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_M 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 0.000 176.852 176.870 -0.031 0.000 1.165 24 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 24 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 25 C N -1.818 117.475 119.300 -0.012 0.000 2.705 25 C HA 0.478 4.938 4.460 -0.000 0.000 0.311 25 C C 1.167 176.172 174.990 0.025 0.000 1.576 25 C CA -0.914 58.118 59.018 0.023 0.000 2.161 25 C CB -0.262 27.503 27.740 0.042 0.000 2.032 25 C HN 0.377 nan 8.230 nan 0.000 0.616 26 F N 1.403 121.317 119.950 -0.059 0.000 2.607 26 F HA 0.435 4.962 4.527 -0.000 0.000 0.374 26 F C 1.484 177.252 175.800 -0.052 0.000 1.104 26 F CA 2.050 60.010 58.000 -0.066 0.000 1.296 26 F CB 0.131 39.091 39.000 -0.067 0.000 1.085 26 F HN 1.250 nan 8.300 nan 0.000 0.584 27 G N 3.966 112.393 108.800 -0.621 0.000 2.217 27 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 27 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 27 G C 0.668 175.449 174.900 -0.199 0.000 0.990 27 G CA 0.444 45.350 45.100 -0.324 0.000 0.627 27 G HN 0.637 nan 8.290 nan 0.000 0.522 28 Q N -0.744 118.945 119.800 -0.186 0.000 2.164 28 Q HA 0.345 4.685 4.340 -0.000 0.000 0.226 28 Q C 0.930 176.843 176.000 -0.145 0.000 0.813 28 Q CA -0.102 55.626 55.803 -0.125 0.000 0.978 28 Q CB 1.038 29.733 28.738 -0.071 0.000 1.149 28 Q HN 0.539 nan 8.270 nan 0.000 0.489 29 C N 1.326 120.493 119.300 -0.221 0.000 2.580 29 C HA 0.293 4.753 4.460 -0.000 0.000 0.371 29 C C 0.306 175.159 174.990 -0.228 0.000 1.308 29 C CA -0.181 58.698 59.018 -0.232 0.000 2.428 29 C CB 0.666 28.207 27.740 -0.331 0.000 2.529 29 C HN 0.393 nan 8.230 nan 0.000 0.657 30 Q N 0.199 119.883 119.800 -0.193 0.000 2.323 30 Q HA 0.380 4.720 4.340 -0.000 0.000 0.271 30 Q C -1.715 174.220 176.000 -0.108 0.000 1.048 30 Q CA -0.434 55.300 55.803 -0.115 0.000 0.792 30 Q CB 1.098 29.806 28.738 -0.050 0.000 1.280 30 Q HN 0.742 nan 8.270 nan 0.000 0.441 31 Y N 1.303 121.606 120.300 0.005 0.000 2.497 31 Y HA 0.029 4.579 4.550 -0.000 0.000 0.334 31 Y C 1.220 177.151 175.900 0.050 0.000 1.199 31 Y CA 0.652 58.781 58.100 0.048 0.000 1.425 31 Y CB 0.884 39.414 38.460 0.118 0.000 1.291 31 Y HN 0.550 nan 8.280 nan 0.000 0.562 32 T N -0.847 113.842 114.554 0.226 0.000 2.882 32 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 32 T C 1.235 176.054 174.700 0.198 0.000 1.014 32 T CA -0.413 61.776 62.100 0.149 0.000 1.049 32 T CB 1.440 70.373 68.868 0.108 0.000 1.001 32 T HN 0.785 nan 8.240 nan 0.000 0.525 33 A N 0.565 123.473 122.820 0.146 0.000 1.917 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 33 A C 2.309 180.003 177.584 0.182 0.000 1.182 33 A CA 1.988 54.133 52.037 0.179 0.000 0.633 33 A CB -1.124 17.945 19.000 0.113 0.000 0.819 33 A HN 1.031 nan 8.150 nan 0.000 0.448 34 E N -0.736 119.536 120.200 0.121 0.000 2.051 34 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 34 E C 2.111 178.754 176.600 0.072 0.000 0.991 34 E CA 1.383 57.831 56.400 0.081 0.000 0.799 34 E CB -0.142 29.595 29.700 0.060 0.000 0.748 34 E HN 0.776 nan 8.360 nan 0.000 0.449 35 E N -0.575 119.698 120.200 0.123 0.000 2.072 35 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 35 E C 2.027 178.649 176.600 0.036 0.000 0.985 35 E CA 1.015 57.488 56.400 0.121 0.000 0.801 35 E CB -0.248 29.607 29.700 0.258 0.000 0.750 35 E HN 0.320 nan 8.360 nan 0.000 0.452 36 Y N 1.606 121.914 120.300 0.013 0.000 2.081 36 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 36 Y C 2.309 178.157 175.900 -0.086 0.000 1.163 36 Y CA 2.423 60.456 58.100 -0.111 0.000 1.135 36 Y CB -0.604 37.837 38.460 -0.031 0.000 0.970 36 Y HN 0.059 nan 8.280 nan 0.000 0.498 37 Q N 0.119 119.671 119.800 -0.414 0.000 2.084 37 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 37 Q C 2.375 178.170 176.000 -0.341 0.000 0.978 37 Q CA 1.701 57.233 55.803 -0.451 0.000 0.844 37 Q CB -0.408 28.272 28.738 -0.096 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 A N 0.724 123.420 122.820 -0.207 0.000 1.902 38 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 38 A C 1.982 179.443 177.584 -0.205 0.000 1.181 38 A CA 1.341 53.283 52.037 -0.157 0.000 0.623 38 A CB -0.620 18.326 19.000 -0.090 0.000 0.818 38 A HN 0.462 nan 8.150 nan 0.000 0.443 39 I N -1.040 119.378 120.570 -0.253 0.000 2.252 39 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 39 I C 2.784 178.732 176.117 -0.282 0.000 1.102 39 I CA 1.096 62.236 61.300 -0.266 0.000 1.385 39 I CB -0.332 37.510 38.000 -0.262 0.000 1.064 39 I HN 0.310 nan 8.210 nan 0.000 0.414 40 Q N 1.268 120.820 119.800 -0.415 0.000 2.077 40 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 40 Q C 2.175 178.046 176.000 -0.215 0.000 0.989 40 Q CA 1.860 57.459 55.803 -0.341 0.000 0.853 40 Q CB -0.168 28.252 28.738 -0.531 0.000 0.907 40 Q HN 0.501 nan 8.270 nan 0.000 0.418 41 K N -0.391 119.879 120.400 -0.216 0.000 2.001 41 K HA -0.058 4.261 4.320 -0.000 0.000 0.208 41 K C 2.075 178.596 176.600 -0.132 0.000 1.048 41 K CA 1.126 57.325 56.287 -0.145 0.000 0.932 41 K CB -0.223 32.201 32.500 -0.126 0.000 0.715 41 K HN 0.157 nan 8.250 nan 0.000 0.437 42 A N 1.463 124.192 122.820 -0.152 0.000 1.940 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 42 A C 2.091 179.580 177.584 -0.159 0.000 1.176 42 A CA 1.337 53.284 52.037 -0.150 0.000 0.631 42 A CB -0.713 18.183 19.000 -0.173 0.000 0.814 42 A HN 0.186 nan 8.150 nan 0.000 0.446 43 L N -1.134 119.992 121.223 -0.162 0.000 2.191 43 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 43 L C 2.735 179.537 176.870 -0.113 0.000 1.103 43 L CA 1.015 55.773 54.840 -0.137 0.000 0.769 43 L CB -0.405 41.604 42.059 -0.083 0.000 0.908 43 L HN 0.370 nan 8.230 nan 0.000 0.438 44 R N -0.078 120.361 120.500 -0.102 0.000 2.148 44 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 44 R C 0.582 176.825 176.300 -0.096 0.000 1.103 44 R CA 0.374 56.421 56.100 -0.088 0.000 0.983 44 R CB -0.215 30.042 30.300 -0.072 0.000 0.874 44 R HN 0.500 nan 8.270 nan 0.000 0.451 45 Q N 1.478 121.217 119.800 -0.102 0.000 2.349 45 Q HA 0.004 4.344 4.340 -0.000 0.000 0.287 45 Q C -0.192 175.735 176.000 -0.121 0.000 1.044 45 Q CA 0.477 56.224 55.803 -0.094 0.000 0.918 45 Q CB 0.492 29.175 28.738 -0.092 0.000 1.242 45 Q HN 0.081 nan 8.270 nan 0.000 0.405 46 R N 1.918 122.365 120.500 -0.089 0.000 2.528 46 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 46 R C -0.108 176.159 176.300 -0.056 0.000 1.056 46 R CA -0.578 55.446 56.100 -0.126 0.000 1.117 46 R CB 0.454 30.744 30.300 -0.017 0.000 1.085 46 R HN 0.538 nan 8.270 nan 0.000 0.530 47 L N -0.231 120.953 121.223 -0.066 0.000 2.343 47 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 