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_C 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 LMEMLE 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 0.000 177.294 177.300 -0.010 0.000 1.155 231 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 231 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 232 V N 1.900 121.800 119.914 -0.023 0.000 3.217 232 V HA -0.108 4.489 4.120 0.794 0.000 0.264 232 V C 1.732 177.772 176.094 -0.090 0.000 1.135 232 V CA 2.115 64.376 62.300 -0.065 0.000 1.142 232 V CB -0.206 31.544 31.823 -0.121 0.000 0.754 232 V HN 0.705 nan 8.190 nan 0.000 0.484 233 E N -0.726 119.440 120.200 -0.057 0.000 2.216 233 E HA -0.148 4.678 4.350 0.794 0.000 0.192 233 E C 2.161 178.737 176.600 -0.040 0.000 0.988 233 E CA 0.404 56.777 56.400 -0.046 0.000 0.834 233 E CB -0.361 29.326 29.700 -0.022 0.000 0.772 233 E HN 0.421 nan 8.360 nan 0.000 0.479 234 R N 0.427 120.903 120.500 -0.040 0.000 2.189 234 R HA 0.076 4.892 4.340 0.794 0.000 0.218 234 R C 2.091 178.353 176.300 -0.063 0.000 1.074 234 R CA 0.810 56.880 56.100 -0.050 0.000 0.991 234 R CB -0.069 30.198 30.300 -0.054 0.000 0.883 234 R HN 0.398 nan 8.270 nan 0.000 0.457 235 I N 0.355 120.894 120.570 -0.053 0.000 2.703 235 I HA -0.173 4.474 4.170 0.794 0.000 0.259 235 I C 2.311 178.424 176.117 -0.006 0.000 1.151 235 I CA 0.298 61.570 61.300 -0.047 0.000 1.470 235 I CB -0.102 37.890 38.000 -0.014 0.000 1.112 235 I HN 0.096 nan 8.210 nan 0.000 0.437 236 L N 1.413 122.619 121.223 -0.028 0.000 2.093 236 L HA -0.175 4.642 4.340 0.794 0.000 0.208 236 L C 2.196 179.072 176.870 0.009 0.000 1.085 236 L CA 2.102 56.931 54.840 -0.018 0.000 0.755 236 L CB -0.610 41.418 42.059 -0.053 0.000 0.904 236 L HN 0.328 nan 8.230 nan 0.000 0.435 237 E N 0.125 120.322 120.200 -0.005 0.000 2.072 237 E HA -0.145 4.681 4.350 0.794 0.000 0.191 237 E C 2.189 178.796 176.600 0.012 0.000 0.985 237 E CA 1.119 57.519 56.400 -0.000 0.000 0.801 237 E CB -0.144 29.546 29.700 -0.017 0.000 0.750 237 E HN 0.602 nan 8.360 nan 0.000 0.452 238 A N 1.257 124.072 122.820 -0.009 0.000 2.019 238 A HA -0.235 4.562 4.320 0.794 0.000 0.219 238 A C 1.997 179.699 177.584 0.198 0.000 1.164 238 A CA 1.539 53.569 52.037 -0.013 0.000 0.644 238 A CB -0.291 18.566 19.000 -0.238 0.000 0.805 238 A HN 0.090 nan 8.150 nan 0.000 0.449 239 E N 0.149 120.471 120.200 0.203 0.000 2.028 239 E HA -0.069 4.757 4.350 0.794 0.000 0.190 239 E C 1.969 178.629 176.600 0.100 0.000 0.984 239 E CA 1.119 57.639 56.400 0.201 0.000 0.800 239 E CB -0.269 29.497 29.700 0.110 0.000 0.758 239 E HN 0.603 nan 8.360 nan 0.000 0.448 240 L N -0.133 121.131 121.223 0.067 0.000 2.005 240 L HA -0.103 4.713 4.340 0.794 0.000 0.207 240 L C 2.552 179.450 176.870 0.046 0.000 1.072 240 L CA 1.121 55.989 54.840 0.047 0.000 0.744 240 L CB -0.989 41.092 42.059 0.037 0.000 0.895 240 L HN 0.169 nan 8.230 nan 0.000 0.433 241 A N 0.041 122.888 122.820 0.045 0.000 1.896 241 A HA -0.253 4.543 4.320 0.794 0.000 0.220 241 A C 2.269 179.878 177.584 0.041 0.000 1.206 241 A CA 2.362 54.421 52.037 0.036 0.000 0.647 241 A CB -1.193 17.821 19.000 0.024 0.000 0.828 241 A HN 0.228 nan 8.150 nan 0.000 0.455 242 V N 0.037 119.988 119.914 0.062 0.000 3.541 242 V HA 0.215 4.812 4.120 0.794 0.000 0.272 242 V C 1.013 177.125 176.094 0.030 0.000 1.215 242 V CA 1.290 63.620 62.300 0.050 0.000 1.176 242 V CB -1.478 30.401 31.823 0.094 0.000 0.854 242 V HN 0.731 nan 8.190 nan 0.000 0.496 243 E N 0.441 120.660 120.200 0.031 0.000 2.283 243 E HA 0.657 5.484 4.350 0.794 0.000 0.271 243 E C -1.352 175.265 176.600 0.028 0.000 1.031 243 E CA -0.932 55.483 56.400 0.024 0.000 0.868 243 E CB -0.056 29.661 29.700 0.028 0.000 1.094 243 E HN 0.511 nan 8.360 nan 0.000 0.401 244 P HA 0.466 nan 4.420 nan 0.000 0.269 244 P C 0.380 177.697 177.300 0.028 0.000 1.211 244 P CA 1.134 64.251 63.100 0.028 0.000 0.781 244 P CB 0.127 31.843 31.700 0.026 0.000 0.877 245 K N 0.384 120.800 120.400 0.027 0.000 2.681 245 K HA 0.571 5.367 4.320 0.794 0.000 0.211 245 K C 1.402 178.016 176.600 0.023 0.000 1.075 245 K CA 1.579 57.881 56.287 0.025 0.000 1.141 245 K CB -1.210 31.305 32.500 0.025 0.000 0.896 245 K HN 1.552 nan 8.250 nan 0.000 0.470 246 T N -1.970 112.599 114.554 0.024 0.000 8.413 246 T HA -0.260 4.566 4.350 0.794 0.000 0.334 246 T C 1.446 176.158 174.700 0.020 0.000 1.928 246 T CA 3.228 65.342 62.100 0.022 0.000 2.815 246 T CB -2.267 66.615 68.868 0.022 0.000 2.611 246 T HN 1.268 nan 8.240 nan 0.000 1.239 247 E N -1.066 119.146 120.200 0.020 0.000 2.472 247 E HA 0.564 5.390 4.350 0.794 0.000 0.196 247 E C 2.144 178.753 176.600 0.017 0.000 1.033 247 E CA 1.360 57.770 56.400 0.017 0.000 0.886 247 E CB -0.855 28.856 29.700 0.017 0.000 0.944 247 E HN 1.381 nan 8.360 nan 0.000 0.492 248 T N -2.337 112.228 114.554 0.018 0.000 3.038 248 T HA 0.323 5.149 4.350 0.794 0.000 0.244 248 T C 2.215 176.925 174.700 0.016 0.000 1.016 248 T CA 1.533 63.643 62.100 0.017 0.000 1.098 248 T CB -0.608 68.272 68.868 0.020 0.000 0.954 248 T HN 0.621 nan 8.240 nan 0.000 0.469 249 Y N 1.361 121.672 120.300 0.018 0.000 2.030 249 Y HA 0.187 5.213 4.550 0.794 0.000 0.274 249 Y C 3.241 179.152 175.900 0.018 0.000 1.153 249 Y CA 2.592 60.703 58.100 0.018 0.000 1.115 249 Y CB -1.323 37.149 38.460 0.021 0.000 0.969 249 Y HN 0.394 nan 8.280 nan 0.000 0.488 250 V N 0.597 120.522 119.914 0.018 0.000 2.250 250 V HA -0.210 4.387 4.120 0.794 0.000 0.250 250 V C 2.241 178.344 176.094 0.014 0.000 1.060 250 V CA 4.682 66.993 62.300 0.018 0.000 1.030 250 V CB -1.943 29.889 31.823 0.016 0.000 0.643 250 V HN 0.852 nan 8.190 nan 0.000 0.445 251 E N -0.515 119.692 120.200 0.012 0.000 2.476 251 E HA 0.067 4.894 4.350 0.794 0.000 0.206 251 E C 1.810 178.413 176.600 0.006 0.000 1.079 251 E CA 2.800 59.205 56.400 0.009 0.000 0.891 251 E CB -0.706 28.999 29.700 0.008 0.000 0.821 251 E HN 1.745 nan 8.360 nan 0.000 0.572 252 A N -2.143 120.682 122.820 0.008 0.000 1.609 252 A HA 0.363 5.159 4.320 0.794 0.000 0.215 252 A C 2.127 179.716 177.584 0.009 0.000 1.796 252 A CA 1.236 53.276 52.037 0.004 0.000 1.303 252 A CB -0.497 18.503 19.000 -0.000 0.000 1.240 252 A HN 0.847 nan 8.150 nan 0.000 0.429 253 N N -0.677 118.033 118.700 0.018 0.000 2.520 253 N HA 0.245 5.461 4.740 0.794 0.000 0.185 253 N C 1.344 176.870 175.510 0.028 0.000 1.068 253 N CA 2.618 55.687 53.050 0.033 0.000 0.911 253 N CB -0.630 37.885 38.487 0.047 0.000 0.961 253 N HN 1.223 nan 8.380 nan 0.000 0.446 254 M N -1.600 118.011 119.600 0.020 0.000 2.268 254 M HA 0.635 5.592 4.480 0.794 0.000 0.355 254 M C 1.403 177.709 176.300 0.010 0.000 0.938 254 M CA 0.726 56.036 55.300 0.017 0.000 1.025 254 M CB -0.664 31.948 32.600 0.019 0.000 1.773 254 M HN 1.639 nan 8.290 nan 0.000 0.613 255 G N -0.858 107.947 108.800 0.008 0.000 2.907 255 G HA2 0.373 4.810 3.960 0.794 0.000 0.242 255 G HA3 0.373 4.810 3.960 0.794 0.000 0.242 255 G C 0.138 175.041 174.900 0.005 0.000 1.448 255 G CA 0.695 45.797 45.100 0.003 0.000 0.911 255 G HN 2.684 nan 8.290 nan 0.000 0.553 256 L N -3.126 118.099 121.223 0.003 0.000 0.853 256 L HA 0.680 5.496 4.340 0.794 0.000 0.501 256 L C 0.831 177.701 176.870 0.002 0.000 0.807 256 L CA 1.233 56.075 54.840 0.003 0.000 1.617 256 L CB -1.450 40.613 42.059 0.006 0.000 1.374 256 L HN 2.732 nan 8.230 nan 0.000 0.302 257 N N 0.586 119.285 118.700 -0.001 0.000 2.434 257 N HA 0.617 5.833 4.740 0.794 0.000 0.273 257 N C -0.592 174.917 175.510 -0.002 0.000 1.210 257 N CA -0.211 52.837 53.050 -0.003 0.000 0.992 257 N CB 0.170 38.654 38.487 -0.005 0.000 1.355 257 N HN 1.430 nan 8.380 nan 0.000 0.495 258 P HA 0.476 nan 4.420 nan 0.000 0.269 258 P C 1.022 178.320 177.300 -0.003 0.000 1.601 258 P CA 1.535 64.635 63.100 -0.001 0.000 0.831 258 P CB -0.690 31.010 31.700 -0.001 0.000 1.688 259 S N -1.500 114.197 115.700 -0.004 0.000 2.769 259 S HA 0.572 5.519 4.470 0.794 0.000 0.258 259 S C 