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 2erf_1_A DATA FIRST_RESID 7 DATA SEQUENCE GGDNSVFDIF ELTGAARKGS GRRLVKGPDP SSPAFRIEDA NLIPPVPDDK DATA SEQUENCE FQDLVDAVRT EKGFLLLASL RQMKKTRGTL LALERKDHSG QVFSVVSNGK DATA SEQUENCE AGTLDLSLTV QGKQHVVSVE EALLATGQWK SITLFVQEDR AQLYIDcEKM DATA SEQUENCE ENAELDVPIQ SVFTRDLASI ARLRIAKGGV NDNFQGVLQN VRFVFGTTPE DATA SEQUENCE DILRNKGcS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 7 G C 0.000 174.941 174.900 0.068 0.000 0.946 7 G CA 0.000 45.162 45.100 0.103 0.000 0.502 8 G N -0.988 107.849 108.800 0.062 0.000 2.882 8 G HA2 0.480 4.443 3.960 0.004 0.000 0.164 8 G HA3 0.480 4.443 3.960 0.004 0.000 0.164 8 G C -0.765 174.149 174.900 0.023 0.000 1.429 8 G CA -0.091 45.029 45.100 0.033 0.000 1.059 8 G HN 0.496 nan 8.290 nan 0.000 0.581 9 D N 1.031 121.435 120.400 0.006 0.000 2.455 9 D HA 0.111 4.754 4.640 0.004 0.000 0.241 9 D C 0.169 176.458 176.300 -0.019 0.000 1.138 9 D CA 0.422 54.415 54.000 -0.012 0.000 0.877 9 D CB 0.283 41.075 40.800 -0.013 0.000 1.187 9 D HN 0.261 nan 8.370 nan 0.000 0.451 10 N N 0.789 119.446 118.700 -0.071 0.000 2.696 10 N HA -0.186 4.557 4.740 0.004 0.000 0.256 10 N C 0.180 175.651 175.510 -0.064 0.000 1.031 10 N CA 0.940 53.887 53.050 -0.173 0.000 0.730 10 N CB -1.058 37.389 38.487 -0.066 0.000 0.894 10 N HN 0.427 nan 8.380 nan 0.000 0.544 11 S N -3.133 112.566 115.700 -0.001 0.000 2.559 11 S HA 0.331 4.804 4.470 0.004 0.000 0.226 11 S C 0.351 175.157 174.600 0.344 0.000 1.000 11 S CA -0.194 58.170 58.200 0.274 0.000 0.948 11 S CB 1.073 64.410 63.200 0.227 0.000 0.870 11 S HN 0.046 nan 8.310 nan 0.000 0.497 12 V N 2.088 122.040 119.914 0.062 0.000 2.531 12 V HA 0.564 4.687 4.120 0.004 0.000 0.301 12 V C -1.515 174.540 176.094 -0.065 0.000 1.034 12 V CA -0.724 61.647 62.300 0.118 0.000 0.865 12 V CB 1.197 33.051 31.823 0.053 0.000 0.995 12 V HN 0.412 nan 8.190 nan 0.000 0.424 13 F N 2.658 122.746 119.950 0.231 0.000 2.434 13 F HA 0.395 4.924 4.527 0.004 0.000 0.355 13 F C 0.204 176.118 175.800 0.189 0.000 1.115 13 F CA -0.493 57.634 58.000 0.213 0.000 1.010 13 F CB 1.524 40.683 39.000 0.265 0.000 1.234 13 F HN 0.458 nan 8.300 nan 0.000 0.439 14 D N 4.781 125.330 120.400 0.249 0.000 2.347 14 D HA 0.154 4.797 4.640 0.004 0.000 0.235 14 D C 1.075 177.476 176.300 0.169 0.000 1.149 14 D CA -0.156 53.956 54.000 0.188 0.000 0.850 14 D CB 0.980 41.869 40.800 0.149 0.000 1.061 14 D HN 0.326 nan 8.370 nan 0.000 0.487 15 I N 3.766 124.399 120.570 0.104 0.000 2.226 15 I HA -0.227 3.946 4.170 0.004 0.000 0.245 15 I C 1.940 177.995 176.117 -0.102 0.000 1.100 15 I CA 0.794 62.088 61.300 -0.011 0.000 1.374 15 I CB -0.939 36.982 38.000 -0.133 0.000 1.057 15 I HN 0.417 nan 8.210 nan 0.000 0.413 16 F N 1.572 121.473 119.950 -0.082 0.000 2.171 16 F HA -0.147 4.383 4.527 0.004 0.000 0.300 16 F C 2.591 178.351 175.800 -0.067 0.000 1.090 16 F CA 1.179 59.040 58.000 -0.232 0.000 1.293 16 F CB -0.625 38.066 39.000 -0.516 0.000 1.013 16 F HN 0.184 nan 8.300 nan 0.000 0.486 17 E N 0.190 120.520 120.200 0.216 0.000 2.058 17 E HA -0.217 4.135 4.350 0.004 0.000 0.194 17 E C 2.295 178.969 176.600 0.124 0.000 0.997 17 E CA 1.335 57.837 56.400 0.169 0.000 0.801 17 E CB -0.419 29.367 29.700 0.144 0.000 0.746 17 E HN 0.386 nan 8.360 nan 0.000 0.450 18 L N 0.749 122.039 121.223 0.112 0.000 2.131 18 L HA -0.147 4.195 4.340 0.004 0.000 0.210 18 L C 2.820 179.732 176.870 0.070 0.000 1.092 18 L CA 1.501 56.401 54.840 0.100 0.000 0.759 18 L CB -0.754 41.386 42.059 0.135 0.000 0.903 18 L HN 0.300 nan 8.230 nan 0.000 0.435 19 T N -3.489 111.093 114.554 0.047 0.000 2.995 19 T HA 0.041 4.394 4.350 0.004 0.000 0.269 19 T C 1.589 176.326 174.700 0.062 0.000 1.091 19 T CA 0.636 62.753 62.100 0.029 0.000 1.128 19 T CB -0.076 68.787 68.868 -0.008 0.000 0.891 19 T HN 0.486 nan 8.240 nan 0.000 0.492 20 G N 0.924 109.778 108.800 0.090 0.000 2.155 20 G HA2 -0.197 3.765 3.960 0.004 0.000 0.257 20 G HA3 -0.197 3.765 3.960 0.004 0.000 0.257 20 G C 1.143 176.122 174.900 0.131 0.000 0.983 20 G CA 0.407 45.569 45.100 0.104 0.000 0.676 20 G HN 1.118 nan 8.290 nan 0.000 0.528 21 A N 0.008 122.919 122.820 0.152 0.000 1.986 21 A HA 0.227 4.550 4.320 0.004 0.000 0.220 21 A C 2.828 180.599 177.584 0.311 0.000 1.171 21 A CA 2.673 54.828 52.037 0.197 0.000 0.640 21 A CB -0.771 18.314 19.000 0.142 0.000 0.811 21 A HN 1.880 nan 8.150 nan 0.000 0.451 22 A N -0.821 122.219 122.820 0.367 0.000 1.972 22 A HA -0.117 4.205 4.320 0.004 0.000 0.219 22 A C 2.164 179.835 177.584 0.145 0.000 1.169 22 A CA 1.512 53.724 52.037 0.291 0.000 0.635 22 A CB -0.319 18.822 19.000 0.235 0.000 0.810 22 A HN 0.391 nan 8.150 nan 0.000 0.446 23 R N -0.181 120.396 120.500 0.128 0.000 2.075 23 R HA 0.078 4.420 4.340 0.004 0.000 0.226 23 R C 0.604 176.950 176.300 0.076 0.000 1.114 23 R CA 0.853 57.003 56.100 0.083 0.000 0.972 23 R CB -0.780 29.564 30.300 0.073 0.000 0.869 23 R HN 0.302 nan 8.270 nan 0.000 0.437 24 K N 1.099 121.554 120.400 0.091 0.000 2.276 24 K HA 0.211 4.534 4.320 0.004 0.000 0.285 24 K C 0.914 177.563 176.600 0.083 0.000 1.062 24 K CA -0.245 56.089 56.287 0.077 0.000 0.918 24 K CB 1.055 33.600 32.500 0.075 0.000 1.055 24 K HN 0.156 nan 8.250 nan 0.000 0.477 25 G N 2.355 111.192 108.800 0.062 0.000 2.708 25 G HA2 -0.088 3.875 3.960 0.004 0.000 0.210 25 G HA3 -0.088 3.875 3.960 0.004 0.000 0.210 25 G C -0.077 174.860 174.900 0.061 0.000 1.141 25 G CA 0.108 45.241 45.100 0.055 0.000 0.788 25 G HN 0.557 nan 8.290 nan 0.000 0.531 26 S N -0.443 115.298 115.700 0.067 0.000 2.499 26 S HA 0.505 4.978 4.470 0.004 0.000 0.279 26 S C 1.142 175.791 174.600 0.081 0.000 1.219 26 S CA 0.337 58.576 58.200 0.064 0.000 1.062 26 S CB 1.330 64.563 63.200 0.054 0.000 0.978 26 S HN 0.998 nan 8.310 nan 0.000 0.489 27 G N 2.083 110.928 108.800 0.076 0.000 2.175 27 G HA2 -0.193 3.770 3.960 0.004 0.000 0.244 27 G HA3 -0.193 3.770 3.960 0.004 0.000 0.244 27 G C -0.024 174.943 174.900 0.111 0.000 0.982 27 G CA 0.152 45.304 45.100 0.087 0.000 0.641 27 G HN 0.834 nan 8.290 nan 0.000 0.527 28 R N -0.723 119.846 120.500 0.115 0.000 2.712 28 R HA 0.690 5.033 4.340 0.004 0.000 0.272 28 R C -1.391 174.962 176.300 0.088 0.000 1.032 28 R CA -0.955 55.225 56.100 0.133 0.000 0.874 28 R CB 0.594 31.030 30.300 0.226 0.000 1.256 28 R HN 0.371 nan 8.270 nan 0.000 0.468 29 R N 1.626 122.163 120.500 0.063 0.000 2.514 29 R HA 0.528 4.871 4.340 0.004 0.000 0.301 29 R C -0.564 175.703 176.300 -0.054 0.000 0.962 29 R CA -0.736 55.371 56.100 0.011 0.000 0.882 29 R CB 1.255 31.562 30.300 0.012 0.000 1.143 29 R HN 0.629 nan 8.270 nan 0.000 0.452 30 L N 5.764 126.919 121.223 -0.115 0.000 2.319 30 L HA 0.375 4.718 4.340 0.004 0.000 0.280 30 L C 0.155 176.927 176.870 -0.163 0.000 1.099 30 L CA -0.513 54.177 54.840 -0.250 0.000 0.828 30 L CB 1.124 43.024 42.059 -0.265 0.000 1.150 30 L HN 0.501 nan 8.230 nan 0.000 0.442 31 V N 0.636 120.447 119.914 -0.171 0.000 3.156 31 V HA 0.561 4.683 4.120 0.004 0.000 0.310 31 V C -0.487 175.566 176.094 -0.069 0.000 1.234 31 V CA -1.301 60.959 62.300 -0.067 0.000 1.065 31 V CB 1.958 33.790 31.823 0.014 0.000 1.088 31 V HN 0.604 nan 8.190 nan 0.000 0.451 32 K N 0.317 120.711 120.400 -0.009 0.000 2.154 32 K HA 0.715 5.038 4.320 0.004 0.000 0.264 32 K C 0.111 176.705 