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 1mze_1_A DATA FIRST_RESID 13 DATA SEQUENCE SGEPREEAGA LGPAWDESQL RSYSFPTRPI PRLSQSDPRA EELIENEEPV DATA SEQUENCE VLTDTNLVYP ALKWDLEYLQ ENIGNGDFSV YSASTHKFLY YDEKKMANFQ DATA SEQUENCE NFKPRSNREE MKFHEFVEKL QDIQQRGGEE RLYLQQTLND TVGRKIVMDF DATA SEQUENCE LGFNWNWINK QQGKRGWGQL TSNLLLIGME GNVTPAHYDE QQNFFAQIKG DATA SEQUENCE YKRCILFPPD QFECLYPYPV HHPCDRQSQV DFDNPDYERF PNFQNVVGYE DATA SEQUENCE TVVGPGDVLY IPMYWWHHIE SLLNGGITIT VNFWYKGAPT PXXIEYPLKA DATA SEQUENCE HQKVAIMRNI EKMLGEALGN PQEVGPLLNT MIKGRYN 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.734 174.600 0.224 0.000 1.055 13 S CA 0.000 58.303 58.200 0.171 0.000 1.107 13 S CB 0.000 63.308 63.200 0.180 0.000 0.593 14 G N 1.534 110.438 108.800 0.174 0.000 2.782 14 G HA2 -0.169 3.793 3.960 0.004 0.000 0.228 14 G HA3 -0.169 3.793 3.960 0.004 0.000 0.228 14 G C -0.935 174.042 174.900 0.129 0.000 1.372 14 G CA -0.115 45.070 45.100 0.141 0.000 0.862 14 G HN 0.592 nan 8.290 nan 0.000 0.547 15 E N 1.952 122.173 120.200 0.035 0.000 2.324 15 E HA 0.335 4.688 4.350 0.004 0.000 0.271 15 E C -1.733 174.734 176.600 -0.222 0.000 1.028 15 E CA -0.855 55.500 56.400 -0.075 0.000 0.890 15 E CB 0.508 30.163 29.700 -0.075 0.000 1.004 15 E HN 0.485 nan 8.360 nan 0.000 0.431 16 P HA -0.092 nan 4.420 nan 0.000 0.262 16 P C -0.507 176.367 177.300 -0.710 0.000 1.182 16 P CA 0.447 62.757 63.100 -1.317 0.000 0.761 16 P CB 0.541 31.244 31.700 -1.662 0.000 0.795 17 R N 1.980 122.151 120.500 -0.548 0.000 2.643 17 R HA 0.162 4.505 4.340 0.004 0.000 0.270 17 R C 0.664 176.853 176.300 -0.185 0.000 1.061 17 R CA -0.258 55.732 56.100 -0.182 0.000 1.107 17 R CB 0.406 30.730 30.300 0.039 0.000 0.999 17 R HN 0.477 nan 8.270 nan 0.000 0.460 18 E N 2.401 122.541 120.200 -0.100 0.000 2.227 18 E HA 0.081 4.433 4.350 0.004 0.000 0.282 18 E C -0.343 176.248 176.600 -0.016 0.000 1.015 18 E CA -0.214 56.141 56.400 -0.075 0.000 0.823 18 E CB 1.242 30.905 29.700 -0.062 0.000 1.081 18 E HN 0.413 nan 8.360 nan 0.000 0.396 19 E N 0.782 120.984 120.200 0.002 0.000 2.373 19 E HA 0.336 4.688 4.350 0.004 0.000 0.263 19 E C -0.214 176.402 176.600 0.025 0.000 1.073 19 E CA -0.488 55.937 56.400 0.042 0.000 0.894 19 E CB 1.117 30.859 29.700 0.071 0.000 1.008 19 E HN 0.526 nan 8.360 nan 0.000 0.420 20 A N 1.273 124.112 122.820 0.032 0.000 2.507 20 A HA 0.345 4.668 4.320 0.004 0.000 0.235 20 A C 1.112 178.706 177.584 0.016 0.000 1.070 20 A CA 0.682 52.731 52.037 0.020 0.000 0.768 20 A CB -0.326 18.686 19.000 0.021 0.000 1.011 20 A HN 0.844 nan 8.150 nan 0.000 0.502 21 G N -0.120 108.686 108.800 0.010 0.000 2.176 21 G HA2 0.163 4.125 3.960 0.004 0.000 0.252 21 G HA3 0.163 4.125 3.960 0.004 0.000 0.252 21 G C 1.009 175.912 174.900 0.006 0.000 1.024 21 G CA 1.044 46.149 45.100 0.008 0.000 0.755 21 G HN 2.688 nan 8.290 nan 0.000 0.507 22 A N -2.186 120.634 122.820 0.001 0.000 2.745 22 A HA -0.209 4.113 4.320 0.004 0.000 0.296 22 A C 1.527 179.110 177.584 -0.001 0.000 1.500 22 A CA 1.800 53.834 52.037 -0.004 0.000 0.766 22 A CB -1.685 17.312 19.000 -0.005 0.000 1.030 22 A HN 1.417 nan 8.150 nan 0.000 0.489 23 L N -0.955 120.271 121.223 0.005 0.000 2.554 23 L HA 0.397 4.739 4.340 0.004 0.000 0.226 23 L C 1.561 178.433 176.870 0.002 0.000 1.137 23 L CA 0.774 55.621 54.840 0.011 0.000 0.863 23 L CB -0.403 41.673 42.059 0.027 0.000 0.985 23 L HN 1.558 nan 8.230 nan 0.000 0.451 24 G N -0.179 108.613 108.800 -0.014 0.000 2.631 24 G HA2 -0.154 3.808 3.960 0.004 0.000 0.504 24 G HA3 -0.154 3.808 3.960 0.004 0.000 0.504 24 G C -2.869 171.994 174.900 -0.062 0.000 1.306 24 G CA -1.226 43.852 45.100 -0.036 0.000 0.897 24 G HN -0.076 nan 8.290 nan 0.000 0.520 25 P HA 0.403 nan 4.420 nan 0.000 0.265 25 P C 0.957 178.148 177.300 -0.180 0.000 1.193 25 P CA 0.843 63.823 63.100 -0.200 0.000 0.765 25 P CB 0.935 32.491 31.700 -0.241 0.000 0.823 26 A N 3.493 126.169 122.820 -0.240 0.000 1.933 26 A HA 0.001 4.324 4.320 0.004 0.000 0.218 26 A C 0.398 177.881 177.584 -0.168 0.000 1.175 26 A CA 1.347 53.278 52.037 -0.176 0.000 0.628 26 A CB -0.884 18.037 19.000 -0.133 0.000 0.814 26 A HN 0.777 nan 8.150 nan 0.000 0.444 27 W N -1.483 119.638 121.300 -0.298 0.000 3.005 27 W HA 0.557 5.219 4.660 0.003 0.000 0.343 27 W C -1.885 174.564 176.519 -0.116 0.000 1.243 27 W CA -0.611 56.604 57.345 -0.216 0.000 1.186 27 W CB 0.045 29.340 29.460 -0.275 0.000 1.453 27 W HN 0.156 nan 8.180 nan 0.000 0.575 28 D N -1.066 119.374 120.400 0.066 0.000 2.547 28 D HA 0.278 4.920 4.640 0.004 0.000 0.231 28 D C 1.018 177.436 176.300 0.197 0.000 1.099 28 D CA -0.319 53.663 54.000 -0.029 0.000 0.901 28 D CB 2.081 42.857 40.800 -0.041 0.000 1.478 28 D HN 0.698 nan 8.370 nan 0.000 0.471 29 E N 0.550 120.824 120.200 0.123 0.000 2.136 29 E HA -0.377 3.975 4.350 0.004 0.000 0.202 29 E C 1.533 178.199 176.600 0.109 0.000 1.019 29 E CA 1.913 58.401 56.400 0.147 0.000 0.819 29 E CB -0.478 29.266 29.700 0.074 0.000 0.739 29 E HN 0.428 nan 8.360 nan 0.000 0.458 30 S N 0.352 116.095 115.700 0.072 0.000 2.493 30 S HA -0.224 4.249 4.470 0.004 0.000 0.243 30 S C 1.822 176.456 174.600 0.057 0.000 0.991 30 S CA 1.374 59.602 58.200 0.047 0.000 0.957 30 S CB -0.263 62.956 63.200 0.031 0.000 0.756 30 S HN 0.449 nan 8.310 nan 0.000 0.521 31 Q N 0.061 119.921 119.800 0.100 0.000 2.398 31 Q HA 0.325 4.667 4.340 0.004 0.000 0.204 31 Q C 0.021 176.064 176.000 0.072 0.000 0.932 31 Q CA 0.153 56.012 55.803 0.094 0.000 0.916 31 Q CB 0.067 28.889 28.738 0.140 0.000 1.024 31 Q HN 0.564 nan 8.270 nan 0.000 0.504 32 L N 1.731 123.000 121.223 0.078 0.000 2.326 32 L HA 0.309 4.651 4.340 0.004 0.000 0.278 32 L C 0.252 177.116 176.870 -0.010 0.000 1.092 32 L CA -0.444 54.429 54.840 0.055 0.000 0.810 32 L CB 0.849 42.958 42.059 0.082 0.000 1.153 32 L HN 0.008 nan 8.230 nan 0.000 0.439 33 R N 1.191 121.665 120.500 -0.043 0.000 2.582 33 R HA 0.289 4.632 4.340 0.004 0.000 0.271 33 R C -0.335 175.690 176.300 -0.458 0.000 1.078 33 R CA -0.401 55.559 56.100 -0.234 0.000 1.127 33 R CB 0.872 31.029 30.300 -0.239 0.000 1.038 33 R HN 0.547 nan 8.270 nan 0.000 0.500 34 S N 1.304 116.705 115.700 -0.498 0.000 2.480 34 S HA 0.385 4.858 4.470 0.004 0.000 0.286 34 S C -1.100 173.103 174.600 -0.661 0.000 1.180 34 S CA -0.460 57.477 58.200 -0.440 0.000 1.075 34 S CB 0.446 63.520 63.200 -0.211 0.000 0.996 34 S HN 0.285 nan 8.310 nan 0.000 0.487 35 Y N 0.383 120.583 120.300 -0.166 0.000 2.630 35 Y HA 0.347 4.900 4.550 0.004 0.000 0.337 35 Y C 1.447 177.134 175.900 -0.355 0.000 1.051 35 Y CA -1.324 56.596 58.100 -0.300 0.000 1.121 35 Y CB 1.173 39.232 38.460 -0.668 0.000 1.299 35 Y HN 0.641 nan 8.280 nan 0.000 0.498 36 S N -0.190 115.479 115.700 -0.051 0.000 2.593 36 S HA 0.134 4.607 4.470 0.004 0.000 0.217 36 S C -0.152 174.422 174.600 -0.043 0.000 0.966 36 S CA -0.081 58.134 58.200 0.025 0.000 0.914 36 S CB -0.936 62.424 63.200 0.267 0.000 0.776 36 S HN 0.395 nan 8.310 nan 0.000 0.523 37 F N 0.958 120.906 119.950 -0.003 0.000 2.575 37 F HA 0.919 5.448 4.527 0.004 0.000 0.330 37 F C -2.801 172.987 175.800 -0.019 0.000 1.056 37 F CA -3.086 54.858 58.000 -0.092 0.000 0.964 37 F CB -0.034 38.822 39.000 -0.239 0.000 1.258 37 F HN -0.206 nan 8.300 nan 0.000 0.484 38 P HA 0.472 nan 4.420 nan 0.000 0.281 38 P C -1.183 176.224 177.300 0.178 0.000 1.264 38 P CA -0.329 62.832 63.100 0.103 0.000 0.824 38 P CB 1.926 33.649 31.700 0.039 0.000 1.092 39 T N -1.273 113.335 114.554 0.090 0.000 2.894 39 T HA 0.630 4.983 4.350 0.004 0.000 0.309 39 T C -0.443 174.255 174.700 -0.003 0.000 1.208 39 T CA -0.963 61.164 62.100 0.045 0.000 1.016 39 T CB 1.895 70.834 68.868 0.119 0.000 1.192 39 T HN 0.249 nan 8.240 nan 0.000 0.491 40 R N 1.251 121.713 120.500 -0.063 0.000 2.854 40 R HA 0.686 5.029 4.340 0.004 0.000 0.271 40 R C -2.797 173.554 176.300 0.086 0.000 0.996 40 R CA -2.576 53.521 56.100 -0.005 0.000 0.961 40 R CB 1.429 31.701 30.300 -0.047 0.000 1.182 40 R HN 0.584 nan 8.270 nan 0.000 0.479 41 P HA 0.196 nan 4.420 nan 0.000 0.271 41 P C -0.201 177.219 177.300 0.200 0.000 1.216 41 P CA -0.052 63.139 63.100 0.152 0.000 0.776 41 P CB 0.708 32.481 31.700 0.122 0.000 0.881 42 I N 4.679 125.348 120.570 0.165 0.000 2.428 42 I HA 0.203 4.375 4.170 0.004 0.000 0.289 42 I C -1.809 174.359 176.117 0.085 0.000 1.019 42 I CA -2.396 58.975 61.300 0.118 0.000 1.351 42 I CB 0.562 38.597 38.000 0.058 0.000 1.412 42 I HN 0.193 nan 8.210 nan 0.000 0.513 43 P HA 0.115 nan 4.420 nan 0.000 0.268 43 P C -0.863 176.465 177.300 0.048 0.000 1.205 43 P CA -0.225 62.908 63.100 0.056 0.000 0.771 43 P CB 0.421 32.146 31.700 0.043 0.000 0.858 44 R N 3.401 123.930 120.500 0.049 0.000 2.275 44 R HA 0.543 4.886 4.340 0.004 0.000 0.326 44 R C -0.947 175.368 176.300 0.026 0.000 0.973 44 R CA -0.405 55.721 56.100 0.043 0.000 0.854 44 R CB 0.088 30.424 30.300 0.059 0.000 1.156 44 R HN 0.492 nan 8.270 nan 0.000 0.487 45 L N 1.061 122.291 121.223 0.011 0.000 2.359 45 L HA 0.469 4.811 4.340 0.004 0.000 0.256 45 L C -0.121 176.730 176.870 -0.030 0.000 1.026 45 L CA -1.032 53.806 54.840 -0.003 0.000 0.828 45 L CB 2.137 44.199 42.059 0.005 0.000 1.406 45 L HN 0.456 nan 8.230 nan 0.000 0.413 46 S N -0.158 115.520 115.700 -0.037 0.000 2.584 46 S HA 0.129 4.602 4.470 0.004 0.000 0.273 46 S C 0.621 175.182 174.600 -0.065 0.000 1.311 46 S CA -0.383 57.778 58.200 -0.065 0.000 1.034 46 S CB 1.414 64.581 63.200 -0.055 0.000 0.939 46 S HN 0.658 nan 8.310 nan 0.000 0.513 47 Q N 3.062 122.797 119.800 -0.109 0.000 2.364 47 Q HA -0.029 4.314 4.340 0.004 0.000 0.207 47 Q C 1.502 177.497 176.000 -0.008 0.000 0.970 47 Q CA 1.792 57.554 55.803 -0.068 0.000 0.888 47 Q CB -0.586 28.036 28.738 -0.194 0.000 0.951 47 Q HN 0.675 nan 8.270 nan 0.000 0.469 48 S N -1.095 114.585 115.700 -0.034 0.000 2.528 48 S HA -0.004 4.469 4.470 0.004 0.000 0.219 48 S C 0.526 175.117 174.600 -0.016 0.000 0.985 48 S CA -0.011 58.177 58.200 -0.020 0.000 0.914 48 S CB -0.171 63.009 63.200 -0.033 0.000 0.776 48 S HN 0.368 nan 8.310 nan 0.000 0.526 49 D N 3.166 123.556 120.400 -0.017 0.000 2.383 49 D HA 0.222 4.864 4.640 0.004 0.000 0.252 49 D C -1.751 174.545 176.300 -0.007 0.000 1.166 49 D CA -1.981 52.013 54.000 -0.011 0.000 0.879 49 D CB 1.507 42.301 40.800 -0.009 0.000 1.164 49 D HN 0.009 nan 8.370 nan 0.000 0.462 50 P HA -0.081 nan 4.420 nan 0.000 0.219 50 P C 1.130 178.426 177.300 -0.006 0.000 1.146 50 P CA 0.992 64.086 63.100 -0.010 0.000 0.808 50 P CB 0.268 31.962 31.700 -0.010 0.000 0.779 51 R N -0.644 119.856 120.500 0.000 0.000 2.148 51 R HA -0.012 4.330 4.340 0.004 0.000 0.227 51 R C 2.198 178.503 176.300 0.008 0.000 1.103 51 R CA 1.261 57.365 56.100 0.007 0.000 0.983 51 R CB -0.765 29.542 30.300 0.012 0.000 0.874 51 R HN 0.169 nan 8.270 nan 0.000 0.451 52 A N 1.251 124.075 122.820 0.007 0.000 1.898 52 A HA -0.138 4.185 4.320 0.004 0.000 0.216 52 A C 1.832 179.418 177.584 0.003 0.000 1.181 52 A CA 1.118 53.164 52.037 0.016 0.000 0.620 52 A CB -0.125 18.888 19.000 0.022 0.000 0.819 52 A HN 0.145 nan 8.150 nan 0.000 0.442 53 E N -0.230 119.961 120.200 -0.014 0.000 2.106 53 E HA -0.198 4.155 4.350 0.004 0.000 0.192 53 E C 1.924 178.495 176.600 -0.048 0.000 0.984 53 E CA 1.212 57.582 56.400 -0.050 0.000 0.806 53 E CB -0.333 29.331 29.700 -0.060 0.000 0.750 53 E HN 0.867 nan 8.360 nan 0.000 0.458 54 E N 1.054 121.240 120.200 -0.022 0.000 2.051 54 E HA -0.174 4.178 4.350 0.004 0.000 0.192 54 E C 2.308 178.911 176.600 0.005 0.000 0.991 54 E CA 0.781 57.177 56.400 -0.008 0.000 0.799 54 E CB -0.066 29.636 29.700 0.003 0.000 0.748 54 E