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_R 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 0.000 176.843 176.870 -0.045 0.000 1.165 24 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 24 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 25 C N -1.765 117.519 119.300 -0.026 0.000 2.705 25 C HA 0.462 4.922 4.460 -0.000 0.000 0.311 25 C C 1.167 176.152 174.990 -0.008 0.000 1.576 25 C CA -0.897 58.124 59.018 0.005 0.000 2.161 25 C CB -0.266 27.492 27.740 0.029 0.000 2.032 25 C HN 0.392 nan 8.230 nan 0.000 0.616 26 F N 1.452 121.364 119.950 -0.064 0.000 2.608 26 F HA 0.433 4.960 4.527 -0.000 0.000 0.380 26 F C 1.472 177.238 175.800 -0.057 0.000 1.083 26 F CA 2.054 60.011 58.000 -0.072 0.000 1.266 26 F CB 0.090 39.046 39.000 -0.074 0.000 1.076 26 F HN 1.252 nan 8.300 nan 0.000 0.574 27 G N 4.042 112.407 108.800 -0.725 0.000 2.213 27 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 27 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 27 G C 0.656 175.422 174.900 -0.223 0.000 0.991 27 G CA 0.391 45.274 45.100 -0.361 0.000 0.629 27 G HN 0.627 nan 8.290 nan 0.000 0.517 28 Q N -0.576 119.097 119.800 -0.212 0.000 2.171 28 Q HA 0.359 4.699 4.340 -0.000 0.000 0.218 28 Q C 0.804 176.707 176.000 -0.163 0.000 0.822 28 Q CA -0.121 55.596 55.803 -0.142 0.000 0.987 28 Q CB 1.030 29.717 28.738 -0.086 0.000 1.144 28 Q HN 0.539 nan 8.270 nan 0.000 0.494 29 C N 1.273 120.426 119.300 -0.244 0.000 2.500 29 C HA 0.325 4.785 4.460 -0.000 0.000 0.367 29 C C 0.301 175.141 174.990 -0.250 0.000 1.283 29 C CA -0.269 58.598 59.018 -0.252 0.000 2.456 29 C CB 0.718 28.247 27.740 -0.352 0.000 2.457 29 C HN 0.401 nan 8.230 nan 0.000 0.632 30 Q N 0.140 119.814 119.800 -0.210 0.000 2.323 30 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 30 Q C -1.727 174.189 176.000 -0.139 0.000 1.048 30 Q CA -0.438 55.282 55.803 -0.138 0.000 0.792 30 Q CB 1.127 29.827 28.738 -0.063 0.000 1.280 30 Q HN 0.742 nan 8.270 nan 0.000 0.441 31 Y N 1.351 121.651 120.300 0.001 0.000 2.497 31 Y HA 0.039 4.589 4.550 -0.000 0.000 0.334 31 Y C 1.170 177.100 175.900 0.050 0.000 1.199 31 Y CA 0.520 58.648 58.100 0.046 0.000 1.425 31 Y CB 0.936 39.466 38.460 0.117 0.000 1.291 31 Y HN 0.551 nan 8.280 nan 0.000 0.562 32 T N -0.691 113.998 114.554 0.225 0.000 2.868 32 T HA 0.369 4.719 4.350 -0.000 0.000 0.292 32 T C 1.251 176.071 174.700 0.200 0.000 1.028 32 T CA -0.396 61.794 62.100 0.150 0.000 1.059 32 T CB 1.431 70.365 68.868 0.109 0.000 0.991 32 T HN 0.791 nan 8.240 nan 0.000 0.531 33 A N 0.695 123.604 122.820 0.148 0.000 1.917 33 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 33 A C 2.317 180.011 177.584 0.183 0.000 1.182 33 A CA 1.972 54.117 52.037 0.180 0.000 0.633 33 A CB -1.110 17.958 19.000 0.113 0.000 0.819 33 A HN 1.031 nan 8.150 nan 0.000 0.448 34 E N -0.729 119.543 120.200 0.121 0.000 2.031 34 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 34 E C 2.112 178.754 176.600 0.070 0.000 0.994 34 E CA 1.393 57.841 56.400 0.080 0.000 0.800 34 E CB -0.145 29.591 29.700 0.060 0.000 0.752 34 E HN 0.777 nan 8.360 nan 0.000 0.447 35 E N -0.568 119.703 120.200 0.118 0.000 2.072 35 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 35 E C 2.034 178.651 176.600 0.028 0.000 0.985 35 E CA 1.044 57.513 56.400 0.115 0.000 0.801 35 E CB -0.257 29.592 29.700 0.249 0.000 0.750 35 E HN 0.326 nan 8.360 nan 0.000 0.452 36 Y N 1.534 121.839 120.300 0.010 0.000 2.128 36 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 36 Y C 2.290 178.139 175.900 -0.085 0.000 1.154 36 Y CA 2.368 60.402 58.100 -0.109 0.000 1.149 36 Y CB -0.552 37.894 38.460 -0.023 0.000 0.976 36 Y HN 0.060 nan 8.280 nan 0.000 0.505 37 Q N 0.141 119.702 119.800 -0.398 0.000 2.084 37 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 37 Q C 2.382 178.181 176.000 -0.336 0.000 0.978 37 Q CA 1.616 57.154 55.803 -0.442 0.000 0.844 37 Q CB -0.386 28.297 28.738 -0.092 0.000 0.898 37 Q HN 0.632 nan 8.270 nan 0.000 0.426 38 A N 0.859 123.557 122.820 -0.205 0.000 1.877 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 38 A C 1.992 179.452 177.584 -0.207 0.000 1.186 38 A CA 1.395 53.338 52.037 -0.157 0.000 0.620 38 A CB -0.664 18.282 19.000 -0.090 0.000 0.822 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 I N -1.045 119.372 120.570 -0.255 0.000 2.252 39 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 39 I C 2.782 178.729 176.117 -0.284 0.000 1.102 39 I CA 1.125 62.265 61.300 -0.266 0.000 1.385 39 I CB -0.365 37.477 38.000 -0.263 0.000 1.064 39 I HN 0.315 nan 8.210 nan 0.000 0.414 40 Q N 1.334 120.879 119.800 -0.424 0.000 2.077 40 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 40 Q C 2.166 178.038 176.000 -0.213 0.000 0.989 40 Q CA 1.888 57.482 55.803 -0.349 0.000 0.853 40 Q CB -0.163 28.250 28.738 -0.542 0.000 0.907 40 Q HN 0.498 nan 8.270 nan 0.000 0.418 41 K N -0.442 119.831 120.400 -0.213 0.000 2.025 41 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 41 K C 2.075 178.597 176.600 -0.130 0.000 1.049 41 K CA 1.090 57.292 56.287 -0.142 0.000 0.933 41 K CB -0.225 32.202 32.500 -0.122 0.000 0.714 41 K HN 0.162 nan 8.250 nan 0.000 0.438 42 A N 1.453 124.183 122.820 -0.150 0.000 1.940 42 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 42 A C 2.092 179.582 177.584 -0.158 0.000 1.176 42 A CA 1.365 53.312 52.037 -0.150 0.000 0.631 42 A CB -0.749 18.146 19.000 -0.174 0.000 0.814 42 A HN 0.190 nan 8.150 nan 0.000 0.446 43 L N -1.128 119.999 121.223 -0.159 0.000 2.191 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 43 L C 2.750 179.555 176.870 -0.107 0.000 1.103 43 L CA 1.057 55.817 54.840 -0.132 0.000 0.769 43 L CB -0.407 41.606 42.059 -0.075 0.000 0.908 43 L HN 0.379 nan 8.230 nan 0.000 0.438 44 R N -0.144 120.298 120.500 -0.097 0.000 2.148 44 R HA -0.068 4.272 4.340 -0.000 0.000 0.227 44 R C 0.592 176.838 176.300 -0.089 0.000 1.103 44 R CA 0.338 56.389 56.100 -0.083 0.000 0.983 44 R CB -0.200 30.060 30.300 -0.067 0.000 0.874 44 R HN 0.495 nan 8.270 nan 0.000 0.451 45 Q N 1.500 121.242 119.800 -0.096 0.000 2.304 45 Q HA -0.016 4.324 4.340 -0.000 0.000 0.301 45 Q C -0.172 175.762 176.000 -0.111 0.000 1.063 45 Q CA 0.541 56.292 55.803 -0.087 0.000 0.947 45 Q CB 0.486 29.171 28.738 -0.088 0.000 1.201 45 Q HN 0.086 nan 8.270 nan 0.000 0.389 46 R N 1.972 122.427 120.500 -0.075 0.000 2.528 46 R HA 0.447 4.787 4.340 -0.000 0.000 0.271 46 R C -0.075 176.202 176.300 -0.038 0.000 1.056 46 R CA -0.576 55.460 56.100 -0.107 0.000 1.117 46 R CB 0.452 30.759 30.300 0.012 0.000 1.085 46 R HN 0.536 nan 8.270 nan 0.000 0.530 47 L N -0.426 120.773 121.223 -0.040 0.000 2.343 47 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 