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 3nc0_1_F DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GLEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.949 176.000 -0.085 0.000 1.003 8 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 8 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 9 V N 2.106 121.950 119.914 -0.117 0.000 3.178 9 V HA 0.695 4.815 4.120 0.000 0.000 0.302 9 V C -1.722 174.203 176.094 -0.282 0.000 1.262 9 V CA -0.220 61.961 62.300 -0.199 0.000 1.030 9 V CB 2.519 34.219 31.823 -0.206 0.000 1.074 9 V HN 0.891 nan 8.190 nan 0.000 0.438 10 Q N 3.071 122.605 119.800 -0.442 0.000 2.668 10 Q HA 0.800 5.140 4.340 0.000 0.000 0.298 10 Q C -1.909 173.618 176.000 -0.789 0.000 1.071 10 Q CA -0.754 54.798 55.803 -0.418 0.000 0.789 10 Q CB 2.836 31.472 28.738 -0.171 0.000 1.497 10 Q HN 0.545 nan 8.270 nan 0.000 0.460 11 F N -0.797 119.104 119.950 -0.081 0.000 2.668 11 F HA 0.426 4.953 4.527 0.000 0.000 0.309 11 F C -0.794 175.088 175.800 0.136 0.000 1.117 11 F CA -0.918 57.079 58.000 -0.004 0.000 0.951 11 F CB 2.366 41.327 39.000 -0.064 0.000 1.323 11 F HN 0.450 nan 8.300 nan 0.000 0.451 12 K N 2.626 123.246 120.400 0.366 0.000 2.253 12 K HA 0.596 4.916 4.320 0.000 0.000 0.277 12 K C -1.605 175.202 176.600 0.345 0.000 1.053 12 K CA -0.387 56.094 56.287 0.323 0.000 0.892 12 K CB 0.841 33.436 32.500 0.158 0.000 1.102 12 K HN 0.741 nan 8.250 nan 0.000 0.469 13 L N 5.851 127.344 121.223 0.449 0.000 2.298 13 L HA 0.367 4.707 4.340 0.000 0.000 0.284 13 L C -1.146 175.935 176.870 0.351 0.000 1.013 13 L CA -0.921 54.158 54.840 0.398 0.000 0.824 13 L CB 1.491 43.850 42.059 0.501 0.000 1.221 13 L HN 0.371 nan 8.230 nan 0.000 0.418 14 V N 6.005 126.049 119.914 0.216 0.000 2.406 14 V HA 0.257 4.377 4.120 0.000 0.000 0.272 14 V C -0.075 176.100 176.094 0.135 0.000 1.043 14 V CA -0.430 61.989 62.300 0.199 0.000 0.915 14 V CB 1.450 33.303 31.823 0.050 0.000 0.988 14 V HN 0.514 nan 8.190 nan 0.000 0.466 15 L N 8.162 129.496 121.223 0.186 0.000 2.287 15 L HA 0.786 5.126 4.340 0.000 0.000 0.287 15 L C -0.299 176.571 176.870 0.000 0.000 1.022 15 L CA 0.119 55.016 54.840 0.094 0.000 0.814 15 L CB 1.523 43.681 42.059 0.164 0.000 1.217 15 L HN 0.556 nan 8.230 nan 0.000 0.420 16 V N 1.923 121.748 119.914 -0.148 0.000 3.078 16 V HA 1.124 5.244 4.120 0.000 0.000 0.311 16 V C -0.075 175.628 176.094 -0.652 0.000 1.138 16 V CA -0.064 61.991 62.300 -0.409 0.000 1.007 16 V CB 1.139 32.717 31.823 -0.409 0.000 1.045 16 V HN 1.077 nan 8.190 nan 0.000 0.432 17 G N 0.480 108.551 108.800 -1.214 0.000 2.320 17 G HA2 0.411 4.371 3.960 0.000 0.000 0.297 17 G HA3 0.411 4.371 3.960 0.000 0.000 0.297 17 G C -1.796 172.704 174.900 -0.666 0.000 1.344 17 G CA -0.597 43.868 45.100 -1.059 0.000 0.851 17 G HN 0.806 nan 8.290 nan 0.000 0.567 18 D N -0.447 119.916 120.400 -0.061 0.000 2.372 18 D HA 0.470 5.110 4.640 0.000 0.000 0.243 18 D C 1.300 177.660 176.300 0.099 0.000 1.297 18 D CA 1.127 55.252 54.000 0.209 0.000 0.958 18 D CB 0.276 41.220 40.800 0.240 0.000 1.114 18 D HN 0.672 nan 8.370 nan 0.000 0.496 19 G N -1.956 106.936 108.800 0.153 0.000 2.569 19 G HA2 0.406 4.366 3.960 0.000 0.000 0.249 19 G HA3 0.406 4.366 3.960 0.000 0.000 0.249 19 G C 0.965 175.824 174.900 -0.068 0.000 1.216 19 G CA -0.077 45.100 45.100 0.128 0.000 0.845 19 G HN 0.740 nan 8.290 nan 0.000 0.568 20 G N 0.090 108.703 108.800 -0.312 0.000 2.186 20 G HA2 -0.349 3.611 3.960 0.000 0.000 0.266 20 G HA3 -0.349 3.611 3.960 0.000 0.000 0.266 20 G C 1.355 176.120 174.900 -0.225 0.000 0.982 20 G CA 1.389 46.151 45.100 -0.563 0.000 0.670 20 G HN 0.936 nan 8.290 nan 0.000 0.533 21 T N -0.309 114.179 114.554 -0.109 0.000 2.833 21 T HA 0.270 4.620 4.350 0.000 0.000 0.269 21 T C 2.200 176.861 174.700 -0.065 0.000 1.054 21 T CA 2.534 64.595 62.100 -0.065 0.000 1.135 21 T CB -0.343 68.494 68.868 -0.052 0.000 0.869 21 T HN 2.057 nan 8.240 nan 0.000 0.466 22 G N 0.594 109.369 108.800 -0.040 0.000 2.143 22 G HA2 -0.190 3.770 3.960 0.000 0.000 0.175 22 G HA3 -0.190 3.770 3.960 0.000 0.000 0.175 22 G C 0.746 175.688 174.900 0.071 0.000 1.004 22 G CA 0.425 45.533 45.100 0.013 0.000 0.671 22 G HN 0.418 nan 8.290 nan 0.000 0.512 23 K N 0.089 120.521 120.400 0.052 0.000 1.991 23 K HA -0.048 4.272 4.320 0.000 0.000 0.212 23 K C 2.689 179.385 176.600 0.161 0.000 1.049 23 K CA 2.285 58.634 56.287 0.103 0.000 0.932 23 K CB -0.457 32.075 32.500 0.053 0.000 0.717 23 K HN 0.328 nan 8.250 nan 0.000 0.441 24 T N 0.468 115.091 114.554 0.114 0.000 2.622 24 T HA -0.157 4.193 4.350 0.000 0.000 0.266 24 T C 1.933 176.665 174.700 0.054 0.000 1.047 24 T CA 1.978 64.130 62.100 0.086 0.000 1.159 24 T CB -0.624 68.286 68.868 0.071 0.000 0.863 24 T HN 0.289 nan 8.240 nan 0.000 0.422 25 T N 1.993 116.576 114.554 0.048 0.000 2.685 25 T HA -0.151 4.199 4.350 0.000 0.000 0.268 25 T C 1.534 176.313 174.700 0.131 0.000 1.034 25 T CA 1.369 63.478 62.100 0.015 0.000 1.149 25 T CB -0.582 68.271 68.868 -0.025 0.000 0.860 25 T HN 0.329 nan 8.240 nan 0.000 0.449 26 F N 1.854 121.826 119.950 0.036 0.000 2.102 26 F HA -0.121 4.406 4.527 0.000 0.000 0.298 26 F C 2.245 178.038 175.800 -0.012 0.000 1.105 26 F CA 0.685 58.719 58.000 0.056 0.000 1.239 26 F CB -0.751 38.269 39.000 0.032 0.000 0.991 26 F HN -0.046 nan 8.300 nan 0.000 0.474 27 V N 0.615 120.473 119.914 -0.093 0.000 2.295 27 V HA -0.299 3.821 4.120 0.000 0.000 0.246 27 V C 2.465 178.428 176.094 -0.218 0.000 1.049 27 V CA 2.147 64.323 62.300 -0.205 0.000 1.024 27 V CB -0.796 30.989 31.823 -0.063 0.000 0.648 27 V HN 0.244 nan 8.190 nan 0.000 0.447 28 K N -0.362 119.943 120.400 -0.159 0.000 2.020 28 K HA -0.222 4.098 4.320 0.000 0.000 0.212 28 K C 2.506 179.078 176.600 -0.046 0.000 1.050 28 K CA 1.480 57.687 56.287 -0.132 0.000 0.929 28 K CB -0.296 32.143 32.500 -0.102 0.000 0.714 28 K HN 0.168 nan 8.250 nan 0.000 0.443 29 R N 0.469 120.991 120.500 0.036 0.000 2.119 29 R HA -0.181 4.160 4.340 0.000 0.000 0.246 29 R C 2.152 178.620 176.300 0.280 