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 1rf9_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 RQELIERPER 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 0.000 176.877 176.870 0.011 0.000 1.165 11 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 11 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 12 A N 2.781 125.621 122.820 0.034 0.000 2.304 12 A HA 0.861 5.183 4.320 0.003 0.000 0.301 12 A C -2.356 175.268 177.584 0.067 0.000 1.132 12 A CA -1.359 50.713 52.037 0.058 0.000 0.819 12 A CB 0.207 19.262 19.000 0.090 0.000 1.094 12 A HN 0.420 nan 8.150 nan 0.000 0.492 13 P HA 0.072 nan 4.420 nan 0.000 0.263 13 P C -0.381 176.925 177.300 0.010 0.000 1.195 13 P CA -0.156 62.957 63.100 0.021 0.000 0.762 13 P CB 0.384 32.091 31.700 0.012 0.000 0.799 14 L N 7.341 128.540 121.223 -0.040 0.000 2.584 14 L HA 0.131 4.473 4.340 0.003 0.000 0.272 14 L C -2.058 174.673 176.870 -0.233 0.000 1.195 14 L CA -1.079 53.660 54.840 -0.169 0.000 0.920 14 L CB -0.881 41.059 42.059 -0.199 0.000 1.173 14 L HN 0.306 nan 8.230 nan 0.000 0.489 15 P HA 0.151 nan 4.420 nan 0.000 0.268 15 P C -2.114 175.021 177.300 -0.276 0.000 1.205 15 P CA -0.940 61.999 63.100 -0.269 0.000 0.771 15 P CB 0.278 31.779 31.700 -0.331 0.000 0.858 16 P HA -0.228 nan 4.420 nan 0.000 0.217 16 P C 1.212 178.481 177.300 -0.050 0.000 1.151 16 P CA 1.504 64.573 63.100 -0.052 0.000 0.849 16 P CB -0.403 31.306 31.700 0.014 0.000 0.787 17 H N -1.922 117.084 119.070 -0.106 0.000 2.555 17 H HA 0.084 4.641 4.556 0.002 0.000 0.269 17 H C 0.011 175.294 175.328 -0.075 0.000 0.988 17 H CA 0.345 56.359 56.048 -0.057 0.000 1.178 17 H CB -0.853 28.907 29.762 -0.003 0.000 1.373 17 H HN -0.052 nan 8.280 nan 0.000 0.588 18 V N 4.123 123.619 119.914 -0.697 0.000 2.385 18 V HA 0.206 4.327 4.120 0.003 0.000 0.269 18 V C -2.042 173.834 176.094 -0.364 0.000 1.043 18 V CA -1.645 60.252 62.300 -0.672 0.000 0.906 18 V CB 1.239 32.287 31.823 -1.292 0.000 0.995 18 V HN 0.192 nan 8.190 nan 0.000 0.467 19 P HA 0.120 nan 4.420 nan 0.000 0.268 19 P C 0.756 177.946 177.300 -0.183 0.000 1.204 19 P CA 0.006 63.032 63.100 -0.125 0.000 0.768 19 P CB 0.805 32.429 31.700 -0.127 0.000 0.842 20 E N 1.624 121.784 120.200 -0.066 0.000 2.204 20 E HA -0.217 4.135 4.350 0.003 0.000 0.194 20 E C 1.493 178.092 176.600 -0.002 0.000 0.989 20 E CA 0.598 56.971 56.400 -0.046 0.000 0.824 20 E CB -0.079 29.621 29.700 -0.001 0.000 0.756 20 E HN 0.617 nan 8.360 nan 0.000 0.477 21 H N -0.580 118.501 119.070 0.019 0.000 2.555 21 H HA -0.008 4.549 4.556 0.001 0.000 0.269 21 H C 1.411 176.786 175.328 0.077 0.000 0.988 21 H CA 0.503 56.577 56.048 0.043 0.000 1.178 21 H CB -0.022 29.761 29.762 0.035 0.000 1.373 21 H HN 0.224 nan 8.280 nan 0.000 0.588 22 L N 1.332 122.361 121.223 -0.323 0.000 2.640 22 L HA 0.197 4.539 4.340 0.003 0.000 0.230 22 L C 0.161 177.069 176.870 0.063 0.000 1.123 22 L CA -0.274 54.498 54.840 -0.114 0.000 0.900 22 L CB 0.782 42.785 42.059 -0.095 0.000 1.146 22 L HN -0.024 nan 8.230 nan 0.000 0.484 23 V N 0.847 120.793 119.914 0.053 0.000 2.508 23 V HA 0.064 4.186 4.120 0.003 0.000 0.281 23 V C -0.592 175.614 176.094 0.187 0.000 1.041 23 V CA 0.238 62.607 62.300 0.116 0.000 1.016 23 V CB 0.922 32.778 31.823 0.054 0.000 0.984 23 V HN 0.104 nan 8.190 nan 0.000 0.478 24 F N 3.872 123.829 119.950 0.012 0.000 3.051 24 F HA 0.379 4.907 4.527 0.002 0.000 0.363 24 F C 0.071 175.859 175.800 -0.020 0.000 1.257 24 F CA -0.779 57.222 58.000 0.001 0.000 1.126 24 F CB 1.354 40.355 39.000 0.001 0.000 1.476 24 F HN 0.528 nan 8.300 nan 0.000 0.576 25 D N 6.409 126.675 120.400 -0.224 0.000 2.671 25 D HA -0.015 4.627 4.640 0.003 0.000 0.228 25 D C -0.179 176.030 176.300 -0.151 0.000 1.102 25 D CA 0.424 54.322 54.000 -0.170 0.000 1.044 25 D CB -0.224 40.470 40.800 -0.176 0.000 1.113 25 D HN 0.256 nan 8.370 nan 0.000 0.480 26 F N 1.748 121.615 119.950 -0.139 0.000 2.443 26 F HA 0.123 4.651 4.527 0.002 0.000 0.353 26 F C 0.450 176.135 175.800 -0.192 0.000 1.101 26 F CA -0.621 57.306 58.000 -0.122 0.000 1.226 26 F CB 0.902 39.902 39.000 0.000 0.000 1.140 26 F HN -0.123 nan 8.300 nan 0.000 0.557 27 D N 7.223 127.096 120.400 -0.879 0.000 2.460 27 D HA 0.108 4.749 4.640 0.003 0.000 0.232 27 D C 0.922 176.655 176.300 -0.944 0.000 1.079 27 D CA -0.429 53.197 54.000 -0.623 0.000 0.864 27 D CB 0.952 41.520 40.800 -0.386 0.000 1.048 27 D HN 0.753 nan 8.370 nan 0.000 0.523 28 M N 1.974 121.178 119.600 -0.660 0.000 2.446 28 M HA -0.118 4.363 4.480 0.003 0.000 0.263 28 M C 0.145 176.163 176.300 -0.470 0.000 1.066 28 M CA 1.274 56.218 55.300 -0.594 0.000 1.087 28 M CB -0.187 32.245 32.600 -0.281 0.000 1.406 28 M HN 0.181 nan 8.290 nan 0.000 0.459 29 Y N 0.428 120.654 120.300 -0.124 0.000 2.478 29 Y HA 0.300 4.852 4.550 0.002 0.000 0.261 29 Y C 0.400 176.250 175.900 -0.084 0.000 1.127 29 Y CA -0.102 57.965 58.100 -0.054 0.000 1.288 29 Y CB 0.417 38.842 38.460 -0.058 0.000 1.084 29 Y HN 0.381 nan 8.280 nan 0.000 0.530 30 N N 0.451 119.101 118.700 -0.084 0.000 2.679 30 N HA 0.129 4.870 4.740 0.003 0.000 0.240 30 N C -3.185 172.180 175.510 -0.241 0.000 1.537 30 N CA -0.614 52.376 53.050 -0.100 0.000 0.793 30 N CB 1.373 39.826 38.487 -0.057 0.000 1.391 30 N HN 0.015 nan 8.380 nan 0.000 0.524 31 P HA 0.156 nan 4.420 nan 0.000 0.275 31 P C 0.165 177.353 177.300 -0.188 0.000 1.228 31 P CA 0.058 62.875 63.100 -0.470 0.000 0.786 31 P CB 1.032 32.373 31.700 -0.598 0.000 0.927 32 S N 1.846 117.456 115.700 -0.150 0.000 2.573 32 S HA 0.025 4.497 4.470 0.003 0.000 0.277 32 S C 0.659 175.261 174.600 0.004 0.000 1.346 32 S CA 0.063 58.228 58.200 -0.058 0.000 1.034 32 S CB -0.706 62.466 63.200 -0.047 0.000 0.879 32 S HN 0.565 nan 8.310 nan 0.000 0.528 33 N N -0.670 118.038 118.700 0.013 0.000 2.741 33 N HA -0.166 4.575 4.740 0.003 0.000 0.251 33 N C 0.302 175.848 175.510 0.060 0.000 1.112 33 N CA 0.570 53.643 53.050 0.038 0.000 0.750 33 N CB -1.444 37.076 38.487 0.054 0.000 1.119 33 N HN 0.478 nan 8.380 nan 0.000 0.561 34 L N 0.604 121.861 121.223 0.057 0.000 2.187 34 L HA -0.112 4.230 4.340 0.003 0.000 0.213 34 L C 2.072 178.985 176.870 0.072 0.000 1.100 34 L CA 2.365 57.264 54.840 0.097 0.000 0.765 34 L CB -0.694 41.420 42.059 0.091 0.000 0.904 34 L HN 0.460 nan 8.230 nan 0.000 0.437 35 S N -1.119 114.602 115.700 0.035 0.000 2.469 35 S HA -0.053 4.418 4.470 0.003 0.000 0.238 35 S C 1.797 176.391 174.600 -0.011 0.000 0.998 35 S CA 0.673 58.875 58.200 0.004 0.000 0.957 35 S CB -0.723 62.480 63.200 0.004 0.000 0.764 35 S HN 0.493 nan 8.310 nan 0.000 0.514 36 A N 0.812 123.644 122.820 0.019 0.000 2.275 36 A HA 0.626 4.948 4.320 0.003 0.000 0.212 36 A C 1.071 178.676 177.584 0.035 0.000 1.201 36 A CA 0.171 52.223 52.037 0.024 0.000 0.843 36 A CB -0.541 18.486 19.000 0.045 0.000 0.873 36 A HN 1.513 nan 8.150 nan 0.000 0.492 37 G N -2.060 106.760 108.800 0.033 0.000 2.764 37 G HA2 0.119 4.080 3.960 0.003 0.000 0.678 37 G HA3 0.119 4.080 3.960 0.003 0.000 0.678 37 G C 0.354 175.437 174.900 0.305 0.000 1.341 37 G CA -0.182 44.990 45.100 0.120 0.000 0.836 37 G HN 0.811 nan 8.290 nan 0.000 0.632 38 V N 1.696 121.951 119.914 0.567 0.000 2.358 38 V HA -0.144 3.978 4.120 0.003 0.000 0.246 38 V C 2.704 179.015 176.094 0.361 0.000 1.047 38 V CA 3.299 65.878 62.300 0.465 0.000 1.035 38 V CB -0.318 31.786 31.823 0.468 0.000 0.658 38 V HN 0.815 nan 8.190 nan 0.000 0.452 39 Q N 0.079 119.983 119.800 0.173 0.000 2.096 39 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 39 Q C 2.083 178.173 176.000 0.151 0.000 0.982 39 Q CA 2.354 58.193 55.803 0.060 0.000 0.850 39 Q CB -0.339 28.348 28.738 -0.084 0.000 0.901 39 Q HN 0.718 nan 8.270 nan 0.000 0.422 40 E N 0.026 120.319 120.200 0.155 0.000 2.110 40 E HA -0.150 4.202 4.350 0.003 0.000 0.193 40 E C 1.797 178.505 176.600 0.181 0.000 0.988 40 E CA 1.207 57.688 56.400 0.134 0.000 0.804 40 E CB -0.326 29.441 29.700 0.111 0.000 0.745 40 E HN 0.416 nan 8.360 nan 0.000 0.458 41 A N -0.047 122.925 122.820 0.253 0.000 1.902 41 A HA -0.163 4.158 4.320 0.003 0.000 0.217 41 A C 1.729 179.514 177.584 0.335 0.000 1.181 41 A CA 1.263 53.461 52.037 0.269 0.000 0.623 41 A CB -0.967 18.198 19.000 0.275 0.000 0.818 41 A HN 0.366 nan 8.150 nan 0.000 0.443 42 W N -0.265 121.144 121.300 0.181 0.000 2.425 42 W HA 0.116 4.778 4.660 0.002 0.000 0.277 42 W C 2.605 179.082 176.519 -0.071 0.000 1.231 42 W CA 0.951 58.343 57.345 0.078 0.000 1.248 42 W CB -0.297 29.183 29.460 0.034 0.000 1.117 42 W HN 0.382 nan 8.180 nan 0.000 0.568 43 A N 0.433 123.365 122.820 0.187 0.000 2.076 43 A HA -0.168 4.154 4.320 0.003 0.000 0.220 43 A C 2.032 179.626 177.584 0.017 0.000 1.160 43 A CA 2.026 54.102 52.037 0.065 0.000 0.653 43 A CB -1.261 17.771 19.000 0.053 0.000 0.801 43 A HN 0.275 nan 8.150 nan 0.000 0.455 44 V N -2.194 117.752 119.914 0.053 0.000 2.568 44 V HA -0.199 3.923 4.120 0.003 0.000 0.253 44 V C 2.022 178.068 176.094 -0.080 0.000 1.072 44 V CA 1.933 64.264 62.300 0.052 0.000 1.084 44 V CB -0.988 30.939 31.823 0.174 0.000 0.676 44 V HN 0.458 nan 8.190 nan 0.000 0.469 45 L N -0.408 120.688 121.223 -0.212 0.000 2.549 45 L HA -0.031 4.311 4.340 0.003 0.000 0.229 45 L C 2.492 179.180 176.870 -0.303 0.000 1.158 45 L CA 1.240 55.823 54.840 -0.429 0.000 0.842 45 L CB -0.394 41.366 42.059 -0.497 0.000 0.952 45 L HN 0.434 nan 8.230 nan 0.000 0.452 46 Q N -0.725 118.972 119.800 -0.172 0.000 2.194 46 Q HA 0.124 4.466 4.340 0.003 0.000 0.214 46 Q C -0.115 175.830 176.000 -0.091 0.000 0.838 46 Q CA -0.189 55.540 55.803 -0.123 0.000 0.972 46 Q CB 0.684 29.373 28.738 -0.082 0.000 1.131 46 Q HN 0.463 nan 8.270 nan 0.000 0.498 47 E N 0.543 120.691 120.200 -0.087 0.000 2.404 47 E HA -0.024 4.328 4.350 0.003 0.000 0.261 47 E C 0.932 177.501 176.600 -0.052 0.000 1.074 47 E CA 0.283 56.656 56.400 -0.045 0.000 0.917 47 E CB 0.850 30.543 29.700 -0.011 0.000 0.965 47 E HN 0.174 nan 8.360 nan 0.000 0.433 48 S N 1.929 117.612 115.700 -0.029 0.000 2.440 48 S HA -0.258 4.214 4.470 0.003 0.000 0.240 48 S C 1.084 175.673 174.600 -0.019 0.000 1.014 48 S CA 1.800 59.985 58.200 -0.024 0.000 0.980 48 S CB -0.649 62.544 63.200 -0.013 0.000 0.775 48 S HN 0.690 nan 8.310 nan 0.000 0.499 49 N N 0.325 119.020 118.700 -0.008 0.000 2.336 49 N HA 0.161 4.902 4.740 0.003 0.000 0.189 49 N C -0.533 174.977 175.510 -0.001 0.000 1.113 49 N CA -0.225 52.833 53.050 0.012 0.000 0.858 49 N CB 0.239 38.752 38.487 0.042 0.000 0.970 49 N HN 0.223 nan 8.380 nan 0.000 0.471 50 V N 2.029 121.901 119.914 -0.070 0.000 2.394 50 V HA 0.347 4.469 4.120 0.003 0.000 0.282 50 V C -1.978 174.041 176.094 -0.124 0.000 1.031 50 V CA -1.730 60.471 62.300 -0.166 0.000 0.881 50 V CB 1.208 32.797 31.823 -0.391 0.000 0.982 50 V HN 0.044 nan 8.190 nan 0.000 0.451 51 P HA 0.154 nan 4.420 nan 0.000 0.271 51 P C 0.322 177.577 177.300 -0.075 0.000 1.233 51 P CA -0.254 62.824 63.100 -0.037 0.000 0.789 51 P CB 0.646 32.362 31.700 0.026 0.000 0.951 52 D N -0.408 119.953 120.400 -0.066 0.000 2.178 52 D HA -0.049 4.592 4.640 0.003 0.000 0.201 52 D C 0.383 176.630 176.300 -0.089 0.000 0.980 52 D CA 1.447 55.384 54.000 -0.104 0.000 0.842 52 D CB -0.119 40.596 40.800 -0.142 0.000 0.948 52 D HN 0.068 nan 8.370 nan 0.000 0.472 53 L N 0.427 121.634 121.223 -0.027 0.000 2.439 53 L HA 0.372 4.714 4.340 0.003 0.000 0.270 53 L C -0.814 176.165 176.870 0.182 0.000 0.972 53 L CA -0.879 54.000 54.840 0.065 0.000 0.836 53 L CB 1.926 44.009 42.059 0.040 0.000 1.255 53 L HN -0.144 nan 8.230 nan 0.000 0.404 54 V N 1.534 121.588 119.914 0.234 0.000 3.126 54 V HA 0.701 4.823 4.120 0.003 0.000 0.314 54 V C -1.495 174.810 176.094 0.353 0.000 1.138 54 V CA -0.736 61.722 62.300 0.262 0.000 1.034 54 V CB 2.112 33.995 31.823 0.100 0.000 1.075 54 V HN 0.938 nan 8.190 nan 0.000 0.442 55 W N 1.794 123.076 121.300 -0.030 0.000 2.587 55 W HA 0.689 5.352 4.660 0.005 0.000 0.324 55 W C -1.002 175.378 176.519 -0.232 0.000 1.040 55 W CA -0.201 56.948 57.345 -0.326 0.000 1.222 55 W CB 1.920 30.944 29.460 -0.726 0.000 1.381 55 W HN 0.907 nan 8.180 nan 0.000 0.483 56 T N 5.031 119.136 114.554 -0.748 0.000 2.859 56 T HA 0.403 4.754 4.350 0.003 0.000 0.281 56 T C 0.857 175.165 174.700 -0.652 0.000 1.005 56 T CA -0.438 61.365 62.100 -0.495 0.000 1.025 56 T CB 1.243 69.843 68.868 -0.447 0.000 0.977 56 T HN 0.630 nan 8.240 nan 0.000 0.458 57 R N 1.822 122.193 120.500 -0.214 0.000 2.317 57 R HA 0.219 4.561 4.340 0.003 0.000 0.208 57 R C 0.564 176.800 176.300 -0.106 0.000 0.914 57 R CA -0.227 55.836 56.100 -0.062 0.000 1.060 57 R CB -0.242 30.093 30.300 0.058 0.000 1.015 57 R HN 0.555 nan 8.270 nan 0.000 0.498 58 C N 1.435 120.634 119.300 -0.168 0.000 2.649 58 C HA 0.073 4.535 4.460 0.003 0.000 0.377 58 C C 0.836 175.810 174.990 -0.027 0.000 1.321 58 C CA -0.434 58.528 59.018 -0.094 0.000 2.368 58 C CB -0.090 27.584 27.740 -0.109 0.000 2.597 58 C HN 0.663 nan 8.230 nan 0.000 0.678 59 N N 0.742 119.464 118.700 0.037 0.000 2.707 59 N HA -0.136 4.606 4.740 0.003 0.000 0.253 59 N C 0.768 176.333 175.510 0.092 0.000 0.998 59 N CA 0.935 54.042 53.050 0.094 0.000 0.751 59 N CB -1.128 37.472 38.487 0.189 0.000 0.920 59 N HN 1.344 nan 8.380 nan 0.000 0.539 60 G N -1.857 106.975 108.800 0.054 0.000 2.253 60 G HA2 0.057 4.018 3.960 0.003 0.000 0.251 60 G HA3 0.057 4.018 3.960 0.003 0.000 0.251 60 G C 0.571 175.510 174.900 0.064 0.000 0.998 60 G CA 0.346 45.485 45.100 0.065 0.000 0.621 60 G HN 1.682 nan 8.290 nan 0.000 0.524 61 G N -0.741 108.030 108.800 -0.048 0.000 3.322 61 G HA2 0.564 4.525 3.960 0.003 0.000 0.686 61 G HA3 0.564 4.525 3.960 0.003 0.000 0.686 61 G C -0.497 173.963 174.900 -0.732 0.000 1.015 61 G CA 0.669 45.571 45.100 -0.330 0.000 0.826 61 G HN 2.873 nan 8.290 nan 0.000 0.538 62 H N -1.538 116.560 119.070 -1.621 0.000 2.987 62 H HA 0.662 5.219 4.556 0.002 0.000 0.316 62 H C -0.613 174.027 175.328 -1.147 0.000 1.380 62 H CA -1.608 53.693 56.048 -1.245 0.000 1.160 62 H CB 0.104 29.616 29.762 -0.416 0.000 