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 3hw5_1_B DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSDFHFXXXX XXXXXXXXXX XXXXXXHRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.877 176.870 0.012 0.000 1.165 -2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -2 L CB 0.000 42.062 42.059 0.004 0.000 0.961 -1 G N -0.180 108.626 108.800 0.011 0.000 2.531 -1 G HA2 0.409 4.368 3.960 -0.003 0.000 0.281 -1 G HA3 0.409 4.368 3.960 -0.003 0.000 0.281 -1 G C -0.640 174.279 174.900 0.032 0.000 1.382 -1 G CA 0.400 45.513 45.100 0.022 0.000 1.045 -1 G HN 0.241 nan 8.290 nan 0.000 0.533 0 S N -0.927 114.805 115.700 0.053 0.000 2.433 0 S HA 0.293 4.761 4.470 -0.003 0.000 0.310 0 S C 1.181 175.844 174.600 0.105 0.000 1.097 0 S CA -0.472 57.772 58.200 0.073 0.000 1.103 0 S CB 1.344 64.591 63.200 0.078 0.000 0.992 0 S HN 0.515 nan 8.310 nan 0.000 0.469 1 M N 4.389 124.049 119.600 0.099 0.000 2.200 1 M HA 0.069 4.547 4.480 -0.003 0.000 0.265 1 M C 1.822 178.239 176.300 0.195 0.000 1.066 1 M CA 1.877 57.252 55.300 0.125 0.000 1.127 1 M CB -0.808 31.842 32.600 0.082 0.000 1.379 1 M HN 0.923 nan 8.290 nan 0.000 0.420 2 E N -0.094 120.224 120.200 0.196 0.000 2.038 2 E HA -0.276 4.072 4.350 -0.003 0.000 0.195 2 E C 1.455 178.168 176.600 0.189 0.000 1.000 2 E CA 2.023 58.575 56.400 0.253 0.000 0.803 2 E CB -0.213 29.631 29.700 0.240 0.000 0.750 2 E HN 0.509 nan 8.360 nan 0.000 0.448 3 D N -0.100 120.390 120.400 0.149 0.000 2.133 3 D HA -0.206 4.432 4.640 -0.003 0.000 0.192 3 D C 1.614 177.975 176.300 0.102 0.000 1.001 3 D CA 1.183 55.251 54.000 0.113 0.000 0.844 3 D CB -0.538 40.322 40.800 0.101 0.000 0.944 3 D HN 0.238 nan 8.370 nan 0.000 0.447 4 F N 1.206 121.156 119.950 -0.000 0.000 2.069 4 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 4 F C 2.213 177.989 175.800 -0.039 0.000 1.113 4 F CA 1.140 59.121 58.000 -0.033 0.000 1.214 4 F CB -0.509 38.464 39.000 -0.045 0.000 0.978 4 F HN -0.165 nan 8.300 nan 0.000 0.474 5 V N 1.216 121.097 119.914 -0.055 0.000 2.287 5 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 5 V C 2.465 178.459 176.094 -0.167 0.000 1.053 5 V CA 2.455 64.659 62.300 -0.159 0.000 1.027 5 V CB -0.761 30.783 31.823 -0.466 0.000 0.646 5 V HN 0.320 nan 8.190 nan 0.000 0.447 6 R N 0.309 120.750 120.500 -0.098 0.000 2.193 6 R HA -0.131 4.208 4.340 -0.003 0.000 0.213 6 R C 2.342 178.601 176.300 -0.068 0.000 1.055 6 R CA 1.254 57.343 56.100 -0.019 0.000 0.995 6 R CB -0.187 30.157 30.300 0.073 0.000 0.893 6 R HN 0.781 nan 8.270 nan 0.000 0.459 7 Q N -0.189 119.523 119.800 -0.147 0.000 2.204 7 Q HA -0.063 4.275 4.340 -0.003 0.000 0.198 7 Q C 2.090 177.905 176.000 -0.309 0.000 0.946 7 Q CA 1.261 56.955 55.803 -0.182 0.000 0.859 7 Q CB -0.662 27.991 28.738 -0.141 0.000 0.946 7 Q HN 0.205 nan 8.270 nan 0.000 0.474 8 C N -0.220 118.742 119.300 -0.564 0.000 2.485 8 C HA 0.350 4.808 4.460 -0.003 0.000 0.278 8 C C 0.142 174.685 174.990 -0.744 0.000 1.356 8 C CA -0.397 58.126 59.018 -0.826 0.000 1.747 8 C CB -0.611 26.178 27.740 -1.584 0.000 2.001 8 C HN 0.445 nan 8.230 nan 0.000 0.501 9 F N 1.649 121.424 119.950 -0.292 0.000 2.425 9 F HA 0.337 4.863 4.527 -0.002 0.000 0.331 9 F C 0.302 176.026 175.800 -0.126 0.000 1.085 9 F CA -0.607 57.284 58.000 -0.182 0.000 1.028 9 F CB 0.390 39.283 39.000 -0.178 0.000 1.177 9 F HN 0.073 nan 8.300 nan 0.000 0.487 10 N N 2.876 121.632 118.700 0.094 0.000 2.407 10 N HA 0.033 4.772 4.740 -0.003 0.000 0.250 10 N C -1.881 173.659 175.510 0.049 0.000 1.236 10 N CA -0.827 52.242 53.050 0.032 0.000 0.879 10 N CB 0.832 39.319 38.487 -0.001 0.000 1.088 10 N HN 0.214 nan 8.380 nan 0.000 0.450 11 P HA -0.211 nan 4.420 nan 0.000 0.218 11 P C 1.416 178.742 177.300 0.044 0.000 1.148 11 P CA 0.955 64.080 63.100 0.040 0.000 0.822 11 P CB 0.045 31.760 31.700 0.025 0.000 0.784 12 M N -0.829 118.779 119.600 0.014 0.000 2.086 12 M HA -0.152 4.326 4.480 -0.003 0.000 0.261 12 M C 1.902 178.228 176.300 0.044 0.000 1.067 12 M CA 1.993 57.295 55.300 0.002 0.000 1.116 12 M CB -1.001 31.555 32.600 -0.073 0.000 1.348 12 M HN -0.094 nan 8.290 nan 0.000 0.407 13 I N -0.240 120.362 120.570 0.055 0.000 2.226 13 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 13 I C 2.362 178.533 176.117 0.091 0.000 1.100 13 I CA 0.959 62.322 61.300 0.104 0.000 1.374 13 I CB -0.400 37.670 38.000 0.117 0.000 1.057 13 I HN 0.095 nan 8.210 nan 0.000 0.413 14 V N 0.503 120.475 119.914 0.097 0.000 2.343 14 V HA -0.316 3.803 4.120 -0.003 0.000 0.247 14 V C 2.431 178.655 176.094 0.217 0.000 1.051 14 V CA 2.085 64.482 62.300 0.162 0.000 1.036 14 V CB -0.561 31.360 31.823 0.165 0.000 0.654 14 V HN 0.442 nan 8.190 nan 0.000 0.451 15 E N -0.046 120.239 120.200 0.141 0.000 2.070 15 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 15 E C 2.189 178.856 176.600 0.112 0.000 1.004 15 E CA 1.647 58.114 56.400 0.111 0.000 0.805 15 E CB -0.188 29.558 29.700 0.078 0.000 0.744 15 E HN 0.534 nan 8.360 nan 0.000 0.451 16 L N -0.101 121.195 121.223 0.121 0.000 2.131 16 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 16 L C 2.538 179.482 176.870 0.123 0.000 1.092 16 L CA 0.875 55.789 54.840 0.124 0.000 0.759 16 L CB -0.460 41.696 42.059 0.161 0.000 0.903 16 L HN 0.233 nan 8.230 nan 0.000 0.435 17 A N 0.122 123.033 122.820 0.152 0.000 1.873 17 A HA -0.198 4.120 4.320 -0.003 0.000 0.215 17 A C 2.145 179.820 177.584 0.152 0.000 1.186 17 A CA 1.447 53.596 52.037 0.187 0.000 0.616 17 A CB -0.390 18.783 19.000 0.288 0.000 0.823 17 A HN 0.423 nan 8.150 nan 0.000 0.442 18 E N -0.144 120.130 120.200 0.124 0.000 2.085 18 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 18 E C 1.942 178.546 176.600 0.008 0.000 0.994 18 E CA 1.181 57.566 56.400 -0.026 0.000 0.801 18 E CB -0.106 29.572 29.700 -0.037 0.000 0.743 18 E HN 0.313 nan 8.360 nan 0.000 0.453 19 K N 0.564 120.994 120.400 0.050 0.000 2.057 19 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 19 K C 2.103 178.749 176.600 0.077 0.000 1.049 19 K CA 1.170 57.490 56.287 0.055 0.000 0.931 19 K CB -0.522 32.017 32.500 0.064 0.000 0.714 19 K HN 0.111 nan 8.250 nan 0.000 0.440 20 A N 1.204 124.081 122.820 0.095 0.000 1.902 20 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 20 A C 2.315 179.998 177.584 0.165 0.000 1.181 20 A CA 1.731 