HN 0.150 nan 8.360 nan 0.000 0.449 55 L N 0.608 121.837 121.223 0.011 0.000 2.046 55 L HA -0.202 4.140 4.340 0.004 0.000 0.208 55 L C 2.587 179.482 176.870 0.043 0.000 1.077 55 L CA 1.087 55.943 54.840 0.027 0.000 0.747 55 L CB -0.341 41.734 42.059 0.027 0.000 0.896 55 L HN 0.270 nan 8.230 nan 0.000 0.432 56 I N -0.529 120.029 120.570 -0.019 0.000 2.252 56 I HA -0.240 3.932 4.170 0.004 0.000 0.245 56 I C 2.578 178.663 176.117 -0.053 0.000 1.102 56 I CA 0.964 62.179 61.300 -0.141 0.000 1.385 56 I CB -0.239 37.547 38.000 -0.356 0.000 1.064 56 I HN 0.246 nan 8.210 nan 0.000 0.414 57 E N 1.556 121.725 120.200 -0.051 0.000 2.153 57 E HA -0.181 4.172 4.350 0.004 0.000 0.194 57 E C 1.455 178.086 176.600 0.053 0.000 0.988 57 E CA 1.316 57.703 56.400 -0.022 0.000 0.811 57 E CB -0.136 29.538 29.700 -0.043 0.000 0.746 57 E HN 0.359 nan 8.360 nan 0.000 0.466 58 N N 1.204 119.945 118.700 0.067 0.000 2.314 58 N HA 0.003 4.745 4.740 0.004 0.000 0.200 58 N C -0.715 174.883 175.510 0.147 0.000 1.135 58 N CA 0.350 53.460 53.050 0.101 0.000 0.835 58 N CB 0.308 38.845 38.487 0.084 0.000 0.989 58 N HN 0.247 nan 8.380 nan 0.000 0.478 59 E N 0.549 120.857 120.200 0.181 0.000 2.271 59 E HA -0.206 4.147 4.350 0.004 0.000 0.223 59 E C -0.903 175.736 176.600 0.065 0.000 1.223 59 E CA 0.688 57.221 56.400 0.220 0.000 0.704 59 E CB -1.247 28.575 29.700 0.204 0.000 1.194 59 E HN 0.501 nan 8.360 nan 0.000 0.375 60 E N 0.400 120.599 120.200 -0.003 0.000 2.256 60 E HA 0.377 4.729 4.350 0.004 0.000 0.267 60 E C -2.378 174.001 176.600 -0.367 0.000 0.892 60 E CA -2.227 53.999 56.400 -0.289 0.000 0.775 60 E CB 1.950 31.593 29.700 -0.094 0.000 1.207 60 E HN -0.038 nan 8.360 nan 0.000 0.420 61 P HA 0.102 nan 4.420 nan 0.000 0.274 61 P C -0.942 176.271 177.300 -0.144 0.000 1.237 61 P CA -0.200 62.617 63.100 -0.471 0.000 0.793 61 P CB 1.176 32.490 31.700 -0.643 0.000 0.977 62 V N 2.176 122.099 119.914 0.016 0.000 3.000 62 V HA 0.243 4.365 4.120 0.004 0.000 0.300 62 V C -1.238 174.908 176.094 0.087 0.000 1.251 62 V CA -0.808 61.525 62.300 0.055 0.000 0.972 62 V CB 2.573 34.448 31.823 0.087 0.000 1.065 62 V HN 0.207 nan 8.190 nan 0.000 0.431 63 V N 7.269 127.216 119.914 0.054 0.000 2.350 63 V HA 0.470 4.592 4.120 0.004 0.000 0.276 63 V C 0.011 176.118 176.094 0.022 0.000 1.028 63 V CA -0.405 61.926 62.300 0.052 0.000 0.860 63 V CB 1.307 33.158 31.823 0.046 0.000 0.990 63 V HN 0.682 nan 8.190 nan 0.000 0.453 64 L N 5.083 126.299 121.223 -0.011 0.000 2.265 64 L HA 0.365 4.707 4.340 0.004 0.000 0.288 64 L C 1.419 178.204 176.870 -0.142 0.000 1.058 64 L CA -0.205 54.573 54.840 -0.104 0.000 0.809 64 L CB 1.527 43.451 42.059 -0.225 0.000 1.179 64 L HN 0.811 nan 8.230 nan 0.000 0.429 65 T N -3.273 111.209 114.554 -0.121 0.000 3.060 65 T HA 0.027 4.379 4.350 0.004 0.000 0.249 65 T C 0.460 175.069 174.700 -0.150 0.000 1.079 65 T CA 0.186 62.223 62.100 -0.105 0.000 1.013 65 T CB -0.119 68.719 68.868 -0.050 0.000 0.975 65 T HN 0.677 nan 8.240 nan 0.000 0.518 66 D N 0.810 121.079 120.400 -0.219 0.000 2.908 66 D HA 0.091 4.734 4.640 0.004 0.000 0.361 66 D C 1.220 177.300 176.300 -0.367 0.000 1.416 66 D CA 0.013 53.870 54.000 -0.238 0.000 0.796 66 D CB -0.253 40.441 40.800 -0.177 0.000 1.185 66 D HN 0.348 nan 8.370 nan 0.000 0.451 67 T N -3.320 110.915 114.554 -0.533 0.000 2.985 67 T HA -0.071 4.282 4.350 0.004 0.000 0.266 67 T C 0.998 175.349 174.700 -0.582 0.000 1.076 67 T CA 0.351 61.956 62.100 -0.824 0.000 1.135 67 T CB -0.387 67.659 68.868 -1.371 0.000 0.890 67 T HN 0.135 nan 8.240 nan 0.000 0.480 68 N N 0.115 118.568 118.700 -0.413 0.000 2.741 68 N HA -0.149 4.593 4.740 0.004 0.000 0.251 68 N C 0.707 176.033 175.510 -0.307 0.000 1.112 68 N CA 0.810 53.690 53.050 -0.284 0.000 0.750 68 N CB -1.571 36.728 38.487 -0.314 0.000 1.119 68 N HN 0.395 nan 8.380 nan 0.000 0.561 69 L N 1.165 122.112 121.223 -0.460 0.000 2.013 69 L HA -0.138 4.204 4.340 0.004 0.000 0.212 69 L C 1.706 178.216 176.870 -0.600 0.000 1.073 69 L CA 2.440 56.961 54.840 -0.532 0.000 0.753 69 L CB -0.206 41.466 42.059 -0.645 0.000 0.890 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 V N -4.478 115.082 119.914 -0.590 0.000 2.915 70 V HA 0.142 4.264 4.120 0.004 0.000 0.364 70 V C 1.562 177.424 176.094 -0.386 0.000 1.354 70 V CA -0.490 61.314 62.300 -0.826 0.000 1.213 70 V CB -1.386 29.860 31.823 -0.961 0.000 1.268 70 V HN 0.404 nan 8.190 nan 0.000 0.557 71 Y N 3.059 123.172 120.300 -0.311 0.000 2.062 71 Y HA -0.163 4.388 4.550 0.001 0.000 0.273 71 Y C -0.304 175.490 175.900 -0.176 0.000 1.206 71 Y CA 3.133 61.105 58.100 -0.214 0.000 1.125 71 Y CB -1.465 36.902 38.460 -0.154 0.000 0.951 71 Y HN 0.387 nan 8.280 nan 0.000 0.501 72 P HA -0.137 nan 4.420 nan 0.000 0.219 72 P C 1.063 178.151 177.300 -0.353 0.000 1.146 72 P CA 2.190 65.213 63.100 -0.129 0.000 0.808 72 P CB -0.287 31.481 31.700 0.113 0.000 0.779 73 A N -0.986 121.486 122.820 -0.579 0.000 2.206 73 A HA -0.000 4.322 4.320 0.004 0.000 0.211 73 A C 1.917 178.935 177.584 -0.943 0.000 1.158 73 A CA 0.459 51.617 52.037 -1.466 0.000 0.761 73 A CB -1.339 16.522 19.000 -1.898 0.000 0.801 73 A HN 0.128 nan 8.150 nan 0.000 0.473 74 L N -0.217 120.646 121.223 -0.601 0.000 2.265 74 L HA -0.201 4.141 4.340 0.004 0.000 0.215 74 L C 2.383 179.067 176.870 -0.311 0.000 1.117 74 L CA 1.760 56.348 54.840 -0.420 0.000 0.782 74 L CB -0.373 41.430 42.059 -0.427 0.000 0.914 74 L HN 0.604 nan 8.230 nan 0.000 0.441 75 K N -1.665 118.532 120.400 -0.339 0.000 2.418 75 K HA -0.063 4.260 4.320 0.004 0.000 0.195 75 K C 0.036 176.556 176.600 -0.134 0.000 1.035 75 K CA -0.261 55.882 56.287 -0.239 0.000 1.003 75 K CB -0.115 32.208 32.500 -0.295 0.000 0.793 75 K HN -0.023 nan 8.250 nan 0.000 0.494 76 W N 3.880 125.002 121.300 -0.296 0.000 2.193 76 W HA 0.078 4.740 4.660 0.004 0.000 0.338 76 W C 0.274 176.776 176.519 -0.027 0.000 1.310 76 W CA -0.485 56.763 57.345 -0.161 0.000 1.243 76 W CB 0.103 29.551 29.460 -0.020 0.000 1.165 76 W HN 0.379 nan 8.180 nan 0.000 0.566 77 D N -0.848 119.727 120.400 0.292 0.000 2.779 77 D HA 0.175 4.817 4.640 0.004 0.000 0.331 77 D C 0.481 176.923 176.300 0.237 0.000 1.331 77 D CA -0.758 53.375 54.000 0.222 0.000 0.866 77 D CB 0.382 41.276 40.800 0.155 0.000 1.409 77 D HN 0.167 nan 8.370 nan 0.000 0.486 78 L N -0.103 121.252 121.223 0.220 0.000 2.017 78 L HA -0.109 4.233 4.340 0.004 0.000 0.208 78 L C 2.211 179.216 176.870 0.225 0.000 1.073 78 L CA 1.533 56.538 54.840 0.275 0.000 0.745 78 L CB -0.569 41.605 42.059 0.193 0.000 0.894 78 L HN 0.491 nan 8.230 nan 0.000 0.432 79 E N -0.419 119.877 120.200 0.159 0.000 2.021 79 E HA -0.312 4.041 4.350 0.004 0.000 0.200 79 E C 2.086 178.735 176.600 0.082 0.000 1.015 79 E CA 2.032 58.501 56.400 0.115 0.000 0.824 79 E CB -0.426 29.338 29.700 0.107 0.000 0.762 79 E HN 0.394 nan 8.360 nan 0.000 0.454 80 Y N 1.447 121.746 120.300 -0.001 0.000 2.114 80 Y HA -0.269 4.283 4.550 0.005 0.000 0.282 80 Y C 2.061 177.849 175.900 -0.186 0.000 1.165 80 Y CA 1.602 59.672 58.100 -0.051 0.000 1.148 80 Y CB -0.159 38.307 38.460 0.010 0.000 0.972 80 Y HN -0.024 nan 8.280 nan 0.000 0.504 81 L N -0.174 120.985 121.223 -0.108 0.000 2.027 81 L HA -0.244 4.098 4.340 0.004 0.000 0.206 81 L C 2.697 179.110 176.870 -0.761 0.000 1.074 81 L CA 1.822 56.339 54.840 -0.539 0.000 0.745 81 L CB -0.756 40.933 42.059 -0.617 0.000 0.898 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 Q N 0.447 119.982 119.800 -0.442 0.000 2.096 82 Q HA -0.303 4.040 4.340 0.004 0.000 0.204 82 Q C 2.026 177.919 176.000 -0.179 0.000 0.982 82 Q CA 2.106 57.810 55.803 -0.165 0.000 0.850 82 Q CB -0.034 28.855 28.738 0.251 0.000 0.901 82 Q HN 0.484 nan 8.270 nan 0.000 0.422 83 E N -1.073 119.012 120.200 -0.191 0.000 2.418 83 E HA -0.105 4.248 4.350 0.004 0.000 0.197 83 E C 0.694 177.127 176.600 -0.278 0.000 1.026 83 E CA 0.633 56.918 56.400 -0.192 0.000 0.862 83 E CB 0.330 29.933 29.700 -0.161 0.000 0.799 83 E HN 0.373 nan 8.360 nan 0.000 0.518 84 N N -0.346 118.114 118.700 -0.400 0.000 2.129 84 N HA 0.051 4.794 4.740 0.004 0.000 0.222 84 N C 1.302 176.611 175.510 -0.334 0.000 1.303 84 N CA -0.044 52.767 53.050 -0.398 0.000 0.897 84 N CB 0.338 38.452 38.487 -0.621 0.000 1.093 84 N HN 0.164 nan 8.380 nan 0.000 0.501 85 I N 0.871 121.201 120.570 -0.400 0.000 2.761 85 I HA 0.031 4.204 4.170 0.004 0.000 0.261 85 I C 0.802 176.863 176.117 -0.094 0.000 1.198 85 I CA 0.822 61.934 61.300 -0.312 0.000 1.482 85 I CB 0.103 37.777 38.000 -0.543 0.000 1.100 85 I HN 0.151 nan 8.210 nan 0.000 0.445 86 G N 0.421 109.179 108.800 -0.070 0.000 2.384 86 G HA2 -0.184 3.778 3.960 0.004 0.000 0.668 86 G HA3 -0.184 3.778 3.960 0.004 0.000 0.668 86 G C -0.612 174.351 174.900 0.104 0.000 1.280 86 G CA -0.320 44.788 45.100 0.014 0.000 0.992 86 G HN 0.112 nan 8.290 nan 0.000 0.512 87 N N 0.709 119.462 118.700 0.088 0.000 2.389 87 N HA 0.327 5.070 4.740 0.004 0.000 0.260 87 N C 0.962 176.538 175.510 0.110 0.000 1.191 87 N CA 0.637 53.761 53.050 0.124 0.000 0.885 87 N CB 0.959 39.489 38.487 0.070 0.000 1.162 87 N HN 0.931 nan 8.380 nan 0.000 0.512 88 G N -0.300 108.556 108.800 0.094 0.000 2.563 88 G HA2 0.242 4.204 3.960 0.004 0.000 0.283 88 G HA3 0.242 4.204 3.960 0.004 0.000 0.283 88 G C -0.418 174.462 174.900 -0.033 0.000 1.309 88 G CA -0.290 44.776 45.100 -0.055 0.000 1.022 88 G HN 0.022 nan 8.290 nan 0.000 0.501 89 D N -0.647 119.633 120.400 -0.199 0.000 2.185 89 D HA 0.514 5.156 4.640 0.004 0.000 0.247 89 D C -0.959 175.139 176.300 -0.337 0.000 1.027 89 D CA 0.115 54.059 54.000 -0.093 0.000 0.861 89 D CB 1.867 42.635 40.800 -0.053 0.000 1.202 89 D HN 0.066 nan 8.370 nan 0.000 0.453 90 F N 0.074 120.018 119.950 -0.010 0.000 2.508 90 F HA 0.263 4.792 4.527 0.004 0.000 0.325 90 F C 0.769 176.523 175.800 -0.076 0.000 1.090 90 F CA -0.909 57.069 58.000 -0.037 0.000 0.945 90 F CB 1.596 40.574 39.000 -0.037 0.000 1.156 90 F HN -0.018 nan 8.300 nan 0.000 0.463 91 S N 1.963 117.711 115.700 0.080 0.000 2.455 91 S HA 0.458 4.930 4.470 0.004 0.000 0.278 91 S C -0.337 174.266 174.600 0.005 0.000 1.216 91 S CA -0.531 57.661 58.200 -0.012 0.000 1.055 91 S CB 0.479 63.690 63.200 0.017 0.000 0.939 91 S HN 0.335 nan 8.310 nan 0.000 0.494 92 V N 4.693 124.559 119.914 -0.080 0.000 2.495 92 V HA 0.425 4.548 4.120 0.004 0.000 0.298 92 V C -1.092 174.986 176.094 -0.028 0.000 1.031 92 V CA -0.775 61.534 62.300 0.015 0.000 0.871 92 V CB 1.134 32.988 31.823 0.053 0.000 0.988 92 V HN 0.755 nan 8.190 nan 0.000 0.432 93 Y N 2.192 122.609 120.300 0.196 0.000 2.420 93 Y HA 0.675 5.227 4.550 0.004 0.000 0.334 93 Y C 0.654 176.796 175.900 0.404 0.000 1.094 93 Y CA -0.502 57.763 58.100 0.275 0.000 1.126 93 Y CB 2.162 40.822 38.460 0.334 0.000 1.217 93 Y HN 0.703 nan 8.280 nan 0.000 0.462 94 S N 1.127 117.061 115.700 0.390 0.000 2.568 94 S HA 0.990 5.462 4.470 0.004 0.000 0.293 94 S C -1.053 173.531 174.600 -0.027 0.000 1.089 94 S CA -0.704 57.645 58.200 0.249 0.000 0.945 94 S CB 2.103 65.377 63.200 0.124 0.000 1.077 94 S HN 0.973 nan 8.310 nan 0.000 0.485 95 A N 0.892 123.544 122.820 -0.281 0.000 2.539 95 A HA 0.742 5.064 4.320 0.004 0.000 0.296 95 A C 0.669 178.086 177.584 -0.278 0.000 1.073 95 A CA -0.228 51.533 52.037 -0.459 0.000 0.700 95 A CB 1.183 19.526 19.000 -1.095 0.000 1.296 95 A HN 1.598 nan 8.150 nan 0.000 0.405 96 S N 0.337 115.913 115.700 -0.207 0.000 2.453 96 S HA 0.082 4.554 4.470 0.004 0.000 0.231 96 S C 0.888 175.418 174.600 -0.117 0.000 1.005 96 S CA 1.650 59.775 58.200 -0.126 0.000 0.949 96 S CB -0.254 62.888 63.200 -0.097 0.000 0.774 96 S HN 0.809 