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 1x7n_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMYKEPFGVK VDFETGIIEG AKKSVRRLSD MEGYFVDERA WKELVEKEDP DATA SEQUENCE VVYEVYAVEQ EEKEGDLNFA TTVLYPGKVG KEFFFTKGHF HAKLDRAEVY DATA SEQUENCE VALKGKGGML LQTPEGDAKW ISMEPGTVVY VPPYWAHRTV NIGDEPFIFL DATA SEQUENCE AIYPADAGHD YGTIAEKGFS KIVIEENGEV KVVDNPRWK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.062 176.300 -0.396 0.000 1.140 0 M CA 0.000 55.125 55.300 -0.292 0.000 0.988 0 M CB 0.000 32.391 32.600 -0.349 0.000 1.302 1 M N 2.340 121.769 119.600 -0.285 0.000 2.120 1 M HA 0.475 4.940 4.480 -0.024 0.000 0.354 1 M C -1.943 174.201 176.300 -0.259 0.000 1.287 1 M CA -0.298 54.874 55.300 -0.212 0.000 1.103 1 M CB 0.646 33.199 32.600 -0.078 0.000 1.623 1 M HN 0.665 nan 8.290 nan 0.000 0.471 2 Y N 5.017 125.329 120.300 0.019 0.000 2.404 2 Y HA 0.249 4.783 4.550 -0.026 0.000 0.344 2 Y C 0.315 176.234 175.900 0.032 0.000 0.995 2 Y CA -0.565 57.548 58.100 0.022 0.000 1.201 2 Y CB 0.504 38.975 38.460 0.018 0.000 1.151 2 Y HN 0.537 nan 8.280 nan 0.000 0.517 3 K N 1.966 122.467 120.400 0.168 0.000 2.380 3 K HA -0.009 4.297 4.320 -0.024 0.000 0.267 3 K C -0.135 176.554 176.600 0.149 0.000 0.990 3 K CA -0.269 56.098 56.287 0.134 0.000 0.946 3 K CB 0.442 33.015 32.500 0.122 0.000 0.937 3 K HN 0.545 nan 8.250 nan 0.000 0.491 4 E N 2.668 122.959 120.200 0.153 0.000 2.223 4 E HA 0.122 4.458 4.350 -0.024 0.000 0.282 4 E C -2.320 174.409 176.600 0.216 0.000 1.046 4 E CA -1.821 54.675 56.400 0.160 0.000 0.857 4 E CB 0.477 30.264 29.700 0.144 0.000 1.055 4 E HN 0.173 nan 8.360 nan 0.000 0.409 5 P HA 0.227 nan 4.420 nan 0.000 0.272 5 P C -1.168 176.241 177.300 0.182 0.000 1.223 5 P CA -0.093 63.047 63.100 0.066 0.000 0.784 5 P CB 0.287 31.989 31.700 0.002 0.000 0.923 6 F N -1.912 118.064 119.950 0.043 0.000 2.668 6 F HA 0.769 5.288 4.527 -0.014 0.000 0.309 6 F C -0.471 175.354 175.800 0.042 0.000 1.117 6 F CA -1.198 56.828 58.000 0.043 0.000 0.951 6 F CB 0.972 40.006 39.000 0.057 0.000 1.323 6 F HN 0.391 nan 8.300 nan 0.000 0.451 7 G N 0.769 109.715 108.800 0.243 0.000 2.420 7 G HA2 0.616 4.562 3.960 -0.024 0.000 0.331 7 G HA3 0.616 4.562 3.960 -0.024 0.000 0.331 7 G C -2.075 173.004 174.900 0.299 0.000 1.168 7 G CA -1.162 44.031 45.100 0.154 0.000 0.936 7 G HN 0.962 nan 8.290 nan 0.000 0.479 8 V N 1.367 121.435 119.914 0.257 0.000 2.789 8 V HA 0.632 4.738 4.120 -0.024 0.000 0.311 8 V C -0.744 175.427 176.094 0.129 0.000 1.073 8 V CA -1.114 61.332 62.300 0.243 0.000 0.921 8 V CB 2.190 34.247 31.823 0.390 0.000 1.009 8 V HN 0.722 nan 8.190 nan 0.000 0.426 9 K N 3.546 123.993 120.400 0.078 0.000 2.258 9 K HA 0.653 4.959 4.320 -0.024 0.000 0.284 9 K C -1.059 175.560 176.600 0.032 0.000 1.051 9 K CA -0.123 56.177 56.287 0.021 0.000 0.923 9 K CB 1.594 34.088 32.500 -0.010 0.000 1.046 9 K HN 0.511 nan 8.250 nan 0.000 0.474 10 V N 3.115 123.043 119.914 0.023 0.000 2.448 10 V HA 0.137 4.243 4.120 -0.024 0.000 0.295 10 V C -0.654 175.467 176.094 0.044 0.000 1.025 10 V CA -0.925 61.422 62.300 0.079 0.000 0.859 10 V CB 1.672 33.622 31.823 0.213 0.000 0.988 10 V HN 0.702 nan 8.190 nan 0.000 0.431 11 D N 3.711 124.135 120.400 0.040 0.000 2.339 11 D HA 0.227 4.853 4.640 -0.024 0.000 0.241 11 D C 0.555 176.972 176.300 0.195 0.000 1.183 11 D CA -0.286 53.736 54.000 0.036 0.000 0.859 11 D CB 0.896 41.689 40.800 -0.011 0.000 1.067 11 D HN 0.320 nan 8.370 nan 0.000 0.484 12 F N 1.878 121.808 119.950 -0.033 0.000 2.604 12 F HA -0.010 4.500 4.527 -0.027 0.000 0.298 12 F C 2.054 177.841 175.800 -0.022 0.000 1.131 12 F CA 0.416 58.400 58.000 -0.026 0.000 1.457 12 F CB -0.107 38.885 39.000 -0.013 0.000 1.095 12 F HN 0.460 nan 8.300 nan 0.000 0.574 13 E N -0.750 119.544 120.200 0.158 0.000 2.190 13 E HA -0.041 4.295 4.350 -0.024 0.000 0.191 13 E C 2.086 178.715 176.600 0.048 0.000 0.978 13 E CA 1.552 58.003 56.400 0.085 0.000 0.839 13 E CB -0.185 29.552 29.700 0.062 0.000 0.787 13 E HN 0.417 nan 8.360 nan 0.000 0.473 14 T N -4.026 110.548 114.554 0.033 0.000 2.975 14 T HA 0.299 4.634 4.350 -0.024 0.000 0.257 14 T C 1.554 176.238 174.700 -0.026 0.000 1.003 14 T CA 0.713 62.819 62.100 0.009 0.000 0.932 14 T CB 0.728 69.596 68.868 0.001 0.000 1.087 14 T HN 0.169 nan 8.240 nan 0.000 0.512 15 G N 1.936 110.717 108.800 -0.032 0.000 2.196 15 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.268 15 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.268 15 G C 0.103 174.875 174.900 -0.213 0.000 0.975 15 G CA 0.374 45.434 45.100 -0.068 0.000 0.648 15 G HN 0.697 nan 8.290 nan 0.000 0.538 16 I N 1.225 121.593 120.570 -0.336 0.000 2.533 16 I HA 0.242 4.398 4.170 -0.024 0.000 0.284 16 I C 0.915 176.767 176.117 -0.442 0.000 1.109 16 I CA -0.104 60.746 61.300 -0.751 0.000 1.412 16 I CB 0.674 38.389 38.000 -0.474 0.000 1.396 16 I HN 0.016 nan 8.210 nan 0.000 0.543 17 I N 6.800 127.074 120.570 -0.495 0.000 2.304 17 I HA 0.157 4.312 4.170 -0.024 0.000 0.291 17 I C 0.473 176.541 176.117 -0.082 0.000 1.018 17 I CA -0.540 60.693 61.300 -0.112 0.000 1.260 17 I CB 0.523 38.568 38.000 0.075 0.000 1.390 17 I HN 0.566 nan 8.210 nan 0.000 0.475 18 E N 4.748 124.930 120.200 -0.031 0.000 2.529 18 E HA 0.043 4.378 4.350 -0.024 0.000 0.259 18 E C 1.114 177.724 176.600 0.017 0.000 0.966 18 E CA 0.811 57.205 56.400 -0.010 0.000 0.937 18 E CB 0.398 30.100 29.700 0.003 0.000 0.923 18 E HN 0.968 nan 8.360 nan 0.000 0.468 19 G N 2.620 111.430 108.800 0.018 0.000 2.155 19 G HA2 -0.382 3.564 3.960 -0.024 0.000 0.257 19 G HA3 -0.382 3.564 3.960 -0.024 0.000 0.257 19 G C 0.821 175.740 174.900 0.031 0.000 0.983 19 G CA 0.539 45.649 45.100 0.016 0.000 0.676 19 G HN 0.652 nan 8.290 nan 0.000 0.528 20 A N -0.744 122.126 122.820 0.083 0.000 1.943 20 A HA 0.589 4.895 4.320 -0.024 0.000 0.213 20 A C 1.320 178.979 177.584 0.126 0.000 1.181 20 A CA 2.104 54.208 52.037 0.111 0.000 0.653 20 A CB 0.121 19.232 19.000 0.186 0.000 0.833 20 A HN 1.388 nan 8.150 nan 0.000 0.451 21 K N 0.084 120.598 120.400 0.190 0.000 4.754 21 K HA -0.094 4.212 4.320 -0.024 0.000 0.933 21 K C -1.263 175.329 176.600 -0.012 0.000 1.744 21 K CA 0.166 56.510 56.287 0.096 0.000 1.399 21 K CB -0.714 31.804 32.500 0.030 0.000 2.862 21 K HN 0.527 nan 8.250 nan 0.000 0.194 22 K N 2.214 122.552 120.400 -0.104 0.000 2.466 22 K HA -0.041 4.265 4.320 -0.024 0.000 0.278 22 K C 0.249 176.703 176.600 -0.243 0.000 1.048 22 K CA 0.546 56.599 56.287 -0.390 0.000 1.088 22 K CB 0.508 32.868 32.500 -0.233 0.000 0.884 22 K HN 0.417 nan 8.250 nan 0.000 0.478 23 S N 2.840 118.374 