47 L C 0.898 177.922 176.870 0.257 0.000 1.056 47 L CA -0.987 53.872 54.840 0.031 0.000 0.804 47 L CB 0.775 42.681 42.059 -0.254 0.000 1.203 47 L HN 0.593 nan 8.230 nan 0.000 0.440 48 G N 0.956 109.928 108.800 0.287 0.000 2.683 48 G HA2 0.287 4.247 3.960 -0.000 0.000 0.260 48 G HA3 0.287 4.247 3.960 -0.000 0.000 0.260 48 G C -1.823 173.186 174.900 0.182 0.000 1.238 48 G CA -0.957 44.265 45.100 0.203 0.000 0.934 48 G HN 0.581 nan 8.290 nan 0.000 0.534 49 P HA -0.069 nan 4.420 nan 0.000 0.221 49 P C 1.579 178.866 177.300 -0.022 0.000 1.145 49 P CA 1.081 64.185 63.100 0.007 0.000 0.795 49 P CB 0.186 31.869 31.700 -0.029 0.000 0.775 50 E N -1.466 118.692 120.200 -0.070 0.000 2.472 50 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 50 E C 1.046 177.444 176.600 -0.336 0.000 1.046 50 E CA 1.128 57.403 56.400 -0.209 0.000 0.871 50 E CB -0.949 28.583 29.700 -0.280 0.000 0.806 50 E HN 0.420 nan 8.360 nan 0.000 0.533 51 Y N 0.676 120.951 120.300 -0.041 0.000 2.500 51 Y HA 0.149 4.699 4.550 -0.000 0.000 0.284 51 Y C 1.204 177.046 175.900 -0.098 0.000 1.118 51 Y CA -0.370 57.691 58.100 -0.064 0.000 1.241 51 Y CB 0.506 38.940 38.460 -0.044 0.000 1.171 51 Y HN -0.090 nan 8.280 nan 0.000 0.540 52 I N 1.648 122.258 120.570 0.068 0.000 2.471 52 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 52 I C 0.439 176.468 176.117 -0.148 0.000 1.079 52 I CA -0.193 61.088 61.300 -0.032 0.000 1.398 52 I CB 0.097 38.111 38.000 0.022 0.000 1.403 52 I HN 0.033 nan 8.210 nan 0.000 0.530 53 S N 4.368 119.869 115.700 -0.331 0.000 2.709 53 S HA 0.912 5.382 4.470 -0.000 0.000 0.302 53 S C -0.317 174.032 174.600 -0.418 0.000 1.127 53 S CA -0.706 57.258 58.200 -0.393 0.000 0.905 53 S CB 2.265 65.169 63.200 -0.493 0.000 1.151 53 S HN 0.698 nan 8.310 nan 0.000 0.510 54 S N -0.342 115.260 115.700 -0.163 0.000 2.607 54 S HA 0.886 5.356 4.470 -0.000 0.000 0.273 54 S C -0.939 173.804 174.600 0.238 0.000 1.148 54 S CA -1.226 57.025 58.200 0.086 0.000 0.833 54 S CB 1.697 64.927 63.200 0.050 0.000 1.130 54 S HN 1.213 nan 8.310 nan 0.000 0.470 55 R N -0.230 120.427 120.500 0.261 0.000 2.817 55 R HA 0.683 5.023 4.340 -0.000 0.000 0.268 55 R C -1.284 175.079 176.300 0.105 0.000 1.027 55 R CA -1.113 55.094 56.100 0.177 0.000 0.928 55 R CB 0.841 31.237 30.300 0.161 0.000 1.228 55 R HN 0.481 nan 8.270 nan 0.000 0.469 56 M N 1.899 121.542 119.600 0.072 0.000 2.084 56 M HA 0.385 4.865 4.480 -0.000 0.000 0.351 56 M C -0.132 176.194 176.300 0.043 0.000 1.240 56 M CA -0.677 54.654 55.300 0.052 0.000 1.083 56 M CB 1.038 33.663 32.600 0.042 0.000 1.593 56 M HN 0.891 nan 8.290 nan 0.000 0.463 57 A N 2.997 125.841 122.820 0.040 0.000 2.313 57 A HA 0.569 4.889 4.320 -0.000 0.000 0.261 57 A C 1.359 178.960 177.584 0.030 0.000 1.090 57 A CA 0.157 52.213 52.037 0.032 0.000 0.807 57 A CB -0.109 18.910 19.000 0.030 0.000 1.055 57 A HN 0.988 nan 8.150 nan 0.000 0.492 58 G N 0.413 109.230 108.800 0.029 0.000 2.442 58 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 58 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 58 G C 1.170 176.084 174.900 0.024 0.000 1.141 58 G CA 1.115 46.233 45.100 0.029 0.000 0.763 58 G HN 1.323 nan 8.290 nan 0.000 0.554 59 G N 0.020 108.833 108.800 0.021 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 1.201 176.111 174.900 0.018 0.000 1.189 59 G CA 0.443 45.553 45.100 0.017 0.000 0.856 59 G HN 1.338 nan 8.290 nan 0.000 0.510 60 G N -0.169 108.643 108.800 0.021 0.000 2.305 60 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G C 0.115 175.027 174.900 0.021 0.000 1.036 60 G CA 0.546 45.658 45.100 0.021 0.000 0.887 60 G HN 1.056 nan 8.290 nan 0.000 0.505 61 Q N -1.137 118.678 119.800 0.025 0.000 2.356 61 Q HA 0.667 5.007 4.340 -0.000 0.000 0.270 61 Q C -0.101 175.920 176.000 0.035 0.000 1.058 61 Q CA -1.242 54.576 55.803 0.026 0.000 0.802 61 Q CB 2.099 30.851 28.738 0.023 0.000 1.303 61 Q HN 0.178 nan 8.270 nan 0.000 0.444 62 K N 1.539 121.960 120.400 0.036 0.000 2.489 62 K HA 0.203 4.523 4.320 -0.000 0.000 0.278 62 K C -1.155 175.481 176.600 0.061 0.000 1.000 62 K CA -0.013 56.303 56.287 0.048 0.000 1.012 62 K CB 0.609 33.130 32.500 0.036 0.000 0.903 62 K HN 0.533 nan 8.250 nan 0.000 0.485 63 V N 5.049 125.018 119.914 0.092 0.000 2.525 63 V HA 0.188 4.308 4.120 -0.000 0.000 0.299 63 V C -0.443 175.767 176.094 0.192 0.000 1.034 63 V CA -1.003 61.367 62.300 0.117 0.000 0.863 63 V CB 1.485 33.368 31.823 0.101 0.000 0.999 63 V HN 0.911 nan 8.190 nan 0.000 0.423 64 C N 5.463 124.861 119.300 0.163 0.000 2.405 64 C HA 0.877 5.337 4.460 -0.000 0.000 0.365 64 C C -0.235 174.911 174.990 0.261 0.000 1.233 64 C CA -0.559 58.553 59.018 0.157 0.000 2.230 64 C CB -0.016 27.778 27.740 0.090 0.000 2.443 64 C HN 0.949 nan 8.230 nan 0.000 0.556 65 Y N -0.487 119.842 120.300 0.048 0.000 2.713 65 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 65 Y C -1.430 174.494 175.900 0.040 0.000 1.222 65 Y CA -1.520 56.603 58.100 0.039 0.000 1.061 65 Y CB 0.429 38.908 38.460 0.031 0.000 1.314 65 Y HN 0.487 nan 8.280 nan 0.000 0.453 66 I N 2.114 122.757 120.570 0.121 0.000 2.441 66 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 66 I C -0.527 175.661 176.117 0.118 0.000 0.994 66 I CA -0.873 60.433 61.300 0.010 0.000 1.144 66 I CB 1.822 39.833 38.000 0.018 0.000 1.314 66 I HN 0.602 nan 8.210 nan 0.000 0.445 67 E N 3.438 123.637 120.200 -0.000 0.000 2.360 67 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 67 E C 1.094 177.672 176.600 -0.038 0.000 1.022 67 E CA 0.038 56.475 56.400 0.063 0.000 0.887 67 E CB 1.180 30.882 29.700 0.002 0.000 0.990 67 E HN 0.864 nan 8.360 nan 0.000 0.426 68 G N 3.187 112.032 108.800 0.076 0.000 2.556 68 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 68 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 68 G C 1.271 176.203 174.900 0.053 0.000 1.156 68 G CA 1.460 46.600 45.100 0.067 0.000 0.766 68 G HN 0.840 nan 8.290 nan 0.000 0.583 69 H N 0.127 119.248 119.070 0.085 0.000 2.456 69 H HA 0.106 4.662 4.556 -0.000 0.000 0.296 69 H C 2.324 177.702 175.328 0.084 0.000 1.079 69 H CA 1.064 57.161 56.048 0.082 0.000 1.322 69 H CB -0.254 29.551 29.762 0.072 0.000 1.388 69 H HN 0.288 nan 8.280 nan 0.000 0.538 70 R N 0.711 120.959 120.500 -0.419 0.000 2.073 70 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 70 R C 2.621 178.903 176.300 -0.030 0.000 1.120 70 R CA 1.045 57.045 56.100 -0.168 0.000 0.967 70 R CB -0.259 29.962 30.300 -0.132 0.000 0.862 70 R HN 0.227 nan 8.270 nan 0.000 0.436 71 V N 1.701 121.577 119.914 -0.064 0.000 2.343 71 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 71 V C 2.401 178.431 176.094 -0.108 0.000 1.051 