0.000 1.146 29 R CA 1.688 57.909 56.100 0.201 0.000 0.962 29 R CB -0.778 29.743 30.300 0.368 0.000 0.863 29 R HN 0.405 nan 8.270 nan 0.000 0.442 30 H N 0.318 119.364 119.070 -0.040 0.000 2.326 30 H HA -0.101 4.456 4.556 0.000 0.000 0.301 30 H C 1.909 177.086 175.328 -0.251 0.000 1.081 30 H CA 1.779 57.659 56.048 -0.281 0.000 1.334 30 H CB -0.262 29.135 29.762 -0.608 0.000 1.385 30 H HN 0.178 nan 8.280 nan 0.000 0.504 31 L N -1.193 119.974 121.223 -0.093 0.000 2.102 31 L HA 0.104 4.444 4.340 0.000 0.000 0.202 31 L C 2.308 179.130 176.870 -0.081 0.000 1.076 31 L CA 1.931 56.692 54.840 -0.132 0.000 0.761 31 L CB -1.444 40.531 42.059 -0.141 0.000 0.921 31 L HN 0.207 nan 8.230 nan 0.000 0.444 32 T N -3.997 110.528 114.554 -0.050 0.000 3.010 32 T HA 0.447 4.797 4.350 0.000 0.000 0.252 32 T C 1.716 176.418 174.700 0.003 0.000 1.047 32 T CA 0.663 62.746 62.100 -0.028 0.000 1.140 32 T CB -0.157 68.694 68.868 -0.029 0.000 0.885 32 T HN 0.693 nan 8.240 nan 0.000 0.464 33 G N 2.102 110.927 108.800 0.041 0.000 2.217 33 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 33 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 33 G C -0.009 174.930 174.900 0.066 0.000 0.990 33 G CA 0.220 45.363 45.100 0.071 0.000 0.627 33 G HN 1.022 nan 8.290 nan 0.000 0.522 34 E N -0.415 119.818 120.200 0.054 0.000 2.371 34 E HA 0.609 4.959 4.350 0.000 0.000 0.257 34 E C -0.721 175.957 176.600 0.130 0.000 1.134 34 E CA -0.863 55.579 56.400 0.070 0.000 0.919 34 E CB 1.072 30.790 29.700 0.030 0.000 1.025 34 E HN 0.502 nan 8.360 nan 0.000 0.438 35 F N 1.036 120.976 119.950 -0.018 0.000 2.460 35 F HA 0.270 4.797 4.527 0.000 0.000 0.341 35 F C -0.588 175.210 175.800 -0.003 0.000 1.130 35 F CA -0.975 57.017 58.000 -0.014 0.000 0.962 35 F CB 1.553 40.536 39.000 -0.029 0.000 1.171 35 F HN 0.360 nan 8.300 nan 0.000 0.436 36 E N 5.917 125.706 120.200 -0.686 0.000 2.223 36 E HA 0.104 4.454 4.350 0.000 0.000 0.282 36 E C 0.364 176.479 176.600 -0.809 0.000 1.046 36 E CA 0.103 56.177 56.400 -0.543 0.000 0.857 36 E CB 1.335 30.846 29.700 -0.315 0.000 1.055 36 E HN 0.779 nan 8.360 nan 0.000 0.409 37 K N 2.294 122.471 120.400 -0.373 0.000 2.314 37 K HA 0.057 4.378 4.320 0.000 0.000 0.198 37 K C 0.316 176.871 176.600 -0.076 0.000 1.045 37 K CA 0.467 56.658 56.287 -0.161 0.000 0.988 37 K CB 0.392 32.918 32.500 0.044 0.000 0.783 37 K HN 0.232 nan 8.250 nan 0.000 0.484 38 K N 0.903 121.259 120.400 -0.073 0.000 2.154 38 K HA 0.053 4.373 4.320 0.000 0.000 0.264 38 K C -0.695 175.942 176.600 0.061 0.000 1.008 38 K CA -0.486 55.800 56.287 -0.002 0.000 0.937 38 K CB 0.656 33.144 32.500 -0.020 0.000 1.002 38 K HN -0.148 nan 8.250 nan 0.000 0.469 39 Y N 2.120 122.392 120.300 -0.047 0.000 2.593 39 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 39 Y C -1.097 174.783 175.900 -0.034 0.000 0.986 39 Y CA -1.224 56.855 58.100 -0.036 0.000 1.262 39 Y CB 0.652 39.107 38.460 -0.008 0.000 1.098 39 Y HN 0.212 nan 8.280 nan 0.000 0.506 40 V N 6.991 126.791 119.914 -0.190 0.000 2.293 40 V HA 0.788 4.908 4.120 0.000 0.000 0.275 40 V C -0.082 175.811 176.094 -0.334 0.000 1.021 40 V CA -0.454 61.650 62.300 -0.328 0.000 0.815 40 V CB 0.027 31.746 31.823 -0.173 0.000 1.025 40 V HN 0.990 nan 8.190 nan 0.000 0.448 41 A N 5.027 127.510 122.820 -0.563 0.000 2.540 41 A HA 0.415 4.735 4.320 0.000 0.000 0.239 41 A C 0.713 178.139 177.584 -0.264 0.000 1.061 41 A CA 0.487 52.328 52.037 -0.327 0.000 0.758 41 A CB -0.189 18.604 19.000 -0.346 0.000 0.991 41 A HN 0.939 nan 8.150 nan 0.000 0.502 42 T N 3.486 117.988 114.554 -0.087 0.000 2.814 42 T HA 0.388 4.738 4.350 0.000 0.000 0.297 42 T C -0.057 174.599 174.700 -0.074 0.000 0.956 42 T CA 0.032 62.099 62.100 -0.055 0.000 1.123 42 T CB 0.094 68.991 68.868 0.048 0.000 0.902 42 T HN 0.362 nan 8.240 nan 0.000 0.528 43 L N 4.123 125.288 121.223 -0.097 0.000 2.278 43 L HA 0.481 4.821 4.340 0.000 0.000 0.287 43 L C 1.444 178.379 176.870 0.109 0.000 1.072 43 L CA 0.704 55.542 54.840 -0.003 0.000 0.819 43 L CB 0.101 42.140 42.059 -0.034 0.000 1.176 43 L HN 0.975 nan 8.230 nan 0.000 0.435 44 G N 2.675 111.584 108.800 0.181 0.000 3.181 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.322 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.322 44 G C -0.045 175.020 174.900 0.276 0.000 1.246 44 G CA 0.292 45.541 45.100 0.248 0.000 0.989 44 G HN 0.741 nan 8.290 nan 0.000 0.607 45 V N 0.385 120.500 119.914 0.335 0.000 3.216 45 V HA 0.735 4.855 4.120 0.000 0.000 0.302 45 V C -1.641 174.488 176.094 0.059 0.000 1.286 45 V CA -0.063 62.415 62.300 0.297 0.000 1.048 45 V CB 2.119 34.314 31.823 0.619 0.000 1.081 45 V HN 0.824 nan 8.190 nan 0.000 0.442 46 E N 2.388 122.571 120.200 -0.029 0.000 2.768 46 E HA 0.301 4.652 4.350 0.000 0.000 0.290 46 E C -1.252 175.112 176.600 -0.393 0.000 1.100 46 E CA -0.371 55.905 56.400 -0.206 0.000 0.768 46 E CB 2.073 31.718 29.700 -0.091 0.000 1.501 46 E HN 0.459 nan 8.360 nan 0.000 0.384 47 V N 3.832 123.419 119.914 -0.545 0.000 2.557 47 V HA -0.068 4.052 4.120 0.000 0.000 0.301 47 V C -0.233 175.570 176.094 -0.486 0.000 1.026 47 V CA 0.772 62.731 62.300 -0.567 0.000 1.137 47 V CB -0.084 31.317 31.823 -0.704 0.000 0.917 47 V HN 0.610 nan 8.190 nan 0.000 0.484 48 H N 6.597 125.635 119.070 -0.053 0.000 2.906 48 H HA 0.355 4.911 4.556 0.000 0.000 0.324 48 H C -2.500 172.855 175.328 0.045 0.000 0.973 48 H CA -1.889 54.156 56.048 -0.005 0.000 1.321 48 H CB 2.105 31.875 29.762 0.014 0.000 1.535 48 H HN 0.432 nan 8.280 nan 0.000 0.518 49 P HA 0.190 nan 4.420 nan 0.000 0.282 49 P C -0.291 177.045 177.300 0.060 0.000 1.262 49 P CA -0.201 62.962 63.100 0.106 0.000 0.773 49 P CB 1.325 33.055 31.700 0.049 0.000 0.879 50 L N 3.804 125.073 121.223 0.077 0.000 2.346 50 L HA 0.601 4.941 4.340 0.000 0.000 0.274 50 L C 0.049 176.837 176.870 -0.136 0.000 1.007 50 L CA -1.186 53.591 54.840 -0.106 0.000 0.818 50 L CB 2.403 44.369 42.059 -0.156 0.000 1.284 50 L HN 0.198 nan 8.230 nan 0.000 0.424 51 V N -0.811 118.849 119.914 -0.423 0.000 