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 1byi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.255 58.200 0.091 0.000 1.107 1 S CB 0.000 63.228 63.200 0.047 0.000 0.593 2 K N 0.668 120.974 120.400 -0.157 0.000 2.527 2 K HA 0.574 4.898 4.320 0.008 0.000 0.260 2 K C -1.390 174.824 176.600 -0.643 0.000 0.937 2 K CA -0.511 55.509 56.287 -0.445 0.000 0.826 2 K CB 2.406 34.598 32.500 -0.512 0.000 1.359 2 K HN 0.929 nan 8.250 nan 0.000 0.434 3 R N 0.968 120.958 120.500 -0.851 0.000 2.651 3 R HA 0.632 4.976 4.340 0.008 0.000 0.278 3 R C -1.251 174.431 176.300 -1.031 0.000 1.010 3 R CA -0.961 54.716 56.100 -0.705 0.000 0.896 3 R CB 1.208 31.292 30.300 -0.359 0.000 1.211 3 R HN 0.476 nan 8.270 nan 0.000 0.456 4 Y N 1.117 121.256 120.300 -0.269 0.000 2.534 4 Y HA 0.456 5.011 4.550 0.008 0.000 0.345 4 Y C -1.055 174.872 175.900 0.045 0.000 1.031 4 Y CA -1.163 56.858 58.100 -0.132 0.000 1.022 4 Y CB 2.235 40.563 38.460 -0.220 0.000 1.292 4 Y HN 0.598 nan 8.280 nan 0.000 0.459 5 F N 2.749 122.783 119.950 0.139 0.000 2.415 5 F HA 0.734 5.266 4.527 0.008 0.000 0.348 5 F C -1.013 174.871 175.800 0.141 0.000 1.119 5 F CA -1.088 57.000 58.000 0.146 0.000 1.069 5 F CB 0.811 39.912 39.000 0.168 0.000 1.124 5 F HN 0.208 nan 8.300 nan 0.000 0.472 6 V N 5.416 124.982 119.914 -0.580 0.000 2.398 6 V HA 0.498 4.622 4.120 0.008 0.000 0.286 6 V C -0.064 175.646 176.094 -0.640 0.000 1.026 6 V CA -0.392 61.666 62.300 -0.402 0.000 0.868 6 V CB 1.437 33.131 31.823 -0.216 0.000 0.982 6 V HN 0.875 nan 8.190 nan 0.000 0.443 7 T N 3.245 117.645 114.554 -0.257 0.000 2.906 7 T HA 0.745 5.100 4.350 0.008 0.000 0.295 7 T C -0.046 174.635 174.700 -0.031 0.000 1.061 7 T CA -0.038 61.993 62.100 -0.114 0.000 1.000 7 T CB 1.706 70.692 68.868 0.196 0.000 1.103 7 T HN 0.933 nan 8.240 nan 0.000 0.486 8 G N 0.737 109.527 108.800 -0.017 0.000 2.441 8 G HA2 0.461 4.425 3.960 0.008 0.000 0.334 8 G HA3 0.461 4.425 3.960 0.008 0.000 0.334 8 G C 1.178 176.079 174.900 0.003 0.000 1.161 8 G CA -0.005 45.095 45.100 -0.000 0.000 0.935 8 G HN 0.868 nan 8.290 nan 0.000 0.488 9 T N -1.716 112.842 114.554 0.007 0.000 2.821 9 T HA 0.007 4.362 4.350 0.008 0.000 0.267 9 T C 0.519 175.160 174.700 -0.099 0.000 1.046 9 T CA 1.537 63.629 62.100 -0.013 0.000 1.139 9 T CB 0.040 68.939 68.868 0.052 0.000 0.871 9 T HN 0.483 nan 8.240 nan 0.000 0.454 10 D N 0.425 120.790 120.400 -0.059 0.000 2.626 10 D HA 0.307 4.952 4.640 0.008 0.000 0.278 10 D C -0.729 175.556 176.300 -0.025 0.000 1.211 10 D CA -0.162 53.783 54.000 -0.091 0.000 0.903 10 D CB 1.635 42.411 40.800 -0.041 0.000 1.408 10 D HN 0.250 nan 8.370 nan 0.000 0.454 11 T N 0.027 114.571 114.554 -0.017 0.000 2.872 11 T HA 0.013 4.368 4.350 0.008 0.000 0.292 11 T C 0.696 175.407 174.700 0.018 0.000 1.036 11 T CA 0.925 63.028 62.100 0.005 0.000 1.136 11 T CB 0.265 69.139 68.868 0.010 0.000 1.052 11 T HN 0.585 nan 8.240 nan 0.000 0.512 12 E N 0.746 120.959 120.200 0.022 0.000 2.476 12 E HA -0.235 4.119 4.350 0.008 0.000 0.251 12 E C 0.332 176.956 176.600 0.040 0.000 1.130 12 E CA 0.744 57.163 56.400 0.031 0.000 0.736 12 E CB -1.568 28.153 29.700 0.035 0.000 1.298 12 E HN 1.115 nan 8.360 nan 0.000 0.400 13 V N -2.178 117.759 119.914 0.037 0.000 3.633 13 V HA 0.423 4.547 4.120 0.008 0.000 0.283 13 V C 1.347 177.468 176.094 0.045 0.000 1.305 13 V CA 0.914 63.243 62.300 0.048 0.000 1.153 13 V CB 0.113 31.965 31.823 0.050 0.000 0.950 13 V HN 0.759 nan 8.190 nan 0.000 0.432 14 G N 1.404 110.225 108.800 0.035 0.000 2.246 14 G HA2 -0.367 3.598 3.960 0.008 0.000 0.273 14 G HA3 -0.367 3.598 3.960 0.008 0.000 0.273 14 G C 0.783 175.694 174.900 0.018 0.000 1.055 14 G CA 0.813 45.929 45.100 0.028 0.000 0.851 14 G HN 0.713 nan 8.290 nan 0.000 0.500 15 K N -0.708 119.697 120.400 0.008 0.000 2.044 15 K HA -0.149 4.176 4.320 0.008 0.000 0.210 15 K C 2.478 179.071 176.600 -0.012 0.000 1.049 15 K CA 2.180 58.461 56.287 -0.009 0.000 0.927 15 K CB -0.309 32.171 32.500 -0.034 0.000 0.713 15 K HN 0.368 nan 8.250 nan 0.000 0.443 16 T N 0.638 115.187 114.554 -0.008 0.000 2.867 16 T HA -0.079 4.275 4.350 0.008 0.000 0.268 16 T C 1.847 176.554 174.700 0.012 0.000 1.057 16 T CA 1.114 63.214 62.100 -0.000 0.000 1.136 16 T CB -0.085 68.786 68.868 0.005 0.000 0.874 16 T HN 0.016 nan 8.240 nan 0.000 0.466 17 V N 1.818 121.739 119.914 0.012 0.000 2.287 17 V HA -0.232 3.892 4.120 0.008 0.000 0.248 17 V C 2.890 178.996 176.094 0.021 0.000 1.053 17 V CA 1.904 64.213 62.300 0.014 0.000 1.027 17 V CB -1.166 30.662 31.823 0.008 0.000 0.646 17 V HN 0.550 nan 8.190 nan 0.000 0.447 18 A N -0.762 122.070 122.820 0.019 0.000 1.898 18 A HA -0.193 4.132 4.320 0.008 0.000 0.216 18 A C 2.475 180.078 177.584 0.032 0.000 1.181 18 A CA 2.107 54.158 52.037 0.024 0.000 0.620 18 A CB -0.682 18.331 19.000 0.022 0.000 0.819 18 A HN 0.508 nan 8.150 nan 0.000 0.442 19 S N -0.774 114.942 115.700 0.028 0.000 2.370 19 S HA -0.217 4.257 4.470 0.008 0.000 0.226 19 S C 1.943 176.585 174.600 0.070 0.000 1.033 19 S CA 1.530 59.760 58.200 0.050 0.000 1.011 19 S CB -0.703 62.515 63.200 0.029 0.000 0.852 19 S HN 0.727 nan 8.310 nan 0.000 0.457 20 C N 1.574 120.903 119.300 0.048 0.000 2.446 20 C HA 0.053 4.517 4.460 0.008 0.000 0.277 20 C C 3.048 178.057 174.990 0.032 0.000 1.275 20 C CA 0.342 59.386 59.018 0.043 0.000 1.727 20 C CB -1.564 26.195 27.740 0.033 0.000 2.010 20 C HN 0.677 nan 8.230 nan 0.000 0.486 21 A N 0.508 123.349 122.820 0.035 0.000 1.902 21 A HA -0.129 4.195 4.320 0.008 0.000 0.217 21 A C 2.103 179.687 177.584 0.001 0.000 1.181 21 A CA 1.542 53.597 52.037 0.030 0.000 0.623 21 A CB -0.638 18.398 19.000 0.060 0.000 0.818 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 L N -0.784 120.454 121.223 0.026 0.000 2.012 22 L HA -0.213 4.132 4.340 0.008 0.000 0.210 22 L C 2.630 179.444 176.870 -0.093 0.000 1.073 22 L CA 1.349 56.206 54.840 0.029 0.000 0.748 22 L CB -0.539 41.620 42.059 0.168 0.000 0.891 22 L HN 0.378 nan 8.230 nan 0.000 0.431 23 L N -0.934 120.291 121.223 0.003 0.000 2.042 23 L HA -0.269 4.075 4.340 0.008 0.000 0.210 23 L C 2.735 179.512 176.870 -0.156 0.000 1.076 23 L CA 1.372 56.174 54.840 -0.063 0.000 0.749 23 L CB -0.442 41.663 42.059 0.077 0.000 0.893 23 L HN 0.342 nan 8.230 nan 0.000 0.432 24 Q N -0.622 119.124 119.800 -0.090 0.000 2.084 24 Q HA -0.202 4.142 4.340 0.008 0.000 0.202 24 Q C 2.427 178.345 176.000 -0.136 0.000 0.978 24 Q CA 1.615 57.365 55.803 -0.089 0.000 0.844 24 Q CB -0.281 28.427 28.738 -0.052 0.000 0.898 24 Q HN 0.576 nan 8.270 nan 0.000 0.426 25 A N 0.987 123.710 122.820 -0.161 0.000 1.933 25 A HA -0.127 4.198 4.320 0.008 0.000 0.218 25 A C 2.267 179.701 177.584 -0.251 0.000 1.175 25 A CA 1.579 53.513 52.037 -0.173 0.000 0.628 25 A CB -0.731 18.183 19.000 -0.143 0.000 0.814 25 A HN 0.404 nan 8.150 nan 0.000 0.444 26 A N -0.148 122.382 122.820 -0.484 0.000 1.898 26 A HA -0.144 4.180 4.320 0.008 0.000 0.216 26 A C 2.127 179.561 177.584 -0.250 0.000 1.181 26 A CA 1.926 53.560 52.037 -0.671 0.000 0.620 26 A CB -0.437 17.416 19.000 -1.912 0.000 0.819 26 A HN 0.569 nan 8.150 nan 0.000 0.442 27 K N -0.153 120.124 120.400 -0.205 0.000 2.057 27 K HA -0.092 4.232 4.320 0.008 0.000 0.207 27 K C 2.098 178.650 176.600 -0.080 0.000 1.049 27 K CA 1.286 57.520 56.287 -0.089 0.000 0.931 27 K CB -0.356 32.104 32.500 -0.066 0.000 0.714 27 K HN 0.334 nan 8.250 nan 0.000 0.440 28 A N 0.906 123.669 122.820 -0.095 0.000 1.972 28 A HA -0.077 4.248 4.320 0.008 0.000 0.219 28 A C 2.202 179.737 177.584 -0.082 0.000 1.169 28 A CA 1.766 53.753 52.037 -0.082 0.000 0.635 28 A CB -0.634 18.315 19.000 -0.085 0.000 0.810 28 A HN 0.492 nan 8.150 nan 0.000 0.446 29 A N -2.063 120.707 122.820 -0.083 0.000 2.206 29 A HA 0.395 4.720 4.320 0.008 0.000 0.211 29 A C 1.758 179.229 177.584 -0.188 0.000 1.158 29 A CA 1.330 53.311 52.037 -0.093 0.000 0.761 29 A CB -0.730 18.265 19.000 -0.009 0.000 0.801 29 A HN 1.865 nan 8.150 nan 0.000 0.473 30 G N -2.843 105.860 108.800 -0.162 0.000 2.148 30 G HA2 -0.219 3.746 3.960 0.008 0.000 0.203 30 G HA3 -0.219 3.746 3.960 0.008 0.000 0.203 30 G C -0.075 174.698 174.900 -0.212 0.000 0.993 30 G CA -0.024 44.965 45.100 -0.185 0.000 0.661 30 G HN 0.351 nan 8.290 nan 0.000 0.518 31 Y N 0.489 120.746 120.300 -0.072 0.000 2.326 31 Y HA 0.580 5.134 4.550 0.008 0.000 0.333 31 Y C 1.463 177.366 175.900 0.006 0.000 1.240 31 Y CA -0.249 57.842 58.100 -0.015 0.000 1.365 31 Y CB 0.576 39.004 38.460 -0.054 0.000 1.289 31 Y HN 0.078 nan 8.280 nan 0.000 0.548 32 R N 1.372 122.018 120.500 0.244 0.000 2.205 32 R HA 0.265 4.609 4.340 0.008 0.000 0.342 32 R C -0.320 176.111 176.300 0.219 0.000 1.058 32 R CA -0.419 55.783 56.100 0.170 0.000 0.904 32 R CB 0.222 30.601 30.300 0.131 0.000 1.089 32 R HN 0.697 nan 8.270 nan 0.000 0.471 33 T N -0.711 113.953 114.554 0.183 0.000 2.925 33 T HA 0.803 5.157 4.350 0.008 0.000 0.285 33 T C -0.197 174.618 174.700 0.192 0.000 1.021 33 T CA -0.906 61.336 62.100 0.236 0.000 1.042 33 T CB 2.078 71.046 68.868 0.168 0.000 1.037 33 T HN 0.511 nan 8.240 nan 0.000 0.481 34 A N 1.024 123.983 122.820 0.230 0.000 2.488 34 A HA 0.828 5.153 4.320 0.008 0.000 0.298 34 A C 0.040 177.750 177.584 0.209 0.000 1.044 34 A CA -0.648 51.493 52.037 0.173 0.000 0.693 34 A CB 1.402 20.474 19.000 0.120 0.000 1.272 34 A HN 1.338 nan 8.150 nan 0.000 0.402 35 G N -0.092 108.817 108.800 0.182 0.000 2.400 35 G HA2 0.542 4.506 3.960 0.008 0.000 0.301 35 G HA3 0.542 4.506 3.960 0.008 0.000 0.301 35 G C -1.335 173.707 174.900 0.236 0.000 1.154 35 G CA -0.270 44.944 45.100 0.191 0.000 0.852 35 G HN 0.929 nan 8.290 nan 0.000 0.511 36 Y N 0.814 121.158 120.300 0.073 0.000 2.354 36 Y HA 0.537 5.092 4.550 0.008 0.000 0.330 36 Y C -0.425 175.520 175.900 0.075 0.000 1.011 36 Y CA -1.528 56.613 58.100 0.068 0.000 1.099 36 Y CB 2.161 40.690 38.460 0.115 0.000 1.179 36 Y HN 0.431 nan 8.280 nan 0.000 0.442 37 K N 9.185 129.421 120.400 -0.275 0.000 2.624 37 K HA 0.356 4.681 4.320 0.008 0.000 0.200 37 K C -2.317 174.041 176.600 -0.404 0.000 1.036 37 K CA -2.041 54.087 56.287 -0.265 0.000 1.029 37 K CB 1.213 33.647 32.500 -0.110 0.000 1.317 37 K HN 0.319 nan 8.250 nan 0.000 0.555 38 P HA -0.121 nan 4.420 nan 0.000 0.216 38 P C 0.187 177.452 177.300 -0.058 0.000 1.150 38 P CA 0.654 63.445 63.100 -0.515 0.000 0.837 38 P CB 0.310 31.650 31.700 -0.600 0.000 0.786 39 V N -0.211 119.729 119.914 0.044 0.000 2.540 39 V HA 0.692 4.817 4.120 0.008 0.000 0.302 39 V C -0.167 176.029 176.094 0.170 0.000 1.035 39 V CA -0.868 61.531 62.300 0.165 0.000 0.873 39 V CB 1.676 33.580 31.823 0.134 0.000 0.992 39 V HN 0.125 nan 8.190 nan 0.000 0.428 40 A N 3.428 126.371 122.820 0.206 0.000 2.455 40 A HA 0.934 5.259 4.320 0.008 0.000 0.300 40 A C -0.387 177.356 177.584 0.266 0.000 1.040 40 A CA -0.367 51.778 52.037 0.179 0.000 0.697 40 A CB 2.051 21.128 19.000 0.128 0.000 1.265 40 A HN 1.120 nan 8.150 nan 0.000 0.407 41 S N 0.597 116.420 115.700 0.205 0.000 2.548 41 S HA 0.848 5.323 4.470 0.008 0.000 0.286 41 S C 0.080 174.756 174.600 0.126 0.000 1.098 41 S CA -0.163 58.160 58.200 0.206 0.000 0.930 41 S CB 1.468 64.768 63.200 0.166 0.000 1.070 41 S HN 2.682 nan 8.310 nan 0.000 0.480 42 G N 1.399 110.267 108.800 0.114 0.000 2.858 42 G HA2 0.171 4.136 3.960 0.008 0.000 0.266 42 G HA3 0.171 4.136 3.960 0.008 0.000 0.266 42 G C -0.426 174.516 174.900 0.071 0.000 1.023 42 G CA -0.317 44.828 45.100 0.076 0.000 1.172 42 G HN 1.183 nan 8.290 nan 0.000 0.523 43 S N 0.673 116.409 115.700 0.061 0.000 2.579 43 S HA 0.769 5.244 4.470 0.008 0.000 0.272 43 S C -0.650 173.959 174.600 0.016 0.000 1.141 43 S CA -1.014 57.211 58.200 0.041 0.000 0.843 43 S CB 2.245 65.475 63.200 0.049 0.000 1.122 43 S HN 0.599 nan 8.310 nan 0.000 0.468 44 E N 1.716 121.912 120.200 -0.008 0.000 2.202 44 E HA 0.381 4.735 4.350 0.008 0.000 0.272 44 E C -0.475 176.102 176.600 -0.038 0.000 0.951 44 E CA -0.921 55.469 56.400 -0.018 0.000 0.813 44 E CB 0.853 30.540 29.700 -0.021 0.000 1.151 44 E HN 0.544 nan 8.360 nan 0.000 0.398 45 K N 0.351 120.733 120.400 -0.030 0.000 2.270 45 K HA 0.443 4.767 4.320 0.008 0.000 0.276 45 K C -0.203 176.367 176.600 -0.050 0.000 1.023 45 K CA -0.439 55.825 56.287 -0.039 0.000 0.955 45 K CB 0.760 33.246 32.500 -0.024 0.000 0.975 45 K HN 0.575 nan 8.250 nan 0.000 0.471 46 T N -1.236 113.280 114.554 -0.063 0.000 2.812 46 T HA 0.357 4.711 4.350 0.008 0.000 0.294 46 T C -2.212 172.456 174.700 -0.053 0.000 1.159 46 T CA -1.624 60.438 62.100 -0.063 0.000 1.008 46 T CB 1.452 70.265 68.868 -0.091 0.000 1.289 46 T HN 0.356 nan 8.240 nan 0.000 0.514 47 P HA 0.113 nan 4.420 nan 0.000 0.226 47 P C 0.754 178.032 177.300 -0.037 0.000 1.153 47 P CA 0.718 63.797 63.100 -0.034 0.000 0.777 47 P CB 0.099 31.783 31.700 -0.027 0.000 0.794 48 E N -0.817 119.352 120.200 -0.051 0.000 2.474 48 E HA 0.323 4.677 4.350 0.008 0.000 0.195 48 E C 0.966 177.527 176.600 -0.065 0.000 1.039 48 E CA 0.239 56.608 56.400 -0.053 0.000 0.881 48 E CB 0.125 29.790 29.700 -0.059 0.000 0.970 48 E HN 0.155 nan 8.360 nan 0.000 0.486 49 G N 1.152 109.909 108.800 -0.071 0.000 2.422 49 G HA2 -0.166 3.798 3.960 0.008 0.000 0.607 49 G HA3 -0.166 3.798 3.960 0.008 0.000 0.607 49 G C -0.787 174.047 174.900 -0.109 0.000 1.270 49 G CA -1.044 44.012 45.100 -0.073 0.000 0.992 49 G HN 0.052 nan 8.290 nan 0.000 0.499 50 L N 0.539 121.705 121.223 -0.096 0.000 2.439 50 L HA 0.567 4.911 4.340 0.008 0.000 0.269 50 L C 0.692 177.444 176.870 -0.197 0.000 1.179 50 L CA -0.347 54.433 54.840 -0.100 0.000 0.828 50 L CB 0.536 42.565 42.059 -0.050 0.000 1.106 50 L HN 0.469 nan 8.230 nan 0.000 0.467 51 R N 2.377 122.754 120.500 -0.205 0.000 2.538 51 R HA 0.266 4.611 4.340 0.008 0.000 0.292 51 R C -0.953 175.305 176.300 -0.069 0.000 1.008 51 R CA -0.669 55.228 56.100 -0.339 0.000 0.896 51 R CB 1.780 31.826 30.300 -0.424 0.000 1.187 51 R HN 0.606 nan 8.270 nan 0.000 0.440 52 N N 0.834 119.594 118.700 0.100 0.000 2.455 52 N HA 0.075 4.820 4.740 0.008 0.000 0.280 52 N C 0.126 175.715 175.510 0.132 0.000 1.055 52 N CA -0.003 53.127 53.050 0.133 0.000 0.961 52 N CB 1.280 39.870 38.487 0.172 0.000 1.121 52 N HN 0.334 nan 8.380 nan 0.000 0.476 53 S N 2.650 118.397 115.700 0.079 0.000 2.383 53 S HA -0.107 4.367 4.470 0.008 0.000 0.227 53 S C 0.853 175.498 174.600 0.074 0.000 1.026 53 S CA 0.863 59.103 58.200 0.066 0.000 0.981 53 S CB 0.010 63.235 63.200 0.041 0.000 0.818 53 S HN 0.646 nan 8.310 nan 0.000 0.472 54 D N 1.846 122.287 120.400 0.068 0.000 2.117 54 D HA 0.038 4.683 4.640 0.008 0.000 0.198 54 D C 2.156 178.493 176.300 0.062 0.000 0.982 54 D CA 1.166 55.197 54.000 0.052 0.000 0.828 54 D CB -0.457 40.363 40.800 0.033 0.000 0.967 54 D HN 0.389 nan 8.370 nan 0.000 0.464 55 A N 0.756 123.629 122.820 0.089 0.000 1.933 55 A HA -0.107 4.218 4.320 0.008 0.000 0.218 55 A C 2.386 180.047 177.584 0.128 0.000 1.175 55 A CA 0.811 52.889 52.037 0.069 0.000 0.628 55 A CB -0.759 18.269 19.000 0.047 0.000 0.814 55 A HN 0.190 nan 8.150 nan 0.000 0.444 56 L N -0.754 120.599 121.223 0.217 0.000 2.042 56 L HA -0.225 4.119 4.340 0.008 0.000 0.210 56 L C 3.105 180.040 176.870 0.108 0.000 1.076 56 L CA 1.104 56.059 54.840 0.191 0.000 0.749 56 L CB -0.558 41.587 42.059 0.143 0.000 0.893 56 L HN 0.446 nan 8.230 nan 0.000 0.432 57 A N 0.142 123.010 122.820 0.080 0.000 1.902 57 A HA -0.169 4.156 4.320 0.008 0.000 0.217 57 A C 2.245 179.864 177.584 0.058 0.000 