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 3m0z_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXKLTPNFY RDRVCLNVLA GSKDNAREIY DAAEGHVLVG VLSKNYPDVA DATA SEQUENCE SAVVDXRDYA KLIDNALSVG LGAGDPNQSA XVSEISRQVQ PQHVNQVFTG DATA SEQUENCE VATSRALLGQ NETVVNGLVS PTGTPGXVKI STGPLSSGAA DGIVPLETAI DATA SEQUENCE ALLKDXGGSS IKYFPXGGLK HRAEFEAVAK ACAAHDFWLE PTGGIDLENY DATA SEQUENCE SEILKIALDA GVSKIIPHIY SSIIDKASGN TRPADVRQLL EXTKQLVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.515 175.510 0.008 0.000 1.280 -1 N CA 0.000 53.055 53.050 0.009 0.000 0.885 -1 N CB 0.000 38.494 38.487 0.011 0.000 1.341 3 L N 2.029 123.284 121.223 0.054 0.000 2.693 3 L HA 0.175 4.515 4.340 -0.000 0.000 0.235 3 L C 0.489 177.413 176.870 0.090 0.000 1.127 3 L CA 0.094 54.971 54.840 0.062 0.000 0.914 3 L CB 0.889 42.982 42.059 0.056 0.000 1.193 3 L HN 0.725 nan 8.230 nan 0.000 0.502 4 T N -3.191 111.425 114.554 0.103 0.000 2.918 4 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 4 T C -2.750 172.009 174.700 0.099 0.000 1.026 4 T CA -2.328 59.860 62.100 0.147 0.000 1.031 4 T CB 2.082 71.062 68.868 0.187 0.000 1.046 4 T HN -0.295 nan 8.240 nan 0.000 0.479 5 P HA 0.243 nan 4.420 nan 0.000 0.272 5 P C -0.458 176.772 177.300 -0.118 0.000 1.240 5 P CA -0.613 62.396 63.100 -0.152 0.000 0.791 5 P CB 0.336 31.720 31.700 -0.527 0.000 0.978 6 N N 1.738 120.363 118.700 -0.124 0.000 2.719 6 N HA 0.196 4.936 4.740 -0.000 0.000 0.243 6 N C -0.623 174.927 175.510 0.067 0.000 1.104 6 N CA -0.013 53.053 53.050 0.027 0.000 0.981 6 N CB -0.540 37.964 38.487 0.029 0.000 1.290 6 N HN 0.300 nan 8.380 nan 0.000 0.513 7 F N 1.216 121.229 119.950 0.106 0.000 2.443 7 F HA 0.095 4.621 4.527 -0.000 0.000 0.353 7 F C 0.930 176.730 175.800 0.001 0.000 1.101 7 F CA -0.689 57.333 58.000 0.037 0.000 1.226 7 F CB 0.399 39.342 39.000 -0.095 0.000 1.140 7 F HN 0.338 nan 8.300 nan 0.000 0.557 8 Y N 4.405 124.635 120.300 -0.117 0.000 2.496 8 Y HA 0.202 4.751 4.550 -0.000 0.000 0.334 8 Y C 0.885 176.684 175.900 -0.169 0.000 1.080 8 Y CA -0.906 56.897 58.100 -0.495 0.000 1.355 8 Y CB 0.180 38.307 38.460 -0.556 0.000 1.193 8 Y HN 0.630 nan 8.280 nan 0.000 0.523 9 R N 4.591 124.613 120.500 -0.797 0.000 3.502 9 R HA -0.296 4.044 4.340 -0.000 0.000 0.266 9 R C -0.535 175.619 176.300 -0.243 0.000 1.077 9 R CA 1.086 56.872 56.100 -0.524 0.000 0.718 9 R CB -1.550 28.386 30.300 -0.606 0.000 1.120 9 R HN 0.972 nan 8.270 nan 0.000 0.457 10 D N -2.033 118.283 120.400 -0.139 0.000 2.911 10 D HA -0.229 4.411 4.640 -0.000 0.000 0.227 10 D C 0.954 177.097 176.300 -0.262 0.000 1.164 10 D CA 1.927 55.840 54.000 -0.145 0.000 0.782 10 D CB -0.339 40.373 40.800 -0.145 0.000 1.094 10 D HN 0.546 nan 8.370 nan 0.000 0.425 11 R N -0.817 119.596 120.500 -0.145 0.000 2.622 11 R HA 0.268 4.608 4.340 -0.000 0.000 0.180 11 R C -0.308 175.997 176.300 0.008 0.000 0.813 11 R CA 0.774 56.781 56.100 -0.155 0.000 1.049 11 R CB 1.207 31.463 30.300 -0.073 0.000 1.438 11 R HN -0.004 nan 8.270 nan 0.000 0.636 12 V N 0.131 120.185 119.914 0.233 0.000 2.686 12 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 12 V C -1.255 175.004 176.094 0.275 0.000 1.065 12 V CA -1.105 61.360 62.300 0.275 0.000 0.894 12 V CB 1.766 33.699 31.823 0.184 0.000 1.004 12 V HN 0.300 nan 8.190 nan 0.000 0.424 13 C N 6.307 125.687 119.300 0.134 0.000 2.431 13 C HA 0.675 5.135 4.460 -0.000 0.000 0.321 13 C C -0.164 174.781 174.990 -0.076 0.000 1.202 13 C CA -0.625 58.324 59.018 -0.115 0.000 1.398 13 C CB 0.129 27.491 27.740 -0.629 0.000 2.047 13 C HN 0.902 nan 8.230 nan 0.000 0.465 14 L N 5.208 126.401 121.223 -0.051 0.000 2.467 14 L HA 0.346 4.686 4.340 -0.000 0.000 0.270 14 L C 0.413 177.189 176.870 -0.157 0.000 1.205 14 L CA 0.315 55.116 54.840 -0.065 0.000 0.828 14 L CB 0.322 42.344 42.059 -0.062 0.000 1.101 14 L HN 0.704 nan 8.230 nan 0.000 0.479 15 N N 1.643 120.224 118.700 -0.199 0.000 2.461 15 N HA 0.515 5.255 4.740 -0.000 0.000 0.284 15 N C -1.413 174.046 175.510 -0.085 0.000 1.049 15 N CA -0.273 52.601 53.050 -0.293 0.000 0.889 15 N CB 1.938 39.954 38.487 -0.784 0.000 1.365 15 N HN 0.412 nan 8.380 nan 0.000 0.499 16 V N 0.931 120.840 119.914 -0.009 0.000 3.078 16 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 16 V C -0.596 175.506 176.094 0.014 0.000 1.138 16 V CA -0.992 61.363 62.300 0.091 0.000 1.007 16 V CB 1.942 33.787 31.823 0.037 0.000 1.045 16 V HN 0.360 nan 8.190 nan 0.000 0.432 17 L N 2.682 123.888 121.223 -0.028 0.000 2.312 17 L HA 0.812 5.152 4.340 -0.000 0.000 0.281 17 L C 0.695 177.522 176.870 -0.072 0.000 1.070 17 L CA -0.392 54.367 54.840 -0.134 0.000 0.805 17 L CB 1.469 43.370 42.059 -0.264 0.000 1.174 17 L HN 0.994 nan 8.230 nan 0.000 0.434 18 A N 1.627 124.400 122.820 -0.080 0.000 2.310 18 A HA 0.559 4.878 4.320 -0.000 0.000 0.299 18 A C 0.912 178.495 177.584 -0.001 0.000 1.147 18 A CA 0.005 52.038 52.037 -0.007 0.000 0.818 18 A CB 1.013 20.046 19.000 0.056 0.000 1.096 18 A HN 0.927 nan 8.150 nan 0.000 0.495 19 G N 0.260 109.083 108.800 0.039 0.000 2.986 19 G HA2 0.405 4.365 3.960 -0.000 0.000 0.213 19 G HA3 0.405 4.365 3.960 -0.000 0.000 0.213 19 G C 0.404 175.356 174.900 0.087 0.000 1.156 19 G CA 0.893 46.014 45.100 0.036 0.000 0.763 19 G HN 1.647 nan 8.290 nan 0.000 0.547 20 S N -1.979 113.817 115.700 0.160 0.000 2.627 20 S HA 0.367 4.837 4.470 -0.000 0.000 0.268 20 S C 0.299 174.991 174.600 0.153 0.000 1.130 20 S CA -0.758 57.530 58.200 0.147 0.000 0.819 20 S CB 1.271 64.501 63.200 0.050 0.000 1.100 20 S HN -0.149 nan 8.310 nan 0.000 0.465 21 K N 0.919 121.253 120.400 -0.110 0.000 2.057 21 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 21 K C 1.520 178.063 176.600 -0.095 0.000 1.050 21 K CA 2.058 58.156 56.287 -0.316 0.000 0.935 21 K CB -0.768 31.485 32.500 -0.411 0.000 0.715 21 K HN 0.804 nan 8.250 nan 0.000 0.439 22 D N 1.170 121.539 120.400 -0.051 0.000 2.144 22 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 22 D C 1.718 178.030 176.300 0.020 0.000 0.984 22 D CA 1.058 55.048 54.000 -0.016 0.000 0.834 22 D CB -0.111 40.681 40.800 -0.014 0.000 0.955 22 D HN 0.225 nan 8.370 nan 0.000 0.465 23 N N -0.678 118.047 118.700 0.041 0.000 2.120 23 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 23 N C 1.816 177.375 175.510 0.081 0.000 1.024 23 N CA 1.067 54.150 53.050 0.056 0.000 0.852 23 N CB -0.101 38.422 38.487 0.060 0.000 1.003 23 N HN 0.220 nan 8.380 nan 0.000 0.424 24 A N 1.603 124.501 122.820 0.129 0.000 1.883 24 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 24 A C 2.235 179.883 177.584 0.107 0.000 1.186 24 A CA 1.222 53.347 52.037 0.147 0.000 0.624 24 A CB -0.561 18.605 19.000 0.276 0.000 0.822 24 A HN 0.362 nan 8.150 nan 0.000 0.444 25 R N -0.393 120.150 120.500 0.071 0.000 2.081 25 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 25 R C 2.185 178.549 176.300 0.107 0.000 1.131 25 R CA 1.578 57.727 56.100 0.082 0.000 0.960 25 R CB -0.329 29.992 30.300 0.035 0.000 0.856 25 R HN 0.667 nan 8.270 nan 0.000 0.436 26 E N 0.494 120.734 120.200 0.068 0.000 2.106 26 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 26 E C 2.077 178.707 176.600 0.051 0.000 0.984 26 E CA 0.999 57.428 56.400 0.048 0.000 0.806 26 E CB -0.091 29.626 29.700 0.028 0.000 0.750 26 E HN 0.344 nan 8.360 nan 0.000 0.458 27 I N 0.439 121.049 120.570 0.067 0.000 2.163 27 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 27 I C 2.470 178.637 176.117 0.084 0.000 1.085 27 I CA 1.232 62.568 61.300 0.059 0.000 1.347 27 I CB -0.312 37.726 38.000 0.062 0.000 1.044 27 I HN 0.110 nan 8.210 nan 0.000 0.408 28 Y N 1.625 121.912 120.300 -0.022 0.000 2.207 28 Y HA -0.342 4.208 4.550 -0.000 0.000 0.287 28 Y C 2.165 178.039 175.900 -0.044 0.000 1.156 28 Y CA 2.147 60.225 58.100 -0.036 0.000 1.182 28 Y CB -0.392 38.053 38.460 -0.026 0.000 0.979 28 Y HN 0.296 nan 8.280 nan 0.000 0.521 29 D N -0.425 119.965 120.400 -0.016 0.000 2.097 29 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 29 D C 2.220 178.458 176.300 -0.104 0.000 0.984 29 D CA 1.543 55.487 54.000 -0.093 0.000 0.826 29 D CB -0.388 40.403 40.800 -0.015 0.000 