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 3guy_1_C DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMATEFWX XXXXXXXXSS FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.818 176.870 -0.086 0.000 1.165 1 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 1 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 2 I N 5.620 126.128 120.570 -0.103 0.000 2.355 2 I HA 0.454 4.624 4.170 -0.001 0.000 0.288 2 I C -0.197 175.888 176.117 -0.054 0.000 0.999 2 I CA -0.749 60.440 61.300 -0.185 0.000 1.163 2 I CB 1.500 39.221 38.000 -0.464 0.000 1.316 2 I HN 0.295 nan 8.210 nan 0.000 0.454 3 V N 7.632 127.551 119.914 0.008 0.000 2.383 3 V HA 0.431 4.551 4.120 -0.001 0.000 0.275 3 V C 0.327 176.481 176.094 0.099 0.000 1.036 3 V CA -0.376 61.990 62.300 0.110 0.000 0.889 3 V CB 1.678 33.604 31.823 0.171 0.000 0.985 3 V HN 0.442 nan 8.190 nan 0.000 0.459 4 I N 4.851 125.479 120.570 0.096 0.000 2.410 4 I HA 0.392 4.562 4.170 -0.001 0.000 0.286 4 I C 0.489 176.655 176.117 0.080 0.000 1.009 4 I CA -0.311 61.041 61.300 0.086 0.000 1.111 4 I CB 2.174 40.218 38.000 0.074 0.000 1.262 4 I HN 0.699 nan 8.210 nan 0.000 0.443 5 T N 1.246 115.857 114.554 0.094 0.000 2.934 5 T HA 0.563 4.913 4.350 -0.001 0.000 0.283 5 T C 0.978 175.670 174.700 -0.014 0.000 1.005 5 T CA 0.119 62.256 62.100 0.061 0.000 1.041 5 T CB 1.672 70.623 68.868 0.137 0.000 1.042 5 T HN 1.042 nan 8.240 nan 0.000 0.505 6 G N 0.352 109.134 108.800 -0.030 0.000 2.221 6 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.265 6 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.265 6 G C 0.707 175.593 174.900 -0.022 0.000 1.041 6 G CA 0.059 45.132 45.100 -0.044 0.000 0.807 6 G HN 1.520 nan 8.290 nan 0.000 0.502 7 A N -0.518 122.293 122.820 -0.015 0.000 2.275 7 A HA 0.573 4.892 4.320 -0.001 0.000 0.212 7 A C 2.289 179.852 177.584 -0.036 0.000 1.201 7 A CA 1.647 53.675 52.037 -0.015 0.000 0.843 7 A CB -0.127 18.866 19.000 -0.012 0.000 0.873 7 A HN 0.770 nan 8.150 nan 0.000 0.492 8 S N 0.239 115.916 115.700 -0.039 0.000 2.399 8 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 8 S C 1.045 175.619 174.600 -0.043 0.000 1.022 8 S CA 1.071 59.241 58.200 -0.051 0.000 0.983 8 S CB -0.204 62.972 63.200 -0.039 0.000 0.803 8 S HN 0.926 nan 8.310 nan 0.000 0.480 9 S N -1.875 113.809 115.700 -0.027 0.000 2.672 9 S HA 0.692 5.161 4.470 -0.001 0.000 0.271 9 S C 0.199 174.794 174.600 -0.009 0.000 1.171 9 S CA -0.440 57.749 58.200 -0.019 0.000 0.817 9 S CB 0.861 64.053 63.200 -0.015 0.000 1.150 9 S HN 0.936 nan 8.310 nan 0.000 0.478 10 G N 0.698 109.495 108.800 -0.004 0.000 2.552 10 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.265 10 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.265 10 G C 0.501 175.406 174.900 0.008 0.000 1.234 10 G CA 0.332 45.434 45.100 0.003 0.000 0.944 10 G HN 1.510 nan 8.290 nan 0.000 0.568 11 L N 1.794 123.027 121.223 0.016 0.000 2.012 11 L HA 0.110 4.450 4.340 -0.001 0.000 0.210 11 L C 3.144 180.033 176.870 0.031 0.000 1.073 11 L CA 3.556 58.411 54.840 0.025 0.000 0.748 11 L CB -1.205 40.873 42.059 0.032 0.000 0.891 11 L HN 1.133 nan 8.230 nan 0.000 0.431 12 G N -1.747 107.068 108.800 0.025 0.000 2.422 12 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 12 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 12 G C 1.587 176.509 174.900 0.036 0.000 1.140 12 G CA 0.759 45.882 45.100 0.037 0.000 0.775 12 G HN 0.609 nan 8.290 nan 0.000 0.545 13 A N 0.741 123.568 122.820 0.012 0.000 1.873 13 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 13 A C 2.247 179.834 177.584 0.005 0.000 1.186 13 A CA 1.767 53.803 52.037 -0.001 0.000 0.616 13 A CB -0.254 18.735 19.000 -0.018 0.000 0.823 13 A HN 0.247 nan 8.150 nan 0.000 0.442 14 E N 0.236 120.438 120.200 0.004 0.000 2.106 14 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 14 E C 2.051 178.642 176.600 -0.015 0.000 0.984 14 E CA 0.789 57.184 56.400 -0.009 0.000 0.806 14 E CB -0.483 29.212 29.700 -0.008 0.000 0.750 14 E HN 0.669 nan 8.360 nan 0.000 0.458 15 L N 0.578 121.815 121.223 0.024 0.000 2.042 15 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 15 L C 2.550 179.494 176.870 0.125 0.000 1.076 15 L CA 1.258 56.131 54.840 0.055 0.000 0.749 15 L CB -0.589 41.572 42.059 0.171 0.000 0.893 15 L HN 0.067 nan 8.230 nan 0.000 0.432 16 A N 0.154 123.056 122.820 0.138 0.000 1.908 16 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 16 A C 2.315 179.953 177.584 0.089 0.000 1.181 16 A CA 1.795 53.924 52.037 0.154 0.000 0.627 16 A CB -0.375 18.669 19.000 0.075 0.000 0.818 16 A HN 0.351 nan 8.150 nan 0.000 0.445 17 K N -0.438 119.971 120.400 0.016 0.000 2.147 17 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 17 K C 1.816 178.368 176.600 -0.080 0.000 1.049 17 K CA 1.229 57.501 56.287 -0.025 0.000 0.936 17 K CB -0.339 32.138 32.500 -0.039 0.000 0.722 17 K HN 0.491 nan 8.250 nan 0.000 0.446 18 L N -0.514 120.602 121.223 -0.177 0.000 2.044 18 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 18 L C 2.234 178.877 176.870 -0.379 0.000 1.075 18 L CA 1.212 55.804 54.840 -0.412 0.000 0.747 18 L CB -0.556 41.047 42.059 -0.762 0.000 0.903 18 L HN 0.106 nan 8.230 nan 0.000 0.435 19 Y N 0.337 120.567 120.300 -0.116 0.000 2.181 19 Y HA -0.304 4.246 4.550 -0.001 0.000 0.288 19 Y C 2.432 178.339 175.900 0.012 0.000 1.146 19 Y CA 1.768 59.886 58.100 0.030 0.000 1.164 19 Y CB -0.566 37.945 38.460 0.085 0.000 0.982 19 Y HN 0.269 nan 8.280 nan 0.000 0.515 20 D N -0.361 120.123 120.400 0.141 0.000 2.104 20 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 20 D C 2.243 178.570 176.300 0.045 0.000 0.994 20 D CA 1.449 55.500 54.000 0.084 0.000 0.830 20 D CB -0.299 40.532 40.800 0.052 0.000 0.959 20 D HN 0.226 nan 8.370 nan 0.000 0.452 21 A N 0.303 123.125 122.820 0.003 0.000 1.986 21 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 21 A C 2.007 179.596 177.584 0.009 0.000 1.171 21 A CA 1.591 53.620 52.037 -0.013 0.000 0.640 21 A CB -0.675 18.292 19.000 -0.054 0.000 0.811 21 A HN 0.388 nan 8.150 nan 0.000 0.451 22 E N -1.412 118.806 120.200 0.030 0.000 2.511 22 E HA 0.219 4.568 4.350 -0.001 0.000 0.196 22 E C 0.960 177.606 176.600 0.075 0.000 1.066 22 E CA 0.238 56.678 56.400 0.067 0.000 0.871 22 E CB -0.275 29.503 29.700 0.129 0.000 0.863 22 E HN 0.773 nan 8.360 nan 0.000 0.520 23 G N 2.099 110.939 108.800 0.067 0.000 2.182 23 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 23 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 23 G C -0.186 174.758 174.900 0.074 0.000 1.042 23 G CA 0.109 45.245 45.100 0.060 0.000 0.775 23 G HN 0.139 nan 8.290 nan 0.000 0.501 24 K N 0.115 120.577 120.400 0.104 0.000 2.182 24 K HA 0.709 5.028 4.320 -0.001 0.000 0.262 24 K C 0.574 177.222 176.600 0.080 0.000 0.957 24 K CA -0.117 56.231 56.287 0.102 0.000 0.842 24 K CB 1.832 34.430 32.500 0.163 0.000 1.099 24 K HN 0.506 nan 8.250 nan 0.000 0.438 25 A N 2.112 124.962 122.820 0.051 0.000 2.454 25 A HA 0.217 4.537 4.320 -0.001 0.000 0.260 25 A C 0.166 177.776 177.584 0.043 0.000 1.106 25 A CA -0.113 51.952 52.037 0.048 0.000 0.780 25 A CB -0.248 18.775 19.000 0.038 0.000 1.044 25 A HN 0.722 nan 8.150 nan 0.000 0.498 26 T N 0.019 114.612 114.554 0.065 0.000 2.885 26 T HA 0.590 4.940 4.350 -0.001 0.000 0.285 26 T C -0.914 173.865 174.700 0.132 0.000 1.019 26 T CA -0.472 61.670 62.100 0.069 0.000 1.010 26 T CB 1.231 70.136 68.868 0.062 0.000 1.022 26 T HN 0.562 nan 8.240 nan 0.000 