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 3fyg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGXWNVR GLTHPIRLLL EXTDSSXEEK RXAMGDAPDX DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP XLIDGSRKIT QSNAIMRXLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLXSEF LGKRPWFAGD DATA SEQUENCE KVTXVDFLAX DILDQXHIFE PKCLDAFPNL KDFLARFEGL KKISAXMKSS DATA SEQUENCE RXLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 M N 0.055 119.652 119.600 -0.005 0.000 2.250 2 M HA 0.441 4.922 4.480 0.002 0.000 0.344 2 M C -0.446 175.848 176.300 -0.011 0.000 1.150 2 M CA -0.259 55.036 55.300 -0.009 0.000 1.147 2 M CB 0.396 32.991 32.600 -0.007 0.000 1.498 2 M HN 0.156 nan 8.290 nan 0.000 0.461 3 I N 2.732 123.293 120.570 -0.015 0.000 2.509 3 I HA 0.446 4.617 4.170 0.002 0.000 0.293 3 I C -1.051 175.048 176.117 -0.030 0.000 1.020 3 I CA -0.474 60.814 61.300 -0.020 0.000 1.088 3 I CB 1.817 39.806 38.000 -0.017 0.000 1.267 3 I HN 0.455 nan 8.210 nan 0.000 0.430 4 L N 5.526 126.726 121.223 -0.038 0.000 2.325 4 L HA 0.944 5.285 4.340 0.002 0.000 0.281 4 L C -0.004 176.817 176.870 -0.081 0.000 1.004 4 L CA 0.250 55.056 54.840 -0.056 0.000 0.823 4 L CB 1.254 43.285 42.059 -0.047 0.000 1.236 4 L HN 0.680 nan 8.230 nan 0.000 0.415 8 N N 0.247 119.117 118.700 0.283 0.000 2.391 8 N HA -0.262 4.479 4.740 0.002 0.000 0.200 8 N C 0.812 176.364 175.510 0.071 0.000 0.993 8 N CA 1.498 54.627 53.050 0.131 0.000 0.917 8 N CB -0.618 37.930 38.487 0.103 0.000 0.966 8 N HN 0.255 nan 8.380 nan 0.000 0.458 9 V N -0.730 119.239 119.914 0.091 0.000 3.489 9 V HA 0.137 4.258 4.120 0.002 0.000 0.297 9 V C 1.645 177.738 176.094 -0.001 0.000 1.071 9 V CA -0.447 61.868 62.300 0.025 0.000 1.074 9 V CB 1.524 33.373 31.823 0.042 0.000 1.188 9 V HN 0.338 nan 8.190 nan 0.000 0.458 10 R N 0.864 121.323 120.500 -0.067 0.000 2.074 10 R HA 0.300 4.641 4.340 0.002 0.000 0.218 10 R C 1.605 177.882 176.300 -0.039 0.000 1.137 10 R CA 1.029 57.072 56.100 -0.096 0.000 0.998 10 R CB -1.096 29.055 30.300 -0.248 0.000 0.895 10 R HN 1.272 nan 8.270 nan 0.000 0.442 11 G N 2.133 110.896 108.800 -0.061 0.000 2.607 11 G HA2 -0.389 3.572 3.960 0.002 0.000 0.664 11 G HA3 -0.389 3.572 3.960 0.002 0.000 0.664 11 G C 0.966 175.893 174.900 0.046 0.000 1.264 11 G CA 1.235 46.335 45.100 0.001 0.000 0.906 11 G HN 0.334 nan 8.290 nan 0.000 0.599 12 L N -0.148 121.101 121.223 0.043 0.000 2.261 12 L HA -0.062 4.279 4.340 0.002 0.000 0.216 12 L C 3.135 180.031 176.870 0.043 0.000 1.114 12 L CA 1.669 56.531 54.840 0.036 0.000 0.777 12 L CB -0.532 41.530 42.059 0.005 0.000 0.910 12 L HN 0.616 nan 8.230 nan 0.000 0.440 13 T N -2.086 112.497 114.554 0.048 0.000 3.023 13 T HA -0.154 4.197 4.350 0.002 0.000 0.266 13 T C 1.770 176.543 174.700 0.121 0.000 1.093 13 T CA 0.621 62.751 62.100 0.050 0.000 1.129 13 T CB -0.096 68.791 68.868 0.032 0.000 0.899 13 T HN 0.368 nan 8.240 nan 0.000 0.491 14 H N 2.264 121.346 119.070 0.020 0.000 2.289 14 H HA -0.036 4.521 4.556 0.001 0.000 0.296 14 H C -0.890 174.491 175.328 0.090 0.000 1.091 14 H CA 1.724 57.798 56.048 0.044 0.000 1.274 14 H CB -1.147 28.634 29.762 0.033 0.000 1.364 14 H HN 0.304 nan 8.280 nan 0.000 0.490 15 P HA -0.095 nan 4.420 nan 0.000 0.220 15 P C 1.618 178.963 177.300 0.075 0.000 1.148 15 P CA 1.377 64.513 63.100 0.059 0.000 0.803 15 P CB -0.009 31.735 31.700 0.074 0.000 0.782 16 I N -0.612 119.982 120.570 0.039 0.000 2.162 16 I HA -0.201 3.970 4.170 0.002 0.000 0.238 16 I C 2.522 178.646 176.117 0.011 0.000 1.076 16 I CA 1.390 62.690 61.300 -0.000 0.000 1.353 16 I CB -0.550 37.445 38.000 -0.009 0.000 1.063 16 I HN -0.149 nan 8.210 nan 0.000 0.408 17 R N 0.826 121.352 120.500 0.043 0.000 2.117 17 R HA -0.161 4.180 4.340 0.002 0.000 0.243 17 R C 2.285 178.626 176.300 0.069 0.000 1.143 17 R CA 1.278 57.408 56.100 0.051 0.000 0.968 17 R CB -0.502 29.852 30.300 0.089 0.000 0.863 17 R HN 0.375 nan 8.270 nan 0.000 0.444 18 L N 0.353 121.643 121.223 0.112 0.000 2.093 18 L HA -0.137 4.204 4.340 0.002 0.000 0.208 18 L C 2.468 179.535 176.870 0.330 0.000 1.085 18 L CA 0.806 55.783 54.840 0.229 0.000 0.755 18 L CB -0.329 41.908 42.059 0.297 0.000 0.904 18 L HN 0.239 nan 8.230 nan 0.000 0.435 19 L N -0.346 120.942 121.223 0.109 0.000 2.131 19 L HA -0.130 4.211 4.340 0.002 0.000 0.206 19 L C 2.458 179.225 176.870 -0.172 0.000 1.087 19 L CA 1.291 55.961 54.840 -0.284 0.000 0.767 19 L CB -0.096 41.653 42.059 -0.516 0.000 0.917 19 L HN 0.276 nan 8.230 nan 0.000 0.441 20 L N -0.268 120.901 121.223 -0.090 0.000 2.042 20 L HA -0.178 4.163 4.340 0.002 0.000 0.210 20 L C 1.543 178.370 176.870 -0.071 0.000 1.076 20 L CA 0.944 55.737 54.840 -0.078 0.000 0.749 20 L CB -0.335 41.702 42.059 -0.037 0.000 0.893 20 L HN 0.266 nan 8.230 nan 0.000 0.432 24 D N 1.162 121.468 120.400 -0.156 0.000 2.772 24 D HA -0.126 4.515 4.640 0.002 0.000 0.233 24 D C -0.186 176.075 176.300 -0.065 0.000 1.143 24 D CA 1.132 55.081 54.000 -0.085 0.000 0.700 24 D CB -1.728 39.039 40.800 -0.054 0.000 1.076 24 D HN 0.613 nan 8.370 nan 0.000 0.430 25 S N -0.120 115.532 115.700 -0.079 0.000 2.564 25 S HA 0.319 4.790 4.470 0.002 0.000 0.278 25 S C 0.638 175.231 174.600 -0.013 0.000 1.333 25 S CA -0.254 57.929 58.200 -0.028 0.000 1.048 25 S CB 2.028 65.213 63.200 -0.025 0.000 0.900 25 S HN 0.235 nan 8.310 nan 0.000 0.505 29 E N 1.008 121.201 120.200 -0.012 0.000 2.244 29 E HA 0.492 4.843 4.350 0.002 0.000 0.266 29 E C -0.670 175.919 176.600 -0.019 0.000 0.914 29 E CA -0.741 55.648 56.400 -0.019 0.000 0.794 29 E CB 2.267 31.959 29.700 -0.015 0.000 1.210 29 E HN 0.022 nan 8.360 nan 0.000 0.414 30 K N 2.551 122.932 120.400 -0.033 0.000 2.646 30 K HA 0.310 4.631 4.320 0.002 0.000 0.210 30 K C -0.507 176.061 176.600 -0.053 0.000 1.020 30 K CA -0.279 55.990 56.287 -0.031 0.000 1.040 30 K CB 1.035 33.515 32.500 -0.034 0.000 1.253 30 K HN 0.315 nan 8.250 nan 0.000 0.532 34 M N 3.002 122.572 119.600 -0.050 0.000 2.055 34 M HA 0.622 5.103 4.480 0.002 0.000 0.346 34 M C 0.607 176.800 176.300 -0.178 0.000 1.074 34 M CA 0.471 55.524 55.300 -0.412 0.000 1.009 34 M CB 0.564 32.667 32.600 -0.828 0.000 1.423 34 M HN 1.519 nan 8.290 nan 0.000 0.410 