nan 8.310 nan 0.000 0.510 97 T N 1.119 115.565 114.554 -0.180 0.000 2.718 97 T HA 0.341 4.693 4.350 0.004 0.000 0.267 97 T C 0.942 175.558 174.700 -0.140 0.000 0.957 97 T CA -0.090 61.937 62.100 -0.122 0.000 1.025 97 T CB 0.838 69.611 68.868 -0.159 0.000 1.355 97 T HN 0.475 nan 8.240 nan 0.000 0.572 98 H N 0.062 119.112 119.070 -0.033 0.000 2.502 98 H HA 0.258 4.817 4.556 0.004 0.000 0.283 98 H C 0.084 175.466 175.328 0.090 0.000 1.015 98 H CA 0.382 56.459 56.048 0.049 0.000 1.298 98 H CB 0.150 29.974 29.762 0.103 0.000 1.411 98 H HN 0.176 nan 8.280 nan 0.000 0.556 99 K N 1.098 121.230 120.400 -0.446 0.000 2.276 99 K HA 0.170 4.493 4.320 0.004 0.000 0.285 99 K C -1.197 175.275 176.600 -0.213 0.000 1.062 99 K CA -0.566 55.597 56.287 -0.206 0.000 0.918 99 K CB 0.744 33.080 32.500 -0.274 0.000 1.055 99 K HN -0.032 nan 8.250 nan 0.000 0.477 100 F N 3.820 123.711 119.950 -0.098 0.000 2.390 100 F HA 0.189 4.718 4.527 0.004 0.000 0.361 100 F C 0.473 176.083 175.800 -0.317 0.000 1.124 100 F CA -0.540 57.311 58.000 -0.247 0.000 1.149 100 F CB 0.500 39.288 39.000 -0.354 0.000 1.160 100 F HN 0.201 nan 8.300 nan 0.000 0.501 101 L N 6.093 127.218 121.223 -0.163 0.000 2.302 101 L HA 0.258 4.601 4.340 0.004 0.000 0.285 101 L C -0.593 176.316 176.870 0.065 0.000 1.090 101 L CA -0.424 54.404 54.840 -0.020 0.000 0.866 101 L CB -0.430 41.645 42.059 0.027 0.000 1.244 101 L HN 0.539 nan 8.230 nan 0.000 0.435 102 Y N 2.656 123.032 120.300 0.127 0.000 2.354 102 Y HA 0.489 5.041 4.550 0.004 0.000 0.322 102 Y C 0.078 176.055 175.900 0.128 0.000 1.253 102 Y CA -0.432 57.701 58.100 0.054 0.000 1.272 102 Y CB 1.210 39.570 38.460 -0.167 0.000 1.255 102 Y HN 0.422 nan 8.280 nan 0.000 0.500 103 Y N -1.885 118.507 120.300 0.154 0.000 2.656 103 Y HA 0.404 4.956 4.550 0.004 0.000 0.334 103 Y C -1.768 174.114 175.900 -0.031 0.000 1.179 103 Y CA -1.738 56.364 58.100 0.004 0.000 1.050 103 Y CB 1.017 39.524 38.460 0.078 0.000 1.308 103 Y HN 0.415 nan 8.280 nan 0.000 0.456 104 D N 1.939 122.328 120.400 -0.018 0.000 2.380 104 D HA 0.179 4.822 4.640 0.004 0.000 0.230 104 D C 0.263 176.593 176.300 0.050 0.000 1.154 104 D CA -0.101 53.855 54.000 -0.073 0.000 0.859 104 D CB 1.347 42.085 40.800 -0.104 0.000 1.045 104 D HN 0.725 nan 8.370 nan 0.000 0.495 105 E N 2.983 123.204 120.200 0.035 0.000 2.130 105 E HA -0.209 4.143 4.350 0.004 0.000 0.196 105 E C 1.457 178.112 176.600 0.091 0.000 0.998 105 E CA 1.324 57.812 56.400 0.147 0.000 0.806 105 E CB -0.124 29.617 29.700 0.068 0.000 0.738 105 E HN 0.509 nan 8.360 nan 0.000 0.459 106 K N 0.492 120.911 120.400 0.031 0.000 2.360 106 K HA -0.046 4.277 4.320 0.004 0.000 0.201 106 K C 1.459 178.080 176.600 0.035 0.000 1.046 106 K CA 0.896 57.197 56.287 0.024 0.000 0.945 106 K CB -0.008 32.493 32.500 0.000 0.000 0.750 106 K HN 0.070 nan 8.250 nan 0.000 0.464 107 K N 0.041 120.455 120.400 0.023 0.000 2.374 107 K HA 0.194 4.516 4.320 0.004 0.000 0.196 107 K C 1.535 178.155 176.600 0.034 0.000 1.023 107 K CA -0.060 56.244 56.287 0.028 0.000 1.103 107 K CB 0.294 32.779 32.500 -0.026 0.000 0.848 107 K HN 0.070 nan 8.250 nan 0.000 0.528 108 M N 0.297 119.926 119.600 0.047 0.000 2.358 108 M HA -0.110 4.373 4.480 0.004 0.000 0.264 108 M C 2.111 178.477 176.300 0.111 0.000 1.064 108 M CA 1.140 56.492 55.300 0.088 0.000 1.093 108 M CB -0.232 32.461 32.600 0.154 0.000 1.401 108 M HN 0.175 nan 8.290 nan 0.000 0.440 109 A N 0.523 123.396 122.820 0.088 0.000 2.066 109 A HA -0.080 4.243 4.320 0.004 0.000 0.218 109 A C 1.709 179.328 177.584 0.058 0.000 1.157 109 A CA 1.123 53.199 52.037 0.065 0.000 0.670 109 A CB -0.448 18.579 19.000 0.045 0.000 0.804 109 A HN 0.469 nan 8.150 nan 0.000 0.453 110 N N -1.075 117.692 118.700 0.111 0.000 2.446 110 N HA 0.052 4.795 4.740 0.004 0.000 0.179 110 N C -0.830 174.622 175.510 -0.098 0.000 1.054 110 N CA 0.704 53.787 53.050 0.055 0.000 0.905 110 N CB 0.057 38.679 38.487 0.224 0.000 0.973 110 N HN 0.407 nan 8.380 nan 0.000 0.448 111 F N 1.329 121.260 119.950 -0.031 0.000 2.686 111 F HA 0.330 4.859 4.527 0.004 0.000 0.365 111 F C 1.073 176.895 175.800 0.036 0.000 1.196 111 F CA -0.818 57.180 58.000 -0.004 0.000 1.198 111 F CB 1.135 40.090 39.000 -0.076 0.000 1.454 111 F HN -0.307 nan 8.300 nan 0.000 0.539 112 Q N 0.461 120.333 119.800 0.120 0.000 2.248 112 Q HA -0.168 4.174 4.340 0.004 0.000 0.208 112 Q C 1.243 177.307 176.000 0.107 0.000 0.984 112 Q CA 1.236 57.094 55.803 0.090 0.000 0.875 112 Q CB -0.023 28.737 28.738 0.037 0.000 0.910 112 Q HN 0.559 nan 8.270 nan 0.000 0.433 113 N N -0.051 118.736 118.700 0.146 0.000 2.494 113 N HA -0.049 4.693 4.740 0.004 0.000 0.182 113 N C -0.045 175.552 175.510 0.145 0.000 1.076 113 N CA -0.028 53.100 53.050 0.130 0.000 0.908 113 N CB -0.037 38.538 38.487 0.146 0.000 0.967 113 N HN 0.123 nan 8.380 nan 0.000 0.449 114 F N 2.830 122.802 119.950 0.036 0.000 2.506 114 F HA 0.090 4.620 4.527 0.004 0.000 0.371 114 F C 0.200 175.933 175.800 -0.112 0.000 1.078 114 F CA -0.328 57.639 58.000 -0.056 0.000 1.195 114 F CB 0.341 39.237 39.000 -0.175 0.000 1.099 114 F HN -0.314 nan 8.300 nan 0.000 0.548 115 K N 8.768 128.694 120.400 -0.789 0.000 2.316 115 K HA 0.303 4.626 4.320 0.004 0.000 0.267 115 K C -2.342 173.603 176.600 -1.091 0.000 1.025 115 K CA -1.862 54.000 56.287 -0.708 0.000 0.896 115 K CB 0.933 33.215 32.500 -0.364 0.000 1.124 115 K HN 0.436 nan 8.250 nan 0.000 0.451 116 P HA -0.038 nan 4.420 nan 0.000 0.265 116 P C -0.392 176.634 177.300 -0.457 0.000 1.187 116 P CA 0.156 62.709 63.100 -0.912 0.000 0.766 116 P CB 0.759 32.091 31.700 -0.612 0.000 0.820 117 R N 0.561 120.895 120.500 -0.277 0.000 2.437 117 R HA 0.165 4.507 4.340 0.004 0.000 0.257 117 R C 0.570 176.847 176.300 -0.038 0.000 0.927 117 R CA 0.040 56.058 56.100 -0.137 0.000 1.078 117 R CB 0.409 30.641 30.300 -0.113 0.000 1.161 117 R HN 0.633 nan 8.270 nan 0.000 0.529 118 S N -0.059 115.706 115.700 0.108 0.000 2.549 118 S HA 0.477 4.949 4.470 0.004 0.000 0.280 118 S C -0.939 173.800 174.600 0.231 0.000 1.109 118 S CA -0.980 57.304 58.200 0.141 0.000 0.905 118 S CB 2.335 65.630 63.200 0.159 0.000 1.081 118 S HN -0.048 nan 8.310 nan 0.000 0.477 119 N N 1.205 119.991 118.700 0.142 0.000 2.284 119 N HA 0.425 5.167 4.740 0.004 0.000 0.300 119 N C -0.797 174.704 175.510 -0.016 0.000 1.047 119 N CA -0.597 52.505 53.050 0.087 0.000 0.821 119 N CB 2.408 40.918 38.487 0.038 0.000 1.337 119 N HN 0.753 nan 8.380 nan 0.000 0.482 120 R N 0.680 121.088 120.500 -0.153 0.000 2.607 120 R HA 0.445 4.787 4.340 0.004 0.000 0.261 120 R C -0.768 175.394 176.300 -0.230 0.000 1.051 120 R CA -0.315 55.513 56.100 -0.453 0.000 1.110 120 R CB 1.147 31.087 30.300 -0.600 0.000 1.158 120 R HN 0.638 nan 8.270 nan 0.000 0.543 121 E N 0.991 121.052 120.200 -0.231 0.000 2.451 121 E HA 0.094 4.446 4.350 0.004 0.000 0.295 121 E C -1.583 174.967 176.600 -0.084 0.000 0.966 121 E CA -0.616 55.719 56.400 -0.109 0.000 0.808 121 E CB 1.256 30.924 29.700 -0.053 0.000 1.242 121 E HN 0.522 nan 8.360 nan 0.000 0.412 122 E N 4.779 124.946 120.200 -0.055 0.000 2.227 122 E HA 0.430 4.782 4.350 0.004 0.000 0.282 122 E C 0.099 176.703 176.600 0.007 0.000 1.015 122 E CA -0.140 56.243 56.400 -0.028 0.000 0.823 122 E CB 1.338 31.014 29.700 -0.039 0.000 1.081 122 E HN 0.569 nan 8.360 nan 0.000 0.396 123 M N -0.459 119.172 119.600 0.051 0.000 2.880 123 M HA 0.502 4.984 4.480 0.004 0.000 0.269 123 M C -1.113 175.278 176.300 0.152 0.000 1.248 123 M CA -1.054 54.283 55.300 0.062 0.000 0.821 123 M CB 1.995 34.614 32.600 0.031 0.000 1.650 123 M HN -0.027 nan 8.290 nan 0.000 0.479 124 K N 0.241 120.705 120.400 0.107 0.000 2.118 124 K HA 0.348 4.670 4.320 0.004 0.000 0.264 124 K C 0.197 176.901 176.600 0.175 0.000 1.000 124 K CA -0.420 56.002 56.287 0.225 0.000 0.929 124 K CB 1.290 33.917 32.500 0.212 0.000 1.021 124 K HN 0.571 nan 8.250 nan 0.000 0.463 125 F N 2.855 122.881 119.950 0.126 0.000 2.087 125 F HA -0.308 4.221 4.527 0.004 0.000 0.299 125 F C 2.683 178.522 175.800 0.066 0.000 1.100 125 F CA 2.120 60.092 58.000 -0.048 0.000 1.226 125 F CB -0.088 38.783 39.000 -0.216 0.000 0.983 125 F HN 0.730 nan 8.300 nan 0.000 0.479 126 H N -0.762 118.430 119.070 0.204 0.000 2.457 126 H HA -0.081 4.477 4.556 0.004 0.000 0.294 126 H C 1.668 177.009 175.328 0.021 0.000 1.064 126 H CA 1.597 57.707 56.048 0.103 0.000 1.330 126 H CB -0.976 28.843 29.762 0.096 0.000 1.395 126 H HN 0.426 nan 8.280 nan 0.000 0.541 127 E N 0.188 120.014 120.200 -0.623 0.000 2.106 127 E HA -0.117 4.235 4.350 0.004 0.000 0.192 127 E C 1.923 178.419 176.600 -0.172 0.000 0.984 127 E CA 0.941 57.100 56.400 -0.401 0.000 0.806 127 E CB -0.244 29.252 29.700 -0.341 0.000 0.750 127 E HN 0.396 nan 8.360 nan 0.000 0.458 128 F N 1.558 121.330 119.950 -0.297 0.000 2.113 128 F HA -0.176 4.353 4.527 0.004 0.000 0.297 128 F C 2.049 177.683 175.800 -0.276 0.000 1.103 128 F CA 0.987 58.806 58.000 -0.301 0.000 1.248 128 F CB -0.369 38.340 39.000 -0.484 0.000 0.999 128 F HN -0.236 nan 8.300 nan 0.000 0.475 129 V N 0.859 120.466 119.914 -0.512 0.000 2.407 129 V HA -0.276 3.846 4.120 0.004 0.000 0.248 129 V C 2.243 178.153 176.094 -0.305 0.000 1.055 129 V CA 2.284 64.307 62.300 -0.462 0.000 1.049 129 V CB -0.847 30.885 31.823 -0.151 0.000 0.662 129 V HN 0.382 nan 8.190 nan 0.000 0.455 130 E N 0.196 120.279 120.200 -0.196 0.000 2.046 130 E HA -0.223 4.129 4.350 0.004 0.000 0.190 130 E C 2.253 178.767 176.600 -0.144 0.000 0.982 130 E CA 1.079 57.406 56.400 -0.121 0.000 0.800 130 E CB -0.173 29.493 29.700 -0.057 0.000 0.756 130 E HN 0.508 nan 8.360 nan 0.000 0.449 131 K N 1.091 121.389 120.400 -0.170 0.000 2.209 131 K HA -0.121 4.202 4.320 0.004 0.000 0.204 131 K C 2.091 178.590 176.600 -0.169 0.000 1.048 131 K CA 0.630 56.838 56.287 -0.132 0.000 0.940 131 K CB 0.034 32.482 32.500 -0.087 0.000 0.729 131 K HN 0.078 nan 8.250 nan 0.000 0.451 132 L N 0.678 121.718 121.223 -0.305 0.000 2.017 132 L HA -0.237 4.106 4.340 0.004 0.000 0.208 132 L C 2.645 179.412 176.870 -0.172 0.000 1.073 132 L CA 1.070 55.728 54.840 -0.303 0.000 0.745 132 L CB -0.471 41.284 42.059 -0.506 0.000 0.894 132 L HN 0.295 nan 8.230 nan 0.000 0.432 133 Q N 0.253 119.960 119.800 -0.154 0.000 2.014 133 Q HA -0.240 4.102 4.340 0.004 0.000 0.207 133 Q C 1.807 177.770 176.000 -0.062 0.000 0.993 133 Q CA 1.883 57.632 55.803 -0.090 0.000 0.850 133 Q CB -0.736 27.959 28.738 -0.072 0.000 0.916 133 Q HN 0.593 nan 8.270 nan 0.000 0.417 134 D N 0.741 121.106 120.400 -0.060 0.000 2.126 134 D HA -0.185 4.457 4.640 0.004 0.000 0.190 134 D C 2.077 178.358 176.300 -0.032 0.000 1.001 134 D CA 1.210 55.186 54.000 -0.039 0.000 0.841 134 D CB -0.397 40.381 40.800 -0.037 0.000 0.949 134 D HN 0.302 nan 8.370 nan 0.000 0.446 135 I N 0.637 121.184 120.570 -0.038 0.000 2.530 135 I HA -0.278 3.894 4.170 0.004 0.000 0.257 135 I C 2.592 178.698 176.117 -0.018 0.000 1.179 135 I CA 0.977 62.263 61.300 -0.024 0.000 1.440 135 I CB -0.239 37.748 38.000 -0.022 0.000 1.087 135 I HN 0.010 nan 8.210 nan 0.000 0.440 136 Q N 0.703 120.488 119.800 -0.026 0.000 2.297 136 Q HA -0.121 4.222 4.340 0.004 0.000 0.203 136 Q C 2.124 178.116 176.000 -0.012 0.000 0.931 136 Q CA 0.773 56.566 55.803 -0.017 0.000 0.885 136 Q CB 0.145 28.869 28.738 -0.024 0.000 0.991 136 Q HN 0.457 nan 8.270 nan 0.000 0.498 137 Q N -0.008 119.783 119.800 -0.016 0.000 2.016 137 Q HA -0.120 4.222 4.340 0.004 0.000 0.200 137 Q C 2.059 178.055 176.000 -0.007 0.000 0.978 137 Q CA 1.843 57.640 55.803 -0.011 0.000 0.833 137 Q CB 0.019 28.749 28.738 -0.013 0.000 0.895 137 Q HN 0.308 