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_J 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 0.000 176.846 176.870 -0.040 0.000 1.165 24 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 24 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 25 C N -1.893 117.394 119.300 -0.022 0.000 2.574 25 C HA 0.501 4.961 4.460 -0.000 0.000 0.335 25 C C 1.168 176.160 174.990 0.003 0.000 1.493 25 C CA -0.954 58.070 59.018 0.011 0.000 2.217 25 C CB -0.188 27.572 27.740 0.033 0.000 2.056 25 C HN 0.374 nan 8.230 nan 0.000 0.607 26 F N 1.471 121.382 119.950 -0.065 0.000 2.607 26 F HA 0.421 4.948 4.527 -0.000 0.000 0.374 26 F C 1.515 177.279 175.800 -0.059 0.000 1.104 26 F CA 2.129 60.085 58.000 -0.073 0.000 1.296 26 F CB 0.085 39.040 39.000 -0.075 0.000 1.085 26 F HN 1.270 nan 8.300 nan 0.000 0.584 27 G N 3.980 112.356 108.800 -0.707 0.000 2.195 27 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 27 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 27 G C 0.607 175.378 174.900 -0.214 0.000 0.984 27 G CA 0.461 45.347 45.100 -0.357 0.000 0.633 27 G HN 0.647 nan 8.290 nan 0.000 0.525 28 Q N -0.761 118.915 119.800 -0.206 0.000 2.118 28 Q HA 0.353 4.693 4.340 -0.000 0.000 0.219 28 Q C 0.794 176.700 176.000 -0.157 0.000 0.794 28 Q CA -0.197 55.523 55.803 -0.138 0.000 1.035 28 Q CB 1.021 29.709 28.738 -0.082 0.000 1.177 28 Q HN 0.522 nan 8.270 nan 0.000 0.478 29 C N 1.247 120.404 119.300 -0.238 0.000 2.500 29 C HA 0.339 4.799 4.460 -0.000 0.000 0.367 29 C C 0.273 175.118 174.990 -0.243 0.000 1.283 29 C CA -0.202 58.669 59.018 -0.245 0.000 2.456 29 C CB 0.778 28.311 27.740 -0.346 0.000 2.457 29 C HN 0.402 nan 8.230 nan 0.000 0.632 30 Q N 0.119 119.796 119.800 -0.204 0.000 2.323 30 Q HA 0.381 4.721 4.340 -0.000 0.000 0.271 30 Q C -1.747 174.179 176.000 -0.123 0.000 1.048 30 Q CA -0.429 55.296 55.803 -0.130 0.000 0.792 30 Q CB 1.163 29.866 28.738 -0.058 0.000 1.280 30 Q HN 0.749 nan 8.270 nan 0.000 0.441 31 Y N 1.381 121.684 120.300 0.005 0.000 2.511 31 Y HA 0.029 4.579 4.550 -0.000 0.000 0.332 31 Y C 1.165 177.096 175.900 0.052 0.000 1.177 31 Y CA 0.523 58.654 58.100 0.050 0.000 1.422 31 Y CB 0.924 39.457 38.460 0.122 0.000 1.271 31 Y HN 0.537 nan 8.280 nan 0.000 0.550 32 T N -0.558 114.133 114.554 0.228 0.000 2.899 32 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 32 T C 1.250 176.067 174.700 0.196 0.000 1.033 32 T CA -0.395 61.795 62.100 0.150 0.000 1.084 32 T CB 1.446 70.380 68.868 0.110 0.000 0.979 32 T HN 0.800 nan 8.240 nan 0.000 0.532 33 A N 0.872 123.779 122.820 0.144 0.000 1.948 33 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 33 A C 2.312 180.006 177.584 0.185 0.000 1.177 33 A CA 1.974 54.117 52.037 0.176 0.000 0.636 33 A CB -1.070 17.996 19.000 0.110 0.000 0.815 33 A HN 1.032 nan 8.150 nan 0.000 0.449 34 E N -0.723 119.550 120.200 0.121 0.000 2.051 34 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 34 E C 2.103 178.746 176.600 0.070 0.000 0.991 34 E CA 1.358 57.807 56.400 0.080 0.000 0.799 34 E CB -0.138 29.598 29.700 0.060 0.000 0.748 34 E HN 0.780 nan 8.360 nan 0.000 0.449 35 E N -0.581 119.691 120.200 0.119 0.000 2.072 35 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 35 E C 2.026 178.641 176.600 0.026 0.000 0.985 35 E CA 1.001 57.469 56.400 0.114 0.000 0.801 35 E CB -0.252 29.599 29.700 0.252 0.000 0.750 35 E HN 0.324 nan 8.360 nan 0.000 0.452 36 Y N 1.573 121.874 120.300 0.001 0.000 2.097 36 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 36 Y C 2.308 178.152 175.900 -0.094 0.000 1.152 36 Y CA 2.402 60.431 58.100 -0.119 0.000 1.136 36 Y CB -0.581 37.862 38.460 -0.028 0.000 0.975 36 Y HN 0.058 nan 8.280 nan 0.000 0.498 37 Q N 0.141 119.704 119.800 -0.394 0.000 2.084 37 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 37 Q C 2.380 178.179 176.000 -0.336 0.000 0.978 37 Q CA 1.673 57.215 55.803 -0.435 0.000 0.844 37 Q CB -0.410 28.277 28.738 -0.086 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 A N 0.673 123.369 122.820 -0.207 0.000 1.902 38 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 38 A C 1.964 179.419 177.584 -0.214 0.000 1.181 38 A CA 1.295 53.235 52.037 -0.162 0.000 0.623 38 A CB -0.564 18.379 19.000 -0.095 0.000 0.818 38 A HN 0.462 nan 8.150 nan 0.000 0.443 39 I N -1.217 119.188 120.570 -0.275 0.000 2.286 39 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 39 I C 2.756 178.690 176.117 -0.305 0.000 1.104 39 I CA 0.920 62.044 61.300 -0.294 0.000 1.397 39 I CB -0.310 37.505 38.000 -0.308 0.000 1.072 39 I HN 0.301 nan 8.210 nan 0.000 0.417 40 Q N 1.350 120.888 119.800 -0.436 0.000 2.077 40 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 40 Q C 2.152 178.018 176.000 -0.223 0.000 0.989 40 Q CA 1.859 57.447 55.803 -0.358 0.000 0.853 40 Q CB -0.130 28.275 28.738 -0.555 0.000 0.907 40 Q HN 0.493 nan 8.270 nan 0.000 0.418 41 K N -0.359 119.907 120.400 -0.224 0.000 2.001 41 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 41 K C 2.082 178.600 176.600 -0.137 0.000 1.048 41 K CA 1.137 57.334 56.287 -0.150 0.000 0.932 41 K CB -0.268 32.154 32.500 -0.131 0.000 0.715 41 K HN 0.159 nan 8.250 nan 0.000 0.437 42 A N 1.456 124.181 122.820 -0.157 0.000 1.986 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 42 A C 2.078 179.564 177.584 -0.164 0.000 1.171 42 A CA 1.400 53.344 52.037 -0.155 0.000 0.640 42 A CB -0.747 18.146 19.000 -0.179 0.000 0.811 42 A HN 0.201 nan 8.150 nan 0.000 0.451 43 L N -1.282 119.839 121.223 -0.169 0.000 2.275 43 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 43 L C 2.722 179.523 176.870 -0.115 0.000 1.119 43 L CA 0.832 55.585 54.840 -0.145 0.000 0.790 43 L CB -0.379 41.621 42.059 -0.097 0.000 0.919 43 L HN 0.379 nan 8.230 nan 0.000 0.443 44 R N -0.094 120.344 120.500 -0.104 0.000 2.115 44 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 44 R C 0.578 176.823 176.300 -0.092 0.000 1.111 44 R CA 0.325 56.372 56.100 -0.087 0.000 0.976 44 R CB -0.180 30.077 30.300 -0.072 0.000 0.870 44 R HN 0.484 nan 8.270 nan 0.000 0.445 45 Q N 1.485 121.226 119.800 -0.097 0.000 2.333 45 Q HA -0.023 4.317 4.340 -0.000 0.000 0.299 45 Q C -0.181 175.753 176.000 -0.110 0.000 1.067 45 Q CA 0.565 56.316 55.803 -0.086 0.000 0.943 45 Q CB 0.470 29.157 28.738 -0.086 0.000 1.233 45 Q HN 0.079 nan 8.270 nan 0.000 0.401 46 R N 1.954 122.410 120.500 -0.073 0.000 2.532 46 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 46 R C -0.112 176.169 176.300 -0.031 0.000 1.032 46 R CA -0.590 55.448 56.100 -0.103 0.000 1.089 46 R CB 0.480 30.793 30.300 0.022 0.000 1.098 46 R HN 0.539 nan 8.270 nan 0.000 0.526 47 L N -0.335 120.867 121.223 -0.036 0.000 