2.531 51 V HA 0.606 4.727 4.120 0.000 0.000 0.301 51 V C -0.990 174.705 176.094 -0.665 0.000 1.034 51 V CA -0.671 61.421 62.300 -0.346 0.000 0.865 51 V CB 1.516 33.216 31.823 -0.206 0.000 0.995 51 V HN 0.439 nan 8.190 nan 0.000 0.424 52 F N 1.888 121.705 119.950 -0.223 0.000 2.532 52 F HA 0.674 5.201 4.527 0.000 0.000 0.321 52 F C 0.056 175.740 175.800 -0.193 0.000 1.089 52 F CA -0.593 57.202 58.000 -0.341 0.000 0.926 52 F CB 1.916 40.455 39.000 -0.769 0.000 1.168 52 F HN 0.585 nan 8.300 nan 0.000 0.459 53 H N 0.138 119.257 119.070 0.081 0.000 2.556 53 H HA 0.444 5.000 4.556 0.000 0.000 0.310 53 H C 0.195 175.678 175.328 0.258 0.000 1.057 53 H CA -0.517 55.613 56.048 0.136 0.000 1.264 53 H CB 1.129 30.924 29.762 0.055 0.000 1.404 53 H HN 0.677 nan 8.280 nan 0.000 0.462 54 T N -0.534 114.211 114.554 0.318 0.000 2.922 54 T HA 0.108 4.458 4.350 0.000 0.000 0.281 54 T C 1.280 176.081 174.700 0.169 0.000 1.005 54 T CA -0.899 61.370 62.100 0.281 0.000 0.982 54 T CB 0.911 69.912 68.868 0.223 0.000 1.158 54 T HN 0.624 nan 8.240 nan 0.000 0.566 55 N N -0.284 118.483 118.700 0.112 0.000 2.550 55 N HA -0.046 4.694 4.740 0.000 0.000 0.186 55 N C 0.886 176.433 175.510 0.061 0.000 1.110 55 N CA 0.397 53.492 53.050 0.076 0.000 0.912 55 N CB -0.295 38.221 38.487 0.048 0.000 0.968 55 N HN 0.591 nan 8.380 nan 0.000 0.448 56 R N 0.062 120.600 120.500 0.063 0.000 2.816 56 R HA 0.390 4.730 4.340 0.000 0.000 0.382 56 R C -0.154 176.177 176.300 0.052 0.000 1.140 56 R CA 0.042 56.170 56.100 0.048 0.000 1.050 56 R CB 0.495 30.815 30.300 0.033 0.000 1.396 56 R HN 0.293 nan 8.270 nan 0.000 0.583 57 G N 1.901 110.740 108.800 0.065 0.000 2.690 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 57 G C -2.822 172.091 174.900 0.022 0.000 1.277 57 G CA -1.327 43.802 45.100 0.049 0.000 0.799 57 G HN -0.019 nan 8.290 nan 0.000 0.613 58 P HA 0.462 nan 4.420 nan 0.000 0.268 58 P C 0.167 177.397 177.300 -0.118 0.000 1.208 58 P CA -0.161 62.782 63.100 -0.261 0.000 0.777 58 P CB 0.652 32.128 31.700 -0.374 0.000 0.875 59 I N 0.602 121.115 120.570 -0.094 0.000 2.619 59 I HA 0.410 4.581 4.170 0.000 0.000 0.292 59 I C -1.044 175.058 176.117 -0.024 0.000 1.100 59 I CA -1.000 60.293 61.300 -0.012 0.000 1.043 59 I CB 1.854 39.919 38.000 0.108 0.000 1.239 59 I HN 0.134 nan 8.210 nan 0.000 0.420 60 K N 6.813 127.157 120.400 -0.093 0.000 2.376 60 K HA 0.487 4.807 4.320 0.000 0.000 0.257 60 K C -2.030 174.537 176.600 -0.056 0.000 0.939 60 K CA -0.483 55.784 56.287 -0.035 0.000 0.809 60 K CB 1.342 33.816 32.500 -0.043 0.000 1.121 60 K HN 0.452 nan 8.250 nan 0.000 0.425 61 F N 2.535 122.640 119.950 0.258 0.000 2.427 61 F HA 0.311 4.838 4.527 0.000 0.000 0.346 61 F C 0.488 176.454 175.800 0.276 0.000 1.120 61 F CA -0.895 57.311 58.000 0.343 0.000 1.033 61 F CB 1.318 40.603 39.000 0.475 0.000 1.126 61 F HN 0.378 nan 8.300 nan 0.000 0.462 62 N N 3.209 122.184 118.700 0.458 0.000 2.719 62 N HA 0.140 4.880 4.740 0.000 0.000 0.243 62 N C -0.721 175.100 175.510 0.519 0.000 1.104 62 N CA -0.084 53.207 53.050 0.403 0.000 0.981 62 N CB 1.042 39.758 38.487 0.382 0.000 1.290 62 N HN 0.232 nan 8.380 nan 0.000 0.513 63 V N 2.432 122.611 119.914 0.441 0.000 2.421 63 V HA -0.045 4.075 4.120 0.000 0.000 0.271 63 V C 0.183 176.515 176.094 0.397 0.000 1.031 63 V CA -0.262 62.309 62.300 0.452 0.000 1.032 63 V CB -0.180 31.881 31.823 0.397 0.000 1.009 63 V HN 0.533 nan 8.190 nan 0.000 0.477 64 W N 3.607 125.054 121.300 0.246 0.000 1.738 64 W HA 0.280 4.940 4.660 0.000 0.000 0.399 64 W C 0.662 177.321 176.519 0.233 0.000 0.744 64 W CA -1.050 56.437 57.345 0.237 0.000 1.695 64 W CB -0.009 29.614 29.460 0.271 0.000 1.820 64 W HN 0.576 nan 8.180 nan 0.000 0.262 65 D N 2.020 122.616 120.400 0.326 0.000 2.380 65 D HA -0.036 4.604 4.640 0.000 0.000 0.270 65 D C 0.882 177.324 176.300 0.236 0.000 1.363 65 D CA 0.414 54.574 54.000 0.266 0.000 1.057 65 D CB 0.354 41.310 40.800 0.260 0.000 1.096 65 D HN 0.207 nan 8.370 nan 0.000 0.524 66 T N 0.422 115.117 114.554 0.235 0.000 2.770 66 T HA 0.641 4.991 4.350 0.000 0.000 0.281 66 T C 0.380 175.142 174.700 0.104 0.000 0.981 66 T CA -0.821 61.385 62.100 0.176 0.000 0.955 66 T CB 1.165 70.126 68.868 0.156 0.000 1.060 66 T HN 0.337 nan 8.240 nan 0.000 0.531 67 A N -0.472 122.401 122.820 0.089 0.000 2.303 67 A HA 0.694 5.014 4.320 0.000 0.000 0.317 67 A C 1.283 178.962 177.584 0.158 0.000 1.149 67 A CA -0.363 51.754 52.037 0.133 0.000 0.822 67 A CB 0.686 19.796 19.000 0.182 0.000 1.131 67 A HN 1.102 nan 8.150 nan 0.000 0.493 68 G N 0.850 109.759 108.800 0.182 0.000 2.608 68 G HA2 0.273 4.233 3.960 0.000 0.000 0.210 68 G HA3 0.273 4.233 3.960 0.000 0.000 0.210 68 G C 0.568 175.695 174.900 0.378 0.000 1.139 68 G CA -0.129 45.119 45.100 0.247 0.000 0.812 68 G HN 0.559 nan 8.290 nan 0.000 0.529 69 L N 0.900 122.324 121.223 0.335 0.000 2.467 69 L HA 0.138 4.478 4.340 0.000 0.000 0.270 69 L C 1.844 178.836 176.870 0.203 0.000 1.205 69 L CA -0.367 54.652 54.840 0.297 0.000 0.828 69 L CB 1.096 43.408 42.059 0.423 0.000 1.101 69 L HN 0.116 nan 8.230 nan 0.000 0.479 70 E N 2.355 122.608 120.200 0.088 0.000 2.158 70 E HA -0.144 4.206 4.350 0.000 0.000 0.191 70 E C 1.519 178.085 176.600 -0.056 0.000 0.982 70 E CA 1.090 57.503 56.400 0.022 0.000 0.823 70 E CB 0.340 30.034 29.700 -0.010 0.000 0.766 70 E HN 0.694 nan 8.360 nan 0.000 0.468 71 K N -1.078 119.200 120.400 -0.203 0.000 2.361 71 K HA 0.027 4.347 4.320 0.000 0.000 0.196 71 K C 0.840 177.226 176.600 -0.357 0.000 1.039 71 K CA 0.272 56.356 56.287 -0.340 0.000 1.001 71 K CB -0.070 32.127 32.500 -0.505 0.000 0.795 71 K HN -0.058 nan 8.250 nan 0.000 0.495 72 F N 1.837 121.825 119.950 0.063 0.000 2.668 72 F HA 0.370 4.897 4.527 0.000 0.000 0.297 72 F C 1.885 177.727 175.800 0.070 0.000 1.124 72 F CA -0.799 57.240 58.000 0.064 0.000 1.353 72 F CB 0.144 39.181 39.000 0.063 0.000 0.992 72 F HN 0.094 nan 8.300 nan 0.000 0.524 73 G N 0.688 109.584 108.800 0.160 0.000 2.545 73 G HA2 0.182 4.142 3.960 0.000 0.000 