1.865 62 H HN 0.658 nan 8.280 nan 0.000 0.521 63 W N 0.706 121.876 121.300 -0.217 0.000 2.183 63 W HA 0.650 5.311 4.660 0.002 0.000 0.348 63 W C -0.285 176.283 176.519 0.082 0.000 1.257 63 W CA -0.580 56.776 57.345 0.019 0.000 1.324 63 W CB 0.839 30.430 29.460 0.217 0.000 1.144 63 W HN 0.453 nan 8.180 nan 0.000 0.622 64 I N 2.160 122.926 120.570 0.326 0.000 2.586 64 I HA 0.348 4.520 4.170 0.003 0.000 0.288 64 I C -0.471 175.712 176.117 0.109 0.000 1.147 64 I CA -1.116 60.291 61.300 0.178 0.000 1.047 64 I CB 1.394 39.434 38.000 0.067 0.000 1.244 64 I HN 0.453 nan 8.210 nan 0.000 0.429 65 A N 3.203 126.054 122.820 0.051 0.000 2.328 65 A HA 0.560 4.881 4.320 0.003 0.000 0.284 65 A C 0.844 178.401 177.584 -0.044 0.000 1.160 65 A CA -0.149 51.882 52.037 -0.010 0.000 0.818 65 A CB 0.366 19.336 19.000 -0.050 0.000 1.087 65 A HN 0.841 nan 8.150 nan 0.000 0.504 66 T N -0.404 114.101 114.554 -0.082 0.000 3.054 66 T HA 0.270 4.622 4.350 0.003 0.000 0.255 66 T C 0.544 175.185 174.700 -0.098 0.000 1.035 66 T CA -0.140 61.895 62.100 -0.108 0.000 0.941 66 T CB 0.051 68.817 68.868 -0.169 0.000 1.026 66 T HN 0.519 nan 8.240 nan 0.000 0.533 67 R N 0.183 120.624 120.500 -0.098 0.000 2.750 67 R HA 0.588 4.929 4.340 0.003 0.000 0.281 67 R C 1.475 177.726 176.300 -0.083 0.000 0.972 67 R CA -0.318 55.727 56.100 -0.092 0.000 0.912 67 R CB 1.236 31.472 30.300 -0.108 0.000 1.187 67 R HN 0.206 nan 8.270 nan 0.000 0.464 68 G N 1.123 109.883 108.800 -0.068 0.000 2.469 68 G HA2 -0.372 3.590 3.960 0.003 0.000 0.219 68 G HA3 -0.372 3.590 3.960 0.003 0.000 0.219 68 G C 1.132 175.989 174.900 -0.072 0.000 1.150 68 G CA 1.241 46.304 45.100 -0.062 0.000 0.763 68 G HN 0.628 nan 8.290 nan 0.000 0.561 69 Q N -0.192 119.564 119.800 -0.074 0.000 2.014 69 Q HA -0.111 4.231 4.340 0.003 0.000 0.207 69 Q C 2.374 178.333 176.000 -0.069 0.000 0.993 69 Q CA 1.614 57.380 55.803 -0.062 0.000 0.850 69 Q CB -0.415 28.287 28.738 -0.059 0.000 0.916 69 Q HN 0.368 nan 8.270 nan 0.000 0.417 70 L N 0.009 121.141 121.223 -0.151 0.000 2.093 70 L HA -0.080 4.262 4.340 0.003 0.000 0.208 70 L C 2.292 179.148 176.870 -0.023 0.000 1.085 70 L CA 1.302 56.057 54.840 -0.142 0.000 0.755 70 L CB -0.474 41.421 42.059 -0.274 0.000 0.904 70 L HN 0.340 nan 8.230 nan 0.000 0.435 71 I N -1.021 119.509 120.570 -0.066 0.000 2.179 71 I HA -0.322 3.850 4.170 0.003 0.000 0.242 71 I C 2.697 178.815 176.117 0.002 0.000 1.088 71 I CA 1.270 62.526 61.300 -0.073 0.000 1.357 71 I CB -0.286 37.712 38.000 -0.004 0.000 1.051 71 I HN 0.186 nan 8.210 nan 0.000 0.409 72 R N 0.529 121.023 120.500 -0.011 0.000 2.073 72 R HA -0.162 4.179 4.340 0.003 0.000 0.234 72 R C 2.246 178.634 176.300 0.148 0.000 1.134 72 R CA 1.478 57.541 56.100 -0.062 0.000 0.952 72 R CB -0.261 29.844 30.300 -0.325 0.000 0.850 72 R HN 0.446 nan 8.270 nan 0.000 0.433 73 E N 0.259 120.548 120.200 0.148 0.000 2.058 73 E HA -0.203 4.148 4.350 0.003 0.000 0.194 73 E C 2.015 178.761 176.600 0.242 0.000 0.997 73 E CA 1.279 57.841 56.400 0.270 0.000 0.801 73 E CB -0.129 29.804 29.700 0.389 0.000 0.746 73 E HN 0.359 nan 8.360 nan 0.000 0.450 74 A N 0.561 123.383 122.820 0.002 0.000 1.933 74 A HA -0.175 4.147 4.320 0.003 0.000 0.218 74 A C 1.788 179.270 177.584 -0.171 0.000 1.175 74 A CA 1.144 52.885 52.037 -0.492 0.000 0.628 74 A CB -0.617 17.646 19.000 -1.227 0.000 0.814 74 A HN 0.241 nan 8.150 nan 0.000 0.444 75 Y N 0.312 120.654 120.300 0.070 0.000 2.373 75 Y HA -0.066 4.486 4.550 0.004 0.000 0.293 75 Y C 2.325 178.381 175.900 0.260 0.000 1.129 75 Y CA 1.230 59.440 58.100 0.183 0.000 1.226 75 Y CB -0.263 38.335 38.460 0.231 0.000 1.000 75 Y HN 0.486 nan 8.280 nan 0.000 0.549 76 E N -0.771 119.683 120.200 0.424 0.000 2.112 76 E HA -0.135 4.216 4.350 0.003 0.000 0.190 76 E C 0.464 177.249 176.600 0.308 0.000 0.979 76 E CA 0.836 57.439 56.400 0.338 0.000 0.814 76 E CB 0.034 29.923 29.700 0.315 0.000 0.762 76 E HN 0.116 nan 8.360 nan 0.000 0.460 77 D N 0.314 120.891 120.400 0.295 0.000 2.619 77 D HA -0.031 4.611 4.640 0.003 0.000 0.224 77 D C 0.453 176.855 176.300 0.169 0.000 1.133 77 D CA -0.297 53.817 54.000 0.189 0.000 1.017 77 D CB -0.171 40.809 40.800 0.300 0.000 1.077 77 D HN 0.213 nan 8.370 nan 0.000 0.503 78 Y N 0.935 121.325 120.300 0.150 0.000 2.421 78 Y HA 0.041 4.593 4.550 0.004 0.000 0.292 78 Y C 1.848 177.752 175.900 0.006 0.000 1.136 78 Y CA 0.330 58.507 58.100 0.129 0.000 1.255 78 Y CB -0.262 38.274 38.460 0.126 0.000 0.991 78 Y HN 0.020 nan 8.280 nan 0.000 0.552 79 R N 0.377 120.495 120.500 -0.635 0.000 2.081 79 R HA -0.146 4.195 4.340 0.003 0.000 0.235 79 R C 1.519 177.500 176.300 -0.532 0.000 1.131 79 R CA 2.137 57.887 56.100 -0.584 0.000 0.960 79 R CB -0.786 29.060 30.300 -0.757 0.000 0.856 79 R HN 0.616 nan 8.270 nan 0.000 0.436 80 H N -2.049 116.746 119.070 -0.460 0.000 2.476 80 H HA 0.125 4.683 4.556 0.002 0.000 0.292 80 H C -0.139 174.772 175.328 -0.696 0.000 1.019 80 H CA 0.157 55.773 56.048 -0.720 0.000 1.330 80 H CB 0.308 29.292 29.762 -1.296 0.000 1.451 80 H HN -0.038 nan 8.280 nan 0.000 0.535 81 F N 1.224 121.166 119.950 -0.012 0.000 2.293 81 F HA 0.288 4.817 4.527 0.004 0.000 0.370 81 F C 0.293 176.136 175.800 0.072 0.000 1.090 81 F CA -0.740 57.263 58.000 0.005 0.000 1.133 81 F CB 1.132 40.098 39.000 -0.057 0.000 1.360 81 F HN -0.094 nan 8.300 nan 0.000 0.489 82 S N 1.032 116.843 115.700 0.185 0.000 2.586 82 S HA 0.258 4.730 4.470 0.003 0.000 0.274 82 S C 1.027 175.718 174.600 0.151 0.000 1.281 82 S CA -0.504 57.799 58.200 0.172 0.000 1.035 82 S CB 1.059 64.325 63.200 0.109 0.000 0.962 82 S HN 0.508 nan 8.310 nan 0.000 0.512 83 S N 2.677 118.460 115.700 0.138 0.000 2.631 83 S HA 0.055 4.526 4.470 0.003 0.000 0.217 83 S C 1.493 176.110 174.600 0.027 0.000 0.958 83 S CA 0.056 58.285 58.200 0.047 0.000 0.920 83 S CB -0.201 62.973 63.200 -0.043 0.000 0.776 83 S HN 0.880 nan 8.310 nan 0.000 0.517 84 E N 0.383 120.616 120.200 0.055 0.000 2.160 84 E HA -0.176 4.176 4.350 0.003 0.000 0.195 84 E C 0.375 176.989 176.600 0.025 0.000 0.991 84 E CA 0.832 57.256 56.400 0.041 0.000 0.810 84 E CB 0.087 29.816 29.700 0.048 0.000 0.742 84 E HN 0.412 nan 8.360 nan 0.000 0.466 85 C N 1.550 120.861 119.300 0.018 0.000 3.002 85 C HA 0.429 4.890 4.460 0.003 0.000 0.248 85 C C -2.053 172.913 174.990 -0.041 0.000 1.153 85 C CA -1.551 57.466 59.018 -0.001 0.000 1.502 85 C CB 1.036 28.800 27.740 0.040 0.000 1.805 85 C HN 0.301 nan 8.230 nan 0.000 0.450 86 P HA 0.166 nan 4.420 nan 0.000 0.255 86 P C -0.102 177.129 177.300 -0.115 0.000 1.248 86 P CA 0.449 63.416 63.100 -0.222 0.000 0.807 86 P CB 0.215 31.682 31.700 -0.389 0.000 1.150 87 F N 0.139 120.026 119.950 -0.106 0.000 2.538 87 F HA 0.482 5.010 4.527 0.003 0.000 0.325 87 F C 0.796 176.545 175.800 -0.085 0.000 1.066 87 F CA -2.287 55.636 58.000 -0.128 0.000 0.946 87 F CB 0.989 39.864 39.000 -0.209 0.000 1.199 87 F HN -0.348 nan 8.300 nan 0.000 0.473 88 I N 4.243 124.895 120.570 0.137 0.000 2.404 88 I HA 0.345 4.517 4.170 0.003 0.000 0.293 88 I C -2.147 174.047 176.117 0.128 0.000 0.992 88 I CA -1.985 59.331 61.300 0.026 0.000 1.149 88 I CB 2.228 40.102 38.000 -0.209 0.000 1.315 88 I HN 0.343 nan 8.210 nan 0.000 0.446 89 P HA 0.161 nan 4.420 nan 0.000 0.274 89 P C 0.394 177.722 177.300 0.047 0.000 1.246 89 P CA -0.456 62.673 63.100 0.048 0.000 0.795 89 P CB 1.145 32.862 31.700 0.029 0.000 1.006 90 R N 0.777 121.308 120.500 0.051 0.000 2.133 90 R HA -0.252 4.089 4.340 0.003 0.000 0.245 90 R C 1.811 178.143 176.300 0.053 0.000 1.137 90 R CA 2.353 58.489 56.100 0.059 0.000 0.947 90 R CB -0.482 29.859 30.300 0.068 0.000 0.865 90 R HN 0.423 nan 8.270 nan 0.000 0.437 91 E N -0.021 120.203 120.200 0.040 0.000 2.130 91 E HA -0.203 4.148 4.350 0.003 0.000 0.196 91 E C 1.742 178.363 176.600 0.034 0.000 0.998 91 E CA 1.639 58.060 56.400 0.034 0.000 0.806 91 E CB -0.289 29.422 29.700 0.018 0.000 0.738 91 E HN 0.538 nan 8.360 nan 0.000 0.459 92 A N 0.307 123.142 122.820 0.024 0.000 1.897 92 A HA 0.061 4.382 4.320 0.003 0.000 0.215 92 A C 2.455 180.106 177.584 0.111 0.000 1.181 92 A CA 1.450 53.499 52.037 0.020 0.000 0.620 92 A CB -0.999 17.982 19.000 -0.031 0.000 0.821 92 A HN 0.346 nan 8.150 nan 0.000 0.443 93 G N -0.440 108.425 108.800 0.109 0.000 2.408 93 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 93 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 93 G C 1.412 176.346 174.900 0.056 0.000 1.150 93 G CA 0.958 46.086 45.100 0.047 0.000 0.776 93 G HN 0.638 nan 8.290 nan 0.000 0.542 94 E N 0.352 120.591 120.200 0.065 0.000 2.106 94 E HA 0.024 4.376 4.350 0.003 0.000 0.192 94 E C 2.874 179.518 176.600 0.074 0.000 0.984 94 E CA 0.691 57.128 56.400 0.062 0.000 0.806 94 E CB -0.098 29.635 29.700 0.055 0.000 0.750 94 E HN 0.414 nan 8.360 nan 0.000 0.458 95 A N 0.790 123.668 122.820 0.096 0.000 1.968 95 A HA -0.122 4.200 4.320 0.003 0.000 0.217 95 A C 0.872 178.545 177.584 0.149 0.000 1.169 95 A CA 0.249 52.358 52.037 0.120 0.000 0.638 95 A CB -0.537 18.549 19.000 0.143 0.000 0.812 95 A HN 0.341 nan 8.150 nan 0.000 0.446 96 Y N 1.858 122.159 120.300 0.002 0.000 2.721 96 Y HA 0.100 4.651 4.550 0.002 0.000 0.329 96 Y C 0.445 176.304 175.900 -0.069 0.000 1.211 96 Y CA 0.626 58.688 58.100 -0.063 0.000 1.512 96 Y CB 0.581 38.912 38.460 -0.216 0.000 1.249 96 Y HN 0.496 nan 8.280 nan 0.000 0.549 97 D N 4.272 124.352 120.400 -0.534 0.000 2.602 97 D HA 0.004 4.646 4.640 0.003 0.000 0.265 97 D C -0.585 175.544 176.300 -0.285 0.000 1.454 97 D CA -0.318 53.486 54.000 -0.327 0.000 0.795 97 D CB -0.770 39.964 40.800 -0.110 0.000 1.140 97 D HN 0.166 nan 8.370 nan 0.000 0.486 98 F N 1.370 120.850 119.950 -0.782 0.000 2.539 98 F HA 0.323 4.851 4.527 0.003 0.000 0.340 98 F C 1.224 176.853 175.800 -0.286 0.000 1.185 98 F CA -0.764 56.977 58.000 -0.431 0.000 1.333 98 F CB 0.412 39.189 39.000 -0.372 0.000 1.152 98 F HN -0.100 nan 8.300 nan 0.000 0.602 99 I N 4.316 124.882 120.570 -0.006 0.000 2.474 99 I HA 0.233 4.405 4.170 0.003 0.000 0.294 99 I C -1.813 174.299 176.117 -0.009 0.000 1.005 99 I CA -1.657 59.584 61.300 -0.098 0.000 1.113 99 I CB 2.638 40.463 38.000 -0.292 0.000 1.289 99 I HN 0.325 nan 8.210 nan 0.000 0.436 100 P HA 0.070 nan 4.420 nan 0.000 0.263 100 P C 1.003 178.417 177.300 0.190 0.000 1.448 100 P CA 0.069 63.211 63.100 0.071 0.000 0.983 100 P CB -0.043 31.732 31.700 0.125 0.000 1.481 101 T N -2.268 112.397 114.554 0.185 0.000 2.946 101 T HA -0.114 4.238 4.350 0.003 0.000 0.271 101 T C 1.516 176.261 174.700 0.075 0.000 1.104 101 T CA 1.567 63.759 62.100 0.155 0.000 1.114 101 T CB -1.010 68.040 68.868 0.303 0.000 0.867 101 T HN 0.243 nan 8.240 nan 0.000 0.513 102 S N -0.071 115.670 115.700 0.068 0.000 2.575 102 S HA 0.496 4.968 4.470 0.003 0.000 0.237 102 S C 0.240 174.861 174.600 0.035 0.000 0.975 102 S CA -0.871 57.347 58.200 0.030 0.000 0.960 102 S CB -0.457 62.712 63.200 -0.052 0.000 0.822 102 S HN 0.463 nan 8.310 nan 0.000 0.472 103 M N 1.480 121.138 119.600 0.098 0.000 2.662 103 M HA 0.566 5.048 4.480 0.003 0.000 0.310 103 M C -1.229 175.185 176.300 0.190 0.000 1.204 103 M CA -0.664 54.698 55.300 0.104 0.000 0.891 103 M CB 1.605 34.236 32.600 0.051 0.000 1.732 103 M HN -0.018 nan 8.290 nan 0.000 0.467 104 D N 1.151 121.622 120.400 0.118 0.000 2.299 104 D HA 0.534 5.176 4.640 0.003 0.000 0.243 104 D C -2.536 173.725 176.300 -0.064 0.000 0.982 104 D CA -1.252 52.794 54.000 0.077 0.000 0.924 104 D CB 1.598 42.489 40.800 0.152 0.000 1.238 104 D HN 0.145 nan 8.370 nan 0.000 0.484 105 P HA 0.115 nan 4.420 nan 0.000 0.272 105 P C -1.640 175.598 177.300 -0.103 0.000 1.230 105 P CA -0.796 62.120 63.100 -0.307 0.000 0.788 105 P CB 0.355 31.657 31.700 -0.663 0.000 0.949 106 P HA -0.074 nan 4.420 nan 0.000 0.227 106 P C 1.258 178.551 177.300 -0.011 0.000 1.161 106 P CA 0.942 64.018 63.100 -0.040 0.000 0.788 106 P CB 0.184 31.881 31.700 -0.005 0.000 0.822 107 E N 0.859 121.079 120.200 0.033 0.000 2.114 107 E HA -0.268 4.083 4.350 0.003 0.000 0.199 107 E C 2.286 179.000 176.600 0.190 0.000 1.008 107 E CA 1.234 57.701 56.400 0.111 0.000 0.810 107 E CB -0.330 29.444 29.700 0.124 0.000 0.739 107 E HN 0.185 nan 8.360 nan 0.000 0.456 108 Q N 0.228 120.090 119.800 0.103 0.000 2.124 108 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 108 Q C 2.178 178.222 176.000 0.075 0.000 0.977 108 Q CA 1.184 57.053 55.803 0.110 0.000 0.850 108 Q CB -0.017 28.697 28.738 -0.040 0.000 0.901 108 Q HN 0.256 nan 8.270 nan 0.000 0.429 109 R N 0.245 120.731 120.500 -0.023 0.000 2.136 109 R HA -0.223 4.118 4.340 0.003 0.000 0.242 109 R C 2.251 178.521 176.300 -0.049 0.000 1.131 109 R CA 2.068 58.135 56.100 -0.057 0.000 0.937 109 R CB -0.739 29.517 30.300 -0.073 0.000 0.863 109 R HN 0.535 nan 8.270 nan 0.000 0.435 110 Q N -0.570 119.177 119.800 -0.088 0.000 2.079 110 Q HA -0.108 4.233 4.340 0.003 0.000 0.200 110 Q C 2.189 178.066 176.000 -0.205 0.000 0.974 110 Q CA 1.332 57.017 55.803 -0.196 0.000 0.840 110 Q CB -0.182 28.353 28.738 -0.338 0.000 0.898 110 Q HN 0.305 nan 8.270 nan 0.000 0.430 111 F N 0.637 120.568 119.950 -0.032 0.000 2.234 111 F HA -0.109 4.419 4.527 0.002 0.000 0.299 111 F C 2.552 178.339 175.800 -0.022 0.000 1.087 111 F CA 1.015 59.002 58.000 -0.021 0.000 1.340 111 F CB -0.230 38.763 39.000 -0.011 0.000 1.031 111 F HN 0.008 nan 8.300 nan 0.000 0.500 112 R N 0.525 121.105 120.500 0.133 0.000 2.090 112 R HA -0.071 4.271 4.340 0.003 0.000 0.228 112 R C 2.302 178.614 176.300 0.020 0.000 1.110 112 R CA 1.119 57.254 56.100 0.058 0.000 0.973 112 R CB -0.384 29.913 30.300 -0.004 0.000 0.869 112 R HN 0.225 nan 8.270 nan 0.000 0.440 113 A N 1.117 123.932 122.820 -0.008 0.000 1.930 113 A HA -0.143 4.178 4.320 0.003 0.000 0.217 113 A C 1.977 179.551 177.584 -0.017 0.000 1.175 113 A CA 1.028 53.050 52.037 -0.024 0.000 0.627 113 A CB -0.466 18.506 19.000 -0.048 0.000 0.815 113 A HN 0.373 nan 8.150 nan 0.000 0.443 114 L N -0.273 120.942 121.223 -0.013 0.000 2.027 114 L HA 0.029 4.370 