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 1uyu_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIQRPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENACPMHVDF SRQKVSHTTF GHGSHLCLGQ DATA SEQUENCE HLARREIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.865 176.870 -0.008 0.000 1.165 11 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 11 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 12 A N 3.855 126.679 122.820 0.006 0.000 2.312 12 A HA 0.921 5.245 4.320 0.006 0.000 0.326 12 A C -2.419 175.192 177.584 0.045 0.000 1.172 12 A CA -1.403 50.652 52.037 0.030 0.000 0.821 12 A CB 0.673 19.701 19.000 0.046 0.000 1.166 12 A HN 0.459 nan 8.150 nan 0.000 0.493 13 P HA 0.085 nan 4.420 nan 0.000 0.261 13 P C -0.322 176.973 177.300 -0.008 0.000 1.183 13 P CA -0.056 63.047 63.100 0.006 0.000 0.761 13 P CB 0.131 31.831 31.700 -0.001 0.000 0.785 14 L N 7.622 128.813 121.223 -0.055 0.000 2.660 14 L HA 0.091 4.434 4.340 0.006 0.000 0.272 14 L C -1.905 174.804 176.870 -0.268 0.000 1.194 14 L CA -0.958 53.770 54.840 -0.187 0.000 0.945 14 L CB -0.778 41.168 42.059 -0.188 0.000 1.212 14 L HN 0.338 nan 8.230 nan 0.000 0.490 15 P HA 0.117 nan 4.420 nan 0.000 0.269 15 P C -2.055 175.020 177.300 -0.374 0.000 1.209 15 P CA -0.974 61.890 63.100 -0.393 0.000 0.776 15 P CB 0.071 31.401 31.700 -0.618 0.000 0.876 16 P HA -0.230 nan 4.420 nan 0.000 0.216 16 P C 1.260 178.501 177.300 -0.100 0.000 1.154 16 P CA 1.681 64.725 63.100 -0.093 0.000 0.865 16 P CB -0.508 31.192 31.700 0.001 0.000 0.789 17 H N -1.966 117.037 119.070 -0.113 0.000 2.555 17 H HA 0.111 4.671 4.556 0.006 0.000 0.269 17 H C -0.041 175.251 175.328 -0.061 0.000 0.988 17 H CA 0.212 56.226 56.048 -0.058 0.000 1.178 17 H CB -0.674 29.083 29.762 -0.007 0.000 1.373 17 H HN -0.064 nan 8.280 nan 0.000 0.588 18 V N 5.411 124.991 119.914 -0.556 0.000 2.385 18 V HA 0.196 4.319 4.120 0.006 0.000 0.269 18 V C -1.910 174.037 176.094 -0.245 0.000 1.043 18 V CA -1.591 60.414 62.300 -0.492 0.000 0.906 18 V CB 1.356 32.512 31.823 -1.112 0.000 0.995 18 V HN 0.257 nan 8.190 nan 0.000 0.467 19 P HA 0.225 nan 4.420 nan 0.000 0.275 19 P C 0.566 177.853 177.300 -0.021 0.000 1.227 19 P CA -0.220 62.894 63.100 0.024 0.000 0.781 19 P CB 1.236 33.048 31.700 0.188 0.000 0.906 20 E N 0.857 121.079 120.200 0.037 0.000 2.219 20 E HA -0.235 4.118 4.350 0.006 0.000 0.198 20 E C 1.626 178.269 176.600 0.073 0.000 0.998 20 E CA 1.134 57.551 56.400 0.029 0.000 0.818 20 E CB -0.298 29.427 29.700 0.041 0.000 0.741 20 E HN 0.629 nan 8.360 nan 0.000 0.477 21 H N -0.349 118.744 119.070 0.039 0.000 2.556 21 H HA 0.029 4.589 4.556 0.006 0.000 0.268 21 H C 1.283 176.672 175.328 0.102 0.000 0.996 21 H CA 0.551 56.636 56.048 0.062 0.000 1.157 21 H CB -0.014 29.779 29.762 0.051 0.000 1.355 21 H HN 0.207 nan 8.280 nan 0.000 0.597 22 L N 1.107 122.170 121.223 -0.267 0.000 2.728 22 L HA 0.212 4.556 4.340 0.006 0.000 0.238 22 L C 0.043 176.969 176.870 0.093 0.000 1.143 22 L CA -0.227 54.553 54.840 -0.099 0.000 0.937 22 L CB 1.011 43.036 42.059 -0.056 0.000 1.225 22 L HN -0.027 nan 8.230 nan 0.000 0.507 23 V N 1.003 120.968 119.914 0.084 0.000 2.372 23 V HA 0.101 4.224 4.120 0.006 0.000 0.261 23 V C -0.516 175.676 176.094 0.163 0.000 1.055 23 V CA 0.074 62.452 62.300 0.130 0.000 0.930 23 V CB 0.425 32.290 31.823 0.070 0.000 1.031 23 V HN 0.060 nan 8.190 nan 0.000 0.479 24 F N 3.821 123.788 119.950 0.028 0.000 2.427 24 F HA 0.452 4.983 4.527 0.005 0.000 0.348 24 F C 0.528 176.324 175.800 -0.006 0.000 1.125 24 F CA -0.739 57.271 58.000 0.015 0.000 0.989 24 F CB 1.377 40.387 39.000 0.017 0.000 1.165 24 F HN 0.476 nan 8.300 nan 0.000 0.442 25 D N 7.133 127.404 120.400 -0.216 0.000 2.608 25 D HA -0.001 4.642 4.640 0.006 0.000 0.224 25 D C -0.502 175.741 176.300 -0.096 0.000 1.123 25 D CA 0.318 54.228 54.000 -0.149 0.000 1.030 25 D CB -0.188 40.501 40.800 -0.186 0.000 1.093 25 D HN 0.245 nan 8.370 nan 0.000 0.497 26 F N 1.776 121.672 119.950 -0.091 0.000 2.420 26 F HA 0.146 4.676 4.527 0.005 0.000 0.352 26 F C 0.351 176.042 175.800 -0.182 0.000 1.108 26 F CA -0.827 57.116 58.000 -0.096 0.000 1.162 26 F CB 0.950 39.930 39.000 -0.034 0.000 1.118 26 F HN -0.120 nan 8.300 nan 0.000 0.510 27 D N 6.983 126.927 120.400 -0.761 0.000 2.412 27 D HA 0.120 4.763 4.640 0.006 0.000 0.224 27 D C 0.872 176.710 176.300 -0.770 0.000 1.093 27 D CA -0.434 53.252 54.000 -0.523 0.000 0.850 27 D CB 1.019 41.623 40.800 -0.326 0.000 1.046 27 D HN 0.718 nan 8.370 nan 0.000 0.507 28 M N 2.163 121.508 119.600 -0.426 0.000 2.394 28 M HA -0.048 4.435 4.480 0.006 0.000 0.264 28 M C 0.359 176.471 176.300 -0.312 0.000 1.073 28 M CA 1.145 56.206 55.300 -0.397 0.000 1.111 28 M CB -0.137 32.366 32.600 -0.161 0.000 1.401 28 M HN 0.235 nan 8.290 nan 0.000 0.448 29 Y N 0.609 120.872 120.300 -0.062 0.000 2.482 29 Y HA 0.277 4.830 4.550 0.005 0.000 0.270 29 Y C 0.577 176.450 175.900 -0.045 0.000 1.152 29 Y CA 0.070 58.166 58.100 -0.007 0.000 1.292 29 Y CB 0.429 38.887 38.460 -0.004 0.000 1.070 29 Y HN 0.439 nan 8.280 nan 0.000 0.528 30 N N 0.869 119.548 118.700 -0.036 0.000 2.805 30 N HA 0.101 4.844 4.740 0.006 0.000 0.216 30 N C -3.291 172.082 175.510 -0.228 0.000 1.447 30 N CA -1.020 51.986 53.050 -0.073 0.000 0.785 30 N CB 1.010 39.481 38.487 -0.027 0.000 1.458 30 N HN -0.156 nan 8.380 nan 0.000 0.547 31 P HA 0.173 nan 4.420 nan 0.000 0.275 31 P C 0.642 177.797 177.300 -0.242 0.000 1.228 31 P CA -0.062 62.704 63.100 -0.556 0.000 0.786 31 P CB 1.587 32.858 31.700 -0.715 0.000 0.927 32 S N 1.412 116.988 115.700 -0.207 0.000 2.365 32 S HA -0.148 4.325 4.470 0.006 0.000 0.225 32 S C 1.081 175.667 174.600 -0.024 0.000 1.039 32 S CA 1.581 59.727 58.200 -0.090 0.000 1.033 32 S CB -0.706 62.457 63.200 -0.061 0.000 0.887 32 S HN 0.579 nan 8.310 nan 0.000 0.447 33 N N 1.378 120.091 118.700 0.021 0.000 2.389 33 N HA 0.198 4.942 4.740 0.006 0.000 0.237 33 N C 0.716 176.271 175.510 0.074 0.000 1.148 33 N CA -0.090 52.994 53.050 0.057 0.000 0.854 33 N CB 0.094 38.635 38.487 0.090 0.000 1.115 33 N HN 0.172 nan 8.380 nan 0.000 0.492 34 L N 0.730 121.989 121.223 0.059 0.000 2.131 34 L HA -0.127 4.217 4.340 0.006 0.000 0.210 34 L C 1.993 178.912 176.870 0.081 0.000 1.092 34 L CA 1.447 56.346 54.840 0.099 0.000 0.759 34 L CB -0.694 41.414 42.059 0.082 0.000 0.903 34 L HN 0.261 nan 8.230 nan 0.000 0.435 35 S N -1.062 114.664 115.700 0.042 0.000 2.447 35 S HA -0.046 4.427 4.470 0.006 0.000 0.233 35 S C 1.924 176.530 174.600 0.010 0.000 1.006 35 S CA 0.628 58.836 58.200 0.013 0.000 0.957 35 S CB -0.743 62.463 63.200 0.010 0.000 0.773 35 S HN 0.456 nan 8.310 nan 0.000 0.507 36 A N 1.141 123.988 122.820 0.046 0.000 2.208 36 A HA 0.567 4.890 4.320 0.006 0.000 0.209 36 A C 1.200 178.836 177.584 0.087 0.000 1.161 36 A CA 0.377 52.449 52.037 0.059 0.000 0.782 36 A CB -0.856 18.188 19.000 0.074 0.000 0.816 36 A HN 1.565 nan 8.150 nan 0.000 0.477 37 G N -2.406 106.456 108.800 0.102 0.000 2.697 37 G HA2 0.094 4.057 3.960 0.006 0.000 0.684 37 G HA3 0.094 4.057 3.960 0.006 0.000 0.684 37 G C 0.382 175.519 174.900 0.396 0.000 1.274 37 G CA -0.158 45.098 45.100 0.261 0.000 0.806 37 G HN 0.883 nan 8.290 nan 0.000 0.644 38 V N 1.297 121.588 119.914 0.629 0.000 2.427 38 V HA -0.124 4.000 4.120 0.006 0.000 0.248 38 V C 2.610 178.919 176.094 0.358 0.000 1.051 38 V CA 3.298 65.865 62.300 0.446 0.000 1.048 38 V CB -0.252 31.810 31.823 0.399 0.000 0.666 38 V HN 0.793 nan 8.190 nan 0.000 0.456 39 Q N 0.032 119.929 119.800 0.162 0.000 2.079 39 Q HA -0.191 4.153 4.340 0.006 0.000 0.200 39 Q C 2.100 178.183 176.000 0.140 0.000 0.974 39 Q CA 2.125 57.956 55.803 0.047 0.000 0.840 39 Q CB -0.281 28.388 28.738 -0.115 0.000 0.898 39 Q HN 0.701 nan 8.270 nan 0.000 0.430 40 E N 0.233 120.525 120.200 0.154 0.000 2.110 40 E HA -0.164 4.189 4.350 0.006 0.000 0.193 40 E C 1.786 178.497 176.600 0.184 0.000 0.988 40 E CA 1.279 57.762 56.400 0.139 0.000 0.804 40 E CB -0.303 29.475 29.700 0.129 0.000 0.745 40 E HN 0.412 nan 8.360 nan 0.000 0.458 41 A N -0.212 122.761 122.820 0.256 0.000 1.930 41 A HA -0.139 4.184 4.320 0.006 0.000 0.217 41 A C 1.670 179.463 177.584 0.348 0.000 1.175 41 A CA 1.075 53.273 52.037 0.269 0.000 0.627 41 A CB -0.845 18.307 19.000 0.254 0.000 0.815 41 A HN 0.354 nan 8.150 nan 0.000 0.443 42 W N -0.340 121.073 121.300 0.188 0.000 2.467 42 W HA 0.173 4.836 4.660 0.005 0.000 0.275 42 W C 2.505 178.963 176.519 -0.102 0.000 1.239 42 W CA 0.882 58.262 57.345 0.058 0.000 1.266 42 W CB -0.142 29.313 29.460 -0.010 0.000 1.112 42 W HN 0.352 nan 8.180 nan 0.000 0.576 43 A N 0.352 123.274 122.820 0.169 0.000 2.209 43 A HA -0.055 4.268 4.320 0.006 0.000 0.212 43 A C 1.964 179.548 177.584 -0.000 0.000 1.158 43 A CA 1.517 53.582 52.037 0.046 0.000 0.742 43 A CB -1.128 17.895 19.000 0.038 0.000 0.790 43 A HN 0.234 nan 8.150 nan 0.000 0.472 44 V N -2.271 117.663 119.914 0.033 0.000 2.759 44 V HA -0.139 3.984 4.120 0.006 0.000 0.256 44 V C 1.880 177.878 176.094 -0.159 0.000 1.080 44 V CA 1.737 64.049 62.300 0.021 0.000 1.101 44 V CB -0.957 30.963 31.823 0.163 0.000 0.698 44 V HN 0.442 nan 8.190 nan 0.000 0.477 45 L N -0.109 120.942 121.223 -0.286 0.000 2.633 45 L HA 0.004 4.347 4.340 0.006 0.000 0.235 45 L C 2.312 178.992 176.870 -0.317 0.000 1.163 45 L CA 1.153 55.705 54.840 -0.480 0.000 0.859 45 L CB -0.482 41.278 42.059 -0.499 0.000 0.973 45 L HN 0.457 nan 8.230 nan 0.000 0.451 46 Q N -0.935 118.749 119.800 -0.194 0.000 2.159 46 Q HA 0.150 4.494 4.340 0.006 0.000 0.217 46 Q C -0.048 175.895 176.000 -0.095 0.000 0.818 46 Q CA -0.204 55.519 55.803 -0.133 0.000 1.008 46 Q CB 0.838 29.520 28.738 -0.095 0.000 1.148 46 Q HN 0.450 nan 8.270 nan 0.000 0.491 47 E N 0.710 120.853 120.200 -0.095 0.000 2.425 47 E HA -0.043 4.310 4.350 0.006 0.000 0.258 47 E C 0.901 177.471 176.600 -0.049 0.000 1.151 47 E CA 0.404 56.774 56.400 -0.050 0.000 0.958 47 E CB 0.663 30.352 29.700 -0.018 0.000 0.968 47 E HN 0.175 nan 8.360 nan 0.000 0.451 48 S N 1.402 117.089 115.700 -0.021 0.000 2.419 48 S HA -0.195 4.278 4.470 0.006 0.000 0.233 48 S C 1.320 175.914 174.600 -0.009 0.000 1.016 48 S CA 1.239 59.429 58.200 -0.016 0.000 0.974 48 S CB -0.285 62.912 63.200 -0.005 0.000 0.786 48 S HN 0.656 nan 8.310 nan 0.000 0.492 49 N N 1.544 120.246 118.700 0.003 0.000 2.463 49 N HA -0.008 4.736 4.740 0.006 0.000 0.181 49 N C 0.083 175.602 175.510 0.016 0.000 1.078 49 N CA 0.239 53.304 53.050 0.025 0.000 0.902 49 N CB -0.296 38.225 38.487 0.056 0.000 0.970 49 N HN 0.323 nan 8.380 nan 0.000 0.451 50 V N 3.482 123.367 119.914 -0.048 0.000 2.461 50 V HA 0.281 4.404 4.120 0.006 0.000 0.275 50 V C -1.885 174.155 176.094 -0.089 0.000 1.047 50 V CA -1.433 60.794 62.300 -0.123 0.000 0.955 50 V CB 1.108 32.718 31.823 -0.354 0.000 0.988 50 V HN 0.150 nan 8.190 nan 0.000 0.471 51 P HA 0.218 nan 4.420 nan 0.000 0.274 51 P C 0.147 177.415 177.300 -0.054 0.000 1.237 51 P CA -0.372 62.716 63.100 -0.020 0.000 0.793 51 P CB 0.808 32.525 31.700 0.029 0.000 0.977 52 D N -0.385 119.983 120.400 -0.053 0.000 2.315 52 D HA -0.074 4.569 4.640 0.006 0.000 0.211 52 D C 0.359 176.620 176.300 -0.065 0.000 0.977 52 D CA 1.519 55.466 54.000 -0.087 0.000 0.894 52 D CB -0.160 40.566 40.800 -0.123 0.000 0.910 52 D HN 0.100 nan 8.370 nan 0.000 0.490 53 L N -0.156 121.066 121.223 -0.001 0.000 2.661 53 L HA 0.298 4.642 4.340 0.006 0.000 0.263 53 L C -1.097 175.909 176.870 0.226 0.000 0.956 53 L CA -0.945 53.948 54.840 0.089 0.000 0.918 53 L CB 1.594 43.676 42.059 0.038 0.000 1.280 53 L HN -0.162 nan 8.230 nan 0.000 0.416 54 V N 1.445 121.537 119.914 0.296 0.000 3.046 54 V HA 0.711 4.834 4.120 0.006 0.000 0.316 54 V C -1.111 175.243 176.094 0.434 0.000 1.104 54 V CA -0.730 61.766 62.300 0.326 0.000 1.006 54 V CB 2.160 34.082 31.823 0.166 0.000 1.058 54 V HN 0.922 nan 8.190 nan 0.000 0.440 55 W N 1.733 123.036 121.300 0.006 0.000 2.520 55 W HA 0.674 5.338 4.660 0.006 0.000 0.323 55 W C -0.887 175.517 176.519 -0.191 0.000 1.062 55 W CA -0.221 56.940 57.345 -0.307 0.000 1.215 55 W CB 2.045 31.107 29.460 -0.664 0.000 1.340 55 W HN 0.844 nan 8.180 nan 0.000 0.516 56 T N 5.004 119.098 114.554 -0.766 0.000 2.855 56 T HA 0.371 4.725 4.350 0.006 0.000 0.281 56 T C 0.941 175.177 174.700 -0.773 0.000 1.007 56 T CA -0.487 61.280 62.100 -0.555 0.000 1.009 56 T CB 1.199 69.804 68.868 -0.440 0.000 0.983 56 T HN 0.607 nan 8.240 nan 0.000 0.455 57 R N 1.750 122.088 120.500 -0.270 0.000 2.299 57 R HA 0.177 4.520 4.340 0.006 0.000 0.197 57 R C 0.647 176.847 176.300 -0.166 0.000 0.971 57 R CA -0.097 55.937 56.100 -0.110 0.000 1.030 57 R CB -0.289 30.027 30.300 0.028 0.000 0.932 57 R HN 0.557 nan 8.270 nan 0.000 0.477 58 C N 2.007 121.170 119.300 -0.228 0.000 2.689 58 C HA 0.073 4.537 4.460 0.006 0.000 0.409 58 C C 0.920 175.838 174.990 -0.121 0.000 1.293 58 C CA -0.677 58.248 59.018 -0.154 0.000 2.136 58 C CB 0.114 27.767 27.740 -0.145 0.000 2.719 58 C HN 0.649 nan 8.230 nan 0.000 0.644 59 N N 0.836 119.529 118.700 -0.011 0.000 2.721 59 N HA -0.213 4.530 4.740 0.006 0.000 0.249 59 N C 0.861 176.412 175.510 0.068 0.000 1.072 59 N CA 1.527 54.622 53.050 0.075 0.000 0.710 59 N CB -1.319 37.300 38.487 0.220 0.000 0.993 59 N HN 1.435 nan 8.380 nan 0.000 0.547 60 G N -1.530 107.278 108.800 0.013 0.000 2.195 60 G HA2 0.071 4.035 3.960 0.006 0.000 0.246 60 G HA3 0.071 4.035 3.960 0.006 0.000 0.246 60 G C 0.448 175.354 174.900 0.010 0.000 0.984 60 G CA 0.637 45.755 45.100 0.032 0.000 0.633 60 G HN 1.618 nan 8.290 nan 0.000 0.525 61 G N 0.213 108.918 108.800 -0.159 0.000 3.322 61 G HA2 0.500 4.464 3.960 0.006 0.000 0.686 61 G HA3 0.500 4.464 3.960 0.006 0.000 0.686 61 G C -0.554 173.836 174.900 -0.849 0.000 1.015 61 G CA 0.480 45.300 45.100 -0.468 0.000 0.826 61 G HN 2.645 nan 8.290 nan 0.000 0.538 62 H N -0.716 117.404 119.070 -1.583 0.000 3.037 62 H HA 0.520 5.079 4.556 0.006 0.000 0.336 62 H C -0.553 174.100 175.328 -1.124 0.000 1.323 62 H CA -1.437 