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 1dak_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 0.000 174.540 174.600 -0.101 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 K N 0.974 121.291 120.400 -0.139 0.000 2.298 2 K HA 0.546 4.870 4.320 0.008 0.000 0.280 2 K C -0.542 175.687 176.600 -0.617 0.000 1.032 2 K CA -0.270 55.780 56.287 -0.397 0.000 0.958 2 K CB 0.489 32.753 32.500 -0.392 0.000 0.978 2 K HN 0.625 nan 8.250 nan 0.000 0.472 3 R N 2.056 122.059 120.500 -0.829 0.000 2.604 3 R HA 0.442 4.786 4.340 0.008 0.000 0.281 3 R C -1.393 174.346 176.300 -0.936 0.000 1.020 3 R CA -0.758 54.931 56.100 -0.685 0.000 0.899 3 R CB 0.918 31.015 30.300 -0.338 0.000 1.205 3 R HN 0.452 nan 8.270 nan 0.000 0.450 4 Y N 1.114 121.249 120.300 -0.276 0.000 2.492 4 Y HA 0.470 5.025 4.550 0.008 0.000 0.346 4 Y C -1.079 174.837 175.900 0.027 0.000 0.997 4 Y CA -1.114 56.897 58.100 -0.148 0.000 1.025 4 Y CB 1.964 40.279 38.460 -0.242 0.000 1.263 4 Y HN 0.561 nan 8.280 nan 0.000 0.454 5 F N 2.939 122.963 119.950 0.124 0.000 2.427 5 F HA 0.704 5.236 4.527 0.008 0.000 0.346 5 F C -0.984 174.890 175.800 0.124 0.000 1.120 5 F CA -1.019 57.060 58.000 0.131 0.000 1.033 5 F CB 0.787 39.876 39.000 0.149 0.000 1.126 5 F HN 0.210 nan 8.300 nan 0.000 0.462 6 V N 6.137 125.762 119.914 -0.482 0.000 2.364 6 V HA 0.356 4.480 4.120 0.008 0.000 0.272 6 V C 0.181 175.984 176.094 -0.484 0.000 1.036 6 V CA -0.232 61.879 62.300 -0.315 0.000 0.880 6 V CB 1.056 32.765 31.823 -0.190 0.000 0.991 6 V HN 0.909 nan 8.190 nan 0.000 0.460 7 T N 3.415 117.905 114.554 -0.107 0.000 2.927 7 T HA 0.863 5.217 4.350 0.008 0.000 0.286 7 T C 0.004 174.724 174.700 0.034 0.000 1.040 7 T CA 0.095 62.211 62.100 0.028 0.000 1.010 7 T CB 1.849 70.945 68.868 0.380 0.000 1.177 7 T HN 0.912 nan 8.240 nan 0.000 0.546 8 G N -0.282 108.550 108.800 0.054 0.000 2.680 8 G HA2 0.463 4.428 3.960 0.008 0.000 0.290 8 G HA3 0.463 4.428 3.960 0.008 0.000 0.290 8 G C 0.829 175.758 174.900 0.048 0.000 1.355 8 G CA 0.067 45.195 45.100 0.047 0.000 0.903 8 G HN 0.776 nan 8.290 nan 0.000 0.474 9 T N -2.523 112.060 114.554 0.049 0.000 3.035 9 T HA 0.160 4.515 4.350 0.008 0.000 0.268 9 T C 0.457 175.128 174.700 -0.048 0.000 1.109 9 T CA 1.535 63.659 62.100 0.039 0.000 1.119 9 T CB 0.039 68.976 68.868 0.114 0.000 0.900 9 T HN 0.554 nan 8.240 nan 0.000 0.503 10 D N -1.090 119.299 120.400 -0.018 0.000 2.809 10 D HA 0.262 4.907 4.640 0.008 0.000 0.336 10 D C -1.187 175.116 176.300 0.005 0.000 1.367 10 D CA -0.493 53.481 54.000 -0.042 0.000 0.815 10 D CB 1.220 41.985 40.800 -0.058 0.000 1.381 10 D HN -0.035 nan 8.370 nan 0.000 0.471 11 T N -0.167 114.393 114.554 0.012 0.000 2.882 11 T HA 0.404 4.759 4.350 0.008 0.000 0.287 11 T C 0.006 174.725 174.700 0.031 0.000 1.014 11 T CA 0.910 63.025 62.100 0.025 0.000 1.049 11 T CB 0.366 69.253 68.868 0.032 0.000 1.001 11 T HN 0.538 nan 8.240 nan 0.000 0.525 12 E N 0.334 120.555 120.200 0.035 0.000 2.416 12 E HA -0.149 4.206 4.350 0.008 0.000 0.249 12 E C 0.416 177.045 176.600 0.050 0.000 1.124 12 E CA 0.945 57.370 56.400 0.042 0.000 0.732 12 E CB -1.648 28.078 29.700 0.043 0.000 1.286 12 E HN 0.559 nan 8.360 nan 0.000 0.394 13 V N -4.258 115.685 119.914 0.050 0.000 3.604 13 V HA 0.680 4.805 4.120 0.008 0.000 0.277 13 V C 1.377 177.509 176.094 0.064 0.000 1.399 13 V CA 0.885 63.222 62.300 0.062 0.000 1.034 13 V CB 0.959 32.822 31.823 0.067 0.000 0.824 13 V HN 0.808 nan 8.190 nan 0.000 0.439 14 G N 0.788 109.618 108.800 0.051 0.000 2.173 14 G HA2 -0.179 3.785 3.960 0.008 0.000 0.142 14 G HA3 -0.179 3.785 3.960 0.008 0.000 0.142 14 G C 0.580 175.500 174.900 0.033 0.000 1.019 14 G CA 0.224 45.352 45.100 0.047 0.000 0.699 14 G HN 0.404 nan 8.290 nan 0.000 0.495 15 K N -0.072 120.340 120.400 0.019 0.000 2.044 15 K HA -0.101 4.224 4.320 0.008 0.000 0.210 15 K C 2.511 179.109 176.600 -0.003 0.000 1.049 15 K CA 2.006 58.290 56.287 -0.005 0.000 0.927 15 K CB -0.262 32.212 32.500 -0.043 0.000 0.713 15 K HN 0.336 nan 8.250 nan 0.000 0.443 16 T N 0.941 115.498 114.554 0.005 0.000 2.812 16 T HA -0.078 4.277 4.350 0.008 0.000 0.264 16 T C 2.070 176.784 174.700 0.024 0.000 1.042 16 T CA 1.004 63.112 62.100 0.013 0.000 1.140 16 T CB -0.138 68.741 68.868 0.019 0.000 0.870 16 T HN -0.059 nan 8.240 nan 0.000 0.445 17 V N 1.769 121.698 119.914 0.025 0.000 2.295 17 V HA -0.168 3.956 4.120 0.008 0.000 0.246 17 V C 2.884 178.998 176.094 0.033 0.000 1.049 17 V CA 1.767 64.083 62.300 0.027 0.000 1.024 17 V CB -1.136 30.701 31.823 0.024 0.000 0.648 17 V HN 0.526 nan 8.190 nan 0.000 0.447 18 A N -0.739 122.100 122.820 0.033 0.000 1.933 18 A HA -0.193 4.131 4.320 0.008 0.000 0.218 18 A C 2.475 180.084 177.584 0.041 0.000 1.175 18 A CA 2.134 54.192 52.037 0.035 0.000 0.628 18 A CB -0.621 18.399 19.000 0.033 0.000 0.814 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 S N -0.956 114.767 115.700 0.038 0.000 2.382 19 S HA -0.181 4.294 4.470 0.008 0.000 0.228 19 S C 1.910 176.555 174.600 0.075 0.000 1.027 19 S CA 1.378 59.613 58.200 0.059 0.000 0.991 19 S CB -0.616 62.607 63.200 0.037 0.000 0.823 19 S HN 0.733 nan 8.310 nan 0.000 0.469 20 C N 1.604 120.936 119.300 0.054 0.000 2.440 20 C HA 0.062 4.527 4.460 0.008 0.000 0.278 20 C C 3.022 178.033 174.990 0.036 0.000 1.295 20 C CA 0.378 59.424 59.018 0.047 0.000 1.738 20 C CB -1.511 26.252 27.740 0.037 0.000 1.987 20 C HN 0.672 nan 8.230 nan 0.000 0.492 21 A N 0.425 123.269 122.820 0.040 0.000 1.902 21 A HA -0.100 4.224 4.320 0.008 0.000 0.217 21 A C 2.107 179.695 177.584 0.006 0.000 1.181 21 A CA 1.431 53.489 52.037 0.034 0.000 0.623 21 A CB -0.600 18.440 19.000 0.066 0.000 0.818 21 A HN 0.591 nan 8.150 nan 0.000 0.443 22 L N -0.744 120.499 121.223 0.032 0.000 2.017 22 L HA -0.195 4.150 4.340 0.008 0.000 0.208 22 L C 2.610 179.436 176.870 -0.073 0.000 1.073 22 L CA 1.220 56.082 54.840 0.037 0.000 0.745 22 L CB -0.489 41.672 42.059 0.171 0.000 0.894 22 L HN 0.377 nan 8.230 nan 0.000 0.432 23 L N -0.938 120.291 121.223 0.010 0.000 2.046 23 L HA -0.264 4.080 4.340 0.008 0.000 0.208 23 L C 2.732 179.516 176.870 -0.143 0.000 1.077 23 L CA 1.367 56.174 54.840 -0.054 0.000 0.747 23 L CB -0.456 41.650 42.059 0.080 0.000 0.896 23 L HN 0.336 nan 8.230 nan 0.000 0.432 24 Q N -0.546 119.204 119.800 -0.084 0.000 2.084 24 Q HA -0.219 4.126 4.340 0.008 0.000 0.202 24 Q C 2.419 178.339 176.000 -0.132 0.000 0.978 24 Q CA 1.656 57.407 55.803 -0.087 0.000 0.844 24 Q CB -0.299 28.407 28.738 -0.053 0.000 0.898 24 Q HN 0.580 nan 8.270 nan 0.000 0.426 25 A N 1.054 123.782 122.820 -0.155 0.000 1.902 25 A HA -0.128 4.197 4.320 0.008 0.000 0.217 25 A C 2.291 179.730 177.584 -0.242 0.000 1.181 25 A CA 1.598 53.534 52.037 -0.168 0.000 0.623 25 A CB -0.768 18.149 19.000 -0.139 0.000 0.818 25 A HN 0.405 nan 8.150 nan 0.000 0.443 26 A N -0.196 122.345 122.820 -0.466 0.000 1.898 26 A HA -0.155 4.169 4.320 0.008 0.000 0.216 26 A C 2.130 179.562 177.584 -0.254 0.000 1.181 26 A CA 1.966 53.611 52.037 -0.654 0.000 0.620 26 A CB -0.441 17.486 19.000 -1.788 0.000 0.819 26 A HN 0.570 nan 8.150 nan 0.000 0.442 27 K N -0.200 120.075 120.400 -0.208 0.000 2.057 27 K HA -0.076 4.249 4.320 0.008 0.000 0.207 27 K C 2.078 178.629 176.600 -0.083 0.000 1.049 27 K CA 1.233 57.464 56.287 -0.093 0.000 0.931 27 K CB -0.339 32.120 32.500 -0.068 0.000 0.714 27 K HN 0.342 nan 8.250 nan 0.000 0.440 28 A N 0.850 123.611 122.820 -0.097 0.000 2.019 28 A HA -0.059 4.265 4.320 0.008 0.000 0.219 28 A C 2.178 179.711 177.584 -0.084 0.000 1.164 28 A CA 1.684 53.671 52.037 -0.084 0.000 0.644 28 A CB -0.590 18.358 19.000 -0.087 0.000 0.805 28 A HN 0.478 nan 8.150 nan 0.000 0.449 29 A N -1.999 120.769 122.820 -0.087 0.000 2.206 29 A HA 0.393 4.717 4.320 0.008 0.000 0.211 29 A C 1.787 179.251 177.584 -0.200 0.000 1.158 29 A CA 1.321 53.297 52.037 -0.101 0.000 0.761 29 A CB -0.744 18.246 19.000 -0.017 0.000 0.801 29 A HN 1.849 nan 8.150 nan 0.000 0.473 30 G N -2.884 105.817 108.800 -0.165 0.000 2.163 30 G HA2 -0.234 3.730 3.960 0.008 0.000 0.213 30 G HA3 -0.234 3.730 3.960 0.008 0.000 0.213 30 G C -0.040 174.744 174.900 -0.194 0.000 0.991 30 G CA 0.064 45.055 45.100 -0.182 0.000 0.653 30 G HN 0.363 nan 8.290 nan 0.000 0.518 31 Y N 0.257 120.510 120.300 -0.078 0.000 2.300 31 Y HA 0.606 5.160 4.550 0.008 0.000 0.328 31 Y C 1.458 177.358 175.900 0.000 0.000 1.270 31 Y CA -0.288 57.798 58.100 -0.024 0.000 1.352 31 Y CB 0.594 39.007 38.460 -0.078 0.000 1.286 31 Y HN 0.051 nan 8.280 nan 0.000 0.536 32 R N 1.312 121.964 120.500 0.254 0.000 2.287 32 R HA 0.252 4.596 4.340 0.008 0.000 0.327 32 R C -0.414 176.013 176.300 0.213 0.000 1.109 32 R CA -0.412 55.789 56.100 0.169 0.000 1.013 32 R CB 0.266 30.646 30.300 0.133 0.000 1.126 32 R HN 0.719 nan 8.270 nan 0.000 0.503 33 T N -0.847 113.814 114.554 0.179 0.000 2.934 33 T HA 0.801 5.156 4.350 0.008 0.000 0.283 33 T C -0.099 174.716 174.700 0.190 0.000 1.005 33 T CA -0.870 61.372 62.100 0.236 0.000 1.041 33 T CB 2.065 71.038 68.868 0.174 0.000 1.042 33 T HN 0.464 nan 8.240 nan 0.000 0.505 34 A N 0.757 123.716 122.820 0.232 0.000 2.488 34 A HA 0.796 5.121 4.320 0.008 0.000 0.295 34 A C -0.052 177.652 177.584 0.201 0.000 1.045 34 A CA -0.620 51.518 52.037 0.168 0.000 0.703 34 A CB 1.341 20.408 19.000 0.111 0.000 1.271 34 A HN 1.339 nan 8.150 nan 0.000 0.400 35 G N 0.031 108.937 108.800 0.176 0.000 2.389 35 G HA2 0.558 4.522 3.960 0.008 0.000 0.328 35 G HA3 0.558 4.522 3.960 0.008 0.000 0.328 35 G C -1.407 173.629 174.900 0.227 0.000 1.133 35 G CA -0.335 44.877 45.100 0.186 0.000 0.891 35 G HN 0.909 nan 8.290 nan 0.000 0.485 36 Y N 1.009 121.344 120.300 0.060 0.000 2.386 36 Y HA 0.588 5.143 4.550 0.008 0.000 0.334 36 Y C -0.494 175.437 175.900 0.051 0.000 1.002 36 Y CA -1.874 56.258 58.100 0.053 0.000 1.068 36 Y CB 2.467 40.989 38.460 0.103 0.000 1.203 36 Y HN 0.446 nan 8.280 nan 0.000 0.443 37 K N 9.054 129.325 120.400 -0.215 0.000 2.562 37 K HA 0.466 4.790 4.320 0.008 0.000 0.206 37 K C -2.387 173.980 176.600 -0.388 0.000 1.033 37 K CA -2.239 53.911 56.287 -0.229 0.000 1.029 37 K CB 0.969 33.413 32.500 -0.094 0.000 1.393 37 K HN 0.275 nan 8.250 nan 0.000 0.539 38 P HA -0.145 nan 4.420 nan 0.000 0.216 38 P C -0.171 177.056 177.300 -0.121 0.000 1.150 38 P CA 0.666 63.408 63.100 -0.595 0.000 0.837 38 P CB 0.294 31.567 31.700 -0.713 0.000 0.786 39 V N -0.236 119.679 119.914 0.002 0.000 2.531 39 V HA 0.685 4.809 4.120 0.008 0.000 0.301 39 V C -0.230 175.965 176.094 0.169 0.000 1.034 39 V CA -0.833 61.536 62.300 0.114 0.000 0.865 39 V CB 1.624 33.447 31.823 0.000 0.000 0.995 39 V HN 0.147 nan 8.190 nan 0.000 0.424 40 A N 3.576 126.512 122.820 0.194 0.000 2.422 40 A HA 0.934 5.258 4.320 0.008 0.000 0.302 40 A C -0.389 177.352 177.584 0.262 0.000 1.041 40 A CA -0.464 51.683 52.037 0.183 0.000 0.708 40 A CB 2.056 21.132 19.000 0.127 0.000 1.257 40 A HN 1.065 nan 8.150 nan 0.000 0.414 41 S N 0.490 116.320 115.700 0.216 0.000 2.521 41 S HA 0.816 5.290 4.470 0.008 0.000 0.295 41 S C 0.092 174.776 174.600 0.140 0.000 1.098 41 S CA -0.233 58.097 58.200 0.217 0.000 0.999 41 S CB 1.396 64.688 63.200 0.153 0.000 1.034 41 S HN 2.637 nan 8.310 nan 0.000 0.483 42 G N 1.561 110.438 108.800 0.128 0.000 3.043 42 G HA2 0.113 4.078 3.960 0.008 0.000 0.239 42 G HA3 0.113 4.078 3.960 0.008 0.000 0.239 42 G C -0.451 174.498 174.900 0.082 0.000 1.042 42 G CA -0.401 44.752 45.100 0.087 0.000 1.189 42 G HN 1.001 nan 8.290 nan 0.000 0.578 43 S N -0.070 115.675 115.700 0.076 0.000 2.570 43 S HA 0.784 5.258 4.470 0.008 0.000 0.286 43 S C -0.477 174.140 174.600 0.029 0.000 1.099 43 S CA -0.915 57.319 58.200 0.056 0.000 0.913 43 S CB 2.263 65.501 63.200 0.063 0.000 1.085 43 S HN 0.491 nan 8.310 nan 0.000 0.480 44 E N 1.706 121.909 120.200 0.006 0.000 2.214 44 E HA 0.357 4.711 4.350 0.008 0.000 0.274 44 E C -0.482 176.101 176.600 -0.029 0.000 0.977 44 E CA -0.872 55.524 56.400 -0.008 0.000 0.827 44 E CB 0.783 30.478 29.700 -0.010 0.000 1.130 44 E HN 0.529 nan 8.360 nan 0.000 0.394 45 K N 0.257 120.644 120.400 -0.023 0.000 2.298 45 K HA 0.452 4.777 4.320 0.008 0.000 0.280 45 K C -0.168 176.406 176.600 -0.044 0.000 1.032 45 K CA -0.509 55.759 56.287 -0.032 0.000 0.958 45 K CB 0.725 33.214 32.500 -0.018 0.000 0.978 45 K HN 0.560 nan 8.250 nan 0.000 0.472 46 T N -1.255 113.264 114.554 -0.058 0.000 2.812 46 T HA 0.349 4.703 4.350 0.008 0.000 0.294 46 T C -2.180 172.488 174.700 -0.053 0.000 1.159 46 T CA -1.692 60.371 62.100 -0.061 0.000 1.008 46 T CB 1.476 70.290 68.868 -0.089 0.000 1.289 46 T HN 0.328 nan 8.240 nan 0.000 0.514 47 P HA 0.052 nan 4.420 nan 0.000 0.222 47 P C 1.002 178.277 177.300 -0.040 0.000 1.147 47 P CA 0.759 63.837 63.100 -0.036 0.000 0.790 47 P CB 0.159 31.842 31.700 -0.029 0.000 0.780 48 E N -0.875 119.291 120.200 -0.057 0.000 2.474 48 E HA 0.258 4.613 4.350 0.008 0.000 0.194 48 E C 1.231 177.789 176.600 -0.068 0.000 1.041 48 E CA 0.634 56.999 56.400 -0.059 0.000 0.874 48 E CB 0.247 29.901 29.700 -0.076 0.000 0.914 48 E HN 0.203 nan 8.360 nan 0.000 0.498 49 G N 0.845 109.600 108.800 -0.076 0.000 2.331 49 G HA2 -0.126 3.838 3.960 0.008 0.000 0.479 49 G HA3 -0.126 3.838 3.960 0.008 0.000 0.479 49 G C -0.965 173.873 174.900 -0.103 0.000 1.262 49 G CA -0.922 44.134 45.100 -0.073 0.000 1.029 49 G HN 0.049 nan 8.290 nan 0.000 0.487 50 L N 0.643 121.813 121.223 -0.088 0.000 2.426 50 L HA 0.553 4.897 4.340 0.008 0.000 0.271 50 L C 0.542 177.309 176.870 -0.172 0.000 1.169 50 L CA -0.347 54.441 54.840 -0.087 0.000 0.836 50 L CB 0.552 42.588 42.059 -0.039 0.000 1.112 50 L HN 0.419 nan 8.230 nan 0.000 0.465 51 R N 2.727 123.122 120.500 -0.176 0.000 2.532 51 R HA 0.282 4.626 4.340 0.008 0.000 0.297 51 R C -0.857 175.419 176.300 -0.039 0.000 0.984 51 R CA -0.646 55.278 56.100 -0.293 0.000 0.884 51 R CB 1.724 31.801 30.300 -0.371 0.000 1.182 51 R HN 0.611 nan 8.270 nan 0.000 0.442 52 N N 0.721 119.502 118.700 0.136 0.000 2.456 52 N HA 0.013 4.757 4.740 0.008 0.000 0.288 52 N C 0.765 176.362 175.510 0.144 0.000 1.059 52 N CA 0.060 53.198 53.050 0.148 0.000 0.946 52 N CB 1.407 40.003 38.487 0.181 0.000 1.150 52 N HN 0.555 nan 8.380 nan 0.000 0.479 53 S N 2.817 118.572 115.700 0.091 0.000 2.402 53 S HA -0.134 4.341 4.470 0.008 0.000 0.229 53 S C 0.897 175.546 174.600 0.082 0.000 1.021 53 S CA 1.010 59.256 58.200 0.077 0.000 0.974 53 S CB -0.093 63.138 63.200 0.052 0.000 0.800 53 S HN 0.596 nan 8.310 nan 0.000 0.484 54 D N 2.706 123.153 120.400 0.077 0.000 2.097 54 D HA 0.059 4.703 4.640 0.008 0.000 0.195 54 D C 2.345 178.685 176.300 0.068 0.000 0.989 54 D CA 1.604 55.640 54.000 0.060 0.000 0.827 54 D CB -0.828 39.998 40.800 0.044 0.000 0.966 54 D HN 0.538 nan 8.370 nan 0.000 0.456 55 A N 0.536 123.411 122.820 0.090 0.000 1.908 55 A HA -0.142 4.182 4.320 0.008 0.000 0.218 55 A C 2.357 180.019 177.584 0.131 0.000 1.181 55 A CA 1.044 53.121 52.037 0.067 0.000 0.627 55 A CB -0.846 18.173 19.000 0.032 0.000 0.818 55 A HN 0.220 nan 8.150 nan 0.000 0.445 56 L N -0.880 120.472 121.223 0.216 0.000 2.046 56 L HA -0.215 4.130 4.340 0.008 0.000 0.208 56 L C 3.115 180.049 176.870 0.108 0.000 1.077 56 L CA 1.099 56.049 54.840 0.184 0.000 0.747 56 L CB -0.597 41.547 42.059 0.143 0.000 0.896 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 A N 0.169 123.039 122.820 0.082 0.000 1.902 57 A HA -0.159 4.165 4.320 0.008 0.000 0.217 57 A C 2.241 179.862 177.584 