47 L C 0.903 177.909 176.870 0.227 0.000 1.056 47 L CA -0.954 53.881 54.840 -0.008 0.000 0.804 47 L CB 0.751 42.623 42.059 -0.312 0.000 1.203 47 L HN 0.603 nan 8.230 nan 0.000 0.440 48 G N 1.236 110.193 108.800 0.262 0.000 2.684 48 G HA2 0.264 4.224 3.960 -0.000 0.000 0.255 48 G HA3 0.264 4.224 3.960 -0.000 0.000 0.255 48 G C -1.760 173.258 174.900 0.196 0.000 1.219 48 G CA -0.916 44.309 45.100 0.207 0.000 0.901 48 G HN 0.585 nan 8.290 nan 0.000 0.548 49 P HA -0.095 nan 4.420 nan 0.000 0.219 49 P C 1.635 178.934 177.300 -0.002 0.000 1.146 49 P CA 1.197 64.309 63.100 0.020 0.000 0.808 49 P CB 0.167 31.855 31.700 -0.019 0.000 0.779 50 E N -1.328 118.849 120.200 -0.038 0.000 2.401 50 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 50 E C 1.092 177.522 176.600 -0.283 0.000 1.023 50 E CA 1.221 57.517 56.400 -0.172 0.000 0.859 50 E CB -1.026 28.528 29.700 -0.243 0.000 0.780 50 E HN 0.418 nan 8.360 nan 0.000 0.523 51 Y N 0.634 120.912 120.300 -0.038 0.000 2.479 51 Y HA 0.160 4.710 4.550 -0.000 0.000 0.283 51 Y C 1.205 177.049 175.900 -0.094 0.000 1.109 51 Y CA -0.320 57.743 58.100 -0.061 0.000 1.239 51 Y CB 0.524 38.958 38.460 -0.042 0.000 1.108 51 Y HN -0.088 nan 8.280 nan 0.000 0.548 52 I N 1.424 122.036 120.570 0.071 0.000 2.441 52 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 52 I C 0.458 176.486 176.117 -0.149 0.000 1.049 52 I CA -0.270 61.010 61.300 -0.032 0.000 1.381 52 I CB 0.336 38.346 38.000 0.016 0.000 1.409 52 I HN 0.021 nan 8.210 nan 0.000 0.523 53 S N 4.310 119.808 115.700 -0.336 0.000 2.709 53 S HA 0.913 5.383 4.470 -0.000 0.000 0.302 53 S C -0.320 174.020 174.600 -0.433 0.000 1.127 53 S CA -0.692 57.273 58.200 -0.392 0.000 0.905 53 S CB 2.254 65.180 63.200 -0.456 0.000 1.151 53 S HN 0.703 nan 8.310 nan 0.000 0.510 54 S N -0.451 115.136 115.700 -0.188 0.000 2.596 54 S HA 0.873 5.343 4.470 -0.000 0.000 0.270 54 S C -0.971 173.761 174.600 0.221 0.000 1.155 54 S CA -1.215 57.019 58.200 0.056 0.000 0.827 54 S CB 1.686 64.906 63.200 0.033 0.000 1.130 54 S HN 1.223 nan 8.310 nan 0.000 0.467 55 R N -0.247 120.406 120.500 0.255 0.000 2.831 55 R HA 0.701 5.041 4.340 -0.000 0.000 0.266 55 R C -1.282 175.082 176.300 0.107 0.000 1.051 55 R CA -1.129 55.078 56.100 0.179 0.000 0.943 55 R CB 0.808 31.212 30.300 0.173 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.467 56 M N 1.853 121.498 119.600 0.074 0.000 2.080 56 M HA 0.398 4.878 4.480 -0.000 0.000 0.350 56 M C -0.156 176.171 176.300 0.045 0.000 1.173 56 M CA -0.775 54.557 55.300 0.054 0.000 1.052 56 M CB 1.035 33.661 32.600 0.043 0.000 1.577 56 M HN 0.891 nan 8.290 nan 0.000 0.455 57 A N 2.986 125.831 122.820 0.043 0.000 2.327 57 A HA 0.574 4.894 4.320 -0.000 0.000 0.255 57 A C 1.356 178.959 177.584 0.033 0.000 1.099 57 A CA 0.185 52.243 52.037 0.036 0.000 0.801 57 A CB -0.169 18.851 19.000 0.034 0.000 1.062 57 A HN 0.980 nan 8.150 nan 0.000 0.496 58 G N 0.161 108.981 108.800 0.032 0.000 2.442 58 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 58 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 58 G C 1.167 176.082 174.900 0.027 0.000 1.141 58 G CA 1.089 46.208 45.100 0.032 0.000 0.763 58 G HN 1.326 nan 8.290 nan 0.000 0.554 59 G N 0.080 108.894 108.800 0.024 0.000 3.186 59 G HA2 0.373 4.333 3.960 -0.000 0.000 0.214 59 G HA3 0.373 4.333 3.960 -0.000 0.000 0.214 59 G C 1.202 176.114 174.900 0.019 0.000 1.222 59 G CA 0.451 45.562 45.100 0.019 0.000 0.921 59 G HN 1.328 nan 8.290 nan 0.000 0.504 60 G N -0.177 108.637 108.800 0.022 0.000 2.305 60 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 60 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 60 G C 0.120 175.033 174.900 0.022 0.000 1.036 60 G CA 0.564 45.678 45.100 0.022 0.000 0.887 60 G HN 1.074 nan 8.290 nan 0.000 0.505 61 Q N -1.142 118.673 119.800 0.026 0.000 2.347 61 Q HA 0.658 4.998 4.340 -0.000 0.000 0.271 61 Q C -0.105 175.916 176.000 0.036 0.000 1.064 61 Q CA -1.242 54.578 55.803 0.027 0.000 0.800 61 Q CB 2.090 30.842 28.738 0.024 0.000 1.304 61 Q HN 0.178 nan 8.270 nan 0.000 0.438 62 K N 1.643 122.064 120.400 0.036 0.000 2.489 62 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 62 K C -1.144 175.492 176.600 0.061 0.000 1.000 62 K CA -0.004 56.311 56.287 0.047 0.000 1.012 62 K CB 0.598 33.119 32.500 0.034 0.000 0.903 62 K HN 0.542 nan 8.250 nan 0.000 0.485 63 V N 5.021 124.990 119.914 0.092 0.000 2.525 63 V HA 0.194 4.314 4.120 -0.000 0.000 0.299 63 V C -0.419 175.787 176.094 0.186 0.000 1.034 63 V CA -1.013 61.358 62.300 0.119 0.000 0.863 63 V CB 1.495 33.384 31.823 0.110 0.000 0.999 63 V HN 0.904 nan 8.190 nan 0.000 0.423 64 C N 5.505 124.897 119.300 0.153 0.000 2.405 64 C HA 0.876 5.336 4.460 -0.000 0.000 0.365 64 C C -0.256 174.874 174.990 0.234 0.000 1.233 64 C CA -0.544 58.554 59.018 0.134 0.000 2.230 64 C CB -0.039 27.745 27.740 0.073 0.000 2.443 64 C HN 0.948 nan 8.230 nan 0.000 0.556 65 Y N -0.244 120.083 120.300 0.045 0.000 2.713 65 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 65 Y C -1.379 174.543 175.900 0.036 0.000 1.222 65 Y CA -1.535 56.587 58.100 0.036 0.000 1.061 65 Y CB 0.438 38.915 38.460 0.028 0.000 1.314 65 Y HN 0.486 nan 8.280 nan 0.000 0.453 66 I N 2.206 122.847 120.570 0.118 0.000 2.377 66 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 66 I C -0.483 175.714 176.117 0.134 0.000 0.987 66 I CA -0.857 60.454 61.300 0.018 0.000 1.185 66 I CB 1.762 39.776 38.000 0.024 0.000 1.341 66 I HN 0.610 nan 8.210 nan 0.000 0.455 67 E N 3.499 123.703 120.200 0.007 0.000 2.360 67 E HA 0.087 4.437 4.350 -0.000 0.000 0.269 67 E C 1.100 177.669 176.600 -0.051 0.000 1.022 67 E CA 0.035 56.466 56.400 0.051 0.000 0.887 67 E CB 1.163 30.834 29.700 -0.047 0.000 0.990 67 E HN 0.863 nan 8.360 nan 0.000 0.426 68 G N 3.136 111.974 108.800 0.063 0.000 2.505 68 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 68 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 68 G C 1.279 176.214 174.900 0.059 0.000 1.145 68 G CA 1.394 46.532 45.100 0.063 0.000 0.761 68 G HN 0.841 nan 8.290 nan 0.000 0.571 69 H N 0.249 119.374 119.070 0.092 0.000 2.421 69 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 69 H C 2.334 177.717 175.328 0.091 0.000 1.087 69 H CA 1.119 57.221 56.048 0.089 0.000 1.330 69 H CB -0.295 29.513 29.762 0.076 0.000 1.388 69 H HN 0.284 nan 8.280 nan 0.000 0.526 70 R N 0.733 121.005 120.500 -0.380 0.000 2.090 70 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 70 R C 2.644 178.946 176.300 0.002 0.000 1.110 70 R CA 1.074 57.103 56.100 -0.119 0.000 0.973 70 R CB -0.297 29.941 30.300 -0.103 0.000 0.869 70 R HN 0.234 nan 8.270 nan 0.000 0.440 71 V N 1.710 121.600 