176.600 -0.010 0.000 1.008 32 K CA 0.450 56.718 56.287 -0.033 0.000 0.937 32 K CB 1.290 33.775 32.500 -0.025 0.000 1.002 32 K HN 1.147 nan 8.250 nan 0.000 0.469 33 G N 1.021 109.705 108.800 -0.193 0.000 2.949 33 G HA2 0.302 4.265 3.960 0.004 0.000 0.285 33 G HA3 0.302 4.265 3.960 0.004 0.000 0.285 33 G C -2.267 172.258 174.900 -0.625 0.000 1.395 33 G CA -1.151 43.604 45.100 -0.574 0.000 0.901 33 G HN 0.284 nan 8.290 nan 0.000 0.519 34 P HA -0.054 nan 4.420 nan 0.000 0.216 34 P C 0.196 177.314 177.300 -0.304 0.000 1.150 34 P CA 0.990 63.763 63.100 -0.546 0.000 0.843 34 P CB 0.234 31.617 31.700 -0.528 0.000 0.787 35 D N -0.577 119.662 120.400 -0.268 0.000 2.325 35 D HA 0.042 4.684 4.640 0.004 0.000 0.251 35 D C -1.470 174.744 176.300 -0.143 0.000 1.196 35 D CA -2.318 51.587 54.000 -0.158 0.000 0.866 35 D CB 0.791 41.524 40.800 -0.112 0.000 1.101 35 D HN 0.105 nan 8.370 nan 0.000 0.476 36 P HA -0.058 nan 4.420 nan 0.000 0.236 36 P C 0.806 178.061 177.300 -0.075 0.000 1.177 36 P CA 0.437 63.480 63.100 -0.094 0.000 0.773 36 P CB 0.243 31.898 31.700 -0.075 0.000 0.878 37 S N -1.469 114.193 115.700 -0.064 0.000 2.556 37 S HA 0.152 4.624 4.470 0.004 0.000 0.216 37 S C 0.763 175.340 174.600 -0.038 0.000 0.970 37 S CA -0.169 58.004 58.200 -0.045 0.000 0.912 37 S CB -0.644 62.537 63.200 -0.032 0.000 0.790 37 S HN 0.211 nan 8.310 nan 0.000 0.504 38 S N 1.318 116.987 115.700 -0.051 0.000 2.570 38 S HA 0.736 5.209 4.470 0.004 0.000 0.286 38 S C -3.309 171.239 174.600 -0.087 0.000 1.099 38 S CA -1.624 56.556 58.200 -0.033 0.000 0.913 38 S CB 1.484 64.690 63.200 0.011 0.000 1.085 38 S HN 0.142 nan 8.310 nan 0.000 0.480 39 P HA 0.447 nan 4.420 nan 0.000 0.272 39 P C -0.835 176.226 177.300 -0.399 0.000 1.223 39 P CA -0.194 62.707 63.100 -0.331 0.000 0.784 39 P CB 0.661 32.066 31.700 -0.491 0.000 0.923 40 A N 2.120 124.662 122.820 -0.462 0.000 2.354 40 A HA 0.766 5.089 4.320 0.004 0.000 0.321 40 A C -1.225 176.025 177.584 -0.557 0.000 1.125 40 A CA -0.615 51.253 52.037 -0.282 0.000 0.799 40 A CB 0.770 19.787 19.000 0.028 0.000 1.293 40 A HN 0.404 nan 8.150 nan 0.000 0.452 41 F N 0.756 120.605 119.950 -0.169 0.000 2.500 41 F HA 0.458 4.988 4.527 0.004 0.000 0.349 41 F C 0.543 176.326 175.800 -0.028 0.000 1.127 41 F CA -0.331 57.537 58.000 -0.220 0.000 0.998 41 F CB 1.708 40.328 39.000 -0.634 0.000 1.237 41 F HN 0.645 nan 8.300 nan 0.000 0.439 42 R N 4.435 125.008 120.500 0.122 0.000 2.216 42 R HA 0.386 4.729 4.340 0.004 0.000 0.332 42 R C -0.470 175.924 176.300 0.157 0.000 1.056 42 R CA -0.550 55.629 56.100 0.131 0.000 0.901 42 R CB 0.344 30.687 30.300 0.072 0.000 1.039 42 R HN 0.484 nan 8.270 nan 0.000 0.456 43 I N 4.777 125.467 120.570 0.200 0.000 2.496 43 I HA 0.013 4.186 4.170 0.004 0.000 0.285 43 I C 0.874 177.066 176.117 0.125 0.000 1.080 43 I CA 0.574 61.992 61.300 0.198 0.000 1.404 43 I CB 1.194 39.357 38.000 0.271 0.000 1.403 43 I HN 0.853 nan 8.210 nan 0.000 0.539 44 E N 2.547 122.811 120.200 0.107 0.000 2.378 44 E HA 0.042 4.395 4.350 0.004 0.000 0.200 44 E C -0.264 176.373 176.600 0.062 0.000 0.882 44 E CA 0.201 56.643 56.400 0.071 0.000 1.061 44 E CB 0.696 30.433 29.700 0.061 0.000 1.049 44 E HN 0.522 nan 8.360 nan 0.000 0.494 45 D N -0.437 120.006 120.400 0.071 0.000 2.336 45 D HA 0.270 4.913 4.640 0.004 0.000 0.248 45 D C 0.047 176.389 176.300 0.070 0.000 1.326 45 D CA -0.169 53.866 54.000 0.059 0.000 0.973 45 D CB 1.259 42.086 40.800 0.045 0.000 1.255 45 D HN 0.084 nan 8.370 nan 0.000 0.558 46 A N 3.646 126.511 122.820 0.076 0.000 2.076 46 A HA -0.201 4.122 4.320 0.004 0.000 0.220 46 A C 1.811 179.426 177.584 0.052 0.000 1.160 46 A CA 0.988 53.072 52.037 0.078 0.000 0.653 46 A CB -0.258 18.792 19.000 0.083 0.000 0.801 46 A HN 0.576 nan 8.150 nan 0.000 0.455 47 N N 0.129 118.855 118.700 0.043 0.000 2.205 47 N HA -0.102 4.641 4.740 0.004 0.000 0.186 47 N C 1.329 176.860 175.510 0.036 0.000 1.015 47 N CA 1.254 54.325 53.050 0.034 0.000 0.862 47 N CB -0.312 38.193 38.487 0.031 0.000 0.986 47 N HN 0.552 nan 8.380 nan 0.000 0.429 48 L N 0.643 121.892 121.223 0.044 0.000 2.591 48 L HA 0.227 4.570 4.340 0.004 0.000 0.228 48 L C 0.487 177.389 176.870 0.053 0.000 1.133 48 L CA -0.032 54.836 54.840 0.046 0.000 0.880 48 L CB 0.033 42.120 42.059 0.048 0.000 1.033 48 L HN -0.033 nan 8.230 nan 0.000 0.450 49 I N 1.554 122.159 120.570 0.058 0.000 2.471 49 I HA 0.138 4.311 4.170 0.004 0.000 0.286 49 I C -1.899 174.236 176.117 0.030 0.000 1.079 49 I CA -1.858 59.480 61.300 0.063 0.000 1.398 49 I CB 0.572 38.621 38.000 0.082 0.000 1.403 49 I HN -0.189 nan 8.210 nan 0.000 0.530 50 P HA 0.139 nan 4.420 nan 0.000 0.270 50 P C -2.446 174.842 177.300 -0.021 0.000 1.223 50 P CA -1.013 62.094 63.100 0.012 0.000 0.785 50 P CB -0.250 31.466 31.700 0.025 0.000 0.923 51 P HA 0.033 nan 4.420 nan 0.000 0.274 51 P C -0.552 176.707 177.300 -0.068 0.000 1.246 51 P CA -0.096 62.956 63.100 -0.080 0.000 0.795 51 P CB 0.406 32.053 31.700 -0.087 0.000 1.006 52 V N 3.259 123.109 119.914 -0.106 0.000 2.599 52 V HA 0.019 4.142 4.120 0.004 0.000 0.300 52 V C -1.757 174.332 176.094 -0.009 0.000 1.034 52 V CA -0.722 61.550 62.300 -0.047 0.000 1.115 52 V CB -0.712 31.075 31.823 -0.059 0.000 0.934 52 V HN 0.598 nan 8.190 nan 0.000 0.485 53 P HA 0.055 nan 4.420 nan 0.000 0.267 53 P C 0.351 177.712 177.300 0.101 0.000 1.200 53 P CA -0.071 63.063 63.100 0.057 0.000 0.772 53 P CB 0.498 32.236 31.700 0.064 0.000 0.855 54 D N 1.344 121.800 120.400 0.094 0.000 2.133 54 D HA -0.192 4.450 4.640 0.004 0.000 0.195 54 D C 1.386 177.760 176.300 0.123 0.000 0.997 54 D CA 1.642 55.722 54.000 0.134 0.000 0.840 54 D CB -0.483 40.367 40.800 0.083 0.000 0.947 54 D HN 0.549 nan 8.370 nan 0.000 0.452 55 D N 0.752 121.203 120.400 0.085 0.000 2.117 55 D HA -0.163 4.480 4.640 0.004 0.000 0.198 55 D C 1.595 177.949 176.300 0.091 0.000 0.982 55 D CA 1.002 55.041 54.000 0.066 0.000 0.828 55 D CB -0.332 40.498 40.800 0.050 0.000 0.967 55 D HN 0.035 nan 8.370 nan 0.000 0.464 56 K N -0.041 120.440 120.400 0.134 0.000 2.057 56 K HA -0.087 4.236 4.320 0.004 0.000 0.207 56 K C 2.052 178.776 176.600 0.207 0.000 1.049 56 K CA 0.490 56.897 56.287 0.200 0.000 0.931 56 K CB -0.942 31.683 32.500 0.209 0.000 0.714 56 K HN 0.232 nan 8.250 nan 0.000 0.440 57 F N 2.663 122.610 119.950 -0.004 0.000 2.134 57 F HA -0.187 4.343 4.527 0.004 0.000 0.299 57 F C 2.434 178.171 175.800 -0.105 0.000 1.097 57 F CA 1.467 59.419 58.000 -0.081 0.000 1.264 57 F CB -0.425 38.535 39.000 -0.066 0.000 1.001 57 F HN 0.025 nan 8.300 nan 0.000 0.479 58 Q N 0.694 120.381 119.800 -0.189 0.000 2.170 58 Q HA -0.161 4.181 4.340 0.004 0.000 0.203 58 Q C 1.753 177.614 176.000 -0.233 0.000 0.976 58 Q CA 2.007 57.631 55.803 -0.297 0.000 0.858 58 Q CB -0.544 28.101 28.738 -0.156 0.000 0.907 58 Q HN 0.381 nan 8.270 nan 0.000 0.433 59 D N -0.387 119.954 120.400 -0.099 0.000 2.117 59 D HA -0.160 4.483 4.640 0.004 0.000 0.197 59 D C 1.732 177.892 176.300 -0.234 0.000 0.987 59 D CA 0.856 54.838 54.000 -0.029 0.000 0.829 59 D CB -0.253 40.672 40.800 0.210 0.000 0.961 59 D HN 0.260 nan 8.370 nan 0.000 0.460 60 L N 0.682 121.586 121.223 -0.532 0.000 2.017 60 L HA -0.127 4.216 4.340 0.004 0.000 0.208 60 L C 2.214 178.685 176.870 -0.664 0.000 1.073 60 L CA 1.304 55.520 