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_B 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 0.000 175.360 175.328 0.054 0.000 0.993 0 H CA 0.000 56.075 56.048 0.044 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 3 V N 3.612 123.563 119.914 0.063 0.000 2.370 3 V HA 0.636 4.756 4.120 -0.000 0.000 0.283 3 V C 0.555 176.679 176.094 0.050 0.000 1.023 3 V CA -0.850 61.465 62.300 0.025 0.000 0.857 3 V CB 1.402 33.141 31.823 -0.140 0.000 0.985 3 V HN 1.005 nan 8.190 nan 0.000 0.443 4 R N 3.629 124.167 120.500 0.063 0.000 2.297 4 R HA 0.659 4.999 4.340 -0.000 0.000 0.308 4 R C -0.033 176.312 176.300 0.075 0.000 1.029 4 R CA -0.036 56.096 56.100 0.053 0.000 0.929 4 R CB 1.282 31.605 30.300 0.038 0.000 1.046 4 R HN 0.891 nan 8.270 nan 0.000 0.461 5 T N 0.082 114.672 114.554 0.061 0.000 2.864 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 5 T C 0.854 175.562 174.700 0.012 0.000 1.082 5 T CA -1.006 61.123 62.100 0.048 0.000 1.009 5 T CB 1.581 70.481 68.868 0.054 0.000 1.234 5 T HN 0.664 nan 8.240 nan 0.000 0.526 6 R N -0.107 120.386 120.500 -0.012 0.000 2.152 6 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 6 R C 2.130 178.420 176.300 -0.017 0.000 1.117 6 R CA 1.183 57.273 56.100 -0.017 0.000 0.981 6 R CB -0.764 29.519 30.300 -0.028 0.000 0.870 6 R HN 0.506 nan 8.270 nan 0.000 0.451 7 V N 0.822 120.724 119.914 -0.019 0.000 2.453 7 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 7 V C 2.568 178.662 176.094 -0.001 0.000 1.048 7 V CA 2.256 64.549 62.300 -0.011 0.000 1.049 7 V CB -0.719 31.100 31.823 -0.006 0.000 0.672 7 V HN 0.528 nan 8.190 nan 0.000 0.457 8 T N -1.926 112.633 114.554 0.008 0.000 2.788 8 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 8 T C 1.510 176.203 174.700 -0.013 0.000 1.044 8 T CA 1.653 63.753 62.100 0.000 0.000 1.139 8 T CB -0.423 68.446 68.868 0.002 0.000 0.867 8 T HN 0.407 nan 8.240 nan 0.000 0.454 9 D N 1.288 121.682 120.400 -0.009 0.000 2.084 9 D HA 0.016 4.656 4.640 -0.000 0.000 0.196 9 D C 2.054 178.344 176.300 -0.017 0.000 0.985 9 D CA 0.602 54.594 54.000 -0.013 0.000 0.826 9 D CB -0.683 40.112 40.800 -0.009 0.000 0.978 9 D HN 0.240 nan 8.370 nan 0.000 0.456 10 L N 0.526 121.739 121.223 -0.017 0.000 2.013 10 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 10 L C 1.986 178.840 176.870 -0.027 0.000 1.073 10 L CA 1.633 56.461 54.840 -0.020 0.000 0.753 10 L CB -0.418 41.630 42.059 -0.018 0.000 0.890 10 L HN 0.042 nan 8.230 nan 0.000 0.432 11 L N -1.182 120.025 121.223 -0.027 0.000 2.529 11 L HA 0.079 4.419 4.340 -0.000 0.000 0.223 11 L C 0.444 177.291 176.870 -0.038 0.000 1.113 11 L CA 0.136 54.955 54.840 -0.036 0.000 0.861 11 L CB -0.317 41.725 42.059 -0.029 0.000 1.012 11 L HN 0.284 nan 8.230 nan 0.000 0.461 12 E N 1.343 121.524 120.200 -0.033 0.000 2.320 12 E HA -0.212 4.138 4.350 -0.000 0.000 0.234 12 E C -0.286 176.291 176.600 -0.039 0.000 1.183 12 E CA 0.434 56.814 56.400 -0.034 0.000 0.713 12 E CB -1.746 27.934 29.700 -0.034 0.000 1.226 12 E HN 0.641 nan 8.360 nan 0.000 0.382 13 I N -3.881 116.663 120.570 -0.043 0.000 2.957 13 I HA 0.397 4.567 4.170 -0.000 0.000 0.310 13 I C 1.277 177.333 176.117 -0.102 0.000 1.063 13 I CA -1.035 60.231 61.300 -0.057 0.000 1.033 13 I CB 1.845 39.828 38.000 -0.029 0.000 1.230 13 I HN -0.078 nan 8.210 nan 0.000 0.447 14 E N 0.483 120.566 120.200 -0.195 0.000 2.072 14 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 14 E C -0.145 176.185 176.600 -0.449 0.000 0.982 14 E CA 0.832 56.997 56.400 -0.392 0.000 0.803 14 E CB 0.298 29.623 29.700 -0.625 0.000 0.755 14 E HN 0.582 nan 8.360 nan 0.000 0.453 15 H N -0.849 118.225 119.070 0.007 0.000 2.572 15 H HA 0.217 4.773 4.556 -0.000 0.000 0.359 15 H C -2.229 173.111 175.328 0.020 0.000 1.134 15 H CA -2.718 53.332 56.048 0.004 0.000 1.187 15 H CB 1.496 31.263 29.762 0.008 0.000 1.597 15 H HN 0.036 nan 8.280 nan 0.000 0.524 16 P HA 0.228 nan 4.420 nan 0.000 0.220 16 P C -0.329 177.053 177.300 0.138 0.000 1.778 16 P CA 0.258 63.436 63.100 0.131 0.000 0.912 16 P CB -0.487 31.321 31.700 0.180 0.000 1.861 17 I N 1.141 121.800 120.570 0.149 0.000 2.447 17 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 17 I C -0.103 176.125 176.117 0.185 0.000 1.023 17 I CA -0.991 60.412 61.300 0.171 0.000 1.083 17 I CB 1.972 40.088 38.000 0.193 0.000 1.245 17 I HN -0.138 nan 8.210 nan 0.000 0.434 24 W N -0.378 120.933 121.300 0.018 0.000 0.608 24 W HA -0.424 4.236 4.660 0.000 0.000 0.216 24 W C 1.959 178.466 176.519 -0.020 0.000 0.917 24 W CA 2.803 60.150 57.345 0.003 0.000 0.340 24 W CB -1.704 27.763 29.460 0.011 0.000 1.910 24 W HN 1.558 nan 8.180 nan 0.000 1.324 25 A N 0.351 123.278 122.820 0.179 0.000 1.929 25 A HA 0.319 4.639 4.320 -0.000 0.000 0.216 25 A C 1.746 179.344 177.584 0.022 0.000 1.176 25 A CA 1.517 53.581 52.037 0.045 0.000 0.628 25 A CB -1.079 17.899 19.000 -0.036 0.000 0.816 25 A HN 0.701 nan 8.150 nan 0.000 0.444 26 G N 1.607 110.420 108.800 0.022 0.000 3.197 26 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 26 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 26 G C 0.515 175.395 174.900 -0.033 0.000 0.835 26 G CA 0.483 45.581 45.100 -0.004 0.000 2.001 26 G HN 0.573 nan 8.290 nan 0.000 0.625 27 T N -1.496 113.039 114.554 -0.031 0.000 2.849 27 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 27 T C -1.206 173.451 174.700 -0.072 0.000 1.004 27 T CA -1.576 60.496 62.100 -0.048 0.000 1.021 27 T CB 2.135 70.988 68.868 -0.024 0.000 1.013 27 T HN -0.060 nan 8.240 nan 0.000 0.527 28 P HA -0.091 nan 4.420 nan 0.000 0.216 28 P C 1.630 178.863 177.300 -0.113 0.000 1.150 28 P CA 1.219 64.244 63.100 -0.125 0.000 0.843 28 P CB -0.278 31.343 31.700 -0.131 0.000 0.787 29 T N -0.272 114.232 114.554 -0.083 0.000 2.708 29 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 29 T C 1.656 176.310 174.700 -0.077 0.000 1.037 29 T CA 1.039 63.096 62.100 -0.072 0.000 1.146 29 T CB -0.843 67.995 68.868 -0.049 0.000 0.865 29 T HN -0.004 nan 8.240 nan 0.000 0.435 30 L N 1.341 122.520 121.223 -0.073 0.000 2.072 30 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 30 L C 2.614 179.404 176.870 -0.133 0.000 1.079 30 L CA 1.741 56.527 54.840 -0.089 0.000 0.752 30 L CB -1.242 40.781 42.059 -0.061 0.000 0.906 30 L HN 0.211 nan 8.230 nan 0.000 0.436 31 A N -0.313 122.438 122.820 -0.115 0.000 1.883 31 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 31 A C 2.464 179.976 177.584 -0.120 0.000 1.186 31 A CA 2.100 54.068 52.037 -0.114 0.000 0.624 31 A CB -1.252 17.697 19.000 -0.086 0.000 0.822 31 A HN 0.563 nan 8.150 nan 0.000 0.444 32 A N -0.267 122.478 122.820 -0.125 0.000 1.908 32 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 32 A C 2.510 180.036 177.584 -0.096 0.000 1.181 32 A CA 2.262 54.230 52.037 -0.115 0.000 0.627 32 A CB -1.020 17.909 19.000 -0.118 0.000 0.818 32 A HN 1.098 nan 8.150 nan 0.000 0.445 33 A N -0.616 122.140 122.820 -0.106 0.000 1.877 33 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 33 A C 2.240 179.744 177.584 -0.133 0.000 1.186 33 A CA 1.786 53.763 52.037 -0.101 0.000 0.620 33 A CB -0.993 17.950 19.000 -0.094 0.000 0.822 33 A HN 0.399 nan 8.150 nan 0.000 0.443 34 V N -0.097 119.681 119.914 -0.226 0.000 2.295 34 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 34 V C 2.812 178.831 176.094 -0.124 0.000 1.049 34 V CA 2.379 64.500 62.300 -0.297 0.000 1.024 34 V CB -0.838 30.669 31.823 -0.526 0.000 0.648 34 V HN 0.559 nan 8.190 nan 0.000 0.447 35 S N -0.861 114.791 115.700 -0.080 0.000 2.368 35 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 35 S C 2.025 176.620 174.600 -0.010 0.000 1.030 35 S CA 1.223 59.413 58.200 -0.017 0.000 0.999 35 S CB -0.294 62.918 63.200 0.020 0.000 0.844 35 S HN 0.561 nan 8.310 nan 0.000 0.459 36 E N 1.435 121.620 120.200 -0.025 0.000 2.077 36 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 36 E C 2.215 178.820 176.600 0.009 0.000 0.989 36 E CA 1.036 57.428 56.400 -0.013 0.000 0.800 36 E CB -0.435 29.252 29.700 -0.023 0.000 0.746 36 E HN 0.475 nan 8.360 nan 0.000 0.452 37 A N -0.314 122.512 122.820 0.011 0.000 2.178 37 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 37 A C 1.747 179.422 177.584 0.151 0.000 1.157 37 A CA 1.694 53.766 52.037 0.059 0.000 0.689 37 A CB -0.252 18.771 19.000 0.037 0.000 0.787 37 A HN 0.354 nan 8.150 nan 0.000 0.465 38 G N -3.168 105.693 108.800 0.102 0.000 2.192 38 G HA2 0.034 3.993 3.960 -0.000 0.000 0.193 38 G HA3 0.034 3.993 3.960 -0.000 0.000 0.193 38 G C 0.729 175.685 174.900 0.093 0.000 0.999 38 G CA 0.212 45.355 45.100 0.070 0.000 0.659 38 G HN 1.284 nan 8.290 nan 0.000 0.503 39 G N -0.738 108.138 108.800 0.125 0.000 2.543 39 G HA2 0.666 4.626 3.960 -0.000 0.000 0.267 39 G HA3 0.666 4.626 3.960 -0.000 0.000 0.267 39 G C -0.509 174.415 174.900 0.039 0.000 1.406 39 G CA -0.372 44.790 45.100 0.104 0.000 1.048 39 G HN 0.964 nan 8.290 nan 0.000 0.548 40 L N 1.022 122.266 121.223 0.036 0.000 2.318 40 L HA 0.641 4.981 4.340 -0.000 0.000 0.277 40 L C 0.675 177.548 176.870 0.005 0.000 1.008 40 L CA -0.355 54.499 54.840 0.024 0.000 0.846 40 L CB 0.794 42.867 42.059 0.023 0.000 1.220 40 L HN 0.587 nan 8.230 nan 0.000 0.423 41 G N 5.573 114.372 108.800 -0.001 0.000 2.483 41 G HA2 0.476 4.436 3.960 -0.000 0.000 0.248 41 G HA3 0.476 4.436 3.960 -0.000 0.000 0.248 41 G C -0.553 174.376 174.900 0.048 0.000 1.248 41 G CA -0.328 44.756 45.100 -0.026 0.000 0.838 41 G HN 0.600 nan 8.290 nan 0.000 0.566 42 I N 1.876 122.458 120.570 0.021 0.000 2.478 42 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 42 I C -0.254 175.874 176.117 0.019 0.000 1.042 42 I CA -0.625 60.701 61.300 0.043 0.000 1.067 42 I CB 2.127 40.143 38.000 0.028 0.000 1.233 42 I HN 0.266 nan 8.210 nan 0.000 0.431 43 I N 5.171 125.760 120.570 0.031 0.000 2.441 43 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 43 I C 0.995 177.094 176.117 -0.030 0.000 1.049 43 I CA -0.015 61.275 61.300 -0.016 