0.217 73 G HA3 0.182 4.142 3.960 0.000 0.000 0.217 73 G C 1.246 176.190 174.900 0.074 0.000 1.218 73 G CA 0.968 46.136 45.100 0.113 0.000 0.787 73 G HN 0.759 nan 8.290 nan 0.000 0.571 74 G N -0.984 107.886 108.800 0.116 0.000 2.445 74 G HA2 -0.134 3.826 3.960 0.000 0.000 0.212 74 G HA3 -0.134 3.826 3.960 0.000 0.000 0.212 74 G C -0.024 175.013 174.900 0.228 0.000 1.217 74 G CA -0.189 45.034 45.100 0.205 0.000 1.002 74 G HN 0.812 nan 8.290 nan 0.000 0.574 75 L N 2.230 123.779 121.223 0.543 0.000 2.648 75 L HA 0.287 4.627 4.340 0.000 0.000 0.238 75 L C 2.172 179.301 176.870 0.433 0.000 1.316 75 L CA -0.428 54.702 54.840 0.483 0.000 1.241 75 L CB -0.274 42.015 42.059 0.383 0.000 1.499 75 L HN 0.561 nan 8.230 nan 0.000 0.411 76 R N 0.959 121.469 120.500 0.017 0.000 2.491 76 R HA -0.269 4.071 4.340 0.000 0.000 0.201 76 R C 1.427 177.457 176.300 -0.449 0.000 1.000 76 R CA 2.414 58.379 56.100 -0.227 0.000 0.746 76 R CB -0.704 29.538 30.300 -0.096 0.000 0.823 76 R HN 0.612 nan 8.270 nan 0.000 0.407 77 D N -0.155 120.008 120.400 -0.395 0.000 2.350 77 D HA -0.073 4.568 4.640 0.000 0.000 0.216 77 D C 1.821 177.915 176.300 -0.344 0.000 0.968 77 D CA 1.201 54.827 54.000 -0.623 0.000 0.894 77 D CB -0.523 40.167 40.800 -0.183 0.000 0.909 77 D HN 0.554 nan 8.370 nan 0.000 0.520 78 G N 0.312 109.065 108.800 -0.078 0.000 2.448 78 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 78 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 78 G C 1.125 176.048 174.900 0.038 0.000 1.127 78 G CA 0.408 45.524 45.100 0.027 0.000 0.766 78 G HN 0.225 nan 8.290 nan 0.000 0.552 79 Y N -0.256 119.916 120.300 -0.212 0.000 2.314 79 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 79 Y C 2.514 178.277 175.900 -0.227 0.000 1.129 79 Y CA -0.187 57.840 58.100 -0.122 0.000 1.201 79 Y CB -0.589 37.978 38.460 0.178 0.000 0.999 79 Y HN 0.219 nan 8.280 nan 0.000 0.541 80 Y N 0.000 120.318 120.300 0.030 0.000 2.242 80 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 80 Y C 1.302 177.126 175.900 -0.127 0.000 1.137 80 Y CA -0.683 57.383 58.100 -0.056 0.000 1.181 80 Y CB -1.386 37.090 38.460 0.027 0.000 0.989 80 Y HN -0.079 nan 8.280 nan 0.000 0.527 81 I N 1.918 122.511 120.570 0.039 0.000 3.075 81 I HA -0.348 3.822 4.170 0.000 0.000 0.320 81 I C 1.070 177.151 176.117 -0.060 0.000 1.211 81 I CA 1.032 62.327 61.300 -0.007 0.000 1.463 81 I CB -0.013 37.973 38.000 -0.024 0.000 1.308 81 I HN 0.425 nan 8.210 nan 0.000 0.553 82 Q N 1.187 120.976 119.800 -0.018 0.000 2.374 82 Q HA -0.235 4.105 4.340 0.000 0.000 0.218 82 Q C 0.333 176.328 176.000 -0.009 0.000 0.691 82 Q CA 0.718 56.513 55.803 -0.014 0.000 1.340 82 Q CB -1.341 27.382 28.738 -0.024 0.000 1.498 82 Q HN 0.876 nan 8.270 nan 0.000 0.739 83 A N 0.653 123.463 122.820 -0.016 0.000 2.448 83 A HA 0.154 4.474 4.320 0.000 0.000 0.239 83 A C 0.844 178.470 177.584 0.070 0.000 1.080 83 A CA 0.768 52.811 52.037 0.011 0.000 0.779 83 A CB 0.299 19.303 19.000 0.007 0.000 1.026 83 A HN 0.379 nan 8.150 nan 0.000 0.499 84 Q N -1.239 118.633 119.800 0.120 0.000 2.113 84 Q HA 0.301 4.641 4.340 0.000 0.000 0.225 84 Q C -0.610 175.452 176.000 0.105 0.000 0.786 84 Q CA 0.404 56.291 55.803 0.139 0.000 0.989 84 Q CB 0.786 29.681 28.738 0.262 0.000 1.174 84 Q HN 1.068 nan 8.270 nan 0.000 0.470 85 C N -2.940 116.433 119.300 0.121 0.000 3.045 85 C HA 0.875 5.335 4.460 0.000 0.000 0.338 85 C C -1.458 173.605 174.990 0.122 0.000 1.267 85 C CA -0.906 58.185 59.018 0.122 0.000 1.177 85 C CB 0.702 28.525 27.740 0.139 0.000 1.380 85 C HN 0.231 nan 8.230 nan 0.000 0.469 86 A N 0.978 123.860 122.820 0.104 0.000 2.593 86 A HA 0.970 5.290 4.320 0.000 0.000 0.290 86 A C -1.438 176.169 177.584 0.038 0.000 1.126 86 A CA -0.734 51.339 52.037 0.059 0.000 0.695 86 A CB 1.289 20.295 19.000 0.010 0.000 1.290 86 A HN 1.465 nan 8.150 nan 0.000 0.414 87 I N 1.466 122.035 120.570 -0.002 0.000 2.529 87 I HA 0.298 4.468 4.170 0.000 0.000 0.284 87 I C -1.020 175.068 176.117 -0.049 0.000 1.088 87 I CA -0.063 61.211 61.300 -0.042 0.000 1.062 87 I CB 1.523 39.460 38.000 -0.105 0.000 1.218 87 I HN 0.478 nan 8.210 nan 0.000 0.442 88 I N 6.116 126.679 120.570 -0.013 0.000 2.396 88 I HA 0.439 4.610 4.170 0.000 0.000 0.292 88 I C -0.135 175.990 176.117 0.013 0.000 0.999 88 I CA -0.204 61.086 61.300 -0.017 0.000 1.310 88 I CB 1.540 39.581 38.000 0.069 0.000 1.404 88 I HN 0.540 nan 8.210 nan 0.000 0.496 89 M N 7.664 127.243 119.600 -0.034 0.000 2.393 89 M HA 0.534 5.015 4.480 0.000 0.000 0.299 89 M C -1.562 174.809 176.300 0.118 0.000 1.103 89 M CA -0.549 54.747 55.300 -0.007 0.000 0.910 89 M CB 2.117 34.629 32.600 -0.148 0.000 1.659 89 M HN 0.553 nan 8.290 nan 0.000 0.445 90 F N 0.501 120.439 119.950 -0.020 0.000 2.640 90 F HA 0.784 5.311 4.527 0.000 0.000 0.324 90 F C -1.262 174.552 175.800 0.024 0.000 1.077 90 F CA -1.067 56.951 58.000 0.029 0.000 0.965 90 F CB 1.042 40.120 39.000 0.129 0.000 1.351 90 F HN 0.417 nan 8.300 nan 0.000 0.487 91 D N 1.053 121.500 120.400 0.078 0.000 2.303 91 D HA 0.280 4.920 4.640 0.000 0.000 0.236 91 D C 0.785 177.107 176.300 0.037 0.000 1.068 91 D CA -0.693 53.284 54.000 -0.038 0.000 0.830 91 D CB 2.062 42.860 40.800 -0.003 0.000 1.109 91 D HN 0.626 nan 8.370 nan 0.000 0.496 92 V N 1.735 121.609 119.914 -0.066 0.000 3.241 92 V HA -0.067 4.053 4.120 0.000 0.000 0.269 92 V C 1.243 177.353 176.094 0.027 0.000 1.151 92 V CA 1.777 64.082 62.300 0.008 0.000 1.158 92 V CB -1.264 30.531 31.823 -0.047 0.000 0.764 92 V HN 0.626 nan 8.190 nan 0.000 0.508 93 T N -1.831 112.733 114.554 0.016 0.000 3.107 93 T HA 0.203 4.554 4.350 0.000 0.000 0.249 93 T C 0.843 175.566 174.700 0.038 0.000 1.096 93 T CA 0.847 62.957 62.100 0.017 0.000 1.012 93 T CB 0.030 68.899 68.868 0.001 0.000 0.977 93 T HN 0.503 nan 8.240 nan 0.000 0.527 94 S N 0.508 116.250 115.700 0.070 0.000 2.789 94 S HA 0.368 4.838 4.470 0.000 0.000 0.286 94 S C 0.867 175.549 174.600 0.136 0.000 1.153 94 S CA -0.899 57.352 58.200 0.085 0.000 1.084 94 S CB 0.751 63.995 