54.840 -1.039 0.000 0.745 60 L CB -0.510 40.959 42.059 -0.983 0.000 0.894 60 L HN -0.133 nan 8.230 nan 0.000 0.432 61 V N 0.165 119.762 119.914 -0.528 0.000 2.332 61 V HA -0.296 3.827 4.120 0.004 0.000 0.248 61 V C 2.249 178.173 176.094 -0.283 0.000 1.055 61 V CA 2.017 64.116 62.300 -0.336 0.000 1.038 61 V CB -0.876 30.658 31.823 -0.483 0.000 0.651 61 V HN 0.471 nan 8.190 nan 0.000 0.450 62 D N 0.391 120.616 120.400 -0.293 0.000 2.178 62 D HA -0.099 4.543 4.640 0.004 0.000 0.201 62 D C 2.196 178.318 176.300 -0.296 0.000 0.980 62 D CA 1.520 55.382 54.000 -0.231 0.000 0.842 62 D CB -0.298 40.400 40.800 -0.170 0.000 0.948 62 D HN 0.465 nan 8.370 nan 0.000 0.472 63 A N 0.665 123.205 122.820 -0.467 0.000 1.898 63 A HA -0.113 4.210 4.320 0.004 0.000 0.216 63 A C 2.512 179.694 177.584 -0.670 0.000 1.181 63 A CA 1.064 52.654 52.037 -0.744 0.000 0.620 63 A CB -0.671 17.504 19.000 -1.374 0.000 0.819 63 A HN 0.144 nan 8.150 nan 0.000 0.442 64 V N -0.074 119.522 119.914 -0.531 0.000 2.358 64 V HA -0.226 3.897 4.120 0.004 0.000 0.246 64 V C 2.630 178.588 176.094 -0.226 0.000 1.047 64 V CA 2.234 64.370 62.300 -0.273 0.000 1.035 64 V CB -0.788 30.614 31.823 -0.701 0.000 0.658 64 V HN 0.648 nan 8.190 nan 0.000 0.452 65 R N -0.297 120.079 120.500 -0.207 0.000 2.092 65 R HA -0.138 4.204 4.340 0.004 0.000 0.231 65 R C 2.371 178.613 176.300 -0.096 0.000 1.119 65 R CA 1.860 57.893 56.100 -0.112 0.000 0.970 65 R CB -0.358 29.898 30.300 -0.073 0.000 0.864 65 R HN 0.520 nan 8.270 nan 0.000 0.440 66 T N 0.366 114.848 114.554 -0.119 0.000 2.674 66 T HA -0.189 4.164 4.350 0.004 0.000 0.265 66 T C 1.520 176.193 174.700 -0.044 0.000 1.039 66 T CA 1.762 63.811 62.100 -0.084 0.000 1.150 66 T CB -0.136 68.668 68.868 -0.107 0.000 0.864 66 T HN 0.446 nan 8.240 nan 0.000 0.427 67 E N 0.780 120.965 120.200 -0.025 0.000 2.435 67 E HA -0.010 4.342 4.350 0.004 0.000 0.195 67 E C 0.103 176.709 176.600 0.010 0.000 1.029 67 E CA 0.272 56.706 56.400 0.056 0.000 0.865 67 E CB -0.046 29.790 29.700 0.226 0.000 0.833 67 E HN 0.281 nan 8.360 nan 0.000 0.510 68 K N -0.214 120.162 120.400 -0.039 0.000 3.096 68 K HA -0.208 4.115 4.320 0.004 0.000 0.266 68 K C -0.108 176.412 176.600 -0.132 0.000 1.043 68 K CA 0.275 56.515 56.287 -0.079 0.000 0.758 68 K CB -1.681 30.780 32.500 -0.066 0.000 1.260 68 K HN 0.478 nan 8.250 nan 0.000 0.481 69 G N -0.224 108.506 108.800 -0.117 0.000 2.350 69 G HA2 0.420 4.383 3.960 0.004 0.000 0.276 69 G HA3 0.420 4.383 3.960 0.004 0.000 0.276 69 G C -1.604 173.312 174.900 0.026 0.000 1.313 69 G CA -0.537 44.414 45.100 -0.248 0.000 0.903 69 G HN 0.511 nan 8.290 nan 0.000 0.490 70 F N -2.473 117.460 119.950 -0.028 0.000 2.770 70 F HA 0.815 5.344 4.527 0.004 0.000 0.313 70 F C -1.883 173.941 175.800 0.040 0.000 1.154 70 F CA -1.416 56.548 58.000 -0.059 0.000 0.923 70 F CB 1.275 40.276 39.000 0.001 0.000 1.301 70 F HN 0.722 nan 8.300 nan 0.000 0.449 71 L N 2.711 124.091 121.223 0.262 0.000 2.313 71 L HA 0.774 5.117 4.340 0.004 0.000 0.283 71 L C -1.439 175.548 176.870 0.196 0.000 1.013 71 L CA -0.843 54.165 54.840 0.281 0.000 0.816 71 L CB 1.460 43.584 42.059 0.108 0.000 1.236 71 L HN 0.773 nan 8.230 nan 0.000 0.419 72 L N 5.992 127.328 121.223 0.188 0.000 2.325 72 L HA 0.618 4.960 4.340 0.004 0.000 0.281 72 L C -1.426 175.392 176.870 -0.087 0.000 1.004 72 L CA -0.167 54.568 54.840 -0.175 0.000 0.823 72 L CB 1.323 43.211 42.059 -0.284 0.000 1.236 72 L HN 0.508 nan 8.230 nan 0.000 0.415 73 L N 5.155 126.300 121.223 -0.130 0.000 2.331 73 L HA 0.987 5.329 4.340 0.004 0.000 0.275 73 L C -0.205 176.630 176.870 -0.059 0.000 1.022 73 L CA -0.699 54.111 54.840 -0.051 0.000 0.812 73 L CB 1.685 43.727 42.059 -0.029 0.000 1.257 73 L HN 0.814 nan 8.230 nan 0.000 0.435 74 A N 1.399 124.218 122.820 -0.002 0.000 2.566 74 A HA 0.712 5.034 4.320 0.004 0.000 0.297 74 A C -1.109 176.529 177.584 0.091 0.000 1.059 74 A CA -0.455 51.597 52.037 0.026 0.000 0.691 74 A CB 1.834 20.822 19.000 -0.020 0.000 1.282 74 A HN 0.524 nan 8.150 nan 0.000 0.401 75 S N 0.585 116.379 115.700 0.156 0.000 2.475 75 S HA 0.746 5.219 4.470 0.004 0.000 0.298 75 S C -0.673 174.177 174.600 0.417 0.000 1.119 75 S CA -0.490 57.879 58.200 0.282 0.000 1.085 75 S CB 1.054 64.388 63.200 0.224 0.000 1.028 75 S HN 1.517 nan 8.310 nan 0.000 0.489 76 L N 0.605 122.074 121.223 0.410 0.000 2.434 76 L HA 0.756 5.099 4.340 0.004 0.000 0.260 76 L C -0.724 176.111 176.870 -0.059 0.000 0.983 76 L CA -0.862 54.090 54.840 0.186 0.000 0.820 76 L CB 1.696 43.829 42.059 0.124 0.000 1.361 76 L HN 0.648 nan 8.230 nan 0.000 0.410 77 R N 2.050 122.306 120.500 -0.406 0.000 2.472 77 R HA 0.477 4.819 4.340 0.004 0.000 0.294 77 R C -1.251 174.928 176.300 -0.202 0.000 1.243 77 R CA -0.306 55.438 56.100 -0.594 0.000 1.023 77 R CB 1.109 30.545 30.300 -1.439 0.000 1.157 77 R HN 0.952 nan 8.270 nan 0.000 0.530 78 Q N 4.508 124.253 119.800 -0.090 0.000 2.312 78 Q HA 0.261 4.604 4.340 0.004 0.000 0.263 78 Q C -0.513 175.363 176.000 -0.206 0.000 0.995 78 Q CA -0.716 54.987 55.803 -0.167 0.000 0.853 78 Q CB 1.880 30.567 28.738 -0.084 0.000 1.300 78 Q HN 0.614 nan 8.270 nan 0.000 0.448 79 M N 3.419 122.858 119.600 -0.268 0.000 2.261 79 M HA 0.028 4.511 4.480 0.004 0.000 0.350 79 M C -0.531 175.680 176.300 -0.148 0.000 1.343 79 M CA 0.644 55.831 55.300 -0.188 0.000 1.003 79 M CB 0.392 32.878 32.600 -0.190 0.000 1.848 79 M HN 0.493 nan 8.290 nan 0.000 0.456 80 K N 4.799 125.138 120.400 -0.102 0.000 2.485 80 K HA -0.013 4.310 4.320 0.004 0.000 0.277 80 K C 0.308 176.865 176.600 -0.072 0.000 0.990 80 K CA 0.110 56.352 56.287 -0.074 0.000 0.994 80 K CB 0.332 32.800 32.500 -0.053 0.000 0.906 80 K HN 0.607 nan 8.250 nan 0.000 0.488 81 K N -0.122 120.243 120.400 -0.058 0.000 3.069 81 K HA -0.160 4.163 4.320 0.004 0.000 0.267 81 K C -0.186 176.377 176.600 -0.062 0.000 1.082 81 K CA 1.442 57.699 56.287 -0.050 0.000 0.782 81 K CB -2.325 30.151 32.500 -0.040 0.000 1.230 81 K HN 0.989 nan 8.250 nan 0.000 0.488 82 T N -2.417 112.085 114.554 -0.087 0.000 2.912 82 T HA 0.603 4.956 4.350 0.004 0.000 0.288 82 T C -0.115 174.530 174.700 -0.091 0.000 1.030 82 T CA -1.075 60.963 62.100 -0.104 0.000 1.020 82 T CB 2.763 71.533 68.868 -0.163 0.000 1.056 82 T HN 0.283 nan 8.240 nan 0.000 0.480 83 R N 0.874 121.332 120.500 -0.071 0.000 2.288 83 R HA 0.604 4.947 4.340 0.004 0.000 0.326 83 R C -0.387 175.891 176.300 -0.035 0.000 0.959 83 R CA -0.519 55.558 56.100 -0.038 0.000 0.834 83 R CB 0.534 30.820 30.300 -0.023 0.000 1.157 83 R HN 0.985 nan 8.270 nan 0.000 0.470 84 G N 2.230 111.031 108.800 0.002 0.000 2.609 84 G HA2 0.249 4.211 3.960 0.004 0.000 0.308 84 G HA3 0.249 4.211 3.960 0.004 0.000 0.308 84 G C -0.777 174.260 174.900 0.228 0.000 1.369 84 G CA -0.391 44.759 45.100 0.082 0.000 0.958 84 G HN 0.485 nan 8.290 nan 0.000 0.499 85 T N 3.465 118.120 114.554 0.169 0.000 2.814 85 T HA 0.134 4.486 4.350 0.004 0.000 0.297 85 T C 1.751 176.515 174.700 0.107 0.000 0.956 85 T CA -0.172 61.987 62.100 0.099 0.000 1.123 85 T CB 1.118 70.009 68.868 0.038 0.000 0.902 85 T HN 0.330 nan 8.240 nan 0.000 0.528 86 L N 2.753 123.982 121.223 0.010 0.000 2.049 86 L HA 0.215 4.558 4.340 0.004 0.000 0.203 86 L C 0.426 177.220 176.870 -0.126 0.000 1.074 86 L CA 0.790 55.563 54.840 -0.112 0.000 