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 3drx_1_C DATA FIRST_RESID 35 DATA SEQUENCE LAQRPGSVSK WVRLNVGGTY FLTTRQTLcR DPKSFLYRLc QADPDLDSDK DATA SEQUENCE DETGAYLIDR DPTYFGPVLN YLRHGKLVIN KDLAEEGVLE EAEFYNITSL DATA SEQUENCE IKLVKDKIRE RDSKTSQVPV KHVYRVLQCQ EEELTQMVST MSDGWKFEQL DATA SEQUENCE VSIGSSYNYG NEDQAEFLCV VSKELHN 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.914 176.870 0.073 0.000 1.165 35 L CA 0.000 54.893 54.840 0.088 0.000 0.813 35 L CB 0.000 42.114 42.059 0.091 0.000 0.961 36 A N 0.821 123.695 122.820 0.090 0.000 2.272 36 A HA -0.046 4.274 4.320 -0.000 0.000 0.213 36 A C 0.659 178.269 177.584 0.043 0.000 1.183 36 A CA 0.875 52.951 52.037 0.065 0.000 0.719 36 A CB -0.587 18.461 19.000 0.080 0.000 0.771 36 A HN 0.585 nan 8.150 nan 0.000 0.484 37 Q N -0.379 119.448 119.800 0.044 0.000 2.274 37 Q HA 0.482 4.822 4.340 -0.000 0.000 0.260 37 Q C -0.758 175.256 176.000 0.023 0.000 0.974 37 Q CA -1.206 54.610 55.803 0.023 0.000 0.876 37 Q CB 1.202 29.947 28.738 0.011 0.000 1.297 37 Q HN 0.258 nan 8.270 nan 0.000 0.446 38 R N 2.041 122.549 120.500 0.013 0.000 2.570 38 R HA 0.134 4.474 4.340 -0.000 0.000 0.277 38 R C -2.289 174.019 176.300 0.013 0.000 1.039 38 R CA -1.519 54.588 56.100 0.012 0.000 1.065 38 R CB -0.767 29.537 30.300 0.006 0.000 0.964 38 R HN 0.371 nan 8.270 nan 0.000 0.428 39 P HA -0.071 nan 4.420 nan 0.000 0.252 39 P C 0.089 177.398 177.300 0.014 0.000 1.126 39 P CA 1.371 64.481 63.100 0.016 0.000 0.777 39 P CB -0.008 31.700 31.700 0.013 0.000 0.711 40 G N 1.594 110.404 108.800 0.018 0.000 2.545 40 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.279 40 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.279 40 G C -0.072 174.834 174.900 0.010 0.000 1.131 40 G CA -0.070 45.038 45.100 0.015 0.000 1.100 40 G HN 0.753 nan 8.290 nan 0.000 0.525 41 S N -0.795 114.912 115.700 0.012 0.000 2.521 41 S HA 0.719 5.189 4.470 -0.000 0.000 0.295 41 S C 0.486 175.084 174.600 -0.004 0.000 1.098 41 S CA -0.049 58.152 58.200 0.001 0.000 0.999 41 S CB 1.716 64.915 63.200 -0.002 0.000 1.034 41 S HN 1.728 nan 8.310 nan 0.000 0.483 42 V N 3.087 122.989 119.914 -0.018 0.000 2.485 42 V HA 0.579 4.699 4.120 -0.000 0.000 0.287 42 V C 0.286 176.340 176.094 -0.066 0.000 1.022 42 V CA -0.090 62.192 62.300 -0.030 0.000 1.067 42 V CB 0.399 32.202 31.823 -0.032 0.000 0.967 42 V HN 0.707 nan 8.190 nan 0.000 0.479 43 S N 4.039 119.694 115.700 -0.076 0.000 2.680 43 S HA 0.376 4.846 4.470 -0.000 0.000 0.262 43 S C -0.777 173.694 174.600 -0.215 0.000 1.138 43 S CA -0.749 57.336 58.200 -0.191 0.000 1.072 43 S CB 0.838 63.927 63.200 -0.186 0.000 1.097 43 S HN 0.840 nan 8.310 nan 0.000 0.468 44 K N 3.939 124.181 120.400 -0.264 0.000 2.389 44 K HA 0.287 4.607 4.320 -0.000 0.000 0.261 44 K C -1.281 175.220 176.600 -0.164 0.000 1.014 44 K CA -0.404 55.808 56.287 -0.124 0.000 0.920 44 K CB 0.710 33.180 32.500 -0.050 0.000 1.149 44 K HN 0.564 nan 8.250 nan 0.000 0.444 45 W N 2.876 124.197 121.300 0.034 0.000 2.237 45 W HA 0.312 4.972 4.660 -0.000 0.000 0.335 45 W C 0.259 176.815 176.519 0.062 0.000 1.230 45 W CA -0.486 56.886 57.345 0.045 0.000 1.253 45 W CB 0.958 30.441 29.460 0.038 0.000 1.129 45 W HN 0.130 nan 8.180 nan 0.000 0.590 46 V N 0.668 120.785 119.914 0.338 0.000 2.888 46 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 46 V C -0.731 175.531 176.094 0.281 0.000 1.114 46 V CA -1.892 60.567 62.300 0.265 0.000 0.940 46 V CB 1.852 33.837 31.823 0.271 0.000 1.021 46 V HN 0.538 nan 8.190 nan 0.000 0.426 47 R N 2.719 123.352 120.500 0.223 0.000 2.387 47 R HA 0.760 5.100 4.340 -0.000 0.000 0.314 47 R C -1.200 175.255 176.300 0.258 0.000 0.958 47 R CA -0.530 55.722 56.100 0.252 0.000 0.846 47 R CB 1.844 32.283 30.300 0.232 0.000 1.147 47 R HN 0.725 nan 8.270 nan 0.000 0.447 48 L N 2.795 124.197 121.223 0.298 0.000 2.282 48 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 48 L C 0.016 176.967 176.870 0.136 0.000 1.033 48 L CA -0.778 54.202 54.840 0.233 0.000 0.807 48 L CB 1.309 43.486 42.059 0.198 0.000 1.209 48 L HN 0.503 nan 8.230 nan 0.000 0.423 49 N N 3.579 122.258 118.700 -0.035 0.000 2.801 49 N HA 0.145 4.885 4.740 -0.000 0.000 0.235 49 N C -0.935 174.492 175.510 -0.139 0.000 1.069 49 N CA -0.364 52.505 53.050 -0.302 0.000 0.946 49 N CB 0.966 39.130 38.487 -0.539 0.000 1.212 49 N HN 0.273 nan 8.380 nan 0.000 0.509 50 V N 2.528 122.412 119.914 -0.049 0.000 2.370 50 V HA 0.294 4.414 4.120 -0.000 0.000 0.257 50 V C 1.507 177.587 176.094 -0.023 0.000 1.064 50 V CA -0.123 62.133 62.300 -0.073 0.000 0.975 50 V CB 0.165 31.868 31.823 -0.199 0.000 1.067 50 V HN 0.788 nan 8.190 nan 0.000 0.485 51 G N 4.029 112.800 108.800 -0.048 0.000 2.321 51 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.287 51 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.287 51 G C 1.063 175.949 174.900 -0.023 0.000 1.018 51 G CA 0.728 45.808 45.100 -0.033 0.000 0.855 51 G HN 2.044 nan 8.290 nan 0.000 0.507 52 G N -3.219 105.542 108.800 -0.065 0.000 2.255 52 G HA2 0.034 3.994 3.960 -0.000 0.000 0.196 52 G HA3 0.034 3.994 3.960 -0.000 0.000 0.196 52 G C 0.180 175.052 174.900 -0.046 0.000 0.998 52 G CA 0.439 45.509 45.100 -0.050 0.000 0.656 52 G HN 1.457 nan 8.290 nan 0.000 0.490 53 T N 0.965 115.490 114.554 -0.049 0.000 2.829 53 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 53 T C -0.680 173.968 174.700 -0.087 0.000 0.999 53 T CA -0.282 61.811 62.100 -0.012 0.000 0.983 53 T CB 1.504 70.379 68.868 0.012 0.000 0.968 53 T HN 0.216 nan 8.240 nan 0.000 0.446 54 Y N 1.389 121.628 120.300 -0.102 0.000 2.320 54 Y HA 0.585 5.135 4.550 -0.000 0.000 0.324 54 Y C -0.209 175.575 175.900 -0.193 0.000 1.190 54 Y CA -0.660 57.419 58.100 -0.034 0.000 1.215 54 Y CB 0.893 39.337 38.460 -0.027 0.000 1.221 54 Y HN 0.532 nan 8.280 nan 0.000 0.486 55 F N 2.421 122.508 119.950 0.228 0.000 2.569 55 F HA 0.407 4.934 4.527 -0.000 0.000 0.312 55 F C -0.964 174.970 175.800 0.224 0.000 1.109 55 F CA -0.940 57.196 58.000 0.226 0.000 0.919 55 F CB 1.570 40.745 39.000 0.292 0.000 1.211 55 F HN 0.211 nan 8.300 nan 0.000 0.446 56 L N 2.778 124.214 121.223 0.354 0.000 2.307 56 L HA 0.823 5.163 4.340 -0.000 0.000 0.282 56 L C -0.165 176.927 176.870 0.369 0.000 1.051 56 L CA 0.482 55.512 54.840 0.317 0.000 0.804 56 L CB 1.491 43.670 42.059 0.200 0.000 1.197 56 L