0.466 27 Y N 2.085 122.383 120.300 -0.004 0.000 2.338 27 Y HA 0.635 5.184 4.550 -0.001 0.000 0.333 27 Y C -1.360 174.546 175.900 0.010 0.000 0.968 27 Y CA -1.327 56.775 58.100 0.003 0.000 1.123 27 Y CB 1.114 39.558 38.460 -0.026 0.000 1.165 27 Y HN 0.723 nan 8.280 nan 0.000 0.452 28 L N 5.404 126.444 121.223 -0.304 0.000 2.334 28 L HA 0.696 5.036 4.340 -0.001 0.000 0.276 28 L C -0.133 176.630 176.870 -0.179 0.000 1.014 28 L CA -0.823 53.931 54.840 -0.142 0.000 0.815 28 L CB 2.064 44.071 42.059 -0.086 0.000 1.268 28 L HN 0.585 nan 8.230 nan 0.000 0.428 29 T N 0.760 115.282 114.554 -0.053 0.000 2.903 29 T HA 0.868 5.217 4.350 -0.001 0.000 0.299 29 T C -0.518 174.178 174.700 -0.007 0.000 1.093 29 T CA -0.190 61.896 62.100 -0.024 0.000 1.002 29 T CB 2.053 70.927 68.868 0.011 0.000 1.127 29 T HN 0.925 nan 8.240 nan 0.000 0.488 30 G N 1.552 110.352 108.800 -0.001 0.000 2.495 30 G HA2 0.358 4.318 3.960 -0.001 0.000 0.294 30 G HA3 0.358 4.318 3.960 -0.001 0.000 0.294 30 G C -0.056 174.847 174.900 0.005 0.000 1.397 30 G CA -0.625 44.473 45.100 -0.003 0.000 0.790 30 G HN 0.640 nan 8.290 nan 0.000 0.486 31 R N -0.784 119.718 120.500 0.003 0.000 2.161 31 R HA 0.171 4.511 4.340 -0.001 0.000 0.213 31 R C 1.086 177.389 176.300 0.006 0.000 1.055 31 R CA 1.043 57.147 56.100 0.006 0.000 0.996 31 R CB 0.116 30.419 30.300 0.005 0.000 0.901 31 R HN 0.345 nan 8.270 nan 0.000 0.456 32 S N 0.397 116.096 115.700 -0.001 0.000 2.448 32 S HA 0.064 4.533 4.470 -0.001 0.000 0.320 32 S C 0.725 175.326 174.600 0.002 0.000 1.071 32 S CA -0.593 57.605 58.200 -0.002 0.000 1.113 32 S CB 1.524 64.716 63.200 -0.013 0.000 0.972 32 S HN 0.260 nan 8.310 nan 0.000 0.465 33 E N 3.664 123.883 120.200 0.032 0.000 2.097 33 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 33 E C 1.822 178.441 176.600 0.031 0.000 1.000 33 E CA 1.663 58.113 56.400 0.084 0.000 0.804 33 E CB -0.243 29.523 29.700 0.110 0.000 0.740 33 E HN 0.720 nan 8.360 nan 0.000 0.454 34 S N -0.136 115.567 115.700 0.004 0.000 2.359 34 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 34 S C 1.766 176.318 174.600 -0.079 0.000 1.035 34 S CA 1.759 59.943 58.200 -0.026 0.000 1.018 34 S CB -0.096 63.096 63.200 -0.014 0.000 0.876 34 S HN 0.230 nan 8.310 nan 0.000 0.448 35 K N 0.394 120.748 120.400 -0.076 0.000 2.103 35 K HA 0.100 4.420 4.320 -0.001 0.000 0.204 35 K C 2.094 178.596 176.600 -0.163 0.000 1.052 35 K CA 1.024 57.254 56.287 -0.095 0.000 0.945 35 K CB -0.269 32.194 32.500 -0.062 0.000 0.722 35 K HN 0.338 nan 8.250 nan 0.000 0.443 36 L N 0.830 121.927 121.223 -0.209 0.000 2.012 36 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 36 L C 2.705 179.154 176.870 -0.703 0.000 1.073 36 L CA 1.436 56.055 54.840 -0.368 0.000 0.748 36 L CB -0.660 41.231 42.059 -0.281 0.000 0.891 36 L HN 0.255 nan 8.230 nan 0.000 0.431 37 S N -0.811 114.433 115.700 -0.759 0.000 2.370 37 S HA -0.227 4.243 4.470 -0.001 0.000 0.226 37 S C 1.997 176.397 174.600 -0.333 0.000 1.033 37 S CA 2.125 59.922 58.200 -0.673 0.000 1.011 37 S CB -0.424 62.621 63.200 -0.258 0.000 0.852 37 S HN 0.432 nan 8.310 nan 0.000 0.457 38 T N 1.716 116.138 114.554 -0.220 0.000 2.788 38 T HA -0.032 4.318 4.350 -0.001 0.000 0.268 38 T C 1.846 176.468 174.700 -0.130 0.000 1.044 38 T CA 1.453 63.472 62.100 -0.135 0.000 1.139 38 T CB -0.500 68.312 68.868 -0.094 0.000 0.867 38 T HN 0.310 nan 8.240 nan 0.000 0.454 39 V N 1.647 121.464 119.914 -0.161 0.000 2.261 39 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 39 V C 2.782 178.801 176.094 -0.126 0.000 1.047 39 V CA 2.041 64.265 62.300 -0.127 0.000 1.015 39 V CB -1.236 30.512 31.823 -0.125 0.000 0.642 39 V HN 0.502 nan 8.190 nan 0.000 0.446 40 T N 0.430 114.866 114.554 -0.197 0.000 2.803 40 T HA -0.185 4.165 4.350 -0.001 0.000 0.269 40 T C 1.728 176.386 174.700 -0.069 0.000 1.052 40 T CA 1.499 63.517 62.100 -0.136 0.000 1.136 40 T CB -0.443 68.300 68.868 -0.208 0.000 0.864 40 T HN 0.424 nan 8.240 nan 0.000 0.467 41 N N 0.763 119.415 118.700 -0.081 0.000 2.364 41 N HA -0.054 4.685 4.740 -0.001 0.000 0.183 41 N C 1.647 177.139 175.510 -0.030 0.000 1.022 41 N CA 0.628 53.653 53.050 -0.042 0.000 0.883 41 N CB -0.635 37.826 38.487 -0.044 0.000 0.965 41 N HN 0.469 nan 8.380 nan 0.000 0.438 42 C N 0.301 119.579 119.300 -0.038 0.000 2.500 42 C HA 0.210 4.669 4.460 -0.001 0.000 0.273 42 C C 1.093 176.073 174.990 -0.016 0.000 1.428 42 C CA -0.459 58.544 59.018 -0.026 0.000 1.766 42 C CB -1.125 26.596 27.740 -0.031 0.000 1.817 42 C HN 0.226 nan 8.230 nan 0.000 0.543 43 L N 0.901 122.117 121.223 -0.011 0.000 2.331 43 L HA 0.361 4.700 4.340 -0.001 0.000 0.275 43 L C 1.023 177.901 176.870 0.013 0.000 1.022 43 L CA 0.105 54.947 54.840 0.004 0.000 0.812 43 L CB 1.527 43.592 42.059 0.009 0.000 1.257 43 L HN 0.103 nan 8.230 nan 0.000 0.435 44 S N -0.859 114.852 115.700 0.019 0.000 2.540 44 S HA 0.141 4.611 4.470 -0.001 0.000 0.222 44 S C 0.592 175.209 174.600 0.029 0.000 1.008 44 S CA -0.384 57.829 58.200 0.021 0.000 0.939 44 S CB 0.150 63.359 63.200 0.016 0.000 0.865 44 S HN 0.723 nan 8.310 nan 0.000 0.499 45 N N 2.136 120.857 118.700 0.036 0.000 2.197 45 N HA 0.141 4.880 4.740 -0.001 0.000 0.228 45 N C -0.601 174.940 175.510 0.051 0.000 1.212 45 N CA -0.164 52.912 53.050 0.042 0.000 0.883 45 N CB 0.217 38.731 38.487 0.046 0.000 1.107 45 N HN 0.470 nan 8.380 nan 0.000 0.519 46 N N 1.789 120.520 118.700 0.053 0.000 2.458 46 N HA -0.030 4.710 4.740 -0.001 0.000 0.258 46 N C 0.843 176.397 175.510 0.073 0.000 1.219 46 N CA 0.342 53.430 53.050 0.064 0.000 0.902 46 N CB 1.233 39.759 38.487 0.065 0.000 1.076 46 N HN -0.076 nan 8.380 nan 0.000 0.455 47 V N 0.517 120.489 119.914 0.095 0.000 3.043 47 V HA 0.586 4.706 4.120 -0.001 0.000 0.357 47 V C 0.583 176.776 176.094 0.165 0.000 1.372 47 V CA 0.285 62.654 62.300 0.114 0.000 1.214 47 V CB -0.471 31.419 31.823 0.112 0.000 1.224 47 V HN 0.861 nan 8.190 nan 0.000 0.507 48 G N 0.288 109.132 108.800 0.075 0.000 2.340 48 G HA2 0.336 4.295 3.960 -0.001 0.000 0.527 48 G HA3 0.336 4.295 3.960 -0.001 0.000 0.527 48 G C -1.317 173.347 174.900 -0.394 0.000 1.381 48 G CA -0.260 44.785 45.100 -0.092 0.000 1.001 48 G HN 1.621 nan 8.290 nan 0.000 0.626 49 Y N -1.591 118.410 120.300 -0.499 0.000 2.597 49 Y HA 0.929 5.478 4.550 -0.001 0.000 0.340 49 Y C -0.546 175.133 175.900 -0.368 0.000 1.097 49 Y CA -1.513 56.264 58.100 -0.539 0.000 1.037 49 Y CB 1.895 40.186 38.460 -0.281 0.000 1.305 49 Y HN 0.860 nan 8.280 nan 0.000 0.463 50 R N 1.976 122.393 120.500 -0.138 0.000 2.560 50 R HA 0.715 5.055 4.340 -0.001 0.000 0.267 50 R C -1.670 174.637 176.300 0.012 0.000 1.150 50 R CA -0.587 55.479 56.100 -0.057 0.000 0.997 50 R CB 1.723 32.014 30.300 -0.016 0.000 1.250 50 R HN 1.211 nan 8.270 nan 0.000 0.433 51 A N 4.422 127.263 122.820 0.035 0.000 2.450 51 A HA 0.525 4.845 4.320 -0.001 0.000 0.255 51 A C -0.427 177.168 177.584 0.019 0.000 1.096 51 A CA -0.099 51.956 52.037 0.029 0.000 0.778 51 A CB 0.399 19.419 19.000 0.032 0.000 1.031 51 A HN 0.603 nan 8.150 nan 0.000 0.494 52 R N 1.697 122.209 120.500 0.020 0.000 2.651 52 R HA 0.289 4.629 4.340 -0.001 0.000 0.278 52 R C -1.836 174.480 176.300 0.027 0.000 1.010 52 R CA -0.782 55.331 56.100 0.022 0.000 0.896 52 R CB 1.969 32.285 30.300 0.027 0.000 1.211 52 R HN 0.798 nan 8.270 nan 0.000 0.456 53 D N 3.205 123.619 120.400 0.024 0.000 2.428 53 D HA 0.167 4.806 4.640 -0.001 0.000 0.221 53 D C 1.037 177.365 176.300 0.046 0.000 1.123 