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 1h2i_1_C DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.849 176.870 -0.035 0.000 1.165 24 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 25 C N -1.865 117.425 119.300 -0.016 0.000 2.574 25 C HA 0.496 4.956 4.460 0.000 0.000 0.335 25 C C 1.164 176.164 174.990 0.016 0.000 1.493 25 C CA -0.946 58.083 59.018 0.018 0.000 2.217 25 C CB -0.190 27.574 27.740 0.040 0.000 2.056 25 C HN 0.378 nan 8.230 nan 0.000 0.607 26 F N 1.457 121.372 119.950 -0.059 0.000 2.608 26 F HA 0.422 4.949 4.527 0.000 0.000 0.380 26 F C 1.493 177.262 175.800 -0.051 0.000 1.083 26 F CA 2.152 60.113 58.000 -0.066 0.000 1.266 26 F CB 0.077 39.037 39.000 -0.067 0.000 1.076 26 F HN 1.266 nan 8.300 nan 0.000 0.574 27 G N 3.999 112.399 108.800 -0.666 0.000 2.213 27 G HA2 -0.308 3.652 3.960 0.000 0.000 0.236 27 G HA3 -0.308 3.652 3.960 0.000 0.000 0.236 27 G C 0.634 175.411 174.900 -0.204 0.000 0.991 27 G CA 0.405 45.304 45.100 -0.336 0.000 0.629 27 G HN 0.633 nan 8.290 nan 0.000 0.517 28 Q N -0.591 119.094 119.800 -0.192 0.000 2.139 28 Q HA 0.369 4.709 4.340 0.000 0.000 0.219 28 Q C 0.786 176.697 176.000 -0.149 0.000 0.805 28 Q CA -0.164 55.561 55.803 -0.129 0.000 1.024 28 Q CB 1.034 29.726 28.738 -0.076 0.000 1.163 28 Q HN 0.531 nan 8.270 nan 0.000 0.485 29 C N 1.143 120.307 119.300 -0.227 0.000 2.480 29 C HA 0.354 4.814 4.460 0.000 0.000 0.358 29 C C 0.269 175.121 174.990 -0.231 0.000 1.309 29 C CA -0.249 58.627 59.018 -0.235 0.000 2.465 29 C CB 0.828 28.370 27.740 -0.332 0.000 2.379 29 C HN 0.403 nan 8.230 nan 0.000 0.642 30 Q N -0.075 119.605 119.800 -0.199 0.000 2.323 30 Q HA 0.388 4.728 4.340 0.000 0.000 0.271 30 Q C -1.785 174.140 176.000 -0.125 0.000 1.048 30 Q CA -0.434 55.295 55.803 -0.122 0.000 0.792 30 Q CB 1.183 29.891 28.738 -0.051 0.000 1.280 30 Q HN 0.740 nan 8.270 nan 0.000 0.441 31 Y N 1.402 121.711 120.300 0.014 0.000 2.511 31 Y HA 0.034 4.584 4.550 0.000 0.000 0.332 31 Y C 1.186 177.122 175.900 0.059 0.000 1.177 31 Y CA 0.510 58.644 58.100 0.057 0.000 1.422 31 Y CB 0.914 39.453 38.460 0.133 0.000 1.271 31 Y HN 0.544 nan 8.280 nan 0.000 0.550 32 T N -0.612 114.073 114.554 0.217 0.000 2.860 32 T HA 0.313 4.663 4.350 0.000 0.000 0.299 32 T C 1.287 176.107 174.700 0.201 0.000 1.045 32 T CA -0.378 61.812 62.100 0.150 0.000 1.071 32 T CB 1.345 70.278 68.868 0.107 0.000 0.985 32 T HN 0.794 nan 8.240 nan 0.000 0.537 33 A N 0.623 123.532 122.820 0.148 0.000 1.940 33 A HA -0.127 4.193 4.320 0.000 0.000 0.219 33 A C 2.325 180.019 177.584 0.184 0.000 1.176 33 A CA 1.926 54.071 52.037 0.181 0.000 0.631 33 A CB -1.063 18.005 19.000 0.114 0.000 0.814 33 A HN 1.027 nan 8.150 nan 0.000 0.446 34 E N -0.729 119.544 120.200 0.121 0.000 2.047 34 E HA -0.225 4.125 4.350 0.000 0.000 0.191 34 E C 2.092 178.734 176.600 0.069 0.000 0.987 34 E CA 1.302 57.749 56.400 0.079 0.000 0.799 34 E CB -0.120 29.615 29.700 0.059 0.000 0.752 34 E HN 0.781 nan 8.360 nan 0.000 0.449 35 E N -0.529 119.742 120.200 0.119 0.000 2.072 35 E HA -0.217 4.133 4.350 0.000 0.000 0.191 35 E C 2.026 178.636 176.600 0.017 0.000 0.985 35 E CA 0.930 57.398 56.400 0.113 0.000 0.801 35 E CB -0.249 29.601 29.700 0.251 0.000 0.750 35 E HN 0.307 nan 8.360 nan 0.000 0.452 36 Y N 1.613 121.924 120.300 0.018 0.000 2.114 36 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 36 Y C 2.256 178.108 175.900 -0.080 0.000 1.165 36 Y CA 2.389 60.429 58.100 -0.099 0.000 1.148 36 Y CB -0.461 37.989 38.460 -0.017 0.000 0.972 36 Y HN 0.072 nan 8.280 nan 0.000 0.504 37 Q N -0.039 119.515 119.800 -0.410 0.000 2.079 37 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 37 Q C 2.377 178.174 176.000 -0.339 0.000 0.974 37 Q CA 1.404 56.947 55.803 -0.434 0.000 0.840 37 Q CB -0.339 28.347 28.738 -0.087 0.000 0.898 37 Q HN 0.617 nan 8.270 nan 0.000 0.430 38 A N 0.791 123.484 122.820 -0.212 0.000 1.902 38 A HA -0.155 4.165 4.320 0.000 0.000 0.217 38 A C 1.964 179.420 177.584 -0.213 0.000 1.181 38 A CA 1.236 53.176 52.037 -0.161 0.000 0.623 38 A CB -0.579 18.365 19.000 -0.093 0.000 0.818 38 A HN 0.453 nan 8.150 nan 0.000 0.443 39 I N -1.071 119.336 120.570 -0.271 0.000 2.286 39 I HA -0.215 3.955 4.170 0.000 0.000 0.245 39 I C 2.743 178.680 176.117 -0.301 0.000 1.104 39 I CA 0.954 62.082 61.300 -0.286 0.000 1.397 39 I CB -0.323 37.501 38.000 -0.293 0.000 1.072 39 I HN 0.306 nan 8.210 nan 0.000 0.417 40 Q N 1.303 120.841 119.800 -0.436 0.000 2.112 40 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 40 Q C 2.155 178.027 176.000 -0.213 0.000 0.987 40 Q CA 1.811 57.407 55.803 -0.344 0.000 0.858 40 Q CB -0.129 28.305 28.738 -0.506 0.000 0.905 40 Q HN 0.495 nan 8.270 nan 0.000 0.420 41 K N -0.461 119.810 120.400 -0.215 0.000 2.025 41 K HA -0.036 4.284 4.320 0.000 0.000 0.207 41 K C 2.055 178.576 176.600 -0.132 0.000 1.049 41 K CA 1.041 57.242 56.287 -0.144 0.000 0.933 41 K CB -0.172 32.254 32.500 -0.124 0.000 0.714 41 K HN 0.144 nan 8.250 nan 0.000 0.438 42 A N 1.389 124.116 122.820 -0.154 0.000 1.940 42 A HA -0.141 4.179 4.320 0.000 0.000 0.219 42 A C 2.060 179.546 177.584 -0.163 0.000 1.176 42 A CA 1.289 53.234 52.037 -0.154 0.000 0.631 42 A CB -0.672 18.221 19.000 -0.178 0.000 0.814 42 A HN 0.182 nan 8.150 nan 0.000 0.446 43 L N -1.121 120.002 121.223 -0.166 0.000 2.201 43 L HA -0.151 4.189 4.340 0.000 0.000 0.212 43 L C 2.708 179.511 176.870 -0.112 0.000 1.105 43 L CA 0.935 55.692 54.840 -0.138 0.000 0.775 43 L CB -0.407 41.601 42.059 -0.085 0.000 0.913 43 L HN 0.375 nan 8.230 nan 0.000 0.440 44 R N -0.074 120.366 120.500 -0.101 0.000 2.148 44 R HA -0.067 4.273 4.340 0.000 0.000 0.227 44 R C 0.560 176.803 176.300 -0.096 0.000 1.103 44 R CA 0.343 56.391 56.100 -0.087 0.000 0.983 44 R CB -0.188 30.070 30.300 -0.071 0.000 0.874 44 R HN 0.502 nan 8.270 nan 0.000 0.451 45 Q N 1.453 121.190 119.800 -0.104 0.000 2.349 45 Q HA 0.018 4.358 4.340 0.000 0.000 0.287 45 Q C -0.154 175.772 176.000 -0.124 0.000 1.044 45 Q CA 0.455 56.200 55.803 -0.096 0.000 0.918 45 Q CB 0.551 29.232 28.738 -0.094 0.000 1.242 45 Q HN 0.089 nan 8.270 nan 0.000 0.405 46 R N 1.866 122.311 120.500 -0.092 0.000 2.543 46 R HA 0.448 4.788 4.340 0.000 0.000 0.268 46 R C -0.084 176.175 176.300 -0.069 0.000 1.067 46 R CA -0.602 55.415 56.100 -0.139 0.000 1.142 46 R CB 0.427 30.701 30.300 -0.042 0.000 1.110 46 R HN 0.533 nan 8.270 nan 0.000 0.549 47 L N -0.393 120.782 121.223 -0.080 0.000 2.343 47 L HA 0.533 4.873 4.340 0.000 0.000 0.275 47 L C 0.884 177.891 176.870 