35 G N 2.821 111.562 108.800 -0.099 0.000 2.707 35 G HA2 0.070 4.031 3.960 0.002 0.000 0.231 35 G HA3 0.070 4.031 3.960 0.002 0.000 0.231 35 G C -0.667 174.195 174.900 -0.063 0.000 1.246 35 G CA -0.153 44.921 45.100 -0.044 0.000 0.852 35 G HN 0.824 nan 8.290 nan 0.000 0.584 36 D N -0.676 119.702 120.400 -0.037 0.000 2.384 36 D HA 0.539 5.180 4.640 0.002 0.000 0.250 36 D C 0.531 176.813 176.300 -0.030 0.000 1.029 36 D CA 0.135 54.112 54.000 -0.039 0.000 0.990 36 D CB 1.276 42.056 40.800 -0.033 0.000 1.175 36 D HN 0.616 nan 8.370 nan 0.000 0.532 37 A N 2.102 124.903 122.820 -0.031 0.000 2.550 37 A HA 0.158 4.479 4.320 0.002 0.000 0.263 37 A C -1.420 176.154 177.584 -0.017 0.000 1.065 37 A CA -0.461 51.561 52.037 -0.025 0.000 0.786 37 A CB -0.631 18.351 19.000 -0.029 0.000 0.985 37 A HN 0.561 nan 8.150 nan 0.000 0.518 38 P HA 0.052 nan 4.420 nan 0.000 0.200 38 P C 0.042 177.334 177.300 -0.013 0.000 1.198 38 P CA 0.098 63.192 63.100 -0.011 0.000 0.892 38 P CB -0.252 31.445 31.700 -0.004 0.000 0.724 42 R N 2.283 122.872 120.500 0.148 0.000 2.629 42 R HA 0.209 4.550 4.340 0.002 0.000 0.408 42 R C 1.545 178.054 176.300 0.347 0.000 1.057 42 R CA -0.066 56.248 56.100 0.356 0.000 1.119 42 R CB 0.209 30.866 30.300 0.594 0.000 1.403 42 R HN 0.333 nan 8.270 nan 0.000 0.576 43 S N 2.865 118.685 115.700 0.200 0.000 2.433 43 S HA -0.450 4.021 4.470 0.002 0.000 0.270 43 S C 2.035 176.726 174.600 0.153 0.000 1.068 43 S CA 1.994 60.279 58.200 0.141 0.000 1.375 43 S CB -0.945 62.315 63.200 0.099 0.000 1.255 43 S HN 0.618 nan 8.310 nan 0.000 0.442 44 Q N 0.873 120.769 119.800 0.159 0.000 2.028 44 Q HA -0.344 3.997 4.340 0.002 0.000 0.215 44 Q C 2.044 178.143 176.000 0.165 0.000 1.041 44 Q CA 2.048 57.939 55.803 0.147 0.000 0.897 44 Q CB -1.531 27.308 28.738 0.169 0.000 1.017 44 Q HN 0.862 nan 8.270 nan 0.000 0.418 45 W N 2.352 123.698 121.300 0.077 0.000 2.290 45 W HA -0.307 4.354 4.660 0.001 0.000 0.328 45 W C 2.068 178.601 176.519 0.022 0.000 1.272 45 W CA 2.146 59.479 57.345 -0.020 0.000 1.262 45 W CB -0.356 29.025 29.460 -0.133 0.000 1.151 45 W HN 0.266 nan 8.180 nan 0.000 0.473 46 L N 1.102 122.253 121.223 -0.120 0.000 2.083 46 L HA -0.270 4.071 4.340 0.002 0.000 0.209 46 L C 2.226 179.028 176.870 -0.113 0.000 1.083 46 L CA 1.722 56.435 54.840 -0.212 0.000 0.752 46 L CB -1.574 40.484 42.059 -0.001 0.000 0.899 46 L HN -0.016 nan 8.230 nan 0.000 0.433 47 N N 0.844 119.523 118.700 -0.034 0.000 2.289 47 N HA -0.184 4.557 4.740 0.002 0.000 0.184 47 N C 1.590 177.075 175.510 -0.043 0.000 1.016 47 N CA 1.696 54.737 53.050 -0.015 0.000 0.872 47 N CB -0.179 38.318 38.487 0.016 0.000 0.973 47 N HN 0.713 nan 8.380 nan 0.000 0.433 48 E N 0.186 120.324 120.200 -0.103 0.000 2.465 48 E HA 0.055 4.406 4.350 0.002 0.000 0.209 48 E C 1.519 177.939 176.600 -0.299 0.000 0.951 48 E CA -0.124 56.206 56.400 -0.117 0.000 0.997 48 E CB -0.066 29.607 29.700 -0.044 0.000 1.025 48 E HN 0.155 nan 8.360 nan 0.000 0.500 49 K N 1.312 121.280 120.400 -0.721 0.000 2.227 49 K HA -0.220 4.101 4.320 0.002 0.000 0.208 49 K C 0.839 176.851 176.600 -0.980 0.000 1.045 49 K CA 1.971 57.387 56.287 -1.451 0.000 0.931 49 K CB -0.382 30.658 32.500 -2.434 0.000 0.721 49 K HN 0.187 nan 8.250 nan 0.000 0.469 50 F N 0.364 120.106 119.950 -0.346 0.000 2.727 50 F HA 0.182 4.710 4.527 0.001 0.000 0.302 50 F C 1.217 176.940 175.800 -0.128 0.000 1.097 50 F CA 0.012 57.892 58.000 -0.199 0.000 1.330 50 F CB 0.605 39.504 39.000 -0.169 0.000 1.084 50 F HN -0.087 nan 8.300 nan 0.000 0.578 51 K N 0.115 120.501 120.400 -0.023 0.000 2.358 51 K HA 0.270 4.591 4.320 0.002 0.000 0.197 51 K C 1.243 177.832 176.600 -0.018 0.000 1.025 51 K CA 0.337 56.618 56.287 -0.009 0.000 1.104 51 K CB 0.278 32.772 32.500 -0.010 0.000 0.855 51 K HN 0.365 nan 8.250 nan 0.000 0.531 52 L N 0.011 121.212 121.223 -0.035 0.000 2.509 52 L HA 0.162 4.503 4.340 0.002 0.000 0.222 52 L C 1.148 178.012 176.870 -0.009 0.000 1.123 52 L CA 0.590 55.422 54.840 -0.013 0.000 0.856 52 L CB -0.133 41.929 42.059 0.006 0.000 0.985 52 L HN 0.344 nan 8.230 nan 0.000 0.456 53 G N 0.451 109.243 108.800 -0.014 0.000 2.143 53 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 53 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 53 G C 0.147 175.040 174.900 -0.012 0.000 0.991 53 G CA -0.129 44.965 45.100 -0.011 0.000 0.689 53 G HN 0.219 nan 8.290 nan 0.000 0.522 54 L N 0.249 121.464 121.223 -0.014 0.000 2.395 54 L HA 0.360 4.701 4.340 0.002 0.000 0.269 54 L C 1.424 178.284 176.870 -0.017 0.000 1.133 54 L CA -0.863 53.977 54.840 0.001 0.000 0.812 54 L CB 0.490 42.563 42.059 0.023 0.000 1.125 54 L HN -0.003 nan 8.230 nan 0.000 0.452 55 D N 1.719 122.123 120.400 0.006 0.000 2.077 55 D HA -0.105 4.536 4.640 0.002 0.000 0.196 55 D C 0.132 176.376 176.300 -0.093 0.000 0.986 55 D CA 2.000 55.971 54.000 -0.049 0.000 0.829 55 D CB 0.102 40.911 40.800 0.016 0.000 0.983 55 D HN 0.251 nan 8.370 nan 0.000 0.453 56 F N 1.190 121.148 119.950 0.013 0.000 2.363 56 F HA 0.299 4.828 4.527 0.002 0.000 0.366 56 F C -2.141 173.671 175.800 0.020 0.000 1.083 56 F CA -2.527 55.486 58.000 0.022 0.000 1.176 56 F CB 1.206 40.223 39.000 0.027 0.000 1.432 56 F HN -0.300 nan 8.300 nan 0.000 0.482 57 P HA -0.101 nan 4.420 nan 0.000 0.255 57 P C -0.308 177.159 177.300 0.279 0.000 1.141 57 P CA 0.858 63.994 63.100 0.059 0.000 0.767 57 P CB 0.279 31.737 31.700 -0.402 0.000 0.726 58 N N 2.181 121.074 118.700 0.323 0.000 3.265 58 N HA 0.337 5.077 4.740 0.002 0.000 0.235 58 N C -1.679 173.608 175.510 -0.372 0.000 1.343 58 N CA -0.559 52.529 53.050 0.063 0.000 0.904 58 N CB 1.065 39.567 38.487 0.024 0.000 1.492 58 N HN 0.061 nan 8.380 nan 0.000 0.504 59 L N 2.372 123.206 121.223 -0.649 0.000 2.287 59 L HA 0.599 4.940 4.340 0.002 0.000 0.287 59 L C -1.790 174.857 176.870 -0.372 0.000 1.022 59 L CA -1.307 53.083 54.840 -0.751 0.000 0.814 59 L CB 1.529 42.812 42.059 -1.295 0.000 1.217 59 L HN 0.420 nan 8.230 nan 0.000 0.420 63 I N 4.192 124.749 120.570 -0.023 0.000 2.339 63 I HA 0.468 4.639 4.170 0.002 0.000 0.290 63 I C -0.806 175.302 176.117 -0.015 0.000 0.994 63 I CA 0.002 61.292 61.300 -0.015 0.000 1.191 63 I CB 1.631 