0.000 1.381 43 I CB 0.960 38.945 38.000 -0.025 0.000 1.409 43 I HN 0.623 nan 8.210 nan 0.000 0.523 44 G N 3.303 112.075 108.800 -0.047 0.000 2.350 44 G HA2 0.246 4.206 3.960 -0.000 0.000 0.306 44 G HA3 0.246 4.206 3.960 -0.000 0.000 0.306 44 G C 0.771 175.610 174.900 -0.101 0.000 1.094 44 G CA -0.384 44.683 45.100 -0.054 0.000 0.953 44 G HN 0.766 nan 8.290 nan 0.000 0.420 45 S N 1.875 117.523 115.700 -0.088 0.000 2.593 45 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 45 S C 2.357 176.895 174.600 -0.103 0.000 0.966 45 S CA 0.747 58.884 58.200 -0.106 0.000 0.914 45 S CB 0.059 63.214 63.200 -0.075 0.000 0.776 45 S HN 0.710 nan 8.310 nan 0.000 0.523 46 G N 2.220 110.972 108.800 -0.082 0.000 2.703 46 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 46 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 46 G C 0.727 175.586 174.900 -0.068 0.000 1.183 46 G CA 1.033 46.107 45.100 -0.043 0.000 0.775 46 G HN 0.988 nan 8.290 nan 0.000 0.615 50 P HA -0.229 nan 4.420 nan 0.000 0.217 50 P C 0.305 177.498 177.300 -0.178 0.000 1.151 50 P CA 1.503 64.475 63.100 -0.213 0.000 0.849 50 P CB 0.208 31.805 31.700 -0.172 0.000 0.787 51 D N -0.969 119.308 120.400 -0.206 0.000 2.144 51 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 51 D C 1.495 177.712 176.300 -0.137 0.000 0.984 51 D CA 1.090 55.000 54.000 -0.150 0.000 0.834 51 D CB -0.757 39.954 40.800 -0.148 0.000 0.955 51 D HN 0.198 nan 8.370 nan 0.000 0.465 52 D N 0.307 120.608 120.400 -0.166 0.000 2.097 52 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 52 D C 2.130 178.351 176.300 -0.132 0.000 0.989 52 D CA 0.330 54.241 54.000 -0.149 0.000 0.827 52 D CB -0.520 40.171 40.800 -0.181 0.000 0.966 52 D HN 0.117 nan 8.370 nan 0.000 0.456 53 L N 1.003 122.146 121.223 -0.134 0.000 2.042 53 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 53 L C 2.237 179.057 176.870 -0.082 0.000 1.076 53 L CA 1.668 56.446 54.840 -0.104 0.000 0.749 53 L CB -0.450 41.555 42.059 -0.091 0.000 0.893 53 L HN -0.106 nan 8.230 nan 0.000 0.432 54 R N -0.443 120.009 120.500 -0.081 0.000 2.081 54 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 54 R C 2.403 178.661 176.300 -0.069 0.000 1.131 54 R CA 1.993 58.054 56.100 -0.064 0.000 0.960 54 R CB -0.197 30.066 30.300 -0.061 0.000 0.856 54 R HN 0.431 nan 8.270 nan 0.000 0.436 55 K N 0.214 120.566 120.400 -0.079 0.000 2.057 55 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 55 K C 2.053 178.599 176.600 -0.090 0.000 1.049 55 K CA 1.478 57.718 56.287 -0.078 0.000 0.931 55 K CB -1.075 31.380 32.500 -0.075 0.000 0.714 55 K HN 0.458 nan 8.250 nan 0.000 0.440 56 A N 0.958 123.718 122.820 -0.100 0.000 1.902 56 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 56 A C 2.457 179.948 177.584 -0.154 0.000 1.181 56 A CA 1.629 53.594 52.037 -0.119 0.000 0.623 56 A CB -0.395 18.535 19.000 -0.117 0.000 0.818 56 A HN 0.508 nan 8.150 nan 0.000 0.443 57 I N -0.752 119.740 120.570 -0.131 0.000 2.208 57 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 57 I C 2.844 178.849 176.117 -0.187 0.000 1.097 57 I CA 1.542 62.742 61.300 -0.166 0.000 1.363 57 I CB -0.253 37.733 38.000 -0.023 0.000 1.051 57 I HN 0.407 nan 8.210 nan 0.000 0.413 58 S N 0.387 116.015 115.700 -0.118 0.000 2.356 58 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 58 S C 1.922 176.450 174.600 -0.120 0.000 1.032 58 S CA 1.608 59.748 58.200 -0.100 0.000 1.005 58 S CB -0.201 62.956 63.200 -0.071 0.000 0.867 58 S HN 0.424 nan 8.310 nan 0.000 0.449 59 E N 0.588 120.713 120.200 -0.125 0.000 2.058 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 59 E C 2.155 178.661 176.600 -0.156 0.000 0.997 59 E CA 1.421 57.749 56.400 -0.120 0.000 0.801 59 E CB -0.337 29.299 29.700 -0.107 0.000 0.746 59 E HN 0.513 nan 8.360 nan 0.000 0.450 60 L N 0.906 121.991 121.223 -0.230 0.000 2.046 60 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 60 L C 2.332 179.034 176.870 -0.280 0.000 1.077 60 L CA 1.416 56.074 54.840 -0.304 0.000 0.747 60 L CB 0.005 41.757 42.059 -0.513 0.000 0.896 60 L HN -0.017 nan 8.230 nan 0.000 0.432 61 R N -0.784 119.558 120.500 -0.263 0.000 2.189 61 R HA -0.116 4.224 4.340 -0.000 0.000 0.218 61 R C 2.117 178.357 176.300 -0.100 0.000 1.074 61 R CA 1.182 57.185 56.100 -0.162 0.000 0.991 61 R CB -0.131 30.102 30.300 -0.111 0.000 0.883 61 R HN 0.568 nan 8.270 nan 0.000 0.457 62 Q N -0.093 119.648 119.800 -0.099 0.000 2.435 62 Q HA -0.063 4.276 4.340 -0.000 0.000 0.207 62 Q C 1.219 177.178 176.000 -0.068 0.000 0.956 62 Q CA 0.931 56.691 55.803 -0.071 0.000 0.917 62 Q CB 0.337 29.036 28.738 -0.065 0.000 0.997 62 Q HN 0.251 nan 8.270 nan 0.000 0.497 63 K N -0.841 119.506 120.400 -0.087 0.000 2.365 63 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 63 K C 0.443 177.002 176.600 -0.067 0.000 1.079 63 K CA 0.501 56.742 56.287 -0.077 0.000 0.979 63 K CB 1.125 33.571 32.500 -0.091 0.000 0.929 63 K HN -0.112 nan 8.250 nan 0.000 0.523 64 T N -0.149 114.360 114.554 -0.075 0.000 3.012 64 T HA 0.132 4.482 4.350 -0.000 0.000 0.330 64 T C -1.245 173.440 174.700 -0.026 0.000 1.321 64 T CA -0.652 61.420 62.100 -0.048 0.000 1.067 64 T CB 1.551 70.390 68.868 -0.049 0.000 1.235 64 T HN -0.131 nan 8.240 nan 0.000 0.479 65 D N 1.780 122.179 120.400 -0.003 0.000 2.348 65 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 65 D C 0.744 177.072 176.300 0.045 0.000 0.998 65 D CA 0.518 54.529 54.000 0.019 0.000 0.873 65 D CB 0.377 41.182 40.800 0.008 0.000 0.925 65 D HN 0.376 nan 8.370 nan 0.000 0.524 66 K N 1.303 121.730 120.400 0.044 0.000 2.138 66 K HA 0.277 4.597 4.320 -0.000 0.000 0.251 66 K C -2.346 174.326 176.600 0.118 0.000 1.015 66 K CA -1.515 54.803 56.287 0.052 0.000 0.917 66 K CB -0.178 32.338 32.500 0.027 0.000 1.021 66 K HN -0.083 nan 8.250 nan 0.000 0.485 67 P HA 0.073 nan 4.420 nan 0.000 0.269 67 P C -0.789 176.593 177.300 0.136 0.000 1.215 67 P CA 0.083 63.211 63.100 0.047 0.000 0.780 67 P CB 0.276 31.957 31.700 -0.032 0.000 0.898 68 F N -1.277 118.644 119.950 -0.048 0.000 2.745 68 F HA 0.868 5.395 4.527 -0.000 0.000 0.316 68 F C -0.562 175.202 175.800 -0.059 0.000 1.155 68 F CA -0.989 56.978 58.000 -0.055 0.000 0.937 68 F CB 0.820 39.783 39.000 -0.061 0.000 1.361 68 F HN 0.458 nan 8.300 nan 0.000 0.472 69 G N -0.035 108.785 108.800 0.033 0.000 2.733 69 G HA2 0.647 4.607 3.960 -0.000 0.000 0.288 69 G HA3 0.647 4.607 3.960 -0.000 0.000 0.288 69 G C -2.408 172.531 174.900 0.066 0.000 1.373 69 G CA -1.174 43.866 45.100 -0.100 0.000 0.895 69 G HN 0.749 nan 8.290 nan 0.000 0.479 70 V N 0.762 120.645 119.914 -0.052 0.000 2.588 70 V HA 0.405 4.524 4.120 -0.000 0.000 0.304 70 V C -0.563 175.447 176.094 -0.139 0.000 1.042 70 V CA -1.061 61.211 62.300 -0.047 0.000 0.877 70 V CB 1.736 33.530 31.823 -0.048 0.000 0.996 70 V HN 0.750 nan 8.190 nan 0.000 0.425 71 N N 4.280 122.919 118.700 -0.102 0.000 2.455 71 N HA 0.541 5.281 4.740 -0.000 0.000 0.280 71 N C -1.037 174.403 175.510 -0.118 0.000 1.055 71 N CA -0.214 52.764 53.050 -0.120 0.000 0.961 71 N CB 0.888 39.349 38.487 -0.043 0.000 1.121 71 N HN 0.631 nan 8.380 nan 0.000 0.476 72 I N 3.836 124.312 120.570 -0.157 0.000 2.406 72 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 72 I C -0.406 175.781 176.117 0.116 0.000 0.999 72 I CA -0.942 60.335 61.300 -0.038 0.000 1.124 72 I CB 1.506 39.464 38.000 -0.069 0.000 1.289 72 I HN 0.359 nan 8.210 nan 0.000 0.441 73 I N 6.937 127.566 120.570 0.099 0.000 2.337 73 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 73 I C 1.173 177.366 176.117 0.127 0.000 1.046 73 I CA -0.020 61.341 61.300 0.103 0.000 1.324 73 I CB 1.286 39.314 38.000 0.046 0.000 1.409 73 I HN 0.654 nan 8.210 nan 0.000 0.494 74 L N 6.305 127.617 121.223 0.148 0.000 2.131 74 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 74 L C 2.133 179.043 176.870 0.067 0.000 1.092 74 L CA 0.943 55.864 54.840 0.136 0.000 0.759 74 L CB -0.380 41.734 42.059 0.093 0.000 0.903 74 L HN 0.685 nan 8.230 nan 0.000 0.435 75 V N -4.031 115.895 119.914 0.021 0.000 3.510 75 V HA 0.009 4.128 4.120 -0.000 0.000 0.270 75 V C 1.258 177.336 176.094 -0.027 0.000 1.201 75 V CA 0.159 62.448 62.300 -0.018 0.000 1.166 75 V CB -0.506 31.287 31.823 -0.052 0.000 0.825 75 V HN 0.283 nan 8.190 nan 0.000 0.484 76 S N 2.089 117.792 115.700 0.005 0.000 2.564 76 S HA 0.316 4.786 4.470 -0.000 0.000 0.278 76 S C -0.578 173.978 174.600 -0.073 0.000 1.333 76 S CA -0.544 57.654 58.200 -0.003 0.000 1.048 76 S CB 1.097 64.345 63.200 0.080 0.000 0.900 76 S HN 0.496 nan 8.310 nan 0.000 0.505 77 P HA 0.047 nan 4.420 nan 0.000 0.233 77 P C 0.145 177.183 177.300 -0.436 0.000 1.167 77 P CA 0.822 63.669 63.100 -0.422 0.000 0.770 77 P CB -0.100 31.186 31.700 -0.688 0.000 0.837 78 W N -0.504 120.801 121.300 0.010 0.000 3.278 78 W HA 0.477 5.137 4.660 -0.000 0.000 0.308 78 W C 2.161 178.681 176.519 0.001 0.000 1.253 78 W CA -0.067 57.279 57.345 0.002 0.000 1.759 78 W CB -0.560 28.891 29.460 -0.015 0.000 1.093 78 W HN -0.098 nan 8.180 nan 0.000 0.648 79 A N 1.150 124.067 122.820 0.162 0.000 1.881 79 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 79 A C 1.575 179.183 177.584 0.039 0.000 1.215 79 A CA 2.724 54.830 52.037 0.115 0.000 0.648 79 A CB -0.963 18.134 19.000 0.161 0.000 0.832 79 A HN 0.252 nan 8.150 nan 0.000 0.455 80 D N -0.382 120.086 120.400 0.113 0.000 2.106 80 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 80 D C 1.531 177.861 176.300 0.050 0.000 0.997 80 D CA 1.682 55.743 54.000 0.102 0.000 0.834 80 D CB -0.257 40.645 40.800 0.170 0.000 0.956 80 D HN 0.453 nan 8.370 nan 0.000 0.448 81 D N -0.391 120.076 120.400 0.111 0.000 2.144 81 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 81 D C 2.180 178.501 176.300 0.036 0.000 0.984 81 D CA 0.442 54.499 54.000 0.095 0.000 0.834 81 D CB -0.275 40.626 40.800 0.168 0.000 0.955 81 D HN 0.242 nan 8.370 nan 0.000 0.465 82 L N 0.153 121.399 121.223 0.038 0.000 2.046 82 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 