nan 8.270 nan 0.000 0.427 138 R N -0.851 119.644 120.500 -0.008 0.000 2.119 138 R HA 0.084 4.426 4.340 0.004 0.000 0.222 138 R C 1.249 177.547 176.300 -0.002 0.000 1.088 138 R CA 0.726 56.823 56.100 -0.005 0.000 0.984 138 R CB 0.099 30.395 30.300 -0.006 0.000 0.884 138 R HN 0.392 nan 8.270 nan 0.000 0.447 139 G N 0.639 109.437 108.800 -0.002 0.000 2.136 139 G HA2 -0.241 3.722 3.960 0.004 0.000 0.242 139 G HA3 -0.241 3.722 3.960 0.004 0.000 0.242 139 G C 0.472 175.374 174.900 0.005 0.000 0.989 139 G CA -0.191 44.910 45.100 0.002 0.000 0.682 139 G HN 0.591 nan 8.290 nan 0.000 0.522 140 G N -0.722 108.079 108.800 0.002 0.000 2.794 140 G HA2 0.368 4.331 3.960 0.004 0.000 0.249 140 G HA3 0.368 4.331 3.960 0.004 0.000 0.249 140 G C 0.770 175.675 174.900 0.009 0.000 1.236 140 G CA 0.469 45.571 45.100 0.003 0.000 0.880 140 G HN 0.472 nan 8.290 nan 0.000 0.586 141 E N -0.679 119.526 120.200 0.009 0.000 2.318 141 E HA -0.011 4.342 4.350 0.004 0.000 0.193 141 E C 1.051 177.657 176.600 0.010 0.000 0.998 141 E CA -0.058 56.352 56.400 0.016 0.000 0.859 141 E CB 0.204 29.912 29.700 0.014 0.000 0.812 141 E HN 0.682 nan 8.360 nan 0.000 0.492 142 E N 1.787 121.986 120.200 -0.001 0.000 2.481 142 E HA -0.062 4.291 4.350 0.004 0.000 0.263 142 E C -0.315 176.300 176.600 0.026 0.000 0.992 142 E CA 0.434 56.830 56.400 -0.007 0.000 0.938 142 E CB 0.524 30.223 29.700 -0.002 0.000 0.933 142 E HN -0.010 nan 8.360 nan 0.000 0.453 143 R N 3.258 123.782 120.500 0.041 0.000 2.808 143 R HA 0.581 4.924 4.340 0.004 0.000 0.272 143 R C -0.826 175.680 176.300 0.343 0.000 0.995 143 R CA -0.931 55.270 56.100 0.169 0.000 0.917 143 R CB 1.190 31.627 30.300 0.227 0.000 1.217 143 R HN 0.445 nan 8.270 nan 0.000 0.471 144 L N 0.594 122.069 121.223 0.420 0.000 2.327 144 L HA 0.592 4.935 4.340 0.004 0.000 0.258 144 L C -1.237 175.859 176.870 0.378 0.000 1.024 144 L CA -0.941 54.196 54.840 0.494 0.000 0.825 144 L CB 2.273 44.570 42.059 0.398 0.000 1.386 144 L HN 0.559 nan 8.230 nan 0.000 0.417 145 Y N 1.829 122.268 120.300 0.232 0.000 2.362 145 Y HA 0.405 4.957 4.550 0.004 0.000 0.326 145 Y C -1.188 174.734 175.900 0.035 0.000 1.083 145 Y CA -1.039 57.050 58.100 -0.018 0.000 1.073 145 Y CB 2.180 40.365 38.460 -0.459 0.000 1.211 145 Y HN 0.342 nan 8.280 nan 0.000 0.433 146 L N 5.667 126.949 121.223 0.098 0.000 2.289 146 L HA 0.502 4.845 4.340 0.004 0.000 0.285 146 L C -1.258 175.608 176.870 -0.007 0.000 1.049 146 L CA -0.334 54.386 54.840 -0.201 0.000 0.804 146 L CB 1.369 42.879 42.059 -0.915 0.000 1.195 146 L HN 0.651 nan 8.230 nan 0.000 0.428 147 Q N 4.173 124.016 119.800 0.072 0.000 2.275 147 Q HA 0.567 4.909 4.340 0.004 0.000 0.266 147 Q C -1.459 174.608 176.000 0.112 0.000 1.002 147 Q CA -0.618 55.222 55.803 0.062 0.000 0.761 147 Q CB 2.445 31.188 28.738 0.008 0.000 1.255 147 Q HN 0.597 nan 8.270 nan 0.000 0.446 148 Q N 0.822 120.690 119.800 0.113 0.000 2.340 148 Q HA 0.385 4.728 4.340 0.004 0.000 0.276 148 Q C -1.292 174.745 176.000 0.062 0.000 1.048 148 Q CA -0.248 55.622 55.803 0.112 0.000 0.832 148 Q CB 2.393 31.291 28.738 0.267 0.000 1.373 148 Q HN 0.543 nan 8.270 nan 0.000 0.409 149 T N 2.898 117.456 114.554 0.006 0.000 2.918 149 T HA 0.353 4.706 4.350 0.004 0.000 0.302 149 T C -0.057 174.601 174.700 -0.071 0.000 1.045 149 T CA -0.229 61.861 62.100 -0.017 0.000 1.114 149 T CB 0.205 69.053 68.868 -0.033 0.000 0.965 149 T HN 0.431 nan 8.240 nan 0.000 0.540 150 L N 4.474 125.625 121.223 -0.120 0.000 2.302 150 L HA 0.306 4.649 4.340 0.004 0.000 0.285 150 L C 0.783 177.356 176.870 -0.496 0.000 1.090 150 L CA -0.520 54.100 54.840 -0.365 0.000 0.866 150 L CB -0.188 41.556 42.059 -0.524 0.000 1.244 150 L HN 0.576 nan 8.230 nan 0.000 0.435 151 N N 0.856 119.354 118.700 -0.337 0.000 2.909 151 N HA 0.165 4.908 4.740 0.004 0.000 0.326 151 N C 0.277 175.651 175.510 -0.228 0.000 1.368 151 N CA -0.508 52.401 53.050 -0.234 0.000 0.797 151 N CB 0.737 39.137 38.487 -0.144 0.000 1.150 151 N HN 0.394 nan 8.380 nan 0.000 0.550 152 D N -0.122 120.204 120.400 -0.124 0.000 2.433 152 D HA 0.009 4.651 4.640 0.004 0.000 0.211 152 D C 0.839 177.089 176.300 -0.083 0.000 1.114 152 D CA 0.327 54.279 54.000 -0.080 0.000 0.837 152 D CB 0.267 41.045 40.800 -0.038 0.000 0.984 152 D HN 0.539 nan 8.370 nan 0.000 0.505 153 T N -1.286 113.204 114.554 -0.107 0.000 3.163 153 T HA 0.037 4.390 4.350 0.004 0.000 0.260 153 T C 1.144 175.775 174.700 -0.115 0.000 1.156 153 T CA 0.203 62.237 62.100 -0.110 0.000 1.072 153 T CB -0.424 68.363 68.868 -0.134 0.000 0.937 153 T HN -0.044 nan 8.240 nan 0.000 0.528 154 V N -1.907 117.942 119.914 -0.109 0.000 3.093 154 V HA 0.901 5.023 4.120 0.004 0.000 0.320 154 V C 0.982 177.034 176.094 -0.070 0.000 1.093 154 V CA -1.137 61.114 62.300 -0.082 0.000 1.016 154 V CB 0.566 32.338 31.823 -0.085 0.000 1.096 154 V HN 0.275 nan 8.190 nan 0.000 0.452 155 G N 0.202 108.959 108.800 -0.072 0.000 2.568 155 G HA2 0.049 4.011 3.960 0.004 0.000 0.231 155 G HA3 0.049 4.011 3.960 0.004 0.000 0.231 155 G C 0.631 175.497 174.900 -0.057 0.000 1.261 155 G CA 0.563 45.617 45.100 -0.078 0.000 0.855 155 G HN 1.133 nan 8.290 nan 0.000 0.576 156 R N 0.952 121.427 120.500 -0.041 0.000 2.083 156 R HA -0.108 4.234 4.340 0.004 0.000 0.237 156 R C 2.369 178.677 176.300 0.013 0.000 1.137 156 R CA 1.788 57.882 56.100 -0.010 0.000 0.951 156 R CB -0.237 30.058 30.300 -0.009 0.000 0.851 156 R HN 0.626 nan 8.270 nan 0.000 0.434 157 K N 0.002 120.396 120.400 -0.010 0.000 2.057 157 K HA -0.097 4.225 4.320 0.004 0.000 0.207 157 K C 2.015 178.679 176.600 0.107 0.000 1.049 157 K CA 1.181 57.491 56.287 0.037 0.000 0.931 157 K CB -0.050 32.430 32.500 -0.033 0.000 0.714 157 K HN 0.192 nan 8.250 nan 0.000 0.440 158 I N 0.902 121.487 120.570 0.026 0.000 2.361 158 I HA -0.190 3.983 4.170 0.004 0.000 0.251 158 I C 2.188 178.400 176.117 0.158 0.000 1.133 158 I CA 1.156 62.496 61.300 0.066 0.000 1.413 158 I CB -0.926 36.986 38.000 -0.146 0.000 1.073 158 I HN -0.077 nan 8.210 nan 0.000 0.424 159 V N 0.216 120.190 119.914 0.100 0.000 2.453 159 V HA -0.227 3.895 4.120 0.004 0.000 0.247 159 V C 2.589 178.814 176.094 0.218 0.000 1.048 159 V CA 1.150 63.541 62.300 0.152 0.000 1.049 159 V CB -0.420 31.452 31.823 0.082 0.000 0.672 159 V HN 0.266 nan 8.190 nan 0.000 0.457 160 M N -0.392 119.311 119.600 0.172 0.000 2.099 160 M HA -0.108 4.374 4.480 0.004 0.000 0.262 160 M C 2.013 178.428 176.300 0.192 0.000 1.067 160 M CA 1.532 56.930 55.300 0.163 0.000 1.124 160 M CB -1.400 31.283 32.600 0.139 0.000 1.353 160 M HN 0.316 nan 8.290 nan 0.000 0.410 161 D N -0.006 120.554 120.400 0.266 0.000 2.116 161 D HA -0.192 4.450 4.640 0.004 0.000 0.193 161 D C 1.839 178.194 176.300 0.092 0.000 0.998 161 D CA 1.149 55.327 54.000 0.296 0.000 0.836 161 D CB -0.540 40.623 40.800 0.605 0.000 0.951 161 D HN 0.301 nan 8.370 nan 0.000 0.449 162 F N 1.285 121.149 119.950 -0.144 0.000 2.126 162 F HA -0.124 4.406 4.527 0.004 0.000 0.299 162 F C 2.149 177.807 175.800 -0.236 0.000 1.096 162 F CA 1.072 58.705 58.000 -0.612 0.000 1.255 162 F CB -0.347 38.542 39.000 -0.185 0.000 0.997 162 F HN -0.098 nan 8.300 nan 0.000 0.479 163 L N -0.347 120.883 121.223 0.012 0.000 2.201 163 L HA -0.096 4.247 4.340 0.004 0.000 0.212 163 L C 2.482 179.463 176.870 0.185 0.000 1.105 163 L CA 1.087 55.979 54.840 0.086 0.000 0.775 163 L CB -1.240 40.880 42.059 0.102 0.000 0.913 163 L HN 0.335 nan 8.230 nan 0.000 0.440 164 G N -0.901 107.969 108.800 0.116 0.000 2.848 164 G HA2 -0.071 3.891 3.960 0.004 0.000 0.208 164 G HA3 -0.071 3.891 3.960 0.004 0.000 0.208 164 G C 0.530 175.551 174.900 0.202 0.000 1.152 164 G CA -0.370 44.826 45.100 0.161 0.000 0.789 164 G HN -0.006 nan 8.290 nan 0.000 0.531 165 F N 0.547 120.429 119.950 -0.112 0.000 2.539 165 F HA 0.162 4.691 4.527 0.003 0.000 0.340 165 F C 0.987 176.482 175.800 -0.508 0.000 1.185 165 F CA -1.469 56.269 58.000 -0.437 0.000 1.333 165 F CB 0.292 38.779 39.000 -0.856 0.000 1.152 165 F HN -0.009 nan 8.300 nan 0.000 0.602 166 N N 1.730 120.261 118.700 -0.281 0.000 3.050 166 N HA -0.037 4.706 4.740 0.004 0.000 0.289 166 N C 0.681 176.089 175.510 -0.169 0.000 1.209 166 N CA -0.049 52.894 53.050 -0.177 0.000 1.154 166 N CB -0.452 37.941 38.487 -0.156 0.000 1.444 166 N HN 0.479 nan 8.380 nan 0.000 0.529 167 W N 0.774 122.108 121.300 0.057 0.000 2.421 167 W HA -0.061 4.602 4.660 0.005 0.000 0.270 167 W C 2.187 178.708 176.519 0.003 0.000 1.233 167 W CA 0.155 57.521 57.345 0.034 0.000 1.226 167 W CB -0.177 29.294 29.460 0.018 0.000 1.121 167 W HN 0.487 nan 8.180 nan 0.000 0.579 168 N N -0.290 118.517 118.700 0.180 0.000 2.120 168 N HA -0.246 4.496 4.740 0.004 0.000 0.188 168 N C 1.675 177.194 175.510 0.015 0.000 1.024 168 N CA 1.703 54.805 53.050 0.086 0.000 0.852 168 N CB -0.615 37.910 38.487 0.064 0.000 1.003 168 N HN 0.256 nan 8.380 nan 0.000 0.424 169 W N 1.929 123.148 121.300 -0.135 0.000 2.380 169 W HA -0.021 4.643 4.660 0.006 0.000 0.317 169 W C 2.251 178.615 176.519 -0.257 0.000 1.196 169 W CA 1.063 58.279 57.345 -0.215 0.000 1.307 169 W CB -0.676 28.611 29.460 -0.287 0.000 1.157 169 W HN 0.020 nan 8.180 nan 0.000 0.483 170 I N 1.128 121.515 120.570 -0.305 0.000 2.286 170 I HA -0.364 3.809 4.170 0.004 0.000 0.248 170 I C 1.898 177.785 176.117 -0.382 0.000 1.115 170 I CA 1.694 62.672 61.300 -0.537 0.000 1.392 170 I CB -0.463 37.409 38.000 -0.213 0.000 1.065 170 I HN 0.027 nan 8.210 nan 0.000 0.418 171 N N 0.964 119.589 118.700 -0.126 0.000 2.120 171 N HA -0.237 4.506 4.740 0.004 0.000 0.188 171 N C 1.742 177.116 175.510 -0.226 0.000 1.024 171 N CA 1.173 54.183 53.050 -0.066 0.000 0.852 171 N CB -0.311 38.205 38.487 0.049 0.000 1.003 171 N HN 0.359 nan 8.380 nan 0.000 0.424 172 K N 0.608 120.822 120.400 -0.309 0.000 2.057 172 K HA -0.166 4.156 4.320 0.004 0.000 0.207 172 K C 1.966 178.268 176.600 -0.495 0.000 1.049 172 K CA 1.180 57.260 56.287 -0.345 0.000 0.931 172 K CB 0.055 32.353 32.500 -0.337 0.000 0.714 172 K HN -0.043 nan 8.250 nan 0.000 0.440 173 Q N 1.074 120.422 119.800 -0.754 0.000 2.020 173 Q HA -0.228 4.115 4.340 0.004 0.000 0.202 173 Q C 1.981 177.478 176.000 -0.838 0.000 0.982 173 Q CA 1.986 57.257 55.803 -0.886 0.000 0.838 173 Q CB -0.229 27.747 28.738 -1.270 0.000 0.899 173 Q HN 0.393 nan 8.270 nan 0.000 0.423 174 Q N -1.211 118.162 119.800 -0.712 0.000 2.152 174 Q HA -0.172 4.170 4.340 0.004 0.000 0.206 174 Q C 1.756 177.507 176.000 -0.414 0.000 0.985 174 Q CA 1.744 57.192 55.803 -0.592 0.000 0.863 174 Q CB -0.516 28.028 28.738 -0.324 0.000 0.904 174 Q HN 0.504 nan 8.270 nan 0.000 0.422 175 G N 1.495 110.099 108.800 -0.327 0.000 2.404 175 G HA2 -0.274 3.688 3.960 0.004 0.000 0.215 175 G HA3 -0.274 3.688 3.960 0.004 0.000 0.215 175 G C 1.393 176.136 174.900 -0.262 0.000 1.174 175 G CA 0.992 45.957 45.100 -0.225 0.000 0.780 175 G HN 0.556 nan 8.290 nan 0.000 0.537 176 K N -0.243 119.952 120.400 -0.341 0.000 2.211 176 K HA 0.060 4.383 4.320 0.004 0.000 0.203 176 K C 2.130 178.521 176.600 -0.349 0.000 1.050 176 K CA 0.555 56.658 56.287 -0.307 0.000 0.945 176 K CB -0.041 32.275 32.500 -0.307 0.000 0.732 176 K HN 0.001 nan 8.250 nan 0.000 0.451 177 R N 0.226 120.386 120.500 -0.566 0.000 2.275 177 R HA 0.074 4.416 4.340 0.004 0.000 0.199 177 R C 1.318 177.424 176.300 -0.323 0.000 0.989 177 R CA 0.877 56.604 56.100 -0.620 0.000 1.016 177 R CB -0.331 29.097 30.300 -1.453 0.000 0.918 177 R HN 0.639 nan 8.270 nan 0.000 0.473 178 G N 0.104 108.764 108.800 -0.234 0.000 2.159 178 G HA2 -0.208 3.754 3.960 0.004 0.000 0.256 178 G HA3 -0.208 3.754 3.960 0.004 0.000 0.256 