4.340 0.003 0.000 0.206 114 L C 2.665 179.546 176.870 0.018 0.000 1.074 114 L CA 2.157 56.994 54.840 -0.005 0.000 0.745 114 L CB -0.893 41.164 42.059 -0.004 0.000 0.898 114 L HN 0.315 nan 8.230 nan 0.000 0.433 115 A N -0.464 122.381 122.820 0.043 0.000 1.972 115 A HA -0.275 4.046 4.320 0.003 0.000 0.219 115 A C 2.156 179.756 177.584 0.027 0.000 1.169 115 A CA 1.814 53.877 52.037 0.044 0.000 0.635 115 A CB -1.051 17.985 19.000 0.060 0.000 0.810 115 A HN 0.630 nan 8.150 nan 0.000 0.446 116 N N -0.171 118.540 118.700 0.018 0.000 2.289 116 N HA -0.174 4.568 4.740 0.003 0.000 0.184 116 N C 1.769 177.284 175.510 0.007 0.000 1.016 116 N CA 1.684 54.741 53.050 0.013 0.000 0.872 116 N CB -0.314 38.176 38.487 0.005 0.000 0.973 116 N HN 0.652 nan 8.380 nan 0.000 0.433 117 Q N -0.754 119.046 119.800 0.001 0.000 2.224 117 Q HA -0.047 4.294 4.340 0.003 0.000 0.203 117 Q C 1.714 177.710 176.000 -0.006 0.000 0.970 117 Q CA 1.393 57.191 55.803 -0.007 0.000 0.865 117 Q CB 0.194 28.924 28.738 -0.013 0.000 0.922 117 Q HN 0.490 nan 8.270 nan 0.000 0.445 118 V N -3.024 116.890 119.914 0.000 0.000 3.590 118 V HA 0.084 4.205 4.120 0.003 0.000 0.265 118 V C 1.420 177.514 176.094 0.000 0.000 1.239 118 V CA 0.514 62.812 62.300 -0.005 0.000 1.117 118 V CB 0.509 32.331 31.823 -0.002 0.000 0.818 118 V HN 0.230 nan 8.190 nan 0.000 0.451 119 V N -2.809 117.113 119.914 0.012 0.000 3.382 119 V HA 0.674 4.796 4.120 0.003 0.000 0.296 119 V C 1.089 177.203 176.094 0.032 0.000 1.529 119 V CA 0.230 62.541 62.300 0.018 0.000 1.048 119 V CB -0.584 31.255 31.823 0.026 0.000 0.878 119 V HN 0.421 nan 8.190 nan 0.000 0.442 120 G N 0.073 108.892 108.800 0.031 0.000 2.716 120 G HA2 0.270 4.232 3.960 0.003 0.000 0.251 120 G HA3 0.270 4.232 3.960 0.003 0.000 0.251 120 G C 0.561 175.478 174.900 0.028 0.000 1.224 120 G CA 0.369 45.502 45.100 0.054 0.000 0.891 120 G HN 0.227 nan 8.290 nan 0.000 0.561 121 M N 1.250 120.834 119.600 -0.027 0.000 2.089 121 M HA -0.075 4.407 4.480 0.003 0.000 0.257 121 M C -0.155 176.100 176.300 -0.076 0.000 1.071 121 M CA 2.034 57.252 55.300 -0.136 0.000 1.096 121 M CB -1.168 31.221 32.600 -0.351 0.000 1.330 121 M HN 0.349 nan 8.290 nan 0.000 0.403 122 P HA -0.158 nan 4.420 nan 0.000 0.216 122 P C 1.742 179.024 177.300 -0.029 0.000 1.153 122 P CA 1.587 64.661 63.100 -0.044 0.000 0.858 122 P CB -0.188 31.489 31.700 -0.039 0.000 0.789 123 V N -0.830 119.071 119.914 -0.022 0.000 2.515 123 V HA -0.179 3.942 4.120 0.003 0.000 0.250 123 V C 2.418 178.505 176.094 -0.012 0.000 1.058 123 V CA 1.531 63.820 62.300 -0.017 0.000 1.064 123 V CB -1.109 30.705 31.823 -0.014 0.000 0.675 123 V HN -0.023 nan 8.190 nan 0.000 0.461 124 V N 0.289 120.200 119.914 -0.006 0.000 2.261 124 V HA -0.268 3.853 4.120 0.003 0.000 0.246 124 V C 2.268 178.364 176.094 0.003 0.000 1.047 124 V CA 2.253 64.556 62.300 0.005 0.000 1.015 124 V CB -0.760 31.076 31.823 0.021 0.000 0.642 124 V HN 0.559 nan 8.190 nan 0.000 0.446 125 D N -0.096 120.300 120.400 -0.006 0.000 2.265 125 D HA -0.167 4.474 4.640 0.003 0.000 0.208 125 D C 2.123 178.423 176.300 -0.001 0.000 0.977 125 D CA 1.165 55.163 54.000 -0.003 0.000 0.871 125 D CB -0.128 40.664 40.800 -0.014 0.000 0.925 125 D HN 0.486 nan 8.370 nan 0.000 0.485 126 K N -0.293 120.103 120.400 -0.006 0.000 2.262 126 K HA 0.034 4.356 4.320 0.003 0.000 0.200 126 K C 1.446 178.044 176.600 -0.004 0.000 1.049 126 K CA 0.145 56.428 56.287 -0.006 0.000 0.979 126 K CB 0.367 32.859 32.500 -0.013 0.000 0.773 126 K HN 0.019 nan 8.250 nan 0.000 0.474 127 L N 0.930 122.151 121.223 -0.003 0.000 2.567 127 L HA 0.067 4.409 4.340 0.003 0.000 0.225 127 L C 1.938 178.817 176.870 0.014 0.000 1.119 127 L CA 0.924 55.762 54.840 -0.003 0.000 0.871 127 L CB -0.179 41.869 42.059 -0.018 0.000 1.036 127 L HN 0.130 nan 8.230 nan 0.000 0.459 128 E N 0.884 121.099 120.200 0.024 0.000 2.130 128 E HA -0.283 4.069 4.350 0.003 0.000 0.196 128 E C 1.890 178.523 176.600 0.056 0.000 0.998 128 E CA 1.570 57.997 56.400 0.046 0.000 0.806 128 E CB 0.003 29.729 29.700 0.044 0.000 0.738 128 E HN 0.683 nan 8.360 nan 0.000 0.459 129 N N 0.502 119.226 118.700 0.040 0.000 2.149 129 N HA -0.222 4.520 4.740 0.003 0.000 0.188 129 N C 1.637 177.179 175.510 0.053 0.000 1.019 129 N CA 1.018 54.093 53.050 0.043 0.000 0.857 129 N CB -0.372 38.132 38.487 0.028 0.000 0.997 129 N HN 0.116 nan 8.380 nan 0.000 0.426 130 R N 0.575 121.102 120.500 0.045 0.000 2.090 130 R HA 0.160 4.501 4.340 0.003 0.000 0.228 130 R C 2.446 178.799 176.300 0.089 0.000 1.110 130 R CA 0.374 56.504 56.100 0.050 0.000 0.973 130 R CB -0.488 29.825 30.300 0.022 0.000 0.869 130 R HN 0.398 nan 8.270 nan 0.000 0.440 131 I N 0.849 121.478 120.570 0.097 0.000 2.202 131 I HA -0.268 3.904 4.170 0.003 0.000 0.242 131 I C 2.834 179.123 176.117 0.286 0.000 1.091 131 I CA 1.200 62.608 61.300 0.179 0.000 1.368 131 I CB -0.367 37.715 38.000 0.136 0.000 1.058 131 I HN 0.137 nan 8.210 nan 0.000 0.410 132 Q N 1.071 120.983 119.800 0.187 0.000 2.079 132 Q HA -0.256 4.085 4.340 0.003 0.000 0.200 132 Q C 2.067 178.146 176.000 0.131 0.000 0.974 132 Q CA 1.768 57.665 55.803 0.157 0.000 0.840 132 Q CB -0.158 28.644 28.738 0.106 0.000 0.898 132 Q HN 0.553 nan 8.270 nan 0.000 0.430 133 E N 0.061 120.328 120.200 0.111 0.000 2.077 133 E HA -0.201 4.150 4.350 0.003 0.000 0.193 133 E C 2.127 178.789 176.600 0.104 0.000 0.989 133 E CA 1.065 57.517 56.400 0.086 0.000 0.800 133 E CB -0.186 29.554 29.700 0.066 0.000 0.746 133 E HN 0.286 nan 8.360 nan 0.000 0.452 134 L N 1.197 122.511 121.223 0.152 0.000 2.046 134 L HA -0.062 4.280 4.340 0.003 0.000 0.208 134 L C 2.406 179.377 176.870 0.168 0.000 1.077 134 L CA 2.205 57.152 54.840 0.178 0.000 0.747 134 L CB -0.846 41.364 42.059 0.252 0.000 0.896 134 L HN 0.195 nan 8.230 nan 0.000 0.432 135 A N -1.144 121.785 122.820 0.182 0.000 1.858 135 A HA -0.247 4.075 4.320 0.003 0.000 0.216 135 A C 2.403 180.044 177.584 0.094 0.000 1.190 135 A CA 1.916 53.970 52.037 0.029 0.000 0.617 135 A CB -1.515 17.479 19.000 -0.010 0.000 0.827 135 A HN 0.620 nan 8.150 nan 0.000 0.443 136 C N -1.012 118.329 119.300 0.068 0.000 2.413 136 C HA -0.082 4.380 4.460 0.003 0.000 0.276 136 C C 3.333 178.338 174.990 0.026 0.000 1.248 136 C CA 1.416 60.452 59.018 0.030 0.000 1.742 136 C CB -1.235 26.520 27.740 0.026 0.000 2.017 136 C HN 0.715 nan 8.230 nan 0.000 0.481 137 S N 0.347 116.074 115.700 0.046 0.000 2.348 137 S HA -0.120 4.352 4.470 0.003 0.000 0.221 137 S C 1.790 176.417 174.600 0.045 0.000 1.033 137 S CA 1.507 59.731 58.200 0.039 0.000 1.010 137 S CB -0.351 62.877 63.200 0.047 0.000 0.891 137 S HN 0.607 nan 8.310 nan 0.000 0.442 138 L N 0.762 122.027 121.223 0.071 0.000 2.012 138 L HA -0.108 4.233 4.340 0.003 0.000 0.210 138 L C 2.467 179.410 176.870 0.122 0.000 1.073 138 L CA 1.519 56.421 54.840 0.102 0.000 0.748 138 L CB -0.547 41.567 42.059 0.092 0.000 0.891 138 L HN 0.391 nan 8.230 nan 0.000 0.431 139 I N -0.545 120.078 120.570 0.089 0.000 2.202 139 I HA -0.253 3.919 4.170 0.003 0.000 0.242 139 I C 2.587 178.614 176.117 -0.150 0.000 1.091 139 I CA 1.018 62.251 61.300 -0.112 0.000 1.368 139 I CB -0.267 37.584 38.000 -0.248 0.000 1.058 139 I HN 0.229 nan 8.210 nan 0.000 0.410 140 E N 1.305 121.454 120.200 -0.086 0.000 2.160 140 E HA -0.217 4.134 4.350 0.003 0.000 0.195 140 E C 2.176 178.763 176.600 -0.021 0.000 0.991 140 E CA 1.795 58.155 56.400 -0.066 0.000 0.810 140 E CB -0.209 29.469 29.700 -0.036 0.000 0.742 140 E HN 0.512 nan 8.360 nan 0.000 0.466 141 S N -0.911 114.792 115.700 0.006 0.000 2.453 141 S HA -0.029 4.443 4.470 0.003 0.000 0.231 141 S C 1.923 176.558 174.600 0.057 0.000 1.005 141 S CA 0.757 58.976 58.200 0.032 0.000 0.949 141 S CB -0.223 63.001 63.200 0.040 0.000 0.774 141 S HN 0.324 nan 8.310 nan 0.000 0.510 142 L N 0.360 121.624 121.223 0.068 0.000 2.253 142 L HA 0.276 4.618 4.340 0.003 0.000 0.205 142 L C 2.891 179.922 176.870 0.268 0.000 1.078 142 L CA 0.377 55.315 54.840 0.163 0.000 0.805 142 L CB -0.479 41.705 42.059 0.209 0.000 0.963 142 L HN 0.246 nan 8.230 nan 0.000 0.459 143 R N 0.993 121.561 120.500 0.113 0.000 2.159 143 R HA -0.237 4.104 4.340 0.003 0.000 0.249 143 R C -0.578 175.920 176.300 0.331 0.000 1.136 143 R CA 2.443 58.635 56.100 0.153 0.000 0.951 143 R CB -1.241 29.014 30.300 -0.074 0.000 0.876 143 R HN 0.232 nan 8.270 nan 0.000 0.440 144 P HA -0.094 nan 4.420 nan 0.000 0.221 144 P C 0.637 177.966 177.300 0.048 0.000 1.150 144 P CA 1.189 64.350 63.100 0.101 0.000 0.800 144 P CB -0.023 31.707 31.700 0.050 0.000 0.787 145 Q N -1.184 118.638 119.800 0.037 0.000 2.170 145 Q HA -0.039 4.302 4.340 0.003 0.000 0.203 145 Q C 1.614 177.414 176.000 -0.333 0.000 0.976 145 Q CA 1.288 57.032 55.803 -0.098 0.000 0.858 145 Q CB -0.662 28.040 28.738 -0.061 0.000 0.907 145 Q HN 0.254 nan 8.270 nan 0.000 0.433 146 G N 1.149 109.550 108.800 -0.665 0.000 2.162 146 G HA2 -0.308 3.653 3.960 0.003 0.000 0.260 146 G HA3 -0.308 3.653 3.960 0.003 0.000 0.260 146 G C -0.049 173.871 174.900 -1.633 0.000 0.976 146 G CA 0.699 44.989 45.100 -1.349 0.000 0.655 146 G HN 0.473 nan 8.290 nan 0.000 0.533 147 Q N -1.802 117.139 119.800 -1.433 0.000 2.702 147 Q HA 0.635 4.977 4.340 0.003 0.000 0.289 147 Q C -0.370 175.483 176.000 -0.245 0.000 0.923 147 Q CA -0.702 54.632 55.803 -0.782 0.000 0.787 147 Q CB 1.639 30.164 28.738 -0.355 0.000 1.476 147 Q HN 1.638 nan 8.270 nan 0.000 0.402 148 C N -0.379 118.964 119.300 0.072 0.000 3.176 148 C HA 0.657 5.118 4.460 0.003 0.000 0.343 148 C C -1.865 173.254 174.990 0.216 0.000 1.332 148 C CA -0.791 58.356 59.018 0.215 0.000 1.200 148 C CB 1.060 29.060 27.740 0.433 0.000 1.440 148 C HN 1.014 nan 8.230 nan 0.000 0.458 149 N N 0.683 119.488 118.700 0.175 0.000 2.699 149 N HA 0.311 5.052 4.740 0.003 0.000 0.232 149 N C 0.111 175.725 175.510 0.173 0.000 1.027 149 N CA -1.163 51.976 53.050 0.149 0.000 0.920 149 N CB 0.172 38.711 38.487 0.086 0.000 1.148 149 N HN 0.759 nan 8.380 nan 0.000 0.509 150 F N 3.006 123.005 119.950 0.080 0.000 2.115 150 F HA -0.274 4.255 4.527 0.002 0.000 0.300 150 F C 1.738 177.569 175.800 0.052 0.000 1.092 150 F CA 1.934 59.959 58.000 0.042 0.000 1.245 150 F CB -0.363 38.563 39.000 -0.123 0.000 0.995 150 F HN 0.402 nan 8.300 nan 0.000 0.481 151 T N 0.047 114.627 114.554 0.043 0.000 2.708 151 T HA -0.181 4.171 4.350 0.003 0.000 0.266 151 T C 1.813 176.457 174.700 -0.093 0.000 1.037 151 T CA 1.684 63.755 62.100 -0.048 0.000 1.146 151 T CB -0.257 68.620 68.868 0.014 0.000 0.865 151 T HN 0.322 nan 8.240 nan 0.000 0.435 152 E N 0.977 121.155 120.200 -0.037 0.000 2.112 152 E HA -0.074 4.278 4.350 0.003 0.000 0.190 152 E C 1.805 178.386 176.600 -0.031 0.000 0.979 152 E CA 0.883 57.269 56.400 -0.025 0.000 0.814 152 E CB -0.156 29.548 29.700 0.007 0.000 0.762 152 E HN 0.492 nan 8.360 nan 0.000 0.460 153 D N -1.097 119.293 120.400 -0.016 0.000 2.289 153 D HA -0.053 4.589 4.640 0.003 0.000 0.207 153 D C 1.262 177.571 176.300 0.015 0.000 0.966 153 D CA 0.719 54.733 54.000 0.025 0.000 0.868 153 D CB 0.249 41.112 40.800 0.105 0.000 0.943 153 D HN 0.208 nan 8.370 nan 0.000 0.514 154 Y N 0.072 120.199 120.300 -0.288 0.000 3.087 154 Y HA 0.348 4.900 4.550 0.002 0.000 0.227 154 Y C 2.048 177.724 175.900 -0.372 0.000 1.015 154 Y CA 0.588 58.480 58.100 -0.347 0.000 1.399 154 Y CB -0.242 37.926 38.460 -0.487 0.000 1.483 154 Y HN -0.147 nan 8.280 nan 0.000 0.420 155 A N 0.924 123.464 122.820 -0.468 0.000 1.948 155 A HA -0.232 4.089 4.320 0.003 0.000 0.220 155 A C 1.866 179.402 177.584 -0.081 0.000 1.177 155 A CA 2.466 54.378 52.037 -0.209 0.000 0.636 155 A CB -0.626 18.258 19.000 -0.194 0.000 0.815 155 A HN 0.693 nan 8.150 nan 0.000 0.449 156 E N -1.073 119.063 120.200 -0.107 0.000 2.042 156 E HA -0.065 4.286 4.350 0.003 0.000 0.189 156 E C -0.522 176.046 176.600 -0.053 0.000 0.974 156 E CA 0.792 57.158 56.400 -0.058 0.000 0.806 156 E CB -0.644 29.026 29.700 -0.049 0.000 0.769 156 E HN 0.434 nan 8.360 nan 0.000 0.451 157 P HA -0.165 nan 4.420 nan 0.000 0.216 157 P C 1.097 178.378 177.300 -0.032 0.000 1.150 157 P CA 0.911 63.979 63.100 -0.054 0.000 0.837 157 P CB -0.021 31.639 31.700 -0.066 0.000 0.786 158 F N 2.152 121.908 119.950 -0.323 0.000 2.026 158 F HA -0.119 4.409 4.527 0.003 0.000 0.296 158 F C -0.815 174.911 175.800 -0.123 0.000 1.133 158 F CA 1.564 59.371 58.000 -0.321 0.000 1.188 158 F CB -1.990 36.666 39.000 -0.574 0.000 0.968 158 F HN 0.010 nan 8.300 nan 0.000 0.476 159 P HA -0.181 nan 4.420 nan 0.000 0.217 159 P C 2.369 179.625 177.300 -0.073 0.000 1.150 159 P CA 1.772 64.758 63.100 -0.191 0.000 0.832 159 P CB -0.233 31.431 31.700 -0.060 0.000 0.787 160 I N -0.532 120.023 120.570 -0.026 0.000 2.394 160 I HA -0.157 4.014 4.170 0.003 0.000 0.251 160 I C 2.620 178.777 176.117 0.068 0.000 1.136 160 I CA 1.083 62.404 61.300 0.034 0.000 1.425 160 I CB -0.019 37.986 38.000 0.008 0.000 1.079 160 I HN -0.212 nan 8.210 nan 0.000 0.425 161 R N 0.296 120.801 120.500 0.009 0.000 2.115 161 R HA -0.050 4.291 4.340 0.003 0.000 0.226 161 R C 2.215 178.505 176.300 -0.016 0.000 1.100 161 R CA 1.238 57.345 56.100 0.012 0.000 0.980 161 R CB -0.154 30.154 30.300 0.012 0.000 0.875 161 R HN 0.402 nan 8.270 nan 0.000 0.445 162 I N -0.108 120.416 120.570 -0.077 0.000 2.252 162 I HA -0.273 3.899 4.170 0.003 0.000 0.245 162 I C 2.077 178.174 176.117 -0.034 0.000 1.102 162 I CA 1.110 62.346 61.300 -0.107 0.000 1.385 162 I CB -0.205 37.651 38.000 -0.240 0.000 1.064 162 I HN 0.102 nan 8.210 nan 0.000 0.414 163 F N 1.443 121.342 119.950 -0.084 0.000 2.134 163 F HA -0.249 4.279 4.527 0.003 0.000 0.299 163 F C 2.477 178.265 175.800 -0.019 0.000 1.097 163 F CA 1.555 59.528 58.000 -0.046 0.000 1.264 163 F CB -0.113 38.866 39.000 -0.035 0.000 1.001 163 F HN -0.070 nan 8.300 nan 0.000 0.479 164 M N 0.139 119.731 119.600 -0.014 0.000 2.159 164 M HA -0.187 4.294 4.480 0.003 0.000 0.263 164 M C 2.311 178.521 176.300 -0.151 0.000 1.063 164 M CA 1.466 56.725 55.300 -0.069 