63.200 0.073 0.000 1.036 94 S HN 0.212 nan 8.310 nan 0.000 0.484 95 R N 2.274 122.844 120.500 0.116 0.000 2.127 95 R HA -0.083 4.258 4.340 0.000 0.000 0.238 95 R C 1.827 178.217 176.300 0.151 0.000 1.134 95 R CA 1.697 57.884 56.100 0.144 0.000 0.975 95 R CB -0.577 29.782 30.300 0.098 0.000 0.865 95 R HN 0.592 nan 8.270 nan 0.000 0.447 96 V N 0.928 120.906 119.914 0.107 0.000 2.453 96 V HA -0.257 3.863 4.120 0.000 0.000 0.252 96 V C 2.522 178.678 176.094 0.104 0.000 1.068 96 V CA 2.303 64.654 62.300 0.084 0.000 1.070 96 V CB -1.181 30.683 31.823 0.069 0.000 0.664 96 V HN 0.530 nan 8.190 nan 0.000 0.461 97 T N -2.937 111.712 114.554 0.159 0.000 3.085 97 T HA -0.134 4.216 4.350 0.000 0.000 0.263 97 T C 1.650 176.480 174.700 0.217 0.000 1.127 97 T CA 1.129 63.351 62.100 0.204 0.000 1.103 97 T CB -0.403 68.599 68.868 0.222 0.000 0.921 97 T HN 0.561 nan 8.240 nan 0.000 0.510 98 Y N 1.454 121.763 120.300 0.016 0.000 2.479 98 Y HA 0.413 4.963 4.550 0.000 0.000 0.283 98 Y C 2.037 177.782 175.900 -0.258 0.000 1.109 98 Y CA 0.246 58.173 58.100 -0.288 0.000 1.239 98 Y CB 0.229 38.476 38.460 -0.355 0.000 1.108 98 Y HN 0.041 nan 8.280 nan 0.000 0.548 99 K N 0.123 120.407 120.400 -0.194 0.000 2.432 99 K HA -0.033 4.287 4.320 0.000 0.000 0.196 99 K C 0.942 177.394 176.600 -0.248 0.000 1.038 99 K CA 1.182 57.319 56.287 -0.250 0.000 0.986 99 K CB -0.115 32.340 32.500 -0.075 0.000 0.782 99 K HN 0.443 nan 8.250 nan 0.000 0.485 100 N N -0.186 118.414 118.700 -0.166 0.000 2.325 100 N HA -0.029 4.711 4.740 0.000 0.000 0.182 100 N C 1.341 176.784 175.510 -0.112 0.000 1.088 100 N CA -0.115 52.863 53.050 -0.121 0.000 0.879 100 N CB 0.486 38.975 38.487 0.004 0.000 0.983 100 N HN -0.148 nan 8.380 nan 0.000 0.471 101 V N 2.098 121.886 119.914 -0.209 0.000 2.278 101 V HA -0.215 3.905 4.120 0.000 0.000 0.251 101 V C -0.772 175.076 176.094 -0.410 0.000 1.062 101 V CA 1.987 64.131 62.300 -0.260 0.000 1.038 101 V CB -1.266 30.163 31.823 -0.657 0.000 0.646 101 V HN 0.245 nan 8.190 nan 0.000 0.447 102 P HA -0.121 nan 4.420 nan 0.000 0.216 102 P C 1.311 178.554 177.300 -0.095 0.000 1.150 102 P CA 1.437 64.276 63.100 -0.435 0.000 0.843 102 P CB -0.177 31.358 31.700 -0.274 0.000 0.787 103 N N -1.701 116.895 118.700 -0.173 0.000 2.188 103 N HA -0.152 4.588 4.740 0.000 0.000 0.184 103 N C 1.689 177.087 175.510 -0.187 0.000 1.018 103 N CA 1.164 54.085 53.050 -0.215 0.000 0.858 103 N CB -0.831 37.434 38.487 -0.371 0.000 0.989 103 N HN 0.351 nan 8.380 nan 0.000 0.426 104 W N 0.644 121.925 121.300 -0.031 0.000 2.407 104 W HA -0.086 4.574 4.660 0.000 0.000 0.305 104 W C 2.523 179.056 176.519 0.022 0.000 1.196 104 W CA 0.859 58.207 57.345 0.004 0.000 1.311 104 W CB -0.740 28.713 29.460 -0.011 0.000 1.135 104 W HN 0.284 nan 8.180 nan 0.000 0.514 105 H N 0.601 119.780 119.070 0.181 0.000 2.422 105 H HA -0.134 4.422 4.556 0.000 0.000 0.298 105 H C 2.325 177.734 175.328 0.135 0.000 1.098 105 H CA 2.186 58.331 56.048 0.161 0.000 1.315 105 H CB -0.121 29.795 29.762 0.257 0.000 1.382 105 H HN -0.020 nan 8.280 nan 0.000 0.523 106 R N 0.336 120.874 120.500 0.063 0.000 2.109 106 R HA -0.155 4.185 4.340 0.000 0.000 0.227 106 R C 1.558 177.847 176.300 -0.019 0.000 1.132 106 R CA 2.122 58.219 56.100 -0.005 0.000 0.907 106 R CB -0.409 29.904 30.300 0.021 0.000 0.825 106 R HN 0.360 nan 8.270 nan 0.000 0.432 107 D N 0.752 121.179 120.400 0.046 0.000 2.170 107 D HA -0.220 4.420 4.640 0.000 0.000 0.193 107 D C 1.802 178.215 176.300 0.188 0.000 1.004 107 D CA 1.302 55.384 54.000 0.136 0.000 0.860 107 D CB -0.348 40.592 40.800 0.234 0.000 0.931 107 D HN 0.217 nan 8.370 nan 0.000 0.448 108 L N 0.673 121.945 121.223 0.081 0.000 2.027 108 L HA -0.110 4.230 4.340 0.000 0.000 0.206 108 L C 2.300 179.145 176.870 -0.042 0.000 1.074 108 L CA 1.463 56.269 54.840 -0.057 0.000 0.745 108 L CB -0.714 41.221 42.059 -0.206 0.000 0.898 108 L HN 0.111 nan 8.230 nan 0.000 0.433 109 V N -2.824 117.006 119.914 -0.140 0.000 2.871 109 V HA -0.058 4.062 4.120 0.000 0.000 0.256 109 V C 2.416 178.487 176.094 -0.038 0.000 1.082 109 V CA 1.172 63.399 62.300 -0.121 0.000 1.105 109 V CB -1.011 30.663 31.823 -0.249 0.000 0.713 109 V HN 0.437 nan 8.190 nan 0.000 0.473 110 R N 0.120 120.612 120.500 -0.013 0.000 2.285 110 R HA 0.084 4.424 4.340 0.000 0.000 0.213 110 R C 1.882 178.209 176.300 0.045 0.000 1.068 110 R CA 1.242 57.353 56.100 0.018 0.000 1.004 110 R CB -0.131 30.183 30.300 0.025 0.000 0.873 110 R HN 0.566 nan 8.270 nan 0.000 0.467 111 V N -0.954 119.004 119.914 0.074 0.000 3.048 111 V HA 0.022 4.143 4.120 0.000 0.000 0.241 111 V C 0.573 176.708 176.094 0.068 0.000 1.129 111 V CA 0.514 62.871 62.300 0.095 0.000 1.128 111 V CB 0.845 32.784 31.823 0.193 0.000 0.849 111 V HN 0.205 nan 8.190 nan 0.000 0.475 112 C N 1.103 120.434 119.300 0.052 0.000 2.294 112 C HA 0.485 4.945 4.460 0.000 0.000 0.319 112 C C 1.484 176.487 174.990 0.022 0.000 1.164 112 C CA -0.680 58.359 59.018 0.035 0.000 1.497 112 C CB 0.498 28.257 27.740 0.031 0.000 2.061 112 C HN 0.436 nan 8.230 nan 0.000 0.438 113 E N 1.721 121.937 120.200 0.025 0.000 2.047 113 E HA -0.091 4.259 4.350 0.000 0.000 0.191 113 E C 0.811 177.431 176.600 0.033 0.000 0.987 113 E CA 1.386 57.800 56.400 0.023 0.000 0.799 113 E CB 0.115 29.828 29.700 0.023 0.000 0.752 113 E HN 0.688 nan 8.360 nan 0.000 0.449 114 N N -0.067 118.656 118.700 0.038 0.000 2.607 114 N HA 0.222 4.962 4.740 0.000 0.000 0.271 114 N C -1.570 173.969 175.510 0.049 0.000 1.142 114 N CA -0.366 52.713 53.050 0.047 0.000 0.810 114 N CB 0.361 38.871 38.487 0.039 0.000 1.306 114 N HN 0.099 nan 8.380 nan 0.000 0.536 115 I N -0.494 120.115 120.570 0.065 0.000 2.607 115 I HA 0.622 4.792 4.170 0.000 0.000 0.290 115 I C -2.696 173.482 176.117 0.102 0.000 1.129 115 I CA -2.360 58.979 61.300 0.065 0.000 1.042 115 I CB 2.387 40.425 38.000 0.063 0.000 1.242 115 I HN 0.061 nan 8.210 nan 0.000 0.421 116 P HA 0.247 nan 4.420 nan 0.000 0.258 116 P C -0.796 176.677 177.300 0.288 0.000 1.187 116 P CA 