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 1ir6_1_A DATA FIRST_RESID 49 DATA SEQUENCE PLALLPLKGL REAAALLEEA LRQGKRIRVH GDYDADGLTG TAILVRGLAA DATA SEQUENCE LGADVHPFIP HRLEEGYGVL MERVPEHLEA SDLFLTVDCG ITNHAELREL DATA SEQUENCE LENGVEVIVT DHHTPGKTPP PGLVVHPALT PDLKEKPTGA GVAFLLLWAL DATA SEQUENCE HERLGLPPPL EYADLAAVGT IADVAPLWGW NRALVKEGLA RIPASSWVGL DATA SEQUENCE RLLAEAVGYT GKAVEVAFRI APRINAASRL GEAEKALRLL LTDDAAEAQA DATA SEQUENCE LVGELHRLNA RRQTLEEAML RKLLPQADPE AKAIVLLDPE GHPGVMGIVA DATA SEQUENCE SRILEATLRP VFLVAQGKGT VRSLAPISAV EALRSAEDLL LRYGGHKEAA DATA SEQUENCE GFAMDEALFP AFKARVEAYA ARFPDPVREV ALLDL 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 49 P HA 0.000 nan 4.420 nan 0.000 0.216 49 P C 0.000 177.412 177.300 0.187 0.000 1.155 49 P CA 0.000 63.166 63.100 0.109 0.000 0.800 49 P CB 0.000 31.760 31.700 0.099 0.000 0.726 50 L N 1.764 123.122 121.223 0.224 0.000 2.601 50 L HA 0.374 4.715 4.340 0.003 0.000 0.277 50 L C 0.329 177.545 176.870 0.578 0.000 1.219 50 L CA 0.718 55.808 54.840 0.417 0.000 0.915 50 L CB -0.027 42.270 42.059 0.397 0.000 1.160 50 L HN 0.691 nan 8.230 nan 0.000 0.494 51 A N 4.543 127.704 122.820 0.568 0.000 2.515 51 A HA 0.456 4.778 4.320 0.003 0.000 0.298 51 A C -0.708 176.678 177.584 -0.329 0.000 1.059 51 A CA -0.745 51.373 52.037 0.135 0.000 0.698 51 A CB 1.426 20.462 19.000 0.061 0.000 1.289 51 A HN 0.539 nan 8.150 nan 0.000 0.404 52 L N 2.731 123.224 121.223 -1.217 0.000 2.546 52 L HA 0.193 4.534 4.340 0.003 0.000 0.272 52 L C 0.121 176.610 176.870 -0.634 0.000 1.327 52 L CA -0.051 54.005 54.840 -1.307 0.000 1.199 52 L CB -1.275 39.844 42.059 -1.567 0.000 1.401 52 L HN 0.660 nan 8.230 nan 0.000 0.440 53 L N 7.445 128.338 121.223 -0.551 0.000 2.678 53 L HA 0.012 4.354 4.340 0.003 0.000 0.285 53 L C -1.268 175.371 176.870 -0.384 0.000 1.233 53 L CA -0.195 54.355 54.840 -0.483 0.000 0.920 53 L CB -0.111 41.464 42.059 -0.805 0.000 1.176 53 L HN 0.492 nan 8.230 nan 0.000 0.495 54 P HA -0.253 nan 4.420 nan 0.000 0.233 54 P C -0.546 176.638 177.300 -0.193 0.000 0.801 54 P CA 1.123 64.103 63.100 -0.201 0.000 1.108 54 P CB -0.100 31.511 31.700 -0.149 0.000 0.711 55 L N -3.308 117.820 121.223 -0.159 0.000 2.629 55 L HA -0.170 4.171 4.340 0.003 0.000 0.595 55 L C 0.314 177.129 176.870 -0.091 0.000 1.000 55 L CA -0.145 54.618 54.840 -0.128 0.000 1.304 55 L CB -0.974 40.989 42.059 -0.159 0.000 1.841 55 L HN 0.269 nan 8.230 nan 0.000 0.901 56 K N 3.222 123.587 120.400 -0.058 0.000 2.294 56 K HA 0.368 4.689 4.320 0.003 0.000 0.288 56 K C 1.072 177.653 176.600 -0.031 0.000 1.072 56 K CA 0.975 57.237 56.287 -0.040 0.000 0.960 56 K CB 0.211 32.698 32.500 -0.022 0.000 1.043 56 K HN 0.744 nan 8.250 nan 0.000 0.455 57 G N 3.251 112.027 108.800 -0.041 0.000 3.211 57 G HA2 -0.219 3.743 3.960 0.003 0.000 0.202 57 G HA3 -0.219 3.743 3.960 0.003 0.000 0.202 57 G C 0.768 175.641 174.900 -0.045 0.000 1.035 57 G CA -0.080 44.999 45.100 -0.034 0.000 0.846 57 G HN 0.510 nan 8.290 nan 0.000 0.464 58 L N 0.571 121.756 121.223 -0.063 0.000 2.021 58 L HA -0.128 4.214 4.340 0.003 0.000 0.215 58 L C 2.863 179.695 176.870 -0.062 0.000 1.074 58 L CA 2.376 57.173 54.840 -0.072 0.000 0.760 58 L CB -0.402 41.594 42.059 -0.105 0.000 0.889 58 L HN 0.373 nan 8.230 nan 0.000 0.433 59 R N 0.224 120.687 120.500 -0.062 0.000 2.097 59 R HA -0.228 4.114 4.340 0.003 0.000 0.236 59 R C 2.212 178.490 176.300 -0.037 0.000 1.135 59 R CA 2.070 58.139 56.100 -0.050 0.000 0.934 59 R CB -0.088 30.182 30.300 -0.049 0.000 0.846 59 R HN 0.251 nan 8.270 nan 0.000 0.431 60 E N 0.349 120.530 120.200 -0.033 0.000 2.085 60 E HA -0.189 4.163 4.350 0.003 0.000 0.194 60 E C 1.800 178.385 176.600 -0.024 0.000 0.994 60 E CA 1.598 57.983 56.400 -0.025 0.000 0.801 60 E CB -0.412 29.274 29.700 -0.022 0.000 0.743 60 E HN 0.510 nan 8.360 nan 0.000 0.453 61 A N 1.096 123.899 122.820 -0.030 0.000 1.858 61 A HA -0.088 4.234 4.320 0.003 0.000 0.216 61 A C 2.417 179.984 177.584 -0.028 0.000 1.190 61 A CA 2.156 54.175 52.037 -0.030 0.000 0.617 61 A CB -1.034 17.944 19.000 -0.038 0.000 0.827 61 A HN 0.294 nan 8.150 nan 0.000 0.443 62 A N -0.141 122.661 122.820 -0.030 0.000 1.908 62 A HA 0.098 4.419 4.320 0.003 0.000 0.218 62 A C 2.511 180.087 177.584 -0.013 0.000 1.181 62 A CA 2.361 54.385 52.037 -0.021 0.000 0.627 62 A CB -1.108 17.880 19.000 -0.021 0.000 0.818 62 A HN 1.101 nan 8.150 nan 0.000 0.445 63 A N -0.208 122.603 122.820 -0.015 0.000 1.841 63 A HA -0.134 4.187 4.320 0.003 0.000 0.216 63 A C 2.182 179.761 177.584 -0.007 0.000 1.199 63 A CA 1.626 53.657 52.037 -0.010 0.000 0.621 63 A CB -0.850 18.142 19.000 -0.012 0.000 0.835 63 A HN 0.482 nan 8.150 nan 0.000 0.445 64 L N -0.723 120.494 121.223 -0.010 0.000 2.081 64 L HA -0.236 4.106 4.340 0.003 0.000 0.212 64 L C 2.620 179.488 176.870 -0.005 0.000 1.080 64 L CA 1.205 56.042 54.840 -0.006 0.000 0.754 64 L CB -0.392 41.662 42.059 -0.009 0.000 0.893 64 L HN 0.435 nan 8.230 nan 0.000 0.433 65 L N -0.812 120.406 121.223 -0.009 0.000 2.044 65 L HA -0.218 4.123 4.340 0.003 0.000 0.205 65 L C 2.598 179.469 176.870 0.002 0.000 1.075 65 L CA 1.330 56.166 54.840 -0.007 0.000 0.747 65 L CB -0.504 41.546 42.059 -0.014 0.000 0.903 65 L HN 0.311 nan 8.230 nan 0.000 0.435 66 E N 0.300 120.502 120.200 0.004 0.000 2.118 66 E HA -0.308 4.044 4.350 0.003 0.000 0.195 66 E C 1.994 178.599 176.600 0.008 0.000 0.992 66 E CA 1.481 57.886 56.400 0.009 0.000 0.804 66 E CB 0.133 29.838 29.700 0.008 0.000 0.741 66 E HN 0.316 nan 8.360 nan 0.000 0.458 67 E N 0.851 121.054 120.200 0.005 0.000 2.051 67 E HA -0.161 4.191 4.350 0.003 0.000 0.192 67 E C 1.796 178.401 176.600 0.010 0.000 0.991 67 E CA 1.787 58.191 56.400 0.006 0.000 0.799 67 E CB -0.552 29.151 29.700 0.004 0.000 0.748 67 E HN 0.327 nan 8.360 nan 0.000 0.449 68 A N 0.712 123.538 122.820 0.010 0.000 1.908 68 A HA -0.151 4.170 4.320 0.003 0.000 0.218 68 A C 2.455 180.050 177.584 0.018 0.000 1.181 68 A CA 1.587 53.633 52.037 0.015 0.000 0.627 68 A CB -0.851 18.157 19.000 0.014 0.000 0.818 68 A HN 0.357 nan 8.150 nan 0.000 0.445 69 L N -1.086 120.147 121.223 0.016 0.000 1.970 69 L HA -0.251 4.091 4.340 0.003 0.000 0.212 69 L C 2.960 179.841 176.870 0.018 0.000 1.071 69 L CA 1.943 56.794 54.840 0.019 0.000 0.751 69 L CB -0.514 41.556 42.059 0.018 0.000 0.889 69 L HN 0.376 nan 8.230 nan 0.000 0.432 70 R N -0.531 119.977 120.500 0.014 0.000 2.083 70 R HA -0.208 4.134 4.340 0.003 0.000 0.237 70 R C 2.154 178.462 176.300 0.013 0.000 1.137 70 R CA 1.308 57.416 56.100 0.013 0.000 0.951 70 R CB -0.321 29.985 30.300 0.010 0.000 0.851 70 R HN 0.253 nan 8.270 nan 0.000 0.434 71 Q N -0.420 119.389 119.800 0.014 0.000 2.515 71 Q HA 0.079 4.420 4.340 0.003 0.000 0.212 71 Q C 0.477 176.488 176.000 0.018 0.000 0.970 71 Q CA 0.789 56.601 55.803 0.015 0.000 0.941 71 Q CB 0.362 29.109 28.738 0.014 0.000 0.998 71 Q HN 0.565 nan 8.270 nan 0.000 0.518 72 G N 1.041 109.853 108.800 0.021 0.000 2.295 72 G HA2 -0.337 3.625 3.960 0.003 0.000 0.287 72 G HA3 -0.337 3.625 3.960 0.003 0.000 0.287 72 G C -0.428 174.490 174.900 0.030 0.000 1.055 72 G CA 0.351 45.466 45.100 0.025 0.000 0.922 72 G HN 0.263 nan 8.290 nan 0.000 0.503 73 K N -0.428 119.992 120.400 0.032 0.000 2.202 73 K HA 0.362 4.684 4.320 0.003 0.000 0.264 73 K C 0.830 177.463 176.600 0.055 0.000 1.010 73 K CA -0.490 55.821 56.287 0.040 0.000 0.940 73 K CB 0.881 33.403 32.500 0.036 0.000 0.983 73 K HN 0.289 nan 8.250 nan 0.000 0.475 74 R N 2.271 122.813 120.500 0.071 0.000 2.242 74 R HA 0.223 4.565 4.340 0.003 0.000 0.334 74 R C -0.241 176.139 176.300 0.133 0.000 1.071 74 R CA -0.061 56.106 56.100 0.112 0.000 0.922 74 R CB 0.057 30.425 30.300 0.113 0.000 1.023 74 R HN 0.423 nan 8.270 nan 0.000 0.458 75 I N 3.420 124.064 120.570 0.123 0.000 2.330 75 I HA 0.296 4.467 4.170 0.003 0.000 0.289 75 I C 0.299 176.389 176.117 -0.045 0.000 1.001 75 I CA -0.656 60.673 61.300 0.048 0.000 1.193 75 I CB 1.371 39.371 38.000 0.001 0.000 1.345 75 I HN 0.407 nan 8.210 nan 0.000 0.461 76 R N 6.437 126.866 120.500 -0.118 0.000 2.229 76 R HA 0.534 4.875 4.340 0.003 0.000 0.332 76 R C -1.483 174.572 176.300 -0.408 0.000 0.989 76 R CA -0.465 55.367 56.100 -0.446 0.000 0.842 76 R CB 1.242 31.478 30.300 -0.106 0.000 1.119 76 R HN 0.485 nan 8.270 nan 0.000 0.456 77 V N 5.308 124.993 119.914 -0.382 0.000 2.348 77 V HA 0.128 4.250 4.120 0.003 0.000 0.270 77 V C -0.179 175.781 176.094 -0.224 0.000 1.037 77 V CA -0.545 61.581 62.300 -0.289 0.000 0.872 77 V CB 0.591 32.298 31.823 -0.192 0.000 1.002 77 V HN 0.774 nan 8.190 nan 0.000 0.464 78 H N 3.994 122.799 119.070 -0.441 0.000 2.741 78 H HA 0.613 5.171 4.556 0.003 0.000 0.282 78 H C 0.488 175.705 175.328 -0.185 0.000 1.122 78 H CA -0.016 55.867 56.048 -0.275 0.000 1.293 78 H CB 0.569 29.998 29.762 -0.556 0.000 1.415 78 H HN 0.778 nan 8.280 nan 0.000 0.472 79 G N 3.097 111.865 108.800 -0.053 0.000 2.642 79 G HA2 0.132 4.094 3.960 0.003 0.000 0.291 79 G HA3 0.132 4.094 3.960 0.003 0.000 0.291 79 G C -0.805 174.064 174.900 -0.051 0.000 1.345 79 G CA -0.611 44.471 45.100 -0.030 0.000 1.043 79 G HN 0.616 nan 8.290 nan 0.000 0.528 80 D N -1.973 118.396 120.400 -0.053 0.000 2.387 80 D HA 0.303 4.944 4.640 0.003 0.000 0.255 80 D C 0.402 176.638 176.300 -0.108 0.000 1.081 80 D CA -0.624 53.291 54.000 -0.142 0.000 0.994 80 D CB 1.221 42.010 40.800 -0.019 0.000 1.127 80 D HN 0.296 nan 8.370 nan 0.000 0.513 81 Y N -1.088 119.274 120.300 0.103 0.000 2.468 81 Y HA 0.252 4.803 4.550 0.003 0.000 0.268 81 Y C 0.160 176.098 175.900 0.064 0.000 1.177 81 Y CA -0.900 57.232 58.100 0.053 0.000 1.265 81 Y CB -1.175 37.312 38.460 0.045 0.000 1.103 81 Y HN 0.166 nan 8.280 nan 0.000 0.522 82 D N 0.049 120.560 120.400 0.185 0.000 2.423 82 D HA 0.489 5.131 4.640 0.003 0.000 0.255 82 D C 1.596 177.956 176.300 0.100 0.000 1.174 82 D CA -0.134 53.968 54.000 0.171 0.000 1.008 82 D CB 1.236 42.118 40.800 0.137 0.000 1.101 82 D HN 0.047 nan 8.370 nan 0.000 0.516 83 A N 0.243 123.109 122.820 0.077 0.000 1.883 83 A HA -0.239 4.083 4.320 0.003 0.000 0.217 83 A C 1.863 179.463 177.584 0.026 0.000 1.186 83 A CA 2.166 54.228 52.037 0.042 0.000 0.624 83 A CB -1.177 17.842 19.000 0.031 0.000 0.822 83 A HN 0.793 nan 8.150 nan 0.000 0.444 84 D N -0.635 119.788 120.400 0.038 0.000 2.103 84 D HA -0.094 4.547 4.640 0.003 0.000 0.190 84 D C 2.054 178.358 176.300 0.007 0.000 0.997 84 D CA 1.998 56.009 54.000 0.018 0.000 0.833 84 D CB -0.672 40.156 40.800 0.048 0.000 0.961 84 D HN 0.298 nan 8.370 nan 0.000 0.447 85 G N -0.138 108.681 108.800 0.030 0.000 2.418 85 G HA2 -0.208 3.753 3.960 0.003 0.000 0.217 85 G HA3 -0.208 3.753 3.960 0.003 0.000 0.217 85 G C 1.555 176.448 174.900 -0.011 0.000 1.158 85 G CA 0.669 45.775 45.100 0.009 0.000 0.771 85 G HN 0.273 nan 8.290 nan 0.000 0.545 86 L N 0.420 121.643 121.223 0.001 0.000 2.044 86 L HA 0.053 4.395 4.340 0.003 0.000 0.205 86 L C 3.061 179.908 176.870 -0.039 0.000 1.075 86 L CA 2.002 56.833 54.840 -0.014 0.000 0.747 86 L CB -1.188 40.874 42.059 0.006 0.000 0.903 86 L HN 0.233 nan 8.230 nan 0.000 0.435 87 T N -1.219 113.314 114.554 -0.035 0.000 2.746 87 T HA -0.128 4.224 4.350 0.003 0.000 0.267 87 T C 1.790 176.459 174.700 -0.052 0.000 1.039 87 T CA 1.433 63.501 62.100 -0.054 0.000 1.142 87 T CB -0.376 68.466 68.868 -0.044 0.000 0.866 87 T HN 0.489 nan 8.240 nan 0.000 0.444 88 G N 0.167 108.946 108.800 -0.034 0.000 2.421 88 G HA2 -0.183 3.779 3.960 0.003 0.000 0.216 88 G HA3 -0.183 3.779 3.960 0.003 0.000 0.216 88 G C 1.766 176.643 174.900 -0.038 0.000 1.171 88 G CA 1.486 46.572 45.100 -0.023 0.000 0.775 88 G HN 0.494 nan 8.290 nan 0.000 0.543 89 T N 1.769 116.291 114.554 -0.053 0.000 2.699 89 T HA -0.095 4.257 4.350 0.003 0.000 0.268 89 T C 2.791 177.444 174.700 -0.078 0.000 1.036 89 T CA 1.738 63.797 62.100 -0.069 0.000 1.147 89 T CB -0.440 68.384 68.868 -0.072 0.000 0.862 89 T HN 0.398 nan 8.240 nan 0.000 0.446 90 A N 1.191 123.955 122.820 -0.094 0.000 1.883 90 A HA -0.089 4.233 4.320 0.003 0.000 0.217 90 A C 2.271 179.776 177.584 -0.132 0.000 1.186 90 A CA 1.499 53.448 52.037 -0.147 0.000 0.624 90 A CB -0.887 17.985 19.000 -0.212 0.000 0.822 90 A HN 0.530 nan 8.150 nan 0.000 0.444 91 I N -0.357 120.176 120.570 -0.062 0.000 2.087 91 I HA -0.335 3.836 4.170 0.003 0.000 0.240 91 I C 2.493 178.624 176.117 0.023 0.000 1.054 91 I CA 1.735 63.088 61.300 0.088 0.000 1.311 91 I CB -0.498 37.586 38.000 0.140 0.000 1.024 91 I HN 0.313 nan 8.210 nan 0.000 0.402 92 L N -0.113 121.089 121.223 -0.034 0.000 2.083 92 L HA -0.193 4.149 4.340 0.003 0.000 0.209 92 L C 2.552 179.391 176.870 -0.052 0.000 1.083 92 L CA 0.986 55.788 54.840 -0.065 0.000 0.752 92 L CB -0.586 41.428 42.059 -0.074 0.000 0.899 92 L HN 0.132 nan 8.230 nan 0.000 0.433 93 V N -0.219 119.664 119.914 -0.053 0.000 2.358 93 V HA -0.237 3.885 4.120 0.003 0.000 0.246 93 V C 2.586 178.672 176.094 -0.012 0.000 1.047 93 V CA 1.679 63.954 62.300 -0.042 0.000 1.035 93 V CB -0.604 31.186 31.823 -0.055 0.000 0.658 93 V HN 0.420 nan 8.190 nan 0.000 0.452 94 R N 0.220 120.713 120.500 -0.012 0.000 2.057 94 R HA -0.007 4.334 4.340 0.003 0.000 0.229 94 R C 2.570 178.957 176.300 0.146 0.000 1.136 94 R CA 1.315 57.438 56.100 0.038 0.000 0.952 94 R CB -1.059 29.180 30.300 -0.100 0.000 0.848 94 R HN 0.540 nan 8.270 nan 0.000 0.430 95 G N 2.056 110.951 108.800 0.158 0.000 2.553 95 G HA2 -0.286 3.676 3.960 0.003 0.000 0.218 95 