53.848 52.037 0.133 0.000 0.623 20 A CB -0.415 18.646 19.000 0.102 0.000 0.818 20 A HN 0.213 nan 8.150 nan 0.000 0.443 21 M N -0.722 118.933 119.600 0.092 0.000 2.099 21 M HA -0.137 4.341 4.480 -0.003 0.000 0.262 21 M C 2.045 178.400 176.300 0.093 0.000 1.067 21 M CA 1.632 56.974 55.300 0.072 0.000 1.124 21 M CB -0.363 32.223 32.600 -0.023 0.000 1.353 21 M HN 0.322 nan 8.290 nan 0.000 0.410 22 K N 0.077 120.505 120.400 0.047 0.000 2.209 22 K HA -0.192 4.126 4.320 -0.003 0.000 0.204 22 K C 1.772 178.397 176.600 0.042 0.000 1.048 22 K CA 1.045 57.350 56.287 0.030 0.000 0.940 22 K CB -0.246 32.256 32.500 0.003 0.000 0.729 22 K HN 0.421 nan 8.250 nan 0.000 0.451 23 E N 0.172 120.419 120.200 0.079 0.000 2.153 23 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 23 E C 0.512 177.040 176.600 -0.121 0.000 0.988 23 E CA 1.146 57.546 56.400 0.000 0.000 0.811 23 E CB 0.133 29.868 29.700 0.058 0.000 0.746 23 E HN 0.381 nan 8.360 nan 0.000 0.466 24 Y N -1.133 119.169 120.300 0.003 0.000 2.607 24 Y HA 0.308 4.857 4.550 -0.002 0.000 0.266 24 Y C 1.103 177.002 175.900 -0.003 0.000 1.178 24 Y CA 0.303 58.405 58.100 0.004 0.000 1.226 24 Y CB 1.331 39.795 38.460 0.007 0.000 1.144 24 Y HN 0.157 nan 8.280 nan 0.000 0.528 25 G N 0.416 109.269 108.800 0.088 0.000 2.136 25 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.242 25 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.242 25 G C -0.064 174.861 174.900 0.042 0.000 0.989 25 G CA -0.074 45.053 45.100 0.044 0.000 0.682 25 G HN 0.411 nan 8.290 nan 0.000 0.522 26 E N 0.285 120.516 120.200 0.053 0.000 2.204 26 E HA 0.438 4.786 4.350 -0.003 0.000 0.276 26 E C -0.969 175.615 176.600 -0.026 0.000 0.974 26 E CA -0.828 55.583 56.400 0.019 0.000 0.815 26 E CB 1.356 31.073 29.700 0.029 0.000 1.119 26 E HN 0.138 nan 8.360 nan 0.000 0.393 27 D N 3.173 123.548 120.400 -0.042 0.000 2.274 27 D HA 0.153 4.791 4.640 -0.003 0.000 0.239 27 D C -1.942 174.272 176.300 -0.142 0.000 1.104 27 D CA -2.481 51.469 54.000 -0.082 0.000 0.840 27 D CB 1.630 42.399 40.800 -0.050 0.000 1.100 27 D HN 0.063 nan 8.370 nan 0.000 0.477 28 P HA -0.123 nan 4.420 nan 0.000 0.220 28 P C 0.747 177.886 177.300 -0.268 0.000 1.148 28 P CA 1.459 64.214 63.100 -0.575 0.000 0.803 28 P CB 0.153 31.047 31.700 -1.343 0.000 0.782 29 K N -1.291 119.024 120.400 -0.142 0.000 2.432 29 K HA 0.067 4.386 4.320 -0.003 0.000 0.196 29 K C 1.573 178.188 176.600 0.025 0.000 1.038 29 K CA 0.939 57.224 56.287 -0.003 0.000 0.986 29 K CB -0.483 32.021 32.500 0.007 0.000 0.782 29 K HN 0.156 nan 8.250 nan 0.000 0.485 30 I N 0.827 121.398 120.570 0.002 0.000 2.681 30 I HA -0.026 4.143 4.170 -0.003 0.000 0.247 30 I C 0.674 176.815 176.117 0.040 0.000 1.091 30 I CA 0.146 61.458 61.300 0.020 0.000 1.442 30 I CB 0.175 38.179 38.000 0.006 0.000 1.219 30 I HN 0.063 nan 8.210 nan 0.000 0.451 31 E N 2.205 122.426 120.200 0.035 0.000 2.122 31 E HA 0.057 4.405 4.350 -0.003 0.000 0.288 31 E C 1.120 177.797 176.600 0.128 0.000 1.260 31 E CA 0.110 56.547 56.400 0.061 0.000 1.344 31 E CB 0.143 29.866 29.700 0.039 0.000 1.337 31 E HN 0.458 nan 8.360 nan 0.000 0.484 32 T N -1.757 112.890 114.554 0.155 0.000 2.942 32 T HA -0.076 4.273 4.350 -0.003 0.000 0.265 32 T C 1.378 176.225 174.700 0.246 0.000 1.062 32 T CA 0.469 62.719 62.100 0.250 0.000 1.139 32 T CB 0.172 69.164 68.868 0.206 0.000 0.883 32 T HN 0.047 nan 8.240 nan 0.000 0.468 33 N N 1.636 120.459 118.700 0.205 0.000 2.188 33 N HA -0.034 4.704 4.740 -0.003 0.000 0.184 33 N C 1.779 177.476 175.510 0.312 0.000 1.018 33 N CA 1.168 54.396 53.050 0.296 0.000 0.858 33 N CB -0.286 38.344 38.487 0.238 0.000 0.989 33 N HN 0.550 nan 8.380 nan 0.000 0.426 34 K N 0.342 120.864 120.400 0.205 0.000 2.057 34 K HA -0.072 4.247 4.320 -0.003 0.000 0.207 34 K C 2.055 178.804 176.600 0.248 0.000 1.049 34 K CA 0.717 57.109 56.287 0.175 0.000 0.931 34 K CB -0.233 32.324 32.500 0.095 0.000 0.714 34 K HN 0.122 nan 8.250 nan 0.000 0.440 35 F N 0.872 120.864 119.950 0.069 0.000 2.069 35 F HA -0.303 4.222 4.527 -0.003 0.000 0.298 35 F C 2.144 177.952 175.800 0.014 0.000 1.113 35 F CA 1.136 59.158 58.000 0.036 0.000 1.214 35 F CB -0.208 38.818 39.000 0.043 0.000 0.978 35 F HN 0.160 nan 8.300 nan 0.000 0.474 36 A N 0.597 123.453 122.820 0.060 0.000 1.903 36 A HA -0.294 4.024 4.320 -0.003 0.000 0.219 36 A C 2.289 179.918 177.584 0.076 0.000 1.191 36 A CA 2.304 54.305 52.037 -0.060 0.000 0.638 36 A CB -1.591 17.286 19.000 -0.205 0.000 0.823 36 A HN 0.568 nan 8.150 nan 0.000 0.451 37 A N -0.567 122.471 122.820 0.364 0.000 1.898 37 A HA -0.027 4.292 4.320 -0.003 0.000 0.216 37 A C 2.143 179.844 177.584 0.195 0.000 1.181 37 A CA 1.487 53.779 52.037 0.424 0.000 0.620 37 A CB -0.560 18.626 19.000 0.310 0.000 0.819 37 A HN 0.516 nan 8.150 nan 0.000 0.442 38 I N -0.839 119.798 120.570 0.111 0.000 2.252 38 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 38 I C 2.466 178.567 176.117 -0.026 0.000 1.102 38 I CA 0.872 62.213 61.300 0.069 0.000 1.385 38 I CB -0.402 37.655 38.000 0.095 0.000 1.064 38 I HN 0.371 nan 8.210 nan 0.000 0.414 39 C N 0.382 119.531 119.300 -0.251 0.000 2.432 39 C HA -0.167 4.291 4.460 -0.003 0.000 0.277 39 C C 3.035 177.671 174.990 -0.590 0.000 1.249 39 C CA 1.606 60.227 59.018 -0.662 0.000 1.725 39 C CB -1.067 25.761 27.740 -1.520 0.000 2.028 39 C HN 0.511 nan 8.230 nan 0.000 0.477 40 T N -0.867 113.472 114.554 -0.358 0.000 2.652 40 T HA -0.234 4.114 4.350 -0.003 0.000 0.267 40 T C 1.802 176.563 174.700 0.102 0.000 1.039 40 T CA 1.772 63.934 62.100 0.102 0.000 1.153 40 T CB -0.641 68.492 68.868 0.442 0.000 0.863 40 T HN 0.669 nan 8.240 nan 0.000 0.428 41 H N 0.622 119.705 119.070 0.021 0.000 2.352 41 H HA -0.066 4.488 4.556 -0.003 0.000 0.299 41 H C 2.210 177.499 175.328 -0.065 0.000 1.097 41 H CA 1.164 57.207 56.048 -0.008 0.000 1.311 41 H CB -0.274 29.494 29.762 0.009 0.000 1.377 41 H HN 0.125 nan 8.280 nan 0.000 0.504 42 L N 1.597 122.779 121.223 -0.068 0.000 2.012 42 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 42 L C 2.666 179.490 176.870 -0.077 0.000 1.073 42 L CA 1.740 56.492 54.840 -0.146 0.000 0.748 42 L CB -1.361 40.703 42.059 0.008 0.000 0.891 42 L HN 0.415 nan 8.230 nan 0.000 0.431 43 E N -0.817 119.412 120.200 0.048 0.000 2.085 43 