0.228 0.000 1.056 47 L CA -0.965 53.864 54.840 -0.018 0.000 0.804 47 L CB 0.744 42.599 42.059 -0.340 0.000 1.203 47 L HN 0.613 nan 8.230 nan 0.000 0.440 48 G N 1.180 110.142 108.800 0.270 0.000 2.684 48 G HA2 0.253 4.213 3.960 0.000 0.000 0.255 48 G HA3 0.253 4.213 3.960 0.000 0.000 0.255 48 G C -1.776 173.242 174.900 0.198 0.000 1.219 48 G CA -0.891 44.335 45.100 0.210 0.000 0.901 48 G HN 0.586 nan 8.290 nan 0.000 0.548 49 P HA -0.087 nan 4.420 nan 0.000 0.219 49 P C 1.618 178.915 177.300 -0.006 0.000 1.146 49 P CA 1.180 64.292 63.100 0.019 0.000 0.808 49 P CB 0.170 31.858 31.700 -0.020 0.000 0.779 50 E N -1.441 118.732 120.200 -0.045 0.000 2.472 50 E HA -0.177 4.173 4.350 0.000 0.000 0.200 50 E C 1.026 177.440 176.600 -0.310 0.000 1.046 50 E CA 1.159 57.450 56.400 -0.183 0.000 0.871 50 E CB -0.978 28.569 29.700 -0.256 0.000 0.806 50 E HN 0.426 nan 8.360 nan 0.000 0.533 51 Y N 0.538 120.813 120.300 -0.041 0.000 2.524 51 Y HA 0.157 4.707 4.550 0.000 0.000 0.270 51 Y C 1.132 176.972 175.900 -0.099 0.000 1.094 51 Y CA -0.349 57.712 58.100 -0.065 0.000 1.276 51 Y CB 0.577 39.010 38.460 -0.044 0.000 1.130 51 Y HN -0.082 nan 8.280 nan 0.000 0.536 52 I N 1.298 121.908 120.570 0.066 0.000 2.395 52 I HA 0.184 4.354 4.170 0.000 0.000 0.289 52 I C 0.429 176.456 176.117 -0.150 0.000 1.023 52 I CA -0.390 60.888 61.300 -0.036 0.000 1.350 52 I CB 0.414 38.424 38.000 0.017 0.000 1.409 52 I HN 0.003 nan 8.210 nan 0.000 0.507 53 S N 4.122 119.623 115.700 -0.332 0.000 2.709 53 S HA 0.915 5.385 4.470 0.000 0.000 0.302 53 S C -0.372 173.985 174.600 -0.405 0.000 1.127 53 S CA -0.701 57.267 58.200 -0.387 0.000 0.905 53 S CB 2.247 65.171 63.200 -0.461 0.000 1.151 53 S HN 0.696 nan 8.310 nan 0.000 0.510 54 S N -0.339 115.275 115.700 -0.143 0.000 2.579 54 S HA 0.876 5.346 4.470 0.000 0.000 0.272 54 S C -0.925 173.822 174.600 0.245 0.000 1.141 54 S CA -1.215 57.047 58.200 0.104 0.000 0.843 54 S CB 1.698 64.931 63.200 0.055 0.000 1.122 54 S HN 1.209 nan 8.310 nan 0.000 0.468 55 R N -0.059 120.599 120.500 0.263 0.000 2.855 55 R HA 0.704 5.045 4.340 0.000 0.000 0.266 55 R C -1.218 175.143 176.300 0.102 0.000 1.034 55 R CA -1.123 55.081 56.100 0.173 0.000 0.944 55 R CB 0.828 31.215 30.300 0.145 0.000 1.219 55 R HN 0.480 nan 8.270 nan 0.000 0.474 56 M N 1.850 121.491 119.600 0.069 0.000 2.108 56 M HA 0.392 4.872 4.480 0.000 0.000 0.354 56 M C -0.163 176.161 176.300 0.040 0.000 1.229 56 M CA -0.726 54.604 55.300 0.050 0.000 1.081 56 M CB 1.077 33.702 32.600 0.041 0.000 1.606 56 M HN 0.897 nan 8.290 nan 0.000 0.467 57 A N 2.984 125.827 122.820 0.038 0.000 2.313 57 A HA 0.578 4.898 4.320 0.000 0.000 0.261 57 A C 1.350 178.951 177.584 0.030 0.000 1.090 57 A CA 0.150 52.206 52.037 0.031 0.000 0.807 57 A CB -0.120 18.898 19.000 0.030 0.000 1.055 57 A HN 0.985 nan 8.150 nan 0.000 0.492 58 G N 0.341 109.159 108.800 0.030 0.000 2.442 58 G HA2 -0.028 3.932 3.960 0.000 0.000 0.219 58 G HA3 -0.028 3.932 3.960 0.000 0.000 0.219 58 G C 1.163 176.077 174.900 0.025 0.000 1.141 58 G CA 1.101 46.219 45.100 0.030 0.000 0.763 58 G HN 1.328 nan 8.290 nan 0.000 0.554 59 G N 0.076 108.889 108.800 0.022 0.000 3.186 59 G HA2 0.376 4.336 3.960 0.000 0.000 0.214 59 G HA3 0.376 4.336 3.960 0.000 0.000 0.214 59 G C 1.197 176.108 174.900 0.018 0.000 1.222 59 G CA 0.449 45.560 45.100 0.018 0.000 0.921 59 G HN 1.319 nan 8.290 nan 0.000 0.504 60 G N -0.122 108.691 108.800 0.021 0.000 2.305 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 60 G C 0.129 175.042 174.900 0.021 0.000 1.036 60 G CA 0.579 45.691 45.100 0.021 0.000 0.887 60 G HN 1.053 nan 8.290 nan 0.000 0.505 61 Q N -1.161 118.653 119.800 0.025 0.000 2.356 61 Q HA 0.658 4.998 4.340 0.000 0.000 0.270 61 Q C -0.117 175.904 176.000 0.035 0.000 1.058 61 Q CA -1.248 54.571 55.803 0.026 0.000 0.802 61 Q CB 2.094 30.846 28.738 0.023 0.000 1.303 61 Q HN 0.178 nan 8.270 nan 0.000 0.444 62 K N 1.623 122.044 120.400 0.035 0.000 2.489 62 K HA 0.200 4.520 4.320 0.000 0.000 0.278 62 K C -1.149 175.488 176.600 0.060 0.000 1.000 62 K CA -0.028 56.287 56.287 0.047 0.000 1.012 62 K CB 0.607 33.128 32.500 0.036 0.000 0.903 62 K HN 0.535 nan 8.250 nan 0.000 0.485 63 V N 5.136 125.105 119.914 0.091 0.000 2.525 63 V HA 0.195 4.315 4.120 0.000 0.000 0.299 63 V C -0.336 175.872 176.094 0.189 0.000 1.034 63 V CA -1.007 61.362 62.300 0.116 0.000 0.863 63 V CB 1.471 33.355 31.823 0.102 0.000 0.999 63 V HN 0.913 nan 8.190 nan 0.000 0.423 64 C N 5.319 124.714 119.300 0.159 0.000 2.405 64 C HA 0.877 5.337 4.460 0.000 0.000 0.365 64 C C -0.254 174.887 174.990 0.252 0.000 1.233 64 C CA -0.491 58.617 59.018 0.149 0.000 2.230 64 C CB 0.109 27.899 27.740 0.084 0.000 2.443 64 C HN 0.956 nan 8.230 nan 0.000 0.556 65 Y N -0.474 119.853 120.300 0.045 0.000 2.741 65 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 65 Y C -1.445 174.477 175.900 0.037 0.000 1.226 65 Y CA -1.471 56.651 58.100 0.036 0.000 1.072 65 Y CB 0.381 38.858 38.460 0.028 0.000 1.331 65 Y HN 0.486 nan 8.280 nan 0.000 0.453 66 I N 2.068 122.687 120.570 0.082 0.000 2.441 66 I HA 0.351 4.521 4.170 0.000 0.000 0.295 66 I C -0.528 175.651 176.117 0.103 0.000 0.994 66 I CA -0.907 60.386 61.300 -0.012 0.000 1.144 66 I CB 1.872 39.882 38.000 0.016 0.000 1.314 66 I HN 0.608 nan 8.210 nan 0.000 0.445 67 E N 3.228 123.419 120.200 -0.014 0.000 2.354 67 E HA 0.118 4.468 4.350 0.000 0.000 0.269 67 E C 1.076 177.652 176.600 -0.040 0.000 1.036 67 E CA -0.007 56.420 56.400 0.047 0.000 0.876 67 E CB 1.234 30.907 29.700 -0.045 0.000 1.009 67 E HN 0.860 nan 8.360 nan 0.000 0.416 68 G N 2.974 111.817 108.800 0.072 0.000 2.505 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.220 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.220 68 G C 1.261 176.199 174.900 0.063 0.000 1.145 68 G CA 1.371 46.512 45.100 0.069 0.000 0.761 68 G HN 0.824 nan 8.290 nan 0.000 0.571 69 H N 0.098 119.222 119.070 0.090 0.000 2.457 69 H HA 0.115 4.671 4.556 0.000 0.000 0.294 69 H C 2.320 177.702 175.328 0.090 0.000 1.064 69 H CA 0.996 57.096 56.048 0.088 0.000 1.330 69 H CB -0.251 29.555 29.762 0.074 0.000 1.395 69 H HN 0.281 nan 8.280 nan 0.000 0.541 70 R N 0.757 121.032 120.500 -0.376 0.000 2.073 70 R HA -0.009 4.331 4.340 0.000 0.000 0.229 70 R C 2.610 178.912 176.300 0.004 0.000 1.120 70 R CA 1.071 57.094 56.100 -0.129 0.000 0.967 70 R CB -0.290 29.942 30.300 -0.112 0.000 0.862 70 R HN 0.224 nan 8.270 nan 0.000 0.436 71 V N 1.698 121.591 119.914 -0.034 0.000 2.343 71 V HA -0.215 3.905 