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 2x19_1_A DATA FIRST_RESID 8 DATA SEQUENCE GEVPTFKLVL VGDGGTGKTT FVKRHLTGEF EKKYIATIGV EVHPLSFYTN DATA SEQUENCE FGEIKFDVWD TAGLEKFGGL RDGYYINAQC AIIMFDVTSR ITYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD VKERKVKAKT ITFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLAGNPQLE FV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 8 G C 0.000 174.885 174.900 -0.026 0.000 0.946 8 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 9 E N -0.426 119.764 120.200 -0.016 0.000 2.347 9 E HA 0.145 4.494 4.350 -0.001 0.000 0.196 9 E C 1.070 177.658 176.600 -0.019 0.000 1.008 9 E CA 0.778 57.172 56.400 -0.010 0.000 0.852 9 E CB 0.518 30.222 29.700 0.006 0.000 0.783 9 E HN 0.434 nan 8.360 nan 0.000 0.505 10 V N 1.024 120.917 119.914 -0.035 0.000 2.864 10 V HA 0.383 4.502 4.120 -0.001 0.000 0.314 10 V C -2.179 173.849 176.094 -0.110 0.000 1.073 10 V CA -2.195 60.073 62.300 -0.054 0.000 0.956 10 V CB 1.583 33.386 31.823 -0.033 0.000 1.023 10 V HN -0.059 nan 8.190 nan 0.000 0.435 11 P HA 0.341 nan 4.420 nan 0.000 0.277 11 P C -0.645 176.422 177.300 -0.389 0.000 1.271 11 P CA -0.127 62.786 63.100 -0.312 0.000 0.795 11 P CB 0.811 32.238 31.700 -0.456 0.000 1.101 12 T N 0.898 115.205 114.554 -0.410 0.000 2.809 12 T HA 0.469 4.818 4.350 -0.001 0.000 0.284 12 T C -0.475 174.009 174.700 -0.360 0.000 0.992 12 T CA -0.063 61.864 62.100 -0.289 0.000 0.957 12 T CB 0.048 68.862 68.868 -0.090 0.000 0.942 12 T HN 0.096 nan 8.240 nan 0.000 0.439 13 F N 2.343 122.236 119.950 -0.095 0.000 2.394 13 F HA 0.444 4.971 4.527 -0.001 0.000 0.340 13 F C 0.890 176.797 175.800 0.178 0.000 1.105 13 F CA -0.992 57.001 58.000 -0.013 0.000 1.124 13 F CB 1.037 39.956 39.000 -0.135 0.000 1.145 13 F HN 0.280 nan 8.300 nan 0.000 0.505 14 K N 4.476 125.071 120.400 0.326 0.000 2.285 14 K HA 0.426 4.745 4.320 -0.001 0.000 0.286 14 K C -1.336 175.434 176.600 0.283 0.000 1.072 14 K CA -0.347 56.089 56.287 0.248 0.000 0.913 14 K CB 0.434 32.931 32.500 -0.005 0.000 1.067 14 K HN 0.743 nan 8.250 nan 0.000 0.479 15 L N 6.576 128.034 121.223 0.392 0.000 2.298 15 L HA 0.351 4.691 4.340 -0.001 0.000 0.284 15 L C -0.746 176.284 176.870 0.266 0.000 1.013 15 L CA -1.007 54.029 54.840 0.326 0.000 0.824 15 L CB 1.523 43.800 42.059 0.364 0.000 1.221 15 L HN 0.520 nan 8.230 nan 0.000 0.418 16 V N 3.583 123.587 119.914 0.150 0.000 2.407 16 V HA 0.453 4.572 4.120 -0.001 0.000 0.278 16 V C -0.573 175.585 176.094 0.108 0.000 1.037 16 V CA -0.704 61.698 62.300 0.170 0.000 0.900 16 V CB 1.494 33.371 31.823 0.091 0.000 0.983 16 V HN 0.640 nan 8.190 nan 0.000 0.459 17 L N 6.378 127.690 121.223 0.149 0.000 2.265 17 L HA 0.773 5.113 4.340 -0.001 0.000 0.289 17 L C -0.220 176.646 176.870 -0.007 0.000 1.033 17 L CA 0.132 55.007 54.840 0.059 0.000 0.814 17 L CB 1.214 43.344 