119.914 -0.040 0.000 2.343 71 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 71 V C 2.403 178.446 176.094 -0.084 0.000 1.051 71 V CA 1.584 63.845 62.300 -0.066 0.000 1.036 71 V CB -0.415 31.373 31.823 -0.059 0.000 0.654 71 V HN 0.211 nan 8.190 nan 0.000 0.451 72 I N 0.606 121.181 120.570 0.007 0.000 2.208 72 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 72 I C 2.307 178.491 176.117 0.112 0.000 1.097 72 I CA 1.546 62.904 61.300 0.098 0.000 1.363 72 I CB -0.445 37.697 38.000 0.237 0.000 1.051 72 I HN 0.366 nan 8.210 nan 0.000 0.413 73 N N 0.544 119.311 118.700 0.111 0.000 2.331 73 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 73 N C 1.902 177.438 175.510 0.043 0.000 1.019 73 N CA 0.989 54.109 53.050 0.117 0.000 0.881 73 N CB -0.210 38.359 38.487 0.136 0.000 0.972 73 N HN 0.325 nan 8.380 nan 0.000 0.435 74 L N 0.491 121.699 121.223 -0.025 0.000 2.056 74 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 74 L C 2.354 179.089 176.870 -0.225 0.000 1.078 74 L CA 1.089 55.857 54.840 -0.120 0.000 0.749 74 L CB -0.392 41.554 42.059 -0.187 0.000 0.901 74 L HN 0.099 nan 8.230 nan 0.000 0.433 75 A N 0.031 122.672 122.820 -0.298 0.000 1.873 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 75 A C 2.068 179.530 177.584 -0.202 0.000 1.186 75 A CA 1.760 53.489 52.037 -0.514 0.000 0.616 75 A CB -0.575 17.678 19.000 -1.245 0.000 0.823 75 A HN 0.418 nan 8.150 nan 0.000 0.442 76 N N 0.040 118.811 118.700 0.119 0.000 2.104 76 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 76 N C 1.562 177.196 175.510 0.207 0.000 1.024 76 N CA 1.458 54.742 53.050 0.391 0.000 0.853 76 N CB -0.300 38.429 38.487 0.402 0.000 1.008 76 N HN 0.461 nan 8.380 nan 0.000 0.424 77 E N 0.402 120.644 120.200 0.070 0.000 2.107 77 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 77 E C 1.877 178.425 176.600 -0.087 0.000 0.982 77 E CA 0.462 56.873 56.400 0.017 0.000 0.809 77 E CB -0.225 29.477 29.700 0.002 0.000 0.756 77 E HN 0.273 nan 8.360 nan 0.000 0.459 78 M N -0.509 118.933 119.600 -0.264 0.000 2.156 78 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 78 M C 1.133 177.125 176.300 -0.514 0.000 1.067 78 M CA 1.485 56.458 55.300 -0.544 0.000 1.131 78 M CB -0.055 31.949 32.600 -0.993 0.000 1.368 78 M HN -0.004 nan 8.290 nan 0.000 0.416 79 F N -0.319 119.640 119.950 0.015 0.000 2.724 79 F HA 0.577 5.104 4.527 -0.000 0.000 0.306 79 F C 1.153 177.055 175.800 0.169 0.000 1.100 79 F CA 0.103 58.170 58.000 0.113 0.000 1.255 79 F CB -0.345 38.752 39.000 0.161 0.000 1.072 79 F HN 0.212 nan 8.300 nan 0.000 0.589 80 G N 0.343 109.337 108.800 0.323 0.000 2.712 80 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 80 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 80 G C 0.182 175.239 174.900 0.262 0.000 1.181 80 G CA -0.414 44.816 45.100 0.218 0.000 0.762 80 G HN 0.375 nan 8.290 nan 0.000 0.641 81 Y N -0.359 120.084 120.300 0.238 0.000 2.384 81 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 81 Y C 1.784 177.735 175.900 0.084 0.000 1.152 81 Y CA 1.866 60.076 58.100 0.184 0.000 1.258 81 Y CB -0.279 38.245 38.460 0.106 0.000 0.979 81 Y HN 0.697 nan 8.280 nan 0.000 0.549 82 N N -0.591 117.727 118.700 -0.637 0.000 2.234 82 N HA 0.264 5.004 4.740 -0.000 0.000 0.227 82 N C 1.372 176.887 175.510 0.010 0.000 1.151 82 N CA 0.222 53.038 53.050 -0.390 0.000 0.865 82 N CB 0.304 38.416 38.487 -0.626 0.000 1.066 82 N HN 0.317 nan 8.380 nan 0.000 0.515 83 G N 0.127 109.024 108.800 0.161 0.000 2.921 83 G HA2 0.078 4.038 3.960 -0.000 0.000 0.213 83 G HA3 0.078 4.038 3.960 -0.000 0.000 0.213 83 G C -0.146 175.012 174.900 0.430 0.000 1.143 83 G CA -0.332 44.951 45.100 0.305 0.000 0.764 83 G HN 0.494 nan 8.290 nan 0.000 0.542 84 W N -1.239 120.212 121.300 0.251 0.000 3.062 84 W HA 0.805 5.465 4.660 -0.000 0.000 0.336 84 W C -1.123 175.506 176.519 0.184 0.000 1.224 84 W CA -1.604 55.844 57.345 0.172 0.000 1.159 84 W CB 1.068 30.514 29.460 -0.023 0.000 1.454 84 W HN 0.208 nan 8.180 nan 0.000 0.569 85 A N 2.073 124.969 122.820 0.125 0.000 2.602 85 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 85 A C -1.488 176.211 177.584 0.191 0.000 1.114 85 A CA -0.653 51.245 52.037 -0.231 0.000 0.683 85 A CB 2.004 20.718 19.000 -0.476 0.000 1.281 85 A HN 1.295 nan 8.150 nan 0.000 0.416 86 H N -0.724 118.312 119.070 -0.056 0.000 3.046 86 H HA 0.815 5.371 4.556 -0.000 0.000 0.363 86 H C -1.242 174.107 175.328 0.036 0.000 1.203 86 H CA -0.049 56.064 56.048 0.109 0.000 1.169 86 H CB 1.341 31.256 29.762 0.254 0.000 1.851 86 H HN 1.206 nan 8.280 nan 0.000 0.546 87 S N 2.042 117.768 115.700 0.043 0.000 2.595 87 S HA 0.612 5.082 4.470 -0.000 0.000 0.281 87 S C -0.587 174.059 174.600 0.077 0.000 1.117 87 S CA -1.005 57.167 58.200 -0.047 0.000 0.873 87 S CB 1.678 64.856 63.200 -0.036 0.000 1.108 87 S HN 0.544 nan 8.310 nan 0.000 0.477 88 I N 2.816 123.416 120.570 0.051 0.000 2.287 88 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 88 I C 1.646 177.819 176.117 0.093 0.000 1.069 88 I CA -0.461 60.899 61.300 0.101 0.000 1.237 88 I CB 1.241 39.286 38.000 0.075 0.000 1.418 88 I HN 1.018 nan 8.210 nan 0.000 0.481 89 T N 2.012 116.643 114.554 0.129 0.000 2.867 89 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 89 T C 0.682 175.436 174.700 0.091 0.000 1.057 89 T CA 0.851 63.006 62.100 0.092 0.000 1.136 89 T CB 0.097 69.020 68.868 0.092 0.000 0.874 89 T HN 0.629 nan 8.240 nan 0.000 0.466 90 Q N -0.365 119.539 119.800 0.173 0.000 2.574 90 Q HA 0.289 4.629 4.340 -0.000 0.000 0.265 90 Q C -2.318 173.830 176.000 0.247 0.000 0.975 90 Q CA -0.616 55.288 55.803 0.169 0.000 0.923 90 Q CB 1.819 30.621 28.738 0.106 0.000 1.518 90 Q HN 0.424 nan 8.270 nan 0.000 0.401 91 Q N 2.845 122.732 119.800 0.145 0.000 2.321 91 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 91 Q C -1.754 174.296 176.000 0.083 0.000 1.032 91 Q CA -0.509 55.356 55.803 0.103 0.000 0.784 91 Q CB 1.621 30.379 28.738 0.033 0.000 1.264 91 Q HN 0.595 nan 8.270 nan 0.000 0.448 92 N N 3.319 122.071 118.700 0.086 0.000 2.346 92 N HA 0.276 5.016 4.740 -0.000 0.000 0.289 92 N C -1.483 174.027 175.510 0.001 0.000 1.027 92 N CA -0.271 52.820 53.050 0.069 0.000 0.864 92 N CB 2.064 40.638 38.487 0.144 0.000 1.370 92 N HN 0.390 nan 8.380 nan 0.000 0.481 93 V N 3.911 123.811 119.914 -0.022 0.000 2.405 93 V HA 0.058 4.178 4.120 -0.000 0.000 0.264 93 V C 0.919 177.003 176.094 -0.017 0.000 1.048 93 V CA -0.123 62.131 62.300 -0.077 0.000 0.966 93 V CB 1.013 32.789 31.823 -0.077 0.000 1.015 93 V HN 0.648 nan 8.190 nan 0.000 0.477 94 D N 4.184 124.568 120.400 -0.026 0.000 2.149 94 D HA 0.056 4.696 4.640 -0.000 0.000 0.201 94 D C 0.141 176.618 176.300 0.296 