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 2e82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.327 55.300 0.046 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 R N 3.368 123.892 120.500 0.039 0.000 2.246 2 R HA 0.780 5.120 4.340 -0.000 0.000 0.332 2 R C -0.956 175.354 176.300 0.015 0.000 0.974 2 R CA -0.867 55.248 56.100 0.026 0.000 0.837 2 R CB 1.369 31.673 30.300 0.007 0.000 1.145 2 R HN 0.479 nan 8.270 nan 0.000 0.467 3 V N 3.646 123.567 119.914 0.011 0.000 2.472 3 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 3 V C 0.094 176.132 176.094 -0.093 0.000 1.037 3 V CA -0.845 61.440 62.300 -0.025 0.000 0.908 3 V CB 1.887 33.676 31.823 -0.058 0.000 0.985 3 V HN 0.407 nan 8.190 nan 0.000 0.454 4 V N 5.039 124.869 119.914 -0.140 0.000 2.444 4 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 4 V C -0.245 175.740 176.094 -0.180 0.000 1.022 4 V CA -0.550 61.600 62.300 -0.250 0.000 0.850 4 V CB 1.937 33.514 31.823 -0.410 0.000 0.992 4 V HN 0.643 nan 8.190 nan 0.000 0.426 5 V N 6.566 126.382 119.914 -0.163 0.000 2.394 5 V HA 0.495 4.615 4.120 -0.000 0.000 0.282 5 V C -0.120 175.931 176.094 -0.071 0.000 1.031 5 V CA -0.402 61.838 62.300 -0.101 0.000 0.881 5 V CB 1.612 33.373 31.823 -0.102 0.000 0.982 5 V HN 0.690 nan 8.190 nan 0.000 0.451 6 I N 4.432 124.997 120.570 -0.009 0.000 2.312 6 I HA 0.774 4.944 4.170 -0.000 0.000 0.290 6 I C 0.628 176.753 176.117 0.015 0.000 1.008 6 I CA 0.015 61.334 61.300 0.030 0.000 1.226 6 I CB 1.349 39.398 38.000 0.082 0.000 1.371 6 I HN 0.852 nan 8.210 nan 0.000 0.468 7 G N 4.204 112.976 108.800 -0.046 0.000 3.088 7 G HA2 0.248 4.208 3.960 -0.000 0.000 0.620 7 G HA3 0.248 4.208 3.960 -0.000 0.000 0.620 7 G C -0.434 174.401 174.900 -0.108 0.000 1.375 7 G CA -0.300 44.764 45.100 -0.060 0.000 1.016 7 G HN 0.828 nan 8.290 nan 0.000 0.590 8 A N 1.246 123.969 122.820 -0.162 0.000 2.535 8 A HA 0.771 5.091 4.320 -0.000 0.000 0.273 8 A C 1.438 179.022 177.584 -0.000 0.000 1.267 8 A CA 1.202 53.172 52.037 -0.112 0.000 0.940 8 A CB -0.051 18.785 19.000 -0.273 0.000 1.101 8 A HN 2.035 nan 8.150 nan 0.000 0.521 9 G N -1.211 107.595 108.800 0.010 0.000 2.516 9 G HA2 0.319 4.279 3.960 -0.000 0.000 0.276 9 G HA3 0.319 4.279 3.960 -0.000 0.000 0.276 9 G C 1.183 176.111 174.900 0.046 0.000 1.390 9 G CA 0.382 45.511 45.100 0.047 0.000 1.050 9 G HN 0.434 nan 8.290 nan 0.000 0.519 10 V N -0.150 119.792 119.914 0.047 0.000 2.295 10 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 10 V C 2.745 178.878 176.094 0.065 0.000 1.049 10 V CA 1.590 63.927 62.300 0.062 0.000 1.024 10 V CB -0.567 31.272 31.823 0.028 0.000 0.648 10 V HN 0.515 nan 8.190 nan 0.000 0.447 11 I N 1.285 121.849 120.570 -0.011 0.000 2.118 11 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 11 I C 2.756 178.874 176.117 0.002 0.000 1.070 11 I CA 1.987 63.253 61.300 -0.056 0.000 1.327 11 I CB -2.212 35.650 38.000 -0.230 0.000 1.034 11 I HN 0.418 nan 8.210 nan 0.000 0.405 12 G N 0.855 109.658 108.800 0.005 0.000 2.459 12 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 12 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 12 G C 1.805 176.700 174.900 -0.008 0.000 1.183 12 G CA 0.681 45.777 45.100 -0.006 0.000 0.776 12 G HN 0.358 nan 8.290 nan 0.000 0.552 13 L N 1.256 122.490 121.223 0.019 0.000 2.131 13 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 13 L C 3.316 180.228 176.870 0.071 0.000 1.087 13 L CA 1.289 56.152 54.840 0.038 0.000 0.767 13 L CB -0.456 41.646 42.059 0.073 0.000 0.917 13 L HN 0.451 nan 8.230 nan 0.000 0.441 14 S N -1.028 114.748 115.700 0.127 0.000 2.368 14 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 14 S C 1.949 176.626 174.600 0.128 0.000 1.029 14 S CA 1.651 60.003 58.200 0.253 0.000 0.988 14 S CB -0.720 62.791 63.200 0.518 0.000 0.838 14 S HN 0.331 nan 8.310 nan 0.000 0.462 15 T N 2.818 117.394 114.554 0.038 0.000 2.737 15 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 15 T C 2.276 176.942 174.700 -0.057 0.000 1.038 15 T CA 1.348 63.419 62.100 -0.048 0.000 1.144 15 T CB -1.009 67.825 68.868 -0.057 0.000 0.866 15 T HN 0.635 nan 8.240 nan 0.000 0.434 16 A N 1.420 124.217 122.820 -0.039 0.000 1.927 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 16 A C 2.232 179.814 177.584 -0.003 0.000 1.185 16 A CA 1.585 53.596 52.037 -0.043 0.000 0.639 16 A CB -0.879 18.098 19.000 -0.038 0.000 0.820 16 A HN 0.391 nan 8.150 nan 0.000 0.451 17 L N -0.593 120.652 121.223 0.036 0.000 2.072 17 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 17 L C 2.505 179.420 176.870 0.076 0.000 1.079 17 L CA 2.001 56.883 54.840 0.070 0.000 0.752 17 L CB -0.923 41.223 42.059 0.145 0.000 0.906 17 L HN 0.491 nan 8.230 nan 0.000 0.436 18 C N -0.639 118.665 119.300 0.008 0.000 2.440 18 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 18 C C 2.732 177.711 174.990 -0.018 0.000 1.295 18 C CA 0.549 59.525 59.018 -0.070 0.000 1.738 18 C CB -0.825 26.753 27.740 -0.268 0.000 1.987 18 C HN 0.533 nan 8.230 nan 0.000 0.492 19 I N -0.350 120.200 120.570 -0.034 0.000 2.252 19 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 19 I C 2.745 178.884 176.117 0.036 0.000 1.102 19 I CA 1.366 62.636 61.300 -0.050 0.000 1.385 19 I CB -0.699 37.058 38.000 -0.406 0.000 1.064 19 I HN 0.523 nan 8.210 nan 0.000 0.414 20 H N 2.043 121.077 119.070 -0.060 0.000 2.253 20 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 20 H C 2.118 177.407 175.328 -0.066 0.000 1.064 20 H CA 2.409 58.438 56.048 -0.033 0.000 1.264 20 H CB -0.208 29.513 29.762 -0.069 0.000 1.371 20 H HN 0.462 nan 8.280 nan 0.000 0.493 21 E N 0.641 120.866 120.200 0.042 0.000 2.130 21 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 21 E C 2.477 179.026 176.600 -0.086 0.000 0.998 21 E CA 1.356 57.688 56.400 -0.112 0.000 0.806 21 E CB -0.493 29.214 29.700 0.011 0.000 0.738 21 E HN 0.333 nan 8.360 nan 0.000 0.459 22 R N -1.018 119.419 120.500 -0.104 0.000 2.235 22 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 22 R C 0.504 176.457 176.300 -0.578 0.000 1.059 22 R CA 1.052 56.941 56.100 -0.352 0.000 0.997 22 R CB 0.157 30.165 30.300 -0.487 0.000 0.884 22 R HN 0.306 nan 8.270 nan 0.000 0.462 23 Y N -2.742 117.620 120.300 0.103 0.000 2.590 23 Y HA 0.078 4.628 4.550 0.000 0.000 0.263 23 Y C 1.325 177.276 175.900 0.084 0.000 1.069 23 Y CA -0.192 57.981 58.100 0.123 0.000 1.242 23 Y CB 0.044 38.641 38.460 0.229 0.000 1.357 23 Y HN 0.245 nan 8.280 nan 0.000 0.556 24 H N -1.580 117.420 119.070 -0.116 0.000 2.489 24 H HA -0.091 4.465 4.556 -0.000 0.000 0.293 24 H C 1.835 177.112 175.328 -0.086 0.000 1.066 24 H CA 1.425 57.327 56.048 -0.243 0.000 1.305 24 H CB 0.030 29.375 29.762 -0.695 0.000 1.386 24 H HN 0.173 nan 8.280 nan 0.000 0.551 25 S N 0.722 116.190 115.700 -0.387 0.000 2.470 25 S HA -0.027 4.443 4.470 -0.000 0.000 0.222 25 S C 2.004 176.541 174.600 -0.106 0.000 1.024 25 S CA 0.221 58.204 58.200 -0.362 0.000 0.931 25 S CB 0.019 63.001 63.200 -0.364 0.000 0.791 25 S HN 0.435 nan 8.310 nan 0.000 0.513 26 V N -1.637 118.277 119.914 0.001 0.000 3.354 26 V HA 0.466 4.586 4.120 -0.000 0.000 0.258 26 V C 0.248 176.379 176.094 0.061 0.000 1.159 26 V CA 0.084 62.415 62.300 0.052 0.000 1.125 26 V CB -0.622 31.273 31.823 0.120 0.000 0.774 26 V HN 0.310 nan 8.190 nan 0.000 0.464 27 L N 2.076 123.341 121.223 0.070 0.000 2.384 27 L HA 0.433 4.773 4.340 -0.000 0.000 0.261 27 L C 1.365 178.254 176.870 0.031 0.000 1.024 27 L CA 0.040 54.917 54.840 0.061 0.000 0.899 27 L CB 1.494 43.618 42.059 0.108 0.000 1.243 27 L HN 0.365 nan 8.230 nan 0.000 0.449 28 Q N 2.731 122.538 119.800 0.012 0.000 2.133 28 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 28 Q C -1.149 174.863 176.000 0.022 0.000 0.991 28 Q CA 1.186 56.991 55.803 0.004 0.000 0.867 28 Q CB -1.210 27.529 28.738 0.001 0.000 0.911 28 Q HN 0.450 nan 8.270 nan 0.000 0.417 29 P HA 0.289 nan 4.420 nan 0.000 0.207 29 P C -1.565 175.769 177.300 0.057 0.000 1.873 29 P CA -0.328 62.795 63.100 0.039 0.000 1.100 29 P CB 0.469 32.187 31.700 0.030 0.000 1.831 30 L N 1.809 123.074 121.223 0.070 0.000 2.321 30 L HA 0.466 4.806 4.340 -0.000 0.000 0.272 30 L C -0.767 176.162 176.870 0.099 0.000 1.050 30 L CA -0.372 54.523 54.840 0.092 0.000 0.893 30 L CB 0.604 42.724 42.059 0.102 0.000 1.272 30 L HN -0.013 nan 8.230 nan 0.000 0.435 31 D N 4.310 124.762 120.400 0.087 0.000 2.317 31 D HA 0.421 5.061 4.640 -0.000 0.000 0.234 31 D C -0.659 175.689 176.300 0.079 0.000 1.112 31 D CA -0.048 54.008 54.000 0.093 0.000 0.840 31 D CB 0.747 41.595 40.800 0.080 0.000 1.078 31 D HN 0.436 nan 8.370 nan 0.000 0.486 32 I N 3.535 124.164 120.570 0.098 0.000 2.362 32 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 32 I C 0.102 176.271 176.117 0.088 0.000 0.994 32 I CA -0.819 60.518 61.300 0.060 0.000 1.158 32 I CB 1.486 39.519 38.000 0.055 0.000 1.315 32 I HN 0.092 nan 8.210 nan 0.000 0.451 33 K N 4.596 125.024 120.400 0.048 0.000 2.221 33 K HA 0.635 4.955 4.320 -0.000 0.000 0.258 33 K C -1.104 175.512 176.600 0.027 0.000 0.944 33 K CA -0.631 55.736 56.287 0.134 0.000 0.823 33 K CB 2.561 35.173 32.500 0.187 0.000 1.113 33 K HN 0.288 nan 8.250 nan 0.000 0.431 34 V N 4.699 124.647 119.914 0.057 0.000 2.350 34 V HA 0.265 4.385 4.120 -0.000 0.000 0.276 34 V C -1.073 175.201 176.094 0.299 0.000 1.028 34 V CA -0.677 61.570 62.300 -0.088 0.000 0.860 34 V CB 0.411 31.833 31.823 -0.668 0.000 0.990 34 V HN 0.578 nan 8.190 nan 0.000 0.453 35 Y N 3.339 123.645 120.300 0.009 0.000 2.331 35 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 35 Y C 0.380 176.226 175.900 -0.089 0.000 0.976 35 Y CA -1.388 56.742 58.100 0.050 0.000 1.137 35 Y CB 1.794 40.267 38.460 0.022 0.000 1.172 35 Y HN 0.690 nan 8.280 nan 0.000 0.478 36 A N 2.333 125.130 122.820 -0.037 0.000 2.486 36 A HA 0.433 4.753 4.320 -0.000 0.000 0.300 36 A C 0.240 177.598 177.584 -0.377 0.000 1.048 36 A CA -0.559 51.246 52.037 -0.388 0.000 0.696 36 A CB 1.226 19.640 19.000 -0.977 0.000 1.278 36 A HN 0.714 nan 8.150 nan 0.000 0.405 37 D N 0.438 120.639 120.400 -0.332 0.000 2.213 37 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 37 D C 0.665 176.799 176.300 -0.277 0.000 0.961 37 D CA 1.117 54.963 54.000 -0.257 0.000 0.853 37 D CB 0.212 40.852 40.800 -0.266 0.000 0.967 37 D HN 0.500 nan 8.370 nan 0.000 0.496 38 R N -1.007 119.250 120.500 -0.405 0.000 2.795 38 R HA 0.527 4.867 4.340 -0.000 0.000 0.275 38 R C -1.356 174.695 176.300 -0.415 0.000 0.981 38 R CA -0.710 55.219 56.100 -0.286 0.000 0.917 38 R CB 1.594 31.758 30.300 -0.227 0.000 1.202 38 R HN -0.041 nan 8.270 nan 0.000 0.469 39 F N -1.152 118.800 119.950 0.003 0.000 2.740 39 F HA 0.291 4.817 4.527 -0.000 0.000 0.357 39 F C 1.647 177.471 175.800 0.039 0.000 1.141 39 F CA -0.618 57.404 58.000 0.037 0.000 1.044 39 F CB 1.064 40.098 39.000 0.057 0.000 1.430 39 F HN 0.518 nan 8.300 nan 0.000 0.518 40 T N 0.706 115.457 114.554 0.329 0.000 2.780 40 T HA -0.238 4.112 4.350 -0.000 0.000 0.255 40 T C -1.214 173.560 174.700 0.123 0.000 1.065 40 T CA 2.607 64.817 62.100 0.183 0.000 1.155 40 T CB -1.390 67.557 68.868 0.133 0.000 0.837 40 T HN 0.332 nan 8.240 nan 0.000 0.479 41 P HA 0.166 nan 4.420 nan 0.000 0.221 41 P C 0.935 178.275 177.300 0.067 0.000 1.155 41 P CA 0.727 63.872 63.100 0.075 0.000 0.812 41 P CB -0.118 31.619 31.700 0.061 0.000 0.801 42 L N -1.227 120.038 121.223 0.070 0.000 3.017 42 L HA 0.316 4.656 4.340 -0.000 0.000 0.255 42 L C 0.659 177.558 176.870 0.047 0.000 1.247 42 L CA -0.345 54.524 54.840 0.049 0.000 1.038 42 L CB -0.715 41.364 42.059 0.032 0.000 1.380 42 L HN -0.065 nan 8.230 nan 0.000 0.548 43 T N -5.265 109.329 114.554 0.067 0.000 2.944 43 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 43 T C 1.201 175.979 174.700 0.130 0.000 1.010 43 T CA -0.233 61.927 62.100 0.100 0.000 1.025 43 T CB 1.706 70.624 68.868 0.085 0.000 1.079 43 T HN 0.065 nan 8.240 nan 0.000 0.516 44 T N 1.117 115.793 114.554 0.203 0.000 2.759 44 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 44 T C 1.962 176.698 174.700 