39.625 38.000 -0.011 0.000 1.343 63 I HN 0.560 nan 8.210 nan 0.000 0.458 64 D N 5.710 126.101 120.400 -0.014 0.000 2.400 64 D HA 0.476 5.117 4.640 0.002 0.000 0.272 64 D C 0.509 176.800 176.300 -0.014 0.000 1.220 64 D CA 0.686 54.677 54.000 -0.015 0.000 0.897 64 D CB 0.565 41.354 40.800 -0.019 0.000 1.134 64 D HN 0.730 nan 8.370 nan 0.000 0.507 65 G N 2.257 111.050 108.800 -0.011 0.000 2.557 65 G HA2 -0.376 3.585 3.960 0.002 0.000 0.292 65 G HA3 -0.376 3.585 3.960 0.002 0.000 0.292 65 G C 1.311 176.206 174.900 -0.009 0.000 1.162 65 G CA 0.615 45.709 45.100 -0.010 0.000 0.964 65 G HN 0.814 nan 8.290 nan 0.000 0.541 66 S N 0.510 116.204 115.700 -0.010 0.000 2.428 66 S HA 0.140 4.611 4.470 0.002 0.000 0.230 66 S C 1.291 175.886 174.600 -0.007 0.000 1.014 66 S CA 1.433 59.629 58.200 -0.008 0.000 0.957 66 S CB 0.078 63.273 63.200 -0.009 0.000 0.784 66 S HN 0.671 nan 8.310 nan 0.000 0.499 67 R N 3.164 123.658 120.500 -0.010 0.000 2.343 67 R HA 0.211 4.552 4.340 0.002 0.000 0.326 67 R C -0.362 175.933 176.300 -0.007 0.000 1.055 67 R CA 0.318 56.411 56.100 -0.010 0.000 0.961 67 R CB 0.256 30.546 30.300 -0.017 0.000 0.978 67 R HN 0.454 nan 8.270 nan 0.000 0.443 68 K N 4.325 124.724 120.400 -0.001 0.000 2.559 68 K HA 0.344 4.665 4.320 0.002 0.000 0.249 68 K C -0.979 175.628 176.600 0.012 0.000 0.958 68 K CA -0.647 55.642 56.287 0.003 0.000 0.901 68 K CB 1.393 33.895 32.500 0.004 0.000 1.124 68 K HN 0.221 nan 8.250 nan 0.000 0.437 69 I N 2.043 122.615 120.570 0.003 0.000 2.362 69 I HA 0.191 4.362 4.170 0.002 0.000 0.289 69 I C 0.322 176.437 176.117 -0.003 0.000 0.994 69 I CA -0.344 60.958 61.300 0.004 0.000 1.158 69 I CB 1.812 39.806 38.000 -0.011 0.000 1.315 69 I HN 0.607 nan 8.210 nan 0.000 0.451 70 T N 2.232 116.796 114.554 0.017 0.000 2.948 70 T HA 0.625 4.976 4.350 0.002 0.000 0.285 70 T C -0.636 174.058 174.700 -0.009 0.000 1.019 70 T CA -0.798 61.309 62.100 0.011 0.000 1.013 70 T CB 1.378 70.289 68.868 0.071 0.000 1.117 70 T HN 0.493 nan 8.240 nan 0.000 0.533 71 Q N 0.430 120.212 119.800 -0.030 0.000 2.798 71 Q HA -0.145 4.195 4.340 0.002 0.000 0.167 71 Q C 1.274 177.246 176.000 -0.046 0.000 1.478 71 Q CA 0.673 56.448 55.803 -0.046 0.000 0.498 71 Q CB -1.529 27.174 28.738 -0.059 0.000 0.665 71 Q HN 1.220 nan 8.270 nan 0.000 0.319 72 S N 1.258 116.930 115.700 -0.047 0.000 2.392 72 S HA -0.231 4.240 4.470 0.002 0.000 0.232 72 S C 1.172 175.750 174.600 -0.037 0.000 1.041 72 S CA 1.629 59.804 58.200 -0.042 0.000 1.026 72 S CB 0.038 63.218 63.200 -0.033 0.000 0.845 72 S HN 0.630 nan 8.310 nan 0.000 0.465 73 N N 2.310 120.988 118.700 -0.037 0.000 2.270 73 N HA 0.153 4.894 4.740 0.002 0.000 0.181 73 N C 1.995 177.484 175.510 -0.035 0.000 1.016 73 N CA 1.227 54.257 53.050 -0.034 0.000 0.870 73 N CB -0.773 37.694 38.487 -0.034 0.000 0.979 73 N HN 0.620 nan 8.380 nan 0.000 0.431 74 A N 1.562 124.360 122.820 -0.036 0.000 1.898 74 A HA -0.035 4.286 4.320 0.002 0.000 0.216 74 A C 2.315 179.878 177.584 -0.034 0.000 1.181 74 A CA 0.765 52.782 52.037 -0.032 0.000 0.620 74 A CB -0.640 18.343 19.000 -0.028 0.000 0.819 74 A HN 0.154 nan 8.150 nan 0.000 0.442 75 I N -0.557 119.991 120.570 -0.038 0.000 2.163 75 I HA -0.319 3.852 4.170 0.002 0.000 0.243 75 I C 2.679 178.765 176.117 -0.050 0.000 1.085 75 I CA 1.351 62.626 61.300 -0.042 0.000 1.347 75 I CB -0.311 37.661 38.000 -0.045 0.000 1.044 75 I HN 0.294 nan 8.210 nan 0.000 0.408 76 M N 0.162 119.731 119.600 -0.053 0.000 2.108 76 M HA -0.138 4.343 4.480 0.002 0.000 0.261 76 M C 1.459 177.717 176.300 -0.069 0.000 1.066 76 M CA 1.534 56.793 55.300 -0.069 0.000 1.107 76 M CB -1.105 31.461 32.600 -0.056 0.000 1.356 76 M HN 0.128 nan 8.290 nan 0.000 0.406 80 A N 1.131 123.912 122.820 -0.064 0.000 1.858 80 A HA -0.157 4.164 4.320 0.002 0.000 0.216 80 A C 2.178 179.712 177.584 -0.083 0.000 1.190 80 A CA 2.021 54.020 52.037 -0.064 0.000 0.617 80 A CB -0.450 18.518 19.000 -0.054 0.000 0.827 80 A HN 0.364 nan 8.150 nan 0.000 0.443 81 R N -0.484 119.957 120.500 -0.098 0.000 2.080 81 R HA -0.184 4.157 4.340 0.002 0.000 0.236 81 R C 2.388 178.498 176.300 -0.316 0.000 1.137 81 R CA 1.743 57.761 56.100 -0.138 0.000 0.943 81 R CB -0.437 29.806 30.300 -0.094 0.000 0.846 81 R HN 0.592 nan 8.270 nan 0.000 0.431 82 K N 0.066 120.273 120.400 -0.322 0.000 2.127 82 K HA -0.178 4.143 4.320 0.002 0.000 0.208 82 K C 0.993 177.092 176.600 -0.834 0.000 1.047 82 K CA 1.481 57.448 56.287 -0.534 0.000 0.927 82 K CB 0.056 32.252 32.500 -0.507 0.000 0.716 82 K HN 0.390 nan 8.250 nan 0.000 0.450 83 H N -1.099 117.767 119.070 -0.340 0.000 2.581 83 H HA 0.093 4.650 4.556 0.001 0.000 0.275 83 H C -0.656 174.546 175.328 -0.208 0.000 1.126 83 H CA -0.154 55.733 56.048 -0.269 0.000 1.097 83 H CB 0.335 30.014 29.762 -0.140 0.000 1.626 83 H HN 0.283 nan 8.280 nan 0.000 0.565 84 H N 0.449 119.533 119.070 0.023 0.000 2.672 84 H HA -0.146 4.411 4.556 0.001 0.000 0.325 84 H C 0.376 175.721 175.328 0.028 0.000 1.158 84 H CA 0.413 56.472 56.048 0.018 0.000 1.134 84 H CB -2.023 27.748 29.762 0.014 0.000 1.553 84 H HN 0.418 nan 8.280 nan 0.000 0.419 85 L N -0.203 121.056 121.223 0.059 0.000 3.110 85 L HA 0.198 4.539 4.340 0.002 0.000 0.266 85 L C 0.689 177.588 176.870 0.047 0.000 1.257 85 L CA -0.041 54.826 54.840 0.045 0.000 1.038 85 L CB 0.665 42.717 42.059 -0.011 0.000 1.395 85 L HN 0.241 nan 8.230 nan 0.000 0.566 86 C N -0.228 119.109 119.300 0.061 0.000 2.345 86 C HA 0.676 5.136 4.460 0.002 0.000 0.370 86 C C 1.375 176.413 174.990 0.080 0.000 1.209 86 C CA -0.940 58.115 59.018 0.062 0.000 2.133 86 C CB 1.005 28.777 27.740 0.053 0.000 2.293 86 C HN 0.522 nan 8.230 nan 0.000 0.544 87 G N 0.402 109.251 108.800 0.081 0.000 2.491 87 G HA2 0.307 4.268 3.960 0.002 0.000 0.238 87 G HA3 0.307 4.268 3.960 0.002 0.000 0.238 87 G C 0.277 175.219 174.900 0.070 0.000 1.277 87 G CA -0.042 45.109 45.100 0.086 0.000 0.851 87 G HN 0.916 nan 8.290 nan 0.000 0.573 88 E N -0.109 120.130 120.200 0.065 0.000 2.290 88 E HA 0.042 4.393 4.350 0.002 0.000 0.197 88 E C 1.283 177.909 176.600 0.042 0.000 0.948 88 E CA 0.560 56.991 56.400 0.051 0.000 0.895 88 E CB 0.289 30.015 29.700 0.044 0.000 0.865 88 E