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 1frz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 R N 2.514 123.021 120.500 0.011 0.000 2.514 2 R HA 0.794 5.136 4.340 0.004 0.000 0.301 2 R C -1.496 174.622 176.300 -0.303 0.000 0.962 2 R CA -0.786 55.285 56.100 -0.048 0.000 0.882 2 R CB 2.335 32.624 30.300 -0.019 0.000 1.143 2 R HN 0.714 nan 8.270 nan 0.000 0.452 3 L N 4.327 125.208 121.223 -0.569 0.000 2.376 3 L HA 0.465 4.808 4.340 0.004 0.000 0.275 3 L C -1.122 175.428 176.870 -0.533 0.000 0.987 3 L CA -0.791 53.594 54.840 -0.758 0.000 0.828 3 L CB 1.338 42.508 42.059 -1.482 0.000 1.249 3 L HN 0.514 nan 8.230 nan 0.000 0.409 4 I N 7.015 127.274 120.570 -0.519 0.000 2.287 4 I HA 0.314 4.487 4.170 0.004 0.000 0.290 4 I C -2.178 173.706 176.117 -0.389 0.000 1.069 4 I CA -2.548 58.428 61.300 -0.540 0.000 1.237 4 I CB 0.631 38.016 38.000 -1.025 0.000 1.418 4 I HN 0.404 nan 8.210 nan 0.000 0.481 5 P HA 0.394 nan 4.420 nan 0.000 0.274 5 P C -0.487 176.737 177.300 -0.125 0.000 1.504 5 P CA -0.116 62.893 63.100 -0.150 0.000 1.011 5 P CB 0.974 32.638 31.700 -0.061 0.000 1.366 6 L N 2.241 123.385 121.223 -0.132 0.000 2.421 6 L HA 0.487 4.829 4.340 0.004 0.000 0.267 6 L C 1.750 178.591 176.870 -0.048 0.000 1.036 6 L CA -0.539 54.252 54.840 -0.083 0.000 0.829 6 L CB 0.595 42.603 42.059 -0.086 0.000 1.437 6 L HN 0.108 nan 8.230 nan 0.000 0.488 7 T N -2.110 112.430 114.554 -0.023 0.000 3.045 7 T HA 0.058 4.410 4.350 0.004 0.000 0.239 7 T C 0.483 175.178 174.700 -0.008 0.000 1.008 7 T CA 0.643 62.736 62.100 -0.013 0.000 1.143 7 T CB 0.233 69.099 68.868 -0.003 0.000 0.894 7 T HN 0.780 nan 8.240 nan 0.000 0.451 8 T N -0.987 113.567 114.554 -0.001 0.000 2.940 8 T HA 0.775 5.127 4.350 0.004 0.000 0.288 8 T C 1.431 176.136 174.700 0.008 0.000 1.045 8 T CA -0.253 61.850 62.100 0.005 0.000 1.018 8 T CB 1.711 70.586 68.868 0.013 0.000 1.151 8 T HN 0.008 nan 8.240 nan 0.000 0.529 9 A N 0.064 122.891 122.820 0.012 0.000 1.972 9 A HA 0.013 4.336 4.320 0.004 0.000 0.219 9 A C 2.165 179.764 177.584 0.025 0.000 1.169 9 A CA 1.816 53.863 52.037 0.016 0.000 0.635 9 A CB -1.111 17.902 19.000 0.022 0.000 0.810 9 A HN 0.938 nan 8.150 nan 0.000 0.446 10 E N 0.031 120.247 120.200 0.028 0.000 2.047 10 E HA -0.182 4.170 4.350 0.004 0.000 0.191 10 E C 2.204 178.831 176.600 0.046 0.000 0.987 10 E CA 1.648 58.069 56.400 0.035 0.000 0.799 10 E CB -0.245 29.474 29.700 0.031 0.000 0.752 10 E HN 0.727 nan 8.360 nan 0.000 0.449 11 Q N -0.552 119.276 119.800 0.046 0.000 2.050 11 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 11 Q C 2.275 178.335 176.000 0.100 0.000 0.980 11 Q CA 1.607 57.452 55.803 0.070 0.000 0.840 11 Q CB -0.088 28.681 28.738 0.052 0.000 0.898 11 Q HN 0.188 nan 8.270 nan 0.000 0.424 12 V N 0.573 120.523 119.914 0.060 0.000 2.282 12 V HA -0.265 3.857 4.120 0.004 0.000 0.249 12 V C 2.224 178.380 176.094 0.103 0.000 1.057 12 V CA 2.092 64.429 62.300 0.060 0.000 1.032 12 V CB -1.201 30.623 31.823 0.002 0.000 0.645 12 V HN 0.577 nan 8.190 nan 0.000 0.447 13 G N -0.598 108.240 108.800 0.064 0.000 2.418 13 G HA2 -0.320 3.643 3.960 0.004 0.000 0.217 13 G HA3 -0.320 3.643 3.960 0.004 0.000 0.217 13 G C 1.610 176.553 174.900 0.072 0.000 1.158 13 G CA 1.161 46.289 45.100 0.046 0.000 0.771 13 G HN 0.467 nan 8.290 nan 0.000 0.545 14 K N -0.313 120.142 120.400 0.091 0.000 2.057 14 K HA -0.066 4.256 4.320 0.004 0.000 0.206 14 K C 1.971 178.631 176.600 0.099 0.000 1.050 14 K CA 0.970 57.305 56.287 0.080 0.000 0.935 14 K CB -0.506 32.039 32.500 0.076 0.000 0.715 14 K HN 0.446 nan 8.250 nan 0.000 0.439 15 W N 0.550 121.851 121.300 0.002 0.000 2.355 15 W HA -0.142 4.520 4.660 0.003 0.000 0.309 15 W C 1.969 178.504 176.519 0.026 0.000 1.206 15 W CA 2.408 59.758 57.345 0.009 0.000 1.284 15 W CB -0.423 29.028 29.460 -0.015 0.000 1.145 15 W HN 0.147 nan 8.180 nan 0.000 0.502 16 A N 0.436 123.481 122.820 0.375 0.000 1.877 16 A HA -0.106 4.217 4.320 0.004 0.000 0.216 16 A C 2.032 179.663 177.584 0.079 0.000 1.186 16 A CA 2.521 54.715 52.037 0.262 0.000 0.620 16 A CB -1.556 17.544 19.000 0.167 0.000 0.822 16 A HN 0.376 nan 8.150 nan 0.000 0.443 17 A N -0.303 122.537 122.820 0.033 0.000 1.902 17 A HA -0.186 4.136 4.320 0.004 0.000 0.217 17 A C 2.262 179.826 177.584 -0.033 0.000 1.181 17 A CA 1.844 53.888 52.037 0.011 0.000 0.623 17 A CB -0.505 18.511 19.000 0.028 0.000 0.818 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 R N -1.485 118.959 120.500 -0.094 0.000 2.120 18 R HA -0.179 4.164 4.340 0.004 0.000 0.234 18 R C 2.205 178.364 176.300 -0.235 0.000 1.123 18 R CA 1.566 57.564 56.100 -0.169 0.000 0.975 18 R CB -0.466 29.697 30.300 -0.228 0.000 0.866 18 R HN 0.786 nan 8.270 nan 0.000 0.446 19 H N 0.198 119.028 119.070 -0.399 0.000 2.395 19 H HA -0.041 4.517 4.556 0.003 0.000 0.299 19 H C 1.958 177.181 175.328 -0.174 0.000 1.070 19 H CA 1.678 57.492 56.048 -0.390 0.000 1.356 19 H CB 0.159 29.611 29.762 -0.517 0.000 1.401 19 H HN 0.240 nan 8.280 nan 0.000 0.524 20 I N 0.100 120.616 120.570 -0.089 0.000 2.252 20 I HA -0.232 3.940 4.170 0.004 0.000 0.245 20 I C 2.620 178.614 176.117 -0.206 0.000 1.102 20 I CA 0.653 61.903 61.300 -0.084 0.000 1.385 20 I CB -0.131 37.892 38.000 0.037 0.000 1.064 20 I HN 0.057 nan 8.210 nan 0.000 0.414 21 V N 1.254 121.068 119.914 -0.167 0.000 2.287 21 V HA -0.320 3.802 4.120 0.004 0.000 0.248 21 V C 1.933 177.876 176.094 -0.251 0.000 1.053 21 V CA 2.459 64.637 62.300 -0.204 0.000 1.027 21 V CB -1.020 30.723 31.823 -0.134 0.000 0.646 21 V HN 0.485 nan 8.190 nan 0.000 0.447 22 N N -0.488 118.064 118.700 -0.246 0.000 2.223 22 N HA -0.152 4.591 4.740 0.004 0.000 0.185 22 N C 2.017 177.380 175.510 -0.244 0.000 1.016 22 N CA 0.735 53.648 53.050 -0.228 0.000 0.863 22 N CB -0.104 38.247 38.487 -0.226 0.000 0.983 22 N HN 0.299 nan 8.380 nan 0.000 0.429 23 R N 0.989 121.293 120.500 -0.326 0.000 2.075 23 R HA 0.022 4.364 4.340 0.004 0.000 0.232 23 R C 2.116 178.203 176.300 -0.355 0.000 1.126 23 R CA 0.762 56.706 56.100 -0.260 0.000 0.963 23 R CB -0.779 29.399 30.300 -0.203 0.000 0.858 23 R HN 0.349 nan 8.270 nan 0.000 0.435 24 I N 1.396 121.562 120.570 -0.672 0.000 2.142 24 I HA -0.284 3.888 4.170 0.004 0.000 0.240 24 I C 1.750 177.695 176.117 -0.285 0.000 1.078 24 I CA 1.228 62.044 61.300 -0.808 0.000 1.343 24 I CB -0.412 37.121 38.000 -0.779 0.000 1.046 24 I HN 0.110 nan 8.210 nan 0.000 0.405 25 N N 1.133 119.693 118.700 -0.232 0.000 2.223 25 N HA -0.135 4.607 4.740 0.004 0.000 0.185 25 N C 1.754 177.222 175.510 -0.070 0.000 1.016 25 N CA 1.572 54.544 53.050 -0.130 0.000 0.863 25 N CB -0.340 38.068 38.487 -0.132 0.000 0.983 25 N HN 0.374 nan 8.380 nan 0.000 0.429 26 A N -0.379 122.404 122.820 -0.061 0.000 2.016 26 A HA -0.009 4.313 4.320 0.004 0.000 0.217 26 A C 1.969 179.574 177.584 0.034 0.000 1.162 26 A CA 0.388 52.414 52.037 -0.019 0.000 0.662 26 A CB -0.610 18.380 19.000 -0.017 0.000 0.812 26 A HN 0.270 nan 8.150 nan 0.000 0.450 27 F N -0.043 119.854 119.950 -0.089 0.000 2.234 27 F HA 0.094 4.622 4.527 0.001 0.000 0.296 27 F C 0.559 176.335 175.800 -0.041 0.000 1.089 27 F CA 1.217 59.193 58.000 -0.039 0.000 1.343 27 F CB -0.025 38.996 39.000 0.036 0.000 1.040 27 F HN 0.149 nan 8.300 nan 0.000 0.498 28 K N 1.074 121.510 120.400 0.060 0.000 3.939 28 K HA -0.147 4.175 4.320 0.004 0.000 0.281 28 K C -2.542 174.066 176.600 0.013 0.000 0.981 28 K CA 0.222 56.500 56.287 -0.015 0.000 0.833 28 K CB -1.711 30.731 32.500 -0.097 0.000 1.501 28 K HN 0.233 nan 8.250 nan 0.000 0.445 29 P HA -0.002 nan 4.420 nan 0.000 0.271 29 P C 0.008 177.335 177.300 0.045 0.000 1.216 29 P CA 0.142 63.435 63.100 0.321 0.000 0.771 29 P CB 1.235 33.203 31.700 0.447 0.000 0.864 30 T N -1.707 112.803 114.554 -0.073 0.000 2.910 30 T HA 0.584 4.936 4.350 0.004 0.000 0.287 30 T C 1.243 175.679 174.700 -0.440 0.000 1.050 30 T CA -0.304 61.560 62.100 -0.392 0.000 1.011 30 T CB 1.201 69.945 68.868 -0.205 0.000 1.195 30 T HN 0.237 nan 8.240 nan 0.000 0.540 31 A N 0.211 122.699 122.820 -0.552 0.000 2.067 31 A HA 0.021 4.344 4.320 0.004 0.000 0.219 31 A C 1.622 179.229 177.584 0.038 0.000 1.158 31 A CA 1.385 53.373 52.037 -0.081 0.000 0.661 31 A CB -0.762 18.274 19.000 0.059 0.000 0.801 31 A HN 0.896 nan 8.150 nan 0.000 0.452 32 D N -1.570 118.827 120.400 -0.005 0.000 2.339 32 D HA 0.057 4.700 4.640 0.004 0.000 0.217 32 D C 0.778 177.128 176.300 0.083 0.000 1.050 32 D CA 0.229 54.255 54.000 0.042 0.000 0.856 32 D CB 0.225 41.032 40.800 0.012 0.000 0.922 32 D HN 0.418 nan 8.370 nan 0.000 0.518 33 R N 1.404 121.964 120.500 0.100 0.000 3.033 33 R HA 0.169 4.511 4.340 0.004 0.000 0.236 33 R C -3.123 173.376 176.300 0.333 0.000 1.774 33 R CA -1.015 55.202 56.100 0.195 0.000 1.401 33 R CB 1.672 32.024 30.300 0.087 0.000 1.539 33 R HN -0.123 nan 8.270 nan 0.000 0.618 34 P HA 0.132 nan 4.420 nan 0.000 0.276 34 P C -0.911 176.580 177.300 0.318 0.000 1.252 34 P CA -0.423 62.876 63.100 0.333 0.000 0.802 34 P CB 0.815 32.650 31.700 0.225 0.000 1.035 35 F N 1.401 121.352 119.950 0.002 0.000 2.410 35 F HA 0.306 4.838 4.527 0.007 0.000 0.349 35 F C -0.512 175.275 175.800 -0.023 0.000 1.117 35 F CA -0.429 57.391 58.000 -0.301 0.000 1.104 35 F