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_C 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 0.000 175.943 176.000 -0.094 0.000 1.003 8 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 8 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 9 V N 1.855 121.691 119.914 -0.131 0.000 3.319 9 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 9 V C 0.746 176.638 176.094 -0.337 0.000 1.094 9 V CA -0.106 62.052 62.300 -0.236 0.000 1.106 9 V CB 0.971 32.613 31.823 -0.302 0.000 1.099 9 V HN 0.809 nan 8.190 nan 0.000 0.476 10 Q N 0.365 119.895 119.800 -0.449 0.000 2.852 10 Q HA 0.794 5.134 4.340 -0.000 0.000 0.262 10 Q C -1.749 173.783 176.000 -0.780 0.000 1.051 10 Q CA -0.718 54.838 55.803 -0.411 0.000 0.894 10 Q CB 2.037 30.677 28.738 -0.164 0.000 1.381 10 Q HN 0.465 nan 8.270 nan 0.000 0.501 11 F N -1.005 118.898 119.950 -0.079 0.000 2.668 11 F HA 0.389 4.916 4.527 -0.000 0.000 0.309 11 F C -0.783 175.097 175.800 0.133 0.000 1.117 11 F CA -0.957 57.040 58.000 -0.005 0.000 0.951 11 F CB 2.304 41.264 39.000 -0.068 0.000 1.323 11 F HN 0.413 nan 8.300 nan 0.000 0.451 12 K N 2.768 123.382 120.400 0.357 0.000 2.264 12 K HA 0.584 4.904 4.320 -0.000 0.000 0.277 12 K C -1.581 175.219 176.600 0.334 0.000 1.067 12 K CA -0.367 56.109 56.287 0.315 0.000 0.900 12 K CB 0.775 33.364 32.500 0.149 0.000 1.124 12 K HN 0.747 nan 8.250 nan 0.000 0.469 13 L N 6.109 127.597 121.223 0.441 0.000 2.298 13 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 13 L C -0.980 176.097 176.870 0.345 0.000 1.013 13 L CA -0.829 54.246 54.840 0.392 0.000 0.824 13 L CB 1.593 43.953 42.059 0.501 0.000 1.221 13 L HN 0.450 nan 8.230 nan 0.000 0.418 14 V N 6.814 126.854 119.914 0.210 0.000 2.407 14 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 14 V C -0.648 175.527 176.094 0.135 0.000 1.037 14 V CA -0.514 61.909 62.300 0.205 0.000 0.900 14 V CB 1.632 33.503 31.823 0.081 0.000 0.983 14 V HN 0.657 nan 8.190 nan 0.000 0.459 15 L N 8.603 129.937 121.223 0.184 0.000 2.287 15 L HA 0.786 5.126 4.340 -0.000 0.000 0.287 15 L C -0.425 176.446 176.870 0.002 0.000 1.022 15 L CA 0.084 54.979 54.840 0.092 0.000 0.814 15 L CB 1.540 43.695 42.059 0.160 0.000 1.217 15 L HN 0.653 nan 8.230 nan 0.000 0.420 16 V N 1.964 121.791 119.914 -0.145 0.000 3.102 16 V HA 1.129 5.249 4.120 -0.000 0.000 0.312 16 V C -0.032 175.673 176.094 -0.648 0.000 1.135 16 V CA -0.064 61.995 62.300 -0.401 0.000 1.022 16 V CB 1.153 32.741 31.823 -0.391 0.000 1.056 16 V HN 1.076 nan 8.190 nan 0.000 0.436 17 G N 0.503 108.571 108.800 -1.221 0.000 2.320 17 G HA2 0.407 4.367 3.960 -0.000 0.000 0.297 17 G HA3 0.407 4.367 3.960 -0.000 0.000 0.297 17 G C -1.829 172.666 174.900 -0.675 0.000 1.344 17 G CA -0.619 43.868 45.100 -1.023 0.000 0.851 17 G HN 0.802 nan 8.290 nan 0.000 0.567 18 D N -0.485 119.861 120.400 -0.090 0.000 2.372 18 D HA 0.484 5.124 4.640 -0.000 0.000 0.243 18 D C 1.289 177.645 176.300 0.093 0.000 1.297 18 D CA 1.088 55.203 54.000 0.193 0.000 0.958 18 D CB 0.342 41.281 40.800 0.231 0.000 1.114 18 D HN 0.666 nan 8.370 nan 0.000 0.496 19 G N -1.928 106.963 108.800 0.151 0.000 2.569 19 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 19 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 19 G C 0.972 175.831 174.900 -0.070 0.000 1.216 19 G CA -0.066 45.111 45.100 0.129 0.000 0.845 19 G HN 0.734 nan 8.290 nan 0.000 0.568 20 G N 0.108 108.722 108.800 -0.311 0.000 2.186 20 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.266 20 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.266 20 G C 1.375 176.142 174.900 -0.223 0.000 0.982 20 G CA 1.403 46.165 45.100 -0.563 0.000 0.670 20 G HN 0.944 nan 8.290 nan 0.000 0.533 21 T N -0.255 114.235 114.554 -0.107 0.000 2.833 21 T HA 0.263 4.613 4.350 -0.000 0.000 0.269 21 T C 2.184 176.845 174.700 -0.064 0.000 1.054 21 T CA 2.561 64.622 62.100 -0.066 0.000 1.135 21 T CB -0.362 68.474 68.868 -0.054 0.000 0.869 21 T HN 2.073 nan 8.240 nan 0.000 0.466 22 G N 0.578 109.355 108.800 -0.038 0.000 2.143 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.175 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.175 22 G C 0.728 175.670 174.900 0.071 0.000 1.004 22 G CA 0.418 45.526 45.100 0.014 0.000 0.671 22 G HN 0.419 nan 8.290 nan 0.000 0.512 23 K N 0.007 120.439 120.400 0.053 0.000 1.991 23 K HA -0.020 4.300 4.320 -0.000 0.000 0.212 23 K C 2.692 179.386 176.600 0.157 0.000 1.049 23 K CA 2.200 58.548 56.287 0.101 0.000 0.932 23 K CB -0.425 32.106 32.500 0.052 0.000 0.717 23 K HN 0.309 nan 8.250 nan 0.000 0.441 24 T N 0.498 115.119 114.554 0.112 0.000 2.652 24 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 24 T C 1.924 176.654 174.700 0.049 0.000 1.039 24 T CA 1.958 64.106 62.100 0.081 0.000 1.153 24 T CB -0.591 68.318 68.868 0.068 0.000 0.863 24 T HN 0.283 nan 8.240 nan 0.000 0.428 25 T N 1.948 116.530 114.554 0.047 0.000 2.721 25 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 25 T C 1.531 176.311 174.700 0.132 0.000 1.038 25 T CA 1.278 63.385 62.100 0.012 0.000 1.145 25 T CB -0.549 68.298 68.868 -0.036 0.000 0.858 25 T HN 0.336 nan 8.240 nan 0.000 0.459 26 F N 1.858 121.829 119.950 0.035 0.000 2.102 26 F HA -0.105 4.422 4.527 0.000 0.000 0.298 26 F C 2.233 178.026 175.800 -0.011 0.000 1.105 26 F CA 0.644 58.681 58.000 0.062 0.000 1.239 26 F CB -0.745 38.273 39.000 0.029 0.000 0.991 26 F HN -0.052 nan 8.300 nan 0.000 0.474 27 V N 0.658 120.502 119.914 -0.116 0.000 2.295 27 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 27 V C 2.472 178.428 176.094 -0.232 0.000 1.049 27 V CA 2.168 64.323 62.300 -0.242 0.000 1.024 27 V CB -0.799 30.970 31.823 -0.090 0.000 0.648 27 V HN 0.245 nan 8.190 nan 0.000 0.447 28 K N -0.401 119.902 120.400 -0.161 0.000 2.020 28 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 28 K C 2.509 179.088 176.600 -0.035 0.000 1.050 28 K CA 1.437 57.645 56.287 -0.130 0.000 0.929 28 K CB -0.286 32.154 32.500 -0.101 0.000 0.714 28 K HN 0.171 nan 8.250 nan 0.000 0.443 29 R N 0.495 121.029 120.500 0.058 0.000 2.134 29 R HA -0.187 4.153 4.340 -0.000 0.000 0.248 29 R C 