HN 0.585 nan 8.360 nan 0.000 0.486 89 T N -0.688 113.893 114.554 0.045 0.000 2.927 89 T HA 0.195 4.546 4.350 0.002 0.000 0.281 89 T C 0.953 175.678 174.700 0.041 0.000 0.998 89 T CA -0.672 61.451 62.100 0.038 0.000 1.019 89 T CB 2.117 71.007 68.868 0.036 0.000 1.061 89 T HN -0.173 nan 8.240 nan 0.000 0.518 90 E N 0.477 120.698 120.200 0.035 0.000 2.085 90 E HA -0.204 4.147 4.350 0.002 0.000 0.194 90 E C 1.969 178.597 176.600 0.046 0.000 0.994 90 E CA 1.909 58.331 56.400 0.037 0.000 0.801 90 E CB -0.357 29.361 29.700 0.030 0.000 0.743 90 E HN 0.882 nan 8.360 nan 0.000 0.453 91 E N 0.085 120.311 120.200 0.044 0.000 2.077 91 E HA -0.231 4.120 4.350 0.002 0.000 0.193 91 E C 1.903 178.545 176.600 0.069 0.000 0.989 91 E CA 1.429 57.859 56.400 0.051 0.000 0.800 91 E CB -0.087 29.635 29.700 0.037 0.000 0.746 91 E HN 0.398 nan 8.360 nan 0.000 0.452 92 E N -0.168 120.074 120.200 0.069 0.000 2.150 92 E HA -0.162 4.189 4.350 0.002 0.000 0.193 92 E C 2.235 178.897 176.600 0.103 0.000 0.985 92 E CA 0.734 57.188 56.400 0.090 0.000 0.814 92 E CB 0.064 29.815 29.700 0.086 0.000 0.752 92 E HN 0.230 nan 8.360 nan 0.000 0.466 93 R N 0.329 120.879 120.500 0.082 0.000 2.066 93 R HA -0.071 4.270 4.340 0.002 0.000 0.232 93 R C 2.421 178.771 176.300 0.084 0.000 1.131 93 R CA 1.004 57.149 56.100 0.076 0.000 0.955 93 R CB -0.320 30.013 30.300 0.056 0.000 0.851 93 R HN 0.161 nan 8.270 nan 0.000 0.432 94 I N 0.897 121.517 120.570 0.084 0.000 2.127 94 I HA -0.329 3.842 4.170 0.002 0.000 0.241 94 I C 2.484 178.683 176.117 0.135 0.000 1.075 94 I CA 1.574 62.928 61.300 0.090 0.000 1.334 94 I CB -0.331 37.719 38.000 0.084 0.000 1.040 94 I HN 0.140 nan 8.210 nan 0.000 0.405 95 R N 0.830 121.451 120.500 0.201 0.000 2.103 95 R HA -0.192 4.149 4.340 0.002 0.000 0.242 95 R C 2.450 178.928 176.300 0.297 0.000 1.142 95 R CA 1.634 57.960 56.100 0.377 0.000 0.960 95 R CB -0.680 29.848 30.300 0.381 0.000 0.858 95 R HN 0.421 nan 8.270 nan 0.000 0.439 96 A N 1.671 124.612 122.820 0.200 0.000 1.858 96 A HA -0.204 4.117 4.320 0.002 0.000 0.216 96 A C 1.638 179.266 177.584 0.074 0.000 1.190 96 A CA 1.862 53.986 52.037 0.145 0.000 0.617 96 A CB -0.470 18.602 19.000 0.121 0.000 0.827 96 A HN 0.172 nan 8.150 nan 0.000 0.443 97 D N 0.112 120.547 120.400 0.057 0.000 2.123 97 D HA -0.137 4.504 4.640 0.002 0.000 0.196 97 D C 1.884 178.174 176.300 -0.017 0.000 0.992 97 D CA 1.233 55.244 54.000 0.018 0.000 0.833 97 D CB -0.361 40.451 40.800 0.021 0.000 0.954 97 D HN 0.547 nan 8.370 nan 0.000 0.455 98 I N 0.384 120.941 120.570 -0.022 0.000 2.113 98 I HA -0.233 3.938 4.170 0.002 0.000 0.238 98 I C 2.435 178.437 176.117 -0.191 0.000 1.070 98 I CA 0.713 61.949 61.300 -0.105 0.000 1.332 98 I CB -0.456 37.468 38.000 -0.126 0.000 1.044 98 I HN -0.096 nan 8.210 nan 0.000 0.402 99 V N 1.001 120.784 119.914 -0.218 0.000 2.332 99 V HA -0.329 3.792 4.120 0.002 0.000 0.248 99 V C 2.534 178.521 176.094 -0.178 0.000 1.055 99 V CA 2.289 64.429 62.300 -0.268 0.000 1.038 99 V CB -0.841 30.892 31.823 -0.151 0.000 0.651 99 V HN 0.525 nan 8.190 nan 0.000 0.450 100 E N 0.428 120.569 120.200 -0.098 0.000 2.058 100 E HA -0.271 4.080 4.350 0.002 0.000 0.194 100 E C 2.117 178.668 176.600 -0.082 0.000 0.997 100 E CA 1.746 58.102 56.400 -0.072 0.000 0.801 100 E CB -0.161 29.518 29.700 -0.035 0.000 0.746 100 E HN 0.654 nan 8.360 nan 0.000 0.450 101 N N 0.217 118.866 118.700 -0.084 0.000 2.142 101 N HA -0.181 4.560 4.740 0.002 0.000 0.186 101 N C 1.960 177.414 175.510 -0.093 0.000 1.023 101 N CA 1.141 54.144 53.050 -0.078 0.000 0.852 101 N CB -0.292 38.153 38.487 -0.069 0.000 0.998 101 N HN 0.180 nan 8.380 nan 0.000 0.424 102 Q N 1.451 121.172 119.800 -0.132 0.000 2.061 102 Q HA -0.047 4.294 4.340 0.002 0.000 0.204 102 Q C 2.039 177.959 176.000 -0.133 0.000 0.984 102 Q CA 1.220 56.931 55.803 -0.152 0.000 0.846 102 Q CB -0.486 28.110 28.738 -0.235 0.000 0.902 102 Q HN 0.089 nan 8.270 nan 0.000 0.421 103 V N 0.337 120.166 119.914 -0.143 0.000 2.287 103 V HA -0.292 3.829 4.120 0.002 0.000 0.248 103 V C 2.319 178.374 176.094 -0.064 0.000 1.053 103 V CA 2.003 64.232 62.300 -0.117 0.000 1.027 103 V CB -0.635 31.112 31.823 -0.127 0.000 0.646 103 V HN 0.467 nan 8.190 nan 0.000 0.447 104 M N 0.430 119.996 119.600 -0.056 0.000 2.086 104 M HA -0.170 4.311 4.480 0.002 0.000 0.261 104 M C 1.683 177.968 176.300 -0.025 0.000 1.067 104 M CA 1.889 57.169 55.300 -0.033 0.000 1.116 104 M CB -0.890 31.688 32.600 -0.036 0.000 1.348 104 M HN 0.308 nan 8.290 nan 0.000 0.407 105 D N 0.118 120.495 120.400 -0.038 0.000 2.106 105 D HA -0.189 4.452 4.640 0.002 0.000 0.191 105 D C 1.658 177.952 176.300 -0.010 0.000 0.997 105 D CA 1.927 55.910 54.000 -0.028 0.000 0.834 105 D CB -0.665 40.108 40.800 -0.045 0.000 0.956 105 D HN 0.607 nan 8.370 nan 0.000 0.448 106 N N -0.074 118.612 118.700 -0.023 0.000 2.223 106 N HA -0.134 4.607 4.740 0.002 0.000 0.185 106 N C 1.848 177.383 175.510 0.041 0.000 1.016 106 N CA 0.540 53.590 53.050 0.000 0.000 0.863 106 N CB 0.062 38.529 38.487 -0.033 0.000 0.983 106 N HN 0.098 nan 8.380 nan 0.000 0.429 107 R N 0.560 121.076 120.500 0.028 0.000 2.075 107 R HA -0.057 4.284 4.340 0.002 0.000 0.232 107 R C 1.683 178.017 176.300 0.057 0.000 1.126 107 R CA 1.165 57.296 56.100 0.053 0.000 0.963 107 R CB -0.006 30.320 30.300 0.043 0.000 0.858 107 R HN 0.124 nan 8.270 nan 0.000 0.435 108 M N 1.048 120.670 119.600 0.038 0.000 2.086 108 M HA -0.150 4.331 4.480 0.002 0.000 0.261 108 M C 2.142 178.470 176.300 0.047 0.000 1.067 108 M CA 1.656 56.975 55.300 0.032 0.000 1.116 108 M CB -1.107 31.503 32.600 0.017 0.000 1.348 108 M HN 0.190 nan 8.290 nan 0.000 0.407 109 Q N -0.274 119.570 119.800 0.074 0.000 2.062 109 Q HA -0.246 4.095 4.340 0.002 0.000 0.209 109 Q C 2.068 178.142 176.000 0.124 0.000 0.996 109 Q CA 1.844 57.737 55.803 0.150 0.000 0.859 109 Q CB -0.478 28.384 28.738 0.208 0.000 0.920 109 Q HN 0.350 nan 8.270 nan 0.000 0.415 110 L N -0.155 121.089 121.223 0.036 0.000 2.156 110 L HA -0.131 4.210 4.340 0.002 0.000 0.208 110 L C 1.819 178.541 176.870 -0.246 0.000 1.095 110 L CA 1.237 55.903 54.840 -0.291 0.000 0.770 110 L CB -0.154 41.802 42.059 -0.171 