HN 0.727 nan 8.230 nan 0.000 0.431 57 T N 1.605 116.396 114.554 0.395 0.000 2.665 57 T HA 0.661 5.011 4.350 -0.000 0.000 0.303 57 T C -1.190 173.642 174.700 0.220 0.000 1.334 57 T CA 0.146 62.422 62.100 0.292 0.000 1.011 57 T CB 1.243 70.222 68.868 0.185 0.000 1.573 57 T HN 0.834 nan 8.240 nan 0.000 0.492 58 T N -0.244 114.295 114.554 -0.025 0.000 2.887 58 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 58 T C 1.070 175.699 174.700 -0.119 0.000 1.021 58 T CA -0.904 61.066 62.100 -0.216 0.000 1.000 58 T CB 1.765 70.311 68.868 -0.538 0.000 1.034 58 T HN 0.625 nan 8.240 nan 0.000 0.467 59 R N 0.473 120.909 120.500 -0.107 0.000 2.117 59 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 59 R C 2.383 178.623 176.300 -0.101 0.000 1.143 59 R CA 1.891 57.945 56.100 -0.076 0.000 0.968 59 R CB -0.458 29.802 30.300 -0.067 0.000 0.863 59 R HN 0.815 nan 8.270 nan 0.000 0.444 60 Q N 0.881 120.602 119.800 -0.132 0.000 2.062 60 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 60 Q C 1.693 177.639 176.000 -0.089 0.000 0.996 60 Q CA 2.929 58.663 55.803 -0.115 0.000 0.859 60 Q CB -0.484 28.166 28.738 -0.147 0.000 0.920 60 Q HN 0.309 nan 8.270 nan 0.000 0.415 61 T N 0.771 115.266 114.554 -0.098 0.000 2.833 61 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 61 T C 1.087 175.750 174.700 -0.061 0.000 1.054 61 T CA 1.251 63.300 62.100 -0.084 0.000 1.135 61 T CB -0.169 68.648 68.868 -0.085 0.000 0.869 61 T HN 0.292 nan 8.240 nan 0.000 0.466 62 L N 0.919 122.114 121.223 -0.047 0.000 2.862 62 L HA 0.234 4.574 4.340 -0.000 0.000 0.240 62 L C 0.667 177.558 176.870 0.036 0.000 1.283 62 L CA -0.330 54.495 54.840 -0.025 0.000 1.117 62 L CB -0.447 41.590 42.059 -0.037 0.000 1.444 62 L HN 0.347 nan 8.230 nan 0.000 0.456 63 c N -1.858 116.783 118.600 0.069 0.000 3.642 63 c HA 0.137 4.707 4.570 -0.000 0.000 0.305 63 c C 2.435 176.630 174.090 0.175 0.000 1.492 63 c CA -0.544 55.924 56.329 0.231 0.000 1.809 63 c CB 0.050 42.637 42.510 0.127 0.000 2.639 63 c HN 0.568 nan 8.230 nan 0.000 0.672 64 R N 2.477 123.011 120.500 0.057 0.000 2.117 64 R HA -0.102 4.238 4.340 -0.000 0.000 0.243 64 R C 0.103 176.399 176.300 -0.006 0.000 1.143 64 R CA 1.734 57.833 56.100 -0.002 0.000 0.968 64 R CB -0.242 30.027 30.300 -0.051 0.000 0.863 64 R HN 0.420 nan 8.270 nan 0.000 0.444 65 D N -1.534 118.863 120.400 -0.005 0.000 2.375 65 D HA 0.237 4.877 4.640 -0.000 0.000 0.259 65 D C -2.253 173.913 176.300 -0.224 0.000 1.235 65 D CA -2.353 51.604 54.000 -0.073 0.000 0.924 65 D CB 1.641 42.434 40.800 -0.011 0.000 1.143 65 D HN -0.092 nan 8.370 nan 0.000 0.529 66 P HA -0.069 nan 4.420 nan 0.000 0.234 66 P C 0.589 177.527 177.300 -0.604 0.000 1.162 66 P CA 0.904 63.243 63.100 -1.268 0.000 0.759 66 P CB 0.400 31.506 31.700 -0.991 0.000 0.813 67 K N -1.531 118.700 120.400 -0.281 0.000 2.284 67 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 67 K C 1.107 177.675 176.600 -0.052 0.000 1.048 67 K CA 0.140 56.347 56.287 -0.133 0.000 0.987 67 K CB -0.059 32.387 32.500 -0.091 0.000 0.800 67 K HN -0.022 nan 8.250 nan 0.000 0.486 68 S N 0.203 115.877 115.700 -0.043 0.000 2.580 68 S HA 0.057 4.526 4.470 -0.000 0.000 0.274 68 S C 0.973 175.593 174.600 0.033 0.000 1.329 68 S CA -0.744 57.449 58.200 -0.012 0.000 1.036 68 S CB 0.317 63.487 63.200 -0.051 0.000 0.919 68 S HN 0.295 nan 8.310 nan 0.000 0.515 69 F N 3.888 123.861 119.950 0.037 0.000 2.365 69 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 69 F C 1.310 177.152 175.800 0.070 0.000 1.090 69 F CA 0.770 58.787 58.000 0.028 0.000 1.408 69 F CB -0.673 38.297 39.000 -0.052 0.000 1.060 69 F HN 0.504 nan 8.300 nan 0.000 0.534 70 L N -0.624 120.231 121.223 -0.614 0.000 2.261 70 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 70 L C 2.334 179.163 176.870 -0.067 0.000 1.114 70 L CA 1.234 55.848 54.840 -0.377 0.000 0.777 70 L CB -1.004 40.852 42.059 -0.338 0.000 0.910 70 L HN 0.256 nan 8.230 nan 0.000 0.440 71 Y N 1.075 121.308 120.300 -0.112 0.000 2.403 71 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 71 Y C 2.371 178.251 175.900 -0.034 0.000 1.143 71 Y CA 1.137 59.202 58.100 -0.058 0.000 1.257 71 Y CB -0.224 38.215 38.460 -0.036 0.000 0.984 71 Y HN 0.043 nan 8.280 nan 0.000 0.550 72 R N -0.766 119.745 120.500 0.018 0.000 2.377 72 R HA -0.112 4.228 4.340 -0.000 0.000 0.207 72 R C 0.840 177.056 176.300 -0.141 0.000 1.075 72 R CA 0.753 56.825 56.100 -0.046 0.000 1.035 72 R CB -0.195 30.121 30.300 0.027 0.000 0.857 72 R HN 0.245 nan 8.270 nan 0.000 0.475 73 L N -1.495 119.625 121.223 -0.170 0.000 2.766 73 L HA 0.076 4.416 4.340 -0.000 0.000 0.242 73 L C 1.700 178.473 176.870 -0.163 0.000 1.136 73 L CA 0.352 55.104 54.840 -0.146 0.000 0.933 73 L CB -0.115 41.881 42.059 -0.105 0.000 1.241 73 L HN 0.201 nan 8.230 nan 0.000 0.522 74 c N 0.454 118.864 118.600 -0.317 0.000 2.401 74 c HA -0.151 4.419 4.570 -0.000 0.000 0.276 74 c C 1.685 175.628 174.090 -0.244 0.000 1.233 74 c CA 0.815 56.919 56.329 -0.376 0.000 1.753 74 c CB -0.686 41.294 42.510 -0.884 0.000 2.029 74 c HN 0.626 nan 8.230 nan 0.000 0.478 75 Q N -0.229 119.437 119.800 -0.223 0.000 2.205 75 Q HA 0.562 4.902 4.340 -0.000 0.000 0.249 75 Q C -0.185 175.777 176.000 -0.064 0.000 0.948 75 Q CA -0.050 55.679 55.803 -0.122 0.000 0.895 75 Q CB 1.512 30.187 28.738 -0.105 0.000 1.249 75 Q HN 0.289 nan 8.270 nan 0.000 0.458 76 A N 2.246 125.049 122.820 -0.029 0.000 2.958 76 A HA 0.039 4.359 4.320 -0.000 0.000 0.247 76 A C -0.183 177.412 177.584 0.018 0.000 1.679 76 A CA -0.224 51.819 52.037 0.010 0.000 1.345 76 A CB -1.098 17.911 19.000 0.014 0.000 1.013 76 A HN 0.772 nan 8.150 nan 0.000 0.641 77 D N 1.797 122.202 120.400 0.007 0.000 2.661 77 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 77 D C -0.573 175.748 176.300 0.035 0.000 1.196 77 D CA -0.870 53.137 54.000 0.011 0.000 0.881 77 D CB 0.868 41.668 40.800 -0.000 0.000 1.141 77 D HN 0.287 nan 8.370 nan 0.000 0.530 78 P HA -0.107 nan 4.420 nan 0.000 0.216 78 P C 0.324 177.646 177.300 0.037 0.000 1.153 78 P CA 0.978 64.097 63.100 0.032 0.000 0.844 78 P CB 0.122 31.835 31.700 0.022 0.000 0.787 79 D N -0.976 119.443 120.400 0.031 0.000 2.587 79 D HA 0.047 4.687 4.640 -0.000 0.000 0.233 79 D C 1.457 177.779 176.300 0.037 0.000 1.213 79 D CA -0.535 53.485 54.000 0.032 0.000 0.827 79 D CB -0.615 40.199 40.800 0.023 