2.160 178.651 176.300 0.318 0.000 1.143 29 R CA 1.745 57.988 56.100 0.239 0.000 0.957 29 R CB -0.831 29.727 30.300 0.430 0.000 0.867 29 R HN 0.399 nan 8.270 nan 0.000 0.441 30 H N 0.329 119.374 119.070 -0.041 0.000 2.321 30 H HA -0.112 4.444 4.556 0.000 0.000 0.300 30 H C 1.903 177.077 175.328 -0.256 0.000 1.087 30 H CA 1.837 57.713 56.048 -0.287 0.000 1.319 30 H CB -0.324 29.065 29.762 -0.621 0.000 1.379 30 H HN 0.186 nan 8.280 nan 0.000 0.501 31 L N -1.286 119.877 121.223 -0.101 0.000 2.102 31 L HA 0.098 4.438 4.340 -0.000 0.000 0.202 31 L C 2.294 179.113 176.870 -0.086 0.000 1.076 31 L CA 1.958 56.716 54.840 -0.137 0.000 0.761 31 L CB -1.464 40.510 42.059 -0.142 0.000 0.921 31 L HN 0.233 nan 8.230 nan 0.000 0.444 32 T N -4.015 110.508 114.554 -0.052 0.000 3.010 32 T HA 0.447 4.797 4.350 -0.000 0.000 0.252 32 T C 1.716 176.416 174.700 0.000 0.000 1.047 32 T CA 0.649 62.731 62.100 -0.030 0.000 1.140 32 T CB -0.148 68.703 68.868 -0.029 0.000 0.885 32 T HN 0.690 nan 8.240 nan 0.000 0.464 33 G N 2.114 110.938 108.800 0.040 0.000 2.217 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 33 G C -0.007 174.935 174.900 0.070 0.000 0.990 33 G CA 0.230 45.372 45.100 0.070 0.000 0.627 33 G HN 1.026 nan 8.290 nan 0.000 0.522 34 E N -0.409 119.826 120.200 0.058 0.000 2.371 34 E HA 0.603 4.953 4.350 -0.000 0.000 0.257 34 E C -0.724 175.958 176.600 0.136 0.000 1.134 34 E CA -0.859 55.585 56.400 0.074 0.000 0.919 34 E CB 1.056 30.776 29.700 0.033 0.000 1.025 34 E HN 0.503 nan 8.360 nan 0.000 0.438 35 F N 1.101 121.044 119.950 -0.011 0.000 2.460 35 F HA 0.269 4.795 4.527 -0.000 0.000 0.341 35 F C -0.579 175.223 175.800 0.003 0.000 1.130 35 F CA -0.963 57.033 58.000 -0.006 0.000 0.962 35 F CB 1.535 40.523 39.000 -0.020 0.000 1.171 35 F HN 0.364 nan 8.300 nan 0.000 0.436 36 E N 5.970 125.777 120.200 -0.655 0.000 2.257 36 E HA 0.102 4.452 4.350 -0.000 0.000 0.278 36 E C 0.387 176.523 176.600 -0.773 0.000 1.049 36 E CA 0.100 56.190 56.400 -0.517 0.000 0.876 36 E CB 1.325 30.841 29.700 -0.305 0.000 1.035 36 E HN 0.777 nan 8.360 nan 0.000 0.419 37 K N 2.316 122.508 120.400 -0.346 0.000 2.314 37 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 37 K C 0.321 176.882 176.600 -0.065 0.000 1.045 37 K CA 0.486 56.689 56.287 -0.140 0.000 0.988 37 K CB 0.375 32.913 32.500 0.063 0.000 0.783 37 K HN 0.243 nan 8.250 nan 0.000 0.484 38 K N 0.908 121.270 120.400 -0.063 0.000 2.154 38 K HA 0.049 4.369 4.320 -0.000 0.000 0.264 38 K C -0.648 175.990 176.600 0.064 0.000 1.008 38 K CA -0.466 55.824 56.287 0.004 0.000 0.937 38 K CB 0.630 33.120 32.500 -0.015 0.000 1.002 38 K HN -0.144 nan 8.250 nan 0.000 0.469 39 Y N 2.053 122.327 120.300 -0.044 0.000 2.717 39 Y HA 0.255 4.805 4.550 -0.000 0.000 0.329 39 Y C -1.094 174.787 175.900 -0.032 0.000 1.017 39 Y CA -1.220 56.860 58.100 -0.034 0.000 1.275 39 Y CB 0.631 39.087 38.460 -0.007 0.000 1.109 39 Y HN 0.218 nan 8.280 nan 0.000 0.511 40 V N 6.917 126.708 119.914 -0.206 0.000 2.293 40 V HA 0.785 4.905 4.120 -0.000 0.000 0.275 40 V C -0.022 175.864 176.094 -0.347 0.000 1.021 40 V CA -0.439 61.659 62.300 -0.336 0.000 0.815 40 V CB -0.018 31.700 31.823 -0.176 0.000 1.025 40 V HN 0.980 nan 8.190 nan 0.000 0.448 41 A N 5.069 127.543 122.820 -0.577 0.000 2.540 41 A HA 0.403 4.723 4.320 -0.000 0.000 0.239 41 A C 0.718 178.147 177.584 -0.258 0.000 1.061 41 A CA 0.483 52.322 52.037 -0.331 0.000 0.758 41 A CB -0.203 18.593 19.000 -0.340 0.000 0.991 41 A HN 0.945 nan 8.150 nan 0.000 0.502 42 T N 3.498 118.003 114.554 -0.081 0.000 2.814 42 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 42 T C -0.054 174.605 174.700 -0.069 0.000 0.956 42 T CA 0.010 62.080 62.100 -0.050 0.000 1.123 42 T CB 0.096 68.996 68.868 0.054 0.000 0.902 42 T HN 0.361 nan 8.240 nan 0.000 0.528 43 L N 4.203 125.368 121.223 -0.096 0.000 2.278 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 43 L C 1.442 178.379 176.870 0.112 0.000 1.072 43 L CA 0.740 55.577 54.840 -0.005 0.000 0.819 43 L CB 0.006 42.041 42.059 -0.039 0.000 1.176 43 L HN 0.985 nan 8.230 nan 0.000 0.435 44 G N 2.668 111.581 108.800 0.189 0.000 3.274 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.313 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.313 44 G C -0.049 175.040 174.900 0.315 0.000 1.295 44 G CA 0.264 45.523 45.100 0.265 0.000 1.004 44 G HN 0.727 nan 8.290 nan 0.000 0.614 45 V N 0.400 120.525 119.914 0.351 0.000 3.188 45 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 45 V C -1.605 174.523 176.094 0.056 0.000 1.232 45 V CA -0.063 62.421 62.300 0.307 0.000 1.043 45 V CB 2.117 34.291 31.823 0.585 0.000 1.068 45 V HN 0.822 nan 8.190 nan 0.000 0.439 46 E N 2.264 122.447 120.200 -0.028 0.000 2.768 46 E HA 0.289 4.639 4.350 -0.000 0.000 0.290 46 E C -1.263 175.104 176.600 -0.390 0.000 1.100 46 E CA -0.354 55.924 56.400 -0.203 0.000 0.768 46 E CB 2.054 31.708 29.700 -0.076 0.000 1.501 46 E HN 0.452 nan 8.360 nan 0.000 0.384 47 V N 3.717 123.303 119.914 -0.546 0.000 2.557 47 V HA -0.070 4.050 4.120 -0.000 0.000 0.301 47 V C -0.222 175.576 176.094 -0.494 0.000 1.026 47 V CA 0.786 62.745 62.300 -0.568 0.000 1.137 47 V CB -0.069 31.327 31.823 -0.713 0.000 0.917 47 V HN 0.603 nan 8.190 nan 0.000 0.484 48 H N 6.545 125.582 119.070 -0.054 0.000 2.823 48 H HA 0.357 4.913 4.556 -0.000 0.000 0.332 48 H C -2.506 172.849 175.328 0.045 0.000 0.980 48 H CA -1.864 54.180 56.048 -0.007 0.000 1.286 48 H CB 2.120 31.888 29.762 0.010 0.000 1.541 48 H HN 0.433 nan 8.280 nan 0.000 0.521 49 P HA 0.197 nan 4.420 nan 0.000 0.282 49 P C -0.301 177.040 177.300 0.068 0.000 1.262 49 P CA -0.219 62.947 63.100 0.110 0.000 0.773 49 P CB 1.370 33.101 31.700 0.052 0.000 0.879 50 L N 3.699 124.976 121.223 0.089 0.000 2.362 50 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 50 L C 0.019 176.824 176.870 -0.109 0.000 1.002 50 L CA -1.186 53.603 54.840 -0.085 0.000 0.818 50 L CB 2.425 44.409 42.059 -0.124 0.000 1.298 50 L HN 0.197 nan 8.230 nan 0.000 0.420 51 V N -0.828 118.852 119.914 -0.390 0.000 2.588 51 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 51 V