CB 0.817 39.586 39.000 -0.386 0.000 1.122 35 F HN -0.042 nan 8.300 nan 0.000 0.483 36 V N 8.003 127.768 119.914 -0.247 0.000 2.350 36 V HA 0.295 4.417 4.120 0.004 0.000 0.276 36 V C -0.184 175.705 176.094 -0.342 0.000 1.028 36 V CA -0.742 61.386 62.300 -0.287 0.000 0.860 36 V CB 1.185 32.785 31.823 -0.371 0.000 0.990 36 V HN 0.653 nan 8.190 nan 0.000 0.453 37 L N 4.344 125.517 121.223 -0.082 0.000 2.313 37 L HA 0.754 5.096 4.340 0.004 0.000 0.283 37 L C 0.585 177.340 176.870 -0.191 0.000 1.013 37 L CA -0.288 54.536 54.840 -0.026 0.000 0.816 37 L CB 1.607 43.797 42.059 0.218 0.000 1.236 37 L HN 0.786 nan 8.230 nan 0.000 0.419 38 G N 5.439 113.928 108.800 -0.518 0.000 2.348 38 G HA2 0.626 4.589 3.960 0.004 0.000 0.312 38 G HA3 0.626 4.589 3.960 0.004 0.000 0.312 38 G C -0.991 173.620 174.900 -0.481 0.000 1.126 38 G CA -0.412 43.990 45.100 -1.164 0.000 0.865 38 G HN 0.476 nan 8.290 nan 0.000 0.474 39 L N 3.459 124.607 121.223 -0.125 0.000 2.354 39 L HA 0.628 4.971 4.340 0.004 0.000 0.264 39 L C -2.248 174.701 176.870 0.132 0.000 1.008 39 L CA -2.016 52.864 54.840 0.067 0.000 0.819 39 L CB 3.413 45.513 42.059 0.068 0.000 1.339 39 L HN 0.386 nan 8.230 nan 0.000 0.420 40 P HA 0.515 nan 4.420 nan 0.000 0.291 40 P C -1.388 175.776 177.300 -0.227 0.000 1.304 40 P CA -0.461 62.575 63.100 -0.107 0.000 0.929 40 P CB 2.437 34.072 31.700 -0.108 0.000 1.317 41 T N -4.261 109.944 114.554 -0.582 0.000 2.773 41 T HA 0.826 5.179 4.350 0.004 0.000 0.278 41 T C 0.236 174.427 174.700 -0.848 0.000 1.011 41 T CA -0.254 61.188 62.100 -1.097 0.000 1.014 41 T CB 0.893 68.673 68.868 -1.815 0.000 1.293 41 T HN 0.864 nan 8.240 nan 0.000 0.554 42 G N -0.933 107.252 108.800 -1.025 0.000 2.422 42 G HA2 0.316 4.279 3.960 0.004 0.000 0.607 42 G HA3 0.316 4.279 3.960 0.004 0.000 0.607 42 G C 0.562 175.437 174.900 -0.041 0.000 1.270 42 G CA -0.010 44.869 45.100 -0.369 0.000 0.992 42 G HN 1.467 nan 8.290 nan 0.000 0.499 43 G N -1.368 107.561 108.800 0.215 0.000 2.464 43 G HA2 0.212 4.175 3.960 0.004 0.000 0.217 43 G HA3 0.212 4.175 3.960 0.004 0.000 0.217 43 G C 1.792 176.792 174.900 0.167 0.000 1.138 43 G CA 2.345 47.616 45.100 0.286 0.000 0.793 43 G HN 1.184 nan 8.290 nan 0.000 0.539 44 T N 2.168 116.781 114.554 0.098 0.000 2.665 44 T HA -0.098 4.254 4.350 0.004 0.000 0.268 44 T C 0.101 174.805 174.700 0.006 0.000 1.035 44 T CA 1.602 63.727 62.100 0.040 0.000 1.151 44 T CB -0.833 68.036 68.868 0.002 0.000 0.862 44 T HN 0.346 nan 8.240 nan 0.000 0.438 45 P HA 0.149 nan 4.420 nan 0.000 0.249 45 P C 1.221 178.479 177.300 -0.071 0.000 1.241 45 P CA 0.338 63.350 63.100 -0.146 0.000 0.781 45 P CB -0.137 31.384 31.700 -0.300 0.000 1.088 46 M N 0.868 120.537 119.600 0.116 0.000 2.073 46 M HA -0.109 4.373 4.480 0.004 0.000 0.258 46 M C 2.119 178.472 176.300 0.088 0.000 1.070 46 M CA 2.548 57.948 55.300 0.167 0.000 1.103 46 M CB -2.289 30.404 32.600 0.155 0.000 1.321 46 M HN 0.124 nan 8.290 nan 0.000 0.405 47 T N -3.265 111.314 114.554 0.042 0.000 2.962 47 T HA -0.075 4.277 4.350 0.004 0.000 0.270 47 T C 1.713 176.417 174.700 0.006 0.000 1.088 47 T CA 1.763 63.881 62.100 0.031 0.000 1.127 47 T CB -0.738 68.147 68.868 0.029 0.000 0.883 47 T HN 0.301 nan 8.240 nan 0.000 0.493 48 T N 0.725 115.240 114.554 -0.066 0.000 2.851 48 T HA 0.065 4.417 4.350 0.004 0.000 0.262 48 T C 1.429 176.052 174.700 -0.128 0.000 1.043 48 T CA 0.826 62.847 62.100 -0.131 0.000 1.140 48 T CB -0.423 68.288 68.868 -0.262 0.000 0.872 48 T HN 0.395 nan 8.240 nan 0.000 0.446 49 Y N 1.522 121.785 120.300 -0.061 0.000 2.242 49 Y HA 0.028 4.580 4.550 0.003 0.000 0.291 49 Y C 2.446 178.355 175.900 0.015 0.000 1.137 49 Y CA 0.571 58.617 58.100 -0.091 0.000 1.181 49 Y CB -0.387 38.005 38.460 -0.113 0.000 0.989 49 Y HN 0.024 nan 8.280 nan 0.000 0.527 50 K N 0.127 120.621 120.400 0.157 0.000 2.032 50 K HA -0.135 4.188 4.320 0.004 0.000 0.209 50 K C 2.340 178.996 176.600 0.094 0.000 1.048 50 K CA 1.428 57.772 56.287 0.096 0.000 0.927 50 K CB -0.660 31.875 32.500 0.058 0.000 0.712 50 K HN 0.226 nan 8.250 nan 0.000 0.441 51 A N 0.332 123.200 122.820 0.080 0.000 1.930 51 A HA -0.109 4.214 4.320 0.004 0.000 0.217 51 A C 2.154 179.811 177.584 0.121 0.000 1.175 51 A CA 1.242 53.325 52.037 0.077 0.000 0.627 51 A CB -0.596 18.435 19.000 0.053 0.000 0.815 51 A HN 0.243 nan 8.150 nan 0.000 0.443 52 L N -0.586 120.734 121.223 0.161 0.000 2.017 52 L HA -0.163 4.179 4.340 0.004 0.000 0.208 52 L C 2.559 179.649 176.870 0.368 0.000 1.073 52 L CA 1.183 56.190 54.840 0.279 0.000 0.745 52 L CB -0.475 41.764 42.059 0.301 0.000 0.894 52 L HN 0.263 nan 8.230 nan 0.000 0.432 53 V N -0.249 119.857 119.914 0.321 0.000 2.343 53 V HA -0.289 3.833 4.120 0.004 0.000 0.247 53 V C 2.338 178.564 176.094 0.219 0.000 1.051 53 V CA 1.754 64.224 62.300 0.282 0.000 1.036 53 V CB -0.470 31.450 31.823 0.162 0.000 0.654 53 V HN 0.451 nan 8.190 nan 0.000 0.451 54 E N -0.222 120.063 120.200 0.142 0.000 2.023 54 E HA -0.264 4.088 4.350 0.004 0.000 0.196 54 E C 2.248 178.906 176.600 0.098 0.000 1.003 54 E CA 1.831 58.284 56.400 0.089 0.000 0.809 54 E CB -0.266 29.469 29.700 0.059 0.000 0.755 54 E HN 0.520 nan 8.360 nan 0.000 0.449 55 M N -0.004 119.668 119.600 0.120 0.000 2.267 55 M HA -0.198 4.284 4.480 0.004 0.000 0.263 55 M C 2.383 178.754 176.300 0.119 0.000 1.063 55 M CA 1.287 56.643 55.300 0.094 0.000 1.090 55 M CB -0.458 32.195 32.600 0.088 0.000 1.392 55 M HN 0.281 nan 8.290 nan 0.000 0.422 56 H N 0.955 120.098 119.070 0.123 0.000 2.333 56 H HA -0.067 4.491 4.556 0.004 0.000 0.302 56 H C 1.712 177.081 175.328 0.068 0.000 1.075 56 H CA 1.359 57.481 56.048 0.123 0.000 1.348 56 H CB 0.144 30.071 29.762 0.274 0.000 1.393 56 H HN 0.314 nan 8.280 nan 0.000 0.509 57 K N 0.295 120.658 120.400 -0.062 0.000 2.209 57 K HA -0.027 4.296 4.320 0.004 0.000 0.204 57 K C 2.026 178.556 176.600 -0.116 0.000 1.048 57 K CA 0.775 56.981 56.287 -0.135 0.000 0.940 57 K CB 0.074 32.566 32.500 -0.013 0.000 0.729 57 K HN 0.258 nan 8.250 nan 0.000 0.451 58 A N 0.361 123.143 122.820 -0.064 0.000 2.238 58 A HA 0.164 4.487 4.320 0.004 0.000 0.208 58 A C 1.335 178.876 177.584 -0.071 0.000 1.177 58 A CA 0.814 52.821 52.037 -0.051 0.000 0.804 58 A CB -0.258 18.729 19.000 -0.022 0.000 0.823 58 A HN 0.397 nan 8.150 nan 0.000 0.482 59 G N -1.247 107.485 108.800 -0.114 0.000 2.136 59 G HA2 -0.310 3.653 3.960 0.004 0.000 0.242 59 G HA3 -0.310 3.653 3.960 0.004 0.000 0.242 59 G C 0.597 175.453 174.900 -0.073 0.000 0.989 59 G CA 0.698 45.732 45.100 -0.110 0.000 0.682 59 G HN 0.522 nan 8.290 nan 0.000 0.522 60 Q N -1.141 118.627 119.800 -0.054 0.000 2.354 60 Q HA 0.417 4.759 4.340 0.004 0.000 0.203 60 Q C 0.855 176.809 176.000 -0.076 0.000 0.933 60 Q CA 1.387 57.158 55.803 -0.053 0.000 0.901 60 Q CB 0.757 29.472 28.738 -0.037 0.000 1.007 60 Q HN 0.703 nan 8.270 nan 0.000 0.495 61 V N -1.230 118.645 119.914 -0.065 0.000 2.971 61 V HA 0.538 4.660 4.120 0.004 0.000 0.309 61 V C -0.924 175.097 176.094 -0.121 0.000 1.130 61 V CA -1.099 61.094 62.300 -0.177 0.000 0.964 61 V CB 2.019 33.654 31.823 -0.315 0.000 1.029 61 V HN -0.140 nan 8.190 nan 0.000 0.427 62 S N 1.410 116.951 115.700 -0.265 0.000 2.561 62 S HA 0.727 5.199 4.470 0.004 0.000 0.303 62 S C -0.620 173.762 174.600 -0.363 0.000 1.110 62 S CA -0.402 57.715 58.200 -0.138 0.000 1.034 62 S CB 0.925 64.099 63.200 -0.043 0.000 1.010 62 S HN 0.522 nan 8.310 nan 0.000 0.482 63 F N 3.243 123.172 119.950 -0.036 0.000 2.639 63 F HA 0.367 4.896 4.527 0.003 0.000 0.300 63 F C 1.872 177.618 175.800 -0.089 0.000 1.109 63 F CA -0.446 57.520 58.000 -0.057 0.000 1.335 63 F CB 0.250 39.181 39.000 -0.114 0.000 1.014 63 F HN 0.513 nan 8.300 nan 0.000 0.537 64 K N 0.777 121.165 120.400 -0.020 0.000 2.074 64 K HA -0.195 4.127 4.320 0.004 0.000 0.209 64 K C 0.516 176.938 176.600 -0.296 0.000 1.048 64 K CA 1.986 58.157 56.287 -0.193 0.000 0.926 64 K CB -0.494 31.826 32.500 -0.300 0.000 0.713 64 K HN 0.399 nan 8.250 nan 0.000 0.444 65 H N -1.064 118.046 119.070 0.066 0.000 2.490 65 H HA 0.350 4.908 4.556 0.004 0.000 0.285 65 H C -1.250 174.150 175.328 0.120 0.000 1.127 65 H CA -0.647 55.454 56.048 0.088 0.000 0.993 65 H CB 0.738 30.559 29.762 0.098 0.000 1.653 65 H HN -0.159 nan 8.280 nan 0.000 0.557 66 V N 1.717 121.747 119.914 0.193 0.000 2.459 66 V HA 0.241 4.363 4.120 0.004 0.000 0.295 66 V C -0.179 175.970 176.094 0.091 0.000 1.029 66 V CA -0.817 61.616 62.300 0.223 0.000 0.874 66 V CB 2.166 34.206 31.823 0.363 0.000 0.985 66 V HN 0.069 nan 8.190 nan 0.000 0.438 67 V N 4.571 124.475 119.914 -0.015 0.000 2.483 67 V HA 0.623 4.745 4.120 0.004 0.000 0.295 67 V C 0.370 176.344 176.094 -0.201 0.000 1.035 67 V CA -0.291 61.871 62.300 -0.229 0.000 0.896 67 V CB 2.214 33.699 31.823 -0.563 0.000 0.986 67 V HN 1.041 nan 8.190 nan 0.000 0.447 68 T N 1.432 115.825 114.554 -0.268 0.000 2.932 68 T HA 0.817 5.169 4.350 0.004 0.000 0.289 68 T C -1.054 173.410 174.700 -0.394 0.000 1.039 68 T CA -0.564 61.440 62.100 -0.160 0.000 1.024 68 T CB 1.688 70.597 68.868 0.069 0.000 1.090 68 T HN 0.205 nan 8.240 nan 0.000 0.496 69 F N 0.739 120.639 119.950 -0.083 0.000 2.574 69 F HA 0.491 5.023 4.527 0.007 0.000 0.313 69 F C 0.024 175.872 