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 1jc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFISTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNcHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTcSALSKD PNEKRDHMVL LEFVTAAGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 S N 1.664 117.328 115.700 -0.061 0.000 2.547 2 S HA 0.540 5.010 4.470 0.000 0.000 0.270 2 S C -0.063 174.518 174.600 -0.031 0.000 1.150 2 S CA -0.933 57.233 58.200 -0.058 0.000 0.850 2 S CB 2.535 65.684 63.200 -0.084 0.000 1.118 2 S HN 0.791 nan 8.310 nan 0.000 0.461 3 K N 1.927 122.309 120.400 -0.030 0.000 2.063 3 K HA 0.036 4.356 4.320 0.000 0.000 0.208 3 K C 2.177 178.774 176.600 -0.005 0.000 1.048 3 K CA 2.081 58.355 56.287 -0.022 0.000 0.928 3 K CB -1.080 31.401 32.500 -0.032 0.000 0.713 3 K HN 0.829 nan 8.250 nan 0.000 0.442 4 G N 0.734 109.541 108.800 0.011 0.000 2.503 4 G HA2 -0.386 3.574 3.960 0.000 0.000 0.221 4 G HA3 -0.386 3.574 3.960 0.000 0.000 0.221 4 G C 1.336 176.362 174.900 0.210 0.000 1.131 4 G CA 1.400 46.550 45.100 0.083 0.000 0.756 4 G HN 0.570 nan 8.290 nan 0.000 0.572 5 E N 0.322 120.602 120.200 0.133 0.000 2.085 5 E HA -0.180 4.170 4.350 0.000 0.000 0.194 5 E C 2.094 178.806 176.600 0.187 0.000 0.994 5 E CA 1.301 57.795 56.400 0.156 0.000 0.801 5 E CB -0.133 29.587 29.700 0.033 0.000 0.743 5 E HN 0.327 nan 8.360 nan 0.000 0.453 6 E N 0.126 120.378 120.200 0.086 0.000 2.401 6 E HA -0.143 4.207 4.350 0.000 0.000 0.199 6 E C 1.659 178.259 176.600 0.000 0.000 1.023 6 E CA 0.369 56.792 56.400 0.040 0.000 0.859 6 E CB -0.019 29.677 29.700 -0.007 0.000 0.780 6 E HN 0.302 nan 8.360 nan 0.000 0.523 7 L N -0.958 120.251 121.223 -0.023 0.000 2.492 7 L HA 0.026 4.366 4.340 0.000 0.000 0.223 7 L C 1.013 177.681 176.870 -0.337 0.000 1.132 7 L CA 0.959 55.628 54.840 -0.285 0.000 0.850 7 L CB -0.243 41.504 42.059 -0.520 0.000 0.966 7 L HN 0.012 nan 8.230 nan 0.000 0.454 8 F N -2.264 117.730 119.950 0.074 0.000 2.698 8 F HA 0.161 4.688 4.527 0.000 0.000 0.304 8 F C 1.866 177.743 175.800 0.129 0.000 1.108 8 F CA -0.020 58.066 58.000 0.143 0.000 1.263 8 F CB -0.374 38.685 39.000 0.099 0.000 1.013 8 F HN -0.186 nan 8.300 nan 0.000 0.532 9 T N -0.522 114.147 114.554 0.191 0.000 2.995 9 T HA 0.052 4.402 4.350 0.000 0.000 0.269 9 T C 1.386 176.164 174.700 0.131 0.000 1.091 9 T CA 1.143 63.327 62.100 0.140 0.000 1.128 9 T CB -0.200 68.718 68.868 0.084 0.000 0.891 9 T HN 0.375 nan 8.240 nan 0.000 0.492 10 G N 0.212 109.090 108.800 0.129 0.000 2.795 10 G HA2 0.539 4.499 3.960 0.000 0.000 0.267 10 G HA3 0.539 4.499 3.960 0.000 0.000 0.267 10 G C -0.894 174.104 174.900 0.162 0.000 1.362 10 G CA -0.574 44.598 45.100 0.119 0.000 1.048 10 G HN 0.123 nan 8.290 nan 0.000 0.547 11 V N 0.180 120.168 119.914 0.123 0.000 2.488 11 V HA 0.348 4.468 4.120 0.000 0.000 0.277 11 V C -0.008 176.156 176.094 0.116 0.000 1.046 11 V CA -0.281 62.085 62.300 0.110 0.000 0.986 11 V CB 1.048 32.906 31.823 0.059 0.000 0.989 11 V HN 0.378 nan 8.190 nan 0.000 0.475 12 V N 7.800 127.809 119.914 0.159 0.000 2.513 12 V HA 0.442 4.562 4.120 0.000 0.000 0.299 12 V C -2.215 173.936 176.094 0.095 0.000 1.035 12 V CA -1.962 60.456 62.300 0.197 0.000 0.889 12 V CB 2.078 34.149 31.823 0.413 0.000 0.988 12 V HN 0.746 nan 8.190 nan 0.000 0.440 13 P HA 0.431 nan 4.420 nan 0.000 0.279 13 P C -0.955 176.364 177.300 0.030 0.000 1.239 13 P CA -0.069 63.043 63.100 0.019 0.000 0.789 13 P CB 1.126 32.839 31.700 0.021 0.000 0.933 14 I N 3.120 123.674 120.570 -0.027 0.000 2.530 14 I HA 0.453 4.623 4.170 0.000 0.000 0.297 14 I C 0.199 176.297 176.117 -0.032 0.000 1.011 14 I CA -1.167 60.125 61.300 -0.014 0.000 1.107 14 I CB 2.113 40.092 38.000 -0.035 0.000 1.285 14 I HN 0.235 nan 8.210 nan 0.000 0.436 15 L N 6.809 128.030 121.223 -0.004 0.000 2.325 15 L HA 0.787 5.127 4.340 0.000 0.000 0.281 15 L C -1.582 175.315 176.870 0.044 0.000 1.004 15 L CA -0.426 54.417 54.840 0.006 0.000 0.823 15 L CB 1.553 43.606 42.059 -0.011 0.000 1.236 15 L HN 0.364 nan 8.230 nan 0.000 0.415 16 V N 3.789 123.744 119.914 0.068 0.000 2.531 16 V HA 0.601 4.721 4.120 0.000 0.000 0.301 16 V C -0.735 175.453 176.094 0.158 0.000 1.034 16 V CA -0.467 61.926 62.300 0.155 0.000 0.865 16 V CB 1.718 33.736 31.823 0.324 0.000 0.995 16 V HN 0.727 nan 8.190 nan 0.000 0.424 17 E N 3.943 124.217 120.200 0.124 0.000 2.241 17 E HA 0.573 4.923 4.350 0.000 0.000 0.263 17 E C -1.521 175.126 176.600 0.078 0.000 0.882 17 E CA -0.624 55.836 56.400 0.099 0.000 0.769 17 E CB 2.670 32.405 29.700 0.058 0.000 1.185 17 E HN 0.491 nan 8.360 nan 0.000 0.415 18 L N 2.784 124.054 121.223 0.079 0.000 2.385 18 L HA 0.544 4.884 4.340 0.000 0.000 0.273 18 L C -1.178 175.662 176.870 -0.049 0.000 0.990 18 L CA -0.297 54.556 54.840 0.022 0.000 0.821 18 L CB 1.634 43.722 42.059 0.049 0.000 1.279 18 L HN 0.221 nan 8.230 nan 0.000 0.412 19 D N 3.966 124.292 120.400 -0.123 0.000 2.492 19 D HA 0.695 5.335 4.640 0.000 0.000 0.248 19 D C -0.401 175.674 176.300 -0.374 0.000 1.101 19 D CA -0.038 53.830 54.000 -0.219 0.000 0.840 19 D CB 2.185 42.900 40.800 -0.141 0.000 1.209 19 D HN 0.814 nan 8.370 nan 0.000 0.524 20 G N 0.688 109.047 108.800 -0.735 0.000 2.733 20 G HA2 0.553 4.513 3.960 0.000 0.000 0.288 20 G HA3 0.553 4.513 3.960 0.000 0.000 0.288 20 G C -1.580 172.738 174.900 -0.969 0.000 1.373 20 G CA -0.486 44.065 45.100 -0.914 0.000 0.895 20 G HN 0.335 nan 8.290 nan 0.000 0.479 21 D N -0.776 119.310 120.400 -0.523 0.000 2.548 21 D HA 0.320 4.960 4.640 0.000 0.000 0.214 21 D C -1.566 174.768 176.300 0.057 0.000 1.345 21 D CA -0.258 53.652 54.000 -0.151 0.000 0.945 21 D CB 1.563 42.296 40.800 -0.112 0.000 1.499 21 D HN 0.293 nan 8.370 nan 0.000 0.579 22 V N 4.288 124.370 119.914 0.279 0.000 2.407 22 V HA 0.367 4.487 4.120 0.000 0.000 0.291 22 V C 0.203 176.446 176.094 0.249 0.000 1.018 22 V CA -0.804 61.641 62.300 0.241 0.000 0.842 22 V CB 1.183 33.095 31.823 0.148 0.000 0.996 22 V HN 0.687 nan 8.190 nan 0.000 0.426 23 N N 4.347 123.171 118.700 0.206 0.000 2.714 23 N HA -0.223 4.517 4.740 0.000 0.000 0.252 23 N C 1.201 176.626 175.510 -0.141 0.000 1.014 23 N CA 1.755 54.881 53.050 0.128 0.000 0.735 23 N CB -1.018 37.617 38.487 0.246 0.000 0.924 23 N HN 1.427 nan 8.380 nan 0.000 0.540 24 G N -1.790 106.947 108.800 -0.105 0.000 2.253 24 G HA2 -0.342 3.618 3.960 0.000 0.000 0.251 24 G HA3 -0.342 3.618 3.960 0.000 0.000 0.251 24 G C -0.161 174.591 174.900 -0.246 0.000 0.998 24 G CA 0.407 45.384 45.100 -0.206 0.000 0.621 24 G HN 0.708 nan 8.290 nan 0.000 0.524 25 H N 1.494 120.617 119.070 0.088 0.000 2.819 25 H HA 0.427 4.983 4.556 0.000 0.000 0.303 25 H C 0.410 175.878 175.328 0.233 0.000 1.058 25 H CA 0.302 56.422 56.048 0.119 0.000 1.471 25 H CB 0.733 30.538 29.762 0.071 0.000 1.480 25 H HN 0.312 nan 8.280 nan 0.000 0.517 26 K N 3.271 123.832 120.400 0.268 0.000 2.130 26 K HA 0.446 4.766 4.320 0.000 0.000 0.268 26 K C -0.655 176.129 176.600 0.306 0.000 0.983 26 K CA -0.454 55.931 56.287 0.164 0.000 0.893 26 K CB 1.144 33.656 32.500 0.019 0.000 1.066 26 K HN 0.433 nan 8.250 nan 0.000 0.450 27 F N -2.413 117.520 119.950 -0.028 0.000 2.773 27 F HA 0.569 5.096 4.527 0.000 0.000 0.314 27 F C -1.226 174.555 175.800 -0.031 0.000 1.160 27 F CA -1.110 56.868 58.000 -0.036 0.000 0.920 27 F CB 1.199 40.152 39.000 -0.078 0.000 1.323 27 F HN 0.261 nan 8.300 nan 0.000 0.457 28 S N 0.545 116.331 115.700 0.142 0.000 2.536 28 S HA 0.794 5.264 4.470 0.000 0.000 0.271 28 S C -1.639 173.068 174.600 0.178 0.000 1.134 28 S CA -0.766 57.478 58.200 0.072 0.000 0.897 28 S CB 2.094 65.314 63.200 0.033 0.000 1.094 28 S HN 0.684 nan 8.310 nan 0.000 0.473 29 V N 2.028 122.052 119.914 0.184 0.000 2.789 29 V HA 0.702 4.822 4.120 0.000 0.000 0.311 29 V C -0.558 