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 1xbv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI ELTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 L N 2.859 124.101 121.223 0.032 0.000 2.593 3 L HA 0.154 4.493 4.340 -0.001 0.000 0.287 3 L C -1.979 174.786 176.870 -0.175 0.000 1.243 3 L CA -0.980 53.843 54.840 -0.029 0.000 0.890 3 L CB -0.220 41.859 42.059 0.033 0.000 1.134 3 L HN 0.436 nan 8.230 nan 0.000 0.502 4 P HA -0.003 nan 4.420 nan 0.000 0.263 4 P C -0.219 176.944 177.300 -0.228 0.000 1.175 4 P CA 0.570 63.405 63.100 -0.441 0.000 0.761 4 P CB 0.485 31.754 31.700 -0.718 0.000 0.794 5 M N 2.129 121.579 119.600 -0.250 0.000 2.267 5 M HA 0.340 4.820 4.480 -0.001 0.000 0.303 5 M C 0.023 176.244 176.300 -0.132 0.000 1.164 5 M CA -0.641 54.555 55.300 -0.173 0.000 1.060 5 M CB 0.485 32.956 32.600 -0.214 0.000 1.455 5 M HN 0.163 nan 8.290 nan 0.000 0.483 6 L N 1.501 122.662 121.223 -0.104 0.000 2.333 6 L HA 0.403 4.742 4.340 -0.001 0.000 0.280 6 L C -0.886 175.897 176.870 -0.144 0.000 1.004 6 L CA -0.006 54.771 54.840 -0.105 0.000 0.820 6 L CB 1.659 43.666 42.059 -0.087 0.000 1.247 6 L HN 0.668 nan 8.230 nan 0.000 0.416 7 Q N 3.447 123.154 119.800 -0.156 0.000 2.333 7 Q HA 0.561 4.901 4.340 -0.001 0.000 0.267 7 Q C -1.752 174.146 176.000 -0.171 0.000 1.012 7 Q CA -0.691 55.019 55.803 -0.155 0.000 0.824 7 Q CB 2.324 30.989 28.738 -0.121 0.000 1.290 7 Q HN 0.620 nan 8.270 nan 0.000 0.449 8 V N 3.371 123.187 119.914 -0.164 0.000 2.407 8 V HA 0.711 4.830 4.120 -0.001 0.000 0.278 8 V C -0.657 175.363 176.094 -0.123 0.000 1.037 8 V CA -0.224 61.985 62.300 -0.152 0.000 0.900 8 V CB 1.023 32.760 31.823 -0.143 0.000 0.983 8 V HN 0.886 nan 8.190 nan 0.000 0.459 9 A N 7.575 130.330 122.820 -0.108 0.000 2.302 9 A HA 0.613 4.932 4.320 -0.001 0.000 0.295 9 A C -0.225 177.317 177.584 -0.070 0.000 1.235 9 A CA -0.467 51.520 52.037 -0.084 0.000 0.876 9 A CB 0.096 19.050 19.000 -0.075 0.000 1.133 9 A HN 0.904 nan 8.150 nan 0.000 0.533 10 L N 3.384 124.567 121.223 -0.066 0.000 2.358 10 L HA 0.211 4.551 4.340 -0.001 0.000 0.274 10 L C -0.361 176.477 176.870 -0.054 0.000 1.136 10 L CA -0.269 54.536 54.840 -0.058 0.000 0.970 10 L CB 0.227 42.251 42.059 -0.058 0.000 1.314 10 L HN 0.593 nan 8.230 nan 0.000 0.427 11 D N 1.703 122.077 120.400 -0.044 0.000 3.072 11 D HA 0.140 4.779 4.640 -0.001 0.000 0.250 11 D C 0.047 176.324 176.300 -0.037 0.000 1.304 11 D CA 0.119 54.098 54.000 -0.036 0.000 0.861 11 D CB 0.239 41.025 40.800 -0.022 0.000 1.062 11 D HN 0.443 nan 8.370 nan 0.000 0.481 12 N N 0.468 119.138 118.700 -0.050 0.000 2.487 12 N HA 0.129 4.868 4.740 -0.001 0.000 0.292 12 N C 1.097 176.571 175.510 -0.061 0.000 1.108 12 N CA -0.314 52.702 53.050 -0.056 0.000 0.956 12 N CB 1.817 40.258 38.487 -0.077 0.000 1.176 12 N HN 0.105 nan 8.380 nan 0.000 0.484 13 Q N -0.280 119.487 119.800 -0.055 0.000 2.389 13 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 13 Q C 0.286 176.246 176.000 -0.067 0.000 0.944 13 Q CA 0.742 56.514 55.803 -0.053 0.000 0.908 13 Q CB 0.311 29.026 28.738 -0.039 0.000 1.002 13 Q HN 0.695 nan 8.270 nan 0.000 0.493 14 T N -3.962 110.541 114.554 -0.086 0.000 2.896 14 T HA 0.335 4.684 4.350 -0.001 0.000 0.297 14 T C 0.738 175.327 174.700 -0.185 0.000 1.108 14 T CA -0.847 61.188 62.100 -0.108 0.000 1.004 14 T CB 1.307 70.125 68.868 -0.083 0.000 1.159 14 T HN -0.255 nan 8.240 nan 0.000 0.499 15 M N 1.829 121.284 119.600 -0.243 0.000 2.117 15 M HA -0.041 4.438 4.480 -0.001 0.000 0.262 15 M C 2.078 177.968 176.300 -0.683 0.000 1.065 15 M CA 1.674 56.665 55.300 -0.515 0.000 1.114 15 M CB -1.394 30.915 32.600 -0.486 0.000 1.361 15 M HN 0.921 nan 8.290 nan 0.000 0.408 16 D N -1.280 118.937 120.400 -0.305 0.000 2.144 16 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 16 D C 1.981 178.229 176.300 -0.086 0.000 0.984 16 D CA 1.689 55.618 54.000 -0.119 0.000 0.834 16 D CB -0.484 40.316 40.800 0.000 0.000 0.955 16 D HN 0.317 nan 8.370 nan 0.000 0.465 17 S N 0.664 116.300 115.700 -0.108 0.000 2.356 17 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 17 S C 2.281 176.835 174.600 -0.078 0.000 1.032 17 S CA 1.671 59.830 58.200 -0.068 0.000 1.005 17 S CB -0.478 62.686 63.200 -0.061 0.000 0.867 17 S HN 0.431 nan 8.310 nan 0.000 0.449 18 A N 0.389 123.110 122.820 -0.163 0.000 1.908 18 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 18 A C 1.973 179.555 177.584 -0.003 0.000 1.181 18 A CA 1.773 53.731 52.037 -0.133 0.000 0.627 18 A CB -1.136 17.734 19.000 -0.217 0.000 0.818 18 A HN 0.696 nan 8.150 nan 0.000 0.445 19 Y N 0.245 120.562 120.300 0.029 0.000 2.352 19 Y HA -0.088 4.461 4.550 -0.002 0.000 0.292 19 Y C 2.255 178.177 175.900 0.037 0.000 1.136 19 Y CA 0.751 58.882 58.100 0.051 0.000 1.227 19 Y CB -0.859 37.629 38.460 0.046 0.000 0.991 19 Y HN 0.487 nan 8.280 nan 0.000 0.545 20 E N -0.769 119.521 120.200 0.151 0.000 2.160 20 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 20 E C 1.858 178.498 176.600 0.066 0.000 0.991 20 E CA 1.743 58.196 56.400 0.089 0.000 0.810 20 E CB -0.090 29.640 29.700 0.050 0.000 0.742 20 E HN 0.393 nan 8.360 nan 0.000 0.466 21 T N -0.146 114.442 114.554 0.057 0.000 2.814 21 T HA -0.110 4.240 4.350 -0.001 0.000 0.254 21 T C 2.215 176.932 174.700 0.028 0.000 1.037 21 T CA 1.621 63.737 62.100 0.027 0.000 1.143 21 T CB -0.373 68.495 68.868 -0.000 0.000 0.866 21 T HN 0.372 nan 8.240 nan 0.000 0.431 22 T N 2.311 116.907 114.554 0.070 0.000 2.833 22 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 22 T C 1.990 176.711 174.700 0.035 0.000 1.054 22 T CA 1.250 63.355 62.100 0.008 0.000 1.135 22 T CB -0.470 68.454 68.868 0.093 0.000 0.869 22 T HN 0.572 nan 8.240 nan 0.000 0.466 23 R N 1.181 121.753 120.500 0.119 0.000 2.152 23 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 23 R C 2.220 178.551 176.300 0.052 0.000 1.117 23 R CA 1.215 57.378 56.100 0.105 0.000 0.981 23 R CB -0.772 29.585 30.300 0.094 0.000 0.870 23 R HN 0.404 nan 8.270 nan 0.000 0.451 24 L N 0.502 121.742 121.223 0.029 0.000 2.145 24 L HA 0.091 4.430 4.340 -0.001 0.000 0.201 24 L C 1.693 178.556 176.870 -0.012 0.000 1.075 24 L CA 0.534 55.381 54.840 0.011 0.000 0.773 24 L CB -0.107 41.959 42.059 0.013 0.000 0.936 24 L HN 0.297 nan 8.230 nan 0.000 0.451 25 I N -3.860 116.683 120.570 -0.044 0.000 4.154 25 I HA 0.376 4.545 4.170 -0.001 0.000 0.334 25 I C 1.987 178.024 176.117 -0.133 0.000 1.371 25 I CA -0.131 61.128 61.300 -0.069 0.000 1.110 25 I CB -0.649 37.313 38.000 -0.064 0.000 1.085 25 I HN -0.088 nan 8.210 nan 0.000 0.398 26 A N 1.098 123.796 122.820 -0.204 0.000 1.948 26 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 26 A C 1.899 179.365 177.584 -0.197 0.000 1.177 26 A CA 1.810 53.625 52.037 -0.370 0.000 0.636 26 A CB -0.461 18.119 19.000 -0.699 0.000 0.815 26 A HN 0.468 nan 8.150 nan 0.000 0.449 27 E N -0.246 119.908 120.200 -0.077 0.000 2.444 27 E HA 0.050 4.400 4.350 -0.001 0.000 0.191 27 E C 0.522 177.109 176.600 -0.021 0.000 1.041 27 E CA 0.116 56.511 56.400 -0.009 0.000 0.883 27 E CB 0.223 29.945 29.700 0.035 0.000 1.024 27 E HN 0.644 nan 8.360 nan 0.000 0.470 28 E N 0.140 120.312 120.200 -0.047 0.000 2.526 28 E HA 0.079 4.428 4.350 -0.001 0.000 0.208 28 E C 0.947 177.518 176.600 -0.049 0.000 0.997 28 E CA 0.025 56.405 56.400 -0.033 0.000 0.961 28 E CB 1.201 30.887 29.700 -0.023 0.000 1.030 28 E HN 0.090 nan 8.360 nan 0.000 0.483 29 V N -2.232 117.631 119.914 -0.086 0.000 3.126 29 V HA 0.449 4.568 4.120 -0.001 0.000 0.314 29 V C 0.359 176.381 176.094 -0.120 0.000 1.138 29 V CA -0.780 61.455 62.300 -0.107 0.000 1.034 29 V CB 2.295 34.033 31.823 -0.141 