175.800 0.081 0.000 1.130 69 F CA -0.922 57.073 58.000 -0.009 0.000 0.936 69 F CB 2.272 41.168 39.000 -0.173 0.000 1.219 69 F HN 0.576 nan 8.300 nan 0.000 0.445 70 N N 2.039 121.005 118.700 0.444 0.000 2.495 70 N HA 0.428 5.171 4.740 0.004 0.000 0.280 70 N C 0.935 176.707 175.510 0.437 0.000 1.168 70 N CA -0.468 52.785 53.050 0.338 0.000 0.978 70 N CB 1.120 39.752 38.487 0.242 0.000 1.191 70 N HN 0.647 nan 8.380 nan 0.000 0.497 71 M N 0.030 119.828 119.600 0.331 0.000 2.099 71 M HA -0.086 4.397 4.480 0.004 0.000 0.262 71 M C -0.354 176.010 176.300 0.106 0.000 1.067 71 M CA 1.638 57.084 55.300 0.245 0.000 1.124 71 M CB -0.291 32.319 32.600 0.015 0.000 1.353 71 M HN 0.682 nan 8.290 nan 0.000 0.410 72 D N -2.283 118.152 120.400 0.059 0.000 2.825 72 D HA 0.574 5.216 4.640 0.004 0.000 0.327 72 D C -1.065 175.379 176.300 0.241 0.000 1.277 72 D CA -0.767 53.294 54.000 0.102 0.000 0.950 72 D CB 1.051 41.897 40.800 0.077 0.000 1.438 72 D HN -0.096 nan 8.370 nan 0.000 0.526 73 E N -2.018 118.301 120.200 0.197 0.000 2.388 73 E HA 0.352 4.705 4.350 0.004 0.000 0.281 73 E C -2.038 174.511 176.600 -0.086 0.000 1.046 73 E CA -0.638 55.808 56.400 0.076 0.000 0.825 73 E CB 0.691 30.456 29.700 0.108 0.000 1.243 73 E HN 0.387 nan 8.360 nan 0.000 0.438 74 Y N 0.959 121.165 120.300 -0.156 0.000 2.346 74 Y HA 0.361 4.914 4.550 0.005 0.000 0.330 74 Y C 0.377 176.237 175.900 -0.067 0.000 1.178 74 Y CA -0.281 57.727 58.100 -0.153 0.000 1.331 74 Y CB 0.963 39.281 38.460 -0.236 0.000 1.253 74 Y HN 0.270 nan 8.280 nan 0.000 0.529 75 V N 2.491 122.496 119.914 0.151 0.000 2.465 75 V HA 0.414 4.536 4.120 0.004 0.000 0.279 75 V C 0.804 176.941 176.094 0.072 0.000 1.045 75 V CA 0.274 62.633 62.300 0.099 0.000 0.938 75 V CB 0.783 32.679 31.823 0.121 0.000 0.986 75 V HN 1.033 nan 8.190 nan 0.000 0.467 76 G N 4.409 113.234 108.800 0.042 0.000 2.155 76 G HA2 -0.192 3.770 3.960 0.004 0.000 0.257 76 G HA3 -0.192 3.770 3.960 0.004 0.000 0.257 76 G C -0.022 174.874 174.900 -0.006 0.000 0.983 76 G CA 0.156 45.267 45.100 0.018 0.000 0.676 76 G HN 0.549 nan 8.290 nan 0.000 0.528 77 L N 1.000 122.224 121.223 0.001 0.000 2.282 77 L HA 0.455 4.797 4.340 0.004 0.000 0.288 77 L C -1.857 175.031 176.870 0.030 0.000 1.033 77 L CA -1.664 53.163 54.840 -0.022 0.000 0.807 77 L CB 1.290 43.326 42.059 -0.039 0.000 1.209 77 L HN -0.138 nan 8.230 nan 0.000 0.423 78 P HA 0.001 nan 4.420 nan 0.000 0.264 78 P C 0.401 177.751 177.300 0.083 0.000 1.193 78 P CA 0.102 63.242 63.100 0.066 0.000 0.763 78 P CB 0.497 32.254 31.700 0.095 0.000 0.810 79 K N 3.340 123.743 120.400 0.006 0.000 2.211 79 K HA -0.195 4.128 4.320 0.004 0.000 0.204 79 K C 0.902 177.504 176.600 0.004 0.000 1.047 79 K CA 1.390 57.639 56.287 -0.063 0.000 0.935 79 K CB 0.173 32.501 32.500 -0.286 0.000 0.728 79 K HN 0.407 nan 8.250 nan 0.000 0.452 80 E N -0.151 120.068 120.200 0.033 0.000 2.371 80 E HA -0.101 4.251 4.350 0.004 0.000 0.194 80 E C 0.560 177.231 176.600 0.119 0.000 1.012 80 E CA 0.259 56.698 56.400 0.065 0.000 0.860 80 E CB -0.532 29.183 29.700 0.025 0.000 0.811 80 E HN 0.330 nan 8.360 nan 0.000 0.502 81 H N 3.834 122.944 119.070 0.066 0.000 3.034 81 H HA -0.018 4.541 4.556 0.004 0.000 0.324 81 H C -1.364 174.018 175.328 0.091 0.000 1.015 81 H CA -0.993 55.099 56.048 0.073 0.000 1.429 81 H CB 1.247 31.061 29.762 0.087 0.000 1.429 81 H HN -0.147 nan 8.280 nan 0.000 0.585 82 P HA -0.136 nan 4.420 nan 0.000 0.221 82 P C 0.546 177.966 177.300 0.199 0.000 1.145 82 P CA 1.072 64.205 63.100 0.056 0.000 0.795 82 P CB 0.512 32.165 31.700 -0.079 0.000 0.775 83 E N 0.047 120.498 120.200 0.417 0.000 2.474 83 E HA 0.055 4.408 4.350 0.004 0.000 0.195 83 E C 0.953 177.740 176.600 0.312 0.000 1.039 83 E CA 0.059 56.593 56.400 0.224 0.000 0.881 83 E CB -0.069 29.476 29.700 -0.258 0.000 0.970 83 E HN 0.329 nan 8.360 nan 0.000 0.486 84 S N -0.186 115.732 115.700 0.364 0.000 2.593 84 S HA 0.076 4.549 4.470 0.004 0.000 0.269 84 S C 0.861 175.725 174.600 0.440 0.000 1.334 84 S CA -0.415 57.978 58.200 0.321 0.000 1.015 84 S CB 0.520 63.903 63.200 0.305 0.000 0.912 84 S HN 0.013 nan 8.310 nan 0.000 0.541 85 Y N 0.299 120.763 120.300 0.273 0.000 2.516 85 Y HA 0.039 4.591 4.550 0.003 0.000 0.291 85 Y C 1.966 178.022 175.900 0.260 0.000 1.131 85 Y CA -0.017 58.191 58.100 0.179 0.000 1.281 85 Y CB -1.317 37.166 38.460 0.038 0.000 1.013 85 Y HN 0.925 nan 8.280 nan 0.000 0.554 86 Y N 0.172 120.681 120.300 0.348 0.000 2.163 86 Y HA -0.197 4.355 4.550 0.003 0.000 0.288 86 Y C 2.397 178.524 175.900 0.378 0.000 1.136 86 Y CA 1.822 60.128 58.100 0.343 0.000 1.147 86 Y CB -0.347 38.278 38.460 0.275 0.000 0.987 86 Y HN -0.066 nan 8.280 nan 0.000 0.509 87 S N 0.451 116.452 115.700 0.502 0.000 2.368 87 S HA -0.171 4.302 4.470 0.004 0.000 0.224 87 S C 1.742 176.444 174.600 0.170 0.000 1.029 87 S CA 1.256 59.645 58.200 0.315 0.000 0.988 87 S CB -0.855 62.521 63.200 0.293 0.000 0.838 87 S HN 0.593 nan 8.310 nan 0.000 0.462 88 F N 2.549 122.541 119.950 0.070 0.000 2.069 88 F HA -0.153 4.377 4.527 0.004 0.000 0.298 88 F C 2.151 177.810 175.800 -0.235 0.000 1.113 88 F CA 1.463 59.428 58.000 -0.059 0.000 1.214 88 F CB -0.316 38.664 39.000 -0.032 0.000 0.978 88 F HN 0.077 nan 8.300 nan 0.000 0.474 89 M N -0.394 119.202 119.600 -0.007 0.000 2.159 89 M HA -0.199 4.283 4.480 0.004 0.000 0.263 89 M C 2.177 177.981 176.300 -0.828 0.000 1.063 89 M CA 1.744 56.717 55.300 -0.544 0.000 1.110 89 M CB -1.758 30.478 32.600 -0.607 0.000 1.374 89 M HN 0.296 nan 8.290 nan 0.000 0.411 90 H N -0.944 117.891 119.070 -0.391 0.000 2.333 90 H HA -0.006 4.552 4.556 0.004 0.000 0.302 90 H C 2.299 177.413 175.328 -0.357 0.000 1.075 90 H CA 1.784 57.665 56.048 -0.279 0.000 1.348 90 H CB -0.026 29.600 29.762 -0.225 0.000 1.393 90 H HN 0.253 nan 8.280 nan 0.000 0.509 91 R N 0.606 120.992 120.500 -0.191 0.000 2.083 91 R HA -0.117 4.226 4.340 0.004 0.000 0.237 91 R C 1.099 177.245 176.300 -0.258 0.000 1.137 91 R CA 1.810 57.782 56.100 -0.213 0.000 0.951 91 R CB 0.069 30.265 30.300 -0.173 0.000 0.851 91 R HN 0.335 nan 8.270 nan 0.000 0.434 92 N N -1.229 117.204 118.700 -0.445 0.000 2.412 92 N HA -0.035 4.707 4.740 0.004 0.000 0.184 92 N C 0.482 175.836 175.510 -0.259 0.000 1.101 92 N CA 0.693 53.496 53.050 -0.411 0.000 0.881 92 N CB 0.530 38.514 38.487 -0.838 0.000 0.969 92 N HN 0.219 nan 8.380 nan 0.000 0.459 93 F N -0.887 118.693 119.950 -0.616 0.000 1.806 93 F HA 0.200 4.729 4.527 0.003 0.000 0.245 93 F C 0.961 176.507 175.800 -0.424 0.000 1.158 93 F CA -0.284 57.381 58.000 -0.557 0.000 1.289 93 F CB -0.482 37.944 39.000 -0.956 0.000 1.718 93 F HN -0.317 nan 8.300 nan 0.000 0.480 94 F N 2.052 121.633 119.950 -0.615 0.000 2.154 94 F HA -0.161 4.368 4.527 0.003 0.000 0.301 94 F C 2.089 177.568 175.800 -0.535 0.000 1.087 94 F CA 1.651 59.246 58.000 -0.677 0.000 1.274 94 F CB -1.338 37.273 39.000 -0.650 0.000 1.009 94 F HN 0.055 nan 8.300 nan 0.000 0.485 95 D N -1.462 118.720 120.400 -0.364 0.000 2.350 95 D HA -0.106 4.536 4.640 0.004 0.000 0.216 95 D C 1.820 177.852 176.300 -0.446 0.000 0.968 95 D CA 0.958 54.716 54.000 -0.403 0.000 0.894 95 D CB -0.297 40.214 40.800 -0.481 0.000 0.909 95 D HN 0.407 nan 8.370 nan 0.000 0.520 96 H N -1.103 117.864 119.070 -0.172 0.000 2.740 96 H HA 0.182 4.740 4.556 0.004 0.000 0.265 96 H C 0.880 176.117 175.328 -0.151 0.000 0.978 96 H CA 0.053 56.028 56.048 -0.122 0.000 1.198 96 H CB 0.598 30.308 29.762 -0.086 0.000 1.467 96 H HN 0.006 nan 8.280 nan 0.000 0.511 97 V N -0.104 119.631 119.914 -0.299 0.000 3.019 97 V HA 0.269 4.392 4.120 0.004 0.000 0.317 97 V C 0.644 176.551 176.094 -0.312 0.000 1.094 97 V CA -1.008 60.989 62.300 -0.504 0.000 1.000 97 V CB 2.314 33.605 31.823 -0.887 0.000 1.060 97 V HN 0.069 nan 8.190 nan 0.000 0.443 98 D N 0.984 121.237 120.400 -0.245 0.000 2.652 98 D HA 0.090 4.732 4.640 0.004 0.000 0.247 98 D C 0.270 176.525 176.300 -0.076 0.000 1.232 98 D CA -0.005 53.968 54.000 -0.045 0.000 0.863 98 D CB -0.113 40.760 40.800 0.121 0.000 1.023 98 D HN 0.673 nan 8.370 nan 0.000 0.474 99 I N 0.704 121.181 120.570 -0.155 0.000 2.371 99 I HA 0.236 4.409 4.170 0.004 0.000 0.290 99 I C -2.306 173.705 176.117 -0.176 0.000 1.028 99 I CA -2.334 58.878 61.300 -0.146 0.000 1.345 99 I CB 1.204 39.072 38.000 -0.220 0.000 1.407 99 I HN -0.216 nan 8.210 nan 0.000 0.501 100 P HA 0.115 nan 4.420 nan 0.000 0.271 100 P C 0.127 177.329 177.300 -0.164 0.000 1.216 100 P CA -0.196 62.830 63.100 -0.123 0.000 0.771 100 P CB 1.068 32.716 31.700 -0.086 0.000 0.864 101 A N 3.668 126.405 122.820 -0.138 0.000 2.024 101 A HA -0.198 4.124 4.320 0.004 0.000 0.220 101 A C 1.708 179.216 177.584 -0.126 0.000 1.164 101 A CA 1.395 53.344 52.037 -0.147 0.000 0.643 101 A CB -0.811 18.145 19.000 -0.074 0.000 0.806 101 A HN 0.694 nan 8.150 nan 0.000 0.451 102 E N -0.349 119.800 120.200 -0.085 0.000 2.427 102 E HA -0.107 4.245 4.350 0.004 0.000 0.196 102 E C 0.441 176.999 176.600 -0.070 0.000 1.028 102 E CA 0.900 57.270 56.400 -0.050 0.000 0.864 102 E CB -0.427 29.267 29.700 -0.010 0.000 0.813 102 E HN 0.509 nan 8.360 nan 0.000 0.514 103 N N 0.619 119.242 118.700 -0.129 0.000 2.336 103 N HA 0.204 4.946 4.740 0.004 0.000 0.189 103 N C -0.016 175.313 175.510 -0.301 0.000 1.113 103 N CA 0.167 53.114 53.050 -0.171 0.000 0.858 103 N CB 0.410 38.815 38.487 -0.136 0.000 0.970 103 N HN 0.224 nan 8.380 nan 0.000 0.471 104 I N 0.929 121.295 120.570 -0.340 0.000 2.353 104 I HA 0.190 4.362 4.170 0.004 0.000 0.293 104 I C -0.297 175.650 176.117 -0.284 0.000 0.992 104 I CA -0.424 60.611 61.300 -0.442 0.000 1.268 104 I CB 0.861 38.441 38.000 -0.700 0.000 1.387 104 I HN -0.092 nan 8.210 nan 0.000 0.478 105 N N 8.145 126.671 118.700 -0.289 0.000 2.448 105 N HA 0.602 5.344 4.740 0.004 0.000 0.279 105 N C -1.203 174.436 175.510 0.214 0.000 1.025 105 N CA -0.460 52.508 53.050 -0.137 0.000 0.898 105 N CB 2.577 40.657 38.487 -0.678 0.000 1.303 105 N HN 0.368 nan 8.380 nan 0.000 0.495 106 L N 1.547 122.972 121.223 0.336 0.000 2.371 106 L HA 0.563 4.905 4.340 0.004 0.000 0.262 106 L C -0.261 176.739 176.870 0.217 0.000 1.006 106 L CA -0.877 54.165 54.840 0.336 0.000 0.818 106 L CB 2.296 44.557 42.059 0.336 0.000 1.354 106 L HN 0.209 nan 8.230 nan 0.000 0.415 107 L N 1.661 122.861 121.223 -0.038 0.000 2.395 107 L HA 0.265 4.607 4.340 0.004 0.000 0.269 107 L C 0.137 177.008 176.870 0.001 0.000 1.133 107 L CA -0.134 54.580 54.840 -0.210 0.000 0.812 107 L CB 0.651 42.491 42.059 -0.365 0.000 1.125 107 L HN 0.506 nan 8.230 nan 0.000 0.452 108 N N 1.403 120.107 118.700 0.007 0.000 2.558 108 N HA 0.162 4.905 4.740 0.004 0.000 0.233 108 N C 0.827 176.348 175.510 0.018 0.000 1.038 108 N CA -0.179 52.891 53.050 0.033 0.000 0.934 108 N CB 1.475 39.985 38.487 0.038 0.000 1.175 108 N HN 0.676 nan 8.380 nan 0.000 0.512 109 G N 2.252 111.071 108.800 0.031 0.000 2.708 109 G HA2 -0.170 3.792 3.960 0.004 0.000 0.210 109 G HA3 -0.170 3.792 3.960 0.004 0.000 0.210 109 G C 0.749 175.663 174.900 0.024 0.000 1.141 109 G CA 0.202 45.322 45.100 0.032 0.000 0.788 109 G HN 0.575 nan 8.290 nan 0.000 0.531 110 N N 0.407 119.116 118.700 0.015 0.000 2.234 110 N HA 0.238 4.980 4.740 0.004 0.000 0.227 110 N C 0.671 176.183 175.510 0.003 0.000 1.151 110 N CA -0.040 53.014 53.050 0.007 0.000 0.865 110 N CB 1.018 39.505 38.487 0.001 0.000 1.066 110 N HN 0.242 nan 8.380 nan 0.000 0.515 111 A N 2.284 125.107 122.820 0.005 0.000 2.511 111 A HA 0.198 4.520 4.320 0.004 0.000 0.242 111 A C -0.573 177.011 177.584 -0.001 0.000 1.069 111 A CA -0.679 51.362 52.037 0.006 0.000 0.763 111 A CB 0.389 19.396 19.000 0.013 0.000 1.001 111 A HN 0.051 nan 8.150 nan 0.000 0.498 112 P HA -0.059 nan 4.420 nan 0.000 0.219 112 P C -0.068 177.227 177.300 -0.008 0.000 1.150 112 P CA 1.058 64.155 63.100 -0.005 0.000 0.814 112 P CB 0.194 31.893 31.700 -0.002 0.000 0.787 113 D N -0.484 119.915 120.400 -0.002 0.000 2.464 113 D HA 0.218 4.860 4.640 0.004 0.000 0.243 113 D C 1.221 177.521 176.300 -0.001 0.000 1.104 113 D CA -0.632 53.367 54.000 -0.003 0.000 0.883 113 D CB 0.460 41.263 40.800 0.004 0.000 1.050 113 D HN -0.127 nan 8.370 nan 0.000 0.524 114 I N 2.058 122.620 120.570 -0.013 0.000 2.226 114 I HA -0.245 3.927 4.170 0.004 0.000 0.245 114 I C 1.561 177.678 176.117 0.000 0.000 1.100 114 I CA 0.901 62.193 61.300 -0.013 0.000 1.374 114 I CB 0.200 38.178 38.000 -0.037 0.000 1.057 114 I HN 0.315 nan 8.210 nan 0.000 0.413 115 D N 0.873 121.272 120.400 -0.001 0.000 2.123 115 D HA -0.171 4.472 4.640 0.004 0.000 0.196 115 D C 2.252 178.567 176.300 0.025 0.000 0.992 115 D CA 1.632 55.638 54.000 0.010 0.000 0.833 115 D CB -0.255 40.547 40.800 0.004 0.000 0.954 115 D HN 0.367 nan 8.370 nan 0.000 0.455 116 A N 0.688 123.523 122.820 0.024 0.000 1.930 116 A HA -0.196 4.126 4.320 0.004 0.000 0.217 116 A C 2.126 179.743 177.584 0.055 0.000 1.175 116 A CA 1.913 53.972 52.037 0.036 0.000 0.627 116 A CB -0.500 18.518 19.000 0.029 0.000 0.815 116 A HN 0.187 nan 8.150 nan 0.000 0.443 117 E N -0.066 120.163 120.200 0.050 0.000 2.031 117 E HA -0.179 4.173 4.350 0.004 0.000 0.193 117 E C 1.875 178.533 176.600 0.096 0.000 0.994 117 E CA 2.002 58.442 56.400 0.067 0.000 0.800 117 E CB -0.905 28.817 29.700 0.036 0.000 0.752 117 E HN 0.526 nan 8.360 nan 0.000 0.447 118 C N 0.632 119.974 119.300 0.070 0.000 2.429 118 C HA -0.035 4.427 4.460 0.004 0.000 0.277 118 C C 2.770 177.842 174.990 0.137 0.000 1.262 118 C CA 1.123 60.198 59.018 0.095 0.000 1.733 118 C CB -1.087 26.688 27.740 0.058 0.000 2.010 118 C HN 0.511 nan 8.230 nan 0.000 0.483 119 R N 0.764 121.323 120.500 0.098 0.000 2.081 119 R HA -0.178 4.165 4.340 0.004 0.000 0.235 119 R C 2.171 178.536 176.300 0.109 0.000 1.131 119 R CA 1.701 57.854 56.100 0.088 0.000 0.960 119 R CB -0.326 30.009 30.300 0.058 0.000 0.856 119 R HN 0.614 nan 8.270 nan 0.000 0.436 120 Q N -0.986 118.889 119.800 0.126 0.000 2.167 120 Q HA -0.202 4.141 4.340 0.004 0.000 0.202 120 Q C 1.715 177.836 176.000 0.203 0.000 0.970 120 Q CA 1.501 57.387 55.803 0.137 0.000 0.855 120 Q CB -0.166 28.649 28.738 0.129 0.000 0.911 120 Q HN 0.390 nan 8.270 nan 0.000 0.438 121 Y N 1.630 121.993 120.300 0.105 0.000 2.224 121 Y HA -0.191 4.362 4.550 0.005 0.000 0.289 121 Y C 1.991 177.950 175.900 0.099 0.000 1.146 121 Y CA 1.254 59.445 58.100 0.151 0.000 1.182 121 Y CB 0.276 38.827 38.460 0.151 0.000 0.983 121 Y HN 0.059 nan 8.280 nan 0.000 0.524 122 E N -0.033 120.252 120.200 0.141 0.000 2.152 122 E HA -0.168 4.184 4.350 0.004 0.000 0.192 122 E C 1.959 178.550 176.600 -0.016 0.000 0.983 122 E CA 1.137 57.550 56.400 0.022 0.000 0.818 122 E CB -0.078 29.653 29.700 0.053 0.000 0.758 122 E HN 0.665 nan 8.360 nan 0.000 0.467 123 E N 0.643 120.860 120.200 0.028 0.000 2.106 123 E HA -0.131 4.222 4.350 0.004 0.000 0.192 123 E C 2.097 178.702 176.600 0.008 0.000 0.984 123 E CA 0.590 56.999 56.400 0.016 0.000 0.806 123 E CB 0.124 29.845 29.700 0.034 0.000 0.750 123 E HN -0.064 nan 8.360 nan 0.000 0.458 124 K N 0.923 121.350 120.400 0.045 0.000 2.057 124 K HA -0.104 4.218 4.320 0.004 0.000 0.207 124 K C 2.031 178.721 176.600 0.151 0.000 1.049 124 K CA 0.900 57.259 56.287 0.120 0.000 0.931 124 K CB -0.242 32.406 32.500 0.246 0.000 0.714 124 K HN 0.176 nan 8.250 nan 0.000 0.440 125 I N 0.561 121.057 120.570 -0.123 0.000 2.179 125 I HA -0.298 3.875 4.170 0.004 0.000 0.242 125 I C 2.549 178.607 176.117 -0.098 0.000 1.088 125 I CA 1.253 62.337 61.300 -0.360 0.000 1.357 125 I CB -0.265 37.367 38.000 -0.613 0.000 1.051 125 I HN 0.118 nan 8.210 nan 0.000 0.409 126 R N 1.711 122.163 120.500 -0.081 0.000 2.105 126 R HA -0.179 4.164 4.340 0.004 0.000 0.239 126 R C 2.272 178.551 176.300 -0.035 0.000 1.135 126 R CA 2.151 58.223 56.100 -0.047 0.000 0.967 126 R CB -0.764 29.513 30.300 -0.037 0.000 0.861 126 R HN 0.444 nan 8.270 nan 0.000 0.442 127 S N -1.129 114.534 115.700 -0.062 0.000 2.419 127 S HA -0.137 4.335 4.470 0.004 0.000 0.233 127 S C 1.632 176.116 174.600 -0.193 0.000 1.016 127 S CA 0.781 58.895 58.200 -0.142 0.000 0.974 127 S CB -0.482 62.587 63.200 -0.217 0.000 0.786 127 S HN 0.490 nan 8.310 nan 0.000 0.492 128 Y N 1.800 122.111 120.300 0.019 0.000 2.448 128 Y HA 0.378 4.930 4.550 0.003 0.000 0.289 128 Y C 2.367 178.262 175.900 -0.009 0.000 1.114 128 Y CA 0.232 58.349 58.100 0.029 0.000 1.235 128 Y CB -0.172 38.324 38.460 0.060 0.000 1.045 128 Y HN 0.489 nan 8.280 nan 0.000 0.554 129 G N 0.009 108.859 108.800 0.084 0.000 2.792 129 G HA2 -0.184 3.778 3.960 0.004 0.000 0.201 129 G HA3 -0.184 3.778 3.960 0.004 0.000 0.201 129 G C 0.008 174.882 174.900 -0.043 0.000 1.322 129 G CA -0.038 45.075 45.100 0.023 0.000 0.910 129 G HN 0.367 nan 8.290 nan 0.000 0.535 130 K N -0.557 119.769 120.400 -0.122 0.000 2.625 130 K HA 0.690 5.013 4.320 0.004 0.000 0.284 130 K C -1.307 175.032 176.600 -0.435 0.000 0.984 130 K CA -1.124 55.029 56.287 -0.224 0.000 0.865 130 K CB 1.219 33.615 32.500 -0.173 0.000 1.468 130 K HN 0.282 nan 8.250 nan 0.000 0.407 131 I N 3.336 123.690 120.570 -0.359 0.000 2.312 131 I HA 0.130 4.303 4.170 0.004 0.000 0.291 131 I C 1.127 176.994 176.117 -0.417 0.000 1.031 131 I CA -0.813 60.240 61.300 -0.413 0.000 1.293 131 I CB 0.738 38.587 38.000 -0.252 0.000 1.403 131 I HN 0.645 nan 8.210 nan 0.000 0.484 132 H N 5.614 124.430 119.070 -0.422 0.000 2.395 132 H HA 0.091 4.649 4.556 0.004 0.000 0.299 132 H C 0.023 175.214 175.328 -0.229 0.000 1.070 132 H CA 0.928 56.705 56.048 -0.452 0.000 1.356 132 H CB 0.371 29.479 29.762 -1.091 0.000 1.401 132 H HN 0.300 nan 8.280 nan 0.000 0.524 133 L N -0.021 121.134 121.223 -0.114 0.000 2.516 133 L HA 0.322 4.664 4.340 0.004 0.000 0.267 133 L C -1.922 174.974 176.870 0.043 0.000 0.957 133 L CA -0.759 54.129 54.840 0.080 0.000 0.860 133 L CB 1.718 43.923 42.059 0.243 0.000 1.265 133 L HN -0.197 nan 8.230 nan 0.000 0.403 134 F N 5.818 125.775 119.950 0.012 0.000 2.402 134 F HA 0.622 5.150 4.527 0.001 0.000 0.355 134 F C -0.132 175.663 175.800 -0.009 0.000 1.123 134 F CA -0.575 57.421 58.000 -0.006 0.000 1.021 134 F CB 1.620 40.595 39.000 -0.042 0.000 1.160 134 F HN 0.582 nan 8.300 nan 0.000 0.451 135 M N 4.819 124.620 119.600 0.336 0.000 2.363 135 M HA 0.723 5.205 4.480 0.004 0.000 0.343 135 M C -0.309 176.095 176.300 0.174 0.000 1.165 135 M CA -0.018 55.388 55.300 0.177 0.000 1.046 135 M CB 1.206 33.838 32.600 0.054 0.000 1.648 135 M HN 0.720 nan 8.290 nan 0.000 0.452 136 G N 1.767 110.592 