42.059 0.118 0.000 1.203 17 L HN 0.705 nan 8.230 nan 0.000 0.423 18 V N 4.025 123.848 119.914 -0.151 0.000 3.074 18 V HA 1.037 5.156 4.120 -0.001 0.000 0.314 18 V C 0.084 175.760 176.094 -0.697 0.000 1.117 18 V CA 0.162 62.235 62.300 -0.378 0.000 1.014 18 V CB 2.058 33.719 31.823 -0.271 0.000 1.057 18 V HN 1.034 nan 8.190 nan 0.000 0.438 19 G N 1.639 109.566 108.800 -1.455 0.000 2.347 19 G HA2 0.202 4.161 3.960 -0.001 0.000 0.321 19 G HA3 0.202 4.161 3.960 -0.001 0.000 0.321 19 G C -1.715 172.800 174.900 -0.643 0.000 1.412 19 G CA -0.883 43.474 45.100 -1.237 0.000 0.990 19 G HN 0.605 nan 8.290 nan 0.000 0.637 20 D N -0.129 120.280 120.400 0.015 0.000 2.378 20 D HA 0.458 5.097 4.640 -0.001 0.000 0.238 20 D C 1.373 177.773 176.300 0.166 0.000 1.180 20 D CA 1.241 55.440 54.000 0.332 0.000 0.895 20 D CB 0.652 41.650 40.800 0.331 0.000 1.192 20 D HN 0.792 nan 8.370 nan 0.000 0.438 21 G N -0.627 108.313 108.800 0.233 0.000 2.414 21 G HA2 0.362 4.322 3.960 -0.001 0.000 0.236 21 G HA3 0.362 4.322 3.960 -0.001 0.000 0.236 21 G C 1.055 175.943 174.900 -0.021 0.000 1.293 21 G CA -0.001 45.224 45.100 0.209 0.000 0.869 21 G HN 0.797 nan 8.290 nan 0.000 0.556 22 G N 0.834 109.383 108.800 -0.418 0.000 2.166 22 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 22 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 22 G C 1.304 175.993 174.900 -0.351 0.000 0.986 22 G CA 1.528 46.107 45.100 -0.868 0.000 0.683 22 G HN 1.722 nan 8.290 nan 0.000 0.527 23 T N -3.351 111.097 114.554 -0.177 0.000 2.942 23 T HA 0.395 4.745 4.350 -0.001 0.000 0.265 23 T C 2.232 176.873 174.700 -0.098 0.000 1.062 23 T CA 1.908 63.949 62.100 -0.099 0.000 1.139 23 T CB 0.250 69.084 68.868 -0.056 0.000 0.883 23 T HN 2.071 nan 8.240 nan 0.000 0.468 24 G N 0.796 109.545 108.800 -0.086 0.000 2.370 24 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.174 24 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.174 24 G C 0.809 175.748 174.900 0.066 0.000 1.002 24 G CA 0.174 45.274 45.100 0.000 0.000 0.730 24 G HN 0.443 nan 8.290 nan 0.000 0.497 25 K N 0.245 120.657 120.400 0.019 0.000 2.015 25 K HA -0.171 4.148 4.320 -0.001 0.000 0.220 25 K C 2.464 179.162 176.600 0.163 0.000 1.055 25 K CA 2.278 58.610 56.287 0.075 0.000 0.951 25 K CB -0.546 31.967 32.500 0.021 0.000 0.725 25 K HN 0.304 nan 8.250 nan 0.000 0.449 26 T N 0.828 115.451 114.554 0.114 0.000 2.788 26 T HA -0.111 4.239 4.350 -0.001 0.000 0.268 26 T C 1.964 176.721 174.700 0.096 0.000 1.044 26 T CA 1.873 64.028 62.100 0.093 0.000 1.139 26 T CB -0.429 68.488 68.868 0.082 0.000 0.867 26 T HN 0.370 nan 8.240 nan 0.000 0.454 27 T N 1.759 116.387 114.554 0.123 0.000 2.821 27 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 27 T C 1.526 176.393 174.700 0.279 0.000 1.046 27 T CA 0.656 62.839 62.100 0.138 0.000 1.139 27 T CB -0.488 68.457 68.868 0.127 