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 3lhu_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA FIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.164 176.300 -0.227 0.000 1.140 9 M CA 0.000 55.030 55.300 -0.449 0.000 0.988 9 M CB 0.000 32.159 32.600 -0.734 0.000 1.302 10 D N 4.626 124.983 120.400 -0.071 0.000 2.467 10 D HA 0.369 5.181 4.640 0.287 0.000 0.220 10 D C -1.158 175.177 176.300 0.058 0.000 1.103 10 D CA -0.005 54.009 54.000 0.024 0.000 0.886 10 D CB 1.065 41.873 40.800 0.013 0.000 1.025 10 D HN 0.414 nan 8.370 nan 0.000 0.514 11 V N 5.779 125.769 119.914 0.127 0.000 2.408 11 V HA 0.122 4.414 4.120 0.287 0.000 0.267 11 V C 1.013 177.149 176.094 0.070 0.000 1.047 11 V CA -0.526 61.839 62.300 0.109 0.000 0.937 11 V CB 1.051 32.975 31.823 0.168 0.000 0.999 11 V HN 0.562 nan 8.190 nan 0.000 0.472 12 M N 5.994 125.620 119.600 0.043 0.000 2.284 12 M HA 0.062 4.714 4.480 0.287 0.000 0.351 12 M C 0.961 177.281 176.300 0.033 0.000 1.443 12 M CA 0.647 55.971 55.300 0.039 0.000 1.031 12 M CB -0.261 32.358 32.600 0.032 0.000 1.893 12 M HN 0.841 nan 8.290 nan 0.000 0.456 13 N N 3.519 122.249 118.700 0.051 0.000 2.713 13 N HA -0.240 4.673 4.740 0.287 0.000 0.251 13 N C -0.470 175.062 175.510 0.038 0.000 1.117 13 N CA 1.486 54.572 53.050 0.059 0.000 0.770 13 N CB -1.108 37.422 38.487 0.072 0.000 1.137 13 N HN 0.903 nan 8.380 nan 0.000 0.566 14 R N -2.389 118.127 120.500 0.027 0.000 3.741 14 R HA -0.219 4.294 4.340 0.287 0.000 0.292 14 R C -0.210 175.934 176.300 -0.261 0.000 1.176 14 R CA 1.060 57.164 56.100 0.008 0.000 0.794 14 R CB -1.603 28.774 30.300 0.129 0.000 1.213 14 R HN 0.329 nan 8.270 nan 0.000 0.494 15 L N 0.755 121.781 121.223 -0.329 0.000 2.349 15 L HA 0.550 5.062 4.340 0.287 0.000 0.278 15 L C -0.469 176.197 176.870 -0.339 0.000 0.996 15 L CA -0.610 53.857 54.840 -0.622 0.000 0.825 15 L CB 1.512 43.300 42.059 -0.453 0.000 1.243 15 L HN 0.085 nan 8.230 nan 0.000 0.412 16 I N 5.699 126.057 120.570 -0.354 0.000 2.362 16 I HA 0.293 4.635 4.170 0.287 0.000 0.289 16 I C -0.715 175.317 176.117 -0.142 0.000 0.994 16 I CA -0.870 60.321 61.300 -0.181 0.000 1.158 16 I CB 1.810 39.723 38.000 -0.145 0.000 1.315 16 I HN 0.506 nan 8.210 nan 0.000 0.451 17 L N 7.242 128.417 121.223 -0.081 0.000 2.313 17 L HA 0.493 5.005 4.340 0.287 0.000 0.282 17 L C 0.343 177.212 176.870 -0.001 0.000 1.092 17 L CA 0.178 55.004 54.840 -0.024 0.000 0.831 17 L CB 0.931 42.992 42.059 0.002 0.000 1.159 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.300 129.149 122.820 0.049 0.000 2.506 18 A HA 0.421 4.913 4.320 0.287 0.000 0.320 18 A C 0.040 177.696 177.584 0.121 0.000 1.424 18 A CA -0.519 51.555 52.037 0.062 0.000 1.044 18 A CB -0.369 18.687 19.000 0.094 0.000 1.140 18 A HN 0.758 nan 8.150 nan 0.000 0.538 19 M N 3.008 122.608 119.600 -0.001 0.000 2.725 19 M HA 0.221 4.873 4.480 0.287 0.000 0.322 19 M C -0.649 175.531 176.300 -0.202 0.000 1.393 19 M CA -0.701 54.547 55.300 -0.086 0.000 1.452 19 M CB -0.502 32.082 32.600 -0.026 0.000 1.242 19 M HN 0.486 nan 8.290 nan 0.000 0.487 20 D N 3.609 123.782 120.400 -0.378 0.000 2.388 20 D HA 0.168 4.980 4.640 0.287 0.000 0.221 20 D C 0.067 176.102 176.300 -0.442 0.000 1.133 20 D CA 0.156 53.976 54.000 -0.300 0.000 0.831 20 D CB 0.113 40.882 40.800 -0.052 0.000 0.962 20 D HN 0.479 nan 8.370 nan 0.000 0.502 21 L N 0.290 121.166 121.223 -0.578 0.000 2.452 21 L HA 0.215 4.727 4.340 0.287 0.000 0.267 21 L C 1.436 178.216 176.870 -0.150 0.000 1.188 21 L CA 0.077 54.701 54.840 -0.361 0.000 0.821 21 L CB 0.793 42.688 42.059 -0.272 0.000 1.102 21 L HN -0.212 nan 8.230 nan 0.000 0.470 22 M N 2.094 121.649 119.600 -0.075 0.000 2.576 22 M HA 0.168 4.820 4.480 0.287 0.000 0.322 22 M C -0.172 176.126 176.300 -0.003 0.000 1.184 22 M CA 0.085 55.368 55.300 -0.029 0.000 0.967 22 M CB 0.062 32.653 32.600 -0.015 0.000 1.372 22 M HN 0.451 nan 8.290 nan 0.000 0.509 23 N N 1.078 119.779 118.700 0.002 0.000 2.399 23 N HA 0.244 5.157 4.740 0.287 0.000 0.284 23 N C 0.276 175.812 175.510 0.044 0.000 1.025 23 N CA -0.107 52.956 53.050 0.021 0.000 0.885 23 N CB 1.742 40.240 38.487 0.019 0.000 1.339 23 N HN 0.209 nan 8.380 nan 0.000 0.487 24 R N 2.946 123.481 120.500 0.057 0.000 2.096 24 R HA -0.151 4.361 4.340 0.287 0.000 0.240 24 R C 0.467 176.813 176.300 0.077 0.000 1.139 24 R CA 1.888 58.040 56.100 0.088 0.000 0.952 24 R CB 0.051 30.397 30.300 0.076 0.000 0.854 24 R HN 0.607 nan 8.270 nan 0.000 0.436 25 D N 0.456 120.886 120.400 0.050 0.000 2.097 25 D HA -0.159 4.653 4.640 0.287 0.000 0.195 25 D C 1.488 177.814 176.300 0.044 0.000 0.989 25 D CA 1.352 55.376 54.000 0.039 0.000 0.827 25 D CB -0.338 40.479 40.800 0.029 0.000 0.966 25 D HN 0.326 nan 8.370 nan 0.000 0.456 26 D N 0.684 121.109 120.400 0.042 0.000 2.117 26 D HA -0.073 4.739 4.640 0.287 0.000 0.198 26 D C 2.063 178.392 176.300 0.049 0.000 0.982 26 D CA 1.001 55.025 54.000 0.040 0.000 0.828 26 D CB -0.230 40.588 40.800 0.031 0.000 0.967 26 D HN 0.108 nan 8.370 nan 0.000 0.464 27 A N 0.867 123.728 122.820 0.069 0.000 1.902 27 A HA -0.128 4.364 4.320 0.287 0.000 0.217 27 A C 2.400 180.065 177.584 0.135 0.000 1.181 27 A CA 0.972 53.086 52.037 0.128 0.000 0.623 27 A CB -0.753 18.378 19.000 0.218 0.000 0.818 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 L N -1.396 119.881 121.223 0.090 0.000 2.109 28 L HA -0.097 4.415 4.340 0.287 0.000 0.207 28 L C 2.775 179.689 176.870 0.074 0.000 1.086 28 L CA 1.463 56.324 54.840 0.035 0.000 0.760 28 L CB -0.420 41.645 42.059 0.010 0.000 0.910 28 L HN 0.465 nan 8.230 nan 0.000 0.437 29 R N 0.089 120.620 120.500 0.053 0.000 2.066 29 R HA -0.128 4.384 4.340 0.287 0.000 0.232 29 R C 2.196 178.517 176.300 0.034 0.000 1.131 29 R CA 1.478 57.606 56.100 0.047 0.000 0.955 29 R CB -0.149 30.175 30.300 0.040 0.000 0.851 29 R HN 0.116 nan 8.270 nan 0.000 0.432 30 V N 0.489 120.422 119.914 0.032 0.000 2.358 30 V HA -0.202 4.090 4.120 0.287 0.000 0.246 30 V C 2.190 178.270 176.094 -0.023 0.000 1.047 30 V CA 2.266 64.585 62.300 0.031 0.000 1.035 30 V CB -0.524 31.340 31.823 0.067 0.000 0.658 30 V HN 0.472 nan 8.190 nan 0.000 0.452 31 T N 0.399 114.894 114.554 -0.098 0.000 2.788 31 T HA -0.108 4.414 4.350 0.287 0.000 0.268 31 T C 1.892 176.313 174.700 -0.464 0.000 1.044 31 T CA 1.494 63.402 62.100 -0.321 0.000 1.139 31 T CB -0.557 67.974 68.868 -0.561 0.000 0.867 31 T HN 0.623 nan 8.240 nan 0.000 0.454 32 G N 1.178 109.835 108.800 -0.238 0.000 2.408 32 G HA2 -0.149 3.983 3.960 0.287 0.000 0.217 32 G HA3 -0.149 3.983 3.960 0.287 0.000 0.217 32 G C 1.400 176.292 174.900 -0.012 0.000 1.150 32 G CA 0.396 45.491 45.100 -0.008 0.000 0.776 32 G HN 0.503 nan 8.290 nan 0.000 0.542 33 E N -0.233 119.966 120.200 -0.002 0.000 2.268 33 E HA -0.042 4.480 4.350 0.287 0.000 0.195 33 E C 2.182 178.822 176.600 0.067 0.000 0.995 33 E CA 1.097 57.518 56.400 0.034 0.000 0.836 33 E CB 0.089 29.817 29.700 0.047 0.000 0.763 33 E HN 0.517 nan 8.360 nan 0.000 0.491 34 V N -1.438 118.501 119.914 0.043 0.000 3.380 34 V HA 0.160 4.452 4.120 0.287 0.000 0.307 34 V C 1.729 177.857 176.094 0.058 0.000 1.434 34 V CA -0.191 62.209 62.300 0.165 0.000 1.075 34 V CB 0.036 31.949 31.823 0.150 0.000 0.954 34 V HN 0.110 nan 8.190 nan 0.000 0.444 35 R N 2.673 123.125 120.500 -0.080 0.000 2.139 35 R HA -0.211 4.301 4.340 0.287 0.000 0.243 35 R C 1.771 178.011 176.300 -0.101 0.000 1.145 35 R CA 2.141 58.171 56.100 -0.116 0.000 0.976 35 R CB -0.739 29.514 30.300 -0.078 0.000 0.866 35 R HN 0.781 nan 8.270 nan 