0.000 1.075 29 V HN -0.275 nan 8.190 nan 0.000 0.442 30 D N 0.524 120.845 120.400 -0.131 0.000 2.262 30 D HA 0.296 4.935 4.640 -0.001 0.000 0.212 30 D C 0.333 176.510 176.300 -0.205 0.000 0.964 30 D CA 1.329 55.242 54.000 -0.145 0.000 0.875 30 D CB 0.793 41.513 40.800 -0.134 0.000 0.996 30 D HN 0.536 nan 8.370 nan 0.000 0.497 31 I N 1.405 121.843 120.570 -0.220 0.000 2.465 31 I HA 0.269 4.438 4.170 -0.001 0.000 0.291 31 I C -0.428 175.551 176.117 -0.229 0.000 1.014 31 I CA -0.571 60.567 61.300 -0.270 0.000 1.093 31 I CB 2.841 40.671 38.000 -0.283 0.000 1.267 31 I HN -0.303 nan 8.210 nan 0.000 0.431 32 I N 5.658 126.086 120.570 -0.236 0.000 2.307 32 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 32 I C 0.183 176.211 176.117 -0.148 0.000 1.021 32 I CA -0.308 60.878 61.300 -0.189 0.000 1.224 32 I CB 1.022 38.904 38.000 -0.197 0.000 1.376 32 I HN 0.637 nan 8.210 nan 0.000 0.470 33 E N 6.906 127.034 120.200 -0.119 0.000 2.174 33 E HA 0.297 4.647 4.350 -0.001 0.000 0.282 33 E C -1.129 175.427 176.600 -0.073 0.000 0.992 33 E CA -0.689 55.657 56.400 -0.090 0.000 0.803 33 E CB 1.586 31.240 29.700 -0.075 0.000 1.090 33 E HN 0.356 nan 8.360 nan 0.000 0.396 34 V N 5.074 124.948 119.914 -0.068 0.000 2.397 34 V HA 0.209 4.328 4.120 -0.001 0.000 0.262 34 V C 1.039 177.097 176.094 -0.060 0.000 1.047 34 V CA 0.062 62.325 62.300 -0.061 0.000 1.003 34 V CB 0.398 32.182 31.823 -0.064 0.000 1.037 34 V HN 0.763 nan 8.190 nan 0.000 0.480 35 G N 3.720 112.487 108.800 -0.055 0.000 2.594 35 G HA2 0.222 4.181 3.960 -0.001 0.000 0.243 35 G HA3 0.222 4.181 3.960 -0.001 0.000 0.243 35 G C 1.075 175.949 174.900 -0.043 0.000 1.229 35 G CA 0.176 45.248 45.100 -0.045 0.000 0.843 35 G HN 0.666 nan 8.290 nan 0.000 0.578 36 T N 1.556 116.091 114.554 -0.032 0.000 2.699 36 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 36 T C 2.431 177.110 174.700 -0.035 0.000 1.036 36 T CA 1.493 63.573 62.100 -0.034 0.000 1.147 36 T CB -0.220 68.635 68.868 -0.023 0.000 0.862 36 T HN 0.403 nan 8.240 nan 0.000 0.446 37 I N 0.361 120.912 120.570 -0.030 0.000 2.264 37 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 37 I C 2.255 178.347 176.117 -0.042 0.000 1.111 37 I CA 0.842 62.123 61.300 -0.032 0.000 1.382 37 I CB -0.297 37.687 38.000 -0.027 0.000 1.060 37 I HN 0.161 nan 8.210 nan 0.000 0.418 38 L N -0.001 121.192 121.223 -0.050 0.000 2.131 38 L HA -0.131 4.208 4.340 -0.001 0.000 0.206 38 L C 2.450 179.285 176.870 -0.059 0.000 1.087 38 L CA 1.656 56.459 54.840 -0.062 0.000 0.767 38 L CB -0.566 41.450 42.059 -0.072 0.000 0.917 38 L HN 0.266 nan 8.230 nan 0.000 0.441 39 C N -1.594 117.672 119.300 -0.056 0.000 2.429 39 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 39 C C 2.714 177.674 174.990 -0.049 0.000 1.262 39 C CA 1.052 60.036 59.018 -0.057 0.000 1.733 39 C CB -0.804 26.900 27.740 -0.060 0.000 2.010 39 C HN 0.448 nan 8.230 nan 0.000 0.483 40 V N 0.882 120.770 119.914 -0.044 0.000 2.591 40 V HA 0.001 4.120 4.120 -0.001 0.000 0.249 40 V C 2.556 178.627 176.094 -0.037 0.000 1.053 40 V CA 2.148 64.425 62.300 -0.038 0.000 1.068 40 V CB -1.256 30.547 31.823 -0.034 0.000 0.689 40 V HN 0.657 nan 8.190 nan 0.000 0.462 41 G N -0.633 108.142 108.800 -0.041 0.000 2.394 41 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.214 41 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.214 41 G C 1.414 176.288 174.900 -0.043 0.000 1.176 41 G CA 0.559 45.634 45.100 -0.042 0.000 0.786 41 G HN 0.496 nan 8.290 nan 0.000 0.533 42 E N -0.085 120.086 120.200 -0.049 0.000 2.490 42 E HA 0.254 4.603 4.350 -0.001 0.000 0.209 42 E C 1.464 178.040 176.600 -0.040 0.000 0.971 42 E CA 0.484 56.855 56.400 -0.047 0.000 0.988 42 E CB 1.062 30.725 29.700 -0.062 0.000 1.029 42 E HN 0.402 nan 8.360 nan 0.000 0.496 43 G N 1.153 109.927 108.800 -0.042 0.000 2.697 43 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.240 43 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.240 43 G C 0.737 175.610 174.900 -0.046 0.000 1.346 43 G CA -0.079 44.996 45.100 -0.042 0.000 0.887 43 G HN 0.153 nan 8.290 nan 0.000 0.569 44 V N 1.701 121.586 119.914 -0.048 0.000 3.141 44 V HA -0.076 4.043 4.120 -0.001 0.000 0.265 44 V C 2.926 178.993 176.094 -0.046 0.000 1.126 44 V CA 2.810 65.075 62.300 -0.058 0.000 1.141 44 V CB -0.729 31.055 31.823 -0.066 0.000 0.743 44 V HN 0.845 nan 8.190 nan 0.000 0.492 45 R N 0.766 121.247 120.500 -0.032 0.000 2.159 45 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 45 R C 2.063 178.355 176.300 -0.013 0.000 1.131 45 R CA 1.760 57.849 56.100 -0.018 0.000 0.982 45 R CB -0.843 29.451 30.300 -0.011 0.000 0.868 45 R HN 0.415 nan 8.270 nan 0.000 0.453 46 A N 1.292 124.095 122.820 -0.027 0.000 1.933 46 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 46 A C 2.362 179.940 177.584 -0.009 0.000 1.175 46 A CA 1.557 53.580 52.037 -0.024 0.000 0.628 46 A CB -0.453 18.516 19.000 -0.052 0.000 0.814 46 A HN 0.191 nan 8.150 nan 0.000 0.444 47 V N -0.072 119.821 119.914 -0.035 0.000 2.307 47 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 47 V C 2.626 178.705 176.094 -0.024 0.000 1.045 47 V CA 2.238 64.512 62.300 -0.045 0.000 1.024 47 V CB -0.821 30.948 31.823 -0.090 0.000 0.651 47 V HN 0.663 nan 8.190 nan 0.000 0.449 48 R N 0.043 120.530 120.500 -0.022 0.000 2.083 48 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 48 R C 2.037 178.338 176.300 0.002 0.000 1.137 48 R CA 2.226 58.319 56.100 -0.010 0.000 0.951 48 R CB -0.334 29.961 30.300 -0.009 0.000 0.851 48 R HN 0.503 nan 8.270 nan 0.000 0.434 49 D N 0.270 120.684 120.400 0.024 0.000 2.117 49 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 49 D C 1.961 178.288 176.300 0.044 0.000 0.982 49 D CA 0.947 54.974 54.000 0.045 0.000 0.828 49 D CB -0.089 40.785 40.800 0.124 0.000 0.967 49 D HN 0.240 nan 8.370 nan 0.000 0.464 50 L N 0.263 121.542 121.223 0.093 0.000 2.056 50 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 50 L C 2.295 179.204 176.870 0.066 0.000 1.078 50 L CA 0.979 55.904 54.840 0.141 0.000 0.749 50 L CB -0.204 41.963 42.059 0.180 0.000 0.901 50 L HN -0.057 nan 8.230 nan 0.000 0.433 51 K N 0.510 120.923 120.400 0.022 0.000 2.097 51 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 51 K C 1.998 178.578 176.600 -0.033 0.000 1.049 51 K CA 1.504 57.789 56.287 -0.002 0.000 0.933 51 K CB -0.318 32.175 32.500 -0.010 0.000 0.717 51 K HN 0.235 nan 8.250 nan 0.000 0.442 52 A N 0.401 123.189 122.820 -0.054 0.000 1.933 52 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 52 A C 2.148 179.630 177.584 -0.170 0.000 1.175 52 A CA 1.490 53.477 52.037 -0.083 0.000 0.628 52 A CB -0.600 18.358 19.000 -0.069 0.000 0.814 52 A HN 0.325 nan 8.150 nan 0.000 0.444 53 L N -2.551 118.482 121.223 -0.317 0.000 2.156 53 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 53 L C 0.329 176.760 176.870 -0.732 0.000 1.095 53 L CA 0.805 55.240 54.840 -0.675 0.000 0.770 53 L CB -0.082 41.279 42.059 -1.163 0.000 0.914 53 L HN 0.512 nan 8.230 nan 0.000 0.439 54 Y N -1.761 118.517 120.300 -0.037 0.000 2.501 54 Y HA 0.254 4.804 4.550 -0.001 0.000 0.331 54 Y C -1.760 174.034 175.900 -0.177 0.000 0.950 54 Y CA -2.537 55.494 58.100 -0.114 0.000 1.120 54 Y CB -0.236 38.105 38.460 -0.198 0.000 1.154 54 Y HN -0.044 nan 8.280 nan 0.000 0.630 55 P HA -0.168 nan 4.420 nan 0.000 0.226 55 P C 1.084 178.418 177.300 0.057 0.000 1.153 55 P CA 1.635 64.766 63.100 0.052 0.000 0.777 55 P CB 0.130 31.871 31.700 0.068 0.000 0.794 56 H N -1.536 117.550 119.070 0.027 0.000 2.548 56 H HA 0.203 4.758 4.556 -0.002 0.000 0.268 56 H C 0.268 175.589 175.328 -0.010 0.000 0.975 56 H CA 0.222 56.276 56.048 0.010 