0.060 0.000 1.042 44 T CA 1.953 64.126 62.100 0.122 0.000 1.140 44 T CB -0.930 68.010 68.868 0.120 0.000 0.864 44 T HN 0.820 nan 8.240 nan 0.000 0.455 45 T N 1.878 116.475 114.554 0.072 0.000 2.996 45 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 45 T C 1.342 176.073 174.700 0.052 0.000 1.126 45 T CA 0.914 63.044 62.100 0.051 0.000 1.103 45 T CB -0.226 68.680 68.868 0.063 0.000 0.870 45 T HN 0.480 nan 8.240 nan 0.000 0.528 46 D N 0.235 120.668 120.400 0.056 0.000 2.355 46 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 46 D C 2.002 178.323 176.300 0.036 0.000 1.010 46 D CA 0.393 54.425 54.000 0.052 0.000 0.875 46 D CB 0.404 41.239 40.800 0.058 0.000 0.966 46 D HN 0.277 nan 8.370 nan 0.000 0.512 47 V N 1.602 121.529 119.914 0.022 0.000 2.719 47 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 47 V C 1.341 177.441 176.094 0.011 0.000 1.065 47 V CA 0.467 62.771 62.300 0.006 0.000 1.086 47 V CB -0.544 31.264 31.823 -0.026 0.000 0.700 47 V HN 0.077 nan 8.190 nan 0.000 0.467 48 A N 0.104 122.928 122.820 0.006 0.000 2.425 48 A HA 0.595 4.915 4.320 -0.000 0.000 0.249 48 A C 1.570 179.161 177.584 0.011 0.000 1.084 48 A CA 0.438 52.472 52.037 -0.004 0.000 0.781 48 A CB 0.576 19.561 19.000 -0.027 0.000 1.019 48 A HN 0.420 nan 8.150 nan 0.000 0.490 49 A N 1.834 124.664 122.820 0.017 0.000 1.929 49 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 49 A C 1.812 179.387 177.584 -0.014 0.000 1.176 49 A CA 1.483 53.536 52.037 0.026 0.000 0.628 49 A CB -0.860 18.170 19.000 0.050 0.000 0.816 49 A HN 2.694 nan 8.150 nan 0.000 0.444 50 G N -1.702 107.067 108.800 -0.051 0.000 2.165 50 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.226 50 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.226 50 G C -0.080 174.754 174.900 -0.110 0.000 1.035 50 G CA 0.154 45.206 45.100 -0.079 0.000 0.744 50 G HN 0.979 nan 8.290 nan 0.000 0.501 51 L N 0.329 121.473 121.223 -0.131 0.000 2.361 51 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 51 L C 0.658 177.459 176.870 -0.115 0.000 1.113 51 L CA -1.111 53.623 54.840 -0.176 0.000 0.849 51 L CB 0.296 42.190 42.059 -0.275 0.000 1.155 51 L HN 0.261 nan 8.230 nan 0.000 0.452 52 W N 7.341 128.519 121.300 -0.204 0.000 2.565 52 W HA 0.318 4.978 4.660 0.000 0.000 0.325 52 W C -0.172 176.213 176.519 -0.223 0.000 1.408 52 W CA 0.109 57.379 57.345 -0.125 0.000 1.350 52 W CB 0.024 29.491 29.460 0.011 0.000 1.426 52 W HN 0.633 nan 8.180 nan 0.000 0.538 53 Q N 8.454 127.867 119.800 -0.645 0.000 2.643 53 Q HA 0.155 4.495 4.340 -0.000 0.000 0.225 53 Q C -2.452 172.987 176.000 -0.936 0.000 0.786 53 Q CA -1.394 53.867 55.803 -0.904 0.000 0.953 53 Q CB 1.640 30.096 28.738 -0.471 0.000 1.517 53 Q HN 0.188 nan 8.270 nan 0.000 0.457 54 P HA 0.077 nan 4.420 nan 0.000 0.286 54 P C -0.571 176.426 177.300 -0.505 0.000 1.293 54 P CA -0.240 62.303 63.100 -0.927 0.000 0.770 54 P CB 0.539 31.723 31.700 -0.860 0.000 1.206 55 Y N -0.880 119.190 120.300 -0.383 0.000 2.652 55 Y HA -0.050 4.500 4.550 -0.000 0.000 0.344 55 Y C 2.111 178.148 175.900 0.229 0.000 1.254 55 Y CA 0.093 58.134 58.100 -0.097 0.000 1.480 55 Y CB -0.887 37.478 38.460 -0.158 0.000 1.345 55 Y HN 0.171 nan 8.280 nan 0.000 0.617 56 L N 0.987 122.499 121.223 0.482 0.000 1.948 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 56 L C 1.086 178.072 176.870 0.193 0.000 1.074 56 L CA 1.436 56.541 54.840 0.442 0.000 0.753 56 L CB -1.056 41.215 42.059 0.354 0.000 0.888 56 L HN 0.579 nan 8.230 nan 0.000 0.432 57 S N -0.207 115.554 115.700 0.102 0.000 2.545 57 S HA 0.122 4.592 4.470 -0.000 0.000 0.275 57 S C -0.224 174.398 174.600 0.038 0.000 1.299 57 S CA -0.934 57.279 58.200 0.022 0.000 1.048 57 S CB 0.570 63.758 63.200 -0.020 0.000 0.938 57 S HN 0.125 nan 8.310 nan 0.000 0.496 58 D N 5.094 125.499 120.400 0.009 0.000 2.536 58 D HA 0.089 4.729 4.640 -0.000 0.000 0.260 58 D C -1.422 174.885 176.300 0.011 0.000 1.270 58 D CA -0.089 53.915 54.000 0.006 0.000 0.934 58 D CB 0.047 40.831 40.800 -0.027 0.000 1.129 58 D HN 0.517 nan 8.370 nan 0.000 0.533 59 P HA 0.052 nan 4.420 nan 0.000 0.277 59 P C 0.894 178.215 177.300 0.035 0.000 1.271 59 P CA -0.577 62.564 63.100 0.069 0.000 0.795 59 P CB 1.213 33.036 31.700 0.206 0.000 1.101 60 N N 0.020 118.745 118.700 0.043 0.000 1.643 60 N HA -0.338 4.402 4.740 -0.000 0.000 0.123 60 N C 0.512 176.019 175.510 -0.006 0.000 0.476 60 N CA 1.892 54.957 53.050 0.024 0.000 0.796 60 N CB -0.366 38.150 38.487 0.047 0.000 0.712 60 N HN 0.505 nan 8.380 nan 0.000 1.360 61 N N -0.159 118.531 118.700 -0.018 0.000 2.408 61 N HA 0.238 4.978 4.740 -0.000 0.000 0.280 61 N C -2.147 173.286 175.510 -0.128 0.000 1.002 61 N CA -2.220 50.783 53.050 -0.077 0.000 0.907 61 N CB 1.783 40.215 38.487 -0.091 0.000 1.161 61 N HN 0.110 nan 8.380 nan 0.000 0.488 62 P HA -0.071 nan 4.420 nan 0.000 0.236 62 P C 0.793 177.946 177.300 -0.245 0.000 1.177 62 P CA 0.664 63.675 63.100 -0.148 0.000 0.773 62 P CB 0.512 32.148 31.700 -0.108 0.000 0.878 63 Q N 0.959 120.542 119.800 -0.361 0.000 2.226 63 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 63 Q C 2.010 177.395 176.000 -1.025 0.000 0.975 63 Q CA 1.330 56.764 55.803 -0.616 0.000 0.866 63 Q CB -0.305 28.061 28.738 -0.621 0.000 0.915 63 Q HN 0.286 nan 8.270 nan 0.000 0.440 64 E N 0.004 119.746 120.200 -0.762 0.000 2.077 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 64 E C 1.980 178.466 176.600 -0.189 0.000 0.989 64 E CA 0.886 57.001 56.400 -0.475 0.000 0.800 64 E CB -0.205 29.424 29.700 -0.117 0.000 0.746 64 E HN 0.522 nan 8.360 nan 0.000 0.452 65 A N 1.873 124.597 122.820 -0.160 0.000 1.948 65 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 65 A C 1.613 179.211 177.584 0.023 0.000 1.177 65 A CA 2.189 54.204 52.037 -0.035 0.000 0.636 65 A CB -0.552 18.429 19.000 -0.032 0.000 0.815 65 A HN 0.129 nan 8.150 nan 0.000 0.449 66 D N -1.176 119.179 120.400 -0.076 0.000 2.097 66 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 66 D C 1.670 178.088 176.300 0.196 0.000 0.989 66 D CA 1.204 55.211 54.000 0.012 0.000 0.827 66 D CB -0.261 40.489 40.800 -0.085 0.000 0.966 66 D HN 0.677 nan 8.370 nan 0.000 0.456 67 W N 1.234 122.602 121.300 0.113 0.000 2.363 67 W HA 0.007 4.667 4.660 -0.000 0.000 0.296 67 W C 2.498 179.142 176.519 0.209 0.000 1.212 67 W CA 0.428 57.850 57.345 0.128 0.000 1.260 67 W CB -1.289 28.233 29.460 0.102 0.000 1.131 67 W HN -0.045 nan 8.180 nan 0.000 0.530 68 S N 0.220 116.183 115.700 0.438 0.000 2.343 68 S HA -0.273 4.197 4.470 -0.000 0.000 0.219 68 S C 1.772 176.783 174.600 0.686 0.000 1.033 68 S CA 1.860 60.364 58.200 0.507 0.000 1.014 68 S CB -0.755 62.611 63.200 0.276 0.000 0.915 68 S HN 0.230 nan 8.310 nan 0.000 0.435 69 Q N 1.474 121.566 119.800 0.487 0.000 2.082 69 Q HA -0.260 4.079 4.340 -0.000 0.000 0.211 69 Q C 2.067 178.277 176.000 0.351 0.000 1.002 69 Q CA 2.142 58.152 55.803 0.345 0.000 0.868 69 Q CB -0.531 28.333 28.738 0.209 0.000 0.931 69 Q HN 0.589 nan 8.270 nan 0.000 0.414 70 Q N -1.030 118.982 119.800 0.354 0.000 2.030 70 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 70 Q C 2.186 178.464 176.000 0.462 0.000 0.986 70 Q CA 2.230 58.254 55.803 0.367 0.000 0.843 70 Q CB -0.233 28.708 28.738 0.338 0.000 0.904 70 Q HN 0.482 nan 8.270 nan 0.000 0.420 71 T N 0.592 115.443 114.554 0.495 0.000 2.708 71 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 71 T C 1.364 176.277 174.700 0.355 0.000 1.037 71 T CA 1.286 63.674 62.100 0.480 0.000 1.146 71 T CB -0.507 68.634 68.868 0.455 0.000 0.865 71 T HN 0.225 nan 8.240 nan 0.000 0.435 72 F N 2.493 122.548 119.950 0.174 0.000 2.025 72 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 72 F C 2.197 177.921 175.800 -0.125 0.000 1.132 72 F CA 1.872 59.709 58.000 -0.272 0.000 1.191 72 F CB -0.345 38.235 39.000 -0.701 0.000 0.963 72 F HN 0.095 nan 8.300 nan 0.000 0.481 73 D N -0.868 119.685 120.400 0.255 0.000 2.133 73 D HA -0.276 4.364 4.640 -0.000 0.000 0.195 73 D C 1.978 178.332 176.300 0.091 0.000 0.997 73 D CA 1.766 55.870 54.000 0.173 0.000 0.840 73 D CB -1.039 39.885 40.800 0.205 0.000 0.947 73 D HN 0.416 nan 8.370 nan 0.000 0.452 74 Y N 1.699 122.017 120.300 0.031 0.000 2.053 74 Y HA -0.235 4.315 4.550 0.000 0.000 0.277 74 Y C 2.335 178.163 175.900 -0.120 0.000 1.159 74 Y CA 1.450 59.524 58.100 -0.044 0.000 1.125 74 Y CB -0.717 37.597 38.460 -0.243 0.000 0.969 74 Y HN -0.080 nan 8.280 nan 0.000 0.492 75 L N -0.817 120.173 121.223 -0.389 0.000 2.017 75 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 75 L C 2.499 179.092 176.870 -0.462 0.000 1.073 75 L CA 1.307 55.817 54.840 -0.550 0.000 0.745 75 L CB -0.869 40.915 42.059 -0.459 0.000 0.894 75 L HN 0.350 nan 8.230 nan 0.000 0.432 76 L N 0.384 121.308 121.223 -0.499 0.000 2.012 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 76 L C 2.707 179.433 176.870 -0.241 0.000 1.073 76 L CA 2.247 56.841 54.840 -0.410 0.000 0.748 76 L CB -0.725 41.100 42.059 -0.390 0.000 0.891 76 L HN 0.377 nan 8.230 nan 0.000 0.431 77 S N -2.579 113.005 115.700 -0.194 0.000 2.584 77 S HA -0.155 4.315 4.470 -0.000 0.000 0.240 77 S C 1.161 175.517 174.600 -0.407 0.000 0.975 77 S CA 1.267 59.332 58.200 -0.225 0.000 0.949 77 S CB -0.788 62.316 63.200 -0.160 0.000 0.761 77 S HN 0.755 nan 8.310 nan 0.000 0.536 78 H N -1.678 117.212 119.070 -0.300 0.000 3.398 78 H HA 0.367 4.923 4.556 0.000 0.000 0.260 78 H C 1.542 176.736 175.328 -0.223 0.000 1.189 78 H CA 0.243 56.114 56.048 -0.294 0.000 1.145 78 H CB 0.527 29.994 29.762 -0.490 0.000 1.599 78 H HN 0.230 nan 8.280 nan 0.000 0.615 79 V N 0.535 120.394 119.914 -0.092 0.000 2.380 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 79 V C 1.362 177.519 176.094 0.105 0.000 1.063 79 V CA 2.243 64.531 62.300 -0.021 0.000 1.055 79 V CB -0.140 31.678 31.823 -0.007 0.000 0.657 79 V HN 0.525 nan 8.190 nan 0.000 0.455 80 H N -0.669 118.338 119.070 -0.105 0.000 2.551 80 H HA 0.385 4.941 4.556 -0.000 0.000 0.271 80 H C 1.354 176.637 175.328 -0.075 0.000 0.984 80 H CA 0.076 56.078 56.048 -0.078 0.000 1.164 80 H CB -0.006 29.715 29.762 -0.068 0.000 1.437 80 H HN 0.361 nan 8.280 nan 0.000 0.550 81 S N 2.016 117.719 115.700 0.006 0.000 2.566 81 S HA -0.010 4.460 4.470 -0.000 0.000 0.280 81 S C -1.069 173.517 174.600 -0.022 0.000 1.343 81 S CA -0.810 57.383 58.200 -0.012 0.000 1.036 81 S CB 0.877 64.087 63.200 0.017 0.000 0.866 81 S HN 0.336 nan 8.310 nan 0.000 0.526 82 P HA -0.054 nan 4.420 nan 0.000 0.226 82 P C 0.423 177.714 177.300 -0.015 0.000 1.153 82 P CA 0.729 63.821 63.100 -0.013 0.000 0.777 82 P CB -0.105 31.599 31.700 0.006 0.000 0.794 83 N N -0.143 118.548 118.700 -0.015 0.000 2.322 83 N HA 0.091 4.831 4.740 -0.000 0.000 0.194 83 N C 1.437 176.863 175.510 -0.139 0.000 1.126 83 N CA 0.332 53.361 53.050 -0.035 0.000 0.845 83 N CB -0.892 37.611 38.487 0.027 0.000 0.976 83 N HN -0.045 nan 8.380 nan 0.000 0.475 84 A N 1.218 123.965 122.820 -0.123 0.000 1.948 84 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 84 A C 2.120 179.631 177.584 -0.121 0.000 1.177 84 A CA 1.610 53.559 52.037 -0.147 0.000 0.636 84 A CB -0.638 18.300 19.000 -0.103 0.000 0.815 84 A HN 0.497 nan 8.150 nan 0.000 0.449 85 E N -0.170 119.981 120.200 -0.082 0.000 2.072 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 85 E C 1.560 178.139 176.600 -0.035 0.000 0.985 85 E CA 1.186 57.555 56.400 -0.051 0.000 0.801 85 E CB -0.175 29.497 29.700 -0.046 0.000 0.750 85 E HN 0.593 nan 8.360 nan 0.000 0.452 86 N N 0.706 119.386 118.700 -0.035 0.000 2.223 86 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 86 N C 1.809 177.296 175.510 -0.039 0.000 1.016 86 N CA 0.732 53.793 53.050 0.019 0.000 0.863 86 N CB -0.279 38.287 38.487 0.131 0.000 0.983 86 N HN 0.160 nan 8.380 nan 0.000 0.429 87 L N -0.028 121.056 121.223 -0.232 0.000 2.291 87 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 87 L C 1.250 178.096 176.870 -0.041 0.000 1.120 87 L CA 0.919 55.606 54.840 -0.256 0.000 0.799 87 L CB -0.553 41.217 42.059 -0.481 0.000 0.925 87 L HN 0.335 nan 8.230 nan 