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 3hw6_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSXXXXXXXX XXXXXXXXXX XXXXXXXRFE 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 0.000 176.872 176.870 0.003 0.000 1.165 -2 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 -2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 -1 G N 0.619 109.418 108.800 -0.002 0.000 2.563 -1 G HA2 0.472 4.433 3.960 0.002 0.000 0.283 -1 G HA3 0.472 4.433 3.960 0.002 0.000 0.283 -1 G C -0.366 174.551 174.900 0.028 0.000 1.309 -1 G CA -0.060 45.048 45.100 0.012 0.000 1.022 -1 G HN 0.569 nan 8.290 nan 0.000 0.501 0 S N -0.533 115.200 115.700 0.054 0.000 2.422 0 S HA 0.222 4.693 4.470 0.002 0.000 0.298 0 S C 1.297 175.973 174.600 0.126 0.000 1.118 0 S CA -0.464 57.784 58.200 0.080 0.000 1.083 0 S CB 1.067 64.316 63.200 0.080 0.000 0.971 0 S HN 0.508 nan 8.310 nan 0.000 0.478 1 M N 4.499 124.180 119.600 0.136 0.000 2.175 1 M HA 0.028 4.510 4.480 0.002 0.000 0.264 1 M C 1.904 178.344 176.300 0.233 0.000 1.063 1 M CA 2.026 57.458 55.300 0.219 0.000 1.119 1 M CB -0.506 32.206 32.600 0.187 0.000 1.377 1 M HN 0.907 nan 8.290 nan 0.000 0.415 2 E N -0.426 119.889 120.200 0.193 0.000 2.204 2 E HA -0.231 4.120 4.350 0.002 0.000 0.195 2 E C 1.090 177.773 176.600 0.138 0.000 0.990 2 E CA 1.604 58.125 56.400 0.200 0.000 0.821 2 E CB -0.078 29.759 29.700 0.229 0.000 0.750 2 E HN 0.530 nan 8.360 nan 0.000 0.477 3 D N 0.182 120.663 120.400 0.135 0.000 2.096 3 D HA -0.179 4.463 4.640 0.002 0.000 0.200 3 D C 1.565 177.925 176.300 0.100 0.000 0.980 3 D CA 1.472 55.537 54.000 0.109 0.000 0.860 3 D CB -0.771 40.092 40.800 0.107 0.000 1.005 3 D HN 0.278 nan 8.370 nan 0.000 0.449 4 F N 1.570 121.519 119.950 -0.001 0.000 2.048 4 F HA -0.339 4.194 4.527 0.009 0.000 0.296 4 F C 2.162 177.957 175.800 -0.007 0.000 1.109 4 F CA 1.711 59.700 58.000 -0.019 0.000 1.214 4 F CB -0.810 38.172 39.000 -0.030 0.000 0.963 4 F HN -0.111 nan 8.300 nan 0.000 0.491 5 V N 1.640 121.276 119.914 -0.464 0.000 2.231 5 V HA -0.417 3.704 4.120 0.002 0.000 0.250 5 V C 2.654 178.593 176.094 -0.257 0.000 1.058 5 V CA 2.785 64.803 62.300 -0.471 0.000 1.022 5 V CB -0.783 30.641 31.823 -0.665 0.000 0.640 5 V HN 0.439 nan 8.190 nan 0.000 0.445 6 R N 0.070 120.478 120.500 -0.153 0.000 2.105 6 R HA -0.184 4.158 4.340 0.002 0.000 0.239 6 R C 1.676 177.943 176.300 -0.055 0.000 1.135 6 R CA 1.618 57.692 56.100 -0.044 0.000 0.967 6 R CB -0.324 29.996 30.300 0.033 0.000 0.861 6 R HN 0.677 nan 8.270 nan 0.000 0.442 7 Q N -0.966 118.782 119.800 -0.087 0.000 2.201 7 Q HA 0.212 4.553 4.340 0.002 0.000 0.236 7 Q C 0.359 176.267 176.000 -0.153 0.000 0.857 7 Q CA -0.258 55.497 55.803 -0.080 0.000 1.025 7 Q CB 0.887 29.607 28.738 -0.030 0.000 1.124 7 Q HN 0.156 nan 8.270 nan 0.000 0.473 8 C N -0.743 118.394 119.300 -0.271 0.000 4.150 8 C HA 0.359 4.820 4.460 0.002 0.000 0.330 8 C C -0.460 174.166 174.990 -0.606 0.000 1.905 8 C CA -0.377 58.379 59.018 -0.437 0.000 1.724 8 C CB 0.046 27.413 27.740 -0.621 0.000 3.096 8 C HN 0.455 nan 8.230 nan 0.000 0.601 9 F N 0.922 120.685 119.950 -0.311 0.000 2.613 9 F HA 0.388 4.916 4.527 0.001 0.000 0.342 9 F C 0.398 176.098 175.800 -0.166 0.000 1.066 9 F CA -0.707 57.154 58.000 -0.233 0.000 1.002 9 F CB 0.504 39.349 39.000 -0.257 0.000 1.319 9 F HN -0.129 nan 8.300 nan 0.000 0.495 10 N N 1.616 120.367 118.700 0.085 0.000 2.483 10 N HA 0.105 4.847 4.740 0.002 0.000 0.264 10 N C -1.928 173.575 175.510 -0.011 0.000 1.197 10 N CA -0.952 52.094 53.050 -0.007 0.000 0.927 10 N CB 0.963 39.411 38.487 -0.065 0.000 1.065 10 N HN 0.116 nan 8.380 nan 0.000 0.461 11 P HA -0.352 nan 4.420 nan 0.000 0.216 11 P C 1.531 178.820 177.300 -0.019 0.000 1.167 11 P CA 1.555 64.650 63.100 -0.009 0.000 0.933 11 P CB -0.006 31.687 31.700 -0.012 0.000 0.793 12 M N -1.486 118.086 119.600 -0.046 0.000 2.270 12 M HA -0.289 4.193 4.480 0.002 0.000 0.254 12 M C 2.038 178.282 176.300 -0.095 0.000 1.072 12 M CA 2.226 57.480 55.300 -0.077 0.000 1.077 12 M CB -0.796 31.723 32.600 -0.136 0.000 1.288 12 M HN -0.137 nan 8.290 nan 0.000 0.424 13 I N -0.926 119.566 120.570 -0.130 0.000 2.286 13 I HA -0.258 3.913 4.170 0.002 0.000 0.245 13 I C 2.177 178.251 176.117 -0.071 0.000 1.104 13 I CA 0.903 62.114 61.300 -0.149 0.000 1.397 13 I CB -0.225 37.681 38.000 -0.157 0.000 1.072 13 I HN 0.187 nan 8.210 nan 0.000 0.417 14 V N 0.426 120.321 119.914 -0.030 0.000 2.287 14 V HA -0.320 3.801 4.120 0.002 0.000 0.248 14 V C 2.357 178.534 176.094 0.139 0.000 1.053 14 V CA 2.061 64.402 62.300 0.067 0.000 1.027 14 V CB -0.585 31.288 31.823 0.084 0.000 0.646 14 V HN 0.459 nan 8.190 nan 0.000 0.447 15 E N -0.627 119.612 120.200 0.065 0.000 2.299 15 E HA -0.015 4.336 4.350 0.002 0.000 0.193 15 E C 2.186 178.808 176.600 0.036 0.000 0.998 15 E CA 0.235 56.664 56.400 0.048 0.000 0.851 15 E CB 0.116 29.833 29.700 0.028 0.000 0.795 15 E HN 0.545 nan 8.360 nan 0.000 0.492 16 L N 0.054 121.300 121.223 0.039 0.000 2.093 16 L HA -0.107 4.234 4.340 0.002 0.000 0.208 16 L C 2.459 179.374 176.870 0.075 0.000 1.085 16 L CA 1.159 56.035 54.840 0.060 0.000 0.755 16 L CB -0.309 41.800 42.059 0.084 0.000 0.904 16 L HN 0.131 nan 8.230 nan 0.000 0.435 17 A N -0.842 122.034 122.820 0.093 0.000 1.984 17 A HA -0.136 4.186 4.320 0.002 0.000 0.214 17 A C 2.171 179.792 177.584 0.062 0.000 1.173 17 A CA 0.701 52.813 52.037 0.125 0.000 0.673 17 A CB -0.223 18.884 19.000 0.179 0.000 0.830 17 A HN 0.346 nan 8.150 nan 0.000 0.453 18 E N 0.181 120.397 120.200 0.027 0.000 2.038 18 E HA -0.229 4.122 4.350 0.002 0.000 0.195 18 E C 1.589 178.129 176.600 -0.100 0.000 1.000 18 E CA 1.379 57.682 56.400 -0.162 0.000 0.803 18 E CB 0.017 29.663 29.700 -0.091 0.000 0.750 18 E HN 0.285 nan 8.360 nan 0.000 0.448 19 K N -0.003 120.376 120.400 -0.035 0.000 2.155 19 K HA -0.035 4.287 4.320 0.002 0.000 0.203 19 K C 1.873 178.451 176.600 -0.036 0.000 1.052 19 K CA 0.963 57.228 56.287 -0.035 0.000 0.948 19 K CB -0.456 32.035 32.500 -0.014 0.000 0.728 19 K HN 0.144 nan 8.250 