0.973 29 D HN 0.348 nan 8.370 nan 0.000 0.460 30 A N 0.293 123.077 122.820 -0.059 0.000 1.940 30 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 30 A C 2.240 179.778 177.584 -0.078 0.000 1.176 30 A CA 1.945 53.948 52.037 -0.057 0.000 0.631 30 A CB -0.867 18.111 19.000 -0.036 0.000 0.814 30 A HN 0.349 nan 8.150 nan 0.000 0.446 31 A N -1.271 121.492 122.820 -0.095 0.000 2.251 31 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 31 A C 0.624 178.130 177.584 -0.129 0.000 1.187 31 A CA 0.736 52.718 52.037 -0.091 0.000 0.823 31 A CB -0.501 18.458 19.000 -0.068 0.000 0.846 31 A HN 0.573 nan 8.150 nan 0.000 0.486 32 E N -2.467 117.610 120.200 -0.206 0.000 2.539 32 E HA -0.277 4.072 4.350 -0.000 0.000 0.253 32 E C 0.944 177.224 176.600 -0.533 0.000 1.145 32 E CA 0.505 56.743 56.400 -0.269 0.000 0.738 32 E CB -1.986 27.660 29.700 -0.089 0.000 1.308 32 E HN 1.481 nan 8.360 nan 0.000 0.409 33 G N 0.004 108.398 108.800 -0.676 0.000 2.199 33 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 33 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 33 G C 0.128 174.769 174.900 -0.433 0.000 0.982 33 G CA 0.385 45.017 45.100 -0.781 0.000 0.632 33 G HN 0.480 nan 8.290 nan 0.000 0.529 34 H N 0.021 119.020 119.070 -0.117 0.000 2.768 34 H HA 0.585 5.141 4.556 -0.000 0.000 0.228 34 H C 0.060 175.335 175.328 -0.088 0.000 1.812 34 H CA 0.723 56.734 56.048 -0.061 0.000 1.273 34 H CB 0.008 29.776 29.762 0.010 0.000 1.631 34 H HN 0.389 nan 8.280 nan 0.000 0.526 35 V N 1.457 121.365 119.914 -0.010 0.000 3.178 35 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 35 V C -1.460 174.605 176.094 -0.047 0.000 1.262 35 V CA -0.881 61.399 62.300 -0.033 0.000 1.030 35 V CB 3.187 35.013 31.823 0.004 0.000 1.074 35 V HN 0.297 nan 8.190 nan 0.000 0.438 36 L N 4.998 126.150 121.223 -0.119 0.000 2.319 36 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 36 L C -0.715 176.094 176.870 -0.101 0.000 1.005 36 L CA -0.803 53.957 54.840 -0.134 0.000 0.828 36 L CB 1.888 43.779 42.059 -0.279 0.000 1.227 36 L HN 0.415 nan 8.230 nan 0.000 0.415 37 V N 2.681 122.563 119.914 -0.054 0.000 2.385 37 V HA 0.386 4.506 4.120 -0.000 0.000 0.269 37 V C 0.867 176.907 176.094 -0.090 0.000 1.043 37 V CA -0.456 61.814 62.300 -0.051 0.000 0.906 37 V CB 1.174 32.989 31.823 -0.013 0.000 0.995 37 V HN 0.840 nan 8.190 nan 0.000 0.467 38 G N 4.042 112.780 108.800 -0.103 0.000 2.390 38 G HA2 0.525 4.485 3.960 -0.000 0.000 0.270 38 G HA3 0.525 4.485 3.960 -0.000 0.000 0.270 38 G C -0.777 174.002 174.900 -0.201 0.000 1.211 38 G CA -0.228 44.799 45.100 -0.122 0.000 0.842 38 G HN 0.565 nan 8.290 nan 0.000 0.519 39 V N 3.489 123.279 119.914 -0.206 0.000 2.531 39 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 39 V C 0.054 176.087 176.094 -0.102 0.000 1.034 39 V CA -0.682 61.468 62.300 -0.250 0.000 0.865 39 V CB 1.658 33.213 31.823 -0.448 0.000 0.995 39 V HN 0.621 nan 8.190 nan 0.000 0.424 40 L N 3.715 124.898 121.223 -0.066 0.000 2.290 40 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 40 L C 1.735 178.657 176.870 0.087 0.000 1.078 40 L CA -0.166 54.658 54.840 -0.026 0.000 0.815 40 L CB 1.669 43.682 42.059 -0.077 0.000 1.162 40 L HN 0.890 nan 8.230 nan 0.000 0.435 41 S N 1.594 117.344 115.700 0.083 0.000 2.400 41 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 41 S C 1.707 176.399 174.600 0.153 0.000 1.025 41 S CA 1.122 59.411 58.200 0.148 0.000 0.993 41 S CB -0.195 63.044 63.200 0.065 0.000 0.808 41 S HN 0.689 nan 8.310 nan 0.000 0.478 42 K N 1.729 122.161 120.400 0.053 0.000 2.362 42 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 42 K C 1.654 178.228 176.600 -0.044 0.000 1.046 42 K CA 1.000 57.294 56.287 0.012 0.000 0.952 42 K CB -0.441 32.053 32.500 -0.009 0.000 0.753 42 K HN 0.608 nan 8.250 nan 0.000 0.466 43 N N -0.951 117.678 118.700 -0.117 0.000 2.443 43 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 43 N C -0.598 174.549 175.510 -0.606 0.000 1.037 43 N CA 0.510 53.327 53.050 -0.387 0.000 0.896 43 N CB 0.095 38.231 38.487 -0.584 0.000 0.959 43 N HN 0.095 nan 8.380 nan 0.000 0.442 44 Y N -0.923 119.372 120.300 -0.009 0.000 2.485 44 Y HA 0.296 4.846 4.550 -0.000 0.000 0.345 44 Y C -1.715 174.184 175.900 -0.002 0.000 0.998 44 Y CA -2.233 55.866 58.100 -0.001 0.000 1.059 44 Y CB 1.629 40.089 38.460 0.001 0.000 1.234 44 Y HN -0.161 nan 8.280 nan 0.000 0.461 45 P HA -0.019 nan 4.420 nan 0.000 0.227 45 P C -0.659 176.688 177.300 0.078 0.000 1.161 45 P CA 1.178 64.326 63.100 0.080 0.000 0.788 45 P CB 0.973 32.706 31.700 0.056 0.000 0.822 46 D N -2.582 117.877 120.400 0.098 0.000 2.622 46 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 46 D C 0.673 176.995 176.300 0.037 0.000 1.246 46 D CA -0.694 53.340 54.000 0.056 0.000 0.795 46 D CB 1.725 42.549 40.800 0.039 0.000 1.369 46 D HN -0.338 nan 8.370 nan 0.000 0.425 47 V N 1.087 121.007 119.914 0.010 0.000 2.255 47 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 47 V C 2.767 178.834 176.094 -0.046 0.000 1.051 47 V CA 2.955 65.243 62.300 -0.019 0.000 1.018 47 V CB -1.055 30.759 31.823 -0.015 0.000 0.641 47 V HN 0.810 nan 8.190 nan 0.000 0.445 48 A N 0.729 123.532 122.820 -0.028 0.000 1.908 48 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 48 A C 2.525 180.075 177.584 -0.057 0.000 1.181 48 A CA 2.444 54.459 52.037 -0.037 0.000 0.627 48 A CB -0.808 18.182 19.000 -0.017 0.000 0.818 48 A HN 0.702 nan 8.150 nan 0.000 0.445 49 S N 0.321 116.002 115.700 -0.031 0.000 2.382 49 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 49 S C 2.100 176.560 174.600 -0.232 0.000 1.027 49 S CA 1.309 59.497 58.200 -0.020 0.000 0.991 49 S CB -0.734 62.532 63.200 0.110 0.000 0.823 49 S HN 0.887 nan 8.310 nan 0.000 0.469 50 A N 1.697 124.287 122.820 -0.383 0.000 1.877 50 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 50 A C 2.435 179.730 177.584 -0.482 0.000 1.186 50 A CA 1.592 53.118 52.037 -0.852 0.000 0.620 50 A CB -1.169 17.546 19.000 -0.475 0.000 0.822 50 A HN 0.417 nan 8.150 nan 0.000 0.443 51 V N -0.338 119.430 119.914 -0.243 0.000 2.287 51 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 51 V C 2.591 178.611 176.094 -0.123 0.000 1.053 51 V CA 2.065 64.275 62.300 -0.150 0.000 1.027 51 V CB -0.771 30.998 31.823 -0.090 0.000 0.646 51 V HN 0.374 nan 8.190 nan 0.000 0.447 52 V N -0.353 119.494 119.914 -0.113 0.000 2.295 52 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 52 V C 1.313 177.372 176.094 -0.057 0.000 1.049 52 V CA 1.688 63.948 62.300 -0.067 0.000 1.024 52 V CB -0.457 31.341 31.823 -0.042 0.000 0.648 52 V HN 0.584 nan 8.190 nan 0.000 0.447 56 D N 0.339 120.745 120.400 0.009 0.000 2.097 56 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 56 D C 1.444 177.724 176.300 -0.033 0.000 0.984 56 D CA 1.421 55.403 54.000 -0.030 0.000 0.826 56 D CB 0.058 40.819 40.800 -0.066 0.000 0.973 56 D HN 0.184 nan 8.370 nan 0.000 0.460 57 Y N 0.772 121.044 120.300 -0.046 0.000 2.069 57 Y HA -0.279 4.271 4.550 -0.000 0.000 0.278 57 Y C 2.538 178.385 175.900 -0.089 0.000 1.175 57 Y CA 1.833 59.899 58.100 -0.055 0.000 1.134 57 Y CB -0.639 37.798 38.460 -0.037 0.000 0.965 57 Y HN 0.057 nan 8.280 nan 0.000 0.498 58 A N -0.071 122.805 122.820 0.093 0.000 1.908 58 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 58 A C 2.121 179.671 177.584 -0.057 0.000 1.181 58 A CA 2.088 54.122 52.037 -0.004 0.000 0.627 58 A CB -0.593 18.404 19.000 -0.005 0.000 0.818 58 A HN 0.464 nan 8.150 nan 0.000 0.445 59 K N -0.439 119.935 120.400 -0.044 0.000 2.097 59 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 59 K C 1.712 178.258 176.600 -0.089 0.000 1.049 59 K CA 1.315 57.566 56.287 -0.059 0.000 0.933 59 K CB -0.356 32.117 32.500 -0.044 0.000 0.717 59 K HN 0.485 nan 8.250 nan 0.000 0.442 60 L N 0.870 122.034 121.223 -0.098 0.000 2.275 60 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 60 L C 1.773 178.517 176.870 -0.209 0.000 1.119 60 L CA 0.778 55.548 54.840 -0.117 0.000 0.790 60 L CB -0.204 41.790 42.059 -0.108 0.000 0.919 60 L HN 0.280 nan 8.230 nan 0.000 0.443 61 I N -4.940 115.433 120.570 -0.329 0.000 3.569 