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 2czf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.400 32.600 -0.334 0.000 1.302 2 I N 2.939 123.614 120.570 0.175 0.000 2.396 2 I HA 0.502 4.727 4.170 0.091 0.000 0.292 2 I C -0.221 176.015 176.117 0.198 0.000 0.999 2 I CA -1.005 60.406 61.300 0.184 0.000 1.310 2 I CB 1.542 39.648 38.000 0.178 0.000 1.404 2 I HN 0.328 nan 8.210 nan 0.000 0.496 3 V N 6.948 126.958 119.914 0.160 0.000 2.378 3 V HA 0.253 4.428 4.120 0.091 0.000 0.288 3 V C -0.234 175.908 176.094 0.080 0.000 1.016 3 V CA -0.675 61.688 62.300 0.104 0.000 0.840 3 V CB 1.684 33.540 31.823 0.056 0.000 0.994 3 V HN 0.410 nan 8.190 nan 0.000 0.431 4 L N 5.419 126.686 121.223 0.074 0.000 2.281 4 L HA 0.675 5.070 4.340 0.091 0.000 0.285 4 L C 0.706 177.620 176.870 0.073 0.000 1.074 4 L CA 0.156 55.044 54.840 0.080 0.000 0.817 4 L CB 0.947 43.056 42.059 0.084 0.000 1.168 4 L HN 0.734 nan 8.230 nan 0.000 0.434 5 A N 5.748 128.629 122.820 0.101 0.000 2.666 5 A HA 0.292 4.667 4.320 0.091 0.000 0.312 5 A C 0.078 177.736 177.584 0.124 0.000 1.471 5 A CA -0.469 51.628 52.037 0.101 0.000 1.134 5 A CB -0.494 18.579 19.000 0.121 0.000 1.129 5 A HN 0.710 nan 8.150 nan 0.000 0.539 6 L N 2.482 123.716 121.223 0.018 0.000 2.544 6 L HA 0.144 4.539 4.340 0.091 0.000 0.240 6 L C -0.324 176.366 176.870 -0.301 0.000 1.421 6 L CA 0.218 54.996 54.840 -0.103 0.000 1.206 6 L CB -0.534 41.479 42.059 -0.077 0.000 1.463 6 L HN 0.478 nan 8.230 nan 0.000 0.437 7 D N 1.472 121.608 120.400 -0.440 0.000 3.085 7 D HA 0.068 4.762 4.640 0.091 0.000 0.243 7 D C 0.218 175.668 176.300 -1.417 0.000 1.232 7 D CA 0.257 53.786 54.000 -0.785 0.000 0.913 7 D CB 0.037 40.674 40.800 -0.271 0.000 1.108 7 D HN 0.251 nan 8.370 nan 0.000 0.468 8 V N -0.729 118.501 119.914 -1.141 0.000 2.260 8 V HA 0.199 4.373 4.120 0.091 0.000 0.263 8 V C 0.467 176.241 176.094 -0.533 0.000 1.036 8 V CA -0.907 60.880 62.300 -0.855 0.000 0.874 8 V CB -0.470 30.976 31.823 -0.628 0.000 1.116 8 V HN 0.001 nan 8.190 nan 0.000 0.454 9 Y N 1.336 121.552 120.300 -0.139 0.000 2.736 9 Y HA 0.035 4.613 4.550 0.047 0.000 0.298 9 Y C 1.312 177.180 175.900 -0.054 0.000 1.156 9 Y CA 0.524 58.579 58.100 -0.075 0.000 1.384 9 Y CB -0.767 37.665 38.460 -0.047 0.000 0.976 9 Y HN 0.865 nan 8.280 nan 0.000 0.556 10 E N 0.185 120.391 120.200 0.011 0.000 2.156 10 E HA 0.467 4.872 4.350 0.091 0.000 0.279 10 E C 1.203 177.796 176.600 -0.011 0.000 0.965 10 E CA -0.264 56.142 56.400 0.011 0.000 0.789 10 E CB 1.010 30.709 29.700 -0.003 0.000 1.098 10 E HN 0.157 nan 8.360 nan 0.000 0.397 11 G N 3.744 112.547 108.800 0.006 0.000 3.674 11 G HA2 -0.408 3.606 3.960 0.091 0.000 0.537 11 G HA3 -0.408 3.606 3.960 0.091 0.000 0.537 11 G C 0.865 175.759 174.900 -0.011 0.000 0.871 11 G CA 0.848 45.949 45.100 0.001 0.000 0.835 11 G HN 0.722 nan 8.290 nan 0.000 1.312 12 E N -0.670 119.526 120.200 -0.007 0.000 2.233 12 E HA -0.218 4.186 4.350 0.091 0.000 0.210 12 E C 2.472 179.062 176.600 -0.016 0.000 1.046 12 E CA 1.457 57.852 56.400 -0.009 0.000 0.844 12 E CB -0.151 29.546 29.700 -0.005 0.000 0.741 12 E HN 0.395 nan 8.360 nan 0.000 0.465 13 R N 0.041 120.528 120.500 -0.021 0.000 2.193 13 R HA -0.069 4.326 4.340 0.091 0.000 0.229 13 R C 1.804 178.076 176.300 -0.048 0.000 1.110 13 R CA 1.357 57.440 56.100 -0.028 0.000 0.988 13 R CB -0.250 30.032 30.300 -0.030 0.000 0.871 13 R HN 0.242 nan 8.270 nan 0.000 0.458 14 A N 0.713 123.495 122.820 -0.064 0.000 1.874 14 A HA -0.011 4.364 4.320 0.091 0.000 0.214 14 A C 2.280 179.832 177.584 -0.053 0.000 1.189 14 A CA 0.859 52.840 52.037 -0.093 0.000 0.615 14 A CB -0.297 18.639 19.000 -0.107 0.000 0.830 14 A HN 0.289 nan 8.150 nan 0.000 0.443 15 I N -0.440 120.111 120.570 -0.033 0.000 2.315 15 I HA -0.225 4.000 4.170 0.091 0.000 0.248 15 I C 2.471 178.582 176.117 -0.010 0.000 1.117 15 I CA 1.686 62.975 61.300 -0.018 0.000 1.404 15 I CB -0.256 37.737 38.000 -0.012 0.000 1.071 15 I HN 0.366 nan 8.210 nan 0.000 0.419 16 K N 1.875 122.269 120.400 -0.010 0.000 2.009 16 K HA -0.178 4.196 4.320 0.091 0.000 0.210 16 K C 2.126 178.729 176.600 0.005 0.000 1.049 16 K CA 1.647 57.933 56.287 -0.002 0.000 0.929 16 K CB -0.125 32.374 32.500 -0.002 0.000 0.714 16 K HN 0.204 nan 8.250 nan 0.000 0.440 17 I N 0.879 121.452 120.570 0.005 0.000 2.208 17 I HA -0.285 3.940 4.170 0.091 0.000 0.245 17 I C 2.478 178.613 176.117 0.030 0.000 1.097 17 I CA 1.309 62.623 61.300 0.024 0.000 1.363 17 I CB -0.426 37.593 38.000 0.032 0.000 1.051 17 I HN 0.314 nan 8.210 nan 0.000 0.413 18 A N 0.612 123.443 122.820 0.018 0.000 1.930 18 A HA -0.227 4.147 4.320 0.091 0.000 0.217 18 A C 2.389 179.985 177.584 0.019 0.000 1.175 18 A CA 1.686 53.736 52.037 0.022 0.000 0.627 18 A CB -0.445 18.561 19.000 0.009 0.000 0.815 18 A HN 0.352 nan 8.150 nan 0.000 0.443 19 K N 0.513 120.920 120.400 0.011 0.000 2.097 19 K HA -0.133 4.242 4.320 0.091 0.000 0.205 19 K C 2.125 178.729 176.600 0.007 0.000 1.050 19 K CA 1.721 58.011 56.287 0.005 0.000 0.938 19 K CB -0.178 32.323 32.500 0.001 0.000 0.718 19 K HN 0.585 nan 8.250 nan 0.000 0.442 20 S N -0.023 115.687 115.700 0.016 0.000 2.481 20 S HA -0.072 4.453 4.470 0.091 0.000 0.231 20 S C 1.708 176.335 174.600 0.044 0.000 0.996 20 S CA 0.788 59.002 58.200 0.023 0.000 0.942 20 S CB -0.013 63.204 63.200 0.028 0.000 0.768 20 S HN 0.257 nan 8.310 nan 0.000 0.520 21 V N -0.399 119.548 119.914 0.055 0.000 3.578 21 V HA 0.342 4.517 4.120 0.091 0.000 0.290 21 V C 1.954 178.084 176.094 0.060 0.000 1.376 21 V CA 0.294 62.655 62.300 0.100 0.000 1.083 21 V CB -0.570 31.318 31.823 0.107 0.000 0.911 21 V HN 0.518 nan 8.190 nan 0.000 0.433 22 K N 0.855 121.261 120.400 0.010 0.000 2.173 22 K HA -0.256 4.119 4.320 0.091 0.000 0.207 22 K C 1.370 177.921 176.600 -0.081 0.000 1.046 22 K CA 2.531 58.807 56.287 -0.017 0.000 0.929 22 K CB -0.596 31.890 32.500 -0.023 0.000 0.720 22 K HN 0.412 nan 8.250 nan 0.000 0.453 23 D N -0.247 120.037 120.400 -0.192 0.000 2.219 23 D HA -0.124 4.570 4.640 0.091 0.000 0.205 23 D C 0.863 176.799 176.300 -0.607 0.000 0.970 23 D CA 1.112 54.853 54.000 -0.432 0.000 0.851 23 D CB -0.026 40.379 40.800 -0.658 0.000 0.943 23 D HN 0.450 nan 8.370 nan 0.000 0.488 24 Y N -0.033 120.169 120.300 -0.162 0.000 2.467 24 Y HA 0.273 4.877 4.550 0.091 0.000 0.250 24 Y C 0.993 176.906 175.900 0.022 0.000 1.155 24 Y CA -0.491 57.477 58.100 -0.219 0.000 1.249 24 Y CB 0.172 38.482 38.460 -0.249 0.000 1.146 24 Y HN -0.077 nan 8.280 nan 0.000 0.524 25 I N -3.854 116.799 120.570 0.139 0.000 2.797 25 I HA 0.552 4.777 4.170 0.091 0.000 0.307 25 I C 0.427 176.627 176.117 0.138 0.000 1.033 25 I CA -0.657 60.737 61.300 0.157 0.000 1.071 25 I CB 2.345 40.420 38.000 0.124 0.000 1.255 25 I HN -0.276 nan 8.210 nan 0.000 0.445 26 S N 3.199 119.003 115.700 0.173 0.000 2.497 26 S HA 0.402 4.926 4.470 0.091 0.000 0.221 26 S C 0.273 174.957 174.600 0.139 0.000 1.037 26 S CA 0.252 58.564 58.200 0.187 0.000 0.920 26 S CB 0.066 63.449 63.200 0.304 0.000 0.800 26 S HN 0.651 nan 8.310 nan 0.000 0.505 27 M N 0.147 119.808 119.600 0.102 0.000 2.622 27 M HA 0.517 5.052 4.480 0.091 0.000 0.276 27 M C -1.809 174.510 