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 2uyl_1_X DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPPS LPVSLGDQAS IScRSSQSIV HSNGDTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLEI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.007 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 L N 3.086 124.315 121.223 0.009 0.000 2.456 2 L HA 0.151 4.490 4.340 -0.002 0.000 0.277 2 L C -0.203 176.667 176.870 0.001 0.000 1.124 2 L CA -0.145 54.702 54.840 0.012 0.000 0.880 2 L CB 0.510 42.571 42.059 0.004 0.000 1.192 2 L HN 0.205 nan 8.230 nan 0.000 0.463 3 V N 6.066 125.991 119.914 0.019 0.000 2.432 3 V HA 0.314 4.433 4.120 -0.002 0.000 0.275 3 V C 0.375 176.490 176.094 0.034 0.000 1.043 3 V CA -0.545 61.772 62.300 0.029 0.000 0.925 3 V CB 1.427 33.273 31.823 0.038 0.000 0.985 3 V HN 0.594 nan 8.190 nan 0.000 0.466 4 M N 4.066 123.690 119.600 0.040 0.000 2.101 4 M HA 0.381 4.860 4.480 -0.002 0.000 0.340 4 M C -0.236 176.115 176.300 0.086 0.000 1.057 4 M CA -0.120 55.209 55.300 0.048 0.000 0.984 4 M CB 1.175 33.786 32.600 0.018 0.000 1.560 4 M HN 0.562 nan 8.290 nan 0.000 0.435 5 T N 3.518 118.128 114.554 0.093 0.000 2.772 5 T HA 0.427 4.777 4.350 -0.002 0.000 0.288 5 T C 0.077 174.852 174.700 0.126 0.000 0.994 5 T CA -0.578 61.584 62.100 0.102 0.000 0.951 5 T CB 1.254 70.172 68.868 0.085 0.000 0.933 5 T HN 0.487 nan 8.240 nan 0.000 0.447 6 Q N 2.247 122.130 119.800 0.139 0.000 2.241 6 Q HA 0.578 4.917 4.340 -0.002 0.000 0.254 6 Q C -0.242 175.835 176.000 0.129 0.000 0.917 6 Q CA -0.654 55.248 55.803 0.165 0.000 0.919 6 Q CB 1.356 30.206 28.738 0.187 0.000 1.237 6 Q HN 0.758 nan 8.270 nan 0.000 0.434 7 T N -0.229 114.402 114.554 0.128 0.000 2.912 7 T HA 0.573 4.922 4.350 -0.002 0.000 0.299 7 T C -2.648 172.100 174.700 0.080 0.000 1.052 7 T CA -1.911 60.243 62.100 0.090 0.000 0.996 7 T CB 1.697 70.609 68.868 0.073 0.000 1.070 7 T HN 0.301 nan 8.240 nan 0.000 0.465 8 P HA 0.309 nan 4.420 nan 0.000 0.274 8 P C -1.990 175.343 177.300 0.055 0.000 1.256 8 P CA -1.564 61.564 63.100 0.048 0.000 0.795 8 P CB 0.276 31.995 31.700 0.033 0.000 1.038 9 P HA -0.027 nan 4.420 nan 0.000 0.222 9 P C 0.448 177.773 177.300 0.042 0.000 1.153 9 P CA 1.199 64.326 63.100 0.046 0.000 0.798 9 P CB 0.290 32.014 31.700 0.041 0.000 0.796 10 S N -0.510 115.214 115.700 0.040 0.000 2.547 10 S HA 0.574 5.043 4.470 -0.002 0.000 0.281 10 S C -1.492 173.132 174.600 0.039 0.000 1.118 10 S CA -0.730 57.496 58.200 0.043 0.000 0.947 10 S CB 1.161 64.385 63.200 0.041 0.000 1.053 10 S HN -0.085 nan 8.310 nan 0.000 0.482 11 L N 5.520 126.770 121.223 0.044 0.000 2.427 11 L HA 0.639 4.978 4.340 -0.002 0.000 0.264 11 L C -2.615 174.280 176.870 0.041 0.000 0.989 11 L CA -1.690 53.167 54.840 0.029 0.000 0.865 11 L CB 2.055 44.116 42.059 0.003 0.000 1.209 11 L HN 0.517 nan 8.230 nan 0.000 0.430 12 P HA 0.367 nan 4.420 nan 0.000 0.286 12 P C -1.246 176.077 177.300 0.038 0.000 1.269 12 P CA -0.204 62.931 63.100 0.059 0.000 0.787 12 P CB 1.606 33.346 31.700 0.067 0.000 0.920 13 V N -0.145 119.791 119.914 0.036 0.000 2.971 13 V HA 0.596 4.715 4.120 -0.002 0.000 0.309 13 V C -0.057 176.042 176.094 0.008 0.000 1.130 13 V CA -0.936 61.370 62.300 0.011 0.000 0.964 13 V CB 1.601 33.415 31.823 -0.015 0.000 1.029 13 V HN 0.498 nan 8.190 nan 0.000 0.427 14 S N 2.213 117.911 115.700 -0.004 0.000 2.603 14 S HA 0.585 5.054 4.470 -0.002 0.000 0.268 14 S C -0.130 174.452 174.600 -0.030 0.000 1.317 14 S CA -0.457 57.734 58.200 -0.015 0.000 1.012 14 S CB 0.885 64.078 63.200 -0.012 0.000 0.926 14 S HN 1.007 nan 8.310 nan 0.000 0.539 15 L N 3.950 125.148 121.223 -0.042 0.000 2.499 15 L HA 0.436 4.775 4.340 -0.002 0.000 0.273 15 L C 1.366 178.209 176.870 -0.044 0.000 1.195 15 L CA 1.536 56.349 54.840 -0.045 0.000 0.882 15 L CB 0.074 42.101 42.059 -0.053 0.000 1.133 15 L HN 1.001 nan 8.230 nan 0.000 0.483 16 G N 2.218 110.988 108.800 -0.049 0.000 2.253 16 G HA2 -0.280 3.680 3.960 -0.002 0.000 0.251 16 G HA3 -0.280 3.680 3.960 -0.002 0.000 0.251 16 G C 0.313 175.178 174.900 -0.058 0.000 0.998 16 G CA 0.173 45.241 45.100 -0.053 0.000 0.621 16 G HN 0.658 nan 8.290 nan 0.000 0.524 17 D N 0.543 120.911 120.400 -0.054 0.000 2.352 17 D HA 0.444 5.083 4.640 -0.002 0.000 0.238 17 D C 0.777 177.030 176.300 -0.079 0.000 1.286 17 D CA 0.346 54.313 54.000 -0.056 0.000 0.923 17 D CB 0.381 41.154 40.800 -0.045 0.000 1.146 17 D HN 0.548 nan 8.370 nan 0.000 0.471 18 Q N -0.620 119.133 119.800 -0.079 0.000 2.222 18 Q HA 0.610 4.949 4.340 -0.002 0.000 0.252 18 Q C -1.555 174.382 176.000 -0.104 0.000 0.926 18 Q CA -0.770 54.971 55.803 -0.103 0.000 0.899 18 Q CB 1.367 30.050 28.738 -0.092 0.000 1.250 18 Q HN 0.442 nan 8.270 nan 0.000 0.441 19 A N 2.065 124.801 122.820 -0.139 0.000 2.414 19 A HA 0.706 5.025 4.320 -0.002 0.000 0.306 19 A C -1.276 176.207 177.584 -0.168 0.000 1.054 19 A CA -0.555 51.397 52.037 -0.142 0.000 0.724 19 A CB 2.203 21.108 19.000 -0.158 0.000 1.267 19 A HN 0.542 nan 8.150 nan 0.000 0.418 20 S N 1.330 116.946 115.700 -0.139 0.000 2.532 20 S HA 0.758 5.227 4.470 -0.002 0.000 0.299 20 S C -0.971 173.552 174.600 -0.128 0.000 1.105 20 S CA -0.480 57.635 58.200 -0.141 0.000 1.018 20 S CB 0.386 63.531 63.200 -0.091 0.000 1.021 20 S HN 0.532 nan 8.310 nan 0.000 0.483 21 I N 3.419 123.889 120.570 -0.166 0.000 2.498 21 I HA 0.467 4.636 4.170 -0.002 0.000 0.290 21 I C -0.152 175.983 176.117 0.029 0.000 1.032 21 I CA -0.715 60.531 61.300 -0.090 0.000 1.073 21 I CB 2.203 40.094 38.000 -0.181 0.000 1.251 21 I HN 0.625 nan 8.210 nan 0.000 0.426 22 S N 5.037 120.824 115.700 0.145 0.000 2.532 22 S HA 0.629 5.098 4.470 -0.002 0.000 0.301 22 S C -0.994 173.808 174.600 0.336 0.000 1.083 22 S CA -0.563 57.784 58.200 0.245 0.000 1.025 22 S CB 2.037 65.321 63.200 0.140 0.000 1.056 22 S HN 0.796 nan 8.310 nan 0.000 0.494 23 c N 3.508 122.350 118.600 0.404 0.000 2.397 23 c HA 0.766 5.335 4.570 -0.002 0.000 0.325 23 c C -0.753 173.508 174.090 0.284 0.000 1.201 23 c CA -0.445 56.075 56.329 0.319 0.000 1.377 23 c CB 0.234 42.887 42.510 0.238 0.000 2.038 23 c HN 1.065 nan 8.230 nan 0.000 0.457 24 R N 3.269 123.884 120.500 0.193 0.000 2.310 24 R HA 0.519 4.858 4.340 -0.002 0.000 0.324 24 R C 0.070 176.458 176.300 0.146 0.000 0.955 24 R CA 0.118 56.312 56.100 0.157 0.000 0.830 24 R CB 1.659 32.018 30.300 0.098 0.000 1.154 24 R HN 0.894 nan 8.270 nan 0.000 0.458 25 S N 0.906 116.716 115.700 0.184 0.000 2.586 25 S HA 0.106 4.575 4.470 -0.002 0.000 0.274 25 S C 1.002 175.659 174.600 0.094 0.000 1.281 25 S CA -0.342 57.937 58.200 0.133 0.000 1.035 25 S CB 1.684 64.991 63.200 0.178 0.000 0.962 25 S HN 0.627 nan 8.310 nan 0.000 0.512 26 S N 1.823 117.564 115.700 0.068 0.000 2.489 26 S HA 0.095 4.564 4.470 -0.002 0.000 0.228 26 S C 0.398 175.029 174.600 0.053 0.000 0.995 26 S CA 0.031 58.263 58.200 0.053 0.000 0.934 26 S CB -0.749 62.475 63.200 0.041 0.000 0.771 26 S HN 0.937 nan 8.310 nan 0.000 0.522 27 Q N 0.334 120.176 119.800 0.070 0.000 2.737 27 Q HA 0.580 4.919 4.340 -0.002 0.000 0.307 27 Q C -0.869 175.198 176.000 0.112 0.000 0.905 27 Q CA -0.922 54.926 55.803 0.076 0.000 0.753 27 Q CB 0.658 29.433 28.738 0.062 0.000 1.463 27 Q HN 0.141 nan 8.270 nan 0.000 0.455 28 S N -0.136 115.634 115.700 0.117 0.000 2.576 28 S HA 0.325 4.794 4.470 -0.002 0.000 0.272 28 S C 0.232 174.925 174.600 0.156 0.000 1.352 28 S CA -0.328 57.954 58.200 0.136 0.000 1.021 28 S CB 0.041 63.310 63.200 0.116 0.000 0.887 28 S HN 0.600 nan 8.310 nan 0.000 0.542 29 I N 