53 D CA -0.277 53.740 54.000 0.029 0.000 0.869 53 D CB 0.847 41.657 40.800 0.016 0.000 1.032 53 D HN 0.451 nan 8.370 nan 0.000 0.506 54 L N 2.774 124.040 121.223 0.072 0.000 2.456 54 L HA -0.050 4.289 4.340 -0.001 0.000 0.224 54 L C 2.251 179.181 176.870 0.099 0.000 1.148 54 L CA 0.584 55.489 54.840 0.108 0.000 0.825 54 L CB -0.223 41.936 42.059 0.166 0.000 0.937 54 L HN 0.401 nan 8.230 nan 0.000 0.450 55 A N -0.782 122.082 122.820 0.074 0.000 2.121 55 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 55 A C 1.537 179.162 177.584 0.067 0.000 1.154 55 A CA 0.880 52.956 52.037 0.065 0.000 0.679 55 A CB -0.214 18.811 19.000 0.043 0.000 0.795 55 A HN 0.309 nan 8.150 nan 0.000 0.458 56 S N -0.437 115.291 115.700 0.047 0.000 2.422 56 S HA 0.348 4.817 4.470 -0.001 0.000 0.298 56 S C 1.024 175.629 174.600 0.009 0.000 1.118 56 S CA -0.019 58.185 58.200 0.006 0.000 1.083 56 S CB 0.234 63.412 63.200 -0.037 0.000 0.971 56 S HN 0.676 nan 8.310 nan 0.000 0.478 57 H N 3.878 122.965 119.070 0.028 0.000 2.423 57 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 57 H C 1.681 177.030 175.328 0.034 0.000 1.075 57 H CA 1.606 57.672 56.048 0.030 0.000 1.342 57 H CB -0.184 29.587 29.762 0.014 0.000 1.395 57 H HN 0.679 nan 8.280 nan 0.000 0.530 58 Q N 0.660 120.141 119.800 -0.531 0.000 2.124 58 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 58 Q C 2.090 178.042 176.000 -0.081 0.000 0.977 58 Q CA 1.592 57.243 55.803 -0.252 0.000 0.850 58 Q CB -0.039 28.527 28.738 -0.286 0.000 0.901 58 Q HN 0.718 nan 8.270 nan 0.000 0.429 59 E N 0.062 120.223 120.200 -0.065 0.000 2.110 59 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 59 E C 2.127 178.748 176.600 0.035 0.000 0.988 59 E CA 1.099 57.492 56.400 -0.011 0.000 0.804 59 E CB 0.104 29.800 29.700 -0.006 0.000 0.745 59 E HN 0.153 nan 8.360 nan 0.000 0.458 60 V N 1.724 121.685 119.914 0.079 0.000 2.307 60 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 60 V C 2.463 178.699 176.094 0.237 0.000 1.045 60 V CA 1.604 64.009 62.300 0.175 0.000 1.024 60 V CB -0.458 31.489 31.823 0.207 0.000 0.651 60 V HN 0.254 nan 8.190 nan 0.000 0.449 61 E N 0.167 120.463 120.200 0.159 0.000 2.070 61 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 61 E C 2.247 178.915 176.600 0.112 0.000 1.004 61 E CA 1.723 58.204 56.400 0.135 0.000 0.805 61 E CB -0.104 29.645 29.700 0.083 0.000 0.744 61 E HN 0.583 nan 8.360 nan 0.000 0.451 62 Q N 0.138 119.974 119.800 0.059 0.000 2.123 62 Q HA -0.109 4.230 4.340 -0.001 0.000 0.199 62 Q C 2.405 178.404 176.000 -0.001 0.000 0.966 62 Q CA 0.538 56.356 55.803 0.025 0.000 0.845 62 Q CB -0.455 28.285 28.738 0.004 0.000 0.907 62 Q HN 0.268 nan 8.270 nan 0.000 0.439 63 L N 0.163 121.370 121.223 -0.026 0.000 2.021 63 L HA -0.199 4.141 4.340 -0.001 0.000 0.215 63 L C 1.903 178.592 176.870 -0.302 0.000 1.074 63 L CA 1.913 56.652 54.840 -0.167 0.000 0.760 63 L CB -0.661 41.239 42.059 -0.264 0.000 0.889 63 L HN 0.037 nan 8.230 nan 0.000 0.433 64 F N -0.718 119.241 119.950 0.015 0.000 2.335 64 F HA 0.006 4.533 4.527 -0.000 0.000 0.296 64 F C 2.449 178.243 175.800 -0.009 0.000 1.091 64 F CA 0.926 58.936 58.000 0.017 0.000 1.399 64 F CB -0.541 38.491 39.000 0.052 0.000 1.067 64 F HN 0.136 nan 8.300 nan 0.000 0.520 65 E N 0.538 120.808 120.200 0.117 0.000 2.097 65 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 65 E C 1.711 178.315 176.600 0.006 0.000 1.000 65 E CA 1.417 57.847 56.400 0.050 0.000 0.804 65 E CB -0.217 29.501 29.700 0.030 0.000 0.740 65 E HN 0.201 nan 8.360 nan 0.000 0.454 66 Q N -0.124 119.653 119.800 -0.039 0.000 2.415 66 Q HA 0.159 4.498 4.340 -0.001 0.000 0.206 66 Q C 0.096 176.015 176.000 -0.135 0.000 0.946 66 Q CA 0.096 55.857 55.803 -0.070 0.000 0.951 66 Q CB -0.144 28.556 28.738 -0.063 0.000 1.026 66 Q HN 0.331 nan 8.270 nan 0.000 0.510 67 L N 1.466 122.602 121.223 -0.146 0.000 2.397 67 L HA 0.090 4.430 4.340 -0.001 0.000 0.271 67 L C 0.868 177.684 176.870 -0.090 0.000 1.148 67 L CA -0.297 54.422 54.840 -0.202 0.000 0.825 67 L CB 0.673 42.633 42.059 -0.165 0.000 1.117 67 L HN -0.059 nan 8.230 nan 0.000 0.456 68 D N 0.188 120.530 120.400 -0.096 0.000 2.347 68 D HA 0.003 4.643 4.640 -0.001 0.000 0.213 68 D C 0.671 176.953 176.300 -0.029 0.000 0.985 68 D CA 0.534 54.507 54.000 -0.047 0.000 0.879 68 D CB 0.449 41.226 40.800 -0.039 0.000 0.919 68 D HN 0.592 nan 8.370 nan 0.000 0.526 69 S N -0.994 114.683 115.700 -0.038 0.000 2.752 69 S HA 0.478 4.947 4.470 -0.001 0.000 0.284 69 S C -0.783 173.789 174.600 -0.047 0.000 1.189 69 S CA -0.965 57.217 58.200 -0.029 0.000 0.835 69 S CB 1.196 64.374 63.200 -0.036 0.000 1.192 69 S HN -0.053 nan 8.310 nan 0.000 0.506 70 I N 2.861 123.382 120.570 -0.081 0.000 2.337 70 I HA 0.331 4.501 4.170 -0.001 0.000 0.291 70 I C -2.041 173.921 176.117 -0.257 0.000 1.046 70 I CA -1.952 59.219 61.300 -0.215 0.000 1.324 70 I CB 0.838 38.737 38.000 -0.170 0.000 1.409 70 I HN 0.502 nan 8.210 nan 0.000 0.494 71 P HA 0.079 nan 4.420 nan 0.000 0.272 71 P C 0.378 177.547 177.300 -0.219 0.000 1.223 71 P CA -0.272 62.699 63.100 -0.214 0.000 0.784 71 P CB 1.013 32.623 31.700 -0.150 0.000 0.923 72 S N 0.252 115.865 115.700 -0.144 0.000 2.441 72 S HA 0.072 4.542 4.470 -0.001 0.000 0.224 72 S C 0.658 175.193 174.600 -0.109 0.000 1.043 72 S CA 0.472 58.599 58.200 -0.121 0.000 0.948 72 S CB -0.438 62.711 63.200 -0.085 0.000 0.810 72 S HN 0.502 nan 8.310 nan 0.000 0.504 73 T N 2.060 116.545 114.554 -0.115 0.000 2.861 73 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 73 T C -1.209 173.452 174.700 -0.065 0.000 1.003 73 T CA -0.539 61.505 62.100 -0.094 0.000 0.977 73 T CB 2.056 70.844 68.868 -0.133 0.000 0.996 73 T HN 0.073 nan 8.240 nan 0.000 0.448 74 V N 3.454 123.367 119.914 -0.001 0.000 2.409 74 V HA 0.431 4.551 4.120 -0.001 0.000 0.291 74 V C -0.247 175.906 176.094 0.099 0.000 1.020 74 V CA -0.794 61.554 62.300 0.080 0.000 0.848 74 V CB 1.740 33.656 31.823 0.155 0.000 0.990 74 V HN 0.721 nan 8.190 nan 0.000 0.430 75 V N 4.417 124.397 119.914 0.111 0.000 2.318 75 V HA 0.274 4.394 4.120 -0.001 0.000 0.271 75 V C -0.186 176.013 176.094 0.175 0.000 1.030 75 V CA -0.573 61.808 62.300 0.135 0.000 0.844 75 V CB 0.834 32.740 31.823 0.138 0.000 1.015 75 V HN 0.916 nan 8.190 nan 0.000 0.460 76 H N 3.896 123.015 119.070 0.081 0.000 2.820 76 H HA 0.352 4.907 4.556 -0.001 0.000 0.278 76 H C 0.972 176.336 175.328 0.060 0.000 1.142 76 H CA 0.235 56.330 56.048 0.079 0.000 1.346 76 H CB 1.066 30.871 29.762 0.072 0.000 1.438 76 H HN 0.660 nan 8.280 nan 0.000 0.473 77 S N 3.087 118.648 115.700 -0.233 0.000 2.650 77 S HA 0.404 4.874 4.470 -0.001 0.000 0.240 77 S C 0.721 175.172 174.600 -0.248 0.000 1.007 77 S CA -0.163 57.928 58.200 -0.182 0.000 0.984 77 S CB 0.116 63.289 63.200 -0.045 0.000 0.910 77 S HN 0.659 nan 8.310 nan 0.000 0.509 78 A N 0.756 123.299 122.820 -0.463 0.000 2.462 78 A HA 0.718 5.037 4.320 -0.001 0.000 0.243 78 A C 0.816 178.303 177.584 -0.161 0.000 1.076 78 A CA 0.355 52.234 52.037 -0.264 0.000 0.773 78 A CB -0.301 18.576 19.000 -0.206 0.000 1.010 78 A HN 1.437 nan 8.150 nan 0.000 0.493 79 G N -0.409 108.370 108.800 -0.036 0.000 2.325 79 G HA2 0.628 4.588 3.960 -0.001 0.000 0.297 79 G HA3 0.628 4.588 3.960 -0.001 0.000 0.297 79 G C -0.811 174.124 174.900 0.058 0.000 1.448 79 G CA 0.155 45.275 45.100 0.033 0.000 0.838 79 G HN 2.102 nan 8.290 nan 0.000 0.579 80 S N -1.351 114.409 115.700 0.101 0.000 2.570 80 S HA 0.868 