0.000 0.972 94 D CA 1.612 55.713 54.000 0.167 0.000 0.835 94 D CB 0.184 41.189 40.800 0.342 0.000 0.966 94 D HN 0.602 nan 8.370 nan 0.000 0.476 95 F N -3.236 116.765 119.950 0.086 0.000 2.769 95 F HA 0.451 4.978 4.527 -0.000 0.000 0.313 95 F C -1.824 174.033 175.800 0.095 0.000 1.146 95 F CA -1.344 56.711 58.000 0.091 0.000 0.934 95 F CB 1.050 40.114 39.000 0.108 0.000 1.283 95 F HN -0.381 nan 8.300 nan 0.000 0.443 96 V N 2.406 122.485 119.914 0.274 0.000 2.439 96 V HA 0.387 4.507 4.120 -0.000 0.000 0.277 96 V C -1.428 174.903 176.094 0.395 0.000 1.008 96 V CA -0.425 62.009 62.300 0.223 0.000 0.846 96 V CB 1.184 33.059 31.823 0.087 0.000 1.031 96 V HN 0.748 nan 8.190 nan 0.000 0.441 97 D N 3.503 124.228 120.400 0.542 0.000 2.185 97 D HA 0.562 5.202 4.640 -0.000 0.000 0.247 97 D C -0.531 176.037 176.300 0.448 0.000 1.027 97 D CA -0.311 53.955 54.000 0.442 0.000 0.861 97 D CB 2.885 43.905 40.800 0.367 0.000 1.202 97 D HN 0.403 nan 8.370 nan 0.000 0.453 98 L N 2.083 123.448 121.223 0.237 0.000 2.318 98 L HA 0.375 4.715 4.340 -0.000 0.000 0.277 98 L C -0.175 176.704 176.870 0.015 0.000 1.008 98 L CA 0.012 54.831 54.840 -0.037 0.000 0.846 98 L CB 0.402 42.371 42.059 -0.148 0.000 1.220 98 L HN 0.279 nan 8.230 nan 0.000 0.423 99 N N 3.320 122.070 118.700 0.084 0.000 2.187 99 N HA 0.235 4.975 4.740 -0.000 0.000 0.212 99 N C -0.361 175.150 175.510 0.002 0.000 1.152 99 N CA -0.041 53.015 53.050 0.010 0.000 0.872 99 N CB 0.376 38.787 38.487 -0.126 0.000 1.025 99 N HN 0.721 nan 8.380 nan 0.000 0.514 100 N N -1.259 117.439 118.700 -0.004 0.000 2.451 100 N HA 0.022 4.762 4.740 -0.000 0.000 0.233 100 N C 0.477 175.944 175.510 -0.072 0.000 1.718 100 N CA -0.177 52.863 53.050 -0.016 0.000 1.506 100 N CB 0.042 38.547 38.487 0.029 0.000 1.111 100 N HN -0.030 nan 8.380 nan 0.000 1.023 101 G N 0.347 109.097 108.800 -0.083 0.000 3.596 101 G HA2 0.329 4.289 3.960 -0.000 0.000 0.274 101 G HA3 0.329 4.289 3.960 -0.000 0.000 0.274 101 G C -0.275 174.488 174.900 -0.229 0.000 1.007 101 G CA -0.059 44.958 45.100 -0.140 0.000 0.825 101 G HN 0.094 nan 8.290 nan 0.000 0.508 102 K N 0.144 120.415 120.400 -0.215 0.000 2.267 102 K HA 0.632 4.952 4.320 -0.000 0.000 0.246 102 K C -1.364 174.999 176.600 -0.395 0.000 0.954 102 K CA -0.749 55.392 56.287 -0.245 0.000 0.824 102 K CB 2.086 34.527 32.500 -0.098 0.000 1.167 102 K HN 0.019 nan 8.250 nan 0.000 0.431 103 F N 1.215 121.043 119.950 -0.205 0.000 2.422 103 F HA 0.365 4.892 4.527 -0.000 0.000 0.333 103 F C -0.416 175.055 175.800 -0.548 0.000 1.095 103 F CA -0.563 57.331 58.000 -0.178 0.000 1.038 103 F CB 0.914 39.862 39.000 -0.086 0.000 1.156 103 F HN 0.324 nan 8.300 nan 0.000 0.483 104 Y N 1.619 122.117 120.300 0.330 0.000 2.326 104 Y HA 0.631 5.181 4.550 -0.000 0.000 0.331 104 Y C -0.730 175.345 175.900 0.292 0.000 0.962 104 Y CA -1.107 57.180 58.100 0.313 0.000 1.167 104 Y CB 1.719 40.383 38.460 0.340 0.000 1.148 104 Y HN 0.194 nan 8.280 nan 0.000 0.463 105 V N 2.377 122.348 119.914 0.095 0.000 2.638 105 V HA 0.849 4.969 4.120 -0.000 0.000 0.306 105 V C -0.061 175.727 176.094 -0.510 0.000 1.052 105 V CA -0.899 61.215 62.300 -0.309 0.000 0.885 105 V CB 2.103 33.804 31.823 -0.203 0.000 0.999 105 V HN 0.891 nan 8.190 nan 0.000 0.424 106 G N 2.792 110.933 108.800 -1.099 0.000 2.544 106 G HA2 0.683 4.643 3.960 -0.000 0.000 0.313 106 G HA3 0.683 4.643 3.960 -0.000 0.000 0.313 106 G C -1.433 173.091 174.900 -0.628 0.000 1.316 106 G CA -0.499 44.216 45.100 -0.641 0.000 0.944 106 G HN 0.562 nan 8.290 nan 0.000 0.489 107 V N 1.194 120.598 119.914 -0.849 0.000 2.789 107 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 107 V C 0.079 175.609 176.094 -0.940 0.000 1.073 107 V CA -0.843 61.060 62.300 -0.662 0.000 0.921 107 V CB 1.826 33.406 31.823 -0.406 0.000 1.009 107 V HN 1.185 nan 8.190 nan 0.000 0.426 108 C N 2.076 121.106 119.300 -0.450 0.000 2.561 108 C HA 1.030 5.489 4.460 -0.000 0.000 0.319 108 C C -0.021 174.842 174.990 -0.212 0.000 1.198 108 C CA -0.660 58.181 59.018 -0.295 0.000 1.665 108 C CB 0.697 28.428 27.740 -0.016 0.000 2.258 108 C HN 1.319 nan 8.230 nan 0.000 0.493 109 A N 1.767 124.415 122.820 -0.286 0.000 2.393 109 A HA 0.850 5.170 4.320 -0.000 0.000 0.306 109 A C -1.333 176.033 177.584 -0.364 0.000 1.050 109 A CA -0.350 51.581 52.037 -0.176 0.000 0.724 109 A CB 0.747 19.701 19.000 -0.078 0.000 1.248 109 A HN 0.803 nan 8.150 nan 0.000 0.424 110 F N 1.925 121.910 119.950 0.058 0.000 2.361 110 F HA 0.493 5.020 4.527 -0.000 0.000 0.364 110 F C 0.065 175.918 175.800 0.088 0.000 1.117 110 F CA -0.501 57.543 58.000 0.073 0.000 1.071 110 F CB 1.895 40.933 39.000 0.063 0.000 1.188 110 F HN 0.253 nan 8.300 nan 0.000 0.464 111 V N 4.433 124.462 119.914 0.192 0.000 2.398 111 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 111 V C -0.117 176.117 176.094 0.233 0.000 1.026 111 V CA -0.949 61.478 62.300 0.211 0.000 0.868 111 V CB 1.729 33.667 31.823 0.193 0.000 0.982 111 V HN 0.632 nan 8.190 nan 0.000 0.443 112 R N 3.044 123.688 120.500 0.240 0.000 2.343 112 R HA 0.694 5.034 4.340 -0.000 0.000 0.320 112 R C -1.149 175.334 176.300 0.306 0.000 0.956 112 R CA -0.330 55.916 56.100 0.243 0.000 0.836 112 R CB 1.821 32.219 30.300 0.163 0.000 1.151 112 R HN 0.603 nan 8.270 nan 0.000 0.450 113 V N 3.987 124.120 119.914 0.364 0.000 2.630 113 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 113 V C -1.037 175.337 176.094 0.467 0.000 1.046 113 V CA -0.356 62.223 62.300 0.465 0.000 0.934 113 V CB 1.839 33.983 31.823 0.534 0.000 1.003 113 V HN 0.883 nan 8.190 nan 0.000 0.451 114 Q N 3.724 123.803 119.800 0.465 0.000 2.389 114 Q HA 0.545 4.885 4.340 -0.000 0.000 0.277 114 Q C -2.045 174.192 176.000 0.395 0.000 1.082 114 Q CA -0.847 55.214 55.803 0.430 0.000 0.810 114 Q CB 2.206 31.183 28.738 0.399 0.000 1.374 114 Q HN 0.715 nan 8.270 nan 0.000 0.422 115 L N 2.561 123.883 121.223 0.166 0.000 2.387 115 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 115 L C 1.184 177.793 176.870 -0.435 0.000 1.059 115 L CA 0.125 54.924 54.840 -0.069 0.000 0.801 115 L CB 1.178 43.171 42.059 -0.109 0.000 1.223 115 L HN 0.769 nan 8.230 nan 0.000 0.456 116 K N -0.831 119.170 120.400 -0.665 0.000 2.442 116 K HA -0.182 4.138 4.320 -0.000 0.000 0.199 116 K C 0.766 176.933 176.600 -0.723 0.000 1.044 116 K CA 1.405 56.996 56.287 -1.160 0.000 0.941 116 K CB -0.034 32.107 32.500 -0.599 0.000 0.759 116 K HN 0.490 nan 8.250 nan 0.000 0.472 117 D N 0.418 120.543 120.400 -0.459 0.000 2.144 117 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 117 D C 1.435 177.646 176.300 -0.148 0.000 0.978 117 D CA 2.105 55.965 54.000 -0.233 0.000 0.833 117 D CB 0.056 40.888 40.800 0.054 