176.300 0.032 0.000 1.265 27 M CA -0.234 55.089 55.300 0.038 0.000 0.850 27 M CB 2.327 34.887 32.600 -0.066 0.000 1.720 27 M HN -0.078 nan 8.290 nan 0.000 0.465 28 I N 1.235 121.814 120.570 0.015 0.000 2.436 28 I HA 0.451 4.676 4.170 0.091 0.000 0.289 28 I C -0.769 175.341 176.117 -0.011 0.000 1.010 28 I CA -0.696 60.612 61.300 0.012 0.000 1.098 28 I CB 1.879 39.886 38.000 0.012 0.000 1.266 28 I HN 0.534 nan 8.210 nan 0.000 0.434 29 K N 6.950 127.342 120.400 -0.013 0.000 2.235 29 K HA 0.645 5.020 4.320 0.091 0.000 0.266 29 K C -0.963 175.618 176.600 -0.032 0.000 0.980 29 K CA -0.544 55.722 56.287 -0.035 0.000 0.849 29 K CB 1.578 34.058 32.500 -0.033 0.000 1.098 29 K HN 0.514 nan 8.250 nan 0.000 0.445 30 V N 1.415 121.293 119.914 -0.059 0.000 2.815 30 V HA 0.615 4.789 4.120 0.091 0.000 0.314 30 V C -0.823 175.213 176.094 -0.097 0.000 1.064 30 V CA -0.887 61.381 62.300 -0.054 0.000 0.952 30 V CB 1.588 33.376 31.823 -0.058 0.000 1.020 30 V HN 0.983 nan 8.190 nan 0.000 0.439 31 N N 1.384 120.062 118.700 -0.037 0.000 2.815 31 N HA 0.451 5.245 4.740 0.091 0.000 0.315 31 N C 0.250 175.728 175.510 -0.053 0.000 1.320 31 N CA -0.945 52.056 53.050 -0.081 0.000 0.846 31 N CB 0.449 38.967 38.487 0.051 0.000 1.344 31 N HN 0.736 nan 8.380 nan 0.000 0.593 32 W N -0.754 120.534 121.300 -0.021 0.000 2.358 32 W HA 0.031 4.738 4.660 0.079 0.000 0.303 32 W C -0.865 175.610 176.519 -0.073 0.000 1.208 32 W CA 0.780 58.097 57.345 -0.047 0.000 1.274 32 W CB -1.170 28.255 29.460 -0.058 0.000 1.138 32 W HN 0.497 nan 8.180 nan 0.000 0.515 33 P HA -0.239 nan 4.420 nan 0.000 0.215 33 P C 1.713 179.011 177.300 -0.004 0.000 1.157 33 P CA 1.411 64.433 63.100 -0.131 0.000 0.874 33 P CB -0.292 31.016 31.700 -0.653 0.000 0.790 34 L N -0.638 120.679 121.223 0.157 0.000 2.017 34 L HA -0.145 4.249 4.340 0.091 0.000 0.208 34 L C 2.176 179.111 176.870 0.109 0.000 1.073 34 L CA 1.777 56.736 54.840 0.199 0.000 0.745 34 L CB -1.315 40.853 42.059 0.181 0.000 0.894 34 L HN -0.102 nan 8.230 nan 0.000 0.432 35 I N -1.142 119.493 120.570 0.108 0.000 2.226 35 I HA -0.338 3.887 4.170 0.091 0.000 0.245 35 I C 2.403 178.595 176.117 0.125 0.000 1.100 35 I CA 1.381 62.749 61.300 0.114 0.000 1.374 35 I CB -0.272 37.823 38.000 0.158 0.000 1.057 35 I HN 0.291 nan 8.210 nan 0.000 0.413 36 L N 0.142 121.444 121.223 0.132 0.000 2.027 36 L HA -0.108 4.287 4.340 0.091 0.000 0.206 36 L C 2.635 179.528 176.870 0.038 0.000 1.074 36 L CA 1.615 56.497 54.840 0.070 0.000 0.745 36 L CB -0.944 41.133 42.059 0.029 0.000 0.898 36 L HN 0.283 nan 8.230 nan 0.000 0.433 37 G N -1.700 107.123 108.800 0.038 0.000 2.421 37 G HA2 -0.162 3.853 3.960 0.091 0.000 0.217 37 G HA3 -0.162 3.853 3.960 0.091 0.000 0.217 37 G C 1.588 176.511 174.900 0.037 0.000 1.143 37 G CA 0.908 46.028 45.100 0.034 0.000 0.784 37 G HN 0.356 nan 8.290 nan 0.000 0.541 38 S N -0.812 114.915 115.700 0.045 0.000 2.526 38 S HA 0.487 5.011 4.470 0.091 0.000 0.220 38 S C 0.795 175.413 174.600 0.031 0.000 1.017 38 S CA 0.463 58.683 58.200 0.034 0.000 0.930 38 S CB 0.897 64.116 63.200 0.033 0.000 0.856 38 S HN 1.228 nan 8.310 nan 0.000 0.497 39 G N 0.762 109.586 108.800 0.040 0.000 2.675 39 G HA2 -0.167 3.848 3.960 0.091 0.000 0.686 39 G HA3 -0.167 3.848 3.960 0.091 0.000 0.686 39 G C 0.234 175.158 174.900 0.041 0.000 1.215 39 G CA -0.379 44.745 45.100 0.040 0.000 0.777 39 G HN 0.322 nan 8.290 nan 0.000 0.638 40 V N 0.534 120.475 119.914 0.045 0.000 3.140 40 V HA -0.066 4.109 4.120 0.091 0.000 0.269 40 V C 2.110 178.211 176.094 0.013 0.000 1.149 40 V CA 2.786 65.105 62.300 0.032 0.000 1.162 40 V CB -0.431 31.415 31.823 0.038 0.000 0.756 40 V HN 0.709 nan 8.190 nan 0.000 0.523 41 D N 0.020 120.430 120.400 0.016 0.000 2.224 41 D HA -0.120 4.575 4.640 0.091 0.000 0.205 41 D C 1.875 178.178 176.300 0.005 0.000 0.965 41 D CA 1.158 55.163 54.000 0.009 0.000 0.852 41 D CB -0.042 40.764 40.800 0.010 0.000 0.947 41 D HN 0.549 nan 8.370 nan 0.000 0.494 42 I N 1.293 121.867 120.570 0.007 0.000 2.623 42 I HA -0.224 4.001 4.170 0.091 0.000 0.261 42 I C 1.887 178.001 176.117 -0.005 0.000 1.204 42 I CA 0.696 61.998 61.300 0.003 0.000 1.444 42 I CB -0.109 37.896 38.000 0.009 0.000 1.094 42 I HN -0.043 nan 8.210 nan 0.000 0.451 43 I N -0.395 120.170 120.570 -0.009 0.000 2.185 43 I HA -0.214 4.011 4.170 0.091 0.000 0.235 43 I C 2.538 178.649 176.117 -0.009 0.000 1.069 43 I CA 0.810 62.100 61.300 -0.017 0.000 1.354 43 I CB -0.583 37.400 38.000 -0.029 0.000 1.093 43 I HN 0.057 nan 8.210 nan 0.000 0.411 44 R N 0.448 120.945 120.500 -0.005 0.000 2.133 44 R HA -0.240 4.155 4.340 0.091 0.000 0.247 44 R C 2.386 178.685 176.300 -0.002 0.000 1.151 44 R CA 1.644 57.743 56.100 -0.002 0.000 0.971 44 R CB -0.433 29.868 30.300 0.001 0.000 0.866 44 R HN 0.372 nan 8.270 nan 0.000 0.447 45 R N 0.514 121.013 120.500 -0.002 0.000 2.100 45 R HA 0.031 4.426 4.340 0.091 0.000 0.220 45 R C 2.326 178.624 176.300 -0.003 0.000 1.091 45 R CA 0.461 56.560 56.100 -0.002 0.000 0.986 45 R CB -0.044 30.255 30.300 -0.001 0.000 0.888 45 R HN 0.157 nan 8.270 nan 0.000 0.444 46 L N 0.872 122.093 121.223 -0.005 0.000 2.187 46 L HA -0.187 4.208 4.340 0.091 0.000 0.213 46 L C 2.475 179.344 176.870 -0.002 0.000 1.100 46 L CA 1.340 56.177 54.840 -0.005 0.000 0.765 46 L CB -0.289 41.765 42.059 -0.008 0.000 0.904 46 L HN 0.231 nan 8.230 nan 0.000 0.437 47 K N 0.724 121.122 120.400 -0.002 0.000 1.974 47 K HA -0.125 4.250 4.320 0.091 0.000 0.211 47 K C 1.169 177.768 176.600 -0.001 0.000 1.039 47 K CA 1.090 57.377 56.287 -0.000 0.000 0.947 47 K CB 0.024 32.524 32.500 -0.001 0.000 0.735 47 K HN 0.183 nan 8.250 nan 0.000 0.441 48 E N 0.836 121.034 120.200 -0.003 0.000 2.506 48 E HA -0.089 4.316 4.350 0.091 0.000 0.210 48 E C -0.136 176.462 176.600 -0.004 0.000 1.325 48 E CA 0.224 56.622 56.400 -0.003 0.000 1.273 48 E CB 0.178 29.876 29.700 -0.003 0.000 1.276 48 E HN 0.280 nan 8.360 nan 0.000 0.442 49 E N -1.440 118.758 120.200 -0.003 0.000 2.642 49 E HA -0.009 4.396 4.350 0.091 0.000 0.206 49 E C 1.176 177.774 176.600 -0.004 0.000 0.939 49 E CA 0.554 56.952 56.400 -0.004 0.000 1.372 49 E CB 1.021 30.719 29.700 -0.003 0.000 1.334 49 E HN 0.321 nan 8.360 nan 0.000 0.709 50 T N -3.893 110.660 114.554 -0.003 0.000 3.051 50 T HA 0.269 4.674 4.350 0.091 0.000 0.254 50 T C 1.507 176.205 174.700 -0.003 0.000 0.916 50 T CA 0.805 62.904 62.100 -0.002 0.000 0.894 50 T CB 0.864 69.735 68.868 0.004 0.000 1.251 50 T HN 0.136 nan 8.240 nan 0.000 0.517 51 G N 1.413 110.213 108.800 -0.001 0.000 2.179 51 G HA2 -0.188 3.827 3.960 0.091 0.000 0.257 51 G HA3 -0.188 3.827 3.960 0.091 0.000 0.257 51 G C -0.027 174.878 174.900 0.009 0.000 1.010 51 G CA 0.252 45.353 45.100 0.001 0.000 0.736 51 G HN 0.954 nan 8.290 nan 0.000 0.513 52 V N 0.019 119.942 119.914 0.015 0.000 2.513 52 V HA 0.443 4.618 4.120 0.091 0.000 0.299 52 V C 0.803 176.918 176.094 0.035 0.000 1.035 52 V CA -1.151 61.167 62.300 0.029 0.000 0.889 52 V CB 1.815 33.658 31.823 0.033 0.000 0.988 52 V HN 0.411 nan 8.190 nan 0.000 0.440 53 E N 2.392 122.625 120.200 0.054 0.000 2.438 53 E HA 0.235 4.640 4.350 0.091 0.000 0.261 53 E C -0.601 176.041 176.600 0.069 