115.700 -0.276 0.000 2.480 23 S HA 0.347 4.803 4.470 -0.024 0.000 0.286 23 S C -0.650 173.822 174.600 -0.214 0.000 1.180 23 S CA -0.881 57.204 58.200 -0.192 0.000 1.075 23 S CB 0.858 63.972 63.200 -0.144 0.000 0.996 23 S HN 0.279 nan 8.310 nan 0.000 0.487 24 V N 6.463 126.263 119.914 -0.190 0.000 2.448 24 V HA 0.581 4.687 4.120 -0.024 0.000 0.295 24 V C -0.318 175.618 176.094 -0.264 0.000 1.025 24 V CA -0.902 61.280 62.300 -0.196 0.000 0.859 24 V CB 1.647 33.389 31.823 -0.134 0.000 0.988 24 V HN 0.717 nan 8.190 nan 0.000 0.431 25 R N 4.329 124.578 120.500 -0.419 0.000 2.246 25 R HA 0.524 4.849 4.340 -0.024 0.000 0.332 25 R C -0.083 176.020 176.300 -0.328 0.000 0.974 25 R CA -0.403 55.402 56.100 -0.493 0.000 0.837 25 R CB 1.400 31.098 30.300 -1.004 0.000 1.145 25 R HN 0.672 nan 8.270 nan 0.000 0.467 26 R N 1.638 122.020 120.500 -0.196 0.000 2.543 26 R HA 0.176 4.501 4.340 -0.024 0.000 0.268 26 R C 1.410 177.653 176.300 -0.095 0.000 1.067 26 R CA -0.834 55.185 56.100 -0.135 0.000 1.142 26 R CB 0.721 30.960 30.300 -0.102 0.000 1.110 26 R HN 0.229 nan 8.270 nan 0.000 0.549 27 L N 1.734 122.893 121.223 -0.106 0.000 2.079 27 L HA -0.219 4.107 4.340 -0.024 0.000 0.210 27 L C 2.137 179.114 176.870 0.179 0.000 1.081 27 L CA 2.162 56.980 54.840 -0.036 0.000 0.752 27 L CB -0.591 41.342 42.059 -0.210 0.000 0.896 27 L HN 0.820 nan 8.230 nan 0.000 0.433 28 S N -1.985 113.741 115.700 0.043 0.000 2.469 28 S HA -0.139 4.317 4.470 -0.024 0.000 0.238 28 S C 1.409 176.177 174.600 0.280 0.000 0.998 28 S CA 1.025 59.322 58.200 0.162 0.000 0.957 28 S CB -0.665 62.540 63.200 0.008 0.000 0.764 28 S HN 0.520 nan 8.310 nan 0.000 0.514 29 D N 1.212 121.702 120.400 0.150 0.000 2.349 29 D HA 0.155 4.781 4.640 -0.024 0.000 0.224 29 D C 0.526 176.899 176.300 0.121 0.000 1.029 29 D CA 0.583 54.637 54.000 0.089 0.000 0.879 29 D CB -0.018 40.756 40.800 -0.044 0.000 0.906 29 D HN 0.543 nan 8.370 nan 0.000 0.528 30 M N 0.525 120.291 119.600 0.277 0.000 3.004 30 M HA 0.142 4.608 4.480 -0.024 0.000 0.365 30 M C 0.045 176.507 176.300 0.269 0.000 1.317 30 M CA -0.313 55.129 55.300 0.236 0.000 0.821 30 M CB 1.301 33.998 32.600 0.161 0.000 1.387 30 M HN -0.232 nan 8.290 nan 0.000 0.501 31 E N 0.818 121.052 120.200 0.056 0.000 2.414 31 E HA 0.206 4.541 4.350 -0.024 0.000 0.263 31 E C 1.155 177.583 176.600 -0.286 0.000 1.000 31 E CA 1.188 57.213 56.400 -0.624 0.000 0.914 31 E CB 0.514 29.985 29.700 -0.382 0.000 0.948 31 E HN 0.667 nan 8.360 nan 0.000 0.444 32 G N 3.331 111.854 108.800 -0.460 0.000 2.143 32 G HA2 -0.314 3.632 3.960 -0.024 0.000 0.249 32 G HA3 -0.314 3.632 3.960 -0.024 0.000 0.249 32 G C 0.254 175.002 174.900 -0.254 0.000 0.981 32 G CA 0.519 45.450 45.100 -0.282 0.000 0.665 32 G HN 0.652 nan 8.290 nan 0.000 0.528 33 Y N -0.953 119.266 120.300 -0.135 0.000 2.441 33 Y HA 0.509 5.045 4.550 -0.023 0.000 0.288 33 Y C 1.465 177.332 175.900 -0.054 0.000 1.118 33 Y CA 0.205 58.262 58.100 -0.071 0.000 1.215 33 Y CB 0.276 38.679 38.460 -0.094 0.000 1.118 33 Y HN 0.225 nan 8.280 nan 0.000 0.547 34 F N -1.139 118.981 119.950 0.283 0.000 2.397 34 F HA 0.239 4.751 4.527 -0.024 0.000 0.331 34 F C 1.102 177.012 175.800 0.184 0.000 1.090 34 F CA -0.540 57.628 58.000 0.279 0.000 1.065 34 F CB 1.037 40.162 39.000 0.208 0.000 1.184 34 F HN -0.387 nan 8.300 nan 0.000 0.499 35 V N -0.146 119.988 119.914 0.367 0.000 2.427 35 V HA -0.200 3.906 4.120 -0.024 0.000 0.248 35 V C 0.694 176.906 176.094 0.197 0.000 1.051 35 V CA 1.595 64.034 62.300 0.231 0.000 1.048 35 V CB -0.408 31.537 31.823 0.203 0.000 0.666 35 V HN 0.664 nan 8.190 nan 0.000 0.456 36 D N 0.422 120.958 120.400 0.227 0.000 2.479 36 D HA 0.052 4.677 4.640 -0.024 0.000 0.218 36 D C 1.360 177.793 176.300 0.222 0.000 1.131 36 D CA -0.089 54.018 54.000 0.178 0.000 0.916 36 D CB 0.809 41.692 40.800 0.138 0.000 1.022 36 D HN 0.297 nan 8.370 nan 0.000 0.515 37 E N 3.691 124.008 120.200 0.195 0.000 2.204 37 E HA -0.163 4.172 4.350 -0.024 0.000 0.194 37 E C 1.158 177.932 176.600 0.291 0.000 0.989 37 E CA 0.689 57.229 56.400 0.233 0.000 0.824 37 E CB 0.318 30.096 29.700 0.130 0.000 0.756 37 E HN 0.478 nan 8.360 nan 0.000 0.477 38 R N -0.044 120.571 120.500 0.191 0.000 2.090 38 R HA 0.009 4.334 4.340 -0.024 0.000 0.228 38 R C 2.504 178.883 176.300 0.133 0.000 1.110 38 R CA 1.035 57.226 56.100 0.152 0.000 0.973 38 R CB -0.279 30.079 30.300 0.096 0.000 0.869 38 R HN 0.122 nan 8.270 nan 0.000 0.440 39 A N 0.662 123.557 122.820 0.126 0.000 1.902 39 A HA -0.214 4.092 4.320 -0.024 0.000 0.217 39 A C 1.885 179.517 177.584 0.080 0.000 1.181 39 A CA 1.238 53.321 52.037 0.077 0.000 0.623 39 A CB -0.870 18.166 19.000 0.060 0.000 0.818 39 A HN 0.606 nan 8.150 nan 0.000 0.443 40 W N 1.093 122.385 121.300 -0.014 0.000 2.317 40 W HA -0.274 4.371 4.660 -0.025 0.000 0.318 40 W C 2.106 178.622 176.519 -0.006 0.000 1.227 40 W CA 2.637 59.966 57.345 -0.027 0.000 1.269 40 W CB -0.059 29.446 29.460 0.075 0.000 1.155 40 W HN 0.233 nan 8.180 nan 0.000 0.484 41 K N 1.021 121.490 120.400 0.115 0.000 2.097 41 K HA -0.221 4.084 4.320 -0.024 0.000 0.205 41 K C 2.043 178.509 176.600 -0.223 0.000 1.050 41 K CA 2.225 58.424 56.287 -0.146 0.000 0.938 41 K CB -0.838 31.759 32.500 0.162 0.000 0.718 41 K HN 0.427 nan 8.250 nan 0.000 0.442 42 E N -0.348 119.788 120.200 -0.108 0.000 2.072 42 E HA -0.171 4.164 4.350 -0.024 0.000 0.191 42 E C 1.787 178.297 176.600 -0.151 0.000 0.985 42 E CA 1.033 57.374 56.400 -0.098 0.000 0.801 42 E CB -0.107 29.567 29.700 -0.044 0.000 0.750 42 E HN 0.252 nan 8.360 nan 0.000 0.452 43 L N 0.545 121.653 121.223 -0.193 0.000 2.156 43 L HA -0.074 4.252 4.340 -0.024 0.000 0.208 43 L C 2.157 178.866 176.870 -0.267 0.000 1.095 43 L CA 1.013 55.738 54.840 -0.192 0.000 0.770 43 L CB -0.219 41.747 42.059 -0.156 0.000 0.914 43 L HN 0.015 nan 8.230 nan 0.000 0.439 44 V N -0.344 119.301 119.914 -0.448 0.000 2.295 44 V HA -0.221 3.885 4.120 -0.024 0.000 0.246 44 V C 2.641 178.571 176.094 -0.273 0.000 1.049 44 V CA 1.652 63.680 62.300 -0.453 0.000 1.024 44 V CB -0.585 30.782 31.823 -0.761 0.000 0.648 44 V HN 0.414 nan 8.190 nan 0.000 0.447 45 E N 0.147 120.205 120.200 -0.236 0.000 2.077 45 E HA -0.231 4.105 4.350 -0.024 0.000 0.193 45 E C 2.208 178.741 176.600 -0.113 0.000 0.989 45 E CA 1.374 57.686 56.400 -0.146 0.000 0.800 45 E CB -0.264 29.370 29.700 -0.111 0.000 0.746 45 E HN 0.552 nan 8.360 nan 0.000 0.452 46 K N -0.031 120.301 120.400 -0.114 0.000 2.186 46 K HA -0.074 4.232 4.320 -0.024 0.000 0.202 46 K C 1.708 178.261 176.600 -0.079 0.000 1.052 46 K CA 1.200 