53.891 56.048 -1.201 0.000 1.159 62 H CB 0.537 30.055 29.762 -0.407 0.000 1.882 62 H HN 0.537 nan 8.280 nan 0.000 0.535 63 W N 1.106 122.329 121.300 -0.128 0.000 2.112 63 W HA 0.487 5.150 4.660 0.005 0.000 0.349 63 W C 0.255 176.850 176.519 0.127 0.000 1.289 63 W CA -0.362 57.055 57.345 0.120 0.000 1.256 63 W CB 0.545 30.166 29.460 0.269 0.000 1.148 63 W HN 0.358 nan 8.180 nan 0.000 0.590 64 I N 2.631 123.423 120.570 0.369 0.000 2.529 64 I HA 0.292 4.465 4.170 0.006 0.000 0.284 64 I C -0.260 175.933 176.117 0.127 0.000 1.088 64 I CA -1.053 60.363 61.300 0.194 0.000 1.062 64 I CB 1.103 39.157 38.000 0.091 0.000 1.218 64 I HN 0.446 nan 8.210 nan 0.000 0.442 65 A N 3.439 126.296 122.820 0.062 0.000 2.409 65 A HA 0.461 4.785 4.320 0.006 0.000 0.267 65 A C 1.060 178.615 177.584 -0.047 0.000 1.127 65 A CA 0.053 52.089 52.037 -0.003 0.000 0.795 65 A CB 0.144 19.116 19.000 -0.048 0.000 1.061 65 A HN 0.842 nan 8.150 nan 0.000 0.502 66 T N -0.169 114.337 114.554 -0.079 0.000 3.069 66 T HA 0.258 4.612 4.350 0.006 0.000 0.252 66 T C 0.603 175.238 174.700 -0.107 0.000 1.053 66 T CA -0.101 61.932 62.100 -0.112 0.000 0.964 66 T CB 0.084 68.857 68.868 -0.158 0.000 1.005 66 T HN 0.539 nan 8.240 nan 0.000 0.532 67 R N 0.186 120.621 120.500 -0.109 0.000 2.750 67 R HA 0.581 4.924 4.340 0.006 0.000 0.281 67 R C 1.463 177.699 176.300 -0.107 0.000 0.972 67 R CA -0.300 55.735 56.100 -0.108 0.000 0.912 67 R CB 1.276 31.504 30.300 -0.121 0.000 1.187 67 R HN 0.206 nan 8.270 nan 0.000 0.464 68 G N 1.009 109.754 108.800 -0.091 0.000 2.469 68 G HA2 -0.350 3.613 3.960 0.006 0.000 0.219 68 G HA3 -0.350 3.613 3.960 0.006 0.000 0.219 68 G C 1.115 175.953 174.900 -0.104 0.000 1.150 68 G CA 0.937 45.984 45.100 -0.088 0.000 0.763 68 G HN 0.468 nan 8.290 nan 0.000 0.561 69 Q N -0.066 119.672 119.800 -0.103 0.000 2.084 69 Q HA -0.012 4.332 4.340 0.006 0.000 0.202 69 Q C 2.431 178.356 176.000 -0.125 0.000 0.978 69 Q CA 1.220 56.964 55.803 -0.097 0.000 0.844 69 Q CB -0.457 28.229 28.738 -0.086 0.000 0.898 69 Q HN 0.420 nan 8.270 nan 0.000 0.426 70 L N -0.528 120.576 121.223 -0.199 0.000 2.072 70 L HA -0.061 4.282 4.340 0.006 0.000 0.205 70 L C 2.224 179.047 176.870 -0.078 0.000 1.079 70 L CA 1.170 55.899 54.840 -0.186 0.000 0.752 70 L CB -0.466 41.441 42.059 -0.254 0.000 0.906 70 L HN 0.247 nan 8.230 nan 0.000 0.436 71 I N -0.921 119.576 120.570 -0.121 0.000 2.142 71 I HA -0.330 3.844 4.170 0.006 0.000 0.240 71 I C 2.670 178.720 176.117 -0.112 0.000 1.078 71 I CA 1.312 62.529 61.300 -0.138 0.000 1.343 71 I CB -0.284 37.684 38.000 -0.053 0.000 1.046 71 I HN 0.174 nan 8.210 nan 0.000 0.405 72 R N 0.470 120.872 120.500 -0.165 0.000 2.083 72 R HA -0.192 4.151 4.340 0.006 0.000 0.237 72 R C 2.258 178.519 176.300 -0.066 0.000 1.137 72 R CA 1.616 57.491 56.100 -0.376 0.000 0.951 72 R CB -0.360 29.651 30.300 -0.482 0.000 0.851 72 R HN 0.429 nan 8.270 nan 0.000 0.434 73 E N 0.184 120.399 120.200 0.025 0.000 2.085 73 E HA -0.197 4.157 4.350 0.006 0.000 0.194 73 E C 2.021 178.701 176.600 0.135 0.000 0.994 73 E CA 1.256 57.761 56.400 0.175 0.000 0.801 73 E CB -0.084 29.810 29.700 0.324 0.000 0.743 73 E HN 0.386 nan 8.360 nan 0.000 0.453 74 A N 0.242 122.990 122.820 -0.120 0.000 1.930 74 A HA -0.162 4.161 4.320 0.006 0.000 0.217 74 A C 1.757 179.160 177.584 -0.303 0.000 1.175 74 A CA 1.058 52.709 52.037 -0.644 0.000 0.627 74 A CB -0.583 17.559 19.000 -1.429 0.000 0.815 74 A HN 0.249 nan 8.150 nan 0.000 0.443 75 Y N 0.266 120.550 120.300 -0.028 0.000 2.293 75 Y HA -0.099 4.454 4.550 0.006 0.000 0.291 75 Y C 2.357 178.404 175.900 0.246 0.000 1.137 75 Y CA 1.418 59.601 58.100 0.139 0.000 1.202 75 Y CB -0.380 38.196 38.460 0.192 0.000 0.990 75 Y HN 0.454 nan 8.280 nan 0.000 0.537 76 E N -0.649 119.788 120.200 0.396 0.000 2.106 76 E HA -0.158 4.195 4.350 0.006 0.000 0.192 76 E C 0.435 177.154 176.600 0.199 0.000 0.984 76 E CA 1.048 57.630 56.400 0.304 0.000 0.806 76 E CB 0.017 29.875 29.700 0.263 0.000 0.750 76 E HN 0.129 nan 8.360 nan 0.000 0.458 77 D N -0.045 120.457 120.400 0.171 0.000 2.564 77 D HA -0.015 4.629 4.640 0.006 0.000 0.226 77 D C 0.137 176.483 176.300 0.077 0.000 1.149 77 D CA -0.390 53.627 54.000 0.028 0.000 0.994 77 D CB -0.102 40.772 40.800 0.123 0.000 1.029 77 D HN 0.190 nan 8.370 nan 0.000 0.517 78 Y N 0.691 121.055 120.300 0.106 0.000 2.561 78 Y HA 0.221 4.775 4.550 0.006 0.000 0.291 78 Y C 1.873 177.804 175.900 0.052 0.000 1.141 78 Y CA 0.084 58.257 58.100 0.123 0.000 1.303 78 Y CB -0.262 38.270 38.460 0.120 0.000 1.015 78 Y HN 0.060 nan 8.280 nan 0.000 0.547 79 R N -0.170 120.200 120.500 -0.217 0.000 2.090 79 R HA -0.036 4.307 4.340 0.006 0.000 0.228 79 R C 1.554 177.820 176.300 -0.056 0.000 1.110 79 R CA 1.628 57.649 56.100 -0.132 0.000 0.973 79 R CB -0.319 29.810 30.300 -0.284 0.000 0.869 79 R HN 0.621 nan 8.270 nan 0.000 0.440 80 H N -2.080 116.798 119.070 -0.320 0.000 2.465 80 H HA 0.064 4.623 4.556 0.006 0.000 0.289 80 H C -0.185 174.797 175.328 -0.578 0.000 1.022 80 H CA 0.044 55.745 56.048 -0.579 0.000 1.340 80 H CB 0.457 29.586 29.762 -1.055 0.000 1.437 80 H HN -0.020 nan 8.280 nan 0.000 0.539 81 F N 1.351 121.325 119.950 0.040 0.000 2.359 81 F HA 0.250 4.781 4.527 0.006 0.000 0.370 81 F C 0.127 175.979 175.800 0.086 0.000 1.077 81 F CA -0.619 57.393 58.000 0.020 0.000 1.136 81 F CB 1.410 40.373 39.000 -0.061 0.000 1.387 81 F HN -0.123 nan 8.300 nan 0.000 0.468 82 S N 0.870 116.696 115.700 0.209 0.000 2.562 82 S HA 0.264 4.737 4.470 0.006 0.000 0.275 82 S C 1.093 175.788 174.600 0.158 0.000 1.281 82 S CA -0.245 58.066 58.200 0.186 0.000 1.045 82 S CB 0.904 64.179 63.200 0.125 0.000 0.962 82 S HN 0.623 nan 8.310 nan 0.000 0.503 83 S N 2.636 118.426 115.700 0.150 0.000 2.593 83 S HA 0.119 4.592 4.470 0.006 0.000 0.217 83 S C 1.241 175.843 174.600 0.005 0.000 0.966 83 S CA 0.178 58.409 58.200 0.051 0.000 0.914 83 S CB -0.232 62.952 63.200 -0.027 0.000 0.776 83 S HN 0.852 nan 8.310 nan 0.000 0.523 84 E N 0.093 120.321 120.200 0.048 0.000 2.160 84 E HA -0.163 4.190 4.350 0.006 0.000 0.195 84 E C 0.011 176.615 176.600 0.006 0.000 0.991 84 E CA 0.945 57.367 56.400 0.038 0.000 0.810 84 E CB 0.020 29.752 29.700 0.052 0.000 0.742 84 E HN 0.593 nan 8.360 nan 0.000 0.466 85 C N 1.015 120.307 119.300 -0.013 0.000 3.328 85 C HA 0.381 4.845 4.460 0.006 0.000 0.230 85 C C -2.115 172.834 174.990 -0.068 0.000 1.232 85 C CA -1.415 57.578 59.018 -0.041 0.000 1.431 85 C CB 0.787 28.533 27.740 0.010 0.000 1.818 85 C HN 0.251 nan 8.230 nan 0.000 0.484 86 P HA 0.159 nan 4.420 nan 0.000 0.257 86 P C 0.136 177.484 177.300 0.079 0.000 1.241 86 P CA 0.362 63.392 63.100 -0.117 0.000 0.816 86 P CB 0.192 31.718 31.700 -0.291 0.000 1.150 87 F N 0.002 119.745 119.950 -0.346 0.000 2.458 87 F HA 0.459 4.989 4.527 0.006 0.000 0.330 87 F C 0.806 176.499 175.800 -0.178 0.000 1.082 87 F CA -1.474 56.364 58.000 -0.269 0.000 0.995 87 F CB 1.730 40.511 39.000 -0.366 0.000 1.170 87 F HN -0.398 nan 8.300 nan 0.000 0.478 88 I N 4.262 124.830 120.570 -0.003 0.000 2.441 88 I HA 0.316 4.489 4.170 0.006 0.000 0.295 88 I C -2.078 174.132 176.117 0.156 0.000 0.994 88 I CA -1.981 59.316 61.300 -0.005 0.000 1.144 88 I CB 1.961 39.827 38.000 -0.223 0.000 1.314 88 I HN 0.306 nan 8.210 nan 0.000 0.445 89 P HA 0.204 nan 4.420 nan 0.000 0.282 89 P C 0.278 177.610 177.300 0.054 0.000 1.287 89 P CA -0.543 62.611 63.100 0.091 0.000 0.792 89 P CB 0.871 32.616 31.700 0.076 0.000 1.163 90 R N 0.528 121.060 120.500 0.054 0.000 2.105 90 R HA -0.147 4.196 4.340 0.006 0.000 0.239 90 R C 2.030 178.349 176.300 0.031 0.000 1.135 90 R CA 1.718 57.845 56.100 0.045 0.000 0.967 90 R CB -0.263 30.075 30.300 0.063 0.000 0.861 90 R HN 0.529 nan 8.270 nan 0.000 0.442 91 E N 0.100 120.323 120.200 0.038 0.000 2.150 91 E HA -0.154 4.200 4.350 0.006 0.000 0.193 91 E C 1.667 178.287 176.600 0.034 0.000 0.985 91 E CA 1.220 57.645 56.400 0.042 0.000 0.814 91 E CB -0.203 29.529 29.700 0.052 0.000 0.752 91 E HN 0.419 nan 8.360 nan 0.000 0.466 92 A N 2.011 124.831 122.820 -0.000 0.000 1.872 92 A HA 0.044 4.368 4.320 0.006 0.000 0.214 92 A C 2.590 179.966 177.584 -0.346 0.000 1.187 92 A CA 1.606 53.531 52.037 -0.188 0.000 0.614 92 A CB -1.266 17.639 19.000 -0.158 0.000 0.826 92 A HN 0.407 nan 8.150 nan 0.000 0.442 93 G N -0.570 108.138 108.800 -0.152 0.000 2.442 93 G HA2 -0.223 3.740 3.960 0.006 0.000 0.219 93 G HA3 -0.223 3.740 3.960 0.006 0.000 0.219 93 G C 1.453 176.305 174.900 -0.080 0.000 1.141 93 G CA 1.074 46.093 45.100 -0.135 0.000 0.763 93 G HN 0.649 nan 8.290 nan 0.000 0.554 94 E N 0.156 120.337 120.200 -0.032 0.000 2.072 94 E HA 0.073 4.426 4.350 0.006 0.000 0.190 94 E C 2.856 179.465 176.600 0.016 0.000 0.982 94 E CA 0.603 57.006 56.400 0.005 0.000 0.803 94 E CB -0.083 29.631 29.700 0.023 0.000 0.755 94 E HN 0.405 nan 8.360 nan 0.000 0.453 95 A N 0.596 123.433 122.820 0.029 0.000 2.066 95 A HA -0.117 4.206 4.320 0.006 0.000 0.218 95 A C 0.712 178.332 177.584 0.060 0.000 1.157 95 A CA 0.209 52.293 52.037 0.078 0.000 0.670 95 A CB -0.367 18.744 19.000 0.186 0.000 0.804 95 A HN 0.296 nan 8.150 nan 0.000 0.453 96 Y N 2.450 122.639 120.300 -0.185 0.000 2.650 96 Y HA 0.232 4.785 4.550 0.005 0.000 0.342 96 Y C 0.169 175.915 175.900 -0.256 0.000 1.110 96 Y CA -0.388 57.510 58.100 -0.337 0.000 1.438 96 Y CB 0.423 38.481 38.460 -0.671 0.000 1.181 96 Y HN 0.434 nan 8.280 nan 0.000 0.526 97 D N 3.894 124.057 120.400 -0.395 0.000 2.620 97 D HA 0.040 4.683 4.640 0.006 0.000 0.260 97 D C -0.626 175.580 176.300 -0.158 0.000 1.367 97 D CA -0.366 53.538 54.000 -0.161 0.000 0.805 97 D CB -0.925 39.831 40.800 -0.074 0.000 1.096 97 D HN 0.137 nan 8.370 nan 0.000 0.488 98 F N 1.132 120.882 119.950 -0.334 0.000 2.545 98 F HA 0.301 4.831 4.527 0.006 0.000 0.348 98 F C 1.165 176.916 175.800 -0.083 0.000 1.163 98 F CA -0.551 57.314 58.000 -0.224 0.000 1.331 98 F CB 0.460 39.216 39.000 -0.407 0.000 1.138 98 F HN -0.108 nan 8.300 nan 0.000 0.602 99 I N 4.566 125.209 120.570 0.121 0.000 2.474 99 I HA 0.242 4.415 4.170 0.006 0.000 0.294 99 I C -1.747 174.396 176.117 0.044 0.000 1.005 99 I CA -1.736 59.544 61.300 -0.033 0.000 1.113 99 I CB 2.406 40.226 38.000 -0.300 0.000 1.289 99 I HN 0.364 nan 8.210 nan 0.000 0.436 100 P HA 0.101 nan 4.420 nan 0.000 0.261 100 P C 1.029 178.439 177.300 0.184 0.000 1.268 100 P CA 0.273 63.446 63.100 0.121 0.000 0.833 100 P CB 0.199 32.029 31.700 0.217 0.000 1.231 101 T N -0.174 114.473 114.554 0.156 0.000 2.833 101 T HA -0.113 4.240 4.350 0.006 0.000 0.269 101 T C 1.725 176.384 174.700 -0.069 0.000 1.054 101 T CA 2.005 64.094 62.100 -0.018 0.000 1.135 101 T CB -0.612 68.341 68.868 0.142 0.000 0.869 101 T HN 0.293 nan 8.240 nan 0.000 0.466 102 S N 0.133 115.922 115.700 0.148 0.000 2.603 102 S HA 0.268 4.742 4.470 0.006 0.000 0.220 102 S C 0.515 175.163 174.600 0.080 0.000 0.967 102 S CA -0.289 57.981 58.200 0.117 0.000 0.920 102 S CB -0.536 62.789 63.200 0.209 0.000 0.773 102 S HN 0.355 nan 8.310 nan 0.000 0.529 103 M N 2.020 121.687 119.600 0.113 0.000 2.472 103 M HA 0.486 4.969 4.480 0.006 0.000 0.331 103 M C -0.937 175.490 176.300 0.212 0.000 1.170 103 M CA -0.677 54.703 55.300 0.132 0.000 1.009 103 M CB 1.419 34.083 32.600 0.107 0.000 1.672 103 M HN 0.025 nan 8.290 nan 0.000 0.453 104 D N 2.324 122.805 120.400 0.135 0.000 2.277 104 D HA 0.442 5.085 4.640 0.006 0.000 0.250 104 D C -2.431 173.818 176.300 -0.084 0.000 1.032 104 D CA -1.211 52.828 54.000 0.064 0.000 0.947 104 D CB 1.010 41.868 40.800 0.097 0.000 1.159 104 D HN 0.178 nan 8.370 nan 0.000 0.460 105 P HA 0.079 nan 4.420 nan 0.000 0.269 105 P C -1.731 175.461 177.300 -0.179 0.000 1.209 105 P CA -0.817 62.064 63.100 -0.366 0.000 0.776 105 P CB 0.187 31.426 31.700 -0.768 0.000 0.876 106 P HA -0.042 nan 4.420 nan 0.000 0.230 106 P C 1.275 178.569 177.300 -0.010 0.000 1.168 106 P CA 0.883 63.957 63.100 -0.043 0.000 0.793 106 P CB 0.250 31.952 31.700 0.003 0.000 0.851 107 E N 0.673 120.893 120.200 0.033 0.000 2.118 107 E HA -0.240 4.113 4.350 0.006 0.000 0.195 107 E C 2.219 178.930 176.600 0.186 0.000 0.992 107 E CA 0.931 57.395 56.400 0.106 0.000 0.804 107 E CB -0.188 29.585 29.700 0.122 0.000 0.741 107 E HN 0.187 nan 8.360 nan 0.000 0.458 108 Q N 0.507 120.385 119.800 0.129 0.000 2.170 108 Q HA -0.208 4.135 4.340 0.006 0.000 0.203 108 Q C 2.074 178.178 176.000 0.174 0.000 0.976 108 Q CA 1.097 57.011 55.803 0.186 0.000 0.858 108 Q CB -0.005 28.777 28.738 0.073 0.000 0.907 108 Q HN 0.255 nan 8.270 nan 0.000 0.433 109 R N 0.490 121.017 120.500 0.045 0.000 2.081 109 R HA -0.190 4.153 4.340 0.006 0.000 0.235 109 R C 2.518 178.811 176.300 -0.012 0.000 1.131 109 R CA 1.849 57.944 56.100 -0.007 0.000 0.960 109 R CB -0.457 29.815 30.300 -0.046 0.000 0.856 109 R HN 0.595 nan 8.270 nan 0.000 0.436 110 Q N -0.183 119.576 119.800 -0.069 0.000 2.181 110 Q HA -0.157 4.187 4.340 0.006 0.000 0.205 110 Q C 1.626 177.459 176.000 -0.279 0.000 0.980 110 Q CA 1.610 57.280 55.803 -0.221 0.000 0.862 110 Q CB -0.427 28.087 28.738 -0.373 0.000 0.905 110 Q HN 0.319 nan 8.270 nan 0.000 0.429 111 F N 0.923 120.878 119.950 0.009 0.000 2.456 111 F HA 0.125 4.655 4.527 0.005 0.000 0.298 111 F C 2.476 178.288 175.800 0.020 0.000 1.104 111 F CA 0.503 58.516 58.000 0.020 0.000 1.435 111 F CB 0.005 39.028 39.000 0.038 0.000 1.078 111 F HN -0.055 nan 8.300 nan 0.000 0.546 112 R N 0.296 120.889 120.500 0.155 0.000 2.081 112 R HA -0.128 4.215 4.340 0.006 0.000 0.235 112 R C 2.485 178.814 176.300 0.048 0.000 1.131 112 R CA 1.163 57.316 56.100 0.088 0.000 0.960 112 R CB -0.666 29.661 30.300 0.045 0.000 0.856 112 R HN 0.285 nan 8.270 nan 0.000 0.436 113 A N 1.153 123.983 122.820 0.016 0.000 1.902 113 A HA -0.179 4.144 4.320 0.006 0.000 0.217 113 A C 2.050 179.639 177.584 0.008 0.000 1.181 113 A CA 1.179 53.215 52.037 -0.002 0.000 0.623 113 A CB -0.492 18.491 19.000 -0.028 0.000 0.818 113 A HN 0.248 nan 8.150 nan 0.000 0.443 114 L N -0.307 120.924 121.223 0.014 