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 3qgm_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDKKGYIIDI DGVIGKSVTP IPEGVEGVKK LKELGKKIIF VSNNSTRSRR DATA SEQUENCE ILLERLRSFG LEVGEDEILV ATYATARFIA REKPNAKVFT TGEEGLIEEL DATA SEQUENCE RLAGLEIVDY DEAEYLVVGS NRKINFELXT KALRACLRGI RYIATNPDRI DATA SEQUENCE FPAEDGPIPG TGXIIGALYW XTGREPDVVV GKPSEVIXRE ALDILGLDAK DATA SEQUENCE DVAVVGDQID VDVAAGKAIG AETVLVLTGV TTRENLDQXI ERHGLKPDYV DATA SEQUENCE FNSLKDXVEA L 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.277 177.300 -0.038 0.000 1.155 3 P CA 0.000 62.923 63.100 -0.295 0.000 0.800 3 P CB 0.000 31.337 31.700 -0.604 0.000 0.726 4 D N 1.988 122.395 120.400 0.011 0.000 2.329 4 D HA 0.298 4.936 4.640 -0.004 0.000 0.232 4 D C -0.577 175.735 176.300 0.020 0.000 1.088 4 D CA 0.115 54.148 54.000 0.055 0.000 0.835 4 D CB 1.358 42.178 40.800 0.033 0.000 1.078 4 D HN -0.042 nan 8.370 nan 0.000 0.495 5 K N 2.932 123.333 120.400 0.001 0.000 2.400 5 K HA 0.300 4.618 4.320 -0.004 0.000 0.246 5 K C 0.827 177.358 176.600 -0.115 0.000 0.995 5 K CA -0.856 55.329 56.287 -0.170 0.000 0.840 5 K CB 1.504 33.710 32.500 -0.490 0.000 1.293 5 K HN 0.177 nan 8.250 nan 0.000 0.445 6 K N 0.265 120.592 120.400 -0.122 0.000 2.097 6 K HA -0.009 4.308 4.320 -0.004 0.000 0.205 6 K C 0.967 177.518 176.600 -0.082 0.000 1.050 6 K CA 1.394 57.642 56.287 -0.065 0.000 0.938 6 K CB 0.104 32.571 32.500 -0.056 0.000 0.718 6 K HN 0.742 nan 8.250 nan 0.000 0.442 7 G N -1.127 107.527 108.800 -0.243 0.000 2.642 7 G HA2 0.547 4.505 3.960 -0.004 0.000 0.293 7 G HA3 0.547 4.505 3.960 -0.004 0.000 0.293 7 G C -1.817 172.739 174.900 -0.574 0.000 1.341 7 G CA -0.597 44.368 45.100 -0.225 0.000 0.916 7 G HN 0.011 nan 8.290 nan 0.000 0.474 8 Y N -0.233 120.016 120.300 -0.085 0.000 2.386 8 Y HA 0.473 5.021 4.550 -0.004 0.000 0.334 8 Y C 0.120 175.946 175.900 -0.124 0.000 1.002 8 Y CA -0.688 57.356 58.100 -0.093 0.000 1.068 8 Y CB 2.384 40.778 38.460 -0.110 0.000 1.203 8 Y HN 0.306 nan 8.280 nan 0.000 0.443 9 I N 5.586 126.165 120.570 0.014 0.000 2.297 9 I HA 0.335 4.503 4.170 -0.004 0.000 0.291 9 I C -0.621 175.510 176.117 0.024 0.000 1.033 9 I CA -0.205 61.090 61.300 -0.009 0.000 1.253 9 I CB 0.474 38.473 38.000 -0.001 0.000 1.396 9 I HN 0.469 nan 8.210 nan 0.000 0.476 10 I N 5.396 125.954 120.570 -0.021 0.000 2.355 10 I HA 0.176 4.343 4.170 -0.004 0.000 0.288 10 I C -0.028 176.175 176.117 0.144 0.000 0.999 10 I CA -0.732 60.597 61.300 0.048 0.000 1.163 10 I CB 1.489 39.484 38.000 -0.010 0.000 1.316 10 I HN 0.491 nan 8.210 nan 0.000 0.454 11 D N 5.614 126.093 120.400 0.133 0.000 2.455 11 D HA 0.073 4.711 4.640 -0.004 0.000 0.241 11 D C 0.726 177.138 176.300 0.188 0.000 1.138 11 D CA 0.495 54.580 54.000 0.142 0.000 0.877 11 D CB 1.094 41.956 40.800 0.104 0.000 1.187 11 D HN 0.413 nan 8.370 nan 0.000 0.451 12 I N 1.388 122.066 120.570 0.180 0.000 2.368 12 I HA -0.023 4.145 4.170 -0.004 0.000 0.238 12 I C 0.740 176.935 176.117 0.130 0.000 1.076 12 I CA 0.235 61.635 61.300 0.167 0.000 1.397 12 I CB -0.209 37.861 38.000 0.117 0.000 1.141 12 I HN 0.404 nan 8.210 nan 0.000 0.430 13 D N 0.430 120.901 120.400 0.118 0.000 2.371 13 D HA 0.334 4.972 4.640 -0.004 0.000 0.256 13 D C 0.729 177.089 176.300 0.101 0.000 1.193 13 D CA 1.341 55.411 54.000 0.117 0.000 0.881 13 D CB 0.712 41.597 40.800 0.140 0.000 1.143 13 D HN 0.503 nan 8.370 nan 0.000 0.473 14 G N 1.528 110.375 108.800 0.079 0.000 2.194 14 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.236 14 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.236 14 G C 0.820 175.751 174.900 0.050 0.000 0.987 14 G CA 0.275 45.409 45.100 0.057 0.000 0.635 14 G HN 0.472 nan 8.290 nan 0.000 0.520 15 V N -0.541 119.410 119.914 0.062 0.000 3.029 15 V HA 0.404 4.522 4.120 -0.004 0.000 0.230 15 V C 2.130 178.251 176.094 0.045 0.000 1.254 15 V CA 1.495 63.834 62.300 0.064 0.000 1.276 15 V CB 0.113 31.995 31.823 0.099 0.000 1.080 15 V HN 0.235 nan 8.190 nan 0.000 0.495 16 I N -0.229 120.376 120.570 0.058 0.000 3.616 16 I HA 0.506 4.673 4.170 -0.004 0.000 0.296 16 I C 1.035 177.076 176.117 -0.127 0.000 1.226 16 I CA 0.988 62.297 61.300 0.015 0.000 1.394 16 I CB 0.675 38.737 38.000 0.103 0.000 1.171 16 I HN 0.375 nan 8.210 nan 0.000 0.442 17 G N 0.322 109.097 108.800 -0.042 0.000 2.684 17 G HA2 0.537 4.494 3.960 -0.004 0.000 0.290 17 G HA3 0.537 4.494 3.960 -0.004 0.000 0.290 17 G C -1.485 173.421 174.900 0.011 0.000 1.425 17 G CA -0.500 44.520 45.100 -0.134 0.000 0.822 17 G HN -0.177 nan 8.290 nan 0.000 0.482 18 K N 0.882 121.286 120.400 0.007 0.000 2.507 18 K HA 0.545 4.863 4.320 -0.004 0.000 0.253 18 K C 0.614 177.280 176.600 0.110 0.000 0.969 18 K CA 0.238 56.565 56.287 0.067 0.000 0.908 18 K CB 1.216 33.736 32.500 0.033 0.000 1.127 18 K HN 0.917 nan 8.250 nan 0.000 0.437 19 S N 1.452 117.240 115.700 0.146 0.000 4.054 19 S HA -0.276 4.192 4.470 -0.004 0.000 0.618 19 S C 1.014 175.728 174.600 0.191 0.000 2.026 19 S CA 1.832 60.114 58.200 0.137 0.000 4.205 19 S CB -1.286 61.986 63.200 0.120 0.000 0.233 19 S HN 0.797 nan 8.310 nan 0.000 0.612 20 V N 0.201 120.214 119.914 0.165 0.000 3.623 20 V HA 0.408 4.526 4.120 -0.004 0.000 0.271 20 V C 0.750 177.035 176.094 0.319 0.000 1.248 20 V CA 1.118 63.556 62.300 0.230 0.000 1.156 20 V CB -0.511 31.382 31.823 0.117 0.000 0.870 20 V HN 0.659 nan 8.190 nan 0.000 0.453 21 T N 4.676 119.324 114.554 0.155 0.000 2.749 21 T HA 0.474 4.822 4.350 -0.004 0.000 0.287 21 T C -2.653 171.860 174.700 -0.311 0.000 0.970 21 T CA -1.076 61.020 62.100 -0.007 0.000 0.980 21 T CB 1.634 70.495 68.868 -0.012 0.000 0.924 21 T HN 0.314 nan 8.240 nan 0.000 0.456 22 P HA 0.277 nan 4.420 nan 0.000 0.275 22 P C -0.643 176.389 177.300 -0.445 0.000 1.227 22 P CA -0.681 61.815 63.100 -1.007 0.000 0.781 22 P CB 0.570 31.732 31.700 -0.898 0.000 0.906 23 I N 5.558 125.919 120.570 -0.348 0.000 2.322 23 I HA 0.135 4.302 4.170 -0.004 0.000 0.292 23 I C -1.432 174.591 176.117 -0.158 0.000 1.060 23 I CA -2.835 58.358 61.300 -0.178 0.000 1.309 23 I CB 0.243 38.179 38.000 -0.107 0.000 1.415 23 I HN 0.223 nan 8.210 nan 0.000 0.492 24 P HA -0.132 nan 4.420 nan 0.000 0.216 24 P C 1.169 178.427 177.300 -0.070 0.000 1.150 24 P CA 1.348 64.390 63.100 -0.097 0.000 0.837 24 P CB 0.374 32.032 31.700 -0.070 0.000 0.786 25 E N -0.785 119.380 120.200 -0.058 0.000 2.208 25 E HA -0.053 4.295 4.350 -0.004 0.000 0.193 25 E C 2.239 178.813 176.600 -0.044 0.000 0.988 25 E CA 1.039 57.412 56.400 -0.045 0.000 0.828 25 E CB -0.701 28.979 29.700 -0.034 0.000 0.763 25 E HN 0.287 nan 8.360 nan 0.000 0.478 26 G N 1.204 109.976 108.800 -0.045 0.000 2.394 26 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.215 26 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.215 26 G C 1.762 176.655 174.900 -0.012 0.000 1.165 26 G CA 0.389 45.474 45.100 -0.025 0.000 0.784 26 G HN 0.091 nan 8.290 nan 0.000 0.535 27 V N 0.834 120.723 119.914 -0.042 0.000 2.255 27 V HA -0.217 3.901 4.120 -0.004 0.000 0.247 27 V C 2.706 178.797 176.094 -0.004 0.000 1.051 27 V CA 2.373 64.664 62.300 -0.015 0.000 1.018 27 V CB -0.599 31.196 31.823 -0.048 0.000 0.641 27 V HN 0.469 nan 8.190 nan 0.000 0.445 28 E N 0.095 120.280 120.200 -0.026 0.000 2.070 28 E HA -0.229 4.119 4.350 -0.004 0.000 0.197 28 E C 2.298 178.876 176.600 -0.036 0.000 1.004 28 E CA 1.447 57.830 56.400 -0.029 0.000 0.805 28 E CB -0.594 29.083 29.700 -0.039 0.000 0.744 28 E HN 0.660 nan 8.360 nan 0.000 0.451 29 G N 0.673 109.445 108.800 -0.048 0.000 2.442 29 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.219 29 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.219 29 G C 1.728 176.587 174.900 -0.068 0.000 1.141 29 G CA 0.843 45.896 45.100 -0.078 0.000 0.763 29 G HN 0.136 nan 8.290 nan 0.000 0.554 30 V N 0.715 120.628 119.914 -0.002 0.000 2.295 30 V HA -0.172 3.946 4.120 -0.004 0.000 0.246 30 V C 2.821 178.929 176.094 0.024 0.000 1.049 30 V CA 2.249 64.578 62.300 0.049 0.000 1.024 30 V CB -0.412 31.528 31.823 0.194 0.000 0.648 30 V HN 0.362 nan 8.190 nan 0.000 0.447 31 K N -0.000 120.412 120.400 0.021 0.000 2.032 31 K HA -0.233 4.085 4.320 -0.004 0.000 0.209 31 K C 2.248 178.838 176.600 -0.018 0.000 1.048 31 K CA 1.587 57.880 56.287 0.010 0.000 0.927 31 K CB -0.252 32.252 32.500 0.008 0.000 0.712 31 K HN 0.295 nan 8.250 nan 0.000 0.441 32 K N 1.090 121.465 120.400 -0.041 0.000 2.147 32 K HA -0.065 4.253 4.320 -0.004 0.000 0.205 32 K C 1.952 178.506 176.600 -0.077 0.000 1.049 32 K CA 0.893 57.144 56.287 -0.060 0.000 0.936 32 K CB -0.156 32.298 32.500 -0.078 0.000 0.722 32 K HN 