G HA3 -0.286 3.676 3.960 0.003 0.000 0.218 95 G C 1.490 176.409 174.900 0.030 0.000 1.195 95 G CA 0.932 46.029 45.100 -0.004 0.000 0.779 95 G HN 0.101 nan 8.290 nan 0.000 0.577 96 L N 0.670 121.892 121.223 -0.001 0.000 1.989 96 L HA -0.138 4.204 4.340 0.003 0.000 0.211 96 L C 3.501 180.396 176.870 0.042 0.000 1.071 96 L CA 1.305 56.153 54.840 0.013 0.000 0.749 96 L CB -0.656 41.399 42.059 -0.007 0.000 0.890 96 L HN 0.339 nan 8.230 nan 0.000 0.431 97 A N 0.032 122.880 122.820 0.047 0.000 1.948 97 A HA -0.241 4.080 4.320 0.003 0.000 0.220 97 A C 2.523 180.153 177.584 0.076 0.000 1.177 97 A CA 1.915 53.987 52.037 0.058 0.000 0.636 97 A CB -0.770 18.263 19.000 0.056 0.000 0.815 97 A HN 0.458 nan 8.150 nan 0.000 0.449 98 A N -0.306 122.578 122.820 0.107 0.000 1.940 98 A HA -0.032 4.289 4.320 0.003 0.000 0.219 98 A C 1.679 179.320 177.584 0.095 0.000 1.176 98 A CA 1.413 53.529 52.037 0.131 0.000 0.631 98 A CB -0.560 18.567 19.000 0.211 0.000 0.814 98 A HN 0.510 nan 8.150 nan 0.000 0.446 99 L N -0.332 120.940 121.223 0.081 0.000 2.779 99 L HA 0.274 4.615 4.340 0.003 0.000 0.239 99 L C 1.364 178.260 176.870 0.044 0.000 1.245 99 L CA 0.202 55.075 54.840 0.056 0.000 1.064 99 L CB -0.776 41.318 42.059 0.057 0.000 1.350 99 L HN 0.511 nan 8.230 nan 0.000 0.455 100 G N 0.553 109.382 108.800 0.048 0.000 2.283 100 G HA2 -0.293 3.669 3.960 0.003 0.000 0.280 100 G HA3 -0.293 3.669 3.960 0.003 0.000 0.280 100 G C 0.472 175.395 174.900 0.038 0.000 1.029 100 G CA 0.331 45.456 45.100 0.041 0.000 0.840 100 G HN 0.599 nan 8.290 nan 0.000 0.505 101 A N -0.642 122.202 122.820 0.041 0.000 2.272 101 A HA 0.588 4.910 4.320 0.003 0.000 0.275 101 A C 0.571 178.182 177.584 0.046 0.000 1.096 101 A CA 0.215 52.274 52.037 0.038 0.000 0.822 101 A CB 0.548 19.567 19.000 0.031 0.000 1.088 101 A HN 0.377 nan 8.150 nan 0.000 0.495 102 D N 1.080 121.512 120.400 0.052 0.000 2.557 102 D HA 0.382 5.024 4.640 0.003 0.000 0.236 102 D C -0.727 175.635 176.300 0.104 0.000 1.154 102 D CA -0.051 53.992 54.000 0.071 0.000 0.985 102 D CB 0.059 40.898 40.800 0.065 0.000 1.010 102 D HN 0.288 nan 8.370 nan 0.000 0.516 103 V N 1.902 121.873 119.914 0.095 0.000 2.581 103 V HA 0.610 4.731 4.120 0.003 0.000 0.303 103 V C -0.179 176.002 176.094 0.145 0.000 1.041 103 V CA -0.814 61.541 62.300 0.092 0.000 0.907 103 V CB 1.799 33.633 31.823 0.018 0.000 0.994 103 V HN 0.487 nan 8.190 nan 0.000 0.442 104 H N 2.628 121.715 119.070 0.029 0.000 2.806 104 H HA 0.705 5.263 4.556 0.003 0.000 0.367 104 H C -3.295 172.059 175.328 0.045 0.000 1.136 104 H CA -2.392 53.680 56.048 0.040 0.000 1.178 104 H CB 2.621 32.420 29.762 0.062 0.000 1.718 104 H HN 0.514 nan 8.280 nan 0.000 0.540 105 P HA 0.326 nan 4.420 nan 0.000 0.282 105 P C -1.167 176.152 177.300 0.033 0.000 1.259 105 P CA -0.533 62.523 63.100 -0.072 0.000 0.826 105 P CB 1.622 33.291 31.700 -0.052 0.000 1.064 106 F N 2.398 122.259 119.950 -0.149 0.000 2.617 106 F HA 0.447 4.976 4.527 0.003 0.000 0.325 106 F C -1.571 174.076 175.800 -0.255 0.000 1.179 106 F CA -0.951 56.980 58.000 -0.115 0.000 0.965 106 F CB 0.953 39.944 39.000 -0.014 0.000 1.232 106 F HN 0.026 nan 8.300 nan 0.000 0.461 107 I N 7.054 127.135 120.570 -0.816 0.000 2.474 107 I HA 0.435 4.606 4.170 0.003 0.000 0.294 107 I C -2.426 173.211 176.117 -0.800 0.000 1.005 107 I CA -2.564 58.395 61.300 -0.569 0.000 1.113 107 I CB 1.654 39.492 38.000 -0.269 0.000 1.289 107 I HN 0.411 nan 8.210 nan 0.000 0.436 108 P HA 0.221 nan 4.420 nan 0.000 0.276 108 P C -0.676 176.551 177.300 -0.121 0.000 1.244 108 P CA -0.221 62.795 63.100 -0.139 0.000 0.801 108 P CB 0.400 32.246 31.700 0.244 0.000 1.006 109 H N 2.336 121.432 119.070 0.044 0.000 2.872 109 H HA 0.131 4.688 4.556 0.003 0.000 0.273 109 H C 1.494 176.757 175.328 -0.107 0.000 1.205 109 H CA -0.003 56.015 56.048 -0.050 0.000 1.342 109 H CB 0.191 29.931 29.762 -0.037 0.000 1.469 109 H HN 0.472 nan 8.280 nan 0.000 0.487 110 R N 2.587 122.890 120.500 -0.328 0.000 2.196 110 R HA -0.193 4.148 4.340 0.003 0.000 0.259 110 R C 1.132 177.332 176.300 -0.166 0.000 1.154 110 R CA 1.562 57.296 56.100 -0.610 0.000 0.976 110 R CB -0.045 29.585 30.300 -1.117 0.000 0.888 110 R HN 0.494 nan 8.270 nan 0.000 0.453 111 L N -0.559 120.608 121.223 -0.094 0.000 2.095 111 L HA -0.092 4.250 4.340 0.003 0.000 0.204 111 L C 2.298 179.175 176.870 0.012 0.000 1.080 111 L CA 1.370 56.195 54.840 -0.024 0.000 0.759 111 L CB -0.294 41.756 42.059 -0.015 0.000 0.914 111 L HN 0.194 nan 8.230 nan 0.000 0.439 112 E N -0.149 120.077 120.200 0.043 0.000 2.042 112 E HA -0.040 4.312 4.350 0.003 0.000 0.189 112 E C 0.302 176.960 176.600 0.096 0.000 0.974 112 E CA 0.499 56.935 56.400 0.062 0.000 0.806 112 E CB 0.315 30.058 29.700 0.071 0.000 0.769 112 E HN 0.474 nan 8.360 nan 0.000 0.451 113 E N -0.240 120.046 120.200 0.143 0.000 2.212 113 E HA 0.505 4.857 4.350 0.003 0.000 0.270 113 E C 0.348 177.068 176.600 0.200 0.000 0.956 113 E CA -0.670 55.829 56.400 0.166 0.000 0.825 113 E CB 1.750 31.568 29.700 0.197 0.000 1.167 113 E HN 0.103 nan 8.360 nan 0.000 0.400 114 G N 0.911 109.844 108.800 0.221 0.000 2.711 114 G HA2 0.019 3.981 3.960 0.003 0.000 0.186 114 G HA3 0.019 3.981 3.960 0.003 0.000 0.186 114 G C -0.857 174.328 174.900 0.476 0.000 1.635 114 G CA -0.098 45.183 45.100 0.302 0.000 1.065 114 G HN 0.592 nan 8.290 nan 0.000 0.545 115 Y N -0.089 120.398 120.300 0.311 0.000 2.419 115 Y HA 0.509 5.060 4.550 0.002 0.000 0.328 115 Y C 0.596 176.610 175.900 0.190 0.000 1.162 115 Y CA 0.226 58.463 58.100 0.227 0.000 1.174 115 Y CB 1.181 39.733 38.460 0.154 0.000 1.228 115 Y HN 1.439 nan 8.280 nan 0.000 0.473 116 G N 1.745 110.033 108.800 -0.854 0.000 2.681 116 G HA2 -0.171 3.790 3.960 0.003 0.000 0.220 116 G HA3 -0.171 3.790 3.960 0.003 0.000 0.220 116 G C -1.610 173.270 174.900 -0.033 0.000 1.353 116 G CA -0.618 44.116 45.100 -0.610 0.000 0.872 116 G HN 0.940 nan 8.290 nan 0.000 0.557 117 V N 0.771 120.599 119.914 -0.143 0.000 2.455 117 V HA 0.432 4.553 4.120 0.003 0.000 0.273 117 V C 0.710 176.845 176.094 0.070 0.000 1.045 117 V CA -0.008 62.240 62.300 -0.086 0.000 0.976 117 V CB 1.100 32.756 31.823 -0.279 0.000 0.993 117 V HN 0.862 nan 8.190 nan 0.000 0.475 118 L N 6.339 127.686 121.223 0.206 0.000 2.260 118 L HA 0.341 4.683 4.340 0.003 0.000 0.289 118 L C 0.999 177.926 176.870 0.095 0.000 1.057 118 L CA 0.037 54.969 54.840 0.154 0.000 0.811 118 L CB 1.201 43.380 42.059 0.200 0.000 1.184 118 L HN 0.746 nan 8.230 nan 0.000 0.429 119 M N 2.512 122.141 119.600 0.048 0.000 2.144 119 M HA -0.206 4.275 4.480 0.003 0.000 0.260 119 M C 1.720 178.022 176.300 0.003 0.000 1.067 119 M CA 1.836 57.143 55.300 0.013 0.000 1.095 119 M CB -0.418 32.187 32.600 0.009 0.000 1.365 119 M HN 0.839 nan 8.290 nan 0.000 0.406 120 E N -0.540 119.672 120.200 0.019 0.000 2.204 120 E HA -0.180 4.171 4.350 0.003 0.000 0.195 120 E C 1.351 177.935 176.600 -0.027 0.000 0.990 120 E CA 0.883 57.286 56.400 0.006 0.000 0.821 120 E CB 0.072 29.790 29.700 0.030 0.000 0.750 120 E HN 0.567 nan 8.360 nan 0.000 0.477 121 R N -0.302 120.167 120.500 -0.052 0.000 2.393 121 R HA 0.107 4.448 4.340 0.003 0.000 0.244 121 R C 1.946 178.019 176.300 -0.378 0.000 0.920 121 R CA -0.110 55.864 56.100 -0.210 0.000 1.076 121 R CB 0.581 30.743 30.300 -0.230 0.000 1.119 121 R HN 0.042 nan 8.270 nan 0.000 0.524 122 V N 2.125 121.958 119.914 -0.135 0.000 2.287 122 V HA -0.182 3.940 4.120 0.003 0.000 0.248 122 V C -0.809 175.215 176.094 -0.116 0.000 1.053 122 V CA 1.993 64.250 62.300 -0.071 0.000 1.027 122 V CB -0.895 30.887 31.823 -0.067 0.000 0.646 122 V HN 0.179 nan 8.190 nan 0.000 0.447 123 P HA -0.210 nan 4.420 nan 0.000 0.216 123 P C 1.656 178.904 177.300 -0.087 0.000 1.150 123 P CA 1.681 64.735 63.100 -0.077 0.000 0.843 123 P CB 0.028 31.693 31.700 -0.059 0.000 0.787 124 E N -1.562 118.546 120.200 -0.154 0.000 2.152 124 E HA -0.211 4.140 4.350 0.003 0.000 0.192 124 E C 1.710 178.229 176.600 -0.136 0.000 0.983 124 E CA 0.766 57.072 56.400 -0.156 0.000 0.818 124 E CB -0.199 29.374 29.700 -0.211 0.000 0.758 124 E HN 0.342 nan 8.360 nan 0.000 0.467 125 H N 0.455 119.470 119.070 -0.091 0.000 2.428 125 H HA -0.057 4.501 4.556 0.002 0.000 0.296 125 H C 2.275 177.581 175.328 -0.037 0.000 1.062 125 H CA 1.025 57.027 56.048 -0.077 0.000 1.350 125 H CB -0.060 29.554 29.762 -0.246 0.000 1.403 125 H HN 0.241 nan 8.280 nan 0.000 0.533 126 L N 0.498 121.740 121.223 0.032 0.000 1.976 126 L HA -0.146 4.196 4.340 0.003 0.000 0.209 126 L C 2.164 179.051 176.870 0.029 0.000 1.071 126 L CA 1.381 56.227 54.840 0.010 0.000 0.746 126 L CB -0.494 41.551 42.059 -0.024 0.000 0.890 126 L HN 0.179 nan 8.230 nan 0.000 0.432 127 E N 0.065 120.274 120.200 0.015 0.000 2.463 127 E HA -0.126 4.226 4.350 0.003 0.000 0.201 127 E C 1.676 178.294 176.600 0.029 0.000 1.045 127 E CA 0.735 57.144 56.400 0.014 0.000 0.872 127 E CB -0.022 29.678 29.700 0.000 0.000 0.797 127 E HN 0.505 nan 8.360 nan 0.000 0.538 128 A N 0.480 123.339 122.820 0.066 0.000 2.382 128 A HA 0.175 4.497 4.320 0.003 0.000 0.228 128 A C 0.672 178.349 177.584 0.154 0.000 1.217 128 A CA -0.002 52.084 52.037 0.080 0.000 0.923 128 A CB 0.540 19.615 19.000 0.125 0.000 0.979 128 A HN 0.162 nan 8.150 nan 0.000 0.515 129 S N -1.689 114.109 115.700 0.163 0.000 2.671 129 S HA 0.569 5.040 4.470 0.003 0.000 0.277 129 S C -0.813 173.857 174.600 0.117 0.000 1.165 129 S CA -0.368 57.942 58.200 0.184 0.000 0.822 129 S CB 1.249 64.611 63.200 0.270 0.000 1.150 129 S HN 0.022 nan 8.310 nan 0.000 0.479 130 D N -0.591 119.874 120.400 0.107 0.000 2.457 130 D HA 0.236 4.878 4.640 0.003 0.000 0.254 130 D C -0.380 175.964 176.300 0.073 0.000 1.097 130 D CA 0.298 54.341 54.000 0.071 0.000 0.870 130 D CB 0.647 41.481 40.800 0.056 0.000 1.253 130 D HN 0.326 nan 8.370 nan 0.000 0.500 131 L N 0.979 122.256 121.223 0.089 0.000 2.406 131 L HA 0.412 4.753 4.340 0.003 0.000 0.270 131 L C -1.752 175.181 176.870 0.105 0.000 0.982 131 L CA -0.862 54.025 54.840 0.077 0.000 0.843 131 L CB 1.705 43.786 42.059 0.036 0.000 1.225 131 L HN -0.245 nan 8.230 nan 0.000 0.412 132 F N 6.449 126.368 119.950 -0.052 0.000 2.350 132 F HA 0.563 5.092 4.527 0.003 0.000 0.365 132 F C -0.970 174.770 175.800 -0.100 0.000 1.122 132 F CA -0.561 57.384 58.000 -0.092 0.000 1.139 132 F CB 1.072 39.994 39.000 -0.130 0.000 1.220 132 F HN 0.481 nan 8.300 nan 0.000 0.499 133 L N 6.729 127.679 121.223 -0.455 0.000 2.276 133 L HA 0.446 4.788 4.340 0.003 0.000 0.286 133 L C -0.261 176.327 176.870 -0.470 0.000 1.024 133 L CA 0.071 54.700 54.840 -0.352 0.000 0.826 133 L CB 1.145 43.079 42.059 -0.208 0.000 1.211 133 L HN 0.511 nan 8.230 nan 0.000 0.422 134 T N 4.347 118.679 114.554 -0.369 0.000 2.832 134 T HA 0.307 4.658 4.350 0.003 0.000 0.296 134 T C 1.141 175.749 174.700 -0.154 0.000 0.968 134 T CA -0.290 61.639 62.100 -0.284 0.000 1.107 134 T CB 1.275 70.018 68.868 -0.208 0.000 0.916 134 T HN 0.478 nan 8.240 nan 0.000 0.517 135 V N 2.381 122.231 119.914 -0.106 0.000 2.490 135 V HA 0.106 4.228 4.120 0.003 0.000 0.238 135 V C 1.410 177.469 176.094 -0.059 0.000 1.056 135 V CA 0.840 63.095 62.300 -0.075 0.000 1.075 135 V CB 0.014 31.798 31.823 -0.065 0.000 0.746 135 V HN 0.803 nan 8.190 nan 0.000 0.479 136 D N -0.895 119.480 120.400 -0.042 0.000 2.623 136 D HA 0.248 4.889 4.640 0.003 0.000 0.252 136 D C -0.105 176.155 176.300 -0.066 0.000 1.294 136 D CA 0.187 54.160 54.000 -0.044 0.000 0.824 136 D CB 0.230 41.042 40.800 0.019 0.000 1.070 136 D HN 0.613 nan 8.370 nan 0.000 0.487 137 C N -4.069 115.185 119.300 -0.076 0.000 3.236 137 C HA 0.981 5.443 4.460 0.003 0.000 0.376 137 C C 1.628 176.559 174.990 -0.098 0.000 2.349 137 C CA 0.076 59.032 59.018 -0.103 0.000 1.235 137 C CB 1.332 28.886 27.740 -0.311 0.000 2.754 137 C HN 0.312 nan 8.230 nan 0.000 0.443 138 G N 1.191 109.914 108.800 -0.129 0.000 3.400 138 G HA2 -0.253 3.709 3.960 0.003 0.000 0.209 138 G HA3 -0.253 3.709 3.960 0.003 0.000 0.209 138 G C 0.787 175.625 174.900 -0.103 0.000 1.411 138 G CA 0.811 45.842 45.100 -0.116 0.000 0.917 138 G HN 1.849 nan 8.290 nan 0.000 0.570 139 I N 1.030 121.559 120.570 -0.068 0.000 2.830 139 I HA -0.040 4.132 4.170 0.003 0.000 0.271 139 I C 1.824 177.864 176.117 -0.128 0.000 1.231 139 I CA 2.483 63.711 61.300 -0.120 0.000 1.444 139 I CB -0.813 37.108 38.000 -0.131 0.000 1.122 139 I HN 0.619 nan 8.210 nan 0.000 0.477 140 T N -4.246 110.278 114.554 -0.050 0.000 3.209 140 T HA 0.233 4.585 4.350 0.003 0.000 0.295 140 T C 0.606 175.356 174.700 0.083 0.000 0.977 140 T CA -0.482 61.662 62.100 0.074 0.000 0.922 140 T CB -0.320 68.657 68.868 0.182 0.000 1.152 140 T HN 0.214 nan 8.240 nan 0.000 0.527 141 N N 2.185 120.838 118.700 -0.079 0.000 2.575 141 N HA 0.125 4.866 4.740 0.003 0.000 0.275 141 N C 0.919 176.385 175.510 -0.074 0.000 1.202 141 N CA -0.168 52.851 53.050 -0.051 0.000 0.945 141 N CB -0.243 38.184 38.487 -0.099 0.000 1.247 141 N HN 0.524 nan 8.380 nan 0.000 0.510 142 H N 0.469 119.526 119.070 -0.021 0.000 2.478 142 H HA -0.179 4.381 4.556 0.006 0.000 0.294 142 H C 1.241 176.547 175.328 -0.037 0.000 1.125 142 H CA 1.204 57.236 56.048 -0.026 0.000 1.225 142 H CB 0.289 30.042 29.762 -0.014 0.000 1.360 142 H HN 0.315 nan 8.280 nan 0.000 0.519 143 A N 1.473 124.332 122.820 0.065 0.000 2.265 143 A HA -0.042 4.279 4.320 0.003 0.000 0.213 143 A C 1.635 179.190 177.584 -0.049 0.000 1.255 143 A CA 0.307 52.351 52.037 0.011 0.000 