61 I HA 0.292 4.462 4.170 -0.000 0.000 0.334 61 I C -0.678 174.987 176.117 -0.754 0.000 1.570 61 I CA -0.447 60.368 61.300 -0.810 0.000 1.082 61 I CB 0.308 37.862 38.000 -0.744 0.000 1.323 61 I HN -0.088 nan 8.210 nan 0.000 0.489 62 D N 2.220 122.414 120.400 -0.344 0.000 2.837 62 D HA -0.278 4.362 4.640 -0.000 0.000 0.230 62 D C 0.527 176.760 176.300 -0.112 0.000 1.152 62 D CA 1.507 55.414 54.000 -0.155 0.000 0.736 62 D CB -1.492 39.284 40.800 -0.040 0.000 1.084 62 D HN 0.834 nan 8.370 nan 0.000 0.429 63 N N -2.122 116.505 118.700 -0.122 0.000 2.925 63 N HA -0.238 4.502 4.740 -0.000 0.000 0.244 63 N C 0.248 175.725 175.510 -0.055 0.000 1.000 63 N CA 1.273 54.284 53.050 -0.064 0.000 0.895 63 N CB -1.120 37.354 38.487 -0.022 0.000 1.119 63 N HN 0.546 nan 8.380 nan 0.000 0.569 64 A N 0.159 122.916 122.820 -0.105 0.000 3.029 64 A HA 0.414 4.734 4.320 -0.000 0.000 0.251 64 A C 0.249 177.803 177.584 -0.050 0.000 1.749 64 A CA -0.057 51.950 52.037 -0.051 0.000 1.386 64 A CB -0.433 18.572 19.000 0.007 0.000 1.043 64 A HN 0.342 nan 8.150 nan 0.000 0.638 65 L N 0.396 121.601 121.223 -0.030 0.000 2.317 65 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 65 L C 0.055 176.938 176.870 0.022 0.000 1.024 65 L CA -0.045 54.780 54.840 -0.025 0.000 0.810 65 L CB 2.008 44.051 42.059 -0.025 0.000 1.240 65 L HN 0.098 nan 8.230 nan 0.000 0.427 66 S N 4.014 119.726 115.700 0.021 0.000 2.530 66 S HA 0.603 5.073 4.470 -0.000 0.000 0.322 66 S C -0.861 173.780 174.600 0.070 0.000 1.085 66 S CA -0.646 57.635 58.200 0.135 0.000 1.096 66 S CB 0.797 64.082 63.200 0.142 0.000 0.988 66 S HN 0.479 nan 8.310 nan 0.000 0.466 67 V N 5.229 125.180 119.914 0.063 0.000 2.455 67 V HA 0.516 4.636 4.120 -0.000 0.000 0.273 67 V C 1.221 177.334 176.094 0.032 0.000 1.045 67 V CA -0.066 62.240 62.300 0.011 0.000 0.976 67 V CB 0.766 32.583 31.823 -0.010 0.000 0.993 67 V HN 0.931 nan 8.190 nan 0.000 0.475 68 G N 3.399 112.203 108.800 0.008 0.000 2.389 68 G HA2 0.528 4.487 3.960 -0.000 0.000 0.328 68 G HA3 0.528 4.487 3.960 -0.000 0.000 0.328 68 G C 0.519 175.419 174.900 0.000 0.000 1.133 68 G CA -0.686 44.419 45.100 0.009 0.000 0.891 68 G HN 0.645 nan 8.290 nan 0.000 0.485 69 L N 1.509 122.730 121.223 -0.003 0.000 2.005 69 L HA 0.256 4.595 4.340 -0.000 0.000 0.207 69 L C 1.548 178.410 176.870 -0.014 0.000 1.072 69 L CA 1.401 56.237 54.840 -0.006 0.000 0.744 69 L CB -0.481 41.570 42.059 -0.012 0.000 0.895 69 L HN 0.869 nan 8.230 nan 0.000 0.433 70 G N -1.172 107.606 108.800 -0.037 0.000 2.992 70 G HA2 0.286 4.246 3.960 -0.000 0.000 0.677 70 G HA3 0.286 4.246 3.960 -0.000 0.000 0.677 70 G C 0.294 175.175 174.900 -0.031 0.000 1.191 70 G CA -0.500 44.574 45.100 -0.044 0.000 1.178 70 G HN 0.772 nan 8.290 nan 0.000 0.506 71 A N 0.872 123.667 122.820 -0.041 0.000 2.822 71 A HA 0.356 4.676 4.320 -0.000 0.000 0.287 71 A C 2.697 180.224 177.584 -0.096 0.000 1.479 71 A CA 1.841 53.867 52.037 -0.018 0.000 0.779 71 A CB -1.343 17.708 19.000 0.086 0.000 1.022 71 A HN 3.076 nan 8.150 nan 0.000 0.532 72 G N -1.041 107.639 108.800 -0.200 0.000 2.203 72 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.263 72 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.263 72 G C -0.030 174.863 174.900 -0.012 0.000 1.012 72 G CA 1.056 46.057 45.100 -0.166 0.000 0.749 72 G HN 1.676 nan 8.290 nan 0.000 0.512 73 D N 0.578 120.981 120.400 0.005 0.000 2.412 73 D HA 0.204 4.844 4.640 -0.000 0.000 0.257 73 D C 0.129 176.448 176.300 0.031 0.000 1.217 73 D CA -1.465 52.554 54.000 0.031 0.000 0.897 73 D CB 1.085 41.899 40.800 0.025 0.000 1.132 73 D HN 0.242 nan 8.370 nan 0.000 0.493 74 P HA -0.098 nan 4.420 nan 0.000 0.223 74 P C 0.628 177.949 177.300 0.035 0.000 1.151 74 P CA 0.454 63.581 63.100 0.045 0.000 0.787 74 P CB 0.411 32.144 31.700 0.055 0.000 0.788 75 N N 0.010 118.728 118.700 0.031 0.000 2.520 75 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 75 N C 1.549 177.072 175.510 0.022 0.000 1.068 75 N CA 0.830 53.896 53.050 0.026 0.000 0.911 75 N CB -0.305 38.197 38.487 0.024 0.000 0.961 75 N HN 0.290 nan 8.380 nan 0.000 0.446 76 Q N -0.417 119.396 119.800 0.022 0.000 2.360 76 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 76 Q C 1.647 177.656 176.000 0.016 0.000 0.915 76 Q CA -0.004 55.810 55.803 0.019 0.000 0.943 76 Q CB 0.237 28.985 28.738 0.017 0.000 1.064 76 Q HN 0.235 nan 8.270 nan 0.000 0.511 77 S N 0.855 116.566 115.700 0.018 0.000 2.348 77 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 77 S C 1.174 175.779 174.600 0.008 0.000 1.033 77 S CA 0.786 58.995 58.200 0.015 0.000 1.010 77 S CB 0.001 63.215 63.200 0.023 0.000 0.891 77 S HN 0.442 nan 8.310 nan 0.000 0.442 81 S N 0.496 116.189 115.700 -0.012 0.000 2.356 81 S HA -0.168 4.301 4.470 -0.000 0.000 0.223 81 S C 1.749 176.340 174.600 -0.016 0.000 1.032 81 S CA 1.955 60.146 58.200 -0.016 0.000 1.005 81 S CB -0.123 63.070 63.200 -0.013 0.000 0.867 81 S HN 0.609 nan 8.310 nan 0.000 0.449 82 E N 1.053 121.244 120.200 -0.014 0.000 2.072 82 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 82 E C 2.085 178.671 176.600 -0.023 0.000 0.985 82 E CA 0.706 57.096 56.400 -0.016 0.000 0.801 82 E CB -0.443 29.249 29.700 -0.012 0.000 0.750 82 E HN 0.503 nan 8.360 nan 0.000 0.452 83 I N 1.173 121.726 120.570 -0.028 0.000 2.163 83 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 83 I C 2.368 178.462 176.117 -0.038 0.000 1.085 83 I CA 1.121 62.395 61.300 -0.043 0.000 1.347 83 I CB -0.227 37.740 38.000 -0.054 0.000 1.044 83 I HN -0.033 nan 8.210 nan 0.000 0.408 84 S N 0.172 115.854 115.700 -0.030 0.000 2.382 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 84 S C 2.033 176.621 174.600 -0.020 0.000 1.027 84 S CA 1.135 59.320 58.200 -0.025 0.000 0.991 84 S CB -0.390 62.795 63.200 -0.024 0.000 0.823 84 S HN 0.376 nan 8.310 nan 0.000 0.469 85 R N 1.270 121.758 120.500 -0.019 0.000 2.096 85 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 85 R C 2.159 178.450 176.300 -0.016 0.000 1.139 85 R CA 1.772 57.862 56.100 -0.015 0.000 0.952 85 R CB -0.245 30.046 30.300 -0.015 0.000 0.854 85 R HN 0.485 nan 8.270 nan 0.000 0.436 86 Q N -0.556 119.232 119.800 -0.021 0.000 2.212 86 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 86 Q C 2.120 178.105 176.000 -0.024 0.000 0.950 86 Q CA 1.148 56.937 55.803 -0.023 0.000 0.863 86 Q CB 0.411 29.132 28.738 -0.028 0.000 0.944 86 Q HN 0.224 nan 8.270 nan 0.000 0.465 87 V N 0.266 120.163 119.914 -0.028 0.000 2.535 87 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 87 V C 0.420 176.505 176.094 -0.016 0.000 1.045 87 V CA 0.628 62.912 62.300 -0.027 0.000 1.058 87 V CB -0.147 31.654 31.823 -0.037 0.000 0.689 87 V HN 0.407 nan 8.190 nan 0.000 0.461 88 Q N -0.744 119.050 119.800 -0.011 0.000 2.456 88 Q HA -0.136 4.204 4.340 -0.000 0.000 0.325 88 Q C -2.286 173.717 176.000 0.005 0.000 1.453 88 Q CA 0.603 56.405 55.803 -0.001 0.000 0.848 88 Q CB -1.768 26.971 28.738 0.001 0.000 1.123 88 Q HN 0.490 nan 8.270 nan 0.000 0.374 89 P HA 0.076 nan 4.420 nan 0.000 0.282 89 P C 0.412 177.736 177.300 0.040 0.000 1.287 89 P CA -0.123 62.987 63.100 0.017 0.000 0.792 89 P CB 0.622 32.332 31.700 0.017 0.000 1.163 90 Q N -1.787 118.047 119.800 0.057 0.000 2.311 90 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 90 Q C 0.681 176.780 176.000 0.166 0.000 0.954 90 Q CA 1.064 56.922 55.803 0.092 0.000 0.885 90 Q CB 0.020 28.799 28.738 0.067 0.000 0.963 90 Q HN 0.509 nan 8.270 nan 0.000 0.471 91 H N -1.106 117.980 119.070 0.026 0.000 3.038 91 H HA 0.408 4.964 4.556 -0.000 0.000 0.362 91 H C -1.897 173.456 175.328 0.041 0.000 1.167 91 H CA -0.579 55.497 56.048 0.047 0.000 1.197 91 H CB 1.733 31.515 29.762 0.034 0.000 1.840 91 H HN -0.182 nan 8.280 nan 0.000 0.540 92 V N 4.488 124.135 119.914 -0.444 0.000 2.638 92 V HA 0.228 4.348 4.120 -0.000 0.000 0.306 92 V C -0.135 175.768 176.094 -0.318 0.000 1.052 92 V CA -1.046 61.110 62.300 -0.239 0.000 0.885 92 V CB 1.932 33.676 31.823 -0.131 0.000 0.999 92 V HN 0.697 nan 8.190 nan 0.000 0.424 93 N N 3.995 122.645 118.700 -0.082 0.000 2.434 93 N HA 0.435 5.175 4.740 -0.000 