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_Q 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 0.000 176.848 176.870 -0.036 0.000 1.165 24 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 25 C N -1.814 117.475 119.300 -0.018 0.000 2.644 25 C HA 0.476 4.936 4.460 -0.000 0.000 0.330 25 C C 1.174 176.169 174.990 0.009 0.000 1.606 25 C CA -0.910 58.117 59.018 0.015 0.000 2.115 25 C CB -0.305 27.457 27.740 0.037 0.000 1.990 25 C HN 0.374 nan 8.230 nan 0.000 0.581 26 F N 1.397 121.311 119.950 -0.060 0.000 2.578 26 F HA 0.438 4.965 4.527 -0.000 0.000 0.376 26 F C 1.472 177.241 175.800 -0.052 0.000 1.085 26 F CA 2.032 59.992 58.000 -0.066 0.000 1.260 26 F CB 0.135 39.095 39.000 -0.067 0.000 1.095 26 F HN 1.235 nan 8.300 nan 0.000 0.573 27 G N 3.988 112.376 108.800 -0.686 0.000 2.217 27 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 27 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 27 G C 0.660 175.433 174.900 -0.212 0.000 0.990 27 G CA 0.402 45.295 45.100 -0.346 0.000 0.627 27 G HN 0.626 nan 8.290 nan 0.000 0.522 28 Q N -0.568 119.114 119.800 -0.198 0.000 2.139 28 Q HA 0.369 4.709 4.340 -0.000 0.000 0.219 28 Q C 0.751 176.658 176.000 -0.154 0.000 0.805 28 Q CA -0.175 55.548 55.803 -0.133 0.000 1.024 28 Q CB 1.023 29.713 28.738 -0.079 0.000 1.163 28 Q HN 0.528 nan 8.270 nan 0.000 0.485 29 C N 1.193 120.353 119.300 -0.233 0.000 2.500 29 C HA 0.343 4.803 4.460 -0.000 0.000 0.367 29 C C 0.267 175.114 174.990 -0.237 0.000 1.283 29 C CA -0.240 58.634 59.018 -0.240 0.000 2.456 29 C CB 0.836 28.374 27.740 -0.338 0.000 2.457 29 C HN 0.402 nan 8.230 nan 0.000 0.632 30 Q N 0.149 119.829 119.800 -0.200 0.000 2.323 30 Q HA 0.385 4.725 4.340 -0.000 0.000 0.271 30 Q C -1.752 174.172 176.000 -0.128 0.000 1.048 30 Q CA -0.433 55.294 55.803 -0.127 0.000 0.792 30 Q CB 1.184 29.890 28.738 -0.054 0.000 1.280 30 Q HN 0.746 nan 8.270 nan 0.000 0.441 31 Y N 1.356 121.664 120.300 0.013 0.000 2.511 31 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 31 Y C 1.167 177.101 175.900 0.057 0.000 1.177 31 Y CA 0.524 58.657 58.100 0.056 0.000 1.422 31 Y CB 0.920 39.459 38.460 0.130 0.000 1.271 31 Y HN 0.538 nan 8.280 nan 0.000 0.550 32 T N -0.643 114.044 114.554 0.222 0.000 2.899 32 T HA 0.347 4.697 4.350 -0.000 0.000 0.295 32 T C 1.266 176.086 174.700 0.198 0.000 1.033 32 T CA -0.396 61.794 62.100 0.149 0.000 1.084 32 T CB 1.422 70.356 68.868 0.109 0.000 0.979 32 T HN 0.795 nan 8.240 nan 0.000 0.532 33 A N 0.688 123.596 122.820 0.146 0.000 1.948 33 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 33 A C 2.313 180.006 177.584 0.182 0.000 1.177 33 A CA 1.971 54.114 52.037 0.176 0.000 0.636 33 A CB -1.070 17.997 19.000 0.111 0.000 0.815 33 A HN 1.030 nan 8.150 nan 0.000 0.449 34 E N -0.727 119.546 120.200 0.121 0.000 2.047 34 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 34 E C 2.100 178.741 176.600 0.068 0.000 0.987 34 E CA 1.319 57.767 56.400 0.080 0.000 0.799 34 E CB -0.138 29.598 29.700 0.060 0.000 0.752 34 E HN 0.777 nan 8.360 nan 0.000 0.449 35 E N -0.562 119.708 120.200 0.117 0.000 2.072 35 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 35 E C 2.023 178.634 176.600 0.018 0.000 0.985 35 E CA 0.997 57.464 56.400 0.112 0.000 0.801 35 E CB -0.242 29.608 29.700 0.250 0.000 0.750 35 E HN 0.318 nan 8.360 nan 0.000 0.452 36 Y N 1.567 121.873 120.300 0.011 0.000 2.097 36 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 36 Y C 2.307 178.155 175.900 -0.087 0.000 1.152 36 Y CA 2.382 60.417 58.100 -0.108 0.000 1.136 36 Y CB -0.568 37.880 38.460 -0.020 0.000 0.975 36 Y HN 0.055 nan 8.280 nan 0.000 0.498 37 Q N 0.139 119.704 119.800 -0.392 0.000 2.050 37 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 37 Q C 2.393 178.197 176.000 -0.327 0.000 0.980 37 Q CA 1.731 57.293 55.803 -0.402 0.000 0.840 37 Q CB -0.416 28.281 28.738 -0.069 0.000 0.898 37 Q HN 0.640 nan 8.270 nan 0.000 0.424 38 A N 0.832 123.529 122.820 -0.205 0.000 1.877 38 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 38 A C 1.993 179.447 177.584 -0.216 0.000 1.186 38 A CA 1.464 53.405 52.037 -0.161 0.000 0.620 38 A CB -0.702 18.241 19.000 -0.095 0.000 0.822 38 A HN 0.472 nan 8.150 nan 0.000 0.443 39 I N -1.023 119.383 120.570 -0.274 0.000 2.252 39 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 39 I C 2.795 178.730 176.117 -0.304 0.000 1.102 39 I CA 1.156 62.280 61.300 -0.294 0.000 1.385 39 I CB -0.383 37.430 38.000 -0.311 0.000 1.064 39 I HN 0.328 nan 8.210 nan 0.000 0.414 40 Q N 1.325 120.862 119.800 -0.437 0.000 2.077 40 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 40 Q C 2.173 178.044 176.000 -0.215 0.000 0.989 40 Q CA 1.875 57.467 55.803 -0.351 0.000 0.853 40 Q CB -0.169 28.253 28.738 -0.527 0.000 0.907 40 Q HN 0.498 nan 8.270 nan 0.000 0.418 41 K N -0.393 119.878 120.400 -0.214 0.000 2.025 41 K HA -0.064 4.255 4.320 -0.000 0.000 0.207 41 K C 2.082 178.604 176.600 -0.131 0.000 1.049 41 K CA 1.136 57.337 56.287 -0.143 0.000 0.933 41 K CB -0.232 32.194 32.500 -0.123 0.000 0.714 41 K HN 0.167 nan 8.250 nan 0.000 0.438 42 A N 1.490 124.218 122.820 -0.153 0.000 1.908 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 42 A C 2.096 179.586 177.584 -0.157 0.000 1.181 42 A CA 1.384 53.331 52.037 -0.151 0.000 0.627 42 A CB -0.767 18.126 19.000 -0.178 0.000 0.818 42 A HN 0.197 nan 8.150 nan 0.000 0.445 43 L N -1.099 120.026 121.223 -0.164 0.000 2.265 43 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 43 L C 2.737 179.541 176.870 -0.110 0.000 1.117 43 L CA 1.036 55.793 54.840 -0.138 0.000 0.782 43 L CB -0.415 41.590 42.059 -0.090 0.000 0.914 43 L HN 0.387 nan 8.230 nan 0.000 0.441 44 R N -0.126 120.315 120.500 -0.099 0.000 2.148 44 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 44 R C 0.581 176.828 176.300 -0.088 0.000 1.103 44 R CA 0.351 56.401 56.100 -0.083 0.000 0.983 44 R CB -0.188 30.071 30.300 -0.067 0.000 0.874 44 R HN 0.501 nan 8.270 nan 0.000 0.451 45 Q N 1.424 121.167 119.800 -0.094 0.000 2.349 45 Q HA 0.019 4.359 4.340 -0.000 0.000 0.287 45 Q C -0.161 175.775 176.000 -0.106 0.000 1.044 45 Q CA 0.427 56.180 55.803 -0.083 0.000 0.918 45 Q CB 0.543 29.233 28.738 -0.080 0.000 1.242 45 Q HN 0.067 nan 8.270 nan 0.000 0.405 46 R N 1.877 122.335 120.500 -0.070 0.000 2.528 46 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 46 R C -0.097 176.186 176.300 -0.028 0.000 1.056 46 R CA -0.552 55.489 56.100 -0.097 0.000 1.117 46 R CB 0.404 30.719 30.300 0.024 0.000 1.085 46 R HN 0.545 nan 8.270 nan 0.000 0.530 47 L N -0.579 120.627 121.223 -0.028 0.000 2.334 47 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 47 L C 0.873 