4.120 0.000 0.000 0.247 71 V C 2.393 178.443 176.094 -0.073 0.000 1.051 71 V CA 1.541 63.806 62.300 -0.059 0.000 1.036 71 V CB -0.418 31.371 31.823 -0.056 0.000 0.654 71 V HN 0.215 nan 8.190 nan 0.000 0.451 72 I N 0.487 121.069 120.570 0.018 0.000 2.208 72 I HA -0.241 3.929 4.170 0.000 0.000 0.245 72 I C 2.361 178.557 176.117 0.132 0.000 1.097 72 I CA 1.525 62.892 61.300 0.112 0.000 1.363 72 I CB -0.420 37.726 38.000 0.243 0.000 1.051 72 I HN 0.356 nan 8.210 nan 0.000 0.413 73 N N 0.575 119.349 118.700 0.123 0.000 2.270 73 N HA -0.073 4.667 4.740 0.000 0.000 0.181 73 N C 1.926 177.471 175.510 0.058 0.000 1.016 73 N CA 1.009 54.136 53.050 0.129 0.000 0.870 73 N CB -0.256 38.314 38.487 0.138 0.000 0.979 73 N HN 0.300 nan 8.380 nan 0.000 0.431 74 L N 0.647 121.867 121.223 -0.005 0.000 2.017 74 L HA -0.163 4.177 4.340 0.000 0.000 0.208 74 L C 2.363 179.116 176.870 -0.195 0.000 1.073 74 L CA 1.360 56.141 54.840 -0.098 0.000 0.745 74 L CB -0.467 41.493 42.059 -0.165 0.000 0.894 74 L HN 0.114 nan 8.230 nan 0.000 0.432 75 A N -0.042 122.613 122.820 -0.275 0.000 1.877 75 A HA -0.231 4.089 4.320 0.000 0.000 0.216 75 A C 2.047 179.542 177.584 -0.149 0.000 1.186 75 A CA 1.985 53.737 52.037 -0.475 0.000 0.620 75 A CB -0.650 17.619 19.000 -1.218 0.000 0.822 75 A HN 0.455 nan 8.150 nan 0.000 0.443 76 N N -0.009 118.799 118.700 0.180 0.000 2.149 76 N HA -0.129 4.611 4.740 0.000 0.000 0.188 76 N C 1.548 177.195 175.510 0.229 0.000 1.019 76 N CA 1.439 54.752 53.050 0.439 0.000 0.857 76 N CB -0.287 38.458 38.487 0.430 0.000 0.997 76 N HN 0.488 nan 8.380 nan 0.000 0.426 77 E N 0.201 120.453 120.200 0.086 0.000 2.158 77 E HA -0.066 4.284 4.350 0.000 0.000 0.191 77 E C 1.836 178.392 176.600 -0.073 0.000 0.982 77 E CA 0.355 56.773 56.400 0.031 0.000 0.823 77 E CB -0.166 29.542 29.700 0.013 0.000 0.766 77 E HN 0.279 nan 8.360 nan 0.000 0.468 78 M N -0.490 118.964 119.600 -0.243 0.000 2.156 78 M HA -0.037 4.444 4.480 0.000 0.000 0.264 78 M C 1.050 177.050 176.300 -0.500 0.000 1.067 78 M CA 1.497 56.483 55.300 -0.524 0.000 1.131 78 M CB -0.021 32.010 32.600 -0.950 0.000 1.368 78 M HN -0.019 nan 8.290 nan 0.000 0.416 79 F N -0.196 119.770 119.950 0.026 0.000 2.706 79 F HA 0.582 5.109 4.527 0.000 0.000 0.308 79 F C 1.125 177.030 175.800 0.174 0.000 1.095 79 F CA 0.072 58.143 58.000 0.117 0.000 1.244 79 F CB -0.310 38.790 39.000 0.166 0.000 1.063 79 F HN 0.219 nan 8.300 nan 0.000 0.582 80 G N 0.419 109.413 108.800 0.323 0.000 2.719 80 G HA2 -0.281 3.679 3.960 0.000 0.000 0.686 80 G HA3 -0.281 3.679 3.960 0.000 0.000 0.686 80 G C 0.219 175.285 174.900 0.277 0.000 1.201 80 G CA -0.386 44.847 45.100 0.223 0.000 0.768 80 G HN 0.400 nan 8.290 nan 0.000 0.629 81 Y N -0.372 120.069 120.300 0.235 0.000 2.384 81 Y HA -0.108 4.442 4.550 0.000 0.000 0.289 81 Y C 1.806 177.741 175.900 0.058 0.000 1.152 81 Y CA 1.891 60.093 58.100 0.170 0.000 1.258 81 Y CB -0.267 38.251 38.460 0.098 0.000 0.979 81 Y HN 0.700 nan 8.280 nan 0.000 0.549 82 N N -0.572 117.802 118.700 -0.544 0.000 2.234 82 N HA 0.257 4.997 4.740 0.000 0.000 0.227 82 N C 1.357 176.890 175.510 0.039 0.000 1.151 82 N CA 0.223 53.071 53.050 -0.337 0.000 0.865 82 N CB 0.308 38.463 38.487 -0.554 0.000 1.066 82 N HN 0.316 nan 8.380 nan 0.000 0.515 83 G N 0.198 109.103 108.800 0.175 0.000 3.020 83 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 83 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 83 G C -0.234 174.924 174.900 0.430 0.000 1.144 83 G CA -0.379 44.910 45.100 0.315 0.000 0.760 83 G HN 0.496 nan 8.290 nan 0.000 0.548 84 W N -1.387 120.060 121.300 0.245 0.000 3.118 84 W HA 0.796 5.456 4.660 0.000 0.000 0.328 84 W C -1.209 175.407 176.519 0.162 0.000 1.239 84 W CA -1.619 55.816 57.345 0.150 0.000 1.176 84 W CB 1.032 30.449 29.460 -0.071 0.000 1.433 84 W HN 0.189 nan 8.180 nan 0.000 0.562 85 A N 2.268 125.197 122.820 0.182 0.000 2.593 85 A HA 0.847 5.167 4.320 0.000 0.000 0.290 85 A C -1.465 176.255 177.584 0.226 0.000 1.126 85 A CA -0.666 51.260 52.037 -0.185 0.000 0.695 85 A CB 2.063 20.783 19.000 -0.466 0.000 1.290 85 A HN 1.252 nan 8.150 nan 0.000 0.414 86 H N -0.728 118.329 119.070 -0.023 0.000 3.046 86 H HA 0.811 5.367 4.556 0.000 0.000 0.363 86 H C -1.253 174.104 175.328 0.047 0.000 1.203 86 H CA -0.064 56.059 56.048 0.124 0.000 1.169 86 H CB 1.373 31.295 29.762 0.266 0.000 1.851 86 H HN 1.123 nan 8.280 nan 0.000 0.546 87 S N 2.138 117.884 115.700 0.077 0.000 2.627 87 S HA 0.614 5.084 4.470 0.000 0.000 0.283 87 S C -0.562 174.098 174.600 0.101 0.000 1.127 87 S CA -1.009 57.183 58.200 -0.013 0.000 0.863 87 S CB 1.717 64.906 63.200 -0.018 0.000 1.121 87 S HN 0.551 nan 8.310 nan 0.000 0.479 88 I N 2.699 123.311 120.570 0.069 0.000 2.291 88 I HA 0.204 4.374 4.170 0.000 0.000 0.290 88 I C 1.578 177.755 176.117 0.100 0.000 1.050 88 I CA -0.487 60.879 61.300 0.111 0.000 1.245 88 I CB 1.347 39.398 38.000 0.085 0.000 1.405 88 I HN 1.019 nan 8.210 nan 0.000 0.478 89 T N 1.977 116.613 114.554 0.137 0.000 2.915 89 T HA -0.078 4.272 4.350 0.000 0.000 0.269 89 T C 0.656 175.413 174.700 0.095 0.000 1.071 89 T CA 0.749 62.907 62.100 0.097 0.000 1.132 89 T CB 0.137 69.060 68.868 0.092 0.000 0.878 89 T HN 0.633 nan 8.240 nan 0.000 0.479 90 Q N -0.390 119.516 119.800 0.177 0.000 2.617 90 Q HA 0.298 4.638 4.340 0.000 0.000 0.270 90 Q C -2.358 173.790 176.000 0.247 0.000 0.967 90 Q CA -0.655 55.250 55.803 0.171 0.000 0.887 90 Q CB 1.761 30.569 28.738 0.116 0.000 1.516 90 Q HN 0.405 nan 8.270 nan 0.000 0.395 91 Q N 2.773 122.662 119.800 0.149 0.000 2.304 91 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 91 Q C -1.836 174.213 176.000 0.082 0.000 1.035 91 Q CA -0.526 55.337 55.803 0.100 0.000 0.781 91 Q CB 1.687 30.442 28.738 0.030 0.000 1.261 91 Q HN 0.606 nan 8.270 nan 0.000 0.444 92 N N 3.220 121.968 118.700 0.080 0.000 2.296 92 N HA 0.294 5.034 4.740 0.000 0.000 0.294 92 N C -1.513 173.996 175.510 -0.002 0.000 1.033 92 N CA -0.285 52.804 53.050 0.065 0.000 0.839 92 N CB 2.135 40.705 38.487 0.139 0.000 1.395 92 N HN 0.398 nan 8.380 nan 0.000 0.479 93 V N 3.927 123.827 119.914 -0.022 0.000 2.405 93 V HA 0.068 4.189 4.120 0.000 0.000 0.264 93 V C 0.901 176.983 176.094 -0.019 0.000 1.048 93 V CA -0.169 62.084 62.300 -0.077 0.000 0.966 93 V CB 1.010 32.788 31.823 -0.076 0.000 1.015 93 V HN 0.659 nan 8.190 nan 0.000 0.477 94 D N 4.168 124.552 120.400 -0.027 0.000 2.123 94 D HA 0.034 4.674 4.640 0.000 0.000 0.200 94 D C 0.197 176.652 176.300 0.258 0.000 0.976 94 D CA 1.715 