0.000 1.103 53 E CA 0.165 56.608 56.400 0.072 0.000 0.959 53 E CB 1.156 30.941 29.700 0.141 0.000 0.958 53 E HN 0.572 nan 8.360 nan 0.000 0.447 54 I N 2.191 122.807 120.570 0.078 0.000 2.545 54 I HA 0.349 4.574 4.170 0.091 0.000 0.292 54 I C -1.217 174.956 176.117 0.094 0.000 1.040 54 I CA -0.723 60.608 61.300 0.051 0.000 1.068 54 I CB 1.017 39.024 38.000 0.011 0.000 1.251 54 I HN 0.406 nan 8.210 nan 0.000 0.424 55 I N 7.362 127.947 120.570 0.025 0.000 2.339 55 I HA 0.434 4.659 4.170 0.091 0.000 0.290 55 I C 0.179 176.248 176.117 -0.080 0.000 0.994 55 I CA -0.558 60.741 61.300 -0.003 0.000 1.191 55 I CB 1.822 39.761 38.000 -0.103 0.000 1.343 55 I HN 0.660 nan 8.210 nan 0.000 0.458 56 A N 4.730 127.471 122.820 -0.133 0.000 2.366 56 A HA 0.207 4.582 4.320 0.091 0.000 0.322 56 A C -0.157 177.256 177.584 -0.285 0.000 1.397 56 A CA -0.414 51.474 52.037 -0.249 0.000 0.984 56 A CB -0.034 18.761 19.000 -0.342 0.000 1.149 56 A HN 0.670 nan 8.150 nan 0.000 0.540 57 D N 3.349 123.592 120.400 -0.261 0.000 2.455 57 D HA 0.226 4.921 4.640 0.091 0.000 0.234 57 D C 0.642 176.714 176.300 -0.380 0.000 1.224 57 D CA 0.146 54.004 54.000 -0.236 0.000 0.999 57 D CB 0.022 40.737 40.800 -0.142 0.000 1.072 57 D HN 0.513 nan 8.370 nan 0.000 0.514 58 L N 1.981 122.954 121.223 -0.417 0.000 2.609 58 L HA 0.181 4.576 4.340 0.091 0.000 0.230 58 L C 1.042 177.888 176.870 -0.041 0.000 1.087 58 L CA -0.302 54.222 54.840 -0.527 0.000 0.874 58 L CB -0.105 41.583 42.059 -0.619 0.000 1.114 58 L HN 0.218 nan 8.230 nan 0.000 0.488 59 K N 1.923 122.271 120.400 -0.088 0.000 3.278 59 K HA -0.162 4.212 4.320 0.091 0.000 0.270 59 K C -0.281 176.399 176.600 0.133 0.000 0.955 59 K CA 0.223 56.464 56.287 -0.077 0.000 0.723 59 K CB -1.629 30.821 32.500 -0.082 0.000 1.382 59 K HN 0.304 nan 8.250 nan 0.000 0.461 60 L N 0.289 121.570 121.223 0.097 0.000 2.578 60 L HA -0.016 4.379 4.340 0.091 0.000 0.279 60 L C 1.046 178.022 176.870 0.176 0.000 1.227 60 L CA 0.702 55.632 54.840 0.149 0.000 0.900 60 L CB 0.334 42.444 42.059 0.086 0.000 1.144 60 L HN 0.496 nan 8.230 nan 0.000 0.496 61 A N 2.516 125.431 122.820 0.157 0.000 3.165 61 A HA 0.280 4.655 4.320 0.091 0.000 0.212 61 A C -0.520 177.098 177.584 0.057 0.000 0.935 61 A CA -0.516 51.590 52.037 0.115 0.000 1.100 61 A CB 0.055 19.109 19.000 0.091 0.000 1.260 61 A HN 0.686 nan 8.150 nan 0.000 0.532 62 D N 0.096 120.533 120.400 0.061 0.000 2.621 62 D HA 0.532 5.227 4.640 0.091 0.000 0.255 62 D C 0.515 176.839 176.300 0.039 0.000 1.122 62 D CA -0.382 53.640 54.000 0.037 0.000 1.096 62 D CB 1.564 42.384 40.800 0.033 0.000 1.282 62 D HN 0.472 nan 8.370 nan 0.000 0.619 63 I N -1.829 118.758 120.570 0.029 0.000 2.938 63 I HA 0.198 4.423 4.170 0.091 0.000 0.285 63 I C -1.783 174.356 176.117 0.037 0.000 1.182 63 I CA -1.285 60.033 61.300 0.030 0.000 1.388 63 I CB 0.284 38.297 38.000 0.021 0.000 1.390 63 I HN 0.125 nan 8.210 nan 0.000 0.600 64 P HA -0.205 nan 4.420 nan 0.000 0.215 64 P C 1.187 178.511 177.300 0.040 0.000 1.163 64 P CA 1.847 64.972 63.100 0.041 0.000 0.894 64 P CB -0.038 31.685 31.700 0.037 0.000 0.791 65 N N -1.727 116.992 118.700 0.033 0.000 2.244 65 N HA -0.100 4.695 4.740 0.091 0.000 0.183 65 N C 1.434 176.963 175.510 0.033 0.000 1.016 65 N CA 1.613 54.682 53.050 0.031 0.000 0.866 65 N CB -0.804 37.697 38.487 0.024 0.000 0.980 65 N HN 0.035 nan 8.380 nan 0.000 0.430 66 T N -0.077 114.496 114.554 0.031 0.000 2.896 66 T HA 0.015 4.420 4.350 0.091 0.000 0.263 66 T C 1.526 176.254 174.700 0.046 0.000 1.050 66 T CA 0.708 62.828 62.100 0.032 0.000 1.140 66 T CB -0.258 68.624 68.868 0.022 0.000 0.877 66 T HN 0.236 nan 8.240 nan 0.000 0.457 67 N N 1.164 119.895 118.700 0.052 0.000 2.120 67 N HA -0.050 4.745 4.740 0.091 0.000 0.188 67 N C 1.871 177.418 175.510 0.062 0.000 1.024 67 N CA 0.936 54.023 53.050 0.062 0.000 0.852 67 N CB -0.268 38.257 38.487 0.064 0.000 1.003 67 N HN 0.345 nan 8.380 nan 0.000 0.424 68 R N 0.640 121.177 120.500 0.062 0.000 2.083 68 R HA -0.055 4.340 4.340 0.091 0.000 0.237 68 R C 2.065 178.406 176.300 0.068 0.000 1.137 68 R CA 1.090 57.233 56.100 0.071 0.000 0.951 68 R CB -0.401 29.934 30.300 0.060 0.000 0.851 68 R HN 0.194 nan 8.270 nan 0.000 0.434 69 L N 0.445 121.701 121.223 0.054 0.000 2.042 69 L HA -0.216 4.179 4.340 0.091 0.000 0.210 69 L C 2.501 179.403 176.870 0.053 0.000 1.076 69 L CA 1.391 56.261 54.840 0.049 0.000 0.749 69 L CB -0.352 41.730 42.059 0.039 0.000 0.893 69 L HN 0.291 nan 8.230 nan 0.000 0.432 70 I N -0.437 120.168 120.570 0.058 0.000 2.179 70 I HA -0.284 3.940 4.170 0.091 0.000 0.242 70 I C 2.812 178.930 176.117 0.001 0.000 1.088 70 I CA 1.167 62.507 61.300 0.068 0.000 1.357 70 I CB -0.503 37.570 38.000 0.122 0.000 1.051 70 I HN 0.199 nan 8.210 nan 0.000 0.409 71 A N 0.914 123.722 122.820 -0.020 0.000 1.865 71 A HA -0.293 4.082 4.320 0.091 0.000 0.217 71 A C 2.442 180.058 177.584 0.053 0.000 1.191 71 A CA 2.172 54.143 52.037 -0.109 0.000 0.623 71 A CB -0.808 18.234 19.000 0.070 0.000 0.826 71 A HN 0.379 nan 8.150 nan 0.000 0.444 72 R N -0.357 120.226 120.500 0.139 0.000 2.103 72 R HA -0.249 4.146 4.340 0.091 0.000 0.242 72 R C 2.204 178.564 176.300 0.100 0.000 1.142 72 R CA 2.251 58.440 56.100 0.149 0.000 0.960 72 R CB -0.224 30.132 30.300 0.095 0.000 0.858 72 R HN 0.417 nan 8.270 nan 0.000 0.439 73 K N -0.181 120.252 120.400 0.054 0.000 2.057 73 K HA -0.052 4.322 4.320 0.091 0.000 0.206 73 K C 1.796 178.403 176.600 0.011 0.000 1.050 73 K CA 1.563 57.872 56.287 0.037 0.000 0.935 73 K CB -0.106 32.418 32.500 0.040 0.000 0.715 73 K HN 0.099 nan 8.250 nan 0.000 0.439 74 V N 0.377 120.259 119.914 -0.052 0.000 2.379 74 V HA -0.129 4.046 4.120 0.091 0.000 0.245 74 V C 1.966 178.004 176.094 -0.093 0.000 1.044 74 V CA 1.477 63.696 62.300 -0.135 0.000 1.036 74 V CB -0.571 31.076 31.823 -0.294 0.000 0.664 74 V HN 0.159 nan 8.190 nan 0.000 0.453 75 F N 1.662 121.583 119.950 -0.047 0.000 2.113 75 F HA -0.007 4.577 4.527 0.094 0.000 0.297 75 F C 2.479 178.248 175.800 -0.051 0.000 1.103 75 F CA 1.372 59.334 58.000 -0.063 0.000 1.248 75 F CB -1.458 37.504 39.000 -0.063 0.000 0.999 75 F HN 0.198 nan 8.300 nan 0.000 0.475 76 G N -0.663 108.240 108.800 0.171 0.000 2.462 76 G HA2 -0.186 3.829 3.960 0.091 0.000 0.220 76 G HA3 -0.186 3.829 3.960 0.091 0.000 0.220 76 G C 1.750 176.679 174.900 0.049 0.000 1.121 76 G CA 0.806 45.956 45.100 0.084 0.000 0.758 76 G HN 0.465 nan 8.290 nan 0.000 0.559 77 A N -0.746 122.097 122.820 0.038 0.000 2.208 77 A HA 0.480 4.854 4.320 0.091 0.000 0.209 77 A C 1.958 179.550 177.584 0.013 0.000 1.161 77 A CA 1.410 53.456 52.037 0.016 0.000 0.782 77 A CB -0.219 18.781 19.000 0.000 0.000 0.816 77 A HN 1.529 nan 8.150 nan 0.000 0.477 78 G N -2.431 106.386 108.800 0.029 0.000 2.229 78 G HA2 0.198 4.212 3.960 0.091 0.000 0.189 78 G HA3 0.198 4.212 3.960 0.091 0.000 0.189 78 G C 0.419 175.335 174.900 0.027 0.000 1.000 78 G CA -0.009 45.103 45.100 0.020 0.000 0.663 78 G HN 1.425 nan 8.290 nan 0.000 0.493 79 A N 0.493 123.334 122.820 0.036 0.000 2.498 79 A HA 0.517 4.892 4.320 0.091 0.000 0.239 79 A C 1.072 178.729 177.584 0.122 0.000 1.068 79 A CA 1.031 53.087 52.037 0.031 