82 L C 2.463 179.295 176.870 -0.062 0.000 1.077 82 L CA 0.609 55.441 54.840 -0.013 0.000 0.747 82 L CB -0.398 41.664 42.059 0.005 0.000 0.896 82 L HN -0.033 nan 8.230 nan 0.000 0.432 83 V N -0.083 119.764 119.914 -0.112 0.000 2.343 83 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 83 V C 2.461 178.513 176.094 -0.070 0.000 1.051 83 V CA 1.786 63.996 62.300 -0.149 0.000 1.036 83 V CB -0.590 31.024 31.823 -0.348 0.000 0.654 83 V HN 0.433 nan 8.190 nan 0.000 0.451 84 K N -0.247 120.131 120.400 -0.037 0.000 2.097 84 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 84 K C 2.098 178.690 176.600 -0.014 0.000 1.049 84 K CA 1.270 57.552 56.287 -0.008 0.000 0.933 84 K CB -0.420 32.088 32.500 0.014 0.000 0.717 84 K HN 0.335 nan 8.250 nan 0.000 0.442 85 V N 1.292 121.193 119.914 -0.022 0.000 2.332 85 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 85 V C 2.434 178.514 176.094 -0.023 0.000 1.055 85 V CA 1.671 63.956 62.300 -0.025 0.000 1.038 85 V CB -0.508 31.294 31.823 -0.036 0.000 0.651 85 V HN 0.442 nan 8.190 nan 0.000 0.450 86 C N -0.364 118.914 119.300 -0.037 0.000 2.429 86 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 86 C C 2.553 177.521 174.990 -0.037 0.000 1.262 86 C CA 0.749 59.742 59.018 -0.043 0.000 1.733 86 C CB -0.946 26.745 27.740 -0.082 0.000 2.010 86 C HN 0.522 nan 8.230 nan 0.000 0.483 87 I N 0.894 121.448 120.570 -0.028 0.000 2.179 87 I HA -0.213 3.956 4.170 -0.000 0.000 0.242 87 I C 2.575 178.686 176.117 -0.011 0.000 1.088 87 I CA 1.658 62.948 61.300 -0.016 0.000 1.357 87 I CB -0.595 37.404 38.000 -0.002 0.000 1.051 87 I HN 0.423 nan 8.210 nan 0.000 0.409 88 E N 0.549 120.744 120.200 -0.008 0.000 2.085 88 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 88 E C 1.537 178.136 176.600 -0.001 0.000 0.994 88 E CA 1.086 57.483 56.400 -0.004 0.000 0.801 88 E CB -0.009 29.688 29.700 -0.005 0.000 0.743 88 E HN 0.419 nan 8.360 nan 0.000 0.453 89 E N 0.454 120.656 120.200 0.003 0.000 2.465 89 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 89 E C -0.410 176.203 176.600 0.022 0.000 1.053 89 E CA 0.040 56.453 56.400 0.021 0.000 0.869 89 E CB 0.187 29.910 29.700 0.040 0.000 0.977 89 E HN 0.180 nan 8.360 nan 0.000 0.483 90 K N 0.460 120.856 120.400 -0.007 0.000 3.451 90 K HA -0.144 4.175 4.320 -0.000 0.000 0.273 90 K C -0.371 176.185 176.600 -0.073 0.000 0.944 90 K CA 0.132 56.401 56.287 -0.031 0.000 0.734 90 K CB -1.802 30.687 32.500 -0.017 0.000 1.437 90 K HN -0.039 nan 8.250 nan 0.000 0.454 91 V N 0.802 120.650 119.914 -0.110 0.000 2.521 91 V HA -0.012 4.107 4.120 -0.000 0.000 0.286 91 V C -0.868 175.025 176.094 -0.334 0.000 1.034 91 V CA -1.098 61.032 62.300 -0.284 0.000 1.045 91 V CB 0.988 32.681 31.823 -0.216 0.000 0.974 91 V HN 0.239 nan 8.190 nan 0.000 0.480 92 P HA -0.057 nan 4.420 nan 0.000 0.215 92 P C 0.086 177.237 177.300 -0.248 0.000 1.153 92 P CA 1.008 63.922 63.100 -0.310 0.000 0.853 92 P CB 0.205 31.703 31.700 -0.335 0.000 0.788 93 V N -0.823 118.908 119.914 -0.306 0.000 2.709 93 V HA 0.351 4.471 4.120 -0.000 0.000 0.308 93 V C -0.424 175.538 176.094 -0.221 0.000 1.062 93 V CA -0.792 61.383 62.300 -0.208 0.000 0.901 93 V CB 2.874 34.598 31.823 -0.165 0.000 1.003 93 V HN -0.363 nan 8.190 nan 0.000 0.425 94 V N 3.170 122.962 119.914 -0.203 0.000 2.531 94 V HA 0.628 4.747 4.120 -0.000 0.000 0.301 94 V C 0.151 176.031 176.094 -0.356 0.000 1.034 94 V CA -0.372 61.742 62.300 -0.310 0.000 0.865 94 V CB 2.325 33.918 31.823 -0.383 0.000 0.995 94 V HN 1.061 nan 8.190 nan 0.000 0.424 95 T N 1.646 115.981 114.554 -0.365 0.000 2.925 95 T HA 0.827 5.177 4.350 -0.000 0.000 0.285 95 T C -0.945 173.495 174.700 -0.433 0.000 1.021 95 T CA -0.448 61.497 62.100 -0.259 0.000 1.042 95 T CB 1.527 70.339 68.868 -0.092 0.000 1.037 95 T HN 0.170 nan 8.240 nan 0.000 0.481 96 F N -0.088 119.878 119.950 0.026 0.000 2.563 96 F HA 0.766 5.292 4.527 -0.000 0.000 0.316 96 F C 0.712 176.535 175.800 0.038 0.000 1.076 96 F CA -0.515 57.506 58.000 0.036 0.000 0.921 96 F CB 2.619 41.654 39.000 0.059 0.000 1.209 96 F HN 1.095 nan 8.300 nan 0.000 0.462 97 G N 0.017 108.966 108.800 0.249 0.000 2.730 97 G HA2 0.583 4.543 3.960 -0.000 0.000 0.289 97 G HA3 0.583 4.543 3.960 -0.000 0.000 0.289 97 G C -0.384 174.583 174.900 0.113 0.000 1.341 97 G CA -0.593 44.596 45.100 0.149 0.000 0.932 97 G HN 1.405 nan 8.290 nan 0.000 0.481 98 A N -1.720 121.137 122.820 0.061 0.000 2.822 98 A HA 0.398 4.718 4.320 -0.000 0.000 0.287 98 A C 1.384 178.980 177.584 0.020 0.000 1.479 98 A CA 2.083 54.129 52.037 0.015 0.000 0.779 98 A CB -1.424 17.554 19.000 -0.036 0.000 1.022 98 A HN 2.888 nan 8.150 nan 0.000 0.532 99 G N -1.255 107.562 108.800 0.028 0.000 2.352 99 G HA2 0.457 4.417 3.960 -0.000 0.000 0.283 99 G HA3 0.457 4.417 3.960 -0.000 0.000 0.283 99 G C -1.065 173.826 174.900 -0.015 0.000 1.308 99 G CA 0.046 45.146 45.100 0.001 0.000 0.892 99 G HN 1.278 nan 8.290 nan 0.000 0.504 100 N N 1.507 120.175 118.700 -0.054 0.000 2.457 100 N HA 0.495 5.235 4.740 -0.000 0.000 0.250 100 N C -1.518 173.892 175.510 -0.168 0.000 0.982 100 N CA -1.990 51.010 53.050 -0.084 0.000 0.941 100 N CB 1.914 40.355 38.487 -0.077 0.000 1.120 100 N HN 0.244 nan 8.380 nan 0.000 0.505 101 P HA 0.111 nan 4.420 nan 0.000 0.257 101 P C 0.739 177.832 177.300 -0.344 0.000 1.325 101 P CA 0.061 62.888 63.100 -0.455 0.000 0.850 101 P CB 0.290 31.488 31.700 -0.836 0.000 1.324 102 T N 0.961 115.385 114.554 -0.218 0.000 2.620 102 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 102 T C 1.741 176.321 174.700 -0.200 0.000 1.044 102 T CA 2.009 64.015 62.100 -0.157 0.000 1.161 102 T CB -0.534 68.261 68.868 -0.122 0.000 0.862 102 T HN 0.279 nan 8.240 nan 0.000 0.438 103 K N -0.113 120.094 120.400 -0.321 0.000 2.117 103 K HA -0.257 4.063 4.320 -0.000 0.000 0.215 103 K C 1.732 178.111 176.600 -0.369 0.000 1.053 103 K CA 2.189 58.212 56.287 -0.441 0.000 0.935 103 K CB -0.286 31.757 32.500 -0.761 0.000 0.719 103 K HN 0.503 nan 8.250 nan 0.000 0.460 104 Y N -0.370 119.847 120.300 -0.138 0.000 2.478 104 Y HA 0.187 4.737 4.550 -0.000 0.000 0.261 104 Y C 1.736 177.635 175.900 -0.002 0.000 1.127 104 Y CA -0.135 57.928 58.100 -0.062 0.000 1.288 104 Y CB 0.068 38.495 38.460 -0.055 0.000 1.084 104 Y HN 0.013 nan 8.280 nan 0.000 0.530 105 I N 0.185 120.816 120.570 0.101 0.000 2.163 105 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 105 I C 2.667 178.836 176.117 0.086 0.000 1.085 105 I CA 1.695 63.060 61.300 0.110 0.000 1.347 105 I CB -0.291 37.744 38.000 0.058 0.000 1.044 105 I HN 0.116 nan 8.210 nan 0.000 0.408 106 R N 1.178 121.709 120.500 0.053 0.000 2.073 106 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 106 R C 2.276 178.607 176.300 0.051 0.000 1.134 106 R CA 1.894 58.017 56.100 0.039 0.000 0.952 106 R CB -0.250 30.061 30.300 0.019 0.000 0.850 106 R HN 0.357 nan 8.270 nan 0.000 0.433 107 E N 0.255 120.498 120.200 0.071 0.000 2.051 107 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 107 E C 2.034 178.674 176.600 0.067 0.000 0.991 107 E CA 1.432 57.875 56.400 0.072 0.000 0.799 107 E CB -0.069 29.690 29.700 0.098 0.000 0.748 107 E HN 0.407 nan 8.360 nan 0.000 0.449 108 L N 0.428 121.706 121.223 0.093 0.000 2.083 108 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 108 L C 2.635 179.531 176.870 0.043 0.000 1.083 108 L CA 1.162 56.045 54.840 0.072 0.000 0.752 108 L CB -0.245 41.883 42.059 0.114 0.000 0.899 108 L HN 0.045 nan 8.230 nan 0.000 0.433 109 K N 0.523 120.952 120.400 0.049 0.000 2.057 109 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 109 K C 1.892 178.502 176.600 0.017 0.000 1.050 109 K CA 1.322 57.627 56.287 0.029 0.000 0.935 109 K CB -0.015 32.504 32.500 0.031 0.000 0.715 109 K HN 0.240 nan 8.250 nan 0.000 0.439 110 E N -0.028 120.185 120.200 0.020 0.000 2.265 110 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 110 E C 0.838 177.443 176.600 0.008 0.000 0.996 110 E CA 0.786 57.194 56.400 0.013 0.000 0.832 110 E CB -0.078 29.632 29.700 0.016 0.000 0.756 110 E HN 0.384 nan 8.360 nan 0.000 0.491 111 N N -0.253 118.452 118.700 0.008 0.000 2.314 111 N HA 0.014 4.754 4.740 -0.000 0.000 0.200 111 N C 0.663 176.166 175.510 -0.011 0.000 1.135 111 N CA 0.547 53.597 53.050 -0.000 0.000 0.835 111 N CB 1.172 39.660 38.487 0.001 0.000 0.989 111 N HN 0.200 nan 8.380 nan 0.000 0.478 112 G N 1.039 109.833 108.800 -0.011 0.000 2.143 112 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 112 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 112 G C 0.135 175.015 174.900 -0.034 0.000 0.981 112 G CA 0.151 45.239 45.100 -0.020 0.000 0.665 112 G HN 0.269 nan 8.290 nan 0.000 0.528 113 T N 1.883 116.419 114.554 -0.030 0.000 2.889 113 T HA 0.512 4.861 4.350 -0.000 0.000 0.291 113 T C 0.292 174.973 174.700 -0.032 0.000 0.995 113 T CA -0.304 61.767 62.100 -0.048 0.000 1.092 113 T CB 1.402 70.242 68.868 -0.048 0.000 0.954 113 T HN 0.121 nan 8.240 nan 0.000 0.506 114 K N 2.795 123.164 120.400 -0.052 0.000 2.258 114 K HA 0.411 4.730 4.320 -0.000 0.000 0.284 114 K C -0.636 175.949 176.600 -0.024 0.000 1.051 114 K CA -0.396 55.871 56.287 -0.034 0.000 0.923 114 K CB 1.296 33.768 32.500 -0.047 0.000 1.046 114 K HN 0.311 nan 8.250 nan 0.000 0.474 115 V N 5.319 125.245 119.914 0.020 0.000 2.398 115 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 115 V C 0.286 176.421 176.094 0.068 0.000 1.026 115 V CA -0.713 61.627 62.300 0.067 0.000 0.868 115 V CB 1.073 32.993 31.823 0.160 0.000 0.982 115 V HN 0.560 nan 8.190 nan 0.000 0.443 116 I N 6.786 127.391 120.570 0.058 0.000 2.563 116 I HA 0.336 4.505 4.170 -0.000 0.000 0.276 116 I C -2.628 173.551 176.117 0.104 0.000 1.074 116 I CA -1.780 59.555 61.300 0.059 0.000 1.124 116 I CB 1.917 39.928 38.000 0.018 0.000 1.225 116 I HN 0.419 nan 8.210 nan 0.000 0.482 117 P HA 0.091 nan 4.420 nan 0.000 0.271 117 P C -0.375 176.998 177.300 0.120 0.000 1.218 117 P CA -0.145 63.069 63.100 0.190 