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 3bo9_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXTVRTRVTD LLEIEHPILX GGXAWAGTPT LAAAVSEAGG LGIIGSGAXK DATA SEQUENCE PDDLRKAISE LRQKTDKPFG VNIILVSPWA DDLVKVCIEE KVPVVTFGAG DATA SEQUENCE NPTKYIRELK ENGTKVIPVV ASDSLARXVE RAGADAVIAE GXESGGHIGE DATA SEQUENCE VTTFVLVNKV SRSVNIPVIA AGGIADGRGX AAAFALGAEA VQXGTRFVAS DATA SEQUENCE VESDVHPVYK EKIVKASIRD TVVTGAKLGH PARVLRTPFA RKIQEXEFEN DATA SEQUENCE PXQAEEXLVG SLRRAVVEGD LERGSFXVGQ SAGLIDEIKP VKQIIEDILK DATA SEQUENCE EFKETVEKLR GYIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.361 175.328 0.056 0.000 0.993 0 H CA 0.000 56.075 56.048 0.046 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 3 V N 3.726 123.677 119.914 0.062 0.000 2.370 3 V HA 0.637 4.757 4.120 -0.000 0.000 0.283 3 V C 0.598 176.721 176.094 0.048 0.000 1.023 3 V CA -0.862 61.453 62.300 0.025 0.000 0.857 3 V CB 1.364 33.105 31.823 -0.137 0.000 0.985 3 V HN 1.014 nan 8.190 nan 0.000 0.443 4 R N 3.575 124.112 120.500 0.061 0.000 2.297 4 R HA 0.650 4.990 4.340 -0.000 0.000 0.308 4 R C -0.008 176.338 176.300 0.076 0.000 1.029 4 R CA -0.010 56.122 56.100 0.052 0.000 0.929 4 R CB 1.272 31.595 30.300 0.038 0.000 1.046 4 R HN 0.907 nan 8.270 nan 0.000 0.461 5 T N 0.088 114.680 114.554 0.062 0.000 2.838 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 5 T C 0.847 175.555 174.700 0.014 0.000 1.113 5 T CA -0.985 61.146 62.100 0.051 0.000 1.008 5 T CB 1.583 70.487 68.868 0.059 0.000 1.259 5 T HN 0.665 nan 8.240 nan 0.000 0.520 6 R N -0.119 120.375 120.500 -0.010 0.000 2.152 6 R HA -0.007 4.332 4.340 -0.000 0.000 0.232 6 R C 2.120 178.410 176.300 -0.017 0.000 1.117 6 R CA 1.197 57.287 56.100 -0.016 0.000 0.981 6 R CB -0.721 29.563 30.300 -0.028 0.000 0.870 6 R HN 0.516 nan 8.270 nan 0.000 0.451 7 V N 0.715 120.618 119.914 -0.020 0.000 2.453 7 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 7 V C 2.600 178.694 176.094 -0.001 0.000 1.048 7 V CA 2.211 64.504 62.300 -0.012 0.000 1.049 7 V CB -0.678 31.139 31.823 -0.010 0.000 0.672 7 V HN 0.524 nan 8.190 nan 0.000 0.457 8 T N -2.022 112.537 114.554 0.009 0.000 2.788 8 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 8 T C 1.516 176.208 174.700 -0.012 0.000 1.044 8 T CA 1.666 63.767 62.100 0.000 0.000 1.139 8 T CB -0.404 68.464 68.868 0.001 0.000 0.867 8 T HN 0.405 nan 8.240 nan 0.000 0.454 9 D N 1.211 121.605 120.400 -0.009 0.000 2.084 9 D HA 0.023 4.663 4.640 -0.000 0.000 0.196 9 D C 2.058 178.349 176.300 -0.016 0.000 0.985 9 D CA 0.674 54.666 54.000 -0.012 0.000 0.826 9 D CB -0.637 40.158 40.800 -0.008 0.000 0.978 9 D HN 0.276 nan 8.370 nan 0.000 0.456 10 L N 0.585 121.798 121.223 -0.016 0.000 2.012 10 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 10 L C 2.012 178.867 176.870 -0.025 0.000 1.073 10 L CA 1.590 56.418 54.840 -0.019 0.000 0.748 10 L CB -0.338 41.711 42.059 -0.018 0.000 0.891 10 L HN 0.031 nan 8.230 nan 0.000 0.431 11 L N -1.077 120.131 121.223 -0.025 0.000 2.509 11 L HA 0.071 4.411 4.340 -0.000 0.000 0.222 11 L C 0.395 177.244 176.870 -0.036 0.000 1.123 11 L CA 0.182 55.001 54.840 -0.034 0.000 0.856 11 L CB -0.404 41.640 42.059 -0.026 0.000 0.985 11 L HN 0.308 nan 8.230 nan 0.000 0.456 12 E N 1.370 121.551 120.200 -0.030 0.000 2.320 12 E HA -0.214 4.136 4.350 -0.000 0.000 0.234 12 E C -0.240 176.338 176.600 -0.036 0.000 1.183 12 E CA 0.454 56.834 56.400 -0.032 0.000 0.713 12 E CB -1.827 27.855 29.700 -0.031 0.000 1.226 12 E HN 0.656 nan 8.360 nan 0.000 0.382 13 I N -3.882 116.664 120.570 -0.040 0.000 3.067 13 I HA 0.400 4.569 4.170 -0.000 0.000 0.312 13 I C 1.278 177.336 176.117 -0.099 0.000 1.073 13 I CA -1.034 60.234 61.300 -0.053 0.000 1.016 13 I CB 1.834 39.819 38.000 -0.025 0.000 1.227 13 I HN -0.058 nan 8.210 nan 0.000 0.456 14 E N 0.297 120.385 120.200 -0.188 0.000 2.112 14 E HA -0.009 4.340 4.350 -0.000 0.000 0.190 14 E C -0.166 176.153 176.600 -0.469 0.000 0.979 14 E CA 0.711 56.877 56.400 -0.390 0.000 0.814 14 E CB 0.310 29.653 29.700 -0.595 0.000 0.762 14 E HN 0.595 nan 8.360 nan 0.000 0.460 15 H N -0.691 118.385 119.070 0.009 0.000 2.572 15 H HA 0.218 4.774 4.556 -0.000 0.000 0.359 15 H C -2.240 173.102 175.328 0.023 0.000 1.134 15 H CA -2.649 53.403 56.048 0.007 0.000 1.187 15 H CB 1.575 31.343 29.762 0.010 0.000 1.597 15 H HN 0.045 nan 8.280 nan 0.000 0.524 16 P HA 0.222 nan 4.420 nan 0.000 0.220 16 P C -0.331 177.053 177.300 0.140 0.000 1.778 16 P CA 0.258 63.438 63.100 0.133 0.000 0.912 16 P CB -0.502 31.308 31.700 0.183 0.000 1.861 17 I N 1.116 121.776 120.570 0.150 0.000 2.447 17 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 17 I C -0.081 176.147 176.117 0.184 0.000 1.023 17 I CA -1.008 60.394 61.300 0.169 0.000 1.083 17 I CB 1.945 40.061 38.000 0.193 0.000 1.245 17 I HN -0.143 nan 8.210 nan 0.000 0.434 24 W N -0.299 121.009 121.300 0.014 0.000 0.608 24 W HA -0.423 4.237 4.660 -0.000 0.000 0.216 24 W C 1.946 178.453 176.519 -0.019 0.000 0.917 24 W CA 2.620 59.965 57.345 0.001 0.000 0.340 24 W CB -1.679 27.787 29.460 0.009 0.000 1.910 24 W HN 1.542 nan 8.180 nan 0.000 1.324 25 A N 0.368 123.303 122.820 0.192 0.000 1.970 25 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 25 A C 1.717 179.320 177.584 0.032 0.000 1.170 25 A CA 1.462 53.533 52.037 0.057 0.000 0.645 25 A CB -1.013 17.971 19.000 -0.026 0.000 0.816 25 A HN 0.680 nan 8.150 nan 0.000 0.447 26 G N 1.612 110.430 108.800 0.029 0.000 3.284 26 G HA2 0.358 4.318 3.960 -0.000 0.000 0.251 26 G HA3 0.358 4.318 3.960 -0.000 0.000 0.251 26 G C 0.538 175.424 174.900 -0.024 0.000 0.913 26 G CA 0.473 45.574 45.100 0.002 0.000 1.947 26 G HN 0.558 nan 8.290 nan 0.000 0.635 27 T N -1.645 112.896 114.554 -0.020 0.000 2.849 27 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 27 T C -1.202 173.461 174.700 -0.061 0.000 1.004 27 T CA -1.477 60.602 62.100 -0.035 0.000 1.021 27 T CB 2.030 70.889 68.868 -0.014 0.000 1.013 27 T HN -0.056 nan 8.240 nan 0.000 0.527 28 P HA -0.055 nan 4.420 nan 0.000 0.218 28 P C 1.581 178.818 177.300 -0.104 0.000 1.148 28 P CA 1.088 64.121 63.100 -0.112 0.000 0.822 28 P CB -0.273 31.355 31.700 -0.121 0.000 0.784 29 T N -0.175 114.333 114.554 -0.077 0.000 2.746 29 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 29 T C 1.655 176.309 174.700 -0.077 0.000 1.039 29 T CA 0.964 63.022 62.100 -0.070 0.000 1.142 29 T CB -0.859 67.980 68.868 -0.048 0.000 0.866 29 T HN -0.006 nan 8.240 nan 0.000 0.444 30 L N 1.469 122.649 121.223 -0.072 0.000 2.027 30 L HA 0.175 4.514 4.340 -0.000 0.000 0.206 30 L C 2.673 179.462 176.870 -0.134 0.000 1.074 30 L CA 1.822 56.608 54.840 -0.091 0.000 0.745 30 L CB -1.292 40.728 42.059 -0.064 0.000 0.898 30 L HN 0.229 nan 8.230 nan 0.000 0.433 31 A N -0.500 122.254 122.820 -0.111 0.000 1.908 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 31 A C 2.443 179.959 177.584 -0.113 0.000 1.181 31 A CA 2.086 54.058 52.037 -0.108 0.000 0.627 31 A CB -1.201 17.754 19.000 -0.074 0.000 0.818 31 A HN 0.562 nan 8.150 nan 0.000 0.445 32 A N -0.285 122.463 122.820 -0.120 0.000 1.933 32 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 32 A C 2.505 180.033 177.584 -0.095 0.000 1.175 32 A CA 2.104 54.074 52.037 -0.112 0.000 0.628 32 A CB -0.998 17.932 19.000 -0.117 0.000 0.814 32 A HN 1.072 nan 8.150 nan 0.000 0.444 33 A N -0.473 122.283 122.820 -0.107 0.000 1.877 33 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 33 A C 2.233 179.737 177.584 -0.133 0.000 1.186 33 A CA 1.880 53.855 52.037 -0.104 0.000 0.620 33 A CB -1.023 17.916 19.000 -0.103 0.000 0.822 33 A HN 0.418 nan 8.150 nan 0.000 0.443 34 V N -0.194 119.585 119.914 -0.224 0.000 2.343 34 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 34 V C 2.786 178.809 176.094 -0.119 0.000 1.051 34 V CA 2.338 64.465 62.300 -0.289 0.000 1.036 34 V CB -0.880 30.643 31.823 -0.500 0.000 0.654 34 V HN 0.549 nan 8.190 nan 0.000 0.451 35 S N -0.851 114.803 115.700 -0.076 0.000 2.368 35 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 35 S C 2.045 176.642 174.600 -0.006 0.000 1.030 35 S CA 1.197 59.389 58.200 -0.012 0.000 0.999 35 S CB -0.288 62.926 63.200 0.024 0.000 0.844 35 S HN 0.560 nan 8.310 nan 0.000 0.459 36 E N 1.395 121.582 120.200 -0.023 0.000 2.077 36 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 36 E C 2.186 178.793 176.600 0.011 0.000 0.989 36 E CA 1.017 57.411 56.400 -0.010 0.000 0.800 36 E CB -0.399 29.288 29.700 -0.021 0.000 0.746 36 E HN 0.470 nan 8.360 nan 0.000 0.452 37 A N -0.322 122.505 122.820 0.012 0.000 2.172 37 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 37 A C 1.732 179.407 177.584 0.151 0.000 1.154 37 A CA 1.650 53.721 52.037 0.057 0.000 0.701 37 A CB -0.239 18.780 19.000 0.031 0.000 0.789 37 A HN 0.351 nan 8.150 nan 0.000 0.465 38 G N -3.173 105.694 108.800 0.112 0.000 2.192 38 G HA2 0.034 3.994 3.960 -0.000 0.000 0.193 38 G HA3 0.034 3.994 3.960 -0.000 0.000 0.193 38 G C 0.725 175.697 174.900 0.120 0.000 0.999 38 G CA 0.220 45.381 45.100 0.100 0.000 0.659 38 G HN 1.276 nan 8.290 nan 0.000 0.503 39 G N -0.748 108.134 108.800 0.137 0.000 2.641 39 G HA2 0.674 4.633 3.960 -0.000 0.000 0.239 39 G HA3 0.674 4.633 3.960 -0.000 0.000 0.239 39 G C -0.507 174.422 174.900 0.049 0.000 1.402 39 G CA -0.368 44.801 45.100 0.115 0.000 1.046 39 G HN 0.974 nan 8.290 nan 0.000 0.565 40 L N 1.007 122.258 121.223 0.046 0.000 2.318 40 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 40 L C 0.657 177.535 176.870 0.013 0.000 1.008 40 L CA -0.322 54.536 54.840 0.031 0.000 0.846 40 L CB 0.850 42.926 42.059 0.028 0.000 1.220 40 L HN 0.593 nan 8.230 nan 0.000 0.423 41 G N 5.479 114.282 108.800 0.006 0.000 2.442 41 G HA2 0.472 4.432 3.960 -0.000 0.000 0.249 41 G HA3 0.472 4.432 3.960 -0.000 0.000 0.249 41 G C -0.561 174.368 174.900 0.047 0.000 1.263 41 G CA -0.294 44.794 45.100 -0.020 0.000 0.846 41 G HN 0.598 nan 8.290 nan 0.000 0.555 42 I N 1.707 122.290 120.570 0.022 0.000 2.499 42 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 