1.181 57 A CA 1.466 53.537 52.037 0.057 0.000 0.623 57 A CB -0.694 18.331 19.000 0.043 0.000 0.818 57 A HN 0.363 nan 8.150 nan 0.000 0.443 58 L N -0.914 120.344 121.223 0.060 0.000 2.046 58 L HA -0.242 4.103 4.340 0.008 0.000 0.208 58 L C 2.904 179.816 176.870 0.070 0.000 1.077 58 L CA 1.794 56.673 54.840 0.065 0.000 0.747 58 L CB -0.597 41.497 42.059 0.059 0.000 0.896 58 L HN 0.604 nan 8.230 nan 0.000 0.432 59 Q N 0.597 120.438 119.800 0.067 0.000 2.061 59 Q HA -0.242 4.103 4.340 0.008 0.000 0.204 59 Q C 2.347 178.388 176.000 0.069 0.000 0.984 59 Q CA 1.763 57.608 55.803 0.071 0.000 0.846 59 Q CB 0.044 28.840 28.738 0.096 0.000 0.902 59 Q HN 0.409 nan 8.270 nan 0.000 0.421 60 R N -0.051 120.490 120.500 0.067 0.000 2.148 60 R HA -0.006 4.339 4.340 0.008 0.000 0.227 60 R C 1.463 177.789 176.300 0.044 0.000 1.103 60 R CA 1.161 57.292 56.100 0.052 0.000 0.983 60 R CB -0.031 30.296 30.300 0.046 0.000 0.874 60 R HN 0.325 nan 8.270 nan 0.000 0.451 61 N N 0.271 119.000 118.700 0.048 0.000 2.322 61 N HA 0.058 4.803 4.740 0.008 0.000 0.194 61 N C -0.467 175.074 175.510 0.052 0.000 1.126 61 N CA 0.176 53.251 53.050 0.042 0.000 0.845 61 N CB 0.683 39.195 38.487 0.041 0.000 0.976 61 N HN 0.008 nan 8.380 nan 0.000 0.475 62 S N 0.092 115.830 115.700 0.064 0.000 2.565 62 S HA 0.076 4.551 4.470 0.008 0.000 0.274 62 S C 1.495 176.128 174.600 0.056 0.000 1.309 62 S CA -0.613 57.632 58.200 0.076 0.000 1.043 62 S CB 1.681 64.932 63.200 0.085 0.000 0.939 62 S HN 0.346 nan 8.310 nan 0.000 0.504 63 S N 2.731 118.466 115.700 0.057 0.000 2.436 63 S HA 0.087 4.562 4.470 0.008 0.000 0.228 63 S C 0.565 175.192 174.600 0.044 0.000 1.014 63 S CA 0.187 58.412 58.200 0.041 0.000 0.950 63 S CB -0.510 62.712 63.200 0.037 0.000 0.784 63 S HN 0.567 nan 8.310 nan 0.000 0.504 64 L N 1.808 123.065 121.223 0.057 0.000 2.417 64 L HA 0.305 4.650 4.340 0.008 0.000 0.268 64 L C 0.631 177.529 176.870 0.046 0.000 1.158 64 L CA -0.344 54.526 54.840 0.050 0.000 0.819 64 L CB 0.492 42.586 42.059 0.058 0.000 1.112 64 L HN 0.292 nan 8.230 nan 0.000 0.458 65 Q N 3.352 123.175 119.800 0.039 0.000 2.402 65 Q HA 0.372 4.717 4.340 0.008 0.000 0.238 65 Q C -1.265 174.759 176.000 0.040 0.000 1.126 65 Q CA -0.195 55.631 55.803 0.038 0.000 0.904 65 Q CB 0.374 29.130 28.738 0.032 0.000 1.357 65 Q HN 0.476 nan 8.270 nan 0.000 0.491 66 L N 3.079 124.330 121.223 0.046 0.000 2.325 66 L HA 0.440 4.784 4.340 0.008 0.000 0.278 66 L C -0.096 176.806 176.870 0.053 0.000 1.023 66 L CA -1.088 53.778 54.840 0.044 0.000 0.811 66 L CB 1.541 43.627 42.059 0.045 0.000 1.249 66 L HN 0.520 nan 8.230 nan 0.000 0.431 67 D N 0.492 120.921 120.400 0.048 0.000 2.372 67 D HA -0.039 4.606 4.640 0.008 0.000 0.243 67 D C 0.528 176.877 176.300 0.081 0.000 1.121 67 D CA -0.046 53.996 54.000 0.070 0.000 0.898 67 D CB 1.282 42.116 40.800 0.056 0.000 1.202 67 D HN 0.457 nan 8.370 nan 0.000 0.428 68 Y N 1.943 122.256 120.300 0.022 0.000 2.128 68 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 68 Y C 2.194 178.109 175.900 0.025 0.000 1.154 68 Y CA 2.349 60.463 58.100 0.023 0.000 1.149 68 Y CB -0.127 38.339 38.460 0.009 0.000 0.976 68 Y HN 0.489 nan 8.280 nan 0.000 0.505 69 A N -1.104 121.753 122.820 0.062 0.000 2.015 69 A HA -0.144 4.181 4.320 0.008 0.000 0.219 69 A C 2.152 179.700 177.584 -0.060 0.000 1.163 69 A CA 1.958 53.986 52.037 -0.016 0.000 0.646 69 A CB -1.147 17.875 19.000 0.036 0.000 0.806 69 A HN 0.529 nan 8.150 nan 0.000 0.448 70 T N -0.491 114.046 114.554 -0.029 0.000 2.821 70 T HA -0.089 4.265 4.350 0.008 0.000 0.267 70 T C 1.835 176.572 174.700 0.063 0.000 1.046 70 T CA 1.538 63.642 62.100 0.007 0.000 1.139 70 T CB -0.277 68.594 68.868 0.005 0.000 0.871 70 T HN 0.186 nan 8.240 nan 0.000 0.454 71 V N 1.544 121.438 119.914 -0.034 0.000 2.379 71 V HA 0.021 4.146 4.120 0.008 0.000 0.245 71 V C 1.169 177.209 176.094 -0.089 0.000 1.044 71 V CA 1.017 63.312 62.300 -0.009 0.000 1.036 71 V CB -0.362 31.378 31.823 -0.140 0.000 0.664 71 V HN 0.569 nan 8.190 nan 0.000 0.453 72 N N 0.197 118.704 118.700 -0.321 0.000 2.675 72 N HA 0.165 4.909 4.740 0.008 0.000 0.254 72 N C -2.253 173.140 175.510 -0.194 0.000 1.224 72 N CA -1.098 51.768 53.050 -0.306 0.000 0.777 72 N CB 2.134 40.365 38.487 -0.427 0.000 1.256 72 N HN 0.077 nan 8.380 nan 0.000 0.531 73 P HA -0.030 nan 4.420 nan 0.000 0.222 73 P C -0.540 176.575 177.300 -0.309 0.000 1.153 73 P CA 0.826 63.803 63.100 -0.206 0.000 0.798 73 P CB 0.167 31.718 31.700 -0.248 0.000 0.796 74 Y N 0.184 120.411 120.300 -0.120 0.000 2.356 74 Y HA 0.376 4.931 4.550 0.007 0.000 0.334 74 Y C 0.353 176.070 175.900 -0.306 0.000 0.958 74 Y CA -0.300 57.661 58.100 -0.232 0.000 1.196 74 Y CB 1.135 39.525 38.460 -0.116 0.000 1.137 74 Y HN -0.297 nan 8.280 nan 0.000 0.485 75 T N 4.786 119.144 114.554 -0.327 0.000 2.840 75 T HA 0.555 4.909 4.350 0.008 0.000 0.287 75 T C -0.975 173.448 174.700 -0.461 0.000 0.991 75 T CA -0.669 61.306 62.100 -0.209 0.000 0.964 75 T CB 0.347 69.215 68.868 0.000 0.000 0.954 75 T HN 0.150 nan 8.240 nan 0.000 0.438 76 F N 0.952 120.954 119.950 0.086 0.000 2.508 76 F HA 0.648 5.179 4.527 0.007 0.000 0.325 76 F C 1.228 177.052 175.800 0.040 0.000 1.090 76 F CA -1.274 56.759 58.000 0.055 0.000 0.945 76 F CB 1.405 40.427 39.000 0.037 0.000 1.156 76 F HN 0.660 nan 8.300 nan 0.000 0.463 77 A N 1.204 124.127 122.820 0.170 0.000 1.854 77 A HA -0.071 4.253 4.320 0.008 0.000 0.214 77 A C 0.946 178.585 177.584 0.091 0.000 1.192 77 A CA 0.633 52.729 52.037 0.098 0.000 0.611 77 A CB -0.557 18.482 19.000 0.066 0.000 0.832 77 A HN 0.756 nan 8.150 nan 0.000 0.442 78 E N 1.420 121.675 120.200 0.092 0.000 2.344 78 E HA 0.126 4.481 4.350 0.008 0.000 0.270 78 E C -2.349 174.284 176.600 0.055 0.000 1.021 78 E CA -2.079 54.354 56.400 0.055 0.000 0.887 78 E CB 0.707 30.426 29.700 0.031 0.000 0.997 78 E HN 0.178 nan 8.360 nan 0.000 0.429 79 P HA 0.072 nan 4.420 nan 0.000 0.231 79 P C -0.881 176.432 177.300 0.022 0.000 1.811 79 P CA 0.025 63.148 63.100 0.039 0.000 1.051 79 P CB 0.458 32.179 31.700 0.035 0.000 1.951 80 T N -0.129 114.430 114.554 0.008 0.000 2.812 80 T HA 0.328 4.683 4.350 0.008 0.000 0.294 80 T C -0.639 174.042 174.700 -0.031 0.000 1.159 80 T CA -0.476 61.614 62.100 -0.017 0.000 1.008 80 T CB 1.375 70.216 68.868 -0.046 0.000 1.289 80 T HN -0.019 nan 8.240 nan 0.000 0.514 81 S N 1.930 117.613 115.700 -0.028 0.000 2.552 81 S HA 0.181 4.656 4.470 0.008 0.000 0.289 81 S C -1.572 172.992 174.600 -0.060 0.000 1.304 81 S CA -0.813 57.403 58.200 0.026 0.000 1.063 81 S CB 0.520 63.813 63.200 0.155 0.000 0.848 81 S HN 0.500 nan 8.310 nan 0.000 0.499 82 P HA -0.197 nan 4.420 nan 0.000 0.216 82 P C 1.361 178.493 177.300 -0.279 0.000 1.153 82 P CA 1.515 64.482 63.100 -0.223 0.000 0.858 82 P CB -0.191 31.433 31.700 -0.128 0.000 0.789 83 H N -0.715 118.211 119.070 -0.241 0.000 2.387 83 H HA -0.058 4.502 4.556 0.007 0.000 0.299 83 H C 1.854 177.065 175.328 -0.196 0.000 1.090 83 H CA 1.214 57.138 56.048 -0.207 0.000 1.332 83 H CB -1.421 28.260 29.762 -0.136 0.000 1.386 83 H HN 0.166 nan 8.280 nan 0.000 0.516 84 I N 0.181 120.324 120.570 -0.712 0.000 2.193 84 I HA -0.188 3.986 4.170 0.008 0.000 0.240 84 I C 2.658 178.570 176.117 -0.342 0.000 1.084 84 I CA 1.092 62.059 61.300 -0.555 0.000 1.365 84 I CB -0.179 37.520 38.000 -0.502 0.000 1.064 84 I HN 0.167 nan 8.210 nan 0.000 0.410 85 I N 0.010 120.365 120.570 -0.359 0.000 2.439 85 I HA -0.231 3.943 4.170 0.008 0.000 0.251 85 I C 2.656 178.520 176.117 -0.421 0.000 1.139 85 I CA 1.314 62.422 61.300 -0.320 0.000 1.438 85 I CB -0.339 37.501 38.000 -0.266 0.000 1.085 85 I HN 0.147 nan 8.210 nan 0.000 0.427 86 S N 0.556 115.845 115.700 -0.684 0.000 2.359 