0.000 1.195 56 H CB -0.190 29.581 29.762 0.014 0.000 1.397 56 H HN -0.026 nan 8.280 nan 0.000 0.572 57 K N 1.507 121.641 120.400 -0.442 0.000 2.095 57 K HA 0.356 4.676 4.320 -0.001 0.000 0.252 57 K C 0.269 176.719 176.600 -0.250 0.000 0.977 57 K CA -1.038 55.046 56.287 -0.339 0.000 0.900 57 K CB 1.863 34.125 32.500 -0.396 0.000 1.060 57 K HN 0.072 nan 8.250 nan 0.000 0.449 58 I N 1.757 122.146 120.570 -0.301 0.000 2.587 58 I HA -0.020 4.149 4.170 -0.001 0.000 0.284 58 I C -0.062 175.825 176.117 -0.383 0.000 1.134 58 I CA -0.247 60.796 61.300 -0.429 0.000 1.410 58 I CB 0.367 37.953 38.000 -0.690 0.000 1.392 58 I HN -0.022 nan 8.210 nan 0.000 0.545 59 V N 8.030 127.756 119.914 -0.313 0.000 2.384 59 V HA 0.369 4.488 4.120 -0.001 0.000 0.287 59 V C -0.187 175.777 176.094 -0.217 0.000 1.020 59 V CA -0.629 61.540 62.300 -0.219 0.000 0.850 59 V CB 1.748 33.498 31.823 -0.122 0.000 0.987 59 V HN 0.486 nan 8.190 nan 0.000 0.436 60 L N 4.815 125.937 121.223 -0.169 0.000 2.296 60 L HA 0.875 5.214 4.340 -0.001 0.000 0.286 60 L C 0.297 177.123 176.870 -0.073 0.000 1.023 60 L CA -0.319 54.480 54.840 -0.068 0.000 0.812 60 L CB 1.376 43.441 42.059 0.011 0.000 1.223 60 L HN 0.716 nan 8.230 nan 0.000 0.421 61 A N 3.156 125.920 122.820 -0.093 0.000 2.280 61 A HA 0.273 4.592 4.320 -0.001 0.000 0.320 61 A C -0.422 177.108 177.584 -0.091 0.000 1.366 61 A CA -0.495 51.471 52.037 -0.119 0.000 0.938 61 A CB 0.231 19.115 19.000 -0.193 0.000 1.157 61 A HN 0.716 nan 8.150 nan 0.000 0.536 62 D N 3.376 123.735 120.400 -0.068 0.000 2.713 62 D HA 0.396 5.036 4.640 -0.001 0.000 0.229 62 D C 1.151 177.414 176.300 -0.062 0.000 1.136 62 D CA 0.524 54.491 54.000 -0.054 0.000 1.010 62 D CB 0.267 41.045 40.800 -0.038 0.000 1.084 62 D HN 0.468 nan 8.370 nan 0.000 0.495 63 A N 2.309 125.081 122.820 -0.080 0.000 2.123 63 A HA -0.007 4.313 4.320 -0.001 0.000 0.214 63 A C 1.140 178.683 177.584 -0.068 0.000 1.152 63 A CA 0.151 52.141 52.037 -0.078 0.000 0.728 63 A CB -0.250 18.692 19.000 -0.096 0.000 0.814 63 A HN 0.515 nan 8.150 nan 0.000 0.464 64 K N -0.477 119.880 120.400 -0.072 0.000 3.257 64 K HA -0.164 4.155 4.320 -0.001 0.000 0.270 64 K C -0.797 175.761 176.600 -0.070 0.000 0.984 64 K CA 0.481 56.723 56.287 -0.075 0.000 0.739 64 K CB -1.699 30.763 32.500 -0.063 0.000 1.351 64 K HN 0.627 nan 8.250 nan 0.000 0.463 65 I N 0.477 121.004 120.570 -0.072 0.000 2.741 65 I HA -0.155 4.014 4.170 -0.001 0.000 0.288 65 I C 1.583 177.670 176.117 -0.051 0.000 1.192 65 I CA 0.672 61.939 61.300 -0.055 0.000 1.426 65 I CB 0.799 38.769 38.000 -0.050 0.000 1.367 65 I HN 0.447 nan 8.210 nan 0.000 0.563 66 A N 4.278 127.078 122.820 -0.035 0.000 2.167 66 A HA 0.191 4.511 4.320 -0.001 0.000 0.208 66 A C 0.338 177.918 177.584 -0.008 0.000 1.198 66 A CA 0.471 52.493 52.037 -0.024 0.000 0.863 66 A CB 0.206 19.192 19.000 -0.022 0.000 0.904 66 A HN 0.735 nan 8.150 nan 0.000 0.484 67 D N -4.037 116.359 120.400 -0.007 0.000 2.725 67 D HA 0.441 5.080 4.640 -0.001 0.000 0.292 67 D C -0.314 175.988 176.300 0.003 0.000 1.288 67 D CA 0.536 54.538 54.000 0.003 0.000 0.784 67 D CB 0.904 41.706 40.800 0.004 0.000 1.308 67 D HN 1.005 nan 8.370 nan 0.000 0.429 68 A N 0.162 122.987 122.820 0.009 0.000 2.739 68 A HA -0.058 4.261 4.320 -0.001 0.000 0.296 68 A C 1.516 179.109 177.584 0.015 0.000 1.488 68 A CA 2.066 54.110 52.037 0.012 0.000 0.746 68 A CB -2.177 16.827 19.000 0.006 0.000 1.047 68 A HN 0.940 nan 8.150 nan 0.000 0.477 69 G N -0.103 108.709 108.800 0.020 0.000 2.476 69 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 69 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 69 G C 1.366 176.293 174.900 0.045 0.000 1.164 69 G CA 1.547 46.664 45.100 0.027 0.000 0.768 69 G HN 0.943 nan 8.290 nan 0.000 0.560 70 K N 0.019 120.449 120.400 0.049 0.000 2.026 70 K HA 0.020 4.340 4.320 -0.001 0.000 0.208 70 K C 2.506 179.144 176.600 0.063 0.000 1.048 70 K CA 1.069 57.395 56.287 0.065 0.000 0.929 70 K CB -0.255 32.280 32.500 0.058 0.000 0.713 70 K HN 0.378 nan 8.250 nan 0.000 0.439 71 I N 1.017 121.612 120.570 0.042 0.000 2.202 71 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 71 I C 2.242 178.370 176.117 0.019 0.000 1.091 71 I CA 0.996 62.315 61.300 0.032 0.000 1.368 71 I CB -0.098 37.915 38.000 0.021 0.000 1.058 71 I HN 0.170 nan 8.210 nan 0.000 0.410 72 L N 0.172 121.399 121.223 0.006 0.000 2.072 72 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 72 L C 2.829 179.678 176.870 -0.036 0.000 1.079 72 L CA 1.536 56.363 54.840 -0.021 0.000 0.752 72 L CB -0.572 41.469 42.059 -0.029 0.000 0.906 72 L HN 0.358 nan 8.230 nan 0.000 0.436 73 S N -0.088 115.618 115.700 0.011 0.000 2.368 73 S HA -0.280 4.189 4.470 -0.001 0.000 0.225 73 S C 2.102 176.755 174.600 0.089 0.000 1.030 73 S CA 1.184 59.414 58.200 0.051 0.000 0.999 73 S CB -0.465 62.857 63.200 0.204 0.000 0.844 73 S HN 0.349 nan 8.310 nan 0.000 0.459 74 R N 0.734 121.290 120.500 0.095 0.000 2.081 74 R HA 0.013 4.353 4.340 -0.001 0.000 0.235 74 R C 2.479 178.752 176.300 -0.046 0.000 1.131 74 R CA 1.724 57.859 56.100 0.057 0.000 0.960 74 R CB -0.410 29.956 30.300 0.111 0.000 0.856 74 R HN 0.500 nan 8.270 nan 0.000 0.436 75 M N -0.598 118.975 119.600 -0.045 0.000 2.117 75 M HA -0.236 4.243 4.480 -0.001 0.000 0.262 75 M C 2.503 178.720 176.300 -0.138 0.000 1.065 75 M CA 1.510 56.768 55.300 -0.069 0.000 1.114 75 M CB -0.223 32.344 32.600 -0.055 0.000 1.361 75 M HN 0.309 nan 8.290 nan 0.000 0.408 76 C N -0.413 118.757 119.300 -0.216 0.000 2.446 76 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 76 C C 2.500 177.223 174.990 -0.444 0.000 1.275 76 C CA 0.501 59.313 59.018 -0.345 0.000 1.727 76 C CB -1.084 26.371 27.740 -0.474 0.000 2.010 76 C HN 0.436 nan 8.230 nan 0.000 0.486 77 F N 1.289 121.017 119.950 -0.370 0.000 2.234 77 F HA -0.068 4.458 4.527 -0.002 0.000 0.299 77 F C 2.361 177.762 175.800 -0.666 0.000 1.087 77 F CA 1.317 58.918 58.000 -0.665 0.000 1.340 77 F CB -0.837 37.418 39.000 -1.241 0.000 1.031 77 F HN 0.340 nan 8.300 nan 0.000 0.500 78 E N -0.215 119.792 120.200 -0.322 0.000 2.268 78 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 78 E C 1.978 178.566 176.600 -0.019 0.000 0.995 78 E CA 0.789 57.153 56.400 -0.060 0.000 0.836 78 E CB -0.213 29.500 29.700 0.022 0.000 0.763 78 E HN 0.321 nan 8.360 nan 0.000 0.491 79 A N 0.706 123.481 122.820 -0.075 0.000 2.278 79 A HA 0.027 4.346 4.320 -0.001 0.000 0.212 79 A C 0.157 177.715 177.584 -0.044 0.000 1.213 79 A CA 0.308 52.312 52.037 -0.055 0.000 0.840 79 A CB -0.468 18.485 19.000 -0.079 0.000 0.866 79 A HN 0.400 nan 8.150 nan 0.000 0.489 80 N N -2.520 116.166 118.700 -0.023 0.000 2.882 80 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 80 N C 0.224 175.734 175.510 0.000 0.000 1.079 80 N CA 0.153 53.220 53.050 0.027 0.000 0.800 80 N CB -1.775 36.733 38.487 0.035 0.000 1.124 80 N HN 0.724 nan 8.380 nan 0.000 0.557 81 A N 0.314 123.082 122.820 -0.087 0.000 2.520 81 A HA 0.062 4.381 4.320 -0.001 0.000 0.235 81 A C 1.041 178.664 177.584 0.066 0.000 1.065 81 A CA 0.606 52.560 52.037 -0.137 0.000 0.764 81 A CB 0.318 19.067 19.000 -0.419 0.000 1.002 81 A HN 0.270 nan 8.150 nan 0.000 0.502 82 D N 0.168 120.594 120.400 0.044 0.000 2.259 82 D HA 0.033 4.672 4.640 -0.001 0.000 0.216 82 D C -0.325 176.285 176.300 0.518 0.000 0.961 82 D CA 1.027 55.140 54.000 0.188 0.000 0.878 82 D CB 0.147 40.871 40.800 -0.126 0.000 1.009 82 D HN 0.634 nan 8.370 nan 0.000 0.490 83 W N 1.157 122.501 121.300 0.074 0.000 2.864 83 W HA 0.466 5.125 4.660 -0.002 0.000 0.343 83 W C -0.239 176.200 176.519 -0.133 0.000 1.109 83 W CA -1.365 56.011 57.345 0.052 0.000 1.192 