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 1jwa_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELSDQEMLR YNRQIILRGF DFDGQEALKD SRVLIVGLGG LGCAASQYLA DATA SEQUENCE SAGVGNLTLL DFDTVSLSNL QRQTLHSDAT VGQPKVESAR DALTRINPHI DATA SEQUENCE AITPVNALLD DAELAALIAE HDLVLDCTDN VAVRNQLNAG CFAAKVPLVS DATA SEQUENCE GAAIRMEGQI TVFTYXXXXX XXXXXXXXXX XXXXXXXEAG VMAPLIGVIG DATA SEQUENCE SLQAMEAIKM LAGYGKPASG KIVMYDAMTC QFREMKLMR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 E N -0.464 119.742 120.200 0.010 0.000 6.253 3 E HA -0.112 4.237 4.350 -0.001 0.000 0.182 3 E C -1.193 175.422 176.600 0.026 0.000 1.242 3 E CA 0.345 56.752 56.400 0.012 0.000 1.417 3 E CB -1.178 28.524 29.700 0.003 0.000 0.969 3 E HN 0.578 nan 8.360 nan 0.000 0.317 4 L N 2.487 123.740 121.223 0.050 0.000 2.350 4 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 4 L C 1.275 178.165 176.870 0.034 0.000 1.099 4 L CA -0.322 54.555 54.840 0.062 0.000 0.808 4 L CB 1.316 43.453 42.059 0.130 0.000 1.149 4 L HN 0.476 nan 8.230 nan 0.000 0.442 5 S N 0.069 115.768 115.700 -0.001 0.000 2.661 5 S HA 0.115 4.585 4.470 -0.001 0.000 0.265 5 S C 0.600 175.201 174.600 0.002 0.000 1.225 5 S CA -0.606 57.590 58.200 -0.007 0.000 0.986 5 S CB 1.028 64.212 63.200 -0.026 0.000 1.008 5 S HN 0.615 nan 8.310 nan 0.000 0.565 6 D N 0.620 121.023 120.400 0.005 0.000 2.178 6 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 6 D C 2.204 178.503 176.300 -0.003 0.000 0.974 6 D CA 1.131 55.140 54.000 0.014 0.000 0.841 6 D CB -0.131 40.678 40.800 0.014 0.000 0.953 6 D HN 0.671 nan 8.370 nan 0.000 0.478 7 Q N 0.608 120.395 119.800 -0.022 0.000 2.137 7 Q HA -0.035 4.305 4.340 -0.001 0.000 0.198 7 Q C 1.796 177.715 176.000 -0.136 0.000 0.960 7 Q CA 0.671 56.454 55.803 -0.034 0.000 0.847 7 Q CB -0.481 28.277 28.738 0.034 0.000 0.915 7 Q HN 0.396 nan 8.270 nan 0.000 0.448 8 E N 1.166 121.232 120.200 -0.224 0.000 2.051 8 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 8 E C 2.170 178.646 176.600 -0.206 0.000 0.991 8 E CA 1.056 57.219 56.400 -0.394 0.000 0.799 8 E CB -0.193 29.374 29.700 -0.223 0.000 0.748 8 E HN 0.301 nan 8.360 nan 0.000 0.449 9 M N 0.559 120.145 119.600 -0.024 0.000 2.346 9 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 9 M C 2.084 178.394 176.300 0.015 0.000 1.064 9 M CA 1.112 56.451 55.300 0.066 0.000 1.083 9 M CB -0.121 32.565 32.600 0.143 0.000 1.399 9 M HN 0.164 nan 8.290 nan 0.000 0.435 10 L N -1.241 119.960 121.223 -0.037 0.000 2.168 10 L HA -0.066 4.273 4.340 -0.001 0.000 0.203 10 L C 2.583 179.416 176.870 -0.063 0.000 1.078 10 L CA 0.682 55.503 54.840 -0.031 0.000 0.780 10 L CB -0.680 41.366 42.059 -0.023 0.000 0.939 10 L HN 0.294 nan 8.230 nan 0.000 0.451 11 R N 0.215 120.622 120.500 -0.155 0.000 2.096 11 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 11 R C 1.808 178.036 176.300 -0.119 0.000 1.127 11 R CA 1.628 57.611 56.100 -0.196 0.000 0.968 11 R CB -0.186 29.894 30.300 -0.366 0.000 0.861 11 R HN 0.360 nan 8.270 nan 0.000 0.440 12 Y N 0.384 120.681 120.300 -0.005 0.000 2.466 12 Y HA 0.002 4.552 4.550 -0.001 0.000 0.272 12 Y C 2.058 177.932 175.900 -0.043 0.000 1.169 12 Y CA -0.388 57.703 58.100 -0.015 0.000 1.285 12 Y CB -0.095 38.360 38.460 -0.009 0.000 1.078 12 Y HN 0.269 nan 8.280 nan 0.000 0.523 13 N N 1.775 120.513 118.700 0.064 0.000 2.058 13 N HA -0.274 4.466 4.740 -0.001 0.000 0.200 13 N C 1.659 177.157 175.510 -0.020 0.000 1.033 13 N CA 1.657 54.703 53.050 -0.006 0.000 0.880 13 N CB -0.078 38.403 38.487 -0.009 0.000 1.069 13 N HN 0.258 nan 8.380 nan 0.000 0.461 14 R N 0.640 121.138 120.500 -0.004 0.000 2.303 14 R HA -0.101 4.239 4.340 -0.001 0.000 0.225 14 R C 1.993 178.261 176.300 -0.053 0.000 1.114 14 R CA 0.885 56.971 56.100 -0.024 0.000 1.007 14 R CB -0.338 29.953 30.300 -0.015 0.000 0.861 14 R HN 0.611 nan 8.270 nan 0.000 0.471 15 Q N -0.249 119.524 119.800 -0.046 0.000 2.287 15 Q HA 0.139 4.479 4.340 -0.001 0.000 0.201 15 Q C 2.119 178.109 176.000 -0.017 0.000 0.946 15 Q CA 0.262 55.992 55.803 -0.122 0.000 0.868 15 Q CB 0.172 28.834 28.738 -0.126 0.000 0.967 15 Q HN 0.148 nan 8.270 nan 0.000 0.516 16 I N 1.398 121.969 120.570 0.001 0.000 2.248 16 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 16 I C 1.939 177.975 176.117 -0.135 0.000 1.107 16 I CA 1.223 62.455 61.300 -0.114 0.000 1.373 16 I CB -0.213 37.537 38.000 -0.417 0.000 1.055 16 I HN 0.337 nan 8.210 nan 0.000 0.418 17 I N -1.304 119.205 120.570 -0.102 0.000 3.444 17 I HA 0.001 4.171 4.170 -0.001 0.000 0.287 17 I C 0.509 176.616 176.117 -0.016 0.000 1.302 17 I CA 0.277 61.541 61.300 -0.061 0.000 1.368 17 I CB -0.562 37.413 38.000 -0.041 0.000 1.048 17 I HN -0.053 nan 8.210 nan 0.000 0.487 18 L N 4.082 125.299 121.223 -0.010 0.000 2.410 18 L HA 0.237 4.577 4.340 -0.001 0.000 0.273 18 L C 0.624 177.546 176.870 0.087 0.000 1.144 18 L CA -0.335 54.517 54.840 0.020 0.000 0.863 18 L CB 0.271 42.298 42.059 -0.053 0.000 1.140 18 L HN 0.318 nan 8.230 nan 0.000 0.463 19 R N 3.594 124.161 120.500 0.112 0.000 2.502 19 R HA 0.140 4.479 4.340 -0.001 0.000 0.292 19 R C 0.928 177.380 176.300 0.254 0.000 0.998 19 R CA 0.589 56.770 56.100 0.135 0.000 1.056 19 R CB -0.302 30.057 30.300 0.098 0.000 0.939 19 R HN 0.974 nan 8.270 nan 0.000 0.411 20 G N 1.653 110.586 108.800 0.223 0.000 2.234 20 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.235 20 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.235 20 G C 0.214 175.250 174.900 0.227 0.000 0.997 20 G CA 0.273 45.570 45.100 0.328 0.000 0.623 20 G HN 0.582 nan 8.290 nan 0.000 0.514 21 F N 1.009 120.848 119.950 -0.186 0.000 2.293 21 F HA 0.447 4.974 4.527 -0.001 0.000 0.272 21 F C 1.364 177.044 175.800 -0.201 0.000 1.053 21 F CA 1.657 59.398 58.000 -0.432 0.000 1.152 21 F CB 0.030 38.619 39.000 -0.685 0.000 1.119 21 F HN 0.253 nan 8.300 nan 0.000 0.564 22 D N -1.600 118.765 120.400 -0.058 0.000 5.134 22 D HA -0.299 4.340 4.640 -0.001 0.000 0.314 22 D C 0.776 176.935 176.300 -0.235 0.000 2.492 22 D CA 1.205 55.132 54.000 -0.122 0.000 1.177 22 D CB -0.876 39.926 40.800 0.004 0.000 1.155 22 D HN 0.140 nan 8.370 nan 0.000 1.318 23 F N -0.246 119.643 119.950 -0.102 0.000 2.147 23 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 23 F C 2.381 178.064 175.800 -0.196 0.000 1.084 23 F CA 1.786 59.721 58.000 -0.109 0.000 1.268 23 F CB -0.415 38.549 39.000 -0.061 0.000 1.009 23 F HN 0.316 nan 8.300 nan 0.000 0.486 24 D N -0.101 120.275 120.400 -0.040 0.000 2.116 24 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 24 D C 2.507 178.597 176.300 -0.351 0.000 0.998 24 D CA 1.577 55.488 54.000 -0.149 0.000 0.836 24 D CB -0.912 39.812 40.800 -0.128 0.000 0.951 24 D HN 0.269 nan 8.370 nan 0.000 0.449 25 G N -0.096 108.263 108.800 -0.736 0.000 2.433 25 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.216 25 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.216 25 G C 1.619 175.977 174.900 -0.904 0.000 1.186 25 G CA 0.727 45.024 45.100 -1.339 0.000 0.779 25 G HN 0.202 nan 8.290 nan 0.000 0.543 26 Q N 0.359 119.748 119.800 -0.684 0.000 2.234 26 Q HA -0.037 4.303 4.340 -0.001 0.000 0.206 26 Q C 2.269 178.170 176.000 -0.164 0.000 0.980 26 Q CA 1.532 57.197 55.803 -0.230 0.000 0.869 26 Q CB -0.220 28.463 28.738 -0.092 0.000 0.912 26 Q HN 0.677 nan 8.270 nan 0.000 0.436 27 E N -1.408 118.702 120.200 -0.150 0.000 2.158 27 E HA -0.005 4.344 4.350 -0.001 0.000 0.191 27 E C 1.709 178.259 176.600 -0.083 0.000 0.982 27 E CA 0.617 56.971 56.400 -0.077 0.000 0.823 27 E CB -0.051 29.621 29.700 -0.046 0.000 0.766 27 E HN 0.428 nan 8.360 nan 0.000 0.468 28 A N 0.833 123.578 122.820 -0.125 0.000 1.877 28 