42 I C -0.218 175.909 176.117 0.017 0.000 1.048 42 I CA -0.657 60.666 61.300 0.039 0.000 1.062 42 I CB 2.232 40.246 38.000 0.023 0.000 1.238 42 I HN 0.269 nan 8.210 nan 0.000 0.426 43 I N 5.185 125.771 120.570 0.027 0.000 2.416 43 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 43 I C 0.961 177.058 176.117 -0.034 0.000 1.051 43 I CA 0.032 61.323 61.300 -0.015 0.000 1.375 43 I CB 0.927 38.918 38.000 -0.015 0.000 1.407 43 I HN 0.634 nan 8.210 nan 0.000 0.516 44 G N 3.481 112.252 108.800 -0.048 0.000 2.350 44 G HA2 0.248 4.208 3.960 -0.000 0.000 0.306 44 G HA3 0.248 4.208 3.960 -0.000 0.000 0.306 44 G C 0.763 175.599 174.900 -0.107 0.000 1.094 44 G CA -0.401 44.663 45.100 -0.059 0.000 0.953 44 G HN 0.765 nan 8.290 nan 0.000 0.420 45 S N 1.747 117.387 115.700 -0.100 0.000 2.593 45 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 45 S C 2.319 176.845 174.600 -0.124 0.000 0.966 45 S CA 0.656 58.783 58.200 -0.121 0.000 0.914 45 S CB 0.209 63.352 63.200 -0.095 0.000 0.776 45 S HN 0.691 nan 8.310 nan 0.000 0.523 46 G N 2.264 111.002 108.800 -0.103 0.000 2.624 46 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.221 46 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.221 46 G C 0.743 175.577 174.900 -0.109 0.000 1.169 46 G CA 0.969 46.027 45.100 -0.071 0.000 0.771 46 G HN 0.953 nan 8.290 nan 0.000 0.598 50 P HA -0.256 nan 4.420 nan 0.000 0.217 50 P C 0.606 177.762 177.300 -0.238 0.000 1.151 50 P CA 1.795 64.703 63.100 -0.319 0.000 0.849 50 P CB 0.087 31.626 31.700 -0.267 0.000 0.787 51 D N -0.927 119.316 120.400 -0.261 0.000 2.144 51 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 51 D C 1.304 177.510 176.300 -0.157 0.000 0.978 51 D CA 1.159 55.054 54.000 -0.175 0.000 0.833 51 D CB -1.226 39.483 40.800 -0.153 0.000 0.961 51 D HN 0.142 nan 8.370 nan 0.000 0.470 52 D N 0.547 120.833 120.400 -0.191 0.000 2.097 52 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 52 D C 2.215 178.429 176.300 -0.144 0.000 0.989 52 D CA 0.501 54.404 54.000 -0.161 0.000 0.827 52 D CB -0.476 40.211 40.800 -0.189 0.000 0.966 52 D HN 0.168 nan 8.370 nan 0.000 0.456 53 L N 1.134 122.264 121.223 -0.155 0.000 2.042 53 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 53 L C 2.279 179.093 176.870 -0.093 0.000 1.076 53 L CA 1.673 56.441 54.840 -0.120 0.000 0.749 53 L CB -0.440 41.551 42.059 -0.113 0.000 0.893 53 L HN -0.121 nan 8.230 nan 0.000 0.432 54 R N -0.585 119.859 120.500 -0.093 0.000 2.092 54 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 54 R C 2.460 178.716 176.300 -0.074 0.000 1.119 54 R CA 1.569 57.627 56.100 -0.071 0.000 0.970 54 R CB -0.197 30.063 30.300 -0.068 0.000 0.864 54 R HN 0.383 nan 8.270 nan 0.000 0.440 55 K N -0.066 120.284 120.400 -0.083 0.000 2.026 55 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 55 K C 1.927 178.474 176.600 -0.089 0.000 1.048 55 K CA 1.385 57.625 56.287 -0.079 0.000 0.929 55 K CB -0.163 32.291 32.500 -0.076 0.000 0.713 55 K HN 0.237 nan 8.250 nan 0.000 0.439 56 A N 1.540 124.301 122.820 -0.098 0.000 1.873 56 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 56 A C 2.096 179.595 177.584 -0.142 0.000 1.193 56 A CA 1.790 53.761 52.037 -0.111 0.000 0.629 56 A CB -0.710 18.225 19.000 -0.108 0.000 0.826 56 A HN 0.366 nan 8.150 nan 0.000 0.447 57 I N -0.816 119.680 120.570 -0.124 0.000 2.286 57 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 57 I C 2.807 178.810 176.117 -0.189 0.000 1.115 57 I CA 1.485 62.687 61.300 -0.163 0.000 1.392 57 I CB -0.256 37.729 38.000 -0.025 0.000 1.065 57 I HN 0.399 nan 8.210 nan 0.000 0.418 58 S N 0.381 116.008 115.700 -0.122 0.000 2.368 58 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 58 S C 1.894 176.420 174.600 -0.123 0.000 1.029 58 S CA 1.411 59.549 58.200 -0.104 0.000 0.988 58 S CB -0.132 63.024 63.200 -0.072 0.000 0.838 58 S HN 0.418 nan 8.310 nan 0.000 0.462 59 E N 0.694 120.820 120.200 -0.123 0.000 2.085 59 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 59 E C 2.123 178.631 176.600 -0.153 0.000 0.994 59 E CA 1.343 57.672 56.400 -0.117 0.000 0.801 59 E CB -0.306 29.334 29.700 -0.101 0.000 0.743 59 E HN 0.490 nan 8.360 nan 0.000 0.453 60 L N 0.886 121.974 121.223 -0.224 0.000 2.042 60 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 60 L C 2.361 179.062 176.870 -0.281 0.000 1.076 60 L CA 1.475 56.136 54.840 -0.299 0.000 0.749 60 L CB -0.005 41.749 42.059 -0.508 0.000 0.893 60 L HN -0.025 nan 8.230 nan 0.000 0.432 61 R N -0.764 119.570 120.500 -0.277 0.000 2.189 61 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 61 R C 2.138 178.373 176.300 -0.109 0.000 1.092 61 R CA 1.231 57.223 56.100 -0.181 0.000 0.989 61 R CB -0.100 30.122 30.300 -0.129 0.000 0.876 61 R HN 0.566 nan 8.270 nan 0.000 0.457 62 Q N -0.259 119.479 119.800 -0.104 0.000 2.435 62 Q HA -0.061 4.279 4.340 -0.000 0.000 0.207 62 Q C 1.206 177.163 176.000 -0.071 0.000 0.956 62 Q CA 0.927 56.685 55.803 -0.074 0.000 0.917 62 Q CB 0.368 29.067 28.738 -0.066 0.000 0.997 62 Q HN 0.227 nan 8.270 nan 0.000 0.497 63 K N -0.898 119.448 120.400 -0.090 0.000 2.365 63 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 63 K C 0.405 176.964 176.600 -0.070 0.000 1.079 63 K CA 0.507 56.747 56.287 -0.078 0.000 0.979 63 K CB 1.124 33.570 32.500 -0.090 0.000 0.929 63 K HN -0.107 nan 8.250 nan 0.000 0.523 64 T N -0.156 114.350 114.554 -0.080 0.000 3.012 64 T HA 0.119 4.469 4.350 -0.000 0.000 0.330 64 T C -1.098 173.582 174.700 -0.033 0.000 1.321 64 T CA -0.665 61.403 62.100 -0.053 0.000 1.067 64 T CB 1.553 70.390 68.868 -0.051 0.000 1.235 64 T HN -0.135 nan 8.240 nan 0.000 0.479 65 D N 2.080 122.476 120.400 -0.007 0.000 2.323 65 D HA 0.148 4.788 4.640 -0.000 0.000 0.209 65 D C 0.674 177.002 176.300 0.047 0.000 0.973 65 D CA 0.721 54.731 54.000 0.017 0.000 0.874 65 D CB 0.377 41.182 40.800 0.009 0.000 0.930 65 D HN 0.490 nan 8.370 nan 0.000 0.521 66 K N 1.169 121.597 120.400 0.046 0.000 2.138 66 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 66 K C -2.355 174.323 176.600 0.131 0.000 1.015 66 K CA -1.532 54.790 56.287 0.058 0.000 0.917 66 K CB 0.028 32.546 32.500 0.029 0.000 1.021 66 K HN -0.129 nan 8.250 nan 0.000 0.485 67 P HA 0.015 nan 4.420 nan 0.000 0.270 67 P C -0.954 176.441 177.300 0.158 0.000 1.223 67 P CA 0.125 63.263 63.100 0.063 0.000 0.785 67 P CB 0.279 31.962 31.700 -0.027 0.000 0.923 68 F N -1.735 118.188 119.950 -0.045 0.000 2.779 68 F HA 0.850 5.377 4.527 -0.000 0.000 0.316 68 F C -0.615 175.151 175.800 -0.056 0.000 1.164 68 F CA -0.987 56.982 58.000 -0.052 0.000 0.924 68 F CB 0.791 39.756 39.000 -0.058 0.000 1.348 68 F HN 0.467 nan 8.300 nan 0.000 0.467 69 G N 0.003 108.810 108.800 0.012 0.000 2.680 69 G HA2 0.649 4.609 3.960 -0.000 0.000 0.290 69 G HA3 0.649 4.609 3.960 -0.000 0.000 0.290 69 G C -2.421 172.503 174.900 0.039 0.000 1.355 69 G CA -1.163 43.870 45.100 -0.110 0.000 0.903 69 G HN 0.753 nan 8.290 nan 0.000 0.474 70 V N 0.662 120.536 119.914 -0.066 0.000 2.588 70 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 70 V C -0.516 175.485 176.094 -0.155 0.000 1.042 70 V CA -1.068 61.194 62.300 -0.063 0.000 0.877 70 V CB 1.805 33.591 31.823 -0.062 0.000 0.996 70 V HN 0.747 nan 8.190 nan 0.000 0.425 71 N N 3.923 122.552 118.700 -0.119 0.000 2.455 71 N HA 0.555 5.295 4.740 -0.000 0.000 0.280 71 N C -1.043 174.379 175.510 -0.146 0.000 1.055 71 N CA -0.213 52.754 53.050 -0.139 0.000 0.961 71 N CB 0.849 39.302 38.487 -0.056 0.000 1.121 71 N HN 0.624 nan 8.380 nan 0.000 0.476 72 I N 3.770 124.220 120.570 -0.200 0.000 2.436 72 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 72 I C -0.456 175.712 176.117 0.086 0.000 1.010 72 I CA -0.966 60.286 61.300 -0.079 0.000 1.098 72 I CB 1.514 39.433 38.000 -0.135 0.000 1.266 72 I HN 0.345 nan 8.210 nan 0.000 0.434 73 I N 6.874 127.492 120.570 0.081 0.000 2.337 73 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 73 I C 1.146 177.338 176.117 0.125 0.000 1.046 73 I CA -0.044 61.314 61.300 0.096 0.000 1.324 73 I CB 1.129 39.157 38.000 0.046 0.000 1.409 73 I HN 0.652 nan 8.210 nan 0.000 0.494 74 L N 6.259 127.572 121.223 0.150 0.000 2.191 74 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 74 L C 2.069 178.984 176.870 0.076 0.000 1.103 74 L CA 0.840 55.766 54.840 0.142 0.000 0.769 74 L CB -0.375 41.751 42.059 0.112 0.000 0.908 74 L HN 0.675 nan 8.230 nan 0.000 0.438 75 V N -4.265 115.668 119.914 0.031 0.000 3.510 75 V HA 0.010 4.129 4.120 -0.000 0.000 0.270 75 V C 1.284 177.371 176.094 -0.010 0.000 1.201 75 V CA 0.130 62.426 62.300 -0.006 0.000 1.166 75 V CB -0.568 31.229 31.823 -0.043 0.000 0.825 75 V HN 0.284 nan 8.190 nan 0.000 0.484 76 S N 2.228 117.941 115.700 0.021 0.000 2.564 76 S HA 0.294 4.764 4.470 -0.000 0.000 0.278 76 S C -0.594 173.993 174.600 -0.021 0.000 1.333 76 S CA -0.564 57.651 58.200 0.025 0.000 1.048 76 S CB 1.073 64.330 63.200 0.094 0.000 0.900 76 S HN 0.476 nan 8.310 nan 0.000 0.505 77 P HA 0.057 nan 4.420 nan 0.000 0.237 77 P C 0.183 177.253 177.300 -0.383 0.000 1.178 77 P CA 0.759 63.678 63.100 -0.301 0.000 0.766 77 P CB -0.093 31.331 31.700 -0.461 0.000 0.876 78 W N -0.383 120.920 121.300 0.004 0.000 3.278 78 W HA 0.435 5.095 4.660 -0.000 0.000 0.308 78 W C 2.226 178.745 176.519 0.000 0.000 1.253 78 W CA 0.037 57.381 57.345 -0.002 0.000 1.759 78 W CB -0.445 29.003 29.460 -0.020 0.000 1.093 78 W HN -0.089 nan 8.180 nan 0.000 0.648 79 A N 1.106 124.034 122.820 0.180 0.000 1.881 79 A HA -0.335 3.984 4.320 -0.000 0.000 0.219 79 A C 1.797 179.422 177.584 0.068 0.000 1.215 79 A CA 2.648 54.762 52.037 0.129 0.000 0.648 79 A CB -0.881 18.216 19.000 0.162 0.000 0.832 79 A HN 0.184 nan 8.150 nan 0.000 0.455 80 D N -0.071 120.414 120.400 0.141 0.000 2.106 80 D HA -0.137 4.502 4.640 -0.000 0.000 0.191 80 D C 1.530 177.882 176.300 0.087 0.000 0.997 80 D CA 1.698 55.784 54.000 0.143 0.000 0.834 80 D CB -0.586 40.325 40.800 0.185 0.000 0.956 80 D HN 0.476 nan 8.370 nan 0.000 0.448 81 D N 0.067 120.555 120.400 