0.000 1.110 164 M CB -1.544 31.084 32.600 0.048 0.000 1.374 164 M HN 0.270 nan 8.290 nan 0.000 0.411 165 L N 0.110 121.262 121.223 -0.118 0.000 2.005 165 L HA -0.201 4.140 4.340 0.003 0.000 0.207 165 L C 2.454 179.232 176.870 -0.152 0.000 1.072 165 L CA 0.901 55.678 54.840 -0.104 0.000 0.744 165 L CB -1.049 40.970 42.059 -0.067 0.000 0.895 165 L HN 0.306 nan 8.230 nan 0.000 0.433 166 L N -1.170 119.933 121.223 -0.201 0.000 2.141 166 L HA 0.021 4.362 4.340 0.003 0.000 0.209 166 L C 2.281 178.983 176.870 -0.279 0.000 1.094 166 L CA 1.874 56.591 54.840 -0.206 0.000 0.763 166 L CB -1.273 40.680 42.059 -0.176 0.000 0.908 166 L HN 0.045 nan 8.230 nan 0.000 0.437 167 A N -0.196 122.341 122.820 -0.472 0.000 2.251 167 A HA 0.474 4.795 4.320 0.003 0.000 0.209 167 A C 1.735 179.175 177.584 -0.240 0.000 1.187 167 A CA 0.374 52.137 52.037 -0.458 0.000 0.823 167 A CB -1.060 17.401 19.000 -0.898 0.000 0.846 167 A HN 0.919 nan 8.150 nan 0.000 0.486 168 G N -0.393 108.296 108.800 -0.185 0.000 2.295 168 G HA2 -0.213 3.748 3.960 0.003 0.000 0.287 168 G HA3 -0.213 3.748 3.960 0.003 0.000 0.287 168 G C -0.122 174.739 174.900 -0.065 0.000 1.055 168 G CA 0.583 45.622 45.100 -0.102 0.000 0.922 168 G HN 0.476 nan 8.290 nan 0.000 0.503 169 L N 0.619 121.809 121.223 -0.054 0.000 2.334 169 L HA 0.595 4.936 4.340 0.003 0.000 0.272 169 L C -1.457 175.439 176.870 0.042 0.000 1.020 169 L CA -2.470 52.387 54.840 0.028 0.000 0.812 169 L CB 1.853 43.980 42.059 0.113 0.000 1.264 169 L HN 0.008 nan 8.230 nan 0.000 0.439 170 P HA 0.068 nan 4.420 nan 0.000 0.275 170 P C -0.151 177.189 177.300 0.067 0.000 1.227 170 P CA -0.420 62.714 63.100 0.057 0.000 0.781 170 P CB 0.822 32.558 31.700 0.059 0.000 0.906 171 E N 2.186 122.415 120.200 0.048 0.000 2.204 171 E HA -0.220 4.132 4.350 0.003 0.000 0.195 171 E C 1.130 177.760 176.600 0.050 0.000 0.990 171 E CA 0.878 57.306 56.400 0.047 0.000 0.821 171 E CB -0.376 29.345 29.700 0.034 0.000 0.750 171 E HN 0.493 nan 8.360 nan 0.000 0.477 172 E N 1.322 121.551 120.200 0.050 0.000 2.409 172 E HA -0.188 4.164 4.350 0.003 0.000 0.198 172 E C 0.581 177.217 176.600 0.059 0.000 1.024 172 E CA 0.887 57.314 56.400 0.046 0.000 0.861 172 E CB -0.100 29.624 29.700 0.039 0.000 0.788 172 E HN 0.362 nan 8.360 nan 0.000 0.521 173 D N 0.804 121.253 120.400 0.082 0.000 2.350 173 D HA 0.140 4.781 4.640 0.003 0.000 0.213 173 D C 1.982 178.314 176.300 0.053 0.000 1.031 173 D CA -0.025 54.030 54.000 0.090 0.000 0.861 173 D CB 0.027 40.925 40.800 0.163 0.000 0.926 173 D HN 0.242 nan 8.370 nan 0.000 0.520 174 I N 1.618 122.220 120.570 0.053 0.000 2.118 174 I HA -0.237 3.934 4.170 0.003 0.000 0.241 174 I C -0.565 175.568 176.117 0.027 0.000 1.070 174 I CA 1.422 62.745 61.300 0.037 0.000 1.327 174 I CB -1.386 36.638 38.000 0.039 0.000 1.034 174 I HN -0.009 nan 8.210 nan 0.000 0.405 175 P HA -0.226 nan 4.420 nan 0.000 0.216 175 P C 1.520 178.872 177.300 0.086 0.000 1.153 175 P CA 1.702 64.834 63.100 0.053 0.000 0.858 175 P CB -0.085 31.642 31.700 0.044 0.000 0.789 176 H N -0.851 118.204 119.070 -0.025 0.000 2.389 176 H HA 0.006 4.564 4.556 0.003 0.000 0.299 176 H C 1.806 177.110 175.328 -0.040 0.000 1.081 176 H CA 1.295 57.326 56.048 -0.029 0.000 1.345 176 H CB -0.926 28.786 29.762 -0.082 0.000 1.393 176 H HN -0.017 nan 8.280 nan 0.000 0.520 177 L N 0.143 121.242 121.223 -0.206 0.000 2.072 177 L HA -0.125 4.217 4.340 0.003 0.000 0.205 177 L C 2.632 179.393 176.870 -0.182 0.000 1.079 177 L CA 1.493 56.160 54.840 -0.288 0.000 0.752 177 L CB -0.398 41.531 42.059 -0.217 0.000 0.906 177 L HN 0.288 nan 8.230 nan 0.000 0.436 178 K N -0.255 120.095 120.400 -0.084 0.000 2.063 178 K HA -0.282 4.039 4.320 0.003 0.000 0.208 178 K C 2.301 178.870 176.600 -0.052 0.000 1.048 178 K CA 1.771 58.026 56.287 -0.053 0.000 0.928 178 K CB -0.304 32.194 32.500 -0.003 0.000 0.713 178 K HN 0.134 nan 8.250 nan 0.000 0.442 179 Y N 1.581 121.799 120.300 -0.138 0.000 2.145 179 Y HA -0.192 4.359 4.550 0.003 0.000 0.286 179 Y C 1.843 177.645 175.900 -0.162 0.000 1.145 179 Y CA 1.665 59.690 58.100 -0.125 0.000 1.148 179 Y CB -0.261 38.138 38.460 -0.102 0.000 0.981 179 Y HN 0.007 nan 8.280 nan 0.000 0.507 180 L N -0.528 120.531 121.223 -0.274 0.000 2.046 180 L HA -0.239 4.103 4.340 0.003 0.000 0.208 180 L C 2.572 179.278 176.870 -0.273 0.000 1.077 180 L CA 2.014 56.661 54.840 -0.321 0.000 0.747 180 L CB -1.196 40.663 42.059 -0.333 0.000 0.896 180 L HN 0.383 nan 8.230 nan 0.000 0.432 181 T N -4.352 110.070 114.554 -0.219 0.000 2.867 181 T HA -0.162 4.190 4.350 0.003 0.000 0.268 181 T C 1.518 176.134 174.700 -0.139 0.000 1.057 181 T CA 1.145 63.155 62.100 -0.150 0.000 1.136 181 T CB -0.315 68.473 68.868 -0.133 0.000 0.874 181 T HN 0.204 nan 8.240 nan 0.000 0.466 182 D N 1.321 121.606 120.400 -0.193 0.000 2.178 182 D HA -0.064 4.577 4.640 0.003 0.000 0.202 182 D C 2.323 178.502 176.300 -0.202 0.000 0.974 182 D CA 0.833 54.725 54.000 -0.180 0.000 0.841 182 D CB -0.139 40.547 40.800 -0.191 0.000 0.953 182 D HN 0.417 nan 8.370 nan 0.000 0.478 183 Q N -0.357 119.266 119.800 -0.295 0.000 2.369 183 Q HA 0.062 4.404 4.340 0.003 0.000 0.206 183 Q C 1.433 177.389 176.000 -0.074 0.000 0.963 183 Q CA 0.320 55.984 55.803 -0.232 0.000 0.894 183 Q CB -0.150 28.397 28.738 -0.319 0.000 0.965 183 Q HN 0.411 nan 8.270 nan 0.000 0.475 184 M N -0.064 119.519 119.600 -0.028 0.000 2.719 184 M HA 0.082 4.564 4.480 0.003 0.000 0.247 184 M C 0.590 176.939 176.300 0.081 0.000 1.287 184 M CA 0.373 55.766 55.300 0.155 0.000 1.004 184 M CB 0.424 33.133 32.600 0.181 0.000 1.514 184 M HN 0.069 nan 8.290 nan 0.000 0.462 185 T N -1.347 113.202 114.554 -0.009 0.000 3.795 185 T HA 0.083 4.435 4.350 0.003 0.000 0.279 185 T C 0.150 174.814 174.700 -0.059 0.000 0.922 185 T CA -0.176 61.894 62.100 -0.050 0.000 0.705 185 T CB 0.217 69.062 68.868 -0.038 0.000 1.164 185 T HN 0.448 nan 8.240 nan 0.000 0.882 186 R N 2.340 122.802 120.500 -0.065 0.000 2.638 186 R HA 0.341 4.683 4.340 0.003 0.000 0.269 186 R C -2.872 173.381 176.300 -0.079 0.000 1.393 186 R CA -1.520 54.542 56.100 -0.064 0.000 1.531 186 R CB 1.276 31.542 30.300 -0.058 0.000 1.327 186 R HN 0.284 nan 8.270 nan 0.000 0.709 187 P HA 0.010 nan 4.420 nan 0.000 0.267 187 P C -0.533 176.739 177.300 -0.048 0.000 1.205 187 P CA 0.268 63.325 63.100 -0.072 0.000 0.765 187 P CB 1.139 32.811 31.700 -0.047 0.000 0.828 188 D N 1.724 122.100 120.400 -0.039 0.000 2.367 188 D HA 0.116 4.758 4.640 0.003 0.000 0.207 188 D C 1.421 177.732 176.300 0.019 0.000 1.034 188 D CA 0.622 54.625 54.000 0.005 0.000 0.861 188 D CB -0.152 40.676 40.800 0.047 0.000 0.943 188 D HN 0.580 nan 8.370 nan 0.000 0.515 189 G N -0.295 108.513 108.800 0.012 0.000 2.316 189 G HA2 -0.298 3.663 3.960 0.003 0.000 0.203 189 G HA3 -0.298 3.663 3.960 0.003 0.000 0.203 189 G C 1.388 176.311 174.900 0.038 0.000 0.999 189 G CA 0.284 45.396 45.100 0.020 0.000 0.649 189 G HN 0.231 nan 8.290 nan 0.000 0.489 190 S N 0.503 116.245 115.700 0.070 0.000 2.420 190 S HA 0.134 4.605 4.470 0.003 0.000 0.237 190 S C 0.996 175.642 174.600 0.076 0.000 1.023 190 S CA 1.903 60.163 58.200 0.100 0.000 0.991 190 S CB -0.367 62.959 63.200 0.210 0.000 0.792 190 S HN 1.150 nan 8.310 nan 0.000 0.488 191 M N -1.885 117.742 119.600 0.045 0.000 2.562 191 M HA 0.392 4.873 4.480 0.003 0.000 0.281 191 M C -1.118 175.187 176.300 0.008 0.000 1.195 191 M CA -0.661 54.655 55.300 0.026 0.000 0.888 191 M CB 1.934 34.550 32.600 0.027 0.000 1.731 191 M HN -0.192 nan 8.290 nan 0.000 0.493 192 T N 1.104 115.669 114.554 0.019 0.000 2.767 192 T HA 0.433 4.785 4.350 0.003 0.000 0.284 192 T C 0.528 175.273 174.700 0.076 0.000 0.973 192 T CA -0.177 61.950 62.100 0.046 0.000 0.996 192 T CB 0.372 69.270 68.868 0.049 0.000 0.927 192 T HN 0.658 nan 8.240 nan 0.000 0.456 193 F N 4.852 124.764 119.950 -0.062 0.000 2.130 193 F HA -0.436 4.093 4.527 0.003 0.000 0.263 193 F C 2.241 178.004 175.800 -0.062 0.000 1.091 193 F CA 3.125 61.083 58.000 -0.069 0.000 1.478 193 F CB -1.236 37.727 39.000 -0.061 0.000 0.869 193 F HN 0.737 nan 8.300 nan 0.000 0.481 194 A N -0.687 122.111 122.820 -0.037 0.000 1.917 194 A HA -0.271 4.050 4.320 0.003 0.000 0.219 194 A C 2.040 179.530 177.584 -0.156 0.000 1.182 194 A CA 2.154 54.114 52.037 -0.128 0.000 0.633 194 A CB -0.976 18.045 19.000 0.034 0.000 0.819 194 A HN 0.749 nan 8.150 nan 0.000 0.448 195 E N -0.358 119.789 120.200 -0.087 0.000 2.047 195 E HA -0.052 4.300 4.350 0.003 0.000 0.191 195 E C 2.344 178.878 176.600 -0.111 0.000 0.987 195 E CA 0.874 57.237 56.400 -0.061 0.000 0.799 195 E CB -0.326 29.366 29.700 -0.014 0.000 0.752 195 E HN 0.620 nan 8.360 nan 0.000 0.449 196 A N 1.889 124.609 122.820 -0.166 0.000 1.933 196 A HA -0.228 4.093 4.320 0.003 0.000 0.218 196 A C 2.086 179.486 177.584 -0.307 0.000 1.175 196 A CA 1.572 53.486 52.037 -0.205 0.000 0.628 196 A CB -0.371 18.499 19.000 -0.216 0.000 0.814 196 A HN 0.061 nan 8.150 nan 0.000 0.444 197 K N -0.561 119.553 120.400 -0.477 0.000 2.002 197 K HA -0.178 4.144 4.320 0.003 0.000 0.209 197 K C 1.936 178.186 176.600 -0.583 0.000 1.048 197 K CA 1.530 57.425 56.287 -0.653 0.000 0.930 197 K CB -0.134 31.898 32.500 -0.780 0.000 0.714 197 K HN 0.353 nan 8.250 nan 0.000 0.438 198 E N 0.356 120.403 120.200 -0.255 0.000 2.085 198 E HA -0.184 4.168 4.350 0.003 0.000 0.194 198 E C 1.935 178.544 176.600 0.015 0.000 0.994 198 E CA 1.226 57.620 56.400 -0.009 0.000 0.801 198 E CB -0.338 29.387 29.700 0.042 0.000 0.743 198 E HN 0.425 nan 8.360 nan 0.000 0.453 199 A N 1.229 124.030 122.820 -0.031 0.000 1.908 199 A HA -0.185 4.136 4.320 0.003 0.000 0.218 199 A C 2.255 179.874 177.584 0.059 0.000 1.181 199 A CA 1.465 53.525 52.037 0.038 0.000 0.627 199 A CB -0.608 18.403 19.000 0.019 0.000 0.818 199 A HN 0.250 nan 8.150 nan 0.000 0.445 200 L N -1.564 119.619 121.223 -0.067 0.000 2.027 200 L HA -0.106 4.235 4.340 0.003 0.000 0.206 200 L C 2.299 179.259 176.870 0.149 0.000 1.074 200 L CA 1.865 56.689 54.840 -0.027 0.000 0.745 200 L CB -0.926 41.013 42.059 -0.201 0.000 0.898 200 L HN 0.453 nan 8.230 nan 0.000 0.433 201 Y N 0.181 120.534 120.300 0.089 0.000 2.181 201 Y HA -0.204 4.348 4.550 0.002 0.000 0.288 201 Y C 2.494 178.445 175.900 0.084 0.000 1.146 201 Y CA 1.095 59.240 58.100 0.076 0.000 1.164 201 Y CB -1.149 37.339 38.460 0.046 0.000 0.982 201 Y HN 0.286 nan 8.280 nan 0.000 0.515 202 D N -1.281 119.273 120.400 0.256 0.000 2.149 202 D HA -0.230 4.412 4.640 0.003 0.000 0.198 202 D C 2.020 178.435 176.300 0.191 0.000 0.990 202 D CA 1.337 55.447 54.000 0.184 0.000 0.839 202 D CB -0.677 40.218 40.800 0.159 0.000 0.948 202 D HN 0.425 nan 8.370 nan 0.000 0.460 203 Y N 0.878 121.248 120.300 0.117 0.000 2.263 203 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 203 Y C 2.004 177.967 175.900 0.105 0.000 1.130 203 Y CA 1.125 59.293 58.100 0.114 0.000 1.179 203 Y CB -0.159 38.379 38.460 0.130 0.000 0.998 203 Y HN -0.084 nan 8.280 nan 0.000 0.532 204 L N -0.788 120.484 121.223 0.082 0.000 2.127 204 L HA -0.100 4.242 4.340 0.003 0.000 0.203 204 L C 2.337 179.191 176.870 -0.026 0.000 1.080 204 L CA 0.724 55.563 54.840 -0.002 0.000 0.768 204 L CB -0.511 41.647 42.059 0.166 0.000 0.924 204 L HN 0.171 nan 8.230 nan 0.000 0.444 205 I N 0.485 121.070 120.570 0.024 0.000 2.113 205 I HA -0.273 3.898 4.170 0.003 0.000 0.242 205 I C -0.288 175.810 176.117 -0.031 0.000 1.064 205 I CA 1.869 63.168 61.300 -0.002 0.000 1.320 205 I CB -1.598 36.411 38.000 0.015 0.000 1.028 205 I HN 0.215 nan 8.210 nan 0.000 0.406 206 P HA -0.151 nan 4.420 nan 0.000 0.215 206 P C 1.856 179.111 177.300 -0.075 0.000 1.157 206 P CA 1.596 64.662 63.100 -0.057 0.000 0.868 206 P CB -0.042 31.620 31.700 -0.063 0.000 0.788 207 I N -1.548 118.950 120.570 -0.119 0.000 2.286 207 I HA -0.216 3.955 4.170 0.003 0.000 0.248 207 I C 2.258 178.334 176.117 -0.068 0.000 1.115 207 I CA 1.337 62.569 61.300 -0.113 0.000 1.392 207 I CB -0.641 37.257 38.000 -0.170 0.000 1.065 207 I HN -0.105 nan 8.210 nan 0.000 0.418 208 I N 0.539 121.077 120.570 -0.054 0.000 2.113 208 I HA -0.234 3.938 4.170 0.003 0.000 0.238 208 I C 2.646 178.745 176.117 -0.030 0.000 1.070 208 I CA 1.274 62.555 61.300 -0.033 0.000 1.332 208 I CB -0.523 37.464 38.000 -0.022 0.000 1.044 208 I HN 0.194 nan 8.210 nan 0.000 0.402 209 E N 0.617 120.799 120.200 -0.030 0.000 2.097 209 E HA -0.322 4.030 4.350 0.003 0.000 0.196 209 E C 2.034 178.619 176.600 -0.025 0.000 1.000 209 E CA 1.455 57.841 56.400 -0.025 0.000 0.804 209 E CB -0.447 29.239 29.700 -0.023 0.000 0.740 209 E HN 0.592 nan 8.360 nan 0.000 0.454 210 Q N 0.522 120.304 119.800 -0.031 0.000 2.172 210 Q HA -0.078 4.264 4.340 0.003 0.000 0.200 210 Q C 1.823 177.806 176.000 -0.028 0.000 0.964 210 Q CA 0.881 56.667 55.803 -0.030 0.000 0.855 210 Q CB 0.143 28.860 28.738 -0.035 0.000 0.918 210 Q HN 0.133 nan 8.270 nan 0.000 0.444 211 R N -0.481 120.000 120.500 -0.031 0.000 2.299 211 R HA 0.101 4.442 4.340 0.003 0.000 0.197 211 R C 2.025 178.310 176.300 -0.024 0.000 0.971 211 R CA 0.014 56.096 56.100 -0.029 0.000 1.030 211 R CB 0.163 30.443 30.300 -0.033 0.000 0.932 211 R HN 0.189 nan 8.270 nan 0.000 0.477 212 R N 1.038 121.524 120.500 -0.022 0.000 2.075 212 R HA -0.119 4.223 4.340 0.003 0.000 0.232 212 R C 2.170 178.459 176.300 -0.018 0.000 1.126 212 R CA 1.372 57.460 56.100 -0.019 0.000 0.963 212 R CB 0.027 30.317 30.300 -0.017 0.000 0.858 212 R HN 0.317 nan 8.270 nan 0.000 0.435 213 Q N 0.611 120.400 119.800 -0.018 0.000 2.297 213 Q HA -0.013 4.329 4.340 0.003 0.000 0.203 213 Q C 0.467 176.456 176.000 -0.017 0.000 0.931 213 Q CA 0.855 56.648 55.803 -0.017 0.000 0.885 213 Q CB 0.125 28.854 28.738 -0.015 0.000 0.991 213 Q HN -0.092 nan 8.270 nan 0.000 0.498 214 K N 3.239 123.628 120.400 -0.019 0.000 2.602 214 K HA 0.308 4.630 4.320 0.003 0.000 0.201 214 K C -2.563 174.024 176.600 -0.022 0.000 1.070 214 K CA -2.493 53.783 56.287 -0.019 0.000 1.026 214 K CB 0.868 33.357 32.500 -0.019 0.000 