C -0.989 174.727 176.094 -0.629 0.000 1.042 51 V CA -0.674 61.437 62.300 -0.314 0.000 0.877 51 V CB 1.546 33.259 31.823 -0.184 0.000 0.996 51 V HN 0.442 nan 8.190 nan 0.000 0.425 52 F N 1.808 121.643 119.950 -0.192 0.000 2.532 52 F HA 0.677 5.204 4.527 -0.000 0.000 0.321 52 F C 0.022 175.719 175.800 -0.172 0.000 1.089 52 F CA -0.601 57.213 58.000 -0.310 0.000 0.926 52 F CB 1.944 40.514 39.000 -0.716 0.000 1.168 52 F HN 0.583 nan 8.300 nan 0.000 0.459 53 H N 0.091 119.219 119.070 0.096 0.000 2.556 53 H HA 0.454 5.010 4.556 0.000 0.000 0.310 53 H C 0.173 175.658 175.328 0.262 0.000 1.057 53 H CA -0.531 55.603 56.048 0.144 0.000 1.264 53 H CB 1.176 30.974 29.762 0.061 0.000 1.404 53 H HN 0.678 nan 8.280 nan 0.000 0.462 54 T N -0.542 114.203 114.554 0.318 0.000 2.922 54 T HA 0.110 4.460 4.350 -0.000 0.000 0.281 54 T C 1.270 176.072 174.700 0.170 0.000 1.005 54 T CA -0.901 61.367 62.100 0.280 0.000 0.982 54 T CB 0.914 69.916 68.868 0.223 0.000 1.158 54 T HN 0.624 nan 8.240 nan 0.000 0.566 55 N N -0.275 118.492 118.700 0.112 0.000 2.550 55 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 55 N C 0.883 176.430 175.510 0.062 0.000 1.110 55 N CA 0.398 53.494 53.050 0.077 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 0.065 120.603 120.500 0.064 0.000 2.816 56 R HA 0.390 4.730 4.340 -0.000 0.000 0.382 56 R C -0.158 176.174 176.300 0.053 0.000 1.140 56 R CA 0.040 56.169 56.100 0.049 0.000 1.050 56 R CB 0.496 30.816 30.300 0.034 0.000 1.396 56 R HN 0.293 nan 8.270 nan 0.000 0.583 57 G N 1.895 110.735 108.800 0.066 0.000 2.692 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 -2.828 172.086 174.900 0.023 0.000 1.243 57 G CA -1.326 43.804 45.100 0.050 0.000 0.782 57 G HN -0.021 nan 8.290 nan 0.000 0.625 58 P HA 0.460 nan 4.420 nan 0.000 0.269 58 P C 0.182 177.414 177.300 -0.113 0.000 1.217 58 P CA -0.162 62.781 63.100 -0.263 0.000 0.783 58 P CB 0.653 32.127 31.700 -0.377 0.000 0.898 59 I N 0.576 121.095 120.570 -0.086 0.000 2.686 59 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 59 I C -1.061 175.051 176.117 -0.007 0.000 1.114 59 I CA -1.012 60.288 61.300 -0.001 0.000 1.038 59 I CB 1.894 39.964 38.000 0.117 0.000 1.238 59 I HN 0.134 nan 8.210 nan 0.000 0.420 60 K N 6.755 127.110 120.400 -0.075 0.000 2.376 60 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 60 K C -2.051 174.526 176.600 -0.037 0.000 0.939 60 K CA -0.483 55.794 56.287 -0.017 0.000 0.809 60 K CB 1.358 33.840 32.500 -0.030 0.000 1.121 60 K HN 0.454 nan 8.250 nan 0.000 0.425 61 F N 2.593 122.708 119.950 0.274 0.000 2.411 61 F HA 0.310 4.837 4.527 -0.000 0.000 0.352 61 F C 0.478 176.450 175.800 0.286 0.000 1.123 61 F CA -0.890 57.323 58.000 0.355 0.000 1.044 61 F CB 1.295 40.590 39.000 0.492 0.000 1.135 61 F HN 0.374 nan 8.300 nan 0.000 0.461 62 N N 3.264 122.239 118.700 0.459 0.000 2.555 62 N HA 0.138 4.878 4.740 -0.000 0.000 0.244 62 N C -0.711 175.112 175.510 0.522 0.000 1.114 62 N CA -0.077 53.216 53.050 0.405 0.000 0.963 62 N CB 1.070 39.787 38.487 0.383 0.000 1.276 62 N HN 0.230 nan 8.380 nan 0.000 0.510 63 V N 2.553 122.731 119.914 0.440 0.000 2.421 63 V HA -0.028 4.092 4.120 -0.000 0.000 0.271 63 V C 0.161 176.493 176.094 0.396 0.000 1.031 63 V CA -0.316 62.254 62.300 0.449 0.000 1.032 63 V CB -0.154 31.904 31.823 0.390 0.000 1.009 63 V HN 0.540 nan 8.190 nan 0.000 0.477 64 W N 3.572 125.017 121.300 0.241 0.000 1.738 64 W HA 0.279 4.939 4.660 -0.000 0.000 0.399 64 W C 0.665 177.325 176.519 0.235 0.000 0.744 64 W CA -1.050 56.435 57.345 0.233 0.000 1.695 64 W CB -0.013 29.607 29.460 0.267 0.000 1.820 64 W HN 0.574 nan 8.180 nan 0.000 0.262 65 D N 2.022 122.620 120.400 0.330 0.000 2.380 65 D HA -0.037 4.603 4.640 -0.000 0.000 0.270 65 D C 0.878 177.327 176.300 0.248 0.000 1.363 65 D CA 0.423 54.585 54.000 0.270 0.000 1.057 65 D CB 0.362 41.318 40.800 0.260 0.000 1.096 65 D HN 0.212 nan 8.370 nan 0.000 0.524 66 T N 0.452 115.157 114.554 0.252 0.000 2.771 66 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 66 T C 0.365 175.140 174.700 0.125 0.000 1.005 66 T CA -0.810 61.415 62.100 0.208 0.000 0.944 66 T CB 1.165 70.148 68.868 0.192 0.000 1.147 66 T HN 0.337 nan 8.240 nan 0.000 0.534 67 A N -0.524 122.363 122.820 0.112 0.000 2.303 67 A HA 0.699 5.019 4.320 -0.000 0.000 0.317 67 A C 1.269 178.955 177.584 0.169 0.000 1.149 67 A CA -0.366 51.759 52.037 0.147 0.000 0.822 67 A CB 0.710 19.826 19.000 0.194 0.000 1.131 67 A HN 1.107 nan 8.150 nan 0.000 0.493 68 G N 0.775 109.688 108.800 0.189 0.000 2.656 68 G HA2 0.280 4.240 3.960 -0.000 0.000 0.211 68 G HA3 0.280 4.240 3.960 -0.000 0.000 0.211 68 G C 0.555 175.682 174.900 0.379 0.000 1.137 68 G CA -0.126 45.123 45.100 0.249 0.000 0.802 68 G HN 0.553 nan 8.290 nan 0.000 0.527 69 L N 0.899 122.324 121.223 0.335 0.000 2.467 69 L HA 0.151 4.491 4.340 -0.000 0.000 0.270 69 L C 1.831 178.821 176.870 0.200 0.000 1.205 69 L CA -0.384 54.634 54.840 0.296 0.000 0.828 69 L CB 1.154 43.464 42.059 0.418 0.000 1.101 69 L HN 0.113 nan 8.230 nan 0.000 0.479 70 E N 2.352 122.603 120.200 0.085 0.000 2.158 70 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 70 E C 1.512 178.077 176.600 -0.058 0.000 0.982 70 E CA 1.085 57.497 56.400 0.019 0.000 0.823 70 E CB 0.343 30.036 29.700 -0.012 0.000 0.766 70 E HN 0.694 nan 8.360 nan 0.000 0.468 71 K N -1.086 119.192 120.400 -0.204 0.000 2.361 71 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 71 K C 0.864 177.257 176.600 -0.346 0.000 1.039 71 K CA 0.276 56.362 56.287 -0.335 0.000 1.001 71 K CB -0.071 32.131 32.500 -0.497 0.000 0.795 71 K HN -0.058 nan 8.250 nan 0.000 0.495 72 F N 1.832 121.819 119.950 0.062 0.000 2.668 72 F HA 0.368 4.895 4.527 0.000 0.000 0.297 72 F C 1.903 177.745 175.800 0.071 0.000 1.124 72 F CA -0.781 57.257 58.000 0.064 0.000 1.353 72 F CB 0.119 39.157 39.000 0.064 0.000 0.992 72 F HN 0.096 nan 8.300 nan 0.000 0.524 73 G N 0.712 109.608 108.800 0.160 0.000 2.586 73 G HA2 0.171 4.131 3.960 -0.000 0.000 0.218 73 G HA3 0.171 4.131 3.960 -0.000 0.000 0.218 73 G C 1.256 176.196 174.900 0.067 0.000 1.216 73 G CA 0.991 46.157 