177.899 176.870 0.259 0.000 1.036 47 L CA -1.019 53.843 54.840 0.038 0.000 0.807 47 L CB 0.843 42.743 42.059 -0.265 0.000 1.231 47 L HN 0.589 nan 8.230 nan 0.000 0.438 48 G N 1.048 110.023 108.800 0.290 0.000 2.683 48 G HA2 0.268 4.228 3.960 -0.000 0.000 0.260 48 G HA3 0.268 4.228 3.960 -0.000 0.000 0.260 48 G C -1.825 173.186 174.900 0.185 0.000 1.238 48 G CA -0.906 44.316 45.100 0.205 0.000 0.934 48 G HN 0.588 nan 8.290 nan 0.000 0.534 49 P HA -0.059 nan 4.420 nan 0.000 0.220 49 P C 1.601 178.892 177.300 -0.015 0.000 1.148 49 P CA 1.068 64.175 63.100 0.012 0.000 0.803 49 P CB 0.183 31.867 31.700 -0.027 0.000 0.782 50 E N -1.403 118.759 120.200 -0.063 0.000 2.472 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 50 E C 1.049 177.466 176.600 -0.304 0.000 1.046 50 E CA 1.156 57.439 56.400 -0.195 0.000 0.871 50 E CB -0.978 28.558 29.700 -0.273 0.000 0.806 50 E HN 0.428 nan 8.360 nan 0.000 0.533 51 Y N 0.619 120.896 120.300 -0.038 0.000 2.522 51 Y HA 0.146 4.696 4.550 -0.000 0.000 0.277 51 Y C 1.192 177.036 175.900 -0.092 0.000 1.104 51 Y CA -0.393 57.671 58.100 -0.060 0.000 1.260 51 Y CB 0.524 38.960 38.460 -0.040 0.000 1.151 51 Y HN -0.088 nan 8.280 nan 0.000 0.539 52 I N 1.376 121.992 120.570 0.078 0.000 2.474 52 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 52 I C 0.445 176.475 176.117 -0.144 0.000 1.048 52 I CA -0.270 61.015 61.300 -0.026 0.000 1.383 52 I CB 0.347 38.363 38.000 0.027 0.000 1.412 52 I HN 0.017 nan 8.210 nan 0.000 0.531 53 S N 4.019 119.521 115.700 -0.330 0.000 2.704 53 S HA 0.912 5.382 4.470 -0.000 0.000 0.296 53 S C -0.388 173.961 174.600 -0.419 0.000 1.138 53 S CA -0.702 57.263 58.200 -0.392 0.000 0.875 53 S CB 2.258 65.173 63.200 -0.475 0.000 1.151 53 S HN 0.720 nan 8.310 nan 0.000 0.500 54 S N -0.341 115.264 115.700 -0.157 0.000 2.607 54 S HA 0.892 5.362 4.470 -0.000 0.000 0.273 54 S C -0.951 173.793 174.600 0.240 0.000 1.148 54 S CA -1.202 57.055 58.200 0.095 0.000 0.833 54 S CB 1.727 64.959 63.200 0.054 0.000 1.130 54 S HN 1.236 nan 8.310 nan 0.000 0.470 55 R N -0.226 120.428 120.500 0.256 0.000 2.817 55 R HA 0.683 5.023 4.340 -0.000 0.000 0.268 55 R C -1.287 175.075 176.300 0.104 0.000 1.027 55 R CA -1.117 55.088 56.100 0.174 0.000 0.928 55 R CB 0.834 31.229 30.300 0.159 0.000 1.228 55 R HN 0.484 nan 8.270 nan 0.000 0.469 56 M N 1.858 121.501 119.600 0.072 0.000 2.108 56 M HA 0.393 4.873 4.480 -0.000 0.000 0.354 56 M C -0.147 176.178 176.300 0.043 0.000 1.229 56 M CA -0.679 54.652 55.300 0.052 0.000 1.081 56 M CB 1.073 33.698 32.600 0.042 0.000 1.606 56 M HN 0.889 nan 8.290 nan 0.000 0.467 57 A N 2.982 125.826 122.820 0.040 0.000 2.313 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.261 57 A C 1.352 178.955 177.584 0.031 0.000 1.090 57 A CA 0.135 52.192 52.037 0.033 0.000 0.807 57 A CB -0.090 18.929 19.000 0.032 0.000 1.055 57 A HN 0.989 nan 8.150 nan 0.000 0.492 58 G N 0.489 109.307 108.800 0.031 0.000 2.442 58 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.219 58 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.219 58 G C 1.176 176.092 174.900 0.026 0.000 1.141 58 G CA 1.126 46.245 45.100 0.031 0.000 0.763 58 G HN 1.333 nan 8.290 nan 0.000 0.554 59 G N 0.026 108.840 108.800 0.023 0.000 3.094 59 G HA2 0.374 4.334 3.960 -0.000 0.000 0.208 59 G HA3 0.374 4.334 3.960 -0.000 0.000 0.208 59 G C 1.207 176.118 174.900 0.019 0.000 1.189 59 G CA 0.441 45.552 45.100 0.019 0.000 0.856 59 G HN 1.349 nan 8.290 nan 0.000 0.510 60 G N -0.192 108.621 108.800 0.022 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 0.124 175.038 174.900 0.022 0.000 1.036 60 G CA 0.548 45.661 45.100 0.022 0.000 0.887 60 G HN 1.064 nan 8.290 nan 0.000 0.505 61 Q N -1.097 118.719 119.800 0.026 0.000 2.356 61 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 61 Q C -0.097 175.925 176.000 0.036 0.000 1.058 61 Q CA -1.236 54.584 55.803 0.027 0.000 0.802 61 Q CB 2.104 30.857 28.738 0.024 0.000 1.303 61 Q HN 0.177 nan 8.270 nan 0.000 0.444 62 K N 1.652 122.074 120.400 0.037 0.000 2.489 62 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 62 K C -1.160 175.477 176.600 0.062 0.000 1.000 62 K CA -0.008 56.309 56.287 0.049 0.000 1.012 62 K CB 0.605 33.127 32.500 0.037 0.000 0.903 62 K HN 0.542 nan 8.250 nan 0.000 0.485 63 V N 5.161 125.131 119.914 0.093 0.000 2.482 63 V HA 0.179 4.299 4.120 -0.000 0.000 0.295 63 V C -0.384 175.825 176.094 0.193 0.000 1.026 63 V CA -1.006 61.365 62.300 0.119 0.000 0.856 63 V CB 1.434 33.319 31.823 0.104 0.000 1.001 63 V HN 0.911 nan 8.190 nan 0.000 0.424 64 C N 5.414 124.812 119.300 0.163 0.000 2.466 64 C HA 0.871 5.331 4.460 -0.000 0.000 0.379 64 C C -0.200 174.947 174.990 0.261 0.000 1.251 64 C CA -0.518 58.594 59.018 0.157 0.000 2.263 64 C CB -0.048 27.748 27.740 0.093 0.000 2.511 64 C HN 0.955 nan 8.230 nan 0.000 0.573 65 Y N -0.627 119.703 120.300 0.049 0.000 2.741 65 Y HA 0.766 5.316 4.550 -0.000 0.000 0.339 65 Y C -1.477 174.447 175.900 0.040 0.000 1.226 65 Y CA -1.499 56.625 58.100 0.039 0.000 1.072 65 Y CB 0.392 38.871 38.460 0.031 0.000 1.331 65 Y HN 0.489 nan 8.280 nan 0.000 0.453 66 I N 2.063 122.705 120.570 0.120 0.000 2.441 66 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 66 I C -0.553 175.641 176.117 0.129 0.000 0.994 66 I CA -0.921 60.384 61.300 0.009 0.000 1.144 66 I CB 1.891 39.901 38.000 0.017 0.000 1.314 66 I HN 0.606 nan 8.210 nan 0.000 0.445 67 E N 3.279 123.485 120.200 0.010 0.000 2.354 67 E HA 0.115 4.465 4.350 -0.000 0.000 0.269 67 E C 1.077 177.659 176.600 -0.031 0.000 1.036 67 E CA 0.013 56.458 56.400 0.075 0.000 0.876 67 E CB 1.209 30.917 29.700 0.013 0.000 1.009 67 E HN 0.860 nan 8.360 nan 0.000 0.416 68 G N 3.085 111.930 108.800 0.075 0.000 2.556 68 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 68 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 68 G C 1.278 176.207 174.900 0.047 0.000 1.156 68 G CA 1.492 46.631 45.100 0.065 0.000 0.766 68 G HN 0.844 nan 8.290 nan 0.000 0.583 69 H N 0.204 119.327 119.070 0.088 0.000 2.456 69 H HA 0.093 4.649 4.556 -0.000 0.000 0.296 69 H C 2.325 177.706 175.328 0.088 0.000 1.079 69 H CA 1.117 57.216 56.048 0.086 0.000 1.322 69 H CB -0.275 29.532 29.762 0.074 0.000 1.388 69 H HN 0.295 nan 8.280 nan 0.000 0.538 70 R N 0.686 120.929 120.500 -0.429 0.000 2.090 70 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 70 R C 2.621 178.903 176.300 -0.029 0.000 1.110 70 R CA 1.027 57.033 56.100 -0.157 0.000 0.973 70 R CB -0.224 30.011 30.300 -0.108 0.000 0.869 70 R HN 0.227 nan 8.270 nan 0.000 0.440 71 V N 1.652 121.527 119.914 -0.064 0.000 2.358 71 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 71 V C 