0.862 143 A CB -0.448 18.558 19.000 0.010 0.000 0.852 143 A HN 0.654 nan 8.150 nan 0.000 0.484 144 E N -0.856 119.294 120.200 -0.084 0.000 2.451 144 E HA 0.130 4.481 4.350 0.003 0.000 0.194 144 E C 1.032 177.558 176.600 -0.124 0.000 1.027 144 E CA -0.354 55.950 56.400 -0.160 0.000 0.914 144 E CB -0.115 29.457 29.700 -0.212 0.000 1.054 144 E HN 0.305 nan 8.360 nan 0.000 0.461 145 L N 1.061 122.243 121.223 -0.069 0.000 2.376 145 L HA 0.075 4.416 4.340 0.003 0.000 0.219 145 L C 2.161 178.998 176.870 -0.055 0.000 1.133 145 L CA 1.329 56.143 54.840 -0.044 0.000 0.816 145 L CB -0.327 41.727 42.059 -0.008 0.000 0.933 145 L HN 0.082 nan 8.230 nan 0.000 0.449 146 R N -0.941 119.516 120.500 -0.071 0.000 2.189 146 R HA -0.076 4.266 4.340 0.003 0.000 0.218 146 R C 1.851 178.093 176.300 -0.097 0.000 1.074 146 R CA 0.574 56.630 56.100 -0.072 0.000 0.991 146 R CB 0.168 30.425 30.300 -0.072 0.000 0.883 146 R HN 0.361 nan 8.270 nan 0.000 0.457 147 E N 0.765 120.880 120.200 -0.141 0.000 2.028 147 E HA -0.188 4.163 4.350 0.003 0.000 0.191 147 E C 2.023 178.565 176.600 -0.096 0.000 0.988 147 E CA 1.135 57.432 56.400 -0.172 0.000 0.799 147 E CB -0.220 29.321 29.700 -0.265 0.000 0.755 147 E HN 0.357 nan 8.360 nan 0.000 0.447 148 L N 0.337 121.516 121.223 -0.073 0.000 2.093 148 L HA -0.133 4.208 4.340 0.003 0.000 0.208 148 L C 2.512 179.361 176.870 -0.034 0.000 1.085 148 L CA 0.672 55.486 54.840 -0.043 0.000 0.755 148 L CB -0.373 41.666 42.059 -0.034 0.000 0.904 148 L HN 0.072 nan 8.230 nan 0.000 0.435 149 L N -0.742 120.458 121.223 -0.038 0.000 1.972 149 L HA -0.125 4.217 4.340 0.003 0.000 0.209 149 L C 2.444 179.296 176.870 -0.030 0.000 1.125 149 L CA 0.599 55.422 54.840 -0.029 0.000 0.784 149 L CB -0.503 41.540 42.059 -0.027 0.000 0.902 149 L HN 0.069 nan 8.230 nan 0.000 0.444 150 E N 0.459 120.638 120.200 -0.036 0.000 2.476 150 E HA -0.251 4.101 4.350 0.003 0.000 0.241 150 E C -0.211 176.372 176.600 -0.028 0.000 1.154 150 E CA 1.810 58.190 56.400 -0.034 0.000 1.002 150 E CB -0.095 29.578 29.700 -0.046 0.000 0.834 150 E HN 0.575 nan 8.360 nan 0.000 0.454 151 N N -4.258 114.425 118.700 -0.029 0.000 3.277 151 N HA 0.488 5.230 4.740 0.003 0.000 0.278 151 N C -0.801 174.698 175.510 -0.018 0.000 1.544 151 N CA -0.253 52.786 53.050 -0.019 0.000 0.869 151 N CB 1.083 39.560 38.487 -0.016 0.000 1.584 151 N HN -0.032 nan 8.380 nan 0.000 0.564 152 G N 0.170 108.965 108.800 -0.009 0.000 4.126 152 G HA2 0.401 4.362 3.960 0.003 0.000 0.282 152 G HA3 0.401 4.362 3.960 0.003 0.000 0.282 152 G C -0.842 174.058 174.900 0.001 0.000 1.221 152 G CA -0.116 44.980 45.100 -0.006 0.000 1.527 152 G HN 0.255 nan 8.290 nan 0.000 0.612 153 V N 1.100 121.011 119.914 -0.005 0.000 2.385 153 V HA 0.193 4.315 4.120 0.003 0.000 0.269 153 V C 0.329 176.433 176.094 0.017 0.000 1.043 153 V CA -0.806 61.502 62.300 0.013 0.000 0.906 153 V CB 1.133 32.956 31.823 0.001 0.000 0.995 153 V HN 0.553 nan 8.190 nan 0.000 0.467 154 E N 3.009 123.229 120.200 0.032 0.000 2.360 154 E HA 0.334 4.685 4.350 0.003 0.000 0.269 154 E C -0.725 175.908 176.600 0.056 0.000 1.022 154 E CA -0.042 56.375 56.400 0.029 0.000 0.887 154 E CB 1.359 31.072 29.700 0.022 0.000 0.990 154 E HN 0.491 nan 8.360 nan 0.000 0.426 155 V N 5.215 125.155 119.914 0.043 0.000 2.448 155 V HA 0.357 4.478 4.120 0.003 0.000 0.295 155 V C -0.296 175.815 176.094 0.029 0.000 1.025 155 V CA -0.556 61.788 62.300 0.072 0.000 0.859 155 V CB 1.190 33.043 31.823 0.051 0.000 0.988 155 V HN 0.546 nan 8.190 nan 0.000 0.431 156 I N 5.311 125.889 120.570 0.013 0.000 2.411 156 I HA 0.393 4.565 4.170 0.003 0.000 0.284 156 I C -0.576 175.515 176.117 -0.043 0.000 1.012 156 I CA -0.717 60.569 61.300 -0.023 0.000 1.119 156 I CB 1.983 39.959 38.000 -0.040 0.000 1.261 156 I HN 0.249 nan 8.210 nan 0.000 0.448 157 V N 5.717 125.611 119.914 -0.034 0.000 2.348 157 V HA 0.271 4.393 4.120 0.003 0.000 0.270 157 V C 0.336 176.418 176.094 -0.020 0.000 1.037 157 V CA -0.041 62.234 62.300 -0.041 0.000 0.872 157 V CB 1.493 33.290 31.823 -0.044 0.000 1.002 157 V HN 0.687 nan 8.190 nan 0.000 0.464 158 T N 4.889 119.422 114.554 -0.035 0.000 2.829 158 T HA 0.587 4.939 4.350 0.003 0.000 0.282 158 T C -0.678 174.025 174.700 0.004 0.000 0.990 158 T CA -0.199 61.890 62.100 -0.018 0.000 1.028 158 T CB 1.153 69.991 68.868 -0.049 0.000 0.951 158 T HN 0.826 nan 8.240 nan 0.000 0.460 159 D N -0.222 120.208 120.400 0.049 0.000 2.804 159 D HA 0.156 4.798 4.640 0.003 0.000 0.309 159 D C -0.548 175.756 176.300 0.007 0.000 1.311 159 D CA -0.391 53.657 54.000 0.079 0.000 0.765 159 D CB 0.886 41.791 40.800 0.175 0.000 1.293 159 D HN 0.818 nan 8.370 nan 0.000 0.434 160 H N -2.188 116.773 119.070 -0.182 0.000 3.627 160 H HA 0.343 4.901 4.556 0.003 0.000 0.262 160 H C -0.303 175.102 175.328 0.128 0.000 1.166 160 H CA -0.375 55.481 56.048 -0.320 0.000 1.122 160 H CB -0.211 29.469 29.762 -0.136 0.000 1.787 160 H HN 0.132 nan 8.280 nan 0.000 0.783 161 H N 1.291 120.399 119.070 0.062 0.000 2.597 161 H HA 0.184 4.741 4.556 0.002 0.000 0.370 161 H C 0.131 175.532 175.328 0.121 0.000 1.281 161 H CA -0.342 55.679 56.048 -0.046 0.000 1.422 161 H CB 1.061 30.834 29.762 0.018 0.000 1.524 161 H HN 0.168 nan 8.280 nan 0.000 0.607 162 T N 4.015 118.650 114.554 0.134 0.000 2.831 162 T HA 0.022 4.374 4.350 0.003 0.000 0.291 162 T C -2.063 172.665 174.700 0.046 0.000 0.981 162 T CA -0.929 61.215 62.100 0.074 0.000 1.174 162 T CB 0.101 68.957 68.868 -0.019 0.000 0.929 162 T HN 0.356 nan 8.240 nan 0.000 0.532 163 P HA 0.344 nan 4.420 nan 0.000 0.274 163 P C 0.668 177.958 177.300 -0.016 0.000 1.237 163 P CA -0.389 62.648 63.100 -0.106 0.000 0.793 163 P CB 0.581 32.154 31.700 -0.212 0.000 0.977 164 G N 0.988 109.804 108.800 0.026 0.000 2.582 164 G HA2 0.122 4.084 3.960 0.003 0.000 0.232 164 G HA3 0.122 4.084 3.960 0.003 0.000 0.232 164 G C 0.583 175.507 174.900 0.039 0.000 1.458 164 G CA -0.249 44.887 45.100 0.060 0.000 1.062 164 G HN 0.284 nan 8.290 nan 0.000 0.566 165 K N -0.341 120.078 120.400 0.032 0.000 1.965 165 K HA 0.067 4.389 4.320 0.003 0.000 0.214 165 K C 1.549 178.163 176.600 0.023 0.000 1.046 165 K CA 1.628 57.922 56.287 0.012 0.000 0.944 165 K CB -0.899 31.592 32.500 -0.015 0.000 0.726 165 K HN 0.593 nan 8.250 nan 0.000 0.441 166 T N -0.498 114.080 114.554 0.041 0.000 2.895 166 T HA 0.522 4.874 4.350 0.003 0.000 0.283 166 T C -2.708 172.100 174.700 0.180 0.000 1.014 166 T CA -2.536 59.611 62.100 0.079 0.000 1.037 166 T CB 1.847 70.751 68.868 0.059 0.000 1.006 166 T HN -0.213 nan 8.240 nan 0.000 0.468 167 P HA 0.330 nan 4.420 nan 0.000 0.273 167 P C -2.428 174.882 177.300 0.017 0.000 1.250 167 P CA -1.344 61.770 63.100 0.023 0.000 0.793 167 P CB -0.258 31.431 31.700 -0.018 0.000 1.011 168 P HA 0.356 nan 4.420 nan 0.000 0.280 168 P C -2.610 174.606 177.300 -0.140 0.000 1.272 168 P CA -1.942 60.911 63.100 -0.411 0.000 0.819 168 P CB -0.532 30.862 31.700 -0.511 0.000 1.122 169 P HA 0.297 nan 4.420 nan 0.000 0.271 169 P C 0.336 177.606 177.300 -0.049 0.000 1.244 169 P CA 1.004 64.080 63.100 -0.040 0.000 0.793 169 P CB -0.225 31.459 31.700 -0.027 0.000 0.984 170 G N -0.616 108.167 108.800 -0.029 0.000 2.710 170 G HA2 -0.176 3.785 3.960 0.003 0.000 0.668 170 G HA3 -0.176 3.785 3.960 0.003 0.000 0.668 170 G C -1.191 173.697 174.900 -0.020 0.000 1.320 170 G CA -0.873 44.214 45.100 -0.022 0.000 0.860 170 G HN 0.671 nan 8.290 nan 0.000 0.538 171 L N 0.525 121.739 121.223 -0.015 0.000 2.315 171 L HA 0.545 4.886 4.340 0.003 0.000 0.283 171 L C 0.421 177.281 176.870 -0.017 0.000 1.089 171 L CA -0.785 54.046 54.840 -0.015 0.000 0.833 171 L CB 0.602 42.652 42.059 -0.014 0.000 1.170 171 L HN 0.494 nan 8.230 nan 0.000 0.442 172 V N 5.844 125.749 119.914 -0.014 0.000 2.427 172 V HA 0.274 4.396 4.120 0.003 0.000 0.286 172 V C -0.022 176.080 176.094 0.013 0.000 1.034 172 V CA -0.514 61.783 62.300 -0.003 0.000 0.893 172 V CB 1.818 33.635 31.823 -0.009 0.000 0.982 172 V HN 0.457 nan 8.190 nan 0.000 0.452 173 V N 4.921 124.851 119.914 0.027 0.000 2.289 173 V HA 0.380 4.502 4.120 0.003 0.000 0.272 173 V C -0.694 175.444 176.094 0.073 0.000 1.026 173 V CA -0.504 61.810 62.300 0.023 0.000 0.807 173 V CB 0.531 32.345 31.823 -0.014 0.000 1.044 173 V HN 0.943 nan 8.190 nan 0.000 0.443 174 H N 6.408 125.468 119.070 -0.016 0.000 2.609 174 H HA 0.474 5.033 4.556 0.004 0.000 0.344 174 H C -1.807 173.525 175.328 0.008 0.000 1.040 174 H CA -1.547 54.505 56.048 0.007 0.000 1.216 174 H CB 3.279 33.048 29.762 0.012 0.000 1.529 174 H HN 0.243 nan 8.280 nan 0.000 0.519 175 P HA -0.137 nan 4.420 nan 0.000 0.218 175 P C 0.757 178.074 177.300 0.028 0.000 1.149 175 P CA 1.381 64.437 63.100 -0.073 0.000 0.817 175 P CB 0.215 31.857 31.700 -0.096 0.000 0.785 176 A N -0.470 122.431 122.820 0.134 0.000 2.209 176 A HA 0.053 4.374 4.320 0.003 0.000 0.212 176 A C 1.986 179.678 177.584 0.180 0.000 1.158 176 A CA 0.575 52.740 52.037 0.213 0.000 0.742 176 A CB -1.063 18.130 19.000 0.321 0.000 0.790 176 A HN 0.191 nan 8.150 nan 0.000 0.472 177 L N -0.267 121.064 121.223 0.180 0.000 2.818 177 L HA 0.139 4.481 4.340 0.003 0.000 0.243 177 L C -0.174 176.727 176.870 0.052 0.000 1.185 177 L CA -0.053 54.843 54.840 0.094 0.000 0.988 177 L CB 0.257 42.365 42.059 0.082 0.000 1.292 177 L HN 0.045 nan 8.230 nan 0.000 0.519 178 T N 1.067 115.646 114.554 0.041 0.000 2.832 178 T HA 0.224 4.576 4.350 0.003 0.000 0.313 178 T C -1.567 173.137 174.700 0.007 0.000 1.035 178 T CA -1.064 61.041 62.100 0.007 0.000 0.950 178 T CB 1.536 70.393 68.868 -0.019 0.000 0.984 178 T HN -0.055 nan 8.240 nan 0.000 0.486 179 P HA -0.234 nan 4.420 nan 0.000 0.239 179 P C 0.286 177.590 177.300 0.006 0.000 0.760 179 P CA 1.449 64.551 63.100 0.004 0.000 1.081 179 P CB 0.127 31.824 31.700 -0.005 0.000 0.756 180 D N -0.868 119.530 120.400 -0.003 0.000 3.179 180 D HA 0.289 4.930 4.640 0.003 0.000 0.267 180 D C -0.105 176.192 176.300 -0.005 0.000 1.348 180 D CA -0.089 53.910 54.000 -0.001 0.000 0.897 180 D CB -0.344 40.452 40.800 -0.007 0.000 1.062 180 D HN 0.011 nan 8.370 nan 0.000 0.494 181 L N 0.507 121.732 121.223 0.002 0.000 2.365 181 L HA 0.418 4.760 4.340 0.003 0.000 0.273 181 L C -0.275 176.614 176.870 0.032 0.000 1.000 181 L CA -0.251 54.589 54.840 -0.001 0.000 0.819 181 L CB 1.929 43.974 42.059 -0.024 0.000 1.284 181 L HN -0.291 nan 8.230 nan 0.000 0.418 182 K N 3.229 123.656 120.400 0.045 0.000 3.350 182 K HA 0.225 4.546 4.320 0.003 0.000 0.181 182 K C 0.036 176.727 176.600 0.152 0.000 1.064 182 K CA 0.016 56.368 56.287 0.109 0.000 0.839 182 K CB 0.947 33.520 32.500 0.122 0.000 0.819 182 K HN 0.678 nan 8.250 nan 0.000 0.523 183 E N 0.867 121.141 120.200 0.124 0.000 2.166 183 E HA 0.095 4.447 4.350 0.003 0.000 0.192 183 E C -0.427 176.351 176.600 0.296 0.000 0.967 183 E CA 0.638 57.145 56.400 0.179 0.000 0.840 183 E CB 0.308 30.047 29.700 0.066 0.000 0.795 183 E HN 0.083 nan 8.360 nan 0.000 0.470 184 K N 0.634 121.162 120.400 0.213 0.000 3.353 184 K HA -0.112 4.210 4.320 0.003 0.000 0.272 184 K C -2.578 174.172 176.600 0.251 0.000 1.071 184 K CA 0.719 57.136 56.287 0.218 0.000 0.789 184 K CB -2.036 30.609 32.500 0.242 0.000 1.325 184 K HN 0.340 nan 8.250 nan 0.000 0.464 185 P HA 0.133 nan 4.420 nan 0.000 0.276 185 P C 0.388 177.759 177.300 0.119 0.000 1.244 185 P CA -0.149 63.109 63.100 0.263 0.000 0.801 185 P CB 0.889 32.695 31.700 0.177 0.000 1.006 186 T N -2.355 112.208 114.554 0.015 0.000 2.852 186 T HA 0.357 4.709 4.350 0.003 0.000 0.281 186 T C 1.777 176.160 174.700 -0.528 0.000 0.993 186 T CA 0.078 61.919 62.100 -0.431 0.000 0.933 186 T CB 0.002 68.727 68.868 -0.238 0.000 1.187 186 T HN 0.418 nan 8.240 nan 0.000 0.559 187 G N 0.048 108.353 108.800 -0.825 0.000 2.469 187 G HA2 -0.077 3.885 3.960 0.003 0.000 0.219 187 G HA3 -0.077 3.885 3.960 0.003 0.000 0.219 187 G C 1.737 176.556 174.900 -0.135 0.000 1.150 187 G CA 0.900 45.791 45.100 -0.348 0.000 0.763 187 G HN 1.088 nan 8.290 nan 0.000 0.561 188 A N 0.641 123.404 122.820 -0.096 0.000 1.968 188 A HA 0.256 4.578 4.320 0.003 0.000 0.217 188 A C 2.647 180.280 177.584 0.082 0.000 1.169 188 A CA 1.852 53.884 52.037 -0.008 0.000 0.638 188 A CB -0.853 18.133 19.000 -0.022 0.000 0.812 188 A HN 0.507 nan 8.150 nan 0.000 0.446 189 G N -0.168 108.684 108.800 0.087 0.000 2.453 189 G HA2 -0.158 3.804 3.960 0.003 0.000 0.215 189 G HA3 -0.158 3.804 3.960 0.003 0.000 0.215 189 G C 1.516 176.589 174.900 0.288 0.000 1.201 189 G CA 1.319 46.593 45.100 0.289 0.000 0.784 189 G HN 0.291 nan 8.290 nan 0.000 0.545 190 V N 1.762 121.735 119.914 0.099 0.000 2.324 190 V HA -0.202 3.920 4.120 0.003 0.000 0.250 190 V C 3.344 179.472 176.094 0.057 0.000 1.060 190 V CA 2.169 64.490 62.300 0.034 0.000 1.042 190 V CB -0.945 30.855 31.823 -0.039 0.000 0.650 190 V HN 0.503 nan 8.190 nan 0.000 0.450 191 A N -0.678 122.181 122.820 0.065 0.000 1.933 191 A HA -0.225 4.096 4.320 0.003 0.000 0.218 191 A C 2.093 179.738 177.584 0.102 0.000 1.175 191 A CA 1.922 53.987 52.037 0.047 0.000 0.628 191 A CB -0.664 18.353 19.000 0.029 0.000 0.814 191 A HN 0.525 nan 8.150 nan 0.000 0.444 192 F N 0.632 120.609 119.950 0.044 0.000 2.102 192 F HA -0.128 4.400 4.527 0.002 0.000 0.298 192 F C 1.904 177.790 175.800 0.144 0.000 1.105 192 F CA 1.649 59.700 58.000 0.084 0.000 1.239 192 F CB -0.395 38.723 39.000 0.197 0.000 0.991 192 F HN 0.139 nan 8.300 nan 0.000 0.474 193 L N -0.312 121.029 121.223 0.196 