0.066 nan 8.250 nan 0.000 0.446 33 L N 0.765 121.926 121.223 -0.104 0.000 2.046 33 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 33 L C 2.087 178.917 176.870 -0.066 0.000 1.077 33 L CA 1.407 56.166 54.840 -0.134 0.000 0.747 33 L CB -0.296 41.631 42.059 -0.221 0.000 0.896 33 L HN 0.187 nan 8.230 nan 0.000 0.432 34 K N -0.278 120.103 120.400 -0.032 0.000 2.057 34 K HA -0.202 4.115 4.320 -0.004 0.000 0.206 34 K C 1.941 178.536 176.600 -0.007 0.000 1.050 34 K CA 1.117 57.401 56.287 -0.005 0.000 0.935 34 K CB -0.163 32.348 32.500 0.020 0.000 0.715 34 K HN 0.328 nan 8.250 nan 0.000 0.439 35 E N 0.625 120.817 120.200 -0.014 0.000 2.118 35 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 35 E C 1.328 177.919 176.600 -0.016 0.000 0.992 35 E CA 0.813 57.205 56.400 -0.014 0.000 0.804 35 E CB 0.123 29.811 29.700 -0.020 0.000 0.741 35 E HN 0.046 nan 8.360 nan 0.000 0.458 36 L N -0.284 120.924 121.223 -0.025 0.000 2.627 36 L HA 0.093 4.431 4.340 -0.004 0.000 0.233 36 L C 1.381 178.248 176.870 -0.005 0.000 1.144 36 L CA 1.210 56.038 54.840 -0.020 0.000 0.892 36 L CB -0.315 41.724 42.059 -0.034 0.000 1.039 36 L HN 0.258 nan 8.230 nan 0.000 0.442 37 G N -0.950 107.849 108.800 -0.001 0.000 2.153 37 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.252 37 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.252 37 G C 0.537 175.450 174.900 0.022 0.000 0.994 37 G CA 0.110 45.215 45.100 0.008 0.000 0.698 37 G HN 0.245 nan 8.290 nan 0.000 0.521 38 K N 0.592 121.011 120.400 0.031 0.000 2.270 38 K HA 0.387 4.705 4.320 -0.004 0.000 0.276 38 K C 0.761 177.398 176.600 0.061 0.000 1.023 38 K CA -0.113 56.224 56.287 0.084 0.000 0.955 38 K CB 0.953 33.550 32.500 0.161 0.000 0.975 38 K HN 0.402 nan 8.250 nan 0.000 0.471 39 K N 2.002 122.440 120.400 0.063 0.000 2.144 39 K HA 0.478 4.796 4.320 -0.004 0.000 0.270 39 K C 0.097 176.709 176.600 0.020 0.000 1.005 39 K CA -0.320 55.980 56.287 0.022 0.000 0.932 39 K CB 0.783 33.284 32.500 0.002 0.000 1.021 39 K HN 0.414 nan 8.250 nan 0.000 0.462 40 I N 2.757 123.290 120.570 -0.061 0.000 2.686 40 I HA 0.425 4.593 4.170 -0.004 0.000 0.295 40 I C -1.072 174.893 176.117 -0.253 0.000 1.114 40 I CA -0.970 60.216 61.300 -0.190 0.000 1.038 40 I CB 2.046 39.830 38.000 -0.360 0.000 1.238 40 I HN 0.557 nan 8.210 nan 0.000 0.420 41 I N 4.772 125.170 120.570 -0.288 0.000 2.499 41 I HA 0.446 4.614 4.170 -0.004 0.000 0.288 41 I C -1.377 174.574 176.117 -0.278 0.000 1.048 41 I CA -0.384 60.787 61.300 -0.216 0.000 1.062 41 I CB 1.542 39.503 38.000 -0.064 0.000 1.238 41 I HN 0.313 nan 8.210 nan 0.000 0.426 42 F N 6.745 126.711 119.950 0.027 0.000 2.420 42 F HA 0.487 5.013 4.527 -0.002 0.000 0.352 42 F C -0.041 175.773 175.800 0.024 0.000 1.108 42 F CA -0.498 57.519 58.000 0.029 0.000 1.162 42 F CB 1.407 40.419 39.000 0.020 0.000 1.118 42 F HN 0.032 nan 8.300 nan 0.000 0.510 43 V N 2.800 122.825 119.914 0.184 0.000 2.531 43 V HA 0.547 4.665 4.120 -0.004 0.000 0.301 43 V C -0.561 175.599 176.094 0.109 0.000 1.034 43 V CA -0.540 61.830 62.300 0.117 0.000 0.865 43 V CB 1.883 33.752 31.823 0.077 0.000 0.995 43 V HN 0.767 nan 8.190 nan 0.000 0.424 44 S N 3.283 119.035 115.700 0.087 0.000 2.541 44 S HA 0.470 4.937 4.470 -0.004 0.000 0.280 44 S C 0.258 174.886 174.600 0.047 0.000 1.112 44 S CA -0.658 57.583 58.200 0.067 0.000 0.925 44 S CB 1.663 64.897 63.200 0.056 0.000 1.067 44 S HN 0.659 nan 8.310 nan 0.000 0.479 45 N N 2.676 121.398 118.700 0.036 0.000 2.461 45 N HA 0.086 4.824 4.740 -0.004 0.000 0.188 45 N C 0.148 175.659 175.510 0.003 0.000 1.134 45 N CA 0.044 53.106 53.050 0.021 0.000 0.878 45 N CB -0.380 38.120 38.487 0.021 0.000 0.972 45 N HN 0.622 nan 8.380 nan 0.000 0.456 46 N N 0.766 119.463 118.700 -0.005 0.000 2.223 46 N HA -0.127 4.611 4.740 -0.004 0.000 0.271 46 N C 0.783 176.276 175.510 -0.027 0.000 1.315 46 N CA 0.506 53.534 53.050 -0.036 0.000 0.835 46 N CB 0.584 39.049 38.487 -0.036 0.000 1.066 46 N HN 0.020 nan 8.380 nan 0.000 0.486 47 S N 1.744 117.417 115.700 -0.045 0.000 2.517 47 S HA -0.006 4.462 4.470 -0.004 0.000 0.214 47 S C 1.486 176.067 174.600 -0.032 0.000 0.991 47 S CA 1.101 59.283 58.200 -0.030 0.000 0.906 47 S CB 0.138 63.318 63.200 -0.034 0.000 0.789 47 S HN 0.812 nan 8.310 nan 0.000 0.513 48 T N -1.552 112.974 114.554 -0.046 0.000 2.954 48 T HA 0.426 4.774 4.350 -0.004 0.000 0.252 48 T C 0.459 175.136 174.700 -0.037 0.000 0.983 48 T CA -0.488 61.585 62.100 -0.045 0.000 0.941 48 T CB 0.223 69.054 68.868 -0.062 0.000 1.141 48 T HN -0.015 nan 8.240 nan 0.000 0.500 49 R N 2.827 123.304 120.500 -0.037 0.000 2.532 49 R HA 0.647 4.985 4.340 -0.004 0.000 0.295 49 R C 0.280 176.571 176.300 -0.016 0.000 0.968 49 R CA -0.535 55.546 56.100 -0.033 0.000 0.916 49 R CB 1.405 31.677 30.300 -0.046 0.000 1.124 49 R HN 0.516 nan 8.270 nan 0.000 0.463 50 S N 0.780 116.472 115.700 -0.013 0.000 2.600 50 S HA 0.112 4.580 4.470 -0.004 0.000 0.265 50 S C 1.263 175.856 174.600 -0.012 0.000 1.325 50 S CA -0.484 57.719 58.200 0.006 0.000 1.002 50 S CB 1.398 64.600 63.200 0.003 0.000 0.921 50 S HN 0.709 nan 8.310 nan 0.000 0.554 51 R N 0.815 121.312 120.500 -0.005 0.000 2.091 51 R HA -0.140 4.198 4.340 -0.004 0.000 0.238 51 R C 2.526 178.770 176.300 -0.092 0.000 1.136 51 R CA 1.767 57.820 56.100 -0.078 0.000 0.959 51 R CB -0.311 29.863 30.300 -0.211 0.000 0.856 51 R HN 0.833 nan 8.270 nan 0.000 0.437 52 R N 0.153 120.610 120.500 -0.072 0.000 2.148 52 R HA -0.050 4.288 4.340 -0.004 0.000 0.223 52 R C 2.049 178.300 176.300 -0.081 0.000 1.088 52 R CA 0.967 57.022 56.100 -0.076 0.000 0.985 52 R CB -0.040 30.228 30.300 -0.054 0.000 0.880 52 R HN 0.230 nan 8.270 nan 0.000 0.451 53 I N 1.081 121.608 120.570 -0.071 0.000 2.163 53 I HA -0.303 3.865 4.170 -0.004 0.000 0.243 53 I C 2.184 178.231 176.117 -0.117 0.000 1.085 53 I CA 1.498 62.748 61.300 -0.083 0.000 1.347 53 I CB -1.029 36.932 38.000 -0.066 0.000 1.044 53 I HN 0.305 nan 8.210 nan 0.000 0.408 54 L N -0.306 120.850 121.223 -0.111 0.000 2.093 54 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 54 L C 2.579 179.338 176.870 -0.185 0.000 1.085 54 L CA 0.594 55.350 54.840 -0.141 0.000 0.755 54 L CB -0.514 41.487 42.059 -0.097 0.000 0.904 54 L HN 0.229 nan 8.230 nan 0.000 0.435 55 L N 0.291 121.422 121.223 -0.153 0.000 1.989 55 L HA -0.246 4.092 4.340 -0.004 0.000 0.211 55 L C 2.386 179.149 176.870 -0.180 0.000 1.071 55 L CA 1.911 56.658 54.840 -0.155 0.000 0.749 55 L CB -0.525 41.465 42.059 -0.116 0.000 0.890 55 L HN 0.206 nan 8.230 nan 0.000 0.431 56 E N -0.888 119.217 120.200 -0.159 0.000 2.110 56 E HA -0.270 4.078 4.350 -0.004 0.000 0.193 56 E C 2.306 178.759 176.600 -0.245 0.000 0.988 56 E CA 1.185 57.487 56.400 -0.163 0.000 0.804 56 E CB -0.206 29.422 29.700 -0.120 0.000 0.745 56 E HN 0.438 nan 8.360 nan 0.000 0.458 57 R N 0.992 121.308 120.500 -0.307 0.000 2.070 57 R HA -0.150 4.188 4.340 -0.004 0.000 0.233 57 R C 2.354 178.156 176.300 -0.831 0.000 1.137 57 R CA 1.134 56.923 56.100 -0.518 0.000 0.945 57 R CB -0.264 29.760 30.300 -0.460 0.000 0.845 57 R HN 0.153 nan 8.270 nan 0.000 0.430 58 L N 0.336 121.187 121.223 -0.620 0.000 2.042 58 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 58 L C 2.736 179.399 176.870 -0.345 0.000 1.076 58 L CA 1.731 56.248 54.840 -0.538 0.000 0.749 58 L CB -0.456 41.320 42.059 -0.471 0.000 0.893 58 L HN 0.272 nan 8.230 nan 0.000 0.432 59 R N -0.068 120.274 120.500 -0.264 0.000 2.096 59 R HA -0.145 4.193 4.340 -0.004 0.000 0.235 59 R C 2.550 178.770 176.300 -0.133 0.000 1.127 59 R CA 1.575 57.584 56.100 -0.151 0.000 0.968 59 R CB -0.511 29.720 30.300 -0.115 0.000 0.861 59 R HN 0.473 nan 8.270 nan 0.000 0.440 60 S N 0.318 115.887 115.700 -0.217 0.000 2.442 60 S HA -0.094 4.374 4.470 -0.004 0.000 0.236 60 S C 1.510 176.128 174.600 0.030 0.000 1.007 60 S CA 0.793 58.915 58.200 -0.130 0.000 0.965 60 S CB -0.252 62.846 63.200 -0.170 0.000 0.773 60 S HN 0.161 nan 8.310 nan 0.000 0.504 61 F N 2.162 122.074 119.950 -0.063 0.000 2.661 61 F HA 0.369 4.895 4.527 -0.001 0.000 0.298 61 F C 2.190 177.961 175.800 -0.047 0.000 1.137 61 F CA -0.414 57.552 58.000 -0.057 0.000 1.454 61 F CB -0.962 37.991 39.000 -0.078 0.000 1.103 61 F HN 0.469 nan 8.300 nan 0.000 0.577 62 G N 0.104 108.972 108.800 0.113 0.000 2.168 62 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.197 62 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.197 62 G C 0.084 175.009 174.900 0.041 0.000 0.997 62 G CA -0.275 44.860 45.100 0.058 0.000 0.658 62 G HN 0.213 nan 8.290 nan 0.000 0.513 63 L N 0.347 121.590 121.223 0.035 0.000 