0.000 0.272 93 N C -0.833 174.671 175.510 -0.011 0.000 1.040 93 N CA -0.408 52.645 53.050 0.004 0.000 0.956 93 N CB 1.763 40.306 38.487 0.093 0.000 1.108 93 N HN 0.578 nan 8.380 nan 0.000 0.481 94 Q N 0.824 120.624 119.800 -0.000 0.000 2.451 94 Q HA 0.386 4.726 4.340 -0.000 0.000 0.281 94 Q C -0.210 175.816 176.000 0.044 0.000 1.099 94 Q CA -0.814 54.995 55.803 0.010 0.000 0.806 94 Q CB 2.636 31.369 28.738 -0.007 0.000 1.419 94 Q HN 0.453 nan 8.270 nan 0.000 0.427 95 V N -1.117 118.831 119.914 0.056 0.000 3.214 95 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 95 V C 1.212 177.392 176.094 0.143 0.000 1.078 95 V CA -0.342 62.024 62.300 0.110 0.000 1.077 95 V CB 0.220 32.106 31.823 0.105 0.000 1.121 95 V HN 0.869 nan 8.190 nan 0.000 0.468 96 F N 2.000 121.981 119.950 0.051 0.000 2.126 96 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 96 F C 2.336 178.158 175.800 0.036 0.000 1.096 96 F CA 2.509 60.540 58.000 0.051 0.000 1.255 96 F CB -0.292 38.739 39.000 0.051 0.000 0.997 96 F HN 0.782 nan 8.300 nan 0.000 0.479 97 T N -2.940 111.714 114.554 0.165 0.000 3.148 97 T HA 0.233 4.583 4.350 -0.000 0.000 0.253 97 T C 1.640 176.336 174.700 -0.007 0.000 1.134 97 T CA 0.476 62.617 62.100 0.069 0.000 1.051 97 T CB -0.213 68.740 68.868 0.141 0.000 0.959 97 T HN 0.306 nan 8.240 nan 0.000 0.525 98 G N 0.204 108.992 108.800 -0.020 0.000 3.079 98 G HA2 0.269 4.229 3.960 -0.000 0.000 0.233 98 G HA3 0.269 4.229 3.960 -0.000 0.000 0.233 98 G C 1.176 176.045 174.900 -0.050 0.000 1.062 98 G CA 0.039 45.125 45.100 -0.024 0.000 0.809 98 G HN 0.394 nan 8.290 nan 0.000 0.535 99 V N 1.805 121.665 119.914 -0.089 0.000 2.261 99 V HA -0.167 3.952 4.120 -0.000 0.000 0.246 99 V C 3.247 179.293 176.094 -0.080 0.000 1.047 99 V CA 2.367 64.615 62.300 -0.087 0.000 1.015 99 V CB -0.702 31.045 31.823 -0.126 0.000 0.642 99 V HN 0.401 nan 8.190 nan 0.000 0.446 100 A N -0.464 122.295 122.820 -0.102 0.000 1.898 100 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 100 A C 2.389 179.943 177.584 -0.051 0.000 1.181 100 A CA 2.403 54.394 52.037 -0.077 0.000 0.620 100 A CB -0.966 17.982 19.000 -0.086 0.000 0.819 100 A HN 0.508 nan 8.150 nan 0.000 0.442 101 T N -0.039 114.488 114.554 -0.046 0.000 2.708 101 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 101 T C 2.278 176.962 174.700 -0.027 0.000 1.037 101 T CA 1.759 63.841 62.100 -0.030 0.000 1.146 101 T CB -0.328 68.527 68.868 -0.023 0.000 0.865 101 T HN 0.461 nan 8.240 nan 0.000 0.435 102 S N 0.715 116.397 115.700 -0.031 0.000 2.356 102 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 102 S C 2.162 176.747 174.600 -0.026 0.000 1.032 102 S CA 1.213 59.397 58.200 -0.028 0.000 1.005 102 S CB -0.248 62.932 63.200 -0.033 0.000 0.867 102 S HN 0.305 nan 8.310 nan 0.000 0.449 103 R N 2.079 122.561 120.500 -0.029 0.000 2.083 103 R HA 0.017 4.357 4.340 -0.000 0.000 0.237 103 R C 2.127 178.415 176.300 -0.019 0.000 1.137 103 R CA 1.866 57.952 56.100 -0.023 0.000 0.951 103 R CB -1.044 29.240 30.300 -0.027 0.000 0.851 103 R HN 0.306 nan 8.270 nan 0.000 0.434 104 A N 0.328 123.135 122.820 -0.021 0.000 1.902 104 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 104 A C 2.269 179.845 177.584 -0.013 0.000 1.181 104 A CA 1.532 53.559 52.037 -0.017 0.000 0.623 104 A CB -0.549 18.440 19.000 -0.019 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.443 105 L N -0.847 120.367 121.223 -0.014 0.000 2.240 105 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 105 L C 2.395 179.259 176.870 -0.011 0.000 1.106 105 L CA 0.407 55.240 54.840 -0.012 0.000 0.793 105 L CB -0.455 41.596 42.059 -0.013 0.000 0.927 105 L HN 0.347 nan 8.230 nan 0.000 0.446 106 L N 0.114 121.331 121.223 -0.011 0.000 2.083 106 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 106 L C 1.729 178.598 176.870 -0.003 0.000 1.083 106 L CA 1.266 56.102 54.840 -0.006 0.000 0.752 106 L CB -0.775 41.280 42.059 -0.005 0.000 0.899 106 L HN 0.516 nan 8.230 nan 0.000 0.433 107 G N -0.392 108.406 108.800 -0.004 0.000 2.148 107 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 107 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 107 G C -0.012 174.890 174.900 0.003 0.000 0.981 107 G CA 0.694 45.793 45.100 -0.001 0.000 0.670 107 G HN 0.522 nan 8.290 nan 0.000 0.528 108 Q N -2.249 117.554 119.800 0.006 0.000 2.630 108 Q HA 0.672 5.012 4.340 -0.000 0.000 0.295 108 Q C -0.121 175.888 176.000 0.014 0.000 0.944 108 Q CA -0.946 54.865 55.803 0.012 0.000 0.766 108 Q CB 0.226 28.975 28.738 0.018 0.000 1.471 108 Q HN -0.036 nan 8.270 nan 0.000 0.416 109 N N -0.254 118.458 118.700 0.020 0.000 2.203 109 N HA 0.119 4.859 4.740 -0.000 0.000 0.207 109 N C -0.123 175.413 175.510 0.044 0.000 1.130 109 N CA 0.214 53.277 53.050 0.021 0.000 0.861 109 N CB 0.667 39.162 38.487 0.013 0.000 1.005 109 N HN 0.658 nan 8.380 nan 0.000 0.507 110 E N 0.218 120.452 120.200 0.057 0.000 2.075 110 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 110 E C 0.078 176.746 176.600 0.114 0.000 0.969 110 E CA 0.592 57.047 56.400 0.091 0.000 0.815 110 E CB 0.040 29.789 29.700 0.082 0.000 0.776 110 E HN 0.043 nan 8.360 nan 0.000 0.457 111 T N 2.213 116.817 114.554 0.083 0.000 2.934 111 T HA 0.055 4.404 4.350 -0.000 0.000 0.306 111 T C 0.046 174.807 174.700 0.103 0.000 1.042 111 T CA -0.084 62.069 62.100 0.088 0.000 1.145 111 T CB 1.017 69.912 68.868 0.045 0.000 0.982 111 T HN -0.167 nan 8.240 nan 0.000 0.544 112 V N 4.812 124.821 119.914 0.159 0.000 2.488 112 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 112 V C 0.212 176.297 176.094 -0.015 0.000 1.046 112 V CA -0.385 62.031 62.300 0.192 0.000 0.986 112 V CB 1.241 33.326 31.823 0.437 0.000 0.989 112 V HN 0.652 nan 8.190 nan 0.000 0.475 113 V N 5.744 125.641 119.914 -0.028 0.000 2.378 113 V HA 0.378 4.498 4.120 -0.000 0.000 0.288 113 V C 0.023 176.091 176.094 -0.044 0.000 1.016 113 V CA -0.963 61.280 62.300 -0.095 0.000 0.840 113 V CB 1.630 33.422 31.823 -0.052 0.000 0.994 113 V HN 1.056 nan 8.190 nan 0.000 0.431 114 N N 3.394 122.058 118.700 -0.060 0.000 2.434 114 N HA 0.689 5.429 4.740 -0.000 0.000 0.266 114 N C -0.135 175.420 175.510 0.075 0.000 1.223 114 N CA -0.350 52.737 53.050 0.063 0.000 0.972 114 N CB 1.623 40.207 38.487 0.162 0.000 1.207 114 N HN 0.683 nan 8.380 nan 0.000 0.525 115 G N -0.291 108.596 108.800 0.144 0.000 2.723 115 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 115 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 115 G C -1.266 173.768 174.900 0.223 0.000 1.464 115 G CA -0.780 44.416 45.100 0.161 0.000 1.012 115 G HN 0.648 nan 8.290 nan 0.000 0.522 116 L N 3.522 124.865 121.223 0.201 0.000 2.361 116 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 116 L C 0.226 177.249 176.870 0.255 0.000 1.113 116 L CA -0.478 54.487 54.840 0.208 0.000 0.849 116 L CB 0.718 42.867 42.059 0.151 0.000 1.155 116 L HN 0.415 nan 8.230 nan 0.000 0.452 117 V N 1.093 121.166 119.914 0.265 0.000 2.962 117 V HA 0.778 4.898 4.120 -0.000 0.000 0.313 117 V C -0.428 175.788 176.094 0.204 0.000 1.099 117 V CA -0.473 61.963 62.300 0.226 0.000 0.971 117 V CB 2.130 34.104 31.823 0.252 0.000 1.028 117 V HN 0.703 nan 8.190 nan 0.000 0.430 118 S N 2.794 118.561 115.700 0.112 0.000 2.570 118 S HA 0.768 5.238 4.470 -0.000 0.000 0.286 118 S C -2.958 171.629 174.600 -0.021 0.000 1.099 118 S CA -1.231 56.942 58.200 -0.045 0.000 0.913 118 S CB 2.106 65.266 63.200 -0.067 0.000 1.085 118 S HN 0.809 nan 8.310 nan 0.000 0.480 119 P HA 0.112 nan 4.420 nan 0.000 0.268 119 P C 0.583 177.834 177.300 -0.081 0.000 1.208 119 P CA 0.116 63.172 63.100 -0.073 0.000 0.777 119 P CB 0.313 31.848 31.700 -0.276 0.000 0.875 120 T N -2.717 111.814 114.554 -0.038 0.000 2.986 120 T HA 0.357 4.707 4.350 -0.000 0.000 0.264 120 T C 1.253 175.919 174.700 -0.056 0.000 0.964 120 T CA 0.472 62.545 62.100 -0.045 0.000 0.895 120 T CB -0.290 68.573 68.868 -0.009 0.000 1.163 120 T HN 0.590 nan 8.240 nan 0.000 0.517 121 G N 1.055 109.815 108.800 -0.066 0.000 2.195 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 121 G C 0.162 175.068 174.900 0.010 0.000 0.984 121 G