108.800 0.042 0.000 2.663 136 G HA2 0.725 4.688 3.960 0.004 0.000 0.299 136 G HA3 0.725 4.688 3.960 0.004 0.000 0.299 136 G C -1.415 173.449 174.900 -0.059 0.000 1.372 136 G CA -0.482 44.603 45.100 -0.026 0.000 0.781 136 G HN 0.941 nan 8.290 nan 0.000 0.491 137 G N -2.107 106.648 108.800 -0.074 0.000 3.108 137 G HA2 0.760 4.722 3.960 0.004 0.000 0.268 137 G HA3 0.760 4.722 3.960 0.004 0.000 0.268 137 G C -1.485 173.394 174.900 -0.035 0.000 1.361 137 G CA -0.435 44.631 45.100 -0.056 0.000 1.047 137 G HN 1.494 nan 8.290 nan 0.000 0.540 138 V N -0.722 119.180 119.914 -0.020 0.000 2.841 138 V HA 0.790 4.912 4.120 0.004 0.000 0.310 138 V C 0.550 176.602 176.094 -0.070 0.000 1.090 138 V CA 0.127 62.418 62.300 -0.015 0.000 0.930 138 V CB 1.698 33.516 31.823 -0.008 0.000 1.014 138 V HN 1.225 nan 8.190 nan 0.000 0.425 139 G N 3.128 111.772 108.800 -0.260 0.000 2.562 139 G HA2 0.228 4.191 3.960 0.004 0.000 0.275 139 G HA3 0.228 4.191 3.960 0.004 0.000 0.275 139 G C 0.558 175.287 174.900 -0.285 0.000 1.196 139 G CA -0.319 44.461 45.100 -0.535 0.000 0.908 139 G HN 0.766 nan 8.290 nan 0.000 0.524 140 N N 0.465 119.043 118.700 -0.203 0.000 2.149 140 N HA -0.122 4.620 4.740 0.004 0.000 0.188 140 N C 1.617 177.064 175.510 -0.104 0.000 1.019 140 N CA 1.607 54.607 53.050 -0.084 0.000 0.857 140 N CB -0.028 38.427 38.487 -0.054 0.000 0.997 140 N HN 0.698 nan 8.380 nan 0.000 0.426 141 D N -1.520 118.719 120.400 -0.268 0.000 2.340 141 D HA 0.153 4.795 4.640 0.004 0.000 0.220 141 D C 1.064 177.014 176.300 -0.583 0.000 1.039 141 D CA 0.508 54.226 54.000 -0.471 0.000 0.866 141 D CB -0.385 40.188 40.800 -0.377 0.000 0.913 141 D HN 0.218 nan 8.370 nan 0.000 0.523 142 G N 0.784 109.457 108.800 -0.212 0.000 2.141 142 G HA2 -0.257 3.705 3.960 0.004 0.000 0.231 142 G HA3 -0.257 3.705 3.960 0.004 0.000 0.231 142 G C 0.173 175.089 174.900 0.026 0.000 0.984 142 G CA 0.098 45.238 45.100 0.067 0.000 0.660 142 G HN 0.840 nan 8.290 nan 0.000 0.525 143 H N -1.051 118.014 119.070 -0.008 0.000 2.629 143 H HA 0.616 5.174 4.556 0.004 0.000 0.357 143 H C -0.058 175.259 175.328 -0.019 0.000 1.121 143 H CA -0.309 55.736 56.048 -0.004 0.000 1.406 143 H CB 1.777 31.552 29.762 0.022 0.000 1.456 143 H HN 0.290 nan 8.280 nan 0.000 0.579 144 I N 2.952 123.621 120.570 0.165 0.000 2.378 144 I HA 0.430 4.602 4.170 0.004 0.000 0.291 144 I C 0.498 176.568 176.117 -0.077 0.000 0.992 144 I CA 0.337 61.654 61.300 0.029 0.000 1.154 144 I CB 0.670 38.651 38.000 -0.031 0.000 1.315 144 I HN 1.169 nan 8.210 nan 0.000 0.448 145 A N 5.577 128.280 122.820 -0.194 0.000 5.581 145 A HA -0.315 4.007 4.320 0.004 0.000 0.286 145 A C -0.078 177.166 177.584 -0.566 0.000 2.048 145 A CA 1.326 53.134 52.037 -0.382 0.000 0.715 145 A CB -1.334 17.507 19.000 -0.264 0.000 1.192 145 A HN 0.721 nan 8.150 nan 0.000 0.364 146 F N 1.770 121.569 119.950 -0.251 0.000 2.923 146 F HA 0.291 4.820 4.527 0.004 0.000 0.314 146 F C 0.821 176.489 175.800 -0.220 0.000 1.196 146 F CA -0.802 56.980 58.000 -0.362 0.000 1.320 146 F CB 0.034 38.894 39.000 -0.234 0.000 0.953 146 F HN 0.348 nan 8.300 nan 0.000 0.505 147 N N 2.278 120.972 118.700 -0.010 0.000 2.807 147 N HA 0.025 4.767 4.740 0.004 0.000 0.259 147 N C 0.362 175.904 175.510 0.053 0.000 1.149 147 N CA 0.080 53.144 53.050 0.023 0.000 1.042 147 N CB 0.452 38.946 38.487 0.011 0.000 1.367 147 N HN 0.296 nan 8.380 nan 0.000 0.516 148 E N 1.224 121.450 120.200 0.043 0.000 2.428 148 E HA 0.113 4.465 4.350 0.004 0.000 0.257 148 E C -2.121 174.459 176.600 -0.035 0.000 1.197 148 E CA -1.312 55.117 56.400 0.048 0.000 0.974 148 E CB -0.101 29.611 29.700 0.019 0.000 0.976 148 E HN 0.204 nan 8.360 nan 0.000 0.463 149 P HA -0.079 nan 4.420 nan 0.000 0.263 149 P C -0.367 176.782 177.300 -0.251 0.000 1.175 149 P CA 1.439 64.424 63.100 -0.192 0.000 0.761 149 P CB 0.283 31.850 31.700 -0.221 0.000 0.794 150 A N 1.583 124.116 122.820 -0.478 0.000 3.095 150 A HA -0.140 4.183 4.320 0.004 0.000 0.248 150 A C 0.453 177.829 177.584 -0.347 0.000 1.369 150 A CA 0.567 52.126 52.037 -0.797 0.000 0.843 150 A CB -2.402 16.340 19.000 -0.430 0.000 1.064 150 A HN 0.394 nan 8.150 nan 0.000 0.636 151 S N 0.271 115.868 115.700 -0.171 0.000 2.541 151 S HA 0.601 5.073 4.470 0.004 0.000 0.283 151 S C 0.514 175.165 174.600 0.085 0.000 1.196 151 S CA 0.356 58.547 58.200 -0.015 0.000 1.062 151 S CB 1.578 64.780 63.200 0.003 0.000 1.009 151 S HN 1.330 nan 8.310 nan 0.000 0.502 152 S N 1.734 117.492 115.700 0.097 0.000 2.568 152 S HA 0.130 4.602 4.470 0.004 0.000 0.282 152 S C 0.977 175.631 174.600 0.090 0.000 1.338 152 S CA -0.465 57.803 58.200 0.114 0.000 1.045 152 S CB -0.076 63.169 63.200 0.076 0.000 0.873 152 S HN 0.629 nan 8.310 nan 0.000 0.516 153 L N 3.327 124.603 121.223 0.088 0.000 2.599 153 L HA 0.185 4.528 4.340 0.004 0.000 0.230 153 L C 1.647 178.545 176.870 0.046 0.000 1.141 153 L CA 0.493 55.374 54.840 0.068 0.000 0.877 153 L CB -0.376 41.724 42.059 0.067 0.000 1.009 153 L HN 0.789 nan 8.230 nan 0.000 0.447 154 A N -0.700 122.145 122.820 0.042 0.000 2.606 154 A HA 0.250 4.572 4.320 0.004 0.000 0.290 154 A C 0.871 178.473 177.584 0.030 0.000 1.174 154 A CA -0.263 51.793 52.037 0.031 0.000 0.958 154 A CB 0.051 19.067 19.000 0.027 0.000 1.194 154 A HN 0.261 nan 8.150 nan 0.000 0.526 155 S N 0.217 115.937 115.700 0.032 0.000 2.593 155 S HA 0.614 5.086 4.470 0.004 0.000 0.269 155 S C 0.292 174.907 174.600 0.025 0.000 1.334 155 S CA -0.423 57.794 58.200 0.030 0.000 1.015 155 S CB 1.331 64.550 63.200 0.032 0.000 0.912 155 S HN 0.399 nan 8.310 nan 0.000 0.541 156 R N 0.114 120.632 120.500 0.030 0.000 2.944 156 R HA 0.505 4.848 4.340 0.004 0.000 0.233 156 R C -0.138 176.191 176.300 0.047 0.000 1.346 156 R CA -0.794 55.328 56.100 0.036 0.000 1.082 156 R CB 0.230 30.552 30.300 0.037 0.000 1.434 156 R HN 0.747 nan 8.270 nan 0.000 0.510 157 T N 3.058 117.655 114.554 0.072 0.000 2.902 157 T HA 0.215 4.568 4.350 0.004 0.000 0.301 157 T C 0.514 175.252 174.700 0.062 0.000 1.012 157 T CA 0.248 62.401 62.100 0.089 0.000 1.151 157 T CB 0.209 69.174 68.868 0.161 0.000 0.946 157 T HN 0.484 nan 8.240 nan 0.000 0.542 158 R N 1.981 122.510 120.500 0.048 0.000 2.835 158 R HA 0.482 4.824 4.340 0.004 0.000 0.271 158 R C -1.521 174.796 176.300 0.028 0.000 1.013 158 R CA -1.011 55.108 56.100 0.032 0.000 0.876 158 R CB 0.935 31.252 30.300 0.027 0.000 1.348 158 R HN 0.550 nan 8.270 nan 0.000 0.453 159 I N 0.906 121.484 120.570 0.013 0.000 2.440 159 I HA 0.412 4.584 4.170 0.004 0.000 0.294 159 I C -0.886 175.249 176.117 0.029 0.000 0.995 159 I CA -0.609 60.699 61.300 0.013 0.000 1.306 159 I CB 0.925 38.905 38.000 -0.033 0.000 1.407 159 I HN 0.448 nan 8.210 nan 0.000 0.501 160 K N 4.506 124.942 120.400 0.059 0.000 2.469 160 K HA 0.373 4.695 4.320 0.004 0.000 0.254 160 K C -1.176 175.487 176.600 0.105 0.000 0.939 160 K CA -0.710 55.615 56.287 0.063 0.000 0.812 160 K CB 2.197 34.724 32.500 0.044 0.000 1.301 160 K HN 0.528 nan 8.250 nan 0.000 0.433 161 T N 2.821 117.441 114.554 0.109 0.000 2.743 161 T HA 0.337 4.689 4.350 0.004 0.000 0.293 161 T C 0.645 175.303 174.700 -0.070 0.000 0.945 161 T CA -0.532 61.621 62.100 0.089 0.000 1.030 161 T CB 0.209 69.149 68.868 0.120 0.000 0.912 161 T HN 0.218 nan 8.240 nan 0.000 0.483 162 L N 2.874 123.985 121.223 -0.187 0.000 2.456 162 L HA 0.169 4.511 4.340 0.004 0.000 0.272 162 L C 1.364 178.154 176.870 -0.134 0.000 1.189 162 L CA -0.239 54.471 54.840 -0.217 0.000 0.846 162 L CB 0.187 42.052 42.059 -0.323 0.000 1.111 162 L HN 0.556 nan 8.230 nan 0.000 0.475 163 T N 1.038 115.547 114.554 -0.075 0.000 2.898 163 T HA -0.035 4.318 4.350 0.004 0.000 0.301 163 T C 1.262 175.948 174.700 -0.022 0.000 1.049 163 T CA -0.121 61.961 62.100 -0.029 0.000 1.095 163 T CB 0.413 69.278 68.868 -0.006 0.000 0.976 163 T HN 0.582 nan 8.240 nan 0.000 0.539 164 H N 2.368 121.392 119.070 -0.076 0.000 2.387 164 H HA -0.116 4.442 4.556 0.004 0.000 0.299 164 H C 1.225 176.522 175.328 -0.052 0.000 1.099 164 H CA 2.371 58.374 56.048 -0.075 0.000 1.315 164 H CB 0.239 29.961 29.762 -0.067 0.000 1.380 164 H HN 0.714 nan 8.280 nan 0.000 0.513 165 D N -0.640 119.720 120.400 -0.066 0.000 2.117 165 D HA -0.115 4.527 4.640 0.004 0.000 0.197 165 D C 2.033 178.283 176.300 -0.084 0.000 0.987 165 D CA 1.785 55.730 54.000 -0.092 0.000 0.829 165 D CB -0.199 40.579 40.800 -0.037 0.000 0.961 165 D HN 0.272 nan 8.370 nan 0.000 0.460 166 T N 0.222 114.761 114.554 -0.024 0.000 2.821 166 T HA -0.070 4.283 4.350 0.004 0.000 0.267 166 T C 1.828 176.535 174.700 0.012 0.000 1.046 166 T CA 0.770 62.913 62.100 0.072 0.000 1.139 166 T CB -0.030 68.929 68.868 0.151 0.000 0.871 166 T HN 0.130 nan 8.240 nan 0.000 0.454 167 R N 0.422 120.856 120.500 -0.109 0.000 2.090 167 R HA 0.030 4.372 4.340 0.004 0.000 0.228 167 R C 2.456 178.655 176.300 -0.168 0.000 1.110 167 R CA 0.772 56.778 56.100 -0.157 0.000 0.973 167 R CB -0.675 29.487 30.300 -0.229 0.000 0.869 167 R HN 0.266 nan 8.270 nan 0.000 0.440 168 V N 1.213 120.975 119.914 -0.252 0.000 2.358 168 V HA -0.209 3.913 4.120 0.004 0.000 0.246 168 V C 2.477 178.515 176.094 -0.094 0.000 1.047 168 V CA 1.945 64.116 62.300 -0.214 0.000 1.035 168 V CB -0.576 31.078 