0.000 0.766 79 A CB 0.274 19.222 19.000 -0.086 0.000 1.003 79 A HN 0.215 nan 8.150 nan 0.000 0.497 80 D N -0.307 120.113 120.400 0.033 0.000 2.338 80 D HA 0.122 4.817 4.640 0.091 0.000 0.208 80 D C -0.632 175.433 176.300 -0.392 0.000 0.997 80 D CA 1.421 55.295 54.000 -0.211 0.000 0.880 80 D CB 0.201 40.801 40.800 -0.333 0.000 0.980 80 D HN 0.620 nan 8.370 nan 0.000 0.509 81 Y N -0.440 119.898 120.300 0.064 0.000 2.553 81 Y HA 0.473 5.078 4.550 0.093 0.000 0.347 81 Y C -0.298 175.577 175.900 -0.041 0.000 1.019 81 Y CA -1.098 57.037 58.100 0.058 0.000 1.032 81 Y CB 2.026 40.395 38.460 -0.152 0.000 1.284 81 Y HN -0.429 nan 8.280 nan 0.000 0.466 82 V N 3.717 123.690 119.914 0.099 0.000 2.588 82 V HA 0.431 4.605 4.120 0.091 0.000 0.304 82 V C -0.347 175.719 176.094 -0.047 0.000 1.042 82 V CA -0.907 61.303 62.300 -0.150 0.000 0.877 82 V CB 1.936 33.502 31.823 -0.428 0.000 0.996 82 V HN 0.605 nan 8.190 nan 0.000 0.425 83 I N 5.494 126.004 120.570 -0.101 0.000 2.395 83 I HA 0.486 4.710 4.170 0.091 0.000 0.289 83 I C -0.119 175.940 176.117 -0.097 0.000 1.023 83 I CA -0.321 60.930 61.300 -0.083 0.000 1.350 83 I CB 1.463 39.394 38.000 -0.115 0.000 1.409 83 I HN 0.534 nan 8.210 nan 0.000 0.507 84 V N 3.089 122.962 119.914 -0.068 0.000 2.876 84 V HA 0.514 4.688 4.120 0.091 0.000 0.312 84 V C -0.251 175.799 176.094 -0.074 0.000 1.085 84 V CA -0.859 61.416 62.300 -0.042 0.000 0.945 84 V CB 1.806 33.642 31.823 0.021 0.000 1.017 84 V HN 0.550 nan 8.190 nan 0.000 0.428 85 H N 1.886 120.954 119.070 -0.004 0.000 2.607 85 H HA 0.393 5.002 4.556 0.088 0.000 0.367 85 H C 0.884 176.160 175.328 -0.085 0.000 1.181 85 H CA 0.675 56.699 56.048 -0.039 0.000 1.402 85 H CB 2.112 31.870 29.762 -0.007 0.000 1.474 85 H HN 0.918 nan 8.280 nan 0.000 0.596 86 T N 2.480 116.986 114.554 -0.081 0.000 3.031 86 T HA -0.073 4.331 4.350 0.091 0.000 0.254 86 T C 1.861 176.430 174.700 -0.219 0.000 1.060 86 T CA -0.001 61.958 62.100 -0.234 0.000 1.135 86 T CB -0.075 68.476 68.868 -0.528 0.000 0.896 86 T HN 0.360 nan 8.240 nan 0.000 0.472 87 F N 2.230 121.920 119.950 -0.433 0.000 2.147 87 F HA -0.156 4.426 4.527 0.092 0.000 0.301 87 F C 2.078 177.866 175.800 -0.019 0.000 1.084 87 F CA 0.932 58.836 58.000 -0.161 0.000 1.268 87 F CB -0.406 38.510 39.000 -0.141 0.000 1.009 87 F HN -0.048 nan 8.300 nan 0.000 0.486 88 V N -0.543 119.503 119.914 0.219 0.000 3.380 88 V HA 0.198 4.373 4.120 0.091 0.000 0.268 88 V C 0.916 177.078 176.094 0.113 0.000 1.168 88 V CA 0.761 63.154 62.300 0.155 0.000 1.156 88 V CB -1.209 30.672 31.823 0.096 0.000 0.785 88 V HN 0.577 nan 8.190 nan 0.000 0.487 89 G N -0.000 108.857 108.800 0.096 0.000 2.515 89 G HA2 -0.106 3.909 3.960 0.091 0.000 0.686 89 G HA3 -0.106 3.909 3.960 0.091 0.000 0.686 89 G C 0.079 175.017 174.900 0.063 0.000 1.274 89 G CA -0.238 44.907 45.100 0.076 0.000 0.874 89 G HN 0.077 nan 8.290 nan 0.000 0.631 90 R N 0.123 120.658 120.500 0.058 0.000 2.092 90 R HA -0.043 4.352 4.340 0.091 0.000 0.231 90 R C 2.389 178.719 176.300 0.050 0.000 1.119 90 R CA 1.982 58.114 56.100 0.054 0.000 0.970 90 R CB -0.220 30.110 30.300 0.050 0.000 0.864 90 R HN 0.733 nan 8.270 nan 0.000 0.440 91 D N 0.214 120.642 120.400 0.047 0.000 2.144 91 D HA -0.120 4.575 4.640 0.091 0.000 0.199 91 D C 1.510 177.840 176.300 0.049 0.000 0.984 91 D CA 1.281 55.308 54.000 0.044 0.000 0.834 91 D CB -0.431 40.392 40.800 0.039 0.000 0.955 91 D HN -0.051 nan 8.370 nan 0.000 0.465 92 S N -0.487 115.245 115.700 0.054 0.000 2.406 92 S HA -0.032 4.493 4.470 0.091 0.000 0.228 92 S C 2.161 176.799 174.600 0.064 0.000 1.020 92 S CA 0.587 58.822 58.200 0.059 0.000 0.965 92 S CB -0.078 63.159 63.200 0.063 0.000 0.798 92 S HN 0.197 nan 8.310 nan 0.000 0.488 93 V N 1.996 121.948 119.914 0.063 0.000 2.323 93 V HA -0.092 4.082 4.120 0.091 0.000 0.244 93 V C 2.321 178.458 176.094 0.071 0.000 1.041 93 V CA 1.223 63.563 62.300 0.067 0.000 1.025 93 V CB -0.480 31.379 31.823 0.060 0.000 0.656 93 V HN 0.451 nan 8.190 nan 0.000 0.451 94 M N 0.094 119.731 119.600 0.061 0.000 2.213 94 M HA -0.091 4.444 4.480 0.091 0.000 0.263 94 M C 2.363 178.699 176.300 0.060 0.000 1.062 94 M CA 1.921 57.255 55.300 0.057 0.000 1.105 94 M CB -1.453 31.174 32.600 0.046 0.000 1.385 94 M HN 0.412 nan 8.290 nan 0.000 0.417 95 A N -0.222 122.635 122.820 0.063 0.000 1.972 95 A HA -0.048 4.327 4.320 0.091 0.000 0.219 95 A C 2.405 180.045 177.584 0.092 0.000 1.169 95 A CA 1.561 53.637 52.037 0.066 0.000 0.635 95 A CB -0.655 18.381 19.000 0.060 0.000 0.810 95 A HN 0.323 nan 8.150 nan 0.000 0.446 96 V N -0.354 119.628 119.914 0.112 0.000 2.500 96 V HA -0.113 4.062 4.120 0.091 0.000 0.243 96 V C 2.380 178.607 176.094 0.221 0.000 1.039 96 V CA 1.835 64.245 62.300 0.183 0.000 1.053 96 V CB -0.525 31.388 31.823 0.151 0.000 0.695 96 V HN 0.618 nan 8.190 nan 0.000 0.463 97 K N 0.573 121.056 120.400 0.138 0.000 2.147 97 K HA -0.250 4.125 4.320 0.091 0.000 0.205 97 K C 2.145 178.757 176.600 0.021 0.000 1.049 97 K CA 1.745 58.086 56.287 0.090 0.000 0.936 97 K CB -0.085 32.460 32.500 0.075 0.000 0.722 97 K HN 0.598 nan 8.250 nan 0.000 0.446 98 E N 0.518 120.736 120.200 0.030 0.000 2.265 98 E HA -0.169 4.236 4.350 0.091 0.000 0.196 98 E C 1.454 178.025 176.600 -0.048 0.000 0.996 98 E CA 0.783 57.181 56.400 -0.003 0.000 0.832 98 E CB 0.110 29.821 29.700 0.018 0.000 0.756 98 E HN 0.390 nan 8.360 nan 0.000 0.491 99 L N -0.734 120.456 121.223 -0.054 0.000 2.638 99 L HA 0.385 4.780 4.340 0.091 0.000 0.232 99 L C 1.024 177.515 176.870 -0.633 0.000 1.099 99 L CA 0.195 54.937 54.840 -0.164 0.000 0.883 99 L CB 0.981 43.076 42.059 0.059 0.000 1.136 99 L HN 0.128 nan 8.230 nan 0.000 0.492 100 G N -0.954 107.402 108.800 -0.740 0.000 2.430 100 G HA2 0.218 4.233 3.960 0.091 0.000 0.300 100 G HA3 0.218 4.233 3.960 0.091 0.000 0.300 100 G C -1.529 173.102 174.900 -0.448 0.000 1.330 100 G CA -0.699 43.683 45.100 -1.196 0.000 0.813 100 G HN -0.237 nan 8.290 nan 0.000 0.487 101 E N -0.034 119.965 120.200 -0.335 0.000 2.373 101 E HA 0.413 4.818 4.350 0.091 0.000 0.267 101 E C 0.268 177.002 176.600 0.223 0.000 1.032 101 E CA 0.068 56.436 56.400 -0.054 0.000 0.889 101 E CB 1.417 30.939 29.700 -0.297 0.000 0.984 101 E HN 0.635 nan 8.360 nan 0.000 0.425 102 I N -1.237 119.490 120.570 0.260 0.000 2.892 102 I HA 0.582 4.807 4.170 0.091 0.000 0.306 102 I C -0.391 175.883 176.117 0.262 0.000 1.078 102 I CA -1.171 60.282 61.300 0.255 0.000 1.032 102 I CB 1.773 39.884 38.000 0.186 0.000 1.229 102 I HN 0.241 nan 8.210 nan 0.000 0.435 103 I N 3.757 124.431 120.570 0.174 0.000 2.447 103 I HA 0.411 4.636 4.170 0.091 0.000 0.287 103 I C -0.590 175.562 176.117 0.058 0.000 1.023 103 I CA -0.445 60.935 61.300 0.133 0.000 1.083 103 I CB 2.031 40.081 38.000 0.083 0.000 1.245 103 I HN 0.513 nan 8.210 nan 0.000 0.434 104 M N 5.582 125.214 119.600 0.053 0.000 2.318 104 M HA 0.412 4.947 4.480 0.091 0.000 0.347 104 M C -0.554 175.742 176.300 -0.007 0.000 1.175 104 M CA -0.844 54.465 55.300 0.015 0.000 1.075 104 M CB 2.010 34.630 32.600 0.033 0.000 1.614 104 M HN 0.190 nan 8.290 nan 0.000 0.456 105 V N 3.914 123.792 119.914 -0.060 0.000 2.389 105 V HA 0.104 4.278 4.120 