2.386 178.420 176.094 -0.099 0.000 1.047 71 V CA 1.542 63.791 62.300 -0.085 0.000 1.035 71 V CB -0.400 31.381 31.823 -0.072 0.000 0.658 71 V HN 0.206 nan 8.190 nan 0.000 0.452 72 I N 0.461 121.026 120.570 -0.008 0.000 2.163 72 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 72 I C 2.400 178.573 176.117 0.094 0.000 1.085 72 I CA 1.537 62.885 61.300 0.080 0.000 1.347 72 I CB -0.448 37.682 38.000 0.217 0.000 1.044 72 I HN 0.354 nan 8.210 nan 0.000 0.408 73 N N 0.702 119.460 118.700 0.097 0.000 2.188 73 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 73 N C 1.943 177.473 175.510 0.034 0.000 1.018 73 N CA 1.153 54.267 53.050 0.106 0.000 0.858 73 N CB -0.368 38.194 38.487 0.125 0.000 0.989 73 N HN 0.297 nan 8.380 nan 0.000 0.426 74 L N 0.647 121.852 121.223 -0.030 0.000 2.042 74 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 74 L C 2.366 179.105 176.870 -0.218 0.000 1.076 74 L CA 1.328 56.094 54.840 -0.125 0.000 0.749 74 L CB -0.452 41.485 42.059 -0.203 0.000 0.893 74 L HN 0.126 nan 8.230 nan 0.000 0.432 75 A N -0.028 122.617 122.820 -0.291 0.000 1.877 75 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 75 A C 2.061 179.530 177.584 -0.193 0.000 1.186 75 A CA 1.844 53.586 52.037 -0.493 0.000 0.620 75 A CB -0.593 17.693 19.000 -1.190 0.000 0.822 75 A HN 0.441 nan 8.150 nan 0.000 0.443 76 N N 0.015 118.790 118.700 0.125 0.000 2.166 76 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 76 N C 1.532 177.165 175.510 0.205 0.000 1.019 76 N CA 1.415 54.701 53.050 0.395 0.000 0.856 76 N CB -0.284 38.447 38.487 0.407 0.000 0.993 76 N HN 0.476 nan 8.380 nan 0.000 0.426 77 E N 0.350 120.589 120.200 0.066 0.000 2.158 77 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 77 E C 1.850 178.399 176.600 -0.085 0.000 0.982 77 E CA 0.380 56.791 56.400 0.018 0.000 0.823 77 E CB -0.179 29.523 29.700 0.003 0.000 0.766 77 E HN 0.270 nan 8.360 nan 0.000 0.468 78 M N -0.520 118.927 119.600 -0.255 0.000 2.156 78 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 78 M C 1.079 177.061 176.300 -0.531 0.000 1.067 78 M CA 1.477 56.457 55.300 -0.533 0.000 1.131 78 M CB -0.023 32.005 32.600 -0.953 0.000 1.368 78 M HN -0.014 nan 8.290 nan 0.000 0.416 79 F N -0.314 119.644 119.950 0.013 0.000 2.724 79 F HA 0.577 5.104 4.527 -0.000 0.000 0.306 79 F C 1.137 177.039 175.800 0.170 0.000 1.100 79 F CA 0.124 58.191 58.000 0.111 0.000 1.255 79 F CB -0.258 38.839 39.000 0.161 0.000 1.072 79 F HN 0.202 nan 8.300 nan 0.000 0.589 80 G N 0.337 109.328 108.800 0.318 0.000 2.712 80 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 80 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 80 G C 0.168 175.235 174.900 0.278 0.000 1.181 80 G CA -0.415 44.821 45.100 0.226 0.000 0.762 80 G HN 0.376 nan 8.290 nan 0.000 0.641 81 Y N -0.294 120.145 120.300 0.231 0.000 2.384 81 Y HA -0.096 4.454 4.550 -0.000 0.000 0.289 81 Y C 1.789 177.732 175.900 0.071 0.000 1.152 81 Y CA 1.857 60.064 58.100 0.177 0.000 1.258 81 Y CB -0.253 38.270 38.460 0.104 0.000 0.979 81 Y HN 0.685 nan 8.280 nan 0.000 0.549 82 N N -0.509 117.829 118.700 -0.603 0.000 2.238 82 N HA 0.264 5.004 4.740 -0.000 0.000 0.222 82 N C 1.333 176.856 175.510 0.022 0.000 1.133 82 N CA 0.215 53.042 53.050 -0.370 0.000 0.854 82 N CB 0.333 38.466 38.487 -0.590 0.000 1.041 82 N HN 0.327 nan 8.380 nan 0.000 0.510 83 G N 0.134 109.040 108.800 0.176 0.000 3.020 83 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 83 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 83 G C -0.190 174.980 174.900 0.450 0.000 1.144 83 G CA -0.357 44.940 45.100 0.329 0.000 0.760 83 G HN 0.495 nan 8.290 nan 0.000 0.548 84 W N -1.318 120.130 121.300 0.246 0.000 3.062 84 W HA 0.802 5.462 4.660 -0.000 0.000 0.336 84 W C -1.170 175.427 176.519 0.129 0.000 1.224 84 W CA -1.583 55.850 57.345 0.148 0.000 1.159 84 W CB 1.070 30.485 29.460 -0.075 0.000 1.454 84 W HN 0.238 nan 8.180 nan 0.000 0.569 85 A N 2.061 124.928 122.820 0.077 0.000 2.610 85 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 85 A C -1.532 176.162 177.584 0.184 0.000 1.086 85 A CA -0.639 51.247 52.037 -0.251 0.000 0.677 85 A CB 1.933 20.623 19.000 -0.516 0.000 1.278 85 A HN 1.338 nan 8.150 nan 0.000 0.414 86 H N -0.668 118.367 119.070 -0.059 0.000 3.046 86 H HA 0.822 5.378 4.556 -0.000 0.000 0.363 86 H C -1.199 174.148 175.328 0.032 0.000 1.203 86 H CA -0.055 56.056 56.048 0.105 0.000 1.169 86 H CB 1.324 31.240 29.762 0.257 0.000 1.851 86 H HN 1.213 nan 8.280 nan 0.000 0.546 87 S N 2.144 117.843 115.700 -0.001 0.000 2.627 87 S HA 0.635 5.105 4.470 -0.000 0.000 0.283 87 S C -0.553 174.073 174.600 0.045 0.000 1.127 87 S CA -1.012 57.137 58.200 -0.084 0.000 0.863 87 S CB 1.716 64.882 63.200 -0.056 0.000 1.121 87 S HN 0.541 nan 8.310 nan 0.000 0.479 88 I N 2.600 123.184 120.570 0.024 0.000 2.291 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 88 I C 1.550 177.712 176.117 0.076 0.000 1.050 88 I CA -0.475 60.873 61.300 0.081 0.000 1.245 88 I CB 1.430 39.465 38.000 0.059 0.000 1.405 88 I HN 1.013 nan 8.210 nan 0.000 0.478 89 T N 2.057 116.680 114.554 0.115 0.000 2.904 89 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 89 T C 0.662 175.405 174.700 0.071 0.000 1.059 89 T CA 0.743 62.887 62.100 0.074 0.000 1.137 89 T CB 0.122 69.030 68.868 0.067 0.000 0.879 89 T HN 0.629 nan 8.240 nan 0.000 0.467 90 Q N -0.367 119.525 119.800 0.153 0.000 2.617 90 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 90 Q C -2.347 173.797 176.000 0.240 0.000 0.967 90 Q CA -0.636 55.259 55.803 0.153 0.000 0.887 90 Q CB 1.835 30.625 28.738 0.086 0.000 1.516 90 Q HN 0.398 nan 8.270 nan 0.000 0.395 91 Q N 2.770 122.655 119.800 0.141 0.000 2.304 91 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 91 Q C -1.814 174.231 176.000 0.074 0.000 1.035 91 Q CA -0.510 55.350 55.803 0.095 0.000 0.781 91 Q CB 1.670 30.424 28.738 0.025 0.000 1.261 91 Q HN 0.608 nan 8.270 nan 0.000 0.444 92 N N 3.302 122.046 118.700 0.073 0.000 2.346 92 N HA 0.285 5.025 4.740 -0.000 0.000 0.289 92 N C -1.446 174.057 175.510 -0.011 0.000 1.027 92 N CA -0.264 52.821 53.050 0.058 0.000 0.864 92 N CB 2.052 40.620 38.487 0.135 0.000 1.370 92 N HN 0.383 nan 8.380 nan 0.000 0.481 93 V N 3.873 123.770 119.914 -0.028 0.000 2.427 93 V HA 0.060 4.180 4.120 -0.000 0.000 0.268 93 V C 0.918 176.997 176.094 -0.026 0.000 1.046 93 V CA -0.138 62.113 62.300 -0.082 0.000 0.970 93 V CB 1.053 32.829 31.823 -0.078 0.000 1.001 93 V HN 0.654 nan 8.190 nan 0.000 0.476 94 D N 4.109 124.484 120.400 -0.043 0.000 2.149 94 D HA 0.056 4.696 4.640 -0.000 0.000 0.201 94 D C 0.127 176.588 176.300 0.269 0.000 0.972 94 D CA 1.635 55.720 54.000 