2.343 47 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 47 L C 0.932 177.955 176.870 0.255 0.000 1.056 47 L CA -0.981 53.879 54.840 0.033 0.000 0.804 47 L CB 0.747 42.649 42.059 -0.261 0.000 1.203 47 L HN 0.591 nan 8.230 nan 0.000 0.440 48 G N 1.209 110.180 108.800 0.285 0.000 2.716 48 G HA2 0.242 4.202 3.960 -0.000 0.000 0.251 48 G HA3 0.242 4.202 3.960 -0.000 0.000 0.251 48 G C -1.806 173.204 174.900 0.183 0.000 1.224 48 G CA -0.866 44.356 45.100 0.203 0.000 0.891 48 G HN 0.587 nan 8.290 nan 0.000 0.561 49 P HA -0.066 nan 4.420 nan 0.000 0.220 49 P C 1.642 178.931 177.300 -0.019 0.000 1.148 49 P CA 1.126 64.232 63.100 0.009 0.000 0.803 49 P CB 0.178 31.861 31.700 -0.027 0.000 0.782 50 E N -1.330 118.830 120.200 -0.067 0.000 2.463 50 E HA -0.182 4.168 4.350 -0.000 0.000 0.201 50 E C 1.034 177.451 176.600 -0.305 0.000 1.045 50 E CA 1.219 57.501 56.400 -0.196 0.000 0.872 50 E CB -1.009 28.530 29.700 -0.268 0.000 0.797 50 E HN 0.427 nan 8.360 nan 0.000 0.538 51 Y N 0.620 120.895 120.300 -0.041 0.000 2.522 51 Y HA 0.157 4.707 4.550 -0.000 0.000 0.277 51 Y C 1.208 177.048 175.900 -0.099 0.000 1.104 51 Y CA -0.379 57.682 58.100 -0.064 0.000 1.260 51 Y CB 0.537 38.970 38.460 -0.045 0.000 1.151 51 Y HN -0.088 nan 8.280 nan 0.000 0.539 52 I N 1.435 122.046 120.570 0.069 0.000 2.441 52 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 52 I C 0.440 176.467 176.117 -0.149 0.000 1.049 52 I CA -0.267 61.012 61.300 -0.036 0.000 1.381 52 I CB 0.363 38.373 38.000 0.017 0.000 1.409 52 I HN 0.020 nan 8.210 nan 0.000 0.523 53 S N 4.165 119.665 115.700 -0.334 0.000 2.704 53 S HA 0.914 5.384 4.470 -0.000 0.000 0.296 53 S C -0.374 173.977 174.600 -0.416 0.000 1.138 53 S CA -0.677 57.291 58.200 -0.385 0.000 0.875 53 S CB 2.288 65.208 63.200 -0.465 0.000 1.151 53 S HN 0.716 nan 8.310 nan 0.000 0.500 54 S N -0.356 115.252 115.700 -0.153 0.000 2.607 54 S HA 0.882 5.352 4.470 -0.000 0.000 0.273 54 S C -0.942 173.805 174.600 0.245 0.000 1.148 54 S CA -1.216 57.039 58.200 0.092 0.000 0.833 54 S CB 1.678 64.908 63.200 0.051 0.000 1.130 54 S HN 1.235 nan 8.310 nan 0.000 0.470 55 R N -0.257 120.401 120.500 0.264 0.000 2.831 55 R HA 0.695 5.035 4.340 -0.000 0.000 0.266 55 R C -1.268 175.095 176.300 0.105 0.000 1.051 55 R CA -1.125 55.081 56.100 0.176 0.000 0.943 55 R CB 0.819 31.212 30.300 0.154 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.467 56 M N 1.878 121.521 119.600 0.071 0.000 2.084 56 M HA 0.388 4.868 4.480 -0.000 0.000 0.351 56 M C -0.172 176.154 176.300 0.042 0.000 1.240 56 M CA -0.724 54.607 55.300 0.051 0.000 1.083 56 M CB 1.015 33.640 32.600 0.042 0.000 1.593 56 M HN 0.887 nan 8.290 nan 0.000 0.463 57 A N 3.005 125.849 122.820 0.040 0.000 2.346 57 A HA 0.570 4.890 4.320 -0.000 0.000 0.252 57 A C 1.359 178.961 177.584 0.030 0.000 1.089 57 A CA 0.170 52.227 52.037 0.032 0.000 0.797 57 A CB -0.120 18.899 19.000 0.031 0.000 1.047 57 A HN 0.985 nan 8.150 nan 0.000 0.494 58 G N 0.383 109.200 108.800 0.029 0.000 2.442 58 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.219 58 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.219 58 G C 1.164 176.078 174.900 0.024 0.000 1.141 58 G CA 1.103 46.221 45.100 0.029 0.000 0.763 58 G HN 1.334 nan 8.290 nan 0.000 0.554 59 G N 0.063 108.876 108.800 0.021 0.000 3.186 59 G HA2 0.378 4.338 3.960 -0.000 0.000 0.214 59 G HA3 0.378 4.338 3.960 -0.000 0.000 0.214 59 G C 1.194 176.104 174.900 0.018 0.000 1.222 59 G CA 0.445 45.556 45.100 0.017 0.000 0.921 59 G HN 1.323 nan 8.290 nan 0.000 0.504 60 G N -0.123 108.690 108.800 0.021 0.000 2.305 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 60 G C 0.125 175.038 174.900 0.021 0.000 1.036 60 G CA 0.572 45.684 45.100 0.021 0.000 0.887 60 G HN 1.064 nan 8.290 nan 0.000 0.505 61 Q N -1.146 118.669 119.800 0.025 0.000 2.347 61 Q HA 0.660 5.000 4.340 -0.000 0.000 0.271 61 Q C -0.093 175.928 176.000 0.035 0.000 1.064 61 Q CA -1.243 54.576 55.803 0.026 0.000 0.800 61 Q CB 2.093 30.845 28.738 0.023 0.000 1.304 61 Q HN 0.175 nan 8.270 nan 0.000 0.438 62 K N 1.548 121.970 120.400 0.036 0.000 2.489 62 K HA 0.188 4.508 4.320 -0.000 0.000 0.278 62 K C -1.137 175.500 176.600 0.060 0.000 1.000 62 K CA 0.028 56.343 56.287 0.047 0.000 1.012 62 K CB 0.595 33.116 32.500 0.035 0.000 0.903 62 K HN 0.535 nan 8.250 nan 0.000 0.485 63 V N 5.001 124.970 119.914 0.091 0.000 2.525 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.299 63 V C -0.423 175.784 176.094 0.189 0.000 1.034 63 V CA -1.004 61.366 62.300 0.117 0.000 0.863 63 V CB 1.486 33.372 31.823 0.105 0.000 0.999 63 V HN 0.908 nan 8.190 nan 0.000 0.423 64 C N 5.426 124.821 119.300 0.159 0.000 2.405 64 C HA 0.889 5.349 4.460 -0.000 0.000 0.365 64 C C -0.262 174.875 174.990 0.244 0.000 1.233 64 C CA -0.541 58.565 59.018 0.146 0.000 2.230 64 C CB 0.047 27.837 27.740 0.084 0.000 2.443 64 C HN 0.955 nan 8.230 nan 0.000 0.556 65 Y N -0.441 119.887 120.300 0.046 0.000 2.741 65 Y HA 0.763 5.313 4.550 -0.000 0.000 0.339 65 Y C -1.469 174.452 175.900 0.036 0.000 1.226 65 Y CA -1.492 56.630 58.100 0.036 0.000 1.072 65 Y CB 0.379 38.856 38.460 0.028 0.000 1.331 65 Y HN 0.494 nan 8.280 nan 0.000 0.453 66 I N 2.153 122.782 120.570 0.097 0.000 2.441 66 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 66 I C -0.526 175.661 176.117 0.118 0.000 0.994 66 I CA -0.903 60.394 61.300 -0.004 0.000 1.144 66 I CB 1.838 39.843 38.000 0.009 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.512 123.712 120.200 0.001 0.000 2.344 67 E HA 0.095 4.445 4.350 -0.000 0.000 0.270 67 E C 1.095 177.668 176.600 -0.045 0.000 1.021 67 E CA 0.040 56.476 56.400 0.059 0.000 0.887 67 E CB 1.214 30.899 29.700 -0.024 0.000 0.997 67 E HN 0.867 nan 8.360 nan 0.000 0.429 68 G N 3.537 112.379 108.800 0.069 0.000 2.556 68 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 68 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 68 G C 1.285 176.214 174.900 0.048 0.000 1.156 68 G CA 1.536 46.674 45.100 0.063 0.000 0.766 68 G HN 0.860 nan 8.290 nan 0.000 0.583 69 H N 0.300 119.424 119.070 0.090 0.000 2.457 69 H HA 0.059 4.615 4.556 -0.000 0.000 0.297 69 H C 2.349 177.731 175.328 0.089 0.000 1.092 69 H CA 1.198 57.298 56.048 0.088 0.000 1.309 69 H CB -0.309 29.499 29.762 0.077 0.000 1.382 69 H HN 0.312 nan 8.280 nan 0.000 0.535 70 R N 0.658 120.912 120.500 -0.410 0.000 2.090 70 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 70 R C 2.639 178.927 176.300 -0.019 0.000 1.110 70 R CA 1.062 57.077 56.100 -0.141 0.000 0.973 70 R CB -0.222 30.017 30.300 -0.103 0.000 0.869 70 R HN 0.229 nan 8.270 nan 0.000 0.440 71 V N 1.622 121.502 119.914 -0.058 