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 28 A C 2.010 179.563 177.584 -0.052 0.000 1.186 28 A CA 1.029 53.015 52.037 -0.085 0.000 0.620 28 A CB -0.539 18.396 19.000 -0.108 0.000 0.822 28 A HN 0.153 nan 8.150 nan 0.000 0.443 29 L N 0.005 121.190 121.223 -0.063 0.000 2.013 29 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 29 L C 2.432 179.280 176.870 -0.036 0.000 1.073 29 L CA 2.436 57.257 54.840 -0.033 0.000 0.753 29 L CB -0.767 41.263 42.059 -0.048 0.000 0.890 29 L HN 0.517 nan 8.230 nan 0.000 0.432 30 K N -0.782 119.586 120.400 -0.053 0.000 2.103 30 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 30 K C 1.260 177.860 176.600 0.001 0.000 1.048 30 K CA 1.562 57.837 56.287 -0.019 0.000 0.930 30 K CB -0.023 32.472 32.500 -0.008 0.000 0.716 30 K HN 0.273 nan 8.250 nan 0.000 0.444 31 D N 0.533 120.928 120.400 -0.007 0.000 2.349 31 D HA 0.021 4.660 4.640 -0.001 0.000 0.224 31 D C -0.185 176.121 176.300 0.009 0.000 1.029 31 D CA 0.327 54.327 54.000 -0.000 0.000 0.879 31 D CB 0.320 41.116 40.800 -0.008 0.000 0.906 31 D HN 0.067 nan 8.370 nan 0.000 0.528 32 S N 0.162 115.872 115.700 0.016 0.000 2.610 32 S HA 0.455 4.924 4.470 -0.001 0.000 0.273 32 S C 0.413 175.044 174.600 0.052 0.000 1.274 32 S CA -0.622 57.599 58.200 0.034 0.000 1.023 32 S CB 1.454 64.677 63.200 0.038 0.000 0.962 32 S HN 0.076 nan 8.310 nan 0.000 0.523 33 R N 1.335 121.881 120.500 0.076 0.000 2.407 33 R HA 0.466 4.806 4.340 -0.001 0.000 0.298 33 R C -1.513 174.931 176.300 0.241 0.000 1.166 33 R CA -0.452 55.721 56.100 0.121 0.000 1.006 33 R CB 0.823 31.134 30.300 0.019 0.000 1.145 33 R HN 0.295 nan 8.270 nan 0.000 0.538 34 V N 3.739 123.777 119.914 0.208 0.000 2.612 34 V HA 0.402 4.522 4.120 -0.001 0.000 0.301 34 V C -0.375 175.752 176.094 0.055 0.000 1.046 34 V CA -0.950 61.430 62.300 0.134 0.000 0.946 34 V CB 1.839 33.705 31.823 0.072 0.000 1.003 34 V HN 0.508 nan 8.190 nan 0.000 0.459 35 L N 5.781 126.906 121.223 -0.164 0.000 2.325 35 L HA 0.653 4.992 4.340 -0.001 0.000 0.281 35 L C -0.760 176.034 176.870 -0.127 0.000 1.004 35 L CA 0.201 54.850 54.840 -0.320 0.000 0.823 35 L CB 1.148 42.756 42.059 -0.752 0.000 1.236 35 L HN 0.547 nan 8.230 nan 0.000 0.415 36 I N 5.886 126.415 120.570 -0.069 0.000 2.339 36 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 36 I C -0.687 175.415 176.117 -0.025 0.000 0.994 36 I CA -0.737 60.546 61.300 -0.028 0.000 1.191 36 I CB 1.722 39.717 38.000 -0.007 0.000 1.343 36 I HN 0.324 nan 8.210 nan 0.000 0.458 37 V N 5.573 125.479 119.914 -0.014 0.000 2.311 37 V HA 0.713 4.833 4.120 -0.001 0.000 0.275 37 V C 0.475 176.566 176.094 -0.005 0.000 1.022 37 V CA -0.551 61.746 62.300 -0.005 0.000 0.830 37 V CB 0.620 32.448 31.823 0.008 0.000 1.012 37 V HN 1.047 nan 8.190 nan 0.000 0.452 38 G N 5.091 113.877 108.800 -0.024 0.000 2.607 38 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.613 38 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.613 38 G C -0.570 174.314 174.900 -0.027 0.000 1.099 38 G CA -0.932 44.143 45.100 -0.041 0.000 1.280 38 G HN 0.449 nan 8.290 nan 0.000 0.573 39 L N 2.301 123.508 121.223 -0.026 0.000 2.955 39 L HA 0.329 4.668 4.340 -0.001 0.000 0.238 39 L C 1.516 178.415 176.870 0.048 0.000 1.359 39 L CA 1.472 56.319 54.840 0.010 0.000 1.214 39 L CB -0.640 41.442 42.059 0.038 0.000 1.600 39 L HN 0.662 nan 8.230 nan 0.000 0.442 40 G N -0.747 108.062 108.800 0.015 0.000 3.022 40 G HA2 0.372 4.332 3.960 -0.001 0.000 0.157 40 G HA3 0.372 4.332 3.960 -0.001 0.000 0.157 40 G C 1.121 176.029 174.900 0.012 0.000 1.468 40 G CA 0.328 45.448 45.100 0.033 0.000 1.058 40 G HN 0.314 nan 8.290 nan 0.000 0.581 41 G N -0.161 108.647 108.800 0.013 0.000 2.514 41 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 41 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 41 G C 1.793 176.695 174.900 0.003 0.000 1.198 41 G CA 1.118 46.222 45.100 0.008 0.000 0.780 41 G HN 0.312 nan 8.290 nan 0.000 0.565 42 L N 0.499 121.729 121.223 0.011 0.000 2.068 42 L HA 0.136 4.475 4.340 -0.001 0.000 0.204 42 L C 3.238 180.112 176.870 0.007 0.000 1.076 42 L CA 0.819 55.669 54.840 0.017 0.000 0.753 42 L CB -0.677 41.397 42.059 0.026 0.000 0.910 42 L HN 0.330 nan 8.230 nan 0.000 0.439 43 G N -0.846 107.954 108.800 -0.000 0.000 2.469 43 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.220 43 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.220 43 G C 1.622 176.506 174.900 -0.026 0.000 1.136 43 G CA 1.138 46.234 45.100 -0.007 0.000 0.759 43 G HN 0.406 nan 8.290 nan 0.000 0.562 44 C N 0.401 119.669 119.300 -0.053 0.000 2.466 44 C HA 0.283 4.742 4.460 -0.001 0.000 0.278 44 C C 3.519 178.458 174.990 -0.085 0.000 1.288 44 C CA 0.834 59.787 59.018 -0.109 0.000 1.722 44 C CB -0.821 26.812 27.740 -0.179 0.000 2.017 44 C HN 0.584 nan 8.230 nan 0.000 0.488 45 A N 0.181 122.979 122.820 -0.037 0.000 1.898 45 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 45 A C 2.303 179.918 177.584 0.052 0.000 1.181 45 A CA 1.988 54.028 52.037 0.005 0.000 0.620 45 A CB -0.778 18.252 19.000 0.050 0.000 0.819 45 A HN 0.562 nan 8.150 nan 0.000 0.442 46 A N 0.113 122.963 122.820 0.050 0.000 1.930 46 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 46 A C 2.478 180.096 177.584 0.056 0.000 1.176 46 A CA 1.978 54.064 52.037 0.082 0.000 0.632 46 A CB -0.807 18.225 19.000 0.053 0.000 0.819 46 A HN 0.914 nan 8.150 nan 0.000 0.445 47 S N 0.555 116.257 115.700 0.002 0.000 2.406 47 S HA -0.265 4.205 4.470 -0.001 0.000 0.228 47 S C 2.074 176.644 174.600 -0.050 0.000 1.020 47 S CA 1.226 59.420 58.200 -0.011 0.000 0.965 47 S CB -0.712 62.475 63.200 -0.022 0.000 0.798 47 S HN 0.795 nan 8.310 nan 0.000 0.488 48 Q N 0.240 119.957 119.800 -0.137 0.000 2.181 48 Q HA -0.184 4.156 4.340 -0.001 0.000 0.205 48 Q C 1.506 177.326 176.000 -0.300 0.000 0.980 48 Q CA 1.672 57.315 55.803 -0.267 0.000 0.862 48 Q CB -0.689 27.797 28.738 -0.419 0.000 0.905 48 Q HN 0.772 nan 8.270 nan 0.000 0.429 49 Y N -0.072 120.224 120.300 -0.007 0.000 2.497 49 Y HA 0.205 4.755 4.550 -0.001 0.000 0.265 49 Y C 1.862 177.759 175.900 -0.006 0.000 1.111 49 Y CA -0.168 57.927 58.100 -0.008 0.000 1.288 49 Y CB 0.498 38.947 38.460 -0.019 0.000 1.082 49 Y HN 0.029 nan 8.280 nan 0.000 0.536 50 L N -0.837 120.458 121.223 0.120 0.000 2.217 50 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 50 L C 2.479 179.385 176.870 0.059 0.000 1.107 50 L CA 0.919 55.804 54.840 0.076 0.000 0.783 50 L CB -0.381 41.712 42.059 0.057 0.000 0.919 50 L HN 0.262 nan 8.230 nan 0.000 0.442 51 A N 0.015 122.865 122.820 0.050 0.000 1.874 51 A HA -0.163 4.157 4.320 -0.001 0.000 0.214 51 A C 2.509 180.148 177.584 0.093 0.000 1.189 51 A CA 1.537 53.608 52.037 0.056 0.000 0.615 51 A CB -0.588 18.426 19.000 0.023 0.000 0.830 51 A HN 0.448 nan 8.150 nan 0.000 0.443 52 S N 0.165 115.916 115.700 0.085 0.000 2.402 52 S HA 0.093 4.562 4.470 -0.001 0.000 0.229 52 S C 2.020 176.728 174.600 0.181 0.000 1.021 52 S CA 1.257 59.536 58.200 0.132 0.000 0.974 52 S CB -0.488 62.773 63.200 0.102 0.000 0.800 52 S HN 0.830 nan 8.310 nan 0.000 0.484 53 A N 1.216 124.105 122.820 0.114 0.000 1.968 53 A HA 0.477 4.796 4.320 -0.001 0.000 0.217 53 A C 1.864 179.373 177.584 -0.125 0.000 1.169 53 A CA 1.080 53.136 52.037 0.030 0.000 0.638 53 A CB -1.032 17.970 19.000 0.002 0.000 0.812 53 A HN 1.624 nan 8.150 nan 0.000 0.446 54 G N -2.198 106.569 108.800 -0.056 0.000 2.155 54 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.130 54 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.130 54 G C -0.058 174.798 174.900 -0.073 0.000 1.027 54 G CA -0.158 44.848 45.100 -0.157 0.000 0.705 54 G HN 0.679 nan 