55.809 54.000 0.156 0.000 0.831 94 D CB 0.183 41.182 40.800 0.332 0.000 0.974 94 D HN 0.594 nan 8.370 nan 0.000 0.469 95 F N -2.806 117.199 119.950 0.091 0.000 2.744 95 F HA 0.512 5.039 4.527 0.000 0.000 0.311 95 F C -1.691 174.168 175.800 0.098 0.000 1.144 95 F CA -1.336 56.721 58.000 0.094 0.000 0.938 95 F CB 1.218 40.284 39.000 0.110 0.000 1.292 95 F HN -0.375 nan 8.300 nan 0.000 0.444 96 V N 2.492 122.567 119.914 0.268 0.000 2.439 96 V HA 0.382 4.502 4.120 0.000 0.000 0.277 96 V C -1.424 174.905 176.094 0.391 0.000 1.008 96 V CA -0.420 62.015 62.300 0.226 0.000 0.846 96 V CB 1.162 33.043 31.823 0.096 0.000 1.031 96 V HN 0.748 nan 8.190 nan 0.000 0.441 97 D N 3.569 124.286 120.400 0.528 0.000 2.185 97 D HA 0.565 5.205 4.640 0.000 0.000 0.247 97 D C -0.536 176.012 176.300 0.414 0.000 1.027 97 D CA -0.304 53.949 54.000 0.421 0.000 0.861 97 D CB 2.858 43.874 40.800 0.360 0.000 1.202 97 D HN 0.405 nan 8.370 nan 0.000 0.453 98 L N 2.042 123.390 121.223 0.208 0.000 2.295 98 L HA 0.385 4.725 4.340 0.000 0.000 0.281 98 L C -0.139 176.735 176.870 0.008 0.000 1.018 98 L CA 0.026 54.831 54.840 -0.058 0.000 0.841 98 L CB 0.495 42.440 42.059 -0.190 0.000 1.218 98 L HN 0.286 nan 8.230 nan 0.000 0.424 99 N N 3.360 122.105 118.700 0.075 0.000 2.184 99 N HA 0.232 4.972 4.740 0.000 0.000 0.206 99 N C -0.400 175.106 175.510 -0.006 0.000 1.151 99 N CA -0.047 53.006 53.050 0.004 0.000 0.878 99 N CB 0.379 38.791 38.487 -0.125 0.000 1.014 99 N HN 0.731 nan 8.380 nan 0.000 0.512 100 N N -1.254 117.440 118.700 -0.009 0.000 2.622 100 N HA 0.017 4.757 4.740 0.000 0.000 0.236 100 N C 0.488 175.956 175.510 -0.069 0.000 1.670 100 N CA -0.199 52.840 53.050 -0.018 0.000 1.438 100 N CB -0.019 38.483 38.487 0.026 0.000 1.812 100 N HN -0.038 nan 8.380 nan 0.000 0.991 101 G N 0.311 109.067 108.800 -0.073 0.000 3.519 101 G HA2 0.318 4.278 3.960 0.000 0.000 0.269 101 G HA3 0.318 4.278 3.960 0.000 0.000 0.269 101 G C -0.209 174.567 174.900 -0.205 0.000 1.028 101 G CA -0.042 44.981 45.100 -0.128 0.000 0.809 101 G HN 0.110 nan 8.290 nan 0.000 0.521 102 K N 0.111 120.401 120.400 -0.183 0.000 2.267 102 K HA 0.623 4.943 4.320 0.000 0.000 0.246 102 K C -1.371 175.029 176.600 -0.334 0.000 0.954 102 K CA -0.751 55.416 56.287 -0.200 0.000 0.824 102 K CB 2.060 34.524 32.500 -0.060 0.000 1.167 102 K HN 0.016 nan 8.250 nan 0.000 0.431 103 F N 1.226 121.065 119.950 -0.185 0.000 2.422 103 F HA 0.355 4.882 4.527 0.000 0.000 0.333 103 F C -0.431 175.046 175.800 -0.540 0.000 1.095 103 F CA -0.551 57.349 58.000 -0.166 0.000 1.038 103 F CB 0.904 39.853 39.000 -0.085 0.000 1.156 103 F HN 0.325 nan 8.300 nan 0.000 0.483 104 Y N 1.789 122.285 120.300 0.325 0.000 2.332 104 Y HA 0.610 5.160 4.550 0.000 0.000 0.326 104 Y C -0.749 175.343 175.900 0.320 0.000 0.978 104 Y CA -1.106 57.183 58.100 0.314 0.000 1.205 104 Y CB 1.638 40.296 38.460 0.331 0.000 1.131 104 Y HN 0.196 nan 8.280 nan 0.000 0.462 105 V N 2.290 122.266 119.914 0.104 0.000 2.588 105 V HA 0.853 4.973 4.120 0.000 0.000 0.304 105 V C 0.022 175.820 176.094 -0.494 0.000 1.042 105 V CA -0.926 61.196 62.300 -0.297 0.000 0.877 105 V CB 2.064 33.766 31.823 -0.202 0.000 0.996 105 V HN 0.880 nan 8.190 nan 0.000 0.425 106 G N 2.812 110.956 108.800 -1.094 0.000 2.557 106 G HA2 0.658 4.618 3.960 0.000 0.000 0.310 106 G HA3 0.658 4.618 3.960 0.000 0.000 0.310 106 G C -1.340 173.196 174.900 -0.607 0.000 1.328 106 G CA -0.459 44.268 45.100 -0.622 0.000 0.945 106 G HN 0.550 nan 8.290 nan 0.000 0.494 107 V N 1.504 120.924 119.914 -0.823 0.000 2.735 107 V HA 0.612 4.732 4.120 0.000 0.000 0.310 107 V C 0.163 175.683 176.094 -0.958 0.000 1.061 107 V CA -0.859 61.044 62.300 -0.662 0.000 0.913 107 V CB 1.760 33.340 31.823 -0.406 0.000 1.005 107 V HN 1.139 nan 8.190 nan 0.000 0.428 108 C N 2.466 121.490 119.300 -0.460 0.000 2.561 108 C HA 1.020 5.480 4.460 0.000 0.000 0.319 108 C C 0.006 174.865 174.990 -0.217 0.000 1.198 108 C CA -0.605 58.232 59.018 -0.302 0.000 1.665 108 C CB 0.571 28.307 27.740 -0.007 0.000 2.258 108 C HN 1.281 nan 8.230 nan 0.000 0.493 109 A N 2.195 124.841 122.820 -0.291 0.000 2.414 109 A HA 0.848 5.168 4.320 0.000 0.000 0.306 109 A C -1.299 176.064 177.584 -0.368 0.000 1.054 109 A CA -0.371 51.556 52.037 -0.183 0.000 0.724 109 A CB 0.761 19.714 19.000 -0.079 0.000 1.267 109 A HN 0.819 nan 8.150 nan 0.000 0.418 110 F N 1.877 121.862 119.950 0.058 0.000 2.361 110 F HA 0.509 5.036 4.527 0.000 0.000 0.364 110 F C 0.056 175.909 175.800 0.088 0.000 1.117 110 F CA -0.445 57.599 58.000 0.073 0.000 1.071 110 F CB 1.968 41.006 39.000 0.064 0.000 1.188 110 F HN 0.260 nan 8.300 nan 0.000 0.464 111 V N 4.429 124.463 119.914 0.200 0.000 2.459 111 V HA 0.495 4.615 4.120 0.000 0.000 0.295 111 V C -0.224 176.011 176.094 0.235 0.000 1.029 111 V CA -0.972 61.456 62.300 0.212 0.000 0.874 111 V CB 1.862 33.796 31.823 0.185 0.000 0.985 111 V HN 0.632 nan 8.190 nan 0.000 0.438 112 R N 2.944 123.591 120.500 0.245 0.000 2.343 112 R HA 0.695 5.035 4.340 0.000 0.000 0.320 112 R C -1.090 175.398 176.300 0.314 0.000 0.956 112 R CA -0.323 55.928 56.100 0.252 0.000 0.836 112 R CB 1.811 32.217 30.300 0.178 0.000 1.151 112 R HN 0.607 nan 8.270 nan 0.000 0.450 113 V N 3.924 124.061 119.914 0.371 0.000 2.630 113 V HA 0.477 4.597 4.120 0.000 0.000 0.305 113 V C -1.022 175.355 176.094 0.471 0.000 1.046 113 V CA -0.311 62.270 62.300 0.467 0.000 0.934 113 V CB 1.800 33.941 31.823 0.531 0.000 1.003 113 V HN 0.893 nan 8.190 nan 0.000 0.451 114 Q N 3.700 123.780 119.800 0.466 0.000 2.379 114 Q HA 0.522 4.862 4.340 0.000 0.000 0.278 114 Q C -2.101 174.136 176.000 0.394 0.000 1.068 114 Q CA -0.833 55.229 55.803 0.432 0.000 0.816 114 Q CB 2.218 31.195 28.738 0.398 0.000 1.387 114 Q HN 0.711 nan 8.270 nan 0.000 0.413 115 L N 2.478 123.806 121.223 0.174 0.000 2.400 115 L HA 0.336 4.676 4.340 0.000 0.000 0.264 115 L C 1.272 177.904 176.870 -0.397 0.000 1.061 115 L CA 0.112 54.923 54.840 -0.047 0.000 0.799 115 L CB 1.036 43.031 42.059 -0.108 0.000 1.240 115 L HN 0.787 nan 8.230 nan 0.000 0.461 116 K N -0.954 119.081 120.400 -0.607 0.000 2.360 116 K HA -0.177 4.143 4.320 0.000 0.000 0.201 116 K C 0.786 176.953 176.600 -0.721 0.000 1.046 116 K CA 1.417 57.026 56.287 -1.129 0.000 0.945 116 K CB -0.046 32.094 32.500 -0.600 0.000 0.750 116 K HN 0.478 nan 8.250 nan 0.000 0.464 117 D N 0.493 120.628 120.400 -0.441 0.000 2.144 117 D HA -0.089 4.551 4.640 0.000 0.000 0.200 117 D C 1.397 177.614 176.300 -0.139 0.000 0.978 117 D CA 2.113 55.980 