0.000 0.449 36 E N 0.051 120.126 120.200 -0.208 0.000 2.409 36 E HA -0.168 4.355 4.350 0.287 0.000 0.198 36 E C 0.640 177.016 176.600 -0.373 0.000 1.024 36 E CA 0.819 57.022 56.400 -0.328 0.000 0.861 36 E CB -0.180 29.230 29.700 -0.485 0.000 0.788 36 E HN 0.557 nan 8.360 nan 0.000 0.521 37 Y N 1.271 121.559 120.300 -0.021 0.000 2.458 37 Y HA 0.321 5.043 4.550 0.287 0.000 0.254 37 Y C 1.257 177.137 175.900 -0.032 0.000 1.120 37 Y CA -0.414 57.674 58.100 -0.020 0.000 1.282 37 Y CB 0.413 38.861 38.460 -0.019 0.000 1.109 37 Y HN 0.114 nan 8.280 nan 0.000 0.526 38 I N -2.921 117.694 120.570 0.076 0.000 3.264 38 I HA 0.548 4.890 4.170 0.287 0.000 0.315 38 I C -0.531 175.590 176.117 0.007 0.000 1.154 38 I CA -0.923 60.392 61.300 0.026 0.000 0.962 38 I CB 2.782 40.783 38.000 0.000 0.000 1.265 38 I HN -0.090 nan 8.210 nan 0.000 0.463 39 D N -0.152 120.254 120.400 0.010 0.000 2.583 39 D HA 0.141 4.953 4.640 0.287 0.000 0.282 39 D C -0.629 175.687 176.300 0.028 0.000 1.485 39 D CA 0.035 54.050 54.000 0.025 0.000 0.834 39 D CB 0.365 41.181 40.800 0.027 0.000 1.258 39 D HN 0.599 nan 8.370 nan 0.000 0.470 40 T N 0.314 114.875 114.554 0.011 0.000 3.011 40 T HA 0.531 5.053 4.350 0.287 0.000 0.303 40 T C -0.896 173.793 174.700 -0.018 0.000 0.997 40 T CA -0.504 61.597 62.100 0.002 0.000 1.007 40 T CB 2.314 71.181 68.868 -0.002 0.000 1.017 40 T HN -0.064 nan 8.240 nan 0.000 0.443 41 V N 3.251 123.158 119.914 -0.012 0.000 2.540 41 V HA 0.533 4.825 4.120 0.287 0.000 0.302 41 V C -0.037 175.998 176.094 -0.099 0.000 1.035 41 V CA -1.014 61.268 62.300 -0.030 0.000 0.873 41 V CB 2.094 33.946 31.823 0.047 0.000 0.992 41 V HN 0.742 nan 8.190 nan 0.000 0.428 42 K N 4.907 125.237 120.400 -0.118 0.000 2.253 42 K HA 0.616 5.108 4.320 0.287 0.000 0.277 42 K C -1.132 175.361 176.600 -0.179 0.000 1.053 42 K CA -0.395 55.793 56.287 -0.165 0.000 0.892 42 K CB 0.745 33.156 32.500 -0.149 0.000 1.102 42 K HN 0.631 nan 8.250 nan 0.000 0.469 43 I N 3.765 124.194 120.570 -0.235 0.000 2.378 43 I HA 0.339 4.681 4.170 0.287 0.000 0.291 43 I C 0.580 176.598 176.117 -0.164 0.000 0.992 43 I CA -0.604 60.555 61.300 -0.235 0.000 1.154 43 I CB 1.909 39.714 38.000 -0.326 0.000 1.315 43 I HN 0.777 nan 8.210 nan 0.000 0.448 44 G N 3.470 112.224 108.800 -0.076 0.000 2.938 44 G HA2 0.271 4.403 3.960 0.287 0.000 0.258 44 G HA3 0.271 4.403 3.960 0.287 0.000 0.258 44 G C -0.110 174.827 174.900 0.063 0.000 1.356 44 G CA -0.123 44.972 45.100 -0.009 0.000 1.052 44 G HN 0.448 nan 8.290 nan 0.000 0.550 45 Y N 0.468 120.822 120.300 0.090 0.000 2.352 45 Y HA 0.063 4.783 4.550 0.284 0.000 0.292 45 Y C 0.074 175.947 175.900 -0.045 0.000 1.136 45 Y CA 0.755 58.823 58.100 -0.053 0.000 1.227 45 Y CB -1.173 37.212 38.460 -0.123 0.000 0.991 45 Y HN 0.272 nan 8.280 nan 0.000 0.545 46 P HA -0.200 nan 4.420 nan 0.000 0.215 46 P C 1.860 179.174 177.300 0.023 0.000 1.157 46 P CA 1.334 64.464 63.100 0.049 0.000 0.874 46 P CB 0.019 31.731 31.700 0.020 0.000 0.790 47 L N -1.081 120.146 121.223 0.007 0.000 2.095 47 L HA -0.036 4.476 4.340 0.287 0.000 0.204 47 L C 2.143 179.027 176.870 0.023 0.000 1.080 47 L CA 1.602 56.438 54.840 -0.007 0.000 0.759 47 L CB -1.104 40.922 42.059 -0.056 0.000 0.914 47 L HN -0.214 nan 8.230 nan 0.000 0.439 48 V N -0.074 119.874 119.914 0.056 0.000 2.343 48 V HA -0.279 4.013 4.120 0.287 0.000 0.247 48 V C 2.482 178.608 176.094 0.053 0.000 1.051 48 V CA 1.963 64.310 62.300 0.079 0.000 1.036 48 V CB -0.519 31.393 31.823 0.150 0.000 0.654 48 V HN 0.414 nan 8.190 nan 0.000 0.451 49 L N -0.582 120.670 121.223 0.048 0.000 2.376 49 L HA -0.051 4.461 4.340 0.287 0.000 0.219 49 L C 2.307 179.172 176.870 -0.008 0.000 1.133 49 L CA 0.942 55.775 54.840 -0.012 0.000 0.816 49 L CB -0.385 41.641 42.059 -0.055 0.000 0.933 49 L HN 0.287 nan 8.230 nan 0.000 0.449 50 S N -0.996 114.709 115.700 0.008 0.000 2.456 50 S HA 0.025 4.667 4.470 0.287 0.000 0.224 50 S C 1.503 176.112 174.600 0.014 0.000 1.035 50 S CA 0.517 58.721 58.200 0.007 0.000 0.940 50 S CB 0.285 63.489 63.200 0.007 0.000 0.799 50 S HN 0.353 nan 8.310 nan 0.000 0.508 51 E N 0.183 120.398 120.200 0.025 0.000 2.572 51 E HA 0.347 4.869 4.350 0.287 0.000 0.220 51 E C 0.748 177.370 176.600 0.037 0.000 0.945 51 E CA 0.295 56.716 56.400 0.035 0.000 1.070 51 E CB 1.094 30.826 29.700 0.053 0.000 1.090 51 E HN 0.387 nan 8.360 nan 0.000 0.506 52 G N 1.696 110.516 108.800 0.033 0.000 2.663 52 G HA2 -0.200 3.932 3.960 0.287 0.000 0.686 52 G HA3 -0.200 3.932 3.960 0.287 0.000 0.686 52 G C 0.526 175.457 174.900 0.051 0.000 1.246 52 G CA -0.203 44.917 45.100 0.035 0.000 0.795 52 G HN -0.071 nan 8.290 nan 0.000 0.627 53 M N 0.291 119.924 119.600 0.056 0.000 2.460 53 M HA -0.007 4.645 4.480 0.287 0.000 0.263 53 M C 1.740 178.081 176.300 0.068 0.000 1.071 53 M CA 1.303 56.649 55.300 0.077 0.000 1.096 53 M CB -0.848 31.803 32.600 0.085 0.000 1.408 53 M HN 0.587 nan 8.290 nan 0.000 0.463 54 D N 0.344 120.780 120.400 0.060 0.000 2.350 54 D HA -0.085 4.727 4.640 0.287 0.000 0.216 54 D C 1.756 178.107 176.300 0.084 0.000 0.968 54 D CA 0.524 54.562 54.000 0.063 0.000 0.894 54 D CB -0.161 40.670 40.800 0.051 0.000 0.909 54 D HN 0.274 nan 8.370 nan 0.000 0.520 55 I N 0.652 121.277 120.570 0.091 0.000 2.454 55 I HA -0.173 4.169 4.170 0.287 0.000 0.254 55 I C 1.911 178.123 176.117 0.157 0.000 1.156 55 I CA 0.741 62.128 61.300 0.144 0.000 1.433 55 I CB -0.016 38.046 38.000 0.104 0.000 1.082 55 I HN -0.050 nan 8.210 nan 0.000 0.432 56 I N 0.107 120.717 120.570 0.065 0.000 2.202 56 I HA -0.264 4.079 4.170 0.287 0.000 0.242 56 I C 2.565 178.759 176.117 0.127 0.000 1.091 56 I CA 1.294 62.619 61.300 0.042 0.000 1.368 56 I CB -0.706 37.302 38.000 0.013 0.000 1.058 56 I HN 0.235 nan 8.210 nan 0.000 0.410 57 A N 0.407 123.290 122.820 0.104 0.000 1.933 57 A HA -0.260 4.232 4.320 0.287 0.000 0.218 57 A C 2.180 179.827 177.584 0.105 0.000 1.175 57 A CA 1.978 54.069 52.037 0.091 0.000 0.628 57 A CB -0.536 18.501 19.000 0.062 0.000 0.814 57 A HN 0.428 nan 8.150 nan 0.000 0.444 58 E N -0.577 119.706 120.200 0.138 0.000 2.085 58 E HA -0.177 4.345 4.350 0.287 0.000 0.194 58 E C 1.499 178.160 176.600 0.102 0.000 0.994 58 E CA 1.496 57.961 56.400 0.108 0.000 0.801 58 E CB -0.470 29.322 29.700 0.153 0.000 0.743 58 E HN 0.537 nan 8.360 nan 0.000 0.453 59 F N 0.614 120.586 119.950 0.037 0.000 2.146 59 F HA -0.007 4.693 4.527 0.288 0.000 0.298 59 F C 2.390 178.242 175.800 0.086 0.000 1.096 59 F CA 1.336 59.422 58.000 0.144 0.000 1.275 59 F CB -0.265 38.872 39.000 0.229 0.000 1.008 59 F HN -0.008 nan 8.300 nan 0.000 0.480 60 R N -0.084 120.554 120.500 0.229 0.000 2.115 60 R HA -0.155 4.357 4.340 0.287 0.000 0.230 60 R C 2.205 178.519 176.300 0.023 0.000 1.111 60 R CA 1.334 57.509 56.100 0.125 0.000 0.976 60 R CB -0.295 30.063 30.300 0.097 0.000 0.870 60 R HN 0.225 nan 8.270 nan 0.000 0.445 61 K N 0.385 120.768 120.400 -0.029 0.000 2.062 61 K HA -0.065 4.427 4.320 0.287 0.000 0.205 61 K C 2.097 178.579 176.600 -0.197 0.000 1.051 61 K CA 0.888 57.123 56.287 -0.086 0.000 0.941 61 K CB 0.220 32.675 32.500 -0.075 0.000 0.719 61 K HN -0.043 nan 8.250 nan 0.000 0.440 62 R N -0.503 119.764 120.500 -0.389 0.000 2.075 62 R HA -0.021 4.491 4.340 0.287 0.000 0.226 62 R C 1.734 177.555 176.300 -0.798 0.000 1.114 62 R CA 1.247 56.886 56.100 -0.767 0.000 0.972 62 R CB -0.089 29.385 30.300 -1.377 0.000 0.869 62 R HN 0.256 nan 8.270 nan 0.000 0.437 63 F N -1.775 118.139 119.950 -0.061 0.000 2.752 63 F HA 0.334 5.033 4.527 0.287 0.000 0.310 63 F