178 G C -0.096 174.900 174.900 0.160 0.000 0.977 178 G CA 0.114 45.203 45.100 -0.019 0.000 0.652 178 G HN 0.117 nan 8.290 nan 0.000 0.531 179 W N 0.534 121.815 121.300 -0.031 0.000 2.124 179 W HA 0.514 5.176 4.660 0.004 0.000 0.356 179 W C 1.304 177.868 176.519 0.075 0.000 1.302 179 W CA 0.014 57.371 57.345 0.021 0.000 1.293 179 W CB -0.429 29.021 29.460 -0.017 0.000 1.199 179 W HN 0.378 nan 8.180 nan 0.000 0.606 180 G N 0.278 109.298 108.800 0.367 0.000 2.504 180 G HA2 0.370 4.332 3.960 0.004 0.000 0.257 180 G HA3 0.370 4.332 3.960 0.004 0.000 0.257 180 G C -0.397 174.710 174.900 0.346 0.000 1.451 180 G CA -0.716 44.544 45.100 0.267 0.000 1.059 180 G HN 0.506 nan 8.290 nan 0.000 0.550 181 Q N -1.261 118.690 119.800 0.253 0.000 2.417 181 Q HA 0.352 4.695 4.340 0.004 0.000 0.241 181 Q C -0.268 175.880 176.000 0.248 0.000 1.008 181 Q CA -0.745 55.208 55.803 0.250 0.000 0.901 181 Q CB 1.056 29.880 28.738 0.143 0.000 1.259 181 Q HN 0.344 nan 8.270 nan 0.000 0.489 182 L N 3.137 124.463 121.223 0.173 0.000 2.485 182 L HA 0.052 4.394 4.340 0.004 0.000 0.279 182 L C 0.934 177.791 176.870 -0.022 0.000 1.124 182 L CA 0.940 55.684 54.840 -0.159 0.000 0.888 182 L CB 0.437 42.469 42.059 -0.044 0.000 1.217 182 L HN 0.976 nan 8.230 nan 0.000 0.464 183 T N 0.361 114.903 114.554 -0.019 0.000 2.896 183 T HA 0.099 4.451 4.350 0.004 0.000 0.263 183 T C 0.845 175.568 174.700 0.039 0.000 1.050 183 T CA 0.766 62.878 62.100 0.020 0.000 1.140 183 T CB -0.089 68.783 68.868 0.006 0.000 0.877 183 T HN 0.567 nan 8.240 nan 0.000 0.457 184 S N 0.539 116.307 115.700 0.113 0.000 2.550 184 S HA 0.520 4.992 4.470 0.004 0.000 0.270 184 S C -2.130 172.627 174.600 0.263 0.000 1.145 184 S CA -0.948 57.361 58.200 0.181 0.000 0.852 184 S CB 1.688 64.976 63.200 0.147 0.000 1.119 184 S HN 0.454 nan 8.310 nan 0.000 0.465 185 N N 3.955 122.769 118.700 0.189 0.000 2.621 185 N HA 0.314 5.056 4.740 0.004 0.000 0.271 185 N C -1.823 173.715 175.510 0.046 0.000 1.181 185 N CA -0.208 52.877 53.050 0.059 0.000 0.805 185 N CB 0.607 39.179 38.487 0.142 0.000 1.351 185 N HN 0.642 nan 8.380 nan 0.000 0.539 186 L N 2.192 123.443 121.223 0.047 0.000 2.325 186 L HA 0.537 4.879 4.340 0.004 0.000 0.278 186 L C -0.121 176.749 176.870 -0.001 0.000 1.023 186 L CA -1.193 53.686 54.840 0.065 0.000 0.811 186 L CB 1.881 44.049 42.059 0.182 0.000 1.249 186 L HN 0.350 nan 8.230 nan 0.000 0.431 187 L N 3.918 125.177 121.223 0.060 0.000 2.275 187 L HA 0.569 4.911 4.340 0.004 0.000 0.288 187 L C -1.127 175.787 176.870 0.073 0.000 1.046 187 L CA 0.046 54.951 54.840 0.107 0.000 0.805 187 L CB 1.099 43.266 42.059 0.180 0.000 1.193 187 L HN 0.356 nan 8.230 nan 0.000 0.426 188 L N 6.615 127.873 121.223 0.058 0.000 2.385 188 L HA 0.589 4.931 4.340 0.004 0.000 0.273 188 L C -0.691 176.281 176.870 0.172 0.000 0.990 188 L CA -0.059 54.820 54.840 0.064 0.000 0.821 188 L CB 1.870 43.920 42.059 -0.015 0.000 1.279 188 L HN 0.496 nan 8.230 nan 0.000 0.412 189 I N 2.055 122.761 120.570 0.227 0.000 2.447 189 I HA 0.748 4.920 4.170 0.004 0.000 0.287 189 I C 0.261 176.567 176.117 0.315 0.000 1.023 189 I CA -0.352 61.101 61.300 0.255 0.000 1.083 189 I CB 1.910 40.045 38.000 0.225 0.000 1.245 189 I HN 0.688 nan 8.210 nan 0.000 0.434 190 G N 5.766 114.658 108.800 0.153 0.000 2.730 190 G HA2 0.776 4.738 3.960 0.004 0.000 0.289 190 G HA3 0.776 4.738 3.960 0.004 0.000 0.289 190 G C -0.986 173.842 174.900 -0.119 0.000 1.341 190 G CA -0.831 44.123 45.100 -0.243 0.000 0.932 190 G HN 0.372 nan 8.290 nan 0.000 0.481 191 M N 1.004 120.494 119.600 -0.184 0.000 2.478 191 M HA 0.277 4.760 4.480 0.004 0.000 0.327 191 M C 0.479 176.759 176.300 -0.033 0.000 1.187 191 M CA -0.653 54.616 55.300 -0.051 0.000 1.022 191 M CB 1.773 34.373 32.600 -0.001 0.000 1.629 191 M HN 0.765 nan 8.290 nan 0.000 0.461 192 E N 0.724 120.933 120.200 0.015 0.000 2.481 192 E HA 0.144 4.496 4.350 0.004 0.000 0.263 192 E C 0.748 177.380 176.600 0.053 0.000 0.992 192 E CA 0.622 57.047 56.400 0.042 0.000 0.938 192 E CB 0.182 29.913 29.700 0.051 0.000 0.933 192 E HN 0.903 nan 8.360 nan 0.000 0.453 193 G N 3.302 112.143 108.800 0.069 0.000 2.268 193 G HA2 -0.332 3.631 3.960 0.004 0.000 0.240 193 G HA3 -0.332 3.631 3.960 0.004 0.000 0.240 193 G C 0.128 175.123 174.900 0.157 0.000 1.010 193 G CA 0.164 45.316 45.100 0.087 0.000 0.618 193 G HN 0.716 nan 8.290 nan 0.000 0.516 194 N N 0.131 118.908 118.700 0.128 0.000 2.353 194 N HA 0.326 5.068 4.740 0.004 0.000 0.248 194 N C -0.530 175.125 175.510 0.242 0.000 1.240 194 N CA 0.770 53.929 53.050 0.181 0.000 0.862 194 N CB 0.980 39.349 38.487 -0.198 0.000 1.086 194 N HN 0.159 nan 8.380 nan 0.000 0.453 195 V N 1.910 122.050 119.914 0.376 0.000 2.623 195 V HA 0.201 4.323 4.120 0.004 0.000 0.304 195 V C -0.248 176.022 176.094 0.293 0.000 1.054 195 V CA -0.671 61.802 62.300 0.289 0.000 0.882 195 V CB 2.113 34.154 31.823 0.363 0.000 1.002 195 V HN 0.604 nan 8.190 nan 0.000 0.424 196 T N 7.411 122.077 114.554 0.187 0.000 2.753 196 T HA 0.401 4.753 4.350 0.004 0.000 0.297 196 T C -2.567 172.174 174.700 0.069 0.000 0.981 196 T CA -1.127 61.110 62.100 0.229 0.000 0.956 196 T CB 1.464 70.502 68.868 0.283 0.000 0.936 196 T HN 0.385 nan 8.240 nan 0.000 0.463 197 P HA 0.184 nan 4.420 nan 0.000 0.269 197 P C -0.423 176.959 177.300 0.135 0.000 1.217 197 P CA -0.419 62.701 63.100 0.032 0.000 0.783 197 P CB 0.382 32.105 31.700 0.037 0.000 0.898 198 A N 2.847 125.678 122.820 0.018 0.000 2.567 198 A HA 0.290 4.613 4.320 0.004 0.000 0.240 198 A C 0.418 178.225 177.584 0.371 0.000 1.053 198 A CA 0.803 52.942 52.037 0.170 0.000 0.755 198 A CB -0.781 18.245 19.000 0.044 0.000 0.978 198 A HN 0.815 nan 8.150 nan 0.000 0.507 199 H N -0.327 118.825 119.070 0.136 0.000 2.950 199 H HA 0.526 5.084 4.556 0.004 0.000 0.307 199 H C -1.577 173.539 175.328 -0.354 0.000 1.403 199 H CA -0.511 55.496 56.048 -0.069 0.000 1.145 199 H CB 0.431 30.074 29.762 -0.198 0.000 1.844 199 H HN 0.839 nan 8.280 nan 0.000 0.515 200 Y N -0.030 119.869 120.300 -0.669 0.000 2.562 200 Y HA 0.722 5.274 4.550 0.004 0.000 0.343 200 Y C -1.242 174.499 175.900 -0.265 0.000 1.025 200 Y CA -0.976 56.772 58.100 -0.588 0.000 1.082 200 Y CB 1.735 39.683 38.460 -0.854 0.000 1.264 200 Y HN 0.490 nan 8.280 nan 0.000 0.478 201 D N 0.888 121.286 120.400 -0.002 0.000 2.419 201 D HA 0.197 4.839 4.640 0.004 0.000 0.234 201 D C -0.401 175.748 176.300 -0.251 0.000 1.014 201 D CA -0.552 53.374 54.000 -0.123 0.000 0.919 201 D CB 2.146 42.960 40.800 0.024 0.000 1.366 201 D HN 0.844 nan 8.370 nan 0.000 0.490 202 E N -0.048 119.940 120.200 -0.352 0.000 2.476 202 E HA 0.022 4.375 4.350 0.004 0.000 0.191 202 E C 0.041 176.453 176.600 -0.313 0.000 1.064 202 E CA 0.252 56.335 56.400 -0.528 0.000 0.866 202 E CB 0.598 30.082 29.700 -0.361 0.000 0.952 202 E HN 0.296 nan 8.360 nan 0.000 0.492 203 Q N 0.517 120.203 119.800 -0.189 0.000 2.359 203 Q HA 0.275 4.617 4.340 0.004 0.000 0.275 203 Q C -0.196 175.746 176.000 -0.096 0.000 1.082 203 Q CA -0.916 54.827 55.803 -0.100 0.000 0.849 203 Q CB 1.436 30.167 28.738 -0.011 0.000 1.377 203 Q HN -0.025 nan 8.270 nan 0.000 0.452 204 Q N 1.439 121.079 119.800 -0.266 0.000 2.373 204 Q HA 0.256 4.599 4.340 0.004 0.000 0.255 204 Q C -0.647 175.199 176.000 -0.257 0.000 0.980 204 Q CA 0.175 55.677 55.803 -0.501 0.000 0.882 204 Q CB 0.645 28.524 28.738 -1.431 0.000 1.249 204 Q HN 0.447 nan 8.270 nan 0.000 0.438 205 N N 0.966 119.470 118.700 -0.327 0.000 2.287 205 N HA 0.406 5.148 4.740 0.004 0.000 0.289 205 N C -2.063 173.289 175.510 -0.263 0.000 1.066 205 N CA -0.415 52.447 53.050 -0.313 0.000 0.841 205 N CB 0.947 39.217 38.487 -0.361 0.000 1.599 205 N HN 0.241 nan 8.380 nan 0.000 0.476 206 F N 2.531 122.562 119.950 0.135 0.000 2.449 206 F HA 0.457 4.987 4.527 0.005 0.000 0.342 206 F C -0.607 175.296 175.800 0.173 0.000 1.127 206 F CA -0.829 57.310 58.000 0.232 0.000 0.975 206 F CB 1.013 40.176 39.000 0.272 0.000 1.146 206 F HN 0.365 nan 8.300 nan 0.000 0.444 207 F N 3.914 123.953 119.950 0.148 0.000 2.308 207 F HA 0.703 5.232 4.527 0.004 0.000 0.370 207 F C -0.199 175.629 175.800 0.047 0.000 1.100 207 F CA -0.701 57.306 58.000 0.013 0.000 1.108 207 F CB 0.407 39.371 39.000 -0.060 0.000 1.293 207 F HN 0.506 nan 8.300 nan 0.000 0.478 208 A N 5.688 128.456 122.820 -0.086 0.000 2.294 208 A HA 0.428 4.750 4.320 0.004 0.000 0.316 208 A C -0.383 177.042 177.584 -0.265 0.000 1.359 208 A CA -0.596 51.366 52.037 -0.125 0.000 0.956 208 A CB 0.416 19.361 19.000 -0.092 0.000 1.155 208 A HN 0.713 nan 8.150 nan 0.000 0.544 209 Q N 2.015 121.709 119.800 -0.176 0.000 2.327 209 Q HA 0.532 4.874 4.340 0.004 0.000 0.254 209 Q C 0.032 175.911 176.000 -0.203 0.000 0.952 209 Q CA 0.416 56.112 55.803 -0.178 0.000 0.884 209 Q CB 0.716 29.422 28.738 -0.053 0.000 1.224 209 Q HN 0.692 nan 8.270 nan 0.000 0.422 210 I N 1.442 121.896 120.570 -0.193 0.000 3.873 210 I HA 0.251 4.423 4.170 0.004 0.000 0.284 210 I C 0.164 176.184 176.117 -0.160 0.000 1.186 210 I CA -0.043 61.135 61.300 -0.202 0.000 1.362 210 I CB 0.532 38.415 38.000 -0.194 0.000 1.432 210 I HN 0.441 nan 8.210 nan 0.000 0.454 211 K N 0.868 121.203 120.400 -0.108 0.000 2.468 211 K HA 0.536 4.859 4.320 0.004 0.000 0.252 211 K C -0.366 176.169 176.600 -0.109 0.000 0.932 211 K CA 0.099 56.333 56.287 -0.089 0.000 0.794 211 K CB 1.949 34.456 32.500 0.011 0.000 1.241 211 K HN 0.199 nan 8.250 nan 0.000 0.428 212 G N 1.794 110.488 108.800 -0.177 0.000 2.782 212 G HA2 -0.260 3.703 3.960 0.004 0.000 0.228 212 G HA3 -0.260 3.703 3.960 0.004 0.000 0.228 212 G C -1.628 173.057 174.900 -0.358 0.000 1.372 212 G CA -0.481 44.536 45.100 -0.140 0.000 0.862 212 G HN 0.478 nan 8.290 nan 0.000 0.547 213 Y N 0.165 120.497 120.300 0.053 0.000 2.446 213 Y HA 0.708 5.260 4.550 0.003 0.000 0.345 213 Y C 0.727 176.634 175.900 0.012 0.000 0.984 213 Y CA -0.688 57.420 58.100 0.015 0.000 1.058 213 Y CB 2.403 40.847 38.460 -0.026 0.000 1.220 213 Y HN 0.525 nan 8.280 nan 0.000 0.455 214 K N 2.291 122.788 120.400 0.161 0.000 2.443 214 K HA 0.449 4.771 4.320 0.004 0.000 0.252 214 K C -1.010 175.623 176.600 0.056 0.000 0.933 214 K CA -1.075 55.297 56.287 0.143 0.000 0.792 214 K CB 2.656 35.310 32.500 0.255 0.000 1.185 214 K HN 0.600 nan 8.250 nan 0.000 0.425 215 R N 2.460 122.986 120.500 0.043 0.000 2.221 215 R HA 0.294 4.636 4.340 0.004 0.000 0.327 215 R C -1.212 175.140 176.300 0.088 0.000 1.033 215 R CA -0.298 55.816 56.100 0.023 0.000 0.887 215 R CB 0.446 30.782 30.300 0.061 0.000 1.057 215 R HN 0.608 nan 8.270 nan 0.000 0.455 216 C N 6.738 126.060 119.300 0.037 0.000 2.298 216 C HA 0.493 4.956 4.460 0.004 0.000 0.323 216 C C -0.112 174.928 174.990 0.084 0.000 1.284 216 C CA -0.830 58.199 59.018 0.019 0.000 1.577 216 C CB 0.045 27.692 27.740 -0.155 0.000 2.249 216 C HN 0.760 nan 8.230 nan 0.000 0.497 217 I N 4.571 125.241 120.570 0.167 0.000 2.355 217 I HA 0.386 4.559 4.170 0.004 0.000 0.288 217 I C -0.673 175.435 176.117 -0.015 0.000 0.999 217 I CA -0.242 61.105 61.300 0.079 0.000 1.163 217 I CB 0.868 38.971 38.000 0.173 0.000 1.316 217 I HN 0.325 nan 8.210 nan 0.000 0.454 218 L N 6.853 128.026 121.223 -0.083 0.000 2.331 218 L HA 0.589 4.932 4.340 0.004 0.000 0.275 218 L C -0.833 175.964 176.870 -0.122 0.000 1.022 218 L CA -0.219 54.681 54.840 0.100 0.000 0.812 218 L CB 1.196 43.429 42.059 0.290 0.000 1.257 218 L HN 0.263 nan 8.230 nan 0.000 0.435 219 F N 2.637 122.852 119.950 0.443 0.000 2.539 219 F HA 0.534 5.063 4.527 0.005 0.000 0.318 219 F C -2.115 173.667 175.800 -0.029 0.000 1.135 219 F CA -2.021 56.100 