1.569 122.199 120.570 0.099 0.000 3.491 29 I HA 0.166 4.335 4.170 -0.002 0.000 0.332 29 I C -0.965 175.103 176.117 -0.082 0.000 1.565 29 I CA -0.279 60.989 61.300 -0.053 0.000 1.050 29 I CB 0.886 38.857 38.000 -0.049 0.000 1.348 29 I HN 0.403 nan 8.210 nan 0.000 0.506 30 V N 1.788 121.696 119.914 -0.009 0.000 2.408 30 V HA 0.157 4.276 4.120 -0.002 0.000 0.267 30 V C 0.579 176.685 176.094 0.020 0.000 1.047 30 V CA -0.400 61.907 62.300 0.010 0.000 0.937 30 V CB 0.622 32.472 31.823 0.046 0.000 0.999 30 V HN 0.314 nan 8.190 nan 0.000 0.472 31 H N 3.578 122.622 119.070 -0.043 0.000 2.607 31 H HA 0.091 4.646 4.556 -0.002 0.000 0.367 31 H C 1.412 176.790 175.328 0.082 0.000 1.181 31 H CA 0.359 56.438 56.048 0.053 0.000 1.402 31 H CB 1.644 31.549 29.762 0.239 0.000 1.474 31 H HN 0.784 nan 8.280 nan 0.000 0.596 32 S N 2.031 117.539 115.700 -0.320 0.000 2.420 32 S HA -0.265 4.204 4.470 -0.002 0.000 0.237 32 S C 1.299 175.888 174.600 -0.019 0.000 1.023 32 S CA 1.491 59.597 58.200 -0.156 0.000 0.991 32 S CB -0.633 62.432 63.200 -0.225 0.000 0.792 32 S HN 0.834 nan 8.310 nan 0.000 0.488 33 N N 0.879 119.636 118.700 0.095 0.000 2.521 33 N HA 0.226 4.965 4.740 -0.002 0.000 0.188 33 N C 1.348 176.906 175.510 0.079 0.000 1.146 33 N CA 0.395 53.525 53.050 0.133 0.000 0.893 33 N CB -0.138 38.495 38.487 0.243 0.000 0.975 33 N HN 0.553 nan 8.380 nan 0.000 0.451 34 G N 0.449 109.282 108.800 0.055 0.000 2.284 34 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.230 34 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.230 34 G C -0.527 174.355 174.900 -0.030 0.000 1.021 34 G CA 0.127 45.236 45.100 0.016 0.000 0.619 34 G HN 0.434 nan 8.290 nan 0.000 0.510 35 D N 1.475 121.823 120.400 -0.087 0.000 2.304 35 D HA 0.541 5.180 4.640 -0.002 0.000 0.250 35 D C 0.210 176.293 176.300 -0.362 0.000 1.107 35 D CA 0.467 54.287 54.000 -0.300 0.000 0.885 35 D CB 1.228 41.677 40.800 -0.585 0.000 1.192 35 D HN 0.054 nan 8.370 nan 0.000 0.436 36 T N 2.740 117.117 114.554 -0.294 0.000 2.762 36 T HA 0.146 4.495 4.350 -0.002 0.000 0.303 36 T C 0.015 174.543 174.700 -0.286 0.000 0.977 36 T CA -0.273 61.701 62.100 -0.210 0.000 0.961 36 T CB -0.168 68.670 68.868 -0.051 0.000 0.944 36 T HN 0.203 nan 8.240 nan 0.000 0.481 37 Y N 3.509 123.723 120.300 -0.144 0.000 2.826 37 Y HA 0.375 4.925 4.550 -0.001 0.000 0.371 37 Y C 0.290 176.045 175.900 -0.242 0.000 1.252 37 Y CA -0.721 57.289 58.100 -0.149 0.000 1.813 37 Y CB 0.018 38.378 38.460 -0.166 0.000 1.913 37 Y HN 0.489 nan 8.280 nan 0.000 0.447 38 L N 2.068 123.165 121.223 -0.210 0.000 2.264 38 L HA 0.447 4.786 4.340 -0.002 0.000 0.289 38 L C -0.687 176.037 176.870 -0.243 0.000 1.044 38 L CA -0.122 54.479 54.840 -0.398 0.000 0.807 38 L CB 0.810 42.350 42.059 -0.865 0.000 1.192 38 L HN 0.339 nan 8.230 nan 0.000 0.425 39 E N 3.431 123.510 120.200 -0.203 0.000 2.299 39 E HA 0.421 4.770 4.350 -0.002 0.000 0.265 39 E C -1.886 174.516 176.600 -0.330 0.000 0.911 39 E CA -0.342 55.961 56.400 -0.162 0.000 0.789 39 E CB 1.580 31.244 29.700 -0.059 0.000 1.246 39 E HN 0.469 nan 8.360 nan 0.000 0.427 40 W N 1.552 122.731 121.300 -0.201 0.000 2.475 40 W HA 0.403 5.062 4.660 -0.001 0.000 0.320 40 W C -1.079 175.274 176.519 -0.277 0.000 1.022 40 W CA -0.495 56.815 57.345 -0.059 0.000 1.240 40 W CB 0.918 30.401 29.460 0.038 0.000 1.328 40 W HN 0.454 nan 8.180 nan 0.000 0.439 41 Y N 3.410 123.953 120.300 0.405 0.000 2.420 41 Y HA 0.614 5.163 4.550 -0.001 0.000 0.334 41 Y C -0.231 175.797 175.900 0.212 0.000 1.094 41 Y CA -1.270 56.980 58.100 0.249 0.000 1.126 41 Y CB 1.492 40.072 38.460 0.201 0.000 1.217 41 Y HN 0.160 nan 8.280 nan 0.000 0.462 42 L N 3.270 124.579 121.223 0.143 0.000 2.341 42 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 42 L C -1.035 175.804 176.870 -0.051 0.000 1.005 42 L CA -0.672 54.059 54.840 -0.182 0.000 0.818 42 L CB 1.870 43.673 42.059 -0.427 0.000 1.259 42 L HN 0.731 nan 8.230 nan 0.000 0.418 43 Q N 4.535 124.307 119.800 -0.047 0.000 2.339 43 Q HA 0.409 4.748 4.340 -0.002 0.000 0.268 43 Q C -1.159 174.820 176.000 -0.036 0.000 1.027 43 Q CA -0.653 55.153 55.803 0.006 0.000 0.759 43 Q CB 1.156 29.952 28.738 0.096 0.000 1.244 43 Q HN 0.639 nan 8.270 nan 0.000 0.464 44 K N 3.758 124.134 120.400 -0.040 0.000 2.126 44 K HA 0.378 4.697 4.320 -0.002 0.000 0.257 44 K C -2.441 174.155 176.600 -0.007 0.000 1.007 44 K CA -1.760 54.509 56.287 -0.029 0.000 0.928 44 K CB 0.488 32.974 32.500 -0.024 0.000 1.013 44 K HN 0.430 nan 8.250 nan 0.000 0.473 45 P HA -0.014 nan 4.420 nan 0.000 0.268 45 P C 0.604 177.910 177.300 0.009 0.000 1.204 45 P CA 0.573 63.682 63.100 0.015 0.000 0.768 45 P CB 0.639 32.354 31.700 0.025 0.000 0.842 46 G N 1.397 110.203 108.800 0.011 0.000 2.304 46 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 46 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 46 G C 0.299 175.195 174.900 -0.006 0.000 1.014 46 G CA 0.089 45.191 45.100 0.004 0.000 0.619 46 G HN 0.567 nan 8.290 nan 0.000 0.525 47 Q N 0.751 120.545 119.800 -0.009 0.000 2.195 47 Q HA 0.672 5.011 4.340 -0.002 0.000 0.250 47 Q C 0.671 176.655 176.000 -0.027 0.000 0.988 47 Q CA 0.135 55.929 55.803 -0.016 0.000 0.911 47 Q CB 1.311 30.041 28.738 -0.012 0.000 1.258 47 Q HN 0.496 nan 8.270 nan 0.000 0.475 48 S N 1.032 116.712 115.700 -0.034 0.000 2.600 48 S HA 0.378 4.847 4.470 -0.002 0.000 0.265 48 S C -2.324 172.249 174.600 -0.046 0.000 1.325 48 S CA -1.156 57.010 58.200 -0.055 0.000 1.002 48 S CB -0.021 63.147 63.200 -0.055 0.000 0.921 48 S HN 0.362 nan 8.310 nan 0.000 0.554 49 P HA 0.310 nan 4.420 nan 0.000 0.272 49 P C -0.867 176.461 177.300 0.047 0.000 1.223 49 P CA -0.582 62.505 63.100 -0.022 0.000 0.784 49 P CB 0.299 31.927 31.700 -0.120 0.000 0.923 50 K N 1.419 121.896 120.400 0.129 0.000 2.378 50 K HA 0.594 4.913 4.320 -0.002 0.000 0.252 50 K C -1.011 175.717 176.600 0.214 0.000 0.931 50 K CA -1.184 55.194 56.287 0.153 0.000 0.794 50 K CB 1.175 33.723 32.500 0.080 0.000 1.181 50 K HN 0.141 nan 8.250 nan 0.000 0.425 51 L N 4.172 125.492 121.223 0.162 0.000 2.410 51 L HA 0.155 4.494 4.340 -0.002 0.000 0.273 51 L C -0.196 176.637 176.870 -0.061 0.000 1.152 51 L CA 0.261 55.006 54.840 -0.159 0.000 0.855 51 L CB 0.247 42.031 42.059 -0.459 0.000 1.129 51 L HN 0.973 nan 8.230 nan 0.000 0.463 52 L N 4.497 125.637 121.223 -0.139 0.000 2.435 52 L HA 0.338 4.677 4.340 -0.002 0.000 0.195 52 L C -0.057 176.856 176.870 0.072 0.000 1.072 52 L CA 0.070 54.889 54.840 -0.035 0.000 0.833 52 L CB 0.267 42.270 42.059 -0.094 0.000 1.081 52 L HN 0.470 nan 8.230 nan 0.000 0.485 53 I N -0.795 119.822 120.570 0.078 0.000 2.582 53 I HA 0.259 4.428 4.170 -0.002 0.000 0.292 53 I C -1.027 175.149 176.117 0.097 0.000 1.066 53 I CA -0.576 60.798 61.300 0.123 0.000 1.053 53 I CB 2.062 40.207 38.000 0.241 0.000 1.241 53 I HN -0.028 nan 8.210 nan 0.000 0.421 54 Y N 2.750 123.066 120.300 0.027 0.000 2.562 54 Y HA 0.606 5.155 4.550 -0.001 0.000 0.343 54 Y C 0.122 176.041 175.900 0.032 0.000 1.025 54 Y CA -1.786 56.311 58.100 -0.005 0.000 1.082 54 Y CB 1.136 39.585 38.460 -0.020 0.000 1.264 54 Y HN 0.496 nan 8.280 nan 0.000 0.478 55 K N 2.293 122.791 120.400 0.163 0.000 3.156 55 K HA -0.248 4.072 4.320 -0.002 0.000 0.266 55 K C 0.148 176.722 176.600 -0.045 0.000 0.966 55 K CA 0.919 57.214 56.287 0.014 0.000 0.719 55 K CB -1.398 31.129 32.500 0.045 0.000 1.333 55 K HN 0.916 nan 8.250 nan 0.000 0.468 56 V N -3.530 116.375 119.914 -0.015 0.000 0.466 56 V HA -0.421 3.698 4.120 -0.002 0.000 0.092 56 V C 