0.142 0.000 0.835 94 D CB 0.179 41.159 40.800 0.301 0.000 0.966 94 D HN 0.598 nan 8.370 nan 0.000 0.476 95 F N -3.092 116.910 119.950 0.086 0.000 2.746 95 F HA 0.442 4.969 4.527 -0.000 0.000 0.311 95 F C -1.814 174.043 175.800 0.096 0.000 1.135 95 F CA -1.348 56.706 58.000 0.091 0.000 0.954 95 F CB 0.981 40.046 39.000 0.108 0.000 1.276 95 F HN -0.379 nan 8.300 nan 0.000 0.440 96 V N 2.662 122.752 119.914 0.294 0.000 2.385 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.277 96 V C -1.349 174.985 176.094 0.401 0.000 1.012 96 V CA -0.405 62.044 62.300 0.248 0.000 0.832 96 V CB 1.165 33.048 31.823 0.101 0.000 1.028 96 V HN 0.739 nan 8.190 nan 0.000 0.436 97 D N 3.659 124.382 120.400 0.539 0.000 2.192 97 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 97 D C -0.503 176.061 176.300 0.440 0.000 1.042 97 D CA -0.301 53.955 54.000 0.427 0.000 0.847 97 D CB 2.859 43.863 40.800 0.340 0.000 1.186 97 D HN 0.401 nan 8.370 nan 0.000 0.461 98 L N 2.247 123.610 121.223 0.233 0.000 2.295 98 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 98 L C -0.080 176.795 176.870 0.009 0.000 1.018 98 L CA 0.016 54.833 54.840 -0.040 0.000 0.841 98 L CB 0.364 42.317 42.059 -0.176 0.000 1.218 98 L HN 0.271 nan 8.230 nan 0.000 0.424 99 N N 3.390 122.135 118.700 0.075 0.000 2.187 99 N HA 0.225 4.965 4.740 -0.000 0.000 0.212 99 N C -0.377 175.127 175.510 -0.011 0.000 1.152 99 N CA -0.049 52.997 53.050 -0.006 0.000 0.872 99 N CB 0.351 38.748 38.487 -0.150 0.000 1.025 99 N HN 0.725 nan 8.380 nan 0.000 0.514 100 N N -1.248 117.445 118.700 -0.012 0.000 2.451 100 N HA 0.019 4.759 4.740 -0.000 0.000 0.233 100 N C 0.526 175.991 175.510 -0.074 0.000 1.718 100 N CA -0.165 52.873 53.050 -0.021 0.000 1.506 100 N CB 0.008 38.509 38.487 0.025 0.000 1.111 100 N HN -0.027 nan 8.380 nan 0.000 1.023 101 G N 0.306 109.058 108.800 -0.081 0.000 3.441 101 G HA2 0.313 4.273 3.960 -0.000 0.000 0.263 101 G HA3 0.313 4.273 3.960 -0.000 0.000 0.263 101 G C -0.253 174.514 174.900 -0.222 0.000 1.014 101 G CA -0.057 44.960 45.100 -0.138 0.000 0.833 101 G HN 0.101 nan 8.290 nan 0.000 0.514 102 K N 0.220 120.505 120.400 -0.191 0.000 2.203 102 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 102 K C -1.368 175.039 176.600 -0.322 0.000 0.944 102 K CA -0.741 55.422 56.287 -0.207 0.000 0.829 102 K CB 2.065 34.525 32.500 -0.067 0.000 1.125 102 K HN 0.016 nan 8.250 nan 0.000 0.430 103 F N 1.327 121.173 119.950 -0.174 0.000 2.422 103 F HA 0.339 4.866 4.527 -0.000 0.000 0.333 103 F C -0.387 175.119 175.800 -0.489 0.000 1.095 103 F CA -0.578 57.337 58.000 -0.141 0.000 1.038 103 F CB 0.866 39.827 39.000 -0.066 0.000 1.156 103 F HN 0.332 nan 8.300 nan 0.000 0.483 104 Y N 1.904 122.409 120.300 0.342 0.000 2.338 104 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 104 Y C -0.691 175.422 175.900 0.355 0.000 0.965 104 Y CA -1.093 57.206 58.100 0.331 0.000 1.208 104 Y CB 1.535 40.194 38.460 0.332 0.000 1.132 104 Y HN 0.190 nan 8.280 nan 0.000 0.469 105 V N 2.515 122.511 119.914 0.138 0.000 2.588 105 V HA 0.835 4.955 4.120 -0.000 0.000 0.304 105 V C 0.064 175.867 176.094 -0.484 0.000 1.042 105 V CA -0.881 61.263 62.300 -0.259 0.000 0.877 105 V CB 1.991 33.706 31.823 -0.180 0.000 0.996 105 V HN 0.882 nan 8.190 nan 0.000 0.425 106 G N 3.095 111.225 108.800 -1.117 0.000 2.557 106 G HA2 0.660 4.620 3.960 -0.000 0.000 0.310 106 G HA3 0.660 4.620 3.960 -0.000 0.000 0.310 106 G C -1.358 173.168 174.900 -0.623 0.000 1.328 106 G CA -0.452 44.266 45.100 -0.636 0.000 0.945 106 G HN 0.545 nan 8.290 nan 0.000 0.494 107 V N 1.523 120.941 119.914 -0.827 0.000 2.735 107 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 107 V C 0.199 175.716 176.094 -0.962 0.000 1.061 107 V CA -0.849 61.048 62.300 -0.673 0.000 0.913 107 V CB 1.728 33.306 31.823 -0.408 0.000 1.005 107 V HN 1.151 nan 8.190 nan 0.000 0.428 108 C N 2.323 121.328 119.300 -0.492 0.000 2.529 108 C HA 1.038 5.498 4.460 -0.000 0.000 0.329 108 C C 0.005 174.856 174.990 -0.232 0.000 1.194 108 C CA -0.620 58.192 59.018 -0.344 0.000 1.779 108 C CB 0.742 28.435 27.740 -0.079 0.000 2.322 108 C HN 1.318 nan 8.230 nan 0.000 0.500 109 A N 1.546 124.188 122.820 -0.296 0.000 2.486 109 A HA 0.844 5.164 4.320 -0.000 0.000 0.300 109 A C -1.403 175.994 177.584 -0.312 0.000 1.048 109 A CA -0.343 51.597 52.037 -0.162 0.000 0.696 109 A CB 0.806 19.764 19.000 -0.070 0.000 1.278 109 A HN 0.802 nan 8.150 nan 0.000 0.405 110 F N 1.660 121.641 119.950 0.051 0.000 2.402 110 F HA 0.533 5.060 4.527 -0.000 0.000 0.355 110 F C 0.044 175.893 175.800 0.082 0.000 1.123 110 F CA -0.559 57.482 58.000 0.068 0.000 1.021 110 F CB 2.082 41.117 39.000 0.058 0.000 1.160 110 F HN 0.264 nan 8.300 nan 0.000 0.451 111 V N 4.386 124.427 119.914 0.213 0.000 2.417 111 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 111 V C -0.219 176.018 176.094 0.237 0.000 1.024 111 V CA -0.951 61.481 62.300 0.220 0.000 0.861 111 V CB 1.840 33.789 31.823 0.210 0.000 0.985 111 V HN 0.644 nan 8.190 nan 0.000 0.436 112 R N 3.042 123.683 120.500 0.235 0.000 2.265 112 R HA 0.682 5.022 4.340 -0.000 0.000 0.328 112 R C -1.061 175.421 176.300 0.303 0.000 0.969 112 R CA -0.316 55.927 56.100 0.238 0.000 0.832 112 R CB 1.792 32.184 30.300 0.153 0.000 1.139 112 R HN 0.601 nan 8.270 nan 0.000 0.457 113 V N 3.979 124.113 119.914 0.366 0.000 2.612 113 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 113 V C -0.984 175.387 176.094 0.462 0.000 1.046 113 V CA -0.302 62.276 62.300 0.463 0.000 0.946 113 V CB 1.787 33.931 31.823 0.534 0.000 1.003 113 V HN 0.885 nan 8.190 nan 0.000 0.459 114 Q N 3.713 123.788 119.800 0.458 0.000 2.421 114 Q HA 0.524 4.864 4.340 -0.000 0.000 0.280 114 Q C -2.081 174.161 176.000 0.405 0.000 1.085 114 Q CA -0.851 55.211 55.803 0.431 0.000 0.807 114 Q CB 2.221 31.199 28.738 0.400 0.000 1.405 114 Q HN 0.713 nan 8.270 nan 0.000 0.419 115 L N 2.449 123.786 121.223 0.190 0.000 2.387 115 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 115 L C 1.224 177.849 176.870 -0.409 0.000 1.059 115 L CA 0.130 54.953 54.840 -0.028 0.000 0.801 115 L CB 1.049 43.060 42.059 -0.079 0.000 1.223 115 L HN 0.771 nan 8.230 nan 0.000 0.456 116 K N -0.943 119.084 120.400 -0.622 0.000 2.442 116 K HA -0.166 4.154 4.320 -0.000 0.000 0.198 116 K C 0.706 176.879 176.600 -0.712 0.000 1.044 116 K CA 1.331 56.940 56.287 -1.130 0.000 0.948 116 K CB -0.016 32.127 32.500 -0.595 0.000 0.762 116 K HN 0.483 nan 8.250 nan 0.000 0.472 117 D N 0.405 120.537 120.400 -0.446 0.000 2.149 117 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 117 D C 1.397 177.611 176.300 -0.142 0.000 0.972 117 D CA 2.002 55.864 54.000 -0.231 0.000 