0.000 2.407 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 71 V C 2.356 178.387 176.094 -0.106 0.000 1.055 71 V CA 1.527 63.776 62.300 -0.085 0.000 1.049 71 V CB -0.390 31.389 31.823 -0.075 0.000 0.662 71 V HN 0.220 nan 8.190 nan 0.000 0.455 72 I N 0.432 120.995 120.570 -0.011 0.000 2.226 72 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 72 I C 2.356 178.526 176.117 0.088 0.000 1.100 72 I CA 1.436 62.777 61.300 0.069 0.000 1.374 72 I CB -0.429 37.705 38.000 0.222 0.000 1.057 72 I HN 0.348 nan 8.210 nan 0.000 0.413 73 N N 0.680 119.440 118.700 0.099 0.000 2.244 73 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 73 N C 1.936 177.468 175.510 0.036 0.000 1.016 73 N CA 1.077 54.192 53.050 0.109 0.000 0.866 73 N CB -0.287 38.279 38.487 0.131 0.000 0.980 73 N HN 0.305 nan 8.380 nan 0.000 0.430 74 L N 0.619 121.822 121.223 -0.033 0.000 2.017 74 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 74 L C 2.377 179.115 176.870 -0.219 0.000 1.073 74 L CA 1.300 56.062 54.840 -0.128 0.000 0.745 74 L CB -0.477 41.459 42.059 -0.206 0.000 0.894 74 L HN 0.116 nan 8.230 nan 0.000 0.432 75 A N 0.052 122.689 122.820 -0.305 0.000 1.877 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 75 A C 2.056 179.514 177.584 -0.211 0.000 1.186 75 A CA 1.976 53.700 52.037 -0.522 0.000 0.620 75 A CB -0.626 17.597 19.000 -1.295 0.000 0.822 75 A HN 0.448 nan 8.150 nan 0.000 0.443 76 N N -0.024 118.745 118.700 0.115 0.000 2.120 76 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 76 N C 1.556 177.198 175.510 0.220 0.000 1.024 76 N CA 1.418 54.712 53.050 0.408 0.000 0.852 76 N CB -0.306 38.429 38.487 0.413 0.000 1.003 76 N HN 0.483 nan 8.380 nan 0.000 0.424 77 E N 0.271 120.517 120.200 0.077 0.000 2.152 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 77 E C 1.834 178.388 176.600 -0.076 0.000 0.983 77 E CA 0.387 56.803 56.400 0.025 0.000 0.818 77 E CB -0.159 29.546 29.700 0.008 0.000 0.758 77 E HN 0.268 nan 8.360 nan 0.000 0.467 78 M N -0.497 118.958 119.600 -0.240 0.000 2.123 78 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 78 M C 1.173 177.176 176.300 -0.496 0.000 1.069 78 M CA 1.495 56.483 55.300 -0.519 0.000 1.133 78 M CB -0.060 31.970 32.600 -0.951 0.000 1.356 78 M HN -0.013 nan 8.290 nan 0.000 0.415 79 F N -0.318 119.645 119.950 0.021 0.000 2.720 79 F HA 0.569 5.096 4.527 -0.000 0.000 0.301 79 F C 1.191 177.099 175.800 0.181 0.000 1.103 79 F CA 0.169 58.242 58.000 0.122 0.000 1.291 79 F CB -0.348 38.759 39.000 0.178 0.000 1.086 79 F HN 0.219 nan 8.300 nan 0.000 0.592 80 G N 0.282 109.290 108.800 0.347 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 0.195 175.280 174.900 0.309 0.000 1.181 80 G CA -0.409 44.842 45.100 0.251 0.000 0.762 80 G HN 0.383 nan 8.290 nan 0.000 0.641 81 Y N -0.313 120.134 120.300 0.245 0.000 2.315 81 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 81 Y C 1.805 177.747 175.900 0.070 0.000 1.154 81 Y CA 1.953 60.164 58.100 0.184 0.000 1.229 81 Y CB -0.261 38.265 38.460 0.109 0.000 0.980 81 Y HN 0.700 nan 8.280 nan 0.000 0.540 82 N N -0.551 117.798 118.700 -0.586 0.000 2.238 82 N HA 0.265 5.005 4.740 -0.000 0.000 0.222 82 N C 1.355 176.869 175.510 0.008 0.000 1.133 82 N CA 0.217 53.041 53.050 -0.377 0.000 0.854 82 N CB 0.320 38.431 38.487 -0.627 0.000 1.041 82 N HN 0.329 nan 8.380 nan 0.000 0.510 83 G N 0.095 108.989 108.800 0.157 0.000 2.921 83 G HA2 0.075 4.035 3.960 -0.000 0.000 0.213 83 G HA3 0.075 4.035 3.960 -0.000 0.000 0.213 83 G C -0.119 175.022 174.900 0.402 0.000 1.143 83 G CA -0.338 44.946 45.100 0.305 0.000 0.764 83 G HN 0.493 nan 8.290 nan 0.000 0.542 84 W N -1.084 120.341 121.300 0.209 0.000 3.029 84 W HA 0.813 5.473 4.660 -0.000 0.000 0.339 84 W C -1.067 175.522 176.519 0.117 0.000 1.198 84 W CA -1.614 55.800 57.345 0.116 0.000 1.148 84 W CB 1.106 30.508 29.460 -0.096 0.000 1.451 84 W HN 0.222 nan 8.180 nan 0.000 0.564 85 A N 2.042 124.887 122.820 0.042 0.000 2.610 85 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 85 A C -1.489 176.193 177.584 0.164 0.000 1.086 85 A CA -0.643 51.231 52.037 -0.271 0.000 0.677 85 A CB 1.927 20.610 19.000 -0.529 0.000 1.278 85 A HN 1.301 nan 8.150 nan 0.000 0.414 86 H N -0.775 118.249 119.070 -0.078 0.000 3.046 86 H HA 0.847 5.403 4.556 -0.000 0.000 0.361 86 H C -1.132 174.212 175.328 0.025 0.000 1.235 86 H CA -0.135 55.968 56.048 0.091 0.000 1.146 86 H CB 1.342 31.245 29.762 0.236 0.000 1.859 86 H HN 1.261 nan 8.280 nan 0.000 0.548 87 S N 1.515 117.229 115.700 0.023 0.000 2.627 87 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 87 S C -0.662 173.971 174.600 0.056 0.000 1.127 87 S CA -1.007 57.153 58.200 -0.067 0.000 0.863 87 S CB 1.600 64.772 63.200 -0.046 0.000 1.121 87 S HN 0.542 nan 8.310 nan 0.000 0.479 88 I N 2.763 123.352 120.570 0.033 0.000 2.287 88 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 88 I C 1.649 177.814 176.117 0.080 0.000 1.069 88 I CA -0.481 60.871 61.300 0.087 0.000 1.237 88 I CB 1.277 39.316 38.000 0.065 0.000 1.418 88 I HN 1.018 nan 8.210 nan 0.000 0.481 89 T N 1.959 116.583 114.554 0.117 0.000 2.915 89 T HA -0.105 4.244 4.350 -0.000 0.000 0.269 89 T C 0.666 175.410 174.700 0.073 0.000 1.071 89 T CA 0.845 62.991 62.100 0.077 0.000 1.132 89 T CB 0.109 69.022 68.868 0.075 0.000 0.878 89 T HN 0.638 nan 8.240 nan 0.000 0.479 90 Q N -0.486 119.406 119.800 0.153 0.000 2.617 90 Q HA 0.302 4.642 4.340 -0.000 0.000 0.270 90 Q C -2.366 173.774 176.000 0.233 0.000 0.967 90 Q CA -0.681 55.210 55.803 0.147 0.000 0.887 90 Q CB 1.682 30.465 28.738 0.075 0.000 1.516 90 Q HN 0.413 nan 8.270 nan 0.000 0.395 91 Q N 2.703 122.587 119.800 0.140 0.000 2.304 91 Q HA 0.476 4.816 4.340 -0.000 0.000 0.270 91 Q C -1.870 174.175 176.000 0.075 0.000 1.035 91 Q CA -0.523 55.339 55.803 0.099 0.000 0.781 91 Q CB 1.693 30.448 28.738 0.028 0.000 1.261 91 Q HN 0.602 nan 8.270 nan 0.000 0.444 92 N N 3.286 122.032 118.700 0.076 0.000 2.346 92 N HA 0.298 5.038 4.740 -0.000 0.000 0.289 92 N C -1.468 174.033 175.510 -0.015 0.000 1.027 92 N CA -0.267 52.816 53.050 0.056 0.000 0.864 92 N CB 2.084 40.649 38.487 0.129 0.000 1.370 92 N HN 0.395 nan 8.380 nan 0.000 0.481 93 V N 3.896 123.790 119.914 -0.033 0.000 2.405 93 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 93 V C 0.880 176.952 176.094 -0.037 0.000 1.048 93 V CA -0.172 62.074 62.300 -0.091 0.000 0.966 93 V CB 1.032 32.806 31.823 -0.083 0.000 1.015 93 V HN 0.651 nan 8.190 nan 0.000 0.477 94 D N 4.172 124.536 120.400 -0.059 0.000 2.149 94 D HA 0.057 4.697 4.640 -0.000 0.000 0.201 94 D C 0.130 176.583 176.300 0.254 0.000 0.972 94 D CA 1.584 55.661 54.000 0.128 0.000 0.835 94 D CB 