0.000 0.961 117 D HN 0.500 nan 8.370 nan 0.000 0.470 118 G N -0.782 107.936 108.800 -0.136 0.000 2.238 118 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 118 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 118 G C 0.383 175.379 174.900 0.160 0.000 0.996 118 G CA 0.512 45.609 45.100 -0.005 0.000 0.632 118 G HN 0.634 nan 8.290 nan 0.000 0.503 119 S N 0.362 116.124 115.700 0.104 0.000 2.579 119 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 119 S C -0.171 174.502 174.600 0.122 0.000 1.345 119 S CA 0.651 58.878 58.200 0.044 0.000 1.031 119 S CB 1.078 64.304 63.200 0.044 0.000 0.892 119 S HN 1.888 nan 8.310 nan 0.000 0.529 120 Y N -2.256 117.957 120.300 -0.145 0.000 2.713 120 Y HA 0.733 5.283 4.550 -0.000 0.000 0.335 120 Y C -1.211 174.374 175.900 -0.526 0.000 1.222 120 Y CA -1.409 56.607 58.100 -0.140 0.000 1.061 120 Y CB 0.773 39.229 38.460 -0.008 0.000 1.314 120 Y HN 0.833 nan 8.280 nan 0.000 0.453 121 H N -0.095 119.063 119.070 0.147 0.000 2.954 121 H HA 0.500 5.056 4.556 -0.000 0.000 0.361 121 H C -1.666 173.755 175.328 0.154 0.000 1.122 121 H CA -0.952 55.102 56.048 0.009 0.000 1.217 121 H CB 2.553 32.146 29.762 -0.282 0.000 1.776 121 H HN 0.782 nan 8.280 nan 0.000 0.533 122 E N 2.366 122.733 120.200 0.280 0.000 2.266 122 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 122 E C -1.456 175.259 176.600 0.191 0.000 0.879 122 E CA -0.709 55.835 56.400 0.239 0.000 0.762 122 E CB 2.064 31.909 29.700 0.242 0.000 1.199 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 D N 1.475 121.978 120.400 0.172 0.000 2.643 123 D HA 0.340 4.980 4.640 -0.000 0.000 0.283 123 D C -1.243 175.085 176.300 0.046 0.000 1.242 123 D CA -0.393 53.675 54.000 0.114 0.000 0.863 123 D CB 2.258 43.092 40.800 0.056 0.000 1.382 123 D HN 0.255 nan 8.370 nan 0.000 0.444 124 V N -0.476 119.403 119.914 -0.058 0.000 2.612 124 V HA 0.947 5.067 4.120 -0.000 0.000 0.301 124 V C 0.748 176.747 176.094 -0.158 0.000 1.046 124 V CA -0.637 61.475 62.300 -0.313 0.000 0.946 124 V CB 1.339 32.951 31.823 -0.351 0.000 1.003 124 V HN 0.579 nan 8.190 nan 0.000 0.459 125 G N 0.876 109.567 108.800 -0.181 0.000 2.533 125 G HA2 0.656 4.616 3.960 -0.000 0.000 0.304 125 G HA3 0.656 4.616 3.960 -0.000 0.000 0.304 125 G C -2.233 172.659 174.900 -0.014 0.000 1.263 125 G CA -0.625 44.440 45.100 -0.060 0.000 0.964 125 G HN 0.605 nan 8.290 nan 0.000 0.479 126 Y N -0.646 119.595 120.300 -0.099 0.000 2.545 126 Y HA 0.665 5.215 4.550 -0.000 0.000 0.348 126 Y C 0.257 176.117 175.900 -0.067 0.000 1.002 126 Y CA -0.531 57.519 58.100 -0.083 0.000 1.039 126 Y CB 2.705 41.133 38.460 -0.054 0.000 1.271 126 Y HN 0.811 nan 8.280 nan 0.000 0.467 127 G N 2.471 111.021 108.800 -0.418 0.000 2.643 127 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 127 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 127 G C -2.196 172.585 174.900 -0.198 0.000 1.387 127 G CA -0.650 44.316 45.100 -0.223 0.000 0.982 127 G HN 0.535 nan 8.290 nan 0.000 0.501 128 V N 0.551 120.441 119.914 -0.040 0.000 2.823 128 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 128 V C -0.175 175.910 176.094 -0.014 0.000 1.072 128 V CA -0.889 61.420 62.300 0.015 0.000 0.937 128 V CB 2.134 34.038 31.823 0.135 0.000 1.013 128 V HN 0.801 nan 8.190 nan 0.000 0.430 129 S N 2.736 118.426 115.700 -0.016 0.000 2.750 129 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 129 S C -1.177 173.399 174.600 -0.041 0.000 1.165 129 S CA -0.540 57.639 58.200 -0.036 0.000 1.047 129 S CB 0.912 64.070 63.200 -0.070 0.000 1.056 129 S HN 0.821 nan 8.310 nan 0.000 0.481 130 E N 2.100 122.269 120.200 -0.051 0.000 2.224 130 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 130 E C 0.626 177.074 176.600 -0.254 0.000 0.878 130 E CA -0.470 55.824 56.400 -0.176 0.000 0.759 130 E CB 1.653 31.441 29.700 0.146 0.000 1.164 130 E HN 0.934 nan 8.360 nan 0.000 0.414 131 G N 2.631 111.090 108.800 -0.568 0.000 2.254 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.225 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.225 131 G C 0.296 175.110 174.900 -0.143 0.000 1.003 131 G CA -0.422 44.514 45.100 -0.274 0.000 0.622 131 G HN 0.388 nan 8.290 nan 0.000 0.507 132 L N 0.291 121.456 121.223 -0.098 0.000 2.476 132 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 132 L C 1.724 178.640 176.870 0.076 0.000 1.224 132 L CA 0.067 54.905 54.840 -0.003 0.000 0.821 132 L CB 0.387 42.451 42.059 0.009 0.000 1.101 132 L HN 0.047 nan 8.230 nan 0.000 0.488 133 K N -0.161 120.299 120.400 0.100 0.000 2.353 133 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 133 K C 0.399 177.184 176.600 0.307 0.000 1.031 133 K CA 0.040 56.420 56.287 0.156 0.000 1.079 133 K CB 0.702 33.245 32.500 0.070 0.000 0.857 133 K HN 0.451 nan 8.250 nan 0.000 0.535 134 S N 1.553 117.367 115.700 0.189 0.000 2.452 134 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 134 S C 0.875 175.417 174.600 -0.097 0.000 1.171 134 S CA -0.430 57.817 58.200 0.078 0.000 1.064 134 S CB 1.233 64.439 63.200 0.010 0.000 0.967 134 S HN 0.146 nan 8.310 nan 0.000 0.484 135 K N 4.227 124.374 120.400 -0.422 0.000 2.002 135 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 135 K C 2.136 178.486 176.600 -0.415 0.000 1.048 135 K CA 1.453 57.177 56.287 -0.938 0.000 0.930 135 K CB -0.492 31.421 32.500 -0.979 0.000 0.714 135 K HN 0.752 nan 8.250 nan 0.000 0.438 136 A N 1.659 124.328 122.820 -0.252 0.000 1.859 136 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 136 A C 2.062 179.569 177.584 -0.128 0.000 1.198 136 A CA 1.501 53.443 52.037 -0.157 0.000 0.629 136 A CB -0.816 18.123 19.000 -0.101 0.000 0.830 136 A HN 0.313 nan 8.150 nan 0.000 0.446 137 L N -0.046 121.116 121.223 -0.101 0.000 2.127 137 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 137 L C 2.694 179.512 176.870 -0.086 0.000 1.089 137 L CA 2.060 56.856 54.840 -0.073 0.000 0.757 137 L CB -1.509 40.524 42.059 -0.043 0.000 0.899 137 L HN 0.392 nan 8.230 nan 0.000 0.434 138 S N -0.387 115.242 115.700 -0.118 0.000 2.357 138 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 138 S C 1.880 176.399 174.600 -0.137 0.000 1.031 138 S CA 0.496 58.626 58.200 -0.117 0.000 0.982 138 S CB -0.038 63.088 63.200 -0.123 0.000 0.853 138 S HN 0.188 nan 8.310 nan 0.000 0.458 139 L N 2.113 123.236 121.223 -0.167 0.000 2.046 139 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 139 L C 2.438 179.236 176.870 -0.121 0.000 1.077 139 L CA 1.714 56.462 54.840 -0.155 0.000 0.747 139 L CB -1.223 40.741 42.059 -0.159 0.000 0.896 139 L HN 0.437 nan 8.230 nan 0.000 0.432 140 E N -0.290 119.849 120.200 -0.102 0.000 2.077 140 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 140 