0.000 0.871 27 T HN 0.277 nan 8.240 nan 0.000 0.454 28 F N 2.597 122.649 119.950 0.170 0.000 2.014 28 F HA -0.145 4.381 4.527 -0.001 0.000 0.295 28 F C 2.376 178.336 175.800 0.268 0.000 1.145 28 F CA 0.832 58.987 58.000 0.259 0.000 1.178 28 F CB -0.957 38.167 39.000 0.207 0.000 0.972 28 F HN -0.095 nan 8.300 nan 0.000 0.476 29 V N 0.882 120.958 119.914 0.270 0.000 2.278 29 V HA -0.408 3.711 4.120 -0.001 0.000 0.251 29 V C 2.508 178.585 176.094 -0.030 0.000 1.062 29 V CA 2.535 64.887 62.300 0.087 0.000 1.038 29 V CB -0.992 30.859 31.823 0.047 0.000 0.646 29 V HN 0.372 nan 8.190 nan 0.000 0.447 30 K N -0.302 120.079 120.400 -0.030 0.000 2.057 30 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 30 K C 2.477 179.079 176.600 0.005 0.000 1.049 30 K CA 1.437 57.689 56.287 -0.058 0.000 0.931 30 K CB -0.171 32.302 32.500 -0.045 0.000 0.714 30 K HN 0.263 nan 8.250 nan 0.000 0.440 31 R N -0.374 120.173 120.500 0.080 0.000 2.092 31 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 31 R C 1.911 178.300 176.300 0.148 0.000 1.119 31 R CA 1.672 57.848 56.100 0.126 0.000 0.970 31 R CB -0.217 30.195 30.300 0.187 0.000 0.864 31 R HN 0.440 nan 8.270 nan 0.000 0.440 32 H N -0.718 118.390 119.070 0.064 0.000 2.389 32 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 32 H C 1.647 176.865 175.328 -0.184 0.000 1.081 32 H CA 1.232 57.175 56.048 -0.176 0.000 1.345 32 H CB 0.279 29.711 29.762 -0.550 0.000 1.393 32 H HN 0.040 nan 8.280 nan 0.000 0.520 33 L N -0.513 120.683 121.223 -0.045 0.000 2.209 33 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 33 L C 2.031 178.869 176.870 -0.053 0.000 1.094 33 L CA 1.695 56.484 54.840 -0.085 0.000 0.790 33 L CB -0.145 41.853 42.059 -0.102 0.000 0.932 33 L HN 0.439 nan 8.230 nan 0.000 0.447 34 T N -6.762 107.776 114.554 -0.027 0.000 2.966 34 T HA 0.454 4.803 4.350 -0.001 0.000 0.254 34 T C 1.453 176.149 174.700 -0.006 0.000 0.961 34 T CA 0.448 62.537 62.100 -0.019 0.000 0.915 34 T CB 0.909 69.765 68.868 -0.020 0.000 1.186 34 T HN 0.222 nan 8.240 nan 0.000 0.505 35 G N 2.069 110.874 108.800 0.007 0.000 2.258 35 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.233 35 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.233 35 G C -0.168 174.730 174.900 -0.004 0.000 1.006 35 G CA 0.072 45.172 45.100 -0.000 0.000 0.620 35 G HN 0.784 nan 8.290 nan 0.000 0.511 36 E N 0.394 120.603 120.200 0.014 0.000 2.313 36 E HA 0.646 4.996 4.350 -0.001 0.000 0.272 36 E C -0.463 176.192 176.600 0.092 0.000 1.038 36 E CA -1.053 55.370 56.400 0.039 0.000 0.863 36 E CB 1.125 30.836 29.700 0.018 0.000 1.060 36 E HN 0.362 nan 8.360 nan 0.000 0.402 37 F N 1.604 121.524 119.950 -0.049 0.000 2.385 37 F HA 0.311 4.838 4.527 -0.001 0.000 0.360 37 F C -0.152 175.641 175.800 -0.012 0.000 1.122 37 F CA -1.241 56.737 58.000 -0.036 0.000 1.090 37 F CB 1.059 40.025 39.000 -0.056 0.000 1.150 37 F HN 0.420 nan 8.300 nan 0.000 0.472 38 E N 5.258 125.122 120.200 -0.559 0.000 2.259 38 E HA 0.155 4.504 4.350 -0.001 0.000 0.281 38 E C 0.268 176.409 176.600 -0.765 0.000 1.037 38 E CA 0.106 56.215 56.400 -0.485 0.000 0.854 38 E CB 0.865 30.412 29.700 -0.254 0.000 1.051 38 E HN 0.687 nan 8.360 nan 0.000 0.409 39 K N 3.194 123.329 120.400 -0.442 0.000 2.418 39 K HA 0.067 4.386 4.320 -0.001 0.000 0.195 39 K C 0.068 176.583 176.600 -0.142 0.000 1.035 39 K CA 0.445 56.555 56.287 -0.295 0.000 1.003 39 K CB 0.226 32.667 32.500 -0.097 0.000 0.793 39 K HN 0.323 nan 8.250 nan 0.000 0.494 40 K N 0.926 121.259 120.400 -0.112 0.000 2.098 40 K HA 0.118 4.437 4.320 -0.001 0.000 0.261 40 K C -0.884 175.760 176.600 0.074 0.000 0.987 40 K CA -0.688 55.592 56.287 -0.011 0.000 0.916 40 K CB 0.815 33.305 32.500 -0.016 0.000 1.039 40 K HN -0.175 nan 8.250 nan 0.000 0.455 41 Y N 3.322 123.603 120.300 -0.032 0.000 2.587 41 Y HA 0.355 4.904 4.550 -0.001 0.000 0.328 41 Y C -1.092 174.815 175.900 0.012 0.000 0.980 41 Y CA -1.480 56.617 58.100 -0.005 0.000 1.272 41 Y CB 0.062 38.534 38.460 0.021 0.000 1.094 41 Y HN 0.410 nan 8.280 nan 0.000 0.503 42 I N 6.514 127.148 120.570 0.105 0.000 2.412 42 I HA 0.440 4.610 4.170 -0.001 0.000 0.279 42 I C 0.628 176.737 176.117 -0.014 0.000 1.063 42 I CA -0.820 60.444 61.300 -0.061 0.000 1.193 42 I CB 0.547 38.534 38.000 -0.022 0.000 1.370 42 I HN 0.744 nan 8.210 nan 0.000 0.479 43 A N 4.593 127.309 122.820 -0.173 0.000 2.639 43 A HA 0.127 4.447 4.320 -0.001 0.000 0.229 43 A C 0.534 178.127 177.584 0.013 0.000 1.062 43 A CA 0.574 52.650 52.037 0.065 0.000 0.761 43 A CB -0.134 18.943 19.000 0.127 0.000 0.988 43 A HN 0.637 nan 8.150 nan 0.000 0.510 44 T N 1.744 116.352 114.554 0.089 0.000 2.907 44 T HA 0.548 4.897 4.350 -0.001 0.000 0.284 44 T C 0.001 174.652 174.700 -0.083 0.000 1.004 44 T CA 0.024 62.128 62.100 0.007 0.000 1.063 44 T CB 0.644 69.561 68.868 0.082 0.000 0.992 44 T HN 0.407 nan 8.240 nan 0.000 0.483 45 I N 2.532 123.000 120.570 -0.171 0.000 2.354 45 I HA 0.478 4.647 4.170 -0.001 0.000 0.286 45 I C 1.221 177.335 176.117 -0.005 0.000 1.007 45 I CA -0.249 60.934 61.300 -0.196 0.000 1.167 45 I CB 0.831 38.609 38.000 -0.371 0.000 1.320 45 I HN 0.925 nan 8.210 nan 0.000 0.458 46 G N 4.988 113.873 108.800 0.141 0.000 2.889 46 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.308 46 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.308 46 G C -0.136 174.754 174.900 -0.017 0.000 1.248 46 G CA 0.475 45.708 45.100 0.220 0.000 0.982 46 G HN 0.726 nan 8.290 nan 0.000 0.571 47 V N 0.233 120.015 119.914 -0.220 0.000 3.216 47 V HA 0.764 4.883 4.120 -0.001 0.000 0.302 47 V C -1.658 174.271 176.094 -0.276 0.000 1.286 47 V CA -0.074 61.999 62.300 -0.378 0.000 1.048 47 V CB 2.091 33.383 31.823 -0.885 0.000 1.081 47 V HN 0.892 