31.823 -0.280 0.000 0.658 168 V HN 0.359 nan 8.190 nan 0.000 0.452 169 A N 0.160 122.949 122.820 -0.052 0.000 1.930 169 A HA -0.181 4.141 4.320 0.004 0.000 0.217 169 A C 1.938 179.545 177.584 0.039 0.000 1.175 169 A CA 1.939 53.974 52.037 -0.003 0.000 0.627 169 A CB -0.549 18.472 19.000 0.035 0.000 0.815 169 A HN 0.575 nan 8.150 nan 0.000 0.443 170 N N 0.134 118.912 118.700 0.130 0.000 2.463 170 N HA -0.060 4.682 4.740 0.004 0.000 0.181 170 N C 1.704 177.395 175.510 0.302 0.000 1.078 170 N CA 1.119 54.354 53.050 0.308 0.000 0.902 170 N CB -0.200 38.565 38.487 0.462 0.000 0.970 170 N HN 0.596 nan 8.380 nan 0.000 0.451 171 S N 0.789 116.562 115.700 0.122 0.000 2.500 171 S HA -0.166 4.306 4.470 0.004 0.000 0.239 171 S C 1.755 176.425 174.600 0.116 0.000 0.989 171 S CA 0.369 58.654 58.200 0.142 0.000 0.951 171 S CB -0.273 62.933 63.200 0.009 0.000 0.759 171 S HN 0.459 nan 8.310 nan 0.000 0.523 172 R N 0.058 120.513 120.500 -0.074 0.000 2.241 172 R HA -0.003 4.339 4.340 0.004 0.000 0.224 172 R C 0.715 176.859 176.300 -0.260 0.000 1.101 172 R CA 1.216 57.171 56.100 -0.242 0.000 0.995 172 R CB -0.512 29.518 30.300 -0.449 0.000 0.870 172 R HN 0.496 nan 8.270 nan 0.000 0.463 173 F N -0.666 119.385 119.950 0.168 0.000 2.695 173 F HA 0.291 4.820 4.527 0.004 0.000 0.303 173 F C 0.094 175.789 175.800 -0.176 0.000 1.091 173 F CA -0.388 57.626 58.000 0.024 0.000 1.300 173 F CB 0.441 39.456 39.000 0.025 0.000 1.071 173 F HN -0.124 nan 8.300 nan 0.000 0.578 174 F N 0.471 120.530 119.950 0.181 0.000 2.739 174 F HA 0.280 4.809 4.527 0.003 0.000 0.345 174 F C 0.150 175.990 175.800 0.066 0.000 1.373 174 F CA -1.041 57.031 58.000 0.120 0.000 1.160 174 F CB -0.392 38.637 39.000 0.048 0.000 1.137 174 F HN -0.078 nan 8.300 nan 0.000 0.524 175 D N 0.496 120.993 120.400 0.161 0.000 2.983 175 D HA -0.306 4.336 4.640 0.004 0.000 0.225 175 D C -0.061 176.286 176.300 0.079 0.000 1.174 175 D CA 1.231 55.292 54.000 0.101 0.000 0.831 175 D CB -1.410 39.447 40.800 0.096 0.000 1.104 175 D HN 0.685 nan 8.370 nan 0.000 0.421 176 N N -0.322 118.426 118.700 0.080 0.000 2.747 176 N HA -0.218 4.524 4.740 0.004 0.000 0.249 176 N C -0.849 174.683 175.510 0.036 0.000 1.107 176 N CA 1.145 54.218 53.050 0.039 0.000 0.707 176 N CB -0.414 38.082 38.487 0.014 0.000 1.054 176 N HN 0.356 nan 8.380 nan 0.000 0.555 177 D N -0.167 120.269 120.400 0.060 0.000 2.446 177 D HA 0.326 4.968 4.640 0.004 0.000 0.251 177 D C 0.900 177.188 176.300 -0.021 0.000 1.137 177 D CA -0.638 53.377 54.000 0.025 0.000 0.890 177 D CB 0.990 41.814 40.800 0.040 0.000 1.071 177 D HN -0.076 nan 8.370 nan 0.000 0.528 178 V N 3.637 123.519 119.914 -0.053 0.000 2.546 178 V HA -0.244 3.878 4.120 0.004 0.000 0.254 178 V C 1.737 177.738 176.094 -0.155 0.000 1.076 178 V CA 1.426 63.656 62.300 -0.118 0.000 1.087 178 V CB -0.524 31.235 31.823 -0.106 0.000 0.674 178 V HN 0.573 nan 8.190 nan 0.000 0.470 179 N N -0.081 118.556 118.700 -0.104 0.000 2.453 179 N HA -0.123 4.619 4.740 0.004 0.000 0.183 179 N C 1.725 177.135 175.510 -0.167 0.000 1.041 179 N CA 0.779 53.761 53.050 -0.114 0.000 0.900 179 N CB -0.204 38.245 38.487 -0.063 0.000 0.961 179 N HN 0.492 nan 8.380 nan 0.000 0.443 180 Q N 0.079 119.767 119.800 -0.188 0.000 2.408 180 Q HA 0.161 4.503 4.340 0.004 0.000 0.205 180 Q C -0.014 175.577 176.000 -0.681 0.000 0.919 180 Q CA 0.037 55.695 55.803 -0.242 0.000 0.932 180 Q CB 0.461 29.197 28.738 -0.003 0.000 1.058 180 Q HN 0.119 nan 8.270 nan 0.000 0.517 181 V N 3.746 123.185 119.914 -0.792 0.000 2.488 181 V HA 0.133 4.255 4.120 0.004 0.000 0.277 181 V C -2.043 173.567 176.094 -0.806 0.000 1.046 181 V CA -1.369 60.234 62.300 -1.161 0.000 0.986 181 V CB 0.624 32.007 31.823 -0.733 0.000 0.989 181 V HN 0.062 nan 8.190 nan 0.000 0.475 182 P HA 0.085 nan 4.420 nan 0.000 0.266 182 P C 0.405 177.434 177.300 -0.452 0.000 1.193 182 P CA 0.080 62.830 63.100 -0.582 0.000 0.770 182 P CB 0.568 31.917 31.700 -0.584 0.000 0.836 183 K N 0.887 121.012 120.400 -0.458 0.000 2.323 183 K HA 0.056 4.379 4.320 0.004 0.000 0.197 183 K C -0.051 176.075 176.600 -0.790 0.000 1.043 183 K CA 0.792 56.679 56.287 -0.666 0.000 0.997 183 K CB 0.079 32.048 32.500 -0.886 0.000 0.807 183 K HN 0.479 nan 8.250 nan 0.000 0.497 184 Y N -0.392 119.839 120.300 -0.116 0.000 2.602 184 Y HA 0.637 5.190 4.550 0.004 0.000 0.342 184 Y C -0.367 175.488 175.900 -0.074 0.000 1.029 184 Y CA -1.499 56.541 58.100 -0.100 0.000 1.080 184 Y CB 1.925 40.344 38.460 -0.067 0.000 1.284 184 Y HN -0.191 nan 8.280 nan 0.000 0.485 185 A N 1.106 123.977 122.820 0.085 0.000 2.594 185 A HA 0.739 5.061 4.320 0.004 0.000 0.295 185 A C -2.316 175.316 177.584 0.080 0.000 1.071 185 A CA -0.644 51.419 52.037 0.044 0.000 0.685 185 A CB 1.321 20.254 19.000 -0.111 0.000 1.285 185 A HN 0.519 nan 8.150 nan 0.000 0.405 186 L N 1.093 122.362 121.223 0.077 0.000 2.289 186 L HA 0.797 5.139 4.340 0.004 0.000 0.285 186 L C 0.570 177.487 176.870 0.079 0.000 1.049 186 L CA 0.447 55.315 54.840 0.047 0.000 0.804 186 L CB 1.411 43.466 42.059 -0.006 0.000 1.195 186 L HN 0.849 nan 8.230 nan 0.000 0.428 187 T N 2.692 117.289 114.554 0.071 0.000 2.933 187 T HA 0.573 4.925 4.350 0.004 0.000 0.305 187 T C -0.628 174.105 174.700 0.055 0.000 1.092 187 T CA -0.589 61.554 62.100 0.072 0.000 1.008 187 T CB 1.094 70.028 68.868 0.110 0.000 1.102 187 T HN 0.419 nan 8.240 nan 0.000 0.469 188 V N 2.743 122.694 119.914 0.061 0.000 2.963 188 V HA 0.740 4.863 4.120 0.004 0.000 0.306 188 V C 1.111 177.208 176.094 0.005 0.000 1.077 188 V CA 0.004 62.350 62.300 0.076 0.000 1.124 188 V CB -0.003 31.872 31.823 0.087 0.000 0.987 188 V HN 1.035 nan 8.190 nan 0.000 0.487 189 G N 1.151 109.958 108.800 0.011 0.000 2.557 189 G HA2 0.430 4.393 3.960 0.004 0.000 0.292 189 G HA3 0.430 4.393 3.960 0.004 0.000 0.292 189 G C 0.673 175.553 174.900 -0.034 0.000 1.237 189 G CA -0.209 44.889 45.100 -0.003 0.000 0.978 189 G HN 0.806 nan 8.290 nan 0.000 0.498 190 V N 0.965 120.870 119.914 -0.015 0.000 2.427 190 V HA -0.063 4.059 4.120 0.004 0.000 0.248 190 V C 2.972 179.062 176.094 -0.006 0.000 1.051 190 V CA 2.350 64.639 62.300 -0.017 0.000 1.048 190 V CB -0.791 31.042 31.823 0.016 0.000 0.666 190 V HN 0.824 nan 8.190 nan 0.000 0.456 191 G N -0.258 108.548 108.800 0.009 0.000 2.408 191 G HA2 -0.203 3.759 3.960 0.004 0.000 0.217 191 G HA3 -0.203 3.759 3.960 0.004 0.000 0.217 191 G C 1.671 176.578 174.900 0.012 0.000 1.150 191 G CA 1.412 46.523 45.100 0.017 0.000 0.776 191 G HN 0.476 nan 8.290 nan 0.000 0.542 192 T N 1.531 116.085 114.554 0.000 0.000 2.708 192 T HA -0.067 4.285 4.350 0.004 0.000 0.266 192 T C 2.412 177.107 174.700 -0.009 0.000 1.037 192 T CA 0.998 63.099 62.100 0.002 0.000 1.146 192 T CB -0.223 68.653 68.868 0.013 0.000 0.865 192 T HN 0.152 nan 8.240 nan 0.000 0.435 193 L N 0.334 121.506 121.223 -0.084 0.000 2.093 193 L HA 0.034 4.376 4.340 0.004 0.000 0.208 193 L C 2.390 179.261 176.870 0.001 0.000 1.085 193 L CA 0.948 55.693 54.840 -0.159 0.000 0.755 193 L CB -0.536 41.346 42.059 -0.295 0.000 0.904 193 L HN 0.227 nan 8.230 nan 0.000 0.435 194 L N -0.544 120.716 121.223 0.062 0.000 2.362 194 L HA -0.178 4.164 4.340 0.004 0.000 0.219 194 L C 1.589 178.570 176.870 0.184 0.000 1.134 194 L CA 0.581 55.543 54.840 0.203 0.000 0.807 194 L CB -0.425 41.707 42.059 0.122 0.000 0.927 194 L HN 0.263 nan 8.230 nan 0.000 0.447 195 D N 0.288 120.751 120.400 0.105 0.000 2.323 195 D HA 0.073 4.716 4.640 0.004 0.000 0.209 195 D C 1.058 177.416 176.300 0.097 0.000 0.973 195 D CA 0.303 54.344 54.000 0.069 0.000 0.874 195 D CB 0.140 40.955 40.800 0.025 0.000 0.930 195 D HN 0.204 nan 8.370 nan 0.000 0.521 196 A N 0.696 123.616 122.820 0.166 0.000 2.445 196 A HA 0.043 4.366 4.320 0.004 0.000 0.242 196 A C 1.421 179.152 177.584 0.246 0.000 1.075 196 A CA -0.153 51.983 52.037 0.165 0.000 0.777 196 A CB 0.482 19.617 19.000 0.226 0.000 1.013 196 A HN 0.092 nan 8.150 nan 0.000 0.493 197 E N 0.384 120.671 120.200 0.144 0.000 2.106 197 E HA -0.107 4.245 4.350 0.004 0.000 0.192 197 E C 0.479 177.258 176.600 0.298 0.000 0.984 197 E CA 1.325 57.833 56.400 0.181 0.000 0.806 197 E CB 0.136 29.918 29.700 0.136 0.000 0.750 197 E HN 0.740 nan 8.360 nan 0.000 0.458 198 E N -0.528 119.815 120.200 0.239 0.000 2.331 198 E HA 0.355 4.707 4.350 0.004 0.000 0.275 198 E C -1.858 174.783 176.600 0.068 0.000 0.895 198 E CA -0.717 55.811 56.400 0.213 0.000 0.753 198 E CB 2.260 32.100 29.700 0.234 0.000 1.216 198 E HN -0.070 nan 8.360 nan 0.000 0.434 199 V N 4.611 124.469 119.914 -0.094 0.000 2.540 199 V HA 0.475 4.598 4.120 0.004 0.000 0.302 199 V C -0.357 175.717 176.094 -0.032 0.000 1.035 199 V CA -0.689 61.545 62.300 -0.110 0.000 0.873 199 V CB 1.677 33.289 31.823 -0.351 0.000 0.992 199 V HN 0.794 nan 8.190 nan 0.000 0.428 200 M N 6.215 125.833 119.600 0.030 0.000 2.142 200 M HA 0.602 5.084 4.480 0.004 0.000 0.299 200 M C -1.862 174.434 176.300 -0.006 0.000 0.960 200 M CA -0.466 54.848 55.300 0.023 0.000 0.920 200 M CB 1.130 33.788 32.600 0.096 0.000 1.541 200 M HN 0.434 nan 8.290 nan 0.000 0.429 201 I N 5.638 126.178 120.570 -0.050 0.000 2.377 201 I HA 0.363 4.536 4.170 0.004 0.000 0.293 201 I C -0.794 175.280 176.117 -0.072 0.000 