CA 0.167 45.246 45.100 -0.034 0.000 0.633 121 G HN 0.764 nan 8.290 nan 0.000 0.525 122 T N 2.926 117.490 114.554 0.017 0.000 2.864 122 T HA 0.547 4.897 4.350 -0.000 0.000 0.310 122 T C -2.568 172.155 174.700 0.039 0.000 1.040 122 T CA -0.854 61.261 62.100 0.025 0.000 0.977 122 T CB 2.432 71.308 68.868 0.013 0.000 0.976 122 T HN 0.066 nan 8.240 nan 0.000 0.459 123 P HA 0.357 nan 4.420 nan 0.000 0.262 123 P C 0.651 177.967 177.300 0.026 0.000 1.182 123 P CA 1.123 64.249 63.100 0.044 0.000 0.761 123 P CB 0.231 31.955 31.700 0.040 0.000 0.795 127 K N 2.268 122.671 120.400 0.005 0.000 2.258 127 K HA 0.642 4.962 4.320 -0.000 0.000 0.284 127 K C 0.330 176.875 176.600 -0.091 0.000 1.051 127 K CA -0.203 56.053 56.287 -0.051 0.000 0.923 127 K CB 1.266 33.742 32.500 -0.041 0.000 1.046 127 K HN 0.950 nan 8.250 nan 0.000 0.474 128 I N 0.720 121.154 120.570 -0.227 0.000 4.082 128 I HA 0.126 4.296 4.170 -0.000 0.000 0.337 128 I C 0.169 176.009 176.117 -0.462 0.000 1.352 128 I CA -0.330 60.676 61.300 -0.490 0.000 1.097 128 I CB 0.651 38.059 38.000 -0.986 0.000 1.048 128 I HN 0.359 nan 8.210 nan 0.000 0.393 129 S N 0.730 116.297 115.700 -0.222 0.000 4.120 129 S HA 0.275 4.745 4.470 -0.000 0.000 0.196 129 S C 0.936 175.523 174.600 -0.021 0.000 1.447 129 S CA 0.103 58.236 58.200 -0.111 0.000 0.939 129 S CB -1.385 61.766 63.200 -0.081 0.000 1.496 129 S HN 0.554 nan 8.310 nan 0.000 0.460 130 T N -2.029 112.545 114.554 0.033 0.000 3.129 130 T HA 0.438 4.787 4.350 -0.000 0.000 0.267 130 T C 0.874 175.637 174.700 0.105 0.000 1.018 130 T CA -0.079 62.069 62.100 0.081 0.000 0.903 130 T CB 0.154 69.092 68.868 0.117 0.000 1.067 130 T HN 0.535 nan 8.240 nan 0.000 0.549 131 G N 1.984 110.848 108.800 0.107 0.000 2.543 131 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 131 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 131 G C -1.717 173.222 174.900 0.065 0.000 1.310 131 G CA -1.618 43.539 45.100 0.096 0.000 1.025 131 G HN -0.032 nan 8.290 nan 0.000 0.502 132 P HA -0.075 nan 4.420 nan 0.000 0.213 132 P C 1.966 179.287 177.300 0.035 0.000 1.170 132 P CA 1.193 64.317 63.100 0.041 0.000 0.898 132 P CB 0.102 31.823 31.700 0.035 0.000 0.787 133 L N -1.028 120.216 121.223 0.034 0.000 2.162 133 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 133 L C 2.521 179.407 176.870 0.026 0.000 1.086 133 L CA 1.455 56.311 54.840 0.027 0.000 0.778 133 L CB -1.092 40.982 42.059 0.025 0.000 0.928 133 L HN 0.046 nan 8.230 nan 0.000 0.446 134 S N -0.409 115.312 115.700 0.034 0.000 2.423 134 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 134 S C 2.111 176.720 174.600 0.016 0.000 1.014 134 S CA 1.083 59.298 58.200 0.025 0.000 0.965 134 S CB -0.635 62.586 63.200 0.035 0.000 0.785 134 S HN 0.519 nan 8.310 nan 0.000 0.495 135 S N 1.367 117.083 115.700 0.025 0.000 2.469 135 S HA 0.104 4.574 4.470 -0.000 0.000 0.238 135 S C 1.765 176.373 174.600 0.013 0.000 0.998 135 S CA 0.717 58.929 58.200 0.021 0.000 0.957 135 S CB -0.914 62.307 63.200 0.035 0.000 0.764 135 S HN 0.663 nan 8.310 nan 0.000 0.514 136 G N 0.358 109.166 108.800 0.013 0.000 2.986 136 G HA2 0.573 4.533 3.960 -0.000 0.000 0.213 136 G HA3 0.573 4.533 3.960 -0.000 0.000 0.213 136 G C 0.390 175.293 174.900 0.004 0.000 1.156 136 G CA 0.175 45.281 45.100 0.009 0.000 0.763 136 G HN 0.773 nan 8.290 nan 0.000 0.547 137 A N 0.287 123.108 122.820 0.002 0.000 2.257 137 A HA 0.793 5.113 4.320 -0.000 0.000 0.289 137 A C 0.903 178.482 177.584 -0.008 0.000 1.095 137 A CA 0.136 52.171 52.037 -0.002 0.000 0.836 137 A CB 0.259 19.258 19.000 -0.002 0.000 1.111 137 A HN 1.018 nan 8.150 nan 0.000 0.497 138 A N 0.742 123.556 122.820 -0.010 0.000 2.586 138 A HA 0.308 4.628 4.320 -0.000 0.000 0.231 138 A C -0.118 177.452 177.584 -0.023 0.000 1.055 138 A CA 0.018 52.046 52.037 -0.015 0.000 0.756 138 A CB -0.358 18.633 19.000 -0.014 0.000 0.988 138 A HN 0.760 nan 8.150 nan 0.000 0.509 139 D N 0.908 121.291 120.400 -0.027 0.000 2.455 139 D HA 0.364 5.004 4.640 -0.000 0.000 0.241 139 D C 0.555 176.827 176.300 -0.048 0.000 1.138 139 D CA 1.272 55.249 54.000 -0.038 0.000 0.877 139 D CB 0.811 41.589 40.800 -0.037 0.000 1.187 139 D HN 0.675 nan 8.370 nan 0.000 0.451 140 G N 1.508 110.266 108.800 -0.070 0.000 2.384 140 G HA2 0.558 4.518 3.960 -0.000 0.000 0.316 140 G HA3 0.558 4.518 3.960 -0.000 0.000 0.316 140 G C -0.289 174.547 174.900 -0.106 0.000 1.160 140 G CA -0.485 44.561 45.100 -0.089 0.000 0.936 140 G HN 0.411 nan 8.290 nan 0.000 0.455 141 I N 2.632 123.155 120.570 -0.078 0.000 2.466 141 I HA 0.486 4.655 4.170 -0.000 0.000 0.289 141 I C -0.115 175.967 176.117 -0.058 0.000 1.026 141 I CA -1.047 60.215 61.300 -0.064 0.000 1.078 141 I CB 2.224 40.200 38.000 -0.040 0.000 1.249 141 I HN 0.408 nan 8.210 nan 0.000 0.429 142 V N 3.717 123.597 119.914 -0.058 0.000 3.130 142 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 142 V C -2.892 173.184 176.094 -0.031 0.000 1.158 142 V CA -2.574 59.697 62.300 -0.049 0.000 1.029 142 V CB 1.800 33.585 31.823 -0.064 0.000 1.057 142 V HN 0.394 nan 8.190 nan 0.000 0.436 143 P HA 0.338 nan 4.420 nan 0.000 0.269 143 P C 0.981 178.264 177.300 -0.029 0.000 1.215 143 P CA -0.119 62.966 63.100 -0.025 0.000 0.780 143 P CB 0.660 32.341 31.700 -0.033 0.000 0.898 144 L N 1.623 122.838 121.223 -0.014 0.000 2.043 144 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 144 L C 2.398 179.230 176.870 -0.064 0.000 1.075 144 L CA 1.925 56.760 54.840 -0.009 0.000 0.752 144 L CB -0.732 41.334 42.059 0.013 0.000 0.891 144 L HN 0.554 nan 8.230 nan 0.000 0.432 145 E N -1.035 119.086 120.200 -0.132 0.000 2.118 145 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 145 E C 1.782 178.208 176.600 -0.290 0.000 0.992 145 E CA 1.863 58.026 56.400 -0.395 0.000 0.804 145 E CB -0.541 28.827 29.700 -0.553 0.000 0.741 145 E HN 0.399 nan 8.360 nan 0.000 0.458 146 T N 0.987 115.443 114.554 -0.163 0.000 2.812 146 T HA -0.010 4.339 4.350 -0.000 0.000 0.264 146 T C 2.110 176.769 174.700 -0.068 0.000 1.042 146 T CA 1.214 63.248 62.100 -0.110 0.000 1.140 146 T CB -0.306 68.521 68.868 -0.067 0.000 0.870 146 T HN 0.408 nan 8.240 nan 0.000 0.445 147 A N 1.364 124.163 122.820 -0.035 0.000 1.908 147 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 147 A C 2.303 179.875 177.584 -0.019 0.000 1.181 147 A CA 1.281 53.345 52.037 0.045 0.000 0.627 147 A CB -0.877 18.164 19.000 0.068 0.000 0.818 147 A HN 0.507 nan 8.150 nan 0.000 0.445 148 I N -0.351 120.129 120.570 -0.151 0.000 2.179 148 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 148 I C 2.986 178.801 176.117 -0.505 0.000 1.088 148 I CA 1.169 62.211 61.300 -0.430 0.000 1.357 148 I CB -0.331 37.456 38.000 -0.354 0.000 1.051 148 I HN 0.367 nan 8.210 nan 0.000 0.409 149 A N 0.717 123.349 122.820 -0.312 0.000 1.902 149 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 149 A C 2.294 179.772 177.584 -0.177 0.000 1.181 149 A CA 1.321 53.211 52.037 -0.246 0.000 0.623 149 A CB -0.829 18.062 19.000 -0.182 0.000 0.818 149 A HN 0.360 nan 8.150 nan 0.000 0.443 150 L N -0.696 120.471 121.223 -0.094 0.000 2.012 150 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 150 L C 2.612 179.418 176.870 -0.106 0.000 1.073 150 L CA 1.336 56.163 54.840 -0.020 0.000 0.748 150 L CB -0.531 41.641 42.059 0.189 0.000 0.891 150 L HN 0.380 nan 8.230 nan 0.000 0.431 151 L N -0.615 120.536 121.223 -0.119 0.000 2.046 151 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 151 L C 2.669 179.470 176.870 -0.114 0.000 1.077 151 L CA 1.373 56.144 54.840 -0.116 0.000 0.747 151 L CB -0.450 41.635 42.059 0.045 0.000 0.896 151 L HN 0.211 nan 8.230 nan 0.000 0.432 152 K N -0.280 119.964 120.400 -0.261 0.000 2.026 152 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 152 K C 0.622 177.165 176.600 -0.096 0.000 1.048 152 K CA 0.757 56.949 56.287 -0.158 0.000 0.929 152 K CB -0.212 32.144 32.500 -0.240 0.000 0.713 152 K HN 0.270 nan 8.250 nan 0.000 0.439 156 G N 0.325 109.148 108.800 0.037 0.000 2.539 156 G HA2 0.448 4.408 3.960 -0.000 0.000 0.258 156 G HA3 0.448 4.408 3.960 -0.000 0.000 0.258 156 G C 0.725 175.708 