71 V CA 1.537 63.784 62.300 -0.090 0.000 1.036 71 V CB -0.414 31.364 31.823 -0.075 0.000 0.654 71 V HN 0.215 nan 8.190 nan 0.000 0.451 72 I N 0.537 121.097 120.570 -0.017 0.000 2.208 72 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 72 I C 2.349 178.513 176.117 0.078 0.000 1.097 72 I CA 1.538 62.874 61.300 0.061 0.000 1.363 72 I CB -0.438 37.684 38.000 0.203 0.000 1.051 72 I HN 0.361 nan 8.210 nan 0.000 0.413 73 N N 0.601 119.352 118.700 0.085 0.000 2.270 73 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 73 N C 1.927 177.451 175.510 0.023 0.000 1.016 73 N CA 1.001 54.110 53.050 0.098 0.000 0.870 73 N CB -0.239 38.321 38.487 0.121 0.000 0.979 73 N HN 0.312 nan 8.380 nan 0.000 0.431 74 L N 0.554 121.748 121.223 -0.047 0.000 2.046 74 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 74 L C 2.342 179.068 176.870 -0.239 0.000 1.077 74 L CA 1.193 55.948 54.840 -0.142 0.000 0.747 74 L CB -0.419 41.510 42.059 -0.216 0.000 0.896 74 L HN 0.114 nan 8.230 nan 0.000 0.432 75 A N 0.066 122.699 122.820 -0.312 0.000 1.877 75 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 75 A C 2.045 179.508 177.584 -0.201 0.000 1.186 75 A CA 1.870 53.595 52.037 -0.520 0.000 0.620 75 A CB -0.621 17.637 19.000 -1.238 0.000 0.822 75 A HN 0.435 nan 8.150 nan 0.000 0.443 76 N N 0.076 118.851 118.700 0.125 0.000 2.104 76 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 76 N C 1.560 177.196 175.510 0.209 0.000 1.024 76 N CA 1.502 54.791 53.050 0.398 0.000 0.853 76 N CB -0.311 38.418 38.487 0.404 0.000 1.008 76 N HN 0.494 nan 8.380 nan 0.000 0.424 77 E N 0.300 120.539 120.200 0.065 0.000 2.112 77 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 77 E C 1.878 178.424 176.600 -0.090 0.000 0.979 77 E CA 0.390 56.799 56.400 0.015 0.000 0.814 77 E CB -0.207 29.492 29.700 -0.003 0.000 0.762 77 E HN 0.271 nan 8.360 nan 0.000 0.460 78 M N -0.348 119.089 119.600 -0.271 0.000 2.099 78 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 78 M C 1.133 177.132 176.300 -0.501 0.000 1.067 78 M CA 1.539 56.507 55.300 -0.553 0.000 1.124 78 M CB -0.064 31.909 32.600 -1.045 0.000 1.353 78 M HN -0.008 nan 8.290 nan 0.000 0.410 79 F N -0.309 119.655 119.950 0.023 0.000 2.706 79 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 79 F C 1.123 177.029 175.800 0.176 0.000 1.095 79 F CA 0.058 58.128 58.000 0.116 0.000 1.244 79 F CB -0.356 38.743 39.000 0.164 0.000 1.063 79 F HN 0.212 nan 8.300 nan 0.000 0.582 80 G N 0.418 109.417 108.800 0.331 0.000 2.788 80 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 80 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 80 G C 0.218 175.290 174.900 0.287 0.000 1.147 80 G CA -0.410 44.836 45.100 0.244 0.000 0.755 80 G HN 0.390 nan 8.290 nan 0.000 0.634 81 Y N -0.163 120.281 120.300 0.239 0.000 2.365 81 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 81 Y C 1.807 177.751 175.900 0.074 0.000 1.162 81 Y CA 2.015 60.223 58.100 0.181 0.000 1.260 81 Y CB -0.308 38.217 38.460 0.108 0.000 0.976 81 Y HN 0.713 nan 8.280 nan 0.000 0.548 82 N N -0.655 117.689 118.700 -0.592 0.000 2.214 82 N HA 0.251 4.991 4.740 -0.000 0.000 0.214 82 N C 1.420 176.937 175.510 0.012 0.000 1.132 82 N CA 0.237 53.056 53.050 -0.385 0.000 0.856 82 N CB 0.249 38.357 38.487 -0.632 0.000 1.020 82 N HN 0.317 nan 8.380 nan 0.000 0.509 83 G N 0.202 109.093 108.800 0.152 0.000 2.986 83 G HA2 0.079 4.039 3.960 -0.000 0.000 0.213 83 G HA3 0.079 4.039 3.960 -0.000 0.000 0.213 83 G C -0.207 174.947 174.900 0.423 0.000 1.156 83 G CA -0.342 44.939 45.100 0.302 0.000 0.763 83 G HN 0.498 nan 8.290 nan 0.000 0.547 84 W N -1.462 119.987 121.300 0.248 0.000 3.118 84 W HA 0.796 5.456 4.660 -0.000 0.000 0.328 84 W C -1.169 175.425 176.519 0.125 0.000 1.239 84 W CA -1.624 55.818 57.345 0.162 0.000 1.176 84 W CB 1.013 30.464 29.460 -0.015 0.000 1.433 84 W HN 0.215 nan 8.180 nan 0.000 0.562 85 A N 2.113 124.950 122.820 0.029 0.000 2.602 85 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 85 A C -1.494 176.194 177.584 0.173 0.000 1.114 85 A CA -0.632 51.238 52.037 -0.279 0.000 0.683 85 A CB 2.018 20.682 19.000 -0.560 0.000 1.281 85 A HN 1.361 nan 8.150 nan 0.000 0.416 86 H N -0.769 118.265 119.070 -0.060 0.000 3.079 86 H HA 0.804 5.360 4.556 -0.000 0.000 0.356 86 H C -1.251 174.095 175.328 0.031 0.000 1.221 86 H CA -0.063 56.047 56.048 0.103 0.000 1.185 86 H CB 1.203 31.119 29.762 0.257 0.000 1.882 86 H HN 1.251 nan 8.280 nan 0.000 0.543 87 S N 2.041 117.727 115.700 -0.023 0.000 2.627 87 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 87 S C -0.620 174.002 174.600 0.037 0.000 1.127 87 S CA -1.005 57.136 58.200 -0.098 0.000 0.863 87 S CB 1.725 64.884 63.200 -0.067 0.000 1.121 87 S HN 0.538 nan 8.310 nan 0.000 0.479 88 I N 2.616 123.199 120.570 0.021 0.000 2.306 88 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 88 I C 1.560 177.722 176.117 0.075 0.000 1.036 88 I CA -0.486 60.863 61.300 0.081 0.000 1.221 88 I CB 1.489 39.524 38.000 0.059 0.000 1.385 88 I HN 1.017 nan 8.210 nan 0.000 0.472 89 T N 2.017 116.640 114.554 0.115 0.000 2.904 89 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 89 T C 0.663 175.409 174.700 0.077 0.000 1.059 89 T CA 0.741 62.887 62.100 0.077 0.000 1.137 89 T CB 0.127 69.039 68.868 0.073 0.000 0.879 89 T HN 0.626 nan 8.240 nan 0.000 0.467 90 Q N -0.306 119.592 119.800 0.163 0.000 2.574 90 Q HA 0.296 4.636 4.340 -0.000 0.000 0.265 90 Q C -2.328 173.817 176.000 0.241 0.000 0.975 90 Q CA -0.612 55.289 55.803 0.164 0.000 0.923 90 Q CB 1.889 30.689 28.738 0.102 0.000 1.518 90 Q HN 0.406 nan 8.270 nan 0.000 0.401 91 Q N 2.843 122.726 119.800 0.138 0.000 2.321 91 Q HA 0.467 4.807 4.340 -0.000 0.000 0.270 91 Q C -1.759 174.284 176.000 0.071 0.000 1.032 91 Q CA -0.501 55.357 55.803 0.091 0.000 0.784 91 Q CB 1.586 30.337 28.738 0.022 0.000 1.264 91 Q HN 0.591 nan 8.270 nan 0.000 0.448 92 N N 3.422 122.164 118.700 0.070 0.000 2.346 92 N HA 0.266 5.006 4.740 -0.000 0.000 0.289 92 N C -1.423 174.076 175.510 -0.017 0.000 1.027 92 N CA -0.276 52.806 53.050 0.054 0.000 0.864 92 N CB 2.013 40.578 38.487 0.129 0.000 1.370 92 N HN 0.394 nan 8.380 nan 0.000 0.481 93 V N 4.087 123.980 119.914 -0.035 0.000 2.387 93 V HA 0.040 4.160 4.120 -0.000 0.000 0.260 93 V C 0.938 177.011 176.094 -0.035 0.000 1.054 93 V CA -0.114 62.132 62.300 -0.089 0.000 0.967 93 V CB 0.859 32.632 31.823 -0.084 0.000 1.036 93 V HN 0.647 nan 8.190 nan 0.000 0.481 94 D N 4.223 124.593 120.400 -0.050 0.000 2.144 94 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 94 D C 0.170 176.623 176.300 0.255 0.000 0.978 94 D CA 1.700 55.779 54.000 0.133 0.000 0.833 94 D CB 0.138 41.111 40.800 0.287 