0.000 1.006 79 D HN 0.032 nan 8.370 nan 0.000 0.490 80 L N 1.186 122.438 121.223 0.049 0.000 1.938 80 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 80 L C 0.263 177.173 176.870 0.067 0.000 1.085 80 L CA 1.625 56.495 54.840 0.051 0.000 0.760 80 L CB -0.475 41.622 42.059 0.063 0.000 0.888 80 L HN 0.128 nan 8.230 nan 0.000 0.433 81 D N 0.503 120.969 120.400 0.110 0.000 3.133 81 D HA -0.161 4.479 4.640 -0.000 0.000 0.239 81 D C -0.792 175.582 176.300 0.123 0.000 1.136 81 D CA 0.667 54.740 54.000 0.121 0.000 0.898 81 D CB -0.845 40.000 40.800 0.076 0.000 0.959 81 D HN 0.389 nan 8.370 nan 0.000 0.415 82 S N 1.661 117.477 115.700 0.193 0.000 2.525 82 S HA 0.259 4.729 4.470 -0.000 0.000 0.278 82 S C -0.327 174.427 174.600 0.257 0.000 1.234 82 S CA -0.903 57.393 58.200 0.160 0.000 1.058 82 S CB 1.202 64.414 63.200 0.021 0.000 0.983 82 S HN 0.224 nan 8.310 nan 0.000 0.495 83 D N 3.137 123.634 120.400 0.161 0.000 2.662 83 D HA 0.024 4.664 4.640 -0.000 0.000 0.237 83 D C 0.135 176.542 176.300 0.179 0.000 1.154 83 D CA 1.043 55.125 54.000 0.136 0.000 0.861 83 D CB 0.097 40.949 40.800 0.087 0.000 1.146 83 D HN 0.344 nan 8.370 nan 0.000 0.518 84 K N 1.897 122.365 120.400 0.114 0.000 2.258 84 K HA 0.418 4.738 4.320 -0.000 0.000 0.236 84 K C -0.084 176.539 176.600 0.039 0.000 1.008 84 K CA -1.076 55.238 56.287 0.046 0.000 0.869 84 K CB 1.195 33.662 32.500 -0.054 0.000 1.171 84 K HN 0.368 nan 8.250 nan 0.000 0.447 85 D N -0.586 119.836 120.400 0.037 0.000 2.549 85 D HA -0.010 4.630 4.640 -0.000 0.000 0.270 85 D C 0.844 177.172 176.300 0.045 0.000 1.181 85 D CA -0.544 53.488 54.000 0.054 0.000 1.070 85 D CB 0.181 41.034 40.800 0.088 0.000 1.154 85 D HN 0.678 nan 8.370 nan 0.000 0.602 86 E N -0.484 119.745 120.200 0.049 0.000 2.113 86 E HA -0.337 4.013 4.350 -0.000 0.000 0.210 86 E C 1.089 177.703 176.600 0.024 0.000 1.040 86 E CA 2.183 58.602 56.400 0.032 0.000 0.847 86 E CB -1.222 28.497 29.700 0.032 0.000 0.755 86 E HN 0.608 nan 8.360 nan 0.000 0.459 87 T N -2.435 112.145 114.554 0.044 0.000 3.272 87 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 87 T C 1.239 175.951 174.700 0.020 0.000 1.082 87 T CA 0.117 62.231 62.100 0.023 0.000 0.968 87 T CB 0.226 69.098 68.868 0.008 0.000 1.015 87 T HN 0.555 nan 8.240 nan 0.000 0.563 88 G N 0.946 109.746 108.800 -0.000 0.000 2.225 88 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.267 88 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.267 88 G C 0.176 174.993 174.900 -0.139 0.000 1.024 88 G CA -0.166 44.892 45.100 -0.071 0.000 0.784 88 G HN 1.197 nan 8.290 nan 0.000 0.507 89 A N -0.319 122.482 122.820 -0.031 0.000 2.290 89 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 89 A C 0.092 177.647 177.584 -0.048 0.000 1.202 89 A CA -0.751 51.275 52.037 -0.018 0.000 0.837 89 A CB 0.561 19.683 19.000 0.202 0.000 1.139 89 A HN 0.526 nan 8.150 nan 0.000 0.509 90 Y N 1.775 122.132 120.300 0.094 0.000 2.620 90 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 90 Y C 0.631 176.560 175.900 0.047 0.000 1.186 90 Y CA 0.468 58.615 58.100 0.079 0.000 1.467 90 Y CB 0.138 38.660 38.460 0.104 0.000 1.262 90 Y HN 0.440 nan 8.280 nan 0.000 0.550 91 L N 5.612 126.959 121.223 0.206 0.000 2.312 91 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 91 L C -0.332 176.601 176.870 0.106 0.000 1.070 91 L CA -0.349 54.548 54.840 0.095 0.000 0.805 91 L CB 0.762 42.858 42.059 0.062 0.000 1.174 91 L HN 0.523 nan 8.230 nan 0.000 0.434 92 I N 2.085 122.692 120.570 0.061 0.000 2.534 92 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 92 I C -0.662 175.451 176.117 -0.006 0.000 1.077 92 I CA -0.475 60.872 61.300 0.078 0.000 1.051 92 I CB 2.494 40.586 38.000 0.152 0.000 1.234 92 I HN 0.492 nan 8.210 nan 0.000 0.425 93 D N 7.095 127.472 120.400 -0.038 0.000 2.688 93 D HA 0.194 4.834 4.640 -0.000 0.000 0.228 93 D C -0.310 175.863 176.300 -0.210 0.000 1.116 93 D CA 0.067 54.009 54.000 -0.097 0.000 1.023 93 D CB 0.124 40.876 40.800 -0.081 0.000 1.100 93 D HN 0.244 nan 8.370 nan 0.000 0.487 94 R N 0.784 121.175 120.500 -0.182 0.000 2.817 94 R HA 0.295 4.635 4.340 -0.000 0.000 0.268 94 R C -0.974 175.283 176.300 -0.070 0.000 1.027 94 R CA -0.834 55.126 56.100 -0.233 0.000 0.928 94 R CB 0.454 30.544 30.300 -0.349 0.000 1.228 94 R HN 0.154 nan 8.270 nan 0.000 0.469 95 D N 2.406 122.802 120.400 -0.006 0.000 2.317 95 D HA 0.169 4.809 4.640 -0.000 0.000 0.252 95 D C -1.383 175.033 176.300 0.194 0.000 1.174 95 D CA -1.895 52.172 54.000 0.112 0.000 0.866 95 D CB 1.214 42.131 40.800 0.195 0.000 1.127 95 D HN 0.060 nan 8.370 nan 0.000 0.467 96 P HA -0.134 nan 4.420 nan 0.000 0.217 96 P C 1.223 178.722 177.300 0.332 0.000 1.151 96 P CA 1.253 64.543 63.100 0.317 0.000 0.828 96 P CB -0.209 31.702 31.700 0.352 0.000 0.788 97 T N -3.810 110.851 114.554 0.177 0.000 2.897 97 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 97 T C 1.332 175.931 174.700 -0.168 0.000 1.084 97 T CA 1.149 63.232 62.100 -0.028 0.000 1.123 97 T CB -1.269 67.477 68.868 -0.203 0.000 0.865 97 T HN 0.115 nan 8.240 nan 0.000 0.496 98 Y N -1.041 119.366 120.300 0.179 0.000 2.485 98 Y HA 0.460 5.010 4.550 -0.000 0.000 0.260 98 Y C 1.552 177.566 175.900 0.189 0.000 1.173 98 Y CA -1.454 56.738 58.100 0.155 0.000 1.252 98 Y CB -0.147 38.389 38.460 0.127 0.000 1.123 98 Y HN 0.257 nan 8.280 nan 0.000 0.524 99 F N 0.194 120.209 119.950 0.108 0.000 2.149 99 F HA 0.066 4.593 4.527 -0.000 0.000 0.294 99 F C 2.369 178.079 175.800 -0.150 0.000 1.095 99 F CA 1.088 59.034 58.000 -0.089 0.000 1.276 99 F CB -0.391 38.410 39.000 -0.331 0.000 1.023 99 F HN 0.105 nan 8.300 nan 0.000 0.480 100 G N 1.422 110.184 108.800 -0.064 0.000 2.802 100 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.222 100 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.222 100 G C -0.728 174.063 174.900 -0.181 0.000 1.248 100 G CA 1.445 46.498 45.100 -0.079 0.000 0.787 100 G HN 0.279 nan 8.290 nan 0.000 0.643 101 P HA -0.123 nan 4.420 nan 0.000 0.218 101 P C 2.170 179.409 177.300 -0.102 0.000 1.154 101 P CA 1.815 64.897 63.100 -0.029 0.000 0.872 101 P CB -0.252 31.470 31.700 0.036 0.000 0.790 102 V N -0.517 119.269 119.914 -0.212 0.000 2.216 102 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 102 V C 2.419 178.276 176.094 -0.395 0.000 1.044 102 V CA 1.852 63.981 62.300 -0.285 