2.357 63 L HA 0.651 4.988 4.340 -0.004 0.000 0.273 63 L C 0.501 177.376 176.870 0.007 0.000 1.080 63 L CA -0.733 54.123 54.840 0.027 0.000 0.803 63 L CB 1.427 43.493 42.059 0.011 0.000 1.174 63 L HN 0.164 nan 8.230 nan 0.000 0.443 64 E N 1.786 122.004 120.200 0.030 0.000 2.081 64 E HA 0.468 4.816 4.350 -0.004 0.000 0.281 64 E C -1.474 175.157 176.600 0.050 0.000 0.986 64 E CA -0.273 56.142 56.400 0.026 0.000 0.796 64 E CB 1.100 30.816 29.700 0.027 0.000 1.085 64 E HN 0.293 nan 8.360 nan 0.000 0.398 65 V N 3.401 123.334 119.914 0.030 0.000 2.711 65 V HA 0.572 4.690 4.120 -0.004 0.000 0.304 65 V C 0.367 176.475 176.094 0.024 0.000 1.097 65 V CA -0.914 61.422 62.300 0.059 0.000 0.906 65 V CB 1.999 33.833 31.823 0.018 0.000 1.015 65 V HN 0.723 nan 8.190 nan 0.000 0.427 66 G N 1.330 110.152 108.800 0.037 0.000 2.437 66 G HA2 0.493 4.450 3.960 -0.004 0.000 0.319 66 G HA3 0.493 4.450 3.960 -0.004 0.000 0.319 66 G C 0.472 175.369 174.900 -0.005 0.000 1.158 66 G CA -0.175 44.931 45.100 0.009 0.000 0.899 66 G HN 0.830 nan 8.290 nan 0.000 0.502 67 E N -0.012 120.168 120.200 -0.033 0.000 2.132 67 E HA -0.343 4.004 4.350 -0.004 0.000 0.218 67 E C 1.993 178.545 176.600 -0.080 0.000 1.058 67 E CA 2.399 58.756 56.400 -0.071 0.000 0.882 67 E CB 0.073 29.736 29.700 -0.062 0.000 0.774 67 E HN 0.719 nan 8.360 nan 0.000 0.467 68 D N -0.442 119.936 120.400 -0.037 0.000 2.312 68 D HA -0.132 4.506 4.640 -0.004 0.000 0.211 68 D C 1.003 177.302 176.300 -0.001 0.000 0.964 68 D CA 0.832 54.818 54.000 -0.023 0.000 0.877 68 D CB -0.323 40.479 40.800 0.004 0.000 0.924 68 D HN 0.293 nan 8.370 nan 0.000 0.515 69 E N -0.355 119.861 120.200 0.028 0.000 2.502 69 E HA 0.150 4.498 4.350 -0.004 0.000 0.194 69 E C 0.208 176.897 176.600 0.148 0.000 1.062 69 E CA -0.128 56.319 56.400 0.079 0.000 0.867 69 E CB 0.424 30.210 29.700 0.144 0.000 0.888 69 E HN 0.441 nan 8.360 nan 0.000 0.510 70 I N 1.076 121.684 120.570 0.063 0.000 2.436 70 I HA 0.261 4.428 4.170 -0.004 0.000 0.289 70 I C -1.710 174.388 176.117 -0.032 0.000 1.010 70 I CA -1.140 60.199 61.300 0.064 0.000 1.098 70 I CB 1.203 39.208 38.000 0.008 0.000 1.266 70 I HN -0.115 nan 8.210 nan 0.000 0.434 71 L N 8.930 130.178 121.223 0.041 0.000 2.377 71 L HA 0.559 4.896 4.340 -0.004 0.000 0.270 71 L C -1.379 175.544 176.870 0.088 0.000 0.991 71 L CA -0.359 54.521 54.840 0.067 0.000 0.851 71 L CB 1.468 43.589 42.059 0.103 0.000 1.218 71 L HN 0.463 nan 8.230 nan 0.000 0.420 72 V N 4.645 124.615 119.914 0.093 0.000 2.769 72 V HA 0.690 4.807 4.120 -0.004 0.000 0.312 72 V C 1.244 177.411 176.094 0.120 0.000 1.058 72 V CA 0.216 62.566 62.300 0.084 0.000 0.952 72 V CB 2.044 33.892 31.823 0.042 0.000 1.019 72 V HN 0.866 nan 8.190 nan 0.000 0.445 73 A N 3.192 126.055 122.820 0.072 0.000 1.972 73 A HA -0.122 4.196 4.320 -0.004 0.000 0.219 73 A C 2.099 179.719 177.584 0.059 0.000 1.169 73 A CA 2.607 54.677 52.037 0.054 0.000 0.635 73 A CB -0.940 18.073 19.000 0.021 0.000 0.810 73 A HN 1.281 nan 8.150 nan 0.000 0.446 74 T N -3.094 111.499 114.554 0.064 0.000 2.674 74 T HA -0.268 4.079 4.350 -0.004 0.000 0.265 74 T C 1.894 176.650 174.700 0.093 0.000 1.039 74 T CA 1.588 63.722 62.100 0.058 0.000 1.150 74 T CB -0.703 68.194 68.868 0.048 0.000 0.864 74 T HN 0.518 nan 8.240 nan 0.000 0.427 75 Y N 2.480 122.781 120.300 0.002 0.000 2.181 75 Y HA 0.129 4.677 4.550 -0.004 0.000 0.288 75 Y C 2.751 178.666 175.900 0.026 0.000 1.146 75 Y CA 0.980 59.086 58.100 0.010 0.000 1.164 75 Y CB -0.790 37.677 38.460 0.011 0.000 0.982 75 Y HN 0.299 nan 8.280 nan 0.000 0.515 76 A N -0.624 122.272 122.820 0.128 0.000 1.933 76 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 76 A C 2.208 179.791 177.584 -0.001 0.000 1.175 76 A CA 2.181 54.250 52.037 0.053 0.000 0.628 76 A CB -1.281 17.783 19.000 0.107 0.000 0.814 76 A HN 0.506 nan 8.150 nan 0.000 0.444 77 T N 0.094 114.649 114.554 0.003 0.000 2.777 77 T HA 0.046 4.394 4.350 -0.004 0.000 0.266 77 T C 2.255 176.963 174.700 0.014 0.000 1.040 77 T CA 1.441 63.545 62.100 0.007 0.000 1.141 77 T CB -0.404 68.461 68.868 -0.005 0.000 0.868 77 T HN 0.579 nan 8.240 nan 0.000 0.444 78 A N 2.131 124.918 122.820 -0.055 0.000 1.877 78 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 78 A C 2.401 179.897 177.584 -0.146 0.000 1.186 78 A CA 1.149 53.127 52.037 -0.100 0.000 0.620 78 A CB -0.349 18.588 19.000 -0.105 0.000 0.822 78 A HN 0.211 nan 8.150 nan 0.000 0.443 79 R N -1.490 118.866 120.500 -0.241 0.000 2.092 79 R HA -0.076 4.262 4.340 -0.004 0.000 0.231 79 R C 1.921 178.148 176.300 -0.120 0.000 1.119 79 R CA 1.280 57.232 56.100 -0.247 0.000 0.970 79 R CB -1.283 28.762 30.300 -0.426 0.000 0.864 79 R HN 0.643 nan 8.270 nan 0.000 0.440 80 F N 1.682 121.537 119.950 -0.159 0.000 2.091 80 F HA -0.209 4.315 4.527 -0.004 0.000 0.299 80 F C 2.155 177.887 175.800 -0.114 0.000 1.103 80 F CA 1.534 59.475 58.000 -0.098 0.000 1.228 80 F CB -0.196 38.769 39.000 -0.059 0.000 0.984 80 F HN -0.137 nan 8.300 nan 0.000 0.477 81 I N 0.089 120.653 120.570 -0.009 0.000 2.202 81 I HA -0.279 3.888 4.170 -0.004 0.000 0.242 81 I C 2.720 178.651 176.117 -0.309 0.000 1.091 81 I CA 1.133 62.281 61.300 -0.253 0.000 1.368 81 I CB -1.048 36.714 38.000 -0.396 0.000 1.058 81 I HN 0.241 nan 8.210 nan 0.000 0.410 82 A N 0.976 123.660 122.820 -0.226 0.000 1.902 82 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 82 A C 2.400 179.887 177.584 -0.162 0.000 1.181 82 A CA 1.537 53.467 52.037 -0.178 0.000 0.623 82 A CB -0.578 18.334 19.000 -0.146 0.000 0.818 82 A HN 0.318 nan 8.150 nan 0.000 0.443 83 R N -0.781 119.603 120.500 -0.193 0.000 2.081 83 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 83 R C 2.256 178.443 176.300 -0.188 0.000 1.131 83 R CA 1.531 57.522 56.100 -0.183 0.000 0.960 83 R CB -0.281 29.890 30.300 -0.215 0.000 0.856 83 R HN 0.699 nan 8.270 nan 0.000 0.436 84 E N 0.391 120.436 120.200 -0.258 0.000 2.072 84 E HA -0.133 4.214 4.350 -0.004 0.000 0.191 84 E C 0.225 176.790 176.600 -0.058 0.000 0.985 84 E CA 0.952 57.246 56.400 -0.177 0.000 0.801 84 E CB 0.312 29.903 29.700 -0.181 0.000 0.750 84 E HN -0.070 nan 8.360 nan 0.000 0.452 85 K N 0.353 120.711 120.400 -0.070 0.000 2.790 85 K HA 0.232 4.550 4.320 -0.004 0.000 0.253 85 K C -2.887 173.683 176.600 -0.050 0.000 1.082 85 K CA -1.798 54.485 56.287 -0.008 0.000 1.067 85 K CB 1.561 34.138 32.500 0.128 0.000 1.284 85 K HN -0.207 nan 8.250 nan 0.000 0.529 86 P HA 0.005 nan 4.420 nan 0.000 0.262 86 P C -0.880 176.402 177.300 -0.030 0.000 1.182 86 P CA 0.621 63.693 63.100 -0.047 0.000 0.761 86 P CB 0.253 31.933 31.700 -0.034 0.000 0.795 87 N N -0.428 118.249 118.700 -0.039 0.000 2.725 87 N HA -0.218 4.519 4.740 -0.004 0.000 0.249 87 N C -0.040 175.466 175.510 -0.008 0.000 1.103 87 N CA 0.290 53.326 53.050 -0.022 0.000 0.707 87 N CB -1.542 36.940 38.487 -0.009 0.000 1.043 87 N HN 0.546 nan 8.380 nan 0.000 0.553 88 A N 0.515 123.320 122.820 -0.025 0.000 2.520 88 A HA 0.167 4.484 4.320 -0.004 0.000 0.235 88 A C 0.578 178.190 177.584 0.046 0.000 1.065 88 A CA 0.335 52.389 52.037 0.028 0.000 0.764 88 A CB 0.403 19.383 19.000 -0.033 0.000 1.002 88 A HN 0.272 nan 8.150 nan 0.000 0.502 89 K N 0.862 121.328 120.400 0.111 0.000 2.276 89 K HA 0.438 4.756 4.320 -0.004 0.000 0.285 89 K C -0.428 176.275 176.600 0.171 0.000 1.062 89 K CA -0.303 56.049 56.287 0.108 0.000 0.918 89 K CB 1.088 33.643 32.500 0.093 0.000 1.055 89 K HN 0.604 nan 8.250 nan 0.000 0.477 90 V N 0.612 120.612 119.914 0.143 0.000 2.823 90 V HA 0.644 4.761 4.120 -0.004 0.000 0.312 90 V C -1.111 175.109 176.094 0.209 0.000 1.072 90 V CA -1.091 61.318 62.300 0.180 0.000 0.937 90 V CB 1.406 33.282 31.823 0.088 0.000 1.013 90 V HN 0.659 nan 8.190 nan 0.000 0.430 91 F N 2.807 122.817 119.950 0.101 0.000 2.507 91 F HA 0.807 5.332 4.527 -0.003 0.000 0.325 91 F C -0.156 175.691 175.800 0.079 0.000 1.116 91 F CA -0.024 58.028 58.000 0.086 0.000 0.930 91 F CB 1.994 41.056 39.000 0.104 0.000 1.146 91 F HN 0.890 nan 8.300 nan 0.000 0.447 92 T N 2.581 116.655 114.554 -0.800 0.000 2.887 92 T HA 0.322 4.670 4.350 -0.004 0.000 0.288 92 T C 0.725 174.968 174.700 -0.762 0.000 1.021 92 T CA 0.095 61.854 62.100 -0.569 0.000 1.000 92 T CB 1.428 70.143 68.868 -0.255 0.000 1.034 92 T HN 0.777 nan 8.240 nan 0.000 0.467 93 T N 0.722 115.052 114.554 -0.373 0.000 3.129 93 T HA 0.333 4.681 4.350 -0.004 0.000 0.251 93 T C 1.047 175.668 174.700 -0.132 0.000 1.117 93 T CA 0.045 62.019 62.100 -0.210 0.000 1.034 93 T CB -0.143 68.688 68.868 -0.061 0.000 0.968 93 T HN 0.638 nan 8.240 nan 0.000 0.526 94 G N 0.379 109.098 