0.000 0.961 94 D HN 0.613 nan 8.370 nan 0.000 0.470 95 F N -3.236 116.764 119.950 0.084 0.000 2.746 95 F HA 0.455 4.982 4.527 0.000 0.000 0.311 95 F C -1.787 174.070 175.800 0.096 0.000 1.135 95 F CA -1.353 56.701 58.000 0.090 0.000 0.954 95 F CB 1.034 40.098 39.000 0.106 0.000 1.276 95 F HN -0.379 nan 8.300 nan 0.000 0.440 96 V N 2.548 122.631 119.914 0.281 0.000 2.385 96 V HA 0.385 4.505 4.120 -0.000 0.000 0.277 96 V C -1.364 174.967 176.094 0.394 0.000 1.012 96 V CA -0.421 62.020 62.300 0.235 0.000 0.832 96 V CB 1.150 33.030 31.823 0.096 0.000 1.028 96 V HN 0.740 nan 8.190 nan 0.000 0.436 97 D N 3.581 124.302 120.400 0.535 0.000 2.192 97 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 97 D C -0.499 176.059 176.300 0.430 0.000 1.042 97 D CA -0.293 53.964 54.000 0.429 0.000 0.847 97 D CB 2.812 43.831 40.800 0.365 0.000 1.186 97 D HN 0.396 nan 8.370 nan 0.000 0.461 98 L N 2.284 123.643 121.223 0.227 0.000 2.295 98 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 98 L C -0.042 176.836 176.870 0.013 0.000 1.018 98 L CA 0.035 54.846 54.840 -0.048 0.000 0.841 98 L CB 0.427 42.383 42.059 -0.172 0.000 1.218 98 L HN 0.279 nan 8.230 nan 0.000 0.424 99 N N 3.378 122.128 118.700 0.084 0.000 2.184 99 N HA 0.223 4.963 4.740 -0.000 0.000 0.206 99 N C -0.385 175.123 175.510 -0.004 0.000 1.151 99 N CA -0.031 53.025 53.050 0.010 0.000 0.878 99 N CB 0.372 38.789 38.487 -0.117 0.000 1.014 99 N HN 0.733 nan 8.380 nan 0.000 0.512 100 N N -1.304 117.390 118.700 -0.010 0.000 2.622 100 N HA 0.010 4.750 4.740 -0.000 0.000 0.236 100 N C 0.494 175.959 175.510 -0.075 0.000 1.670 100 N CA -0.214 52.823 53.050 -0.020 0.000 1.438 100 N CB -0.043 38.459 38.487 0.024 0.000 1.812 100 N HN -0.041 nan 8.380 nan 0.000 0.991 101 G N 0.304 109.058 108.800 -0.078 0.000 3.519 101 G HA2 0.312 4.272 3.960 -0.000 0.000 0.269 101 G HA3 0.312 4.272 3.960 -0.000 0.000 0.269 101 G C -0.133 174.637 174.900 -0.218 0.000 1.028 101 G CA -0.026 44.994 45.100 -0.134 0.000 0.809 101 G HN 0.117 nan 8.290 nan 0.000 0.521 102 K N -0.004 120.279 120.400 -0.195 0.000 2.221 102 K HA 0.639 4.959 4.320 -0.000 0.000 0.243 102 K C -1.390 174.986 176.600 -0.373 0.000 0.968 102 K CA -0.753 55.402 56.287 -0.219 0.000 0.846 102 K CB 1.989 34.443 32.500 -0.076 0.000 1.141 102 K HN 0.016 nan 8.250 nan 0.000 0.434 103 F N 1.113 120.936 119.950 -0.211 0.000 2.450 103 F HA 0.365 4.892 4.527 0.000 0.000 0.332 103 F C -0.518 174.959 175.800 -0.538 0.000 1.093 103 F CA -0.623 57.265 58.000 -0.187 0.000 1.003 103 F CB 0.981 39.929 39.000 -0.087 0.000 1.151 103 F HN 0.316 nan 8.300 nan 0.000 0.474 104 Y N 1.877 122.378 120.300 0.335 0.000 2.326 104 Y HA 0.622 5.172 4.550 0.000 0.000 0.331 104 Y C -0.708 175.388 175.900 0.327 0.000 0.962 104 Y CA -1.101 57.191 58.100 0.321 0.000 1.167 104 Y CB 1.661 40.322 38.460 0.336 0.000 1.148 104 Y HN 0.203 nan 8.280 nan 0.000 0.463 105 V N 2.399 122.383 119.914 0.117 0.000 2.588 105 V HA 0.868 4.988 4.120 -0.000 0.000 0.304 105 V C -0.009 175.789 176.094 -0.493 0.000 1.042 105 V CA -0.886 61.248 62.300 -0.277 0.000 0.877 105 V CB 2.073 33.783 31.823 -0.187 0.000 0.996 105 V HN 0.882 nan 8.190 nan 0.000 0.425 106 G N 2.801 110.954 108.800 -1.079 0.000 2.626 106 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 106 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 106 G C -1.454 173.072 174.900 -0.623 0.000 1.385 106 G CA -0.466 44.263 45.100 -0.618 0.000 0.957 106 G HN 0.554 nan 8.290 nan 0.000 0.504 107 V N 1.192 120.617 119.914 -0.816 0.000 2.876 107 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 107 V C 0.111 175.620 176.094 -0.975 0.000 1.085 107 V CA -0.825 61.078 62.300 -0.662 0.000 0.945 107 V CB 1.830 33.413 31.823 -0.399 0.000 1.017 107 V HN 1.183 nan 8.190 nan 0.000 0.428 108 C N 2.074 121.062 119.300 -0.520 0.000 2.634 108 C HA 1.033 5.493 4.460 -0.000 0.000 0.313 108 C C -0.047 174.786 174.990 -0.262 0.000 1.198 108 C CA -0.634 58.155 59.018 -0.381 0.000 1.605 108 C CB 0.711 28.381 27.740 -0.118 0.000 2.196 108 C HN 1.328 nan 8.230 nan 0.000 0.486 109 A N 1.713 124.337 122.820 -0.326 0.000 2.449 109 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 109 A C -1.390 175.969 177.584 -0.375 0.000 1.048 109 A CA -0.365 51.552 52.037 -0.199 0.000 0.708 109 A CB 0.843 19.790 19.000 -0.088 0.000 1.274 109 A HN 0.819 nan 8.150 nan 0.000 0.410 110 F N 1.551 121.530 119.950 0.049 0.000 2.402 110 F HA 0.542 5.068 4.527 -0.000 0.000 0.355 110 F C -0.015 175.832 175.800 0.080 0.000 1.123 110 F CA -0.518 57.521 58.000 0.065 0.000 1.021 110 F CB 2.184 41.217 39.000 0.054 0.000 1.160 110 F HN 0.267 nan 8.300 nan 0.000 0.451 111 V N 4.323 124.365 119.914 0.213 0.000 2.448 111 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 111 V C -0.297 175.939 176.094 0.236 0.000 1.025 111 V CA -0.958 61.473 62.300 0.218 0.000 0.859 111 V CB 1.897 33.844 31.823 0.207 0.000 0.988 111 V HN 0.642 nan 8.190 nan 0.000 0.431 112 R N 3.076 123.717 120.500 0.234 0.000 2.246 112 R HA 0.656 4.996 4.340 -0.000 0.000 0.332 112 R C -1.098 175.382 176.300 0.299 0.000 0.974 112 R CA -0.299 55.942 56.100 0.235 0.000 0.837 112 R CB 1.729 32.117 30.300 0.148 0.000 1.145 112 R HN 0.590 nan 8.270 nan 0.000 0.467 113 V N 4.303 124.438 119.914 0.367 0.000 2.472 113 V HA 0.403 4.523 4.120 -0.000 0.000 0.290 113 V C -0.885 175.496 176.094 0.477 0.000 1.037 113 V CA -0.288 62.293 62.300 0.470 0.000 0.908 113 V CB 1.750 33.900 31.823 0.545 0.000 0.985 113 V HN 0.851 nan 8.190 nan 0.000 0.454 114 Q N 4.214 124.290 119.800 0.460 0.000 2.397 114 Q HA 0.531 4.871 4.340 -0.000 0.000 0.275 114 Q C -1.935 174.322 176.000 0.429 0.000 1.090 114 Q CA -0.866 55.202 55.803 0.442 0.000 0.809 114 Q CB 2.153 31.141 28.738 0.417 0.000 1.362 114 Q HN 0.702 nan 8.270 nan 0.000 0.431 115 L N 2.593 123.942 121.223 0.211 0.000 2.387 115 L HA 0.303 4.643 4.340 -0.000 0.000 0.266 115 L C 1.257 177.903 176.870 -0.373 0.000 1.059 115 L CA 0.168 54.996 54.840 -0.020 0.000 0.801 115 L CB 1.017 43.002 42.059 -0.124 0.000 1.223 115 L HN 0.770 nan 8.230 nan 0.000 0.456 116 K N -0.913 119.117 120.400 -0.617 0.000 2.360 116 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 116 K C 0.769 176.917 176.600 -0.753 0.000 1.046 116 K CA 1.322 56.893 56.287 -1.193 0.000 0.945 116 K CB -0.036 32.073 32.500 -0.652 0.000 0.750 116 K HN 0.470 nan 8.250 nan 0.000 0.464 117 D N 0.505 120.623 120.400 -0.469 0.000 2.144 117 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 117 D C 1.409 177.618 176.300 -0.153 0.000 0.978 117 D CA 2.021 55.869 54.000 -0.252 0.000 0.833 117 D CB 0.051 40.873 40.800 0.035 0.000 0.961 117 D HN 0.502 nan 8.370 nan 0.000 