86 S HA -0.215 4.259 4.470 0.008 0.000 0.224 86 S C 2.336 176.843 174.600 -0.156 0.000 1.035 86 S CA 1.629 59.536 58.200 -0.487 0.000 1.018 86 S CB -0.678 62.255 63.200 -0.444 0.000 0.876 86 S HN 0.595 nan 8.310 nan 0.000 0.448 87 A N 1.164 123.887 122.820 -0.162 0.000 1.902 87 A HA -0.146 4.179 4.320 0.008 0.000 0.217 87 A C 2.258 179.807 177.584 -0.058 0.000 1.181 87 A CA 1.782 53.768 52.037 -0.085 0.000 0.623 87 A CB -1.012 17.931 19.000 -0.095 0.000 0.818 87 A HN 0.758 nan 8.150 nan 0.000 0.443 88 Q N -0.516 119.235 119.800 -0.081 0.000 2.124 88 Q HA -0.205 4.139 4.340 0.008 0.000 0.202 88 Q C 1.816 177.818 176.000 0.002 0.000 0.977 88 Q CA 1.842 57.620 55.803 -0.042 0.000 0.850 88 Q CB -0.136 28.569 28.738 -0.054 0.000 0.901 88 Q HN 0.789 nan 8.270 nan 0.000 0.429 89 E N -1.062 119.157 120.200 0.032 0.000 2.435 89 E HA 0.016 4.371 4.350 0.008 0.000 0.195 89 E C 0.386 177.040 176.600 0.089 0.000 1.029 89 E CA 0.443 56.900 56.400 0.095 0.000 0.865 89 E CB 0.098 29.923 29.700 0.208 0.000 0.833 89 E HN 0.622 nan 8.360 nan 0.000 0.510 90 G N 2.272 111.110 108.800 0.063 0.000 2.246 90 G HA2 -0.326 3.638 3.960 0.008 0.000 0.273 90 G HA3 -0.326 3.638 3.960 0.008 0.000 0.273 90 G C 0.172 175.131 174.900 0.098 0.000 1.055 90 G CA 0.626 45.763 45.100 0.062 0.000 0.851 90 G HN 0.250 nan 8.290 nan 0.000 0.500 91 R N 0.535 121.127 120.500 0.153 0.000 2.477 91 R HA 0.434 4.779 4.340 0.008 0.000 0.285 91 R C -2.509 173.924 176.300 0.223 0.000 1.415 91 R CA -1.890 54.349 56.100 0.232 0.000 1.446 91 R CB 1.368 31.873 30.300 0.342 0.000 1.110 91 R HN 0.130 nan 8.270 nan 0.000 0.590 92 P HA 0.071 nan 4.420 nan 0.000 0.271 92 P C -0.360 176.955 177.300 0.025 0.000 1.218 92 P CA 0.091 63.231 63.100 0.067 0.000 0.780 92 P CB 0.868 32.602 31.700 0.056 0.000 0.901 93 I N 1.839 122.333 120.570 -0.125 0.000 2.315 93 I HA 0.253 4.428 4.170 0.008 0.000 0.291 93 I C 0.688 176.750 176.117 -0.092 0.000 1.006 93 I CA -0.422 60.630 61.300 -0.414 0.000 1.265 93 I CB 0.896 38.604 38.000 -0.486 0.000 1.387 93 I HN 0.272 nan 8.210 nan 0.000 0.475 94 E N 4.620 124.830 120.200 0.017 0.000 2.145 94 E HA 0.234 4.589 4.350 0.008 0.000 0.270 94 E C 0.605 177.243 176.600 0.063 0.000 0.906 94 E CA -0.351 56.076 56.400 0.046 0.000 0.761 94 E CB 1.819 31.579 29.700 0.100 0.000 1.116 94 E HN 0.487 nan 8.360 nan 0.000 0.408 95 S N 4.087 119.746 115.700 -0.067 0.000 2.372 95 S HA -0.203 4.272 4.470 0.008 0.000 0.227 95 S C 1.615 176.318 174.600 0.171 0.000 1.044 95 S CA 1.811 60.051 58.200 0.067 0.000 1.050 95 S CB -0.302 62.840 63.200 -0.097 0.000 0.901 95 S HN 0.684 nan 8.310 nan 0.000 0.447 96 L N 0.776 122.057 121.223 0.097 0.000 2.131 96 L HA -0.067 4.278 4.340 0.008 0.000 0.210 96 L C 2.432 179.387 176.870 0.142 0.000 1.092 96 L CA 0.858 55.769 54.840 0.119 0.000 0.759 96 L CB -0.484 41.610 42.059 0.060 0.000 0.903 96 L HN 0.244 nan 8.230 nan 0.000 0.435 97 V N -0.442 119.558 119.914 0.142 0.000 2.358 97 V HA -0.284 3.841 4.120 0.008 0.000 0.246 97 V C 2.435 178.633 176.094 0.173 0.000 1.047 97 V CA 1.743 64.125 62.300 0.138 0.000 1.035 97 V CB -0.361 31.557 31.823 0.158 0.000 0.658 97 V HN 0.381 nan 8.190 nan 0.000 0.452 98 M N -0.266 119.440 119.600 0.177 0.000 2.086 98 M HA -0.173 4.312 4.480 0.008 0.000 0.261 98 M C 2.439 178.976 176.300 0.395 0.000 1.067 98 M CA 2.077 57.429 55.300 0.087 0.000 1.116 98 M CB -0.574 31.690 32.600 -0.559 0.000 1.348 98 M HN 0.276 nan 8.290 nan 0.000 0.407 99 S N 0.573 116.588 115.700 0.525 0.000 2.368 99 S HA -0.075 4.399 4.470 0.008 0.000 0.225 99 S C 2.137 176.890 174.600 0.254 0.000 1.030 99 S CA 1.281 59.790 58.200 0.515 0.000 0.999 99 S CB -0.435 63.001 63.200 0.394 0.000 0.844 99 S HN 0.557 nan 8.310 nan 0.000 0.459 100 A N 1.438 124.362 122.820 0.174 0.000 1.940 100 A HA 0.030 4.355 4.320 0.008 0.000 0.219 100 A C 2.301 179.905 177.584 0.034 0.000 1.176 100 A CA 1.752 53.839 52.037 0.082 0.000 0.631 100 A CB -1.325 17.712 19.000 0.062 0.000 0.814 100 A HN 0.526 nan 8.150 nan 0.000 0.446 101 G N -0.496 108.343 108.800 0.065 0.000 2.422 101 G HA2 -0.071 3.894 3.960 0.008 0.000 0.218 101 G HA3 -0.071 3.894 3.960 0.008 0.000 0.218 101 G C 1.439 176.052 174.900 -0.479 0.000 1.140 101 G CA 1.108 46.159 45.100 -0.081 0.000 0.775 101 G HN 0.463 nan 8.290 nan 0.000 0.545 102 L N 0.674 121.676 121.223 -0.369 0.000 2.027 102 L HA 0.105 4.449 4.340 0.008 0.000 0.206 102 L C 2.762 179.527 176.870 -0.176 0.000 1.074 102 L CA 1.393 56.015 54.840 -0.362 0.000 0.745 102 L CB -0.438 41.678 42.059 0.096 0.000 0.898 102 L HN -0.007 nan 8.230 nan 0.000 0.433 103 R N 0.200 120.658 120.500 -0.069 0.000 2.091 103 R HA -0.083 4.261 4.340 0.008 0.000 0.238 103 R C 2.208 178.468 176.300 -0.066 0.000 1.136 103 R CA 1.415 57.487 56.100 -0.047 0.000 0.959 103 R CB -1.513 28.780 30.300 -0.012 0.000 0.856 103 R HN 0.531 nan 8.270 nan 0.000 0.437 104 A N 1.093 123.861 122.820 -0.087 0.000 1.933 104 A HA -0.087 4.238 4.320 0.008 0.000 0.218 104 A C 2.404 179.941 177.584 -0.080 0.000 1.175 104 A CA 1.069 53.063 52.037 -0.072 0.000 0.628 104 A CB -0.513 18.446 19.000 -0.069 0.000 0.814 104 A HN 0.201 nan 8.150 nan 0.000 0.444 105 L N -0.760 120.380 121.223 -0.138 0.000 2.141 105 L HA -0.156 4.188 4.340 0.008 0.000 0.209 105 L C 2.309 179.151 176.870 -0.047 0.000 1.094 105 L CA 1.270 56.052 54.840 -0.097 0.000 0.763 105 L CB -0.494 41.474 42.059 -0.152 0.000 0.908 105 L HN 0.457 nan 8.230 nan 0.000 0.437 106 E N -0.237 119.929 120.200 -0.057 0.000 2.409 106 E HA -0.219 4.136 4.350 0.008 0.000 0.198 106 E C 2.007 178.602 176.600 -0.008 0.000 1.024 106 E CA 0.440 56.825 56.400 -0.025 0.000 0.861 106 E CB -0.000 29.678 29.700 -0.036 0.000 0.788 106 E HN 0.569 nan 8.360 nan 0.000 0.521 107 Q N 0.084 119.876 119.800 -0.012 0.000 2.224 107 Q HA -0.155 4.190 4.340 0.008 0.000 0.203 107 Q C 1.611 177.618 176.000 0.012 0.000 0.970 107 Q CA 1.100 56.902 55.803 -0.001 0.000 0.865 107 Q CB 0.156 28.891 28.738 -0.005 0.000 0.922 107 Q HN 0.372 nan 8.270 nan 0.000 0.445 108 Q N -1.302 118.509 119.800 0.017 0.000 2.342 108 Q HA 0.310 4.654 4.340 0.008 0.000 0.261 108 Q C -0.150 175.883 176.000 0.055 0.000 0.841 108 Q CA 0.034 55.856 55.803 0.032 0.000 0.969 108 Q CB 1.051 29.806 28.738 0.028 0.000 1.136 108 Q HN 0.093 nan 8.270 nan 0.000 0.528 109 A N 2.038 124.896 122.820 0.062 0.000 2.312 109 A HA 0.336 4.660 4.320 0.008 0.000 0.326 109 A C -0.352 177.306 177.584 0.122 0.000 1.172 109 A CA -0.540 51.560 52.037 0.105 0.000 0.821 109 A CB 0.539 19.606 19.000 0.111 0.000 1.166 109 A HN 0.221 nan 8.150 nan 0.000 0.493 110 D N -0.394 120.123 120.400 0.196 0.000 2.363 110 D HA 0.075 4.720 4.640 0.008 0.000 0.214 110 D C -0.440 176.028 176.300 0.281 0.000 1.093 110 D CA -0.003 54.131 54.000 0.224 0.000 0.837 110 D CB -0.017 40.944 40.800 0.267 0.000 0.948 110 D HN 0.474 nan 8.370 nan 0.000 0.507 111 W N 0.795 122.114 121.300 0.031 0.000 2.957 111 W HA 0.457 5.121 4.660 0.007 0.000 0.327 111 W C -2.003 174.517 176.519 0.002 0.000 1.039 111 W CA -0.654 56.646 57.345 -0.075 0.000 1.257 111 W CB 1.388 30.694 29.460 -0.255 0.000 1.238 111 W HN -0.290 nan 8.180 nan 0.000 0.406 112 V N 7.133 126.981 119.914 -0.110 0.000 2.487 112 V HA 0.476 4.600 4.120 0.008 0.000 0.298 112 V C -0.579 175.438 176.094 -0.127 0.000 1.028 112 V CA -0.991 61.303 62.300 -0.010 0.000 0.860 112 V CB 1.664 33.479 31.823 -0.014 0.000 0.991 112 V HN 0.479 nan 8.190 nan 0.000 0.427 113 L N 5.849 127.118 121.223 0.077 0.000 2.296 113 L HA 0.733 5.078 4.340 0.008 0.000 0.286 113 L C -0.864 176.113 176.870 0.178 0.000 1.023 113 L CA -0.354 54.543 54.840 0.095 0.000 0.812 113 L CB 1.604 43.800 42.059 0.229 0.000 1.223 113 L HN 