8.290 nan 0.000 0.496 55 V N 1.775 121.684 119.914 -0.009 0.000 2.425 55 V HA 0.413 4.532 4.120 -0.001 0.000 0.276 55 V C 2.067 178.184 176.094 0.038 0.000 1.017 55 V CA 1.126 63.434 62.300 0.014 0.000 1.062 55 V CB 0.730 32.574 31.823 0.034 0.000 0.997 55 V HN 0.575 nan 8.190 nan 0.000 0.476 56 G N 4.894 113.715 108.800 0.034 0.000 2.475 56 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.220 56 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.220 56 G C 0.622 175.558 174.900 0.060 0.000 1.125 56 G CA 0.439 45.571 45.100 0.054 0.000 0.755 56 G HN 0.669 nan 8.290 nan 0.000 0.565 57 N N -0.295 118.441 118.700 0.060 0.000 2.430 57 N HA 0.510 5.250 4.740 -0.001 0.000 0.290 57 N C -1.499 174.065 175.510 0.091 0.000 1.063 57 N CA -0.320 52.771 53.050 0.068 0.000 0.883 57 N CB 2.334 40.853 38.487 0.054 0.000 1.465 57 N HN -0.011 nan 8.380 nan 0.000 0.493 58 L N 0.984 122.260 121.223 0.088 0.000 2.381 58 L HA 0.588 4.928 4.340 -0.001 0.000 0.268 58 L C -0.240 176.688 176.870 0.097 0.000 0.997 58 L CA -0.649 54.245 54.840 0.091 0.000 0.818 58 L CB 2.357 44.452 42.059 0.060 0.000 1.310 58 L HN 0.312 nan 8.230 nan 0.000 0.416 59 T N 3.259 117.870 114.554 0.096 0.000 2.847 59 T HA 0.529 4.879 4.350 -0.001 0.000 0.291 59 T C -0.382 174.339 174.700 0.035 0.000 0.998 59 T CA -0.453 61.702 62.100 0.092 0.000 0.967 59 T CB 1.012 69.980 68.868 0.166 0.000 0.954 59 T HN 0.273 nan 8.240 nan 0.000 0.441 60 L N 4.076 125.321 121.223 0.036 0.000 2.265 60 L HA 0.581 4.920 4.340 -0.001 0.000 0.288 60 L C -0.654 176.229 176.870 0.021 0.000 1.058 60 L CA -0.965 53.888 54.840 0.021 0.000 0.809 60 L CB 0.886 42.961 42.059 0.026 0.000 1.179 60 L HN 0.337 nan 8.230 nan 0.000 0.429 61 L N 4.378 125.606 121.223 0.008 0.000 2.377 61 L HA 0.636 4.975 4.340 -0.001 0.000 0.270 61 L C -1.172 175.694 176.870 -0.007 0.000 0.991 61 L CA 0.245 55.094 54.840 0.014 0.000 0.851 61 L CB 1.202 43.271 42.059 0.018 0.000 1.218 61 L HN 0.516 nan 8.230 nan 0.000 0.420 62 D N 2.711 123.102 120.400 -0.016 0.000 2.706 62 D HA 0.250 4.890 4.640 -0.001 0.000 0.225 62 D C -0.144 176.111 176.300 -0.074 0.000 1.241 62 D CA -0.267 53.661 54.000 -0.120 0.000 0.784 62 D CB 1.308 42.015 40.800 -0.156 0.000 1.521 62 D HN 0.258 nan 8.370 nan 0.000 0.461 63 F N 0.087 120.045 119.950 0.014 0.000 2.721 63 F HA 0.421 4.948 4.527 -0.000 0.000 0.301 63 F C 0.571 176.372 175.800 0.001 0.000 1.096 63 F CA -0.540 57.465 58.000 0.008 0.000 1.308 63 F CB -0.076 38.929 39.000 0.008 0.000 1.086 63 F HN 0.062 nan 8.300 nan 0.000 0.587 64 D N 1.379 121.571 120.400 -0.346 0.000 2.433 64 D HA 0.354 4.993 4.640 -0.001 0.000 0.255 64 D C 0.036 176.296 176.300 -0.066 0.000 1.226 64 D CA 0.240 54.170 54.000 -0.118 0.000 1.015 64 D CB 1.504 42.134 40.800 -0.284 0.000 1.091 64 D HN 0.236 nan 8.370 nan 0.000 0.527 65 T N -2.321 112.205 114.554 -0.047 0.000 2.930 65 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 65 T C -0.083 174.540 174.700 -0.128 0.000 1.052 65 T CA -0.937 61.116 62.100 -0.078 0.000 1.017 65 T CB 0.922 69.769 68.868 -0.035 0.000 1.137 65 T HN 0.106 nan 8.240 nan 0.000 0.511 66 V N 2.152 121.951 119.914 -0.193 0.000 2.924 66 V HA 0.610 4.729 4.120 -0.001 0.000 0.305 66 V C 0.706 176.737 176.094 -0.105 0.000 1.073 66 V CA -0.292 61.867 62.300 -0.236 0.000 1.098 66 V CB 0.777 32.412 31.823 -0.314 0.000 1.000 66 V HN 1.279 nan 8.190 nan 0.000 0.484 67 S N 2.713 118.374 115.700 -0.065 0.000 2.638 67 S HA 0.520 4.990 4.470 -0.001 0.000 0.274 67 S C 0.066 174.664 174.600 -0.004 0.000 1.157 67 S CA -0.661 57.523 58.200 -0.025 0.000 0.826 67 S CB 1.601 64.792 63.200 -0.014 0.000 1.139 67 S HN 0.432 nan 8.310 nan 0.000 0.474 68 L N 2.572 123.796 121.223 0.001 0.000 1.944 68 L HA -0.036 4.303 4.340 -0.001 0.000 0.218 68 L C 2.901 179.780 176.870 0.016 0.000 1.075 68 L CA 3.036 57.882 54.840 0.009 0.000 0.767 68 L CB -1.603 40.461 42.059 0.007 0.000 0.890 68 L HN 1.143 nan 8.230 nan 0.000 0.434 69 S N -0.343 115.366 115.700 0.014 0.000 2.399 69 S HA -0.357 4.112 4.470 -0.001 0.000 0.235 69 S C 1.771 176.385 174.600 0.024 0.000 1.063 69 S CA 2.289 60.498 58.200 0.016 0.000 1.070 69 S CB -1.129 62.080 63.200 0.014 0.000 0.904 69 S HN 0.734 nan 8.310 nan 0.000 0.456 70 N N 0.932 119.651 118.700 0.031 0.000 2.364 70 N HA 0.029 4.769 4.740 -0.001 0.000 0.183 70 N C 1.257 176.804 175.510 0.062 0.000 1.022 70 N CA 1.221 54.303 53.050 0.053 0.000 0.883 70 N CB -0.362 38.170 38.487 0.076 0.000 0.965 70 N HN 0.463 nan 8.380 nan 0.000 0.438 71 L N 0.975 122.228 121.223 0.050 0.000 2.650 71 L HA -0.016 4.324 4.340 -0.001 0.000 0.235 71 L C 2.241 179.128 176.870 0.028 0.000 1.149 71 L CA 0.300 55.167 54.840 0.045 0.000 0.887 71 L CB -0.271 41.811 42.059 0.038 0.000 1.021 71 L HN 0.308 nan 8.230 nan 0.000 0.441 72 Q N 1.945 121.760 119.800 0.025 0.000 2.408 72 Q HA -0.048 4.291 4.340 -0.001 0.000 0.205 72 Q C 1.641 177.651 176.000 0.016 0.000 0.919 72 Q CA 0.637 56.451 55.803 0.018 0.000 0.932 72 Q CB 0.519 29.267 28.738 0.017 0.000 1.058 72 Q HN 0.689 nan 8.270 nan 0.000 0.517 73 R N -1.458 119.052 120.500 0.017 0.000 2.729 73 R HA 0.175 4.514 4.340 -0.001 0.000 0.215 73 R C -0.185 176.112 176.300 -0.005 0.000 0.970 73 R CA -0.221 55.886 56.100 0.011 0.000 1.196 73 R CB -0.032 30.278 30.300 0.016 0.000 1.670 73 R HN -0.011 nan 8.270 nan 0.000 0.575 74 Q N 2.875 122.673 119.800 -0.003 0.000 2.553 74 Q HA 0.140 4.479 4.340 -0.001 0.000 0.221 74 Q C 0.223 176.162 176.000 -0.103 0.000 1.219 74 Q CA 0.174 55.940 55.803 -0.062 0.000 0.955 74 Q CB 1.517 30.249 28.738 -0.009 0.000 1.399 74 Q HN 0.317 nan 8.270 nan 0.000 0.551 75 T N -1.086 113.408 114.554 -0.100 0.000 2.849 75 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 75 T C 1.568 176.192 174.700 -0.126 0.000 1.066 75 T CA 0.826 62.874 62.100 -0.088 0.000 1.130 75 T CB 0.011 68.834 68.868 -0.075 0.000 0.864 75 T HN 0.459 nan 8.240 nan 0.000 0.481 76 L N 0.102 121.185 121.223 -0.233 0.000 2.191 76 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 76 L C 1.356 178.121 176.870 -0.175 0.000 1.103 76 L CA 0.890 55.582 54.840 -0.247 0.000 0.769 76 L CB -0.501 41.349 42.059 -0.348 0.000 0.908 76 L HN 0.419 nan 8.230 nan 0.000 0.438 77 H N -0.727 118.330 119.070 -0.022 0.000 2.517 77 H HA 0.527 5.083 4.556 -0.001 0.000 0.346 77 H C 0.085 175.404 175.328 -0.014 0.000 1.222 77 H CA -0.357 55.681 56.048 -0.017 0.000 1.314 77 H CB 1.627 31.379 29.762 -0.016 0.000 1.609 77 H HN -0.000 nan 8.280 nan 0.000 0.571 78 S N -0.741 115.040 115.700 0.134 0.000 2.625 78 S HA 0.173 4.643 4.470 -0.001 0.000 0.271 78 S C 0.284 174.908 174.600 0.040 0.000 1.161 78 S CA -0.883 57.355 58.200 0.063 0.000 0.820 78 S CB 1.774 64.998 63.200 0.040 0.000 1.137 78 S HN 0.511 nan 8.310 nan 0.000 0.470 79 D N 1.266 121.681 120.400 0.025 0.000 2.133 79 D HA -0.132 4.508 4.640 -0.001 0.000 0.195 79 D C 2.105 178.410 176.300 0.009 0.000 0.997 79 D CA 1.825 55.834 54.000 0.014 0.000 0.840 79 D CB -0.490 40.317 40.800 0.011 0.000 0.947 79 D HN 0.730 nan 8.370 nan 0.000 0.452 80 A N 0.855 123.681 122.820 0.010 0.000 2.070 80 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 80 A C 2.229 179.814 177.584 0.003 0.000 1.159 80 A CA 2.069 54.110 52.037 0.006 0.000 0.656 80 A CB -0.573 18.431 19.000 0.008 0.000 0.800 80 A HN 0.377 nan 8.150 nan 0.000 0.453 81 T N -2.996 111.561 114.554 0.005 0.000 3.086 81 T HA 0.319 4.669 4.350 -0.001 0.000 0.250 81 T C 0.293 174.970 174.700 -0.039 0.000 1.074 81 T CA 0.099 62.193 62.100 -0.010 0.000 0.988 81 T CB -0.628 68.243 68.868 0.004 0.000 0.988 81 T HN -0.012 nan 8.240 nan 0.000 0.530 82 V N 2.098 121.995 119.914 -0.028 0.000 2.617 82 V HA 0.415 4.535 4.120 -0.001 0.000 0.304 82 V C 1.822 177.893 176.094 -0.038 0.000 1.040 82 V CA 1.337 63.614 62.300 -0.039 0.000 1.149 82 V CB -0.286 31.526 31.823 -0.019 0.000 0.914 82 V HN 0.845 nan 8.190 nan 0.000 0.487 83 G N 2.954 111.724 108.800 -0.050 0.000 2.399 83 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 83 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 83 G C 0.445 175.321 174.900 -0.041 0.000 1.096 83 G CA 0.326 45.405 45.100 -0.035 0.000 0.650 83 G HN 0.733 nan 8.290 nan 0.000 0.512 84 Q N 2.413 122.184 119.800 -0.049 0.000 2.432 84 Q HA 0.345 4.685 4.340 -0.001 0.000 0.264 84 Q C -2.022 173.936 176.000 -0.070 0.000 1.035 84 Q CA -0.903 54.873 55.803 -0.046 0.000 0.908 84 Q CB 0.909 29.623 28.738 -0.039 0.000 1.280 84 Q HN 0.332 nan 8.270 nan 0.000 0.455 85 P HA 0.038 nan 4.420 nan 0.000 0.274 85 P C -0.486 176.760 177.300 -0.090 0.000 1.231 85 P CA 0.115 63.182 63.100 -0.054 0.000 0.790 85 P CB 0.657 32.349 31.700 -0.012 0.000 0.951 86 K N 1.027 121.356 120.400 -0.118 0.000 2.097 86 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 86 K C 1.702 178.321 176.600 0.031 0.000 1.050 86 K CA 1.641 57.854 56.287 -0.122 0.000 0.938 86 K CB -0.688 31.751 32.500 -0.102 0.000 0.718 86 K HN 0.357 nan 8.250 nan 0.000 0.442 87 V N -0.613 119.308 119.914 0.012 0.000 2.407 87 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 87 V C 1.733 177.851 176.094 0.041 0.000 1.055 87 V CA 1.649 63.969 62.300 0.033 0.000 1.049 87 V CB -0.564 31.274 31.823 0.024 0.000 0.662 87 V HN 0.219 nan 8.190 nan 0.000 0.455 88 E N 0.835 121.052 120.200 0.027 0.000 2.051 88 E HA -0.102 4.247 4.350 -0.001 0.000 0.189 88 E C 2.449 179.073 176.600 0.041 0.000 0.979 88 E CA 1.187 57.603 56.400 0.027 0.000 0.803 88 E CB -0.244 29.464 29.700 0.013 0.000 0.761 88 E HN 0.633 nan 8.360 nan 0.000 0.451 89 S N 0.659 116.388 115.700 0.048 0.000 2.374 89 S HA -0.227 4.243 4.470 -0.001 0.000 0.227 89 S C 2.074 176.761 174.600 0.146 0.000 1.037 89 S CA 1.410 59.670 58.200 0.100 0.000 1.024 89 S CB -0.168 63.092 63.200 0.099 0.000 0.861 89 S HN 0.321 nan 8.310 nan 0.000 0.456 90 A N 2.390 125.310 122.820 0.168 0.000 1.872 90 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 90 A C 2.269 179.875 177.584 0.036 0.000 1.187 90 A CA 1.367 53.457 52.037 0.088 0.000 0.614 90 A CB -0.827 18.231 19.000 0.096 0.000 0.826 90 A HN 0.536 nan 8.150 nan 0.000 0.442 91 R N 0.224 120.748 120.500 0.041 0.000 2.083 91 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 91 R C 1.363 177.675 176.300 0.020 0.000 1.137 91 R CA 2.236 58.352 56.100 0.027 0.000 0.951 91 R CB -0.801 29.517 30.300 0.029 0.000 0.851 91 R HN 0.468 nan 8.270 nan 0.000 0.434 92 D N 0.290 120.704 120.400 0.023 0.000 2.104 92 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 92 D C 1.775 178.079 176.300 0.006 0.000 0.994 92 D CA 1.829 55.839 54.000 0.015 0.000 0.830 92 D CB -0.379 40.433 40.800 0.020 0.000 0.959 92 D HN 0.380 nan 8.370 nan 0.000 0.452 93 A N 0.531 123.355 122.820 0.006 0.000 1.933 93 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 93 A C 2.424 179.994 177.584 -0.025 0.000 1.175 93 A CA 0.854 52.883 52.037 -0.013 0.000 0.628 93 A CB -0.714 18.270 19.000 -0.026 0.000 0.814 93 A HN 0.208 nan 8.150 nan 0.000 0.444 94 L N -0.949 120.262 121.223 -0.020 0.000 2.093 94 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 94 L C 2.879 179.746 176.870 -0.006 0.000 1.085 94 L CA 1.783 56.611 54.840 -0.020 0.000 0.755 94 L CB -0.468 41.585 42.059 -0.011 0.000 0.904 94 L HN 0.538 nan 8.230 nan 0.000 0.435 95 T N -1.324 113.230 114.554 -0.001 0.000 3.072 95 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 95 T C 1.904 176.595 174.700 -0.014 0.000 1.127 95 T CA 0.895 62.995 62.100 -0.000 0.000 1.107 95 T CB 0.041 68.910 68.868 0.002 0.000 0.910 95 T HN 0.149 nan 8.240 nan 0.000 0.513 96 R N -0.071 120.419 120.500 -0.017 0.000 2.075 96 R HA 0.309 4.649 4.340 -0.001 0.000 0.226 96 R C 2.349 178.634 176.300 -0.025 0.000 1.114 96 R CA 1.065 57.150 56.100 -0.024 0.000 0.972 96 R CB -0.262 30.025 30.300 -0.022 0.000 0.869 96 R HN 0.451 nan 8.270 nan 0.000 0.437 97 I N -0.110 120.447 120.570 -0.022 0.000 2.252 97 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 97 I C 0.327 176.448 176.117 0.006 0.000 1.102 97 I CA 0.841 62.131 61.300 -0.017 0.000 1.385 97 I CB 0.027 38.008 38.000 -0.031 0.000 1.064 97 I HN 0.123 nan 8.210 nan 0.000 0.414 98 N N 0.149 118.858 118.700 0.016 0.000 2.594 98 N HA 0.177 4.917 4.740 -0.001 0.000 0.280 98 N C -2.263 173.258 175.510 0.017 0.000 1.156 98 N CA -1.503 51.574 53.050 0.046 0.000 0.831 98 N CB 1.585 40.147 38.487 0.125 0.000 1.379 98 N HN -0.172 nan 8.380 nan 0.000 0.536 99 P HA 0.041 nan 4.420 nan 0.000 0.245 99 P C 0.506 177.751 177.300 -0.090 0.000 1.212 99 P CA 0.584 63.618 63.100 -0.110 0.000 0.774 99 P CB 0.294 31.881 31.700 -0.188 0.000 0.999 100 H N 0.024 119.118 119.070 0.040 0.000 2.497 100 H HA 0.152 4.708 4.556 -0.001 0.000 0.282 100 H C 1.428 176.798 175.328 0.071 0.000 1.003 100 H CA 0.192 56.274 56.048 0.057 0.000 1.307 100 H CB 0.308 30.116 29.762 0.077 0.000 1.437 100 H HN 0.272 nan 8.280 nan 0.000 0.544 101 I N -0.898 119.786 120.570 0.191 0.000 2.797 101 I HA 0.577 4.746 4.170 -0.001 0.000 0.310 101 I C -0.087 176.082 176.117 0.087 0.000 0.990 101 I CA -1.081 60.296 61.300 0.129 0.000 1.228 101 I CB 1.382 39.450 38.000 0.114 0.000 1.406 101 I HN -0.159 nan 8.210 nan 0.000 0.534 102 A N 6.360 129.223 122.820 0.072 0.000 2.258 102 A HA 0.709 5.028 4.320 -0.001 0.000 0.316 102 A C -0.460 177.157 177.584 0.055 0.000 1.279 102 A CA -0.587 51.485 52.037 0.057 0.000 0.876 102 A CB 0.139 19.169 19.000 0.050 0.000 1.170 102 A HN 0.676 nan 8.150 nan 0.000 0.520 103 I N 2.271 122.870 120.570 0.048 0.000 2.354 103 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 103 I C -0.226 175.919 176.117 0.046 0.000 0.989 103 I CA -0.192 61.136 61.300 0.047 0.000 1.188 103 I CB 2.188 40.212 38.000 0.039 0.000 1.342 103 I HN 0.498 nan 8.210 nan 0.000 0.457 104 T N 7.025 121.612 114.554 0.054 0.000 2.833 104 T HA 0.406 4.756 4.350 -0.001 0.000 0.297 104 T C -2.617 172.115 174.700 0.053 0.000 1.015 104 T CA -1.359 60.773 62.100 0.053 0.000 0.963 104 T CB 1.539 70.447 68.868 0.067 0.000 0.955 104 T HN 0.320 nan 8.240 nan 0.000 0.449 105 P HA 0.552 nan 4.420 nan 0.000 0.290 105 P C -1.049 176.277 177.300 0.043 0.000 1.275 105 P CA -0.740 62.384 63.100 0.040 0.000 0.841 105 P CB 1.320 33.041 31.700 0.034 0.000 1.042 106 V N 2.575 122.515 119.914 0.043 0.000 2.454 106 V HA 0.188 4.307 4.120 -0.001 0.000 0.267 106 V C 0.237 176.363 176.094 0.053 0.000 0.993 106 V CA -0.613 61.716 62.300 0.049 0.000 0.836 106 V CB 0.653 32.510 31.823 0.056 0.000 1.055 106 V HN 0.512 nan 8.190 nan 0.000 0.452 107 N N 3.905 122.636 118.700 0.052 0.000 2.454 107 N HA 0.494 5.233 4.740 -0.001 0.000 0.285 107 N C -0.100 175.464 175.510 0.091 0.000 1.233 107 N CA 0.829 53.918 53.050 0.064 0.000 1.036 107 N CB 0.548 39.065 38.487 0.051 0.000 1.423 107 N HN 0.905 nan 8.380 nan 0.000 0.495 108 A N 1.957 124.855 122.820 0.130 0.000 2.467 108 A HA 0.562 4.882 4.320 -0.001 0.000 0.301 108 A C -1.920 175.791 177.584 0.211 0.000 1.126 108 A CA -0.677 51.444 52.037 0.140 0.000 0.632 108 A CB 0.571 19.621 19.000 0.084 0.000 1.331 108 A HN 0.341 nan 8.150 nan 0.000 0.482 109 L N 1.278 122.576 121.223 0.125 0.000 2.470 109 L HA 0.539 4.879 4.340 -0.001 0.000 0.253 109 L C -0.975 175.926 176.870 0.052 0.000 1.163 109 L CA -0.129 54.775 54.840 0.106 0.000 0.932 109 L CB 0.091 42.101 42.059 -0.082 0.000 1.213 109 L HN 0.606 