0.749 86 L CB -0.386 41.601 42.059 -0.120 0.000 0.907 86 L HN 0.527 nan 8.230 nan 0.000 0.439 87 L N -3.706 117.461 121.223 -0.094 0.000 2.540 87 L HA 0.945 5.288 4.340 0.004 0.000 0.256 87 L C -1.145 175.678 176.870 -0.077 0.000 1.001 87 L CA -0.716 54.076 54.840 -0.081 0.000 0.843 87 L CB 1.865 43.898 42.059 -0.043 0.000 1.436 87 L HN -0.155 nan 8.230 nan 0.000 0.410 88 A N 1.529 124.311 122.820 -0.063 0.000 2.549 88 A HA 0.847 5.169 4.320 0.004 0.000 0.297 88 A C -1.474 176.082 177.584 -0.046 0.000 1.061 88 A CA -0.557 51.443 52.037 -0.061 0.000 0.690 88 A CB 1.655 20.616 19.000 -0.066 0.000 1.287 88 A HN 0.789 nan 8.150 nan 0.000 0.402 89 L N 2.278 123.505 121.223 0.008 0.000 2.264 89 L HA 0.421 4.764 4.340 0.004 0.000 0.287 89 L C 0.152 176.994 176.870 -0.048 0.000 1.039 89 L CA -0.356 54.459 54.840 -0.042 0.000 0.829 89 L CB 0.965 43.062 42.059 0.064 0.000 1.211 89 L HN 0.922 nan 8.230 nan 0.000 0.427 90 E N 3.664 123.806 120.200 -0.096 0.000 2.175 90 E HA 0.457 4.809 4.350 0.004 0.000 0.278 90 E C -0.653 175.895 176.600 -0.086 0.000 0.969 90 E CA -0.963 55.391 56.400 -0.076 0.000 0.796 90 E CB 1.413 31.067 29.700 -0.077 0.000 1.104 90 E HN 0.408 nan 8.360 nan 0.000 0.395 91 R N 2.402 122.861 120.500 -0.069 0.000 2.537 91 R HA 0.055 4.398 4.340 0.004 0.000 0.280 91 R C 0.714 176.921 176.300 -0.155 0.000 1.058 91 R CA -0.020 56.033 56.100 -0.078 0.000 1.057 91 R CB 0.585 30.856 30.300 -0.049 0.000 0.973 91 R HN 0.630 nan 8.270 nan 0.000 0.438 92 K N 1.337 121.648 120.400 -0.148 0.000 2.280 92 K HA -0.139 4.184 4.320 0.004 0.000 0.202 92 K C 0.758 177.171 176.600 -0.311 0.000 1.047 92 K CA 1.473 57.627 56.287 -0.222 0.000 0.942 92 K CB 0.074 32.502 32.500 -0.119 0.000 0.739 92 K HN 0.610 nan 8.250 nan 0.000 0.457 93 D N -0.950 119.341 120.400 -0.181 0.000 2.328 93 D HA -0.098 4.545 4.640 0.004 0.000 0.226 93 D C -0.021 176.283 176.300 0.007 0.000 1.066 93 D CA 0.146 54.099 54.000 -0.077 0.000 0.861 93 D CB -0.243 40.550 40.800 -0.011 0.000 0.912 93 D HN 0.191 nan 8.370 nan 0.000 0.521 94 H N -0.913 118.153 119.070 -0.008 0.000 3.415 94 H HA -0.179 4.379 4.556 0.004 0.000 0.213 94 H C 0.979 176.302 175.328 -0.008 0.000 1.091 94 H CA 1.112 57.154 56.048 -0.009 0.000 1.182 94 H CB -2.066 27.692 29.762 -0.008 0.000 1.160 94 H HN 0.458 nan 8.280 nan 0.000 0.319 95 S N -0.214 115.522 115.700 0.060 0.000 2.603 95 S HA 0.418 4.890 4.470 0.004 0.000 0.220 95 S C 1.292 175.905 174.600 0.022 0.000 0.967 95 S CA 0.770 58.993 58.200 0.039 0.000 0.920 95 S CB 1.199 64.413 63.200 0.022 0.000 0.773 95 S HN 1.065 nan 8.310 nan 0.000 0.529 96 G N 0.729 109.539 108.800 0.017 0.000 2.361 96 G HA2 0.268 4.231 3.960 0.004 0.000 0.331 96 G HA3 0.268 4.231 3.960 0.004 0.000 0.331 96 G C -1.638 173.261 174.900 -0.003 0.000 1.324 96 G CA -0.657 44.448 45.100 0.008 0.000 0.984 96 G HN 0.583 nan 8.290 nan 0.000 0.586 97 Q N -1.357 118.443 119.800 -0.001 0.000 2.215 97 Q HA 0.726 5.069 4.340 0.004 0.000 0.256 97 Q C 0.790 176.802 176.000 0.019 0.000 0.972 97 Q CA -0.476 55.327 55.803 0.000 0.000 0.889 97 Q CB 2.162 30.895 28.738 -0.007 0.000 1.281 97 Q HN 1.531 nan 8.270 nan 0.000 0.456 98 V N -2.418 117.516 119.914 0.035 0.000 3.661 98 V HA 0.462 4.584 4.120 0.004 0.000 0.271 98 V C -0.203 175.989 176.094 0.163 0.000 1.315 98 V CA 0.097 62.432 62.300 0.058 0.000 1.072 98 V CB -0.158 31.668 31.823 0.005 0.000 0.830 98 V HN 0.684 nan 8.190 nan 0.000 0.443 99 F N 1.155 121.090 119.950 -0.024 0.000 2.672 99 F HA 0.736 5.266 4.527 0.004 0.000 0.311 99 F C -0.813 175.015 175.800 0.048 0.000 1.113 99 F CA -0.017 58.000 58.000 0.028 0.000 0.996 99 F CB 1.758 40.766 39.000 0.013 0.000 1.286 99 F HN 0.186 nan 8.300 nan 0.000 0.441 100 S N 3.061 118.310 115.700 -0.751 0.000 2.596 100 S HA 0.880 5.353 4.470 0.004 0.000 0.270 100 S C -2.243 171.924 174.600 -0.723 0.000 1.155 100 S CA -0.832 56.991 58.200 -0.629 0.000 0.827 100 S CB 1.753 64.806 63.200 -0.246 0.000 1.130 100 S HN 0.712 nan 8.310 nan 0.000 0.467 101 V N 1.461 121.132 119.914 -0.405 0.000 2.483 101 V HA 0.659 4.782 4.120 0.004 0.000 0.297 101 V C -0.942 175.098 176.094 -0.090 0.000 1.027 101 V CA -0.550 61.627 62.300 -0.206 0.000 0.855 101 V CB 1.427 33.192 31.823 -0.098 0.000 0.995 101 V HN 0.844 nan 8.190 nan 0.000 0.424 102 V N 3.238 123.127 119.914 -0.042 0.000 2.487 102 V HA 0.436 4.559 4.120 0.004 0.000 0.298 102 V C 0.273 176.392 176.094 0.042 0.000 1.028 102 V CA -0.451 61.854 62.300 0.009 0.000 0.860 102 V CB 2.164 33.985 31.823 -0.003 0.000 0.991 102 V HN 0.847 nan 8.190 nan 0.000 0.427 103 S N 4.343 120.098 115.700 0.092 0.000 2.411 103 S HA 0.192 4.665 4.470 0.004 0.000 0.304 103 S C 0.122 174.759 174.600 0.062 0.000 1.098 103 S CA -0.439 57.820 58.200 0.098 0.000 1.068 103 S CB -0.316 62.989 63.200 0.176 0.000 1.032 103 S HN 0.734 nan 8.310 nan 0.000 0.511 104 N N 4.251 122.972 118.700 0.034 0.000 2.645 104 N HA 0.262 5.004 4.740 0.004 0.000 0.233 104 N C 1.070 176.582 175.510 0.004 0.000 1.058 104 N CA -0.168 52.890 53.050 0.013 0.000 0.942 104 N CB 0.762 39.255 38.487 0.010 0.000 1.210 104 N HN 0.757 nan 8.380 nan 0.000 0.512 105 G N 2.168 110.962 108.800 -0.010 0.000 2.598 105 G HA2 -0.155 3.807 3.960 0.004 0.000 0.215 105 G HA3 -0.155 3.807 3.960 0.004 0.000 0.215 105 G C 1.316 176.204 174.900 -0.020 0.000 1.131 105 G CA 0.438 45.526 45.100 -0.019 0.000 0.785 105 G HN 0.488 nan 8.290 nan 0.000 0.539 106 K N 0.151 120.540 120.400 -0.019 0.000 2.228 106 K HA 0.209 4.532 4.320 0.004 0.000 0.202 106 K C 2.428 179.022 176.600 -0.010 0.000 1.051 106 K CA 0.897 57.174 56.287 -0.017 0.000 0.960 106 K CB 0.122 32.612 32.500 -0.018 0.000 0.743 106 K HN 0.256 nan 8.250 nan 0.000 0.458 107 A N 0.071 122.888 122.820 -0.005 0.000 2.288 107 A HA 0.298 4.621 4.320 0.004 0.000 0.216 107 A C 1.156 178.741 177.584 0.002 0.000 1.199 107 A CA 0.495 52.531 52.037 -0.001 0.000 0.891 107 A CB 0.254 19.254 19.000 0.001 0.000 0.923 107 A HN 0.284 nan 8.150 nan 0.000 0.500 108 G N 0.466 109.267 108.800 0.003 0.000 2.225 108 G HA2 -0.120 3.843 3.960 0.004 0.000 0.264 108 G HA3 -0.120 3.843 3.960 0.004 0.000 0.264 108 G C 0.257 175.164 174.900 0.011 0.000 1.060 108 G CA 0.983 46.087 45.100 0.007 0.000 0.833 108 G HN 1.610 nan 8.290 nan 0.000 0.498 109 T N -3.281 111.282 114.554 0.014 0.000 2.865 109 T HA 0.749 5.102 4.350 0.004 0.000 0.294 109 T C -0.681 174.034 174.700 0.026 0.000 1.119 109 T CA -0.927 61.184 62.100 0.018 0.000 1.007 109 T CB 2.571 71.448 68.868 0.015 0.000 1.225 109 T HN 1.158 nan 8.240 nan 0.000 0.515 110 L N 1.681 122.921 121.223 0.029 0.000 2.319 110 L HA 0.578 4.921 4.340 0.004 0.000 0.281 110 L C -1.449 175.439 176.870 0.030 0.000 1.005 110 L CA -0.282 54.580 54.840 0.036 0.000 0.828 110 L CB 0.971 43.058 42.059 0.046 0.000 1.227 110 L HN 0.636 nan 8.230 nan 0.000 0.415 111 D N 5.891 126.303 120.400 0.021 0.000 2.168 111 D HA 0.491 5.134 4.640 0.004 0.000 0.246 111 D C -0.674 175.627 176.300 0.001 0.000 1.050 111 D CA 0.153 54.162 54.000 0.014 0.000 0.857 111 D CB 2.046 42.849 40.800 0.005 0.000 1.169 111 D HN 0.412 nan 8.370 nan 0.000 0.453 112 L N 1.273 122.510 121.223 0.024 0.000 2.349 112 L HA 0.411 4.754 4.340 0.004 0.000 0.278 112 L C 0.083 176.983 176.870 0.051 0.000 0.996 112 L CA -0.657 54.202 