0.091 0.000 0.264 105 V C 0.741 176.841 176.094 0.011 0.000 1.049 105 V CA -0.183 62.088 62.300 -0.048 0.000 0.932 105 V CB 0.901 32.611 31.823 -0.188 0.000 1.011 105 V HN 0.864 nan 8.190 nan 0.000 0.475 106 V N 1.635 121.617 119.914 0.113 0.000 3.645 106 V HA 0.499 4.674 4.120 0.091 0.000 0.275 106 V C 0.322 176.630 176.094 0.357 0.000 1.356 106 V CA 0.402 62.856 62.300 0.258 0.000 1.051 106 V CB 0.175 32.148 31.823 0.251 0.000 0.828 106 V HN 0.818 nan 8.190 nan 0.000 0.441 107 E N 0.067 120.417 120.200 0.250 0.000 2.380 107 E HA 0.628 5.033 4.350 0.091 0.000 0.281 107 E C -1.633 175.085 176.600 0.196 0.000 0.999 107 E CA -0.748 55.790 56.400 0.230 0.000 0.800 107 E CB 2.213 32.015 29.700 0.170 0.000 1.228 107 E HN 0.309 nan 8.360 nan 0.000 0.436 108 M N 1.425 121.145 119.600 0.200 0.000 2.658 108 M HA 0.297 4.832 4.480 0.091 0.000 0.295 108 M C 0.364 176.766 176.300 0.171 0.000 1.248 108 M CA -0.778 54.657 55.300 0.226 0.000 0.843 108 M CB 2.148 34.974 32.600 0.377 0.000 1.749 108 M HN 0.614 nan 8.290 nan 0.000 0.464 109 S N -1.315 114.513 115.700 0.213 0.000 2.539 109 S HA 0.111 4.636 4.470 0.091 0.000 0.221 109 S C 0.293 174.978 174.600 0.142 0.000 0.987 109 S CA -0.489 57.792 58.200 0.135 0.000 0.929 109 S CB -0.325 62.939 63.200 0.106 0.000 0.832 109 S HN 0.772 nan 8.310 nan 0.000 0.492 110 H N 0.445 119.548 119.070 0.055 0.000 2.505 110 H HA 0.465 5.081 4.556 0.099 0.000 0.355 110 H C -2.389 172.963 175.328 0.039 0.000 1.179 110 H CA -1.872 54.204 56.048 0.046 0.000 1.343 110 H CB -0.305 29.489 29.762 0.053 0.000 1.501 110 H HN -0.092 nan 8.280 nan 0.000 0.569 111 P HA -0.136 nan 4.420 nan 0.000 0.216 111 P C 1.708 178.890 177.300 -0.197 0.000 1.154 111 P CA 2.432 65.479 63.100 -0.087 0.000 0.865 111 P CB -0.353 31.343 31.700 -0.006 0.000 0.789 112 G N -0.320 108.342 108.800 -0.231 0.000 2.470 112 G HA2 -0.203 3.811 3.960 0.091 0.000 0.220 112 G HA3 -0.203 3.811 3.960 0.091 0.000 0.220 112 G C 1.593 176.283 174.900 -0.350 0.000 1.121 112 G CA 0.723 45.709 45.100 -0.190 0.000 0.766 112 G HN 0.345 nan 8.290 nan 0.000 0.553 113 A N 0.822 123.163 122.820 -0.798 0.000 1.972 113 A HA 0.054 4.429 4.320 0.091 0.000 0.219 113 A C 2.180 179.692 177.584 -0.121 0.000 1.169 113 A CA 1.011 52.832 52.037 -0.360 0.000 0.635 113 A CB -0.220 18.601 19.000 -0.299 0.000 0.810 113 A HN 0.296 nan 8.150 nan 0.000 0.446 114 L N 0.085 121.214 121.223 -0.158 0.000 2.362 114 L HA -0.108 4.287 4.340 0.091 0.000 0.219 114 L C 2.104 178.887 176.870 -0.144 0.000 1.134 114 L CA 1.391 56.165 54.840 -0.111 0.000 0.807 114 L CB -1.639 40.354 42.059 -0.110 0.000 0.927 114 L HN 0.576 nan 8.230 nan 0.000 0.447 115 E N -0.630 119.450 120.200 -0.201 0.000 2.046 115 E HA -0.122 4.283 4.350 0.091 0.000 0.190 115 E C 1.539 177.750 176.600 -0.648 0.000 0.982 115 E CA 1.303 57.427 56.400 -0.460 0.000 0.800 115 E CB 0.039 29.437 29.700 -0.504 0.000 0.756 115 E HN 0.442 nan 8.360 nan 0.000 0.449 116 F N -1.139 118.878 119.950 0.111 0.000 2.675 116 F HA 0.239 4.819 4.527 0.088 0.000 0.315 116 F C 1.884 177.906 175.800 0.371 0.000 0.888 116 F CA -0.358 57.780 58.000 0.231 0.000 1.100 116 F CB 0.244 39.409 39.000 0.276 0.000 0.908 116 F HN -0.155 nan 8.300 nan 0.000 0.657 117 I N 0.864 121.776 120.570 0.570 0.000 2.110 117 I HA -0.263 3.962 4.170 0.091 0.000 0.236 117 I C 1.833 178.171 176.117 0.368 0.000 1.068 117 I CA 1.432 63.107 61.300 0.624 0.000 1.333 117 I CB -0.439 37.870 38.000 0.516 0.000 1.054 117 I HN 0.105 nan 8.210 nan 0.000 0.402 118 N N 0.698 119.522 118.700 0.205 0.000 2.205 118 N HA -0.133 4.662 4.740 0.091 0.000 0.186 118 N C -0.939 174.586 175.510 0.026 0.000 1.015 118 N CA 1.326 54.436 53.050 0.100 0.000 0.862 118 N CB -1.545 36.962 38.487 0.032 0.000 0.986 118 N HN 0.277 nan 8.380 nan 0.000 0.429 119 P HA -0.002 nan 4.420 nan 0.000 0.226 119 P C 0.821 178.060 177.300 -0.101 0.000 1.153 119 P CA 0.836 63.916 63.100 -0.034 0.000 0.777 119 P CB 0.151 31.842 31.700 -0.015 0.000 0.794 120 L N -2.505 118.607 121.223 -0.186 0.000 2.640 120 L HA 0.103 4.498 4.340 0.091 0.000 0.230 120 L C 1.815 178.291 176.870 -0.658 0.000 1.123 120 L CA 0.278 54.789 54.840 -0.549 0.000 0.900 120 L CB -0.686 40.771 42.059 -1.004 0.000 1.146 120 L HN -0.085 nan 8.230 nan 0.000 0.484 121 T N -0.244 114.195 114.554 -0.191 0.000 2.699 121 T HA -0.223 4.181 4.350 0.091 0.000 0.268 121 T C 1.323 176.044 174.700 0.036 0.000 1.036 121 T CA 1.879 64.007 62.100 0.046 0.000 1.147 121 T CB -0.134 68.816 68.868 0.135 0.000 0.862 121 T HN 0.322 nan 8.240 nan 0.000 0.446 122 D N 0.625 121.032 120.400 0.011 0.000 2.149 122 D HA -0.050 4.645 4.640 0.091 0.000 0.198 122 D C 2.394 178.677 176.300 -0.028 0.000 0.990 122 D CA 0.974 54.996 54.000 0.037 0.000 0.839 122 D CB -0.212 40.611 40.800 0.038 0.000 0.948 122 D HN 0.372 nan 8.370 nan 0.000 0.460 123 R N -0.521 119.889 120.500 -0.151 0.000 2.090 123 R HA -0.032 4.362 4.340 0.091 0.000 0.228 123 R C 2.175 178.459 176.300 -0.028 0.000 1.110 123 R CA 0.573 56.581 56.100 -0.153 0.000 0.973 123 R CB -0.230 29.899 30.300 -0.284 0.000 0.869 123 R HN 0.170 nan 8.270 nan 0.000 0.440 124 F N 0.951 120.906 119.950 0.008 0.000 2.234 124 F HA -0.058 4.524 4.527 0.091 0.000 0.299 124 F C 2.124 177.946 175.800 0.037 0.000 1.087 124 F CA 0.421 58.434 58.000 0.022 0.000 1.340 124 F CB -0.558 38.471 39.000 0.050 0.000 1.031 124 F HN -0.065 nan 8.300 nan 0.000 0.500 125 I N -0.248 120.449 120.570 0.212 0.000 2.226 125 I HA -0.220 4.004 4.170 0.091 0.000 0.245 125 I C 2.286 178.458 176.117 0.091 0.000 1.100 125 I CA 1.110 62.491 61.300 0.134 0.000 1.374 125 I CB -0.343 37.714 38.000 0.095 0.000 1.057 125 I HN 0.009 nan 8.210 nan 0.000 0.413 126 E N 0.482 120.725 120.200 0.072 0.000 2.106 126 E HA -0.132 4.272 4.350 0.091 0.000 0.192 126 E C 2.425 179.064 176.600 0.064 0.000 0.984 126 E CA 0.981 57.410 56.400 0.048 0.000 0.806 126 E CB -0.391 29.325 29.700 0.025 0.000 0.750 126 E HN 0.328 nan 8.360 nan 0.000 0.458 127 V N 1.600 121.573 119.914 0.100 0.000 2.358 127 V HA -0.229 3.946 4.120 0.091 0.000 0.246 127 V C 2.441 178.586 176.094 0.084 0.000 1.047 127 V CA 1.741 64.100 62.300 0.100 0.000 1.035 127 V CB -0.869 31.042 31.823 0.146 0.000 0.658 127 V HN 0.242 nan 8.190 nan 0.000 0.452 128 A N 0.426 123.303 122.820 0.095 0.000 1.940 128 A HA -0.242 4.133 4.320 0.091 0.000 0.219 128 A C 2.053 179.670 177.584 0.054 0.000 1.176 128 A CA 2.067 54.149 52.037 0.075 0.000 0.631 128 A CB -0.687 18.361 19.000 0.080 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 N N -0.034 118.695 118.700 0.047 0.000 2.166 129 N HA -0.135 4.660 4.740 0.091 0.000 0.186 129 N C 1.639 177.167 175.510 0.030 0.000 1.019 129 N CA 1.564 54.632 53.050 0.031 0.000 0.856 129 N CB -0.351 38.149 38.487 0.022 0.000 0.993 129 N HN 0.686 nan 8.380 nan 0.000 0.426 130 E N 0.147 120.368 120.200 0.035 0.000 2.107 130 E HA 0.041 4.446 4.350 0.091 0.000 0.191 130 E C 1.853 178.474 176.600 0.036 0.000 0.982 130 E CA 0.448 56.867 56.400 0.032 0.000 0.809 130 E CB 0.083 29.804 29.700 0.034 0.000 0.756 130 E HN 0.326 nan 8.360 nan 0.000 0.459 131 I N 0.869 121.465 120.570 0.044 0.000 2.617 131 I