54.000 -0.222 0.000 0.833 117 D CB 0.033 40.878 40.800 0.076 0.000 0.961 117 D HN 0.511 nan 8.370 nan 0.000 0.470 118 G N -0.819 107.906 108.800 -0.126 0.000 2.218 118 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 118 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 118 G C 0.369 175.369 174.900 0.167 0.000 0.994 118 G CA 0.517 45.617 45.100 -0.001 0.000 0.637 118 G HN 0.630 nan 8.290 nan 0.000 0.505 119 S N 0.261 116.034 115.700 0.121 0.000 2.579 119 S HA 0.703 5.173 4.470 0.000 0.000 0.275 119 S C -0.199 174.494 174.600 0.155 0.000 1.345 119 S CA 0.560 58.805 58.200 0.075 0.000 1.031 119 S CB 1.178 64.416 63.200 0.063 0.000 0.892 119 S HN 1.856 nan 8.310 nan 0.000 0.529 120 Y N -2.244 117.983 120.300 -0.122 0.000 2.656 120 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 120 Y C -1.205 174.420 175.900 -0.459 0.000 1.179 120 Y CA -1.372 56.664 58.100 -0.106 0.000 1.050 120 Y CB 0.760 39.227 38.460 0.011 0.000 1.308 120 Y HN 0.836 nan 8.280 nan 0.000 0.456 121 H N 0.025 119.158 119.070 0.106 0.000 2.974 121 H HA 0.521 5.077 4.556 0.000 0.000 0.366 121 H C -1.647 173.767 175.328 0.143 0.000 1.155 121 H CA -0.984 55.053 56.048 -0.018 0.000 1.186 121 H CB 2.608 32.193 29.762 -0.294 0.000 1.799 121 H HN 0.786 nan 8.280 nan 0.000 0.541 122 E N 2.186 122.551 120.200 0.276 0.000 2.266 122 E HA 0.326 4.676 4.350 0.000 0.000 0.268 122 E C -1.489 175.224 176.600 0.188 0.000 0.879 122 E CA -0.690 55.854 56.400 0.240 0.000 0.762 122 E CB 2.083 31.933 29.700 0.251 0.000 1.199 122 E HN 0.548 nan 8.360 nan 0.000 0.422 123 D N 1.483 121.985 120.400 0.170 0.000 2.664 123 D HA 0.363 5.003 4.640 0.000 0.000 0.292 123 D C -1.251 175.083 176.300 0.056 0.000 1.214 123 D CA -0.392 53.678 54.000 0.116 0.000 0.932 123 D CB 2.218 43.051 40.800 0.055 0.000 1.420 123 D HN 0.247 nan 8.370 nan 0.000 0.471 124 V N -0.535 119.350 119.914 -0.047 0.000 2.612 124 V HA 0.941 5.061 4.120 0.000 0.000 0.301 124 V C 0.712 176.716 176.094 -0.151 0.000 1.046 124 V CA -0.665 61.458 62.300 -0.296 0.000 0.946 124 V CB 1.307 32.930 31.823 -0.333 0.000 1.003 124 V HN 0.573 nan 8.190 nan 0.000 0.459 125 G N 0.990 109.685 108.800 -0.175 0.000 2.498 125 G HA2 0.648 4.608 3.960 0.000 0.000 0.312 125 G HA3 0.648 4.608 3.960 0.000 0.000 0.312 125 G C -2.195 172.693 174.900 -0.021 0.000 1.230 125 G CA -0.627 44.436 45.100 -0.061 0.000 0.968 125 G HN 0.612 nan 8.290 nan 0.000 0.481 126 Y N -0.512 119.729 120.300 -0.098 0.000 2.499 126 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 126 Y C 0.300 176.159 175.900 -0.067 0.000 0.987 126 Y CA -0.539 57.511 58.100 -0.084 0.000 1.044 126 Y CB 2.668 41.095 38.460 -0.055 0.000 1.245 126 Y HN 0.790 nan 8.280 nan 0.000 0.461 127 G N 2.546 111.089 108.800 -0.429 0.000 2.566 127 G HA2 0.607 4.567 3.960 0.000 0.000 0.311 127 G HA3 0.607 4.567 3.960 0.000 0.000 0.311 127 G C -2.173 172.603 174.900 -0.205 0.000 1.322 127 G CA -0.653 44.307 45.100 -0.233 0.000 0.969 127 G HN 0.536 nan 8.290 nan 0.000 0.490 128 V N 0.552 120.438 119.914 -0.046 0.000 2.789 128 V HA 0.811 4.931 4.120 0.000 0.000 0.311 128 V C -0.218 175.866 176.094 -0.016 0.000 1.073 128 V CA -0.871 61.436 62.300 0.013 0.000 0.921 128 V CB 2.143 34.046 31.823 0.134 0.000 1.009 128 V HN 0.777 nan 8.190 nan 0.000 0.426 129 S N 2.877 118.565 115.700 -0.020 0.000 2.776 129 S HA 0.555 5.025 4.470 0.000 0.000 0.284 129 S C -1.136 173.435 174.600 -0.048 0.000 1.160 129 S CA -0.523 57.653 58.200 -0.041 0.000 1.051 129 S CB 0.890 64.045 63.200 -0.075 0.000 1.037 129 S HN 0.820 nan 8.310 nan 0.000 0.485 130 E N 2.172 122.335 120.200 -0.061 0.000 2.218 130 E HA 0.561 4.911 4.350 0.000 0.000 0.263 130 E C 0.548 176.997 176.600 -0.252 0.000 0.879 130 E CA -0.467 55.823 56.400 -0.184 0.000 0.762 130 E CB 1.617 31.399 29.700 0.136 0.000 1.166 130 E HN 0.935 nan 8.360 nan 0.000 0.415 131 G N 2.736 111.194 108.800 -0.570 0.000 2.238 131 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 131 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 131 G C 0.297 175.119 174.900 -0.130 0.000 0.996 131 G CA -0.465 44.479 45.100 -0.260 0.000 0.632 131 G HN 0.398 nan 8.290 nan 0.000 0.503 132 L N 0.304 121.473 121.223 -0.090 0.000 2.476 132 L HA 0.346 4.686 4.340 0.000 0.000 0.264 132 L C 1.717 178.640 176.870 0.088 0.000 1.224 132 L CA 0.088 54.930 54.840 0.004 0.000 0.821 132 L CB 0.453 42.518 42.059 0.009 0.000 1.101 132 L HN 0.058 nan 8.230 nan 0.000 0.488 133 K N -0.086 120.381 120.400 0.111 0.000 2.354 133 K HA 0.070 4.390 4.320 0.000 0.000 0.194 133 K C 0.422 177.213 176.600 0.318 0.000 1.038 133 K CA 0.038 56.428 56.287 0.172 0.000 1.052 133 K CB 0.701 33.249 32.500 0.079 0.000 0.861 133 K HN 0.448 nan 8.250 nan 0.000 0.535 134 S N 1.614 117.425 115.700 0.185 0.000 2.430 134 S HA 0.130 4.600 4.470 0.000 0.000 0.289 134 S C 0.888 175.403 174.600 -0.143 0.000 1.143 134 S CA -0.424 57.815 58.200 0.064 0.000 1.067 134 S CB 1.204 64.405 63.200 0.001 0.000 0.964 134 S HN 0.148 nan 8.310 nan 0.000 0.485 135 K N 4.223 124.341 120.400 -0.470 0.000 2.002 135 K HA -0.082 4.238 4.320 0.000 0.000 0.209 135 K C 2.118 178.455 176.600 -0.438 0.000 1.048 135 K CA 1.406 57.100 56.287 -0.988 0.000 0.930 135 K CB -0.475 31.425 32.500 -1.001 0.000 0.714 135 K HN 0.753 nan 8.250 nan 0.000 0.438 136 A N 1.654 124.317 122.820 -0.263 0.000 1.873 136 A HA -0.186 4.134 4.320 0.000 0.000 0.218 136 A C 2.068 179.570 177.584 -0.137 0.000 1.193 136 A CA 1.384 53.322 52.037 -0.165 0.000 0.629 136 A CB -0.733 18.203 19.000 -0.106 0.000 0.826 136 A HN 0.296 nan 8.150 nan 0.000 0.447 137 L N -0.053 121.103 121.223 -0.111 0.000 2.131 137 L HA -0.128 4.212 4.340 0.000 0.000 0.210 137 L C 2.733 179.546 176.870 -0.094 0.000 1.092 137 L CA 2.058 56.850 54.840 -0.080 0.000 0.759 137 L CB -1.536 40.494 42.059 -0.049 0.000 0.903 137 L HN 0.385 nan 8.230 nan 0.000 0.435 138 S N -0.201 115.423 115.700 -0.128 0.000 2.345 138 S HA -0.119 4.351 4.470 0.000 0.000 0.220 138 S C 1.908 176.423 174.600 -0.143 0.000 1.031 138 S CA 0.688 58.812 58.200 -0.127 0.000 0.996 138 S CB -0.141 62.973 63.200 -0.144 0.000 0.882 138 S HN 0.191 nan 8.310 nan 0.000 0.445 139 L N 2.031 123.150 121.223 -0.174 0.000 2.042 139 L HA -0.083 4.257 4.340 0.000 0.000 0.210 139 L C 2.464 179.260 176.870 -0.124 0.000 1.076 139 L CA 1.778 56.523 54.840 -0.158 0.000 0.749 139 L CB -1.298 40.664 42.059 -0.161 0.000 0.893 139 L HN 0.441 nan 8.230 nan 0.000 0.432 140 E N -0.319 119.818 120.200 -0.105 0.000 2.058 140 E HA -0.296 4.054 4.350 0.000 0.000 0.194 140 E C 2.288 178.844 176.600 -0.073 0.000 0.997 140 E CA 1.635 57.988 56.400 -0.079 0.000 0.801 140 E CB -0.083 29.579 29.700 -0.064 0.000 0.746 140 E HN 0.409 nan 8.360 nan 0.000 0.450 141 K N 0.051 120.406 120.400 -0.075 0.000 2.026 141 K HA -0.155 4.165 4.320 0.000 0.000 0.208 141 K C 2.087 178.637 176.600 -0.084 0.000 1.048 141 K CA 1.295 57.542 56.287 -0.066 0.000 0.929 141 K CB -0.234 32.230 32.500 -0.059 0.000 0.713 141 K HN 0.188 nan 8.250 nan 0.000 0.439 142 A N 1.521 124.273 122.820 -0.114 0.000 1.930 142 A HA -0.130 4.190 4.320 0.000 0.000 0.217 142 A C 2.067 179.552 177.584 -0.166 0.000 1.175 142 A CA 1.262 53.205 52.037 -0.156 0.000 0.627 142 A CB -0.384 18.492 19.000 -0.207 0.000 0.815 142 A HN 0.348 nan 8.150 nan 0.000 0.443 143 R N -0.103 120.316 120.500 -0.136 0.000 2.075 143 R HA -0.055 4.285 4.340 0.000 0.000 0.232 143 R C 2.139 178.390 176.300 -0.082 0.000 1.126 143 R CA 1.439 57.469 56.100 -0.116 0.000 0.963 143 R CB -0.311 29.936 30.300 -0.089 0.000 0.858 143 R HN 0.471 nan 8.270 nan 0.000 0.435 144 K N 1.016 121.379 120.400 -0.062 0.000 2.057 144 K HA -0.148 4.172 4.320 0.000 0.000 0.207 144 K C 1.982 178.564 176.600 -0.030 0.000 1.049 144 K CA 1.392 57.660 56.287 -0.031 0.000 0.931 144 K CB -0.019 32.469 32.500 -0.019 0.000 0.714 144 K HN 0.277 nan 8.250 nan 0.000 0.440 145 E N 0.548 120.718 120.200 -0.051 0.000 2.150 145 E HA -0.127 4.223 4.350 0.000 0.000 0.193 145 E C 1.991 178.555 176.600 -0.059 0.000 0.985 145 E CA 0.723 57.094 56.400 -0.047 0.000 0.814 145 E CB -0.028 29.638 29.700 -0.056 0.000 0.752 145 E HN 0.310 nan 8.360 nan 0.000 0.466 146 A N 0.865 123.623 122.820 -0.103 0.000 1.902 146 A HA -0.155 4.165 4.320 0.000 0.000 0.217 146 A C 2.469 180.013 177.584 -0.068 0.000 1.181 146 A CA 1.172 53.131 52.037 -0.129 0.000 0.623 146 A CB -0.640 18.230 19.000 -0.216 0.000 0.818 146 A HN 0.115 nan 8.150 nan 0.000 0.443 147 V N -0.389 119.504 119.914 -0.034 0.000 2.261 147 V HA -0.222 3.898 4.120 0.000 0.000 0.246 147 V C 2.763 178.876 176.094 0.032 0.000 1.047 147 V CA 2.506 64.816 62.300 0.018 0.000 1.015 147 V CB -1.243 30.609 31.823 0.049 0.000 0.642 147 V HN 0.603 nan 8.190 nan 0.000 0.446 148 T N -0.579 113.991 114.554 0.026 0.000 2.788 148 T HA -0.224 4.126 4.350 0.000 0.000 0.268 148 T C 1.711 176.422 174.700 0.017 0.000 1.044 148 T CA 1.831 63.949 62.100 0.030 0.000 1.139 148 T CB -0.374 68.517 68.868 0.039 0.000 0.867 148 T HN 0.556 nan 8.240 nan 0.000 0.454 149 D N 0.710 121.112 120.400 0.003 0.000 2.117 149 D HA -0.034 4.606 4.640 0.000 0.000 0.197 149 D C 2.333 178.634 176.300 0.003 0.000 0.987 149 D CA 1.353 55.354 54.000 0.002 0.000 0.829 149 D CB -0.628 40.169 40.800 -0.005 0.000 0.961 149 D HN 0.384 nan 8.370 nan 0.000 0.460 150 G N 0.189 108.986 108.800 -0.005 0.000 2.408 150 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 150 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 150 G C 1.524 176.444 174.900 0.034 0.000 1.150 150 G CA 0.841 45.941 45.100 0.001 0.000 0.776 150 G HN 0.352 nan 8.290 nan 0.000 0.542 151 L N 0.638 121.879 121.223 0.031 0.000 2.046 151 L HA 0.099 4.439 4.340 0.000 0.000 0.208 151 L C 2.607 179.485 176.870 0.013 0.000 1.077 151 L CA 1.917 56.766 54.840 0.014 0.000 0.747 151 L CB -0.539 41.469 42.059 -0.085 0.000 0.896 151 L HN 0.109 nan 8.230 nan 0.000 0.432 152 K N -0.674 119.730 120.400 0.007 0.000 2.097 152 K HA -0.143 4.177 4.320 0.000 0.000 0.206 152 K C 2.188 178.791 176.600 0.006 0.000 1.049 152 K CA 1.603 57.892 56.287 0.004 0.000 0.933 152 K CB -0.155 32.355 32.500 0.016 0.000 0.717 152 K HN 0.374 nan 8.250 nan 0.000 0.442 153 R N 0.360 120.866 120.500 0.010 0.000 2.092 153 R HA -0.042 4.298 4.340 0.000 0.000 0.231 153 R C 2.413 178.711 176.300 -0.003 0.000 1.119 153 R CA 1.072 57.171 56.100 -0.001 0.000 0.970 153 R CB -0.312 29.988 30.300 -0.000 0.000 0.864 153 R HN 0.160 nan 8.270 nan 0.000 0.440 154 A N 1.316 124.157 122.820 0.035 0.000 1.877 154 A HA -0.155 4.165 4.320 0.000 0.000 0.216 154 A C 2.003 179.616 177.584 0.048 0.000 1.186 154 A CA 1.136 53.211 52.037 0.063 0.000 0.620 154 A CB -0.442 18.647 19.000 0.149 0.000 0.822 154 A HN 0.103 nan 8.150 nan 0.000 0.443 155 L N 0.094 121.379 121.223 0.104 0.000 2.131 155 L HA -0.120 4.220 4.340 0.000 0.000 0.210 155 L C 2.513 179.447 176.870 0.107 0.000 1.092 155 L CA 1.534 56.490 54.840 0.193 0.000 0.759 155 L CB -1.067 41.037 42.059 0.076 0.000 0.903 155 L HN 0.392 nan 8.230 nan 0.000 0.435 156 R N -1.218 119.275 120.500 -0.012 0.000 2.139 156 R HA -0.154 4.186 4.340 0.000 0.000 0.243 156 R C 2.161 178.380 176.300 -0.136 0.000 1.145 156 R CA 1.429 57.491 56.100 -0.063 0.000 0.976 156 R CB -0.505 29.746 30.300 -0.080 0.000 0.866 156 R HN 0.331 nan 8.270 nan 0.000 0.449 157 S N 0.530 116.058 115.700 -0.286 0.000 2.440 157 S HA -0.093 4.377 4.470 0.000 0.000 0.238 157 S C 1.428 175.693 174.600 -0.557 0.000 1.010 157 S CA 1.110 58.956 58.200 -0.591 0.000 0.972 157 S CB -0.206 62.284 63.200 -1.183 0.000 0.774 157 S HN 0.268 nan 8.310 nan 0.000 0.501 158 F N 1.357 121.240 119.950 -0.110 0.000 2.456 158 F HA 0.267 4.794 4.527 0.000 0.000 0.298 158 F C 1.608 177.395 175.800 -0.023 0.000 1.104 158 F CA 0.509 58.527 58.000 0.030 0.000 1.435 158 F CB 0.097 39.216 39.000 0.198 0.000 1.078 158 F HN 0.341 nan 8.300 nan 0.000 0.546 159 G N -0.913 107.923 108.800 0.061 0.000 2.359 159 G HA2 -0.083 3.877 3.960 0.000 0.000 0.293 159 G HA3 -0.083 3.877 3.960 0.000 0.000 0.293 159 G C -0.239 174.611 174.900 -0.083 0.000 1.300 159 G CA -0.592 44.497 45.100 -0.019 0.000 0.888 159 G HN -0.182 nan 8.290 nan 0.000 0.541 160 N N -0.018 118.610 118.700 -0.120 0.000 2.084 160 N HA -0.138 4.602 4.740 0.000 0.000 0.190 160 N C 2.650 178.035 175.510 -0.207 0.000 1.030 160 N CA 1.925 54.866 53.050 -0.181 0.000 0.849 160 N CB -0.525 37.848 38.487 -0.189 0.000 1.012 160 N HN 0.868 nan 8.380 nan 0.000 0.423 161 A N 0.662 123.368 122.820 -0.191 0.000 2.084 161 A HA -0.079 4.241 4.320 0.000 0.000 0.221 161 A C 1.694 179.124 177.584 -0.256 0.000 1.161 161 A CA 0.950 52.844 52.037 -0.239 0.000 0.653 161 A CB -0.222 18.644 19.000 -0.224 0.000 0.802 161 A HN 0.177 nan 8.150 nan 0.000 0.457 162 L N -1.867 119.251 121.223 -0.175 0.000 2.700 162 L HA 0.270 4.610 4.340 0.000 0.000 0.234 162 L C 1.465 178.260 176.870 -0.126 0.000 1.156 162 L CA 1.279 56.034 54.840 -0.142 0.000 0.946 162 L CB -0.531 41.514 42.059 -0.024 0.000 1.216 162 L HN 0.613 nan 8.230 nan 