0.000 0.446 88 G N -0.050 108.738 108.800 -0.020 0.000 2.198 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 88 G C 0.109 175.062 174.900 0.088 0.000 1.042 88 G CA 0.247 45.385 45.100 0.063 0.000 0.791 88 G HN 0.231 nan 8.290 nan 0.000 0.502 89 L N 0.072 121.301 121.223 0.010 0.000 2.322 89 L HA 0.913 5.253 4.340 -0.000 0.000 0.279 89 L C 0.278 177.215 176.870 0.111 0.000 1.036 89 L CA -1.039 53.760 54.840 -0.069 0.000 0.807 89 L CB 1.120 43.057 42.059 -0.203 0.000 1.226 89 L HN 0.512 nan 8.230 nan 0.000 0.433 90 F N 2.455 122.330 119.950 -0.126 0.000 2.799 90 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 90 F C -2.046 173.715 175.800 -0.066 0.000 1.155 90 F CA -1.182 56.763 58.000 -0.091 0.000 0.916 90 F CB 0.723 39.679 39.000 -0.073 0.000 1.294 90 F HN 0.152 nan 8.300 nan 0.000 0.447 91 L N 2.788 124.079 121.223 0.115 0.000 2.399 91 L HA 0.696 5.036 4.340 -0.000 0.000 0.266 91 L C -0.570 176.377 176.870 0.128 0.000 1.114 91 L CA -0.970 53.894 54.840 0.039 0.000 0.804 91 L CB 1.703 43.816 42.059 0.090 0.000 1.146 91 L HN 0.788 nan 8.230 nan 0.000 0.451 92 I N 0.810 121.423 120.570 0.073 0.000 2.743 92 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 92 I C -0.762 175.446 176.117 0.151 0.000 1.343 92 I CA 0.084 61.468 61.300 0.141 0.000 1.038 92 I CB 2.141 40.259 38.000 0.196 0.000 1.311 92 I HN 0.539 nan 8.210 nan 0.000 0.426 93 S N 3.703 119.375 115.700 -0.046 0.000 2.747 93 S HA 1.040 5.510 4.470 -0.000 0.000 0.300 93 S C -0.095 173.889 174.600 -1.027 0.000 1.121 93 S CA -0.088 57.891 58.200 -0.368 0.000 0.995 93 S CB 1.808 64.840 63.200 -0.279 0.000 1.113 93 S HN 1.067 nan 8.310 nan 0.000 0.547 94 G N -0.260 107.378 108.800 -1.936 0.000 2.317 94 G HA2 0.439 4.399 3.960 -0.000 0.000 0.293 94 G HA3 0.439 4.399 3.960 -0.000 0.000 0.293 94 G C -2.511 171.267 174.900 -1.868 0.000 1.287 94 G CA -0.781 42.966 45.100 -2.256 0.000 0.850 94 G HN 0.471 nan 8.290 nan 0.000 0.515 95 Y N 0.520 120.328 120.300 -0.820 0.000 2.377 95 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 95 Y C 0.348 176.232 175.900 -0.027 0.000 1.011 95 Y CA -1.067 56.878 58.100 -0.259 0.000 1.093 95 Y CB 2.023 40.369 38.460 -0.191 0.000 1.201 95 Y HN 0.269 nan 8.280 nan 0.000 0.455 96 N N 4.080 122.917 118.700 0.229 0.000 2.446 96 N HA 0.430 5.170 4.740 -0.000 0.000 0.265 96 N C -1.443 173.913 175.510 -0.257 0.000 0.975 96 N CA -0.395 52.697 53.050 0.071 0.000 0.928 96 N CB 1.636 40.304 38.487 0.302 0.000 1.160 96 N HN 0.546 nan 8.380 nan 0.000 0.495 97 L N 2.962 123.873 121.223 -0.520 0.000 2.307 97 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 97 L C -0.561 175.945 176.870 -0.607 0.000 1.023 97 L CA -0.615 53.896 54.840 -0.548 0.000 0.810 97 L CB 0.704 42.214 42.059 -0.915 0.000 1.231 97 L HN 0.317 nan 8.230 nan 0.000 0.423 98 F N 0.210 120.169 119.950 0.015 0.000 2.654 98 F HA 0.445 4.972 4.527 -0.000 0.000 0.334 98 F C 1.080 176.870 175.800 -0.017 0.000 1.078 98 F CA -0.711 57.311 58.000 0.038 0.000 0.986 98 F CB 1.186 40.218 39.000 0.054 0.000 1.362 98 F HN 0.391 nan 8.300 nan 0.000 0.498 99 H N -0.899 118.400 119.070 0.382 0.000 2.750 99 H HA 0.307 4.863 4.556 -0.000 0.000 0.263 99 H C -0.508 174.904 175.328 0.139 0.000 0.964 99 H CA 0.530 56.681 56.048 0.172 0.000 1.205 99 H CB 0.858 30.650 29.762 0.051 0.000 1.454 99 H HN 0.391 nan 8.280 nan 0.000 0.503 100 E N 0.250 120.586 120.200 0.227 0.000 2.366 100 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 100 E C -0.603 175.872 176.600 -0.209 0.000 0.923 100 E CA -0.854 55.568 56.400 0.035 0.000 0.761 100 E CB 2.475 32.181 29.700 0.011 0.000 1.231 100 E HN 0.140 nan 8.360 nan 0.000 0.443 101 A N 2.189 124.707 122.820 -0.504 0.000 2.587 101 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 101 A C -0.094 177.100 177.584 -0.650 0.000 1.049 101 A CA 0.603 51.968 52.037 -1.120 0.000 0.754 101 A CB -0.149 18.390 19.000 -0.768 0.000 0.977 101 A HN 0.467 nan 8.150 nan 0.000 0.509 102 I N 2.775 122.951 120.570 -0.657 0.000 2.827 102 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 102 I C -2.168 173.868 176.117 -0.135 0.000 1.235 102 I CA -1.635 59.452 61.300 -0.355 0.000 1.021 102 I CB 2.519 40.216 38.000 -0.506 0.000 1.259 102 I HN 0.539 nan 8.210 nan 0.000 0.427 103 P HA 0.107 nan 4.420 nan 0.000 0.266 103 P C -1.026 176.266 177.300 -0.013 0.000 1.195 103 P CA -0.181 62.892 63.100 -0.046 0.000 0.768 103 P CB 0.315 31.965 31.700 -0.084 0.000 0.838 104 D N 3.041 123.367 120.400 -0.123 0.000 2.515 104 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 104 D C -1.716 174.191 176.300 -0.655 0.000 1.157 104 D CA -0.185 53.530 54.000 -0.476 0.000 0.871 104 D CB -0.526 39.988 40.800 -0.476 0.000 1.200 104 D HN 0.340 nan 8.370 nan 0.000 0.466 105 P HA 0.057 nan 4.420 nan 0.000 0.276 105 P C 0.450 177.181 177.300 -0.948 0.000 1.252 105 P CA -0.386 62.042 63.100 -1.120 0.000 0.802 105 P CB 0.826 31.252 31.700 -2.122 0.000 1.035 106 S N 0.429 115.771 115.700 -0.597 0.000 2.400 106 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 106 S C 1.497 175.916 174.600 -0.302 0.000 1.025 106 S CA 0.764 58.763 58.200 -0.335 0.000 0.993 106 S CB -1.145 61.990 63.200 -0.108 0.000 0.808 106 S HN 0.706 nan 8.310 nan 0.000 0.478 107 W N 3.189 124.346 121.300 -0.239 0.000 3.256 107 W HA 0.289 4.949 4.660 -0.000 0.000 0.269 107 W C 1.417 177.717 176.519 -0.365 0.000 1.310 107 W CA 0.130 57.362 57.345 -0.189 0.000 1.673 107 W CB -0.688 28.781 29.460 0.016 0.000 1.115 107 W HN 0.489 nan 8.180 nan 0.000 0.686 108 K N 1.496 121.380 120.400 -0.861 0.000 2.163 108 K HA -0.271 4.049 4.320 -0.000 0.000 0.210 108 K C 0.861 177.155 176.600 -0.511 0.000 1.048 108 K CA 2.344 57.946 56.287 -1.142 0.000 0.928 108 K CB -0.740 30.838 32.500 -1.537 0.000 0.716 108 K HN 0.032 nan 8.250 nan 0.000 0.459 109 D N 0.070 120.276 120.400 -0.324 0.000 2.349 109 D HA 0.040 4.679 4.640 -0.000 0.000 0.214 109 D C 0.848 177.051 176.300 -0.162 0.000 1.063 109 D CA 0.564 54.453 54.000 -0.185 0.000 0.847 109 D CB 0.618 41.329 40.800 -0.148 0.000 0.933 109 D HN 0.387 nan 8.370 nan 0.000 0.513 110 T N 0.390 114.830 114.554 -0.190 0.000 2.901 110 T HA -0.006 4.344 4.350 -0.000 0.000 0.252 110 T C 1.457 175.719 174.700 -0.731 0.000 1.035 110 T CA 0.246 62.133 62.100 -0.356 0.000 1.142 110 T CB 0.070 68.790 68.868 -0.247 0.000 0.869 110 T HN 0.052 nan 8.240 nan 0.000 0.442 111 V N 0.633 120.234 119.914 -0.522 0.000 3.319 111 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 111 V C 0.080 176.116 176.094 -0.098 0.000 1.094 111 V CA -1.255 60.779 62.300 -0.443 0.000 1.106 111 V CB -0.099 31.761 31.823 0.061 0.000 1.099 111 V HN 0.042 nan 8.190 nan 0.000 0.476 112 L N 2.590 123.877 121.223 0.106 0.000 2.326 112 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 112 L C 1.293 178.296 176.870 0.221 0.000 1.092 112 L CA 1.347 56.281 54.840 0.157 0.000 0.810 112 L CB 0.135 42.305 42.059 0.186 0.000 1.153 112 L HN 1.252 nan 8.230 nan 0.000 0.439 113 G N 2.871 111.777 108.800 0.176 0.000 2.305 113 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.287 113 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.287 113 G C 0.209 175.251 174.900 0.236 0.000 1.036 113 G CA 0.119 45.329 45.100 0.184 0.000 0.887 113 G HN 0.497 nan 8.290 nan 0.000 0.505 114 F N 1.130 121.143 119.950 0.104 0.000 2.602 114 F HA 0.523 5.050 4.527 -0.000 0.000 0.367 114 F C 1.097 176.933 175.800 0.059 0.000 1.126 114 F CA 0.753 58.802 58.000 0.082 0.000 1.321 114 F CB 0.516 39.460 39.000 -0.093 0.000 1.094 114 F HN 0.678 nan 8.300 nan 0.000 0.594 115 R N 2.635 122.649 120.500 -0.811 0.000 2.765 115 R HA 0.451 4.791 4.340 -0.000 0.000 0.277 115 R C -1.798 174.213 176.300 -0.482 0.000 1.028 115 R CA -1.451 54.384 56.100 -0.441 0.000 0.860 115 R CB 0.586 30.800 30.300 -0.143 0.000 1.270 115 R HN 0.338 nan 8.270 nan 0.000 0.484 116 K N 0.756 121.038 120.400 -0.197 0.000 2.107 116 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 116 K C -0.193 176.371 176.600 -0.061 0.000 1.012 116 K CA -0.480 55.757 56.287 -0.085 0.000 0.920 116 K CB 0.487 32.971 32.500 -0.026 0.000 1.033 116 K HN 0.401 nan 8.250 nan 0.000 0.478 117 L N 1.427 122.624 121.223 -0.043 0.000 2.439 117 L HA 0.199 4.539 4.340 -0.000 0.000 0.269 117 L C 0.513 177.373 176.870 -0.016 0.000 1.179 117 L CA -0.275 54.572 54.840 0.011 0.000 0.828 117 L CB 0.723 42.831 42.059 0.082 0.000 1.106 117 L HN 0.778 nan 8.230 nan 0.000 0.467 118 T N -1.203 113.345 114.554 -0.010 0.000 2.929 118 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 118 T C -1.922 172.784 174.700 0.010 0.000 1.014 118 T CA -2.005 60.089 62.100 -0.010 0.000 1.051 118 T CB 1.732 70.579 68.868 -0.036 0.000 1.028 118 T HN 0.300 nan 8.240 nan 0.000 0.485 119 P HA -0.240 nan 4.420 nan 0.000 0.222 119 P C 1.559 178.866 177.300 0.012 0.000 1.159 119 P CA 1.557 64.670 63.100 0.023 0.000 0.920 119 P CB 0.045 31.755 31.700 0.016 0.000 0.793 120 R N -0.608 119.887 120.500 -0.007 0.000 2.096 120 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 120 R C 2.346 178.621 176.300 -0.042 0.000 1.127 120 R CA 1.423 57.507 56.100 -0.027 0.000 0.968 120 R CB -0.573 29.706 30.300 -0.034 0.000 0.861 120 R HN 0.383 nan 8.270 nan 0.000 0.440 121 E N 0.749 120.942 120.200 -0.013 0.000 2.031 121 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 121 E C 1.881 178.482 176.600 0.002 0.000 0.994 121 E CA 1.131 57.538 56.400 0.012 0.000 0.800 121 E CB -0.133 29.655 29.700 0.147 0.000 0.752 121 E HN 0.268 nan 8.360 nan 0.000 0.447 122 L N 1.366 122.634 121.223 0.074 0.000 2.349 122 L HA -0.196 4.144 4.340 -0.000 0.000 0.220 122 L C 1.647 178.549 176.870 0.054 0.000 1.130 122 L CA 0.643 55.557 54.840 0.123 0.000 0.791 122 L CB -0.424 41.709 42.059 0.123 0.000 0.918 122 L HN 0.141 nan 8.230 nan 0.000 0.444 123 D N 0.079 120.460 120.400 -0.032 0.000 2.234 123 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 123 D C 2.218 178.424 176.300 -0.156 0.000 0.962 123 D CA 1.043 55.006 54.000 -0.062 0.000 0.855 123 D CB 0.090 40.854 40.800 -0.061 0.000 0.951 123 D HN 0.451 nan 8.370 nan 0.000 0.500 124 M N -0.268 119.125 119.600 -0.344 0.000 2.557 124 M HA -0.039 4.441 4.480 -0.000 0.000 0.259 124 M C -0.088 175.728 176.300 -0.807 0.000 1.086 124 M CA 0.829 55.737 55.300 -0.653 0.000 1.096 124 M CB 0.113 32.100 32.600 -1.021 0.000 1.424 124 M HN -0.138 nan 8.290 nan 0.000 0.488 125 F N -0.082 119.838 119.950 -0.050 0.000 2.564 125 F HA 0.343 4.870 4.527 -0.000 0.000 0.361 125 F C -1.786 174.064 175.800 0.085 0.000 1.161 125 F CA -2.870 55.135 58.000 0.007 0.000 1.198 125 F CB -0.168 38.814 39.000 -0.030 0.000 1.424 125 F HN -0.166 nan 8.300 nan 0.000 0.517 126 P HA -0.218 nan 4.420 nan 0.000 0.216 126 P C 0.848 178.233 177.300 0.141 0.000 1.157 126 P CA 1.642 64.817 63.100 0.126 0.000 0.880 126 P CB 0.400 32.146 31.700 0.077 0.000 0.791 127 D N -2.263 118.238 120.400 0.168 0.000 2.392 127 D HA -0.053 4.587 4.640 -0.000 0.000 0.228 127 D C 0.395 176.581 176.300 -0.190 0.000 1.003 127 D CA 0.929 54.934 54.000 0.009 0.000 0.917 127 D CB -0.394 40.395 40.800 -0.018 0.000 0.890 127 D HN 0.307 nan 8.370 nan 0.000 0.532 128 Y N -1.790 118.583 120.300 0.122 0.000 2.602 128 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 128 Y C 1.357 177.322 175.900 0.109 0.000 1.029 128 Y CA -0.906 57.218 58.100 0.040 0.000 1.080 128 Y CB 2.474 40.874 38.460 -0.099 0.000 1.284 128 Y HN -0.215 nan 8.280 nan 0.000 0.485 129 G N -0.669 108.288 108.800 0.261 0.000 3.102 129 G HA2 0.098 4.058 3.960 -0.000 0.000 0.204 129 G HA3 0.098 4.058 3.960 -0.000 0.000 0.204 129 G C -1.290 173.789 174.900 0.299 0.000 1.155 129 G CA 0.218 45.460 45.100 0.237 0.000 0.931 129 G HN 0.478 nan 8.290 nan 0.000 0.691 130 Y N -0.076 120.332 120.300 0.180 0.000 2.625 130 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 130 Y C -0.138 175.901 175.900 0.233 0.000 1.123 130 Y CA -0.079 58.123 58.100 0.171 0.000 1.046 130 Y CB 1.933 40.465 38.460 0.120 0.000 1.299 130 Y HN 0.432 nan 8.280 nan 0.000 