5.338 4.470 -0.001 0.000 0.270 80 S C -0.047 174.629 174.600 0.127 0.000 1.149 80 S CA -0.040 58.210 58.200 0.083 0.000 0.837 80 S CB 1.602 64.819 63.200 0.028 0.000 1.124 80 S HN 2.126 nan 8.310 nan 0.000 0.465 81 G N 0.116 108.905 108.800 -0.018 0.000 2.389 81 G HA2 0.633 4.593 3.960 -0.001 0.000 0.317 81 G HA3 0.633 4.593 3.960 -0.001 0.000 0.317 81 G C -1.746 172.830 174.900 -0.540 0.000 1.137 81 G CA -0.673 44.176 45.100 -0.419 0.000 0.870 81 G HN 0.911 nan 8.290 nan 0.000 0.496 82 Y N 0.777 120.324 120.300 -1.255 0.000 2.519 82 Y HA 0.694 5.244 4.550 -0.001 0.000 0.336 82 Y C -1.793 173.278 175.900 -1.383 0.000 1.089 82 Y CA -1.650 55.845 58.100 -1.007 0.000 1.025 82 Y CB 1.736 39.911 38.460 -0.475 0.000 1.318 82 Y HN 0.506 nan 8.280 nan 0.000 0.452 83 F N 2.106 121.373 119.950 -1.139 0.000 2.685 83 F HA 0.882 5.409 4.527 -0.001 0.000 0.315 83 F C 0.341 175.398 175.800 -1.239 0.000 1.126 83 F CA -0.680 56.708 58.000 -1.020 0.000 0.950 83 F CB 2.239 40.638 39.000 -1.002 0.000 1.360 83 F HN 0.747 nan 8.300 nan 0.000 0.469 84 G N 0.438 108.964 108.800 -0.457 0.000 2.335 84 G HA2 0.187 4.147 3.960 -0.001 0.000 0.592 84 G HA3 0.187 4.147 3.960 -0.001 0.000 0.592 84 G C -1.665 173.217 174.900 -0.029 0.000 1.442 84 G CA -1.382 43.615 45.100 -0.172 0.000 0.976 84 G HN 0.734 nan 8.290 nan 0.000 0.652 85 L N 0.936 122.192 121.223 0.054 0.000 2.506 85 L HA 0.083 4.423 4.340 -0.001 0.000 0.281 85 L C 2.193 179.073 176.870 0.017 0.000 1.228 85 L CA -0.535 54.332 54.840 0.044 0.000 0.850 85 L CB 0.351 42.443 42.059 0.055 0.000 1.110 85 L HN 0.675 nan 8.230 nan 0.000 0.496 86 L N 2.715 123.947 121.223 0.016 0.000 2.042 86 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 86 L C 2.375 179.257 176.870 0.021 0.000 1.076 86 L CA 1.822 56.670 54.840 0.013 0.000 0.749 86 L CB -0.468 41.596 42.059 0.009 0.000 0.893 86 L HN 0.711 nan 8.230 nan 0.000 0.432 87 Q N -0.373 119.440 119.800 0.022 0.000 2.181 87 Q HA -0.184 4.155 4.340 -0.001 0.000 0.205 87 Q C 1.892 177.911 176.000 0.032 0.000 0.980 87 Q CA 1.726 57.544 55.803 0.025 0.000 0.862 87 Q CB -0.543 28.209 28.738 0.024 0.000 0.905 87 Q HN 0.497 nan 8.270 nan 0.000 0.429 88 E N 0.738 120.958 120.200 0.034 0.000 2.427 88 E HA -0.011 4.338 4.350 -0.001 0.000 0.196 88 E C 0.016 176.643 176.600 0.044 0.000 1.028 88 E CA 0.299 56.723 56.400 0.041 0.000 0.864 88 E CB 0.065 29.795 29.700 0.049 0.000 0.813 88 E HN 0.570 nan 8.360 nan 0.000 0.514 89 Q N 1.232 121.060 119.800 0.048 0.000 2.327 89 Q HA 0.084 4.424 4.340 -0.001 0.000 0.254 89 Q C -0.326 175.762 176.000 0.147 0.000 0.952 89 Q CA -0.223 55.657 55.803 0.129 0.000 0.884 89 Q CB 0.818 29.645 28.738 0.147 0.000 1.224 89 Q HN -0.082 nan 8.270 nan 0.000 0.422 90 D N 2.997 123.521 120.400 0.207 0.000 2.295 90 D HA 0.128 4.768 4.640 -0.001 0.000 0.248 90 D C -1.943 174.345 176.300 -0.020 0.000 1.154 90 D CA -2.180 51.860 54.000 0.066 0.000 0.857 90 D CB 1.382 42.207 40.800 0.041 0.000 1.117 90 D HN 0.139 nan 8.370 nan 0.000 0.468 91 P HA -0.160 nan 4.420 nan 0.000 0.216 91 P C 0.739 177.990 177.300 -0.082 0.000 1.153 91 P CA 1.311 64.387 63.100 -0.039 0.000 0.858 91 P CB 0.244 31.931 31.700 -0.022 0.000 0.789 92 E N -0.701 119.444 120.200 -0.091 0.000 2.077 92 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 92 E C 2.166 178.651 176.600 -0.190 0.000 0.989 92 E CA 0.868 57.202 56.400 -0.111 0.000 0.800 92 E CB -0.407 29.241 29.700 -0.086 0.000 0.746 92 E HN 0.303 nan 8.360 nan 0.000 0.452 93 Q N 0.183 119.796 119.800 -0.313 0.000 2.167 93 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 93 Q C 2.246 177.901 176.000 -0.575 0.000 0.970 93 Q CA 0.923 56.367 55.803 -0.598 0.000 0.855 93 Q CB -0.030 27.985 28.738 -1.205 0.000 0.911 93 Q HN 0.424 nan 8.270 nan 0.000 0.438 94 I N 0.524 120.883 120.570 -0.351 0.000 2.286 94 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 94 I C 2.548 178.592 176.117 -0.123 0.000 1.104 94 I CA 0.959 62.158 61.300 -0.169 0.000 1.397 94 I CB -0.138 37.830 38.000 -0.053 0.000 1.072 94 I HN 0.153 nan 8.210 nan 0.000 0.417 95 Q N 0.904 120.635 119.800 -0.115 0.000 2.096 95 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 95 Q C 2.038 177.989 176.000 -0.083 0.000 0.982 95 Q CA 2.504 58.259 55.803 -0.079 0.000 0.850 95 Q CB -0.465 28.235 28.738 -0.064 0.000 0.901 95 Q HN 0.388 nan 8.270 nan 0.000 0.422 96 T N 0.995 115.475 114.554 -0.123 0.000 2.708 96 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 96 T C 1.627 176.276 174.700 -0.085 0.000 1.037 96 T CA 1.221 63.257 62.100 -0.107 0.000 1.146 96 T CB -0.454 68.325 68.868 -0.148 0.000 0.865 96 T HN 0.286 nan 8.240 nan 0.000 0.435 97 L N 0.970 122.124 121.223 -0.114 0.000 2.013 97 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 97 L C 2.187 179.048 176.870 -0.015 0.000 1.073 97 L CA 1.619 56.427 54.840 -0.054 0.000 0.753 97 L CB -0.568 41.461 42.059 -0.049 0.000 0.890 97 L HN 0.289 nan 8.230 nan 0.000 0.432 98 I N -0.756 119.801 120.570 -0.023 0.000 2.142 98 I HA -0.316 3.853 4.170 -0.001 0.000 0.240 98 I C 2.418 178.538 176.117 0.006 0.000 1.078 98 I CA 1.597 62.894 61.300 -0.006 0.000 1.343 98 I CB -0.436 37.558 38.000 -0.011 0.000 1.046 98 I HN 0.339 nan 8.210 nan 0.000 0.405 99 E N 0.921 121.119 120.200 -0.002 0.000 2.049 99 E HA -0.247 4.102 4.350 -0.001 0.000 0.198 99 E C 1.878 178.496 176.600 0.029 0.000 1.007 99 E CA 1.662 58.069 56.400 0.012 0.000 0.809 99 E CB -0.161 29.539 29.700 -0.000 0.000 0.749 99 E HN 0.445 nan 8.360 nan 0.000 0.450 100 N N 0.223 118.936 118.700 0.022 0.000 2.331 100 N HA -0.057 4.683 4.740 -0.001 0.000 0.180 100 N C 1.149 176.699 175.510 0.067 0.000 1.019 100 N CA 0.768 53.841 53.050 0.039 0.000 0.881 100 N CB -0.042 38.459 38.487 0.023 0.000 0.972 100 N HN 0.219 nan 8.380 nan 0.000 0.435 101 N N -0.280 118.457 118.700 0.061 0.000 2.591 101 N HA 0.031 4.770 4.740 -0.001 0.000 0.200 101 N C 1.526 177.086 175.510 0.084 0.000 1.040 101 N CA 0.119 53.214 53.050 0.074 0.000 0.911 101 N CB 0.011 38.519 38.487 0.035 0.000 1.259 101 N HN 0.060 nan 8.380 nan 0.000 0.438 102 L N 1.372 122.625 121.223 0.051 0.000 2.145 102 L HA 0.212 4.552 4.340 -0.001 0.000 0.201 102 L C 2.104 178.998 176.870 0.040 0.000 1.075 102 L CA 1.548 56.413 54.840 0.042 0.000 0.773 102 L CB -0.707 41.369 42.059 0.028 0.000 0.936 102 L HN -0.074 nan 8.230 nan 0.000 0.451 103 S N -0.443 115.282 115.700 0.042 0.000 2.383 103 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 103 S C 2.088 176.721 174.600 0.055 0.000 1.026 103 S CA 1.367 59.592 58.200 0.042 0.000 0.981 103 S CB -0.457 62.768 63.200 0.043 0.000 0.818 103 S HN 0.766 nan 8.310 nan 0.000 0.472 104 S N 2.298 118.050 115.700 0.086 0.000 2.368 104 S HA 0.018 4.488 4.470 -0.001 0.000 0.224 104 S C 2.056 176.691 174.600 0.057 0.000 1.029 104 S CA 0.940 59.219 58.200 0.132 0.000 0.988 104 S CB -0.587 62.740 63.200 0.212 0.000 0.838 104 S HN 0.476 nan 8.310 nan 0.000 0.462 105 A N 1.813 124.652 122.820 0.032 0.000 1.898 105 A HA 0.147 4.467 4.320 -0.001 0.000 0.216 105 A C 2.256 179.746 177.584 -0.157 0.000 1.181 105 A CA 1.340 53.266 52.037 -0.185 0.000 0.620 105 A CB -0.806 18.188 19.000 -0.010 0.000 0.819 105 A HN 0.587 nan 8.150 nan 0.000 0.442 106 I N 0.039 120.575 120.570 -0.057 0.000 2.179 106 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 106 I C 2.172 178.260 176.117 -0.048 0.000 1.088 106 I CA 1.210 62.482 61.300 -0.046 0.000 1.357 106 I CB -0.420 