108.800 -0.135 0.000 2.557 94 G HA2 0.531 4.489 3.960 -0.004 0.000 0.292 94 G HA3 0.531 4.489 3.960 -0.004 0.000 0.292 94 G C -0.352 174.506 174.900 -0.069 0.000 1.237 94 G CA -0.771 44.282 45.100 -0.077 0.000 0.978 94 G HN 0.414 nan 8.290 nan 0.000 0.498 95 E N -0.764 119.407 120.200 -0.048 0.000 2.602 95 E HA 0.116 4.464 4.350 -0.004 0.000 0.255 95 E C 1.225 177.804 176.600 -0.035 0.000 1.268 95 E CA -0.472 55.905 56.400 -0.038 0.000 1.007 95 E CB 1.037 30.717 29.700 -0.033 0.000 1.208 95 E HN 0.577 nan 8.360 nan 0.000 0.584 96 E N 0.398 120.581 120.200 -0.027 0.000 2.153 96 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 96 E C 1.848 178.437 176.600 -0.019 0.000 0.988 96 E CA 1.038 57.425 56.400 -0.022 0.000 0.811 96 E CB -0.194 29.496 29.700 -0.017 0.000 0.746 96 E HN 0.699 nan 8.360 nan 0.000 0.466 97 G N 1.431 110.219 108.800 -0.020 0.000 2.422 97 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 97 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 97 G C 1.564 176.461 174.900 -0.006 0.000 1.140 97 G CA 0.273 45.365 45.100 -0.013 0.000 0.775 97 G HN 0.130 nan 8.290 nan 0.000 0.545 98 L N 0.784 121.998 121.223 -0.015 0.000 2.044 98 L HA 0.178 4.515 4.340 -0.004 0.000 0.205 98 L C 2.636 179.495 176.870 -0.018 0.000 1.075 98 L CA 1.214 56.046 54.840 -0.014 0.000 0.747 98 L CB -0.475 41.569 42.059 -0.025 0.000 0.903 98 L HN 0.234 nan 8.230 nan 0.000 0.435 99 I N -0.331 120.222 120.570 -0.028 0.000 2.163 99 I HA -0.328 3.839 4.170 -0.004 0.000 0.243 99 I C 2.504 178.612 176.117 -0.014 0.000 1.085 99 I CA 1.679 62.961 61.300 -0.029 0.000 1.347 99 I CB -0.340 37.641 38.000 -0.032 0.000 1.044 99 I HN 0.410 nan 8.210 nan 0.000 0.408 100 E N 0.952 121.148 120.200 -0.007 0.000 2.049 100 E HA -0.262 4.086 4.350 -0.004 0.000 0.198 100 E C 2.119 178.726 176.600 0.012 0.000 1.007 100 E CA 1.531 57.933 56.400 0.002 0.000 0.809 100 E CB 0.106 29.808 29.700 0.005 0.000 0.749 100 E HN 0.342 nan 8.360 nan 0.000 0.450 101 E N 0.177 120.389 120.200 0.021 0.000 2.106 101 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 101 E C 2.325 178.924 176.600 -0.002 0.000 0.984 101 E CA 0.598 57.021 56.400 0.038 0.000 0.806 101 E CB -0.150 29.592 29.700 0.069 0.000 0.750 101 E HN 0.393 nan 8.360 nan 0.000 0.458 102 L N 0.503 121.716 121.223 -0.016 0.000 2.012 102 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 102 L C 2.740 179.592 176.870 -0.029 0.000 1.073 102 L CA 1.308 56.127 54.840 -0.034 0.000 0.748 102 L CB -0.362 41.677 42.059 -0.033 0.000 0.891 102 L HN 0.036 nan 8.230 nan 0.000 0.431 103 R N -0.070 120.421 120.500 -0.015 0.000 2.075 103 R HA -0.108 4.230 4.340 -0.004 0.000 0.232 103 R C 2.283 178.579 176.300 -0.007 0.000 1.126 103 R CA 1.164 57.258 56.100 -0.010 0.000 0.963 103 R CB -0.446 29.852 30.300 -0.003 0.000 0.858 103 R HN 0.360 nan 8.270 nan 0.000 0.435 104 L N 0.158 121.382 121.223 0.002 0.000 2.191 104 L HA -0.112 4.225 4.340 -0.004 0.000 0.212 104 L C 2.195 179.064 176.870 -0.000 0.000 1.103 104 L CA 0.980 55.828 54.840 0.014 0.000 0.769 104 L CB -0.343 41.742 42.059 0.044 0.000 0.908 104 L HN 0.172 nan 8.230 nan 0.000 0.438 105 A N -0.574 122.229 122.820 -0.029 0.000 2.259 105 A HA 0.322 4.640 4.320 -0.004 0.000 0.208 105 A C 1.707 179.258 177.584 -0.055 0.000 1.201 105 A CA 0.676 52.675 52.037 -0.062 0.000 0.824 105 A CB -0.494 18.437 19.000 -0.115 0.000 0.838 105 A HN 0.519 nan 8.150 nan 0.000 0.485 106 G N -1.295 107.484 108.800 -0.035 0.000 2.157 106 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.248 106 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.248 106 G C 0.142 175.021 174.900 -0.035 0.000 0.979 106 G CA 0.288 45.370 45.100 -0.031 0.000 0.650 106 G HN 0.447 nan 8.290 nan 0.000 0.529 107 L N 0.219 121.416 121.223 -0.044 0.000 2.453 107 L HA 0.567 4.905 4.340 -0.004 0.000 0.261 107 L C 0.784 177.644 176.870 -0.016 0.000 1.179 107 L CA -0.415 54.400 54.840 -0.043 0.000 0.813 107 L CB 0.903 42.922 42.059 -0.066 0.000 1.110 107 L HN 0.282 nan 8.230 nan 0.000 0.466 108 E N 2.125 122.324 120.200 -0.000 0.000 2.145 108 E HA 0.290 4.637 4.350 -0.004 0.000 0.270 108 E C -1.053 175.566 176.600 0.033 0.000 0.906 108 E CA -0.836 55.573 56.400 0.016 0.000 0.761 108 E CB 1.108 30.821 29.700 0.021 0.000 1.116 108 E HN 0.315 nan 8.360 nan 0.000 0.408 109 I N 6.233 126.823 120.570 0.032 0.000 2.379 109 I HA 0.124 4.292 4.170 -0.004 0.000 0.290 109 I C 0.535 176.696 176.117 0.074 0.000 1.063 109 I CA -0.192 61.137 61.300 0.049 0.000 1.351 109 I CB 0.008 38.025 38.000 0.029 0.000 1.410 109 I HN 0.355 nan 8.210 nan 0.000 0.505 110 V N 3.398 123.382 119.914 0.117 0.000 3.164 110 V HA 0.655 4.773 4.120 -0.004 0.000 0.313 110 V C -0.174 176.031 176.094 0.184 0.000 1.188 110 V CA -1.061 61.306 62.300 0.112 0.000 1.058 110 V CB 1.992 33.859 31.823 0.074 0.000 1.110 110 V HN 0.487 nan 8.190 nan 0.000 0.453 111 D N 0.226 120.680 120.400 0.089 0.000 2.368 111 D HA 0.159 4.796 4.640 -0.004 0.000 0.240 111 D C 0.778 177.027 176.300 -0.084 0.000 1.169 111 D CA 0.633 54.655 54.000 0.038 0.000 0.906 111 D CB 0.514 41.246 40.800 -0.114 0.000 1.187 111 D HN 0.899 nan 8.370 nan 0.000 0.435 112 Y N 0.279 120.361 120.300 -0.363 0.000 2.256 112 Y HA -0.182 4.365 4.550 -0.004 0.000 0.288 112 Y C 1.291 177.006 175.900 -0.309 0.000 1.155 112 Y CA 1.468 59.134 58.100 -0.724 0.000 1.203 112 Y CB -0.512 37.207 38.460 -1.234 0.000 0.980 112 Y HN 0.223 nan 8.280 nan 0.000 0.530 113 D N -0.056 119.814 120.400 -0.884 0.000 2.355 113 D HA -0.076 4.562 4.640 -0.004 0.000 0.218 113 D C 1.012 177.155 176.300 -0.261 0.000 1.004 113 D CA 0.779 54.447 54.000 -0.554 0.000 0.880 113 D CB -0.361 40.023 40.800 -0.694 0.000 0.911 113 D HN 0.681 nan 8.370 nan 0.000 0.528 114 E N -0.077 120.009 120.200 -0.191 0.000 2.447 114 E HA 0.297 4.645 4.350 -0.004 0.000 0.204 114 E C 0.542 177.136 176.600 -0.011 0.000 0.977 114 E CA -0.095 56.256 56.400 -0.081 0.000 0.950 114 E CB 0.636 30.301 29.700 -0.058 0.000 0.975 114 E HN 0.254 nan 8.360 nan 0.000 0.496 115 A N 1.599 124.431 122.820 0.020 0.000 2.498 115 A HA -0.041 4.276 4.320 -0.004 0.000 0.239 115 A C 0.635 178.273 177.584 0.090 0.000 1.068 115 A CA 0.109 52.211 52.037 0.108 0.000 0.766 115 A CB 0.203 19.323 19.000 0.200 0.000 1.003 115 A HN 0.174 nan 8.150 nan 0.000 0.497 116 E N 0.213 120.495 120.200 0.137 0.000 2.340 116 E HA 0.060 4.408 4.350 -0.004 0.000 0.194 116 E C -0.942 175.673 176.600 0.026 0.000 0.996 116 E CA 0.674 57.127 56.400 0.088 0.000 0.869 116 E CB 0.180 29.967 29.700 0.146 0.000 0.835 116 E HN 0.709 nan 8.360 nan 0.000 0.493 117 Y N 0.465 120.826 120.300 0.102 0.000 2.425 117 Y HA 0.350 4.898 4.550 -0.003 0.000 0.344 117 Y C -0.661 175.335 175.900 0.161 0.000 0.969 117 Y CA -1.418 56.759 58.100 0.128 0.000 1.052 117 Y CB 1.637 40.169 38.460 0.121 0.000 1.215 117 Y HN -0.076 nan 8.280 nan 0.000 0.451 118 L N 4.453 125.851 121.223 0.292 0.000 2.264 118 L HA 0.710 5.048 4.340 -0.004 0.000 0.289 118 L C -1.260 175.782 176.870 0.287 0.000 1.044 118 L CA -0.573 54.426 54.840 0.266 0.000 0.807 118 L CB 0.810 42.929 42.059 0.101 0.000 1.192 118 L HN 0.396 nan 8.230 nan 0.000 0.425 119 V N 6.340 126.374 119.914 0.199 0.000 2.350 119 V HA 0.406 4.524 4.120 -0.004 0.000 0.285 119 V C -0.236 175.910 176.094 0.086 0.000 1.014 119 V CA -0.681 61.709 62.300 0.150 0.000 0.831 119 V CB 1.509 33.380 31.823 0.080 0.000 1.000 119 V HN 0.523 nan 8.190 nan 0.000 0.433 120 V N 4.607 124.612 119.914 0.152 0.000 2.350 120 V HA 0.836 4.954 4.120 -0.004 0.000 0.276 120 V C 0.719 176.856 176.094 0.071 0.000 1.028 120 V CA 0.122 62.496 62.300 0.122 0.000 0.860 120 V CB 1.431 33.408 31.823 0.256 0.000 0.990 120 V HN 0.957 nan 8.190 nan 0.000 0.453 121 G N 2.861 111.674 108.800 0.022 0.000 2.574 121 G HA2 0.586 4.544 3.960 -0.004 0.000 0.299 121 G HA3 0.586 4.544 3.960 -0.004 0.000 0.299 121 G C -0.299 174.601 174.900 -0.000 0.000 1.298 121 G CA -0.402 44.702 45.100 0.008 0.000 0.952 121 G HN 0.808 nan 8.290 nan 0.000 0.477 122 S N 0.452 116.150 115.700 -0.003 0.000 2.563 122 S HA 0.308 4.776 4.470 -0.004 0.000 0.284 122 S C 0.007 174.597 174.600 -0.016 0.000 1.331 122 S CA -0.290 57.907 58.200 -0.005 0.000 1.047 122 S CB 1.126 64.318 63.200 -0.013 0.000 0.859 122 S HN 0.657 nan 8.310 nan 0.000 0.514 123 N N 0.558 119.253 118.700 -0.009 0.000 2.519 123 N HA 0.252 4.990 4.740 -0.004 0.000 0.291 123 N C 0.244 175.753 175.510 -0.000 0.000 1.107 123 N CA -0.628 52.415 53.050 -0.012 0.000 0.904 123 N CB 1.524 40.002 38.487 -0.014 0.000 1.500 123 N HN 0.677 nan 8.380 nan 