0.000 0.914 110 L HN 0.234 nan 8.230 nan 0.000 0.439 111 I N -0.856 119.693 120.570 -0.035 0.000 2.353 111 I HA -0.203 3.968 4.170 0.002 0.000 0.248 111 I C 2.405 178.582 176.117 0.100 0.000 1.119 111 I CA 1.175 62.516 61.300 0.067 0.000 1.417 111 I CB -0.889 37.163 38.000 0.086 0.000 1.078 111 I HN 0.316 nan 8.210 nan 0.000 0.421 112 M N -0.328 119.294 119.600 0.036 0.000 2.117 112 M HA -0.216 4.265 4.480 0.002 0.000 0.262 112 M C 2.371 178.696 176.300 0.043 0.000 1.065 112 M CA 1.569 56.904 55.300 0.057 0.000 1.114 112 M CB -0.724 31.905 32.600 0.048 0.000 1.361 112 M HN 0.223 nan 8.290 nan 0.000 0.408 113 L N 0.330 121.519 121.223 -0.058 0.000 1.994 113 L HA -0.167 4.174 4.340 0.002 0.000 0.208 113 L C 2.399 179.283 176.870 0.023 0.000 1.071 113 L CA 1.951 56.753 54.840 -0.064 0.000 0.745 113 L CB -1.011 40.804 42.059 -0.407 0.000 0.892 113 L HN 0.271 nan 8.230 nan 0.000 0.431 114 C N -0.854 118.326 119.300 -0.200 0.000 2.419 114 C HA -0.132 4.329 4.460 0.002 0.000 0.283 114 C C 2.072 176.631 174.990 -0.719 0.000 1.373 114 C CA 0.594 59.278 59.018 -0.557 0.000 1.781 114 C CB -1.435 25.825 27.740 -0.800 0.000 1.886 114 C HN 0.642 nan 8.230 nan 0.000 0.520 115 Y N -0.434 119.754 120.300 -0.188 0.000 2.507 115 Y HA 0.259 4.810 4.550 0.001 0.000 0.254 115 Y C 0.937 176.810 175.900 -0.046 0.000 1.171 115 Y CA -0.141 57.890 58.100 -0.114 0.000 1.238 115 Y CB -0.335 38.075 38.460 -0.082 0.000 1.148 115 Y HN 0.230 nan 8.280 nan 0.000 0.525 116 N N 1.764 120.492 118.700 0.046 0.000 2.444 116 N HA 0.085 4.825 4.740 0.002 0.000 0.271 116 N C -2.035 173.525 175.510 0.083 0.000 1.069 116 N CA -1.834 51.267 53.050 0.084 0.000 0.965 116 N CB 1.727 40.279 38.487 0.108 0.000 1.092 116 N HN -0.068 nan 8.380 nan 0.000 0.476 117 P HA -0.086 nan 4.420 nan 0.000 0.218 117 P C 0.112 177.460 177.300 0.081 0.000 1.148 117 P CA 1.273 64.405 63.100 0.054 0.000 0.822 117 P CB 0.316 32.041 31.700 0.041 0.000 0.784 118 D N -2.022 118.428 120.400 0.084 0.000 2.561 118 D HA 0.050 4.691 4.640 0.002 0.000 0.232 118 D C 1.087 177.434 176.300 0.079 0.000 1.198 118 D CA -0.563 53.479 54.000 0.069 0.000 0.826 118 D CB -0.944 39.880 40.800 0.040 0.000 0.992 118 D HN -0.122 nan 8.370 nan 0.000 0.490 119 F N 1.495 121.432 119.950 -0.021 0.000 2.065 119 F HA -0.220 4.308 4.527 0.001 0.000 0.298 119 F C 1.919 177.713 175.800 -0.011 0.000 1.112 119 F CA 1.664 59.647 58.000 -0.028 0.000 1.212 119 F CB 0.100 39.072 39.000 -0.046 0.000 0.975 119 F HN 0.023 nan 8.300 nan 0.000 0.476 120 E N 0.566 120.656 120.200 -0.185 0.000 2.130 120 E HA -0.239 4.112 4.350 0.002 0.000 0.196 120 E C 2.170 178.620 176.600 -0.250 0.000 0.998 120 E CA 1.549 57.780 56.400 -0.282 0.000 0.806 120 E CB -0.431 29.237 29.700 -0.053 0.000 0.738 120 E HN 0.551 nan 8.360 nan 0.000 0.459 121 K N 0.370 120.684 120.400 -0.143 0.000 2.076 121 K HA -0.097 4.224 4.320 0.002 0.000 0.204 121 K C 2.249 178.787 176.600 -0.103 0.000 1.051 121 K CA 0.637 56.867 56.287 -0.095 0.000 0.949 121 K CB -0.073 32.401 32.500 -0.042 0.000 0.726 121 K HN -0.045 nan 8.250 nan 0.000 0.443 122 Q N 1.943 121.676 119.800 -0.111 0.000 2.050 122 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 122 Q C 1.803 177.757 176.000 -0.078 0.000 0.980 122 Q CA 1.706 57.472 55.803 -0.062 0.000 0.840 122 Q CB -0.254 28.475 28.738 -0.015 0.000 0.898 122 Q HN 0.147 nan 8.270 nan 0.000 0.424 123 K N -0.089 120.151 120.400 -0.265 0.000 2.007 123 K HA -0.235 4.086 4.320 0.002 0.000 0.231 123 K C -0.951 175.628 176.600 -0.034 0.000 1.044 123 K CA 2.838 58.967 56.287 -0.263 0.000 0.996 123 K CB -1.231 30.878 32.500 -0.652 0.000 0.738 123 K HN 0.224 nan 8.250 nan 0.000 0.447 124 P HA -0.238 nan 4.420 nan 0.000 0.217 124 P C 0.875 178.185 177.300 0.017 0.000 1.158 124 P CA 1.727 64.808 63.100 -0.031 0.000 0.887 124 P CB -0.151 31.520 31.700 -0.048 0.000 0.792 125 E N -1.283 118.928 120.200 0.019 0.000 2.085 125 E HA -0.177 4.174 4.350 0.002 0.000 0.194 125 E C 1.959 178.599 176.600 0.066 0.000 0.994 125 E CA 0.919 57.338 56.400 0.031 0.000 0.801 125 E CB -0.976 28.739 29.700 0.025 0.000 0.743 125 E HN 0.287 nan 8.360 nan 0.000 0.453 126 F N 1.151 121.083 119.950 -0.030 0.000 2.186 126 F HA -0.122 4.406 4.527 0.002 0.000 0.299 126 F C 2.174 177.983 175.800 0.016 0.000 1.090 126 F CA 0.834 58.827 58.000 -0.012 0.000 1.307 126 F CB -0.162 38.832 39.000 -0.010 0.000 1.019 126 F HN -0.067 nan 8.300 nan 0.000 0.489 127 L N 0.021 121.382 121.223 0.230 0.000 2.079 127 L HA -0.266 4.075 4.340 0.002 0.000 0.210 127 L C 2.316 179.193 176.870 0.011 0.000 1.081 127 L CA 1.291 56.224 54.840 0.155 0.000 0.752 127 L CB -0.648 41.476 42.059 0.109 0.000 0.896 127 L HN -0.020 nan 8.230 nan 0.000 0.433 128 K N -0.270 120.119 120.400 -0.019 0.000 2.218 128 K HA -0.162 4.159 4.320 0.002 0.000 0.205 128 K C 2.084 178.636 176.600 -0.081 0.000 1.046 128 K CA 1.744 58.008 56.287 -0.039 0.000 0.933 128 K CB -0.884 31.596 32.500 -0.032 0.000 0.728 128 K HN 0.509 nan 8.250 nan 0.000 0.454 129 T N -2.149 112.302 114.554 -0.172 0.000 3.054 129 T HA 0.099 4.450 4.350 0.002 0.000 0.259 129 T C 1.834 176.410 174.700 -0.206 0.000 1.092 129 T CA 0.178 62.146 62.100 -0.220 0.000 1.121 129 T CB -0.261 68.393 68.868 -0.357 0.000 0.912 129 T HN 0.071 nan 8.240 nan 0.000 0.489 130 I N 2.230 122.689 120.570 -0.184 0.000 2.113 130 I HA -0.122 4.049 4.170 0.002 0.000 0.242 130 I C -0.504 175.589 176.117 -0.039 0.000 1.064 130 I CA 1.490 62.732 61.300 -0.097 0.000 1.320 130 I CB -1.631 36.372 38.000 0.005 0.000 1.028 130 I HN 0.243 nan 8.210 nan 0.000 0.406 131 P HA -0.190 nan 4.420 nan 0.000 0.214 131 P C 1.470 178.771 177.300 0.001 0.000 1.163 131 P CA 1.562 64.719 63.100 0.094 0.000 0.889 131 P CB 0.009 31.780 31.700 0.119 0.000 0.790 132 E N -0.001 120.180 120.200 -0.031 0.000 2.049 132 E HA -0.197 4.154 4.350 0.002 0.000 0.198 132 E C 1.938 178.469 176.600 -0.115 0.000 1.007 132 E CA 1.459 57.822 56.400 -0.062 0.000 0.809 132 E CB -0.632 29.032 29.700 -0.060 0.000 0.749 132 E HN 0.214 nan 8.360 nan 0.000 0.450 133 K N -0.412 119.909 120.400 -0.133 0.000 2.020 133 K HA -0.194 4.127 4.320 0.002 0.000 0.212 133 K C 2.072 