0.470 118 G N -0.742 107.978 108.800 -0.133 0.000 2.218 118 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 118 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 118 G C 0.399 175.396 174.900 0.162 0.000 0.994 118 G CA 0.542 45.645 45.100 0.005 0.000 0.637 118 G HN 0.635 nan 8.290 nan 0.000 0.505 119 S N 0.281 116.039 115.700 0.098 0.000 2.584 119 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 119 S C -0.187 174.479 174.600 0.110 0.000 1.346 119 S CA 0.635 58.850 58.200 0.026 0.000 1.018 119 S CB 1.144 64.364 63.200 0.032 0.000 0.899 119 S HN 1.897 nan 8.310 nan 0.000 0.542 120 Y N -2.421 117.809 120.300 -0.117 0.000 2.677 120 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 120 Y C -1.246 174.366 175.900 -0.480 0.000 1.196 120 Y CA -1.374 56.661 58.100 -0.108 0.000 1.059 120 Y CB 0.649 39.115 38.460 0.010 0.000 1.315 120 Y HN 0.838 nan 8.280 nan 0.000 0.455 121 H N 0.025 119.185 119.070 0.151 0.000 2.894 121 H HA 0.556 5.112 4.556 -0.000 0.000 0.367 121 H C -1.616 173.808 175.328 0.159 0.000 1.144 121 H CA -0.986 55.073 56.048 0.018 0.000 1.180 121 H CB 2.619 32.211 29.762 -0.284 0.000 1.758 121 H HN 0.782 nan 8.280 nan 0.000 0.541 122 E N 2.153 122.523 120.200 0.284 0.000 2.293 122 E HA 0.327 4.677 4.350 -0.000 0.000 0.270 122 E C -1.521 175.195 176.600 0.193 0.000 0.879 122 E CA -0.706 55.838 56.400 0.239 0.000 0.756 122 E CB 2.084 31.925 29.700 0.235 0.000 1.208 122 E HN 0.551 nan 8.360 nan 0.000 0.428 123 D N 1.597 122.102 120.400 0.176 0.000 2.626 123 D HA 0.348 4.988 4.640 -0.000 0.000 0.278 123 D C -1.180 175.163 176.300 0.071 0.000 1.211 123 D CA -0.403 53.672 54.000 0.125 0.000 0.903 123 D CB 2.246 43.084 40.800 0.063 0.000 1.408 123 D HN 0.256 nan 8.370 nan 0.000 0.454 124 V N -0.601 119.294 119.914 -0.032 0.000 2.617 124 V HA 0.937 5.057 4.120 -0.000 0.000 0.298 124 V C 0.708 176.715 176.094 -0.144 0.000 1.048 124 V CA -0.645 61.489 62.300 -0.276 0.000 0.964 124 V CB 1.301 32.932 31.823 -0.321 0.000 1.004 124 V HN 0.573 nan 8.190 nan 0.000 0.466 125 G N 1.050 109.743 108.800 -0.179 0.000 2.519 125 G HA2 0.628 4.588 3.960 -0.000 0.000 0.307 125 G HA3 0.628 4.588 3.960 -0.000 0.000 0.307 125 G C -2.169 172.708 174.900 -0.038 0.000 1.266 125 G CA -0.606 44.455 45.100 -0.066 0.000 0.970 125 G HN 0.624 nan 8.290 nan 0.000 0.481 126 Y N -0.111 120.128 120.300 -0.100 0.000 2.485 126 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 126 Y C 0.364 176.223 175.900 -0.070 0.000 0.998 126 Y CA -0.479 57.569 58.100 -0.087 0.000 1.059 126 Y CB 2.636 41.061 38.460 -0.059 0.000 1.234 126 Y HN 0.765 nan 8.280 nan 0.000 0.461 127 G N 2.788 111.360 108.800 -0.380 0.000 2.590 127 G HA2 0.604 4.564 3.960 -0.000 0.000 0.310 127 G HA3 0.604 4.564 3.960 -0.000 0.000 0.310 127 G C -2.129 172.674 174.900 -0.161 0.000 1.347 127 G CA -0.640 44.341 45.100 -0.198 0.000 0.963 127 G HN 0.535 nan 8.290 nan 0.000 0.494 128 V N 0.600 120.502 119.914 -0.020 0.000 2.789 128 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 128 V C -0.208 175.885 176.094 -0.001 0.000 1.073 128 V CA -0.866 61.454 62.300 0.033 0.000 0.921 128 V CB 2.114 34.020 31.823 0.140 0.000 1.009 128 V HN 0.770 nan 8.190 nan 0.000 0.426 129 S N 2.957 118.654 115.700 -0.006 0.000 2.750 129 S HA 0.551 5.021 4.470 -0.000 0.000 0.276 129 S C -1.144 173.436 174.600 -0.034 0.000 1.165 129 S CA -0.526 57.657 58.200 -0.029 0.000 1.047 129 S CB 0.896 64.057 63.200 -0.064 0.000 1.056 129 S HN 0.823 nan 8.310 nan 0.000 0.481 130 E N 2.037 122.210 120.200 -0.046 0.000 2.224 130 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 130 E C 0.580 177.036 176.600 -0.240 0.000 0.878 130 E CA -0.486 55.816 56.400 -0.163 0.000 0.759 130 E CB 1.679 31.486 29.700 0.178 0.000 1.164 130 E HN 0.911 nan 8.360 nan 0.000 0.414 131 G N 2.632 111.096 108.800 -0.559 0.000 2.259 131 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 131 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 131 G C 0.275 175.098 174.900 -0.128 0.000 1.001 131 G CA -0.439 44.516 45.100 -0.242 0.000 0.627 131 G HN 0.387 nan 8.290 nan 0.000 0.501 132 L N 0.438 121.605 121.223 -0.092 0.000 2.473 132 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 132 L C 1.690 178.610 176.870 0.082 0.000 1.215 132 L CA 0.015 54.856 54.840 0.001 0.000 0.823 132 L CB 0.465 42.529 42.059 0.009 0.000 1.099 132 L HN 0.055 nan 8.230 nan 0.000 0.483 133 K N -0.015 120.447 120.400 0.103 0.000 2.367 133 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 133 K C 0.434 177.224 176.600 0.316 0.000 1.027 133 K CA 0.035 56.420 56.287 0.163 0.000 1.075 133 K CB 0.652 33.198 32.500 0.075 0.000 0.845 133 K HN 0.453 nan 8.250 nan 0.000 0.529 134 S N 1.534 117.347 115.700 0.189 0.000 2.452 134 S HA 0.131 4.601 4.470 -0.000 0.000 0.284 134 S C 0.869 175.401 174.600 -0.113 0.000 1.171 134 S CA -0.436 57.806 58.200 0.071 0.000 1.064 134 S CB 1.241 64.444 63.200 0.005 0.000 0.967 134 S HN 0.150 nan 8.310 nan 0.000 0.484 135 K N 4.215 124.350 120.400 -0.442 0.000 2.001 135 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 135 K C 2.117 178.463 176.600 -0.423 0.000 1.048 135 K CA 1.339 57.048 56.287 -0.962 0.000 0.932 135 K CB -0.482 31.389 32.500 -1.049 0.000 0.715 135 K HN 0.741 nan 8.250 nan 0.000 0.437 136 A N 1.764 124.430 122.820 -0.257 0.000 1.873 136 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 136 A C 2.073 179.579 177.584 -0.130 0.000 1.193 136 A CA 1.435 53.377 52.037 -0.159 0.000 0.629 136 A CB -0.783 18.155 19.000 -0.102 0.000 0.826 136 A HN 0.308 nan 8.150 nan 0.000 0.447 137 L N -0.034 121.126 121.223 -0.104 0.000 2.131 137 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 137 L C 2.702 179.520 176.870 -0.087 0.000 1.092 137 L CA 2.067 56.862 54.840 -0.075 0.000 0.759 137 L CB -1.484 40.548 42.059 -0.045 0.000 0.903 137 L HN 0.390 nan 8.230 nan 0.000 0.435 138 S N -0.307 115.321 115.700 -0.120 0.000 2.357 138 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 138 S C 1.894 176.414 174.600 -0.133 0.000 1.031 138 S CA 0.538 58.668 58.200 -0.116 0.000 0.982 138 S CB -0.074 63.052 63.200 -0.125 0.000 0.853 138 S HN 0.184 nan 8.310 nan 0.000 0.458 139 L N 2.095 123.220 121.223 -0.165 0.000 2.017 139 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 139 L C 2.474 179.273 176.870 -0.118 0.000 1.073 139 L CA 1.788 56.537 54.840 -0.152 0.000 0.745 139 L CB -1.287 40.678 42.059 -0.157 0.000 0.894 139 L HN 0.427 nan 8.230 nan 0.000 0.432 140 E N -0.279 119.861 120.200 -0.100 0.000 2.058 140 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 140 E C 2.289 178.848 176.600 -0.068 0.000 0.997 140 E CA 1.749 58.104 56.400 -0.074 0.000 