57.436 56.287 -0.084 0.000 0.965 46 K CB 0.411 32.866 32.500 -0.076 0.000 0.746 46 K HN 0.027 nan 8.250 nan 0.000 0.457 47 E N -0.830 119.313 120.200 -0.096 0.000 2.701 47 E HA -0.085 4.251 4.350 -0.024 0.000 0.201 47 E C -0.969 175.575 176.600 -0.094 0.000 0.961 47 E CA 0.241 56.593 56.400 -0.080 0.000 1.659 47 E CB 0.570 30.233 29.700 -0.061 0.000 1.970 47 E HN 0.129 nan 8.360 nan 0.000 1.021 48 D N 2.389 122.711 120.400 -0.130 0.000 2.890 48 D HA -0.117 4.509 4.640 -0.024 0.000 0.226 48 D C -2.479 173.758 176.300 -0.105 0.000 1.207 48 D CA 0.535 54.447 54.000 -0.147 0.000 0.764 48 D CB -0.030 40.685 40.800 -0.142 0.000 0.948 48 D HN 0.154 nan 8.370 nan 0.000 0.404 49 P HA 0.101 nan 4.420 nan 0.000 0.274 49 P C -0.016 177.244 177.300 -0.066 0.000 1.246 49 P CA -0.626 62.453 63.100 -0.034 0.000 0.795 49 P CB 0.736 32.493 31.700 0.096 0.000 1.006 50 V N 2.199 122.058 119.914 -0.091 0.000 2.521 50 V HA -0.036 4.070 4.120 -0.024 0.000 0.286 50 V C 1.799 177.920 176.094 0.045 0.000 1.034 50 V CA 0.249 62.493 62.300 -0.094 0.000 1.045 50 V CB 0.804 32.514 31.823 -0.190 0.000 0.974 50 V HN 0.343 nan 8.190 nan 0.000 0.480 51 V N 4.820 124.743 119.914 0.014 0.000 2.575 51 V HA 0.135 4.240 4.120 -0.024 0.000 0.242 51 V C 0.239 176.653 176.094 0.533 0.000 1.045 51 V CA 1.037 63.398 62.300 0.101 0.000 1.065 51 V CB -0.472 31.272 31.823 -0.130 0.000 0.717 51 V HN 0.947 nan 8.190 nan 0.000 0.467 52 Y N -1.788 118.647 120.300 0.225 0.000 2.624 52 Y HA 0.777 5.313 4.550 -0.023 0.000 0.334 52 Y C -1.054 174.929 175.900 0.138 0.000 1.155 52 Y CA -1.537 56.699 58.100 0.227 0.000 1.046 52 Y CB 1.042 39.587 38.460 0.142 0.000 1.316 52 Y HN 0.006 nan 8.280 nan 0.000 0.457 53 E N 1.393 121.729 120.200 0.227 0.000 2.238 53 E HA 0.716 5.052 4.350 -0.024 0.000 0.267 53 E C -1.589 175.001 176.600 -0.016 0.000 0.887 53 E CA -1.294 55.114 56.400 0.013 0.000 0.769 53 E CB 3.174 32.887 29.700 0.022 0.000 1.187 53 E HN 0.505 nan 8.360 nan 0.000 0.416 54 V N 2.722 122.542 119.914 -0.156 0.000 2.656 54 V HA 0.342 4.448 4.120 -0.024 0.000 0.307 54 V C -1.395 174.515 176.094 -0.307 0.000 1.051 54 V CA -0.866 61.379 62.300 -0.093 0.000 0.893 54 V CB 1.008 32.865 31.823 0.057 0.000 0.999 54 V HN 0.601 nan 8.190 nan 0.000 0.426 55 Y N 2.714 123.037 120.300 0.038 0.000 2.356 55 Y HA 0.756 5.289 4.550 -0.029 0.000 0.334 55 Y C 0.391 176.309 175.900 0.030 0.000 0.958 55 Y CA -0.480 57.639 58.100 0.031 0.000 1.196 55 Y CB 1.834 40.315 38.460 0.035 0.000 1.137 55 Y HN 0.728 nan 8.280 nan 0.000 0.485 56 A N 2.776 125.663 122.820 0.112 0.000 2.342 56 A HA 0.843 5.149 4.320 -0.024 0.000 0.323 56 A C -1.356 176.170 177.584 -0.095 0.000 1.125 56 A CA -0.752 51.308 52.037 0.039 0.000 0.785 56 A CB 1.072 20.128 19.000 0.095 0.000 1.221 56 A HN 0.483 nan 8.150 nan 0.000 0.463 57 V N 3.145 122.856 119.914 -0.339 0.000 2.349 57 V HA 0.384 4.490 4.120 -0.024 0.000 0.284 57 V C -0.350 175.511 176.094 -0.388 0.000 1.014 57 V CA -0.308 61.719 62.300 -0.455 0.000 0.826 57 V CB 0.876 32.159 31.823 -0.901 0.000 1.009 57 V HN 0.967 nan 8.190 nan 0.000 0.431 58 E N 3.517 123.618 120.200 -0.165 0.000 2.256 58 E HA 0.578 4.913 4.350 -0.024 0.000 0.267 58 E C -1.114 175.466 176.600 -0.034 0.000 0.892 58 E CA -0.969 55.374 56.400 -0.095 0.000 0.775 58 E CB 2.475 32.167 29.700 -0.013 0.000 1.207 58 E HN 0.483 nan 8.360 nan 0.000 0.420 59 Q N 1.103 120.891 119.800 -0.021 0.000 2.195 59 Q HA 0.231 4.557 4.340 -0.024 0.000 0.250 59 Q C -0.453 175.557 176.000 0.016 0.000 0.988 59 Q CA -0.813 54.999 55.803 0.015 0.000 0.911 59 Q CB 1.009 29.761 28.738 0.024 0.000 1.258 59 Q HN 0.484 nan 8.270 nan 0.000 0.475 60 E N 1.510 121.724 120.200 0.023 0.000 2.502 60 E HA -0.100 4.235 4.350 -0.024 0.000 0.261 60 E C -0.679 175.934 176.600 0.021 0.000 0.974 60 E CA 0.156 56.570 56.400 0.022 0.000 0.936 60 E CB 0.373 30.086 29.700 0.021 0.000 0.926 60 E HN 0.421 nan 8.360 nan 0.000 0.459 61 E N 3.306 123.521 120.200 0.025 0.000 2.406 61 E HA 0.110 4.445 4.350 -0.024 0.000 0.258 61 E C -0.903 175.708 176.600 0.018 0.000 1.043 61 E CA -0.037 56.377 56.400 0.024 0.000 0.929 61 E CB 0.574 30.295 29.700 0.035 0.000 0.969 61 E HN 0.238 nan 8.360 nan 0.000 0.462 62 K N 2.983 123.390 120.400 0.012 0.000 2.569 62 K HA 0.136 4.442 4.320 -0.024 0.000 0.259 62 K C -1.606 174.999 176.600 0.007 0.000 0.932 62 K CA -0.609 55.685 56.287 0.011 0.000 0.833 62 K CB 1.240 33.748 32.500 0.014 0.000 1.340 62 K HN 0.684 nan 8.250 nan 0.000 0.429 63 E N 2.150 122.355 120.200 0.008 0.000 2.465 63 E HA 0.246 4.582 4.350 -0.024 0.000 0.260 63 E C 0.577 177.182 176.600 0.008 0.000 0.980 63 E CA 1.230 57.634 56.400 0.007 0.000 0.927 63 E CB 0.174 29.880 29.700 0.009 0.000 0.934 63 E HN 0.765 nan 8.360 nan 0.000 0.459 64 G N 3.464 112.267 108.800 0.006 0.000 2.217 64 G HA2 -0.246 3.700 3.960 -0.024 0.000 0.246 64 G HA3 -0.246 3.700 3.960 -0.024 0.000 0.246 64 G C 0.115 175.018 174.900 0.005 0.000 0.990 64 G CA 0.213 45.318 45.100 0.008 0.000 0.627 64 G HN 0.709 nan 8.290 nan 0.000 0.522 65 D N 0.053 120.453 120.400 0.001 0.000 2.388 65 D HA 0.722 5.348 4.640 -0.024 0.000 0.254 65 D C 0.365 176.652 176.300 -0.022 0.000 1.111 65 D CA -0.189 53.810 54.000 -0.002 0.000 0.993 65 D CB 0.979 41.782 40.800 0.005 0.000 1.118 65 D HN 0.248 nan 8.370 nan 0.000 0.502 66 L N 2.153 123.359 121.223 -0.027 0.000 2.408 66 L HA 0.399 4.724 4.340 -0.024 0.000 0.268 66 L C -0.301 176.512 176.870 -0.095 0.000 0.986 66 L CA -1.014 53.789 54.840 -0.062 0.000 0.820 66 L CB 1.936 43.982 42.059 -0.021 0.000 1.303 66 L HN 0.204 nan 8.230 nan 0.000 0.411 67 N N 2.035 120.547 118.700 -0.313 0.000 2.472 67 N HA 0.713 5.438 4.740 -0.024 0.000 0.289 67 N C -0.994 174.271 175.510 -0.408 0.000 1.156 67 N CA -0.245 52.514 53.050 -0.485 0.000 0.940 67 N CB 1.832 39.773 38.487 -0.909 0.000 1.200 67 N HN 0.415 nan 8.380 nan 0.000 0.511 68 F N -1.845 117.935 119.950 -0.285 0.000 2.626 68 F HA 0.915 5.453 4.527 0.018 0.000 0.311 68 F C -1.143 174.737 175.800 0.132 0.000 1.088 68 F CA -1.318 56.641 58.000 -0.068 0.000 0.949 68 F CB 1.313 40.303 39.000 -0.017 0.000 1.322 68 F HN 0.479 nan 8.300 nan 0.000 0.461 69 A N 1.185 124.244 122.820 0.398 0.000 2.547 69 A HA 0.708 5.014 4.320 -0.024 0.000 0.297 69 A C -0.707 177.026 177.584 0.247 0.000 1.056 69 A CA -0.347 51.868 52.037 0.297 0.000 0.688 69 A CB 1.135 20.341 19.000 0.343 0.000 1.282 69 A HN 1.236 nan 8.150 nan 0.000 0.400 70 T N -0.486 114.188 114.554 0.201 0.000 2.928 70 T HA 0.788 5.124 4.350 -0.024 0.000 0.284 70 T C -0.064 174.625 174.700 -0.018 0.000 1.008 70 T CA -0.422 61.714 62.100 0.060 0.000 1.057 70 T CB 1.444 70.351 68.868 0.065 0.000 1.018 70 T HN 0.649 nan 8.240 nan 0.000 0.493 71 T N 1.461 115.787 114.554 -0.380 0.000 2.861 71 T HA 0.524 4.860 4.350 -0.024 0.000 0.287 71 T C -0.644 173.717 174.700 -0.565 0.000 1.003 71 T CA -0.674 61.156 62.100 -0.450 0.000 0.977 71 T CB 1.537 69.997 68.868 -0.681 0.000 0.996 71 T HN 0.608 nan 8.240 nan 0.000 0.448 72 V N 4.289 124.055 119.914 -0.246 0.000 2.294 72 V HA 0.380 4.486 4.120 -0.024 0.000 0.272 72 V C -0.127 175.815 176.094 -0.253 0.000 1.027 72 V CA -0.707 61.413 62.300 -0.299 0.000 0.823 72 V CB 0.952 32.638 31.823 -0.230 0.000 1.030 72 V HN 0.730 nan 8.190 nan 0.000 0.457 73 L N 5.770 126.887 121.223 -0.176 0.000 2.255 73 L HA 0.505 4.831 4.340 -0.024 0.000 0.289 73 L C -0.567 176.372 176.870 0.115 0.000 1.046 73 L CA -0.471 54.441 54.840 0.121 0.000 0.816 73 L CB 0.737 42.976 42.059 0.300 0.000 1.197 73 L HN 0.527 nan 8.230 nan 0.000 0.427 74 Y N 5.841 126.359 120.300 0.363 0.000 2.379 74 Y HA 0.203 4.742 4.550 -0.019 0.000 0.337 74 Y C -1.713 174.388 175.900 0.335 0.000 1.238 74 Y CA -1.757 56.538 58.100 0.324 0.000 1.405 74 Y CB 0.123 38.776 38.460 0.322 0.000 1.310 74 Y HN 0.461 nan 8.280 nan 0.000 0.569 75 P HA 0.428 nan 4.420 nan 0.000 0.278 75 P C -0.277 176.858 177.300 -0.275 0.000 1.238 75 P CA -0.045 63.110 63.100 0.091 0.000 0.794 75 P CB 1.594 33.344 31.700 0.083 0.000 0.955 76 G N 1.109 109.585 108.800 -0.540 0.000 2.339 76 G HA2 0.353 4.298 3.960 -0.024 0.000 0.302 76 G HA3 0.353 4.298 3.960 -0.024 0.000 0.302 76 G C -2.035 172.368 174.900 -0.829 0.000 1.425 76 G CA -0.784 43.621 45.100 -1.159 0.000 0.899 76 G HN 0.452 nan 8.290 nan 0.000 0.619 77 K N -0.735 119.330 120.400 -0.559 0.000 2.477 77 K HA 0.654 4.960 4.320 -0.024 0.000 0.255 77 K C -1.178 175.389 176.600 -0.056 0.000 0.952 77 K CA -0.936 55.242 56.287 -0.180 0.000 0.826 77 K CB 3.216 35.569 32.500 -0.244 0.000 1.331 77 K HN 0.314 nan 8.250 nan 0.000 0.437 78 V N 2.846 122.719 119.914 -0.069 0.000 2.294 78 V HA 0.332 4.438 4.120 -0.024 0.000 0.272 78 V C 0.878 176.943 176.094 -0.049 0.000 1.027 78 V CA 0.421 62.627 62.300 -0.157 0.000 0.823 78 V CB -0.011 31.448 31.823 -0.606 0.000 1.030 78 V HN 1.133 nan 8.190 nan 0.000 0.457 79 G N 5.818 114.595 108.800 -0.037 0.000 2.602 79 G HA2 -0.340 3.606 3.960 -0.024 0.000 0.310 79 G HA3 -0.340 3.606 3.960 -0.024 0.000 0.310 79 G C 0.818 175.673 174.900 -0.074 0.000 1.183 79 G CA 0.858 45.942 45.100 -0.026 0.000 0.979 79 G HN 0.599 nan 8.290 nan 0.000 0.545 80 K N 1.294 121.653 120.400 -0.068 0.000 2.353 80 K HA 0.257 4.563 4.320 -0.024 0.000 0.195 80 K C 0.834 177.295 176.600 -0.232 0.000 1.031 80 K CA 0.273 56.469 56.287 -0.151 0.000 1.079 80 K CB 0.612 33.055 32.500 -0.095 0.000 0.857 80 K HN 0.500 nan 8.250 nan 0.000 0.535 81 E N 0.977 121.132 120.200 -0.076 0.000 2.194 81 E HA 0.133 4.469 4.350 -0.024 0.000 0.284 81 E C -0.922 175.725 176.600 0.078 0.000 1.035 81 E CA -0.520 55.919 56.400 0.065 0.000 0.836 81 E CB 0.491 30.392 29.700 0.336 0.000 1.070 81 E HN -0.069 nan 8.360 nan 0.000 0.401 82 F N 3.412 123.504 119.950 0.236 0.000 2.563 82 F HA 0.036 4.551 4.527 -0.021 0.000 0.363 82 F C 0.761 176.807 175.800 0.410 0.000 1.123 82 F CA -0.471 57.675 58.000 0.243 0.000 1.307 82 F CB 0.334 39.449 39.000 0.193 0.000 1.115 82 F HN 0.437 nan 8.300 nan 0.000 0.592 83 F N 3.416 123.567 119.950 0.334 0.000 2.635 83 F HA 0.056 4.567 4.527 -0.026 0.000 0.379 83 F C 0.175 176.183 175.800 0.346 0.000 1.094 83 F CA -0.464 57.686 58.000 0.250 0.000 1.300 83 F CB -0.687 38.467 39.000 0.256 0.000 1.035 83 F HN 0.262 nan 8.300 nan 0.000 0.581 84 F N -1.080 119.178 119.950 0.513 0.000 2.685 84 F HA 0.641 5.152 4.527 -0.026 0.000 0.315 84 F C -0.493 175.356 175.800 0.081 0.000 1.126 84 F CA -1.849 56.299 58.000 0.246 0.000 0.950 84 F CB 0.228 39.313 39.000 0.141 0.000 1.360 84 F HN 0.350 nan 8.300 nan 0.000 0.469 85 T N -1.636 113.057 114.554 0.232 0.000 2.882 85 T HA 0.319 4.655 4.350 -0.024 0.000 0.287 85 T C 0.733 175.555 174.700 0.205 0.000 1.014 85 T CA -0.537 61.483 62.100 -0.134 0.000 1.049 85 T CB 1.368 70.031 68.868 -0.343 0.000 1.001 85 T HN 0.789 nan 8.240 nan 0.000 0.525 86 K N 1.359 121.898 120.400 0.231 0.000 2.034 86 K HA 0.107 4.412 4.320 -0.024 0.000 0.214 86 K C 1.199 178.005 176.600 0.345 0.000 1.051 86 K CA 1.463 57.835 56.287 0.143 0.000 0.931 86 K CB -0.926 31.662 32.500 0.146 0.000 0.715 86 K HN 1.154 nan 8.250 nan 0.000 0.446 87 G N 1.472 110.481 108.800 0.348 0.000 2.719 87 G HA2 -0.124 3.821 3.960 -0.024 0.000 0.686 87 G HA3 -0.124 3.821 3.960 -0.024 0.000 0.686 87 G C -1.071 173.945 174.900 0.193 0.000 1.201 87 G CA -0.288 44.936 45.100 0.206 0.000 0.768 87 G HN 0.542 nan 8.290 nan 0.000 0.629 88 H N -0.529 118.358 119.070 -0.304 0.000 3.037 88 H HA 0.638 5.176 4.556 -0.029 0.000 0.336 88 H C -1.370 173.577 175.328 -0.635 0.000 1.323 88 H CA -1.184 54.587 56.048 -0.462 0.000 1.159 88 H CB 0.617 29.909 29.762 -0.783 0.000 1.882 88 H HN 0.504 nan 8.280 nan 0.000 0.535 89 F N 0.694 120.475 119.950 -0.283 0.000 2.370 89 F HA 0.296 4.809 4.527 -0.023 0.000 0.319 89 F C 1.231 176.939 175.800 -0.153 0.000 1.129 89 F CA -0.172 57.668 58.000 -0.266 0.000 1.109 89 F CB 0.658 39.581 39.000 -0.128 0.000 1.262 89 F HN 0.499 nan 8.300 nan 0.000 0.534 90 H N -0.129 119.071 119.070 0.217 0.000 2.615 90 H HA 0.325 4.864 4.556 -0.029 0.000 0.363 90 H C 0.662 176.034 175.328 0.073 0.000 1.148 90 H CA -0.036 56.078 56.048 0.110 0.000 1.401 90 H CB 1.157 30.959 29.762 0.068 0.000 1.461 90 H HN 0.752 nan 8.280 nan 0.000 0.588 91 A N 3.039 125.962 122.820 0.171 0.000 1.898 91 A HA -0.091 4.215 4.320 -0.024 0.000 0.216 91 A C 0.801 178.420 177.584 0.059 0.000 1.181 91 A CA 1.003 53.098 52.037 0.097 0.000 0.620 91 A CB -0.096 18.956 19.000 0.085 0.000 0.819 91 A HN 0.613 nan 8.150 nan 0.000 0.442 92 K N 0.932 121.361 120.400 0.049 0.000 2.219 92 K HA 0.367 4.673 4.320 -0.024 0.000 0.280 92 K C 0.311 176.908 176.600 -0.006 0.000 1.104 92 K CA -0.268 56.022 56.287 0.006 0.000 0.925 92 K CB 0.731 33.222 32.500 -0.014 0.000 1.261 92 K HN 0.350 nan 8.250 nan 0.000 0.445 93 L N 1.801 122.983 121.223 -0.068 0.000 2.081 93 L HA -0.258 4.068 4.340 -0.024 0.000 0.212 93 L C 1.683 178.305 176.870 -0.413 0.000 1.080 93 L CA 1.493 56.234 54.840 -0.165 0.000 0.754 93 L CB -0.214 41.719 42.059 -0.210 0.000 0.893 93 L HN 0.669 nan 8.230 nan 0.000 0.433 94 D N -1.167 118.901 120.400 -0.553 0.000 2.336 94 D HA -0.075 4.551 4.640 -0.024 0.000 