nan 0.000 0.448 20 A N 0.882 123.706 122.820 0.007 0.000 2.019 20 A HA -0.084 4.238 4.320 0.002 0.000 0.219 20 A C 2.169 179.788 177.584 0.059 0.000 1.164 20 A CA 1.340 53.403 52.037 0.042 0.000 0.644 20 A CB -0.332 18.738 19.000 0.116 0.000 0.805 20 A HN 0.201 nan 8.150 nan 0.000 0.449 21 M N -1.207 118.409 119.600 0.025 0.000 2.299 21 M HA -0.020 4.461 4.480 0.002 0.000 0.264 21 M C 2.003 178.304 176.300 0.002 0.000 1.095 21 M CA 1.004 56.335 55.300 0.052 0.000 1.165 21 M CB -0.187 32.376 32.600 -0.061 0.000 1.349 21 M HN 0.279 nan 8.290 nan 0.000 0.446 22 K N 0.523 120.882 120.400 -0.069 0.000 2.113 22 K HA -0.250 4.072 4.320 0.002 0.000 0.208 22 K C 1.715 178.251 176.600 -0.106 0.000 1.047 22 K CA 1.611 57.851 56.287 -0.078 0.000 0.928 22 K CB -0.414 32.037 32.500 -0.082 0.000 0.716 22 K HN 0.437 nan 8.250 nan 0.000 0.446 23 E N 0.392 120.476 120.200 -0.193 0.000 2.267 23 E HA -0.199 4.153 4.350 0.002 0.000 0.197 23 E C 0.679 176.970 176.600 -0.515 0.000 0.998 23 E CA 1.169 57.351 56.400 -0.363 0.000 0.830 23 E CB 0.053 29.462 29.700 -0.485 0.000 0.751 23 E HN 0.489 nan 8.360 nan 0.000 0.491 24 Y N -0.879 119.418 120.300 -0.006 0.000 2.507 24 Y HA 0.331 4.882 4.550 0.003 0.000 0.254 24 Y C 0.961 176.856 175.900 -0.010 0.000 1.171 24 Y CA -0.070 58.028 58.100 -0.003 0.000 1.238 24 Y CB 1.230 39.691 38.460 0.002 0.000 1.148 24 Y HN 0.086 nan 8.280 nan 0.000 0.525 25 G N 1.783 110.620 108.800 0.062 0.000 2.370 25 G HA2 -0.280 3.681 3.960 0.002 0.000 0.295 25 G HA3 -0.280 3.681 3.960 0.002 0.000 0.295 25 G C -0.490 174.438 174.900 0.046 0.000 1.045 25 G CA -0.040 45.080 45.100 0.033 0.000 1.199 25 G HN 0.467 nan 8.290 nan 0.000 0.513 26 E N 0.107 120.330 120.200 0.039 0.000 2.224 26 E HA 0.302 4.653 4.350 0.002 0.000 0.265 26 E C -0.922 175.663 176.600 -0.025 0.000 0.878 26 E CA -0.916 55.497 56.400 0.023 0.000 0.759 26 E CB 1.590 31.319 29.700 0.050 0.000 1.164 26 E HN 0.211 nan 8.360 nan 0.000 0.414 27 D N 3.483 123.864 120.400 -0.032 0.000 2.264 27 D HA 0.123 4.765 4.640 0.002 0.000 0.250 27 D C -1.798 174.439 176.300 -0.104 0.000 1.113 27 D CA -2.192 51.770 54.000 -0.065 0.000 0.871 27 D CB 1.584 42.364 40.800 -0.033 0.000 1.167 27 D HN 0.121 nan 8.370 nan 0.000 0.447 28 P HA -0.023 nan 4.420 nan 0.000 0.228 28 P C 0.646 177.917 177.300 -0.050 0.000 1.151 28 P CA 0.977 63.831 63.100 -0.409 0.000 0.770 28 P CB 0.442 31.575 31.700 -0.946 0.000 0.786 29 K N -1.311 119.082 120.400 -0.011 0.000 2.242 29 K HA 0.163 4.484 4.320 0.002 0.000 0.200 29 K C 1.795 178.435 176.600 0.067 0.000 1.050 29 K CA 0.566 56.888 56.287 0.058 0.000 0.981 29 K CB 0.003 32.522 32.500 0.031 0.000 0.795 29 K HN 0.124 nan 8.250 nan 0.000 0.477 30 I N 0.642 121.237 120.570 0.041 0.000 2.385 30 I HA -0.072 4.100 4.170 0.002 0.000 0.244 30 I C 0.661 176.817 176.117 0.065 0.000 1.089 30 I CA 0.618 61.945 61.300 0.045 0.000 1.410 30 I CB 0.173 38.187 38.000 0.024 0.000 1.117 30 I HN -0.061 nan 8.210 nan 0.000 0.429 31 E N 2.081 122.319 120.200 0.063 0.000 2.232 31 E HA 0.057 4.409 4.350 0.002 0.000 0.296 31 E C 1.150 177.853 176.600 0.171 0.000 1.372 31 E CA 0.119 56.570 56.400 0.085 0.000 1.527 31 E CB 0.030 29.762 29.700 0.053 0.000 1.424 31 E HN 0.461 nan 8.360 nan 0.000 0.485 32 T N -2.178 112.495 114.554 0.199 0.000 3.014 32 T HA -0.034 4.318 4.350 0.002 0.000 0.263 32 T C 1.418 176.300 174.700 0.303 0.000 1.078 32 T CA 0.342 62.624 62.100 0.304 0.000 1.135 32 T CB 0.224 69.238 68.868 0.245 0.000 0.895 32 T HN -0.001 nan 8.240 nan 0.000 0.480 33 N N 1.739 120.582 118.700 0.238 0.000 2.135 33 N HA 0.019 4.761 4.740 0.002 0.000 0.186 33 N C 1.744 177.435 175.510 0.302 0.000 1.027 33 N CA 1.205 54.436 53.050 0.302 0.000 0.849 33 N CB -0.315 38.256 38.487 0.140 0.000 1.002 33 N HN 0.531 nan 8.380 nan 0.000 0.425 34 K N 0.227 120.735 120.400 0.181 0.000 2.147 34 K HA -0.055 4.267 4.320 0.002 0.000 0.205 34 K C 2.010 178.773 176.600 0.271 0.000 1.049 34 K CA 0.640 57.023 56.287 0.159 0.000 0.936 34 K CB -0.247 32.305 32.500 0.087 0.000 0.722 34 K HN 0.164 nan 8.250 nan 0.000 0.446 35 F N 0.754 120.767 119.950 0.104 0.000 2.043 35 F HA -0.317 4.213 4.527 0.005 0.000 0.297 35 F C 2.120 177.956 175.800 0.060 0.000 1.121 35 F CA 1.212 59.255 58.000 0.072 0.000 1.199 35 F CB -0.261 38.779 39.000 0.066 0.000 0.968 35 F HN 0.176 nan 8.300 nan 0.000 0.478 36 A N 0.670 123.545 122.820 0.091 0.000 1.873 36 A HA -0.255 4.067 4.320 0.002 0.000 0.218 36 A C 2.327 180.023 177.584 0.187 0.000 1.193 36 A CA 2.181 54.227 52.037 0.015 0.000 0.629 36 A CB -1.630 17.511 19.000 0.234 0.000 0.826 36 A HN 0.595 nan 8.150 nan 0.000 0.447 37 A N -0.265 122.848 122.820 0.489 0.000 1.892 37 A HA -0.189 4.132 4.320 0.002 0.000 0.218 37 A C 2.158 179.899 177.584 0.261 0.000 1.188 37 A CA 1.821 54.135 52.037 0.462 0.000 0.631 37 A CB -0.716 18.438 19.000 0.256 0.000 0.822 37 A HN 0.534 nan 8.150 nan 0.000 0.447 38 I N -0.671 120.011 120.570 0.187 0.000 2.099 38 I HA -0.366 3.805 4.170 0.002 0.000 0.239 38 I C 2.636 178.810 176.117 0.094 0.000 1.066 38 I CA 1.559 62.955 61.300 0.159 0.000 1.324 38 I CB -0.513 37.589 38.000 0.170 0.000 1.037 38 I HN 0.429 nan 8.210 nan 0.000 0.401 39 C N 0.248 119.470 119.300 -0.130 0.000 2.385 39 C HA -0.223 4.238 4.460 0.002 0.000 0.275 39 C C 2.992 177.728 174.990 -0.424 0.000 1.207 39 C CA 1.796 60.486 59.018 -0.546 0.000 1.760 39 C CB -1.361 25.473 27.740 -1.509 0.000 2.051 39 C HN 0.559 nan 8.230 nan 0.000 0.467 40 T N -0.744 113.716 114.554 -0.157 0.000 2.643 40 T HA -0.224 4.128 4.350 0.002 0.000 0.264 40 T C 1.796 176.619 174.700 0.206 0.000 1.045 40 T CA 1.715 63.986 62.100 0.286 0.000 1.155 40 T CB -0.730 68.425 68.868 0.479 0.000 0.863 40 T HN 0.684 nan 8.240 nan 0.000 0.420 41 H N 0.810 119.962 119.070 0.137 0.000 2.394 41 H HA -0.107 4.450 4.556 0.001 0.000 0.297 41 H C 2.262 177.661 175.328 0.119 0.000 1.113 41 H CA 1.337 57.454 56.048 0.115 0.000 1.277 41 H CB -0.380 29.454 29.762 0.120 0.000 1.370 41 H HN 0.181 nan 8.280 nan 0.000 0.506 42 L N 