1.122 175.720 174.600 -0.004 0.000 1.080 259 S CA 1.354 59.550 58.200 -0.006 0.000 0.943 259 S CB -0.037 63.157 63.200 -0.009 0.000 0.893 259 S HN 1.162 nan 8.310 nan 0.000 0.490 260 S N 0.480 116.178 115.700 -0.003 0.000 3.098 260 S HA 0.365 5.311 4.470 0.794 0.000 0.805 260 S C -0.923 173.677 174.600 0.001 0.000 0.883 260 S CA 0.262 58.462 58.200 0.000 0.000 1.384 260 S CB -2.155 61.047 63.200 0.002 0.000 1.040 260 S HN 1.503 nan 8.310 nan 0.000 0.525 261 P HA 0.740 nan 4.420 nan 0.000 0.268 261 P C 0.774 178.085 177.300 0.018 0.000 1.205 261 P CA 1.424 64.526 63.100 0.003 0.000 0.771 261 P CB 0.370 32.071 31.700 0.002 0.000 0.858 262 N N 1.363 120.073 118.700 0.018 0.000 2.995 262 N HA 0.166 5.383 4.740 0.794 0.000 0.254 262 N C 0.362 175.901 175.510 0.049 0.000 0.967 262 N CA 0.509 53.583 53.050 0.040 0.000 1.054 262 N CB -0.030 38.472 38.487 0.026 0.000 1.615 262 N HN 0.593 nan 8.380 nan 0.000 0.766 263 D N 0.552 120.947 120.400 -0.008 0.000 2.210 263 D HA 0.360 5.477 4.640 0.794 0.000 0.249 263 D C -1.366 174.860 176.300 -0.124 0.000 1.062 263 D CA -1.523 52.429 54.000 -0.080 0.000 0.891 263 D CB 2.714 43.462 40.800 -0.086 0.000 1.186 263 D HN 0.273 nan 8.370 nan 0.000 0.432 264 P HA -0.097 nan 4.420 nan 0.000 0.211 264 P C 1.640 178.843 177.300 -0.162 0.000 1.183 264 P CA 0.759 63.740 63.100 -0.198 0.000 0.901 264 P CB -0.034 31.503 31.700 -0.272 0.000 0.762 265 V N -0.643 119.170 119.914 -0.169 0.000 2.453 265 V HA -0.201 4.395 4.120 0.794 0.000 0.252 265 V C 2.115 178.162 176.094 -0.078 0.000 1.068 265 V CA 2.996 65.243 62.300 -0.088 0.000 1.070 265 V CB -2.270 29.524 31.823 -0.049 0.000 0.664 265 V HN 0.064 nan 8.190 nan 0.000 0.461 266 T N 0.879 115.377 114.554 -0.092 0.000 2.812 266 T HA -0.100 4.727 4.350 0.794 0.000 0.264 266 T C 1.749 176.407 174.700 -0.069 0.000 1.042 266 T CA 2.059 64.117 62.100 -0.070 0.000 1.140 266 T CB -0.576 68.252 68.868 -0.067 0.000 0.870 266 T HN 0.733 nan 8.240 nan 0.000 0.445 267 N N 0.651 119.304 118.700 -0.079 0.000 2.223 267 N HA 0.017 5.234 4.740 0.794 0.000 0.185 267 N C 1.780 177.239 175.510 -0.085 0.000 1.016 267 N CA 0.802 53.809 53.050 -0.072 0.000 0.863 267 N CB -0.180 38.266 38.487 -0.067 0.000 0.983 267 N HN 0.333 nan 8.380 nan 0.000 0.429 268 I N 0.651 121.154 120.570 -0.111 0.000 2.202 268 I HA -0.276 4.370 4.170 0.794 0.000 0.242 268 I C 2.178 178.237 176.117 -0.097 0.000 1.091 268 I CA 0.804 62.017 61.300 -0.145 0.000 1.368 268 I CB -0.324 37.535 38.000 -0.234 0.000 1.058 268 I HN 0.278 nan 8.210 nan 0.000 0.410 269 C N 0.365 119.624 119.300 -0.068 0.000 2.429 269 C HA -0.159 4.777 4.460 0.794 0.000 0.277 269 C C 2.837 177.796 174.990 -0.052 0.000 1.262 269 C CA 0.727 59.716 59.018 -0.049 0.000 1.733 269 C CB -1.134 26.584 27.740 -0.037 0.000 2.010 269 C HN 0.519 nan 8.230 nan 0.000 0.483 270 Q N 0.742 120.509 119.800 -0.054 0.000 2.096 270 Q HA -0.170 4.647 4.340 0.794 0.000 0.204 270 Q C 2.517 178.491 176.000 -0.042 0.000 0.982 270 Q CA 1.831 57.605 55.803 -0.049 0.000 0.850 270 Q CB -0.332 28.378 28.738 -0.047 0.000 0.901 270 Q HN 0.766 nan 8.270 nan 0.000 0.422 271 A N 0.959 123.750 122.820 -0.048 0.000 1.933 271 A HA -0.111 4.685 4.320 0.794 0.000 0.218 271 A C 2.264 179.829 177.584 -0.032 0.000 1.175 271 A CA 1.561 53.575 52.037 -0.039 0.000 0.628 271 A CB -0.692 18.274 19.000 -0.056 0.000 0.814 271 A HN 0.402 nan 8.150 nan 0.000 0.444 272 A N 0.116 122.909 122.820 -0.045 0.000 1.873 272 A HA -0.162 4.635 4.320 0.794 0.000 0.215 272 A C 1.837 179.391 177.584 -0.049 0.000 1.186 272 A CA 2.073 54.078 52.037 -0.053 0.000 0.616 272 A CB -0.745 18.216 19.000 -0.065 0.000 0.823 272 A HN 0.554 nan 8.150 nan 0.000 0.442 273 D N -0.478 119.896 120.400 -0.042 0.000 2.149 273 D HA -0.210 4.906 4.640 0.794 0.000 0.198 273 D C 1.892 178.207 176.300 0.024 0.000 0.990 273 D CA 1.837 55.821 54.000 -0.025 0.000 0.839 273 D CB -0.117 40.657 40.800 -0.043 0.000 0.948 273 D HN 0.506 nan 8.370 nan 0.000 0.460 274 K N -0.581 119.831 120.400 0.019 0.000 1.973 274 K HA -0.185 4.612 4.320 0.794 0.000 0.212 274 K C 2.235 178.892 176.600 0.095 0.000 1.047 274 K CA 1.324 57.650 56.287 0.064 0.000 0.937 274 K CB -0.010 32.509 32.500 0.031 0.000 0.721 274 K HN 0.070 nan 8.250 nan 0.000 0.440 275 Q N 0.644 120.470 119.800 0.044 0.000 2.135 275 Q HA -0.177 4.639 4.340 0.794 0.000 0.204 275 Q C 2.134 178.151 176.000 0.028 0.000 0.981 275 Q CA 0.993 56.816 55.803 0.032 0.000 0.856 275 Q CB -0.422 28.325 28.738 0.014 0.000 0.902 275 Q HN 0.295 nan 8.270 nan 0.000 0.425 276 L N 0.002 121.236 121.223 0.019 0.000 2.017 276 L HA -0.138 4.678 4.340 0.794 0.000 0.208 276 L C 2.135 179.051 176.870 0.076 0.000 1.073 276 L CA 1.594 56.437 54.840 0.005 0.000 0.745 276 L CB -0.871 41.159 42.059 -0.048 0.000 0.894 276 L HN 0.130 nan 8.230 nan 0.000 0.432 277 F N 0.380 120.315 119.950 -0.025 0.000 2.171 277 F HA -0.216 4.787 4.527 0.793 0.000 0.300 277 F C 2.561 178.371 175.800 0.017 0.000 1.090 277 F CA 1.937 59.934 58.000 -0.004 0.000 1.293 277 F CB -0.826 38.170 39.000 -0.007 0.000 1.013 277 F HN 0.337 nan 8.300 nan 0.000 0.486 278 T N -1.629 112.911 114.554 -0.023 0.000 2.962 278 T HA -0.164 4.662 4.350 0.794 0.000 0.270 278 T C 1.906 176.556 174.700 -0.083 0.000 1.088 278 T CA 1.255 63.292 62.100 -0.104 0.000 1.127 278 T CB -0.716 68.153 68.868 0.001 0.000 0.883 278 T HN 0.310 nan 8.240 nan 0.000 0.493 279 L N 0.981 122.176 121.223 -0.048 0.000 2.095 279 L HA 0.201 5.018 4.340 0.794 0.000 0.204 279 L C 2.608 179.495 176.870 0.028 0.000 1.080 279 L CA 1.048 55.891 54.840 0.004 0.000 0.759 279 L CB -0.379 41.684 42.059 0.007 0.000 0.914 279 L HN 0.132 nan 8.230 nan 0.000 0.439 280 V N -0.574 119.297 119.914 -0.072 0.000 2.427 280 V HA -0.247 4.349 4.120 0.794 0.000 0.248 280 V C 2.424 178.406 176.094 -0.187 0.000 1.051 280 V CA 1.746 63.985 62.300 -0.101 0.000 1.048 280 V CB -0.601 31.179 31.823 -0.071 0.000 0.666 280 V HN 0.463 nan 8.190 nan 0.000 0.456 281 E N -1.018 118.982 120.200 -0.333 0.000 2.051 281 E HA -0.285 4.541 4.350 0.794 0.000 0.192 281 E C 1.937 178.455 176.600 -0.135 0.000 0.991 281 E CA 1.779 57.992 56.400 -0.312 0.000 0.799 281 E CB -0.229 29.237 29.700 -0.391 0.000 0.748 281 E HN 0.776 nan 8.360 nan 0.000 0.449 282 W N 1.460 122.614 121.300 -0.244 0.000 2.355 282 W HA -0.210 4.931 4.660 0.802 0.000 0.309 282 W C 2.311 178.677 176.519 -0.254 0.000 1.206 282 W CA 2.187 59.407 57.345 -0.209 0.000 1.284 282 W CB -0.432 28.913 29.460 -0.192 0.000 1.145 282 W HN 0.018 nan 8.180 nan 0.000 0.502 283 A N 0.771 123.358 122.820 -0.388 0.000 1.908 283 A HA -0.238 4.559 4.320 0.794 0.000 0.218 283 A C 1.947 179.141 177.584 -0.650 0.000 1.181 283 A CA 2.131 53.619 52.037 -0.916 0.000 0.627 283 A CB -0.773 17.625 19.000 -1.004 0.000 0.818 283 A HN 0.439 nan 8.150 nan 0.000 0.445 284 K N -0.573 119.671 120.400 -0.262 0.000 2.147 284 K HA -0.095 4.702 4.320 0.794 0.000 0.205 284 K C 1.802 178.332 176.600 -0.116 0.000 1.049 284 K CA 1.267 57.535 56.287 -0.032 0.000 0.936 284 K CB -0.145 32.343 32.500 -0.019 0.000 0.722 284 K HN 0.405 nan 8.250 nan 0.000 0.446 285 R N 0.542 120.895 120.500 -0.246 0.000 2.313 285 R HA 0.109 4.925 4.340 0.794 0.000 0.199 285 R C 0.130 176.252 176.300 -0.297 0.000 0.958 285 R CA 0.121 56.082 56.100 -0.232 0.000 1.047 285 R CB 0.162 30.334 30.300 -0.214 0.000 0.955 285 R HN 0.052 nan 8.270 nan 0.000 0.481 286 I N 2.890 123.221 120.570 -0.398 0.000 2.352 286 I HA 0.186 4.833 4.170 0.794 0.000 0.290 286 I C -2.136 173.932 176.117 -0.083 0.000 1.036 286 I CA -3.315 57.776 61.300 -0.348 0.000 1.336 286 I CB 0.702 38.337 38.000 -0.608 0.000 1.407 286 I HN -0.310 nan 8.210 nan 0.000 0.497 287 P HA -0.024 nan 4.420 nan 0.000 0.263 287 P C -0.050 177.220 177.300 -0.050 0.000 1.175 287 P CA 0.845 63.837 63.100 -0.181 0.000 0.761 287 P CB 0.168 31.755 31.700 -0.188 0.000 0.794 288 H N -0.681 