0.061 0.000 1.181 57 A CA 1.408 53.482 52.037 0.061 0.000 0.623 57 A CB -0.668 18.361 19.000 0.049 0.000 0.818 57 A HN 0.367 nan 8.150 nan 0.000 0.443 58 L N -0.905 120.356 121.223 0.063 0.000 2.093 58 L HA -0.222 4.123 4.340 0.008 0.000 0.208 58 L C 2.886 179.800 176.870 0.073 0.000 1.085 58 L CA 1.721 56.602 54.840 0.068 0.000 0.755 58 L CB -0.558 41.539 42.059 0.063 0.000 0.904 58 L HN 0.615 nan 8.230 nan 0.000 0.435 59 Q N 0.617 120.460 119.800 0.071 0.000 2.050 59 Q HA -0.209 4.136 4.340 0.008 0.000 0.202 59 Q C 2.330 178.372 176.000 0.070 0.000 0.980 59 Q CA 1.525 57.372 55.803 0.073 0.000 0.840 59 Q CB 0.080 28.876 28.738 0.097 0.000 0.898 59 Q HN 0.403 nan 8.270 nan 0.000 0.424 60 R N -0.021 120.519 120.500 0.067 0.000 2.148 60 R HA 0.005 4.350 4.340 0.008 0.000 0.227 60 R C 1.419 177.745 176.300 0.044 0.000 1.103 60 R CA 1.072 57.203 56.100 0.052 0.000 0.983 60 R CB -0.012 30.316 30.300 0.046 0.000 0.874 60 R HN 0.325 nan 8.270 nan 0.000 0.451 61 N N 0.271 119.001 118.700 0.049 0.000 2.322 61 N HA 0.058 4.803 4.740 0.008 0.000 0.194 61 N C -0.451 175.089 175.510 0.050 0.000 1.126 61 N CA 0.174 53.249 53.050 0.042 0.000 0.845 61 N CB 0.685 39.197 38.487 0.042 0.000 0.976 61 N HN 0.006 nan 8.380 nan 0.000 0.475 62 S N -0.025 115.712 115.700 0.062 0.000 2.586 62 S HA 0.090 4.564 4.470 0.008 0.000 0.274 62 S C 1.479 176.112 174.600 0.055 0.000 1.281 62 S CA -0.649 57.596 58.200 0.074 0.000 1.035 62 S CB 1.727 64.978 63.200 0.085 0.000 0.962 62 S HN 0.332 nan 8.310 nan 0.000 0.512 63 S N 2.254 117.987 115.700 0.056 0.000 2.436 63 S HA 0.088 4.562 4.470 0.008 0.000 0.228 63 S C 0.523 175.148 174.600 0.043 0.000 1.014 63 S CA 0.270 58.494 58.200 0.039 0.000 0.950 63 S CB -0.504 62.717 63.200 0.036 0.000 0.784 63 S HN 0.546 nan 8.310 nan 0.000 0.504 64 L N 1.708 122.964 121.223 0.055 0.000 2.399 64 L HA 0.341 4.685 4.340 0.008 0.000 0.266 64 L C 0.536 177.433 176.870 0.045 0.000 1.114 64 L CA -0.503 54.366 54.840 0.049 0.000 0.804 64 L CB 0.638 42.731 42.059 0.056 0.000 1.146 64 L HN 0.193 nan 8.230 nan 0.000 0.451 65 Q N 3.427 123.250 119.800 0.038 0.000 2.361 65 Q HA 0.411 4.755 4.340 0.008 0.000 0.250 65 Q C -1.113 174.911 176.000 0.040 0.000 1.023 65 Q CA -0.110 55.716 55.803 0.038 0.000 0.915 65 Q CB 0.924 29.681 28.738 0.032 0.000 1.238 65 Q HN 0.443 nan 8.270 nan 0.000 0.451 66 L N 2.082 123.333 121.223 0.046 0.000 2.334 66 L HA 0.423 4.768 4.340 0.008 0.000 0.273 66 L C -0.010 176.891 176.870 0.052 0.000 1.013 66 L CA -1.040 53.826 54.840 0.043 0.000 0.816 66 L CB 1.630 43.715 42.059 0.043 0.000 1.278 66 L HN 0.398 nan 8.230 nan 0.000 0.431 67 D N 0.265 120.693 120.400 0.047 0.000 2.341 67 D HA -0.019 4.625 4.640 0.008 0.000 0.245 67 D C 0.515 176.863 176.300 0.079 0.000 1.106 67 D CA -0.031 54.010 54.000 0.069 0.000 0.905 67 D CB 1.305 42.137 40.800 0.053 0.000 1.202 67 D HN 0.447 nan 8.370 nan 0.000 0.426 68 Y N 2.228 122.541 120.300 0.021 0.000 2.114 68 Y HA -0.301 4.254 4.550 0.007 0.000 0.282 68 Y C 2.195 178.109 175.900 0.023 0.000 1.165 68 Y CA 2.430 60.543 58.100 0.022 0.000 1.148 68 Y CB -0.165 38.301 38.460 0.009 0.000 0.972 68 Y HN 0.501 nan 8.280 nan 0.000 0.504 69 A N -1.192 121.673 122.820 0.075 0.000 2.070 69 A HA -0.164 4.161 4.320 0.008 0.000 0.220 69 A C 2.143 179.691 177.584 -0.059 0.000 1.159 69 A CA 2.039 54.069 52.037 -0.012 0.000 0.656 69 A CB -1.133 17.888 19.000 0.035 0.000 0.800 69 A HN 0.538 nan 8.150 nan 0.000 0.453 70 T N -0.803 113.733 114.554 -0.031 0.000 2.904 70 T HA -0.039 4.316 4.350 0.008 0.000 0.267 70 T C 1.758 176.494 174.700 0.059 0.000 1.059 70 T CA 1.376 63.478 62.100 0.004 0.000 1.137 70 T CB -0.126 68.742 68.868 -0.001 0.000 0.879 70 T HN 0.183 nan 8.240 nan 0.000 0.467 71 V N 1.454 121.346 119.914 -0.037 0.000 2.535 71 V HA 0.091 4.216 4.120 0.008 0.000 0.246 71 V C 1.077 177.124 176.094 -0.078 0.000 1.045 71 V CA 0.858 63.160 62.300 0.004 0.000 1.058 71 V CB -0.282 31.458 31.823 -0.138 0.000 0.689 71 V HN 0.545 nan 8.190 nan 0.000 0.461 72 N N -0.216 118.293 118.700 -0.317 0.000 2.675 72 N HA 0.180 4.924 4.740 0.008 0.000 0.254 72 N C -2.444 172.942 175.510 -0.207 0.000 1.224 72 N CA -1.093 51.775 53.050 -0.304 0.000 0.777 72 N CB 2.214 40.447 38.487 -0.423 0.000 1.256 72 N HN 0.018 nan 8.380 nan 0.000 0.531 73 P HA -0.046 nan 4.420 nan 0.000 0.217 73 P C -0.665 176.424 177.300 -0.352 0.000 1.150 73 P CA 1.209 64.165 63.100 -0.241 0.000 0.832 73 P CB 0.063 31.593 31.700 -0.283 0.000 0.787 74 Y N -0.525 119.692 120.300 -0.138 0.000 2.369 74 Y HA 0.381 4.935 4.550 0.007 0.000 0.337 74 Y C 0.216 175.943 175.900 -0.288 0.000 0.961 74 Y CA -0.390 57.569 58.100 -0.234 0.000 1.186 74 Y CB 0.557 38.939 38.460 -0.130 0.000 1.139 74 Y HN -0.309 nan 8.280 nan 0.000 0.494 75 T N 4.759 119.138 114.554 -0.292 0.000 2.809 75 T HA 0.576 4.931 4.350 0.008 0.000 0.284 75 T C -0.943 173.489 174.700 -0.447 0.000 0.992 75 T CA -0.646 61.334 62.100 -0.199 0.000 0.957 75 T CB 0.416 69.281 68.868 -0.005 0.000 0.942 75 T HN 0.148 nan 8.240 nan 0.000 0.439 76 F N 0.853 120.853 119.950 0.084 0.000 2.508 76 F HA 0.624 5.156 4.527 0.007 0.000 0.325 76 F C 1.221 177.047 175.800 0.042 0.000 1.090 76 F CA -1.293 56.740 58.000 0.054 0.000 0.945 76 F CB 1.451 40.474 39.000 0.037 0.000 1.156 76 F HN 0.663 nan 8.300 nan 0.000 0.463 77 A N 1.221 124.161 122.820 0.199 0.000 1.898 77 A HA -0.091 4.233 4.320 0.008 0.000 0.216 77 A C 0.938 178.585 177.584 0.106 0.000 1.181 77 A CA 0.808 52.914 52.037 0.116 0.000 0.620 77 A CB -0.501 18.546 19.000 0.078 0.000 0.819 77 A HN 0.753 nan 8.150 nan 0.000 0.442 78 E N 1.226 121.491 120.200 0.108 0.000 2.316 78 E HA 0.183 4.537 4.350 0.008 0.000 0.275 78 E C -2.391 174.247 176.600 0.062 0.000 1.029 78 E CA -2.272 54.166 56.400 0.064 0.000 0.871 78 E CB 0.827 30.546 29.700 0.032 0.000 1.022 78 E HN 0.161 nan 8.360 nan 0.000 0.418 79 P HA 0.067 nan 4.420 nan 0.000 0.231 79 P C -0.747 176.571 177.300 0.030 0.000 1.811 79 P CA 0.028 63.157 63.100 0.048 0.000 1.051 79 P CB 0.514 32.241 31.700 0.045 0.000 1.951 80 T N -0.179 114.384 114.554 0.014 0.000 2.693 80 T HA 0.353 4.708 4.350 0.008 0.000 0.278 80 T C -0.486 174.212 174.700 -0.002 0.000 0.994 80 T CA -0.552 61.545 62.100 -0.005 0.000 1.033 80 T CB 1.162 70.004 68.868 -0.043 0.000 1.342 80 T HN -0.007 nan 8.240 nan 0.000 0.538 81 S N 1.453 117.153 115.700 0.001 0.000 2.533 81 S HA 0.244 4.718 4.470 0.008 0.000 0.282 81 S C -1.622 172.967 174.600 -0.018 0.000 1.304 81 S CA -1.125 57.114 58.200 0.065 0.000 1.063 81 S CB 0.620 63.944 63.200 0.207 0.000 0.881 81 S HN 0.453 nan 8.310 nan 0.000 0.493 82 P HA -0.212 nan 4.420 nan 0.000 0.216 82 P C 1.391 178.547 177.300 -0.241 0.000 1.154 82 P CA 1.504 64.509 63.100 -0.158 0.000 0.865 82 P CB -0.214 31.451 31.700 -0.058 0.000 0.789 83 H N -0.544 118.405 119.070 -0.202 0.000 2.387 83 H HA -0.073 4.487 4.556 0.007 0.000 0.299 83 H C 1.846 177.062 175.328 -0.188 0.000 1.099 83 H CA 1.263 57.202 56.048 -0.182 0.000 1.315 83 H CB -1.386 28.312 29.762 -0.106 0.000 1.380 83 H HN 0.163 nan 8.280 nan 0.000 0.513 84 I N 0.207 120.321 120.570 -0.761 0.000 2.163 84 I HA -0.197 3.978 4.170 0.008 0.000 0.240 84 I C 2.677 178.574 176.117 -0.366 0.000 1.081 84 I CA 1.112 62.057 61.300 -0.591 0.000 1.353 84 I CB -0.201 37.500 38.000 -0.497 0.000 1.054 84 I HN 0.174 nan 8.210 nan 0.000 0.407 85 I N -0.011 120.328 120.570 -0.386 0.000 2.439 85 I HA -0.235 3.940 4.170 0.008 0.000 0.251 85 I C 2.645 178.469 176.117 -0.490 0.000 1.139 85 I CA 1.321 62.396 61.300 -0.376 0.000 1.438 85 I CB -0.333 37.458 38.000 -0.349 0.000 1.085 85 I HN 0.133 nan 8.210 nan 0.000 0.427 86 S N 0.417 115.698 115.700 -0.698 0.000 2.359 