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 1umy_1_D DATA FIRST_RESID 10 DATA SEQUENCE KRGILERLNA GEVVIGDGGF VFALEKRGYV KAGPWTPEAA VEHPEAVRQL DATA SEQUENCE HREFLRAGSN VMQTFTFYAX XXXXXXXXXX XXXKISGQKV NEAACDIARQ DATA SEQUENCE VADEGDALVA GGVSQTPSYL SCKSETEVKK IFHQQLEVFM KKNVDFLIAE DATA SEQUENCE YFEHVEEAVW AVEALKTSGK PIAATMCIGP EGDLHGVSPG ECAVRLVKAG DATA SEQUENCE AAIVGVNCHF DPSTSLQTIK LMKEGLEAAR LKAYLMSQPL AYHTPDCGKQ DATA SEQUENCE GFIDLPEFPF GLEPRVATRW DIQKYAREAY NLGVRYIGGC CGFEPYHIRA DATA SEQUENCE IAEELAPERG FLPPASEKHG SWGSGLDMHT KPWIRARARK EYWQNLRIAS DATA SEQUENCE GRPYNPSMSK PDAWGVTKGA AELMQQKEAT TEQQLRALFE KQKFKS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.594 176.600 -0.009 0.000 0.988 10 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 10 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 11 R N 2.345 122.834 120.500 -0.019 0.000 2.421 11 R HA 0.317 4.658 4.340 0.002 0.000 0.305 11 R C 0.649 176.934 176.300 -0.026 0.000 1.039 11 R CA 0.645 56.730 56.100 -0.026 0.000 1.003 11 R CB 0.656 30.933 30.300 -0.037 0.000 0.959 11 R HN 0.382 nan 8.270 nan 0.000 0.427 12 G N 1.761 110.545 108.800 -0.027 0.000 2.616 12 G HA2 0.090 4.051 3.960 0.002 0.000 0.268 12 G HA3 0.090 4.051 3.960 0.002 0.000 0.268 12 G C 0.903 175.749 174.900 -0.089 0.000 1.213 12 G CA -0.641 44.442 45.100 -0.028 0.000 0.926 12 G HN 0.590 nan 8.290 nan 0.000 0.523 13 I N -0.019 120.467 120.570 -0.140 0.000 2.099 13 I HA -0.173 3.998 4.170 0.002 0.000 0.239 13 I C 2.597 178.545 176.117 -0.282 0.000 1.066 13 I CA 1.400 62.513 61.300 -0.313 0.000 1.324 13 I CB -0.346 37.258 38.000 -0.660 0.000 1.037 13 I HN 0.456 nan 8.210 nan 0.000 0.401 14 L N -0.187 120.909 121.223 -0.212 0.000 2.083 14 L HA -0.213 4.127 4.340 0.002 0.000 0.209 14 L C 2.443 179.221 176.870 -0.153 0.000 1.083 14 L CA 1.396 56.127 54.840 -0.183 0.000 0.752 14 L CB -0.908 41.103 42.059 -0.079 0.000 0.899 14 L HN 0.263 nan 8.230 nan 0.000 0.433 15 E N 0.324 120.460 120.200 -0.107 0.000 2.017 15 E HA -0.198 4.153 4.350 0.002 0.000 0.193 15 E C 2.198 178.740 176.600 -0.097 0.000 0.997 15 E CA 1.191 57.546 56.400 -0.074 0.000 0.804 15 E CB -0.188 29.481 29.700 -0.050 0.000 0.757 15 E HN 0.284 nan 8.360 nan 0.000 0.448 16 R N 0.323 120.751 120.500 -0.120 0.000 2.112 16 R HA -0.185 4.156 4.340 0.002 0.000 0.242 16 R C 2.465 178.673 176.300 -0.154 0.000 1.137 16 R CA 1.673 57.701 56.100 -0.120 0.000 0.944 16 R CB -0.735 29.482 30.300 -0.139 0.000 0.857 16 R HN 0.165 nan 8.270 nan 0.000 0.435 17 L N 0.317 121.370 121.223 -0.283 0.000 2.046 17 L HA -0.199 4.142 4.340 0.002 0.000 0.208 17 L C 1.848 178.579 176.870 -0.232 0.000 1.077 17 L CA 1.592 56.163 54.840 -0.450 0.000 0.747 17 L CB -0.569 40.829 42.059 -1.103 0.000 0.896 17 L HN 0.345 nan 8.230 nan 0.000 0.432 18 N N -0.077 118.543 118.700 -0.134 0.000 2.309 18 N HA -0.107 4.634 4.740 0.002 0.000 0.182 18 N C 1.613 177.141 175.510 0.029 0.000 1.018 18 N CA 0.767 53.841 53.050 0.040 0.000 0.876 18 N CB -0.086 38.424 38.487 0.037 0.000 0.972 18 N HN 0.301 nan 8.380 nan 0.000 0.434 19 A N 0.413 123.228 122.820 -0.008 0.000 2.238 19 A HA 0.308 4.629 4.320 0.002 0.000 0.208 19 A C 1.659 179.257 177.584 0.024 0.000 1.177 19 A CA 0.752 52.794 52.037 0.007 0.000 0.804 19 A CB -0.329 18.668 19.000 -0.006 0.000 0.823 19 A HN 0.341 nan 8.150 nan 0.000 0.482 20 G N -0.748 108.070 108.800 0.030 0.000 2.176 20 G HA2 -0.246 3.714 3.960 0.002 0.000 0.253 20 G HA3 -0.246 3.714 3.960 0.002 0.000 0.253 20 G C 0.004 174.936 174.900 0.053 0.000 0.979 20 G CA 0.334 45.465 45.100 0.052 0.000 0.641 20 G HN 0.623 nan 8.290 nan 0.000 0.530 21 E N -0.551 119.663 120.200 0.023 0.000 2.422 21 E HA 0.403 4.754 4.350 0.002 0.000 0.260 21 E C 0.006 176.618 176.600 0.021 0.000 1.108 21 E CA -0.082 56.338 56.400 0.034 0.000 0.943 21 E CB 1.399 31.104 29.700 0.008 0.000 0.961 21 E HN 0.090 nan 8.360 nan 0.000 0.443 22 V N 2.982 122.923 119.914 0.046 0.000 2.328 22 V HA 0.091 4.212 4.120 0.002 0.000 0.278 22 V C -0.378 175.688 176.094 -0.046 0.000 1.021 22 V CA -0.555 61.763 62.300 0.029 0.000 0.838 22 V CB 1.495 33.371 31.823 0.089 0.000 0.999 22 V HN 0.365 nan 8.190 nan 0.000 0.447 23 V N 6.986 126.814 119.914 -0.143 0.000 2.387 23 V HA 0.244 4.365 4.120 0.002 0.000 0.260 23 V C 0.426 176.302 176.094 -0.362 0.000 1.054 23 V CA -0.244 61.878 62.300 -0.298 0.000 0.967 23 V CB 0.754 32.263 31.823 -0.524 0.000 1.036 23 V HN 0.544 nan 8.190 nan 0.000 0.481 24 I N 5.107 125.544 120.570 -0.221 0.000 2.452 24 I HA 0.267 4.438 4.170 0.002 0.000 0.287 24 I C 1.133 177.115 176.117 -0.225 0.000 1.079 24 I CA 0.642 61.846 61.300 -0.161 0.000 1.387 24 I CB 0.767 38.736 38.000 -0.052 0.000 1.404 24 I HN 0.634 nan 8.210 nan 0.000 0.522 25 G N 5.725 114.404 108.800 -0.203 0.000 2.557 25 G HA2 0.382 4.342 3.960 0.002 0.000 0.292 25 G HA3 0.382 4.342 3.960 0.002 0.000 0.292 25 G C -0.271 174.571 174.900 -0.097 0.000 1.237 25 G CA -0.422 44.608 45.100 -0.116 0.000 0.978 25 G HN 0.676 nan 8.290 nan 0.000 0.498 26 D N -1.047 119.276 120.400 -0.128 0.000 2.478 26 D HA 0.575 5.216 4.640 0.002 0.000 0.263 26 D C 0.807 176.814 176.300 -0.489 0.000 1.153 26 D CA -0.128 53.678 54.000 -0.324 0.000 1.038 26 D CB 0.729 41.335 40.800 -0.323 0.000 1.120 26 D HN 0.551 nan 8.370 nan 0.000 0.564 27 G N -1.971 106.249 108.800 -0.966 0.000 2.695 27 G HA2 0.466 4.427 3.960 0.002 0.000 0.213 27 G HA3 0.466 4.427 3.960 0.002 0.000 0.213 27 G C 0.214 174.972 174.900 -0.236 0.000 1.406 27 G CA -0.631 44.166 45.100 -0.506 0.000 1.049 27 G HN 0.560 nan 8.290 nan 0.000 0.573 28 G N -0.361 108.488 108.800 0.082 0.000 2.985 28 G HA2 0.330 4.291 3.960 0.002 0.000 0.282 28 G HA3 0.330 4.291 3.960 0.002 0.000 0.282 28 G C 0.521 175.605 174.900 0.306 0.000 0.791 28 G CA -0.388 44.810 45.100 0.164 0.000 1.934 28 G HN 0.297 nan 8.290 nan 0.000 0.563 29 F N 2.115 122.140 119.950 0.125 0.000 2.027 29 F HA -0.251 4.277 4.527 0.002 0.000 0.297 29 F C 2.735 178.637 175.800 0.170 0.000 1.129 29 F CA 2.120 60.209 58.000 0.148 0.000 1.195 29 F CB -0.153 38.861 39.000 0.024 0.000 0.960 29 F HN 0.254 nan 8.300 nan 0.000 0.485 30 V N -0.423 119.772 119.914 0.468 0.000 2.278 30 V HA -0.384 3.737 4.120 0.002 0.000 0.251 30 V C 2.299 178.742 176.094 0.581 0.000 1.062 30 V CA 2.203 64.829 62.300 0.542 0.000 1.038 30 V CB -1.099 31.040 31.823 0.527 0.000 0.646 30 V HN 0.339 nan 8.190 nan 0.000 0.447 31 F N 0.178 120.268 119.950 0.234 0.000 2.186 31 F HA -0.100 4.427 4.527 0.001 0.000 0.299 31 F C 2.518 178.443 175.800 0.208 0.000 1.090 31 F CA 0.735 58.883 58.000 0.247 0.000 1.307 31 F CB -0.256 38.867 39.000 0.206 0.000 1.019 31 F HN 0.138 nan 8.300 nan 0.000 0.489 32 A N 0.190 123.199 122.820 0.314 0.000 1.933 32 A HA -0.152 4.169 4.320 0.002 0.000 0.218 32 A C 2.074 179.685 177.584 0.046 0.000 1.175 32 A CA 1.221 53.337 52.037 0.132 0.000 0.628 32 A CB -0.932 18.096 19.000 0.046 0.000 0.814 32 A HN 0.404 nan 8.150 nan 0.000 0.444 33 L N -0.731 120.510 121.223 0.031 0.000 2.217 33 L HA -0.100 4.241 4.340 0.002 0.000 0.211 33 L C 2.644 179.599 176.870 0.141 0.000 1.107 33 L CA 1.094 55.973 54.840 0.065 0.000 0.783 33 L CB -0.371 41.703 42.059 0.026 0.000 0.919 33 L HN 0.463 nan 8.230 nan 0.000 0.442 34 E N 1.299 121.612 120.200 0.189 0.000 2.072 34 E HA -0.204 4.147 4.350 0.002 0.000 0.191 34 E C 1.907 178.520 176.600 0.022 0.000 0.985 34 E CA 1.305 57.780 56.400 0.125 0.000 0.801 34 E CB 0.176 30.016 29.700 0.233 0.000 0.750 34 E HN 0.414 nan 8.360 nan 0.000 0.452 35 K N -0.052 120.369 120.400 0.035 0.000 2.288 35 K HA -0.001 4.319 4.320 0.002 0.000 0.201 35 K C 2.131 178.708 176.600 -0.037 0.000 1.048 35 K CA 0.609 56.896 56.287 -0.001 0.000 0.956 35 K CB 0.093 32.610 32.500 0.028 0.000 0.746 35 K HN 0.017 nan 8.250 nan 0.000 0.461 36 R N -0.485 119.998 120.500 -0.030 0.000 2.300 36 R HA 0.060 4.401 4.340 0.002 0.000 0.199 36 R C 0.711 176.822 176.300 -0.316 0.000 0.920 36 R CA 0.583 56.646 56.100 -0.061 0.000 1.046 36 R CB 0.636 30.990 30.300 0.090 0.000 0.984 36 R HN 0.289 nan 8.270 nan 0.000 0.493 37 G N 0.491 109.097 108.800 -0.324 0.000 2.140 37 G HA2 -0.266 3.695 3.960 0.002 0.000 0.211 37 G HA3 -0.266 3.695 3.960 0.002 0.000 0.211 37 G C 0.013 174.467 174.900 -0.743 0.000 1.013 37 G CA -0.220 44.567 45.100 -0.522 0.000 0.705 37 G HN 0.391 nan 8.290 nan 0.000 0.508 38 Y N -1.286 118.968 120.300 -0.077 0.000 2.527 38 Y HA 0.512 5.063 4.550 0.002 0.000 0.247 38 Y C 0.889 176.832 175.900 0.073 0.000 1.138 38 Y CA -0.356 57.710 58.100 -0.056 0.000 1.228 38 Y CB 1.203 39.631 38.460 -0.054 0.000 1.252 38 Y HN 0.210 nan 8.280 nan 0.000 0.531 39 V N 1.424 121.445 119.914 0.178 0.000 2.482 39 V HA 0.238 4.359 4.120 0.002 0.000 0.295 39 V C -0.333 175.770 176.094 0.014 0.000 1.026 39 V CA -1.599 60.824 62.300 0.205 0.000 0.856 39 V CB 1.950 34.008 31.823 0.392 0.000 1.001 39 V HN -0.013 nan 8.190 nan 0.000 0.424 40 K N 3.214 123.574 120.400 -0.067 0.000 2.322 40 K HA 0.449 4.770 4.320 0.002 0.000 0.283 40 K C 1.098 177.392 176.600 -0.510 0.000 1.042 40 K CA 0.105 56.265 56.287 -0.213 0.000 0.958 40 K CB 1.392 33.799 32.500 -0.155 0.000 0.984 40 K HN 0.839 nan 8.250 nan 0.000 0.473 41 A N 4.218 126.646 122.820 -0.654 0.000 2.263 41 A HA 0.006 4.327 4.320 0.002 0.000 0.205 41 A C 1.173 178.274 177.584 -0.805 0.000 1.226 41 A CA 1.055 52.368 52.037 -1.206 0.000 0.810 41 A CB -0.557 18.120 19.000 -0.539 0.000 0.784 41 A HN 0.972 nan 8.150 nan 0.000 0.486 42 G N 1.011 109.519 108.800 -0.488 0.000 2.679 42 G HA2 0.076 4.037 3.960 0.002 0.000 0.185 42 G HA3 0.076 4.037 3.960 0.002 0.000 0.185 42 G C -0.468 174.280 174.900 -0.253 0.000 1.656 42 G CA 0.767 45.716 45.100 -0.252 0.000 0.892 42 G HN 0.402 nan 8.290 nan 0.000 0.389 43 P HA 0.036 nan 4.420 nan 0.000 0.257 43 P C -0.643 176.784 177.300 0.211 0.000 1.281 43 P CA -0.248 62.892 63.100 0.067 0.000 0.826 43 P CB -0.176 31.552 31.700 0.046 0.000 1.237 44 W N 0.618 121.954 121.300 0.060 0.000 5.963 44 W HA -0.185 4.475 4.660 0.001 0.000 0.400 44 W C 0.362 176.895 176.519 0.023 0.000 1.530 44 W CA 0.596 57.998 57.345 0.095 0.000 1.004 44 W CB -3.028 26.533 29.460 0.169 0.000 2.706 44 W HN 0.052 nan 8.180 nan 0.000 1.495 45 T N -1.594 112.983 114.554 0.038 0.000 2.899 45 T HA 0.513 4.864 4.350 0.002 0.000 0.284 45 T C -1.028 173.550 174.700 -0.202 0.000 1.004 45 T CA -1.216 60.728 62.100 -0.260 0.000 1.043 45 T CB 2.174 70.734 68.868 -0.514 0.000 1.013 45 T HN 0.004 nan 8.240 nan 0.000 0.518 46 P HA 0.137 nan 4.420 nan 0.000 0.254 46 P C 0.903 178.096 177.300 -0.177 0.000 1.494 46 P CA -0.118 62.584 63.100 -0.663 0.000 0.961 46 P CB 0.082 30.924 31.700 -1.430 0.000 1.493 47 E N 0.166 120.315 120.200 -0.085 0.000 2.501 47 E HA -0.128 4.223 4.350 0.002 0.000 0.203 47 E C 1.235 177.921 176.600 0.143 0.000 1.072 47 E CA 0.775 57.188 56.400 0.022 0.000 0.885 47 E CB -0.803 28.894 29.700 -0.005 0.000 0.813 47 E HN 0.224 nan 8.360 nan 0.000 0.556 48 A N 1.214 124.204 122.820 0.284 0.000 2.119 48 A HA 0.298 4.619 4.320 0.002 0.000 0.216 48 A C 2.389 180.152 177.584 0.299 0.000 1.152 48 A CA 0.922 53.189 52.037 0.383 0.000 0.708 48 A CB -0.307 18.991 19.000 0.496 0.000 0.805 48 A HN 0.374 nan 8.150 nan 0.000 0.460 49 A N -0.082 122.934 122.820 0.326 0.000 2.076 49 A HA 0.043 4.364 4.320 0.002 0.000 0.220 49 A C 2.054 179.732 177.584 0.157 0.000 1.160 49 A CA 2.075 54.283 52.037 0.286 0.000 0.653 49 A CB -0.628 18.552 19.000 0.300 0.000 0.801 49 A HN 1.200 nan 8.150 nan 0.000 0.455 50 V N -4.582 115.396 119.914 0.107 0.000 3.455 50 V HA 0.166 4.287 4.120 0.002 0.000 0.250 50 V C 1.523 177.601 176.094 -0.026 0.000 1.230 50 V CA 1.005 63.332 62.300 0.044 0.000 1.105 50 V CB -0.320 31.524 31.823 0.036 0.000 0.850 50 V HN 0.426 nan 8.190 nan 0.000 0.461 51 E N 0.369 120.531 120.200 -0.064 0.000 2.230 51 E HA 0.078 4.429 4.350 0.002 0.000 0.192 51 E C 0.129 176.301 176.600 -0.712 0.000 0.987 51 E CA 0.998 57.196 56.400 -0.338 0.000 0.841 51 E CB 0.040 29.565 29.700 -0.292 0.000 0.783 51 E HN 0.756 nan 8.360 nan 0.000 0.481 52 H N -0.661 118.446 119.070 0.063 0.000 2.696 52 H HA 0.109 4.666 4.556 0.002 0.000 0.221 52 H C -2.092 173.205 175.328 -0.053 0.000 1.399 52 H CA -1.164 54.878 56.048 -0.010 0.000 1.408 52 H CB 0.851 30.573 29.762 -0.067 0.000 1.853 52 H HN 0.072 nan 8.280 nan 0.000 0.546 53 P HA -0.228 nan 4.420 nan 0.000 0.215 53 P C 1.588 178.909 177.300 0.036 0.000 1.153 53 P CA 1.438 64.580 63.100 0.069 0.000 0.853 53 P CB 0.446 32.184 31.700 0.063 0.000 0.788 54 E N 1.195 121.401 120.200 0.010 0.000 2.209 54 E HA -0.182 4.169 4.350 0.002 0.000 0.196 54 E C 1.911 178.465 176.600 -0.077 0.000 0.993 54 E CA 1.801 58.194 56.400 -0.012 0.000 0.819 54 E CB -1.368 28.331 29.700 -0.002 0.000 0.745 54 E HN 0.241 nan 8.360 nan 0.000 0.477 55 A N 1.552 124.255 122.820 -0.195 0.000 1.854 55 A HA -0.014 4.307 4.320 0.002 0.000 0.214 55 A C 2.666 180.099 177.584 -0.252 0.000 1.192 55 A CA 1.512 53.314 52.037 -0.391 0.000 0.611 55 A CB -0.733 17.623 19.000 -1.074 0.000 0.832 55 A HN 0.141 nan 8.150 nan 0.000 0.442 56 V N 0.367 120.200 119.914 -0.135 0.000 2.332 56 V HA -0.287 3.834 4.120 0.002 0.000 0.248 56 V C 2.640 178.805 176.094 0.118 0.000 1.055 56 V CA 2.390 64.694 62.300 0.008 0.000 1.038 56 V CB -0.927 