0.192 41.162 40.800 0.282 0.000 0.966 94 D HN 0.596 nan 8.370 nan 0.000 0.476 95 F N -3.116 116.885 119.950 0.084 0.000 2.769 95 F HA 0.449 4.976 4.527 -0.000 0.000 0.313 95 F C -1.824 174.032 175.800 0.094 0.000 1.146 95 F CA -1.358 56.696 58.000 0.090 0.000 0.934 95 F CB 1.017 40.081 39.000 0.107 0.000 1.283 95 F HN -0.379 nan 8.300 nan 0.000 0.443 96 V N 2.511 122.616 119.914 0.318 0.000 2.439 96 V HA 0.390 4.510 4.120 -0.000 0.000 0.277 96 V C -1.432 174.901 176.094 0.398 0.000 1.008 96 V CA -0.430 62.029 62.300 0.265 0.000 0.846 96 V CB 1.180 33.065 31.823 0.105 0.000 1.031 96 V HN 0.747 nan 8.190 nan 0.000 0.441 97 D N 3.600 124.318 120.400 0.530 0.000 2.192 97 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 97 D C -0.509 176.050 176.300 0.432 0.000 1.042 97 D CA -0.312 53.934 54.000 0.411 0.000 0.847 97 D CB 2.900 43.888 40.800 0.314 0.000 1.186 97 D HN 0.403 nan 8.370 nan 0.000 0.461 98 L N 2.104 123.467 121.223 0.233 0.000 2.295 98 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 98 L C -0.127 176.753 176.870 0.017 0.000 1.018 98 L CA 0.025 54.847 54.840 -0.030 0.000 0.841 98 L CB 0.428 42.395 42.059 -0.152 0.000 1.218 98 L HN 0.276 nan 8.230 nan 0.000 0.424 99 N N 3.401 122.149 118.700 0.082 0.000 2.187 99 N HA 0.233 4.973 4.740 -0.000 0.000 0.212 99 N C -0.397 175.109 175.510 -0.006 0.000 1.152 99 N CA -0.058 52.994 53.050 0.003 0.000 0.872 99 N CB 0.359 38.767 38.487 -0.133 0.000 1.025 99 N HN 0.728 nan 8.380 nan 0.000 0.514 100 N N -1.273 117.421 118.700 -0.010 0.000 2.473 100 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 100 N C 0.493 175.958 175.510 -0.075 0.000 1.610 100 N CA -0.190 52.848 53.050 -0.020 0.000 1.574 100 N CB -0.020 38.481 38.487 0.023 0.000 1.164 100 N HN -0.032 nan 8.380 nan 0.000 1.198 101 G N 0.313 109.064 108.800 -0.082 0.000 3.596 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.274 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.274 101 G C -0.204 174.560 174.900 -0.227 0.000 1.007 101 G CA -0.044 44.972 45.100 -0.140 0.000 0.825 101 G HN 0.104 nan 8.290 nan 0.000 0.508 102 K N 0.097 120.376 120.400 -0.201 0.000 2.208 102 K HA 0.633 4.953 4.320 -0.000 0.000 0.247 102 K C -1.380 174.997 176.600 -0.371 0.000 0.953 102 K CA -0.746 55.405 56.287 -0.226 0.000 0.837 102 K CB 2.035 34.489 32.500 -0.077 0.000 1.131 102 K HN 0.018 nan 8.250 nan 0.000 0.431 103 F N 1.211 121.031 119.950 -0.216 0.000 2.422 103 F HA 0.358 4.885 4.527 -0.000 0.000 0.333 103 F C -0.465 175.000 175.800 -0.558 0.000 1.095 103 F CA -0.614 57.273 58.000 -0.188 0.000 1.038 103 F CB 0.942 39.892 39.000 -0.084 0.000 1.156 103 F HN 0.325 nan 8.300 nan 0.000 0.483 104 Y N 1.891 122.397 120.300 0.343 0.000 2.338 104 Y HA 0.614 5.164 4.550 -0.000 0.000 0.328 104 Y C -0.712 175.419 175.900 0.385 0.000 0.965 104 Y CA -1.101 57.201 58.100 0.336 0.000 1.208 104 Y CB 1.600 40.253 38.460 0.322 0.000 1.132 104 Y HN 0.196 nan 8.280 nan 0.000 0.469 105 V N 2.413 122.430 119.914 0.173 0.000 2.588 105 V HA 0.854 4.974 4.120 -0.000 0.000 0.304 105 V C 0.023 175.832 176.094 -0.475 0.000 1.042 105 V CA -0.895 61.261 62.300 -0.241 0.000 0.877 105 V CB 2.032 33.752 31.823 -0.172 0.000 0.996 105 V HN 0.884 nan 8.190 nan 0.000 0.425 106 G N 2.825 110.948 108.800 -1.130 0.000 2.626 106 G HA2 0.667 4.627 3.960 -0.000 0.000 0.304 106 G HA3 0.667 4.627 3.960 -0.000 0.000 0.304 106 G C -1.436 173.076 174.900 -0.647 0.000 1.385 106 G CA -0.487 44.223 45.100 -0.651 0.000 0.957 106 G HN 0.555 nan 8.290 nan 0.000 0.504 107 V N 1.521 120.932 119.914 -0.838 0.000 2.709 107 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 107 V C 0.152 175.672 176.094 -0.957 0.000 1.062 107 V CA -0.868 61.027 62.300 -0.675 0.000 0.901 107 V CB 1.712 33.291 31.823 -0.407 0.000 1.003 107 V HN 1.165 nan 8.190 nan 0.000 0.425 108 C N 2.585 121.579 119.300 -0.510 0.000 2.529 108 C HA 1.033 5.493 4.460 -0.000 0.000 0.329 108 C C 0.043 174.899 174.990 -0.223 0.000 1.194 108 C CA -0.575 58.233 59.018 -0.351 0.000 1.779 108 C CB 0.706 28.401 27.740 -0.074 0.000 2.322 108 C HN 1.301 nan 8.230 nan 0.000 0.500 109 A N 1.771 124.417 122.820 -0.289 0.000 2.449 109 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 109 A C -1.379 176.011 177.584 -0.322 0.000 1.048 109 A CA -0.359 51.586 52.037 -0.155 0.000 0.708 109 A CB 0.814 19.769 19.000 -0.074 0.000 1.274 109 A HN 0.811 nan 8.150 nan 0.000 0.410 110 F N 1.668 121.648 119.950 0.050 0.000 2.402 110 F HA 0.525 5.052 4.527 -0.000 0.000 0.355 110 F C 0.037 175.886 175.800 0.081 0.000 1.123 110 F CA -0.542 57.498 58.000 0.066 0.000 1.021 110 F CB 2.085 41.120 39.000 0.057 0.000 1.160 110 F HN 0.269 nan 8.300 nan 0.000 0.451 111 V N 4.357 124.395 119.914 0.206 0.000 2.459 111 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 111 V C -0.221 176.013 176.094 0.233 0.000 1.029 111 V CA -0.949 61.480 62.300 0.215 0.000 0.874 111 V CB 1.860 33.802 31.823 0.199 0.000 0.985 111 V HN 0.644 nan 8.190 nan 0.000 0.438 112 R N 2.943 123.584 120.500 0.235 0.000 2.343 112 R HA 0.700 5.040 4.340 -0.000 0.000 0.320 112 R C -1.208 175.270 176.300 0.298 0.000 0.956 112 R CA -0.332 55.910 56.100 0.237 0.000 0.836 112 R CB 1.836 32.230 30.300 0.156 0.000 1.151 112 R HN 0.595 nan 8.270 nan 0.000 0.450 113 V N 4.009 124.139 119.914 0.359 0.000 2.547 113 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 113 V C -1.023 175.347 176.094 0.461 0.000 1.040 113 V CA -0.343 62.231 62.300 0.456 0.000 0.913 113 V CB 1.832 33.973 31.823 0.530 0.000 0.992 113 V HN 0.879 nan 8.190 nan 0.000 0.449 114 Q N 3.717 123.786 119.800 0.449 0.000 2.423 114 Q HA 0.549 4.889 4.340 -0.000 0.000 0.278 114 Q C -2.015 174.223 176.000 0.396 0.000 1.097 114 Q CA -0.850 55.208 55.803 0.426 0.000 0.809 114 Q CB 2.221 31.195 28.738 0.394 0.000 1.391 114 Q HN 0.711 nan 8.270 nan 0.000 0.428 115 L N 2.290 123.626 121.223 0.189 0.000 2.358 115 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 115 L C 1.179 177.806 176.870 -0.405 0.000 1.032 115 L CA 0.094 54.913 54.840 -0.035 0.000 0.805 115 L CB 1.085 43.076 42.059 -0.113 0.000 1.253 115 L HN 0.763 nan 8.230 nan 0.000 0.452 116 K N -0.961 119.065 120.400 -0.622 0.000 2.442 116 K HA -0.174 4.146 4.320 -0.000 0.000 0.198 116 K C 0.696 176.846 176.600 -0.751 0.000 1.044 116 K CA 1.411 56.991 56.287 -1.178 0.000 0.948 116 K CB -0.028 32.105 32.500 -0.612 0.000 0.762 116 K HN 0.489 nan 8.250 nan 0.000 0.472 117 D N 0.330 120.448 120.400 -0.470 0.000 2.149 117 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 117 D C 1.381 177.588 176.300 -0.155 0.000 0.972 117 D CA 1.978 55.825 54.000 -0.255 0.000 0.835 