0.825 176.998 176.094 0.133 0.000 2.464 56 V CA 2.470 64.819 62.300 0.082 0.000 3.676 56 V CB -1.353 30.547 31.823 0.129 0.000 0.954 56 V HN 0.812 nan 8.190 nan 0.000 1.001 57 S N -0.990 114.718 115.700 0.014 0.000 3.031 57 S HA 0.343 4.812 4.470 -0.002 0.000 0.253 57 S C -0.175 174.358 174.600 -0.113 0.000 0.996 57 S CA -0.180 58.019 58.200 -0.001 0.000 1.098 57 S CB 0.129 63.342 63.200 0.022 0.000 1.042 57 S HN 0.653 nan 8.310 nan 0.000 0.593 58 N N 2.180 120.698 118.700 -0.304 0.000 2.421 58 N HA 0.328 5.067 4.740 -0.002 0.000 0.285 58 N C -0.669 174.635 175.510 -0.344 0.000 1.027 58 N CA -0.387 52.361 53.050 -0.504 0.000 0.918 58 N CB 1.389 39.187 38.487 -1.147 0.000 1.152 58 N HN 0.306 nan 8.380 nan 0.000 0.485 59 R N 1.339 121.787 120.500 -0.087 0.000 2.401 59 R HA 0.122 4.461 4.340 -0.002 0.000 0.299 59 R C 0.063 176.531 176.300 0.279 0.000 1.064 59 R CA -0.280 55.877 56.100 0.095 0.000 1.000 59 R CB 0.288 30.645 30.300 0.096 0.000 0.973 59 R HN 0.367 nan 8.270 nan 0.000 0.438 60 F N 1.659 121.710 119.950 0.169 0.000 2.496 60 F HA 0.000 4.526 4.527 -0.002 0.000 0.344 60 F C 0.572 176.447 175.800 0.126 0.000 1.155 60 F CA -0.045 58.086 58.000 0.218 0.000 1.302 60 F CB 0.808 39.892 39.000 0.140 0.000 1.159 60 F HN 0.386 nan 8.300 nan 0.000 0.595 61 S N 2.766 118.170 115.700 -0.494 0.000 2.575 61 S HA 0.321 4.790 4.470 -0.002 0.000 0.295 61 S C 0.937 175.370 174.600 -0.280 0.000 1.267 61 S CA 0.956 58.925 58.200 -0.385 0.000 1.074 61 S CB -0.327 62.568 63.200 -0.508 0.000 0.829 61 S HN 1.286 nan 8.310 nan 0.000 0.497 62 G N 2.398 111.129 108.800 -0.114 0.000 2.168 62 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.263 62 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.263 62 G C 0.165 175.066 174.900 0.002 0.000 0.977 62 G CA 0.143 45.210 45.100 -0.054 0.000 0.659 62 G HN 0.755 nan 8.290 nan 0.000 0.533 63 V N 2.281 122.214 119.914 0.032 0.000 2.508 63 V HA 0.338 4.457 4.120 -0.002 0.000 0.281 63 V C -0.920 175.261 176.094 0.145 0.000 1.041 63 V CA -1.112 61.236 62.300 0.080 0.000 1.016 63 V CB 0.945 32.822 31.823 0.090 0.000 0.984 63 V HN 0.175 nan 8.190 nan 0.000 0.478 64 P HA 0.031 nan 4.420 nan 0.000 0.269 64 P C 0.289 177.726 177.300 0.227 0.000 1.211 64 P CA -0.088 63.148 63.100 0.226 0.000 0.781 64 P CB 0.421 32.289 31.700 0.280 0.000 0.877 65 D N 1.308 121.771 120.400 0.106 0.000 2.349 65 D HA -0.088 4.551 4.640 -0.002 0.000 0.224 65 D C 1.046 177.345 176.300 -0.003 0.000 1.029 65 D CA 0.410 54.448 54.000 0.063 0.000 0.879 65 D CB -0.407 40.411 40.800 0.030 0.000 0.906 65 D HN 0.426 nan 8.370 nan 0.000 0.528 66 R N -0.619 119.835 120.500 -0.076 0.000 2.316 66 R HA 0.110 4.449 4.340 -0.002 0.000 0.202 66 R C -0.120 175.917 176.300 -0.439 0.000 1.029 66 R CA 0.185 56.126 56.100 -0.266 0.000 1.018 66 R CB -0.582 29.512 30.300 -0.344 0.000 0.888 66 R HN 0.012 nan 8.270 nan 0.000 0.471 67 F N 1.814 121.746 119.950 -0.029 0.000 2.410 67 F HA 0.369 4.895 4.527 -0.001 0.000 0.349 67 F C 0.173 175.940 175.800 -0.056 0.000 1.117 67 F CA -0.541 57.431 58.000 -0.047 0.000 1.104 67 F CB 1.722 40.721 39.000 -0.002 0.000 1.122 67 F HN 0.005 nan 8.300 nan 0.000 0.483 68 S N 1.060 116.797 115.700 0.062 0.000 2.543 68 S HA 0.825 5.294 4.470 -0.002 0.000 0.271 68 S C -0.636 173.938 174.600 -0.044 0.000 1.148 68 S CA -0.994 57.213 58.200 0.012 0.000 0.914 68 S CB 1.390 64.580 63.200 -0.017 0.000 1.096 68 S HN 0.886 nan 8.310 nan 0.000 0.471 69 G N 0.881 109.681 108.800 -0.000 0.000 2.441 69 G HA2 0.798 4.757 3.960 -0.002 0.000 0.334 69 G HA3 0.798 4.757 3.960 -0.002 0.000 0.334 69 G C -0.626 174.332 174.900 0.096 0.000 1.161 69 G CA -0.724 44.400 45.100 0.038 0.000 0.935 69 G HN 1.376 nan 8.290 nan 0.000 0.488 70 S N -1.452 114.347 115.700 0.165 0.000 2.672 70 S HA 0.951 5.420 4.470 -0.002 0.000 0.271 70 S C -0.011 174.716 174.600 0.212 0.000 1.171 70 S CA -0.167 58.119 58.200 0.143 0.000 0.817 70 S CB 1.460 64.694 63.200 0.058 0.000 1.150 70 S HN 2.488 nan 8.310 nan 0.000 0.478 71 G N -0.020 108.843 108.800 0.104 0.000 2.373 71 G HA2 0.461 4.420 3.960 -0.002 0.000 0.634 71 G HA3 0.461 4.420 3.960 -0.002 0.000 0.634 71 G C -0.600 174.247 174.900 -0.088 0.000 1.267 71 G CA 0.312 45.393 45.100 -0.031 0.000 1.008 71 G HN 2.383 nan 8.290 nan 0.000 0.497 72 S N -1.946 113.519 115.700 -0.392 0.000 2.633 72 S HA 0.810 5.279 4.470 -0.002 0.000 0.271 72 S C 1.214 175.552 174.600 -0.437 0.000 1.112 72 S CA 0.768 58.805 58.200 -0.271 0.000 0.828 72 S CB 1.082 64.233 63.200 -0.081 0.000 1.086 72 S HN 3.189 nan 8.310 nan 0.000 0.461 73 G N 1.720 110.421 108.800 -0.165 0.000 3.274 73 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.313 73 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.313 73 G C 0.919 175.772 174.900 -0.079 0.000 1.295 73 G CA 1.723 46.773 45.100 -0.084 0.000 1.004 73 G HN 2.401 nan 8.290 nan 0.000 0.614 74 T N -2.618 111.804 114.554 -0.219 0.000 3.058 74 T HA 0.444 4.793 4.350 -0.002 0.000 0.278 74 T C -0.265 174.296 174.700 -0.231 0.000 0.974 74 T CA 0.979 63.031 62.100 -0.080 0.000 0.893 74 T CB 0.750 69.628 68.868 0.017 0.000 1.138 74 T HN 0.365 nan 8.240 nan 0.000 0.529 75 D N 1.455 121.505 120.400 -0.583 0.000 2.461 75 D HA 0.493 5.132 4.640 -0.002 0.000 0.240 75 D C -1.226 174.724 176.300 -0.583 0.000 1.094 75 D CA -0.285 53.495 54.000 -0.368 0.000 0.868 75 D CB 0.804 41.474 40.800 -0.218 0.000 1.062 75 D HN 0.302 nan 8.370 nan 0.000 0.530 76 F N 0.412 120.440 119.950 0.129 0.000 2.522 76 F HA 0.538 5.065 4.527 -0.001 0.000 0.324 76 F C 0.909 176.906 175.800 0.328 0.000 1.077 76 F CA -0.769 57.360 58.000 0.215 0.000 0.944 76 F CB 2.373 41.495 39.000 0.203 0.000 1.175 76 F HN -0.061 nan 8.300 nan 0.000 0.468 77 T N 2.580 117.423 114.554 0.482 0.000 2.916 77 T HA 0.637 4.986 4.350 -0.002 0.000 0.305 77 T C -2.142 172.542 174.700 -0.027 0.000 1.119 77 T CA -0.618 61.633 62.100 0.253 0.000 1.008 77 T CB 1.382 70.306 68.868 0.094 0.000 1.129 77 T HN 0.578 nan 8.240 nan 0.000 0.480 78 L N 3.330 124.296 121.223 -0.428 0.000 2.325 78 L HA 0.661 5.000 4.340 -0.002 0.000 0.281 78 L C -0.476 176.145 176.870 -0.415 0.000 1.004 78 L CA -0.119 54.277 54.840 -0.740 0.000 0.823 78 L CB 1.430 42.507 42.059 -1.637 0.000 1.236 78 L HN 0.755 nan 8.230 nan 0.000 0.415 79 E N 5.828 125.862 120.200 -0.276 0.000 2.175 79 E HA 0.451 4.800 4.350 -0.002 0.000 0.278 79 E C -1.021 175.430 176.600 -0.250 0.000 0.969 79 E CA -0.481 55.788 56.400 -0.218 0.000 0.796 79 E CB 2.011 31.620 29.700 -0.151 0.000 1.104 79 E HN 0.559 nan 8.360 nan 0.000 0.395 80 I N 2.668 123.058 120.570 -0.301 0.000 2.354 80 I HA 0.043 4.212 4.170 -0.002 0.000 0.286 80 I C 1.264 177.182 176.117 -0.332 0.000 1.007 80 I CA -0.204 60.826 61.300 -0.449 0.000 1.167 80 I CB 1.367 39.091 38.000 -0.460 0.000 1.320 80 I HN 0.510 nan 8.210 nan 0.000 0.458 81 S N 5.518 121.026 115.700 -0.321 0.000 2.436 81 S HA 0.077 4.547 4.470 -0.002 0.000 0.228 81 S C 0.766 175.264 174.600 -0.170 0.000 1.014 81 S CA 0.272 58.350 58.200 -0.203 0.000 0.950 81 S CB -0.032 63.075 63.200 -0.155 0.000 0.784 81 S HN 0.697 nan 8.310 nan 0.000 0.504 82 R N 0.825 121.207 120.500 -0.196 0.000 2.695 82 R HA 0.491 4.830 4.340 -0.002 0.000 0.288 82 R C -1.822 174.388 176.300 -0.150 0.000 1.344 82 R CA -0.372 55.644 56.100 -0.140 0.000 1.005 82 R CB 1.651 31.888 30.300 -0.105 0.000 1.233 82 R HN 0.010 nan 8.270 nan 0.000 0.442 83 V N 3.556 123.395 119.914 -0.125 0.000 2.637 83 V HA 0.099 4.219 4.120 -0.002 0.000 0.296 83 V C 0.645 