1.456 122.772 121.223 0.154 0.000 2.023 42 L HA -0.090 4.251 4.340 0.002 0.000 0.205 42 L C 2.759 179.835 176.870 0.344 0.000 1.073 42 L CA 2.056 57.043 54.840 0.245 0.000 0.745 42 L CB -0.951 41.291 42.059 0.305 0.000 0.900 42 L HN 0.320 nan 8.230 nan 0.000 0.435 43 E N -0.976 119.351 120.200 0.212 0.000 2.097 43 E HA -0.217 4.135 4.350 0.002 0.000 0.196 43 E C 2.056 178.748 176.600 0.154 0.000 1.000 43 E CA 1.855 58.370 56.400 0.192 0.000 0.804 43 E CB 0.027 29.856 29.700 0.215 0.000 0.740 43 E HN 0.365 nan 8.360 nan 0.000 0.454 44 V N 0.465 120.390 119.914 0.018 0.000 2.295 44 V HA -0.343 3.779 4.120 0.002 0.000 0.246 44 V C 2.590 178.618 176.094 -0.110 0.000 1.049 44 V CA 1.713 63.933 62.300 -0.132 0.000 1.024 44 V CB -0.666 30.999 31.823 -0.263 0.000 0.648 44 V HN 0.526 nan 8.190 nan 0.000 0.447 45 C N -0.335 118.863 119.300 -0.171 0.000 2.403 45 C HA -0.178 4.283 4.460 0.002 0.000 0.277 45 C C 2.431 177.289 174.990 -0.220 0.000 1.248 45 C CA 1.019 59.881 59.018 -0.260 0.000 1.762 45 C CB -1.363 26.130 27.740 -0.412 0.000 2.014 45 C HN 0.576 nan 8.230 nan 0.000 0.486 46 F N -0.144 119.762 119.950 -0.073 0.000 2.802 46 F HA 0.084 4.612 4.527 0.001 0.000 0.300 46 F C 2.204 177.983 175.800 -0.034 0.000 1.168 46 F CA 0.767 58.748 58.000 -0.032 0.000 1.433 46 F CB -0.409 38.583 39.000 -0.015 0.000 1.115 46 F HN 0.220 nan 8.300 nan 0.000 0.582 47 M N -2.649 117.004 119.600 0.089 0.000 2.491 47 M HA 0.002 4.484 4.480 0.002 0.000 0.259 47 M C 1.314 177.590 176.300 -0.040 0.000 1.163 47 M CA 0.397 55.705 55.300 0.013 0.000 1.109 47 M CB -0.095 32.474 32.600 -0.051 0.000 1.353 47 M HN 0.069 nan 8.290 nan 0.000 0.500 48 Y N 1.535 121.716 120.300 -0.200 0.000 2.571 48 Y HA 0.107 4.657 4.550 0.001 0.000 0.294 48 Y C 1.201 176.790 175.900 -0.519 0.000 1.141 48 Y CA 0.209 58.125 58.100 -0.306 0.000 1.308 48 Y CB 0.144 38.416 38.460 -0.313 0.000 1.002 48 Y HN 0.024 nan 8.280 nan 0.000 0.551 76 F N 2.656 122.763 119.950 0.262 0.000 2.404 76 F HA 0.419 4.948 4.527 0.004 0.000 0.354 76 F C 0.078 176.040 175.800 0.271 0.000 1.122 76 F CA -0.729 57.397 58.000 0.211 0.000 1.080 76 F CB 1.807 40.897 39.000 0.151 0.000 1.131 76 F HN 0.035 nan 8.300 nan 0.000 0.471 77 E N 4.082 124.567 120.200 0.475 0.000 2.266 77 E HA 0.356 4.708 4.350 0.002 0.000 0.277 77 E C -0.702 176.034 176.600 0.228 0.000 1.018 77 E CA -0.538 56.083 56.400 0.368 0.000 0.840 77 E CB 0.739 30.670 29.700 0.385 0.000 1.082 77 E HN 0.343 nan 8.360 nan 0.000 0.395 78 I N 4.779 125.423 120.570 0.125 0.000 2.396 78 I HA 0.168 4.340 4.170 0.002 0.000 0.292 78 I C 0.497 176.607 176.117 -0.012 0.000 0.999 78 I CA -0.368 60.926 61.300 -0.009 0.000 1.310 78 I CB 0.690 38.628 38.000 -0.103 0.000 1.404 78 I HN 0.582 nan 8.210 nan 0.000 0.496 79 I N 1.519 122.053 120.570 -0.060 0.000 3.812 79 I HA 0.168 4.340 4.170 0.002 0.000 0.292 79 I C 0.952 177.018 176.117 -0.085 0.000 1.206 79 I CA 0.294 61.549 61.300 -0.075 0.000 1.370 79 I CB -0.555 37.375 38.000 -0.117 0.000 1.328 79 I HN 0.549 nan 8.210 nan 0.000 0.453 80 E N 1.643 121.784 120.200 -0.098 0.000 2.404 80 E HA 0.365 4.716 4.350 0.002 0.000 0.261 80 E C 1.167 177.763 176.600 -0.007 0.000 1.074 80 E CA 1.316 57.695 56.400 -0.036 0.000 0.917 80 E CB 0.544 30.237 29.700 -0.011 0.000 0.965 80 E HN 0.471 nan 8.360 nan 0.000 0.433 81 G N 3.945 112.807 108.800 0.103 0.000 2.420 81 G HA2 -0.289 3.672 3.960 0.002 0.000 0.221 81 G HA3 -0.289 3.672 3.960 0.002 0.000 0.221 81 G C 0.154 175.127 174.900 0.121 0.000 1.117 81 G CA 0.198 45.411 45.100 0.190 0.000 0.657 81 G HN 0.558 nan 8.290 nan 0.000 0.512 82 R N 1.440 121.981 120.500 0.068 0.000 2.641 82 R HA 0.423 4.764 4.340 0.002 0.000 0.269 82 R C -0.376 175.943 176.300 0.033 0.000 1.074 82 R CA -0.305 55.823 56.100 0.047 0.000 1.133 82 R CB 0.224 30.537 30.300 0.022 0.000 1.029 82 R HN 0.302 nan 8.270 nan 0.000 0.488 83 D N 0.656 121.075 120.400 0.031 0.000 2.400 83 D HA -0.013 4.628 4.640 0.002 0.000 0.238 83 D C 1.215 177.533 176.300 0.029 0.000 1.157 83 D CA 0.284 54.298 54.000 0.024 0.000 0.889 83 D CB 0.666 41.480 40.800 0.023 0.000 1.199 83 D HN 0.331 nan 8.370 nan 0.000 0.436 84 R N 0.460 120.986 120.500 0.043 0.000 2.096 84 R HA -0.122 4.219 4.340 0.002 0.000 0.235 84 R C 1.753 178.152 176.300 0.164 0.000 1.127 84 R CA 1.233 57.388 56.100 0.091 0.000 0.968 84 R CB -0.084 30.299 30.300 0.137 0.000 0.861 84 R HN 0.467 nan 8.270 nan 0.000 0.440 85 T N 0.769 115.397 114.554 0.124 0.000 2.684 85 T HA -0.181 4.170 4.350 0.002 0.000 0.267 85 T C 1.703 176.471 174.700 0.112 0.000 1.036 85 T CA 1.281 63.453 62.100 0.120 0.000 1.148 85 T CB -0.063 68.846 68.868 0.068 0.000 0.863 85 T HN 0.100 nan 8.240 nan 0.000 0.436 86 M N 0.653 120.296 119.600 0.072 0.000 2.229 86 M HA 0.124 4.605 4.480 0.002 0.000 0.264 86 M C 2.602 178.925 176.300 0.039 0.000 1.063 86 M CA 0.954 56.287 55.300 0.055 0.000 1.114 86 M CB -1.318 31.308 32.600 0.042 0.000 1.387 86 M HN 0.299 nan 8.290 nan 0.000 0.420 87 A N -1.192 121.628 122.820 -0.001 0.000 1.841 87 A HA -0.187 4.134 4.320 0.002 0.000 0.214 87 A C 2.054 179.559 177.584 -0.131 0.000 1.195 87 A CA 1.197 53.165 52.037 -0.115 0.000 0.611 87 A CB -1.309 17.555 19.000 -0.227 0.000 0.835 87 A HN 0.602 nan 8.150 nan 0.000 0.443 88 W N 0.699 121.989 121.300 -0.017 0.000 2.325 88 W HA -0.221 4.441 4.660 0.003 0.000 0.299 88 W C 2.972 179.477 176.519 -0.024 0.000 1.215 88 W CA 2.139 59.463 57.345 -0.034 0.000 1.244 88 W CB -0.335 29.103 29.460 -0.037 0.000 1.140 88 W HN 0.550 nan 8.180 nan 0.000 0.523 89 T N -2.260 112.429 114.554 0.226 0.000 2.708 89 T HA -0.207 4.144 4.350 0.002 0.000 0.266 89 T C 1.730 176.493 174.700 0.106 0.000 1.037 89 T CA 1.800 63.985 62.100 0.141 0.000 1.146 89 T CB -0.989 67.936 68.868 0.096 0.000 0.865 89 T HN -0.036 nan 8.240 nan 0.000 0.435 90 V N 1.496 121.454 119.914 0.073 0.000 2.255 90 V HA -0.174 3.948 4.120 0.002 0.000 0.247 90 V C 2.995 179.123 176.094 0.056 0.000 1.051 90 V CA 1.901 64.235 62.300 0.055 0.000 1.018 90 V CB -0.814 31.030 31.823 