175.700 176.094 0.273 0.000 1.073 29 V CA -0.467 62.010 62.300 0.294 0.000 0.921 29 V CB 2.322 34.361 31.823 0.361 0.000 1.009 29 V HN 0.909 nan 8.190 nan 0.000 0.426 30 S N 1.984 117.861 115.700 0.295 0.000 2.513 30 S HA 0.872 5.342 4.470 0.000 0.000 0.299 30 S C 0.009 174.751 174.600 0.236 0.000 1.087 30 S CA -0.512 57.823 58.200 0.224 0.000 1.012 30 S CB 1.928 65.205 63.200 0.128 0.000 1.044 30 S HN 1.128 nan 8.310 nan 0.000 0.485 31 G N 1.453 110.336 108.800 0.139 0.000 2.571 31 G HA2 0.708 4.668 3.960 0.000 0.000 0.304 31 G HA3 0.708 4.668 3.960 0.000 0.000 0.304 31 G C -1.671 173.096 174.900 -0.222 0.000 1.314 31 G CA -0.884 44.074 45.100 -0.236 0.000 0.975 31 G HN 0.596 nan 8.290 nan 0.000 0.485 32 E N -0.005 120.009 120.200 -0.309 0.000 2.367 32 E HA 0.863 5.213 4.350 0.000 0.000 0.273 32 E C 0.163 176.618 176.600 -0.242 0.000 0.903 32 E CA -0.645 55.637 56.400 -0.196 0.000 0.764 32 E CB 2.336 31.962 29.700 -0.123 0.000 1.252 32 E HN 1.163 nan 8.360 nan 0.000 0.446 33 G N 0.547 109.238 108.800 -0.182 0.000 2.360 33 G HA2 0.455 4.415 3.960 0.000 0.000 0.276 33 G HA3 0.455 4.415 3.960 0.000 0.000 0.276 33 G C -1.643 173.157 174.900 -0.166 0.000 1.256 33 G CA -0.242 44.743 45.100 -0.192 0.000 0.890 33 G HN 0.877 nan 8.290 nan 0.000 0.486 34 E N -1.490 118.586 120.200 -0.205 0.000 2.433 34 E HA 0.660 5.010 4.350 0.000 0.000 0.278 34 E C -0.472 175.897 176.600 -0.384 0.000 0.976 34 E CA -0.843 55.425 56.400 -0.220 0.000 0.793 34 E CB 1.846 31.466 29.700 -0.132 0.000 1.311 34 E HN 1.291 nan 8.360 nan 0.000 0.460 35 G N 0.304 108.765 108.800 -0.565 0.000 2.524 35 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 35 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 35 G C -1.555 173.178 174.900 -0.278 0.000 1.279 35 G CA -0.514 44.042 45.100 -0.907 0.000 0.974 35 G HN 0.448 nan 8.290 nan 0.000 0.484 36 D N 1.175 121.540 120.400 -0.058 0.000 2.443 36 D HA 0.423 5.063 4.640 0.000 0.000 0.281 36 D C 1.281 177.737 176.300 0.260 0.000 1.210 36 D CA -0.044 54.059 54.000 0.172 0.000 0.875 36 D CB 1.024 41.921 40.800 0.162 0.000 1.125 36 D HN 0.384 nan 8.370 nan 0.000 0.503 37 A N 1.468 124.527 122.820 0.399 0.000 2.076 37 A HA -0.153 4.167 4.320 0.000 0.000 0.220 37 A C 1.996 179.673 177.584 0.154 0.000 1.160 37 A CA 1.659 53.885 52.037 0.315 0.000 0.653 37 A CB -0.377 18.815 19.000 0.320 0.000 0.801 37 A HN 0.481 nan 8.150 nan 0.000 0.455 38 T N -1.760 112.858 114.554 0.106 0.000 2.833 38 T HA -0.136 4.214 4.350 0.000 0.000 0.269 38 T C 1.132 175.605 174.700 -0.378 0.000 1.054 38 T CA 1.625 63.660 62.100 -0.109 0.000 1.135 38 T CB -0.325 68.458 68.868 -0.142 0.000 0.869 38 T HN 0.620 nan 8.240 nan 0.000 0.466 39 Y N 0.056 120.434 120.300 0.130 0.000 2.467 39 Y HA 0.418 4.968 4.550 0.000 0.000 0.250 39 Y C 1.713 177.719 175.900 0.178 0.000 1.155 39 Y CA -0.708 57.478 58.100 0.144 0.000 1.249 39 Y CB 0.103 38.659 38.460 0.161 0.000 1.146 39 Y HN 0.257 nan 8.280 nan 0.000 0.524 40 G N 1.378 110.305 108.800 0.212 0.000 2.283 40 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 40 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 40 G C 0.242 175.217 174.900 0.125 0.000 1.029 40 G CA 0.526 45.729 45.100 0.172 0.000 0.840 40 G HN 0.335 nan 8.290 nan 0.000 0.505 41 K N -0.549 119.896 120.400 0.075 0.000 2.207 41 K HA 0.763 5.083 4.320 0.000 0.000 0.255 41 K C -0.034 176.391 176.600 -0.292 0.000 0.941 41 K CA -0.890 55.259 56.287 -0.231 0.000 0.825 41 K CB 0.809 33.248 32.500 -0.102 0.000 1.119 41 K HN 0.145 nan 8.250 nan 0.000 0.430 42 L N 2.659 123.628 121.223 -0.424 0.000 2.365 42 L HA 0.479 4.819 4.340 0.000 0.000 0.273 42 L C -0.564 176.106 176.870 -0.333 0.000 1.000 42 L CA -0.784 53.837 54.840 -0.366 0.000 0.819 42 L CB 2.196 44.096 42.059 -0.266 0.000 1.284 42 L HN 0.753 nan 8.230 nan 0.000 0.418 43 T N 1.509 115.894 114.554 -0.281 0.000 2.965 43 T HA 0.745 5.095 4.350 0.000 0.000 0.306 43 T C -0.835 173.730 174.700 -0.226 0.000 0.991 43 T CA -0.553 61.412 62.100 -0.226 0.000 1.001 43 T CB 0.860 69.617 68.868 -0.185 0.000 0.984 43 T HN 0.348 nan 8.240 nan 0.000 0.446 44 L N 2.133 123.218 121.223 -0.230 0.000 2.350 44 L HA 0.740 5.080 4.340 0.000 0.000 0.260 44 L C -0.649 175.972 176.870 -0.415 0.000 1.015 44 L CA -1.173 53.450 54.840 -0.361 0.000 0.821 44 L CB 2.777 44.556 42.059 -0.467 0.000 1.370 44 L HN 0.742 nan 8.230 nan 0.000 0.416 45 K N 1.401 121.474 120.400 -0.545 0.000 2.463 45 K HA 0.586 4.906 4.320 0.000 0.000 0.255 45 K C -1.790 174.430 176.600 -0.633 0.000 0.942 45 K CA -0.323 55.704 56.287 -0.433 0.000 0.814 45 K CB 1.084 33.452 32.500 -0.220 0.000 1.122 45 K HN 0.249 nan 8.250 nan 0.000 0.425 46 F N 4.169 124.053 119.950 -0.110 0.000 2.421 46 F HA 0.496 5.023 4.527 0.000 0.000 0.337 46 F C -0.094 175.669 175.800 -0.063 0.000 1.105 46 F CA -1.091 56.855 58.000 -0.090 0.000 1.049 46 F CB 1.209 40.121 39.000 -0.146 0.000 1.139 46 F HN 0.302 nan 8.300 nan 0.000 0.479 47 I N 1.723 122.479 120.570 0.309 0.000 2.498 47 I HA 0.251 4.421 4.170 0.000 0.000 0.290 47 I C -0.326 176.067 176.117 0.460 0.000 1.032 47 I CA -0.922 60.572 61.300 0.323 0.000 1.073 47 I CB 1.897 39.997 38.000 0.165 0.000 1.251 47 I HN 0.493 nan 8.210 nan 0.000 0.426 48 S N 3.394 119.398 115.700 0.506 0.000 2.545 48 S HA 0.327 4.797 4.470 0.000 0.000 0.275 48 S C 0.967 175.705 174.600 0.230 0.000 1.299 48 S CA 0.281 58.702 58.200 0.367 0.000 1.048 48 S CB 0.386 63.751 63.200 0.275 0.000 0.938 48 S HN 0.766 nan 8.310 nan 0.000 0.496 49 T N -0.023 114.642 114.554 0.184 0.000 3.044 49 T HA 0.148 4.498 4.350 0.000 0.000 0.260 49 T C 0.824 175.588 174.700 0.107 0.000 1.019 49 T CA 0.342 62.520 62.100 0.130 0.000 0.921 49 T CB -0.308 68.624 68.868 0.105 0.000 1.053 49 T HN 0.676 nan 8.240 nan 0.000 0.533 50 T N -0.957 113.670 114.554 0.122 0.000 3.293 50 T HA 0.619 4.969 4.350 0.000 0.000 0.276 50 T C 0.994 175.741 174.700 0.078 0.000 1.003 50 T CA -0.084 62.075 62.100 0.100 0.000 0.916 50 T CB -0.202 68.740 68.868 0.123 0.000 1.134 50 T HN 1.042 nan 8.240 nan 0.000 0.530 51 G N 1.562 110.405 108.800 0.072 0.000 2.757 51 G HA2 -0.025 3.935 3.960 0.000 0.000 0.638 51 G HA3 -0.025 3.935 3.960 0.000 0.000 0.638 51 G C -0.354 174.555 174.900 0.015 0.000 1.344 51 G CA -0.567 44.559 45.100 0.043 0.000 0.855 51 G HN 1.045 nan 8.290 nan 0.000 0.537 52 K N 0.849 121.239 120.400 -0.017 0.000 2.473 52 K HA 0.243 4.563 4.320 0.000 0.000 0.277 52 K C 1.203 177.713 176.600 -0.150 0.000 1.052 52 K CA 0.393 56.634 56.287 -0.076 0.000 1.114 52 K CB -0.295 32.148 32.500 -0.095 0.000 0.869 52 K HN 0.941 nan 8.250 nan 0.000 0.481 53 L N 6.244 127.314 121.223 -0.255 0.000 2.506 53 L HA 0.098 4.438 4.340 0.000 0.000 0.281 53 L C -0.901 175.742 176.870 -0.379 0.000 1.228 53 L CA -1.070 53.496 54.840 -0.457 0.000 0.850 53 L CB 0.798 42.443 42.059 -0.690 0.000 1.110 53 L HN 0.689 nan 8.230 nan 0.000 0.496 54 P HA -0.018 nan 4.420 nan 0.000 0.224 54 P C 0.009 177.035 177.300 -0.456 0.000 1.157 54 P CA 0.653 63.490 63.100 -0.438 0.000 0.799 54 P CB 0.198 31.595 31.700 -0.505 0.000 0.809 55 V N -5.589 113.980 119.914 -0.574 0.000 3.113 55 V HA 0.699 4.819 4.120 0.000 0.000 0.316 55 V C -3.007 172.879 176.094 -0.348 0.000 1.125 55 V CA -3.226 58.731 62.300 -0.570 0.000 1.026 55 V CB 1.201 32.724 31.823 -0.501 0.000 1.080 55 V HN -0.323 nan 8.190 nan 0.000 0.444 56 P HA 0.264 nan 4.420 nan 0.000 0.278 56 P C -0.098 177.168 177.300 -0.056 0.000 1.238 56 P CA -0.003 63.067 63.100 -0.050 0.000 0.794 56 P CB 0.587 32.265 31.700 -0.037 0.000 0.955 57 W N 3.563 124.917 121.300 0.089 0.000 2.302 57 W HA -0.184 4.476 4.660 0.000 0.000 0.320 57 W C -0.607 175.960 176.519 0.079 0.000 1.241 57 W CA 1.578 58.983 57.345 0.099 0.000 1.264 57 W CB -2.383 27.212 29.460 