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 43 E C 2.218 178.830 176.600 0.022 0.000 0.994 43 E CA 1.441 57.930 56.400 0.149 0.000 0.801 43 E CB 0.144 29.999 29.700 0.257 0.000 0.743 43 E HN 0.261 nan 8.360 nan 0.000 0.453 44 V N 0.386 120.246 119.914 -0.090 0.000 2.343 44 V HA -0.333 3.785 4.120 -0.003 0.000 0.247 44 V C 2.485 178.452 176.094 -0.211 0.000 1.051 44 V CA 1.635 63.818 62.300 -0.195 0.000 1.036 44 V CB -0.437 31.231 31.823 -0.258 0.000 0.654 44 V HN 0.546 nan 8.190 nan 0.000 0.451 45 C N -0.650 118.442 119.300 -0.348 0.000 2.429 45 C HA -0.148 4.310 4.460 -0.003 0.000 0.277 45 C C 2.501 177.325 174.990 -0.276 0.000 1.262 45 C CA 0.782 59.552 59.018 -0.412 0.000 1.733 45 C CB -1.254 26.117 27.740 -0.616 0.000 2.010 45 C HN 0.534 nan 8.230 nan 0.000 0.483 46 F N 0.783 120.648 119.950 -0.141 0.000 2.186 46 F HA -0.050 4.475 4.527 -0.003 0.000 0.299 46 F C 2.434 178.155 175.800 -0.133 0.000 1.090 46 F CA 1.284 59.212 58.000 -0.120 0.000 1.307 46 F CB -0.792 38.146 39.000 -0.102 0.000 1.019 46 F HN 0.168 nan 8.300 nan 0.000 0.489 47 M N -1.958 117.669 119.600 0.045 0.000 2.175 47 M HA -0.253 4.226 4.480 -0.003 0.000 0.264 47 M C 2.106 178.387 176.300 -0.031 0.000 1.063 47 M CA 1.647 56.920 55.300 -0.044 0.000 1.119 47 M CB -0.796 31.748 32.600 -0.094 0.000 1.377 47 M HN 0.114 nan 8.290 nan 0.000 0.415 48 Y N 1.029 121.208 120.300 -0.203 0.000 2.224 48 Y HA -0.231 4.317 4.550 -0.003 0.000 0.289 48 Y C 2.751 178.453 175.900 -0.330 0.000 1.146 48 Y CA 1.886 59.815 58.100 -0.285 0.000 1.182 48 Y CB -0.017 38.205 38.460 -0.397 0.000 0.983 48 Y HN 0.314 nan 8.280 nan 0.000 0.524 49 S N -1.532 114.151 115.700 -0.029 0.000 2.535 49 S HA 0.044 4.512 4.470 -0.003 0.000 0.214 49 S C 0.282 175.023 174.600 0.234 0.000 0.980 49 S CA -0.034 58.199 58.200 0.055 0.000 0.907 49 S CB -0.267 62.955 63.200 0.037 0.000 0.790 49 S HN 0.349 nan 8.310 nan 0.000 0.510 50 D N 1.321 121.755 120.400 0.057 0.000 2.383 50 D HA 0.191 4.829 4.640 -0.003 0.000 0.252 50 D C -0.251 175.874 176.300 -0.291 0.000 1.166 50 D CA -0.143 53.709 54.000 -0.247 0.000 0.879 50 D CB -0.292 40.236 40.800 -0.453 0.000 1.164 50 D HN 0.143 nan 8.370 nan 0.000 0.462 51 F N 2.039 121.910 119.950 -0.133 0.000 3.091 51 F HA -0.258 4.267 4.527 -0.003 0.000 0.288 51 F C -0.134 175.388 175.800 -0.463 0.000 0.907 51 F CA 0.434 58.332 58.000 -0.169 0.000 1.028 51 F CB -2.427 36.546 39.000 -0.045 0.000 1.022 51 F HN 0.551 nan 8.300 nan 0.000 0.665 52 H N -0.405 118.520 119.070 -0.242 0.000 2.489 52 H HA 0.715 5.269 4.556 -0.003 0.000 0.343 52 H C 0.005 174.975 175.328 -0.597 0.000 1.086 52 H CA -0.452 55.504 56.048 -0.154 0.000 1.198 52 H CB 1.332 31.192 29.762 0.163 0.000 1.490 52 H HN 0.051 nan 8.280 nan 0.000 0.504 75 R N 2.004 122.542 120.500 0.064 0.000 2.093 75 R HA 0.106 4.444 4.340 -0.003 0.000 0.224 75 R C -0.349 175.821 176.300 -0.217 0.000 1.101 75 R CA 1.126 57.141 56.100 -0.141 0.000 0.979 75 R CB 0.419 30.462 30.300 -0.428 0.000 0.877 75 R HN 0.145 nan 8.270 nan 0.000 0.441 76 F N 0.514 120.592 119.950 0.214 0.000 2.495 76 F HA 0.308 4.833 4.527 -0.003 0.000 0.327 76 F C -0.285 175.611 175.800 0.160 0.000 1.103 76 F CA -1.156 56.912 58.000 0.113 0.000 0.949 76 F CB 1.876 40.921 39.000 0.076 0.000 1.142 76 F HN -0.125 nan 8.300 nan 0.000 0.457 77 E N 2.834 123.189 120.200 0.258 0.000 2.200 77 E HA 0.433 4.781 4.350 -0.003 0.000 0.283 77 E C -0.891 175.808 176.600 0.165 0.000 1.015 77 E CA -0.202 56.341 56.400 0.239 0.000 0.819 77 E CB 0.752 30.562 29.700 0.184 0.000 1.081 77 E HN 0.427 nan 8.360 nan 0.000 0.397 78 I N 6.189 126.828 120.570 0.115 0.000 2.371 78 I HA 0.074 4.243 4.170 -0.003 0.000 0.290 78 I C 0.442 176.561 176.117 0.004 0.000 1.028 78 I CA -0.373 60.939 61.300 0.020 0.000 1.345 78 I CB 0.756 38.746 38.000 -0.016 0.000 1.407 78 I HN 0.615 nan 8.210 nan 0.000 0.501 79 I N 3.307 123.857 120.570 -0.035 0.000 3.039 79 I HA 0.095 4.263 4.170 -0.003 0.000 0.270 79 I C 1.154 177.217 176.117 -0.091 0.000 1.150 79 I CA 0.553 61.824 61.300 -0.048 0.000 1.448 79 I CB -0.848 37.118 38.000 -0.057 0.000 1.197 79 I HN 0.507 nan 8.210 nan 0.000 0.450 80 E N 1.097 121.222 120.200 -0.125 0.000 2.415 80 E HA 0.351 4.699 4.350 -0.003 0.000 0.262 80 E C 1.252 177.771 176.600 -0.135 0.000 1.038 80 E CA 1.092 57.420 56.400 -0.121 0.000 0.921 80 E CB 0.310 29.923 29.700 -0.144 0.000 0.950 80 E HN 0.446 nan 8.360 nan 0.000 0.438 81 G N 3.796 112.562 108.800 -0.056 0.000 2.299 81 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.237 81 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.237 81 G C 0.100 175.028 174.900 0.048 0.000 1.027 81 G CA 0.390 45.494 45.100 0.006 0.000 0.619 81 G HN 0.700 nan 8.290 nan 0.000 0.513 82 R N 1.206 121.720 120.500 0.023 0.000 2.528 82 R HA 0.545 4.883 4.340 -0.003 0.000 0.271 82 R C -0.302 176.021 176.300 0.039 0.000 1.056 82 R CA -0.364 55.760 56.100 0.040 0.000 1.117 82 R CB 0.798 31.118 30.300 0.033 0.000 1.085 82 R HN 0.162 nan 8.270 nan 0.000 0.530 83 D N 0.840 121.270 120.400 0.050 0.000 2.548 83 D HA -0.087 4.552 4.640 -0.003 0.000 0.231 83 D C 0.721 177.054 176.300 0.056 0.000 1.142 83 D CA 0.402 54.434 54.000 0.054 0.000 0.866 83 D CB 0.791 41.623 40.800 0.052 0.000 1.190 83 D HN 0.485 nan 8.370 nan 0.000 0.469 84 R N 1.640 122.185 120.500 0.075 0.000 2.120 84 R HA -0.104 4.234 4.340 -0.003 0.000 0.234 84 R C 2.045 178.457 176.300 0.187 0.000 1.123 84 R CA 1.331 57.498 56.100 0.111 0.000 0.975 84 R CB -0.103 30.297 30.300 0.167 0.000 0.866 84 R HN 0.513 nan 8.270 nan 0.000 0.446 85 T N 1.043 115.684 114.554 0.144 0.000 2.777 85 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 85 T C 1.747 176.530 174.700 0.137 0.000 1.040 85 T CA 1.185 63.374 62.100 0.147 0.000 1.141 85 T CB -0.060 68.860 68.868 0.086 0.000 0.868 85 T HN 0.192 nan 8.240 nan 0.000 0.444 86 M N 0.644 120.300 119.600 0.093 0.000 2.086 86 M HA -0.051 4.427 4.480 -0.003 0.000 0.261 86 M C 2.552 178.891 176.300 0.064 0.000 1.067 86 M CA 1.568 56.913 55.300 0.074 0.000 1.116 86 M CB -0.278 32.357 32.600 0.058 0.000 1.348 86 M HN 0.323 nan 8.290 nan 0.000 0.407 87 A N -0.630 122.206 122.820 0.026 0.000 1.883 87 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 87 A C 1.748 179.278 177.584 -0.090 0.000 1.186 87 A