0.464 131 G N 0.989 109.459 108.800 -0.550 0.000 2.322 131 G HA2 0.331 4.291 3.960 -0.000 0.000 0.295 131 G HA3 0.331 4.291 3.960 -0.000 0.000 0.295 131 G C -2.293 172.547 174.900 -0.099 0.000 1.369 131 G CA -0.984 44.018 45.100 -0.165 0.000 0.821 131 G HN 0.543 nan 8.290 nan 0.000 0.536 132 W N -1.036 120.366 121.300 0.171 0.000 2.758 132 W HA 0.867 5.527 4.660 -0.000 0.000 0.355 132 W C -0.795 175.806 176.519 0.137 0.000 1.223 132 W CA -1.655 55.726 57.345 0.059 0.000 1.182 132 W CB 1.162 30.745 29.460 0.205 0.000 1.464 132 W HN 0.488 nan 8.180 nan 0.000 0.630 133 F N 1.672 121.685 119.950 0.104 0.000 2.628 133 F HA 0.455 4.982 4.527 0.000 0.000 0.309 133 F C -0.538 175.314 175.800 0.087 0.000 1.108 133 F CA -0.395 57.579 58.000 -0.043 0.000 0.971 133 F CB 1.288 40.169 39.000 -0.198 0.000 1.279 133 F HN 0.422 nan 8.300 nan 0.000 0.441 134 H N 1.057 120.036 119.070 -0.152 0.000 3.005 134 H HA 0.284 4.840 4.556 -0.000 0.000 0.311 134 H C -1.951 173.407 175.328 0.050 0.000 1.366 134 H CA -0.971 55.157 56.048 0.132 0.000 1.210 134 H CB 0.944 30.938 29.762 0.387 0.000 1.894 134 H HN 0.452 nan 8.280 nan 0.000 0.520 135 T N 1.629 116.313 114.554 0.217 0.000 2.845 135 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 135 T C 0.278 175.189 174.700 0.351 0.000 0.980 135 T CA -0.091 62.118 62.100 0.182 0.000 1.071 135 T CB 1.453 70.428 68.868 0.179 0.000 0.941 135 T HN 0.587 nan 8.240 nan 0.000 0.487 136 S N 1.758 117.647 115.700 0.315 0.000 2.971 136 S HA 0.854 5.324 4.470 -0.000 0.000 0.320 136 S C -1.441 173.239 174.600 0.134 0.000 1.111 136 S CA -0.783 57.636 58.200 0.364 0.000 0.870 136 S CB 0.597 64.002 63.200 0.342 0.000 1.331 136 S HN 0.544 nan 8.310 nan 0.000 0.635 137 L N 1.262 122.496 121.223 0.018 0.000 2.354 137 L HA 0.681 5.021 4.340 -0.000 0.000 0.264 137 L C -1.064 175.641 176.870 -0.274 0.000 1.008 137 L CA -0.629 54.068 54.840 -0.238 0.000 0.819 137 L CB 1.843 43.640 42.059 -0.436 0.000 1.339 137 L HN 0.520 nan 8.230 nan 0.000 0.420 138 I N 2.434 122.671 120.570 -0.554 0.000 2.465 138 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 138 I C -1.323 174.527 176.117 -0.445 0.000 1.014 138 I CA -0.644 60.328 61.300 -0.546 0.000 1.093 138 I CB 2.431 39.914 38.000 -0.861 0.000 1.267 138 I HN 0.287 nan 8.210 nan 0.000 0.431 139 L N 6.948 128.010 121.223 -0.268 0.000 2.324 139 L HA 0.391 4.731 4.340 -0.000 0.000 0.274 139 L C -0.236 176.550 176.870 -0.141 0.000 1.012 139 L CA -0.181 54.507 54.840 -0.255 0.000 0.859 139 L CB 0.915 42.734 42.059 -0.400 0.000 1.224 139 L HN 0.466 nan 8.230 nan 0.000 0.429 140 E N 2.781 122.965 120.200 -0.028 0.000 2.366 140 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 140 E C 1.069 177.709 176.600 0.066 0.000 1.015 140 E CA 0.511 56.935 56.400 0.040 0.000 0.906 140 E CB 0.978 30.741 29.700 0.103 0.000 0.979 140 E HN 0.842 nan 8.360 nan 0.000 0.443 141 G N 4.071 112.907 108.800 0.060 0.000 2.553 141 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 141 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 141 G C 1.431 176.411 174.900 0.133 0.000 1.195 141 G CA 1.121 46.280 45.100 0.098 0.000 0.779 141 G HN 0.411 nan 8.290 nan 0.000 0.577 142 K N 0.615 121.076 120.400 0.101 0.000 2.013 142 K HA -0.195 4.125 4.320 -0.000 0.000 0.225 142 K C 2.405 179.077 176.600 0.120 0.000 1.056 142 K CA 2.247 58.592 56.287 0.097 0.000 0.971 142 K CB -0.640 31.905 32.500 0.075 0.000 0.731 142 K HN 0.371 nan 8.250 nan 0.000 0.450 143 N N -1.487 117.290 118.700 0.128 0.000 2.223 143 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 143 N C 1.526 177.170 175.510 0.223 0.000 1.016 143 N CA 1.070 54.207 53.050 0.145 0.000 0.863 143 N CB -0.223 38.332 38.487 0.114 0.000 0.983 143 N HN 0.220 nan 8.380 nan 0.000 0.429 144 Y N 0.976 121.321 120.300 0.075 0.000 2.133 144 Y HA -0.081 4.469 4.550 -0.000 0.000 0.287 144 Y C 1.836 177.845 175.900 0.182 0.000 1.134 144 Y CA 1.026 59.188 58.100 0.102 0.000 1.133 144 Y CB -0.575 37.889 38.460 0.007 0.000 0.987 144 Y HN -0.047 nan 8.280 nan 0.000 0.502 145 L N 0.457 121.759 121.223 0.130 0.000 2.013 145 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 145 L C 2.547 179.458 176.870 0.068 0.000 1.073 145 L CA 2.177 57.058 54.840 0.068 0.000 0.753 145 L CB -1.505 40.624 42.059 0.116 0.000 0.890 145 L HN 0.341 nan 8.230 nan 0.000 0.432 146 Q N -1.830 118.027 119.800 0.095 0.000 2.084 146 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 146 Q C 2.179 178.216 176.000 0.061 0.000 0.978 146 Q CA 2.009 57.851 55.803 0.065 0.000 0.844 146 Q CB -0.534 28.249 28.738 0.075 0.000 0.898 146 Q HN 0.514 nan 8.270 nan 0.000 0.426 147 W N 0.087 121.344 121.300 -0.071 0.000 2.358 147 W HA -0.133 4.527 4.660 0.000 0.000 0.303 147 W C 1.421 177.856 176.519 -0.140 0.000 1.208 147 W CA 1.468 58.758 57.345 -0.091 0.000 1.274 147 W CB -0.219 29.206 29.460 -0.058 0.000 1.138 147 W HN 0.191 nan 8.180 nan 0.000 0.515 148 L N -0.132 121.058 121.223 -0.056 0.000 2.042 148 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 148 L C 2.436 179.182 176.870 -0.206 0.000 1.076 148 L CA 1.966 56.680 54.840 -0.210 0.000 0.749 148 L CB -1.375 40.597 42.059 -0.144 0.000 0.893 148 L HN -0.050 nan 8.230 nan 0.000 0.432 149 T N -0.817 113.661 114.554 -0.126 0.000 2.684 149 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 149 T C 1.721 176.208 174.700 -0.355 0.000 1.036 149 T CA 1.595 63.573 62.100 -0.202 0.000 1.148 149 T CB -0.217 68.536 68.868 -0.191 0.000 0.863 149 T HN 0.407 nan 8.240 nan 0.000 0.436 150 E N 0.530 120.525 120.200 -0.341 0.000 2.051 150 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 150 E C 2.603 178.956 176.600 -0.411 0.000 0.991 150 E CA 0.883 57.070 56.400 -0.355 0.000 0.799 150 E CB -0.086 29.427 29.700 -0.311 0.000 0.748 150 E HN 0.140 nan 8.360 nan 0.000 0.449 151 R N 0.491 120.644 120.500 -0.577 0.000 2.097 151 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 151 R C 2.186 178.263 176.300 -0.371 0.000 1.135 151 R CA 1.004 56.775 56.100 -0.549 0.000 0.934 151 R CB -0.868 28.962 30.300 -0.784 0.000 0.846 151 R HN 0.105 nan 8.270 nan 0.000 0.431 152 L N 0.164 121.208 121.223 -0.299 0.000 2.081 152 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 152 L C 2.029 178.776 176.870 -0.204 0.000 1.080 152 L CA 1.947 56.681 54.840 -0.177 0.000 0.754 152 L CB -1.165 40.948 42.059 0.089 0.000 0.893 152 L HN 0.276 nan 8.230 nan 0.000 0.433 153 T N -0.533 113.844 114.554 -0.296 0.000 2.639 153 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 153 T C 1.632 176.212 174.700 -0.200 0.000 1.053 153 T CA 1.306 63.232 62.100 -0.289 0.000 1.158 153 T CB -0.180 68.469 68.868 -0.365 0.000 0.863 153 T HN 0.577 nan 8.240 nan 0.000 0.413 154 E N 1.430 121.511 120.200 -0.199 0.000 2.339 154 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 154 E C 1.810 178.328 176.600 -0.137 0.000 1.015 154 E CA 1.078 57.390 56.400 -0.147 0.000 0.841 154 E CB -0.293 29.323 29.700 -0.140 0.000 0.754 154 E HN 0.400 nan 8.360 nan 0.000 0.508 155 R N -0.211 120.164 120.500 -0.207 0.000 2.310 155 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 155 R C 1.350 177.561 176.300 -0.147 0.000 0.933 155 R CA 0.491 56.415 56.100 -0.293 0.000 1.054 155 R CB 0.427 30.324 30.300 -0.671 0.000 0.985 155 R HN 0.456 nan 8.270 nan 0.000 0.489 156 G N 0.520 109.276 108.800 -0.074 0.000 2.268 156 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 156 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 156 G C 0.298 175.226 174.900 0.047 0.000 1.010 156 G CA 0.004 45.109 45.100 0.008 0.000 0.618 156 G HN 0.140 nan 8.290 nan 0.000 0.516 157 V N 2.739 122.682 119.914 0.049 0.000 2.539 157 V HA 0.127 4.247 4.120 -0.000 0.000 0.294 157 V C 1.073 177.316 176.094 0.249 0.000 0.994 157 V CA 0.924 63.319 62.300 0.159 0.000 1.169 157 V CB 0.495 32.430 31.823 0.188 0.000 0.898 157 V HN 0.394 nan 8.190 nan 0.000 0.471 158 K N 4.918 125.466 120.400 0.247 0.000 2.174 158 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 158 K C -0.617 176.157 176.600 0.290 0.000 1.015 158 K CA -0.283 56.103 56.287 0.164 0.000 0.933 158 K CB 1.093 33.639 32.500 0.077 0.000 1.025 158 K HN 0.500 nan 8.250 nan 0.000 0.463 159 F N 2.741 122.468 119.950 -0.372 0.000 2.436 159 F HA 0.409 4.936 4.527 -0.000 0.000 0.340 159 F C -0.331 175.158 175.800 -0.518 0.000 1.113 159 F CA -1.056 56.810 58.000 -0.223 0.000 1.022 159 F CB 0.991 39.850 39.000 -0.236 0.000 1.128 159 F HN 0.317 nan 8.300 nan 0.000 0.466 160 F N 1.843 121.982 119.950 0.315 0.000 2.547 160 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 160 F C -0.200 175.753 175.800 0.256 0.000 1.121 160 F CA -0.946 57.145 58.000 0.152 0.000 0.911 160 F CB 1.691 40.636 39.000 -0.092 0.000 1.179 160 F HN 0.297 nan 8.300 nan 0.000 0.443 161 Q N 5.827 125.862 119.800 0.392 0.000 2.406 161 Q HA 0.417 4.757 4.340 -0.000 0.000 0.242 161 Q C -0.829 175.242 176.000 0.118 0.000 1.036 161 Q CA -0.280 55.760 55.803 0.395 0.000 0.904 161 Q CB 0.786 29.759 28.738 0.392 0.000 1.244 161 Q HN 0.992 nan 8.270 nan 0.000 0.478 162 R N 1.622 122.125 120.500 0.006 0.000 2.692 162 R HA 0.508 4.848 4.340 -0.000 0.000 0.269 162 R C -1.628 174.616 176.300 -0.093 0.000 1.030 162 R CA -1.033 55.015 56.100 -0.087 0.000 0.882 162 R CB 1.273 31.444 30.300 -0.215 0.000 1.250 162 R HN 0.200 nan 8.270 nan 0.000 0.465 163 K N 1.950 122.295 120.400 -0.092 0.000 2.265 163 K HA 0.346 4.666 4.320 -0.000 0.000 0.267 163 K C -1.031 175.525 176.600 -0.072 0.000 0.994 163 K CA -0.724 55.506 56.287 -0.095 0.000 0.860 163 K CB 1.872 34.309 32.500 -0.105 0.000 1.099 163 K HN 0.443 nan 8.250 nan 0.000 0.448 164 V N 4.831 124.712 119.914 -0.054 0.000 2.498 164 V HA 0.065 4.185 4.120 -0.000 0.000 0.279 164 V C 0.830 176.871 176.094 -0.089 0.000 1.048 164 V CA -0.251 62.026 62.300 -0.037 0.000 0.967 164 V CB 1.393 33.215 31.823 -0.002 0.000 0.988 164 V HN 0.879 nan 8.190 nan 0.000 0.473 165 E N 2.411 122.563 120.200 -0.081 0.000 2.190 165 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 165 E C 0.689 177.205 176.600 -0.140 0.000 0.978 165 E CA 0.690 57.031 56.400 -0.098 0.000 0.839 165 E CB 0.390 30.049 29.700 -0.069 0.000 0.787 165 E HN 0.788 nan 8.360 nan 0.000 0.473 166 S N -1.144 114.473 115.700 -0.139 0.000 2.570 166 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 166 S C 0.224 174.740 174.600 -0.141 0.000 1.149 166 S CA -0.748 57.345 58.200 -0.179 0.000 0.837 166 S CB 0.281 63.442 63.200 -0.064 0.000 1.124 166 S HN -0.132 nan 8.310 nan 0.000 0.465 167 F N 1.889 121.854 119.950 0.027 0.000 2.171 167 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 167 F C 2.570 178.375 175.800 0.010 0.000 1.090 167 F CA 1.527 59.538 58.000 0.019 0.000 1.293 167 F CB -0.650 38.366 39.000 0.026 0.000 1.013 167 F HN 0.640 nan 8.300 nan 0.000 0.486 168 E N 0.659 120.965 120.200 0.178 0.000 2.038 168 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 168 E C 2.034 178.675 176.600 0.067 0.000 1.000 168 E CA 1.377 57.838 56.400 0.102 0.000 0.803 168 E CB -1.167 28.575 29.700 0.070 0.000 0.750 168 E HN 0.578 nan 8.360 nan 0.000 0.448 169 E N 0.997 121.225 120.200 0.048 0.000 2.113 169 E HA -0.231 4.119 4.350 -0.000 0.000 0.210 169 E C 2.127 178.760 176.600 0.055 0.000 1.040 169 E CA 2.257 58.679 56.400 0.037 0.000 0.847 169 E CB 0.093 29.805 29.700 0.020 0.000 0.755 169 E HN 0.141 nan 8.360 nan 0.000 0.459 170 V N 0.879 120.839 119.914 0.076 0.000 2.346 170 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 170 V C 2.517 178.633 176.094 0.037 0.000 1.037 170 V CA 1.568 63.909 62.300 0.068 0.000 1.029 170 V CB -0.831 31.029 31.823 0.061 0.000 0.663 170 V HN 0.470 nan 8.190 nan 0.000 0.454 171 A N 0.294 123.145 122.820 0.052 0.000 1.892 171 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 171 A C 2.394 179.990 177.584 0.021 0.000 1.188 171 A CA 2.343 54.398 52.037 0.030 0.000 0.631 171 A CB -0.691 18.333 19.000 0.041 0.000 0.822 171 A HN 0.467 nan 8.150 nan 0.000 0.447 172 R N 0.293 120.811 120.500 0.029 