117 D CB 0.138 40.956 40.800 0.030 0.000 0.966 117 D HN 0.475 nan 8.370 nan 0.000 0.476 118 G N -0.709 108.010 108.800 -0.134 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 0.356 175.356 174.900 0.168 0.000 0.994 118 G CA 0.451 45.549 45.100 -0.003 0.000 0.637 118 G HN 0.617 nan 8.290 nan 0.000 0.505 119 S N 0.351 116.121 115.700 0.117 0.000 2.579 119 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 119 S C -0.184 174.513 174.600 0.162 0.000 1.345 119 S CA 0.557 58.799 58.200 0.071 0.000 1.031 119 S CB 1.085 64.325 63.200 0.067 0.000 0.892 119 S HN 1.819 nan 8.310 nan 0.000 0.529 120 Y N -1.983 118.254 120.300 -0.105 0.000 2.638 120 Y HA 0.752 5.302 4.550 -0.000 0.000 0.335 120 Y C -1.127 174.498 175.900 -0.459 0.000 1.155 120 Y CA -1.401 56.637 58.100 -0.103 0.000 1.046 120 Y CB 0.867 39.331 38.460 0.006 0.000 1.303 120 Y HN 0.821 nan 8.280 nan 0.000 0.460 121 H N -0.013 119.159 119.070 0.169 0.000 2.974 121 H HA 0.504 5.060 4.556 -0.000 0.000 0.366 121 H C -1.674 173.747 175.328 0.155 0.000 1.155 121 H CA -0.965 55.093 56.048 0.016 0.000 1.186 121 H CB 2.557 32.146 29.762 -0.288 0.000 1.799 121 H HN 0.781 nan 8.280 nan 0.000 0.541 122 E N 2.386 122.753 120.200 0.278 0.000 2.272 122 E HA 0.310 4.660 4.350 -0.000 0.000 0.269 122 E C -1.523 175.191 176.600 0.190 0.000 0.877 122 E CA -0.688 55.854 56.400 0.238 0.000 0.755 122 E CB 2.050 31.895 29.700 0.242 0.000 1.192 122 E HN 0.546 nan 8.360 nan 0.000 0.422 123 D N 1.645 122.145 120.400 0.168 0.000 2.664 123 D HA 0.382 5.022 4.640 -0.000 0.000 0.292 123 D C -1.184 175.142 176.300 0.044 0.000 1.214 123 D CA -0.414 53.652 54.000 0.111 0.000 0.932 123 D CB 2.271 43.103 40.800 0.053 0.000 1.420 123 D HN 0.248 nan 8.370 nan 0.000 0.471 124 V N -0.508 119.365 119.914 -0.067 0.000 2.612 124 V HA 0.929 5.049 4.120 -0.000 0.000 0.301 124 V C 0.710 176.706 176.094 -0.164 0.000 1.046 124 V CA -0.685 61.422 62.300 -0.321 0.000 0.946 124 V CB 1.319 32.916 31.823 -0.378 0.000 1.003 124 V HN 0.574 nan 8.190 nan 0.000 0.459 125 G N 1.028 109.717 108.800 -0.186 0.000 2.498 125 G HA2 0.648 4.608 3.960 -0.000 0.000 0.312 125 G HA3 0.648 4.608 3.960 -0.000 0.000 0.312 125 G C -2.190 172.690 174.900 -0.033 0.000 1.230 125 G CA -0.623 44.436 45.100 -0.067 0.000 0.968 125 G HN 0.615 nan 8.290 nan 0.000 0.481 126 Y N -0.461 119.778 120.300 -0.101 0.000 2.512 126 Y HA 0.661 5.211 4.550 -0.000 0.000 0.348 126 Y C 0.293 176.152 175.900 -0.069 0.000 0.990 126 Y CA -0.480 57.568 58.100 -0.087 0.000 1.033 126 Y CB 2.676 41.100 38.460 -0.061 0.000 1.259 126 Y HN 0.800 nan 8.280 nan 0.000 0.461 127 G N 2.482 111.030 108.800 -0.419 0.000 2.617 127 G HA2 0.611 4.571 3.960 -0.000 0.000 0.306 127 G HA3 0.611 4.571 3.960 -0.000 0.000 0.306 127 G C -2.208 172.596 174.900 -0.161 0.000 1.360 127 G CA -0.681 44.295 45.100 -0.207 0.000 0.983 127 G HN 0.539 nan 8.290 nan 0.000 0.496 128 V N 0.503 120.406 119.914 -0.018 0.000 2.789 128 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 128 V C -0.257 175.838 176.094 0.003 0.000 1.073 128 V CA -0.885 61.437 62.300 0.037 0.000 0.921 128 V CB 2.087 33.999 31.823 0.147 0.000 1.009 128 V HN 0.802 nan 8.190 nan 0.000 0.426 129 S N 3.105 118.805 115.700 -0.000 0.000 2.776 129 S HA 0.553 5.023 4.470 -0.000 0.000 0.284 129 S C -1.113 173.472 174.600 -0.025 0.000 1.160 129 S CA -0.526 57.661 58.200 -0.022 0.000 1.051 129 S CB 0.896 64.061 63.200 -0.057 0.000 1.037 129 S HN 0.818 nan 8.310 nan 0.000 0.485 130 E N 2.187 122.365 120.200 -0.037 0.000 2.224 130 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 130 E C 0.594 177.052 176.600 -0.237 0.000 0.878 130 E CA -0.504 55.805 56.400 -0.152 0.000 0.759 130 E CB 1.633 31.442 29.700 0.182 0.000 1.164 130 E HN 0.943 nan 8.360 nan 0.000 0.414 131 G N 2.682 111.143 108.800 -0.565 0.000 2.232 131 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 131 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 131 G C 0.259 175.081 174.900 -0.129 0.000 0.996 131 G CA -0.448 44.501 45.100 -0.252 0.000 0.626 131 G HN 0.391 nan 8.290 nan 0.000 0.509 132 L N 0.330 121.496 121.223 -0.094 0.000 2.464 132 L HA 0.379 4.719 4.340 -0.000 0.000 0.264 132 L C 1.699 178.619 176.870 0.083 0.000 1.199 132 L CA -0.109 54.731 54.840 0.001 0.000 0.818 132 L CB 0.534 42.600 42.059 0.011 0.000 1.102 132 L HN 0.034 nan 8.230 nan 0.000 0.473 133 K N -0.013 120.450 120.400 0.104 0.000 2.361 133 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 133 K C 0.477 177.267 176.600 0.316 0.000 1.032 133 K CA 0.055 56.439 56.287 0.161 0.000 1.048 133 K CB 0.634 33.178 32.500 0.073 0.000 0.842 133 K HN 0.458 nan 8.250 nan 0.000 0.526 134 S N 1.539 117.355 115.700 0.193 0.000 2.452 134 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 134 S C 0.884 175.422 174.600 -0.104 0.000 1.171 134 S CA -0.426 57.823 58.200 0.081 0.000 1.064 134 S CB 1.243 64.450 63.200 0.012 0.000 0.967 134 S HN 0.144 nan 8.310 nan 0.000 0.484 135 K N 4.200 124.347 120.400 -0.421 0.000 2.002 135 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 135 K C 2.142 178.489 176.600 -0.423 0.000 1.048 135 K CA 1.411 57.136 56.287 -0.937 0.000 0.930 135 K CB -0.483 31.437 32.500 -0.966 0.000 0.714 135 K HN 0.756 nan 8.250 nan 0.000 0.438 136 A N 1.593 124.261 122.820 -0.253 0.000 1.873 136 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 136 A C 2.057 179.565 177.584 -0.127 0.000 1.193 136 A CA 1.410 53.353 52.037 -0.157 0.000 0.629 136 A CB -0.751 18.188 19.000 -0.101 0.000 0.826 136 A HN 0.300 nan 8.150 nan 0.000 0.447 137 L N -0.065 121.097 121.223 -0.101 0.000 2.131 137 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 137 L C 2.709 179.528 176.870 -0.084 0.000 1.092 137 L CA 2.043 56.840 54.840 -0.071 0.000 0.759 137 L CB -1.495 40.539 42.059 -0.041 0.000 0.903 137 L HN 0.386 nan 8.230 nan 0.000 0.435 138 S N -0.308 115.323 115.700 -0.116 0.000 2.355 138 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 138 S C 1.896 176.418 174.600 -0.130 0.000 1.031 138 S CA 0.585 58.717 58.200 -0.113 0.000 0.993 138 S CB -0.080 63.045 63.200 -0.124 0.000 0.859 138 S HN 0.187 nan 8.310 nan 0.000 0.453 139 L N 2.059 123.185 121.223 -0.162 0.000 2.017 139 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 139 L C 2.470 179.270 176.870 -0.117 0.000 1.073 139 L CA 1.784 56.535 54.840 -0.149 0.000 0.745 139 L CB -1.352 40.615 42.059 -0.153 0.000 0.894 139 L HN 0.432 nan 8.230 nan 0.000 0.432 140 E N -0.234 119.907 120.200 -0.098 0.000 2.070 140 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 140 E C 2.292 178.852 176.600 -0.067 0.000 1.004 140 E CA 1.852 58.208 56.400 -0.073 