118.439 119.070 0.084 0.000 4.581 288 H HA -0.279 4.753 4.556 0.794 0.000 0.115 288 H C 1.020 176.448 175.328 0.168 0.000 0.667 288 H CA 1.278 57.370 56.048 0.074 0.000 1.233 288 H CB -2.361 27.389 29.762 -0.019 0.000 0.683 288 H HN 0.417 nan 8.280 nan 0.000 0.567 289 F N 2.060 122.160 119.950 0.251 0.000 2.065 289 F HA -0.228 4.777 4.527 0.796 0.000 0.298 289 F C 2.207 178.065 175.800 0.096 0.000 1.112 289 F CA 2.229 60.361 58.000 0.220 0.000 1.212 289 F CB -0.404 38.587 39.000 -0.014 0.000 0.975 289 F HN 0.132 nan 8.300 nan 0.000 0.476 290 S N -0.315 115.384 115.700 -0.002 0.000 2.547 290 S HA -0.132 4.815 4.470 0.794 0.000 0.235 290 S C 1.559 176.095 174.600 -0.107 0.000 0.980 290 S CA 0.983 59.118 58.200 -0.108 0.000 0.941 290 S CB -0.483 62.724 63.200 0.012 0.000 0.763 290 S HN 0.539 nan 8.310 nan 0.000 0.532 291 E N 0.370 120.533 120.200 -0.061 0.000 2.385 291 E HA 0.141 4.968 4.350 0.794 0.000 0.194 291 E C 0.046 176.608 176.600 -0.063 0.000 1.013 291 E CA 0.036 56.416 56.400 -0.033 0.000 0.866 291 E CB 0.115 29.836 29.700 0.036 0.000 0.832 291 E HN 0.439 nan 8.360 nan 0.000 0.500 292 L N 1.717 122.869 121.223 -0.117 0.000 2.453 292 L HA 0.201 5.018 4.340 0.794 0.000 0.261 292 L C -2.103 174.689 176.870 -0.130 0.000 1.179 292 L CA -2.130 52.639 54.840 -0.117 0.000 0.813 292 L CB -0.123 41.853 42.059 -0.139 0.000 1.110 292 L HN -0.240 nan 8.230 nan 0.000 0.466 293 P HA -0.013 nan 4.420 nan 0.000 0.265 293 P C 0.744 177.992 177.300 -0.086 0.000 1.187 293 P CA 0.095 63.154 63.100 -0.068 0.000 0.766 293 P CB 0.542 32.218 31.700 -0.040 0.000 0.820 294 L N 2.382 123.565 121.223 -0.068 0.000 2.021 294 L HA -0.290 4.526 4.340 0.794 0.000 0.215 294 L C 1.747 178.596 176.870 -0.035 0.000 1.074 294 L CA 2.314 57.118 54.840 -0.059 0.000 0.760 294 L CB -0.742 41.299 42.059 -0.030 0.000 0.889 294 L HN 0.506 nan 8.230 nan 0.000 0.433 295 D N -1.816 118.574 120.400 -0.017 0.000 2.264 295 D HA -0.201 4.915 4.640 0.794 0.000 0.208 295 D C 1.502 177.808 176.300 0.011 0.000 0.966 295 D CA 0.965 54.967 54.000 0.003 0.000 0.864 295 D CB -0.307 40.497 40.800 0.007 0.000 0.933 295 D HN 0.268 nan 8.370 nan 0.000 0.499 296 D N 0.230 120.625 120.400 -0.008 0.000 2.249 296 D HA -0.068 5.048 4.640 0.794 0.000 0.205 296 D C 1.998 178.308 176.300 0.017 0.000 0.962 296 D CA 0.549 54.555 54.000 0.009 0.000 0.860 296 D CB -0.093 40.705 40.800 -0.004 0.000 0.955 296 D HN 0.400 nan 8.370 nan 0.000 0.505 297 Q N 0.292 120.055 119.800 -0.061 0.000 2.119 297 Q HA -0.073 4.743 4.340 0.794 0.000 0.201 297 Q C 2.328 178.430 176.000 0.169 0.000 0.972 297 Q CA 0.792 56.550 55.803 -0.074 0.000 0.847 297 Q CB 0.147 28.706 28.738 -0.298 0.000 0.903 297 Q HN 0.140 nan 8.270 nan 0.000 0.433 298 V N 1.104 121.080 119.914 0.102 0.000 2.358 298 V HA -0.247 4.349 4.120 0.794 0.000 0.246 298 V C 2.143 178.314 176.094 0.128 0.000 1.047 298 V CA 1.452 63.822 62.300 0.116 0.000 1.035 298 V CB -0.418 31.448 31.823 0.072 0.000 0.658 298 V HN 0.334 nan 8.190 nan 0.000 0.452 299 I N -0.374 120.262 120.570 0.109 0.000 2.142 299 I HA -0.277 4.369 4.170 0.794 0.000 0.240 299 I C 2.332 178.537 176.117 0.146 0.000 1.078 299 I CA 1.725 63.092 61.300 0.112 0.000 1.343 299 I CB -0.334 37.719 38.000 0.088 0.000 1.046 299 I HN 0.254 nan 8.210 nan 0.000 0.405 300 L N -0.326 121.002 121.223 0.176 0.000 2.131 300 L HA -0.233 4.584 4.340 0.794 0.000 0.210 300 L C 2.505 179.495 176.870 0.200 0.000 1.092 300 L CA 0.849 55.810 54.840 0.203 0.000 0.759 300 L CB -0.448 41.785 42.059 0.290 0.000 0.903 300 L HN 0.269 nan 8.230 nan 0.000 0.435 301 L N -0.170 121.191 121.223 0.229 0.000 2.044 301 L HA -0.127 4.690 4.340 0.794 0.000 0.205 301 L C 2.705 179.745 176.870 0.284 0.000 1.075 301 L CA 1.689 56.659 54.840 0.217 0.000 0.747 301 L CB -0.592 41.588 42.059 0.202 0.000 0.903 301 L HN 0.110 nan 8.230 nan 0.000 0.435 302 R N -1.087 119.567 120.500 0.255 0.000 2.148 302 R HA -0.055 4.761 4.340 0.794 0.000 0.227 302 R C 2.045 178.562 176.300 0.361 0.000 1.103 302 R CA 1.028 57.332 56.100 0.339 0.000 0.983 302 R CB -0.412 30.007 30.300 0.199 0.000 0.874 302 R HN 0.373 nan 8.270 nan 0.000 0.451 303 A N 0.167 123.113 122.820 0.211 0.000 2.021 303 A HA 0.083 4.879 4.320 0.794 0.000 0.216 303 A C 2.027 179.625 177.584 0.022 0.000 1.163 303 A CA 1.212 53.315 52.037 0.110 0.000 0.676 303 A CB -0.033 19.023 19.000 0.093 0.000 0.818 303 A HN 0.406 nan 8.150 nan 0.000 0.453 304 G N -1.299 107.531 108.800 0.051 0.000 3.062 304 G HA2 0.076 4.512 3.960 0.794 0.000 0.228 304 G HA3 0.076 4.512 3.960 0.794 0.000 0.228 304 G C 1.276 176.111 174.900 -0.108 0.000 1.094 304 G CA 0.498 45.571 45.100 -0.045 0.000 0.782 304 G HN 0.699 nan 8.290 nan 0.000 0.541 305 W N 2.147 123.428 121.300 -0.033 0.000 2.305 305 W HA -0.279 4.856 4.660 0.791 0.000 0.308 305 W C 1.463 177.917 176.519 -0.109 0.000 1.226 305 W CA 1.148 58.446 57.345 -0.080 0.000 1.253 305 W CB -0.960 28.455 29.460 -0.076 0.000 1.146 305 W HN 0.277 nan 8.180 nan 0.000 0.507 306 N N 1.250 119.195 118.700 -1.259 0.000 2.025 306 N HA -0.261 4.955 4.740 0.794 0.000 0.194 306 N C 1.756 177.055 175.510 -0.351 0.000 1.044 306 N CA 2.987 55.380 53.050 -1.096 0.000 0.851 306 N CB -0.814 36.987 38.487 -1.144 0.000 1.036 306 N HN 0.386 nan 8.380 nan 0.000 0.422 307 E N -0.364 119.657 120.200 -0.297 0.000 2.150 307 E HA -0.094 4.732 4.350 0.794 0.000 0.193 307 E C 2.113 178.591 176.600 -0.203 0.000 0.985 307 E CA 0.704 56.989 56.400 -0.191 0.000 0.814 307 E CB -0.107 29.496 29.700 -0.161 0.000 0.752 307 E HN 0.402 nan 8.360 nan 0.000 0.466 308 L N 0.505 121.602 121.223 -0.210 0.000 2.046 308 L HA -0.216 4.601 4.340 0.794 0.000 0.208 308 L C 2.365 179.066 176.870 -0.282 0.000 1.077 308 L CA 1.012 55.691 54.840 -0.268 0.000 0.747 308 L CB -0.368 41.533 42.059 -0.264 0.000 0.896 308 L HN 0.167 nan 8.230 nan 0.000 0.432 309 L N -0.740 120.376 121.223 -0.179 0.000 2.109 309 L HA -0.169 4.648 4.340 0.794 0.000 0.207 309 L C 2.427 179.175 176.870 -0.203 0.000 1.086 309 L CA 1.078 55.861 54.840 -0.095 0.000 0.760 309 L CB -0.347 41.720 42.059 0.014 0.000 0.910 309 L HN 0.185 nan 8.230 nan 0.000 0.437 310 I N 0.018 120.428 120.570 -0.265 0.000 2.315 310 I HA -0.251 4.396 4.170 0.794 0.000 0.248 310 I C 2.768 178.378 176.117 -0.845 0.000 1.117 310 I CA 1.055 61.887 61.300 -0.781 0.000 1.404 310 I CB -0.403 37.428 38.000 -0.282 0.000 1.071 310 I HN 0.199 nan 8.210 nan 0.000 0.419 311 A N -0.062 122.485 122.820 -0.455 0.000 1.930 311 A HA -0.167 4.630 4.320 0.794 0.000 0.217 311 A C 2.483 179.881 177.584 -0.311 0.000 1.175 311 A CA 1.971 53.806 52.037 -0.337 0.000 0.627 311 A CB -0.580 18.264 19.000 -0.260 0.000 0.815 311 A HN 0.352 nan 8.150 nan 0.000 0.443 312 S N -0.248 115.255 115.700 -0.329 0.000 2.348 312 S HA -0.118 4.828 4.470 0.794 0.000 0.221 312 S C 1.628 176.186 174.600 -0.070 0.000 1.033 312 S CA 1.719 59.797 58.200 -0.203 0.000 1.010 312 S CB -0.550 62.533 63.200 -0.195 0.000 0.891 312 S HN 0.865 nan 8.310 nan 0.000 0.442 313 F N 1.509 121.456 119.950 -0.004 0.000 2.558 313 F HA 0.294 5.303 4.527 0.804 0.000 0.298 313 F C 2.003 177.797 175.800 -0.009 0.000 1.119 313 F CA 0.256 58.257 58.000 0.001 0.000 1.451 313 F CB -1.058 37.953 39.000 0.017 0.000 1.091 313 F HN -0.019 nan 8.300 nan 0.000 0.563 314 S N -0.184 115.428 115.700 -0.147 0.000 2.387 314 S HA -0.183 4.763 4.470 0.794 0.000 0.226 314 S C 2.028 176.639 174.600 0.019 0.000 1.026 314 S CA 1.167 59.352 58.200 -0.024 0.000 0.972 314 S CB -0.776 62.311 63.200 -0.188 0.000 0.814 314 S HN 0.652 nan 8.310 nan 0.000 0.477 315 H N 1.884 120.909 119.070 -0.075 0.000 2.363 315 H HA 0.065 5.100 4.556 0.799 0.000 0.301 315 H C 2.393 177.714 175.328 -0.011 0.000 1.074 315 H CA 1.544 57.565 56.048 -0.045 0.000 1.354 315 H CB -0.101 29.623 29.762 -0.064 0.000 1.397 315 H HN 0.323 nan 8.280 nan 0.000 0.516 316 R N 0.398 120.939 120.500 