0.000 2.042 193 L HA -0.255 4.086 4.340 0.003 0.000 0.210 193 L C 2.641 179.492 176.870 -0.032 0.000 1.076 193 L CA 1.015 55.890 54.840 0.058 0.000 0.749 193 L CB -0.795 41.235 42.059 -0.049 0.000 0.893 193 L HN 0.278 nan 8.230 nan 0.000 0.432 194 L N -0.221 120.978 121.223 -0.041 0.000 2.046 194 L HA -0.239 4.102 4.340 0.003 0.000 0.208 194 L C 2.545 179.350 176.870 -0.107 0.000 1.077 194 L CA 1.581 56.380 54.840 -0.067 0.000 0.747 194 L CB -0.174 41.850 42.059 -0.058 0.000 0.896 194 L HN 0.289 nan 8.230 nan 0.000 0.432 195 L N -0.905 120.208 121.223 -0.183 0.000 2.141 195 L HA -0.214 4.128 4.340 0.003 0.000 0.209 195 L C 2.182 178.807 176.870 -0.409 0.000 1.094 195 L CA 1.466 56.101 54.840 -0.342 0.000 0.763 195 L CB -0.756 40.997 42.059 -0.509 0.000 0.908 195 L HN 0.366 nan 8.230 nan 0.000 0.437 196 W N 0.632 121.611 121.300 -0.536 0.000 2.353 196 W HA -0.201 4.461 4.660 0.003 0.000 0.319 196 W C 2.507 178.898 176.519 -0.213 0.000 1.207 196 W CA 2.292 59.375 57.345 -0.438 0.000 1.291 196 W CB -1.070 28.136 29.460 -0.423 0.000 1.159 196 W HN 0.315 nan 8.180 nan 0.000 0.478 197 A N 0.591 123.461 122.820 0.084 0.000 1.903 197 A HA -0.270 4.052 4.320 0.003 0.000 0.219 197 A C 2.030 179.640 177.584 0.043 0.000 1.191 197 A CA 2.349 54.385 52.037 -0.003 0.000 0.638 197 A CB -1.389 17.572 19.000 -0.064 0.000 0.823 197 A HN 0.343 nan 8.150 nan 0.000 0.451 198 L N -0.606 120.632 121.223 0.025 0.000 2.127 198 L HA -0.190 4.152 4.340 0.003 0.000 0.211 198 L C 2.188 179.154 176.870 0.160 0.000 1.089 198 L CA 2.260 57.133 54.840 0.055 0.000 0.757 198 L CB -0.836 41.237 42.059 0.023 0.000 0.899 198 L HN 0.598 nan 8.230 nan 0.000 0.434 199 H N -1.376 117.706 119.070 0.021 0.000 2.395 199 H HA -0.072 4.486 4.556 0.003 0.000 0.299 199 H C 1.861 177.229 175.328 0.068 0.000 1.070 199 H CA 0.718 56.786 56.048 0.033 0.000 1.356 199 H CB 0.463 30.235 29.762 0.017 0.000 1.401 199 H HN 0.423 nan 8.280 nan 0.000 0.524 200 E N 1.437 121.769 120.200 0.221 0.000 2.007 200 E HA -0.158 4.194 4.350 0.003 0.000 0.203 200 E C 1.213 177.852 176.600 0.065 0.000 1.020 200 E CA 0.937 57.410 56.400 0.121 0.000 0.845 200 E CB -0.137 29.588 29.700 0.042 0.000 0.779 200 E HN 0.534 nan 8.360 nan 0.000 0.466 201 R N 0.234 120.759 120.500 0.042 0.000 2.801 201 R HA 0.120 4.462 4.340 0.003 0.000 0.273 201 R C 1.048 177.365 176.300 0.028 0.000 1.080 201 R CA 0.095 56.209 56.100 0.023 0.000 1.197 201 R CB 0.476 30.783 30.300 0.012 0.000 1.109 201 R HN 0.257 nan 8.270 nan 0.000 0.535 202 L N -1.400 119.831 121.223 0.012 0.000 4.549 202 L HA -0.242 4.100 4.340 0.003 0.000 0.390 202 L C 0.935 177.798 176.870 -0.012 0.000 0.767 202 L CA 1.099 55.939 54.840 0.001 0.000 2.397 202 L CB -1.887 40.174 42.059 0.004 0.000 1.175 202 L HN 1.274 nan 8.230 nan 0.000 0.633 203 G N 1.244 110.045 108.800 0.002 0.000 2.354 203 G HA2 -0.189 3.773 3.960 0.003 0.000 0.278 203 G HA3 -0.189 3.773 3.960 0.003 0.000 0.278 203 G C -0.506 174.376 174.900 -0.031 0.000 0.953 203 G CA 0.656 45.756 45.100 -0.000 0.000 1.346 203 G HN 0.302 nan 8.290 nan 0.000 0.467 204 L N 1.304 122.495 121.223 -0.053 0.000 2.350 204 L HA 0.606 4.948 4.340 0.003 0.000 0.260 204 L C -1.999 174.838 176.870 -0.055 0.000 1.015 204 L CA -2.678 52.078 54.840 -0.139 0.000 0.821 204 L CB 2.236 44.054 42.059 -0.403 0.000 1.370 204 L HN 0.069 nan 8.230 nan 0.000 0.416 205 P HA 0.141 nan 4.420 nan 0.000 0.269 205 P C -2.570 174.773 177.300 0.072 0.000 1.217 205 P CA -0.874 62.245 63.100 0.032 0.000 0.783 205 P CB -0.282 31.426 31.700 0.013 0.000 0.898 206 P HA 0.070 nan 4.420 nan 0.000 0.266 206 P C -2.158 174.949 177.300 -0.321 0.000 1.195 206 P CA -0.767 62.123 63.100 -0.351 0.000 0.768 206 P CB -0.694 30.752 31.700 -0.424 0.000 0.838 207 P HA 0.112 nan 4.420 nan 0.000 0.238 207 P C 0.677 178.016 177.300 0.065 0.000 1.714 207 P CA 0.235 63.209 63.100 -0.211 0.000 0.908 207 P CB -0.441 30.868 31.700 -0.651 0.000 1.893 208 L N 0.119 121.360 121.223 0.029 0.000 2.127 208 L HA -0.195 4.146 4.340 0.003 0.000 0.211 208 L C 2.325 179.321 176.870 0.210 0.000 1.089 208 L CA 1.498 56.417 54.840 0.131 0.000 0.757 208 L CB -0.672 41.404 42.059 0.028 0.000 0.899 208 L HN 0.256 nan 8.230 nan 0.000 0.434 209 E N 0.084 120.427 120.200 0.238 0.000 2.333 209 E HA -0.249 4.102 4.350 0.003 0.000 0.200 209 E C 1.211 177.968 176.600 0.262 0.000 1.010 209 E CA 1.347 57.844 56.400 0.161 0.000 0.841 209 E CB 0.066 29.866 29.700 0.168 0.000 0.757 209 E HN 0.543 nan 8.360 nan 0.000 0.508 210 Y N -1.323 119.181 120.300 0.339 0.000 2.507 210 Y HA 0.371 4.923 4.550 0.003 0.000 0.254 210 Y C 1.754 177.715 175.900 0.102 0.000 1.171 210 Y CA 0.193 58.536 58.100 0.404 0.000 1.238 210 Y CB 0.221 38.936 38.460 0.426 0.000 1.148 210 Y HN 0.115 nan 8.280 nan 0.000 0.525 211 A N 0.449 123.298 122.820 0.048 0.000 1.969 211 A HA -0.206 4.116 4.320 0.003 0.000 0.218 211 A C 1.846 179.293 177.584 -0.229 0.000 1.169 211 A CA 1.935 53.743 52.037 -0.381 0.000 0.635 211 A CB -0.557 18.269 19.000 -0.290 0.000 0.810 211 A HN 0.515 nan 8.150 nan 0.000 0.445 212 D N 0.857 121.220 120.400 -0.061 0.000 2.088 212 D HA -0.231 4.411 4.640 0.003 0.000 0.191 212 D C 1.749 178.018 176.300 -0.052 0.000 0.992 212 D CA 1.528 55.498 54.000 -0.050 0.000 0.831 212 D CB -0.960 39.840 40.800 -0.000 0.000 0.973 212 D HN 0.407 nan 8.370 nan 0.000 0.447 213 L N 0.482 121.719 121.223 0.023 0.000 1.978 213 L HA -0.278 4.063 4.340 0.003 0.000 0.218 213 L C 2.809 179.634 176.870 -0.075 0.000 1.075 213 L CA 1.845 56.667 54.840 -0.029 0.000 0.767 213 L CB -0.840 41.187 42.059 -0.054 0.000 0.890 213 L HN 0.186 nan 8.230 nan 0.000 0.434 214 A N -0.349 122.401 122.820 -0.117 0.000 1.948 214 A HA -0.263 4.059 4.320 0.003 0.000 0.220 214 A C 2.471 179.950 177.584 -0.176 0.000 1.177 214 A CA 2.137 54.069 52.037 -0.174 0.000 0.636 214 A CB -0.794 17.947 19.000 -0.431 0.000 0.815 214 A HN 0.504 nan 8.150 nan 0.000 0.449 215 A N -0.808 121.894 122.820 -0.196 0.000 1.898 215 A HA 0.048 4.370 4.320 0.003 0.000 0.216 215 A C 2.232 179.750 177.584 -0.111 0.000 1.181 215 A CA 1.641 53.580 52.037 -0.164 0.000 0.620 215 A CB -0.895 18.010 19.000 -0.158 0.000 0.819 215 A HN 0.394 nan 8.150 nan 0.000 0.442 216 V N 0.013 119.867 119.914 -0.099 0.000 2.295 216 V HA -0.203 3.919 4.120 0.003 0.000 0.246 216 V C 2.818 178.879 176.094 -0.055 0.000 1.049 216 V CA 2.070 64.323 62.300 -0.079 0.000 1.024 216 V CB -1.412 30.366 31.823 -0.076 0.000 0.648 216 V HN 0.614 nan 8.190 nan 0.000 0.447 217 G N -0.564 108.205 108.800 -0.052 0.000 2.422 217 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 217 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 217 G C 1.672 176.556 174.900 -0.026 0.000 1.146 217 G CA 1.524 46.605 45.100 -0.033 0.000 0.769 217 G HN 0.494 nan 8.290 nan 0.000 0.547 218 T N 1.524 116.053 114.554 -0.041 0.000 2.674 218 T HA -0.065 4.287 4.350 0.003 0.000 0.265 218 T C 2.393 177.084 174.700 -0.016 0.000 1.039 218 T CA 1.127 63.213 62.100 -0.024 0.000 1.150 218 T CB -0.206 68.635 68.868 -0.046 0.000 0.864 218 T HN 0.245 nan 8.240 nan 0.000 0.427 219 I N 1.582 122.128 120.570 -0.040 0.000 2.226 219 I HA -0.187 3.985 4.170 0.003 0.000 0.245 219 I C 2.997 179.096 176.117 -0.030 0.000 1.100 219 I CA 1.029 62.301 61.300 -0.047 0.000 1.374 219 I CB -0.607 37.352 38.000 -0.069 0.000 1.057 219 I HN 0.204 nan 8.210 nan 0.000 0.413 220 A N 0.093 122.904 122.820 -0.016 0.000 1.892 220 A HA -0.274 4.048 4.320 0.003 0.000 0.218 220 A C 1.934 179.536 177.584 0.030 0.000 1.188 220 A CA 2.098 54.140 52.037 0.009 0.000 0.631 220 A CB -0.570 18.439 19.000 0.014 0.000 0.822 220 A HN 0.373 nan 8.150 nan 0.000 0.447 221 D N 0.068 120.494 120.400 0.043 0.000 2.319 221 D HA 0.151 4.793 4.640 0.003 0.000 0.230 221 D C 0.705 177.040 176.300 0.057 0.000 1.094 221 D CA 0.906 54.953 54.000 0.079 0.000 0.856 221 D CB -0.073 40.820 40.800 0.155 0.000 0.915 221 D HN 0.574 nan 8.370 nan 0.000 0.517 222 V N -1.455 118.471 119.914 0.021 0.000 5.637 222 V HA -0.295 3.827 4.120 0.003 0.000 0.246 222 V C 0.523 176.619 176.094 0.003 0.000 0.678 222 V CA 0.150 62.448 62.300 -0.003 0.000 0.578 222 V CB -2.961 28.858 31.823 -0.008 0.000 0.235 222 V HN 0.208 nan 8.190 nan 0.000 0.609 223 A N 2.357 125.193 122.820 0.026 0.000 2.366 223 A HA 0.661 4.983 4.320 0.003 0.000 0.250 223 A C 0.034 177.611 177.584 -0.012 0.000 1.099 223 A CA -0.292 51.771 52.037 0.043 0.000 0.794 223 A CB -0.434 18.621 19.000 0.092 0.000 1.056 223 A HN 0.551 nan 8.150 nan 0.000 0.499 224 P HA -0.145 nan 4.420 nan 0.000 0.216 224 P C 0.613 177.881 177.300 -0.054 0.000 1.154 224 P CA 1.287 64.261 63.100 -0.211 0.000 0.865 224 P CB -0.060 31.331 31.700 -0.515 0.000 0.789 225 L N -3.468 117.810 121.223 0.092 0.000 3.730 225 L HA -0.169 4.173 4.340 0.003 0.000 0.410 225 L C 0.404 177.412 176.870 0.230 0.000 1.234 225 L CA -0.116 54.793 54.840 0.115 0.000 0.911 225 L CB -1.096 40.981 42.059 0.031 0.000 1.942 225 L HN 0.319 nan 8.230 nan 0.000 0.860 226 W N -2.091 119.222 121.300 0.023 0.000 2.782 226 W HA 0.527 5.188 4.660 0.002 0.000 0.268 226 W C 0.804 177.351 176.519 0.047 0.000 1.043 226 W CA 0.727 58.088 57.345 0.027 0.000 1.387 226 W CB -1.048 28.430 29.460 0.030 0.000 0.904 226 W HN 0.039 nan 8.180 nan 0.000 0.625 227 G N 1.340 110.321 108.800 0.303 0.000 3.182 227 G HA2 0.106 4.068 3.960 0.003 0.000 0.167 227 G HA3 0.106 4.068 3.960 0.003 0.000 0.167 227 G C 0.641 175.640 174.900 0.165 0.000 1.537 227 G CA 0.294 45.423 45.100 0.048 0.000 1.046 227 G HN 0.223 nan 8.290 nan 0.000 0.580 228 W N 1.336 122.662 121.300 0.043 0.000 2.421 228 W HA -0.049 4.613 4.660 0.003 0.000 0.270 228 W C 1.361 177.933 176.519 0.090 0.000 1.233 228 W CA 0.963 58.346 57.345 0.064 0.000 1.226 228 W CB -0.777 28.726 29.460 0.073 0.000 1.121 228 W HN 0.261 nan 8.180 nan 0.000 0.579 229 N N 1.580 120.244 118.700 -0.061 0.000 2.061 229 N HA -0.225 4.517 4.740 0.003 0.000 0.193 229 N C 1.858 177.231 175.510 -0.228 0.000 1.030 229 N CA 2.220 55.148 53.050 -0.203 0.000 0.856 229 N CB -0.681 37.862 38.487 0.095 0.000 1.023 229 N HN 0.337 nan 8.380 nan 0.000 0.424 230 R N 0.745 121.199 120.500 -0.077 0.000 2.096 230 R HA -0.087 4.255 4.340 0.003 0.000 0.240 230 R C 2.284 178.507 176.300 -0.129 0.000 1.139 230 R CA 1.582 57.644 56.100 -0.063 0.000 0.952 230 R CB -0.372 29.932 30.300 0.007 0.000 0.854 230 R HN 0.227 nan 8.270 nan 0.000 0.436 231 A N 1.288 124.009 122.820 -0.164 0.000 1.902 231 A HA -0.135 4.187 4.320 0.003 0.000 0.217 231 A C 2.092 179.515 177.584 -0.269 0.000 1.181 231 A CA 0.936 52.878 52.037 -0.159 0.000 0.623 231 A CB -0.532 18.416 19.000 -0.087 0.000 0.818 231 A HN 0.255 nan 8.150 nan 0.000 0.443 232 L N 0.151 121.061 121.223 -0.521 0.000 1.994 232 L HA -0.111 4.230 4.340 0.003 0.000 0.208 232 L C 2.454 179.107 176.870 -0.361 0.000 1.071 232 L CA 2.112 56.596 54.840 -0.593 0.000 0.745 232 L CB -0.946 40.536 42.059 -0.960 0.000 0.892 232 L HN 0.261 nan 8.230 nan 0.000 0.431 233 V N 0.748 120.493 119.914 -0.282 0.000 2.233 233 V HA -0.346 3.776 4.120 0.003 0.000 0.247 233 V C 2.709 178.730 176.094 -0.121 0.000 1.050 233 V CA 2.318 64.515 62.300 -0.172 0.000 1.010 233 V CB -0.684 31.068 31.823 -0.119 0.000 0.637 233 V HN 0.494 nan 8.190 nan 0.000 0.444 234 K N 0.011 120.349 120.400 -0.103 0.000 2.059 234 K HA -0.324 3.998 4.320 0.003 0.000 0.212 234 K C 2.177 178.740 176.600 -0.062 0.000 1.050 234 K CA 2.397 58.646 56.287 -0.064 0.000 0.927 234 K CB -0.227 32.241 32.500 -0.053 0.000 0.714 234 K HN 0.500 nan 8.250 nan 0.000 0.447 235 E N -0.163 119.982 120.200 -0.091 0.000 2.077 235 E HA -0.110 4.242 4.350 0.003 0.000 0.193 235 E C 1.818 178.368 176.600 -0.084 0.000 0.989 235 E CA 1.932 58.285 56.400 -0.078 0.000 0.800 235 E CB -0.704 28.942 29.700 -0.089 0.000 0.746 235 E HN 0.415 nan 8.360 nan 0.000 0.452 236 G N 1.119 109.843 108.800 -0.127 0.000 2.453 236 G HA2 -0.234 3.727 3.960 0.003 0.000 0.215 236 G HA3 -0.234 3.727 3.960 0.003 0.000 0.215 236 G C 1.668 176.534 174.900 -0.057 0.000 1.201 236 G CA 1.052 46.080 45.100 -0.119 0.000 0.784 236 G HN 0.314 nan 8.290 nan 0.000 0.545 237 L N 0.912 122.120 121.223 -0.024 0.000 2.021 237 L HA -0.232 4.110 4.340 0.003 0.000 0.215 237 L C 3.439 180.384 176.870 0.124 0.000 1.074 237 L CA 1.407 56.298 54.840 0.086 0.000 0.760 237 L CB -0.532 41.594 42.059 0.111 0.000 0.889 237 L HN 0.326 nan 8.230 nan 0.000 0.433 238 A N -0.095 122.754 122.820 0.047 0.000 1.940 238 A HA -0.217 4.105 4.320 0.003 0.000 0.219 238 A C 2.329 179.927 177.584 0.022 0.000 1.176 238 A CA 1.718 53.774 52.037 0.032 0.000 0.631 238 A CB -0.475 18.524 19.000 -0.001 0.000 0.814 238 A HN 0.385 nan 8.150 nan 0.000 0.446 239 R N -0.815 119.681 120.500 -0.007 0.000 2.275 239 R HA 0.241 4.583 4.340 0.003 0.000 0.199 239 R C 1.696 177.966 176.300 -0.050 0.000 0.989 239 R CA 0.381 56.457 56.100 -0.040 0.000 1.016 239 R CB -0.264 29.997 30.300 -0.064 0.000 0.918 239 R HN 0.567 nan 8.270 nan 0.000 0.473 240 I N 1.546 122.107 120.570 -0.016 0.000 2.069 240 I HA -0.175 3.996 4.170 0.003 0.000 0.237 240 I C -1.204 174.909 176.117 -0.005 0.000 1.053 240 I CA 0.649 61.917 61.300 -0.054 0.000 1.311 240 I CB -1.068 36.814 38.000 -0.196 0.000 1.030 240 I HN -0.071 nan 8.210 nan 0.000 0.398 241 P HA -0.022 nan 4.420 nan 0.000 0.257 241 P C -0.280 177.018 177.300 -0.003 0.000 1.189 241 P CA 0.935 64.084 63.100 0.081 0.000 0.780 