0.147 0.000 2.144 81 D HA -0.074 4.565 4.640 -0.000 0.000 0.199 81 D C 2.326 178.661 176.300 0.058 0.000 0.984 81 D CA 0.294 54.375 54.000 0.134 0.000 0.834 81 D CB -0.361 40.588 40.800 0.249 0.000 0.955 81 D HN 0.225 nan 8.370 nan 0.000 0.465 82 L N 0.215 121.471 121.223 0.055 0.000 2.083 82 L HA -0.138 4.201 4.340 -0.000 0.000 0.209 82 L C 2.423 179.256 176.870 -0.061 0.000 1.083 82 L CA 0.584 55.416 54.840 -0.014 0.000 0.752 82 L CB -0.355 41.701 42.059 -0.004 0.000 0.899 82 L HN -0.028 nan 8.230 nan 0.000 0.433 83 V N -0.063 119.788 119.914 -0.106 0.000 2.343 83 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 83 V C 2.462 178.520 176.094 -0.060 0.000 1.051 83 V CA 1.768 63.983 62.300 -0.142 0.000 1.036 83 V CB -0.540 31.082 31.823 -0.334 0.000 0.654 83 V HN 0.417 nan 8.190 nan 0.000 0.451 84 K N -0.319 120.067 120.400 -0.023 0.000 2.097 84 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 84 K C 2.080 178.675 176.600 -0.008 0.000 1.049 84 K CA 1.321 57.610 56.287 0.003 0.000 0.933 84 K CB -0.409 32.106 32.500 0.027 0.000 0.717 84 K HN 0.316 nan 8.250 nan 0.000 0.442 85 V N 1.001 120.904 119.914 -0.019 0.000 2.332 85 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 85 V C 2.377 178.457 176.094 -0.023 0.000 1.055 85 V CA 1.656 63.940 62.300 -0.026 0.000 1.038 85 V CB -0.442 31.356 31.823 -0.042 0.000 0.651 85 V HN 0.464 nan 8.190 nan 0.000 0.450 86 C N -0.356 118.922 119.300 -0.037 0.000 2.429 86 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 86 C C 2.554 177.524 174.990 -0.033 0.000 1.262 86 C CA 0.873 59.866 59.018 -0.042 0.000 1.733 86 C CB -0.936 26.756 27.740 -0.080 0.000 2.010 86 C HN 0.530 nan 8.230 nan 0.000 0.483 87 I N 0.806 121.362 120.570 -0.023 0.000 2.179 87 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 87 I C 2.517 178.630 176.117 -0.007 0.000 1.088 87 I CA 1.695 62.989 61.300 -0.011 0.000 1.357 87 I CB -0.584 37.419 38.000 0.005 0.000 1.051 87 I HN 0.412 nan 8.210 nan 0.000 0.409 88 E N 0.485 120.683 120.200 -0.004 0.000 2.077 88 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 88 E C 1.664 178.265 176.600 0.001 0.000 0.989 88 E CA 0.965 57.364 56.400 -0.001 0.000 0.800 88 E CB 0.023 29.722 29.700 -0.002 0.000 0.746 88 E HN 0.358 nan 8.360 nan 0.000 0.452 89 E N 0.532 120.735 120.200 0.005 0.000 2.489 89 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 89 E C -0.400 176.216 176.600 0.027 0.000 1.057 89 E CA 0.119 56.532 56.400 0.023 0.000 0.866 89 E CB 0.060 29.785 29.700 0.042 0.000 0.916 89 E HN 0.185 nan 8.360 nan 0.000 0.500 90 K N 0.191 120.590 120.400 -0.002 0.000 3.451 90 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 90 K C -0.372 176.189 176.600 -0.064 0.000 0.944 90 K CA 0.099 56.371 56.287 -0.025 0.000 0.734 90 K CB -1.893 30.599 32.500 -0.013 0.000 1.437 90 K HN -0.061 nan 8.250 nan 0.000 0.454 91 V N 0.795 120.649 119.914 -0.101 0.000 2.572 91 V HA -0.013 4.107 4.120 -0.000 0.000 0.291 91 V C -0.853 175.044 176.094 -0.328 0.000 1.039 91 V CA -1.090 61.046 62.300 -0.274 0.000 1.055 91 V CB 1.058 32.758 31.823 -0.206 0.000 0.969 91 V HN 0.243 nan 8.190 nan 0.000 0.482 92 P HA -0.046 nan 4.420 nan 0.000 0.216 92 P C 0.012 177.161 177.300 -0.251 0.000 1.153 92 P CA 0.981 63.890 63.100 -0.318 0.000 0.848 92 P CB 0.204 31.691 31.700 -0.356 0.000 0.787 93 V N -0.944 118.786 119.914 -0.306 0.000 2.789 93 V HA 0.363 4.483 4.120 -0.000 0.000 0.311 93 V C -0.454 175.511 176.094 -0.215 0.000 1.073 93 V CA -0.803 61.375 62.300 -0.203 0.000 0.921 93 V CB 2.888 34.614 31.823 -0.160 0.000 1.009 93 V HN -0.371 nan 8.190 nan 0.000 0.426 94 V N 3.022 122.821 119.914 -0.191 0.000 2.483 94 V HA 0.633 4.753 4.120 -0.000 0.000 0.297 94 V C 0.121 176.006 176.094 -0.348 0.000 1.027 94 V CA -0.337 61.783 62.300 -0.300 0.000 0.855 94 V CB 2.284 33.896 31.823 -0.351 0.000 0.995 94 V HN 1.073 nan 8.190 nan 0.000 0.424 95 T N 1.765 116.094 114.554 -0.375 0.000 2.925 95 T HA 0.834 5.184 4.350 -0.000 0.000 0.285 95 T C -0.952 173.475 174.700 -0.454 0.000 1.021 95 T CA -0.456 61.485 62.100 -0.264 0.000 1.042 95 T CB 1.568 70.379 68.868 -0.095 0.000 1.037 95 T HN 0.170 nan 8.240 nan 0.000 0.481 96 F N -0.076 119.886 119.950 0.019 0.000 2.563 96 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 96 F C 0.720 176.540 175.800 0.034 0.000 1.076 96 F CA -0.555 57.461 58.000 0.027 0.000 0.921 96 F CB 2.637 41.666 39.000 0.048 0.000 1.209 96 F HN 1.086 nan 8.300 nan 0.000 0.462 97 G N -0.007 108.935 108.800 0.237 0.000 2.730 97 G HA2 0.581 4.541 3.960 -0.000 0.000 0.289 97 G HA3 0.581 4.541 3.960 -0.000 0.000 0.289 97 G C -0.373 174.599 174.900 0.119 0.000 1.341 97 G CA -0.601 44.588 45.100 0.148 0.000 0.932 97 G HN 1.422 nan 8.290 nan 0.000 0.481 98 A N -1.650 121.213 122.820 0.072 0.000 2.869 98 A HA 0.405 4.725 4.320 -0.000 0.000 0.280 98 A C 1.343 178.945 177.584 0.030 0.000 1.458 98 A CA 2.002 54.056 52.037 0.029 0.000 0.776 98 A CB -1.426 17.566 19.000 -0.013 0.000 1.028 98 A HN 2.902 nan 8.150 nan 0.000 0.547 99 G N -1.304 107.518 108.800 0.037 0.000 2.356 99 G HA2 0.462 4.422 3.960 -0.000 0.000 0.288 99 G HA3 0.462 4.422 3.960 -0.000 0.000 0.288 99 G C -1.015 173.881 174.900 -0.007 0.000 1.302 99 G CA 0.014 45.120 45.100 0.010 0.000 0.887 99 G HN 1.303 nan 8.290 nan 0.000 0.521 100 N N 1.465 120.140 118.700 -0.042 0.000 2.420 100 N HA 0.463 5.203 4.740 -0.000 0.000 0.249 100 N C -1.347 174.074 175.510 -0.148 0.000 1.033 100 N CA -2.006 51.001 53.050 -0.073 0.000 0.944 100 N CB 1.673 40.118 38.487 -0.070 0.000 1.113 100 N HN 0.248 nan 8.380 nan 0.000 0.502 101 P HA 0.098 nan 4.420 nan 0.000 0.257 101 P C 0.766 177.874 177.300 -0.320 0.000 1.325 101 P CA 0.059 62.907 63.100 -0.421 0.000 0.850 101 P CB 0.279 31.431 31.700 -0.913 0.000 1.324 102 T N 0.984 115.415 114.554 -0.204 0.000 2.653 102 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 102 T C 1.738 176.320 174.700 -0.196 0.000 1.037 102 T CA 2.018 64.027 62.100 -0.152 0.000 1.159 102 T CB -0.516 68.283 68.868 -0.115 0.000 0.859 102 T HN 0.293 nan 8.240 nan 0.000 0.449 103 K N -0.179 120.035 120.400 -0.309 0.000 2.117 103 K HA -0.246 4.074 4.320 -0.000 0.000 0.215 103 K C 1.701 178.052 176.600 -0.414 0.000 1.053 103 K CA 2.110 58.133 56.287 -0.440 0.000 0.935 103 K CB -0.272 31.795 32.500 -0.722 0.000 0.719 103 K HN 0.508 nan 8.250 nan 0.000 0.460 104 Y N -0.282 119.935 120.300 -0.139 0.000 2.478 104 Y HA 0.180 4.730 4.550 -0.000 0.000 0.261 104 Y C 1.772 177.661 175.900 -0.018 0.000 1.127 104 Y CA -0.143 57.916 58.100 -0.068 0.000 1.288 104 Y CB 0.069 38.495 38.460 -0.057 0.000 1.084 104 Y HN -0.004 nan 8.280 nan 0.000 0.530 105 I N 0.149 120.768 120.570 0.082 0.000 2.163 105 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 105 I C 2.749 178.913 176.117 0.078 0.000 1.085 105 I CA 1.631 62.986 61.300 0.091 0.000 1.347 105 I CB -0.338 37.687 38.000 0.042 0.000 1.044 105 I HN 0.157 nan 8.210 nan 0.000 0.408 106 R N 1.065 121.592 120.500 0.045 0.000 2.083 106 R HA -0.241 4.098 4.340 -0.000 0.000 0.237 106 R C 2.270 178.600 176.300 0.049 0.000 1.137 106 R CA 2.043 58.163 56.100 0.034 0.000 0.951 106 R CB -0.259 30.050 30.300 0.014 0.000 0.851 106 R HN 0.401 nan 8.270 nan 0.000 0.434 107 E N 0.313 120.554 120.200 0.069 0.000 2.077 107 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 107 E C 2.177 178.818 176.600 0.069 0.000 0.989 107 E CA 1.090 57.533 56.400 0.070 0.000 0.800 107 E CB -0.036 29.720 29.700 0.093 0.000 0.746 107 E HN 0.372 nan 8.360 nan 0.000 0.452 108 L N 0.480 121.761 121.223 0.095 0.000 2.083 108 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 108 L C 2.620 179.518 176.870 0.046 0.000 1.083 108 L CA 1.174 56.059 54.840 0.077 0.000 0.752 108 L CB -0.229 41.903 42.059 0.121 0.000 0.899 108 L HN 0.035 nan 8.230 nan 0.000 0.433 109 K N 0.472 120.902 120.400 0.049 0.000 2.062 109 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 109 K C 1.885 178.496 176.600 0.018 0.000 1.051 109 K CA 1.264 57.569 56.287 0.030 0.000 0.941 109 K CB 0.011 32.529 32.500 0.031 0.000 0.719 109 K HN 0.235 nan 8.250 nan 0.000 0.440 110 E N 0.009 120.222 120.200 0.021 0.000 2.265 110 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 110 E C 0.759 177.365 176.600 0.010 0.000 0.996 110 E CA 0.728 57.136 56.400 0.014 0.000 0.832 110 E CB -0.046 29.664 29.700 0.017 0.000 0.756 110 E HN 0.362 nan 8.360 nan 0.000 0.491 111 N N -0.249 118.457 118.700 0.011 0.000 2.314 111 N HA 0.018 4.757 4.740 -0.000 0.000 0.200 111 N C 0.702 176.208 175.510 -0.008 0.000 1.135 111 N CA 0.649 53.700 53.050 0.003 0.000 0.835 111 N CB 1.330 39.820 38.487 0.005 0.000 0.989 111 N HN 0.216 nan 8.380 nan 0.000 0.478 112 G N 0.943 109.738 108.800 -0.008 0.000 2.141 112 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 112 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 112 G C 0.155 175.036 174.900 -0.030 0.000 0.982 112 G CA 0.202 45.291 45.100 -0.018 0.000 0.662 112 G HN 0.292 nan 8.290 nan 0.000 0.527 113 T N 2.001 116.539 114.554 -0.027 0.000 2.889 113 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 113 T C 0.283 174.967 174.700 -0.028 0.000 0.995 113 T CA -0.301 61.772 62.100 -0.044 0.000 1.092 113 T CB 1.549 70.392 68.868 -0.042 0.000 0.954 113 T HN 0.151 nan 8.240 nan 0.000 0.506 114 K N 2.567 122.939 120.400 -0.047 0.000 2.258 114 K HA 0.422 4.742 4.320 -0.000 0.000 0.284 114 K C -0.690 175.901 176.600 -0.015 0.000 1.051 114 K CA -0.427 55.842 56.287 -0.029 0.000 0.923 114 K CB 1.427 33.901 32.500 -0.044 0.000 1.046 114 K HN 0.315 nan 8.250 nan 0.000 0.474 115 V N 5.248 125.180 119.914 0.029 0.000 2.370 115 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 115 V C 0.238 176.380 176.094 0.081 0.000 1.023 115 V CA -0.705 61.645 62.300 0.083 0.000 0.857 115 V CB 1.086 33.006 31.823 0.162 0.000 0.985 115 V HN 0.579 nan 8.190 nan 0.000 0.443 116 I N 6.850 127.465 120.570 0.075 0.000 2.537 116 I HA 0.332 4.502 4.170 -0.000 0.000 0.276 116 I C -2.603 173.584 