C 1.498 177.297 175.800 -0.002 0.000 1.097 63 F CA 0.250 58.227 58.000 -0.039 0.000 1.238 63 F CB -0.145 38.828 39.000 -0.045 0.000 1.061 63 F HN 0.169 nan 8.300 nan 0.000 0.591 64 G N 0.900 109.782 108.800 0.136 0.000 2.175 64 G HA2 -0.371 3.761 3.960 0.287 0.000 0.265 64 G HA3 -0.371 3.761 3.960 0.287 0.000 0.265 64 G C 0.648 175.621 174.900 0.122 0.000 0.979 64 G CA 0.192 45.350 45.100 0.097 0.000 0.663 64 G HN 0.622 nan 8.290 nan 0.000 0.533 65 C N -0.964 118.451 119.300 0.191 0.000 2.745 65 C HA 0.712 5.344 4.460 0.287 0.000 0.387 65 C C 1.254 176.311 174.990 0.110 0.000 1.312 65 C CA -1.095 58.013 59.018 0.150 0.000 2.204 65 C CB 0.368 28.220 27.740 0.187 0.000 2.686 65 C HN 0.727 nan 8.230 nan 0.000 0.705 66 R N 1.078 121.619 120.500 0.068 0.000 2.441 66 R HA 0.573 5.085 4.340 0.287 0.000 0.284 66 R C -0.776 175.540 176.300 0.028 0.000 1.070 66 R CA -0.444 55.679 56.100 0.039 0.000 1.047 66 R CB 0.344 30.656 30.300 0.021 0.000 1.016 66 R HN 0.749 nan 8.270 nan 0.000 0.477 67 I N 6.353 126.927 120.570 0.007 0.000 2.418 67 I HA 0.302 4.644 4.170 0.287 0.000 0.287 67 I C -0.184 175.882 176.117 -0.085 0.000 1.008 67 I CA -0.699 60.576 61.300 -0.042 0.000 1.104 67 I CB 1.642 39.618 38.000 -0.039 0.000 1.264 67 I HN 0.608 nan 8.210 nan 0.000 0.438 68 I N 5.204 125.683 120.570 -0.153 0.000 2.330 68 I HA 0.403 4.745 4.170 0.287 0.000 0.289 68 I C 0.625 176.550 176.117 -0.320 0.000 1.001 68 I CA -0.621 60.550 61.300 -0.216 0.000 1.193 68 I CB 1.737 39.552 38.000 -0.308 0.000 1.345 68 I HN 0.625 nan 8.210 nan 0.000 0.461 69 A N 4.593 127.157 122.820 -0.427 0.000 2.376 69 A HA 0.156 4.648 4.320 0.287 0.000 0.298 69 A C -0.041 177.069 177.584 -0.790 0.000 1.271 69 A CA -0.270 51.263 52.037 -0.840 0.000 0.926 69 A CB -0.120 18.118 19.000 -1.270 0.000 1.141 69 A HN 0.686 nan 8.150 nan 0.000 0.539 70 D N 2.929 123.000 120.400 -0.548 0.000 2.517 70 D HA 0.264 5.076 4.640 0.287 0.000 0.220 70 D C -0.335 175.883 176.300 -0.138 0.000 1.158 70 D CA -0.210 53.614 54.000 -0.293 0.000 0.992 70 D CB -0.317 40.373 40.800 -0.182 0.000 1.058 70 D HN 0.317 nan 8.370 nan 0.000 0.516 71 F N 1.830 121.554 119.950 -0.375 0.000 2.653 71 F HA 0.199 4.896 4.527 0.285 0.000 0.304 71 F C 1.095 176.850 175.800 -0.074 0.000 1.092 71 F CA -0.585 57.123 58.000 -0.486 0.000 1.279 71 F CB -0.161 38.579 39.000 -0.432 0.000 1.044 71 F HN 0.173 nan 8.300 nan 0.000 0.564 72 K N 0.656 121.108 120.400 0.087 0.000 3.213 72 K HA -0.179 4.313 4.320 0.287 0.000 0.266 72 K C -0.167 176.569 176.600 0.227 0.000 0.911 72 K CA 0.166 56.489 56.287 0.061 0.000 0.684 72 K CB -2.282 30.297 32.500 0.130 0.000 1.402 72 K HN 0.058 nan 8.250 nan 0.000 0.465 73 V N 0.201 120.229 119.914 0.190 0.000 2.583 73 V HA 0.054 4.346 4.120 0.287 0.000 0.302 73 V C 1.271 177.499 176.094 0.223 0.000 1.033 73 V CA 1.193 63.613 62.300 0.199 0.000 1.194 73 V CB 0.665 32.573 31.823 0.142 0.000 0.879 73 V HN 0.530 nan 8.190 nan 0.000 0.482 74 A N 3.784 126.722 122.820 0.196 0.000 3.339 74 A HA 0.415 4.907 4.320 0.287 0.000 0.219 74 A C -0.187 177.458 177.584 0.101 0.000 0.974 74 A CA -0.447 51.693 52.037 0.171 0.000 1.050 74 A CB 0.054 19.161 19.000 0.178 0.000 1.271 74 A HN 0.728 nan 8.150 nan 0.000 0.565 75 D N 0.044 120.496 120.400 0.087 0.000 2.650 75 D HA 0.546 5.358 4.640 0.287 0.000 0.255 75 D C 0.509 176.838 176.300 0.049 0.000 1.135 75 D CA -0.336 53.697 54.000 0.056 0.000 1.099 75 D CB 1.524 42.352 40.800 0.045 0.000 1.273 75 D HN 0.474 nan 8.370 nan 0.000 0.628 76 I N -1.962 118.628 120.570 0.034 0.000 3.004 76 I HA 0.235 4.577 4.170 0.287 0.000 0.287 76 I C -1.832 174.305 176.117 0.033 0.000 1.144 76 I CA -1.404 59.913 61.300 0.029 0.000 1.353 76 I CB 0.359 38.370 38.000 0.019 0.000 1.417 76 I HN 0.108 nan 8.210 nan 0.000 0.602 77 P HA -0.175 nan 4.420 nan 0.000 0.215 77 P C 1.116 178.434 177.300 0.031 0.000 1.157 77 P CA 1.637 64.756 63.100 0.032 0.000 0.874 77 P CB 0.104 31.820 31.700 0.026 0.000 0.790 78 E N -1.149 119.066 120.200 0.024 0.000 2.058 78 E HA -0.143 4.379 4.350 0.287 0.000 0.194 78 E C 2.050 178.664 176.600 0.024 0.000 0.997 78 E CA 1.756 58.169 56.400 0.022 0.000 0.801 78 E CB -1.552 28.158 29.700 0.016 0.000 0.746 78 E HN 0.235 nan 8.360 nan 0.000 0.450 79 T N 0.768 115.336 114.554 0.023 0.000 2.812 79 T HA -0.060 4.462 4.350 0.287 0.000 0.264 79 T C 1.502 176.221 174.700 0.032 0.000 1.042 79 T CA 1.068 63.182 62.100 0.023 0.000 1.140 79 T CB -0.282 68.597 68.868 0.018 0.000 0.870 79 T HN 0.066 nan 8.240 nan 0.000 0.445 80 N N 1.224 119.948 118.700 0.041 0.000 2.094 80 N HA -0.112 4.800 4.740 0.287 0.000 0.191 80 N C 1.793 177.329 175.510 0.044 0.000 1.023 80 N CA 1.086 54.166 53.050 0.050 0.000 0.857 80 N CB -0.290 38.231 38.487 0.058 0.000 1.013 80 N HN 0.566 nan 8.380 nan 0.000 0.426 81 E N 0.821 121.046 120.200 0.043 0.000 2.051 81 E HA -0.174 4.348 4.350 0.287 0.000 0.192 81 E C 1.447 178.071 176.600 0.040 0.000 0.991 81 E CA 1.156 57.584 56.400 0.047 0.000 0.799 81 E CB 0.106 29.832 29.700 0.043 0.000 0.748 81 E HN 0.323 nan 8.360 nan 0.000 0.449 82 K N 0.170 120.588 120.400 0.031 0.000 2.057 82 K HA -0.114 4.378 4.320 0.287 0.000 0.207 82 K C 2.248 178.860 176.600 0.020 0.000 1.049 82 K CA 1.338 57.640 56.287 0.026 0.000 0.931 82 K CB -0.139 32.373 32.500 0.020 0.000 0.714 82 K HN 0.235 nan 8.250 nan 0.000 0.440 83 I N 0.880 121.463 120.570 0.022 0.000 2.226 83 I HA -0.356 3.986 4.170 0.287 0.000 0.245 83 I C 2.412 178.516 176.117 -0.023 0.000 1.100 83 I CA 1.003 62.321 61.300 0.030 0.000 1.374 83 I CB -0.404 37.635 38.000 0.066 0.000 1.057 83 I HN 0.254 nan 8.210 nan 0.000 0.413 84 C N 0.465 119.723 119.300 -0.070 0.000 2.440 84 C HA -0.103 4.529 4.460 0.287 0.000 0.278 84 C C 2.906 177.744 174.990 -0.253 0.000 1.295 84 C CA 0.624 59.478 59.018 -0.273 0.000 1.738 84 C CB -1.205 26.478 27.740 -0.095 0.000 1.987 84 C HN 0.413 nan 8.230 nan 0.000 0.492 85 R N 1.079 121.570 120.500 -0.015 0.000 2.073 85 R HA -0.102 4.410 4.340 0.287 0.000 0.234 85 R C 2.429 178.754 176.300 0.042 0.000 1.134 85 R CA 1.653 57.797 56.100 0.072 0.000 0.952 85 R CB -0.542 29.802 30.300 0.073 0.000 0.850 85 R HN 0.538 nan 8.270 nan 0.000 0.433 86 A N 0.361 123.189 122.820 0.014 0.000 1.933 86 A HA -0.143 4.349 4.320 0.287 0.000 0.218 86 A C 2.154 179.757 177.584 0.032 0.000 1.175 86 A CA 1.872 53.928 52.037 0.032 0.000 0.628 86 A CB -0.686 18.335 19.000 0.035 0.000 0.814 86 A HN 0.276 nan 8.150 nan 0.000 0.444 87 T N -0.498 114.030 114.554 -0.043 0.000 2.777 87 T HA -0.062 4.460 4.350 0.287 0.000 0.266 87 T C 1.419 176.061 174.700 -0.096 0.000 1.040 87 T CA 1.495 63.543 62.100 -0.087 0.000 1.141 87 T CB -0.381 68.320 68.868 -0.278 0.000 0.868 87 T HN 0.408 nan 8.240 nan 0.000 0.444 88 F N 1.575 121.544 119.950 0.031 0.000 2.325 88 F HA 0.197 4.896 4.527 0.286 0.000 0.299 88 F C 2.180 177.990 175.800 0.018 0.000 1.090 88 F CA 0.083 58.088 58.000 0.009 0.000 1.392 88 F CB -0.511 38.492 39.000 0.006 0.000 1.053 88 F HN 0.086 nan 8.300 nan 0.000 0.521 89 K N 0.064 120.573 120.400 0.181 0.000 2.148 89 K HA -0.032 4.460 4.320 0.287 0.000 0.204 89 K C 2.103 178.761 176.600 0.096 0.000 1.050 89 K CA 1.040 57.398 56.287 0.118 0.000 0.942 89 K CB -0.323 32.229 32.500 0.086 0.000 0.724 89 K HN 0.188 nan 8.250 nan 0.000 0.446 90 A N 0.300 123.176 122.820 0.094 0.000 2.206 90 A HA 0.113 4.605 4.320 0.287 0.000 0.211 90 A C 1.423 179.053 177.584 0.077 0.000 1.158 90 A CA 1.091 53.176 52.037 0.079 0.000 0.761 90 A CB -0.278 18.771 19.000 0.082 