54.840 0.030 0.000 0.825 112 L CB 1.822 43.967 42.059 0.143 0.000 1.243 112 L HN 0.179 nan 8.230 nan 0.000 0.412 113 S N 4.202 119.891 115.700 -0.019 0.000 2.482 113 S HA 0.828 5.301 4.470 0.004 0.000 0.303 113 S C -0.920 173.784 174.600 0.174 0.000 1.091 113 S CA -0.447 57.785 58.200 0.054 0.000 1.057 113 S CB 1.072 64.264 63.200 -0.012 0.000 1.031 113 S HN 0.504 nan 8.310 nan 0.000 0.485 114 L N 3.426 124.798 121.223 0.248 0.000 2.410 114 L HA 0.511 4.853 4.340 0.004 0.000 0.270 114 L C -0.696 176.313 176.870 0.232 0.000 0.983 114 L CA -0.531 54.498 54.840 0.315 0.000 0.822 114 L CB 2.646 44.898 42.059 0.321 0.000 1.285 114 L HN 0.588 nan 8.230 nan 0.000 0.409 115 T N 2.614 117.268 114.554 0.168 0.000 2.791 115 T HA 0.604 4.956 4.350 0.004 0.000 0.288 115 T C -0.506 174.258 174.700 0.106 0.000 0.999 115 T CA -0.409 61.757 62.100 0.109 0.000 0.952 115 T CB 1.622 70.520 68.868 0.050 0.000 0.938 115 T HN 0.159 nan 8.240 nan 0.000 0.444 116 V N 4.237 124.234 119.914 0.139 0.000 2.638 116 V HA 0.404 4.526 4.120 0.004 0.000 0.306 116 V C 0.032 176.182 176.094 0.093 0.000 1.052 116 V CA -0.901 61.468 62.300 0.115 0.000 0.885 116 V CB 1.834 33.742 31.823 0.142 0.000 0.999 116 V HN 0.862 nan 8.190 nan 0.000 0.424 117 Q N 2.925 122.757 119.800 0.053 0.000 2.453 117 Q HA -0.251 4.091 4.340 0.004 0.000 0.294 117 Q C 1.250 177.268 176.000 0.029 0.000 1.295 117 Q CA 1.269 57.096 55.803 0.040 0.000 0.853 117 Q CB -1.458 27.311 28.738 0.050 0.000 1.193 117 Q HN 1.839 nan 8.270 nan 0.000 0.461 118 G N -0.708 108.102 108.800 0.017 0.000 2.162 118 G HA2 -0.329 3.634 3.960 0.004 0.000 0.260 118 G HA3 -0.329 3.634 3.960 0.004 0.000 0.260 118 G C 0.045 174.930 174.900 -0.024 0.000 0.976 118 G CA 0.839 45.939 45.100 -0.001 0.000 0.655 118 G HN 0.299 nan 8.290 nan 0.000 0.533 119 K N 0.283 120.660 120.400 -0.038 0.000 2.345 119 K HA 0.421 4.744 4.320 0.004 0.000 0.255 119 K C -0.113 176.339 176.600 -0.247 0.000 0.934 119 K CA -0.666 55.530 56.287 -0.151 0.000 0.801 119 K CB 1.923 34.309 32.500 -0.190 0.000 1.137 119 K HN 0.277 nan 8.250 nan 0.000 0.424 120 Q N 3.230 122.879 119.800 -0.253 0.000 2.267 120 Q HA 0.146 4.489 4.340 0.004 0.000 0.255 120 Q C -1.271 174.528 176.000 -0.335 0.000 0.923 120 Q CA -0.288 55.404 55.803 -0.185 0.000 0.925 120 Q CB 0.638 29.325 28.738 -0.085 0.000 1.195 120 Q HN 0.602 nan 8.270 nan 0.000 0.417 121 H N 1.716 120.812 119.070 0.043 0.000 2.589 121 H HA 0.488 5.047 4.556 0.004 0.000 0.335 121 H C -1.084 174.274 175.328 0.050 0.000 1.019 121 H CA -0.636 55.439 56.048 0.044 0.000 1.213 121 H CB 1.826 31.621 29.762 0.053 0.000 1.472 121 H HN 0.334 nan 8.280 nan 0.000 0.508 122 V N 3.929 123.922 119.914 0.132 0.000 2.656 122 V HA 0.462 4.584 4.120 0.004 0.000 0.307 122 V C -0.649 175.493 176.094 0.079 0.000 1.051 122 V CA -0.823 61.530 62.300 0.089 0.000 0.893 122 V CB 2.173 34.022 31.823 0.044 0.000 0.999 122 V HN 0.501 nan 8.190 nan 0.000 0.426 123 V N 3.190 123.147 119.914 0.071 0.000 2.876 123 V HA 0.668 4.791 4.120 0.004 0.000 0.312 123 V C -0.223 175.895 176.094 0.041 0.000 1.085 123 V CA -0.060 62.272 62.300 0.053 0.000 0.945 123 V CB 2.891 34.746 31.823 0.053 0.000 1.017 123 V HN 0.944 nan 8.190 nan 0.000 0.428 124 S N 4.061 119.779 115.700 0.029 0.000 2.480 124 S HA 0.522 4.994 4.470 0.004 0.000 0.286 124 S C -0.470 174.142 174.600 0.020 0.000 1.180 124 S CA -0.431 57.783 58.200 0.023 0.000 1.075 124 S CB 1.507 64.718 63.200 0.017 0.000 0.996 124 S HN 0.632 nan 8.310 nan 0.000 0.487 125 V N 4.815 124.741 119.914 0.021 0.000 2.405 125 V HA 0.152 4.275 4.120 0.004 0.000 0.264 125 V C 0.651 176.750 176.094 0.010 0.000 1.048 125 V CA -0.232 62.075 62.300 0.013 0.000 0.966 125 V CB 0.090 31.922 31.823 0.015 0.000 1.015 125 V HN 0.742 nan 8.190 nan 0.000 0.477 126 E N 3.450 123.653 120.200 0.004 0.000 2.345 126 E HA 0.261 4.613 4.350 0.004 0.000 0.259 126 E C 0.530 177.131 176.600 0.002 0.000 1.117 126 E CA -0.372 56.030 56.400 0.004 0.000 0.913 126 E CB 0.558 30.259 29.700 0.002 0.000 1.057 126 E HN 0.701 nan 8.360 nan 0.000 0.432 127 E N -1.043 119.160 120.200 0.004 0.000 2.476 127 E HA -0.228 4.124 4.350 0.004 0.000 0.251 127 E C -0.826 175.779 176.600 0.008 0.000 1.130 127 E CA 0.564 56.967 56.400 0.004 0.000 0.736 127 E CB -1.329 28.372 29.700 0.001 0.000 1.298 127 E HN 0.430 nan 8.360 nan 0.000 0.400 128 A N 1.385 124.212 122.820 0.013 0.000 3.064 128 A HA 0.469 4.792 4.320 0.004 0.000 0.339 128 A C 0.048 177.648 177.584 0.026 0.000 1.078 128 A CA -0.564 51.486 52.037 0.021 0.000 0.869 128 A CB 0.184 19.198 19.000 0.023 0.000 1.067 128 A HN 0.227 nan 8.150 nan 0.000 0.480 129 L N 2.021 123.258 121.223 0.024 0.000 2.401 129 L HA 0.267 4.610 4.340 0.004 0.000 0.283 129 L C 0.570 177.458 176.870 0.031 0.000 1.151 129 L CA -0.095 54.758 54.840 0.022 0.000 0.942 129 L CB 0.016 42.084 42.059 0.015 0.000 1.283 129 L HN 0.581 nan 8.230 nan 0.000 0.442 130 L N 2.184 123.431 121.223 0.039 0.000 2.554 130 L HA 0.270 4.613 4.340 0.004 0.000 0.225 130 L C 1.387 178.285 176.870 0.046 0.000 1.104 130 L CA 0.082 54.956 54.840 0.056 0.000 0.866 130 L CB 0.192 42.299 42.059 0.081 0.000 1.047 130 L HN 0.660 nan 8.230 nan 0.000 0.468 131 A N 0.512 123.344 122.820 0.019 0.000 2.774 131 A HA 0.400 4.722 4.320 0.004 0.000 0.326 131 A C 0.970 178.539 177.584 -0.026 0.000 1.478 131 A CA -0.038 51.990 52.037 -0.015 0.000 1.099 131 A CB -0.529 18.448 19.000 -0.038 0.000 1.148 131 A HN 0.310 nan 8.150 nan 0.000 0.519 132 T N -2.423 112.116 114.554 -0.025 0.000 3.043 132 T HA 0.421 4.774 4.350 0.004 0.000 0.272 132 T C 1.322 175.997 174.700 -0.042 0.000 0.990 132 T CA 0.908 62.994 62.100 -0.023 0.000 0.897 132 T CB 0.158 69.026 68.868 -0.000 0.000 1.111 132 T HN 1.917 nan 8.240 nan 0.000 0.529 133 G N 1.341 110.096 108.800 -0.075 0.000 2.184 133 G HA2 -0.211 3.751 3.960 0.004 0.000 0.264 133 G HA3 -0.211 3.751 3.960 0.004 0.000 0.264 133 G C -0.133 174.695 174.900 -0.121 0.000 0.975 133 G CA 0.278 45.317 45.100 -0.101 0.000 0.642 133 G HN 0.688 nan 8.290 nan 0.000 0.536 134 Q N -1.474 118.268 119.800 -0.096 0.000 2.433 134 Q HA 0.520 4.863 4.340 0.004 0.000 0.279 134 Q C -0.466 175.502 176.000 -0.053 0.000 1.105 134 Q CA -1.005 54.760 55.803 -0.064 0.000 0.815 134 Q CB 1.032 29.788 28.738 0.029 0.000 1.403 134 Q HN 0.324 nan 8.270 nan 0.000 0.435 135 W N 1.653 122.982 121.300 0.048 0.000 2.251 135 W HA 0.172 4.833 4.660 0.002 0.000 0.327 135 W C 0.608 177.157 176.519 0.051 0.000 1.361 135 W CA 0.386 57.764 57.345 0.054 0.000 1.234 135 W CB 0.602 30.088 29.460 0.042 0.000 1.212 135 W HN 0.063 nan 8.180 nan 0.000 0.557 136 K N 2.295 122.902 120.400 0.346 0.000 2.426 136 K HA 0.473 4.796 4.320 0.004 0.000 0.251 136 K C -0.979 175.761 176.600 0.233 0.000 0.941 136 K CA -1.080 55.343 56.287 0.226 0.000 0.808 136 K CB 2.300 34.891 32.500 0.150 0.000 1.265 136 K HN 0.247 nan 8.250 nan 0.000 0.432 137 S N 2.874 118.672 115.700 0.162 0.000 2.454 137 S HA 0.660 5.133 4.470 0.004 0.000 0.306 137 S C -0.463 174.202 174.600 0.108 0.000 1.100 137 S CA -0.847 57.429 58.200 0.128 0.000 1.087 137 S CB 0.310 63.562 63.200 0.087 0.000 1.019 137 S HN 0.557 nan 8.310 nan 0.000 0.480 138 I N 1.474 122.103 120.570 0.099 0.000 2.740 138 I HA 0.725 4.898 4.170 0.004 0.000 