0.615 63.820 63.100 0.175 0.000 0.767 116 P CB 0.288 31.967 31.700 -0.035 0.000 0.770 117 I N 2.653 123.438 120.570 0.360 0.000 2.797 117 I HA 0.499 4.669 4.170 0.000 0.000 0.307 117 I C -0.274 175.943 176.117 0.167 0.000 1.033 117 I CA -1.194 60.254 61.300 0.247 0.000 1.071 117 I CB 2.290 40.411 38.000 0.202 0.000 1.255 117 I HN -0.032 nan 8.210 nan 0.000 0.445 118 V N 4.509 124.454 119.914 0.051 0.000 2.789 118 V HA 0.404 4.524 4.120 0.000 0.000 0.311 118 V C -0.829 175.238 176.094 -0.046 0.000 1.073 118 V CA -0.697 61.535 62.300 -0.113 0.000 0.921 118 V CB 2.351 34.104 31.823 -0.117 0.000 1.009 118 V HN 0.390 nan 8.190 nan 0.000 0.426 119 L N 4.216 125.419 121.223 -0.035 0.000 2.296 119 L HA 0.695 5.035 4.340 0.000 0.000 0.286 119 L C -0.618 176.286 176.870 0.058 0.000 1.023 119 L CA 0.217 55.144 54.840 0.144 0.000 0.812 119 L CB 0.961 43.216 42.059 0.327 0.000 1.223 119 L HN 0.834 nan 8.230 nan 0.000 0.421 120 C N 3.950 123.263 119.300 0.022 0.000 2.322 120 C HA 0.699 5.159 4.460 0.000 0.000 0.324 120 C C 0.745 175.500 174.990 -0.393 0.000 1.249 120 C CA -1.004 57.858 59.018 -0.259 0.000 1.453 120 C CB 0.655 28.174 27.740 -0.367 0.000 2.145 120 C HN 0.982 nan 8.230 nan 0.000 0.466 121 G N 3.212 111.680 108.800 -0.552 0.000 2.448 121 G HA2 0.337 4.297 3.960 0.000 0.000 0.309 121 G HA3 0.337 4.297 3.960 0.000 0.000 0.309 121 G C -0.299 174.283 174.900 -0.530 0.000 1.027 121 G CA 0.080 44.591 45.100 -0.982 0.000 1.104 121 G HN 0.720 nan 8.290 nan 0.000 0.428 122 N N 1.287 119.693 118.700 -0.491 0.000 2.476 122 N HA 0.337 5.077 4.740 0.000 0.000 0.275 122 N C 0.525 175.927 175.510 -0.181 0.000 1.190 122 N CA -0.549 52.337 53.050 -0.273 0.000 0.977 122 N CB 0.773 39.120 38.487 -0.234 0.000 1.200 122 N HN 0.359 nan 8.380 nan 0.000 0.515 123 K N -0.466 119.876 120.400 -0.096 0.000 3.365 123 K HA -0.118 4.202 4.320 0.000 0.000 0.291 123 K C 0.768 177.322 176.600 -0.075 0.000 1.295 123 K CA 0.799 57.047 56.287 -0.064 0.000 0.851 123 K CB -2.234 30.232 32.500 -0.057 0.000 1.406 123 K HN 0.401 nan 8.250 nan 0.000 0.506 124 V N -1.180 118.686 119.914 -0.081 0.000 2.720 124 V HA -0.250 3.870 4.120 0.000 0.000 0.256 124 V C 1.987 177.999 176.094 -0.137 0.000 1.082 124 V CA 1.986 64.223 62.300 -0.105 0.000 1.101 124 V CB -0.359 31.392 31.823 -0.120 0.000 0.693 124 V HN 0.473 nan 8.190 nan 0.000 0.479 125 D N 1.375 121.701 120.400 -0.124 0.000 2.219 125 D HA -0.108 4.532 4.640 0.000 0.000 0.205 125 D C 1.040 177.279 176.300 -0.102 0.000 0.970 125 D CA 0.589 54.509 54.000 -0.133 0.000 0.851 125 D CB -0.373 40.349 40.800 -0.131 0.000 0.943 125 D HN 0.562 nan 8.370 nan 0.000 0.488 126 I N 1.558 122.082 120.570 -0.077 0.000 2.494 126 I HA -0.012 4.158 4.170 0.000 0.000 0.289 126 I C 1.293 177.378 176.117 -0.055 0.000 1.106 126 I CA -0.430 60.836 61.300 -0.056 0.000 1.369 126 I CB 0.833 38.811 38.000 -0.037 0.000 1.410 126 I HN -0.271 nan 8.210 nan 0.000 0.523 127 K N 3.317 123.685 120.400 -0.052 0.000 2.113 127 K HA -0.196 4.124 4.320 0.000 0.000 0.208 127 K C 0.594 177.172 176.600 -0.038 0.000 1.047 127 K CA 1.317 57.575 56.287 -0.049 0.000 0.928 127 K CB -0.291 32.184 32.500 -0.042 0.000 0.716 127 K HN 0.503 nan 8.250 nan 0.000 0.446 128 D N 0.670 121.053 120.400 -0.028 0.000 2.558 128 D HA 0.015 4.655 4.640 0.000 0.000 0.221 128 D C -0.768 175.521 176.300 -0.018 0.000 1.143 128 D CA -0.167 53.821 54.000 -0.020 0.000 1.010 128 D CB -0.036 40.756 40.800 -0.013 0.000 1.068 128 D HN -0.022 nan 8.370 nan 0.000 0.511 129 R N 2.408 122.894 120.500 -0.022 0.000 2.248 129 R HA 0.128 4.468 4.340 0.000 0.000 0.328 129 R C 0.684 176.978 176.300 -0.009 0.000 1.067 129 R CA -0.355 55.734 56.100 -0.019 0.000 0.924 129 R CB 0.557 30.840 30.300 -0.028 0.000 1.013 129 R HN 0.046 nan 8.270 nan 0.000 0.454 130 K N 3.077 123.478 120.400 0.001 0.000 2.426 130 K HA 0.088 4.409 4.320 0.000 0.000 0.193 130 K C -0.085 176.520 176.600 0.009 0.000 1.028 130 K CA 0.318 56.610 56.287 0.008 0.000 1.047 130 K CB 0.715 33.226 32.500 0.019 0.000 0.821 130 K HN 0.329 nan 8.250 nan 0.000 0.513 131 V N 2.818 122.736 119.914 0.006 0.000 2.276 131 V HA 0.152 4.272 4.120 0.000 0.000 0.268 131 V C -0.297 175.775 176.094 -0.038 0.000 1.032 131 V CA -0.995 61.296 62.300 -0.015 0.000 0.810 131 V CB 0.813 32.650 31.823 0.024 0.000 1.060 131 V HN -0.029 nan 8.190 nan 0.000 0.446 132 K N 2.417 122.789 120.400 -0.045 0.000 2.485 132 K HA 0.304 4.624 4.320 0.000 0.000 0.277 132 K C 1.453 178.014 176.600 -0.064 0.000 0.990 132 K CA 0.627 56.889 56.287 -0.042 0.000 0.994 132 K CB 0.668 33.147 32.500 -0.034 0.000 0.906 132 K HN 0.617 nan 8.250 nan 0.000 0.488 133 A N 3.646 126.443 122.820 -0.038 0.000 1.986 133 A HA -0.279 4.041 4.320 0.000 0.000 0.220 133 A C 1.676 179.218 177.584 -0.069 0.000 1.171 133 A CA 2.175 54.186 52.037 -0.044 0.000 0.640 133 A CB -0.624 18.378 19.000 0.004 0.000 0.811 133 A HN 0.848 nan 8.150 nan 0.000 0.451 134 K N -0.329 120.040 120.400 -0.052 0.000 2.218 134 K HA -0.110 4.210 4.320 0.000 0.000 0.205 134 K C 1.593 178.155 176.600 -0.064 0.000 1.046 134 K CA 2.109 58.368 56.287 -0.047 0.000 0.933 134 K CB -0.439 32.042 32.500 -0.033 0.000 0.728 134 K HN 0.283 nan 8.250 nan 0.000 0.454 135 S N 0.603 116.241 115.700 -0.103 0.000 2.458 135 S HA 0.199 4.669 4.470 0.000 0.000 0.223 135 S C 0.689 175.183 174.600 -0.177 0.000 1.019 135 S CA -0.032 58.096 58.200 -0.120 0.000 0.937 135 S CB -0.095 63.016 63.200 -0.148 0.000 0.788 135 S HN 0.198 nan 8.310 nan 0.000 0.511 136 I N 3.299 123.702 120.570 -0.278 0.000 2.357 136 I HA 0.065 4.235 4.170 0.000 0.000 0.300 136 I C 0.684 176.783 176.117 -0.031 0.000 1.159 136 I CA -0.113 61.006 61.300 -0.303 0.000 1.339 136 I CB 0.347 38.076 38.000 -0.452 0.000 1.458 136 I HN 0.075 nan 8.210 nan 0.000 0.577 137 V N 1.914 121.885 119.914 0.095 0.000 3.382 137 V HA 0.095 4.215 4.120 0.000 0.000 0.296 137 V C 1.355 177.381 176.094 -0.114 0.000 1.529 137 V CA -0.077 62.184 62.300 -0.066 0.000 1.048 137 V CB -0.583 31.193 