0.987 201 I CA -0.802 60.462 61.300 -0.060 0.000 1.185 201 I CB 1.405 39.363 38.000 -0.071 0.000 1.341 201 I HN 0.599 nan 8.210 nan 0.000 0.455 202 L N 7.212 128.398 121.223 -0.061 0.000 2.275 202 L HA 0.437 4.779 4.340 0.004 0.000 0.288 202 L C -0.001 176.833 176.870 -0.059 0.000 1.046 202 L CA -0.449 54.353 54.840 -0.063 0.000 0.805 202 L CB 1.415 43.441 42.059 -0.056 0.000 1.193 202 L HN 0.206 nan 8.230 nan 0.000 0.426 203 V N 5.689 125.562 119.914 -0.068 0.000 2.376 203 V HA 0.535 4.657 4.120 0.004 0.000 0.287 203 V C -0.173 175.895 176.094 -0.043 0.000 1.015 203 V CA -0.567 61.701 62.300 -0.054 0.000 0.834 203 V CB 1.619 33.401 31.823 -0.068 0.000 1.001 203 V HN 0.483 nan 8.190 nan 0.000 0.428 204 L N 4.079 125.289 121.223 -0.022 0.000 2.386 204 L HA 0.967 5.309 4.340 0.004 0.000 0.271 204 L C 0.462 177.331 176.870 -0.001 0.000 0.993 204 L CA -0.490 54.343 54.840 -0.011 0.000 0.819 204 L CB 2.049 44.109 42.059 0.002 0.000 1.294 204 L HN 0.906 nan 8.230 nan 0.000 0.414 205 G N 1.039 109.838 108.800 -0.002 0.000 2.719 205 G HA2 -0.183 3.779 3.960 0.004 0.000 0.686 205 G HA3 -0.183 3.779 3.960 0.004 0.000 0.686 205 G C 0.432 175.333 174.900 0.002 0.000 1.201 205 G CA -0.172 44.930 45.100 0.004 0.000 0.768 205 G HN 0.841 nan 8.290 nan 0.000 0.629 206 S N -0.098 115.604 115.700 0.004 0.000 2.447 206 S HA -0.130 4.343 4.470 0.004 0.000 0.233 206 S C 1.971 176.578 174.600 0.011 0.000 1.006 206 S CA 1.727 59.930 58.200 0.005 0.000 0.957 206 S CB 0.020 63.224 63.200 0.005 0.000 0.773 206 S HN 1.051 nan 8.310 nan 0.000 0.507 207 Q N 1.533 121.340 119.800 0.013 0.000 2.291 207 Q HA 0.013 4.355 4.340 0.004 0.000 0.206 207 Q C 1.326 177.341 176.000 0.025 0.000 0.976 207 Q CA 1.128 56.941 55.803 0.018 0.000 0.875 207 Q CB -0.018 28.727 28.738 0.013 0.000 0.927 207 Q HN 0.325 nan 8.270 nan 0.000 0.450 208 K N -1.084 119.328 120.400 0.020 0.000 2.358 208 K HA 0.277 4.599 4.320 0.004 0.000 0.197 208 K C 1.372 177.986 176.600 0.023 0.000 1.025 208 K CA 0.597 56.899 56.287 0.025 0.000 1.104 208 K CB 0.466 32.971 32.500 0.007 0.000 0.855 208 K HN 0.208 nan 8.250 nan 0.000 0.531 209 A N 1.539 124.367 122.820 0.015 0.000 1.908 209 A HA -0.135 4.187 4.320 0.004 0.000 0.218 209 A C 2.149 179.725 177.584 -0.012 0.000 1.181 209 A CA 1.263 53.298 52.037 -0.002 0.000 0.627 209 A CB -0.528 18.471 19.000 -0.002 0.000 0.818 209 A HN 0.207 nan 8.150 nan 0.000 0.445 210 L N -1.086 120.148 121.223 0.018 0.000 2.056 210 L HA -0.163 4.180 4.340 0.004 0.000 0.207 210 L C 3.097 179.911 176.870 -0.093 0.000 1.078 210 L CA 0.971 55.797 54.840 -0.023 0.000 0.749 210 L CB -0.511 41.613 42.059 0.109 0.000 0.901 210 L HN 0.451 nan 8.230 nan 0.000 0.433 211 A N -0.272 122.619 122.820 0.118 0.000 1.930 211 A HA -0.183 4.140 4.320 0.004 0.000 0.217 211 A C 2.280 179.868 177.584 0.006 0.000 1.175 211 A CA 1.220 53.369 52.037 0.187 0.000 0.627 211 A CB -0.597 18.542 19.000 0.231 0.000 0.815 211 A HN 0.359 nan 8.150 nan 0.000 0.443 212 L N -0.592 120.616 121.223 -0.024 0.000 2.056 212 L HA -0.206 4.136 4.340 0.004 0.000 0.207 212 L C 2.774 179.592 176.870 -0.087 0.000 1.078 212 L CA 2.201 57.009 54.840 -0.053 0.000 0.749 212 L CB -0.522 41.506 42.059 -0.053 0.000 0.901 212 L HN 0.666 nan 8.230 nan 0.000 0.433 213 Q N -0.375 119.354 119.800 -0.119 0.000 2.084 213 Q HA -0.223 4.119 4.340 0.004 0.000 0.202 213 Q C 2.113 177.985 176.000 -0.215 0.000 0.978 213 Q CA 1.890 57.606 55.803 -0.145 0.000 0.844 213 Q CB -0.024 28.619 28.738 -0.159 0.000 0.898 213 Q HN 0.584 nan 8.270 nan 0.000 0.426 214 A N 0.714 123.316 122.820 -0.365 0.000 1.902 214 A HA -0.110 4.212 4.320 0.004 0.000 0.217 214 A C 2.255 179.716 177.584 -0.206 0.000 1.181 214 A CA 1.693 53.447 52.037 -0.471 0.000 0.623 214 A CB -0.869 17.541 19.000 -0.985 0.000 0.818 214 A HN 0.560 nan 8.150 nan 0.000 0.443 215 A N -0.825 121.929 122.820 -0.111 0.000 1.898 215 A HA 0.071 4.393 4.320 0.004 0.000 0.216 215 A C 2.182 179.745 177.584 -0.035 0.000 1.181 215 A CA 1.885 53.900 52.037 -0.038 0.000 0.620 215 A CB -0.625 18.363 19.000 -0.021 0.000 0.819 215 A HN 0.399 nan 8.150 nan 0.000 0.442 216 V N -0.697 119.191 119.914 -0.044 0.000 2.575 216 V HA -0.046 4.076 4.120 0.004 0.000 0.242 216 V C 1.894 177.992 176.094 0.006 0.000 1.045 216 V CA 1.692 63.993 62.300 0.002 0.000 1.065 216 V CB -0.490 31.349 31.823 0.027 0.000 0.717 216 V HN 0.593 nan 8.190 nan 0.000 0.467 217 E N 0.016 120.194 120.200 -0.035 0.000 2.498 217 E HA 0.252 4.604 4.350 0.004 0.000 0.203 217 E C 1.042 177.597 176.600 -0.075 0.000 1.013 217 E CA 0.227 56.600 56.400 -0.045 0.000 0.927 217 E CB 0.693 30.364 29.700 -0.047 0.000 1.012 217 E HN 0.584 nan 8.360 nan 0.000 0.482 218 G N 0.238 108.975 108.800 -0.104 0.000 2.537 218 G HA2 0.297 4.260 3.960 0.004 0.000 0.297 218 G HA3 0.297 4.260 3.960 0.004 0.000 0.297 218 G C -0.180 174.680 174.900 -0.067 0.000 1.310 218 G CA -0.539 44.487 45.100 -0.122 0.000 1.027 218 G HN 0.123 nan 8.290 nan 0.000 0.505 219 C N -1.403 117.866 119.300 -0.052 0.000 2.325 219 C HA 0.537 4.999 4.460 0.004 0.000 0.370 219 C C 0.680 175.678 174.990 0.014 0.000 1.217 219 C CA -0.578 58.432 59.018 -0.014 0.000 2.254 219 C CB 1.216 28.953 27.740 -0.006 0.000 2.282 219 C HN 0.428 nan 8.230 nan 0.000 0.564 220 V N 3.467 123.396 119.914 0.025 0.000 2.521 220 V HA 0.292 4.414 4.120 0.004 0.000 0.286 220 V C 0.026 176.158 176.094 0.063 0.000 1.034 220 V CA 0.552 62.880 62.300 0.046 0.000 1.045 220 V CB 0.015 31.859 31.823 0.035 0.000 0.974 220 V HN 1.111 nan 8.190 nan 0.000 0.480 221 N N 1.221 119.988 118.700 0.112 0.000 2.859 221 N HA 0.245 4.987 4.740 0.004 0.000 0.250 221 N C 0.052 175.709 175.510 0.244 0.000 1.341 221 N CA -0.576 52.564 53.050 0.149 0.000 0.881 221 N CB 0.818 39.420 38.487 0.191 0.000 1.516 221 N HN 0.689 nan 8.380 nan 0.000 0.503 222 H N -0.090 119.034 119.070 0.091 0.000 2.539 222 H HA 0.251 4.809 4.556 0.003 0.000 0.267 222 H C 0.442 175.806 175.328 0.060 0.000 0.982 222 H CA -0.372 55.719 56.048 0.072 0.000 1.146 222 H CB 0.184 29.974 29.762 0.047 0.000 1.382 222 H HN 0.306 nan 8.280 nan 0.000 0.577 223 M N 0.193 119.948 119.600 0.258 0.000 2.236 223 M HA -0.012 4.470 4.480 0.004 0.000 0.266 223 M C -0.330 175.879 176.300 -0.152 0.000 1.070 223 M CA 0.736 56.035 55.300 -0.002 0.000 1.137 223 M CB -0.344 32.311 32.600 0.092 0.000 1.378 223 M HN 0.420 nan 8.290 nan 0.000 0.426 224 W N 1.102 122.436 121.300 0.056 0.000 2.374 224 W HA 0.278 4.940 4.660 0.003 0.000 0.302 224 W C 1.361 177.907 176.519 0.044 0.000 0.942 224 W CA -0.433 56.933 57.345 0.035 0.000 1.666 224 W CB -0.248 29.226 29.460 0.023 0.000 1.593 224 W HN 0.201 nan 8.180 nan 0.000 0.412 225 T N -2.006 112.653 114.554 0.176 0.000 2.946 225 T HA -0.272 4.080 4.350 0.004 0.000 0.271 225 T C 1.673 176.446 174.700 0.120 0.000 1.104 225 T CA 1.056 63.237 62.100 0.136 0.000 1.114 225 T CB -0.038 68.884 68.868 0.090 0.000 0.867 225 T HN 0.265 nan 8.240 nan 0.000 0.513 226 I N 2.880 123.535 120.570 0.142 0.000 2.700 226 I HA -0.091 4.081 4.170 0.004 0.000 0.261 226 I C 2.299 178.465 176.117 0.081 0.000 1.219 226 I CA 0.982 62.338 61.300 0.094 0.000 1.463 226 I CB -0.451 37.611 38.000 0.103 0.000 1.092 226 I HN 0.465 nan 8.210 nan 0.000 0.452 227 S N -0.660 115.109 115.700 0.115 0.000 2.555 227 S HA -0.170 4.302 4.470 0.004 0.000 0.230 227 S C 2.269 176.910 174.600 0.068 0.000 0.978 227 S CA 0.530 58.778 58.200 0.081 0.000 0.934 227 S CB -1.843 61.414 63.200 0.096 0.000 0.766 227 S HN 0.708 nan 8.310 nan 0.000 0.533 228 C N 0.809 120.152 119.300 0.071 0.000 2.432 228 C HA 0.212 4.675 4.460 0.004 0.000 0.282 228 C C 2.292 177.323 174.990 0.069 0.000 1.388 228 C CA -0.164 58.893 59.018 0.065 0.000 1.777 228 C CB -1.882 25.892 27.740 0.057 0.000 1.882 228 C HN 0.595 nan 8.230 nan 0.000 0.520 229 L N 0.727 121.981 121.223 0.053 0.000 2.353 229 L HA -0.140 4.203 4.340 0.004 0.000 0.220 229 L C 2.910 179.832 176.870 0.086 0.000 1.133 229 L CA 1.326 56.203 54.840 0.062 0.000 0.798 229 L CB -0.797 41.268 42.059 0.010 0.000 0.922 229 L HN 0.512 nan 8.230 nan 0.000 0.445 230 Q N 0.012 119.851 119.800 0.065 0.000 2.364 230 Q HA -0.098 4.244 4.340 0.004 0.000 0.207 230 Q C 1.911 177.950 176.000 0.064 0.000 0.970 230 Q CA 0.934 56.773 55.803 0.059 0.000 0.888 230 Q CB 0.071 28.834 28.738 0.041 0.000 0.951 230 Q HN 0.579 nan 8.270 nan 0.000 0.469 231 L N -0.506 120.762 121.223 0.074 0.000 2.607 231 L HA 0.119 4.462 4.340 0.004 0.000 0.228 231 L C 0.915 177.826 176.870 0.069 0.000 1.123 231 L CA -0.183 54.693 54.840 0.059 0.000 0.890 231 L CB 0.060 42.149 42.059 0.050 0.000 1.103 231 L HN 0.218 nan 8.230 nan 0.000 0.468 232 H N 2.379 121.464 119.070 0.025 0.000 2.502 232 H HA 0.175 4.734 4.556 0.006 0.000 0.327 232 H C -1.539 173.811 175.328 0.038 0.000 1.099 232 H CA -1.501 54.565 56.048 0.029 0.000 1.323 232 H CB 2.126 31.904 29.762 0.027 0.000 1.450 232 H HN -0.093 nan 8.280 nan 0.000 0.502 233 P HA -0.009 nan 4.420 nan 0.000 0.229 233 P C -0.057 177.308 177.300 0.108 0.000 1.160 233 P CA 0.838 63.901 63.100 -0.063 0.000 0.777 233 P CB 0.754 32.378 31.700 -0.126 0.000 0.814 234 K N 0.115 120.728 120.400 0.355 0.000 2.950 234 K HA 