83 W CB 0.820 30.289 29.460 0.015 0.000 1.426 83 W HN -0.361 nan 8.180 nan 0.000 0.529 84 V N -0.832 119.142 119.914 0.099 0.000 2.962 84 V HA 0.901 5.020 4.120 -0.001 0.000 0.313 84 V C -0.239 175.833 176.094 -0.037 0.000 1.099 84 V CA -1.092 61.159 62.300 -0.081 0.000 0.971 84 V CB 1.247 32.924 31.823 -0.243 0.000 1.028 84 V HN 0.560 nan 8.190 nan 0.000 0.430 85 T N 0.305 114.816 114.554 -0.072 0.000 2.867 85 T HA 0.815 5.164 4.350 -0.001 0.000 0.282 85 T C -0.524 174.107 174.700 -0.115 0.000 1.000 85 T CA -0.696 61.344 62.100 -0.100 0.000 1.042 85 T CB 1.557 70.369 68.868 -0.093 0.000 0.973 85 T HN 0.962 nan 8.240 nan 0.000 0.465 86 V N 3.411 123.228 119.914 -0.162 0.000 2.540 86 V HA 0.439 4.558 4.120 -0.001 0.000 0.302 86 V C 0.011 175.972 176.094 -0.223 0.000 1.035 86 V CA -1.050 61.151 62.300 -0.164 0.000 0.873 86 V CB 1.571 33.295 31.823 -0.165 0.000 0.992 86 V HN 0.973 nan 8.190 nan 0.000 0.428 87 I N 4.854 125.325 120.570 -0.164 0.000 2.696 87 I HA 0.101 4.270 4.170 -0.001 0.000 0.284 87 I C 1.643 177.645 176.117 -0.191 0.000 1.129 87 I CA 0.090 61.288 61.300 -0.169 0.000 1.410 87 I CB 1.154 39.093 38.000 -0.101 0.000 1.399 87 I HN 0.964 nan 8.210 nan 0.000 0.579 88 C N 3.859 123.026 119.300 -0.222 0.000 2.419 88 C HA -0.121 4.338 4.460 -0.001 0.000 0.283 88 C C 2.536 177.619 174.990 0.156 0.000 1.373 88 C CA 0.499 59.427 59.018 -0.151 0.000 1.781 88 C CB -2.547 25.109 27.740 -0.140 0.000 1.886 88 C HN 0.908 nan 8.230 nan 0.000 0.520 89 C N 1.241 120.593 119.300 0.086 0.000 2.626 89 C HA 0.624 5.083 4.460 -0.001 0.000 0.266 89 C C 1.589 176.636 174.990 0.094 0.000 1.317 89 C CA -0.710 58.377 59.018 0.115 0.000 1.716 89 C CB -2.292 25.490 27.740 0.071 0.000 1.819 89 C HN 0.743 nan 8.230 nan 0.000 0.578 90 A N 1.461 124.323 122.820 0.070 0.000 2.483 90 A HA 0.324 4.643 4.320 -0.001 0.000 0.238 90 A C 0.082 177.726 177.584 0.100 0.000 1.070 90 A CA 0.144 52.214 52.037 0.055 0.000 0.770 90 A CB -0.106 18.905 19.000 0.018 0.000 1.008 90 A HN 0.666 nan 8.150 nan 0.000 0.497 91 D N 0.724 121.168 120.400 0.074 0.000 2.548 91 D HA -0.022 4.617 4.640 -0.001 0.000 0.231 91 D C 1.120 177.483 176.300 0.106 0.000 1.142 91 D CA 0.171 54.219 54.000 0.080 0.000 0.866 91 D CB 0.260 41.092 40.800 0.054 0.000 1.190 91 D HN 0.406 nan 8.370 nan 0.000 0.469 92 I N 3.484 124.126 120.570 0.120 0.000 2.315 92 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 92 I C 1.418 177.599 176.117 0.107 0.000 1.125 92 I CA 1.481 62.868 61.300 0.145 0.000 1.392 92 I CB -0.379 37.691 38.000 0.117 0.000 1.065 92 I HN 0.489 nan 8.210 nan 0.000 0.424 93 N N -0.463 118.282 118.700 0.075 0.000 2.396 93 N HA -0.088 4.651 4.740 -0.001 0.000 0.180 93 N C 1.696 177.238 175.510 0.054 0.000 1.028 93 N CA 1.491 54.577 53.050 0.059 0.000 0.893 93 N CB -0.283 38.232 38.487 0.046 0.000 0.967 93 N HN 0.407 nan 8.380 nan 0.000 0.440 94 T N 1.097 115.683 114.554 0.053 0.000 2.737 94 T HA -0.018 4.331 4.350 -0.001 0.000 0.265 94 T C 2.064 176.785 174.700 0.036 0.000 1.038 94 T CA 1.240 63.363 62.100 0.039 0.000 1.144 94 T CB -0.183 68.703 68.868 0.030 0.000 0.866 94 T HN 0.297 nan 8.240 nan 0.000 0.434 95 A N 1.821 124.669 122.820 0.046 0.000 1.877 95 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 95 A C 2.253 179.865 177.584 0.048 0.000 1.186 95 A CA 1.597 53.653 52.037 0.030 0.000 0.620 95 A CB -0.440 18.589 19.000 0.048 0.000 0.822 95 A HN 0.439 nan 8.150 nan 0.000 0.443 96 K N -0.908 119.532 120.400 0.067 0.000 2.057 96 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 96 K C 2.126 178.756 176.600 0.049 0.000 1.049 96 K CA 1.099 57.422 56.287 0.059 0.000 0.931 96 K CB -0.421 32.115 32.500 0.060 0.000 0.714 96 K HN 0.481 nan 8.250 nan 0.000 0.440 97 G N 1.073 109.903 108.800 0.049 0.000 2.402 97 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 97 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 97 G C 1.622 176.559 174.900 0.063 0.000 1.162 97 G CA 0.873 46.003 45.100 0.050 0.000 0.777 97 G HN 0.343 nan 8.290 nan 0.000 0.539 98 A N 0.408 123.266 122.820 0.064 0.000 1.902 98 A HA 0.061 4.381 4.320 -0.001 0.000 0.217 98 A C 2.332 179.979 177.584 0.105 0.000 1.181 98 A CA 1.594 53.689 52.037 0.096 0.000 0.623 98 A CB -0.440 18.604 19.000 0.073 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.443 99 L N 0.259 121.519 121.223 0.063 0.000 2.083 99 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 99 L C 1.878 178.760 176.870 0.020 0.000 1.083 99 L CA 2.594 57.459 54.840 0.040 0.000 0.752 99 L CB -0.659 41.418 42.059 0.030 0.000 0.899 99 L HN 0.514 nan 8.230 nan 0.000 0.433 100 D N -1.549 118.869 120.400 0.030 0.000 2.117 100 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 100 D C 2.119 178.429 176.300 0.018 0.000 0.987 100 D CA 1.318 55.329 54.000 0.019 0.000 0.829 100 D CB 0.130 40.947 40.800 0.028 0.000 0.961 100 D HN 0.187 nan 8.370 nan 0.000 0.460 101 V N 0.637 120.583 119.914 0.053 0.000 2.358 101 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 101 V C 2.549 178.615 176.094 -0.047 0.000 1.047 101 V CA 1.641 64.000 62.300 0.098 0.000 1.035 101 V CB -0.897 31.035 31.823 0.181 0.000 0.658 101 V HN 0.326 nan 8.190 nan 0.000 0.452 102 A N -0.100 122.590 122.820 -0.218 0.000 1.908 102 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 102 A C 2.285 179.661 177.584 -0.347 0.000 1.181 102 A CA 2.198 53.841 52.037 -0.657 0.000 0.627 102 A CB -0.485 18.391 19.000 -0.206 0.000 0.818 102 A HN 0.551 nan 8.150 nan 0.000 0.445 103 K N -0.278 120.035 120.400 -0.144 0.000 2.097 103 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 103 K C 1.856 178.395 176.600 -0.101 0.000 1.049 103 K CA 1.544 57.777 56.287 -0.089 0.000 0.933 103 K CB -0.203 32.267 32.500 -0.051 0.000 0.717 103 K HN 0.667 nan 8.250 nan 0.000 0.442 104 E N -0.189 119.946 120.200 -0.109 0.000 2.160 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 104 E C 1.079 177.454 176.600 -0.374 0.000 0.991 104 E CA 1.006 57.276 56.400 -0.218 0.000 0.810 104 E CB -0.066 29.484 29.700 -0.249 0.000 0.742 104 E HN 0.298 nan 8.360 nan 0.000 0.466 105 F N 0.421 120.224 119.950 -0.245 0.000 2.664 105 F HA 0.204 4.730 4.527 -0.001 0.000 0.303 105 F C 0.338 176.054 175.800 -0.140 0.000 1.092 105 F CA -0.305 57.576 58.000 -0.197 0.000 1.305 105 F CB 0.198 39.016 39.000 -0.304 0.000 1.054 105 F HN -0.163 nan 8.300 nan 0.000 0.565 106 N N 0.823 119.514 118.700 -0.014 0.000 2.721 106 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 106 N C 0.391 175.945 175.510 0.074 0.000 1.072 106 N CA 0.850 53.911 53.050 0.019 0.000 0.710 106 N CB -1.130 37.378 38.487 0.035 0.000 0.993 106 N HN 0.504 nan 8.380 nan 0.000 0.547 107 G N -0.966 107.837 108.800 0.006 0.000 2.795 107 G HA2 0.585 4.544 3.960 -0.001 0.000 0.267 107 G HA3 0.585 4.544 3.960 -0.001 0.000 0.267 107 G C -0.732 174.261 174.900 0.155 0.000 1.362 107 G CA 0.072 45.269 45.100 0.161 0.000 1.048 107 G HN 0.177 nan 8.290 nan 0.000 0.547 108 D N -2.648 117.948 120.400 0.326 0.000 2.599 108 D HA 0.528 5.168 4.640 -0.001 0.000 0.252 108 D C -1.151 175.230 176.300 0.135 0.000 1.232 108 D CA -0.266 53.797 54.000 0.104 0.000 0.819 108 D CB 2.257 42.971 40.800 -0.143 0.000 1.401 108 D HN 0.254 nan 8.370 nan 0.000 0.429 109 V N 1.813 121.717 119.914 -0.017 0.000 2.555 109 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 109 V C -0.444 175.543 176.094 -0.179 0.000 1.038 109 V CA -0.660 61.617 62.300 -0.037 0.000 0.887 109 V CB 1.718 33.533 31.823 -0.012 0.000 0.991 109 V HN 0.447 nan 8.190 nan 0.000 0.434 110 Q N 3.748 123.429 119.800 -0.199 0.000 2.309 110 Q HA 0.588 4.927 4.340 -0.001 0.000 0.264 