0.483 nan 8.230 nan 0.000 0.421 114 V N 4.519 124.551 119.914 0.197 0.000 2.435 114 V HA 0.457 4.581 4.120 0.008 0.000 0.290 114 V C -0.260 175.864 176.094 0.049 0.000 1.030 114 V CA -0.607 61.870 62.300 0.297 0.000 0.881 114 V CB 1.580 33.754 31.823 0.584 0.000 0.983 114 V HN 0.760 nan 8.190 nan 0.000 0.445 115 E N 2.093 122.274 120.200 -0.032 0.000 2.212 115 E HA 0.654 5.008 4.350 0.008 0.000 0.268 115 E C 0.282 176.750 176.600 -0.221 0.000 0.902 115 E CA -0.395 55.850 56.400 -0.258 0.000 0.779 115 E CB 2.186 31.790 29.700 -0.160 0.000 1.172 115 E HN 0.805 nan 8.360 nan 0.000 0.409 116 G N 1.165 109.698 108.800 -0.445 0.000 2.504 116 G HA2 0.454 4.419 3.960 0.008 0.000 0.257 116 G HA3 0.454 4.419 3.960 0.008 0.000 0.257 116 G C -0.318 174.357 174.900 -0.374 0.000 1.451 116 G CA 0.107 44.715 45.100 -0.820 0.000 1.059 116 G HN 0.514 nan 8.290 nan 0.000 0.550 117 A N -1.131 121.541 122.820 -0.246 0.000 2.795 117 A HA 0.724 5.048 4.320 0.008 0.000 0.282 117 A C 0.562 178.168 177.584 0.037 0.000 0.964 117 A CA 0.814 52.874 52.037 0.037 0.000 1.045 117 A CB -0.380 18.753 19.000 0.223 0.000 1.174 117 A HN 2.308 nan 8.150 nan 0.000 0.493 118 G N -1.125 107.662 108.800 -0.021 0.000 2.293 118 G HA2 0.473 4.438 3.960 0.008 0.000 0.282 118 G HA3 0.473 4.438 3.960 0.008 0.000 0.282 118 G C 0.249 175.145 174.900 -0.005 0.000 1.299 118 G CA -0.051 45.053 45.100 0.007 0.000 1.018 118 G HN 1.209 nan 8.290 nan 0.000 0.478 119 G N -1.506 107.316 108.800 0.038 0.000 2.535 119 G HA2 0.395 4.360 3.960 0.008 0.000 0.282 119 G HA3 0.395 4.360 3.960 0.008 0.000 0.282 119 G C 1.130 176.109 174.900 0.132 0.000 1.350 119 G CA 0.579 45.727 45.100 0.080 0.000 1.039 119 G HN 0.983 nan 8.290 nan 0.000 0.509 120 W N -0.533 120.744 121.300 -0.037 0.000 2.302 120 W HA -0.137 4.527 4.660 0.007 0.000 0.320 120 W C 0.823 177.279 176.519 -0.105 0.000 1.241 120 W CA 1.007 58.278 57.345 -0.124 0.000 1.264 120 W CB -0.168 29.098 29.460 -0.324 0.000 1.154 120 W HN 0.225 nan 8.180 nan 0.000 0.483 121 F N 1.503 121.500 119.950 0.079 0.000 2.898 121 F HA 0.151 4.683 4.527 0.007 0.000 0.290 121 F C 0.632 176.399 175.800 -0.054 0.000 1.195 121 F CA 0.168 58.146 58.000 -0.037 0.000 1.387 121 F CB -0.837 38.203 39.000 0.066 0.000 0.976 121 F HN -0.443 nan 8.300 nan 0.000 0.510 122 T N 3.562 118.186 114.554 0.118 0.000 2.793 122 T HA 0.080 4.434 4.350 0.008 0.000 0.289 122 T C -2.340 172.339 174.700 -0.034 0.000 0.956 122 T CA -0.865 61.280 62.100 0.075 0.000 1.177 122 T CB 0.292 69.248 68.868 0.147 0.000 0.897 122 T HN -0.079 nan 8.240 nan 0.000 0.533 123 P HA 0.216 nan 4.420 nan 0.000 0.271 123 P C 0.354 177.512 177.300 -0.237 0.000 1.216 123 P CA -0.184 62.732 63.100 -0.306 0.000 0.771 123 P CB 0.690 31.955 31.700 -0.725 0.000 0.864 124 L N 0.875 121.882 121.223 -0.360 0.000 2.425 124 L HA 0.144 4.489 4.340 0.008 0.000 0.215 124 L C 1.179 177.976 176.870 -0.122 0.000 1.065 124 L CA 0.610 55.235 54.840 -0.359 0.000 0.842 124 L CB -0.042 41.527 42.059 -0.817 0.000 1.033 124 L HN 0.448 nan 8.230 nan 0.000 0.474 125 S N -2.737 112.945 115.700 -0.030 0.000 2.806 125 S HA 0.294 4.769 4.470 0.008 0.000 0.306 125 S C -0.045 174.567 174.600 0.020 0.000 1.167 125 S CA -0.679 57.558 58.200 0.061 0.000 0.847 125 S CB 1.369 64.641 63.200 0.119 0.000 1.216 125 S HN -0.080 nan 8.310 nan 0.000 0.532 126 D N 1.068 121.499 120.400 0.052 0.000 2.350 126 D HA 0.074 4.719 4.640 0.008 0.000 0.216 126 D C 1.458 177.752 176.300 -0.009 0.000 0.968 126 D CA 1.736 55.746 54.000 0.018 0.000 0.894 126 D CB -0.122 40.705 40.800 0.046 0.000 0.909 126 D HN 0.767 nan 8.370 nan 0.000 0.520 127 T N -3.332 111.238 114.554 0.027 0.000 3.058 127 T HA 0.176 4.530 4.350 0.008 0.000 0.278 127 T C -0.120 174.649 174.700 0.115 0.000 0.974 127 T CA -0.630 61.494 62.100 0.040 0.000 0.893 127 T CB -0.092 68.793 68.868 0.028 0.000 1.138 127 T HN -0.083 nan 8.240 nan 0.000 0.529 128 F N 3.368 123.266 119.950 -0.087 0.000 2.579 128 F HA 0.640 5.172 4.527 0.008 0.000 0.325 128 F C -0.389 175.343 175.800 -0.114 0.000 1.162 128 F CA -1.262 56.684 58.000 -0.089 0.000 0.946 128 F CB 1.653 40.593 39.000 -0.100 0.000 1.211 128 F HN 0.221 nan 8.300 nan 0.000 0.447 129 T N 1.732 116.146 114.554 -0.233 0.000 2.948 129 T HA 0.361 4.715 4.350 0.008 0.000 0.285 129 T C 0.969 175.347 174.700 -0.538 0.000 1.019 129 T CA -0.373 61.516 62.100 -0.351 0.000 1.013 129 T CB 1.052 69.882 68.868 -0.063 0.000 1.117 129 T HN 0.393 nan 8.240 nan 0.000 0.533 130 F N 1.369 121.033 119.950 -0.477 0.000 2.091 130 F HA -0.021 4.510 4.527 0.008 0.000 0.299 130 F C 2.877 178.383 175.800 -0.490 0.000 1.103 130 F CA 2.128 59.865 58.000 -0.438 0.000 1.228 130 F CB -0.992 37.810 39.000 -0.329 0.000 0.984 130 F HN 0.821 nan 8.300 nan 0.000 0.477 131 A N -0.241 122.286 122.820 -0.488 0.000 1.948 131 A HA -0.242 4.082 4.320 0.008 0.000 0.220 131 A C 2.048 179.452 177.584 -0.301 0.000 1.177 131 A CA 2.111 53.619 52.037 -0.883 0.000 0.636 131 A CB -0.920 17.440 19.000 -1.067 0.000 0.815 131 A HN 0.383 nan 8.150 nan 0.000 0.449 132 D N -1.527 118.833 120.400 -0.067 0.000 2.104 132 D HA -0.196 4.449 4.640 0.008 0.000 0.194 132 D C 1.587 177.976 176.300 0.148 0.000 0.994 132 D CA 1.488 55.551 54.000 0.105 0.000 0.830 132 D CB -0.440 40.519 40.800 0.265 0.000 0.959 132 D HN 0.789 nan 8.370 nan 0.000 0.452 133 W N 1.612 122.916 121.300 0.007 0.000 2.379 133 W HA -0.162 4.502 4.660 0.008 0.000 0.307 133 W C 2.165 178.646 176.519 -0.063 0.000 1.200 133 W CA 1.015 58.383 57.345 0.037 0.000 1.297 133 W CB -0.408 29.048 29.460 -0.007 0.000 1.140 133 W HN -0.251 nan 8.180 nan 0.000 0.507 134 V N 0.604 120.404 119.914 -0.190 0.000 2.332 134 V HA -0.363 3.761 4.120 0.008 0.000 0.248 134 V C 2.210 178.125 176.094 -0.299 0.000 1.055 134 V CA 2.508 64.541 62.300 -0.445 0.000 1.038 134 V CB -1.521 29.924 31.823 -0.631 0.000 0.651 134 V HN 0.229 nan 8.190 nan 0.000 0.450 135 T N -0.621 113.841 114.554 -0.153 0.000 2.746 135 T HA -0.254 4.101 4.350 0.008 0.000 0.267 135 T C 1.940 176.577 174.700 -0.106 0.000 1.039 135 T CA 1.654 63.724 62.100 -0.050 0.000 1.142 135 T CB -0.272 68.621 68.868 0.042 0.000 0.866 135 T HN 0.545 nan 8.240 nan 0.000 0.444 136 Q N 0.492 120.205 119.800 -0.144 0.000 2.096 136 Q HA -0.116 4.229 4.340 0.008 0.000 0.204 136 Q C 2.298 178.155 176.000 -0.238 0.000 0.982 136 Q CA 1.077 56.785 55.803 -0.159 0.000 0.850 136 Q CB -0.055 28.599 28.738 -0.140 0.000 0.901 136 Q HN 0.423 nan 8.270 nan 0.000 0.422 137 E N 0.192 120.139 120.200 -0.421 0.000 2.427 137 E HA -0.080 4.274 4.350 0.008 0.000 0.196 137 E C 0.054 176.495 176.600 -0.265 0.000 1.028 137 E CA 0.245 56.390 56.400 -0.425 0.000 0.864 137 E CB 0.284 29.519 29.700 -0.775 0.000 0.813 137 E HN 0.263 nan 8.360 nan 0.000 0.514 138 Q N -0.262 119.420 119.800 -0.197 0.000 2.468 138 Q HA -0.208 4.137 4.340 0.008 0.000 0.289 138 Q C -0.319 175.617 176.000 -0.107 0.000 1.299 138 Q CA 0.601 56.336 55.803 -0.112 0.000 0.838 138 Q CB -2.342 26.344 28.738 -0.086 0.000 1.195 138 Q HN 0.353 nan 8.270 nan 0.000 0.456 139 L N 1.442 122.592 121.223 -0.122 0.000 2.380 139 L HA 0.240 4.584 4.340 0.008 0.000 0.273 139 L C -1.579 175.300 176.870 0.015 0.000 1.138 139 L CA -1.677 53.119 54.840 -0.074 0.000 0.832 139 L CB 0.107 42.146 42.059 -0.032 0.000 1.124 139 L HN -0.104 nan 8.230 nan 0.000 0.454 140 P HA 0.126 nan 4.420 nan 0.000 0.271 140 P C -0.879 176.547 177.300 0.210 0.000 1.218 140 P CA -0.215 62.938 63.100 0.088 0.000 0.780 140 P CB 0.931 32.670 31.700 0.064 0.000 0.901 141 V N 4.258 124.297 119.914 0.208 0.000 2.555 141 V HA 0.405 4.529 4.120 0.008 0.000 0.302 141 V C 0.346 176.543 176.094 0.171 0.000 1.038 141 V CA -0.571 