0.224 0.000 1.154 57 W HN 0.532 nan 8.180 nan 0.000 0.483 58 P HA -0.191 nan 4.420 nan 0.000 0.219 58 P C 1.497 179.016 177.300 0.366 0.000 1.146 58 P CA 2.796 66.110 63.100 0.357 0.000 0.808 58 P CB -0.599 31.290 31.700 0.315 0.000 0.779 59 T N -3.907 110.735 114.554 0.147 0.000 3.072 59 T HA 0.013 4.363 4.350 0.000 0.000 0.266 59 T C 1.489 176.489 174.700 0.500 0.000 1.127 59 T CA 0.684 62.965 62.100 0.300 0.000 1.107 59 T CB -0.934 68.000 68.868 0.111 0.000 0.910 59 T HN 0.081 nan 8.240 nan 0.000 0.513 60 L N 0.489 121.905 121.223 0.322 0.000 2.607 60 L HA 0.229 4.569 4.340 0.000 0.000 0.228 60 L C 2.415 179.389 176.870 0.173 0.000 1.123 60 L CA -0.157 54.829 54.840 0.243 0.000 0.890 60 L CB -0.183 41.944 42.059 0.114 0.000 1.103 60 L HN 0.114 nan 8.230 nan 0.000 0.468 61 V N 0.572 120.601 119.914 0.193 0.000 2.252 61 V HA -0.351 3.769 4.120 0.000 0.000 0.249 61 V C 2.793 178.924 176.094 0.062 0.000 1.056 61 V CA 2.787 65.088 62.300 0.001 0.000 1.022 61 V CB -1.055 30.634 31.823 -0.225 0.000 0.641 61 V HN 0.689 nan 8.190 nan 0.000 0.445 62 T N -2.521 112.180 114.554 0.245 0.000 2.699 62 T HA -0.282 4.068 4.350 0.000 0.000 0.268 62 T C 1.769 176.613 174.700 0.240 0.000 1.036 62 T CA 2.314 64.582 62.100 0.282 0.000 1.147 62 T CB -0.939 68.233 68.868 0.507 0.000 0.862 62 T HN 0.475 nan 8.240 nan 0.000 0.446 63 T N 2.199 116.897 114.554 0.240 0.000 2.737 63 T HA 0.203 4.553 4.350 0.000 0.000 0.265 63 T C 1.071 175.839 174.700 0.113 0.000 1.038 63 T CA 0.598 62.806 62.100 0.181 0.000 1.144 63 T CB -0.509 68.447 68.868 0.146 0.000 0.866 63 T HN 0.314 nan 8.240 nan 0.000 0.434 69 Q N 0.472 120.203 119.800 -0.114 0.000 2.439 69 Q HA -0.123 4.217 4.340 0.000 0.000 0.211 69 Q C 2.107 177.693 176.000 -0.691 0.000 0.978 69 Q CA 1.951 57.443 55.803 -0.519 0.000 0.897 69 Q CB -0.130 28.010 28.738 -0.997 0.000 0.956 69 Q HN 1.128 nan 8.270 nan 0.000 0.483 70 C N -1.575 117.496 119.300 -0.382 0.000 2.466 70 C HA 0.016 4.476 4.460 0.000 0.000 0.283 70 C C 1.502 176.067 174.990 -0.708 0.000 1.472 70 C CA -0.389 58.355 59.018 -0.457 0.000 1.765 70 C CB -1.361 26.157 27.740 -0.370 0.000 1.724 70 C HN 0.226 nan 8.230 nan 0.000 0.560 71 F N 2.113 121.945 119.950 -0.198 0.000 2.732 71 F HA 0.237 4.764 4.527 0.000 0.000 0.303 71 F C 1.484 177.243 175.800 -0.068 0.000 1.110 71 F CA -0.160 57.790 58.000 -0.082 0.000 1.355 71 F CB -0.461 38.542 39.000 0.006 0.000 1.081 71 F HN 0.069 nan 8.300 nan 0.000 0.565 72 S N 0.753 116.468 115.700 0.026 0.000 2.572 72 S HA 0.112 4.582 4.470 0.000 0.000 0.279 72 S C 0.545 175.198 174.600 0.088 0.000 1.341 72 S CA -0.626 57.589 58.200 0.025 0.000 1.043 72 S CB 0.664 63.851 63.200 -0.023 0.000 0.887 72 S HN 0.256 nan 8.310 nan 0.000 0.516 73 R N 2.086 122.601 120.500 0.024 0.000 2.248 73 R HA 0.138 4.478 4.340 0.000 0.000 0.337 73 R C -1.561 174.693 176.300 -0.077 0.000 1.085 73 R CA -0.131 55.983 56.100 0.024 0.000 0.934 73 R CB -0.007 30.305 30.300 0.019 0.000 1.034 73 R HN 0.579 nan 8.270 nan 0.000 0.465 74 Y N 6.894 127.180 120.300 -0.024 0.000 2.404 74 Y HA 0.272 4.822 4.550 0.000 0.000 0.344 74 Y C -1.636 174.239 175.900 -0.041 0.000 0.970 74 Y CA -2.355 55.720 58.100 -0.043 0.000 1.180 74 Y CB 1.047 39.482 38.460 -0.041 0.000 1.138 74 Y HN 0.569 nan 8.280 nan 0.000 0.510 75 P HA 0.026 nan 4.420 nan 0.000 0.271 75 P C -0.058 177.298 177.300 0.093 0.000 1.233 75 P CA -0.001 63.143 63.100 0.073 0.000 0.789 75 P CB 1.316 33.121 31.700 0.175 0.000 0.951 76 D N -0.119 120.369 120.400 0.148 0.000 2.133 76 D HA -0.226 4.414 4.640 0.000 0.000 0.195 76 D C 1.669 178.054 176.300 0.142 0.000 0.997 76 D CA 1.642 55.718 54.000 0.128 0.000 0.840 76 D CB -0.706 40.160 40.800 0.111 0.000 0.947 76 D HN 0.610 nan 8.370 nan 0.000 0.452 77 H N -0.190 118.906 119.070 0.043 0.000 2.567 77 H HA 0.053 4.609 4.556 0.000 0.000 0.276 77 H C 1.094 176.479 175.328 0.094 0.000 1.016 77 H CA 0.653 56.732 56.048 0.051 0.000 1.186 77 H CB -0.420 29.359 29.762 0.029 0.000 1.351 77 H HN 0.275 nan 8.280 nan 0.000 0.605 78 M N 0.076 119.501 119.600 -0.291 0.000 2.313 78 M HA 0.155 4.635 4.480 0.000 0.000 0.273 78 M C 1.059 177.434 176.300 0.126 0.000 1.049 78 M CA -0.243 55.006 55.300 -0.086 0.000 1.004 78 M CB 0.493 32.990 32.600 -0.170 0.000 1.461 78 M HN -0.090 nan 8.290 nan 0.000 0.514 79 K N 1.441 121.871 120.400 0.050 0.000 2.242 79 K HA -0.169 4.151 4.320 0.000 0.000 0.206 79 K C 1.694 178.208 176.600 -0.143 0.000 1.045 79 K CA 1.431 57.707 56.287 -0.018 0.000 0.930 79 K CB -0.618 31.874 32.500 -0.013 0.000 0.726 79 K HN 0.262 nan 8.250 nan 0.000 0.462 80 R N 0.551 120.937 120.500 -0.190 0.000 2.323 80 R HA -0.016 4.324 4.340 0.000 0.000 0.198 80 R C 0.891 176.802 176.300 -0.648 0.000 0.988 80 R CA 0.619 56.488 56.100 -0.385 0.000 1.041 80 R CB -0.011 30.061 30.300 -0.381 0.000 0.926 80 R HN 0.317 nan 8.270 nan 0.000 0.476 81 H N -1.816 117.131 119.070 -0.204 0.000 2.672 81 H HA 0.120 4.676 4.556 0.000 0.000 0.277 81 H C -0.365 174.774 175.328 -0.316 0.000 1.074 81 H CA -0.181 55.733 56.048 -0.223 0.000 1.173 81 H CB 0.636 30.190 29.762 -0.347 0.000 1.558 81 H HN 0.082 nan 8.280 nan 0.000 0.539 82 D N 1.148 121.226 120.400 -0.536 0.000 2.563 82 D HA -0.034 4.606 4.640 0.000 0.000 0.222 82 D C 1.118 177.187 176.300 -0.385 0.000 1.145 82 D CA -0.476 53.044 54.000 -0.801 0.000 1.001 82 D CB -0.434 39.679 40.800 -1.144 0.000 1.049 82 D HN 0.098 nan 8.370 nan 0.000 0.515 83 F N 2.861 122.550 119.950 -0.436 0.000 2.065 83 F HA -0.262 4.265 4.527 0.000 0.000 0.298 83 F C 1.328 176.905 175.800 -0.373 0.000 1.112 83 F CA 1.668 59.406 58.000 -0.437 0.000 1.212 83 F CB -0.395 38.234 39.000 -0.618 0.000 0.975 83 F HN 0.188 nan 8.300 nan 0.000 0.476 84 F N 0.981 120.802 119.950 -0.215 0.000 2.087 84 F HA -0.247 4.280 4.527 0.000 0.000 0.299 84 F C 2.443 178.100 175.800 -0.239 0.000 1.100 84 F CA 2.106 59.962 58.000 -0.240 0.000 1.226 84 F CB -1.176 37.760 39.000 -0.107 0.000 0.983 84 F HN -0.075 nan 8.300 nan 0.000 0.479 85 K N 0.235 120.560 120.400 -0.124 0.000 2.062 85 K HA -0.121 4.199 4.320 0.000 0.000 0.205 85 K C 2.392 178.963 176.600 -0.048 0.000 1.051 85 K CA 1.470 57.654 56.287 -0.172 0.000 0.941 85 K CB -0.436 31.884 32.500 -0.301 0.000 0.719 85 K HN 0.324 nan 8.250 nan 0.000 0.440 86 S N 1.097 116.678 115.700 -0.200 0.000 2.400 86 S HA -0.141 4.329 4.470 0.000 0.000 0.232 86 S C 2.142 176.616 174.600 -0.211 0.000 1.025 86 S CA 1.135 59.211 58.200 -0.206 0.000 0.993 86 S CB -0.244 62.793 63.200 -0.273 0.000 0.808 86 S HN 0.277 nan 8.310 nan 0.000 0.478 87 A N 1.142 123.764 122.820 -0.330 0.000 2.168 87 A HA 0.339 4.659 4.320 0.000 0.000 0.215 87 A C 1.146 178.740 177.584 0.017 0.000 1.152 87 A CA 0.381 52.293 52.037 -0.209 0.000 0.716 87 A CB -0.412 18.434 19.000 -0.257 0.000 0.794 87 A HN 0.521 nan 8.150 nan 0.000 0.465 88 M N -0.346 119.314 119.600 0.099 0.000 2.247 88 M HA 0.218 4.698 4.480 0.000 0.000 0.326 88 M C -1.620 174.739 176.300 0.098 0.000 1.134 88 M CA -2.251 53.176 55.300 0.211 0.000 1.136 88 M CB 0.156 33.041 32.600 0.475 0.000 1.454 88 M HN -0.053 nan 8.290 nan 0.000 0.467 89 P HA 0.015 nan 4.420 nan 0.000 0.235 89 P C 0.536 177.942 177.300 0.176 0.000 1.177 89 P CA 0.912 64.108 63.100 0.160 0.000 0.785 89 P CB 0.220 31.901 31.700 -0.031 0.000 0.885 90 E N 0.561 120.816 120.200 0.092 0.000 2.147 90 E HA 0.029 4.379 4.350 0.000 0.000 0.199 90 E C 1.410 178.050 176.600 0.066 0.000 1.005 90 E CA 1.639 58.081 56.400 0.069 0.000 0.810 90 E CB -0.878 28.851 29.700 0.049 0.000 0.736 90 E HN 0.368 nan 8.360 nan 0.000 0.460 91 G N -0.942 107.903 108.800 0.075 0.000 2.610 91 G HA2 -0.050 3.910 3.960 0.000 0.000 0.304 91 G HA3 -0.050 3.910 3.960 0.000 0.000 0.304 91 G C -1.086 173.858 174.900 0.073 0.000 1.309 91 G CA -0.530 44.565 45.100 -0.010 0.000 0.906 91 G HN 0.333 nan 8.290 nan 0.000 0.521 92 Y N -2.979 117.408 120.300 0.145 0.000 2.588 92 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 92 Y C -0.202 175.800 175.900 0.171 0.000 1.065 92 Y CA -1.612 56.611 58.100 0.206 0.000 1.038 92 Y CB 1.145 39.842 38.460 0.394 0.000 1.297 92 Y HN 0.769 nan 8.280 nan 0.000 0.467 93 V N 2.604 122.729 119.914 0.352 0.000 2.439 93 V HA 0.404 4.524 4.120 0.000 0.000 0.282 93 V C -0.562 175.740 176.094 0.345 0.000 1.039 93 V CA -0.556 61.891 62.300 0.245 0.000 0.913 93 V CB 1.256 33.176 31.823 0.161 0.000 0.983 93 V HN 0.841 nan 8.190 nan 0.000 0.460 94 Q N 3.364 123.344 119.800 0.300 0.000 2.327 94 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 94 Q C -0.948 175.170 176.000 0.196 0.000 1.022 94 Q CA -0.428 55.556 55.803 0.301 0.000 0.773 94 Q CB 1.725 30.694 28.738 0.385 0.000 1.251 94 Q HN 0.819 nan 8.270 nan 0.000 0.457 95 E N 2.659 122.955 120.200 0.160 0.000 2.256 95 E HA 0.582 4.932 4.350 0.000 0.000 0.267 95 E C -0.996 175.680 176.600 0.127 0.000 0.892 95 E CA -0.830 55.643 56.400 0.122 0.000 0.775 95 E CB 1.972 31.727 29.700 0.092 0.000 1.207 95 E HN 0.389 nan 8.360 nan 0.000 0.420 96 R N 0.581 121.145 120.500 0.106 0.000 2.774 96 R HA 0.514 4.854 4.340 0.000 0.000 0.272 96 R C -1.224 175.099 176.300 0.039 0.000 1.000 96 R CA -0.803 55.358 56.100 0.102 0.000 0.906 96 R CB 2.511 32.883 30.300 0.120 0.000 1.227 96 R HN 0.408 nan 8.270 nan 0.000 0.468 97 T N 2.209 116.772 114.554 0.014 0.000 2.840 97 T HA 0.536 4.886 4.350 0.000 0.000 0.287 97 T C -0.437 174.105 174.700 -0.264 0.000 0.991 97 T CA -0.428 61.581 62.100 -0.151 0.000 0.964 97 T CB 0.819 69.590 68.868 -0.161 0.000 0.954 97 T HN 0.292 nan 8.240 nan 0.000 0.438 98 I N 3.747 124.046 120.570 -0.452 0.000 2.406 98 I HA 0.474 4.644 4.170 0.000 0.000 0.290 98 I C -1.057 174.622 176.117 -0.731 0.000 0.999 98 I CA -0.775 60.145 61.300 -0.634 0.000 1.124 98 I CB 1.376 38.939 38.000 -0.728 0.000 1.289 98 I HN 0.512 nan 8.210 nan 0.000 0.441 99 F N 6.020 125.712 119.950 -0.429 0.000 2.375 99 F HA 0.453 4.980 4.527 0.000 0.000 0.361 99 F C -0.316 175.268 175.800 -0.360 0.000 1.117 99 F CA -0.572 57.263 58.000 -0.276 0.000 1.037 99 F CB 0.680 39.624 39.000 -0.093 0.000 1.192 99 F HN 0.180 nan 8.300 nan 0.000 0.452 100 F N 2.534 122.511 119.950 0.045 0.000 2.421 100 F HA 0.272 4.799 4.527 0.000 0.000 0.358 100 F C 0.725 176.559 175.800 0.055 0.000 1.115 100 F CA -1.003 57.035 58.000 0.062 0.000 1.160 100 F CB 0.790 39.826 39.000 0.059 0.000 1.123 100 F HN 0.353 nan 8.300 nan 0.000 0.508 101 K N 4.234 124.758 120.400 0.207 0.000 2.504 101 K HA -0.110 4.210 4.320 0.000 0.000 0.278 101 K C 0.133 176.796 176.600 0.105 0.000 1.025 101 K CA 0.640 57.002 56.287 0.125 0.000 1.093 101 K CB 0.026 32.583 32.500 0.096 0.000 0.873 101 K HN 0.756 nan 8.250 nan 0.000 0.483 102 D N 1.526 121.963 120.400 0.061 0.000 3.012 102 D HA -0.211 4.429 4.640 0.000 0.000 0.222 102 D C -0.333 175.978 176.300 0.018 0.000 1.167 102 D CA 1.305 55.324 54.000 0.033 0.000 0.854 102 D CB -0.829 39.988 40.800 0.028 0.000 1.107 102 D HN 0.707 nan 8.370 nan 0.000 0.421 103 D N -1.727 118.679 120.400 0.011 0.000 2.921 103 D HA 0.528 5.168 4.640 0.000 0.000 0.329 103 D C 0.665 176.799 176.300 -0.277 0.000 1.293 103 D CA 0.263 54.214 54.000 -0.082 0.000 0.964 103 D CB 0.702 41.510 40.800 0.013 0.000 1.435 103 D HN -0.011 nan 8.370 nan 0.000 0.548 104 G N -0.652 107.601 108.800 -0.911 0.000 2.583 104 G HA2 0.442 4.402 3.960 0.000 0.000 0.275 104 G HA3 0.442 4.402 3.960 0.000 0.000 0.275 104 G C -0.369 174.041 174.900 -0.817 0.000 1.342 104 G CA -0.002 44.015 45.100 -1.806 0.000 1.030 104 G HN 0.701 nan 8.290 nan 0.000 0.520 105 N N -3.273 115.180 118.700 -0.412 0.000 2.484 105 N HA 0.435 5.175 4.740 0.000 0.000 0.269 105 N C -1.894 173.881 175.510 0.443 0.000 1.237 105 N CA -0.864 52.226 53.050 0.066 0.000 0.838 105 N CB 1.302 39.595 38.487 -0.323 0.000 1.593 105 N HN 0.334 nan 8.380 nan 0.000 0.485 106 Y N -0.024 120.403 120.300 0.213 0.000 2.420 106 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 106 Y C -0.095 175.774 175.900 -0.052 0.000 1.094 106 Y CA -1.018 57.172 58.100 0.150 0.000 1.126 106 Y CB 1.756 40.325 38.460 0.181 0.000 1.217 106 Y HN 0.409 nan 8.280 nan 0.000 0.462 107 K N 2.057 122.545 120.400 0.147 0.000 2.463 107 K HA 0.598 4.918 4.320 0.000 0.000 0.255 107 K C -0.742 175.881 176.600 0.038 0.000 0.942 107 K CA -0.698 55.613 56.287 0.040 0.000 0.814 107 K CB 2.055 34.557 32.500 0.003 0.000 1.122 107 K HN 0.761 nan 8.250 nan 0.000 0.425 108 T N -0.146 114.434 114.554 0.042 0.000 2.906 108 T HA 0.628 4.978 4.350 0.000 0.000 0.295 108 T C -0.794 173.938 174.700 0.053 0.000 1.075 108 T CA -1.082 61.041 62.100 0.039 0.000 1.005 108 T CB 2.256 71.161 68.868 0.061 0.000 1.136 108 T HN 0.688 nan 8.240 nan 0.000 0.498 109 R N 0.607 121.134 120.500 0.046 0.000 2.584 109 R HA 0.770 5.110 4.340 0.000 0.000 0.276 109 R C -1.868 174.468 176.300 0.060 0.000 1.046 109 R CA -0.671 55.465 56.100 0.060 0.000 0.906 109 R CB 1.666 31.995 30.300 0.047 0.000 1.215 109 R HN 1.147 nan 8.270 nan 0.000 0.449 110 A N 2.812 125.684 122.820 0.086 0.000 2.594 110 A HA 0.566 4.886 4.320 0.000 0.000 0.291 110 A C -1.586 176.043 177.584 0.076 0.000 1.105 110 A CA -0.808 51.273 52.037 0.075 0.000 0.694 110 A CB 2.107 21.163 19.000 0.094 0.000 1.291 110 A HN 0.769 nan 8.150 nan 0.000 0.410 111 E N 0.227 120.446 120.200 0.032 0.000 2.218 111 E HA 0.480 4.830 4.350 0.000 0.000 0.263 111 E C -1.203 175.345 176.600 -0.086 0.000 0.879 111 E CA -0.704 55.688 56.400 -0.015 0.000 0.762 111 E CB 2.250 31.947 29.700 -0.005 0.000 1.166 111 E HN 0.798 nan 8.360 nan 0.000 0.415 112 V N 2.151 121.918 119.914 -0.245 0.000 2.409 112 V HA 0.753 4.873 4.120 0.000 0.000 0.291 112 V C -0.710 175.171 176.094 -0.356 0.000 1.020 112 V CA -0.345 61.757 62.300 -0.331 0.000 0.848 112 V CB 0.922 32.538 31.823 -0.345 0.000 0.990 112 V HN 0.729 nan 8.190 nan 0.000 0.430 113 K N 4.087 124.353 120.400 -0.222 0.000 2.615 113 K HA 0.510 4.830 4.320 0.000 0.000 0.291 113 K C -1.640 174.874 176.600 -0.144 0.000 1.017 113 K CA -0.872 55.334 56.287 -0.135 0.000 0.882 113 K CB 1.452 33.932 32.500 -0.034 0.000 1.522 113 K HN 0.457 nan 8.250 nan 0.000 0.412 114 F N 1.183 121.110 119.950 -0.038 0.000 2.389 114 F HA 0.266 4.793 4.527 0.000 0.000 0.337 114 F C 0.276 176.060 175.800 -0.026 0.000 1.112 114 F CA -0.038 57.939 58.000 -0.038 0.000 1.192 114 F CB 1.238 40.199 39.000 -0.066 0.000 1.185 114 F HN 0.385 nan 8.300 nan 0.000 0.552 115 E N 1.877 122.184 120.200 0.178 0.000 2.518 115 E HA 0.406 4.756 4.350 0.000 0.000 0.240 115 E C 0.462 177.129 176.600 0.112 0.000 0.996 115 E CA -0.227 56.234 56.400 0.102 0.000 0.768 115 E CB 1.225 30.953 29.700 0.047 0.000 1.329 115 E HN 0.863 nan 8.360 nan 0.000 0.408 116 G N 3.504 112.366 108.800 0.102 0.000 2.543 116 G HA2 -0.347 3.613 3.960 0.000 0.000 0.286 116 G HA3 -0.347 3.613 3.960 0.000 0.000 0.286 116 G C 0.402 175.365 174.900 0.105 0.000 1.153 116 G CA 0.338 45.479 45.100 0.068 0.000 0.968 116 G HN 0.592 nan 8.290 nan 0.000 0.544 117 D N 1.049 121.512 120.400 0.106 0.000 2.360 117 D HA 0.177 4.817 4.640 0.000 0.000 0.210 117 D C 0.705 177.169 176.300 0.274 0.000 1.047 117 D CA 0.949 55.028 54.000 0.131 0.000 0.854 117 D CB 0.402 41.227 40.800 0.043 0.000 0.936 117 D HN 0.304 nan 8.370 nan 0.000 0.514 118 T N 2.031 116.717 114.554 0.221 0.000 2.829 118 T HA 0.223 4.573 4.350 0.000 0.000 0.282 118 T C -0.099 174.597 174.700 -0.007 0.000 0.990 118 T CA -0.552 61.618 62.100 0.118 0.000 1.028 118 T CB 2.084 70.984 68.868 0.053 0.000 0.951 118 T HN -0.052 nan 8.240 nan 0.000 0.460 119 L N 5.099 126.189 121.223 -0.221 