0.835 117 D CB 0.121 40.959 40.800 0.062 0.000 0.966 117 D HN 0.483 nan 8.370 nan 0.000 0.476 118 G N -0.742 107.984 108.800 -0.125 0.000 2.218 118 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 118 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 118 G C 0.368 175.366 174.900 0.163 0.000 0.994 118 G CA 0.465 45.567 45.100 0.004 0.000 0.637 118 G HN 0.588 nan 8.290 nan 0.000 0.505 119 S N 0.343 116.104 115.700 0.102 0.000 2.579 119 S HA 0.697 5.167 4.470 -0.000 0.000 0.275 119 S C -0.180 174.484 174.600 0.106 0.000 1.345 119 S CA 0.583 58.799 58.200 0.026 0.000 1.031 119 S CB 1.160 64.377 63.200 0.029 0.000 0.892 119 S HN 1.833 nan 8.310 nan 0.000 0.529 120 Y N -2.338 117.878 120.300 -0.140 0.000 2.689 120 Y HA 0.745 5.295 4.550 -0.000 0.000 0.333 120 Y C -1.178 174.424 175.900 -0.497 0.000 1.208 120 Y CA -1.419 56.601 58.100 -0.134 0.000 1.055 120 Y CB 0.821 39.278 38.460 -0.004 0.000 1.304 120 Y HN 0.838 nan 8.280 nan 0.000 0.455 121 H N -0.221 118.956 119.070 0.178 0.000 3.029 121 H HA 0.491 5.047 4.556 -0.000 0.000 0.358 121 H C -1.734 173.692 175.328 0.163 0.000 1.129 121 H CA -0.929 55.139 56.048 0.033 0.000 1.230 121 H CB 2.530 32.140 29.762 -0.253 0.000 1.827 121 H HN 0.782 nan 8.280 nan 0.000 0.530 122 E N 2.373 122.747 120.200 0.289 0.000 2.266 122 E HA 0.336 4.686 4.350 -0.000 0.000 0.268 122 E C -1.471 175.246 176.600 0.196 0.000 0.879 122 E CA -0.688 55.858 56.400 0.243 0.000 0.762 122 E CB 2.114 31.957 29.700 0.239 0.000 1.199 122 E HN 0.539 nan 8.360 nan 0.000 0.422 123 D N 1.473 121.978 120.400 0.176 0.000 2.664 123 D HA 0.376 5.016 4.640 -0.000 0.000 0.292 123 D C -1.220 175.119 176.300 0.064 0.000 1.214 123 D CA -0.408 53.665 54.000 0.122 0.000 0.932 123 D CB 2.237 43.075 40.800 0.064 0.000 1.420 123 D HN 0.247 nan 8.370 nan 0.000 0.471 124 V N -0.504 119.385 119.914 -0.041 0.000 2.612 124 V HA 0.931 5.051 4.120 -0.000 0.000 0.301 124 V C 0.718 176.725 176.094 -0.146 0.000 1.046 124 V CA -0.681 61.449 62.300 -0.283 0.000 0.946 124 V CB 1.310 32.927 31.823 -0.344 0.000 1.003 124 V HN 0.573 nan 8.190 nan 0.000 0.459 125 G N 0.994 109.690 108.800 -0.173 0.000 2.498 125 G HA2 0.642 4.602 3.960 -0.000 0.000 0.312 125 G HA3 0.642 4.602 3.960 -0.000 0.000 0.312 125 G C -2.202 172.678 174.900 -0.033 0.000 1.230 125 G CA -0.627 44.436 45.100 -0.061 0.000 0.968 125 G HN 0.608 nan 8.290 nan 0.000 0.481 126 Y N -0.368 119.872 120.300 -0.099 0.000 2.462 126 Y HA 0.642 5.192 4.550 -0.000 0.000 0.346 126 Y C 0.304 176.162 175.900 -0.069 0.000 0.976 126 Y CA -0.565 57.483 58.100 -0.087 0.000 1.044 126 Y CB 2.622 41.046 38.460 -0.060 0.000 1.230 126 Y HN 0.770 nan 8.280 nan 0.000 0.455 127 G N 3.084 111.621 108.800 -0.438 0.000 2.530 127 G HA2 0.592 4.552 3.960 -0.000 0.000 0.316 127 G HA3 0.592 4.552 3.960 -0.000 0.000 0.316 127 G C -2.073 172.712 174.900 -0.193 0.000 1.298 127 G CA -0.619 44.344 45.100 -0.229 0.000 0.948 127 G HN 0.523 nan 8.290 nan 0.000 0.486 128 V N 0.822 120.718 119.914 -0.030 0.000 2.680 128 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 128 V C -0.097 175.992 176.094 -0.008 0.000 1.052 128 V CA -0.860 61.456 62.300 0.027 0.000 0.908 128 V CB 2.016 33.921 31.823 0.136 0.000 1.001 128 V HN 0.758 nan 8.190 nan 0.000 0.431 129 S N 3.224 118.917 115.700 -0.012 0.000 2.776 129 S HA 0.548 5.018 4.470 -0.000 0.000 0.284 129 S C -1.085 173.491 174.600 -0.040 0.000 1.160 129 S CA -0.542 57.637 58.200 -0.034 0.000 1.051 129 S CB 0.860 64.020 63.200 -0.067 0.000 1.037 129 S HN 0.827 nan 8.310 nan 0.000 0.485 130 E N 2.223 122.389 120.200 -0.058 0.000 2.218 130 E HA 0.574 4.924 4.350 -0.000 0.000 0.263 130 E C 0.580 177.016 176.600 -0.273 0.000 0.879 130 E CA -0.480 55.804 56.400 -0.193 0.000 0.762 130 E CB 1.637 31.414 29.700 0.127 0.000 1.166 130 E HN 0.926 nan 8.360 nan 0.000 0.415 131 G N 2.704 111.151 108.800 -0.589 0.000 2.259 131 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 0.306 175.123 174.900 -0.138 0.000 1.001 131 G CA -0.469 44.468 45.100 -0.273 0.000 0.627 131 G HN 0.390 nan 8.290 nan 0.000 0.501 132 L N 0.365 121.532 121.223 -0.093 0.000 2.476 132 L HA 0.337 4.677 4.340 -0.000 0.000 0.264 132 L C 1.734 178.654 176.870 0.084 0.000 1.224 132 L CA 0.147 54.989 54.840 0.003 0.000 0.821 132 L CB 0.370 42.437 42.059 0.013 0.000 1.101 132 L HN 0.065 nan 8.230 nan 0.000 0.488 133 K N -0.153 120.312 120.400 0.108 0.000 2.354 133 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 133 K C 0.441 177.235 176.600 0.322 0.000 1.038 133 K CA 0.033 56.419 56.287 0.164 0.000 1.052 133 K CB 0.700 33.244 32.500 0.074 0.000 0.861 133 K HN 0.456 nan 8.250 nan 0.000 0.535 134 S N 1.597 117.415 115.700 0.196 0.000 2.452 134 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 134 S C 0.889 175.431 174.600 -0.098 0.000 1.171 134 S CA -0.384 57.867 58.200 0.085 0.000 1.064 134 S CB 1.194 64.402 63.200 0.014 0.000 0.967 134 S HN 0.149 nan 8.310 nan 0.000 0.484 135 K N 4.223 124.379 120.400 -0.407 0.000 2.001 135 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 135 K C 2.159 178.511 176.600 -0.413 0.000 1.048 135 K CA 1.371 57.100 56.287 -0.930 0.000 0.932 135 K CB -0.494 31.426 32.500 -0.966 0.000 0.715 135 K HN 0.753 nan 8.250 nan 0.000 0.437 136 A N 1.647 124.319 122.820 -0.247 0.000 1.873 136 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 136 A C 2.064 179.572 177.584 -0.127 0.000 1.193 136 A CA 1.439 53.383 52.037 -0.155 0.000 0.629 136 A CB -0.751 18.190 19.000 -0.099 0.000 0.826 136 A HN 0.305 nan 8.150 nan 0.000 0.447 137 L N -0.152 121.010 121.223 -0.102 0.000 2.131 137 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 137 L C 2.703 179.522 176.870 -0.085 0.000 1.092 137 L CA 2.031 56.828 54.840 -0.073 0.000 0.759 137 L CB -1.477 40.557 42.059 -0.042 0.000 0.903 137 L HN 0.386 nan 8.230 nan 0.000 0.435 138 S N -0.299 115.330 115.700 -0.117 0.000 2.357 138 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 138 S C 1.896 176.416 174.600 -0.134 0.000 1.031 138 S CA 0.554 58.684 58.200 -0.115 0.000 0.982 138 S CB -0.067 63.059 63.200 -0.123 0.000 0.853 138 S HN 0.182 nan 8.310 nan 0.000 0.458 139 L N 2.079 123.202 121.223 -0.166 0.000 2.012 139 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 139 L C 2.482 179.280 176.870 -0.120 0.000 1.073 139 L CA 1.813 56.562 54.840 -0.153 0.000 0.748 139 L CB -1.310 40.654 42.059 -0.157 0.000 0.891 139 L HN 0.440 nan 8.230 nan 0.000 0.431 140 E N -0.299 119.841 120.200 -0.101 0.000 2.085 140 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 140 E C 2.284 178.842 176.600 -0.069 0.000 0.994 140 E CA 1.653 58.008 56.400 -0.075 0.000 0.801 