31.013 31.823 0.195 0.000 0.651 56 V HN 0.649 nan 8.190 nan 0.000 0.450 57 R N 0.032 120.605 120.500 0.121 0.000 2.073 57 R HA -0.257 4.084 4.340 0.002 0.000 0.234 57 R C 2.468 178.838 176.300 0.117 0.000 1.134 57 R CA 2.099 58.300 56.100 0.169 0.000 0.952 57 R CB -0.335 30.030 30.300 0.108 0.000 0.850 57 R HN 0.495 nan 8.270 nan 0.000 0.433 58 Q N 0.769 120.577 119.800 0.013 0.000 2.181 58 Q HA -0.134 4.207 4.340 0.002 0.000 0.205 58 Q C 1.904 177.863 176.000 -0.068 0.000 0.980 58 Q CA 1.570 57.356 55.803 -0.029 0.000 0.862 58 Q CB -0.320 28.375 28.738 -0.072 0.000 0.905 58 Q HN 0.488 nan 8.270 nan 0.000 0.429 59 L N -0.770 120.374 121.223 -0.131 0.000 2.023 59 L HA -0.194 4.147 4.340 0.002 0.000 0.205 59 L C 2.296 179.192 176.870 0.042 0.000 1.073 59 L CA 1.403 56.073 54.840 -0.282 0.000 0.745 59 L CB -0.488 41.145 42.059 -0.710 0.000 0.900 59 L HN 0.419 nan 8.230 nan 0.000 0.435 60 H N 0.195 119.506 119.070 0.400 0.000 2.390 60 H HA -0.182 4.375 4.556 0.002 0.000 0.298 60 H C 2.406 177.888 175.328 0.258 0.000 1.106 60 H CA 1.542 57.877 56.048 0.479 0.000 1.297 60 H CB -0.077 29.870 29.762 0.309 0.000 1.375 60 H HN 0.309 nan 8.280 nan 0.000 0.509 61 R N 0.484 121.136 120.500 0.253 0.000 2.092 61 R HA -0.081 4.260 4.340 0.002 0.000 0.231 61 R C 2.315 178.655 176.300 0.067 0.000 1.119 61 R CA 1.022 57.203 56.100 0.135 0.000 0.970 61 R CB 0.024 30.372 30.300 0.080 0.000 0.864 61 R HN 0.495 nan 8.270 nan 0.000 0.440 62 E N -0.185 119.992 120.200 -0.038 0.000 2.106 62 E HA -0.165 4.186 4.350 0.002 0.000 0.192 62 E C 1.670 178.207 176.600 -0.105 0.000 0.984 62 E CA 1.112 57.423 56.400 -0.147 0.000 0.806 62 E CB -0.079 29.427 29.700 -0.323 0.000 0.750 62 E HN 0.323 nan 8.360 nan 0.000 0.458 63 F N 0.491 120.505 119.950 0.106 0.000 2.113 63 F HA -0.162 4.366 4.527 0.001 0.000 0.297 63 F C 2.345 178.206 175.800 0.101 0.000 1.103 63 F CA 0.233 58.305 58.000 0.120 0.000 1.248 63 F CB -0.151 38.965 39.000 0.194 0.000 0.999 63 F HN 0.045 nan 8.300 nan 0.000 0.475 64 L N 0.864 122.265 121.223 0.296 0.000 2.043 64 L HA -0.228 4.113 4.340 0.002 0.000 0.212 64 L C 2.448 179.399 176.870 0.135 0.000 1.075 64 L CA 1.767 56.719 54.840 0.186 0.000 0.752 64 L CB -0.636 41.511 42.059 0.146 0.000 0.891 64 L HN 0.027 nan 8.230 nan 0.000 0.432 65 R N -0.676 119.887 120.500 0.105 0.000 2.115 65 R HA -0.085 4.256 4.340 0.002 0.000 0.230 65 R C 2.000 178.346 176.300 0.076 0.000 1.111 65 R CA 1.103 57.245 56.100 0.070 0.000 0.976 65 R CB -0.307 30.012 30.300 0.032 0.000 0.870 65 R HN 0.500 nan 8.270 nan 0.000 0.445 66 A N -0.589 122.288 122.820 0.096 0.000 2.168 66 A HA 0.145 4.466 4.320 0.002 0.000 0.215 66 A C 1.434 179.081 177.584 0.105 0.000 1.152 66 A CA 1.051 53.144 52.037 0.094 0.000 0.716 66 A CB -0.149 18.935 19.000 0.139 0.000 0.794 66 A HN 0.597 nan 8.150 nan 0.000 0.465 67 G N -1.586 107.289 108.800 0.125 0.000 2.192 67 G HA2 -0.158 3.803 3.960 0.002 0.000 0.193 67 G HA3 -0.158 3.803 3.960 0.002 0.000 0.193 67 G C 0.406 175.373 174.900 0.112 0.000 0.999 67 G CA 0.387 45.562 45.100 0.124 0.000 0.659 67 G HN 0.966 nan 8.290 nan 0.000 0.503 68 S N -0.165 115.611 115.700 0.128 0.000 2.549 68 S HA 0.323 4.794 4.470 0.002 0.000 0.286 68 S C 1.308 175.946 174.600 0.063 0.000 1.314 68 S CA 0.824 59.078 58.200 0.089 0.000 1.062 68 S CB 0.241 63.526 63.200 0.141 0.000 0.865 68 S HN 0.446 nan 8.310 nan 0.000 0.498 69 N N 2.042 120.742 118.700 -0.000 0.000 2.236 69 N HA 0.181 4.922 4.740 0.002 0.000 0.196 69 N C -1.123 174.389 175.510 0.003 0.000 1.114 69 N CA -0.129 52.917 53.050 -0.008 0.000 0.859 69 N CB 0.804 39.255 38.487 -0.060 0.000 0.982 69 N HN 0.269 nan 8.380 nan 0.000 0.493 70 V N 1.773 121.691 119.914 0.006 0.000 2.588 70 V HA 0.375 4.496 4.120 0.002 0.000 0.304 70 V C -0.625 175.476 176.094 0.013 0.000 1.042 70 V CA -0.610 61.722 62.300 0.053 0.000 0.877 70 V CB 1.962 33.876 31.823 0.151 0.000 0.996 70 V HN 0.155 nan 8.190 nan 0.000 0.425 71 M N 4.124 123.699 119.600 -0.042 0.000 2.103 71 M HA 0.425 4.906 4.480 0.002 0.000 0.350 71 M C -0.222 175.976 176.300 -0.170 0.000 1.100 71 M CA -0.167 55.060 55.300 -0.121 0.000 1.042 71 M CB 0.851 33.291 32.600 -0.268 0.000 1.368 71 M HN 0.672 nan 8.290 nan 0.000 0.404 72 Q N 1.772 121.504 119.800 -0.113 0.000 2.304 72 Q HA 0.187 4.528 4.340 0.002 0.000 0.260 72 Q C 0.476 176.421 176.000 -0.092 0.000 0.965 72 Q CA -0.039 55.685 55.803 -0.132 0.000 0.898 72 Q CB 0.896 29.586 28.738 -0.081 0.000 1.196 72 Q HN 0.674 nan 8.270 nan 0.000 0.402 73 T N -0.434 114.074 114.554 -0.077 0.000 2.934 73 T HA -0.037 4.314 4.350 0.002 0.000 0.306 73 T C 0.043 174.842 174.700 0.165 0.000 1.042 73 T CA -0.355 61.781 62.100 0.060 0.000 1.145 73 T CB 0.219 69.186 68.868 0.165 0.000 0.982 73 T HN 0.442 nan 8.240 nan 0.000 0.544 74 F N 4.448 124.411 119.950 0.022 0.000 2.833 74 F HA 0.263 4.791 4.527 0.001 0.000 0.327 74 F C 0.916 176.825 175.800 0.181 0.000 1.184 74 F CA -1.176 56.856 58.000 0.054 0.000 1.328 74 F CB -1.368 37.659 39.000 0.046 0.000 1.440 74 F HN 0.881 nan 8.300 nan 0.000 0.569 75 T N -0.806 113.836 114.554 0.147 0.000 2.884 75 T HA 0.670 5.021 4.350 0.002 0.000 0.277 75 T C -0.672 174.135 174.700 0.179 0.000 0.976 75 T CA -0.573 61.603 62.100 0.128 0.000 0.956 75 T CB 2.048 71.037 68.868 0.201 0.000 1.113 75 T HN 0.355 nan 8.240 nan 0.000 0.554 76 F N -1.247 118.686 119.950 -0.028 0.000 2.688 76 F HA 0.570 5.098 4.527 0.002 0.000 0.308 76 F C -1.793 174.032 175.800 0.042 0.000 1.117 76 F CA -1.821 56.181 58.000 0.003 0.000 0.976 76 F CB 0.928 39.896 39.000 -0.054 0.000 1.291 76 F HN 0.792 nan 8.300 nan 0.000 0.439 77 Y N 3.879 123.965 120.300 -0.356 0.000 2.304 77 Y HA 0.705 5.255 4.550 0.001 0.000 0.328 77 Y C 0.462 175.993 175.900 -0.615 0.000 1.123 77 Y CA -0.199 57.637 58.100 -0.441 0.000 1.218 77 Y CB 0.985 39.396 38.460 -0.082 0.000 1.207 77 Y HN 1.087 nan 8.280 nan 0.000 0.495 94 I N 2.915 123.491 120.570 0.010 0.000 8.342 94 I HA -0.227 3.944 4.170 0.002 0.000 0.126 94 I C -0.366 175.777 176.117 0.043 0.000 1.849 94 I CA 0.639 61.961 61.300 0.037 0.000 2.049 94 I CB -0.454 37.592 38.000 0.077 0.000 3.803 94 I HN 0.429 nan 8.210 nan 0.000 0.173 95 S N 5.139 120.859 115.700 0.035 0.000 3.159 95 S HA 0.150 4.621 4.470 0.002 0.000 0.375 95 S C 1.110 175.752 174.600 0.071 0.000 1.068 95 S CA 1.030 59.250 58.200 0.034 0.000 1.678 95 S CB -0.355 62.860 63.200 0.026 0.000 1.160 95 S HN 0.892 nan 8.310 nan 0.000 0.605 96 G N 3.089 111.930 108.800 0.070 0.000 2.626 96 G HA2 0.048 4.009 3.960 0.002 0.000 0.193 96 G HA3 0.048 4.009 3.960 0.002 0.000 0.193 96 G C 0.902 175.828 174.900 0.043 0.000 1.195 96 G CA 0.215 45.407 45.100 0.153 0.000 0.864 96 G HN 0.605 nan 8.290 nan 0.000 0.790 97 Q N 0.234 120.015 119.800 -0.031 0.000 2.119 97 Q HA -0.026 4.315 4.340 0.002 0.000 0.201 97 Q C 2.321 178.304 176.000 -0.028 0.000 0.972 97 Q CA 1.302 57.065 55.803 -0.067 0.000 0.847 97 Q CB 0.026 28.720 28.738 -0.073 0.000 0.903 97 Q HN 0.254 nan 8.270 nan 0.000 0.433 98 K N -0.376 120.024 120.400 -0.001 0.000 2.097 98 K HA -0.109 4.212 4.320 0.002 0.000 0.206 98 K C 1.881 178.501 176.600 0.033 0.000 1.049 98 K CA 1.124 57.419 56.287 0.012 0.000 0.933 98 K CB -0.209 32.301 32.500 0.016 0.000 0.717 98 K HN 0.071 nan 8.250 nan 0.000 0.442 99 V N 1.120 121.067 119.914 0.054 0.000 2.220 99 V HA -0.345 3.775 4.120 0.002 0.000 0.246 99 V C 1.701 177.842 176.094 0.077 0.000 1.049 99 V CA 2.361 64.710 62.300 0.083 0.000 1.003 99 V CB -0.800 31.102 31.823 0.132 0.000 0.634 99 V HN 0.421 nan 8.190 nan 0.000 0.444 100 N N -0.194 118.539 118.700 0.055 0.000 2.091 100 N HA -0.255 4.486 4.740 0.002 0.000 0.193 100 N C 1.841 177.363 175.510 0.021 0.000 1.021 100 N CA 1.839 54.898 53.050 0.015 0.000 0.862 100 N CB -0.189 38.238 38.487 -0.101 0.000 1.018 100 N HN 0.647 nan 8.380 nan 0.000 0.429 101 E N 0.547 120.750 120.200 0.005 0.000 2.072 101 E HA -0.122 4.229 4.350 0.002 0.000 0.191 101 E C 2.159 178.789 176.600 0.050 0.000 0.985 101 E CA 0.921 57.331 56.400 0.016 0.000 0.801 101 E CB -0.115 29.585 29.700 0.001 0.000 0.750 101 E HN 0.401 nan 8.360 nan 0.000 0.452 102 A N 1.742 124.598 122.820 0.060 0.000 1.940 102 A HA -0.148 4.173 4.320 0.002 0.000 0.219 102 A C 2.394 180.049 177.584 0.117 0.000 1.176 102 A CA 1.750 53.835 52.037 0.080 0.000 0.631 102 A CB -0.625 18.424 19.000 0.081 0.000 0.814 102 A HN 0.291 nan 8.150 nan 0.000 0.446 103 A N -0.768 122.137 122.820 0.142 0.000 1.845 103 A HA -0.176 4.145 4.320 0.002 0.000 0.215 103 A C 2.319 180.001 177.584 0.163 0.000 1.195 103 A CA 1.644 53.805 52.037 0.207 0.000 0.616 103 A CB -1.421 17.713 19.000 0.224 0.000 0.832 103 A HN 0.616 nan 8.150 nan 0.000 0.443 104 C N -0.200 119.177 119.300 0.128 0.000 2.401 104 C HA -0.144 4.317 4.460 0.002 0.000 0.276 104 C C 2.400 177.424 174.990 0.057 0.000 1.233 104 C CA 1.159 60.237 59.018 0.100 0.000 1.753 104 C CB -1.313 26.498 27.740 0.117 0.000 2.029 104 C HN 0.595 nan 8.230 nan 0.000 0.478 105 D N 0.805 121.243 120.400 0.064 0.000 2.084 105 D HA -0.076 4.565 4.640 0.002 0.000 0.194 105 D C 1.951 178.279 176.300 0.047 0.000 0.990 105 D CA 1.183 55.213 54.000 0.049 0.000 0.826 105 D CB -0.450 40.380 40.800 0.051 0.000 0.971 105 D HN 0.459 nan 8.370 nan 0.000 0.453 106 I N 1.379 121.998 120.570 0.082 0.000 2.208 106 I HA -0.296 3.875 4.170 0.002 0.000 0.245 106 I C 2.541 178.676 176.117 0.029 0.000 1.097 106 I CA 1.122 62.485 61.300 0.105 0.000 1.363 106 I CB -0.332 37.791 38.000 0.205 0.000 1.051 106 I HN -0.077 nan 8.210 nan 0.000 0.413 107 A N 1.137 123.926 122.820 -0.052 0.000 1.851 107 A HA -0.298 4.023 4.320 0.002 0.000 0.216 107 A C 2.352 179.829 177.584 -0.179 0.000 1.195 107 A CA 2.328 54.182 52.037 -0.304 0.000 0.622 107 A CB -0.656 18.195 19.000 -0.248 0.000 0.831 107 A HN 0.336 nan 8.150 nan 0.000 0.444 108 R N 0.237 120.690 120.500 -0.078 0.000 2.103 108 R HA -0.214 4.127 4.340 0.002 0.000 0.242 108 R C 2.333 178.617 176.300 -0.026 0.000 1.142 108 R CA 2.417 58.491 56.100 -0.043 0.000 0.960 108 R CB -0.944 29.349 30.300 -0.011 0.000 0.858 108 R HN 0.738 nan 8.270 nan 0.000 0.439 109 Q N -0.321 119.474 119.800 -0.009 0.000 2.030 109 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 109 Q C 1.834 177.840 176.000 0.009 0.000 0.986 109 Q CA 2.374 58.182 55.803 0.009 0.000 0.843 109 Q CB -0.103 28.652 28.738 0.029 0.000 0.904 109 Q HN 0.295 nan 8.270 nan 0.000 0.420 110 V N 1.218 121.133 119.914 0.002 0.000 2.358 110 V HA -0.221 3.900 4.120 0.002 0.000 0.246 110 V C 2.490 178.585 176.094 0.003 0.000 1.047 110 V CA 1.590 63.902 62.300 0.021 0.000 1.035 110 V CB -1.099 30.757 31.823 0.055 0.000 0.658 110 V HN 0.558 nan 8.190 nan 0.000 0.452 111 A N -0.043 122.754 122.820 -0.038 0.000 1.917 111 A HA -0.298 4.023 4.320 0.002 0.000 0.219 111 A C 2.000 179.582 177.584 -0.004 0.000 1.182 111 A CA 2.194 54.215 52.037 -0.026 0.000 0.633 111 A CB -0.676 18.295 19.000 -0.049 0.000 0.819 111 A HN 0.531 nan 8.150 nan 0.000 0.448 112 D N -0.374 120.024 120.400 -0.004 0.000 2.218 112 D HA -0.109 4.532 4.640 0.002 0.000 0.204 112 D C 1.692 177.996 176.300 0.007 0.000 0.976 112 D CA 1.159 55.160 54.000 0.002 0.000 0.853 112 D CB -0.341 40.461 40.800 0.004 0.000 0.939 112 D HN 0.668 nan 8.370 nan 0.000 0.481 113 E N -0.079 120.129 120.200 0.013 0.000 2.409 113 E HA 0.104 4.455 4.350 0.002 0.000 0.198 113 E C 1.120 177.730 176.600 0.017 0.000 1.024 113 E CA 0.287 56.698 56.400 0.018 0.000 0.861 113 E CB 0.366 30.082 29.700 0.028 0.000 0.788 113 E HN 0.156 nan 8.360 nan 0.000 0.521 114 G N 0.268 109.078 108.800 0.016 0.000 2.911 114 G HA2 0.098 4.059 3.960 0.002 0.000 0.299 114 G HA3 0.098 4.059 3.960 0.002 0.000 0.299 114 G C -1.464 173.437 174.900 0.002 0.000 1.283 114 G CA -0.672 44.436 45.100 0.013 0.000 0.805 114 G HN -0.053 nan 8.290 nan 0.000 0.548 115 D N 0.555 120.953 120.400 -0.004 0.000 2.713 115 D HA 0.565 5.206 4.640 0.002 0.000 0.229 115 D C 0.262 176.564 176.300 0.003 0.000 1.136 115 D CA 0.298 54.287 54.000 -0.018 0.000 1.010 115 D CB -0.250 40.517 40.800 -0.054 0.000 1.084 115 D HN 0.650 nan 8.370 nan 0.000 0.495 116 A N 1.427 124.253 122.820 0.010 0.000 2.594 116 A HA 0.695 5.016 4.320 0.002 0.000 0.291 116 A C -1.597 176.003 177.584 0.027 0.000 1.105 116 A CA -0.692 51.357 52.037 0.021 0.000 0.694 116 A CB 1.044 20.061 19.000 0.028 0.000 1.291 116 A HN 0.244 nan 8.150 nan 0.000 0.410 117 L N -0.109 121.149 121.223 0.058 0.000 2.303 117 L HA 0.733 5.074 4.340 0.002 0.000 0.266 117 L C -0.074 176.813 176.870 0.027 0.000 1.011 117 L CA -0.688 54.203 54.840 0.086 0.000 0.818 117 L CB 1.718 43.912 42.059 0.224 0.000 1.326 117 L HN 0.459 nan 8.230 nan 0.000 0.435 118 V N 0.483 120.371 119.914 -0.043 0.000 2.547 118 V HA 0.895 5.016 4.120 0.002 0.000 0.299 118 V C -0.205 175.667 176.094 -0.371 0.000 1.040 118 V CA -0.643 61.559 62.300 -0.163 0.000 0.913 118 V CB 1.510 33.256 31.823 -0.128 0.000 0.992 118 V HN 0.855 nan 8.190 nan 0.000 0.449 119 A N 2.651 125.166 122.820 -0.508 0.000 2.398 119 A HA 0.834 5.155 4.320 0.002 0.000 0.301 119 A C -0.046 177.132 177.584 -0.678 0.000 1.041 119 A CA -0.194 51.316 52.037 -0.878 0.000 0.711 119 A CB 1.615 19.866 19.000 -1.249 0.000 1.240 119 A HN 1.075 nan 8.150 nan 0.000 0.420 120 G N 0.524 108.781 108.800 -0.905 0.000 2.348 120 G HA2 0.591 4.551 3.960 0.002 0.000 0.312 120 G HA3 0.591 4.551 3.960 0.002 0.000 0.312 120 G C 0.079 174.349 174.900 -1.050 0.000 1.126 120 G CA 0.106 44.283 45.100 -1.538 0.000 0.865 120 G HN 1.210 nan 8.290 nan 0.000 0.474 121 G N -0.844 107.602 108.800 -0.589 0.000 2.498 121 G HA2 0.808 4.769 3.960 0.002 0.000 0.312 121 G HA3 0.808 4.769 3.960 0.002 0.000 0.312 121 G C -0.826 174.109 174.900 0.058 0.000 1.230 121 G CA -0.318 44.663 45.100 -0.199 0.000 0.968 121 G HN 1.532 nan 8.290 nan 0.000 0.481 122 V N -1.539 118.377 119.914 0.002 0.000 3.049 122 V HA 0.961 5.081 4.120 0.002 0.000 0.309 122 V C -0.203 175.798 176.094 -0.154 0.000 1.148 122 V CA -0.371 61.944 62.300 0.026 0.000 0.990 122 V CB 1.277 33.101 31.823 0.002 0.000 1.039 122 V HN 1.466 nan 8.190 nan 0.000 0.430 123 S N 1.634 117.236 115.700 -0.163 0.000 2.794 123 S HA 0.583 5.054 4.470 0.002 0.000 0.299 123 S C -0.717 173.792 174.600 -0.151 0.000 1.179 123 S CA -1.114 56.757 58.200 -0.549 0.000 0.838 123 S CB 1.280 64.218 63.200 -0.437 0.000 1.206 123 S HN 0.932 nan 8.310 nan 0.000 0.523 124 Q N 1.251 120.902 119.800 -0.248 0.000 2.304 124 Q HA 0.266 4.607 4.340 0.002 0.000 0.315 124 Q C -0.133 175.970 176.000 0.172 0.000 1.075 124 Q CA 0.628 56.557 55.803 0.209 0.000 0.988 124 Q CB 0.005 28.831 28.738 0.147 0.000 1.146 124 Q HN 0.747 nan 8.270 nan 0.000 0.383 125 T N -0.517 114.175 114.554 0.230 0.000 2.887 125 T HA 0.328 4.679 4.350 0.002 0.000 0.288 125 T C -2.216 172.558 174.700 0.124 0.000 1.021 125 T CA -2.313 59.850 62.100 0.106 0.000 1.000 125 T CB 1.682 70.509 68.868 -0.068 0.000 1.034 125 T HN 0.188 nan 8.240 nan 0.000 0.467 126 P HA -0.196 nan 4.420 nan 0.000 0.218 126 P C 1.627 178.994 177.300 0.112 0.000 1.152 126 P CA 1.327 64.500 63.100 0.122 0.000 0.857 126 P CB -0.060 31.716 31.700 0.127 0.000 0.787 127 S N -1.356 114.390 115.700 0.076 0.000 2.444 127 S HA -0.278 4.193 4.470 0.002 0.000 0.225 127 S C 1.686 176.348 174.600 0.103 0.000 1.042 127 S CA 1.616 59.850 58.200 0.058 0.000 1.132 127 S CB -1.698 61.501 63.200 -0.001 0.000 1.099 127 S HN 0.144 nan 8.310 nan 0.000 0.417 128 Y N 1.971 122.293 120.300 0.036 0.000 2.181 128 Y HA -0.225 4.326 4.550 0.001 0.000 0.279 128 Y C 1.816 177.706 175.900 -0.015 0.000 1.228 128 Y CA 1.423 59.543 58.100 0.033 0.000 1.164 128 Y CB -0.344 38.127 38.460 0.018 0.000 0.959 128 Y HN 0.173 nan 8.280 nan 0.000 0.521 129 L N -0.461 120.893 121.223 0.218 0.000 2.610 129 L HA -0.013 4.328 4.340 0.002 0.000 0.232 129 L C 1.748 178.671 176.870 0.088 0.000 1.149 129 L CA 1.718 56.653 54.840 0.158 0.000 0.872 129 L CB -1.536 40.628 42.059 0.174 0.000 0.992 129 L HN 0.448 nan 8.230 nan 0.000 0.447 130 S N -3.710 112.022 115.700 0.054 0.000 2.666 130 S HA 0.064 4.535 4.470 0.002 0.000 0.239 130 S C 0.781 175.375 174.600 -0.010 0.000 1.031 130 S CA -0.223 57.995 58.200 0.030 0.000 1.015 130 S CB -0.196 63.027 63.200 0.039 0.000 0.981 130 S HN 0.291 nan 8.310 nan 0.000 0.547 131 C N 1.461 120.728 119.300 -0.056 0.000 4.484 131 C HA -0.085 4.376 4.460 0.002 0.000 0.308 131 C C 0.347 175.285 174.990 -0.088 0.000 1.291 131 C CA 0.208 59.157 59.018 -0.115 0.000 2.078 131 C CB -2.413 25.283 27.740 -0.073 0.000 1.257 131 C HN 0.600 nan 8.230 nan 0.000 0.736 132 K N 1.696 122.050 120.400 -0.078 0.000 2.758 132 K HA 0.354 4.675 4.320 0.002 0.000 0.250 132 K C 0.716 177.264 176.600 -0.087 0.000 1.268 132 K CA 0.953 57.203 56.287 -0.061 0.000 1.228 132 K CB -0.156 32.321 32.500 -0.038 0.000 1.715 132 K HN 1.079 nan 8.250 nan 0.000 0.334 133 S N -0.228 115.415 115.700 -0.096 0.000 4.351 133 S HA -0.264 4.206 4.470 0.002 0.000 0.829 133 S C 1.165 175.593 174.600 -0.287 0.000 1.165 133 S CA 0.866 58.980 58.200 -0.143 0.000 1.157 133 S CB -0.215 62.911 63.200 -0.123 0.000 2.028 133 S HN 0.750 nan 8.310 nan 0.000 0.319 134 E N 2.785 122.654 120.200 -0.552 0.000 2.279 134 E HA -0.299 4.052 4.350 0.002 0.000 0.205 134 E C 1.568 177.747 176.600 -0.702 0.000 1.028 134 E CA 2.154 57.800 56.400 -1.258 0.000 0.830 134 E CB -0.624 28.149 29.700 -1.545 0.000 0.736 134 E HN 0.918 nan 8.360 nan 0.000 0.478 135 T N 0.696 115.006 114.554 -0.406 0.000 2.698 135 T HA -0.126 4.225 4.350 0.002 0.000 0.260 135 T C 1.565 176.142 174.700 -0.206 0.000 1.044 135 T CA 1.378 63.323 62.100 -0.258 0.000 1.149 135 T CB -0.270 68.493 68.868 -0.175 0.000 0.864 135 T HN 0.311 nan 8.240 nan 0.000 0.419 136 E N 0.749 120.843 120.200 -0.177 0.000 2.033 136 E HA -0.144 4.207 4.350 0.002 0.000 0.199 136 E C 2.439 178.936 176.600 -0.172 0.000 1.011 136 E CA 1.352 57.672 56.400 -0.134 0.000 0.815 136 E CB -0.669 28.971 29.700 -0.101 0.000 0.755 136 E HN 0.264 nan 8.360 nan 0.000 0.451 137 V N 1.827 121.614 119.914 -0.212 0.000 2.282 137 V HA -0.322 3.798 4.120 0.002 0.000 0.249 137 V C 2.349 178.139 176.094 -0.506 0.000 1.057 137 V CA 2.506 64.629 62.300 -0.294 0.000 1.032 137 V CB -0.341 31.416 31.823 -0.110 0.000 0.645 137 V HN 0.189 nan 8.190 nan 0.000 0.447 138 K N -0.402 119.769 120.400 -0.383 0.000 2.211 138 K HA -0.204 4.116 4.320 0.002 0.000 0.204 138 K C 2.193 178.747 176.600 -0.077 0.000 1.047 138 K CA 1.676 57.807 56.287 -0.260 0.000 0.935 138 K CB -0.168 32.243 32.500 -0.148 0.000 0.728 138 K HN 0.562 nan 8.250 nan 0.000 0.452 139 K N 0.359 120.716 120.400 -0.073 0.000 2.097 139 K HA -0.115 4.205 4.320 0.002 0.000 0.206 139 K C 2.033 178.664 176.600 0.052 0.000 1.049 139 K CA 1.392 57.703 56.287 0.041 0.000 0.933 139 K CB -0.149 32.345 32.500 -0.010 0.000 0.717 139 K HN 0.184 nan 8.250 nan 0.000 0.442 140 I N 0.744 121.257 120.570 -0.094 0.000 2.069 140 I HA -0.330 3.841 4.170 0.002 0.000 0.237 140 I C 2.147 178.341 176.117 0.128 0.000 1.053 140 I CA 1.753 63.027 61.300 -0.044 0.000 1.311 140 I CB -0.519 37.240 38.000 -0.403 0.000 1.030 140 I HN 0.116 nan 8.210 nan 0.000 0.398 141 F N -0.237 119.725 119.950 0.020 0.000 2.147 141 F HA -0.339 4.189 4.527 0.001 0.000 0.301 141 F C 2.689 178.472 175.800 -0.029 0.000 1.084 141 F CA 0.900 58.901 58.000 0.001 0.000 1.268 141 F CB -0.629 38.344 39.000 -0.046 0.000 1.009 141 F HN 0.276 nan 8.300 nan 0.000 0.486 142 H N -0.207 119.000 119.070 0.227 0.000 2.403 142 H HA -0.137 4.419 4.556 0.002 0.000 0.298 142 H C 2.190 177.572 175.328 0.089 0.000 1.059 142 H CA 1.372 57.502 56.048 0.136 0.000 1.363 142 H CB -0.453 29.355 29.762 0.078 0.000 1.410 142 H HN 0.399 nan 8.280 nan 0.000 0.528 143 Q N 1.007 120.927 119.800 0.200 0.000 2.096 143 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 143 Q C 1.849 177.867 176.000 0.029 0.000 0.982 143 Q CA 1.607 57.472 55.803 0.104 0.000 0.850 143 Q CB 0.187 28.993 28.738 0.113 0.000 0.901 143 Q HN 0.565 nan 8.270 nan 0.000 0.422 144 Q N -0.067 119.766 119.800 0.054 0.000 2.137 144 Q HA -0.105 4.236 4.340 0.002 0.000 0.198 144 Q C 2.174 178.046 176.000 -0.213 0.000 0.960 144 Q CA 0.846 56.574 55.803 -0.126 0.000 0.847 144 Q CB -0.122 28.636 28.738 0.034 0.000 0.915 144 Q HN 0.316 nan 8.270 nan 0.000 0.448 145 L N 1.808 123.078 121.223 0.078 0.000 2.042 145 L HA -0.245 4.096 4.340 0.002 0.000 0.210 145 L C 2.229 179.158 176.870 0.098 0.000 1.076 145 L CA 2.087 57.043 54.840 0.193 0.000 0.749 145 L CB -0.631 41.537 42.059 0.182 0.000 0.893 145 L HN 0.261 nan 8.230 nan 0.000 0.432 146 E N -0.688 119.538 120.200 0.044 0.000 2.035 146 E HA -0.274 4.077 4.350 0.002 0.000 0.204 146 E C 2.043 178.622 176.600 -0.034 0.000 1.025 146 E CA 2.714 59.125 56.400 0.018 0.000 0.835 146 E CB -0.330 29.370 29.700 -0.001 0.000 0.764 146 E HN 0.366 nan 8.360 nan 0.000 0.457 147 V N 0.449 120.268 119.914 -0.159 0.000 2.282 147 V HA -0.280 3.841 4.120 0.002 0.000 0.249 147 V C 2.266 178.304 176.094 -0.094 0.000 1.057 147 V CA 2.161 64.343 62.300 -0.197 0.000 1.032 147 V CB -0.747 30.852 31.823 -0.373 0.000 0.645 147 V HN 0.319 nan 8.190 nan 0.000 0.447 148 F N -1.319 118.633 119.950 0.004 0.000 2.202 148 F HA -0.174 4.354 4.527 0.001 0.000 0.301 148 F C 2.376 178.176 175.800 0.000 0.000 1.082 148 F CA 1.060 59.054 58.000 -0.008 0.000 1.313 148 F CB -0.863 38.126 39.000 -0.018 0.000 1.024 148 F HN 0.117 nan 8.300 nan 0.000 0.495 149 M N 0.073 119.784 119.600 0.184 0.000 2.077 149 M HA -0.145 4.336 4.480 0.002 0.000 0.261 149 M C 2.115 178.464 176.300 0.081 0.000 1.070 149 M CA 1.456 56.827 55.300 0.117 0.000 1.125 149 M CB -1.062 31.593 32.600 0.093 0.000 1.339 149 M HN -0.002 nan 8.290 nan 0.000 0.409 150 K N 0.343 120.777 120.400 0.058 0.000 2.211 150 K HA -0.095 4.226 4.320 0.002 0.000 0.204 150 K C 1.578 178.204 176.600 0.043 0.000 1.047 150 K CA 0.935 57.244 56.287 0.037 0.000 0.935 150 K CB -0.348 32.160 32.500 0.014 0.000 0.728 150 K HN 0.275 nan 8.250 nan 0.000 0.452 151 K N 0.617 121.055 120.400 0.065 0.000 2.374 151 K HA 0.100 4.421 4.320 0.002 0.000 0.196 151 K C -0.143 176.493 176.600 0.060 0.000 1.023 151 K CA -0.137 56.187 56.287 0.063 0.000 1.103 151 K CB 0.117 32.666 32.500 0.081 0.000 0.848 151 K HN 0.143 nan 8.250 nan 0.000 0.528 152 N N 1.178 119.917 118.700 0.065 0.000 2.754 152 N HA -0.137 4.603 4.740 0.002 0.000 0.248 152 N C 0.022 175.553 175.510 0.035 0.000 1.093 152 N CA 0.850 53.930 53.050 0.050 0.000 0.699 152 N CB -1.908 36.601 38.487 0.037 0.000 1.016 152 N HN 0.126 nan 8.380 nan 0.000 0.552 153 V N -1.696 118.238 119.914 0.034 0.000 2.752 153 V HA -0.057 4.064 4.120 0.002 0.000 0.306 153 V C 1.586 177.655 176.094 -0.042 0.000 1.099 153 V CA 0.348 62.617 62.300 -0.052 0.000 1.240 153 V CB 0.862 32.587 31.823 -0.165 0.000 0.887 153 V HN 0.082 nan 8.190 nan 0.000 0.499 154 D N 3.320 123.697 120.400 -0.038 0.000 2.117 154 D HA 0.052 4.693 4.640 0.002 0.000 0.197 154 D C 0.408 176.812 176.300 0.173 0.000 0.987 154 D CA 2.397 56.447 54.000 0.082 0.000 0.829 154 D CB 0.072 40.969 40.800 0.162 0.000 0.961 154 D HN 0.824 nan 8.370 nan 0.000 0.460 155 F N -1.648 118.268 119.950 -0.056 0.000 2.711 155 F HA 0.547 5.075 4.527 0.001 0.000 0.313 155 F C -1.576 174.152 175.800 -0.120 0.000 1.141 155 F CA -1.374 56.590 58.000 -0.061 0.000 0.941 155 F CB 0.915 39.894 39.000 -0.034 0.000 1.349 155 F HN -0.380 nan 8.300 nan 0.000 0.464 156 L N 2.189 123.407 121.223 -0.007 0.000 2.330 156 L HA 0.704 5.045 4.340 0.002 0.000 0.271 156 L C -0.790 176.050 176.870 -0.050 0.000 1.013 156 L CA -0.957 53.774 54.840 -0.181 0.000 0.816 156 L CB 2.127 44.123 42.059 -0.104 0.000 1.287 156 L HN 0.597 nan 8.230 nan 0.000 0.435 157 I N 1.353 121.830 120.570 -0.156 0.000 2.534 157 I HA 0.447 4.618 4.170 0.002 0.000 0.288 157 I C -0.501 175.586 176.117 -0.051 0.000 1.077 157 I CA -0.560 60.700 61.300 -0.067 0.000 1.051 157 I CB 2.181 40.129 38.000 -0.087 0.000 1.234 157 I HN 0.624 nan 8.210 nan 0.000 0.425 158 A N 6.640 129.478 122.820 0.030 0.000 2.412 158 A HA 0.565 4.886 4.320 0.002 0.000 0.334 158 A C -0.029 177.642 177.584 0.146 0.000 1.419 158 A CA -0.450 51.718 52.037 0.218 0.000 0.930 158 A CB 0.063 19.249 19.000 0.309 0.000 1.149 158 A HN 0.803 nan 8.150 nan 0.000 0.515 159 E N 0.908 121.040 120.200 -0.113 0.000 2.405 159 E HA 0.561 4.912 4.350 0.002 0.000 0.249 159 E C -1.106 175.235 176.600 -0.431 0.000 1.028 159 E CA -1.248 55.058 56.400 -0.156 0.000 0.897 159 E CB 0.382 30.056 29.700 -0.043 0.000 1.262 159 E HN 0.400 nan 8.360 nan 0.000 0.442 160 Y N -0.714 119.337 120.300 -0.416 0.000 2.951 160 Y HA -0.209 4.342 4.550 0.001 0.000 0.173 160 Y C -1.174 174.309 175.900 -0.694 0.000 1.593 160 Y CA 0.857 58.687 58.100 -0.451 0.000 0.902 160 Y CB -1.408 36.816 38.460 -0.394 0.000 1.452 160 Y HN 0.369 nan 8.280 nan 0.000 0.358 161 F N 0.839 120.771 119.950 -0.030 0.000 2.617 161 F HA 0.289 4.817 4.527 0.002 0.000 0.325 161 F C 0.582 176.287 175.800 -0.159 0.000 1.179 161 F CA -0.910 57.037 58.000 -0.088 0.000 0.965 161 F CB 1.573 40.504 39.000 -0.116 0.000 1.232 161 F HN 0.142 nan 8.300 nan 0.000 0.461 162 E N 2.071 122.265 120.200 -0.010 0.000 2.496 162 E HA 0.165 4.516 4.350 0.002 0.000 0.200 162 E C -1.161 175.016 176.600 -0.706 0.000 1.016 162 E CA -0.119 56.105 56.400 -0.293 0.000 0.962 162 E CB 0.342 29.846 29.700 -0.326 0.000 1.071 162 E HN 0.578 nan 8.360 nan 0.000 0.457 163 H N -1.542 117.398 119.070 -0.217 0.000 3.278 163 H HA 0.008 4.565 4.556 0.002 0.000 0.326 163 H C 0.935 175.986 175.328 -0.461 0.000 1.113 163 H CA -0.523 55.272 56.048 -0.422 0.000 1.553 163 H CB 0.786 30.142 29.762 -0.677 0.000 1.997 163 H HN -0.059 nan 8.280 nan 0.000 0.456 164 V N 0.121 119.871 119.914 -0.272 0.000 2.282 164 V HA -0.272 3.849 4.120 0.002 0.000 0.249 164 V C 1.929 177.779 176.094 -0.406 0.000 1.057 164 V CA 1.976 64.101 62.300 -0.292 0.000 1.032 164 V CB -0.289 31.411 31.823 -0.204 0.000 0.645 164 V HN 0.570 nan 8.190 nan 0.000 0.447 165 E N 0.712 120.657 120.200 -0.425 0.000 2.132 165 E HA -0.319 4.032 4.350 0.002 0.000 0.218 165 E C 2.187 178.223 176.600 -0.940 0.000 1.058 165 E CA 2.504 58.573 56.400 -0.552 0.000 0.882 165 E CB -0.545 28.901 29.700 -0.423 0.000 0.774 165 E HN 0.887 nan 8.360 nan 0.000 0.467 166 E N -0.434 119.179 120.200 -0.978 0.000 2.028 166 E HA -0.112 4.239 4.350 0.002 0.000 0.190 166 E C 2.073 178.319 176.600 -0.590 0.000 0.984 166 E CA 0.880 56.771 56.400 -0.850 0.000 0.800 166 E CB -0.197 28.872 29.700 -1.052 0.000 0.758 166 E HN 0.229 nan 8.360 nan 0.000 0.448 167 A