110 Q C -1.173 174.631 176.000 -0.325 0.000 1.008 110 Q CA -0.882 54.757 55.803 -0.273 0.000 0.853 110 Q CB 2.711 31.300 28.738 -0.248 0.000 1.314 110 Q HN 0.477 nan 8.270 nan 0.000 0.448 111 I N 2.045 122.324 120.570 -0.485 0.000 2.371 111 I HA 0.121 4.290 4.170 -0.001 0.000 0.290 111 I C 0.390 176.156 176.117 -0.585 0.000 1.028 111 I CA -0.153 60.737 61.300 -0.682 0.000 1.345 111 I CB 0.879 38.101 38.000 -1.296 0.000 1.407 111 I HN 0.562 nan 8.210 nan 0.000 0.501 112 E N 6.952 126.882 120.200 -0.450 0.000 2.089 112 E HA 0.242 4.591 4.350 -0.001 0.000 0.284 112 E C -0.445 175.935 176.600 -0.367 0.000 1.023 112 E CA -0.514 55.704 56.400 -0.304 0.000 0.819 112 E CB 0.984 30.583 29.700 -0.168 0.000 1.076 112 E HN 0.411 nan 8.360 nan 0.000 0.396 113 L N 3.909 124.897 121.223 -0.390 0.000 2.423 113 L HA 0.216 4.555 4.340 -0.001 0.000 0.249 113 L C 1.460 178.192 176.870 -0.230 0.000 1.276 113 L CA 0.145 54.706 54.840 -0.465 0.000 1.199 113 L CB -0.206 41.437 42.059 -0.693 0.000 1.407 113 L HN 0.536 nan 8.230 nan 0.000 0.410 114 T N -0.998 113.436 114.554 -0.200 0.000 3.092 114 T HA 0.453 4.803 4.350 -0.001 0.000 0.258 114 T C 0.878 175.498 174.700 -0.133 0.000 1.031 114 T CA 0.240 62.182 62.100 -0.265 0.000 0.925 114 T CB 0.281 68.894 68.868 -0.425 0.000 1.036 114 T HN 0.494 nan 8.240 nan 0.000 0.544 115 G N -1.149 107.650 108.800 -0.000 0.000 3.016 115 G HA2 0.577 4.536 3.960 -0.001 0.000 0.270 115 G HA3 0.577 4.536 3.960 -0.001 0.000 0.270 115 G C -0.145 174.844 174.900 0.148 0.000 1.352 115 G CA -0.142 44.991 45.100 0.055 0.000 1.060 115 G HN 0.514 nan 8.290 nan 0.000 0.538 116 Y N -0.546 119.791 120.300 0.061 0.000 2.597 116 Y HA 0.520 5.069 4.550 -0.001 0.000 0.336 116 Y C 0.354 176.343 175.900 0.148 0.000 1.216 116 Y CA -0.240 57.860 58.100 -0.000 0.000 1.463 116 Y CB -0.335 38.102 38.460 -0.039 0.000 1.303 116 Y HN 0.915 nan 8.280 nan 0.000 0.576 117 W N 2.209 123.460 121.300 -0.080 0.000 3.059 117 W HA 0.551 5.210 4.660 -0.002 0.000 0.329 117 W C -0.965 175.432 176.519 -0.203 0.000 1.246 117 W CA -0.425 56.872 57.345 -0.080 0.000 1.190 117 W CB 1.020 30.501 29.460 0.036 0.000 1.423 117 W HN 1.218 nan 8.180 nan 0.000 0.571 118 T N -2.802 111.738 114.554 -0.023 0.000 2.916 118 T HA 0.399 4.748 4.350 -0.001 0.000 0.292 118 T C -0.126 174.484 174.700 -0.150 0.000 1.055 118 T CA -0.448 61.510 62.100 -0.237 0.000 1.009 118 T CB 2.093 70.906 68.868 -0.090 0.000 1.118 118 T HN 0.535 nan 8.240 nan 0.000 0.497 119 W N 0.173 121.497 121.300 0.041 0.000 2.425 119 W HA 0.113 4.772 4.660 -0.002 0.000 0.277 119 W C 2.885 179.413 176.519 0.015 0.000 1.231 119 W CA 1.096 58.503 57.345 0.103 0.000 1.248 119 W CB -0.475 29.027 29.460 0.071 0.000 1.117 119 W HN 1.027 nan 8.180 nan 0.000 0.568 120 E N 0.725 121.009 120.200 0.139 0.000 2.072 120 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 120 E C 1.596 178.122 176.600 -0.123 0.000 0.985 120 E CA 1.737 58.154 56.400 0.028 0.000 0.801 120 E CB -0.933 28.775 29.700 0.013 0.000 0.750 120 E HN 0.549 nan 8.360 nan 0.000 0.452 121 Q N -0.520 119.131 119.800 -0.248 0.000 2.084 121 Q HA -0.009 4.330 4.340 -0.001 0.000 0.202 121 Q C 2.608 177.890 176.000 -1.197 0.000 0.978 121 Q CA 1.567 56.991 55.803 -0.632 0.000 0.844 121 Q CB -0.247 28.149 28.738 -0.571 0.000 0.898 121 Q HN 0.605 nan 8.270 nan 0.000 0.426 122 A N 0.481 122.819 122.820 -0.803 0.000 1.940 122 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 122 A C 2.023 179.645 177.584 0.063 0.000 1.176 122 A CA 1.754 53.568 52.037 -0.372 0.000 0.631 122 A CB -0.527 18.644 19.000 0.286 0.000 0.814 122 A HN 0.286 nan 8.150 nan 0.000 0.446 123 Q N -0.181 119.635 119.800 0.027 0.000 2.119 123 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 123 Q C 2.112 178.115 176.000 0.006 0.000 0.972 123 Q CA 2.042 57.880 55.803 0.057 0.000 0.847 123 Q CB -0.412 28.356 28.738 0.050 0.000 0.903 123 Q HN 0.753 nan 8.270 nan 0.000 0.433 124 Q N -1.194 118.539 119.800 -0.111 0.000 2.084 124 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 124 Q C 1.704 177.745 176.000 0.068 0.000 0.978 124 Q CA 1.502 57.261 55.803 -0.074 0.000 0.844 124 Q CB -0.266 28.378 28.738 -0.156 0.000 0.898 124 Q HN 0.527 nan 8.270 nan 0.000 0.426 125 W N 0.929 122.314 121.300 0.143 0.000 2.335 125 W HA -0.142 4.517 4.660 -0.002 0.000 0.311 125 W C 2.107 178.728 176.519 0.170 0.000 1.213 125 W CA 0.594 58.038 57.345 0.166 0.000 1.274 125 W CB -0.842 28.738 29.460 0.201 0.000 1.148 125 W HN 0.177 nan 8.180 nan 0.000 0.498 126 R N 0.524 121.225 120.500 0.336 0.000 2.073 126 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 126 R C 1.501 177.824 176.300 0.040 0.000 1.134 126 R CA 1.549 57.679 56.100 0.050 0.000 0.952 126 R CB -1.241 28.971 30.300 -0.146 0.000 0.850 126 R HN 0.186 nan 8.270 nan 0.000 0.433 127 D N 0.437 120.868 120.400 0.053 0.000 2.218 127 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 127 D C 1.542 177.872 176.300 0.050 0.000 0.976 127 D CA 1.288 55.309 54.000 0.034 0.000 0.853 127 D CB -0.101 40.716 40.800 0.029 0.000 0.939 127 D HN 0.207 nan 8.370 nan 0.000 0.481 128 A N -0.244 122.631 122.820 0.091 0.000 2.167 128 A HA 0.333 4.653 4.320 -0.001 0.000 0.214 128 A C 1.796 179.426 177.584 0.076 0.000 1.151 128 A CA 1.312 53.406 52.037 0.095 0.000 0.735 128 A CB -0.134 18.953 19.000 0.146 0.000 0.802 128 A HN 0.277 nan 8.150 nan 0.000 0.467 129 G N -1.236 107.606 108.800 0.070 0.000 2.134 129 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.209 129 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.209 129 G C -0.067 174.863 174.900 0.051 0.000 0.993 129 G CA -0.047 45.076 45.100 0.038 0.000 0.669 129 G HN 0.266 nan 8.290 nan 0.000 0.519 130 I N 1.426 122.067 120.570 0.117 0.000 2.471 130 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 130 I C 1.536 177.768 176.117 0.192 0.000 1.079 130 I CA 1.105 62.491 61.300 0.142 0.000 1.398 130 I CB 0.901 39.023 38.000 0.203 0.000 1.403 130 I HN 0.176 nan 8.210 nan 0.000 0.530 131 G N 6.157 115.014 108.800 0.095 0.000 3.228 131 G HA2 0.173 4.133 3.960 -0.001 0.000 0.245 131 G HA3 0.173 4.133 3.960 -0.001 0.000 0.245 131 G C 0.385 175.342 174.900 0.094 0.000 1.051 131 G CA -0.054 45.089 45.100 0.072 0.000 0.809 131 G HN 0.589 nan 8.290 nan 0.000 0.531 132 Q N 0.213 120.040 119.800 0.044 0.000 2.315 132 Q HA 0.526 4.865 4.340 -0.001 0.000 0.273 132 Q C -1.287 174.551 176.000 -0.269 0.000 1.053 132 Q CA -0.801 54.919 55.803 -0.139 0.000 0.817 132 Q CB 3.356 31.894 28.738 -0.333 0.000 1.326 132 Q HN 0.157 nan 8.270 nan 0.000 0.423 133 V N -1.422 118.289 119.914 -0.338 0.000 2.962 133 V HA 0.763 4.882 4.120 -0.001 0.000 0.313 133 V C -0.742 175.190 176.094 -0.271 0.000 1.099 133 V CA -0.825 61.190 62.300 -0.474 0.000 0.971 133 V CB 2.109 33.496 31.823 -0.726 0.000 1.028 133 V HN 0.472 nan 8.190 nan 0.000 0.430 134 V N 3.461 123.221 119.914 -0.257 0.000 2.350 134 V HA 0.346 4.465 4.120 -0.001 0.000 0.285 134 V C -0.807 175.261 176.094 -0.044 0.000 1.014 134 V CA -0.409 61.820 62.300 -0.119 0.000 0.831 134 V CB 0.991 32.746 31.823 -0.112 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 Y N 4.923 125.204 120.300 -0.032 0.000 2.404 135 Y HA 0.404 4.953 4.550 -0.001 0.000 0.344 135 Y C 0.182 176.234 175.900 0.253 0.000 0.995 135 Y CA 0.024 58.191 58.100 0.112 0.000 1.201 135 Y CB 0.362 38.934 38.460 0.185 0.000 1.151 135 Y HN 0.752 nan 8.280 nan 0.000 0.517 136 H N 6.348 125.330 119.070 -0.148 0.000 2.800 136 H HA 0.353 4.908 4.556 -0.001 0.000 0.322 136 H C -0.675 174.584 175.328 -0.116 0.000 0.979 136 H CA -1.155 54.880 56.048 -0.022 0.000 1.277 136 H CB 