0.000 0.510 124 R N 1.530 122.028 120.500 -0.003 0.000 2.285 124 R HA 0.051 4.388 4.340 -0.004 0.000 0.213 124 R C 0.389 176.696 176.300 0.012 0.000 1.068 124 R CA 0.927 57.030 56.100 0.006 0.000 1.004 124 R CB 0.333 30.634 30.300 0.002 0.000 0.873 124 R HN 0.397 nan 8.270 nan 0.000 0.467 125 K N 0.520 120.926 120.400 0.009 0.000 2.437 125 K HA 0.095 4.412 4.320 -0.004 0.000 0.205 125 K C -0.077 176.536 176.600 0.023 0.000 1.026 125 K CA -0.375 55.922 56.287 0.016 0.000 1.153 125 K CB 0.287 32.794 32.500 0.012 0.000 0.863 125 K HN -0.022 nan 8.250 nan 0.000 0.502 126 I N 2.942 123.526 120.570 0.023 0.000 2.815 126 I HA -0.133 4.034 4.170 -0.004 0.000 0.291 126 I C -0.139 176.005 176.117 0.046 0.000 1.209 126 I CA 0.467 61.785 61.300 0.029 0.000 1.431 126 I CB 0.147 38.163 38.000 0.027 0.000 1.351 126 I HN 0.318 nan 8.210 nan 0.000 0.585 127 N N 4.891 123.625 118.700 0.058 0.000 3.039 127 N HA 0.156 4.894 4.740 -0.004 0.000 0.257 127 N C 0.070 175.658 175.510 0.130 0.000 1.497 127 N CA -0.643 52.464 53.050 0.095 0.000 0.861 127 N CB -0.145 38.396 38.487 0.090 0.000 1.479 127 N HN 0.378 nan 8.380 nan 0.000 0.547 128 F N 0.418 120.370 119.950 0.004 0.000 2.134 128 F HA -0.025 4.499 4.527 -0.004 0.000 0.299 128 F C 2.276 178.069 175.800 -0.012 0.000 1.097 128 F CA 2.181 60.179 58.000 -0.004 0.000 1.264 128 F CB 0.065 39.062 39.000 -0.005 0.000 1.001 128 F HN 0.835 nan 8.300 nan 0.000 0.479 129 E N 0.210 120.478 120.200 0.115 0.000 2.051 129 E HA -0.190 4.158 4.350 -0.004 0.000 0.192 129 E C 1.137 177.703 176.600 -0.057 0.000 0.991 129 E CA 0.585 56.992 56.400 0.012 0.000 0.799 129 E CB -0.339 29.404 29.700 0.072 0.000 0.748 129 E HN 0.228 nan 8.360 nan 0.000 0.449 133 K N 2.020 122.122 120.400 -0.497 0.000 2.057 133 K HA 0.128 4.446 4.320 -0.004 0.000 0.207 133 K C 2.487 178.758 176.600 -0.549 0.000 1.049 133 K CA 1.460 57.240 56.287 -0.845 0.000 0.931 133 K CB -0.203 31.923 32.500 -0.624 0.000 0.714 133 K HN 0.345 nan 8.250 nan 0.000 0.440 134 A N 1.766 124.486 122.820 -0.167 0.000 1.877 134 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 134 A C 2.164 179.656 177.584 -0.155 0.000 1.186 134 A CA 1.244 53.260 52.037 -0.034 0.000 0.620 134 A CB -0.652 18.360 19.000 0.021 0.000 0.822 134 A HN 0.265 nan 8.150 nan 0.000 0.443 135 L N 0.081 121.193 121.223 -0.185 0.000 1.990 135 L HA -0.234 4.104 4.340 -0.004 0.000 0.213 135 L C 2.446 179.215 176.870 -0.170 0.000 1.072 135 L CA 2.426 57.165 54.840 -0.169 0.000 0.755 135 L CB -0.598 41.353 42.059 -0.180 0.000 0.889 135 L HN 0.383 nan 8.230 nan 0.000 0.432 136 R N -0.510 119.846 120.500 -0.240 0.000 2.081 136 R HA -0.074 4.264 4.340 -0.004 0.000 0.235 136 R C 2.295 178.556 176.300 -0.065 0.000 1.131 136 R CA 1.218 57.225 56.100 -0.155 0.000 0.960 136 R CB -0.717 29.454 30.300 -0.215 0.000 0.856 136 R HN 0.579 nan 8.270 nan 0.000 0.436 137 A N 0.580 123.344 122.820 -0.093 0.000 1.908 137 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 137 A C 2.380 179.926 177.584 -0.063 0.000 1.181 137 A CA 1.602 53.616 52.037 -0.039 0.000 0.627 137 A CB -1.010 17.967 19.000 -0.038 0.000 0.818 137 A HN 0.537 nan 8.150 nan 0.000 0.445 138 C N -0.758 118.470 119.300 -0.120 0.000 2.446 138 C HA 0.049 4.507 4.460 -0.004 0.000 0.277 138 C C 2.610 177.564 174.990 -0.059 0.000 1.275 138 C CA 1.033 59.968 59.018 -0.139 0.000 1.727 138 C CB -1.504 26.111 27.740 -0.208 0.000 2.010 138 C HN 0.594 nan 8.230 nan 0.000 0.486 139 L N 0.194 121.384 121.223 -0.056 0.000 2.201 139 L HA -0.069 4.269 4.340 -0.004 0.000 0.212 139 L C 2.842 179.700 176.870 -0.021 0.000 1.105 139 L CA 1.230 56.049 54.840 -0.035 0.000 0.775 139 L CB -0.592 41.443 42.059 -0.040 0.000 0.913 139 L HN 0.321 nan 8.230 nan 0.000 0.440 140 R N -0.031 120.459 120.500 -0.018 0.000 2.189 140 R HA -0.057 4.281 4.340 -0.004 0.000 0.223 140 R C 1.424 177.718 176.300 -0.010 0.000 1.092 140 R CA 0.788 56.882 56.100 -0.011 0.000 0.989 140 R CB -0.196 30.099 30.300 -0.007 0.000 0.876 140 R HN 0.499 nan 8.270 nan 0.000 0.457 141 G N 1.413 110.209 108.800 -0.007 0.000 2.141 141 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.242 141 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.242 141 G C 0.353 175.253 174.900 0.001 0.000 0.982 141 G CA 0.213 45.315 45.100 0.005 0.000 0.662 141 G HN 0.446 nan 8.290 nan 0.000 0.527 142 I N -1.517 119.047 120.570 -0.009 0.000 2.938 142 I HA 0.572 4.740 4.170 -0.004 0.000 0.285 142 I C 0.920 177.027 176.117 -0.017 0.000 1.182 142 I CA -0.817 60.463 61.300 -0.033 0.000 1.388 142 I CB 0.462 38.447 38.000 -0.025 0.000 1.390 142 I HN 0.197 nan 8.210 nan 0.000 0.600 143 R N 3.267 123.692 120.500 -0.125 0.000 2.570 143 R HA 0.056 4.394 4.340 -0.004 0.000 0.277 143 R C -1.370 174.985 176.300 0.091 0.000 1.039 143 R CA 0.057 56.090 56.100 -0.111 0.000 1.065 143 R CB 0.334 30.357 30.300 -0.461 0.000 0.964 143 R HN 0.695 nan 8.270 nan 0.000 0.428 144 Y N 7.086 127.402 120.300 0.027 0.000 2.327 144 Y HA 0.384 4.931 4.550 -0.004 0.000 0.325 144 Y C -1.527 174.430 175.900 0.095 0.000 0.999 144 Y CA -1.784 56.363 58.100 0.079 0.000 1.195 144 Y CB 0.817 39.313 38.460 0.059 0.000 1.132 144 Y HN 0.385 nan 8.280 nan 0.000 0.455 145 I N 5.385 126.179 120.570 0.374 0.000 2.441 145 I HA 0.719 4.887 4.170 -0.004 0.000 0.295 145 I C -0.116 176.083 176.117 0.136 0.000 0.994 145 I CA -0.952 60.434 61.300 0.144 0.000 1.144 145 I CB 1.264 39.368 38.000 0.175 0.000 1.314 145 I HN 0.738 nan 8.210 nan 0.000 0.445 146 A N 3.374 126.183 122.820 -0.018 0.000 2.350 146 A HA 0.588 4.906 4.320 -0.004 0.000 0.324 146 A C 0.948 178.515 177.584 -0.028 0.000 1.118 146 A CA -0.202 51.846 52.037 0.018 0.000 0.783 146 A CB 1.027 20.019 19.000 -0.012 0.000 1.236 146 A HN 0.866 nan 8.150 nan 0.000 0.457 147 T N -0.229 114.324 114.554 -0.002 0.000 2.746 147 T HA -0.045 4.303 4.350 -0.004 0.000 0.267 147 T C 0.601 175.285 174.700 -0.025 0.000 1.039 147 T CA 1.291 63.382 62.100 -0.015 0.000 1.142 147 T CB -0.507 68.361 68.868 -0.001 0.000 0.866 147 T HN 1.006 nan 8.240 nan 0.000 0.444 148 N N 0.212 118.902 118.700 -0.017 0.000 2.859 148 N HA 0.231 4.969 4.740 -0.004 0.000 0.250 148 N C -3.267 172.237 175.510 -0.010 0.000 1.341 148 N CA -1.588 51.452 53.050 -0.016 0.000 0.881 148 N CB 1.531 40.016 38.487 -0.004 0.000 1.516 148 N HN -0.036 nan 8.380 nan 0.000 0.503 149 P HA 0.148 nan 4.420 nan 0.000 0.261 149 P C -0.736 176.571 177.300 0.010 0.000 1.268 149 P CA 0.268 63.363 63.100 -0.008 0.000 0.833 149 P CB 0.365 32.051 31.700 -0.024 0.000 1.231 150 D N 1.131 121.544 120.400 0.020 0.000 2.493 150 D HA -0.004 4.633 4.640 -0.004 0.000 0.240 150 D C 1.180 177.509 176.300 0.049 0.000 1.142 150 D CA 0.392 54.415 54.000 0.038 0.000 0.872 150 D CB 1.477 42.311 40.800 0.057 0.000 1.173 150 D HN 0.087 nan 8.370 nan 0.000 0.467 151 R N 1.641 122.171 120.500 0.050 0.000 2.066 151 R HA 0.177 4.515 4.340 -0.004 0.000 0.224 151 R C 0.496 176.835 176.300 0.065 0.000 1.122 151 R CA 0.706 56.836 56.100 0.050 0.000 0.974 151 R CB 0.330 30.655 30.300 0.041 0.000 0.871 151 R HN 0.451 nan 8.270 nan 0.000 0.435 152 I N 0.073 120.690 120.570 0.079 0.000 2.569 152 I HA 0.199 4.366 4.170 -0.004 0.000 0.290 152 I C -1.363 174.841 176.117 0.145 0.000 1.088 152 I CA -1.023 60.332 61.300 0.091 0.000 1.047 152 I CB 2.502 40.532 38.000 0.049 0.000 1.237 152 I HN -0.112 nan 8.210 nan 0.000 0.421 153 F N 8.847 128.806 119.950 0.014 0.000 2.415 153 F HA 0.568 5.093 4.527 -0.003 0.000 0.348 153 F C -2.176 173.633 175.800 0.015 0.000 1.119 153 F CA -2.786 55.223 58.000 0.015 0.000 1.069 153 F CB 1.347 40.355 39.000 0.015 0.000 1.124 153 F HN 0.162 nan 8.300 nan 0.000 0.472 154 P HA 0.207 nan 4.420 nan 0.000 0.252 154 P C -0.821 175.995 177.300 -0.808 0.000 1.727 154 P CA 0.154 62.899 63.100 -0.592 0.000 1.134 154 P CB 0.187 31.648 31.700 -0.398 0.000 1.876 155 A N 2.877 125.401 122.820 -0.493 0.000 2.246 155 A HA 0.225 4.543 4.320 -0.004 0.000 0.291 155 A C 1.679 179.212 177.584 -0.086 0.000 1.103 155 A CA -0.405 51.508 52.037 -0.207 0.000 0.844 155 A CB 0.238 19.331 19.000 0.155 0.000 1.136 155 A HN 0.326 nan 8.150 nan 0.000 0.500 156 E N 0.680 120.884 120.200 0.006 0.000 2.119 156 E HA -0.259 4.089 4.350 -0.004 0.000 0.221 156 E C 1.001 177.597 176.600 -0.006 0.000 1.062 156 E CA 2.171 58.576 56.400 0.009 0.000 0.894 156 E CB -0.242 29.482 29.700 0.039 0.000 0.785 156 E HN 0.834 nan 8.360 nan 0.000 0.472 157 D N -0.834 119.570 120.400 0.006 0.000 2.328 157 D HA 0.157 4.794 4.640 -0.004 0.000 0.221 157 D C 0.870 177.165 176.300 -0.008 0.000 1.072 