0.000 0.780 117 P CB 0.914 32.705 31.700 0.152 0.000 0.901 118 V N 3.831 123.822 119.914 0.127 0.000 2.383 118 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 118 V C 0.530 176.675 176.094 0.085 0.000 1.036 118 V CA -0.332 62.026 62.300 0.095 0.000 0.889 118 V CB 1.130 33.012 31.823 0.097 0.000 0.985 118 V HN 0.409 nan 8.190 nan 0.000 0.459 119 V N 2.392 122.347 119.914 0.068 0.000 3.001 119 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 119 V C 0.248 176.374 176.094 0.055 0.000 1.099 119 V CA -0.277 62.057 62.300 0.056 0.000 0.989 119 V CB 2.087 33.936 31.823 0.044 0.000 1.040 119 V HN 0.883 nan 8.190 nan 0.000 0.434 120 A N 1.955 124.805 122.820 0.051 0.000 2.605 120 A HA 0.781 5.101 4.320 -0.000 0.000 0.292 120 A C 0.439 178.049 177.584 0.043 0.000 1.055 120 A CA 0.417 52.485 52.037 0.052 0.000 0.969 120 A CB -0.378 18.658 19.000 0.061 0.000 1.236 120 A HN 1.915 nan 8.150 nan 0.000 0.534 121 S N -1.545 114.177 115.700 0.036 0.000 2.537 121 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 121 S C 0.037 174.651 174.600 0.023 0.000 1.142 121 S CA 0.080 58.298 58.200 0.029 0.000 0.870 121 S CB 1.586 64.802 63.200 0.025 0.000 1.112 121 S HN 0.033 nan 8.310 nan 0.000 0.466 122 D N 2.142 122.554 120.400 0.020 0.000 2.144 122 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 122 D C 1.736 178.043 176.300 0.011 0.000 0.984 122 D CA 2.057 56.066 54.000 0.015 0.000 0.834 122 D CB -0.120 40.688 40.800 0.013 0.000 0.955 122 D HN 0.484 nan 8.370 nan 0.000 0.465 123 S N -0.335 115.371 115.700 0.011 0.000 2.348 123 S HA -0.149 4.321 4.470 -0.000 0.000 0.221 123 S C 1.771 176.374 174.600 0.005 0.000 1.033 123 S CA 0.857 59.061 58.200 0.007 0.000 1.010 123 S CB -0.477 62.726 63.200 0.006 0.000 0.891 123 S HN 0.297 nan 8.310 nan 0.000 0.442 124 L N 1.809 123.037 121.223 0.009 0.000 2.083 124 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 124 L C 2.353 179.229 176.870 0.010 0.000 1.083 124 L CA 1.718 56.563 54.840 0.008 0.000 0.752 124 L CB -1.032 41.036 42.059 0.015 0.000 0.899 124 L HN 0.262 nan 8.230 nan 0.000 0.433 125 A N -0.402 122.426 122.820 0.014 0.000 1.865 125 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 125 A C 1.714 179.303 177.584 0.008 0.000 1.191 125 A CA 1.114 53.159 52.037 0.014 0.000 0.623 125 A CB -0.533 18.475 19.000 0.013 0.000 0.826 125 A HN 0.467 nan 8.150 nan 0.000 0.444 129 E N 1.540 121.744 120.200 0.006 0.000 2.051 129 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 129 E C 2.258 178.858 176.600 0.001 0.000 0.991 129 E CA 2.027 58.430 56.400 0.005 0.000 0.799 129 E CB -0.078 29.624 29.700 0.002 0.000 0.748 129 E HN 0.657 nan 8.360 nan 0.000 0.449 130 R N -0.217 120.281 120.500 -0.003 0.000 2.120 130 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 130 R C 2.195 178.491 176.300 -0.007 0.000 1.123 130 R CA 0.956 57.052 56.100 -0.006 0.000 0.975 130 R CB -0.193 30.102 30.300 -0.009 0.000 0.866 130 R HN 0.157 nan 8.270 nan 0.000 0.446 131 A N -0.026 122.789 122.820 -0.009 0.000 2.209 131 A HA 0.133 4.452 4.320 -0.000 0.000 0.212 131 A C 1.280 178.864 177.584 -0.000 0.000 1.158 131 A CA 0.995 53.025 52.037 -0.012 0.000 0.742 131 A CB -0.053 18.933 19.000 -0.023 0.000 0.790 131 A HN 0.473 nan 8.150 nan 0.000 0.472 132 G N -2.229 106.575 108.800 0.006 0.000 2.135 132 G HA2 0.188 4.148 3.960 -0.000 0.000 0.183 132 G HA3 0.188 4.148 3.960 -0.000 0.000 0.183 132 G C 0.270 175.185 174.900 0.024 0.000 1.004 132 G CA 0.076 45.184 45.100 0.013 0.000 0.677 132 G HN 1.488 nan 8.290 nan 0.000 0.512 133 A N -0.007 122.829 122.820 0.028 0.000 2.462 133 A HA 0.539 4.858 4.320 -0.000 0.000 0.243 133 A C 1.229 178.830 177.584 0.027 0.000 1.076 133 A CA 0.738 52.800 52.037 0.042 0.000 0.773 133 A CB 0.331 19.360 19.000 0.048 0.000 1.010 133 A HN 0.253 nan 8.150 nan 0.000 0.493 134 D N 0.622 121.038 120.400 0.027 0.000 2.194 134 D HA 0.228 4.867 4.640 -0.000 0.000 0.204 134 D C 0.781 177.085 176.300 0.006 0.000 0.964 134 D CA 1.871 55.878 54.000 0.012 0.000 0.846 134 D CB 0.274 41.077 40.800 0.005 0.000 0.962 134 D HN 0.735 nan 8.370 nan 0.000 0.490 135 A N -0.190 122.638 122.820 0.013 0.000 2.564 135 A HA 0.549 4.869 4.320 -0.000 0.000 0.291 135 A C -1.331 176.266 177.584 0.021 0.000 1.102 135 A CA -0.617 51.425 52.037 0.007 0.000 0.660 135 A CB 1.411 20.411 19.000 -0.001 0.000 1.283 135 A HN -0.031 nan 8.150 nan 0.000 0.430 136 V N -1.843 118.081 119.914 0.017 0.000 3.007 136 V HA 0.813 4.932 4.120 -0.000 0.000 0.311 136 V C -0.843 175.267 176.094 0.027 0.000 1.120 136 V CA -0.694 61.623 62.300 0.030 0.000 0.980 136 V CB 1.642 33.481 31.823 0.027 0.000 1.033 136 V HN 0.762 nan 8.190 nan 0.000 0.429 137 I N 3.079 123.674 120.570 0.042 0.000 2.328 137 I HA 0.671 4.841 4.170 -0.000 0.000 0.287 137 I C 0.668 176.814 176.117 0.047 0.000 1.012 137 I CA -0.464 60.862 61.300 0.044 0.000 1.195 137 I CB 1.575 39.608 38.000 0.055 0.000 1.350 137 I HN 0.920 nan 8.210 nan 0.000 0.464 138 A N 6.189 129.033 122.820 0.039 0.000 2.310 138 A HA 0.343 4.663 4.320 -0.000 0.000 0.300 138 A C -0.053 177.563 177.584 0.052 0.000 1.269 138 A CA -0.289 51.772 52.037 0.041 0.000 0.909 138 A CB 0.131 19.148 19.000 0.028 0.000 1.144 138 A HN 0.743 nan 8.150 nan 0.000 0.540 139 E N 2.838 123.075 120.200 0.061 0.000 2.092 139 E HA 0.478 4.828 4.350 -0.000 0.000 0.271 139 E C 0.660 177.303 176.600 0.072 0.000 0.919 139 E CA -0.370 56.072 56.400 0.071 0.000 0.760 139 E CB 1.050 30.798 29.700 0.080 0.000 1.106 139 E HN 0.784 nan 8.360 nan 0.000 0.408 143 S N 1.053 116.796 115.700 0.071 0.000 2.573 143 S HA 0.444 4.914 4.470 -0.000 0.000 0.277 143 S C 0.771 175.420 174.600 0.081 0.000 1.346 143 S CA 0.490 58.737 58.200 0.078 0.000 1.034 143 S CB 0.647 63.898 63.200 0.085 0.000 0.879 143 S HN 0.384 nan 8.310 nan 0.000 0.528 144 G N 1.538 110.393 108.800 0.091 0.000 2.572 144 G HA2 0.538 4.497 3.960 -0.000 0.000 0.261 144 G HA3 0.538 4.497 3.960 -0.000 0.000 0.261 144 G C 0.647 175.606 174.900 0.098 0.000 1.197 144 G CA 0.061 45.221 45.100 0.100 0.000 0.870 144 G HN 1.611 nan 8.290 nan 0.000 0.548 145 G N -0.160 108.686 108.800 0.076 0.000 2.642 145 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 145 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 145 G C -0.113 174.785 174.900 -0.003 0.000 1.338 145 G CA 0.011 45.130 45.100 0.033 0.000 0.883 145 G HN 1.107 nan 8.290 nan 0.000 0.570 146 H N 0.247 119.386 119.070 0.114 0.000 3.034 146 H HA 0.443 4.999 4.556 -0.000 0.000 0.324 146 H C 1.159 176.541 175.328 0.090 0.000 1.015 146 H CA 1.231 57.343 56.048 0.106 0.000 1.429 146 H CB 0.180 30.009 29.762 0.112 0.000 1.429 146 H HN 0.719 nan 8.280 nan 0.000 0.585 147 I N -0.012 120.666 120.570 0.180 0.000 2.934 147 I HA 0.709 4.879 4.170 -0.000 0.000 0.306 147 I C 0.618 176.803 176.117 0.112 0.000 1.110 147 I CA -1.223 60.152 61.300 0.125 0.000 1.019 147 I CB 2.208 40.261 38.000 0.088 0.000 1.227 147 I HN 0.585 nan 8.210 nan 0.000 0.434 148 G N 2.090 110.945 108.800 0.091 0.000 2.582 148 G HA2 0.401 4.361 3.960 -0.000 0.000 0.232 148 G HA3 0.401 4.361 3.960 -0.000 0.000 0.232 148 G C 0.115 175.054 174.900 0.064 0.000 1.458 148 G CA -0.057 45.088 45.100 0.075 0.000 1.062 148 G HN 0.898 nan 8.290 nan 0.000 0.566 149 E N -1.832 118.401 120.200 0.055 0.000 2.630 149 E HA 0.352 4.701 4.350 -0.000 0.000 0.218 149 E C -0.459 176.170 176.600 0.048 0.000 0.977 149 E CA -0.231 56.198 56.400 0.049 0.000 1.038 149 E CB 0.960 30.686 29.700 0.043 0.000 1.051 149 E HN 0.115 nan 8.360 nan 0.000 0.487 150 V N 2.013 121.959 119.914 0.053 0.000 2.555 150 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 150 V C 0.445 176.579 176.094 0.067 0.000 1.038 150 V CA -0.711 61.623 62.300 0.056 0.000 0.887 150 V CB 1.757 33.613 31.823 0.054 0.000 0.991 150 V HN 0.367 nan 8.190 nan 0.000 0.434 151 T N 0.373 114.972 114.554 0.076 0.000 2.868 151 T HA 0.116 4.466 4.350 -0.000 0.000 0.292 151 T C 1.282 176.051 174.700 0.115 0.000 1.028 151 T CA 0.298 62.454 62.100 0.093 0.000 1.059 151 T CB 1.135 70.062 68.868 0.098 0.000 0.991 151 T HN 0.654 nan 8.240 nan 0.000 0.531 152 T N 1.328 115.955 114.554 0.122 0.000 2.665 152 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 152 T C 1.272 176.053 174.700 0.134 0.000 1.035 152 T CA 1.731 63.901 62.100 0.116 0.000 1.151 152 T CB -0.712 68.226 68.868 0.116 0.000 0.862 152 T HN 0.610 nan 8.240 nan 0.000 0.438 153 F N 1.081 121.052 119.950 0.035 0.000 2.120 153 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 153 F C 2.289 178.106 175.800 0.029 0.000 1.095 153 F CA 1.188 59.208 58.000 0.033 0.000 1.249 153 F CB -0.262 38.754 39.000 0.027 0.000 0.995 153 F HN -0.044 nan 8.300 nan 0.000 0.480 154 V N -0.743 119.309 119.914 0.231 0.000 2.446 154 V HA -0.184 3.935 4.120 -0.000 0.000 0.244 154 V C 2.058 178.189 176.094 0.062 0.000 1.039 154 V CA 1.254 63.636 62.300 0.136 0.000 1.045 154 V CB -0.459 31.441 31.823 0.128 0.000 0.681 154 V HN 0.312 nan 8.190 nan 0.000 0.459 155 L N 0.196 121.456 121.223 0.061 0.000 2.005 155 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 155 L C 2.376 179.255 176.870 0.015 0.000 1.072 155 L CA 1.913 56.776 54.840 0.040 0.000 0.744 155 L CB -0.506 41.582 42.059 0.048 0.000 0.895 155 L HN 0.116 nan 8.230 nan 0.000 0.433 156 V N 0.560 120.476 119.914 0.002 0.000 2.392 156 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 156 V C 2.518 178.586 176.094 -0.042 0.000 1.059 156 V CA 1.854 64.141 62.300 -0.021 0.000 1.051 156 V CB -1.070 30.733 31.823 -0.033 0.000 0.658 156 V HN 0.613 nan 8.190 nan 0.000 0.455 157 N N 0.906 119.571 118.700 -0.059 0.000 2.028 157 N HA -0.219 4.521 4.740 -0.000 0.000 0.194 157 N C 1.883 177.377 175.510 -0.027 0.000 1.050 157 N CA 2.132 55.146 53.050 -0.059 0.000 0.848 157 N CB -0.263 38.184 38.487 -0.067 0.000 1.038 157 N HN 0.334 nan 8.380 nan 0.000 0.423 158 K N 0.490 120.885 120.400 -0.008 0.000 2.032 158 K HA 0.002 4.322 