0.608 30.317 29.762 -0.087 0.000 1.484 136 H HN 0.712 nan 8.280 nan 0.000 0.512 137 R N 4.434 125.074 120.500 0.232 0.000 2.288 137 R HA 0.075 4.414 4.340 -0.001 0.000 0.330 137 R C -0.322 176.026 176.300 0.080 0.000 1.069 137 R CA -0.169 55.881 56.100 -0.083 0.000 0.941 137 R CB 0.583 30.525 30.300 -0.597 0.000 0.998 137 R HN 0.571 nan 8.270 nan 0.000 0.452 138 S N 3.166 118.798 115.700 -0.112 0.000 2.563 138 S HA -0.084 4.385 4.470 -0.001 0.000 0.294 138 S C 1.418 175.998 174.600 -0.034 0.000 1.279 138 S CA 0.020 58.129 58.200 -0.151 0.000 1.069 138 S CB 0.688 63.787 63.200 -0.169 0.000 0.828 138 S HN 0.855 nan 8.310 nan 0.000 0.497 139 R N 3.035 123.552 120.500 0.027 0.000 2.103 139 R HA -0.139 4.200 4.340 -0.001 0.000 0.242 139 R C 1.116 177.413 176.300 -0.006 0.000 1.142 139 R CA 2.404 58.524 56.100 0.033 0.000 0.960 139 R CB -0.250 30.079 30.300 0.048 0.000 0.858 139 R HN 0.762 nan 8.270 nan 0.000 0.439 140 D N -0.296 120.087 120.400 -0.029 0.000 2.194 140 D HA -0.047 4.592 4.640 -0.001 0.000 0.204 140 D C 1.701 177.977 176.300 -0.039 0.000 0.964 140 D CA 1.128 55.109 54.000 -0.031 0.000 0.846 140 D CB -0.050 40.728 40.800 -0.037 0.000 0.962 140 D HN 0.399 nan 8.370 nan 0.000 0.490 141 A N 1.268 124.054 122.820 -0.057 0.000 1.898 141 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 141 A C 2.171 179.720 177.584 -0.059 0.000 1.181 141 A CA 1.467 53.465 52.037 -0.063 0.000 0.620 141 A CB -0.678 18.270 19.000 -0.087 0.000 0.819 141 A HN 0.178 nan 8.150 nan 0.000 0.442 142 Q N -0.394 119.370 119.800 -0.060 0.000 2.096 142 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 142 Q C 2.128 178.116 176.000 -0.021 0.000 0.982 142 Q CA 1.704 57.477 55.803 -0.050 0.000 0.850 142 Q CB -0.334 28.385 28.738 -0.031 0.000 0.901 142 Q HN 0.594 nan 8.270 nan 0.000 0.422 143 A N 0.446 123.258 122.820 -0.014 0.000 2.015 143 A HA 0.025 4.344 4.320 -0.001 0.000 0.219 143 A C 1.966 179.545 177.584 -0.009 0.000 1.163 143 A CA 1.322 53.355 52.037 -0.005 0.000 0.646 143 A CB -0.476 18.521 19.000 -0.004 0.000 0.806 143 A HN 0.479 nan 8.150 nan 0.000 0.448 144 A N -1.467 121.343 122.820 -0.017 0.000 2.327 144 A HA 0.443 4.762 4.320 -0.001 0.000 0.228 144 A C 1.555 179.130 177.584 -0.015 0.000 1.275 144 A CA 0.944 52.971 52.037 -0.016 0.000 0.875 144 A CB -1.166 17.822 19.000 -0.022 0.000 0.925 144 A HN 1.822 nan 8.150 nan 0.000 0.493 145 G N -1.496 107.296 108.800 -0.014 0.000 2.143 145 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.249 145 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.249 145 G C 0.151 175.041 174.900 -0.018 0.000 0.981 145 G CA 0.099 45.194 45.100 -0.009 0.000 0.665 145 G HN 0.753 nan 8.290 nan 0.000 0.528 146 V N 1.243 121.134 119.914 -0.040 0.000 2.439 146 V HA 0.588 4.707 4.120 -0.001 0.000 0.271 146 V C 0.983 177.025 176.094 -0.087 0.000 1.040 146 V CA 0.330 62.594 62.300 -0.059 0.000 1.002 146 V CB 0.845 32.619 31.823 -0.082 0.000 1.000 146 V HN 0.989 nan 8.190 nan 0.000 0.477 147 A N 5.217 128.010 122.820 -0.045 0.000 2.269 147 A HA 0.675 4.995 4.320 -0.001 0.000 0.319 147 A C -0.716 176.856 177.584 -0.020 0.000 1.110 147 A CA -0.739 51.288 52.037 -0.017 0.000 0.847 147 A CB 0.480 19.519 19.000 0.064 0.000 1.161 147 A HN 0.810 nan 8.150 nan 0.000 0.497 148 W N 0.292 121.671 121.300 0.132 0.000 2.251 148 W HA 0.441 5.101 4.660 -0.000 0.000 0.327 148 W C 0.826 177.396 176.519 0.086 0.000 1.361 148 W CA 1.416 58.853 57.345 0.154 0.000 1.234 148 W CB 0.747 30.307 29.460 0.168 0.000 1.212 148 W HN 0.921 nan 8.180 nan 0.000 0.557 149 G N 0.249 109.251 108.800 0.338 0.000 2.766 149 G HA2 0.440 4.399 3.960 -0.001 0.000 0.288 149 G HA3 0.440 4.399 3.960 -0.001 0.000 0.288 149 G C 0.464 175.466 174.900 0.169 0.000 1.408 149 G CA -0.023 45.194 45.100 0.195 0.000 0.852 149 G HN 0.472 nan 8.290 nan 0.000 0.487 150 E N -0.628 119.637 120.200 0.108 0.000 2.108 150 E HA -0.194 4.155 4.350 -0.001 0.000 0.203 150 E C 2.649 179.320 176.600 0.119 0.000 1.022 150 E CA 3.097 59.549 56.400 0.087 0.000 0.823 150 E CB -0.937 28.801 29.700 0.064 0.000 0.744 150 E HN 1.405 nan 8.360 nan 0.000 0.456 151 A N 1.207 124.113 122.820 0.143 0.000 1.972 151 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 151 A C 2.097 179.824 177.584 0.238 0.000 1.169 151 A CA 1.838 53.978 52.037 0.172 0.000 0.635 151 A CB -0.300 18.796 19.000 0.159 0.000 0.810 151 A HN 0.519 nan 8.150 nan 0.000 0.446 152 D N 0.251 120.822 120.400 0.286 0.000 2.097 152 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 152 D C 1.903 178.286 176.300 0.139 0.000 0.989 152 D CA 1.144 55.343 54.000 0.332 0.000 0.827 152 D CB -0.315 40.850 40.800 0.608 0.000 0.966 152 D HN 0.327 nan 8.370 nan 0.000 0.456 153 I N 1.468 122.126 120.570 0.146 0.000 2.163 153 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 153 I C 2.431 178.610 176.117 0.103 0.000 1.085 153 I CA 1.141 62.498 61.300 0.095 0.000 1.347 153 I CB -1.637 36.387 38.000 0.041 0.000 1.044 153 I HN -0.025 nan 8.210 nan 0.000 0.408 154 T N 1.374 115.999 114.554 0.119 0.000 2.684 154 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 154 T C 2.037 176.849 174.700 0.187 0.000 1.036 154 T CA 1.800 63.975 62.100 0.125 0.000 1.148 154 T CB -0.326 68.613 68.868 0.118 0.000 0.863 154 T HN 0.471 nan 8.240 nan 0.000 0.436 155 A N 0.837 123.825 122.820 0.281 0.000 1.898 155 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 155 A C 2.280 180.113 177.584 0.414 0.000 1.181 155 A CA 1.147 53.497 52.037 0.521 0.000 0.620 155 A CB -0.745 18.640 19.000 0.640 0.000 0.819 155 A HN 0.519 nan 8.150 nan 0.000 0.442 156 I N -0.467 120.164 120.570 0.101 0.000 2.226 156 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 156 I C 2.490 178.706 176.117 0.166 0.000 1.100 156 I CA 1.594 62.929 61.300 0.059 0.000 1.374 156 I CB -0.214 37.753 38.000 -0.056 0.000 1.057 156 I HN 0.277 nan 8.210 nan 0.000 0.413 157 K N 0.192 120.684 120.400 0.153 0.000 2.057 157 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 157 K C 2.303 178.992 176.600 0.148 0.000 1.049 157 K CA 1.192 57.560 56.287 0.136 0.000 0.931 157 K CB -0.172 32.388 32.500 0.100 0.000 0.714 157 K HN 0.206 nan 8.250 nan 0.000 0.440 158 R N 1.119 121.720 120.500 0.170 0.000 2.075 158 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 158 R C 2.226 178.699 176.300 0.288 0.000 1.126 158 R CA 0.995 57.166 56.100 0.118 0.000 0.963 158 R CB -0.174 30.073 30.300 -0.088 0.000 0.858 158 R HN 0.098 nan 8.270 nan 0.000 0.435 159 L N 0.007 121.528 121.223 0.496 0.000 2.046 159 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 159 L C 2.682 179.827 176.870 0.457 0.000 1.077 159 L CA 1.599 56.803 54.840 0.606 0.000 0.747 159 L CB -0.549 41.816 42.059 0.509 0.000 0.896 159 L HN 0.276 nan 8.230 nan 0.000 0.432 160 S N -0.283 115.589 115.700 0.287 0.000 2.370 160 S HA -0.229 4.240 4.470 -0.001 0.000 0.226 160 S C 1.679 176.355 174.600 0.127 0.000 1.033 160 S CA 1.809 60.121 58.200 0.186 0.000 1.011 160 S CB -0.262 63.020 63.200 0.135 0.000 0.852 160 S HN 0.406 nan 8.310 nan 0.000 0.457 161 D N 0.913 121.383 120.400 0.116 0.000 2.178 161 D HA -0.023 4.617 4.640 -0.001 0.000 0.202 161 D C 1.838 178.158 176.300 0.033 0.000 0.974 161 D CA 0.967 55.002 54.000 0.059 0.000 0.841 161 D CB -0.326 40.498 40.800 0.040 0.000 0.953 161 D HN 0.499 nan 8.370 nan 0.000 0.478 162 M N -0.901 118.740 119.600 0.069 0.000 2.460 162 M HA 0.023 4.502 4.480 -0.001 0.000 0.263 162 M C 1.242 177.428 176.300 -0.191 0.000 1.071 162 M CA 1.227 56.516 55.300 -0.017 0.000 1.096 162 M CB 0.292 32.949 32.600 0.094 0.000 1.408 162 M HN 0.172 nan 8.290 nan 0.000 0.463 