0.801 140 E CB -0.106 29.558 29.700 -0.060 0.000 0.746 140 E HN 0.414 nan 8.360 nan 0.000 0.450 141 K N 0.048 120.406 120.400 -0.069 0.000 2.026 141 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 141 K C 2.096 178.650 176.600 -0.076 0.000 1.048 141 K CA 1.346 57.597 56.287 -0.060 0.000 0.929 141 K CB -0.252 32.217 32.500 -0.053 0.000 0.713 141 K HN 0.193 nan 8.250 nan 0.000 0.439 142 A N 1.511 124.268 122.820 -0.104 0.000 1.898 142 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 142 A C 2.085 179.575 177.584 -0.155 0.000 1.181 142 A CA 1.207 53.158 52.037 -0.143 0.000 0.620 142 A CB -0.404 18.481 19.000 -0.191 0.000 0.819 142 A HN 0.339 nan 8.150 nan 0.000 0.442 143 R N -0.014 120.407 120.500 -0.131 0.000 2.073 143 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 143 R C 2.189 178.442 176.300 -0.078 0.000 1.134 143 R CA 1.635 57.667 56.100 -0.112 0.000 0.952 143 R CB -0.362 29.885 30.300 -0.088 0.000 0.850 143 R HN 0.490 nan 8.270 nan 0.000 0.433 144 K N 0.912 121.278 120.400 -0.057 0.000 2.057 144 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 144 K C 2.043 178.627 176.600 -0.026 0.000 1.049 144 K CA 1.478 57.749 56.287 -0.027 0.000 0.931 144 K CB -0.058 32.433 32.500 -0.015 0.000 0.714 144 K HN 0.290 nan 8.250 nan 0.000 0.440 145 E N 0.517 120.689 120.200 -0.045 0.000 2.150 145 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 145 E C 2.022 178.591 176.600 -0.052 0.000 0.985 145 E CA 0.781 57.157 56.400 -0.041 0.000 0.814 145 E CB -0.056 29.614 29.700 -0.049 0.000 0.752 145 E HN 0.323 nan 8.360 nan 0.000 0.466 146 A N 0.926 123.688 122.820 -0.096 0.000 1.902 146 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 146 A C 2.487 180.031 177.584 -0.067 0.000 1.181 146 A CA 1.208 53.170 52.037 -0.125 0.000 0.623 146 A CB -0.666 18.205 19.000 -0.215 0.000 0.818 146 A HN 0.111 nan 8.150 nan 0.000 0.443 147 V N -0.403 119.492 119.914 -0.032 0.000 2.261 147 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 147 V C 2.751 178.872 176.094 0.045 0.000 1.047 147 V CA 2.540 64.854 62.300 0.024 0.000 1.015 147 V CB -1.324 30.531 31.823 0.053 0.000 0.642 147 V HN 0.595 nan 8.190 nan 0.000 0.446 148 T N -0.614 113.962 114.554 0.036 0.000 2.788 148 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 148 T C 1.717 176.433 174.700 0.027 0.000 1.044 148 T CA 1.816 63.941 62.100 0.041 0.000 1.139 148 T CB -0.372 68.523 68.868 0.045 0.000 0.867 148 T HN 0.574 nan 8.240 nan 0.000 0.454 149 D N 0.654 121.060 120.400 0.010 0.000 2.117 149 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 149 D C 2.315 178.621 176.300 0.010 0.000 0.982 149 D CA 1.305 55.309 54.000 0.007 0.000 0.828 149 D CB -0.589 40.209 40.800 -0.002 0.000 0.967 149 D HN 0.376 nan 8.370 nan 0.000 0.464 150 G N 0.276 109.078 108.800 0.004 0.000 2.402 150 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 150 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 150 G C 1.516 176.448 174.900 0.053 0.000 1.162 150 G CA 0.842 45.950 45.100 0.012 0.000 0.777 150 G HN 0.348 nan 8.290 nan 0.000 0.539 151 L N 0.768 122.026 121.223 0.060 0.000 2.012 151 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 151 L C 2.643 179.534 176.870 0.035 0.000 1.073 151 L CA 2.005 56.876 54.840 0.052 0.000 0.748 151 L CB -0.605 41.436 42.059 -0.030 0.000 0.891 151 L HN 0.144 nan 8.230 nan 0.000 0.431 152 K N -0.689 119.723 120.400 0.020 0.000 2.026 152 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 152 K C 2.150 178.758 176.600 0.014 0.000 1.048 152 K CA 1.747 58.041 56.287 0.011 0.000 0.929 152 K CB -0.214 32.298 32.500 0.019 0.000 0.713 152 K HN 0.374 nan 8.250 nan 0.000 0.439 153 R N 0.509 121.020 120.500 0.017 0.000 2.092 153 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 153 R C 2.426 178.729 176.300 0.005 0.000 1.119 153 R CA 1.097 57.201 56.100 0.005 0.000 0.970 153 R CB -0.386 29.918 30.300 0.006 0.000 0.864 153 R HN 0.180 nan 8.270 nan 0.000 0.440 154 A N 1.531 124.380 122.820 0.047 0.000 1.865 154 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 154 A C 2.033 179.650 177.584 0.055 0.000 1.191 154 A CA 1.148 53.232 52.037 0.077 0.000 0.623 154 A CB -0.507 18.593 19.000 0.167 0.000 0.826 154 A HN 0.097 nan 8.150 nan 0.000 0.444 155 L N 0.134 121.428 121.223 0.119 0.000 2.129 155 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 155 L C 2.564 179.503 176.870 0.114 0.000 1.087 155 L CA 1.743 56.704 54.840 0.201 0.000 0.757 155 L CB -1.211 40.900 42.059 0.087 0.000 0.896 155 L HN 0.416 nan 8.230 nan 0.000 0.434 156 R N -1.123 119.373 120.500 -0.007 0.000 2.117 156 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 156 R C 2.174 178.393 176.300 -0.135 0.000 1.143 156 R CA 1.464 57.528 56.100 -0.061 0.000 0.968 156 R CB -0.536 29.717 30.300 -0.078 0.000 0.863 156 R HN 0.333 nan 8.270 nan 0.000 0.444 157 S N 0.648 116.175 115.700 -0.289 0.000 2.440 157 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 157 S C 1.454 175.711 174.600 -0.571 0.000 1.014 157 S CA 1.213 59.053 58.200 -0.599 0.000 0.980 157 S CB -0.260 62.236 63.200 -1.173 0.000 0.775 157 S HN 0.272 nan 8.310 nan 0.000 0.499 158 F N 1.357 121.242 119.950 -0.107 0.000 2.456 158 F HA 0.275 4.802 4.527 0.000 0.000 0.298 158 F C 1.620 177.412 175.800 -0.014 0.000 1.104 158 F CA 0.502 58.523 58.000 0.035 0.000 1.435 158 F CB 0.089 39.216 39.000 0.212 0.000 1.078 158 F HN 0.355 nan 8.300 nan 0.000 0.546 159 G N -0.846 107.997 108.800 0.072 0.000 2.356 159 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.300 159 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.300 159 G C -0.251 174.603 174.900 -0.076 0.000 1.331 159 G CA -0.604 44.490 45.100 -0.011 0.000 0.905 159 G HN -0.172 nan 8.290 nan 0.000 0.587 160 N N 0.017 118.649 118.700 -0.114 0.000 2.104 160 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 160 N C 2.580 177.969 175.510 -0.201 0.000 1.024 160 N CA 1.895 54.840 53.050 -0.176 0.000 0.853 160 N CB -0.464 37.913 38.487 -0.183 0.000 1.008 160 N HN 0.901 nan 8.380 nan 0.000 0.424 161 A N 0.374 123.084 122.820 -0.184 0.000 2.186 161 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 161 A C 1.633 179.062 177.584 -0.259 0.000 1.159 161 A CA 0.837 52.733 52.037 -0.235 0.000 0.680 161 A CB -0.141 18.725 19.000 -0.224 0.000 0.787 161 A HN 0.160 nan 8.150 nan 0.000 0.467 162 L N -1.964 119.151 121.223 -0.181 0.000 2.857 162 L HA 0.289 4.629 4.340 -0.000 0.000 0.249 162 L C 1.399 178.192 176.870 -0.130 0.000 1.172 162 L CA 1.278 56.028 54.840 -0.150 0.000 0.980 162 L CB -0.388 41.651 42.059 -0.033 0.000 1.299 162 L HN 0.590 nan 8.230 nan 0.000 0.535 163 G N 0.041 108.742 108.800 -0.164 