0.000 0.493 163 G N -0.063 108.639 108.800 -0.163 0.000 2.296 163 G HA2 -0.264 3.696 3.960 0.000 0.000 0.188 163 G HA3 -0.264 3.696 3.960 0.000 0.000 0.188 163 G C 1.034 175.848 174.900 -0.143 0.000 1.000 163 G CA 0.243 45.258 45.100 -0.140 0.000 0.672 163 G HN 0.341 nan 8.290 nan 0.000 0.483 164 N N 0.620 119.232 118.700 -0.147 0.000 2.443 164 N HA -0.150 4.590 4.740 0.000 0.000 0.184 164 N C 2.435 177.832 175.510 -0.189 0.000 1.037 164 N CA 1.979 54.943 53.050 -0.143 0.000 0.896 164 N CB -0.288 38.121 38.487 -0.130 0.000 0.959 164 N HN 0.822 nan 8.380 nan 0.000 0.442 165 C N -0.625 118.493 119.300 -0.303 0.000 2.467 165 C HA 0.146 4.606 4.460 0.000 0.000 0.279 165 C C 2.493 177.245 174.990 -0.396 0.000 1.347 165 C CA -0.564 58.165 59.018 -0.483 0.000 1.748 165 C CB -1.406 25.774 27.740 -0.933 0.000 1.977 165 C HN 0.347 nan 8.230 nan 0.000 0.501 166 I N 2.613 123.030 120.570 -0.255 0.000 2.358 166 I HA -0.163 4.007 4.170 0.000 0.000 0.257 166 I C 1.853 178.011 176.117 0.068 0.000 1.123 166 I CA 1.918 63.208 61.300 -0.017 0.000 1.393 166 I CB -0.360 37.641 38.000 0.002 0.000 1.073 166 I HN 0.544 nan 8.210 nan 0.000 0.437 167 L N -1.530 119.703 121.223 0.016 0.000 2.857 167 L HA 0.370 4.710 4.340 0.000 0.000 0.249 167 L C 0.255 177.151 176.870 0.044 0.000 1.172 167 L CA -0.007 54.857 54.840 0.040 0.000 0.980 167 L CB -1.280 40.789 42.059 0.016 0.000 1.299 167 L HN -0.025 nan 8.230 nan 0.000 0.535 168 D N 1.686 122.121 120.400 0.058 0.000 2.393 168 D HA 0.128 4.768 4.640 0.000 0.000 0.232 168 D C 1.048 177.422 176.300 0.124 0.000 1.192 168 D CA 0.112 54.153 54.000 0.068 0.000 0.882 168 D CB 1.188 42.012 40.800 0.040 0.000 1.038 168 D HN 0.146 nan 8.370 nan 0.000 0.499 169 K N 2.087 122.532 120.400 0.075 0.000 2.173 169 K HA -0.169 4.151 4.320 0.000 0.000 0.207 169 K C 0.983 177.618 176.600 0.058 0.000 1.046 169 K CA 1.343 57.666 56.287 0.061 0.000 0.929 169 K CB 0.220 32.742 32.500 0.035 0.000 0.720 169 K HN 0.476 nan 8.250 nan 0.000 0.453 170 D N -0.372 120.068 120.400 0.067 0.000 2.224 170 D HA -0.147 4.493 4.640 0.000 0.000 0.205 170 D C 1.716 178.058 176.300 0.071 0.000 0.965 170 D CA 0.914 54.946 54.000 0.053 0.000 0.852 170 D CB -0.073 40.756 40.800 0.049 0.000 0.947 170 D HN 0.277 nan 8.370 nan 0.000 0.494 171 Y N 1.632 121.926 120.300 -0.010 0.000 2.206 171 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 171 Y C 2.170 178.065 175.900 -0.008 0.000 1.123 171 Y CA 0.972 59.066 58.100 -0.012 0.000 1.142 171 Y CB -0.444 38.006 38.460 -0.016 0.000 1.006 171 Y HN -0.173 nan 8.280 nan 0.000 0.518 172 L N 0.147 121.335 121.223 -0.058 0.000 2.042 172 L HA -0.234 4.106 4.340 0.000 0.000 0.210 172 L C 2.761 179.538 176.870 -0.155 0.000 1.076 172 L CA 1.843 56.593 54.840 -0.149 0.000 0.749 172 L CB -0.568 41.498 42.059 0.011 0.000 0.893 172 L HN 0.174 nan 8.230 nan 0.000 0.432 173 R N 0.046 120.498 120.500 -0.081 0.000 2.080 173 R HA -0.197 4.143 4.340 0.000 0.000 0.236 173 R C 2.566 178.812 176.300 -0.091 0.000 1.137 173 R CA 1.868 57.930 56.100 -0.063 0.000 0.943 173 R CB -0.276 30.008 30.300 -0.028 0.000 0.846 173 R HN 0.342 nan 8.270 nan 0.000 0.431 174 S N -0.292 115.343 115.700 -0.108 0.000 2.515 174 S HA -0.027 4.443 4.470 0.000 0.000 0.231 174 S C 1.842 176.344 174.600 -0.164 0.000 0.987 174 S CA 0.462 58.597 58.200 -0.108 0.000 0.936 174 S CB -0.085 63.072 63.200 -0.071 0.000 0.766 174 S HN 0.393 nan 8.310 nan 0.000 0.528 175 L N 1.052 122.119 121.223 -0.261 0.000 2.162 175 L HA 0.065 4.405 4.340 0.000 0.000 0.205 175 L C 2.518 179.295 176.870 -0.155 0.000 1.086 175 L CA 0.748 55.422 54.840 -0.275 0.000 0.778 175 L CB -0.460 41.348 42.059 -0.419 0.000 0.928 175 L HN 0.389 nan 8.230 nan 0.000 0.446 176 N N 0.583 119.208 118.700 -0.125 0.000 2.244 176 N HA -0.156 4.584 4.740 0.000 0.000 0.183 176 N C 0.834 176.308 175.510 -0.060 0.000 1.016 176 N CA 0.959 53.963 53.050 -0.077 0.000 0.866 176 N CB 0.058 38.509 38.487 -0.060 0.000 0.980 176 N HN 0.293 nan 8.380 nan 0.000 0.430 177 K N 0.966 121.328 120.400 -0.062 0.000 3.077 177 K HA 0.159 4.479 4.320 0.000 0.000 0.269 177 K C -0.315 176.259 176.600 -0.044 0.000 0.973 177 K CA 0.245 56.505 56.287 -0.046 0.000 1.162 177 K CB -0.040 32.435 32.500 -0.042 0.000 1.079 177 K HN 0.130 nan 8.250 nan 0.000 0.456 178 L N 0.605 121.799 121.223 -0.047 0.000 2.388 178 L HA 0.423 4.763 4.340 0.000 0.000 0.264 178 L C -2.348 174.501 176.870 -0.034 0.000 0.998 178 L CA -2.574 52.241 54.840 -0.041 0.000 0.817 178 L CB 1.615 43.645 42.059 -0.048 0.000 1.338 178 L HN -0.076 nan 8.230 nan 0.000 0.414 179 P HA 0.061 nan 4.420 nan 0.000 0.266 179 P C -0.602 176.683 177.300 -0.025 0.000 1.195 179 P CA -0.342 62.745 63.100 -0.023 0.000 0.768 179 P CB 0.376 32.065 31.700 -0.019 0.000 0.838 180 R N 3.024 123.511 120.500 -0.022 0.000 2.811 180 R HA 0.033 4.373 4.340 0.000 0.000 0.265 180 R C -0.389 175.897 176.300 -0.023 0.000 1.026 180 R CA 0.011 56.097 56.100 -0.023 0.000 1.142 180 R CB 0.266 30.555 30.300 -0.018 0.000 1.027 180 R HN 0.583 nan 8.270 nan 0.000 0.465 181 Q N 3.872 123.657 119.800 -0.025 0.000 2.333 181 Q HA 0.409 4.749 4.340 0.000 0.000 0.267 181 Q C -0.269 175.718 176.000 -0.023 0.000 1.012 181 Q CA -1.040 54.748 55.803 -0.025 0.000 0.824 181 Q CB 1.751 30.470 28.738 -0.032 0.000 1.290 181 Q HN 0.568 nan 8.270 nan 0.000 0.449 182 L N 0.184 121.395 121.223 -0.020 0.000 2.467 182 L HA 0.424 4.764 4.340 0.000 0.000 0.270 182 L C -1.995 174.863 176.870 -0.020 0.000 1.205 182 L CA -2.079 52.751 54.840 -0.017 0.000 0.828 182 L CB -0.936 41.115 42.059 -0.014 0.000 1.101 182 L HN 0.466 nan 8.230 nan 0.000 0.479 183 P HA 0.060 nan 4.420 nan 0.000 0.265 183 P C -0.383 176.906 177.300 -0.019 0.000 1.193 183 P CA -0.334 62.756 63.100 -0.017 0.000 0.765 183 P CB 0.414 32.108 31.700 -0.010 0.000 0.823 184 L N 3.745 124.953 121.223 -0.023 0.000 2.397 184 L HA 0.160 4.500 4.340 0.000 0.000 0.271 184 L C 0.418 177.277 176.870 -0.018 0.000 1.148 184 L CA 0.183 55.008 54.840 -0.025 0.000 0.825 184 L CB 0.188 42.226 42.059 -0.035 0.000 1.117 184 L HN 0.412 nan 8.230 nan 0.000 0.456 185 E N 3.370 123.560 120.200 -0.016 0.000 2.216 185 E HA 0.341 4.691 4.350 0.000 0.000 0.279 185 E C -0.675 175.917 176.600 -0.013 0.000 0.997 185 E CA -0.582 55.810 56.400 -0.013 0.000 0.817 185 E CB 2.046 31.739 29.700 -0.011 0.000 1.096 185 E HN 0.302 nan 8.360 nan 0.000 0.393 186 V N 1.929 121.836 119.914 -0.012 0.000 2.539 186 V HA 0.120 4.240 4.120 0.000 0.000 0.292 186 V C 0.149 