163 G N -0.098 108.619 108.800 -0.137 0.000 2.175 163 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.182 163 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.182 163 G C -0.095 174.684 174.900 -0.201 0.000 1.003 163 G CA -0.783 44.212 45.100 -0.176 0.000 0.666 163 G HN 0.355 nan 8.290 nan 0.000 0.506 164 F N 1.522 121.482 119.950 0.018 0.000 2.399 164 F HA 0.468 4.994 4.527 -0.002 0.000 0.342 164 F C 1.221 176.978 175.800 -0.073 0.000 1.106 164 F CA -0.317 57.668 58.000 -0.025 0.000 1.196 164 F CB 0.842 39.852 39.000 0.017 0.000 1.163 164 F HN -0.194 nan 8.300 nan 0.000 0.547 165 K N 2.477 122.904 120.400 0.046 0.000 2.312 165 K HA 0.361 4.681 4.320 -0.001 0.000 0.287 165 K C -0.926 175.648 176.600 -0.043 0.000 1.062 165 K CA -0.374 55.837 56.287 -0.127 0.000 0.934 165 K CB 1.048 33.229 32.500 -0.532 0.000 1.027 165 K HN 0.308 nan 8.250 nan 0.000 0.478 166 V N 3.169 123.084 119.914 0.002 0.000 2.427 166 V HA 0.174 4.293 4.120 -0.001 0.000 0.286 166 V C 0.190 176.241 176.094 -0.072 0.000 1.034 166 V CA -0.675 61.615 62.300 -0.017 0.000 0.893 166 V CB 1.695 33.527 31.823 0.015 0.000 0.982 166 V HN 0.730 nan 8.190 nan 0.000 0.452 167 T N 4.378 118.882 114.554 -0.084 0.000 2.837 167 T HA 0.576 4.925 4.350 -0.001 0.000 0.285 167 T C -0.293 174.328 174.700 -0.132 0.000 0.984 167 T CA -0.271 61.739 62.100 -0.150 0.000 1.049 167 T CB 1.577 70.392 68.868 -0.089 0.000 0.947 167 T HN 0.379 nan 8.240 nan 0.000 0.472 168 V N 2.746 122.510 119.914 -0.251 0.000 2.513 168 V HA 0.808 4.927 4.120 -0.001 0.000 0.299 168 V C 0.222 176.317 176.094 0.002 0.000 1.035 168 V CA -0.493 61.727 62.300 -0.133 0.000 0.889 168 V CB 1.892 33.417 31.823 -0.496 0.000 0.988 168 V HN 0.990 nan 8.190 nan 0.000 0.440 169 T N 2.155 116.817 114.554 0.179 0.000 2.885 169 T HA 0.714 5.063 4.350 -0.001 0.000 0.322 169 T C -0.608 174.287 174.700 0.326 0.000 1.387 169 T CA 0.200 62.375 62.100 0.125 0.000 1.041 169 T CB 1.697 70.468 68.868 -0.162 0.000 1.287 169 T HN 1.653 nan 8.240 nan 0.000 0.491 170 G N 1.001 109.974 108.800 0.288 0.000 2.273 170 G HA2 0.453 4.412 3.960 -0.001 0.000 0.208 170 G HA3 0.453 4.412 3.960 -0.001 0.000 0.208 170 G C 0.718 175.802 174.900 0.307 0.000 1.779 170 G CA 0.446 45.697 45.100 0.251 0.000 1.173 170 G HN 1.902 nan 8.290 nan 0.000 0.616 171 G N 0.120 109.048 108.800 0.213 0.000 2.283 171 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.280 171 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.280 171 G C 0.679 175.768 174.900 0.315 0.000 1.029 171 G CA 0.518 45.746 45.100 0.214 0.000 0.840 171 G HN 1.389 nan 8.290 nan 0.000 0.505 172 L N 0.002 121.424 121.223 0.332 0.000 2.499 172 L HA 0.428 4.767 4.340 -0.001 0.000 0.273 172 L C 1.030 178.100 176.870 0.333 0.000 1.195 172 L CA 0.474 55.525 54.840 0.350 0.000 0.882 172 L CB 0.769 42.979 42.059 0.251 0.000 1.133 172 L HN 0.454 nan 8.230 nan 0.000 0.483 173 A N 2.977 125.971 122.820 0.290 0.000 2.330 173 A HA 0.413 4.732 4.320 -0.001 0.000 0.329 173 A C 0.435 178.036 177.584 0.028 0.000 1.135 173 A CA -0.696 51.463 52.037 0.204 0.000 0.817 173 A CB 1.208 20.286 19.000 0.131 0.000 1.269 173 A HN 0.708 nan 8.150 nan 0.000 0.469 174 L N 0.876 121.939 121.223 -0.267 0.000 2.043 174 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 174 L C 2.425 179.140 176.870 -0.259 0.000 1.075 174 L CA 2.914 57.403 54.840 -0.585 0.000 0.752 174 L CB -0.541 41.155 42.059 -0.604 0.000 0.891 174 L HN 0.919 nan 8.230 nan 0.000 0.432 175 E N -2.042 118.083 120.200 -0.126 0.000 2.409 175 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 175 E C 0.993 177.577 176.600 -0.028 0.000 1.024 175 E CA 1.124 57.484 56.400 -0.066 0.000 0.861 175 E CB -0.431 29.251 29.700 -0.029 0.000 0.788 175 E HN 0.544 nan 8.360 nan 0.000 0.521 176 D N 1.282 121.687 120.400 0.009 0.000 2.317 176 D HA -0.016 4.623 4.640 -0.001 0.000 0.211 176 D C 2.101 178.433 176.300 0.053 0.000 0.966 176 D CA 0.404 54.428 54.000 0.040 0.000 0.876 176 D CB -0.006 40.864 40.800 0.117 0.000 0.927 176 D HN 0.287 nan 8.370 nan 0.000 0.519 177 L N 0.866 122.091 121.223 0.003 0.000 2.042 177 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 177 L C -0.438 176.520 176.870 0.146 0.000 1.076 177 L CA 1.326 56.199 54.840 0.055 0.000 0.749 177 L CB -1.777 40.237 42.059 -0.075 0.000 0.893 177 L HN 0.021 nan 8.230 nan 0.000 0.432 178 P HA -0.163 nan 4.420 nan 0.000 0.221 178 P C 1.799 179.023 177.300 -0.126 0.000 1.145 178 P CA 1.174 64.225 63.100 -0.083 0.000 0.795 178 P CB -0.003 31.641 31.700 -0.093 0.000 0.775 179 L N -2.869 118.226 121.223 -0.215 0.000 2.187 179 L HA -0.131 4.208 4.340 -0.001 0.000 0.213 179 L C 1.553 178.105 176.870 -0.530 0.000 1.100 179 L CA 1.413 55.982 54.840 -0.450 0.000 0.765 179 L CB -0.779 40.827 42.059 -0.756 0.000 0.904 179 L HN -0.008 nan 8.230 nan 0.000 0.437 180 F N -0.867 119.126 119.950 0.073 0.000 2.695 180 F HA 0.174 4.700 4.527 -0.002 0.000 0.303 180 F C 1.300 177.234 175.800 0.223 0.000 1.091 180 F CA -0.481 57.653 58.000 0.223 0.000 1.300 180 F CB -0.003 39.287 39.000 0.483 0.000 1.071 180 F HN -0.160 nan 8.300 nan 0.000 0.578 181 K N 0.838 121.232 120.400 -0.010 0.000 2.524 181 K HA 0.197 4.516 4.320 -0.001 0.000 0.279 181 K C 1.302 177.798 176.600 -0.173 0.000 0.993 181 K CA 1.207 57.245 56.287 -0.415 0.000 1.030 181 K CB 0.155 32.397 32.500 -0.430 0.000 0.891 181 K HN 0.445 nan 8.250 nan 0.000 0.488 182 G N 3.268 111.933 108.800 -0.226 0.000 2.176 182 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 182 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 182 G C 0.073 175.057 174.900 0.140 0.000 0.979 182 G CA 0.218 45.298 45.100 -0.034 0.000 0.641 182 G HN 0.571 nan 8.290 nan 0.000 0.530 183 I N 2.045 122.799 120.570 0.306 0.000 2.412 183 I HA 0.345 4.514 4.170 -0.001 0.000 0.296 183 I C -1.848 174.524 176.117 0.426 0.000 0.987 183 I CA -2.586 58.906 61.300 0.320 0.000 1.180 183 I CB 2.104 40.290 38.000 0.311 0.000 1.340 183 I HN -0.153 nan 8.210 nan 0.000 0.455 184 P HA 0.135 nan 4.420 nan 0.000 0.226 184 P C -0.245 177.068 177.300 0.022 0.000 1.783 184 P CA -0.161 63.040 63.100 0.168 0.000 0.980 184 P CB -0.459 31.314 31.700 0.121 0.000 1.967 185 I N 1.636 122.152 120.570 -0.089 0.000 2.683 185 I HA -0.076 4.093 4.170 -0.001 0.000 0.286 185 I C 2.180 178.091 176.117 -0.344 0.000 1.175 185 I CA 0.312 61.410 61.300 -0.337 0.000 1.429 185 I CB -0.475 37.074 38.000 -0.751 0.000 1.371 185 I HN 0.405 nan 8.210 nan 0.000 0.569 186 H N 5.856 124.718 119.070 -0.347 0.000 2.372 186 H HA 0.158 4.713 4.556 -0.001 0.000 0.301 186 H C -0.381 174.773 175.328 -0.290 0.000 1.065 186 H CA 0.836 56.733 56.048 -0.252 0.000 1.364 186 H CB 0.951 30.616 29.762 -0.162 0.000 1.406 186 H HN 0.345 nan 8.280 nan 0.000 0.521 187 V N 0.860 120.490 119.914 -0.473 0.000 2.891 187 V HA 0.195 4.314 4.120 -0.001 0.000 0.304 187 V C -1.344 174.407 176.094 -0.571 0.000 1.171 187 V CA -0.676 61.348 62.300 -0.460 0.000 0.943 187 V CB 2.156 33.803 31.823 -0.293 0.000 1.037 187 V HN 0.126 nan 8.190 nan 0.000 0.427 188 F N 4.035 123.828 119.950 -0.261 0.000 2.436 188 F HA 0.628 5.154 4.527 -0.001 0.000 0.340 188 F C 0.309 175.966 175.800 -0.239 0.000 1.113 188 F CA -0.530 57.319 58.000 -0.253 0.000 1.022 188 F CB 1.522 40.384 39.000 -0.230 0.000 1.128 188 F HN 0.240 nan 8.300 nan 0.000 0.466 189 I N 3.381 123.937 120.570 -0.022 0.000 2.353 189 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 189 I C -0.197 175.832 176.117 -0.145 0.000 0.992 189 I CA -0.581 60.658 61.300 -0.102 0.000 1.268 189 I CB 1.360 39.299 38.000 -0.102 0.000 1.387 189 I HN 0.613 nan 8.210 nan 0.000 