0.548 4.871 4.320 0.004 0.000 0.199 234 K C -1.416 175.377 176.600 0.322 0.000 1.144 234 K CA -0.446 56.041 56.287 0.334 0.000 0.983 234 K CB 0.866 33.532 32.500 0.276 0.000 1.187 234 K HN -0.104 nan 8.250 nan 0.000 0.595 235 A N 3.729 126.669 122.820 0.199 0.000 2.337 235 A HA 0.807 5.130 4.320 0.004 0.000 0.329 235 A C -0.770 176.820 177.584 0.010 0.000 1.146 235 A CA -0.748 51.312 52.037 0.038 0.000 0.800 235 A CB 0.698 19.709 19.000 0.018 0.000 1.220 235 A HN 0.583 nan 8.150 nan 0.000 0.472 236 I N 1.642 122.188 120.570 -0.041 0.000 2.619 236 I HA 0.379 4.552 4.170 0.004 0.000 0.292 236 I C -0.722 175.306 176.117 -0.148 0.000 1.100 236 I CA -0.265 60.975 61.300 -0.099 0.000 1.043 236 I CB 2.294 40.238 38.000 -0.094 0.000 1.239 236 I HN 0.588 nan 8.210 nan 0.000 0.420 237 M N 5.825 125.288 119.600 -0.228 0.000 2.253 237 M HA 0.488 4.970 4.480 0.004 0.000 0.314 237 M C -1.100 175.008 176.300 -0.320 0.000 1.019 237 M CA -0.880 54.281 55.300 -0.231 0.000 0.932 237 M CB 2.385 34.852 32.600 -0.222 0.000 1.606 237 M HN 0.187 nan 8.290 nan 0.000 0.430 238 V N 2.873 122.621 119.914 -0.276 0.000 2.347 238 V HA 0.414 4.536 4.120 0.004 0.000 0.280 238 V C -0.370 175.591 176.094 -0.221 0.000 1.021 238 V CA -0.605 61.493 62.300 -0.337 0.000 0.847 238 V CB 0.913 32.578 31.823 -0.263 0.000 0.990 238 V HN 0.977 nan 8.190 nan 0.000 0.444 239 C N 3.918 123.080 119.300 -0.230 0.000 2.529 239 C HA 0.733 5.195 4.460 0.004 0.000 0.329 239 C C 0.026 174.947 174.990 -0.115 0.000 1.194 239 C CA -0.851 58.076 59.018 -0.151 0.000 1.779 239 C CB 1.600 29.250 27.740 -0.150 0.000 2.322 239 C HN 0.941 nan 8.230 nan 0.000 0.500 240 D N 0.329 120.685 120.400 -0.073 0.000 2.478 240 D HA 0.164 4.807 4.640 0.004 0.000 0.263 240 D C 0.690 176.965 176.300 -0.042 0.000 1.153 240 D CA -0.573 53.398 54.000 -0.049 0.000 1.038 240 D CB 0.454 41.237 40.800 -0.027 0.000 1.120 240 D HN 0.699 nan 8.370 nan 0.000 0.564 241 E N -0.514 119.670 120.200 -0.027 0.000 2.031 241 E HA -0.106 4.246 4.350 0.004 0.000 0.193 241 E C -0.843 175.748 176.600 -0.016 0.000 0.994 241 E CA 0.981 57.368 56.400 -0.020 0.000 0.800 241 E CB -0.887 28.806 29.700 -0.012 0.000 0.752 241 E HN 0.362 nan 8.360 nan 0.000 0.447 242 P HA -0.167 nan 4.420 nan 0.000 0.216 242 P C 1.479 178.773 177.300 -0.011 0.000 1.150 242 P CA 1.947 65.043 63.100 -0.008 0.000 0.843 242 P CB -0.153 31.545 31.700 -0.003 0.000 0.787 243 S N -1.377 114.312 115.700 -0.018 0.000 2.474 243 S HA -0.101 4.371 4.470 0.004 0.000 0.235 243 S C 1.613 176.197 174.600 -0.026 0.000 0.997 243 S CA 1.552 59.739 58.200 -0.022 0.000 0.949 243 S CB -1.794 61.387 63.200 -0.031 0.000 0.766 243 S HN 0.302 nan 8.310 nan 0.000 0.517 244 T N -1.472 113.068 114.554 -0.025 0.000 3.122 244 T HA 0.325 4.678 4.350 0.004 0.000 0.250 244 T C 1.480 176.175 174.700 -0.008 0.000 1.067 244 T CA -0.275 61.814 62.100 -0.018 0.000 0.966 244 T CB -0.263 68.597 68.868 -0.014 0.000 1.002 244 T HN 0.141 nan 8.240 nan 0.000 0.542 245 M N 1.393 120.988 119.600 -0.009 0.000 2.358 245 M HA 0.077 4.559 4.480 0.004 0.000 0.264 245 M C 1.546 177.841 176.300 -0.008 0.000 1.064 245 M CA 1.067 56.364 55.300 -0.006 0.000 1.093 245 M CB -0.713 31.884 32.600 -0.004 0.000 1.401 245 M HN 0.310 nan 8.290 nan 0.000 0.440 246 E N 0.216 120.407 120.200 -0.015 0.000 2.474 246 E HA 0.241 4.593 4.350 0.004 0.000 0.195 246 E C 0.609 177.194 176.600 -0.025 0.000 1.039 246 E CA 0.035 56.421 56.400 -0.023 0.000 0.881 246 E CB 0.312 29.990 29.700 -0.037 0.000 0.970 246 E HN 0.451 nan 8.360 nan 0.000 0.486 247 L N 1.003 122.219 121.223 -0.011 0.000 2.456 247 L HA 0.219 4.562 4.340 0.004 0.000 0.257 247 L C 0.733 177.605 176.870 0.003 0.000 1.162 247 L CA -0.415 54.426 54.840 0.002 0.000 0.808 247 L CB 0.530 42.610 42.059 0.036 0.000 1.136 247 L HN -0.299 nan 8.230 nan 0.000 0.466 248 K N 0.136 120.537 120.400 0.002 0.000 2.202 248 K HA 0.117 4.440 4.320 0.004 0.000 0.264 248 K C 0.931 177.534 176.600 0.005 0.000 1.010 248 K CA -0.549 55.735 56.287 -0.005 0.000 0.940 248 K CB 1.416 33.905 32.500 -0.018 0.000 0.983 248 K HN 0.305 nan 8.250 nan 0.000 0.475 249 V N 3.049 122.962 119.914 -0.000 0.000 2.324 249 V HA -0.328 3.794 4.120 0.004 0.000 0.250 249 V C 2.287 178.383 176.094 0.003 0.000 1.060 249 V CA 2.107 64.410 62.300 0.004 0.000 1.042 249 V CB -0.710 31.113 31.823 -0.001 0.000 0.650 249 V HN 0.850 nan 8.190 nan 0.000 0.450 250 K N -0.331 120.062 120.400 -0.013 0.000 2.148 250 K HA -0.168 4.154 4.320 0.004 0.000 0.204 250 K C 1.952 178.527 176.600 -0.041 0.000 1.050 250 K CA 1.960 58.232 56.287 -0.026 0.000 0.942 250 K CB -0.746 31.726 32.500 -0.046 0.000 0.724 250 K HN 0.435 nan 8.250 nan 0.000 0.446 251 T N 1.988 116.520 114.554 -0.037 0.000 2.701 251 T HA -0.106 4.246 4.350 0.004 0.000 0.263 251 T C 1.749 176.464 174.700 0.026 0.000 1.040 251 T CA 1.192 63.261 62.100 -0.052 0.000 1.147 251 T CB -0.243 68.650 68.868 0.042 0.000 0.865 251 T HN 0.113 nan 8.240 nan 0.000 0.426 252 L N 1.356 122.646 121.223 0.112 0.000 2.083 252 L HA 0.051 4.393 4.340 0.004 0.000 0.209 252 L C 2.518 179.451 176.870 0.105 0.000 1.083 252 L CA 1.628 56.570 54.840 0.170 0.000 0.752 252 L CB -0.619 41.500 42.059 0.100 0.000 0.899 252 L HN 0.098 nan 8.230 nan 0.000 0.433 253 R N -1.963 118.566 120.500 0.048 0.000 2.083 253 R HA -0.273 4.070 4.340 0.004 0.000 0.237 253 R C 2.379 178.688 176.300 0.015 0.000 1.137 253 R CA 2.038 58.154 56.100 0.027 0.000 0.951 253 R CB -0.642 29.668 30.300 0.017 0.000 0.851 253 R HN 0.458 nan 8.270 nan 0.000 0.434 254 Y N 0.413 120.609 120.300 -0.175 0.000 2.097 254 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 254 Y C 1.764 177.531 175.900 -0.221 0.000 1.152 254 Y CA 2.007 59.944 58.100 -0.273 0.000 1.136 254 Y CB -0.562 37.597 38.460 -0.502 0.000 0.975 254 Y HN 0.015 nan 8.280 nan 0.000 0.498 255 F N 0.394 120.352 119.950 0.013 0.000 2.216 255 F HA -0.199 4.330 4.527 0.003 0.000 0.300 255 F C 2.325 178.051 175.800 -0.124 0.000 1.085 255 F CA 1.328 59.274 58.000 -0.090 0.000 1.326 255 F CB -0.918 38.074 39.000 -0.013 0.000 1.027 255 F HN 0.161 nan 8.300 nan 0.000 0.497 256 N N 0.371 119.118 118.700 0.077 0.000 2.188 256 N HA -0.135 4.607 4.740 0.004 0.000 0.184 256 N C 1.754 177.244 175.510 -0.032 0.000 1.018 256 N CA 1.142 54.204 53.050 0.019 0.000 0.858 256 N CB -0.212 38.287 38.487 0.020 0.000 0.989 256 N HN 0.432 nan 8.380 nan 0.000 0.426 257 E N 0.404 120.554 120.200 -0.083 0.000 2.072 257 E HA -0.115 4.238 4.350 0.004 0.000 0.191 257 E C 1.888 178.408 176.600 -0.134 0.000 0.985 257 E CA 0.527 56.863 56.400 -0.106 0.000 0.801 257 E CB -0.024 29.595 29.700 -0.134 0.000 0.750 257 E HN 0.115 nan 8.360 nan 0.000 0.452 258 L N 1.157 122.249 121.223 -0.219 0.000 2.046 258 L HA -0.154 4.189 4.340 0.004 0.000 0.208 258 L C 1.827 178.661 176.870 -0.060 0.000 1.077 258 L CA 1.555 56.282 54.840 -0.188 0.000 0.747 258 L CB 0.063 41.959 42.059 -0.272 0.000 0.896 258 L HN 0.003 nan 8.230 nan 0.000 0.432 259 E N -1.110 119.073 120.200 -0.028 0.000 2.476 259 E HA 0.196 4.548 4.350 0.004 0.000 0.196 259 E C 1.954 178.563 176.600 0.015 0.000 1.029 259 E CA 0.604 57.007 56.400 0.005 0.000 0.896 259 E CB 0.127 29.814 29.700 -0.023 0.000 1.012 259 E HN 0.382 nan 8.360 nan 0.000 0.475 260 A N 1.978 124.798 122.820 0.001 0.000 1.869 260 A HA -0.258 4.065 4.320 0.004 0.000 0.218 260 A C 1.997 179.598 177.584 0.029 0.000 1.203 260 A CA 1.570 53.612 52.037 0.009 0.000 0.638 260 A CB -0.226 18.772 19.000 -0.003 0.000 0.831 260 A HN 0.080 nan 8.150 nan 0.000 0.450 261 E N -0.594 119.625 120.200 0.032 0.000 2.152 261 E HA -0.157 4.195 4.350 0.004 0.000 0.192 261 E C 1.700 178.345 176.600 0.075 0.000 0.983 261 E CA 1.253 57.679 56.400 0.044 0.000 0.818 261 E CB -0.604 29.117 29.700 0.035 0.000 0.758 261 E HN 0.747 nan 8.360 nan 0.000 0.467 262 N N 0.944 119.704 118.700 0.100 0.000 2.520 262 N HA -0.098 4.644 4.740 0.004 0.000 0.185 262 N C 1.684 177.350 175.510 0.260 0.000 1.068 262 N CA 0.857 54.014 53.050 0.179 0.000 0.911 262 N CB 0.080 38.694 38.487 0.212 0.000 0.961 262 N HN 0.355 nan 8.380 nan 0.000 0.446 263 I N -4.647 116.024 120.570 0.168 0.000 4.197 263 I HA 0.300 4.472 4.170 0.004 0.000 0.307 263 I C -0.210 175.977 176.117 0.117 0.000 1.236 263 I CA -0.281 61.125 61.300 0.177 0.000 1.321 263 I CB 0.102 38.144 38.000 0.070 0.000 1.309 263 I HN -0.219 nan 8.210 nan 0.000 0.450 264 K N 3.058 123.503 120.400 0.075 0.000 2.083 264 K HA 0.381 4.703 4.320 0.004 0.000 0.246 264 K C 0.403 177.034 176.600 0.051 0.000 1.160 264 K CA 0.282 56.601 56.287 0.053 0.000 1.060 264 K CB 0.349 32.870 32.500 0.035 0.000 1.417 264 K HN 0.592 nan 8.250 nan 0.000 0.329 265 G N 2.867 111.701 108.800 0.057 0.000 4.299 265 G HA2 0.198 4.160 3.960 0.004 0.000 0.290 265 G HA3 0.198 4.160 3.960 0.004 0.000 0.290 265 G C 0.069 174.991 174.900 0.037 0.000 1.019 265 G CA -0.425 44.701 45.100 0.044 0.000 0.790 265 G HN 0.495 nan 8.290 nan 0.000 0.452 266 L N 0.000 121.246 121.223 0.038 0.000 2.949 266 L HA 0.000 4.342 4.340 0.004 0.000 0.249 266 L CA 0.000 54.859 54.840 0.032 0.000 0.813 266 L CB 0.000 42.073 42.059 0.023 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502