0.069 0.000 2.152 316 R HA -0.045 4.771 4.340 0.794 0.000 0.232 316 R C 1.688 177.968 176.300 -0.033 0.000 1.117 316 R CA 1.450 57.566 56.100 0.028 0.000 0.981 316 R CB -0.139 30.210 30.300 0.082 0.000 0.870 316 R HN 0.062 nan 8.270 nan 0.000 0.451 317 S N 0.524 116.219 115.700 -0.008 0.000 2.603 317 S HA 0.088 5.034 4.470 0.794 0.000 0.229 317 S C 1.470 176.033 174.600 -0.061 0.000 0.972 317 S CA 0.304 58.484 58.200 -0.033 0.000 0.935 317 S CB -0.087 63.126 63.200 0.022 0.000 0.769 317 S HN 0.328 nan 8.310 nan 0.000 0.536 318 I N 1.361 121.864 120.570 -0.112 0.000 2.439 318 I HA -0.158 4.488 4.170 0.794 0.000 0.251 318 I C 2.599 178.671 176.117 -0.075 0.000 1.139 318 I CA 0.835 62.064 61.300 -0.118 0.000 1.438 318 I CB -0.373 37.493 38.000 -0.224 0.000 1.085 318 I HN 0.302 nan 8.210 nan 0.000 0.427 319 A N 0.699 123.476 122.820 -0.072 0.000 1.972 319 A HA -0.066 4.730 4.320 0.794 0.000 0.219 319 A C 1.345 178.924 177.584 -0.009 0.000 1.169 319 A CA 1.324 53.340 52.037 -0.035 0.000 0.635 319 A CB -0.848 18.136 19.000 -0.028 0.000 0.810 319 A HN 0.291 nan 8.150 nan 0.000 0.446 320 V N -4.699 115.205 119.914 -0.018 0.000 2.973 320 V HA 0.802 5.398 4.120 0.794 0.000 0.314 320 V C 1.120 177.246 176.094 0.054 0.000 1.066 320 V CA 0.042 62.359 62.300 0.028 0.000 1.021 320 V CB 1.223 33.030 31.823 -0.027 0.000 1.076 320 V HN 0.351 nan 8.190 nan 0.000 0.462 321 K N 0.016 120.476 120.400 0.101 0.000 2.242 321 K HA 0.148 4.945 4.320 0.794 0.000 0.200 321 K C 1.107 177.774 176.600 0.110 0.000 1.050 321 K CA 1.239 57.578 56.287 0.087 0.000 0.981 321 K CB -0.272 32.271 32.500 0.072 0.000 0.795 321 K HN 0.879 nan 8.250 nan 0.000 0.477 322 D N -1.185 119.323 120.400 0.180 0.000 2.740 322 D HA 0.233 5.350 4.640 0.794 0.000 0.305 322 D C 0.044 176.548 176.300 0.340 0.000 1.583 322 D CA 0.573 54.696 54.000 0.206 0.000 0.790 322 D CB 0.425 41.312 40.800 0.145 0.000 1.187 322 D HN 0.421 nan 8.370 nan 0.000 0.447 323 G N 0.186 109.202 108.800 0.360 0.000 2.815 323 G HA2 0.557 4.993 3.960 0.794 0.000 0.305 323 G HA3 0.557 4.993 3.960 0.794 0.000 0.305 323 G C -1.314 173.677 174.900 0.152 0.000 1.277 323 G CA -0.693 44.685 45.100 0.464 0.000 0.795 323 G HN 0.141 nan 8.290 nan 0.000 0.528 324 I N -0.817 119.803 120.570 0.083 0.000 2.436 324 I HA 0.744 5.390 4.170 0.794 0.000 0.289 324 I C -1.489 174.510 176.117 -0.196 0.000 1.010 324 I CA -1.015 60.221 61.300 -0.106 0.000 1.098 324 I CB 1.917 39.757 38.000 -0.266 0.000 1.266 324 I HN 0.382 nan 8.210 nan 0.000 0.434 325 L N 8.024 129.132 121.223 -0.192 0.000 2.260 325 L HA 0.492 5.308 4.340 0.794 0.000 0.289 325 L C -0.509 176.314 176.870 -0.079 0.000 1.057 325 L CA -0.212 54.514 54.840 -0.190 0.000 0.811 325 L CB 0.804 42.760 42.059 -0.173 0.000 1.184 325 L HN 0.639 nan 8.230 nan 0.000 0.429 326 L N 4.224 125.393 121.223 -0.090 0.000 2.475 326 L HA 0.339 5.156 4.340 0.794 0.000 0.253 326 L C 1.651 178.521 176.870 0.000 0.000 1.198 326 L CA -0.047 54.759 54.840 -0.057 0.000 0.814 326 L CB 0.553 42.558 42.059 -0.089 0.000 1.134 326 L HN 0.791 nan 8.230 nan 0.000 0.478 327 A N 0.385 123.222 122.820 0.028 0.000 1.902 327 A HA -0.151 4.646 4.320 0.794 0.000 0.217 327 A C 1.837 179.430 177.584 0.016 0.000 1.181 327 A CA 1.918 53.974 52.037 0.031 0.000 0.623 327 A CB -0.929 18.094 19.000 0.039 0.000 0.818 327 A HN 0.857 nan 8.150 nan 0.000 0.443 328 T N -2.535 112.022 114.554 0.005 0.000 3.745 328 T HA 0.348 5.174 4.350 0.794 0.000 0.253 328 T C 1.382 176.081 174.700 -0.001 0.000 1.088 328 T CA 1.017 63.118 62.100 0.000 0.000 0.969 328 T CB -1.114 67.748 68.868 -0.011 0.000 1.075 328 T HN 1.719 nan 8.240 nan 0.000 0.608 329 G N 0.817 109.619 108.800 0.003 0.000 2.494 329 G HA2 -0.346 4.090 3.960 0.794 0.000 0.252 329 G HA3 -0.346 4.090 3.960 0.794 0.000 0.252 329 G C 0.158 175.062 174.900 0.007 0.000 1.025 329 G CA 0.474 45.578 45.100 0.007 0.000 0.638 329 G HN 0.903 nan 8.290 nan 0.000 0.544 330 L N 1.543 122.763 121.223 -0.005 0.000 2.578 330 L HA 0.425 5.242 4.340 0.794 0.000 0.279 330 L C 0.600 177.477 176.870 0.012 0.000 1.227 330 L CA 0.481 55.317 54.840 -0.007 0.000 0.900 330 L CB 0.233 42.272 42.059 -0.033 0.000 1.144 330 L HN 0.419 nan 8.230 nan 0.000 0.496 331 H N 4.346 123.345 119.070 -0.119 0.000 2.504 331 H HA 0.486 5.304 4.556 0.437 0.000 0.322 331 H C -1.060 174.097 175.328 -0.285 0.000 1.055 331 H CA -1.041 54.905 56.048 -0.170 0.000 1.231 331 H CB 1.553 31.215 29.762 -0.166 0.000 1.417 331 H HN 0.557 nan 8.280 nan 0.000 0.472 332 V N 7.954 127.973 119.914 0.176 0.000 2.311 332 V HA 0.211 4.807 4.120 0.794 0.000 0.275 332 V C -0.207 176.029 176.094 0.236 0.000 1.022 332 V CA -0.525 61.813 62.300 0.063 0.000 0.830 332 V CB 0.237 32.088 31.823 0.047 0.000 1.012 332 V HN 0.887 nan 8.190 nan 0.000 0.452 333 H N 4.915 124.089 119.070 0.174 0.000 2.355 333 H HA 0.368 5.246 4.556 0.536 0.000 0.367 333 H C 1.523 176.833 175.328 -0.030 0.000 1.912 333 H CA 0.752 56.873 56.048 0.121 0.000 1.424 333 H CB 0.485 30.211 29.762 -0.059 0.000 1.612 333 H HN 0.718 nan 8.280 nan 0.000 0.557 334 R N 0.669 121.201 120.500 0.053 0.000 2.051 334 R HA -0.087 4.729 4.340 0.794 0.000 0.218 334 R C 1.763 177.858 176.300 -0.342 0.000 1.188 334 R CA 1.133 57.033 56.100 -0.334 0.000 0.992 334 R CB -1.728 28.562 30.300 -0.016 0.000 0.883 334 R HN 0.847 nan 8.270 nan 0.000 0.444 335 N N 0.541 119.153 118.700 -0.146 0.000 2.149 335 N HA -0.131 5.085 4.740 0.794 0.000 0.188 335 N C 1.833 177.270 175.510 -0.122 0.000 1.019 335 N CA 2.056 55.034 53.050 -0.120 0.000 0.857 335 N CB -0.670 37.774 38.487 -0.073 0.000 0.997 335 N HN 0.395 nan 8.380 nan 0.000 0.426 336 S N 0.104 115.750 115.700 -0.089 0.000 2.406 336 S HA 0.182 5.128 4.470 0.794 0.000 0.228 336 S C 1.974 176.501 174.600 -0.122 0.000 1.020 336 S CA 0.829 58.990 58.200 -0.065 0.000 0.965 336 S CB -0.350 62.858 63.200 0.012 0.000 0.798 336 S HN 0.606 nan 8.310 nan 0.000 0.488 337 A N 0.596 123.274 122.820 -0.236 0.000 1.854 337 A HA 0.006 4.803 4.320 0.794 0.000 0.214 337 A C 2.078 179.495 177.584 -0.279 0.000 1.192 337 A CA 1.975 53.825 52.037 -0.311 0.000 0.611 337 A CB -1.914 16.679 19.000 -0.678 0.000 0.832 337 A HN 0.844 nan 8.150 nan 0.000 0.442 338 H N -0.082 118.764 119.070 -0.373 0.000 2.501 338 H HA -0.021 5.012 4.556 0.794 0.000 0.296 338 H C 1.789 177.056 175.328 -0.102 0.000 1.115 338 H CA 2.308 58.233 56.048 -0.205 0.000 1.242 338 H CB -1.738 27.914 29.762 -0.183 0.000 1.363 338 H HN 1.390 nan 8.280 nan 0.000 0.537 339 S N -1.028 114.613 115.700 -0.099 0.000 3.228 339 S HA -0.038 4.909 4.470 0.794 0.000 0.352 339 S C 1.421 176.001 174.600 -0.033 0.000 0.856 339 S CA 1.126 59.294 58.200 -0.054 0.000 1.263 339 S CB -2.783 60.394 63.200 -0.038 0.000 0.842 339 S HN 2.456 nan 8.310 nan 0.000 0.446 340 A N -1.810 120.986 122.820 -0.040 0.000 2.704 340 A HA 0.025 4.822 4.320 0.794 0.000 0.299 340 A C 1.571 179.144 177.584 -0.018 0.000 1.507 340 A CA 1.417 53.438 52.037 -0.027 0.000 0.776 340 A CB -1.890 17.100 19.000 -0.018 0.000 1.027 340 A HN 2.285 nan 8.150 nan 0.000 0.475 341 G N -2.918 105.869 108.800 -0.022 0.000 2.327 341 G HA2 0.432 4.869 3.960 0.794 0.000 0.193 341 G HA3 0.432 4.869 3.960 0.794 0.000 0.193 341 G C 0.734 175.612 174.900 -0.037 0.000 1.535 341 G CA 1.008 46.101 45.100 -0.013 0.000 0.598 341 G HN 1.865 nan 8.290 nan 0.000 1.134 342 V N -1.336 118.578 119.914 0.000 0.000 3.172 342 V HA 0.560 5.156 4.120 0.794 0.000 0.343 342 V C 1.654 177.803 176.094 0.092 0.000 1.429 342 V CA 0.855 63.170 62.300 0.025 0.000 1.149 342 V CB 0.148 32.123 31.823 0.254 0.000 1.106 342 V HN 0.292 nan 8.190 nan 0.000 0.526 343 G N 0.972 109.783 108.800 0.017 0.000 2.479 343 G HA2 -0.088 4.348 3.960 0.794 0.000 0.220 343 G HA3 -0.088 4.348 3.960 0.794 0.000 0.220 343 G C 1.470 176.415 174.900 0.075 0.000 1.115 343 G CA 1.376 46.495 45.100 0.032 0.000 0.757 343 G HN 0.935 nan 