61.880 62.300 0.251 0.000 0.887 141 V CB 1.545 33.501 31.823 0.221 0.000 0.991 141 V HN 0.377 nan 8.190 nan 0.000 0.434 142 I N 5.044 125.701 120.570 0.145 0.000 2.354 142 I HA 0.376 4.551 4.170 0.008 0.000 0.292 142 I C -0.686 175.473 176.117 0.071 0.000 0.989 142 I CA -0.666 60.683 61.300 0.083 0.000 1.188 142 I CB 1.723 39.736 38.000 0.021 0.000 1.342 142 I HN 0.392 nan 8.210 nan 0.000 0.457 143 L N 8.448 129.732 121.223 0.102 0.000 2.275 143 L HA 0.445 4.789 4.340 0.008 0.000 0.288 143 L C -0.481 176.476 176.870 0.145 0.000 1.046 143 L CA -0.215 54.679 54.840 0.090 0.000 0.805 143 L CB 1.429 43.524 42.059 0.060 0.000 1.193 143 L HN 0.286 nan 8.230 nan 0.000 0.426 144 V N 6.266 126.235 119.914 0.092 0.000 2.364 144 V HA 0.386 4.511 4.120 0.008 0.000 0.272 144 V C -0.211 175.958 176.094 0.125 0.000 1.036 144 V CA -0.633 61.734 62.300 0.112 0.000 0.880 144 V CB 1.395 33.249 31.823 0.052 0.000 0.991 144 V HN 0.510 nan 8.190 nan 0.000 0.460 145 V N 4.332 124.370 119.914 0.206 0.000 2.357 145 V HA 0.550 4.675 4.120 0.008 0.000 0.284 145 V C 0.876 177.067 176.094 0.162 0.000 1.018 145 V CA -0.473 61.931 62.300 0.172 0.000 0.841 145 V CB 1.538 33.476 31.823 0.191 0.000 0.991 145 V HN 0.935 nan 8.190 nan 0.000 0.437 146 G N 3.803 112.668 108.800 0.108 0.000 2.358 146 G HA2 0.403 4.367 3.960 0.008 0.000 0.273 146 G HA3 0.403 4.367 3.960 0.008 0.000 0.273 146 G C -0.228 174.720 174.900 0.080 0.000 1.215 146 G CA -0.248 44.908 45.100 0.093 0.000 0.910 146 G HN 0.579 nan 8.290 nan 0.000 0.467 147 V N 4.164 124.126 119.914 0.079 0.000 2.370 147 V HA 0.343 4.468 4.120 0.008 0.000 0.257 147 V C 0.480 176.549 176.094 -0.041 0.000 1.064 147 V CA 0.173 62.487 62.300 0.025 0.000 0.975 147 V CB -0.840 31.002 31.823 0.031 0.000 1.067 147 V HN 0.974 nan 8.190 nan 0.000 0.485 148 K N 3.753 124.101 120.400 -0.087 0.000 2.615 148 K HA 0.595 4.919 4.320 0.008 0.000 0.291 148 K C -1.196 175.318 176.600 -0.143 0.000 1.017 148 K CA -1.234 54.981 56.287 -0.120 0.000 0.882 148 K CB 1.302 33.776 32.500 -0.042 0.000 1.522 148 K HN 0.214 nan 8.250 nan 0.000 0.412 149 L N 1.382 122.522 121.223 -0.138 0.000 2.540 149 L HA 0.151 4.495 4.340 0.008 0.000 0.276 149 L C 1.272 178.123 176.870 -0.032 0.000 1.212 149 L CA 1.760 56.553 54.840 -0.078 0.000 0.893 149 L CB 0.057 42.086 42.059 -0.051 0.000 1.138 149 L HN 1.154 nan 8.230 nan 0.000 0.491 150 G N 1.282 110.068 108.800 -0.024 0.000 2.194 150 G HA2 -0.323 3.641 3.960 0.008 0.000 0.236 150 G HA3 -0.323 3.641 3.960 0.008 0.000 0.236 150 G C 0.937 175.759 174.900 -0.130 0.000 0.987 150 G CA 0.300 45.327 45.100 -0.122 0.000 0.635 150 G HN 0.898 nan 8.290 nan 0.000 0.520 151 C N -0.011 119.289 119.300 0.000 0.000 2.435 151 C HA 0.383 4.847 4.460 0.008 0.000 0.279 151 C C 2.577 177.565 174.990 -0.003 0.000 1.321 151 C CA 1.156 60.195 59.018 0.035 0.000 1.752 151 C CB -1.317 26.454 27.740 0.052 0.000 1.959 151 C HN 0.510 nan 8.230 nan 0.000 0.500 152 I N 2.282 122.851 120.570 -0.002 0.000 2.142 152 I HA -0.166 4.009 4.170 0.008 0.000 0.240 152 I C 2.784 178.849 176.117 -0.086 0.000 1.078 152 I CA 2.271 63.534 61.300 -0.061 0.000 1.343 152 I CB -0.773 37.183 38.000 -0.073 0.000 1.046 152 I HN 0.421 nan 8.210 nan 0.000 0.405 153 N N 0.755 119.393 118.700 -0.102 0.000 2.043 153 N HA -0.247 4.497 4.740 0.008 0.000 0.193 153 N C 1.919 177.404 175.510 -0.043 0.000 1.037 153 N CA 1.954 54.938 53.050 -0.109 0.000 0.851 153 N CB -0.297 38.085 38.487 -0.175 0.000 1.027 153 N HN 0.419 nan 8.380 nan 0.000 0.422 154 H N -1.039 118.013 119.070 -0.030 0.000 2.387 154 H HA 0.048 4.608 4.556 0.007 0.000 0.299 154 H C 1.937 177.224 175.328 -0.068 0.000 1.090 154 H CA 0.900 56.930 56.048 -0.031 0.000 1.332 154 H CB -0.022 29.734 29.762 -0.010 0.000 1.386 154 H HN 0.404 nan 8.280 nan 0.000 0.516 155 A N 0.923 123.755 122.820 0.019 0.000 1.902 155 A HA -0.201 4.124 4.320 0.008 0.000 0.217 155 A C 2.332 179.836 177.584 -0.133 0.000 1.181 155 A CA 1.551 53.527 52.037 -0.102 0.000 0.623 155 A CB -0.546 18.325 19.000 -0.215 0.000 0.818 155 A HN 0.296 nan 8.150 nan 0.000 0.443 156 M N -0.719 118.812 119.600 -0.116 0.000 2.132 156 M HA -0.072 4.412 4.480 0.008 0.000 0.263 156 M C 2.131 178.373 176.300 -0.098 0.000 1.065 156 M CA 1.240 56.468 55.300 -0.120 0.000 1.122 156 M CB -0.474 32.063 32.600 -0.104 0.000 1.365 156 M HN 0.376 nan 8.290 nan 0.000 0.411 157 L N -0.651 120.545 121.223 -0.044 0.000 2.012 157 L HA -0.229 4.116 4.340 0.008 0.000 0.210 157 L C 2.495 179.315 176.870 -0.083 0.000 1.073 157 L CA 1.516 56.344 54.840 -0.020 0.000 0.748 157 L CB -1.095 40.999 42.059 0.058 0.000 0.891 157 L HN 0.326 nan 8.230 nan 0.000 0.431 158 T N -0.304 114.185 114.554 -0.108 0.000 2.777 158 T HA -0.121 4.234 4.350 0.008 0.000 0.266 158 T C 2.018 176.525 174.700 -0.322 0.000 1.040 158 T CA 1.178 63.146 62.100 -0.220 0.000 1.141 158 T CB -0.282 68.489 68.868 -0.163 0.000 0.868 158 T HN 0.430 nan 8.240 nan 0.000 0.444 159 A N 1.377 124.048 122.820 -0.247 0.000 1.908 159 A HA -0.208 4.117 4.320 0.008 0.000 0.218 159 A C 2.301 179.713 177.584 -0.287 0.000 1.181 159 A CA 2.026 53.907 52.037 -0.259 0.000 0.627 159 A CB -0.837 18.035 19.000 -0.214 0.000 0.818 159 A HN 0.571 nan 8.150 nan 0.000 0.445 160 Q N -0.349 119.294 119.800 -0.260 0.000 2.050 160 Q HA -0.139 4.205 4.340 0.008 0.000 0.202 160 Q C 1.935 177.711 176.000 -0.374 0.000 0.980 160 Q CA 2.120 57.722 55.803 -0.334 0.000 0.840 160 Q CB -0.225 28.379 28.738 -0.223 0.000 0.898 160 Q HN 0.390 nan 8.270 nan 0.000 0.424 161 V N 0.831 120.593 119.914 -0.252 0.000 2.427 161 V HA -0.261 3.864 4.120 0.008 0.000 0.248 161 V C 2.238 178.146 176.094 -0.310 0.000 1.051 161 V CA 1.568 63.764 62.300 -0.173 0.000 1.048 161 V CB -0.450 31.285 31.823 -0.146 0.000 0.666 161 V HN 0.394 nan 8.190 nan 0.000 0.456 162 I N -0.332 119.897 120.570 -0.569 0.000 2.179 162 I HA -0.315 3.860 4.170 0.008 0.000 0.242 162 I C 2.693 178.665 176.117 -0.241 0.000 1.088 162 I CA 1.685 62.641 61.300 -0.574 0.000 1.357 162 I CB -0.413 37.183 38.000 -0.673 0.000 1.051 162 I HN 0.352 nan 8.210 nan 0.000 0.409 163 Q N -0.321 119.336 119.800 -0.239 0.000 2.124 163 Q HA -0.221 4.124 4.340 0.008 0.000 0.202 163 Q C 2.212 178.193 176.000 -0.032 0.000 0.977 163 Q CA 1.242 56.956 55.803 -0.149 0.000 0.850 163 Q CB -0.203 28.408 28.738 -0.212 0.000 0.901 163 Q HN 0.567 nan 8.270 nan 0.000 0.429 164 H N -0.067 118.982 119.070 -0.034 0.000 2.456 164 H HA 0.006 4.567 4.556 0.008 0.000 0.296 164 H C 1.721 177.074 175.328 0.042 0.000 1.079 164 H CA 1.116 57.170 56.048 0.010 0.000 1.322 164 H CB -0.167 29.610 29.762 0.026 0.000 1.388 164 H HN 0.292 nan 8.280 nan 0.000 0.538 165 A N -0.212 122.707 122.820 0.166 0.000 2.209 165 A HA 0.227 4.551 4.320 0.008 0.000 0.212 165 A C 2.051 179.701 177.584 0.110 0.000 1.158 165 A CA 1.087 53.222 52.037 0.162 0.000 0.742 165 A CB -0.421 18.715 19.000 0.227 0.000 0.790 165 A HN 0.510 nan 8.150 nan 0.000 0.472 166 G N -1.774 107.076 108.800 0.083 0.000 2.157 166 G HA2 -0.201 3.764 3.960 0.008 0.000 0.248 166 G HA3 -0.201 3.764 3.960 0.008 0.000 0.248 166 G C 0.061 174.984 174.900 0.037 0.000 0.979 166 G CA 0.304 45.438 45.100 0.056 0.000 0.650 166 G HN 0.435 nan 8.290 nan 0.000 0.529 167 L N 0.743 121.986 121.223 0.033 0.000 2.399 167 L HA 0.578 4.923 4.340 0.008 0.000 0.265 167 L C 0.802 177.675 176.870 0.006 0.000 1.089 167 L CA -0.728 54.128 54.840 0.027 0.000 0.802 167 L CB 1.340 43.432 42.059 0.056 0.000 1.180 167 L HN 0.064 nan 8.230 nan 0.000 0.454 168 T N 2.635 117.199 114.554 0.018 0.000 2.780 168 T HA 0.265 4.620 4.350 0.008 0.000 0.294 168 T C -0.231 174.487 174.700 0.028 0.000 0.949 168 T CA -0.283 61.830 62.100 