45.100 0.109 0.000 0.786 73 G HN 0.759 nan 8.290 nan 0.000 0.583 74 G N -0.950 107.913 108.800 0.105 0.000 2.445 74 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 74 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 74 G C 0.046 175.063 174.900 0.195 0.000 1.217 74 G CA -0.177 45.035 45.100 0.186 0.000 1.002 74 G HN 0.824 nan 8.290 nan 0.000 0.574 75 L N 2.087 123.603 121.223 0.488 0.000 2.796 75 L HA 0.280 4.620 4.340 -0.000 0.000 0.235 75 L C 2.181 179.233 176.870 0.304 0.000 1.344 75 L CA -0.400 54.712 54.840 0.454 0.000 1.245 75 L CB -0.350 41.984 42.059 0.459 0.000 1.556 75 L HN 0.566 nan 8.230 nan 0.000 0.423 76 R N 1.040 121.484 120.500 -0.093 0.000 2.401 76 R HA -0.276 4.064 4.340 -0.000 0.000 0.210 76 R C 1.618 177.604 176.300 -0.523 0.000 1.054 76 R CA 2.438 58.345 56.100 -0.322 0.000 0.789 76 R CB -0.757 29.465 30.300 -0.131 0.000 0.869 76 R HN 0.605 nan 8.270 nan 0.000 0.406 77 D N -0.189 119.963 120.400 -0.413 0.000 2.263 77 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 77 D C 1.888 177.958 176.300 -0.385 0.000 0.971 77 D CA 1.385 55.038 54.000 -0.580 0.000 0.867 77 D CB -0.648 40.050 40.800 -0.169 0.000 0.929 77 D HN 0.549 nan 8.370 nan 0.000 0.492 78 G N 0.125 108.863 108.800 -0.103 0.000 2.432 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 1.163 176.106 174.900 0.072 0.000 1.135 78 G CA 0.445 45.567 45.100 0.036 0.000 0.767 78 G HN 0.225 nan 8.290 nan 0.000 0.550 79 Y N -0.165 120.012 120.300 -0.205 0.000 2.314 79 Y HA 0.040 4.590 4.550 -0.000 0.000 0.293 79 Y C 2.523 178.286 175.900 -0.228 0.000 1.129 79 Y CA -0.203 57.829 58.100 -0.113 0.000 1.201 79 Y CB -0.662 37.909 38.460 0.184 0.000 0.999 79 Y HN 0.230 nan 8.280 nan 0.000 0.541 80 Y N -0.042 120.277 120.300 0.031 0.000 2.242 80 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 80 Y C 1.314 177.136 175.900 -0.129 0.000 1.137 80 Y CA -0.697 57.367 58.100 -0.059 0.000 1.181 80 Y CB -1.389 37.086 38.460 0.024 0.000 0.989 80 Y HN -0.077 nan 8.280 nan 0.000 0.527 81 I N 1.923 122.516 120.570 0.038 0.000 3.075 81 I HA -0.342 3.828 4.170 -0.000 0.000 0.320 81 I C 1.039 177.119 176.117 -0.062 0.000 1.211 81 I CA 1.031 62.327 61.300 -0.007 0.000 1.463 81 I CB -0.006 37.982 38.000 -0.020 0.000 1.308 81 I HN 0.422 nan 8.210 nan 0.000 0.553 82 Q N 1.231 121.020 119.800 -0.019 0.000 2.374 82 Q HA -0.230 4.110 4.340 -0.000 0.000 0.218 82 Q C 0.284 176.276 176.000 -0.013 0.000 0.691 82 Q CA 0.677 56.471 55.803 -0.015 0.000 1.340 82 Q CB -1.358 27.365 28.738 -0.025 0.000 1.498 82 Q HN 0.870 nan 8.270 nan 0.000 0.739 83 A N 0.621 123.429 122.820 -0.019 0.000 2.448 83 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 83 A C 0.846 178.470 177.584 0.067 0.000 1.080 83 A CA 0.687 52.728 52.037 0.007 0.000 0.779 83 A CB 0.322 19.323 19.000 0.003 0.000 1.026 83 A HN 0.378 nan 8.150 nan 0.000 0.499 84 Q N -1.229 118.641 119.800 0.116 0.000 2.113 84 Q HA 0.295 4.635 4.340 -0.000 0.000 0.225 84 Q C -0.604 175.457 176.000 0.102 0.000 0.786 84 Q CA 0.390 56.275 55.803 0.137 0.000 0.989 84 Q CB 0.789 29.684 28.738 0.262 0.000 1.174 84 Q HN 1.052 nan 8.270 nan 0.000 0.470 85 C N -2.877 116.495 119.300 0.119 0.000 3.045 85 C HA 0.885 5.345 4.460 -0.000 0.000 0.338 85 C C -1.452 173.608 174.990 0.117 0.000 1.267 85 C CA -0.913 58.176 59.018 0.118 0.000 1.177 85 C CB 0.755 28.577 27.740 0.136 0.000 1.380 85 C HN 0.228 nan 8.230 nan 0.000 0.469 86 A N 0.983 123.863 122.820 0.100 0.000 2.593 86 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 86 A C -1.450 176.155 177.584 0.034 0.000 1.126 86 A CA -0.720 51.350 52.037 0.055 0.000 0.695 86 A CB 1.284 20.288 19.000 0.006 0.000 1.290 86 A HN 1.433 nan 8.150 nan 0.000 0.414 87 I N 1.543 122.109 120.570 -0.006 0.000 2.529 87 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 87 I C -1.012 175.074 176.117 -0.052 0.000 1.088 87 I CA -0.074 61.198 61.300 -0.047 0.000 1.062 87 I CB 1.516 39.449 38.000 -0.111 0.000 1.218 87 I HN 0.478 nan 8.210 nan 0.000 0.442 88 I N 6.169 126.729 120.570 -0.017 0.000 2.396 88 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 88 I C -0.148 175.975 176.117 0.010 0.000 0.999 88 I CA -0.223 61.066 61.300 -0.019 0.000 1.310 88 I CB 1.566 39.606 38.000 0.067 0.000 1.404 88 I HN 0.540 nan 8.210 nan 0.000 0.496 89 M N 7.684 127.263 119.600 -0.036 0.000 2.393 89 M HA 0.534 5.014 4.480 -0.000 0.000 0.299 89 M C -1.579 174.788 176.300 0.112 0.000 1.103 89 M CA -0.542 54.752 55.300 -0.011 0.000 0.910 89 M CB 2.146 34.654 32.600 -0.152 0.000 1.659 89 M HN 0.556 nan 8.290 nan 0.000 0.445 90 F N 0.492 120.426 119.950 -0.026 0.000 2.640 90 F HA 0.788 5.315 4.527 0.000 0.000 0.324 90 F C -1.286 174.527 175.800 0.021 0.000 1.077 90 F CA -1.056 56.958 58.000 0.024 0.000 0.965 90 F CB 1.048 40.122 39.000 0.123 0.000 1.351 90 F HN 0.415 nan 8.300 nan 0.000 0.487 91 D N 1.036 121.483 120.400 0.078 0.000 2.381 91 D HA 0.279 4.919 4.640 -0.000 0.000 0.235 91 D C 0.792 177.115 176.300 0.038 0.000 1.068 91 D CA -0.688 53.289 54.000 -0.038 0.000 0.832 91 D CB 2.050 42.848 40.800 -0.003 0.000 1.101 91 D HN 0.631 nan 8.370 nan 0.000 0.515 92 V N 1.780 121.657 119.914 -0.063 0.000 3.186 92 V HA -0.084 4.036 4.120 -0.000 0.000 0.270 92 V C 1.268 177.379 176.094 0.029 0.000 1.149 92 V CA 1.845 64.152 62.300 0.012 0.000 1.160 92 V CB -1.295 30.504 31.823 -0.041 0.000 0.758 92 V HN 0.624 nan 8.190 nan 0.000 0.516 93 T N -1.784 112.780 114.554 0.018 0.000 3.100 93 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 93 T C 0.868 175.592 174.700 0.039 0.000 1.118 93 T CA 0.872 62.982 62.100 0.018 0.000 1.058 93 T CB 0.018 68.887 68.868 0.002 0.000 0.953 93 T HN 0.514 nan 8.240 nan 0.000 0.515 94 S N 0.512 116.254 115.700 0.070 0.000 2.789 94 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 94 S C 0.891 175.572 174.600 0.135 0.000 1.153 94 S CA -0.901 57.350 58.200 0.085 0.000 1.084 94 S CB 0.719 63.962 63.200 0.072 0.000 1.036 94 S HN 0.210 nan 8.310 nan 0.000 0.484 95 R N 2.219 122.789 120.500 0.116 0.000 2.105 95 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 95 