86 S HA -0.178 4.296 4.470 0.008 0.000 0.224 86 S C 2.309 176.803 174.600 -0.177 0.000 1.035 86 S CA 1.490 59.401 58.200 -0.482 0.000 1.018 86 S CB -0.595 62.365 63.200 -0.400 0.000 0.876 86 S HN 0.585 nan 8.310 nan 0.000 0.448 87 A N 0.441 123.155 122.820 -0.177 0.000 1.898 87 A HA -0.068 4.257 4.320 0.008 0.000 0.216 87 A C 2.142 179.682 177.584 -0.075 0.000 1.181 87 A CA 1.818 53.795 52.037 -0.100 0.000 0.620 87 A CB -0.971 17.968 19.000 -0.102 0.000 0.819 87 A HN 0.644 nan 8.150 nan 0.000 0.442 88 Q N -0.111 119.631 119.800 -0.097 0.000 2.119 88 Q HA -0.134 4.211 4.340 0.008 0.000 0.201 88 Q C 1.627 177.617 176.000 -0.016 0.000 0.972 88 Q CA 1.843 57.611 55.803 -0.058 0.000 0.847 88 Q CB -0.117 28.580 28.738 -0.068 0.000 0.903 88 Q HN 0.763 nan 8.270 nan 0.000 0.433 89 E N -1.467 118.737 120.200 0.005 0.000 2.478 89 E HA 0.113 4.468 4.350 0.008 0.000 0.194 89 E C 0.401 177.043 176.600 0.070 0.000 1.045 89 E CA 0.345 56.785 56.400 0.067 0.000 0.868 89 E CB 0.384 30.180 29.700 0.161 0.000 0.885 89 E HN 0.493 nan 8.360 nan 0.000 0.505 90 G N 2.750 111.577 108.800 0.045 0.000 2.246 90 G HA2 -0.332 3.633 3.960 0.008 0.000 0.273 90 G HA3 -0.332 3.633 3.960 0.008 0.000 0.273 90 G C 0.113 175.059 174.900 0.077 0.000 1.055 90 G CA 0.414 45.540 45.100 0.043 0.000 0.851 90 G HN 0.199 nan 8.290 nan 0.000 0.500 91 R N 0.758 121.334 120.500 0.126 0.000 2.402 91 R HA 0.401 4.745 4.340 0.008 0.000 0.290 91 R C -2.323 174.078 176.300 0.169 0.000 1.321 91 R CA -1.932 54.283 56.100 0.191 0.000 1.283 91 R CB 1.461 31.953 30.300 0.319 0.000 1.111 91 R HN 0.157 nan 8.270 nan 0.000 0.578 92 P HA -0.000 nan 4.420 nan 0.000 0.266 92 P C -0.328 176.938 177.300 -0.056 0.000 1.195 92 P CA 0.291 63.396 63.100 0.009 0.000 0.768 92 P CB 0.900 32.601 31.700 0.002 0.000 0.838 93 I N 2.290 122.720 120.570 -0.233 0.000 2.297 93 I HA 0.172 4.346 4.170 0.008 0.000 0.291 93 I C 0.877 176.799 176.117 -0.325 0.000 1.033 93 I CA -0.413 60.532 61.300 -0.591 0.000 1.253 93 I CB 0.568 38.215 38.000 -0.590 0.000 1.396 93 I HN 0.294 nan 8.210 nan 0.000 0.476 94 E N 4.678 124.786 120.200 -0.153 0.000 2.156 94 E HA 0.193 4.547 4.350 0.008 0.000 0.279 94 E C 0.805 177.357 176.600 -0.079 0.000 0.965 94 E CA -0.223 56.120 56.400 -0.097 0.000 0.789 94 E CB 1.740 31.455 29.700 0.025 0.000 1.098 94 E HN 0.475 nan 8.360 nan 0.000 0.397 95 S N 4.012 119.591 115.700 -0.201 0.000 2.365 95 S HA -0.176 4.299 4.470 0.008 0.000 0.225 95 S C 1.574 176.278 174.600 0.174 0.000 1.039 95 S CA 1.331 59.539 58.200 0.015 0.000 1.033 95 S CB -0.210 62.949 63.200 -0.068 0.000 0.887 95 S HN 0.617 nan 8.310 nan 0.000 0.447 96 L N 1.334 122.612 121.223 0.090 0.000 2.079 96 L HA -0.025 4.320 4.340 0.008 0.000 0.210 96 L C 2.496 179.449 176.870 0.138 0.000 1.081 96 L CA 1.287 56.197 54.840 0.117 0.000 0.752 96 L CB -1.171 40.921 42.059 0.055 0.000 0.896 96 L HN 0.225 nan 8.230 nan 0.000 0.433 97 V N -1.039 118.952 119.914 0.128 0.000 2.358 97 V HA -0.296 3.829 4.120 0.008 0.000 0.246 97 V C 2.477 178.671 176.094 0.167 0.000 1.047 97 V CA 1.650 64.024 62.300 0.123 0.000 1.035 97 V CB -0.421 31.480 31.823 0.131 0.000 0.658 97 V HN 0.370 nan 8.190 nan 0.000 0.452 98 M N -0.316 119.393 119.600 0.181 0.000 2.117 98 M HA -0.166 4.318 4.480 0.008 0.000 0.262 98 M C 2.412 178.975 176.300 0.438 0.000 1.065 98 M CA 1.971 57.345 55.300 0.123 0.000 1.114 98 M CB -0.536 31.777 32.600 -0.479 0.000 1.361 98 M HN 0.279 nan 8.290 nan 0.000 0.408 99 S N 0.554 116.588 115.700 0.557 0.000 2.368 99 S HA -0.046 4.428 4.470 0.008 0.000 0.224 99 S C 2.135 176.894 174.600 0.265 0.000 1.029 99 S CA 1.222 59.739 58.200 0.528 0.000 0.988 99 S CB -0.379 63.059 63.200 0.397 0.000 0.838 99 S HN 0.554 nan 8.310 nan 0.000 0.462 100 A N 1.489 124.419 122.820 0.184 0.000 1.933 100 A HA 0.039 4.364 4.320 0.008 0.000 0.218 100 A C 2.298 179.911 177.584 0.047 0.000 1.175 100 A CA 1.739 53.831 52.037 0.091 0.000 0.628 100 A CB -1.341 17.697 19.000 0.064 0.000 0.814 100 A HN 0.520 nan 8.150 nan 0.000 0.444 101 G N -0.352 108.497 108.800 0.082 0.000 2.408 101 G HA2 -0.108 3.857 3.960 0.008 0.000 0.217 101 G HA3 -0.108 3.857 3.960 0.008 0.000 0.217 101 G C 1.456 176.117 174.900 -0.399 0.000 1.150 101 G CA 1.162 46.236 45.100 -0.043 0.000 0.776 101 G HN 0.478 nan 8.290 nan 0.000 0.542 102 L N 0.765 121.820 121.223 -0.280 0.000 2.056 102 L HA 0.086 4.430 4.340 0.008 0.000 0.207 102 L C 2.784 179.562 176.870 -0.153 0.000 1.078 102 L CA 1.412 56.069 54.840 -0.305 0.000 0.749 102 L CB -0.444 41.688 42.059 0.120 0.000 0.901 102 L HN 0.023 nan 8.230 nan 0.000 0.433 103 R N 0.135 120.603 120.500 -0.054 0.000 2.105 103 R HA -0.075 4.269 4.340 0.008 0.000 0.239 103 R C 2.187 178.452 176.300 -0.057 0.000 1.135 103 R CA 1.370 57.447 56.100 -0.038 0.000 0.967 103 R CB -1.396 28.901 30.300 -0.005 0.000 0.861 103 R HN 0.524 nan 8.270 nan 0.000 0.442 104 A N 1.287 124.061 122.820 -0.077 0.000 1.933 104 A HA -0.078 4.247 4.320 0.008 0.000 0.218 104 A C 2.395 179.932 177.584 -0.077 0.000 1.175 104 A CA 1.004 53.001 52.037 -0.066 0.000 0.628 104 A CB -0.491 18.472 19.000 -0.063 0.000 0.814 104 A HN 0.180 nan 8.150 nan 0.000 0.444 105 L N -0.682 120.460 121.223 -0.135 0.000 2.093 105 L HA -0.162 4.183 4.340 0.008 0.000 0.208 105 L C 2.304 179.145 176.870 -0.049 0.000 1.085 105 L CA 1.339 56.118 54.840 -0.101 0.000 0.755 105 L CB -0.533 41.427 42.059 -0.164 0.000 0.904 105 L HN 0.466 nan 8.230 nan 0.000 0.435 106 E N -0.286 119.881 120.200 -0.055 0.000 2.409 106 E HA -0.218 4.136 4.350 0.008 0.000 0.198 106 E C 2.028 178.623 176.600 -0.007 0.000 1.024 106 E CA 0.426 56.812 56.400 -0.025 0.000 0.861 106 E CB -0.022 29.658 29.700 -0.034 0.000 0.788 106 E HN 0.569 nan 8.360 nan 0.000 0.521 107 Q N 0.355 120.148 119.800 -0.011 0.000 2.119 107 Q HA -0.170 4.175 4.340 0.008 0.000 0.201 107 Q C 2.112 178.119 176.000 0.012 0.000 0.972 107 Q CA 1.341 57.144 55.803 -0.001 0.000 0.847 107 Q CB 0.104 28.839 28.738 -0.005 0.000 0.903 107 Q HN 0.407 nan 8.270 nan 0.000 0.433 108 Q N -1.413 118.397 119.800 0.017 0.000 2.280 108 Q HA 0.353 4.698 4.340 0.008 0.000 0.244 108 Q C 0.114 176.145 176.000 0.053 0.000 0.847 108 Q CA 0.138 55.959 55.803 0.031 0.000 0.945 108 Q CB 0.803 29.558 28.738 0.028 0.000 1.115 108 Q HN 0.066 nan 8.270 nan 0.000 0.513 109 A N 2.274 125.130 122.820 0.059 0.000 2.325 109 A HA 0.448 4.772 4.320 0.008 0.000 0.333 109 A C -0.436 177.220 177.584 0.119 0.000 1.155 109 A CA -0.228 51.871 52.037 0.103 0.000 0.814 109 A CB 0.860 19.927 19.000 0.111 0.000 1.206 109 A HN 0.268 nan 8.150 nan 0.000 0.482 110 D N -1.061 119.455 120.400 0.193 0.000 2.431 110 D HA 0.103 4.748 4.640 0.008 0.000 0.213 110 D C -0.526 175.939 176.300 0.275 0.000 1.130 110 D CA 0.008 54.139 54.000 0.217 0.000 0.834 110 D CB -0.006 40.949 40.800 0.258 0.000 0.985 110 D HN 0.453 nan 8.370 nan 0.000 0.504 111 W N 0.947 122.261 121.300 0.022 0.000 2.957 111 W HA 0.466 5.130 4.660 0.007 0.000 0.327 111 W C -1.983 174.531 176.519 -0.008 0.000 1.039 111 W CA -0.653 56.640 57.345 -0.087 0.000 1.257 111 W CB 1.324 30.623 29.460 -0.269 0.000 1.238 111 W HN -0.282 nan 8.180 nan 0.000 0.406 112 V N 6.999 126.825 119.914 -0.147 0.000 2.495 112 V HA 0.494 4.619 4.120 0.008 0.000 0.298 112 V C -0.540 175.450 176.094 -0.173 0.000 1.031 112 V CA -1.020 61.258 62.300 -0.038 0.000 0.871 112 V CB 1.690 33.494 31.823 -0.033 0.000 0.988 112 V HN 0.471 nan 8.190 nan 0.000 0.432 113 L N 5.646 126.890 121.223 0.035 0.000 2.313 113 L HA 0.730 5.074 4.340 0.008 0.000 0.283 113 L C -0.965 175.989 176.870 0.140 0.000 1.013 113 L CA -0.407 54.462 54.840 0.047 0.000 0.816 113 L CB 1.678 43.855 42.059 0.196 0.000 1.236 113 