178.560 176.600 -0.186 0.000 1.050 133 K CA 1.610 57.809 56.287 -0.146 0.000 0.929 133 K CB -0.271 32.145 32.500 -0.141 0.000 0.714 133 K HN 0.151 nan 8.250 nan 0.000 0.443 134 M N 1.327 120.786 119.600 -0.234 0.000 2.082 134 M HA -0.185 4.296 4.480 0.002 0.000 0.258 134 M C 2.074 177.972 176.300 -0.670 0.000 1.069 134 M CA 1.671 56.729 55.300 -0.403 0.000 1.102 134 M CB -0.837 31.526 32.600 -0.395 0.000 1.336 134 M HN -0.019 nan 8.290 nan 0.000 0.404 135 K N 0.132 120.146 120.400 -0.644 0.000 2.032 135 K HA -0.045 4.276 4.320 0.002 0.000 0.209 135 K C 0.779 177.246 176.600 -0.222 0.000 1.048 135 K CA 0.733 56.732 56.287 -0.480 0.000 0.927 135 K CB -0.384 32.035 32.500 -0.136 0.000 0.712 135 K HN 0.230 nan 8.250 nan 0.000 0.441 139 E N 0.735 120.953 120.200 0.030 0.000 2.072 139 E HA -0.056 4.295 4.350 0.002 0.000 0.190 139 E C 1.689 178.321 176.600 0.052 0.000 0.982 139 E CA 1.325 57.749 56.400 0.040 0.000 0.803 139 E CB -0.270 29.463 29.700 0.055 0.000 0.755 139 E HN 0.600 nan 8.360 nan 0.000 0.453 140 F N 1.972 121.907 119.950 -0.025 0.000 2.161 140 F HA -0.194 4.334 4.527 0.001 0.000 0.300 140 F C 2.139 177.907 175.800 -0.054 0.000 1.089 140 F CA 0.950 58.948 58.000 -0.004 0.000 1.282 140 F CB -0.122 38.911 39.000 0.055 0.000 1.010 140 F HN -0.036 nan 8.300 nan 0.000 0.485 141 L N 0.265 121.397 121.223 -0.152 0.000 2.044 141 L HA 0.183 4.524 4.340 0.002 0.000 0.205 141 L C 1.905 178.558 176.870 -0.361 0.000 1.075 141 L CA 1.598 56.153 54.840 -0.474 0.000 0.747 141 L CB -1.167 40.471 42.059 -0.703 0.000 0.903 141 L HN 0.482 nan 8.230 nan 0.000 0.435 142 G N -0.009 108.666 108.800 -0.208 0.000 2.591 142 G HA2 -0.466 3.495 3.960 0.002 0.000 0.298 142 G HA3 -0.466 3.495 3.960 0.002 0.000 0.298 142 G C 0.683 175.487 174.900 -0.160 0.000 1.195 142 G CA 0.668 45.676 45.100 -0.152 0.000 0.989 142 G HN 0.558 nan 8.290 nan 0.000 0.551 143 K N 1.790 122.097 120.400 -0.155 0.000 2.358 143 K HA 0.287 4.608 4.320 0.002 0.000 0.197 143 K C 1.006 177.502 176.600 -0.173 0.000 1.025 143 K CA 0.136 56.339 56.287 -0.140 0.000 1.104 143 K CB 0.065 32.506 32.500 -0.098 0.000 0.855 143 K HN 0.625 nan 8.250 nan 0.000 0.531 144 R N 2.111 122.478 120.500 -0.222 0.000 2.643 144 R HA 0.092 4.433 4.340 0.002 0.000 0.270 144 R C -1.458 174.665 176.300 -0.295 0.000 1.061 144 R CA -1.189 54.778 56.100 -0.221 0.000 1.107 144 R CB 0.272 30.421 30.300 -0.252 0.000 0.999 144 R HN 0.007 nan 8.270 nan 0.000 0.460 145 P HA -0.106 nan 4.420 nan 0.000 0.217 145 P C -0.636 176.028 177.300 -1.060 0.000 1.151 145 P CA 1.250 63.954 63.100 -0.659 0.000 0.828 145 P CB 0.253 31.566 31.700 -0.646 0.000 0.788 146 W N -2.684 118.642 121.300 0.043 0.000 2.864 146 W HA 0.429 5.090 4.660 0.001 0.000 0.343 146 W C 0.937 177.434 176.519 -0.037 0.000 1.109 146 W CA -0.934 56.491 57.345 0.134 0.000 1.192 146 W CB 0.098 29.697 29.460 0.232 0.000 1.426 146 W HN -0.307 nan 8.180 nan 0.000 0.529 147 F N 1.269 121.406 119.950 0.311 0.000 2.202 147 F HA -0.231 4.296 4.527 0.001 0.000 0.301 147 F C 2.185 178.078 175.800 0.156 0.000 1.082 147 F CA 2.293 60.389 58.000 0.161 0.000 1.313 147 F CB -0.549 38.572 39.000 0.202 0.000 1.024 147 F HN 0.522 nan 8.300 nan 0.000 0.495 148 A N -1.143 121.893 122.820 0.361 0.000 2.147 148 A HA 0.559 4.880 4.320 0.002 0.000 0.211 148 A C 1.466 179.135 177.584 0.142 0.000 1.160 148 A CA 1.021 53.203 52.037 0.243 0.000 0.781 148 A CB -0.478 18.665 19.000 0.238 0.000 0.842 148 A HN 0.451 nan 8.150 nan 0.000 0.475 149 G N -0.901 107.997 108.800 0.163 0.000 2.553 149 G HA2 0.127 4.088 3.960 0.002 0.000 0.106 149 G HA3 0.127 4.088 3.960 0.002 0.000 0.106 149 G C -0.690 174.322 174.900 0.187 0.000 1.126 149 G CA 0.337 45.504 45.100 0.111 0.000 1.075 149 G HN -0.078 nan 8.290 nan 0.000 0.472 150 D N 0.922 121.429 120.400 0.177 0.000 2.317 150 D HA 0.113 4.754 4.640 0.002 0.000 0.211 150 D C 1.029 177.554 176.300 0.374 0.000 0.966 150 D CA 1.103 55.238 54.000 0.225 0.000 0.876 150 D CB 0.338 41.216 40.800 0.131 0.000 0.927 150 D HN 0.572 nan 8.370 nan 0.000 0.519 151 K N 0.467 121.049 120.400 0.304 0.000 2.318 151 K HA 0.365 4.686 4.320 0.002 0.000 0.249 151 K C -0.503 176.073 176.600 -0.039 0.000 0.942 151 K CA -0.696 55.680 56.287 0.148 0.000 0.808 151 K CB 2.563 35.108 32.500 0.075 0.000 1.189 151 K HN -0.319 nan 8.250 nan 0.000 0.428 152 V N 3.096 122.671 119.914 -0.565 0.000 2.694 152 V HA 0.028 4.149 4.120 0.002 0.000 0.306 152 V C 0.591 176.637 176.094 -0.079 0.000 1.054 152 V CA 0.711 62.626 62.300 -0.642 0.000 1.161 152 V CB 0.548 31.917 31.823 -0.756 0.000 0.916 152 V HN 1.075 nan 8.190 nan 0.000 0.490 156 D N 0.885 121.523 120.400 0.397 0.000 2.219 156 D HA 0.020 4.661 4.640 0.002 0.000 0.205 156 D C 1.698 178.054 176.300 0.094 0.000 0.970 156 D CA 1.723 56.005 54.000 0.469 0.000 0.851 156 D CB 0.010 41.193 40.800 0.638 0.000 0.943 156 D HN 0.572 nan 8.370 nan 0.000 0.488 157 F N 0.853 120.806 119.950 0.005 0.000 2.293 157 F HA 0.029 4.557 4.527 0.001 0.000 0.297 157 F C 2.385 178.088 175.800 -0.162 0.000 1.089 157 F CA 0.356 58.281 58.000 -0.125 0.000 1.377 157 F CB -0.528 38.489 39.000 0.028 0.000 1.051 157 F HN -0.114 nan 8.300 nan 0.000 0.511 158 L N -0.602 120.677 121.223 0.094 0.000 2.005 158 L HA -0.047 4.294 4.340 0.002 0.000 0.207 158 L C 1.897 178.714 176.870 -0.087 0.000 1.072 158 L CA 0.568 55.405 54.840 -0.004 0.000 0.744 158 L CB -1.113 40.932 42.059 -0.023 0.000 0.895 158 L HN 0.058 nan 8.230 nan 0.000 0.433 162 I N 1.647 122.250 120.570 0.055 0.000 2.252 162 I HA -0.057 4.114 4.170 0.002 0.000 0.245 162 I C 2.259 178.428 176.117 0.087 0.000 1.102 162 I CA 1.057 62.392 61.300 0.059 0.000 1.385 162 I CB -0.742 37.256 38.000 -0.004 0.000 1.064 162 I HN 0.233 nan 8.210 nan 0.000 0.414 163 L N 0.096 121.368 121.223 0.082 0.000 2.093 163 L HA -0.218 4.123 4.340 0.002 0.000 0.208 163 L C 2.242 179.238 176.870 0.209 0.000 1.085 163 L CA 1.487 56.408 54.840 0.135 0.000 0.755 163 L CB -0.679 41.470 42.059 0.151 0.000 0.904 163 L HN 0.195 nan 8.230 nan 0.000 0.435 164 D N -0.103 120.422 120.400 0.208 0.000 2.117 164 D HA -0.151 4.489 4.640 0.002 0.000 0.197 164 D C 1.340 177.796 