140 E CB -0.079 29.585 29.700 -0.060 0.000 0.743 140 E HN 0.415 nan 8.360 nan 0.000 0.453 141 K N 0.052 120.409 120.400 -0.071 0.000 2.026 141 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 141 K C 2.097 178.649 176.600 -0.079 0.000 1.048 141 K CA 1.262 57.512 56.287 -0.062 0.000 0.929 141 K CB -0.230 32.237 32.500 -0.055 0.000 0.713 141 K HN 0.187 nan 8.250 nan 0.000 0.439 142 A N 1.563 124.318 122.820 -0.108 0.000 1.898 142 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 142 A C 2.092 179.581 177.584 -0.160 0.000 1.181 142 A CA 1.251 53.198 52.037 -0.150 0.000 0.620 142 A CB -0.426 18.455 19.000 -0.199 0.000 0.819 142 A HN 0.332 nan 8.150 nan 0.000 0.442 143 R N -0.047 120.372 120.500 -0.135 0.000 2.073 143 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 143 R C 2.183 178.434 176.300 -0.080 0.000 1.134 143 R CA 1.668 57.699 56.100 -0.115 0.000 0.952 143 R CB -0.357 29.890 30.300 -0.089 0.000 0.850 143 R HN 0.493 nan 8.270 nan 0.000 0.433 144 K N 0.803 121.167 120.400 -0.059 0.000 2.097 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 144 K C 1.995 178.578 176.600 -0.028 0.000 1.049 144 K CA 1.386 57.655 56.287 -0.029 0.000 0.933 144 K CB -0.015 32.475 32.500 -0.017 0.000 0.717 144 K HN 0.300 nan 8.250 nan 0.000 0.442 145 E N 0.555 120.725 120.200 -0.049 0.000 2.152 145 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 145 E C 2.016 178.583 176.600 -0.056 0.000 0.983 145 E CA 0.702 57.075 56.400 -0.044 0.000 0.818 145 E CB -0.024 29.644 29.700 -0.052 0.000 0.758 145 E HN 0.307 nan 8.360 nan 0.000 0.467 146 A N 0.973 123.733 122.820 -0.100 0.000 1.877 146 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 146 A C 2.484 180.031 177.584 -0.062 0.000 1.186 146 A CA 1.238 53.200 52.037 -0.126 0.000 0.620 146 A CB -0.699 18.172 19.000 -0.215 0.000 0.822 146 A HN 0.112 nan 8.150 nan 0.000 0.443 147 V N -0.415 119.481 119.914 -0.029 0.000 2.261 147 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 147 V C 2.751 178.874 176.094 0.048 0.000 1.047 147 V CA 2.536 64.853 62.300 0.028 0.000 1.015 147 V CB -1.354 30.503 31.823 0.057 0.000 0.642 147 V HN 0.596 nan 8.190 nan 0.000 0.446 148 T N -0.521 114.056 114.554 0.039 0.000 2.759 148 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 148 T C 1.727 176.443 174.700 0.027 0.000 1.042 148 T CA 1.898 64.024 62.100 0.042 0.000 1.140 148 T CB -0.395 68.500 68.868 0.046 0.000 0.864 148 T HN 0.590 nan 8.240 nan 0.000 0.455 149 D N 0.604 121.010 120.400 0.011 0.000 2.117 149 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 149 D C 2.307 178.614 176.300 0.012 0.000 0.987 149 D CA 1.352 55.357 54.000 0.007 0.000 0.829 149 D CB -0.624 40.175 40.800 -0.002 0.000 0.961 149 D HN 0.377 nan 8.370 nan 0.000 0.460 150 G N 0.327 109.132 108.800 0.008 0.000 2.404 150 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 150 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 150 G C 1.526 176.460 174.900 0.056 0.000 1.174 150 G CA 0.880 45.991 45.100 0.018 0.000 0.780 150 G HN 0.357 nan 8.290 nan 0.000 0.537 151 L N 0.731 121.991 121.223 0.061 0.000 2.042 151 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 151 L C 2.655 179.544 176.870 0.032 0.000 1.076 151 L CA 1.999 56.869 54.840 0.050 0.000 0.749 151 L CB -0.562 41.473 42.059 -0.040 0.000 0.893 151 L HN 0.145 nan 8.230 nan 0.000 0.432 152 K N -0.706 119.705 120.400 0.019 0.000 2.026 152 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 152 K C 2.167 178.777 176.600 0.015 0.000 1.048 152 K CA 1.734 58.028 56.287 0.010 0.000 0.929 152 K CB -0.211 32.300 32.500 0.019 0.000 0.713 152 K HN 0.361 nan 8.250 nan 0.000 0.439 153 R N 0.502 121.013 120.500 0.019 0.000 2.096 153 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 153 R C 2.424 178.731 176.300 0.012 0.000 1.127 153 R CA 1.184 57.289 56.100 0.008 0.000 0.968 153 R CB -0.400 29.904 30.300 0.007 0.000 0.861 153 R HN 0.187 nan 8.270 nan 0.000 0.440 154 A N 1.355 124.208 122.820 0.054 0.000 1.877 154 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 154 A C 2.032 179.664 177.584 0.079 0.000 1.186 154 A CA 1.129 53.218 52.037 0.087 0.000 0.620 154 A CB -0.439 18.664 19.000 0.172 0.000 0.822 154 A HN 0.102 nan 8.150 nan 0.000 0.443 155 L N 0.094 121.395 121.223 0.130 0.000 2.127 155 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 155 L C 2.527 179.482 176.870 0.143 0.000 1.089 155 L CA 1.607 56.581 54.840 0.222 0.000 0.757 155 L CB -1.120 40.989 42.059 0.083 0.000 0.899 155 L HN 0.401 nan 8.230 nan 0.000 0.434 156 R N -1.143 119.362 120.500 0.009 0.000 2.139 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 156 R C 2.152 178.381 176.300 -0.118 0.000 1.145 156 R CA 1.465 57.535 56.100 -0.050 0.000 0.976 156 R CB -0.527 29.730 30.300 -0.072 0.000 0.866 156 R HN 0.338 nan 8.270 nan 0.000 0.449 157 S N 0.521 116.063 115.700 -0.264 0.000 2.440 157 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 157 S C 1.416 175.693 174.600 -0.537 0.000 1.010 157 S CA 1.126 58.974 58.200 -0.586 0.000 0.972 157 S CB -0.217 62.265 63.200 -1.197 0.000 0.774 157 S HN 0.270 nan 8.310 nan 0.000 0.501 158 F N 1.341 121.240 119.950 -0.086 0.000 2.456 158 F HA 0.283 4.810 4.527 -0.000 0.000 0.298 158 F C 1.609 177.400 175.800 -0.014 0.000 1.104 158 F CA 0.496 58.524 58.000 0.047 0.000 1.435 158 F CB 0.114 39.238 39.000 0.207 0.000 1.078 158 F HN 0.343 nan 8.300 nan 0.000 0.546 159 G N -0.823 108.021 108.800 0.074 0.000 2.356 159 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.300 159 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.300 159 G C -0.219 174.635 174.900 -0.078 0.000 1.331 159 G CA -0.589 44.504 45.100 -0.012 0.000 0.905 159 G HN -0.173 nan 8.290 nan 0.000 0.587 160 N N 0.003 118.635 118.700 -0.114 0.000 2.084 160 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 160 N C 2.612 178.002 175.510 -0.199 0.000 1.030 160 N CA 1.875 54.820 53.050 -0.175 0.000 0.849 160 N CB -0.481 37.897 38.487 -0.182 0.000 1.012 160 N HN 0.884 nan 8.380 nan 0.000 0.423 161 A N 0.498 123.209 122.820 -0.182 0.000 2.131 161 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 161 A C 1.628 179.059 177.584 -0.255 0.000 1.158 161 A CA 0.907 52.805 52.037 -0.231 0.000 0.665 161 A CB -0.161 18.708 19.000 -0.218 0.000 0.795 161 A HN 0.165 nan 8.150 nan 0.000 0.460 162 L N -1.889 119.228 121.223 -0.178 0.000 2.910 162 L HA 0.287 4.627 4.340 -0.000 0.000 0.252 162 L C 1.396 178.188 176.870 -0.130 0.000 1.195 162 L CA 1.253 56.004 54.840 -0.148 0.000 1.003 162 L CB -0.475 41.565 42.059 -0.033 0.000 1.328 162 L HN 0.605 nan 8.230 nan 0.000 0.540 163 G N 0.103 108.803 108.800 -0.167 