0.000 2.290 119 L HA 0.573 4.913 4.340 0.000 0.000 0.284 119 L C -0.874 175.877 176.870 -0.198 0.000 1.078 119 L CA -0.269 54.223 54.840 -0.579 0.000 0.815 119 L CB 0.923 42.688 42.059 -0.491 0.000 1.162 119 L HN 0.378 nan 8.230 nan 0.000 0.435 120 V N 5.742 125.540 119.914 -0.193 0.000 2.495 120 V HA 0.384 4.504 4.120 0.000 0.000 0.298 120 V C -0.308 175.752 176.094 -0.057 0.000 1.031 120 V CA -0.767 61.489 62.300 -0.074 0.000 0.871 120 V CB 2.040 33.832 31.823 -0.053 0.000 0.988 120 V HN 0.814 nan 8.190 nan 0.000 0.432 121 N N 4.991 123.695 118.700 0.007 0.000 2.564 121 N HA 0.406 5.146 4.740 0.000 0.000 0.248 121 N C -0.556 174.983 175.510 0.048 0.000 0.986 121 N CA -0.680 52.389 53.050 0.032 0.000 0.921 121 N CB 0.848 39.390 38.487 0.092 0.000 1.136 121 N HN 0.669 nan 8.380 nan 0.000 0.509 122 R N 3.430 123.945 120.500 0.025 0.000 2.275 122 R HA 0.584 4.924 4.340 0.000 0.000 0.326 122 R C -0.565 175.752 176.300 0.028 0.000 0.973 122 R CA -0.606 55.510 56.100 0.027 0.000 0.854 122 R CB 0.416 30.727 30.300 0.018 0.000 1.156 122 R HN 0.318 nan 8.270 nan 0.000 0.487 123 I N 0.528 121.116 120.570 0.030 0.000 2.569 123 I HA 0.404 4.574 4.170 0.000 0.000 0.296 123 I C -0.134 175.972 176.117 -0.017 0.000 1.028 123 I CA -0.920 60.392 61.300 0.019 0.000 1.082 123 I CB 2.384 40.404 38.000 0.033 0.000 1.264 123 I HN 0.525 nan 8.210 nan 0.000 0.429 124 E N 4.806 124.989 120.200 -0.028 0.000 2.238 124 E HA 0.702 5.052 4.350 0.000 0.000 0.267 124 E C -1.620 174.929 176.600 -0.085 0.000 0.887 124 E CA -0.860 55.498 56.400 -0.069 0.000 0.769 124 E CB 3.207 32.877 29.700 -0.050 0.000 1.187 124 E HN 0.483 nan 8.360 nan 0.000 0.416 125 L N 2.577 123.708 121.223 -0.153 0.000 2.409 125 L HA 0.621 4.961 4.340 0.000 0.000 0.262 125 L C -1.651 175.120 176.870 -0.164 0.000 0.992 125 L CA -0.637 54.108 54.840 -0.159 0.000 0.817 125 L CB 1.731 43.637 42.059 -0.256 0.000 1.350 125 L HN 0.313 nan 8.230 nan 0.000 0.411 126 K N 2.427 122.778 120.400 -0.080 0.000 2.578 126 K HA 0.696 5.016 4.320 0.000 0.000 0.250 126 K C -0.896 175.775 176.600 0.118 0.000 0.955 126 K CA -0.279 56.002 56.287 -0.009 0.000 0.825 126 K CB 1.962 34.464 32.500 0.003 0.000 1.151 126 K HN 0.726 nan 8.250 nan 0.000 0.432 127 G N 4.528 113.446 108.800 0.197 0.000 2.415 127 G HA2 0.715 4.675 3.960 0.000 0.000 0.327 127 G HA3 0.715 4.675 3.960 0.000 0.000 0.327 127 G C -0.725 174.476 174.900 0.503 0.000 1.182 127 G CA -0.759 44.660 45.100 0.532 0.000 0.924 127 G HN 0.685 nan 8.290 nan 0.000 0.470 128 I N -1.492 119.378 120.570 0.500 0.000 3.095 128 I HA 0.655 4.825 4.170 0.000 0.000 0.310 128 I C -0.716 175.376 176.117 -0.042 0.000 1.196 128 I CA -1.006 60.443 61.300 0.248 0.000 0.985 128 I CB 2.717 40.779 38.000 0.104 0.000 1.250 128 I HN 0.472 nan 8.210 nan 0.000 0.446 129 D N 0.811 121.199 120.400 -0.021 0.000 3.090 129 D HA -0.187 4.453 4.640 0.000 0.000 0.215 129 D C -0.549 175.544 176.300 -0.346 0.000 1.140 129 D CA 1.071 54.968 54.000 -0.173 0.000 0.937 129 D CB -1.562 39.099 40.800 -0.233 0.000 1.108 129 D HN 0.473 nan 8.370 nan 0.000 0.420 130 F N 1.266 121.232 119.950 0.026 0.000 2.484 130 F HA 0.133 4.660 4.527 0.000 0.000 0.360 130 F C 1.578 177.369 175.800 -0.015 0.000 1.101 130 F CA -0.010 57.982 58.000 -0.013 0.000 1.251 130 F CB 0.524 39.499 39.000 -0.041 0.000 1.132 130 F HN -0.330 nan 8.300 nan 0.000 0.570 131 K N 3.689 124.141 120.400 0.087 0.000 2.315 131 K HA 0.002 4.322 4.320 0.000 0.000 0.291 131 K C 0.956 177.595 176.600 0.065 0.000 1.074 131 K CA -0.280 56.040 56.287 0.054 0.000 0.936 131 K CB 0.528 33.037 32.500 0.016 0.000 1.049 131 K HN 0.540 nan 8.250 nan 0.000 0.471 132 E N 2.449 122.687 120.200 0.064 0.000 2.233 132 E HA -0.289 4.061 4.350 0.000 0.000 0.210 132 E C 1.226 177.828 176.600 0.003 0.000 1.046 132 E CA 2.459 58.883 56.400 0.040 0.000 0.844 132 E CB -0.015 29.714 29.700 0.048 0.000 0.741 132 E HN 0.883 nan 8.360 nan 0.000 0.465 133 D N -0.363 120.041 120.400 0.006 0.000 2.402 133 D HA 0.333 4.973 4.640 0.000 0.000 0.216 133 D C 0.829 177.123 176.300 -0.010 0.000 1.128 133 D CA 0.457 54.454 54.000 -0.005 0.000 0.833 133 D CB -0.077 nan 40.800 nan 0.000 0.971 133 D HN 0.224 nan 8.370 nan 0.000 0.503 134 G N -0.406 108.389 108.800 -0.007 0.000 2.667 134 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 134 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 134 G C 0.818 175.691 174.900 -0.045 0.000 1.212 134 G CA -0.039 45.057 45.100 -0.007 0.000 0.874 134 G HN 0.396 nan 8.290 nan 0.000 0.561 135 N N -0.519 118.157 118.700 -0.040 0.000 2.192 135 N HA -0.182 4.558 4.740 0.000 0.000 0.188 135 N C 1.804 177.218 175.510 -0.161 0.000 1.013 135 N CA 0.817 53.827 53.050 -0.067 0.000 0.863 135 N CB -0.098 38.368 38.487 -0.035 0.000 0.990 135 N HN 0.381 nan 8.380 nan 0.000 0.430 136 I N 0.345 120.782 120.570 -0.222 0.000 2.368 136 I HA -0.106 4.064 4.170 0.000 0.000 0.238 136 I C 1.787 177.624 176.117 -0.468 0.000 1.076 136 I CA 0.877 61.935 61.300 -0.403 0.000 1.397 136 I CB -0.555 37.114 38.000 -0.551 0.000 1.141 136 I HN 0.021 nan 8.210 nan 0.000 0.430 137 L N 0.383 121.422 121.223 -0.307 0.000 2.362 137 L HA -0.023 4.317 4.340 0.000 0.000 0.219 137 L C 2.260 178.954 176.870 -0.293 0.000 1.134 137 L CA 1.173 55.820 54.840 -0.321 0.000 0.807 137 L CB -1.065 40.907 42.059 -0.146 0.000 0.927 137 L HN 0.368 nan 8.230 nan 0.000 0.447 138 G N -2.776 105.898 108.800 -0.211 0.000 2.683 138 G HA2 -0.089 3.871 3.960 0.000 0.000 0.213 138 G HA3 -0.089 3.871 3.960 0.000 0.000 0.213 138 G C 0.385 175.270 174.900 -0.025 0.000 1.142 138 G CA -0.197 44.850 45.100 -0.089 0.000 0.793 138 G HN 0.532 nan 8.290 nan 0.000 0.534 139 H N -0.195 118.810 119.070 -0.108 0.000 2.672 139 H HA -0.101 4.455 4.556 0.000 0.000 0.325 139 H C 0.782 176.078 175.328 -0.054 0.000 1.158 139 H CA 1.251 57.241 56.048 -0.097 0.000 1.134 139 H CB -1.082 28.622 29.762 -0.096 0.000 1.553 139 H HN 0.465 nan 8.280 nan 0.000 0.419 140 K N 0.487 120.900 120.400 0.021 0.000 2.358 140 K HA 0.197 4.517 4.320 0.000 0.000 0.200 140 K C 0.934 177.554 176.600 0.035 0.000 1.030 140 K CA 0.062 56.365 56.287 0.026 0.000 1.097 140 K CB 0.901 33.403 32.500 0.003 0.000 0.862 140 K HN 0.194 nan 8.250 nan 0.000 0.534 141 L N 1.364 122.606 121.223 0.032 0.000 2.357 141 L HA 0.295 4.635 4.340 0.000 0.000 0.273 141 L C 0.281 177.217 176.870 0.111 0.000 1.080 141 L CA -0.818 54.056 54.840 0.056 0.000 0.803 141 L CB 0.572 42.643 42.059 0.019 0.000 1.174 141 L HN -0.065 nan 8.230 nan 0.000 0.443 142 E N 0.392 120.665 120.200 0.122 0.000 2.383 142 E HA 0.002 4.352 4.350 0.000 0.000 0.264 142 E C -1.157 175.572 176.600 0.216 0.000 1.050 142 E CA -0.307 56.185 56.400 0.153 0.000 0.896 142 E CB 0.844 30.619 29.700 0.125 0.000 0.982 142 E HN 0.438 nan 8.360 nan 0.000 0.424 143 Y N 5.098 125.461 120.300 0.105 0.000 2.636 143 Y HA 0.073 4.623 4.550 0.000 0.000 0.334 143 Y C -0.209 175.771 175.900 0.133 0.000 1.286 143 Y CA -0.020 58.155 58.100 0.125 0.000 1.688 143 Y CB -0.691 37.819 38.460 0.084 0.000 1.662 143 Y HN 0.480 nan 8.280 nan 0.000 0.465 144 N N 1.164 119.908 118.700 0.074 0.000 3.277 144 N HA 0.392 5.132 4.740 0.000 0.000 0.278 144 N C -2.237 173.407 175.510 0.223 0.000 1.544 144 N CA -0.978 52.119 53.050 0.079 0.000 0.869 144 N CB 1.777 40.325 38.487 0.101 0.000 1.584 144 N HN 0.193 nan 8.380 nan 0.000 0.564 145 Y N -0.240 120.078 120.300 0.030 0.000 2.465 145 Y HA 0.312 4.862 4.550 0.000 0.000 0.323 145 Y C -1.418 174.511 175.900 0.049 0.000 1.191 145 Y CA -0.763 57.384 58.100 0.079 0.000 1.082 145 Y CB 1.572 40.074 38.460 0.070 0.000 1.334 145 Y HN 0.573 nan 8.280 nan 0.000 0.449 146 N N 1.941 120.606 118.700 -0.059 0.000 2.434 146 N HA 0.384 5.124 4.740 0.000 0.000 0.266 146 N C -0.789 