L HN 0.476 nan 8.230 nan 0.000 0.419 114 V N 4.756 124.753 119.914 0.138 0.000 2.370 114 V HA 0.348 4.473 4.120 0.008 0.000 0.283 114 V C -0.063 175.947 176.094 -0.140 0.000 1.023 114 V CA -0.595 61.819 62.300 0.191 0.000 0.857 114 V CB 1.419 33.549 31.823 0.511 0.000 0.985 114 V HN 0.756 nan 8.190 nan 0.000 0.443 115 E N 3.357 123.457 120.200 -0.165 0.000 2.197 115 E HA 0.549 4.904 4.350 0.008 0.000 0.281 115 E C 0.497 176.820 176.600 -0.462 0.000 0.995 115 E CA -0.301 55.895 56.400 -0.339 0.000 0.808 115 E CB 1.615 31.217 29.700 -0.163 0.000 1.093 115 E HN 0.808 nan 8.360 nan 0.000 0.394 116 G N 2.416 110.724 108.800 -0.819 0.000 2.516 116 G HA2 0.502 4.467 3.960 0.008 0.000 0.276 116 G HA3 0.502 4.467 3.960 0.008 0.000 0.276 116 G C -0.900 173.769 174.900 -0.384 0.000 1.390 116 G CA -0.044 44.563 45.100 -0.821 0.000 1.050 116 G HN 0.600 nan 8.290 nan 0.000 0.519 117 A N -1.649 121.006 122.820 -0.276 0.000 2.356 117 A HA 0.801 5.126 4.320 0.008 0.000 0.310 117 A C 0.735 178.347 177.584 0.046 0.000 1.075 117 A CA 0.678 52.737 52.037 0.037 0.000 0.746 117 A CB 0.827 19.976 19.000 0.248 0.000 1.221 117 A HN 2.577 nan 8.150 nan 0.000 0.443 118 G N 1.493 110.316 108.800 0.038 0.000 2.566 118 G HA2 0.196 4.161 3.960 0.008 0.000 0.280 118 G HA3 0.196 4.161 3.960 0.008 0.000 0.280 118 G C 0.780 175.699 174.900 0.033 0.000 1.225 118 G CA 0.350 45.477 45.100 0.045 0.000 0.966 118 G HN 2.058 nan 8.290 nan 0.000 0.560 119 G N -2.332 106.503 108.800 0.058 0.000 2.583 119 G HA2 0.432 4.397 3.960 0.008 0.000 0.280 119 G HA3 0.432 4.397 3.960 0.008 0.000 0.280 119 G C 0.919 175.903 174.900 0.139 0.000 1.376 119 G CA 0.598 45.751 45.100 0.088 0.000 1.043 119 G HN 0.958 nan 8.290 nan 0.000 0.538 120 W N -0.671 120.592 121.300 -0.061 0.000 2.335 120 W HA -0.097 4.567 4.660 0.007 0.000 0.311 120 W C 1.059 177.493 176.519 -0.141 0.000 1.213 120 W CA 0.924 58.173 57.345 -0.160 0.000 1.274 120 W CB -0.090 29.154 29.460 -0.360 0.000 1.148 120 W HN 0.238 nan 8.180 nan 0.000 0.498 121 F N 1.301 121.264 119.950 0.022 0.000 2.660 121 F HA 0.145 4.676 4.527 0.007 0.000 0.297 121 F C 0.837 176.586 175.800 -0.085 0.000 1.132 121 F CA 0.197 58.135 58.000 -0.104 0.000 1.372 121 F CB -0.910 38.096 39.000 0.010 0.000 1.003 121 F HN -0.449 nan 8.300 nan 0.000 0.524 122 T N 3.673 118.301 114.554 0.124 0.000 2.822 122 T HA 0.018 4.372 4.350 0.008 0.000 0.288 122 T C -2.310 172.407 174.700 0.027 0.000 0.991 122 T CA -0.549 61.613 62.100 0.104 0.000 1.176 122 T CB 0.283 69.261 68.868 0.183 0.000 0.951 122 T HN -0.099 nan 8.240 nan 0.000 0.526 123 P HA 0.254 nan 4.420 nan 0.000 0.275 123 P C 0.330 177.560 177.300 -0.116 0.000 1.227 123 P CA -0.277 62.688 63.100 -0.225 0.000 0.781 123 P CB 0.684 31.988 31.700 -0.660 0.000 0.906 124 L N 0.606 121.765 121.223 -0.107 0.000 2.575 124 L HA 0.180 4.525 4.340 0.008 0.000 0.228 124 L C 1.065 177.941 176.870 0.010 0.000 1.075 124 L CA 0.485 55.282 54.840 -0.072 0.000 0.867 124 L CB 0.114 42.103 42.059 -0.117 0.000 1.097 124 L HN 0.474 nan 8.230 nan 0.000 0.485 125 S N -2.889 112.845 115.700 0.056 0.000 2.776 125 S HA 0.278 4.753 4.470 0.008 0.000 0.292 125 S C -0.249 174.380 174.600 0.048 0.000 1.187 125 S CA -0.656 57.584 58.200 0.066 0.000 0.834 125 S CB 1.357 64.584 63.200 0.046 0.000 1.199 125 S HN -0.094 nan 8.310 nan 0.000 0.514 126 D N 1.018 121.455 120.400 0.060 0.000 2.371 126 D HA 0.106 4.750 4.640 0.008 0.000 0.221 126 D C 1.407 177.711 176.300 0.007 0.000 0.986 126 D CA 1.699 55.720 54.000 0.035 0.000 0.899 126 D CB -0.034 40.794 40.800 0.046 0.000 0.902 126 D HN 0.753 nan 8.370 nan 0.000 0.530 127 T N -3.492 111.085 114.554 0.038 0.000 3.111 127 T HA 0.238 4.592 4.350 0.008 0.000 0.284 127 T C -0.124 174.663 174.700 0.144 0.000 0.983 127 T CA -0.642 61.491 62.100 0.055 0.000 0.900 127 T CB -0.174 68.723 68.868 0.048 0.000 1.132 127 T HN -0.078 nan 8.240 nan 0.000 0.531 128 F N 2.835 122.741 119.950 -0.074 0.000 2.574 128 F HA 0.624 5.155 4.527 0.008 0.000 0.313 128 F C -0.357 175.387 175.800 -0.093 0.000 1.130 128 F CA -0.582 57.377 58.000 -0.069 0.000 0.936 128 F CB 2.051 41.007 39.000 -0.072 0.000 1.219 128 F HN 0.227 nan 8.300 nan 0.000 0.445 129 T N 1.615 115.854 114.554 -0.525 0.000 2.949 129 T HA 0.351 4.706 4.350 0.008 0.000 0.287 129 T C 0.704 175.040 174.700 -0.606 0.000 1.034 129 T CA -0.387 61.472 62.100 -0.401 0.000 1.018 129 T CB 1.078 69.853 68.868 -0.155 0.000 1.135 129 T HN 0.442 nan 8.240 nan 0.000 0.532 130 F N 1.239 120.930 119.950 -0.430 0.000 2.161 130 F HA 0.064 4.596 4.527 0.007 0.000 0.300 130 F C 2.795 178.221 175.800 -0.623 0.000 1.089 130 F CA 1.462 59.218 58.000 -0.408 0.000 1.282 130 F CB -1.036 37.826 39.000 -0.230 0.000 1.010 130 F HN 0.814 nan 8.300 nan 0.000 0.485 131 A N -0.257 122.184 122.820 -0.632 0.000 1.940 131 A HA -0.218 4.107 4.320 0.008 0.000 0.219 131 A C 2.066 179.355 177.584 -0.491 0.000 1.176 131 A CA 2.042 53.458 52.037 -1.035 0.000 0.631 131 A CB -0.844 17.459 19.000 -1.162 0.000 0.814 131 A HN 0.349 nan 8.150 nan 0.000 0.446 132 D N -1.516 118.635 120.400 -0.415 0.000 2.117 132 D HA -0.183 4.461 4.640 0.008 0.000 0.197 132 D C 1.590 177.793 176.300 -0.162 0.000 0.987 132 D CA 1.368 55.187 54.000 -0.301 0.000 0.829 132 D CB -0.437 40.076 40.800 -0.479 0.000 0.961 132 D HN 0.771 nan 8.370 nan 0.000 0.460 133 W N 1.713 122.760 121.300 -0.421 0.000 2.381 133 W HA -0.179 4.485 4.660 0.008 0.000 0.301 133 W C 2.130 178.585 176.519 -0.107 0.000 1.205 133 W CA 1.092 58.399 57.345 -0.063 0.000 1.285 133 W CB -0.361 29.099 29.460 -0.000 0.000 1.133 133 W HN -0.245 nan 8.180 nan 0.000 0.521 134 V N 0.396 120.160 119.914 -0.249 0.000 2.407 134 V HA -0.348 3.776 4.120 0.008 0.000 0.248 134 V C 2.196 178.102 176.094 -0.312 0.000 1.055 134 V CA 2.456 64.463 62.300 -0.487 0.000 1.049 134 V CB -1.551 29.862 31.823 -0.684 0.000 0.662 134 V HN 0.205 nan 8.190 nan 0.000 0.455 135 T N -0.885 113.559 114.554 -0.184 0.000 2.746 135 T HA -0.273 4.082 4.350 0.008 0.000 0.267 135 T C 1.948 176.581 174.700 -0.113 0.000 1.039 135 T CA 1.729 63.783 62.100 -0.076 0.000 1.142 135 T CB -0.229 68.637 68.868 -0.003 0.000 0.866 135 T HN 0.483 nan 8.240 nan 0.000 0.444 136 Q N 0.276 119.992 119.800 -0.140 0.000 2.061 136 Q HA -0.121 4.224 4.340 0.008 0.000 0.204 136 Q C 2.300 178.168 176.000 -0.220 0.000 0.984 136 Q CA 1.143 56.869 55.803 -0.129 0.000 0.846 136 Q CB 0.049 28.744 28.738 -0.071 0.000 0.902 136 Q HN 0.384 nan 8.270 nan 0.000 0.421 137 E N -0.010 119.942 120.200 -0.413 0.000 2.427 137 E HA -0.094 4.260 4.350 0.008 0.000 0.196 137 E C 0.039 176.480 176.600 -0.265 0.000 1.028 137 E CA 0.321 56.470 56.400 -0.420 0.000 0.864 137 E CB 0.316 29.563 29.700 -0.756 0.000 0.813 137 E HN 0.282 nan 8.360 nan 0.000 0.514 138 Q N -0.342 119.333 119.800 -0.208 0.000 2.468 138 Q HA -0.205 4.140 4.340 0.008 0.000 0.289 138 Q C -0.372 175.556 176.000 -0.120 0.000 1.299 138 Q CA 0.581 56.309 55.803 -0.125 0.000 0.838 138 Q CB -2.327 26.355 28.738 -0.093 0.000 1.195 138 Q HN 0.337 nan 8.270 nan 0.000 0.456 139 L N 1.322 122.461 121.223 -0.141 0.000 2.380 139 L HA 0.277 4.622 4.340 0.008 0.000 0.273 139 L C -1.636 175.231 176.870 -0.005 0.000 1.138 139 L CA -1.739 53.047 54.840 -0.090 0.000 0.832 139 L CB 0.248 42.276 42.059 -0.051 0.000 1.124 139 L HN -0.115 nan 8.230 nan 0.000 0.454 140 P HA 0.126 nan 4.420 nan 0.000 0.271 140 P C -0.870 176.538 177.300 0.181 0.000 1.216 140 P CA -0.216 62.925 63.100 0.068 0.000 0.771 140 P CB 0.929 32.662 31.700 0.055 0.000 0.864 141 V N 4.784 124.800 119.914 0.171 0.000 2.483 141 V HA 0.397 4.521 4.120 0.008 0.000 0.295 141 V C 0.420 176.611 176.094 0.163 0.000 1.035 141 V CA -0.569 