0.000 2.056 114 L HA -0.009 4.334 4.340 0.006 0.000 0.207 114 L C 2.624 179.522 176.870 0.046 0.000 1.078 114 L CA 2.200 57.056 54.840 0.026 0.000 0.749 114 L CB -0.806 41.275 42.059 0.038 0.000 0.901 114 L HN 0.327 nan 8.230 nan 0.000 0.433 115 A N -0.765 122.097 122.820 0.071 0.000 1.969 115 A HA -0.188 4.135 4.320 0.006 0.000 0.218 115 A C 2.110 179.721 177.584 0.045 0.000 1.169 115 A CA 1.521 53.599 52.037 0.068 0.000 0.635 115 A CB -0.768 18.284 19.000 0.085 0.000 0.810 115 A HN 0.571 nan 8.150 nan 0.000 0.445 116 N N -0.148 118.573 118.700 0.035 0.000 2.289 116 N HA -0.137 4.606 4.740 0.006 0.000 0.184 116 N C 1.792 177.315 175.510 0.023 0.000 1.016 116 N CA 1.122 54.188 53.050 0.027 0.000 0.872 116 N CB -0.302 38.199 38.487 0.023 0.000 0.973 116 N HN 0.654 nan 8.380 nan 0.000 0.433 117 Q N -0.267 119.543 119.800 0.017 0.000 2.226 117 Q HA -0.084 4.259 4.340 0.006 0.000 0.204 117 Q C 1.822 177.825 176.000 0.005 0.000 0.975 117 Q CA 1.291 57.099 55.803 0.008 0.000 0.866 117 Q CB 0.291 29.031 28.738 0.004 0.000 0.915 117 Q HN 0.381 nan 8.270 nan 0.000 0.440 118 V N -3.355 116.565 119.914 0.011 0.000 3.307 118 V HA 0.056 4.180 4.120 0.006 0.000 0.253 118 V C 1.525 177.623 176.094 0.006 0.000 1.149 118 V CA 0.615 62.913 62.300 -0.003 0.000 1.112 118 V CB 0.521 32.339 31.823 -0.007 0.000 0.777 118 V HN 0.217 nan 8.190 nan 0.000 0.464 119 V N -2.146 117.787 119.914 0.032 0.000 3.330 119 V HA 0.700 4.824 4.120 0.006 0.000 0.309 119 V C 1.046 177.164 176.094 0.039 0.000 1.481 119 V CA 0.190 62.518 62.300 0.048 0.000 1.068 119 V CB -0.547 31.325 31.823 0.083 0.000 0.935 119 V HN 0.418 nan 8.190 nan 0.000 0.453 120 G N -0.136 108.688 108.800 0.041 0.000 2.653 120 G HA2 0.316 4.279 3.960 0.006 0.000 0.265 120 G HA3 0.316 4.279 3.960 0.006 0.000 0.265 120 G C 0.510 175.460 174.900 0.084 0.000 1.237 120 G CA 0.187 45.331 45.100 0.072 0.000 0.946 120 G HN 0.173 nan 8.290 nan 0.000 0.522 121 M N 0.723 120.387 119.600 0.106 0.000 2.108 121 M HA -0.006 4.477 4.480 0.006 0.000 0.261 121 M C -0.282 176.021 176.300 0.005 0.000 1.066 121 M CA 1.605 56.923 55.300 0.030 0.000 1.107 121 M CB -0.992 31.550 32.600 -0.096 0.000 1.356 121 M HN 0.319 nan 8.290 nan 0.000 0.406 122 P HA -0.096 nan 4.420 nan 0.000 0.218 122 P C 1.685 178.986 177.300 0.001 0.000 1.149 122 P CA 1.119 64.217 63.100 -0.003 0.000 0.817 122 P CB -0.121 31.576 31.700 -0.005 0.000 0.785 123 V N -0.724 119.194 119.914 0.007 0.000 2.379 123 V HA -0.159 3.965 4.120 0.006 0.000 0.245 123 V C 2.443 178.541 176.094 0.007 0.000 1.044 123 V CA 1.452 63.754 62.300 0.002 0.000 1.036 123 V CB -1.070 30.753 31.823 -0.000 0.000 0.664 123 V HN -0.039 nan 8.190 nan 0.000 0.453 124 V N 0.271 120.198 119.914 0.021 0.000 2.287 124 V HA -0.283 3.841 4.120 0.006 0.000 0.248 124 V C 2.337 178.444 176.094 0.022 0.000 1.053 124 V CA 2.254 64.572 62.300 0.029 0.000 1.027 124 V CB -0.764 31.088 31.823 0.048 0.000 0.646 124 V HN 0.525 nan 8.190 nan 0.000 0.447 125 D N -0.003 120.405 120.400 0.013 0.000 2.133 125 D HA -0.215 4.428 4.640 0.006 0.000 0.192 125 D C 2.226 178.532 176.300 0.009 0.000 1.001 125 D CA 1.555 55.560 54.000 0.009 0.000 0.844 125 D CB -0.255 40.544 40.800 -0.001 0.000 0.944 125 D HN 0.381 nan 8.370 nan 0.000 0.447 126 K N -0.143 120.259 120.400 0.004 0.000 2.097 126 K HA -0.015 4.309 4.320 0.006 0.000 0.206 126 K C 1.956 178.558 176.600 0.004 0.000 1.049 126 K CA 0.554 56.841 56.287 0.001 0.000 0.933 126 K CB -0.032 32.465 32.500 -0.006 0.000 0.717 126 K HN 0.141 nan 8.250 nan 0.000 0.442 127 L N 0.334 121.561 121.223 0.006 0.000 2.591 127 L HA -0.024 4.319 4.340 0.006 0.000 0.228 127 L C 1.928 178.814 176.870 0.027 0.000 1.133 127 L CA 0.076 54.920 54.840 0.007 0.000 0.880 127 L CB -0.045 42.013 42.059 -0.003 0.000 1.033 127 L HN 0.169 nan 8.230 nan 0.000 0.450 128 E N 1.028 121.247 120.200 0.033 0.000 2.085 128 E HA -0.240 4.113 4.350 0.006 0.000 0.194 128 E C 1.867 178.502 176.600 0.058 0.000 0.994 128 E CA 1.519 57.949 56.400 0.050 0.000 0.801 128 E CB 0.032 29.757 29.700 0.041 0.000 0.743 128 E HN 0.298 nan 8.360 nan 0.000 0.453 129 N N 0.122 118.848 118.700 0.043 0.000 2.069 129 N HA -0.130 4.613 4.740 0.006 0.000 0.191 129 N C 1.706 177.250 175.510 0.055 0.000 1.031 129 N CA 1.224 54.300 53.050 0.044 0.000 0.852 129 N CB -0.182 38.322 38.487 0.029 0.000 1.018 129 N HN 0.135 nan 8.380 nan 0.000 0.423 130 R N 0.699 121.229 120.500 0.049 0.000 2.115 130 R HA 0.100 4.443 4.340 0.006 0.000 0.226 130 R C 2.313 178.669 176.300 0.094 0.000 1.100 130 R CA 0.245 56.377 56.100 0.054 0.000 0.980 130 R CB -0.671 29.645 30.300 0.027 0.000 0.875 130 R HN 0.366 nan 8.270 nan 0.000 0.445 131 I N 0.802 121.437 120.570 0.109 0.000 2.142 131 I HA -0.299 3.874 4.170 0.006 0.000 0.240 131 I C 2.802 179.099 176.117 0.300 0.000 1.078 131 I CA 1.314 62.736 61.300 0.203 0.000 1.343 131 I CB -0.340 37.758 38.000 0.163 0.000 1.046 131 I HN 0.206 nan 8.210 nan 0.000 0.405 132 Q N 0.521 120.434 119.800 0.189 0.000 2.061 132 Q HA -0.278 4.065 4.340 0.006 0.000 0.204 132 Q C 2.285 178.357 176.000 0.120 0.000 0.984 132 Q CA 1.736 57.625 55.803 0.145 0.000 0.846 132 Q CB -0.104 28.691 28.738 0.095 0.000 0.902 132 Q HN 0.364 nan 8.270 nan 0.000 0.421 133 E N 0.428 120.691 120.200 0.104 0.000 2.058 133 E HA -0.209 4.144 4.350 0.006 0.000 0.194 133 E C 2.055 178.714 176.600 0.097 0.000 0.997 133 E CA 1.000 57.448 56.400 0.080 0.000 0.801 133 E CB -0.190 29.547 29.700 0.063 0.000 0.746 133 E HN 0.296 nan 8.360 nan 0.000 0.450 134 L N 0.892 122.204 121.223 0.148 0.000 2.027 134 L HA -0.067 4.276 4.340 0.006 0.000 0.206 134 L C 2.396 179.358 176.870 0.153 0.000 1.074 134 L CA 2.274 57.217 54.840 0.171 0.000 0.745 134 L CB -1.003 41.196 42.059 0.233 0.000 0.898 134 L HN 0.113 nan 8.230 nan 0.000 0.433 135 A N -0.965 121.938 122.820 0.138 0.000 1.873 135 A HA -0.295 4.029 4.320 0.006 0.000 0.218 135 A C 2.414 180.022 177.584 0.041 0.000 1.193 135 A CA 2.184 54.169 52.037 -0.087 0.000 0.629 135 A CB -1.593 17.281 19.000 -0.211 0.000 0.826 135 A HN 0.643 nan 8.150 nan 0.000 0.447 136 C N -1.054 118.265 119.300 0.031 0.000 2.413 136 C HA -0.077 4.386 4.460 0.006 0.000 0.276 136 C C 3.365 178.360 174.990 0.009 0.000 1.248 136 C CA 1.442 60.463 59.018 0.006 0.000 1.742 136 C CB -1.269 26.476 27.740 0.009 0.000 2.017 136 C HN 0.733 nan 8.230 nan 0.000 0.481 137 S N 0.295 116.016 115.700 0.034 0.000 2.355 137 S HA -0.074 4.399 4.470 0.006 0.000 0.222 137 S C 1.784 176.409 174.600 0.041 0.000 1.031 137 S CA 1.334 59.553 58.200 0.032 0.000 0.993 137 S CB -0.321 62.903 63.200 0.041 0.000 0.859 137 S HN 0.612 nan 8.310 nan 0.000 0.453 138 L N 0.753 122.018 121.223 0.070 0.000 2.017 138 L HA -0.075 4.268 4.340 0.006 0.000 0.208 138 L C 2.475 179.413 176.870 0.112 0.000 1.073 138 L CA 1.435 56.341 54.840 0.109 0.000 0.745 138 L CB -0.552 41.588 42.059 0.135 0.000 0.894 138 L HN 0.369 nan 8.230 nan 0.000 0.432 139 I N -0.447 120.161 120.570 0.064 0.000 2.202 139 I HA -0.246 3.927 4.170 0.006 0.000 0.242 139 I C 2.606 178.612 176.117 -0.184 0.000 1.091 139 I CA 1.002 62.206 61.300 -0.161 0.000 1.368 139 I CB -0.236 37.583 38.000 -0.302 0.000 1.058 139 I HN 0.229 nan 8.210 nan 0.000 0.410 140 E N 1.085 121.222 120.200 -0.105 0.000 2.118 140 E HA -0.193 4.161 4.350 0.006 0.000 0.195 140 E C 2.161 178.746 176.600 -0.025 0.000 0.992 140 E CA 1.671 58.025 56.400 -0.075 0.000 0.804 140 E CB -0.136 29.537 29.700 -0.045 0.000 0.741 140 E HN 0.261 nan 8.360 nan 0.000 0.458 141 S N -0.464 115.239 115.700 0.005 0.000 2.383 141 S HA -0.032 4.442 4.470 0.006 0.000 0.227 141 S C 1.773 176.411 174.600 0.062 0.000 1.026 141 S CA 1.028 59.248 58.200 0.034 0.000 0.981 141 S CB -0.173 63.054 63.200 0.046 0.000 0.818 141 S HN 0.287 nan 8.310 nan 0.000 0.472 142 L N 0.801 122.070 121.223 0.076 0.000 2.179 142 L HA 0.069 4.412 4.340 0.006 0.000 0.208 142 L C 2.599 179.636 176.870 0.278 0.000 1.096 142 L CA 0.649 55.598 54.840 0.181 0.000 0.779 142 L CB -0.412 41.780 42.059 0.222 0.000 0.922 142 L HN 0.229 nan 8.230 nan 0.000 0.443 143 R N 1.073 121.632 120.500 0.099 0.000 2.096 143 R HA -0.160 4.183 4.340 0.006 0.000 0.240 143 R C -0.570 175.925 176.300 0.325 0.000 1.139 143 R CA 1.874 58.044 56.100 0.118 0.000 0.952 143 R CB -1.121 29.119 30.300 -0.101 0.000 0.854 143 R HN 0.249 nan 8.270 nan 0.000 0.436 144 P HA -0.065 nan 4.420 nan 0.000 0.233 144 P C 0.474 177.813 177.300 0.066 0.000 1.167 144 P CA 1.080 64.250 63.100 0.116 0.000 0.770 144 P CB 0.016 31.750 31.700 0.057 0.000 0.837 145 Q N -0.543 119.292 119.800 0.058 0.000 2.230 145 Q HA 0.081 4.424 4.340 0.006 0.000 0.202 145 Q C 1.526 177.340 176.000 -0.311 0.000 0.963 145 Q CA 0.924 56.679 55.803 -0.081 0.000 0.866 145 Q CB -0.540 28.168 28.738 -0.051 0.000 0.931 145 Q HN 0.260 nan 8.270 nan 0.000 0.452 146 G N 1.371 109.805 108.800 -0.610 0.000 2.155 146 G HA2 -0.324 3.639 3.960 0.006 0.000 0.257 146 G HA3 -0.324 3.639 3.960 0.006 0.000 0.257 146 G C -0.111 173.850 174.900 -1.564 0.000 0.983 146 G CA 0.826 45.149 45.100 -1.295 0.000 0.676 146 G HN 0.461 nan 8.290 nan 0.000 0.528 147 Q N -1.932 116.984 119.800 -1.473 0.000 2.721 147 Q HA 0.607 4.950 4.340 0.006 0.000 0.282 147 Q C -0.440 175.405 176.000 -0.258 0.000 0.932 147 Q CA -0.752 54.568 55.803 -0.806 0.000 0.816 147 Q CB 1.378 29.908 28.738 -0.348 0.000 1.506 147 Q HN 1.475 nan 8.270 nan 0.000 0.399 148 C N -0.248 119.110 119.300 0.096 0.000 3.307 148 C HA 0.636 5.099 4.460 0.006 0.000 0.333 148 C C -1.501 173.623 174.990 0.223 0.000 1.291 148 C CA -0.872 58.296 59.018 0.249 0.000 1.273 148 C CB 1.483 29.524 27.740 0.503 0.000 1.580 148 C HN 0.879 nan 8.230 nan 0.000 0.481 149 N N 1.452 120.257 118.700 0.175 0.000 2.602 149 N HA 0.212 4.955 4.740 0.006 0.000 0.238 149 N C 0.203 175.821 175.510 0.180 0.000 1.084 149 N CA -0.296 52.845 53.050 0.152 0.000 0.952 149 N CB 0.681 39.222 38.487 0.090 0.000 1.244 149 N HN 0.788 nan 8.380 nan 0.000 0.512 150 F N 2.720 122.719 119.950 0.082 0.000 2.161 150 F HA -0.246 4.284 4.527 0.005 0.000 0.300 150 F C 2.484 178.317 175.800 0.055 0.000 1.089 150 F CA 1.701 59.735 58.000 0.057 0.000 1.282 150 F CB -0.055 38.897 39.000 -0.079 0.000 1.010 150 F HN 0.400 nan 8.300 nan 0.000 0.485 151 T N -2.009 112.575 114.554 0.050 0.000 2.777 151 T HA -0.251 4.103 4.350 0.006 0.000 0.266 151 T C 1.768 176.415 174.700 -0.088 0.000 1.040 151 T CA 1.467 63.543 62.100 -0.040 0.000 1.141 151 T CB -0.664 68.211 68.868 0.012 0.000 0.868 151 T HN 0.645 nan 8.240 nan 0.000 0.444 152 E N 0.696 120.874 120.200 -0.037 0.000 2.318 152 E HA -0.054 4.300 4.350 0.006 0.000 0.193 152 E C 1.215 177.797 176.600 -0.030 0.000 0.998 152 E CA 0.686 57.071 56.400 -0.025 0.000 0.859 152 E CB 0.017 29.722 29.700 0.008 0.000 0.812 152 E HN 0.380 nan 8.360 nan 0.000 0.492 153 D N -0.924 119.460 120.400 -0.026 0.000 2.327 153 D HA 0.023 4.666 4.640 0.006 0.000 0.205 153 D C 0.533 176.844 176.300 0.018 0.000 0.989 153 D CA 0.621 54.639 54.000 0.029 0.000 0.873 153 D CB 0.381 41.254 40.800 0.122 0.000 0.955 153 D HN 0.291 nan 8.370 nan 0.000 0.515 154 Y N -0.109 120.005 120.300 -0.311 0.000 3.087 154 Y HA 0.332 4.886 4.550 0.007 0.000 0.227 154 Y C 1.980 177.669 175.900 -0.351 0.000 1.015 154 Y CA 0.580 58.466 58.100 -0.356 0.000 1.399 154 Y CB -0.145 37.984 38.460 -0.551 0.000 1.483 154 Y HN -0.146 nan 8.280 nan 0.000 0.420 155 A N 0.821 123.374 122.820 -0.445 0.000 1.940 155 A HA -0.180 4.143 4.320 0.006 0.000 0.219 155 A C 1.791 179.323 177.584 -0.086 0.000 1.176 155 A CA 2.303 54.241 52.037 -0.166 0.000 0.631 155 A CB -0.581 18.338 19.000 -0.136 0.000 0.814 155 A HN 0.675 nan 8.150 nan 0.000 0.446 156 E N -0.712 119.419 120.200 -0.115 0.000 2.021 156 E HA -0.084 4.269 4.350 0.006 0.000 0.189 156 E C -0.585 175.966 176.600 -0.082 0.000 0.980 156 E CA 0.938 57.293 56.400 -0.075 0.000 0.803 156 E CB -0.624 29.043 29.700 -0.056 0.000 0.766 156 E HN 0.467 nan 8.360 nan 0.000 0.449 157 P HA -0.183 nan 4.420 nan 0.000 0.218 157 P C 1.266 178.515 177.300 -0.085 0.000 1.149 157 P CA 1.104 64.157 63.100 -0.077 0.000 0.817 157 P CB -0.056 31.602 31.700 -0.069 0.000 0.785 158 F N 2.873 122.610 119.950 -0.354 0.000 2.039 158 F HA -0.025 4.506 4.527 0.007 0.000 0.294 158 F C -0.926 174.780 175.800 -0.158 0.000 1.130 158 F CA 1.469 59.241 58.000 -0.379 0.000 1.189 158 F CB -1.977 36.534 39.000 -0.815 0.000 0.983 158 F HN -0.040 nan 8.300 nan 0.000 0.471 159 P HA -0.089 nan 4.420 nan 0.000 0.217 159 P C 2.141 179.340 177.300 -0.168 0.000 1.151 159 P CA 1.818 64.694 63.100 -0.373 0.000 0.828 159 P CB -0.157 31.436 31.700 -0.177 0.000 0.788 160 I N -0.548 119.960 120.570 -0.104 0.000 2.252 160 I HA -0.174 3.999 4.170 0.006 0.000 0.245 160 I C 2.627 178.746 176.117 0.004 0.000 1.102 160 I CA 1.295 62.579 61.300 -0.027 0.000 1.385 160 I CB -0.434 37.548 38.000 -0.030 0.000 1.064 160 I HN -0.158 nan 8.210 nan 0.000 0.414 161 R N 0.430 120.906 120.500 -0.040 0.000 2.115 161 R HA -0.098 4.246 4.340 0.006 0.000 0.230 161 R C 2.249 178.529 176.300 -0.034 0.000 1.111 161 R CA 1.066 57.151 56.100 -0.024 0.000 0.976 161 R CB -0.148 30.139 30.300 -0.021 0.000 0.870 161 R HN 0.283 nan 8.270 nan 0.000 0.445 162 I N -0.021 120.498 120.570 -0.084 0.000 2.252 162 I HA -0.249 3.924 4.170 0.006 0.000 0.245 162 I C 2.091 178.192 176.117 -0.026 0.000 1.102 162 I CA 1.309 62.559 61.300 -0.084 0.000 1.385 162 I CB -0.765 37.126 38.000 -0.181 0.000 1.064 162 I HN 0.058 nan 8.210 nan 0.000 0.414 163 F N 1.174 121.057 119.950 -0.113 0.000 2.146 163 F HA -0.184 4.346 4.527 0.005 0.000 0.298 163 F C 2.583 178.356 175.800 -0.045 0.000 1.096 163 F CA 1.335 59.289 58.000 -0.076 0.000 1.275 163 F CB -0.106 38.847 39.000 -0.077 0.000 1.008 163 F HN -0.066 nan 8.300 nan 0.000 0.480 164 M N -0.729 118.899 119.600 0.048 0.000 2.213 164 M HA -0.157 4.327 4.480 0.006 0.000 0.263 164 M C 2.251 178.513 176.300 -0.063 0.000 1.062 164 M CA 