174.623 175.510 -0.164 0.000 1.223 146 N CA -0.186 52.766 53.050 -0.163 0.000 0.972 146 N CB 1.022 39.281 38.487 -0.381 0.000 1.207 146 N HN 0.502 nan 8.380 nan 0.000 0.525 147 c N 0.047 118.507 118.600 -0.232 0.000 2.443 147 c HA 0.477 5.047 4.570 0.000 0.000 0.369 147 c C 0.222 174.079 174.090 -0.388 0.000 1.241 147 c CA -0.041 56.212 56.329 -0.128 0.000 2.413 147 c CB -0.535 41.933 42.510 -0.070 0.000 2.451 147 c HN 0.724 nan 8.230 nan 0.000 0.595 148 H N -0.660 118.405 119.070 -0.007 0.000 2.981 148 H HA 0.366 4.922 4.556 0.000 0.000 0.327 148 H C -1.175 174.103 175.328 -0.083 0.000 1.342 148 H CA -0.593 55.431 56.048 -0.041 0.000 1.123 148 H CB 0.855 30.582 29.762 -0.058 0.000 1.851 148 H HN 0.621 nan 8.280 nan 0.000 0.531 149 N N -0.017 118.702 118.700 0.032 0.000 2.372 149 N HA 0.500 5.240 4.740 0.000 0.000 0.291 149 N C -1.410 173.854 175.510 -0.411 0.000 1.024 149 N CA -0.707 52.240 53.050 -0.172 0.000 0.873 149 N CB 2.475 40.697 38.487 -0.442 0.000 1.206 149 N HN 0.095 nan 8.380 nan 0.000 0.486 150 V N 3.043 122.694 119.914 -0.439 0.000 2.350 150 V HA 0.239 4.359 4.120 0.000 0.000 0.276 150 V C -0.874 174.997 176.094 -0.372 0.000 1.028 150 V CA -0.515 61.515 62.300 -0.450 0.000 0.860 150 V CB -0.342 31.184 31.823 -0.495 0.000 0.990 150 V HN 0.588 nan 8.190 nan 0.000 0.453 151 Y N 5.399 125.754 120.300 0.091 0.000 2.327 151 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 151 Y C 0.348 176.254 175.900 0.011 0.000 1.035 151 Y CA -0.487 57.651 58.100 0.062 0.000 1.165 151 Y CB 0.955 39.440 38.460 0.042 0.000 1.181 151 Y HN 0.436 nan 8.280 nan 0.000 0.494 152 I N 5.370 125.944 120.570 0.005 0.000 2.530 152 I HA 0.586 4.756 4.170 0.000 0.000 0.297 152 I C -0.428 175.670 176.117 -0.032 0.000 1.011 152 I CA -0.946 60.298 61.300 -0.094 0.000 1.107 152 I CB 1.679 39.487 38.000 -0.321 0.000 1.285 152 I HN 0.582 nan 8.210 nan 0.000 0.436 153 M N 3.541 123.142 119.600 0.002 0.000 2.569 153 M HA 0.813 5.293 4.480 0.000 0.000 0.279 153 M C -1.035 175.268 176.300 0.004 0.000 1.253 153 M CA -0.835 54.491 55.300 0.044 0.000 0.867 153 M CB 2.033 34.664 32.600 0.052 0.000 1.727 153 M HN 0.472 nan 8.290 nan 0.000 0.467 154 A N 0.629 123.468 122.820 0.031 0.000 2.407 154 A HA 0.440 4.760 4.320 0.000 0.000 0.248 154 A C -0.706 176.865 177.584 -0.020 0.000 1.082 154 A CA -0.050 51.985 52.037 -0.004 0.000 0.785 154 A CB 0.177 19.197 19.000 0.033 0.000 1.020 154 A HN 0.821 nan 8.150 nan 0.000 0.489 155 D N 1.669 122.039 120.400 -0.051 0.000 2.404 155 D HA 0.416 5.056 4.640 0.000 0.000 0.267 155 D C 1.207 177.494 176.300 -0.022 0.000 1.194 155 D CA 0.249 54.226 54.000 -0.038 0.000 0.910 155 D CB 0.782 41.546 40.800 -0.060 0.000 1.090 155 D HN 0.583 nan 8.370 nan 0.000 0.511 156 K N 1.501 121.900 120.400 -0.002 0.000 2.103 156 K HA -0.201 4.119 4.320 0.000 0.000 0.207 156 K C 2.004 178.610 176.600 0.011 0.000 1.048 156 K CA 2.307 58.599 56.287 0.009 0.000 0.930 156 K CB -1.228 31.280 32.500 0.013 0.000 0.716 156 K HN 0.504 nan 8.250 nan 0.000 0.444 157 Q N -0.261 119.543 119.800 0.007 0.000 2.123 157 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 157 Q C 2.481 178.488 176.000 0.011 0.000 0.966 157 Q CA 2.181 57.990 55.803 0.010 0.000 0.845 157 Q CB -0.964 nan 28.738 nan 0.000 0.907 157 Q HN 0.838 nan 8.270 nan 0.000 0.439 158 K N 0.682 121.083 120.400 0.003 0.000 2.459 158 K HA 0.144 4.464 4.320 0.000 0.000 0.193 158 K C 1.013 177.624 176.600 0.018 0.000 1.030 158 K CA 0.748 57.038 56.287 0.005 0.000 1.026 158 K CB -0.325 nan 32.500 nan 0.000 0.809 158 K HN 0.784 nan 8.250 nan 0.000 0.504 159 N N -1.721 116.990 118.700 0.020 0.000 2.776 159 N HA -0.132 4.608 4.740 0.000 0.000 0.249 159 N C 0.251 175.805 175.510 0.073 0.000 1.111 159 N CA 1.531 54.611 53.050 0.050 0.000 0.711 159 N CB -1.519 37.008 38.487 0.068 0.000 1.065 159 N HN 0.890 nan 8.380 nan 0.000 0.556 160 G N -1.231 107.544 108.800 -0.041 0.000 2.696 160 G HA2 0.577 4.537 3.960 0.000 0.000 0.151 160 G HA3 0.577 4.537 3.960 0.000 0.000 0.151 160 G C -0.707 173.933 174.900 -0.434 0.000 1.197 160 G CA -0.207 44.723 45.100 -0.284 0.000 1.053 160 G HN 0.662 nan 8.290 nan 0.000 0.546 161 I N -1.981 118.206 120.570 -0.638 0.000 3.108 161 I HA 0.842 5.012 4.170 0.000 0.000 0.312 161 I C -0.976 175.005 176.117 -0.225 0.000 1.095 161 I CA -1.177 59.874 61.300 -0.415 0.000 1.000 161 I CB 2.596 40.263 38.000 -0.556 0.000 1.229 161 I HN 0.442 nan 8.210 nan 0.000 0.454 162 K N 2.796 123.125 120.400 -0.119 0.000 2.358 162 K HA 0.676 4.996 4.320 0.000 0.000 0.260 162 K C -1.837 174.773 176.600 0.017 0.000 0.956 162 K CA -0.537 55.733 56.287 -0.028 0.000 0.834 162 K CB 1.963 34.465 32.500 0.004 0.000 1.102 162 K HN 0.622 nan 8.250 nan 0.000 0.431 163 V N 4.998 124.954 119.914 0.070 0.000 2.581 163 V HA 0.463 4.583 4.120 0.000 0.000 0.303 163 V C -0.484 175.729 176.094 0.198 0.000 1.041 163 V CA -0.887 61.503 62.300 0.149 0.000 0.907 163 V CB 1.671 33.610 31.823 0.194 0.000 0.994 163 V HN 0.989 nan 8.190 nan 0.000 0.442 164 N N 3.508 122.368 118.700 0.265 0.000 2.329 164 N HA 0.734 5.474 4.740 0.000 0.000 0.282 164 N C -1.274 174.495 175.510 0.430 0.000 1.198 164 N CA -0.393 52.765 53.050 0.181 0.000 0.790 164 N CB 3.351 41.839 38.487 0.002 0.000 1.579 164 N HN 0.647 nan 8.380 nan 0.000 0.475 165 F N -3.238 116.695 119.950 -0.029 0.000 2.890 165 F HA 0.476 5.003 4.527 0.000 0.000 0.326 165 F C -1.974 173.766 175.800 -0.100 0.000 1.143 165 F CA -0.992 56.996 58.000 -0.021 0.000 0.906 165 F CB 0.740 39.700 39.000 -0.066 0.000 1.303 165 F HN 0.364 nan 8.300 nan 0.000 0.447 166 K N 2.461 122.869 120.400 0.013 0.000 2.483 166 K HA 0.682 5.002 4.320 0.000 0.000 0.256 166 K C -1.019 175.559 176.600 -0.038 0.000 0.961 166 K CA -0.592 55.660 56.287 -0.059 0.000 0.873 166 K CB 1.293 33.785 32.500 -0.013 0.000 1.107 166 K HN 0.632 nan 8.250 nan 0.000 0.432 167 I N 3.266 123.722 120.570 -0.190 0.000 2.395 167 I HA 0.343 4.513 4.170 0.000 0.000 0.289 167 I C 0.752 176.749 176.117 -0.200 0.000 1.023 167 I CA -0.457 60.598 61.300 -0.407 0.000 1.350 167 I CB 1.213 38.925 38.000 -0.481 0.000 1.409 167 I HN 0.479 nan 8.210 nan 0.000 0.507 168 R N 5.885 126.382 120.500 -0.004 0.000 2.247 168 R HA 0.277 4.617 4.340 0.000 0.000 0.329 168 R C -0.661 175.593 176.300 -0.076 0.000 1.014 168 R CA -0.623 55.476 56.100 -0.001 0.000 0.907 168 R CB 0.593 30.923 30.300 0.049 0.000 1.146 168 R HN 0.468 nan 8.270 nan 0.000 0.499 169 H N 2.336 121.432 119.070 0.044 0.000 2.652 169 H HA 0.101 4.657 4.556 0.000 0.000 0.298 169 H C 0.019 175.370 175.328 0.037 0.000 1.076 169 H CA -0.321 55.743 56.048 0.026 0.000 1.360 169 H CB 0.651 30.475 29.762 0.104 0.000 1.421 169 H HN 0.446 nan 8.280 nan 0.000 0.464 170 N N 3.262 122.042 118.700 0.132 0.000 2.411 170 N HA -0.038 4.702 4.740 0.000 0.000 0.261 170 N C -0.267 175.303 175.510 0.099 0.000 1.248 170 N CA -0.059 53.047 53.050 0.093 0.000 0.885 170 N CB 0.643 39.175 38.487 0.075 0.000 1.062 170 N HN 0.319 nan 8.380 nan 0.000 0.471 171 I N 1.921 122.539 120.570 0.080 0.000 2.460 171 I HA 0.036 4.206 4.170 0.000 0.000 0.298 171 I C 1.478 177.629 176.117 0.056 0.000 0.989 171 I CA -0.256 61.085 61.300 0.067 0.000 1.173 171 I CB 1.571 39.607 38.000 0.060 0.000 1.338 171 I HN 0.542 nan 8.210 nan 0.000 0.456 172 E N 2.271 122.502 120.200 0.052 0.000 2.114 172 E HA -0.280 4.070 4.350 0.000 0.000 0.199 172 E C 0.450 177.073 176.600 0.037 0.000 1.008 172 E CA 1.806 58.234 56.400 0.046 0.000 0.810 172 E CB -0.209 29.517 29.700 0.044 0.000 0.739 172 E HN 0.749 nan 8.360 nan 0.000 0.456 173 D N -0.522 119.898 120.400 0.034 0.000 2.395 173 D HA 0.047 4.687 4.640 0.000 0.000 0.250 173 D C 1.090 177.408 176.300 0.029 0.000 1.203 173 D CA 0.648 54.665 54.000 0.028 0.000 0.872 