61.865 62.300 0.223 0.000 0.896 141 V CB 1.488 33.410 31.823 0.164 0.000 0.986 141 V HN 0.391 nan 8.190 nan 0.000 0.447 142 I N 4.964 125.630 120.570 0.160 0.000 2.362 142 I HA 0.375 4.549 4.170 0.008 0.000 0.289 142 I C -0.701 175.474 176.117 0.096 0.000 0.994 142 I CA -0.621 60.738 61.300 0.098 0.000 1.158 142 I CB 1.722 39.746 38.000 0.040 0.000 1.315 142 I HN 0.419 nan 8.210 nan 0.000 0.451 143 L N 8.681 129.975 121.223 0.119 0.000 2.264 143 L HA 0.459 4.803 4.340 0.008 0.000 0.289 143 L C -0.575 176.395 176.870 0.166 0.000 1.044 143 L CA -0.215 54.694 54.840 0.114 0.000 0.807 143 L CB 1.338 43.441 42.059 0.073 0.000 1.192 143 L HN 0.288 nan 8.230 nan 0.000 0.425 144 V N 6.347 126.331 119.914 0.117 0.000 2.406 144 V HA 0.342 4.466 4.120 0.008 0.000 0.272 144 V C -0.113 176.070 176.094 0.148 0.000 1.043 144 V CA -0.560 61.818 62.300 0.130 0.000 0.915 144 V CB 1.358 33.225 31.823 0.074 0.000 0.988 144 V HN 0.532 nan 8.190 nan 0.000 0.466 145 V N 4.510 124.558 119.914 0.223 0.000 2.328 145 V HA 0.510 4.635 4.120 0.008 0.000 0.278 145 V C 0.898 177.096 176.094 0.175 0.000 1.021 145 V CA -0.465 61.952 62.300 0.195 0.000 0.838 145 V CB 1.464 33.428 31.823 0.237 0.000 0.999 145 V HN 0.940 nan 8.190 nan 0.000 0.447 146 G N 4.070 112.947 108.800 0.128 0.000 2.360 146 G HA2 0.389 4.354 3.960 0.008 0.000 0.279 146 G HA3 0.389 4.354 3.960 0.008 0.000 0.279 146 G C -0.183 174.777 174.900 0.100 0.000 1.189 146 G CA -0.241 44.925 45.100 0.109 0.000 0.941 146 G HN 0.573 nan 8.290 nan 0.000 0.445 147 V N 4.377 124.350 119.914 0.098 0.000 2.397 147 V HA 0.324 4.449 4.120 0.008 0.000 0.262 147 V C 0.533 176.608 176.094 -0.033 0.000 1.047 147 V CA 0.294 62.624 62.300 0.052 0.000 1.003 147 V CB -0.766 31.091 31.823 0.057 0.000 1.037 147 V HN 0.972 nan 8.190 nan 0.000 0.480 148 K N 3.647 123.992 120.400 -0.090 0.000 2.615 148 K HA 0.551 4.875 4.320 0.008 0.000 0.291 148 K C -1.318 175.160 176.600 -0.203 0.000 1.017 148 K CA -1.268 54.925 56.287 -0.156 0.000 0.882 148 K CB 1.341 33.807 32.500 -0.056 0.000 1.522 148 K HN 0.212 nan 8.250 nan 0.000 0.412 149 L N 1.495 122.594 121.223 -0.206 0.000 2.559 149 L HA 0.221 4.566 4.340 0.008 0.000 0.274 149 L C 1.158 178.005 176.870 -0.039 0.000 1.205 149 L CA 2.656 57.421 54.840 -0.126 0.000 0.907 149 L CB 0.056 42.062 42.059 -0.090 0.000 1.153 149 L HN 1.025 nan 8.230 nan 0.000 0.490 150 G N 1.984 110.786 108.800 0.004 0.000 2.195 150 G HA2 -0.335 3.629 3.960 0.008 0.000 0.224 150 G HA3 -0.335 3.629 3.960 0.008 0.000 0.224 150 G C 1.031 175.814 174.900 -0.195 0.000 0.990 150 G CA 0.511 45.533 45.100 -0.130 0.000 0.639 150 G HN 1.134 nan 8.290 nan 0.000 0.514 151 C N 0.125 119.430 119.300 0.008 0.000 2.448 151 C HA 0.455 4.919 4.460 0.008 0.000 0.280 151 C C 2.557 177.549 174.990 0.004 0.000 1.398 151 C CA 1.036 60.083 59.018 0.048 0.000 1.774 151 C CB -1.262 26.540 27.740 0.104 0.000 1.888 151 C HN 0.505 nan 8.230 nan 0.000 0.519 152 I N 2.318 122.887 120.570 -0.002 0.000 2.142 152 I HA -0.166 4.008 4.170 0.008 0.000 0.240 152 I C 2.791 178.833 176.117 -0.126 0.000 1.078 152 I CA 2.272 63.501 61.300 -0.118 0.000 1.343 152 I CB -0.731 37.146 38.000 -0.205 0.000 1.046 152 I HN 0.430 nan 8.210 nan 0.000 0.405 153 N N 0.747 119.365 118.700 -0.136 0.000 2.043 153 N HA -0.244 4.501 4.740 0.008 0.000 0.193 153 N C 1.904 177.387 175.510 -0.045 0.000 1.037 153 N CA 1.938 54.915 53.050 -0.122 0.000 0.851 153 N CB -0.317 38.067 38.487 -0.172 0.000 1.027 153 N HN 0.425 nan 8.380 nan 0.000 0.422 154 H N -0.988 118.068 119.070 -0.024 0.000 2.353 154 H HA 0.017 4.577 4.556 0.007 0.000 0.300 154 H C 1.926 177.216 175.328 -0.062 0.000 1.090 154 H CA 0.974 57.009 56.048 -0.022 0.000 1.327 154 H CB -0.040 29.725 29.762 0.005 0.000 1.383 154 H HN 0.410 nan 8.280 nan 0.000 0.508 155 A N 1.028 123.858 122.820 0.018 0.000 1.902 155 A HA -0.175 4.149 4.320 0.008 0.000 0.217 155 A C 2.352 179.848 177.584 -0.146 0.000 1.181 155 A CA 1.450 53.427 52.037 -0.101 0.000 0.623 155 A CB -0.483 18.391 19.000 -0.210 0.000 0.818 155 A HN 0.288 nan 8.150 nan 0.000 0.443 156 M N -0.719 118.800 119.600 -0.134 0.000 2.175 156 M HA -0.063 4.422 4.480 0.008 0.000 0.264 156 M C 2.132 178.360 176.300 -0.121 0.000 1.063 156 M CA 1.184 56.399 55.300 -0.142 0.000 1.119 156 M CB -0.556 31.969 32.600 -0.125 0.000 1.377 156 M HN 0.360 nan 8.290 nan 0.000 0.415 157 L N -0.456 120.728 121.223 -0.064 0.000 2.017 157 L HA -0.197 4.147 4.340 0.008 0.000 0.208 157 L C 2.579 179.381 176.870 -0.113 0.000 1.073 157 L CA 1.464 56.280 54.840 -0.040 0.000 0.745 157 L CB -1.097 40.992 42.059 0.050 0.000 0.894 157 L HN 0.306 nan 8.230 nan 0.000 0.432 158 T N -0.140 114.336 114.554 -0.129 0.000 2.708 158 T HA -0.178 4.177 4.350 0.008 0.000 0.266 158 T C 2.013 176.486 174.700 -0.379 0.000 1.037 158 T CA 1.327 63.272 62.100 -0.259 0.000 1.146 158 T CB -0.329 68.431 68.868 -0.180 0.000 0.865 158 T HN 0.440 nan 8.240 nan 0.000 0.435 159 A N 1.202 123.849 122.820 -0.287 0.000 1.908 159 A HA -0.207 4.117 4.320 0.008 0.000 0.218 159 A C 2.290 179.678 177.584 -0.327 0.000 1.181 159 A CA 2.025 53.885 52.037 -0.294 0.000 0.627 159 A CB -0.815 18.045 19.000 -0.234 0.000 0.818 159 A HN 0.574 nan 8.150 nan 0.000 0.445 160 Q N -0.419 119.192 119.800 -0.316 0.000 2.084 160 Q HA -0.126 4.218 4.340 0.008 0.000 0.202 160 Q C 1.941 177.598 176.000 -0.572 0.000 0.978 160 Q CA 1.939 57.484 55.803 -0.431 0.000 0.844 160 Q CB -0.187 28.344 28.738 -0.345 0.000 0.898 160 Q HN 0.406 nan 8.270 nan 0.000 0.426 161 V N 0.777 120.460 119.914 -0.385 0.000 2.427 161 V HA -0.256 3.869 4.120 0.008 0.000 0.248 161 V C 2.198 178.091 176.094 -0.335 0.000 1.051 161 V CA 1.460 63.606 62.300 -0.255 0.000 1.048 161 V CB -0.410 31.319 31.823 -0.157 0.000 0.666 161 V HN 0.391 nan 8.190 nan 0.000 0.456 162 I N -0.341 119.869 120.570 -0.599 0.000 2.179 162 I HA -0.309 3.866 4.170 0.008 0.000 0.242 162 I C 2.690 178.655 176.117 -0.254 0.000 1.088 162 I CA 1.668 62.612 61.300 -0.593 0.000 1.357 162 I CB -0.368 37.200 38.000 -0.720 0.000 1.051 162 I HN 0.355 nan 8.210 nan 0.000 0.409 163 Q N -0.395 119.262 119.800 -0.240 0.000 2.124 163 Q HA -0.223 4.122 4.340 0.008 0.000 0.202 163 Q C 2.220 178.231 176.000 0.018 0.000 0.977 163 Q CA 1.214 56.946 55.803 -0.118 0.000 0.850 163 Q CB -0.182 28.470 28.738 -0.144 0.000 0.901 163 Q HN 0.568 nan 8.270 nan 0.000 0.429 164 H N 0.196 119.238 119.070 -0.046 0.000 2.387 164 H HA -0.010 4.550 4.556 0.008 0.000 0.299 164 H C 1.829 177.171 175.328 0.023 0.000 1.090 164 H CA 1.248 57.295 56.048 -0.001 0.000 1.332 164 H CB -0.302 29.473 29.762 0.022 0.000 1.386 164 H HN 0.296 nan 8.280 nan 0.000 0.516 165 A N -0.154 122.762 122.820 0.161 0.000 2.216 165 A HA 0.182 4.506 4.320 0.008 0.000 0.214 165 A C 2.025 179.659 177.584 0.084 0.000 1.160 165 A CA 1.187 53.306 52.037 0.137 0.000 0.725 165 A CB -0.606 18.507 19.000 0.188 0.000 0.784 165 A HN 0.559 nan 8.150 nan 0.000 0.472 166 G N -1.830 107.006 108.800 0.061 0.000 2.143 166 G HA2 -0.209 3.756 3.960 0.008 0.000 0.249 166 G HA3 -0.209 3.756 3.960 0.008 0.000 0.249 166 G C 0.081 174.991 174.900 0.017 0.000 0.981 166 G CA 0.351 45.472 45.100 0.036 0.000 0.665 166 G HN 0.442 nan 8.290 nan 0.000 0.528 167 L N 0.490 121.719 121.223 0.010 0.000 2.416 167 L HA 0.581 4.925 4.340 0.008 0.000 0.262 167 L C 0.776 177.633 176.870 -0.022 0.000 1.093 167 L CA -0.645 54.194 54.840 -0.001 0.000 0.801 167 L CB 1.248 43.317 42.059 0.016 0.000 1.191 167 L HN 0.080 nan 8.230 nan 0.000 0.459 168 T N 2.505 117.054 114.554 -0.009 0.000 2.771 168 T HA 0.300 4.654 4.350 0.008 0.000 0.291 168 T C -0.282 174.418 174.700 -0.000 0.000 0.954 168 T CA -0.315 61.784 62.100 -0.002 0.000 1.045 168 T CB 0.935 69.813 68.868 0.017 0.000 0.917 168 T HN 0.196 nan 8.240 nan 0.000 0.484 169 L N 4.364 125.577 121.223 -0.018 0.000 2.334 169 L HA 0.508 4.853 4.340 0.008 0.000 0.286 169 L C 1.228 178.125 176.870 0.044 0.000 1.108 169 L CA -0.069 54.765 54.840 -0.011 0.000 0.875 169 L CB -0.191 41.834 42.059 -0.056 0.000 1.246 169 L HN 0.776 nan 8.230 nan 0.000 0.439 170 A N 3.583 126.453 122.820 0.082 0.000 2.014 170 A HA 0.523 4.848 4.320 0.008 0.000 0.218 170 A C 1.066 178.700 177.584 0.083 0.000 1.163 170 A CA 1.043 53.142 52.037 0.104 0.000 0.652 170 A CB -0.510 18.596 19.000 0.177 0.000 0.808 170 A HN 0.892 nan 8.150 nan 0.000 0.449 171 G N -2.759 106.100 108.800 0.098 0.000 2.313 171 G HA2 0.423 4.388 3.960 0.008 0.000 0.296 171 G HA3 0.423 4.388 3.960 0.008 0.000 0.296 171 G C -1.282 173.743 174.900 0.210 0.000 1.356 171 G CA -0.239 44.933 45.100 0.120 0.000 0.833 171 G HN 0.892 nan 8.290 nan 0.000 0.552 172 W N -0.414 120.876 121.300 -0.016 0.000 3.033 172 W HA 0.774 5.438 4.660 0.006 0.000 0.336 172 W C -1.832 174.686 176.519 -0.002 0.000 1.173 172 W CA -1.492 55.845 57.345 -0.012 0.000 1.185 172 W CB 1.166 30.616 29.460 -0.016 0.000 1.425 172 W HN 0.613 nan 8.180 nan 0.000 0.536 173 V N 2.439 122.411 119.914 0.096 0.000 2.487 173 V HA 0.621 4.745 4.120 0.008 0.000 0.298 173 V C 0.194 176.317 176.094 0.047 0.000 1.028 173 V CA -0.850 61.395 62.300 -0.092 0.000 0.860 173 V CB 1.029 32.841 31.823 -0.018 0.000 0.991 173 V HN 0.749 nan 8.190 nan 0.000 0.427 174 A N 3.768 126.509 122.820 -0.133 0.000 2.320 174 A HA 0.661 4.985 4.320 0.008 0.000 0.287 174 A C -0.121 177.506 177.584 0.072 0.000 1.181 174 A CA -0.201 51.891 52.037 0.092 0.000 0.831 174 A CB -0.001 19.016 19.000 0.027 0.000 1.102 174 A HN 0.820 nan 8.150 nan 0.000 0.513 175 N N 1.935 120.707 118.700 0.121 0.000 2.443 175 N HA 0.318 5.062 4.740 0.008 0.000 0.269 175 N C -1.607 173.972 175.510 0.116 0.000 0.985 175 N CA -0.496 52.607 53.050 0.088 0.000 0.921 175 N CB 1.221 39.756 38.487 0.081 0.000 1.195 175 N HN 0.454 nan 8.380 nan 0.000 0.492 176 D N 3.233 123.703 120.400 0.117 0.000 2.470 176 D HA 0.028 4.672 4.640 0.008 0.000 0.226 176 D C 1.574 177.993 176.300 0.199 0.000 1.196 176 D CA -0.094 54.002 54.000 0.159 0.000 0.979 176 D CB 0.593 41.484 40.800 0.151 0.000 1.059 176 D HN 0.450 nan 8.370 nan 0.000 0.515 177 V N 0.663 120.671 119.914 0.158 0.000 2.809 177 V HA -0.036 4.088 4.120 0.008 0.000 0.256 177 V C 1.014 177.231 176.094 0.206 0.000 1.080 177 V CA 1.065 63.474 62.300 0.183 0.000 1.102 177 V CB -1.010 30.880 31.823 0.110 0.000 0.705 177 V HN 0.467 nan 8.190 nan 0.000 0.475 178 T N -3.937 110.625 114.554 0.014 0.000 2.887 178 T HA 0.674 5.029 4.350 0.008 0.000 0.292 178 T C -3.186 171.141 174.700 -0.622 0.000 1.087 178 T CA -2.176 59.713 62.100 -0.353 0.000 1.009 178 T CB 1.863 70.578 68.868 -0.254 0.000 1.203 178 T HN 0.080 nan 8.240 nan 0.000 0.518 179 P HA 0.271 nan 4.420 nan 0.000 0.269 179 P C -2.501 174.582 177.300 -0.361 0.000 1.217 179 P CA -0.830 61.776 63.100 -0.822 0.000 0.783 179 P CB -0.931 30.203 31.700 -0.943 0.000 0.898 180 P HA 0.123 nan 4.420 nan 0.000 0.262 180 P C 0.247 177.473 177.300 -0.124 0.000 1.182 180 P CA 0.718 63.714 63.100 -0.173 0.000 0.761 180 P CB 0.216 31.815 31.700 -0.169 0.000 0.795 181 G N 1.784 110.549 108.800 -0.059 0.000 2.597 181 G HA2 0.282 4.247 3.960 0.008 0.000 0.317 181 G HA3 0.282 4.247 3.960 0.008 0.000 0.317 181 G C 0.682 175.581 174.900 -0.002 0.000 1.230 181 G CA -0.656 44.414 45.100 -0.049 0.000 0.996 181 G HN 0.403 nan 8.290 nan 0.000 0.490 182 K N -0.583 119.812 120.400 -0.009 0.000 2.059 182 K HA -0.127 4.197 4.320 0.008 0.000 0.212 182 K C 1.387 178.016 176.600 0.048 0.000 1.050 182 K CA 1.271 57.566 56.287 0.013 0.000 0.927 182 K CB 0.038 32.539 32.500 0.001 0.000 0.714 182 K HN 0.226 nan 8.250 nan 0.000 0.447 183 R N -0.173 120.360 120.500 0.055 0.000 2.586 183 R HA 0.040 4.385 4.340 0.008 0.000 0.306 183 R C 0.889 177.280 176.300 0.151 0.000 1.079 183 R CA 0.167 56.334 56.100 0.111 0.000 1.083 183 R CB -0.526 29.864 30.300 0.149 0.000 1.306 183 R HN 0.477 nan 8.270 nan 0.000 0.567 184 H N 1.159 120.253 119.070 0.039 0.000 2.290 184 H HA -0.098 4.462 4.556 0.007 0.000 0.298 184 H C 1.844 177.237 175.328 0.110 0.000 1.087 184 H CA 2.492 58.573 56.048 0.055 0.000 1.291 184 H CB 0.379 30.149 29.762 0.014 0.000 1.369 184 H HN 0.259 nan 8.280 nan 0.000 0.492 185 A N 0.404 123.363 122.820 0.230 0.000 1.902 185 A HA -0.183 4.141 4.320 0.008 0.000 0.217 185 A C 2.201 179.838 177.584 0.089 0.000 1.181 185 A CA 1.887 54.020 52.037 0.159 0.000 0.623 185 A CB -0.420 18.664 19.000 0.139 0.000 0.818 185 A HN 0.620 nan 8.150 nan 0.000 0.443 186 E N -1.396 118.859 120.200 0.092 0.000 2.106 186 E HA -0.151 4.203 4.350 0.008 0.000 0.192 186 E C 1.678 178.289 176.600 0.019 0.000 0.984 186 E CA 1.275 57.707 56.400 0.054 0.000 0.806 186 E CB -0.382 29.355 29.700 0.061 0.000 0.750 186 E HN 0.754 nan 8.360 nan 0.000 0.458 187 Y N -0.082 120.177 120.300 -0.068 0.000 2.200 187 Y HA -0.159 4.397 4.550 0.010 0.000 0.290 187 Y C 2.112 177.963 175.900 -0.083 0.000 1.137 187 Y CA 1.122 59.166 58.100 -0.094 0.000 1.163 187 Y CB -0.010 38.372 38.460 -0.130 0.000 0.988 187 Y HN 0.051 nan 8.280 nan 0.000 0.518 188 M N -0.909 118.711 119.600 0.034 0.000 2.117 188 M HA -0.210 4.275 4.480 0.008 0.000 0.262 188 M C 2.041 178.406 176.300 0.108 0.000 1.065 188 M CA 1.781 57.133 55.300 0.087 0.000 1.114 188 M CB -1.513 31.114 32.600 0.045 0.000 1.361 188 M HN 0.176 nan 8.290 nan 0.000 0.408 189 T N 0.411 114.995 114.554 0.050 0.000 2.746 189 T HA -0.113 4.242 4.350 0.008 0.000 0.267 189 T C 1.824 176.517 174.700 -0.013 0.000 1.039 189 T CA 1.989 64.109 62.100 0.034 0.000 1.142 189 T CB -0.347 68.531 68.868 0.016 0.000 0.866 189 T HN 0.408 nan 8.240 nan 0.000 0.444 190 T N 2.515 117.019 114.554 -0.084 0.000 2.708 190 T HA 0.030 4.385 4.350 0.008 0.000 0.266 190 T C 2.011 176.610 174.700 -0.169 0.000 1.037 190 T CA 0.918 62.925 62.100 -0.156 0.000 1.146 190 T CB -0.499 68.199 68.868 -0.284 0.000 0.865 190 T HN 0.239 nan 8.240 nan 0.000 0.435 191 L N 0.740 121.856 121.223 -0.179 0.000 2.046 191 L HA -0.129 4.215 4.340 0.008 0.000 0.208 191 L C 2.934 179.635 176.870 -0.282 0.000 1.077 191 L CA 1.233 55.871 54.840 -0.336 0.000 0.747 191 L CB -1.129 40.682 42.059 -0.414 0.000 0.896 191 L HN 0.288 nan 8.230 nan 0.000 0.432 192 T N -0.898 113.711 114.554 0.091 0.000 2.746 192 T HA -0.241 4.113 4.350 0.008 0.000 0.267 192 T C 1.994 176.741 174.700 0.077 0.000 1.039 192 T CA 1.482 63.737 62.100 0.259 0.000 1.142 192 T CB -0.225 68.805 68.868 0.271 0.000 0.866 192 T HN 0.288 nan 8.240 nan 0.000 0.444 193 R N 0.569 121.069 120.500 -0.000 0.000 2.075 193 R HA 0.032 4.377 4.340 0.008 0.000 0.232 193 R C 2.344 178.602 176.300 -0.070 0.000 1.126 193 R CA 1.376 57.459 56.100 -0.028 0.000 0.963 193 R CB -0.197 30.077 30.300 -0.043 0.000 0.858 193 R HN 0.376 nan 8.270 nan 0.000 0.435 194 M N 0.187 119.707 119.600 -0.132 0.000 2.388 194 M HA 0.098 4.582 4.480 0.008 0.000 0.265 194 M C 0.475 176.655 176.300 -0.200 0.000 1.088 194 M CA 0.612 55.815 55.300 -0.162 0.000 1.134 194 M CB 0.315 32.799 32.600 -0.193 0.000 1.384 194 M HN 0.022 nan 8.290 nan 0.000 0.447 195 I N 3.440 123.838 120.570 -0.288 0.000 2.352 195 I HA 0.104 4.278 4.170 0.008 0.000 0.290 195 I C -1.705 174.328 176.117 -0.140 0.000 1.036 195 I CA -1.684 59.419 61.300 -0.328 0.000 1.336 195 I CB 0.625 38.178 38.000 -0.744 0.000 1.407 195 I HN -0.092 nan 8.210 nan 0.000 0.497 196 P HA 0.286 nan 4.420 nan 0.000 0.218 196 P C -0.680 176.630 177.300 0.017 0.000 1.793 196 P CA 0.128 