157 D CA 0.760 54.761 54.000 0.002 0.000 0.850 157 D CB 0.585 41.393 40.800 0.013 0.000 0.922 157 D HN 0.231 nan 8.370 nan 0.000 0.516 158 G N 0.631 109.416 108.800 -0.025 0.000 2.353 158 G HA2 0.032 3.990 3.960 -0.004 0.000 0.424 158 G HA3 0.032 3.990 3.960 -0.004 0.000 0.424 158 G C -3.204 171.673 174.900 -0.039 0.000 1.320 158 G CA -1.113 43.968 45.100 -0.032 0.000 0.995 158 G HN -0.016 nan 8.290 nan 0.000 0.580 159 P HA 0.621 nan 4.420 nan 0.000 0.271 159 P C -0.447 176.866 177.300 0.021 0.000 1.216 159 P CA -0.113 62.971 63.100 -0.026 0.000 0.776 159 P CB 1.043 32.733 31.700 -0.018 0.000 0.881 160 I N 3.973 124.582 120.570 0.066 0.000 2.785 160 I HA 0.449 4.617 4.170 -0.004 0.000 0.302 160 I C -2.446 173.736 176.117 0.109 0.000 1.069 160 I CA -2.919 58.444 61.300 0.104 0.000 1.045 160 I CB 2.305 40.412 38.000 0.178 0.000 1.236 160 I HN 0.214 nan 8.210 nan 0.000 0.429 161 P HA 0.246 nan 4.420 nan 0.000 0.268 161 P C -0.390 176.962 177.300 0.086 0.000 1.205 161 P CA -0.123 63.020 63.100 0.071 0.000 0.771 161 P CB 0.566 32.296 31.700 0.050 0.000 0.858 162 G N 0.649 109.498 108.800 0.082 0.000 2.828 162 G HA2 0.268 4.226 3.960 -0.004 0.000 0.244 162 G HA3 0.268 4.226 3.960 -0.004 0.000 0.244 162 G C 0.802 175.730 174.900 0.047 0.000 1.365 162 G CA -0.306 44.834 45.100 0.068 0.000 1.041 162 G HN 0.325 nan 8.290 nan 0.000 0.560 163 T N 0.302 114.878 114.554 0.037 0.000 2.881 163 T HA 0.050 4.397 4.350 -0.004 0.000 0.270 163 T C 1.645 176.377 174.700 0.053 0.000 1.068 163 T CA 1.097 63.219 62.100 0.038 0.000 1.131 163 T CB -0.480 68.405 68.868 0.028 0.000 0.871 163 T HN 0.681 nan 8.240 nan 0.000 0.479 167 I N 2.026 122.692 120.570 0.160 0.000 2.163 167 I HA -0.206 3.962 4.170 -0.004 0.000 0.243 167 I C 2.551 178.809 176.117 0.235 0.000 1.085 167 I CA 2.326 63.758 61.300 0.220 0.000 1.347 167 I CB -0.532 37.555 38.000 0.145 0.000 1.044 167 I HN 0.402 nan 8.210 nan 0.000 0.408 168 G N 0.221 109.130 108.800 0.182 0.000 2.402 168 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.216 168 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.216 168 G C 1.870 176.930 174.900 0.265 0.000 1.162 168 G CA 0.777 46.012 45.100 0.225 0.000 0.777 168 G HN 0.491 nan 8.290 nan 0.000 0.539 169 A N 0.737 123.658 122.820 0.168 0.000 1.883 169 A HA 0.034 4.352 4.320 -0.004 0.000 0.217 169 A C 2.448 180.141 177.584 0.181 0.000 1.186 169 A CA 1.418 53.540 52.037 0.142 0.000 0.624 169 A CB -0.496 18.549 19.000 0.075 0.000 0.822 169 A HN 0.349 nan 8.150 nan 0.000 0.444 170 L N -2.175 119.151 121.223 0.171 0.000 2.056 170 L HA -0.183 4.155 4.340 -0.004 0.000 0.207 170 L C 2.623 179.608 176.870 0.192 0.000 1.078 170 L CA 1.773 56.696 54.840 0.139 0.000 0.749 170 L CB -0.691 41.434 42.059 0.109 0.000 0.901 170 L HN 0.615 nan 8.230 nan 0.000 0.433 171 Y N -0.069 120.345 120.300 0.190 0.000 2.128 171 Y HA -0.249 4.298 4.550 -0.004 0.000 0.284 171 Y C 1.574 177.589 175.900 0.191 0.000 1.154 171 Y CA 0.656 58.863 58.100 0.179 0.000 1.149 171 Y CB -0.238 38.330 38.460 0.179 0.000 0.976 171 Y HN 0.076 nan 8.280 nan 0.000 0.505 175 G N 2.171 110.820 108.800 -0.252 0.000 2.205 175 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.261 175 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.261 175 G C 0.061 174.971 174.900 0.018 0.000 0.980 175 G CA 0.226 45.166 45.100 -0.267 0.000 0.632 175 G HN 0.828 nan 8.290 nan 0.000 0.533 176 R N 1.115 121.686 120.500 0.117 0.000 2.254 176 R HA 0.480 4.818 4.340 -0.004 0.000 0.318 176 R C 0.232 176.766 176.300 0.391 0.000 1.031 176 R CA -0.339 55.909 56.100 0.247 0.000 0.905 176 R CB 0.944 31.402 30.300 0.263 0.000 1.050 176 R HN 0.496 nan 8.270 nan 0.000 0.456 177 E N 3.288 123.655 120.200 0.278 0.000 2.280 177 E HA 0.243 4.591 4.350 -0.004 0.000 0.261 177 E C -2.242 174.246 176.600 -0.186 0.000 1.088 177 E CA -2.021 54.446 56.400 0.112 0.000 0.915 177 E CB 0.535 30.236 29.700 0.001 0.000 1.141 177 E HN 0.261 nan 8.360 nan 0.000 0.433 178 P HA -0.044 nan 4.420 nan 0.000 0.269 178 P C -0.190 176.844 177.300 -0.443 0.000 1.209 178 P CA 0.167 62.594 63.100 -1.121 0.000 0.776 178 P CB 0.479 31.679 31.700 -0.834 0.000 0.876 179 D N 0.538 120.759 120.400 -0.298 0.000 2.144 179 D HA -0.046 4.591 4.640 -0.004 0.000 0.199 179 D C 0.356 176.594 176.300 -0.103 0.000 0.984 179 D CA 1.575 55.517 54.000 -0.095 0.000 0.834 179 D CB 0.155 40.961 40.800 0.010 0.000 0.955 179 D HN 0.102 nan 8.370 nan 0.000 0.465 180 V N 1.015 120.831 119.914 -0.163 0.000 2.668 180 V HA 0.209 4.327 4.120 -0.004 0.000 0.304 180 V C -0.318 175.631 176.094 -0.241 0.000 1.071 180 V CA -0.836 61.343 62.300 -0.202 0.000 0.894 180 V CB 2.832 34.484 31.823 -0.285 0.000 1.008 180 V HN -0.287 nan 8.190 nan 0.000 0.425 181 V N 5.432 125.218 119.914 -0.213 0.000 2.394 181 V HA 0.300 4.418 4.120 -0.004 0.000 0.282 181 V C 0.865 176.842 176.094 -0.196 0.000 1.031 181 V CA -0.092 62.101 62.300 -0.179 0.000 0.881 181 V CB 1.573 33.316 31.823 -0.132 0.000 0.982 181 V HN 0.707 nan 8.190 nan 0.000 0.451 182 V N 3.879 123.680 119.914 -0.188 0.000 2.379 182 V HA 0.108 4.226 4.120 -0.004 0.000 0.243 182 V C 1.636 177.675 176.094 -0.092 0.000 1.035 182 V CA 1.548 63.737 62.300 -0.184 0.000 1.035 182 V CB -0.671 31.050 31.823 -0.170 0.000 0.673 182 V HN 0.930 nan 8.190 nan 0.000 0.457 183 G N -0.131 108.633 108.800 -0.060 0.000 2.651 183 G HA2 0.215 4.172 3.960 -0.004 0.000 0.260 183 G HA3 0.215 4.172 3.960 -0.004 0.000 0.260 183 G C -0.236 174.651 174.900 -0.023 0.000 1.216 183 G CA -0.508 44.577 45.100 -0.025 0.000 0.913 183 G HN 0.387 nan 8.290 nan 0.000 0.535 184 K N 1.151 121.547 120.400 -0.006 0.000 2.489 184 K HA 0.064 4.382 4.320 -0.004 0.000 0.278 184 K C -1.595 174.996 176.600 -0.016 0.000 1.000 184 K CA -0.679 55.604 56.287 -0.006 0.000 1.012 184 K CB 1.079 33.584 32.500 0.007 0.000 0.903 184 K HN 0.269 nan 8.250 nan 0.000 0.485 185 P HA -0.017 nan 4.420 nan 0.000 0.261 185 P C -0.109 177.177 177.300 -0.022 0.000 1.352 185 P CA 0.010 63.098 63.100 -0.020 0.000 0.891 185 P CB 0.461 32.146 31.700 -0.025 0.000 1.383 186 S N 0.716 116.397 115.700 -0.032 0.000 2.558 186 S HA -0.056 4.412 4.470 -0.004 0.000 0.291 186 S C 1.285 175.869 174.600 -0.026 0.000 1.306 186 S CA 0.131 58.307 58.200 -0.041 0.000 1.056 186 S CB 0.373 63.532 63.200 -0.068 0.000 0.836 186 S HN 0.030 nan 8.310 nan 0.000 0.504 187 E N 2.662 122.849 120.200 -0.021 0.000 2.274 187 E HA -0.048 4.300 4.350 -0.004 0.000 0.194 187 E C 1.840 178.442 176.600 0.004 0.000 0.996 187 E CA 0.696 57.093 56.400 -0.004 0.000 0.840 187 E CB -0.078 29.624 29.700 0.003 0.000 0.772 187 E HN 0.511 nan 8.360 nan 0.000 0.491 188 V N 1.342 121.245 119.914 -0.017 0.000 2.219 188 V HA -0.241 3.877 4.120 -0.004 0.000 0.248 188 V C 1.728 177.834 176.094 0.020 0.000 1.053 188 V CA 1.378 63.673 62.300 -0.008 0.000 1.009 188 V CB -0.369 31.373 31.823 -0.135 0.000 0.636 188 V HN 0.304 nan 8.190 nan 0.000 0.445 192 E N 2.122 122.359 120.200 0.061 0.000 2.106 192 E HA 0.006 4.353 4.350 -0.004 0.000 0.192 192 E C 1.699 178.337 176.600 0.063 0.000 0.984 192 E CA 1.880 58.324 56.400 0.073 0.000 0.806 192 E CB 0.001 29.761 29.700 0.100 0.000 0.750 192 E HN 0.368 nan 8.360 nan 0.000 0.458 193 A N 0.581 123.432 122.820 0.052 0.000 1.898 193 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 193 A C 2.301 179.896 177.584 0.019 0.000 1.181 193 A CA 1.280 53.340 52.037 0.037 0.000 0.620 193 A CB -0.726 18.291 19.000 0.029 0.000 0.819 193 A HN 0.339 nan 8.150 nan 0.000 0.442 194 L N -0.459 120.772 121.223 0.014 0.000 1.989 194 L HA -0.245 4.093 4.340 -0.004 0.000 0.211 194 L C 2.538 179.413 176.870 0.008 0.000 1.071 194 L CA 1.966 56.808 54.840 0.003 0.000 0.749 194 L CB -0.707 41.354 42.059 0.003 0.000 0.890 194 L HN 0.486 nan 8.230 nan 0.000 0.431 195 D N 0.559 120.970 120.400 0.019 0.000 2.104 195 D HA -0.209 4.428 4.640 -0.004 0.000 0.194 195 D C 2.247 178.561 176.300 0.023 0.000 0.994 195 D CA 1.526 55.539 54.000 0.022 0.000 0.830 195 D CB 0.058 40.877 40.800 0.031 0.000 0.959 195 D HN 0.305 nan 8.370 nan 0.000 0.452 196 I N 0.586 121.175 120.570 0.032 0.000 2.179 196 I HA -0.278 3.890 4.170 -0.004 0.000 0.242 196 I C 2.613 178.739 176.117 0.014 0.000 1.088 196 I CA 0.648 61.967 61.300 0.032 0.000 1.357 196 I CB -0.178 37.849 38.000 0.044 0.000 1.051 196 I HN 0.048 nan 8.210 nan 0.000 0.409 197 L N 0.491 121.716 121.223 0.004 0.000 2.191 197 L HA -0.083 4.254 4.340 -0.004 0.000 0.212 197 L C 1.538 178.404 176.870 -0.007 0.000 1.103 197 L CA 0.963 55.797 54.840 -0.009 0.000 0.769 197 L CB -0.842 