0.000 0.995 102 V CB -1.570 30.022 31.823 -0.385 0.000 0.633 102 V HN 0.034 nan 8.190 nan 0.000 0.446 103 L N 0.916 121.666 121.223 -0.789 0.000 2.081 103 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 103 L C 2.181 178.823 176.870 -0.380 0.000 1.080 103 L CA 1.922 56.357 54.840 -0.676 0.000 0.754 103 L CB -1.184 40.333 42.059 -0.903 0.000 0.893 103 L HN 0.331 nan 8.230 nan 0.000 0.433 104 N N -1.220 117.289 118.700 -0.318 0.000 2.084 104 N HA -0.279 4.461 4.740 -0.000 0.000 0.190 104 N C 1.891 177.063 175.510 -0.563 0.000 1.030 104 N CA 1.765 54.607 53.050 -0.347 0.000 0.849 104 N CB -0.549 37.867 38.487 -0.119 0.000 1.012 104 N HN 0.582 nan 8.380 nan 0.000 0.423 105 Y N 1.738 121.819 120.300 -0.366 0.000 2.207 105 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 105 Y C 2.168 177.907 175.900 -0.268 0.000 1.156 105 Y CA 1.377 59.324 58.100 -0.255 0.000 1.182 105 Y CB -0.378 38.005 38.460 -0.129 0.000 0.979 105 Y HN 0.025 nan 8.280 nan 0.000 0.521 106 L N -0.413 120.687 121.223 -0.206 0.000 2.131 106 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 106 L C 2.593 179.287 176.870 -0.293 0.000 1.092 106 L CA 1.385 56.087 54.840 -0.230 0.000 0.759 106 L CB -0.487 41.476 42.059 -0.160 0.000 0.903 106 L HN 0.176 nan 8.230 nan 0.000 0.435 107 R N -0.790 119.485 120.500 -0.375 0.000 2.075 107 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 107 R C 1.951 178.096 176.300 -0.257 0.000 1.114 107 R CA 1.656 57.570 56.100 -0.309 0.000 0.972 107 R CB 0.035 30.159 30.300 -0.293 0.000 0.869 107 R HN 0.602 nan 8.270 nan 0.000 0.437 108 H N -4.849 114.132 119.070 -0.149 0.000 3.583 108 H HA 0.383 4.939 4.556 -0.000 0.000 0.251 108 H C 0.973 176.175 175.328 -0.211 0.000 1.060 108 H CA 0.295 56.259 56.048 -0.139 0.000 1.159 108 H CB 0.605 30.317 29.762 -0.083 0.000 1.496 108 H HN 0.216 nan 8.280 nan 0.000 0.540 109 G N 0.485 109.171 108.800 -0.190 0.000 2.176 109 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 109 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 109 G C -0.152 174.681 174.900 -0.112 0.000 0.986 109 G CA -0.005 44.817 45.100 -0.463 0.000 0.643 109 G HN 0.352 nan 8.290 nan 0.000 0.522 110 K N 0.026 120.598 120.400 0.286 0.000 2.110 110 K HA 0.673 4.993 4.320 -0.000 0.000 0.263 110 K C -0.336 176.492 176.600 0.381 0.000 0.975 110 K CA -1.115 55.320 56.287 0.247 0.000 0.895 110 K CB 2.292 34.813 32.500 0.034 0.000 1.060 110 K HN 0.280 nan 8.250 nan 0.000 0.448 111 L N 2.394 123.782 121.223 0.276 0.000 2.260 111 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 111 L C -1.106 175.848 176.870 0.139 0.000 1.057 111 L CA -0.294 54.671 54.840 0.209 0.000 0.811 111 L CB 0.824 42.952 42.059 0.115 0.000 1.184 111 L HN 0.282 nan 8.230 nan 0.000 0.429 112 V N 7.024 127.026 119.914 0.145 0.000 2.531 112 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 112 V C -0.050 176.091 176.094 0.079 0.000 1.034 112 V CA -0.478 61.882 62.300 0.100 0.000 0.865 112 V CB 1.622 33.511 31.823 0.110 0.000 0.995 112 V HN 0.621 nan 8.190 nan 0.000 0.424 113 I N 3.479 124.085 120.570 0.060 0.000 2.730 113 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 113 I C -0.488 175.654 176.117 0.042 0.000 1.089 113 I CA -0.838 60.495 61.300 0.055 0.000 1.041 113 I CB 2.543 40.580 38.000 0.062 0.000 1.235 113 I HN 0.515 nan 8.210 nan 0.000 0.423 114 N N 3.475 122.196 118.700 0.035 0.000 2.379 114 N HA 0.254 4.994 4.740 -0.000 0.000 0.260 114 N C 0.532 176.058 175.510 0.027 0.000 1.254 114 N CA -0.531 52.534 53.050 0.026 0.000 0.958 114 N CB 0.723 39.221 38.487 0.017 0.000 1.208 114 N HN 0.453 nan 8.380 nan 0.000 0.532 115 K N -0.125 120.288 120.400 0.022 0.000 2.103 115 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 115 K C 0.234 176.850 176.600 0.027 0.000 1.052 115 K CA 1.457 57.758 56.287 0.023 0.000 0.945 115 K CB -0.142 32.368 32.500 0.018 0.000 0.722 115 K HN 0.641 nan 8.250 nan 0.000 0.443 116 D N 0.159 120.572 120.400 0.021 0.000 2.324 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.235 116 D C -0.196 176.121 176.300 0.028 0.000 1.095 116 D CA 0.059 54.072 54.000 0.022 0.000 0.871 116 D CB 0.045 40.852 40.800 0.012 0.000 0.906 116 D HN -0.084 nan 8.370 nan 0.000 0.522 117 L N 0.818 122.063 121.223 0.038 0.000 2.307 117 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 117 L C -0.346 176.605 176.870 0.136 0.000 1.023 117 L CA -1.029 53.849 54.840 0.063 0.000 0.810 117 L CB 1.529 43.604 42.059 0.028 0.000 1.231 117 L HN 0.084 nan 8.230 nan 0.000 0.423 118 A N 3.755 126.715 122.820 0.233 0.000 2.362 118 A HA 0.362 4.682 4.320 -0.000 0.000 0.276 118 A C 0.955 178.666 177.584 0.212 0.000 1.153 118 A CA -0.422 51.733 52.037 0.197 0.000 0.813 118 A CB 0.099 19.200 19.000 0.169 0.000 1.081 118 A HN 0.791 nan 8.150 nan 0.000 0.507 119 E N 2.754 123.024 120.200 0.117 0.000 2.347 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 119 E C 0.673 177.292 176.600 0.031 0.000 1.008 119 E CA 1.103 57.556 56.400 0.089 0.000 0.852 119 E CB -0.200 29.535 29.700 0.057 0.000 0.783 119 E HN 0.809 nan 8.360 nan 0.000 0.505 120 E N 1.433 121.635 120.200 0.003 0.000 2.085 120 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 120 E C 2.183 178.692 176.600 -0.152 0.000 0.994 120 E CA 1.554 57.923 56.400 -0.052 0.000 0.801 120 E CB -0.734 28.940 29.700 -0.043 0.000 0.743 120 E HN 0.473 nan 8.360 nan 0.000 0.453 121 G N 0.263 108.885 108.800 -0.296 0.000 2.418 121 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 121 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 121 G C 1.749 176.333 174.900 -0.525 0.000 1.158 121 G CA 0.913 45.482 45.100 -0.885 0.000 0.771 121 G HN 0.192 nan 8.290 nan 0.000 0.545 122 V N 0.792 120.674 119.914 -0.052 0.000 2.358 122 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 122 V C 2.688 178.812 176.094 0.049 0.000 1.047 122 V CA 1.604 63.984 62.300 0.133 0.000 1.035 122 V CB -0.433 31.497 31.823 0.178 0.000 0.658 122 V HN 0.372 nan 8.190 nan 0.000 0.452 123 L N 0.167 121.391 121.223 0.002 0.000 2.013 123 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 123 L C 2.444 179.318 176.870 0.006 0.000 1.073 123 L CA 2.039 56.878 54.840 -0.003 0.000 0.753 123 L CB -0.819 41.230 42.059 -0.017 0.000 0.890 123 L HN 0.271 nan 8.230 nan 0.000 0.432 124 E N 0.068 120.248 120.200 -0.033 0.000 2.021 