176.238 176.094 -0.009 0.000 1.045 186 V CA -0.763 61.530 62.300 -0.011 0.000 0.945 186 V CB 1.581 33.397 31.823 -0.011 0.000 0.993 186 V HN 0.501 nan 8.190 nan 0.000 0.464 187 D N 3.056 123.452 120.400 -0.007 0.000 2.456 187 D HA 0.304 4.944 4.640 0.000 0.000 0.219 187 D C 0.721 177.019 176.300 -0.004 0.000 1.126 187 D CA -0.080 53.917 54.000 -0.005 0.000 0.890 187 D CB 0.846 41.643 40.800 -0.004 0.000 1.025 187 D HN 0.459 nan 8.370 nan 0.000 0.511 188 L N 2.638 123.858 121.223 -0.005 0.000 2.599 188 L HA -0.030 4.310 4.340 0.000 0.000 0.230 188 L C 2.024 178.892 176.870 -0.003 0.000 1.141 188 L CA 0.125 54.962 54.840 -0.005 0.000 0.877 188 L CB -0.314 41.742 42.059 -0.006 0.000 1.009 188 L HN 0.393 nan 8.230 nan 0.000 0.447 189 T N 0.463 115.015 114.554 -0.003 0.000 2.564 189 T HA -0.289 4.061 4.350 0.000 0.000 0.264 189 T C 1.476 176.175 174.700 -0.002 0.000 1.100 189 T CA 1.677 63.776 62.100 -0.002 0.000 1.171 189 T CB -0.114 68.753 68.868 -0.002 0.000 0.863 189 T HN 0.313 nan 8.240 nan 0.000 0.430 190 K N 1.291 121.691 120.400 -0.000 0.000 2.596 190 K HA 0.460 4.780 4.320 0.000 0.000 0.211 190 K C 0.226 176.826 176.600 0.000 0.000 1.046 190 K CA -0.510 55.778 56.287 0.000 0.000 1.202 190 K CB 0.223 32.724 32.500 0.002 0.000 0.925 190 K HN 0.309 nan 8.250 nan 0.000 0.486 191 A N 1.968 124.787 122.820 -0.001 0.000 2.483 191 A HA -0.009 4.311 4.320 0.000 0.000 0.238 191 A C 0.168 177.750 177.584 -0.003 0.000 1.070 191 A CA -0.056 51.980 52.037 -0.002 0.000 0.770 191 A CB 0.164 19.162 19.000 -0.004 0.000 1.008 191 A HN 0.318 nan 8.150 nan 0.000 0.497 192 K N 1.498 121.896 120.400 -0.003 0.000 2.416 192 K HA 0.131 4.451 4.320 0.000 0.000 0.283 192 K C 0.434 177.030 176.600 -0.006 0.000 1.037 192 K CA 0.158 56.442 56.287 -0.005 0.000 0.995 192 K CB 0.237 32.733 32.500 -0.006 0.000 0.938 192 K HN 0.753 nan 8.250 nan 0.000 0.475 193 R N 2.385 122.882 120.500 -0.007 0.000 2.446 193 R HA 0.093 4.433 4.340 0.000 0.000 0.254 193 R C 0.029 176.324 176.300 -0.008 0.000 0.918 193 R CA 0.070 56.166 56.100 -0.007 0.000 1.069 193 R CB 0.863 31.160 30.300 -0.006 0.000 1.194 193 R HN 0.657 nan 8.270 nan 0.000 0.534 194 Q N -0.677 119.118 119.800 -0.009 0.000 2.484 194 Q HA 0.211 4.551 4.340 0.000 0.000 0.285 194 Q C -0.602 175.391 176.000 -0.012 0.000 1.097 194 Q CA -0.837 54.960 55.803 -0.010 0.000 0.802 194 Q CB 1.951 30.683 28.738 -0.010 0.000 1.444 194 Q HN -0.165 nan 8.270 nan 0.000 0.429 195 D N 0.001 120.393 120.400 -0.013 0.000 2.120 195 D HA -0.026 4.614 4.640 0.000 0.000 0.202 195 D C 0.546 176.837 176.300 -0.016 0.000 0.972 195 D CA 0.599 54.590 54.000 -0.015 0.000 0.837 195 D CB 0.203 40.994 40.800 -0.015 0.000 0.989 195 D HN 0.237 nan 8.370 nan 0.000 0.469 196 L N 1.778 122.992 121.223 -0.015 0.000 2.593 196 L HA -0.095 4.245 4.340 0.000 0.000 0.287 196 L C 0.102 176.964 176.870 -0.014 0.000 1.243 196 L CA 1.129 55.960 54.840 -0.016 0.000 0.890 196 L CB 0.280 42.330 42.059 -0.015 0.000 1.134 196 L HN 0.035 nan 8.230 nan 0.000 0.502 197 E N 6.331 126.522 120.200 -0.014 0.000 2.593 197 E HA 0.251 4.601 4.350 0.000 0.000 0.232 197 E C -1.832 174.765 176.600 -0.006 0.000 1.026 197 E CA -1.631 54.762 56.400 -0.012 0.000 0.772 197 E CB 1.413 31.103 29.700 -0.018 0.000 1.310 197 E HN 0.403 nan 8.360 nan 0.000 0.413 198 P HA -0.208 nan 4.420 nan 0.000 0.213 198 P C 1.561 178.867 177.300 0.009 0.000 1.170 198 P CA 1.642 64.742 63.100 -0.001 0.000 0.902 198 P CB 0.261 31.960 31.700 -0.002 0.000 0.789 199 S N -0.992 114.715 115.700 0.011 0.000 2.387 199 S HA -0.154 4.316 4.470 0.000 0.000 0.230 199 S C 2.030 176.645 174.600 0.024 0.000 1.035 199 S CA 1.623 59.834 58.200 0.019 0.000 1.014 199 S CB -1.827 61.383 63.200 0.018 0.000 0.836 199 S HN -0.053 nan 8.310 nan 0.000 0.466 200 V N 2.055 121.978 119.914 0.015 0.000 2.307 200 V HA -0.121 3.999 4.120 0.000 0.000 0.245 200 V C 2.916 179.027 176.094 0.030 0.000 1.045 200 V CA 2.190 64.499 62.300 0.015 0.000 1.024 200 V CB -0.910 30.909 31.823 -0.007 0.000 0.651 200 V HN 0.457 nan 8.190 nan 0.000 0.449 201 E N 0.315 120.530 120.200 0.025 0.000 2.110 201 E HA -0.200 4.150 4.350 0.000 0.000 0.193 201 E C 2.109 178.756 176.600 0.078 0.000 0.988 201 E CA 1.485 57.907 56.400 0.037 0.000 0.804 201 E CB -0.178 29.525 29.700 0.006 0.000 0.745 201 E HN 0.634 nan 8.360 nan 0.000 0.458 202 E N -0.183 120.059 120.200 0.070 0.000 2.000 202 E HA -0.260 4.090 4.350 0.000 0.000 0.199 202 E C 2.048 178.719 176.600 0.119 0.000 1.011 202 E CA 1.087 57.551 56.400 0.106 0.000 0.836 202 E CB -0.418 29.325 29.700 0.072 0.000 0.778 202 E HN 0.339 nan 8.360 nan 0.000 0.462 203 A N 1.651 124.517 122.820 0.076 0.000 1.929 203 A HA -0.329 3.991 4.320 0.000 0.000 0.221 203 A C 2.114 179.738 177.584 0.066 0.000 1.211 203 A CA 2.190 54.264 52.037 0.062 0.000 0.657 203 A CB -0.770 18.262 19.000 0.053 0.000 0.827 203 A HN 0.184 nan 8.150 nan 0.000 0.462 204 R N -2.287 118.261 120.500 0.081 0.000 2.096 204 R HA -0.203 4.137 4.340 0.000 0.000 0.229 204 R C 2.121 178.482 176.300 0.101 0.000 1.134 204 R CA 2.052 58.201 56.100 0.083 0.000 0.917 204 R CB -0.722 29.629 30.300 0.084 0.000 0.832 204 R HN 0.604 nan 8.270 nan 0.000 0.430 205 Y N 2.096 122.401 120.300 0.009 0.000 2.173 205 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 205 Y C 1.261 177.166 175.900 0.009 0.000 1.192 205 Y CA 1.897 60.001 58.100 0.007 0.000 1.176 205 Y CB -0.366 38.097 38.460 0.005 0.000 0.969 205 Y HN 0.196 nan 8.280 nan 0.000 0.519 206 N N -0.411 118.242 118.700 -0.078 0.000 2.413 206 N HA -0.014 4.726 4.740 0.000 0.000 0.207 206 N C 1.354 176.804 175.510 -0.101 0.000 1.206 206 N CA 0.871 53.836 53.050 -0.142 0.000 0.832 206 N CB -0.161 38.301 38.487 -0.042 0.000 1.037 206 N HN 0.525 nan 8.380 nan 0.000 0.467 207 S N -2.002 113.647 115.700 -0.085 0.000 2.539 207 S HA 0.034 4.504 4.470 0.000 0.000 0.226 207 S C 1.499 176.064 174.600 -0.058 0.000 1.054 207 S CA -0.231 57.941 58.200 -0.047 0.000 0.910 207 S CB -0.309 62.888 63.200 -0.005 0.000 0.818 207 S HN 0.263 nan 8.310 nan 0.000 0.490 208 C N 3.011 122.261 119.300 -0.084 0.000 2.511 208 C HA 0.388 4.848 4.460 0.000 0.000 0.300 208 C C 1.286 176.223 174.990 -0.088 0.000 1.393 208 C CA -0.504 58.473 59.018 -0.068 0.000 1.637 208 C CB -2.315 25.389 27.740 -0.060 0.000 1.637 208 C HN 0.484 nan 8.230 nan 0.000 0.595 209 R N 0.000 120.440 120.500 -0.100 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 209 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535