58.000 0.201 0.000 0.915 219 F CB 1.670 40.669 39.000 -0.001 0.000 1.176 219 F HN 0.300 nan 8.300 nan 0.000 0.440 220 P HA 0.105 nan 4.420 nan 0.000 0.270 220 P C -2.371 174.654 177.300 -0.458 0.000 1.223 220 P CA -1.256 61.100 63.100 -1.240 0.000 0.785 220 P CB 0.750 31.909 31.700 -0.902 0.000 0.923 221 P HA -0.200 nan 4.420 nan 0.000 0.217 221 P C 0.858 178.161 177.300 0.004 0.000 1.148 221 P CA 1.706 64.742 63.100 -0.107 0.000 0.828 221 P CB -0.363 31.265 31.700 -0.119 0.000 0.783 222 D N -1.296 119.054 120.400 -0.083 0.000 2.371 222 D HA -0.136 4.506 4.640 0.004 0.000 0.234 222 D C 1.080 177.364 176.300 -0.025 0.000 1.049 222 D CA 0.671 54.646 54.000 -0.041 0.000 0.907 222 D CB -0.867 39.900 40.800 -0.055 0.000 0.891 222 D HN 0.219 nan 8.370 nan 0.000 0.531 223 Q N -0.790 118.993 119.800 -0.028 0.000 2.220 223 Q HA 0.104 4.447 4.340 0.004 0.000 0.205 223 Q C 0.883 176.770 176.000 -0.190 0.000 0.865 223 Q CA -0.472 55.244 55.803 -0.144 0.000 0.960 223 Q CB -0.152 28.440 28.738 -0.244 0.000 1.097 223 Q HN 0.341 nan 8.270 nan 0.000 0.493 224 F N 2.636 122.513 119.950 -0.122 0.000 2.087 224 F HA -0.289 4.240 4.527 0.004 0.000 0.299 224 F C 1.694 177.333 175.800 -0.269 0.000 1.100 224 F CA 1.956 59.918 58.000 -0.063 0.000 1.226 224 F CB 0.344 39.341 39.000 -0.004 0.000 0.983 224 F HN 0.124 nan 8.300 nan 0.000 0.479 225 E N -1.090 119.121 120.200 0.018 0.000 2.333 225 E HA -0.196 4.157 4.350 0.004 0.000 0.198 225 E C 1.889 178.132 176.600 -0.595 0.000 1.007 225 E CA 1.088 57.365 56.400 -0.206 0.000 0.845 225 E CB -0.292 29.368 29.700 -0.066 0.000 0.766 225 E HN 0.448 nan 8.360 nan 0.000 0.507 226 C N -0.420 118.564 119.300 -0.526 0.000 2.912 226 C HA 0.237 4.699 4.460 0.004 0.000 0.274 226 C C 1.840 176.525 174.990 -0.508 0.000 1.248 226 C CA -0.238 58.498 59.018 -0.472 0.000 1.694 226 C CB -0.287 27.252 27.740 -0.335 0.000 2.024 226 C HN 0.355 nan 8.230 nan 0.000 0.605 227 L N -1.409 119.341 121.223 -0.789 0.000 2.664 227 L HA 0.225 4.567 4.340 0.004 0.000 0.233 227 L C -0.113 176.406 176.870 -0.584 0.000 1.113 227 L CA -0.041 54.316 54.840 -0.806 0.000 0.896 227 L CB -0.166 40.909 42.059 -1.640 0.000 1.163 227 L HN 0.248 nan 8.230 nan 0.000 0.497 228 Y N 0.005 119.996 120.300 -0.515 0.000 2.982 228 Y HA -0.189 4.364 4.550 0.004 0.000 0.192 228 Y C -1.924 173.755 175.900 -0.369 0.000 1.397 228 Y CA -1.103 56.751 58.100 -0.411 0.000 0.844 228 Y CB -1.905 36.313 38.460 -0.403 0.000 1.290 228 Y HN 0.192 nan 8.280 nan 0.000 0.408 229 P HA -0.017 nan 4.420 nan 0.000 0.270 229 P C 0.125 177.448 177.300 0.038 0.000 1.223 229 P CA 0.060 63.230 63.100 0.117 0.000 0.785 229 P CB 0.772 32.641 31.700 0.283 0.000 0.923 230 Y N 0.969 121.265 120.300 -0.007 0.000 2.385 230 Y HA 0.116 4.669 4.550 0.004 0.000 0.346 230 Y C -1.197 174.707 175.900 0.007 0.000 1.270 230 Y CA -1.171 56.871 58.100 -0.095 0.000 1.472 230 Y CB -1.140 37.150 38.460 -0.283 0.000 1.354 230 Y HN 0.326 nan 8.280 nan 0.000 0.611 231 P HA -0.058 nan 4.420 nan 0.000 0.266 231 P C 0.519 177.946 177.300 0.211 0.000 1.195 231 P CA 0.239 63.491 63.100 0.253 0.000 0.768 231 P CB 0.631 32.546 31.700 0.360 0.000 0.838 232 V N 2.282 122.290 119.914 0.157 0.000 2.469 232 V HA -0.264 3.859 4.120 0.004 0.000 0.251 232 V C 1.464 177.526 176.094 -0.054 0.000 1.064 232 V CA 2.032 64.342 62.300 0.017 0.000 1.066 232 V CB -1.427 30.352 31.823 -0.074 0.000 0.667 232 V HN 0.673 nan 8.190 nan 0.000 0.461 233 H N -2.603 116.583 119.070 0.193 0.000 2.551 233 H HA 0.090 4.649 4.556 0.004 0.000 0.266 233 H C 1.186 176.643 175.328 0.215 0.000 0.977 233 H CA 0.127 56.308 56.048 0.222 0.000 1.163 233 H CB -0.078 29.860 29.762 0.293 0.000 1.381 233 H HN 0.428 nan 8.280 nan 0.000 0.581 234 H N 0.939 119.990 119.070 -0.032 0.000 2.615 234 H HA 0.009 4.567 4.556 0.004 0.000 0.363 234 H C -1.716 173.302 175.328 -0.517 0.000 1.148 234 H CA -1.997 53.651 56.048 -0.666 0.000 1.401 234 H CB 1.562 30.845 29.762 -0.799 0.000 1.461 234 H HN 0.024 nan 8.280 nan 0.000 0.588 235 P HA -0.092 nan 4.420 nan 0.000 0.219 235 P C 0.645 177.709 177.300 -0.394 0.000 1.146 235 P CA 1.177 63.883 63.100 -0.655 0.000 0.808 235 P CB 0.195 31.196 31.700 -1.165 0.000 0.779 236 C N -1.044 118.075 119.300 -0.301 0.000 2.525 236 C HA 0.196 4.658 4.460 0.004 0.000 0.313 236 C C 0.877 175.711 174.990 -0.260 0.000 1.311 236 C CA -0.991 57.781 59.018 -0.411 0.000 1.725 236 C CB -2.341 24.802 27.740 -0.994 0.000 1.926 236 C HN 0.245 nan 8.230 nan 0.000 0.595 237 D N 0.935 121.246 120.400 -0.148 0.000 2.571 237 D HA -0.054 4.589 4.640 0.004 0.000 0.231 237 D C 1.114 177.316 176.300 -0.163 0.000 1.133 237 D CA 1.155 55.107 54.000 -0.079 0.000 0.862 237 D CB 0.418 41.162 40.800 -0.094 0.000 1.179 237 D HN 0.477 nan 8.370 nan 0.000 0.474 238 R N 0.086 120.477 120.500 -0.182 0.000 3.785 238 R HA -0.217 4.125 4.340 0.004 0.000 0.476 238 R C -0.070 176.084 176.300 -0.244 0.000 0.905 238 R CA 1.004 56.771 56.100 -0.555 0.000 1.412 238 R CB -1.555 28.222 30.300 -0.872 0.000 2.077 238 R HN 0.647 nan 8.270 nan 0.000 0.504 239 Q N 0.759 120.591 119.800 0.052 0.000 2.214 239 Q HA 0.435 4.777 4.340 0.004 0.000 0.251 239 Q C -0.110 176.148 176.000 0.430 0.000 0.936 239 Q CA -0.279 55.673 55.803 0.248 0.000 0.894 239 Q CB 1.971 30.805 28.738 0.161 0.000 1.252 239 Q HN 0.033 nan 8.270 nan 0.000 0.448 240 S N 0.840 116.786 115.700 0.410 0.000 2.565 240 S HA 0.013 4.485 4.470 0.004 0.000 0.276 240 S C 0.637 175.183 174.600 -0.090 0.000 1.326 240 S CA -0.088 58.188 58.200 0.126 0.000 1.045 240 S CB 0.748 63.946 63.200 -0.003 0.000 0.918 240 S HN 0.633 nan 8.310 nan 0.000 0.505 241 Q N 2.181 121.698 119.800 -0.472 0.000 2.432 241 Q HA 0.098 4.440 4.340 0.004 0.000 0.205 241 Q C 0.007 175.586 176.000 -0.701 0.000 0.945 241 Q CA 0.295 55.639 55.803 -0.764 0.000 0.924 241 Q CB 0.206 28.346 28.738 -0.996 0.000 1.016 241 Q HN 0.577 nan 8.270 nan 0.000 0.503 242 V N 2.209 121.667 119.914 -0.759 0.000 2.555 242 V HA -0.001 4.121 4.120 0.004 0.000 0.286 242 V C 0.056 176.012 176.094 -0.231 0.000 1.044 242 V CA -0.417 61.464 62.300 -0.698 0.000 1.026 242 V CB 1.067 32.292 31.823 -0.997 0.000 0.981 242 V HN 0.095 nan 8.190 nan 0.000 0.480 243 D N 3.761 124.076 120.400 -0.141 0.000 2.374 243 D HA 0.150 4.792 4.640 0.004 0.000 0.240 243 D C 0.695 177.073 176.300 0.130 0.000 1.229 243 D CA -0.292 53.733 54.000 0.040 0.000 0.895 243 D CB 0.599 41.421 40.800 0.037 0.000 1.046 243 D HN 0.343 nan 8.370 nan 0.000 0.498 244 F N 1.678 121.604 119.950 -0.040 0.000 2.250 244 F HA -0.134 4.395 4.527 0.004 0.000 0.301 244 F C 1.905 177.893 175.800 0.313 0.000 1.077 244 F CA 0.829 58.899 58.000 0.116 0.000 1.348 244 F CB -0.093 38.968 39.000 0.102 0.000 1.040 244 F HN 0.428 nan 8.300 nan 0.000 0.509 245 D N -1.172 119.500 120.400 0.453 0.000 2.349 245 D HA -0.034 4.608 4.640 0.004 0.000 0.215 245 D C 0.368 176.784 176.300 0.194 0.000 1.016 245 D CA 0.621 54.833 54.000 0.354 0.000 0.870 245 D CB -0.069 40.933 40.800 0.337 0.000 0.917 245 D HN 0.171 nan 8.370 nan 0.000 0.524 246 N N 0.459 119.231 118.700 0.120 0.000 2.884 246 N HA 0.113 4.856 4.740 0.004 0.000 0.211 246 N C -2.973 172.485 175.510 -0.087 0.000 1.442 246 N CA -1.065 52.000 53.050 0.026 0.000 0.757 246 N CB 0.806 39.312 38.487 0.033 0.000 1.461 246 N HN -0.255 nan 8.380 nan 0.000 0.557 247 P HA 0.109 nan 4.420 nan 0.000 0.267 247 P C -0.600 176.369 177.300 -0.552 0.000 1.205 247 P CA 0.119 62.952 63.100 -0.446 0.000 0.765 247 P CB 0.547 31.933 31.700 -0.524 0.000 0.828 248 D N 2.735 122.966 120.400 -0.282 0.000 2.468 248 D HA 0.044 4.687 4.640 0.004 0.000 0.218 248 D C 0.232 176.409 176.300 -0.204 0.000 1.155 248 D CA -0.359 53.508 54.000 -0.221 0.000 0.924 248 D CB 0.110 40.817 40.800 -0.156 0.000 1.029 248 D HN 0.238 nan 8.370 nan 0.000 0.515 249 Y N 1.722 122.031 120.300 0.015 0.000 2.497 249 Y HA -0.056 4.496 4.550 0.004 0.000 0.292 249 Y C 2.011 177.872 175.900 -0.064 0.000 1.137 249 Y CA 0.604 58.717 58.100 0.022 0.000 1.285 249 Y CB -0.013 38.479 38.460 0.055 0.000 0.991 249 Y HN 0.473 nan 8.280 nan 0.000 0.556 250 E N -0.239 119.955 120.200 -0.010 0.000 2.112 250 E HA -0.094 4.259 4.350 0.004 0.000 0.190 250 E C 2.015 178.470 176.600 -0.242 0.000 0.979 250 E CA 0.696 57.044 56.400 -0.086 0.000 0.814 250 E CB -0.069 29.576 29.700 -0.091 0.000 0.762 250 E HN 0.461 nan 8.360 nan 0.000 0.460 251 R N -0.183 120.021 120.500 -0.493 0.000 2.173 251 R HA 0.076 4.419 4.340 0.004 0.000 0.208 251 R C 0.128 175.729 176.300 -1.165 0.000 1.035 251 R CA 0.489 56.040 56.100 -0.915 0.000 1.004 251 R CB 0.374 29.824 30.300 -1.417 0.000 0.917 251 R HN 0.048 nan 8.270 nan 0.000 0.462 252 F N 0.937 120.663 119.950 -0.372 0.000 2.564 252 F HA 0.317 4.847 4.527 0.004 0.000 0.329 252 F C -1.734 174.059 175.800 -0.011 0.000 1.458 252 F CA -2.930 54.692 58.000 -0.630 0.000 1.117 252 F CB 1.137 39.708 39.000 -0.715 0.000 1.383 252 F HN -0.173 nan 8.300 nan 0.000 0.571 253 P HA -0.222 nan 4.420 nan 0.000 0.216 253 P C 0.893 178.379 177.300 0.310 0.000 1.153 253 P CA 1.579 64.829 63.100 0.249 0.000 0.858 253 P CB 0.404 32.188 31.700 0.140 0.000 0.789 254 N N -1.130 117.813 118.700 0.405 0.000 2.571 254 N HA -0.076 4.666 4.740 0.004 0.000 0.189 254 N C 1.280 176.930 175.510 0.234 0.000 1.154 254 N CA 0.216 53.416 53.050 0.249 0.000 0.907 254 N CB -0.745 37.824 38.487 0.135 0.000 0.977 254 N HN 0.155 nan 8.380 nan 0.000 0.449 255 F N 1.956 122.061 119.950 0.259 0.000 2.546 255 F HA -0.042 4.487 4.527 0.004 0.000 0.298 255 F C 1.955 177.812 175.800 0.095 0.000 1.120 255 F CA 0.888 58.954 58.000 0.109 0.000 1.456 255 F CB 0.127 39.220 39.000 0.156 0.000 1.088 255 F HN 0.035 nan 8.300 nan 0.000 0.572 256 Q N -0.587 119.272 119.800 0.097 0.000 2.435 256 Q HA -0.081 4.262 4.340 0.004 0.000 0.207 256 Q C 0.854 176.767 176.000 -0.144 0.000 0.956 256 Q CA 1.144 56.882 55.803 -0.108 0.000 0.917 256 Q CB -0.176 28.433 28.738 -0.215 0.000 0.997 256 Q HN 0.520 nan 8.270 nan 0.000 0.497 257 N N -0.799 117.819 118.700 -0.138 0.000 2.236 257 N HA 0.074 4.816 4.740 0.004 0.000 0.196 257 N C -0.499 174.896 175.510 -0.193 0.000 1.114 257 N CA -0.162 52.808 53.050 -0.133 0.000 0.859 257 N CB 1.139 39.572 38.487 -0.090 0.000 0.982 257 N HN -0.087 nan 8.380 nan 0.000 0.493 258 V N 1.611 121.322 119.914 -0.339 0.000 2.637 258 V HA 0.146 4.268 4.120 0.004 0.000 0.296 258 V C -0.373 175.591 176.094 -0.217 0.000 1.046 258 V CA 0.071 62.121 62.300 -0.417 0.000 1.066 258 V CB 0.854 32.136 31.823 -0.901 0.000 0.968 258 V HN -0.122 nan 8.190 nan 0.000 0.483 259 V N 6.481 126.342 119.914 -0.088 0.000 2.483 259 V HA 0.735 4.857 4.120 0.004 0.000 0.297 259 V C 0.503 176.596 176.094 -0.001 0.000 1.027 259 V CA -0.006 62.281 62.300 -0.022 0.000 0.855 259 V CB 1.412 33.186 31.823 -0.082 0.000 0.995 259 V HN 0.991 nan 8.190 nan 0.000 0.424 260 G N 2.513 111.265 108.800 -0.080 0.000 2.552 260 G HA2 0.659 4.621 3.960 0.004 0.000 0.324 260 G HA3 0.659 4.621 3.960 0.004 0.000 0.324 260 G C -1.823 172.873 174.900 -0.340 0.000 1.217 260 G CA -0.535 44.320 45.100 -0.409 0.000 0.989 260 G HN 0.468 nan 8.290 nan 0.000 0.490 261 Y N -0.252 119.964 120.300 -0.139 0.000 2.341 261 Y HA 0.496 5.049 4.550 0.004 0.000 0.338 261 Y C 0.429 176.315 175.900 -0.023 0.000 0.965 261 Y CA -0.546 57.556 58.100 0.002 0.000 1.108 261 Y CB 2.113 40.633 38.460 0.100 0.000 1.180 261 Y HN 0.556 nan 8.280 nan 0.000 0.458 262 E N 1.352 121.643 120.200 0.151 0.000 2.299 262 E HA 0.734 5.087 4.350 0.004 0.000 0.265 262 E C -1.334 175.327 176.600 0.102 0.000 