176.706 176.094 -0.056 0.000 1.046 83 V CA 0.231 62.472 62.300 -0.098 0.000 1.066 83 V CB 0.785 32.564 31.823 -0.074 0.000 0.968 83 V HN 0.786 nan 8.190 nan 0.000 0.483 84 E N 4.090 124.274 120.200 -0.026 0.000 2.393 84 E HA 0.694 5.043 4.350 -0.002 0.000 0.265 84 E C 0.737 177.346 176.600 0.015 0.000 0.941 84 E CA -0.357 56.037 56.400 -0.009 0.000 0.801 84 E CB 1.974 31.669 29.700 -0.008 0.000 1.313 84 E HN 0.409 nan 8.360 nan 0.000 0.435 85 A N 0.981 123.799 122.820 -0.002 0.000 1.948 85 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 85 A C 1.841 179.436 177.584 0.020 0.000 1.177 85 A CA 2.178 54.211 52.037 -0.007 0.000 0.636 85 A CB -1.070 17.911 19.000 -0.032 0.000 0.815 85 A HN 0.753 nan 8.150 nan 0.000 0.449 86 E N 0.045 120.267 120.200 0.037 0.000 2.409 86 E HA -0.131 4.218 4.350 -0.002 0.000 0.198 86 E C 0.494 177.156 176.600 0.103 0.000 1.024 86 E CA 1.065 57.498 56.400 0.055 0.000 0.861 86 E CB -0.236 29.497 29.700 0.055 0.000 0.788 86 E HN 0.508 nan 8.360 nan 0.000 0.521 87 D N 0.812 121.300 120.400 0.145 0.000 2.347 87 D HA 0.046 4.685 4.640 -0.002 0.000 0.213 87 D C 0.428 176.867 176.300 0.230 0.000 0.985 87 D CA 0.144 54.300 54.000 0.260 0.000 0.879 87 D CB 0.012 40.997 40.800 0.307 0.000 0.919 87 D HN 0.234 nan 8.370 nan 0.000 0.526 88 L N 0.486 121.786 121.223 0.128 0.000 2.573 88 L HA 0.230 4.569 4.340 -0.002 0.000 0.290 88 L C 1.383 178.289 176.870 0.060 0.000 1.247 88 L CA 0.673 55.574 54.840 0.101 0.000 0.876 88 L CB 0.154 42.236 42.059 0.039 0.000 1.123 88 L HN 0.129 nan 8.230 nan 0.000 0.505 89 G N 1.774 110.613 108.800 0.065 0.000 2.339 89 G HA2 0.189 4.148 3.960 -0.002 0.000 0.275 89 G HA3 0.189 4.148 3.960 -0.002 0.000 0.275 89 G C -1.700 173.193 174.900 -0.013 0.000 1.323 89 G CA -0.823 44.267 45.100 -0.017 0.000 0.927 89 G HN 0.376 nan 8.290 nan 0.000 0.486 90 V N 0.754 120.617 119.914 -0.085 0.000 2.398 90 V HA 0.589 4.708 4.120 -0.002 0.000 0.286 90 V C -0.882 175.069 176.094 -0.238 0.000 1.026 90 V CA -0.551 61.680 62.300 -0.115 0.000 0.868 90 V CB 0.954 32.700 31.823 -0.127 0.000 0.982 90 V HN 0.558 nan 8.190 nan 0.000 0.443 91 Y N 4.066 124.290 120.300 -0.126 0.000 2.330 91 Y HA 0.622 5.171 4.550 -0.001 0.000 0.336 91 Y C -0.394 175.470 175.900 -0.061 0.000 1.036 91 Y CA -0.437 57.690 58.100 0.044 0.000 1.125 91 Y CB 1.371 39.917 38.460 0.143 0.000 1.194 91 Y HN 0.535 nan 8.280 nan 0.000 0.469 92 Y N 1.777 122.374 120.300 0.494 0.000 2.409 92 Y HA 0.508 5.057 4.550 -0.001 0.000 0.343 92 Y C 0.166 176.331 175.900 0.442 0.000 0.973 92 Y CA -1.355 57.013 58.100 0.447 0.000 1.064 92 Y CB 1.277 39.980 38.460 0.405 0.000 1.207 92 Y HN 0.744 nan 8.280 nan 0.000 0.452 93 c N 1.316 120.089 118.600 0.288 0.000 2.325 93 c HA 0.861 5.430 4.570 -0.002 0.000 0.370 93 c C -0.713 173.447 174.090 0.117 0.000 1.217 93 c CA -1.144 55.031 56.329 -0.256 0.000 2.254 93 c CB 0.745 42.687 42.510 -0.947 0.000 2.282 93 c HN 0.823 nan 8.230 nan 0.000 0.564 94 F N 1.695 121.473 119.950 -0.287 0.000 2.654 94 F HA 0.522 5.048 4.527 -0.002 0.000 0.314 94 F C -1.235 174.354 175.800 -0.352 0.000 1.116 94 F CA -0.399 57.403 58.000 -0.330 0.000 1.017 94 F CB 1.435 40.236 39.000 -0.333 0.000 1.285 94 F HN 0.879 nan 8.300 nan 0.000 0.448 95 Q N 3.732 122.832 119.800 -1.166 0.000 2.322 95 Q HA 0.666 5.005 4.340 -0.002 0.000 0.265 95 Q C -0.331 174.920 176.000 -1.249 0.000 0.985 95 Q CA -0.498 54.763 55.803 -0.904 0.000 0.849 95 Q CB 1.848 30.259 28.738 -0.544 0.000 1.274 95 Q HN 0.863 nan 8.270 nan 0.000 0.449 96 G N 1.523 109.911 108.800 -0.687 0.000 3.690 96 G HA2 0.124 4.083 3.960 -0.002 0.000 0.283 96 G HA3 0.124 4.083 3.960 -0.002 0.000 0.283 96 G C 0.285 174.996 174.900 -0.315 0.000 1.057 96 G CA -0.211 44.625 45.100 -0.441 0.000 0.821 96 G HN 0.591 nan 8.290 nan 0.000 0.526 97 S N 0.087 115.634 115.700 -0.256 0.000 2.439 97 S HA 0.144 4.613 4.470 -0.002 0.000 0.224 97 S C 0.386 174.900 174.600 -0.144 0.000 1.029 97 S CA 0.314 58.417 58.200 -0.163 0.000 0.946 97 S CB 0.117 63.134 63.200 -0.304 0.000 0.797 97 S HN 0.437 nan 8.310 nan 0.000 0.504 98 H N 0.008 119.077 119.070 -0.003 0.000 2.679 98 H HA 0.448 5.003 4.556 -0.002 0.000 0.360 98 H C -0.767 174.531 175.328 -0.050 0.000 1.105 98 H CA -0.882 55.167 56.048 0.003 0.000 1.196 98 H CB 1.109 30.862 29.762 -0.015 0.000 1.636 98 H HN -0.110 nan 8.280 nan 0.000 0.531 99 V N 5.229 125.213 119.914 0.116 0.000 2.614 99 V HA 0.144 4.263 4.120 -0.002 0.000 0.291 99 V C -1.504 174.603 176.094 0.022 0.000 1.049 99 V CA -1.095 61.227 62.300 0.037 0.000 1.038 99 V CB 0.698 32.538 31.823 0.029 0.000 0.980 99 V HN 0.654 nan 8.190 nan 0.000 0.481 100 P HA 0.330 nan 4.420 nan 0.000 0.279 100 P C -0.511 176.758 177.300 -0.051 0.000 1.239 100 P CA -0.606 62.488 63.100 -0.011 0.000 0.789 100 P CB 0.639 32.338 31.700 -0.002 0.000 0.933 101 R N 1.128 121.579 120.500 -0.081 0.000 2.570 101 R HA 0.376 4.715 4.340 -0.002 0.000 0.277 101 R C 0.558 176.725 176.300 -0.222 0.000 1.039 101 R CA 0.349 56.311 56.100 -0.230 0.000 1.065 101 R CB 0.110 30.334 30.300 -0.128 0.000 0.964 101 R HN 0.586 nan 8.270 nan 0.000 0.428 102 T N -0.571 113.716 114.554 -0.445 0.000 2.909 102 T HA 0.512 4.861 4.350 -0.002 0.000 0.299 102 T C -0.586 173.936 174.700 -0.298 0.000 1.073 102 T CA -0.829 61.137 62.100 -0.224 0.000 0.999 102 T CB 1.043 69.851 68.868 -0.100 0.000 1.098 102 T HN 0.246 nan 8.240 nan 0.000 0.477 103 F N 0.792 120.798 119.950 0.093 0.000 2.425 103 F HA 0.642 5.168 4.527 -0.002 0.000 0.331 103 F C 1.449 177.330 175.800 0.134 0.000 1.085 103 F CA -0.354 57.749 58.000 0.171 0.000 1.028 103 F CB 1.431 40.500 39.000 0.115 0.000 1.177 103 F HN 1.009 nan 8.300 nan 0.000 0.487 104 G N 0.593 109.621 108.800 0.379 0.000 2.684 104 G HA2 0.330 4.289 3.960 -0.002 0.000 0.255 104 G HA3 0.330 4.289 3.960 -0.002 0.000 0.255 104 G C 0.970 176.102 174.900 0.387 0.000 1.219 104 G CA -0.202 45.077 45.100 0.299 0.000 0.901 104 G HN 0.923 nan 8.290 nan 0.000 0.548 105 G N -1.574 107.387 108.800 0.268 0.000 2.985 105 G HA2 0.506 4.465 3.960 -0.002 0.000 0.209 105 G HA3 0.506 4.465 3.960 -0.002 0.000 0.209 105 G C 0.874 175.892 174.900 0.196 0.000 1.165 105 G CA 0.862 46.109 45.100 0.243 0.000 0.776 105 G HN 1.941 nan 8.290 nan 0.000 0.541 106 G N -1.433 107.415 108.800 0.079 0.000 2.784 106 G HA2 0.163 4.122 3.960 -0.002 0.000 0.686 106 G HA3 0.163 4.122 3.960 -0.002 0.000 0.686 106 G C -0.632 174.207 174.900 -0.102 0.000 1.156 106 G CA -0.442 44.453 45.100 -0.342 0.000 0.757 106 G HN 0.519 nan 8.290 nan 0.000 0.642 107 T N 2.042 116.554 114.554 -0.070 0.000 2.809 107 T HA 0.524 4.874 4.350 -0.002 0.000 0.284 107 T C 0.276 175.018 174.700 0.070 0.000 0.992 107 T CA -0.587 61.540 62.100 0.045 0.000 0.957 107 T CB 1.649 70.583 68.868 0.110 0.000 0.942 107 T HN 0.698 nan 8.240 nan 0.000 0.439 108 K N 3.700 124.135 120.400 0.060 0.000 2.284 108 K HA 0.363 4.682 4.320 -0.002 0.000 0.287 108 K C -0.564 176.110 176.600 0.122 0.000 1.081 108 K CA -0.762 55.575 56.287 0.085 0.000 0.910 108 K CB 0.327 32.861 32.500 0.058 0.000 1.088 108 K HN 0.306 nan 8.250 nan 0.000 0.478 109 L N 4.221 125.559 121.223 0.192 0.000 2.319 109 L HA 0.272 4.611 4.340 -0.002 0.000 0.280 109 L C -0.636 176.317 176.870 0.138 0.000 1.099 109 L CA 0.408 55.354 54.840 0.176 0.000 0.828 109 L CB 0.937 43.175 42.059 0.299 0.000 1.150 109 L HN 0.715 nan 8.230 nan 0.000 0.442 110 E N 4.648 124.914 120.200 0.111 0.000 2.210 110 E HA 0.452 4.801 4.350 -0.002 0.000 0.266 110 E C -1.242 