241 P CB 0.266 32.021 31.700 0.093 0.000 0.772 242 A N 2.258 125.060 122.820 -0.029 0.000 2.734 242 A HA -0.114 4.208 4.320 0.003 0.000 0.296 242 A C 1.006 178.509 177.584 -0.135 0.000 1.474 242 A CA 0.775 52.769 52.037 -0.072 0.000 0.735 242 A CB -2.224 16.741 19.000 -0.058 0.000 1.062 242 A HN 0.578 nan 8.150 nan 0.000 0.463 243 S N -0.425 115.169 115.700 -0.176 0.000 2.596 243 S HA 0.602 5.074 4.470 0.003 0.000 0.262 243 S C 1.246 175.548 174.600 -0.497 0.000 1.218 243 S CA 0.416 58.424 58.200 -0.320 0.000 0.998 243 S CB 0.878 63.896 63.200 -0.304 0.000 1.060 243 S HN 1.180 nan 8.310 nan 0.000 0.552 244 S N -0.418 114.686 115.700 -0.993 0.000 2.548 244 S HA 0.200 4.671 4.470 0.003 0.000 0.215 244 S C -0.695 173.327 174.600 -0.962 0.000 0.976 244 S CA -0.288 57.216 58.200 -1.160 0.000 0.908 244 S CB -0.366 61.785 63.200 -1.748 0.000 0.781 244 S HN 0.707 nan 8.310 nan 0.000 0.519 245 W N 1.792 123.023 121.300 -0.114 0.000 2.299 245 W HA 0.459 5.121 4.660 0.003 0.000 0.319 245 W C 1.179 177.656 176.519 -0.070 0.000 1.008 245 W CA -1.145 56.142 57.345 -0.097 0.000 1.384 245 W CB 0.069 29.458 29.460 -0.118 0.000 1.220 245 W HN -0.149 nan 8.180 nan 0.000 0.402 246 V N 1.483 121.457 119.914 0.100 0.000 2.277 246 V HA -0.299 3.823 4.120 0.003 0.000 0.253 246 V C 2.160 178.288 176.094 0.058 0.000 1.067 246 V CA 2.399 64.727 62.300 0.047 0.000 1.047 246 V CB -1.477 30.368 31.823 0.037 0.000 0.649 246 V HN 0.767 nan 8.190 nan 0.000 0.447 247 G N 0.465 109.314 108.800 0.082 0.000 2.513 247 G HA2 -0.324 3.638 3.960 0.003 0.000 0.219 247 G HA3 -0.324 3.638 3.960 0.003 0.000 0.219 247 G C 1.551 176.480 174.900 0.048 0.000 1.160 247 G CA 1.599 46.733 45.100 0.057 0.000 0.767 247 G HN 0.561 nan 8.290 nan 0.000 0.571 248 L N 0.353 121.624 121.223 0.079 0.000 2.156 248 L HA 0.205 4.547 4.340 0.003 0.000 0.208 248 L C 2.688 179.556 176.870 -0.004 0.000 1.095 248 L CA 1.869 56.734 54.840 0.041 0.000 0.770 248 L CB -0.527 41.592 42.059 0.101 0.000 0.914 248 L HN 0.289 nan 8.230 nan 0.000 0.439 249 R N -0.718 119.785 120.500 0.005 0.000 2.061 249 R HA -0.102 4.240 4.340 0.003 0.000 0.230 249 R C 2.297 178.598 176.300 0.000 0.000 1.140 249 R CA 1.720 57.811 56.100 -0.015 0.000 0.940 249 R CB -0.462 29.823 30.300 -0.025 0.000 0.839 249 R HN 0.372 nan 8.270 nan 0.000 0.429 250 L N 0.978 122.205 121.223 0.007 0.000 2.021 250 L HA -0.262 4.079 4.340 0.003 0.000 0.215 250 L C 2.620 179.499 176.870 0.014 0.000 1.074 250 L CA 1.146 55.993 54.840 0.011 0.000 0.760 250 L CB -0.594 41.472 42.059 0.013 0.000 0.889 250 L HN 0.319 nan 8.230 nan 0.000 0.433 251 L N 0.058 121.288 121.223 0.011 0.000 1.989 251 L HA -0.190 4.152 4.340 0.003 0.000 0.211 251 L C 2.696 179.571 176.870 0.009 0.000 1.071 251 L CA 2.093 56.940 54.840 0.011 0.000 0.749 251 L CB -0.712 41.348 42.059 0.002 0.000 0.890 251 L HN 0.175 nan 8.230 nan 0.000 0.431 252 A N -1.003 121.804 122.820 -0.021 0.000 1.917 252 A HA -0.283 4.039 4.320 0.003 0.000 0.219 252 A C 2.182 179.819 177.584 0.089 0.000 1.182 252 A CA 2.104 54.127 52.037 -0.023 0.000 0.633 252 A CB -0.697 18.225 19.000 -0.130 0.000 0.819 252 A HN 0.635 nan 8.150 nan 0.000 0.448 253 E N -0.534 119.704 120.200 0.064 0.000 2.017 253 E HA -0.083 4.269 4.350 0.003 0.000 0.193 253 E C 2.417 179.049 176.600 0.054 0.000 0.997 253 E CA 0.928 57.366 56.400 0.064 0.000 0.804 253 E CB -0.338 29.384 29.700 0.037 0.000 0.757 253 E HN 0.597 nan 8.360 nan 0.000 0.448 254 A N 1.013 123.856 122.820 0.038 0.000 1.927 254 A HA -0.209 4.112 4.320 0.003 0.000 0.220 254 A C 2.345 179.959 177.584 0.050 0.000 1.185 254 A CA 2.018 54.074 52.037 0.032 0.000 0.639 254 A CB -0.853 18.163 19.000 0.028 0.000 0.820 254 A HN 0.248 nan 8.150 nan 0.000 0.451 255 V N -3.331 116.625 119.914 0.070 0.000 3.646 255 V HA 0.502 4.624 4.120 0.003 0.000 0.277 255 V C 1.290 177.441 176.094 0.096 0.000 1.274 255 V CA 0.258 62.610 62.300 0.086 0.000 1.164 255 V CB -1.256 30.623 31.823 0.093 0.000 0.926 255 V HN 1.554 nan 8.190 nan 0.000 0.442 256 G N 0.039 108.893 108.800 0.089 0.000 2.295 256 G HA2 -0.362 3.599 3.960 0.003 0.000 0.287 256 G HA3 -0.362 3.599 3.960 0.003 0.000 0.287 256 G C -0.167 174.797 174.900 0.107 0.000 1.055 256 G CA 0.384 45.531 45.100 0.078 0.000 0.922 256 G HN 0.945 nan 8.290 nan 0.000 0.503 257 Y N 0.603 120.907 120.300 0.007 0.000 2.721 257 Y HA 0.359 4.911 4.550 0.003 0.000 0.329 257 Y C 1.525 177.422 175.900 -0.005 0.000 1.211 257 Y CA 1.323 59.424 58.100 0.002 0.000 1.512 257 Y CB 1.088 39.546 38.460 -0.002 0.000 1.249 257 Y HN 0.158 nan 8.280 nan 0.000 0.549 258 T N 2.481 116.707 114.554 -0.547 0.000 3.042 258 T HA 0.276 4.628 4.350 0.003 0.000 0.245 258 T C 1.124 175.359 174.700 -0.775 0.000 1.029 258 T CA 0.974 62.787 62.100 -0.479 0.000 1.120 258 T CB -0.366 68.349 68.868 -0.255 0.000 0.917 258 T HN 1.009 nan 8.240 nan 0.000 0.467 259 G N 0.713 108.761 108.800 -1.253 0.000 3.254 259 G HA2 -0.006 3.955 3.960 0.003 0.000 0.219 259 G HA3 -0.006 3.955 3.960 0.003 0.000 0.219 259 G C -0.116 174.582 174.900 -0.336 0.000 0.964 259 G CA -0.536 44.039 45.100 -0.876 0.000 0.823 259 G HN 0.451 nan 8.290 nan 0.000 0.579 260 K N 0.712 120.948 120.400 -0.273 0.000 2.380 260 K HA 0.555 4.876 4.320 0.003 0.000 0.267 260 K C 1.497 178.148 176.600 0.085 0.000 0.990 260 K CA 0.311 56.563 56.287 -0.058 0.000 0.946 260 K CB 1.295 33.764 32.500 -0.053 0.000 0.937 260 K HN 0.223 nan 8.250 nan 0.000 0.491 261 A N 2.283 125.121 122.820 0.029 0.000 1.975 261 A HA -0.043 4.279 4.320 0.003 0.000 0.215 261 A C 1.919 179.471 177.584 -0.053 0.000 1.170 261 A CA 0.658 52.703 52.037 0.013 0.000 0.656 261 A CB -0.150 18.831 19.000 -0.032 0.000 0.821 261 A HN 0.471 nan 8.150 nan 0.000 0.449 262 V N 0.740 120.600 119.914 -0.090 0.000 2.594 262 V HA -0.250 3.871 4.120 0.003 0.000 0.253 262 V C 2.172 178.207 176.094 -0.098 0.000 1.069 262 V CA 2.099 64.275 62.300 -0.207 0.000 1.082 262 V CB -0.892 30.851 31.823 -0.134 0.000 0.680 262 V HN 0.633 nan 8.190 nan 0.000 0.469 263 E N -0.245 119.981 120.200 0.043 0.000 2.208 263 E HA -0.111 4.241 4.350 0.003 0.000 0.193 263 E C 2.217 178.886 176.600 0.115 0.000 0.988 263 E CA 0.982 57.465 56.400 0.138 0.000 0.828 263 E CB -0.039 29.806 29.700 0.242 0.000 0.763 263 E HN 0.481 nan 8.360 nan 0.000 0.478 264 V N 1.222 121.171 119.914 0.058 0.000 2.346 264 V HA -0.149 3.973 4.120 0.003 0.000 0.244 264 V C 2.282 178.361 176.094 -0.025 0.000 1.037 264 V CA 1.685 63.975 62.300 -0.017 0.000 1.029 264 V CB -0.369 31.419 31.823 -0.058 0.000 0.663 264 V HN 0.279 nan 8.190 nan 0.000 0.454 265 A N -1.064 121.697 122.820 -0.097 0.000 1.930 265 A HA -0.096 4.225 4.320 0.003 0.000 0.217 265 A C 2.027 179.636 177.584 0.041 0.000 1.175 265 A CA 1.636 53.581 52.037 -0.152 0.000 0.627 265 A CB -0.494 18.253 19.000 -0.422 0.000 0.815 265 A HN 0.564 nan 8.150 nan 0.000 0.443 266 F N -2.174 117.788 119.950 0.021 0.000 2.720 266 F HA 0.184 4.712 4.527 0.002 0.000 0.301 266 F C 2.376 178.187 175.800 0.019 0.000 1.103 266 F CA -0.155 57.855 58.000 0.017 0.000 1.291 266 F CB 0.455 39.465 39.000 0.017 0.000 1.086 266 F HN 0.116 nan 8.300 nan 0.000 0.592 267 R N -0.576 120.045 120.500 0.202 0.000 2.444 267 R HA 0.247 4.588 4.340 0.003 0.000 0.201 267 R C 1.760 178.110 176.300 0.083 0.000 0.861 267 R CA 0.207 56.384 56.100 0.129 0.000 1.034 267 R CB 0.303 30.679 30.300 0.126 0.000 1.347 267 R HN 0.178 nan 8.270 nan 0.000 0.659 268 I N 0.961 121.567 120.570 0.061 0.000 2.339 268 I HA -0.010 4.162 4.170 0.003 0.000 0.245 268 I C 2.468 178.596 176.117 0.018 0.000 1.096 268 I CA 1.038 62.349 61.300 0.018 0.000 1.408 268 I CB -0.294 37.683 38.000 -0.039 0.000 1.092 268 I HN 0.122 nan 8.210 nan 0.000 0.423 269 A N 1.631 124.467 122.820 0.026 0.000 1.902 269 A HA -0.082 4.240 4.320 0.003 0.000 0.217 269 A C -0.015 177.595 177.584 0.044 0.000 1.181 269 A CA 1.604 53.658 52.037 0.029 0.000 0.623 269 A CB -1.854 17.165 19.000 0.032 0.000 0.818 269 A HN 0.249 nan 8.150 nan 0.000 0.443 270 P HA -0.149 nan 4.420 nan 0.000 0.215 270 P C 1.627 178.941 177.300 0.024 0.000 1.153 270 P CA 1.409 64.538 63.100 0.048 0.000 0.853 270 P CB -0.078 31.656 31.700 0.057 0.000 0.788 271 R N -0.682 119.833 120.500 0.025 0.000 2.105 271 R HA -0.072 4.270 4.340 0.003 0.000 0.239 271 R C 2.220 178.529 176.300 0.014 0.000 1.135 271 R CA 1.253 57.363 56.100 0.015 0.000 0.967 271 R CB -0.783 29.534 30.300 0.027 0.000 0.861 271 R HN 0.185 nan 8.270 nan 0.000 0.442 272 I N 0.465 121.046 120.570 0.018 0.000 2.406 272 I HA -0.214 3.958 4.170 0.003 0.000 0.249 272 I C 1.471 177.606 176.117 0.029 0.000 1.122 272 I CA 0.824 62.136 61.300 0.020 0.000 1.431 272 I CB -0.241 37.768 38.000 0.015 0.000 1.087 272 I HN 0.209 nan 8.210 nan 0.000 0.424 273 N N 1.299 120.020 118.700 0.034 0.000 2.270 273 N HA -0.060 4.681 4.740 0.003 0.000 0.181 273 N C 1.956 177.478 175.510 0.020 0.000 1.016 273 N CA 1.276 54.353 53.050 0.045 0.000 0.870 273 N CB -0.172 38.344 38.487 0.050 0.000 0.979 273 N HN 0.282 nan 8.380 nan 0.000 0.431 274 A N 1.370 124.190 122.820 0.000 0.000 1.948 274 A HA -0.109 4.213 4.320 0.003 0.000 0.220 274 A C 2.398 179.964 177.584 -0.030 0.000 1.177 274 A CA 1.960 53.980 52.037 -0.027 0.000 0.636 274 A CB -0.682 18.297 19.000 -0.034 0.000 0.815 274 A HN 0.328 nan 8.150 nan 0.000 0.449 275 A N 0.315 123.129 122.820 -0.010 0.000 1.858 275 A HA -0.114 4.208 4.320 0.003 0.000 0.216 275 A C 2.563 180.138 177.584 -0.016 0.000 1.190 275 A CA 2.532 54.565 52.037 -0.008 0.000 0.617 275 A CB -1.121 17.883 19.000 0.007 0.000 0.827 275 A HN 1.089 nan 8.150 nan 0.000 0.443 276 S N -0.039 115.656 115.700 -0.008 0.000 2.382 276 S HA -0.192 4.279 4.470 0.003 0.000 0.228 276 S C 1.919 176.455 174.600 -0.106 0.000 1.027 276 S CA 1.237 59.403 58.200 -0.057 0.000 0.991 276 S CB -0.554 62.630 63.200 -0.025 0.000 0.823 276 S HN 0.583 nan 8.310 nan 0.000 0.469 277 R N 0.644 121.095 120.500 -0.083 0.000 2.241 277 R HA 0.155 4.497 4.340 0.003 0.000 0.224 277 R C 1.020 177.238 176.300 -0.137 0.000 1.101 277 R CA 1.010 57.037 56.100 -0.121 0.000 0.995 277 R CB -0.400 29.823 30.300 -0.128 0.000 0.870 277 R HN 0.468 nan 8.270 nan 0.000 0.463 278 L N -0.597 120.585 121.223 -0.069 0.000 3.014 278 L HA 0.293 4.635 4.340 0.003 0.000 0.263 278 L C 0.499 177.393 176.870 0.041 0.000 1.207 278 L CA -0.197 54.656 54.840 0.021 0.000 1.017 278 L CB 1.019 43.081 42.059 0.004 0.000 1.360 278 L HN 0.268 nan 8.230 nan 0.000 0.560 279 G N 1.410 110.208 108.800 -0.004 0.000 2.272 279 G HA2 -0.277 3.685 3.960 0.003 0.000 0.280 279 G HA3 -0.277 3.685 3.960 0.003 0.000 0.280 279 G C 0.180 175.062 174.900 -0.030 0.000 1.067 279 G CA 0.328 45.410 45.100 -0.031 0.000 0.902 279 G HN 0.407 nan 8.290 nan 0.000 0.500 280 E N -1.167 119.025 120.200 -0.013 0.000 3.067 280 E HA 0.615 4.966 4.350 0.003 0.000 0.188 280 E C 1.791 178.397 176.600 0.010 0.000 0.964 280 E CA 0.882 57.279 56.400 -0.004 0.000 1.286 280 E CB -0.194 29.503 29.700 -0.005 0.000 1.051 280 E HN 0.657 nan 8.360 nan 0.000 0.465 281 A N 0.655 123.488 122.820 0.022 0.000 1.869 281 A HA -0.307 4.014 4.320 0.003 0.000 0.218 281 A C 1.731 179.327 177.584 0.021 0.000 1.203 281 A CA 2.169 54.227 52.037 0.034 0.000 0.638 281 A CB -0.418 18.617 19.000 0.060 0.000 0.831 281 A HN 0.288 nan 8.150 nan 0.000 0.450 282 E N 0.756 120.967 120.200 0.018 0.000 2.095 282 E HA -0.269 4.083 4.350 0.003 0.000 0.212 282 E C 1.844 178.446 176.600 0.003 0.000 1.044 282 E CA 1.818 58.220 56.400 0.004 0.000 0.857 282 E CB -0.434 29.274 29.700 0.014 0.000 0.764 282 E HN 0.606 nan 8.360 nan 0.000 0.462 283 K N 0.343 120.747 120.400 0.007 0.000 2.077 283 K HA -0.204 4.118 4.320 0.003 0.000 0.213 283 K C 2.213 178.817 176.600 0.006 0.000 1.051 283 K CA 1.585 57.876 56.287 0.007 0.000 0.929 283 K CB -0.556 31.948 32.500 0.008 0.000 0.715 283 K HN 0.257 nan 8.250 nan 0.000 0.451 284 A N 1.560 124.385 122.820 0.007 0.000 1.873 284 A HA -0.148 4.173 4.320 0.003 0.000 0.215 284 A C 2.217 179.799 177.584 -0.005 0.000 1.186 284 A CA 1.212 53.252 52.037 0.006 0.000 0.616 284 A CB -0.573 18.435 19.000 0.014 0.000 0.823 284 A HN 0.234 nan 8.150 nan 0.000 0.442 285 L N 0.015 121.233 121.223 -0.009 0.000 1.989 285 L HA -0.147 4.194 4.340 0.003 0.000 0.211 285 L C 2.424 179.277 176.870 -0.028 0.000 1.071 285 L CA 2.481 57.305 54.840 -0.026 0.000 0.749 285 L CB -0.785 41.255 42.059 -0.032 0.000 0.890 285 L HN 0.461 nan 8.230 nan 0.000 0.431 286 R N -0.818 119.673 120.500 -0.015 0.000 2.103 286 R HA -0.222 4.119 4.340 0.003 0.000 0.242 286 R C 2.338 178.635 176.300 -0.005 0.000 1.142 286 R CA 1.997 58.092 56.100 -0.008 0.000 0.960 286 R CB -0.574 29.727 30.300 0.001 0.000 0.858 286 R HN 0.454 nan 8.270 nan 0.000 0.439 287 L N 1.155 122.377 121.223 -0.002 0.000 2.042 287 L HA -0.162 4.179 4.340 0.003 0.000 0.210 287 L C 1.890 178.761 176.870 0.001 0.000 1.076 287 L CA 1.722 56.566 54.840 0.006 0.000 0.749 287 L CB -0.299 41.765 42.059 0.008 0.000 0.893 287 L HN 0.223 nan 8.230 nan 0.000 0.432 288 L N -1.598 119.610 121.223 -0.025 0.000 2.465 288 L HA -0.098 4.243 4.340 0.003 0.000 0.224 288 L C 1.919 178.724 176.870 -0.108 0.000 1.145 288 L CA 0.365 55.166 54.840 -0.065 0.000 0.834 288 L CB -0.238 41.764 42.059 -0.096 0.000 0.944 288 L HN 0.345 nan 8.230 nan 0.000 0.451 289 L N -2.278 118.906 121.223 -0.065 0.000 2.488 289 L HA -0.004 4.338 4.340 0.003 0.000 0.186 289 