1.534 214 K HN 0.000 nan 8.250 nan 0.000 0.560 215 P HA 0.187 nan 4.420 nan 0.000 0.271 215 P C -0.089 177.196 177.300 -0.024 0.000 1.216 215 P CA -0.096 62.990 63.100 -0.023 0.000 0.776 215 P CB 1.641 33.328 31.700 -0.022 0.000 0.881 216 G N 0.868 109.651 108.800 -0.028 0.000 2.990 216 G HA2 0.472 4.434 3.960 0.003 0.000 0.208 216 G HA3 0.472 4.434 3.960 0.003 0.000 0.208 216 G C 0.461 175.343 174.900 -0.031 0.000 1.334 216 G CA -0.264 44.818 45.100 -0.029 0.000 1.024 216 G HN 0.470 nan 8.290 nan 0.000 0.574 217 T N -1.353 113.181 114.554 -0.033 0.000 3.105 217 T HA 0.194 4.545 4.350 0.003 0.000 0.253 217 T C 0.344 175.018 174.700 -0.043 0.000 1.047 217 T CA 0.185 62.264 62.100 -0.034 0.000 0.944 217 T CB -0.289 68.561 68.868 -0.030 0.000 1.016 217 T HN 0.566 nan 8.240 nan 0.000 0.544 218 D N 0.944 121.313 120.400 -0.051 0.000 2.383 218 D HA 0.375 5.016 4.640 0.003 0.000 0.248 218 D C 1.472 177.731 176.300 -0.068 0.000 1.170 218 D CA -0.216 53.741 54.000 -0.071 0.000 0.977 218 D CB 1.421 42.170 40.800 -0.085 0.000 1.120 218 D HN 0.082 nan 8.370 nan 0.000 0.481 219 A N 0.979 123.744 122.820 -0.091 0.000 1.883 219 A HA -0.179 4.143 4.320 0.003 0.000 0.217 219 A C 2.267 179.826 177.584 -0.043 0.000 1.186 219 A CA 1.219 53.215 52.037 -0.069 0.000 0.624 219 A CB -0.626 18.316 19.000 -0.098 0.000 0.822 219 A HN 0.629 nan 8.150 nan 0.000 0.444 220 I N 0.244 120.781 120.570 -0.055 0.000 2.163 220 I HA -0.188 3.983 4.170 0.003 0.000 0.243 220 I C 2.645 178.748 176.117 -0.024 0.000 1.085 220 I CA 1.836 63.120 61.300 -0.026 0.000 1.347 220 I CB -1.656 36.324 38.000 -0.033 0.000 1.044 220 I HN 0.244 nan 8.210 nan 0.000 0.408 221 S N 1.083 116.763 115.700 -0.035 0.000 2.359 221 S HA -0.148 4.323 4.470 0.003 0.000 0.224 221 S C 2.096 176.682 174.600 -0.023 0.000 1.035 221 S CA 1.346 59.528 58.200 -0.029 0.000 1.018 221 S CB -0.340 62.840 63.200 -0.033 0.000 0.876 221 S HN 0.359 nan 8.310 nan 0.000 0.448 222 I N 1.084 121.640 120.570 -0.023 0.000 2.179 222 I HA -0.154 4.018 4.170 0.003 0.000 0.242 222 I C 2.201 178.312 176.117 -0.010 0.000 1.088 222 I CA 0.996 62.285 61.300 -0.019 0.000 1.357 222 I CB -0.597 37.391 38.000 -0.019 0.000 1.051 222 I HN 0.150 nan 8.210 nan 0.000 0.409 223 V N 1.157 121.070 119.914 -0.002 0.000 2.343 223 V HA -0.282 3.840 4.120 0.003 0.000 0.247 223 V C 2.727 178.827 176.094 0.011 0.000 1.051 223 V CA 1.975 64.283 62.300 0.014 0.000 1.036 223 V CB -1.034 30.805 31.823 0.027 0.000 0.654 223 V HN 0.503 nan 8.190 nan 0.000 0.451 224 A N 0.131 122.951 122.820 0.001 0.000 1.972 224 A HA -0.165 4.157 4.320 0.003 0.000 0.219 224 A C 1.815 179.395 177.584 -0.008 0.000 1.169 224 A CA 1.687 53.721 52.037 -0.004 0.000 0.635 224 A CB -0.450 18.543 19.000 -0.012 0.000 0.810 224 A HN 0.613 nan 8.150 nan 0.000 0.446 225 N N 0.249 118.941 118.700 -0.013 0.000 2.276 225 N HA 0.102 4.843 4.740 0.003 0.000 0.212 225 N C 0.621 176.118 175.510 -0.022 0.000 1.127 225 N CA 0.523 53.563 53.050 -0.018 0.000 0.834 225 N CB 0.415 38.891 38.487 -0.020 0.000 1.014 225 N HN 0.405 nan 8.380 nan 0.000 0.491 226 G N 0.282 109.071 108.800 -0.020 0.000 2.539 226 G HA2 0.261 4.223 3.960 0.003 0.000 0.258 226 G HA3 0.261 4.223 3.960 0.003 0.000 0.258 226 G C -0.097 174.774 174.900 -0.049 0.000 1.202 226 G CA -0.184 44.896 45.100 -0.033 0.000 0.851 226 G HN 0.005 nan 8.290 nan 0.000 0.556 227 Q N -0.602 119.154 119.800 -0.074 0.000 2.353 227 Q HA 0.536 4.878 4.340 0.003 0.000 0.268 227 Q C -0.442 175.467 176.000 -0.151 0.000 1.045 227 Q CA -0.772 54.978 55.803 -0.089 0.000 0.811 227 Q CB 2.199 30.894 28.738 -0.071 0.000 1.305 227 Q HN 0.681 nan 8.270 nan 0.000 0.447 228 V N -0.960 118.846 119.914 -0.179 0.000 2.760 228 V HA 0.506 4.628 4.120 0.003 0.000 0.309 228 V C -0.031 175.952 176.094 -0.184 0.000 1.077 228 V CA -0.886 61.246 62.300 -0.281 0.000 0.910 228 V CB 1.575 33.063 31.823 -0.557 0.000 1.008 228 V HN 0.967 nan 8.190 nan 0.000 0.424 229 N N 2.716 121.317 118.700 -0.165 0.000 2.725 229 N HA -0.206 4.536 4.740 0.003 0.000 0.249 229 N C 1.120 176.588 175.510 -0.070 0.000 1.103 229 N CA 0.773 53.764 53.050 -0.098 0.000 0.707 229 N CB -1.083 37.360 38.487 -0.073 0.000 1.043 229 N HN 2.054 nan 8.380 nan 0.000 0.553 230 G N -0.458 108.298 108.800 -0.073 0.000 2.184 230 G HA2 -0.373 3.588 3.960 0.003 0.000 0.264 230 G HA3 -0.373 3.588 3.960 0.003 0.000 0.264 230 G C 0.102 174.974 174.900 -0.047 0.000 0.975 230 G CA 1.074 46.142 45.100 -0.054 0.000 0.642 230 G HN 0.762 nan 8.290 nan 0.000 0.536 231 R N -0.656 119.811 120.500 -0.054 0.000 2.808 231 R HA 0.780 5.121 4.340 0.003 0.000 0.272 231 R C -3.023 173.250 176.300 -0.046 0.000 0.995 231 R CA -2.415 53.660 56.100 -0.040 0.000 0.917 231 R CB 0.650 30.934 30.300 -0.027 0.000 1.217 231 R HN 0.076 nan 8.270 nan 0.000 0.471 232 P HA 0.014 nan 4.420 nan 0.000 0.268 232 P C -0.169 177.122 177.300 -0.015 0.000 1.204 232 P CA -0.153 62.931 63.100 -0.027 0.000 0.768 232 P CB 0.772 32.461 31.700 -0.019 0.000 0.842 233 I N 2.835 123.399 120.570 -0.011 0.000 2.813 233 I HA 0.009 4.181 4.170 0.003 0.000 0.287 233 I C 0.980 177.117 176.117 0.033 0.000 1.196 233 I CA 0.232 61.550 61.300 0.031 0.000 1.421 233 I CB 0.791 38.822 38.000 0.052 0.000 1.365 233 I HN 0.444 nan 8.210 nan 0.000 0.591 234 T N 2.320 116.905 114.554 0.051 0.000 2.874 234 T HA 0.208 4.560 4.350 0.003 0.000 0.281 234 T C 1.048 175.749 174.700 0.003 0.000 0.994 234 T CA -0.451 61.661 62.100 0.021 0.000 1.015 234 T CB 1.554 70.433 68.868 0.018 0.000 1.028 234 T HN 0.659 nan 8.240 nan 0.000 0.523 235 S N 0.440 116.129 115.700 -0.018 0.000 2.382 235 S HA -0.129 4.342 4.470 0.003 0.000 0.228 235 S C 1.663 176.218 174.600 -0.076 0.000 1.027 235 S CA 1.556 59.733 58.200 -0.038 0.000 0.991 235 S CB -0.652 62.525 63.200 -0.039 0.000 0.823 235 S HN 0.962 nan 8.310 nan 0.000 0.469 236 D N 1.101 121.453 120.400 -0.081 0.000 2.097 236 D HA -0.144 4.498 4.640 0.003 0.000 0.195 236 D C 1.924 178.141 176.300 -0.138 0.000 0.989 236 D CA 1.386 55.305 54.000 -0.135 0.000 0.827 236 D CB -0.100 40.642 40.800 -0.097 0.000 0.966 236 D HN 0.489 nan 8.370 nan 0.000 0.456 237 E N -0.045 120.119 120.200 -0.061 0.000 2.106 237 E HA -0.112 4.239 4.350 0.003 0.000 0.192 237 E C 2.180 178.766 176.600 -0.023 0.000 0.984 237 E CA 0.884 57.260 56.400 -0.040 0.000 0.806 237 E CB -0.181 29.594 29.700 0.125 0.000 0.750 237 E HN 0.360 nan 8.360 nan 0.000 0.458 238 A N 2.622 125.440 122.820 -0.004 0.000 1.877 238 A HA -0.264 4.058 4.320 0.003 0.000 0.216 238 A C 2.149 179.717 177.584 -0.027 0.000 1.186 238 A CA 2.047 54.087 52.037 0.003 0.000 0.620 238 A CB -0.541 18.460 19.000 0.002 0.000 0.822 238 A HN 0.262 nan 8.150 nan 0.000 0.443 239 K N -0.539 119.809 120.400 -0.087 0.000 2.097 239 K HA -0.109 4.212 4.320 0.003 0.000 0.205 239 K C 1.928 178.504 176.600 -0.039 0.000 1.050 239 K CA 1.405 57.640 56.287 -0.087 0.000 0.938 239 K CB -0.285 32.041 32.500 -0.289 0.000 0.718 239 K HN 0.362 nan 8.250 nan 0.000 0.442 240 R N 0.162 120.584 120.500 -0.130 0.000 2.148 240 R HA 0.046 4.388 4.340 0.003 0.000 0.227 240 R C 2.339 178.581 176.300 -0.098 0.000 1.103 240 R CA 1.457 57.553 56.100 -0.007 0.000 0.983 240 R CB -0.211 30.060 30.300 -0.048 0.000 0.874 240 R HN 0.336 nan 8.270 nan 0.000 0.451 241 M N -0.487 119.063 119.600 -0.084 0.000 2.248 241 M HA -0.093 4.389 4.480 0.003 0.000 0.265 241 M C 1.837 178.083 176.300 -0.090 0.000 1.079 241 M CA 1.343 56.598 55.300 -0.075 0.000 1.150 241 M CB 0.122 32.731 32.600 0.014 0.000 1.366 241 M HN 0.190 nan 8.290 nan 0.000 0.433 242 C N 0.700 119.981 119.300 -0.033 0.000 2.425 242 C HA -0.049 4.413 4.460 0.003 0.000 0.277 242 C C 2.737 177.680 174.990 -0.079 0.000 1.280 242 C CA 1.030 60.062 59.018 0.023 0.000 1.744 242 C CB -1.874 25.922 27.740 0.092 0.000 1.989 242 C HN 0.813 nan 8.230 nan 0.000 0.491 243 G N 0.343 109.018 108.800 -0.209 0.000 2.440 243 G HA2 -0.228 3.733 3.960 0.003 0.000 0.218 243 G HA3 -0.228 3.733 3.960 0.003 0.000 0.218 243 G C 1.513 175.938 174.900 -0.791 0.000 1.154 243 G CA 1.052 45.855 45.100 -0.495 0.000 0.767 243 G HN 0.474 nan 8.290 nan 0.000 0.552 244 L N 0.480 121.165 121.223 -0.898 0.000 2.056 244 L HA 0.164 4.505 4.340 0.003 0.000 0.207 244 L C 2.672 179.434 176.870 -0.179 0.000 1.078 244 L CA 1.210 55.757 54.840 -0.489 0.000 0.749 244 L CB -0.392 41.517 42.059 -0.251 0.000 0.901 244 L HN 0.202 nan 8.230 nan 0.000 0.433 245 L N -1.135 120.021 121.223 -0.110 0.000 2.127 245 L HA -0.213 4.129 4.340 0.003 0.000 0.211 245 L C 2.403 179.239 176.870 -0.056 0.000 1.089 245 L CA 0.969 55.831 54.840 0.037 0.000 0.757 245 L CB -0.644 41.522 42.059 0.177 0.000 0.899 245 L HN 0.394 nan 8.230 nan 0.000 0.434 246 L N -0.026 120.988 121.223 -0.349 0.000 2.034 246 L HA -0.082 4.260 4.340 0.003 0.000 0.203 246 L C 2.471 179.069 176.870 -0.453 0.000 1.074 246 L CA 1.844 56.142 54.840 -0.902 0.000 0.748 246 L CB -0.479 41.065 42.059 -0.858 0.000 0.905 246 L HN 0.114 nan 8.230 nan 0.000 0.439 247 V N -2.019 117.758 119.914 -0.229 0.000 2.667 247 V HA 0.071 4.193 4.120 0.003 0.000 0.252 247 V C 2.328 178.429 176.094 0.011 0.000 1.065 247 V CA 1.390 63.657 62.300 -0.056 0.000 1.083 247 V CB -1.953 29.947 31.823 0.129 0.000 0.692 247 V HN 0.438 nan 8.190 nan 0.000 0.468 248 G N 0.856 109.668 108.800 0.020 0.000 2.450 248 G HA2 -0.075 3.887 3.960 0.003 0.000 0.220 248 G HA3 -0.075 3.887 3.960 0.003 0.000 0.220 248 G C 1.358 176.293 174.900 0.057 0.000 1.130 248 G CA 0.818 45.960 45.100 0.070 0.000 0.760 248 G HN 0.878 nan 8.290 nan 0.000 0.557 249 G N -0.652 108.162 108.800 0.023 0.000 3.337 249 G HA2 0.430 4.392 3.960 0.003 0.000 0.246 249 G HA3 0.430 4.392 3.960 0.003 0.000 0.246 249 G C 1.198 176.111 174.900 0.022 0.000 1.131 249 G CA -0.246 44.877 45.100 0.038 0.000 0.773 249 G HN 0.364 nan 8.290 nan 0.000 0.544 250 L N -0.834 120.389 121.223 -0.000 0.000 2.370 250 L HA 0.192 4.534 4.340 0.003 0.000 0.191 250 L C 2.277 179.160 176.870 0.022 0.000 1.203 250 L CA 0.265 55.100 54.840 -0.008 0.000 0.825 250 L CB -0.383 41.644 42.059 -0.052 0.000 1.048 250 L HN -0.036 nan 8.230 nan 0.000 0.487 251 D N 0.240 120.651 120.400 0.019 0.000 2.154 251 D HA -0.224 4.418 4.640 0.003 0.000 0.190 251 D C 2.079 178.413 176.300 0.056 0.000 1.003 251 D CA 2.324 56.340 54.000 0.026 0.000 0.849 251 D CB -0.124 40.691 40.800 0.024 0.000 0.942 251 D HN 0.441 nan 8.370 nan 0.000 0.446 252 T N -1.709 112.891 114.554 0.076 0.000 2.652 252 T HA -0.158 4.194 4.350 0.003 0.000 0.267 252 T C 2.216 177.020 174.700 0.174 0.000 1.039 252 T CA 1.941 64.108 62.100 0.112 0.000 1.153 252 T CB -0.957 67.972 68.868 0.102 0.000 0.863 252 T HN 0.012 nan 8.240 nan 0.000 0.428 253 V N 1.531 121.543 119.914 0.163 0.000 2.307 253 V HA -0.133 3.989 4.120 0.003 0.000 0.245 253 V C 2.996 179.223 176.094 0.222 0.000 1.045 253 V CA 1.416 63.852 62.300 0.228 0.000 1.024 253 V CB -0.849 31.079 31.823 0.175 0.000 0.651 253 V HN 0.395 nan 8.190 nan 0.000 0.449 254 V N 0.885 120.876 119.914 0.128 0.000 2.252 254 V HA -0.309 3.813 4.120 0.003 0.000 0.249 254 V C 2.305 178.433 176.094 0.056 0.000 1.056 254 V CA 2.467 64.816 62.300 0.080 0.000 1.022 254 V CB -0.854 30.980 31.823 0.019 0.000 0.641 254 V HN 0.595 nan 8.190 nan 0.000 0.445 255 N N -0.806 117.909 118.700 0.025 0.000 2.216 255 N HA -0.111 4.630 4.740 0.003 0.000 0.183 255 N C 1.749 177.227 175.510 -0.054 0.000 1.017 255 N CA 1.389 54.371 53.050 -0.113 0.000 0.861 255 N CB -0.310 38.117 38.487 -0.099 0.000 0.986 255 N HN 0.529 nan 8.380 nan 0.000 0.428 256 F N 2.172 122.182 119.950 0.100 0.000 2.146 256 F HA -0.000 4.528 4.527 0.003 0.000 0.298 256 F C 2.127 178.021 175.800 0.157 0.000 1.096 256 F CA 0.903 59.026 58.000 0.204 0.000 1.275 256 F CB -0.397 38.688 39.000 0.141 0.000 1.008 256 F HN -0.104 nan 8.300 nan 0.000 0.480 257 L N -0.710 120.541 121.223 0.046 0.000 2.083 257 L HA -0.232 4.109 4.340 0.003 0.000 0.209 257 L C 2.512 179.348 176.870 -0.057 0.000 1.083 257 L CA 1.394 56.266 54.840 0.053 0.000 0.752 257 L CB -0.893 41.401 42.059 0.392 0.000 0.899 257 L HN 0.097 nan 8.230 nan 0.000 0.433 258 S N -0.460 115.227 115.700 -0.021 0.000 2.368 258 S HA -0.115 4.356 4.470 0.003 0.000 0.224 258 S C 1.773 176.153 174.600 -0.368 0.000 1.029 258 S CA 1.159 59.281 58.200 -0.129 0.000 0.988 258 S CB -0.302 62.800 63.200 -0.164 0.000 0.838 258 S HN 0.205 nan 8.310 nan 0.000 0.462 259 F N 2.280 121.970 119.950 -0.434 0.000 2.095 259 F HA -0.114 4.415 4.527 0.003 0.000 0.298 259 F C 2.803 178.057 175.800 -0.911 0.000 1.104 259 F CA 0.971 58.565 58.000 -0.677 0.000 1.232 259 F CB -1.096 37.495 39.000 -0.682 0.000 0.987 259 F HN 0.099 nan 8.300 nan 0.000 0.475 260 S N -0.350 114.968 115.700 -0.638 0.000 2.359 260 S HA -0.204 4.267 4.470 0.003 0.000 0.224 260 S C 2.103 176.503 174.600 -0.334 0.000 1.035 260 S CA 1.310 59.214 58.200 -0.494 0.000 1.018 260 S CB -0.285 62.635 63.200 -0.468 0.000 0.876 260 S HN 0.197 nan 8.310 nan 0.000 0.448 261 M N 1.174 120.474 119.600 -0.501 0.000 2.229 261 M HA -0.013 4.469 4.480 0.003 0.000 0.264 261 M C 2.186 178.279 176.300 -0.346 0.000 1.063 261 M CA 1.090 56.026 55.300 -0.606 0.000 1.114 261 M CB -1.182 30.564 32.600 -1.424 0.000 1.387 261 M HN 0.461 nan 8.290 nan 0.000 0.420 262 E N -0.168 119.852 120.200 -0.301 0.000 2.077 262 E HA -0.229 4.122 4.350 0.003 0.000 0.193 262 E C 1.977 178.516 176.600 -0.102 0.000 0.989 262 E CA 1.116 57.424 56.400 -0.153 0.000 0.800 262 E CB -0.194 29.454 29.700 -0.087 0.000 0.746 262 E HN 0.356 nan 8.360 nan 0.000 0.452 263 F N 1.410 121.198 119.950 -0.270 0.000 2.075 263 F HA -0.123 4.406 4.527 0.003 0.000 0.297 263 F C 1.921 177.647 175.800 -0.124 0.000 1.113 263 F CA 1.403 59.303 58.000 -0.168 0.000 1.218 263 F CB -0.308 38.600 39.000 -0.153 0.000 0.984 263 F HN -0.002 nan 8.300 nan 0.000 0.472 264 L N 0.057 121.149 121.223 -0.220 0.000 2.131 264 L HA -0.189 4.152 4.340 0.003 0.000 0.210 264 L C 2.726 