0.036 0.000 0.641 90 V HN 0.455 nan 8.190 nan 0.000 0.445 91 V N 0.471 120.396 119.914 0.019 0.000 2.252 91 V HA -0.364 3.758 4.120 0.002 0.000 0.249 91 V C 2.121 178.287 176.094 0.121 0.000 1.056 91 V CA 2.791 65.097 62.300 0.011 0.000 1.022 91 V CB -1.118 30.585 31.823 -0.200 0.000 0.641 91 V HN 0.630 nan 8.190 nan 0.000 0.445 92 N N 0.605 119.400 118.700 0.159 0.000 2.104 92 N HA -0.186 4.556 4.740 0.002 0.000 0.190 92 N C 2.014 177.575 175.510 0.085 0.000 1.024 92 N CA 1.841 54.970 53.050 0.132 0.000 0.853 92 N CB -0.319 38.243 38.487 0.125 0.000 1.008 92 N HN 0.638 nan 8.380 nan 0.000 0.424 93 S N 0.818 116.561 115.700 0.072 0.000 2.370 93 S HA -0.139 4.332 4.470 0.002 0.000 0.226 93 S C 1.952 176.573 174.600 0.036 0.000 1.033 93 S CA 0.901 59.132 58.200 0.052 0.000 1.011 93 S CB -0.791 62.441 63.200 0.053 0.000 0.852 93 S HN 0.270 nan 8.310 nan 0.000 0.457 94 I N 1.262 121.840 120.570 0.013 0.000 2.099 94 I HA -0.218 3.953 4.170 0.002 0.000 0.239 94 I C 2.741 178.822 176.117 -0.060 0.000 1.066 94 I CA 1.214 62.458 61.300 -0.094 0.000 1.324 94 I CB -0.837 36.965 38.000 -0.330 0.000 1.037 94 I HN 0.393 nan 8.210 nan 0.000 0.401 95 C N 1.656 120.986 119.300 0.049 0.000 2.410 95 C HA -0.158 4.304 4.460 0.002 0.000 0.281 95 C C 2.629 177.656 174.990 0.062 0.000 1.318 95 C CA 1.710 60.788 59.018 0.100 0.000 1.776 95 C CB -1.876 25.967 27.740 0.173 0.000 1.942 95 C HN 0.656 nan 8.230 nan 0.000 0.508 96 N N -1.317 117.412 118.700 0.049 0.000 2.333 96 N HA -0.092 4.649 4.740 0.002 0.000 0.178 96 N C 1.346 176.874 175.510 0.030 0.000 1.018 96 N CA 1.523 54.596 53.050 0.039 0.000 0.882 96 N CB -0.388 38.120 38.487 0.036 0.000 0.984 96 N HN 0.329 nan 8.380 nan 0.000 0.434 97 T N 0.321 114.891 114.554 0.026 0.000 2.852 97 T HA -0.048 4.304 4.350 0.002 0.000 0.256 97 T C 1.134 175.852 174.700 0.030 0.000 1.038 97 T CA 1.322 63.440 62.100 0.029 0.000 1.141 97 T CB -0.272 68.618 68.868 0.037 0.000 0.869 97 T HN 0.553 nan 8.240 nan 0.000 0.439 98 T N -0.289 114.277 114.554 0.019 0.000 2.849 98 T HA 0.489 4.840 4.350 0.002 0.000 0.284 98 T C 1.163 175.880 174.700 0.028 0.000 1.004 98 T CA -0.356 61.760 62.100 0.026 0.000 1.021 98 T CB 1.392 70.267 68.868 0.012 0.000 1.013 98 T HN 0.147 nan 8.240 nan 0.000 0.527 99 G N 0.897 109.718 108.800 0.035 0.000 3.440 99 G HA2 0.415 4.377 3.960 0.002 0.000 0.263 99 G HA3 0.415 4.377 3.960 0.002 0.000 0.263 99 G C 0.137 175.070 174.900 0.054 0.000 1.236 99 G CA -0.496 44.629 45.100 0.040 0.000 0.927 99 G HN 0.706 nan 8.290 nan 0.000 0.530 100 V N 0.567 120.520 119.914 0.064 0.000 2.715 100 V HA 0.086 4.208 4.120 0.002 0.000 0.299 100 V C 0.857 177.041 176.094 0.151 0.000 1.054 100 V CA -0.691 61.668 62.300 0.099 0.000 1.077 100 V CB 1.615 33.482 31.823 0.074 0.000 0.972 100 V HN 0.469 nan 8.190 nan 0.000 0.484 101 E N 3.572 123.867 120.200 0.158 0.000 2.413 101 E HA 0.026 4.378 4.350 0.002 0.000 0.263 101 E C 0.090 176.823 176.600 0.222 0.000 1.015 101 E CA -0.259 56.235 56.400 0.157 0.000 0.916 101 E CB 0.498 30.274 29.700 0.127 0.000 0.947 101 E HN 0.527 nan 8.360 nan 0.000 0.440 102 K N 4.796 125.291 120.400 0.158 0.000 2.322 102 K HA 0.208 4.530 4.320 0.002 0.000 0.283 102 K C -2.265 174.412 176.600 0.129 0.000 1.042 102 K CA -1.594 54.783 56.287 0.151 0.000 0.958 102 K CB 0.665 33.225 32.500 0.101 0.000 0.984 102 K HN 0.299 nan 8.250 nan 0.000 0.473 103 P HA 0.199 nan 4.420 nan 0.000 0.281 103 P C -0.371 177.054 177.300 0.208 0.000 1.249 103 P CA -0.453 62.700 63.100 0.088 0.000 0.810 103 P CB 1.007 32.640 31.700 -0.111 0.000 1.008 104 K N 0.592 121.106 120.400 0.190 0.000 2.155 104 K HA -0.024 4.297 4.320 0.002 0.000 0.203 104 K C 1.265 177.944 176.600 0.131 0.000 1.052 104 K CA 1.509 57.856 56.287 0.100 0.000 0.948 104 K CB -0.239 32.286 32.500 0.042 0.000 0.728 104 K HN 0.381 nan 8.250 nan 0.000 0.448 105 F N -0.234 119.822 119.950 0.177 0.000 2.394 105 F HA 0.302 4.832 4.527 0.004 0.000 0.269 105 F C 0.541 176.385 175.800 0.073 0.000 1.012 105 F CA 0.170 58.259 58.000 0.148 0.000 1.138 105 F CB 0.699 39.714 39.000 0.025 0.000 1.140 105 F HN -0.221 nan 8.300 nan 0.000 0.623 106 L N 0.663 121.911 121.223 0.040 0.000 5.396 106 L HA 0.069 4.411 4.340 0.002 0.000 0.241 106 L C -2.706 174.051 176.870 -0.188 0.000 1.175 106 L CA -0.929 53.713 54.840 -0.329 0.000 1.003 106 L CB 0.825 42.653 42.059 -0.386 0.000 1.664 106 L HN -0.011 nan 8.230 nan 0.000 0.436 107 P HA 0.235 nan 4.420 nan 0.000 0.286 107 P C -0.421 176.829 177.300 -0.084 0.000 1.293 107 P CA -0.029 63.006 63.100 -0.110 0.000 0.770 107 P CB 1.317 32.987 31.700 -0.049 0.000 1.206 108 D N -1.401 118.982 120.400 -0.027 0.000 2.394 108 D HA 0.203 4.844 4.640 0.002 0.000 0.226 108 D C 0.665 176.940 176.300 -0.042 0.000 0.990 108 D CA 0.916 54.889 54.000 -0.044 0.000 0.902 108 D CB 0.305 41.076 40.800 -0.049 0.000 1.038 108 D HN 0.195 nan 8.370 nan 0.000 0.499 109 L N -1.009 120.232 121.223 0.030 0.000 2.341 109 L HA 0.414 4.756 4.340 0.002 0.000 0.254 109 L C -1.279 175.785 176.870 0.324 0.000 1.040 109 L CA -1.141 53.773 54.840 0.123 0.000 0.837 109 L CB 2.404 44.486 42.059 0.039 0.000 1.425 109 L HN -0.158 nan 8.230 nan 0.000 0.414 110 Y N -0.095 120.305 120.300 0.166 0.000 2.536 110 Y HA 0.557 5.108 4.550 0.002 0.000 0.347 110 Y C -1.351 174.497 175.900 -0.087 0.000 1.000 110 Y CA -0.782 57.295 58.100 -0.038 0.000 1.051 110 Y CB 1.957 40.261 38.460 -0.261 0.000 1.259 110 Y HN 0.484 nan 8.280 nan 0.000 0.468 111 D N 3.212 123.010 120.400 -1.003 0.000 2.505 111 D HA 0.175 4.816 4.640 0.002 0.000 0.250 111 D C -0.437 175.216 176.300 -1.079 0.000 1.164 111 D CA -0.213 53.288 54.000 -0.833 0.000 0.870 111 D CB 0.585 41.087 40.800 -0.497 0.000 1.160 111 D HN 0.580 nan 8.370 nan 0.000 0.549 112 Y N 2.467 122.444 120.300 -0.538 0.000 2.314 112 Y HA -0.029 4.522 4.550 0.002 0.000 0.293 112 Y C 2.448 178.183 175.900 -0.274 0.000 1.129 112 Y CA 0.825 58.753 58.100 -0.287 0.000 1.201 112 Y CB 0.112 38.528 38.460 -0.073 0.000 0.999 112 Y HN 0.363 nan 8.280 