0.000 0.213 505 A C 2.213 179.892 177.584 0.158 0.000 1.195 505 A CA 0.717 52.859 52.037 0.175 0.000 0.610 505 A CB -0.655 18.503 19.000 0.264 0.000 0.837 505 A HN 0.506 nan 8.150 nan 0.000 0.444 506 L N -0.080 121.224 121.223 0.135 0.000 2.376 506 L HA 0.020 4.359 4.340 -0.000 0.000 0.219 506 L C 2.231 179.153 176.870 0.087 0.000 1.133 506 L CA 0.548 55.451 54.840 0.106 0.000 0.816 506 L CB -0.390 41.728 42.059 0.099 0.000 0.933 506 L HN 0.438 nan 8.230 nan 0.000 0.449 507 G N -0.796 108.053 108.800 0.081 0.000 3.186 507 G HA2 0.179 4.139 3.960 -0.000 0.000 0.214 507 G HA3 0.179 4.139 3.960 -0.000 0.000 0.214 507 G C 0.920 175.863 174.900 0.070 0.000 1.222 507 G CA 0.422 45.553 45.100 0.053 0.000 0.921 507 G HN 0.294 nan 8.290 nan 0.000 0.504 508 L N -2.158 119.119 121.223 0.090 0.000 2.208 508 L HA 0.369 4.708 4.340 -0.000 0.000 0.133 508 L C 1.467 178.383 176.870 0.076 0.000 1.385 508 L CA -0.090 54.805 54.840 0.092 0.000 1.030 508 L CB 0.237 42.377 42.059 0.136 0.000 2.075 508 L HN 0.006 nan 8.230 nan 0.000 0.482 509 R N 0.725 121.278 120.500 0.089 0.000 2.221 509 R HA 0.510 4.850 4.340 -0.000 0.000 0.327 509 R C 0.398 176.739 176.300 0.069 0.000 1.033 509 R CA -0.205 55.938 56.100 0.072 0.000 0.887 509 R CB -0.019 30.327 30.300 0.076 0.000 1.057 509 R HN 0.248 nan 8.270 nan 0.000 0.455 510 R N 0.334 120.865 120.500 0.052 0.000 2.254 510 R HA 0.036 4.376 4.340 -0.000 0.000 0.195 510 R C 0.449 176.771 176.300 0.037 0.000 0.957 510 R CA 0.626 56.752 56.100 0.044 0.000 1.024 510 R CB 0.620 30.940 30.300 0.034 0.000 0.952 510 R HN 0.770 nan 8.270 nan 0.000 0.484 511 D N 0.515 120.938 120.400 0.039 0.000 2.358 511 D HA -0.055 4.584 4.640 -0.000 0.000 0.224 511 D C -0.524 175.803 176.300 0.044 0.000 1.123 511 D CA -0.054 53.967 54.000 0.034 0.000 0.833 511 D CB -0.092 40.727 40.800 0.031 0.000 0.946 511 D HN -0.107 nan 8.370 nan 0.000 0.505 512 D N 0.220 120.655 120.400 0.059 0.000 2.429 512 D HA -0.072 4.568 4.640 -0.000 0.000 0.253 512 D C 1.280 177.620 176.300 0.068 0.000 1.294 512 D CA 0.250 54.300 54.000 0.084 0.000 1.063 512 D CB 0.431 41.301 40.800 0.118 0.000 1.096 512 D HN -0.014 nan 8.370 nan 0.000 0.516 513 T N 2.458 117.050 114.554 0.063 0.000 2.833 513 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 513 T C 1.675 176.384 174.700 0.016 0.000 1.054 513 T CA 0.934 63.051 62.100 0.029 0.000 1.135 513 T CB -0.346 68.542 68.868 0.034 0.000 0.869 513 T HN 0.446 nan 8.240 nan 0.000 0.466 514 F N 1.292 121.197 119.950 -0.076 0.000 2.084 514 F HA 0.037 4.564 4.527 -0.000 0.000 0.296 514 F C 2.693 178.364 175.800 -0.215 0.000 1.111 514 F CA 1.652 59.578 58.000 -0.122 0.000 1.224 514 F CB -0.619 38.324 39.000 -0.097 0.000 0.991 514 F HN 0.079 nan 8.300 nan 0.000 0.471 515 S N -0.172 115.556 115.700 0.047 0.000 2.419 515 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 515 S C 1.970 176.315 174.600 -0.426 0.000 1.019 515 S CA 1.215 59.284 58.200 -0.218 0.000 0.982 515 S CB -0.400 62.901 63.200 0.168 0.000 0.789 515 S HN 0.265 nan 8.310 nan 0.000 0.490 516 V N 1.425 121.183 119.914 -0.260 0.000 2.331 516 V HA -0.062 4.058 4.120 -0.000 0.000 0.242 516 V C 1.702 177.598 176.094 -0.330 0.000 1.034 516 V CA 1.316 63.472 62.300 -0.241 0.000 1.027 516 V CB -1.549 30.198 31.823 -0.128 0.000 0.667 516 V HN 0.592 nan 8.190 nan 0.000 0.457 520 G N -0.238 108.409 108.800 -0.255 0.000 2.432 520 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 520 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 520 G C 1.075 175.916 174.900 -0.099 0.000 1.135 520 G CA 0.835 45.821 45.100 -0.190 0.000 0.767 520 G HN 0.330 nan 8.290 nan 0.000 0.550 521 H N -0.255 118.795 119.070 -0.033 0.000 2.457 521 H HA -0.004 4.552 4.556 -0.000 0.000 0.294 521 H C 2.592 178.007 175.328 0.144 0.000 1.064 521 H CA 0.763 56.836 56.048 0.043 0.000 1.330 521 H CB -0.441 29.340 29.762 0.030 0.000 1.395 521 H HN 0.326 nan 8.280 nan 0.000 0.541 522 C N -0.076 119.373 119.300 0.247 0.000 2.464 522 C HA 0.039 4.499 4.460 -0.000 0.000 0.278 522 C C 2.835 177.967 174.990 0.237 0.000 1.375 522 C CA 0.204 59.423 59.018 0.336 0.000 1.761 522 C CB -0.713 27.196 27.740 0.282 0.000 1.944 522 C HN 0.461 nan 8.230 nan 0.000 0.509 523 I N 0.490 121.151 120.570 0.151 0.000 2.810 523 I HA 0.145 4.315 4.170 -0.000 0.000 0.262 523 I C 1.728 177.946 176.117 0.168 0.000 1.131 523 I CA 0.834 62.233 61.300 0.165 0.000 1.453 523 I CB -0.459 37.599 38.000 0.098 0.000 1.161 523 I HN 0.330 nan 8.210 nan 0.000 0.444 527 I N 3.230 123.756 120.570 -0.074 0.000 2.624 527 I HA 0.344 4.514 4.170 -0.000 0.000 0.307 527 I C 0.675 176.703 176.117 -0.148 0.000 1.191 527 I CA 1.610 62.823 61.300 -0.146 0.000 1.708 527 I CB -0.635 37.348 38.000 -0.028 0.000 1.521 527 I HN 0.638 nan 8.210 nan 0.000 0.805 528 G N 3.767 112.432 108.800 -0.226 0.000 3.231 528 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.232 528 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.232 528 G C -0.188 174.598 174.900 -0.191 0.000 2.928 528 G CA -0.931 44.071 45.100 -0.163 0.000 0.879 528 G HN 0.448 nan 8.290 nan 0.000 0.424 529 D N 0.000 120.254 120.400 -0.243 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.866 54.000 -0.223 0.000 0.868 529 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683