179.326 176.870 -0.451 0.000 1.092 264 L CA 1.076 55.741 54.840 -0.291 0.000 0.759 264 L CB -1.142 40.913 42.059 -0.008 0.000 0.903 264 L HN 0.292 nan 8.230 nan 0.000 0.435 265 A N -0.023 122.615 122.820 -0.303 0.000 2.015 265 A HA -0.156 4.165 4.320 0.003 0.000 0.219 265 A C 2.118 179.529 177.584 -0.288 0.000 1.163 265 A CA 1.306 53.154 52.037 -0.315 0.000 0.646 265 A CB -0.186 18.823 19.000 0.015 0.000 0.806 265 A HN 0.357 nan 8.150 nan 0.000 0.448 266 K N -0.179 120.046 120.400 -0.293 0.000 2.374 266 K HA 0.189 4.510 4.320 0.003 0.000 0.196 266 K C -0.422 175.984 176.600 -0.322 0.000 1.023 266 K CA 0.180 56.320 56.287 -0.246 0.000 1.103 266 K CB 0.513 32.913 32.500 -0.166 0.000 0.848 266 K HN 0.237 nan 8.250 nan 0.000 0.528 267 S N 2.155 117.582 115.700 -0.454 0.000 2.259 267 S HA 0.158 4.629 4.470 0.003 0.000 0.181 267 S C -2.021 172.441 174.600 -0.229 0.000 1.589 267 S CA -1.005 56.966 58.200 -0.382 0.000 1.234 267 S CB 1.231 63.988 63.200 -0.740 0.000 1.119 267 S HN 0.048 nan 8.310 nan 0.000 0.458 268 P HA -0.176 nan 4.420 nan 0.000 0.218 268 P C 0.998 178.256 177.300 -0.069 0.000 1.148 268 P CA 1.242 64.258 63.100 -0.140 0.000 0.822 268 P CB 0.332 31.966 31.700 -0.110 0.000 0.784 269 E N -0.819 119.356 120.200 -0.042 0.000 2.110 269 E HA -0.199 4.153 4.350 0.003 0.000 0.193 269 E C 2.077 178.640 176.600 -0.062 0.000 0.988 269 E CA 1.064 57.434 56.400 -0.050 0.000 0.804 269 E CB -0.586 29.073 29.700 -0.068 0.000 0.745 269 E HN 0.495 nan 8.360 nan 0.000 0.458 270 H N 0.323 119.365 119.070 -0.048 0.000 2.395 270 H HA 0.053 4.611 4.556 0.003 0.000 0.299 270 H C 2.136 177.561 175.328 0.161 0.000 1.070 270 H CA 1.031 57.122 56.048 0.071 0.000 1.356 270 H CB 0.133 29.922 29.762 0.044 0.000 1.401 270 H HN 0.001 nan 8.280 nan 0.000 0.524 271 R N 0.106 120.686 120.500 0.133 0.000 2.070 271 R HA -0.182 4.159 4.340 0.003 0.000 0.233 271 R C 2.215 178.564 176.300 0.083 0.000 1.137 271 R CA 1.539 57.686 56.100 0.079 0.000 0.945 271 R CB -0.216 30.040 30.300 -0.074 0.000 0.845 271 R HN 0.254 nan 8.270 nan 0.000 0.430 272 Q N 1.159 120.983 119.800 0.040 0.000 2.181 272 Q HA -0.190 4.152 4.340 0.003 0.000 0.205 272 Q C 1.751 177.782 176.000 0.053 0.000 0.980 272 Q CA 1.696 57.519 55.803 0.032 0.000 0.862 272 Q CB -0.077 28.664 28.738 0.005 0.000 0.905 272 Q HN 0.350 nan 8.270 nan 0.000 0.429 273 E N -0.679 119.566 120.200 0.075 0.000 2.051 273 E HA -0.167 4.185 4.350 0.003 0.000 0.192 273 E C 1.750 178.425 176.600 0.125 0.000 0.991 273 E CA 1.187 57.646 56.400 0.099 0.000 0.799 273 E CB -0.113 29.667 29.700 0.133 0.000 0.748 273 E HN 0.441 nan 8.360 nan 0.000 0.449 274 L N 0.539 121.855 121.223 0.155 0.000 2.217 274 L HA -0.103 4.239 4.340 0.003 0.000 0.211 274 L C 2.385 179.297 176.870 0.069 0.000 1.107 274 L CA 0.512 55.410 54.840 0.097 0.000 0.783 274 L CB -0.221 41.891 42.059 0.088 0.000 0.919 274 L HN 0.236 nan 8.230 nan 0.000 0.442 275 I N -0.377 120.236 120.570 0.072 0.000 2.353 275 I HA -0.207 3.965 4.170 0.003 0.000 0.248 275 I C 2.227 178.369 176.117 0.041 0.000 1.119 275 I CA 1.219 62.551 61.300 0.054 0.000 1.417 275 I CB -0.124 37.906 38.000 0.050 0.000 1.078 275 I HN 0.259 nan 8.210 nan 0.000 0.421 276 E N 0.533 120.758 120.200 0.042 0.000 2.170 276 E HA 0.011 4.362 4.350 0.003 0.000 0.191 276 E C 0.434 177.054 176.600 0.034 0.000 0.981 276 E CA 0.467 56.887 56.400 0.033 0.000 0.830 276 E CB 0.361 30.079 29.700 0.029 0.000 0.775 276 E HN 0.201 nan 8.360 nan 0.000 0.470 277 R N 1.026 121.552 120.500 0.043 0.000 2.651 277 R HA 0.155 4.496 4.340 0.003 0.000 0.282 277 R C -2.104 174.217 176.300 0.035 0.000 1.565 277 R CA -1.774 54.350 56.100 0.040 0.000 1.661 277 R CB 0.443 30.773 30.300 0.050 0.000 1.189 277 R HN 0.109 nan 8.270 nan 0.000 0.621 278 P HA -0.199 nan 4.420 nan 0.000 0.219 278 P C 0.889 178.199 177.300 0.016 0.000 1.146 278 P CA 1.159 64.273 63.100 0.023 0.000 0.808 278 P CB 0.391 32.106 31.700 0.025 0.000 0.779 279 E N 1.064 121.276 120.200 0.020 0.000 2.401 279 E HA -0.174 4.178 4.350 0.003 0.000 0.199 279 E C 1.512 178.120 176.600 0.014 0.000 1.023 279 E CA 0.855 57.266 56.400 0.019 0.000 0.859 279 E CB -0.683 29.030 29.700 0.022 0.000 0.780 279 E HN 0.286 nan 8.360 nan 0.000 0.523 280 R N 0.120 120.625 120.500 0.008 0.000 2.317 280 R HA 0.306 4.648 4.340 0.003 0.000 0.208 280 R C 2.242 178.499 176.300 -0.072 0.000 0.914 280 R CA 0.004 56.099 56.100 -0.007 0.000 1.060 280 R CB -0.070 30.245 30.300 0.025 0.000 1.015 280 R HN 0.179 nan 8.270 nan 0.000 0.498 281 I N 1.306 121.838 120.570 -0.063 0.000 2.208 281 I HA -0.213 3.958 4.170 0.003 0.000 0.245 281 I C -0.838 175.241 176.117 -0.063 0.000 1.097 281 I CA 1.404 62.650 61.300 -0.090 0.000 1.363 281 I CB -0.800 37.184 38.000 -0.027 0.000 1.051 281 I HN 0.058 nan 8.210 nan 0.000 0.413 282 P HA -0.122 nan 4.420 nan 0.000 0.218 282 P C 1.427 178.737 177.300 0.016 0.000 1.149 282 P CA 1.543 64.655 63.100 0.020 0.000 0.817 282 P CB 0.033 31.754 31.700 0.035 0.000 0.785 283 A N -0.043 122.774 122.820 -0.004 0.000 1.929 283 A HA -0.018 4.304 4.320 0.003 0.000 0.216 283 A C 2.273 179.848 177.584 -0.015 0.000 1.176 283 A CA 1.729 53.778 52.037 0.019 0.000 0.628 283 A CB -1.517 17.506 19.000 0.038 0.000 0.816 283 A HN 0.169 nan 8.150 nan 0.000 0.444 284 A N -0.858 121.839 122.820 -0.204 0.000 1.933 284 A HA -0.215 4.106 4.320 0.003 0.000 0.218 284 A C 2.390 179.889 177.584 -0.141 0.000 1.175 284 A CA 1.688 53.398 52.037 -0.545 0.000 0.628 284 A CB -1.451 16.817 19.000 -1.220 0.000 0.814 284 A HN 0.872 nan 8.150 nan 0.000 0.444 285 C N -0.609 118.667 119.300 -0.041 0.000 2.413 285 C HA -0.128 4.334 4.460 0.003 0.000 0.276 285 C C 2.576 177.641 174.990 0.126 0.000 1.236 285 C CA 1.881 60.959 59.018 0.101 0.000 1.735 285 C CB -1.031 26.775 27.740 0.110 0.000 2.031 285 C HN 0.674 nan 8.230 nan 0.000 0.474 286 E N 0.634 120.895 120.200 0.102 0.000 2.106 286 E HA -0.173 4.178 4.350 0.003 0.000 0.192 286 E C 2.049 178.704 176.600 0.092 0.000 0.984 286 E CA 1.742 58.213 56.400 0.117 0.000 0.806 286 E CB -0.367 29.420 29.700 0.145 0.000 0.750 286 E HN 0.787 nan 8.360 nan 0.000 0.458 287 E N -0.085 120.186 120.200 0.118 0.000 2.106 287 E HA -0.100 4.251 4.350 0.003 0.000 0.192 287 E C 1.865 178.498 176.600 0.056 0.000 0.984 287 E CA 1.015 57.478 56.400 0.105 0.000 0.806 287 E CB -0.269 29.566 29.700 0.225 0.000 0.750 287 E HN 0.339 nan 8.360 nan 0.000 0.458 288 L N -0.033 121.297 121.223 0.178 0.000 2.093 288 L HA -0.092 4.250 4.340 0.003 0.000 0.208 288 L C 2.471 179.548 176.870 0.345 0.000 1.085 288 L CA 0.702 55.711 54.840 0.282 0.000 0.755 288 L CB -0.355 41.964 42.059 0.434 0.000 0.904 288 L HN 0.212 nan 8.230 nan 0.000 0.435 289 L N -0.437 120.883 121.223 0.161 0.000 2.131 289 L HA -0.213 4.129 4.340 0.003 0.000 0.210 289 L C 2.862 179.484 176.870 -0.414 0.000 1.092 289 L CA 1.136 55.815 54.840 -0.269 0.000 0.759 289 L CB -0.390 41.328 42.059 -0.567 0.000 0.903 289 L HN 0.281 nan 8.230 nan 0.000 0.435 290 R N 0.132 120.430 120.500 -0.336 0.000 2.055 290 R HA -0.174 4.167 4.340 0.003 0.000 0.226 290 R C 2.469 178.590 176.300 -0.298 0.000 1.135 290 R CA 1.209 57.128 56.100 -0.302 0.000 0.959 290 R CB -0.070 30.163 30.300 -0.111 0.000 0.854 290 R HN 0.053 nan 8.270 nan 0.000 0.431 291 R N -0.028 120.240 120.500 -0.385 0.000 2.092 291 R HA -0.075 4.267 4.340 0.003 0.000 0.231 291 R C 0.520 176.289 176.300 -0.884 0.000 1.119 291 R CA 1.523 57.203 56.100 -0.701 0.000 0.970 291 R CB -0.210 29.458 30.300 -1.053 0.000 0.864 291 R HN 0.222 nan 8.270 nan 0.000 0.440 292 F N 0.283 120.116 119.950 -0.195 0.000 2.923 292 F HA 0.433 4.962 4.527 0.003 0.000 0.314 292 F C 0.376 176.037 175.800 -0.231 0.000 1.196 292 F CA -0.597 57.209 58.000 -0.324 0.000 1.320 292 F CB -0.150 38.656 39.000 -0.324 0.000 0.953 292 F HN -0.144 nan 8.300 nan 0.000 0.505 293 S N 1.600 117.200 115.700 -0.168 0.000 2.563 293 S HA 0.250 4.721 4.470 0.003 0.000 0.284 293 S C 0.957 175.425 174.600 -0.220 0.000 1.331 293 S CA -0.005 58.068 58.200 -0.212 0.000 1.047 293 S CB 0.454 63.493 63.200 -0.268 0.000 0.859 293 S HN 0.565 nan 8.310 nan 0.000 0.514 294 L N 2.176 123.300 121.223 -0.164 0.000 3.515 294 L HA 0.564 4.905 4.340 0.003 0.000 0.322 294 L C -0.784 175.985 176.870 -0.167 0.000 1.225 294 L CA -0.529 54.230 54.840 -0.135 0.000 1.104 294 L CB 0.186 42.325 42.059 0.134 0.000 1.506 294 L HN 0.332 nan 8.230 nan 0.000 0.624 295 V N 1.866 121.673 119.914 -0.177 0.000 2.617 295 V HA 0.825 4.946 4.120 0.003 0.000 0.298 295 V C 0.358 176.339 176.094 -0.189 0.000 1.048 295 V CA 0.128 62.342 62.300 -0.142 0.000 0.964 295 V CB 1.453 33.231 31.823 -0.075 0.000 1.004 295 V HN 0.343 nan 8.190 nan 0.000 0.466 296 A N 3.122 125.861 122.820 -0.136 0.000 2.872 296 A HA 0.634 4.955 4.320 0.003 0.000 0.305 296 A C -0.706 176.906 177.584 0.047 0.000 1.171 296 A CA -0.661 51.327 52.037 -0.081 0.000 0.782 296 A CB 0.372 19.225 19.000 -0.245 0.000 1.329 296 A HN 0.846 nan 8.150 nan 0.000 0.432 297 D N 1.006 121.486 120.400 0.133 0.000 2.666 297 D HA 0.856 5.497 4.640 0.003 0.000 0.252 297 D C 0.523 176.943 176.300 0.200 0.000 1.143 297 D CA 0.053 54.173 54.000 0.201 0.000 1.096 297 D CB 1.234 42.212 40.800 0.297 0.000 1.260 297 D HN 0.684 nan 8.370 nan 0.000 0.633 298 G N -1.780 107.123 108.800 0.172 0.000 2.871 298 G HA2 0.600 4.562 3.960 0.003 0.000 0.282 298 G HA3 0.600 4.562 3.960 0.003 0.000 0.282 298 G C -0.980 173.970 174.900 0.083 0.000 1.212 298 G CA -0.751 44.407 45.100 0.097 0.000 0.812 298 G HN 0.439 nan 8.290 nan 0.000 0.547 299 R N -1.301 119.240 120.500 0.068 0.000 2.831 299 R HA 0.615 4.957 4.340 0.003 0.000 0.266 299 R C -1.515 174.887 176.300 0.170 0.000 1.051 299 R CA -0.717 55.458 56.100 0.125 0.000 0.943 299 R CB 1.730 32.135 30.300 0.175 0.000 1.228 299 R HN 0.592 nan 8.270 nan 0.000 0.467 300 I N 1.342 122.019 120.570 0.178 0.000 2.545 300 I HA 0.276 4.448 4.170 0.003 0.000 0.292 300 I C -0.709 175.499 176.117 0.152 0.000 1.040 300 I CA -1.056 60.348 61.300 0.174 0.000 1.068 300 I CB 1.403 39.476 38.000 0.123 0.000 1.251 300 I HN 0.240 nan 8.210 nan 0.000 0.424 301 L N 6.535 127.847 121.223 0.149 0.000 2.462 301 L HA 0.100 4.442 4.340 0.003 0.000 0.272 301 L C 1.617 178.496 176.870 0.016 0.000 1.166 301 L CA 0.517 55.377 54.840 0.033 0.000 0.880 301 L CB 0.960 43.064 42.059 0.074 0.000 1.142 301 L HN 0.812 nan 8.230 nan 0.000 0.473 302 T N -1.437 113.090 114.554 -0.045 0.000 3.067 302 T HA 0.046 4.398 4.350 0.003 0.000 0.261 302 T C 0.776 175.467 174.700 -0.016 0.000 1.110 302 T CA 0.531 62.614 62.100 -0.030 0.000 1.113 302 T CB 0.154 68.978 68.868 -0.074 0.000 0.917 302 T HN 0.651 nan 8.240 nan 0.000 0.499 303 S N -0.405 115.291 115.700 -0.007 0.000 2.636 303 S HA 0.422 4.894 4.470 0.003 0.000 0.268 303 S C -2.126 172.497 174.600 0.039 0.000 1.159 303 S CA -1.178 57.033 58.200 0.018 0.000 0.815 303 S CB 0.874 64.087 63.200 0.020 0.000 1.130 303 S HN 0.055 nan 8.310 nan 0.000 0.471 304 D N 1.130 121.555 120.400 0.043 0.000 2.455 304 D HA 0.464 5.105 4.640 0.003 0.000 0.241 304 D C -0.862 175.503 176.300 0.108 0.000 1.138 304 D CA 1.000 55.030 54.000 0.051 0.000 0.877 304 D CB 0.225 41.042 40.800 0.028 0.000 1.187 304 D HN 0.543 nan 8.370 nan 0.000 0.451 305 Y N 0.440 120.675 120.300 -0.108 0.000 2.480 305 Y HA 0.172 4.723 4.550 0.001 0.000 0.329 305 Y C -1.206 174.621 175.900 -0.122 0.000 1.127 305 Y CA -1.026 56.955 58.100 -0.197 0.000 1.037 305 Y CB 1.317 39.508 38.460 -0.448 0.000 1.320 305 Y HN 0.313 nan 8.280 nan 0.000 0.446 306 E N 6.008 125.881 120.200 -0.544 0.000 2.130 306 E HA 0.337 4.689 4.350 0.003 0.000 0.284 306 E C -1.908 174.233 176.600 -0.764 0.000 1.018 306 E CA -0.488 55.629 56.400 -0.473 0.000 0.817 306 E CB 0.533 30.087 29.700 -0.243 0.000 1.078 306 E HN 0.453 nan 8.360 nan 0.000 0.396 307 F N 4.800 124.350 119.950 -0.666 0.000 2.403 307 F HA 0.258 4.786 4.527 0.001 0.000 0.355 307 F C -0.694 175.043 175.800 -0.105 0.000 1.119 307 F CA -0.685 57.060 58.000 -0.425 0.000 1.007 307 F CB 0.411 39.290 39.000 -0.203 0.000 1.194 307 F HN 0.701 nan 8.300 nan 0.000 0.443 308 H N 3.520 122.291 119.070 -0.497 0.000 2.677 308 H HA -0.092 4.466 4.556 0.003 0.000 0.321 308 H C 1.283 176.468 175.328 -0.239 0.000 1.171 308 H CA 0.946 56.739 56.048 -0.425 0.000 1.139 308 H CB -1.051 28.352 29.762 -0.599 0.000 1.515 308 H HN 1.155 nan 8.280 nan 0.000 0.423 309 G N -1.514 107.205 108.800 -0.134 0.000 2.155 309 G HA2 -0.243 3.718 3.960 0.003 0.000 0.257 309 G HA3 -0.243 3.718 3.960 0.003 0.000 0.257 309 G C 0.092 174.967 174.900 -0.042 0.000 0.983 309 G CA 0.316 45.372 45.100 -0.074 0.000 0.676 309 G HN 0.651 nan 8.290 nan 0.000 0.528 310 V N -0.021 119.848 119.914 -0.075 0.000 2.540 310 V HA 0.597 4.718 4.120 0.003 0.000 0.302 310 V C 0.182 176.211 176.094 -0.108 0.000 1.035 310 V CA -0.933 61.322 62.300 -0.076 0.000 0.873 310 V CB 1.925 33.654 31.823 -0.157 0.000 0.992 310 V HN 0.336 nan 8.190 nan 0.000 0.428 311 Q N 4.143 123.935 119.800 -0.013 0.000 2.323 311 Q HA 0.486 4.827 4.340 0.003 0.000 0.257 311 Q C -1.158 174.912 176.000 0.116 0.000 1.022 311 Q CA 0.282 56.105 55.803 0.033 0.000 0.919 311 Q CB 0.659 29.459 28.738 0.104 0.000 1.220 311 Q HN 0.684 nan 8.270 nan 0.000 0.427 312 L N 3.627 124.862 121.223 0.020 0.000 2.309 312 L HA 0.545 4.887 4.340 0.003 0.000 0.282 312 L C 0.077 177.035 176.870 0.148 0.000 1.036 312 L CA -0.828 54.079 54.840 0.112 0.000 0.806 312 L CB 1.543 43.570 42.059 -0.053 0.000 1.220 312 L HN 0.509 nan 8.230 nan 0.000 0.429 313 K N 3.017 123.532 120.400 0.192 0.000 2.138 313 K HA 0.257 4.579 4.320 0.003 0.000 0.263 313 K C -0.307 176.333 176.600 0.067 0.000 0.965 313 K CA -0.812 55.460 56.287 -0.025 0.000 0.868 313 K CB 1.532 33.755 32.500 -0.463 0.000 1.083 313 K HN 0.443 nan 8.250 nan 0.000 0.443 314 K N 2.112 122.529 120.400 0.029 0.000 2.511 314 K HA -0.077 4.244 4.320 0.003 0.000 0.280 314 K C 0.514 177.160 176.600 0.076 