31.823 -0.077 0.000 0.878 137 V HN 0.578 nan 8.190 nan 0.000 0.442 138 F N 3.639 123.584 119.950 -0.009 0.000 2.161 138 F HA -0.175 4.352 4.527 0.000 0.000 0.300 138 F C 2.644 178.358 175.800 -0.144 0.000 1.089 138 F CA 2.549 60.491 58.000 -0.097 0.000 1.282 138 F CB -0.129 38.778 39.000 -0.154 0.000 1.010 138 F HN 0.522 nan 8.300 nan 0.000 0.485 139 H N -0.517 118.524 119.070 -0.048 0.000 2.456 139 H HA -0.080 4.477 4.556 0.000 0.000 0.296 139 H C 2.224 177.413 175.328 -0.231 0.000 1.079 139 H CA 1.332 57.297 56.048 -0.140 0.000 1.322 139 H CB -1.009 28.739 29.762 -0.024 0.000 1.388 139 H HN 0.222 nan 8.280 nan 0.000 0.538 140 R N 1.333 121.405 120.500 -0.713 0.000 2.103 140 R HA -0.151 4.189 4.340 0.000 0.000 0.234 140 R C 2.273 178.387 176.300 -0.311 0.000 1.132 140 R CA 2.607 58.415 56.100 -0.487 0.000 0.925 140 R CB -0.010 30.020 30.300 -0.450 0.000 0.842 140 R HN 0.396 nan 8.270 nan 0.000 0.430 141 K N 0.180 120.374 120.400 -0.343 0.000 2.432 141 K HA 0.029 4.349 4.320 0.000 0.000 0.196 141 K C 1.015 177.451 176.600 -0.273 0.000 1.038 141 K CA 1.027 57.153 56.287 -0.269 0.000 0.986 141 K CB 0.292 32.640 32.500 -0.253 0.000 0.782 141 K HN -0.038 nan 8.250 nan 0.000 0.485 142 K N 0.989 121.161 120.400 -0.380 0.000 2.358 142 K HA 0.159 4.479 4.320 0.000 0.000 0.197 142 K C -0.534 175.976 176.600 -0.149 0.000 1.025 142 K CA -0.055 56.040 56.287 -0.320 0.000 1.104 142 K CB -0.212 31.895 32.500 -0.654 0.000 0.855 142 K HN 0.319 nan 8.250 nan 0.000 0.531 143 N N 1.596 120.222 118.700 -0.124 0.000 2.696 143 N HA -0.204 4.537 4.740 0.000 0.000 0.256 143 N C -0.918 174.613 175.510 0.034 0.000 1.031 143 N CA 0.294 53.328 53.050 -0.026 0.000 0.730 143 N CB -1.237 37.255 38.487 0.009 0.000 0.894 143 N HN 0.150 nan 8.380 nan 0.000 0.544 144 L N 0.166 121.401 121.223 0.020 0.000 2.322 144 L HA 0.436 4.776 4.340 0.000 0.000 0.269 144 L C 0.594 177.417 176.870 -0.079 0.000 1.012 144 L CA -0.879 53.977 54.840 0.026 0.000 0.815 144 L CB 1.409 43.506 42.059 0.062 0.000 1.295 144 L HN 0.091 nan 8.230 nan 0.000 0.438 145 Q N 0.894 120.451 119.800 -0.406 0.000 2.259 145 Q HA 0.304 4.645 4.340 0.000 0.000 0.246 145 Q C -1.643 174.008 176.000 -0.581 0.000 0.920 145 Q CA 0.052 55.395 55.803 -0.766 0.000 0.895 145 Q CB 1.189 28.783 28.738 -1.907 0.000 1.220 145 Q HN 0.389 nan 8.270 nan 0.000 0.439 146 Y N 2.726 122.517 120.300 -0.848 0.000 2.545 146 Y HA 0.619 5.169 4.550 0.000 0.000 0.348 146 Y C -1.898 173.496 175.900 -0.842 0.000 1.002 146 Y CA -0.804 56.849 58.100 -0.744 0.000 1.039 146 Y CB 1.375 39.264 38.460 -0.952 0.000 1.271 146 Y HN 0.720 nan 8.280 nan 0.000 0.467 147 Y N 1.807 121.263 120.300 -1.407 0.000 2.571 147 Y HA 0.303 4.853 4.550 0.000 0.000 0.341 147 Y C -1.146 174.086 175.900 -1.114 0.000 1.076 147 Y CA -1.401 56.116 58.100 -0.972 0.000 1.029 147 Y CB 1.665 39.801 38.460 -0.538 0.000 1.308 147 Y HN 0.510 nan 8.280 nan 0.000 0.461 148 D N 2.961 123.191 120.400 -0.282 0.000 2.274 148 D HA 0.512 5.152 4.640 0.000 0.000 0.239 148 D C -0.608 175.713 176.300 0.036 0.000 1.104 148 D CA 0.062 54.025 54.000 -0.061 0.000 0.840 148 D CB 0.640 41.567 40.800 0.211 0.000 1.100 148 D HN 0.537 nan 8.370 nan 0.000 0.477 149 I N -1.034 119.518 120.570 -0.030 0.000 3.042 149 I HA 0.735 4.905 4.170 0.000 0.000 0.310 149 I C -0.839 175.322 176.117 0.074 0.000 1.117 149 I CA -0.840 60.477 61.300 0.028 0.000 1.003 149 I CB 2.463 40.373 38.000 -0.150 0.000 1.228 149 I HN 0.163 nan 8.210 nan 0.000 0.443 150 S N 1.900 117.683 115.700 0.138 0.000 2.720 150 S HA 0.672 5.142 4.470 0.000 0.000 0.278 150 S C 0.250 174.904 174.600 0.091 0.000 1.172 150 S CA 0.027 58.272 58.200 0.075 0.000 1.019 150 S CB 1.670 64.892 63.200 0.036 0.000 1.049 150 S HN 0.990 nan 8.310 nan 0.000 0.483 151 A N 4.328 127.239 122.820 0.152 0.000 2.167 151 A HA 0.141 4.461 4.320 0.000 0.000 0.214 151 A C 1.781 179.375 177.584 0.016 0.000 1.151 151 A CA 0.874 53.053 52.037 0.237 0.000 0.735 151 A CB -0.218 19.048 19.000 0.443 0.000 0.802 151 A HN 0.748 nan 8.150 nan 0.000 0.467 152 K N -0.023 120.264 120.400 -0.188 0.000 2.400 152 K HA 0.004 4.324 4.320 0.000 0.000 0.194 152 K C 1.087 177.407 176.600 -0.467 0.000 1.033 152 K CA 1.135 57.001 56.287 -0.702 0.000 1.021 152 K CB 0.126 32.221 32.500 -0.675 0.000 0.808 152 K HN 0.545 nan 8.250 nan 0.000 0.505 153 S N -1.474 114.061 115.700 -0.275 0.000 2.893 153 S HA 0.148 4.618 4.470 0.000 0.000 0.258 153 S C -0.139 174.361 174.600 -0.167 0.000 1.034 153 S CA -0.429 57.654 58.200 -0.196 0.000 1.167 153 S CB -0.297 62.831 63.200 -0.120 0.000 1.137 153 S HN 0.417 nan 8.310 nan 0.000 0.650 154 N N 0.427 118.940 118.700 -0.311 0.000 2.714 154 N HA -0.240 4.500 4.740 0.000 0.000 0.250 154 N C -0.776 174.738 175.510 0.007 0.000 1.117 154 N CA 0.587 53.385 53.050 -0.419 0.000 0.719 154 N CB -1.429 36.807 38.487 -0.418 0.000 1.081 154 N HN 0.708 nan 8.380 nan 0.000 0.557 155 Y N 1.761 122.037 120.300 -0.041 0.000 2.436 155 Y HA 0.132 4.682 4.550 0.000 0.000 0.336 155 Y C 0.953 176.898 175.900 0.076 0.000 1.049 155 Y CA 0.188 58.296 58.100 0.013 0.000 1.294 155 Y CB 0.093 38.538 38.460 -0.026 0.000 1.179 155 Y HN 0.154 nan 8.280 nan 0.000 0.520 156 N N 4.738 123.101 118.700 -0.562 0.000 2.696 156 N HA -0.372 4.368 4.740 0.000 0.000 0.249 156 N C 0.853 176.353 175.510 -0.017 0.000 1.090 156 N CA 0.783 53.589 53.050 -0.406 0.000 0.716 156 N CB -1.130 36.987 38.487 -0.616 0.000 1.020 156 N HN 0.827 nan 8.380 nan 0.000 0.548 157 F N 0.766 120.715 119.950 -0.001 0.000 2.087 157 F HA -0.247 4.280 4.527 0.000 0.000 0.299 157 F C 1.944 177.979 175.800 0.392 0.000 1.100 157 F CA 1.494 59.636 58.000 0.237 0.000 1.226 157 F CB 0.178 39.324 39.000 0.243 0.000 0.983 157 F HN 0.224 nan 8.300 nan 0.000 0.479 158 E N -0.604 119.753 120.200 0.263 0.000 2.501 158 E HA -0.032 4.318 4.350 0.000 0.000 0.200 158 E C 1.549 178.214 176.600 0.107 0.000 1.016 158 E CA -0.321 56.196 56.400 0.196 0.000 0.921 158 E CB 0.325 30.122 29.700 0.162 0.000 