0.000 0.801 90 A HN 0.436 nan 8.150 nan 0.000 0.473 91 G N -2.401 106.458 108.800 0.098 0.000 2.179 91 G HA2 0.145 4.277 3.960 0.287 0.000 0.220 91 G HA3 0.145 4.277 3.960 0.287 0.000 0.220 91 G C 0.392 175.346 174.900 0.090 0.000 0.990 91 G CA 0.114 45.266 45.100 0.086 0.000 0.646 91 G HN 1.537 nan 8.290 nan 0.000 0.517 92 A N 0.318 123.206 122.820 0.113 0.000 2.477 92 A HA 0.522 5.014 4.320 0.287 0.000 0.246 92 A C 1.164 178.858 177.584 0.184 0.000 1.078 92 A CA 0.871 52.964 52.037 0.093 0.000 0.770 92 A CB 0.294 19.291 19.000 -0.005 0.000 1.011 92 A HN 0.226 nan 8.150 nan 0.000 0.494 93 D N 0.657 121.110 120.400 0.088 0.000 2.271 93 D HA 0.278 5.090 4.640 0.287 0.000 0.206 93 D C 0.708 177.059 176.300 0.085 0.000 0.967 93 D CA 1.681 55.709 54.000 0.046 0.000 0.867 93 D CB 0.334 41.145 40.800 0.019 0.000 0.960 93 D HN 0.711 nan 8.370 nan 0.000 0.509 94 A N 0.099 123.028 122.820 0.182 0.000 2.602 94 A HA 0.686 5.178 4.320 0.287 0.000 0.290 94 A C -1.578 176.134 177.584 0.212 0.000 1.114 94 A CA -0.586 51.620 52.037 0.280 0.000 0.683 94 A CB 1.861 21.063 19.000 0.337 0.000 1.281 94 A HN 0.065 nan 8.150 nan 0.000 0.416 95 I N 0.335 121.042 120.570 0.228 0.000 2.769 95 I HA 0.585 4.927 4.170 0.287 0.000 0.298 95 I C -1.529 174.618 176.117 0.050 0.000 1.128 95 I CA -1.105 60.176 61.300 -0.031 0.000 1.031 95 I CB 1.730 39.634 38.000 -0.161 0.000 1.235 95 I HN 0.618 nan 8.210 nan 0.000 0.423 96 I N 7.029 127.561 120.570 -0.063 0.000 2.331 96 I HA 0.398 4.740 4.170 0.287 0.000 0.292 96 I C -0.771 175.349 176.117 0.005 0.000 0.998 96 I CA -0.671 60.630 61.300 0.001 0.000 1.267 96 I CB 1.590 39.538 38.000 -0.086 0.000 1.386 96 I HN 0.174 nan 8.210 nan 0.000 0.476 97 V N 5.440 125.379 119.914 0.041 0.000 2.604 97 V HA 0.333 4.625 4.120 0.287 0.000 0.305 97 V C 0.008 176.144 176.094 0.071 0.000 1.043 97 V CA -0.848 61.491 62.300 0.065 0.000 0.888 97 V CB 1.755 33.629 31.823 0.085 0.000 0.995 97 V HN 0.560 nan 8.190 nan 0.000 0.429 98 H N 2.349 121.490 119.070 0.117 0.000 2.707 98 H HA 0.222 4.953 4.556 0.292 0.000 0.359 98 H C 1.042 176.458 175.328 0.146 0.000 1.113 98 H CA 0.914 57.047 56.048 0.140 0.000 1.422 98 H CB 1.908 31.759 29.762 0.149 0.000 1.443 98 H HN 0.842 nan 8.280 nan 0.000 0.591 99 G N 2.551 111.556 108.800 0.343 0.000 2.719 99 G HA2 -0.159 3.973 3.960 0.287 0.000 0.211 99 G HA3 -0.159 3.973 3.960 0.287 0.000 0.211 99 G C 1.421 176.461 174.900 0.234 0.000 1.140 99 G CA -0.222 45.021 45.100 0.239 0.000 0.790 99 G HN 0.527 nan 8.290 nan 0.000 0.529 100 F N 2.465 122.492 119.950 0.128 0.000 2.154 100 F HA -0.017 4.604 4.527 0.157 0.000 0.301 100 F C 0.051 175.867 175.800 0.027 0.000 1.087 100 F CA 1.194 59.228 58.000 0.056 0.000 1.274 100 F CB -0.573 38.425 39.000 -0.004 0.000 1.009 100 F HN 0.131 nan 8.300 nan 0.000 0.485 101 P HA 0.160 nan 4.420 nan 0.000 0.234 101 P C -0.071 177.239 177.300 0.015 0.000 1.167 101 P CA 1.225 64.374 63.100 0.081 0.000 0.763 101 P CB -0.181 31.582 31.700 0.106 0.000 0.835 102 G N -1.516 107.287 108.800 0.004 0.000 2.497 102 G HA2 0.089 4.221 3.960 0.287 0.000 0.686 102 G HA3 0.089 4.221 3.960 0.287 0.000 0.686 102 G C 0.699 175.610 174.900 0.018 0.000 1.288 102 G CA -0.469 44.624 45.100 -0.012 0.000 0.899 102 G HN 0.079 nan 8.290 nan 0.000 0.608 103 A N -0.132 122.694 122.820 0.010 0.000 1.902 103 A HA 0.046 4.538 4.320 0.287 0.000 0.217 103 A C 2.194 179.793 177.584 0.023 0.000 1.181 103 A CA 2.698 54.747 52.037 0.020 0.000 0.623 103 A CB -0.626 18.383 19.000 0.013 0.000 0.818 103 A HN 1.463 nan 8.150 nan 0.000 0.443 104 D N -0.152 120.259 120.400 0.018 0.000 2.144 104 D HA -0.101 4.711 4.640 0.287 0.000 0.199 104 D C 1.813 178.132 176.300 0.030 0.000 0.984 104 D CA 1.685 55.698 54.000 0.021 0.000 0.834 104 D CB -0.940 39.869 40.800 0.015 0.000 0.955 104 D HN 0.303 nan 8.370 nan 0.000 0.465 105 S N -0.317 115.405 115.700 0.036 0.000 2.383 105 S HA -0.055 4.587 4.470 0.287 0.000 0.227 105 S C 2.212 176.847 174.600 0.058 0.000 1.026 105 S CA 0.777 59.006 58.200 0.050 0.000 0.981 105 S CB -0.167 63.070 63.200 0.060 0.000 0.818 105 S HN 0.205 nan 8.310 nan 0.000 0.472 106 V N 1.873 121.821 119.914 0.056 0.000 2.379 106 V HA -0.087 4.205 4.120 0.287 0.000 0.245 106 V C 2.479 178.599 176.094 0.043 0.000 1.044 106 V CA 1.642 63.975 62.300 0.055 0.000 1.036 106 V CB -0.588 31.265 31.823 0.050 0.000 0.664 106 V HN 0.276 nan 8.190 nan 0.000 0.453 107 R N 1.504 122.026 120.500 0.036 0.000 2.105 107 R HA -0.117 4.395 4.340 0.287 0.000 0.239 107 R C 2.127 178.449 176.300 0.037 0.000 1.135 107 R CA 1.949 58.067 56.100 0.030 0.000 0.967 107 R CB -1.068 29.246 30.300 0.024 0.000 0.861 107 R HN 0.432 nan 8.270 nan 0.000 0.442 108 A N -0.316 122.529 122.820 0.042 0.000 1.908 108 A HA -0.208 4.284 4.320 0.287 0.000 0.218 108 A C 2.540 180.162 177.584 0.063 0.000 1.181 108 A CA 1.794 53.859 52.037 0.047 0.000 0.627 108 A CB -1.107 17.921 19.000 0.046 0.000 0.818 108 A HN 0.566 nan 8.150 nan 0.000 0.445 109 C N -0.970 118.372 119.300 0.070 0.000 2.466 109 C HA 0.032 4.664 4.460 0.287 0.000 0.278 109 C C 2.606 177.662 174.990 0.110 0.000 1.288 109 C CA 0.795 59.871 59.018 0.097 0.000 1.722 109 C CB -1.499 26.295 27.740 0.090 0.000 2.017 109 C HN 0.629 nan 8.230 nan 0.000 0.488 110 L N 1.466 122.728 121.223 0.066 0.000 2.079 110 L HA -0.175 4.337 4.340 0.287 0.000 0.210 110 L C 2.379 179.273 176.870 0.040 0.000 1.081 110 L CA 1.363 56.227 54.840 0.041 0.000 0.752 110 L CB -0.764 41.303 42.059 0.014 0.000 0.896 110 L HN 0.449 nan 8.230 nan 0.000 0.433 111 N N -0.151 118.576 118.700 0.046 0.000 2.084 111 N HA -0.145 4.767 4.740 0.287 0.000 0.190 111 N C 1.892 177.434 175.510 0.054 0.000 1.030 111 N CA 1.414 54.488 53.050 0.039 0.000 0.849 111 N CB -0.520 37.990 38.487 0.038 0.000 1.012 111 N HN 0.148 nan 8.380 nan 0.000 0.423 112 V N 1.737 121.710 119.914 0.099 0.000 2.358 112 V HA -0.156 4.136 4.120 0.287 0.000 0.246 112 V C 2.497 178.674 176.094 0.138 0.000 1.047 112 V CA 1.674 64.064 62.300 0.149 0.000 1.035 112 V CB -1.019 30.936 31.823 0.220 0.000 0.658 112 V HN 0.280 nan 8.190 nan 0.000 0.452 113 A N -0.207 122.696 122.820 0.137 0.000 1.902 113 A HA -0.288 4.204 4.320 0.287 0.000 0.217 113 A C 2.306 179.793 177.584 -0.161 0.000 1.181 113 A CA 2.065 54.039 52.037 -0.105 0.000 0.623 113 A CB -0.526 18.465 19.000 -0.016 0.000 0.818 113 A HN 0.625 nan 8.150 nan 0.000 0.443 114 E N -0.385 119.775 120.200 -0.068 0.000 2.077 114 E HA -0.253 4.269 4.350 0.287 0.000 0.193 114 E C 2.016 178.576 176.600 -0.065 0.000 0.989 114 E CA 1.366 57.726 56.400 -0.068 0.000 0.800 114 E CB -0.154 29.525 29.700 -0.035 0.000 0.746 114 E HN 0.771 nan 8.360 nan 0.000 0.452 115 E N -0.337 119.840 120.200 -0.039 0.000 2.150 115 E HA -0.149 4.373 4.350 0.287 0.000 0.193 115 E C 1.575 178.147 176.600 -0.046 0.000 0.985 115 E CA 1.032 57.417 56.400 -0.025 0.000 0.814 115 E CB 0.087 29.794 29.700 0.010 0.000 0.752 115 E HN 0.330 nan 8.360 nan 0.000 0.466 116 M N -0.730 118.814 119.600 -0.094 0.000 2.356 116 M HA 0.236 4.888 4.480 0.287 0.000 0.262 116 M C 0.712 176.887 176.300 -0.209 0.000 1.097 116 M CA 0.461 55.683 55.300 -0.130 0.000 0.991 116 M CB 1.426 33.958 32.600 -0.113 0.000 1.450 116 M HN 0.208 nan 8.290 nan 0.000 0.495 117 G N 2.445 111.124 108.800 -0.201 0.000 2.298 117 G HA2 -0.203 3.929 3.960 0.287 0.000 0.287 117 G HA3 -0.203 3.929 3.960 0.287 0.000 0.287 117 G C -0.276 174.458 174.900 -0.276 0.000 1.075 117 G CA -0.053 44.932 45.100 -0.191 0.000 0.960 117 G HN 0.353 