0.000 2.159 172 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 172 R C 1.546 177.855 176.300 0.014 0.000 1.131 172 R CA 1.807 57.919 56.100 0.020 0.000 0.982 172 R CB -0.154 30.159 30.300 0.022 0.000 0.868 172 R HN 0.849 nan 8.270 nan 0.000 0.453 173 E N -2.634 117.576 120.200 0.017 0.000 2.498 173 E HA 0.192 4.541 4.350 -0.000 0.000 0.203 173 E C 0.785 177.388 176.600 0.004 0.000 1.013 173 E CA 0.361 56.769 56.400 0.012 0.000 0.927 173 E CB 1.175 30.887 29.700 0.020 0.000 1.012 173 E HN 0.309 nan 8.360 nan 0.000 0.482 174 G N 0.373 109.172 108.800 -0.001 0.000 2.935 174 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.213 174 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.213 174 G C 0.325 175.217 174.900 -0.014 0.000 0.984 174 G CA -0.378 44.718 45.100 -0.006 0.000 0.790 174 G HN 0.500 nan 8.290 nan 0.000 0.538 175 A N 0.976 123.781 122.820 -0.025 0.000 2.492 175 A HA 0.508 4.828 4.320 -0.000 0.000 0.254 175 A C 1.150 178.720 177.584 -0.024 0.000 1.091 175 A CA 0.911 52.926 52.037 -0.036 0.000 0.768 175 A CB 0.280 19.242 19.000 -0.063 0.000 1.028 175 A HN 0.175 nan 8.150 nan 0.000 0.498 176 D N 1.210 121.600 120.400 -0.016 0.000 2.183 176 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 176 D C 0.150 176.436 176.300 -0.024 0.000 0.962 176 D CA 1.306 55.294 54.000 -0.019 0.000 0.849 176 D CB 0.102 40.895 40.800 -0.013 0.000 0.978 176 D HN 0.254 nan 8.370 nan 0.000 0.488 177 V N 1.370 121.282 119.914 -0.003 0.000 2.638 177 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 177 V C -0.495 175.581 176.094 -0.030 0.000 1.052 177 V CA -0.673 61.629 62.300 0.003 0.000 0.885 177 V CB 2.717 34.615 31.823 0.124 0.000 0.999 177 V HN -0.086 nan 8.190 nan 0.000 0.424 178 I N 4.944 125.470 120.570 -0.075 0.000 2.382 178 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 178 I C -0.487 175.567 176.117 -0.105 0.000 1.002 178 I CA -0.792 60.455 61.300 -0.087 0.000 1.135 178 I CB 1.940 39.890 38.000 -0.084 0.000 1.288 178 I HN 0.283 nan 8.210 nan 0.000 0.448 179 V N 5.232 125.105 119.914 -0.069 0.000 2.368 179 V HA 0.178 4.298 4.120 -0.000 0.000 0.266 179 V C 0.229 176.330 176.094 0.013 0.000 1.045 179 V CA -0.586 61.682 62.300 -0.053 0.000 0.899 179 V CB 1.017 32.802 31.823 -0.063 0.000 1.006 179 V HN 0.657 nan 8.190 nan 0.000 0.470 180 N N 4.215 122.945 118.700 0.051 0.000 2.602 180 N HA 0.213 4.953 4.740 -0.000 0.000 0.238 180 N C -0.359 175.325 175.510 0.290 0.000 1.084 180 N CA -0.298 52.888 53.050 0.227 0.000 0.952 180 N CB 0.316 39.014 38.487 0.351 0.000 1.244 180 N HN 0.687 nan 8.380 nan 0.000 0.512 181 C N 2.327 121.748 119.300 0.201 0.000 2.641 181 C HA 0.248 4.708 4.460 -0.000 0.000 0.294 181 C C 1.498 176.592 174.990 0.173 0.000 1.496 181 C CA -0.612 58.518 59.018 0.187 0.000 1.672 181 C CB -1.518 26.276 27.740 0.090 0.000 2.763 181 C HN 0.756 nan 8.230 nan 0.000 0.545 182 T N -2.090 112.584 114.554 0.200 0.000 3.163 182 T HA 0.419 4.769 4.350 -0.000 0.000 0.252 182 T C 1.327 176.172 174.700 0.241 0.000 1.056 182 T CA 0.647 62.852 62.100 0.175 0.000 0.947 182 T CB 0.105 69.045 68.868 0.121 0.000 1.016 182 T HN 0.909 nan 8.240 nan 0.000 0.554 183 G N 1.574 110.506 108.800 0.220 0.000 2.602 183 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.306 183 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.306 183 G C 0.968 175.891 174.900 0.039 0.000 1.301 183 G CA 0.264 45.477 45.100 0.188 0.000 0.974 183 G HN 0.680 nan 8.290 nan 0.000 0.547 184 V N 0.386 120.213 119.914 -0.144 0.000 2.828 184 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 184 V C 2.038 177.993 176.094 -0.232 0.000 1.101 184 V CA 2.672 64.768 62.300 -0.340 0.000 1.123 184 V CB -0.433 30.990 31.823 -0.666 0.000 0.704 184 V HN 0.577 nan 8.190 nan 0.000 0.493 185 W N -1.021 120.329 121.300 0.082 0.000 3.290 185 W HA 0.318 4.978 4.660 -0.000 0.000 0.287 185 W C 2.213 178.676 176.519 -0.093 0.000 1.288 185 W CA 0.311 57.673 57.345 0.029 0.000 1.725 185 W CB -0.607 28.862 29.460 0.015 0.000 1.103 185 W HN 0.416 nan 8.180 nan 0.000 0.670 186 A N 1.150 123.941 122.820 -0.047 0.000 1.948 186 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 186 A C 2.377 179.865 177.584 -0.161 0.000 1.177 186 A CA 2.257 54.145 52.037 -0.248 0.000 0.636 186 A CB -1.256 17.182 19.000 -0.936 0.000 0.815 186 A HN 0.278 nan 8.150 nan 0.000 0.449 187 G N -0.274 108.463 108.800 -0.105 0.000 2.505 187 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 187 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 187 G C 1.758 176.625 174.900 -0.055 0.000 1.145 187 G CA 1.728 46.799 45.100 -0.049 0.000 0.761 187 G HN 0.992 nan 8.290 nan 0.000 0.571 188 A N 0.243 123.026 122.820 -0.061 0.000 1.986 188 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 188 A C 2.341 179.847 177.584 -0.131 0.000 1.171 188 A CA 1.653 53.638 52.037 -0.087 0.000 0.640 188 A CB -0.291 18.667 19.000 -0.071 0.000 0.811 188 A HN 0.434 nan 8.150 nan 0.000 0.451 189 L N -2.453 118.659 121.223 -0.185 0.000 2.590 189 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 189 L C 0.927 177.677 176.870 -0.200 0.000 1.099 189 L CA 0.220 54.839 54.840 -0.367 0.000 0.872 189 L CB 0.299 41.877 42.059 -0.801 0.000 1.088 189 L HN 0.560 nan 8.230 nan 0.000 0.479 190 Q N 0.806 120.598 119.800 -0.013 0.000 2.597 190 Q HA 0.150 4.490 4.340 -0.000 0.000 0.227 190 Q C -0.874 175.171 176.000 0.075 0.000 0.803 190 Q CA -0.531 55.343 55.803 0.118 0.000 1.030 190 Q CB 1.199 30.144 28.738 0.346 0.000 1.559 190 Q HN 0.087 nan 8.270 nan 0.000 0.481 191 R N 2.218 122.746 120.500 0.048 0.000 2.466 191 R HA -0.110 4.230 4.340 -0.000 0.000 0.280 191 R C -0.759 175.578 176.300 0.061 0.000 0.926 191 R CA 1.370 57.494 56.100 0.040 0.000 1.127 191 R CB 0.254 30.575 30.300 0.035 0.000 0.871 191 R HN 0.575 nan 8.270 nan 0.000 0.421 192 D N 4.450 124.887 120.400 0.062 0.000 2.365 192 D HA 0.155 4.795 4.640 -0.000 0.000 0.235 192 D C -1.900 174.449 176.300 0.081 0.000 1.368 192 D CA -1.488 52.566 54.000 0.089 0.000 1.001 192 D CB 1.418 42.307 40.800 0.148 0.000 1.364 192 D HN 0.215 nan 8.370 nan 0.000 0.577 193 P HA 0.021 nan 4.420 nan 0.000 0.234 193 P C 1.124 178.465 177.300 0.069 0.000 1.167 193 P CA 0.290 63.427 63.100 0.062 0.000 0.763 193 P CB 0.510 32.240 31.700 0.050 0.000 0.835 194 L N -1.470 119.803 121.223 0.084 0.000 2.607 194 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 194 L C 0.827 177.761 176.870 0.106 0.000 1.123 194 L CA -0.297 54.595 54.840 0.087 0.000 0.890 194 L CB -0.006 42.103 42.059 0.083 0.000 1.103 194 L HN -0.051 nan 8.230 nan 0.000 0.468 195 L N 1.107 122.398 121.223 0.113 0.000 2.276 195 L HA 0.404 4.744 4.340 -0.000 0.000 0.286 195 L C -0.540 176.355 176.870 0.042 0.000 1.024 195 L CA 0.183 55.087 54.840 0.108 0.000 0.826 195 L CB 1.033 43.175 42.059 0.138 0.000 1.211 195 L HN 0.075 nan 8.230 nan 0.000 0.422 196 Q N 6.239 126.027 119.800 -0.020 0.000 2.387 196 Q HA 0.581 4.921 4.340 -0.000 0.000 0.273 196 Q C -2.498 173.305 176.000 -0.328 0.000 1.089 196 Q CA -2.012 53.708 55.803 -0.140 0.000 0.824 196 Q CB 2.151 30.828 28.738 -0.100 0.000 1.367 196 Q HN 0.430 nan 8.270 nan 0.000 0.443 197 P HA 0.074 nan 4.420 nan 0.000 0.282 197 P C -0.601 176.367 177.300 -0.553 0.000 1.262 197 P CA -0.090 62.525 63.100 -0.808 0.000 0.773 197 P CB 0.698 31.398 31.700 -1.666 0.000 0.879 198 G N 4.057 112.611 108.800 -0.411 0.000 2.922 198 G HA2 0.202 4.162 3.960 -0.000 0.000 0.335 198 G HA3 0.202 4.162 3.960 -0.000 0.000 0.335 198 G C 0.170 174.823 174.900 -0.411 0.000 1.016 198 G CA -0.586 44.108 45.100 -0.676 0.000 1.306 198 G HN 0.471 nan 8.290 nan 0.000 0.465 199 R N 1.734 122.047 120.500 -0.312 0.000 2.522 199 R HA 0.383 4.723 4.340 -0.000 0.000 0.284 199 R C 0.329 176.580 176.300 -0.082 0.000 1.032 199 R CA 0.393 56.455 56.100 -0.063 0.000 1.049 199 R CB 0.419 30.732 30.300 0.021 0.000 0.956 199 R HN 0.432 nan 8.270 nan 0.000 0.422 200 G N 2.290 111.051 108.800 -0.065 0.000 2.574 200 G HA2 0.341 4.301 3.960 -0.000 0.000 0.299 200 G HA3 0.341 4.301 3.960 -0.000 0.000 0.299 200 G C -1.762 173.119 174.900 -0.032 0.000 1.298 200 G CA -0.542 44.558 45.100 0.001 0.000 0.952 200 G HN 0.582 nan 8.290 nan 0.000 0.477 201 Q N -0.361 119.442 119.800 0.006 0.000 2.331 201 Q HA 0.617 4.957 4.340 -0.000 0.000 0.272 201 Q C -1.166 174.827 176.000 -0.012 0.000 1.062 201 Q CA -0.799 54.999 55.803 -0.009 0.000 0.806 201 Q CB 2.176 30.920 28.738 0.010 0.000 1.312 201 Q HN 0.706 nan 8.270 nan 0.000 0.431 202 I N -0.421 120.140 120.570 -0.015 0.000 3.002 202 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 202 I C -1.141 174.970 176.117 -0.011 0.000 1.087 202 I CA -1.045 60.237 61.300 -0.030 0.000 1.017 202 I CB 2.165 40.163 38.000 -0.004 0.000 1.226 202 I HN 0.683 nan 8.210 nan 0.000 0.443 203 M N 3.013 122.602 119.600 -0.019 0.000 2.321 203 M HA 0.528 5.008 4.480 -0.000 0.000 0.315 203 M C -1.256 175.059 176.300 0.025 0.000 1.052 203 M CA -0.618 54.693 55.300 0.018 0.000 0.936 203 M CB 1.456 34.073 32.600 0.028 0.000 1.639 203 M HN 0.505 nan 8.290 nan 0.000 0.433 204 K N 3.251 123.672 120.400 0.035 0.000 2.185 204 K HA 0.667 4.987 4.320 -0.000 0.000 0.269 204 K C -1.526 175.099 176.600 0.041 0.000 0.987 204 K CA -0.488 55.818 56.287 0.031 0.000 0.865 204 K CB 2.125 34.641 32.500 0.026 0.000 1.090 204 K HN 0.572 nan 8.250 nan 0.000 0.450 205 V N 1.637 121.570 119.914 0.032 0.000 2.971 205 V HA 0.129 4.249 4.120 -0.000 0.000 0.309 205 V C -1.425 174.664 176.094 -0.010 0.000 1.130 205 V CA -0.925 61.402 62.300 0.045 0.000 0.964 205 V CB 2.548 34.432 31.823 0.103 0.000 1.029 205 V HN 0.746 nan 8.190 nan 0.000 0.427 206 D N 4.240 124.640 120.400 0.000 0.000 2.393 206 D HA 0.631 5.271 4.640 -0.000 0.000 0.232 206 D C -0.060 176.144 176.300 -0.160 0.000 1.192 206 D CA 0.466 54.439 54.000 -0.045 0.000 0.882 206 D CB 1.042 41.850 40.800 0.014 0.000 1.038 206 D HN 0.832 nan 8.370 nan 0.000 0.499 207 A N 4.787 127.377 122.820 -0.384 0.000 3.307 207 A HA 0.360 4.679 4.320 -0.000 0.000 0.289 207 A C -2.173 174.805 177.584 -1.009 0.000 1.138 207 A CA -0.846 50.545 52.037 -1.076 0.000 0.860 207 A CB 0.866 19.210 19.000 -1.093 0.000 1.318 207 A HN 0.414 nan 8.150 nan 0.000 0.551 208 P HA -0.071 nan 4.420 nan 0.000 0.233 208 P C 1.115 178.352 177.300 -0.104 0.000 1.167 208 P CA 0.644 63.613 63.100 -0.218 0.000 0.770 208 P CB -0.285 31.388 31.700 -0.044 0.000 0.837 209 W N -1.353 119.969 121.300 0.037 0.000 2.721 209 W HA 0.121 4.781 4.660 -0.000 0.000 0.245 209 W C 0.384 176.944 176.519 0.069 0.000 1.276 209 W CA -0.020 57.352 57.345 0.045 0.000 1.342 209 W CB -1.354 28.131 29.460 0.041 0.000 1.135 209 W HN -0.226 nan 8.180 nan 0.000 0.654 210 M N 2.713 122.138 119.600 -0.291 0.000 2.108 210 M HA 0.171 4.651 4.480 -0.000 0.000 0.347 210 M C 0.492 176.796 176.300 0.007 0.000 1.326 210 M CA 0.193 55.439 55.300 -0.089 0.000 1.126 210 M CB 1.115 33.596 32.600 -0.200 0.000 1.606 210 M HN -0.056 nan 8.290 nan 0.000 0.462 211 K N 1.162 121.621 120.400 0.097 0.000 2.360 211 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 211 K C -0.027 176.492 176.600 -0.134 0.000 1.049 211 K CA 0.548 56.818 56.287 -0.028 0.000 1.049 211 K CB 0.330 32.778 32.500 -0.087 0.000 0.881 211 K HN 0.624 nan 8.250 nan 0.000 0.542 212 H N 0.053 119.185 119.070 0.104 0.000 2.529 212 H HA 0.331 4.887 4.556 -0.000 0.000 0.348 212 H C -0.238 175.133 175.328 0.072 0.000 1.152 212 H CA -1.115 54.947 56.048 0.024 0.000 1.202 212 H CB 0.828 30.641 29.762 0.084 0.000 1.562 212 H HN -0.071 nan 8.280 nan 0.000 0.515 213 F N 0.382 120.425 119.950 0.155 0.000 2.410 213 F HA 0.542 5.069 4.527 0.000 0.000 0.334 213 F C -0.599 175.284 175.800 0.139 0.000 1.134 213 F CA -0.873 57.191 58.000 0.105 0.000 1.227 213 F CB 0.271 39.289 39.000 0.030 0.000 1.194 213 F HN 0.304 nan 8.300 nan 0.000 0.571 214 I N 4.403 125.160 120.570 0.312 0.000 2.540 214 I HA 0.257 4.427 4.170 -0.000 0.000 0.280 214 I C -1.236 174.897 176.117 0.027 0.000 1.083 214 I CA -0.314 61.036 