176.300 0.261 0.000 0.987 164 D CA 0.811 54.964 54.000 0.254 0.000 0.829 164 D CB 0.007 40.939 40.800 0.220 0.000 0.961 164 D HN 0.468 nan 8.370 nan 0.000 0.460 168 I N 0.803 121.426 120.570 0.088 0.000 2.584 168 I HA -0.130 4.041 4.170 0.002 0.000 0.255 168 I C 2.134 178.380 176.117 0.214 0.000 1.145 168 I CA 0.908 62.276 61.300 0.114 0.000 1.462 168 I CB -0.307 37.870 38.000 0.295 0.000 1.102 168 I HN 0.089 nan 8.210 nan 0.000 0.433 169 F N 1.819 121.774 119.950 0.009 0.000 2.163 169 F HA -0.139 4.390 4.527 0.002 0.000 0.297 169 F C 1.556 177.263 175.800 -0.155 0.000 1.094 169 F CA 1.166 58.990 58.000 -0.294 0.000 1.290 169 F CB 0.340 39.116 39.000 -0.373 0.000 1.017 169 F HN -0.057 nan 8.300 nan 0.000 0.483 170 E N 0.490 120.788 120.200 0.164 0.000 3.651 170 E HA 0.268 4.618 4.350 0.002 0.000 0.220 170 E C -2.146 174.539 176.600 0.142 0.000 1.222 170 E CA -2.793 53.678 56.400 0.119 0.000 1.114 170 E CB 0.268 30.098 29.700 0.216 0.000 1.278 170 E HN -0.025 nan 8.360 nan 0.000 0.412 171 P HA -0.208 nan 4.420 nan 0.000 0.221 171 P C 0.416 177.849 177.300 0.222 0.000 1.140 171 P CA 1.127 64.243 63.100 0.027 0.000 0.797 171 P CB 0.350 32.040 31.700 -0.016 0.000 0.756 172 K N -1.433 119.077 120.400 0.182 0.000 2.354 172 K HA 0.043 4.364 4.320 0.002 0.000 0.194 172 K C 1.826 178.542 176.600 0.193 0.000 1.038 172 K CA 0.273 56.661 56.287 0.168 0.000 1.052 172 K CB -1.005 31.554 32.500 0.098 0.000 0.861 172 K HN 0.235 nan 8.250 nan 0.000 0.535 173 C N -0.118 119.326 119.300 0.240 0.000 2.397 173 C HA -0.070 4.391 4.460 0.002 0.000 0.286 173 C C 1.682 176.866 174.990 0.323 0.000 1.308 173 C CA 0.352 59.522 59.018 0.254 0.000 1.805 173 C CB -0.953 26.926 27.740 0.231 0.000 1.952 173 C HN 0.209 nan 8.230 nan 0.000 0.518 174 L N 0.933 122.320 121.223 0.274 0.000 2.556 174 L HA 0.189 4.530 4.340 0.002 0.000 0.226 174 L C 2.041 179.014 176.870 0.172 0.000 1.089 174 L CA 1.184 56.188 54.840 0.273 0.000 0.864 174 L CB -0.728 41.361 42.059 0.051 0.000 1.067 174 L HN 0.246 nan 8.230 nan 0.000 0.477 175 D N 0.669 121.116 120.400 0.079 0.000 2.191 175 D HA -0.232 4.409 4.640 0.002 0.000 0.195 175 D C 1.865 178.067 176.300 -0.163 0.000 1.003 175 D CA 1.602 55.590 54.000 -0.020 0.000 0.867 175 D CB 0.022 40.819 40.800 -0.005 0.000 0.926 175 D HN 0.344 nan 8.370 nan 0.000 0.450 176 A N -0.473 122.107 122.820 -0.400 0.000 2.251 176 A HA 0.166 4.486 4.320 0.002 0.000 0.209 176 A C 0.009 176.908 177.584 -1.141 0.000 1.187 176 A CA -0.167 51.376 52.037 -0.823 0.000 0.823 176 A CB -0.271 18.126 19.000 -1.006 0.000 0.846 176 A HN 0.113 nan 8.150 nan 0.000 0.486 177 F N -1.382 118.572 119.950 0.007 0.000 2.824 177 F HA 0.368 4.896 4.527 0.002 0.000 0.375 177 F C -2.305 173.495 175.800 -0.000 0.000 1.190 177 F CA -2.265 55.738 58.000 0.004 0.000 1.180 177 F CB 1.299 40.307 39.000 0.013 0.000 1.477 177 F HN -0.086 nan 8.300 nan 0.000 0.542 178 P HA -0.133 nan 4.420 nan 0.000 0.219 178 P C 1.340 178.675 177.300 0.058 0.000 1.150 178 P CA 1.291 64.421 63.100 0.051 0.000 0.814 178 P CB 0.191 31.894 31.700 0.006 0.000 0.787 179 N N 0.368 119.105 118.700 0.063 0.000 2.223 179 N HA -0.154 4.587 4.740 0.002 0.000 0.185 179 N C 1.656 177.202 175.510 0.061 0.000 1.016 179 N CA 1.360 54.421 53.050 0.019 0.000 0.863 179 N CB -1.570 36.898 38.487 -0.031 0.000 0.983 179 N HN 0.204 nan 8.380 nan 0.000 0.429 180 L N 0.225 121.518 121.223 0.116 0.000 2.027 180 L HA -0.024 4.317 4.340 0.002 0.000 0.206 180 L C 2.376 179.362 176.870 0.195 0.000 1.074 180 L CA 1.217 56.161 54.840 0.173 0.000 0.745 180 L CB -0.363 41.796 42.059 0.166 0.000 0.898 180 L HN 0.184 nan 8.230 nan 0.000 0.433 181 K N -0.027 120.443 120.400 0.117 0.000 2.097 181 K HA -0.163 4.158 4.320 0.002 0.000 0.206 181 K C 1.565 178.204 176.600 0.065 0.000 1.049 181 K CA 1.343 57.667 56.287 0.062 0.000 0.933 181 K CB -0.202 32.313 32.500 0.026 0.000 0.717 181 K HN 0.380 nan 8.250 nan 0.000 0.442 182 D N 0.662 121.099 120.400 0.062 0.000 2.149 182 D HA -0.137 4.504 4.640 0.002 0.000 0.201 182 D C 1.728 178.037 176.300 0.013 0.000 0.972 182 D CA 0.731 54.742 54.000 0.019 0.000 0.835 182 D CB -0.331 40.460 40.800 -0.015 0.000 0.966 182 D HN 0.115 nan 8.370 nan 0.000 0.476 183 F N 1.977 121.891 119.950 -0.061 0.000 2.095 183 F HA -0.175 4.353 4.527 0.002 0.000 0.298 183 F C 2.102 177.962 175.800 0.099 0.000 1.104 183 F CA 1.208 59.179 58.000 -0.048 0.000 1.232 183 F CB -0.353 38.636 39.000 -0.018 0.000 0.987 183 F HN -0.155 nan 8.300 nan 0.000 0.475 184 L N 0.226 121.458 121.223 0.014 0.000 1.989 184 L HA -0.230 4.111 4.340 0.002 0.000 0.211 184 L C 2.909 179.773 176.870 -0.010 0.000 1.071 184 L CA 1.383 56.218 54.840 -0.007 0.000 0.749 184 L CB -1.421 40.704 42.059 0.110 0.000 0.890 184 L HN 0.294 nan 8.230 nan 0.000 0.431 185 A N 0.109 122.930 122.820 0.001 0.000 1.865 185 A HA -0.272 4.049 4.320 0.002 0.000 0.217 185 A C 2.411 179.984 177.584 -0.017 0.000 1.191 185 A CA 2.028 54.068 52.037 0.004 0.000 0.623 185 A CB -0.658 18.343 19.000 0.002 0.000 0.826 185 A HN 0.347 nan 8.150 nan 0.000 0.444 186 R N -1.720 118.746 120.500 -0.057 0.000 2.091 186 R HA -0.174 4.167 4.340 0.002 0.000 0.238 186 R C 1.967 178.300 176.300 0.056 0.000 1.136 186 R CA 1.983 58.055 56.100 -0.048 0.000 0.959 186 R CB -0.493 29.692 30.300 -0.192 0.000 0.856 186 R HN 0.519 nan 8.270 nan 0.000 0.437 187 F N 1.563 121.395 119.950 -0.198 0.000 2.102 187 F HA -0.123 4.405 4.527 0.002 0.000 0.298 187 F C 1.757 177.480 175.800 -0.127 0.000 1.105 187 F CA 1.806 59.719 58.000 -0.146 0.000 1.239 187 F CB -0.069 38.660 39.000 -0.451 0.000 0.991 187 F HN 0.083 nan 8.300 nan 0.000 0.474 188 E N -0.174 120.034 120.200 0.013 0.000 2.333 188 E HA -0.125 4.226 4.350 0.002 0.000 0.198 188 E C 2.362 178.890 176.600 -0.119 0.000 1.007 188 E CA 0.657 57.027 56.400 -0.050 0.000 0.845 188 E CB -0.484 29.245 29.700 0.049 0.000 0.766 188 E HN 0.624 nan 8.360 nan 0.000 0.507 189 G N 1.461 110.203 108.800 -0.097 0.000 2.424 189 G HA2 -0.146 3.815 3.960 0.002 0.000 0.214 189 G HA3 -0.146 3.815 3.960 0.002 0.000 0.214 189 G C 0.573 175.401 174.900 -0.119 0.000 1.202 189 G CA -0.186 44.871 45.100 -0.072 0.000 