0.000 2.229 163 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.189 163 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.189 163 G C 1.002 175.814 174.900 -0.147 0.000 1.000 163 G CA 0.308 45.320 45.100 -0.147 0.000 0.663 163 G HN 0.370 nan 8.290 nan 0.000 0.493 164 N N 0.484 119.094 118.700 -0.149 0.000 2.443 164 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 164 N C 2.470 177.864 175.510 -0.193 0.000 1.037 164 N CA 1.933 54.897 53.050 -0.144 0.000 0.896 164 N CB -0.296 38.115 38.487 -0.126 0.000 0.959 164 N HN 0.816 nan 8.380 nan 0.000 0.442 165 C N -0.432 118.680 119.300 -0.313 0.000 2.457 165 C HA 0.123 4.583 4.460 -0.000 0.000 0.278 165 C C 2.493 177.229 174.990 -0.424 0.000 1.309 165 C CA -0.536 58.180 59.018 -0.503 0.000 1.735 165 C CB -1.452 25.701 27.740 -0.978 0.000 1.992 165 C HN 0.352 nan 8.230 nan 0.000 0.493 166 I N 2.617 123.007 120.570 -0.300 0.000 2.354 166 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 166 I C 1.845 177.997 176.117 0.058 0.000 1.111 166 I CA 1.935 63.213 61.300 -0.037 0.000 1.390 166 I CB -0.386 37.607 38.000 -0.011 0.000 1.072 166 I HN 0.546 nan 8.210 nan 0.000 0.441 167 L N -1.722 119.507 121.223 0.010 0.000 2.808 167 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 167 L C 0.408 177.305 176.870 0.046 0.000 1.153 167 L CA 0.032 54.895 54.840 0.039 0.000 0.956 167 L CB -1.410 40.658 42.059 0.015 0.000 1.270 167 L HN -0.019 nan 8.230 nan 0.000 0.528 168 D N 1.917 122.349 120.400 0.053 0.000 2.374 168 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 168 D C 1.072 177.448 176.300 0.126 0.000 1.229 168 D CA 0.192 54.233 54.000 0.067 0.000 0.895 168 D CB 1.111 41.935 40.800 0.039 0.000 1.046 168 D HN 0.160 nan 8.370 nan 0.000 0.498 169 K N 2.130 122.577 120.400 0.078 0.000 2.173 169 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 169 K C 0.998 177.635 176.600 0.062 0.000 1.046 169 K CA 1.301 57.627 56.287 0.065 0.000 0.929 169 K CB 0.223 32.746 32.500 0.038 0.000 0.720 169 K HN 0.470 nan 8.250 nan 0.000 0.453 170 D N -0.307 120.135 120.400 0.071 0.000 2.183 170 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 170 D C 1.722 178.069 176.300 0.079 0.000 0.969 170 D CA 0.904 54.938 54.000 0.057 0.000 0.842 170 D CB -0.082 40.749 40.800 0.051 0.000 0.957 170 D HN 0.282 nan 8.370 nan 0.000 0.484 171 Y N 1.634 121.930 120.300 -0.008 0.000 2.220 171 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 171 Y C 2.159 178.055 175.900 -0.006 0.000 1.129 171 Y CA 0.993 59.088 58.100 -0.009 0.000 1.161 171 Y CB -0.396 38.056 38.460 -0.013 0.000 0.997 171 Y HN -0.169 nan 8.280 nan 0.000 0.522 172 L N 0.118 121.322 121.223 -0.032 0.000 2.046 172 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 172 L C 2.766 179.546 176.870 -0.150 0.000 1.077 172 L CA 1.794 56.555 54.840 -0.132 0.000 0.747 172 L CB -0.579 41.496 42.059 0.027 0.000 0.896 172 L HN 0.168 nan 8.230 nan 0.000 0.432 173 R N 0.132 120.586 120.500 -0.076 0.000 2.080 173 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 173 R C 2.543 178.788 176.300 -0.091 0.000 1.137 173 R CA 1.948 58.012 56.100 -0.061 0.000 0.943 173 R CB -0.299 29.986 30.300 -0.026 0.000 0.846 173 R HN 0.353 nan 8.270 nan 0.000 0.431 174 S N -0.283 115.351 115.700 -0.109 0.000 2.555 174 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 174 S C 1.827 176.327 174.600 -0.167 0.000 0.978 174 S CA 0.453 58.587 58.200 -0.110 0.000 0.934 174 S CB -0.084 63.070 63.200 -0.076 0.000 0.766 174 S HN 0.396 nan 8.310 nan 0.000 0.533 175 L N 0.977 122.043 121.223 -0.262 0.000 2.162 175 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 175 L C 2.516 179.291 176.870 -0.158 0.000 1.086 175 L CA 0.707 55.379 54.840 -0.282 0.000 0.778 175 L CB -0.472 41.327 42.059 -0.434 0.000 0.928 175 L HN 0.382 nan 8.230 nan 0.000 0.446 176 N N 0.625 119.249 118.700 -0.127 0.000 2.223 176 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 176 N C 1.030 176.503 175.510 -0.062 0.000 1.016 176 N CA 1.074 54.077 53.050 -0.079 0.000 0.863 176 N CB 0.050 38.501 38.487 -0.060 0.000 0.983 176 N HN 0.314 nan 8.380 nan 0.000 0.429 177 K N 0.675 121.037 120.400 -0.064 0.000 2.630 177 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 177 K C -0.074 176.498 176.600 -0.047 0.000 1.024 177 K CA 0.127 56.385 56.287 -0.048 0.000 1.157 177 K CB 0.140 32.614 32.500 -0.043 0.000 0.899 177 K HN 0.122 nan 8.250 nan 0.000 0.501 178 L N 1.473 122.663 121.223 -0.054 0.000 2.334 178 L HA 0.364 4.704 4.340 -0.000 0.000 0.276 178 L C -2.289 174.558 176.870 -0.039 0.000 1.014 178 L CA -2.477 52.334 54.840 -0.047 0.000 0.815 178 L CB 1.412 43.436 42.059 -0.058 0.000 1.268 178 L HN -0.127 nan 8.230 nan 0.000 0.428 179 P HA 0.139 nan 4.420 nan 0.000 0.271 179 P C -0.918 176.366 177.300 -0.027 0.000 1.226 179 P CA -0.608 62.477 63.100 -0.025 0.000 0.765 179 P CB 0.415 32.102 31.700 -0.021 0.000 0.835 180 R N 2.544 123.029 120.500 -0.025 0.000 2.500 180 R HA -0.115 4.225 4.340 -0.000 0.000 0.280 180 R C -0.305 175.979 176.300 -0.026 0.000 0.977 180 R CA 0.448 56.533 56.100 -0.025 0.000 1.078 180 R CB -0.547 29.741 30.300 -0.020 0.000 0.869 180 R HN 0.579 nan 8.270 nan 0.000 0.430 181 Q N 2.280 122.063 119.800 -0.028 0.000 2.305 181 Q HA 0.444 4.784 4.340 -0.000 0.000 0.271 181 Q C -0.898 175.085 176.000 -0.028 0.000 1.046 181 Q CA -1.166 54.619 55.803 -0.030 0.000 0.798 181 Q CB 1.766 30.482 28.738 -0.037 0.000 1.286 181 Q HN 0.634 nan 8.270 nan 0.000 0.435 182 L N 0.726 121.934 121.223 -0.025 0.000 2.315 182 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 182 L C -1.886 174.969 176.870 -0.025 0.000 1.089 182 L CA -2.036 52.791 54.840 -0.022 0.000 0.833 182 L CB -0.404 41.645 42.059 -0.018 0.000 1.170 182 L HN 0.539 nan 8.230 nan 0.000 0.442 183 P HA -0.056 nan 4.420 nan 0.000 0.255 183 P C 0.149 177.434 177.300 -0.025 0.000 1.151 183 P CA 0.192 63.277 63.100 -0.025 0.000 0.767 183 P CB 0.807 32.498 31.700 -0.016 0.000 0.736 184 L N 2.725 123.928 121.223 -0.033 0.000 2.472 184 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 184 L C 1.115 177.972 176.870 -0.022 0.000 1.254 184 L CA 0.178 55.000 54.840 -0.030 0.000 0.823 184 L CB 0.339 42.373 42.059 -0.040 0.000 1.096 184 L HN 0.356 nan 8.230 nan 0.000 0.521 185 E N 1.351 121.540 120.200 -0.019 0.000 2.146 185 E HA 0.213 4.563 4.350 -0.000 0.000 0.282 185 E C -0.907 175.685 176.600 -0.014 0.000 0.989 185 E CA -0.473 55.919 56.400 -0.015 0.000 0.799 185 E CB 1.631 31.323 29.700 -0.013 0.000 1.088 185 E HN 0.198 nan 8.360 nan 0.000 0.397 186 V N 3.752 123.659 119.914 -0.012 0.000 2.439 186 V HA -0.025 4.095 4.120 -0.000 0.000 0.271 