8.290 nan 0.000 0.560 344 A N 1.720 124.537 122.820 -0.004 0.000 1.835 344 A HA -0.064 4.732 4.320 0.794 0.000 0.215 344 A C 2.416 179.984 177.584 -0.026 0.000 1.199 344 A CA 1.708 53.732 52.037 -0.022 0.000 0.615 344 A CB -0.560 18.401 19.000 -0.065 0.000 0.838 344 A HN 0.774 nan 8.150 nan 0.000 0.444 345 I N -4.345 116.168 120.570 -0.096 0.000 2.614 345 I HA -0.069 4.577 4.170 0.794 0.000 0.258 345 I C 2.233 178.198 176.117 -0.255 0.000 1.189 345 I CA 1.464 62.643 61.300 -0.201 0.000 1.462 345 I CB -0.356 37.451 38.000 -0.322 0.000 1.092 345 I HN 0.202 nan 8.210 nan 0.000 0.442 346 F N 2.901 122.711 119.950 -0.233 0.000 2.113 346 F HA -0.182 4.715 4.527 0.617 0.000 0.297 346 F C 2.140 177.929 175.800 -0.018 0.000 1.103 346 F CA 1.877 59.841 58.000 -0.060 0.000 1.248 346 F CB -0.239 38.840 39.000 0.132 0.000 0.999 346 F HN 0.089 nan 8.300 nan 0.000 0.475 347 D N -0.313 120.228 120.400 0.234 0.000 2.219 347 D HA -0.114 5.003 4.640 0.794 0.000 0.205 347 D C 2.351 178.670 176.300 0.032 0.000 0.970 347 D CA 0.662 54.748 54.000 0.144 0.000 0.851 347 D CB -0.233 40.629 40.800 0.104 0.000 0.943 347 D HN 0.317 nan 8.370 nan 0.000 0.488 348 R N 0.483 120.968 120.500 -0.024 0.000 2.092 348 R HA -0.042 4.774 4.340 0.794 0.000 0.231 348 R C 2.351 178.603 176.300 -0.079 0.000 1.119 348 R CA 0.432 56.497 56.100 -0.058 0.000 0.970 348 R CB -0.487 29.761 30.300 -0.086 0.000 0.864 348 R HN 0.122 nan 8.270 nan 0.000 0.440 349 V N 1.517 121.356 119.914 -0.125 0.000 2.343 349 V HA -0.218 4.379 4.120 0.794 0.000 0.247 349 V C 2.359 178.411 176.094 -0.071 0.000 1.051 349 V CA 1.340 63.570 62.300 -0.116 0.000 1.036 349 V CB -0.350 31.384 31.823 -0.149 0.000 0.654 349 V HN 0.181 nan 8.190 nan 0.000 0.451 350 L N 0.614 121.804 121.223 -0.054 0.000 2.072 350 L HA -0.097 4.720 4.340 0.794 0.000 0.205 350 L C 2.817 179.686 176.870 -0.002 0.000 1.079 350 L CA 2.753 57.589 54.840 -0.006 0.000 0.752 350 L CB -2.031 40.061 42.059 0.054 0.000 0.906 350 L HN 0.647 nan 8.230 nan 0.000 0.436 351 T N -3.549 111.003 114.554 -0.003 0.000 2.894 351 T HA -0.079 4.748 4.350 0.794 0.000 0.258 351 T C 1.660 176.348 174.700 -0.020 0.000 1.043 351 T CA 0.817 62.913 62.100 -0.006 0.000 1.141 351 T CB -0.132 68.735 68.868 -0.001 0.000 0.873 351 T HN 0.312 nan 8.240 nan 0.000 0.449 352 E N 0.448 120.628 120.200 -0.033 0.000 2.230 352 E HA 0.239 5.065 4.350 0.794 0.000 0.192 352 E C 1.936 178.507 176.600 -0.047 0.000 0.987 352 E CA 0.471 56.846 56.400 -0.042 0.000 0.841 352 E CB 0.114 29.783 29.700 -0.051 0.000 0.783 352 E HN 0.469 nan 8.360 nan 0.000 0.481 353 L N -0.674 120.519 121.223 -0.051 0.000 2.670 353 L HA 0.037 4.854 4.340 0.794 0.000 0.177 353 L C 2.230 179.077 176.870 -0.038 0.000 1.181 353 L CA 0.118 54.925 54.840 -0.055 0.000 0.856 353 L CB -0.292 41.718 42.059 -0.082 0.000 1.205 353 L HN -0.064 nan 8.230 nan 0.000 0.506 354 V N -0.486 119.409 119.914 -0.032 0.000 2.255 354 V HA -0.310 4.286 4.120 0.794 0.000 0.247 354 V C 2.673 178.754 176.094 -0.021 0.000 1.051 354 V CA 2.287 64.574 62.300 -0.023 0.000 1.018 354 V CB -0.597 31.220 31.823 -0.010 0.000 0.641 354 V HN 0.414 nan 8.190 nan 0.000 0.445 355 S N -0.857 114.835 115.700 -0.014 0.000 2.370 355 S HA -0.208 4.738 4.470 0.794 0.000 0.226 355 S C 2.114 176.704 174.600 -0.015 0.000 1.033 355 S CA 1.440 59.634 58.200 -0.010 0.000 1.011 355 S CB -0.205 62.992 63.200 -0.004 0.000 0.852 355 S HN 0.479 nan 8.310 nan 0.000 0.457 356 K N 0.864 121.252 120.400 -0.020 0.000 2.097 356 K HA 0.061 4.857 4.320 0.794 0.000 0.205 356 K C 2.090 178.679 176.600 -0.019 0.000 1.050 356 K CA 1.091 57.364 56.287 -0.022 0.000 0.938 356 K CB -0.582 31.901 32.500 -0.028 0.000 0.718 356 K HN 0.491 nan 8.250 nan 0.000 0.442 357 M N 0.087 119.679 119.600 -0.014 0.000 2.159 357 M HA -0.124 4.833 4.480 0.794 0.000 0.263 357 M C 2.403 178.696 176.300 -0.012 0.000 1.063 357 M CA 1.436 56.739 55.300 0.005 0.000 1.110 357 M CB -0.270 32.346 32.600 0.026 0.000 1.374 357 M HN 0.075 nan 8.290 nan 0.000 0.411 358 R N 0.693 121.176 120.500 -0.029 0.000 2.062 358 R HA -0.144 4.672 4.340 0.794 0.000 0.229 358 R C 1.461 177.751 176.300 -0.017 0.000 1.128 358 R CA 1.832 57.914 56.100 -0.031 0.000 0.960 358 R CB -0.107 30.175 30.300 -0.030 0.000 0.855 358 R HN 0.267 nan 8.270 nan 0.000 0.432 359 D N 0.846 121.237 120.400 -0.015 0.000 2.144 359 D HA -0.207 4.909 4.640 0.794 0.000 0.199 359 D C 1.871 178.159 176.300 -0.019 0.000 0.984 359 D CA 1.813 55.804 54.000 -0.014 0.000 0.834 359 D CB -0.187 40.605 40.800 -0.014 0.000 0.955 359 D HN 0.504 nan 8.370 nan 0.000 0.465 360 M N -0.906 118.678 119.600 -0.027 0.000 2.509 360 M HA 0.113 5.069 4.480 0.794 0.000 0.250 360 M C -0.294 175.975 176.300 -0.051 0.000 1.132 360 M CA 0.527 55.798 55.300 -0.049 0.000 1.080 360 M CB 0.155 32.718 32.600 -0.061 0.000 1.408 360 M HN -0.247 nan 8.290 nan 0.000 0.484 361 Q N 2.806 122.598 119.800 -0.013 0.000 2.463 361 Q HA -0.107 4.709 4.340 0.794 0.000 0.299 361 Q C -0.545 175.488 176.000 0.054 0.000 1.353 361 Q CA 0.748 56.564 55.803 0.021 0.000 0.828 361 Q CB -1.857 26.904 28.738 0.038 0.000 1.157 361 Q HN 0.796 nan 8.270 nan 0.000 0.436 362 M N -0.144 119.497 119.600 0.069 0.000 2.239 362 M HA 0.271 5.228 4.480 0.794 0.000 0.348 362 M C 0.398 176.852 176.300 0.257 0.000 1.239 362 M CA 0.152 55.524 55.300 0.121 0.000 1.114 362 M CB 0.137 32.802 32.600 0.108 0.000 1.641 362 M HN 0.142 nan 8.290 nan 0.000 0.453 363 D N 2.683 123.240 120.400 0.261 0.000 2.451 363 D HA 0.256 5.372 4.640 0.794 0.000 0.259 363 D C 0.338 176.705 176.300 0.112 0.000 1.201 363 D CA -0.671 53.490 54.000 0.268 0.000 1.028 363 D CB 0.855 41.839 40.800 0.306 0.000 1.095 363 D HN 0.606 nan 8.370 nan 0.000 0.539 364 K N -1.077 119.363 120.400 0.067 0.000 2.211 364 K HA -0.077 4.720 4.320 0.794 0.000 0.203 364 K C 1.815 178.367 176.600 -0.079 0.000 1.050 364 K CA 1.086 57.321 56.287 -0.086 0.000 0.945 364 K CB -0.236 32.266 32.500 0.003 0.000 0.732 364 K HN 0.408 nan 8.250 nan 0.000 0.451 365 T N 1.463 115.993 114.554 -0.040 0.000 2.777 365 T HA -0.113 4.714 4.350 0.794 0.000 0.266 365 T C 1.551 176.174 174.700 -0.128 0.000 1.040 365 T CA 1.299 63.304 62.100 -0.158 0.000 1.141 365 T CB -0.048 68.575 68.868 -0.409 0.000 0.868 365 T HN 0.324 nan 8.240 nan 0.000 0.444 366 E N 0.667 120.868 120.200 0.001 0.000 2.072 366 E HA -0.067 4.759 4.350 0.794 0.000 0.191 366 E C 2.166 178.769 176.600 0.005 0.000 0.985 366 E CA 0.733 57.181 56.400 0.080 0.000 0.801 366 E CB -0.252 29.561 29.700 0.188 0.000 0.750 366 E HN 0.233 nan 8.360 nan 0.000 0.452 367 L N 1.042 122.209 121.223 -0.094 0.000 2.042 367 L HA -0.078 4.739 4.340 0.794 0.000 0.210 367 L C 2.159 178.964 176.870 -0.108 0.000 1.076 367 L CA 2.300 57.026 54.840 -0.190 0.000 0.749 367 L CB -0.875 40.874 42.059 -0.517 0.000 0.893 367 L HN 0.096 nan 8.230 nan 0.000 0.432 368 G N -1.204 107.558 108.800 -0.063 0.000 2.421 368 G HA2 -0.275 4.161 3.960 0.794 0.000 0.216 368 G HA3 -0.275 4.161 3.960 0.794 0.000 0.216 368 G C 1.572 176.546 174.900 0.124 0.000 1.171 368 G CA 0.996 46.133 45.100 0.062 0.000 0.775 368 G HN 0.545 nan 8.290 nan 0.000 0.543 369 C N -0.219 119.125 119.300 0.073 0.000 2.425 369 C HA 0.068 5.004 4.460 0.794 0.000 0.277 369 C C 2.747 177.824 174.990 0.145 0.000 1.280 369 C CA 0.259 59.349 59.018 0.119 0.000 1.744 369 C CB -0.863 26.947 27.740 0.118 0.000 1.989 369 C HN 0.352 nan 8.230 nan 0.000 0.491 370 L N 0.962 122.242 121.223 0.094 0.000 2.046 370 L HA -0.075 4.742 4.340 0.794 0.000 0.208 370 L C 2.672 179.577 176.870 0.058 0.000 1.077 370 L CA 1.731 56.610 54.840 0.065 0.000 0.747 370 L CB -0.897 41.164 42.059 0.004 0.000 0.896 370 L HN 0.308 nan 8.230 nan 0.000 0.432 371 R N -1.170 119.357 120.500 0.045 0.000 2.115 371 R HA -0.048 4.769 4.340 0.794 0.000 0.230 371 R C 2.132 178.586 176.300 0.256 0.000 1.111 371 R CA 1.134 57.252 56.100 0.030 