61.300 0.083 0.000 1.080 214 I CB 1.394 39.312 38.000 -0.138 0.000 1.205 214 I HN 0.543 nan 8.210 nan 0.000 0.459 215 L N 5.422 126.661 121.223 0.028 0.000 2.295 215 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 215 L C 0.450 177.058 176.870 -0.436 0.000 1.035 215 L CA -0.548 54.212 54.840 -0.134 0.000 0.806 215 L CB 1.718 43.727 42.059 -0.082 0.000 1.214 215 L HN 0.552 nan 8.230 nan 0.000 0.426 216 T N -1.684 112.569 114.554 -0.503 0.000 2.859 216 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 216 T C -0.383 173.930 174.700 -0.644 0.000 1.005 216 T CA -0.775 60.940 62.100 -0.640 0.000 1.025 216 T CB 1.252 69.783 68.868 -0.561 0.000 0.977 216 T HN 0.440 nan 8.240 nan 0.000 0.458 217 H N 1.546 120.395 119.070 -0.367 0.000 2.622 217 H HA 0.667 5.223 4.556 -0.000 0.000 0.363 217 H C -1.181 174.185 175.328 0.063 0.000 1.151 217 H CA -0.600 55.328 56.048 -0.200 0.000 1.184 217 H CB 2.258 31.788 29.762 -0.386 0.000 1.643 217 H HN 0.836 nan 8.280 nan 0.000 0.531 218 D N 2.341 122.879 120.400 0.230 0.000 2.614 218 D HA 0.161 4.801 4.640 -0.000 0.000 0.203 218 D C -2.295 174.102 176.300 0.162 0.000 1.312 218 D CA -1.295 52.874 54.000 0.281 0.000 0.889 218 D CB 1.893 42.874 40.800 0.302 0.000 1.615 218 D HN 0.087 nan 8.370 nan 0.000 0.567 219 P HA -0.093 nan 4.420 nan 0.000 0.219 219 P C 0.990 178.320 177.300 0.050 0.000 1.146 219 P CA 0.702 63.848 63.100 0.076 0.000 0.808 219 P CB 0.359 32.098 31.700 0.066 0.000 0.779 220 E N -0.579 119.647 120.200 0.043 0.000 2.153 220 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 220 E C 1.958 178.584 176.600 0.044 0.000 0.988 220 E CA 1.136 57.551 56.400 0.026 0.000 0.811 220 E CB -0.157 29.544 29.700 0.001 0.000 0.746 220 E HN 0.360 nan 8.360 nan 0.000 0.466 221 R N -1.089 119.448 120.500 0.062 0.000 2.225 221 R HA 0.227 4.567 4.340 -0.000 0.000 0.194 221 R C 0.638 176.981 176.300 0.072 0.000 0.949 221 R CA 0.648 56.793 56.100 0.075 0.000 1.088 221 R CB 0.950 31.303 30.300 0.088 0.000 1.106 221 R HN 0.161 nan 8.270 nan 0.000 0.566 222 G N 1.529 110.356 108.800 0.045 0.000 2.662 222 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 222 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 222 G C -0.595 174.247 174.900 -0.097 0.000 1.271 222 G CA -0.585 44.507 45.100 -0.013 0.000 0.816 222 G HN 0.192 nan 8.290 nan 0.000 0.608 223 I N 0.960 121.383 120.570 -0.245 0.000 3.184 223 I HA 0.106 4.276 4.170 -0.000 0.000 0.333 223 I C 1.262 177.078 176.117 -0.502 0.000 1.214 223 I CA 1.422 62.418 61.300 -0.507 0.000 1.465 223 I CB -0.615 36.939 38.000 -0.744 0.000 1.308 223 I HN 1.398 nan 8.210 nan 0.000 0.525 224 Y N 2.746 122.949 120.300 -0.162 0.000 4.668 224 Y HA -0.279 4.271 4.550 -0.000 0.000 0.234 224 Y C 1.188 177.175 175.900 0.145 0.000 1.056 224 Y CA 1.011 59.093 58.100 -0.031 0.000 2.025 224 Y CB -2.464 35.975 38.460 -0.035 0.000 1.613 224 Y HN 0.788 nan 8.280 nan 0.000 0.653 225 N N 0.009 118.828 118.700 0.199 0.000 2.197 225 N HA 0.224 4.964 4.740 -0.000 0.000 0.228 225 N C -0.238 175.362 175.510 0.150 0.000 1.212 225 N CA 0.560 53.739 53.050 0.215 0.000 0.883 225 N CB 0.521 39.132 38.487 0.207 0.000 1.107 225 N HN 0.313 nan 8.380 nan 0.000 0.519 226 S N -1.103 114.677 115.700 0.133 0.000 2.648 226 S HA 0.713 5.183 4.470 -0.000 0.000 0.305 226 S C -2.941 171.715 174.600 0.093 0.000 1.094 226 S CA -1.582 56.679 58.200 0.101 0.000 0.983 226 S CB 1.916 65.169 63.200 0.088 0.000 1.101 226 S HN -0.102 nan 8.310 nan 0.000 0.514 227 P HA 0.276 nan 4.420 nan 0.000 0.267 227 P C -1.208 176.086 177.300 -0.010 0.000 1.205 227 P CA 0.081 63.156 63.100 -0.042 0.000 0.765 227 P CB -0.229 31.442 31.700 -0.048 0.000 0.828 228 Y N 1.371 121.628 120.300 -0.071 0.000 2.524 228 Y HA 0.793 5.343 4.550 -0.000 0.000 0.347 228 Y C -1.146 174.733 175.900 -0.036 0.000 1.005 228 Y CA -1.655 56.399 58.100 -0.077 0.000 1.025 228 Y CB 1.173 39.593 38.460 -0.067 0.000 1.275 228 Y HN 0.105 nan 8.280 nan 0.000 0.460 229 I N 4.493 125.154 120.570 0.151 0.000 2.436 229 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 229 I C -0.971 175.269 176.117 0.204 0.000 1.010 229 I CA -0.685 60.678 61.300 0.106 0.000 1.098 229 I CB 1.977 40.005 38.000 0.047 0.000 1.266 229 I HN 0.613 nan 8.210 nan 0.000 0.434 230 I N 7.641 128.323 120.570 0.186 0.000 2.521 230 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 230 I C -2.496 173.712 176.117 0.151 0.000 1.054 230 I CA -1.779 59.639 61.300 0.198 0.000 1.117 230 I CB 1.582 39.684 38.000 0.171 0.000 1.217 230 I HN 0.225 nan 8.210 nan 0.000 0.469 231 P HA 0.074 nan 4.420 nan 0.000 0.265 231 P C 0.415 177.829 177.300 0.189 0.000 1.222 231 P CA 0.179 63.347 63.100 0.112 0.000 0.767 231 P CB 0.719 32.475 31.700 0.092 0.000 0.801 232 G N 1.794 110.672 108.800 0.132 0.000 2.532 232 G HA2 0.173 4.133 3.960 -0.000 0.000 0.291 232 G HA3 0.173 4.133 3.960 -0.000 0.000 0.291 232 G C 1.145 176.061 174.900 0.026 0.000 1.349 232 G CA -0.135 45.075 45.100 0.182 0.000 1.038 232 G HN 0.356 nan 8.290 nan 0.000 0.518 233 T N -1.177 113.353 114.554 -0.040 0.000 2.643 233 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 233 T C 2.092 176.705 174.700 -0.146 0.000 1.045 233 T CA 1.867 63.825 62.100 -0.237 0.000 1.155 233 T CB -0.156 68.611 68.868 -0.169 0.000 0.863 233 T HN 0.332 nan 8.240 nan 0.000 0.420 234 Q N -0.136 119.622 119.800 -0.070 0.000 2.392 234 Q HA 0.270 4.610 4.340 -0.000 0.000 0.219 234 Q C 1.003 176.977 176.000 -0.044 0.000 0.895 234 Q CA 0.390 56.161 55.803 -0.054 0.000 0.929 234 Q CB 0.819 29.539 28.738 -0.030 0.000 1.077 234 Q HN 0.520 nan 8.270 nan 0.000 0.532 235 T N -1.029 113.506 114.554 -0.032 0.000 2.816 235 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 235 T C -1.444 173.242 174.700 -0.023 0.000 1.230 235 T CA -0.612 61.471 62.100 -0.029 0.000 1.007 235 T CB 1.723 70.587 68.868 -0.007 0.000 1.289 235 T HN -0.213 nan 8.240 nan 0.000 0.508 236 V N 2.725 122.617 119.914 -0.037 0.000 2.417 236 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 236 V C 0.469 176.568 176.094 0.007 0.000 1.024 236 V CA -0.632 61.654 62.300 -0.023 0.000 0.861 236 V CB 1.616 33.388 31.823 -0.085 0.000 0.985 236 V HN 1.051 nan 8.190 nan 0.000 0.436 237 T N 6.555 121.133 114.554 0.039 0.000 2.780 237 T HA 0.508 4.858 4.350 -0.000 0.000 0.294 237 T C -0.455 174.245 174.700 0.000 0.000 0.949 237 T CA -0.071 62.053 62.100 0.040 0.000 1.074 237 T CB 0.443 69.366 68.868 0.092 0.000 0.910 237 T HN 0.229 nan 8.240 nan 0.000 0.501 238 L N 3.998 125.186 121.223 -0.058 0.000 2.316 238 L HA 0.715 5.055 4.340 -0.000 0.000 0.280 238 L C 0.584 177.282 176.870 -0.288 0.000 1.006 238 L CA 0.176 54.930 54.840 -0.143 0.000 0.836 238 L CB 1.222 43.249 42.059 -0.054 0.000 1.221 238 L HN 0.841 nan 8.230 nan 0.000 0.418 239 G N 0.786 109.183 108.800 -0.672 0.000 2.975 239 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 239 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 239 G C -0.237 174.121 174.900 -0.903 0.000 1.334 239 G CA -0.279 44.289 45.100 -0.887 0.000 0.843 239 G HN 0.788 nan 8.290 nan 0.000 0.548 240 G N -0.872 107.639 108.800 -0.481 0.000 2.370 240 G HA2 0.180 4.140 3.960 -0.000 0.000 0.225 240 G HA3 0.180 4.140 3.960 -0.000 0.000 0.225 240 G C -0.613 174.372 174.900 0.142 0.000 1.109 240 G CA -0.372 44.733 45.100 0.008 0.000 0.871 240 G HN 0.645 nan 8.290 nan 0.000 0.498 241 I N 0.687 121.378 120.570 0.202 0.000 2.478 241 I HA 0.637 4.807 4.170 -0.000 0.000 0.287 241 I C -1.191 175.109 176.117 0.305 0.000 1.042 241 I CA -1.104 60.314 61.300 0.196 0.000 1.067 241 I CB 1.608 39.669 38.000 0.100 0.000 1.233 241 I HN 0.162 nan 8.210 nan 0.000 0.431 242 F N 6.124 126.150 119.950 0.127 0.000 2.653 242 F HA 0.449 4.976 4.527 0.000 0.000 0.327 242 F C -1.115 174.741 175.800 0.093 0.000 1.195 242 F CA -0.132 57.948 58.000 0.134 0.000 0.993 242 F CB 1.497 40.631 39.000 0.223 0.000 1.259 242 F HN 0.428 nan 8.300 nan 0.000 0.478 243 Q N 7.321 126.906 119.800 -0.357 0.000 2.414 243 Q HA 0.366 4.706 4.340 -0.000 0.000 0.256 243 Q C -1.076 174.662 176.000 -0.437 0.000 0.974 243 Q CA -0.701 54.951 55.803 -0.251 0.000 0.723 243 Q CB 2.502 31.186 28.738 -0.091 0.000 1.281 243 Q HN 0.634 nan 8.270 nan 0.000 0.470 244 L N 1.749 122.724 121.223 -0.413 0.000 2.559 244 L HA 0.010 4.350 4.340 -0.000 0.000 0.274 244 L C 1.230 177.958 176.870 -0.237 0.000 1.205 244 L CA 1.602 56.247 54.840 -0.324 0.000 0.907 244 L CB 0.151 42.142 42.059 -0.113 0.000 1.153 244 L HN 1.125 nan 8.230 nan 0.000 0.490 245 G N 2.790 111.398 108.800 -0.321 0.000 2.199 245 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 245 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 245 G C 0.413 175.142 174.900 -0.284 0.000 0.982 245 G CA 0.180 45.121 45.100 -0.265 0.000 0.632 245 G HN 0.658 nan 8.290 nan 0.000 0.529 246 N N 0.202 118.728 118.700 -0.290 0.000 2.420 246 N HA 0.315 5.055 4.740 -0.000 0.000 0.262 246 N C 0.491 175.827 175.510 -0.290 0.000 1.144 246 N CA -0.572 52.379 53.050 -0.165 0.000 0.952 246 N CB 0.136 38.586 38.487 -0.060 0.000 1.081 246 N HN 0.373 nan 8.380 nan 0.000 0.480 247 W N 1.753 122.961 121.300 -0.154 0.000 3.316 247 W HA 0.244 4.904 4.660 0.000 0.000 0.327 247 W C 1.039 177.540 176.519 -0.029 0.000 1.232 247 W CA -0.476 56.658 57.345 -0.350 0.000 1.805 247 W CB 0.338 29.618 29.460 -0.300 0.000 1.090 247 W HN 0.409 nan 8.180 nan 0.000 0.654 248 S N 1.975 117.862 115.700 0.313 0.000 2.519 248 S HA -0.042 4.428 4.470 -0.000 0.000 0.320 248 S C 0.385 175.239 174.600 0.425 0.000 1.179 248 S CA -0.096 58.292 58.200 0.315 0.000 1.173 248 S CB -0.239 63.074 63.200 0.188 0.000 1.224 248 S HN 0.209 nan 8.310 nan 0.000 0.542 249 E N 4.541 125.051 120.200 0.515 0.000 1.972 249 E HA 0.283 4.633 4.350 -0.000 0.000 0.292 249 E C -0.881 175.813 176.600 0.156 0.000 1.193 249 E CA -0.195 56.413 56.400 0.346 0.000 1.228 249 E CB -0.021 29.952 29.700 0.455 0.000 1.167 249 E HN 0.519 nan 8.360 nan 0.000 0.479 250 L N 3.070 124.354 121.223 0.101 0.000 2.641 250 L HA 0.315 4.655 4.340 -0.000 0.000 0.261 250 L C -1.523 175.376 176.870 0.048 0.000 0.926 250 L CA -0.728 54.155 54.840 0.071 0.000 0.917 250 L CB 1.636 43.747 42.059 0.086 0.000 1.361 250 L HN 0.087 nan 8.230 nan 0.000 0.417 251 N N 2.814 121.533 118.700 0.032 0.000 2.492 251 N HA 0.135 4.875 4.740 -0.000 0.000 0.262 251 N C -0.651 174.882 175.510 0.038 0.000 1.202 251 N CA 0.121 53.191 53.050 0.032 0.000 0.926 251 N CB 0.613 39.118 38.487 0.030 0.000 1.078 251 N HN 0.662 nan 8.380 nan 0.000 0.454 252 N N 1.812 120.542 118.700 0.050 0.000 2.372 252 N HA 0.182 4.922 4.740 -0.000 0.000 0.291 252 N C 0.946 176.494 175.510 0.062 0.000 1.024 252 N CA -0.560 52.521 53.050 0.051 0.000 0.873 252 N CB 0.726 39.248 38.487 0.058 0.000 1.206 252 N HN 0.333 nan 8.380 nan 0.000 0.486 253 I N 2.166 122.755 120.570 0.032 0.000 2.361 253 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 253 I C 1.551 177.715 176.117 0.078 0.000 1.133 253 I CA 1.446 62.754 61.300 0.014 0.000 1.413 253 I CB -0.441 37.542 38.000 -0.028 0.000 1.073 253 I HN 0.728 nan 8.210 nan 0.000 0.424 254 Q N 0.570 120.414 119.800 0.073 0.000 2.083 254 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 254 Q C 1.834 177.896 176.000 0.104 0.000 0.969 254 Q CA 1.526 57.379 55.803 0.084 0.000 0.838 254 Q CB -0.146 28.630 28.738 0.063 0.000 0.900 254 Q HN 0.414 nan 8.270 nan 0.000 0.436 255 D N -1.252 119.208 120.400 0.099 0.000 2.117 255 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 255 D C 1.679 178.047 176.300 0.115 0.000 0.987 255 D CA 1.404 55.460 54.000 0.092 0.000 0.829 255 D CB -0.284 40.561 40.800 0.074 0.000 0.961 255 D HN 0.479 nan 8.370 nan 0.000 0.460 256 H N 1.468 120.561 119.070 0.039 0.000 2.252 256 H HA -0.149 4.407 4.556 -0.000 0.000 0.292 256 H C 1.819 177.204 175.328 0.095 0.000 1.082 256 H CA 2.366 58.441 56.048 0.045 0.000 1.229 256 H CB -0.002 29.764 29.762 0.006 0.000 1.353 256 H HN -0.041 nan 8.280 nan 0.000 0.488 257 N N -0.166 118.696 118.700 0.270 0.000 