N 0.856 123.155 122.820 -0.868 0.000 1.903 167 A HA -0.229 4.092 4.320 0.002 0.000 0.219 167 A C 2.433 179.668 177.584 -0.582 0.000 1.191 167 A CA 1.952 53.267 52.037 -1.203 0.000 0.638 167 A CB -1.060 17.412 19.000 -0.880 0.000 0.823 167 A HN 0.262 nan 8.150 nan 0.000 0.451 168 V N -1.791 117.895 119.914 -0.380 0.000 2.392 168 V HA -0.295 3.826 4.120 0.002 0.000 0.249 168 V C 2.389 178.506 176.094 0.038 0.000 1.059 168 V CA 1.891 64.092 62.300 -0.166 0.000 1.051 168 V CB -1.024 30.712 31.823 -0.145 0.000 0.658 168 V HN 0.775 nan 8.190 nan 0.000 0.455 169 W N 0.152 121.409 121.300 -0.072 0.000 2.358 169 W HA -0.083 4.578 4.660 0.002 0.000 0.303 169 W C 2.723 179.290 176.519 0.080 0.000 1.208 169 W CA 1.265 58.644 57.345 0.056 0.000 1.274 169 W CB -1.498 28.062 29.460 0.167 0.000 1.138 169 W HN 0.295 nan 8.180 nan 0.000 0.515 170 A N 0.370 123.289 122.820 0.165 0.000 1.851 170 A HA -0.195 4.126 4.320 0.002 0.000 0.216 170 A C 2.232 179.733 177.584 -0.138 0.000 1.195 170 A CA 2.847 54.724 52.037 -0.267 0.000 0.622 170 A CB -1.240 17.268 19.000 -0.820 0.000 0.831 170 A HN 0.020 nan 8.150 nan 0.000 0.444 171 V N 0.114 119.948 119.914 -0.134 0.000 2.278 171 V HA -0.368 3.753 4.120 0.002 0.000 0.251 171 V C 2.478 178.569 176.094 -0.005 0.000 1.062 171 V CA 2.618 64.879 62.300 -0.065 0.000 1.038 171 V CB -1.011 30.775 31.823 -0.062 0.000 0.646 171 V HN 0.667 nan 8.190 nan 0.000 0.447 172 E N -0.129 120.097 120.200 0.043 0.000 2.038 172 E HA -0.244 4.106 4.350 0.002 0.000 0.195 172 E C 2.343 178.984 176.600 0.069 0.000 1.000 172 E CA 1.443 57.888 56.400 0.075 0.000 0.803 172 E CB -0.404 29.370 29.700 0.124 0.000 0.750 172 E HN 0.613 nan 8.360 nan 0.000 0.448 173 A N 1.081 123.939 122.820 0.065 0.000 1.908 173 A HA -0.182 4.139 4.320 0.002 0.000 0.218 173 A C 2.100 179.612 177.584 -0.120 0.000 1.181 173 A CA 1.127 53.126 52.037 -0.063 0.000 0.627 173 A CB -0.419 18.540 19.000 -0.069 0.000 0.818 173 A HN 0.133 nan 8.150 nan 0.000 0.445 174 L N -0.827 120.362 121.223 -0.058 0.000 2.156 174 L HA -0.062 4.279 4.340 0.002 0.000 0.208 174 L C 2.287 179.173 176.870 0.027 0.000 1.095 174 L CA 1.914 56.742 54.840 -0.021 0.000 0.770 174 L CB -1.253 40.788 42.059 -0.030 0.000 0.914 174 L HN 0.355 nan 8.230 nan 0.000 0.439 175 K N 0.155 120.575 120.400 0.032 0.000 2.218 175 K HA -0.155 4.166 4.320 0.002 0.000 0.205 175 K C 1.939 178.578 176.600 0.065 0.000 1.046 175 K CA 1.303 57.617 56.287 0.046 0.000 0.933 175 K CB -0.323 32.203 32.500 0.043 0.000 0.728 175 K HN 0.172 nan 8.250 nan 0.000 0.454 176 T N -0.246 114.362 114.554 0.091 0.000 2.760 176 T HA -0.207 4.144 4.350 0.002 0.000 0.269 176 T C 1.703 176.466 174.700 0.105 0.000 1.047 176 T CA 1.772 63.948 62.100 0.126 0.000 1.139 176 T CB -0.445 68.570 68.868 0.245 0.000 0.855 176 T HN 0.561 nan 8.240 nan 0.000 0.471 177 S N 0.283 116.041 115.700 0.096 0.000 2.453 177 S HA 0.214 4.684 4.470 0.002 0.000 0.231 177 S C 1.966 176.607 174.600 0.068 0.000 1.005 177 S CA 0.949 59.200 58.200 0.086 0.000 0.949 177 S CB -0.506 62.747 63.200 0.088 0.000 0.774 177 S HN 0.778 nan 8.310 nan 0.000 0.510 178 G N 1.040 109.877 108.800 0.061 0.000 2.155 178 G HA2 -0.271 3.690 3.960 0.002 0.000 0.257 178 G HA3 -0.271 3.690 3.960 0.002 0.000 0.257 178 G C -0.057 174.875 174.900 0.052 0.000 0.983 178 G CA 0.559 45.690 45.100 0.051 0.000 0.676 178 G HN 0.634 nan 8.290 nan 0.000 0.528 179 K N 0.379 120.815 120.400 0.060 0.000 2.095 179 K HA 0.504 4.825 4.320 0.002 0.000 0.252 179 K C -2.474 174.172 176.600 0.077 0.000 0.977 179 K CA -2.125 54.205 56.287 0.071 0.000 0.900 179 K CB 1.127 33.673 32.500 0.078 0.000 1.060 179 K HN -0.052 nan 8.250 nan 0.000 0.449 180 P HA 0.046 nan 4.420 nan 0.000 0.267 180 P C -0.775 176.595 177.300 0.116 0.000 1.200 180 P CA 0.373 63.519 63.100 0.077 0.000 0.772 180 P CB 0.419 32.138 31.700 0.032 0.000 0.855 181 I N 1.524 122.138 120.570 0.073 0.000 2.447 181 I HA 0.518 4.689 4.170 0.002 0.000 0.287 181 I C -0.133 176.011 176.117 0.045 0.000 1.023 181 I CA -0.887 60.455 61.300 0.070 0.000 1.083 181 I CB 1.954 39.972 38.000 0.030 0.000 1.245 181 I HN 0.280 nan 8.210 nan 0.000 0.434 182 A N 5.131 127.990 122.820 0.065 0.000 2.317 182 A HA 0.904 5.225 4.320 0.002 0.000 0.327 182 A C -0.408 177.157 177.584 -0.030 0.000 1.178 182 A CA -0.447 51.583 52.037 -0.012 0.000 0.817 182 A CB 1.222 20.201 19.000 -0.034 0.000 1.189 182 A HN 0.789 nan 8.150 nan 0.000 0.489 183 A N 1.959 124.746 122.820 -0.056 0.000 2.355 183 A HA 0.917 5.238 4.320 0.002 0.000 0.317 183 A C -0.041 177.505 177.584 -0.063 0.000 1.094 183 A CA 0.050 52.067 52.037 -0.033 0.000 0.764 183 A CB 1.082 20.060 19.000 -0.038 0.000 1.230 183 A HN 1.866 nan 8.150 nan 0.000 0.448 184 T N -0.644 113.892 114.554 -0.030 0.000 2.889 184 T HA 0.757 5.108 4.350 0.002 0.000 0.315 184 T C -0.605 174.081 174.700 -0.023 0.000 1.291 184 T CA -0.603 61.455 62.100 -0.070 0.000 1.028 184 T CB 1.064 69.852 68.868 -0.133 0.000 1.235 184 T HN 0.615 nan 8.240 nan 0.000 0.491 185 M N 1.176 120.740 119.600 -0.060 0.000 2.631 185 M HA 0.547 5.028 4.480 0.002 0.000 0.288 185 M C -0.296 175.958 176.300 -0.077 0.000 1.260 185 M CA -0.924 54.352 55.300 -0.040 0.000 0.842 185 M CB 2.733 35.323 32.600 -0.016 0.000 1.743 185 M HN 0.983 nan 8.290 nan 0.000 0.461 186 C N 1.850 121.118 119.300 -0.054 0.000 2.203 186 C HA 0.796 5.257 4.460 0.002 0.000 0.413 186 C C -0.938 174.220 174.990 0.280 0.000 1.054 186 C CA -0.506 58.576 59.018 0.108 0.000 1.496 186 C CB -1.486 26.128 27.740 -0.210 0.000 1.573 186 C HN 0.653 nan 8.230 nan 0.000 0.498 187 I N 2.996 123.568 120.570 0.004 0.000 2.690 187 I HA 0.412 4.583 4.170 0.002 0.000 0.286 187 I C 0.794 176.417 176.117 -0.823 0.000 1.313 187 I CA -0.110 61.044 61.300 -0.244 0.000 1.070 187 I CB 1.047 38.965 38.000 -0.136 0.000 1.323 187 I HN 0.740 nan 8.210 nan 0.000 0.432 188 G N 6.407 114.455 108.800 -1.254 0.000 2.553 188 G HA2 0.418 4.379 3.960 0.002 0.000 0.278 188 G HA3 0.418 4.379 3.960 0.002 0.000 0.278 188 G C -1.790 172.887 174.900 -0.371 0.000 1.349 188 G CA -0.739 43.811 45.100 -0.917 0.000 1.037 188 G HN 0.393 nan 8.290 nan 0.000 0.508 189 P HA -0.140 nan 4.420 nan 0.000 0.218 189 P C 1.665 178.913 177.300 -0.086 0.000 1.150 189 P CA 1.056 64.079 63.100 -0.129 0.000 0.841 189 P CB 0.226 31.875 31.700 -0.085 0.000 0.784 190 E N -0.659 119.500 120.200 -0.068 0.000 2.273 190 E HA -0.074 4.277 4.350 0.002 0.000 0.198 190 E C 1.404 177.979 176.600 -0.042 0.000 1.002 190 E CA 1.468 57.849 56.400 -0.032 0.000 0.828 190 E CB -0.607 29.092 29.700 -0.001 0.000 0.747 190 E HN 0.262 nan 8.360 nan 0.000 0.491 191 G N 1.345 110.098 108.800 -0.078 0.000 2.447 191 G HA2 -0.173 3.788 3.960 0.002 0.000 0.220 191 G HA3 -0.173 3.788 3.960 0.002 0.000 0.220 191 G C -0.844 174.007 174.900 -0.082 0.000 1.261 191 G CA -0.211 44.842 45.100 -0.078 0.000 1.000 191 G HN 0.245 nan 8.290 nan 0.000 0.515 192 D N -0.330 120.028 120.400 -0.070 0.000 2.340 192 D HA 0.462 5.103 4.640 0.002 0.000 0.251 192 D C 1.982 178.274 176.300 -0.015 0.000 1.080 192 D CA -0.351 53.600 54.000 -0.083 0.000 0.971 192 D CB 1.013 41.742 40.800 -0.120 0.000 1.137 192 D HN 0.630 nan 8.370 nan 0.000 0.475 193 L N 0.129 121.336 121.223 -0.028 0.000 2.054 193 L HA -0.287 4.054 4.340 0.002 0.000 0.220 193 L C 1.364 178.377 176.870 0.238 0.000 1.081 193 L CA 1.690 56.590 54.840 0.100 0.000 0.780 193 L CB -0.482 41.646 42.059 0.115 0.000 0.893 193 L HN 0.506 nan 8.230 nan 0.000 0.438 194 H N -0.159 118.931 119.070 0.033 0.000 2.612 194 H HA 0.153 4.709 4.556 0.001 0.000 0.285 194 H C 1.460 176.794 175.328 0.009 0.000 1.066 194 H CA 0.316 56.388 56.048 0.039 0.000 1.180 194 H CB -0.720 29.075 29.762 0.053 0.000 1.312 194 H HN 0.460 nan 8.280 nan 0.000 0.606 195 G N -0.015 108.844 108.800 0.099 0.000 2.180 195 G HA2 -0.308 3.653 3.960 0.002 0.000 0.263 195 G HA3 -0.308 3.653 3.960 0.002 0.000 0.263 195 G C 0.291 175.209 174.900 0.030 0.000 0.989 195 G CA 0.526 45.652 45.100 0.044 0.000 0.692 195 G HN 0.335 nan 8.290 nan 0.000 0.526 196 V N 2.645 122.580 119.914 0.035 0.000 2.229 196 V HA 0.381 4.502 4.120 0.002 0.000 0.245 196 V C 1.494 177.569 176.094 -0.032 0.000 1.243 196 V CA -0.057 62.244 62.300 0.000 0.000 1.176 196 V CB -0.284 31.530 31.823 -0.014 0.000 1.323 196 V HN 0.996 nan 8.190 nan 0.000 0.499 197 S N 6.471 122.153 115.700 -0.030 0.000 2.525 197 S HA -0.020 4.451 4.470 0.002 0.000 0.282 197 S C -0.565 173.997 174.600 -0.064 0.000 1.324 197 S CA 0.026 58.199 58.200 -0.045 0.000 1.025 197 S CB 0.139 63.317 63.200 -0.036 0.000 0.820 197 S HN 0.576 nan 8.310 nan 0.000 0.514 198 P HA -0.105 nan 4.420 nan 0.000 0.215 198 P C 1.749 179.003 177.300 -0.077 0.000 1.157 198 P CA 2.043 65.086 63.100 -0.094 0.000 0.874 198 P CB -0.822 30.814 31.700 -0.106 0.000 0.790 199 G N 0.529 109.291 108.800 -0.063 0.000 2.491 199 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 199 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 199 G C 1.739 176.607 174.900 -0.053 0.000 1.180 199 G CA 0.704 45.771 45.100 -0.055 0.000 0.774 199 G HN 0.213 nan 8.290 nan 0.000 0.562 200 E N -0.049 120.122 120.200 -0.049 0.000 2.070 200 E HA -0.161 4.190 4.350 0.002 0.000 0.197 200 E C 2.732 179.298 176.600 -0.057 0.000 1.004 200 E CA 1.141 57.514 56.400 -0.045 0.000 0.805 200 E CB -0.493 29.185 29.700 -0.037 0.000 0.744 200 E HN 0.414 nan 8.360 nan 0.000 0.451 201 C N 0.528 119.786 119.300 -0.069 0.000 2.359 201 C HA -0.231 4.230 4.460 0.002 0.000 0.279 201 C C 2.848 177.790 174.990 -0.080 0.000 1.191 201 C CA 1.461 60.428 59.018 -0.085 0.000 1.764 201 C CB -1.387 26.294 27.740 -0.099 0.000 2.026 201 C HN 0.585 nan 8.230 nan 0.000 0.442 202 A N 0.144 122.918 122.820 -0.075 0.000 1.915 202 A HA -0.202 4.119 4.320 0.002 0.000 0.220 202 A C 2.229 179.777 177.584 -0.061 0.000 1.198 202 A CA 2.829 54.825 52.037 -0.069 0.000 0.647 202 A CB -1.042 17.918 19.000 -0.067 0.000 0.825 202 A HN 0.424 nan 8.150 nan 0.000 0.456 203 V N -0.166 119.715 119.914 -0.055 0.000 2.214 203 V HA -0.350 3.771 4.120 0.002 0.000 0.245 203 V C 2.568 178.635 176.094 -0.045 0.000 1.047 203 V CA 2.493 64.765 62.300 -0.047 0.000 0.998 203 V CB -1.000 30.799 31.823 -0.040 0.000 0.633 203 V HN 0.595 nan 8.190 nan 0.000 0.446 204 R N -0.341 120.130 120.500 -0.048 0.000 2.119 204 R HA -0.203 4.138 4.340 0.002 0.000 0.246 204 R C 2.279 178.547 176.300 -0.053 0.000 1.146 204 R CA 1.773 57.845 56.100 -0.048 0.000 0.962 204 R CB -0.607 29.657 30.300 -0.060 0.000 0.863 204 R HN 0.445 nan 8.270 nan 0.000 0.442 205 L N 0.395 121.578 121.223 -0.068 0.000 2.056 205 L HA -0.161 4.180 4.340 0.002 0.000 0.207 205 L C 2.625 179.466 176.870 -0.049 0.000 1.078 205 L CA 1.250 56.047 54.840 -0.071 0.000 0.749 205 L CB -0.655 41.355 42.059 -0.082 0.000 0.901 205 L HN 0.202 nan 8.230 nan 0.000 0.433 206 V N -2.576 117.311 119.914 -0.044 0.000 2.358 206 V HA -0.219 3.902 4.120 0.002 0.000 0.246 206 V C 2.332 178.411 176.094 -0.024 0.000 1.047 206 V CA 1.386 63.666 62.300 -0.034 0.000 1.035 206 V CB -0.695 31.104 31.823 -0.040 0.000 0.658 206 V HN 0.356 nan 8.190 nan 0.000 0.452 207 K N 1.311 121.696 120.400 -0.024 0.000 2.103 207 K HA -0.016 4.305 4.320 0.002 0.000 0.207 207 K C 2.200 178.797 176.600 -0.005 0.000 1.048 207 K CA 1.593 57.872 56.287 -0.014 0.000 0.930 207 K CB -0.532 31.960 32.500 -0.013 0.000 0.716 207 K HN 0.624 nan 8.250 nan 0.000 0.444 208 A N 0.172 122.987 122.820 -0.008 0.000 2.239 208 A HA 0.115 4.436 4.320 0.002 0.000 0.209 208 A C 1.334 178.921 177.584 0.005 0.000 1.171 208 A CA 1.072 53.111 52.037 0.004 0.000 0.768 208 A CB -0.294 18.704 19.000 -0.004 0.000 0.790 208 A HN 0.464 nan 8.150 nan 0.000 0.478 209 G N -2.611 106.188 108.800 -0.001 0.000 2.168 209 G HA2 0.163 4.124 3.960 0.002 0.000 0.197 209 G HA3 0.163 4.124 3.960 0.002 0.000 0.197 209 G C 0.299 175.200 174.900 0.002 0.000 0.997 209 G CA 0.002 45.105 45.100 0.004 0.000 0.658 209 G HN 1.514 nan 8.290 nan 0.000 0.513 210 A N 0.382 123.196 122.820 -0.010 0.000 2.404 210 A HA 0.797 5.118 4.320 0.002 0.000 0.273 210 A C 1.448 179.033 177.584 0.001 0.000 1.144 210 A CA 1.112 53.144 52.037 -0.009 0.000 0.806 210 A CB 0.795 19.779 19.000 -0.027 0.000 1.080 210 A HN 1.682 nan 8.150 nan 0.000 0.509 211 A N 3.092 125.925 122.820 0.020 0.000 2.081 211 A HA 0.392 4.713 4.320 0.002 0.000 0.214 211 A C 0.640 178.279 177.584 0.092 0.000 1.158 211 A CA 0.695 52.765 52.037 0.055 0.000 0.724 211 A CB -0.053 18.987 19.000 0.067 0.000 0.826 211 A HN 0.732 nan 8.150 nan 0.000 0.463 212 I N 0.409 121.003 120.570 0.039 0.000 2.499 212 I HA 0.438 4.609 4.170 0.002 0.000 0.288 212 I C -1.249 174.848 176.117 -0.034 0.000 1.048 212 I CA -0.689 60.627 61.300 0.027 0.000 1.062 212 I CB 2.291 40.265 38.000 -0.042 0.000 1.238 212 I HN -0.150 nan 8.210 nan 0.000 0.426 213 V N 4.286 124.179 119.914 -0.036 0.000 2.962 213 V HA 1.002 5.123 4.120 0.002 0.000 0.313 213 V C 0.243 176.292 176.094 -0.074 0.000 1.099 213 V CA -0.333 61.929 62.300 -0.062 0.000 0.971 213 V CB 1.961 33.751 31.823 -0.056 0.000 1.028 213 V HN 1.008 nan 8.190 nan 0.000 0.430 214 G N 0.792 109.540 108.800 -0.087 0.000 2.356 214 G HA2 0.511 4.472 3.960 0.002 0.000 0.281 214 G HA3 0.511 4.472 3.960 0.002 0.000 0.281 214 G C -1.935 