0.000 0.976 371 R CB -0.467 29.707 30.300 -0.210 0.000 0.870 371 R HN 0.369 nan 8.270 nan 0.000 0.445 372 A N 1.442 124.446 122.820 0.306 0.000 1.930 372 A HA -0.112 4.685 4.320 0.794 0.000 0.217 372 A C 2.154 179.842 177.584 0.173 0.000 1.175 372 A CA 1.040 53.180 52.037 0.173 0.000 0.627 372 A CB -0.396 18.700 19.000 0.159 0.000 0.815 372 A HN 0.145 nan 8.150 nan 0.000 0.443 373 I N -0.513 120.191 120.570 0.225 0.000 2.179 373 I HA -0.217 4.430 4.170 0.794 0.000 0.242 373 I C 2.356 178.584 176.117 0.186 0.000 1.088 373 I CA 1.161 62.615 61.300 0.257 0.000 1.357 373 I CB -0.390 37.750 38.000 0.233 0.000 1.051 373 I HN 0.147 nan 8.210 nan 0.000 0.409 374 V N 0.895 120.875 119.914 0.109 0.000 2.332 374 V HA -0.292 4.304 4.120 0.794 0.000 0.248 374 V C 2.434 178.559 176.094 0.053 0.000 1.055 374 V CA 1.887 64.221 62.300 0.057 0.000 1.038 374 V CB -0.584 31.237 31.823 -0.004 0.000 0.651 374 V HN 0.383 nan 8.190 nan 0.000 0.450 375 L N -0.579 120.657 121.223 0.021 0.000 2.012 375 L HA -0.070 4.746 4.340 0.794 0.000 0.210 375 L C 1.257 178.089 176.870 -0.062 0.000 1.073 375 L CA 1.866 56.655 54.840 -0.086 0.000 0.748 375 L CB -0.542 41.335 42.059 -0.302 0.000 0.891 375 L HN 0.257 nan 8.230 nan 0.000 0.431 376 F N 1.207 121.239 119.950 0.137 0.000 2.659 376 F HA 0.234 5.238 4.527 0.796 0.000 0.360 376 F C 0.597 176.459 175.800 0.104 0.000 1.218 376 F CA -0.757 57.320 58.000 0.127 0.000 1.317 376 F CB -1.453 37.610 39.000 0.104 0.000 1.697 376 F HN 0.129 nan 8.300 nan 0.000 0.637 377 N N 3.935 122.777 118.700 0.238 0.000 2.469 377 N HA 0.149 5.366 4.740 0.794 0.000 0.239 377 N C -1.589 174.008 175.510 0.145 0.000 1.053 377 N CA -2.341 50.805 53.050 0.160 0.000 0.937 377 N CB 1.075 39.626 38.487 0.108 0.000 1.163 377 N HN 0.049 nan 8.380 nan 0.000 0.509 378 P HA -0.008 nan 4.420 nan 0.000 0.234 378 P C -0.212 177.132 177.300 0.073 0.000 1.167 378 P CA 0.710 63.867 63.100 0.097 0.000 0.763 378 P CB 0.592 32.342 31.700 0.083 0.000 0.835 379 D N -0.487 119.954 120.400 0.070 0.000 2.350 379 D HA 0.026 5.142 4.640 0.794 0.000 0.213 379 D C 0.349 176.680 176.300 0.053 0.000 1.031 379 D CA 0.341 54.372 54.000 0.052 0.000 0.861 379 D CB -0.125 40.701 40.800 0.043 0.000 0.926 379 D HN 0.078 nan 8.370 nan 0.000 0.520 380 S N 1.525 117.265 115.700 0.066 0.000 2.596 380 S HA -0.070 4.876 4.470 0.794 0.000 0.298 380 S C 0.533 175.169 174.600 0.059 0.000 1.255 380 S CA 0.047 58.288 58.200 0.068 0.000 1.083 380 S CB 0.711 63.964 63.200 0.089 0.000 0.837 380 S HN 0.163 nan 8.310 nan 0.000 0.499 381 K N 2.172 122.603 120.400 0.052 0.000 2.484 381 K HA 0.246 5.043 4.320 0.794 0.000 0.280 381 K C 1.295 177.922 176.600 0.046 0.000 1.013 381 K CA 0.893 57.206 56.287 0.044 0.000 1.029 381 K CB -0.213 32.312 32.500 0.040 0.000 0.902 381 K HN 0.844 nan 8.250 nan 0.000 0.481 382 G N 3.207 112.030 108.800 0.038 0.000 2.175 382 G HA2 -0.259 4.178 3.960 0.794 0.000 0.244 382 G HA3 -0.259 4.178 3.960 0.794 0.000 0.244 382 G C 0.114 175.035 174.900 0.036 0.000 0.982 382 G CA -0.004 45.117 45.100 0.036 0.000 0.641 382 G HN 0.557 nan 8.290 nan 0.000 0.527 383 L N 1.782 123.029 121.223 0.041 0.000 2.525 383 L HA 0.216 5.033 4.340 0.794 0.000 0.278 383 L C 2.221 179.108 176.870 0.027 0.000 1.218 383 L CA 0.589 55.453 54.840 0.040 0.000 0.878 383 L CB 0.971 43.059 42.059 0.050 0.000 1.127 383 L HN 0.455 nan 8.230 nan 0.000 0.492 384 S N 1.627 117.339 115.700 0.020 0.000 2.414 384 S HA -0.072 4.874 4.470 0.794 0.000 0.227 384 S C 0.843 175.448 174.600 0.008 0.000 1.022 384 S CA 0.554 58.761 58.200 0.011 0.000 0.958 384 S CB 0.001 63.204 63.200 0.005 0.000 0.797 384 S HN 0.752 nan 8.310 nan 0.000 0.493 385 N N 1.280 119.986 118.700 0.009 0.000 2.707 385 N HA 0.411 5.627 4.740 0.794 0.000 0.249 385 N C -2.755 172.761 175.510 0.009 0.000 1.299 385 N CA -1.936 51.116 53.050 0.003 0.000 0.769 385 N CB 1.484 39.965 38.487 -0.009 0.000 1.236 385 N HN -0.031 nan 8.380 nan 0.000 0.524 386 P HA -0.039 nan 4.420 nan 0.000 0.218 386 P C 1.081 178.389 177.300 0.013 0.000 1.148 386 P CA 0.945 64.061 63.100 0.026 0.000 0.822 386 P CB 0.342 32.059 31.700 0.029 0.000 0.784 387 A N -0.033 122.787 122.820 -0.001 0.000 1.972 387 A HA -0.229 4.568 4.320 0.794 0.000 0.219 387 A C 2.330 179.890 177.584 -0.040 0.000 1.169 387 A CA 1.907 53.935 52.037 -0.016 0.000 0.635 387 A CB -1.131 17.859 19.000 -0.017 0.000 0.810 387 A HN 0.120 nan 8.150 nan 0.000 0.446 388 E N -0.297 119.876 120.200 -0.045 0.000 2.158 388 E HA -0.037 4.790 4.350 0.794 0.000 0.191 388 E C 1.778 178.311 176.600 -0.111 0.000 0.982 388 E CA 1.118 57.469 56.400 -0.082 0.000 0.823 388 E CB -0.289 29.370 29.700 -0.069 0.000 0.766 388 E HN 0.248 nan 8.360 nan 0.000 0.468 389 V N 0.566 120.451 119.914 -0.047 0.000 2.379 389 V HA -0.177 4.419 4.120 0.794 0.000 0.245 389 V C 2.325 178.386 176.094 -0.056 0.000 1.044 389 V CA 1.953 64.244 62.300 -0.015 0.000 1.036 389 V CB -0.460 31.431 31.823 0.112 0.000 0.664 389 V HN 0.295 nan 8.190 nan 0.000 0.453 390 E N 0.866 121.051 120.200 -0.024 0.000 2.077 390 E HA -0.198 4.628 4.350 0.794 0.000 0.193 390 E C 2.128 178.672 176.600 -0.094 0.000 0.989 390 E CA 1.668 58.060 56.400 -0.013 0.000 0.800 390 E CB -0.413 29.293 29.700 0.010 0.000 0.746 390 E HN 0.515 nan 8.360 nan 0.000 0.452 391 A N 0.148 122.886 122.820 -0.136 0.000 1.902 391 A HA -0.145 4.651 4.320 0.794 0.000 0.217 391 A C 2.067 179.473 177.584 -0.296 0.000 1.181 391 A CA 1.437 53.360 52.037 -0.190 0.000 0.623 391 A CB -0.648 18.247 19.000 -0.176 0.000 0.818 391 A HN 0.327 nan 8.150 nan 0.000 0.443 392 L N -0.302 120.679 121.223 -0.404 0.000 2.093 392 L HA -0.087 4.729 4.340 0.794 0.000 0.208 392 L C 2.544 179.089 176.870 -0.541 0.000 1.085 392 L CA 2.111 56.560 54.840 -0.652 0.000 0.755 392 L CB -0.858 40.478 42.059 -1.206 0.000 0.904 392 L HN 0.565 nan 8.230 nan 0.000 0.435 393 R N -0.024 120.278 120.500 -0.330 0.000 2.081 393 R HA -0.168 4.648 4.340 0.794 0.000 0.235 393 R C 2.067 178.177 176.300 -0.317 0.000 1.131 393 R CA 1.590 57.650 56.100 -0.067 0.000 0.960 393 R CB -0.147 30.223 30.300 0.117 0.000 0.856 393 R HN 0.423 nan 8.270 nan 0.000 0.436 394 E N 0.439 120.342 120.200 -0.495 0.000 2.077 394 E HA -0.178 4.648 4.350 0.794 0.000 0.193 394 E C 1.992 178.166 176.600 -0.709 0.000 0.989 394 E CA 1.411 57.230 56.400 -0.968 0.000 0.800 394 E CB 0.055 29.477 29.700 -0.464 0.000 0.746 394 E HN 0.391 nan 8.360 nan 0.000 0.452 395 K N 0.486 120.651 120.400 -0.392 0.000 2.097 395 K HA -0.121 4.676 4.320 0.794 0.000 0.206 395 K C 2.195 178.694 176.600 -0.168 0.000 1.049 395 K CA 1.057 57.196 56.287 -0.247 0.000 0.933 395 K CB -0.065 32.306 32.500 -0.215 0.000 0.717 395 K HN 0.010 nan 8.250 nan 0.000 0.442 396 V N 1.227 121.057 119.914 -0.141 0.000 2.270 396 V HA -0.257 4.340 4.120 0.794 0.000 0.245 396 V C 2.252 178.411 176.094 0.109 0.000 1.043 396 V CA 1.812 64.128 62.300 0.027 0.000 1.014 396 V CB -0.692 31.224 31.823 0.156 0.000 0.645 396 V HN 0.335 nan 8.190 nan 0.000 0.447 397 Y N 1.027 121.426 120.300 0.165 0.000 2.509 397 Y HA 0.297 5.324 4.550 0.794 0.000 0.293 397 Y C 2.200 178.179 175.900 0.132 0.000 1.133 397 Y CA 0.473 58.736 58.100 0.272 0.000 1.283 397 Y CB -1.285 37.407 38.460 0.386 0.000 1.001 397 Y HN 0.076 nan 8.280 nan 0.000 0.555 398 A N 0.416 123.303 122.820 0.111 0.000 1.897 398 A HA -0.099 4.698 4.320 0.794 0.000 0.215 398 A C 2.371 179.942 177.584 -0.021 0.000 1.181 398 A CA 1.627 53.681 52.037 0.029 0.000 0.620 398 A CB -1.030 17.934 19.000 -0.060 0.000 0.821 398 A HN 0.452 nan 8.150 nan 0.000 0.443 399 S N -0.495 115.212 115.700 0.011 0.000 2.406 399 S HA -0.080 4.866 4.470 0.794 0.000 0.228 399 S C 1.812 176.466 174.600 0.091 0.000 1.020 399 S CA 1.203 59.423 58.200 0.033 0.000 0.965 399 S CB -0.309 62.909 63.200 0.030 0.000 0.798 399 S HN 0.483 nan 8.310 nan 0.000 0.488 400 L N 2.180 123.485 121.223 0.137 