1.034 158 E HN 0.246 nan 8.360 nan 0.000 0.468 159 K N 0.624 120.948 120.400 -0.126 0.000 2.002 159 K HA -0.082 4.238 4.320 0.000 0.000 0.209 159 K C -0.810 175.573 176.600 -0.361 0.000 1.048 159 K CA 1.217 57.198 56.287 -0.510 0.000 0.930 159 K CB -1.478 30.238 32.500 -1.305 0.000 0.714 159 K HN 0.112 nan 8.250 nan 0.000 0.438 160 P HA -0.133 nan 4.420 nan 0.000 0.216 160 P C 1.386 178.585 177.300 -0.168 0.000 1.153 160 P CA 1.360 64.360 63.100 -0.166 0.000 0.858 160 P CB -0.112 31.395 31.700 -0.321 0.000 0.789 161 F N -1.522 118.367 119.950 -0.101 0.000 2.163 161 F HA -0.048 4.479 4.527 0.000 0.000 0.297 161 F C 2.231 177.996 175.800 -0.059 0.000 1.094 161 F CA 0.647 58.458 58.000 -0.315 0.000 1.290 161 F CB -1.412 37.118 39.000 -0.783 0.000 1.017 161 F HN -0.178 nan 8.300 nan 0.000 0.483 162 L N -0.685 120.635 121.223 0.161 0.000 2.042 162 L HA -0.215 4.125 4.340 0.000 0.000 0.210 162 L C 2.107 178.951 176.870 -0.043 0.000 1.076 162 L CA 1.760 56.497 54.840 -0.172 0.000 0.749 162 L CB -1.024 40.879 42.059 -0.260 0.000 0.893 162 L HN 0.340 nan 8.230 nan 0.000 0.432 163 W N -0.089 121.166 121.300 -0.076 0.000 2.378 163 W HA -0.167 4.494 4.660 0.000 0.000 0.313 163 W C 2.268 178.785 176.519 -0.004 0.000 1.197 163 W CA 1.967 59.309 57.345 -0.005 0.000 1.304 163 W CB -0.296 29.234 29.460 0.117 0.000 1.148 163 W HN 0.114 nan 8.180 nan 0.000 0.494 164 L N 0.680 121.999 121.223 0.161 0.000 2.079 164 L HA -0.229 4.111 4.340 0.000 0.000 0.210 164 L C 2.685 179.507 176.870 -0.079 0.000 1.081 164 L CA 1.467 56.304 54.840 -0.004 0.000 0.752 164 L CB -1.302 40.861 42.059 0.173 0.000 0.896 164 L HN 0.128 nan 8.230 nan 0.000 0.433 165 A N -0.103 122.756 122.820 0.064 0.000 1.898 165 A HA -0.169 4.151 4.320 0.000 0.000 0.216 165 A C 2.375 179.865 177.584 -0.155 0.000 1.181 165 A CA 1.149 53.199 52.037 0.021 0.000 0.620 165 A CB -0.368 18.707 19.000 0.124 0.000 0.819 165 A HN 0.272 nan 8.150 nan 0.000 0.442 166 R N 0.028 120.390 120.500 -0.229 0.000 2.103 166 R HA -0.133 4.207 4.340 0.000 0.000 0.242 166 R C 1.873 177.990 176.300 -0.306 0.000 1.142 166 R CA 1.460 57.402 56.100 -0.264 0.000 0.960 166 R CB -0.556 29.560 30.300 -0.307 0.000 0.858 166 R HN 0.405 nan 8.270 nan 0.000 0.439 167 K N 0.847 120.978 120.400 -0.449 0.000 2.031 167 K HA 0.006 4.326 4.320 0.000 0.000 0.205 167 K C 2.365 178.788 176.600 -0.295 0.000 1.049 167 K CA 0.898 56.932 56.287 -0.421 0.000 0.939 167 K CB -0.372 31.767 32.500 -0.601 0.000 0.717 167 K HN 0.182 nan 8.250 nan 0.000 0.438 168 L N 0.868 121.884 121.223 -0.344 0.000 2.093 168 L HA -0.087 4.253 4.340 0.000 0.000 0.208 168 L C 1.801 178.554 176.870 -0.196 0.000 1.085 168 L CA 0.636 55.228 54.840 -0.414 0.000 0.755 168 L CB -0.189 41.267 42.059 -1.004 0.000 0.904 168 L HN 0.059 nan 8.230 nan 0.000 0.435 169 I N 0.104 120.592 120.570 -0.137 0.000 3.812 169 I HA 0.132 4.302 4.170 0.000 0.000 0.320 169 I C 1.537 177.628 176.117 -0.044 0.000 1.276 169 I CA 0.490 61.776 61.300 -0.024 0.000 1.164 169 I CB -1.435 36.566 38.000 0.002 0.000 1.009 169 I HN 0.355 nan 8.210 nan 0.000 0.431 170 G N 2.669 111.418 108.800 -0.085 0.000 2.341 170 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 170 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 170 G C -0.079 174.781 174.900 -0.067 0.000 1.021 170 G CA 0.819 45.873 45.100 -0.077 0.000 0.905 170 G HN 0.487 nan 8.290 nan 0.000 0.508 171 D N -0.740 119.610 120.400 -0.083 0.000 2.620 171 D HA 0.474 5.114 4.640 0.000 0.000 0.252 171 D C -1.153 175.094 176.300 -0.089 0.000 1.207 171 D CA -2.204 51.755 54.000 -0.068 0.000 0.884 171 D CB 1.765 42.536 40.800 -0.049 0.000 1.262 171 D HN 0.011 nan 8.370 nan 0.000 0.552 172 P HA 0.117 nan 4.420 nan 0.000 0.249 172 P C -0.358 176.910 177.300 -0.054 0.000 1.241 172 P CA 0.297 63.356 63.100 -0.068 0.000 0.781 172 P CB 0.114 31.788 31.700 -0.043 0.000 1.088 173 N N -1.152 117.514 118.700 -0.055 0.000 2.241 173 N HA 0.142 4.882 4.740 0.000 0.000 0.238 173 N C -0.281 175.192 175.510 -0.060 0.000 1.244 173 N CA -0.416 52.606 53.050 -0.046 0.000 0.880 173 N CB 0.193 38.664 38.487 -0.027 0.000 1.179 173 N HN -0.035 nan 8.380 nan 0.000 0.513 174 L N 1.659 122.829 121.223 -0.090 0.000 2.456 174 L HA 0.144 4.484 4.340 0.000 0.000 0.272 174 L C 0.054 176.821 176.870 -0.171 0.000 1.189 174 L CA 0.913 55.687 54.840 -0.111 0.000 0.846 174 L CB 0.372 42.350 42.059 -0.135 0.000 1.111 174 L HN 0.119 nan 8.230 nan 0.000 0.475 175 E N 3.177 123.295 120.200 -0.136 0.000 2.290 175 E HA 0.264 4.614 4.350 0.000 0.000 0.274 175 E C -1.337 175.252 176.600 -0.019 0.000 0.889 175 E CA -0.754 55.561 56.400 -0.142 0.000 0.760 175 E CB 1.538 31.213 29.700 -0.041 0.000 1.206 175 E HN 0.164 nan 8.360 nan 0.000 0.419 176 F N 1.595 121.574 119.950 0.048 0.000 2.471 176 F HA 0.025 4.552 4.527 0.000 0.000 0.353 176 F C 1.503 177.349 175.800 0.077 0.000 1.113 176 F CA -0.252 57.797 58.000 0.082 0.000 1.262 176 F CB 0.652 39.702 39.000 0.084 0.000 1.146 176 F HN 0.335 nan 8.300 nan 0.000 0.578 177 V N -0.518 119.575 119.914 0.300 0.000 3.294 177 V HA 0.564 4.684 4.120 0.000 0.000 0.255 177 V C 0.708 176.874 176.094 0.119 0.000 1.528 177 V CA -0.161 62.241 62.300 0.171 0.000 1.086 177 V CB -0.447 31.455 31.823 0.132 0.000 0.906 177 V HN 1.342 nan 8.190 nan 0.000 0.433 178 A N 1.678 124.577 122.820 0.131 0.000 2.815 178 A HA -0.152 4.168 4.320 0.000 0.000 0.292 178 A C 0.134 177.676 177.584 -0.071 0.000 1.457 178 A CA 1.166 53.216 52.037 0.022 0.000 0.735 178 A CB -2.317 16.684 19.000 0.002 0.000 1.056 178 A HN 1.687 nan 8.150 nan 0.000 0.474 179 M N -1.094 118.458 119.600 -0.081 0.000 2.573 179 M HA 0.889 5.369 4.480 0.000 0.000 0.309 179 M C -2.316 173.786 176.300 -0.330 0.000 1.202 179 M CA -2.078 53.149 55.300 -0.123 0.000 0.975 179 M CB 0.321 32.915 32.600 -0.010 0.000 1.600 179 M HN 0.100 nan 8.290 nan 0.000 0.479 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.977 63.100 -0.205 0.000 0.800 180 P CB 0.000 31.645 31.700 -0.092 0.000 0.726