4.320 -0.000 0.000 0.209 158 K C 2.016 178.615 176.600 -0.002 0.000 1.048 158 K CA 1.065 57.353 56.287 0.001 0.000 0.927 158 K CB -0.694 31.813 32.500 0.013 0.000 0.712 158 K HN 0.075 nan 8.250 nan 0.000 0.441 159 V N 0.389 120.302 119.914 -0.002 0.000 2.295 159 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 159 V C 2.158 178.245 176.094 -0.012 0.000 1.049 159 V CA 2.117 64.416 62.300 -0.003 0.000 1.024 159 V CB -0.616 31.209 31.823 0.003 0.000 0.648 159 V HN 0.338 nan 8.190 nan 0.000 0.447 160 S N -0.360 115.327 115.700 -0.023 0.000 2.374 160 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 160 S C 2.071 176.656 174.600 -0.025 0.000 1.037 160 S CA 1.755 59.936 58.200 -0.033 0.000 1.024 160 S CB -0.367 62.805 63.200 -0.046 0.000 0.861 160 S HN 0.545 nan 8.310 nan 0.000 0.456 161 R N 0.745 121.233 120.500 -0.019 0.000 2.115 161 R HA 0.058 4.397 4.340 -0.000 0.000 0.230 161 R C 2.316 178.611 176.300 -0.009 0.000 1.111 161 R CA 1.378 57.470 56.100 -0.013 0.000 0.976 161 R CB -0.263 30.031 30.300 -0.009 0.000 0.870 161 R HN 0.269 nan 8.270 nan 0.000 0.445 162 S N 0.107 115.802 115.700 -0.007 0.000 2.478 162 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 162 S C 0.752 175.348 174.600 -0.005 0.000 1.008 162 S CA 0.327 58.525 58.200 -0.004 0.000 0.928 162 S CB 0.429 63.628 63.200 -0.001 0.000 0.781 162 S HN 0.208 nan 8.310 nan 0.000 0.518 163 V N -0.219 119.690 119.914 -0.008 0.000 2.823 163 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 163 V C -0.118 175.968 176.094 -0.013 0.000 1.072 163 V CA -0.980 61.315 62.300 -0.008 0.000 0.937 163 V CB 1.679 33.498 31.823 -0.006 0.000 1.013 163 V HN 0.031 nan 8.190 nan 0.000 0.430 164 N N 2.273 120.967 118.700 -0.012 0.000 2.395 164 N HA 0.215 4.954 4.740 -0.000 0.000 0.175 164 N C 0.871 176.371 175.510 -0.017 0.000 1.029 164 N CA 0.708 53.750 53.050 -0.014 0.000 0.897 164 N CB 0.018 38.499 38.487 -0.011 0.000 0.991 164 N HN 0.881 nan 8.380 nan 0.000 0.441 165 I N -0.202 120.359 120.570 -0.014 0.000 2.836 165 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 165 I C -2.391 173.711 176.117 -0.025 0.000 1.174 165 I CA -2.041 59.249 61.300 -0.015 0.000 1.405 165 I CB 0.079 38.075 38.000 -0.007 0.000 1.385 165 I HN -0.292 nan 8.210 nan 0.000 0.594 166 P HA 0.110 nan 4.420 nan 0.000 0.266 166 P C -0.663 176.610 177.300 -0.045 0.000 1.195 166 P CA -0.110 62.959 63.100 -0.051 0.000 0.768 166 P CB 0.751 32.419 31.700 -0.053 0.000 0.838 167 V N 4.745 124.621 119.914 -0.064 0.000 2.483 167 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 167 V C 0.397 176.457 176.094 -0.057 0.000 1.035 167 V CA -0.503 61.768 62.300 -0.047 0.000 0.896 167 V CB 1.352 33.148 31.823 -0.045 0.000 0.986 167 V HN 0.353 nan 8.190 nan 0.000 0.447 168 I N 3.797 124.356 120.570 -0.019 0.000 2.339 168 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 168 I C 0.505 176.637 176.117 0.026 0.000 0.994 168 I CA -0.500 60.802 61.300 0.003 0.000 1.191 168 I CB 1.680 39.695 38.000 0.024 0.000 1.343 168 I HN 0.668 nan 8.210 nan 0.000 0.458 169 A N 5.447 128.292 122.820 0.042 0.000 2.366 169 A HA 0.806 5.126 4.320 -0.000 0.000 0.272 169 A C -0.076 177.550 177.584 0.070 0.000 1.135 169 A CA -0.250 51.821 52.037 0.056 0.000 0.804 169 A CB 0.490 19.535 19.000 0.074 0.000 1.064 169 A HN 0.839 nan 8.150 nan 0.000 0.499 170 A N 1.695 124.555 122.820 0.067 0.000 2.398 170 A HA 0.860 5.179 4.320 -0.000 0.000 0.301 170 A C 0.116 177.743 177.584 0.071 0.000 1.041 170 A CA -0.019 52.060 52.037 0.071 0.000 0.711 170 A CB 1.071 20.115 19.000 0.074 0.000 1.240 170 A HN 2.759 nan 8.150 nan 0.000 0.420 171 G N 0.422 109.264 108.800 0.069 0.000 3.353 171 G HA2 0.516 4.476 3.960 -0.000 0.000 0.682 171 G HA3 0.516 4.476 3.960 -0.000 0.000 0.682 171 G C 0.984 175.926 174.900 0.071 0.000 1.192 171 G CA 0.692 45.835 45.100 0.071 0.000 1.111 171 G HN 2.794 nan 8.290 nan 0.000 0.493 172 G N 0.085 108.921 108.800 0.060 0.000 2.175 172 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 172 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 172 G C 0.398 175.328 174.900 0.050 0.000 0.982 172 G CA 0.431 45.566 45.100 0.059 0.000 0.641 172 G HN 1.570 nan 8.290 nan 0.000 0.527 173 I N 0.989 121.581 120.570 0.036 0.000 2.307 173 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 173 I C 0.910 177.012 176.117 -0.025 0.000 1.021 173 I CA 0.272 61.584 61.300 0.021 0.000 1.224 173 I CB 1.672 39.691 38.000 0.032 0.000 1.376 173 I HN 0.213 nan 8.210 nan 0.000 0.470 174 A N 4.729 127.532 122.820 -0.027 0.000 2.661 174 A HA 0.384 4.704 4.320 -0.000 0.000 0.278 174 A C -0.440 177.110 177.584 -0.057 0.000 1.090 174 A CA -0.175 51.824 52.037 -0.064 0.000 0.969 174 A CB -0.095 18.881 19.000 -0.041 0.000 1.240 174 A HN 0.716 nan 8.150 nan 0.000 0.578 175 D N -4.224 116.156 120.400 -0.033 0.000 2.725 175 D HA 0.333 4.973 4.640 -0.000 0.000 0.292 175 D C 0.942 177.245 176.300 0.006 0.000 1.288 175 D CA 0.189 54.178 54.000 -0.018 0.000 0.784 175 D CB 0.321 41.119 40.800 -0.005 0.000 1.308 175 D HN -0.002 nan 8.370 nan 0.000 0.429 176 G N -0.301 108.511 108.800 0.020 0.000 2.432 176 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 176 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 176 G C 1.298 176.242 174.900 0.073 0.000 1.135 176 G CA 0.803 45.943 45.100 0.066 0.000 0.767 176 G HN 0.429 nan 8.290 nan 0.000 0.550 177 R N 0.401 120.924 120.500 0.038 0.000 2.083 177 R HA 0.002 4.342 4.340 -0.000 0.000 0.237 177 R C 2.084 178.419 176.300 0.058 0.000 1.137 177 R CA 0.750 56.870 56.100 0.033 0.000 0.951 177 R CB -0.664 29.656 30.300 0.032 0.000 0.851 177 R HN 0.351 nan 8.270 nan 0.000 0.434 181 A N 0.692 123.573 122.820 0.102 0.000 1.908 181 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 181 A C 2.408 180.046 177.584 0.089 0.000 1.181 181 A CA 2.710 54.798 52.037 0.085 0.000 0.627 181 A CB -1.089 17.973 19.000 0.102 0.000 0.818 181 A HN 1.694 nan 8.150 nan 0.000 0.445 182 A N -1.117 121.801 122.820 0.164 0.000 1.883 182 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 182 A C 1.939 179.679 177.584 0.260 0.000 1.186 182 A CA 1.719 53.867 52.037 0.185 0.000 0.624 182 A CB -0.752 18.398 19.000 0.250 0.000 0.822 182 A HN 0.445 nan 8.150 nan 0.000 0.444 183 F N 0.098 120.097 119.950 0.082 0.000 2.186 183 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 183 F C 2.797 178.623 175.800 0.044 0.000 1.090 183 F CA 0.390 58.448 58.000 0.097 0.000 1.307 183 F CB -0.887 38.253 39.000 0.233 0.000 1.019 183 F HN 0.264 nan 8.300 nan 0.000 0.489 184 A N -0.010 122.934 122.820 0.206 0.000 1.940 184 A HA -0.158 4.161 4.320 -0.000 0.000 0.219 184 A C 2.222 179.804 177.584 -0.003 0.000 1.176 184 A CA 1.413 53.495 52.037 0.076 0.000 0.631 184 A CB -1.120 17.901 19.000 0.036 0.000 0.814 184 A HN 0.397 nan 8.150 nan 0.000 0.446 185 L N -1.893 119.300 121.223 -0.050 0.000 2.465 185 L HA 0.098 4.438 4.340 -0.000 0.000 0.224 185 L C 1.806 178.630 176.870 -0.077 0.000 1.145 185 L CA 0.760 55.527 54.840 -0.122 0.000 0.834 185 L CB -0.110 41.823 42.059 -0.211 0.000 0.944 185 L HN 0.630 nan 8.230 nan 0.000 0.451 186 G N -1.261 107.506 108.800 -0.055 0.000 2.260 186 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.179 186 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.179 186 G C 0.343 175.158 174.900 -0.142 0.000 1.002 186 G CA -0.199 44.854 45.100 -0.078 0.000 0.677 186 G HN 0.397 nan 8.290 nan 0.000 0.486 187 A N 0.145 122.868 122.820 -0.161 0.000 2.346 187 A HA 0.709 5.029 4.320 -0.000 0.000 0.252 187 A C 0.761 177.968 177.584 -0.629 0.000 1.089 187 A CA 0.887 52.775 52.037 -0.249 0.000 0.797 187 A CB 0.339 19.270 19.000 -0.115 0.000 1.047 187 A HN 0.379 nan 8.150 nan 0.000 0.494 188 E N -0.758 119.086 120.200 -0.594 0.000 2.714 188 E HA 0.456 4.806 4.350 -0.000 0.000 0.219 188 E C -0.300 176.009 176.600 -0.485 0.000 0.979 188 E CA 0.461 56.379 56.400 -0.803 0.000 1.092 188 E CB 0.871 30.353 29.700 -0.363 0.000 1.049 188 E HN 0.819 nan 8.360 nan 0.000 0.487 189 A N 0.582 123.264 122.820 -0.229 0.000 2.586 189 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 189 A C -1.269 176.423 177.584 0.181 0.000 1.062 189 A CA -0.746 51.364 52.037 0.121 0.000 0.666 189 A CB 1.124 20.159 19.000 0.058 0.000 1.281 189 A HN 0.122 nan 8.150 nan 0.000 0.421 190 V N -1.364 118.670 119.914 0.201 0.000 2.960 190 V HA 0.902 5.022 4.120 -0.000 0.000 0.315 190 V C -0.438 175.727 176.094 0.117 0.000 1.087 190 V CA -0.461 61.928 62.300 0.148 0.000 0.982 190 V CB 1.383 33.291 31.823 0.141 0.000 1.039 190 V HN 1.339 nan 8.190 nan 0.000 0.437 194 T N 1.626 116.223 114.554 0.071 0.000 2.665 194 T HA -0.175 4.174 4.350 -0.000 0.000 0.268 194 T C 2.262 176.981 174.700 0.033 0.000 1.035 194 T CA 2.014 64.161 62.100 0.078 0.000 1.151 194 T CB -0.187 68.729 68.868 0.079 0.000 0.862 194 T HN 0.257 nan 8.240 nan 0.000 0.438 195 R N 0.695 121.156 120.500 -0.064 0.000 2.103 195 R HA -0.046 4.293 4.340 -0.000 0.000 0.242 195 R C 1.820 178.057 176.300 -0.105 0.000 1.142 195 R CA 1.566 57.574 56.100 -0.153 0.000 0.960 195 R CB -0.951 29.150 30.300 -0.333 0.000 0.858 195 R HN 0.407 nan 8.270 nan 0.000 0.439 196 F N -1.003 118.965 119.950 0.029 0.000 2.416 196 F HA 0.077 4.604 4.527 -0.000 0.000 0.296 196 F C 2.138 177.942 175.800 0.006 0.000 1.099 196 F CA 0.324 58.334 58.000 0.017 0.000 1.427 196 F CB -0.393 38.617 39.000 0.016 0.000 1.079 196 F HN -0.170 nan 8.300 nan 0.000 0.536 197 V N -0.164 119.852 119.914 0.169 0.000 2.515 197 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 197 V C 1.953 178.089 176.094 0.070 0.000 1.058 197 V CA 1.417 63.754 62.300 0.062 0.000 1.064 197 V CB -1.212 30.599 31.823 -0.021 0.000 0.675 197 V HN 0.256 nan 8.190 nan 0.000 0.461 198 A N 0.847 123.722 122.820 0.092 0.000 2.916 198 A HA 0.445 4.765 4.320 -0.000 0.000 0.254 198 A C 0.786 178.421 177.584 0.084 0.000 1.544 198 A CA 0.506 52.593 52.037 0.084 0.000 