63.208 63.100 -0.033 0.000 0.941 196 P CB 0.125 31.792 31.700 -0.055 0.000 1.919 197 A N 1.914 124.788 122.820 0.090 0.000 2.597 197 A HA 0.641 4.966 4.320 0.008 0.000 0.292 197 A C -3.098 174.636 177.584 0.250 0.000 1.057 197 A CA -1.381 50.744 52.037 0.146 0.000 0.674 197 A CB 0.885 19.977 19.000 0.153 0.000 1.278 197 A HN -0.003 nan 8.150 nan 0.000 0.416 198 P HA 0.315 nan 4.420 nan 0.000 0.271 198 P C -0.468 176.821 177.300 -0.018 0.000 1.216 198 P CA -0.115 63.043 63.100 0.096 0.000 0.771 198 P CB 0.633 32.354 31.700 0.034 0.000 0.864 199 L N 4.390 125.504 121.223 -0.182 0.000 2.369 199 L HA 0.065 4.409 4.340 0.008 0.000 0.279 199 L C 0.921 177.541 176.870 -0.417 0.000 1.108 199 L CA 0.355 54.754 54.840 -0.735 0.000 0.852 199 L CB -0.495 41.168 42.059 -0.660 0.000 1.169 199 L HN 0.312 nan 8.230 nan 0.000 0.452 200 L N 5.170 126.156 121.223 -0.395 0.000 2.418 200 L HA 0.400 4.745 4.340 0.008 0.000 0.218 200 L C 1.087 177.852 176.870 -0.176 0.000 1.125 200 L CA 0.460 55.176 54.840 -0.207 0.000 0.835 200 L CB -0.716 41.256 42.059 -0.145 0.000 0.953 200 L HN 0.897 nan 8.230 nan 0.000 0.454 201 G N -0.016 108.635 108.800 -0.248 0.000 2.339 201 G HA2 0.133 4.097 3.960 0.008 0.000 0.302 201 G HA3 0.133 4.097 3.960 0.008 0.000 0.302 201 G C -1.903 172.895 174.900 -0.170 0.000 1.425 201 G CA -0.718 44.298 45.100 -0.141 0.000 0.899 201 G HN -0.069 nan 8.290 nan 0.000 0.619 202 E N -0.158 119.992 120.200 -0.084 0.000 2.218 202 E HA 0.583 4.937 4.350 0.008 0.000 0.263 202 E C -0.603 175.910 176.600 -0.145 0.000 0.879 202 E CA -0.824 55.523 56.400 -0.088 0.000 0.762 202 E CB 1.314 30.987 29.700 -0.045 0.000 1.166 202 E HN 0.447 nan 8.360 nan 0.000 0.415 203 I N 7.013 127.497 120.570 -0.143 0.000 2.325 203 I HA 0.291 4.466 4.170 0.008 0.000 0.291 203 I C -1.953 174.010 176.117 -0.257 0.000 1.019 203 I CA -2.163 58.972 61.300 -0.275 0.000 1.302 203 I CB 0.961 38.902 38.000 -0.098 0.000 1.401 203 I HN 0.391 nan 8.210 nan 0.000 0.485 204 P HA -0.085 nan 4.420 nan 0.000 0.273 204 P C -0.868 176.403 177.300 -0.049 0.000 1.250 204 P CA -0.432 62.540 63.100 -0.213 0.000 0.793 204 P CB 0.465 31.993 31.700 -0.286 0.000 1.011 205 W N 2.671 123.901 121.300 -0.118 0.000 2.529 205 W HA 0.288 4.949 4.660 0.002 0.000 0.319 205 W C -1.034 175.450 176.519 -0.057 0.000 1.362 205 W CA 0.209 57.513 57.345 -0.069 0.000 1.348 205 W CB -0.487 28.940 29.460 -0.055 0.000 1.403 205 W HN 0.113 nan 8.180 nan 0.000 0.519 206 L N 8.531 129.425 121.223 -0.548 0.000 2.384 206 L HA 0.327 4.672 4.340 0.008 0.000 0.261 206 L C 1.377 177.820 176.870 -0.711 0.000 1.024 206 L CA -0.394 54.110 54.840 -0.560 0.000 0.899 206 L CB 0.572 42.479 42.059 -0.252 0.000 1.243 206 L HN 0.735 nan 8.230 nan 0.000 0.449 207 A N 2.084 124.231 122.820 -1.121 0.000 1.884 207 A HA -0.183 4.142 4.320 0.008 0.000 0.219 207 A C 1.111 178.501 177.584 -0.324 0.000 1.197 207 A CA 1.347 52.938 52.037 -0.745 0.000 0.637 207 A CB -0.151 18.422 19.000 -0.713 0.000 0.827 207 A HN 0.666 nan 8.150 nan 0.000 0.450 208 E N 0.434 120.477 120.200 -0.262 0.000 2.194 208 E HA 0.234 4.589 4.350 0.008 0.000 0.284 208 E C -0.922 175.611 176.600 -0.112 0.000 1.035 208 E CA -0.473 55.842 56.400 -0.142 0.000 0.836 208 E CB 0.076 29.710 29.700 -0.109 0.000 1.070 208 E HN 0.452 nan 8.360 nan 0.000 0.401 209 N N 5.186 123.842 118.700 -0.073 0.000 2.726 209 N HA -0.184 4.561 4.740 0.008 0.000 0.287 209 N C -2.127 173.353 175.510 -0.049 0.000 1.052 209 N CA 0.294 53.316 53.050 -0.047 0.000 0.805 209 N CB -0.330 38.138 38.487 -0.031 0.000 0.944 209 N HN 0.501 nan 8.380 nan 0.000 0.574 210 P HA -0.105 nan 4.420 nan 0.000 0.223 210 P C 0.619 177.912 177.300 -0.012 0.000 1.151 210 P CA 1.080 64.151 63.100 -0.047 0.000 0.787 210 P CB 0.344 32.008 31.700 -0.060 0.000 0.788 211 E N -0.022 120.175 120.200 -0.004 0.000 2.204 211 E HA -0.081 4.274 4.350 0.008 0.000 0.194 211 E C 1.418 178.025 176.600 0.011 0.000 0.989 211 E CA 0.879 57.285 56.400 0.010 0.000 0.824 211 E CB -0.534 29.175 29.700 0.016 0.000 0.756 211 E HN 0.293 nan 8.360 nan 0.000 0.477 212 N N -0.167 118.534 118.700 0.003 0.000 2.203 212 N HA 0.192 4.937 4.740 0.008 0.000 0.207 212 N C -0.371 175.138 175.510 -0.003 0.000 1.130 212 N CA 0.155 53.206 53.050 0.002 0.000 0.861 212 N CB 0.765 39.252 38.487 -0.000 0.000 1.005 212 N HN 0.034 nan 8.380 nan 0.000 0.507 213 A N 0.687 123.506 122.820 -0.002 0.000 2.386 213 A HA 0.592 4.917 4.320 0.008 0.000 0.248 213 A C 0.425 178.017 177.584 0.013 0.000 1.082 213 A CA -0.387 51.651 52.037 0.003 0.000 0.789 213 A CB 0.313 19.317 19.000 0.007 0.000 1.025 213 A HN 0.201 nan 8.150 nan 0.000 0.490 214 A N 1.835 124.657 122.820 0.004 0.000 2.671 214 A HA 0.458 4.783 4.320 0.008 0.000 0.306 214 A C 1.096 178.670 177.584 -0.017 0.000 1.473 214 A CA 0.371 52.396 52.037 -0.020 0.000 1.155 214 A CB -0.953 18.019 19.000 -0.046 0.000 1.123 214 A HN 1.315 nan 8.150 nan 0.000 0.545 215 T N -1.267 113.300 114.554 0.021 0.000 3.044 215 T HA 0.184 4.538 4.350 0.008 0.000 0.260 215 T C 1.620 176.333 174.700 0.020 0.000 1.019 215 T CA 0.730 62.901 62.100 0.119 0.000 0.921 215 T CB 0.365 69.351 68.868 0.197 0.000 1.053 215 T HN 0.566 nan 8.240 nan 0.000 0.533 216 G N 3.259 112.023 108.800 -0.061 0.000 2.450 216 G HA2 -0.254 3.711 3.960 0.008 0.000 0.220 216 G HA3 -0.254 3.711 3.960 0.008 0.000 0.220 216 G C 1.528 176.344 174.900 -0.140 0.000 1.130 216 G CA 1.002 46.053 45.100 -0.083 0.000 0.760 216 G HN 0.745 nan 8.290 nan 0.000 0.557 217 K N -0.580 119.659 120.400 -0.269 0.000 2.281 217 K HA -0.104 4.221 4.320 0.008 0.000 0.203 217 K C 1.628 178.018 176.600 -0.350 0.000 1.046 217 K CA 1.123 57.200 56.287 -0.349 0.000 0.938 217 K CB -0.403 31.808 32.500 -0.481 0.000 0.737 217 K HN 0.380 nan 8.250 nan 0.000 0.458 218 Y N 1.257 121.532 120.300 -0.041 0.000 2.546 218 Y HA 0.194 4.750 4.550 0.008 0.000 0.287 218 Y C 0.692 176.557 175.900 -0.057 0.000 1.158 218 Y CA -0.407 57.667 58.100 -0.043 0.000 1.307 218 Y CB 0.264 38.703 38.460 -0.035 0.000 1.036 218 Y HN -0.015 nan 8.280 nan 0.000 0.532 219 I N 0.940 121.533 120.570 0.037 0.000 2.377 219 I HA 0.139 4.313 4.170 0.008 0.000 0.293 219 I C -0.224 175.873 176.117 -0.033 0.000 0.987 219 I CA -0.824 60.472 61.300 -0.007 0.000 1.185 219 I CB 1.296 39.285 38.000 -0.019 0.000 1.341 219 I HN 0.032 nan 8.210 nan 0.000 0.455 220 N N 5.919 124.597 118.700 -0.036 0.000 2.678 220 N HA 0.132 4.877 4.740 0.008 0.000 0.231 220 N C 0.550 176.046 175.510 -0.024 0.000 1.038 220 N CA -0.360 52.671 53.050 -0.031 0.000 0.932 220 N CB 0.679 39.149 38.487 -0.029 0.000 1.176 220 N HN 0.436 nan 8.380 nan 0.000 0.511 221 L N 3.157 124.371 121.223 -0.016 0.000 2.353 221 L HA 0.080 4.425 4.340 0.008 0.000 0.220 221 L C 1.959 178.857 176.870 0.047 0.000 1.133 221 L CA 1.149 55.996 54.840 0.012 0.000 0.798 221 L CB -0.598 41.468 42.059 0.012 0.000 0.922 221 L HN 0.674 nan 8.230 nan 0.000 0.445 222 A N -1.304 121.537 122.820 0.034 0.000 2.119 222 A HA -0.046 4.279 4.320 0.008 0.000 0.217 222 A C 2.022 179.630 177.584 0.040 0.000 1.153 222 A CA 0.941 53.006 52.037 0.046 0.000 0.692 222 A CB -0.534 18.483 19.000 0.030 0.000 0.799 222 A HN 0.451 nan 8.150 nan 0.000 0.458 223 L N -1.029 120.206 121.223 0.020 0.000 2.509 223 L HA 0.167 4.512 4.340 0.008 0.000 0.222 223 L C 0.994 177.876 176.870 0.022 0.000 1.123 223 L CA -0.276 54.573 54.840 0.014 0.000 0.856 223 L CB -0.426 41.626 42.059 -0.013 0.000 0.985 223 L HN 0.376 nan 8.230 nan 0.000 0.456 224 L N 0.000 121.239 121.223 0.026 0.000 2.949 224 L HA 0.000 4.345 4.340 0.008 0.000 0.249 224 L CA 0.000 54.852 54.840 0.020 0.000 0.813 224 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502