175.424 176.600 0.111 0.000 0.883 110 E CA -0.726 55.750 56.400 0.126 0.000 0.761 110 E CB 1.232 31.011 29.700 0.130 0.000 1.156 110 E HN 0.512 nan 8.360 nan 0.000 0.412 111 I N 4.098 124.734 120.570 0.110 0.000 2.353 111 I HA 0.233 4.402 4.170 -0.002 0.000 0.293 111 I C -0.300 175.882 176.117 0.108 0.000 0.992 111 I CA -0.638 60.702 61.300 0.065 0.000 1.268 111 I CB 1.123 39.123 38.000 -0.001 0.000 1.387 111 I HN 0.502 nan 8.210 nan 0.000 0.478 112 K N 7.232 127.673 120.400 0.068 0.000 2.235 112 K HA 0.727 5.046 4.320 -0.002 0.000 0.266 112 K C -0.452 176.085 176.600 -0.105 0.000 0.980 112 K CA -0.826 55.520 56.287 0.099 0.000 0.849 112 K CB 1.637 34.218 32.500 0.135 0.000 1.098 112 K HN 0.566 nan 8.250 nan 0.000 0.445 113 R N 0.664 120.928 120.500 -0.393 0.000 2.962 113 R HA 0.697 5.036 4.340 -0.002 0.000 0.256 113 R C -1.118 174.984 176.300 -0.331 0.000 1.199 113 R CA -1.082 54.785 56.100 -0.388 0.000 1.012 113 R CB 0.005 30.045 30.300 -0.433 0.000 1.289 113 R HN 0.539 nan 8.270 nan 0.000 0.462 114 A N 0.638 123.354 122.820 -0.172 0.000 2.466 114 A HA 0.256 4.575 4.320 -0.002 0.000 0.238 114 A C -0.661 176.995 177.584 0.120 0.000 1.074 114 A CA -0.062 51.973 52.037 -0.003 0.000 0.774 114 A CB -0.385 18.620 19.000 0.008 0.000 1.015 114 A HN 0.637 nan 8.150 nan 0.000 0.498 115 D N -0.069 120.482 120.400 0.252 0.000 2.378 115 D HA 0.486 5.125 4.640 -0.002 0.000 0.238 115 D C 0.084 176.561 176.300 0.295 0.000 1.180 115 D CA 1.629 55.855 54.000 0.377 0.000 0.895 115 D CB 0.726 41.691 40.800 0.276 0.000 1.192 115 D HN 0.843 nan 8.370 nan 0.000 0.438 116 A N 0.543 123.581 122.820 0.364 0.000 2.491 116 A HA 0.650 4.969 4.320 -0.002 0.000 0.293 116 A C -0.592 177.117 177.584 0.209 0.000 1.047 116 A CA -0.625 51.558 52.037 0.242 0.000 0.735 116 A CB 1.036 20.152 19.000 0.194 0.000 1.281 116 A HN 0.585 nan 8.150 nan 0.000 0.398 117 A N 3.929 126.830 122.820 0.136 0.000 2.425 117 A HA 0.675 4.995 4.320 -0.002 0.000 0.242 117 A C -2.089 175.509 177.584 0.023 0.000 1.077 117 A CA -0.916 51.145 52.037 0.040 0.000 0.781 117 A CB -0.385 18.652 19.000 0.062 0.000 1.020 117 A HN 0.600 nan 8.150 nan 0.000 0.494 118 P HA 0.212 nan 4.420 nan 0.000 0.277 118 P C -0.546 176.783 177.300 0.048 0.000 1.240 118 P CA -0.052 63.081 63.100 0.055 0.000 0.798 118 P CB 0.721 32.336 31.700 -0.141 0.000 0.979 119 T N 1.725 116.337 114.554 0.096 0.000 2.728 119 T HA 0.316 4.666 4.350 -0.002 0.000 0.296 119 T C 0.087 174.837 174.700 0.084 0.000 0.940 119 T CA -0.246 61.897 62.100 0.073 0.000 1.013 119 T CB 0.162 69.078 68.868 0.079 0.000 0.912 119 T HN 0.099 nan 8.240 nan 0.000 0.484 120 V N 3.759 123.697 119.914 0.040 0.000 2.459 120 V HA 0.661 4.780 4.120 -0.002 0.000 0.295 120 V C -0.087 176.019 176.094 0.019 0.000 1.029 120 V CA -0.851 61.465 62.300 0.026 0.000 0.874 120 V CB 1.739 33.531 31.823 -0.052 0.000 0.985 120 V HN 0.981 nan 8.190 nan 0.000 0.438 121 S N 4.980 120.712 115.700 0.054 0.000 2.547 121 S HA 0.760 5.229 4.470 -0.002 0.000 0.281 121 S C -0.710 173.773 174.600 -0.195 0.000 1.118 121 S CA -0.530 57.631 58.200 -0.065 0.000 0.947 121 S CB 2.264 65.496 63.200 0.052 0.000 1.053 121 S HN 0.670 nan 8.310 nan 0.000 0.482 122 I N 2.104 122.443 120.570 -0.386 0.000 2.493 122 I HA 0.662 4.831 4.170 -0.002 0.000 0.298 122 I C -1.841 173.905 176.117 -0.618 0.000 0.998 122 I CA -1.148 59.988 61.300 -0.273 0.000 1.137 122 I CB 0.986 38.998 38.000 0.020 0.000 1.310 122 I HN 0.631 nan 8.210 nan 0.000 0.445 123 F N 7.558 127.514 119.950 0.011 0.000 2.507 123 F HA 0.505 5.031 4.527 -0.001 0.000 0.328 123 F C -2.140 173.513 175.800 -0.246 0.000 1.136 123 F CA -2.111 55.812 58.000 -0.129 0.000 0.930 123 F CB 1.318 40.247 39.000 -0.118 0.000 1.166 123 F HN 0.258 nan 8.300 nan 0.000 0.436 124 P HA 0.133 nan 4.420 nan 0.000 0.272 124 P C -2.606 174.515 177.300 -0.299 0.000 1.230 124 P CA -1.281 61.425 63.100 -0.655 0.000 0.788 124 P CB -0.073 31.074 31.700 -0.921 0.000 0.949 125 P HA 0.001 nan 4.420 nan 0.000 0.269 125 P C 0.214 177.381 177.300 -0.221 0.000 1.209 125 P CA 0.197 63.102 63.100 -0.325 0.000 0.776 125 P CB 0.133 31.522 31.700 -0.519 0.000 0.876 126 S N 0.782 116.392 115.700 -0.150 0.000 2.585 126 S HA 0.081 4.550 4.470 -0.002 0.000 0.273 126 S C 1.455 176.004 174.600 -0.084 0.000 1.339 126 S CA 0.087 58.227 58.200 -0.098 0.000 1.028 126 S CB 0.078 63.232 63.200 -0.078 0.000 0.906 126 S HN 0.462 nan 8.310 nan 0.000 0.528 127 S N 1.856 117.524 115.700 -0.053 0.000 2.383 127 S HA -0.183 4.286 4.470 -0.002 0.000 0.229 127 S C 1.404 175.984 174.600 -0.034 0.000 1.030 127 S CA 1.340 59.520 58.200 -0.034 0.000 1.002 127 S CB -0.834 62.356 63.200 -0.016 0.000 0.829 127 S HN 0.848 nan 8.310 nan 0.000 0.467 128 E N 1.452 121.630 120.200 -0.037 0.000 2.118 128 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 128 E C 2.214 178.790 176.600 -0.040 0.000 0.992 128 E CA 1.309 57.689 56.400 -0.033 0.000 0.804 128 E CB -0.262 29.419 29.700 -0.032 0.000 0.741 128 E HN 0.744 nan 8.360 nan 0.000 0.458 129 Q N 0.184 119.949 119.800 -0.058 0.000 2.137 129 Q HA -0.080 4.259 4.340 -0.002 0.000 0.198 129 Q C 2.089 178.052 176.000 -0.062 0.000 0.960 129 Q CA 0.623 56.386 55.803 -0.066 0.000 0.847 129 Q CB 0.048 28.730 28.738 -0.093 0.000 0.915 129 Q HN 0.300 nan 8.270 nan 0.000 0.448 130 L N 0.661 121.845 121.223 -0.065 0.000 2.012 130 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 130 L C 2.803 179.663 176.870 -0.016 0.000 1.073 130 L CA 1.924 56.740 54.840 -0.040 0.000 0.748 130 L CB -0.880 41.167 42.059 -0.020 0.000 0.891 130 L HN 0.451 nan 8.230 nan 0.000 0.431 131 T N -3.599 110.946 114.554 -0.015 0.000 2.803 131 T HA -0.202 4.147 4.350 -0.002 0.000 0.269 131 T C 1.917 176.611 174.700 -0.010 0.000 1.052 131 T CA 1.377 63.472 62.100 -0.008 0.000 1.136 131 T CB -0.573 68.289 68.868 -0.009 0.000 0.864 131 T HN 0.422 nan 8.240 nan 0.000 0.467 132 S N 0.657 116.346 115.700 -0.018 0.000 2.561 132 S HA 0.359 4.828 4.470 -0.002 0.000 0.225 132 S C 1.892 176.482 174.600 -0.016 0.000 0.977 132 S CA 0.698 58.887 58.200 -0.018 0.000 0.926 132 S CB -0.854 62.333 63.200 -0.023 0.000 0.769 132 S HN 1.441 nan 8.310 nan 0.000 0.533 133 G N -0.653 108.138 108.800 -0.014 0.000 2.176 133 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.232 133 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.232 133 G C 0.312 175.203 174.900 -0.015 0.000 0.986 133 G CA -0.198 44.897 45.100 -0.009 0.000 0.643 133 G HN 1.145 nan 8.290 nan 0.000 0.522 134 G N -0.977 107.803 108.800 -0.033 0.000 2.568 134 G HA2 0.920 4.880 3.960 -0.002 0.000 0.313 134 G HA3 0.920 4.880 3.960 -0.002 0.000 0.313 134 G C -0.454 174.392 174.900 -0.091 0.000 1.227 134 G CA -0.141 44.929 45.100 -0.050 0.000 0.979 134 G HN 1.714 nan 8.290 nan 0.000 0.486 135 A N 0.278 123.023 122.820 -0.125 0.000 2.550 135 A HA 0.666 4.986 4.320 -0.002 0.000 0.282 135 A C -0.461 176.977 177.584 -0.242 0.000 1.071 135 A CA -0.414 51.472 52.037 -0.250 0.000 0.838 135 A CB 0.976 19.783 19.000 -0.320 0.000 1.361 135 A HN 0.753 nan 8.150 nan 0.000 0.408 136 S N 0.904 116.465 115.700 -0.233 0.000 2.451 136 S HA 0.632 5.101 4.470 -0.002 0.000 0.301 136 S C -0.141 174.341 174.600 -0.197 0.000 1.116 136 S CA -0.506 57.578 58.200 -0.192 0.000 1.093 136 S CB 1.507 64.626 63.200 -0.135 0.000 1.017 136 S HN 0.705 nan 8.310 nan 0.000 0.482 137 V N 3.831 123.637 119.914 -0.180 0.000 2.417 137 V HA 0.530 4.649 4.120 -0.002 0.000 0.291 137 V C -0.284 175.858 176.094 0.079 0.000 1.024 