2.060 257 N HA -0.166 4.574 4.740 -0.000 0.000 0.195 257 N C 1.979 177.576 175.510 0.145 0.000 1.028 257 N CA 2.122 55.306 53.050 0.224 0.000 0.861 257 N CB -0.950 37.662 38.487 0.208 0.000 1.029 257 N HN 0.536 nan 8.380 nan 0.000 0.428 258 T N 2.809 117.425 114.554 0.104 0.000 2.635 258 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 258 T C 2.017 176.739 174.700 0.037 0.000 1.040 258 T CA 1.037 63.179 62.100 0.071 0.000 1.156 258 T CB -0.282 68.625 68.868 0.066 0.000 0.863 258 T HN 0.122 nan 8.240 nan 0.000 0.430 259 I N 0.156 120.732 120.570 0.010 0.000 2.113 259 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 259 I C 2.328 178.438 176.117 -0.011 0.000 1.064 259 I CA 1.589 62.866 61.300 -0.039 0.000 1.320 259 I CB -1.263 36.699 38.000 -0.065 0.000 1.028 259 I HN 0.538 nan 8.210 nan 0.000 0.406 260 W N 2.034 123.219 121.300 -0.193 0.000 2.408 260 W HA -0.196 4.464 4.660 0.000 0.000 0.311 260 W C 2.422 178.900 176.519 -0.070 0.000 1.190 260 W CA 1.353 58.597 57.345 -0.168 0.000 1.321 260 W CB -0.105 29.202 29.460 -0.255 0.000 1.143 260 W HN 0.109 nan 8.180 nan 0.000 0.501 261 E N 0.084 120.310 120.200 0.043 0.000 2.021 261 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 261 E C 2.409 178.954 176.600 -0.092 0.000 1.015 261 E CA 2.506 58.891 56.400 -0.024 0.000 0.824 261 E CB -1.243 28.501 29.700 0.073 0.000 0.762 261 E HN 0.324 nan 8.360 nan 0.000 0.454 262 G N -0.686 108.085 108.800 -0.049 0.000 2.450 262 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 262 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 262 G C 1.716 176.564 174.900 -0.086 0.000 1.130 262 G CA 1.115 46.191 45.100 -0.039 0.000 0.760 262 G HN 0.360 nan 8.290 nan 0.000 0.557 263 C N -0.608 118.595 119.300 -0.162 0.000 2.485 263 C HA 0.084 4.544 4.460 -0.000 0.000 0.278 263 C C 3.020 177.871 174.990 -0.231 0.000 1.356 263 C CA 0.198 59.105 59.018 -0.185 0.000 1.747 263 C CB -1.016 26.601 27.740 -0.206 0.000 2.001 263 C HN 0.581 nan 8.230 nan 0.000 0.501 264 C N 0.245 119.322 119.300 -0.372 0.000 2.440 264 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 264 C C 2.906 177.798 174.990 -0.163 0.000 1.295 264 C CA 1.076 59.868 59.018 -0.377 0.000 1.738 264 C CB -1.171 26.232 27.740 -0.561 0.000 1.987 264 C HN 0.559 nan 8.230 nan 0.000 0.492 265 R N 0.544 120.981 120.500 -0.105 0.000 2.090 265 R HA 0.053 4.393 4.340 -0.000 0.000 0.228 265 R C 2.067 178.388 176.300 0.036 0.000 1.110 265 R CA 1.061 57.149 56.100 -0.019 0.000 0.973 265 R CB -0.799 29.507 30.300 0.010 0.000 0.869 265 R HN 0.495 nan 8.270 nan 0.000 0.440 266 L N -0.470 120.771 121.223 0.029 0.000 2.093 266 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 266 L C -0.065 176.897 176.870 0.153 0.000 1.085 266 L CA 1.249 56.140 54.840 0.085 0.000 0.755 266 L CB 0.120 42.162 42.059 -0.029 0.000 0.904 266 L HN 0.163 nan 8.230 nan 0.000 0.435 267 E N -1.300 118.936 120.200 0.059 0.000 2.761 267 E HA 0.200 4.550 4.350 -0.000 0.000 0.266 267 E C -2.043 174.567 176.600 0.017 0.000 1.097 267 E CA -1.704 54.741 56.400 0.075 0.000 0.773 267 E CB 1.193 30.948 29.700 0.091 0.000 1.453 267 E HN -0.085 nan 8.360 nan 0.000 0.388 268 P HA -0.204 nan 4.420 nan 0.000 0.217 268 P C 1.146 178.455 177.300 0.015 0.000 1.148 268 P CA 1.892 64.984 63.100 -0.014 0.000 0.828 268 P CB 0.083 31.776 31.700 -0.013 0.000 0.783 269 T N -3.025 111.572 114.554 0.072 0.000 2.822 269 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 269 T C 1.560 176.421 174.700 0.269 0.000 1.064 269 T CA 0.876 63.061 62.100 0.141 0.000 1.131 269 T CB -1.056 67.968 68.868 0.260 0.000 0.858 269 T HN -0.081 nan 8.240 nan 0.000 0.483 270 L N 0.449 121.771 121.223 0.165 0.000 2.549 270 L HA 0.257 4.597 4.340 -0.000 0.000 0.229 270 L C 2.354 179.229 176.870 0.008 0.000 1.158 270 L CA 1.063 55.953 54.840 0.082 0.000 0.842 270 L CB -1.083 40.889 42.059 -0.145 0.000 0.952 270 L HN 0.170 nan 8.230 nan 0.000 0.452 271 K N 0.171 120.585 120.400 0.023 0.000 2.063 271 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 271 K C 1.529 178.312 176.600 0.304 0.000 1.048 271 K CA 1.348 57.698 56.287 0.104 0.000 0.928 271 K CB -0.093 32.453 32.500 0.077 0.000 0.713 271 K HN 0.312 nan 8.250 nan 0.000 0.442 272 N N 0.140 118.992 118.700 0.254 0.000 2.270 272 N HA 0.091 4.831 4.740 -0.000 0.000 0.198 272 N C -0.582 175.127 175.510 0.331 0.000 1.117 272 N CA 0.254 53.456 53.050 0.253 0.000 0.845 272 N CB 0.426 39.001 38.487 0.146 0.000 0.980 272 N HN 0.113 nan 8.380 nan 0.000 0.486 273 A N 1.256 124.325 122.820 0.415 0.000 2.498 273 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 273 A C 0.593 178.356 177.584 0.297 0.000 1.068 273 A CA -0.130 52.130 52.037 0.371 0.000 0.766 273 A CB 0.275 19.450 19.000 0.292 0.000 1.003 273 A HN 0.158 nan 8.150 nan 0.000 0.497 274 R N 2.179 122.797 120.500 0.196 0.000 2.267 274 R HA 0.327 4.667 4.340 -0.000 0.000 0.319 274 R C -0.432 175.925 176.300 0.094 0.000 1.067 274 R CA -0.111 56.062 56.100 0.121 0.000 0.936 274 R CB -0.264 30.091 30.300 0.093 0.000 1.006 274 R HN 0.623 nan 8.270 nan 0.000 0.452 275 I N 6.844 127.446 120.570 0.053 0.000 2.505 275 I HA -0.059 4.110 4.170 -0.000 0.000 0.287 275 I C 0.797 176.929 176.117 0.026 0.000 1.104 275 I CA -0.039 61.280 61.300 0.032 0.000 1.387 275 I CB 0.547 38.526 38.000 -0.035 0.000 1.404 275 I HN 0.631 nan 8.210 nan 0.000 0.528 276 I N 4.661 125.251 120.570 0.032 0.000 3.081 276 I HA 0.279 4.449 4.170 -0.000 0.000 0.274 276 I C 1.102 177.230 176.117 0.020 0.000 1.178 276 I CA 0.529 61.843 61.300 0.023 0.000 1.460 276 I CB -0.565 37.447 38.000 0.021 0.000 1.137 276 I HN 0.703 nan 8.210 nan 0.000 0.443 277 G N 0.601 109.416 108.800 0.026 0.000 2.387 277 G HA2 0.377 4.337 3.960 -0.000 0.000 0.294 277 G HA3 0.377 4.337 3.960 -0.000 0.000 0.294 277 G C -1.403 173.517 174.900 0.033 0.000 1.509 277 G CA -0.614 44.501 45.100 0.024 0.000 0.806 277 G HN 0.016 nan 8.290 nan 0.000 0.546 278 E N -0.076 120.144 120.200 0.032 0.000 2.317 278 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 278 E C -0.736 175.876 176.600 0.020 0.000 0.885 278 E CA -0.993 55.429 56.400 0.037 0.000 0.760 278 E CB 2.569 32.307 29.700 0.063 0.000 1.227 278 E HN 0.317 nan 8.360 nan 0.000 0.434 279 R N 0.613 121.119 120.500 0.009 0.000 2.707 279 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 279 R C -1.086 175.191 176.300 -0.038 0.000 1.011 279 R CA -0.694 55.400 56.100 -0.011 0.000 0.893 279 R CB 2.227 32.522 30.300 -0.008 0.000 1.233 279 R HN 0.492 nan 8.270 nan 0.000 0.464 280 T N 0.062 114.568 114.554 -0.081 0.000 2.876 280 T HA 0.782 5.132 4.350 -0.000 0.000 0.289 280 T C -0.338 174.171 174.700 -0.318 0.000 1.014 280 T CA -0.739 61.263 62.100 -0.164 0.000 0.986 280 T CB 2.245 71.033 68.868 -0.134 0.000 1.021 280 T HN 0.711 nan 8.240 nan 0.000 0.458 281 G N 1.123 109.648 108.800 -0.458 0.000 2.704 281 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 281 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 281 G C -1.969 172.522 174.900 -0.681 0.000 1.421 281 G CA -0.712 44.059 45.100 -0.549 0.000 0.870 281 G HN 0.480 nan 8.290 nan 0.000 0.492 282 F N 0.582 120.447 119.950 -0.142 0.000 2.427 282 F HA 0.548 5.075 4.527 -0.000 0.000 0.348 282 F C 0.840 176.471 175.800 -0.282 0.000 1.125 282 F CA -0.980 56.840 58.000 -0.300 0.000 0.989 282 F CB 1.916 40.614 39.000 -0.503 0.000 1.165 282 F HN 0.098 nan 8.300 nan 0.000 0.442 283 R N 4.220 124.678 120.500 -0.070 0.000 2.401 283 R HA 0.199 4.539 4.340 -0.000 0.000 0.299 283 R C -2.296 173.957 176.300 -0.079 0.000 1.064 283 R CA -1.545 54.520 56.100 -0.059 0.000 1.000 283 R CB 0.325 30.635 30.300 0.017 0.000 0.973 283 R HN 0.265 nan 8.270 nan 0.000 0.438 284 P HA 0.002 nan 4.420 nan 0.000 0.249 284 P C -0.347 176.972 177.300 0.031 0.000 1.737 284 P CA 0.045 63.123 63.100 -0.038 0.000 1.128 284 P CB 0.189 31.911 31.700 0.037 0.000 1.942 285 V N 4.749 124.684 119.914 0.035 0.000 2.521 285 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 285 V C 0.961 177.134 176.094 0.131 0.000 1.034 285 V CA 0.340 62.725 62.300 0.141 0.000 1.045 285 V CB -0.019 31.915 31.823 0.185 0.000 0.974 285 V HN 0.500 nan 8.190 nan 0.000 0.480 286 R N 4.808 125.409 120.500 0.169 0.000 2.604 286 R HA 0.324 4.664 4.340 -0.000 0.000 0.261 286 R C -2.371 174.030 176.300 0.168 0.000 1.080 286 R CA -1.148 55.041 56.100 0.148 0.000 0.917 286 R CB 2.131 32.512 30.300 0.135 0.000 1.252 286 R HN 0.398 nan 8.270 nan 0.000 0.456 287 P HA -0.218 nan 4.420 nan 0.000 0.218 287 P C -0.679 176.703 177.300 0.136 0.000 1.150 287 P CA 1.309 64.487 63.100 0.129 0.000 0.841 287 P CB 0.163 31.914 31.700 0.085 0.000 0.784 288 Q N -2.027 117.837 119.800 0.107 0.000 2.472 288 Q HA 0.327 4.667 4.340 -0.000 0.000 0.281 288 Q C -1.180 174.843 176.000 0.037 0.000 0.997 288 Q CA -0.931 54.932 55.803 0.099 0.000 0.828 288 Q CB 0.689 29.468 28.738 0.068 0.000 1.443 288 Q HN -0.137 nan 8.270 nan 0.000 0.390 289 I N 1.999 122.589 120.570 0.034 0.000 2.598 289 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 289 I C 0.673 176.711 176.117 -0.131 0.000 1.140 289 I CA 0.054 61.275 61.300 -0.131 0.000 1.420 289 I CB 0.380 38.265 38.000 -0.192 0.000 1.387 289 I HN 0.473 nan 8.210 nan 0.000 0.553 290 R N 6.172 126.473 120.500 -0.331 0.000 2.351 290 R HA 0.197 4.537 4.340 -0.000 0.000 0.321 290 R C -1.033 175.139 176.300 -0.214 0.000 1.182 290 R CA -0.467 55.427 56.100 -0.344 0.000 1.011 290 R CB 0.088 29.957 30.300 -0.718 0.000 1.048 290 R HN 0.370 nan 8.270 nan 0.000 0.490 291 L N 5.588 126.774 121.223 -0.061 0.000 2.445 291 L HA 0.301 4.641 4.340 -0.000 0.000 0.252 291 L C -0.898 175.993 176.870 0.036 0.000 1.105 291 L CA -0.074 54.746 54.840 -0.034 0.000 0.943 291 L CB 0.556 42.543 42.059 -0.120 0.000 1.277 291 L HN 0.665 nan 8.230 nan 0.000 0.465 292 E N 2.240 122.465 120.200 0.041 0.000 2.437 292 E HA 0.537 4.887 4.350 -0.000 0.000 0.280 292 E C -1.181 175.451 176.600 0.052 0.000 1.044 292 E CA -1.130 55.303 56.400 0.055 0.000 0.826 292 E CB 1.580 31.316 29.700 0.059 0.000 1.358 292 E HN 0.261 nan 8.360 nan 0.000 0.459 293 R N 0.276 120.791 120.500 0.026 0.000 2.528 293 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 293 R C -0.468 175.836 176.300 0.007 0.000 1.056 293 R CA -0.456 55.635 56.100 -0.016 0.000 1.117 293 R CB 1.224 31.506 30.300 -0.030 0.000 1.085 293 R HN 0.633 nan 8.270 nan 0.000 0.530 294 E N 0.883 121.049 120.200 -0.056 0.000 2.343 294 E HA 0.135 4.485 4.350 -0.000 0.000 0.278 294 E C -1.625 174.928 176.600 -0.080 0.000 0.910 294 E CA -0.597 55.788 56.400 -0.026 0.000 0.757 294 E CB 1.800 31.538 29.700 0.063 0.000 1.218 294 E HN 0.418 nan 8.360 nan 0.000 0.435 295 Q N 2.883 122.655 119.800 -0.046 0.000 2.368 295 Q HA 0.364 4.704 4.340 -0.000 0.000 0.263 295 Q C -1.038 174.939 176.000 -0.038 0.000 1.009 295 Q CA -0.780 54.991 55.803 -0.054 0.000 0.818 295 Q CB 1.531 30.246 28.738 -0.038 0.000 1.239 295 Q HN 0.324 nan 8.270 nan 0.000 0.464 296 L N 2.976 124.167 121.223 -0.054 0.000 2.265 296 L HA 0.265 4.605 4.340 -0.000 0.000 0.288 296 L C 0.131 176.998 176.870 -0.005 0.000 1.058 296 L CA 0.036 54.864 54.840 -0.020 0.000 0.809 296 L CB 0.727 42.771 42.059 -0.025 0.000 1.179 296 L HN 0.425 nan 8.230 nan 0.000 0.429 297 R N 2.507 123.013 120.500 0.010 0.000 2.605 297 R HA 0.060 4.400 4.340 -0.000 0.000 0.271 297 R C 0.926 177.235 176.300 0.016 0.000 1.418 297 R CA -0.022 56.084 56.100 0.009 0.000 1.102 297 R CB -0.335 29.973 30.300 0.012 0.000 1.131 297 R HN 0.640 nan 8.270 nan 0.000 0.554 298 T N 0.204 114.765 114.554 0.011 0.000 2.951 298 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 298 T C 1.370 176.079 174.700 0.014 0.000 1.073 298 T CA 1.262 63.373 62.100 0.017 0.000 1.134 298 T CB 0.199 69.073 68.868 0.011 0.000 0.884 298 T HN 0.852 nan 8.240 nan 0.000 0.479 299 G N 0.755 109.561 108.800 0.008 0.000 2.535 299 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.095 299 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.095 299 G C -1.669 