R C 1.845 178.237 176.300 0.152 0.000 1.135 95 R CA 1.802 57.989 56.100 0.145 0.000 0.967 95 R CB -0.630 29.730 30.300 0.099 0.000 0.861 95 R HN 0.600 nan 8.270 nan 0.000 0.442 96 V N 0.916 120.894 119.914 0.107 0.000 2.453 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 96 V C 2.501 178.657 176.094 0.103 0.000 1.068 96 V CA 2.310 64.660 62.300 0.084 0.000 1.070 96 V CB -1.192 30.673 31.823 0.069 0.000 0.664 96 V HN 0.544 nan 8.190 nan 0.000 0.461 97 T N -3.070 111.578 114.554 0.157 0.000 3.088 97 T HA -0.116 4.234 4.350 -0.000 0.000 0.259 97 T C 1.633 176.462 174.700 0.216 0.000 1.122 97 T CA 1.030 63.251 62.100 0.202 0.000 1.095 97 T CB -0.383 68.617 68.868 0.218 0.000 0.930 97 T HN 0.555 nan 8.240 nan 0.000 0.508 98 Y N 1.510 121.819 120.300 0.014 0.000 2.479 98 Y HA 0.411 4.961 4.550 -0.000 0.000 0.283 98 Y C 2.031 177.777 175.900 -0.255 0.000 1.109 98 Y CA 0.266 58.195 58.100 -0.284 0.000 1.239 98 Y CB 0.219 38.476 38.460 -0.339 0.000 1.108 98 Y HN 0.043 nan 8.280 nan 0.000 0.548 99 K N 0.115 120.398 120.400 -0.196 0.000 2.439 99 K HA -0.037 4.283 4.320 -0.000 0.000 0.197 99 K C 0.958 177.411 176.600 -0.246 0.000 1.041 99 K CA 1.202 57.337 56.287 -0.253 0.000 0.970 99 K CB -0.120 32.335 32.500 -0.076 0.000 0.773 99 K HN 0.441 nan 8.250 nan 0.000 0.479 100 N N -0.174 118.429 118.700 -0.162 0.000 2.325 100 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 100 N C 1.351 176.802 175.510 -0.098 0.000 1.088 100 N CA -0.104 52.879 53.050 -0.112 0.000 0.879 100 N CB 0.472 38.970 38.487 0.018 0.000 0.983 100 N HN -0.148 nan 8.380 nan 0.000 0.471 101 V N 2.086 121.882 119.914 -0.197 0.000 2.278 101 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 101 V C -0.767 175.087 176.094 -0.400 0.000 1.062 101 V CA 1.993 64.143 62.300 -0.250 0.000 1.038 101 V CB -1.301 30.133 31.823 -0.648 0.000 0.646 101 V HN 0.245 nan 8.190 nan 0.000 0.447 102 P HA -0.119 nan 4.420 nan 0.000 0.216 102 P C 1.320 178.563 177.300 -0.095 0.000 1.150 102 P CA 1.434 64.272 63.100 -0.437 0.000 0.843 102 P CB -0.181 31.354 31.700 -0.275 0.000 0.787 103 N N -1.659 116.938 118.700 -0.171 0.000 2.166 103 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 103 N C 1.687 177.086 175.510 -0.186 0.000 1.019 103 N CA 1.190 54.111 53.050 -0.214 0.000 0.856 103 N CB -0.842 37.422 38.487 -0.372 0.000 0.993 103 N HN 0.350 nan 8.380 nan 0.000 0.426 104 W N 0.648 121.929 121.300 -0.032 0.000 2.407 104 W HA -0.086 4.574 4.660 0.000 0.000 0.305 104 W C 2.529 179.062 176.519 0.023 0.000 1.196 104 W CA 0.858 58.205 57.345 0.004 0.000 1.311 104 W CB -0.749 28.704 29.460 -0.012 0.000 1.135 104 W HN 0.287 nan 8.180 nan 0.000 0.514 105 H N 0.608 119.784 119.070 0.177 0.000 2.422 105 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 105 H C 2.326 177.734 175.328 0.133 0.000 1.098 105 H CA 2.216 58.359 56.048 0.158 0.000 1.315 105 H CB -0.132 29.782 29.762 0.253 0.000 1.382 105 H HN -0.021 nan 8.280 nan 0.000 0.523 106 R N 0.333 120.871 120.500 0.062 0.000 2.109 106 R HA -0.157 4.183 4.340 -0.000 0.000 0.227 106 R C 1.566 177.854 176.300 -0.020 0.000 1.132 106 R CA 2.139 58.234 56.100 -0.008 0.000 0.907 106 R CB -0.425 29.886 30.300 0.017 0.000 0.825 106 R HN 0.360 nan 8.270 nan 0.000 0.432 107 D N 0.749 121.174 120.400 0.043 0.000 2.170 107 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 107 D C 1.799 178.211 176.300 0.187 0.000 1.004 107 D CA 1.293 55.371 54.000 0.131 0.000 0.860 107 D CB -0.354 40.582 40.800 0.226 0.000 0.931 107 D HN 0.215 nan 8.370 nan 0.000 0.448 108 L N 0.676 121.949 121.223 0.083 0.000 2.027 108 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 108 L C 2.300 179.145 176.870 -0.041 0.000 1.074 108 L CA 1.470 56.278 54.840 -0.054 0.000 0.745 108 L CB -0.712 41.229 42.059 -0.197 0.000 0.898 108 L HN 0.115 nan 8.230 nan 0.000 0.433 109 V N -2.904 116.929 119.914 -0.136 0.000 2.871 109 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 109 V C 2.422 178.493 176.094 -0.038 0.000 1.082 109 V CA 1.141 63.369 62.300 -0.120 0.000 1.105 109 V CB -0.990 30.685 31.823 -0.247 0.000 0.713 109 V HN 0.432 nan 8.190 nan 0.000 0.473 110 R N 0.114 120.605 120.500 -0.014 0.000 2.285 110 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 110 R C 1.898 178.223 176.300 0.043 0.000 1.068 110 R CA 1.272 57.382 56.100 0.016 0.000 1.004 110 R CB -0.126 30.187 30.300 0.022 0.000 0.873 110 R HN 0.568 nan 8.270 nan 0.000 0.467 111 V N -0.983 118.974 119.914 0.072 0.000 3.048 111 V HA 0.021 4.141 4.120 -0.000 0.000 0.241 111 V C 0.581 176.715 176.094 0.066 0.000 1.129 111 V CA 0.523 62.879 62.300 0.093 0.000 1.128 111 V CB 0.840 32.776 31.823 0.189 0.000 0.849 111 V HN 0.202 nan 8.190 nan 0.000 0.475 112 C N 1.522 120.852 119.300 0.050 0.000 2.294 112 C HA 0.415 4.875 4.460 -0.000 0.000 0.319 112 C C 1.628 176.630 174.990 0.020 0.000 1.164 112 C CA -0.877 58.162 59.018 0.034 0.000 1.497 112 C CB 0.156 27.914 27.740 0.030 0.000 2.061 112 C HN 0.442 nan 8.230 nan 0.000 0.438 113 E N 1.446 121.660 120.200 0.024 0.000 2.072 113 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 113 E C 0.587 177.205 176.600 0.031 0.000 0.985 113 E CA 1.106 57.519 56.400 0.021 0.000 0.801 113 E CB 0.167 29.880 29.700 0.021 0.000 0.750 113 E HN 0.654 nan 8.360 nan 0.000 0.452 114 N N 0.327 119.049 118.700 0.036 0.000 2.607 114 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 114 N C -1.405 174.134 175.510 0.048 0.000 1.142 114 N CA -0.224 52.854 53.050 0.045 0.000 0.810 114 N CB 0.558 39.068 38.487 0.037 0.000 1.306 114 N HN 0.004 nan 8.380 nan 0.000 0.536 115 I N -0.558 120.050 120.570 0.063 0.000 2.656 115 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 115 I C -2.685 173.492 176.117 0.099 0.000 1.144 115 I CA -2.391 58.947 61.300 0.063 0.000 1.038 115 I CB 2.395 40.432 38.000 0.061 0.000 1.244 115 I HN 0.058 nan 8.210 nan 0.000 0.420 116 P HA 0.258 nan 4.420 nan 0.000 0.258 116 P C -0.788 176.682 177.300 0.284 0.000 1.187 116 P CA 0.597 63.798 63.100 0.169 0.000 0.767 116 P CB 0.284 31.960 31.700 -0.040 0.000 0.770 117 I N 2.677 123.461 