1.181 56.484 55.300 0.005 0.000 1.105 164 M CB -1.446 31.180 32.600 0.042 0.000 1.385 164 M HN 0.284 nan 8.290 nan 0.000 0.417 165 L N 0.611 121.791 121.223 -0.072 0.000 2.027 165 L HA -0.145 4.199 4.340 0.006 0.000 0.206 165 L C 2.267 179.065 176.870 -0.121 0.000 1.074 165 L CA 1.447 56.243 54.840 -0.074 0.000 0.745 165 L CB -0.931 41.095 42.059 -0.056 0.000 0.898 165 L HN 0.217 nan 8.230 nan 0.000 0.433 166 L N 0.015 121.120 121.223 -0.196 0.000 2.083 166 L HA -0.065 4.279 4.340 0.006 0.000 0.209 166 L C 2.285 178.987 176.870 -0.280 0.000 1.083 166 L CA 2.111 56.799 54.840 -0.253 0.000 0.752 166 L CB -1.045 40.789 42.059 -0.376 0.000 0.899 166 L HN 0.288 nan 8.230 nan 0.000 0.433 167 A N -0.986 121.627 122.820 -0.344 0.000 2.208 167 A HA 0.356 4.679 4.320 0.006 0.000 0.209 167 A C 1.633 179.152 177.584 -0.109 0.000 1.161 167 A CA 0.574 52.463 52.037 -0.247 0.000 0.782 167 A CB -1.010 17.838 19.000 -0.253 0.000 0.816 167 A HN 0.867 nan 8.150 nan 0.000 0.477 168 G N -0.611 108.134 108.800 -0.091 0.000 2.295 168 G HA2 -0.215 3.749 3.960 0.006 0.000 0.287 168 G HA3 -0.215 3.749 3.960 0.006 0.000 0.287 168 G C -0.125 174.768 174.900 -0.011 0.000 1.055 168 G CA 0.601 45.674 45.100 -0.046 0.000 0.922 168 G HN 0.479 nan 8.290 nan 0.000 0.503 169 L N 0.415 121.645 121.223 0.011 0.000 2.334 169 L HA 0.570 4.914 4.340 0.006 0.000 0.273 169 L C -1.707 175.201 176.870 0.062 0.000 1.013 169 L CA -2.523 52.358 54.840 0.069 0.000 0.816 169 L CB 2.001 44.145 42.059 0.143 0.000 1.278 169 L HN -0.044 nan 8.230 nan 0.000 0.431 170 P HA 0.129 nan 4.420 nan 0.000 0.275 170 P C -0.196 177.141 177.300 0.062 0.000 1.227 170 P CA -0.295 62.840 63.100 0.058 0.000 0.781 170 P CB 0.903 32.638 31.700 0.057 0.000 0.906 171 E N 1.024 121.249 120.200 0.041 0.000 2.268 171 E HA -0.176 4.178 4.350 0.006 0.000 0.195 171 E C 1.049 177.672 176.600 0.039 0.000 0.995 171 E CA 1.008 57.430 56.400 0.036 0.000 0.836 171 E CB -0.032 29.682 29.700 0.023 0.000 0.763 171 E HN 0.551 nan 8.360 nan 0.000 0.491 172 E N 0.747 120.973 120.200 0.042 0.000 2.338 172 E HA -0.142 4.211 4.350 0.006 0.000 0.197 172 E C 0.912 177.546 176.600 0.057 0.000 1.007 172 E CA 0.764 57.190 56.400 0.042 0.000 0.849 172 E CB 0.093 29.814 29.700 0.036 0.000 0.774 172 E HN 0.167 nan 8.360 nan 0.000 0.506 173 D N -0.464 119.983 120.400 0.078 0.000 2.349 173 D HA 0.047 4.691 4.640 0.006 0.000 0.215 173 D C 1.488 177.818 176.300 0.051 0.000 1.016 173 D CA 0.181 54.237 54.000 0.095 0.000 0.870 173 D CB 0.099 41.002 40.800 0.171 0.000 0.917 173 D HN 0.225 nan 8.370 nan 0.000 0.524 174 I N 1.374 121.967 120.570 0.039 0.000 2.179 174 I HA -0.190 3.983 4.170 0.006 0.000 0.242 174 I C -0.608 175.521 176.117 0.020 0.000 1.088 174 I CA 1.134 62.444 61.300 0.017 0.000 1.357 174 I CB -1.079 36.930 38.000 0.016 0.000 1.051 174 I HN -0.005 nan 8.210 nan 0.000 0.409 175 P HA -0.201 nan 4.420 nan 0.000 0.215 175 P C 1.421 178.772 177.300 0.084 0.000 1.153 175 P CA 1.587 64.719 63.100 0.053 0.000 0.853 175 P CB -0.062 31.666 31.700 0.048 0.000 0.788 176 H N -0.370 118.694 119.070 -0.011 0.000 2.293 176 H HA -0.042 4.517 4.556 0.006 0.000 0.300 176 H C 1.808 177.122 175.328 -0.023 0.000 1.082 176 H CA 1.541 57.582 56.048 -0.010 0.000 1.308 176 H CB -0.992 28.744 29.762 -0.044 0.000 1.375 176 H HN -0.055 nan 8.280 nan 0.000 0.495 177 L N -0.141 120.977 121.223 -0.175 0.000 2.056 177 L HA -0.123 4.220 4.340 0.006 0.000 0.207 177 L C 2.516 179.280 176.870 -0.177 0.000 1.078 177 L CA 1.508 56.184 54.840 -0.272 0.000 0.749 177 L CB -0.399 41.506 42.059 -0.257 0.000 0.901 177 L HN 0.202 nan 8.230 nan 0.000 0.433 178 K N -0.005 120.341 120.400 -0.090 0.000 2.097 178 K HA -0.250 4.073 4.320 0.006 0.000 0.206 178 K C 2.116 178.682 176.600 -0.055 0.000 1.049 178 K CA 1.517 57.767 56.287 -0.061 0.000 0.933 178 K CB -0.599 31.889 32.500 -0.021 0.000 0.717 178 K HN 0.220 nan 8.250 nan 0.000 0.442 179 Y N 0.810 121.032 120.300 -0.130 0.000 2.128 179 Y HA -0.173 4.381 4.550 0.005 0.000 0.284 179 Y C 1.589 177.401 175.900 -0.146 0.000 1.154 179 Y CA 1.949 59.978 58.100 -0.119 0.000 1.149 179 Y CB -0.217 38.176 38.460 -0.112 0.000 0.976 179 Y HN 0.019 nan 8.280 nan 0.000 0.505 180 L N -0.436 120.621 121.223 -0.277 0.000 2.017 180 L HA -0.229 4.114 4.340 0.006 0.000 0.208 180 L C 2.656 179.357 176.870 -0.281 0.000 1.073 180 L CA 2.026 56.665 54.840 -0.334 0.000 0.745 180 L CB -1.390 40.489 42.059 -0.301 0.000 0.894 180 L HN 0.384 nan 8.230 nan 0.000 0.432 181 T N -3.578 110.853 114.554 -0.205 0.000 2.720 181 T HA -0.209 4.144 4.350 0.006 0.000 0.268 181 T C 1.503 176.147 174.700 -0.094 0.000 1.037 181 T CA 1.520 63.546 62.100 -0.124 0.000 1.144 181 T CB -0.448 68.355 68.868 -0.108 0.000 0.864 181 T HN 0.186 nan 8.240 nan 0.000 0.444 182 D N 1.060 121.372 120.400 -0.146 0.000 2.178 182 D HA -0.063 4.581 4.640 0.006 0.000 0.201 182 D C 2.423 178.639 176.300 -0.141 0.000 0.980 182 D CA 0.818 54.746 54.000 -0.120 0.000 0.842 182 D CB -0.257 40.460 40.800 -0.137 0.000 0.948 182 D HN 0.362 nan 8.370 nan 0.000 0.472 183 Q N -0.487 119.149 119.800 -0.273 0.000 2.230 183 Q HA 0.065 4.408 4.340 0.006 0.000 0.202 183 Q C 2.143 178.118 176.000 -0.042 0.000 0.963 183 Q CA 0.543 56.208 55.803 -0.229 0.000 0.866 183 Q CB -0.220 28.294 28.738 -0.373 0.000 0.931 183 Q HN 0.444 nan 8.270 nan 0.000 0.452 184 M N -0.254 119.357 119.600 0.017 0.000 2.419 184 M HA -0.059 4.424 4.480 0.006 0.000 0.264 184 M C 1.683 178.243 176.300 0.433 0.000 1.082 184 M CA 1.657 57.132 55.300 0.293 0.000 1.119 184 M CB -0.031 32.719 32.600 0.251 0.000 1.398 184 M HN 0.244 nan 8.290 nan 0.000 0.453 185 T N -2.797 111.900 114.554 0.238 0.000 2.999 185 T HA 0.203 4.556 4.350 0.006 0.000 0.247 185 T C 1.050 175.880 174.700 0.215 0.000 1.012 185 T CA -0.213 62.007 62.100 0.199 0.000 1.048 185 T CB 0.228 69.175 68.868 0.131 0.000 1.020 185 T HN 0.233 nan 8.240 nan 0.000 0.478 186 R N 2.329 122.923 120.500 0.156 0.000 2.653 186 R HA 0.338 4.681 4.340 0.006 0.000 0.269 186 R C -2.971 173.366 176.300 0.062 0.000 1.603 186 R CA -1.669 54.531 56.100 0.167 0.000 1.671 186 R CB 1.283 31.657 30.300 0.124 0.000 1.300 186 R HN 0.352 nan 8.270 nan 0.000 0.668 187 P HA -0.022 nan 4.420 nan 0.000 0.268 187 P C -0.303 176.967 177.300 -0.050 0.000 1.205 187 P CA 0.174 63.236 63.100 -0.062 0.000 0.771 187 P CB 0.874 32.509 31.700 -0.109 0.000 0.858 188 D N 0.987 121.366 120.400 -0.035 0.000 2.349 188 D HA 0.131 4.774 4.640 0.006 0.000 0.214 188 D C 1.377 177.677 176.300 -0.000 0.000 1.063 188 D CA 0.433 54.433 54.000 -0.001 0.000 0.847 188 D CB -0.149 40.671 40.800 0.033 0.000 0.933 188 D HN 0.593 nan 8.370 nan 0.000 0.513 189 G N 0.204 108.995 108.800 -0.015 0.000 2.307 189 G HA2 -0.339 3.625 3.960 0.006 0.000 0.210 189 G HA3 -0.339 3.625 3.960 0.006 0.000 0.210 189 G C 1.342 176.251 174.900 0.014 0.000 1.005 189 G CA 0.516 45.610 45.100 -0.009 0.000 0.634 189 G HN 0.551 nan 8.290 nan 0.000 0.496 190 S N -0.568 115.157 115.700 0.043 0.000 2.419 190 S HA 0.370 4.844 4.470 0.006 0.000 0.233 190 S C 0.981 175.620 174.600 0.065 0.000 1.016 190 S CA 1.524 59.767 58.200 0.072 0.000 0.974 190 S CB 0.179 63.465 63.200 0.143 0.000 0.786 190 S HN 0.591 nan 8.310 nan 0.000 0.492 191 M N 2.123 121.746 119.600 0.038 0.000 2.326 191 M HA 0.299 4.783 4.480 0.006 0.000 0.292 191 M C -0.518 175.779 176.300 -0.004 0.000 1.081 191 M CA -0.460 54.851 55.300 0.019 0.000 0.919 191 M CB 2.495 35.101 32.600 0.010 0.000 1.634 191 M HN 0.309 nan 8.290 nan 0.000 0.451 192 T N -0.248 114.311 114.554 0.008 0.000 2.813 192 T HA 0.160 4.514 4.350 0.006 0.000 0.297 192 T C 0.808 175.535 174.700 0.044 0.000 1.036 192 T CA -0.340 61.782 62.100 0.037 0.000 1.044 192 T CB 0.565 69.464 68.868 0.051 0.000 0.993 192 T HN 0.590 nan 8.240 nan 0.000 0.535 193 F N 1.526 121.469 119.950 -0.012 0.000 2.126 193 F HA 0.007 4.538 4.527 0.005 0.000 0.299 193 F C 2.517 178.286 175.800 -0.052 0.000 1.096 193 F CA 1.828 59.830 58.000 0.003 0.000 1.255 193 F CB -0.946 38.100 39.000 0.077 0.000 0.997 193 F HN 0.725 nan 8.300 nan 0.000 0.479 194 A N -0.189 122.680 122.820 0.081 0.000 1.930 194 A HA -0.159 4.165 4.320 0.006 0.000 0.217 194 A C 2.088 179.583 177.584 -0.149 0.000 1.175 194 A CA 1.721 53.736 52.037 -0.037 0.000 0.627 194 A CB -0.811 18.230 19.000 0.068 0.000 0.815 194 A HN 0.555 nan 8.150 nan 0.000 0.443 195 E N -0.220 119.922 120.200 -0.097 0.000 2.047 195 E HA -0.080 4.273 4.350 0.006 0.000 0.191 195 E C 2.351 178.865 176.600 -0.144 0.000 0.987 195 E CA 1.022 57.373 56.400 -0.083 0.000 0.799 195 E CB -0.288 29.395 29.700 -0.028 0.000 0.752 195 E HN 0.602 nan 8.360 nan 0.000 0.449 196 A N 1.552 124.243 122.820 -0.215 0.000 1.883 196 A HA -0.270 4.053 4.320 0.006 0.000 0.217 196 A C 2.059 179.424 177.584 -0.365 0.000 1.186 196 A CA 1.775 53.650 52.037 -0.269 0.000 0.624 196 A CB -0.445 18.365 19.000 -0.317 0.000 0.822 196 A HN 0.076 nan 8.150 nan 0.000 0.444 197 K N -0.722 119.328 120.400 -0.583 0.000 2.032 197 K HA -0.186 4.137 4.320 0.006 0.000 0.209 197 K C 1.805 178.030 176.600 -0.624 0.000 1.048 197 K CA 1.587 57.442 56.287 -0.720 0.000 0.927 197 K CB -0.123 31.800 32.500 -0.963 0.000 0.712 197 K HN 0.359 nan 8.250 nan 0.000 0.441 198 E N 0.074 120.061 120.200 -0.356 0.000 2.204 198 E HA -0.113 4.240 4.350 0.006 0.000 0.194 198 E C 1.770 178.356 176.600 -0.024 0.000 0.989 198 E CA 0.911 57.232 56.400 -0.131 0.000 0.824 198 E CB -0.049 29.632 29.700 -0.031 0.000 0.756 198 E HN 0.413 nan 8.360 nan 0.000 0.477 199 A N 1.266 124.056 122.820 -0.049 0.000 1.930 199 A HA -0.084 4.240 4.320 0.006 0.000 0.217 199 A C 2.223 179.868 177.584 0.103 0.000 1.175 199 A CA 0.686 52.756 52.037 0.055 0.000 0.627 199 A CB -0.504 18.524 19.000 0.046 0.000 0.815 199 A HN 0.236 nan 8.150 nan 0.000 0.443 200 L N -1.411 119.803 121.223 -0.016 0.000 2.027 200 L HA -0.162 4.182 4.340 0.006 0.000 0.206 200 L C 2.485 179.508 176.870 0.256 0.000 1.074 200 L CA 1.805 56.675 54.840 0.051 0.000 0.745 200 L CB -0.587 41.424 42.059 -0.080 0.000 0.898 200 L HN 0.475 nan 8.230 nan 0.000 0.433 201 Y N 0.332 120.699 120.300 0.111 0.000 2.165 201 Y HA -0.307 4.247 4.550 0.006 0.000 0.286 201 Y C 2.498 178.458 175.900 0.101 0.000 1.155 201 Y CA 1.433 59.593 58.100 0.099 0.000 1.164 201 Y CB -1.068 37.423 38.460 0.051 0.000 0.978 201 Y HN 0.378 nan 8.280 nan 0.000 0.513 202 D N -1.110 119.453 120.400 0.272 0.000 2.123 202 D HA -0.264 4.379 4.640 0.006 0.000 0.196 202 D C 2.176 178.587 176.300 0.185 0.000 0.992 202 D CA 1.250 55.360 54.000 0.184 0.000 0.833 202 D CB -0.468 40.425 40.800 0.156 0.000 0.954 202 D HN 0.333 nan 8.370 nan 0.000 0.455 203 Y N 0.593 120.969 120.300 0.126 0.000 2.128 203 Y HA -0.158 4.395 4.550 0.006 0.000 0.284 203 Y C 2.013 177.969 175.900 0.093 0.000 1.154 203 Y CA 1.651 59.819 58.100 0.113 0.000 1.149 203 Y CB -0.309 38.246 38.460 0.158 0.000 0.976 203 Y HN 0.037 nan 8.280 nan 0.000 0.505 204 L N -0.738 120.601 121.223 0.194 0.000 2.109 204 L HA -0.167 4.177 4.340 0.006 0.000 0.207 204 L C 2.376 179.243 176.870 -0.005 0.000 1.086 204 L CA 0.954 55.845 54.840 0.084 0.000 0.760 204 L CB -0.485 41.698 42.059 0.207 0.000 0.910 204 L HN 0.270 nan 8.230 nan 0.000 0.437 205 I N 0.367 120.949 120.570 0.020 0.000 2.118 205 I HA -0.260 3.913 4.170 0.006 0.000 0.241 205 I C -0.255 175.839 176.117 -0.038 0.000 1.070 205 I CA 1.827 63.121 61.300 -0.010 0.000 1.327 205 I CB -1.412 36.591 38.000 0.006 0.000 1.034 205 I HN 0.241 nan 8.210 nan 0.000 0.405 206 P HA -0.131 nan 4.420 nan 0.000 0.217 206 P C 1.884 179.135 177.300 -0.081 0.000 1.150 206 P CA 1.675 64.735 63.100 -0.067 0.000 0.832 206 P CB -0.106 31.547 31.700 -0.078 0.000 0.787 207 I N -0.727 119.772 120.570 -0.118 0.000 2.226 207 I HA -0.205 3.968 4.170 0.006 0.000 0.245 207 I C 2.603 178.683 176.117 -0.062 0.000 1.100 207 I CA 1.296 62.531 61.300 -0.109 0.000 1.374 207 I CB -0.566 37.336 38.000 -0.163 0.000 1.057 207 I HN -0.183 nan 8.210 nan 0.000 0.413 208 I N 0.469 121.012 120.570 -0.046 0.000 2.252 208 I HA -0.265 3.908 4.170 0.006 0.000 0.245 208 I C 2.609 178.710 176.117 -0.028 0.000 1.102 208 I CA 1.222 62.505 61.300 -0.028 0.000 1.385 208 I CB -0.200 37.788 38.000 -0.020 0.000 1.064 208 I HN 0.222 nan 8.210 nan 0.000 0.414 209 E N 0.813 120.994 120.200 -0.032 0.000 2.077 209 E HA -0.276 4.077 4.350 0.006 0.000 0.193 209 E C 2.154 178.737 176.600 -0.027 0.000 0.989 209 E CA 1.426 57.810 56.400 -0.027 0.000 0.800 209 E CB -0.228 29.455 29.700 -0.027 0.000 0.746 209 E HN 0.276 nan 8.360 nan 0.000 0.452 210 Q N 0.393 120.173 119.800 -0.034 0.000 2.096 210 Q HA -0.144 4.199 4.340 0.006 0.000 0.204 210 Q C 1.954 177.938 176.000 -0.027 0.000 0.982 210 Q CA 1.608 57.392 55.803 -0.032 0.000 0.850 210 Q CB -0.048 28.666 28.738 -0.040 0.000 0.901 210 Q HN 0.286 nan 8.270 nan 0.000 0.422 211 R N -0.726 119.757 120.500 -0.028 0.000 2.276 211 R HA 0.100 4.443 4.340 0.006 0.000 0.196 211 R C 2.224 178.513 176.300 -0.019 0.000 0.961 211 R CA 0.141 56.227 56.100 -0.024 0.000 1.024 211 R CB 0.178 30.463 30.300 -0.025 0.000 0.940 211 R HN 0.132 nan 8.270 nan 0.000 0.480 212 R N 0.059 120.549 120.500 -0.018 0.000 2.119 212 R HA -0.013 4.330 4.340 0.006 0.000 0.222 212 R C 1.960 178.252 176.300 -0.014 0.000 1.088 212 R CA 0.778 56.870 56.100 -0.014 0.000 0.984 212 R CB 0.148 30.440 30.300 -0.013 0.000 0.884 212 R HN 0.103 nan 8.270 nan 0.000 0.447 213 Q N 0.385 120.176 119.800 -0.016 0.000 2.137 213 Q HA 0.016 4.359 4.340 0.006 0.000 0.198 213 Q C 0.421 176.413 176.000 -0.014 0.000 0.960 213 Q CA 1.153 56.947 55.803 -0.014 0.000 0.847 213 Q CB 0.363 29.092 28.738 -0.016 0.000 0.915 213 Q HN 0.064 nan 8.270 nan 0.000 0.448 214 K N 1.014 121.405 120.400 -0.016 0.000 2.753 214 K HA 0.297 4.620 4.320 0.006 0.000 0.185 214 K C -2.635 173.955 176.600 -0.017 0.000 1.071 214 K CA -1.758 54.519 56.287 -0.016 0.000 0.999 214 K CB 1.507 33.996 32.500 -0.017 0.000 