nan 0.000 0.541 113 K N 0.488 120.774 120.400 -0.189 0.000 2.057 113 K HA -0.167 4.154 4.320 0.002 0.000 0.207 113 K C 1.025 177.517 176.600 -0.181 0.000 1.049 113 K CA 1.625 57.815 56.287 -0.162 0.000 0.931 113 K CB 0.041 32.433 32.500 -0.179 0.000 0.714 113 K HN 0.242 nan 8.250 nan 0.000 0.440 114 E N 0.667 120.707 120.200 -0.266 0.000 2.463 114 E HA 0.026 4.377 4.350 0.002 0.000 0.193 114 E C -0.387 176.047 176.600 -0.277 0.000 1.041 114 E CA -0.130 56.129 56.400 -0.235 0.000 0.879 114 E CB 0.133 29.690 29.700 -0.239 0.000 0.997 114 E HN 0.299 nan 8.360 nan 0.000 0.478 115 N N 2.067 120.549 118.700 -0.364 0.000 2.708 115 N HA -0.224 4.517 4.740 0.002 0.000 0.251 115 N C -0.416 174.846 175.510 -0.414 0.000 1.017 115 N CA 0.968 53.799 53.050 -0.365 0.000 0.742 115 N CB -0.711 37.724 38.487 -0.088 0.000 0.943 115 N HN 0.418 nan 8.380 nan 0.000 0.539 116 R N -1.259 118.824 120.500 -0.695 0.000 2.771 116 R HA 0.586 4.927 4.340 0.002 0.000 0.274 116 R C -0.799 175.194 176.300 -0.511 0.000 0.987 116 R CA -0.796 55.045 56.100 -0.431 0.000 0.908 116 R CB 0.680 30.875 30.300 -0.174 0.000 1.213 116 R HN -0.142 nan 8.270 nan 0.000 0.468 117 F N 1.496 121.503 119.950 0.096 0.000 2.399 117 F HA 0.418 4.946 4.527 0.002 0.000 0.342 117 F C 0.405 176.240 175.800 0.058 0.000 1.106 117 F CA -0.542 57.534 58.000 0.127 0.000 1.196 117 F CB 1.018 40.102 39.000 0.140 0.000 1.163 117 F HN 0.206 nan 8.300 nan 0.000 0.547 118 I N 1.981 122.697 120.570 0.243 0.000 2.436 118 I HA 0.243 4.415 4.170 0.002 0.000 0.289 118 I C -0.695 175.447 176.117 0.041 0.000 1.010 118 I CA -0.877 60.494 61.300 0.119 0.000 1.098 118 I CB 1.887 39.908 38.000 0.035 0.000 1.266 118 I HN 0.419 nan 8.210 nan 0.000 0.434 119 E N 7.668 127.873 120.200 0.007 0.000 2.081 119 E HA 0.393 4.745 4.350 0.002 0.000 0.281 119 E C -0.974 175.609 176.600 -0.028 0.000 0.986 119 E CA -0.363 56.020 56.400 -0.029 0.000 0.796 119 E CB 0.531 30.190 29.700 -0.068 0.000 1.085 119 E HN 0.345 nan 8.360 nan 0.000 0.398 120 I N 3.380 123.957 120.570 0.011 0.000 2.385 120 I HA 0.563 4.734 4.170 0.002 0.000 0.294 120 I C 0.704 176.970 176.117 0.248 0.000 0.988 120 I CA -0.738 60.598 61.300 0.060 0.000 1.265 120 I CB 1.464 39.423 38.000 -0.069 0.000 1.388 120 I HN 0.587 nan 8.210 nan 0.000 0.480 121 G N 4.809 113.784 108.800 0.292 0.000 2.662 121 G HA2 0.598 4.559 3.960 0.002 0.000 0.302 121 G HA3 0.598 4.559 3.960 0.002 0.000 0.302 121 G C -1.424 173.778 174.900 0.503 0.000 1.389 121 G CA -0.307 45.083 45.100 0.484 0.000 0.998 121 G HN 0.334 nan 8.290 nan 0.000 0.502 122 V N 1.367 121.555 119.914 0.457 0.000 2.447 122 V HA 0.645 4.767 4.120 0.002 0.000 0.292 122 V C -0.031 176.100 176.094 0.061 0.000 1.021 122 V CA -0.598 61.850 62.300 0.246 0.000 0.850 122 V CB 1.397 33.327 31.823 0.177 0.000 1.005 122 V HN 0.790 nan 8.190 nan 0.000 0.426 123 T N 4.052 118.603 114.554 -0.006 0.000 2.908 123 T HA 0.523 4.875 4.350 0.002 0.000 0.290 123 T C 0.503 175.284 174.700 0.134 0.000 1.034 123 T CA -0.689 61.302 62.100 -0.182 0.000 1.010 123 T CB 1.282 69.839 68.868 -0.518 0.000 1.068 123 T HN 0.749 nan 8.240 nan 0.000 0.481 124 R N 2.494 123.047 120.500 0.088 0.000 2.586 124 R HA 0.437 4.778 4.340 0.002 0.000 0.306 124 R C 0.816 177.144 176.300 0.046 0.000 1.079 124 R CA -0.401 55.800 56.100 0.168 0.000 1.083 124 R CB 0.421 30.702 30.300 -0.032 0.000 1.306 124 R HN 0.294 nan 8.270 nan 0.000 0.567 125 R N 0.352 120.866 120.500 0.023 0.000 3.412 125 R HA 0.284 4.625 4.340 0.002 0.000 0.216 125 R C -0.604 175.752 176.300 0.094 0.000 1.677 125 R CA -1.089 55.031 56.100 0.033 0.000 0.931 125 R CB 0.198 30.493 30.300 -0.009 0.000 2.019 125 R HN -0.046 nan 8.270 nan 0.000 0.537 126 E N 1.333 121.595 120.200 0.105 0.000 2.344 126 E HA -0.018 4.333 4.350 0.002 0.000 0.270 126 E C 1.161 177.873 176.600 0.187 0.000 1.021 126 E CA -0.140 56.346 56.400 0.144 0.000 0.887 126 E CB 1.319 31.103 29.700 0.139 0.000 0.997 126 E HN 0.474 nan 8.360 nan 0.000 0.429 127 V N 2.392 122.423 119.914 0.196 0.000 2.295 127 V HA -0.294 3.827 4.120 0.002 0.000 0.246 127 V C 1.584 177.790 176.094 0.187 0.000 1.049 127 V CA 1.798 64.209 62.300 0.186 0.000 1.024 127 V CB -0.901 30.996 31.823 0.123 0.000 0.648 127 V HN 0.781 nan 8.190 nan 0.000 0.447 128 H N 1.231 120.372 119.070 0.118 0.000 2.387 128 H HA -0.072 4.484 4.556 0.000 0.000 0.299 128 H C 2.533 177.953 175.328 0.154 0.000 1.099 128 H CA 2.514 58.635 56.048 0.122 0.000 1.315 128 H CB -0.637 29.172 29.762 0.078 0.000 1.380 128 H HN 0.541 nan 8.280 nan 0.000 0.513 129 T N -0.316 114.390 114.554 0.254 0.000 2.674 129 T HA -0.215 4.137 4.350 0.002 0.000 0.265 129 T C 1.680 176.497 174.700 0.194 0.000 1.039 129 T CA 1.473 63.685 62.100 0.186 0.000 1.150 129 T CB -0.641 68.317 68.868 0.151 0.000 0.864 129 T HN 0.324 nan 8.240 nan 0.000 0.427 130 Y N 0.761 121.110 120.300 0.083 0.000 2.181 130 Y HA -0.137 4.417 4.550 0.007 0.000 0.288 130 Y C 2.279 178.211 175.900 0.053 0.000 1.146 130 Y CA 0.488 58.620 58.100 0.054 0.000 1.164 130 Y CB -0.751 37.748 38.460 0.065 0.000 0.982 130 Y HN 0.253 nan 8.280 nan 0.000 0.515 131 Y N 0.198 120.465 120.300 -0.054 0.000 2.030 131 Y HA -0.322 4.230 4.550 0.002 0.000 0.274 131 Y C 2.346 178.140 175.900 -0.177 0.000 1.153 131 Y CA 2.232 60.230 58.100 -0.170 0.000 1.115 131 Y CB -0.867 37.488 38.460 -0.176 0.000 0.969 131 Y HN 0.080 nan 8.280 nan 0.000 0.488 132 L N 0.107 121.270 121.223 -0.101 0.000 2.129 132 L HA -0.266 4.075 4.340 0.002 0.000 0.212 132 L C 2.359 179.102 176.870 -0.212 0.000 1.087 132 L CA 1.893 56.625 54.840 -0.181 0.000 0.757 132 L CB -0.726 41.328 42.059 -0.008 0.000 0.896 132 L HN 0.433 nan 8.230 nan 0.000 0.434 133 E N -0.030 120.067 120.200 -0.173 0.000 2.077 133 E HA -0.265 4.086 4.350 0.002 0.000 0.193 133 E C 2.094 178.503 176.600 -0.319 0.000 0.989 133 E CA 1.210 57.492 56.400 -0.197 0.000 0.800 133 E CB 0.061 29.682 29.700 -0.131 0.000 0.746 133 E HN 0.229 nan 8.360 nan 0.000 0.452 134 K N 1.108 121.240 120.400 -0.446 0.000 1.973 134 K