41.203 42.059 -0.024 0.000 0.908 197 L HN 0.557 nan 8.230 nan 0.000 0.438 198 G N 0.696 109.495 108.800 -0.002 0.000 2.246 198 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.273 198 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.273 198 G C -0.188 174.706 174.900 -0.010 0.000 1.055 198 G CA 0.071 45.170 45.100 -0.003 0.000 0.851 198 G HN 0.249 nan 8.290 nan 0.000 0.500 199 L N -0.450 120.763 121.223 -0.016 0.000 2.388 199 L HA 0.520 4.858 4.340 -0.004 0.000 0.264 199 L C 0.063 176.919 176.870 -0.023 0.000 0.998 199 L CA -1.188 53.637 54.840 -0.025 0.000 0.817 199 L CB 1.843 43.877 42.059 -0.043 0.000 1.338 199 L HN 0.184 nan 8.230 nan 0.000 0.414 200 D N 0.939 121.325 120.400 -0.023 0.000 2.339 200 D HA 0.168 4.806 4.640 -0.004 0.000 0.245 200 D C 0.787 177.069 176.300 -0.030 0.000 1.115 200 D CA 0.230 54.218 54.000 -0.020 0.000 0.917 200 D CB 2.198 42.988 40.800 -0.016 0.000 1.192 200 D HN 0.680 nan 8.370 nan 0.000 0.428 201 A N 4.174 126.980 122.820 -0.023 0.000 1.986 201 A HA -0.239 4.078 4.320 -0.004 0.000 0.220 201 A C 2.004 179.568 177.584 -0.034 0.000 1.171 201 A CA 2.004 54.024 52.037 -0.028 0.000 0.640 201 A CB -0.524 18.467 19.000 -0.015 0.000 0.811 201 A HN 0.781 nan 8.150 nan 0.000 0.451 202 K N -1.053 119.332 120.400 -0.026 0.000 2.280 202 K HA -0.131 4.187 4.320 -0.004 0.000 0.202 202 K C 0.050 176.627 176.600 -0.038 0.000 1.047 202 K CA 1.601 57.874 56.287 -0.022 0.000 0.942 202 K CB -0.173 32.319 32.500 -0.014 0.000 0.739 202 K HN 0.287 nan 8.250 nan 0.000 0.457 203 D N 1.274 121.641 120.400 -0.056 0.000 2.388 203 D HA 0.130 4.768 4.640 -0.004 0.000 0.221 203 D C -0.623 175.588 176.300 -0.149 0.000 1.133 203 D CA 0.053 54.003 54.000 -0.083 0.000 0.831 203 D CB 0.884 41.645 40.800 -0.065 0.000 0.962 203 D HN -0.024 nan 8.370 nan 0.000 0.502 204 V N 0.616 120.441 119.914 -0.149 0.000 2.735 204 V HA 0.714 4.832 4.120 -0.004 0.000 0.310 204 V C -0.288 175.685 176.094 -0.202 0.000 1.061 204 V CA -1.068 61.099 62.300 -0.222 0.000 0.913 204 V CB 2.131 33.870 31.823 -0.142 0.000 1.005 204 V HN 0.062 nan 8.190 nan 0.000 0.428 205 A N 3.202 125.836 122.820 -0.311 0.000 2.350 205 A HA 0.882 5.199 4.320 -0.004 0.000 0.324 205 A C -0.970 176.609 177.584 -0.009 0.000 1.118 205 A CA -0.595 51.377 52.037 -0.107 0.000 0.783 205 A CB 1.747 20.730 19.000 -0.030 0.000 1.236 205 A HN 0.676 nan 8.150 nan 0.000 0.457 206 V N 2.710 122.656 119.914 0.054 0.000 2.370 206 V HA 0.447 4.565 4.120 -0.004 0.000 0.283 206 V C -0.347 175.812 176.094 0.108 0.000 1.023 206 V CA -0.353 61.986 62.300 0.067 0.000 0.857 206 V CB 1.220 33.068 31.823 0.043 0.000 0.985 206 V HN 0.643 nan 8.190 nan 0.000 0.443 207 V N 4.085 124.069 119.914 0.118 0.000 2.555 207 V HA 1.020 5.138 4.120 -0.004 0.000 0.302 207 V C 0.527 176.684 176.094 0.104 0.000 1.038 207 V CA 0.088 62.465 62.300 0.129 0.000 0.887 207 V CB 1.538 33.441 31.823 0.133 0.000 0.991 207 V HN 1.059 nan 8.190 nan 0.000 0.434 208 G N 2.426 111.286 108.800 0.100 0.000 2.488 208 G HA2 0.473 4.431 3.960 -0.004 0.000 0.301 208 G HA3 0.473 4.431 3.960 -0.004 0.000 0.301 208 G C -0.644 174.301 174.900 0.076 0.000 1.339 208 G CA 0.213 45.363 45.100 0.084 0.000 0.803 208 G HN 0.592 nan 8.290 nan 0.000 0.482 209 D N -1.523 118.915 120.400 0.064 0.000 2.433 209 D HA 0.101 4.739 4.640 -0.004 0.000 0.211 209 D C 0.249 176.572 176.300 0.039 0.000 1.114 209 D CA 0.322 54.355 54.000 0.055 0.000 0.837 209 D CB 0.644 41.476 40.800 0.054 0.000 0.984 209 D HN 0.386 nan 8.370 nan 0.000 0.505 210 Q N 0.508 120.323 119.800 0.025 0.000 2.325 210 Q HA 0.363 4.701 4.340 -0.004 0.000 0.270 210 Q C 0.988 176.963 176.000 -0.042 0.000 1.020 210 Q CA -0.628 55.168 55.803 -0.011 0.000 0.785 210 Q CB 2.880 31.603 28.738 -0.025 0.000 1.259 210 Q HN -0.068 nan 8.270 nan 0.000 0.452 211 I N 1.811 122.345 120.570 -0.060 0.000 2.179 211 I HA -0.244 3.923 4.170 -0.004 0.000 0.242 211 I C 1.668 177.689 176.117 -0.161 0.000 1.088 211 I CA 1.535 62.798 61.300 -0.061 0.000 1.357 211 I CB -0.445 37.571 38.000 0.027 0.000 1.051 211 I HN 0.777 nan 8.210 nan 0.000 0.409 212 D N 0.526 120.678 120.400 -0.415 0.000 2.371 212 D HA -0.065 4.573 4.640 -0.004 0.000 0.221 212 D C 1.742 177.927 176.300 -0.192 0.000 0.986 212 D CA 0.690 54.444 54.000 -0.410 0.000 0.899 212 D CB -0.137 40.193 40.800 -0.784 0.000 0.902 212 D HN 0.230 nan 8.370 nan 0.000 0.530 213 V N 0.679 120.515 119.914 -0.130 0.000 2.870 213 V HA -0.040 4.078 4.120 -0.004 0.000 0.232 213 V C 1.937 178.014 176.094 -0.028 0.000 1.161 213 V CA 0.911 63.175 62.300 -0.059 0.000 1.204 213 V CB 0.078 31.882 31.823 -0.033 0.000 1.003 213 V HN -0.000 nan 8.190 nan 0.000 0.499 214 D N 0.563 120.955 120.400 -0.014 0.000 2.120 214 D HA -0.074 4.563 4.640 -0.004 0.000 0.202 214 D C 2.125 178.434 176.300 0.014 0.000 0.972 214 D CA 1.293 55.301 54.000 0.014 0.000 0.837 214 D CB 0.077 40.898 40.800 0.034 0.000 0.989 214 D HN 0.256 nan 8.370 nan 0.000 0.469 215 V N 1.961 121.879 119.914 0.005 0.000 2.427 215 V HA -0.189 3.929 4.120 -0.004 0.000 0.248 215 V C 2.632 178.727 176.094 0.000 0.000 1.051 215 V CA 1.670 63.977 62.300 0.011 0.000 1.048 215 V CB -0.764 31.066 31.823 0.012 0.000 0.666 215 V HN 0.143 nan 8.190 nan 0.000 0.456 216 A N 0.163 122.973 122.820 -0.017 0.000 1.933 216 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 216 A C 2.438 180.017 177.584 -0.008 0.000 1.175 216 A CA 2.030 54.058 52.037 -0.016 0.000 0.628 216 A CB -0.732 18.250 19.000 -0.031 0.000 0.814 216 A HN 0.559 nan 8.150 nan 0.000 0.444 217 A N -0.440 122.376 122.820 -0.006 0.000 1.902 217 A HA 0.109 4.427 4.320 -0.004 0.000 0.217 217 A C 2.420 180.007 177.584 0.005 0.000 1.181 217 A CA 1.968 54.005 52.037 -0.000 0.000 0.623 217 A CB -1.391 17.613 19.000 0.005 0.000 0.818 217 A HN 0.722 nan 8.150 nan 0.000 0.443 218 G N -0.292 108.515 108.800 0.011 0.000 2.418 218 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.217 218 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.217 218 G C 1.616 176.521 174.900 0.009 0.000 1.158 218 G CA 0.969 46.078 45.100 0.014 0.000 0.771 218 G HN 0.474 nan 8.290 nan 0.000 0.545 219 K N 0.872 121.276 120.400 0.006 0.000 2.097 219 K HA -0.013 4.305 4.320 -0.004 0.000 0.206 219 K C 2.846 179.447 176.600 0.001 0.000 1.049 219 K CA 1.131 57.419 56.287 0.003 0.000 0.933 219 K CB -0.396 32.105 32.500 0.001 0.000 0.717 219 K HN 0.289 nan 8.250 nan 0.000 0.442 220 A N 1.686 124.506 122.820 -0.000 0.000 1.969 220 A HA -0.119 4.199 4.320 -0.004 0.000 0.218 220 A C 1.885 179.469 177.584 0.001 0.000 1.169 220 A CA 1.271 53.308 52.037 -0.001 0.000 0.635 220 A CB -0.410 18.588 19.000 -0.004 0.000 0.810 220 A HN 0.341 nan 8.150 nan 0.000 0.445 221 I N -3.533 117.038 120.570 0.002 0.000 3.883 221 I HA 0.463 4.631 4.170 -0.004 0.000 0.326 221 I C 1.177 177.294 176.117 -0.000 0.000 1.283 221 I CA -0.277 61.025 61.300 0.002 0.000 1.161 221 I CB -0.771 37.230 38.000 0.003 0.000 1.012 221 I HN 0.338 nan 8.210 nan 0.000 0.421 222 G N 0.812 109.612 108.800 0.000 0.000 2.198 222 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.257 222 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.257 222 G C 0.272 175.172 174.900 -0.001 0.000 1.042 222 G CA 0.126 45.226 45.100 -0.000 0.000 0.791 222 G HN 1.008 nan 8.290 nan 0.000 0.502 223 A N -0.424 122.397 122.820 0.001 0.000 2.312 223 A HA 0.759 5.077 4.320 -0.004 0.000 0.328 223 A C 0.410 178.006 177.584 0.019 0.000 1.158 223 A CA -0.454 51.583 52.037 -0.000 0.000 0.821 223 A CB 0.791 19.785 19.000 -0.011 0.000 1.170 223 A HN 0.451 nan 8.150 nan 0.000 0.490 224 E N 0.705 120.925 120.200 0.034 0.000 2.415 224 E HA 0.302 4.649 4.350 -0.004 0.000 0.262 224 E C 0.013 176.676 176.600 0.105 0.000 1.038 224 E CA 0.564 57.014 56.400 0.083 0.000 0.921 224 E CB 0.529 30.322 29.700 0.155 0.000 0.950 224 E HN 0.707 nan 8.360 nan 0.000 0.438 225 T N -1.652 112.980 114.554 0.129 0.000 2.863 225 T HA 0.559 4.907 4.350 -0.004 0.000 0.285 225 T C -0.508 174.321 174.700 0.215 0.000 1.009 225 T CA -0.904 61.273 62.100 0.129 0.000 0.989 225 T CB 1.341 70.251 68.868 0.069 0.000 1.004 225 T HN 0.126 nan 8.240 nan 0.000 0.455 226 V N 3.402 123.445 119.914 0.215 0.000 2.483 226 V HA 0.555 4.673 4.120 -0.004 0.000 0.297 226 V C -0.712 175.494 176.094 0.187 0.000 1.027 226 V CA -0.872 61.589 62.300 0.269 0.000 0.855 226 V CB 1.509 33.521 31.823 0.315 0.000 0.995 226 V HN 0.950 nan 8.190 nan 0.000 0.424 227 L N 7.213 128.529 121.223 0.155 0.000 2.295 227 L HA 0.810 5.147 4.340 -0.004 0.000 0.285 227 L C -0.146 176.806 176.870 0.137 