E C 2.255 178.812 176.600 -0.071 0.000 0.989 140 E CA 1.443 57.797 56.400 -0.076 0.000 0.800 140 E CB -0.024 29.639 29.700 -0.062 0.000 0.746 140 E HN 0.419 nan 8.360 nan 0.000 0.452 141 K N 0.105 120.461 120.400 -0.073 0.000 2.025 141 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 141 K C 2.091 178.642 176.600 -0.081 0.000 1.049 141 K CA 1.186 57.435 56.287 -0.064 0.000 0.933 141 K CB -0.208 32.258 32.500 -0.057 0.000 0.714 141 K HN 0.171 nan 8.250 nan 0.000 0.438 142 A N 1.598 124.351 122.820 -0.111 0.000 1.898 142 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 142 A C 2.083 179.569 177.584 -0.162 0.000 1.181 142 A CA 1.270 53.215 52.037 -0.153 0.000 0.620 142 A CB -0.408 18.470 19.000 -0.203 0.000 0.819 142 A HN 0.340 nan 8.150 nan 0.000 0.442 143 R N -0.088 120.331 120.500 -0.135 0.000 2.075 143 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 143 R C 2.168 178.420 176.300 -0.080 0.000 1.126 143 R CA 1.539 57.571 56.100 -0.115 0.000 0.963 143 R CB -0.325 29.922 30.300 -0.089 0.000 0.858 143 R HN 0.484 nan 8.270 nan 0.000 0.435 144 K N 0.954 121.319 120.400 -0.059 0.000 2.057 144 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 144 K C 1.991 178.574 176.600 -0.028 0.000 1.049 144 K CA 1.419 57.688 56.287 -0.029 0.000 0.931 144 K CB -0.017 32.473 32.500 -0.017 0.000 0.714 144 K HN 0.286 nan 8.250 nan 0.000 0.440 145 E N 0.584 120.755 120.200 -0.049 0.000 2.150 145 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 145 E C 2.018 178.584 176.600 -0.056 0.000 0.985 145 E CA 0.760 57.133 56.400 -0.045 0.000 0.814 145 E CB -0.049 29.618 29.700 -0.055 0.000 0.752 145 E HN 0.315 nan 8.360 nan 0.000 0.466 146 A N 0.973 123.734 122.820 -0.099 0.000 1.902 146 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 146 A C 2.485 180.030 177.584 -0.064 0.000 1.181 146 A CA 1.148 53.111 52.037 -0.123 0.000 0.623 146 A CB -0.611 18.263 19.000 -0.210 0.000 0.818 146 A HN 0.112 nan 8.150 nan 0.000 0.443 147 V N -0.418 119.478 119.914 -0.031 0.000 2.307 147 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 147 V C 2.744 178.862 176.094 0.040 0.000 1.045 147 V CA 2.468 64.782 62.300 0.023 0.000 1.024 147 V CB -1.242 30.613 31.823 0.054 0.000 0.651 147 V HN 0.596 nan 8.190 nan 0.000 0.449 148 T N -0.539 114.034 114.554 0.031 0.000 2.746 148 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 148 T C 1.725 176.437 174.700 0.021 0.000 1.039 148 T CA 1.809 63.931 62.100 0.036 0.000 1.142 148 T CB -0.372 68.521 68.868 0.043 0.000 0.866 148 T HN 0.552 nan 8.240 nan 0.000 0.444 149 D N 0.678 121.081 120.400 0.005 0.000 2.144 149 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 149 D C 2.277 178.579 176.300 0.005 0.000 0.984 149 D CA 1.305 55.307 54.000 0.003 0.000 0.834 149 D CB -0.567 40.230 40.800 -0.004 0.000 0.955 149 D HN 0.389 nan 8.370 nan 0.000 0.465 150 G N 0.178 108.977 108.800 -0.001 0.000 2.394 150 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 150 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 150 G C 1.518 176.442 174.900 0.041 0.000 1.165 150 G CA 0.776 45.879 45.100 0.005 0.000 0.784 150 G HN 0.352 nan 8.290 nan 0.000 0.535 151 L N 0.649 121.897 121.223 0.042 0.000 2.046 151 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 151 L C 2.636 179.519 176.870 0.022 0.000 1.077 151 L CA 1.955 56.810 54.840 0.026 0.000 0.747 151 L CB -0.484 41.532 42.059 -0.072 0.000 0.896 151 L HN 0.115 nan 8.230 nan 0.000 0.432 152 K N -0.708 119.699 120.400 0.013 0.000 2.026 152 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 152 K C 2.201 178.808 176.600 0.010 0.000 1.048 152 K CA 1.724 58.016 56.287 0.008 0.000 0.929 152 K CB -0.187 32.324 32.500 0.017 0.000 0.713 152 K HN 0.356 nan 8.250 nan 0.000 0.439 153 R N 0.460 120.967 120.500 0.013 0.000 2.081 153 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 153 R C 2.443 178.745 176.300 0.003 0.000 1.131 153 R CA 1.255 57.357 56.100 0.002 0.000 0.960 153 R CB -0.442 29.860 30.300 0.002 0.000 0.856 153 R HN 0.186 nan 8.270 nan 0.000 0.436 154 A N 1.349 124.193 122.820 0.041 0.000 1.883 154 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 154 A C 2.041 179.660 177.584 0.058 0.000 1.186 154 A CA 1.247 53.327 52.037 0.071 0.000 0.624 154 A CB -0.463 18.628 19.000 0.153 0.000 0.822 154 A HN 0.105 nan 8.150 nan 0.000 0.444 155 L N -0.049 121.238 121.223 0.107 0.000 2.083 155 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 155 L C 2.517 179.456 176.870 0.115 0.000 1.083 155 L CA 1.597 56.555 54.840 0.196 0.000 0.752 155 L CB -1.203 40.906 42.059 0.083 0.000 0.899 155 L HN 0.411 nan 8.230 nan 0.000 0.433 156 R N -1.042 119.455 120.500 -0.005 0.000 2.154 156 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 156 R C 2.162 178.385 176.300 -0.129 0.000 1.155 156 R CA 1.459 57.524 56.100 -0.059 0.000 0.979 156 R CB -0.525 29.730 30.300 -0.076 0.000 0.869 156 R HN 0.333 nan 8.270 nan 0.000 0.452 157 S N 0.479 116.013 115.700 -0.277 0.000 2.440 157 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 157 S C 1.398 175.673 174.600 -0.541 0.000 1.010 157 S CA 1.092 58.940 58.200 -0.587 0.000 0.972 157 S CB -0.194 62.302 63.200 -1.173 0.000 0.774 157 S HN 0.276 nan 8.310 nan 0.000 0.501 158 F N 1.384 121.269 119.950 -0.109 0.000 2.558 158 F HA 0.285 4.812 4.527 -0.000 0.000 0.298 158 F C 1.583 177.370 175.800 -0.021 0.000 1.119 158 F CA 0.434 58.449 58.000 0.025 0.000 1.451 158 F CB 0.146 39.265 39.000 0.197 0.000 1.091 158 F HN 0.338 nan 8.300 nan 0.000 0.563 159 G N -0.712 108.125 108.800 0.062 0.000 2.368 159 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.302 159 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.302 159 G C -0.173 174.679 174.900 -0.080 0.000 1.329 159 G CA -0.596 44.494 45.100 -0.017 0.000 0.935 159 G HN -0.160 nan 8.290 nan 0.000 0.590 160 N N 0.004 118.634 118.700 -0.117 0.000 2.069 160 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 160 N C 2.694 178.082 175.510 -0.204 0.000 1.031 160 N CA 2.054 54.997 53.050 -0.179 0.000 0.852 160 N CB -0.557 37.818 38.487 -0.188 0.000 1.018 160 N HN 0.939 nan 8.380 nan 0.000 0.423 161 A N 0.787 123.494 122.820 -0.189 0.000 2.084 161 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 161 A C 1.726 179.156 177.584 -0.256 0.000 1.161 161 A CA 1.003 52.898 52.037 -0.237 0.000 0.653 161 A CB -0.239 18.626 19.000 -0.224 0.000 0.802 161 A HN 0.182 nan 8.150 nan 0.000 0.457 162 L N -1.896 119.220 121.223 -0.177 0.000 2.700 162 L HA 0.270 4.610 4.340 -0.000 0.000 0.234 162 L C 1.453 178.248 176.870 -0.126 0.000 1.156 162 L CA 1.288 56.041 54.840 -0.145 0.000 0.946 162 L CB -0.554 41.486 42.059 -0.032 0.000 