0.911 262 E CA -0.607 55.861 56.400 0.113 0.000 0.789 262 E CB 2.260 32.032 29.700 0.120 0.000 1.246 262 E HN 0.612 nan 8.360 nan 0.000 0.427 263 T N 0.869 115.462 114.554 0.066 0.000 2.827 263 T HA 0.318 4.670 4.350 0.004 0.000 0.328 263 T C -1.947 172.735 174.700 -0.030 0.000 1.598 263 T CA -0.511 61.615 62.100 0.042 0.000 1.043 263 T CB 1.360 70.254 68.868 0.043 0.000 1.447 263 T HN 0.169 nan 8.240 nan 0.000 0.491 264 V N 3.954 123.807 119.914 -0.102 0.000 2.378 264 V HA 0.592 4.715 4.120 0.004 0.000 0.288 264 V C 0.309 176.359 176.094 -0.074 0.000 1.016 264 V CA -0.679 61.459 62.300 -0.270 0.000 0.840 264 V CB 1.242 32.485 31.823 -0.967 0.000 0.994 264 V HN 0.781 nan 8.190 nan 0.000 0.431 265 V N 2.878 122.813 119.914 0.036 0.000 2.539 265 V HA 1.054 5.177 4.120 0.004 0.000 0.292 265 V C 0.422 176.597 176.094 0.134 0.000 1.045 265 V CA 0.058 62.426 62.300 0.114 0.000 0.945 265 V CB 1.254 33.167 31.823 0.149 0.000 0.993 265 V HN 0.841 nan 8.190 nan 0.000 0.464 266 G N 2.675 111.523 108.800 0.080 0.000 2.816 266 G HA2 0.722 4.684 3.960 0.004 0.000 0.288 266 G HA3 0.722 4.684 3.960 0.004 0.000 0.288 266 G C -3.229 171.547 174.900 -0.208 0.000 1.334 266 G CA -2.118 42.837 45.100 -0.242 0.000 0.978 266 G HN 0.649 nan 8.290 nan 0.000 0.493 267 P HA 0.152 nan 4.420 nan 0.000 0.257 267 P C 0.967 178.185 177.300 -0.138 0.000 1.162 267 P CA 2.095 65.071 63.100 -0.206 0.000 0.762 267 P CB 0.675 32.256 31.700 -0.198 0.000 0.753 268 G N 2.463 111.171 108.800 -0.154 0.000 2.254 268 G HA2 -0.177 3.785 3.960 0.004 0.000 0.225 268 G HA3 -0.177 3.785 3.960 0.004 0.000 0.225 268 G C -0.099 174.719 174.900 -0.138 0.000 1.003 268 G CA -0.372 44.645 45.100 -0.138 0.000 0.622 268 G HN 0.495 nan 8.290 nan 0.000 0.507 269 D N 0.565 120.910 120.400 -0.091 0.000 2.345 269 D HA 0.519 5.161 4.640 0.004 0.000 0.247 269 D C 0.136 176.399 176.300 -0.062 0.000 1.108 269 D CA 0.113 54.077 54.000 -0.060 0.000 0.894 269 D CB 2.103 42.912 40.800 0.015 0.000 1.203 269 D HN 0.189 nan 8.370 nan 0.000 0.430 270 V N 2.810 122.681 119.914 -0.072 0.000 2.444 270 V HA 0.223 4.346 4.120 0.004 0.000 0.294 270 V C -0.345 175.825 176.094 0.126 0.000 1.022 270 V CA -0.897 61.394 62.300 -0.015 0.000 0.850 270 V CB 1.735 33.437 31.823 -0.202 0.000 0.992 270 V HN 0.309 nan 8.190 nan 0.000 0.426 271 L N 6.039 127.407 121.223 0.242 0.000 2.282 271 L HA 0.547 4.890 4.340 0.004 0.000 0.288 271 L C -0.875 176.163 176.870 0.281 0.000 1.033 271 L CA -0.270 54.689 54.840 0.198 0.000 0.807 271 L CB 1.061 43.161 42.059 0.069 0.000 1.209 271 L HN 0.654 nan 8.230 nan 0.000 0.423 272 Y N 6.518 126.884 120.300 0.109 0.000 2.404 272 Y HA 0.511 5.064 4.550 0.004 0.000 0.344 272 Y C -0.602 175.159 175.900 -0.232 0.000 0.995 272 Y CA -1.122 56.963 58.100 -0.025 0.000 1.201 272 Y CB 0.391 38.880 38.460 0.048 0.000 1.151 272 Y HN 0.534 nan 8.280 nan 0.000 0.517 273 I N 10.364 130.507 120.570 -0.712 0.000 2.337 273 I HA 0.286 4.459 4.170 0.004 0.000 0.285 273 I C -2.281 173.201 176.117 -1.059 0.000 1.041 273 I CA -2.187 58.628 61.300 -0.809 0.000 1.199 273 I CB 0.972 38.619 38.000 -0.589 0.000 1.370 273 I HN 0.496 nan 8.210 nan 0.000 0.470 274 P HA 0.043 nan 4.420 nan 0.000 0.269 274 P C -0.166 176.950 177.300 -0.307 0.000 1.215 274 P CA -0.401 62.136 63.100 -0.939 0.000 0.780 274 P CB 0.433 31.609 31.700 -0.874 0.000 0.898 275 M N 1.494 120.996 119.600 -0.163 0.000 2.250 275 M HA 0.096 4.579 4.480 0.004 0.000 0.337 275 M C -0.317 176.092 176.300 0.180 0.000 1.161 275 M CA 0.499 55.760 55.300 -0.065 0.000 1.088 275 M CB -0.602 31.935 32.600 -0.105 0.000 1.639 275 M HN 0.479 nan 8.290 nan 0.000 0.447 276 Y N -1.313 119.040 120.300 0.087 0.000 4.894 276 Y HA -0.213 4.340 4.550 0.004 0.000 0.270 276 Y C -0.458 175.425 175.900 -0.027 0.000 0.930 276 Y CA 1.082 59.186 58.100 0.006 0.000 1.814 276 Y CB -1.730 36.703 38.460 -0.045 0.000 1.235 276 Y HN 0.793 nan 8.280 nan 0.000 0.480 277 W N 1.236 122.555 121.300 0.032 0.000 2.238 277 W HA 0.367 5.030 4.660 0.005 0.000 0.321 277 W C 0.173 176.804 176.519 0.185 0.000 1.293 277 W CA -0.407 57.002 57.345 0.107 0.000 1.204 277 W CB 0.151 29.629 29.460 0.029 0.000 1.167 277 W HN -0.034 nan 8.180 nan 0.000 0.553 278 W N 4.601 126.130 121.300 0.381 0.000 2.170 278 W HA 0.225 4.888 4.660 0.004 0.000 0.336 278 W C 0.535 177.286 176.519 0.387 0.000 1.283 278 W CA 0.232 57.765 57.345 0.314 0.000 1.224 278 W CB 0.245 29.908 29.460 0.338 0.000 1.132 278 W HN 0.233 nan 8.180 nan 0.000 0.571 279 H N 0.131 119.379 119.070 0.298 0.000 2.954 279 H HA 0.324 4.882 4.556 0.004 0.000 0.361 279 H C -1.906 173.549 175.328 0.211 0.000 1.122 279 H CA -1.002 55.158 56.048 0.188 0.000 1.217 279 H CB 1.297 31.055 29.762 -0.006 0.000 1.776 279 H HN 0.665 nan 8.280 nan 0.000 0.533 280 H N 3.364 122.561 119.070 0.212 0.000 2.589 280 H HA 0.503 5.061 4.556 0.004 0.000 0.335 280 H C -1.168 174.264 175.328 0.174 0.000 1.019 280 H CA -0.684 55.458 56.048 0.156 0.000 1.213 280 H CB 0.708 30.564 29.762 0.158 0.000 1.472 280 H HN 0.468 nan 8.280 nan 0.000 0.508 281 I N 5.255 125.786 120.570 -0.064 0.000 2.465 281 I HA 0.261 4.434 4.170 0.004 0.000 0.291 281 I C -0.449 175.678 176.117 0.017 0.000 1.014 281 I CA -0.735 60.590 61.300 0.042 0.000 1.093 281 I CB 1.393 39.486 38.000 0.156 0.000 1.267 281 I HN 0.825 nan 8.210 nan 0.000 0.431 282 E N 3.561 123.832 120.200 0.118 0.000 2.292 282 E HA 0.528 4.880 4.350 0.004 0.000 0.272 282 E C -1.464 175.233 176.600 0.163 0.000 0.881 282 E CA -0.739 55.757 56.400 0.160 0.000 0.754 282 E CB 1.873 31.714 29.700 0.234 0.000 1.201 282 E HN 0.343 nan 8.360 nan 0.000 0.425 283 S N 3.009 118.796 115.700 0.145 0.000 2.474 283 S HA 0.167 4.640 4.470 0.004 0.000 0.276 283 S C 0.160 174.824 174.600 0.107 0.000 1.227 283 S CA -0.689 57.582 58.200 0.119 0.000 1.050 283 S CB 0.057 63.298 63.200 0.069 0.000 0.939 283 S HN 0.376 nan 8.310 nan 0.000 0.490 284 L N 3.520 124.804 121.223 0.103 0.000 2.593 284 L HA -0.011 4.331 4.340 0.004 0.000 0.287 284 L C 0.342 177.264 176.870 0.087 0.000 1.243 284 L CA 0.711 55.602 54.840 0.085 0.000 0.890 284 L CB -0.305 41.803 42.059 0.082 0.000 1.134 284 L HN 0.548 nan 8.230 nan 0.000 0.502 285 L N 4.992 126.258 121.223 0.072 0.000 2.453 285 L HA 0.068 4.411 4.340 0.004 0.000 0.272 285 L C 0.886 177.796 176.870 0.066 0.000 1.182 285 L CA -0.152 54.722 54.840 0.057 0.000 0.858 285 L CB -0.052 42.029 42.059 0.035 0.000 1.120 285 L HN 0.709 nan 8.230 nan 0.000 0.474 286 N N 2.559 121.293 118.700 0.058 0.000 2.727 286 N HA -0.171 4.571 4.740 0.004 0.000 0.249 286 N C 0.648 176.207 175.510 0.082 0.000 1.048 286 N CA 0.992 54.078 53.050 0.060 0.000 0.714 286 N CB -0.924 37.594 38.487 0.051 0.000 0.959 286 N HN 0.996 nan 8.380 nan 0.000 0.544 287 G N -1.135 107.722 108.800 0.096 0.000 3.192 287 G HA2 0.500 4.462 3.960 0.004 0.000 0.239 287 G HA3 0.500 4.462 3.960 0.004 0.000 0.239 287 G C 0.867 175.841 174.900 0.123 0.000 1.084 287 G CA 0.918 46.099 45.100 0.134 0.000 0.784 287 G HN 0.811 nan 8.290 nan 0.000 0.540 288 G N 0.318 109.170 108.800 0.087 0.000 2.760 288 G HA2 -0.073 3.890 3.960 0.004 0.000 0.246 288 G HA3 -0.073 3.890 3.960 0.004 0.000 0.246 288 G C 0.231 175.170 174.900 0.066 0.000 1.359 288 G CA -0.362 44.781 45.100 0.071 0.000 0.861 288 G HN 1.135 nan 8.290 nan 0.000 0.541 289 I N -1.329 119.276 120.570 0.058 0.000 2.882 289 I HA 0.681 4.853 4.170 0.004 0.000 0.286 289 I C 0.873 177.034 176.117 0.073 0.000 1.139 289 I CA 0.111 61.447 61.300 0.060 0.000 1.379 289 I CB 1.208 39.251 38.000 0.072 0.000 1.410 289 I HN 1.049 nan 8.210 nan 0.000 0.594 290 T N 3.219 117.819 114.554 0.076 0.000 2.885 290 T HA 0.772 5.125 4.350 0.004 0.000 0.285 290 T C -0.515 174.251 174.700 0.110 0.000 1.019 290 T CA -0.751 61.397 62.100 0.080 0.000 1.010 290 T CB 1.754 70.676 68.868 0.090 0.000 1.022 290 T HN 0.571 nan 8.240 nan 0.000 0.466 291 I N 1.507 122.126 120.570 0.082 0.000 2.619 291 I HA 0.555 4.727 4.170 0.004 0.000 0.292 291 I C -0.541 175.580 176.117 0.005 0.000 1.100 291 I CA -0.740 60.624 61.300 0.106 0.000 1.043 291 I CB 2.693 40.800 38.000 0.178 0.000 1.239 291 I HN 0.757 nan 8.210 nan 0.000 0.420 292 T N 4.229 118.764 114.554 -0.032 0.000 2.894 292 T HA 0.553 4.905 4.350 0.004 0.000 0.309 292 T C -1.035 173.552 174.700 -0.189 0.000 1.208 292 T CA -0.571 61.390 62.100 -0.232 0.000 1.016 292 T CB 2.720 71.298 68.868 -0.483 0.000 1.192 292 T HN 0.186 nan 8.240 nan 0.000 0.491 293 V N 2.656 122.406 119.914 -0.274 0.000 2.483 293 V HA 0.494 4.617 4.120 0.004 0.000 0.297 293 V C -0.647 175.214 176.094 -0.388 0.000 1.027 293 V CA -0.864 61.292 62.300 -0.241 0.000 0.855 293 V CB 1.852 33.579 31.823 -0.160 0.000 0.995 293 V HN 0.815 nan 8.190 nan 0.000 0.424 294 N N 3.294 121.712 118.700 -0.469 0.000 2.466 294 N HA 0.743 5.486 4.740 0.004 0.000 0.294 294 N C -1.359 173.742 175.510 -0.683 0.000 1.129 294 N CA -0.308 52.392 53.050 -0.583 0.000 0.931 294 N CB 1.529 39.415 38.487 -1.002 0.000 1.193 294 N HN 0.496 nan 8.380 nan 0.000 0.500 295 F N 0.790 120.512 119.950 -0.380 0.000 2.518 295 F HA 0.465 4.994 4.527 0.004 0.000 0.323 295 F C -0.604 175.038 175.800 -0.262 0.000 1.129 295 F CA -0.765 57.169 58.000 -0.110 0.000 0.920 295 F CB 1.307 40.447 39.000 0.233 0.000 1.160 295 F HN 0.148 nan 8.300 nan 0.000 0.440 296 W N 3.493 124.818 121.300 0.041 0.000 2.632 296 W HA 0.485 5.148 4.660 0.005 0.000 0.328 296 W C -1.368 174.991 176.519 -0.268 0.000 1.044 296 W CA -1.271 56.040 57.345 -0.056 0.000 1.225 296 W CB 1.898 31.312 29.460 -0.077 0.000 1.396 296 W HN 0.428 nan 8.180 nan 0.000 0.499 297 Y N 1.216 121.619 120.300 0.172 0.000 2.462 297 Y HA 0.283 4.835 4.550 0.004 0.000 0.346 297 Y C 0.514 176.377 175.900 -0.061 0.000 0.976 297 Y CA -1.132 57.023 58.100 0.092 0.000 1.044 297 Y CB 1.984 40.520 38.460 0.127 0.000 1.230 297 Y HN 0.100 nan 8.280 nan 0.000 0.455 298 K N 1.366 121.852 120.400 0.144 0.000 2.382 298 K HA 0.282 4.605 4.320 0.004 0.000 0.275 298 K C 0.579 177.179 176.600 -0.000 0.000 1.009 298 K CA -0.161 56.155 56.287 0.049 0.000 0.970 298 K CB 0.595 33.143 32.500 0.080 0.000 0.934 298 K HN 0.921 nan 8.250 nan 0.000 0.479 299 G N 0.967 109.726 108.800 -0.069 0.000 2.683 299 G HA2 0.311 4.273 3.960 0.004 0.000 0.260 299 G HA3 0.311 4.273 3.960 0.004 0.000 0.260 299 G C -0.396 174.569 174.900 0.108 0.000 1.238 299 G CA -0.517 44.530 45.100 -0.089 0.000 0.934 299 G HN 0.695 nan 8.290 nan 0.000 0.534 300 A N 0.158 123.106 122.820 0.212 0.000 2.386 300 A HA 0.574 4.897 4.320 0.004 0.000 0.248 300 A C -1.832 175.838 177.584 0.142 0.000 1.082 300 A CA -0.742 51.423 52.037 0.213 0.000 0.789 300 A CB -0.239 18.899 19.000 0.231 0.000 1.025 300 A HN 0.523 nan 8.150 nan 0.000 0.490 301 P HA 0.252 nan 4.420 nan 0.000 0.271 301 P C 0.019 177.367 177.300 0.080 0.000 1.216 301 P CA -0.036 63.117 63.100 0.088 0.000 0.776 301 P CB 0.391 32.135 31.700 0.072 0.000 0.881 302 T N 1.413 116.009 114.554 0.070 0.000 2.866 302 T HA 0.151 4.504 4.350 0.004 0.000 0.293 302 T C -1.651 173.071 174.700 0.037 0.000 1.005 302 T CA -1.062 61.069 62.100 0.051 0.000 1.162 302 T CB -0.997 67.888 68.868 0.028 0.000 0.968 302 T HN 0.239 nan 8.240 nan 0.000 0.530 307 E N 4.825 124.936 120.200 -0.148 0.000 2.249 307 E HA 0.538 4.890 4.350 0.004 0.000 0.280 307 E C -1.328 175.137 176.600 -0.225 0.000 1.016 307 E CA -0.180 56.179 56.400 -0.068 0.000 0.830 307 E CB 1.043 30.734 29.700 -0.015 0.000 1.081 307 E HN 0.212 nan 8.360 nan 0.000 0.395 308 Y N 1.718 122.009 120.300 -0.015 0.000 2.488 308 Y HA 0.422 4.974 