0.229 94 D C 0.655 176.868 176.300 -0.145 0.000 1.061 94 D CA -0.006 53.656 54.000 -0.563 0.000 0.875 94 D CB -0.212 40.363 40.800 -0.374 0.000 0.904 94 D HN 0.004 nan 8.370 nan 0.000 0.525 95 R N 0.793 121.264 120.500 -0.049 0.000 2.347 95 R HA 0.585 4.911 4.340 -0.024 0.000 0.304 95 R C 0.326 176.700 176.300 0.124 0.000 1.072 95 R CA -0.118 55.978 56.100 -0.007 0.000 0.980 95 R CB 0.739 30.944 30.300 -0.158 0.000 0.986 95 R HN 0.189 nan 8.270 nan 0.000 0.448 96 A N 2.283 125.146 122.820 0.071 0.000 2.257 96 A HA 0.565 4.871 4.320 -0.024 0.000 0.290 96 A C -0.459 177.176 177.584 0.085 0.000 1.201 96 A CA -0.151 51.912 52.037 0.044 0.000 0.863 96 A CB 0.536 19.544 19.000 0.013 0.000 1.256 96 A HN 0.688 nan 8.150 nan 0.000 0.506 97 E N -1.808 118.389 120.200 -0.005 0.000 2.392 97 E HA 0.550 4.886 4.350 -0.024 0.000 0.279 97 E C -2.117 174.518 176.600 0.058 0.000 0.964 97 E CA -0.534 55.914 56.400 0.080 0.000 0.777 97 E CB 2.211 31.967 29.700 0.095 0.000 1.249 97 E HN 0.415 nan 8.360 nan 0.000 0.449 98 V N 3.412 123.411 119.914 0.141 0.000 2.487 98 V HA 0.443 4.549 4.120 -0.024 0.000 0.298 98 V C -1.268 174.932 176.094 0.178 0.000 1.028 98 V CA -0.663 61.728 62.300 0.151 0.000 0.860 98 V CB 1.049 32.947 31.823 0.124 0.000 0.991 98 V HN 0.587 nan 8.190 nan 0.000 0.427 99 Y N 2.929 123.188 120.300 -0.067 0.000 2.409 99 Y HA 0.703 5.247 4.550 -0.009 0.000 0.339 99 Y C 0.042 175.902 175.900 -0.065 0.000 1.033 99 Y CA -1.068 56.985 58.100 -0.079 0.000 1.094 99 Y CB 2.236 40.553 38.460 -0.237 0.000 1.210 99 Y HN 0.346 nan 8.280 nan 0.000 0.456 100 V N 2.971 122.939 119.914 0.090 0.000 2.409 100 V HA 0.616 4.722 4.120 -0.024 0.000 0.290 100 V C -0.174 175.927 176.094 0.012 0.000 1.017 100 V CA -1.278 61.032 62.300 0.016 0.000 0.841 100 V CB 1.081 32.877 31.823 -0.045 0.000 1.003 100 V HN 0.904 nan 8.190 nan 0.000 0.426 101 A N 4.910 127.741 122.820 0.020 0.000 2.450 101 A HA 0.678 4.983 4.320 -0.024 0.000 0.255 101 A C 0.659 178.211 177.584 -0.053 0.000 1.096 101 A CA -0.013 52.049 52.037 0.041 0.000 0.778 101 A CB 0.392 19.478 19.000 0.143 0.000 1.031 101 A HN 0.903 nan 8.150 nan 0.000 0.494 102 L N 0.903 122.065 121.223 -0.102 0.000 2.547 102 L HA 0.371 4.697 4.340 -0.024 0.000 0.218 102 L C 0.878 177.713 176.870 -0.058 0.000 1.048 102 L CA 0.545 55.264 54.840 -0.202 0.000 0.859 102 L CB 0.159 41.995 42.059 -0.372 0.000 1.128 102 L HN 0.734 nan 8.230 nan 0.000 0.483 103 K N -0.578 119.826 120.400 0.006 0.000 2.562 103 K HA 0.501 4.807 4.320 -0.024 0.000 0.267 103 K C -0.641 176.074 176.600 0.192 0.000 0.938 103 K CA 0.117 56.448 56.287 0.072 0.000 0.840 103 K CB 2.148 34.671 32.500 0.039 0.000 1.390 103 K HN 0.070 nan 8.250 nan 0.000 0.428 104 G N 2.189 111.104 108.800 0.192 0.000 2.627 104 G HA2 -0.172 3.774 3.960 -0.024 0.000 0.214 104 G HA3 -0.172 3.774 3.960 -0.024 0.000 0.214 104 G C -1.475 173.549 174.900 0.207 0.000 1.331 104 G CA -0.282 44.956 45.100 0.229 0.000 0.891 104 G HN 0.588 nan 8.290 nan 0.000 0.539 105 K N -0.179 120.247 120.400 0.044 0.000 2.507 105 K HA 0.685 4.991 4.320 -0.024 0.000 0.252 105 K C 0.393 176.625 176.600 -0.613 0.000 0.943 105 K CA 0.263 56.439 56.287 -0.185 0.000 0.808 105 K CB 1.292 33.720 32.500 -0.119 0.000 1.142 105 K HN 1.656 nan 8.250 nan 0.000 0.426 106 G N 1.064 109.291 108.800 -0.954 0.000 2.664 106 G HA2 0.745 4.690 3.960 -0.024 0.000 0.303 106 G HA3 0.745 4.690 3.960 -0.024 0.000 0.303 106 G C -0.972 173.499 174.900 -0.715 0.000 1.243 106 G CA -0.367 43.920 45.100 -1.355 0.000 0.826 106 G HN 0.831 nan 8.290 nan 0.000 0.498 107 G N -1.338 107.064 108.800 -0.664 0.000 2.451 107 G HA2 0.570 4.516 3.960 -0.024 0.000 0.292 107 G HA3 0.570 4.516 3.960 -0.024 0.000 0.292 107 G C -1.558 172.811 174.900 -0.885 0.000 1.427 107 G CA -0.336 44.171 45.100 -0.988 0.000 0.792 107 G HN 0.800 nan 8.290 nan 0.000 0.498 108 M N 0.829 119.759 119.600 -1.116 0.000 2.383 108 M HA 0.683 5.149 4.480 -0.024 0.000 0.325 108 M C -1.276 174.664 176.300 -0.601 0.000 1.092 108 M CA -0.880 53.983 55.300 -0.728 0.000 0.961 108 M CB 1.697 33.880 32.600 -0.695 0.000 1.672 108 M HN 0.400 nan 8.290 nan 0.000 0.438 109 L N 5.488 126.514 121.223 -0.328 0.000 2.295 109 L HA 0.563 4.889 4.340 -0.024 0.000 0.285 109 L C -1.376 175.395 176.870 -0.165 0.000 1.035 109 L CA -0.734 53.994 54.840 -0.186 0.000 0.806 109 L CB 1.524 43.359 42.059 -0.374 0.000 1.214 109 L HN 0.661 nan 8.230 nan 0.000 0.426 110 L N 3.512 124.760 121.223 0.041 0.000 2.354 110 L HA 0.625 4.951 4.340 -0.024 0.000 0.264 110 L C -0.580 176.573 176.870 0.472 0.000 1.008 110 L CA -0.304 54.670 54.840 0.224 0.000 0.819 110 L CB 2.016 44.056 42.059 -0.032 0.000 1.339 110 L HN 0.494 nan 8.230 nan 0.000 0.420 111 Q N 0.179 120.246 119.800 0.445 0.000 2.309 111 Q HA 0.545 4.871 4.340 -0.024 0.000 0.273 111 Q C -1.021 174.917 176.000 -0.103 0.000 1.040 111 Q CA -0.636 55.239 55.803 0.121 0.000 0.834 111 Q CB 2.202 30.776 28.738 -0.273 0.000 1.345 111 Q HN 0.786 nan 8.270 nan 0.000 0.414 112 T N -0.066 114.241 114.554 -0.412 0.000 2.816 112 T HA 0.403 4.738 4.350 -0.024 0.000 0.282 112 T C -1.952 172.736 174.700 -0.020 0.000 0.993 112 T CA -1.377 60.447 62.100 -0.459 0.000 0.994 112 T CB 0.701 69.130 68.868 -0.732 0.000 1.025 112 T HN 0.449 nan 8.240 nan 0.000 0.529 113 P HA 0.015 nan 4.420 nan 0.000 0.225 113 P C 0.947 178.223 177.300 -0.041 0.000 1.148 113 P CA 0.825 63.869 63.100 -0.093 0.000 0.779 113 P CB 0.015 31.576 31.700 -0.231 0.000 0.780 114 E N -1.613 118.546 120.200 -0.070 0.000 2.435 114 E HA 0.133 4.469 4.350 -0.024 0.000 0.195 114 E C 1.319 177.959 176.600 0.066 0.000 1.029 114 E CA 0.572 56.959 56.400 -0.021 0.000 0.865 114 E CB -0.268 29.392 29.700 -0.068 0.000 0.833 114 E HN 0.202 nan 8.360 nan 0.000 0.510 115 G N 1.935 110.758 108.800 0.038 0.000 2.179 115 G HA2 -0.207 3.739 3.960 -0.024 0.000 0.220 115 G HA3 -0.207 3.739 3.960 -0.024 0.000 0.220 115 G C -0.444 174.364 174.900 -0.154 0.000 0.990 115 G CA -0.158 44.953 45.100 0.018 0.000 0.646 115 G HN 0.232 nan 8.290 nan 0.000 0.517 116 D N 1.392 121.733 120.400 -0.098 0.000 2.383 116 D HA 0.585 5.210 4.640 -0.024 0.000 0.252 116 D C 0.608 176.929 176.300 0.035 0.000 1.166 116 D CA 1.305 55.279 54.000 -0.044 0.000 0.879 116 D CB 1.269 42.062 40.800 -0.011 0.000 1.164 116 D HN 0.697 nan 8.370 nan 0.000 0.462 117 A N 2.963 125.823 122.820 0.067 0.000 2.337 117 A HA 0.735 5.041 4.320 -0.024 0.000 0.331 117 A C -0.418 177.285 177.584 0.197 0.000 1.137 117 A CA -0.697 51.433 52.037 0.155 0.000 0.807 117 A CB 1.302 20.324 