176.117 0.116 0.000 1.063 116 I CA -1.786 59.555 61.300 0.068 0.000 1.144 116 I CB 1.925 39.938 38.000 0.022 0.000 1.252 116 I HN 0.413 nan 8.210 nan 0.000 0.480 117 P HA 0.075 nan 4.420 nan 0.000 0.269 117 P C -0.348 177.024 177.300 0.120 0.000 1.209 117 P CA -0.114 63.100 63.100 0.190 0.000 0.776 117 P CB 0.882 32.668 31.700 0.143 0.000 0.876 118 V N 3.793 123.783 119.914 0.127 0.000 2.407 118 V HA 0.365 4.485 4.120 -0.000 0.000 0.278 118 V C 0.558 176.702 176.094 0.083 0.000 1.037 118 V CA -0.300 62.056 62.300 0.094 0.000 0.900 118 V CB 1.157 33.037 31.823 0.095 0.000 0.983 118 V HN 0.417 nan 8.190 nan 0.000 0.459 119 V N 2.380 122.333 119.914 0.065 0.000 3.001 119 V HA 1.003 5.123 4.120 -0.000 0.000 0.314 119 V C 0.213 176.338 176.094 0.052 0.000 1.099 119 V CA -0.264 62.068 62.300 0.054 0.000 0.989 119 V CB 2.128 33.976 31.823 0.041 0.000 1.040 119 V HN 0.910 nan 8.190 nan 0.000 0.434 120 A N 1.890 124.739 122.820 0.048 0.000 2.605 120 A HA 0.791 5.111 4.320 -0.000 0.000 0.292 120 A C 0.382 177.990 177.584 0.040 0.000 1.055 120 A CA 0.410 52.476 52.037 0.048 0.000 0.969 120 A CB -0.399 18.635 19.000 0.057 0.000 1.236 120 A HN 1.950 nan 8.150 nan 0.000 0.534 121 S N -1.637 114.083 115.700 0.033 0.000 2.537 121 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 121 S C 0.004 174.617 174.600 0.021 0.000 1.142 121 S CA 0.136 58.352 58.200 0.026 0.000 0.870 121 S CB 1.442 64.656 63.200 0.023 0.000 1.112 121 S HN 0.091 nan 8.310 nan 0.000 0.466 122 D N 2.197 122.607 120.400 0.018 0.000 2.144 122 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 122 D C 1.731 178.037 176.300 0.010 0.000 0.984 122 D CA 2.131 56.139 54.000 0.013 0.000 0.834 122 D CB -0.054 40.753 40.800 0.011 0.000 0.955 122 D HN 0.477 nan 8.370 nan 0.000 0.465 123 S N -0.376 115.330 115.700 0.009 0.000 2.353 123 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 123 S C 1.709 176.311 174.600 0.004 0.000 1.035 123 S CA 0.884 59.087 58.200 0.005 0.000 1.025 123 S CB -0.486 62.717 63.200 0.005 0.000 0.902 123 S HN 0.304 nan 8.310 nan 0.000 0.440 124 L N 1.856 123.084 121.223 0.008 0.000 2.083 124 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 124 L C 2.346 179.222 176.870 0.009 0.000 1.083 124 L CA 1.723 56.567 54.840 0.007 0.000 0.752 124 L CB -1.181 40.886 42.059 0.014 0.000 0.899 124 L HN 0.253 nan 8.230 nan 0.000 0.433 125 A N -0.348 122.480 122.820 0.012 0.000 1.865 125 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 125 A C 1.727 179.315 177.584 0.006 0.000 1.191 125 A CA 1.058 53.102 52.037 0.012 0.000 0.623 125 A CB -0.522 18.485 19.000 0.011 0.000 0.826 125 A HN 0.471 nan 8.150 nan 0.000 0.444 129 E N 1.436 121.638 120.200 0.003 0.000 2.051 129 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 129 E C 2.254 178.854 176.600 -0.001 0.000 0.991 129 E CA 2.014 58.415 56.400 0.002 0.000 0.799 129 E CB -0.050 29.651 29.700 0.000 0.000 0.748 129 E HN 0.661 nan 8.360 nan 0.000 0.449 130 R N -0.246 120.251 120.500 -0.005 0.000 2.120 130 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 130 R C 2.189 178.483 176.300 -0.009 0.000 1.123 130 R CA 0.967 57.063 56.100 -0.008 0.000 0.975 130 R CB -0.177 30.117 30.300 -0.010 0.000 0.866 130 R HN 0.130 nan 8.270 nan 0.000 0.446 131 A N -0.099 122.714 122.820 -0.012 0.000 2.209 131 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 131 A C 1.292 178.873 177.584 -0.004 0.000 1.158 131 A CA 1.014 53.042 52.037 -0.015 0.000 0.742 131 A CB -0.029 18.954 19.000 -0.027 0.000 0.790 131 A HN 0.476 nan 8.150 nan 0.000 0.472 132 G N -2.304 106.498 108.800 0.002 0.000 2.135 132 G HA2 0.193 4.153 3.960 -0.000 0.000 0.183 132 G HA3 0.193 4.153 3.960 -0.000 0.000 0.183 132 G C 0.284 175.196 174.900 0.020 0.000 1.004 132 G CA 0.053 45.159 45.100 0.009 0.000 0.677 132 G HN 1.481 nan 8.290 nan 0.000 0.512 133 A N 0.117 122.951 122.820 0.024 0.000 2.462 133 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 133 A C 1.234 178.833 177.584 0.025 0.000 1.076 133 A CA 0.799 52.859 52.037 0.038 0.000 0.773 133 A CB 0.314 19.340 19.000 0.044 0.000 1.010 133 A HN 0.251 nan 8.150 nan 0.000 0.493 134 D N 0.678 121.094 120.400 0.026 0.000 2.234 134 D HA 0.245 4.885 4.640 -0.000 0.000 0.205 134 D C 0.775 177.078 176.300 0.006 0.000 0.962 134 D CA 1.812 55.819 54.000 0.011 0.000 0.855 134 D CB 0.255 41.059 40.800 0.006 0.000 0.951 134 D HN 0.734 nan 8.370 nan 0.000 0.500 135 A N -0.116 122.712 122.820 0.013 0.000 2.564 135 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 135 A C -1.303 176.293 177.584 0.020 0.000 1.102 135 A CA -0.607 51.434 52.037 0.006 0.000 0.660 135 A CB 1.419 20.418 19.000 -0.001 0.000 1.283 135 A HN -0.014 nan 8.150 nan 0.000 0.430 136 V N -1.928 117.995 119.914 0.015 0.000 3.007 136 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 136 V C -0.908 175.201 176.094 0.024 0.000 1.120 136 V CA -0.733 61.583 62.300 0.028 0.000 0.980 136 V CB 1.691 33.529 31.823 0.026 0.000 1.033 136 V HN 0.778 nan 8.190 nan 0.000 0.429 137 I N 2.969 123.562 120.570 0.039 0.000 2.328 137 I HA 0.683 4.853 4.170 -0.000 0.000 0.287 137 I C 0.626 176.768 176.117 0.043 0.000 1.012 137 I CA -0.529 60.795 61.300 0.040 0.000 1.195 137 I CB 1.597 39.628 38.000 0.052 0.000 1.350 137 I HN 0.924 nan 8.210 nan 0.000 0.464 138 A N 6.120 128.961 122.820 0.034 0.000 2.310 138 A HA 0.344 4.664 4.320 -0.000 0.000 0.300 138 A C -0.043 177.569 177.584 0.047 0.000 1.269 138 A CA -0.285 51.773 52.037 0.036 0.000 0.909 138 A CB 0.162 19.175 19.000 0.023 0.000 1.144 138 A HN 0.755 nan 8.150 nan 0.000 0.540 139 E N 3.137 123.371 120.200 0.056 0.000 2.092 139 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 139 E C 0.611 177.251 176.600 0.066 0.000 0.919 139 E CA -0.420 56.019 56.400 0.065 0.000 0.760 139 E CB 0.976 30.721 29.700 0.074 0.000 1.106 139 E HN 0.748 nan 8.360 nan 0.000 0.408 143 S N 0.988 116.727 115.700 0.065 0.000 2.573 143 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 143 S C 0.771 175.414 174.600 0.072 0.000 1.346 143 S CA 0.478 58.720 58.200 0.070 0.000 1.034 143 S CB 0.722 63.968 63.200 0.077 0.000 0.879 143 S HN 0.385 nan 8.310 nan 0.000 0.528 144 G N 1.354 110.202 108.800 0.081 0.000 2.572 144 G HA2 0.554 4.514 3.960 -0.000 0.000 0.261 144 G HA3 0.554 4.514 3.960 -0.000 0.000 0.261 144 G C 0.636 175.585 174.900 0.082 0.000 1.197 144 G CA 0.039 45.192 45.100 0.088 0.000 0.870 144 G HN 1.665 nan 8.290 nan 0.000 0.548 145 G N -0.202 108.631 108.800 0.054 0.000 2.584 145 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.229 145 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.229 145 G C -0.166 174.712 174.900 -0.037 0.000 1.320 145 G CA -0.041 45.059 45.100 0.001 0.000 0.891 145 G HN 1.087 nan 8.290 nan 0.000 0.573 146 H N 0.245 119.379 119.070 0.106 0.000 2.886 146 H HA 0.477 5.033 4.556 -0.000 0.000 0.329 146 H C 1.101 176.478 175.328 0.083 0.000 1.044 146 H CA 1.075 57.182 56.048 0.099 0.000 1.456 146 H CB 0.303 30.130 29.762 0.108 0.000 1.464 146 H HN 0.723 nan 8.280 nan 0.000 0.573 147 I N 0.053 120.727 120.570 0.174 0.000 2.828 147 I HA 0.713 4.883 4.170 -0.000 0.000 0.302 147 I C 0.547 176.726 176.117 0.104 0.000 1.101 147 I CA -1.160 60.210 61.300 0.117 0.000 1.031 147 I CB 2.224 40.272 38.000 0.080 0.000 1.231 147 I HN 0.589 nan 8.210 nan 0.000 0.427 148 G N 2.450 111.301 108.800 0.084 0.000 2.582 148 G HA2 0.399 4.359 3.960 -0.000 0.000 0.232 148 G HA3 0.399 4.359 3.960 -0.000 0.000 0.232 148 G C 0.106 175.041 174.900 0.058 0.000 1.458 148 G CA -0.129 45.012 45.100 0.069 0.000 1.062 148 G HN 0.879 nan 8.290 nan 0.000 0.566 149 E N -1.665 118.565 120.200 0.051 0.000 2.630 149 E HA 0.327 4.677 4.350 -0.000 0.000 0.218 149 E C -0.464 176.163 176.600 0.045 0.000 0.977 149 E CA -0.201 56.226 56.400 0.045 0.000 1.038 149 E CB 1.033 30.756 29.700 0.039 0.000 1.051 149 E HN 0.102 nan 8.360 nan 0.000 0.487 150 V N 2.129 122.073 119.914 0.050 0.000 2.555 150 V HA 0.282 4.402 4.120 -0.000 0.000 0.302 150 V C 0.462 176.594 176.094 0.064 0.000 1.038 150 V CA -0.806 61.526 62.300 0.054 0.000 0.887 150 V CB 1.691 33.545 31.823 0.051 0.000 0.991 150 V HN 0.338 nan 8.190 nan 0.000 0.434 151 T N 0.518 115.116 114.554 0.074 0.000 2.899 151 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 151 T C 1.286 176.054 174.700 0.113 0.000 1.033 151 T CA 0.290 62.445 62.100 0.092 0.000 1.084 151 T CB 1.128 70.054 68.868 0.096 0.000 0.979 151 T HN 0.654 nan 8.240 nan 0.000 0.532 152 T N 1.433 116.059 114.554 0.119 0.000 2.699 152 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 152 T C 1.249 176.024 174.700 0.124 0.000 1.036 152 T CA 1.570 63.736 62.100 0.110 0.000 1.147 152 T CB -0.665 68.269 68.868 0.110 0.000 0.862 152 T HN 0.613 nan 8.240 nan 0.000 0.446 153 F N 1.025 120.995 119.950 0.032 0.000 2.126 153 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 153 F C 2.275 178.090 175.800 0.026 0.000 1.096 153 F CA 1.066 59.084 58.000 0.030 0.000 1.255 153 F CB -0.236 38.779 39.000 0.025 0.000 0.997 153 F HN -0.051 nan 8.300 nan 0.000 0.479 154 V N -0.727 119.318 119.914 0.219 0.000 2.379 154 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 154 V C 2.088 178.216 176.094 0.056 0.000 1.035 154 V CA 1.284 63.661 62.300 0.128 0.000 1.035 154 V CB -0.463 31.433 31.823 0.122 0.000 0.673 154 V HN 0.297 nan 8.190 nan 0.000 0.457 155 L N 0.181 121.438 121.223 0.056 0.000 1.994 155 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 155 L C 2.383 179.259 176.870 0.011 0.000 1.071 155 L CA 1.945 56.806 54.840 0.035 0.000 0.745 155 L CB -0.537 41.549 42.059 0.044 0.000 0.892 155 L HN 0.127 nan 8.230 nan 0.000 0.431 156 V N 0.486 120.398 119.914 -0.003 0.000 2.392 156 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 156 V C 2.512 178.578 176.094 -0.047 0.000 1.059 156 V CA 1.900 64.183 62.300 -0.027 0.000 1.051 156 V CB -1.082 30.717 31.823 -0.040 0.000 0.658 156 V HN 0.602 nan 8.190 nan 0.000 0.455 157 N N 0.824 119.487 118.700 -0.062 0.000 