172.905 174.900 -0.100 0.000 1.246 214 G CA 0.234 45.280 45.100 -0.089 0.000 0.889 214 G HN 1.067 nan 8.290 nan 0.000 0.486 215 V N 1.369 121.221 119.914 -0.103 0.000 2.962 215 V HA 0.874 4.995 4.120 0.002 0.000 0.313 215 V C -1.549 174.477 176.094 -0.114 0.000 1.099 215 V CA -0.292 61.938 62.300 -0.117 0.000 0.971 215 V CB 1.931 33.664 31.823 -0.150 0.000 1.028 215 V HN 1.493 nan 8.190 nan 0.000 0.430 216 N N 3.633 122.258 118.700 -0.125 0.000 2.484 216 N HA 0.364 5.105 4.740 0.002 0.000 0.269 216 N C -0.941 174.462 175.510 -0.179 0.000 1.237 216 N CA 0.093 53.038 53.050 -0.176 0.000 0.838 216 N CB 1.548 39.886 38.487 -0.248 0.000 1.593 216 N HN 1.126 nan 8.380 nan 0.000 0.485 217 C N 1.051 120.218 119.300 -0.221 0.000 0.175 217 C HA -0.121 4.339 4.460 0.002 0.000 0.019 217 C C 0.244 175.261 174.990 0.046 0.000 0.172 217 C CA 1.358 60.265 59.018 -0.185 0.000 0.521 217 C CB -2.193 25.313 27.740 -0.391 0.000 3.210 217 C HN 1.217 nan 8.230 nan 0.000 1.117 218 H N -0.547 118.166 119.070 -0.595 0.000 2.969 218 H HA -0.161 4.396 4.556 0.002 0.000 0.269 218 H C -0.591 173.823 175.328 -1.523 0.000 1.230 218 H CA 2.025 57.528 56.048 -0.908 0.000 1.123 218 H CB -1.873 27.461 29.762 -0.714 0.000 1.289 218 H HN 0.665 nan 8.280 nan 0.000 0.364 219 F N 0.347 120.150 119.950 -0.245 0.000 2.749 219 F HA 0.225 4.753 4.527 0.002 0.000 0.339 219 F C -0.133 175.536 175.800 -0.219 0.000 1.211 219 F CA -1.315 56.583 58.000 -0.170 0.000 1.099 219 F CB 0.973 39.905 39.000 -0.113 0.000 1.359 219 F HN 0.015 nan 8.300 nan 0.000 0.549 220 D N 3.005 123.353 120.400 -0.087 0.000 2.346 220 D HA 0.058 4.699 4.640 0.002 0.000 0.236 220 D C -2.008 174.202 176.300 -0.150 0.000 1.259 220 D CA -1.403 52.503 54.000 -0.156 0.000 0.898 220 D CB 0.227 40.960 40.800 -0.112 0.000 1.178 220 D HN 0.186 nan 8.370 nan 0.000 0.457 221 P HA -0.276 nan 4.420 nan 0.000 0.214 221 P C 1.703 178.971 177.300 -0.053 0.000 1.172 221 P CA 3.077 65.975 63.100 -0.336 0.000 0.925 221 P CB -0.217 31.234 31.700 -0.414 0.000 0.793 222 S N -1.537 114.177 115.700 0.025 0.000 2.359 222 S HA -0.248 4.222 4.470 0.002 0.000 0.222 222 S C 1.966 176.606 174.600 0.067 0.000 1.038 222 S CA 2.583 60.833 58.200 0.084 0.000 1.051 222 S CB -2.136 61.122 63.200 0.096 0.000 0.944 222 S HN 0.142 nan 8.310 nan 0.000 0.433 223 T N 2.598 117.188 114.554 0.060 0.000 2.570 223 T HA -0.148 4.203 4.350 0.002 0.000 0.266 223 T C 2.172 176.885 174.700 0.022 0.000 1.071 223 T CA 1.968 64.104 62.100 0.060 0.000 1.172 223 T CB -1.203 67.741 68.868 0.128 0.000 0.864 223 T HN 0.542 nan 8.240 nan 0.000 0.421 224 S N 1.334 117.050 115.700 0.028 0.000 2.413 224 S HA -0.097 4.374 4.470 0.002 0.000 0.237 224 S C 1.892 176.496 174.600 0.008 0.000 1.044 224 S CA 1.057 59.252 58.200 -0.009 0.000 1.024 224 S CB -0.550 62.645 63.200 -0.008 0.000 0.829 224 S HN 0.373 nan 8.310 nan 0.000 0.475 225 L N 0.469 121.729 121.223 0.062 0.000 2.418 225 L HA 0.014 4.355 4.340 0.002 0.000 0.218 225 L C 2.435 179.319 176.870 0.024 0.000 1.125 225 L CA 0.557 55.441 54.840 0.073 0.000 0.835 225 L CB -0.362 41.778 42.059 0.134 0.000 0.953 225 L HN 0.346 nan 8.230 nan 0.000 0.454 226 Q N -0.509 119.295 119.800 0.007 0.000 2.083 226 Q HA -0.132 4.209 4.340 0.002 0.000 0.198 226 Q C 2.133 178.108 176.000 -0.042 0.000 0.969 226 Q CA 1.949 57.745 55.803 -0.010 0.000 0.838 226 Q CB -0.038 28.695 28.738 -0.008 0.000 0.900 226 Q HN 0.398 nan 8.270 nan 0.000 0.436 227 T N 1.266 115.774 114.554 -0.077 0.000 2.737 227 T HA -0.095 4.256 4.350 0.002 0.000 0.265 227 T C 1.785 176.435 174.700 -0.084 0.000 1.038 227 T CA 0.756 62.788 62.100 -0.113 0.000 1.144 227 T CB -0.097 68.653 68.868 -0.196 0.000 0.866 227 T HN 0.135 nan 8.240 nan 0.000 0.434 228 I N 1.719 122.251 120.570 -0.064 0.000 2.145 228 I HA -0.231 3.940 4.170 0.002 0.000 0.244 228 I C 2.490 178.581 176.117 -0.043 0.000 1.075 228 I CA 1.656 62.927 61.300 -0.048 0.000 1.332 228 I CB -0.986 37.003 38.000 -0.019 0.000 1.033 228 I HN 0.314 nan 8.210 nan 0.000 0.410 229 K N 1.004 121.384 120.400 -0.032 0.000 2.044 229 K HA -0.213 4.108 4.320 0.002 0.000 0.210 229 K C 2.285 178.862 176.600 -0.039 0.000 1.049 229 K CA 1.499 57.768 56.287 -0.030 0.000 0.927 229 K CB -0.163 32.325 32.500 -0.019 0.000 0.713 229 K HN 0.229 nan 8.250 nan 0.000 0.443 230 L N 0.522 121.718 121.223 -0.045 0.000 1.989 230 L HA -0.254 4.087 4.340 0.002 0.000 0.211 230 L C 2.740 179.578 176.870 -0.054 0.000 1.071 230 L CA 1.668 56.478 54.840 -0.049 0.000 0.749 230 L CB -0.433 41.590 42.059 -0.059 0.000 0.890 230 L HN 0.318 nan 8.230 nan 0.000 0.431 231 M N -0.428 119.134 119.600 -0.063 0.000 2.082 231 M HA -0.305 4.176 4.480 0.002 0.000 0.258 231 M C 2.418 178.683 176.300 -0.058 0.000 1.071 231 M CA 1.914 57.175 55.300 -0.065 0.000 1.103 231 M CB -0.676 31.881 32.600 -0.072 0.000 1.307 231 M HN 0.156 nan 8.290 nan 0.000 0.409 232 K N 0.624 120.991 120.400 -0.056 0.000 2.077 232 K HA -0.269 4.051 4.320 0.002 0.000 0.213 232 K C 1.738 178.307 176.600 -0.052 0.000 1.051 232 K CA 2.240 58.494 56.287 -0.056 0.000 0.929 232 K CB -0.089 32.380 32.500 -0.051 0.000 0.715 232 K HN 0.264 nan 8.250 nan 0.000 0.451 233 E N -0.874 119.299 120.200 -0.046 0.000 2.033 233 E HA -0.171 4.180 4.350 0.002 0.000 0.199 233 E C 1.952 178.527 176.600 -0.042 0.000 1.011 233 E CA 1.714 58.090 56.400 -0.041 0.000 0.815 233 E CB -0.479 29.199 29.700 -0.036 0.000 0.755 233 E HN 0.556 nan 8.360 nan 0.000 0.451 234 G N 0.717 109.491 108.800 -0.044 0.000 2.505 234 G HA2 -0.293 3.668 3.960 0.002 0.000 0.220 234 G HA3 -0.293 3.668 3.960 0.002 0.000 0.220 234 G C 1.505 176.378 174.900 -0.044 0.000 1.145 234 G CA 1.085 46.160 45.100 -0.043 0.000 0.761 234 G HN 0.146 nan 8.290 nan 0.000 0.571 235 L N -0.049 121.143 121.223 -0.051 0.000 2.056 235 L HA -0.039 4.302 4.340 0.002 0.000 0.207 235 L C 2.957 179.795 176.870 -0.053 0.000 1.078 235 L CA 1.311 56.118 54.840 -0.055 0.000 0.749 235 L CB -0.560 41.460 42.059 -0.066 0.000 0.901 235 L HN 0.341 nan 8.230 nan 0.000 0.433 236 E N 0.665 120.834 120.200 -0.053 0.000 2.051 236 E HA -0.170 4.181 4.350 0.002 0.000 0.192 236 E C 1.500 178.076 176.600 -0.040 0.000 0.991 236 E CA 1.168 57.539 56.400 -0.049 0.000 0.799 236 E CB -0.166 29.506 29.700 -0.047 0.000 0.748 236 E HN 0.419 nan 8.360 nan 0.000 0.449 237 A N 0.256 123.054 122.820 -0.036 0.000 2.728 237 A HA 0.406 4.727 4.320 0.002 0.000 0.258 237 A C 0.912 178.478 177.584 -0.029 0.000 1.454 237 A CA 0.707 52.726 52.037 -0.030 0.000 1.146 237 A CB -0.384 18.600 19.000 -0.027 0.000 0.985 237 A HN 0.240 nan 8.150 nan 0.000 0.603 238 A N -0.780 122.020 122.820 -0.032 0.000 2.577 238 A HA 0.390 4.711 4.320 0.002 0.000 0.195 238 A C 1.185 178.750 177.584 -0.032 0.000 1.407 238 A CA 0.376 52.395 52.037 -0.030 0.000 1.056 238 A CB 0.131 19.112 19.000 -0.032 0.000 1.165 238 A HN 0.337 nan 8.150 nan 0.000 0.472 239 R N -1.458 119.021 120.500 -0.036 0.000 3.961 239 R HA -0.180 4.161 4.340 0.002 0.000 0.457 239 R C 0.123 176.395 176.300 -0.046 0.000 0.854 239 R CA 1.271 57.348 56.100 -0.038 0.000 1.601 239 R CB -2.173 28.109 30.300 -0.031 0.000 2.259 239 R HN 0.460 nan 8.270 nan 0.000 0.486 240 L N 1.983 123.179 121.223 -0.046 0.000 2.514 240 L HA 0.126 4.467 4.340 0.002 0.000 0.280 240 L C 0.919 177.746 176.870 -0.071 0.000 1.223 240 L CA 1.078 55.887 54.840 -0.052 0.000 0.864 240 L CB 0.258 42.289 42.059 -0.048 0.000 1.118 240 L HN -0.037 nan 8.230 nan 0.000 0.494 241 K N 1.875 122.224 120.400 -0.084 0.000 2.371 241 K HA 0.857 5.178 4.320 0.002 0.000 0.251 241 K C -1.073 175.436 176.600 -0.152 0.000 0.934 241 K CA -0.421 55.791 56.287 -0.126 0.000 0.798 241 K CB 2.493 34.911 32.500 -0.137 0.000 1.204 241 K HN 0.763 nan 8.250 nan 0.000 0.427 242 A N 2.421 125.114 122.820 -0.212 0.000 2.536 242 A HA 0.570 4.891 4.320 0.002 0.000 0.293 242 A C -1.999 175.396 177.584 -0.315 0.000 1.119 242 A CA -0.697 51.214 52.037 -0.210 0.000 0.654 242 A CB 0.556 19.503 19.000 -0.089 0.000 1.291 242 A HN 0.528 nan 8.150 nan 0.000 0.439 243 Y N 0.219 120.488 120.300 -0.052 0.000 2.323 243 Y HA 0.559 5.110 4.550 0.001 0.000 0.331 243 Y C 0.283 176.149 175.900 -0.056 0.000 1.092 243 Y CA -0.178 57.892 58.100 -0.050 0.000 1.150 243 Y CB 1.363 39.799 38.460 -0.040 0.000 1.200 243 Y HN 0.504 nan 8.280 nan 0.000 0.472 244 L N 4.988 126.270 121.223 0.098 0.000 2.326 244 L HA 0.458 4.799 4.340 0.002 0.000 0.278 244 L C -0.206 176.690 176.870 0.044 0.000 1.092 244 L CA -0.216 54.642 54.840 0.030 0.000 0.810 244 L CB 0.977 43.034 42.059 -0.002 0.000 1.153 244 L HN 0.617 nan 8.230 nan 0.000 0.439 245 M N 3.574 123.163 119.600 -0.018 0.000 2.393 245 M HA 0.535 5.016 4.480 0.002 0.000 0.299 245 M C -1.131 175.141 176.300 -0.046 0.000 1.103 245 M CA -0.253 55.016 55.300 -0.052 0.000 0.910 245 M CB 2.253 34.691 32.600 -0.270 0.000 1.659 245 M HN 0.645 nan 8.290 nan 0.000 0.445 246 S N 3.929 119.639 115.700 0.015 0.000 2.548 246 S HA 0.582 5.053 4.470 0.002 0.000 0.276 246 S C -1.417 173.200 174.600 0.029 0.000 1.129 246 S CA -0.697 57.522 58.200 0.032 0.000 0.931 246 S CB 1.966 65.247 63.200 0.136 0.000 1.068 246 S HN 0.829 nan 8.310 nan 0.000 0.480 247 Q N 2.180 121.931 119.800 -0.082 0.000 3.605 247 Q HA 0.334 4.675 4.340 0.002 0.000 0.222 247 Q C -2.801 173.035 176.000 -0.273 0.000 0.915 247 Q CA -1.380 54.294 55.803 -0.216 0.000 0.731 247 Q CB 2.280 30.887 28.738 -0.219 0.000 1.423 247 Q HN 0.576 nan 8.270 nan 0.000 0.446 248 P HA 0.196 nan 4.420 nan 0.000 0.279 248 P C -0.120 177.044 177.300 -0.226 0.000 1.282 248 P CA -0.479 62.474 63.100 -0.245 0.000 0.788 248 P CB 1.340 32.864 31.700 -0.293 0.000 1.139 249 L N -0.314 120.749 121.223 -0.266 0.000 2.453 249 L HA 0.284 4.624 4.340 0.002 0.000 0.261 249 L C 1.589 178.292 176.870 -0.279 0.000 1.179 249 L CA -0.391 54.262 54.840 -0.310 0.000 0.813 249 L CB 0.092 41.856 42.059 -0.490 0.000 1.110 249 L HN 0.404 nan 8.230 nan 0.000 0.466 250 A N 1.410 123.927 122.820 -0.506 0.000 2.460 250 A HA 0.245 4.566 4.320 0.002 0.000 0.258 250 A C -0.387 176.676 177.584 -0.867 0.000 1.300 250 A CA -0.041 51.453 52.037 -0.906 0.000 0.913 250 A CB -0.243 17.951 19.000 -1.343 0.000 1.031 250 A HN 0.518 nan 8.150 nan 0.000 0.512 251 Y N 0.446 120.541 120.300 -0.342 0.000 2.331 251 Y HA 0.354 4.905 4.550 0.001 0.000 0.338 251 Y C 0.408 176.174 175.900 -0.224 0.000 0.992 251 Y CA -1.250 56.727 58.100 -0.206 0.000 1.121 251 Y CB 0.595 39.021 38.460 -0.056 0.000 1.184 251 Y HN 0.261 nan 8.280 nan 0.000 0.469 252 H N 2.519 121.647 119.070 0.095 0.000 2.955 252 H HA 0.125 4.682 4.556 0.002 0.000 0.290 252 H C 0.237 175.611 175.328 0.075 0.000 1.047 252 H CA 0.429 56.508 56.048 0.052 0.000 1.484 252 H CB 0.623 30.417 29.762 0.053 0.000 1.501 252 H HN 0.681 nan 8.280 nan 0.000 0.521 253 T N 1.067 115.705 114.554 0.140 0.000 3.532 253 T HA 0.150 4.501 4.350 0.002 0.000 0.241 253 T C -1.808 172.948 174.700 0.093 0.000 1.238 253 T CA -1.389 60.773 62.100 0.102 0.000 1.405 253 T CB 0.889 69.779 68.868 0.036 0.000 0.971 253 T HN 0.344 nan 8.240 nan 0.000 0.640 254 P HA -0.016 nan 4.420 nan 0.000 0.226 254 P C 0.467 177.810 177.300 0.072 0.000 1.153 254 P CA 0.885 64.037 63.100 0.085 0.000 0.777 254 P CB 0.148 31.894 31.700 0.078 0.000 0.794 255 D N -1.546 118.897 120.400 0.071 0.000 2.340 255 D HA -0.022 4.618 4.640 0.002 0.000 0.217 255 D C 0.193 176.528 176.300 0.060 0.000 1.081 255 D CA -0.590 53.447 54.000 0.061 0.000 0.842 255 D CB -1.634 39.200 40.800 0.057 0.000 0.934 255 D HN -0.031 nan 8.370 nan 0.000 0.511 256 C N 2.159 121.497 119.300 0.063 0.000 2.738 256 C HA 0.313 4.774 4.460 0.002 0.000 0.390 256 C C 2.192 177.221 174.990 0.064 0.000 1.311 256 C CA 0.269 59.319 59.018 0.053 0.000 1.385 256 C CB -1.639 26.122 27.740 0.035 0.000 2.175 256 C HN 0.530 nan 8.230 nan 0.000 0.607 257 G N 4.192 113.026 108.800 0.056 0.000 2.469 257 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 257 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 257 G C 1.324 176.264 174.900 0.067 0.000 1.136 257 G CA 1.695 46.830 45.100 0.057 0.000 0.759 257 G HN 0.780 nan 8.290 nan 0.000 0.562 258 K N -2.442 118.000 120.400 0.070 0.000 2.877 258 K HA 0.083 4.404 4.320 0.002 0.000 0.284 258 K C 0.187 176.842 176.600 0.093 0.000 2.569 258 K CA -0.566 55.774 56.287 0.088 0.000 1.382 258 K CB -0.223 32.321 32.500 0.073 0.000 2.864 258 K HN 0.030 nan 8.250 nan 0.000 0.376 259 Q N 2.201 122.038 119.800 0.061 0.000 2.414 259 Q HA 0.143 4.484 4.340 0.002 0.000 0.288 259 Q C 0.542 176.519 176.000 -0.039 0.000 1.086 259 Q CA 1.455 57.278 55.803 0.032 0.000 0.943 259 Q CB 0.328 29.080 28.738 0.022 0.000 1.282 259 Q HN 0.530 nan 8.270 nan 0.000 0.438 260 G N 1.802 110.530 108.800 -0.121 0.000 2.939 260 G HA2 -0.180 3.781 3.960 0.002 0.000 0.257 260 G HA3 -0.180 3.781 3.960 0.002 0.000 0.257 260 G C 0.764 175.655 174.900 -0.015 0.000 1.259 260 G CA 0.209 45.176 45.100 -0.220 0.000 0.928 260 G HN 0.820 nan 8.290 nan 0.000 0.615 261 F N -1.793 117.929 119.950 -0.380 0.000 2.664 261 F HA 0.108 4.635 4.527 0.001 0.000 0.297 261 F C 1.946 177.544 175.800 -0.336 0.000 1.164 261 F CA -0.009 57.820 58.000 -0.285 0.000 1.472 261 F CB -0.268 38.587 39.000 -0.242 0.000 1.108 261 F HN 0.172 nan 8.300 nan 0.000 0.596 262 I N 1.336 121.591 