173.232 174.900 0.003 0.000 2.409 299 G CA -0.060 45.044 45.100 0.007 0.000 1.254 299 G HN 0.350 nan 8.290 nan 0.000 0.367 300 P HA 0.228 nan 4.420 nan 0.000 0.203 300 P C 1.305 178.601 177.300 -0.005 0.000 1.211 300 P CA 1.756 64.854 63.100 -0.002 0.000 0.913 300 P CB -0.537 31.162 31.700 -0.003 0.000 0.745 301 S N 0.255 115.950 115.700 -0.008 0.000 2.669 301 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 301 S C 0.136 174.729 174.600 -0.012 0.000 1.225 301 S CA -0.810 57.383 58.200 -0.012 0.000 0.991 301 S CB 0.199 63.389 63.200 -0.017 0.000 0.987 301 S HN 0.293 nan 8.310 nan 0.000 0.552 302 N N -0.381 118.309 118.700 -0.017 0.000 2.477 302 N HA 0.523 5.263 4.740 -0.000 0.000 0.284 302 N C -0.416 175.076 175.510 -0.031 0.000 1.182 302 N CA -0.615 52.423 53.050 -0.019 0.000 0.949 302 N CB 0.618 39.094 38.487 -0.018 0.000 1.204 302 N HN 0.822 nan 8.380 nan 0.000 0.526 303 T N -2.599 111.934 114.554 -0.036 0.000 2.944 303 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 303 T C -0.327 174.324 174.700 -0.082 0.000 1.010 303 T CA -0.895 61.174 62.100 -0.052 0.000 1.025 303 T CB 1.065 69.907 68.868 -0.043 0.000 1.079 303 T HN 0.421 nan 8.240 nan 0.000 0.516 304 E N 1.400 121.546 120.200 -0.091 0.000 2.081 304 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 304 E C -0.887 175.617 176.600 -0.160 0.000 0.950 304 E CA -0.499 55.833 56.400 -0.114 0.000 0.776 304 E CB 1.823 31.465 29.700 -0.097 0.000 1.094 304 E HN 0.451 nan 8.360 nan 0.000 0.402 305 V N 5.388 125.155 119.914 -0.245 0.000 2.398 305 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 305 V C 0.340 176.213 176.094 -0.369 0.000 1.026 305 V CA -0.599 61.459 62.300 -0.403 0.000 0.868 305 V CB 1.143 32.543 31.823 -0.705 0.000 0.982 305 V HN 0.515 nan 8.190 nan 0.000 0.443 306 I N 4.843 125.242 120.570 -0.287 0.000 2.312 306 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 306 I C -0.139 175.840 176.117 -0.228 0.000 1.008 306 I CA -0.505 60.674 61.300 -0.202 0.000 1.226 306 I CB 0.791 38.749 38.000 -0.070 0.000 1.371 306 I HN 0.640 nan 8.210 nan 0.000 0.468 307 H N 4.851 123.914 119.070 -0.011 0.000 2.525 307 H HA 0.316 4.872 4.556 -0.000 0.000 0.339 307 H C -0.037 175.293 175.328 0.004 0.000 1.109 307 H CA -0.251 55.825 56.048 0.048 0.000 1.352 307 H CB 0.771 30.539 29.762 0.011 0.000 1.461 307 H HN 0.411 nan 8.280 nan 0.000 0.533 308 N N 2.832 121.669 118.700 0.229 0.000 2.751 308 N HA 0.088 4.828 4.740 -0.000 0.000 0.238 308 N C -1.984 173.767 175.510 0.401 0.000 1.351 308 N CA -0.581 52.581 53.050 0.187 0.000 0.751 308 N CB 0.208 38.770 38.487 0.126 0.000 1.342 308 N HN 0.591 nan 8.380 nan 0.000 0.540 309 Y N -1.097 119.363 120.300 0.266 0.000 2.689 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 309 Y C 0.533 176.499 175.900 0.110 0.000 1.208 309 Y CA -0.864 57.404 58.100 0.280 0.000 1.055 309 Y CB 0.715 39.297 38.460 0.202 0.000 1.304 309 Y HN 0.253 nan 8.280 nan 0.000 0.455 310 G N 1.191 110.255 108.800 0.440 0.000 2.255 310 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 310 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 310 G C -0.418 174.438 174.900 -0.073 0.000 1.083 310 G CA 0.278 45.484 45.100 0.176 0.000 0.826 310 G HN 1.077 nan 8.290 nan 0.000 0.493 311 H N -0.052 118.949 119.070 -0.115 0.000 2.533 311 H HA 0.426 4.982 4.556 -0.000 0.000 0.271 311 H C 2.120 176.978 175.328 -0.784 0.000 1.000 311 H CA 1.433 57.246 56.048 -0.391 0.000 1.149 311 H CB 0.193 29.802 29.762 -0.254 0.000 1.375 311 H HN 1.390 nan 8.280 nan 0.000 0.582 312 G N 0.274 108.894 108.800 -0.301 0.000 2.574 312 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.282 312 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.282 312 G C 1.323 176.116 174.900 -0.178 0.000 1.257 312 G CA 0.025 45.029 45.100 -0.161 0.000 0.956 312 G HN 0.552 nan 8.290 nan 0.000 0.560 313 G N -0.633 108.141 108.800 -0.044 0.000 3.327 313 G HA2 0.455 4.415 3.960 -0.000 0.000 0.240 313 G HA3 0.455 4.415 3.960 -0.000 0.000 0.240 313 G C 0.558 175.385 174.900 -0.121 0.000 1.222 313 G CA 1.338 46.295 45.100 -0.238 0.000 0.871 313 G HN 1.530 nan 8.290 nan 0.000 0.525 314 Y N -3.629 116.576 120.300 -0.159 0.000 2.742 314 Y HA 0.463 5.012 4.550 -0.000 0.000 0.248 314 Y C 1.472 177.324 175.900 -0.081 0.000 1.132 314 Y CA -1.039 56.942 58.100 -0.198 0.000 1.142 314 Y CB -0.042 38.214 38.460 -0.339 0.000 1.222 314 Y HN -0.088 nan 8.280 nan 0.000 0.575 315 G N 1.523 110.237 108.800 -0.145 0.000 2.418 315 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 315 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 315 G C 1.324 176.261 174.900 0.063 0.000 1.158 315 G CA 1.060 46.135 45.100 -0.041 0.000 0.771 315 G HN 0.323 nan 8.290 nan 0.000 0.545 316 L N 1.135 122.372 121.223 0.023 0.000 2.093 316 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 316 L C 3.035 180.045 176.870 0.233 0.000 1.085 316 L CA 1.740 56.614 54.840 0.056 0.000 0.755 316 L CB -1.578 40.451 42.059 -0.050 0.000 0.904 316 L HN 0.187 nan 8.230 nan 0.000 0.435 317 T N -0.533 114.069 114.554 0.080 0.000 2.803 317 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 317 T C 1.882 176.668 174.700 0.143 0.000 1.052 317 T CA 1.342 63.393 62.100 -0.081 0.000 1.136 317 T CB 0.101 68.664 68.868 -0.508 0.000 0.864 317 T HN 0.223 nan 8.240 nan 0.000 0.467 318 I N -0.217 120.503 120.570 0.251 0.000 4.403 318 I HA 0.087 4.257 4.170 -0.000 0.000 0.331 318 I C 2.016 178.276 176.117 0.240 0.000 1.327 318 I CA 0.063 61.550 61.300 0.311 0.000 1.175 318 I CB 0.155 38.404 38.000 0.415 0.000 1.165 318 I HN 0.353 nan 8.210 nan 0.000 0.413 319 H N -0.108 119.088 119.070 0.211 0.000 2.330 319 H HA -0.341 4.214 4.556 -0.000 0.000 0.290 319 H C 2.078 177.521 175.328 0.191 0.000 1.111 319 H CA 2.576 58.711 56.048 0.145 0.000 1.226 319 H CB -0.970 28.889 29.762 0.162 0.000 1.355 319 H HN 0.544 nan 8.280 nan 0.000 0.485 320 W N 2.548 123.297 121.300 -0.918 0.000 2.379 320 W HA -0.083 4.577 4.660 0.000 0.000 0.307 320 W C 2.567 178.938 176.519 -0.246 0.000 1.200 320 W CA 1.479 58.482 57.345 -0.571 0.000 1.297 320 W CB -0.517 28.606 29.460 -0.562 0.000 1.140 320 W HN 0.448 nan 8.180 nan 0.000 0.507 321 G N 0.501 109.251 108.800 -0.083 0.000 2.440 321 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 321 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 321 G C 1.487 176.077 174.900 -0.518 0.000 1.154 321 G CA 1.484 46.519 45.100 -0.108 0.000 0.767 321 G HN 0.353 nan 8.290 nan 0.000 0.552 322 C N 0.868 119.829 119.300 -0.566 0.000 2.413 322 C HA 0.114 4.574 4.460 -0.000 0.000 0.276 322 C C 3.551 178.258 174.990 -0.472 0.000 1.248 322 C CA 0.947 59.538 59.018 -0.712 0.000 1.742 322 C CB -1.034 26.529 27.740 -0.295 0.000 2.017 322 C HN 0.584 nan 8.230 nan 0.000 0.481 323 A N 0.269 122.857 122.820 -0.387 0.000 1.898 323 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 323 A C 2.119 179.434 177.584 -0.448 0.000 1.181 323 A CA 1.387 53.200 52.037 -0.372 0.000 0.620 323 A CB -0.606 18.173 19.000 -0.367 0.000 0.819 323 A HN 0.608 nan 8.150 nan 0.000 0.442 324 L N -0.786 120.070 121.223 -0.612 0.000 2.012 324 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 324 L C 2.703 179.437 176.870 -0.227 0.000 1.073 324 L CA 1.879 56.450 54.840 -0.449 0.000 0.748 324 L CB -0.518 41.274 42.059 -0.445 0.000 0.891 324 L HN 0.510 nan 8.230 nan 0.000 0.431 325 E N 0.685 120.738 120.200 -0.245 0.000 2.031 325 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 325 E C 2.130 178.672 176.600 -0.096 0.000 0.994 325 E CA 1.637 57.961 56.400 -0.127 0.000 0.800 325 E CB -0.244 29.335 29.700 -0.201 0.000 0.752 325 E HN 0.330 nan 8.360 nan 0.000 0.447 326 A N 0.796 123.521 122.820 -0.159 0.000 1.958 326 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 326 A C 2.430 180.012 177.584 -0.003 0.000 1.178 326 A CA 2.512 54.498 52.037 -0.086 0.000 0.642 326 A CB -1.086 17.846 19.000 -0.113 0.000 0.816 326 A HN 0.430 nan 8.150 nan 0.000 0.453 327 A N -0.689 122.130 122.820 -0.003 0.000 1.897 327 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 327 A C 2.112 179.848 177.584 0.252 0.000 1.181 327 A CA 1.713 53.841 52.037 0.152 0.000 0.620 327 A CB -0.461 18.613 19.000 0.124 0.000 0.821 327 A HN 0.496 nan 8.150 nan 0.000 0.443 328 K N -0.111 120.374 120.400 0.141 0.000 2.032 328 K HA -0.204 4.116 4.320 -0.000 0.000 0.218 328 K C 1.901 178.561 176.600 0.098 0.000 1.054 328 K CA 2.016 58.382 56.287 0.131 0.000 0.941 328 K CB -0.471 32.077 32.500 0.079 0.000 0.720 328 K HN 0.509 nan 8.250 nan 0.000 0.449 329 L N -0.089 121.174 121.223 0.066 0.000 2.079 329 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 329 L C 2.494 179.369 176.870 0.008 0.000 1.081 329 L CA 1.087 55.944 54.840 0.030 0.000 0.752 329 L CB -0.497 41.575 42.059 0.022 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.433 330 F N 1.087 120.967 119.950 -0.116 0.000 2.146 330 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 330 F C 2.276 177.872 175.800 -0.339 0.000 1.096 330 F CA 1.384 59.252 58.000 -0.220 0.000 1.275 330 F CB -0.638 38.215 39.000 -0.244 0.000 1.008 330 F HN -0.024 nan 8.300 nan 0.000 0.480 331 G N 0.565 109.192 108.800 -0.289 0.000 2.476 331 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 331 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 331 G C 1.880 176.648 174.900 -0.220 0.000 1.164 331 G CA 0.888 45.821 45.100 -0.278 0.000 0.768 331 G HN 0.321 nan 8.290 nan 0.000 0.560 332 R N -0.193 120.227 120.500 -0.133 0.000 2.105 332 R HA 0.009 4.349 4.340 -0.000 0.000 0.239 332 R C 2.626 178.823 176.300 -0.170 0.000 1.135 332 R CA 1.100 57.134 56.100 -0.109 0.000 0.967 332 R CB -0.444 29.822 30.300 -0.057 0.000 0.861 332 R HN 0.412 nan 8.270 nan 0.000 0.442 333 I N 0.979 121.396 120.570 -0.255 0.000 2.163 333 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 333 I C 2.343 178.272 176.117 -0.313 0.000 1.085 333 I CA 1.361 62.490 61.300 -0.286 0.000 1.347 333 I CB -0.277 37.502 38.000 -0.369 0.000 1.044 333 I HN 0.166 nan 8.210 nan 0.000 0.408 334 L N 0.607 121.568 121.223 -0.436 0.000 2.042 334 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 334 L C 2.769 179.521 176.870 -0.197 0.000 1.076 334 L CA 1.939 56.559 54.840 -0.366 0.000 0.749 334 L CB -0.773 41.026 42.059 -0.433 0.000 0.893 334 L HN 0.426 nan 8.230 nan 0.000 0.432 335 E N 0.519 120.628 120.200 -0.152 0.000 2.051 335 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 335 E C 1.678 178.226 176.600 -0.086 0.000 0.991 335 E CA 1.503 57.849 56.400 -0.090 0.000 0.799 335 E CB -0.459 29.205 29.700 -0.061 0.000 0.748 335 E HN 0.529 nan 8.360 nan 0.000 0.449 336 E N 0.405 120.546 120.200 -0.098 0.000 2.396 336 E HA -0.095 4.255 4.350 -0.000 0.000 0.200 336 E C 0.954 177.505 176.600 -0.082 0.000 1.023 336 E CA 0.539 56.890 56.400 -0.082 0.000 0.857 336 E CB 0.156 29.804 29.700 -0.086 0.000 0.775 336 E HN 0.119 nan 8.360 nan 0.000 0.525 337 K N 0.410 120.751 120.400 -0.100 0.000 2.498 337 K HA 0.108 4.428 4.320 -0.000 0.000 0.207 337 K C -0.120 176.439 176.600 -0.069 0.000 1.033 337 K CA -0.073 56.161 56.287 -0.087 0.000 1.138 337 K CB 0.441 32.875 32.500 -0.110 0.000 0.860 337 K HN 0.020 nan 8.250 nan 0.000 0.490 338 K N 0.414 120.778 120.400 -0.060 0.000 2.905 338 K HA -0.198 4.122 4.320 -0.000 0.000 0.256 338 K C -0.020 176.555 176.600 -0.042 0.000 1.008 338 K CA 0.606 56.867 56.287 -0.044 0.000 0.752 338 K CB -1.083 31.397 32.500 -0.033 0.000 1.216 338 K HN 0.038 nan 8.250 nan 0.000 0.479 339 L N 0.121 121.311 121.223 -0.055 0.000 3.193 339 L HA 0.090 4.430 4.340 -0.000 0.000 0.305 339 L C 0.527 177.365 176.870 -0.053 0.000 1.299 339 L CA -0.194 54.617 54.840 -0.047 0.000 0.904 339 L CB 0.956 42.987 42.059 -0.047 0.000 1.331 339 L HN 0.264 nan 8.230 nan 0.000 0.588 340 S N 0.000 115.672 115.700 -0.047 0.000 2.498 340 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 340 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 340 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517