37.568 38.000 -0.020 0.000 1.051 106 I HN 0.319 nan 8.210 nan 0.000 0.409 107 N N 0.508 119.200 118.700 -0.013 0.000 2.084 107 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 107 N C 1.933 177.447 175.510 0.006 0.000 1.030 107 N CA 1.180 54.244 53.050 0.024 0.000 0.849 107 N CB -0.523 38.017 38.487 0.090 0.000 1.012 107 N HN 0.153 nan 8.380 nan 0.000 0.423 108 V N 1.501 121.401 119.914 -0.023 0.000 2.295 108 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 108 V C 2.396 178.416 176.094 -0.124 0.000 1.049 108 V CA 1.126 63.413 62.300 -0.023 0.000 1.024 108 V CB -0.536 31.238 31.823 -0.082 0.000 0.648 108 V HN 0.172 nan 8.190 nan 0.000 0.447 109 L N 0.318 121.447 121.223 -0.157 0.000 2.046 109 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 109 L C 2.606 179.404 176.870 -0.121 0.000 1.077 109 L CA 2.173 56.933 54.840 -0.134 0.000 0.747 109 L CB -0.835 41.156 42.059 -0.112 0.000 0.896 109 L HN 0.258 nan 8.230 nan 0.000 0.432 110 R N -0.640 119.799 120.500 -0.101 0.000 2.096 110 R HA -0.261 4.079 4.340 -0.001 0.000 0.240 110 R C 2.249 178.470 176.300 -0.133 0.000 1.139 110 R CA 1.947 57.989 56.100 -0.096 0.000 0.952 110 R CB -0.290 29.966 30.300 -0.073 0.000 0.854 110 R HN 0.407 nan 8.270 nan 0.000 0.436 111 E N 0.484 120.595 120.200 -0.149 0.000 2.110 111 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 111 E C 1.998 178.358 176.600 -0.399 0.000 0.988 111 E CA 1.296 57.563 56.400 -0.222 0.000 0.804 111 E CB -0.190 29.422 29.700 -0.148 0.000 0.745 111 E HN 0.433 nan 8.360 nan 0.000 0.458 112 L N -0.663 120.320 121.223 -0.400 0.000 2.017 112 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 112 L C 2.418 179.167 176.870 -0.203 0.000 1.073 112 L CA 1.022 55.667 54.840 -0.324 0.000 0.745 112 L CB -0.550 41.393 42.059 -0.193 0.000 0.894 112 L HN 0.084 nan 8.230 nan 0.000 0.432 113 V N 0.019 119.841 119.914 -0.154 0.000 2.343 113 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 113 V C 2.570 178.579 176.094 -0.142 0.000 1.051 113 V CA 1.960 64.193 62.300 -0.111 0.000 1.036 113 V CB -0.514 31.259 31.823 -0.084 0.000 0.654 113 V HN 0.407 nan 8.190 nan 0.000 0.451 114 K N -0.156 120.137 120.400 -0.179 0.000 2.044 114 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 114 K C 2.353 178.811 176.600 -0.237 0.000 1.049 114 K CA 1.804 57.984 56.287 -0.179 0.000 0.927 114 K CB -0.100 32.299 32.500 -0.169 0.000 0.713 114 K HN 0.386 nan 8.250 nan 0.000 0.443 115 R N -1.700 118.546 120.500 -0.423 0.000 2.112 115 R HA -0.008 4.331 4.340 -0.001 0.000 0.216 115 R C 0.825 176.855 176.300 -0.451 0.000 1.080 115 R CA 0.956 56.687 56.100 -0.614 0.000 0.996 115 R CB 0.245 29.776 30.300 -1.281 0.000 0.902 115 R HN 0.236 nan 8.270 nan 0.000 0.449 116 Y N 0.656 120.892 120.300 -0.106 0.000 2.707 116 Y HA 0.206 4.755 4.550 -0.001 0.000 0.249 116 Y C 1.170 177.022 175.900 -0.080 0.000 1.166 116 Y CA -0.938 57.108 58.100 -0.091 0.000 1.184 116 Y CB 0.074 38.470 38.460 -0.107 0.000 1.240 116 Y HN -0.032 nan 8.280 nan 0.000 0.547 117 K N -0.545 119.872 120.400 0.027 0.000 2.209 117 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 117 K C -0.042 176.562 176.600 0.006 0.000 1.048 117 K CA 1.838 58.127 56.287 0.004 0.000 0.940 117 K CB 0.005 32.490 32.500 -0.025 0.000 0.729 117 K HN 0.102 nan 8.250 nan 0.000 0.451 118 D N 1.184 121.593 120.400 0.015 0.000 2.395 118 D HA 0.084 4.723 4.640 -0.001 0.000 0.226 118 D C -0.189 176.118 176.300 0.011 0.000 1.146 118 D CA 0.292 54.296 54.000 0.006 0.000 0.830 118 D CB 0.442 41.243 40.800 0.002 0.000 0.958 118 D HN 0.247 nan 8.370 nan 0.000 0.501 119 Q N 0.580 120.391 119.800 0.018 0.000 2.413 119 Q HA 0.318 4.657 4.340 -0.001 0.000 0.276 119 Q C -2.567 173.411 176.000 -0.037 0.000 1.099 119 Q CA -1.945 53.855 55.803 -0.005 0.000 0.814 119 Q CB 2.593 31.333 28.738 0.005 0.000 1.379 119 Q HN -0.068 nan 8.270 nan 0.000 0.436 120 P HA 0.112 nan 4.420 nan 0.000 0.231 120 P C -0.486 176.759 177.300 -0.092 0.000 1.811 120 P CA -0.025 63.030 63.100 -0.075 0.000 1.051 120 P CB -0.135 31.524 31.700 -0.069 0.000 1.951 121 V N 3.006 122.864 119.914 -0.093 0.000 2.427 121 V HA 0.253 4.372 4.120 -0.001 0.000 0.286 121 V C 0.600 176.646 176.094 -0.081 0.000 1.034 121 V CA -0.650 61.587 62.300 -0.105 0.000 0.893 121 V CB 1.180 32.928 31.823 -0.125 0.000 0.982 121 V HN 0.276 nan 8.190 nan 0.000 0.452 122 N N 3.360 122.018 118.700 -0.069 0.000 2.408 122 N HA 0.309 5.049 4.740 -0.001 0.000 0.257 122 N C -0.628 174.876 175.510 -0.011 0.000 1.064 122 N CA -0.153 52.872 53.050 -0.042 0.000 0.952 122 N CB 1.839 40.314 38.487 -0.021 0.000 1.093 122 N HN 0.446 nan 8.380 nan 0.000 0.490 123 V N 3.158 123.074 119.914 0.003 0.000 2.318 123 V HA 0.201 4.320 4.120 -0.001 0.000 0.271 123 V C 0.262 176.384 176.094 0.046 0.000 1.030 123 V CA -0.761 61.554 62.300 0.024 0.000 0.844 123 V CB 1.239 33.067 31.823 0.008 0.000 1.015 123 V HN 0.265 nan 8.190 nan 0.000 0.460 124 V N 6.535 126.489 119.914 0.067 0.000 2.334 124 V HA 0.370 4.489 4.120 -0.001 0.000 0.267 124 V C 0.248 176.390 176.094 0.081 0.000 1.040 124 V CA -0.298 62.046 62.300 0.073 0.000 0.866 124 V CB 1.062 32.941 31.823 0.094 0.000 1.019 124 V HN 0.705 nan 8.190 nan 0.000 0.468 125 M N 6.289 125.913 119.600 0.040 0.000 2.061 125 M HA 0.502 4.982 4.480 -0.001 0.000 0.346 125 M C -0.470 175.816 176.300 -0.022 0.000 1.112 125 M CA -0.144 55.187 55.300 0.050 0.000 1.021 125 M CB 1.169 33.776 32.600 0.012 0.000 1.530 125 M HN 0.398 nan 8.290 nan 0.000 0.437 126 I N 4.250 124.833 120.570 0.021 0.000 2.315 126 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 126 I C 0.448 176.546 176.117 -0.032 0.000 1.006 126 I CA -0.054 61.223 61.300 -0.038 0.000 1.265 126 I CB 1.150 39.148 38.000 -0.003 0.000 1.387 126 I HN 0.756 nan 8.210 nan 0.000 0.475 127 M N 3.190 122.732 119.600 -0.096 0.000 2.332 127 M HA 0.403 4.882 4.480 -0.001 0.000 0.209 127 M C 0.040 176.378 176.300 0.063 0.000 1.547 127 M CA -0.176 55.107 55.300 -0.029 0.000 1.863 127 M CB 0.979 33.542 32.600 -0.061 0.000 1.098 127 M HN 0.573 nan 8.290 nan 0.000 0.896 128 S N -1.052 114.747 115.700 0.166 0.000 2.678 128 S HA 0.135 4.604 4.470 -0.001 0.000 0.290 128 S C 0.180 174.967 174.600 0.310 0.000 1.047 128 S CA -0.079 58.262 58.200 0.234 0.000 0.851 128 S CB 0.629 63.965 63.200 0.227 0.000 1.058 128 S HN 0.673 nan 8.310 nan 0.000 0.451 129 T N 1.284 115.991 114.554 0.254 0.000 2.977 129 T HA 0.056 4.406 4.350 -0.001 0.000 0.271 129 T C 1.931 176.730 174.700 0.166 0.000 1.105 129 T CA 1.302 63.501 62.100 0.164 0.000 1.116 129 T CB -0.570 68.374 68.868 0.127 0.000 0.878 129 T HN 1.090 nan 8.240 nan 0.000 0.509 130 A N 1.437 124.408 122.820 0.251 0.000 2.076 130 A HA 0.329 4.648 4.320 -0.001 0.000 0.220 130 A C 2.666 180.440 177.584 0.317 0.000 1.160 130 A CA 1.404 53.626 52.037 0.309 0.000 0.653 130 A CB -1.096 18.143 19.000 0.398 0.000 0.801 130 A HN 0.740 nan 8.150 nan 0.000 0.455 131 A N -1.133 121.787 122.820 0.166 0.000 2.119 131 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 131 A C 1.993 179.272 177.584 -0.508 0.000 1.153 131 A CA 1.238 53.272 52.037 -0.005 0.000 0.692 131 A CB -0.194 18.899 19.000 0.155 0.000 0.799 131 A HN 0.632 nan 8.150 nan 0.000 0.458 132 Q N -1.179 118.432 119.800 -0.315 0.000 2.350 132 Q HA 0.131 4.471 4.340 -0.001 0.000 0.225 132 Q C -0.369 175.499 176.000 -0.220 0.000 0.878 132 Q CA 0.372 55.914 55.803 -0.435 0.000 0.935 132 Q CB 0.531 29.042 