120.570 -0.525 0.000 2.493 262 I HA -0.225 3.946 4.170 0.002 0.000 0.254 262 I C 1.247 177.151 176.117 -0.355 0.000 1.160 262 I CA 1.234 61.951 61.300 -0.972 0.000 1.445 262 I CB -0.395 37.171 38.000 -0.723 0.000 1.086 262 I HN 0.083 nan 8.210 nan 0.000 0.433 263 D N 0.344 120.653 120.400 -0.152 0.000 2.347 263 D HA 0.105 4.746 4.640 0.002 0.000 0.213 263 D C 0.628 176.923 176.300 -0.009 0.000 0.985 263 D CA 0.385 54.359 54.000 -0.043 0.000 0.879 263 D CB 0.049 40.844 40.800 -0.007 0.000 0.919 263 D HN 0.170 nan 8.370 nan 0.000 0.526 264 L N 1.067 122.282 121.223 -0.014 0.000 2.416 264 L HA 0.099 4.440 4.340 0.002 0.000 0.272 264 L C -1.131 175.766 176.870 0.046 0.000 1.161 264 L CA -1.341 53.516 54.840 0.028 0.000 0.845 264 L CB 0.778 42.868 42.059 0.052 0.000 1.119 264 L HN -0.164 nan 8.230 nan 0.000 0.464 265 P HA -0.191 nan 4.420 nan 0.000 0.216 265 P C 0.707 178.034 177.300 0.045 0.000 1.150 265 P CA 1.200 64.323 63.100 0.039 0.000 0.843 265 P CB 0.267 31.983 31.700 0.027 0.000 0.787 266 E N -2.137 118.086 120.200 0.039 0.000 2.482 266 E HA -0.003 4.348 4.350 0.002 0.000 0.196 266 E C 0.353 176.931 176.600 -0.037 0.000 1.047 266 E CA -0.050 56.360 56.400 0.016 0.000 0.869 266 E CB -0.662 29.047 29.700 0.015 0.000 0.836 266 E HN 0.250 nan 8.360 nan 0.000 0.520 267 F N 2.448 122.295 119.950 -0.172 0.000 2.467 267 F HA 0.192 4.720 4.527 0.001 0.000 0.362 267 F C -1.672 173.999 175.800 -0.215 0.000 1.090 267 F CA -1.988 55.833 58.000 -0.299 0.000 1.202 267 F CB 1.125 39.868 39.000 -0.429 0.000 1.113 267 F HN -0.084 nan 8.300 nan 0.000 0.541 268 P HA 0.166 nan 4.420 nan 0.000 0.302 268 P C 0.125 176.886 177.300 -0.899 0.000 1.455 268 P CA 0.276 62.522 63.100 -1.424 0.000 1.200 268 P CB 0.009 30.511 31.700 -1.997 0.000 1.586 269 F N 0.023 119.785 119.950 -0.314 0.000 2.727 269 F HA 0.436 4.963 4.527 0.001 0.000 0.302 269 F C 1.669 177.391 175.800 -0.131 0.000 1.097 269 F CA 0.102 57.979 58.000 -0.206 0.000 1.330 269 F CB 0.520 39.417 39.000 -0.171 0.000 1.084 269 F HN -0.014 nan 8.300 nan 0.000 0.578 270 G N -0.164 108.640 108.800 0.005 0.000 4.552 270 G HA2 0.284 4.244 3.960 0.002 0.000 0.281 270 G HA3 0.284 4.244 3.960 0.002 0.000 0.281 270 G C 0.716 175.619 174.900 0.004 0.000 1.037 270 G CA -0.127 44.988 45.100 0.025 0.000 0.806 270 G HN 0.252 nan 8.290 nan 0.000 0.495 271 L N -0.439 120.755 121.223 -0.048 0.000 2.509 271 L HA 0.168 4.509 4.340 0.002 0.000 0.222 271 L C 2.360 179.303 176.870 0.122 0.000 1.123 271 L CA 0.052 54.851 54.840 -0.068 0.000 0.856 271 L CB 0.028 41.830 42.059 -0.428 0.000 0.985 271 L HN 0.053 nan 8.230 nan 0.000 0.456 272 E N 1.073 121.357 120.200 0.141 0.000 2.170 272 E HA -0.263 4.088 4.350 0.002 0.000 0.229 272 E C -0.478 176.247 176.600 0.208 0.000 1.074 272 E CA 2.446 58.959 56.400 0.189 0.000 0.930 272 E CB -1.576 28.196 29.700 0.120 0.000 0.806 272 E HN 0.400 nan 8.360 nan 0.000 0.478 273 P HA -0.162 nan 4.420 nan 0.000 0.218 273 P C 0.563 177.985 177.300 0.202 0.000 1.148 273 P CA 1.532 64.726 63.100 0.157 0.000 0.822 273 P CB -0.002 31.769 31.700 0.118 0.000 0.784 274 R N -0.377 120.281 120.500 0.263 0.000 2.276 274 R HA 0.108 4.449 4.340 0.002 0.000 0.203 274 R C 0.691 177.204 176.300 0.355 0.000 1.017 274 R CA -0.108 56.195 56.100 0.338 0.000 1.010 274 R CB -0.549 29.962 30.300 0.352 0.000 0.900 274 R HN 0.064 nan 8.270 nan 0.000 0.469 275 V N 2.191 122.290 119.914 0.309 0.000 2.720 275 V HA -0.027 4.094 4.120 0.002 0.000 0.307 275 V C 0.896 176.986 176.094 -0.006 0.000 1.071 275 V CA -0.168 62.157 62.300 0.042 0.000 1.199 275 V CB 0.482 32.367 31.823 0.102 0.000 0.900 275 V HN 0.298 nan 8.190 nan 0.000 0.494 276 A N 4.691 127.330 122.820 -0.301 0.000 2.366 276 A HA 0.611 4.932 4.320 0.002 0.000 0.249 276 A C 0.659 178.191 177.584 -0.086 0.000 1.084 276 A CA 0.200 52.081 52.037 -0.259 0.000 0.794 276 A CB 0.302 18.933 19.000 -0.614 0.000 1.034 276 A HN 1.048 nan 8.150 nan 0.000 0.491 277 T N -1.704 112.855 114.554 0.009 0.000 2.912 277 T HA 0.413 4.764 4.350 0.002 0.000 0.280 277 T C 1.281 175.886 174.700 -0.159 0.000 0.989 277 T CA -0.118 61.977 62.100 -0.008 0.000 0.995 277 T CB 0.942 69.823 68.868 0.020 0.000 1.077 277 T HN 0.781 nan 8.240 nan 0.000 0.531 278 R N -0.242 120.022 120.500 -0.392 0.000 2.105 278 R HA -0.104 4.237 4.340 0.002 0.000 0.239 278 R C 1.736 177.782 176.300 -0.423 0.000 1.135 278 R CA 1.579 57.360 56.100 -0.532 0.000 0.967 278 R CB -0.869 28.911 30.300 -0.866 0.000 0.861 278 R HN 0.819 nan 8.270 nan 0.000 0.442 279 W N 1.781 123.044 121.300 -0.062 0.000 2.363 279 W HA -0.083 4.578 4.660 0.001 0.000 0.296 279 W C 1.747 178.336 176.519 0.116 0.000 1.212 279 W CA 0.067 57.407 57.345 -0.008 0.000 1.260 279 W CB -0.181 29.379 29.460 0.166 0.000 1.131 279 W HN 0.096 nan 8.180 nan 0.000 0.530 280 D N 0.666 121.220 120.400 0.258 0.000 2.097 280 D HA -0.174 4.467 4.640 0.002 0.000 0.195 280 D C 2.152 178.547 176.300 0.159 0.000 0.989 280 D CA 1.311 55.439 54.000 0.213 0.000 0.827 280 D CB -0.465 40.417 40.800 0.137 0.000 0.966 280 D HN 0.008 nan 8.370 nan 0.000 0.456 281 I N 1.298 121.895 120.570 0.046 0.000 2.226 281 I HA -0.216 3.955 4.170 0.002 0.000 0.245 281 I C 2.342 178.593 176.117 0.223 0.000 1.100 281 I CA 1.119 62.486 61.300 0.111 0.000 1.374 281 I CB -1.133 36.838 38.000 -0.048 0.000 1.057 281 I HN 0.138 nan 8.210 nan 0.000 0.413 282 Q N 0.615 120.519 119.800 0.173 0.000 2.061 282 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 282 Q C 2.262 178.411 176.000 0.248 0.000 0.984 282 Q CA 1.836 57.763 55.803 0.207 0.000 0.846 282 Q CB -0.276 28.619 28.738 0.262 0.000 0.902 282 Q HN 0.485 nan 8.270 nan 0.000 0.421 283 K N 0.419 121.003 120.400 0.306 0.000 2.020 283 K HA -0.263 4.058 4.320 0.002 0.000 0.212 283 K C 2.164 178.900 176.600 0.226 0.000 1.050 283 K CA 1.714 58.164 56.287 0.272 0.000 0.929 283 K CB -0.417 32.252 32.500 0.282 0.000 0.714 283 K HN 0.199 nan 8.250 nan 0.000 0.443 284 Y N 0.758 121.133 120.300 0.125 0.000 2.097 284 Y HA -0.197 4.354 4.550 0.002 0.000 0.282 284 Y C 1.999 177.963 175.900 0.106 0.000 1.152 284 Y CA 1.679 59.839 58.100 0.099 0.000 1.136 284 Y CB -0.888 37.617 38.460 0.075 0.000 0.975 284 Y HN 0.162 nan 8.280 nan 0.000 0.498 285 A N 0.728 123.362 122.820 -0.311 0.000 1.948 285 A HA -0.252 4.069 4.320 0.002 0.000 0.220 285 A C 2.278 179.768 177.584 -0.157 0.000 1.177 285 A CA 2.148 53.954 52.037 -0.385 0.000 0.636 285 A CB -0.821 18.114 19.000 -0.108 0.000 0.815 285 A HN 0.502 nan 8.150 nan 0.000 0.449 286 R N 0.256 120.743 120.500 -0.023 0.000 2.066 286 R HA -0.078 4.263 4.340 0.002 0.000 0.232 286 R C 1.898 178.234 176.300 0.060 0.000 1.131 286 R CA 2.128 58.253 56.100 0.040 0.000 0.955 286 R CB -0.760 29.591 30.300 0.084 0.000 0.851 286 R HN 0.680 nan 8.270 nan 0.000 0.432 287 E N -0.219 120.006 120.200 0.041 0.000 2.051 287 E HA -0.172 4.179 4.350 0.002 0.000 0.192 287 E C 1.943 178.553 176.600 0.018 0.000 0.991 287 E CA 1.356 57.787 56.400 0.052 0.000 0.799 287 E CB -0.272 29.480 29.700 0.087 0.000 0.748 287 E HN 0.451 nan 8.360 nan 0.000 0.449 288 A N 1.062 123.833 122.820 -0.081 0.000 1.869 288 A HA -0.279 4.041 4.320 0.002 0.000 0.218 288 A C 2.091 179.664 177.584 -0.019 0.000 1.203 288 A CA 1.936 53.911 52.037 -0.104 0.000 0.638 288 A CB -1.183 17.614 19.000 -0.339 0.000 0.831 288 A HN 0.452 nan 8.150 nan 0.000 0.450 289 Y N 1.139 121.372 120.300 -0.111 0.000 2.081 289 Y HA -0.292 4.259 4.550 0.001 0.000 0.280 289 Y C 2.249 178.131 175.900 -0.031 0.000 1.163 289 Y CA 2.374 60.438 58.100 -0.060 0.000 1.135 289 Y CB -0.601 37.826 38.460 -0.055 0.000 0.970 289 Y HN 0.480 nan 8.280 nan 0.000 0.498 290 N N -0.218 118.591 118.700 0.182 0.000 2.272 290 N HA -0.197 4.544 4.740 0.002 0.000 0.185 290 N C 1.543 177.042 175.510 -0.018 0.000 1.014 290 N CA 0.954 54.060 53.050 0.093 0.000 0.870 290 N CB -0.253 38.301 38.487 0.112 0.000 0.975 290 N HN 0.320 nan 8.380 nan 0.000 0.433 291 L N -0.318 120.889 121.223 -0.026 0.000 2.478 291 L HA 0.159 4.500 4.340 0.002 0.000 0.223 291 L C 1.213 178.035 176.870 -0.079 0.000 1.140 291 L CA 1.131 55.948 54.840 -0.038 0.000 0.842 291 L CB -0.032 42.017 42.059 -0.016 0.000 0.953 291 L HN 0.247 nan 8.230 nan 0.000 0.452 292 G N -1.760 106.954 108.800 -0.143 0.000 2.231 292 G HA2 -0.205 3.756 3.960 0.002 0.000 0.206 292 G HA3 -0.205 3.756 3.960 0.002 0.000 0.206 292 G C 0.213 175.033 174.900 -0.135 0.000 0.996 292 G CA -0.052 44.946 45.100 -0.171 0.000 0.645 292 G HN 0.181 nan 8.290 nan 0.000 0.498 293 V N 1.820 121.680 119.914 -0.089 0.000 2.617 293 V HA 0.304 4.425 4.120 0.002 0.000 0.304 293 V C 1.481 177.562 176.094 -0.021 0.000 1.040 293 V CA 0.543 62.827 62.300 -0.027 0.000 1.149 293 V CB 1.256 33.074 31.823 -0.008 0.000 0.914 293 V HN 0.339 nan 8.190 nan 0.000 0.487 294 R N 2.733 123.265 120.500 0.052 0.000 2.487 294 R HA 0.179 4.520 4.340 0.002 0.000 0.272 294 R C -0.346 176.004 176.300 0.083 0.000 0.928 294 R CA 0.082 56.217 56.100 0.059 0.000 1.077 294 R CB 0.410 30.757 30.300 0.078 0.000 1.265 294 R HN 0.792 nan 8.270 nan 0.000 0.537 295 Y N 0.955 121.237 120.300 -0.029 0.000 2.686 295 Y HA 0.480 5.031 4.550 0.001 0.000 0.331 295 Y C -0.802 175.079 175.900 -0.032 0.000 0.996 295 Y CA -0.719 57.353 58.100 -0.047 0.000 1.293 295 Y CB 0.459 38.879 38.460 -0.067 0.000 1.092 295 Y HN -0.169 nan 8.280 nan 0.000 0.524 296 I N 5.868 126.523 120.570 0.143 0.000 2.328 296 I HA 0.552 4.723 4.170 0.002 0.000 0.287 296 I C 0.474 176.636 176.117 0.075 0.000 1.012 296 I CA -0.148 61.217 61.300 0.108 0.000 1.195 296 I CB 1.075 39.075 38.000 0.001 0.000 1.350 296 I HN 0.697 nan 8.210 nan 0.000 0.464 297 G N 3.685 112.532 108.800 0.078 0.000 3.247 297 G HA2 0.871 4.832 3.960 0.002 0.000 0.226 297 G HA3 0.871 4.832 3.960 0.002 0.000 0.226 297 G C -0.884 173.728 174.900 -0.480 0.000 1.220 297 G CA -0.742 44.292 45.100 -0.110 0.000 0.875 297 G HN 0.705 nan 8.290 nan 0.000 0.606 298 G N -2.248 106.018 108.800 -0.891 0.000 2.704 298 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 298 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 298 G C -1.068 173.292 174.900 -0.899 0.000 1.421 298 G CA 0.072 44.067 45.100 -1.841 0.000 0.870 298 G HN 0.824 nan 8.290 nan 0.000 0.492 299 C N -0.757 118.193 119.300 -0.584 0.000 3.036 299 C HA 0.645 5.106 4.460 0.002 0.000 0.227 299 C C 1.259 176.180 174.990 -0.116 0.000 2.998 299 C CA -0.332 58.518 59.018 -0.280 0.000 1.926 299 C CB 0.544 28.101 27.740 -0.306 0.000 3.074 299 C HN 0.888 nan 8.230 nan 0.000 0.408 300 C N 2.092 121.270 119.300 -0.203 0.000 2.563 300 C HA 0.426 4.887 4.460 0.002 0.000 0.411 300 C C 1.577 176.541 174.990 -0.043 0.000 1.386 300 C CA 1.675 60.537 59.018 -0.260 0.000 1.703 300 C CB -0.928 26.430 27.740 -0.636 0.000 2.596 300 C HN 1.256 nan 8.230 nan 0.000 0.605 301 G N 2.230 111.110 108.800 0.133 0.000 2.284 301 G HA2 -0.238 3.722 3.960 0.002 0.000 0.230 301 G HA3 -0.238 3.722 3.960 0.002 0.000 0.230 301 G C 0.074 174.925 174.900 -0.081 0.000 1.021 301 G CA -0.247 44.768 45.100 -0.141 0.000 0.619 301 G HN 0.569 nan 8.290 nan 0.000 0.510 302 F N 3.065 122.947 119.950 -0.114 0.000 2.502 302 F HA 0.487 5.015 4.527 0.002 0.000 0.371 302 F C 1.034 177.018 175.800 0.307 0.000 1.083 302 F CA 0.000 58.038 58.000 0.063 0.000 1.174 302 F CB 0.688 39.662 39.000 -0.043 0.000 1.096 302 F HN 0.028 nan 8.300 nan 0.000 0.545 303 E N 5.484 125.941 120.200 0.429 0.000 2.284 303 E HA 0.259 4.610 4.350 0.002 0.000 0.255 303 E C -1.589 175.082 176.600 0.119 0.000 1.052 303 E CA -1.858 54.633 56.400 0.151 0.000 0.904 303 E CB 0.437 30.118 29.700 -0.032 0.000 1.217 303 E HN 0.183 nan 8.360 nan 0.000 0.438 304 P HA -0.168 nan 4.420 nan 0.000 0.215 304 P C 1.386 178.684 177.300 -0.004 0.000 1.157 304 P CA 1.676 64.755 63.100 -0.036 0.000 0.874 304 P CB -0.207 31.357 31.700 -0.227 0.000 0.790 305 Y N -2.349 117.787 120.300 -0.273 0.000 2.483 305 Y HA -0.159 4.391 4.550 0.001 0.000 0.291 305 Y C 2.035 177.764 175.900 -0.285 0.000 1.143 305 Y CA 1.126 59.018 58.100 -0.347 0.000 1.289 305 Y CB -1.744 36.428 38.460 -0.480 0.000 0.983 305 Y HN 0.152 nan 8.280 nan 0.000 0.556 306 H N 0.163 118.832 119.070 -0.667 0.000 2.363 306 H HA -0.094 4.463 4.556 0.001 0.000 0.301 306 H C 1.974 177.244 175.328 -0.096 0.000 1.074 306 H CA 1.239 56.934 56.048 -0.589 0.000 1.354 306 H CB 0.142 29.417 29.762 -0.812 0.000 1.397 306 H HN 0.263 nan 8.280 nan 0.000 0.516 307 I N 0.896 121.597 120.570 0.218 0.000 2.226 307 I HA -0.245 3.925 4.170 0.002 0.000 0.245 307 I C 2.483 178.665 176.117 0.108 0.000 1.100 307 I CA 1.224 62.665 61.300 0.235 0.000 1.374 307 I CB -0.850 37.325 38.000 0.292 0.000 1.057 307 I HN 0.310 nan 8.210 nan 0.000 0.413 308 R N 1.268 121.795 120.500 0.044 0.000 2.159 308 R HA -0.146 4.195 4.340 0.002 0.000 0.237 308 R C 2.133 178.415 176.300 -0.028 0.000 1.131 308 R CA 1.448 57.544 56.100 -0.007 0.000 0.982 308 R CB 0.014 30.272 30.300 -0.070 0.000 0.868 308 R HN 0.332 nan 8.270 nan 0.000 0.453 309 A N 1.038 123.830 122.820 -0.048 0.000 1.929 309 A HA -0.050 4.270 4.320 0.002 0.000 0.216 309 A C 2.131 179.724 177.584 0.014 0.000 1.176 309 A CA 0.865 52.871 52.037 -0.052 0.000 0.628 309 A CB -0.289 18.648 19.000 -0.106 0.000 0.816 309 A HN 0.295 nan 8.150 nan 0.000 0.444 310 