HA -0.124 4.101 4.170 0.091 0.000 0.256 131 I C -0.063 176.084 176.117 0.049 0.000 1.167 131 I CA 0.499 61.828 61.300 0.048 0.000 1.469 131 I CB -0.052 37.982 38.000 0.056 0.000 1.098 131 I HN 0.055 nan 8.210 nan 0.000 0.436 132 E N 0.811 121.039 120.200 0.046 0.000 2.252 132 E HA -0.165 4.240 4.350 0.091 0.000 0.199 132 E C -2.135 174.505 176.600 0.066 0.000 1.352 132 E CA -0.355 56.072 56.400 0.045 0.000 0.682 132 E CB -1.397 28.325 29.700 0.037 0.000 1.142 132 E HN 0.393 nan 8.360 nan 0.000 0.367 133 P HA -0.034 nan 4.420 nan 0.000 0.275 133 P C 0.521 177.915 177.300 0.157 0.000 1.266 133 P CA -0.356 62.822 63.100 0.129 0.000 0.793 133 P CB 0.442 32.217 31.700 0.124 0.000 1.074 134 F N 0.369 120.377 119.950 0.097 0.000 2.171 134 F HA 0.071 4.651 4.527 0.089 0.000 0.300 134 F C 0.889 176.735 175.800 0.078 0.000 1.090 134 F CA 2.065 60.136 58.000 0.118 0.000 1.293 134 F CB -0.324 38.812 39.000 0.227 0.000 1.013 134 F HN 0.531 nan 8.300 nan 0.000 0.486 135 G N -0.900 107.956 108.800 0.094 0.000 2.488 135 G HA2 0.470 4.485 3.960 0.091 0.000 0.301 135 G HA3 0.470 4.485 3.960 0.091 0.000 0.301 135 G C -1.978 172.952 174.900 0.050 0.000 1.339 135 G CA -0.210 44.868 45.100 -0.038 0.000 0.803 135 G HN 0.640 nan 8.290 nan 0.000 0.482 136 V N -2.061 117.870 119.914 0.029 0.000 3.007 136 V HA 0.797 4.972 4.120 0.091 0.000 0.311 136 V C -0.563 175.557 176.094 0.044 0.000 1.120 136 V CA -1.279 61.049 62.300 0.046 0.000 0.980 136 V CB 1.880 33.738 31.823 0.057 0.000 1.033 136 V HN 0.762 nan 8.190 nan 0.000 0.429 137 I N 2.643 123.239 120.570 0.043 0.000 2.472 137 I HA 0.742 4.967 4.170 0.091 0.000 0.290 137 I C 0.488 176.645 176.117 0.067 0.000 1.016 137 I CA -0.064 61.262 61.300 0.043 0.000 1.348 137 I CB 1.362 39.377 38.000 0.026 0.000 1.417 137 I HN 1.091 nan 8.210 nan 0.000 0.521 138 A N 8.788 131.649 122.820 0.069 0.000 2.499 138 A HA 0.596 4.970 4.320 0.091 0.000 0.280 138 A C -2.550 175.076 177.584 0.071 0.000 1.135 138 A CA -1.283 50.801 52.037 0.079 0.000 0.744 138 A CB 0.963 20.011 19.000 0.081 0.000 1.213 138 A HN 0.465 nan 8.150 nan 0.000 0.434 139 P HA 0.012 nan 4.420 nan 0.000 0.260 139 P C 0.779 178.111 177.300 0.053 0.000 1.172 139 P CA 0.774 63.913 63.100 0.064 0.000 0.760 139 P CB 0.821 32.563 31.700 0.070 0.000 0.773 140 G N 2.173 111.001 108.800 0.047 0.000 3.434 140 G HA2 -0.010 4.005 3.960 0.091 0.000 0.258 140 G HA3 -0.010 4.005 3.960 0.091 0.000 0.258 140 G C 1.218 176.136 174.900 0.030 0.000 1.128 140 G CA 0.278 45.401 45.100 0.039 0.000 0.792 140 G HN 0.540 nan 8.290 nan 0.000 0.539 141 T N -1.762 112.810 114.554 0.030 0.000 2.803 141 T HA -0.040 4.365 4.350 0.091 0.000 0.269 141 T C 1.278 175.988 174.700 0.017 0.000 1.052 141 T CA 0.592 62.706 62.100 0.023 0.000 1.136 141 T CB 0.205 69.088 68.868 0.025 0.000 0.864 141 T HN 0.218 nan 8.240 nan 0.000 0.467 142 R N 1.764 122.275 120.500 0.018 0.000 2.412 142 R HA 0.305 4.700 4.340 0.091 0.000 0.304 142 R C -1.953 174.359 176.300 0.021 0.000 1.066 142 R CA -2.312 53.796 56.100 0.014 0.000 0.923 142 R CB 1.628 31.932 30.300 0.006 0.000 1.156 142 R HN 0.060 nan 8.270 nan 0.000 0.513 143 P HA -0.269 nan 4.420 nan 0.000 0.217 143 P C 0.330 177.652 177.300 0.036 0.000 1.148 143 P CA 1.522 64.638 63.100 0.025 0.000 0.834 143 P CB 0.363 32.073 31.700 0.017 0.000 0.783 144 E N -0.002 120.218 120.200 0.033 0.000 2.130 144 E HA -0.209 4.196 4.350 0.091 0.000 0.196 144 E C 2.127 178.774 176.600 0.078 0.000 0.998 144 E CA 0.960 57.388 56.400 0.047 0.000 0.806 144 E CB -0.646 29.070 29.700 0.028 0.000 0.738 144 E HN 0.073 nan 8.360 nan 0.000 0.459 145 R N 0.526 121.059 120.500 0.056 0.000 2.115 145 R HA 0.084 4.478 4.340 0.091 0.000 0.226 145 R C 2.370 178.747 176.300 0.128 0.000 1.100 145 R CA 0.930 57.076 56.100 0.076 0.000 0.980 145 R CB -0.589 29.726 30.300 0.026 0.000 0.875 145 R HN 0.376 nan 8.270 nan 0.000 0.445 146 I N -0.078 120.545 120.570 0.089 0.000 2.226 146 I HA -0.172 4.053 4.170 0.091 0.000 0.245 146 I C 2.361 178.529 176.117 0.084 0.000 1.100 146 I CA 1.590 62.938 61.300 0.080 0.000 1.374 146 I CB -0.573 37.459 38.000 0.052 0.000 1.057 146 I HN 0.222 nan 8.210 nan 0.000 0.413 147 G N -0.360 108.490 108.800 0.083 0.000 2.408 147 G HA2 -0.309 3.706 3.960 0.091 0.000 0.217 147 G HA3 -0.309 3.706 3.960 0.091 0.000 0.217 147 G C 1.614 176.563 174.900 0.083 0.000 1.150 147 G CA 0.459 45.599 45.100 0.066 0.000 0.776 147 G HN 0.354 nan 8.290 nan 0.000 0.542 148 Y N 1.199 121.505 120.300 0.010 0.000 2.128 148 Y HA -0.130 4.475 4.550 0.092 0.000 0.284 148 Y C 2.550 178.458 175.900 0.014 0.000 1.154 148 Y CA 1.638 59.744 58.100 0.010 0.000 1.149 148 Y CB -0.118 38.350 38.460 0.013 0.000 0.976 148 Y HN 0.179 nan 8.280 nan 0.000 0.505 149 I N -0.333 120.348 120.570 0.185 0.000 2.252 149 I HA -0.250 3.975 4.170 0.091 0.000 0.245 149 I C 2.498 178.616 176.117 0.003 0.000 1.102 149 I CA 1.275 62.635 61.300 0.100 0.000 1.385 149 I CB -0.386 37.703 38.000 0.149 0.000 1.064 149 I HN 0.105 nan 8.210 nan 0.000 0.414 150 R N 1.634 122.142 120.500 0.013 0.000 2.105 150 R HA -0.204 4.191 4.340 0.091 0.000 0.239 150 R C 1.584 177.857 176.300 -0.044 0.000 1.135 150 R CA 1.821 57.914 56.100 -0.011 0.000 0.967 150 R CB -0.877 29.422 30.300 -0.001 0.000 0.861 150 R HN 0.297 nan 8.270 nan 0.000 0.442 151 D N -0.216 120.137 120.400 -0.078 0.000 2.219 151 D HA -0.097 4.598 4.640 0.091 0.000 0.205 151 D C 1.562 177.788 176.300 -0.124 0.000 0.970 151 D CA 1.125 55.061 54.000 -0.105 0.000 0.851 151 D CB -0.020 40.693 40.800 -0.145 0.000 0.943 151 D HN 0.354 nan 8.370 nan 0.000 0.488 152 R N -0.641 119.768 120.500 -0.152 0.000 2.308 152 R HA 0.186 4.580 4.340 0.091 0.000 0.202 152 R C 0.336 176.599 176.300 -0.061 0.000 0.898 152 R CA -0.366 55.657 56.100 -0.128 0.000 1.046 152 R CB 0.532 30.717 30.300 -0.192 0.000 1.026 152 R HN 0.027 nan 8.270 nan 0.000 0.512 153 L N 1.863 123.062 121.223 -0.041 0.000 2.312 153 L HA 0.211 4.606 4.340 0.091 0.000 0.281 153 L C -0.017 176.841 176.870 -0.020 0.000 1.070 153 L CA -0.339 54.492 54.840 -0.016 0.000 0.805 153 L CB 1.016 43.074 42.059 -0.001 0.000 1.174 153 L HN -0.187 nan 8.230 nan 0.000 0.434 154 K N 3.485 123.877 120.400 -0.013 0.000 2.489 154 K HA 0.018 4.393 4.320 0.091 0.000 0.278 154 K C -0.268 176.320 176.600 -0.021 0.000 1.000 154 K CA -0.281 55.998 56.287 -0.014 0.000 1.012 154 K CB 0.410 32.907 32.500 -0.006 0.000 0.903 154 K HN 0.548 nan 8.250 nan 0.000 0.485 155 E N 1.707 121.894 120.200 -0.022 0.000 2.413 155 E HA -0.002 4.403 4.350 0.091 0.000 0.263 155 E C 0.950 177.533 176.600 -0.028 0.000 1.015 155 E CA 1.174 57.559 56.400 -0.026 0.000 0.916 155 E CB 1.016 30.703 29.700 -0.022 0.000 0.947 155 E HN 0.938 nan 8.360 nan 0.000 0.440 156 G N 2.677 111.452 108.800 -0.041 0.000 2.259 156 G HA2 -0.249 3.766 3.960 0.091 0.000 0.217 156 G HA3 -0.249 3.766 3.960 0.091 0.000 0.217 156 G C 0.340 175.190 174.900 -0.083 0.000 1.001 156 G CA -0.157 44.916 45.100 -0.046 0.000 0.627 156 G HN 0.453 nan 8.290 nan 0.000 0.501 157 I N 2.626 123.149 120.570 -0.079 0.000 2.315 157 I HA 0.328 4.553 4.170 0.091 0.000 0.291 157 I C 0.360 176.394 176.117 -0.138 0.000 1.006 157 I CA -0.919 60.316 61.300 -0.110 0.000 1.265 157 I CB 1.204 39.175 38.000 -0.048 0.000 1.387 157 I HN -0.106 nan 8.210 nan 0.000 0.475 158 K N 6.750 126.992 120.400 -0.263 0.000 2.138 158 K HA 0.532 4.906 4.320 0.091 0.000 0.251 158 K C -0.395 176.162 176.600 -0.073 0.000 1.015 158 K CA -0.352 55.819 56.287 -0.194 0.000 0.917 158 K CB 1.404 33.695 32.500 -0.349 0.000 1.021 158 K HN 0.508 nan 8.250 nan 0.000 0.485 159 I N 2.478 123.059 120.570 0.020 0.000 2.436 159 I HA 0.207 4.432 4.170 0.091 0.000 0.289 159 I C -0.972 175.219 176.117 0.124 0.000 1.010 159 I CA -1.013 60.319 61.300 0.052 0.000 1.098 159 I CB 1.232 39.257 38.000 0.041 0.000 1.266 159 I HN 0.156 nan 8.210 nan 0.000 0.434 160 L N 6.448 127.734 121.223 0.105 0.000 2.313 160 L HA 0.729 5.124 4.340 0.091 0.000 0.283 160 L C -0.033 176.887 176.870 0.084 0.000 1.013 160 L CA -0.262 54.654 54.840 0.127 0.000 0.816 160 L CB 1.802 43.888 42.059 0.044 0.000 1.236 160 L HN 0.616 nan 8.230 nan 0.000 0.419 161 A N 5.134 128.008 122.820 0.089 0.000 2.311 161 A HA 0.900 5.275 4.320 0.091 0.000 0.306 161 A C -2.640 174.978 177.584 0.057 0.000 1.189 161 A CA -1.363 50.713 52.037 0.066 0.000 0.791 161 A CB 0.805 19.840 19.000 0.059 0.000 1.172 161 A HN 0.403 nan 8.150 nan 0.000 0.481 162 P HA 0.468 nan 4.420 nan 0.000 0.287 162 P C 0.589 177.914 177.300 0.042 0.000 1.296 162 P CA 0.553 63.680 63.100 0.045 0.000 0.811 162 P CB 0.949 32.675 31.700 0.044 0.000 1.211 163 G N -0.148 108.674 108.800 0.037 0.000 2.272 163 G HA2 -0.173 3.842 3.960 0.091 0.000 0.280 163 G HA3 -0.173 3.842 3.960 0.091 0.000 0.280 163 G C -0.037 174.877 174.900 0.023 0.000 1.067 163 G CA -0.420 44.699 45.100 0.032 0.000 0.902 163 G HN 0.389 nan 8.290 nan 0.000 0.500 164 I N 1.194 121.774 120.570 0.017 0.000 2.395 164 I HA 0.394 4.619 4.170 0.091 0.000 0.289 164 I C 1.540 177.657 176.117 0.001 0.000 1.023 164 I CA -0.236 61.070 61.300 0.011 0.000 1.350 164 I CB 0.471 38.477 38.000 0.010 0.000 1.409 164 I HN 0.232 nan 8.210 nan 0.000 0.507 165 G N 4.173 112.973 108.800 0.000 0.000 2.554 165 G HA2 0.256 4.271 3.960 0.091 0.000 0.238 165 G HA3 0.256 4.271 3.960 0.091 0.000 0.238 165 G C 0.832 175.724 174.900 -0.013 0.000 1.259 165 G CA 0.141 45.238 45.100 -0.005 0.000 0.843 165 G HN 0.830 nan 8.290 nan 0.000 0.582 166 A N 0.902 123.712 122.820 -0.017 0.000 2.119 166 A HA 0.148 4.523 4.320 0.091 0.000 0.216 166 A C 1.419 178.990 177.584 -0.020 0.000 1.152 166 A CA 0.618 52.641 52.037 -0.024 0.000 0.708 166 A CB -0.143 18.840 19.000 -0.028 0.000 0.805 166 A HN 0.651 nan 8.150 nan 0.000 0.460 167 Q N 0.049 119.840 119.800 -0.015 0.000 2.364 167 Q HA 0.421 4.816 4.340 0.091 0.000 0.267 167 Q C 0.649 176.640 176.000 -0.014 0.000 0.999 167 Q CA 0.641 56.436 55.803 -0.013 0.000 0.886 167 Q CB 0.512 29.244 28.738 -0.010 0.000 1.243 167 Q HN 0.400 nan 8.270 nan 0.000 0.415 168 G N 0.575 109.366 108.800 -0.015 0.000 2.313 168 G HA2 0.353 4.368 3.960 0.091 0.000 0.250 168 G HA3 0.353 4.368 3.960 0.091 0.000 0.250 168 G C 0.807 175.699 174.900 -0.014 0.000 1.281 168 G CA 0.158 45.249 45.100 -0.016 0.000 0.917 168 G HN 0.833 nan 8.290 nan 0.000 0.501 169 G N 2.421 111.212 108.800 -0.015 0.000 2.307 169 G HA2 -0.246 3.769 3.960 0.091 0.000 0.210 169 G HA3 -0.246 3.769 3.960 0.091 0.000 0.210 169 G C 1.443 176.336 174.900 -0.012 0.000 1.005 169 G CA 0.583 45.674 45.100 -0.014 0.000 0.634 169 G HN 0.596 nan 8.290 nan 0.000 0.496 170 K N 1.040 121.434 120.400 -0.010 0.000 2.032 170 K HA 0.069 4.444 4.320 0.091 0.000 0.209 170 K C 2.885 179.482 176.600 -0.006 0.000 1.048 170 K CA 1.887 58.170 56.287 -0.007 0.000 0.927 170 K CB -0.742 31.755 32.500 -0.006 0.000 0.712 170 K HN 0.735 nan 8.250 nan 0.000 0.441 171 A N 1.691 124.506 122.820 -0.009 0.000 1.902 171 A HA -0.219 4.156 4.320 0.091 0.000 0.217 171 A C 2.200 179.774 177.584 -0.016 0.000 1.181 171 A CA 2.131 54.163 52.037 -0.008 0.000 0.623 171 A CB -0.347 18.647 19.000 -0.009 0.000 0.818 171 A HN 0.243 nan 8.150 nan 0.000 0.443 172 K N 0.276 120.663 120.400 -0.021 0.000 2.057 172 K HA -0.128 4.246 4.320 0.091 0.000 0.206 172 K C 1.350 177.937 176.600 -0.022 0.000 1.050 172 K CA 1.868 58.138 56.287 -0.028 0.000 0.935 172 K CB -0.318 32.165 32.500 -0.029 0.000 0.715 172 K HN 0.415 nan 8.250 nan 0.000 0.439 173 D N 0.129 120.521 120.400 -0.014 0.000 2.144 173 D HA -0.103 4.592 4.640 0.091 0.000 0.200 173 D C 1.725 178.022 176.300 -0.004 0.000 0.978 173 D CA 1.399 55.394 54.000 -0.009 0.000 0.833 173 D CB -0.171 40.626 40.800 -0.005 0.000 0.961 173 D HN 0.360 nan 8.370 nan 0.000 0.470 174 A N 0.735 123.554 122.820 -0.002 0.000 1.933 174 A HA -0.116 4.259 4.320 0.091 0.000 0.218 174 A C 2.533 180.117 177.584 -0.000 0.000 1.175 174 A CA 1.026 53.067 52.037 0.006 0.000 0.628 174 A CB -0.624 18.384 19.000 0.012 0.000 0.814 174 A HN 0.138 nan 8.150 nan 0.000 0.444 175 V N -0.106 119.800 119.914 -0.014 0.000 2.358 175 V HA -0.202 3.973 4.120 0.091 0.000 0.246 175 V C 2.517 178.595 176.094 -0.028 0.000 1.047 175 V CA 2.327 64.610 62.300 -0.029 0.000 1.035 175 V CB -0.571 31.223 31.823 -0.049 0.000 0.658 175 V HN 0.552 nan 8.190 nan 0.000 0.452 176 K N 0.931 121.317 120.400 -0.023 0.000 2.097 176 K HA -0.045 4.329 4.320 0.091 0.000 0.206 176 K C 2.025 178.618 176.600 -0.011 0.000 1.049 176 K CA 1.441 57.716 56.287 -0.020 0.000 0.933 176 K CB -0.589 31.901 32.500 -0.017 0.000 0.717 176 K HN 0.424 nan 8.250 nan 0.000 0.442 177 A N -0.987 121.831 122.820 -0.003 0.000 2.121 177 A HA 0.125 4.500 4.320 0.091 0.000 0.218 177 A C 1.474 179.063 177.584 0.008 0.000 1.154 177 A CA 1.413 53.454 52.037 0.007 0.000 0.679 177 A CB -0.348 18.662 19.000 0.017 0.000 0.795 177 A HN 0.490 nan 8.150 nan 0.000 0.458 178 G N -3.186 105.613 108.800 -0.001 0.000 2.370 178 G HA2 0.283 4.298 3.960 0.091 0.000 0.174 178 G HA3 0.283 4.298 3.960 0.091 0.000 0.174 178 G C 0.200 175.099 174.900 -0.001 0.000 1.002 178 G CA -0.013 45.085 45.100 -0.003 0.000 0.730 178 G HN 1.314 nan 8.290 nan 0.000 0.497 179 A N 0.582 123.404 122.820 0.003 0.000 2.362 179 A HA 0.594 4.969 4.320 0.091 0.000 0.276 179 A C 0.968 178.542 177.584 -0.018 0.000 1.153 179 A CA 0.497 52.544 52.037 0.017 0.000 0.813 179 A CB 0.329 19.347 19.000 0.030 0.000 1.081 179 A HN 0.197 nan 8.150 nan 0.000 0.507 180 D N 0.493 120.889 120.400 -0.007 0.000 2.249 180 D HA 0.032 4.726 4.640 0.091 0.000 0.205 180 D C -0.678 175.414 176.300 -0.346 0.000 0.962 180 D CA 1.620 55.527 54.000 -0.154 0.000 0.860 180 D CB 0.194 40.928 40.800 -0.110 0.000 0.955 180 D HN 0.655 nan 8.370 nan 0.000 0.505 181 Y N 0.103 120.405 120.300 0.003 0.000 2.457 181 Y HA 0.372 4.976 4.550 0.090 0.000 0.343 181 Y C 0.014 175.923 175.900 0.014 0.000 0.994 181 Y CA -1.229 56.881 58.100 0.017 0.000 1.031 181 Y CB 1.652 40.127 38.460 0.026 0.000 1.246 181 Y HN -0.217 nan 8.280 nan 0.000 0.449 182 I N 1.304 121.966 120.570 0.154 0.000 2.404 182 I HA 0.650 4.875 4.170 0.091 0.000 0.293 182 I C -0.975 175.204 176.117 0.103 0.000 0.992 182 I CA -0.790 60.569 61.300 0.098 0.000 1.149 182 I CB 1.652 39.684 38.000 0.054 0.000 1.315 182 I HN 0.464 nan 8.210 nan 0.000 