28.738 -0.379 0.000 1.099 132 Q HN 0.791 nan 8.270 nan 0.000 0.527 133 Q N 0.402 120.279 119.800 0.129 0.000 2.456 133 Q HA 0.417 4.757 4.340 -0.001 0.000 0.284 133 Q C -2.740 173.603 176.000 0.571 0.000 1.061 133 Q CA -2.119 53.882 55.803 0.330 0.000 0.799 133 Q CB 2.161 31.005 28.738 0.177 0.000 1.445 133 Q HN -0.126 nan 8.270 nan 0.000 0.411 134 P HA 0.227 nan 4.420 nan 0.000 0.278 134 P C -1.375 176.019 177.300 0.156 0.000 1.238 134 P CA -0.388 62.825 63.100 0.189 0.000 0.794 134 P CB 0.840 32.582 31.700 0.070 0.000 0.955 135 K N 1.177 121.652 120.400 0.125 0.000 2.535 135 K HA 0.610 4.929 4.320 -0.001 0.000 0.250 135 K C -0.570 176.089 176.600 0.099 0.000 0.948 135 K CA -0.799 55.563 56.287 0.125 0.000 0.796 135 K CB 2.463 35.066 32.500 0.171 0.000 1.216 135 K HN 0.455 nan 8.250 nan 0.000 0.432 136 A N 2.267 125.135 122.820 0.079 0.000 2.483 136 A HA 0.047 4.367 4.320 -0.001 0.000 0.238 136 A C 0.396 178.038 177.584 0.097 0.000 1.070 136 A CA 0.496 52.576 52.037 0.071 0.000 0.770 136 A CB -0.040 18.995 19.000 0.057 0.000 1.008 136 A HN 0.969 nan 8.150 nan 0.000 0.497 137 Q N -0.601 119.258 119.800 0.098 0.000 2.348 137 Q HA -0.219 4.120 4.340 -0.001 0.000 0.221 137 Q C -0.206 175.889 176.000 0.157 0.000 0.735 137 Q CA 1.885 57.763 55.803 0.125 0.000 1.351 137 Q CB -1.353 27.503 28.738 0.197 0.000 1.640 137 Q HN 0.961 nan 8.270 nan 0.000 0.667 138 E N -0.592 119.714 120.200 0.178 0.000 3.105 138 E HA 0.100 4.449 4.350 -0.001 0.000 0.198 138 E C 0.981 177.698 176.600 0.196 0.000 0.976 138 E CA 0.636 57.209 56.400 0.287 0.000 1.219 138 E CB 0.643 30.585 29.700 0.403 0.000 1.081 138 E HN 0.367 nan 8.360 nan 0.000 0.464 139 S N 0.432 116.185 115.700 0.088 0.000 2.368 139 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 139 S C 2.209 176.811 174.600 0.004 0.000 1.030 139 S CA 1.895 60.104 58.200 0.015 0.000 0.999 139 S CB -0.726 62.466 63.200 -0.014 0.000 0.844 139 S HN 0.338 nan 8.310 nan 0.000 0.459 140 T N -2.189 112.388 114.554 0.039 0.000 2.985 140 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 140 T C 1.640 176.387 174.700 0.078 0.000 1.076 140 T CA 0.843 62.966 62.100 0.039 0.000 1.135 140 T CB -0.730 68.172 68.868 0.057 0.000 0.890 140 T HN 0.473 nan 8.240 nan 0.000 0.480 141 Y N 1.211 121.500 120.300 -0.019 0.000 2.184 141 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 141 Y C 2.643 178.599 175.900 0.094 0.000 1.129 141 Y CA 0.313 58.416 58.100 0.006 0.000 1.144 141 Y CB -0.836 37.618 38.460 -0.010 0.000 0.995 141 Y HN 0.277 nan 8.280 nan 0.000 0.513 142 C N 0.543 119.932 119.300 0.149 0.000 2.401 142 C HA -0.226 4.233 4.460 -0.001 0.000 0.276 142 C C 3.052 178.032 174.990 -0.017 0.000 1.233 142 C CA 1.326 60.397 59.018 0.088 0.000 1.753 142 C CB -1.792 25.939 27.740 -0.016 0.000 2.029 142 C HN 0.740 nan 8.230 nan 0.000 0.478 143 A N 0.901 123.664 122.820 -0.095 0.000 1.883 143 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 143 A C 2.293 179.892 177.584 0.025 0.000 1.186 143 A CA 2.739 54.727 52.037 -0.082 0.000 0.624 143 A CB -0.908 18.050 19.000 -0.069 0.000 0.822 143 A HN 0.709 nan 8.150 nan 0.000 0.444 144 V N -3.277 116.636 119.914 -0.001 0.000 2.667 144 V HA -0.079 4.041 4.120 -0.001 0.000 0.252 144 V C 1.940 178.042 176.094 0.013 0.000 1.065 144 V CA 1.929 64.230 62.300 0.001 0.000 1.083 144 V CB -0.638 31.172 31.823 -0.022 0.000 0.692 144 V HN 0.284 nan 8.190 nan 0.000 0.468 145 K N -0.414 119.978 120.400 -0.012 0.000 2.116 145 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 145 K C 1.754 178.463 176.600 0.182 0.000 1.052 145 K CA 1.387 57.693 56.287 0.031 0.000 0.952 145 K CB -0.626 31.832 32.500 -0.070 0.000 0.729 145 K HN 0.668 nan 8.250 nan 0.000 0.446 146 W N 1.651 122.939 121.300 -0.021 0.000 2.338 146 W HA -0.097 4.563 4.660 0.001 0.000 0.304 146 W C 2.430 178.955 176.519 0.011 0.000 1.212 146 W CA 1.416 58.767 57.345 0.009 0.000 1.264 146 W CB -1.002 28.462 29.460 0.005 0.000 1.142 146 W HN 0.115 nan 8.180 nan 0.000 0.512 147 A N -0.075 122.888 122.820 0.238 0.000 1.883 147 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 147 A C 2.111 179.748 177.584 0.089 0.000 1.186 147 A CA 2.590 54.706 52.037 0.132 0.000 0.624 147 A CB -1.179 17.871 19.000 0.084 0.000 0.822 147 A HN 0.083 nan 8.150 nan 0.000 0.444 148 V N 0.183 120.143 119.914 0.076 0.000 2.407 148 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 148 V C 2.513 178.636 176.094 0.048 0.000 1.055 148 V CA 2.312 64.642 62.300 0.051 0.000 1.049 148 V CB -0.673 31.179 31.823 0.048 0.000 0.662 148 V HN 0.659 nan 8.190 nan 0.000 0.455 149 K N 0.287 120.726 120.400 0.064 0.000 2.032 149 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 149 K C 2.181 178.802 176.600 0.034 0.000 1.048 149 K CA 1.779 58.100 56.287 0.057 0.000 0.927 149 K CB -0.624 31.894 32.500 0.030 0.000 0.712 149 K HN 0.509 nan 8.250 nan 0.000 0.441 150 G N 1.634 110.459 108.800 0.041 0.000 2.418 150 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 150 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 150 G C 1.427 176.344 174.900 0.028 0.000 1.158 150 G CA 0.873 45.996 45.100 0.038 0.000 0.771 150 G HN 0.314 nan 8.290 nan 0.000 0.545 151 L N 1.330 122.570 121.223 0.027 0.000 1.971 151 L HA -0.142 4.198 4.340 -0.001 0.000 0.215 151 L C 2.706 179.579 176.870 0.005 0.000 1.072 151 L CA 2.496 57.343 54.840 0.012 0.000 0.758 151 L CB -0.549 41.514 42.059 0.006 0.000 0.889 151 L HN 0.429 nan 8.230 nan 0.000 0.433 152 I N -2.694 117.882 120.570 0.009 0.000 2.315 152 I HA -0.108 4.061 4.170 -0.001 0.000 0.248 152 I C 2.039 178.165 176.117 0.015 0.000 1.117 152 I CA 1.396 62.700 61.300 0.007 0.000 1.404 152 I CB -0.905 37.099 38.000 0.006 0.000 1.071 152 I HN 0.206 nan 8.210 nan 0.000 0.419 153 E N 1.370 121.582 120.200 0.020 0.000 2.150 153 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 153 E C 2.310 178.918 176.600 0.013 0.000 0.985 153 E CA 1.402 57.813 56.400 0.019 0.000 0.814 153 E CB -0.268 29.440 29.700 0.013 0.000 0.752 153 E HN 0.622 nan 8.360 nan 0.000 0.466 154 S N 0.567 116.273 115.700 0.010 0.000 2.371 154 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 154 S C 2.283 176.884 174.600 0.002 0.000 1.029 154 S CA 0.806 59.009 58.200 0.006 0.000 0.978 154 S CB -0.098 63.106 63.200 0.005 0.000 0.833 154 S HN 0.050 nan 8.310 nan 0.000 0.466 155 V N 2.115 122.028 119.914 -0.002 0.000 2.515 155 V HA -0.130 3.990 4.120 -0.001 0.000 0.250 155 V C 2.387 178.480 176.094 -0.001 0.000 1.058 155 V CA 1.469 63.764 62.300 -0.008 0.000 1.064 155 V CB -0.683 31.130 31.823 -0.016 0.000 0.675 155 V HN 0.341 nan 8.190 nan 0.000 0.461 156 R N -0.174 120.332 120.500 0.009 0.000 2.103 156 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 156 R C 2.268 178.577 176.300 0.016 0.000 1.142 156 R CA 1.578 57.690 56.100 0.020 0.000 0.960 156 R CB -0.479 29.840 30.300 0.033 0.000 0.858 156 R HN 0.433 nan 8.270 nan 0.000 0.439 157 L N 0.393 121.623 121.223 0.011 0.000 2.131 157 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 157 L C 1.977 178.848 176.870 0.002 0.000 1.092 157 L CA 1.383 56.227 54.840 0.008 0.000 0.759 157 L CB -0.338 41.724 42.059 0.006 0.000 0.903 157 L HN 0.236 nan 8.230 nan 0.000 0.435 158 E N -0.024 120.175 120.200 -0.002 0.000 2.274 158 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 158 E C 1.912 178.507 176.600 -0.008 0.000 0.996 158 E CA 0.642 57.037 56.400 -0.007 0.000 0.840 158 E CB 0.081 