19.000 0.038 0.000 1.250 117 A HN 0.488 nan 8.150 nan 0.000 0.468 118 K N 0.893 121.407 120.400 0.188 0.000 2.498 118 K HA 0.423 4.729 4.320 -0.024 0.000 0.254 118 K C -1.794 174.849 176.600 0.072 0.000 0.933 118 K CA -0.484 55.849 56.287 0.077 0.000 0.806 118 K CB 1.526 33.971 32.500 -0.091 0.000 1.301 118 K HN 0.818 nan 8.250 nan 0.000 0.432 119 W N 7.247 128.483 121.300 -0.107 0.000 2.587 119 W HA 0.507 5.160 4.660 -0.011 0.000 0.324 119 W C -1.689 174.744 176.519 -0.144 0.000 1.040 119 W CA -0.858 56.409 57.345 -0.131 0.000 1.222 119 W CB 0.932 30.331 29.460 -0.102 0.000 1.381 119 W HN 0.340 nan 8.180 nan 0.000 0.483 120 I N 4.940 124.963 120.570 -0.911 0.000 2.418 120 I HA 0.119 4.275 4.170 -0.024 0.000 0.287 120 I C 0.389 175.850 176.117 -1.093 0.000 1.008 120 I CA -0.662 60.187 61.300 -0.752 0.000 1.104 120 I CB 1.369 39.050 38.000 -0.532 0.000 1.264 120 I HN 0.231 nan 8.210 nan 0.000 0.438 121 S N 7.137 122.462 115.700 -0.626 0.000 2.562 121 S HA 0.496 4.952 4.470 -0.024 0.000 0.281 121 S C 0.046 174.465 174.600 -0.301 0.000 1.333 121 S CA -0.185 57.798 58.200 -0.361 0.000 1.052 121 S CB 0.609 63.804 63.200 -0.008 0.000 0.884 121 S HN 0.456 nan 8.310 nan 0.000 0.506 122 M N 3.101 122.550 119.600 -0.251 0.000 2.204 122 M HA 0.341 4.807 4.480 -0.024 0.000 0.293 122 M C -0.385 175.913 176.300 -0.003 0.000 0.994 122 M CA -0.268 54.974 55.300 -0.097 0.000 0.925 122 M CB 1.842 34.455 32.600 0.022 0.000 1.577 122 M HN 0.764 nan 8.290 nan 0.000 0.439 123 E N 3.142 123.364 120.200 0.037 0.000 2.392 123 E HA 0.681 5.017 4.350 -0.024 0.000 0.269 123 E C -2.939 173.708 176.600 0.078 0.000 0.924 123 E CA -2.439 54.002 56.400 0.067 0.000 0.784 123 E CB 1.777 31.490 29.700 0.021 0.000 1.292 123 E HN 0.168 nan 8.360 nan 0.000 0.447 124 P HA -0.003 nan 4.420 nan 0.000 0.260 124 P C 0.553 177.866 177.300 0.021 0.000 1.172 124 P CA 2.123 65.251 63.100 0.045 0.000 0.760 124 P CB 0.352 32.079 31.700 0.045 0.000 0.773 125 G N 1.835 110.634 108.800 -0.001 0.000 2.234 125 G HA2 -0.219 3.727 3.960 -0.024 0.000 0.235 125 G HA3 -0.219 3.727 3.960 -0.024 0.000 0.235 125 G C 0.330 175.225 174.900 -0.008 0.000 0.997 125 G CA -0.042 45.056 45.100 -0.004 0.000 0.623 125 G HN 0.583 nan 8.290 nan 0.000 0.514 126 T N 1.738 116.290 114.554 -0.004 0.000 2.853 126 T HA 0.461 4.796 4.350 -0.024 0.000 0.298 126 T C 0.361 175.050 174.700 -0.019 0.000 0.978 126 T CA 0.218 62.306 62.100 -0.019 0.000 1.152 126 T CB 1.956 70.807 68.868 -0.029 0.000 0.914 126 T HN 0.461 nan 8.240 nan 0.000 0.539 127 V N 5.102 125.003 119.914 -0.022 0.000 2.398 127 V HA 0.378 4.484 4.120 -0.024 0.000 0.286 127 V C 0.081 176.159 176.094 -0.026 0.000 1.026 127 V CA -0.703 61.592 62.300 -0.008 0.000 0.868 127 V CB 1.743 33.568 31.823 0.003 0.000 0.982 127 V HN 0.648 nan 8.190 nan 0.000 0.443 128 V N 5.223 125.119 119.914 -0.030 0.000 2.384 128 V HA 0.313 4.419 4.120 -0.024 0.000 0.287 128 V C -0.682 175.392 176.094 -0.034 0.000 1.020 128 V CA -0.786 61.454 62.300 -0.099 0.000 0.850 128 V CB 1.467 33.133 31.823 -0.262 0.000 0.987 128 V HN 0.796 nan 8.190 nan 0.000 0.436 129 Y N 5.099 125.307 120.300 -0.152 0.000 2.452 129 Y HA 0.484 5.009 4.550 -0.042 0.000 0.348 129 Y C -0.024 175.750 175.900 -0.209 0.000 0.985 129 Y CA -0.390 57.631 58.100 -0.131 0.000 1.214 129 Y CB 1.112 39.508 38.460 -0.107 0.000 1.136 129 Y HN 0.433 nan 8.280 nan 0.000 0.523 130 V N 10.049 129.561 119.914 -0.670 0.000 2.339 130 V HA 0.245 4.351 4.120 -0.024 0.000 0.261 130 V C -2.081 173.524 176.094 -0.815 0.000 1.058 130 V CA -1.825 60.065 62.300 -0.683 0.000 0.897 130 V CB 0.219 31.697 31.823 -0.575 0.000 1.052 130 V HN 0.713 nan 8.190 nan 0.000 0.480 131 P HA 0.296 nan 4.420 nan 0.000 0.274 131 P C -2.666 174.691 177.300 0.095 0.000 1.256 131 P CA -1.895 60.965 63.100 -0.400 0.000 0.795 131 P CB -0.181 31.523 31.700 0.006 0.000 1.038 132 P HA -0.091 nan 4.420 nan 0.000 0.263 132 P C -0.573 176.971 177.300 0.407 0.000 1.175 132 P CA 0.995 64.217 63.100 0.204 0.000 0.761 132 P CB -0.330 31.523 31.700 0.255 0.000 0.794 133 Y N -2.003 118.418 120.300 0.201 0.000 4.936 133 Y HA -0.192 4.345 4.550 -0.022 0.000 0.266 133 Y C -0.095 175.884 175.900 0.131 0.000 0.909 133 Y CA 0.572 58.741 58.100 0.116 0.000 1.828 133 Y CB -2.562 35.874 38.460 -0.039 0.000 1.283 133 Y HN 0.394 nan 8.280 nan 0.000 0.511 134 W N 1.478 122.884 121.300 0.177 0.000 2.349 134 W HA 0.745 5.393 4.660 -0.020 0.000 0.309 134 W C 0.392 176.825 176.519 -0.143 0.000 1.083 134 W CA -0.345 57.025 57.345 0.042 0.000 1.224 134 W CB 0.889 30.325 29.460 -0.041 0.000 1.256 134 W HN 0.183 nan 8.180 nan 0.000 0.461 135 A N 4.352 126.919 122.820 -0.423 0.000 2.406 135 A HA 0.429 4.735 4.320 -0.024 0.000 0.243 135 A C -0.268 177.176 177.584 -0.233 0.000 1.082 135 A CA 0.090 51.578 52.037 -0.915 0.000 0.786 135 A CB 0.091 17.964 19.000 -1.878 0.000 1.029 135 A HN 0.694 nan 8.150 nan 0.000 0.495 136 H N 0.042 118.904 119.070 -0.346 0.000 2.954 136 H HA 0.700 5.247 4.556 -0.014 0.000 0.361 136 H C -0.956 174.224 175.328 -0.247 0.000 1.122 136 H CA -0.824 55.063 56.048 -0.267 0.000 1.217 136 H CB 0.994 30.505 29.762 -0.417 0.000 1.776 136 H HN 0.833 nan 8.280 nan 0.000 0.533 137 R N 1.947 122.269 120.500 -0.296 0.000 2.621 137 R HA 0.446 4.772 4.340 -0.024 0.000 0.284 137 R C -1.157 174.964 176.300 -0.299 0.000 0.998 137 R CA -0.442 55.438 56.100 -0.368 0.000 0.895 137 R CB 1.955 31.751 30.300 -0.841 0.000 1.195 137 R HN 0.858 nan 8.270 nan 0.000 0.450 138 T N 0.075 114.559 114.554 -0.117 0.000 2.929 138 T HA 0.638 4.973 4.350 -0.024 0.000 0.284 138 T C -0.377 174.442 174.700 0.198 0.000 1.014 138 T CA -0.713 61.384 62.100 -0.006 0.000 1.051 138 T CB 1.858 70.767 68.868 0.069 0.000 1.028 138 T HN 0.241 nan 8.240 nan 0.000 0.485 139 V N 2.190 122.253 119.914 0.249 0.000 2.686 139 V HA 0.490 4.596 4.120 -0.024 0.000 0.306 139 V C -0.605 175.582 176.094 0.156 0.000 1.065 139 V CA -1.062 61.434 62.300 0.328 0.000 0.894 139 V CB 1.918 33.983 31.823 0.404 0.000 1.004 139 V HN 0.982 nan 8.190 nan 0.000 0.424 140 N N 4.037 122.861 118.700 0.206 0.000 2.462 140 N HA 0.336 5.062 4.740 -0.024 0.000 0.242 140 N C 0.415 175.758 175.510 -0.279 0.000 1.010 140 N CA -0.513 52.540 53.050 0.004 0.000 0.939 140 N CB 1.242 39.878 38.487 0.248 0.000 1.127 140 N HN 0.818 nan 8.380 nan 0.000 0.509 141 I N 0.473 120.702 120.570 -0.569 0.000 3.875 141 I HA 0.491 4.647 4.170 -0.024 0.000 0.329 141 I C 0.747 176.451 176.117 -0.688 0.000 1.295 141 I CA -0.504 60.096 61.300 -1.166 0.000 1.129 141 I CB 0.265 37.785 