1.224 198 A CB -0.634 18.408 19.000 0.070 0.000 1.012 198 A HN 0.565 nan 8.150 nan 0.000 0.636 199 S N -1.298 114.458 115.700 0.094 0.000 2.634 199 S HA 0.472 4.941 4.470 -0.000 0.000 0.296 199 S C 0.923 175.558 174.600 0.058 0.000 1.104 199 S CA -0.008 58.248 58.200 0.093 0.000 0.920 199 S CB 1.385 64.670 63.200 0.142 0.000 1.111 199 S HN 0.989 nan 8.310 nan 0.000 0.493 200 V N -1.235 118.707 119.914 0.046 0.000 2.809 200 V HA 0.078 4.198 4.120 -0.000 0.000 0.256 200 V C 1.632 177.736 176.094 0.017 0.000 1.080 200 V CA 1.538 63.854 62.300 0.027 0.000 1.102 200 V CB -1.359 30.476 31.823 0.021 0.000 0.705 200 V HN 0.820 nan 8.190 nan 0.000 0.475 201 E N 1.459 121.669 120.200 0.017 0.000 2.299 201 E HA 0.101 4.450 4.350 -0.000 0.000 0.193 201 E C 1.420 178.017 176.600 -0.004 0.000 0.998 201 E CA 0.658 57.057 56.400 -0.001 0.000 0.851 201 E CB -0.107 29.584 29.700 -0.014 0.000 0.795 201 E HN 0.628 nan 8.360 nan 0.000 0.492 202 S N 1.768 117.474 115.700 0.010 0.000 2.546 202 S HA -0.047 4.423 4.470 -0.000 0.000 0.290 202 S C 0.163 174.763 174.600 0.000 0.000 1.290 202 S CA -0.322 57.881 58.200 0.005 0.000 1.069 202 S CB 0.369 63.580 63.200 0.018 0.000 0.846 202 S HN 0.180 nan 8.310 nan 0.000 0.495 203 D N 3.151 123.549 120.400 -0.003 0.000 2.460 203 D HA 0.129 4.769 4.640 -0.000 0.000 0.229 203 D C 0.838 177.150 176.300 0.020 0.000 1.170 203 D CA -0.388 53.615 54.000 0.005 0.000 0.827 203 D CB -0.597 40.206 40.800 0.005 0.000 0.973 203 D HN 0.376 nan 8.370 nan 0.000 0.496 204 V N -2.210 117.708 119.914 0.007 0.000 3.185 204 V HA 0.154 4.273 4.120 -0.000 0.000 0.305 204 V C 0.833 176.993 176.094 0.110 0.000 1.090 204 V CA -0.776 61.539 62.300 0.025 0.000 1.107 204 V CB 0.663 32.408 31.823 -0.129 0.000 1.061 204 V HN 0.266 nan 8.190 nan 0.000 0.480 205 H N 3.361 122.496 119.070 0.108 0.000 2.897 205 H HA 0.164 4.720 4.556 -0.000 0.000 0.347 205 H C -1.861 173.565 175.328 0.164 0.000 1.068 205 H CA -0.898 55.228 56.048 0.130 0.000 1.426 205 H CB 1.711 31.563 29.762 0.150 0.000 1.410 205 H HN 0.503 nan 8.280 nan 0.000 0.597 206 P HA -0.197 nan 4.420 nan 0.000 0.217 206 P C 1.753 179.196 177.300 0.237 0.000 1.151 206 P CA 0.974 64.096 63.100 0.037 0.000 0.849 206 P CB 0.237 31.874 31.700 -0.104 0.000 0.787 207 V N -1.719 118.481 119.914 0.475 0.000 2.469 207 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 207 V C 2.230 178.478 176.094 0.257 0.000 1.064 207 V CA 1.672 64.156 62.300 0.307 0.000 1.066 207 V CB -1.333 30.643 31.823 0.256 0.000 0.667 207 V HN 0.057 nan 8.190 nan 0.000 0.461 208 Y N 1.101 121.588 120.300 0.311 0.000 2.145 208 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 208 Y C 2.500 178.496 175.900 0.159 0.000 1.145 208 Y CA 1.755 60.041 58.100 0.310 0.000 1.148 208 Y CB -0.235 38.437 38.460 0.353 0.000 0.981 208 Y HN 0.201 nan 8.280 nan 0.000 0.507 209 K N -0.216 120.404 120.400 0.366 0.000 2.057 209 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 209 K C 2.137 178.820 176.600 0.138 0.000 1.049 209 K CA 1.645 58.060 56.287 0.214 0.000 0.931 209 K CB -0.244 32.338 32.500 0.137 0.000 0.714 209 K HN 0.401 nan 8.250 nan 0.000 0.440 210 E N 1.122 121.389 120.200 0.111 0.000 2.077 210 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 210 E C 1.720 178.331 176.600 0.018 0.000 0.989 210 E CA 1.186 57.618 56.400 0.053 0.000 0.800 210 E CB 0.263 29.988 29.700 0.041 0.000 0.746 210 E HN 0.022 nan 8.360 nan 0.000 0.452 211 K N 0.490 120.882 120.400 -0.013 0.000 2.057 211 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 211 K C 2.205 178.789 176.600 -0.027 0.000 1.050 211 K CA 0.895 57.127 56.287 -0.091 0.000 0.935 211 K CB -0.384 31.945 32.500 -0.285 0.000 0.715 211 K HN 0.317 nan 8.250 nan 0.000 0.439 212 I N 0.614 121.217 120.570 0.055 0.000 2.127 212 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 212 I C 2.295 178.440 176.117 0.047 0.000 1.075 212 I CA 1.029 62.378 61.300 0.082 0.000 1.334 212 I CB -0.391 37.700 38.000 0.153 0.000 1.040 212 I HN -0.155 nan 8.210 nan 0.000 0.405 213 V N 0.838 120.780 119.914 0.046 0.000 2.255 213 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 213 V C 2.284 178.386 176.094 0.013 0.000 1.051 213 V CA 1.943 64.261 62.300 0.030 0.000 1.018 213 V CB -0.657 31.185 31.823 0.031 0.000 0.641 213 V HN 0.394 nan 8.190 nan 0.000 0.445 214 K N 0.105 120.506 120.400 0.002 0.000 2.432 214 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 214 K C 0.891 177.482 176.600 -0.015 0.000 1.038 214 K CA 0.490 56.771 56.287 -0.010 0.000 0.986 214 K CB -0.079 32.409 32.500 -0.020 0.000 0.782 214 K HN 0.482 nan 8.250 nan 0.000 0.485 215 A N 1.894 124.705 122.820 -0.015 0.000 2.425 215 A HA 0.197 4.517 4.320 -0.000 0.000 0.249 215 A C 0.479 178.060 177.584 -0.005 0.000 1.084 215 A CA -0.358 51.669 52.037 -0.016 0.000 0.781 215 A CB 0.372 19.362 19.000 -0.016 0.000 1.019 215 A HN 0.256 nan 8.150 nan 0.000 0.490 216 S N 1.811 117.507 115.700 -0.007 0.000 2.681 216 S HA 0.374 4.844 4.470 -0.000 0.000 0.270 216 S C 1.232 175.834 174.600 0.003 0.000 1.209 216 S CA -0.010 58.189 58.200 -0.002 0.000 0.988 216 S CB 0.365 63.562 63.200 -0.005 0.000 1.006 216 S HN 1.150 nan 8.310 nan 0.000 0.558 217 I N -2.217 118.355 120.570 0.005 0.000 2.700 217 I HA -0.000 4.169 4.170 -0.000 0.000 0.261 217 I C 1.842 177.963 176.117 0.007 0.000 1.219 217 I CA 0.980 62.285 61.300 0.008 0.000 1.463 217 I CB -0.414 37.591 38.000 0.007 0.000 1.092 217 I HN 0.517 nan 8.210 nan 0.000 0.452 218 R N 0.705 121.206 120.500 0.002 0.000 2.362 218 R HA 0.112 4.452 4.340 -0.000 0.000 0.227 218 R C 0.192 176.491 176.300 -0.002 0.000 0.905 218 R CA -0.046 56.054 56.100 0.000 0.000 1.067 218 R CB 0.122 30.419 30.300 -0.003 0.000 1.078 218 R HN 0.334 nan 8.270 nan 0.000 0.516 219 D N 1.717 122.115 120.400 -0.003 0.000 2.413 219 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 219 D C 0.231 176.527 176.300 -0.005 0.000 1.171 219 D CA 0.611 54.605 54.000 -0.010 0.000 0.839 219 D CB 0.458 41.245 40.800 -0.021 0.000 0.950 219 D HN 0.203 nan 8.370 nan 0.000 0.499 220 T N -2.390 112.167 114.554 0.006 0.000 2.908 220 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 220 T C -0.051 174.656 174.700 0.013 0.000 1.034 220 T CA -0.847 61.262 62.100 0.015 0.000 1.010 220 T CB 2.412 71.297 68.868 0.028 0.000 1.068 220 T HN -0.108 nan 8.240 nan 0.000 0.481 221 V N -1.152 118.771 119.914 0.015 0.000 3.078 221 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 221 V C -0.904 175.197 176.094 0.011 0.000 1.138 221 V CA -1.152 61.154 62.300 0.011 0.000 1.007 221 V CB 1.773 33.598 31.823 0.004 0.000 1.045 221 V HN 0.854 nan 8.190 nan 0.000 0.432 222 V N 2.724 122.645 119.914 0.011 0.000 2.333 222 V HA 0.585 4.705 4.120 -0.000 0.000 0.274 222 V C 0.694 176.781 176.094 -0.011 0.000 1.028 222 V CA 0.455 62.758 62.300 0.005 0.000 0.851 222 V CB 1.023 32.856 31.823 0.016 0.000 1.000 222 V HN 1.225 nan 8.190 nan 0.000 0.456 223 T N 1.077 115.608 114.554 -0.038 0.000 2.929 223 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 223 T C 0.976 175.600 174.700 -0.125 0.000 1.014 223 T CA 0.225 62.279 62.100 -0.077 0.000 1.051 223 T CB 1.634 70.447 68.868 -0.093 0.000 1.028 223 T HN 1.654 nan 8.240 nan 0.000 0.485 224 G N 0.504 109.187 108.800 -0.194 0.000 2.143 224 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.249 224 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.249 224 G C 1.073 175.804 174.900 -0.282 0.000 0.981 224 G CA 0.406 45.300 45.100 -0.343 0.000 0.665 224 G HN 1.431 nan 8.290 nan 0.000 0.528 225 A N 0.087 122.814 122.820 -0.156 0.000 1.865 225 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 225 A C 2.265 179.776 177.584 -0.121 0.000 1.191 225 A CA 2.256 54.243 52.037 -0.083 0.000 0.623 225 A CB -0.346 18.655 19.000 0.002 0.000 0.826 225 A HN 0.303 nan 8.150 nan 0.000 0.444 226 K N -0.350 119.918 120.400 -0.220 0.000 2.362 226 K HA 0.088 4.407 4.320 -0.000 0.000 0.200 226 K C 1.352 177.823 176.600 -0.215 0.000 1.046 226 K CA 0.636 56.766 56.287 -0.262 0.000 0.952 226 K CB -0.347 31.809 32.500 -0.573 0.000 0.753 226 K HN 0.582 nan 8.250 nan 0.000 0.466 227 L N -0.646 120.432 121.223 -0.242 0.000 2.591 227 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 227 L C 1.180 178.019 176.870 -0.052 0.000 1.133 227 L CA 0.398 55.135 54.840 -0.172 0.000 0.880 227 L CB -0.077 41.825 42.059 -0.262 0.000 1.033 227 L HN 0.250 nan 8.230 nan 0.000 0.450 228 G N 0.918 109.684 108.800 -0.057 0.000 2.179 228 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 228 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 228 G C 0.259 175.236 174.900 0.129 0.000 0.977 228 G CA 0.580 45.706 45.100 0.043 0.000 0.641 228 G HN 0.774 nan 8.290 nan 0.000 0.533 229 H N -1.453 117.655 119.070 0.064 0.000 2.379 229 H HA 0.594 5.149 4.556 -0.000 0.000 0.229 229 H C -2.654 172.785 175.328 0.185 0.000 1.423 229 H CA -1.761 54.380 56.048 0.155 0.000 1.375 229 H CB 0.805 30.675 29.762 0.180 0.000 1.592 229 H HN 0.221 nan 8.280 nan 0.000 0.507 230 P HA 0.217 nan 4.420 nan 0.000 0.264 230 P C -0.357 176.974 177.300 0.052 0.000 1.193 230 P CA 0.255 63.371 63.100 0.027 0.000 0.763 230 P CB 1.164 32.890 31.700 0.043 0.000 0.810 231 A N 3.623 126.416 122.820 -0.044 0.000 2.455 231 A HA 0.538 4.858 4.320 -0.000 0.000 0.300 231 A C -0.362 177.195 177.584 -0.045 0.000 1.040 231 A CA -0.942 51.024 52.037 -0.117 0.000 0.697 231 A CB 1.441 20.262 19.000 -0.298 0.000 1.265 231 A HN 0.539 nan 8.150 nan 0.000 0.407 232 R N 1.623 122.117 120.500 -0.010 0.000 2.221 232 R HA 0.571 4.910 4.340 -0.000 0.000 0.327 232 R C -0.523 175.800 176.300 0.038 0.000 1.033 232 R CA -0.136 55.977 56.100 0.022 0.000 0.887 232 R CB 0.566 30.891 30.300 0.042 0.000 1.057 232 R HN 0.912 nan 8.270 nan 0.000 0.455 233 V N 2.118 122.057 119.914 0.041 0.000 3.126 233 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 233 V C -0.555 175.578 176.094 0.065 