1.244 214 K HN -0.093 nan 8.250 nan 0.000 0.594 215 P HA 0.091 nan 4.420 nan 0.000 0.271 215 P C -0.116 177.174 177.300 -0.017 0.000 1.216 215 P CA -0.111 62.980 63.100 -0.016 0.000 0.771 215 P CB 1.433 33.125 31.700 -0.014 0.000 0.864 216 G N 0.603 109.391 108.800 -0.020 0.000 3.262 216 G HA2 0.452 4.415 3.960 0.006 0.000 0.229 216 G HA3 0.452 4.415 3.960 0.006 0.000 0.229 216 G C 0.468 175.354 174.900 -0.023 0.000 1.280 216 G CA -0.230 44.857 45.100 -0.021 0.000 0.951 216 G HN 0.384 nan 8.290 nan 0.000 0.589 217 T N -1.326 113.212 114.554 -0.027 0.000 3.044 217 T HA 0.153 4.506 4.350 0.006 0.000 0.250 217 T C 0.695 175.371 174.700 -0.039 0.000 1.081 217 T CA 0.657 62.739 62.100 -0.029 0.000 1.040 217 T CB -0.241 68.611 68.868 -0.027 0.000 0.962 217 T HN 0.601 nan 8.240 nan 0.000 0.506 218 D N 1.292 121.666 120.400 -0.045 0.000 2.371 218 D HA 0.311 4.955 4.640 0.006 0.000 0.242 218 D C 1.399 177.659 176.300 -0.067 0.000 1.218 218 D CA -0.039 53.923 54.000 -0.063 0.000 0.945 218 D CB 1.414 42.178 40.800 -0.060 0.000 1.137 218 D HN 0.125 nan 8.370 nan 0.000 0.464 219 A N 1.036 123.796 122.820 -0.100 0.000 1.930 219 A HA -0.096 4.227 4.320 0.006 0.000 0.217 219 A C 2.393 179.946 177.584 -0.051 0.000 1.175 219 A CA 0.830 52.811 52.037 -0.093 0.000 0.627 219 A CB -0.696 18.202 19.000 -0.169 0.000 0.815 219 A HN 0.654 nan 8.150 nan 0.000 0.443 220 I N -0.303 120.240 120.570 -0.045 0.000 2.226 220 I HA -0.219 3.954 4.170 0.006 0.000 0.245 220 I C 2.651 178.760 176.117 -0.013 0.000 1.100 220 I CA 1.362 62.653 61.300 -0.015 0.000 1.374 220 I CB -0.302 37.695 38.000 -0.006 0.000 1.057 220 I HN 0.214 nan 8.210 nan 0.000 0.413 221 S N 0.840 116.526 115.700 -0.022 0.000 2.370 221 S HA -0.134 4.339 4.470 0.006 0.000 0.226 221 S C 1.995 176.587 174.600 -0.013 0.000 1.033 221 S CA 1.159 59.348 58.200 -0.018 0.000 1.011 221 S CB -0.185 63.001 63.200 -0.023 0.000 0.852 221 S HN 0.272 nan 8.310 nan 0.000 0.457 222 I N 1.116 121.676 120.570 -0.016 0.000 2.252 222 I HA -0.072 4.101 4.170 0.006 0.000 0.245 222 I C 2.303 178.421 176.117 0.002 0.000 1.102 222 I CA 0.935 62.228 61.300 -0.010 0.000 1.385 222 I CB -1.544 36.446 38.000 -0.016 0.000 1.064 222 I HN 0.154 nan 8.210 nan 0.000 0.414 223 V N 1.388 121.307 119.914 0.009 0.000 2.270 223 V HA -0.212 3.912 4.120 0.006 0.000 0.245 223 V C 2.792 178.903 176.094 0.028 0.000 1.043 223 V CA 1.856 64.174 62.300 0.029 0.000 1.014 223 V CB -1.084 30.762 31.823 0.039 0.000 0.645 223 V HN 0.448 nan 8.190 nan 0.000 0.447 224 A N -0.093 122.736 122.820 0.016 0.000 2.019 224 A HA -0.159 4.164 4.320 0.006 0.000 0.219 224 A C 1.778 179.366 177.584 0.007 0.000 1.164 224 A CA 1.674 53.717 52.037 0.011 0.000 0.644 224 A CB -0.433 18.568 19.000 0.001 0.000 0.805 224 A HN 0.627 nan 8.150 nan 0.000 0.449 225 N N -0.199 118.502 118.700 0.003 0.000 2.214 225 N HA 0.119 4.862 4.740 0.006 0.000 0.214 225 N C 0.668 176.178 175.510 -0.001 0.000 1.132 225 N CA 0.559 53.608 53.050 -0.001 0.000 0.856 225 N CB 0.629 39.112 38.487 -0.007 0.000 1.020 225 N HN 0.406 nan 8.380 nan 0.000 0.509 226 G N 0.131 108.934 108.800 0.005 0.000 2.557 226 G HA2 0.404 4.367 3.960 0.006 0.000 0.292 226 G HA3 0.404 4.367 3.960 0.006 0.000 0.292 226 G C -0.358 174.536 174.900 -0.009 0.000 1.237 226 G CA -0.209 44.891 45.100 -0.000 0.000 0.978 226 G HN 0.069 nan 8.290 nan 0.000 0.498 227 Q N -1.395 118.390 119.800 -0.025 0.000 2.377 227 Q HA 0.511 4.854 4.340 0.006 0.000 0.271 227 Q C -0.828 175.120 176.000 -0.087 0.000 1.077 227 Q CA -0.902 54.873 55.803 -0.047 0.000 0.820 227 Q CB 2.804 31.516 28.738 -0.043 0.000 1.347 227 Q HN 0.517 nan 8.270 nan 0.000 0.444 228 V N -0.115 119.716 119.914 -0.140 0.000 2.378 228 V HA 0.426 4.550 4.120 0.006 0.000 0.288 228 V C -0.365 175.603 176.094 -0.210 0.000 1.016 228 V CA -1.078 61.066 62.300 -0.260 0.000 0.840 228 V CB 1.252 32.745 31.823 -0.549 0.000 0.994 228 V HN 0.808 nan 8.190 nan 0.000 0.431 229 N N 3.877 122.474 118.700 -0.171 0.000 2.702 229 N HA -0.188 4.556 4.740 0.006 0.000 0.261 229 N C 1.300 176.759 175.510 -0.085 0.000 0.965 229 N CA 1.948 54.929 53.050 -0.114 0.000 0.795 229 N CB -1.130 37.289 38.487 -0.113 0.000 0.909 229 N HN 2.016 nan 8.380 nan 0.000 0.546 230 G N -1.566 107.191 108.800 -0.073 0.000 2.143 230 G HA2 -0.344 3.619 3.960 0.006 0.000 0.249 230 G HA3 -0.344 3.619 3.960 0.006 0.000 0.249 230 G C -0.013 174.861 174.900 -0.045 0.000 0.981 230 G CA 0.580 45.649 45.100 -0.051 0.000 0.665 230 G HN 0.912 nan 8.290 nan 0.000 0.528 231 R N -1.197 119.271 120.500 -0.054 0.000 2.771 231 R HA 0.753 5.096 4.340 0.006 0.000 0.274 231 R C -3.317 172.962 176.300 -0.036 0.000 0.987 231 R CA -2.357 53.719 56.100 -0.038 0.000 0.908 231 R CB 0.650 30.930 30.300 -0.033 0.000 1.213 231 R HN 0.028 nan 8.270 nan 0.000 0.468 232 P HA 0.023 nan 4.420 nan 0.000 0.264 232 P C -0.290 177.012 177.300 0.004 0.000 1.193 232 P CA -0.145 62.949 63.100 -0.009 0.000 0.763 232 P CB 0.459 32.157 31.700 -0.004 0.000 0.810 233 I N 2.877 123.456 120.570 0.016 0.000 2.692 233 I HA 0.020 4.194 4.170 0.006 0.000 0.284 233 I C 0.877 177.024 176.117 0.050 0.000 1.159 233 I CA 0.178 61.514 61.300 0.058 0.000 1.423 233 I CB 0.667 38.716 38.000 0.081 0.000 1.380 233 I HN 0.414 nan 8.210 nan 0.000 0.580 234 T N 2.439 117.031 114.554 0.063 0.000 2.828 234 T HA 0.157 4.510 4.350 0.006 0.000 0.290 234 T C 1.112 175.823 174.700 0.017 0.000 1.019 234 T CA -0.410 61.709 62.100 0.033 0.000 1.031 234 T CB 1.415 70.301 68.868 0.029 0.000 1.001 234 T HN 0.667 nan 8.240 nan 0.000 0.531 235 S N 0.479 116.177 115.700 -0.003 0.000 2.382 235 S HA -0.133 4.340 4.470 0.006 0.000 0.228 235 S C 1.691 176.263 174.600 -0.048 0.000 1.027 235 S CA 1.561 59.748 58.200 -0.021 0.000 0.991 235 S CB -0.641 62.543 63.200 -0.026 0.000 0.823 235 S HN 0.979 nan 8.310 nan 0.000 0.469 236 D N 1.011 121.378 120.400 -0.054 0.000 2.117 236 D HA -0.130 4.513 4.640 0.006 0.000 0.198 236 D C 1.884 178.118 176.300 -0.110 0.000 0.982 236 D CA 1.259 55.198 54.000 -0.101 0.000 0.828 236 D CB -0.113 40.641 40.800 -0.077 0.000 0.967 236 D HN 0.444 nan 8.370 nan 0.000 0.464 237 E N -0.145 120.029 120.200 -0.043 0.000 2.077 237 E HA -0.137 4.216 4.350 0.006 0.000 0.193 237 E C 2.169 178.762 176.600 -0.011 0.000 0.989 237 E CA 0.959 57.344 56.400 -0.025 0.000 0.800 237 E CB -0.186 29.583 29.700 0.116 0.000 0.746 237 E HN 0.398 nan 8.360 nan 0.000 0.452 238 A N 1.783 124.608 122.820 0.009 0.000 1.902 238 A HA -0.242 4.082 4.320 0.006 0.000 0.217 238 A C 2.081 179.659 177.584 -0.009 0.000 1.181 238 A CA 1.660 53.708 52.037 0.018 0.000 0.623 238 A CB -0.400 18.609 19.000 0.015 0.000 0.818 238 A HN 0.089 nan 8.150 nan 0.000 0.443 239 K N -0.303 120.053 120.400 -0.073 0.000 2.057 239 K HA -0.126 4.197 4.320 0.006 0.000 0.206 239 K C 2.113 178.650 176.600 -0.105 0.000 1.050 239 K CA 1.327 57.541 56.287 -0.123 0.000 0.935 239 K CB -0.178 32.158 32.500 -0.274 0.000 0.715 239 K HN 0.435 nan 8.250 nan 0.000 0.439 240 R N 0.117 120.533 120.500 -0.139 0.000 2.148 240 R HA -0.031 4.312 4.340 0.006 0.000 0.223 240 R C 2.332 178.724 176.300 0.152 0.000 1.088 240 R CA 1.410 57.549 56.100 0.066 0.000 0.985 240 R CB -0.173 30.110 30.300 -0.028 0.000 0.880 240 R HN 0.328 nan 8.270 nan 0.000 0.451 241 M N -0.405 119.224 119.600 0.049 0.000 2.248 241 M HA -0.086 4.397 4.480 0.006 0.000 0.265 241 M C 1.812 178.133 176.300 0.034 0.000 1.079 241 M CA 1.444 56.770 55.300 0.043 0.000 1.150 241 M CB 0.067 32.706 32.600 0.066 0.000 1.366 241 M HN 0.153 nan 8.290 nan 0.000 0.433 242 C N 0.851 120.185 119.300 0.057 0.000 2.425 242 C HA -0.027 4.437 4.460 0.006 0.000 0.277 242 C C 2.777 177.798 174.990 0.053 0.000 1.280 242 C CA 1.101 60.162 59.018 0.072 0.000 1.744 242 C CB -1.855 25.936 27.740 0.086 0.000 1.989 242 C HN 0.821 nan 8.230 nan 0.000 0.491 243 G N 0.152 108.994 108.800 0.069 0.000 2.422 243 G HA2 -0.177 3.786 3.960 0.006 0.000 0.218 243 G HA3 -0.177 3.786 3.960 0.006 0.000 0.218 243 G C 1.507 176.037 174.900 -0.617 0.000 1.146 243 G CA 0.843 45.903 45.100 -0.066 0.000 0.769 243 G HN 0.459 nan 8.290 nan 0.000 0.547 244 L N 0.516 121.319 121.223 -0.701 0.000 2.017 244 L HA 0.106 4.450 4.340 0.006 0.000 0.208 244 L C 2.713 179.383 176.870 -0.334 0.000 1.073 244 L CA 1.376 55.779 54.840 -0.728 0.000 0.745 244 L CB -0.554 41.305 42.059 -0.333 0.000 0.894 244 L HN 0.201 nan 8.230 nan 0.000 0.432 245 L N -1.279 119.864 121.223 -0.133 0.000 2.042 245 L HA -0.268 4.075 4.340 0.006 0.000 0.210 245 L C 2.565 179.383 176.870 -0.087 0.000 1.076 245 L CA 1.343 56.193 54.840 0.017 0.000 0.749 245 L CB -0.586 41.605 42.059 0.220 0.000 0.893 245 L HN 0.314 nan 8.230 nan 0.000 0.432 246 L N -1.008 120.200 121.223 -0.026 0.000 2.012 246 L HA -0.238 4.105 4.340 0.006 0.000 0.210 246 L C 2.470 179.181 176.870 -0.265 0.000 1.073 246 L CA 1.197 55.995 54.840 -0.071 0.000 0.748 246 L CB -0.399 41.653 42.059 -0.011 0.000 0.891 246 L HN 0.021 nan 8.230 nan 0.000 0.431 247 V N -0.361 119.391 119.914 -0.271 0.000 2.343 247 V HA -0.224 3.899 4.120 0.006 0.000 0.247 247 V C 2.551 178.515 176.094 -0.217 0.000 1.051 247 V CA 1.948 64.119 62.300 -0.214 0.000 1.036 247 V CB -1.338 30.377 31.823 -0.180 0.000 0.654 247 V HN 0.601 nan 8.190 nan 0.000 0.451 248 G N 0.068 108.713 108.800 -0.258 0.000 2.418 248 G HA2 -0.160 3.804 3.960 0.006 0.000 0.217 248 G HA3 -0.160 3.804 3.960 0.006 0.000 0.217 248 G C 1.593 176.247 174.900 -0.409 0.000 1.158 248 G CA 0.942 45.895 45.100 -0.246 0.000 0.771 248 G HN 0.594 nan 8.290 nan 0.000 0.545 249 G N 0.080 108.388 108.800 -0.820 0.000 2.448 249 G HA2 0.060 4.023 3.960 0.006 0.000 0.218 249 G HA3 0.060 4.023 3.960 0.006 0.000 0.218 249 G C 1.448 176.016 174.900 -0.554 0.000 1.135 249 G CA 0.487 44.862 45.100 -1.207 0.000 0.784 249 G HN 0.343 nan 8.290 nan 0.000 0.543 250 L N -0.436 120.563 121.223 -0.372 0.000 2.590 250 L HA 0.375 4.718 4.340 0.006 0.000 0.227 250 L C 0.687 177.482 176.870 -0.124 0.000 1.099 250 L CA 0.633 55.357 54.840 -0.193 0.000 0.872 250 L CB 0.813 42.782 42.059 -0.150 0.000 1.088 250 L HN 0.043 nan 8.230 nan 0.000 0.479 251 D N -2.202 118.126 120.400 -0.119 0.000 2.712 251 D HA 0.115 4.759 4.640 0.006 0.000 0.300 251 D C 1.041 177.329 176.300 -0.021 0.000 1.521 251 D CA 0.994 54.962 54.000 -0.054 0.000 0.790 251 D CB 0.572 41.348 40.800 -0.039 0.000 1.155 251 D HN 0.258 nan 8.370 nan 0.000 0.456 252 T N -4.407 110.134 114.554 -0.022 0.000 3.464 252 T HA 0.076 4.430 4.350 0.006 0.000 0.222 252 T C 1.770 176.520 174.700 0.083 0.000 0.982 252 T CA 0.623 62.735 62.100 0.020 0.000 1.132 252 T CB -0.363 68.500 68.868 -0.009 0.000 1.226 252 T HN -0.179 nan 8.240 nan 0.000 0.346 253 V N 2.586 122.542 119.914 0.071 0.000 2.392 253 V HA -0.147 3.977 4.120 0.006 0.000 0.249 253 V C 2.905 179.103 176.094 0.174 0.000 1.059 253 V CA 1.767 64.159 62.300 0.153 0.000 1.051 253 V CB -1.016 30.867 31.823 0.100 0.000 0.658 253 V HN 0.436 nan 8.190 nan 0.000 0.455 254 V N 0.880 120.842 119.914 0.079 0.000 2.250 254 V HA -0.334 3.789 4.120 0.006 0.000 0.250 254 V C 2.313 178.441 176.094 0.057 0.000 1.060 254 V CA 2.548 64.879 62.300 0.053 0.000 1.030 254 V CB -0.790 31.030 31.823 -0.005 0.000 0.643 254 V HN 0.629 nan 8.190 nan 0.000 0.445 255 N N -0.930 117.805 118.700 0.058 0.000 2.250 255 N HA -0.099 4.644 4.740 0.006 0.000 0.181 255 N C 1.773 177.301 175.510 0.030 0.000 1.017 255 N CA 1.427 54.471 53.050 -0.011 0.000 0.866 255 N CB -0.303 38.213 38.487 0.050 0.000 0.985 255 N HN 0.556 nan 8.380 nan 0.000 0.429 256 F N 2.172 122.188 119.950 0.110 0.000 2.234 256 F HA -0.007 4.524 4.527 0.006 0.000 0.299 256 F C 2.093 177.980 175.800 0.146 0.000 1.087 256 F CA 0.774 58.901 58.000 0.212 0.000 1.340 256 F CB -0.120 38.959 39.000 0.131 0.000 1.031 256 F HN -0.094 nan 8.300 nan 0.000 0.500 257 L N -0.727 120.575 121.223 0.131 0.000 2.083 257 L HA -0.240 4.104 4.340 0.006 0.000 0.209 257 L C 2.503 179.352 176.870 -0.035 0.000 1.083 257 L CA 1.392 56.295 54.840 0.105 0.000 0.752 257 L CB -0.845 41.427 42.059 0.355 0.000 0.899 257 L HN 0.082 nan 8.230 nan 0.000 0.433 258 S N -0.617 115.042 115.700 -0.068 0.000 2.387 258 S HA -0.077 4.397 4.470 0.006 0.000 0.226 258 S C 1.740 176.091 174.600 -0.414 0.000 1.026 258 S CA 1.019 59.118 58.200 -0.167 0.000 0.972 258 S CB -0.243 62.844 63.200 -0.188 0.000 0.814 258 S HN 0.223 nan 8.310 nan 0.000 0.477 259 F N 2.156 121.856 119.950 -0.416 0.000 2.134 259 F HA -0.072 4.458 4.527 0.005 0.000 0.299 259 F C 2.756 177.995 175.800 -0.936 0.000 1.097 259 F CA 0.853 58.451 58.000 -0.671 0.000 1.264 259 F CB -0.996 37.590 39.000 -0.691 0.000 1.001 259 F HN 0.093 nan 8.300 nan 0.000 0.479 260 S N -0.399 114.891 115.700 -0.682 0.000 2.368 260 S HA -0.156 4.318 4.470 0.006 0.000 0.224 260 S C 2.109 176.508 174.600 -0.335 0.000 1.029 260 S CA 1.092 58.964 58.200 -0.547 0.000 0.988 260 S CB -0.233 62.665 63.200 -0.504 0.000 0.838 260 S HN 0.188 nan 8.310 nan 0.000 0.462 261 M N 1.217 120.542 119.600 -0.458 0.000 2.254 261 M HA 0.003 4.487 4.480 0.006 0.000 0.265 261 M C 2.185 178.266 176.300 -0.364 0.000 1.066 261 M CA 1.082 56.037 55.300 -0.575 0.000 1.123 261 M CB -1.113 30.696 32.600 -1.318 0.000 1.388 261 M HN 0.446 nan 8.290 nan 0.000 0.425 262 E N -0.080 119.931 120.200 -0.316 0.000 2.051 262 E HA -0.234 4.119 4.350 0.006 0.000 0.192 262 E C 2.035 178.569 176.600 -0.109 0.000 0.991 262 E CA 1.199 57.498 56.400 -0.167 0.000 0.799 262 E CB -0.260 29.384 29.700 -0.093 0.000 0.748 262 E HN 0.384 nan 8.360 nan 0.000 0.449 263 F N 1.382 121.154 119.950 -0.298 0.000 2.069 263 F HA -0.224 4.308 4.527 0.007 0.000 0.298 263 F C 2.043 177.765 175.800 -0.130 0.000 1.113 263 F CA 1.622 59.501 58.000 -0.201 0.000 1.214 263 F CB -0.165 38.680 39.000 -0.258 0.000 0.978 263 F HN 0.010 nan 8.300 nan 0.000 0.474 264 L N 0.026 121.135 121.223 -0.191 0.000 2.083 264 L HA -0.190 4.154 4.340 0.006 0.000 0.209 264 L C 2.789 179.424 