nan 8.290 nan 0.000 0.502 118 R N -0.787 119.467 120.500 -0.409 0.000 2.950 118 R HA 0.769 5.281 4.340 0.287 0.000 0.253 118 R C -0.252 175.874 176.300 -0.289 0.000 1.168 118 R CA -0.927 54.880 56.100 -0.489 0.000 1.014 118 R CB 0.764 30.323 30.300 -1.236 0.000 1.228 118 R HN 0.280 nan 8.270 nan 0.000 0.487 119 E N 0.518 120.625 120.200 -0.155 0.000 2.227 119 E HA 0.447 4.969 4.350 0.287 0.000 0.268 119 E C -0.797 175.843 176.600 0.067 0.000 0.907 119 E CA -0.964 55.394 56.400 -0.070 0.000 0.786 119 E CB 2.738 32.390 29.700 -0.081 0.000 1.191 119 E HN 0.109 nan 8.360 nan 0.000 0.411 120 V N 2.830 122.734 119.914 -0.017 0.000 2.459 120 V HA 0.379 4.671 4.120 0.287 0.000 0.295 120 V C -0.722 175.317 176.094 -0.091 0.000 1.029 120 V CA -0.577 61.754 62.300 0.051 0.000 0.874 120 V CB 0.739 32.576 31.823 0.022 0.000 0.985 120 V HN 0.489 nan 8.190 nan 0.000 0.438 121 F N 4.775 124.701 119.950 -0.039 0.000 2.427 121 F HA 0.548 5.245 4.527 0.284 0.000 0.346 121 F C -0.115 175.633 175.800 -0.088 0.000 1.120 121 F CA -0.547 57.414 58.000 -0.064 0.000 1.033 121 F CB 1.761 40.755 39.000 -0.011 0.000 1.126 121 F HN 0.307 nan 8.300 nan 0.000 0.462 122 L N 5.890 127.080 121.223 -0.055 0.000 2.257 122 L HA 0.465 4.977 4.340 0.287 0.000 0.290 122 L C -1.000 175.941 176.870 0.119 0.000 1.044 122 L CA -0.661 54.173 54.840 -0.010 0.000 0.810 122 L CB 0.800 42.781 42.059 -0.130 0.000 1.193 122 L HN 0.515 nan 8.230 nan 0.000 0.425 123 L N 5.269 126.556 121.223 0.107 0.000 2.278 123 L HA 0.380 4.892 4.340 0.287 0.000 0.287 123 L C 1.076 178.060 176.870 0.189 0.000 1.072 123 L CA 0.853 55.757 54.840 0.107 0.000 0.819 123 L CB 0.867 42.887 42.059 -0.065 0.000 1.176 123 L HN 0.924 nan 8.230 nan 0.000 0.435 124 T N 0.929 115.609 114.554 0.211 0.000 2.990 124 T HA 0.188 4.710 4.350 0.287 0.000 0.237 124 T C 0.508 175.327 174.700 0.198 0.000 1.009 124 T CA 0.076 62.307 62.100 0.219 0.000 1.195 124 T CB -0.141 68.848 68.868 0.201 0.000 0.885 124 T HN 0.559 nan 8.240 nan 0.000 0.424 125 E N 0.118 120.410 120.200 0.153 0.000 2.222 125 E HA 0.541 5.063 4.350 0.287 0.000 0.267 125 E C -1.052 175.623 176.600 0.125 0.000 0.884 125 E CA -0.699 55.776 56.400 0.126 0.000 0.764 125 E CB 1.747 31.493 29.700 0.076 0.000 1.169 125 E HN 0.344 nan 8.360 nan 0.000 0.413 126 M N 1.625 121.308 119.600 0.137 0.000 2.368 126 M HA 0.150 4.802 4.480 0.287 0.000 0.311 126 M C 1.251 177.629 176.300 0.130 0.000 1.168 126 M CA -0.229 55.181 55.300 0.184 0.000 1.044 126 M CB 1.477 34.287 32.600 0.350 0.000 1.506 126 M HN 0.657 nan 8.290 nan 0.000 0.475 127 S N -1.050 114.760 115.700 0.184 0.000 2.501 127 S HA -0.004 4.638 4.470 0.287 0.000 0.220 127 S C 0.609 175.277 174.600 0.114 0.000 0.997 127 S CA -0.072 58.200 58.200 0.120 0.000 0.919 127 S CB -0.472 62.793 63.200 0.109 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 0.918 120.003 119.070 0.024 0.000 2.546 128 H HA 0.424 5.152 4.556 0.288 0.000 0.365 128 H C -2.350 172.980 175.328 0.003 0.000 1.220 128 H CA -1.922 54.135 56.048 0.015 0.000 1.386 128 H CB -0.375 29.399 29.762 0.020 0.000 1.510 128 H HN -0.094 nan 8.280 nan 0.000 0.591 129 P HA -0.121 nan 4.420 nan 0.000 0.216 129 P C 1.721 178.875 177.300 -0.242 0.000 1.153 129 P CA 2.441 65.464 63.100 -0.129 0.000 0.858 129 P CB -0.385 31.294 31.700 -0.035 0.000 0.789 130 G N -0.217 108.429 108.800 -0.256 0.000 2.501 130 G HA2 -0.225 3.908 3.960 0.287 0.000 0.220 130 G HA3 -0.225 3.908 3.960 0.287 0.000 0.220 130 G C 1.554 176.229 174.900 -0.376 0.000 1.114 130 G CA 0.719 45.690 45.100 -0.214 0.000 0.757 130 G HN 0.346 nan 8.290 nan 0.000 0.559 131 A N 0.824 123.201 122.820 -0.738 0.000 2.070 131 A HA -0.004 4.488 4.320 0.287 0.000 0.220 131 A C 2.093 179.546 177.584 -0.219 0.000 1.159 131 A CA 1.604 53.389 52.037 -0.420 0.000 0.656 131 A CB -0.247 18.523 19.000 -0.383 0.000 0.800 131 A HN 0.500 nan 8.150 nan 0.000 0.453 132 E N -0.603 119.462 120.200 -0.225 0.000 2.274 132 E HA -0.112 4.410 4.350 0.287 0.000 0.194 132 E C 1.891 178.366 176.600 -0.208 0.000 0.996 132 E CA 0.912 57.212 56.400 -0.165 0.000 0.840 132 E CB -0.247 29.367 29.700 -0.144 0.000 0.772 132 E HN 0.692 nan 8.360 nan 0.000 0.491 133 M N -0.505 118.901 119.600 -0.323 0.000 2.067 133 M HA -0.117 4.536 4.480 0.287 0.000 0.260 133 M C 1.235 177.094 176.300 -0.735 0.000 1.069 133 M CA 1.785 56.709 55.300 -0.626 0.000 1.117 133 M CB -0.001 32.061 32.600 -0.896 0.000 1.334 133 M HN 0.123 nan 8.290 nan 0.000 0.407 134 F N -1.831 118.094 119.950 -0.042 0.000 2.658 134 F HA 0.257 4.862 4.527 0.132 0.000 0.293 134 F C 1.832 177.668 175.800 0.059 0.000 0.986 134 F CA -0.321 57.685 58.000 0.010 0.000 1.182 134 F CB -0.357 38.604 39.000 -0.064 0.000 0.965 134 F HN -0.103 nan 8.300 nan 0.000 0.659 135 I N 0.433 121.060 120.570 0.094 0.000 2.142 135 I HA -0.303 4.039 4.170 0.287 0.000 0.240 135 I C 2.571 178.788 176.117 0.167 0.000 1.078 135 I CA 1.658 63.028 61.300 0.116 0.000 1.343 135 I CB -0.470 37.542 38.000 0.021 0.000 1.046 135 I HN 0.241 nan 8.210 nan 0.000 0.405 136 Q N 1.006 120.849 119.800 0.072 0.000 2.112 136 Q HA -0.214 4.298 4.340 0.287 0.000 0.206 136 Q C 2.182 178.228 176.000 0.077 0.000 0.987 136 Q CA 2.072 57.906 55.803 0.052 0.000 0.858 136 Q CB -0.348 28.387 28.738 -0.006 0.000 0.905 136 Q HN 0.589 nan 8.270 nan 0.000 0.420 137 G N -0.547 108.310 108.800 0.096 0.000 2.470 137 G HA2 -0.135 3.997 3.960 0.287 0.000 0.220 137 G HA3 -0.135 3.997 3.960 0.287 0.000 0.220 137 G C 1.132 176.102 174.900 0.117 0.000 1.121 137 G CA 0.768 45.925 45.100 0.096 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.553 138 A N -0.017 122.911 122.820 0.181 0.000 2.288 138 A HA 0.704 5.196 4.320 0.287 0.000 0.216 138 A C 2.474 180.142 177.584 0.139 0.000 1.199 138 A CA 1.206 53.335 52.037 0.154 0.000 0.891 138 A CB -0.121 18.998 19.000 0.199 0.000 0.923 138 A HN 0.505 nan 8.150 nan 0.000 0.500 139 A N 1.116 124.024 122.820 0.146 0.000 1.903 139 A HA -0.270 4.222 4.320 0.287 0.000 0.219 139 A C 1.688 179.320 177.584 0.080 0.000 1.191 139 A CA 2.294 54.405 52.037 0.124 0.000 0.638 139 A CB -0.656 18.402 19.000 0.097 0.000 0.823 139 A HN 0.415 nan 8.150 nan 0.000 0.451 140 D N -1.001 119.428 120.400 0.048 0.000 2.117 140 D HA -0.135 4.677 4.640 0.287 0.000 0.197 140 D C 1.934 178.251 176.300 0.028 0.000 0.987 140 D CA 1.492 55.505 54.000 0.021 0.000 0.829 140 D CB -0.330 40.473 40.800 0.006 0.000 0.961 140 D HN 0.722 nan 8.370 nan 0.000 0.460 141 E N -0.064 120.157 120.200 0.035 0.000 2.106 141 E HA -0.115 4.407 4.350 0.287 0.000 0.192 141 E C 2.152 178.779 176.600 0.046 0.000 0.984 141 E CA 0.473 56.890 56.400 0.029 0.000 0.806 141 E CB -0.025 29.684 29.700 0.015 0.000 0.750 141 E HN 0.260 nan 8.360 nan 0.000 0.458 142 I N 0.711 121.325 120.570 0.073 0.000 2.286 142 I HA -0.253 4.089 4.170 0.287 0.000 0.248 142 I C 2.497 178.696 176.117 0.136 0.000 1.115 142 I CA 0.960 62.324 61.300 0.107 0.000 1.392 142 I CB -0.271 37.825 38.000 0.159 0.000 1.065 142 I HN 0.167 nan 8.210 nan 0.000 0.418 143 A N 0.806 123.695 122.820 0.115 0.000 1.898 143 A HA -0.170 4.322 4.320 0.287 0.000 0.216 143 A C 2.389 180.022 177.584 0.082 0.000 1.181 143 A CA 1.253 53.352 52.037 0.104 0.000 0.620 143 A CB -0.495 18.494 19.000 -0.019 0.000 0.819 143 A HN 0.296 nan 8.150 nan 0.000 0.442 144 R N -1.158 119.370 120.500 0.046 0.000 2.096 144 R HA -0.102 4.410 4.340 0.287 0.000 0.235 144 R C 2.295 178.633 176.300 0.063 0.000 1.127 144 R CA 1.522 57.644 56.100 0.037 0.000 0.968 144 R CB -0.440 29.872 30.300 0.019 0.000 0.861 144 R HN 0.716 nan 8.270 nan 0.000 0.440 145 M N 0.227 119.871 119.600 0.073 0.000 2.117 145 M HA -0.090 4.562 4.480 0.287 0.000 0.262 145 M C 2.041 178.401 176.300 0.100 0.000 1.065 145 M CA 2.091 57.432 55.300 0.070 0.000 1.114 145 M CB -0.323 32.313 32.600 0.060 0.000 1.361 145 M HN 0.205 nan 8.290 nan 0.000 0.408 146 G N -0.140 108.761 108.800 0.168 0.000 2.440 146 G HA2 -0.178 3.955 3.960 0.287 0.000 0.218 146 G HA3 -0.178 3.955 3.960 0.287 0.000 0.218 146 G C 1.321 176.350 174.900 0.215 0.000 1.154 146 G CA 1.127 46.359 45.100 0.220 0.000 0.767 146 G HN 0.411 nan 8.290 nan 0.000 0.552 147 V N 1.411 121.449 119.914 0.207 0.000 2.295 147 V HA -0.165 4.127 4.120 0.287 0.000 0.246 147 V C 2.559 178.704 176.094 0.085 0.000 1.049 147 V CA 2.146 64.529 62.300 0.140 0.000 1.024 147 V CB -0.432 31.434 31.823 0.071 0.000 0.648 147 V HN 0.279 nan 8.190 nan 0.000 0.447 148 D N 0.147 120.587 120.400 0.066 0.000 2.144 148 D HA -0.113 4.699 4.640 0.287 0.000 0.199 148 D C 2.005 178.329 176.300 0.039 0.000 0.984 148 D CA 1.207 55.233 54.000 0.043 0.000 0.834 148 D CB -0.140 40.681 40.800 0.034 0.000 0.955 148 D HN 0.356 nan 8.370 nan 0.000 0.465 149 L N -0.528 120.723 121.223 0.046 0.000 2.478 149 L HA 0.089 4.601 4.340 0.287 0.000 0.223 149 L C 1.473 178.356 176.870 0.022 0.000 1.140 149 L CA 0.552 55.410 54.840 0.030 0.000 0.842 149 L CB -0.128 41.947 42.059 0.028 0.000 0.953 149 L HN 0.139 nan 8.230 nan 0.000 0.452 150 G N 0.030 108.851 108.800 0.036 0.000 2.132 150 G HA2 -0.237 3.895 3.960 0.287 0.000 0.234 150 G HA3 -0.237 3.895 3.960 0.287 0.000 0.234 150 G C 0.223 175.126 174.900 0.005 0.000 0.989 150 G CA -0.006 45.109 45.100 0.025 0.000 0.676 150 G HN 0.083 nan 8.290 nan 0.000 0.522 151 V N 0.263 120.175 119.914 -0.004 0.000 2.655 151 V HA 0.268 4.560 4.120 0.287 0.000 0.300 151 V C 1.390 177.432 176.094 -0.087 0.000 1.044 151 V CA 1.220 63.440 62.300 -0.134 0.000 1.095 151 V CB 1.426 33.072 31.823 -0.295 0.000 0.952 151 V HN 0.417 nan 8.190 nan 0.000 0.485 152 K N 2.341 122.640 120.400 -0.168 0.000 2.402 152 K HA 0.276 4.768 4.320 0.287 0.000 0.203 152 K C -0.082 176.477 176.600 -0.069 0.000 1.077 152 K CA -0.109 56.166 56.287 -0.019 0.000 1.051 152 K CB 0.483 32.962 32.500 -0.035 0.000 0.907 152 K HN 0.586 nan 8.250 nan 0.000 0.554 153 N N 0.647 119.085 118.700 -0.436 0.000 2.314 153 N HA 0.305 5.217 4.740 0.287 0.000 0.294 153 N C -1.331 173.848 175.510 -0.553 0.000 1.029 153 N CA -0.317 52.420 53.050 -0.522 0.000 0.845 153 N CB 1.458 39.116 38.487 -1.382 0.000 1.321 153 N HN -0.067 nan 8.380 nan 0.000 0.481 154 Y N -0.453 119.885 120.300 0.064 0.000 2.605 154 Y HA 0.569 5.289 4.550 0.283 0.000 0.343 154 Y C -0.140 175.909 175.900 0.249 0.000 1.036 154 Y CA -1.027 57.166 58.100 0.155 0.000 1.065 154 Y CB 1.886 40.396 38.460 0.084 0.000 1.288 154 Y HN 0.066 nan 8.280 nan 0.000 0.481 155 V N 1.302 121.425 119.914 0.349 0.000 2.531 155 V HA 0.879 5.171 4.120 0.287 0.000 0.301 155 V C -0.131 176.068 176.094 0.175 0.000 1.034 155 V CA -0.581 61.853 62.300 0.223 0.000 0.865 155 V CB 1.385 33.298 31.823 0.149 0.000 0.995 155 V HN 0.935 nan 8.190 nan 0.000 0.424 156 G N 4.120 112.998 108.800 0.131 0.000 2.642 156 G HA2 0.790 4.922 3.960 0.287 0.000 0.293 156 G HA3 0.790 4.922 3.960 0.287 0.000 0.293 156 G C -3.241 171.708 174.900 0.083 0.000 1.341 156 G CA -1.633 43.526 45.100 0.099 0.000 0.916 156 G HN 0.490 nan 8.290 nan 0.000 0.474 157 P HA 0.142 nan 4.420 nan 0.000 0.287 157 P C 0.853 178.188 177.300 0.058 0.000 1.294 157 P CA -0.140 62.997 63.100 0.062 0.000 0.776 157 P CB 1.762 33.492 31.700 0.049 0.000 0.889 158 S N 1.825 117.564 115.700 0.066 0.000 2.461 158 S HA -0.104 4.538 4.470 0.287 0.000 0.228 158 S C 1.545 176.170 174.600 0.041 0.000 1.005 158 S CA 1.377 59.613 58.200 0.061 0.000 0.942 158 S CB -1.514 61.720 63.200 0.057 0.000 0.776 158 S HN 0.540 nan 8.310 nan 0.000 0.514 159 T N -0.200 114.375 114.554 0.035 0.000 3.072 159 T HA 0.137 4.659 4.350 0.287 0.000 0.266 159 T C 0.805 175.512 174.700 0.012 0.000 1.127 159 T CA 0.110 62.222 62.100 0.021 0.000 1.107 159 T CB -0.377 68.505 68.868 0.023 0.000 0.910 159 T HN 0.435 nan 8.240 nan 0.000 0.513 160 R N 0.945 121.453 120.500 0.013 0.000 2.639 160 R HA 0.273 4.785 4.340 0.287 0.000 0.273 160 R C -2.562 173.733 176.300 -0.008 0.000 1.732 160 R CA -1.747 54.351 56.100 -0.003 0.000 1.586 160 R CB 1.339 31.628 30.300 -0.018 0.000 1.263 160 R HN 0.132 nan 8.270 nan 0.000 0.615 161 P HA -0.295 nan 4.420 nan 0.000 0.217 161 P C 1.352 178.575 177.300 -0.128 0.000 1.151 161 P CA 1.350 64.485 63.100 0.059 0.000 0.849 161 P CB 0.314 32.108 31.700 0.157 0.000 0.787 162 E N -0.387 119.748 120.200 -0.108 0.000 2.150 162 E HA -0.180 4.343 4.350 0.287 0.000 0.193 162 E C 1.739 178.219 176.600 -0.199 0.000 0.985 162 E CA 1.148 57.446 56.400 -0.171 0.000 0.814 162 E CB -0.577 29.069 29.700 -0.089 0.000 0.752 162 E HN 0.166 nan 8.360 nan 0.000 0.466 163 R N 0.322 120.740 120.500 -0.137 0.000 2.093 163 R HA 0.063 4.575 4.340 0.287 0.000 0.224 163 R C 2.450 178.665 176.300 -0.141 0.000 1.101 163 R CA 0.539 56.572 56.100 -0.110 0.000 0.979 163 R CB -0.952 29.314 30.300 -0.056 0.000 0.877 163 R HN 0.242 nan 8.270 nan 0.000 0.441 164 L N 0.872 122.000 121.223 -0.158 0.000 2.093 164 L HA -0.056 4.456 4.340 0.287 0.000 0.208 164 L C 2.349 179.018 176.870 -0.335 0.000 1.085 164 L CA 1.746 56.501 54.840 -0.142 0.000 0.755 164 L CB -0.737 41.314 42.059 -0.013 0.000 0.904 164 L HN 0.083 nan 8.230 nan 0.000 0.435 165 S N -0.893 114.364 115.700 -0.739 0.000 2.368 165 S HA -0.229 4.413 4.470 0.287 0.000 0.224 165 S C 2.277 176.629 174.600 -0.414 0.000 1.029 165 S CA 1.236 58.836 58.200 -1.000 0.000 0.988 165 S CB -0.333 62.068 63.200 -1.332 0.000 0.838 165 S HN 0.475 nan 8.310 nan 0.000 0.462 166 R N 0.981 121.305 120.500 -0.293 0.000 2.081 166 R HA 0.024 4.536 4.340 0.287 0.000 0.235 166 R C 2.165 178.380 176.300 -0.142 0.000 1.131 166 R CA 1.624 57.620 56.100 -0.172 0.000 0.960 166 R CB -1.263 28.962 30.300 -0.125 0.000 0.856 166 R HN 0.489 nan 8.270 nan 0.000 0.436 167 L N 0.576 121.715 121.223 -0.140 0.000 2.046 167 L HA -0.083 4.429 4.340 0.287 0.000 0.208 167 L C 2.265 179.042 176.870 -0.154 0.000 1.077 167 L CA 2.081 56.844 54.840 -0.128 0.000 0.747 167 L CB -0.731 41.278 42.059 -0.084 0.000 0.896 167 L HN 0.155 nan 8.230 nan 0.000 0.432 168 R N 0.286 120.712 120.500 -0.123 0.000 2.096 168 R HA -0.156 4.356 4.340 0.287 0.000 0.235 168 R C 2.071 178.323 176.300 -0.079 0.000 1.127 168 R CA 1.960 58.014 56.100 -0.076 0.000 0.968 168 R CB -0.581 29.727 30.300 0.014 0.000 0.861 168 R HN 0.608 nan 8.270 nan 0.000 0.440 169 E N -0.098 120.049 120.200 -0.089 0.000 2.051 169 E HA -0.182 4.340 4.350 0.287 0.000 0.192 169 E C 2.060 178.616 176.600 -0.074 0.000 0.991 169 E CA 1.734 58.094 56.400 -0.067 0.000 0.799 169 E CB -0.233 29.424 29.700 -0.071 0.000 0.748 169 E HN 0.392 nan 8.360 nan 0.000 0.449 170 I N 1.519 122.029 120.570 -0.101 0.000 2.179 170 I HA -0.238 4.104 4.170 0.287 0.000 0.242 170 I C 2.674 178.711 176.117 -0.134 0.000 1.088 170 I CA 1.090 62.327 61.300 -0.105 0.000 1.357 170 I CB -0.414 37.518 38.000 -0.113 0.000 1.051 170 I HN 0.188 nan 8.210 nan 0.000 0.409 171 I N -0.981 119.456 120.570 -0.222 0.000 3.059 171 I HA 0.301 4.643 4.170 0.287 0.000 0.270 171 I C 1.068 177.119 176.117 -0.110 0.000 1.238 171 I CA 0.487 61.627 61.300 -0.268 0.000 1.478 171 I CB -0.803 36.825 38.000 -0.620 0.000 