0.000 1.035 227 L CA 0.002 54.910 54.840 0.113 0.000 0.806 227 L CB 1.760 43.859 42.059 0.068 0.000 1.214 227 L HN 0.602 nan 8.230 nan 0.000 0.426 228 V N 3.106 123.095 119.914 0.126 0.000 2.850 228 V HA 0.512 4.630 4.120 -0.004 0.000 0.315 228 V C 0.223 176.368 176.094 0.085 0.000 1.064 228 V CA -0.703 61.674 62.300 0.128 0.000 0.979 228 V CB 1.774 33.669 31.823 0.120 0.000 1.039 228 V HN 0.776 nan 8.190 nan 0.000 0.452 229 L N 1.494 122.764 121.223 0.078 0.000 2.965 229 L HA 0.197 4.535 4.340 -0.004 0.000 0.254 229 L C 1.738 178.631 176.870 0.040 0.000 1.220 229 L CA 0.536 55.408 54.840 0.052 0.000 1.023 229 L CB 0.199 42.286 42.059 0.048 0.000 1.355 229 L HN 0.999 nan 8.230 nan 0.000 0.545 230 T N -3.577 111.001 114.554 0.040 0.000 3.148 230 T HA 0.225 4.573 4.350 -0.004 0.000 0.253 230 T C 1.004 175.715 174.700 0.019 0.000 1.134 230 T CA 0.472 62.586 62.100 0.024 0.000 1.051 230 T CB 0.529 69.407 68.868 0.018 0.000 0.959 230 T HN 0.340 nan 8.240 nan 0.000 0.525 231 G N 0.615 109.431 108.800 0.027 0.000 3.340 231 G HA2 0.421 4.379 3.960 -0.004 0.000 0.176 231 G HA3 0.421 4.379 3.960 -0.004 0.000 0.176 231 G C 0.721 175.632 174.900 0.017 0.000 1.103 231 G CA 0.041 45.155 45.100 0.024 0.000 0.779 231 G HN 0.007 nan 8.290 nan 0.000 0.673 232 V N 1.276 121.202 119.914 0.019 0.000 2.392 232 V HA -0.043 4.075 4.120 -0.004 0.000 0.249 232 V C 1.435 177.542 176.094 0.021 0.000 1.059 232 V CA 1.993 64.300 62.300 0.012 0.000 1.051 232 V CB -0.777 31.055 31.823 0.015 0.000 0.658 232 V HN 0.517 nan 8.190 nan 0.000 0.455 233 T N 1.204 115.776 114.554 0.030 0.000 2.799 233 T HA 0.510 4.858 4.350 -0.004 0.000 0.286 233 T C 0.136 174.853 174.700 0.027 0.000 0.973 233 T CA -0.108 62.013 62.100 0.034 0.000 1.035 233 T CB 1.339 70.233 68.868 0.043 0.000 0.932 233 T HN 0.615 nan 8.240 nan 0.000 0.469 234 T N -0.040 114.527 114.554 0.021 0.000 2.910 234 T HA 0.536 4.884 4.350 -0.004 0.000 0.287 234 T C 1.156 175.865 174.700 0.014 0.000 1.050 234 T CA -1.050 61.060 62.100 0.016 0.000 1.011 234 T CB 1.799 70.673 68.868 0.010 0.000 1.195 234 T HN 0.275 nan 8.240 nan 0.000 0.540 235 R N 0.515 121.022 120.500 0.012 0.000 2.105 235 R HA -0.061 4.276 4.340 -0.004 0.000 0.239 235 R C 1.831 178.134 176.300 0.004 0.000 1.135 235 R CA 1.870 57.975 56.100 0.008 0.000 0.967 235 R CB -0.930 29.375 30.300 0.008 0.000 0.861 235 R HN 0.841 nan 8.270 nan 0.000 0.442 236 E N -0.432 119.770 120.200 0.003 0.000 2.216 236 E HA -0.074 4.274 4.350 -0.004 0.000 0.192 236 E C 0.914 177.513 176.600 -0.000 0.000 0.988 236 E CA 1.239 57.639 56.400 0.000 0.000 0.834 236 E CB -0.115 29.584 29.700 -0.001 0.000 0.772 236 E HN 0.552 nan 8.360 nan 0.000 0.479 237 N N 0.177 118.879 118.700 0.004 0.000 2.205 237 N HA -0.008 4.730 4.740 -0.004 0.000 0.201 237 N C 1.317 176.833 175.510 0.009 0.000 1.128 237 N CA -0.069 52.983 53.050 0.004 0.000 0.867 237 N CB -0.037 38.454 38.487 0.007 0.000 0.996 237 N HN 0.114 nan 8.380 nan 0.000 0.503 238 L N 1.418 122.647 121.223 0.010 0.000 1.989 238 L HA -0.130 4.208 4.340 -0.004 0.000 0.211 238 L C 1.257 178.132 176.870 0.008 0.000 1.071 238 L CA 2.072 56.921 54.840 0.014 0.000 0.749 238 L CB -0.842 41.222 42.059 0.007 0.000 0.890 238 L HN 0.045 nan 8.230 nan 0.000 0.431 239 D N -0.600 119.798 120.400 -0.002 0.000 2.123 239 D HA -0.185 4.453 4.640 -0.004 0.000 0.196 239 D C 1.295 177.587 176.300 -0.014 0.000 0.992 239 D CA 0.738 54.733 54.000 -0.009 0.000 0.833 239 D CB -0.139 40.653 40.800 -0.012 0.000 0.954 239 D HN 0.522 nan 8.370 nan 0.000 0.455 243 E N 1.660 121.841 120.200 -0.032 0.000 2.028 243 E HA -0.199 4.149 4.350 -0.004 0.000 0.191 243 E C 1.925 178.472 176.600 -0.090 0.000 0.988 243 E CA 1.648 58.019 56.400 -0.048 0.000 0.799 243 E CB -0.060 29.611 29.700 -0.048 0.000 0.755 243 E HN 0.209 nan 8.360 nan 0.000 0.447 244 R N 0.436 120.830 120.500 -0.175 0.000 2.112 244 R HA -0.179 4.159 4.340 -0.004 0.000 0.242 244 R C 2.060 178.152 176.300 -0.346 0.000 1.137 244 R CA 1.908 57.805 56.100 -0.339 0.000 0.944 244 R CB -0.358 29.595 30.300 -0.577 0.000 0.857 244 R HN 0.288 nan 8.270 nan 0.000 0.435 245 H N -1.797 117.271 119.070 -0.003 0.000 2.592 245 H HA 0.272 4.826 4.556 -0.004 0.000 0.265 245 H C 0.944 176.269 175.328 -0.004 0.000 0.955 245 H CA 0.713 56.759 56.048 -0.003 0.000 1.175 245 H CB 0.543 30.305 29.762 -0.000 0.000 1.433 245 H HN 0.515 nan 8.280 nan 0.000 0.537 246 G N 1.376 110.215 108.800 0.065 0.000 2.249 246 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.273 246 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.273 246 G C -0.068 174.857 174.900 0.041 0.000 1.036 246 G CA 0.417 45.539 45.100 0.037 0.000 0.824 246 G HN 0.288 nan 8.290 nan 0.000 0.504 247 L N -1.268 119.990 121.223 0.058 0.000 2.388 247 L HA 0.665 5.003 4.340 -0.004 0.000 0.264 247 L C 0.066 176.952 176.870 0.027 0.000 0.998 247 L CA -1.061 53.801 54.840 0.037 0.000 0.817 247 L CB 2.224 44.306 42.059 0.040 0.000 1.338 247 L HN -0.042 nan 8.230 nan 0.000 0.414 248 K N 2.686 123.089 120.400 0.004 0.000 2.324 248 K HA 0.523 4.840 4.320 -0.004 0.000 0.253 248 K C -2.557 174.031 176.600 -0.019 0.000 0.932 248 K CA -1.647 54.633 56.287 -0.011 0.000 0.799 248 K CB 2.596 35.078 32.500 -0.030 0.000 1.154 248 K HN 0.265 nan 8.250 nan 0.000 0.425 249 P HA 0.088 nan 4.420 nan 0.000 0.274 249 P C -0.317 176.933 177.300 -0.084 0.000 1.237 249 P CA -0.194 62.897 63.100 -0.016 0.000 0.793 249 P CB 0.855 32.564 31.700 0.015 0.000 0.977 250 D N -0.090 120.244 120.400 -0.110 0.000 2.178 250 D HA -0.079 4.558 4.640 -0.004 0.000 0.202 250 D C 0.126 176.026 176.300 -0.667 0.000 0.974 250 D CA 1.948 55.730 54.000 -0.363 0.000 0.841 250 D CB -0.092 40.508 40.800 -0.333 0.000 0.953 250 D HN 0.464 nan 8.370 nan 0.000 0.478 251 Y N -1.107 119.170 120.300 -0.038 0.000 2.524 251 Y HA 0.440 4.988 4.550 -0.004 0.000 0.347 251 Y C -0.337 175.444 175.900 -0.197 0.000 1.005 251 Y CA -1.096 56.915 58.100 -0.148 0.000 1.025 251 Y CB 2.150 40.565 38.460 -0.075 0.000 1.275 251 Y HN -0.429 nan 8.280 nan 0.000 0.460 252 V N 3.252 123.027 119.914 -0.231 0.000 2.588 252 V HA 0.555 4.673 4.120 -0.004 0.000 0.304 252 V C -1.112 174.702 176.094 -0.467 0.000 1.042 252 V CA -0.973 61.208 62.300 -0.200 0.000 0.877 252 V CB 1.453 33.205 31.823 -0.118 0.000 0.996 252 V HN 0.548 nan 8.190 nan 0.000 0.425 253 F N 1.754 121.744 119.950 0.067 0.000 2.599 253 F HA 0.523 5.048 4.527 -0.004 0.000 0.311 253 F C 1.237 177.054 175.800 0.028 0.000 1.076 253 F CA -0.898 57.126 58.000 0.041 0.000 0.937 253 F CB 1.958 40.974 39.000 0.026 0.000 1.282 253 F HN 0.314 nan 8.300 nan 0.000 0.460 254 N N 0.241 119.081 118.700 0.233 0.000 2.084 254 N HA -0.103 4.635 4.740 -0.004 0.000 0.190 254 N C 0.255 175.830 175.510 0.108 0.000 1.030 254 N CA 1.433 54.559 53.050 0.126 0.000 0.849 254 N CB 0.011 38.553 38.487 0.091 0.000 1.012 254 N HN 0.627 nan 8.380 nan 0.000 0.423 255 S N -1.703 114.062 115.700 0.109 0.000 2.671 255 S HA 0.326 4.793 4.470 -0.004 0.000 0.277 255 S C 0.579 175.186 174.600 0.012 0.000 1.165 255 S CA -0.811 57.420 58.200 0.053 0.000 0.822 255 S CB 1.196 64.404 63.200 0.013 0.000 1.150 255 S HN -0.031 nan 8.310 nan 0.000 0.479 256 L N 1.828 123.040 121.223 -0.018 0.000 2.083 256 L HA 0.068 4.406 4.340 -0.004 0.000 0.209 256 L C 2.530 179.305 176.870 -0.159 0.000 1.083 256 L CA 2.337 57.128 54.840 -0.083 0.000 0.752 256 L CB -0.836 41.193 42.059 -0.050 0.000 0.899 256 L HN 0.968 nan 8.230 nan 0.000 0.433 257 K N -0.319 120.014 120.400 -0.111 0.000 2.020 257 K HA -0.172 4.146 4.320 -0.004 0.000 0.212 257 K C 0.506 177.001 176.600 -0.175 0.000 1.050 257 K CA 1.518 57.733 56.287 -0.122 0.000 0.929 257 K CB -0.363 32.093 32.500 -0.074 0.000 0.714 257 K HN 0.372 nan 8.250 nan 0.000 0.443 261 E N 1.626 121.688 120.200 -0.231 0.000 2.204 261 E HA -0.108 4.240 4.350 -0.004 0.000 0.195 261 E C 1.933 178.458 176.600 -0.125 0.000 0.990 261 E CA 1.381 57.694 56.400 -0.145 0.000 0.821 261 E CB -0.090 29.547 29.700 -0.106 0.000 0.750 261 E HN 0.662 nan 8.360 nan 0.000 0.477 262 A N 0.595 123.304 122.820 -0.186 0.000 2.235 262 A HA 0.075 4.392 4.320 -0.004 0.000 0.208 262 A C 0.947 178.484 177.584 -0.079 0.000 1.172 262 A CA 0.206 52.187 52.037 -0.092 0.000 0.786 262 A CB -0.136 18.844 19.000 -0.033 0.000 0.804 262 A HN 0.037 nan 8.150 nan 0.000 0.479 263 L N 0.000 121.158 121.223 -0.108 0.000 2.949 263 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 263 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 263 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502