L C 2.395 179.265 176.870 -0.000 0.000 1.124 289 L CA 0.627 55.426 54.840 -0.068 0.000 0.838 289 L CB -0.953 41.075 42.059 -0.051 0.000 1.107 289 L HN 0.066 nan 8.230 nan 0.000 0.494 290 T N 1.148 115.710 114.554 0.013 0.000 2.708 290 T HA -0.380 3.972 4.350 0.003 0.000 0.227 290 T C 0.866 175.598 174.700 0.053 0.000 1.277 290 T CA 2.730 64.849 62.100 0.032 0.000 1.075 290 T CB -0.822 68.063 68.868 0.029 0.000 0.791 290 T HN 0.788 nan 8.240 nan 0.000 0.495 291 D N 0.427 120.875 120.400 0.079 0.000 2.782 291 D HA -0.158 4.483 4.640 0.003 0.000 0.231 291 D C -0.482 175.851 176.300 0.055 0.000 1.163 291 D CA 1.284 55.339 54.000 0.092 0.000 0.680 291 D CB -2.094 38.784 40.800 0.131 0.000 1.062 291 D HN 0.707 nan 8.370 nan 0.000 0.425 292 D N -1.179 119.245 120.400 0.041 0.000 2.446 292 D HA 0.606 5.247 4.640 0.003 0.000 0.251 292 D C 1.426 177.740 176.300 0.023 0.000 1.137 292 D CA -0.072 53.945 54.000 0.028 0.000 0.890 292 D CB 0.899 41.713 40.800 0.025 0.000 1.071 292 D HN 0.216 nan 8.370 nan 0.000 0.528 293 A N 3.908 126.739 122.820 0.018 0.000 1.969 293 A HA -0.228 4.093 4.320 0.003 0.000 0.223 293 A C 2.119 179.709 177.584 0.011 0.000 1.218 293 A CA 2.599 54.643 52.037 0.013 0.000 0.667 293 A CB -0.779 18.224 19.000 0.006 0.000 0.826 293 A HN 0.681 nan 8.150 nan 0.000 0.472 294 A N -0.647 122.180 122.820 0.010 0.000 1.827 294 A HA -0.235 4.086 4.320 0.003 0.000 0.215 294 A C 2.031 179.621 177.584 0.011 0.000 1.212 294 A CA 2.028 54.070 52.037 0.009 0.000 0.624 294 A CB -0.988 18.017 19.000 0.008 0.000 0.853 294 A HN 0.692 nan 8.150 nan 0.000 0.450 295 E N -0.115 120.093 120.200 0.013 0.000 2.187 295 E HA -0.219 4.133 4.350 0.003 0.000 0.199 295 E C 2.019 178.628 176.600 0.015 0.000 1.004 295 E CA 1.377 57.785 56.400 0.014 0.000 0.813 295 E CB -0.324 29.386 29.700 0.016 0.000 0.736 295 E HN 0.536 nan 8.360 nan 0.000 0.468 296 A N 1.523 124.354 122.820 0.018 0.000 1.834 296 A HA -0.352 3.970 4.320 0.003 0.000 0.216 296 A C 2.226 179.820 177.584 0.017 0.000 1.203 296 A CA 2.478 54.527 52.037 0.020 0.000 0.621 296 A CB -1.173 17.841 19.000 0.024 0.000 0.841 296 A HN 0.590 nan 8.150 nan 0.000 0.446 297 Q N -0.433 119.375 119.800 0.013 0.000 2.152 297 Q HA -0.089 4.252 4.340 0.003 0.000 0.206 297 Q C 1.980 177.986 176.000 0.010 0.000 0.985 297 Q CA 2.356 58.164 55.803 0.009 0.000 0.863 297 Q CB -0.698 28.042 28.738 0.003 0.000 0.904 297 Q HN 0.541 nan 8.270 nan 0.000 0.422 298 A N 1.538 124.364 122.820 0.010 0.000 1.873 298 A HA -0.166 4.156 4.320 0.003 0.000 0.218 298 A C 2.220 179.814 177.584 0.017 0.000 1.193 298 A CA 1.696 53.740 52.037 0.011 0.000 0.629 298 A CB -0.899 18.107 19.000 0.010 0.000 0.826 298 A HN 0.444 nan 8.150 nan 0.000 0.447 299 L N -0.571 120.663 121.223 0.018 0.000 2.046 299 L HA -0.167 4.175 4.340 0.003 0.000 0.208 299 L C 2.522 179.409 176.870 0.028 0.000 1.077 299 L CA 1.059 55.911 54.840 0.021 0.000 0.747 299 L CB -0.548 41.521 42.059 0.018 0.000 0.896 299 L HN 0.258 nan 8.230 nan 0.000 0.432 300 V N 0.200 120.130 119.914 0.028 0.000 2.392 300 V HA -0.245 3.877 4.120 0.003 0.000 0.249 300 V C 2.527 178.655 176.094 0.057 0.000 1.059 300 V CA 2.039 64.361 62.300 0.036 0.000 1.051 300 V CB -1.141 30.697 31.823 0.026 0.000 0.658 300 V HN 0.598 nan 8.190 nan 0.000 0.455 301 G N -1.154 107.672 108.800 0.044 0.000 2.421 301 G HA2 -0.210 3.751 3.960 0.003 0.000 0.217 301 G HA3 -0.210 3.751 3.960 0.003 0.000 0.217 301 G C 1.494 176.450 174.900 0.094 0.000 1.143 301 G CA 0.664 45.800 45.100 0.060 0.000 0.784 301 G HN 0.534 nan 8.290 nan 0.000 0.541 302 E N -0.267 119.968 120.200 0.059 0.000 2.150 302 E HA 0.071 4.422 4.350 0.003 0.000 0.193 302 E C 2.398 179.027 176.600 0.048 0.000 0.985 302 E CA 0.293 56.722 56.400 0.048 0.000 0.814 302 E CB -0.101 29.616 29.700 0.029 0.000 0.752 302 E HN 0.364 nan 8.360 nan 0.000 0.466 303 L N -0.427 120.829 121.223 0.055 0.000 2.240 303 L HA -0.111 4.230 4.340 0.003 0.000 0.211 303 L C 2.314 179.212 176.870 0.047 0.000 1.106 303 L CA 1.012 55.877 54.840 0.041 0.000 0.793 303 L CB -0.398 41.684 42.059 0.039 0.000 0.927 303 L HN 0.307 nan 8.230 nan 0.000 0.446 304 H N 0.571 119.643 119.070 0.003 0.000 2.353 304 H HA -0.128 4.430 4.556 0.003 0.000 0.300 304 H C 2.427 177.755 175.328 0.001 0.000 1.090 304 H CA 1.732 57.782 56.048 0.003 0.000 1.327 304 H CB 0.178 29.943 29.762 0.005 0.000 1.383 304 H HN 0.068 nan 8.280 nan 0.000 0.508 305 R N -0.140 120.360 120.500 0.001 0.000 2.070 305 R HA -0.100 4.242 4.340 0.003 0.000 0.232 305 R C 2.607 178.859 176.300 -0.081 0.000 1.138 305 R CA 1.650 57.726 56.100 -0.041 0.000 0.936 305 R CB -0.482 29.836 30.300 0.030 0.000 0.839 305 R HN 0.313 nan 8.270 nan 0.000 0.429 306 L N 0.823 122.019 121.223 -0.045 0.000 2.013 306 L HA -0.277 4.065 4.340 0.003 0.000 0.212 306 L C 2.345 179.170 176.870 -0.075 0.000 1.073 306 L CA 1.633 56.446 54.840 -0.046 0.000 0.753 306 L CB -0.622 41.422 42.059 -0.025 0.000 0.890 306 L HN 0.288 nan 8.230 nan 0.000 0.432 307 N N 0.039 118.684 118.700 -0.091 0.000 2.084 307 N HA -0.190 4.552 4.740 0.003 0.000 0.190 307 N C 1.771 177.202 175.510 -0.130 0.000 1.030 307 N CA 1.693 54.683 53.050 -0.100 0.000 0.849 307 N CB -0.115 38.316 38.487 -0.093 0.000 1.012 307 N HN 0.295 nan 8.380 nan 0.000 0.423 308 A N 0.375 123.074 122.820 -0.202 0.000 1.877 308 A HA -0.123 4.198 4.320 0.003 0.000 0.216 308 A C 2.261 179.779 177.584 -0.110 0.000 1.186 308 A CA 1.757 53.683 52.037 -0.184 0.000 0.620 308 A CB -0.747 18.094 19.000 -0.265 0.000 0.822 308 A HN 0.360 nan 8.150 nan 0.000 0.443 309 R N 0.216 120.659 120.500 -0.094 0.000 2.096 309 R HA -0.113 4.229 4.340 0.003 0.000 0.235 309 R C 2.295 178.555 176.300 -0.067 0.000 1.127 309 R CA 1.968 58.032 56.100 -0.060 0.000 0.968 309 R CB -0.608 29.669 30.300 -0.039 0.000 0.861 309 R HN 0.576 nan 8.270 nan 0.000 0.440 310 R N 0.151 120.599 120.500 -0.086 0.000 2.073 310 R HA -0.177 4.165 4.340 0.003 0.000 0.234 310 R C 2.175 178.423 176.300 -0.087 0.000 1.134 310 R CA 2.062 58.099 56.100 -0.105 0.000 0.952 310 R CB -0.393 29.845 30.300 -0.104 0.000 0.850 310 R HN 0.493 nan 8.270 nan 0.000 0.433 311 Q N -0.176 119.578 119.800 -0.078 0.000 2.061 311 Q HA -0.137 4.204 4.340 0.003 0.000 0.204 311 Q C 1.693 177.659 176.000 -0.057 0.000 0.984 311 Q CA 2.420 58.183 55.803 -0.067 0.000 0.846 311 Q CB -0.059 28.638 28.738 -0.069 0.000 0.902 311 Q HN 0.349 nan 8.270 nan 0.000 0.421 312 T N 1.358 115.881 114.554 -0.053 0.000 2.759 312 T HA -0.126 4.225 4.350 0.003 0.000 0.269 312 T C 1.754 176.435 174.700 -0.033 0.000 1.042 312 T CA 1.216 63.293 62.100 -0.039 0.000 1.140 312 T CB -0.156 68.692 68.868 -0.033 0.000 0.864 312 T HN 0.253 nan 8.240 nan 0.000 0.455 313 L N 0.527 121.727 121.223 -0.038 0.000 2.093 313 L HA -0.080 4.261 4.340 0.003 0.000 0.208 313 L C 2.674 179.523 176.870 -0.035 0.000 1.085 313 L CA 1.316 56.139 54.840 -0.029 0.000 0.755 313 L CB -0.524 41.513 42.059 -0.037 0.000 0.904 313 L HN 0.367 nan 8.230 nan 0.000 0.435 314 E N 0.198 120.368 120.200 -0.049 0.000 2.028 314 E HA -0.222 4.130 4.350 0.003 0.000 0.191 314 E C 2.013 178.594 176.600 -0.032 0.000 0.988 314 E CA 1.272 57.646 56.400 -0.043 0.000 0.799 314 E CB -0.137 29.533 29.700 -0.050 0.000 0.755 314 E HN 0.524 nan 8.360 nan 0.000 0.447 315 E N 1.187 121.367 120.200 -0.033 0.000 2.070 315 E HA -0.238 4.114 4.350 0.003 0.000 0.197 315 E C 2.153 178.741 176.600 -0.019 0.000 1.004 315 E CA 1.128 57.511 56.400 -0.027 0.000 0.805 315 E CB -0.244 29.439 29.700 -0.028 0.000 0.744 315 E HN 0.255 nan 8.360 nan 0.000 0.451 316 A N 1.421 124.230 122.820 -0.018 0.000 1.865 316 A HA -0.224 4.098 4.320 0.003 0.000 0.217 316 A C 2.189 179.767 177.584 -0.010 0.000 1.191 316 A CA 1.741 53.771 52.037 -0.012 0.000 0.623 316 A CB -0.564 18.430 19.000 -0.010 0.000 0.826 316 A HN 0.261 nan 8.150 nan 0.000 0.444 317 M N -0.901 118.693 119.600 -0.010 0.000 2.117 317 M HA -0.066 4.416 4.480 0.003 0.000 0.262 317 M C 2.083 178.380 176.300 -0.005 0.000 1.065 317 M CA 1.483 56.779 55.300 -0.007 0.000 1.114 317 M CB -0.205 32.390 32.600 -0.007 0.000 1.361 317 M HN 0.465 nan 8.290 nan 0.000 0.408 318 L N 0.313 121.531 121.223 -0.008 0.000 2.017 318 L HA -0.225 4.117 4.340 0.003 0.000 0.208 318 L C 2.522 179.391 176.870 -0.002 0.000 1.073 318 L CA 1.764 56.601 54.840 -0.006 0.000 0.745 318 L CB -0.411 41.641 42.059 -0.012 0.000 0.894 318 L HN 0.416 nan 8.230 nan 0.000 0.432 319 R N -0.710 119.787 120.500 -0.005 0.000 2.339 319 R HA -0.110 4.232 4.340 0.003 0.000 0.199 319 R C 1.956 178.256 176.300 0.001 0.000 1.018 319 R CA 0.647 56.746 56.100 -0.002 0.000 1.036 319 R CB -0.181 30.116 30.300 -0.005 0.000 0.899 319 R HN 0.194 nan 8.270 nan 0.000 0.473 320 K N 1.176 121.577 120.400 0.001 0.000 2.244 320 K HA 0.119 4.440 4.320 0.003 0.000 0.200 320 K C 1.694 178.299 176.600 0.009 0.000 1.052 320 K CA 0.503 56.792 56.287 0.003 0.000 0.980 320 K CB 0.228 32.727 32.500 -0.002 0.000 0.838 320 K HN 0.279 nan 8.250 nan 0.000 0.481 321 L N 0.797 122.027 121.223 0.012 0.000 2.168 321 L HA -0.062 4.279 4.340 0.003 0.000 0.203 321 L C 2.404 179.291 176.870 0.028 0.000 1.078 321 L CA 0.099 54.953 54.840 0.023 0.000 0.780 321 L CB -0.378 41.697 42.059 0.026 0.000 0.939 321 L HN 0.076 nan 8.230 nan 0.000 0.451 322 L N 1.386 122.621 121.223 0.020 0.000 2.021 322 L HA -0.162 4.179 4.340 0.003 0.000 0.215 322 L C -0.431 176.452 176.870 0.023 0.000 1.074 322 L CA 2.376 57.228 54.840 0.021 0.000 0.760 322 L CB -1.560 40.506 42.059 0.012 0.000 0.889 322 L HN 0.086 nan 8.230 nan 0.000 0.433 323 P HA -0.176 nan 4.420 nan 0.000 0.221 323 P C 1.149 178.465 177.300 0.027 0.000 1.145 323 P CA 1.316 64.428 63.100 0.020 0.000 0.795 323 P CB -0.078 31.631 31.700 0.015 0.000 0.775 324 Q N -1.438 118.382 119.800 0.034 0.000 2.425 324 Q HA 0.135 4.477 4.340 0.003 0.000 0.204 324 Q C 1.777 177.810 176.000 0.054 0.000 0.933 324 Q CA 0.256 56.086 55.803 0.045 0.000 0.939 324 Q CB -0.227 28.543 28.738 0.054 0.000 1.044 324 Q HN 0.182 nan 8.270 nan 0.000 0.513 325 A N 2.040 124.890 122.820 0.049 0.000 1.904 325 A HA -0.152 4.170 4.320 0.003 0.000 0.207 325 A C 0.605 178.218 177.584 0.048 0.000 1.231 325 A CA 1.133 53.202 52.037 0.054 0.000 0.655 325 A CB -0.287 18.739 19.000 0.045 0.000 0.875 325 A HN 0.439 nan 8.150 nan 0.000 0.478 326 D N -3.039 117.383 120.400 0.037 0.000 4.303 326 D HA -0.068 4.574 4.640 0.003 0.000 0.230 326 D C -2.239 174.079 176.300 0.031 0.000 1.172 326 D CA 0.537 54.556 54.000 0.031 0.000 1.001 326 D CB -0.811 40.008 40.800 0.031 0.000 0.641 326 D HN 0.095 nan 8.370 nan 0.000 0.296 327 P HA -0.060 nan 4.420 nan 0.000 0.231 327 P C 1.119 178.431 177.300 0.021 0.000 1.158 327 P CA 0.613 63.727 63.100 0.024 0.000 0.763 327 P CB 0.241 31.953 31.700 0.019 0.000 0.805 328 E N -0.461 119.750 120.200 0.019 0.000 2.347 328 E HA 0.024 4.376 4.350 0.003 0.000 0.196 328 E C 0.663 177.272 176.600 0.014 0.000 1.008 328 E CA -0.081 56.328 56.400 0.015 0.000 0.852 328 E CB -0.051 29.657 29.700 0.012 0.000 0.783 328 E HN 0.193 nan 8.360 nan 0.000 0.505 329 A N 1.098 123.930 122.820 0.020 0.000 2.327 329 A HA 0.128 4.450 4.320 0.003 0.000 0.283 329 A C 0.925 178.520 177.584 0.020 0.000 1.127 329 A CA -0.433 51.614 52.037 0.017 0.000 0.810 329 A CB 0.630 19.645 19.000 0.025 0.000 1.066 329 A HN -0.089 nan 8.150 nan 0.000 0.492 330 K N 0.441 120.846 120.400 0.009 0.000 2.283 330 K HA 0.067 4.389 4.320 0.003 0.000 0.202 330 K C 0.540 177.158 176.600 0.030 0.000 1.048 330 K CA 1.403 57.697 56.287 0.011 0.000 0.948 330 K CB -0.326 32.172 32.500 -0.003 0.000 0.742 330 K HN 0.846 nan 8.250 nan 0.000 0.458 331 A N 0.988 123.830 122.820 0.037 0.000 2.517 331 A HA 0.488 4.810 4.320 0.003 0.000 0.297 331 A C -0.956 176.697 177.584 0.114 0.000 1.050 331 A CA -0.791 51.308 52.037 0.104 0.000 0.694 331 A CB 1.181 20.228 19.000 0.079 0.000 1.277 331 A HN -0.009 nan 8.150 nan 0.000 0.400 332 I N 2.538 123.222 120.570 0.190 0.000 2.337 332 I HA 0.336 4.507 4.170 0.003 0.000 0.291 332 I C -0.395 175.894 176.117 0.286 0.000 1.046 332 I CA -0.306 61.104 61.300 0.184 0.000 1.324 332 I CB 0.613 38.704 38.000 0.152 0.000 1.409 332 I HN 0.261 nan 8.210 nan 0.000 0.494 333 V N 8.287 128.340 119.914 0.231 0.000 2.357 333 V HA 0.445 4.567 4.120 0.003 0.000 0.281 333 V C 0.051 176.420 176.094 0.458 0.000 1.015 333 V CA -0.417 62.081 62.300 0.330 0.000 0.827 333 V CB 1.731 33.597 31.823 0.071 0.000 1.018 333 V HN 0.484 nan 8.190 nan 0.000 0.432 334 L N 4.872 126.374 121.223 0.466 0.000 2.319 334 L HA 0.731 5.072 4.340 0.003 0.000 0.267 334 L C -0.905 176.050 176.870 0.142 0.000 1.011 334 L CA -0.980 54.058 54.840 0.331 0.000 0.818 334 L CB 2.280 44.444 42.059 0.175 0.000 1.316 334 L HN 0.449 nan 8.230 nan 0.000 0.432 335 L N 1.483 122.596 121.223 -0.182 0.000 2.406 335 L HA 0.481 4.823 4.340 0.003 0.000 0.270 335 L C -1.254 175.468 176.870 -0.248 0.000 0.982 335 L CA -0.053 54.494 54.840 -0.488 0.000 0.843 335 L CB 1.436 42.736 42.059 -1.265 0.000 1.225 335 L HN 0.453 nan 8.230 nan 0.000 0.412 336 D N 6.605 126.908 120.400 -0.160 0.000 2.479 336 D HA 0.438 5.080 4.640 0.003 0.000 0.247 336 D C -1.903 174.332 176.300 -0.109 0.000 1.119 336 D CA -2.219 51.721 54.000 -0.100 0.000 0.922 336 D CB 1.663 42.431 40.800 -0.053 0.000 1.014 336 D HN 0.320 nan 8.370 nan 0.000 0.510 337 P HA -0.155 nan 4.420 nan 0.000 0.218 337 P C -0.175 177.078 