120.570 0.357 0.000 2.797 117 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 117 I C -0.251 175.967 176.117 0.168 0.000 1.033 117 I CA -1.190 60.257 61.300 0.245 0.000 1.071 117 I CB 2.257 40.377 38.000 0.199 0.000 1.255 117 I HN -0.029 nan 8.210 nan 0.000 0.445 118 V N 4.454 124.398 119.914 0.050 0.000 2.789 118 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 118 V C -0.836 175.228 176.094 -0.050 0.000 1.073 118 V CA -0.698 61.533 62.300 -0.115 0.000 0.921 118 V CB 2.353 34.105 31.823 -0.120 0.000 1.009 118 V HN 0.389 nan 8.190 nan 0.000 0.426 119 L N 4.101 125.300 121.223 -0.040 0.000 2.296 119 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 119 L C -0.614 176.281 176.870 0.042 0.000 1.023 119 L CA 0.213 55.134 54.840 0.136 0.000 0.812 119 L CB 0.972 43.225 42.059 0.324 0.000 1.223 119 L HN 0.839 nan 8.230 nan 0.000 0.421 120 C N 3.912 123.219 119.300 0.012 0.000 2.322 120 C HA 0.699 5.159 4.460 -0.000 0.000 0.324 120 C C 0.746 175.495 174.990 -0.402 0.000 1.249 120 C CA -1.004 57.854 59.018 -0.267 0.000 1.453 120 C CB 0.661 28.178 27.740 -0.372 0.000 2.145 120 C HN 0.981 nan 8.230 nan 0.000 0.466 121 G N 3.218 111.678 108.800 -0.567 0.000 2.457 121 G HA2 0.328 4.288 3.960 -0.000 0.000 0.316 121 G HA3 0.328 4.288 3.960 -0.000 0.000 0.316 121 G C -0.286 174.296 174.900 -0.531 0.000 1.030 121 G CA 0.076 44.586 45.100 -0.984 0.000 1.073 121 G HN 0.720 nan 8.290 nan 0.000 0.430 122 N N 1.294 119.699 118.700 -0.493 0.000 2.476 122 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 122 N C 0.558 175.961 175.510 -0.179 0.000 1.190 122 N CA -0.518 52.369 53.050 -0.272 0.000 0.977 122 N CB 0.761 39.109 38.487 -0.233 0.000 1.200 122 N HN 0.361 nan 8.380 nan 0.000 0.515 123 K N -0.465 119.880 120.400 -0.092 0.000 3.365 123 K HA -0.119 4.201 4.320 -0.000 0.000 0.291 123 K C 0.795 177.353 176.600 -0.070 0.000 1.295 123 K CA 0.804 57.055 56.287 -0.060 0.000 0.851 123 K CB -2.226 30.241 32.500 -0.054 0.000 1.406 123 K HN 0.398 nan 8.250 nan 0.000 0.506 124 V N -1.107 118.761 119.914 -0.076 0.000 2.720 124 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 124 V C 2.012 178.027 176.094 -0.132 0.000 1.082 124 V CA 2.028 64.267 62.300 -0.101 0.000 1.101 124 V CB -0.387 31.366 31.823 -0.117 0.000 0.693 124 V HN 0.477 nan 8.190 nan 0.000 0.479 125 D N 1.420 121.749 120.400 -0.119 0.000 2.178 125 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 125 D C 1.040 177.282 176.300 -0.098 0.000 0.974 125 D CA 0.670 54.593 54.000 -0.128 0.000 0.841 125 D CB -0.383 40.342 40.800 -0.124 0.000 0.953 125 D HN 0.565 nan 8.370 nan 0.000 0.478 126 I N 1.544 122.070 120.570 -0.073 0.000 2.494 126 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 126 I C 1.299 177.384 176.117 -0.053 0.000 1.106 126 I CA -0.453 60.815 61.300 -0.053 0.000 1.369 126 I CB 0.845 38.824 38.000 -0.034 0.000 1.410 126 I HN -0.272 nan 8.210 nan 0.000 0.523 127 K N 3.318 123.688 120.400 -0.050 0.000 2.074 127 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 127 K C 0.606 177.184 176.600 -0.036 0.000 1.048 127 K CA 1.334 57.593 56.287 -0.047 0.000 0.926 127 K CB -0.289 32.186 32.500 -0.041 0.000 0.713 127 K HN 0.505 nan 8.250 nan 0.000 0.444 128 D N 0.673 121.056 120.400 -0.027 0.000 2.558 128 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 128 D C -0.758 175.532 176.300 -0.017 0.000 1.143 128 D CA -0.164 53.825 54.000 -0.019 0.000 1.010 128 D CB -0.051 40.742 40.800 -0.012 0.000 1.068 128 D HN -0.019 nan 8.370 nan 0.000 0.511 129 R N 2.320 122.807 120.500 -0.021 0.000 2.248 129 R HA 0.128 4.468 4.340 -0.000 0.000 0.328 129 R C 0.664 176.959 176.300 -0.008 0.000 1.067 129 R CA -0.339 55.751 56.100 -0.018 0.000 0.924 129 R CB 0.555 30.839 30.300 -0.026 0.000 1.013 129 R HN 0.039 nan 8.270 nan 0.000 0.454 130 K N 3.155 123.557 120.400 0.003 0.000 2.444 130 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 130 K C -0.136 176.470 176.600 0.010 0.000 1.024 130 K CA 0.283 56.575 56.287 0.010 0.000 1.077 130 K CB 0.753 33.264 32.500 0.020 0.000 0.833 130 K HN 0.329 nan 8.250 nan 0.000 0.517 131 V N 2.727 122.646 119.914 0.008 0.000 2.276 131 V HA 0.152 4.272 4.120 -0.000 0.000 0.268 131 V C -0.286 175.787 176.094 -0.036 0.000 1.032 131 V CA -1.001 61.291 62.300 -0.013 0.000 0.810 131 V CB 0.790 32.630 31.823 0.028 0.000 1.060 131 V HN -0.023 nan 8.190 nan 0.000 0.446 132 K N 2.257 122.631 120.400 -0.043 0.000 2.469 132 K HA 0.291 4.611 4.320 -0.000 0.000 0.274 132 K C 1.440 178.003 176.600 -0.062 0.000 0.983 132 K CA 0.652 56.915 56.287 -0.040 0.000 0.974 132 K CB 0.617 33.097 32.500 -0.033 0.000 0.913 132 K HN 0.602 nan 8.250 nan 0.000 0.493 133 A N 3.444 126.242 122.820 -0.037 0.000 1.972 133 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 133 A C 1.698 179.241 177.584 -0.068 0.000 1.169 133 A CA 2.007 54.019 52.037 -0.042 0.000 0.635 133 A CB -0.615 18.388 19.000 0.006 0.000 0.810 133 A HN 0.844 nan 8.150 nan 0.000 0.446 134 K N -0.396 119.974 120.400 -0.051 0.000 2.218 134 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 134 K C 1.567 178.129 176.600 -0.064 0.000 1.046 134 K CA 2.010 58.269 56.287 -0.046 0.000 0.933 134 K CB -0.347 32.134 32.500 -0.032 0.000 0.728 134 K HN 0.285 nan 8.250 nan 0.000 0.454 135 S N 0.693 116.332 115.700 -0.102 0.000 2.478 135 S HA 0.198 4.668 4.470 -0.000 0.000 0.222 135 S C 0.729 175.220 174.600 -0.181 0.000 1.008 135 S CA -0.070 58.058 58.200 -0.119 0.000 0.928 135 S CB -0.024 63.091 63.200 -0.142 0.000 0.781 135 S HN 0.202 nan 8.310 nan 0.000 0.518 136 I N 3.306 123.708 120.570 -0.281 0.000 2.357 136 I HA 0.068 4.238 4.170 -0.000 0.000 0.300 136 I C 0.675 176.772 176.117 -0.034 0.000 1.159 136 I CA -0.101 61.011 61.300 -0.313 0.000 1.339 136 I CB 0.339 38.066 38.000 -0.455 0.000 1.458 136 I HN 0.077 nan 8.210 nan 0.000 0.577 137 V N 1.828 121.801 119.914 0.098 0.000 3.382 137 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 137 V C 1.340 177.371 176.094 -0.106 0.000 1.529 137 V CA -0.076 62.188 62.300 -0.060 0.000 1.048 137 V CB -0.560 31.218 31.823 -0.075 0.000 0.878 137 