2.028 157 N HA -0.215 4.525 4.740 -0.000 0.000 0.194 157 N C 1.879 177.371 175.510 -0.029 0.000 1.050 157 N CA 2.107 55.120 53.050 -0.061 0.000 0.848 157 N CB -0.288 38.159 38.487 -0.067 0.000 1.038 157 N HN 0.337 nan 8.380 nan 0.000 0.423 158 K N 0.527 120.920 120.400 -0.011 0.000 2.032 158 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 158 K C 1.991 178.588 176.600 -0.005 0.000 1.048 158 K CA 1.178 57.464 56.287 -0.001 0.000 0.927 158 K CB -0.722 31.784 32.500 0.011 0.000 0.712 158 K HN 0.089 nan 8.250 nan 0.000 0.441 159 V N 0.376 120.287 119.914 -0.005 0.000 2.343 159 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 159 V C 2.185 178.270 176.094 -0.015 0.000 1.051 159 V CA 2.095 64.392 62.300 -0.005 0.000 1.036 159 V CB -0.608 31.215 31.823 -0.001 0.000 0.654 159 V HN 0.319 nan 8.190 nan 0.000 0.451 160 S N -0.400 115.284 115.700 -0.026 0.000 2.383 160 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 160 S C 2.094 176.677 174.600 -0.027 0.000 1.030 160 S CA 1.577 59.755 58.200 -0.035 0.000 1.002 160 S CB -0.329 62.841 63.200 -0.050 0.000 0.829 160 S HN 0.547 nan 8.310 nan 0.000 0.467 161 R N 0.713 121.201 120.500 -0.021 0.000 2.115 161 R HA 0.079 4.419 4.340 -0.000 0.000 0.230 161 R C 2.258 178.551 176.300 -0.011 0.000 1.111 161 R CA 1.304 57.395 56.100 -0.015 0.000 0.976 161 R CB -0.212 30.082 30.300 -0.011 0.000 0.870 161 R HN 0.249 nan 8.270 nan 0.000 0.445 162 S N 0.058 115.752 115.700 -0.009 0.000 2.458 162 S HA 0.021 4.491 4.470 -0.000 0.000 0.223 162 S C 0.712 175.308 174.600 -0.007 0.000 1.019 162 S CA 0.289 58.486 58.200 -0.006 0.000 0.937 162 S CB 0.478 63.676 63.200 -0.003 0.000 0.788 162 S HN 0.196 nan 8.310 nan 0.000 0.511 163 V N -0.222 119.686 119.914 -0.010 0.000 2.823 163 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 163 V C -0.078 176.007 176.094 -0.015 0.000 1.072 163 V CA -0.963 61.331 62.300 -0.010 0.000 0.937 163 V CB 1.662 33.481 31.823 -0.008 0.000 1.013 163 V HN 0.038 nan 8.190 nan 0.000 0.430 164 N N 2.146 120.838 118.700 -0.013 0.000 2.395 164 N HA 0.208 4.948 4.740 -0.000 0.000 0.175 164 N C 0.879 176.378 175.510 -0.018 0.000 1.029 164 N CA 0.712 53.753 53.050 -0.015 0.000 0.897 164 N CB 0.045 38.526 38.487 -0.011 0.000 0.991 164 N HN 0.887 nan 8.380 nan 0.000 0.441 165 I N -0.043 120.518 120.570 -0.015 0.000 2.813 165 I HA 0.221 4.390 4.170 -0.000 0.000 0.287 165 I C -2.447 173.655 176.117 -0.026 0.000 1.196 165 I CA -1.953 59.338 61.300 -0.016 0.000 1.421 165 I CB 0.112 38.108 38.000 -0.008 0.000 1.365 165 I HN -0.286 nan 8.210 nan 0.000 0.591 166 P HA 0.118 nan 4.420 nan 0.000 0.268 166 P C -0.683 176.588 177.300 -0.048 0.000 1.205 166 P CA -0.120 62.948 63.100 -0.053 0.000 0.771 166 P CB 0.796 32.464 31.700 -0.054 0.000 0.858 167 V N 4.837 124.710 119.914 -0.068 0.000 2.483 167 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 167 V C 0.402 176.457 176.094 -0.065 0.000 1.035 167 V CA -0.479 61.790 62.300 -0.052 0.000 0.896 167 V CB 1.353 33.145 31.823 -0.050 0.000 0.986 167 V HN 0.356 nan 8.190 nan 0.000 0.447 168 I N 3.643 124.197 120.570 -0.026 0.000 2.362 168 I HA 0.617 4.787 4.170 -0.000 0.000 0.289 168 I C 0.467 176.594 176.117 0.016 0.000 0.994 168 I CA -0.486 60.810 61.300 -0.007 0.000 1.158 168 I CB 1.709 39.719 38.000 0.017 0.000 1.315 168 I HN 0.672 nan 8.210 nan 0.000 0.451 169 A N 5.367 128.205 122.820 0.031 0.000 2.366 169 A HA 0.822 5.142 4.320 -0.000 0.000 0.272 169 A C -0.101 177.520 177.584 0.062 0.000 1.135 169 A CA -0.237 51.828 52.037 0.047 0.000 0.804 169 A CB 0.513 19.552 19.000 0.065 0.000 1.064 169 A HN 0.834 nan 8.150 nan 0.000 0.499 170 A N 1.537 124.392 122.820 0.060 0.000 2.422 170 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 170 A C 0.115 177.738 177.584 0.065 0.000 1.041 170 A CA -0.020 52.055 52.037 0.064 0.000 0.708 170 A CB 1.104 20.144 19.000 0.067 0.000 1.257 170 A HN 2.773 nan 8.150 nan 0.000 0.414 171 G N 0.343 109.181 108.800 0.063 0.000 3.373 171 G HA2 0.514 4.473 3.960 -0.000 0.000 0.685 171 G HA3 0.514 4.473 3.960 -0.000 0.000 0.685 171 G C 1.025 175.965 174.900 0.066 0.000 1.166 171 G CA 0.711 45.850 45.100 0.065 0.000 1.063 171 G HN 2.818 nan 8.290 nan 0.000 0.481 172 G N 0.097 108.930 108.800 0.056 0.000 2.157 172 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.248 172 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.248 172 G C 0.400 175.328 174.900 0.046 0.000 0.979 172 G CA 0.456 45.590 45.100 0.055 0.000 0.650 172 G HN 1.618 nan 8.290 nan 0.000 0.529 173 I N 0.754 121.343 120.570 0.033 0.000 2.312 173 I HA 0.601 4.770 4.170 -0.000 0.000 0.290 173 I C 0.901 177.001 176.117 -0.028 0.000 1.008 173 I CA 0.182 61.492 61.300 0.018 0.000 1.226 173 I CB 1.698 39.716 38.000 0.031 0.000 1.371 173 I HN 0.201 nan 8.210 nan 0.000 0.468 174 A N 4.682 127.485 122.820 -0.029 0.000 2.661 174 A HA 0.376 4.696 4.320 -0.000 0.000 0.278 174 A C -0.408 177.143 177.584 -0.055 0.000 1.090 174 A CA -0.159 51.840 52.037 -0.063 0.000 0.969 174 A CB -0.049 18.928 19.000 -0.038 0.000 1.240 174 A HN 0.741 nan 8.150 nan 0.000 0.578 175 D N -4.209 116.171 120.400 -0.032 0.000 2.725 175 D HA 0.328 4.968 4.640 -0.000 0.000 0.292 175 D C 0.930 177.234 176.300 0.006 0.000 1.288 175 D CA 0.206 54.196 54.000 -0.017 0.000 0.784 175 D CB 0.322 41.119 40.800 -0.004 0.000 1.308 175 D HN 0.013 nan 8.370 nan 0.000 0.429 176 G N -0.294 108.518 108.800 0.020 0.000 2.432 176 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 176 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 176 G C 1.273 176.217 174.900 0.074 0.000 1.135 176 G CA 0.775 45.914 45.100 0.065 0.000 0.767 176 G HN 0.439 nan 8.290 nan 0.000 0.550 177 R N 0.397 120.920 120.500 0.039 0.000 2.096 177 R HA -0.013 4.327 4.340 -0.000 0.000 0.240 177 R C 2.059 178.395 176.300 0.059 0.000 1.139 177 R CA 0.725 56.845 56.100 0.035 0.000 0.952 177 R CB -0.618 29.702 30.300 0.033 0.000 0.854 177 R HN 0.348 nan 8.270 nan 0.000 0.436 181 A N 0.662 123.546 122.820 0.108 0.000 1.902 181 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 181 A C 2.399 180.037 177.584 0.089 0.000 1.181 181 A CA 2.631 54.720 52.037 0.087 0.000 0.623 181 A CB -1.060 18.001 19.000 0.102 0.000 0.818 181 A HN 1.675 nan 8.150 nan 0.000 0.443 182 A N -1.037 121.881 122.820 0.164 0.000 1.883 182 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 182 A C 1.930 179.663 177.584 0.249 0.000 1.186 182 A CA 1.695 53.840 52.037 0.180 0.000 0.624 182 A CB -0.764 18.383 19.000 0.244 0.000 0.822 182 A HN 0.440 nan 8.150 nan 0.000 0.444 183 F N 0.152 120.148 119.950 0.077 0.000 2.171 183 F HA -0.053 4.473 4.527 -0.000 0.000 0.300 183 F C 2.798 178.623 175.800 0.040 0.000 1.090 183 F CA 0.430 58.485 58.000 0.092 0.000 1.293 183 F CB -0.893 38.241 39.000 0.224 0.000 1.013 183 F HN 0.266 nan 8.300 nan 0.000 0.486 184 A N 0.018 122.959 122.820 0.201 0.000 1.940 184 A HA -0.157 4.162 4.320 -0.000 0.000 0.219 184 A C 2.223 179.803 177.584 -0.005 0.000 1.176 184 A CA 1.420 53.501 52.037 0.073 0.000 0.631 184 A CB -1.129 17.891 19.000 0.032 0.000 0.814 184 A HN 0.395 nan 8.150 nan 0.000 0.446 185 L N -1.842 119.349 121.223 -0.054 0.000 2.465 185 L HA 0.091 4.431 4.340 -0.000 0.000 0.224 185 L C 1.801 178.623 176.870 -0.081 0.000 1.145 185 L CA 0.759 55.524 54.840 -0.126 0.000 0.834 185 L CB -0.136 41.795 42.059 -0.213 0.000 0.944 185 L HN 0.635 nan 8.230 nan 0.000 0.451 186 G N -1.250 107.515 108.800 -0.059 0.000 2.260 186 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.179 186 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.179 186 G C 0.331 175.145 174.900 -0.142 0.000 1.002 186 G CA -0.207 44.845 45.100 -0.080 0.000 0.677 186 G HN 0.397 nan 8.290 nan 0.000 0.486 187 A N 0.118 122.836 122.820 -0.169 0.000 2.366 187 A HA 0.719 5.039 4.320 -0.000 0.000 0.249 187 A C 0.746 177.935 177.584 -0.657 0.000 1.084 187 A CA 0.907 52.784 52.037 -0.266 0.000 0.794 187 A CB 0.377 19.295 19.000 -0.137 0.000 1.034 187 A HN 0.373 nan 8.150 nan 0.000 0.491 188 E N -0.725 119.100 120.200 -0.625 0.000 2.676 188 E HA 0.456 4.806 4.350 -0.000 0.000 0.222 188 E C -0.246 176.046 176.600 -0.512 0.000 0.968 188 E CA 0.496 56.409 56.400 -0.812 0.000 1.090 188 E CB 0.916 30.401 29.700 -0.358 0.000 1.066 188 E HN 0.838 nan 8.360 nan 0.000 0.496 189 A N 0.459 123.117 122.820 -0.270 0.000 2.586 189 A HA 0.607 4.927 4.320 -0.000 0.000 0.291 189 A C -1.290 176.393 177.584 0.164 0.000 1.062 189 A CA -0.742 51.357 52.037 0.105 0.000 0.666 189 A CB 1.055 20.089 19.000 0.057 0.000 1.281 189 A HN 0.123 nan 8.150 nan 0.000 0.421 190 V N -1.502 118.531 119.914 0.197 0.000 2.960 190 V HA 0.906 5.026 4.120 -0.000 0.000 0.315 190 V C -0.425 175.736 176.094 0.110 0.000 1.087 190 V CA -0.470 61.916 62.300 0.145 0.000 0.982 190 V CB 1.417 33.324 31.823 0.141 0.000 1.039 190 V HN 1.314 nan 8.190 nan 0.000 0.437 194 T N 1.655 116.248 114.554 0.066 0.000 2.665 194 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 194 T C 2.248 176.968 174.700 0.033 0.000 1.035 194 T CA 1.983 64.128 62.100 0.075 0.000 1.151 194 T CB -0.187 68.727 68.868 0.076 0.000 0.862 194 T HN 0.271 nan 8.240 nan 0.000 0.438 195 R N 0.684 121.147 120.500 -0.063 0.000 2.103 195 R HA -0.050 4.290 4.340 -0.000 0.000 0.242 195 R C 1.839 178.090 176.300 -0.082 0.000 1.142 195 R CA 1.549 57.564 56.100 -0.142 0.000 0.960 195 R CB -0.923 29.182 30.300 -0.324 0.000 0.858 195 R HN 0.391 nan 8.270 nan 0.000 0.439 196 F N -0.905 119.061 119.950 0.026 0.000 2.416 196 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 196 F C 2.145 177.947 175.800 0.003 0.000 1.099 196 F CA 0.360 58.368 58.000 0.015 0.000 1.427 196 F CB -0.447 38.562 39.000 0.014 0.000 1.079 196 F HN -0.163 nan 8.300 nan 0.000 0.536 197 V N -0.167 119.847 119.914 0.166 0.000 2.515 197 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 197 V C 1.968 178.101 176.094 0.065 0.000 1.058 197 V CA 1.423 63.758 62.300 0.057 0.000 1.064 197 V CB -1.264 30.541 31.823 -0.031 0.000 0.675 197 V HN 0.258 nan 8.190 nan 0.000 0.461 198 A N 0.881 123.755 122.820 0.090 0.000 2.916 198 A HA 0.438 4.758 4.320 -0.000 0.000 0.254 198 A C 0.786 178.421 177.584 0.086 0.000 1.544 198 A CA 0.496 52.583 52.037 0.083 0.000 1.224 198 A CB -0.654 18.388 19.000 0.070 0.000 1.012 198 A HN 0.568 nan 8.150 nan 0.000 0.636 199 S N -1.291 114.465 115.700 0.094 0.000 2.634 199 S HA 0.465 4.935 4.470 -0.000 0.000 0.296 199 S C 0.936 175.570 174.600 0.056 0.000 1.104 199 S CA -0.024 58.231 58.200 0.093 0.000 0.920 199 S CB 1.411 64.694 63.200 0.138 0.000 1.111 199 S HN 1.020 nan 8.310 nan 0.000 0.493 200 V N -1.091 118.849 119.914 0.044 0.000 2.809 200 V HA 0.036 4.156 4.120 -0.000 0.000 0.256 200 V C 1.654 177.757 176.094 0.015 0.000 1.080 200 V CA 1.633 63.949 62.300 0.026 0.000 1.102 200 V CB -1.334 30.500 31.823 0.020 0.000 0.705 200 V HN 0.818 nan 8.190 nan 0.000 0.475 201 E N 1.475 121.683 120.200 0.013 0.000 2.230 201 E HA 0.094 4.444 4.350 -0.000 0.000 0.192 201 E C 1.448 178.044 176.600 -0.007 0.000 0.987 201 E CA 0.705 57.102 56.400 -0.005 0.000 0.841 201 E CB -0.182 29.506 29.700 -0.021 0.000 0.783 201 E HN 0.638 nan 8.360 nan 0.000 0.481 202 S N 1.712 117.416 115.700 0.007 0.000 2.544 202 S HA -0.044 4.426 4.470 -0.000 0.000 0.290 202 S C 0.064 174.663 174.600 -0.001 0.000 1.276 202 S CA -0.364 57.837 58.200 0.002 0.000 1.075 202 S CB 0.327 63.535 63.200 0.013 0.000 0.849 202 S HN 0.166 nan 8.310 nan 0.000 0.494 203 D N 3.174 123.571 120.400 -0.004 0.000 2.460 203 D HA 0.139 4.779 4.640 -0.000 0.000 0.229 203 D C 0.846 177.156 176.300 0.017 0.000 1.170 203 D CA -0.402 53.600 54.000 0.004 0.000 0.827 203 D CB -0.535 40.268 40.800 0.005 0.000 0.973 203 D HN 0.373 nan 8.370 nan 0.000 0.496 204 V N -2.261 117.655 119.914 0.003 0.000 3.319 204 V HA 0.148 4.268 4.120 -0.000 0.000 0.303 204 V C 0.862 177.020 176.094 0.106 0.000 1.094 204 V CA -0.785 61.527 62.300 0.020 0.000 1.106 204 V CB 0.666 32.406 31.823 -0.139 0.000 1.099 204 V HN 0.274 nan 8.190 nan 0.000 0.476 205 H N 2.974 122.104 119.070 0.099 0.000 2.897 205 H HA 0.165 4.721 4.556 -0.000 0.000 0.347 205 H C -1.909 173.512 175.328 0.155 0.000 1.068 205 H CA -0.857 55.266 56.048 0.125 0.000 1.426 205 H CB 1.675 31.529 29.762 0.153 0.000 1.410 205 H HN 0.490 nan 8.280 nan 0.000 0.597 206 P HA -0.186 nan 4.420 nan 0.000 0.216 206 P C 1.752 179.197 177.300 0.243 0.000 1.153 206 P CA 0.991 64.123 63.100 0.052 0.000 0.858 206 P CB 0.244 31.887 31.700 -0.095 0.000 0.789 207 V N -1.655 118.553 119.914 0.490 0.000 2.469 207 V HA -0.271 3.848 4.120 -0.000 0.000 0.251 207 V C 2.225 178.462 176.094 0.238 0.000 1.064 207 V CA 1.663 64.144 62.300 0.302 0.000 1.066 207 V CB -1.333 30.625 31.823 0.225 0.000 0.667 207 V HN 0.065 nan 8.190 nan 0.000 0.461 208 Y N 1.123 121.588 120.300 0.276 0.000 2.181 208 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 208 Y C 2.476 178.462 175.900 0.142 0.000 1.146 208 Y CA 1.631 59.890 58.100 0.266 0.000 1.164 208 Y CB -0.216 38.448 38.460 0.340 0.000 0.982 208 Y HN 0.212 nan 8.280 nan 0.000 0.515 209 K N -0.207 120.405 120.400 0.353 0.000 2.057 209 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 209 K C 2.113 178.795 176.600 0.137 0.000 1.050 209 K CA 1.602 58.013 56.287 0.207 0.000 0.935 209 K CB -0.244 32.336 32.500 0.133 0.000 0.715 209 K HN 0.382 nan 8.250 nan 0.000 0.439 210 E N 1.235 121.502 120.200 0.111 0.000 2.085 210 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 210 E C 1.756 178.368 176.600 0.020 0.000 0.994 210 E CA 1.227 57.660 56.400 0.054 0.000 0.801 210 E CB 0.263 29.987 29.700 0.040 0.000 0.743 210 E HN 0.027 nan 8.360 nan 0.000 0.453 211 K N 0.444 120.839 120.400 -0.009 0.000 2.057 211 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 211 K C 2.211 178.800 176.600 -0.019 0.000 1.050 211 K CA 0.905 57.144 56.287 -0.081 0.000 0.935 211 K CB -0.370 31.974 32.500 -0.260 0.000 0.715 211 K HN 0.324 nan 8.250 nan 0.000 0.439 212 I N 0.642 121.249 120.570 0.061 0.000 2.163 212 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 212 I C 2.303 178.449 176.117 0.049 0.000 1.085 212 I CA 1.029 62.380 61.300 0.085 0.000 1.347 212 I CB -0.378 37.712 38.000 0.149 0.000 1.044 212 I HN -0.150 nan 8.210 nan 0.000 0.408 213 V N 0.893 120.836 119.914 0.048 0.000 2.287 213 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 213 V C 2.251 178.354 176.094 0.015 0.000 1.053 213 V CA 1.942 64.261 62.300 0.031 0.000 1.027 213 V CB -0.640 31.203 31.823 0.032 0.000 0.646 213 V HN 0.403 nan 8.190 nan 0.000 0.447 214 K N 0.182 120.585 120.400 0.005 0.000 2.432 214 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 214 K C 0.881 177.473 176.600 -0.012 0.000 1.038 214 K CA 0.457 56.740 56.287 -0.007 0.000 0.986 214 K CB -0.067 32.423 32.500 -0.017 0.000 0.782 214 K HN 0.472 nan 8.250 nan 0.000 0.485 215 A N 1.998 124.812 122.820 -0.011 0.000 2.440 215 A HA 0.181 4.501 4.320 -0.000 0.000 0.251 215 A C 0.496 178.078 177.584 -0.002 0.000 1.089 215 A CA -0.330 51.700 52.037 -0.012 0.000 0.779 215 A CB 0.298 19.293 19.000 -0.008 0.000 1.022 215 A HN 0.265 nan 8.150 nan 0.000 0.492 216 S N 1.952 117.649 115.700 -0.005 0.000 2.681 216 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 216 S C 1.243 175.845 174.600 0.004 0.000 1.209 216 S CA -0.030 58.170 58.200 -0.000 0.000 0.988 216 S CB 0.412 63.610 63.200 -0.003 0.000 1.006 216 S HN 1.141 nan 8.310 nan 0.000 0.558 217 I N -2.204 118.369 120.570 0.005 0.000 2.700 217 I HA -0.017 4.153 4.170 -0.000 0.000 0.261 217 I C 1.843 177.964 176.117 0.007 0.000 1.219 217 I CA 1.042 62.347 61.300 0.009 0.000 1.463 217 I CB -0.416 37.588 38.000 0.008 0.000 1.092 217 I HN 0.519 nan 8.210 nan 0.000 0.452 218 R N 0.813 121.315 120.500 0.002 0.000 2.393 218 R HA 0.101 4.441 4.340 -0.000 0.000 0.244 218 R C -0.035 176.264 176.300 -0.001 0.000 0.920 218 R CA -0.042 56.059 56.100 0.001 0.000 1.076 218 R CB 0.100 30.399 30.300 -0.002 0.000 1.119 218 R HN 0.325 nan 8.270 nan 0.000 0.524 219 D N 1.331 121.730 120.400 -0.002 0.000 2.538 219 D HA 0.007 4.646 4.640 -0.000 0.000 0.234 219 D C 0.209 176.506 176.300 -0.004 0.000 1.191 219 D CA 0.471 54.466 54.000 -0.008 0.000 0.828 219 D CB 0.566 41.356 40.800 -0.018 0.000 0.981 219 D HN 0.171 nan 8.370 nan 0.000 0.490 220 T N -2.491 112.066 114.554 0.006 0.000 2.924 220 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 220 T C -0.096 174.610 174.700 0.011 0.000 1.045 220 T CA -0.850 61.258 62.100 0.013 0.000 1.015 220 T CB 2.309 71.192 68.868 0.025 0.000 1.103 220 T HN -0.101 nan 8.240 nan 0.000 0.496 221 V N -1.351 118.570 119.914 0.011 0.000 3.114 221 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 221 V C -1.026 175.070 176.094 0.004 0.000 1.168 221 V CA -1.141 61.163 62.300 0.007 0.000 1.015 221 V CB 1.673 33.497 31.823 0.001 0.000 1.050 221 V HN 0.877 nan 8.190 nan 0.000 0.433 222 V N 2.545 122.460 119.914 0.002 0.000 2.350 222 V HA 0.651 4.771 4.120 -0.000 0.000 0.276 222 V C 0.616 176.692 176.094 -0.030 0.000 1.028 222 V CA 0.434 62.729 62.300 -0.008 0.000 0.860 222 V CB 1.212 33.037 31.823 0.004 0.000 0.990 222 V HN 1.235 nan 8.190 nan 0.000 0.453 223 T N 0.790 115.309 114.554 -0.058 0.000 2.925 223 T HA 0.675 5.024 4.350 -0.000 0.000 0.285 223 T C 0.916 175.528 174.700 -0.147 0.000 1.021 223 T CA 0.115 62.154 62.100 -0.101 0.000 1.042 223 T CB 1.681 70.482 68.868 -0.112 0.000 1.037 223 T HN 1.659 nan 8.240 nan 0.000 0.481 224 G N 0.355 109.024 108.800 -0.219 0.000 2.143 224 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.249 224 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.249 224 G C 1.074 175.797 174.900 -0.295 0.000 0.981 224 G CA 0.376 45.260 45.100 -0.359 0.000 0.665 224 G HN 1.430 nan 8.290 nan 0.000 0.528 225 A N 0.302 123.011 122.820 -0.185 0.000 1.865 225 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 225 A C 2.254 179.754 177.584 -0.141 0.000 1.191 225 A CA 2.154 54.122 52.037 -0.116 0.000 0.623 225 A CB -0.357 18.609 19.000 -0.057 0.000 0.826 225 A HN 0.414 nan 8.150 nan 0.000 0.444 226 K N -0.315 119.949 120.400 -0.227 0.000 2.362 226 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 226 K C 1.258 177.752 176.600 -0.176 0.000 1.046 226 K CA 0.654 56.802 56.287 -0.232 0.000 0.952 226 K CB -0.231 32.001 32.500 -0.447 0.000 0.753 226 K HN 0.559 nan 8.250 nan 0.000 0.466 227 L N -0.322 120.779 121.223 -0.203 0.000 2.592 227 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 227 L C 1.183 178.047 176.870 -0.010 0.000 1.127 227 L CA 0.269 55.032 54.840 -0.129 0.000 0.884 227 L CB -0.171 41.753 42.059 -0.225 0.000 1.065 227 L HN 0.282 nan 8.230 nan 0.000 0.457 228 G N 1.240 110.019 108.800 -0.035 0.000 2.179 228 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 228 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 228 G C 0.250 175.228 174.900 0.129 0.000 0.977 228 G CA 0.618 45.748 45.100 0.050 0.000 0.641 228 G HN 0.794 nan 8.290 nan 0.000 0.533 229 H N -1.482 117.618 119.070 0.050 0.000 2.429 229 H HA 0.601 5.157 4.556 -0.000 0.000 0.231 229 H C -2.705 172.742 175.328 0.197 0.000 1.416 229 H CA -1.793 54.330 56.048 0.125 0.000 1.443 229 H CB 0.941 30.770 29.762 0.111 0.000 1.591 229 H HN 0.222 nan 8.280 nan 0.000 0.507 230 P HA 0.255 nan 4.420 nan 0.000 0.268 230 P C -0.380 176.967 177.300 0.078 0.000 1.204 230 P CA 0.104 63.221 63.100 0.027 0.000 0.768 230 P CB 1.312 33.030 31.700 0.030 0.000 0.842 231 A N 3.433 126.235 122.820 -0.029 0.000 2.422 231 A HA 0.553 4.873 4.320 -0.000 0.000 0.302 231 A C -0.427 177.124 177.584 -0.054 0.000 1.041 231 A CA -0.927 51.040 52.037 -0.115 0.000 0.708 231 A CB 1.438 20.267 19.000 -0.286 0.000 1.257 231 A HN 0.533 nan 8.150 nan 0.000 0.414 232 R N 1.587 122.072 120.500 -0.024 0.000 2.221 232 R HA 0.573 4.913 4.340 -0.000 0.000 0.327 232 R C -0.519 175.796 176.300 0.025 0.000 1.033 232 R CA -0.160 55.946 56.100 0.010 0.000 0.887 232 R CB 0.602 30.921 30.300 0.032 0.000 1.057 232 R HN 