174.900 0.139 0.000 1.202 156 G CA 0.619 45.783 45.100 0.108 0.000 0.851 156 G HN 0.209 nan 8.290 nan 0.000 0.556 157 S N -0.756 114.918 115.700 -0.042 0.000 2.497 157 S HA 0.244 4.714 4.470 -0.000 0.000 0.221 157 S C 0.949 174.989 174.600 -0.933 0.000 1.037 157 S CA 0.490 58.468 58.200 -0.370 0.000 0.920 157 S CB 0.219 63.328 63.200 -0.152 0.000 0.800 157 S HN 1.093 nan 8.310 nan 0.000 0.505 158 S N 0.093 115.389 115.700 -0.674 0.000 2.588 158 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 158 S C -1.186 173.373 174.600 -0.069 0.000 1.157 158 S CA -0.927 56.887 58.200 -0.643 0.000 0.824 158 S CB 0.773 63.985 63.200 0.021 0.000 1.126 158 S HN 0.163 nan 8.310 nan 0.000 0.464 159 I N 1.549 122.209 120.570 0.151 0.000 2.371 159 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 159 I C 0.271 176.556 176.117 0.280 0.000 1.028 159 I CA -0.379 61.119 61.300 0.330 0.000 1.345 159 I CB 1.244 39.470 38.000 0.376 0.000 1.407 159 I HN 0.650 nan 8.210 nan 0.000 0.501 160 K N 6.883 127.440 120.400 0.262 0.000 2.268 160 K HA 0.163 4.482 4.320 -0.000 0.000 0.276 160 K C -1.194 175.588 176.600 0.304 0.000 1.080 160 K CA -0.495 55.920 56.287 0.213 0.000 0.910 160 K CB 0.492 33.049 32.500 0.096 0.000 1.163 160 K HN 0.404 nan 8.250 nan 0.000 0.465 161 Y N 6.293 126.705 120.300 0.188 0.000 2.518 161 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 161 Y C -1.678 174.357 175.900 0.224 0.000 0.982 161 Y CA -0.962 57.268 58.100 0.215 0.000 1.234 161 Y CB 0.196 38.816 38.460 0.267 0.000 1.114 161 Y HN 0.547 nan 8.280 nan 0.000 0.515 162 F N 8.996 128.781 119.950 -0.275 0.000 2.628 162 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 162 F C -2.862 172.786 175.800 -0.254 0.000 1.108 162 F CA -2.308 55.549 58.000 -0.238 0.000 0.971 162 F CB 1.966 40.899 39.000 -0.111 0.000 1.279 162 F HN 0.269 nan 8.300 nan 0.000 0.441 166 G N 0.520 109.260 108.800 -0.100 0.000 2.602 166 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.310 166 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.310 166 G C 0.932 175.758 174.900 -0.123 0.000 1.183 166 G CA 0.718 45.757 45.100 -0.101 0.000 0.979 166 G HN 0.990 nan 8.290 nan 0.000 0.545 167 L N 1.076 122.239 121.223 -0.101 0.000 2.728 167 L HA 0.307 4.647 4.340 -0.000 0.000 0.238 167 L C 2.331 179.131 176.870 -0.117 0.000 1.143 167 L CA 0.175 54.969 54.840 -0.076 0.000 0.937 167 L CB 0.221 42.256 42.059 -0.039 0.000 1.225 167 L HN 0.429 nan 8.230 nan 0.000 0.507 168 K N -0.227 120.032 120.400 -0.236 0.000 2.209 168 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 168 K C 0.284 176.509 176.600 -0.626 0.000 1.048 168 K CA 0.870 56.883 56.287 -0.456 0.000 0.940 168 K CB 0.049 32.183 32.500 -0.609 0.000 0.729 168 K HN 0.400 nan 8.250 nan 0.000 0.451 169 H N -0.279 118.814 119.070 0.039 0.000 2.500 169 H HA 0.135 4.691 4.556 -0.000 0.000 0.243 169 H C 0.834 176.253 175.328 0.151 0.000 1.318 169 H CA -0.205 55.894 56.048 0.085 0.000 1.077 169 H CB 0.347 30.162 29.762 0.089 0.000 1.748 169 H HN 0.143 nan 8.280 nan 0.000 0.556 170 R N 1.394 121.987 120.500 0.156 0.000 2.115 170 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 170 R C 1.960 178.382 176.300 0.203 0.000 1.133 170 R CA 1.980 58.188 56.100 0.180 0.000 0.935 170 R CB -0.028 30.332 30.300 0.100 0.000 0.853 170 R HN 0.343 nan 8.270 nan 0.000 0.433 171 A N 0.782 123.690 122.820 0.147 0.000 1.902 171 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 171 A C 2.008 179.661 177.584 0.115 0.000 1.181 171 A CA 1.776 53.876 52.037 0.106 0.000 0.623 171 A CB -0.549 18.500 19.000 0.080 0.000 0.818 171 A HN 0.609 nan 8.150 nan 0.000 0.443 172 E N -1.530 118.777 120.200 0.179 0.000 2.077 172 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 172 E C 1.784 178.480 176.600 0.161 0.000 0.989 172 E CA 1.334 57.845 56.400 0.185 0.000 0.800 172 E CB -0.269 29.596 29.700 0.275 0.000 0.746 172 E HN 0.688 nan 8.360 nan 0.000 0.452 173 F N 2.320 122.332 119.950 0.103 0.000 2.146 173 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 173 F C 2.124 177.894 175.800 -0.051 0.000 1.096 173 F CA 1.249 59.253 58.000 0.006 0.000 1.275 173 F CB 0.002 39.085 39.000 0.138 0.000 1.008 173 F HN -0.117 nan 8.300 nan 0.000 0.480 174 E N 0.511 120.643 120.200 -0.113 0.000 2.097 174 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 174 E C 2.388 178.860 176.600 -0.214 0.000 1.000 174 E CA 1.373 57.652 56.400 -0.202 0.000 0.804 174 E CB -0.750 28.918 29.700 -0.054 0.000 0.740 174 E HN 0.489 nan 8.360 nan 0.000 0.454 175 A N 0.884 123.623 122.820 -0.134 0.000 1.930 175 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 175 A C 2.610 180.096 177.584 -0.164 0.000 1.175 175 A CA 1.197 53.168 52.037 -0.109 0.000 0.627 175 A CB -0.556 18.415 19.000 -0.048 0.000 0.815 175 A HN 0.122 nan 8.150 nan 0.000 0.443 176 V N -0.032 119.717 119.914 -0.275 0.000 2.295 176 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 176 V C 3.070 178.996 176.094 -0.280 0.000 1.049 176 V CA 2.036 64.141 62.300 -0.324 0.000 1.024 176 V CB -1.283 30.170 31.823 -0.618 0.000 0.648 176 V HN 0.609 nan 8.190 nan 0.000 0.447 177 A N -0.254 122.297 122.820 -0.448 0.000 1.902 177 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 177 A C 2.354 179.830 177.584 -0.180 0.000 1.181 177 A CA 2.237 54.063 52.037 -0.352 0.000 0.623 177 A CB -0.526 18.163 19.000 -0.519 0.000 0.818 177 A HN 0.540 nan 8.150 nan 0.000 0.443 178 K N -0.311 119.988 120.400 -0.168 0.000 2.063 178 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 178 K C 2.119 178.676 176.600 -0.073 0.000 1.048 178 K CA 1.314 57.538 56.287 -0.106 0.000 0.928 178 K CB -0.329 32.116 32.500 -0.092 0.000 0.713 178 K HN 0.367 nan 8.250 nan 0.000 0.442 179 A N 0.678 123.477 122.820 -0.036 0.000 1.898 179 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 179 A C 2.407 180.058 177.584 0.112 0.000 1.181 179 A CA 1.514 53.593 52.037 0.071 0.000 0.620 179 A CB -0.912 18.157 19.000 0.115 0.000 0.819 179 A HN 0.561 nan 8.150 nan 0.000 0.442 180 C N -0.985 118.366 119.300 0.085 0.000 2.425 180 C HA 0.056 4.516 4.460 -0.000 0.000 0.277 180 C C 3.303 178.364 174.990 0.118 0.000 1.280 180 C CA 0.779 59.896 59.018 0.165 0.000 1.744 180 C CB -1.299 26.538 27.740 0.162 0.000 1.989 180 C HN 0.698 nan 8.230 nan 0.000 0.491 181 A N 0.466 123.302 122.820 0.028 0.000 1.898 181 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 181 A C 2.361 179.916 177.584 -0.049 0.000 1.181 181 A CA 1.966 54.003 52.037 0.001 0.000 0.620 181 A CB -0.887 18.092 19.000 -0.035 0.000 0.819 181 A HN 0.559 nan 8.150 nan 0.000 0.442 182 A N -1.510 121.220 122.820 -0.149 0.000 1.969 182 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 182 A C 1.661 178.991 177.584 -0.423 0.000 1.169 182 A CA 1.393 53.226 52.037 -0.340 0.000 0.635 182 A CB -0.569 18.109 19.000 -0.536 0.000 0.810 182 A HN 0.639 nan 8.150 nan 0.000 0.445 183 H N -1.509 117.574 119.070 0.023 0.000 2.486 183 H HA 0.182 4.738 4.556 -0.000 0.000 0.284 183 H C -0.420 174.937 175.328 0.048 0.000 1.103 183 H CA 0.215 56.269 56.048 0.010 0.000 1.089 183 H CB 0.082 29.827 29.762 -0.027 0.000 1.603 183 H HN 0.515 nan 8.280 nan 0.000 0.557 184 D N 0.334 120.817 120.400 0.139 0.000 2.705 184 D HA -0.235 4.405 4.640 -0.000 0.000 0.240 184 D C -1.078 175.374 176.300 0.253 0.000 1.137 184 D CA 0.451 54.545 54.000 0.157 0.000 0.677 184 D CB -1.481 39.379 40.800 0.100 0.000 1.049 184 D HN 0.188 nan 8.370 nan 0.000 0.427 185 F N 0.160 120.152 119.950 0.069 0.000 2.603 185 F HA 0.675 5.202 4.527 -0.000 0.000 0.317 185 F C -0.590 175.357 175.800 0.245 0.000 1.066 185 F CA -0.977 57.040 58.000 0.028 0.000 0.941 185 F CB 0.951 39.971 39.000 0.034 0.000 1.291 185 F HN -0.114 nan 8.300 nan 0.000 0.472 186 W N 3.715 124.810 121.300 -0.342 0.000 2.332 186 W HA 0.631 5.291 4.660 -0.000 0.000 0.351 186 W C -1.019 175.419 176.519 -0.136 0.000 1.195 186 W CA -1.014 56.203 57.345 -0.213 0.000 1.334 186 W CB 0.765 30.094 29.460 -0.218 0.000 1.206 186 W HN 0.272 nan 8.180 nan 0.000 0.637 187 L N 1.361 122.731 121.223 0.244 0.000 2.431 187 L HA 