137 V CA -0.647 61.634 62.300 -0.032 0.000 0.861 137 V CB 1.452 33.291 31.823 0.027 0.000 0.985 137 V HN 0.643 nan 8.190 nan 0.000 0.436 138 V N 3.658 123.687 119.914 0.193 0.000 2.555 138 V HA 0.517 4.636 4.120 -0.002 0.000 0.302 138 V C -0.444 175.744 176.094 0.157 0.000 1.038 138 V CA -0.446 61.918 62.300 0.107 0.000 0.887 138 V CB 1.974 33.714 31.823 -0.139 0.000 0.991 138 V HN 1.005 nan 8.190 nan 0.000 0.434 139 c N 5.611 124.223 118.600 0.019 0.000 2.446 139 c HA 0.668 5.237 4.570 -0.002 0.000 0.329 139 c C -0.659 173.323 174.090 -0.181 0.000 1.166 139 c CA -0.818 55.470 56.329 -0.070 0.000 1.341 139 c CB -0.024 42.409 42.510 -0.127 0.000 1.970 139 c HN 0.763 nan 8.230 nan 0.000 0.452 140 F N 6.119 126.180 119.950 0.185 0.000 2.410 140 F HA 0.532 5.058 4.527 -0.002 0.000 0.349 140 F C 0.369 176.206 175.800 0.062 0.000 1.117 140 F CA -0.703 57.376 58.000 0.131 0.000 1.104 140 F CB 0.984 40.095 39.000 0.186 0.000 1.122 140 F HN 0.256 nan 8.300 nan 0.000 0.483 141 L N 4.444 125.811 121.223 0.239 0.000 2.283 141 L HA 0.421 4.760 4.340 -0.002 0.000 0.281 141 L C -0.690 176.405 176.870 0.375 0.000 1.033 141 L CA -0.349 54.585 54.840 0.157 0.000 0.848 141 L CB 0.312 42.308 42.059 -0.105 0.000 1.226 141 L HN 0.664 nan 8.230 nan 0.000 0.429 142 N N 2.994 121.882 118.700 0.313 0.000 2.399 142 N HA 0.280 5.019 4.740 -0.002 0.000 0.295 142 N C -0.601 175.047 175.510 0.230 0.000 1.048 142 N CA -0.879 52.320 53.050 0.249 0.000 0.886 142 N CB 1.137 39.696 38.487 0.120 0.000 1.185 142 N HN 0.533 nan 8.380 nan 0.000 0.487 143 N N 0.687 119.428 118.700 0.069 0.000 2.708 143 N HA -0.198 4.542 4.740 -0.002 0.000 0.255 143 N C -1.470 174.089 175.510 0.082 0.000 1.046 143 N CA 0.702 53.748 53.050 -0.007 0.000 0.715 143 N CB -1.512 36.983 38.487 0.013 0.000 0.895 143 N HN 0.410 nan 8.380 nan 0.000 0.545 144 F N -2.139 117.858 119.950 0.080 0.000 2.575 144 F HA 0.854 5.380 4.527 -0.002 0.000 0.330 144 F C -0.248 175.716 175.800 0.273 0.000 1.056 144 F CA -1.520 56.497 58.000 0.029 0.000 0.964 144 F CB 1.339 40.185 39.000 -0.257 0.000 1.258 144 F HN 0.026 nan 8.300 nan 0.000 0.484 145 Y N 1.859 122.382 120.300 0.371 0.000 2.482 145 Y HA 0.578 5.127 4.550 -0.002 0.000 0.334 145 Y C -3.037 173.195 175.900 0.552 0.000 1.091 145 Y CA -2.243 56.114 58.100 0.428 0.000 1.027 145 Y CB 2.554 41.163 38.460 0.248 0.000 1.306 145 Y HN 0.485 nan 8.280 nan 0.000 0.446 146 P HA 0.248 nan 4.420 nan 0.000 0.306 146 P C -0.013 177.242 177.300 -0.075 0.000 1.309 146 P CA -0.317 62.322 63.100 -0.769 0.000 0.759 146 P CB 1.318 32.581 31.700 -0.728 0.000 1.314 147 K N -0.732 119.456 120.400 -0.353 0.000 2.097 147 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 147 K C 0.013 176.735 176.600 0.203 0.000 1.049 147 K CA 1.105 57.200 56.287 -0.320 0.000 0.933 147 K CB -0.420 31.605 32.500 -0.792 0.000 0.717 147 K HN 0.408 nan 8.250 nan 0.000 0.442 148 D N 0.900 121.341 120.400 0.068 0.000 2.458 148 D HA 0.086 4.726 4.640 -0.002 0.000 0.243 148 D C -0.238 176.190 176.300 0.213 0.000 1.146 148 D CA 0.780 54.845 54.000 0.109 0.000 0.877 148 D CB 0.855 41.641 40.800 -0.023 0.000 1.176 148 D HN 0.200 nan 8.370 nan 0.000 0.461 149 I N 1.662 122.368 120.570 0.227 0.000 2.800 149 I HA 0.120 4.289 4.170 -0.002 0.000 0.294 149 I C -1.600 174.569 176.117 0.086 0.000 1.538 149 I CA -0.699 60.661 61.300 0.101 0.000 1.010 149 I CB 1.875 39.785 38.000 -0.150 0.000 1.381 149 I HN 0.139 nan 8.210 nan 0.000 0.462 150 N N 4.535 123.237 118.700 0.005 0.000 2.321 150 N HA 0.667 5.406 4.740 -0.002 0.000 0.299 150 N C -1.376 174.085 175.510 -0.081 0.000 1.048 150 N CA -0.462 52.586 53.050 -0.004 0.000 0.836 150 N CB 2.416 40.909 38.487 0.010 0.000 1.269 150 N HN 0.178 nan 8.380 nan 0.000 0.486 151 V N 0.478 120.341 119.914 -0.085 0.000 2.547 151 V HA 0.537 4.656 4.120 -0.002 0.000 0.299 151 V C 0.011 176.040 176.094 -0.108 0.000 1.040 151 V CA -0.733 61.471 62.300 -0.160 0.000 0.913 151 V CB 1.602 33.311 31.823 -0.190 0.000 0.992 151 V HN 0.527 nan 8.190 nan 0.000 0.449 152 K N 2.119 122.407 120.400 -0.186 0.000 2.427 152 K HA 0.466 4.785 4.320 -0.002 0.000 0.252 152 K C -1.989 174.499 176.600 -0.186 0.000 0.931 152 K CA -0.532 55.701 56.287 -0.090 0.000 0.793 152 K CB 2.143 34.607 32.500 -0.060 0.000 1.211 152 K HN 0.731 nan 8.250 nan 0.000 0.426 153 W N 2.761 124.048 121.300 -0.022 0.000 2.520 153 W HA 0.414 5.073 4.660 -0.001 0.000 0.323 153 W C -0.081 176.409 176.519 -0.048 0.000 1.062 153 W CA -0.566 56.768 57.345 -0.019 0.000 1.215 153 W CB 1.498 30.962 29.460 0.007 0.000 1.340 153 W HN 0.153 nan 8.180 nan 0.000 0.516 154 K N 3.989 124.508 120.400 0.198 0.000 2.443 154 K HA 0.536 4.855 4.320 -0.002 0.000 0.252 154 K C -1.235 175.313 176.600 -0.086 0.000 0.933 154 K CA -0.903 55.398 56.287 0.023 0.000 0.792 154 K CB 2.303 34.776 32.500 -0.044 0.000 1.185 154 K HN 0.364 nan 8.250 nan 0.000 0.425 155 I N 2.991 123.436 120.570 -0.208 0.000 2.355 155 I HA 0.096 4.266 4.170 -0.002 0.000 0.288 155 I C -0.128 175.735 176.117 -0.423 0.000 0.999 155 I CA -0.189 60.834 61.300 -0.461 0.000 1.163 155 I CB 1.377 39.082 38.000 -0.491 0.000 1.316 155 I HN 0.689 nan 8.210 nan 0.000 0.454 156 D N 5.018 125.173 120.400 -0.407 0.000 3.070 156 D HA -0.228 4.411 4.640 -0.002 0.000 0.220 156 D C 1.115 177.300 176.300 -0.192 0.000 1.176 156 D CA 1.756 55.593 54.000 -0.271 0.000 0.924 156 D CB -0.869 39.766 40.800 -0.275 0.000 1.124 156 D HN 1.133 nan 8.370 nan 0.000 0.411 157 G N -0.958 107.734 108.800 -0.179 0.000 2.201 157 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.212 157 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.212 157 G C 0.180 175.015 174.900 -0.108 0.000 0.994 157 G CA 0.623 45.650 45.100 -0.123 0.000 0.644 157 G HN 0.824 nan 8.290 nan 0.000 0.508 158 S N 0.206 115.826 115.700 -0.134 0.000 2.475 158 S HA 0.564 5.033 4.470 -0.002 0.000 0.298 158 S C 0.141 174.695 174.600 -0.077 0.000 1.119 158 S CA -0.136 58.002 58.200 -0.103 0.000 1.085 158 S CB 1.486 64.614 63.200 -0.120 0.000 1.028 158 S HN 0.404 nan 8.310 nan 0.000 0.489 159 E N 1.783 121.959 120.200 -0.039 0.000 2.413 159 E HA 0.153 4.502 4.350 -0.002 0.000 0.263 159 E C -0.302 176.306 176.600 0.014 0.000 1.015 159 E CA -0.067 56.334 56.400 0.001 0.000 0.916 159 E CB 0.473 30.178 29.700 0.008 0.000 0.947 159 E HN 0.482 nan 8.360 nan 0.000 0.440 160 R N 2.423 122.961 120.500 0.064 0.000 2.502 160 R HA 0.068 4.407 4.340 -0.002 0.000 0.298 160 R C 0.093 176.442 176.300 0.081 0.000 1.018 160 R CA -0.191 55.941 56.100 0.053 0.000 0.899 160 R CB 0.826 31.147 30.300 0.035 0.000 1.181 160 R HN 0.662 nan 8.270 nan 0.000 0.444 161 Q N 2.453 122.283 119.800 0.049 0.000 2.402 161 Q HA 0.212 4.551 4.340 -0.002 0.000 0.231 161 Q C -0.484 175.530 176.000 0.023 0.000 0.888 161 Q CA -0.275 55.562 55.803 0.056 0.000 0.938 161 Q CB 0.278 29.052 28.738 0.059 0.000 1.086 161 Q HN 0.453 nan 8.270 nan 0.000 0.543 162 N N 1.659 120.363 118.700 0.007 0.000 2.458 162 N HA 0.162 4.901 4.740 -0.002 0.000 0.258 162 N C 0.568 176.056 175.510 -0.037 0.000 1.219 162 N CA 1.513 54.559 53.050 -0.006 0.000 0.902 162 N CB 0.873 39.359 38.487 -0.001 0.000 1.076 162 N HN 0.533 nan 8.380 nan 0.000 0.455 163 G N 0.158 108.937 108.800 -0.036 0.000 2.176 163 G HA2 -0.237 3.723 3.960 -0.002 0.000 0.252 163 G HA3 -0.237 3.723 3.960 -0.002 0.000 0.252 163 G C -0.315 174.516 174.900 -0.114 0.000 1.024 163 G CA 0.079 45.141 45.100 -0.063 0.000 0.755 163 G HN 0.457 nan 8.290 nan 0.000 0.507 164 V N 