0.022 0.000 1.074 168 T CB 0.794 69.683 68.868 0.036 0.000 0.910 168 T HN 0.179 nan 8.240 nan 0.000 0.501 169 L N 4.418 125.645 121.223 0.008 0.000 2.334 169 L HA 0.488 4.832 4.340 0.008 0.000 0.286 169 L C 1.163 178.070 176.870 0.061 0.000 1.108 169 L CA -0.050 54.799 54.840 0.015 0.000 0.875 169 L CB -0.164 41.875 42.059 -0.032 0.000 1.246 169 L HN 0.789 nan 8.230 nan 0.000 0.439 170 A N 3.518 126.396 122.820 0.098 0.000 2.016 170 A HA 0.558 4.882 4.320 0.008 0.000 0.217 170 A C 1.020 178.659 177.584 0.092 0.000 1.162 170 A CA 0.994 53.101 52.037 0.117 0.000 0.662 170 A CB -0.402 18.716 19.000 0.197 0.000 0.812 170 A HN 0.823 nan 8.150 nan 0.000 0.450 171 G N -2.583 106.278 108.800 0.103 0.000 2.356 171 G HA2 0.445 4.410 3.960 0.008 0.000 0.294 171 G HA3 0.445 4.410 3.960 0.008 0.000 0.294 171 G C -1.302 173.728 174.900 0.217 0.000 1.423 171 G CA -0.185 44.984 45.100 0.115 0.000 0.806 171 G HN 0.838 nan 8.290 nan 0.000 0.527 172 W N -0.308 120.982 121.300 -0.017 0.000 3.033 172 W HA 0.767 5.431 4.660 0.006 0.000 0.336 172 W C -1.843 174.671 176.519 -0.008 0.000 1.173 172 W CA -1.485 55.851 57.345 -0.016 0.000 1.185 172 W CB 1.150 30.599 29.460 -0.017 0.000 1.425 172 W HN 0.561 nan 8.180 nan 0.000 0.536 173 V N 2.403 122.380 119.914 0.105 0.000 2.540 173 V HA 0.640 4.765 4.120 0.008 0.000 0.302 173 V C 0.193 176.326 176.094 0.065 0.000 1.035 173 V CA -0.851 61.405 62.300 -0.073 0.000 0.873 173 V CB 0.979 32.795 31.823 -0.013 0.000 0.992 173 V HN 0.744 nan 8.190 nan 0.000 0.428 174 A N 3.986 126.740 122.820 -0.111 0.000 2.289 174 A HA 0.709 5.034 4.320 0.008 0.000 0.298 174 A C -0.177 177.443 177.584 0.060 0.000 1.208 174 A CA -0.343 51.752 52.037 0.097 0.000 0.845 174 A CB 0.027 19.038 19.000 0.019 0.000 1.125 174 A HN 0.759 nan 8.150 nan 0.000 0.517 175 N N 1.760 120.522 118.700 0.104 0.000 2.417 175 N HA 0.341 5.085 4.740 0.008 0.000 0.274 175 N C -1.547 174.024 175.510 0.102 0.000 0.987 175 N CA -0.421 52.672 53.050 0.071 0.000 0.912 175 N CB 1.563 40.093 38.487 0.071 0.000 1.177 175 N HN 0.479 nan 8.380 nan 0.000 0.490 176 D N 1.660 122.120 120.400 0.101 0.000 2.453 176 D HA 0.032 4.677 4.640 0.008 0.000 0.223 176 D C 1.449 177.869 176.300 0.201 0.000 1.183 176 D CA -0.135 53.957 54.000 0.153 0.000 0.933 176 D CB 0.611 41.494 40.800 0.138 0.000 1.038 176 D HN 0.356 nan 8.370 nan 0.000 0.513 177 V N 0.604 120.613 119.914 0.159 0.000 3.306 177 V HA 0.051 4.176 4.120 0.008 0.000 0.264 177 V C 0.927 177.131 176.094 0.184 0.000 1.149 177 V CA 0.698 63.107 62.300 0.181 0.000 1.143 177 V CB -0.633 31.253 31.823 0.105 0.000 0.767 177 V HN 0.442 nan 8.190 nan 0.000 0.476 178 T N -3.362 111.197 114.554 0.008 0.000 2.907 178 T HA 0.687 5.042 4.350 0.008 0.000 0.290 178 T C -3.159 171.108 174.700 -0.722 0.000 1.066 178 T CA -2.268 59.636 62.100 -0.327 0.000 1.012 178 T CB 1.900 70.635 68.868 -0.222 0.000 1.184 178 T HN 0.071 nan 8.240 nan 0.000 0.522 179 P HA 0.236 nan 4.420 nan 0.000 0.269 179 P C -2.535 174.507 177.300 -0.430 0.000 1.217 179 P CA -0.847 61.669 63.100 -0.974 0.000 0.783 179 P CB -0.768 30.349 31.700 -0.971 0.000 0.898 180 P HA 0.041 nan 4.420 nan 0.000 0.256 180 P C 0.264 177.468 177.300 -0.160 0.000 1.173 180 P CA 1.011 63.975 63.100 -0.226 0.000 0.768 180 P CB 0.017 31.597 31.700 -0.200 0.000 0.758 181 G N 2.894 111.639 108.800 -0.092 0.000 2.509 181 G HA2 0.517 4.481 3.960 0.008 0.000 0.328 181 G HA3 0.517 4.481 3.960 0.008 0.000 0.328 181 G C -0.669 174.223 174.900 -0.013 0.000 1.194 181 G CA -0.895 44.163 45.100 -0.070 0.000 0.967 181 G HN 0.503 nan 8.290 nan 0.000 0.488 182 K N -0.414 119.980 120.400 -0.011 0.000 2.319 182 K HA 0.222 4.547 4.320 0.008 0.000 0.265 182 K C 0.176 176.820 176.600 0.073 0.000 1.000 182 K CA -0.224 56.080 56.287 0.028 0.000 0.943 182 K CB 0.543 33.056 32.500 0.021 0.000 0.950 182 K HN 0.364 nan 8.250 nan 0.000 0.485 183 R N 0.149 120.714 120.500 0.109 0.000 3.951 183 R HA -0.239 4.105 4.340 0.008 0.000 0.352 183 R C 0.911 177.353 176.300 0.236 0.000 1.178 183 R CA 1.561 57.761 56.100 0.167 0.000 0.949 183 R CB -3.270 27.150 30.300 0.201 0.000 1.452 183 R HN 1.090 nan 8.270 nan 0.000 0.540 184 H N 0.342 119.465 119.070 0.088 0.000 2.321 184 H HA -0.075 4.485 4.556 0.007 0.000 0.295 184 H C 1.973 177.380 175.328 0.131 0.000 1.102 184 H CA 2.945 59.039 56.048 0.077 0.000 1.266 184 H CB 0.026 29.800 29.762 0.019 0.000 1.363 184 H HN 0.465 nan 8.280 nan 0.000 0.492 185 A N 0.352 123.296 122.820 0.208 0.000 1.902 185 A HA -0.194 4.131 4.320 0.008 0.000 0.217 185 A C 2.250 179.884 177.584 0.082 0.000 1.181 185 A CA 1.924 54.042 52.037 0.136 0.000 0.623 185 A CB -0.444 18.628 19.000 0.121 0.000 0.818 185 A HN 0.603 nan 8.150 nan 0.000 0.443 186 E N -1.209 119.045 120.200 0.090 0.000 2.106 186 E HA -0.139 4.216 4.350 0.008 0.000 0.192 186 E C 1.686 178.269 176.600 -0.028 0.000 0.984 186 E CA 1.310 57.724 56.400 0.023 0.000 0.806 186 E CB -0.403 29.301 29.700 0.006 0.000 0.750 186 E HN 0.766 nan 8.360 nan 0.000 0.458 187 Y N -0.229 120.034 120.300 -0.061 0.000 2.181 187 Y HA -0.186 4.370 4.550 0.010 0.000 0.288 187 Y C 2.164 178.021 175.900 -0.071 0.000 1.146 187 Y CA 1.041 59.090 58.100 -0.084 0.000 1.164 187 Y CB -0.127 38.261 38.460 -0.119 0.000 0.982 187 Y HN 0.068 nan 8.280 nan 0.000 0.515 188 M N -0.770 118.865 119.600 0.059 0.000 2.117 188 M HA -0.201 4.283 4.480 0.008 0.000 0.262 188 M C 2.079 178.450 176.300 0.118 0.000 1.065 188 M CA 1.738 57.096 55.300 0.098 0.000 1.114 188 M CB -1.516 31.112 32.600 0.046 0.000 1.361 188 M HN 0.197 nan 8.290 nan 0.000 0.408 189 T N 0.500 115.091 114.554 0.061 0.000 2.720 189 T HA -0.131 4.224 4.350 0.008 0.000 0.268 189 T C 1.820 176.529 174.700 0.015 0.000 1.037 189 T CA 2.055 64.181 62.100 0.044 0.000 1.144 189 T CB -0.375 68.503 68.868 0.017 0.000 0.864 189 T HN 0.413 nan 8.240 nan 0.000 0.444 190 T N 2.459 116.989 114.554 -0.040 0.000 2.674 190 T HA 0.017 4.371 4.350 0.008 0.000 0.265 190 T C 2.020 176.665 174.700 -0.091 0.000 1.039 190 T CA 0.967 63.011 62.100 -0.092 0.000 1.150 190 T CB -0.541 68.215 68.868 -0.186 0.000 0.864 190 T HN 0.238 nan 8.240 nan 0.000 0.427 191 L N 0.710 121.882 121.223 -0.085 0.000 2.042 191 L HA -0.148 4.196 4.340 0.008 0.000 0.210 191 L C 2.936 179.698 176.870 -0.180 0.000 1.076 191 L CA 1.288 55.990 54.840 -0.229 0.000 0.749 191 L CB -1.119 40.772 42.059 -0.279 0.000 0.893 191 L HN 0.299 nan 8.230 nan 0.000 0.432 192 T N -0.963 113.676 114.554 0.142 0.000 2.746 192 T HA -0.236 4.119 4.350 0.008 0.000 0.267 192 T C 1.996 176.760 174.700 0.108 0.000 1.039 192 T CA 1.453 63.728 62.100 0.291 0.000 1.142 192 T CB -0.220 68.817 68.868 0.282 0.000 0.866 192 T HN 0.293 nan 8.240 nan 0.000 0.444 193 R N 0.192 120.710 120.500 0.031 0.000 2.081 193 R HA -0.037 4.308 4.340 0.008 0.000 0.235 193 R C 2.075 178.351 176.300 -0.039 0.000 1.131 193 R CA 1.334 57.434 56.100 -0.001 0.000 0.960 193 R CB -0.133 30.155 30.300 -0.020 0.000 0.856 193 R HN 0.226 nan 8.270 nan 0.000 0.436 194 M N 0.373 119.918 119.600 -0.092 0.000 2.394 194 M HA 0.150 4.635 4.480 0.008 0.000 0.266 194 M C 0.672 176.874 176.300 -0.164 0.000 1.098 194 M CA 0.507 55.732 55.300 -0.124 0.000 1.149 194 M CB -0.004 32.507 32.600 -0.148 0.000 1.369 194 M HN 0.029 nan 8.290 nan 0.000 0.450 195 I N 3.552 123.974 120.570 -0.246 0.000 2.396 195 I HA 0.071 4.246 4.170 0.008 0.000 0.289 195 I C -1.613 174.430 176.117 -0.124 0.000 1.056 195 I CA -1.324 59.793 61.300 -0.306 0.000 1.365 195 I CB 0.764 38.333 38.000 -0.718 0.000 1.407 195 I HN -0.023 nan 8.210 nan 0.000 0.509 196 P HA 0.331 nan 4.420 nan 0.000 0.219 196 P C -0.777 176.535 177.300 0.020 0.000 1.832 196 P CA 0.059 63.143 