0.412 4.752 4.340 -0.000 0.000 0.266 187 L C -0.665 176.367 176.870 0.271 0.000 0.978 187 L CA -0.633 54.346 54.840 0.231 0.000 0.822 187 L CB 1.771 43.945 42.059 0.191 0.000 1.310 187 L HN 0.444 nan 8.230 nan 0.000 0.409 188 E N 5.868 126.249 120.200 0.301 0.000 2.489 188 E HA 0.331 4.681 4.350 -0.000 0.000 0.232 188 E C -2.509 174.264 176.600 0.289 0.000 0.990 188 E CA -1.809 54.785 56.400 0.324 0.000 0.768 188 E CB 0.964 30.877 29.700 0.356 0.000 1.270 188 E HN 0.400 nan 8.360 nan 0.000 0.423 189 P HA 0.007 nan 4.420 nan 0.000 0.271 189 P C -0.398 176.967 177.300 0.107 0.000 1.220 189 P CA 0.179 63.419 63.100 0.233 0.000 0.768 189 P CB 0.977 32.757 31.700 0.133 0.000 0.848 190 T N 1.876 116.466 114.554 0.060 0.000 2.993 190 T HA 0.653 5.002 4.350 -0.000 0.000 0.312 190 T C -0.896 173.858 174.700 0.089 0.000 1.115 190 T CA -0.098 62.001 62.100 -0.002 0.000 1.027 190 T CB 0.501 69.264 68.868 -0.175 0.000 1.116 190 T HN 0.662 nan 8.240 nan 0.000 0.464 191 G N 1.605 110.420 108.800 0.024 0.000 3.400 191 G HA2 0.438 4.398 3.960 -0.000 0.000 0.679 191 G HA3 0.438 4.398 3.960 -0.000 0.000 0.679 191 G C 0.760 175.636 174.900 -0.041 0.000 1.239 191 G CA 0.464 45.582 45.100 0.030 0.000 1.049 191 G HN 2.128 nan 8.290 nan 0.000 0.539 192 G N 0.382 109.172 108.800 -0.017 0.000 2.148 192 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 192 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 192 G C 0.624 175.511 174.900 -0.021 0.000 0.981 192 G CA 0.532 45.617 45.100 -0.024 0.000 0.670 192 G HN 1.571 nan 8.290 nan 0.000 0.528 193 I N 1.781 122.343 120.570 -0.013 0.000 2.496 193 I HA 0.461 4.630 4.170 -0.000 0.000 0.285 193 I C 0.475 176.614 176.117 0.037 0.000 1.080 193 I CA 0.042 61.356 61.300 0.022 0.000 1.404 193 I CB 0.807 38.843 38.000 0.060 0.000 1.403 193 I HN 0.408 nan 8.210 nan 0.000 0.539 194 D N 4.754 125.186 120.400 0.053 0.000 2.744 194 D HA 0.272 4.912 4.640 -0.000 0.000 0.304 194 D C 0.357 176.692 176.300 0.057 0.000 1.179 194 D CA -0.750 53.273 54.000 0.038 0.000 1.024 194 D CB 0.737 41.551 40.800 0.023 0.000 1.453 194 D HN 0.286 nan 8.370 nan 0.000 0.529 195 L N -0.639 120.600 121.223 0.027 0.000 2.275 195 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 195 L C 1.546 178.452 176.870 0.061 0.000 1.119 195 L CA 1.186 56.044 54.840 0.030 0.000 0.790 195 L CB -0.378 41.681 42.059 -0.001 0.000 0.919 195 L HN 0.381 nan 8.230 nan 0.000 0.443 196 E N 0.335 120.563 120.200 0.047 0.000 2.230 196 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 196 E C 1.504 178.133 176.600 0.048 0.000 0.987 196 E CA 0.825 57.249 56.400 0.040 0.000 0.841 196 E CB -0.086 29.628 29.700 0.022 0.000 0.783 196 E HN 0.577 nan 8.360 nan 0.000 0.481 197 N N -1.137 117.598 118.700 0.059 0.000 2.205 197 N HA -0.075 4.665 4.740 -0.000 0.000 0.201 197 N C 1.255 176.803 175.510 0.064 0.000 1.128 197 N CA -0.056 53.019 53.050 0.042 0.000 0.867 197 N CB -0.511 37.982 38.487 0.010 0.000 0.996 197 N HN 0.115 nan 8.380 nan 0.000 0.503 198 Y N 1.559 121.853 120.300 -0.009 0.000 2.145 198 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 198 Y C 2.076 177.983 175.900 0.011 0.000 1.145 198 Y CA 1.829 59.927 58.100 -0.004 0.000 1.148 198 Y CB -0.399 38.057 38.460 -0.006 0.000 0.981 198 Y HN 0.082 nan 8.280 nan 0.000 0.507 199 S N -0.015 115.677 115.700 -0.013 0.000 2.368 199 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 199 S C 1.948 176.475 174.600 -0.121 0.000 1.030 199 S CA 1.489 59.624 58.200 -0.107 0.000 0.999 199 S CB -0.424 62.790 63.200 0.023 0.000 0.844 199 S HN 0.642 nan 8.310 nan 0.000 0.459 200 E N 0.770 120.938 120.200 -0.052 0.000 2.077 200 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 200 E C 1.944 178.538 176.600 -0.010 0.000 0.989 200 E CA 1.012 57.400 56.400 -0.021 0.000 0.800 200 E CB -0.158 29.544 29.700 0.003 0.000 0.746 200 E HN 0.479 nan 8.360 nan 0.000 0.452 201 I N 0.515 121.056 120.570 -0.047 0.000 2.202 201 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 201 I C 2.484 178.622 176.117 0.035 0.000 1.091 201 I CA 0.503 61.803 61.300 -0.001 0.000 1.368 201 I CB -0.169 37.753 38.000 -0.131 0.000 1.058 201 I HN 0.237 nan 8.210 nan 0.000 0.410 202 L N 1.102 122.198 121.223 -0.212 0.000 2.046 202 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 202 L C 2.441 179.271 176.870 -0.067 0.000 1.077 202 L CA 1.897 56.614 54.840 -0.204 0.000 0.747 202 L CB -0.591 41.154 42.059 -0.523 0.000 0.896 202 L HN 0.082 nan 8.230 nan 0.000 0.432 203 K N -0.531 119.828 120.400 -0.068 0.000 2.148 203 K HA -0.146 4.173 4.320 -0.000 0.000 0.204 203 K C 2.083 178.684 176.600 0.002 0.000 1.050 203 K CA 1.418 57.689 56.287 -0.027 0.000 0.942 203 K CB -0.173 32.312 32.500 -0.025 0.000 0.724 203 K HN 0.382 nan 8.250 nan 0.000 0.446 204 I N 0.893 121.490 120.570 0.046 0.000 2.151 204 I HA -0.321 3.848 4.170 -0.000 0.000 0.243 204 I C 2.413 178.502 176.117 -0.048 0.000 1.080 204 I CA 1.495 62.812 61.300 0.030 0.000 1.339 204 I CB -0.340 37.740 38.000 0.134 0.000 1.039 204 I HN 0.251 nan 8.210 nan 0.000 0.409 205 A N 0.548 123.365 122.820 -0.005 0.000 1.930 205 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 205 A C 2.280 179.843 177.584 -0.034 0.000 1.175 205 A CA 1.179 53.187 52.037 -0.049 0.000 0.627 205 A CB -0.722 18.311 19.000 0.056 0.000 0.815 205 A HN 0.357 nan 8.150 nan 0.000 0.443 206 L N -0.466 120.747 121.223 -0.017 0.000 2.017 206 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 206 L C 2.116 178.969 176.870 -0.027 0.000 1.073 206 L CA 1.550 56.378 54.840 -0.021 0.000 0.745 206 L CB -0.671 41.379 42.059 -0.015 0.000 0.894 206 L HN 0.265 nan 8.230 nan 0.000 0.432 207 D N 0.182 120.565 120.400 -0.028 0.000 2.144 207 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 207 D C 2.187 178.463 176.300 -0.040 0.000 0.984 207 D CA 1.417 55.399 54.000 -0.030 0.000 0.834 207 D CB -0.068 40.717 40.800 -0.025 0.000 0.955 207 D HN 0.310 nan 8.370 nan 0.000 0.465 208 A N -0.208 122.578 122.820 -0.057 0.000 2.070 208 A HA 0.217 4.537 4.320 -0.000 0.000 0.220 208 A C 1.852 179.405 177.584 -0.053 0.000 1.159 208 A CA 1.698 53.693 52.037 -0.069 0.000 0.656 208 A CB -0.351 18.584 19.000 -0.108 0.000 0.800 208 A HN 0.327 nan 8.150 nan 0.000 0.453 209 G N -1.963 106.812 108.800 -0.041 0.000 2.131 209 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.223 209 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.223 209 G C 0.082 174.972 174.900 -0.018 0.000 0.990 209 G CA -0.055 45.027 45.100 -0.030 0.000 0.671 209 G HN 0.818 nan 8.290 nan 0.000 0.521 210 V N 1.181 121.084 119.914 -0.017 0.000 2.599 210 V HA 0.321 4.441 4.120 -0.000 0.000 0.300 210 V C 1.857 177.945 176.094 -0.010 0.000 1.034 210 V CA 1.224 63.533 62.300 0.015 0.000 1.115 210 V CB 1.333 33.167 31.823 0.018 0.000 0.934 210 V HN 0.542 nan 8.190 nan 0.000 0.485 211 S N 4.210 119.922 115.700 0.021 0.000 2.355 211 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 211 S C 0.766 175.190 174.600 -0.294 0.000 1.031 211 S CA 1.121 59.282 58.200 -0.066 0.000 0.993 211 S CB 0.046 63.285 63.200 0.066 0.000 0.859 211 S HN 0.762 nan 8.310 nan 0.000 0.453 212 K N 0.066 120.187 120.400 -0.466 0.000 2.464 212 K HA 0.606 4.926 4.320 -0.000 0.000 0.253 212 K C -1.612 174.802 176.600 -0.310 0.000 0.933 212 K CA -0.423 55.410 56.287 -0.757 0.000 0.801 212 K CB 2.169 33.540 32.500 -1.881 0.000 1.271 212 K HN 0.160 nan 8.250 nan 0.000 0.430 213 I N 3.292 123.822 120.570 -0.067 0.000 2.569 213 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 213 I C -0.723 175.519 176.117 0.207 0.000 1.088 213 I CA -0.622 60.742 61.300 0.107 0.000 1.047 213 I CB 1.939 39.996 38.000 0.094 0.000 1.237 213 I HN 0.443 nan 8.210 nan 0.000 0.421 214 I N 7.791 128.496 120.570 0.226 0.000 2.555 214 I HA 0.288 4.457 4.170 -0.000 0.000 0.275 214 I C -2.372 173.880 176.117 0.226 0.000 1.082 214 I CA -1.755 59.647 61.300 0.169 0.000 1.167 214 I CB 1.113 39.186 38.000 0.122 0.000 1.312 214 I HN 0.205 nan 8.210 nan 0.000 0.493 215 P HA 0.134 nan 4.420 nan 0.000 0.276 215 P C -0.972 176.429 177.300 0.168 0.000 