0.000 2.093 400 L HA 0.004 4.821 4.340 0.794 0.000 0.208 400 L C 2.205 179.162 176.870 0.145 0.000 1.085 400 L CA 1.841 56.825 54.840 0.239 0.000 0.755 400 L CB -0.640 41.650 42.059 0.385 0.000 0.904 400 L HN 0.309 nan 8.230 nan 0.000 0.435 401 E N -0.536 119.499 120.200 -0.275 0.000 2.047 401 E HA -0.215 4.612 4.350 0.794 0.000 0.191 401 E C 2.096 178.571 176.600 -0.208 0.000 0.987 401 E CA 1.105 57.079 56.400 -0.710 0.000 0.799 401 E CB -0.176 28.741 29.700 -1.304 0.000 0.752 401 E HN 0.593 nan 8.360 nan 0.000 0.449 402 A N 0.518 123.280 122.820 -0.096 0.000 1.877 402 A HA -0.224 4.573 4.320 0.794 0.000 0.216 402 A C 2.090 179.723 177.584 0.082 0.000 1.186 402 A CA 1.621 53.653 52.037 -0.008 0.000 0.620 402 A CB -1.073 17.926 19.000 -0.001 0.000 0.822 402 A HN 0.608 nan 8.150 nan 0.000 0.443 403 Y N 0.352 120.668 120.300 0.026 0.000 2.128 403 Y HA -0.317 4.709 4.550 0.793 0.000 0.284 403 Y C 2.577 178.570 175.900 0.155 0.000 1.154 403 Y CA 1.661 59.813 58.100 0.087 0.000 1.149 403 Y CB -0.895 37.622 38.460 0.094 0.000 0.976 403 Y HN 0.383 nan 8.280 nan 0.000 0.505 404 C N 0.915 120.280 119.300 0.108 0.000 2.429 404 C HA -0.159 4.777 4.460 0.794 0.000 0.277 404 C C 2.560 177.600 174.990 0.083 0.000 1.262 404 C CA 1.500 60.596 59.018 0.131 0.000 1.733 404 C CB -1.009 26.883 27.740 0.253 0.000 2.010 404 C HN 0.519 nan 8.230 nan 0.000 0.483 405 K N -0.586 119.844 120.400 0.049 0.000 2.365 405 K HA -0.135 4.661 4.320 0.794 0.000 0.199 405 K C 1.722 178.332 176.600 0.017 0.000 1.045 405 K CA 1.157 57.466 56.287 0.037 0.000 0.962 405 K CB -0.188 32.324 32.500 0.021 0.000 0.759 405 K HN 0.679 nan 8.250 nan 0.000 0.469 406 H N 0.674 119.683 119.070 -0.103 0.000 2.418 406 H HA 0.049 5.081 4.556 0.794 0.000 0.300 406 H C 2.007 177.206 175.328 -0.215 0.000 1.041 406 H CA 1.246 57.218 56.048 -0.127 0.000 1.364 406 H CB 0.414 30.113 29.762 -0.105 0.000 1.439 406 H HN -0.119 nan 8.280 nan 0.000 0.540 407 K N -0.361 119.830 120.400 -0.347 0.000 2.062 407 K HA -0.039 4.758 4.320 0.794 0.000 0.205 407 K C -0.338 175.847 176.600 -0.691 0.000 1.051 407 K CA 1.067 56.976 56.287 -0.631 0.000 0.941 407 K CB 0.137 32.019 32.500 -1.030 0.000 0.719 407 K HN 0.324 nan 8.250 nan 0.000 0.440 408 Y N 0.073 120.266 120.300 -0.179 0.000 2.726 408 Y HA 0.301 5.327 4.550 0.794 0.000 0.367 408 Y C -2.113 173.738 175.900 -0.082 0.000 1.038 408 Y CA -2.570 55.468 58.100 -0.103 0.000 1.174 408 Y CB 1.056 39.478 38.460 -0.062 0.000 1.265 408 Y HN 0.135 nan 8.280 nan 0.000 0.622 409 P HA -0.230 nan 4.420 nan 0.000 0.217 409 P C 1.330 178.640 177.300 0.016 0.000 1.151 409 P CA 2.379 65.465 63.100 -0.024 0.000 0.849 409 P CB 0.347 32.003 31.700 -0.073 0.000 0.787 410 E N -0.441 119.778 120.200 0.033 0.000 2.368 410 E HA 0.038 4.865 4.350 0.794 0.000 0.188 410 E C 0.550 177.175 176.600 0.042 0.000 1.061 410 E CA 0.103 56.523 56.400 0.032 0.000 0.933 410 E CB -0.961 28.754 29.700 0.025 0.000 1.091 410 E HN 0.435 nan 8.360 nan 0.000 0.458 411 Q N -0.332 119.503 119.800 0.058 0.000 3.064 411 Q HA 0.199 5.015 4.340 0.794 0.000 0.258 411 Q C -2.037 173.995 176.000 0.052 0.000 0.972 411 Q CA -1.645 54.184 55.803 0.043 0.000 0.761 411 Q CB 1.903 30.658 28.738 0.029 0.000 1.281 411 Q HN 0.183 nan 8.270 nan 0.000 0.455 412 P HA -0.110 nan 4.420 nan 0.000 0.218 412 P C 1.064 178.407 177.300 0.072 0.000 1.149 412 P CA 0.953 64.086 63.100 0.055 0.000 0.817 412 P CB 0.329 32.053 31.700 0.039 0.000 0.785 413 G N -0.897 107.933 108.800 0.051 0.000 3.141 413 G HA2 -0.048 4.388 3.960 0.794 0.000 0.218 413 G HA3 -0.048 4.388 3.960 0.794 0.000 0.218 413 G C 1.492 176.416 174.900 0.041 0.000 1.170 413 G CA -0.254 44.874 45.100 0.046 0.000 0.769 413 G HN 0.150 nan 8.290 nan 0.000 0.546 414 R N -0.409 120.123 120.500 0.054 0.000 2.075 414 R HA -0.084 4.733 4.340 0.794 0.000 0.232 414 R C 2.036 178.391 176.300 0.092 0.000 1.126 414 R CA 1.143 57.260 56.100 0.028 0.000 0.963 414 R CB -0.335 29.955 30.300 -0.016 0.000 0.858 414 R HN 0.351 nan 8.270 nan 0.000 0.435 415 F N 1.111 121.066 119.950 0.009 0.000 2.095 415 F HA -0.160 4.843 4.527 0.794 0.000 0.298 415 F C 2.034 177.834 175.800 -0.000 0.000 1.104 415 F CA 1.569 59.587 58.000 0.029 0.000 1.232 415 F CB -0.684 38.345 39.000 0.049 0.000 0.987 415 F HN 0.067 nan 8.300 nan 0.000 0.475 416 A N 0.075 122.798 122.820 -0.161 0.000 1.930 416 A HA -0.208 4.589 4.320 0.794 0.000 0.217 416 A C 2.341 179.795 177.584 -0.216 0.000 1.175 416 A CA 1.733 53.593 52.037 -0.295 0.000 0.627 416 A CB -0.859 18.071 19.000 -0.117 0.000 0.815 416 A HN 0.480 nan 8.150 nan 0.000 0.443 417 K N -0.956 119.374 120.400 -0.116 0.000 2.147 417 K HA -0.112 4.685 4.320 0.794 0.000 0.205 417 K C 1.741 178.278 176.600 -0.105 0.000 1.049 417 K CA 1.089 57.321 56.287 -0.092 0.000 0.936 417 K CB -0.219 32.245 32.500 -0.059 0.000 0.722 417 K HN 0.310 nan 8.250 nan 0.000 0.446 418 L N 0.735 121.892 121.223 -0.111 0.000 2.017 418 L HA -0.170 4.646 4.340 0.794 0.000 0.208 418 L C 2.039 178.824 176.870 -0.141 0.000 1.073 418 L CA 1.325 56.111 54.840 -0.089 0.000 0.745 418 L CB -0.650 41.393 42.059 -0.026 0.000 0.894 418 L HN 0.166 nan 8.230 nan 0.000 0.432 419 L N -1.093 119.974 121.223 -0.261 0.000 2.191 419 L HA -0.159 4.657 4.340 0.794 0.000 0.212 419 L C 2.084 178.844 176.870 -0.183 0.000 1.103 419 L CA 1.404 56.082 54.840 -0.270 0.000 0.769 419 L CB -0.767 41.014 42.059 -0.463 0.000 0.908 419 L HN 0.193 nan 8.230 nan 0.000 0.438 420 L N -1.080 120.045 121.223 -0.163 0.000 2.650 420 L HA -0.038 4.779 4.340 0.794 0.000 0.235 420 L C 1.872 178.688 176.870 -0.090 0.000 1.149 420 L CA -0.006 54.764 54.840 -0.117 0.000 0.887 420 L CB -0.311 41.686 42.059 -0.104 0.000 1.021 420 L HN 0.180 nan 8.230 nan 0.000 0.441 421 R N -0.403 120.044 120.500 -0.088 0.000 2.290 421 R HA 0.163 4.979 4.340 0.794 0.000 0.197 421 R C 1.950 178.206 176.300 -0.075 0.000 0.913 421 R CA 0.290 56.346 56.100 -0.073 0.000 1.040 421 R CB 0.003 30.264 30.300 -0.065 0.000 0.992 421 R HN 0.374 nan 8.270 nan 0.000 0.500 422 L N 0.746 121.922 121.223 -0.078 0.000 2.131 422 L HA -0.096 4.720 4.340 0.794 0.000 0.210 422 L C -0.673 176.158 176.870 -0.065 0.000 1.092 422 L CA 1.369 56.168 54.840 -0.070 0.000 0.759 422 L CB -1.353 40.668 42.059 -0.063 0.000 0.903 422 L HN 0.044 nan 8.230 nan 0.000 0.435 423 P HA -0.145 nan 4.420 nan 0.000 0.216 423 P C 1.538 178.803 177.300 -0.059 0.000 1.153 423 P CA 1.636 64.703 63.100 -0.056 0.000 0.848 423 P CB 0.054 31.722 31.700 -0.054 0.000 0.787 424 A N -0.532 122.250 122.820 -0.063 0.000 1.877 424 A HA -0.176 4.621 4.320 0.794 0.000 0.216 424 A C 2.133 179.670 177.584 -0.078 0.000 1.186 424 A CA 1.436 53.434 52.037 -0.066 0.000 0.620 424 A CB -1.695 17.266 19.000 -0.065 0.000 0.822 424 A HN 0.146 nan 8.150 nan 0.000 0.443 425 L N -0.343 120.830 121.223 -0.084 0.000 2.079 425 L HA -0.135 4.682 4.340 0.794 0.000 0.210 425 L C 2.394 179.208 176.870 -0.093 0.000 1.081 425 L CA 2.410 57.191 54.840 -0.099 0.000 0.752 425 L CB -0.599 41.398 42.059 -0.104 0.000 0.896 425 L HN 0.408 nan 8.230 nan 0.000 0.433 426 R N -0.356 120.097 120.500 -0.077 0.000 2.073 426 R HA -0.137 4.680 4.340 0.794 0.000 0.234 426 R C 2.470 178.729 176.300 -0.068 0.000 1.134 426 R CA 1.957 58.016 56.100 -0.069 0.000 0.952 426 R CB -0.612 29.656 30.300 -0.054 0.000 0.850 426 R HN 0.662 nan 8.270 nan 0.000 0.433 427 S N -0.338 115.323 115.700 -0.064 0.000 2.387 427 S HA -0.061 4.886 4.470 0.794 0.000 0.226 427 S C 2.131 176.688 174.600 -0.073 0.000 1.026 427 S CA 1.160 59.324 58.200 -0.060 0.000 0.972 427 S CB -0.445 62.724 63.200 -0.052 0.000 0.814 427 S HN 0.313 nan 8.310 nan 0.000 0.477 428 I N 2.487 123.005 120.570 -0.088 0.000 2.286 428 I HA -0.083 4.564 4.170 0.794 0.000 0.248 428 I C 2.855 178.905 176.117 -0.112 0.000 1.115 428 I CA 1.086 62.318 61.300 -0.113 0.000 1.392 428 I CB -0.997 36.925 38.000 -0.129 0.000 