0.570 120.434 119.914 -0.083 0.000 2.394 164 V HA 0.702 4.821 4.120 -0.002 0.000 0.282 164 V C 0.462 176.558 176.094 0.004 0.000 1.031 164 V CA -0.576 61.672 62.300 -0.087 0.000 0.881 164 V CB 1.628 33.452 31.823 0.002 0.000 0.982 164 V HN 0.303 nan 8.190 nan 0.000 0.451 165 L N 5.682 126.911 121.223 0.010 0.000 2.356 165 L HA 0.597 4.936 4.340 -0.002 0.000 0.277 165 L C -0.158 176.757 176.870 0.076 0.000 0.996 165 L CA -0.247 54.624 54.840 0.051 0.000 0.822 165 L CB 1.763 43.842 42.059 0.033 0.000 1.256 165 L HN 0.570 nan 8.230 nan 0.000 0.413 166 N N 1.422 120.178 118.700 0.093 0.000 2.319 166 N HA 0.588 5.327 4.740 -0.002 0.000 0.305 166 N C -1.144 174.420 175.510 0.090 0.000 1.103 166 N CA -0.498 52.570 53.050 0.030 0.000 0.815 166 N CB 2.324 40.772 38.487 -0.064 0.000 1.288 166 N HN 0.445 nan 8.380 nan 0.000 0.493 167 S N 0.796 116.512 115.700 0.027 0.000 2.572 167 S HA 0.474 4.944 4.470 -0.002 0.000 0.274 167 S C -1.756 172.944 174.600 0.167 0.000 1.150 167 S CA -0.766 57.552 58.200 0.197 0.000 0.944 167 S CB 0.773 64.077 63.200 0.174 0.000 1.071 167 S HN 0.434 nan 8.310 nan 0.000 0.479 168 W N 3.841 125.237 121.300 0.160 0.000 2.520 168 W HA 0.330 4.989 4.660 -0.002 0.000 0.323 168 W C 0.779 177.395 176.519 0.162 0.000 1.062 168 W CA -0.686 56.774 57.345 0.191 0.000 1.215 168 W CB 1.899 31.467 29.460 0.180 0.000 1.340 168 W HN 0.821 nan 8.180 nan 0.000 0.516 169 T N -0.835 113.939 114.554 0.368 0.000 2.766 169 T HA 0.104 4.453 4.350 -0.002 0.000 0.295 169 T C 0.188 175.064 174.700 0.293 0.000 1.024 169 T CA -0.574 61.674 62.100 0.246 0.000 1.018 169 T CB 1.294 70.238 68.868 0.127 0.000 1.002 169 T HN 0.237 nan 8.240 nan 0.000 0.532 170 D N 0.419 120.924 120.400 0.174 0.000 2.358 170 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 170 D C 0.429 176.724 176.300 -0.008 0.000 1.163 170 D CA -0.209 53.880 54.000 0.148 0.000 0.945 170 D CB 0.641 41.489 40.800 0.080 0.000 1.152 170 D HN 0.642 nan 8.370 nan 0.000 0.451 171 Q N 0.989 120.699 119.800 -0.149 0.000 2.304 171 Q HA -0.087 4.252 4.340 -0.002 0.000 0.301 171 Q C -0.193 175.646 176.000 -0.269 0.000 1.063 171 Q CA 0.401 55.887 55.803 -0.529 0.000 0.947 171 Q CB 0.564 29.056 28.738 -0.409 0.000 1.201 171 Q HN 0.332 nan 8.270 nan 0.000 0.389 172 D N 2.241 122.466 120.400 -0.292 0.000 2.350 172 D HA -0.022 4.617 4.640 -0.002 0.000 0.249 172 D C 0.360 176.592 176.300 -0.114 0.000 1.119 172 D CA 0.131 54.033 54.000 -0.162 0.000 0.886 172 D CB 1.555 42.265 40.800 -0.151 0.000 1.195 172 D HN 0.649 nan 8.370 nan 0.000 0.437 173 S N 3.074 118.731 115.700 -0.071 0.000 2.392 173 S HA -0.177 4.292 4.470 -0.002 0.000 0.232 173 S C 1.529 176.106 174.600 -0.038 0.000 1.041 173 S CA 1.349 59.523 58.200 -0.042 0.000 1.026 173 S CB 0.132 63.314 63.200 -0.030 0.000 0.845 173 S HN 0.518 nan 8.310 nan 0.000 0.465 174 K N -0.924 119.446 120.400 -0.049 0.000 2.329 174 K HA 0.149 4.468 4.320 -0.002 0.000 0.198 174 K C 1.219 177.787 176.600 -0.054 0.000 1.085 174 K CA 0.654 56.916 56.287 -0.041 0.000 0.961 174 K CB -0.022 32.456 32.500 -0.036 0.000 0.971 174 K HN 0.157 nan 8.250 nan 0.000 0.502 175 D N 0.203 120.559 120.400 -0.074 0.000 2.379 175 D HA 0.054 4.693 4.640 -0.002 0.000 0.218 175 D C 0.064 176.294 176.300 -0.118 0.000 1.006 175 D CA 0.418 54.367 54.000 -0.085 0.000 0.893 175 D CB 0.507 41.254 40.800 -0.089 0.000 1.019 175 D HN -0.105 nan 8.370 nan 0.000 0.503 176 S N -0.679 114.937 115.700 -0.140 0.000 3.380 176 S HA -0.190 4.279 4.470 -0.002 0.000 0.300 176 S C 0.681 175.146 174.600 -0.227 0.000 1.255 176 S CA 1.046 59.135 58.200 -0.184 0.000 0.963 176 S CB -2.431 60.667 63.200 -0.170 0.000 1.106 176 S HN 0.573 nan 8.310 nan 0.000 0.629 177 T N -1.495 112.926 114.554 -0.220 0.000 2.884 177 T HA 0.755 5.104 4.350 -0.002 0.000 0.277 177 T C -0.185 174.233 174.700 -0.471 0.000 0.976 177 T CA -0.612 61.385 62.100 -0.172 0.000 0.956 177 T CB 0.933 69.746 68.868 -0.091 0.000 1.113 177 T HN 0.175 nan 8.240 nan 0.000 0.554 178 Y N -1.037 119.046 120.300 -0.361 0.000 2.630 178 Y HA 0.694 5.243 4.550 -0.002 0.000 0.337 178 Y C 0.470 175.897 175.900 -0.789 0.000 1.051 178 Y CA -0.859 56.969 58.100 -0.454 0.000 1.121 178 Y CB 2.567 40.799 38.460 -0.379 0.000 1.299 178 Y HN 0.778 nan 8.280 nan 0.000 0.498 179 S N 1.352 116.967 115.700 -0.142 0.000 2.564 179 S HA 0.779 5.248 4.470 -0.002 0.000 0.274 179 S C -1.346 173.424 174.600 0.283 0.000 1.124 179 S CA -0.900 57.354 58.200 0.089 0.000 0.869 179 S CB 1.854 65.092 63.200 0.063 0.000 1.105 179 S HN 0.590 nan 8.310 nan 0.000 0.472 180 M N 0.580 120.374 119.600 0.323 0.000 2.470 180 M HA 0.804 5.283 4.480 -0.002 0.000 0.285 180 M C -1.033 175.338 176.300 0.119 0.000 1.213 180 M CA -0.468 54.849 55.300 0.029 0.000 0.901 180 M CB 2.148 34.434 32.600 -0.524 0.000 1.718 180 M HN 0.472 nan 8.290 nan 0.000 0.469 181 S N 1.099 116.866 115.700 0.112 0.000 2.532 181 S HA 0.856 5.325 4.470 -0.002 0.000 0.301 181 S C -0.716 173.907 174.600 0.039 0.000 1.083 181 S CA -0.713 57.587 58.200 0.166 0.000 1.025 181 S CB 1.813 65.206 63.200 0.322 0.000 1.056 181 S HN 0.855 nan 8.310 nan 0.000 0.494 182 S N 0.936 116.681 115.700 0.075 0.000 2.594 182 S HA 0.698 5.167 4.470 -0.002 0.000 0.296 182 S C -1.159 173.620 174.600 0.298 0.000 1.124 182 S CA -0.486 57.831 58.200 0.195 0.000 1.011 182 S CB 1.220 64.590 63.200 0.284 0.000 1.016 182 S HN 0.813 nan 8.310 nan 0.000 0.485 183 T N 4.739 119.384 114.554 0.152 0.000 2.815 183 T HA 0.432 4.781 4.350 -0.002 0.000 0.289 183 T C -1.028 173.549 174.700 -0.206 0.000 1.000 183 T CA -0.417 61.686 62.100 0.004 0.000 0.958 183 T CB 1.028 69.885 68.868 -0.018 0.000 0.944 183 T HN 0.455 nan 8.240 nan 0.000 0.442 184 L N 4.188 125.091 121.223 -0.534 0.000 2.265 184 L HA 0.573 4.912 4.340 -0.002 0.000 0.289 184 L C -0.257 176.389 176.870 -0.373 0.000 1.033 184 L CA 0.134 54.554 54.840 -0.700 0.000 0.814 184 L CB 0.864 42.108 42.059 -1.358 0.000 1.203 184 L HN 0.581 nan 8.230 nan 0.000 0.423 185 T N 6.681 121.095 114.554 -0.234 0.000 2.758 185 T HA 0.672 5.021 4.350 -0.002 0.000 0.285 185 T C -0.123 174.522 174.700 -0.092 0.000 0.981 185 T CA -0.300 61.715 62.100 -0.142 0.000 0.965 185 T CB 0.720 69.528 68.868 -0.101 0.000 0.927 185 T HN 0.471 nan 8.240 nan 0.000 0.448 186 L N 1.810 122.993 121.223 -0.066 0.000 2.250 186 L HA 0.681 5.020 4.340 -0.002 0.000 0.252 186 L C 0.552 177.421 176.870 -0.001 0.000 1.054 186 L CA -1.337 53.501 54.840 -0.005 0.000 0.856 186 L CB 2.191 44.292 42.059 0.070 0.000 1.443 186 L HN 0.611 nan 8.230 nan 0.000 0.427 187 T N -3.456 111.116 114.554 0.030 0.000 2.918 187 T HA 0.217 4.566 4.350 -0.002 0.000 0.283 187 T C 0.658 175.398 174.700 0.067 0.000 1.001 187 T CA -0.748 61.369 62.100 0.028 0.000 1.041 187 T CB 1.873 70.755 68.868 0.023 0.000 1.028 187 T HN 0.634 nan 8.240 nan 0.000 0.511 188 K N 0.391 120.824 120.400 0.055 0.000 2.152 188 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 188 K C 1.230 177.894 176.600 0.106 0.000 1.048 188 K CA 1.739 58.086 56.287 0.099 0.000 0.933 188 K CB -0.215 32.321 32.500 0.059 0.000 0.721 188 K HN 0.595 nan 8.250 nan 0.000 0.447 189 D N 0.476 120.909 120.400 0.056 0.000 2.097 189 D HA -0.187 4.452 4.640 -0.002 0.000 0.195 189 D C 1.862 178.169 176.300 0.011 0.000 0.989 189 D CA 1.367 55.381 54.000 0.023 0.000 0.827 189 D CB -0.122 40.682 40.800 0.008 0.000 0.966 189 D HN 0.366 nan 8.370 nan 0.000 0.456 190 E N -0.135 120.090 120.200 0.042 0.000 2.047 190 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 