1.230 215 P CA 0.043 63.291 63.100 0.246 0.000 0.776 215 P CB 0.611 32.504 31.700 0.321 0.000 0.888 216 H N 2.250 121.305 119.070 -0.025 0.000 2.476 216 H HA 0.519 5.075 4.556 -0.000 0.000 0.328 216 H C -0.215 174.945 175.328 -0.279 0.000 1.073 216 H CA -0.252 55.686 56.048 -0.183 0.000 1.229 216 H CB 0.421 29.945 29.762 -0.397 0.000 1.432 216 H HN 0.227 nan 8.280 nan 0.000 0.477 217 I N 4.449 124.975 120.570 -0.073 0.000 2.448 217 I HA 0.164 4.334 4.170 -0.000 0.000 0.281 217 I C -0.686 175.538 176.117 0.179 0.000 1.027 217 I CA -0.408 60.881 61.300 -0.018 0.000 1.111 217 I CB 0.446 38.438 38.000 -0.013 0.000 1.236 217 I HN 0.515 nan 8.210 nan 0.000 0.452 218 Y N 2.620 122.957 120.300 0.062 0.000 2.901 218 Y HA 0.084 4.634 4.550 -0.000 0.000 0.160 218 Y C 2.428 178.347 175.900 0.032 0.000 0.910 218 Y CA 0.253 58.380 58.100 0.046 0.000 1.697 218 Y CB -1.231 37.267 38.460 0.065 0.000 1.198 218 Y HN 0.510 nan 8.280 nan 0.000 0.416 219 S N 0.427 116.267 115.700 0.233 0.000 2.400 219 S HA -0.183 4.287 4.470 -0.000 0.000 0.232 219 S C 1.933 176.581 174.600 0.081 0.000 1.025 219 S CA 1.546 59.823 58.200 0.128 0.000 0.993 219 S CB -1.131 62.135 63.200 0.111 0.000 0.808 219 S HN 0.486 nan 8.310 nan 0.000 0.478 220 S N 2.455 118.198 115.700 0.071 0.000 2.474 220 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 220 S C 1.622 176.239 174.600 0.030 0.000 0.997 220 S CA 0.724 58.949 58.200 0.041 0.000 0.949 220 S CB -0.976 62.242 63.200 0.030 0.000 0.766 220 S HN 0.927 nan 8.310 nan 0.000 0.517 221 I N -2.400 118.193 120.570 0.038 0.000 4.009 221 I HA 0.547 4.717 4.170 -0.000 0.000 0.331 221 I C -0.374 175.757 176.117 0.024 0.000 1.462 221 I CA -0.632 60.680 61.300 0.020 0.000 1.117 221 I CB 0.139 38.141 38.000 0.003 0.000 1.091 221 I HN 0.048 nan 8.210 nan 0.000 0.410 222 I N 2.138 122.729 120.570 0.034 0.000 2.336 222 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 222 I C -0.429 175.698 176.117 0.017 0.000 0.991 222 I CA -0.443 60.872 61.300 0.025 0.000 1.227 222 I CB 1.413 39.431 38.000 0.030 0.000 1.366 222 I HN 0.082 nan 8.210 nan 0.000 0.466 223 D N 5.825 126.231 120.400 0.010 0.000 2.371 223 D HA 0.042 4.682 4.640 -0.000 0.000 0.256 223 D C 0.940 177.244 176.300 0.006 0.000 1.193 223 D CA 0.233 54.237 54.000 0.007 0.000 0.881 223 D CB 0.954 41.757 40.800 0.004 0.000 1.143 223 D HN 0.375 nan 8.370 nan 0.000 0.473 224 K N 2.817 123.221 120.400 0.007 0.000 2.217 224 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 224 K C 1.787 178.388 176.600 0.002 0.000 1.051 224 K CA 0.859 57.149 56.287 0.005 0.000 0.952 224 K CB 0.075 32.580 32.500 0.007 0.000 0.736 224 K HN 0.515 nan 8.250 nan 0.000 0.453 225 A N 1.349 124.170 122.820 0.001 0.000 1.873 225 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 225 A C 2.173 179.756 177.584 -0.002 0.000 1.186 225 A CA 2.167 54.204 52.037 -0.000 0.000 0.616 225 A CB -0.434 18.566 19.000 -0.000 0.000 0.823 225 A HN 0.371 nan 8.150 nan 0.000 0.442 226 S N -2.633 113.066 115.700 -0.001 0.000 2.470 226 S HA 0.379 4.848 4.470 -0.000 0.000 0.222 226 S C 1.558 176.157 174.600 -0.002 0.000 1.024 226 S CA 1.200 59.400 58.200 -0.001 0.000 0.931 226 S CB -0.100 63.101 63.200 0.002 0.000 0.791 226 S HN 1.947 nan 8.310 nan 0.000 0.513 227 G N 1.517 110.315 108.800 -0.002 0.000 2.162 227 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 227 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 227 G C -0.202 174.696 174.900 -0.004 0.000 0.976 227 G CA 0.184 45.280 45.100 -0.006 0.000 0.655 227 G HN 0.644 nan 8.290 nan 0.000 0.533 228 N N 0.619 119.321 118.700 0.003 0.000 2.518 228 N HA 0.434 5.174 4.740 -0.000 0.000 0.283 228 N C 0.099 175.614 175.510 0.008 0.000 1.119 228 N CA -0.153 52.902 53.050 0.009 0.000 0.983 228 N CB 0.657 39.151 38.487 0.013 0.000 1.139 228 N HN 0.075 nan 8.380 nan 0.000 0.465 229 T N 2.166 116.726 114.554 0.009 0.000 2.888 229 T HA 0.040 4.390 4.350 -0.000 0.000 0.301 229 T C 0.519 175.224 174.700 0.007 0.000 1.001 229 T CA 0.036 62.143 62.100 0.011 0.000 1.147 229 T CB 0.176 69.051 68.868 0.013 0.000 0.931 229 T HN 0.254 nan 8.240 nan 0.000 0.541 230 R N 4.744 125.245 120.500 0.002 0.000 2.351 230 R HA 0.092 4.432 4.340 -0.000 0.000 0.318 230 R C -1.634 174.661 176.300 -0.009 0.000 1.055 230 R CA -1.496 54.602 56.100 -0.003 0.000 0.968 230 R CB 0.345 30.642 30.300 -0.006 0.000 0.974 230 R HN 0.439 nan 8.270 nan 0.000 0.439 231 P HA -0.166 nan 4.420 nan 0.000 0.218 231 P C 0.877 178.163 177.300 -0.023 0.000 1.149 231 P CA 1.110 64.203 63.100 -0.012 0.000 0.817 231 P CB 0.251 31.948 31.700 -0.005 0.000 0.785 232 A N -0.031 122.776 122.820 -0.022 0.000 1.933 232 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 232 A C 1.910 179.471 177.584 -0.038 0.000 1.175 232 A CA 1.970 53.991 52.037 -0.027 0.000 0.628 232 A CB -1.294 17.694 19.000 -0.020 0.000 0.814 232 A HN 0.088 nan 8.150 nan 0.000 0.444 233 D N -0.447 119.930 120.400 -0.038 0.000 2.183 233 D HA -0.058 4.581 4.640 -0.000 0.000 0.203 233 D C 2.003 178.253 176.300 -0.083 0.000 0.969 233 D CA 1.113 55.080 54.000 -0.055 0.000 0.842 233 D CB -0.256 40.517 40.800 -0.044 0.000 0.957 233 D HN 0.232 nan 8.370 nan 0.000 0.484 234 V N 0.984 120.856 119.914 -0.069 0.000 2.358 234 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 234 V C 2.405 178.443 176.094 -0.093 0.000 1.047 234 V CA 1.408 63.657 62.300 -0.085 0.000 1.035 234 V CB -0.337 31.453 31.823 -0.054 0.000 0.658 234 V HN 0.136 nan 8.190 nan 0.000 0.452 235 R N -0.234 120.223 120.500 -0.072 0.000 2.091 235 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 235 R C 2.399 178.651 176.300 -0.081 0.000 1.136 235 R CA 1.810 57.868 56.100 -0.070 0.000 0.959 235 R CB -0.336 29.934 30.300 -0.051 0.000 0.856 235 R HN 0.452 nan 8.270 nan 0.000 0.437 236 Q N 0.996 120.747 119.800 -0.082 0.000 2.079 236 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 236 Q C 1.991 177.918 176.000 -0.123 0.000 0.974 236 Q CA 1.381 57.136 55.803 -0.081 0.000 0.840 236 Q CB -0.132 28.565 28.738 -0.069 0.000 0.898 236 Q HN 0.301 nan 8.270 nan 0.000 0.430 237 L N -0.318 120.784 121.223 -0.201 0.000 2.046 237 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 237 L C 2.248 178.977 176.870 -0.236 0.000 1.077 237 L CA 0.785 55.407 54.840 -0.365 0.000 0.747 237 L CB -0.554 41.214 42.059 -0.485 0.000 0.896 237 L HN 0.315 nan 8.230 nan 0.000 0.432 238 L N 0.119 121.241 121.223 -0.168 0.000 2.017 238 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 238 L C 1.566 178.340 176.870 -0.161 0.000 1.073 238 L CA 1.402 56.148 54.840 -0.157 0.000 0.745 238 L CB -0.343 41.637 42.059 -0.133 0.000 0.894 238 L HN 0.196 nan 8.230 nan 0.000 0.432 242 K N 1.343 121.623 120.400 -0.200 0.000 2.103 242 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 242 K C 2.175 178.781 176.600 0.010 0.000 1.048 242 K CA 1.122 57.303 56.287 -0.176 0.000 0.930 242 K CB -0.010 32.348 32.500 -0.237 0.000 0.716 242 K HN 0.219 nan 8.250 nan 0.000 0.444 243 Q N 0.406 120.208 119.800 0.003 0.000 2.224 243 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 243 Q C 2.007 178.027 176.000 0.035 0.000 0.970 243 Q CA 1.091 56.908 55.803 0.024 0.000 0.865 243 Q CB 0.101 28.851 28.738 0.020 0.000 0.922 243 Q HN 0.380 nan 8.270 nan 0.000 0.445 244 L N -0.663 120.584 121.223 0.040 0.000 2.416 244 L HA 0.068 4.408 4.340 -0.000 0.000 0.216 244 L C 0.460 177.360 176.870 0.049 0.000 1.098 244 L CA 0.110 54.970 54.840 0.033 0.000 0.840 244 L CB 0.690 42.757 42.059 0.013 0.000 0.981 244 L HN -0.191 nan 8.230 nan 0.000 0.462 245 V N 0.992 120.964 119.914 0.095 0.000 2.220 245 V HA 0.204 4.324 4.120 -0.000 0.000 0.265 245 V C 0.088 176.265 176.094 0.139 0.000 1.078 245 V CA -0.565 61.810 62.300 0.125 0.000 0.872 245 V CB 0.474 32.431 31.823 0.222 0.000 1.121 245 V HN 0.164 nan 8.190 nan 0.000 0.460 246 K N 0.000 120.441 120.400 0.068 0.000 2.780 246 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 246 K CA 0.000 56.318 56.287 0.052 0.000 0.838 246 K CB 0.000 32.521 32.500 0.036 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543