0.446 183 I N 6.619 127.236 120.570 0.078 0.000 2.304 183 I HA 0.396 4.621 4.170 0.091 0.000 0.291 183 I C -0.527 175.618 176.117 0.047 0.000 1.018 183 I CA -0.717 60.620 61.300 0.062 0.000 1.260 183 I CB 1.518 39.545 38.000 0.046 0.000 1.390 183 I HN 0.388 nan 8.210 nan 0.000 0.475 184 V N 5.697 125.637 119.914 0.045 0.000 2.604 184 V HA 0.628 4.803 4.120 0.091 0.000 0.305 184 V C 0.575 176.677 176.094 0.013 0.000 1.043 184 V CA -0.254 62.055 62.300 0.014 0.000 0.888 184 V CB 1.530 33.354 31.823 0.002 0.000 0.995 184 V HN 0.938 nan 8.190 nan 0.000 0.429 185 G N 2.868 111.644 108.800 -0.041 0.000 2.463 185 G HA2 0.135 4.150 3.960 0.091 0.000 0.211 185 G HA3 0.135 4.150 3.960 0.091 0.000 0.211 185 G C 1.123 175.603 174.900 -0.700 0.000 1.881 185 G CA -0.132 44.932 45.100 -0.059 0.000 0.722 185 G HN 0.522 nan 8.290 nan 0.000 0.709 186 R N 0.828 120.862 120.500 -0.776 0.000 2.196 186 R HA -0.212 4.183 4.340 0.091 0.000 0.234 186 R C 2.761 178.701 176.300 -0.599 0.000 1.113 186 R CA 1.798 57.357 56.100 -0.902 0.000 0.899 186 R CB -1.065 29.032 30.300 -0.339 0.000 0.863 186 R HN 0.339 nan 8.270 nan 0.000 0.430 187 A N 0.389 123.022 122.820 -0.310 0.000 2.214 187 A HA -0.192 4.183 4.320 0.091 0.000 0.221 187 A C 1.957 179.436 177.584 -0.174 0.000 1.167 187 A CA 1.561 53.485 52.037 -0.188 0.000 0.670 187 A CB -0.508 18.422 19.000 -0.116 0.000 0.797 187 A HN 0.366 nan 8.150 nan 0.000 0.477 188 I N -2.830 117.598 120.570 -0.237 0.000 3.393 188 I HA 0.003 4.228 4.170 0.091 0.000 0.250 188 I C 2.113 178.182 176.117 -0.081 0.000 1.122 188 I CA 0.527 61.753 61.300 -0.123 0.000 1.484 188 I CB -0.358 37.612 38.000 -0.050 0.000 1.468 188 I HN 0.493 nan 8.210 nan 0.000 0.461 189 Y N 0.402 120.689 120.300 -0.021 0.000 2.574 189 Y HA 0.056 4.641 4.550 0.058 0.000 0.294 189 Y C 1.136 177.018 175.900 -0.031 0.000 1.142 189 Y CA 0.617 58.699 58.100 -0.031 0.000 1.314 189 Y CB -1.445 36.984 38.460 -0.051 0.000 0.991 189 Y HN 0.164 nan 8.280 nan 0.000 0.555 190 N N 0.298 118.977 118.700 -0.035 0.000 2.282 190 N HA 0.471 5.266 4.740 0.091 0.000 0.240 190 N C -0.437 175.061 175.510 -0.021 0.000 1.182 190 N CA -0.048 53.020 53.050 0.030 0.000 0.874 190 N CB 0.394 38.874 38.487 -0.012 0.000 1.126 190 N HN 0.311 nan 8.380 nan 0.000 0.516 191 A N 0.781 123.583 122.820 -0.030 0.000 2.303 191 A HA 0.466 4.840 4.320 0.091 0.000 0.317 191 A C -1.527 176.053 177.584 -0.006 0.000 1.149 191 A CA -1.297 50.722 52.037 -0.029 0.000 0.822 191 A CB 0.616 19.590 19.000 -0.044 0.000 1.131 191 A HN -0.035 nan 8.150 nan 0.000 0.493 192 P HA -0.160 nan 4.420 nan 0.000 0.217 192 P C 0.209 177.510 177.300 0.002 0.000 1.162 192 P CA 1.599 64.698 63.100 -0.000 0.000 0.901 192 P CB 0.169 31.866 31.700 -0.004 0.000 0.793 193 N N -2.204 116.493 118.700 -0.004 0.000 2.626 193 N HA 0.178 4.973 4.740 0.091 0.000 0.249 193 N C -2.169 173.338 175.510 -0.004 0.000 1.021 193 N CA -2.507 50.542 53.050 -0.001 0.000 0.886 193 N CB 0.731 39.214 38.487 -0.006 0.000 1.149 193 N HN -0.199 nan 8.380 nan 0.000 0.517 194 P HA -0.161 nan 4.420 nan 0.000 0.213 194 P C 1.329 178.635 177.300 0.011 0.000 1.170 194 P CA 1.315 64.425 63.100 0.017 0.000 0.902 194 P CB 0.347 32.071 31.700 0.041 0.000 0.789 195 R N -0.258 120.259 120.500 0.028 0.000 2.105 195 R HA -0.219 4.175 4.340 0.091 0.000 0.239 195 R C 2.172 178.442 176.300 -0.051 0.000 1.135 195 R CA 1.657 57.787 56.100 0.050 0.000 0.967 195 R CB -0.467 29.889 30.300 0.093 0.000 0.861 195 R HN 0.030 nan 8.270 nan 0.000 0.442 196 E N 0.134 120.304 120.200 -0.050 0.000 2.031 196 E HA -0.105 4.300 4.350 0.091 0.000 0.193 196 E C 1.747 178.274 176.600 -0.121 0.000 0.994 196 E CA 1.707 58.053 56.400 -0.090 0.000 0.800 196 E CB -0.274 29.397 29.700 -0.047 0.000 0.752 196 E HN 0.446 nan 8.360 nan 0.000 0.447 197 A N 0.572 123.344 122.820 -0.080 0.000 1.933 197 A HA -0.109 4.266 4.320 0.091 0.000 0.218 197 A C 2.371 179.898 177.584 -0.095 0.000 1.175 197 A CA 2.125 54.117 52.037 -0.075 0.000 0.628 197 A CB -0.886 18.081 19.000 -0.055 0.000 0.814 197 A HN 0.327 nan 8.150 nan 0.000 0.444 198 A N -0.224 122.534 122.820 -0.103 0.000 1.902 198 A HA -0.160 4.215 4.320 0.091 0.000 0.217 198 A C 2.136 179.548 177.584 -0.287 0.000 1.181 198 A CA 1.973 53.951 52.037 -0.097 0.000 0.623 198 A CB -0.447 18.556 19.000 0.004 0.000 0.818 198 A HN 0.557 nan 8.150 nan 0.000 0.443 199 K N -0.303 119.721 120.400 -0.626 0.000 2.097 199 K HA -0.068 4.306 4.320 0.091 0.000 0.206 199 K C 2.133 178.551 176.600 -0.304 0.000 1.049 199 K CA 1.176 56.889 56.287 -0.957 0.000 0.933 199 K CB -0.324 31.611 32.500 -0.941 0.000 0.717 199 K HN 0.359 nan 8.250 nan 0.000 0.442 200 A N 1.392 124.100 122.820 -0.186 0.000 1.877 200 A HA -0.144 4.231 4.320 0.091 0.000 0.216 200 A C 2.079 179.641 177.584 -0.037 0.000 1.186 200 A CA 1.565 53.553 52.037 -0.083 0.000 0.620 200 A CB -0.593 18.365 19.000 -0.069 0.000 0.822 200 A HN 0.346 nan 8.150 nan 0.000 0.443 201 I N -2.062 118.491 120.570 -0.029 0.000 2.226 201 I HA -0.262 3.963 4.170 0.091 0.000 0.245 201 I C 2.482 178.625 176.117 0.044 0.000 1.100 201 I CA 1.794 63.097 61.300 0.004 0.000 1.374 201 I CB -0.437 37.572 38.000 0.014 0.000 1.057 201 I HN 0.559 nan 8.210 nan 0.000 0.413 202 Y N 2.024 122.280 120.300 -0.073 0.000 2.145 202 Y HA -0.308 4.296 4.550 0.089 0.000 0.286 202 Y C 2.226 178.118 175.900 -0.014 0.000 1.145 202 Y CA 1.878 59.968 58.100 -0.017 0.000 1.148 202 Y CB -0.191 38.279 38.460 0.017 0.000 0.981 202 Y HN 0.177 nan 8.280 nan 0.000 0.507 203 D N 0.123 120.600 120.400 0.128 0.000 2.117 203 D HA -0.189 4.505 4.640 0.091 0.000 0.198 203 D C 2.031 178.307 176.300 -0.040 0.000 0.982 203 D CA 1.484 55.509 54.000 0.042 0.000 0.828 203 D CB -0.397 40.440 40.800 0.063 0.000 0.967 203 D HN 0.582 nan 8.370 nan 0.000 0.464 204 E N 0.565 120.747 120.200 -0.031 0.000 2.038 204 E HA -0.177 4.228 4.350 0.091 0.000 0.195 204 E C 2.357 178.918 176.600 -0.064 0.000 1.000 204 E CA 0.781 57.158 56.400 -0.039 0.000 0.803 204 E CB -0.135 29.548 29.700 -0.029 0.000 0.750 204 E HN 0.211 nan 8.360 nan 0.000 0.448 205 I N 1.207 121.725 120.570 -0.086 0.000 2.113 205 I HA -0.316 3.909 4.170 0.091 0.000 0.242 205 I C 2.257 178.292 176.117 -0.137 0.000 1.064 205 I CA 1.770 63.004 61.300 -0.111 0.000 1.320 205 I CB -0.441 37.480 38.000 -0.133 0.000 1.028 205 I HN 0.191 nan 8.210 nan 0.000 0.406 206 R N 1.639 122.023 120.500 -0.194 0.000 2.535 206 R HA 0.182 4.577 4.340 0.091 0.000 0.233 206 R C 1.268 177.510 176.300 -0.096 0.000 1.202 206 R CA 0.684 56.685 56.100 -0.166 0.000 1.205 206 R CB -0.645 29.516 30.300 -0.231 0.000 1.153 206 R HN 0.391 nan 8.270 nan 0.000 0.512 207 G N 0.146 108.901 108.800 -0.075 0.000 2.205 207 G HA2 -0.370 3.644 3.960 0.091 0.000 0.269 207 G HA3 -0.370 3.644 3.960 0.091 0.000 0.269 207 G C 0.259 175.139 174.900 -0.033 0.000 0.977 207 G CA 0.684 45.755 45.100 -0.047 0.000 0.652 207 G HN 0.580 nan 8.290 nan 0.000 0.539 208 V N 0.000 119.895 119.914 -0.032 0.000 2.409 208 V HA 0.000 4.175 4.120 0.091 0.000 0.244 208 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 208 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556