124 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 124 E C 2.096 178.737 176.600 0.069 0.000 1.015 124 E CA 1.666 58.056 56.400 -0.016 0.000 0.824 124 E CB -0.342 29.304 29.700 -0.090 0.000 0.762 124 E HN 0.592 nan 8.360 nan 0.000 0.454 125 E N 0.512 120.777 120.200 0.108 0.000 2.160 125 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 125 E C 1.988 178.825 176.600 0.395 0.000 0.991 125 E CA 0.952 57.525 56.400 0.287 0.000 0.810 125 E CB -0.405 29.563 29.700 0.447 0.000 0.742 125 E HN 0.242 nan 8.360 nan 0.000 0.466 126 A N 1.514 124.472 122.820 0.230 0.000 1.940 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 126 A C 2.057 179.725 177.584 0.140 0.000 1.176 126 A CA 1.721 53.850 52.037 0.155 0.000 0.631 126 A CB -0.418 18.603 19.000 0.035 0.000 0.814 126 A HN 0.236 nan 8.150 nan 0.000 0.446 127 E N -1.849 118.421 120.200 0.116 0.000 2.112 127 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 127 E C 1.715 178.374 176.600 0.099 0.000 0.979 127 E CA 0.830 57.279 56.400 0.081 0.000 0.814 127 E CB -0.184 29.547 29.700 0.052 0.000 0.762 127 E HN 0.712 nan 8.360 nan 0.000 0.460 128 F N 0.425 120.357 119.950 -0.030 0.000 2.113 128 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 128 F C 1.598 177.358 175.800 -0.066 0.000 1.103 128 F CA 1.496 59.422 58.000 -0.124 0.000 1.248 128 F CB -0.212 38.613 39.000 -0.292 0.000 0.999 128 F HN -0.009 nan 8.300 nan 0.000 0.475 129 Y N 0.464 120.901 120.300 0.228 0.000 2.509 129 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 129 Y C 1.018 176.906 175.900 -0.020 0.000 1.133 129 Y CA 0.985 59.125 58.100 0.067 0.000 1.283 129 Y CB -0.714 37.786 38.460 0.066 0.000 1.001 129 Y HN 0.223 nan 8.280 nan 0.000 0.555 130 N N 1.121 119.888 118.700 0.112 0.000 2.621 130 N HA -0.217 4.523 4.740 -0.000 0.000 0.269 130 N C -1.211 174.320 175.510 0.034 0.000 1.154 130 N CA 0.201 53.278 53.050 0.045 0.000 0.696 130 N CB -1.187 37.309 38.487 0.014 0.000 0.878 130 N HN 0.407 nan 8.380 nan 0.000 0.550 131 I N 2.944 123.530 120.570 0.026 0.000 2.555 131 I HA 0.066 4.236 4.170 -0.000 0.000 0.275 131 I C 1.908 177.999 176.117 -0.043 0.000 1.082 131 I CA -0.444 60.851 61.300 -0.007 0.000 1.167 131 I CB 0.990 38.980 38.000 -0.018 0.000 1.312 131 I HN 0.401 nan 8.210 nan 0.000 0.493 132 T N 0.814 115.352 114.554 -0.026 0.000 2.564 132 T HA -0.318 4.032 4.350 -0.000 0.000 0.264 132 T C 2.037 176.707 174.700 -0.050 0.000 1.100 132 T CA 2.311 64.393 62.100 -0.030 0.000 1.171 132 T CB -0.836 68.021 68.868 -0.018 0.000 0.863 132 T HN 0.607 nan 8.240 nan 0.000 0.430 133 S N 2.474 118.158 115.700 -0.026 0.000 2.392 133 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 133 S C 1.967 176.473 174.600 -0.157 0.000 1.041 133 S CA 1.451 59.646 58.200 -0.008 0.000 1.026 133 S CB -0.950 62.334 63.200 0.139 0.000 0.845 133 S HN 0.423 nan 8.310 nan 0.000 0.465 134 L N 1.820 122.822 121.223 -0.367 0.000 2.007 134 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 134 L C 2.295 179.002 176.870 -0.272 0.000 1.073 134 L CA 1.396 55.869 54.840 -0.610 0.000 0.744 134 L CB -0.733 40.886 42.059 -0.732 0.000 0.898 134 L HN 0.308 nan 8.230 nan 0.000 0.435 135 I N 0.024 120.497 120.570 -0.162 0.000 2.181 135 I HA -0.421 3.749 4.170 -0.000 0.000 0.247 135 I C 2.614 178.690 176.117 -0.068 0.000 1.081 135 I CA 1.891 63.142 61.300 -0.082 0.000 1.340 135 I CB -0.676 37.297 38.000 -0.045 0.000 1.036 135 I HN 0.414 nan 8.210 nan 0.000 0.417 136 K N 1.654 122.012 120.400 -0.070 0.000 1.987 136 K HA -0.209 4.111 4.320 -0.000 0.000 0.216 136 K C 2.163 178.740 176.600 -0.039 0.000 1.051 136 K CA 1.803 58.065 56.287 -0.042 0.000 0.942 136 K CB -0.255 32.228 32.500 -0.029 0.000 0.722 136 K HN 0.303 nan 8.250 nan 0.000 0.444 137 L N 1.132 122.321 121.223 -0.056 0.000 2.191 137 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 137 L C 2.407 179.261 176.870 -0.028 0.000 1.103 137 L CA 0.617 55.438 54.840 -0.031 0.000 0.769 137 L CB -0.390 41.654 42.059 -0.025 0.000 0.908 137 L HN 0.061 nan 8.230 nan 0.000 0.438 138 V N -0.269 119.617 119.914 -0.048 0.000 2.515 138 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 138 V C 2.407 178.495 176.094 -0.011 0.000 1.058 138 V CA 1.553 63.837 62.300 -0.026 0.000 1.064 138 V CB -0.561 31.244 31.823 -0.031 0.000 0.675 138 V HN 0.421 nan 8.190 nan 0.000 0.461 139 K N -0.140 120.251 120.400 -0.015 0.000 2.155 139 K HA -0.126 4.193 4.320 -0.000 0.000 0.203 139 K C 1.888 178.486 176.600 -0.003 0.000 1.052 139 K CA 1.293 57.575 56.287 -0.008 0.000 0.948 139 K CB -0.246 32.248 32.500 -0.010 0.000 0.728 139 K HN 0.450 nan 8.250 nan 0.000 0.448 140 D N 1.223 121.621 120.400 -0.003 0.000 2.104 140 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 140 D C 1.816 178.120 176.300 0.006 0.000 0.994 140 D CA 1.317 55.319 54.000 0.003 0.000 0.830 140 D CB -0.008 40.795 40.800 0.005 0.000 0.959 140 D HN -0.016 nan 8.370 nan 0.000 0.452 141 K N 0.749 121.154 120.400 0.008 0.000 2.097 141 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 141 K C 2.121 178.729 176.600 0.014 0.000 1.049 141 K CA 0.657 56.952 56.287 0.013 0.000 0.933 141 K CB -0.319 32.192 32.500 0.018 0.000 0.717 141 K HN 0.149 nan 8.250 nan 0.000 0.442 142 I N -0.134 120.443 120.570 0.011 0.000 2.133 142 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 142 I C 2.239 178.361 176.117 0.009 0.000 1.074 142 I CA 1.290 62.596 61.300 0.011 0.000 1.342 142 I CB -0.280 37.724 38.000 0.007 0.000 1.053 142 I HN 0.135 nan 8.210 nan 0.000 0.404 143 R N 0.577 121.081 120.500 0.006 0.000 2.139 143 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 143 R C 2.237 178.541 176.300 0.007 0.000 1.145 143 R CA 1.492 57.596 56.100 0.005 0.000 0.976 143 R CB -0.322 29.980 30.300 0.004 0.000 0.866 143 R HN 0.430 nan 8.270 nan 0.000 0.449 144 E N 1.016 121.221 120.200 0.008 0.000 2.051 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 144 E C 1.583 178.189 176.600 0.009 0.000 0.991 144 E CA 1.610 58.015 56.400 0.008 0.000 0.799 144 E CB 0.129 29.834 29.700 0.010 0.000 0.748 144 E HN 0.267 nan 8.360 nan 0.000 0.449 145 R N 0.077 120.584 120.500 0.011 0.000 2.317 145 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 145 R C 1.044 177.351 176.300 0.012 0.000 0.914 145 R CA 0.806 56.914 56.100 0.012 0.000 1.060 145 R CB 0.073 30.382 30.300 