0.000 1.138 233 V CA -1.418 60.925 62.300 0.073 0.000 1.034 233 V CB 1.535 33.405 31.823 0.078 0.000 1.075 233 V HN 0.680 nan 8.190 nan 0.000 0.442 234 L N 1.954 123.224 121.223 0.080 0.000 2.490 234 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 234 L C 0.900 177.776 176.870 0.009 0.000 1.201 234 L CA 0.357 55.202 54.840 0.010 0.000 0.869 234 L CB 0.296 42.297 42.059 -0.096 0.000 1.123 234 L HN 0.908 nan 8.230 nan 0.000 0.484 235 R N 3.221 123.713 120.500 -0.013 0.000 2.609 235 R HA 0.173 4.513 4.340 -0.000 0.000 0.271 235 R C -0.571 175.721 176.300 -0.014 0.000 1.403 235 R CA 0.215 56.311 56.100 -0.007 0.000 1.138 235 R CB -0.483 29.811 30.300 -0.010 0.000 1.142 235 R HN 0.867 nan 8.270 nan 0.000 0.559 236 T N 0.401 114.964 114.554 0.015 0.000 2.952 236 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 236 T C -1.861 172.873 174.700 0.057 0.000 1.024 236 T CA -2.157 59.961 62.100 0.030 0.000 1.029 236 T CB 1.836 70.749 68.868 0.074 0.000 1.094 236 T HN 0.131 nan 8.240 nan 0.000 0.515 237 P HA -0.066 nan 4.420 nan 0.000 0.216 237 P C 1.139 178.506 177.300 0.112 0.000 1.150 237 P CA 0.712 63.854 63.100 0.069 0.000 0.843 237 P CB -0.121 31.619 31.700 0.067 0.000 0.787 238 F N 0.710 120.667 119.950 0.012 0.000 2.134 238 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 238 F C 2.151 177.965 175.800 0.023 0.000 1.097 238 F CA 1.392 59.404 58.000 0.020 0.000 1.264 238 F CB -0.958 38.061 39.000 0.031 0.000 1.001 238 F HN -0.136 nan 8.300 nan 0.000 0.479 239 A N 0.620 123.399 122.820 -0.067 0.000 1.902 239 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 239 A C 2.367 179.866 177.584 -0.142 0.000 1.181 239 A CA 1.676 53.621 52.037 -0.153 0.000 0.623 239 A CB -0.708 18.285 19.000 -0.010 0.000 0.818 239 A HN 0.448 nan 8.150 nan 0.000 0.443 240 R N -0.405 120.054 120.500 -0.069 0.000 2.092 240 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 240 R C 2.197 178.461 176.300 -0.060 0.000 1.119 240 R CA 1.452 57.526 56.100 -0.044 0.000 0.970 240 R CB -0.212 30.080 30.300 -0.014 0.000 0.864 240 R HN 0.492 nan 8.270 nan 0.000 0.440 241 K N 0.570 120.916 120.400 -0.090 0.000 2.026 241 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 241 K C 2.093 178.608 176.600 -0.141 0.000 1.048 241 K CA 1.272 57.506 56.287 -0.088 0.000 0.929 241 K CB -0.140 32.325 32.500 -0.058 0.000 0.713 241 K HN 0.137 nan 8.250 nan 0.000 0.439 242 I N 1.421 121.818 120.570 -0.289 0.000 2.208 242 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 242 I C 2.574 178.611 176.117 -0.134 0.000 1.097 242 I CA 1.371 62.510 61.300 -0.268 0.000 1.363 242 I CB -0.273 37.481 38.000 -0.409 0.000 1.051 242 I HN 0.278 nan 8.210 nan 0.000 0.413 243 Q N 0.376 120.126 119.800 -0.083 0.000 1.985 243 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 243 Q C 1.181 177.270 176.000 0.147 0.000 0.996 243 Q CA 1.521 57.345 55.803 0.035 0.000 0.851 243 Q CB -0.190 28.577 28.738 0.048 0.000 0.921 243 Q HN 0.423 nan 8.270 nan 0.000 0.418 247 F N 1.835 121.767 119.950 -0.030 0.000 2.419 247 F HA 0.271 4.798 4.527 -0.000 0.000 0.283 247 F C 3.028 178.819 175.800 -0.016 0.000 1.044 247 F CA 1.158 59.145 58.000 -0.022 0.000 1.376 247 F CB -0.229 38.758 39.000 -0.022 0.000 1.131 247 F HN 0.182 nan 8.300 nan 0.000 0.585 248 E N 0.140 120.439 120.200 0.165 0.000 2.150 248 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 248 E C 0.601 177.227 176.600 0.044 0.000 0.985 248 E CA 1.560 58.011 56.400 0.086 0.000 0.814 248 E CB -0.376 29.364 29.700 0.066 0.000 0.752 248 E HN 0.242 nan 8.360 nan 0.000 0.466 249 N N -0.299 118.412 118.700 0.019 0.000 2.976 249 N HA 0.202 4.942 4.740 -0.000 0.000 0.220 249 N C -3.205 172.290 175.510 -0.024 0.000 1.428 249 N CA -1.570 51.481 53.050 0.001 0.000 0.748 249 N CB 1.219 39.711 38.487 0.009 0.000 1.484 249 N HN -0.059 nan 8.380 nan 0.000 0.578 253 A N 1.013 123.825 122.820 -0.015 0.000 1.865 253 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 253 A C 1.840 179.425 177.584 0.002 0.000 1.191 253 A CA 2.131 54.147 52.037 -0.034 0.000 0.623 253 A CB -0.717 18.233 19.000 -0.083 0.000 0.826 253 A HN 0.437 nan 8.150 nan 0.000 0.444 254 E N 0.776 120.987 120.200 0.017 0.000 2.130 254 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 254 E C 1.224 177.864 176.600 0.067 0.000 0.998 254 E CA 1.265 57.703 56.400 0.063 0.000 0.806 254 E CB -0.235 29.501 29.700 0.061 0.000 0.738 254 E HN 0.699 nan 8.360 nan 0.000 0.459 258 V N 2.059 122.034 119.914 0.101 0.000 2.450 258 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 258 V C 1.487 177.607 176.094 0.043 0.000 1.019 258 V CA 1.726 64.070 62.300 0.073 0.000 1.062 258 V CB 0.371 32.230 31.823 0.061 0.000 0.979 258 V HN 0.623 nan 8.190 nan 0.000 0.477 259 G N 4.312 113.129 108.800 0.028 0.000 2.179 259 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 259 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 259 G C 1.127 175.960 174.900 -0.112 0.000 0.977 259 G CA 0.966 46.039 45.100 -0.044 0.000 0.641 259 G HN 1.079 nan 8.290 nan 0.000 0.533 260 S N -0.611 115.061 115.700 -0.047 0.000 2.387 260 S HA 0.135 4.604 4.470 -0.000 0.000 0.226 260 S C 2.212 176.717 174.600 -0.159 0.000 1.026 260 S CA 1.534 59.691 58.200 -0.071 0.000 0.972 260 S CB -0.112 63.152 63.200 0.107 0.000 0.814 260 S HN 0.947 nan 8.310 nan 0.000 0.477 261 L N 2.128 123.281 121.223 -0.117 0.000 2.093 261 L HA 0.168 4.508 4.340 -0.000 0.000 0.208 261 L C 2.625 179.272 176.870 -0.370 0.000 1.085 261 L CA 1.663 56.421 54.840 -0.136 0.000 0.755 261 L CB -1.058 41.040 42.059 0.065 0.000 0.904 261 L HN 0.364 nan 8.230 nan 0.000 0.435 262 R N -0.781 119.331 120.500 -0.647 0.000 2.073 262 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 262 R C 2.381 178.342 176.300 -0.565 0.000 1.120 262 R CA 0.912 56.404 56.100 -1.015 0.000 0.967 262 R CB -0.101 29.368 30.300 -1.386 0.000 0.862 262 R HN 0.323 nan 8.270 nan 0.000 0.436 263 R N -0.006 120.241 120.500 -0.422 0.000 2.127 263 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 263 R C 2.221 178.299 176.300 -0.369 0.000 1.134 263 R CA 1.379 57.278 56.100 -0.335 0.000 0.975 263 R CB -0.245 29.883 30.300 -0.286 0.000 0.865 263 R HN 0.250 nan 8.270 nan 0.000 0.447 264 A N 0.511 123.032 122.820 -0.498 0.000 1.832 264 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 264 A C 2.340 179.748 177.584 -0.293 0.000 1.204 264 A CA 1.189 52.735 52.037 -0.818 0.000 0.606 264 A CB -0.690 17.410 19.000 -1.500 0.000 0.849 264 A HN 0.096 nan 8.150 nan 0.000 0.445 265 V N -0.455 119.396 119.914 -0.105 0.000 2.295 265 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 265 V C 2.531 178.665 176.094 0.067 0.000 1.049 265 V CA 2.136 64.496 62.300 0.100 0.000 1.024 265 V CB -0.474 31.392 31.823 0.073 0.000 0.648 265 V HN 0.359 nan 8.190 nan 0.000 0.447 266 V N -0.546 119.328 119.914 -0.066 0.000 2.599 266 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 266 V C 1.963 178.064 176.094 0.011 0.000 1.046 266 V CA 1.490 63.782 62.300 -0.012 0.000 1.065 266 V CB -0.298 31.467 31.823 -0.096 0.000 0.703 266 V HN 0.609 nan 8.190 nan 0.000 0.464 267 E N -0.228 119.896 120.200 -0.127 0.000 2.489 267 E HA 0.276 4.626 4.350 -0.000 0.000 0.204 267 E C 1.454 177.749 176.600 -0.508 0.000 1.006 267 E CA 0.516 56.796 56.400 -0.200 0.000 0.936 267 E CB 0.691 30.291 29.700 -0.168 0.000 1.002 267 E HN 0.536 nan 8.360 nan 0.000 0.488 268 G N 2.963 111.476 108.800 -0.477 0.000 2.249 268 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 268 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 268 G C -0.252 174.581 174.900 -0.111 0.000 1.036 268 G CA 0.520 45.385 45.100 -0.392 0.000 0.824 268 G HN 0.271 nan 8.290 nan 0.000 0.504 269 D N -0.039 120.286 120.400 -0.124 0.000 2.344 269 D HA 0.286 4.926 4.640 -0.000 0.000 0.253 269 D C 1.721 178.061 176.300 0.065 0.000 1.255 269 D CA -0.318 53.627 54.000 -0.090 0.000 0.894 269 D CB 0.321 41.007 40.800 -0.190 0.000 1.067 269 D HN 0.250 nan 8.370 nan 0.000 0.492 270 L N 2.555 123.830 121.223 0.086 0.000 2.270 270 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 270 L C 2.177 179.059 176.870 0.021 0.000 1.104 270 L CA 0.360 55.266 54.840 0.110 0.000 0.804 270 L CB 0.131 42.175 42.059 -0.024 0.000 0.937 270 L HN 0.227 nan 8.230 nan 0.000 0.450 271 E N -0.736 119.416 120.200 -0.080 0.000 2.371 271 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 271 E C 1.474 177.796 176.600 -0.464 0.000 1.012 271 E CA 0.384 56.703 56.400 -0.134 0.000 0.860 271 E CB 0.074 29.716 29.700 -0.095 0.000 0.811 271 E HN 0.355 nan 8.360 nan 0.000 0.502 272 R N -1.031 119.078 120.500 -0.651 0.000 2.519 272 R HA 0.268 4.608 4.340 -0.000 0.000 0.375 272 R C 0.554 176.289 176.300 -0.941 0.000 0.926 272 R CA 0.372 55.768 56.100 -1.173 0.000 1.166 272 R CB 1.338 31.295 30.300 -0.573 0.000 1.626 272 R HN 0.249 nan 8.270 nan 0.000 0.529 273 G N -0.017 108.491 108.800 -0.487 0.000 2.441 273 G HA2 0.432 4.392 3.960 -0.000 0.000 0.334 273 G HA3 0.432 4.392 3.960 -0.000 0.000 0.334 273 G C -0.744 174.151 174.900 -0.008 0.000 1.161 273 G CA -0.149 44.774 45.100 -0.295 0.000 0.935 273 G HN -0.060 nan 8.290 nan 0.000 0.488 274 S N 0.485 116.135 115.700 -0.083 0.000 2.461 274 S HA 0.527 4.997 4.470 -0.000 0.000 0.322 274 S C -0.679 173.840 174.600 -0.135 0.000 1.063 274 S CA -0.376 57.853 58.200 0.048 0.000 1.120 274 S CB 0.215 63.467 63.200 0.086 0.000 0.968 274 S HN 0.356 nan 8.310 nan 0.000 0.467 278 G N 1.760 110.625 108.800 0.108 0.000 2.634 278 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 278 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 278 G C 0.478 175.416 174.900 0.063 0.000 1.205 278 G CA -0.187 44.960 45.100 0.079 0.000 0.884 278 G HN 0.797 nan 8.290 nan 0.000 0.549 279 Q N -0.334 119.496 119.800 0.051 0.000 2.364 279 Q HA -0.132 4.207 4.340 -0.000 0.000 0.207 279 Q C 2.761 178.783 176.000 0.036 0.000 0.970 279 Q CA 1.265 57.092 55.803 0.040 