I N -0.051 120.553 120.570 0.056 0.000 2.142 310 I HA -0.296 3.875 4.170 0.002 0.000 0.240 310 I C 2.990 179.100 176.117 -0.011 0.000 1.078 310 I CA 1.256 62.587 61.300 0.050 0.000 1.343 310 I CB -0.475 37.578 38.000 0.088 0.000 1.046 310 I HN 0.343 nan 8.210 nan 0.000 0.405 311 A N 0.400 123.208 122.820 -0.021 0.000 1.933 311 A HA -0.217 4.103 4.320 0.002 0.000 0.218 311 A C 2.206 179.729 177.584 -0.101 0.000 1.175 311 A CA 1.715 53.701 52.037 -0.084 0.000 0.628 311 A CB -0.571 18.391 19.000 -0.063 0.000 0.814 311 A HN 0.491 nan 8.150 nan 0.000 0.444 312 E N -0.917 119.261 120.200 -0.037 0.000 2.107 312 E HA -0.184 4.167 4.350 0.002 0.000 0.191 312 E C 2.031 178.636 176.600 0.009 0.000 0.982 312 E CA 1.093 57.489 56.400 -0.007 0.000 0.809 312 E CB -0.101 29.628 29.700 0.047 0.000 0.756 312 E HN 0.677 nan 8.360 nan 0.000 0.459 313 E N 1.200 121.414 120.200 0.024 0.000 2.110 313 E HA -0.131 4.220 4.350 0.002 0.000 0.193 313 E C 1.553 178.126 176.600 -0.045 0.000 0.988 313 E CA 1.003 57.437 56.400 0.057 0.000 0.804 313 E CB -0.008 29.739 29.700 0.079 0.000 0.745 313 E HN 0.204 nan 8.360 nan 0.000 0.458 314 L N -0.459 120.691 121.223 -0.122 0.000 2.628 314 L HA 0.382 4.723 4.340 0.002 0.000 0.229 314 L C 1.986 178.714 176.870 -0.237 0.000 1.137 314 L CA 0.261 54.959 54.840 -0.237 0.000 0.909 314 L CB -0.146 41.763 42.059 -0.251 0.000 1.137 314 L HN 0.123 nan 8.230 nan 0.000 0.470 315 A N 1.591 124.297 122.820 -0.189 0.000 1.873 315 A HA -0.129 4.192 4.320 0.002 0.000 0.218 315 A C -0.056 177.435 177.584 -0.156 0.000 1.193 315 A CA 1.691 53.596 52.037 -0.219 0.000 0.629 315 A CB -1.597 17.324 19.000 -0.132 0.000 0.826 315 A HN 0.255 nan 8.150 nan 0.000 0.447 316 P HA -0.178 nan 4.420 nan 0.000 0.216 316 P C 1.019 178.271 177.300 -0.079 0.000 1.154 316 P CA 1.784 64.845 63.100 -0.066 0.000 0.865 316 P CB -0.051 31.616 31.700 -0.056 0.000 0.789 317 E N -0.967 119.147 120.200 -0.144 0.000 2.072 317 E HA -0.096 4.255 4.350 0.002 0.000 0.190 317 E C 2.044 178.609 176.600 -0.059 0.000 0.982 317 E CA 1.076 57.400 56.400 -0.127 0.000 0.803 317 E CB -0.530 28.985 29.700 -0.309 0.000 0.755 317 E HN 0.232 nan 8.360 nan 0.000 0.453 318 R N -1.057 119.371 120.500 -0.120 0.000 2.193 318 R HA 0.124 4.465 4.340 0.002 0.000 0.213 318 R C 1.241 177.596 176.300 0.092 0.000 1.055 318 R CA 0.769 56.825 56.100 -0.073 0.000 0.995 318 R CB 0.128 30.210 30.300 -0.364 0.000 0.893 318 R HN 0.309 nan 8.270 nan 0.000 0.459 319 G N 0.672 109.493 108.800 0.035 0.000 2.175 319 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 319 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 319 G C 0.007 175.069 174.900 0.269 0.000 0.982 319 G CA 0.342 45.536 45.100 0.157 0.000 0.641 319 G HN 0.381 nan 8.290 nan 0.000 0.527 320 F N -1.856 118.099 119.950 0.007 0.000 2.711 320 F HA 0.831 5.359 4.527 0.002 0.000 0.313 320 F C -0.889 174.921 175.800 0.018 0.000 1.141 320 F CA -2.220 55.788 58.000 0.012 0.000 0.941 320 F CB 0.905 39.910 39.000 0.010 0.000 1.349 320 F HN 0.047 nan 8.300 nan 0.000 0.464 321 L N 3.131 124.434 121.223 0.133 0.000 2.334 321 L HA 0.618 4.959 4.340 0.002 0.000 0.276 321 L C -2.200 174.773 176.870 0.172 0.000 1.014 321 L CA -1.953 52.916 54.840 0.048 0.000 0.815 321 L CB 2.151 44.250 42.059 0.068 0.000 1.268 321 L HN 0.513 nan 8.230 nan 0.000 0.428 322 P HA 0.151 nan 4.420 nan 0.000 0.272 322 P C -2.317 175.056 177.300 0.123 0.000 1.230 322 P CA -1.286 61.913 63.100 0.164 0.000 0.788 322 P CB 0.378 32.140 31.700 0.104 0.000 0.949 323 P HA -0.245 nan 4.420 nan 0.000 0.215 323 P C 1.435 178.770 177.300 0.057 0.000 1.157 323 P CA 2.006 65.152 63.100 0.076 0.000 0.874 323 P CB -0.569 31.167 31.700 0.061 0.000 0.790 324 A N 0.145 122.993 122.820 0.047 0.000 2.054 324 A HA -0.224 4.097 4.320 0.002 0.000 0.223 324 A C 2.427 180.030 177.584 0.032 0.000 1.169 324 A CA 2.239 54.288 52.037 0.020 0.000 0.655 324 A CB -1.748 17.252 19.000 0.000 0.000 0.812 324 A HN 0.234 nan 8.150 nan 0.000 0.462 325 S N -0.652 115.085 115.700 0.063 0.000 2.500 325 S HA -0.134 4.337 4.470 0.002 0.000 0.239 325 S C 1.573 176.233 174.600 0.101 0.000 0.989 325 S CA 1.153 59.418 58.200 0.109 0.000 0.951 325 S CB -0.287 62.975 63.200 0.104 0.000 0.759 325 S HN 0.741 nan 8.310 nan 0.000 0.523 326 E N 0.858 121.099 120.200 0.068 0.000 2.160 326 E HA -0.101 4.250 4.350 0.002 0.000 0.195 326 E C 0.801 177.434 176.600 0.054 0.000 0.991 326 E CA 0.762 57.195 56.400 0.054 0.000 0.810 326 E CB 0.113 29.837 29.700 0.039 0.000 0.742 326 E HN 0.178 nan 8.360 nan 0.000 0.466 327 K N 0.249 120.683 120.400 0.056 0.000 2.814 327 K HA 0.210 4.531 4.320 0.002 0.000 0.213 327 K C -0.271 176.396 176.600 0.112 0.000 1.113 327 K CA 0.087 56.404 56.287 0.050 0.000 1.145 327 K CB 0.261 32.767 32.500 0.009 0.000 0.948 327 K HN 0.255 nan 8.250 nan 0.000 0.464 328 H N -1.700 117.362 119.070 -0.014 0.000 3.199 328 H HA 0.646 5.203 4.556 0.001 0.000 0.292 328 H C -0.788 174.546 175.328 0.011 0.000 1.600 328 H CA -0.809 55.228 56.048 -0.018 0.000 1.235 328 H CB 2.424 32.166 29.762 -0.033 0.000 1.839 328 H HN 0.240 nan 8.280 nan 0.000 0.623 329 G N -0.338 108.160 108.800 -0.503 0.000 2.682 329 G HA2 0.276 4.237 3.960 0.002 0.000 0.290 329 G HA3 0.276 4.237 3.960 0.002 0.000 0.290 329 G C -0.071 174.600 174.900 -0.382 0.000 1.425 329 G CA 0.145 45.064 45.100 -0.301 0.000 0.807 329 G HN 0.531 nan 8.290 nan 0.000 0.482 330 S N -1.218 114.431 115.700 -0.086 0.000 2.472 330 S HA -0.054 4.417 4.470 0.002 0.000 0.213 330 S C 0.106 174.762 174.600 0.094 0.000 1.064 330 S CA 1.359 59.605 58.200 0.076 0.000 1.144 330 S CB -0.171 63.155 63.200 0.209 0.000 1.085 330 S HN 0.466 nan 8.310 nan 0.000 0.405 331 W N 0.377 121.674 121.300 -0.006 0.000 2.148 331 W HA 0.579 5.240 4.660 0.001 0.000 0.288 331 W C 0.740 177.280 176.519 0.035 0.000 0.920 331 W CA -0.133 57.185 57.345 -0.044 0.000 1.904 331 W CB 0.514 29.890 29.460 -0.139 0.000 2.083 331 W HN 0.735 nan 8.180 nan 0.000 0.398 332 G N 0.040 108.954 108.800 0.190 0.000 2.176 332 G HA2 -0.387 3.574 3.960 0.002 0.000 0.253 332 G HA3 -0.387 3.574 3.960 0.002 0.000 0.253 332 G C 1.435 176.427 174.900 0.153 0.000 0.979 332 G CA 0.583 45.820 45.100 0.227 0.000 0.641 332 G HN 0.266 nan 8.290 nan 0.000 0.530 333 S N 0.267 116.026 115.700 0.099 0.000 2.393 333 S HA -0.196 4.275 4.470 0.002 0.000 0.234 333 S C 2.509 177.137 174.600 0.046 0.000 1.064 333 S CA 2.222 60.460 58.200 0.062 0.000 1.088 333 S CB -0.733 62.488 63.200 0.036 0.000 0.939 333 S HN 1.641 nan 8.310 nan 0.000 0.448 334 G N 0.157 108.976 108.800 0.032 0.000 2.615 334 G HA2 -0.064 3.897 3.960 0.002 0.000 0.213 334 G HA3 -0.064 3.897 3.960 0.002 0.000 0.213 334 G C 0.804 175.741 174.900 0.061 0.000 1.135 334 G CA 0.444 45.568 45.100 0.040 0.000 0.772 334 G HN 0.399 nan 8.290 nan 0.000 0.542 335 L N 0.085 121.351 121.223 0.071 0.000 2.640 335 L HA 0.270 4.611 4.340 0.002 0.000 0.230 335 L C 1.689 178.584 176.870 0.042 0.000 1.123 335 L CA 0.073 54.954 54.840 0.068 0.000 0.900 335 L CB 0.467 42.571 42.059 0.076 0.000 1.146 335 L HN -0.044 nan 8.230 nan 0.000 0.484 336 D N 0.611 121.033 120.400 0.037 0.000 2.106 336 D HA -0.165 4.475 4.640 0.002 0.000 0.191 336 D C 1.323 177.635 176.300 0.019 0.000 0.997 336 D CA 1.385 55.396 54.000 0.019 0.000 0.834 336 D CB -0.121 40.690 40.800 0.018 0.000 0.956 336 D HN 0.366 nan 8.370 nan 0.000 0.448 337 M N -1.237 118.383 119.600 0.033 0.000 2.163 337 M HA 0.342 4.823 4.480 0.002 0.000 0.305 337 M C -0.113 176.246 176.300 0.099 0.000 1.166 337 M CA -0.020 55.299 55.300 0.032 0.000 1.132 337 M CB 1.301 33.912 32.600 0.018 0.000 1.413 337 M HN 0.073 nan 8.290 nan 0.000 0.478 338 H N 0.608 119.637 119.070 -0.068 0.000 6.333 338 H HA -0.095 4.462 4.556 0.002 0.000 0.893 338 H C 0.334 175.576 175.328 -0.143 0.000 1.979 338 H CA 0.584 56.575 56.048 -0.095 0.000 1.392 338 H CB -0.285 29.419 29.762 -0.097 0.000 4.721 338 H HN 1.105 nan 8.280 nan 0.000 0.696 339 T N 1.014 115.473 114.554 -0.158 0.000 2.795 339 T HA -0.188 4.163 4.350 0.002 0.000 0.266 339 T C 0.882 175.502 174.700 -0.134 0.000 1.056 339 T CA 1.242 63.268 62.100 -0.123 0.000 1.141 339 T CB 0.082 68.856 68.868 -0.156 0.000 0.840 339 T HN 0.294 nan 8.240 nan 0.000 0.493 340 K N 2.379 122.752 120.400 -0.044 0.000 2.297 340 K HA 0.272 4.593 4.320 0.002 0.000 0.286 340 K C -1.989 174.264 176.600 -0.578 0.000 1.053 340 K CA -2.538 53.413 56.287 -0.561 0.000 0.940 340 K CB 1.404 33.415 32.500 -0.814 0.000 1.019 340 K HN 0.103 nan 8.250 nan 0.000 0.475 341 P HA -0.121 nan 4.420 nan 0.000 0.215 341 P C 1.020 178.207 177.300 -0.189 0.000 1.157 341 P CA 1.130 64.072 63.100 -0.263 0.000 0.859 341 P CB -0.064 31.576 31.700 -0.100 0.000 0.786 342 W N -0.602 120.666 121.300 -0.052 0.000 2.392 342 W HA -0.004 4.658 4.660 0.003 0.000 0.279 342 W C 1.637 178.062 176.519 -0.157 0.000 1.225 342 W CA 0.583 57.876 57.345 -0.088 0.000 1.233 342 W CB -1.845 27.581 29.460 -0.057 0.000 1.122 342 W HN -0.143 nan 8.180 nan 0.000 0.561 343 I N 0.991 121.347 120.570 -0.356 0.000 2.406 343 I HA -0.112 4.059 4.170 0.002 0.000 0.249 343 I C 2.661 178.612 176.117 -0.276 0.000 1.122 343 I CA 1.016 62.118 61.300 -0.330 0.000 1.431 343 I CB -0.449 37.130 38.000 -0.702 0.000 1.087 343 I HN -0.032 nan 8.210 nan 0.000 0.424 344 R N 0.897 121.250 120.500 -0.245 0.000 2.148 344 R HA -0.011 4.330 4.340 0.002 0.000 0.223 344 R C 2.194 178.415 176.300 -0.131 0.000 1.088 344 R CA 1.136 57.153 56.100 -0.137 0.000 0.985 344 R CB -0.293 29.949 30.300 -0.096 0.000 0.880 344 R HN 0.270 nan 8.270 nan 0.000 0.451 345 A N 1.097 123.827 122.820 -0.151 0.000 2.248 345 A HA -0.085 4.236 4.320 0.002 0.000 0.210 345 A C 1.623 179.009 177.584 -0.329 0.000 1.174 345 A CA 0.752 52.695 52.037 -0.156 0.000 0.750 345 A CB -0.204 18.743 19.000 -0.088 0.000 0.780 345 A HN 0.215 nan 8.150 nan 0.000 0.478 346 R N -0.633 119.597 120.500 -0.450 0.000 2.300 346 R HA 0.212 4.553 4.340 0.002 0.000 0.199 346 R C 0.943 177.092 176.300 -0.252 0.000 0.920 346 R CA 0.527 56.103 56.100 -0.873 0.000 1.046 346 R CB 0.059 29.822 30.300 -0.894 0.000 0.984 346 R HN 0.346 nan 8.270 nan 0.000 0.493 347 A N 2.377 125.167 122.820 -0.051 0.000 3.029 347 A HA 0.133 4.454 4.320 0.002 0.000 0.251 347 A C -0.390 177.258 177.584 0.105 0.000 1.749 347 A CA -0.116 51.989 52.037 0.113 0.000 1.386 347 A CB -0.414 18.624 19.000 0.063 0.000 1.043 347 A HN 0.182 nan 8.150 nan 0.000 0.638 348 R N -0.349 120.235 120.500 0.141 0.000 2.626 348 R HA 0.349 4.690 4.340 0.002 0.000 0.274 348 R C 0.508 176.890 176.300 0.136 0.000 1.031 348 R CA -0.740 55.415 56.100 0.092 0.000 0.898 348 R CB 1.471 31.776 30.300 0.010 0.000 1.222 348 R HN 0.276 nan 8.270 nan 0.000 0.455 349 K N 2.210 122.577 120.400 -0.055 0.000 2.009 349 K HA -0.208 4.113 4.320 0.002 0.000 0.210 349 K C 1.243 177.646 176.600 -0.327 0.000 1.049 349 K CA 2.113 58.130 56.287 -0.451 0.000 0.929 349 K CB 0.188 32.004 32.500 -1.139 0.000 0.714 349 K HN 0.686 nan 8.250 nan 0.000 0.440 350 E N 0.144 120.200 120.200 -0.239 0.000 2.130 350 E HA -0.278 4.073 4.350 0.002 0.000 0.196 350 E C 2.050 178.590 176.600 -0.100 0.000 0.998 350 E CA 1.487 57.789 56.400 -0.164 0.000 0.806 350 E CB -0.937 28.693 29.700 -0.117 0.000 0.738 350 E HN 0.585 nan 8.360 nan 0.000 0.459 351 Y N 0.245 120.426 120.300 -0.198 0.000 2.133 351 Y HA -0.151 4.400 4.550 0.001 0.000 0.287 351 Y C 2.046 177.751 175.900 -0.326 0.000 1.134 351 Y CA 1.625 59.551 58.100 -0.290 0.000 1.133 351 Y CB -0.598 37.620 38.460 -0.402 0.000 0.987 351 Y HN -0.040 nan 8.280 nan 0.000 0.502 352 W N 0.698 122.031 121.300 0.055 0.000 2.436 352 W HA -0.082 4.579 4.660 0.001 0.000 0.284 352 W C 2.628 179.066 176.519 -0.134 0.000 1.225 352 W CA 1.219 58.460 57.345 -0.173 0.000 1.271 352 W CB -0.375 28.617 29.460 -0.780 0.000 1.114 352 W HN 0.131 nan 8.180 nan 0.000 0.559 353 Q N 0.312 120.199 119.800 0.145 0.000 2.297 353 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 353 Q C 1.361 177.408 176.000 0.078 0.000 0.962 353 Q CA 1.114 57.022 55.803 0.176 0.000 0.879 353 Q CB -0.092 28.619 28.738 -0.045 0.000 0.947 353 Q HN 0.303 nan 8.270 nan 0.000 0.462 354 N N -0.195 118.483 118.700 -0.038 0.000 2.273 354 N HA 0.037 4.778 4.740 0.002 0.000 0.192 354 N C -0.242 175.198 175.510 -0.116 0.000 1.132 354 N CA -0.107 52.901 53.050 -0.071 0.000 0.887 354 N CB 0.539 38.961 38.487 -0.109 0.000 1.048 354 N HN 0.151 nan 8.380 nan 0.000 0.490 355 L N 3.368 124.467 121.223 -0.207 0.000 2.534 355 L HA 0.031 4.372 4.340 0.002 0.000 0.271 355 L C 0.183 177.021 176.870 -0.053 0.000 1.178 355 L CA 0.192 54.880 54.840 -0.254 0.000 0.907 355 L CB 0.249 42.028 42.059 -0.466 0.000 1.164 355 L HN -0.139 nan 8.230 nan 0.000 0.482 356 R N 7.339 127.804 120.500 -0.058 0.000 2.325 356 R HA 0.263 4.604 4.340 0.002 0.000 0.323 356 R C -0.141 176.169 176.300 0.016 0.000 1.177 356 R CA -0.416 55.680 56.100 -0.007 0.000 1.018 356 R CB -0.554 29.731 30.300 -0.024 0.000 1.070 356 R HN 0.769 nan 8.270 nan 0.000 0.495 357 I N -0.591 120.023 120.570 0.074 0.000 2.692 357 I HA 0.268 4.439 4.170 0.002 0.000 0.284 357 I C 0.490 176.647 176.117 0.067 0.000 1.159 357 I CA -0.391 60.972 61.300 0.105 0.000 1.423 357 I CB 0.785 38.895 38.000 0.184 0.000 1.380 357 I HN 0.312 