0.015 0.000 1.015 145 R HN 0.058 nan 8.270 nan 0.000 0.498 146 D N 0.534 120.940 120.400 0.010 0.000 2.149 146 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 146 D C 1.635 177.940 176.300 0.009 0.000 0.967 146 D CA 1.926 55.932 54.000 0.009 0.000 0.848 146 D CB -0.083 40.722 40.800 0.008 0.000 0.998 146 D HN 0.359 nan 8.370 nan 0.000 0.474 147 S N 0.249 115.954 115.700 0.008 0.000 2.447 147 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 147 S C 1.742 176.347 174.600 0.009 0.000 1.006 147 S CA 0.736 58.941 58.200 0.008 0.000 0.957 147 S CB -0.014 63.190 63.200 0.007 0.000 0.773 147 S HN 0.113 nan 8.310 nan 0.000 0.507 148 K N 1.406 121.811 120.400 0.009 0.000 1.991 148 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 148 K C 2.068 178.674 176.600 0.010 0.000 1.045 148 K CA 1.712 58.005 56.287 0.009 0.000 0.937 148 K CB -0.973 31.532 32.500 0.009 0.000 0.720 148 K HN 0.372 nan 8.250 nan 0.000 0.438 149 T N 1.131 115.692 114.554 0.011 0.000 2.564 149 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 149 T C 0.826 175.533 174.700 0.011 0.000 1.100 149 T CA 1.814 63.921 62.100 0.011 0.000 1.171 149 T CB -0.226 68.649 68.868 0.012 0.000 0.863 149 T HN 0.219 nan 8.240 nan 0.000 0.430 150 S N 2.211 117.918 115.700 0.011 0.000 2.505 150 S HA 0.439 4.908 4.470 -0.000 0.000 0.280 150 S C -0.574 174.033 174.600 0.011 0.000 1.197 150 S CA -0.729 57.478 58.200 0.010 0.000 1.138 150 S CB 1.132 64.338 63.200 0.009 0.000 1.010 150 S HN 0.283 nan 8.310 nan 0.000 0.480 151 Q N 2.751 122.558 119.800 0.013 0.000 2.347 151 Q HA 0.389 4.729 4.340 -0.000 0.000 0.271 151 Q C -0.923 175.087 176.000 0.017 0.000 1.064 151 Q CA -0.657 55.154 55.803 0.014 0.000 0.800 151 Q CB 2.041 30.788 28.738 0.015 0.000 1.304 151 Q HN 0.404 nan 8.270 nan 0.000 0.438 152 V N 5.069 124.993 119.914 0.016 0.000 2.694 152 V HA 0.066 4.186 4.120 -0.000 0.000 0.306 152 V C -1.720 174.389 176.094 0.024 0.000 1.054 152 V CA -0.541 61.769 62.300 0.017 0.000 1.161 152 V CB -0.077 31.755 31.823 0.014 0.000 0.916 152 V HN 0.735 nan 8.190 nan 0.000 0.490 153 P HA 0.014 nan 4.420 nan 0.000 0.273 153 P C -0.554 176.772 177.300 0.043 0.000 1.237 153 P CA 0.042 63.161 63.100 0.032 0.000 0.813 153 P CB 0.119 31.831 31.700 0.020 0.000 0.930 154 V N -1.985 117.971 119.914 0.069 0.000 2.407 154 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 154 V C 0.366 176.551 176.094 0.151 0.000 1.037 154 V CA -0.961 61.394 62.300 0.093 0.000 0.900 154 V CB 0.715 32.617 31.823 0.133 0.000 0.983 154 V HN 0.466 nan 8.190 nan 0.000 0.459 155 K N 2.919 123.370 120.400 0.086 0.000 2.120 155 K HA 0.466 4.785 4.320 -0.000 0.000 0.245 155 K C -1.004 175.706 176.600 0.182 0.000 1.024 155 K CA -0.184 56.171 56.287 0.114 0.000 0.906 155 K CB 0.887 33.396 32.500 0.016 0.000 1.051 155 K HN 0.879 nan 8.250 nan 0.000 0.491 156 H N -1.540 117.423 119.070 -0.178 0.000 2.946 156 H HA 0.513 5.069 4.556 -0.000 0.000 0.365 156 H C -1.174 173.919 175.328 -0.391 0.000 1.197 156 H CA -0.771 55.068 56.048 -0.348 0.000 1.131 156 H CB 2.143 31.646 29.762 -0.432 0.000 1.849 156 H HN 0.327 nan 8.280 nan 0.000 0.555 157 V N 2.257 121.888 119.914 -0.472 0.000 2.604 157 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 157 V C -1.163 174.685 176.094 -0.409 0.000 1.043 157 V CA -0.723 61.384 62.300 -0.322 0.000 0.888 157 V CB 1.162 32.832 31.823 -0.256 0.000 0.995 157 V HN 0.600 nan 8.190 nan 0.000 0.429 158 Y N 3.666 124.038 120.300 0.121 0.000 2.446 158 Y HA 0.784 5.334 4.550 -0.000 0.000 0.345 158 Y C 0.321 176.316 175.900 0.158 0.000 0.984 158 Y CA -0.945 57.243 58.100 0.147 0.000 1.058 158 Y CB 2.056 40.566 38.460 0.083 0.000 1.220 158 Y HN 0.412 nan 8.280 nan 0.000 0.455 159 R N 1.548 122.235 120.500 0.312 0.000 2.673 159 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 159 R C -1.877 174.479 176.300 0.093 0.000 0.991 159 R CA -1.087 55.110 56.100 0.162 0.000 0.896 159 R CB 2.320 32.666 30.300 0.077 0.000 1.201 159 R HN 0.446 nan 8.270 nan 0.000 0.457 160 V N 4.216 124.159 119.914 0.049 0.000 2.313 160 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 160 V C -0.157 175.937 176.094 -0.001 0.000 1.017 160 V CA -0.820 61.492 62.300 0.020 0.000 0.823 160 V CB 0.944 32.778 31.823 0.018 0.000 1.010 160 V HN 0.417 nan 8.190 nan 0.000 0.443 161 L N 4.690 125.905 121.223 -0.014 0.000 2.416 161 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 161 L C 0.256 177.133 176.870 0.011 0.000 1.093 161 L CA -0.186 54.643 54.840 -0.018 0.000 0.801 161 L CB 1.276 43.310 42.059 -0.041 0.000 1.191 161 L HN 0.867 nan 8.230 nan 0.000 0.459 162 Q N 0.644 120.452 119.800 0.013 0.000 2.375 162 Q HA 0.765 5.105 4.340 -0.000 0.000 0.271 162 Q C -1.009 175.014 176.000 0.039 0.000 1.074 162 Q CA -0.867 54.956 55.803 0.034 0.000 0.808 162 Q CB 2.207 30.954 28.738 0.015 0.000 1.327 162 Q HN 0.713 nan 8.270 nan 0.000 0.441 163 C N 0.092 119.439 119.300 0.079 0.000 3.082 163 C HA 0.476 4.936 4.460 -0.000 0.000 0.324 163 C C -0.624 174.429 174.990 0.106 0.000 1.210 163 C CA -0.807 58.256 59.018 0.075 0.000 1.366 163 C CB 1.972 29.754 27.740 0.071 0.000 1.756 163 C HN 0.940 nan 8.230 nan 0.000 0.485 164 Q N 2.024 121.853 119.800 0.048 0.000 2.386 164 Q HA 0.030 4.369 4.340 -0.000 0.000 0.282 164 Q C 1.501 177.556 176.000 0.092 0.000 1.050 164 Q CA 0.650 56.461 55.803 0.013 0.000 0.918 164 Q CB 0.817 29.548 28.738 -0.013 0.000 1.266 164 Q HN 0.980 nan 8.270 nan 0.000 0.423 165 E N 3.493 123.706 120.200 0.020 0.000 2.070 165 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 165 E C 1.021 177.710 176.600 0.148 0.000 1.004 165 E CA 2.287 58.805 56.400 0.197 0.000 0.805 165 E CB 0.087 29.609 29.700 -0.296 0.000 0.744 165 E HN 0.753 nan 8.360 nan 0.000 0.451 166 E N 1.266 121.500 120.200 0.056 0.000 2.038 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 166 E C 2.092 178.714 176.600 0.037 0.000 1.000 166 E CA 1.565 57.995 56.400 0.049 0.000 0.803 166 E CB -0.661 29.054 29.700 0.025 0.000 0.750 166 E HN 0.614 nan 8.360 nan 0.000 0.448 167 E N 1.852 122.070 120.200 0.031 0.000 2.511 167 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 167 E C 1.992 178.602 176.600 0.016 0.000 1.066 167 E CA 0.041 56.452 56.400 0.019 0.000 0.871 167 E CB -0.057 29.651 29.700 0.013 0.000 0.863 167 E HN 0.298 nan 8.360 nan 0.000 0.520 