38.000 -0.802 0.000 1.008 141 I HN 0.253 nan 8.210 nan 0.000 0.413 142 G N 0.309 108.912 108.800 -0.327 0.000 3.075 142 G HA2 0.287 4.233 3.960 -0.024 0.000 0.253 142 G HA3 0.287 4.233 3.960 -0.024 0.000 0.253 142 G C -0.384 174.502 174.900 -0.023 0.000 1.353 142 G CA -0.253 44.770 45.100 -0.128 0.000 1.051 142 G HN 0.106 nan 8.290 nan 0.000 0.553 143 D N -0.596 119.812 120.400 0.013 0.000 2.379 143 D HA 0.092 4.718 4.640 -0.024 0.000 0.208 143 D C 0.738 177.071 176.300 0.056 0.000 1.065 143 D CA 0.403 54.425 54.000 0.036 0.000 0.848 143 D CB 0.818 41.638 40.800 0.032 0.000 0.949 143 D HN 0.660 nan 8.370 nan 0.000 0.509 144 E N 0.659 120.898 120.200 0.066 0.000 2.320 144 E HA 0.510 4.845 4.350 -0.024 0.000 0.264 144 E C -2.954 173.713 176.600 0.112 0.000 0.923 144 E CA -2.345 54.108 56.400 0.089 0.000 0.796 144 E CB 1.880 31.625 29.700 0.075 0.000 1.262 144 E HN -0.328 nan 8.360 nan 0.000 0.428 145 P HA -0.040 nan 4.420 nan 0.000 0.265 145 P C -1.281 176.095 177.300 0.126 0.000 1.187 145 P CA 0.195 63.315 63.100 0.033 0.000 0.766 145 P CB 0.080 31.722 31.700 -0.096 0.000 0.820 146 F N 5.144 125.077 119.950 -0.029 0.000 2.388 146 F HA 0.537 5.055 4.527 -0.015 0.000 0.358 146 F C -0.873 174.917 175.800 -0.017 0.000 1.122 146 F CA -1.100 56.920 58.000 0.034 0.000 1.056 146 F CB 0.176 39.239 39.000 0.105 0.000 1.155 146 F HN 0.117 nan 8.300 nan 0.000 0.461 147 I N 8.134 128.488 120.570 -0.361 0.000 2.465 147 I HA 0.506 4.662 4.170 -0.024 0.000 0.291 147 I C -1.021 174.823 176.117 -0.455 0.000 1.014 147 I CA -0.795 60.224 61.300 -0.469 0.000 1.093 147 I CB 1.618 39.478 38.000 -0.233 0.000 1.267 147 I HN 0.567 nan 8.210 nan 0.000 0.431 148 F N 4.866 124.591 119.950 -0.374 0.000 2.685 148 F HA 0.776 5.275 4.527 -0.047 0.000 0.315 148 F C -1.767 173.922 175.800 -0.185 0.000 1.126 148 F CA -1.303 56.518 58.000 -0.298 0.000 0.950 148 F CB 1.320 40.141 39.000 -0.298 0.000 1.360 148 F HN 0.222 nan 8.300 nan 0.000 0.469 149 L N 2.208 123.499 121.223 0.113 0.000 2.346 149 L HA 0.939 5.265 4.340 -0.024 0.000 0.276 149 L C -1.029 175.863 176.870 0.037 0.000 1.006 149 L CA -0.746 54.134 54.840 0.067 0.000 0.817 149 L CB 1.467 43.525 42.059 -0.001 0.000 1.272 149 L HN 1.039 nan 8.230 nan 0.000 0.421 150 A N 5.378 128.204 122.820 0.009 0.000 2.371 150 A HA 0.847 5.153 4.320 -0.024 0.000 0.311 150 A C -1.248 176.448 177.584 0.188 0.000 1.068 150 A CA -0.412 51.525 52.037 -0.168 0.000 0.744 150 A CB 0.947 19.563 19.000 -0.639 0.000 1.239 150 A HN 0.591 nan 8.150 nan 0.000 0.435 151 I N 2.577 123.252 120.570 0.175 0.000 2.433 151 I HA 0.598 4.753 4.170 -0.024 0.000 0.292 151 I C -0.866 175.413 176.117 0.271 0.000 1.001 151 I CA -0.302 61.117 61.300 0.199 0.000 1.119 151 I CB 1.532 39.582 38.000 0.083 0.000 1.289 151 I HN 0.635 nan 8.210 nan 0.000 0.438 152 Y N 3.960 124.298 120.300 0.062 0.000 2.571 152 Y HA 0.762 5.286 4.550 -0.043 0.000 0.341 152 Y C -3.150 172.741 175.900 -0.015 0.000 1.076 152 Y CA -3.771 54.337 58.100 0.015 0.000 1.029 152 Y CB 0.533 39.012 38.460 0.032 0.000 1.308 152 Y HN 0.290 nan 8.280 nan 0.000 0.461 153 P HA 0.125 nan 4.420 nan 0.000 0.265 153 P C 0.310 177.579 177.300 -0.051 0.000 1.193 153 P CA 0.750 63.826 63.100 -0.040 0.000 0.765 153 P CB 1.097 32.769 31.700 -0.048 0.000 0.823 154 A N 3.545 126.325 122.820 -0.067 0.000 2.121 154 A HA -0.147 4.159 4.320 -0.024 0.000 0.218 154 A C 1.292 178.875 177.584 -0.001 0.000 1.154 154 A CA 1.618 53.626 52.037 -0.048 0.000 0.679 154 A CB -0.801 18.175 19.000 -0.039 0.000 0.795 154 A HN 0.613 nan 8.150 nan 0.000 0.458 155 D N -1.338 119.056 120.400 -0.011 0.000 2.402 155 D HA 0.401 5.027 4.640 -0.024 0.000 0.216 155 D C 1.187 177.470 176.300 -0.028 0.000 1.128 155 D CA 0.590 54.587 54.000 -0.004 0.000 0.833 155 D CB -0.197 40.602 40.800 -0.002 0.000 0.971 155 D HN 0.211 nan 8.370 nan 0.000 0.503 156 A N 0.762 123.538 122.820 -0.073 0.000 1.897 156 A HA 0.422 4.728 4.320 -0.024 0.000 0.215 156 A C 1.661 179.188 177.584 -0.095 0.000 1.181 156 A CA 1.177 53.104 52.037 -0.184 0.000 0.620 156 A CB -1.050 17.619 19.000 -0.552 0.000 0.821 156 A HN 0.689 nan 8.150 nan 0.000 0.443 157 G N -1.766 106.982 108.800 -0.087 0.000 2.752 157 G HA2 -0.094 3.852 3.960 -0.024 0.000 0.234 157 G HA3 -0.094 3.852 3.960 -0.024 0.000 0.234 157 G C -0.488 174.273 174.900 -0.232 0.000 1.367 157 G CA 0.172 45.249 45.100 -0.037 0.000 0.879 157 G HN 1.110 nan 8.290 nan 0.000 0.563 158 H N -0.510 118.620 119.070 0.099 0.000 2.771 158 H HA 0.573 5.113 4.556 -0.026 0.000 0.361 158 H C -1.028 174.305 175.328 0.008 0.000 1.108 158 H CA -0.158 55.875 56.048 -0.026 0.000 1.201 158 H CB 2.128 31.762 29.762 -0.214 0.000 1.681 158 H HN 0.614 nan 8.280 nan 0.000 0.534 159 D N 2.276 122.732 120.400 0.093 0.000 2.464 159 D HA 0.121 4.746 4.640 -0.024 0.000 0.243 159 D C -0.354 175.989 176.300 0.072 0.000 1.104 159 D CA -0.339 53.736 54.000 0.124 0.000 0.883 159 D CB 0.215 41.106 40.800 0.151 0.000 1.050 159 D HN 0.517 nan 8.370 nan 0.000 0.524 160 Y N 1.701 122.135 120.300 0.224 0.000 2.448 160 Y HA 0.174 4.709 4.550 -0.025 0.000 0.289 160 Y C 2.410 178.421 175.900 0.185 0.000 1.114 160 Y CA 0.634 58.869 58.100 0.224 0.000 1.235 160 Y CB 0.425 38.997 38.460 0.186 0.000 1.045 160 Y HN 0.535 nan 8.280 nan 0.000 0.554 161 G N -0.533 108.431 108.800 0.274 0.000 2.418 161 G HA2 -0.241 3.705 3.960 -0.024 0.000 0.217 161 G HA3 -0.241 3.705 3.960 -0.024 0.000 0.217 161 G C 1.712 176.680 174.900 0.114 0.000 1.158 161 G CA 1.658 46.859 45.100 0.169 0.000 0.771 161 G HN 0.277 nan 8.290 nan 0.000 0.545 162 T N 1.695 116.325 114.554 0.126 0.000 2.684 162 T HA -0.103 4.233 4.350 -0.024 0.000 0.267 162 T C 2.309 177.068 174.700 0.099 0.000 1.036 162 T CA 1.023 63.186 62.100 0.104 0.000 1.148 162 T CB -0.084 68.873 68.868 0.147 0.000 0.863 162 T HN 0.097 nan 8.240 nan 0.000 0.436 163 I N 1.533 122.176 120.570 0.122 0.000 2.353 163 I HA -0.005 4.150 4.170 -0.024 0.000 0.248 163 I C 2.891 178.995 176.117 -0.021 0.000 1.119 163 I CA 0.703 62.035 61.300 0.054 0.000 1.417 163 I CB -1.646 36.418 38.000 0.107 0.000 1.078 163 I HN 0.177 nan 8.210 nan 0.000 0.421 164 A N 1.359 124.162 122.820 -0.028 0.000 1.972 164 A HA -0.215 4.090 4.320 -0.024 0.000 0.219 164 A C 2.211 179.640 177.584 -0.259 0.000 1.169 164 A CA 1.901 53.762 52.037 -0.293 0.000 0.635 164 A CB -0.522 18.443 19.000 -0.059 0.000 0.810 164 A HN 0.678 nan 8.150 nan 0.000 0.446 165 E N -1.003 119.130 120.200 -0.112 0.000 2.127 165 E HA 0.006 4.342 4.350 -0.024 0.000 0.191 165 E C 1.702 178.253 176.600 -0.081 