0.000 1.008 314 K CA 1.624 57.940 56.287 0.048 0.000 1.050 314 K CB -0.114 32.401 32.500 0.024 0.000 0.889 314 K HN 0.864 nan 8.250 nan 0.000 0.484 315 G N 3.093 111.956 108.800 0.105 0.000 2.234 315 G HA2 -0.213 3.749 3.960 0.003 0.000 0.235 315 G HA3 -0.213 3.749 3.960 0.003 0.000 0.235 315 G C -0.332 174.690 174.900 0.203 0.000 0.997 315 G CA 0.132 45.309 45.100 0.129 0.000 0.623 315 G HN 0.731 nan 8.290 nan 0.000 0.514 316 D N 1.472 122.044 120.400 0.285 0.000 2.423 316 D HA 0.420 5.062 4.640 0.003 0.000 0.238 316 D C 0.830 177.371 176.300 0.403 0.000 1.142 316 D CA 0.538 54.813 54.000 0.458 0.000 0.884 316 D CB 0.547 41.796 40.800 0.748 0.000 1.199 316 D HN 0.504 nan 8.370 nan 0.000 0.438 317 Q N 0.741 120.769 119.800 0.381 0.000 2.245 317 Q HA 0.629 4.971 4.340 0.003 0.000 0.256 317 Q C -0.446 175.772 176.000 0.363 0.000 0.942 317 Q CA -0.651 55.319 55.803 0.278 0.000 0.896 317 Q CB 2.561 31.390 28.738 0.150 0.000 1.272 317 Q HN 0.448 nan 8.270 nan 0.000 0.442 318 I N 2.632 123.371 120.570 0.281 0.000 2.499 318 I HA 0.262 4.433 4.170 0.003 0.000 0.288 318 I C -1.670 174.515 176.117 0.113 0.000 1.048 318 I CA -1.091 60.375 61.300 0.278 0.000 1.062 318 I CB 1.303 39.439 38.000 0.227 0.000 1.238 318 I HN 0.491 nan 8.210 nan 0.000 0.426 319 L N 8.376 129.685 121.223 0.144 0.000 2.305 319 L HA 0.458 4.799 4.340 0.003 0.000 0.281 319 L C -1.202 175.697 176.870 0.047 0.000 1.085 319 L CA 0.199 55.090 54.840 0.083 0.000 0.813 319 L CB 0.894 43.041 42.059 0.147 0.000 1.157 319 L HN 0.538 nan 8.230 nan 0.000 0.436 320 L N 7.477 128.698 121.223 -0.004 0.000 2.457 320 L HA 0.386 4.728 4.340 0.003 0.000 0.252 320 L C -2.195 174.739 176.870 0.108 0.000 1.132 320 L CA -1.698 53.088 54.840 -0.090 0.000 0.938 320 L CB 1.009 42.733 42.059 -0.558 0.000 1.246 320 L HN 0.493 nan 8.230 nan 0.000 0.476 321 P HA 0.013 nan 4.420 nan 0.000 0.258 321 P C 0.267 177.584 177.300 0.028 0.000 1.214 321 P CA 0.145 63.275 63.100 0.049 0.000 0.872 321 P CB 0.687 32.434 31.700 0.078 0.000 0.890 322 Q N 2.607 122.429 119.800 0.037 0.000 2.181 322 Q HA -0.185 4.156 4.340 0.003 0.000 0.205 322 Q C 1.909 177.860 176.000 -0.083 0.000 0.980 322 Q CA 1.503 57.313 55.803 0.012 0.000 0.862 322 Q CB -0.519 28.196 28.738 -0.039 0.000 0.905 322 Q HN 0.524 nan 8.270 nan 0.000 0.429 323 M N -0.259 119.233 119.600 -0.180 0.000 2.108 323 M HA -0.203 4.279 4.480 0.003 0.000 0.261 323 M C 1.412 177.610 176.300 -0.170 0.000 1.066 323 M CA 1.565 56.719 55.300 -0.243 0.000 1.107 323 M CB -0.007 32.335 32.600 -0.430 0.000 1.356 323 M HN 0.290 nan 8.290 nan 0.000 0.406 324 L N -0.461 120.693 121.223 -0.115 0.000 2.217 324 L HA -0.132 4.210 4.340 0.003 0.000 0.211 324 L C 2.422 179.258 176.870 -0.056 0.000 1.107 324 L CA 0.674 55.475 54.840 -0.065 0.000 0.783 324 L CB -0.584 41.460 42.059 -0.025 0.000 0.919 324 L HN 0.333 nan 8.230 nan 0.000 0.442 325 S N 0.506 116.180 115.700 -0.042 0.000 2.359 325 S HA -0.183 4.289 4.470 0.003 0.000 0.223 325 S C 1.975 176.555 174.600 -0.033 0.000 1.039 325 S CA 1.572 59.751 58.200 -0.034 0.000 1.042 325 S CB -0.717 62.472 63.200 -0.019 0.000 0.915 325 S HN 0.605 nan 8.310 nan 0.000 0.439 326 G N 0.602 109.387 108.800 -0.025 0.000 2.559 326 G HA2 0.010 3.972 3.960 0.003 0.000 0.216 326 G HA3 0.010 3.972 3.960 0.003 0.000 0.216 326 G C 1.093 175.953 174.900 -0.066 0.000 1.126 326 G CA 0.274 45.361 45.100 -0.020 0.000 0.778 326 G HN 0.453 nan 8.290 nan 0.000 0.543 327 L N -0.074 121.101 121.223 -0.080 0.000 2.585 327 L HA 0.187 4.528 4.340 0.003 0.000 0.226 327 L C 0.562 177.395 176.870 -0.061 0.000 1.113 327 L CA -0.332 54.457 54.840 -0.085 0.000 0.876 327 L CB 0.136 42.140 42.059 -0.092 0.000 1.072 327 L HN -0.010 nan 8.230 nan 0.000 0.468 328 D N 2.090 122.458 120.400 -0.054 0.000 2.389 328 D HA -0.087 4.554 4.640 0.003 0.000 0.263 328 D C 1.331 177.606 176.300 -0.042 0.000 1.255 328 D CA 0.148 54.119 54.000 -0.049 0.000 0.914 328 D CB 0.954 41.724 40.800 -0.049 0.000 1.116 328 D HN 0.262 nan 8.370 nan 0.000 0.502 329 E N 4.331 124.508 120.200 -0.038 0.000 2.401 329 E HA -0.213 4.138 4.350 0.003 0.000 0.199 329 E C 1.049 177.634 176.600 -0.026 0.000 1.023 329 E CA 0.697 57.079 56.400 -0.030 0.000 0.859 329 E CB -0.180 29.504 29.700 -0.027 0.000 0.780 329 E HN 0.539 nan 8.360 nan 0.000 0.523 330 R N 0.658 121.140 120.500 -0.031 0.000 2.276 330 R HA -0.014 4.328 4.340 0.003 0.000 0.203 330 R C 2.046 178.332 176.300 -0.024 0.000 1.017 330 R CA 1.327 57.411 56.100 -0.027 0.000 1.010 330 R CB 0.016 30.296 30.300 -0.032 0.000 0.900 330 R HN 0.474 nan 8.270 nan 0.000 0.469 331 E N -0.670 119.515 120.200 -0.026 0.000 2.541 331 E HA 0.096 4.447 4.350 0.003 0.000 0.219 331 E C -0.388 176.201 176.600 -0.019 0.000 0.922 331 E CA -0.231 56.155 56.400 -0.023 0.000 1.095 331 E CB 0.650 30.333 29.700 -0.028 0.000 1.112 331 E HN -0.015 nan 8.360 nan 0.000 0.516 332 N N 1.365 120.053 118.700 -0.021 0.000 2.533 332 N HA 0.301 5.043 4.740 0.003 0.000 0.289 332 N C -1.264 174.236 175.510 -0.017 0.000 1.103 332 N CA -0.253 52.785 53.050 -0.020 0.000 0.877 332 N CB 1.962 40.432 38.487 -0.028 0.000 1.419 332 N HN 0.236 nan 8.380 nan 0.000 0.517 333 A N 0.676 123.492 122.820 -0.006 0.000 2.462 333 A HA 0.248 4.570 4.320 0.003 0.000 0.243 333 A C 0.825 178.417 177.584 0.013 0.000 1.076 333 A CA 0.001 52.040 52.037 0.003 0.000 0.773 333 A CB -0.246 18.760 19.000 0.010 0.000 1.010 333 A HN 0.958 nan 8.150 nan 0.000 0.493 334 C N 2.196 121.505 119.300 0.015 0.000 3.727 334 C HA -0.107 4.354 4.460 0.003 0.000 0.293 334 C C -0.252 174.753 174.990 0.024 0.000 1.339 334 C CA -0.083 58.955 59.018 0.032 0.000 2.150 334 C CB -2.494 25.296 27.740 0.082 0.000 1.383 334 C HN 0.883 nan 8.230 nan 0.000 0.614 335 P HA -0.209 nan 4.420 nan 0.000 0.217 335 P C 1.396 178.643 177.300 -0.088 0.000 1.148 335 P CA 1.705 64.772 63.100 -0.055 0.000 0.828 335 P CB 0.006 31.670 31.700 -0.059 0.000 0.783 336 M N -1.897 117.670 119.600 -0.055 0.000 2.595 336 M HA 0.016 4.498 4.480 0.003 0.000 0.248 336 M C 1.207 177.484 176.300 -0.038 0.000 1.119 336 M CA 0.260 55.513 55.300 -0.078 0.000 1.079 336 M CB -1.610 30.968 32.600 -0.036 0.000 1.472 336 M HN 0.128 nan 8.290 nan 0.000 0.501 337 H N 0.646 119.646 119.070 -0.116 0.000 2.610 337 H HA 0.324 4.881 4.556 0.002 0.000 0.336 337 H C -0.984 174.251 175.328 -0.155 0.000 1.087 337 H CA -0.451 55.541 56.048 -0.093 0.000 1.405 337 H CB 1.383 31.117 29.762 -0.047 0.000 1.460 337 H HN -0.180 nan 8.280 nan 0.000 0.538 338 V N 5.901 125.672 119.914 -0.239 0.000 2.364 338 V HA 0.065 4.187 4.120 0.003 0.000 0.272 338 V C 0.011 175.818 176.094 -0.477 0.000 1.036 338 V CA -0.245 61.789 62.300 -0.443 0.000 0.880 338 V CB 1.112 32.504 31.823 -0.719 0.000 0.991 338 V HN 0.755 nan 8.190 nan 0.000 0.460 339 D N 4.196 124.354 120.400 -0.404 0.000 2.473 339 D HA 0.317 4.959 4.640 0.003 0.000 0.253 339 D C 0.396 176.672 176.300 -0.040 0.000 1.233 339 D CA -0.509 53.308 54.000 -0.306 0.000 0.908 339 D CB 1.258 41.863 40.800 -0.325 0.000 1.170 339 D HN 0.252 nan 8.370 nan 0.000 0.558 340 F N 1.269 121.243 119.950 0.040 0.000 2.546 340 F HA -0.025 4.504 4.527 0.002 0.000 0.298 340 F C 2.227 178.041 175.800 0.023 0.000 1.120 340 F CA 0.392 58.423 58.000 0.051 0.000 1.456 340 F CB -0.383 38.673 39.000 0.094 0.000 1.088 340 F HN 0.245 nan 8.300 nan 0.000 0.572 341 S N -1.048 114.745 115.700 0.155 0.000 2.577 341 S HA 0.078 4.549 4.470 0.003 0.000 0.219 341 S C 0.900 175.533 174.600 0.054 0.000 0.962 341 S CA -0.509 57.746 58.200 0.092 0.000 0.921 341 S CB -0.164 63.072 63.200 0.059 0.000 0.789 341 S HN 0.171 nan 8.310 nan 0.000 0.497 342 R N 1.940 122.465 120.500 0.043 0.000 2.537 342 R HA -0.019 4.323 4.340 0.003 0.000 0.281 342 R C 0.956 177.277 176.300 0.034 0.000 0.988 342 R CA 0.532 56.643 56.100 0.019 0.000 1.077 342 R CB 0.252 30.554 30.300 0.003 0.000 0.932 342 R HN 0.388 nan 8.270 nan 0.000 0.409 343 Q N 2.810 122.624 119.800 0.025 0.000 2.163 343 Q HA -0.033 4.309 4.340 0.003 0.000 0.198 343 Q C 0.059 176.073 176.000 0.023 0.000 0.954 343 Q CA 1.162 56.980 55.803 0.026 0.000 0.851 343 Q CB 0.357 29.108 28.738 0.021 0.000 0.928 343 Q HN 0.451 nan 8.270 nan 0.000 0.459 344 K N 1.379 121.789 120.400 0.018 0.000 2.682 344 K HA 0.275 4.597 4.320 0.003 0.000 0.189 344 K C -1.314 175.294 176.600 0.012 0.000 1.062 344 K CA -0.232 56.062 56.287 0.013 0.000 0.997 344 K CB 1.695 34.199 32.500 0.007 0.000 1.405 344 K HN -0.105 nan 8.250 nan 0.000 0.588 345 V N 2.624 122.553 119.914 0.026 0.000 2.390 345 V HA -0.008 4.113 4.120 0.003 0.000 0.260 345 V C 0.477 176.584 176.094 0.022 0.000 1.043 345 V CA -0.127 62.199 62.300 0.043 0.000 1.047 345 V CB -0.129 31.745 31.823 0.085 0.000 1.066 345 V HN 0.592 nan 8.190 nan 0.000 0.481 346 S N 4.551 120.254 115.700 0.005 0.000 2.501 346 S HA 0.913 5.385 4.470 0.003 0.000 0.301 346 S C -0.664 173.937 174.600 0.002 0.000 1.096 346 S CA -0.686 57.481 58.200 -0.055 0.000 1.063 346 S CB 2.006 65.180 63.200 -0.045 0.000 1.042 346 S HN 1.121 nan 8.310 nan 0.000 0.494 347 H N -1.694 117.356 119.070 -0.033 0.000 2.904 347 H HA 0.579 5.137 4.556 0.003 0.000 0.290 347 H C -0.678 174.627 175.328 -0.040 0.000 1.437 347 H CA -0.374 55.638 56.048 -0.060 0.000 1.147 347 H CB 0.616 30.323 29.762 -0.092 0.000 1.824 347 H HN 0.620 nan 8.280 nan 0.000 0.505 348 T N -2.502 112.169 114.554 0.195 0.000 3.533 348 T HA 0.193 4.545 4.350 0.003 0.000 0.275 348 T C 0.379 175.145 174.700 0.109 0.000 1.000 348 T CA 0.126 62.310 62.100 0.141 0.000 1.015 348 T CB -0.418 68.486 68.868 0.061 0.000 1.153 348 T HN 0.613 nan 8.240 nan 0.000 0.504 349 T N 1.255 115.897 114.554 0.147 0.000 2.803 349 T HA 0.031 4.382 4.350 0.003 0.000 0.269 349 T C 0.490 174.983 174.700 -0.347 0.000 1.052 349 T CA 1.275 63.195 62.100 -0.299 0.000 1.136 349 T CB -0.378 68.019 68.868 -0.785 0.000 0.864 349 T HN 0.502 nan 8.240 nan 0.000 0.467 350 F N 1.063 121.020 119.950 0.012 0.000 2.660 350 F HA 0.466 4.994 4.527 0.002 0.000 0.302 350 F C 1.611 177.380 175.800 -0.052 0.000 1.103 350 F CA -0.209 57.768 58.000 -0.037 0.000 1.340 350 F CB -0.413 38.565 39.000 -0.037 0.000 1.048 350 F HN 0.294 nan 8.300 nan 0.000 0.551 351 G N 0.040 108.875 108.800 0.058 0.000 2.627 351 G HA2 -0.061 3.900 3.960 0.003 0.000 0.214 351 G HA3 -0.061 3.900 3.960 0.003 0.000 0.214 351 G C -1.420 173.494 174.900 0.023 0.000 1.331 351 G CA -0.539 44.512 45.100 -0.083 0.000 0.891 351 G HN 0.554 nan 8.290 nan 0.000 0.539 352 H N -1.125 117.826 119.070 -0.198 0.000 3.094 352 H HA 0.677 5.234 4.556 0.002 0.000 0.335 352 H C 0.441 175.776 175.328 0.012 0.000 1.254 352 H CA 1.812 57.837 56.048 -0.039 0.000 1.240 352 H CB 1.284 31.075 29.762 0.049 0.000 1.936 352 H HN 2.720 nan 8.280 nan 0.000 0.536 353 G N 1.014 109.559 108.800 -0.426 0.000 2.587 353 G HA2 -0.213 3.749 3.960 0.003 0.000 0.212 353 G HA3 -0.213 3.749 3.960 0.003 0.000 0.212 353 G C 1.124 175.974 174.900 -0.083 0.000 1.327 353 G CA 0.417 45.429 45.100 -0.147 0.000 0.898 353 G HN 1.422 nan 8.290 nan 0.000 0.551 354 S N -1.110 114.565 115.700 -0.041 0.000 2.419 354 S HA -0.159 4.313 4.470 0.003 0.000 0.235 354 S C 1.400 175.839 174.600 -0.268 0.000 1.019 354 S CA 2.122 60.211 58.200 -0.185 0.000 0.982 354 S CB -0.330 62.679 63.200 -0.318 0.000 0.789 354 S HN 0.771 nan 8.310 nan 0.000 0.490 355 H N 0.377 119.427 119.070 -0.034 0.000 2.517 355 H HA 0.345 4.903 4.556 0.002 0.000 0.282 355 H C 0.396 175.696 175.328 -0.047 0.000 1.023 355 H CA -0.485 55.547 56.048 -0.028 0.000 1.169 355 H CB -0.146 29.613 29.762 -0.005 0.000 1.454 355 H HN 0.328 nan 8.280 nan 0.000 0.556 356 L N 1.991 123.217 121.223 0.006 0.000 2.720 356 L HA -0.126 4.216 4.340 0.003 0.000 0.289 356 L C 0.548 177.413 176.870 -0.009 0.000 1.232 356 L CA 0.118 54.951 54.840 -0.011 0.000 0.915 356 L CB -0.148 41.883 42.059 -0.046 0.000 1.184 356 L HN 0.296 nan 8.230 nan 0.000 0.491 357 C N 6.345 125.655 119.300 0.016 0.000 2.298 357 C HA -0.064 4.398 4.460 0.003 0.000 0.395 357 C C 1.937 176.849 174.990 -0.130 0.000 1.526 357 C CA -0.029 58.980 59.018 -0.015 0.000 1.458 357 C CB -1.378 26.394 27.740 0.053 0.000 2.506 357 C HN 0.924 nan 8.230 nan 0.000 0.604 358 L N 4.994 126.174 121.223 -0.072 0.000 2.341 358 L HA 0.138 4.479 4.340 0.003 0.000 0.214 358 L C 2.387 179.183 176.870 -0.124 0.000 1.115 358 L CA 1.308 56.099 54.840 -0.082 0.000 0.820 358 L CB -0.382 41.670 42.059 -0.013 0.000 0.944 358 L HN 0.962 nan 8.230 nan 0.000 0.452 359 G N -0.539 108.185 108.800 -0.127 0.000 3.141 359 G HA2 -0.061 3.901 3.960 0.003 0.000 0.218 359 G HA3 -0.061 3.901 3.960 0.003 0.000 0.218 359 G C 1.341 176.068 174.900 -0.288 0.000 1.170 359 G CA 0.008 45.034 45.100 -0.125 0.000 0.769 359 G HN 0.512 nan 8.290 nan 0.000 0.546 360 Q N -0.176 119.257 119.800 -0.613 0.000 2.181 360 Q HA -0.217 4.125 4.340 0.003 0.000 0.205 360 Q C 1.777 177.314 176.000 -0.772 0.000 0.980 360 Q CA 1.474 56.548 55.803 -1.216 0.000 0.862 360 Q CB -0.493 27.267 28.738 -1.630 0.000 0.905 360 Q HN 0.460 nan 8.270 nan 0.000 0.429 361 H N 0.221 119.117 119.070 -0.290 0.000 2.395 361 H HA -0.025 4.532 4.556 0.003 0.000 0.299 361 H C 2.131 177.408 175.328 -0.085 0.000 1.070 361 H CA 1.265 57.221 56.048 -0.154 0.000 1.356 361 H CB -0.148 29.551 29.762 -0.106 0.000 1.401 361 H HN 0.273 nan 8.280 nan 0.000 0.524 362 L N 1.255 122.486 121.223 0.013 0.000 2.046 362 L HA -0.035 4.307 4.340 0.003 0.000 0.208 362 L C 2.512 179.401 176.870 0.032 0.000 1.077 362 L CA 1.797 56.649 54.840 0.020 0.000 0.747 362 L CB -0.937 41.123 42.059 0.002 0.000 0.896 362 L HN 0.162 nan 8.230 nan 0.000 0.432 363 A N -0.238 122.589 122.820 0.012 0.000 1.865 363 A HA -0.242 4.079 4.320 0.003 0.000 0.217 363 A C 2.435 180.111 177.584 0.154 0.000 1.191 363 A CA 1.958 54.058 52.037 0.105 0.000 0.623 363 A CB -0.629 18.479 19.000 0.179 0.000 0.826 363 A HN 0.504 nan 8.150 nan 0.000 0.444 364 R N -1.376 119.193 120.500 0.115 0.000 