186 V C 0.429 176.518 176.094 -0.008 0.000 1.040 186 V CA -0.379 61.915 62.300 -0.010 0.000 1.002 186 V CB 0.801 32.618 31.823 -0.011 0.000 1.000 186 V HN 0.475 nan 8.190 nan 0.000 0.477 187 D N 4.621 125.017 120.400 -0.007 0.000 2.312 187 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 187 D C 0.443 176.740 176.300 -0.004 0.000 1.150 187 D CA -0.006 53.990 54.000 -0.005 0.000 0.870 187 D CB 1.195 41.992 40.800 -0.004 0.000 1.153 187 D HN 0.443 nan 8.370 nan 0.000 0.457 188 L N 3.365 124.585 121.223 -0.005 0.000 2.769 188 L HA 0.069 4.409 4.340 -0.000 0.000 0.240 188 L C 1.731 178.599 176.870 -0.003 0.000 1.163 188 L CA -0.092 54.745 54.840 -0.004 0.000 0.962 188 L CB 0.074 42.130 42.059 -0.006 0.000 1.258 188 L HN 0.425 nan 8.230 nan 0.000 0.513 189 T N 0.223 114.775 114.554 -0.003 0.000 2.580 189 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 189 T C 1.457 176.156 174.700 -0.002 0.000 1.063 189 T CA 1.539 63.638 62.100 -0.002 0.000 1.170 189 T CB -0.101 68.766 68.868 -0.002 0.000 0.863 189 T HN 0.258 nan 8.240 nan 0.000 0.418 190 K N 1.555 121.955 120.400 -0.001 0.000 2.551 190 K HA 0.454 4.774 4.320 -0.000 0.000 0.204 190 K C 0.438 177.038 176.600 -0.000 0.000 1.033 190 K CA -0.515 55.772 56.287 0.000 0.000 1.187 190 K CB 0.049 32.550 32.500 0.002 0.000 0.900 190 K HN 0.316 nan 8.250 nan 0.000 0.499 191 A N 1.823 124.642 122.820 -0.001 0.000 2.466 191 A HA -0.001 4.319 4.320 -0.000 0.000 0.238 191 A C 0.075 177.658 177.584 -0.003 0.000 1.074 191 A CA -0.076 51.960 52.037 -0.002 0.000 0.774 191 A CB 0.204 19.202 19.000 -0.003 0.000 1.015 191 A HN 0.283 nan 8.150 nan 0.000 0.498 192 K N 0.653 121.051 120.400 -0.003 0.000 2.322 192 K HA 0.263 4.583 4.320 -0.000 0.000 0.283 192 K C 0.163 176.759 176.600 -0.006 0.000 1.042 192 K CA -0.017 56.267 56.287 -0.005 0.000 0.958 192 K CB 0.292 32.788 32.500 -0.006 0.000 0.984 192 K HN 0.686 nan 8.250 nan 0.000 0.473 193 R N 2.152 122.648 120.500 -0.006 0.000 2.549 193 R HA 0.145 4.485 4.340 -0.000 0.000 0.344 193 R C -0.320 175.975 176.300 -0.008 0.000 0.979 193 R CA -0.092 56.004 56.100 -0.007 0.000 1.140 193 R CB 1.060 31.357 30.300 -0.006 0.000 1.377 193 R HN 0.567 nan 8.270 nan 0.000 0.541 194 Q N -0.676 119.119 119.800 -0.008 0.000 2.421 194 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 194 Q C -0.531 175.462 176.000 -0.011 0.000 1.085 194 Q CA -0.748 55.049 55.803 -0.010 0.000 0.807 194 Q CB 2.166 30.898 28.738 -0.010 0.000 1.405 194 Q HN -0.097 nan 8.270 nan 0.000 0.419 195 D N 0.267 120.660 120.400 -0.012 0.000 2.097 195 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 195 D C 0.522 176.813 176.300 -0.015 0.000 0.984 195 D CA 0.821 54.813 54.000 -0.014 0.000 0.826 195 D CB 0.232 41.024 40.800 -0.013 0.000 0.973 195 D HN 0.236 nan 8.370 nan 0.000 0.460 196 L N 2.178 123.393 121.223 -0.015 0.000 2.584 196 L HA -0.034 4.306 4.340 -0.000 0.000 0.272 196 L C 0.101 176.962 176.870 -0.015 0.000 1.195 196 L CA 0.875 55.706 54.840 -0.015 0.000 0.920 196 L CB 0.174 42.224 42.059 -0.016 0.000 1.173 196 L HN -0.041 nan 8.230 nan 0.000 0.489 197 E N 7.466 127.656 120.200 -0.015 0.000 2.121 197 E HA 0.260 4.610 4.350 -0.000 0.000 0.255 197 E C -1.758 174.836 176.600 -0.010 0.000 0.906 197 E CA -1.722 54.670 56.400 -0.014 0.000 0.745 197 E CB 1.460 31.148 29.700 -0.020 0.000 1.155 197 E HN 0.429 nan 8.360 nan 0.000 0.424 198 P HA -0.155 nan 4.420 nan 0.000 0.217 198 P C 1.492 178.794 177.300 0.002 0.000 1.150 198 P CA 1.115 64.211 63.100 -0.006 0.000 0.832 198 P CB 0.329 32.025 31.700 -0.007 0.000 0.787 199 S N -0.879 114.823 115.700 0.004 0.000 2.370 199 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 199 S C 2.004 176.615 174.600 0.017 0.000 1.033 199 S CA 1.544 59.751 58.200 0.012 0.000 1.011 199 S CB -1.805 61.402 63.200 0.011 0.000 0.852 199 S HN -0.043 nan 8.310 nan 0.000 0.457 200 V N 2.242 122.162 119.914 0.010 0.000 2.270 200 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 200 V C 2.884 178.993 176.094 0.025 0.000 1.043 200 V CA 2.138 64.446 62.300 0.012 0.000 1.014 200 V CB -1.036 30.782 31.823 -0.008 0.000 0.645 200 V HN 0.445 nan 8.190 nan 0.000 0.447 201 E N 0.382 120.592 120.200 0.016 0.000 2.171 201 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 201 E C 2.098 178.725 176.600 0.044 0.000 0.997 201 E CA 1.697 58.109 56.400 0.021 0.000 0.810 201 E CB -0.171 29.526 29.700 -0.006 0.000 0.738 201 E HN 0.670 nan 8.360 nan 0.000 0.467 202 E N -0.681 119.543 120.200 0.040 0.000 2.008 202 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 202 E C 2.059 178.711 176.600 0.087 0.000 0.986 202 E CA 0.847 57.282 56.400 0.058 0.000 0.807 202 E CB -0.282 29.442 29.700 0.039 0.000 0.766 202 E HN 0.338 nan 8.360 nan 0.000 0.450 203 A N 1.567 124.426 122.820 0.066 0.000 1.948 203 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 203 A C 2.089 179.719 177.584 0.077 0.000 1.177 203 A CA 1.571 53.647 52.037 0.065 0.000 0.636 203 A CB -0.542 18.491 19.000 0.056 0.000 0.815 203 A HN 0.097 nan 8.150 nan 0.000 0.449 204 R N -2.311 118.242 120.500 0.087 0.000 2.073 204 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 204 R C 1.878 178.257 176.300 0.131 0.000 1.134 204 R CA 1.748 57.906 56.100 0.096 0.000 0.952 204 R CB -0.434 29.923 30.300 0.096 0.000 0.850 204 R HN 0.605 nan 8.270 nan 0.000 0.433 205 Y N 1.448 121.754 120.300 0.010 0.000 2.680 205 Y HA -0.105 4.445 4.550 -0.000 0.000 0.303 205 Y C 1.048 176.954 175.900 0.010 0.000 1.166 205 Y CA 1.020 59.125 58.100 0.009 0.000 1.344 205 Y CB -0.049 38.415 38.460 0.006 0.000 1.002 205 Y HN 0.154 nan 8.280 nan 0.000 0.537 206 N N -1.902 116.832 118.700 0.056 0.000 2.356 206 N HA -0.055 4.685 4.740 -0.000 0.000 0.178 206 N C 1.934 177.425 175.510 -0.031 0.000 1.075 206 N CA 0.973 54.025 53.050 0.004 0.000 0.889 206 N CB -0.199 38.311 38.487 0.038 0.000 0.999 206 N HN 0.349 nan 8.380 nan 0.000 0.464 207 S N -0.802 114.883 115.700 -0.025 0.000 2.388 207 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 207 S C 1.874 176.437 174.600 -0.063 0.000 1.034 207 S CA 0.306 58.491 58.200 -0.025 0.000 0.963 207 S CB -0.712 62.491 63.200 0.004 0.000 0.827 207 S HN 0.260 nan 8.310 nan 0.000 0.481 208 C N 2.352 121.586 119.300 -0.109 0.000 2.526 208 C HA 0.400 4.860 4.460 -0.000 0.000 0.286 208 C C 1.410 176.282 174.990 -0.198 0.000 1.416 208 C CA -0.360 58.569 59.018 -0.148 0.000 1.671 208 C CB -2.043 25.586 27.740 -0.186 0.000 1.650 208 C HN 0.445 nan 8.230 nan 0.000 0.590 209 R N 0.000 120.402 120.500 -0.163 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 209 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535