0.793 189 G HN 0.124 nan 8.290 nan 0.000 0.534 190 L N 1.240 122.360 121.223 -0.172 0.000 3.184 190 L HA -0.176 4.165 4.340 0.002 0.000 0.341 190 L C 1.713 178.481 176.870 -0.171 0.000 1.112 190 L CA -0.534 54.182 54.840 -0.208 0.000 0.842 190 L CB -0.061 41.762 42.059 -0.393 0.000 1.260 190 L HN 0.116 nan 8.230 nan 0.000 0.573 191 K N 3.816 124.154 120.400 -0.104 0.000 2.044 191 K HA -0.240 4.081 4.320 0.002 0.000 0.224 191 K C 1.555 178.104 176.600 -0.085 0.000 1.056 191 K CA 1.935 58.177 56.287 -0.076 0.000 0.962 191 K CB -0.325 32.144 32.500 -0.052 0.000 0.730 191 K HN 0.549 nan 8.250 nan 0.000 0.453 192 K N 0.321 120.664 120.400 -0.094 0.000 2.515 192 K HA -0.026 4.295 4.320 0.002 0.000 0.196 192 K C 1.934 178.472 176.600 -0.104 0.000 1.038 192 K CA 0.598 56.836 56.287 -0.083 0.000 0.967 192 K CB -0.033 32.424 32.500 -0.070 0.000 0.780 192 K HN 0.146 nan 8.250 nan 0.000 0.483 193 I N 0.799 121.269 120.570 -0.168 0.000 2.364 193 I HA -0.164 4.007 4.170 0.002 0.000 0.241 193 I C 2.423 178.467 176.117 -0.122 0.000 1.082 193 I CA 1.072 62.245 61.300 -0.212 0.000 1.401 193 I CB -1.466 36.248 38.000 -0.476 0.000 1.126 193 I HN 0.064 nan 8.210 nan 0.000 0.429 194 S N 2.109 117.742 115.700 -0.111 0.000 2.374 194 S HA -0.097 4.374 4.470 0.002 0.000 0.227 194 S C 1.574 176.152 174.600 -0.036 0.000 1.037 194 S CA 0.685 58.851 58.200 -0.058 0.000 1.024 194 S CB -1.093 62.078 63.200 -0.047 0.000 0.861 194 S HN 0.449 nan 8.310 nan 0.000 0.456 198 K N 1.270 121.678 120.400 0.013 0.000 2.148 198 K HA 0.057 4.378 4.320 0.002 0.000 0.204 198 K C 1.064 177.671 176.600 0.012 0.000 1.050 198 K CA 1.190 57.484 56.287 0.012 0.000 0.942 198 K CB -0.317 32.186 32.500 0.004 0.000 0.724 198 K HN 0.506 nan 8.250 nan 0.000 0.446 199 S N 0.531 116.238 115.700 0.011 0.000 2.553 199 S HA -0.068 4.402 4.470 0.002 0.000 0.271 199 S C 1.154 175.762 174.600 0.013 0.000 1.362 199 S CA 0.128 58.334 58.200 0.011 0.000 1.010 199 S CB 1.031 64.237 63.200 0.010 0.000 0.865 199 S HN 0.127 nan 8.310 nan 0.000 0.543 200 S N 1.617 117.323 115.700 0.010 0.000 2.496 200 S HA 0.100 4.571 4.470 0.002 0.000 0.224 200 S C 1.008 175.615 174.600 0.011 0.000 0.996 200 S CA 0.027 58.233 58.200 0.010 0.000 0.927 200 S CB -0.310 62.894 63.200 0.007 0.000 0.774 200 S HN 0.789 nan 8.310 nan 0.000 0.524 204 S N 0.641 116.296 115.700 -0.075 0.000 2.362 204 S HA 0.035 4.506 4.470 0.002 0.000 0.221 204 S C 0.823 175.271 174.600 -0.252 0.000 1.032 204 S CA 0.615 58.728 58.200 -0.144 0.000 0.973 204 S CB 0.075 63.262 63.200 -0.022 0.000 0.849 204 S HN 0.641 nan 8.310 nan 0.000 0.465 205 T N 4.003 118.454 114.554 -0.172 0.000 2.895 205 T HA 0.635 4.986 4.350 0.002 0.000 0.283 205 T C -2.675 171.906 174.700 -0.198 0.000 1.014 205 T CA -1.234 60.747 62.100 -0.198 0.000 1.037 205 T CB 2.016 70.797 68.868 -0.144 0.000 1.006 205 T HN 0.153 nan 8.240 nan 0.000 0.468 206 P HA 0.577 nan 4.420 nan 0.000 0.293 206 P C 0.273 177.256 177.300 -0.529 0.000 1.303 206 P CA -0.797 62.052 63.100 -0.417 0.000 0.972 206 P CB 1.096 32.525 31.700 -0.451 0.000 1.377 207 I N -0.979 119.025 120.570 -0.943 0.000 2.353 207 I HA -0.006 4.165 4.170 0.002 0.000 0.248 207 I C 0.930 176.739 176.117 -0.514 0.000 1.119 207 I CA 1.358 62.200 61.300 -0.764 0.000 1.417 207 I CB -1.173 36.361 38.000 -0.777 0.000 1.078 207 I HN 0.198 nan 8.210 nan 0.000 0.421 208 F N -0.284 119.694 119.950 0.047 0.000 2.532 208 F HA 0.758 5.286 4.527 0.001 0.000 0.321 208 F C 0.717 176.507 175.800 -0.016 0.000 1.089 208 F CA -1.260 56.798 58.000 0.097 0.000 0.926 208 F CB 0.580 39.718 39.000 0.229 0.000 1.168 208 F HN -0.123 nan 8.300 nan 0.000 0.459 209 S N 1.941 117.742 115.700 0.168 0.000 3.006 209 S HA 0.393 4.864 4.470 0.002 0.000 0.225 209 S C 1.129 175.741 174.600 0.020 0.000 1.097 209 S CA -0.565 57.657 58.200 0.036 0.000 1.260 209 S CB 0.075 63.265 63.200 -0.017 0.000 1.085 209 S HN 0.671 nan 8.310 nan 0.000 0.568 210 K N 1.454 121.840 120.400 -0.023 0.000 2.512 210 K HA -0.268 4.053 4.320 0.002 0.000 0.227 210 K C 1.895 178.464 176.600 -0.051 0.000 0.699 210 K CA 1.836 58.096 56.287 -0.046 0.000 0.890 210 K CB -2.078 30.390 32.500 -0.054 0.000 0.354 210 K HN 0.469 nan 8.250 nan 0.000 0.998 211 L N 0.739 121.961 121.223 -0.003 0.000 2.255 211 L HA -0.295 4.046 4.340 0.002 0.000 0.236 211 L C 1.573 178.272 176.870 -0.286 0.000 1.129 211 L CA 2.006 56.847 54.840 0.001 0.000 0.853 211 L CB -2.450 39.776 42.059 0.278 0.000 0.942 211 L HN 0.640 nan 8.230 nan 0.000 0.451 212 A N 0.360 122.869 122.820 -0.519 0.000 2.602 212 A HA -0.133 4.188 4.320 0.002 0.000 0.256 212 A C 1.460 178.620 177.584 -0.705 0.000 0.956 212 A CA 0.565 52.016 52.037 -0.977 0.000 0.878 212 A CB -0.030 18.745 19.000 -0.376 0.000 0.834 212 A HN 0.540 nan 8.150 nan 0.000 0.473 213 Q N 0.456 119.726 119.800 -0.883 0.000 2.172 213 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 213 Q C 0.202 175.708 176.000 -0.822 0.000 0.964 213 Q CA 1.313 56.644 55.803 -0.787 0.000 0.855 213 Q CB 0.060 28.220 28.738 -0.964 0.000 0.918 213 Q HN 0.835 nan 8.270 nan 0.000 0.444 214 W N 0.311 120.981 121.300 -1.050 0.000 2.587 214 W HA 0.458 5.119 4.660 0.002 0.000 0.324 214 W C -0.595 175.752 176.519 -0.286 0.000 1.008 214 W CA -0.487 56.488 57.345 -0.616 0.000 1.265 214 W CB 1.156 30.326 29.460 -0.483 0.000 1.328 214 W HN -0.069 nan 8.180 nan 0.000 0.432 215 S N 4.509 119.702 115.700 -0.845 0.000 4.082 215 S HA -0.227 4.244 4.470 0.002 0.000 0.509 215 S C 0.479 174.980 174.600 -0.164 0.000 0.790 215 S CA 0.812 58.689 58.200 -0.538 0.000 1.296 215 S CB -1.702 61.266 63.200 -0.386 0.000 0.793 215 S HN 0.864 nan 8.310 nan 0.000 0.660 216 N N 0.662 119.222 118.700 -0.234 0.000 2.314 216 N HA 0.109 4.850 4.740 0.002 0.000 0.200 216 N C 0.355 175.794 175.510 -0.117 0.000 1.135 216 N CA -0.515 52.439 53.050 -0.159 0.000 0.835 216 N CB 0.327 38.706 38.487 -0.180 0.000 0.989 216 N HN 0.507 nan 8.380 nan 0.000 0.478 217 K N 0.000 120.322 120.400 -0.130 0.000 2.780 217 K HA 0.000 4.321 4.320 0.002 0.000 0.191 217 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 217 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543