190 E C 2.166 178.830 176.600 0.107 0.000 0.987 190 E CA 0.805 57.230 56.400 0.041 0.000 0.799 190 E CB -0.592 29.154 29.700 0.077 0.000 0.752 190 E HN 0.288 nan 8.360 nan 0.000 0.449 191 Y N 1.478 121.816 120.300 0.063 0.000 2.081 191 Y HA -0.198 4.352 4.550 -0.001 0.000 0.280 191 Y C 1.780 177.758 175.900 0.130 0.000 1.163 191 Y CA 2.427 60.600 58.100 0.122 0.000 1.135 191 Y CB -0.283 38.183 38.460 0.009 0.000 0.970 191 Y HN 0.161 nan 8.280 nan 0.000 0.498 192 E N -0.882 119.292 120.200 -0.044 0.000 2.482 192 E HA -0.089 4.261 4.350 -0.002 0.000 0.196 192 E C 2.328 178.840 176.600 -0.146 0.000 1.047 192 E CA 0.541 56.854 56.400 -0.146 0.000 0.869 192 E CB -0.012 29.675 29.700 -0.021 0.000 0.836 192 E HN 0.538 nan 8.360 nan 0.000 0.520 193 R N 0.714 121.095 120.500 -0.199 0.000 2.127 193 R HA 0.001 4.340 4.340 -0.002 0.000 0.217 193 R C 0.768 176.905 176.300 -0.270 0.000 1.074 193 R CA 0.987 56.912 56.100 -0.292 0.000 0.991 193 R CB -0.496 29.522 30.300 -0.470 0.000 0.895 193 R HN 0.110 nan 8.270 nan 0.000 0.450 194 H N -0.684 118.358 119.070 -0.047 0.000 2.499 194 H HA 0.343 4.898 4.556 -0.002 0.000 0.340 194 H C 0.182 175.470 175.328 -0.067 0.000 1.148 194 H CA -1.156 54.838 56.048 -0.090 0.000 1.215 194 H CB 2.079 31.739 29.762 -0.170 0.000 1.529 194 H HN 0.168 nan 8.280 nan 0.000 0.510 195 N N 1.102 119.823 118.700 0.035 0.000 2.322 195 N HA -0.093 4.646 4.740 -0.002 0.000 0.186 195 N C 0.065 175.593 175.510 0.029 0.000 1.037 195 N CA 0.580 53.647 53.050 0.028 0.000 0.869 195 N CB 0.433 38.922 38.487 0.003 0.000 1.036 195 N HN 0.579 nan 8.380 nan 0.000 0.439 196 S N -0.207 115.412 115.700 -0.135 0.000 2.475 196 S HA 0.514 4.983 4.470 -0.002 0.000 0.298 196 S C -1.191 173.165 174.600 -0.407 0.000 1.119 196 S CA -0.664 57.427 58.200 -0.182 0.000 1.085 196 S CB 1.072 64.184 63.200 -0.147 0.000 1.028 196 S HN 0.136 nan 8.310 nan 0.000 0.489 197 Y N 0.864 120.865 120.300 -0.498 0.000 2.376 197 Y HA 0.587 5.136 4.550 -0.001 0.000 0.340 197 Y C 0.392 176.134 175.900 -0.264 0.000 0.965 197 Y CA -0.670 57.210 58.100 -0.366 0.000 1.078 197 Y CB 2.490 40.696 38.460 -0.422 0.000 1.193 197 Y HN 0.726 nan 8.280 nan 0.000 0.452 198 T N 2.350 116.925 114.554 0.035 0.000 2.886 198 T HA 0.346 4.695 4.350 -0.002 0.000 0.292 198 T C -1.302 173.289 174.700 -0.183 0.000 1.012 198 T CA -0.577 61.486 62.100 -0.062 0.000 0.982 198 T CB 1.199 70.010 68.868 -0.095 0.000 1.018 198 T HN 0.757 nan 8.240 nan 0.000 0.451 199 c N 3.802 122.173 118.600 -0.380 0.000 2.322 199 c HA 0.636 5.205 4.570 -0.002 0.000 0.324 199 c C -0.352 173.490 174.090 -0.413 0.000 1.284 199 c CA -0.380 55.515 56.329 -0.723 0.000 1.606 199 c CB -0.585 41.439 42.510 -0.810 0.000 2.251 199 c HN 0.936 nan 8.230 nan 0.000 0.502 200 E N 3.684 123.651 120.200 -0.388 0.000 2.199 200 E HA 0.599 4.948 4.350 -0.002 0.000 0.265 200 E C -0.798 175.669 176.600 -0.222 0.000 0.882 200 E CA -0.293 55.965 56.400 -0.236 0.000 0.759 200 E CB 1.940 31.542 29.700 -0.164 0.000 1.148 200 E HN 0.838 nan 8.360 nan 0.000 0.412 201 A N 2.835 125.548 122.820 -0.178 0.000 2.287 201 A HA 0.491 4.810 4.320 -0.002 0.000 0.317 201 A C -0.322 177.200 177.584 -0.105 0.000 1.220 201 A CA -0.505 51.431 52.037 -0.167 0.000 0.835 201 A CB 1.073 19.955 19.000 -0.197 0.000 1.180 201 A HN 0.468 nan 8.150 nan 0.000 0.500 202 T N 3.196 117.703 114.554 -0.078 0.000 2.795 202 T HA 0.535 4.885 4.350 -0.002 0.000 0.282 202 T C -0.583 174.128 174.700 0.019 0.000 0.980 202 T CA -0.019 62.064 62.100 -0.028 0.000 1.012 202 T CB 0.279 69.131 68.868 -0.027 0.000 0.936 202 T HN 0.728 nan 8.240 nan 0.000 0.457 203 H N 1.853 120.875 119.070 -0.081 0.000 3.016 203 H HA 0.257 4.812 4.556 -0.002 0.000 0.362 203 H C 0.528 175.842 175.328 -0.023 0.000 1.233 203 H CA -0.718 55.288 56.048 -0.069 0.000 1.124 203 H CB 1.793 31.497 29.762 -0.097 0.000 1.850 203 H HN 0.626 nan 8.280 nan 0.000 0.549 204 K N 0.497 120.591 120.400 -0.510 0.000 2.515 204 K HA -0.059 4.260 4.320 -0.002 0.000 0.196 204 K C 0.901 177.443 176.600 -0.096 0.000 1.038 204 K CA 1.841 57.965 56.287 -0.272 0.000 0.967 204 K CB -0.029 32.304 32.500 -0.277 0.000 0.780 204 K HN 0.472 nan 8.250 nan 0.000 0.483 205 T N -2.454 112.138 114.554 0.063 0.000 3.085 205 T HA -0.006 4.343 4.350 -0.002 0.000 0.263 205 T C 0.690 175.452 174.700 0.104 0.000 1.127 205 T CA 0.214 62.417 62.100 0.172 0.000 1.103 205 T CB 0.036 69.098 68.868 0.323 0.000 0.921 205 T HN 0.202 nan 8.240 nan 0.000 0.510 206 S N -0.041 115.703 115.700 0.074 0.000 2.537 206 S HA 0.402 4.871 4.470 -0.002 0.000 0.271 206 S C 0.801 175.411 174.600 0.018 0.000 1.148 206 S CA -0.196 58.028 58.200 0.041 0.000 0.868 206 S CB 1.411 64.635 63.200 0.041 0.000 1.115 206 S HN 0.237 nan 8.310 nan 0.000 0.461 207 T N 1.220 115.779 114.554 0.008 0.000 2.951 207 T HA 0.126 4.475 4.350 -0.002 0.000 0.268 207 T C 0.737 175.434 174.700 -0.004 0.000 1.073 207 T CA 0.528 62.627 62.100 -0.001 0.000 1.134 207 T CB -0.254 68.613 68.868 -0.003 0.000 0.884 207 T HN 0.432 nan 8.240 nan 0.000 0.479 208 S N 3.420 119.119 115.700 -0.002 0.000 2.457 208 S HA 0.449 4.918 4.470 -0.002 0.000 0.289 208 S C -2.363 172.230 174.600 -0.013 0.000 1.163 208 S CA -1.243 56.951 58.200 -0.009 0.000 1.078 208 S CB 1.069 64.264 63.200 -0.008 0.000 0.987 208 S HN 0.293 nan 8.310 nan 0.000 0.482 209 P HA 0.285 nan 4.420 nan 0.000 0.274 209 P C -0.772 176.501 177.300 -0.046 0.000 1.231 209 P CA -0.621 62.456 63.100 -0.039 0.000 0.790 209 P CB 0.322 31.989 31.700 -0.055 0.000 0.951 210 I N 1.956 122.492 120.570 -0.057 0.000 2.452 210 I HA 0.069 4.238 4.170 -0.002 0.000 0.287 210 I C 0.344 176.408 176.117 -0.087 0.000 1.079 210 I CA -0.067 61.196 61.300 -0.062 0.000 1.387 210 I CB 0.293 38.255 38.000 -0.062 0.000 1.404 210 I HN 0.024 nan 8.210 nan 0.000 0.522 211 V N 7.074 126.942 119.914 -0.075 0.000 2.384 211 V HA 0.521 4.640 4.120 -0.002 0.000 0.287 211 V C -0.033 176.013 176.094 -0.080 0.000 1.020 211 V CA -0.731 61.516 62.300 -0.089 0.000 0.850 211 V CB 1.652 33.431 31.823 -0.072 0.000 0.987 211 V HN 0.548 nan 8.190 nan 0.000 0.436 212 K N 3.022 123.361 120.400 -0.101 0.000 2.443 212 K HA 0.786 5.105 4.320 -0.002 0.000 0.252 212 K C -0.573 175.994 176.600 -0.056 0.000 0.933 212 K CA -0.221 56.022 56.287 -0.073 0.000 0.792 212 K CB 2.121 34.568 32.500 -0.088 0.000 1.185 212 K HN 0.897 nan 8.250 nan 0.000 0.425 213 S N 1.799 117.497 115.700 -0.004 0.000 2.638 213 S HA 0.861 5.330 4.470 -0.002 0.000 0.274 213 S C -1.154 173.524 174.600 0.130 0.000 1.157 213 S CA -0.898 57.307 58.200 0.009 0.000 0.826 213 S CB 0.939 64.107 63.200 -0.054 0.000 1.139 213 S HN 0.469 nan 8.310 nan 0.000 0.474 214 F N -0.845 119.155 119.950 0.084 0.000 2.662 214 F HA 0.744 5.270 4.527 -0.002 0.000 0.312 214 F C -1.278 174.602 175.800 0.133 0.000 1.113 214 F CA -1.075 56.976 58.000 0.085 0.000 0.951 214 F CB 0.948 39.993 39.000 0.074 0.000 1.344 214 F HN 0.515 nan 8.300 nan 0.000 0.462 215 N N 1.875 120.761 118.700 0.311 0.000 2.399 215 N HA 0.387 5.126 4.740 -0.002 0.000 0.295 215 N C -0.329 175.413 175.510 0.387 0.000 1.048 215 N CA -0.711 52.476 53.050 0.229 0.000 0.886 215 N CB 2.055 40.617 38.487 0.126 0.000 1.185 215 N HN 0.572 nan 8.380 nan 0.000 0.487 216 R N 0.000 120.684 120.500 0.306 0.000 2.786 216 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 216 R CA 0.000 56.255 56.100 0.258 0.000 0.921 216 R CB 0.000 30.323 30.300 0.039 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535