0.000 0.805 140 E CB -0.089 29.576 29.700 -0.059 0.000 0.744 140 E HN 0.411 nan 8.360 nan 0.000 0.451 141 K N 0.009 120.368 120.400 -0.068 0.000 2.026 141 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 141 K C 2.116 178.670 176.600 -0.076 0.000 1.048 141 K CA 1.283 57.535 56.287 -0.059 0.000 0.929 141 K CB -0.257 32.212 32.500 -0.051 0.000 0.713 141 K HN 0.190 nan 8.250 nan 0.000 0.439 142 A N 1.658 124.416 122.820 -0.104 0.000 1.902 142 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 142 A C 2.097 179.587 177.584 -0.157 0.000 1.181 142 A CA 1.419 53.369 52.037 -0.145 0.000 0.623 142 A CB -0.456 18.427 19.000 -0.194 0.000 0.818 142 A HN 0.363 nan 8.150 nan 0.000 0.443 143 R N -0.111 120.309 120.500 -0.132 0.000 2.075 143 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 143 R C 2.159 178.413 176.300 -0.077 0.000 1.126 143 R CA 1.534 57.566 56.100 -0.113 0.000 0.963 143 R CB -0.343 29.905 30.300 -0.088 0.000 0.858 143 R HN 0.488 nan 8.270 nan 0.000 0.435 144 K N 0.911 121.277 120.400 -0.057 0.000 2.097 144 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 144 K C 1.996 178.581 176.600 -0.025 0.000 1.050 144 K CA 1.336 57.606 56.287 -0.027 0.000 0.938 144 K CB -0.003 32.488 32.500 -0.015 0.000 0.718 144 K HN 0.290 nan 8.250 nan 0.000 0.442 145 E N 0.608 120.781 120.200 -0.046 0.000 2.152 145 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 145 E C 2.034 178.603 176.600 -0.052 0.000 0.983 145 E CA 0.733 57.109 56.400 -0.041 0.000 0.818 145 E CB -0.042 29.628 29.700 -0.049 0.000 0.758 145 E HN 0.303 nan 8.360 nan 0.000 0.467 146 A N 0.930 123.692 122.820 -0.096 0.000 1.908 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 146 A C 2.478 180.024 177.584 -0.063 0.000 1.181 146 A CA 1.357 53.320 52.037 -0.124 0.000 0.627 146 A CB -0.732 18.140 19.000 -0.214 0.000 0.818 146 A HN 0.122 nan 8.150 nan 0.000 0.445 147 V N -0.506 119.391 119.914 -0.028 0.000 2.261 147 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 147 V C 2.755 178.877 176.094 0.046 0.000 1.047 147 V CA 2.498 64.814 62.300 0.027 0.000 1.015 147 V CB -1.277 30.580 31.823 0.056 0.000 0.642 147 V HN 0.605 nan 8.190 nan 0.000 0.446 148 T N -0.560 114.016 114.554 0.037 0.000 2.788 148 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 148 T C 1.715 176.430 174.700 0.025 0.000 1.044 148 T CA 1.856 63.981 62.100 0.042 0.000 1.139 148 T CB -0.372 68.524 68.868 0.046 0.000 0.867 148 T HN 0.570 nan 8.240 nan 0.000 0.454 149 D N 0.668 121.073 120.400 0.009 0.000 2.117 149 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 149 D C 2.333 178.636 176.300 0.006 0.000 0.987 149 D CA 1.373 55.376 54.000 0.005 0.000 0.829 149 D CB -0.635 40.163 40.800 -0.003 0.000 0.961 149 D HN 0.371 nan 8.370 nan 0.000 0.460 150 G N 0.332 109.132 108.800 -0.000 0.000 2.418 150 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 150 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 150 G C 1.529 176.454 174.900 0.042 0.000 1.158 150 G CA 0.917 46.020 45.100 0.005 0.000 0.771 150 G HN 0.353 nan 8.290 nan 0.000 0.545 151 L N 0.762 122.014 121.223 0.047 0.000 2.012 151 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 151 L C 2.664 179.547 176.870 0.022 0.000 1.073 151 L CA 2.072 56.931 54.840 0.031 0.000 0.748 151 L CB -0.637 41.388 42.059 -0.056 0.000 0.891 151 L HN 0.149 nan 8.230 nan 0.000 0.431 152 K N -0.732 119.675 120.400 0.011 0.000 2.057 152 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 152 K C 2.150 178.754 176.600 0.006 0.000 1.049 152 K CA 1.789 58.078 56.287 0.004 0.000 0.931 152 K CB -0.200 32.309 32.500 0.015 0.000 0.714 152 K HN 0.386 nan 8.250 nan 0.000 0.440 153 R N 0.372 120.878 120.500 0.010 0.000 2.092 153 R HA -0.069 4.270 4.340 -0.000 0.000 0.231 153 R C 2.403 178.701 176.300 -0.004 0.000 1.119 153 R CA 1.135 57.234 56.100 -0.002 0.000 0.970 153 R CB -0.355 29.944 30.300 -0.002 0.000 0.864 153 R HN 0.175 nan 8.270 nan 0.000 0.440 154 A N 1.335 124.177 122.820 0.037 0.000 1.902 154 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 154 A C 2.027 179.638 177.584 0.045 0.000 1.181 154 A CA 1.059 53.134 52.037 0.064 0.000 0.623 154 A CB -0.358 18.732 19.000 0.150 0.000 0.818 154 A HN 0.089 nan 8.150 nan 0.000 0.443 155 L N 0.063 121.344 121.223 0.097 0.000 2.131 155 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 155 L C 2.512 179.440 176.870 0.096 0.000 1.092 155 L CA 1.524 56.474 54.840 0.182 0.000 0.759 155 L CB -1.159 40.947 42.059 0.077 0.000 0.903 155 L HN 0.398 nan 8.230 nan 0.000 0.435 156 R N -1.011 119.477 120.500 -0.019 0.000 2.117 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 156 R C 2.159 178.371 176.300 -0.146 0.000 1.143 156 R CA 1.554 57.611 56.100 -0.072 0.000 0.968 156 R CB -0.561 29.688 30.300 -0.085 0.000 0.863 156 R HN 0.332 nan 8.270 nan 0.000 0.444 157 S N 0.505 116.024 115.700 -0.303 0.000 2.440 157 S HA -0.126 4.344 4.470 -0.000 0.000 0.240 157 S C 1.447 175.687 174.600 -0.601 0.000 1.014 157 S CA 1.192 59.019 58.200 -0.621 0.000 0.980 157 S CB -0.252 62.231 63.200 -1.194 0.000 0.775 157 S HN 0.276 nan 8.310 nan 0.000 0.499 158 F N 1.255 121.135 119.950 -0.116 0.000 2.456 158 F HA 0.283 4.810 4.527 -0.000 0.000 0.298 158 F C 1.618 177.403 175.800 -0.025 0.000 1.104 158 F CA 0.484 58.500 58.000 0.027 0.000 1.435 158 F CB 0.154 39.275 39.000 0.201 0.000 1.078 158 F HN 0.352 nan 8.300 nan 0.000 0.546 159 G N -0.832 108.004 108.800 0.061 0.000 2.356 159 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.300 159 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.300 159 G C -0.256 174.594 174.900 -0.084 0.000 1.331 159 G CA -0.588 44.500 45.100 -0.020 0.000 0.905 159 G HN -0.171 nan 8.290 nan 0.000 0.587 160 N N 0.007 118.635 118.700 -0.120 0.000 2.069 160 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 160 N C 2.604 177.990 175.510 -0.206 0.000 1.031 160 N CA 1.862 54.803 53.050 -0.181 0.000 0.852 160 N CB -0.461 37.913 38.487 -0.187 0.000 1.018 160 N HN 0.874 nan 8.380 nan 0.000 0.423 161 A N 0.535 123.243 122.820 -0.188 0.000 2.131 161 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 161 A C 1.641 179.070 177.584 -0.259 0.000 1.158 161 A CA 0.896 52.792 52.037 -0.236 0.000 0.665 161 A CB -0.160 18.707 19.000 -0.223 0.000 0.795 161 A HN 0.160 nan 8.150 nan 0.000 0.460 162 L N -1.823 119.291 121.223 -0.182 0.000 2.769 162 L HA 0.284 4.624 4.340 -0.000 0.000 0.240 162 L C 1.400 178.190 176.870 -0.133 0.000 1.163 162 L CA 1.258 56.009 54.840 -0.149 0.000 0.962 162 L CB -0.508 41.533 42.059 -0.029 0.000 1.258 162 L HN 0.609 nan 8.230 nan 0.000 0.513 163 G N 0.089 108.786 108.800 -0.171 0.000 2.192 163 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.193 163 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.193 163 G C 1.000 175.809 174.900 -0.152 0.000 0.999 163 G CA 0.323 45.332 45.100 -0.152 0.000 0.659 163 G HN 0.378 nan 8.290 nan 0.000 0.503 164 N N 0.399 119.006 118.700 -0.156 0.000 2.443 164 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 164 N C 2.518 177.912 175.510 -0.195 0.000 1.037 164 N CA 1.948 54.908 53.050 -0.149 0.000 0.896 164 N CB -0.289 38.118 38.487 -0.134 0.000 0.959 164 N HN 0.831 nan 8.380 nan 0.000 0.442 165 C N -0.354 118.757 119.300 -0.314 0.000 2.466 165 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 165 C C 2.484 177.228 174.990 -0.411 0.000 1.288 165 C CA -0.485 58.231 59.018 -0.503 0.000 1.722 165 C CB -1.451 25.706 27.740 -0.972 0.000 2.017 165 C HN 0.354 nan 8.230 nan 0.000 0.488 166 I N 2.565 122.953 120.570 -0.303 0.000 2.292 166 I HA -0.187 3.983 4.170 -0.000 0.000 0.255 166 I C 1.874 178.029 176.117 0.064 0.000 1.078 166 I CA 2.037 63.320 61.300 -0.028 0.000 1.365 166 I CB -0.435 37.561 38.000 -0.007 0.000 1.049 166 I HN 0.576 nan 8.210 nan 0.000 0.439 167 L N -1.628 119.603 121.223 0.012 0.000 2.808 167 L HA 0.364 4.704 4.340 -0.000 0.000 0.246 167 L C 0.345 177.241 176.870 0.043 0.000 1.153 167 L CA 0.030 54.892 54.840 0.038 0.000 0.956 167 L CB -1.316 40.751 42.059 0.014 0.000 1.270 167 L HN 0.000 nan 8.230 nan 0.000 0.528 168 D N 1.798 122.230 120.400 0.052 0.000 2.374 168 D HA 0.112 4.752 4.640 -0.000 0.000 0.240 168 D C 1.054 177.427 176.300 0.123 0.000 1.229 168 D CA 0.155 54.194 54.000 0.065 0.000 0.895 168 D CB 1.178 42.000 40.800 0.037 0.000 1.046 168 D HN 0.150 nan 8.370 nan 0.000 0.498 169 K N 2.187 122.632 120.400 0.075 0.000 2.160 169 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 169 K C 1.004 177.639 176.600 0.059 0.000 1.047 169 K CA 1.293 57.617 56.287 0.062 0.000 0.930 169 K CB 0.212 32.733 32.500 0.036 0.000 0.720 169 K HN 0.472 nan 8.250 nan 0.000 0.450 170 D N -0.261 120.179 120.400 0.067 0.000 2.224 170 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 170 D C 1.715 178.058 176.300 0.071 0.000 0.965 170 D CA 0.939 54.971 54.000 0.053 0.000 0.852 170 D CB -0.086 40.743 40.800 0.049 0.000 0.947 170 D HN 0.281 nan 8.370 nan 0.000 0.494 171 Y N 1.583 121.878 120.300 -0.009 0.000 2.220 171 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 171 Y C 2.172 178.067 175.900 -0.008 0.000 1.129 171 Y CA 0.991 59.085 58.100 -0.011 0.000 1.161 171 Y CB -0.413 38.038 38.460 -0.015 0.000 0.997 171 Y HN -0.167 nan 8.280 nan 0.000 0.522 172 L N 0.119 121.310 121.223 -0.053 0.000 2.017 172 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 172 L C 2.762 179.541 176.870 -0.152 0.000 1.073 172 L CA 1.835 56.592 54.840 -0.139 0.000 0.745 172 L CB -0.591 41.479 42.059 0.018 0.000 0.894 172 L HN 0.174 nan 8.230 nan 0.000 0.432 173 R N 0.146 120.598 120.500 -0.079 0.000 2.080 173 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 173 R C 2.537 178.782 176.300 -0.092 0.000 1.137 173 R CA 1.972 58.034 56.100 -0.063 0.000 0.943 173 R CB -0.319 29.964 30.300 -0.028 0.000 0.846 173 R HN 0.347 nan 8.270 nan 0.000 0.431 174 S N -0.273 115.361 115.700 -0.109 0.000 2.555 174 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 174 S C 1.808 176.309 174.600 -0.165 0.000 0.978 174 S CA 0.462 58.596 58.200 -0.109 0.000 0.934 174 S CB -0.092 63.063 63.200 -0.075 0.000 0.766 174 S HN 0.398 nan 8.310 nan 0.000 0.533 175 L N 0.925 121.995 121.223 -0.255 0.000 2.162 175 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 175 L C 2.491 179.267 176.870 -0.156 0.000 1.086 175 L CA 0.679 55.354 54.840 -0.275 0.000 0.778 175 L CB -0.464 41.340 42.059 -0.425 0.000 0.928 175 L HN 0.377 nan 8.230 nan 0.000 0.446 176 N N 0.681 119.306 118.700 -0.126 0.000 2.223 176 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 176 N C 0.844 176.317 175.510 -0.062 0.000 1.016 176 N CA 1.010 54.012 53.050 -0.079 0.000 0.863 176 N CB 0.039 38.489 38.487 -0.061 0.000 0.983 176 N HN 0.297 nan 8.380 nan 0.000 0.429 177 K N 0.843 121.204 120.400 -0.064 0.000 2.878 177 K HA 0.151 4.471 4.320 -0.000 0.000 0.242 177 K C -0.218 176.354 176.600 -0.046 0.000 0.985 177 K CA 0.211 56.469 56.287 -0.048 0.000 1.168 177 K CB 0.017 32.490 32.500 -0.044 0.000 0.993 177 K HN 0.129 nan 8.250 nan 0.000 0.476 178 L N 0.217 121.410 121.223 -0.050 0.000 2.371 178 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 178 L C -2.031 174.817 176.870 -0.037 0.000 1.006 178 L CA -2.458 52.356 54.840 -0.044 0.000 0.818 178 L CB 1.506 43.533 42.059 -0.053 0.000 1.354 178 L HN -0.027 nan 8.230 nan 0.000 0.415 179 P HA 0.042 nan 4.420 nan 0.000 0.275 179 P C -0.755 176.529 177.300 -0.027 0.000 1.262 179 P CA -0.308 62.777 63.100 -0.025 0.000 0.834 179 P CB 0.330 32.017 31.700 -0.022 0.000 1.098 180 R N 0.676 121.162 120.500 -0.023 0.000 2.296 180 R HA 0.072 4.412 4.340 -0.000 0.000 0.323 180 R C 0.333 176.617 176.300 -0.026 0.000 1.067 180 R CA -0.094 55.992 56.100 -0.023 0.000 0.946 180 R CB 0.103 30.392 30.300 -0.018 0.000 0.991 180 R HN 0.396 nan 8.270 nan 0.000 0.448 181 Q N 4.931 124.712 119.800 -0.031 0.000 2.664 181 Q HA 0.096 4.436 4.340 -0.000 0.000 0.223 181 Q C -0.277 175.703 176.000 -0.033 0.000 1.298 181 Q CA -0.170 55.612 55.803 -0.035 0.000 0.965 181 Q CB -0.050 28.663 28.738 -0.043 0.000 1.510 181 Q HN 0.551 nan 8.270 nan 0.000 0.567 182 L N 0.895 122.101 121.223 -0.028 0.000 2.513 182 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 182 L C -1.850 175.005 176.870 -0.025 0.000 1.187 182 L CA -1.932 52.894 54.840 -0.023 0.000 0.895 182 L CB -0.617 41.431 42.059 -0.019 0.000 1.147 182 L HN 0.343 nan 8.230 nan 0.000 0.483 183 P HA -0.140 nan 4.420 nan 0.000 0.258 183 P C -0.425 176.861 177.300 -0.023 0.000 1.128 183 P CA 0.437 63.525 63.100 -0.021 0.000 0.760 183 P CB 0.151 31.843 31.700 -0.013 0.000 0.715 184 L N 3.819 125.025 121.223 -0.029 0.000 2.357 184 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 184 L C 0.767 177.624 176.870 -0.022 0.000 1.080 184 L CA -0.183 54.639 54.840 -0.030 0.000 0.803 184 L CB 0.945 42.977 42.059 -0.044 0.000 1.174 184 L HN 0.373 nan 8.230 nan 0.000 0.443 185 E N 2.154 122.343 120.200 -0.020 0.000 2.301 185 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 185 E C -0.858 175.734 176.600 -0.014 0.000 1.030 185 E CA -0.501 55.890 56.400 -0.015 0.000 0.852 185 E CB 2.102 31.794 29.700 -0.013 0.000 1.060 185 E HN 0.207 nan 8.360 nan 0.000 0.401 186 V N 3.297 123.204 119.914 -0.012 0.000 2.311 186 V HA 0.034 4.154 4.120 -0.000 0.000 0.275 