1.097 171 I HN 0.268 nan 8.210 nan 0.000 0.455 172 G N 1.565 110.321 108.800 -0.073 0.000 2.746 172 G HA2 -0.203 3.929 3.960 0.287 0.000 0.685 172 G HA3 -0.203 3.929 3.960 0.287 0.000 0.685 172 G C 0.034 174.937 174.900 0.006 0.000 1.350 172 G CA -0.053 45.035 45.100 -0.020 0.000 0.837 172 G HN 0.282 nan 8.290 nan 0.000 0.564 173 Q N -0.275 119.540 119.800 0.025 0.000 2.297 173 Q HA -0.038 4.474 4.340 0.287 0.000 0.204 173 Q C 1.998 178.035 176.000 0.063 0.000 0.962 173 Q CA 1.986 57.815 55.803 0.043 0.000 0.879 173 Q CB -0.028 28.734 28.738 0.041 0.000 0.947 173 Q HN 0.691 nan 8.270 nan 0.000 0.462 174 D N 0.136 120.573 120.400 0.061 0.000 2.234 174 D HA -0.015 4.797 4.640 0.287 0.000 0.205 174 D C 0.299 176.668 176.300 0.116 0.000 0.962 174 D CA 0.313 54.359 54.000 0.078 0.000 0.855 174 D CB 0.191 41.026 40.800 0.057 0.000 0.951 174 D HN -0.050 nan 8.370 nan 0.000 0.500 175 S N 0.042 115.815 115.700 0.122 0.000 2.579 175 S HA 0.161 4.803 4.470 0.287 0.000 0.275 175 S C -0.213 174.538 174.600 0.252 0.000 1.345 175 S CA -0.502 57.816 58.200 0.197 0.000 1.031 175 S CB 0.485 63.803 63.200 0.196 0.000 0.892 175 S HN 0.093 nan 8.310 nan 0.000 0.529 176 F N 2.409 122.430 119.950 0.119 0.000 2.408 176 F HA 0.614 5.313 4.527 0.287 0.000 0.344 176 F C -0.658 175.266 175.800 0.206 0.000 1.112 176 F CA -1.077 56.994 58.000 0.117 0.000 1.096 176 F CB 0.839 39.866 39.000 0.044 0.000 1.129 176 F HN 0.324 nan 8.300 nan 0.000 0.486 177 L N 8.595 129.657 121.223 -0.267 0.000 2.376 177 L HA 0.619 5.131 4.340 0.287 0.000 0.275 177 L C -1.111 175.633 176.870 -0.209 0.000 0.987 177 L CA -0.716 54.077 54.840 -0.079 0.000 0.828 177 L CB 1.368 43.428 42.059 0.002 0.000 1.249 177 L HN 0.565 nan 8.230 nan 0.000 0.409 178 I N 0.922 121.491 120.570 -0.002 0.000 2.693 178 I HA 0.841 5.183 4.170 0.287 0.000 0.303 178 I C -0.642 175.508 176.117 0.054 0.000 1.025 178 I CA -0.567 60.724 61.300 -0.015 0.000 1.086 178 I CB 2.192 40.192 38.000 0.000 0.000 1.268 178 I HN 0.619 nan 8.210 nan 0.000 0.440 179 S N 5.456 121.198 115.700 0.069 0.000 2.677 179 S HA 0.656 5.298 4.470 0.287 0.000 0.283 179 S C -2.854 171.811 174.600 0.109 0.000 1.159 179 S CA -1.085 57.172 58.200 0.095 0.000 1.001 179 S CB 1.891 65.158 63.200 0.112 0.000 1.032 179 S HN 0.665 nan 8.310 nan 0.000 0.487 180 P HA 0.602 nan 4.420 nan 0.000 0.285 180 P C 0.484 177.832 177.300 0.081 0.000 1.285 180 P CA 0.033 63.180 63.100 0.078 0.000 0.854 180 P CB 1.322 33.051 31.700 0.049 0.000 1.180 181 G N -1.222 107.622 108.800 0.074 0.000 2.184 181 G HA2 -0.144 3.988 3.960 0.287 0.000 0.206 181 G HA3 -0.144 3.988 3.960 0.287 0.000 0.206 181 G C -0.274 174.655 174.900 0.047 0.000 0.995 181 G CA -0.250 44.886 45.100 0.059 0.000 0.651 181 G HN 0.483 nan 8.290 nan 0.000 0.511 182 V N 0.964 120.921 119.914 0.071 0.000 2.530 182 V HA 0.646 4.938 4.120 0.287 0.000 0.282 182 V C 1.515 177.628 176.094 0.033 0.000 1.048 182 V CA 1.424 63.752 62.300 0.047 0.000 0.997 182 V CB 0.581 32.470 31.823 0.109 0.000 0.987 182 V HN 1.965 nan 8.190 nan 0.000 0.477 183 G N 4.899 113.696 108.800 -0.005 0.000 3.076 183 G HA2 -0.176 3.956 3.960 0.287 0.000 0.256 183 G HA3 -0.176 3.956 3.960 0.287 0.000 0.256 183 G C 1.143 176.028 174.900 -0.024 0.000 1.589 183 G CA 0.277 45.366 45.100 -0.018 0.000 1.044 183 G HN 1.323 nan 8.290 nan 0.000 0.563 184 A N -0.085 122.715 122.820 -0.034 0.000 1.927 184 A HA -0.073 4.419 4.320 0.287 0.000 0.220 184 A C 2.191 179.767 177.584 -0.013 0.000 1.185 184 A CA 2.660 54.677 52.037 -0.035 0.000 0.639 184 A CB -0.588 18.379 19.000 -0.054 0.000 0.820 184 A HN 0.778 nan 8.150 nan 0.000 0.451 185 Q N -2.079 117.721 119.800 -0.001 0.000 2.444 185 Q HA 0.281 4.793 4.340 0.287 0.000 0.206 185 Q C 1.176 177.180 176.000 0.007 0.000 0.948 185 Q CA 0.401 56.212 55.803 0.012 0.000 0.946 185 Q CB 0.189 28.945 28.738 0.030 0.000 1.027 185 Q HN 0.926 nan 8.270 nan 0.000 0.513 186 G N 0.138 108.935 108.800 -0.004 0.000 2.195 186 G HA2 -0.219 3.913 3.960 0.287 0.000 0.224 186 G HA3 -0.219 3.913 3.960 0.287 0.000 0.224 186 G C 0.387 175.278 174.900 -0.016 0.000 0.990 186 G CA -0.425 44.668 45.100 -0.010 0.000 0.639 186 G HN 0.514 nan 8.290 nan 0.000 0.514 187 G N 0.030 108.822 108.800 -0.012 0.000 2.483 187 G HA2 0.452 4.585 3.960 0.287 0.000 0.248 187 G HA3 0.452 4.585 3.960 0.287 0.000 0.248 187 G C -0.456 174.406 174.900 -0.064 0.000 1.248 187 G CA 0.629 45.715 45.100 -0.023 0.000 0.838 187 G HN 0.426 nan 8.290 nan 0.000 0.566 188 D N 1.731 122.078 120.400 -0.087 0.000 2.198 188 D HA 0.392 5.204 4.640 0.287 0.000 0.245 188 D C -1.331 174.818 176.300 -0.252 0.000 1.079 188 D CA -1.743 52.174 54.000 -0.137 0.000 0.854 188 D CB 2.143 42.881 40.800 -0.104 0.000 1.148 188 D HN 0.028 nan 8.370 nan 0.000 0.456 189 P HA -0.084 nan 4.420 nan 0.000 0.213 189 P C 1.325 178.301 177.300 -0.541 0.000 1.170 189 P CA 1.401 64.051 63.100 -0.750 0.000 0.902 189 P CB 0.074 31.378 31.700 -0.660 0.000 0.789 190 G N -0.132 108.477 108.800 -0.319 0.000 2.440 190 G HA2 -0.251 3.881 3.960 0.287 0.000 0.218 190 G HA3 -0.251 3.881 3.960 0.287 0.000 0.218 190 G C 1.531 176.306 174.900 -0.208 0.000 1.154 190 G CA 0.706 45.674 45.100 -0.220 0.000 0.767 190 G HN 0.202 nan 8.290 nan 0.000 0.552 191 E N 0.426 120.517 120.200 -0.182 0.000 2.077 191 E HA -0.089 4.433 4.350 0.287 0.000 0.193 191 E C 2.802 179.303 176.600 -0.166 0.000 0.989 191 E CA 1.365 57.671 56.400 -0.157 0.000 0.800 191 E CB -0.756 28.898 29.700 -0.077 0.000 0.746 191 E HN 0.351 nan 8.360 nan 0.000 0.452 192 T N 1.838 116.309 114.554 -0.139 0.000 2.788 192 T HA -0.074 4.448 4.350 0.287 0.000 0.268 192 T C 1.953 176.607 174.700 -0.077 0.000 1.044 192 T CA 0.677 62.743 62.100 -0.057 0.000 1.139 192 T CB -0.153 68.666 68.868 -0.081 0.000 0.867 192 T HN 0.114 nan 8.240 nan 0.000 0.454 193 L N 0.531 121.667 121.223 -0.146 0.000 2.622 193 L HA 0.064 4.576 4.340 0.287 0.000 0.233 193 L C 2.566 179.321 176.870 -0.192 0.000 1.156 193 L CA 0.565 55.349 54.840 -0.095 0.000 0.866 193 L CB -0.396 41.629 42.059 -0.057 0.000 0.980 193 L HN 0.185 nan 8.230 nan 0.000 0.448 194 R N -0.633 119.628 120.500 -0.398 0.000 2.115 194 R HA -0.085 4.427 4.340 0.287 0.000 0.230 194 R C 1.448 177.312 176.300 -0.727 0.000 1.111 194 R CA 1.340 57.029 56.100 -0.685 0.000 0.976 194 R CB 0.009 29.611 30.300 -1.163 0.000 0.870 194 R HN 0.286 nan 8.270 nan 0.000 0.445 195 F N -1.020 118.918 119.950 -0.019 0.000 2.619 195 F HA 0.378 5.080 4.527 0.291 0.000 0.281 195 F C 0.895 176.679 175.800 -0.025 0.000 1.065 195 F CA -0.659 57.329 58.000 -0.021 0.000 1.304 195 F CB -0.245 38.742 39.000 -0.022 0.000 1.059 195 F HN -0.176 nan 8.300 nan 0.000 0.648 196 A N 0.652 123.548 122.820 0.127 0.000 2.302 196 A HA 0.292 4.784 4.320 0.287 0.000 0.285 196 A C 0.861 178.436 177.584 -0.016 0.000 1.105 196 A CA -0.314 51.751 52.037 0.047 0.000 0.816 196 A CB 0.217 19.260 19.000 0.072 0.000 1.067 196 A HN 0.241 nan 8.150 nan 0.000 0.489 197 D N 0.338 120.655 120.400 -0.139 0.000 2.183 197 D HA 0.189 5.001 4.640 0.287 0.000 0.203 197 D C 0.680 176.941 176.300 -0.066 0.000 0.969 197 D CA 1.876 55.784 54.000 -0.154 0.000 0.842 197 D CB 0.251 40.785 40.800 -0.444 0.000 0.957 197 D HN 0.679 nan 8.370 nan 0.000 0.484 198 A N 0.138 122.903 122.820 -0.092 0.000 2.594 198 A HA 0.524 5.016 4.320 0.287 0.000 0.295 198 A C -1.286 176.348 177.584 0.083 0.000 1.071 198 A CA -0.823 51.223 52.037 0.014 0.000 0.685 198 A CB 1.040 20.031 19.000 -0.016 0.000 1.285 198 A HN 0.049 nan 8.150 