0.303 138 I C -0.931 175.242 176.117 0.093 0.000 1.044 138 I CA -0.646 60.715 61.300 0.102 0.000 1.064 138 I CB 2.497 40.555 38.000 0.096 0.000 1.249 138 I HN 0.384 nan 8.210 nan 0.000 0.433 139 T N 5.973 120.609 114.554 0.136 0.000 2.864 139 T HA 0.484 4.837 4.350 0.004 0.000 0.299 139 T C -0.852 173.985 174.700 0.228 0.000 1.011 139 T CA -0.259 61.924 62.100 0.139 0.000 0.975 139 T CB 1.206 70.126 68.868 0.087 0.000 0.962 139 T HN 0.511 nan 8.240 nan 0.000 0.448 140 L N 4.753 126.096 121.223 0.200 0.000 2.280 140 L HA 0.728 5.071 4.340 0.004 0.000 0.287 140 L C -1.438 175.610 176.870 0.297 0.000 1.023 140 L CA -0.777 54.204 54.840 0.235 0.000 0.819 140 L CB 0.529 42.717 42.059 0.216 0.000 1.212 140 L HN 0.561 nan 8.230 nan 0.000 0.420 141 F N 6.287 126.282 119.950 0.075 0.000 2.402 141 F HA 0.642 5.172 4.527 0.005 0.000 0.355 141 F C -0.995 174.722 175.800 -0.137 0.000 1.123 141 F CA -0.851 57.142 58.000 -0.011 0.000 1.021 141 F CB 1.307 40.354 39.000 0.079 0.000 1.160 141 F HN 0.188 nan 8.300 nan 0.000 0.451 142 V N 6.317 125.851 119.914 -0.633 0.000 2.417 142 V HA 0.508 4.630 4.120 0.004 0.000 0.291 142 V C -0.772 174.808 176.094 -0.857 0.000 1.024 142 V CA -0.594 61.250 62.300 -0.760 0.000 0.861 142 V CB 1.566 32.816 31.823 -0.956 0.000 0.985 142 V HN 0.583 nan 8.190 nan 0.000 0.436 143 Q N 3.506 122.904 119.800 -0.669 0.000 2.263 143 Q HA 0.421 4.763 4.340 0.004 0.000 0.266 143 Q C -0.067 175.749 176.000 -0.306 0.000 1.002 143 Q CA -0.468 55.022 55.803 -0.523 0.000 0.790 143 Q CB 2.522 30.899 28.738 -0.601 0.000 1.272 143 Q HN 0.892 nan 8.270 nan 0.000 0.435 144 E N 1.391 121.459 120.200 -0.220 0.000 3.289 144 E HA -0.253 4.100 4.350 0.004 0.000 0.386 144 E C 0.021 176.542 176.600 -0.133 0.000 1.526 144 E CA 2.105 58.420 56.400 -0.141 0.000 1.519 144 E CB -0.734 28.902 29.700 -0.108 0.000 1.657 144 E HN 0.884 nan 8.360 nan 0.000 0.479 145 D N 1.828 122.165 120.400 -0.105 0.000 2.491 145 D HA 0.195 4.837 4.640 0.004 0.000 0.228 145 D C 0.054 176.304 176.300 -0.083 0.000 1.183 145 D CA 0.096 54.047 54.000 -0.081 0.000 0.827 145 D CB -0.140 40.623 40.800 -0.062 0.000 0.989 145 D HN 0.123 nan 8.370 nan 0.000 0.494 146 R N 0.115 120.540 120.500 -0.126 0.000 2.534 146 R HA 0.775 5.118 4.340 0.004 0.000 0.301 146 R C -0.987 175.219 176.300 -0.155 0.000 0.961 146 R CA -0.882 55.146 56.100 -0.119 0.000 0.871 146 R CB 2.380 32.604 30.300 -0.126 0.000 1.170 146 R HN 0.098 nan 8.270 nan 0.000 0.446 147 A N 2.799 125.563 122.820 -0.092 0.000 2.343 147 A HA 0.458 4.780 4.320 0.004 0.000 0.316 147 A C -0.996 176.566 177.584 -0.037 0.000 1.104 147 A CA -0.698 51.294 52.037 -0.076 0.000 0.768 147 A CB 1.377 20.366 19.000 -0.018 0.000 1.213 147 A HN 0.678 nan 8.150 nan 0.000 0.456 148 Q N 1.006 120.808 119.800 0.004 0.000 2.321 148 Q HA 0.528 4.870 4.340 0.004 0.000 0.270 148 Q C -1.642 174.361 176.000 0.004 0.000 1.032 148 Q CA -0.694 55.105 55.803 -0.007 0.000 0.784 148 Q CB 2.704 31.496 28.738 0.089 0.000 1.264 148 Q HN 0.641 nan 8.270 nan 0.000 0.448 149 L N 2.859 124.013 121.223 -0.116 0.000 2.325 149 L HA 0.482 4.825 4.340 0.004 0.000 0.281 149 L C -1.865 174.903 176.870 -0.170 0.000 1.004 149 L CA -0.326 54.494 54.840 -0.034 0.000 0.823 149 L CB 0.770 42.831 42.059 0.004 0.000 1.236 149 L HN 0.479 nan 8.230 nan 0.000 0.415 150 Y N 5.541 125.872 120.300 0.053 0.000 2.331 150 Y HA 0.595 5.147 4.550 0.004 0.000 0.338 150 Y C -0.148 175.775 175.900 0.038 0.000 0.992 150 Y CA -0.525 57.597 58.100 0.037 0.000 1.121 150 Y CB 1.450 39.923 38.460 0.022 0.000 1.184 150 Y HN 0.407 nan 8.280 nan 0.000 0.469 151 I N 4.289 124.955 120.570 0.161 0.000 2.362 151 I HA 0.205 4.378 4.170 0.004 0.000 0.289 151 I C -0.248 175.936 176.117 0.112 0.000 0.994 151 I CA -0.499 60.871 61.300 0.117 0.000 1.158 151 I CB 0.964 39.011 38.000 0.078 0.000 1.315 151 I HN 0.762 nan 8.210 nan 0.000 0.451 152 D N 3.011 123.472 120.400 0.103 0.000 3.417 152 D HA -0.311 4.332 4.640 0.004 0.000 0.163 152 D C 0.322 176.670 176.300 0.079 0.000 1.070 152 D CA 1.231 55.281 54.000 0.083 0.000 1.047 152 D CB -0.402 40.443 40.800 0.076 0.000 0.514 152 D HN 0.564 nan 8.370 nan 0.000 0.532 153 c N 1.647 120.285 118.600 0.064 0.000 2.638 153 c HA 0.163 4.736 4.570 0.004 0.000 0.282 153 c C 1.297 175.427 174.090 0.067 0.000 1.473 153 c CA -0.026 56.336 56.329 0.056 0.000 1.781 153 c CB -0.882 41.644 42.510 0.026 0.000 2.780 153 c HN 0.343 nan 8.230 nan 0.000 0.531 154 E N -0.315 119.933 120.200 0.081 0.000 2.568 154 E HA 0.166 4.519 4.350 0.004 0.000 0.220 154 E C 0.095 176.736 176.600 0.068 0.000 0.869 154 E CA -0.018 56.422 56.400 0.066 0.000 1.268 154 E CB 0.789 30.519 29.700 0.050 0.000 1.252 154 E HN 0.423 nan 8.360 nan 0.000 0.606 155 K N 0.814 121.264 120.400 0.084 0.000 2.525 155 K HA 0.476 4.798 4.320 0.004 0.000 0.254 155 K C -1.790 174.816 176.600 0.010 0.000 0.934 155 K CA -0.485 55.828 56.287 0.044 0.000 0.802 155 K CB 2.582 35.103 32.500 0.035 0.000 1.295 155 K HN -0.003 nan 8.250 nan 0.000 0.433 156 M N 3.579 123.136 119.600 -0.071 0.000 2.259 156 M HA 0.393 4.876 4.480 0.004 0.000 0.304 156 M C -1.606 174.589 176.300 -0.176 0.000 1.019 156 M CA -0.383 54.762 55.300 -0.258 0.000 0.922 156 M CB 1.669 34.050 32.600 -0.364 0.000 1.600 156 M HN 0.560 nan 8.290 nan 0.000 0.433 157 E N 3.588 123.681 120.200 -0.178 0.000 2.272 157 E HA 0.486 4.839 4.350 0.004 0.000 0.269 157 E C -1.714 174.826 176.600 -0.101 0.000 0.877 157 E CA -0.598 55.742 56.400 -0.100 0.000 0.755 157 E CB 2.224 31.893 29.700 -0.052 0.000 1.192 157 E HN 0.786 nan 8.360 nan 0.000 0.422 158 N N 0.136 118.795 118.700 -0.068 0.000 2.312 158 N HA 0.819 5.562 4.740 0.004 0.000 0.296 158 N C -1.251 174.242 175.510 -0.028 0.000 1.193 158 N CA -0.753 52.264 53.050 -0.054 0.000 0.773 158 N CB 2.218 40.674 38.487 -0.052 0.000 1.435 158 N HN 0.497 nan 8.380 nan 0.000 0.484 159 A N 0.220 123.027 122.820 -0.021 0.000 2.606 159 A HA 0.552 4.875 4.320 0.004 0.000 0.293 159 A C -1.566 176.010 177.584 -0.013 0.000 1.082 159 A CA -0.570 51.462 52.037 -0.009 0.000 0.685 159 A CB 1.589 20.592 19.000 0.005 0.000 1.284 159 A HN 0.689 nan 8.150 nan 0.000 0.408 160 E N 1.045 121.240 120.200 -0.007 0.000 2.171 160 E HA 0.614 4.967 4.350 0.004 0.000 0.271 160 E C -1.144 175.455 176.600 -0.002 0.000 0.916 160 E CA -0.508 55.884 56.400 -0.013 0.000 0.774 160 E CB 0.942 30.634 29.700 -0.013 0.000 1.128 160 E HN 0.592 nan 8.360 nan 0.000 0.403 161 L N 3.385 124.603 121.223 -0.009 0.000 2.421 161 L HA 0.219 4.562 4.340 0.004 0.000 0.263 161 L C 0.846 177.698 176.870 -0.031 0.000 1.122 161 L CA -0.416 54.425 54.840 0.002 0.000 0.804 161 L CB 0.742 42.806 42.059 0.009 0.000 1.150 161 L HN 0.684 nan 8.230 nan 0.000 0.457 162 D N 0.057 120.424 120.400 -0.056 0.000 2.277 162 D HA 0.013 4.655 4.640 0.004 0.000 0.208 162 D C -0.118 176.055 176.300 -0.211 0.000 0.962 162 D CA 0.527 54.447 54.000 -0.133 0.000 0.865 162 D CB 0.491 41.186 40.800 -0.174 0.000 0.939 162 D HN 0.250 nan 8.370 nan 0.000 0.510 163 V N -3.447 116.352 119.914 -0.192 0.000 3.049 163 V HA 0.645 4.768 4.120 0.004 0.000 0.309 163 V C -2.876 173.176 176.094 -0.070 0.000 1.148 163 V CA -2.387 59.821 62.300 -0.153 0.000 0.990 163 V CB 1.718 33.418 31.823 -0.204 0.000 1.039 163 V HN -0.291 