176.870 -0.391 0.000 1.083 264 L CA 1.006 55.697 54.840 -0.249 0.000 0.752 264 L CB -1.113 40.974 42.059 0.047 0.000 0.899 264 L HN 0.300 nan 8.230 nan 0.000 0.433 265 A N -0.016 122.668 122.820 -0.227 0.000 2.019 265 A HA -0.189 4.134 4.320 0.006 0.000 0.219 265 A C 2.198 179.623 177.584 -0.266 0.000 1.164 265 A CA 1.483 53.367 52.037 -0.256 0.000 0.644 265 A CB -0.237 18.794 19.000 0.052 0.000 0.805 265 A HN 0.353 nan 8.150 nan 0.000 0.449 266 K N -0.936 119.301 120.400 -0.271 0.000 2.393 266 K HA 0.138 4.461 4.320 0.006 0.000 0.193 266 K C 0.186 176.609 176.600 -0.295 0.000 1.026 266 K CA 0.432 56.582 56.287 -0.228 0.000 1.064 266 K CB 0.348 32.755 32.500 -0.155 0.000 0.833 266 K HN 0.228 nan 8.250 nan 0.000 0.521 267 S N 1.216 116.658 115.700 -0.431 0.000 2.395 267 S HA 0.262 4.736 4.470 0.006 0.000 0.207 267 S C -2.337 172.128 174.600 -0.224 0.000 1.454 267 S CA -1.751 56.234 58.200 -0.358 0.000 1.211 267 S CB 0.751 63.540 63.200 -0.686 0.000 1.093 267 S HN -0.119 nan 8.310 nan 0.000 0.472 268 P HA -0.083 nan 4.420 nan 0.000 0.216 268 P C 1.064 178.314 177.300 -0.084 0.000 1.150 268 P CA 1.049 64.064 63.100 -0.141 0.000 0.837 268 P CB 0.222 31.857 31.700 -0.109 0.000 0.786 269 E N -1.500 118.657 120.200 -0.070 0.000 2.150 269 E HA -0.198 4.156 4.350 0.006 0.000 0.193 269 E C 1.859 178.380 176.600 -0.131 0.000 0.985 269 E CA 0.962 57.301 56.400 -0.101 0.000 0.814 269 E CB -0.463 29.152 29.700 -0.141 0.000 0.752 269 E HN 0.473 nan 8.360 nan 0.000 0.466 270 H N 0.092 119.114 119.070 -0.080 0.000 2.395 270 H HA 0.050 4.609 4.556 0.005 0.000 0.299 270 H C 2.059 177.480 175.328 0.154 0.000 1.070 270 H CA 1.015 57.072 56.048 0.014 0.000 1.356 270 H CB 0.149 29.890 29.762 -0.034 0.000 1.401 270 H HN 0.000 nan 8.280 nan 0.000 0.524 271 R N 0.390 120.965 120.500 0.126 0.000 2.073 271 R HA -0.180 4.163 4.340 0.006 0.000 0.234 271 R C 2.285 178.639 176.300 0.090 0.000 1.134 271 R CA 1.520 57.674 56.100 0.090 0.000 0.952 271 R CB -0.266 29.998 30.300 -0.061 0.000 0.850 271 R HN 0.455 nan 8.270 nan 0.000 0.433 272 Q N 1.297 121.121 119.800 0.041 0.000 2.096 272 Q HA -0.246 4.097 4.340 0.006 0.000 0.204 272 Q C 2.010 178.047 176.000 0.062 0.000 0.982 272 Q CA 1.824 57.647 55.803 0.033 0.000 0.850 272 Q CB -0.011 28.727 28.738 -0.001 0.000 0.901 272 Q HN 0.386 nan 8.270 nan 0.000 0.422 273 E N -0.053 120.198 120.200 0.085 0.000 2.097 273 E HA -0.207 4.147 4.350 0.006 0.000 0.196 273 E C 1.996 178.688 176.600 0.153 0.000 1.000 273 E CA 1.372 57.847 56.400 0.126 0.000 0.804 273 E CB -0.077 29.730 29.700 0.178 0.000 0.740 273 E HN 0.472 nan 8.360 nan 0.000 0.454 274 L N 0.118 121.450 121.223 0.182 0.000 2.209 274 L HA -0.041 4.303 4.340 0.006 0.000 0.207 274 L C 2.409 179.330 176.870 0.086 0.000 1.094 274 L CA 0.321 55.235 54.840 0.124 0.000 0.790 274 L CB -0.191 41.943 42.059 0.125 0.000 0.932 274 L HN 0.201 nan 8.230 nan 0.000 0.447 275 I N -0.265 120.357 120.570 0.086 0.000 2.252 275 I HA -0.289 3.884 4.170 0.006 0.000 0.245 275 I C 2.610 178.756 176.117 0.048 0.000 1.102 275 I CA 1.396 62.733 61.300 0.062 0.000 1.385 275 I CB -0.161 37.873 38.000 0.056 0.000 1.064 275 I HN 0.305 nan 8.210 nan 0.000 0.414 276 Q N 0.354 120.184 119.800 0.050 0.000 2.123 276 Q HA -0.003 4.340 4.340 0.006 0.000 0.199 276 Q C 0.584 176.608 176.000 0.040 0.000 0.966 276 Q CA 0.923 56.749 55.803 0.040 0.000 0.845 276 Q CB 0.209 28.969 28.738 0.037 0.000 0.907 276 Q HN 0.389 nan 8.270 nan 0.000 0.439 277 R N 0.669 121.199 120.500 0.050 0.000 2.651 277 R HA 0.187 4.531 4.340 0.006 0.000 0.282 277 R C -2.207 174.118 176.300 0.042 0.000 1.565 277 R CA -1.314 54.814 56.100 0.046 0.000 1.661 277 R CB 1.000 31.332 30.300 0.053 0.000 1.189 277 R HN 0.085 nan 8.270 nan 0.000 0.621 278 P HA -0.208 nan 4.420 nan 0.000 0.222 278 P C 1.086 178.398 177.300 0.021 0.000 1.147 278 P CA 1.154 64.272 63.100 0.030 0.000 0.790 278 P CB 0.312 32.029 31.700 0.029 0.000 0.780 279 E N 1.032 121.245 120.200 0.022 0.000 2.338 279 E HA -0.171 4.182 4.350 0.006 0.000 0.197 279 E C 1.557 178.165 176.600 0.013 0.000 1.007 279 E CA 0.782 57.193 56.400 0.019 0.000 0.849 279 E CB -0.654 29.058 29.700 0.020 0.000 0.774 279 E HN 0.284 nan 8.360 nan 0.000 0.506 280 R N 0.247 120.754 120.500 0.011 0.000 2.313 280 R HA 0.214 4.557 4.340 0.006 0.000 0.199 280 R C 2.212 178.473 176.300 -0.065 0.000 0.958 280 R CA 0.114 56.211 56.100 -0.005 0.000 1.047 280 R CB -0.176 30.138 30.300 0.023 0.000 0.955 280 R HN 0.237 nan 8.270 nan 0.000 0.481 281 I N 1.392 121.932 120.570 -0.050 0.000 2.226 281 I HA -0.199 3.974 4.170 0.006 0.000 0.245 281 I C -0.831 175.249 176.117 -0.060 0.000 1.100 281 I CA 1.317 62.572 61.300 -0.075 0.000 1.374 281 I CB -0.810 37.180 38.000 -0.016 0.000 1.057 281 I HN 0.047 nan 8.210 nan 0.000 0.413 282 P HA -0.176 nan 4.420 nan 0.000 0.216 282 P C 1.415 178.718 177.300 0.004 0.000 1.150 282 P CA 1.753 64.860 63.100 0.011 0.000 0.837 282 P CB -0.014 31.699 31.700 0.023 0.000 0.786 283 A N -0.127 122.683 122.820 -0.017 0.000 1.930 283 A HA -0.036 4.287 4.320 0.006 0.000 0.217 283 A C 2.305 179.859 177.584 -0.050 0.000 1.175 283 A CA 1.855 53.891 52.037 -0.002 0.000 0.627 283 A CB -1.536 17.476 19.000 0.020 0.000 0.815 283 A HN 0.184 nan 8.150 nan 0.000 0.443 284 A N -0.892 121.782 122.820 -0.243 0.000 1.930 284 A HA -0.189 4.135 4.320 0.006 0.000 0.217 284 A C 2.381 179.849 177.584 -0.193 0.000 1.175 284 A CA 1.626 53.300 52.037 -0.606 0.000 0.627 284 A CB -1.454 16.744 19.000 -1.338 0.000 0.815 284 A HN 0.897 nan 8.150 nan 0.000 0.443 285 C N -0.471 118.794 119.300 -0.057 0.000 2.413 285 C HA -0.158 4.305 4.460 0.006 0.000 0.276 285 C C 2.555 177.624 174.990 0.133 0.000 1.236 285 C CA 1.974 61.051 59.018 0.099 0.000 1.735 285 C CB -1.080 26.723 27.740 0.106 0.000 2.031 285 C HN 0.668 nan 8.230 nan 0.000 0.474 286 E N 0.622 120.888 120.200 0.109 0.000 2.085 286 E HA -0.203 4.150 4.350 0.006 0.000 0.194 286 E C 2.053 178.747 176.600 0.157 0.000 0.994 286 E CA 1.962 58.453 56.400 0.151 0.000 0.801 286 E CB -0.396 29.389 29.700 0.142 0.000 0.743 286 E HN 0.817 nan 8.360 nan 0.000 0.453 287 E N -0.309 119.978 120.200 0.144 0.000 2.152 287 E HA -0.062 4.292 4.350 0.006 0.000 0.192 287 E C 1.829 178.501 176.600 0.120 0.000 0.983 287 E CA 0.781 57.267 56.400 0.143 0.000 0.818 287 E CB -0.221 29.618 29.700 0.232 0.000 0.758 287 E HN 0.337 nan 8.360 nan 0.000 0.467 288 L N -0.065 121.289 121.223 0.219 0.000 2.156 288 L HA -0.051 4.292 4.340 0.006 0.000 0.208 288 L C 2.299 179.444 176.870 0.458 0.000 1.095 288 L CA 0.594 55.640 54.840 0.345 0.000 0.770 288 L CB -0.260 42.064 42.059 0.442 0.000 0.914 288 L HN 0.198 nan 8.230 nan 0.000 0.439 289 L N -0.595 120.765 121.223 0.229 0.000 2.201 289 L HA -0.163 4.180 4.340 0.006 0.000 0.212 289 L C 2.805 179.534 176.870 -0.235 0.000 1.105 289 L CA 0.935 55.671 54.840 -0.174 0.000 0.775 289 L CB -0.375 41.399 42.059 -0.475 0.000 0.913 289 L HN 0.248 nan 8.230 nan 0.000 0.440 290 R N 0.218 120.666 120.500 -0.087 0.000 2.057 290 R HA -0.172 4.172 4.340 0.006 0.000 0.229 290 R C 2.471 178.642 176.300 -0.215 0.000 1.136 290 R CA 1.253 57.298 56.100 -0.091 0.000 0.952 290 R CB -0.067 30.251 30.300 0.030 0.000 0.848 290 R HN 0.045 nan 8.270 nan 0.000 0.430 291 R N -0.027 120.283 120.500 -0.317 0.000 2.092 291 R HA -0.064 4.279 4.340 0.006 0.000 0.231 291 R C 0.655 176.414 176.300 -0.901 0.000 1.119 291 R CA 1.600 57.295 56.100 -0.674 0.000 0.970 291 R CB -0.188 29.518 30.300 -0.990 0.000 0.864 291 R HN 0.275 nan 8.270 nan 0.000 0.440 292 F N 0.045 119.895 119.950 -0.167 0.000 2.855 292 F HA 0.403 4.933 4.527 0.006 0.000 0.317 292 F C 0.434 176.103 175.800 -0.218 0.000 1.169 292 F CA -0.577 57.248 58.000 -0.292 0.000 1.299 292 F CB 0.293 39.112 39.000 -0.301 0.000 0.962 292 F HN -0.146 nan 8.300 nan 0.000 0.506 293 S N 1.867 117.467 115.700 -0.166 0.000 2.554 293 S HA 0.129 4.602 4.470 0.006 0.000 0.290 293 S C 0.844 175.245 174.600 -0.332 0.000 1.309 293 S CA 0.207 58.245 58.200 -0.269 0.000 1.047 293 S CB 0.426 63.432 63.200 -0.324 0.000 0.828 293 S HN 0.575 nan 8.310 nan 0.000 0.509 294 L N 2.244 123.286 121.223 -0.301 0.000 3.689 294 L HA 0.576 4.919 4.340 0.006 0.000 0.344 294 L C -0.914 175.790 176.870 -0.278 0.000 1.221 294 L CA -0.535 54.135 54.840 -0.283 0.000 1.171 294 L CB 0.278 42.308 42.059 -0.048 0.000 1.540 294 L HN 0.350 nan 8.230 nan 0.000 0.631 295 V N 1.853 121.586 119.914 -0.303 0.000 2.547 295 V HA 0.863 4.987 4.120 0.006 0.000 0.299 295 V C 0.162 176.056 176.094 -0.334 0.000 1.040 295 V CA 0.038 62.182 62.300 -0.260 0.000 0.913 295 V CB 1.589 33.302 31.823 -0.184 0.000 0.992 295 V HN 0.326 nan 8.190 nan 0.000 0.449 296 A N 3.384 126.019 122.820 -0.308 0.000 2.679 296 A HA 0.682 5.005 4.320 0.006 0.000 0.288 296 A C -0.682 176.799 177.584 -0.171 0.000 1.160 296 A CA -0.615 51.263 52.037 -0.265 0.000 0.763 296 A CB 0.583 19.320 19.000 -0.437 0.000 1.270 296 A HN 0.844 nan 8.150 nan 0.000 0.417 297 D N 1.459 121.810 120.400 -0.081 0.000 2.658 297 D HA 0.860 5.503 4.640 0.006 0.000 0.243 297 D C 0.523 176.845 176.300 0.036 0.000 1.159 297 D CA 0.087 54.048 54.000 -0.065 0.000 1.084 297 D CB 1.062 41.858 40.800 -0.008 0.000 1.227 297 D HN 0.872 nan 8.370 nan 0.000 0.636 298 G N -1.842 106.994 108.800 0.061 0.000 2.578 298 G HA2 0.552 4.516 3.960 0.006 0.000 0.302 298 G HA3 0.552 4.516 3.960 0.006 0.000 0.302 298 G C -1.190 173.738 174.900 0.046 0.000 1.243 298 G CA -0.723 44.394 45.100 0.028 0.000 0.843 298 G HN 0.453 nan 8.290 nan 0.000 0.486 299 R N -1.213 119.305 120.500 0.030 0.000 2.795 299 R HA 0.639 4.982 4.340 0.006 0.000 0.268 299 R C -1.451 174.931 176.300 0.137 0.000 1.041 299 R CA -0.730 55.428 56.100 0.096 0.000 0.927 299 R CB 1.691 32.072 30.300 0.135 0.000 1.235 299 R HN 0.598 nan 8.270 nan 0.000 0.463 300 I N 1.415 122.076 120.570 0.151 0.000 2.569 300 I HA 0.292 4.465 4.170 0.006 0.000 0.296 300 I C -0.582 175.610 176.117 0.125 0.000 1.028 300 I CA -1.074 60.313 61.300 0.146 0.000 1.082 300 I CB 1.415 39.474 38.000 0.098 0.000 1.264 300 I HN 0.236 nan 8.210 nan 0.000 0.429 301 L N 6.292 127.577 121.223 0.103 0.000 2.418 301 L HA 0.098 4.441 4.340 0.006 0.000 0.274 301 L C 1.583 178.429 176.870 -0.039 0.000 1.135 301 L CA 0.439 55.256 54.840 -0.037 0.000 0.870 301 L CB 1.007 43.053 42.059 -0.022 0.000 1.154 301 L HN 0.786 nan 8.230 nan 0.000 0.462 302 T N -1.369 113.133 114.554 -0.087 0.000 3.085 302 T HA 0.030 4.383 4.350 0.006 0.000 0.263 302 T C 0.760 175.414 174.700 -0.076 0.000 1.127 302 T CA 0.508 62.579 62.100 -0.050 0.000 1.103 302 T CB 0.077 68.929 68.868 -0.027 0.000 0.921 302 T HN 0.645 nan 8.240 nan 0.000 0.510 303 S N -0.413 115.204 115.700 -0.139 0.000 2.615 303 S HA 0.418 4.891 4.470 0.006 0.000 0.268 303 S C -2.067 172.443 174.600 -0.151 0.000 1.146 303 S CA -1.190 56.928 58.200 -0.137 0.000 0.818 303 S CB 0.905 64.009 63.200 -0.160 0.000 1.111 303 S HN 0.046 nan 8.310 nan 0.000 0.465 304 D N 1.146 121.481 120.400 -0.108 0.000 2.488 304 D HA 0.418 5.062 4.640 0.006 0.000 0.238 304 D C -0.794 175.468 176.300 -0.064 0.000 1.138 304 D CA 1.192 55.141 54.000 -0.085 0.000 0.873 304 D CB 0.007 40.766 40.800 -0.069 0.000 1.183 304 D HN 0.550 nan 8.370 nan 0.000 0.458 305 Y N 0.548 120.712 120.300 -0.226 0.000 2.376 305 Y HA 0.149 4.702 4.550 0.005 0.000 0.321 305 Y C -1.231 174.606 175.900 -0.105 0.000 1.189 305 Y CA -0.932 57.013 58.100 -0.259 0.000 1.069 305 Y CB 1.102 39.256 38.460 -0.509 0.000 1.292 305 Y HN 0.330 nan 8.280 nan 0.000 0.430 306 E N 5.913 125.881 120.200 -0.387 0.000 2.194 306 E HA 0.335 4.688 4.350 0.006 0.000 0.284 306 E C -1.846 174.360 176.600 -0.656 0.000 1.035 306 E CA -0.432 55.739 56.400 -0.382 0.000 0.836 306 E CB 0.600 30.196 29.700 -0.173 0.000 1.070 306 E HN 0.456 nan 8.360 nan 0.000 0.401 307 F N 5.338 124.921 119.950 -0.610 0.000 2.500 307 F HA 0.232 4.762 4.527 0.005 0.000 0.349 307 F C -0.357 175.385 175.800 -0.096 0.000 1.127 307 F CA -0.560 57.191 58.000 -0.415 0.000 0.998 307 F CB 0.371 39.217 39.000 -0.256 0.000 1.237 307 F HN 0.659 nan 8.300 nan 0.000 0.439 308 H N 3.870 122.635 119.070 -0.508 0.000 2.713 308 H HA -0.190 4.370 4.556 0.006 0.000 0.311 308 H C 1.338 176.527 175.328 -0.231 0.000 1.175 308 H CA 1.158 56.957 56.048 -0.414 0.000 1.143 308 H CB -1.038 28.375 29.762 -0.582 0.000 1.434 308 H HN 1.180 nan 8.280 nan 0.000 0.418 309 G N -1.168 107.559 108.800 -0.121 0.000 2.157 309 G HA2 -0.262 3.702 3.960 0.006 0.000 0.248 309 G HA3 -0.262 3.702 3.960 0.006 0.000 0.248 309 G C 0.069 174.945 174.900 -0.038 0.000 0.979 309 G CA 0.142 45.205 45.100 -0.063 0.000 0.650 309 G HN 0.512 nan 8.290 nan 0.000 0.529 310 V N 0.851 120.717 119.914 -0.080 0.000 2.525 310 V HA 0.490 4.614 4.120 0.006 0.000 0.299 310 V C 0.105 176.120 176.094 -0.131 0.000 1.034 310 V CA -1.154 61.089 62.300 -0.094 0.000 0.863 310 V CB 1.893 33.594 31.823 -0.203 0.000 0.999 310 V HN 0.266 nan 8.190 nan 0.000 0.423 311 Q N 4.332 124.114 119.800 -0.030 0.000 2.296 311 Q HA 0.459 4.802 4.340 0.006 0.000 0.263 311 Q C -0.948 175.083 176.000 0.052 0.000 1.026 311 Q CA 0.037 55.836 55.803 -0.007 0.000 0.912 311 Q CB 1.285 30.055 28.738 0.053 0.000 1.198 311 Q HN 0.626 nan 8.270 nan 0.000 0.407 312 L N 2.614 123.810 121.223 -0.045 0.000 2.322 312 L HA 0.513 4.856 4.340 0.006 0.000 0.279 312 L C 0.170 177.039 176.870 -0.001 0.000 1.036 312 L CA -0.686 54.184 54.840 0.050 0.000 0.807 312 L CB 1.369 43.373 42.059 -0.091 0.000 1.226 312 L HN 0.318 nan 8.230 nan 0.000 0.433 313 K N 2.507 122.886 120.400 -0.034 0.000 2.130 313 K HA 0.245 4.568 4.320 0.006 0.000 0.268 313 K C -0.239 176.350 176.600 -0.019 0.000 0.983 313 K CA -0.781 55.392 56.287 -0.189 0.000 0.893 313 K CB 1.369 33.529 32.500 -0.567 0.000 1.066 313 K HN 0.428 nan 8.250 nan 0.000 0.450 314 K N 2.064 122.438 120.400 -0.044 0.000 2.511 314 K HA -0.133 4.191 4.320 0.006 0.000 0.277 314 K C 0.560 177.184 