0.903 nan 8.270 nan 0.000 0.455 233 V N 2.144 122.076 119.914 0.030 0.000 3.126 233 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 233 V C -0.553 175.575 176.094 0.058 0.000 1.138 233 V CA -1.417 60.920 62.300 0.061 0.000 1.034 233 V CB 1.522 33.385 31.823 0.067 0.000 1.075 233 V HN 0.677 nan 8.190 nan 0.000 0.442 234 L N 2.005 123.273 121.223 0.075 0.000 2.490 234 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 234 L C 0.870 177.747 176.870 0.011 0.000 1.201 234 L CA 0.350 55.198 54.840 0.012 0.000 0.869 234 L CB 0.263 42.272 42.059 -0.082 0.000 1.123 234 L HN 0.923 nan 8.230 nan 0.000 0.484 235 R N 3.442 123.935 120.500 -0.011 0.000 2.609 235 R HA 0.180 4.519 4.340 -0.000 0.000 0.271 235 R C -0.554 175.738 176.300 -0.014 0.000 1.403 235 R CA 0.295 56.391 56.100 -0.007 0.000 1.138 235 R CB -0.461 29.833 30.300 -0.010 0.000 1.142 235 R HN 0.873 nan 8.270 nan 0.000 0.559 236 T N 0.561 115.124 114.554 0.014 0.000 2.952 236 T HA 0.396 4.746 4.350 -0.000 0.000 0.286 236 T C -1.875 172.857 174.700 0.053 0.000 1.024 236 T CA -2.180 59.937 62.100 0.028 0.000 1.029 236 T CB 1.864 70.776 68.868 0.074 0.000 1.094 236 T HN 0.157 nan 8.240 nan 0.000 0.515 237 P HA -0.038 nan 4.420 nan 0.000 0.217 237 P C 1.089 178.457 177.300 0.113 0.000 1.148 237 P CA 0.594 63.734 63.100 0.067 0.000 0.828 237 P CB -0.109 31.627 31.700 0.061 0.000 0.783 238 F N 0.852 120.809 119.950 0.012 0.000 2.146 238 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 238 F C 2.163 177.977 175.800 0.024 0.000 1.096 238 F CA 1.310 59.323 58.000 0.021 0.000 1.275 238 F CB -0.977 38.043 39.000 0.033 0.000 1.008 238 F HN -0.132 nan 8.300 nan 0.000 0.480 239 A N 0.757 123.520 122.820 -0.095 0.000 1.908 239 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 239 A C 2.371 179.855 177.584 -0.166 0.000 1.181 239 A CA 1.816 53.743 52.037 -0.183 0.000 0.627 239 A CB -0.750 18.234 19.000 -0.026 0.000 0.818 239 A HN 0.463 nan 8.150 nan 0.000 0.445 240 R N -0.660 119.791 120.500 -0.081 0.000 2.096 240 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 240 R C 2.463 178.725 176.300 -0.062 0.000 1.127 240 R CA 1.525 57.596 56.100 -0.048 0.000 0.968 240 R CB -0.236 30.055 30.300 -0.014 0.000 0.861 240 R HN 0.398 nan 8.270 nan 0.000 0.440 241 K N 0.674 121.019 120.400 -0.091 0.000 2.026 241 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 241 K C 2.062 178.578 176.600 -0.138 0.000 1.048 241 K CA 1.213 57.452 56.287 -0.080 0.000 0.929 241 K CB -0.525 31.956 32.500 -0.033 0.000 0.713 241 K HN 0.246 nan 8.250 nan 0.000 0.439 242 I N 1.014 121.403 120.570 -0.301 0.000 2.163 242 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 242 I C 2.913 178.940 176.117 -0.150 0.000 1.085 242 I CA 1.659 62.790 61.300 -0.283 0.000 1.347 242 I CB -0.361 37.380 38.000 -0.431 0.000 1.044 242 I HN 0.411 nan 8.210 nan 0.000 0.408 243 Q N 0.490 120.230 119.800 -0.101 0.000 2.030 243 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 243 Q C 0.863 176.953 176.000 0.149 0.000 0.986 243 Q CA 1.230 57.038 55.803 0.009 0.000 0.843 243 Q CB -0.142 28.626 28.738 0.050 0.000 0.904 243 Q HN 0.559 nan 8.270 nan 0.000 0.420 247 F N 1.845 121.780 119.950 -0.026 0.000 2.419 247 F HA 0.278 4.805 4.527 -0.000 0.000 0.283 247 F C 3.028 178.821 175.800 -0.012 0.000 1.044 247 F CA 1.143 59.132 58.000 -0.018 0.000 1.376 247 F CB -0.255 38.734 39.000 -0.019 0.000 1.131 247 F HN 0.175 nan 8.300 nan 0.000 0.585 248 E N 0.095 120.409 120.200 0.189 0.000 2.150 248 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 248 E C 0.521 177.155 176.600 0.056 0.000 0.985 248 E CA 1.492 57.953 56.400 0.100 0.000 0.814 248 E CB -0.373 29.374 29.700 0.078 0.000 0.752 248 E HN 0.245 nan 8.360 nan 0.000 0.466 249 N N -0.361 118.359 118.700 0.035 0.000 2.946 249 N HA 0.208 4.948 4.740 -0.000 0.000 0.213 249 N C -3.180 172.326 175.510 -0.006 0.000 1.440 249 N CA -1.567 51.492 53.050 0.015 0.000 0.745 249 N CB 1.200 39.698 38.487 0.020 0.000 1.471 249 N HN -0.064 nan 8.380 nan 0.000 0.569 253 A N 0.841 123.662 122.820 0.002 0.000 1.898 253 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 253 A C 1.839 179.435 177.584 0.018 0.000 1.181 253 A CA 1.937 53.964 52.037 -0.016 0.000 0.620 253 A CB -0.579 18.380 19.000 -0.067 0.000 0.819 253 A HN 0.409 nan 8.150 nan 0.000 0.442 254 E N 0.527 120.747 120.200 0.034 0.000 2.118 254 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 254 E C 1.146 177.794 176.600 0.080 0.000 0.992 254 E CA 1.123 57.571 56.400 0.079 0.000 0.804 254 E CB -0.186 29.559 29.700 0.075 0.000 0.741 254 E HN 0.632 nan 8.360 nan 0.000 0.458 258 V N 2.070 122.051 119.914 0.112 0.000 2.493 258 V HA 0.319 4.439 4.120 -0.000 0.000 0.292 258 V C 1.542 177.671 176.094 0.059 0.000 1.016 258 V CA 1.547 63.898 62.300 0.084 0.000 1.097 258 V CB 0.293 32.156 31.823 0.067 0.000 0.947 258 V HN 0.612 nan 8.190 nan 0.000 0.479 259 G N 4.280 113.114 108.800 0.056 0.000 2.184 259 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.264 259 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.264 259 G C 1.120 175.976 174.900 -0.074 0.000 0.975 259 G CA 0.980 46.078 45.100 -0.002 0.000 0.642 259 G HN 1.129 nan 8.290 nan 0.000 0.536 260 S N -0.757 114.930 115.700 -0.022 0.000 2.414 260 S HA 0.172 4.642 4.470 -0.000 0.000 0.227 260 S C 2.205 176.721 174.600 -0.140 0.000 1.022 260 S CA 1.498 59.662 58.200 -0.060 0.000 0.958 260 S CB -0.059 63.201 63.200 0.101 0.000 0.797 260 S HN 0.878 nan 8.310 nan 0.000 0.493 261 L N 1.997 123.173 121.223 -0.078 0.000 2.093 261 L HA 0.187 4.527 4.340 -0.000 0.000 0.208 261 L C 2.698 179.362 176.870 -0.343 0.000 1.085 261 L CA 1.635 56.418 54.840 -0.094 0.000 0.755 261 L CB -0.857 41.284 42.059 0.137 0.000 0.904 261 L HN 0.307 nan 8.230 nan 0.000 0.435 262 R N -0.836 119.310 120.500 -0.591 0.000 2.090 262 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 262 R C 2.392 178.334 176.300 -0.596 0.000 1.110 262 R CA 1.018 56.492 56.100 -1.044 0.000 0.973 262 R CB -0.085 29.469 30.300 -1.243 0.000 0.869 262 R HN 0.324 nan 8.270 nan 0.000 0.440 263 R N -0.262 119.985 120.500 -0.422 0.000 2.152 263 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 263 R C 2.139 178.209 176.300 -0.383 0.000 1.117 263 R CA 1.235 57.132 56.100 -0.339 0.000 0.981 263 R CB -0.119 30.012 30.300 -0.281 0.000 0.870 263 R HN 0.227 nan 8.270 nan 0.000 0.451 264 A N 0.332 122.836 122.820 -0.527 0.000 1.843 264 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 264 A C 2.275 179.672 177.584 -0.312 0.000 1.202 264 A CA 1.013 52.520 52.037 -0.883 0.000 0.607 264 A CB -0.500 17.563 19.000 -1.561 0.000 0.847 264 A HN 0.084 nan 8.150 nan 0.000 0.445 265 V N -0.382 119.453 119.914 -0.132 0.000 2.307 265 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 265 V C 2.479 178.601 176.094 0.046 0.000 1.045 265 V CA 2.070 64.417 62.300 0.078 0.000 1.024 265 V CB -0.610 31.237 31.823 0.041 0.000 0.651 265 V HN 0.343 nan 8.190 nan 0.000 0.449 266 V N -0.440 119.410 119.914 -0.105 0.000 2.599 266 V HA -0.006 4.114 4.120 -0.000 0.000 0.245 266 V C 2.027 178.131 176.094 0.017 0.000 1.046 266 V CA 1.310 63.581 62.300 -0.049 0.000 1.065 266 V CB -0.318 31.400 31.823 -0.175 0.000 0.703 266 V HN 0.580 nan 8.190 nan 0.000 0.464 267 E N -0.038 120.095 120.200 -0.111 0.000 2.489 267 E HA 0.215 4.565 4.350 -0.000 0.000 0.204 267 E C 1.577 177.900 176.600 -0.462 0.000 1.006 267 E CA 0.664 56.977 56.400 -0.145 0.000 0.936 267 E CB 0.724 30.333 29.700 -0.151 0.000 1.002 267 E HN 0.556 nan 8.360 nan 0.000 0.488 268 G N 3.193 111.666 108.800 -0.544 0.000 2.283 268 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 268 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 268 G C -0.156 174.637 174.900 -0.178 0.000 1.029 268 G CA 0.612 45.357 45.100 -0.591 0.000 0.840 268 G HN 0.229 nan 8.290 nan 0.000 0.505 269 D N 0.041 120.366 120.400 -0.125 0.000 2.359 269 D HA 0.282 4.922 4.640 -0.000 0.000 0.250 269 D C 1.770 178.121 176.300 0.086 0.000 1.264 269 D CA -0.351 53.602 54.000 -0.078 0.000 0.911 269 D CB 0.173 40.870 40.800 -0.172 0.000 1.056 269 D HN 0.260 nan 8.370 nan 0.000 0.499 270 L N 2.801 124.080 121.223 0.092 0.000 2.313 270 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 270 L C 1.947 178.835 176.870 0.031 0.000 1.119 270 L CA 0.641 55.544 54.840 0.105 0.000 0.809 270 L CB 0.078 42.101 42.059 -0.060 0.000 0.933 270 L HN 0.379 nan 8.230 nan 0.000 0.449 271 E N 0.016 120.173 120.200 -0.071 0.000 2.442 271 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 271 E C 1.186 177.520 176.600 -0.444 0.000 1.030 271 E CA 0.396 56.718 56.400 -0.130 0.000 0.869 271 E CB 0.373 30.019 29.700 -0.089 0.000 0.857 271 E HN 0.473 nan 8.360 nan 0.000 0.505 272 R N -0.048 120.099 120.500 -0.589 0.000 2.539 272 R HA 0.176 4.516 4.340 -0.000 0.000 0.342 272 R C 0.488 176.258 176.300 -0.883 0.000 0.941 272 R CA -0.094 55.368 56.100 -1.062 0.000 1.146 272 R CB 1.558 31.538 30.300 -0.534 0.000 1.541 272 R HN -0.078 nan 8.270 nan 0.000 0.525 273 G N 0.075 108.611 108.800 -0.440 0.000 2.434 273 G HA2 0.400 4.360 3.960 -0.000 0.000 0.330 273 G HA3 0.400 4.360 3.960 -0.000 0.000 0.330 273 G C -0.628 174.255 174.900 -0.029 0.000 1.155 273 G CA -0.276 44.646 45.100 -0.296 0.000 0.917 273 G HN -0.042 nan 8.290 nan 0.000 0.493 274 S N 0.368 115.997 115.700 -0.118 0.000 2.461 274 S HA 0.522 4.992 4.470 -0.000 0.000 0.322 274 S C -0.707 173.786 174.600 -0.178 0.000 1.063 274 S CA -0.374 57.838 58.200 0.020 0.000 1.120 274 S CB 0.238 63.478 63.200 0.067 0.000 0.968 274 S HN 0.353 nan 8.310 nan 0.000 0.467 278 G N 1.772 110.633 108.800 0.101 0.000 2.599 278 G HA2 0.401 4.361 3.960 -0.000 0.000 0.264 278 G HA3 0.401 4.361 3.960 -0.000 0.000 0.264 278 G C 0.476 175.411 174.900 0.059 0.000 1.200 278 G CA -0.205 44.939 45.100 0.073 0.000 0.896 278 G HN 0.785 nan 8.290 nan 0.000 0.536 279 Q N -0.345 119.484 119.800 0.048 0.000 2.291 279 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 