V HN 0.571 nan 8.190 nan 0.000 0.442 138 F N 3.568 123.516 119.950 -0.004 0.000 2.216 138 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 138 F C 2.624 178.340 175.800 -0.140 0.000 1.085 138 F CA 2.495 60.438 58.000 -0.094 0.000 1.326 138 F CB -0.105 38.804 39.000 -0.152 0.000 1.027 138 F HN 0.520 nan 8.300 nan 0.000 0.497 139 H N -0.567 118.474 119.070 -0.048 0.000 2.457 139 H HA -0.061 4.495 4.556 0.000 0.000 0.294 139 H C 2.209 177.401 175.328 -0.228 0.000 1.064 139 H CA 1.270 57.236 56.048 -0.138 0.000 1.330 139 H CB -0.964 28.781 29.762 -0.027 0.000 1.395 139 H HN 0.222 nan 8.280 nan 0.000 0.541 140 R N 1.324 121.397 120.500 -0.711 0.000 2.097 140 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 140 R C 2.245 178.358 176.300 -0.312 0.000 1.135 140 R CA 2.558 58.364 56.100 -0.490 0.000 0.934 140 R CB 0.008 30.035 30.300 -0.454 0.000 0.846 140 R HN 0.392 nan 8.270 nan 0.000 0.431 141 K N 0.124 120.316 120.400 -0.345 0.000 2.432 141 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 141 K C 0.999 177.435 176.600 -0.273 0.000 1.038 141 K CA 1.004 57.129 56.287 -0.270 0.000 0.986 141 K CB 0.306 32.653 32.500 -0.255 0.000 0.782 141 K HN -0.050 nan 8.250 nan 0.000 0.485 142 K N 1.018 121.190 120.400 -0.379 0.000 2.358 142 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 142 K C -0.540 175.972 176.600 -0.145 0.000 1.025 142 K CA -0.063 56.035 56.287 -0.315 0.000 1.104 142 K CB -0.226 31.887 32.500 -0.646 0.000 0.855 142 K HN 0.318 nan 8.250 nan 0.000 0.531 143 N N 1.590 120.216 118.700 -0.123 0.000 2.696 143 N HA -0.205 4.535 4.740 -0.000 0.000 0.256 143 N C -0.920 174.609 175.510 0.033 0.000 1.031 143 N CA 0.297 53.331 53.050 -0.027 0.000 0.730 143 N CB -1.231 37.261 38.487 0.008 0.000 0.894 143 N HN 0.151 nan 8.380 nan 0.000 0.544 144 L N 0.183 121.417 121.223 0.019 0.000 2.322 144 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 144 L C 0.601 177.424 176.870 -0.079 0.000 1.012 144 L CA -0.874 53.980 54.840 0.025 0.000 0.815 144 L CB 1.418 43.514 42.059 0.061 0.000 1.295 144 L HN 0.095 nan 8.230 nan 0.000 0.438 145 Q N 0.926 120.485 119.800 -0.402 0.000 2.260 145 Q HA 0.305 4.645 4.340 -0.000 0.000 0.242 145 Q C -1.646 174.006 176.000 -0.580 0.000 0.932 145 Q CA 0.058 55.405 55.803 -0.760 0.000 0.891 145 Q CB 1.189 28.793 28.738 -1.890 0.000 1.222 145 Q HN 0.391 nan 8.270 nan 0.000 0.453 146 Y N 2.632 122.420 120.300 -0.853 0.000 2.512 146 Y HA 0.615 5.165 4.550 0.000 0.000 0.348 146 Y C -1.922 173.467 175.900 -0.853 0.000 0.990 146 Y CA -0.810 56.842 58.100 -0.746 0.000 1.033 146 Y CB 1.383 39.277 38.460 -0.944 0.000 1.259 146 Y HN 0.717 nan 8.280 nan 0.000 0.461 147 Y N 1.884 121.366 120.300 -1.363 0.000 2.571 147 Y HA 0.302 4.852 4.550 0.000 0.000 0.341 147 Y C -1.113 174.132 175.900 -1.092 0.000 1.076 147 Y CA -1.406 56.122 58.100 -0.953 0.000 1.029 147 Y CB 1.657 39.799 38.460 -0.529 0.000 1.308 147 Y HN 0.516 nan 8.280 nan 0.000 0.461 148 D N 3.038 123.270 120.400 -0.280 0.000 2.280 148 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 148 D C -0.572 175.748 176.300 0.034 0.000 1.129 148 D CA 0.091 54.055 54.000 -0.061 0.000 0.848 148 D CB 0.627 41.556 40.800 0.215 0.000 1.107 148 D HN 0.540 nan 8.370 nan 0.000 0.471 149 I N -1.063 119.491 120.570 -0.027 0.000 3.042 149 I HA 0.729 4.899 4.170 -0.000 0.000 0.310 149 I C -0.865 175.301 176.117 0.081 0.000 1.117 149 I CA -0.837 60.483 61.300 0.032 0.000 1.003 149 I CB 2.468 40.380 38.000 -0.147 0.000 1.228 149 I HN 0.165 nan 8.210 nan 0.000 0.443 150 S N 1.929 117.717 115.700 0.147 0.000 2.720 150 S HA 0.669 5.139 4.470 -0.000 0.000 0.278 150 S C 0.240 174.906 174.600 0.109 0.000 1.172 150 S CA 0.032 58.285 58.200 0.088 0.000 1.019 150 S CB 1.646 64.876 63.200 0.049 0.000 1.049 150 S HN 0.993 nan 8.310 nan 0.000 0.483 151 A N 4.327 127.252 122.820 0.175 0.000 2.167 151 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 151 A C 1.779 179.406 177.584 0.071 0.000 1.151 151 A CA 0.857 53.055 52.037 0.268 0.000 0.735 151 A CB -0.210 19.068 19.000 0.463 0.000 0.802 151 A HN 0.745 nan 8.150 nan 0.000 0.467 152 K N -0.050 120.269 120.400 -0.135 0.000 2.356 152 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 152 K C 1.114 177.448 176.600 -0.444 0.000 1.037 152 K CA 1.135 57.032 56.287 -0.649 0.000 1.014 152 K CB 0.137 32.254 32.500 -0.639 0.000 0.815 152 K HN 0.544 nan 8.250 nan 0.000 0.507 153 S N -1.433 114.115 115.700 -0.253 0.000 2.787 153 S HA 0.152 4.622 4.470 -0.000 0.000 0.255 153 S C -0.105 174.403 174.600 -0.153 0.000 1.051 153 S CA -0.417 57.674 58.200 -0.182 0.000 1.124 153 S CB -0.262 62.871 63.200 -0.111 0.000 1.104 153 S HN 0.415 nan 8.310 nan 0.000 0.623 154 N N 0.385 118.912 118.700 -0.288 0.000 2.714 154 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 154 N C -0.778 174.743 175.510 0.020 0.000 1.117 154 N CA 0.580 53.392 53.050 -0.397 0.000 0.719 154 N CB -1.441 36.807 38.487 -0.398 0.000 1.081 154 N HN 0.703 nan 8.380 nan 0.000 0.557 155 Y N 1.808 122.090 120.300 -0.030 0.000 2.436 155 Y HA 0.131 4.681 4.550 -0.000 0.000 0.336 155 Y C 0.951 176.900 175.900 0.082 0.000 1.049 155 Y CA 0.226 58.338 58.100 0.020 0.000 1.294 155 Y CB 0.064 38.512 38.460 -0.019 0.000 1.179 155 Y HN 0.154 nan 8.280 nan 0.000 0.520 156 N N 4.736 123.105 118.700 -0.552 0.000 2.696 156 N HA -0.370 4.370 4.740 -0.000 0.000 0.249 156 N C 0.852 176.352 175.510 -0.016 0.000 1.090 156 N CA 0.778 53.583 53.050 -0.410 0.000 0.716 156 N CB -1.147 36.963 38.487 -0.629 0.000 1.020 156 N HN 0.827 nan 8.380 nan 0.000 0.548 157 F N 0.804 120.757 119.950 0.005 0.000 2.087 157 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 157 F C 1.955 177.993 175.800 0.397 0.000 1.100 157 F CA 1.487 59.640 58.000 0.255 0.000 1.226 157 F CB 0.175 39.329 39.000 0.256 0.000 0.983 157 F HN 0.218 nan 8.300 nan 0.000 0.479 158 E N -0.549 119.806 120.200 0.258 0.000 2.465 158 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 158 E C 1.560 178.232 176.600 0.120 0.000 1.028 158 E CA -0.318 56.200 56.400 0.197 0.000 0.899 158 E CB 0.316 30.108 29.700 