63.100 -0.027 0.000 1.014 196 P CB 0.262 31.931 31.700 -0.052 0.000 1.939 197 A N 2.712 125.588 122.820 0.093 0.000 2.599 197 A HA 0.642 4.967 4.320 0.008 0.000 0.294 197 A C -3.113 174.628 177.584 0.262 0.000 1.055 197 A CA -1.347 50.783 52.037 0.156 0.000 0.683 197 A CB 0.916 20.015 19.000 0.164 0.000 1.278 197 A HN 0.038 nan 8.150 nan 0.000 0.412 198 P HA 0.330 nan 4.420 nan 0.000 0.271 198 P C -0.446 176.850 177.300 -0.007 0.000 1.216 198 P CA -0.144 63.019 63.100 0.104 0.000 0.771 198 P CB 0.670 32.394 31.700 0.040 0.000 0.864 199 L N 4.384 125.495 121.223 -0.187 0.000 2.433 199 L HA 0.046 4.391 4.340 0.008 0.000 0.275 199 L C 0.940 177.562 176.870 -0.413 0.000 1.128 199 L CA 0.430 54.821 54.840 -0.748 0.000 0.875 199 L CB -0.476 41.176 42.059 -0.678 0.000 1.171 199 L HN 0.325 nan 8.230 nan 0.000 0.463 200 L N 5.049 126.033 121.223 -0.398 0.000 2.375 200 L HA 0.410 4.754 4.340 0.008 0.000 0.215 200 L C 1.094 177.858 176.870 -0.177 0.000 1.108 200 L CA 0.481 55.198 54.840 -0.206 0.000 0.830 200 L CB -0.585 41.387 42.059 -0.146 0.000 0.959 200 L HN 0.888 nan 8.230 nan 0.000 0.457 201 G N -0.108 108.545 108.800 -0.246 0.000 2.336 201 G HA2 0.154 4.119 3.960 0.008 0.000 0.300 201 G HA3 0.154 4.119 3.960 0.008 0.000 0.300 201 G C -1.924 172.873 174.900 -0.172 0.000 1.375 201 G CA -0.686 44.330 45.100 -0.141 0.000 0.885 201 G HN -0.077 nan 8.290 nan 0.000 0.599 202 E N -0.298 119.853 120.200 -0.081 0.000 2.246 202 E HA 0.582 4.936 4.350 0.008 0.000 0.266 202 E C -0.671 175.832 176.600 -0.161 0.000 0.880 202 E CA -0.824 55.520 56.400 -0.092 0.000 0.762 202 E CB 1.442 31.113 29.700 -0.049 0.000 1.180 202 E HN 0.464 nan 8.360 nan 0.000 0.416 203 I N 6.274 126.736 120.570 -0.180 0.000 2.315 203 I HA 0.303 4.478 4.170 0.008 0.000 0.291 203 I C -2.078 173.850 176.117 -0.314 0.000 1.006 203 I CA -2.285 58.801 61.300 -0.357 0.000 1.265 203 I CB 1.056 38.962 38.000 -0.156 0.000 1.387 203 I HN 0.371 nan 8.210 nan 0.000 0.475 204 P HA -0.094 nan 4.420 nan 0.000 0.271 204 P C -0.924 176.342 177.300 -0.057 0.000 1.244 204 P CA -0.318 62.654 63.100 -0.214 0.000 0.793 204 P CB 0.385 31.940 31.700 -0.242 0.000 0.984 205 W N 2.538 123.763 121.300 -0.124 0.000 2.485 205 W HA 0.247 4.907 4.660 0.001 0.000 0.315 205 W C -0.432 176.049 176.519 -0.063 0.000 1.304 205 W CA 0.228 57.526 57.345 -0.078 0.000 1.345 205 W CB -0.248 29.172 29.460 -0.066 0.000 1.368 205 W HN 0.202 nan 8.180 nan 0.000 0.497 206 L N 7.533 128.390 121.223 -0.610 0.000 2.965 206 L HA 0.268 4.613 4.340 0.008 0.000 0.254 206 L C 1.555 177.962 176.870 -0.770 0.000 1.220 206 L CA -0.067 54.426 54.840 -0.578 0.000 1.023 206 L CB -0.628 41.269 42.059 -0.270 0.000 1.355 206 L HN 0.770 nan 8.230 nan 0.000 0.545 207 A N 0.900 122.921 122.820 -1.332 0.000 2.500 207 A HA -0.291 4.034 4.320 0.008 0.000 0.296 207 A C 1.296 178.673 177.584 -0.347 0.000 1.469 207 A CA 1.270 52.812 52.037 -0.824 0.000 0.793 207 A CB -1.189 17.389 19.000 -0.704 0.000 1.042 207 A HN 0.735 nan 8.150 nan 0.000 0.409 208 E N -1.642 118.401 120.200 -0.261 0.000 4.028 208 E HA -0.314 4.041 4.350 0.008 0.000 0.343 208 E C 0.260 176.789 176.600 -0.119 0.000 0.700 208 E CA 1.238 57.562 56.400 -0.127 0.000 1.288 208 E CB -1.512 28.145 29.700 -0.073 0.000 1.677 208 E HN 1.852 nan 8.360 nan 0.000 0.424 209 N N -0.373 118.227 118.700 -0.166 0.000 2.696 209 N HA -0.156 4.588 4.740 0.008 0.000 0.256 209 N C -1.791 173.669 175.510 -0.082 0.000 1.031 209 N CA 1.171 54.147 53.050 -0.124 0.000 0.730 209 N CB -0.278 38.156 38.487 -0.088 0.000 0.894 209 N HN 0.271 nan 8.380 nan 0.000 0.544 210 P HA -0.113 nan 4.420 nan 0.000 0.221 210 P C 0.541 177.817 177.300 -0.041 0.000 1.145 210 P CA 1.185 64.252 63.100 -0.055 0.000 0.795 210 P CB 0.279 31.947 31.700 -0.055 0.000 0.775 211 E N -1.199 118.975 120.200 -0.044 0.000 2.474 211 E HA 0.042 4.397 4.350 0.008 0.000 0.195 211 E C 0.167 176.752 176.600 -0.024 0.000 1.039 211 E CA -0.206 56.175 56.400 -0.031 0.000 0.881 211 E CB -0.562 29.118 29.700 -0.033 0.000 0.970 211 E HN 0.143 nan 8.360 nan 0.000 0.486 212 N N 0.714 119.398 118.700 -0.026 0.000 2.758 212 N HA -0.158 4.587 4.740 0.008 0.000 0.248 212 N C -0.437 175.067 175.510 -0.011 0.000 1.076 212 N CA 0.867 53.908 53.050 -0.015 0.000 0.696 212 N CB -1.393 37.088 38.487 -0.009 0.000 0.979 212 N HN 0.234 nan 8.380 nan 0.000 0.550 213 A N -0.035 122.778 122.820 -0.012 0.000 2.445 213 A HA 0.619 4.944 4.320 0.008 0.000 0.242 213 A C 0.969 178.559 177.584 0.011 0.000 1.075 213 A CA 0.315 52.350 52.037 -0.003 0.000 0.777 213 A CB 0.449 19.452 19.000 0.004 0.000 1.013 213 A HN 0.581 nan 8.150 nan 0.000 0.493 214 A N 1.823 124.644 122.820 0.002 0.000 2.520 214 A HA 0.429 4.754 4.320 0.008 0.000 0.245 214 A C 1.261 178.857 177.584 0.020 0.000 1.072 214 A CA 0.619 52.652 52.037 -0.006 0.000 0.761 214 A CB -0.330 18.645 19.000 -0.040 0.000 1.004 214 A HN 1.554 nan 8.150 nan 0.000 0.499 215 T N -0.405 114.178 114.554 0.048 0.000 3.010 215 T HA 0.214 4.568 4.350 0.008 0.000 0.257 215 T C 1.607 176.346 174.700 0.066 0.000 1.020 215 T CA 0.776 62.973 62.100 0.163 0.000 0.938 215 T CB 0.154 69.137 68.868 0.191 0.000 1.049 215 T HN 0.811 nan 8.240 nan 0.000 0.522 216 G N 3.222 112.003 108.800 -0.032 0.000 2.450 216 G HA2 -0.251 3.713 3.960 0.008 0.000 0.220 216 G HA3 -0.251 3.713 3.960 0.008 0.000 0.220 216 G C 1.519 176.346 174.900 -0.122 0.000 1.130 216 G CA 1.019 46.080 45.100 -0.065 0.000 0.760 216 G HN 0.756 nan 8.290 nan 0.000 0.557 217 K N -0.626 119.632 120.400 -0.237 0.000 2.280 217 K HA -0.090 4.234 4.320 0.008 0.000 0.202 217 K C 1.680 178.058 176.600 -0.371 0.000 1.047 217 K CA 1.119 57.205 56.287 -0.337 0.000 0.942 217 K CB -0.406 31.818 32.500 -0.459 0.000 0.739 217 K HN 0.378 nan 8.250 nan 0.000 0.457 218 Y N 1.260 121.533 120.300 -0.044 0.000 2.544 218 Y HA 0.168 4.724 4.550 0.009 0.000 0.286 218 Y C 0.679 176.542 175.900 -0.062 0.000 1.141 218 Y CA -0.257 57.815 58.100 -0.047 0.000 1.299 218 Y CB 0.289 38.725 38.460 -0.040 0.000 1.030 218 Y HN -0.005 nan 8.280 nan 0.000 0.543 219 I N 0.926 121.513 120.570 0.027 0.000 2.377 219 I HA 0.145 4.319 4.170 0.008 0.000 0.293 219 I C -0.298 175.796 176.117 -0.038 0.000 0.987 219 I CA -0.806 60.487 61.300 -0.013 0.000 1.185 219 I CB 1.301 39.288 38.000 -0.023 0.000 1.341 219 I HN 0.034 nan 8.210 nan 0.000 0.455 220 N N 6.789 125.465 118.700 -0.040 0.000 2.609 220 N HA 0.270 5.015 4.740 0.008 0.000 0.234 220 N C 0.691 176.188 175.510 -0.022 0.000 1.001 220 N CA -0.252 52.778 53.050 -0.033 0.000 0.926 220 N CB 0.753 39.222 38.487 -0.031 0.000 1.130 220 N HN 0.558 nan 8.380 nan 0.000 0.510 221 L N 1.718 122.934 121.223 -0.011 0.000 2.362 221 L HA -0.065 4.279 4.340 0.008 0.000 0.219 221 L C 2.022 178.925 176.870 0.055 0.000 1.134 221 L CA 0.839 55.692 54.840 0.022 0.000 0.807 221 L CB -0.201 41.881 42.059 0.038 0.000 0.927 221 L HN 0.530 nan 8.230 nan 0.000 0.447 222 A N -0.062 122.782 122.820 0.040 0.000 2.125 222 A HA -0.090 4.235 4.320 0.008 0.000 0.219 222 A C 2.080 179.688 177.584 0.041 0.000 1.156 222 A CA 0.998 53.065 52.037 0.049 0.000 0.671 222 A CB -0.418 18.601 19.000 0.031 0.000 0.794 222 A HN 0.441 nan 8.150 nan 0.000 0.459 223 L N -1.161 120.074 121.223 0.021 0.000 2.558 223 L HA 0.155 4.500 4.340 0.008 0.000 0.225 223 L C 0.949 177.832 176.870 0.023 0.000 1.128 223 L CA -0.249 54.598 54.840 0.012 0.000 0.868 223 L CB -0.327 41.722 42.059 -0.016 0.000 1.006 223 L HN 0.383 nan 8.230 nan 0.000 0.454 224 L N 0.000 121.243 121.223 0.033 0.000 2.949 224 L HA 0.000 4.345 4.340 0.008 0.000 0.249 224 L CA 0.000 54.863 54.840 0.038 0.000 0.813 224 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502