29.773 29.700 -0.013 0.000 0.772 158 E HN 0.493 nan 8.360 nan 0.000 0.491 159 L N 0.828 122.048 121.223 -0.005 0.000 2.592 159 L HA 0.092 4.431 4.340 -0.001 0.000 0.227 159 L C 0.345 177.213 176.870 -0.004 0.000 1.127 159 L CA -0.146 54.689 54.840 -0.008 0.000 0.884 159 L CB 0.066 42.120 42.059 -0.009 0.000 1.065 159 L HN -0.117 nan 8.230 nan 0.000 0.457 160 K N 0.938 121.339 120.400 0.002 0.000 2.473 160 K HA 0.032 4.352 4.320 -0.001 0.000 0.277 160 K C 1.180 177.779 176.600 -0.001 0.000 1.052 160 K CA 0.949 57.238 56.287 0.005 0.000 1.114 160 K CB 0.115 32.618 32.500 0.006 0.000 0.869 160 K HN 0.337 nan 8.250 nan 0.000 0.481 161 G N 2.836 111.635 108.800 -0.001 0.000 2.234 161 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.235 161 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.235 161 G C -0.036 174.857 174.900 -0.012 0.000 0.997 161 G CA -0.021 45.075 45.100 -0.005 0.000 0.623 161 G HN 0.517 nan 8.290 nan 0.000 0.514 162 K N 0.899 121.289 120.400 -0.016 0.000 2.087 162 K HA 0.530 4.849 4.320 -0.001 0.000 0.255 162 K C -1.161 175.418 176.600 -0.034 0.000 0.988 162 K CA -1.359 54.915 56.287 -0.021 0.000 0.915 162 K CB 1.692 34.180 32.500 -0.019 0.000 1.043 162 K HN 0.004 nan 8.250 nan 0.000 0.457 163 P HA -0.083 nan 4.420 nan 0.000 0.231 163 P C 0.035 177.289 177.300 -0.076 0.000 1.168 163 P CA 0.722 63.788 63.100 -0.058 0.000 0.779 163 P CB 0.272 31.944 31.700 -0.047 0.000 0.844 164 M N 0.641 120.208 119.600 -0.055 0.000 2.228 164 M HA 0.199 4.678 4.480 -0.001 0.000 0.351 164 M C -0.675 175.581 176.300 -0.073 0.000 1.233 164 M CA 0.409 55.675 55.300 -0.056 0.000 1.129 164 M CB 0.413 32.999 32.600 -0.023 0.000 1.604 164 M HN -0.307 nan 8.290 nan 0.000 0.457 165 K N 5.053 125.396 120.400 -0.095 0.000 2.375 165 K HA 0.633 4.953 4.320 -0.001 0.000 0.249 165 K C -1.404 175.186 176.600 -0.017 0.000 0.942 165 K CA -0.460 55.772 56.287 -0.092 0.000 0.806 165 K CB 2.369 34.702 32.500 -0.278 0.000 1.227 165 K HN 0.661 nan 8.250 nan 0.000 0.430 166 I N 3.590 124.186 120.570 0.043 0.000 2.354 166 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 166 I C -0.688 175.499 176.117 0.118 0.000 0.989 166 I CA -0.920 60.415 61.300 0.058 0.000 1.188 166 I CB 1.096 39.118 38.000 0.036 0.000 1.342 166 I HN 0.300 nan 8.210 nan 0.000 0.457 167 I N 5.552 126.181 120.570 0.100 0.000 2.339 167 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 167 I C 0.421 176.547 176.117 0.015 0.000 0.994 167 I CA -0.741 60.621 61.300 0.104 0.000 1.191 167 I CB 1.253 39.322 38.000 0.115 0.000 1.343 167 I HN 0.524 nan 8.210 nan 0.000 0.458 168 A N 6.846 129.652 122.820 -0.024 0.000 2.292 168 A HA 0.772 5.092 4.320 -0.001 0.000 0.319 168 A C -0.486 176.926 177.584 -0.287 0.000 1.206 168 A CA -0.444 51.480 52.037 -0.188 0.000 0.835 168 A CB 0.977 19.900 19.000 -0.128 0.000 1.164 168 A HN 0.458 nan 8.150 nan 0.000 0.505 169 V N 2.607 122.254 119.914 -0.445 0.000 2.588 169 V HA 0.400 4.520 4.120 -0.001 0.000 0.304 169 V C -1.507 174.313 176.094 -0.456 0.000 1.042 169 V CA -0.322 61.799 62.300 -0.299 0.000 0.877 169 V CB 1.381 33.145 31.823 -0.099 0.000 0.996 169 V HN 0.777 nan 8.190 nan 0.000 0.425 170 Y N 5.178 125.498 120.300 0.034 0.000 2.749 170 Y HA 0.485 5.035 4.550 -0.000 0.000 0.343 170 Y C -2.599 173.330 175.900 0.049 0.000 1.015 170 Y CA -2.590 55.532 58.100 0.036 0.000 1.270 170 Y CB 1.541 40.010 38.460 0.015 0.000 1.097 170 Y HN 0.465 nan 8.280 nan 0.000 0.571 171 P HA 0.462 nan 4.420 nan 0.000 0.286 171 P C 0.083 177.474 177.300 0.152 0.000 1.261 171 P CA -0.304 62.877 63.100 0.135 0.000 0.821 171 P CB 1.714 33.475 31.700 0.101 0.000 1.013 172 G N -0.594 108.284 108.800 0.129 0.000 2.660 172 G HA2 0.513 4.472 3.960 -0.001 0.000 0.294 172 G HA3 0.513 4.472 3.960 -0.001 0.000 0.294 172 G C 0.083 175.054 174.900 0.118 0.000 1.369 172 G CA -0.578 44.599 45.100 0.129 0.000 0.912 172 G HN 0.739 nan 8.290 nan 0.000 0.479 173 G N -0.577 108.299 108.800 0.126 0.000 2.147 173 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 173 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 173 G C 0.427 175.443 174.900 0.192 0.000 1.005 173 G CA 0.785 45.998 45.100 0.187 0.000 0.713 173 G HN 0.647 nan 8.290 nan 0.000 0.515 174 M N -0.365 119.257 119.600 0.038 0.000 2.471 174 M HA 0.591 5.071 4.480 -0.001 0.000 0.309 174 M C 1.808 177.860 176.300 -0.414 0.000 1.186 174 M CA 0.033 55.290 55.300 -0.071 0.000 1.008 174 M CB 1.384 33.976 32.600 -0.014 0.000 1.551 174 M HN 0.254 nan 8.290 nan 0.000 0.477 175 A N 0.215 122.733 122.820 -0.504 0.000 2.015 175 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 175 A C 1.948 179.271 177.584 -0.435 0.000 1.163 175 A CA 2.069 53.634 52.037 -0.787 0.000 0.646 175 A CB -1.225 17.558 19.000 -0.363 0.000 0.806 175 A HN 0.963 nan 8.150 nan 0.000 0.448 176 T N -3.266 111.160 114.554 -0.213 0.000 3.098 176 T HA 0.184 4.534 4.350 -0.001 0.000 0.266 176 T C 0.955 175.638 174.700 -0.028 0.000 1.145 176 T CA 1.664 63.723 62.100 -0.068 0.000 1.092 176 T CB -0.290 68.577 68.868 -0.001 0.000 0.908 176 T HN 0.657 nan 8.240 nan 0.000 0.526 177 E N -0.155 119.951 120.200 -0.158 0.000 2.651 177 E HA 0.537 4.886 4.350 -0.001 0.000 0.208 177 E C 0.170 176.494 176.600 -0.460 0.000 0.997 177 E CA -0.446 55.799 56.400 -0.258 0.000 1.020 177 E CB -0.931 28.703 29.700 -0.110 0.000 1.052 177 E HN 0.835 nan 8.360 nan 0.000 0.465 178 F N 0.489 120.216 119.950 -0.372 0.000 2.438 178 F HA 0.658 5.185 4.527 -0.001 0.000 0.360 178 F C 0.153 175.878 175.800 -0.124 0.000 1.118 178 F CA -1.225 56.626 58.000 -0.249 0.000 1.164 178 F CB -0.313 38.534 39.000 -0.254 0.000 1.131 178 F HN 0.500 nan 8.300 nan 0.000 0.527 190 S N 1.311 116.858 115.700 -0.255 0.000 2.496 190 S HA 0.385 4.855 4.470 -0.001 0.000 0.224 190 S C 0.394 174.862 174.600 -0.220 0.000 0.996 190 S CA -0.278 57.769 58.200 -0.255 0.000 0.927 190 S CB -0.801 62.204 63.200 -0.326 0.000 0.774 190 S HN 0.407 nan 8.310 nan 0.000 0.524 191 F N 2.202 122.151 119.950 -0.002 0.000 2.545 191 F HA 0.298 4.824 4.527 -0.001 0.000 0.348 191 F C 0.781 176.587 175.800 0.009 0.000 1.163 191 F CA -1.110 56.892 58.000 0.004 0.000 1.331 191 F CB 0.200 39.203 39.000 0.005 0.000 1.138 191 F HN 0.116 nan 8.300 nan 0.000 0.602 192 M N 2.508 122.248 119.600 0.234 0.000 2.217 192 M HA 0.221 4.700 4.480 -0.001 0.000 0.354 192 M C 0.064 176.436 176.300 0.119 0.000 1.225 192 M CA -0.216 55.164 55.300 0.133 0.000 1.137 192 M CB 0.488 33.151 32.600 0.105 0.000 1.576 192 M HN 0.762 nan 8.290 nan 0.000 0.461 193 S N 4.094 119.844 115.700 0.084 0.000 2.610 193 S HA 0.495 4.965 4.470 -0.001 0.000 0.273 193 S C 1.011 175.637 174.600 0.043 0.000 1.274 193 S CA -0.355 57.883 58.200 0.062 0.000 1.023 193 S CB 1.477 64.706 63.200 0.049 0.000 0.962 193 S HN 0.865 nan 8.310 nan 0.000 0.523 194 A N 1.228 124.067 122.820 0.031 0.000 1.927 194 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 194 A C 2.119 179.714 177.584 0.017 0.000 1.185 194 A CA 1.951 54.002 52.037 0.023 0.000 0.639 194 A CB -1.114 17.895 19.000 0.014 0.000 0.820 194 A HN 1.003 nan 8.150 nan 0.000 0.451 195 E N -0.523 119.684 120.200 0.012 0.000 2.072 195 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 195 E C 1.250 177.853 176.600 0.005 0.000 0.985 195 E CA 1.258 57.658 56.400 0.001 0.000 0.801 195 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 195 E HN 0.578 nan 8.360 nan 0.000 0.452 196 D N 0.432 120.842 120.400 