176.600 0.041 0.000 1.025 314 K CA 1.727 58.007 56.287 -0.012 0.000 1.112 314 K CB -0.177 32.306 32.500 -0.027 0.000 0.859 314 K HN 0.874 nan 8.250 nan 0.000 0.485 315 G N 3.070 111.911 108.800 0.069 0.000 2.241 315 G HA2 -0.226 3.738 3.960 0.006 0.000 0.244 315 G HA3 -0.226 3.738 3.960 0.006 0.000 0.244 315 G C -0.287 174.717 174.900 0.174 0.000 0.998 315 G CA 0.149 45.311 45.100 0.103 0.000 0.621 315 G HN 0.728 nan 8.290 nan 0.000 0.519 316 D N 1.471 122.020 120.400 0.248 0.000 2.423 316 D HA 0.418 5.061 4.640 0.006 0.000 0.238 316 D C 0.849 177.364 176.300 0.358 0.000 1.142 316 D CA 0.588 54.833 54.000 0.409 0.000 0.884 316 D CB 0.488 41.685 40.800 0.662 0.000 1.199 316 D HN 0.506 nan 8.370 nan 0.000 0.438 317 Q N 0.680 120.686 119.800 0.342 0.000 2.235 317 Q HA 0.630 4.973 4.340 0.006 0.000 0.256 317 Q C -0.485 175.707 176.000 0.320 0.000 0.951 317 Q CA -0.712 55.238 55.803 0.244 0.000 0.890 317 Q CB 2.590 31.401 28.738 0.122 0.000 1.279 317 Q HN 0.450 nan 8.270 nan 0.000 0.444 318 I N 2.568 123.282 120.570 0.240 0.000 2.478 318 I HA 0.253 4.427 4.170 0.006 0.000 0.287 318 I C -1.605 174.537 176.117 0.042 0.000 1.042 318 I CA -1.039 60.401 61.300 0.234 0.000 1.067 318 I CB 1.191 39.344 38.000 0.255 0.000 1.233 318 I HN 0.498 nan 8.210 nan 0.000 0.431 319 L N 8.237 129.472 121.223 0.020 0.000 2.367 319 L HA 0.404 4.747 4.340 0.006 0.000 0.275 319 L C -1.055 175.803 176.870 -0.019 0.000 1.129 319 L CA 0.337 55.157 54.840 -0.033 0.000 0.839 319 L CB 0.752 42.799 42.059 -0.019 0.000 1.133 319 L HN 0.554 nan 8.230 nan 0.000 0.453 320 L N 7.562 128.750 121.223 -0.058 0.000 2.457 320 L HA 0.377 4.720 4.340 0.006 0.000 0.252 320 L C -2.239 174.664 176.870 0.056 0.000 1.132 320 L CA -1.623 53.146 54.840 -0.119 0.000 0.938 320 L CB 1.020 42.762 42.059 -0.529 0.000 1.246 320 L HN 0.491 nan 8.230 nan 0.000 0.476 321 P HA 0.126 nan 4.420 nan 0.000 0.273 321 P C 0.295 177.554 177.300 -0.068 0.000 1.319 321 P CA -0.150 62.924 63.100 -0.043 0.000 0.885 321 P CB 0.964 32.654 31.700 -0.017 0.000 1.015 322 Q N 2.397 122.163 119.800 -0.057 0.000 2.173 322 Q HA -0.235 4.109 4.340 0.006 0.000 0.208 322 Q C 1.890 177.785 176.000 -0.175 0.000 0.989 322 Q CA 1.868 57.615 55.803 -0.093 0.000 0.872 322 Q CB -0.586 28.060 28.738 -0.153 0.000 0.909 322 Q HN 0.488 nan 8.270 nan 0.000 0.420 323 M N -0.602 118.833 119.600 -0.274 0.000 2.144 323 M HA -0.217 4.267 4.480 0.006 0.000 0.260 323 M C 1.090 177.248 176.300 -0.238 0.000 1.067 323 M CA 1.329 56.429 55.300 -0.333 0.000 1.095 323 M CB 0.049 32.318 32.600 -0.551 0.000 1.365 323 M HN 0.271 nan 8.290 nan 0.000 0.406 324 L N -0.272 120.846 121.223 -0.176 0.000 2.156 324 L HA -0.059 4.284 4.340 0.006 0.000 0.208 324 L C 2.456 179.270 176.870 -0.093 0.000 1.095 324 L CA 1.440 56.215 54.840 -0.110 0.000 0.770 324 L CB -1.014 41.005 42.059 -0.068 0.000 0.914 324 L HN 0.278 nan 8.230 nan 0.000 0.439 325 S N -0.335 115.316 115.700 -0.081 0.000 2.359 325 S HA -0.163 4.311 4.470 0.006 0.000 0.224 325 S C 1.892 176.460 174.600 -0.053 0.000 1.035 325 S CA 1.372 59.535 58.200 -0.061 0.000 1.018 325 S CB -0.755 62.419 63.200 -0.043 0.000 0.876 325 S HN 0.570 nan 8.310 nan 0.000 0.448 326 G N 0.544 109.313 108.800 -0.050 0.000 2.712 326 G HA2 0.106 4.070 3.960 0.006 0.000 0.212 326 G HA3 0.106 4.070 3.960 0.006 0.000 0.212 326 G C 1.095 175.948 174.900 -0.078 0.000 1.142 326 G CA 0.011 45.087 45.100 -0.040 0.000 0.789 326 G HN 0.439 nan 8.290 nan 0.000 0.535 327 L N 0.314 121.477 121.223 -0.099 0.000 2.558 327 L HA 0.157 4.500 4.340 0.006 0.000 0.225 327 L C 0.537 177.363 176.870 -0.075 0.000 1.128 327 L CA -0.232 54.547 54.840 -0.102 0.000 0.868 327 L CB 0.073 42.064 42.059 -0.114 0.000 1.006 327 L HN 0.022 nan 8.230 nan 0.000 0.454 328 D N 1.139 121.498 120.400 -0.068 0.000 2.358 328 D HA -0.048 4.595 4.640 0.006 0.000 0.258 328 D C 1.124 177.395 176.300 -0.048 0.000 1.223 328 D CA 0.356 54.320 54.000 -0.060 0.000 0.886 328 D CB 1.016 41.779 40.800 -0.062 0.000 1.120 328 D HN 0.130 nan 8.370 nan 0.000 0.482 329 E N 2.718 122.893 120.200 -0.043 0.000 2.171 329 E HA -0.235 4.118 4.350 0.006 0.000 0.197 329 E C 1.516 178.098 176.600 -0.029 0.000 0.997 329 E CA 0.975 57.356 56.400 -0.032 0.000 0.810 329 E CB 0.255 29.938 29.700 -0.027 0.000 0.738 329 E HN 0.479 nan 8.360 nan 0.000 0.467 330 R N 0.057 120.537 120.500 -0.034 0.000 2.235 330 R HA -0.067 4.277 4.340 0.006 0.000 0.213 330 R C 1.834 178.117 176.300 -0.028 0.000 1.059 330 R CA 0.750 56.831 56.100 -0.030 0.000 0.997 330 R CB 0.060 30.338 30.300 -0.036 0.000 0.884 330 R HN 0.208 nan 8.270 nan 0.000 0.462 331 E N -0.272 119.909 120.200 -0.032 0.000 2.244 331 E HA 0.098 4.451 4.350 0.006 0.000 0.196 331 E C -0.157 176.428 176.600 -0.025 0.000 0.939 331 E CA 0.258 56.640 56.400 -0.029 0.000 0.884 331 E CB 0.558 30.237 29.700 -0.035 0.000 0.850 331 E HN 0.191 nan 8.360 nan 0.000 0.481 332 N N 0.501 119.186 118.700 -0.026 0.000 2.480 332 N HA 0.264 5.008 4.740 0.006 0.000 0.289 332 N C -1.139 174.363 175.510 -0.013 0.000 1.073 332 N CA -0.163 52.875 53.050 -0.020 0.000 0.885 332 N CB 1.997 40.466 38.487 -0.029 0.000 1.421 332 N HN -0.019 nan 8.380 nan 0.000 0.503 333 A N 0.702 123.521 122.820 -0.001 0.000 2.531 333 A HA 0.166 4.489 4.320 0.006 0.000 0.236 333 A C 0.794 178.391 177.584 0.022 0.000 1.062 333 A CA 0.076 52.117 52.037 0.008 0.000 0.760 333 A CB -0.275 18.733 19.000 0.013 0.000 0.995 333 A HN 0.962 nan 8.150 nan 0.000 0.501 334 C N 2.368 121.680 119.300 0.020 0.000 3.514 334 C HA -0.095 4.368 4.460 0.006 0.000 0.286 334 C C -0.485 174.528 174.990 0.039 0.000 1.302 334 C CA 0.036 59.076 59.018 0.037 0.000 2.239 334 C CB -2.210 25.570 27.740 0.066 0.000 1.429 334 C HN 0.866 nan 8.230 nan 0.000 0.565 335 P HA -0.128 nan 4.420 nan 0.000 0.223 335 P C 1.365 178.618 177.300 -0.079 0.000 1.151 335 P CA 1.400 64.473 63.100 -0.045 0.000 0.787 335 P CB 0.035 31.701 31.700 -0.056 0.000 0.788 336 M N -1.611 117.962 119.600 -0.044 0.000 2.595 336 M HA 0.025 4.508 4.480 0.006 0.000 0.248 336 M C 1.183 177.467 176.300 -0.027 0.000 1.119 336 M CA 0.282 55.541 55.300 -0.068 0.000 1.079 336 M CB -1.667 30.920 32.600 -0.023 0.000 1.472 336 M HN 0.117 nan 8.290 nan 0.000 0.501 337 H N 0.930 119.950 119.070 -0.083 0.000 2.646 337 H HA 0.304 4.864 4.556 0.005 0.000 0.325 337 H C -1.051 174.216 175.328 -0.101 0.000 1.075 337 H CA -0.358 55.658 56.048 -0.052 0.000 1.421 337 H CB 1.428 31.182 29.762 -0.013 0.000 1.461 337 H HN -0.174 nan 8.280 nan 0.000 0.525 338 V N 6.012 125.650 119.914 -0.460 0.000 2.385 338 V HA 0.013 4.137 4.120 0.006 0.000 0.269 338 V C 0.054 175.784 176.094 -0.607 0.000 1.043 338 V CA -0.140 61.842 62.300 -0.530 0.000 0.906 338 V CB 0.991 32.388 31.823 -0.710 0.000 0.995 338 V HN 0.730 nan 8.190 nan 0.000 0.467 339 D N 4.351 124.486 120.400 -0.442 0.000 2.462 339 D HA 0.346 4.989 4.640 0.006 0.000 0.245 339 D C 0.513 176.840 176.300 0.044 0.000 1.122 339 D CA -0.561 53.280 54.000 -0.265 0.000 0.864 339 D CB 1.045 41.725 40.800 -0.201 0.000 1.098 339 D HN 0.225 nan 8.370 nan 0.000 0.541 340 F N 1.294 121.280 119.950 0.059 0.000 2.333 340 F HA -0.049 4.481 4.527 0.005 0.000 0.300 340 F C 2.236 178.063 175.800 0.045 0.000 1.083 340 F CA 0.488 58.530 58.000 0.070 0.000 1.395 340 F CB -0.615 38.452 39.000 0.111 0.000 1.056 340 F HN 0.289 nan 8.300 nan 0.000 0.529 341 S N -0.773 115.047 115.700 0.199 0.000 2.605 341 S HA 0.048 4.522 4.470 0.006 0.000 0.217 341 S C 0.890 175.541 174.600 0.085 0.000 0.958 341 S CA -0.461 57.812 58.200 0.121 0.000 0.919 341 S CB -0.370 62.885 63.200 0.092 0.000 0.780 341 S HN 0.171 nan 8.310 nan 0.000 0.507 342 R N 1.656 122.205 120.500 0.082 0.000 2.504 342 R HA -0.021 4.322 4.340 0.006 0.000 0.291 342 R C 1.037 177.364 176.300 0.045 0.000 0.974 342 R CA 0.354 56.485 56.100 0.052 0.000 1.077 342 R CB 0.250 30.571 30.300 0.036 0.000 0.926 342 R HN 0.278 nan 8.270 nan 0.000 0.407 343 Q N 2.795 122.615 119.800 0.034 0.000 2.049 343 Q HA -0.083 4.260 4.340 0.006 0.000 0.198 343 Q C -0.016 175.993 176.000 0.016 0.000 0.971 343 Q CA 1.631 57.450 55.803 0.026 0.000 0.833 343 Q CB 0.280 29.032 28.738 0.022 0.000 0.896 343 Q HN 0.398 nan 8.270 nan 0.000 0.434 344 K N 0.296 120.700 120.400 0.007 0.000 2.527 344 K HA 0.308 4.631 4.320 0.006 0.000 0.240 344 K C -1.652 174.937 176.600 -0.018 0.000 0.989 344 K CA -0.269 56.014 56.287 -0.007 0.000 0.985 344 K CB 1.961 34.455 32.500 -0.009 0.000 1.221 344 K HN -0.133 nan 8.250 nan 0.000 0.458 345 V N 2.406 122.305 119.914 -0.025 0.000 2.387 345 V HA 0.093 4.216 4.120 0.006 0.000 0.260 345 V C 0.135 176.162 176.094 -0.112 0.000 1.054 345 V CA -0.250 62.029 62.300 -0.036 0.000 0.967 345 V CB 0.799 32.621 31.823 -0.002 0.000 1.036 345 V HN 0.626 nan 8.190 nan 0.000 0.481 346 S N 5.346 120.991 115.700 -0.091 0.000 2.437 346 S HA 0.728 5.201 4.470 0.006 0.000 0.305 346 S C -0.632 173.921 174.600 -0.078 0.000 1.109 346 S CA -0.564 57.563 58.200 -0.122 0.000 1.099 346 S CB 0.360 63.524 63.200 -0.060 0.000 1.004 346 S HN 1.064 nan 8.310 nan 0.000 0.475 347 H N 0.403 119.460 119.070 -0.022 0.000 2.990 347 H HA 0.582 5.141 4.556 0.005 0.000 0.336 347 H C -0.358 174.954 175.328 -0.026 0.000 1.306 347 H CA -0.471 55.545 56.048 -0.054 0.000 1.118 347 H CB 0.717 30.422 29.762 -0.095 0.000 1.856 347 H HN 0.326 nan 8.280 nan 0.000 0.538 348 T N -2.499 112.184 114.554 0.215 0.000 3.355 348 T HA 0.175 4.528 4.350 0.006 0.000 0.276 348 T C 0.442 175.116 174.700 -0.044 0.000 1.003 348 T CA 0.060 62.249 62.100 0.148 0.000 0.943 348 T CB -0.619 68.282 68.868 0.056 0.000 1.158 348 T HN 0.598 nan 8.240 nan 0.000 0.513 349 T N 1.455 115.848 114.554 -0.268 0.000 2.759 349 T HA 0.008 4.362 4.350 0.006 0.000 0.269 349 T C 0.424 174.786 174.700 -0.563 0.000 1.042 349 T CA 1.289 63.027 62.100 -0.603 0.000 1.140 349 T CB -0.386 67.825 68.868 -1.094 0.000 0.864 349 T HN 0.497 nan 8.240 nan 0.000 0.455 350 F N 1.341 121.175 119.950 -0.194 0.000 2.713 350 F HA 0.470 5.000 4.527 0.005 0.000 0.294 350 F C 1.606 177.339 175.800 -0.112 0.000 1.152 350 F CA -0.396 57.518 58.000 -0.144 0.000 1.385 350 F CB -0.678 38.252 39.000 -0.116 0.000 0.981 350 F HN 0.292 nan 8.300 nan 0.000 0.514 351 G N 0.234 109.022 108.800 -0.020 0.000 2.693 351 G HA2 -0.188 3.776 3.960 0.006 0.000 0.226 351 G HA3 -0.188 3.776 3.960 0.006 0.000 0.226 351 G C -1.192 173.702 174.900 -0.011 0.000 1.354 351 G CA -0.361 44.661 45.100 -0.130 0.000 0.873 351 G HN 0.593 nan 8.290 nan 0.000 0.562 352 H N -1.266 117.660 119.070 -0.239 0.000 3.094 352 H HA 0.652 5.211 4.556 0.005 0.000 0.346 352 H C 0.546 175.862 175.328 -0.020 0.000 1.238 352 H CA 1.648 57.648 56.048 -0.080 0.000 1.209 352 H CB 1.254 31.009 29.762 -0.011 0.000 1.911 352 H HN 2.642 nan 8.280 nan 0.000 0.540 353 G N 1.063 109.722 108.800 -0.235 0.000 2.527 353 G HA2 -0.274 3.689 3.960 0.006 0.000 0.227 353 G HA3 -0.274 3.689 3.960 0.006 0.000 0.227 353 G C 1.092 175.962 174.900 -0.051 0.000 1.291 353 G CA 0.512 45.596 45.100 -0.027 0.000 0.904 353 G HN 1.389 nan 8.290 nan 0.000 0.577 354 S N -0.909 114.764 115.700 -0.045 0.000 2.515 354 S HA -0.002 4.471 4.470 0.006 0.000 0.231 354 S C 1.355 175.776 174.600 -0.299 0.000 0.987 354 S CA 1.751 59.836 58.200 -0.193 0.000 0.936 354 S CB -0.223 62.785 63.200 -0.321 0.000 0.766 354 S HN 0.737 nan 8.310 nan 0.000 0.528 355 H N 0.833 119.901 119.070 -0.003 0.000 2.517 355 H HA 0.393 4.953 4.556 0.006 0.000 0.282 355 H C 0.191 175.498 175.328 -0.035 0.000 1.023 355 H CA -0.423 55.620 56.048 -0.008 0.000 1.169 355 H CB -0.198 29.572 29.762 0.013 0.000 1.454 355 H HN 0.370 nan 8.280 nan 0.000 0.556 356 L N 1.367 122.596 121.223 0.010 0.000 2.693 356 L HA -0.156 4.187 4.340 0.006 0.000 0.292 356 L C 0.921 177.782 176.870 -0.015 0.000 1.243 356 L CA 0.119 54.953 54.840 -0.010 0.000 0.903 356 L CB 0.218 42.252 42.059 -0.040 0.000 1.160 356 L HN 0.358 nan 8.230 nan 0.000 0.496 357 C N 5.300 124.595 119.300 -0.008 0.000 2.437 357 C HA -0.026 4.438 4.460 0.006 0.000 0.399 357 C C 1.779 176.669 174.990 -0.168 0.000 1.478 357 C CA -0.272 58.718 59.018 -0.047 0.000 1.538 357 C CB -0.837 26.911 27.740 0.013 0.000 2.506 357 C HN 0.784 nan 8.230 nan 0.000 0.603 358 L N 4.929 126.084 121.223 -0.114 0.000 2.341 358 L HA 0.165 4.508 4.340 0.006 0.000 0.214 358 L C 2.396 179.143 176.870 -0.205 0.000 1.115 358 L CA 1.234 55.990 54.840 -0.139 0.000 0.820 358 L CB -0.320 41.715 42.059 -0.040 0.000 0.944 358 L HN 0.964 nan 8.230 nan 0.000 0.452 359 G N -0.580 108.107 108.800 -0.188 0.000 3.233 359 G HA2 -0.053 3.910 3.960 0.006 0.000 0.227 359 G HA3 -0.053 3.910 3.960 0.006 0.000 0.227 359 G C 1.312 176.022 174.900 -0.317 0.000 1.175 359 G CA -0.081 44.916 45.100 -0.172 0.000 0.781 359 G HN 0.510 nan 8.290 nan 0.000 0.542 360 Q N -0.271 119.150 119.800 -0.632 0.000 2.167 360 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 360 Q C 1.737 177.358 176.000 -0.631 0.000 0.970 360 Q CA 1.126 56.286 55.803 -1.071 0.000 0.855 360 Q CB -0.426 27.291 28.738 -1.701 0.000 0.911 360 Q HN 0.437 nan 8.270 nan 0.000 0.438 361 H N 0.589 119.494 119.070 -0.274 0.000 2.395 361 H HA -0.037 4.522 4.556 0.005 0.000 0.299 361 H C 2.103 177.386 175.328 -0.077 0.000 1.070 361 H CA 1.198 57.158 56.048 -0.146 0.000 1.356 361 H CB -0.276 29.426 29.762 -0.100 0.000 1.401 361 H HN 0.246 nan 8.280 nan 0.000 0.524 362 L N 1.133 122.364 121.223 0.014 0.000 2.046 362 L HA -0.041 4.302 4.340 0.006 0.000 0.208 362 L C 2.499 179.386 176.870 0.029 0.000 1.077 362 L CA 1.777 56.633 54.840 0.027 0.000 0.747 362 L CB -0.864 41.213 42.059 0.029 0.000 0.896 362 L HN 0.187 nan 8.230 nan 0.000 0.432 363 A N -0.426 122.391 122.820 -0.005 0.000 1.877 363 A HA -0.214 4.109 4.320 0.006 0.000 0.216 363 A C 2.433 180.088 177.584 0.118 0.000 1.186 363 A CA 1.782 53.859 52.037 0.067 0.000 0.620 363 A CB -0.574 18.497 19.000 0.118 0.000 0.822 363 A HN 0.488 nan 8.150 nan 0.000 