CA 1.652 53.646 52.037 -0.072 0.000 0.624 87 A CB -1.460 17.436 19.000 -0.175 0.000 0.822 87 A HN 0.770 nan 8.150 nan 0.000 0.444 88 W N 0.107 121.404 121.300 -0.006 0.000 2.402 88 W HA -0.080 4.579 4.660 -0.002 0.000 0.286 88 W C 2.544 179.055 176.519 -0.014 0.000 1.221 88 W CA 1.474 58.803 57.345 -0.027 0.000 1.257 88 W CB -0.268 29.169 29.460 -0.038 0.000 1.120 88 W HN 0.271 nan 8.180 nan 0.000 0.551 89 T N -0.178 114.509 114.554 0.222 0.000 2.777 89 T HA -0.226 4.122 4.350 -0.003 0.000 0.266 89 T C 1.928 176.696 174.700 0.113 0.000 1.040 89 T CA 1.629 63.814 62.100 0.141 0.000 1.141 89 T CB -0.835 68.095 68.868 0.103 0.000 0.868 89 T HN 0.128 nan 8.240 nan 0.000 0.444 90 V N 1.211 121.180 119.914 0.093 0.000 2.358 90 V HA -0.115 4.004 4.120 -0.003 0.000 0.246 90 V C 2.327 178.478 176.094 0.096 0.000 1.047 90 V CA 1.515 63.867 62.300 0.086 0.000 1.035 90 V CB -0.836 31.037 31.823 0.083 0.000 0.658 90 V HN 0.333 nan 8.190 nan 0.000 0.452 91 V N 1.635 121.599 119.914 0.084 0.000 2.287 91 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 91 V C 2.436 178.632 176.094 0.170 0.000 1.053 91 V CA 2.977 65.338 62.300 0.103 0.000 1.027 91 V CB -1.298 30.447 31.823 -0.130 0.000 0.646 91 V HN 0.684 nan 8.190 nan 0.000 0.447 92 N N -0.244 118.560 118.700 0.173 0.000 2.084 92 N HA -0.186 4.553 4.740 -0.003 0.000 0.190 92 N C 2.059 177.627 175.510 0.095 0.000 1.030 92 N CA 1.535 54.668 53.050 0.138 0.000 0.849 92 N CB -0.310 38.253 38.487 0.127 0.000 1.012 92 N HN 0.384 nan 8.380 nan 0.000 0.423 93 S N 0.440 116.190 115.700 0.084 0.000 2.370 93 S HA -0.085 4.383 4.470 -0.003 0.000 0.226 93 S C 1.832 176.455 174.600 0.039 0.000 1.033 93 S CA 0.952 59.189 58.200 0.061 0.000 1.011 93 S CB -0.319 62.920 63.200 0.065 0.000 0.852 93 S HN 0.231 nan 8.310 nan 0.000 0.457 94 I N 0.738 121.315 120.570 0.013 0.000 2.179 94 I HA -0.201 3.968 4.170 -0.003 0.000 0.242 94 I C 2.502 178.572 176.117 -0.078 0.000 1.088 94 I CA 1.042 62.276 61.300 -0.111 0.000 1.357 94 I CB -0.512 37.245 38.000 -0.406 0.000 1.051 94 I HN 0.399 nan 8.210 nan 0.000 0.409 95 C N 1.611 120.933 119.300 0.037 0.000 2.419 95 C HA -0.113 4.345 4.460 -0.003 0.000 0.283 95 C C 2.220 177.245 174.990 0.058 0.000 1.373 95 C CA 1.320 60.389 59.018 0.085 0.000 1.781 95 C CB -1.699 26.135 27.740 0.157 0.000 1.886 95 C HN 0.635 nan 8.230 nan 0.000 0.520 96 N N -0.977 117.751 118.700 0.046 0.000 2.220 96 N HA -0.022 4.716 4.740 -0.003 0.000 0.195 96 N C 1.017 176.547 175.510 0.033 0.000 1.123 96 N CA 0.474 53.547 53.050 0.039 0.000 0.874 96 N CB -0.286 38.224 38.487 0.037 0.000 0.995 96 N HN 0.348 nan 8.380 nan 0.000 0.498 97 T N 1.349 115.920 114.554 0.029 0.000 2.612 97 T HA -0.109 4.239 4.350 -0.003 0.000 0.259 97 T C 1.486 176.207 174.700 0.035 0.000 1.065 97 T CA 1.808 63.927 62.100 0.032 0.000 1.167 97 T CB -0.477 68.415 68.868 0.039 0.000 0.863 97 T HN 0.560 nan 8.240 nan 0.000 0.407 98 T N -0.341 114.232 114.554 0.031 0.000 2.698 98 T HA 0.410 4.759 4.350 -0.003 0.000 0.295 98 T C 1.106 175.832 174.700 0.042 0.000 1.007 98 T CA -0.102 62.024 62.100 0.044 0.000 0.980 98 T CB 0.782 69.677 68.868 0.045 0.000 1.036 98 T HN 0.274 nan 8.240 nan 0.000 0.526 99 G N 0.128 108.959 108.800 0.052 0.000 3.805 99 G HA2 0.454 4.412 3.960 -0.003 0.000 0.290 99 G HA3 0.454 4.412 3.960 -0.003 0.000 0.290 99 G C -0.015 174.929 174.900 0.074 0.000 1.077 99 G CA -0.451 44.682 45.100 0.055 0.000 0.852 99 G HN 0.711 nan 8.290 nan 0.000 0.531 100 V N 0.969 120.936 119.914 0.087 0.000 2.599 100 V HA 0.023 4.141 4.120 -0.003 0.000 0.300 100 V C 0.841 177.040 176.094 0.175 0.000 1.034 100 V CA -0.163 62.218 62.300 0.134 0.000 1.115 100 V CB 1.062 32.972 31.823 0.146 0.000 0.934 100 V HN 0.491 nan 8.190 nan 0.000 0.485 101 E N 3.986 124.283 120.200 0.163 0.000 2.452 101 E HA -0.003 4.346 4.350 -0.003 0.000 0.261 101 E C 0.338 177.048 176.600 0.184 0.000 0.987 101 E CA 0.050 56.536 56.400 0.143 0.000 0.926 101 E CB 0.411 30.180 29.700 0.114 0.000 0.934 101 E HN 0.502 nan 8.360 nan 0.000 0.452 102 K N 5.209 125.687 120.400 0.130 0.000 2.379 102 K HA 0.148 4.466 4.320 -0.003 0.000 0.284 102 K C -2.248 174.394 176.600 0.070 0.000 1.044 102 K CA -1.567 54.784 56.287 0.108 0.000 0.974 102 K CB 0.458 33.011 32.500 0.088 0.000 0.962 102 K HN 0.257 nan 8.250 nan 0.000 0.474 103 P HA 0.060 nan 4.420 nan 0.000 0.269 103 P C 0.003 177.392 177.300 0.148 0.000 1.215 103 P CA -0.373 62.728 63.100 0.002 0.000 0.780 103 P CB 0.713 32.276 31.700 -0.229 0.000 0.898 104 K N 0.952 121.430 120.400 0.130 0.000 2.137 104 K HA 0.169 4.487 4.320 -0.003 0.000 0.202 104 K C 0.191 176.762 176.600 -0.047 0.000 1.052 104 K CA 0.890 57.191 56.287 0.024 0.000 0.961 104 K CB -0.262 32.253 32.500 0.026 0.000 0.741 104 K HN 0.420 nan 8.250 nan 0.000 0.452 105 F N 0.049 120.101 119.950 0.170 0.000 2.522 105 F HA 0.381 4.907 4.527 -0.002 0.000 0.324 105 F C 0.241 175.969 175.800 -0.120 0.000 1.077 105 F CA -1.113 56.969 58.000 0.136 0.000 0.944 105 F CB 1.086 40.097 39.000 0.018 0.000 1.175 105 F HN -0.320 nan 8.300 nan 0.000 0.468 106 L N 4.732 125.867 121.223 -0.147 0.000 2.455 106 L HA 0.176 4.515 4.340 -0.003 0.000 0.272 106 L C -1.886 174.803 176.870 -0.301 0.000 1.174 106 L CA -1.423 53.035 54.840 -0.636 0.000 0.869 106 L CB 0.328 41.987 42.059 -0.666 0.000 1.130 106 L HN 0.369 nan 8.230 nan 0.000 0.474 107 P HA 0.222 nan 4.420 nan 0.000 0.306 107 P C -0.528 176.707 177.300 -0.108 0.000 1.309 107 P CA -0.438 62.568 63.100 -0.158 0.000 0.759 107 P CB 1.200 32.836 31.700 -0.108 0.000 1.314 108 D N -1.485 118.887 120.400 -0.046 0.000 2.379 108 D HA 0.227 4.865 4.640 -0.003 0.000 0.218 108 D C 0.547 176.801 176.300 -0.078 0.000 1.006 108 D CA 0.920 54.876 54.000 -0.074 0.000 0.893 108 D CB 0.391 41.135 40.800 -0.094 0.000 1.019 108 D HN 0.217 nan 8.370 nan 0.000 0.503 109 L N -0.897 120.323 121.223 -0.006 0.000 2.409 109 L HA 0.401 4.739 4.340 -0.003 0.000 0.255 109 L C -1.394 175.613 176.870 0.227 0.000 1.027 109 L CA -1.199 53.678 54.840 0.062 0.000 0.834 109 L CB 2.347 44.377 42.059 -0.048 0.000 1.426 109 L HN -0.193 nan 8.230 nan 0.000 0.411 110 Y N 0.576 120.887 120.300 0.018 0.000 2.364 110 Y HA 0.401 4.949 4.550 -0.002 0.000 0.340 110 Y C -0.844 174.913 175.900 -0.238 0.000 0.975 