0.016 0.000 2.097 196 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 196 D C 1.869 178.184 176.300 0.026 0.000 0.984 196 D CA 1.355 55.367 54.000 0.020 0.000 0.826 196 D CB -0.424 40.394 40.800 0.029 0.000 0.973 196 D HN 0.251 nan 8.370 nan 0.000 0.460 197 A N 1.315 124.156 122.820 0.034 0.000 1.883 197 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 197 A C 2.343 179.949 177.584 0.037 0.000 1.186 197 A CA 2.632 54.693 52.037 0.041 0.000 0.624 197 A CB -0.840 18.189 19.000 0.047 0.000 0.822 197 A HN 0.252 nan 8.150 nan 0.000 0.444 198 A N -0.674 122.162 122.820 0.026 0.000 1.902 198 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 198 A C 2.210 179.806 177.584 0.019 0.000 1.181 198 A CA 1.533 53.583 52.037 0.020 0.000 0.623 198 A CB -0.598 18.401 19.000 -0.002 0.000 0.818 198 A HN 0.478 nan 8.150 nan 0.000 0.443 199 L N -0.936 120.289 121.223 0.005 0.000 2.012 199 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 199 L C 2.938 179.838 176.870 0.049 0.000 1.073 199 L CA 1.709 56.556 54.840 0.012 0.000 0.748 199 L CB -0.305 41.754 42.059 -0.001 0.000 0.891 199 L HN 0.449 nan 8.230 nan 0.000 0.431 200 M N -0.978 118.645 119.600 0.039 0.000 2.067 200 M HA -0.257 4.223 4.480 -0.001 0.000 0.260 200 M C 2.318 178.642 176.300 0.040 0.000 1.069 200 M CA 1.933 57.255 55.300 0.038 0.000 1.117 200 M CB -0.541 32.080 32.600 0.035 0.000 1.334 200 M HN 0.215 nan 8.290 nan 0.000 0.407 201 I N -0.826 119.772 120.570 0.047 0.000 2.179 201 I HA -0.343 3.827 4.170 -0.001 0.000 0.242 201 I C 2.780 178.918 176.117 0.034 0.000 1.088 201 I CA 1.341 62.667 61.300 0.045 0.000 1.357 201 I CB -0.765 37.268 38.000 0.055 0.000 1.051 201 I HN 0.398 nan 8.210 nan 0.000 0.409 202 H N 1.155 120.187 119.070 -0.062 0.000 2.321 202 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 202 H C 2.176 177.452 175.328 -0.086 0.000 1.087 202 H CA 1.977 57.944 56.048 -0.135 0.000 1.319 202 H CB -0.269 29.342 29.762 -0.252 0.000 1.379 202 H HN 0.337 nan 8.280 nan 0.000 0.501 203 G N 0.282 109.098 108.800 0.026 0.000 2.446 203 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 203 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 203 G C 1.975 176.842 174.900 -0.056 0.000 1.168 203 G CA 1.449 46.542 45.100 -0.012 0.000 0.771 203 G HN 0.581 nan 8.290 nan 0.000 0.551 204 A N 0.214 123.017 122.820 -0.028 0.000 1.930 204 A HA 0.226 4.545 4.320 -0.001 0.000 0.217 204 A C 1.430 178.999 177.584 -0.026 0.000 1.175 204 A CA 0.261 52.288 52.037 -0.017 0.000 0.627 204 A CB -0.318 18.683 19.000 0.003 0.000 0.815 204 A HN 0.308 nan 8.150 nan 0.000 0.443 205 L N 0.885 122.080 121.223 -0.047 0.000 2.638 205 L HA 0.301 4.641 4.340 -0.001 0.000 0.273 205 L C 0.230 177.081 176.870 -0.031 0.000 1.147 205 L CA -0.138 54.690 54.840 -0.020 0.000 0.941 205 L CB -0.240 41.817 42.059 -0.003 0.000 1.251 205 L HN 0.386 nan 8.230 nan 0.000 0.479 206 A N 5.346 128.176 122.820 0.018 0.000 2.449 206 A HA 0.610 4.929 4.320 -0.001 0.000 0.302 206 A C -0.708 176.924 177.584 0.080 0.000 1.048 206 A CA -0.778 51.273 52.037 0.024 0.000 0.708 206 A CB 1.299 20.305 19.000 0.011 0.000 1.274 206 A HN 0.751 nan 8.150 nan 0.000 0.410 207 N N 2.721 121.463 118.700 0.069 0.000 2.573 207 N HA 0.388 5.128 4.740 -0.001 0.000 0.262 207 N C -1.501 174.040 175.510 0.053 0.000 1.029 207 N CA -0.400 52.704 53.050 0.089 0.000 0.882 207 N CB 1.573 40.092 38.487 0.054 0.000 1.204 207 N HN 0.423 nan 8.380 nan 0.000 0.519 208 I N 1.327 121.931 120.570 0.056 0.000 2.465 208 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 208 I C 1.389 177.530 176.117 0.039 0.000 1.014 208 I CA 0.143 61.464 61.300 0.036 0.000 1.093 208 I CB 1.020 39.037 38.000 0.028 0.000 1.267 208 I HN 0.720 nan 8.210 nan 0.000 0.431 209 G N 6.480 115.297 108.800 0.028 0.000 2.627 209 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.312 209 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.312 209 G C 0.535 175.455 174.900 0.034 0.000 1.299 209 G CA 0.626 45.741 45.100 0.026 0.000 0.989 209 G HN 0.698 nan 8.290 nan 0.000 0.547 210 N N 2.428 121.149 118.700 0.036 0.000 2.623 210 N HA 0.456 5.195 4.740 -0.001 0.000 0.263 210 N C 0.377 175.935 175.510 0.079 0.000 1.218 210 N CA 1.346 54.423 53.050 0.045 0.000 0.949 210 N CB -0.616 37.891 38.487 0.034 0.000 1.270 210 N HN 1.128 nan 8.380 nan 0.000 0.507 211 G N -0.486 108.379 108.800 0.107 0.000 2.684 211 G HA2 0.556 4.515 3.960 -0.001 0.000 0.290 211 G HA3 0.556 4.515 3.960 -0.001 0.000 0.290 211 G C -1.970 173.091 174.900 0.268 0.000 1.425 211 G CA -0.764 44.435 45.100 0.165 0.000 0.822 211 G HN 0.234 nan 8.290 nan 0.000 0.482 212 Y N -2.304 117.996 120.300 0.002 0.000 2.677 212 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 212 Y C -1.202 174.700 175.900 0.004 0.000 1.196 212 Y CA -1.583 56.518 58.100 0.001 0.000 1.059 212 Y CB 1.289 39.750 38.460 0.002 0.000 1.315 212 Y HN 0.455 nan 8.280 nan 0.000 0.455 213 V N 3.233 123.095 119.914 -0.085 0.000 2.405 213 V HA 0.114 4.233 4.120 -0.001 0.000 0.264 213 V C 0.796 176.760 176.094 -0.216 0.000 1.048 213 V CA 0.746 62.951 62.300 -0.158 0.000 0.966 213 V CB 0.467 32.268 31.823 -0.036 0.000 1.015 213 V HN 0.957 nan 8.190 nan 0.000 0.477 214 S N 2.521 117.980 115.700 -0.402 0.000 2.486 214 S HA 0.151 4.621 4.470 -0.001 0.000 0.220 214 S C 0.137 174.706 174.600 -0.051 0.000 1.011 214 S CA -0.132 57.900 58.200 -0.279 0.000 0.921 214 S CB 0.089 63.034 63.200 -0.424 0.000 0.785 214 S HN 0.765 nan 8.310 nan 0.000 0.517 215 D N -0.053 120.326 120.400 -0.036 0.000 2.977 215 D HA 0.633 5.273 4.640 -0.001 0.000 0.220 215 D C -1.597 174.742 176.300 0.064 0.000 1.267 215 D CA -0.285 53.749 54.000 0.057 0.000 0.884 215 D CB 2.071 42.932 40.800 0.102 0.000 1.667 215 D HN 0.277 nan 8.370 nan 0.000 0.536 216 I N 0.881 121.516 120.570 0.107 0.000 2.656 216 I HA 0.530 4.700 4.170 -0.001 0.000 0.292 216 I C -1.411 174.814 176.117 0.179 0.000 1.144 216 I CA -0.109 61.251 61.300 0.100 0.000 1.038 216 I CB 2.076 40.108 38.000 0.052 0.000 1.244 216 I HN 0.299 nan 8.210 nan 0.000 0.420 217 T N 6.120 120.762 114.554 0.146 0.000 2.812 217 T HA 0.586 4.935 4.350 -0.001 0.000 0.282 217 T C -0.988 173.770 174.700 0.098 0.000 0.990 217 T CA -0.452 61.741 62.100 0.156 0.000 0.960 217 T CB 1.705 70.634 68.868 0.102 0.000 0.948 217 T HN 0.250 nan 8.240 nan 0.000 0.438 218 V N 4.150 124.126 119.914 0.103 0.000 2.487 218 V HA 0.537 4.657 4.120 -0.001 0.000 0.298 218 V C -0.367 175.776 176.094 0.082 0.000 1.028 218 V CA -0.855 61.492 62.300 0.078 0.000 0.860 218 V CB 1.791 33.657 31.823 0.070 0.000 0.991 218 V HN 0.857 nan 8.190 nan 0.000 0.427 219 N N 1.947 120.688 118.700 0.069 0.000 2.405 219 N HA 0.678 5.417 4.740 -0.001 0.000 0.285 219 N C -0.701 174.849 175.510 0.066 0.000 1.262 219 N CA -1.130 51.963 53.050 0.071 0.000 0.773 219 N CB 2.071 40.594 38.487 0.060 0.000 1.490 219 N HN 0.764 nan 8.380 nan 0.000 0.486 220 R N -0.438 120.107 120.500 0.075 0.000 2.490 220 R HA 0.740 5.080 4.340 -0.001 0.000 0.278 220 R C -0.281 176.044 176.300 0.041 0.000 1.069 220 R CA -0.441 55.698 56.100 0.065 0.000 1.080 220 R CB 0.528 30.882 30.300 0.090 0.000 1.030 220 R HN 0.533 nan 8.270 nan 0.000 0.491 221 E N 0.000 120.216 120.200 0.027 0.000 2.725 221 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 221 E CA 0.000 56.408 56.400 0.013 0.000 0.976 221 E CB 0.000 29.708 29.700 0.014 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440