nan 8.230 nan 0.000 0.485 110 L N 1.461 122.726 121.223 0.069 0.000 2.473 110 L HA 0.325 4.664 4.340 -0.001 0.000 0.268 110 L C 0.421 177.312 176.870 0.035 0.000 1.215 110 L CA -0.479 54.389 54.840 0.046 0.000 0.823 110 L CB 0.180 42.269 42.059 0.051 0.000 1.099 110 L HN 0.549 nan 8.230 nan 0.000 0.483 111 D N -1.026 119.389 120.400 0.024 0.000 2.564 111 D HA 0.138 4.778 4.640 -0.001 0.000 0.273 111 D C 0.217 176.530 176.300 0.022 0.000 1.192 111 D CA -0.562 53.449 54.000 0.018 0.000 1.080 111 D CB 0.471 41.277 40.800 0.009 0.000 1.160 111 D HN 0.503 nan 8.370 nan 0.000 0.607 112 D N -0.707 119.703 120.400 0.018 0.000 2.104 112 D HA -0.110 4.529 4.640 -0.001 0.000 0.194 112 D C 2.000 178.311 176.300 0.019 0.000 0.994 112 D CA 2.427 56.439 54.000 0.019 0.000 0.830 112 D CB -0.299 40.510 40.800 0.014 0.000 0.959 112 D HN 0.472 nan 8.370 nan 0.000 0.452 113 A N 0.904 123.733 122.820 0.016 0.000 1.908 113 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 113 A C 1.965 179.562 177.584 0.021 0.000 1.181 113 A CA 1.731 53.777 52.037 0.015 0.000 0.627 113 A CB -0.580 18.427 19.000 0.012 0.000 0.818 113 A HN 0.267 nan 8.150 nan 0.000 0.445 114 E N -0.138 120.077 120.200 0.024 0.000 2.112 114 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 114 E C 1.987 178.611 176.600 0.039 0.000 0.979 114 E CA 0.798 57.217 56.400 0.031 0.000 0.814 114 E CB -0.305 29.414 29.700 0.031 0.000 0.762 114 E HN 0.617 nan 8.360 nan 0.000 0.460 115 L N 1.153 122.399 121.223 0.038 0.000 1.994 115 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 115 L C 2.761 179.658 176.870 0.045 0.000 1.071 115 L CA 1.132 55.998 54.840 0.043 0.000 0.745 115 L CB -0.731 41.352 42.059 0.040 0.000 0.892 115 L HN 0.145 nan 8.230 nan 0.000 0.431 116 A N 0.272 123.113 122.820 0.035 0.000 1.903 116 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 116 A C 2.511 180.117 177.584 0.036 0.000 1.191 116 A CA 2.358 54.413 52.037 0.030 0.000 0.638 116 A CB -0.855 18.157 19.000 0.019 0.000 0.823 116 A HN 0.469 nan 8.150 nan 0.000 0.451 117 A N -1.094 121.748 122.820 0.037 0.000 1.898 117 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 117 A C 2.138 179.759 177.584 0.063 0.000 1.181 117 A CA 1.696 53.757 52.037 0.039 0.000 0.620 117 A CB -0.570 18.449 19.000 0.032 0.000 0.819 117 A HN 0.616 nan 8.150 nan 0.000 0.442 118 L N 0.097 121.371 121.223 0.085 0.000 2.017 118 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 118 L C 2.292 179.299 176.870 0.228 0.000 1.073 118 L CA 1.691 56.620 54.840 0.148 0.000 0.745 118 L CB -0.452 41.681 42.059 0.124 0.000 0.894 118 L HN 0.451 nan 8.230 nan 0.000 0.432 119 I N -0.426 120.229 120.570 0.143 0.000 2.127 119 I HA -0.332 3.838 4.170 -0.001 0.000 0.241 119 I C 2.418 178.632 176.117 0.162 0.000 1.075 119 I CA 1.365 62.749 61.300 0.140 0.000 1.334 119 I CB -0.674 37.372 38.000 0.077 0.000 1.040 119 I HN 0.334 nan 8.210 nan 0.000 0.405 120 A N -0.130 122.749 122.820 0.099 0.000 2.234 120 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 120 A C 1.979 179.598 177.584 0.059 0.000 1.167 120 A CA 1.427 53.501 52.037 0.062 0.000 0.698 120 A CB -0.591 18.426 19.000 0.029 0.000 0.779 120 A HN 0.491 nan 8.150 nan 0.000 0.475 121 E N -1.412 118.841 120.200 0.088 0.000 2.474 121 E HA 0.109 4.459 4.350 -0.001 0.000 0.195 121 E C -0.287 176.203 176.600 -0.183 0.000 1.039 121 E CA -0.040 56.329 56.400 -0.052 0.000 0.881 121 E CB 0.185 29.816 29.700 -0.116 0.000 0.970 121 E HN 0.827 nan 8.360 nan 0.000 0.486 122 H N -1.472 117.615 119.070 0.029 0.000 2.824 122 H HA 0.244 4.800 4.556 -0.001 0.000 0.345 122 H C 0.072 175.422 175.328 0.037 0.000 1.252 122 H CA -0.754 55.314 56.048 0.034 0.000 1.246 122 H CB 1.091 30.877 29.762 0.039 0.000 1.908 122 H HN -0.118 nan 8.280 nan 0.000 0.601 123 D N -0.043 120.469 120.400 0.187 0.000 2.389 123 D HA 0.132 4.772 4.640 -0.001 0.000 0.206 123 D C -0.232 176.136 176.300 0.113 0.000 1.055 123 D CA 0.504 54.574 54.000 0.117 0.000 0.856 123 D CB 1.372 42.223 40.800 0.085 0.000 0.957 123 D HN 0.102 nan 8.370 nan 0.000 0.509 124 L N 0.601 121.898 121.223 0.123 0.000 2.643 124 L HA 0.258 4.598 4.340 -0.001 0.000 0.256 124 L C -1.983 174.923 176.870 0.060 0.000 0.931 124 L CA -0.582 54.313 54.840 0.093 0.000 0.895 124 L CB 2.288 44.393 42.059 0.076 0.000 1.430 124 L HN -0.354 nan 8.230 nan 0.000 0.419 125 V N 4.050 124.000 119.914 0.060 0.000 2.769 125 V HA 0.585 4.704 4.120 -0.001 0.000 0.312 125 V C -0.875 175.243 176.094 0.040 0.000 1.061 125 V CA -0.660 61.653 62.300 0.022 0.000 0.931 125 V CB 1.973 33.815 31.823 0.032 0.000 1.010 125 V HN 0.516 nan 8.190 nan 0.000 0.433 126 L N 2.747 123.982 121.223 0.019 0.000 2.319 126 L HA 0.479 4.819 4.340 -0.001 0.000 0.281 126 L C -0.405 176.486 176.870 0.035 0.000 1.005 126 L CA -0.105 54.754 54.840 0.031 0.000 0.828 126 L CB 1.455 43.527 42.059 0.021 0.000 1.227 126 L HN 0.679 nan 8.230 nan 0.000 0.415 127 D N 2.707 123.141 120.400 0.056 0.000 2.374 127 D HA 0.129 4.768 4.640 -0.001 0.000 0.240 127 D C -0.208 176.120 176.300 0.046 0.000 1.229 127 D CA 0.047 54.083 54.000 0.060 0.000 0.895 127 D CB 0.554 41.408 40.800 0.089 0.000 1.046 127 D HN 0.490 nan 8.370 nan 0.000 0.498 128 C N 3.788 123.107 119.300 0.032 0.000 2.741 128 C HA 0.255 4.715 4.460 -0.001 0.000 0.267 128 C C 0.861 175.861 174.990 0.017 0.000 1.549 128 C CA -0.299 58.733 59.018 0.024 0.000 1.772 128 C CB -1.480 26.268 27.740 0.014 0.000 2.962 128 C HN 0.707 nan 8.230 nan 0.000 0.514 129 T N -1.853 112.717 114.554 0.026 0.000 2.852 129 T HA 0.436 4.786 4.350 -0.001 0.000 0.281 129 T C 0.363 175.081 174.700 0.031 0.000 0.993 129 T CA 0.059 62.174 62.100 0.025 0.000 0.933 129 T CB 1.086 69.978 68.868 0.040 0.000 1.187 129 T HN 0.313 nan 8.240 nan 0.000 0.559 130 D N -1.322 119.099 120.400 0.035 0.000 2.540 130 D HA 0.129 4.769 4.640 -0.001 0.000 0.229 130 D C -0.116 176.210 176.300 0.043 0.000 1.250 130 D CA -0.565 53.457 54.000 0.036 0.000 0.817 130 D CB -0.318 40.501 40.800 0.031 0.000 1.060 130 D HN 0.701 nan 8.370 nan 0.000 0.508 131 N N -0.353 118.377 118.700 0.049 0.000 2.324 131 N HA 0.060 4.800 4.740 -0.001 0.000 0.285 131 N C 0.093 175.630 175.510 0.044 0.000 1.076 131 N CA -0.680 52.398 53.050 0.047 0.000 0.864 131 N CB 2.411 40.931 38.487 0.055 0.000 1.632 131 N HN -0.197 nan 8.380 nan 0.000 0.478 132 V N 1.860 121.795 119.914 0.035 0.000 2.828 132 V HA -0.226 3.893 4.120 -0.001 0.000 0.260 132 V C 2.411 178.521 176.094 0.027 0.000 1.101 132 V CA 2.486 64.804 62.300 0.030 0.000 1.123 132 V CB -0.914 30.922 31.823 0.022 0.000 0.704 132 V HN 0.844 nan 8.190 nan 0.000 0.493 133 A N -0.372 122.466 122.820 0.030 0.000 1.851 133 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 133 A C 2.301 179.905 177.584 0.034 0.000 1.195 133 A CA 2.460 54.514 52.037 0.028 0.000 0.622 133 A CB -0.796 18.223 19.000 0.031 0.000 0.831 133 A HN 0.409 nan 8.150 nan 0.000 0.444 134 V N 0.114 120.057 119.914 0.048 0.000 2.307 134 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 134 V C 2.530 178.652 176.094 0.048 0.000 1.045 134 V CA 2.060 64.393 62.300 0.055 0.000 1.024 134 V CB -1.056 30.811 31.823 0.073 0.000 0.651 134 V HN 0.500 nan 8.190 nan 0.000 0.449 135 R N 0.562 121.090 120.500 0.047 0.000 2.139 135 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 135 R C 2.190 178.510 176.300 0.033 0.000 1.145 135 R CA 1.722 57.851 56.100 0.048 0.000 0.976 135 R CB -0.506 29.824 30.300 0.050 0.000 0.866 135 R HN 0.520 nan 8.270 nan 0.000 0.449 136 N N 0.758 119.470 118.700 0.021 0.000 2.171 136 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 136 N C 1.737 177.252 175.510 