173 D CB -0.232 40.583 40.800 0.025 0.000 0.941 173 D HN 0.252 nan 8.370 nan 0.000 0.504 174 G N -0.276 108.544 108.800 0.033 0.000 2.196 174 G HA2 -0.335 3.625 3.960 0.000 0.000 0.268 174 G HA3 -0.335 3.625 3.960 0.000 0.000 0.268 174 G C 0.519 175.438 174.900 0.032 0.000 0.975 174 G CA 0.813 45.932 45.100 0.031 0.000 0.648 174 G HN 0.882 nan 8.290 nan 0.000 0.538 175 S N -1.436 114.286 115.700 0.036 0.000 2.707 175 S HA 0.797 5.267 4.470 0.000 0.000 0.276 175 S C -0.149 174.481 174.600 0.049 0.000 1.179 175 S CA -0.282 57.940 58.200 0.038 0.000 0.992 175 S CB 2.700 65.922 63.200 0.037 0.000 1.030 175 S HN 0.930 nan 8.310 nan 0.000 0.554 176 V N 1.992 121.938 119.914 0.053 0.000 2.495 176 V HA 0.523 4.643 4.120 0.000 0.000 0.298 176 V C -0.409 175.739 176.094 0.091 0.000 1.031 176 V CA -0.586 61.756 62.300 0.070 0.000 0.871 176 V CB 1.361 33.216 31.823 0.053 0.000 0.988 176 V HN 1.005 nan 8.190 nan 0.000 0.432 177 Q N 5.017 124.899 119.800 0.137 0.000 2.293 177 Q HA 0.639 4.979 4.340 0.000 0.000 0.261 177 Q C -1.445 174.680 176.000 0.209 0.000 0.960 177 Q CA -0.466 55.437 55.803 0.167 0.000 0.882 177 Q CB 1.702 30.555 28.738 0.190 0.000 1.275 177 Q HN 0.700 nan 8.270 nan 0.000 0.445 178 L N 2.782 124.100 121.223 0.157 0.000 2.349 178 L HA 0.672 5.012 4.340 0.000 0.000 0.275 178 L C -0.341 176.606 176.870 0.129 0.000 1.115 178 L CA -0.808 54.096 54.840 0.108 0.000 0.820 178 L CB 1.211 43.308 42.059 0.062 0.000 1.135 178 L HN 0.877 nan 8.230 nan 0.000 0.445 179 A N 2.287 125.127 122.820 0.033 0.000 2.483 179 A HA 0.313 4.633 4.320 0.000 0.000 0.308 179 A C -0.793 176.745 177.584 -0.078 0.000 1.291 179 A CA -0.596 51.354 52.037 -0.144 0.000 0.774 179 A CB 0.546 19.448 19.000 -0.162 0.000 1.134 179 A HN 0.660 nan 8.150 nan 0.000 0.471 180 D N 1.610 121.958 120.400 -0.086 0.000 2.325 180 D HA 0.322 4.962 4.640 0.000 0.000 0.251 180 D C -0.381 175.826 176.300 -0.154 0.000 1.196 180 D CA 0.523 54.479 54.000 -0.073 0.000 0.866 180 D CB 0.202 40.984 40.800 -0.029 0.000 1.101 180 D HN 0.548 nan 8.370 nan 0.000 0.476 181 H N 2.869 121.552 119.070 -0.645 0.000 2.467 181 H HA 0.353 4.909 4.556 0.000 0.000 0.326 181 H C -0.803 174.095 175.328 -0.717 0.000 1.094 181 H CA -0.197 55.403 56.048 -0.746 0.000 1.253 181 H CB 0.615 29.418 29.762 -1.598 0.000 1.439 181 H HN 0.352 nan 8.280 nan 0.000 0.479 182 Y N 1.688 121.951 120.300 -0.062 0.000 2.338 182 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 182 Y C -0.023 175.905 175.900 0.046 0.000 0.968 182 Y CA -0.695 57.419 58.100 0.024 0.000 1.123 182 Y CB 1.574 40.088 38.460 0.090 0.000 1.165 182 Y HN 0.552 nan 8.280 nan 0.000 0.452 183 Q N 2.814 122.732 119.800 0.197 0.000 2.423 183 Q HA 0.668 5.008 4.340 0.000 0.000 0.278 183 Q C -1.863 174.215 176.000 0.131 0.000 1.097 183 Q CA -1.085 54.829 55.803 0.184 0.000 0.809 183 Q CB 2.793 31.685 28.738 0.256 0.000 1.391 183 Q HN 0.678 nan 8.270 nan 0.000 0.428 184 Q N 1.742 121.604 119.800 0.103 0.000 2.340 184 Q HA 0.510 4.850 4.340 0.000 0.000 0.276 184 Q C -2.137 173.877 176.000 0.025 0.000 1.048 184 Q CA -0.360 55.465 55.803 0.036 0.000 0.832 184 Q CB 2.252 31.016 28.738 0.044 0.000 1.373 184 Q HN 0.738 nan 8.270 nan 0.000 0.409 185 N N 0.625 119.265 118.700 -0.101 0.000 2.310 185 N HA 0.782 5.522 4.740 0.000 0.000 0.292 185 N C -1.823 173.571 175.510 -0.192 0.000 1.049 185 N CA -0.527 52.447 53.050 -0.127 0.000 0.849 185 N CB 2.314 40.579 38.487 -0.370 0.000 1.532 185 N HN 0.644 nan 8.380 nan 0.000 0.479 186 T N -1.791 112.824 114.554 0.103 0.000 2.916 186 T HA 0.590 4.940 4.350 0.000 0.000 0.305 186 T C -3.160 171.769 174.700 0.382 0.000 1.119 186 T CA -2.075 60.139 62.100 0.189 0.000 1.008 186 T CB 2.125 71.057 68.868 0.106 0.000 1.129 186 T HN 0.094 nan 8.240 nan 0.000 0.480 187 P HA 0.319 nan 4.420 nan 0.000 0.268 187 P C 0.428 177.845 177.300 0.195 0.000 1.204 187 P CA -0.354 62.932 63.100 0.310 0.000 0.768 187 P CB 0.741 32.574 31.700 0.222 0.000 0.842 188 I N 1.123 121.790 120.570 0.162 0.000 2.852 188 I HA 0.035 4.205 4.170 0.000 0.000 0.264 188 I C 1.578 177.741 176.117 0.077 0.000 1.179 188 I CA 0.711 62.075 61.300 0.106 0.000 1.480 188 I CB -0.224 37.826 38.000 0.083 0.000 1.111 188 I HN 0.434 nan 8.210 nan 0.000 0.441 189 G N -0.197 108.647 108.800 0.074 0.000 2.557 189 G HA2 0.110 4.070 3.960 0.000 0.000 0.292 189 G HA3 0.110 4.070 3.960 0.000 0.000 0.292 189 G C -0.513 174.414 174.900 0.045 0.000 1.237 189 G CA -0.157 44.972 45.100 0.050 0.000 0.978 189 G HN 0.065 nan 8.290 nan 0.000 0.498 190 D N -1.120 119.298 120.400 0.030 0.000 2.501 190 D HA 0.268 4.908 4.640 0.000 0.000 0.224 190 D C 1.166 177.475 176.300 0.015 0.000 1.202 190 D CA -0.030 53.984 54.000 0.025 0.000 0.829 190 D CB 0.659 41.472 40.800 0.021 0.000 1.023 190 D HN 0.463 nan 8.370 nan 0.000 0.499 191 G N 0.989 109.794 108.800 0.008 0.000 2.535 191 G HA2 0.516 4.476 3.960 0.000 0.000 0.303 191 G HA3 0.516 4.476 3.960 0.000 0.000 0.303 191 G C -2.144 172.751 174.900 -0.008 0.000 1.237 191 G CA -0.925 44.172 45.100 -0.004 0.000 0.986 191 G HN -0.059 nan 8.290 nan 0.000 0.494 192 P HA 0.426 nan 4.420 nan 0.000 0.276 192 P C -0.332 176.940 177.300 -0.048 0.000 1.244 192 P CA -0.309 62.778 63.100 -0.021 0.000 0.801 192 P CB 1.502 33.188 31.700 -0.023 0.000 1.006 193 V N -1.055 118.831 119.914 -0.048 0.000 3.074 193 V HA 0.544 4.664 4.120 0.000 0.000 0.314 193 V C -0.455 175.598 176.094 -0.068 0.000 1.117 193 V CA -1.279 60.957 62.300 -0.106 0.000 1.014 193 V CB 1.621 33.371 31.823 -0.121 0.000 1.057 193 V HN 0.321 nan 8.190 nan 0.000 0.438 194 L N 2.667 123.823 121.223 -0.113 0.000 2.290 194 L HA 0.473 4.813 4.340 0.000 0.000 0.284 194 L C -0.527 176.345 176.870 0.003 0.000 1.078 194 L CA -0.277 54.505 54.840 -0.096 0.000 0.815 194 L CB 1.002 42.954 42.059 -0.179 0.000 1.162 194 L HN 0.508 nan 8.230 nan 0.000 0.435 195 L N 6.178 127.402 121.223 0.001 0.000 2.337 195 L HA 0.386 4.726 4.340 0.000 0.000 0.269 195 L C -1.942 174.959 176.870 0.052 0.000 1.018 195 L CA -1.728 53.142 54.840 0.050 0.000 0.876 195 L CB 1.498 43.582 42.059 0.042 0.000 1.236 195 L HN 0.407 nan 8.230 nan 0.000 0.436 196 P HA 0.085 nan 4.420 nan 0.000 0.269 196 P C -0.708 176.802 177.300 0.350 0.000 1.215 196 P CA -0.268 63.021 63.100 0.316 0.000 0.780 196 P CB 1.237 33.202 31.700 0.442 0.000 0.898 197 D N 0.776 121.463 120.400 0.478 0.000 2.414 197 D HA 0.103 4.743 4.640 0.000 0.000 0.251 197 D C 0.351 176.811 176.300 0.268 0.000 1.252 197 D CA 0.023 54.164 54.000 0.236 0.000 0.999 197 D CB 0.008 40.887 40.800 0.132 0.000 1.093 197 D HN 0.307 nan 8.370 nan 0.000 0.515 198 N N 0.939 119.756 118.700 0.195 0.000 2.458 198 N HA 0.077 4.817 4.740 0.000 0.000 0.258 198 N C 0.129 175.828 175.510 0.315 0.000 1.219 198 N CA 0.490 53.672 53.050 0.220 0.000 0.902 198 N CB 0.208 38.781 38.487 0.143 0.000 1.076 198 N HN 0.450 nan 8.380 nan 0.000 0.455 199 H N -0.730 118.437 119.070 0.162 0.000 3.001 199 H HA 0.383 4.939 4.556 0.000 0.000 0.266 199 H C -1.297 174.210 175.328 0.298 0.000 1.532 199 H CA -0.841 55.318 56.048 0.184 0.000 1.187 199 H CB 0.676 30.444 29.762 0.010 0.000 1.881 199 H HN 0.551 nan 8.280 nan 0.000 0.643 200 Y N -0.702 119.574 120.300 -0.039 0.000 2.625 200 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 200 Y C -1.761 174.029 175.900 -0.183 0.000 1.123 200 Y CA -1.480 56.457 58.100 -0.271 0.000 1.046 200 Y CB 1.560 39.666 38.460 -0.589 0.000 1.299 200 Y HN 0.473 nan 8.280 nan 0.000 0.464 201 L N 2.650 123.699 121.223 -0.290 0.000 2.282 201 L HA 0.458 4.798 4.340 0.000 0.000 0.288 201 L C 0.073 176.826 176.870 -0.194 0.000 1.033 201 L CA -0.898 53.764 54.840 -0.298 0.000 0.807 201 L CB 1.838 43.770 42.059 -0.212 0.000 1.209 201 L HN 0.792 nan 8.230 nan 0.000 0.423 