0.000 2.296 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.188 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.188 163 G C 1.008 175.819 174.900 -0.148 0.000 1.000 163 G CA 0.267 45.280 45.100 -0.144 0.000 0.672 163 G HN 0.347 nan 8.290 nan 0.000 0.483 164 N N 0.614 119.225 118.700 -0.149 0.000 2.443 164 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 164 N C 2.422 177.818 175.510 -0.191 0.000 1.037 164 N CA 1.936 54.899 53.050 -0.144 0.000 0.896 164 N CB -0.299 38.112 38.487 -0.127 0.000 0.959 164 N HN 0.809 nan 8.380 nan 0.000 0.442 165 C N -0.567 118.548 119.300 -0.308 0.000 2.475 165 C HA 0.137 4.597 4.460 -0.000 0.000 0.279 165 C C 2.488 177.234 174.990 -0.408 0.000 1.322 165 C CA -0.540 58.180 59.018 -0.496 0.000 1.734 165 C CB -1.419 25.751 27.740 -0.950 0.000 2.005 165 C HN 0.342 nan 8.230 nan 0.000 0.495 166 I N 2.626 123.024 120.570 -0.287 0.000 2.354 166 I HA -0.177 3.993 4.170 -0.000 0.000 0.258 166 I C 1.816 177.974 176.117 0.069 0.000 1.111 166 I CA 1.943 63.231 61.300 -0.021 0.000 1.390 166 I CB -0.393 37.608 38.000 0.002 0.000 1.072 166 I HN 0.555 nan 8.210 nan 0.000 0.441 167 L N -1.686 119.547 121.223 0.018 0.000 2.857 167 L HA 0.373 4.713 4.340 -0.000 0.000 0.249 167 L C 0.323 177.222 176.870 0.048 0.000 1.172 167 L CA -0.017 54.849 54.840 0.043 0.000 0.980 167 L CB -1.300 40.769 42.059 0.018 0.000 1.299 167 L HN -0.021 nan 8.230 nan 0.000 0.535 168 D N 1.810 122.246 120.400 0.060 0.000 2.374 168 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 168 D C 1.058 177.434 176.300 0.128 0.000 1.229 168 D CA 0.161 54.203 54.000 0.071 0.000 0.895 168 D CB 1.183 42.009 40.800 0.043 0.000 1.046 168 D HN 0.148 nan 8.370 nan 0.000 0.498 169 K N 2.172 122.619 120.400 0.079 0.000 2.160 169 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 169 K C 1.000 177.636 176.600 0.060 0.000 1.047 169 K CA 1.271 57.596 56.287 0.064 0.000 0.930 169 K CB 0.221 32.743 32.500 0.038 0.000 0.720 169 K HN 0.472 nan 8.250 nan 0.000 0.450 170 D N -0.271 120.170 120.400 0.069 0.000 2.183 170 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 170 D C 1.721 178.065 176.300 0.073 0.000 0.969 170 D CA 0.932 54.965 54.000 0.055 0.000 0.842 170 D CB -0.091 40.739 40.800 0.050 0.000 0.957 170 D HN 0.267 nan 8.370 nan 0.000 0.484 171 Y N 1.677 121.973 120.300 -0.008 0.000 2.184 171 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 171 Y C 2.198 178.094 175.900 -0.006 0.000 1.129 171 Y CA 1.069 59.164 58.100 -0.009 0.000 1.144 171 Y CB -0.476 37.976 38.460 -0.013 0.000 0.995 171 Y HN -0.167 nan 8.280 nan 0.000 0.513 172 L N 0.145 121.331 121.223 -0.062 0.000 2.012 172 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 172 L C 2.769 179.546 176.870 -0.155 0.000 1.073 172 L CA 1.906 56.655 54.840 -0.151 0.000 0.748 172 L CB -0.620 41.448 42.059 0.015 0.000 0.891 172 L HN 0.177 nan 8.230 nan 0.000 0.431 173 R N 0.127 120.579 120.500 -0.079 0.000 2.080 173 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 173 R C 2.550 178.796 176.300 -0.090 0.000 1.137 173 R CA 1.993 58.056 56.100 -0.062 0.000 0.943 173 R CB -0.329 29.955 30.300 -0.027 0.000 0.846 173 R HN 0.359 nan 8.270 nan 0.000 0.431 174 S N -0.297 115.339 115.700 -0.107 0.000 2.555 174 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 174 S C 1.821 176.323 174.600 -0.164 0.000 0.978 174 S CA 0.488 58.623 58.200 -0.107 0.000 0.934 174 S CB -0.089 63.067 63.200 -0.073 0.000 0.766 174 S HN 0.404 nan 8.310 nan 0.000 0.533 175 L N 0.934 122.002 121.223 -0.258 0.000 2.162 175 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 175 L C 2.484 179.260 176.870 -0.156 0.000 1.086 175 L CA 0.660 55.334 54.840 -0.277 0.000 0.778 175 L CB -0.450 41.351 42.059 -0.431 0.000 0.928 175 L HN 0.384 nan 8.230 nan 0.000 0.446 176 N N 0.625 119.249 118.700 -0.126 0.000 2.223 176 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 176 N C 0.982 176.455 175.510 -0.061 0.000 1.016 176 N CA 1.025 54.028 53.050 -0.079 0.000 0.863 176 N CB 0.060 38.510 38.487 -0.060 0.000 0.983 176 N HN 0.304 nan 8.380 nan 0.000 0.429 177 K N 0.785 121.147 120.400 -0.063 0.000 2.630 177 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 177 K C -0.112 176.461 176.600 -0.046 0.000 1.024 177 K CA 0.196 56.455 56.287 -0.047 0.000 1.157 177 K CB 0.118 32.592 32.500 -0.042 0.000 0.899 177 K HN 0.130 nan 8.250 nan 0.000 0.501 178 L N 1.347 122.539 121.223 -0.053 0.000 2.346 178 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 178 L C -2.338 174.509 176.870 -0.039 0.000 1.007 178 L CA -2.548 52.264 54.840 -0.047 0.000 0.818 178 L CB 1.546 43.570 42.059 -0.057 0.000 1.284 178 L HN -0.133 nan 8.230 nan 0.000 0.424 179 P HA 0.080 nan 4.420 nan 0.000 0.267 179 P C -0.930 176.353 177.300 -0.029 0.000 1.205 179 P CA -0.423 62.662 63.100 -0.026 0.000 0.765 179 P CB 0.288 31.975 31.700 -0.022 0.000 0.828 180 R N 2.197 122.681 120.500 -0.027 0.000 2.537 180 R HA 0.039 4.379 4.340 -0.000 0.000 0.281 180 R C -0.274 176.010 176.300 -0.027 0.000 0.988 180 R CA -0.224 55.859 56.100 -0.028 0.000 1.077 180 R CB -0.497 29.790 30.300 -0.023 0.000 0.932 180 R HN 0.446 nan 8.270 nan 0.000 0.409 181 Q N 3.795 123.576 119.800 -0.031 0.000 2.307 181 Q HA 0.375 4.715 4.340 -0.000 0.000 0.262 181 Q C -0.056 175.925 176.000 -0.031 0.000 0.961 181 Q CA -1.056 54.729 55.803 -0.031 0.000 0.882 181 Q CB 1.455 30.171 28.738 -0.036 0.000 1.264 181 Q HN 0.666 nan 8.270 nan 0.000 0.446 182 L N 0.363 121.570 121.223 -0.026 0.000 2.506 182 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 182 L C -1.841 175.013 176.870 -0.028 0.000 1.228 182 L CA -1.741 53.085 54.840 -0.024 0.000 0.850 182 L CB -0.392 41.656 42.059 -0.019 0.000 1.110 182 L HN 0.543 nan 8.230 nan 0.000 0.496 183 P HA 0.099 nan 4.420 nan 0.000 0.269 183 P C -0.167 177.117 177.300 -0.026 0.000 1.263 183 P CA -0.192 62.892 63.100 -0.027 0.000 0.813 183 P CB 0.812 32.501 31.700 -0.018 0.000 0.868 184 L N 3.408 124.611 121.223 -0.033 0.000 2.482 184 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 184 L C 0.930 177.786 176.870 -0.024 0.000 1.228 184 L CA 0.249 55.071 54.840 -0.030 0.000 0.827 184 L CB 0.582 42.618 42.059 -0.038 0.000 1.099 184 L HN 0.375 nan 8.230 nan 0.000 0.494 185 E N 2.248 122.437 120.200 -0.019 0.000 2.343 185 E HA 0.259 4.609 4.350 -0.000 0.000 0.269 185 E C -0.716 175.875 176.600 -0.015 0.000 1.047 185 E CA -0.500 55.891 56.400 -0.015 0.000 0.874 185 E CB 1.531 31.223 29.700 -0.013 0.000 1.033 185 E HN 0.266 nan 8.360 nan 0.000 0.409 186 V N 1.999 121.906 119.914 -0.013 0.000 2.394 186 V HA 0.092 4.212 4.120 -0.000 0.000 0.282 186 V C 0.027 176.115 176.094 -0.009 0.000 