1.216 162 L HN 0.624 nan 8.230 nan 0.000 0.493 163 G N -0.028 108.675 108.800 -0.161 0.000 2.260 163 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.179 163 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.179 163 G C 0.979 175.794 174.900 -0.142 0.000 1.002 163 G CA 0.248 45.265 45.100 -0.140 0.000 0.677 163 G HN 0.360 nan 8.290 nan 0.000 0.486 164 N N 0.497 119.107 118.700 -0.149 0.000 2.453 164 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 164 N C 2.437 177.834 175.510 -0.189 0.000 1.041 164 N CA 1.820 54.784 53.050 -0.144 0.000 0.900 164 N CB -0.267 38.143 38.487 -0.128 0.000 0.961 164 N HN 0.798 nan 8.380 nan 0.000 0.443 165 C N -0.622 118.494 119.300 -0.307 0.000 2.475 165 C HA 0.147 4.607 4.460 -0.000 0.000 0.279 165 C C 2.465 177.223 174.990 -0.387 0.000 1.322 165 C CA -0.552 58.170 59.018 -0.493 0.000 1.734 165 C CB -1.395 25.757 27.740 -0.979 0.000 2.005 165 C HN 0.337 nan 8.230 nan 0.000 0.495 166 I N 2.668 123.083 120.570 -0.258 0.000 2.354 166 I HA -0.163 4.007 4.170 -0.000 0.000 0.258 166 I C 1.826 177.988 176.117 0.076 0.000 1.111 166 I CA 1.894 63.191 61.300 -0.005 0.000 1.390 166 I CB -0.399 37.606 38.000 0.007 0.000 1.072 166 I HN 0.555 nan 8.210 nan 0.000 0.441 167 L N -1.668 119.569 121.223 0.023 0.000 2.857 167 L HA 0.373 4.713 4.340 -0.000 0.000 0.249 167 L C 0.287 177.186 176.870 0.047 0.000 1.172 167 L CA -0.019 54.847 54.840 0.044 0.000 0.980 167 L CB -1.256 40.814 42.059 0.018 0.000 1.299 167 L HN -0.024 nan 8.230 nan 0.000 0.535 168 D N 1.807 122.244 120.400 0.062 0.000 2.374 168 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 168 D C 1.052 177.427 176.300 0.125 0.000 1.229 168 D CA 0.147 54.190 54.000 0.072 0.000 0.895 168 D CB 1.181 42.009 40.800 0.047 0.000 1.046 168 D HN 0.150 nan 8.370 nan 0.000 0.498 169 K N 2.160 122.605 120.400 0.075 0.000 2.160 169 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 169 K C 0.989 177.622 176.600 0.056 0.000 1.047 169 K CA 1.272 57.595 56.287 0.060 0.000 0.930 169 K CB 0.230 32.751 32.500 0.035 0.000 0.720 169 K HN 0.471 nan 8.250 nan 0.000 0.450 170 D N -0.251 120.189 120.400 0.066 0.000 2.183 170 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 170 D C 1.743 178.085 176.300 0.069 0.000 0.969 170 D CA 0.942 54.973 54.000 0.053 0.000 0.842 170 D CB -0.133 40.697 40.800 0.048 0.000 0.957 170 D HN 0.255 nan 8.370 nan 0.000 0.484 171 Y N 1.784 122.078 120.300 -0.010 0.000 2.184 171 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 171 Y C 2.210 178.105 175.900 -0.009 0.000 1.129 171 Y CA 1.129 59.222 58.100 -0.012 0.000 1.144 171 Y CB -0.504 37.946 38.460 -0.016 0.000 0.995 171 Y HN -0.160 nan 8.280 nan 0.000 0.513 172 L N 0.120 121.300 121.223 -0.070 0.000 2.012 172 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 172 L C 2.773 179.545 176.870 -0.162 0.000 1.073 172 L CA 1.932 56.675 54.840 -0.162 0.000 0.748 172 L CB -0.637 41.424 42.059 0.002 0.000 0.891 172 L HN 0.183 nan 8.230 nan 0.000 0.431 173 R N 0.151 120.601 120.500 -0.083 0.000 2.097 173 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 173 R C 2.557 178.801 176.300 -0.092 0.000 1.135 173 R CA 2.026 58.088 56.100 -0.065 0.000 0.934 173 R CB -0.348 29.935 30.300 -0.029 0.000 0.846 173 R HN 0.363 nan 8.270 nan 0.000 0.431 174 S N -0.245 115.392 115.700 -0.106 0.000 2.547 174 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 174 S C 1.837 176.343 174.600 -0.158 0.000 0.980 174 S CA 0.523 58.661 58.200 -0.104 0.000 0.941 174 S CB -0.116 63.042 63.200 -0.069 0.000 0.763 174 S HN 0.396 nan 8.310 nan 0.000 0.532 175 L N 1.002 122.075 121.223 -0.250 0.000 2.162 175 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 175 L C 2.516 179.294 176.870 -0.153 0.000 1.086 175 L CA 0.758 55.438 54.840 -0.268 0.000 0.778 175 L CB -0.494 41.316 42.059 -0.416 0.000 0.928 175 L HN 0.381 nan 8.230 nan 0.000 0.446 176 N N 0.660 119.284 118.700 -0.126 0.000 2.223 176 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 176 N C 0.838 176.312 175.510 -0.061 0.000 1.016 176 N CA 1.014 54.017 53.050 -0.079 0.000 0.863 176 N CB 0.029 38.479 38.487 -0.062 0.000 0.983 176 N HN 0.301 nan 8.380 nan 0.000 0.429 177 K N 0.838 121.201 120.400 -0.063 0.000 3.025 177 K HA 0.161 4.481 4.320 -0.000 0.000 0.260 177 K C -0.198 176.376 176.600 -0.043 0.000 1.023 177 K CA 0.202 56.461 56.287 -0.046 0.000 1.194 177 K CB 0.045 32.520 32.500 -0.042 0.000 1.094 177 K HN 0.125 nan 8.250 nan 0.000 0.460 178 L N -0.386 120.809 121.223 -0.047 0.000 2.350 178 L HA 0.374 4.714 4.340 -0.000 0.000 0.260 178 L C -1.757 175.093 176.870 -0.034 0.000 1.015 178 L CA -2.360 52.456 54.840 -0.040 0.000 0.821 178 L CB 1.501 43.532 42.059 -0.047 0.000 1.370 178 L HN -0.050 nan 8.230 nan 0.000 0.416 179 P HA -0.054 nan 4.420 nan 0.000 0.222 179 P C 0.402 177.687 177.300 -0.025 0.000 1.242 179 P CA 0.583 63.669 63.100 -0.024 0.000 0.833 179 P CB 0.366 32.054 31.700 -0.021 0.000 0.639 180 R N -2.077 118.410 120.500 -0.023 0.000 2.086 180 R HA 0.166 4.506 4.340 -0.000 0.000 0.194 180 R C -0.126 176.159 176.300 -0.026 0.000 1.312 180 R CA 0.009 56.095 56.100 -0.022 0.000 1.145 180 R CB 0.211 30.501 30.300 -0.018 0.000 1.050 180 R HN 0.485 nan 8.270 nan 0.000 0.479 181 Q N 1.083 120.869 119.800 -0.024 0.000 2.710 181 Q HA -0.077 4.263 4.340 -0.000 0.000 0.178 181 Q C -1.521 174.464 176.000 -0.024 0.000 1.358 181 Q CA -0.129 55.658 55.803 -0.026 0.000 0.379 181 Q CB -0.491 28.227 28.738 -0.033 0.000 0.558 181 Q HN 0.368 nan 8.270 nan 0.000 0.321 182 L N 2.737 123.946 121.223 -0.022 0.000 2.349 182 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 182 L C -1.801 175.055 176.870 -0.023 0.000 1.115 182 L CA -2.009 52.819 54.840 -0.020 0.000 0.820 182 L CB -0.219 41.830 42.059 -0.016 0.000 1.135 182 L HN 0.380 nan 8.230 nan 0.000 0.445 183 P HA -0.030 nan 4.420 nan 0.000 0.264 183 P C -0.155 177.130 177.300 -0.026 0.000 1.173 183 P CA 0.068 63.154 63.100 -0.022 0.000 0.761 183 P CB 0.497 32.189 31.700 -0.014 0.000 0.794 184 L N 2.930 124.133 121.223 -0.033 0.000 2.467 184 L HA 0.080 4.420 4.340 -0.000 0.000 0.270 184 L C 0.717 177.573 176.870 -0.024 0.000 1.205 184 L CA 0.100 54.919 54.840 -0.035 0.000 0.828 184 L CB 0.419 42.447 42.059 -0.051 0.000 1.101 184 L HN 0.330 nan 8.230 nan 0.000 0.479 185 E N 3.134 123.321 120.200 -0.022 0.000 2.151 185 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 185 E C -0.995 175.596 176.600 -0.016 0.000 0.936 185 E CA -0.553 55.837 56.400 -0.016 0.000 0.777 185 E CB 1.989 31.681 29.700 -0.014 0.000 1.108 185 E HN 0.252 nan 8.360 nan 0.000 0.401 186 V N 2.623 122.529 119.914 -0.014 0.000 2.498 186 V HA 0.074 4.194 