0.443 364 R N -1.238 119.314 120.500 0.087 0.000 2.091 364 R HA -0.155 4.188 4.340 0.006 0.000 0.238 364 R C 2.466 178.847 176.300 0.136 0.000 1.136 364 R CA 1.632 57.806 56.100 0.123 0.000 0.959 364 R CB -0.287 30.073 30.300 0.100 0.000 0.856 364 R HN 0.437 nan 8.270 nan 0.000 0.437 365 R N 1.566 122.137 120.500 0.119 0.000 2.081 365 R HA -0.133 4.210 4.340 0.006 0.000 0.235 365 R C 1.702 178.123 176.300 0.202 0.000 1.131 365 R CA 1.810 57.991 56.100 0.134 0.000 0.960 365 R CB -0.236 30.128 30.300 0.107 0.000 0.856 365 R HN 0.295 nan 8.270 nan 0.000 0.436 366 E N -0.431 119.901 120.200 0.219 0.000 2.106 366 E HA -0.146 4.207 4.350 0.006 0.000 0.192 366 E C 2.011 178.887 176.600 0.459 0.000 0.984 366 E CA 1.504 58.130 56.400 0.377 0.000 0.806 366 E CB -0.150 29.669 29.700 0.199 0.000 0.750 366 E HN 0.368 nan 8.360 nan 0.000 0.458 367 I N 0.779 121.549 120.570 0.334 0.000 2.202 367 I HA -0.259 3.915 4.170 0.006 0.000 0.242 367 I C 2.313 178.576 176.117 0.243 0.000 1.091 367 I CA 1.040 62.536 61.300 0.328 0.000 1.368 367 I CB -0.168 38.029 38.000 0.328 0.000 1.058 367 I HN 0.082 nan 8.210 nan 0.000 0.410 368 I N -0.072 120.616 120.570 0.197 0.000 2.226 368 I HA -0.248 3.926 4.170 0.006 0.000 0.245 368 I C 2.515 178.715 176.117 0.138 0.000 1.100 368 I CA 1.138 62.522 61.300 0.140 0.000 1.374 368 I CB -0.296 37.771 38.000 0.112 0.000 1.057 368 I HN 0.009 nan 8.210 nan 0.000 0.413 369 V N 0.436 120.457 119.914 0.178 0.000 2.343 369 V HA -0.296 3.828 4.120 0.006 0.000 0.247 369 V C 2.503 178.666 176.094 0.115 0.000 1.051 369 V CA 2.459 64.856 62.300 0.163 0.000 1.036 369 V CB -0.897 31.071 31.823 0.241 0.000 0.654 369 V HN 0.473 nan 8.190 nan 0.000 0.451 370 T N 0.480 115.119 114.554 0.143 0.000 2.652 370 T HA -0.184 4.169 4.350 0.006 0.000 0.267 370 T C 1.881 176.615 174.700 0.057 0.000 1.039 370 T CA 1.812 63.950 62.100 0.065 0.000 1.153 370 T CB -0.346 68.625 68.868 0.172 0.000 0.863 370 T HN 0.296 nan 8.240 nan 0.000 0.428 371 L N 0.480 121.751 121.223 0.080 0.000 2.017 371 L HA -0.127 4.216 4.340 0.006 0.000 0.208 371 L C 2.635 179.557 176.870 0.087 0.000 1.073 371 L CA 1.348 56.231 54.840 0.072 0.000 0.745 371 L CB -0.431 41.668 42.059 0.067 0.000 0.894 371 L HN 0.161 nan 8.230 nan 0.000 0.432 372 K N 0.034 120.477 120.400 0.073 0.000 2.025 372 K HA -0.165 4.158 4.320 0.006 0.000 0.207 372 K C 2.042 178.670 176.600 0.046 0.000 1.049 372 K CA 1.344 57.666 56.287 0.058 0.000 0.933 372 K CB 0.013 32.543 32.500 0.051 0.000 0.714 372 K HN 0.131 nan 8.250 nan 0.000 0.438 373 E N -0.541 119.682 120.200 0.039 0.000 2.158 373 E HA -0.144 4.210 4.350 0.006 0.000 0.191 373 E C 1.763 178.339 176.600 -0.041 0.000 0.982 373 E CA 0.553 56.950 56.400 -0.004 0.000 0.823 373 E CB -0.397 29.297 29.700 -0.010 0.000 0.766 373 E HN 0.471 nan 8.360 nan 0.000 0.468 374 W N 1.416 122.598 121.300 -0.196 0.000 2.379 374 W HA -0.069 4.595 4.660 0.006 0.000 0.307 374 W C 1.732 178.128 176.519 -0.203 0.000 1.200 374 W CA 0.904 58.076 57.345 -0.288 0.000 1.297 374 W CB -0.249 28.966 29.460 -0.408 0.000 1.140 374 W HN 0.023 nan 8.180 nan 0.000 0.507 375 L N 0.200 121.528 121.223 0.176 0.000 2.217 375 L HA -0.171 4.172 4.340 0.006 0.000 0.211 375 L C 2.366 179.257 176.870 0.034 0.000 1.107 375 L CA 1.405 56.340 54.840 0.160 0.000 0.783 375 L CB -1.037 41.126 42.059 0.175 0.000 0.919 375 L HN -0.181 nan 8.230 nan 0.000 0.442 376 T N -0.602 113.944 114.554 -0.013 0.000 2.777 376 T HA -0.145 4.208 4.350 0.006 0.000 0.266 376 T C 2.054 176.695 174.700 -0.097 0.000 1.040 376 T CA 1.330 63.405 62.100 -0.041 0.000 1.141 376 T CB -0.034 68.811 68.868 -0.037 0.000 0.868 376 T HN 0.323 nan 8.240 nan 0.000 0.444 377 R N -0.199 120.185 120.500 -0.194 0.000 2.146 377 R HA 0.343 4.686 4.340 0.006 0.000 0.206 377 R C 0.467 176.550 176.300 -0.363 0.000 1.049 377 R CA 0.542 56.483 56.100 -0.266 0.000 1.029 377 R CB 0.440 30.540 30.300 -0.332 0.000 0.949 377 R HN 0.303 nan 8.270 nan 0.000 0.471 378 I N 2.367 122.626 120.570 -0.518 0.000 2.833 378 I HA 0.188 4.361 4.170 0.006 0.000 0.286 378 I C -1.943 174.110 176.117 -0.107 0.000 1.287 378 I CA -1.583 59.367 61.300 -0.584 0.000 1.046 378 I CB 1.873 39.046 38.000 -1.378 0.000 1.612 378 I HN -0.117 nan 8.210 nan 0.000 0.585 379 P HA -0.094 nan 4.420 nan 0.000 0.221 379 P C 0.166 177.575 177.300 0.182 0.000 1.150 379 P CA 1.238 64.415 63.100 0.129 0.000 0.800 379 P CB 0.318 32.048 31.700 0.050 0.000 0.787 380 D N -0.529 119.976 120.400 0.174 0.000 2.492 380 D HA 0.483 5.126 4.640 0.006 0.000 0.248 380 D C -0.936 175.541 176.300 0.296 0.000 1.101 380 D CA -0.724 53.341 54.000 0.108 0.000 0.840 380 D CB 0.838 41.681 40.800 0.072 0.000 1.209 380 D HN -0.068 nan 8.370 nan 0.000 0.524 381 F N 0.281 120.306 119.950 0.125 0.000 2.713 381 F HA 0.784 5.313 4.527 0.004 0.000 0.311 381 F C -1.191 174.687 175.800 0.130 0.000 1.141 381 F CA -0.916 57.217 58.000 0.221 0.000 0.939 381 F CB 1.273 40.439 39.000 0.276 0.000 1.325 381 F HN 0.131 nan 8.300 nan 0.000 0.453 382 S N 1.357 117.237 115.700 0.300 0.000 2.618 382 S HA 0.612 5.085 4.470 0.006 0.000 0.277 382 S C -0.964 173.743 174.600 0.178 0.000 1.138 382 S CA -0.853 57.420 58.200 0.121 0.000 0.844 382 S CB 1.852 65.091 63.200 0.065 0.000 1.127 382 S HN 0.611 nan 8.310 nan 0.000 0.474 383 I N 2.100 122.724 120.570 0.089 0.000 2.710 383 I HA 0.123 4.297 4.170 0.006 0.000 0.286 383 I C 1.053 177.212 176.117 0.070 0.000 1.181 383 I CA -0.144 61.202 61.300 0.077 0.000 1.430 383 I CB -0.296 37.724 38.000 0.034 0.000 1.367 383 I HN 0.801 nan 8.210 nan 0.000 0.577 384 A N 8.922 131.784 122.820 0.070 0.000 2.498 384 A HA 0.294 4.617 4.320 0.006 0.000 0.239 384 A C -2.046 175.555 177.584 0.029 0.000 1.068 384 A CA -0.855 51.211 52.037 0.047 0.000 0.766 384 A CB -0.816 18.207 19.000 0.038 0.000 1.003 384 A HN 0.524 nan 8.150 nan 0.000 0.497 385 P HA 0.208 nan 4.420 nan 0.000 0.261 385 P C 1.090 178.396 177.300 0.011 0.000 1.183 385 P CA 1.805 64.912 63.100 0.013 0.000 0.761 385 P CB 0.457 32.162 31.700 0.007 0.000 0.785 386 G N 2.191 110.997 108.800 0.009 0.000 2.268 386 G HA2 -0.211 3.753 3.960 0.006 0.000 0.240 386 G HA3 -0.211 3.753 3.960 0.006 0.000 0.240 386 G C 0.434 175.340 174.900 0.009 0.000 1.010 386 G CA -0.002 45.102 45.100 0.008 0.000 0.618 386 G HN 0.865 nan 8.290 nan 0.000 0.516 387 A N -0.016 122.812 122.820 0.013 0.000 2.488 387 A HA 0.637 4.960 4.320 0.006 0.000 0.249 387 A C 0.293 177.883 177.584 0.010 0.000 1.083 387 A CA 0.809 52.855 52.037 0.015 0.000 0.768 387 A CB 0.506 19.520 19.000 0.023 0.000 1.017 387 A HN 0.518 nan 8.150 nan 0.000 0.496 388 Q N 1.757 121.560 119.800 0.005 0.000 2.348 388 Q HA 0.467 4.810 4.340 0.006 0.000 0.265 388 Q C -0.618 175.376 176.000 -0.009 0.000 0.998 388 Q CA -0.375 55.426 55.803 -0.004 0.000 0.831 388 Q CB 1.053 29.788 28.738 -0.006 0.000 1.251 388 Q HN 0.631 nan 8.270 nan 0.000 0.456 389 I N 3.382 123.939 120.570 -0.021 0.000 2.496 389 I HA 0.136 4.309 4.170 0.006 0.000 0.285 389 I C 0.239 176.307 176.117 -0.082 0.000 1.080 389 I CA 0.049 61.336 61.300 -0.022 0.000 1.404 389 I CB 0.601 38.602 38.000 0.001 0.000 1.403 389 I HN 0.542 nan 8.210 nan 0.000 0.539 390 Q N 5.993 125.780 119.800 -0.022 0.000 2.293 390 Q HA 0.443 4.786 4.340 0.006 0.000 0.261 390 Q C -0.738 175.330 176.000 0.114 0.000 0.960 390 Q CA -0.563 55.231 55.803 -0.014 0.000 0.882 390 Q CB 2.224 30.979 28.738 0.028 0.000 1.275 390 Q HN 0.604 nan 8.270 nan 0.000 0.445 391 H N 0.684 119.817 119.070 0.105 0.000 2.559 391 H HA 0.475 5.034 4.556 0.005 0.000 0.343 391 H C -0.416 174.994 175.328 0.136 0.000 1.209 391 H CA -0.947 55.189 56.048 0.147 0.000 1.287 391 H CB 1.522 31.443 29.762 0.266 0.000 1.650 391 H HN 0.415 nan 8.280 nan 0.000 0.567 392 K N 0.227 120.804 120.400 0.295 0.000 2.469 392 K HA 0.575 4.898 4.320 0.006 0.000 0.254 392 K C -1.181 175.567 176.600 0.246 0.000 0.939 392 K CA -0.957 55.460 56.287 0.216 0.000 0.812 392 K CB 2.599 35.189 32.500 0.150 0.000 1.301 392 K HN 0.345 nan 8.250 nan 0.000 0.433 393 S N 0.105 115.948 115.700 0.238 0.000 2.568 393 S HA 0.918 5.392 4.470 0.006 0.000 0.302 393 S C -0.498 174.233 174.600 0.219 0.000 1.082 393 S CA 0.201 58.571 58.200 0.283 0.000 1.009 393 S CB 1.540 64.947 63.200 0.345 0.000 1.069 393 S HN 0.997 nan 8.310 nan 0.000 0.500 394 G N 2.164 111.055 108.800 0.152 0.000 2.399 394 G HA2 0.185 4.149 3.960 0.006 0.000 0.256 394 G HA3 0.185 4.149 3.960 0.006 0.000 0.256 394 G C 0.164 174.989 174.900 -0.125 0.000 1.236 394 G CA -0.312 44.771 45.100 -0.029 0.000 0.914 394 G HN 0.545 nan 8.290 nan 0.000 0.482 395 I N 0.109 120.592 120.570 -0.146 0.000 2.286 395 I HA 0.034 4.208 4.170 0.006 0.000 0.248 395 I C 0.890 176.907 176.117 -0.165 0.000 1.115 395 I CA 1.469 62.613 61.300 -0.261 0.000 1.392 395 I CB -0.648 37.077 38.000 -0.459 0.000 1.065 395 I HN 0.033 nan 8.210 nan 0.000 0.418 396 V N 1.180 121.058 119.914 -0.060 0.000 2.444 396 V HA 0.274 4.397 4.120 0.006 0.000 0.294 396 V C 0.223 176.339 176.094 0.037 0.000 1.022 396 V CA -0.545 61.740 62.300 -0.025 0.000 0.850 396 V CB 1.660 33.493 31.823 0.017 0.000 0.992 396 V HN 0.113 nan 8.190 nan 0.000 0.426 397 S N 2.627 118.352 115.700 0.042 0.000 2.632 397 S HA 0.826 5.299 4.470 0.006 0.000 0.267 397 S C 0.472 175.249 174.600 0.294 0.000 1.276 397 S CA 0.087 58.385 58.200 0.163 0.000 0.998 397 S CB 1.608 64.875 63.200 0.111 0.000 0.953 397 S HN 1.141 nan 8.310 nan 0.000 0.547 398 G N -0.463 108.499 108.800 0.270 0.000 2.687 398 G HA2 0.571 4.535 3.960 0.006 0.000 0.291 398 G HA3 0.571 4.535 3.960 0.006 0.000 0.291 398 G C -1.823 172.943 174.900 -0.223 0.000 1.420 398 G CA -0.536 44.542 45.100 -0.036 0.000 0.796 398 G HN 0.616 nan 8.290 nan 0.000 0.485 399 V N 1.051 120.726 119.914 -0.398 0.000 2.417 399 V HA 0.308 4.432 4.120 0.006 0.000 0.291 399 V C 0.933 176.996 176.094 -0.052 0.000 1.024 399 V CA -0.536 61.640 62.300 -0.207 0.000 0.861 399 V CB 1.579 33.191 31.823 -0.352 0.000 0.985 399 V HN 0.737 nan 8.190 nan 0.000 0.436 400 Q N 2.682 122.507 119.800 0.041 0.000 2.079 400 Q HA 0.107 4.450 4.340 0.006 0.000 0.200 400 Q C 0.548 176.566 176.000 0.029 0.000 0.974 400 Q CA 1.499 57.326 55.803 0.039 0.000 0.840 400 Q CB 0.430 29.203 28.738 0.058 0.000 0.898 400 Q HN 0.969 nan 8.270 nan 0.000 0.430 401 A N -0.564 122.278 122.820 0.036 0.000 2.599 401 A HA 0.530 4.853 4.320 0.006 0.000 0.294 401 A C -1.949 175.667 177.584 0.054 0.000 1.055 401 A CA -0.600 51.464 52.037 0.044 0.000 0.683 401 A CB 1.003 20.029 19.000 0.044 0.000 1.278 401 A HN 0.096 nan 8.150 nan 0.000 0.412 402 L N 2.465 123.737 121.223 0.081 0.000 2.489 402 L HA 0.486 4.829 4.340 0.006 0.000 0.257 402 L C -2.674 174.269 176.870 0.123 0.000 1.215 402 L CA -1.429 53.464 54.840 0.087 0.000 0.915 402 L CB 1.697 43.806 42.059 0.084 0.000 1.146 402 L HN 0.438 nan 8.230 nan 0.000 0.494 403 P HA 0.239 nan 4.420 nan 0.000 0.276 403 P C -0.878 176.500 177.300 0.131 0.000 1.253 403 P CA 0.141 63.306 63.100 0.109 0.000 0.766 403 P CB 0.900 32.642 31.700 0.069 0.000 0.845 404 L N 3.891 125.235 121.223 0.201 0.000 2.330 404 L HA 0.711 5.054 4.340 0.006 0.000 0.271 404 L C 0.529 177.552 176.870 0.254 0.000 1.013 404 L CA -1.226 53.787 54.840 0.290 0.000 0.816 404 L CB 2.106 44.421 42.059 0.426 0.000 1.287 404 L HN 0.209 nan 8.230 nan 0.000 0.435 405 V N -1.407 118.678 119.914 0.285 0.000 2.962 405 V HA 0.789 4.912 4.120 0.006 0.000 0.313 405 V C -1.513 174.823 176.094 0.403 0.000 1.099 405 V CA -0.619 61.744 62.300 0.105 0.000 0.971 405 V CB 1.750 33.577 31.823 0.006 0.000 1.028 405 V HN 0.963 nan 8.190 nan 0.000 0.430 406 W N 0.482 121.860 121.300 0.129 0.000 3.025 406 W HA 0.755 5.416 4.660 0.001 0.000 0.343 406 W C -1.483 175.078 176.519 0.070 0.000 1.246 406 W CA -0.724 56.696 57.345 0.124 0.000 1.178 406 W CB 0.945 30.508 29.460 0.172 0.000 1.463 406 W HN 0.649 nan 8.180 nan 0.000 0.578 407 D N 1.944 122.507 120.400 0.273 0.000 2.316 407 D HA 0.311 4.955 4.640 0.006 0.000 0.245 407 D C -1.413 175.041 176.300 0.256 0.000 1.171 407 D CA -2.442 51.651 54.000 0.155 0.000 0.856 407 D CB 1.801 42.670 40.800 0.115 0.000 1.090 407 D HN 0.043 nan 8.370 nan 0.000 0.476 408 P HA -0.109 nan 4.420 nan 0.000 0.219 408 P C 0.924 178.305 177.300 0.136 0.000 1.146 408 P CA 1.073 64.302 63.100 0.216 0.000 0.808 408 P CB 0.174 31.936 31.700 0.104 0.000 0.779 409 A N -0.323 122.554 122.820 0.095 0.000 2.019 409 A HA -0.153 4.170 4.320 0.006 0.000 0.219 409 A C 2.052 179.674 177.584 0.064 0.000 1.164 409 A CA 2.149 54.224 52.037 0.063 0.000 0.644 409 A CB -1.763 17.265 19.000 0.047 0.000 0.805 409 A HN 0.361 nan 8.150 nan 0.000 0.449 410 T N -2.253 112.354 114.554 0.090 0.000 3.129 410 T HA 0.150 4.503 4.350 0.006 0.000 0.251 410 T C 0.854 175.583 174.700 0.048 0.000 1.117 410 T CA 0.734 62.877 62.100 0.072 0.000 1.034 410 T CB -0.924 67.999 68.868 0.091 0.000 0.968 410 T HN 0.544 nan 8.240 nan 0.000 0.526 411 T N -0.110 114.473 114.554 0.048 0.000 2.862 411 T HA 0.578 4.931 4.350 0.006 0.000 0.276 411 T C -0.594 174.091 174.700 -0.025 0.000 0.974 411 T CA -1.023 61.066 62.100 -0.018 0.000 0.966 411 T CB 1.558 70.411 68.868 -0.026 0.000 1.072 411 T HN 0.576 nan 8.240 nan 0.000 0.538 412 K N -0.283 120.080 120.400 -0.061 0.000 2.535 412 K HA 0.666 4.990 4.320 0.006 0.000 0.251 412 K C -0.998 175.565 176.600 -0.061 0.000 0.942 412 K CA -1.102 55.158 56.287 -0.044 0.000 0.798 412 K CB 1.928 34.408 32.500 -0.032 0.000 1.267 412 K HN 0.796 nan 8.250 nan 0.000 0.434 413 A N 3.112 125.907 122.820 -0.042 0.000 2.440 413 A HA 0.457 4.780 4.320 0.006 0.000 0.251 413 A C -0.075 177.487 177.584 -0.036 0.000 1.089 413 A CA -0.446 51.566 52.037 -0.042 0.000 0.779 413 A CB 0.518 19.503 19.000 -0.025 0.000 1.022 413 A HN 0.503 nan 8.150 nan 0.000 0.492 414 V N 0.000 119.891 119.914 -0.039 0.000 2.409 414 V HA 0.000 4.123 4.120 0.006 0.000 0.244 414 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556