1.065 428 I HN 0.462 nan 8.210 nan 0.000 0.418 429 G N 1.180 109.923 108.800 -0.096 0.000 2.446 429 G HA2 -0.227 4.209 3.960 0.794 0.000 0.217 429 G HA3 -0.227 4.209 3.960 0.794 0.000 0.217 429 G C 1.693 176.549 174.900 -0.074 0.000 1.168 429 G CA 0.640 45.689 45.100 -0.085 0.000 0.771 429 G HN 0.274 nan 8.290 nan 0.000 0.551 430 L N -0.444 120.736 121.223 -0.072 0.000 2.056 430 L HA -0.017 4.800 4.340 0.794 0.000 0.207 430 L C 2.921 179.754 176.870 -0.061 0.000 1.078 430 L CA 1.253 56.059 54.840 -0.058 0.000 0.749 430 L CB -0.232 41.796 42.059 -0.052 0.000 0.901 430 L HN 0.104 nan 8.230 nan 0.000 0.433 431 K N -0.751 119.606 120.400 -0.071 0.000 2.148 431 K HA -0.105 4.692 4.320 0.794 0.000 0.204 431 K C 2.036 178.605 176.600 -0.051 0.000 1.050 431 K CA 1.064 57.312 56.287 -0.065 0.000 0.942 431 K CB -0.410 32.068 32.500 -0.037 0.000 0.724 431 K HN 0.276 nan 8.250 nan 0.000 0.446 432 C N 0.255 119.497 119.300 -0.096 0.000 2.448 432 C HA 0.055 4.992 4.460 0.794 0.000 0.280 432 C C 2.169 177.167 174.990 0.013 0.000 1.398 432 C CA 0.325 59.270 59.018 -0.122 0.000 1.774 432 C CB -0.812 26.758 27.740 -0.283 0.000 1.888 432 C HN 0.421 nan 8.230 nan 0.000 0.519 433 L N 0.900 122.149 121.223 0.044 0.000 2.131 433 L HA -0.066 4.750 4.340 0.794 0.000 0.206 433 L C 2.596 179.503 176.870 0.060 0.000 1.087 433 L CA 1.472 56.385 54.840 0.121 0.000 0.767 433 L CB -0.579 41.533 42.059 0.089 0.000 0.917 433 L HN 0.506 nan 8.230 nan 0.000 0.441 434 E N -1.300 118.861 120.200 -0.065 0.000 2.502 434 E HA -0.131 4.695 4.350 0.794 0.000 0.194 434 E C 0.645 177.082 176.600 -0.271 0.000 1.062 434 E CA 0.587 56.877 56.400 -0.184 0.000 0.867 434 E CB -0.002 29.516 29.700 -0.302 0.000 0.888 434 E HN 0.594 nan 8.360 nan 0.000 0.510 435 H N -0.089 119.018 119.070 0.063 0.000 2.916 435 H HA 0.234 5.269 4.556 0.797 0.000 0.262 435 H C -0.457 174.954 175.328 0.139 0.000 1.178 435 H CA -0.460 55.639 56.048 0.085 0.000 1.090 435 H CB 0.588 30.397 29.762 0.078 0.000 1.657 435 H HN -0.009 nan 8.280 nan 0.000 0.601 436 L N 0.133 121.497 121.223 0.234 0.000 3.851 436 L HA -0.316 4.501 4.340 0.794 0.000 0.438 436 L C 1.284 178.341 176.870 0.312 0.000 1.171 436 L CA 0.595 55.598 54.840 0.271 0.000 0.895 436 L CB -2.738 39.417 42.059 0.160 0.000 1.800 436 L HN 0.406 nan 8.230 nan 0.000 0.960 437 F N -0.079 119.891 119.950 0.034 0.000 2.085 437 F HA -0.361 4.630 4.527 0.772 0.000 0.299 437 F C 2.201 177.970 175.800 -0.053 0.000 1.096 437 F CA 1.984 59.934 58.000 -0.083 0.000 1.227 437 F CB -0.070 38.746 39.000 -0.306 0.000 0.983 437 F HN 0.141 nan 8.300 nan 0.000 0.482 438 F N -0.341 119.754 119.950 0.242 0.000 2.014 438 F HA -0.193 4.811 4.527 0.795 0.000 0.295 438 F C 2.197 178.053 175.800 0.092 0.000 1.145 438 F CA 1.692 59.770 58.000 0.130 0.000 1.178 438 F CB -1.723 37.446 39.000 0.282 0.000 0.972 438 F HN 0.041 nan 8.300 nan 0.000 0.476 439 F N 1.568 121.680 119.950 0.270 0.000 2.048 439 F HA -0.365 4.638 4.527 0.793 0.000 0.296 439 F C 2.469 178.302 175.800 0.055 0.000 1.109 439 F CA 3.326 61.410 58.000 0.141 0.000 1.214 439 F CB -1.046 38.036 39.000 0.138 0.000 0.963 439 F HN -0.057 nan 8.300 nan 0.000 0.491 440 K N 0.261 120.895 120.400 0.391 0.000 2.057 440 K HA -0.126 4.670 4.320 0.794 0.000 0.207 440 K C 1.922 178.490 176.600 -0.054 0.000 1.049 440 K CA 1.654 58.057 56.287 0.193 0.000 0.931 440 K CB -1.535 31.077 32.500 0.187 0.000 0.714 440 K HN 0.412 nan 8.250 nan 0.000 0.440 441 L N 0.507 121.636 121.223 -0.156 0.000 2.187 441 L HA 0.034 4.850 4.340 0.794 0.000 0.213 441 L C 2.183 178.952 176.870 -0.168 0.000 1.100 441 L CA 1.895 56.585 54.840 -0.249 0.000 0.765 441 L CB 0.003 41.800 42.059 -0.437 0.000 0.904 441 L HN 0.652 nan 8.230 nan 0.000 0.437 442 I N -5.571 114.906 120.570 -0.155 0.000 4.154 442 I HA 0.415 5.062 4.170 0.794 0.000 0.334 442 I C 1.369 177.339 176.117 -0.245 0.000 1.371 442 I CA 0.552 61.756 61.300 -0.161 0.000 1.110 442 I CB 0.026 37.956 38.000 -0.117 0.000 1.085 442 I HN 0.015 nan 8.210 nan 0.000 0.398 443 G N 1.298 109.895 108.800 -0.338 0.000 2.727 443 G HA2 0.005 4.441 3.960 0.794 0.000 0.207 443 G HA3 0.005 4.441 3.960 0.794 0.000 0.207 443 G C 0.836 175.612 174.900 -0.208 0.000 1.060 443 G CA 0.729 45.563 45.100 -0.444 0.000 0.814 443 G HN 0.494 nan 8.290 nan 0.000 0.576 444 D N 0.948 121.292 120.400 -0.094 0.000 2.178 444 D HA -0.073 5.044 4.640 0.794 0.000 0.201 444 D C 2.019 178.315 176.300 -0.007 0.000 0.980 444 D CA 1.737 55.737 54.000 0.000 0.000 0.842 444 D CB -0.792 40.023 40.800 0.024 0.000 0.948 444 D HN 0.165 nan 8.370 nan 0.000 0.472 445 T N 0.799 115.332 114.554 -0.036 0.000 2.701 445 T HA -0.023 4.804 4.350 0.794 0.000 0.263 445 T C -0.793 173.904 174.700 -0.006 0.000 1.040 445 T CA 1.572 63.658 62.100 -0.022 0.000 1.147 445 T CB -1.003 67.843 68.868 -0.037 0.000 0.865 445 T HN 0.178 nan 8.240 nan 0.000 0.426 446 P HA 0.028 nan 4.420 nan 0.000 0.216 446 P C 1.367 178.697 177.300 0.050 0.000 1.150 446 P CA 0.930 64.025 63.100 -0.009 0.000 0.837 446 P CB -0.115 31.548 31.700 -0.062 0.000 0.786 447 I N -0.822 119.774 120.570 0.043 0.000 2.286 447 I HA -0.198 4.449 4.170 0.794 0.000 0.245 447 I C 1.560 177.780 176.117 0.172 0.000 1.104 447 I CA 1.517 62.894 61.300 0.129 0.000 1.397 447 I CB -0.604 37.465 38.000 0.114 0.000 1.072 447 I HN -0.099 nan 8.210 nan 0.000 0.417 448 D N 0.317 120.774 120.400 0.095 0.000 2.178 448 D HA -0.128 4.989 4.640 0.794 0.000 0.202 448 D C 2.152 178.486 176.300 0.056 0.000 0.974 448 D CA 1.198 55.238 54.000 0.067 0.000 0.841 448 D CB -0.072 40.749 40.800 0.035 0.000 0.953 448 D HN 0.179 nan 8.370 nan 0.000 0.478 449 T N 0.126 114.720 114.554 0.067 0.000 2.737 449 T HA -0.134 4.692 4.350 0.794 0.000 0.265 449 T C 1.614 176.360 174.700 0.077 0.000 1.038 449 T CA 0.683 62.816 62.100 0.055 0.000 1.144 449 T CB -0.448 68.452 68.868 0.054 0.000 0.866 449 T HN 0.138 nan 8.240 nan 0.000 0.434 450 F N 2.198 122.145 119.950 -0.006 0.000 2.043 450 F HA -0.109 4.893 4.527 0.792 0.000 0.297 450 F C 1.961 177.763 175.800 0.003 0.000 1.121 450 F CA 1.237 59.236 58.000 -0.001 0.000 1.199 450 F CB -0.809 38.193 39.000 0.002 0.000 0.968 450 F HN 0.042 nan 8.300 nan 0.000 0.478 451 L N -0.372 120.763 121.223 -0.148 0.000 2.043 451 L HA -0.312 4.504 4.340 0.794 0.000 0.212 451 L C 2.554 179.295 176.870 -0.215 0.000 1.075 451 L CA 1.406 56.101 54.840 -0.241 0.000 0.752 451 L CB -0.746 41.298 42.059 -0.025 0.000 0.891 451 L HN 0.274 nan 8.230 nan 0.000 0.432 452 M N -0.520 119.008 119.600 -0.121 0.000 2.229 452 M HA -0.142 4.815 4.480 0.794 0.000 0.264 452 M C 2.184 178.416 176.300 -0.113 0.000 1.063 452 M CA 1.534 56.779 55.300 -0.092 0.000 1.114 452 M CB -0.920 31.652 32.600 -0.046 0.000 1.387 452 M HN 0.370 nan 8.290 nan 0.000 0.420 453 E N -0.515 119.599 120.200 -0.143 0.000 2.051 453 E HA -0.101 4.726 4.350 0.794 0.000 0.189 453 E C 2.105 178.599 176.600 -0.176 0.000 0.979 453 E CA 0.760 57.085 56.400 -0.125 0.000 0.803 453 E CB -0.268 29.379 29.700 -0.088 0.000 0.761 453 E HN 0.338 nan 8.360 nan 0.000 0.451 454 M N 1.059 120.464 119.600 -0.325 0.000 2.115 454 M HA -0.145 4.811 4.480 0.794 0.000 0.258 454 M C 2.375 178.559 176.300 -0.193 0.000 1.071 454 M CA 1.304 56.406 55.300 -0.329 0.000 1.100 454 M CB -0.802 31.443 32.600 -0.591 0.000 1.292 454 M HN 0.152 nan 8.290 nan 0.000 0.415 455 L N 0.239 121.351 121.223 -0.184 0.000 2.291 455 L HA -0.076 4.741 4.340 0.794 0.000 0.214 455 L C 0.901 177.722 176.870 -0.082 0.000 1.120 455 L CA 0.806 55.580 54.840 -0.110 0.000 0.799 455 L CB -1.665 40.339 42.059 -0.092 0.000 0.925 455 L HN 0.533 nan 8.230 nan 0.000 0.446 456 E N 0.000 120.147 120.200 -0.089 0.000 2.725 456 E HA 0.000 4.826 4.350 0.794 0.000 0.291 456 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 456 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 456 E HN 0.000 nan 8.360 nan 0.000 0.440