1.031 186 V CA -0.866 61.428 62.300 -0.011 0.000 0.881 186 V CB 1.454 33.271 31.823 -0.011 0.000 0.982 186 V HN 0.503 nan 8.190 nan 0.000 0.451 187 D N 4.366 124.762 120.400 -0.007 0.000 2.411 187 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 187 D C 0.704 177.001 176.300 -0.004 0.000 1.156 187 D CA -0.161 53.836 54.000 -0.006 0.000 0.874 187 D CB 1.040 41.837 40.800 -0.005 0.000 1.034 187 D HN 0.484 nan 8.370 nan 0.000 0.502 188 L N 3.110 124.330 121.223 -0.005 0.000 2.675 188 L HA -0.003 4.337 4.340 -0.000 0.000 0.239 188 L C 1.981 178.849 176.870 -0.004 0.000 1.151 188 L CA 0.016 54.853 54.840 -0.005 0.000 0.905 188 L CB -0.421 41.634 42.059 -0.006 0.000 1.057 188 L HN 0.369 nan 8.230 nan 0.000 0.435 189 T N 0.089 114.641 114.554 -0.003 0.000 2.624 189 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 189 T C 1.453 176.152 174.700 -0.002 0.000 1.041 189 T CA 1.590 63.688 62.100 -0.002 0.000 1.159 189 T CB -0.083 68.783 68.868 -0.002 0.000 0.863 189 T HN 0.311 nan 8.240 nan 0.000 0.434 190 K N 1.230 121.630 120.400 -0.001 0.000 2.827 190 K HA 0.501 4.821 4.320 -0.000 0.000 0.222 190 K C 0.263 176.863 176.600 -0.000 0.000 1.114 190 K CA -0.554 55.733 56.287 -0.000 0.000 1.206 190 K CB 0.327 32.828 32.500 0.002 0.000 1.035 190 K HN 0.293 nan 8.250 nan 0.000 0.464 191 A N 1.554 124.373 122.820 -0.002 0.000 2.409 191 A HA 0.032 4.352 4.320 -0.000 0.000 0.246 191 A C 0.021 177.603 177.584 -0.003 0.000 1.099 191 A CA 0.041 52.077 52.037 -0.002 0.000 0.789 191 A CB 0.244 19.242 19.000 -0.004 0.000 1.053 191 A HN 0.312 nan 8.150 nan 0.000 0.503 192 K N -0.001 120.397 120.400 -0.003 0.000 2.248 192 K HA 0.392 4.712 4.320 -0.000 0.000 0.281 192 K C 0.100 176.697 176.600 -0.006 0.000 1.054 192 K CA -0.265 56.020 56.287 -0.005 0.000 0.903 192 K CB 0.454 32.950 32.500 -0.006 0.000 1.077 192 K HN 0.651 nan 8.250 nan 0.000 0.474 193 R N 2.114 122.610 120.500 -0.006 0.000 2.476 193 R HA 0.124 4.464 4.340 -0.000 0.000 0.276 193 R C -0.408 175.888 176.300 -0.007 0.000 0.941 193 R CA 0.069 56.165 56.100 -0.006 0.000 1.088 193 R CB 0.994 31.291 30.300 -0.006 0.000 1.216 193 R HN 0.617 nan 8.270 nan 0.000 0.533 194 Q N -1.129 118.667 119.800 -0.008 0.000 2.462 194 Q HA 0.237 4.577 4.340 -0.000 0.000 0.285 194 Q C -0.702 175.292 176.000 -0.010 0.000 1.035 194 Q CA -0.888 54.910 55.803 -0.009 0.000 0.799 194 Q CB 1.818 30.550 28.738 -0.009 0.000 1.452 194 Q HN -0.194 nan 8.270 nan 0.000 0.404 195 D N 0.170 120.563 120.400 -0.011 0.000 2.084 195 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 195 D C 0.660 176.952 176.300 -0.014 0.000 0.985 195 D CA 0.853 54.846 54.000 -0.012 0.000 0.826 195 D CB 0.135 40.928 40.800 -0.012 0.000 0.978 195 D HN 0.256 nan 8.370 nan 0.000 0.456 196 L N 1.747 122.962 121.223 -0.013 0.000 2.593 196 L HA -0.087 4.253 4.340 -0.000 0.000 0.287 196 L C 0.067 176.929 176.870 -0.013 0.000 1.243 196 L CA 1.147 55.979 54.840 -0.013 0.000 0.890 196 L CB 0.203 42.254 42.059 -0.014 0.000 1.134 196 L HN 0.045 nan 8.230 nan 0.000 0.502 197 E N 6.533 126.726 120.200 -0.013 0.000 2.675 197 E HA 0.236 4.586 4.350 -0.000 0.000 0.236 197 E C -1.865 174.731 176.600 -0.007 0.000 1.059 197 E CA -1.520 54.873 56.400 -0.012 0.000 0.775 197 E CB 1.362 31.051 29.700 -0.018 0.000 1.356 197 E HN 0.420 nan 8.360 nan 0.000 0.403 198 P HA -0.245 nan 4.420 nan 0.000 0.216 198 P C 1.532 178.835 177.300 0.005 0.000 1.154 198 P CA 1.612 64.710 63.100 -0.004 0.000 0.865 198 P CB 0.330 32.028 31.700 -0.005 0.000 0.789 199 S N -1.396 114.309 115.700 0.008 0.000 2.368 199 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 199 S C 2.050 176.663 174.600 0.022 0.000 1.029 199 S CA 1.303 59.513 58.200 0.016 0.000 0.988 199 S CB -1.679 61.529 63.200 0.014 0.000 0.838 199 S HN -0.043 nan 8.310 nan 0.000 0.462 200 V N 2.434 122.356 119.914 0.012 0.000 2.295 200 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 200 V C 2.891 179.002 176.094 0.028 0.000 1.049 200 V CA 2.294 64.602 62.300 0.013 0.000 1.024 200 V CB -0.936 30.882 31.823 -0.008 0.000 0.648 200 V HN 0.505 nan 8.190 nan 0.000 0.447 201 E N 0.084 120.297 120.200 0.022 0.000 2.265 201 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 201 E C 2.107 178.747 176.600 0.067 0.000 0.996 201 E CA 1.500 57.920 56.400 0.034 0.000 0.832 201 E CB -0.124 29.581 29.700 0.008 0.000 0.756 201 E HN 0.676 nan 8.360 nan 0.000 0.491 202 E N -0.752 119.484 120.200 0.059 0.000 2.021 202 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 202 E C 1.991 178.654 176.600 0.105 0.000 0.980 202 E CA 0.767 57.220 56.400 0.087 0.000 0.803 202 E CB -0.221 29.515 29.700 0.059 0.000 0.766 202 E HN 0.315 nan 8.360 nan 0.000 0.449 203 A N 1.616 124.479 122.820 0.072 0.000 1.958 203 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 203 A C 2.144 179.770 177.584 0.069 0.000 1.178 203 A CA 1.700 53.775 52.037 0.064 0.000 0.642 203 A CB -0.580 18.453 19.000 0.055 0.000 0.816 203 A HN 0.158 nan 8.150 nan 0.000 0.453 204 R N -2.199 118.350 120.500 0.082 0.000 2.061 204 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 204 R C 2.148 178.512 176.300 0.107 0.000 1.140 204 R CA 1.803 57.953 56.100 0.083 0.000 0.940 204 R CB -0.603 29.745 30.300 0.080 0.000 0.839 204 R HN 0.601 nan 8.270 nan 0.000 0.429 205 Y N 2.115 122.421 120.300 0.009 0.000 2.193 205 Y HA -0.256 4.294 4.550 -0.000 0.000 0.285 205 Y C 1.675 177.581 175.900 0.009 0.000 1.166 205 Y CA 1.910 60.015 58.100 0.008 0.000 1.181 205 Y CB -0.351 38.112 38.460 0.006 0.000 0.976 205 Y HN 0.172 nan 8.280 nan 0.000 0.520 206 N N -0.412 118.281 118.700 -0.013 0.000 2.512 206 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 206 N C 2.041 177.496 175.510 -0.091 0.000 1.073 206 N CA 1.116 54.109 53.050 -0.095 0.000 0.911 206 N CB -0.452 38.041 38.487 0.009 0.000 0.964 206 N HN 0.554 nan 8.380 nan 0.000 0.447 207 S N -0.662 115.005 115.700 -0.054 0.000 2.436 207 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 207 S C 1.951 176.514 174.600 -0.061 0.000 1.014 207 S CA 0.418 58.597 58.200 -0.035 0.000 0.950 207 S CB -0.527 62.673 63.200 0.001 0.000 0.784 207 S HN 0.339 nan 8.310 nan 0.000 0.504 208 C N 1.854 121.090 119.300 -0.107 0.000 2.511 208 C HA 0.365 4.825 4.460 -0.000 0.000 0.277 208 C C 1.533 176.445 174.990 -0.130 0.000 1.451 208 C CA -0.572 58.380 59.018 -0.111 0.000 1.735 208 C CB -1.732 25.929 27.740 -0.132 0.000 1.704 208 C HN 0.516 nan 8.230 nan 0.000 0.571 209 R N 0.000 120.414 120.500 -0.143 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.029 56.100 -0.119 0.000 0.921 209 R CB 0.000 30.210 30.300 -0.151 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535