nan 8.190 nan 0.000 0.430 164 P HA 0.278 nan 4.420 nan 0.000 0.268 164 P C 0.766 178.061 177.300 -0.009 0.000 1.205 164 P CA -0.081 62.994 63.100 -0.042 0.000 0.771 164 P CB 0.697 32.372 31.700 -0.041 0.000 0.858 165 I N 2.689 123.244 120.570 -0.025 0.000 2.264 165 I HA -0.272 3.900 4.170 0.004 0.000 0.248 165 I C 1.933 178.120 176.117 0.118 0.000 1.111 165 I CA 1.705 63.019 61.300 0.025 0.000 1.382 165 I CB -0.676 37.263 38.000 -0.103 0.000 1.060 165 I HN 0.382 nan 8.210 nan 0.000 0.418 166 Q N -0.354 119.471 119.800 0.041 0.000 2.437 166 Q HA -0.089 4.254 4.340 0.004 0.000 0.210 166 Q C 1.858 177.932 176.000 0.122 0.000 0.972 166 Q CA 1.466 57.320 55.803 0.085 0.000 0.903 166 Q CB -0.937 27.797 28.738 -0.007 0.000 0.967 166 Q HN 0.488 nan 8.270 nan 0.000 0.486 167 S N 0.806 116.553 115.700 0.080 0.000 2.402 167 S HA -0.091 4.381 4.470 0.004 0.000 0.233 167 S C 1.939 176.563 174.600 0.040 0.000 1.030 167 S CA 1.362 59.590 58.200 0.046 0.000 1.003 167 S CB -0.125 63.091 63.200 0.028 0.000 0.813 167 S HN 0.274 nan 8.310 nan 0.000 0.477 168 V N -0.030 119.915 119.914 0.051 0.000 3.052 168 V HA 0.139 4.261 4.120 0.004 0.000 0.254 168 V C 0.240 176.182 176.094 -0.253 0.000 1.100 168 V CA 0.738 62.974 62.300 -0.107 0.000 1.112 168 V CB -0.399 31.311 31.823 -0.188 0.000 0.738 168 V HN 0.410 nan 8.190 nan 0.000 0.469 169 F N 1.988 121.878 119.950 -0.100 0.000 2.573 169 F HA 0.256 4.786 4.527 0.004 0.000 0.349 169 F C 1.208 176.918 175.800 -0.150 0.000 1.213 169 F CA -0.410 57.499 58.000 -0.152 0.000 1.300 169 F CB -0.263 38.630 39.000 -0.179 0.000 1.661 169 F HN 0.062 nan 8.300 nan 0.000 0.616 170 T N -2.618 111.896 114.554 -0.066 0.000 2.874 170 T HA 0.285 4.638 4.350 0.004 0.000 0.281 170 T C 1.489 176.133 174.700 -0.094 0.000 0.994 170 T CA -0.849 61.213 62.100 -0.063 0.000 1.015 170 T CB 1.380 70.211 68.868 -0.062 0.000 1.028 170 T HN 0.463 nan 8.240 nan 0.000 0.523 171 R N -0.156 120.298 120.500 -0.076 0.000 2.200 171 R HA -0.085 4.258 4.340 0.004 0.000 0.234 171 R C 0.644 176.889 176.300 -0.093 0.000 1.127 171 R CA 1.339 57.389 56.100 -0.084 0.000 0.989 171 R CB -0.027 30.237 30.300 -0.060 0.000 0.869 171 R HN 0.655 nan 8.270 nan 0.000 0.459 172 D N -0.877 119.472 120.400 -0.085 0.000 2.599 172 D HA 0.012 4.655 4.640 0.004 0.000 0.249 172 D C 0.984 177.238 176.300 -0.077 0.000 1.313 172 D CA -0.156 53.800 54.000 -0.073 0.000 0.815 172 D CB 0.394 41.167 40.800 -0.046 0.000 1.077 172 D HN -0.021 nan 8.370 nan 0.000 0.492 173 L N 1.063 122.212 121.223 -0.123 0.000 2.079 173 L HA -0.069 4.274 4.340 0.004 0.000 0.210 173 L C 2.057 178.914 176.870 -0.021 0.000 1.081 173 L CA 2.127 56.901 54.840 -0.109 0.000 0.752 173 L CB -0.481 41.452 42.059 -0.210 0.000 0.896 173 L HN 0.072 nan 8.230 nan 0.000 0.433 174 A N -1.283 121.484 122.820 -0.087 0.000 2.070 174 A HA -0.183 4.140 4.320 0.004 0.000 0.220 174 A C 2.420 180.061 177.584 0.095 0.000 1.159 174 A CA 1.643 53.751 52.037 0.118 0.000 0.656 174 A CB -0.899 18.128 19.000 0.046 0.000 0.800 174 A HN 0.666 nan 8.150 nan 0.000 0.453 175 S N -0.110 115.605 115.700 0.025 0.000 2.489 175 S HA 0.016 4.489 4.470 0.004 0.000 0.228 175 S C 1.522 176.129 174.600 0.012 0.000 0.995 175 S CA 0.914 59.123 58.200 0.015 0.000 0.934 175 S CB -0.542 62.656 63.200 -0.004 0.000 0.771 175 S HN 0.909 nan 8.310 nan 0.000 0.522 176 I N -2.587 117.994 120.570 0.017 0.000 4.227 176 I HA 0.696 4.868 4.170 0.004 0.000 0.334 176 I C 0.361 176.481 176.117 0.005 0.000 1.341 176 I CA -0.589 60.713 61.300 0.002 0.000 1.123 176 I CB 0.565 38.561 38.000 -0.008 0.000 1.097 176 I HN 0.308 nan 8.210 nan 0.000 0.399 177 A N 1.284 124.137 122.820 0.055 0.000 2.587 177 A HA 0.847 5.169 4.320 0.004 0.000 0.293 177 A C -0.987 176.611 177.584 0.023 0.000 1.087 177 A CA -0.781 51.277 52.037 0.035 0.000 0.692 177 A CB 1.594 20.634 19.000 0.067 0.000 1.291 177 A HN 0.252 nan 8.150 nan 0.000 0.407 178 R N 0.213 120.611 120.500 -0.170 0.000 2.686 178 R HA 0.531 4.874 4.340 0.004 0.000 0.286 178 R C -1.236 174.708 176.300 -0.594 0.000 0.969 178 R CA -0.755 55.116 56.100 -0.382 0.000 0.898 178 R CB 2.275 32.443 30.300 -0.220 0.000 1.183 178 R HN 0.676 nan 8.270 nan 0.000 0.456 179 L N 3.519 124.174 121.223 -0.948 0.000 2.313 179 L HA 0.311 4.654 4.340 0.004 0.000 0.282 179 L C -0.528 176.141 176.870 -0.337 0.000 1.092 179 L CA -0.335 54.108 54.840 -0.661 0.000 0.831 179 L CB 0.189 41.805 42.059 -0.737 0.000 1.159 179 L HN 0.367 nan 8.230 nan 0.000 0.442 180 R N 5.698 126.064 120.500 -0.223 0.000 2.514 180 R HA 0.471 4.813 4.340 0.004 0.000 0.301 180 R C -0.833 175.377 176.300 -0.150 0.000 0.962 180 R CA -0.764 55.243 56.100 -0.156 0.000 0.882 180 R CB 2.009 32.244 30.300 -0.108 0.000 1.143 180 R HN 0.664 nan 8.270 nan 0.000 0.452 181 I N 1.060 121.523 120.570 -0.178 0.000 2.385 181 I HA 0.295 4.468 4.170 0.004 0.000 0.294 181 I C 0.598 176.641 176.117 -0.123 0.000 0.988 181 I CA 0.590 61.748 61.300 -0.237 0.000 1.265 181 I CB 1.269 38.962 38.000 -0.513 0.000 1.388 181 I HN 0.907 nan 8.210 nan 0.000 0.480 182 A N 4.550 127.316 122.820 -0.090 0.000 2.979 182 A HA -0.274 4.048 4.320 0.004 0.000 0.260 182 A C 0.434 178.064 177.584 0.077 0.000 1.282 182 A CA 1.598 53.657 52.037 0.038 0.000 0.971 182 A CB -1.895 17.176 19.000 0.118 0.000 1.124 182 A HN 0.721 nan 8.150 nan 0.000 0.826 183 K N -0.784 119.628 120.400 0.019 0.000 2.443 183 K HA 0.580 4.903 4.320 0.004 0.000 0.252 183 K C -0.074 176.528 176.600 0.002 0.000 0.933 183 K CA 0.163 56.462 56.287 0.020 0.000 0.792 183 K CB 1.571 34.074 32.500 0.005 0.000 1.185 183 K HN 1.534 nan 8.250 nan 0.000 0.425 184 G N 1.405 110.211 108.800 0.010 0.000 2.338 184 G HA2 0.455 4.418 3.960 0.004 0.000 0.295 184 G HA3 0.455 4.418 3.960 0.004 0.000 0.295 184 G C -0.201 174.699 174.900 0.001 0.000 1.461 184 G CA -0.000 45.097 45.100 -0.004 0.000 0.817 184 G HN 0.996 nan 8.290 nan 0.000 0.556 185 G N -1.834 106.962 108.800 -0.005 0.000 2.692 185 G HA2 0.227 4.190 3.960 0.004 0.000 0.248 185 G HA3 0.227 4.190 3.960 0.004 0.000 0.248 185 G C 0.306 175.206 174.900 -0.000 0.000 1.340 185 G CA 0.493 45.590 45.100 -0.004 0.000 0.896 185 G HN 2.122 nan 8.290 nan 0.000 0.570 186 V N 1.177 121.090 119.914 -0.002 0.000 2.364 186 V HA 0.551 4.674 4.120 0.004 0.000 0.272 186 V C 0.989 177.080 176.094 -0.005 0.000 1.036 186 V CA 0.585 62.884 62.300 -0.003 0.000 0.880 186 V CB 0.417 32.238 31.823 -0.004 0.000 0.991 186 V HN 1.318 nan 8.190 nan 0.000 0.460 187 N N 4.702 123.400 118.700 -0.004 0.000 2.725 187 N HA -0.159 4.584 4.740 0.004 0.000 0.249 187 N C -0.075 175.430 175.510 -0.009 0.000 1.103 187 N CA 1.292 54.338 53.050 -0.007 0.000 0.707 187 N CB -0.779 37.701 38.487 -0.011 0.000 1.043 187 N HN 0.861 nan 8.380 nan 0.000 0.553 188 D N 0.108 120.507 120.400 -0.002 0.000 2.559 188 D HA 0.115 4.757 4.640 0.004 0.000 0.234 188 D C 0.168 176.481 176.300 0.022 0.000 1.226 188 D CA -0.243 53.758 54.000 0.002 0.000 0.830 188 D CB 0.091 40.892 40.800 0.002 0.000 1.028 188 D HN 0.178 nan 8.370 nan 0.000 0.492 189 N N 0.630 119.345 118.700 0.025 0.000 2.482 189 N HA 0.063 4.806 4.740 0.004 0.000 0.260 189 N C -0.190 175.368 175.510 0.079 0.000 1.236 189 N CA -0.206 52.881 53.050 0.063 0.000 0.938 189 N CB 0.573 39.093 38.487 0.055 0.000 