2.105 364 R HA -0.160 4.181 4.340 0.003 0.000 0.239 364 R C 2.452 178.846 176.300 0.157 0.000 1.135 364 R CA 1.645 57.836 56.100 0.152 0.000 0.967 364 R CB -0.270 30.103 30.300 0.121 0.000 0.861 364 R HN 0.403 nan 8.270 nan 0.000 0.442 365 R N 1.366 121.946 120.500 0.134 0.000 2.081 365 R HA -0.105 4.236 4.340 0.003 0.000 0.235 365 R C 1.740 178.167 176.300 0.212 0.000 1.131 365 R CA 1.621 57.807 56.100 0.143 0.000 0.960 365 R CB -0.155 30.209 30.300 0.107 0.000 0.856 365 R HN 0.303 nan 8.270 nan 0.000 0.436 366 E N -0.394 119.945 120.200 0.232 0.000 2.077 366 E HA -0.177 4.175 4.350 0.003 0.000 0.193 366 E C 2.000 178.890 176.600 0.483 0.000 0.989 366 E CA 1.568 58.209 56.400 0.403 0.000 0.800 366 E CB -0.168 29.693 29.700 0.269 0.000 0.746 366 E HN 0.351 nan 8.360 nan 0.000 0.452 367 I N 0.919 121.707 120.570 0.364 0.000 2.163 367 I HA -0.273 3.899 4.170 0.003 0.000 0.240 367 I C 2.414 178.683 176.117 0.252 0.000 1.081 367 I CA 1.058 62.566 61.300 0.348 0.000 1.353 367 I CB -0.223 37.994 38.000 0.362 0.000 1.054 367 I HN 0.076 nan 8.210 nan 0.000 0.407 368 I N 0.065 120.758 120.570 0.206 0.000 2.163 368 I HA -0.278 3.894 4.170 0.003 0.000 0.243 368 I C 2.544 178.748 176.117 0.144 0.000 1.085 368 I CA 1.280 62.668 61.300 0.146 0.000 1.347 368 I CB -0.360 37.712 38.000 0.120 0.000 1.044 368 I HN 0.032 nan 8.210 nan 0.000 0.408 369 V N 0.477 120.503 119.914 0.186 0.000 2.332 369 V HA -0.299 3.823 4.120 0.003 0.000 0.248 369 V C 2.489 178.671 176.094 0.147 0.000 1.055 369 V CA 2.484 64.890 62.300 0.178 0.000 1.038 369 V CB -0.905 31.071 31.823 0.256 0.000 0.651 369 V HN 0.488 nan 8.190 nan 0.000 0.450 370 T N 0.386 115.043 114.554 0.171 0.000 2.708 370 T HA -0.128 4.223 4.350 0.003 0.000 0.266 370 T C 1.885 176.627 174.700 0.069 0.000 1.037 370 T CA 1.601 63.756 62.100 0.091 0.000 1.146 370 T CB -0.299 68.659 68.868 0.150 0.000 0.865 370 T HN 0.297 nan 8.240 nan 0.000 0.435 371 L N 0.638 121.910 121.223 0.082 0.000 2.012 371 L HA -0.137 4.204 4.340 0.003 0.000 0.210 371 L C 2.720 179.643 176.870 0.089 0.000 1.073 371 L CA 1.540 56.419 54.840 0.066 0.000 0.748 371 L CB -0.508 41.584 42.059 0.054 0.000 0.891 371 L HN 0.222 nan 8.230 nan 0.000 0.431 372 K N -0.125 120.322 120.400 0.078 0.000 2.026 372 K HA -0.184 4.137 4.320 0.003 0.000 0.208 372 K C 2.088 178.723 176.600 0.058 0.000 1.048 372 K CA 1.343 57.669 56.287 0.066 0.000 0.929 372 K CB 0.125 32.662 32.500 0.061 0.000 0.713 372 K HN 0.165 nan 8.250 nan 0.000 0.439 373 E N -0.056 120.178 120.200 0.057 0.000 2.152 373 E HA -0.188 4.163 4.350 0.003 0.000 0.192 373 E C 1.640 178.229 176.600 -0.018 0.000 0.983 373 E CA 0.629 57.041 56.400 0.019 0.000 0.818 373 E CB -0.281 29.433 29.700 0.023 0.000 0.758 373 E HN 0.522 nan 8.360 nan 0.000 0.467 374 W N 1.420 122.616 121.300 -0.174 0.000 2.408 374 W HA -0.070 4.592 4.660 0.003 0.000 0.311 374 W C 1.770 178.174 176.519 -0.192 0.000 1.190 374 W CA 0.857 58.042 57.345 -0.267 0.000 1.321 374 W CB -0.437 28.794 29.460 -0.381 0.000 1.143 374 W HN 0.010 nan 8.180 nan 0.000 0.501 375 L N 0.504 121.858 121.223 0.219 0.000 2.265 375 L HA -0.208 4.133 4.340 0.003 0.000 0.215 375 L C 2.347 179.239 176.870 0.037 0.000 1.117 375 L CA 1.492 56.440 54.840 0.180 0.000 0.782 375 L CB -1.023 41.144 42.059 0.179 0.000 0.914 375 L HN -0.116 nan 8.230 nan 0.000 0.441 376 T N -0.634 113.913 114.554 -0.012 0.000 2.777 376 T HA -0.117 4.234 4.350 0.003 0.000 0.266 376 T C 2.028 176.672 174.700 -0.094 0.000 1.040 376 T CA 1.238 63.315 62.100 -0.038 0.000 1.141 376 T CB 0.000 68.849 68.868 -0.031 0.000 0.868 376 T HN 0.355 nan 8.240 nan 0.000 0.444 377 R N -0.027 120.359 120.500 -0.190 0.000 2.128 377 R HA 0.325 4.666 4.340 0.003 0.000 0.211 377 R C 0.520 176.609 176.300 -0.351 0.000 1.067 377 R CA 0.620 56.565 56.100 -0.259 0.000 1.010 377 R CB 0.361 30.468 30.300 -0.322 0.000 0.922 377 R HN 0.307 nan 8.270 nan 0.000 0.457 378 I N 2.659 122.928 120.570 -0.502 0.000 2.833 378 I HA 0.172 4.344 4.170 0.003 0.000 0.286 378 I C -1.866 174.194 176.117 -0.094 0.000 1.287 378 I CA -1.649 59.326 61.300 -0.543 0.000 1.046 378 I CB 1.881 39.108 38.000 -1.287 0.000 1.612 378 I HN -0.114 nan 8.210 nan 0.000 0.585 379 P HA -0.108 nan 4.420 nan 0.000 0.220 379 P C 0.209 177.611 177.300 0.169 0.000 1.148 379 P CA 1.303 64.477 63.100 0.124 0.000 0.803 379 P CB 0.432 32.163 31.700 0.051 0.000 0.782 380 D N -0.151 120.348 120.400 0.166 0.000 2.481 380 D HA 0.410 5.051 4.640 0.003 0.000 0.246 380 D C -0.878 175.601 176.300 0.299 0.000 1.109 380 D CA -0.749 53.327 54.000 0.126 0.000 0.845 380 D CB 0.652 41.504 40.800 0.086 0.000 1.160 380 D HN -0.067 nan 8.370 nan 0.000 0.534 381 F N 0.319 120.342 119.950 0.121 0.000 2.686 381 F HA 0.801 5.330 4.527 0.002 0.000 0.311 381 F C -0.991 174.892 175.800 0.137 0.000 1.128 381 F CA -0.894 57.236 58.000 0.216 0.000 0.946 381 F CB 1.111 40.274 39.000 0.271 0.000 1.336 381 F HN 0.061 nan 8.300 nan 0.000 0.457 382 S N 1.090 116.986 115.700 0.326 0.000 2.685 382 S HA 0.629 5.100 4.470 0.003 0.000 0.282 382 S C -1.168 173.552 174.600 0.200 0.000 1.159 382 S CA -0.849 57.433 58.200 0.136 0.000 0.833 382 S CB 1.776 65.019 63.200 0.072 0.000 1.151 382 S HN 0.614 nan 8.310 nan 0.000 0.485 383 I N 1.995 122.625 120.570 0.101 0.000 2.588 383 I HA 0.237 4.408 4.170 0.003 0.000 0.283 383 I C 1.046 177.214 176.117 0.085 0.000 1.119 383 I CA -0.316 61.040 61.300 0.092 0.000 1.419 383 I CB 0.126 38.152 38.000 0.043 0.000 1.394 383 I HN 0.861 nan 8.210 nan 0.000 0.562 384 A N 8.791 131.663 122.820 0.085 0.000 2.565 384 A HA 0.225 4.546 4.320 0.003 0.000 0.237 384 A C -2.101 175.505 177.584 0.037 0.000 1.053 384 A CA -0.668 51.404 52.037 0.057 0.000 0.755 384 A CB -0.929 18.099 19.000 0.046 0.000 0.980 384 A HN 0.506 nan 8.150 nan 0.000 0.506 385 P HA 0.215 nan 4.420 nan 0.000 0.262 385 P C 1.135 178.443 177.300 0.013 0.000 1.182 385 P CA 1.871 64.981 63.100 0.017 0.000 0.761 385 P CB 0.533 32.239 31.700 0.011 0.000 0.795 386 G N 2.021 110.828 108.800 0.011 0.000 2.212 386 G HA2 -0.247 3.715 3.960 0.003 0.000 0.266 386 G HA3 -0.247 3.715 3.960 0.003 0.000 0.266 386 G C 0.490 175.397 174.900 0.012 0.000 0.978 386 G CA 0.074 45.179 45.100 0.009 0.000 0.632 386 G HN 0.867 nan 8.290 nan 0.000 0.537 387 A N 0.180 123.010 122.820 0.017 0.000 2.425 387 A HA 0.624 4.946 4.320 0.003 0.000 0.249 387 A C 0.539 178.133 177.584 0.017 0.000 1.084 387 A CA 0.662 52.711 52.037 0.020 0.000 0.781 387 A CB 0.214 19.232 19.000 0.030 0.000 1.019 387 A HN 0.843 nan 8.150 nan 0.000 0.490 388 Q N 2.900 122.710 119.800 0.016 0.000 2.464 388 Q HA 0.392 4.733 4.340 0.003 0.000 0.256 388 Q C -0.931 175.077 176.000 0.014 0.000 1.020 388 Q CA -0.833 54.975 55.803 0.010 0.000 0.716 388 Q CB 1.092 29.833 28.738 0.005 0.000 1.230 388 Q HN 0.562 nan 8.270 nan 0.000 0.494 389 I N 2.058 122.637 120.570 0.016 0.000 2.752 389 I HA -0.030 4.141 4.170 0.003 0.000 0.289 389 I C 0.311 176.441 176.117 0.022 0.000 1.197 389 I CA 0.515 61.837 61.300 0.036 0.000 1.432 389 I CB -0.059 37.977 38.000 0.061 0.000 1.359 389 I HN 0.678 nan 8.210 nan 0.000 0.571 390 Q N 5.429 125.274 119.800 0.075 0.000 2.312 390 Q HA 0.407 4.749 4.340 0.003 0.000 0.263 390 Q C -0.882 175.264 176.000 0.243 0.000 0.995 390 Q CA -0.368 55.488 55.803 0.089 0.000 0.853 390 Q CB 1.610 30.388 28.738 0.066 0.000 1.300 390 Q HN 0.569 nan 8.270 nan 0.000 0.448 391 H N 1.040 120.155 119.070 0.074 0.000 2.595 391 H HA 0.582 5.139 4.556 0.002 0.000 0.346 391 H C -0.619 174.771 175.328 0.105 0.000 1.181 391 H CA -1.142 54.971 56.048 0.108 0.000 1.242 391 H CB 1.729 31.622 29.762 0.220 0.000 1.652 391 H HN 0.490 nan 8.280 nan 0.000 0.548 392 K N 0.246 120.780 120.400 0.224 0.000 2.435 392 K HA 0.575 4.896 4.320 0.003 0.000 0.251 392 K C -1.198 175.533 176.600 0.217 0.000 0.954 392 K CA -0.952 55.438 56.287 0.171 0.000 0.820 392 K CB 2.563 35.121 32.500 0.096 0.000 1.292 392 K HN 0.366 nan 8.250 nan 0.000 0.436 393 S N 0.278 116.115 115.700 0.228 0.000 2.513 393 S HA 0.871 5.343 4.470 0.003 0.000 0.299 393 S C -0.521 174.237 174.600 0.264 0.000 1.087 393 S CA 0.203 58.585 58.200 0.303 0.000 1.012 393 S CB 1.406 64.841 63.200 0.392 0.000 1.044 393 S HN 1.029 nan 8.310 nan 0.000 0.485 394 G N 2.969 111.912 108.800 0.237 0.000 2.485 394 G HA2 0.216 4.178 3.960 0.003 0.000 0.182 394 G HA3 0.216 4.178 3.960 0.003 0.000 0.182 394 G C 0.295 175.220 174.900 0.042 0.000 1.172 394 G CA -0.238 44.944 45.100 0.137 0.000 0.996 394 G HN 0.609 nan 8.290 nan 0.000 0.496 395 I N 0.101 120.679 120.570 0.013 0.000 2.315 395 I HA 0.048 4.219 4.170 0.003 0.000 0.248 395 I C 0.324 176.395 176.117 -0.076 0.000 1.117 395 I CA 1.163 62.407 61.300 -0.093 0.000 1.404 395 I CB 0.022 37.852 38.000 -0.284 0.000 1.071 395 I HN -0.011 nan 8.210 nan 0.000 0.419 396 V N 0.819 120.711 119.914 -0.037 0.000 2.380 396 V HA 0.248 4.369 4.120 0.003 0.000 0.286 396 V C -0.074 176.041 176.094 0.035 0.000 1.015 396 V CA -0.577 61.716 62.300 -0.011 0.000 0.834 396 V CB 1.298 33.123 31.823 0.002 0.000 1.009 396 V HN 0.069 nan 8.190 nan 0.000 0.428 397 S N 2.633 118.363 115.700 0.051 0.000 2.614 397 S HA 0.863 5.335 4.470 0.003 0.000 0.265 397 S C 0.600 175.312 174.600 0.188 0.000 1.303 397 S CA 0.316 58.599 58.200 0.139 0.000 1.000 397 S CB 1.666 64.947 63.200 0.135 0.000 0.935 397 S HN 1.151 nan 8.310 nan 0.000 0.551 398 G N -0.452 108.408 108.800 0.101 0.000 2.570 398 G HA2 0.508 4.470 3.960 0.003 0.000 0.310 398 G HA3 0.508 4.470 3.960 0.003 0.000 0.310 398 G C -1.862 172.720 174.900 -0.529 0.000 1.266 398 G CA -0.508 44.402 45.100 -0.316 0.000 0.825 398 G HN 0.644 nan 8.290 nan 0.000 0.483 399 V N 1.443 121.001 119.914 -0.594 0.000 2.495 399 V HA 0.331 4.453 4.120 0.003 0.000 0.298 399 V C 0.870 176.881 176.094 -0.138 0.000 1.031 399 V CA -0.587 61.491 62.300 -0.371 0.000 0.871 399 V CB 1.594 33.137 31.823 -0.467 0.000 0.988 399 V HN 0.740 nan 8.190 nan 0.000 0.432 400 Q N 2.673 122.458 119.800 -0.025 0.000 2.046 400 Q HA 0.106 4.447 4.340 0.003 0.000 0.200 400 Q C 0.645 176.643 176.000 -0.003 0.000 0.975 400 Q CA 1.561 57.364 55.803 -0.001 0.000 0.836 400 Q CB 0.263 29.020 28.738 0.032 0.000 0.896 400 Q HN 0.917 nan 8.270 nan 0.000 0.428 401 A N -0.265 122.562 122.820 0.011 0.000 2.608 401 A HA 0.548 4.869 4.320 0.003 0.000 0.292 401 A C -1.879 175.730 177.584 0.041 0.000 1.066 401 A CA -0.618 51.434 52.037 0.026 0.000 0.676 401 A CB 1.233 20.252 19.000 0.032 0.000 1.277 401 A HN 0.099 nan 8.150 nan 0.000 0.413 402 L N 2.248 123.513 121.223 0.070 0.000 2.489 402 L HA 0.494 4.836 4.340 0.003 0.000 0.257 402 L C -2.681 174.261 176.870 0.120 0.000 1.215 402 L CA -1.402 53.487 54.840 0.083 0.000 0.915 402 L CB 1.782 43.887 42.059 0.078 0.000 1.146 402 L HN 0.445 nan 8.230 nan 0.000 0.494 403 P HA 0.230 nan 4.420 nan 0.000 0.276 403 P C -0.953 176.434 177.300 0.144 0.000 1.253 403 P CA 0.100 63.267 63.100 0.113 0.000 0.766 403 P CB 1.041 32.785 31.700 0.073 0.000 0.845 404 L N 3.913 125.267 121.223 0.217 0.000 2.333 404 L HA 0.741 5.083 4.340 0.003 0.000 0.269 404 L C 0.468 177.520 176.870 0.304 0.000 1.010 404 L CA -1.223 53.808 54.840 0.319 0.000 0.818 404 L CB 2.224 44.546 42.059 0.438 0.000 1.306 404 L HN 0.227 nan 8.230 nan 0.000 0.430 405 V N -1.367 118.760 119.914 0.354 0.000 3.114 405 V HA 0.822 4.943 4.120 0.003 0.000 0.308 405 V C -1.796 174.548 176.094 0.416 0.000 1.168 405 V CA -0.589 61.792 62.300 0.134 0.000 1.015 405 V CB 1.852 33.687 31.823 0.021 0.000 1.050 405 V HN 0.994 nan 8.190 nan 0.000 0.433 406 W N 0.701 122.073 121.300 0.121 0.000 3.057 406 W HA 0.727 5.388 4.660 0.003 0.000 0.328 406 W C -1.877 174.681 176.519 0.065 0.000 1.232 406 W CA -0.607 56.808 57.345 0.117 0.000 1.187 406 W CB 0.847 30.406 29.460 0.164 0.000 1.417 406 W HN 0.733 nan 8.180 nan 0.000 0.569 407 D N 2.103 122.669 120.400 0.277 0.000 2.313 407 D HA 0.369 5.011 4.640 0.003 0.000 0.239 407 D C -1.502 174.946 176.300 0.247 0.000 1.142 407 D CA -2.453 51.637 54.000 0.149 0.000 0.847 407 D CB 1.943 42.810 40.800 0.112 0.000 1.082 407 D HN 0.072 nan 8.370 nan 0.000 0.480 408 P HA -0.143 nan 4.420 nan 0.000 0.218 408 P C 0.941 178.321 177.300 0.134 0.000 1.146 408 P CA 1.398 64.620 63.100 0.203 0.000 0.813 408 P CB 0.194 31.950 31.700 0.094 0.000 0.778 409 A N -0.637 122.239 122.820 0.094 0.000 2.070 409 A HA -0.159 4.163 4.320 0.003 0.000 0.220 409 A C 2.008 179.631 177.584 0.065 0.000 1.159 409 A CA 2.148 54.224 52.037 0.064 0.000 0.656 409 A CB -1.635 17.393 19.000 0.048 0.000 0.800 409 A HN 0.360 nan 8.150 nan 0.000 0.453 410 T N -2.829 111.781 114.554 0.093 0.000 3.086 410 T HA 0.170 4.522 4.350 0.003 0.000 0.250 410 T C 0.872 175.601 174.700 0.049 0.000 1.074 410 T CA 0.661 62.805 62.100 0.073 0.000 0.988 410 T CB -0.743 68.181 68.868 0.093 0.000 0.988 410 T HN 0.530 nan 8.240 nan 0.000 0.530 411 T N -0.459 114.127 114.554 0.054 0.000 2.862 411 T HA 0.565 4.917 4.350 0.003 0.000 0.276 411 T C -0.618 174.069 174.700 -0.022 0.000 0.974 411 T CA -0.880 61.210 62.100 -0.017 0.000 0.966 411 T CB 1.815 70.673 68.868 -0.017 0.000 1.072 411 T HN 0.359 nan 8.240 nan 0.000 0.538 412 K N -0.077 120.286 120.400 -0.060 0.000 2.535 412 K HA 0.591 4.913 4.320 0.003 0.000 0.251 412 K C -1.317 175.247 176.600 -0.060 0.000 0.942 412 K CA -0.908 55.353 56.287 -0.044 0.000 0.798 412 K CB 1.988 34.466 32.500 -0.037 0.000 1.267 412 K HN 0.926 nan 8.250 nan 0.000 0.434 413 A N 3.336 126.133 122.820 -0.039 0.000 2.328 413 A HA 0.589 4.910 4.320 0.003 0.000 0.284 413 A C -0.569 176.995 177.584 -0.033 0.000 1.160 413 A CA -0.399 51.614 52.037 -0.040 0.000 0.818 413 A CB 0.675 19.661 19.000 -0.023 0.000 1.087 413 A HN 0.420 nan 8.150 nan 0.000 0.504 414 V N 0.000 119.891 119.914 -0.038 0.000 2.409 414 V HA 0.000 4.122 4.120 0.003 0.000 0.244 414 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 414 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556