nan 0.000 0.405 199 F N -0.230 119.708 119.950 -0.021 0.000 2.523 199 F HA 0.895 5.594 4.527 0.285 0.000 0.329 199 F C -0.639 175.154 175.800 -0.012 0.000 1.061 199 F CA -1.641 56.349 58.000 -0.017 0.000 0.967 199 F CB 0.838 39.830 39.000 -0.014 0.000 1.218 199 F HN 0.373 nan 8.300 nan 0.000 0.480 200 I N 2.391 123.001 120.570 0.067 0.000 2.412 200 I HA 0.564 4.906 4.170 0.287 0.000 0.296 200 I C -0.979 175.179 176.117 0.068 0.000 0.987 200 I CA -1.088 60.199 61.300 -0.023 0.000 1.180 200 I CB 1.896 39.892 38.000 -0.007 0.000 1.340 200 I HN 0.443 nan 8.210 nan 0.000 0.455 201 V N 5.211 125.130 119.914 0.009 0.000 2.577 201 V HA 0.545 4.837 4.120 0.287 0.000 0.303 201 V C 0.431 176.543 176.094 0.031 0.000 1.042 201 V CA -0.275 62.056 62.300 0.051 0.000 0.872 201 V CB 1.428 33.298 31.823 0.077 0.000 0.998 201 V HN 0.988 nan 8.190 nan 0.000 0.423 202 G N 3.192 111.997 108.800 0.007 0.000 2.508 202 G HA2 0.131 4.263 3.960 0.287 0.000 0.217 202 G HA3 0.131 4.263 3.960 0.287 0.000 0.217 202 G C 1.079 175.685 174.900 -0.490 0.000 2.004 202 G CA -0.112 45.002 45.100 0.023 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.585 120.632 120.500 -0.755 0.000 2.119 203 R HA -0.091 4.421 4.340 0.287 0.000 0.246 203 R C 2.830 178.838 176.300 -0.487 0.000 1.146 203 R CA 1.726 57.263 56.100 -0.939 0.000 0.962 203 R CB -0.516 29.506 30.300 -0.463 0.000 0.863 203 R HN 0.301 nan 8.270 nan 0.000 0.442 204 S N 0.227 115.772 115.700 -0.258 0.000 2.440 204 S HA -0.120 4.522 4.470 0.287 0.000 0.240 204 S C 1.749 176.276 174.600 -0.122 0.000 1.014 204 S CA 1.057 59.172 58.200 -0.142 0.000 0.980 204 S CB -0.099 63.057 63.200 -0.073 0.000 0.775 204 S HN 0.265 nan 8.310 nan 0.000 0.499 205 I N -0.460 120.025 120.570 -0.143 0.000 3.132 205 I HA 0.006 4.348 4.170 0.287 0.000 0.255 205 I C 1.997 178.109 176.117 -0.008 0.000 1.118 205 I CA 0.416 61.682 61.300 -0.057 0.000 1.463 205 I CB -0.364 37.632 38.000 -0.006 0.000 1.356 205 I HN 0.354 nan 8.210 nan 0.000 0.463 206 Y N 0.970 121.274 120.300 0.006 0.000 2.616 206 Y HA 0.130 4.851 4.550 0.286 0.000 0.296 206 Y C 1.585 177.494 175.900 0.015 0.000 1.154 206 Y CA 0.758 58.866 58.100 0.013 0.000 1.325 206 Y CB -0.805 37.666 38.460 0.020 0.000 1.007 206 Y HN 0.085 nan 8.280 nan 0.000 0.542 207 L N 0.208 121.400 121.223 -0.051 0.000 2.731 207 L HA 0.491 5.003 4.340 0.287 0.000 0.240 207 L C 1.301 178.167 176.870 -0.007 0.000 1.120 207 L CA -0.168 54.674 54.840 0.003 0.000 0.913 207 L CB -0.125 41.876 42.059 -0.098 0.000 1.213 207 L HN 0.245 nan 8.230 nan 0.000 0.515 208 A N 0.116 122.923 122.820 -0.021 0.000 2.425 208 A HA 0.020 4.512 4.320 0.287 0.000 0.242 208 A C 0.844 178.434 177.584 0.010 0.000 1.077 208 A CA -0.161 51.868 52.037 -0.014 0.000 0.781 208 A CB 0.242 19.228 19.000 -0.023 0.000 1.020 208 A HN 0.191 nan 8.150 nan 0.000 0.494 209 D N 0.221 120.624 120.400 0.006 0.000 2.123 209 D HA -0.110 4.702 4.640 0.287 0.000 0.196 209 D C 0.195 176.506 176.300 0.019 0.000 0.992 209 D CA 1.472 55.480 54.000 0.014 0.000 0.833 209 D CB 0.126 40.931 40.800 0.009 0.000 0.954 209 D HN 0.533 nan 8.370 nan 0.000 0.455 210 N N -0.144 118.564 118.700 0.013 0.000 2.682 210 N HA 0.132 5.044 4.740 0.287 0.000 0.252 210 N C -2.215 173.304 175.510 0.014 0.000 1.081 210 N CA -1.789 51.272 53.050 0.019 0.000 0.844 210 N CB 1.954 40.450 38.487 0.016 0.000 1.167 210 N HN -0.273 nan 8.380 nan 0.000 0.523 211 P HA -0.122 nan 4.420 nan 0.000 0.216 211 P C 1.036 178.343 177.300 0.012 0.000 1.153 211 P CA 1.440 64.555 63.100 0.025 0.000 0.858 211 P CB 0.377 32.109 31.700 0.054 0.000 0.789 212 A N -0.161 122.689 122.820 0.051 0.000 1.902 212 A HA -0.138 4.354 4.320 0.287 0.000 0.217 212 A C 2.323 179.892 177.584 -0.025 0.000 1.181 212 A CA 2.208 54.307 52.037 0.102 0.000 0.623 212 A CB -1.605 17.503 19.000 0.181 0.000 0.818 212 A HN 0.208 nan 8.150 nan 0.000 0.443 213 A N -0.392 122.420 122.820 -0.013 0.000 1.969 213 A HA 0.254 4.746 4.320 0.287 0.000 0.218 213 A C 2.459 179.987 177.584 -0.092 0.000 1.169 213 A CA 1.798 53.809 52.037 -0.044 0.000 0.635 213 A CB -0.874 18.119 19.000 -0.011 0.000 0.810 213 A HN 0.980 nan 8.150 nan 0.000 0.445 214 A N 0.107 122.880 122.820 -0.079 0.000 1.877 214 A HA 0.149 4.641 4.320 0.287 0.000 0.216 214 A C 2.521 180.026 177.584 -0.132 0.000 1.186 214 A CA 2.128 54.116 52.037 -0.081 0.000 0.620 214 A CB -1.082 17.885 19.000 -0.055 0.000 0.822 214 A HN 1.025 nan 8.150 nan 0.000 0.443 215 A N -0.214 122.485 122.820 -0.202 0.000 1.902 215 A HA 0.170 4.662 4.320 0.287 0.000 0.217 215 A C 2.517 179.800 177.584 -0.502 0.000 1.181 215 A CA 2.129 53.976 52.037 -0.317 0.000 0.623 215 A CB -1.062 17.715 19.000 -0.372 0.000 0.818 215 A HN 1.079 nan 8.150 nan 0.000 0.443 216 A N -0.386 122.039 122.820 -0.660 0.000 1.883 216 A HA 0.074 4.566 4.320 0.287 0.000 0.217 216 A C 2.440 179.898 177.584 -0.211 0.000 1.186 216 A CA 2.092 53.815 52.037 -0.524 0.000 0.624 216 A CB -1.473 17.362 19.000 -0.275 0.000 0.822 216 A HN 0.743 nan 8.150 nan 0.000 0.444 217 G N -0.032 108.679 108.800 -0.147 0.000 2.421 217 G HA2 -0.205 3.927 3.960 0.287 0.000 0.216 217 G HA3 -0.205 3.927 3.960 0.287 0.000 0.216 217 G C 1.544 176.409 174.900 -0.058 0.000 1.171 217 G CA 1.126 46.180 45.100 -0.078 0.000 0.775 217 G HN 0.477 nan 8.290 nan 0.000 0.543 218 I N 0.583 121.120 120.570 -0.055 0.000 2.163 218 I HA -0.190 4.152 4.170 0.287 0.000 0.243 218 I C 2.683 178.821 176.117 0.035 0.000 1.085 218 I CA 0.997 62.299 61.300 0.003 0.000 1.347 218 I CB -0.215 37.827 38.000 0.070 0.000 1.044 218 I HN 0.163 nan 8.210 nan 0.000 0.408 219 I N 0.445 121.020 120.570 0.009 0.000 2.315 219 I HA -0.267 4.075 4.170 0.287 0.000 0.248 219 I C 2.586 178.720 176.117 0.028 0.000 1.117 219 I CA 1.197 62.524 61.300 0.045 0.000 1.404 219 I CB -0.323 37.688 38.000 0.018 0.000 1.071 219 I HN 0.239 nan 8.210 nan 0.000 0.419 220 E N 1.471 121.669 120.200 -0.003 0.000 2.118 220 E HA -0.235 4.287 4.350 0.287 0.000 0.195 220 E C 2.168 178.765 176.600 -0.004 0.000 0.992 220 E CA 1.971 58.372 56.400 0.001 0.000 0.804 220 E CB -0.233 29.461 29.700 -0.010 0.000 0.741 220 E HN 0.481 nan 8.360 nan 0.000 0.458 221 S N 0.127 115.817 115.700 -0.016 0.000 2.474 221 S HA -0.128 4.514 4.470 0.287 0.000 0.235 221 S C 1.708 176.287 174.600 -0.035 0.000 0.997 221 S CA 0.942 59.123 58.200 -0.032 0.000 0.949 221 S CB -0.722 62.447 63.200 -0.051 0.000 0.766 221 S HN 0.552 nan 8.310 nan 0.000 0.517 222 I N -2.915 117.648 120.570 -0.012 0.000 3.833 222 I HA 0.556 4.898 4.170 0.287 0.000 0.328 222 I C 1.403 177.530 176.117 0.017 0.000 1.554 222 I CA -0.579 60.715 61.300 -0.009 0.000 1.116 222 I CB 0.334 38.337 38.000 0.006 0.000 1.182 222 I HN -0.045 nan 8.210 nan 0.000 0.459 223 K N 3.186 123.595 120.400 0.016 0.000 2.089 223 K HA -0.254 4.238 4.320 0.287 0.000 0.210 223 K C 1.613 178.224 176.600 0.018 0.000 1.048 223 K CA 2.678 58.979 56.287 0.023 0.000 0.926 223 K CB -0.324 32.187 32.500 0.018 0.000 0.714 223 K HN 0.707 nan 8.250 nan 0.000 0.448 224 D N -0.612 119.791 120.400 0.005 0.000 2.348 224 D HA -0.088 4.724 4.640 0.287 0.000 0.216 224 D C 0.375 176.675 176.300 0.001 0.000 0.970 224 D CA 0.334 54.334 54.000 0.001 0.000 0.889 224 D CB -0.130 40.664 40.800 -0.010 0.000 0.912 224 D HN 0.098 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.226 121.223 0.005 0.000 2.949 225 L HA 0.000 4.512 4.340 0.287 0.000 0.249 225 L CA 0.000 54.844 54.840 0.007 0.000 0.813 225 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502