0.008 0.000 1.021 136 N CA 1.075 54.127 53.050 0.003 0.000 0.854 136 N CB -0.107 38.379 38.487 -0.002 0.000 0.994 136 N HN 0.327 nan 8.380 nan 0.000 0.426 137 Q N 0.506 120.318 119.800 0.020 0.000 2.061 137 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 137 Q C 2.165 178.185 176.000 0.033 0.000 0.984 137 Q CA 1.033 56.851 55.803 0.025 0.000 0.846 137 Q CB -0.204 28.553 28.738 0.031 0.000 0.902 137 Q HN 0.337 nan 8.270 nan 0.000 0.421 138 L N 0.840 122.089 121.223 0.043 0.000 1.971 138 L HA -0.258 4.081 4.340 -0.001 0.000 0.215 138 L C 2.405 179.319 176.870 0.074 0.000 1.072 138 L CA 1.145 56.021 54.840 0.060 0.000 0.758 138 L CB -0.666 41.435 42.059 0.070 0.000 0.889 138 L HN 0.356 nan 8.230 nan 0.000 0.433 139 N N 0.119 118.853 118.700 0.056 0.000 2.205 139 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 139 N C 1.654 177.183 175.510 0.033 0.000 1.015 139 N CA 1.617 54.697 53.050 0.049 0.000 0.862 139 N CB 0.024 38.472 38.487 -0.064 0.000 0.986 139 N HN 0.365 nan 8.380 nan 0.000 0.429 140 A N 0.052 122.881 122.820 0.014 0.000 1.832 140 A HA 0.058 4.377 4.320 -0.001 0.000 0.214 140 A C 2.388 180.001 177.584 0.048 0.000 1.200 140 A CA 1.874 53.926 52.037 0.026 0.000 0.610 140 A CB -1.461 17.549 19.000 0.016 0.000 0.842 140 A HN 0.382 nan 8.150 nan 0.000 0.444 141 G N -0.924 107.896 108.800 0.033 0.000 2.440 141 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 141 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 141 G C 1.612 176.510 174.900 -0.003 0.000 1.154 141 G CA 1.363 46.474 45.100 0.019 0.000 0.767 141 G HN 0.527 nan 8.290 nan 0.000 0.552 142 C N -0.259 119.060 119.300 0.032 0.000 2.413 142 C HA -0.024 4.436 4.460 -0.001 0.000 0.276 142 C C 2.448 177.300 174.990 -0.230 0.000 1.248 142 C CA 0.822 59.873 59.018 0.055 0.000 1.742 142 C CB -1.140 26.774 27.740 0.291 0.000 2.017 142 C HN 0.505 nan 8.230 nan 0.000 0.481 143 F N 2.226 121.770 119.950 -0.677 0.000 2.146 143 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 143 F C 2.258 177.784 175.800 -0.457 0.000 1.096 143 F CA 1.391 58.745 58.000 -1.077 0.000 1.275 143 F CB -0.617 37.898 39.000 -0.808 0.000 1.008 143 F HN 0.138 nan 8.300 nan 0.000 0.480 144 A N 0.647 123.229 122.820 -0.396 0.000 1.877 144 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 144 A C 2.343 179.743 177.584 -0.308 0.000 1.186 144 A CA 1.897 53.709 52.037 -0.374 0.000 0.620 144 A CB -1.582 17.343 19.000 -0.125 0.000 0.822 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 A N -2.227 120.476 122.820 -0.194 0.000 2.169 145 A HA 0.305 4.625 4.320 -0.001 0.000 0.212 145 A C 1.040 178.555 177.584 -0.115 0.000 1.153 145 A CA 1.095 53.062 52.037 -0.118 0.000 0.756 145 A CB -0.210 18.767 19.000 -0.037 0.000 0.813 145 A HN 0.452 nan 8.150 nan 0.000 0.471 146 K N -1.282 119.010 120.400 -0.180 0.000 3.353 146 K HA -0.100 4.220 4.320 -0.001 0.000 0.272 146 K C -1.024 175.631 176.600 0.092 0.000 1.071 146 K CA 0.613 56.860 56.287 -0.067 0.000 0.789 146 K CB -1.905 30.554 32.500 -0.069 0.000 1.325 146 K HN 0.196 nan 8.250 nan 0.000 0.464 147 V N 1.572 121.578 119.914 0.152 0.000 2.417 147 V HA 0.374 4.494 4.120 -0.001 0.000 0.291 147 V C -1.961 174.310 176.094 0.294 0.000 1.024 147 V CA -2.026 60.384 62.300 0.184 0.000 0.861 147 V CB 1.822 33.727 31.823 0.136 0.000 0.985 147 V HN 0.140 nan 8.190 nan 0.000 0.436 148 P HA 0.058 nan 4.420 nan 0.000 0.264 148 P C -0.894 176.507 177.300 0.169 0.000 1.179 148 P CA -0.015 63.186 63.100 0.168 0.000 0.763 148 P CB 0.404 32.162 31.700 0.097 0.000 0.806 149 L N 5.019 126.332 121.223 0.151 0.000 2.349 149 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 149 L C -1.048 175.894 176.870 0.120 0.000 0.996 149 L CA -0.458 54.495 54.840 0.188 0.000 0.825 149 L CB 1.829 44.081 42.059 0.321 0.000 1.243 149 L HN 0.025 nan 8.230 nan 0.000 0.412 150 V N 3.969 123.929 119.914 0.076 0.000 2.294 150 V HA 0.474 4.594 4.120 -0.001 0.000 0.272 150 V C 0.298 176.422 176.094 0.049 0.000 1.027 150 V CA -0.329 61.983 62.300 0.020 0.000 0.823 150 V CB 0.804 32.633 31.823 0.009 0.000 1.030 150 V HN 0.817 nan 8.190 nan 0.000 0.457 151 S N 3.662 119.395 115.700 0.054 0.000 2.475 151 S HA 0.880 5.349 4.470 -0.001 0.000 0.298 151 S C 0.110 174.739 174.600 0.049 0.000 1.119 151 S CA 0.037 58.292 58.200 0.093 0.000 1.085 151 S CB 1.393 64.719 63.200 0.210 0.000 1.028 151 S HN 0.997 nan 8.310 nan 0.000 0.489 152 G N 1.477 110.310 108.800 0.054 0.000 2.672 152 G HA2 0.826 4.786 3.960 -0.001 0.000 0.292 152 G HA3 0.826 4.786 3.960 -0.001 0.000 0.292 152 G C -1.388 173.542 174.900 0.050 0.000 1.375 152 G CA -0.252 44.874 45.100 0.044 0.000 0.890 152 G HN 1.128 nan 8.290 nan 0.000 0.476 153 A N -0.975 121.874 122.820 0.049 0.000 2.606 153 A HA 1.062 5.381 4.320 -0.001 0.000 0.293 153 A C -0.712 176.899 177.584 0.045 0.000 1.082 153 A CA -0.028 52.036 52.037 0.045 0.000 0.685 153 A CB 1.558 20.584 19.000 0.044 0.000 1.284 153 A HN 2.512 nan 8.150 nan 0.000 0.408 154 A N 0.163 123.006 122.820 0.038 0.000 2.589 154 A HA 0.840 5.159 4.320 -0.001 0.000 0.296 154 A C -1.301 176.295 177.584 0.020 0.000 1.062 154 A CA -0.050 52.007 52.037 0.034 0.000 0.686 154 A CB 0.931 19.962 19.000 0.050 0.000 1.282 154 A HN 2.145 nan 8.150 nan 0.000 0.404 155 I N 0.802 121.376 120.570 0.007 0.000 2.828 155 I HA 0.548 4.718 4.170 -0.001 0.000 0.295 155 I C 0.577 176.685 176.117 -0.016 0.000 1.459 155 I CA -0.325 60.975 61.300 0.000 0.000 1.015 155 I CB 1.708 39.709 38.000 0.002 0.000 1.345 155 I HN 1.071 nan 8.210 nan 0.000 0.449 156 R N 3.363 123.853 120.500 -0.015 0.000 3.937 156 R HA -0.235 4.104 4.340 -0.001 0.000 0.317 156 R C 0.066 176.339 176.300 -0.044 0.000 0.307 156 R CA 2.463 58.546 56.100 -0.027 0.000 1.084 156 R CB -0.970 29.310 30.300 -0.033 0.000 0.948 156 R HN 0.616 nan 8.270 nan 0.000 0.579 157 M N 0.747 120.302 119.600 -0.076 0.000 3.017 157 M HA 0.290 4.769 4.480 -0.001 0.000 0.423 157 M C -0.883 175.298 176.300 -0.200 0.000 1.395 157 M CA 0.227 55.451 55.300 -0.127 0.000 0.816 157 M CB 1.074 33.594 32.600 -0.134 0.000 1.440 157 M HN 0.336 nan 8.290 nan 0.000 0.506 158 E N 0.043 120.162 120.200 -0.136 0.000 2.292 158 E HA 0.689 5.039 4.350 -0.001 0.000 0.272 158 E C -1.043 175.528 176.600 -0.048 0.000 0.881 158 E CA -0.294 56.021 56.400 -0.142 0.000 0.754 158 E CB 2.877 32.515 29.700 -0.103 0.000 1.201 158 E HN 0.387 nan 8.360 nan 0.000 0.425 159 G N 2.291 111.088 108.800 -0.005 0.000 2.658 159 G HA2 0.591 4.550 3.960 -0.001 0.000 0.292 159 G HA3 0.591 4.550 3.960 -0.001 0.000 0.292 159 G C -1.252 173.697 174.900 0.081 0.000 1.320 159 G CA -0.328 44.821 45.100 0.083 0.000 0.933 159 G HN 0.445 nan 8.290 nan 0.000 0.476 160 Q N -0.787 119.058 119.800 0.075 0.000 2.435 160 Q HA 0.572 4.912 4.340 -0.001 0.000 0.282 160 Q C -1.693 174.335 176.000 0.048 0.000 1.020 160 Q CA -0.720 55.119 55.803 0.059 0.000 0.820 160 Q CB 3.164 31.928 28.738 0.042 0.000 1.436 160 Q HN 0.465 nan 8.270 nan 0.000 0.395 161 I N 1.108 121.694 120.570 0.026 0.000 2.692 161 I HA 0.612 4.782 4.170 -0.001 0.000 0.293 161 I C -1.628 174.450 176.117 -0.064 0.000 1.200 161 I CA -0.038 61.258 61.300 -0.007 0.000 1.036 161 I CB 2.414 40.413 38.000 -0.002 0.000 1.258 161 I HN 0.688 nan 8.210 nan 0.000 0.421 162 T N 5.718 120.194 114.554 -0.130 0.000 2.923 162 T HA 0.571 4.921 4.350 -0.001 0.000 0.311 162 T C -1.068 173.350 174.700 -0.470 0.000 1.183 162 T CA -0.379 61.534 62.100 -0.312 0.000 1.020 162 T CB 2.479 71.112 68.868 -0.391 0.000 1.165 162 T HN 0.278 nan 8.240 nan 0.000 0.482 163 V N 2.639 122.195 119.914 -0.597 0.000 2.581 163 V HA 0.643 4.763 4.120 -0.001 0.000 0.303 