4.550 0.004 0.000 0.325 308 Y C -1.472 174.420 175.900 -0.013 0.000 1.204 308 Y CA -2.191 55.896 58.100 -0.021 0.000 1.229 308 Y CB 0.218 38.665 38.460 -0.021 0.000 1.274 308 Y HN 0.455 nan 8.280 nan 0.000 0.493 309 P HA 0.237 nan 4.420 nan 0.000 0.275 309 P C -0.900 176.382 177.300 -0.029 0.000 1.228 309 P CA -0.332 62.836 63.100 0.113 0.000 0.786 309 P CB 1.000 32.741 31.700 0.068 0.000 0.927 310 L N 1.881 123.047 121.223 -0.096 0.000 2.483 310 L HA 0.107 4.449 4.340 0.004 0.000 0.276 310 L C 1.248 178.016 176.870 -0.170 0.000 1.213 310 L CA -0.070 54.643 54.840 -0.212 0.000 0.843 310 L CB -0.032 41.883 42.059 -0.240 0.000 1.107 310 L HN 0.398 nan 8.230 nan 0.000 0.487 311 K N 1.263 121.522 120.400 -0.234 0.000 2.126 311 K HA 0.268 4.590 4.320 0.004 0.000 0.257 311 K C 0.928 177.357 176.600 -0.286 0.000 1.007 311 K CA -0.069 56.092 56.287 -0.211 0.000 0.928 311 K CB 0.902 33.267 32.500 -0.225 0.000 1.013 311 K HN 0.680 nan 8.250 nan 0.000 0.473 312 A N 1.841 124.557 122.820 -0.173 0.000 1.908 312 A HA -0.219 4.104 4.320 0.004 0.000 0.218 312 A C 1.988 179.404 177.584 -0.280 0.000 1.181 312 A CA 1.816 53.743 52.037 -0.182 0.000 0.627 312 A CB -1.012 17.928 19.000 -0.100 0.000 0.818 312 A HN 0.977 nan 8.150 nan 0.000 0.445 313 H N -0.850 118.056 119.070 -0.274 0.000 2.491 313 H HA -0.053 4.506 4.556 0.004 0.000 0.290 313 H C 1.614 176.570 175.328 -0.620 0.000 1.050 313 H CA 1.448 57.172 56.048 -0.540 0.000 1.309 313 H CB -0.435 29.028 29.762 -0.497 0.000 1.392 313 H HN 0.648 nan 8.280 nan 0.000 0.554 314 Q N 0.944 120.221 119.800 -0.873 0.000 2.172 314 Q HA -0.012 4.330 4.340 0.004 0.000 0.200 314 Q C 2.117 177.884 176.000 -0.389 0.000 0.964 314 Q CA 0.782 56.236 55.803 -0.583 0.000 0.855 314 Q CB 0.233 28.656 28.738 -0.525 0.000 0.918 314 Q HN 0.513 nan 8.270 nan 0.000 0.444 315 K N 0.016 120.195 120.400 -0.367 0.000 2.155 315 K HA -0.059 4.263 4.320 0.004 0.000 0.203 315 K C 2.034 178.428 176.600 -0.342 0.000 1.052 315 K CA 0.932 57.038 56.287 -0.301 0.000 0.948 315 K CB 0.106 32.441 32.500 -0.274 0.000 0.728 315 K HN 0.017 nan 8.250 nan 0.000 0.448 316 V N 1.545 121.218 119.914 -0.402 0.000 2.358 316 V HA -0.237 3.885 4.120 0.004 0.000 0.246 316 V C 2.379 178.345 176.094 -0.212 0.000 1.047 316 V CA 2.023 64.095 62.300 -0.381 0.000 1.035 316 V CB -0.650 30.966 31.823 -0.344 0.000 0.658 316 V HN 0.325 nan 8.190 nan 0.000 0.452 317 A N -0.117 122.547 122.820 -0.260 0.000 1.933 317 A HA -0.179 4.143 4.320 0.004 0.000 0.218 317 A C 2.191 179.737 177.584 -0.063 0.000 1.175 317 A CA 1.895 53.880 52.037 -0.086 0.000 0.628 317 A CB -0.541 18.394 19.000 -0.108 0.000 0.814 317 A HN 0.513 nan 8.150 nan 0.000 0.444 318 I N -0.879 119.616 120.570 -0.124 0.000 2.252 318 I HA -0.289 3.883 4.170 0.004 0.000 0.245 318 I C 2.710 178.782 176.117 -0.075 0.000 1.102 318 I CA 1.435 62.679 61.300 -0.094 0.000 1.385 318 I CB -0.294 37.634 38.000 -0.120 0.000 1.064 318 I HN 0.361 nan 8.210 nan 0.000 0.414 319 M N -0.165 119.366 119.600 -0.115 0.000 2.117 319 M HA -0.187 4.296 4.480 0.004 0.000 0.262 319 M C 2.463 178.767 176.300 0.007 0.000 1.065 319 M CA 1.760 57.009 55.300 -0.084 0.000 1.114 319 M CB -0.448 32.037 32.600 -0.192 0.000 1.361 319 M HN 0.123 nan 8.290 nan 0.000 0.408 320 R N 0.132 120.656 120.500 0.040 0.000 2.081 320 R HA -0.105 4.237 4.340 0.004 0.000 0.235 320 R C 1.980 178.308 176.300 0.046 0.000 1.131 320 R CA 1.257 57.408 56.100 0.085 0.000 0.960 320 R CB -0.531 29.851 30.300 0.137 0.000 0.856 320 R HN 0.431 nan 8.270 nan 0.000 0.436 321 N N 0.906 119.625 118.700 0.031 0.000 2.120 321 N HA -0.115 4.627 4.740 0.004 0.000 0.188 321 N C 1.903 177.433 175.510 0.032 0.000 1.024 321 N CA 1.179 54.245 53.050 0.027 0.000 0.852 321 N CB -0.134 38.363 38.487 0.017 0.000 1.003 321 N HN 0.210 nan 8.380 nan 0.000 0.424 322 I N 1.663 122.247 120.570 0.024 0.000 2.163 322 I HA -0.254 3.919 4.170 0.004 0.000 0.243 322 I C 2.033 178.192 176.117 0.069 0.000 1.085 322 I CA 1.239 62.559 61.300 0.034 0.000 1.347 322 I CB -0.244 37.764 38.000 0.013 0.000 1.044 322 I HN 0.176 nan 8.210 nan 0.000 0.408 323 E N 0.820 121.068 120.200 0.081 0.000 2.085 323 E HA -0.249 4.103 4.350 0.004 0.000 0.194 323 E C 2.189 178.900 176.600 0.184 0.000 0.994 323 E CA 1.264 57.745 56.400 0.134 0.000 0.801 323 E CB -0.044 29.729 29.700 0.122 0.000 0.743 323 E HN 0.441 nan 8.360 nan 0.000 0.453 324 K N 0.308 120.756 120.400 0.080 0.000 2.026 324 K HA -0.088 4.235 4.320 0.004 0.000 0.208 324 K C 2.228 178.926 176.600 0.163 0.000 1.048 324 K CA 1.413 57.758 56.287 0.096 0.000 0.929 324 K CB -0.087 32.426 32.500 0.022 0.000 0.713 324 K HN 0.128 nan 8.250 nan 0.000 0.439 325 M N 0.349 120.012 119.600 0.104 0.000 2.159 325 M HA -0.166 4.317 4.480 0.004 0.000 0.263 325 M C 2.130 178.483 176.300 0.089 0.000 1.063 325 M CA 1.114 56.464 55.300 0.083 0.000 1.110 325 M CB -0.389 32.245 32.600 0.056 0.000 1.374 325 M HN 0.107 nan 8.290 nan 0.000 0.411 326 L N 0.797 122.083 121.223 0.105 0.000 2.056 326 L HA -0.012 4.331 4.340 0.004 0.000 0.207 326 L C 2.547 179.462 176.870 0.075 0.000 1.078 326 L CA 1.904 56.797 54.840 0.088 0.000 0.749 326 L CB -1.485 40.633 42.059 0.099 0.000 0.901 326 L HN 0.275 nan 8.230 nan 0.000 0.433 327 G N -1.601 107.272 108.800 0.122 0.000 2.448 327 G HA2 -0.208 3.754 3.960 0.004 0.000 0.219 327 G HA3 -0.208 3.754 3.960 0.004 0.000 0.219 327 G C 1.482 176.372 174.900 -0.015 0.000 1.127 327 G CA 0.631 45.706 45.100 -0.040 0.000 0.766 327 G HN 0.486 nan 8.290 nan 0.000 0.552 328 E N 0.202 120.437 120.200 0.058 0.000 2.086 328 E HA 0.148 4.501 4.350 0.004 0.000 0.190 328 E C 2.910 179.524 176.600 0.024 0.000 0.975 328 E CA 0.479 56.903 56.400 0.041 0.000 0.813 328 E CB -0.053 29.683 29.700 0.060 0.000 0.768 328 E HN 0.358 nan 8.360 nan 0.000 0.457 329 A N 1.236 124.074 122.820 0.030 0.000 1.933 329 A HA -0.116 4.207 4.320 0.004 0.000 0.218 329 A C 2.068 179.659 177.584 0.011 0.000 1.175 329 A CA 1.012 53.062 52.037 0.022 0.000 0.628 329 A CB -0.454 18.563 19.000 0.028 0.000 0.814 329 A HN 0.131 nan 8.150 nan 0.000 0.444 330 L N -1.342 119.884 121.223 0.005 0.000 2.558 330 L HA 0.177 4.519 4.340 0.004 0.000 0.225 330 L C 1.758 178.616 176.870 -0.019 0.000 1.128 330 L CA 0.487 55.323 54.840 -0.006 0.000 0.868 330 L CB -0.281 41.772 42.059 -0.010 0.000 1.006 330 L HN 0.569 nan 8.230 nan 0.000 0.454 331 G N 1.486 110.274 108.800 -0.021 0.000 2.155 331 G HA2 -0.364 3.599 3.960 0.004 0.000 0.257 331 G HA3 -0.364 3.599 3.960 0.004 0.000 0.257 331 G C 0.070 174.941 174.900 -0.048 0.000 0.983 331 G CA 0.593 45.677 45.100 -0.026 0.000 0.676 331 G HN 0.595 nan 8.290 nan 0.000 0.528 332 N N -1.300 117.355 118.700 -0.075 0.000 2.999 332 N HA 0.388 5.130 4.740 0.004 0.000 0.244 332 N C -1.296 174.113 175.510 -0.168 0.000 1.106 332 N CA -0.626 52.357 53.050 -0.111 0.000 1.018 332 N CB 1.275 39.711 38.487 -0.084 0.000 1.600 332 N HN -0.116 nan 8.380 nan 0.000 0.621 333 P HA -0.198 nan 4.420 nan 0.000 0.219 333 P C 0.476 177.647 177.300 -0.215 0.000 1.146 333 P CA 1.195 64.052 63.100 -0.404 0.000 0.808 333 P CB 0.351 31.671 31.700 -0.633 0.000 0.779 334 Q N 0.083 119.754 119.800 -0.215 0.000 2.364 334 Q HA -0.100 4.243 4.340 0.004 0.000 0.207 334 Q C 1.796 177.746 176.000 -0.082 0.000 0.970 334 Q CA 0.990 56.682 55.803 -0.184 0.000 0.888 334 Q CB -0.310 28.304 28.738 -0.207 0.000 0.951 334 Q HN 0.549 nan 8.270 nan 0.000 0.469 335 E N -0.145 120.016 120.200 -0.066 0.000 2.442 335 E HA -0.019 4.334 4.350 0.004 0.000 0.195 335 E C 1.940 178.545 176.600 0.008 0.000 1.030 335 E CA -0.012 56.374 56.400 -0.024 0.000 0.869 335 E CB 0.374 30.059 29.700 -0.025 0.000 0.857 335 E HN 0.054 nan 8.360 nan 0.000 0.505 336 V N 1.060 120.985 119.914 0.018 0.000 2.252 336 V HA -0.295 3.827 4.120 0.004 0.000 0.249 336 V C 2.380 178.524 176.094 0.083 0.000 1.056 336 V CA 2.281 64.622 62.300 0.068 0.000 1.022 336 V CB -1.055 30.843 31.823 0.126 0.000 0.641 336 V HN 0.412 nan 8.190 nan 0.000 0.445 337 G N 0.219 109.075 108.800 0.093 0.000 2.459 337 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 337 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 337 G C -0.177 174.766 174.900 0.071 0.000 1.183 337 G CA 1.216 46.374 45.100 0.096 0.000 0.776 337 G HN 0.517 nan 8.290 nan 0.000 0.552 338 P HA -0.073 nan 4.420 nan 0.000 0.215 338 P C 2.016 179.343 177.300 0.044 0.000 1.153 338 P CA 0.534 63.660 63.100 0.042 0.000 0.853 338 P CB -0.068 31.648 31.700 0.027 0.000 0.788 339 L N -1.156 120.094 121.223 0.044 0.000 2.046 339 L HA -0.131 4.212 4.340 0.004 0.000 0.208 339 L C 2.244 179.147 176.870 0.056 0.000 1.077 339 L CA 1.678 56.545 54.840 0.046 0.000 0.747 339 L CB -1.187 40.897 42.059 0.042 0.000 0.896 339 L HN -0.120 nan 8.230 nan 0.000 0.432 340 L N -0.604 120.657 121.223 0.064 0.000 2.042 340 L HA -0.247 4.095 4.340 0.004 0.000 0.210 340 L C 2.347 179.261 176.870 0.072 0.000 1.076 340 L CA 1.272 56.153 54.840 0.067 0.000 0.749 340 L CB -0.794 41.311 42.059 0.077 0.000 0.893 340 L HN 0.400 nan 8.230 nan 0.000 0.432 341 N N -0.619 118.123 118.700 0.070 0.000 2.120 341 N HA -0.144 4.598 4.740 0.004 0.000 0.188 341 N C 1.819 177.370 175.510 0.067 0.000 1.024 341 N CA 1.835 54.926 53.050 0.069 0.000 0.852 341 N CB -0.321 38.202 38.487 0.060 0.000 1.003 341 N HN 0.280 nan 8.380 nan 0.000 0.424 342 T N 1.843 116.433 114.554 0.060 0.000 2.720 342 T HA -0.054 4.299 4.350 0.004 0.000 0.268 342 T C 2.083 176.827 174.700 0.073 0.000 1.037 342 T CA 1.009 63.142 62.100 0.056 0.000 1.144 342 T CB -0.081 68.814 68.868 0.046 0.000 0.864 342 T HN 0.226 nan 8.240 nan 0.000 0.444 343 M N -0.063 119.590 119.600 0.089 0.000 2.159 343 M HA 0.002 4.485 4.480 0.004 0.000 0.263 343 M C 2.089 178.514 176.300 0.208 0.000 1.063 343 M CA 1.612 56.992 55.300 0.132 0.000 1.110 343 M CB -0.439 32.232 32.600 0.119 0.000 1.374 343 M HN 0.250 nan 8.290 nan 0.000 0.411 344 I N -0.608 120.067 120.570 0.176 0.000 2.429 344 I HA -0.100 4.073 4.170 0.004 0.000 0.247 344 I C 0.624 176.832 176.117 0.151 0.000 1.099 344 I CA 0.422 61.853 61.300 0.220 0.000 1.422 344 I CB -0.012 38.075 38.000 0.145 0.000 1.112 344 I HN 0.080 nan 8.210 nan 0.000 0.430 345 K N 1.694 122.151 120.400 0.095 0.000 2.453 345 K HA 0.123 4.445 4.320 0.004 0.000 0.280 345 K C 0.971 177.593 176.600 0.037 0.000 1.045 345 K CA 0.868 57.192 56.287 0.061 0.000 1.059 345 K CB 0.050 32.578 32.500 0.047 0.000 0.901 345 K HN 0.445 nan 8.250 nan 0.000 0.475 346 G N 2.864 111.679 108.800 0.024 0.000 2.168 346 G HA2 -0.339 3.624 3.960 0.004 0.000 0.263 346 G HA3 -0.339 3.624 3.960 0.004 0.000 0.263 346 G C 0.767 175.645 174.900 -0.038 0.000 0.977 346 G CA 0.691 45.789 45.100 -0.002 0.000 0.659 346 G HN 0.709 nan 8.290 nan 0.000 0.533 347 R N -2.375 118.098 120.500 -0.044 0.000 2.302 347 R HA 0.320 4.662 4.340 0.004 0.000 0.187 347 R C 1.374 177.483 176.300 -0.319 0.000 0.904 347 R CA 0.706 56.687 56.100 -0.197 0.000 1.105 347 R CB 0.368 30.553 30.300 -0.191 0.000 1.239 347 R HN 0.417 nan 8.270 nan 0.000 0.620 348 Y N 0.720 121.029 120.300 0.015 0.000 2.563 348 Y HA 0.216 4.768 4.550 0.004 0.000 0.250 348 Y C 0.268 176.179 175.900 0.018 0.000 1.126 348 Y CA -0.936 57.173 58.100 0.015 0.000 1.231 348 Y CB 0.622 39.092 38.460 0.016 0.000 1.288 348 Y HN 0.095 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.789 118.700 0.148 0.000 1.763 349 N HA 0.000 4.742 4.740 0.004 0.000 0.220 349 N CA 0.000 53.110 53.050 0.101 0.000 0.885 349 N CB 0.000 38.542 38.487 0.091 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667