0.000 0.964 165 E CA 0.657 57.001 56.400 -0.094 0.000 0.832 165 E CB -0.161 29.503 29.700 -0.060 0.000 0.790 165 E HN 0.413 nan 8.360 nan 0.000 0.465 166 K N 0.579 120.958 120.400 -0.035 0.000 2.335 166 K HA 0.193 4.498 4.320 -0.024 0.000 0.195 166 K C 0.895 177.601 176.600 0.176 0.000 1.058 166 K CA 0.599 56.889 56.287 0.005 0.000 0.988 166 K CB 0.984 33.485 32.500 0.002 0.000 0.880 166 K HN 0.272 nan 8.250 nan 0.000 0.513 167 G N 1.507 110.377 108.800 0.117 0.000 2.693 167 G HA2 -0.276 3.669 3.960 -0.024 0.000 0.226 167 G HA3 -0.276 3.669 3.960 -0.024 0.000 0.226 167 G C -0.667 174.321 174.900 0.146 0.000 1.354 167 G CA -0.628 44.565 45.100 0.155 0.000 0.873 167 G HN 0.084 nan 8.290 nan 0.000 0.562 168 F N 0.568 120.499 119.950 -0.032 0.000 2.399 168 F HA 0.562 5.073 4.527 -0.026 0.000 0.328 168 F C 1.866 177.472 175.800 -0.322 0.000 1.084 168 F CA 0.363 58.236 58.000 -0.212 0.000 1.053 168 F CB 2.009 40.867 39.000 -0.236 0.000 1.209 168 F HN 0.688 nan 8.300 nan 0.000 0.502 169 S N 0.099 115.414 115.700 -0.643 0.000 2.522 169 S HA 0.114 4.570 4.470 -0.024 0.000 0.227 169 S C 0.377 174.788 174.600 -0.314 0.000 0.986 169 S CA 0.413 58.035 58.200 -0.964 0.000 0.929 169 S CB -0.259 62.029 63.200 -1.519 0.000 0.769 169 S HN 0.477 nan 8.310 nan 0.000 0.529 170 K N 0.983 121.313 120.400 -0.117 0.000 2.385 170 K HA 0.638 4.943 4.320 -0.024 0.000 0.248 170 K C -0.673 175.929 176.600 0.003 0.000 0.955 170 K CA -0.808 55.456 56.287 -0.037 0.000 0.816 170 K CB 2.269 34.752 32.500 -0.029 0.000 1.250 170 K HN 0.379 nan 8.250 nan 0.000 0.434 171 I N -2.070 118.508 120.570 0.014 0.000 2.892 171 I HA 0.599 4.755 4.170 -0.024 0.000 0.306 171 I C -0.752 175.376 176.117 0.018 0.000 1.078 171 I CA -1.219 60.112 61.300 0.052 0.000 1.032 171 I CB 2.075 40.146 38.000 0.118 0.000 1.229 171 I HN 0.078 nan 8.210 nan 0.000 0.435 172 V N 5.011 124.976 119.914 0.085 0.000 2.407 172 V HA 0.580 4.686 4.120 -0.024 0.000 0.291 172 V C -0.049 176.156 176.094 0.186 0.000 1.018 172 V CA -0.377 61.954 62.300 0.052 0.000 0.842 172 V CB 1.134 32.957 31.823 0.001 0.000 0.996 172 V HN 0.750 nan 8.190 nan 0.000 0.426 173 I N 0.751 121.367 120.570 0.077 0.000 3.145 173 I HA 0.794 4.950 4.170 -0.024 0.000 0.313 173 I C -0.710 175.345 176.117 -0.103 0.000 1.122 173 I CA -0.942 60.307 61.300 -0.084 0.000 0.987 173 I CB 2.625 40.594 38.000 -0.052 0.000 1.236 173 I HN 0.568 nan 8.210 nan 0.000 0.453 174 E N 1.920 121.929 120.200 -0.318 0.000 2.158 174 E HA 0.435 4.771 4.350 -0.024 0.000 0.271 174 E C -1.378 175.160 176.600 -0.105 0.000 0.911 174 E CA -0.470 55.838 56.400 -0.154 0.000 0.767 174 E CB 1.441 31.001 29.700 -0.233 0.000 1.120 174 E HN 0.638 nan 8.360 nan 0.000 0.405 175 E N 3.275 123.449 120.200 -0.044 0.000 2.256 175 E HA 0.232 4.568 4.350 -0.024 0.000 0.268 175 E C -0.933 175.658 176.600 -0.016 0.000 0.877 175 E CA -0.769 55.611 56.400 -0.033 0.000 0.757 175 E CB 1.390 31.075 29.700 -0.025 0.000 1.183 175 E HN 0.670 nan 8.360 nan 0.000 0.418 176 N N 1.516 120.207 118.700 -0.015 0.000 2.735 176 N HA -0.261 4.465 4.740 -0.024 0.000 0.248 176 N C 0.662 176.172 175.510 -0.000 0.000 1.083 176 N CA 0.492 53.537 53.050 -0.007 0.000 0.703 176 N CB -1.006 37.477 38.487 -0.006 0.000 1.005 176 N HN 0.960 nan 8.380 nan 0.000 0.550 177 G N -1.620 107.182 108.800 0.003 0.000 2.175 177 G HA2 -0.356 3.590 3.960 -0.024 0.000 0.265 177 G HA3 -0.356 3.590 3.960 -0.024 0.000 0.265 177 G C -0.307 174.612 174.900 0.031 0.000 0.979 177 G CA 0.794 45.905 45.100 0.018 0.000 0.663 177 G HN 0.485 nan 8.290 nan 0.000 0.533 178 E N -0.142 120.074 120.200 0.026 0.000 2.183 178 E HA 0.527 4.863 4.350 -0.024 0.000 0.271 178 E C 0.195 176.823 176.600 0.047 0.000 0.919 178 E CA -0.817 55.599 56.400 0.027 0.000 0.781 178 E CB 2.285 31.989 29.700 0.006 0.000 1.140 178 E HN 0.112 nan 8.360 nan 0.000 0.402 179 V N 3.198 123.148 119.914 0.060 0.000 2.555 179 V HA 0.140 4.245 4.120 -0.024 0.000 0.286 179 V C 0.345 176.425 176.094 -0.023 0.000 1.044 179 V CA 0.101 62.451 62.300 0.084 0.000 1.026 179 V CB 0.233 32.074 31.823 0.029 0.000 0.981 179 V HN 0.447 nan 8.190 nan 0.000 0.480 180 K N 3.511 123.890 120.400 -0.034 0.000 2.378 180 K HA 0.694 5.000 4.320 -0.024 0.000 0.252 180 K C -1.491 175.012 176.600 -0.162 0.000 0.931 180 K CA -0.778 55.452 56.287 -0.095 0.000 0.794 180 K CB 2.640 35.108 32.500 -0.054 0.000 1.181 180 K HN 0.394 nan 8.250 nan 0.000 0.425 181 V N 3.591 123.369 119.914 -0.227 0.000 2.357 181 V HA 0.390 4.495 4.120 -0.024 0.000 0.284 181 V C -0.247 175.774 176.094 -0.120 0.000 1.018 181 V CA -0.698 61.457 62.300 -0.242 0.000 0.841 181 V CB 1.075 32.663 31.823 -0.392 0.000 0.991 181 V HN 0.614 nan 8.190 nan 0.000 0.437 182 V N 0.991 120.862 119.914 -0.071 0.000 3.130 182 V HA 0.708 4.813 4.120 -0.024 0.000 0.310 182 V C -0.595 175.493 176.094 -0.011 0.000 1.158 182 V CA -1.084 61.197 62.300 -0.032 0.000 1.029 182 V CB 2.205 34.018 31.823 -0.016 0.000 1.057 182 V HN 0.559 nan 8.190 nan 0.000 0.436 183 D N 2.611 123.014 120.400 0.005 0.000 2.472 183 D HA 0.129 4.755 4.640 -0.024 0.000 0.237 183 D C -0.004 176.325 176.300 0.049 0.000 1.141 183 D CA 0.688 54.700 54.000 0.020 0.000 0.875 183 D CB 0.310 41.135 40.800 0.041 0.000 1.192 183 D HN 0.757 nan 8.370 nan 0.000 0.450 184 N N 2.873 121.613 118.700 0.067 0.000 2.411 184 N HA 0.077 4.802 4.740 -0.024 0.000 0.259 184 N C -1.775 173.829 175.510 0.156 0.000 1.103 184 N CA -1.699 51.422 53.050 0.119 0.000 0.954 184 N CB 1.167 39.744 38.487 0.150 0.000 1.085 184 N HN 0.079 nan 8.380 nan 0.000 0.485 185 P HA -0.081 nan 4.420 nan 0.000 0.220 185 P C 0.554 177.924 177.300 0.117 0.000 1.148 185 P CA 1.045 64.211 63.100 0.109 0.000 0.803 185 P CB 0.422 32.171 31.700 0.082 0.000 0.782 186 R N -1.975 118.607 120.500 0.135 0.000 2.310 186 R HA 0.068 4.394 4.340 -0.024 0.000 0.202 186 R C 0.871 177.258 176.300 0.146 0.000 0.933 186 R CA -0.236 55.932 56.100 0.114 0.000 1.054 186 R CB -0.106 30.256 30.300 0.102 0.000 0.985 186 R HN 0.329 nan 8.270 nan 0.000 0.489 187 W N 2.297 123.606 121.300 0.015 0.000 2.272 187 W HA 0.247 4.894 4.660 -0.022 0.000 0.318 187 W C -0.894 175.623 176.519 -0.003 0.000 1.255 187 W CA 0.059 57.407 57.345 0.005 0.000 1.200 187 W CB 0.631 30.101 29.460 0.016 0.000 1.170 187 W HN -0.127 nan 8.180 nan 0.000 0.549 188 K N 0.000 119.814 120.400 -0.976 0.000 2.780 188 K HA 0.000 4.306 4.320 -0.024 0.000 0.191 188 K CA 0.000 55.746 56.287 -0.901 0.000 0.838 188 K CB 0.000 32.244 32.500 -0.427 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543