163 V C -1.231 174.364 176.094 -0.831 0.000 1.041 163 V CA -0.786 61.194 62.300 -0.534 0.000 0.907 163 V CB 1.398 33.060 31.823 -0.267 0.000 0.994 163 V HN 0.860 nan 8.190 nan 0.000 0.442 164 F N 2.013 121.838 119.950 -0.209 0.000 2.513 164 F HA 0.319 4.845 4.527 -0.000 0.000 0.358 164 F C 1.268 176.753 175.800 -0.525 0.000 1.118 164 F CA -0.597 57.133 58.000 -0.449 0.000 1.037 164 F CB 1.961 40.550 39.000 -0.684 0.000 1.276 164 F HN 0.612 nan 8.300 nan 0.000 0.446 165 T N -1.031 113.427 114.554 -0.160 0.000 3.054 165 T HA 0.158 4.508 4.350 -0.001 0.000 0.259 165 T C 0.285 175.037 174.700 0.086 0.000 1.092 165 T CA 0.331 62.412 62.100 -0.033 0.000 1.121 165 T CB -0.321 68.554 68.868 0.011 0.000 0.912 165 T HN 0.511 nan 8.240 nan 0.000 0.489 190 A N -0.150 122.673 122.820 0.005 0.000 2.324 190 A HA 0.857 5.177 4.320 -0.001 0.000 0.330 190 A C 0.910 178.495 177.584 0.001 0.000 1.165 190 A CA 0.302 52.340 52.037 0.001 0.000 0.813 190 A CB 0.883 19.883 19.000 -0.001 0.000 1.197 190 A HN 1.756 nan 8.150 nan 0.000 0.484 191 G N -0.655 108.144 108.800 -0.002 0.000 2.479 191 G HA2 0.484 4.444 3.960 -0.001 0.000 0.275 191 G HA3 0.484 4.444 3.960 -0.001 0.000 0.275 191 G C -0.319 174.580 174.900 -0.000 0.000 1.421 191 G CA 0.424 45.524 45.100 -0.000 0.000 1.059 191 G HN 1.926 nan 8.290 nan 0.000 0.535 192 V N -0.680 119.235 119.914 0.001 0.000 2.818 192 V HA 0.385 4.504 4.120 -0.001 0.000 0.283 192 V C -0.829 175.269 176.094 0.007 0.000 1.366 192 V CA -0.835 61.467 62.300 0.003 0.000 0.934 192 V CB 1.569 33.398 31.823 0.009 0.000 1.100 192 V HN 0.885 nan 8.190 nan 0.000 0.447 193 M N 6.681 126.284 119.600 0.004 0.000 2.269 193 M HA 0.529 5.008 4.480 -0.001 0.000 0.350 193 M C 1.350 177.664 176.300 0.024 0.000 1.429 193 M CA 1.380 56.686 55.300 0.010 0.000 1.063 193 M CB 0.993 33.596 32.600 0.005 0.000 1.841 193 M HN 1.096 nan 8.290 nan 0.000 0.455 194 A N 7.666 130.501 122.820 0.024 0.000 1.869 194 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 194 A C -0.621 176.987 177.584 0.040 0.000 1.203 194 A CA 1.941 53.994 52.037 0.028 0.000 0.638 194 A CB -2.381 16.632 19.000 0.022 0.000 0.831 194 A HN 0.848 nan 8.150 nan 0.000 0.450 195 P HA -0.117 nan 4.420 nan 0.000 0.223 195 P C 1.445 178.801 177.300 0.093 0.000 1.144 195 P CA 0.952 64.090 63.100 0.064 0.000 0.783 195 P CB -0.186 31.553 31.700 0.065 0.000 0.771 196 L N -0.920 120.363 121.223 0.100 0.000 2.141 196 L HA -0.026 4.313 4.340 -0.001 0.000 0.209 196 L C 2.264 179.208 176.870 0.123 0.000 1.094 196 L CA 1.408 56.339 54.840 0.151 0.000 0.763 196 L CB -0.926 41.193 42.059 0.100 0.000 0.908 196 L HN -0.224 nan 8.230 nan 0.000 0.437 197 I N -0.294 120.323 120.570 0.079 0.000 2.676 197 I HA -0.107 4.063 4.170 -0.001 0.000 0.259 197 I C 2.201 178.356 176.117 0.063 0.000 1.194 197 I CA 1.294 62.631 61.300 0.062 0.000 1.473 197 I CB -0.432 37.593 38.000 0.041 0.000 1.096 197 I HN 0.350 nan 8.210 nan 0.000 0.443 198 G N -0.709 108.132 108.800 0.068 0.000 2.408 198 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.215 198 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.215 198 G C 1.645 176.577 174.900 0.054 0.000 1.156 198 G CA 0.767 45.911 45.100 0.073 0.000 0.793 198 G HN 0.253 nan 8.290 nan 0.000 0.535 199 V N 1.679 121.616 119.914 0.039 0.000 2.237 199 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 199 V C 2.760 178.845 176.094 -0.014 0.000 1.046 199 V CA 1.248 63.531 62.300 -0.028 0.000 1.007 199 V CB -0.373 31.386 31.823 -0.106 0.000 0.638 199 V HN 0.239 nan 8.190 nan 0.000 0.445 200 I N 0.948 121.541 120.570 0.040 0.000 2.252 200 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 200 I C 2.639 178.777 176.117 0.035 0.000 1.102 200 I CA 1.946 63.274 61.300 0.048 0.000 1.385 200 I CB -1.906 36.142 38.000 0.080 0.000 1.064 200 I HN 0.404 nan 8.210 nan 0.000 0.414 201 G N 0.191 109.019 108.800 0.047 0.000 2.446 201 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 201 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 201 G C 1.793 176.730 174.900 0.061 0.000 1.168 201 G CA 0.975 46.108 45.100 0.055 0.000 0.771 201 G HN 0.385 nan 8.290 nan 0.000 0.551 202 S N 0.247 115.980 115.700 0.054 0.000 2.447 202 S HA 0.067 4.536 4.470 -0.001 0.000 0.233 202 S C 2.249 176.815 174.600 -0.056 0.000 1.006 202 S CA 0.380 58.577 58.200 -0.006 0.000 0.957 202 S CB -0.140 62.990 63.200 -0.116 0.000 0.773 202 S HN 0.304 nan 8.310 nan 0.000 0.507 203 L N 1.233 122.431 121.223 -0.042 0.000 2.017 203 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 203 L C 2.754 179.604 176.870 -0.033 0.000 1.073 203 L CA 1.314 56.123 54.840 -0.052 0.000 0.745 203 L CB -0.582 41.455 42.059 -0.036 0.000 0.894 203 L HN 0.376 nan 8.230 nan 0.000 0.432 204 Q N -0.271 119.524 119.800 -0.008 0.000 2.014 204 Q HA -0.261 4.078 4.340 -0.001 0.000 0.207 204 Q C 2.364 178.366 176.000 0.004 0.000 0.993 204 Q CA 1.871 57.674 55.803 0.001 0.000 0.850 204 Q CB -0.417 28.332 28.738 0.018 0.000 0.916 204 Q HN 0.564 nan 8.270 nan 0.000 0.417 205 A N 0.669 123.502 122.820 0.021 0.000 2.032 205 A HA -0.256 4.063 4.320 -0.001 0.000 0.221 205 A C 2.007 179.592 177.584 0.001 0.000 1.165 205 A CA 1.807 53.865 52.037 0.034 0.000 0.645 205 A CB -0.483 18.572 19.000 0.091 0.000 0.807 205 A HN 0.377 nan 8.150 nan 0.000 0.453 206 M N -0.315 119.266 119.600 -0.033 0.000 2.064 206 M HA -0.057 4.422 4.480 -0.001 0.000 0.260 206 M C 1.713 177.998 176.300 -0.025 0.000 1.073 206 M CA 1.928 57.198 55.300 -0.051 0.000 1.124 206 M CB -0.648 31.903 32.600 -0.082 0.000 1.326 206 M HN 0.335 nan 8.290 nan 0.000 0.410 207 E N 0.368 120.552 120.200 -0.028 0.000 2.160 207 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 207 E C 2.052 178.653 176.600 0.001 0.000 0.991 207 E CA 1.483 57.870 56.400 -0.022 0.000 0.810 207 E CB -0.731 28.946 29.700 -0.039 0.000 0.742 207 E HN 0.639 nan 8.360 nan 0.000 0.466 208 A N 1.076 123.902 122.820 0.010 0.000 1.877 208 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 208 A C 2.349 179.958 177.584 0.043 0.000 1.186 208 A CA 1.167 53.221 52.037 0.027 0.000 0.620 208 A CB -0.648 18.370 19.000 0.031 0.000 0.822 208 A HN 0.187 nan 8.150 nan 0.000 0.443 209 I N -0.463 120.131 120.570 0.041 0.000 2.286 209 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 209 I C 2.452 178.637 176.117 0.112 0.000 1.115 209 I CA 1.279 62.619 61.300 0.066 0.000 1.392 209 I CB -0.159 37.856 38.000 0.025 0.000 1.065 209 I HN 0.291 nan 8.210 nan 0.000 0.418 210 K N -0.025 120.430 120.400 0.092 0.000 2.032 210 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 210 K C 2.159 178.823 176.600 0.107 0.000 1.048 210 K CA 1.370 57.730 56.287 0.120 0.000 0.927 210 K CB -0.214 32.317 32.500 0.052 0.000 0.712 210 K HN 0.235 nan 8.250 nan 0.000 0.441 211 M N 0.930 120.570 119.600 0.067 0.000 2.067 211 M HA -0.115 4.365 4.480 -0.001 0.000 0.260 211 M C 2.348 178.690 176.300 0.069 0.000 1.069 211 M CA 1.420 56.754 55.300 0.057 0.000 1.117 211 M CB -0.928 31.697 32.600 0.041 0.000 1.334 211 M HN 0.143 nan 8.290 nan 0.000 0.407 212 L N -0.612 120.655 121.223 0.072 0.000 2.081 212 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 212 L C 2.055 178.961 176.870 0.061 0.000 1.080 212 L CA 1.374 56.252 54.840 0.064 0.000 0.754 212 L CB -0.670 41.427 42.059 0.064 0.000 0.893 212 L HN 0.299 nan 8.230 nan 0.000 0.433 213 A N -1.322 121.558 122.820 0.099 0.000 2.431 213 A HA 0.412 4.731 4.320 -0.001 0.000 0.239 213 A C 1.489 179.131 177.584 0.095 0.000 1.230 213 A CA 0.495 52.573 52.037 0.068 0.000 0.928 213 A CB 0.202 19.260 19.000 0.096 0.000 1.006 213 A HN 0.430 nan 8.150 nan 0.000 0.520 214 