202 S N 2.249 117.828 115.700 -0.202 0.000 2.416 202 S HA 0.386 4.856 4.470 0.000 0.000 0.287 202 S C -0.173 174.411 174.600 -0.028 0.000 1.139 202 S CA -0.391 57.791 58.200 -0.031 0.000 1.058 202 S CB 0.087 63.281 63.200 -0.010 0.000 0.967 202 S HN 0.605 nan 8.310 nan 0.000 0.495 203 T N 5.141 119.692 114.554 -0.004 0.000 2.829 203 T HA 0.587 4.937 4.350 0.000 0.000 0.280 203 T C -0.822 173.933 174.700 0.091 0.000 0.999 203 T CA -0.514 61.599 62.100 0.022 0.000 0.983 203 T CB 0.825 69.670 68.868 -0.038 0.000 0.968 203 T HN 0.678 nan 8.240 nan 0.000 0.446 204 c N 2.320 120.993 118.600 0.121 0.000 2.626 204 c HA 0.860 5.430 4.570 0.000 0.000 0.310 204 c C -0.013 174.170 174.090 0.155 0.000 1.191 204 c CA -0.809 55.613 56.329 0.156 0.000 1.517 204 c CB 1.458 44.054 42.510 0.143 0.000 2.102 204 c HN 0.962 nan 8.230 nan 0.000 0.479 205 S N 0.853 116.649 115.700 0.160 0.000 2.570 205 S HA 0.934 5.404 4.470 0.000 0.000 0.286 205 S C -0.904 173.737 174.600 0.068 0.000 1.099 205 S CA -0.591 57.632 58.200 0.039 0.000 0.913 205 S CB 1.906 64.992 63.200 -0.189 0.000 1.085 205 S HN 1.189 nan 8.310 nan 0.000 0.480 206 A N 2.196 125.026 122.820 0.016 0.000 2.408 206 A HA 0.738 5.058 4.320 0.000 0.000 0.295 206 A C -1.185 176.377 177.584 -0.037 0.000 1.040 206 A CA -0.674 51.380 52.037 0.029 0.000 0.707 206 A CB 0.696 19.741 19.000 0.075 0.000 1.235 206 A HN 0.725 nan 8.150 nan 0.000 0.418 207 L N 2.055 123.220 121.223 -0.096 0.000 2.331 207 L HA 0.850 5.190 4.340 0.000 0.000 0.275 207 L C 0.570 177.437 176.870 -0.004 0.000 1.022 207 L CA -0.536 54.188 54.840 -0.193 0.000 0.812 207 L CB 1.851 43.502 42.059 -0.680 0.000 1.257 207 L HN 0.941 nan 8.230 nan 0.000 0.435 208 S N 0.825 116.620 115.700 0.157 0.000 2.790 208 S HA 0.683 5.153 4.470 0.000 0.000 0.292 208 S C -1.401 173.333 174.600 0.224 0.000 1.197 208 S CA -1.092 57.262 58.200 0.256 0.000 0.851 208 S CB 2.494 65.766 63.200 0.120 0.000 1.217 208 S HN 0.433 nan 8.310 nan 0.000 0.526 209 K N 0.741 121.213 120.400 0.120 0.000 2.426 209 K HA 0.505 4.825 4.320 0.000 0.000 0.251 209 K C -1.870 174.857 176.600 0.212 0.000 0.941 209 K CA -0.485 55.867 56.287 0.109 0.000 0.808 209 K CB 1.839 34.313 32.500 -0.044 0.000 1.265 209 K HN 0.794 nan 8.250 nan 0.000 0.432 210 D N 3.123 123.780 120.400 0.428 0.000 2.380 210 D HA 0.189 4.829 4.640 0.000 0.000 0.230 210 D C -1.545 174.761 176.300 0.011 0.000 1.154 210 D CA -2.210 51.836 54.000 0.076 0.000 0.859 210 D CB 1.220 41.947 40.800 -0.123 0.000 1.045 210 D HN 0.051 nan 8.370 nan 0.000 0.495 211 P HA -0.115 nan 4.420 nan 0.000 0.219 211 P C -0.010 177.273 177.300 -0.028 0.000 1.146 211 P CA 1.055 64.159 63.100 0.006 0.000 0.808 211 P CB 0.059 31.763 31.700 0.007 0.000 0.779 212 N N -0.616 118.050 118.700 -0.057 0.000 2.313 212 N HA 0.066 4.806 4.740 0.000 0.000 0.207 212 N C 0.115 175.558 175.510 -0.112 0.000 1.141 212 N CA -0.147 52.862 53.050 -0.067 0.000 0.830 212 N CB -0.071 38.381 38.487 -0.058 0.000 1.008 212 N HN 0.192 nan 8.380 nan 0.000 0.481 213 E N 0.909 121.001 120.200 -0.180 0.000 2.129 213 E HA 0.354 4.704 4.350 0.000 0.000 0.268 213 E C 0.762 177.253 176.600 -0.182 0.000 0.900 213 E CA -0.486 55.746 56.400 -0.281 0.000 0.755 213 E CB 0.967 30.289 29.700 -0.629 0.000 1.117 213 E HN 0.077 nan 8.360 nan 0.000 0.410 214 K N 4.487 124.832 120.400 -0.092 0.000 2.062 214 K HA 0.035 4.355 4.320 0.000 0.000 0.205 214 K C 0.897 177.517 176.600 0.033 0.000 1.051 214 K CA 1.473 57.748 56.287 -0.019 0.000 0.941 214 K CB -0.726 31.767 32.500 -0.011 0.000 0.719 214 K HN 0.631 nan 8.250 nan 0.000 0.440 215 R N 0.998 121.520 120.500 0.036 0.000 2.726 215 R HA 0.229 4.569 4.340 0.000 0.000 0.272 215 R C -0.424 176.025 176.300 0.249 0.000 1.097 215 R CA -0.663 55.505 56.100 0.115 0.000 1.198 215 R CB 0.069 30.433 30.300 0.106 0.000 1.114 215 R HN 0.304 nan 8.270 nan 0.000 0.550 216 D N 1.414 121.974 120.400 0.267 0.000 2.417 216 D HA 0.007 4.647 4.640 0.000 0.000 0.250 216 D C -0.416 176.241 176.300 0.594 0.000 1.166 216 D CA 0.621 54.849 54.000 0.380 0.000 0.881 216 D CB 0.365 41.337 40.800 0.286 0.000 1.164 216 D HN 0.600 nan 8.370 nan 0.000 0.467 217 H N 1.424 120.668 119.070 0.290 0.000 2.948 217 H HA 0.522 5.078 4.556 0.000 0.000 0.315 217 H C -1.620 173.242 175.328 -0.777 0.000 1.360 217 H CA -1.122 54.838 56.048 -0.147 0.000 1.125 217 H CB 0.933 30.650 29.762 -0.076 0.000 1.844 217 H HN 0.428 nan 8.280 nan 0.000 0.529 218 M N 2.136 121.252 119.600 -0.807 0.000 2.277 218 M HA 0.425 4.905 4.480 0.000 0.000 0.282 218 M C -2.125 174.107 176.300 -0.112 0.000 1.074 218 M CA -0.749 54.183 55.300 -0.613 0.000 0.954 218 M CB 2.080 34.102 32.600 -0.963 0.000 1.672 218 M HN 0.380 nan 8.290 nan 0.000 0.471 219 V N 5.686 125.602 119.914 0.003 0.000 2.394 219 V HA 0.570 4.690 4.120 0.000 0.000 0.282 219 V C -0.764 175.334 176.094 0.007 0.000 1.031 219 V CA -0.577 61.734 62.300 0.020 0.000 0.881 219 V CB 1.606 33.456 31.823 0.045 0.000 0.982 219 V HN 0.831 nan 8.190 nan 0.000 0.451 220 L N 6.036 127.256 121.223 -0.005 0.000 2.386 220 L HA 0.782 5.122 4.340 0.000 0.000 0.271 220 L C -1.348 175.478 176.870 -0.073 0.000 0.993 220 L CA -0.669 54.161 54.840 -0.015 0.000 0.819 220 L CB 1.874 43.990 42.059 0.095 0.000 1.294 220 L HN 0.633 nan 8.230 nan 0.000 0.414 221 L N 4.171 125.340 121.223 -0.090 0.000 2.385 221 L HA 0.659 4.999 4.340 0.000 0.000 0.273 221 L C -1.187 175.568 176.870 -0.193 0.000 0.990 221 L CA 0.160 54.904 54.840 -0.160 0.000 0.821 221 L CB 1.935 43.951 42.059 -0.071 0.000 1.279 221 L HN 0.750 nan 8.230 nan 0.000 0.412 222 E N 3.540 123.507 120.200 -0.390 0.000 2.331 222 E HA 0.570 4.920 4.350 0.000 0.000 0.275 222 E C -1.997 174.279 176.600 -0.540 0.000 0.895 222 E CA -0.547 55.680 56.400 -0.288 0.000 0.753 222 E CB 1.459 31.055 29.700 -0.173 0.000 1.216 222 E HN 0.500 nan 8.360 nan 0.000 0.434 223 F N 2.396 122.343 119.950 -0.005 0.000 2.507 223 F HA 0.574 5.101 4.527 0.000 0.000 0.325 223 F C -0.725 175.068 175.800 -0.012 0.000 1.116 223 F CA -0.846 57.157 58.000 0.004 0.000 0.930 223 F CB 2.106 41.115 39.000 0.015 0.000 1.146 223 F HN 0.145 nan 8.300 nan 0.000 0.447 224 V N 1.873 121.864 119.914 0.128 0.000 2.623 224 V HA 0.661 4.781 4.120 0.000 0.000 0.304 224 V C -0.649 175.439 176.094 -0.011 0.000 1.054 224 V CA -0.588 61.725 62.300 0.023 0.000 0.882 224 V CB 2.040 33.837 31.823 -0.042 0.000 1.002 224 V HN 0.829 nan 8.190 nan 0.000 0.424 225 T N 3.140 117.647 114.554 -0.078 0.000 2.916 225 T HA 0.743 5.093 4.350 0.000 0.000 0.298 225 T C -0.083 174.441 174.700 -0.293 0.000 1.031 225 T CA -0.316 61.696 62.100 -0.146 0.000 0.993 225 T CB 1.947 70.764 68.868 -0.085 0.000 1.045 225 T HN 1.003 nan 8.240 nan 0.000 0.454 226 A N 1.868 124.414 122.820 -0.456 0.000 2.340 226 A HA 0.939 5.259 4.320 0.000 0.000 0.268 226 A C 0.176 177.473 177.584 -0.479 0.000 1.100 226 A CA -0.250 51.423 52.037 -0.607 0.000 0.803 226 A CB 0.263 18.561 19.000 -1.169 0.000 1.043 226 A HN 1.285 nan 8.150 nan 0.000 0.488 227 A N -0.334 122.151 122.820 -0.558 0.000 2.557 227 A HA 0.791 5.111 4.320 0.000 0.000 0.292 227 A C 0.582 177.942 177.584 -0.373 0.000 1.139 227 A CA 0.006 51.779 52.037 -0.440 0.000 0.665 227 A CB 0.109 18.797 19.000 -0.520 0.000 1.285 227 A HN 2.620 nan 8.150 nan 0.000 0.433 228 G N -1.303 107.472 108.800 -0.042 0.000 2.213 228 G HA2 -0.117 3.843 3.960 0.000 0.000 0.226 228 G HA3 -0.117 3.843 3.960 0.000 0.000 0.226 228 G C 0.422 175.403 174.900 0.134 0.000 0.992 228 G CA 0.168 45.404 45.100 0.226 0.000 0.632 228 G HN 1.152 nan 8.290 nan 0.000 0.511 229 I N 0.000 120.579 120.570 0.015 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 229 I CB 0.000 37.822 38.000 -0.297 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494