110 Y CA -0.729 57.226 58.100 -0.241 0.000 1.089 110 Y CB 1.625 39.756 38.460 -0.548 0.000 1.192 110 Y HN 0.455 nan 8.280 nan 0.000 0.454 111 D N 4.529 124.366 120.400 -0.939 0.000 2.359 111 D HA 0.085 4.723 4.640 -0.003 0.000 0.230 111 D C -0.083 175.647 176.300 -0.950 0.000 1.118 111 D CA 0.013 53.599 54.000 -0.691 0.000 0.844 111 D CB 0.511 41.111 40.800 -0.334 0.000 1.059 111 D HN 0.633 nan 8.370 nan 0.000 0.493 112 Y N 2.828 122.840 120.300 -0.480 0.000 2.373 112 Y HA -0.043 4.505 4.550 -0.003 0.000 0.293 112 Y C 2.393 178.162 175.900 -0.217 0.000 1.129 112 Y CA 0.793 58.761 58.100 -0.220 0.000 1.226 112 Y CB 0.045 38.478 38.460 -0.046 0.000 1.000 112 Y HN 0.402 nan 8.280 nan 0.000 0.549 113 K N 0.314 120.619 120.400 -0.160 0.000 1.984 113 K HA -0.141 4.178 4.320 -0.003 0.000 0.209 113 K C 1.442 177.961 176.600 -0.136 0.000 1.046 113 K CA 1.526 57.736 56.287 -0.128 0.000 0.934 113 K CB 0.042 32.449 32.500 -0.154 0.000 0.717 113 K HN 0.064 nan 8.250 nan 0.000 0.438 114 E N 1.244 121.320 120.200 -0.206 0.000 2.502 114 E HA -0.030 4.319 4.350 -0.003 0.000 0.194 114 E C -0.377 176.101 176.600 -0.204 0.000 1.062 114 E CA 0.077 56.366 56.400 -0.185 0.000 0.867 114 E CB -0.241 29.337 29.700 -0.203 0.000 0.888 114 E HN 0.317 nan 8.360 nan 0.000 0.510 115 N N 1.793 120.326 118.700 -0.278 0.000 2.669 115 N HA -0.227 4.511 4.740 -0.003 0.000 0.266 115 N C -0.494 174.862 175.510 -0.257 0.000 1.024 115 N CA 0.986 53.894 53.050 -0.237 0.000 0.766 115 N CB -0.890 37.608 38.487 0.017 0.000 0.898 115 N HN 0.426 nan 8.380 nan 0.000 0.548 116 R N -1.387 118.743 120.500 -0.616 0.000 2.629 116 R HA 0.469 4.807 4.340 -0.003 0.000 0.266 116 R C -0.932 175.101 176.300 -0.446 0.000 1.051 116 R CA -0.846 55.081 56.100 -0.288 0.000 0.895 116 R CB 0.597 30.828 30.300 -0.114 0.000 1.246 116 R HN -0.134 nan 8.270 nan 0.000 0.459 117 F N 1.499 121.505 119.950 0.093 0.000 2.444 117 F HA 0.436 4.961 4.527 -0.003 0.000 0.331 117 F C 0.610 176.434 175.800 0.039 0.000 1.167 117 F CA -0.133 57.938 58.000 0.117 0.000 1.262 117 F CB 0.896 39.982 39.000 0.143 0.000 1.196 117 F HN 0.241 nan 8.300 nan 0.000 0.583 118 I N 1.558 122.259 120.570 0.217 0.000 2.533 118 I HA 0.224 4.392 4.170 -0.003 0.000 0.290 118 I C -0.713 175.423 176.117 0.031 0.000 1.056 118 I CA -0.848 60.513 61.300 0.103 0.000 1.057 118 I CB 1.859 39.850 38.000 -0.014 0.000 1.240 118 I HN 0.395 nan 8.210 nan 0.000 0.423 119 E N 6.027 126.236 120.200 0.015 0.000 2.146 119 E HA 0.412 4.760 4.350 -0.003 0.000 0.282 119 E C -0.792 175.800 176.600 -0.014 0.000 0.989 119 E CA -0.588 55.798 56.400 -0.023 0.000 0.799 119 E CB 1.833 31.495 29.700 -0.063 0.000 1.088 119 E HN 0.301 nan 8.360 nan 0.000 0.397 120 I N 2.436 123.012 120.570 0.010 0.000 2.359 120 I HA 0.380 4.548 4.170 -0.003 0.000 0.294 120 I C 0.766 177.042 176.117 0.264 0.000 0.987 120 I CA -0.402 60.936 61.300 0.063 0.000 1.225 120 I CB 1.233 39.170 38.000 -0.105 0.000 1.366 120 I HN 0.378 nan 8.210 nan 0.000 0.466 121 G N 5.252 114.242 108.800 0.318 0.000 2.481 121 G HA2 0.660 4.618 3.960 -0.003 0.000 0.315 121 G HA3 0.660 4.618 3.960 -0.003 0.000 0.315 121 G C -1.436 173.686 174.900 0.371 0.000 1.231 121 G CA -0.377 45.005 45.100 0.470 0.000 0.968 121 G HN 0.306 nan 8.290 nan 0.000 0.482 122 V N 0.414 120.450 119.914 0.202 0.000 2.531 122 V HA 0.687 4.805 4.120 -0.003 0.000 0.301 122 V C -0.101 175.869 176.094 -0.206 0.000 1.034 122 V CA -0.646 61.691 62.300 0.063 0.000 0.865 122 V CB 1.707 33.584 31.823 0.090 0.000 0.995 122 V HN 0.839 nan 8.190 nan 0.000 0.424 123 T N 3.964 118.406 114.554 -0.186 0.000 2.863 123 T HA 0.409 4.757 4.350 -0.003 0.000 0.285 123 T C 0.793 175.598 174.700 0.175 0.000 1.009 123 T CA -0.715 61.197 62.100 -0.314 0.000 0.989 123 T CB 1.188 69.729 68.868 -0.545 0.000 1.004 123 T HN 0.812 nan 8.240 nan 0.000 0.455 124 R N 3.279 123.816 120.500 0.062 0.000 2.334 124 R HA 0.342 4.680 4.340 -0.003 0.000 0.220 124 R C 0.674 177.016 176.300 0.070 0.000 0.917 124 R CA -0.291 55.878 56.100 0.114 0.000 1.073 124 R CB 0.409 30.417 30.300 -0.486 0.000 1.056 124 R HN 0.400 nan 8.270 nan 0.000 0.506 125 R N 0.808 121.329 120.500 0.035 0.000 3.310 125 R HA 0.297 4.635 4.340 -0.003 0.000 0.214 125 R C -0.597 175.764 176.300 0.102 0.000 1.680 125 R CA -0.876 55.257 56.100 0.056 0.000 0.927 125 R CB 0.393 30.703 30.300 0.016 0.000 2.186 125 R HN 0.047 nan 8.270 nan 0.000 0.538 126 E N 1.547 121.812 120.200 0.109 0.000 2.259 126 E HA -0.001 4.347 4.350 -0.003 0.000 0.281 126 E C 1.189 177.894 176.600 0.174 0.000 1.037 126 E CA -0.234 56.247 56.400 0.135 0.000 0.854 126 E CB 1.450 31.228 29.700 0.131 0.000 1.051 126 E HN 0.424 nan 8.360 nan 0.000 0.409 127 V N 1.948 121.970 119.914 0.179 0.000 2.332 127 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 127 V C 2.024 178.269 176.094 0.252 0.000 1.055 127 V CA 2.213 64.641 62.300 0.212 0.000 1.038 127 V CB -0.729 31.201 31.823 0.178 0.000 0.651 127 V HN 0.820 nan 8.190 nan 0.000 0.450 128 H N 1.578 120.715 119.070 0.111 0.000 2.290 128 H HA -0.117 4.437 4.556 -0.003 0.000 0.298 128 H C 2.315 177.724 175.328 0.135 0.000 1.087 128 H CA 2.829 58.926 56.048 0.082 0.000 1.291 128 H CB -0.793 28.986 29.762 0.029 0.000 1.369 128 H HN 0.494 nan 8.280 nan 0.000 0.492 129 T N -0.322 114.282 114.554 0.084 0.000 2.684 129 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 129 T C 1.711 176.443 174.700 0.054 0.000 1.036 129 T CA 1.610 63.715 62.100 0.009 0.000 1.148 129 T CB -0.792 68.119 68.868 0.071 0.000 0.863 129 T HN 0.371 nan 8.240 nan 0.000 0.436 130 Y N 0.482 120.793 120.300 0.019 0.000 2.181 130 Y HA -0.174 4.374 4.550 -0.003 0.000 0.288 130 Y C 2.284 178.185 175.900 0.003 0.000 1.146 130 Y CA 0.938 59.044 58.100 0.010 0.000 1.164 130 Y CB -0.556 37.932 38.460 0.046 0.000 0.982 130 Y HN 0.299 nan 8.280 nan 0.000 0.515 131 Y N -0.033 120.274 120.300 0.013 0.000 2.081 131 Y HA -0.332 4.217 4.550 -0.003 0.000 0.280 131 Y C 2.123 177.913 175.900 -0.185 0.000 1.163 131 Y CA 2.194 60.242 58.100 -0.087 0.000 1.135 131 Y CB -0.596 37.833 38.460 -0.052 0.000 0.970 131 Y HN 0.096 nan 8.280 nan 0.000 0.498 132 L N 0.118 121.352 121.223 0.018 0.000 2.046 132 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 132 L C 2.401 179.141 176.870 -0.216 0.000 1.077 132 L CA 1.766 56.544 54.840 -0.104 0.000 0.747 132 L CB -0.639 41.326 42.059 -0.157 0.000 0.896 132 L HN 0.304 nan 8.230 nan 0.000 0.432 133 E N -0.029 120.023 120.200 -0.247 0.000 2.097 133 E HA -0.238 4.110 4.350 -0.003 0.000 0.196 133 E C 2.182 178.550 176.600 -0.387 0.000 1.000 133 E CA 1.045 57.261 56.400 -0.306 0.000 0.804 133 E CB -0.039 29.443 29.700 -0.363 0.000 0.740 133 E HN 0.318 nan 8.360 nan 0.000 0.454 134 K N 0.474 120.580 120.400 -0.491 0.000 2.057 134 K HA -0.069 4.250 4.320 -0.003 0.000 0.206 134 K C 2.124 178.477 176.600 -0.412 0.000 1.050 134 K CA 1.095 57.093 56.287 -0.482 0.000 0.935 134 K CB -0.477 31.725 32.500 -0.497 0.000 0.715 134 K HN 0.099 nan 8.250 nan 0.000 0.439 135 A N 1.601 124.154 122.820 -0.445 0.000 1.933 135 A HA -0.186 4.133 4.320 -0.003 0.000 0.218 135 A C 1.907 179.357 177.584 -0.224 0.000 1.175 135 A CA 1.879 53.704 52.037 -0.352 0.000 0.628 135 A CB -0.687 18.112 19.000 -0.335 0.000 0.814 135 A HN 0.478 nan 8.150 nan 0.000 0.444 136 N N -1.063 117.507 118.700 -0.216 0.000 2.300 136 N HA -0.095 4.644 4.740 -0.003 0.000 0.179 136 N C 1.843 177.243 175.510 -0.182 0.000 1.016 136 N CA 1.062 54.015 53.050 -0.162 0.000 0.876 136 N CB -0.070 38.331 38.487 -0.143 0.000 0.979 136 N HN 0.595 nan 8.380 nan 0.000 0.432 137 K N 1.158 121.394 120.400 -0.274 0.000 2.025 137 K HA -0.061 4.258 4.320 -0.003 0.000 0.207 137 K C 1.473 177.825 176.600 -0.413 0.000 1.049 137 K CA 1.188 57.239 56.287 -0.393 0.000 0.933 137 K CB 0.079 32.270 32.500 -0.516 0.000 0.714 137 K HN 0.006 nan 8.250 nan 0.000 0.438 138 I N 1.086 121.474 120.570 -0.304 0.000 2.876 138 I HA -0.030 4.138 4.170 -0.003 0.000 0.264 138 I C -0.082 176.052 176.117 0.029 0.000 1.204 138 I CA 0.443 61.679 61.300 -0.106 0.000 1.485 138 I CB 0.036 37.974 38.000 -0.103 0.000 1.103 138 I HN 0.108 nan 8.210 nan 0.000 0.446 139 K N 0.603 120.982 120.400 -0.034 0.000 3.257 139 K HA -0.200 4.119 4.320 -0.003 0.000 0.270 139 K C 1.406 178.008 176.600 0.004 0.000 0.984 139 K CA 0.698 56.980 56.287 -0.008 0.000 0.739 139 K CB -2.065 30.454 32.500 0.032 0.000 1.351 139 K HN 0.524 nan 8.250 nan 0.000 0.463 140 S N 1.017 116.699 115.700 -0.031 0.000 2.369 140 S HA -0.346 4.122 4.470 -0.003 0.000 0.225 140 S C 1.087 175.705 174.600 0.031 0.000 1.043 140 S CA 1.377 59.572 58.200 -0.008 0.000 1.074 140 S CB -0.578 62.589 63.200 -0.056 0.000 0.962 140 S HN 0.738 nan 8.310 nan 0.000 0.433 141 E N 0.756 120.969 120.200 0.022 0.000 2.450 141 E HA -0.394 3.954 4.350 -0.003 0.000 0.244 141 E C 0.596 177.235 176.600 0.064 0.000 1.226 141 E CA 1.508 57.932 56.400 0.040 0.000 0.720 141 E CB -1.378 28.344 29.700 0.037 0.000 1.254 141 E HN 0.609 nan 8.360 nan 0.000 0.399 142 K N -2.037 118.412 120.400 0.082 0.000 1.335 142 K HA 0.012 4.331 4.320 -0.003 0.000 0.085 142 K C -0.539 176.155 176.600 0.156 0.000 2.442 142 K CA 1.076 57.433 56.287 0.118 0.000 1.048 142 K CB -0.393 32.185 32.500 0.131 0.000 2.722 142 K HN 0.166 nan 8.250 nan 0.000 0.345 143 T N 1.664 116.305 114.554 0.146 0.000 2.834 143 T HA 0.165 4.513 4.350 -0.003 0.000 0.298 143 T C -0.488 174.291 174.700 0.132 0.000 0.966 143 T CA 0.105 62.308 62.100 0.171 0.000 1.141 143 T CB 0.415 69.354 68.868 0.118 0.000 0.905 143 T HN 0.174 nan 8.240 nan 0.000 0.535 144 H N 2.293 121.393 119.070 0.049 0.000 2.582 144 H HA 0.498 5.052 4.556 -0.003 0.000 0.345 144 H C -0.179 175.146 175.328 -0.005 0.000 1.104 144 H CA -0.304 55.755 56.048 0.019 0.000 1.390 144 H CB 0.398 30.175 29.762 0.024 0.000 1.461 144 H HN 0.474 nan 8.280 nan 0.000 0.551 145 I N 3.475 123.920 120.570 -0.209 0.000 2.433 145 I HA 0.210 4.378 4.170 -0.003 0.000 0.292 145 I C -0.635 175.474 176.117 -0.013 0.000 1.001 145 I CA -0.395 60.824 61.300 -0.135 0.000 1.119 145 I CB 1.449 39.215 38.000 -0.391 0.000 1.289 145 I HN 0.621 nan 8.210 nan 0.000 0.438 146 H N 6.373 125.426 119.070 -0.028 0.000 2.823 146 H HA 0.518 5.072 4.556 -0.003 0.000 0.332 146 H C -1.193 174.096 175.328 -0.066 0.000 0.980 146 H CA -0.816 55.208 56.048 -0.040 0.000 1.286 146 H CB 1.098 30.885 29.762 0.041 0.000 1.541 146 H HN 0.318 nan 8.280 nan 0.000 0.521 147 I N 5.823 126.498 120.570 0.175 0.000 2.412 147 I HA 0.237 4.405 4.170 -0.003 0.000 0.296 147 I C -0.549 175.543 176.117 -0.041 0.000 0.987 147 I CA -0.462 60.942 61.300 0.174 0.000 1.180 147 I CB 0.741 38.918 38.000 0.295 0.000 1.340 147 I HN 0.496 nan 8.210 nan 0.000 0.455 148 F N 2.911 122.982 119.950 0.202 0.000 2.538 148 F HA 0.544 5.069 4.527 -0.003 0.000 0.325 148 F C 0.739 176.568 175.800 0.049 0.000 1.066 148 F CA -0.541 57.533 58.000 0.123 0.000 0.946 148 F CB 2.008 41.023 39.000 0.025 0.000 1.199 148 F HN 0.484 nan 8.300 nan 0.000 0.473 149 S N 0.465 116.323 115.700 0.263 0.000 2.739 149 S HA 0.524 4.992 4.470 -0.003 0.000 0.306 149 S C 0.119 174.821 174.600 0.170 0.000 1.115 149 S CA -0.562 57.764 58.200 0.210 0.000 0.985 149 S CB 0.890 64.227 63.200 0.228 0.000 1.133 149 S HN 0.441 nan 8.310 nan 0.000 0.541 150 F N 0.859 120.957 119.950 0.247 0.000 2.558 150 F HA 0.092 4.617 4.527 -0.003 0.000 0.298 150 F C 2.659 178.525 175.800 0.110 0.000 1.119 150 F CA 1.042 59.177 58.000 0.225 0.000 1.451 150 F CB -0.348 38.841 39.000 0.314 0.000 1.091 150 F HN 0.816 nan 8.300 nan 0.000 0.563 151 T N -3.412 111.294 114.554 0.255 0.000 3.169 151 T HA 0.402 4.750 4.350 -0.003 0.000 0.250 151 T C 1.703 176.465 174.700 0.103 0.000 1.111 151 T CA 0.533 62.687 62.100 0.091 0.000 1.010 151 T CB -0.047 68.877 68.868 0.093 0.000 0.984 151 T HN 0.409 nan 8.240 nan 0.000 0.537 152 G N 0.769 109.699 108.800 0.217 0.000 2.175 152 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 152 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 152 G C -0.236 174.798 174.900 0.224 0.000 0.982 152 G CA -0.083 45.195 45.100 0.296 0.000 0.641 152 G HN 0.637 nan 8.290 nan 0.000 0.527 153 E N 0.633 120.946 120.200 0.188 0.000 2.314 153 E HA 0.580 4.929 4.350 -0.003 0.000 0.262 153 E C 0.346 177.052 176.600 0.177 0.000 1.093 153 E CA -0.104 56.387 56.400 0.152 0.000 0.908 153 E CB 0.803 30.578 29.700 0.125 0.000 1.091 153 E HN 0.693 nan 8.360 nan 0.000 0.425 154 E N 0.720 121.002 120.200 0.135 0.000 2.433 154 E HA 0.598 4.946 4.350 -0.003 0.000 0.278 154 E C -1.384 175.313 