168 L N 1.170 122.405 121.223 0.021 0.000 2.093 168 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 168 L C 1.853 178.696 176.870 -0.044 0.000 1.085 168 L CA 1.844 56.671 54.840 -0.022 0.000 0.755 168 L CB -0.838 41.156 42.059 -0.108 0.000 0.904 168 L HN 0.203 nan 8.230 nan 0.000 0.435 169 T N -0.296 114.235 114.554 -0.038 0.000 2.708 169 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 169 T C 1.689 176.374 174.700 -0.024 0.000 1.037 169 T CA 1.862 63.939 62.100 -0.039 0.000 1.146 169 T CB 0.024 68.876 68.868 -0.028 0.000 0.865 169 T HN 0.417 nan 8.240 nan 0.000 0.435 170 Q N 0.575 120.367 119.800 -0.013 0.000 2.045 170 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 170 Q C 2.277 178.271 176.000 -0.009 0.000 0.991 170 Q CA 1.818 57.616 55.803 -0.009 0.000 0.851 170 Q CB -0.375 28.360 28.738 -0.005 0.000 0.911 170 Q HN 0.444 nan 8.270 nan 0.000 0.418 171 M N -0.182 119.413 119.600 -0.008 0.000 2.082 171 M HA -0.186 4.294 4.480 -0.000 0.000 0.258 171 M C 2.155 178.458 176.300 0.004 0.000 1.071 171 M CA 2.388 57.684 55.300 -0.006 0.000 1.103 171 M CB -0.346 32.256 32.600 0.003 0.000 1.307 171 M HN 0.398 nan 8.290 nan 0.000 0.409 172 V N -2.620 117.303 119.914 0.014 0.000 2.667 172 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 172 V C 2.058 178.160 176.094 0.014 0.000 1.065 172 V CA 2.144 64.466 62.300 0.037 0.000 1.083 172 V CB -0.752 31.083 31.823 0.020 0.000 0.692 172 V HN 0.553 nan 8.190 nan 0.000 0.468 173 S N 1.276 116.973 115.700 -0.005 0.000 2.447 173 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 173 S C 1.703 176.306 174.600 0.005 0.000 1.006 173 S CA 1.807 60.003 58.200 -0.006 0.000 0.957 173 S CB -0.518 62.674 63.200 -0.012 0.000 0.773 173 S HN 0.994 nan 8.310 nan 0.000 0.507 174 T N -1.673 112.884 114.554 0.005 0.000 3.170 174 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 174 T C 0.347 175.049 174.700 0.003 0.000 0.992 174 T CA -0.400 61.703 62.100 0.005 0.000 0.909 174 T CB -0.309 68.556 68.868 -0.004 0.000 1.133 174 T HN 0.172 nan 8.240 nan 0.000 0.530 175 M N 2.585 122.192 119.600 0.011 0.000 2.216 175 M HA 0.096 4.576 4.480 -0.000 0.000 0.317 175 M C 1.027 177.357 176.300 0.050 0.000 1.015 175 M CA 0.315 55.618 55.300 0.005 0.000 1.045 175 M CB 0.540 33.183 32.600 0.071 0.000 1.538 175 M HN 0.408 nan 8.290 nan 0.000 0.440 176 S N 0.916 116.650 115.700 0.057 0.000 2.626 176 S HA -0.007 4.463 4.470 -0.000 0.000 0.257 176 S C 0.856 175.608 174.600 0.254 0.000 1.288 176 S CA -0.351 57.944 58.200 0.159 0.000 0.980 176 S CB 0.758 64.076 63.200 0.196 0.000 0.975 176 S HN 0.829 nan 8.310 nan 0.000 0.577 177 D N 0.699 121.215 120.400 0.193 0.000 2.158 177 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 177 D C 1.487 177.857 176.300 0.116 0.000 0.995 177 D CA 1.689 55.765 54.000 0.127 0.000 0.846 177 D CB -0.508 40.341 40.800 0.081 0.000 0.941 177 D HN 0.608 nan 8.370 nan 0.000 0.456 178 G N -1.973 106.901 108.800 0.123 0.000 3.159 178 G HA2 0.137 4.097 3.960 -0.000 0.000 0.232 178 G HA3 0.137 4.097 3.960 -0.000 0.000 0.232 178 G C -0.356 174.455 174.900 -0.149 0.000 1.116 178 G CA -0.500 44.557 45.100 -0.071 0.000 0.767 178 G HN 0.034 nan 8.290 nan 0.000 0.547 179 W N 1.202 122.501 121.300 -0.003 0.000 2.449 179 W HA 0.642 5.302 4.660 -0.000 0.000 0.331 179 W C 0.049 176.588 176.519 0.033 0.000 1.119 179 W CA -0.868 56.476 57.345 -0.002 0.000 1.240 179 W CB 1.266 30.729 29.460 0.004 0.000 1.251 179 W HN -0.350 nan 8.180 nan 0.000 0.576 180 K N 2.754 123.309 120.400 0.259 0.000 2.164 180 K HA 0.330 4.650 4.320 -0.000 0.000 0.258 180 K C -0.897 175.871 176.600 0.281 0.000 0.951 180 K CA -1.212 55.213 56.287 0.231 0.000 0.844 180 K CB 1.273 33.874 32.500 0.169 0.000 1.099 180 K HN 0.486 nan 8.250 nan 0.000 0.435 181 F N 2.912 122.939 119.950 0.128 0.000 2.495 181 F HA 0.015 4.542 4.527 0.000 0.000 0.365 181 F C 1.040 176.909 175.800 0.115 0.000 1.090 181 F CA 0.530 58.594 58.000 0.107 0.000 1.235 181 F CB 0.751 39.790 39.000 0.064 0.000 1.119 181 F HN 0.501 nan 8.300 nan 0.000 0.562 182 E N 3.139 122.942 120.200 -0.661 0.000 2.192 182 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 182 E C -0.342 175.879 176.600 -0.631 0.000 0.922 182 E CA 0.296 56.465 56.400 -0.384 0.000 0.924 182 E CB 0.279 29.917 29.700 -0.103 0.000 0.911 182 E HN 0.746 nan 8.360 nan 0.000 0.478 183 Q N 0.154 119.422 119.800 -0.886 0.000 2.527 183 Q HA 0.368 4.708 4.340 -0.000 0.000 0.280 183 Q C -2.018 173.788 176.000 -0.323 0.000 0.977 183 Q CA -0.562 54.964 55.803 -0.462 0.000 0.837 183 Q CB 1.761 30.409 28.738 -0.150 0.000 1.454 183 Q HN 0.061 nan 8.270 nan 0.000 0.387 184 L N 2.330 123.581 121.223 0.046 0.000 2.346 184 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 184 L C -1.517 175.448 176.870 0.158 0.000 1.007 184 L CA -0.558 54.375 54.840 0.156 0.000 0.818 184 L CB 2.151 44.372 42.059 0.270 0.000 1.284 184 L HN 0.491 nan 8.230 nan 0.000 0.424 185 V N 3.425 123.455 119.914 0.194 0.000 2.447 185 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 185 V C 0.020 176.258 176.094 0.239 0.000 1.021 185 V CA -0.653 61.750 62.300 0.171 0.000 0.850 185 V CB 1.484 33.361 31.823 0.090 0.000 1.005 185 V HN 0.863 nan 8.190 nan 0.000 0.426 186 S N 4.740 120.593 115.700 0.254 0.000 2.560 186 S HA 0.422 4.892 4.470 -0.000 0.000 0.284 186 S C 0.532 175.142 174.600 0.016 0.000 1.327 186 S CA 0.187 58.481 58.200 0.157 0.000 1.055 186 S CB 0.485 63.791 63.200 0.176 0.000 0.868 186 S HN 0.733 nan 8.310 nan 0.000 0.506 187 I N 2.639 123.150 120.570 -0.098 0.000 5.080 187 I HA 0.225 4.395 4.170 -0.000 0.000 0.356 187 I C 1.410 177.477 176.117 -0.084 0.000 1.231 187 I CA 0.257 61.516 61.300 -0.069 0.000 1.458 187 I CB -0.300 37.667 38.000 -0.055 0.000 1.672 187 I HN 0.799 nan 8.210 nan 0.000 0.568 188 G N 1.310 110.037 108.800 -0.122 0.000 2.583 188 G HA2 0.214 4.174 3.960 -0.000 0.000 0.215 188 G HA3 0.214 4.174 3.960 -0.000 0.000 0.215 188 G C -0.046 174.827 174.900 -0.044 0.000 1.481 188 G CA 0.998 46.045 45.100 -0.089 0.000 0.948 188 G HN 0.475 nan 8.290 nan 0.000 0.511 189 S N -2.209 113.481 115.700 -0.016 0.000 2.720 189 S HA 0.239 4.709 4.470 -0.000 0.000 0.318 189 S C 0.672 175.279 174.600 0.011 0.000 0.872 189 S CA 0.486 58.670 58.200 -0.026 0.000 0.794 189 S CB 0.572 63.750 63.200 -0.036 0.000 1.009 