177.300 -0.078 0.000 1.154 337 P CA 1.236 64.274 63.100 -0.104 0.000 0.872 337 P CB 0.269 31.917 31.700 -0.086 0.000 0.790 338 E N -0.203 119.960 120.200 -0.062 0.000 2.751 338 E HA 0.495 4.846 4.350 0.003 0.000 0.219 338 E C 0.245 176.823 176.600 -0.037 0.000 1.060 338 E CA -0.173 56.196 56.400 -0.051 0.000 0.893 338 E CB 0.692 30.366 29.700 -0.042 0.000 1.300 338 E HN 0.055 nan 8.360 nan 0.000 0.433 339 G N 0.148 108.927 108.800 -0.035 0.000 2.571 339 G HA2 0.270 4.231 3.960 0.003 0.000 0.304 339 G HA3 0.270 4.231 3.960 0.003 0.000 0.304 339 G C -1.247 173.671 174.900 0.030 0.000 1.314 339 G CA -0.788 44.311 45.100 -0.002 0.000 0.975 339 G HN 0.438 nan 8.290 nan 0.000 0.485 340 H N 2.596 121.636 119.070 -0.049 0.000 2.800 340 H HA 0.262 4.819 4.556 0.002 0.000 0.291 340 H C -1.512 173.783 175.328 -0.054 0.000 1.076 340 H CA -1.767 54.251 56.048 -0.051 0.000 1.452 340 H CB 1.861 31.596 29.762 -0.046 0.000 1.461 340 H HN 0.165 nan 8.280 nan 0.000 0.488 341 P HA -0.110 nan 4.420 nan 0.000 0.219 341 P C 1.279 178.643 177.300 0.107 0.000 1.146 341 P CA 1.371 64.535 63.100 0.107 0.000 0.808 341 P CB 0.200 31.919 31.700 0.032 0.000 0.779 342 G N -1.201 107.736 108.800 0.227 0.000 2.882 342 G HA2 -0.038 3.924 3.960 0.003 0.000 0.206 342 G HA3 -0.038 3.924 3.960 0.003 0.000 0.206 342 G C 1.093 175.871 174.900 -0.203 0.000 1.155 342 G CA 0.224 45.273 45.100 -0.085 0.000 0.800 342 G HN 0.268 nan 8.290 nan 0.000 0.524 343 V N -0.360 119.468 119.914 -0.142 0.000 3.426 343 V HA 0.138 4.260 4.120 0.003 0.000 0.271 343 V C 2.307 178.368 176.094 -0.054 0.000 1.530 343 V CA 0.345 62.572 62.300 -0.121 0.000 1.021 343 V CB 0.051 31.778 31.823 -0.160 0.000 0.824 343 V HN 0.346 nan 8.190 nan 0.000 0.432 344 M N 0.246 119.828 119.600 -0.029 0.000 2.106 344 M HA -0.121 4.361 4.480 0.003 0.000 0.259 344 M C 2.220 178.510 176.300 -0.016 0.000 1.068 344 M CA 2.457 57.746 55.300 -0.017 0.000 1.100 344 M CB -1.000 31.590 32.600 -0.017 0.000 1.351 344 M HN 0.448 nan 8.290 nan 0.000 0.404 345 G N 1.298 110.087 108.800 -0.019 0.000 2.529 345 G HA2 -0.221 3.740 3.960 0.003 0.000 0.219 345 G HA3 -0.221 3.740 3.960 0.003 0.000 0.219 345 G C 1.453 176.343 174.900 -0.016 0.000 1.177 345 G CA 1.314 46.405 45.100 -0.014 0.000 0.773 345 G HN 0.485 nan 8.290 nan 0.000 0.573 346 I N 0.360 120.917 120.570 -0.021 0.000 2.127 346 I HA -0.182 3.989 4.170 0.003 0.000 0.241 346 I C 2.773 178.878 176.117 -0.019 0.000 1.075 346 I CA 0.755 62.042 61.300 -0.021 0.000 1.334 346 I CB -0.708 37.274 38.000 -0.030 0.000 1.040 346 I HN 0.036 nan 8.210 nan 0.000 0.405 347 V N 1.393 121.296 119.914 -0.019 0.000 2.332 347 V HA -0.308 3.813 4.120 0.003 0.000 0.248 347 V C 2.833 178.925 176.094 -0.003 0.000 1.055 347 V CA 2.042 64.336 62.300 -0.011 0.000 1.038 347 V CB -1.157 30.661 31.823 -0.008 0.000 0.651 347 V HN 0.522 nan 8.190 nan 0.000 0.450 348 A N -0.337 122.481 122.820 -0.003 0.000 1.902 348 A HA -0.221 4.101 4.320 0.003 0.000 0.217 348 A C 2.500 180.077 177.584 -0.011 0.000 1.181 348 A CA 2.324 54.360 52.037 -0.001 0.000 0.623 348 A CB -0.746 18.248 19.000 -0.010 0.000 0.818 348 A HN 0.508 nan 8.150 nan 0.000 0.443 349 S N -0.598 115.092 115.700 -0.015 0.000 2.356 349 S HA -0.160 4.312 4.470 0.003 0.000 0.223 349 S C 2.094 176.687 174.600 -0.011 0.000 1.032 349 S CA 1.466 59.656 58.200 -0.017 0.000 1.005 349 S CB -0.309 62.882 63.200 -0.016 0.000 0.867 349 S HN 0.603 nan 8.310 nan 0.000 0.449 350 R N 0.579 121.073 120.500 -0.010 0.000 2.081 350 R HA 0.053 4.395 4.340 0.003 0.000 0.235 350 R C 2.203 178.502 176.300 -0.002 0.000 1.131 350 R CA 1.235 57.331 56.100 -0.008 0.000 0.960 350 R CB -0.443 29.850 30.300 -0.012 0.000 0.856 350 R HN 0.401 nan 8.270 nan 0.000 0.436 351 I N 0.835 121.407 120.570 0.004 0.000 2.286 351 I HA -0.281 3.890 4.170 0.003 0.000 0.248 351 I C 2.436 178.561 176.117 0.013 0.000 1.115 351 I CA 1.014 62.322 61.300 0.014 0.000 1.392 351 I CB -0.241 37.775 38.000 0.027 0.000 1.065 351 I HN 0.227 nan 8.210 nan 0.000 0.418 352 L N 1.028 122.253 121.223 0.005 0.000 1.988 352 L HA -0.220 4.122 4.340 0.003 0.000 0.207 352 L C 2.500 179.371 176.870 0.001 0.000 1.071 352 L CA 1.707 56.547 54.840 0.001 0.000 0.744 352 L CB -0.314 41.737 42.059 -0.014 0.000 0.893 352 L HN 0.164 nan 8.230 nan 0.000 0.433 353 E N -0.019 120.180 120.200 -0.002 0.000 2.187 353 E HA -0.294 4.057 4.350 0.003 0.000 0.199 353 E C 2.007 178.608 176.600 0.002 0.000 1.004 353 E CA 1.314 57.713 56.400 -0.002 0.000 0.813 353 E CB -0.269 29.428 29.700 -0.004 0.000 0.736 353 E HN 0.708 nan 8.360 nan 0.000 0.468 354 A N 0.616 123.439 122.820 0.004 0.000 1.975 354 A HA -0.068 4.253 4.320 0.003 0.000 0.215 354 A C 2.270 179.861 177.584 0.011 0.000 1.170 354 A CA 1.482 53.523 52.037 0.006 0.000 0.656 354 A CB -0.202 18.802 19.000 0.007 0.000 0.821 354 A HN 0.341 nan 8.150 nan 0.000 0.449 355 T N -3.635 110.927 114.554 0.014 0.000 3.001 355 T HA 0.369 4.720 4.350 0.003 0.000 0.251 355 T C 0.550 175.260 174.700 0.017 0.000 1.040 355 T CA 0.262 62.373 62.100 0.019 0.000 0.985 355 T CB -0.414 68.471 68.868 0.028 0.000 1.011 355 T HN 0.503 nan 8.240 nan 0.000 0.509 356 L N 1.104 122.335 121.223 0.012 0.000 3.660 356 L HA -0.185 4.157 4.340 0.003 0.000 0.440 356 L C -0.362 176.516 176.870 0.014 0.000 1.262 356 L CA 0.255 55.101 54.840 0.010 0.000 0.837 356 L CB -1.291 40.774 42.059 0.009 0.000 1.689 356 L HN 0.396 nan 8.230 nan 0.000 0.890 357 R N -1.086 119.426 120.500 0.020 0.000 2.799 357 R HA 0.612 4.954 4.340 0.003 0.000 0.270 357 R C -2.608 173.714 176.300 0.037 0.000 1.010 357 R CA -2.091 54.028 56.100 0.032 0.000 0.916 357 R CB 1.010 31.339 30.300 0.048 0.000 1.228 357 R HN -0.299 nan 8.270 nan 0.000 0.469 358 P HA 0.172 nan 4.420 nan 0.000 0.271 358 P C -0.651 176.708 177.300 0.097 0.000 1.216 358 P CA -0.259 62.874 63.100 0.055 0.000 0.771 358 P CB 0.664 32.486 31.700 0.204 0.000 0.864 359 V N 4.758 124.623 119.914 -0.082 0.000 2.448 359 V HA 0.427 4.549 4.120 0.003 0.000 0.295 359 V C -0.573 175.427 176.094 -0.157 0.000 1.025 359 V CA -0.280 62.028 62.300 0.014 0.000 0.859 359 V CB 0.885 32.714 31.823 0.010 0.000 0.988 359 V HN 0.334 nan 8.190 nan 0.000 0.431 360 F N 5.262 125.317 119.950 0.176 0.000 2.434 360 F HA 0.603 5.131 4.527 0.002 0.000 0.355 360 F C -0.122 175.875 175.800 0.329 0.000 1.115 360 F CA -0.535 57.646 58.000 0.302 0.000 1.010 360 F CB 1.245 40.464 39.000 0.365 0.000 1.234 360 F HN 0.168 nan 8.300 nan 0.000 0.439 361 L N 4.082 125.515 121.223 0.351 0.000 2.317 361 L HA 0.801 5.143 4.340 0.003 0.000 0.281 361 L C -0.702 176.268 176.870 0.165 0.000 1.024 361 L CA -1.098 53.881 54.840 0.232 0.000 0.810 361 L CB 1.909 44.030 42.059 0.103 0.000 1.240 361 L HN 0.202 nan 8.230 nan 0.000 0.427 362 V N 2.077 122.049 119.914 0.097 0.000 2.525 362 V HA 0.783 4.905 4.120 0.003 0.000 0.299 362 V C -0.320 175.704 176.094 -0.116 0.000 1.034 362 V CA -0.457 61.821 62.300 -0.037 0.000 0.863 362 V CB 1.666 33.511 31.823 0.036 0.000 0.999 362 V HN 0.870 nan 8.190 nan 0.000 0.423 363 A N 3.999 126.748 122.820 -0.119 0.000 2.398 363 A HA 0.822 5.144 4.320 0.003 0.000 0.301 363 A C -0.270 177.252 177.584 -0.104 0.000 1.041 363 A CA -0.327 51.648 52.037 -0.103 0.000 0.711 363 A CB 1.692 20.652 19.000 -0.066 0.000 1.240 363 A HN 0.803 nan 8.150 nan 0.000 0.420 364 Q N -0.031 119.712 119.800 -0.095 0.000 1.308 364 Q HA -0.232 4.110 4.340 0.003 0.000 0.337 364 Q C 1.041 176.988 176.000 -0.089 0.000 0.978 364 Q CA 1.747 57.498 55.803 -0.086 0.000 0.716 364 Q CB -1.585 27.100 28.738 -0.088 0.000 4.272 364 Q HN 1.750 nan 8.270 nan 0.000 0.541 365 G N 0.607 109.356 108.800 -0.085 0.000 3.233 365 G HA2 0.225 4.187 3.960 0.003 0.000 0.234 365 G HA3 0.225 4.187 3.960 0.003 0.000 0.234 365 G C 0.130 174.951 174.900 -0.132 0.000 1.137 365 G CA 0.001 45.053 45.100 -0.081 0.000 0.763 365 G HN 0.102 nan 8.290 nan 0.000 0.549 366 K N -0.029 120.268 120.400 -0.170 0.000 2.095 366 K HA 0.629 4.950 4.320 0.003 0.000 0.252 366 K C -0.248 176.085 176.600 -0.445 0.000 0.977 366 K CA -0.467 55.659 56.287 -0.269 0.000 0.900 366 K CB 1.927 34.322 32.500 -0.176 0.000 1.060 366 K HN 0.096 nan 8.250 nan 0.000 0.449 367 G N 0.371 108.698 108.800 -0.789 0.000 2.706 367 G HA2 0.489 4.450 3.960 0.003 0.000 0.297 367 G HA3 0.489 4.450 3.960 0.003 0.000 0.297 367 G C -1.040 173.482 174.900 -0.631 0.000 1.403 367 G CA -0.529 43.950 45.100 -1.034 0.000 0.954 367 G HN 0.516 nan 8.290 nan 0.000 0.500 368 T N -2.085 112.376 114.554 -0.156 0.000 2.916 368 T HA 0.831 5.183 4.350 0.003 0.000 0.292 368 T C -0.803 173.971 174.700 0.123 0.000 1.064 368 T CA -0.939 61.171 62.100 0.016 0.000 1.011 368 T CB 2.110 70.972 68.868 -0.010 0.000 1.152 368 T HN 0.809 nan 8.240 nan 0.000 0.510 369 V N 0.906 120.835 119.914 0.026 0.000 2.971 369 V HA 0.770 4.892 4.120 0.003 0.000 0.309 369 V C -1.144 174.836 176.094 -0.190 0.000 1.130 369 V CA -1.056 61.119 62.300 -0.209 0.000 0.964 369 V CB 2.237 33.850 31.823 -0.349 0.000 1.029 369 V HN 0.857 nan 8.190 nan 0.000 0.427 370 R N 2.171 122.513 120.500 -0.262 0.000 2.510 370 R HA 0.753 5.095 4.340 0.003 0.000 0.294 370 R C -0.514 175.679 176.300 -0.177 0.000 1.056 370 R CA -0.265 55.744 56.100 -0.153 0.000 0.918 370 R CB 1.910 32.158 30.300 -0.087 0.000 1.187 370 R HN 1.039 nan 8.270 nan 0.000 0.437 371 S N 2.830 118.454 115.700 -0.126 0.000 2.851 371 S HA 0.883 5.355 4.470 0.003 0.000 0.313 371 S C -0.258 174.315 174.600 -0.045 0.000 1.163 371 S CA -0.657 57.491 58.200 -0.087 0.000 0.850 371 S CB 1.833 64.982 63.200 -0.085 0.000 1.245 371 S HN 0.551 nan 8.310 nan 0.000 0.558 372 L N -3.471 117.734 121.223 -0.031 0.000 2.910 372 L HA 0.793 5.134 4.340 0.003 0.000 0.271 372 L C 0.710 177.571 176.870 -0.014 0.000 1.056 372 L CA -0.928 53.901 54.840 -0.018 0.000 1.006 372 L CB 0.290 42.342 42.059 -0.013 0.000 1.589 372 L HN 1.565 nan 8.230 nan 0.000 0.365 373 A N -0.191 122.629 122.820 -0.001 0.000 5.328 373 A HA -0.256 4.066 4.320 0.003 0.000 0.346 373 A C -1.272 176.322 177.584 0.017 0.000 1.675 373 A CA 2.266 54.309 52.037 0.010 0.000 0.717 373 A CB -3.328 15.679 19.000 0.012 0.000 1.467 373 A HN 0.865 nan 8.150 nan 0.000 0.409 374 P HA 0.081 nan 4.420 nan 0.000 0.212 374 P C 0.544 177.798 177.300 -0.078 0.000 1.180 374 P CA 1.222 64.361 63.100 0.066 0.000 0.906 374 P CB -0.272 31.548 31.700 0.200 0.000 0.782 375 I N -0.117 120.267 120.570 -0.311 0.000 2.989 375 I HA -0.123 4.048 4.170 0.003 0.000 0.311 375 I C 0.900 176.957 176.117 -0.100 0.000 1.221 375 I CA 1.144 62.212 61.300 -0.387 0.000 1.449 375 I CB -0.580 37.272 38.000 -0.246 0.000 1.325 375 I HN -0.082 nan 8.210 nan 0.000 0.557 376 S N 4.978 120.674 115.700 -0.007 0.000 2.449 376 S HA 0.680 5.151 4.470 0.003 0.000 0.310 376 S C 1.039 175.666 174.600 0.044 0.000 1.096 376 S CA -0.252 57.976 58.200 0.048 0.000 1.095 376 S CB 1.304 64.561 63.200 0.094 0.000 1.007 376 S HN 0.734 nan 8.310 nan 0.000 0.474 377 A N 4.825 127.656 122.820 0.017 0.000 1.859 377 A HA -0.109 4.212 4.320 0.003 0.000 0.217 377 A C 2.164 179.754 177.584 0.011 0.000 1.198 377 A CA 2.551 54.582 52.037 -0.010 0.000 0.629 377 A CB -1.599 17.376 19.000 -0.040 0.000 0.830 377 A HN 1.397 nan 8.150 nan 0.000 0.446 378 V N -2.011 117.917 119.914 0.023 0.000 2.261 378 V HA -0.221 3.900 4.120 0.003 0.000 0.246 378 V C 2.141 178.185 176.094 -0.084 0.000 1.047 378 V CA 2.125 64.437 62.300 0.019 0.000 1.015 378 V CB -1.231 30.642 31.823 0.083 0.000 0.642 378 V HN 0.455 nan 8.190 nan 0.000 0.446 379 E N 1.095 121.266 120.200 -0.049 0.000 2.160 379 E HA -0.158 4.193 4.350 0.003 0.000 0.195 379 E C 2.337 178.640 176.600 -0.495 0.000 0.991 379 E CA 1.696 58.030 56.400 -0.111 0.000 0.810 379 E CB -0.625 29.134 29.700 0.098 0.000 0.742 379 E HN 0.719 nan 8.360 nan 0.000 0.466 380 A N 0.944 123.428 122.820 -0.561 0.000 1.873 380 A HA -0.095 4.226 4.320 0.003 0.000 0.215 380 A C 2.330 179.512 177.584 -0.671 0.000 1.186 380 A CA 0.901 52.351 52.037 -0.979 0.000 0.616 380 A CB -0.622 18.243 19.000 -0.224 0.000 0.823 380 A HN 0.205 nan 8.150 nan 0.000 0.442 381 L N -1.005 119.962 121.223 -0.426 0.000 2.275 381 L HA -0.128 4.214 4.340 0.003 0.000 0.215 381 L C 2.769 179.149 176.870 -0.816 0.000 1.119 381 L CA 0.420 54.925 54.840 -0.559 0.000 0.790 381 L CB -0.494 41.247 42.059 -0.530 0.000 0.919 381 L HN 0.304 nan 8.230 nan 0.000 0.443 382 R N 0.650 120.780 120.500 -0.616 0.000 2.082 382 R HA -0.073 4.268 4.340 0.003 0.000 0.234 382 R C 1.388 177.505 176.300 -0.306 0.000 1.136 382 R CA 1.250 57.115 56.100 -0.391 0.000 0.935 382 R CB -0.748 29.453 30.300 -0.165 0.000 0.842 382 R HN 0.422 nan 8.270 nan 0.000 0.430 383 S N -0.894 114.611 115.700 -0.326 0.000 2.596 383 S HA 0.352 4.823 4.470 0.003 0.000 0.260 383 S C 1.105 175.550 174.600 -0.258 0.000 1.336 383 S CA 0.110 58.175 58.200 -0.225 0.000 0.993 383 S CB 1.139 64.216 63.200 -0.206 0.000 0.923 383 S HN 0.522 nan 8.310 nan 0.000 0.567 384 A N -0.737 121.983 122.820 -0.167 0.000 3.721 384 A HA -0.348 3.973 4.320 0.003 0.000 0.270 384 A C 1.503 179.056 177.584 -0.052 0.000 1.036 384 A CA 1.758 53.728 52.037 -0.111 0.000 1.102 384 A CB -2.686 16.195 19.000 -0.199 0.000 1.100 384 A HN 1.026 nan 8.150 nan 0.000 0.887 385 E N 0.637 120.771 120.200 -0.109 0.000 2.086 385 E HA -0.347 4.005 4.350 0.003 0.000 0.205 385 E C 1.677 178.321 176.600 0.073 0.000 1.027 385 E CA 2.068 58.453 56.400 -0.024 0.000 0.830 385 E CB -0.365 29.371 29.700 0.059 0.000 0.751 385 E HN 0.853 nan 8.360 nan 0.000 0.456 386 D N 0.633 121.062 120.400 0.049 0.000 2.190 386 D HA -0.233 4.408 4.640 0.003 0.000 0.200 386 D C 2.071 178.406 176.300 0.058 0.000 0.992 386 D CA 1.102 55.134 54.000 0.053 0.000 0.854 386 D CB -0.590 40.230 40.800 0.033 0.000 0.936 386 D HN 0.397 nan 8.370 nan 0.000 0.462 387 L N -0.328 120.931 121.223 0.059 0.000 2.478 387 L HA 0.100 4.442 4.340 0.003 0.000 0.223 387 L C 1.327 178.237 176.870 0.068 0.000 1.140 387 L CA 0.153 55.037 54.840 0.074 0.000 0.842 387 L CB -0.218 41.913 42.059 0.120 0.000 0.953 387 L HN -0.025 nan 8.230 nan 0.000 0.452 388 L N -1.331 119.940 121.223 0.080 0.000 2.416 388 L HA 0.169 4.511 4.340 0.003 0.000 0.263 388 L C 0.749 177.696 176.870 0.129 0.000 1.065 388 L CA -0.687 54.220 54.840 0.112 0.000 0.798 388 L CB 0.845 43.001 42.059 0.163 0.000 1.267 388 L HN -0.137 nan 8.230 nan 0.000 0.467 389 L N -0.507 120.803 121.223 0.144 0.000 2.445 389 L HA 0.300 4.641 4.340 0.003 0.000 0.207 389 L C 0.483 177.420 176.870 0.112 0.000 1.053 389 L CA 1.046 55.949 54.840 0.105 0.000 0.841 389 L CB 0.112 42.220 42.059 0.082 0.000 1.074 389 L HN 0.561 nan 8.230 nan 0.000 0.479 390 R N -1.945 118.653 120.500 0.164 0.000 2.795 390 R HA 0.617 4.958 4.340 0.003 0.000 0.268 390 R C -1.793 174.686 176.300 0.298 0.000 1.041 390 R CA -0.715 55.462 56.100 0.129 0.000 0.927 390 R CB 1.871 32.221 30.300 0.084 0.000 1.235 390 R HN -0.052 nan 8.270 nan 0.000 0.463 391 Y N -2.331 118.045 120.300 0.125 0.000 2.575 391 Y HA 0.558 5.109 4.550 0.001 0.000 0.346 391 Y C -1.382 174.572 175.900 0.090 0.000 1.260 391 Y CA -0.723 57.471 58.100 0.157 0.000 1.317 391 Y CB 0.548 39.081 38.460 0.122 0.000 1.352 391 Y HN 0.935 nan 8.280 nan 0.000 0.492 392 G N 0.364 109.357 108.800 0.321 0.000 2.523 392 G HA2 0.851 4.812 3.960 0.003 0.000 0.291 392 G HA3 0.851 4.812 3.960 0.003 0.000 0.291 392 G C -0.519 174.439 174.900 0.097 0.000 1.450 392 G CA -0.268 44.918 45.100 0.144 0.000 0.790 392 G HN 2.339 nan 8.290 nan 0.000 0.496 393 G N -1.101 107.646 108.800 -0.088 0.000 2.288 393 G HA2 0.456 4.417 3.960 0.003 0.000 0.227 393 G HA3 0.456 4.417 3.960 0.003 0.000 0.227 393 G C -1.033 173.513 174.900 -0.590 0.000 1.339 393 G CA -0.007 44.935 45.100 -0.263 0.000 1.057 393 G HN 1.102 nan 8.290 nan 0.000 0.470 394 H N -0.699 118.413 119.070 0.071 0.000 3.766 394 H HA 0.489 5.046 4.556 0.001 0.000 0.346 394 H C 1.080 176.432 175.328 0.039 0.000 1.689 394 H CA -0.145 55.934 56.048 0.053 0.000 1.205 394 H CB 0.615 30.397 29.762 0.032 0.000 1.575 394 H HN 0.372 nan 8.280 nan 0.000 0.704 395 K N 0.918 121.433 120.400 0.192 0.000 2.001 395 K HA -0.116 4.205 4.320 0.003 0.000 0.208 395 K C 1.760 178.393 176.600 0.055 0.000 1.048 395 K CA 1.746 58.091 56.287 0.098 0.000 0.932 395 K CB -0.045 32.501 32.500 0.077 0.000 0.715 395 K HN 0.510 nan 8.250 nan 0.000 0.437 396 E N 0.492 120.724 120.200 0.053 0.000 2.170 396 E HA 0.080 4.432 4.350 0.003 0.000 0.191 396 E C 0.142 176.741 176.600 -0.001 0.000 0.981 396 E CA 0.651 57.058 56.400 0.013 0.000 0.830 396 E CB 0.033 29.735 29.700 0.003 0.000 0.775 396 E HN 0.097 nan 8.360 nan 0.000 0.470 397 A N 0.152 122.994 122.820 0.036 0.000 2.475 397 A HA 0.824 5.145 4.320 0.003 0.000 0.301 397 A C -1.040 176.569 177.584 0.042 0.000 1.059 397 A CA -0.212 51.836 52.037 0.019 0.000 0.710 397 A CB 1.944 20.959 19.000 0.025 0.000 1.288 397 A HN 0.434 nan 8.150 nan 0.000 0.408 398 A N -0.017 122.826 122.820 0.038 0.000 2.601 398 A HA 0.912 5.233 4.320 0.003 0.000 0.291 398 A C -0.253 177.426 177.584 0.157 0.000 1.075 398 A CA -0.004 52.084 52.037 0.086 0.000 0.671 398 A CB 1.043 20.099 19.000 0.094 0.000 1.277 398 A HN 2.318 nan 8.150 nan 0.000 0.417 399 G N -0.975 107.954 108.800 0.216 0.000 2.658 399 G HA2 1.009 4.970 3.960 0.003 0.000 0.292 399 G HA3 1.009 4.970 3.960 0.003 0.000 0.292 399 G C -0.882 174.268 174.900 0.416 0.000 1.320 399 G CA -0.076 45.162 45.100 0.230 0.000 0.933 399 G HN 2.019 nan 8.290 nan 0.000 0.476 400 F N -2.393 117.613 119.950 0.094 0.000 3.194 400 F HA 0.844 5.373 4.527 0.003 0.000 0.327 400 F C -0.804 175.023 175.800 0.046 0.000 1.141 400 F CA -1.139 56.923 58.000 0.104 0.000 0.862 400 F CB 1.003 40.084 39.000 0.133 0.000 1.447 400 F HN 1.168 nan 8.300 nan 0.000 0.479 401 A N 1.343 124.294 122.820 0.218 0.000 2.572 401 A HA 0.954 5.276 4.320 0.003 0.000 0.295 401 A C -1.064 176.624 177.584 0.175 0.000 1.072 401 A CA -0.215 51.848 52.037 0.043 0.000 0.691 401 A CB 2.009 21.026 19.000 0.028 0.000 1.291 401 A HN 1.762 nan 8.150 nan 0.000 0.404 402 M N 0.115 119.762 119.600 0.079 0.000 2.956 402 M HA 0.473 4.955 4.480 0.003 0.000 0.272 402 M C -2.101 174.225 176.300 0.043 0.000 1.132 402 M CA -0.695 54.654 55.300 0.082 0.000 0.805 402 M CB 1.595 34.246 32.600 0.086 0.000 1.639 402 M HN 0.516 nan 8.290 nan 0.000 0.520 403 D N 1.535 121.964 120.400 0.048 0.000 2.339 403 D HA 0.183 4.824 4.640 0.003 0.000 0.241 403 D C 0.374 176.713 176.300 0.064 0.000 1.183 403 D CA 0.323 54.348 54.000 0.042 0.000 0.859 403 D CB 1.172 41.998 40.800 0.042 0.000 1.067 403 D HN 0.778 nan 8.370 nan 0.000 0.484 404 E N 2.451 122.682 120.200 0.052 0.000 2.233 404 E HA -0.260 4.092 4.350 0.003 0.000 0.199 404 E C 1.726 178.403 176.600 0.129 0.000 1.004 404 E CA 1.114 57.562 56.400 0.080 0.000 0.819 404 E CB 0.094 29.798 29.700 0.007 0.000 0.738 404 E HN 0.610 nan 8.360 nan 0.000 0.478 405 A N 0.522 123.395 122.820 0.089 0.000 2.024 405 A HA -0.153 4.168 4.320 0.003 0.000 0.220 405 A C 1.848 179.501 177.584 0.115 0.000 1.164 405 A CA 1.031 53.122 52.037 0.090 0.000 0.643 405 A CB -0.079 18.956 19.000 0.058 0.000 0.806 405 A HN 0.117 nan 8.150 nan 0.000 0.451 406 L N -1.727 119.571 121.223 0.126 0.000 2.628 406 L HA 0.243 4.584 4.340 0.003 0.000 0.229 406 L C 1.484 178.458 176.870 0.173 0.000 1.137 406 L CA 0.183 55.095 54.840 0.121 0.000 0.909 406 L CB -1.016 41.100 42.059 0.095 0.000 1.137 406 L HN 0.465 nan 8.230 nan 0.000 0.470 407 F N 2.028 122.031 119.950 0.089 0.000 2.065 407 F HA -0.191 4.337 4.527 0.003 0.000 0.298 407 F C -0.470 175.428 175.800 0.164 0.000 1.112 407 F CA 1.794 59.880 58.000 0.143 0.000 1.212 407 F CB -1.341 37.722 39.000 0.106 0.000 0.975 407 F HN 0.167 nan 8.300 nan 0.000 0.476 408 P HA -0.231 nan 4.420 nan 0.000 0.214 408 P C 1.646 178.860 177.300 -0.143 0.000 1.163 408 P CA 2.724 65.767 63.100 -0.094 0.000 0.889 408 P CB -0.396 31.327 31.700 0.038 0.000 0.790 409 A N -1.246 121.544 122.820 -0.051 0.000 1.908 409 A HA -0.229 4.092 4.320 0.003 0.000 0.218 409 A C 2.147 179.676 177.584 -0.092 0.000 1.181 409 A CA 1.636 53.642 52.037 -0.052 0.000 0.627 409 A CB -1.897 17.103 19.000 0.001 0.000 0.818 409 A HN 0.191 nan 8.150 nan 0.000 0.445 410 F N 0.613 120.422 119.950 -0.235 0.000 2.171 410 F HA -0.114 4.414 4.527 0.002 0.000 0.300 410 F C 2.120 177.677 175.800 -0.405 0.000 1.090 410 F CA 2.111 59.939 58.000 -0.288 0.000 1.293 410 F CB -0.148 38.717 39.000 -0.225 0.000 1.013 410 F HN 0.228 nan 8.300 nan 0.000 0.486 411 K N 0.371 120.443 120.400 -0.546 0.000 2.026 411 K HA -0.129 4.192 4.320 0.003 0.000 0.208 411 K C 2.265 178.585 176.600 -0.467 0.000 1.048 411 K CA 1.288 57.206 56.287 -0.615 0.000 0.929 411 K CB -0.486 31.650 32.500 -0.608 0.000 0.713 411 K HN 0.287 nan 8.250 nan 0.000 0.439 412 A N 1.158 123.779 122.820 -0.330 0.000 1.933 412 A HA -0.176 4.145 4.320 0.003 0.000 0.218 412 A C 2.102 179.532 177.584 -0.256 0.000 1.175 412 A CA 1.672 53.569 52.037 -0.233 0.000 0.628 412 A CB -0.519 18.388 19.000 -0.155 0.000 0.814 412 A HN 0.318 nan 8.150 nan 0.000 0.444 413 R N -0.210 120.097 120.500 -0.321 0.000 2.062 413 R HA -0.068 4.274 4.340 0.003 0.000 0.231 413 R C 1.852 177.929 176.300 -0.373 0.000 1.136 413 R CA 2.063 57.982 56.100 -0.303 0.000 0.948 413 R CB -0.964 29.150 30.300 -0.309 0.000 0.845 413 R HN 0.244 nan 8.270 nan 0.000 0.430 414 V N 0.750 120.266 119.914 -0.663 0.000 2.407 414 V HA -0.195 3.926 4.120 0.003 0.000 0.248 414 V C 2.110 177.959 176.094 -0.407 0.000 1.055 414 V CA 2.113 63.971 62.300 -0.738 0.000 1.049 414 V CB -0.512 30.457 31.823 -1.423 0.000 0.662 414 V HN 0.404 nan 8.190 nan 0.000 0.455 415 E N 0.284 120.272 120.200 -0.354 0.000 2.023 415 E HA -0.223 4.129 4.350 0.003 0.000 0.196 415 E C 2.368 178.904 176.600 -0.108 0.000 1.003 415 E CA 1.507 57.790 56.400 -0.195 0.000 0.809 415 E CB -0.442 29.156 29.700 -0.169 0.000 0.755 415 E HN 0.552 nan 8.360 nan 0.000 0.449 416 A N 0.379 123.136 122.820 -0.104 0.000 1.927 416 A HA -0.270 4.052 4.320 0.003 0.000 0.220 416 A C 2.074 179.660 177.584 0.004 0.000 1.185 416 A CA 1.873 53.880 52.037 -0.050 0.000 0.639 416 A CB -0.977 17.989 19.000 -0.056 0.000 0.820 416 A HN 0.515 nan 8.150 nan 0.000 0.451 417 Y N 0.435 120.668 120.300 -0.112 0.000 2.128 417 Y HA -0.100 4.451 4.550 0.001 0.000 0.284 417 Y C 2.549 178.491 175.900 0.071 0.000 1.154 417 Y CA 1.542 59.623 58.100 -0.031 0.000 1.149 417 Y CB -0.495 37.886 38.460 -0.132 0.000 0.976 417 Y HN 0.286 nan 8.280 nan 0.000 0.505 418 A N 0.066 122.866 122.820 -0.034 0.000 2.167 418 A HA 0.141 4.462 4.320 0.003 0.000 0.214 418 A C 2.293 179.879 177.584 0.003 0.000 1.151 418 A CA 0.994 52.971 52.037 -0.100 0.000 0.735 418 A CB -1.214 17.765 19.000 -0.036 0.000 0.802 418 A HN 0.588 nan 8.150 nan 0.000 0.467 419 A N 0.678 123.498 122.820 -0.001 0.000 1.940 419 A HA -0.106 4.216 4.320 0.003 0.000 0.219 419 A C 1.664 179.262 177.584 0.024 0.000 1.176 419 A CA 0.858 52.896 52.037 0.002 0.000 0.631 419 A CB -0.322 18.667 19.000 -0.020 0.000 0.814 419 A HN 0.629 nan 8.150 nan 0.000 0.446 420 R N -2.567 117.956 120.500 0.038 0.000 2.738 420 R HA 0.455 4.796 4.340 0.003 0.000 0.275 420 R C -0.519 175.892 176.300 0.184 0.000 1.121 420 R CA -0.235 55.840 56.100 -0.042 0.000 1.207 420 R CB -0.102 30.050 30.300 -0.246 0.000 1.141 420 R HN 0.297 nan 8.270 nan 0.000 0.571 421 F N -3.492 116.369 119.950 -0.148 0.000 2.182 421 F HA -0.188 4.340 4.527 0.001 0.000 0.323 421 F C -2.120 173.636 175.800 -0.074 0.000 1.276 421 F CA -0.626 57.306 58.000 -0.114 0.000 0.933 421 F CB -1.480 37.437 39.000 -0.137 0.000 4.109 421 F HN 0.476 nan 8.300 nan 0.000 0.171 422 P HA 0.132 nan 4.420 nan 0.000 0.296 422 P C -0.752 176.590 177.300 0.070 0.000 1.295 422 P CA -0.179 62.966 63.100 0.075 0.000 0.754 422 P CB 0.432 32.168 31.700 0.060 0.000 1.311 423 D N -0.898 119.528 120.400 0.042 0.000 2.233 423 D HA 0.178 4.819 4.640 0.003 0.000 0.240 423 D C -1.816 174.501 176.300 0.027 0.000 1.074 423 D CA -2.242 51.776 54.000 0.031 0.000 0.838 423 D CB 0.985 41.798 40.800 0.021 0.000 1.124 423 D HN -0.011 nan 8.370 nan 0.000 0.475 424 P HA -0.178 nan 4.420 nan 0.000 0.218 424 P C 1.517 178.826 177.300 0.015 0.000 1.146 424 P CA 0.938 64.048 63.100 0.016 0.000 0.820 424 P CB 0.144 31.849 31.700 0.008 0.000 0.778 425 V N -2.389 117.533 119.914 0.014 0.000 2.688 425 V HA -0.159 3.962 4.120 0.003 0.000 0.256 425 V C 1.276 177.377 176.094 0.012 0.000 1.084 425 V CA 1.306 63.613 62.300 0.012 0.000 1.103 425 V CB -1.401 30.428 31.823 0.011 0.000 0.688 425 V HN 0.056 nan 8.190 nan 0.000 0.480 426 R N 0.611 121.120 120.500 0.015 0.000 4.680 426 R HA 0.457 4.799 4.340 0.003 0.000 0.222 426 R C 0.562 176.871 176.300 0.016 0.000 1.803 426 R CA 0.242 56.351 56.100 0.015 0.000 1.560 426 R CB -0.038 30.271 30.300 0.016 0.000 1.412 426 R HN 0.690 nan 8.270 nan 0.000 0.815 427 E N -0.977 119.231 120.200 0.014 0.000 2.201 427 E HA -0.060 4.292 4.350 0.003 0.000 0.271 427 E C -0.292 176.314 176.600 0.010 0.000 1.080 427 E CA 0.086 56.495 56.400 0.014 0.000 1.952 427 E CB 0.290 30.001 29.700 0.018 0.000 3.129 427 E HN 0.161 nan 8.360 nan 0.000 1.052 428 V N 0.858 120.777 119.914 0.008 0.000 2.901 428 V HA 0.332 4.453 4.120 0.003 0.000 0.307 428 V C 0.821 176.917 176.094 0.004 0.000 1.084 428 V CA 0.658 62.961 62.300 0.005 0.000 1.184 428 V CB 1.238 33.063 31.823 0.003 0.000 0.941 428 V HN 0.380 nan 8.190 nan 0.000 0.493 429 A N 4.235 127.056 122.820 0.002 0.000 2.278 429 A HA 0.318 4.640 4.320 0.003 0.000 0.212 429 A C 1.524 179.109 177.584 0.001 0.000 1.213 429 A CA 0.344 52.382 52.037 0.002 0.000 0.840 429 A CB -0.560 18.440 19.000 0.000 0.000 0.866 429 A HN 1.564 nan 8.150 nan 0.000 0.489 430 L N -1.890 119.334 121.223 0.001 0.000 5.360 430 L HA -0.215 4.127 4.340 0.003 0.000 0.435 430 L C 1.195 178.065 176.870 -0.000 0.000 0.974 430 L CA 1.507 56.347 54.840 0.001 0.000 1.285 430 L CB -1.218 40.843 42.059 0.003 0.000 1.652 430 L HN 0.450 nan 8.230 nan 0.000 0.666 431 L N 0.925 122.147 121.223 -0.001 0.000 2.622 431 L HA -0.112 4.229 4.340 0.003 0.000 0.233 431 L C 1.819 178.686 176.870 -0.005 0.000 1.156 431 L CA 2.129 56.968 54.840 -0.003 0.000 0.866 431 L CB -0.723 41.333 42.059 -0.005 0.000 0.980 431 L HN 0.466 nan 8.230 nan 0.000 0.448 432 D N 0.114 120.511 120.400 -0.005 0.000 2.271 432 D HA -0.165 4.477 4.640 0.003 0.000 0.207 432 D C 1.149 177.446 176.300 -0.006 0.000 0.983 432 D CA 0.815 54.811 54.000 -0.006 0.000 0.878 432 D CB 0.088 40.885 40.800 -0.005 0.000 0.920 432 D HN 0.377 nan 8.370 nan 0.000 0.479 433 L N 0.000 121.221 121.223 -0.003 0.000 2.949 433 L HA 0.000 4.342 4.340 0.003 0.000 0.249 433 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 433 L CB 0.000 42.059 42.059 0.000 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502