0.154 0.000 1.032 158 E HN 0.250 nan 8.360 nan 0.000 0.468 159 K N 0.629 120.960 120.400 -0.115 0.000 2.002 159 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 159 K C -0.807 175.592 176.600 -0.334 0.000 1.048 159 K CA 1.235 57.225 56.287 -0.495 0.000 0.930 159 K CB -1.494 30.233 32.500 -1.287 0.000 0.714 159 K HN 0.115 nan 8.250 nan 0.000 0.438 160 P HA -0.136 nan 4.420 nan 0.000 0.216 160 P C 1.401 178.610 177.300 -0.152 0.000 1.153 160 P CA 1.381 64.392 63.100 -0.148 0.000 0.858 160 P CB -0.121 31.389 31.700 -0.317 0.000 0.789 161 F N -1.550 118.347 119.950 -0.088 0.000 2.206 161 F HA -0.049 4.478 4.527 0.000 0.000 0.298 161 F C 2.227 178.001 175.800 -0.043 0.000 1.090 161 F CA 0.640 58.460 58.000 -0.299 0.000 1.323 161 F CB -1.374 37.173 39.000 -0.756 0.000 1.028 161 F HN -0.173 nan 8.300 nan 0.000 0.492 162 L N -0.742 120.587 121.223 0.176 0.000 2.046 162 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 162 L C 2.096 178.944 176.870 -0.036 0.000 1.077 162 L CA 1.727 56.474 54.840 -0.156 0.000 0.747 162 L CB -1.002 40.904 42.059 -0.257 0.000 0.896 162 L HN 0.334 nan 8.230 nan 0.000 0.432 163 W N -0.090 121.169 121.300 -0.068 0.000 2.379 163 W HA -0.159 4.501 4.660 -0.000 0.000 0.307 163 W C 2.246 178.765 176.519 -0.001 0.000 1.200 163 W CA 1.927 59.272 57.345 -0.000 0.000 1.297 163 W CB -0.275 29.258 29.460 0.122 0.000 1.140 163 W HN 0.111 nan 8.180 nan 0.000 0.507 164 L N 0.667 121.981 121.223 0.151 0.000 2.079 164 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 164 L C 2.691 179.510 176.870 -0.086 0.000 1.081 164 L CA 1.459 56.290 54.840 -0.014 0.000 0.752 164 L CB -1.306 40.855 42.059 0.170 0.000 0.896 164 L HN 0.122 nan 8.230 nan 0.000 0.433 165 A N -0.089 122.769 122.820 0.063 0.000 1.902 165 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 165 A C 2.375 179.867 177.584 -0.154 0.000 1.181 165 A CA 1.171 53.220 52.037 0.021 0.000 0.623 165 A CB -0.374 18.704 19.000 0.130 0.000 0.818 165 A HN 0.271 nan 8.150 nan 0.000 0.443 166 R N 0.023 120.387 120.500 -0.227 0.000 2.096 166 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 166 R C 1.885 178.002 176.300 -0.306 0.000 1.139 166 R CA 1.485 57.428 56.100 -0.262 0.000 0.952 166 R CB -0.570 29.545 30.300 -0.307 0.000 0.854 166 R HN 0.407 nan 8.270 nan 0.000 0.436 167 K N 0.839 120.969 120.400 -0.451 0.000 2.031 167 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 167 K C 2.368 178.791 176.600 -0.295 0.000 1.049 167 K CA 0.893 56.926 56.287 -0.422 0.000 0.939 167 K CB -0.371 31.766 32.500 -0.604 0.000 0.717 167 K HN 0.184 nan 8.250 nan 0.000 0.438 168 L N 0.859 121.876 121.223 -0.343 0.000 2.093 168 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 168 L C 1.803 178.557 176.870 -0.193 0.000 1.085 168 L CA 0.648 55.243 54.840 -0.409 0.000 0.755 168 L CB -0.198 41.268 42.059 -0.990 0.000 0.904 168 L HN 0.059 nan 8.230 nan 0.000 0.435 169 I N 0.137 120.626 120.570 -0.135 0.000 3.812 169 I HA 0.129 4.299 4.170 -0.000 0.000 0.320 169 I C 1.530 177.622 176.117 -0.042 0.000 1.276 169 I CA 0.486 61.773 61.300 -0.023 0.000 1.164 169 I CB -1.453 36.549 38.000 0.003 0.000 1.009 169 I HN 0.357 nan 8.210 nan 0.000 0.431 170 G N 2.670 111.420 108.800 -0.083 0.000 2.341 170 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 170 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 170 G C -0.080 174.780 174.900 -0.066 0.000 1.021 170 G CA 0.811 45.866 45.100 -0.075 0.000 0.905 170 G HN 0.487 nan 8.290 nan 0.000 0.508 171 D N -0.732 119.620 120.400 -0.081 0.000 2.620 171 D HA 0.473 5.113 4.640 -0.000 0.000 0.252 171 D C -1.122 175.126 176.300 -0.087 0.000 1.207 171 D CA -2.205 51.755 54.000 -0.066 0.000 0.884 171 D CB 1.749 42.521 40.800 -0.047 0.000 1.262 171 D HN 0.012 nan 8.370 nan 0.000 0.552 172 P HA 0.110 nan 4.420 nan 0.000 0.249 172 P C -0.340 176.929 177.300 -0.053 0.000 1.241 172 P CA 0.315 63.375 63.100 -0.067 0.000 0.781 172 P CB 0.120 31.795 31.700 -0.041 0.000 1.088 173 N N -1.189 117.478 118.700 -0.054 0.000 2.241 173 N HA 0.140 4.880 4.740 -0.000 0.000 0.238 173 N C -0.279 175.195 175.510 -0.060 0.000 1.244 173 N CA -0.423 52.599 53.050 -0.046 0.000 0.880 173 N CB 0.188 38.659 38.487 -0.026 0.000 1.179 173 N HN -0.038 nan 8.380 nan 0.000 0.513 174 L N 1.739 122.909 121.223 -0.088 0.000 2.485 174 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 174 L C -0.029 176.739 176.870 -0.170 0.000 1.207 174 L CA 0.890 55.664 54.840 -0.110 0.000 0.855 174 L CB 0.368 42.348 42.059 -0.132 0.000 1.114 174 L HN 0.094 nan 8.230 nan 0.000 0.485 175 E N 3.421 123.539 120.200 -0.137 0.000 2.290 175 E HA 0.272 4.622 4.350 -0.000 0.000 0.274 175 E C -1.186 175.398 176.600 -0.026 0.000 0.889 175 E CA -0.624 55.687 56.400 -0.147 0.000 0.760 175 E CB 1.516 31.189 29.700 -0.045 0.000 1.206 175 E HN 0.133 nan 8.360 nan 0.000 0.419 176 F N 1.408 121.387 119.950 0.049 0.000 2.471 176 F HA 0.040 4.567 4.527 -0.000 0.000 0.353 176 F C 1.673 177.519 175.800 0.076 0.000 1.113 176 F CA -0.314 57.736 58.000 0.082 0.000 1.262 176 F CB 0.460 39.510 39.000 0.084 0.000 1.146 176 F HN 0.300 nan 8.300 nan 0.000 0.578 177 V N -0.554 119.540 119.914 0.300 0.000 3.294 177 V HA 0.540 4.660 4.120 -0.000 0.000 0.255 177 V C 0.802 176.967 176.094 0.118 0.000 1.528 177 V CA -0.154 62.248 62.300 0.170 0.000 1.086 177 V CB -0.462 31.439 31.823 0.131 0.000 0.906 177 V HN 1.301 nan 8.190 nan 0.000 0.433 178 A N 1.651 124.549 122.820 0.131 0.000 2.876 178 A HA -0.182 4.138 4.320 -0.000 0.000 0.287 178 A C 0.189 177.736 177.584 -0.062 0.000 1.455 178 A CA 1.195 53.245 52.037 0.022 0.000 0.744 178 A CB -2.480 16.519 19.000 -0.002 0.000 1.041 178 A HN 1.574 nan 8.150 nan 0.000 0.500 179 M N -1.017 118.555 119.600 -0.048 0.000 2.188 179 M HA 0.735 5.215 4.480 -0.000 0.000 0.357 179 M C -1.764 174.380 176.300 -0.260 0.000 1.204 179 M CA -1.871 53.377 55.300 -0.087 0.000 1.095 179 M CB -0.093 32.512 32.600 0.008 0.000 1.604 179 M HN 0.116 nan 8.290 nan 0.000 0.464 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 180 P CB 0.000 31.633 31.700 -0.112 0.000 0.726