0.000 0.888 279 Q CB -0.066 28.693 28.738 0.036 0.000 0.951 279 Q HN 0.698 nan 8.270 nan 0.000 0.469 280 S N 0.407 116.131 115.700 0.040 0.000 2.440 280 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 280 S C 2.082 176.699 174.600 0.029 0.000 1.010 280 S CA 0.777 58.996 58.200 0.030 0.000 0.972 280 S CB -0.282 62.933 63.200 0.024 0.000 0.774 280 S HN 0.406 nan 8.310 nan 0.000 0.501 281 A N 2.022 124.866 122.820 0.040 0.000 1.958 281 A HA 0.015 4.335 4.320 -0.000 0.000 0.221 281 A C 2.344 179.944 177.584 0.026 0.000 1.178 281 A CA 1.762 53.823 52.037 0.041 0.000 0.642 281 A CB -1.745 17.284 19.000 0.048 0.000 0.816 281 A HN 0.728 nan 8.150 nan 0.000 0.453 282 G N -1.224 107.588 108.800 0.020 0.000 2.679 282 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 282 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 282 G C 1.177 176.084 174.900 0.012 0.000 1.137 282 G CA 0.633 45.741 45.100 0.013 0.000 0.787 282 G HN 0.464 nan 8.290 nan 0.000 0.534 283 L N 0.066 121.297 121.223 0.013 0.000 2.607 283 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 283 L C 0.129 177.003 176.870 0.006 0.000 1.123 283 L CA -0.026 54.820 54.840 0.010 0.000 0.890 283 L CB 0.304 42.369 42.059 0.010 0.000 1.103 283 L HN 0.071 nan 8.230 nan 0.000 0.468 284 I N -0.064 120.512 120.570 0.009 0.000 2.362 284 I HA 0.182 4.351 4.170 -0.000 0.000 0.289 284 I C -0.134 175.991 176.117 0.014 0.000 0.994 284 I CA -0.103 61.203 61.300 0.010 0.000 1.158 284 I CB 1.663 39.672 38.000 0.015 0.000 1.315 284 I HN -0.049 nan 8.210 nan 0.000 0.451 285 D N 4.262 124.669 120.400 0.012 0.000 2.500 285 D HA 0.084 4.724 4.640 -0.000 0.000 0.217 285 D C 0.224 176.533 176.300 0.015 0.000 1.159 285 D CA 0.373 54.380 54.000 0.012 0.000 0.828 285 D CB 0.831 41.636 40.800 0.008 0.000 1.039 285 D HN 0.608 nan 8.370 nan 0.000 0.512 286 E N 0.154 120.365 120.200 0.018 0.000 2.454 286 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 286 E C -1.148 175.468 176.600 0.027 0.000 1.029 286 E CA -0.755 55.657 56.400 0.020 0.000 0.831 286 E CB 1.319 31.029 29.700 0.016 0.000 1.405 286 E HN -0.137 nan 8.360 nan 0.000 0.463 287 I N 0.902 121.490 120.570 0.030 0.000 2.378 287 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 287 I C -0.023 176.114 176.117 0.034 0.000 0.992 287 I CA -0.557 60.766 61.300 0.038 0.000 1.154 287 I CB 1.313 39.337 38.000 0.040 0.000 1.315 287 I HN 0.282 nan 8.210 nan 0.000 0.448 288 K N 6.096 126.520 120.400 0.041 0.000 2.395 288 K HA 0.621 4.941 4.320 -0.000 0.000 0.245 288 K C -2.776 173.855 176.600 0.051 0.000 1.017 288 K CA -2.008 54.302 56.287 0.038 0.000 0.852 288 K CB 1.335 33.855 32.500 0.034 0.000 1.311 288 K HN 0.140 nan 8.250 nan 0.000 0.452 289 P HA -0.004 nan 4.420 nan 0.000 0.271 289 P C 0.848 178.193 177.300 0.074 0.000 1.218 289 P CA -0.293 62.836 63.100 0.047 0.000 0.780 289 P CB 0.604 32.323 31.700 0.031 0.000 0.901 290 V N 3.146 123.110 119.914 0.084 0.000 2.324 290 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 290 V C 2.370 178.529 176.094 0.108 0.000 1.060 290 V CA 1.977 64.355 62.300 0.129 0.000 1.042 290 V CB -0.913 30.916 31.823 0.009 0.000 0.650 290 V HN 0.715 nan 8.190 nan 0.000 0.450 291 K N -0.853 119.579 120.400 0.054 0.000 2.103 291 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 291 K C 2.276 178.898 176.600 0.035 0.000 1.048 291 K CA 1.474 57.786 56.287 0.042 0.000 0.930 291 K CB -0.066 32.452 32.500 0.030 0.000 0.716 291 K HN 0.401 nan 8.250 nan 0.000 0.444 292 Q N 0.455 120.278 119.800 0.039 0.000 2.123 292 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 292 Q C 2.170 178.186 176.000 0.026 0.000 0.966 292 Q CA 0.938 56.756 55.803 0.026 0.000 0.845 292 Q CB -0.081 28.671 28.738 0.024 0.000 0.907 292 Q HN 0.404 nan 8.270 nan 0.000 0.439 293 I N 0.509 121.113 120.570 0.056 0.000 2.163 293 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 293 I C 2.243 178.372 176.117 0.020 0.000 1.085 293 I CA 1.177 62.504 61.300 0.045 0.000 1.347 293 I CB -0.292 37.765 38.000 0.096 0.000 1.044 293 I HN 0.139 nan 8.210 nan 0.000 0.408 294 I N 0.331 120.929 120.570 0.047 0.000 2.179 294 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 294 I C 2.478 178.520 176.117 -0.124 0.000 1.088 294 I CA 1.520 62.797 61.300 -0.038 0.000 1.357 294 I CB -0.426 37.541 38.000 -0.055 0.000 1.051 294 I HN 0.247 nan 8.210 nan 0.000 0.409 295 E N 0.745 120.891 120.200 -0.090 0.000 2.085 295 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 295 E C 1.751 178.321 176.600 -0.049 0.000 0.994 295 E CA 1.488 57.841 56.400 -0.078 0.000 0.801 295 E CB -0.096 29.583 29.700 -0.034 0.000 0.743 295 E HN 0.451 nan 8.360 nan 0.000 0.453 296 D N 0.621 121.004 120.400 -0.030 0.000 2.097 296 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 296 D C 1.992 178.280 176.300 -0.019 0.000 0.989 296 D CA 0.854 54.844 54.000 -0.017 0.000 0.827 296 D CB -0.232 40.562 40.800 -0.011 0.000 0.966 296 D HN 0.170 nan 8.370 nan 0.000 0.456 297 I N 0.532 121.081 120.570 -0.036 0.000 2.163 297 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 297 I C 2.389 178.492 176.117 -0.023 0.000 1.085 297 I CA 0.799 62.078 61.300 -0.035 0.000 1.347 297 I CB -0.151 37.810 38.000 -0.066 0.000 1.044 297 I HN -0.009 nan 8.210 nan 0.000 0.408 298 L N 0.174 121.355 121.223 -0.071 0.000 2.083 298 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 298 L C 2.825 179.722 176.870 0.045 0.000 1.083 298 L CA 1.235 56.041 54.840 -0.057 0.000 0.752 298 L CB -0.716 41.267 42.059 -0.126 0.000 0.899 298 L HN 0.138 nan 8.230 nan 0.000 0.433 299 K N 0.292 120.704 120.400 0.020 0.000 2.026 299 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 299 K C 1.944 178.570 176.600 0.044 0.000 1.048 299 K CA 1.806 58.111 56.287 0.031 0.000 0.929 299 K CB -0.226 32.280 32.500 0.011 0.000 0.713 299 K HN 0.491 nan 8.250 nan 0.000 0.439 300 E N -1.463 118.762 120.200 0.041 0.000 2.150 300 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 300 E C 1.875 178.501 176.600 0.044 0.000 0.985 300 E CA 1.220 57.639 56.400 0.031 0.000 0.814 300 E CB -0.245 29.467 29.700 0.021 0.000 0.752 300 E HN 0.555 nan 8.360 nan 0.000 0.466 301 F N 1.799 121.701 119.950 -0.080 0.000 2.075 301 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 301 F C 2.258 178.009 175.800 -0.082 0.000 1.113 301 F CA 1.800 59.734 58.000 -0.110 0.000 1.218 301 F CB -0.110 38.784 39.000 -0.175 0.000 0.984 301 F HN -0.172 nan 8.300 nan 0.000 0.472 302 K N 0.347 120.812 120.400 0.108 0.000 2.032 302 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 302 K C 2.002 178.550 176.600 -0.086 0.000 1.048 302 K CA 2.201 58.492 56.287 0.007 0.000 0.927 302 K CB -0.287 32.260 32.500 0.079 0.000 0.712 302 K HN 0.425 nan 8.250 nan 0.000 0.441 303 E N -0.541 119.627 120.200 -0.053 0.000 2.077 303 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 303 E C 1.959 178.504 176.600 -0.092 0.000 0.989 303 E CA 1.781 58.146 56.400 -0.058 0.000 0.800 303 E CB -0.041 29.639 29.700 -0.032 0.000 0.746 303 E HN 0.361 nan 8.360 nan 0.000 0.452 304 T N 0.760 115.238 114.554 -0.126 0.000 2.708 304 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 304 T C 2.118 176.714 174.700 -0.174 0.000 1.037 304 T CA 1.142 63.160 62.100 -0.136 0.000 1.146 304 T CB -0.256 68.523 68.868 -0.149 0.000 0.865 304 T HN -0.022 nan 8.240 nan 0.000 0.435 305 V N 1.582 121.318 119.914 -0.297 0.000 2.343 305 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 305 V C 2.480 178.493 176.094 -0.134 0.000 1.051 305 V CA 1.701 63.847 62.300 -0.256 0.000 1.036 305 V CB -0.639 30.965 31.823 -0.366 0.000 0.654 305 V HN 0.551 nan 8.190 nan 0.000 0.451 306 E N -0.100 120.029 120.200 -0.118 0.000 2.077 306 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 306 E C 2.437 178.985 176.600 -0.086 0.000 0.989 306 E CA 1.521 57.872 56.400 -0.081 0.000 0.800 306 E CB -0.178 29.483 29.700 -0.066 0.000 0.746 306 E HN 0.435 nan 8.360 nan 0.000 0.452 307 K N 0.922 121.267 120.400 -0.092 0.000 2.057 307 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 307 K C 2.061 178.586 176.600 -0.125 0.000 1.050 307 K CA 0.723 56.940 56.287 -0.117 0.000 0.935 307 K CB -0.644 31.807 32.500 -0.082 0.000 0.715 307 K HN 0.183 nan 8.250 nan 0.000 0.439 308 L N 0.084 121.293 121.223 -0.023 0.000 2.083 308 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 308 L C 2.971 179.873 176.870 0.053 0.000 1.083 308 L CA 1.782 56.680 54.840 0.097 0.000 0.752 308 L CB -0.459 41.643 42.059 0.071 0.000 0.899 308 L HN 0.267 nan 8.230 nan 0.000 0.433 309 R N -0.071 120.418 120.500 -0.018 0.000 2.117 309 R HA -0.167 4.172 4.340 -0.000 0.000 0.243 309 R C 2.343 178.619 176.300 -0.041 0.000 1.143 309 R CA 1.315 57.404 56.100 -0.019 0.000 0.968 309 R CB -0.683 29.597 30.300 -0.033 0.000 0.863 309 R HN 0.471 nan 8.270 nan 0.000 0.444 310 G N -0.462 108.262 108.800 -0.127 0.000 2.450 310 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 310 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 310 G C 0.827 175.618 174.900 -0.183 0.000 1.130 310 G CA 0.815 45.794 45.100 -0.203 0.000 0.760 310 G HN 0.328 nan 8.290 nan 0.000 0.557 311 Y N 0.617 120.911 120.300 -0.010 0.000 2.395 311 Y HA 0.136 4.686 4.550 -0.000 0.000 0.293 311 Y C 2.416 178.314 175.900 -0.003 0.000 1.123 311 Y CA 0.326 58.423 58.100 -0.005 0.000 1.227 311 Y CB -0.126 38.332 38.460 -0.004 0.000 1.012 311 Y HN 0.364 nan 8.280 nan 0.000 0.552 312 I N -2.120 118.528 120.570 0.130 0.000 3.864 312 I HA 0.260 4.429 4.170 -0.000 0.000 0.326 312 I C -0.014 176.129 176.117 0.044 0.000 1.444 312 I CA -0.156 61.191 61.300 0.078 0.000 1.195 312 I CB -0.150 37.887 38.000 0.062 0.000 1.124 312 I HN -0.147 nan 8.210 nan 0.000 0.407 313 E N 0.000 120.221 120.200 0.035 0.000 2.725 313 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 313 E CA 0.000 56.410 56.400 0.016 0.000 0.976 313 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440