176.600 0.162 0.000 0.976 154 E CA -1.002 55.469 56.400 0.119 0.000 0.793 154 E CB 1.678 31.435 29.700 0.094 0.000 1.311 154 E HN 0.253 nan 8.360 nan 0.000 0.460 155 M N 1.705 121.375 119.600 0.116 0.000 2.322 155 M HA 0.730 5.208 4.480 -0.003 0.000 0.286 155 M C -2.219 173.975 176.300 -0.176 0.000 1.111 155 M CA -0.290 55.028 55.300 0.030 0.000 0.941 155 M CB 2.306 34.897 32.600 -0.015 0.000 1.671 155 M HN 0.835 nan 8.290 nan 0.000 0.470 156 A N 2.226 124.724 122.820 -0.536 0.000 2.498 156 A HA 0.823 5.141 4.320 -0.003 0.000 0.298 156 A C -0.737 176.532 177.584 -0.525 0.000 1.075 156 A CA -0.745 50.910 52.037 -0.637 0.000 0.714 156 A CB 1.011 19.314 19.000 -1.162 0.000 1.299 156 A HN 0.762 nan 8.150 nan 0.000 0.407 157 T N 2.138 116.428 114.554 -0.440 0.000 2.866 157 T HA 0.170 4.518 4.350 -0.003 0.000 0.293 157 T C 0.511 175.024 174.700 -0.312 0.000 1.005 157 T CA 1.189 63.052 62.100 -0.395 0.000 1.162 157 T CB -0.215 68.210 68.868 -0.738 0.000 0.968 157 T HN 0.712 nan 8.240 nan 0.000 0.530 158 K N 1.650 121.943 120.400 -0.180 0.000 3.209 158 K HA -0.248 4.070 4.320 -0.003 0.000 0.289 158 K C 0.757 177.286 176.600 -0.118 0.000 1.191 158 K CA 0.482 56.714 56.287 -0.093 0.000 0.851 158 K CB -1.838 30.662 32.500 0.000 0.000 1.242 158 K HN 1.107 nan 8.250 nan 0.000 0.480 159 A N 0.323 122.993 122.820 -0.249 0.000 2.799 159 A HA -0.237 4.082 4.320 -0.003 0.000 0.287 159 A C -0.063 177.376 177.584 -0.241 0.000 1.484 159 A CA 1.470 53.342 52.037 -0.275 0.000 0.813 159 A CB -1.076 17.923 19.000 -0.002 0.000 1.009 159 A HN 0.508 nan 8.150 nan 0.000 0.545 160 D N -1.502 118.725 120.400 -0.288 0.000 2.349 160 D HA 0.560 5.198 4.640 -0.003 0.000 0.232 160 D C 0.284 176.478 176.300 -0.176 0.000 1.071 160 D CA -0.375 53.577 54.000 -0.080 0.000 0.832 160 D CB 0.320 41.164 40.800 0.073 0.000 1.086 160 D HN 0.298 nan 8.370 nan 0.000 0.504 161 Y N 2.527 122.852 120.300 0.042 0.000 2.457 161 Y HA 0.038 4.586 4.550 -0.003 0.000 0.263 161 Y C 1.936 177.943 175.900 0.178 0.000 1.164 161 Y CA 0.279 58.388 58.100 0.014 0.000 1.274 161 Y CB 0.423 38.893 38.460 0.016 0.000 1.097 161 Y HN 0.489 nan 8.280 nan 0.000 0.523 162 T N -0.345 114.330 114.554 0.203 0.000 12.763 162 T HA -0.332 4.016 4.350 -0.003 0.000 0.419 162 T C 0.351 175.128 174.700 0.129 0.000 1.443 162 T CA 1.782 63.986 62.100 0.174 0.000 2.376 162 T CB -1.343 67.703 68.868 0.296 0.000 2.832 162 T HN 0.140 nan 8.240 nan 0.000 0.739 163 L N 2.893 124.174 121.223 0.097 0.000 2.399 163 L HA 0.510 4.848 4.340 -0.003 0.000 0.265 163 L C 0.617 177.521 176.870 0.057 0.000 1.089 163 L CA -1.050 53.767 54.840 -0.038 0.000 0.802 163 L CB 0.503 42.412 42.059 -0.250 0.000 1.180 163 L HN 0.509 nan 8.230 nan 0.000 0.454 164 D N -0.003 120.429 120.400 0.053 0.000 2.360 164 D HA -0.024 4.614 4.640 -0.003 0.000 0.242 164 D C 0.770 177.105 176.300 0.059 0.000 1.184 164 D CA -0.371 53.670 54.000 0.069 0.000 0.930 164 D CB 0.664 41.511 40.800 0.077 0.000 1.161 164 D HN 0.389 nan 8.370 nan 0.000 0.447 165 E N 0.598 120.824 120.200 0.043 0.000 2.108 165 E HA -0.294 4.055 4.350 -0.003 0.000 0.203 165 E C 1.481 178.095 176.600 0.023 0.000 1.022 165 E CA 1.507 57.921 56.400 0.024 0.000 0.823 165 E CB -0.102 29.602 29.700 0.007 0.000 0.744 165 E HN 0.788 nan 8.360 nan 0.000 0.456 166 E N 0.184 120.400 120.200 0.027 0.000 2.072 166 E HA -0.088 4.261 4.350 -0.003 0.000 0.190 166 E C 2.146 178.755 176.600 0.014 0.000 0.982 166 E CA 0.800 57.209 56.400 0.015 0.000 0.803 166 E CB 0.164 29.877 29.700 0.022 0.000 0.755 166 E HN 0.035 nan 8.360 nan 0.000 0.453 167 S N 0.600 116.327 115.700 0.045 0.000 2.370 167 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 167 S C 1.859 176.446 174.600 -0.021 0.000 1.033 167 S CA 1.086 59.312 58.200 0.044 0.000 1.011 167 S CB -0.180 63.101 63.200 0.135 0.000 0.852 167 S HN 0.269 nan 8.310 nan 0.000 0.457 168 R N 1.103 121.610 120.500 0.012 0.000 2.092 168 R HA 0.055 4.393 4.340 -0.003 0.000 0.231 168 R C 2.542 178.856 176.300 0.024 0.000 1.119 168 R CA 1.140 57.281 56.100 0.070 0.000 0.970 168 R CB -0.439 29.986 30.300 0.209 0.000 0.864 168 R HN 0.400 nan 8.270 nan 0.000 0.440 169 A N 1.381 124.196 122.820 -0.010 0.000 1.969 169 A HA -0.146 4.173 4.320 -0.003 0.000 0.218 169 A C 2.030 179.531 177.584 -0.139 0.000 1.169 169 A CA 0.995 52.992 52.037 -0.067 0.000 0.635 169 A CB -0.294 18.666 19.000 -0.068 0.000 0.810 169 A HN 0.214 nan 8.150 nan 0.000 0.445 170 R N -0.412 120.019 120.500 -0.114 0.000 2.091 170 R HA -0.100 4.238 4.340 -0.003 0.000 0.238 170 R C 1.907 178.103 176.300 -0.174 0.000 1.136 170 R CA 1.684 57.704 56.100 -0.134 0.000 0.959 170 R CB -0.537 29.711 30.300 -0.087 0.000 0.856 170 R HN 0.569 nan 8.270 nan 0.000 0.437 171 I N 1.057 121.499 120.570 -0.213 0.000 2.202 171 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 171 I C 2.091 178.043 176.117 -0.275 0.000 1.091 171 I CA 1.453 62.555 61.300 -0.331 0.000 1.368 171 I CB -0.211 37.408 38.000 -0.636 0.000 1.058 171 I HN 0.134 nan 8.210 nan 0.000 0.410 172 K N 0.090 120.384 120.400 -0.177 0.000 2.147 172 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 172 K C 2.041 178.558 176.600 -0.138 0.000 1.049 172 K CA 1.681 57.946 56.287 -0.036 0.000 0.936 172 K CB -0.311 32.244 32.500 0.091 0.000 0.722 172 K HN 0.313 nan 8.250 nan 0.000 0.446 173 T N 0.879 115.200 114.554 -0.389 0.000 2.857 173 T HA -0.088 4.261 4.350 -0.003 0.000 0.266 173 T C 1.801 176.380 174.700 -0.203 0.000 1.048 173 T CA 1.046 62.783 62.100 -0.603 0.000 1.139 173 T CB -0.078 68.483 68.868 -0.512 0.000 0.874 173 T HN 0.104 nan 8.240 nan 0.000 0.455 174 R N 1.440 121.861 120.500 -0.132 0.000 2.073 174 R HA 0.069 4.407 4.340 -0.003 0.000 0.234 174 R C 2.159 178.488 176.300 0.049 0.000 1.134 174 R CA 1.444 57.514 56.100 -0.050 0.000 0.952 174 R CB -1.110 29.144 30.300 -0.076 0.000 0.850 174 R HN 0.391 nan 8.270 nan 0.000 0.433 175 L N -0.590 120.656 121.223 0.038 0.000 2.046 175 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 175 L C 2.141 179.217 176.870 0.343 0.000 1.077 175 L CA 1.084 55.989 54.840 0.108 0.000 0.747 175 L CB -0.596 41.366 42.059 -0.162 0.000 0.896 175 L HN 0.084 nan 8.230 nan 0.000 0.432 176 F N 0.891 120.875 119.950 0.057 0.000 2.039 176 F HA -0.386 4.140 4.527 -0.003 0.000 0.296 176 F C 2.734 178.543 175.800 0.015 0.000 1.119 176 F CA 2.297 60.312 58.000 0.026 0.000 1.211 176 F CB -1.337 37.662 39.000 -0.003 0.000 0.956 176 F HN 0.042 nan 8.300 nan 0.000 0.496 177 T N 0.683 115.409 114.554 0.287 0.000 2.684 177 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 177 T C 2.170 176.950 174.700 0.132 0.000 1.036 177 T CA 1.823 64.013 62.100 0.151 0.000 1.148 177 T CB -0.591 68.327 68.868 0.084 0.000 0.863 177 T HN 0.179 nan 8.240 nan 0.000 0.436 178 I N 0.660 121.348 120.570 0.196 0.000 2.163 178 I HA -0.206 3.962 4.170 -0.003 0.000 0.243 178 I C 2.815 179.034 176.117 0.170 0.000 1.085 178 I CA 1.402 62.865 61.300 0.271 0.000 1.347 178 I CB -0.390 37.865 38.000 0.427 0.000 1.044 178 I HN 0.135 nan 8.210 nan 0.000 0.408 179 R N 1.071 121.651 120.500 0.133 0.000 2.073 179 R HA -0.270 4.069 4.340 -0.003 0.000 0.234 179 R C 2.416 178.519 176.300 -0.328 0.000 1.134 179 R CA 2.202 58.140 56.100 -0.269 0.000 0.952 179 R CB -0.145 29.815 30.300 -0.567 0.000 0.850 179 R HN 0.490 nan 8.270 nan 0.000 0.433 180 Q N 0.049 119.735 119.800 -0.190 0.000 2.079 180 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 180 Q C 1.788 177.718 176.000 -0.117 0.000 0.974 180 Q CA 1.721 57.420 55.803 -0.174 0.000 0.840 180 Q CB -0.394 28.283 28.738 -0.101 0.000 0.898 180 Q HN 0.258 nan 8.270 nan 0.000 0.430 181 E N 0.569 120.735 120.200 -0.056 0.000 2.051 181 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 181 E C 1.936 178.405 176.600 -0.218 0.000 0.991 181 E CA 1.690 58.074 56.400 -0.028 0.000 0.799 181 E CB -0.244 29.555 29.700 0.166 0.000 0.748 181 E HN 0.481 nan 8.360 nan 0.000 0.449 182 M N -0.471 118.897 119.600 -0.386 0.000 2.080 182 M HA -0.213 4.265 4.480 -0.003 0.000 0.260 182 M C 2.315 178.524 176.300 -0.152 0.000 1.068 182 M CA 1.741 56.765 55.300 -0.460 0.000 1.109 182 M CB -0.408 32.030 32.600 -0.270 0.000 1.342 182 M HN 0.214 nan 8.290 nan 0.000 0.405 183 A N -0.420 122.352 122.820 -0.081 0.000 1.917 183 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 183 A C 2.276 179.833 177.584 -0.046 0.000 1.182 183 A CA 2.329 54.346 52.037 -0.033 0.000 0.633 183 A CB -0.965 17.942 19.000 -0.154 0.000 0.819 183 A HN 0.460 nan 8.150 nan 0.000 0.448 184 S N -0.777 114.880 115.700 -0.071 0.000 2.383 184 S HA -0.145 4.323 4.470 -0.003 0.000 0.229 184 S C 1.878 176.457 174.600 -0.035 0.000 1.030 184 S CA 1.463 59.636 58.200 -0.046 0.000 1.002 184 S CB -0.253 62.925 63.200 -0.035 0.000 0.829 184 S HN 0.630 nan 8.310 nan 0.000 0.467 185 R N -0.054 120.410 120.500 -0.059 0.000 2.317 185 R HA 0.191 4.530 4.340 -0.003 0.000 0.208 185 R C 1.337 177.617 176.300 -0.033 0.000 0.914 185 R CA 0.514 56.587 56.100 -0.045 0.000 1.060 185 R CB 0.118 30.376 30.300 -0.071 0.000 1.015 185 R HN 0.431 nan 8.270 nan 0.000 0.498 186 G N 0.763 109.549 108.800 -0.022 0.000 2.136 186 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.242 186 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.242 186 G C 0.406 175.308 174.900 0.003 0.000 0.989 186 G CA -0.265 44.836 45.100 0.002 0.000 0.682 186 G HN 0.171 nan 8.290 nan 0.000 0.522 187 L N -0.647 120.563 121.223 -0.022 0.000 2.513 187 L HA 0.355 4.693 4.340 -0.003 0.000 0.222 187 L C 2.222 179.106 176.870 0.023 0.000 1.096 187 L CA 0.677 55.490 54.840 -0.044 0.000 0.857 187 L CB -0.832 41.120 42.059 -0.178 0.000 1.026 187 L HN 0.596 nan 8.230 nan 0.000 0.469 188 W N 0.680 121.913 121.300 -0.111 0.000 2.388 188 W HA -0.226 4.433 4.660 -0.003 0.000 0.294 188 W C 1.596 178.114 176.519 -0.002 0.000 1.212 188 W CA 1.525 58.839 57.345 -0.053 0.000 1.271 188 W CB 0.126 29.535 29.460 -0.086 0.000 1.126 188 W HN 0.270 nan 8.180 nan 0.000 0.535 189 D N -0.187 120.199 120.400 -0.023 0.000 2.117 189 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 189 D C 2.496 178.666 176.300 -0.216 0.000 0.987 189 D CA 2.368 56.287 54.000 -0.135 0.000 0.829 189 D CB -0.180 40.615 40.800 -0.009 0.000 0.961 189 D HN -0.004 nan 8.370 nan 0.000 0.460 190 S N -1.373 114.250 115.700 -0.129 0.000 2.387 190 S HA -0.133 4.335 4.470 -0.003 0.000 0.226 190 S C 1.793 176.301 174.600 -0.154 0.000 1.026 190 S CA 0.411 58.545 58.200 -0.110 0.000 0.972 190 S CB -0.546 62.630 63.200 -0.040 0.000 0.814 190 S HN 0.348 nan 8.310 nan 0.000 0.477 191 F N 3.134 122.878 119.950 -0.344 0.000 2.091 191 F HA -0.056 4.469 4.527 -0.003 0.000 0.299 191 F C 2.457 177.892 175.800 -0.608 0.000 1.103 191 F CA 2.060 59.805 58.000 -0.425 0.000 1.228 191 F CB -0.562 38.176 39.000 -0.436 0.000 0.984 191 F HN 0.157 nan 8.300 nan 0.000 0.477 192 R N 0.085 119.999 120.500 -0.978 0.000 2.066 192 R HA -0.196 4.142 4.340 -0.003 0.000 0.232 192 R C 2.289 178.265 176.300 -0.540 0.000 1.131 192 R CA 1.953 57.474 56.100 -0.966 0.000 0.955 192 R CB -0.532 29.159 30.300 -1.016 0.000 0.851 192 R HN 0.384 nan 8.270 nan 0.000 0.432 193 Q N -0.046 119.523 119.800 -0.384 0.000 2.224 193 Q HA -0.086 4.252 4.340 -0.003 0.000 0.203 193 Q C 1.906 177.780 176.000 -0.210 0.000 0.970 193 Q CA 1.822 57.485 55.803 -0.233 0.000 0.865 193 Q CB 0.171 28.813 28.738 -0.159 0.000 0.922 193 Q HN 0.439 nan 8.270 nan 0.000 0.445 194 S N -0.442 115.108 115.700 -0.250 0.000 2.561 194 S HA -0.064 4.404 4.470 -0.003 0.000 0.225 194 S C 0.560 175.039 174.600 -0.200 0.000 0.977 194 S CA -0.119 57.969 58.200 -0.187 0.000 0.926 194 S CB 0.025 63.137 63.200 -0.147 0.000 0.769 194 S HN 0.291 nan 8.310 nan 0.000 0.533 195 E N 1.107 121.144 120.200 -0.272 0.000 2.299 195 E HA 0.158 4.507 4.350 -0.003 0.000 0.272 195 E C 0.732 177.265 176.600 -0.111 0.000 1.043 195 E CA -0.268 56.005 56.400 -0.212 0.000 0.895 195 E CB 0.477 30.023 29.700 -0.258 0.000 1.011 195 E HN 0.432 nan 8.360 nan 0.000 0.432 196 R N 2.745 123.205 120.500 -0.067 0.000 2.221 196 R HA 0.293 4.632 4.340 -0.003 0.000 0.195 196 R C 0.552 176.855 176.300 0.005 0.000 0.956 196 R CA 0.295 56.374 56.100 -0.035 0.000 1.064 196 R CB 0.990 31.264 30.300 -0.043 0.000 1.049 196 R HN 0.625 nan 8.270 nan 0.000 0.534 197 G N 0.000 108.825 108.800 0.042 0.000 5.446 197 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 197 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 197 G CA 0.000 45.175 45.100 0.126 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925