HA -0.078 4.244 4.320 0.002 0.000 0.210 134 K C 1.965 178.304 176.600 -0.436 0.000 1.045 134 K CA 1.472 57.469 56.287 -0.482 0.000 0.937 134 K CB -0.603 31.574 32.500 -0.537 0.000 0.721 134 K HN 0.072 nan 8.250 nan 0.000 0.438 135 A N 0.779 123.281 122.820 -0.531 0.000 1.940 135 A HA -0.295 4.026 4.320 0.002 0.000 0.221 135 A C 1.906 179.314 177.584 -0.293 0.000 1.190 135 A CA 2.493 54.258 52.037 -0.453 0.000 0.647 135 A CB -1.097 17.537 19.000 -0.609 0.000 0.821 135 A HN 0.621 nan 8.150 nan 0.000 0.457 136 N N -1.245 117.299 118.700 -0.259 0.000 2.354 136 N HA -0.075 4.666 4.740 0.002 0.000 0.179 136 N C 1.785 177.189 175.510 -0.177 0.000 1.021 136 N CA 1.000 53.944 53.050 -0.176 0.000 0.887 136 N CB -0.086 38.319 38.487 -0.137 0.000 0.974 136 N HN 0.628 nan 8.380 nan 0.000 0.437 137 K N 1.749 121.994 120.400 -0.259 0.000 1.978 137 K HA -0.136 4.185 4.320 0.002 0.000 0.214 137 K C 1.849 178.223 176.600 -0.377 0.000 1.049 137 K CA 1.505 57.573 56.287 -0.366 0.000 0.939 137 K CB -0.153 32.041 32.500 -0.510 0.000 0.721 137 K HN 0.256 nan 8.250 nan 0.000 0.441 138 I N -1.810 118.546 120.570 -0.358 0.000 3.428 138 I HA 0.045 4.216 4.170 0.002 0.000 0.286 138 I C -0.102 176.007 176.117 -0.013 0.000 1.287 138 I CA 0.328 61.498 61.300 -0.217 0.000 1.396 138 I CB -0.219 37.664 38.000 -0.195 0.000 1.062 138 I HN 0.141 nan 8.210 nan 0.000 0.471 139 K N 2.260 122.633 120.400 -0.046 0.000 3.071 139 K HA -0.162 4.159 4.320 0.002 0.000 0.262 139 K C 0.166 176.777 176.600 0.019 0.000 0.977 139 K CA 0.575 56.862 56.287 -0.001 0.000 0.721 139 K CB -1.590 30.936 32.500 0.042 0.000 1.293 139 K HN 0.793 nan 8.250 nan 0.000 0.475 140 S N -0.127 115.568 115.700 -0.008 0.000 2.563 140 S HA 0.058 4.530 4.470 0.002 0.000 0.284 140 S C 0.932 175.543 174.600 0.018 0.000 1.331 140 S CA -0.044 58.164 58.200 0.014 0.000 1.047 140 S CB 1.144 64.331 63.200 -0.021 0.000 0.859 140 S HN 0.368 nan 8.310 nan 0.000 0.514 141 E N 1.648 121.875 120.200 0.046 0.000 2.354 141 E HA 0.193 4.544 4.350 0.002 0.000 0.203 141 E C 1.131 177.765 176.600 0.058 0.000 0.841 141 E CA -0.169 56.256 56.400 0.043 0.000 1.046 141 E CB 0.042 29.772 29.700 0.049 0.000 1.040 141 E HN 0.562 nan 8.360 nan 0.000 0.504 142 K N 0.345 120.796 120.400 0.085 0.000 2.425 142 K HA 0.202 4.524 4.320 0.002 0.000 0.201 142 K C -0.313 176.367 176.600 0.132 0.000 1.128 142 K CA 0.225 56.572 56.287 0.101 0.000 1.000 142 K CB 1.201 33.767 32.500 0.110 0.000 0.961 142 K HN -0.063 nan 8.250 nan 0.000 0.555 143 T N 1.121 115.760 114.554 0.141 0.000 2.834 143 T HA 0.026 4.377 4.350 0.002 0.000 0.298 143 T C -0.417 174.353 174.700 0.117 0.000 0.966 143 T CA -0.009 62.186 62.100 0.160 0.000 1.141 143 T CB 0.386 69.331 68.868 0.129 0.000 0.905 143 T HN 0.130 nan 8.240 nan 0.000 0.535 144 H N 2.431 121.521 119.070 0.034 0.000 2.481 144 H HA 0.538 5.096 4.556 0.002 0.000 0.339 144 H C -0.393 174.934 175.328 -0.002 0.000 1.131 144 H CA -0.907 55.145 56.048 0.006 0.000 1.301 144 H CB 0.506 30.266 29.762 -0.005 0.000 1.476 144 H HN 0.522 nan 8.280 nan 0.000 0.529 145 I N 4.691 125.016 120.570 -0.408 0.000 2.420 145 I HA 0.150 4.322 4.170 0.002 0.000 0.282 145 I C -0.623 175.400 176.117 -0.156 0.000 1.019 145 I CA -0.392 60.799 61.300 -0.183 0.000 1.130 145 I CB 1.087 39.021 38.000 -0.111 0.000 1.262 145 I HN 0.589 nan 8.210 nan 0.000 0.454 146 H N 7.064 126.015 119.070 -0.198 0.000 2.581 146 H HA 0.490 5.047 4.556 0.002 0.000 0.308 146 H C -0.852 174.316 175.328 -0.268 0.000 1.040 146 H CA -0.876 55.011 56.048 -0.267 0.000 1.231 146 H CB 1.111 30.768 29.762 -0.175 0.000 1.396 146 H HN 0.392 nan 8.280 nan 0.000 0.467 147 I N 6.510 127.042 120.570 -0.064 0.000 2.354 147 I HA 0.191 4.362 4.170 0.002 0.000 0.292 147 I C -0.636 175.302 176.117 -0.299 0.000 0.989 147 I CA -0.398 60.871 61.300 -0.051 0.000 1.188 147 I CB 0.596 38.670 38.000 0.124 0.000 1.342 147 I HN 0.439 nan 8.210 nan 0.000 0.457 148 F N 3.138 123.093 119.950 0.007 0.000 2.575 148 F HA 0.672 5.198 4.527 -0.002 0.000 0.330 148 F C 0.715 176.494 175.800 -0.034 0.000 1.056 148 F CA -0.724 57.251 58.000 -0.043 0.000 0.964 148 F CB 1.669 40.576 39.000 -0.155 0.000 1.258 148 F HN 0.510 nan 8.300 nan 0.000 0.484 149 S N -0.458 115.331 115.700 0.147 0.000 2.810 149 S HA 0.645 5.116 4.470 0.002 0.000 0.315 149 S C -0.880 173.676 174.600 -0.074 0.000 1.138 149 S CA -0.717 57.539 58.200 0.094 0.000 0.889 149 S CB 0.880 64.192 63.200 0.187 0.000 1.236 149 S HN 0.322 nan 8.310 nan 0.000 0.548 150 F N 1.917 121.928 119.950 0.102 0.000 2.833 150 F HA 0.328 4.855 4.527 0.000 0.000 0.327 150 F C 1.596 177.452 175.800 0.093 0.000 1.184 150 F CA -0.069 57.936 58.000 0.008 0.000 1.328 150 F CB -0.222 38.897 39.000 0.199 0.000 1.440 150 F HN 0.870 nan 8.300 nan 0.000 0.569 151 T N -5.101 109.572 114.554 0.198 0.000 3.191 151 T HA 0.418 4.769 4.350 0.002 0.000 0.285 151 T C 1.507 176.462 174.700 0.426 0.000 0.887 151 T CA 0.294 62.621 62.100 0.377 0.000 0.881 151 T CB 0.402 69.436 68.868 0.278 0.000 1.217 151 T HN 0.449 nan 8.240 nan 0.000 0.591 152 G N 2.051 110.988 108.800 0.228 0.000 2.579 152 G HA2 -0.287 3.675 3.960 0.002 0.000 0.222 152 G HA3 -0.287 3.675 3.960 0.002 0.000 0.222 152 G C -0.039 174.962 174.900 0.168 0.000 1.201 152 G CA 0.070 45.305 45.100 0.225 0.000 0.710 152 G HN 0.695 nan 8.290 nan 0.000 0.516 153 E N 2.729 123.032 120.200 0.172 0.000 3.056 153 E HA 0.173 4.525 4.350 0.002 0.000 0.264 153 E C 0.744 177.428 176.600 0.139 0.000 0.899 153 E CA 1.833 58.324 56.400 0.151 0.000 0.966 153 E CB -0.004 29.790 29.700 0.157 0.000 0.913 153 E HN 0.825 nan 8.360 nan 0.000 0.522 154 E N 3.096 123.372 120.200 0.127 0.000 2.460 154 E HA 0.682 5.033 4.350 0.002 0.000 0.277 154 E C -0.750 175.877 176.600 0.045 0.000 1.010 154 E CA -0.956 55.493 56.400 0.080 0.000 0.838 154 E CB 1.654 31.409 29.700 0.091 0.000 1.448 154 E HN 0.292 nan 8.360 nan 0.000 0.462 155 M N 0.706 120.266 119.600 -0.068 0.000 2.319 155 M HA 0.494 4.975 4.480 0.002 0.000 0.265 155 M C -2.232 173.760 176.300 -0.514 0.000 1.038 155 M CA -0.249 54.865 55.300 -0.310 0.000 0.946 155 M CB 2.214 34.547 32.600 -0.445 0.000 1.984 155 M HN 0.828 nan 8.290 nan 0.000 0.482 156 A N 2.545 124.808 122.820 -0.927 0.000 2.355 156 A HA 0.764 5.086 4.320 0.002 0.000 0.317 156 A C -0.168 176.979 177.584 -0.729 0.000 1.094 156 A CA -0.514 50.954 52.037 -0.949 0.000 0.764 156 A CB 1.091 19.265 19.000 -1.376 0.000 1.230 156 A HN 0.698 nan 8.150 nan 0.000 0.448 157 T N 3.016 117.222 114.554 -0.581 0.000 2.658 157 T HA 0.009 4.361 4.350 0.002 0.000 0.252 157 T C 0.590 175.204 174.700 -0.145 0.000 1.021 157 T CA 1.575 63.491 62.100 -0.305 0.000 1.169 157 T CB -0.456 68.147 68.868 -0.443 0.000 1.015 157 T HN 0.757 nan 8.240 nan 0.000 0.489 158 K N 1.798 122.160 120.400 -0.064 0.000 3.209 158 K HA -0.267 4.055 4.320 0.002 0.000 0.289 158 K C 0.819 177.425 176.600 0.010 0.000 1.191 158 K CA 0.521 56.812 56.287 0.006 0.000 0.851 158 K CB -1.936 30.603 32.500 0.065 0.000 1.242 158 K HN 1.189 nan 8.250 nan 0.000 0.480 159 A N -0.074 122.717 122.820 -0.049 0.000 2.847 159 A HA -0.223 4.099 4.320 0.002 0.000 0.263 159 A C 0.001 177.672 177.584 0.145 0.000 1.391 159 A CA 1.421 53.519 52.037 0.102 0.000 0.866 159 A CB -0.979 18.113 19.000 0.153 0.000 1.057 159 A HN 0.478 nan 8.150 nan 0.000 0.673 160 D N -0.975 119.418 120.400 -0.012 0.000 2.428 160 D HA 0.508 5.150 4.640 0.002 0.000 0.221 160 D C 0.341 176.593 176.300 -0.080 0.000 1.123 160 D CA -0.183 53.847 54.000 0.049 0.000 0.869 160 D CB 0.127 40.974 40.800 0.079 0.000 1.032 160 D HN 0.372 nan 8.370 nan 0.000 0.506 161 Y N 1.972 122.237 120.300 -0.059 0.000 2.490 161 Y HA -0.016 4.535 4.550 0.000 0.000 0.281 161 Y C 2.033 177.943 175.900 0.016 0.000 1.174 161 Y CA -0.028 57.992 58.100 -0.132 0.000 1.295 161 Y CB 0.201 38.604 38.460 -0.095 0.000 1.062 161 Y HN 0.391 nan 8.280 nan 0.000 0.522 162 T N -0.307 114.316 114.554 0.115 0.000 12.353 162 T HA -0.336 4.015 4.350 0.002 0.000 0.419 162 T C 0.459 175.253 174.700 0.157 0.000 1.442 162 T CA 1.874 64.065 62.100 0.151 0.000 2.386 162 T CB -1.281 67.796 68.868 0.348 0.000 2.853 162 T HN 0.178 nan 8.240 nan 0.000 0.824 163 L N 2.714 124.023 121.223 0.143 0.000 2.399 163 L HA 0.390 4.732 4.340 0.002 0.000 0.265 163 L C 0.687 177.603 176.870 0.077 0.000 1.089 163 L CA -0.888 53.982 54.840 0.051 0.000 0.802 163 L CB 0.574 42.542 42.059 -0.153 0.000 1.180 163 L HN 0.545 nan 8.230 nan 0.000 0.454 164 D N 1.246 121.673 120.400 0.044 0.000 2.345 164 D HA -0.021 4.620 4.640 0.002 0.000 0.247 164 D C 0.576 176.898 176.300 0.038 0.000 1.108 164 D CA -0.359 53.664 54.000 0.038 0.000 0.894 164 D CB 1.357 42.172 40.800 0.024 0.000 1.203 164 D HN 0.452 nan 8.370 nan 0.000 0.430 165 E N 1.914 122.130 120.200 0.026 0.000 2.169 165 E HA -0.310 4.042 4.350 0.002 0.000 0.202 165 E C 1.483 178.103 176.600 0.033 0.000 1.016 165 E CA 1.643 58.058 56.400 0.024 0.000 0.817 165 E CB -0.078 29.622 29.700 0.000 0.000 0.736 165 E HN 0.797 nan 8.360 nan 0.000 0.462 166 E N 0.655 120.869 120.200 0.023 0.000 2.028 166 E HA -0.141 4.210 4.350 0.002 0.000 0.191 166 E C 2.228 178.837 176.600 0.015 0.000 0.988 166 E CA 1.443 57.854 56.400 0.019 0.000 0.799 166 E CB -0.152 29.555 29.700 0.012 0.000 0.755 166 E HN 0.056 nan 8.360 nan 0.000 0.447 167 S N -0.229 115.476 115.700 0.007 0.000 2.359 167 S HA -0.181 4.290 4.470 0.002 0.000 0.224 167 S C 1.970 176.557 174.600 -0.023 0.000 1.035 167 S CA 1.461 59.649 58.200 -0.020 0.000 1.018 167 S CB -0.259 62.919 63.200 -0.037 0.000 0.876 167 S HN 0.277 nan 8.310 nan 0.000 0.448 168 R N 0.901 121.424 120.500 0.039 0.000 2.081 168 R HA -0.015 4.326 4.340 0.002 0.000 0.235 168 R C 2.626 178.978 176.300 0.086 0.000 1.131 168 R CA 1.253 57.432 56.100 0.132 0.000 0.960 168 R CB -0.756 29.705 30.300 0.268 0.000 0.856 168 R HN 0.479 nan 8.270 nan 0.000 0.436 169 A N 1.819 124.680 122.820 0.067 0.000 1.908 169 A HA -0.197 4.125 4.320 0.002 0.000 0.218 169 A C 2.172 179.772 177.584 0.027 0.000 1.181 169 A CA 1.349 53.423 52.037 0.061 0.000 0.627 169 A CB -0.477 18.558 19.000 0.057 0.000 0.818 169 A HN 0.235 nan 8.150 nan 0.000 0.445 170 R N -0.777 119.721 120.500 -0.003 0.000 2.127 170 R HA -0.094 4.247 4.340 0.002 0.000 0.238 170 R C 1.956 178.208 176.300 -0.081 0.000 1.134 170 R CA 1.525 57.608 56.100 -0.028 0.000 0.975 170 R CB -0.466 29.813 30.300 -0.036 0.000 0.865 170 R HN 0.619 nan 8.270 nan 0.000 0.447 171 I N 0.847 121.335 120.570 -0.137 0.000 2.193 171 I HA -0.270 3.901 4.170 0.002 0.000 0.240 171 I C 2.168 178.111 176.117 -0.289 0.000 1.084 171 I CA 1.304 62.431 61.300 -0.287 0.000 1.365 171 I CB -0.240 37.436 38.000 -0.539 0.000 1.064 171 I HN 0.101 nan 8.210 nan 0.000 0.410 172 K N 0.011 120.297 120.400 -0.191 0.000 2.089 172 K HA -0.275 4.046 4.320 0.002 0.000 0.210 172 K C 2.151 178.610 176.600 -0.234 0.000 1.048 172 K CA 2.218 58.369 56.287 -0.226 0.000 0.926 172 K CB -0.660 31.838 32.500 -0.003 0.000 0.714 172 K HN 0.358 nan 8.250 nan 0.000 0.448 173 T N 0.680 115.243 114.554 0.015 0.000 2.788 173 T HA -0.177 4.174 4.350 0.002 0.000 0.268 173 T C 1.982 176.736 174.700 0.091 0.000 1.044 173 T CA 1.676 63.883 62.100 0.178 0.000 1.139 173 T CB -0.026 68.903 68.868 0.102 0.000 0.867 173 T HN 0.160 nan 8.240 nan 0.000 0.454 174 R N 0.264 120.731 120.500 -0.054 0.000 2.127 174 R HA 0.289 4.631 4.340 0.002 0.000 0.217 174 R C 2.414 178.669 176.300 -0.076 0.000 1.074 174 R CA 1.041 57.106 56.100 -0.059 0.000 0.991 174 R CB -0.904 29.343 30.300 -0.089 0.000 0.895 174 R HN 0.476 nan 8.270 nan 0.000 0.450 175 L N -0.203 120.884 121.223 -0.227 0.000 2.013 175 L HA -0.175 4.167 4.340 0.002 0.000 0.212 175 L C 2.217 179.116 176.870 0.047 0.000 1.073 175 L CA 1.872 56.549 54.840 -0.272 0.000 0.753 175 L CB -0.684 40.904 42.059 -0.786 0.000 0.890 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 F N -0.037 119.947 119.950 0.057 0.000 2.091 176 F HA -0.280 4.244 4.527 -0.004 0.000 0.299 176 F C 2.628 178.425 175.800 -0.005 0.000 1.103 176 F CA 1.582 59.600 58.000 