0.478 190 A N 4.351 127.017 122.820 -0.257 0.000 2.343 190 A HA 0.767 5.086 4.320 -0.001 0.000 0.308 190 A C 0.246 177.727 177.584 -0.172 0.000 1.092 190 A CA -0.282 51.585 52.037 -0.284 0.000 0.751 190 A CB 1.367 19.967 19.000 -0.667 0.000 1.203 190 A HN 0.862 nan 8.150 nan 0.000 0.452 191 G N 0.790 109.537 108.800 -0.088 0.000 2.529 191 G HA2 0.136 4.095 3.960 -0.001 0.000 0.220 191 G HA3 0.136 4.095 3.960 -0.001 0.000 0.220 191 G C 1.150 176.035 174.900 -0.024 0.000 1.976 191 G CA 0.055 45.122 45.100 -0.055 0.000 0.789 191 G HN 0.667 nan 8.290 nan 0.000 0.695 192 R N 0.481 120.986 120.500 0.008 0.000 2.103 192 R HA -0.053 4.286 4.340 -0.001 0.000 0.242 192 R C 2.826 179.155 176.300 0.048 0.000 1.142 192 R CA 1.614 57.730 56.100 0.028 0.000 0.960 192 R CB -0.404 29.922 30.300 0.043 0.000 0.858 192 R HN 0.292 nan 8.270 nan 0.000 0.439 193 S N 0.139 115.885 115.700 0.076 0.000 2.442 193 S HA -0.025 4.444 4.470 -0.001 0.000 0.236 193 S C 1.722 176.410 174.600 0.148 0.000 1.007 193 S CA 0.865 59.155 58.200 0.149 0.000 0.965 193 S CB -0.014 63.356 63.200 0.283 0.000 0.773 193 S HN 0.231 nan 8.310 nan 0.000 0.504 194 I N 0.197 120.799 120.570 0.053 0.000 2.681 194 I HA 0.032 4.201 4.170 -0.001 0.000 0.247 194 I C 2.408 178.536 176.117 0.019 0.000 1.091 194 I CA 0.301 61.620 61.300 0.032 0.000 1.442 194 I CB -0.199 37.770 38.000 -0.052 0.000 1.219 194 I HN 0.053 nan 8.210 nan 0.000 0.451 195 R N 1.018 121.517 120.500 -0.001 0.000 2.105 195 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 195 R C 0.905 177.212 176.300 0.013 0.000 1.135 195 R CA 1.470 57.570 56.100 -0.001 0.000 0.967 195 R CB -0.333 29.961 30.300 -0.009 0.000 0.861 195 R HN 0.366 nan 8.270 nan 0.000 0.442 196 D N -0.047 120.365 120.400 0.022 0.000 2.349 196 D HA 0.136 4.775 4.640 -0.001 0.000 0.214 196 D C 0.152 176.471 176.300 0.031 0.000 1.063 196 D CA 0.105 54.120 54.000 0.025 0.000 0.847 196 D CB 0.269 41.085 40.800 0.026 0.000 0.933 196 D HN 0.168 nan 8.370 nan 0.000 0.513 197 A N 0.569 123.412 122.820 0.039 0.000 2.366 197 A HA 0.485 4.804 4.320 -0.001 0.000 0.249 197 A C 1.671 179.273 177.584 0.031 0.000 1.084 197 A CA 0.289 52.351 52.037 0.042 0.000 0.794 197 A CB 0.598 19.632 19.000 0.057 0.000 1.034 197 A HN 0.130 nan 8.150 nan 0.000 0.491 198 A N 0.788 123.625 122.820 0.027 0.000 1.940 198 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 198 A C 1.496 179.092 177.584 0.021 0.000 1.176 198 A CA 2.123 54.173 52.037 0.021 0.000 0.631 198 A CB -0.363 18.648 19.000 0.018 0.000 0.814 198 A HN 1.369 nan 8.150 nan 0.000 0.446 199 S N -1.040 114.674 115.700 0.025 0.000 2.653 199 S HA 0.511 4.980 4.470 -0.001 0.000 0.272 199 S C -2.162 172.457 174.600 0.031 0.000 1.221 199 S CA -1.420 56.795 58.200 0.024 0.000 1.149 199 S CB 1.120 64.333 63.200 0.022 0.000 1.029 199 S HN 0.041 nan 8.310 nan 0.000 0.481 200 P HA -0.123 nan 4.420 nan 0.000 0.216 200 P C 1.507 178.824 177.300 0.029 0.000 1.150 200 P CA 0.798 63.915 63.100 0.028 0.000 0.843 200 P CB 0.150 31.859 31.700 0.015 0.000 0.787 201 V N 0.013 119.940 119.914 0.023 0.000 2.261 201 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 201 V C 2.505 178.619 176.094 0.033 0.000 1.047 201 V CA 2.143 64.456 62.300 0.021 0.000 1.015 201 V CB -1.161 30.672 31.823 0.016 0.000 0.642 201 V HN 0.111 nan 8.190 nan 0.000 0.446 202 E N 0.453 120.673 120.200 0.033 0.000 2.153 202 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 202 E C 2.076 178.710 176.600 0.056 0.000 0.988 202 E CA 1.409 57.830 56.400 0.036 0.000 0.811 202 E CB -0.428 29.287 29.700 0.025 0.000 0.746 202 E HN 0.530 nan 8.360 nan 0.000 0.466 203 A N 0.686 123.552 122.820 0.078 0.000 1.873 203 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 203 A C 2.441 180.169 177.584 0.239 0.000 1.186 203 A CA 1.972 54.092 52.037 0.138 0.000 0.616 203 A CB -1.014 18.075 19.000 0.148 0.000 0.823 203 A HN 0.361 nan 8.150 nan 0.000 0.442 204 A N -0.241 122.672 122.820 0.155 0.000 1.933 204 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 204 A C 2.244 179.916 177.584 0.147 0.000 1.175 204 A CA 1.570 53.690 52.037 0.138 0.000 0.628 204 A CB -0.448 18.571 19.000 0.032 0.000 0.814 204 A HN 0.553 nan 8.150 nan 0.000 0.444 205 R N -0.697 119.860 120.500 0.095 0.000 2.092 205 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 205 R C 2.449 178.793 176.300 0.072 0.000 1.119 205 R CA 1.512 57.654 56.100 0.070 0.000 0.970 205 R CB -0.304 30.022 30.300 0.044 0.000 0.864 205 R HN 0.688 nan 8.270 nan 0.000 0.440 206 Q N -0.295 119.543 119.800 0.064 0.000 2.096 206 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 206 Q C 1.793 177.782 176.000 -0.019 0.000 0.982 206 Q CA 1.623 57.425 55.803 -0.003 0.000 0.850 206 Q CB -0.167 28.533 28.738 -0.062 0.000 0.901 206 Q HN 0.268 nan 8.270 nan 0.000 0.422 207 F N 1.189 121.132 119.950 -0.013 0.000 2.102 207 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 207 F C 2.337 178.135 175.800 -0.003 0.000 1.105 207 F CA 1.198 59.183 58.000 -0.025 0.000 1.239 207 F CB -0.018 38.959 39.000 -0.038 0.000 0.991 207 F HN -0.073 nan 8.300 nan 0.000 0.474 208 K N 0.254 120.776 120.400 0.203 0.000 2.063 208 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 208 K C 2.126 178.786 176.600 0.100 0.000 1.048 208 K CA 1.374 57.736 56.287 0.125 0.000 0.928 208 K CB -0.481 32.069 32.500 0.084 0.000 0.713 208 K HN 0.307 nan 8.250 nan 0.000 0.442 209 R N 0.255 120.798 120.500 0.072 0.000 2.081 209 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 209 R C 2.608 178.944 176.300 0.060 0.000 1.131 209 R CA 1.399 57.531 56.100 0.054 0.000 0.960 209 R CB -0.427 29.889 30.300 0.026 0.000 0.856 209 R HN 0.117 nan 8.270 nan 0.000 0.436 210 S N 0.903 116.628 115.700 0.041 0.000 2.359 210 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 210 S C 1.969 176.661 174.600 0.153 0.000 1.035 210 S CA 1.131 59.355 58.200 0.041 0.000 1.018 210 S CB -0.158 63.013 63.200 -0.047 0.000 0.876 210 S HN 0.203 nan 8.310 nan 0.000 0.448 211 I N 1.539 122.238 120.570 0.215 0.000 2.208 211 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 211 I C 2.745 179.085 176.117 0.372 0.000 1.097 211 I CA 1.245 62.775 61.300 0.384 0.000 1.363 211 I CB -0.485 37.659 38.000 0.239 0.000 1.051 211 I HN 0.391 nan 8.210 nan 0.000 0.413 212 A N -0.065 122.883 122.820 0.213 0.000 1.972 212 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 212 A C 2.259 179.934 177.584 0.152 0.000 1.169 212 A CA 1.426 53.564 52.037 0.169 0.000 0.635 212 A CB -0.349 18.715 19.000 0.108 0.000 0.810 212 A HN 0.326 nan 8.150 nan 0.000 0.446 213 E N 0.009 120.281 120.200 0.120 0.000 2.046 213 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 213 E C 2.059 178.684 176.600 0.042 0.000 0.982 213 E CA 0.939 57.377 56.400 0.064 0.000 0.800 213 E CB -0.382 29.334 29.700 0.028 0.000 0.756 213 E HN 0.662 nan 8.360 nan 0.000 0.449 214 L N -0.956 120.298 121.223 0.052 0.000 2.141 214 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 214 L C 2.046 178.726 176.870 -0.316 0.000 1.094 214 L CA 0.814 55.547 54.840 -0.179 0.000 0.763 214 L CB -0.139 41.728 42.059 -0.319 0.000 0.908 214 L HN 0.206 nan 8.230 nan 0.000 0.437 215 W N -0.302 121.038 121.300 0.066 0.000 2.870 215 W HA 0.313 4.973 4.660 -0.000 0.000 0.358 215 W C 1.005 177.556 176.519 0.053 0.000 1.043 215 W CA -0.134 57.254 57.345 0.071 0.000 1.692 215 W CB 0.147 29.665 29.460 0.096 0.000 1.100 215 W HN -0.018 nan 8.180 nan 0.000 0.557 216 G N 0.000 108.920 108.800 0.199 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.180 45.100 0.133 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925