4.120 -0.000 0.000 0.279 186 V C 0.276 176.364 176.094 -0.010 0.000 1.048 186 V CA -0.569 61.724 62.300 -0.012 0.000 0.967 186 V CB 1.282 33.097 31.823 -0.013 0.000 0.988 186 V HN 0.493 nan 8.190 nan 0.000 0.473 187 D N 4.089 124.484 120.400 -0.008 0.000 2.396 187 D HA 0.299 4.939 4.640 -0.000 0.000 0.225 187 D C 0.483 176.781 176.300 -0.005 0.000 1.121 187 D CA -0.148 53.848 54.000 -0.006 0.000 0.853 187 D CB 1.287 42.084 40.800 -0.005 0.000 1.043 187 D HN 0.460 nan 8.370 nan 0.000 0.500 188 L N 3.027 124.247 121.223 -0.005 0.000 2.611 188 L HA 0.044 4.384 4.340 -0.000 0.000 0.229 188 L C 1.983 178.851 176.870 -0.004 0.000 1.137 188 L CA 0.012 54.849 54.840 -0.005 0.000 0.901 188 L CB -0.085 41.970 42.059 -0.006 0.000 1.098 188 L HN 0.349 nan 8.230 nan 0.000 0.456 189 T N -0.156 114.396 114.554 -0.003 0.000 2.685 189 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 189 T C 1.483 176.182 174.700 -0.002 0.000 1.034 189 T CA 1.534 63.632 62.100 -0.002 0.000 1.149 189 T CB -0.087 68.780 68.868 -0.002 0.000 0.860 189 T HN 0.306 nan 8.240 nan 0.000 0.449 190 K N 0.941 121.341 120.400 -0.001 0.000 2.576 190 K HA 0.513 4.833 4.320 -0.000 0.000 0.209 190 K C 0.278 176.877 176.600 -0.000 0.000 1.049 190 K CA -0.460 55.827 56.287 0.000 0.000 1.140 190 K CB 0.553 33.054 32.500 0.002 0.000 0.871 190 K HN 0.269 nan 8.250 nan 0.000 0.479 191 A N 1.694 124.513 122.820 -0.002 0.000 2.507 191 A HA 0.003 4.323 4.320 -0.000 0.000 0.235 191 A C 0.103 177.685 177.584 -0.003 0.000 1.070 191 A CA 0.122 52.158 52.037 -0.002 0.000 0.768 191 A CB 0.214 19.211 19.000 -0.004 0.000 1.011 191 A HN 0.252 nan 8.150 nan 0.000 0.502 192 K N 0.505 120.903 120.400 -0.003 0.000 2.368 192 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 192 K C 0.356 176.952 176.600 -0.006 0.000 1.035 192 K CA -0.011 56.273 56.287 -0.005 0.000 0.973 192 K CB 0.292 32.788 32.500 -0.005 0.000 0.957 192 K HN 0.735 nan 8.250 nan 0.000 0.474 193 R N 2.270 122.766 120.500 -0.006 0.000 2.531 193 R HA 0.094 4.434 4.340 -0.000 0.000 0.316 193 R C -0.216 176.079 176.300 -0.007 0.000 0.955 193 R CA -0.042 56.054 56.100 -0.006 0.000 1.120 193 R CB 1.004 31.301 30.300 -0.006 0.000 1.361 193 R HN 0.612 nan 8.270 nan 0.000 0.534 194 Q N -0.615 119.180 119.800 -0.008 0.000 2.456 194 Q HA 0.244 4.584 4.340 -0.000 0.000 0.283 194 Q C -0.709 175.284 176.000 -0.010 0.000 1.084 194 Q CA -0.855 54.942 55.803 -0.009 0.000 0.801 194 Q CB 1.925 30.658 28.738 -0.009 0.000 1.434 194 Q HN -0.188 nan 8.270 nan 0.000 0.419 195 D N -0.032 120.361 120.400 -0.011 0.000 2.162 195 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 195 D C 0.440 176.732 176.300 -0.014 0.000 0.967 195 D CA 0.699 54.691 54.000 -0.013 0.000 0.840 195 D CB 0.273 41.065 40.800 -0.013 0.000 0.972 195 D HN 0.253 nan 8.370 nan 0.000 0.482 196 L N 1.863 123.078 121.223 -0.013 0.000 2.578 196 L HA -0.061 4.279 4.340 -0.000 0.000 0.279 196 L C 0.391 177.253 176.870 -0.013 0.000 1.227 196 L CA 1.104 55.936 54.840 -0.014 0.000 0.900 196 L CB 0.221 42.272 42.059 -0.014 0.000 1.144 196 L HN 0.007 nan 8.230 nan 0.000 0.496 197 E N 6.087 126.279 120.200 -0.013 0.000 2.593 197 E HA 0.241 4.591 4.350 -0.000 0.000 0.232 197 E C -1.720 174.875 176.600 -0.007 0.000 1.026 197 E CA -1.622 54.771 56.400 -0.012 0.000 0.772 197 E CB 1.409 31.098 29.700 -0.019 0.000 1.310 197 E HN 0.375 nan 8.360 nan 0.000 0.413 198 P HA -0.208 nan 4.420 nan 0.000 0.215 198 P C 1.525 178.828 177.300 0.005 0.000 1.157 198 P CA 1.447 64.544 63.100 -0.005 0.000 0.874 198 P CB 0.315 32.011 31.700 -0.006 0.000 0.790 199 S N -1.181 114.523 115.700 0.007 0.000 2.382 199 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 199 S C 2.035 176.648 174.600 0.023 0.000 1.027 199 S CA 1.426 59.636 58.200 0.016 0.000 0.991 199 S CB -1.706 61.503 63.200 0.015 0.000 0.823 199 S HN -0.037 nan 8.310 nan 0.000 0.469 200 V N 1.899 121.822 119.914 0.014 0.000 2.323 200 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 200 V C 2.909 179.021 176.094 0.029 0.000 1.041 200 V CA 2.059 64.368 62.300 0.015 0.000 1.025 200 V CB -0.863 30.954 31.823 -0.009 0.000 0.656 200 V HN 0.389 nan 8.190 nan 0.000 0.451 201 E N 0.502 120.716 120.200 0.024 0.000 2.085 201 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 201 E C 2.160 178.803 176.600 0.072 0.000 0.994 201 E CA 1.634 58.055 56.400 0.035 0.000 0.801 201 E CB -0.181 29.524 29.700 0.009 0.000 0.743 201 E HN 0.673 nan 8.360 nan 0.000 0.453 202 E N -0.541 119.695 120.200 0.060 0.000 2.072 202 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 202 E C 2.003 178.677 176.600 0.124 0.000 0.985 202 E CA 0.955 57.412 56.400 0.094 0.000 0.801 202 E CB -0.186 29.548 29.700 0.057 0.000 0.750 202 E HN 0.318 nan 8.360 nan 0.000 0.452 203 A N 1.314 124.184 122.820 0.082 0.000 1.933 203 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 203 A C 2.062 179.691 177.584 0.075 0.000 1.175 203 A CA 1.161 53.242 52.037 0.072 0.000 0.628 203 A CB -0.330 18.705 19.000 0.058 0.000 0.814 203 A HN 0.049 nan 8.150 nan 0.000 0.444 204 R N -2.152 118.398 120.500 0.084 0.000 2.070 204 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 204 R C 2.121 178.474 176.300 0.089 0.000 1.137 204 R CA 1.814 57.960 56.100 0.076 0.000 0.945 204 R CB -0.563 29.784 30.300 0.078 0.000 0.845 204 R HN 0.653 nan 8.270 nan 0.000 0.430 205 Y N 2.288 122.593 120.300 0.009 0.000 2.053 205 Y HA -0.273 4.277 4.550 -0.000 0.000 0.277 205 Y C 1.809 177.714 175.900 0.009 0.000 1.159 205 Y CA 1.871 59.975 58.100 0.007 0.000 1.125 205 Y CB -0.472 37.991 38.460 0.005 0.000 0.969 205 Y HN 0.093 nan 8.280 nan 0.000 0.492 206 N N -0.150 118.560 118.700 0.017 0.000 2.585 206 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 206 N C 1.903 177.360 175.510 -0.087 0.000 1.102 206 N CA 1.226 54.238 53.050 -0.064 0.000 0.920 206 N CB -0.444 38.065 38.487 0.037 0.000 0.963 206 N HN 0.584 nan 8.380 nan 0.000 0.447 207 S N -1.030 114.629 115.700 -0.069 0.000 2.441 207 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 207 S C 1.920 176.472 174.600 -0.080 0.000 1.043 207 S CA 0.014 58.185 58.200 -0.049 0.000 0.948 207 S CB -0.524 62.671 63.200 -0.009 0.000 0.810 207 S HN 0.281 nan 8.310 nan 0.000 0.504 208 C N 2.638 121.866 119.300 -0.119 0.000 2.470 208 C HA 0.234 4.694 4.460 -0.000 0.000 0.301 208 C C 1.359 176.265 174.990 -0.140 0.000 1.512 208 C CA 0.076 59.020 59.018 -0.124 0.000 1.678 208 C CB -2.297 25.358 27.740 -0.142 0.000 1.551 208 C HN 0.501 nan 8.230 nan 0.000 0.602 209 R N 0.000 120.418 120.500 -0.137 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 209 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535