189 S HN 1.338 nan 8.310 nan 0.000 0.491 190 S N 1.708 117.379 115.700 -0.048 0.000 2.406 190 S HA -0.329 4.141 4.470 -0.000 0.000 0.242 190 S C 1.457 176.145 174.600 0.147 0.000 1.079 190 S CA 1.982 60.174 58.200 -0.013 0.000 1.133 190 S CB -1.232 61.893 63.200 -0.125 0.000 1.005 190 S HN 0.865 nan 8.310 nan 0.000 0.443 191 Y N 2.322 122.640 120.300 0.031 0.000 2.352 191 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 191 Y C 2.412 178.336 175.900 0.039 0.000 1.136 191 Y CA 0.458 58.575 58.100 0.029 0.000 1.227 191 Y CB -1.097 37.372 38.460 0.014 0.000 0.991 191 Y HN 0.323 nan 8.280 nan 0.000 0.545 192 N N -1.549 117.268 118.700 0.194 0.000 2.409 192 N HA -0.072 4.668 4.740 -0.000 0.000 0.174 192 N C -0.120 175.445 175.510 0.091 0.000 1.037 192 N CA -0.065 53.049 53.050 0.107 0.000 0.898 192 N CB -0.333 38.184 38.487 0.050 0.000 1.010 192 N HN 0.180 nan 8.380 nan 0.000 0.445 193 Y N 0.712 121.010 120.300 -0.003 0.000 2.887 193 Y HA 0.058 4.608 4.550 -0.000 0.000 0.350 193 Y C 1.552 177.455 175.900 0.004 0.000 1.294 193 Y CA 1.114 59.197 58.100 -0.028 0.000 1.622 193 Y CB -0.240 38.204 38.460 -0.026 0.000 1.201 193 Y HN 0.344 nan 8.280 nan 0.000 0.546 194 G N 3.462 112.149 108.800 -0.188 0.000 2.254 194 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.225 194 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.225 194 G C 0.174 175.054 174.900 -0.033 0.000 1.003 194 G CA 0.045 45.118 45.100 -0.045 0.000 0.622 194 G HN 0.920 nan 8.290 nan 0.000 0.507 195 N N 0.946 119.629 118.700 -0.029 0.000 2.371 195 N HA 0.410 5.150 4.740 -0.000 0.000 0.243 195 N C 1.555 177.040 175.510 -0.043 0.000 1.287 195 N CA 0.922 53.959 53.050 -0.021 0.000 0.911 195 N CB 0.478 38.962 38.487 -0.004 0.000 1.142 195 N HN 0.562 nan 8.380 nan 0.000 0.451 196 E N 0.102 120.286 120.200 -0.027 0.000 2.140 196 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 196 E C 0.085 176.667 176.600 -0.030 0.000 0.973 196 E CA 0.953 57.336 56.400 -0.028 0.000 0.829 196 E CB -0.143 29.547 29.700 -0.017 0.000 0.781 196 E HN 0.706 nan 8.360 nan 0.000 0.466 197 D N 1.097 121.483 120.400 -0.024 0.000 2.332 197 D HA -0.042 4.598 4.640 -0.000 0.000 0.244 197 D C 1.194 177.474 176.300 -0.032 0.000 1.136 197 D CA 0.025 54.012 54.000 -0.023 0.000 0.884 197 D CB 0.201 40.992 40.800 -0.015 0.000 0.906 197 D HN 0.100 nan 8.370 nan 0.000 0.520 198 Q N 0.985 120.756 119.800 -0.048 0.000 1.143 198 Q HA 0.193 4.533 4.340 -0.000 0.000 0.739 198 Q C 0.322 176.276 176.000 -0.076 0.000 0.893 198 Q CA 1.086 56.845 55.803 -0.073 0.000 0.896 198 Q CB -0.312 28.355 28.738 -0.119 0.000 1.022 198 Q HN 0.228 nan 8.270 nan 0.000 0.286 199 A N 0.576 123.335 122.820 -0.101 0.000 2.420 199 A HA -0.041 4.279 4.320 -0.000 0.000 0.654 199 A C 0.357 177.842 177.584 -0.166 0.000 0.315 199 A CA 0.608 52.590 52.037 -0.092 0.000 0.217 199 A CB -1.524 17.441 19.000 -0.058 0.000 3.771 199 A HN 0.549 nan 8.150 nan 0.000 0.525 200 E N 0.881 120.927 120.200 -0.256 0.000 2.372 200 E HA 0.340 4.690 4.350 -0.000 0.000 0.201 200 E C 0.061 176.193 176.600 -0.780 0.000 0.938 200 E CA 0.670 56.723 56.400 -0.579 0.000 0.944 200 E CB 0.381 29.537 29.700 -0.906 0.000 0.937 200 E HN 0.769 nan 8.360 nan 0.000 0.495 201 F N 0.702 120.643 119.950 -0.014 0.000 2.588 201 F HA 0.467 4.994 4.527 0.000 0.000 0.314 201 F C -0.231 175.576 175.800 0.012 0.000 1.069 201 F CA -1.029 56.985 58.000 0.023 0.000 0.931 201 F CB 1.743 40.772 39.000 0.049 0.000 1.260 201 F HN -0.263 nan 8.300 nan 0.000 0.465 202 L N 2.350 123.696 121.223 0.204 0.000 2.307 202 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 202 L C -0.961 175.973 176.870 0.106 0.000 1.023 202 L CA -0.675 54.231 54.840 0.111 0.000 0.810 202 L CB 1.702 43.797 42.059 0.059 0.000 1.231 202 L HN 0.682 nan 8.230 nan 0.000 0.423 203 C N 4.796 124.133 119.300 0.061 0.000 2.293 203 C HA 0.583 5.043 4.460 -0.000 0.000 0.323 203 C C 0.177 175.138 174.990 -0.048 0.000 1.240 203 C CA -0.493 58.532 59.018 0.012 0.000 1.497 203 C CB 0.536 28.308 27.740 0.053 0.000 2.171 203 C HN 0.569 nan 8.230 nan 0.000 0.465 204 V N 6.460 126.307 119.914 -0.112 0.000 2.649 204 V HA 0.584 4.704 4.120 -0.000 0.000 0.292 204 V C 0.235 176.272 176.094 -0.095 0.000 1.055 204 V CA 0.118 62.373 62.300 -0.074 0.000 1.023 204 V CB 1.512 33.290 31.823 -0.076 0.000 0.992 204 V HN 0.731 nan 8.190 nan 0.000 0.480 205 V N 3.757 123.716 119.914 0.075 0.000 3.048 205 V HA 0.776 4.896 4.120 -0.000 0.000 0.303 205 V C -0.499 175.812 176.094 0.361 0.000 1.214 205 V CA -0.042 62.352 62.300 0.156 0.000 0.984 205 V CB 2.898 34.769 31.823 0.080 0.000 1.054 205 V HN 1.087 nan 8.190 nan 0.000 0.430 206 S N 4.364 120.292 115.700 0.381 0.000 2.618 206 S HA 0.852 5.322 4.470 -0.000 0.000 0.277 206 S C -1.249 173.273 174.600 -0.131 0.000 1.138 206 S CA -0.794 57.475 58.200 0.115 0.000 0.844 206 S CB 2.382 65.588 63.200 0.011 0.000 1.127 206 S HN 0.869 nan 8.310 nan 0.000 0.474 207 K N 0.785 120.820 120.400 -0.607 0.000 2.553 207 K HA 0.345 4.665 4.320 -0.000 0.000 0.250 207 K C -1.082 175.005 176.600 -0.855 0.000 0.953 207 K CA -0.296 55.446 56.287 -0.909 0.000 0.800 207 K CB 1.986 33.428 32.500 -1.763 0.000 1.243 207 K HN 0.820 nan 8.250 nan 0.000 0.435 208 E N 3.038 122.747 120.200 -0.819 0.000 2.390 208 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 208 E C -0.690 175.403 176.600 -0.844 0.000 1.076 208 E CA -0.195 55.629 56.400 -0.960 0.000 0.905 208 E CB 0.779 30.043 29.700 -0.727 0.000 0.984 208 E HN 0.380 nan 8.360 nan 0.000 0.427 209 L N 2.798 123.535 121.223 -0.810 0.000 2.346 209 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 209 L C -0.584 175.883 176.870 -0.671 0.000 1.006 209 L CA -0.586 53.888 54.840 -0.611 0.000 0.817 209 L CB 1.330 43.185 42.059 -0.339 0.000 1.272 209 L HN 0.591 nan 8.230 nan 0.000 0.421 210 H N 0.253 119.255 119.070 -0.113 0.000 2.894 210 H HA 0.327 4.883 4.556 0.000 0.000 0.368 210 H C -0.567 174.728 175.328 -0.056 0.000 1.181 210 H CA -0.780 55.222 56.048 -0.077 0.000 1.146 210 H CB 1.809 31.525 29.762 -0.076 0.000 1.839 210 H HN 0.537 nan 8.280 nan 0.000 0.557 211 N N 0.000 118.762 118.700 0.103 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.076 53.050 0.044 0.000 0.885 211 N CB 0.000 38.505 38.487 0.029 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667