G N -1.094 107.775 108.800 0.116 0.000 2.249 214 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.273 214 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.273 214 G C -0.147 174.867 174.900 0.191 0.000 1.036 214 G CA 0.624 45.792 45.100 0.113 0.000 0.824 214 G HN 0.697 nan 8.290 nan 0.000 0.504 215 Y N 0.817 121.164 120.300 0.077 0.000 2.323 215 Y HA 0.526 5.076 4.550 -0.001 0.000 0.331 215 Y C 1.017 176.942 175.900 0.042 0.000 1.092 215 Y CA 0.359 58.515 58.100 0.093 0.000 1.150 215 Y CB 1.259 39.830 38.460 0.186 0.000 1.200 215 Y HN 1.384 nan 8.280 nan 0.000 0.472 216 G N 4.605 113.240 108.800 -0.275 0.000 2.749 216 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 216 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 216 G C -0.942 173.896 174.900 -0.103 0.000 1.364 216 G CA -0.119 44.831 45.100 -0.250 0.000 0.888 216 G HN 0.865 nan 8.290 nan 0.000 0.566 217 K N 0.842 121.183 120.400 -0.098 0.000 2.307 217 K HA 0.577 4.897 4.320 -0.001 0.000 0.263 217 K C -2.226 174.338 176.600 -0.059 0.000 0.973 217 K CA -1.767 54.481 56.287 -0.064 0.000 0.846 217 K CB 1.378 33.839 32.500 -0.065 0.000 1.100 217 K HN 0.325 nan 8.250 nan 0.000 0.438 218 P HA 0.056 nan 4.420 nan 0.000 0.272 218 P C -0.778 176.480 177.300 -0.070 0.000 1.240 218 P CA -0.276 62.792 63.100 -0.053 0.000 0.791 218 P CB 0.833 32.507 31.700 -0.044 0.000 0.978 219 A N 0.645 123.411 122.820 -0.089 0.000 2.797 219 A HA 0.300 4.620 4.320 -0.001 0.000 0.287 219 A C 0.607 178.103 177.584 -0.146 0.000 1.369 219 A CA -0.142 51.833 52.037 -0.103 0.000 0.968 219 A CB -1.254 17.685 19.000 -0.101 0.000 1.069 219 A HN 0.523 nan 8.150 nan 0.000 0.571 220 S N -1.368 114.250 115.700 -0.137 0.000 2.617 220 S HA 0.556 5.026 4.470 -0.001 0.000 0.269 220 S C 1.056 175.584 174.600 -0.120 0.000 1.292 220 S CA 0.254 58.347 58.200 -0.178 0.000 1.010 220 S CB 1.235 64.357 63.200 -0.130 0.000 0.944 220 S HN 1.844 nan 8.310 nan 0.000 0.536 221 G N 0.713 109.444 108.800 -0.114 0.000 2.141 221 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 221 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 221 G C -0.259 174.613 174.900 -0.045 0.000 0.982 221 G CA 0.263 45.336 45.100 -0.046 0.000 0.662 221 G HN 1.304 nan 8.290 nan 0.000 0.527 222 K N -1.744 118.605 120.400 -0.084 0.000 2.735 222 K HA 0.727 5.046 4.320 -0.001 0.000 0.295 222 K C -1.569 174.982 176.600 -0.082 0.000 1.052 222 K CA -1.308 54.944 56.287 -0.058 0.000 0.853 222 K CB 0.823 33.297 32.500 -0.042 0.000 1.535 222 K HN 0.278 nan 8.250 nan 0.000 0.383 223 I N 1.234 121.781 120.570 -0.039 0.000 2.418 223 I HA 0.294 4.464 4.170 -0.001 0.000 0.287 223 I C -0.960 175.158 176.117 0.002 0.000 1.008 223 I CA -0.812 60.472 61.300 -0.027 0.000 1.104 223 I CB 2.137 40.138 38.000 0.001 0.000 1.264 223 I HN 0.394 nan 8.210 nan 0.000 0.438 224 V N 6.292 126.213 119.914 0.012 0.000 2.364 224 V HA 0.440 4.560 4.120 -0.001 0.000 0.272 224 V C 0.222 176.371 176.094 0.092 0.000 1.036 224 V CA -0.409 61.928 62.300 0.062 0.000 0.880 224 V CB 1.250 33.112 31.823 0.065 0.000 0.991 224 V HN 0.666 nan 8.190 nan 0.000 0.460 225 M N 5.752 125.413 119.600 0.101 0.000 2.404 225 M HA 0.487 4.966 4.480 -0.001 0.000 0.338 225 M C -1.774 174.580 176.300 0.090 0.000 1.150 225 M CA -0.663 54.683 55.300 0.076 0.000 1.016 225 M CB 1.821 34.438 32.600 0.028 0.000 1.672 225 M HN 0.741 nan 8.290 nan 0.000 0.448 226 Y N 3.673 123.890 120.300 -0.138 0.000 2.338 226 Y HA 0.397 4.946 4.550 -0.001 0.000 0.333 226 Y C -1.425 174.282 175.900 -0.321 0.000 0.968 226 Y CA -1.229 56.627 58.100 -0.406 0.000 1.123 226 Y CB 1.031 39.289 38.460 -0.337 0.000 1.165 226 Y HN 0.625 nan 8.280 nan 0.000 0.452 227 D N 5.066 125.097 120.400 -0.615 0.000 2.473 227 D HA 0.413 5.053 4.640 -0.001 0.000 0.226 227 D C 0.653 176.499 176.300 -0.756 0.000 1.089 227 D CA 0.337 53.997 54.000 -0.567 0.000 0.883 227 D CB 1.557 42.181 40.800 -0.294 0.000 1.029 227 D HN 0.817 nan 8.370 nan 0.000 0.517 228 A N 4.102 126.362 122.820 -0.934 0.000 1.902 228 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 228 A C 1.949 179.356 177.584 -0.295 0.000 1.181 228 A CA 1.045 52.673 52.037 -0.680 0.000 0.623 228 A CB -0.315 18.392 19.000 -0.488 0.000 0.818 228 A HN 0.575 nan 8.150 nan 0.000 0.443 229 M N 0.573 120.031 119.600 -0.237 0.000 2.143 229 M HA -0.149 4.331 4.480 -0.001 0.000 0.258 229 M C 1.942 178.177 176.300 -0.108 0.000 1.071 229 M CA 2.492 57.710 55.300 -0.136 0.000 1.088 229 M CB -0.648 31.883 32.600 -0.115 0.000 1.360 229 M HN 0.635 nan 8.290 nan 0.000 0.404 230 T N -5.869 108.607 114.554 -0.129 0.000 3.010 230 T HA 0.163 4.513 4.350 -0.001 0.000 0.257 230 T C 0.962 175.630 174.700 -0.052 0.000 1.020 230 T CA 0.319 62.373 62.100 -0.076 0.000 0.938 230 T CB -0.869 67.960 68.868 -0.065 0.000 1.049 230 T HN 0.521 nan 8.240 nan 0.000 0.522 231 C N 2.589 121.833 119.300 -0.095 0.000 4.234 231 C HA -0.127 4.332 4.460 -0.001 0.000 0.308 231 C C -0.260 174.746 174.990 0.028 0.000 1.286 231 C CA -0.013 59.013 59.018 0.013 0.000 2.102 231 C CB -2.573 25.235 27.740 0.113 0.000 1.311 231 C HN 0.794 nan 8.230 nan 0.000 0.689 232 Q N 0.933 120.663 119.800 -0.116 0.000 2.423 232 Q HA 0.834 5.173 4.340 -0.001 0.000 0.278 232 Q C -0.882 175.019 176.000 -0.165 0.000 1.097 232 Q CA -0.591 55.204 55.803 -0.013 0.000 0.809 232 Q CB 1.667 30.399 28.738 -0.011 0.000 1.391 232 Q HN 0.454 nan 8.270 nan 0.000 0.428 233 F N 0.715 120.716 119.950 0.085 0.000 2.507 233 F HA 0.561 5.087 4.527 -0.001 0.000 0.325 233 F C -0.009 175.815 175.800 0.040 0.000 1.116 233 F CA -0.884 57.166 58.000 0.082 0.000 0.930 233 F CB 1.498 40.531 39.000 0.054 0.000 1.146 233 F HN 0.187 nan 8.300 nan 0.000 0.447 234 R N 1.515 122.113 120.500 0.163 0.000 2.803 234 R HA 0.515 4.855 4.340 -0.001 0.000 0.276 234 R C -1.127 175.223 176.300 0.083 0.000 0.978 234 R CA -1.072 55.085 56.100 0.095 0.000 0.939 234 R CB 2.022 32.350 30.300 0.047 0.000 1.179 234 R HN 0.678 nan 8.270 nan 0.000 0.472 235 E N 1.435 121.666 120.200 0.053 0.000 2.176 235 E HA 0.433 4.782 4.350 -0.001 0.000 0.267 235 E C -0.861 175.751 176.600 0.019 0.000 0.893 235 E CA -0.457 55.962 56.400 0.032 0.000 0.761 235 E CB 1.831 31.542 29.700 0.019 0.000 1.133 235 E HN 0.209 nan 8.360 nan 0.000 0.409 236 M N 2.674 122.282 119.600 0.014 0.000 2.197 236 M HA 0.276 4.755 4.480 -0.001 0.000 0.301 236 M C -0.711 175.593 176.300 0.006 0.000 0.987 236 M CA -0.432 54.874 55.300 0.011 0.000 0.921 236 M CB 1.756 34.365 32.600 0.014 0.000 1.569 236 M HN 0.104 nan 8.290 nan 0.000 0.431 237 K N 1.966 122.370 120.400 0.006 0.000 2.489 237 K HA 0.188 4.508 4.320 -0.001 0.000 0.278 237 K C -0.872 175.737 176.600 0.014 0.000 1.000 237 K CA -0.100 56.191 56.287 0.006 0.000 1.012 237 K CB 0.561 33.065 32.500 0.007 0.000 0.903 237 K HN 0.425 nan 8.250 nan 0.000 0.485 238 L N 3.676 124.910 121.223 0.018 0.000 2.360 238 L HA 0.413 4.753 4.340 -0.001 0.000 0.271 238 L C -0.456 176.436 176.870 0.037 0.000 1.057 238 L CA -0.147 54.714 54.840 0.036 0.000 0.803 238 L CB 1.410 43.502 42.059 0.054 0.000 1.207 238 L HN 0.597 nan 8.230 nan 0.000 0.445 239 M N 2.786 122.411 119.600 0.040 0.000 2.457 239 M HA 0.476 4.956 4.480 -0.001 0.000 0.300 239 M C -0.324 175.996 176.300 0.032 0.000 1.141 239 M CA -0.516 54.804 55.300 0.033 0.000 0.901 239 M CB 2.020 34.633 32.600 0.023 0.000 1.687 239 M HN 0.516 nan 8.290 nan 0.000 0.449 240 R N 0.000 120.517 120.500 0.029 0.000 2.786 240 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 240 R CA 0.000 56.111 56.100 0.019 0.000 0.921 240 R CB 0.000 30.316 30.300 0.026 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535