nan 8.210 nan 0.000 0.580 358 A N 4.304 127.164 122.820 0.067 0.000 2.304 358 A HA 0.411 4.732 4.320 0.002 0.000 0.271 358 A C 1.168 178.786 177.584 0.057 0.000 1.091 358 A CA -0.002 52.063 52.037 0.046 0.000 0.812 358 A CB 0.736 19.758 19.000 0.038 0.000 1.056 358 A HN 0.974 nan 8.150 nan 0.000 0.489 359 S N 0.475 116.200 115.700 0.043 0.000 2.458 359 S HA 0.316 4.787 4.470 0.002 0.000 0.223 359 S C 1.476 176.109 174.600 0.056 0.000 1.019 359 S CA 1.101 59.332 58.200 0.052 0.000 0.937 359 S CB -0.285 62.940 63.200 0.042 0.000 0.788 359 S HN 2.604 nan 8.310 nan 0.000 0.511 360 G N 1.556 110.383 108.800 0.045 0.000 2.184 360 G HA2 -0.276 3.685 3.960 0.002 0.000 0.264 360 G HA3 -0.276 3.685 3.960 0.002 0.000 0.264 360 G C 0.225 175.157 174.900 0.054 0.000 0.975 360 G CA 0.264 45.393 45.100 0.049 0.000 0.642 360 G HN 0.590 nan 8.290 nan 0.000 0.536 361 R N 0.406 120.935 120.500 0.048 0.000 2.564 361 R HA 0.266 4.607 4.340 0.002 0.000 0.282 361 R C -1.539 174.777 176.300 0.026 0.000 1.573 361 R CA -1.187 54.954 56.100 0.068 0.000 1.588 361 R CB 1.466 31.813 30.300 0.078 0.000 1.154 361 R HN 0.195 nan 8.270 nan 0.000 0.606 362 P HA -0.159 nan 4.420 nan 0.000 0.228 362 P C 0.165 177.267 177.300 -0.329 0.000 1.151 362 P CA 1.161 64.130 63.100 -0.217 0.000 0.770 362 P CB 0.243 31.744 31.700 -0.331 0.000 0.786 363 Y N -0.536 119.771 120.300 0.012 0.000 2.458 363 Y HA 0.210 4.758 4.550 -0.004 0.000 0.256 363 Y C 0.653 176.560 175.900 0.011 0.000 1.159 363 Y CA -0.410 57.696 58.100 0.009 0.000 1.261 363 Y CB -0.251 38.213 38.460 0.007 0.000 1.119 363 Y HN -0.044 nan 8.280 nan 0.000 0.524 364 N N 0.880 119.646 118.700 0.110 0.000 2.384 364 N HA 0.344 5.085 4.740 0.002 0.000 0.301 364 N C -2.546 172.991 175.510 0.045 0.000 1.133 364 N CA -1.778 51.320 53.050 0.080 0.000 0.853 364 N CB 0.838 39.371 38.487 0.077 0.000 1.241 364 N HN -0.128 nan 8.380 nan 0.000 0.502 365 P HA 0.203 nan 4.420 nan 0.000 0.277 365 P C -0.037 177.282 177.300 0.032 0.000 1.271 365 P CA -0.371 62.747 63.100 0.031 0.000 0.795 365 P CB 0.859 32.578 31.700 0.032 0.000 1.101 366 S N -1.387 114.329 115.700 0.027 0.000 2.535 366 S HA 0.223 4.694 4.470 0.002 0.000 0.214 366 S C 0.858 175.481 174.600 0.038 0.000 0.980 366 S CA -0.145 58.073 58.200 0.029 0.000 0.907 366 S CB -0.207 63.003 63.200 0.017 0.000 0.790 366 S HN 0.406 nan 8.310 nan 0.000 0.510 367 M N 0.736 120.358 119.600 0.037 0.000 2.575 367 M HA 0.498 4.979 4.480 0.002 0.000 0.284 367 M C -1.498 174.825 176.300 0.040 0.000 1.253 367 M CA -0.323 55.003 55.300 0.042 0.000 0.861 367 M CB 2.621 35.245 32.600 0.039 0.000 1.733 367 M HN -0.008 nan 8.290 nan 0.000 0.462 368 S N 1.002 116.727 115.700 0.042 0.000 2.541 368 S HA 0.511 4.981 4.470 0.002 0.000 0.280 368 S C -1.132 173.488 174.600 0.034 0.000 1.112 368 S CA -0.995 57.227 58.200 0.036 0.000 0.925 368 S CB 2.139 65.362 63.200 0.037 0.000 1.067 368 S HN 0.389 nan 8.310 nan 0.000 0.479 369 K N 2.316 122.732 120.400 0.027 0.000 2.298 369 K HA 0.354 4.674 4.320 0.002 0.000 0.280 369 K C -2.503 174.111 176.600 0.023 0.000 1.032 369 K CA -1.860 54.442 56.287 0.026 0.000 0.958 369 K CB 0.141 32.652 32.500 0.019 0.000 0.978 369 K HN 0.315 nan 8.250 nan 0.000 0.472 370 P HA 0.019 nan 4.420 nan 0.000 0.271 370 P C 0.297 177.607 177.300 0.017 0.000 1.244 370 P CA -0.138 62.977 63.100 0.027 0.000 0.793 370 P CB 0.549 32.269 31.700 0.034 0.000 0.984 371 D N -0.621 119.788 120.400 0.015 0.000 2.347 371 D HA 0.069 4.710 4.640 0.002 0.000 0.213 371 D C 0.910 177.221 176.300 0.018 0.000 0.985 371 D CA 0.270 54.270 54.000 0.001 0.000 0.879 371 D CB -0.311 40.490 40.800 0.003 0.000 0.919 371 D HN 0.356 nan 8.370 nan 0.000 0.526 372 A N 0.299 123.154 122.820 0.058 0.000 2.582 372 A HA 0.037 4.357 4.320 0.002 0.000 0.248 372 A C -0.278 177.426 177.584 0.201 0.000 1.127 372 A CA 0.475 52.584 52.037 0.120 0.000 0.822 372 A CB 0.126 19.192 19.000 0.111 0.000 1.069 372 A HN 0.321 nan 8.150 nan 0.000 0.522 373 W N 0.081 121.399 121.300 0.029 0.000 2.835 373 W HA 0.478 5.140 4.660 0.003 0.000 0.326 373 W C 0.275 176.809 176.519 0.026 0.000 1.024 373 W CA -0.919 56.442 57.345 0.027 0.000 1.267 373 W CB 0.833 30.310 29.460 0.028 0.000 1.267 373 W HN 1.061 nan 8.180 nan 0.000 0.412 374 G N 4.440 113.488 108.800 0.414 0.000 2.635 374 G HA2 0.223 4.184 3.960 0.002 0.000 0.289 374 G HA3 0.223 4.184 3.960 0.002 0.000 0.289 374 G C 0.546 175.381 174.900 -0.108 0.000 0.705 374 G CA 0.190 45.380 45.100 0.150 0.000 2.034 374 G HN 0.519 nan 8.290 nan 0.000 0.519 375 V N 2.745 122.464 119.914 -0.325 0.000 4.222 375 V HA 0.375 4.496 4.120 0.002 0.000 0.300 375 V C 1.091 177.028 176.094 -0.263 0.000 1.026 375 V CA 1.602 63.601 62.300 -0.502 0.000 1.123 375 V CB 1.205 32.831 31.823 -0.327 0.000 1.165 375 V HN 1.085 nan 8.190 nan 0.000 0.468 376 T N -1.034 113.390 114.554 -0.216 0.000 2.686 376 T HA 0.332 4.683 4.350 0.002 0.000 0.262 376 T C -0.651 173.996 174.700 -0.088 0.000 2.116 376 T CA 0.586 62.623 62.100 -0.104 0.000 0.935 376 T CB -0.175 68.664 68.868 -0.050 0.000 2.261 376 T HN 1.590 nan 8.240 nan 0.000 0.392 377 K N -1.449 118.924 120.400 -0.045 0.000 1.577 377 K HA 0.191 4.512 4.320 0.002 0.000 0.091 377 K C 0.606 177.198 176.600 -0.012 0.000 2.077 377 K CA 0.965 57.234 56.287 -0.030 0.000 0.857 377 K CB -1.323 31.155 32.500 -0.037 0.000 2.688 377 K HN 0.811 nan 8.250 nan 0.000 0.473 378 G N 1.095 109.891 108.800 -0.008 0.000 3.157 378 G HA2 0.511 4.472 3.960 0.002 0.000 0.206 378 G HA3 0.511 4.472 3.960 0.002 0.000 0.206 378 G C 0.670 175.578 174.900 0.012 0.000 1.903 378 G CA -0.253 44.847 45.100 0.002 0.000 0.771 378 G HN 0.454 nan 8.290 nan 0.000 0.750 379 A N 0.235 123.065 122.820 0.015 0.000 2.223 379 A HA 0.589 4.910 4.320 0.002 0.000 0.222 379 A C 1.646 179.250 177.584 0.034 0.000 1.317 379 A CA 1.404 53.455 52.037 0.023 0.000 0.985 379 A CB -0.752 18.261 19.000 0.022 0.000 0.858 379 A HN 0.918 nan 8.150 nan 0.000 0.496 380 A N -0.379 122.464 122.820 0.038 0.000 1.993 380 A HA 0.173 4.494 4.320 0.002 0.000 0.202 380 A C 1.603 179.222 177.584 0.059 0.000 1.461 380 A CA 0.487 52.560 52.037 0.060 0.000 0.824 380 A CB -0.029 19.016 19.000 0.076 0.000 1.024 380 A HN 0.359 nan 8.150 nan 0.000 0.507 381 E N 0.043 120.270 120.200 0.045 0.000 2.478 381 E HA -0.022 4.329 4.350 0.002 0.000 0.198 381 E C 0.818 177.438 176.600 0.033 0.000 1.046 381 E CA 0.623 57.048 56.400 0.041 0.000 0.870 381 E CB 0.039 29.756 29.700 0.028 0.000 0.818 381 E HN 0.458 nan 8.360 nan 0.000 0.527 382 L N -0.746 120.496 121.223 0.031 0.000 2.624 382 L HA 0.147 4.487 4.340 0.002 0.000 0.222 382 L C 2.068 178.955 176.870 0.028 0.000 1.046 382 L CA 0.317 55.172 54.840 0.026 0.000 0.872 382 L CB -0.553 41.519 42.059 0.020 0.000 1.190 382 L HN -0.003 nan 8.230 nan 0.000 0.487 383 M N 0.197 119.817 119.600 0.033 0.000 2.124 383 M HA -0.327 4.154 4.480 0.002 0.000 0.253 383 M C 2.145 178.464 176.300 0.031 0.000 1.077 383 M CA 2.076 57.396 55.300 0.033 0.000 1.085 383 M CB -0.448 32.177 32.600 0.042 0.000 1.320 383 M HN 0.290 nan 8.290 nan 0.000 0.404 384 Q N -0.965 118.855 119.800 0.034 0.000 2.226 384 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 384 Q C 2.100 178.115 176.000 0.025 0.000 0.975 384 Q CA 1.424 57.245 55.803 0.030 0.000 0.866 384 Q CB -0.153 28.605 28.738 0.033 0.000 0.915 384 Q HN 0.627 nan 8.270 nan 0.000 0.440 385 Q N 0.663 120.478 119.800 0.025 0.000 1.994 385 Q HA -0.130 4.211 4.340 0.002 0.000 0.198 385 Q C 1.980 177.992 176.000 0.019 0.000 0.976 385 Q CA 1.131 56.947 55.803 0.021 0.000 0.828 385 Q CB -0.438 28.312 28.738 0.019 0.000 0.894 385 Q HN 0.059 nan 8.270 nan 0.000 0.432 386 K N 1.426 121.838 120.400 0.019 0.000 2.103 386 K HA -0.156 4.165 4.320 0.002 0.000 0.207 386 K C 1.815 178.427 176.600 0.019 0.000 1.048 386 K CA 1.332 57.630 56.287 0.018 0.000 0.930 386 K CB -0.089 32.422 32.500 0.018 0.000 0.716 386 K HN 0.123 nan 8.250 nan 0.000 0.444 387 E N 0.058 120.270 120.200 0.021 0.000 2.051 387 E HA -0.162 4.189 4.350 0.002 0.000 0.192 387 E C 2.015 178.627 176.600 0.019 0.000 0.991 387 E CA 1.306 57.719 56.400 0.021 0.000 0.799 387 E CB -0.439 29.274 29.700 0.022 0.000 0.748 387 E HN 0.414 nan 8.360 nan 0.000 0.449 388 A N 1.077 123.908 122.820 0.019 0.000 1.892 388 A HA -0.203 4.118 4.320 0.002 0.000 0.218 388 A C 2.485 180.079 177.584 0.017 0.000 1.188 388 A CA 2.432 54.479 52.037 0.017 0.000 0.631 388 A CB -1.053 17.957 19.000 0.016 0.000 0.822 388 A HN 0.265 nan 8.150 nan 0.000 0.447 389 T N -0.398 114.167 114.554 0.017 0.000 2.788 389 T HA -0.107 4.244 4.350 0.002 0.000 0.268 389 T C 1.977 176.688 174.700 0.019 0.000 1.044 389 T CA 1.828 63.938 62.100 0.017 0.000 1.139 389 T CB -0.574 68.303 68.868 0.016 0.000 0.867 389 T HN 0.561 nan 8.240 nan 0.000 0.454 390 T N 1.734 116.301 114.554 0.021 0.000 2.746 390 T HA -0.132 4.219 4.350 0.002 0.000 0.267 390 T C 1.956 176.675 174.700 0.032 0.000 1.039 390 T CA 1.576 63.691 62.100 0.024 0.000 1.142 390 T CB -0.276 68.607 68.868 0.024 0.000 0.866 390 T HN 0.632 nan 8.240 nan 0.000 0.444 391 E N 0.483 120.701 120.200 0.029 0.000 2.085 391 E HA -0.219 4.132 4.350 0.002 0.000 0.194 391 E C 2.246 178.867 176.600 0.034 0.000 0.994 391 E CA 1.028 57.447 56.400 0.031 0.000 0.801 391 E CB 0.002 29.713 29.700 0.019 0.000 0.743 391 E HN 0.302 nan 8.360 nan 0.000 0.453 392 Q N 0.442 120.258 119.800 0.026 0.000 2.079 392 Q HA -0.152 4.188 4.340 0.002 0.000 0.200 392 Q C 2.191 178.211 176.000 0.032 0.000 0.974 392 Q CA 1.550 57.368 55.803 0.025 0.000 0.840 392 Q CB -0.305 28.444 28.738 0.018 0.000 0.898 392 Q HN 0.520 nan 8.270 nan 0.000 0.430 393 Q N 0.188 120.006 119.800 0.030 0.000 2.084 393 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 393 Q C 2.144 178.170 176.000 0.043 0.000 0.978 393 Q CA 0.981 56.801 55.803 0.027 0.000 0.844 393 Q CB -0.239 28.511 28.738 0.020 0.000 0.898 393 Q HN 0.203 nan 8.270 nan 0.000 0.426 394 L N 1.173 122.434 121.223 0.064 0.000 1.989 394 L HA -0.197 4.143 4.340 0.002 0.000 0.211 394 L C 2.164 179.157 176.870 0.204 0.000 1.071 394 L CA 1.800 56.711 54.840 0.117 0.000 0.749 394 L CB -0.375 41.765 42.059 0.135 0.000 0.890 394 L HN 0.004 nan 8.230 nan 0.000 0.431 395 R N -0.317 120.272 120.500 0.149 0.000 2.117 395 R HA -0.201 4.139 4.340 0.002 0.000 0.243 395 R C 2.247 178.624 176.300 0.128 0.000 1.143 395 R CA 1.412 57.593 56.100 0.135 0.000 0.968 395 R CB -0.794 29.531 30.300 0.042 0.000 0.863 395 R HN 0.609 nan 8.270 nan 0.000 0.444 396 A N 1.176 124.039 122.820 0.072 0.000 1.865 396 A HA -0.182 4.139 4.320 0.002 0.000 0.217 396 A C 2.053 179.647 177.584 0.015 0.000 1.191 396 A CA 1.366 53.422 52.037 0.031 0.000 0.623 396 A CB -0.548 18.462 19.000 0.016 0.000 0.826 396 A HN 0.124 nan 8.150 nan 0.000 0.444 397 L N -1.702 119.523 121.223 0.003 0.000 2.129 397 L HA -0.156 4.185 4.340 0.002 0.000 0.212 397 L C 2.291 179.083 176.870 -0.129 0.000 1.087 397 L CA 1.546 56.337 54.840 -0.081 0.000 0.757 397 L CB -0.984 40.991 42.059 -0.140 0.000 0.896 397 L HN 0.429 nan 8.230 nan 0.000 0.434 398 F N -0.440 119.470 119.950 -0.067 0.000 2.146 398 F HA -0.166 4.364 4.527 0.005 0.000 0.298 398 F C 2.582 178.297 175.800 -0.142 0.000 1.096 398 F CA 1.236 59.187 58.000 -0.082 0.000 1.275 398 F CB -0.173 38.787 39.000 -0.067 0.000 1.008 398 F HN 0.093 nan 8.300 nan 0.000 0.480 399 E N 0.527 120.722 120.200 -0.008 0.000 2.051 399 E HA -0.184 4.167 4.350 0.002 0.000 0.192 399 E C 2.212 178.581 176.600 -0.386 0.000 0.991 399 E CA 1.019 57.269 56.400 -0.250 0.000 0.799 399 E CB -0.176 29.378 29.700 -0.244 0.000 0.748 399 E HN 0.325 nan 8.360 nan 0.000 0.449 400 K N 0.631 120.912 120.400 -0.198 0.000 2.074 400 K HA -0.197 4.124 4.320 0.002 0.000 0.209 400 K C 2.129 178.695 176.600 -0.057 0.000 1.048 400 K CA 1.228 57.449 56.287 -0.110 0.000 0.926 400 K CB -0.316 32.154 32.500 -0.050 0.000 0.713 400 K HN 0.069 nan 8.250 nan 0.000 0.444 401 Q N 0.778 120.531 119.800 -0.079 0.000 2.245 401 Q HA 0.007 4.348 4.340 0.002 0.000 0.201 401 Q C 0.961 176.968 176.000 0.012 0.000 0.955 401 Q CA 0.993 56.773 55.803 -0.037 0.000 0.870 401 Q CB 0.225 28.908 28.738 -0.092 0.000 0.945 401 Q HN 0.053 nan 8.270 nan 0.000 0.461 402 K N -0.466 119.924 120.400 -0.017 0.000 2.589 402 K HA 0.096 4.417 4.320 0.002 0.000 0.204 402 K C 0.231 176.971 176.600 0.233 0.000 1.029 402 K CA 0.282 56.603 56.287 0.057 0.000 1.177 402 K CB -0.192 32.325 32.500 0.028 0.000 0.902 402 K HN 0.304 nan 8.250 nan 0.000 0.501 403 F N 0.528 120.491 119.950 0.021 0.000 2.746 403 F HA 0.100 4.628 4.527 0.002 0.000 0.313 403 F C 0.600 176.406 175.800 0.010 0.000 1.095 403 F CA -0.718 57.291 58.000 0.016 0.000 1.224 403 F CB 0.869 39.879 39.000 0.015 0.000 1.060 403 F HN -0.199 nan 8.300 nan 0.000 0.584 404 K N 2.320 122.836 120.400 0.193 0.000 2.436 404 K HA 0.436 4.757 4.320 0.002 0.000 0.275 404 K C 0.107 176.750 176.600 0.072 0.000 0.999 404 K CA 0.602 56.950 56.287 0.101 0.000 0.980 404 K CB 0.551 33.090 32.500 0.065 0.000 0.919 404 K HN 0.331 nan 8.250 nan 0.000 0.484 405 S N 0.000 115.726 115.700 0.044 0.000 2.498 405 S HA 0.000 4.471 4.470 0.002 0.000 0.327 405 S CA 0.000 nan 58.200 nan 0.000 1.107 405 S CB 0.000 nan 63.200 nan 0.000 0.593 405 S HN 0.000 nan 8.310 nan 0.000 0.517