186 V C -0.123 175.966 176.094 -0.008 0.000 1.022 186 V CA -0.803 61.491 62.300 -0.010 0.000 0.830 186 V CB 1.201 33.017 31.823 -0.011 0.000 1.012 186 V HN 0.491 nan 8.190 nan 0.000 0.452 187 D N 5.278 125.674 120.400 -0.007 0.000 2.336 187 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 187 D C 0.376 176.674 176.300 -0.004 0.000 1.213 187 D CA -0.023 53.974 54.000 -0.005 0.000 0.870 187 D CB 0.956 41.753 40.800 -0.004 0.000 1.076 187 D HN 0.465 nan 8.370 nan 0.000 0.483 188 L N 3.686 124.906 121.223 -0.004 0.000 2.984 188 L HA 0.154 4.494 4.340 -0.000 0.000 0.246 188 L C 1.711 178.579 176.870 -0.003 0.000 1.268 188 L CA -0.296 54.541 54.840 -0.004 0.000 1.054 188 L CB -0.016 42.040 42.059 -0.005 0.000 1.393 188 L HN 0.364 nan 8.230 nan 0.000 0.532 189 T N -0.268 114.284 114.554 -0.002 0.000 2.595 189 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 189 T C 1.447 176.146 174.700 -0.001 0.000 1.058 189 T CA 1.358 63.457 62.100 -0.002 0.000 1.166 189 T CB -0.039 68.829 68.868 -0.001 0.000 0.863 189 T HN 0.296 nan 8.240 nan 0.000 0.415 190 K N 1.792 122.192 120.400 -0.000 0.000 2.836 190 K HA 0.374 4.694 4.320 -0.000 0.000 0.236 190 K C 0.100 176.701 176.600 0.001 0.000 1.015 190 K CA -0.492 55.796 56.287 0.001 0.000 1.194 190 K CB -0.091 32.410 32.500 0.003 0.000 1.002 190 K HN 0.256 nan 8.250 nan 0.000 0.479 191 A N 1.883 124.702 122.820 -0.001 0.000 2.401 191 A HA 0.061 4.381 4.320 -0.000 0.000 0.259 191 A C 0.150 177.733 177.584 -0.002 0.000 1.103 191 A CA -0.333 51.703 52.037 -0.001 0.000 0.789 191 A CB 0.261 19.259 19.000 -0.003 0.000 1.035 191 A HN 0.272 nan 8.150 nan 0.000 0.491 192 K N 2.052 122.450 120.400 -0.002 0.000 2.472 192 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 192 K C 0.352 176.949 176.600 -0.005 0.000 1.028 192 K CA 0.346 56.631 56.287 -0.004 0.000 1.045 192 K CB 0.203 32.700 32.500 -0.005 0.000 0.902 192 K HN 0.775 nan 8.250 nan 0.000 0.478 193 R N 2.497 122.994 120.500 -0.005 0.000 2.446 193 R HA 0.098 4.438 4.340 -0.000 0.000 0.254 193 R C 0.185 176.481 176.300 -0.007 0.000 0.918 193 R CA 0.047 56.144 56.100 -0.006 0.000 1.069 193 R CB 0.821 31.118 30.300 -0.005 0.000 1.194 193 R HN 0.634 nan 8.270 nan 0.000 0.534 194 Q N -0.690 119.105 119.800 -0.007 0.000 2.587 194 Q HA 0.230 4.570 4.340 -0.000 0.000 0.293 194 Q C -0.478 175.517 176.000 -0.010 0.000 1.083 194 Q CA -0.880 54.917 55.803 -0.008 0.000 0.792 194 Q CB 1.730 30.463 28.738 -0.008 0.000 1.484 194 Q HN -0.157 nan 8.270 nan 0.000 0.446 195 D N -0.066 120.327 120.400 -0.011 0.000 2.197 195 D HA 0.041 4.681 4.640 -0.000 0.000 0.212 195 D C 0.480 176.772 176.300 -0.014 0.000 0.963 195 D CA 0.413 54.406 54.000 -0.012 0.000 0.864 195 D CB 0.277 41.070 40.800 -0.012 0.000 1.009 195 D HN 0.254 nan 8.370 nan 0.000 0.479 196 L N 2.050 123.265 121.223 -0.013 0.000 2.615 196 L HA -0.080 4.260 4.340 -0.000 0.000 0.284 196 L C -0.125 176.737 176.870 -0.012 0.000 1.237 196 L CA 1.027 55.859 54.840 -0.013 0.000 0.905 196 L CB 0.351 42.402 42.059 -0.013 0.000 1.149 196 L HN 0.002 nan 8.230 nan 0.000 0.499 197 E N 6.333 126.526 120.200 -0.012 0.000 3.037 197 E HA 0.217 4.567 4.350 -0.000 0.000 0.220 197 E C -1.895 174.702 176.600 -0.005 0.000 1.142 197 E CA -1.555 54.839 56.400 -0.010 0.000 0.888 197 E CB 1.257 30.948 29.700 -0.015 0.000 1.329 197 E HN 0.452 nan 8.360 nan 0.000 0.409 198 P HA -0.266 nan 4.420 nan 0.000 0.217 198 P C 1.662 178.967 177.300 0.008 0.000 1.162 198 P CA 1.922 65.021 63.100 -0.001 0.000 0.901 198 P CB 0.260 31.959 31.700 -0.003 0.000 0.793 199 S N -1.313 114.393 115.700 0.010 0.000 2.370 199 S HA -0.144 4.325 4.470 -0.000 0.000 0.226 199 S C 2.004 176.618 174.600 0.024 0.000 1.033 199 S CA 1.680 59.891 58.200 0.018 0.000 1.011 199 S CB -1.774 61.436 63.200 0.017 0.000 0.852 199 S HN -0.041 nan 8.310 nan 0.000 0.457 200 V N 2.413 122.336 119.914 0.016 0.000 2.261 200 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 200 V C 2.886 178.999 176.094 0.032 0.000 1.047 200 V CA 2.230 64.540 62.300 0.018 0.000 1.015 200 V CB -1.075 30.746 31.823 -0.003 0.000 0.642 200 V HN 0.510 nan 8.190 nan 0.000 0.446 201 E N 0.543 120.758 120.200 0.026 0.000 2.097 201 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 201 E C 2.201 178.845 176.600 0.074 0.000 1.000 201 E CA 1.967 58.390 56.400 0.038 0.000 0.804 201 E CB -0.312 29.393 29.700 0.007 0.000 0.740 201 E HN 0.622 nan 8.360 nan 0.000 0.454 202 E N -0.577 119.660 120.200 0.062 0.000 2.031 202 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 202 E C 2.013 178.680 176.600 0.111 0.000 0.994 202 E CA 1.081 57.538 56.400 0.094 0.000 0.800 202 E CB -0.288 29.450 29.700 0.063 0.000 0.752 202 E HN 0.373 nan 8.360 nan 0.000 0.447 203 A N 1.469 124.334 122.820 0.075 0.000 1.892 203 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 203 A C 2.164 179.790 177.584 0.070 0.000 1.188 203 A CA 1.693 53.770 52.037 0.066 0.000 0.631 203 A CB -0.571 18.462 19.000 0.055 0.000 0.822 203 A HN 0.140 nan 8.150 nan 0.000 0.447 204 R N -2.191 118.358 120.500 0.082 0.000 2.062 204 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 204 R C 2.139 178.499 176.300 0.101 0.000 1.136 204 R CA 1.856 58.005 56.100 0.082 0.000 0.948 204 R CB -0.514 29.833 30.300 0.080 0.000 0.845 204 R HN 0.656 nan 8.270 nan 0.000 0.430 205 Y N 1.643 121.949 120.300 0.010 0.000 2.403 205 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 205 Y C 1.417 177.322 175.900 0.009 0.000 1.143 205 Y CA 1.447 59.551 58.100 0.008 0.000 1.257 205 Y CB -0.109 38.354 38.460 0.006 0.000 0.984 205 Y HN 0.126 nan 8.280 nan 0.000 0.550 206 N N -0.651 118.019 118.700 -0.051 0.000 2.424 206 N HA -0.079 4.661 4.740 -0.000 0.000 0.178 206 N C 1.878 177.327 175.510 -0.102 0.000 1.060 206 N CA 1.053 54.030 53.050 -0.121 0.000 0.901 206 N CB -0.296 38.187 38.487 -0.008 0.000 0.979 206 N HN 0.478 nan 8.380 nan 0.000 0.451 207 S N -0.570 115.095 115.700 -0.057 0.000 2.481 207 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 207 S C 1.606 176.169 174.600 -0.060 0.000 0.996 207 S CA 0.254 58.432 58.200 -0.036 0.000 0.942 207 S CB -0.596 62.604 63.200 0.000 0.000 0.768 207 S HN 0.279 nan 8.310 nan 0.000 0.520 208 C N 1.957 121.191 119.300 -0.111 0.000 2.480 208 C HA 0.502 4.962 4.460 -0.000 0.000 0.317 208 C C 1.158 176.071 174.990 -0.127 0.000 1.300 208 C CA -0.965 57.987 59.018 -0.111 0.000 1.706 208 C CB -1.904 25.759 27.740 -0.129 0.000 1.840 208 C HN 0.488 nan 8.230 nan 0.000 0.596 209 R N 0.000 120.428 120.500 -0.119 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 209 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535