0.029 0.000 1.228 176 F CB -0.914 38.078 39.000 -0.014 0.000 0.984 176 F HN 0.035 nan 8.300 nan 0.000 0.477 177 T N 0.408 115.062 114.554 0.166 0.000 3.051 177 T HA -0.063 4.288 4.350 0.002 0.000 0.269 177 T C 1.813 176.547 174.700 0.056 0.000 1.127 177 T CA 0.845 62.987 62.100 0.070 0.000 1.107 177 T CB -0.300 68.584 68.868 0.027 0.000 0.898 177 T HN 0.229 nan 8.240 nan 0.000 0.517 178 I N 0.383 121.021 120.570 0.113 0.000 2.339 178 I HA -0.014 4.157 4.170 0.002 0.000 0.245 178 I C 2.809 178.999 176.117 0.122 0.000 1.096 178 I CA 0.634 62.030 61.300 0.159 0.000 1.408 178 I CB -0.323 37.833 38.000 0.259 0.000 1.092 178 I HN 0.075 nan 8.210 nan 0.000 0.423 179 R N 1.762 122.320 120.500 0.097 0.000 2.094 179 R HA -0.269 4.072 4.340 0.002 0.000 0.239 179 R C 2.278 178.434 176.300 -0.240 0.000 1.137 179 R CA 2.564 58.523 56.100 -0.234 0.000 0.943 179 R CB -0.324 29.599 30.300 -0.629 0.000 0.850 179 R HN 0.548 nan 8.270 nan 0.000 0.433 180 Q N -0.610 119.091 119.800 -0.164 0.000 2.230 180 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 180 Q C 1.738 177.683 176.000 -0.091 0.000 0.963 180 Q CA 1.384 57.100 55.803 -0.144 0.000 0.866 180 Q CB -0.116 28.561 28.738 -0.102 0.000 0.931 180 Q HN 0.245 nan 8.270 nan 0.000 0.452 181 E N 1.147 121.313 120.200 -0.057 0.000 2.112 181 E HA -0.048 4.303 4.350 0.002 0.000 0.190 181 E C 1.883 178.386 176.600 -0.163 0.000 0.979 181 E CA 1.115 57.496 56.400 -0.032 0.000 0.814 181 E CB -0.103 29.635 29.700 0.064 0.000 0.762 181 E HN 0.405 nan 8.360 nan 0.000 0.460 182 M N -0.136 119.273 119.600 -0.318 0.000 2.065 182 M HA -0.198 4.284 4.480 0.002 0.000 0.259 182 M C 2.340 178.525 176.300 -0.193 0.000 1.071 182 M CA 1.882 56.877 55.300 -0.507 0.000 1.109 182 M CB -0.529 31.838 32.600 -0.389 0.000 1.313 182 M HN 0.228 nan 8.290 nan 0.000 0.408 183 A N -0.536 122.256 122.820 -0.046 0.000 1.927 183 A HA -0.210 4.112 4.320 0.002 0.000 0.220 183 A C 2.217 179.780 177.584 -0.035 0.000 1.185 183 A CA 2.311 54.350 52.037 0.004 0.000 0.639 183 A CB -1.076 17.899 19.000 -0.041 0.000 0.820 183 A HN 0.484 nan 8.150 nan 0.000 0.451 184 S N -1.320 114.345 115.700 -0.059 0.000 2.488 184 S HA -0.099 4.372 4.470 0.002 0.000 0.246 184 S C 1.568 176.144 174.600 -0.041 0.000 0.992 184 S CA 1.216 59.389 58.200 -0.044 0.000 0.963 184 S CB -0.227 62.951 63.200 -0.037 0.000 0.754 184 S HN 0.614 nan 8.310 nan 0.000 0.519 185 R N -1.262 119.198 120.500 -0.065 0.000 2.549 185 R HA 0.209 4.550 4.340 0.002 0.000 0.344 185 R C 1.118 177.386 176.300 -0.053 0.000 0.979 185 R CA 0.506 56.571 56.100 -0.059 0.000 1.140 185 R CB 0.739 30.986 30.300 -0.089 0.000 1.377 185 R HN 0.318 nan 8.270 nan 0.000 0.541 186 G N 1.284 110.062 108.800 -0.038 0.000 2.148 186 G HA2 -0.257 3.705 3.960 0.002 0.000 0.254 186 G HA3 -0.257 3.705 3.960 0.002 0.000 0.254 186 G C 0.544 175.427 174.900 -0.028 0.000 0.981 186 G CA 0.023 45.114 45.100 -0.015 0.000 0.670 186 G HN 0.149 nan 8.290 nan 0.000 0.528 187 L N -0.459 120.719 121.223 -0.075 0.000 2.249 187 L HA 0.291 4.632 4.340 0.002 0.000 0.207 187 L C 2.434 179.253 176.870 -0.085 0.000 1.090 187 L CA 1.312 56.080 54.840 -0.120 0.000 0.802 187 L CB -1.062 40.825 42.059 -0.287 0.000 0.947 187 L HN 0.588 nan 8.230 nan 0.000 0.453 188 W N 1.176 122.362 121.300 -0.190 0.000 2.318 188 W HA -0.329 4.341 4.660 0.016 0.000 0.313 188 W C 1.924 178.421 176.519 -0.037 0.000 1.221 188 W CA 2.106 59.367 57.345 -0.140 0.000 1.266 188 W CB -0.224 29.151 29.460 -0.142 0.000 1.150 188 W HN 0.317 nan 8.180 nan 0.000 0.496 189 D N 0.063 120.376 120.400 -0.145 0.000 2.137 189 D HA -0.277 4.365 4.640 0.002 0.000 0.189 189 D C 2.518 178.625 176.300 -0.321 0.000 0.998 189 D CA 3.101 56.968 54.000 -0.221 0.000 0.839 189 D CB -0.542 40.235 40.800 -0.038 0.000 0.962 189 D HN 0.067 nan 8.370 nan 0.000 0.446 190 S N -1.590 113.993 115.700 -0.195 0.000 2.348 190 S HA -0.206 4.266 4.470 0.002 0.000 0.221 190 S C 1.917 176.391 174.600 -0.209 0.000 1.033 190 S CA 1.197 59.303 58.200 -0.156 0.000 1.010 190 S CB -0.876 62.280 63.200 -0.073 0.000 0.891 190 S HN 0.387 nan 8.310 nan 0.000 0.442 191 F N 2.870 122.594 119.950 -0.377 0.000 2.039 191 F HA -0.252 4.271 4.527 -0.008 0.000 0.296 191 F C 2.537 177.993 175.800 -0.573 0.000 1.119 191 F CA 2.599 60.344 58.000 -0.425 0.000 1.211 191 F CB -0.839 37.883 39.000 -0.464 0.000 0.956 191 F HN 0.204 nan 8.300 nan 0.000 0.496 192 R N -0.027 119.965 120.500 -0.846 0.000 2.165 192 R HA -0.271 4.071 4.340 0.002 0.000 0.254 192 R C 1.840 177.864 176.300 -0.460 0.000 1.153 192 R CA 2.422 57.998 56.100 -0.873 0.000 0.971 192 R CB -0.403 29.258 30.300 -1.065 0.000 0.878 192 R HN 0.551 nan 8.270 nan 0.000 0.449 193 Q N -1.154 118.430 119.800 -0.360 0.000 2.282 193 Q HA 0.061 4.403 4.340 0.002 0.000 0.206 193 Q C 0.814 176.693 176.000 -0.202 0.000 0.878 193 Q CA 0.503 56.171 55.803 -0.225 0.000 0.944 193 Q CB 1.183 29.822 28.738 -0.166 0.000 1.100 193 Q HN 0.356 nan 8.270 nan 0.000 0.509 194 S N -1.109 114.433 115.700 -0.262 0.000 2.568 194 S HA 0.150 4.621 4.470 0.002 0.000 0.232 194 S C 0.206 174.678 174.600 -0.214 0.000 0.975 194 S CA -0.470 57.605 58.200 -0.208 0.000 0.949 194 S CB 0.341 63.422 63.200 -0.199 0.000 0.829 194 S HN 0.202 nan 8.310 nan 0.000 0.479 195 E N 1.903 121.957 120.200 -0.243 0.000 2.331 195 E HA 0.406 4.758 4.350 0.002 0.000 0.272 195 E C 0.156 176.678 176.600 -0.130 0.000 1.036 195 E CA -0.504 55.768 56.400 -0.214 0.000 0.864 195 E CB 0.703 30.253 29.700 -0.251 0.000 1.035 195 E HN 0.637 nan 8.360 nan 0.000 0.408 196 R N 1.569 122.011 120.500 -0.096 0.000 3.176 196 R HA 0.701 5.042 4.340 0.002 0.000 0.247 196 R C 0.048 176.336 176.300 -0.019 0.000 1.382 196 R CA -0.933 55.136 56.100 -0.052 0.000 1.040 196 R CB 0.361 30.634 30.300 -0.046 0.000 1.426 196 R HN 0.407 nan 8.270 nan 0.000 0.485 197 G N 0.000 108.800 108.800 0.000 0.000 5.446 197 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 197 G CA 0.000 45.117 45.100 0.029 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925