279 Q C 2.754 178.775 176.000 0.035 0.000 0.976 279 Q CA 1.336 57.162 55.803 0.037 0.000 0.875 279 Q CB -0.085 28.673 28.738 0.034 0.000 0.927 279 Q HN 0.690 nan 8.270 nan 0.000 0.450 280 S N 0.420 116.142 115.700 0.037 0.000 2.465 280 S HA -0.159 4.311 4.470 -0.000 0.000 0.241 280 S C 2.055 176.672 174.600 0.028 0.000 1.000 280 S CA 0.765 58.982 58.200 0.028 0.000 0.964 280 S CB -0.282 62.931 63.200 0.021 0.000 0.763 280 S HN 0.409 nan 8.310 nan 0.000 0.512 281 A N 2.029 124.872 122.820 0.039 0.000 1.958 281 A HA 0.043 4.363 4.320 -0.000 0.000 0.221 281 A C 2.334 179.934 177.584 0.026 0.000 1.178 281 A CA 1.684 53.746 52.037 0.041 0.000 0.642 281 A CB -1.691 17.339 19.000 0.049 0.000 0.816 281 A HN 0.704 nan 8.150 nan 0.000 0.453 282 G N -1.201 107.612 108.800 0.021 0.000 2.679 282 G HA2 0.158 4.118 3.960 -0.000 0.000 0.212 282 G HA3 0.158 4.118 3.960 -0.000 0.000 0.212 282 G C 1.145 176.052 174.900 0.012 0.000 1.137 282 G CA 0.634 45.742 45.100 0.014 0.000 0.787 282 G HN 0.461 nan 8.290 nan 0.000 0.534 283 L N 0.123 121.355 121.223 0.013 0.000 2.640 283 L HA 0.448 4.788 4.340 -0.000 0.000 0.230 283 L C 0.073 176.947 176.870 0.006 0.000 1.123 283 L CA -0.052 54.794 54.840 0.010 0.000 0.900 283 L CB 0.359 42.425 42.059 0.011 0.000 1.146 283 L HN 0.060 nan 8.230 nan 0.000 0.484 284 I N -0.070 120.506 120.570 0.010 0.000 2.362 284 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 284 I C -0.144 175.983 176.117 0.015 0.000 0.994 284 I CA -0.116 61.191 61.300 0.011 0.000 1.158 284 I CB 1.704 39.714 38.000 0.017 0.000 1.315 284 I HN -0.039 nan 8.210 nan 0.000 0.451 285 D N 4.360 124.768 120.400 0.013 0.000 2.500 285 D HA 0.086 4.725 4.640 -0.000 0.000 0.217 285 D C 0.229 176.539 176.300 0.016 0.000 1.159 285 D CA 0.380 54.388 54.000 0.013 0.000 0.828 285 D CB 0.873 41.679 40.800 0.009 0.000 1.039 285 D HN 0.623 nan 8.370 nan 0.000 0.512 286 E N 0.149 120.360 120.200 0.019 0.000 2.454 286 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 286 E C -1.187 175.430 176.600 0.028 0.000 1.029 286 E CA -0.720 55.693 56.400 0.022 0.000 0.831 286 E CB 1.290 31.001 29.700 0.017 0.000 1.405 286 E HN -0.135 nan 8.360 nan 0.000 0.463 287 I N 0.976 121.565 120.570 0.031 0.000 2.362 287 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 287 I C -0.058 176.080 176.117 0.035 0.000 0.994 287 I CA -0.684 60.639 61.300 0.039 0.000 1.158 287 I CB 1.371 39.396 38.000 0.041 0.000 1.315 287 I HN 0.275 nan 8.210 nan 0.000 0.451 288 K N 6.178 126.604 120.400 0.042 0.000 2.400 288 K HA 0.611 4.931 4.320 -0.000 0.000 0.246 288 K C -2.773 173.859 176.600 0.052 0.000 0.995 288 K CA -1.974 54.337 56.287 0.040 0.000 0.840 288 K CB 1.546 34.068 32.500 0.037 0.000 1.293 288 K HN 0.159 nan 8.250 nan 0.000 0.445 289 P HA 0.007 nan 4.420 nan 0.000 0.271 289 P C 0.859 178.201 177.300 0.070 0.000 1.218 289 P CA -0.315 62.812 63.100 0.045 0.000 0.780 289 P CB 0.638 32.355 31.700 0.028 0.000 0.901 290 V N 3.088 123.048 119.914 0.076 0.000 2.317 290 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 290 V C 2.384 178.537 176.094 0.099 0.000 1.065 290 V CA 1.999 64.367 62.300 0.113 0.000 1.049 290 V CB -0.872 30.938 31.823 -0.022 0.000 0.651 290 V HN 0.711 nan 8.190 nan 0.000 0.450 291 K N -0.968 119.460 120.400 0.047 0.000 2.103 291 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 291 K C 2.294 178.914 176.600 0.032 0.000 1.048 291 K CA 1.484 57.793 56.287 0.037 0.000 0.930 291 K CB -0.072 32.443 32.500 0.025 0.000 0.716 291 K HN 0.384 nan 8.250 nan 0.000 0.444 292 Q N 0.527 120.349 119.800 0.037 0.000 2.123 292 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 292 Q C 2.139 178.155 176.000 0.027 0.000 0.966 292 Q CA 1.019 56.837 55.803 0.025 0.000 0.845 292 Q CB -0.105 28.648 28.738 0.025 0.000 0.907 292 Q HN 0.419 nan 8.270 nan 0.000 0.439 293 I N 0.394 121.000 120.570 0.059 0.000 2.163 293 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 293 I C 2.224 178.357 176.117 0.026 0.000 1.085 293 I CA 1.159 62.490 61.300 0.053 0.000 1.347 293 I CB -0.317 37.753 38.000 0.116 0.000 1.044 293 I HN 0.146 nan 8.210 nan 0.000 0.408 294 I N 0.428 121.029 120.570 0.051 0.000 2.202 294 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 294 I C 2.478 178.523 176.117 -0.121 0.000 1.091 294 I CA 1.480 62.759 61.300 -0.035 0.000 1.368 294 I CB -0.428 37.543 38.000 -0.049 0.000 1.058 294 I HN 0.238 nan 8.210 nan 0.000 0.410 295 E N 0.796 120.942 120.200 -0.091 0.000 2.085 295 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 295 E C 1.744 178.314 176.600 -0.050 0.000 0.994 295 E CA 1.505 57.856 56.400 -0.081 0.000 0.801 295 E CB -0.116 29.562 29.700 -0.037 0.000 0.743 295 E HN 0.457 nan 8.360 nan 0.000 0.453 296 D N 0.584 120.967 120.400 -0.029 0.000 2.117 296 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 296 D C 1.989 178.278 176.300 -0.018 0.000 0.987 296 D CA 0.853 54.843 54.000 -0.016 0.000 0.829 296 D CB -0.209 40.585 40.800 -0.009 0.000 0.961 296 D HN 0.180 nan 8.370 nan 0.000 0.460 297 I N 0.562 121.111 120.570 -0.035 0.000 2.179 297 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 297 I C 2.399 178.502 176.117 -0.022 0.000 1.088 297 I CA 0.758 62.037 61.300 -0.034 0.000 1.357 297 I CB -0.137 37.825 38.000 -0.064 0.000 1.051 297 I HN -0.020 nan 8.210 nan 0.000 0.409 298 L N 0.388 121.570 121.223 -0.069 0.000 2.083 298 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 298 L C 2.595 179.491 176.870 0.044 0.000 1.083 298 L CA 1.359 56.166 54.840 -0.055 0.000 0.752 298 L CB -0.635 41.353 42.059 -0.119 0.000 0.899 298 L HN 0.258 nan 8.230 nan 0.000 0.433 299 K N 0.638 121.051 120.400 0.020 0.000 2.025 299 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 299 K C 2.075 178.702 176.600 0.044 0.000 1.049 299 K CA 1.620 57.926 56.287 0.032 0.000 0.933 299 K CB 0.026 32.532 32.500 0.011 0.000 0.714 299 K HN 0.223 nan 8.250 nan 0.000 0.438 300 E N -0.441 119.784 120.200 0.041 0.000 2.150 300 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 300 E C 1.781 178.409 176.600 0.047 0.000 0.985 300 E CA 0.736 57.155 56.400 0.032 0.000 0.814 300 E CB -0.138 29.576 29.700 0.023 0.000 0.752 300 E HN 0.357 nan 8.360 nan 0.000 0.466 301 F N 1.825 121.727 119.950 -0.079 0.000 2.075 301 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 301 F C 2.268 178.020 175.800 -0.081 0.000 1.113 301 F CA 1.973 59.907 58.000 -0.110 0.000 1.218 301 F CB -0.174 38.720 39.000 -0.177 0.000 0.984 301 F HN -0.154 nan 8.300 nan 0.000 0.472 302 K N 0.368 120.835 120.400 0.112 0.000 2.044 302 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 302 K C 2.002 178.551 176.600 -0.085 0.000 1.049 302 K CA 2.189 58.479 56.287 0.006 0.000 0.927 302 K CB -0.319 32.228 32.500 0.078 0.000 0.713 302 K HN 0.451 nan 8.250 nan 0.000 0.443 303 E N -0.489 119.680 120.200 -0.052 0.000 2.077 303 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 303 E C 1.974 178.521 176.600 -0.089 0.000 0.989 303 E CA 1.782 58.149 56.400 -0.056 0.000 0.800 303 E CB -0.072 29.610 29.700 -0.030 0.000 0.746 303 E HN 0.403 nan 8.360 nan 0.000 0.452 304 T N 0.966 115.446 114.554 -0.123 0.000 2.708 304 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 304 T C 2.165 176.763 174.700 -0.170 0.000 1.037 304 T CA 1.099 63.120 62.100 -0.131 0.000 1.146 304 T CB -0.280 68.504 68.868 -0.140 0.000 0.865 304 T HN -0.025 nan 8.240 nan 0.000 0.435 305 V N 1.553 121.288 119.914 -0.297 0.000 2.343 305 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 305 V C 2.523 178.539 176.094 -0.130 0.000 1.051 305 V CA 1.689 63.834 62.300 -0.259 0.000 1.036 305 V CB -0.637 30.958 31.823 -0.379 0.000 0.654 305 V HN 0.535 nan 8.190 nan 0.000 0.451 306 E N 0.496 120.628 120.200 -0.113 0.000 2.051 306 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 306 E C 2.294 178.851 176.600 -0.071 0.000 0.991 306 E CA 1.586 57.942 56.400 -0.073 0.000 0.799 306 E CB -0.166 29.499 29.700 -0.059 0.000 0.748 306 E HN 0.727 nan 8.360 nan 0.000 0.449 307 K N 0.800 121.156 120.400 -0.073 0.000 2.148 307 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 307 K C 2.142 178.697 176.600 -0.074 0.000 1.050 307 K CA 0.934 57.168 56.287 -0.089 0.000 0.942 307 K CB -0.281 32.172 32.500 -0.079 0.000 0.724 307 K HN 0.117 nan 8.250 nan 0.000 0.446 308 L N 1.222 122.451 121.223 0.010 0.000 2.079 308 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 308 L C 2.757 179.678 176.870 0.085 0.000 1.081 308 L CA 1.308 56.223 54.840 0.126 0.000 0.752 308 L CB -0.416 41.688 42.059 0.075 0.000 0.896 308 L HN 0.224 nan 8.230 nan 0.000 0.433 309 R N -0.163 120.339 120.500 0.004 0.000 2.117 309 R HA -0.164 4.175 4.340 -0.000 0.000 0.243 309 R C 2.341 178.628 176.300 -0.022 0.000 1.143 309 R CA 1.250 57.348 56.100 -0.003 0.000 0.968 309 R CB -0.772 29.514 30.300 -0.022 0.000 0.863 309 R HN 0.471 nan 8.270 nan 0.000 0.444 310 G N -0.004 108.738 108.800 -0.098 0.000 2.475 310 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 310 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 310 G C 0.867 175.662 174.900 -0.175 0.000 1.125 310 G CA 0.830 45.822 45.100 -0.180 0.000 0.755 310 G HN 0.322 nan 8.290 nan 0.000 0.565 311 Y N 0.657 120.951 120.300 -0.010 0.000 2.373 311 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 311 Y C 2.420 178.319 175.900 -0.003 0.000 1.129 311 Y CA 0.512 58.609 58.100 -0.005 0.000 1.226 311 Y CB -0.108 38.350 38.460 -0.004 0.000 1.000 311 Y HN 0.361 nan 8.280 nan 0.000 0.549 312 I N -1.910 118.740 120.570 0.135 0.000 3.864 312 I HA 0.261 4.431 4.170 -0.000 0.000 0.326 312 I C -0.154 175.989 176.117 0.044 0.000 1.444 312 I CA -0.157 61.191 61.300 0.080 0.000 1.195 312 I CB -0.182 37.856 38.000 0.063 0.000 1.124 312 I HN -0.130 nan 8.210 nan 0.000 0.407 313 E N 0.000 120.220 120.200 0.034 0.000 2.725 313 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 313 E CA 0.000 56.409 56.400 0.014 0.000 0.976 313 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440