1.128 189 N HN 0.061 nan 8.380 nan 0.000 0.448 190 F N 1.080 121.034 119.950 0.006 0.000 2.538 190 F HA 0.030 4.559 4.527 0.004 0.000 0.371 190 F C 0.374 176.182 175.800 0.012 0.000 1.087 190 F CA 0.176 58.182 58.000 0.010 0.000 1.250 190 F CB 0.394 39.410 39.000 0.027 0.000 1.110 190 F HN 0.285 nan 8.300 nan 0.000 0.570 191 Q N 5.022 124.409 119.800 -0.689 0.000 2.357 191 Q HA 0.601 4.944 4.340 0.004 0.000 0.266 191 Q C 0.096 175.757 176.000 -0.566 0.000 1.021 191 Q CA -0.322 55.234 55.803 -0.411 0.000 0.784 191 Q CB 1.698 30.265 28.738 -0.284 0.000 1.243 191 Q HN 1.043 nan 8.270 nan 0.000 0.465 192 G N 0.527 109.231 108.800 -0.161 0.000 2.247 192 G HA2 0.001 3.964 3.960 0.004 0.000 0.229 192 G HA3 0.001 3.964 3.960 0.004 0.000 0.229 192 G C -1.538 173.507 174.900 0.242 0.000 1.345 192 G CA -0.713 44.373 45.100 -0.024 0.000 1.100 192 G HN 0.401 nan 8.290 nan 0.000 0.473 193 V N 0.730 120.774 119.914 0.218 0.000 2.680 193 V HA 0.821 4.944 4.120 0.004 0.000 0.309 193 V C 0.059 176.256 176.094 0.172 0.000 1.052 193 V CA -0.640 61.752 62.300 0.153 0.000 0.908 193 V CB 1.538 33.344 31.823 -0.028 0.000 1.001 193 V HN 0.744 nan 8.190 nan 0.000 0.431 194 L N 3.305 124.690 121.223 0.269 0.000 2.370 194 L HA 0.739 5.082 4.340 0.004 0.000 0.266 194 L C -0.643 176.503 176.870 0.459 0.000 1.002 194 L CA -0.390 54.627 54.840 0.296 0.000 0.818 194 L CB 2.264 44.459 42.059 0.227 0.000 1.325 194 L HN 0.693 nan 8.230 nan 0.000 0.418 195 Q N 1.589 121.659 119.800 0.449 0.000 2.340 195 Q HA 0.308 4.651 4.340 0.004 0.000 0.276 195 Q C -1.116 175.052 176.000 0.280 0.000 1.048 195 Q CA -0.663 55.344 55.803 0.340 0.000 0.832 195 Q CB 1.839 30.662 28.738 0.142 0.000 1.373 195 Q HN 0.641 nan 8.270 nan 0.000 0.409 196 N N 0.671 119.543 118.700 0.288 0.000 2.727 196 N HA -0.140 4.603 4.740 0.004 0.000 0.251 196 N C -1.342 174.247 175.510 0.132 0.000 1.040 196 N CA 0.791 53.951 53.050 0.183 0.000 0.712 196 N CB -1.181 37.361 38.487 0.092 0.000 0.912 196 N HN 0.302 nan 8.380 nan 0.000 0.545 197 V N 1.071 121.075 119.914 0.150 0.000 2.387 197 V HA 0.242 4.365 4.120 0.004 0.000 0.260 197 V C 0.891 176.959 176.094 -0.044 0.000 1.054 197 V CA 0.119 62.406 62.300 -0.021 0.000 0.967 197 V CB 0.443 32.175 31.823 -0.153 0.000 1.036 197 V HN 0.168 nan 8.190 nan 0.000 0.481 198 R N 4.071 124.517 120.500 -0.090 0.000 2.574 198 R HA 0.526 4.869 4.340 0.004 0.000 0.288 198 R C -1.442 174.789 176.300 -0.116 0.000 1.004 198 R CA -0.606 55.492 56.100 -0.002 0.000 0.895 198 R CB 2.250 32.580 30.300 0.049 0.000 1.191 198 R HN 0.481 nan 8.270 nan 0.000 0.444 199 F N 1.699 121.686 119.950 0.062 0.000 2.394 199 F HA 0.415 4.946 4.527 0.005 0.000 0.340 199 F C 0.299 176.084 175.800 -0.026 0.000 1.105 199 F CA -0.527 57.446 58.000 -0.046 0.000 1.124 199 F CB 1.566 40.537 39.000 -0.050 0.000 1.145 199 F HN 0.021 nan 8.300 nan 0.000 0.505 200 V N 4.252 124.104 119.914 -0.103 0.000 2.638 200 V HA 0.461 4.584 4.120 0.004 0.000 0.306 200 V C -0.770 175.119 176.094 -0.340 0.000 1.052 200 V CA -1.011 61.249 62.300 -0.067 0.000 0.885 200 V CB 1.760 33.580 31.823 -0.005 0.000 0.999 200 V HN 0.468 nan 8.190 nan 0.000 0.424 201 F N 1.150 121.233 119.950 0.221 0.000 2.561 201 F HA 0.752 5.282 4.527 0.005 0.000 0.321 201 F C 1.107 176.982 175.800 0.125 0.000 1.065 201 F CA 0.048 58.161 58.000 0.188 0.000 0.934 201 F CB 2.035 41.148 39.000 0.189 0.000 1.215 201 F HN 0.737 nan 8.300 nan 0.000 0.471 202 G N 0.996 109.967 108.800 0.285 0.000 2.160 202 G HA2 -0.172 3.790 3.960 0.004 0.000 0.251 202 G HA3 -0.172 3.790 3.960 0.004 0.000 0.251 202 G C -0.120 174.838 174.900 0.097 0.000 1.008 202 G CA 0.409 45.611 45.100 0.171 0.000 0.724 202 G HN 0.907 nan 8.290 nan 0.000 0.514 203 T N -0.518 114.079 114.554 0.071 0.000 2.894 203 T HA 0.714 5.067 4.350 0.004 0.000 0.309 203 T C 0.286 174.926 174.700 -0.100 0.000 1.208 203 T CA 0.684 62.778 62.100 -0.010 0.000 1.016 203 T CB 1.572 70.429 68.868 -0.019 0.000 1.192 203 T HN 1.032 nan 8.240 nan 0.000 0.491 204 T N 1.674 116.121 114.554 -0.178 0.000 2.934 204 T HA 0.534 4.887 4.350 0.004 0.000 0.283 204 T C -1.960 172.489 174.700 -0.418 0.000 1.005 204 T CA -1.762 60.117 62.100 -0.368 0.000 1.041 204 T CB 1.184 69.897 68.868 -0.257 0.000 1.042 204 T HN 0.276 nan 8.240 nan 0.000 0.505 205 P HA -0.085 nan 4.420 nan 0.000 0.216 205 P C 1.454 178.488 177.300 -0.443 0.000 1.150 205 P CA 0.862 63.639 63.100 -0.539 0.000 0.837 205 P CB 0.100 31.400 31.700 -0.667 0.000 0.786 206 E N -0.078 119.914 120.200 -0.347 0.000 2.070 206 E HA -0.250 4.103 4.350 0.004 0.000 0.197 206 E C 1.372 177.862 176.600 -0.184 0.000 1.004 206 E CA 1.505 57.765 56.400 -0.234 0.000 0.805 206 E CB -0.347 29.261 29.700 -0.153 0.000 0.744 206 E HN 0.152 nan 8.360 nan 0.000 0.451 207 D N 0.464 120.763 120.400 -0.168 0.000 2.097 207 D HA -0.153 4.490 4.640 0.004 0.000 0.195 207 D C 2.037 178.264 176.300 -0.122 0.000 0.989 207 D CA 0.696 54.623 54.000 -0.122 0.000 0.827 207 D CB -0.191 40.550 40.800 -0.099 0.000 0.966 207 D HN 0.240 nan 8.370 nan 0.000 0.456 208 I N 0.864 121.341 120.570 -0.155 0.000 2.163 208 I HA -0.217 3.955 4.170 0.004 0.000 0.243 208 I C 2.486 178.524 176.117 -0.132 0.000 1.085 208 I CA 0.924 62.143 61.300 -0.135 0.000 1.347 208 I CB -0.904 37.005 38.000 -0.151 0.000 1.044 208 I HN 0.077 nan 8.210 nan 0.000 0.408 209 L N -0.254 120.859 121.223 -0.182 0.000 2.156 209 L HA -0.125 4.218 4.340 0.004 0.000 0.208 209 L C 2.742 179.550 176.870 -0.102 0.000 1.095 209 L CA 0.876 55.622 54.840 -0.157 0.000 0.770 209 L CB -0.519 41.401 42.059 -0.232 0.000 0.914 209 L HN 0.210 nan 8.230 nan 0.000 0.439 210 R N 0.138 120.579 120.500 -0.099 0.000 2.073 210 R HA -0.065 4.278 4.340 0.004 0.000 0.229 210 R C 1.723 177.991 176.300 -0.054 0.000 1.120 210 R CA 1.010 57.070 56.100 -0.067 0.000 0.967 210 R CB -0.348 29.914 30.300 -0.064 0.000 0.862 210 R HN 0.362 nan 8.270 nan 0.000 0.436 211 N N 1.322 119.987 118.700 -0.059 0.000 2.585 211 N HA -0.098 4.645 4.740 0.004 0.000 0.188 211 N C -0.197 175.287 175.510 -0.043 0.000 1.102 211 N CA 0.680 53.702 53.050 -0.047 0.000 0.920 211 N CB -0.007 38.452 38.487 -0.047 0.000 0.963 211 N HN 0.050 nan 8.380 nan 0.000 0.447 212 K N -0.931 119.441 120.400 -0.048 0.000 3.239 212 K HA -0.133 4.189 4.320 0.004 0.000 0.270 212 K C 0.803 177.381 176.600 -0.037 0.000 1.049 212 K CA 0.684 56.948 56.287 -0.039 0.000 0.769 212 K CB -2.018 30.464 32.500 -0.029 0.000 1.305 212 K HN 0.408 nan 8.250 nan 0.000 0.469 213 G N -0.343 108.430 108.800 -0.046 0.000 2.708 213 G HA2 -0.128 3.835 3.960 0.004 0.000 0.210 213 G HA3 -0.128 3.835 3.960 0.004 0.000 0.210 213 G C 0.881 175.769 174.900 -0.020 0.000 1.141 213 G CA 0.325 45.403 45.100 -0.037 0.000 0.788 213 G HN 0.551 nan 8.290 nan 0.000 0.531 214 c N 1.876 120.467 118.600 -0.016 0.000 3.479 214 c HA 0.395 4.967 4.570 0.004 0.000 0.546 214 c C 1.749 175.843 174.090 0.006 0.000 1.207 214 c CA -1.072 55.262 56.329 0.009 0.000 1.334 214 c CB -2.451 40.067 42.510 0.012 0.000 1.611 214 c HN 0.429 nan 8.230 nan 0.000 0.640 215 S N 0.000 115.699 115.700 -0.002 0.000 2.498 215 S HA 0.000 4.473 4.470 0.004 0.000 0.327 215 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 215 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517