nan 8.190 nan 0.000 0.442 48 E N 2.167 122.210 120.200 -0.262 0.000 2.302 48 E HA 0.435 4.784 4.350 -0.001 0.000 0.263 48 E C -1.609 174.696 176.600 -0.491 0.000 0.897 48 E CA -0.433 55.762 56.400 -0.341 0.000 0.809 48 E CB 2.267 31.870 29.700 -0.162 0.000 1.270 48 E HN 0.533 nan 8.360 nan 0.000 0.410 49 V N 4.493 124.012 119.914 -0.659 0.000 2.461 49 V HA 0.199 4.319 4.120 -0.001 0.000 0.275 49 V C -0.099 175.641 176.094 -0.591 0.000 1.047 49 V CA -0.211 61.681 62.300 -0.679 0.000 0.955 49 V CB 0.546 31.773 31.823 -0.994 0.000 0.988 49 V HN 0.585 nan 8.190 nan 0.000 0.471 50 H N 5.761 124.749 119.070 -0.137 0.000 2.547 50 H HA 0.388 4.943 4.556 -0.001 0.000 0.342 50 H C -2.566 172.745 175.328 -0.029 0.000 1.048 50 H CA -1.850 54.153 56.048 -0.074 0.000 1.204 50 H CB 2.541 32.275 29.762 -0.046 0.000 1.493 50 H HN 0.426 nan 8.280 nan 0.000 0.511 51 P HA 0.220 nan 4.420 nan 0.000 0.280 51 P C -0.443 176.851 177.300 -0.010 0.000 1.244 51 P CA -0.372 62.755 63.100 0.044 0.000 0.784 51 P CB 1.713 33.415 31.700 0.003 0.000 0.913 52 L N 1.877 123.089 121.223 -0.019 0.000 2.439 52 L HA 0.586 4.925 4.340 -0.001 0.000 0.270 52 L C -0.078 176.648 176.870 -0.239 0.000 0.972 52 L CA -0.126 54.581 54.840 -0.220 0.000 0.836 52 L CB 1.717 43.589 42.059 -0.313 0.000 1.255 52 L HN 0.462 nan 8.230 nan 0.000 0.404 53 S N 3.448 118.881 115.700 -0.445 0.000 2.503 53 S HA 0.860 5.329 4.470 -0.001 0.000 0.301 53 S C -1.007 173.168 174.600 -0.708 0.000 1.087 53 S CA -0.392 57.566 58.200 -0.403 0.000 1.042 53 S CB 1.042 64.039 63.200 -0.339 0.000 1.043 53 S HN 0.354 nan 8.310 nan 0.000 0.489 54 F N 1.131 120.868 119.950 -0.355 0.000 2.565 54 F HA 0.498 5.024 4.527 -0.001 0.000 0.313 54 F C -0.877 174.739 175.800 -0.308 0.000 1.091 54 F CA -0.629 57.101 58.000 -0.449 0.000 0.915 54 F CB 1.598 40.112 39.000 -0.810 0.000 1.208 54 F HN 0.505 nan 8.300 nan 0.000 0.453 55 Y N 0.937 121.291 120.300 0.091 0.000 2.327 55 Y HA 0.482 5.031 4.550 -0.001 0.000 0.336 55 Y C 0.736 176.783 175.900 0.245 0.000 1.035 55 Y CA -0.599 57.581 58.100 0.134 0.000 1.165 55 Y CB 1.499 40.005 38.460 0.077 0.000 1.181 55 Y HN 0.634 nan 8.280 nan 0.000 0.494 56 T N -1.894 112.903 114.554 0.407 0.000 2.938 56 T HA 0.228 4.577 4.350 -0.001 0.000 0.285 56 T C 0.657 175.528 174.700 0.286 0.000 1.028 56 T CA -0.945 61.393 62.100 0.397 0.000 1.005 56 T CB 0.990 70.093 68.868 0.391 0.000 1.157 56 T HN 0.764 nan 8.240 nan 0.000 0.550 57 N N -0.725 118.124 118.700 0.248 0.000 2.571 57 N HA 0.063 4.802 4.740 -0.001 0.000 0.189 57 N C 0.316 175.760 175.510 -0.110 0.000 1.154 57 N CA 0.183 53.274 53.050 0.067 0.000 0.907 57 N CB -0.251 38.248 38.487 0.021 0.000 0.977 57 N HN 0.500 nan 8.380 nan 0.000 0.449 58 F N -0.245 119.757 119.950 0.088 0.000 2.789 58 F HA 0.408 4.935 4.527 -0.001 0.000 0.320 58 F C 1.349 177.196 175.800 0.080 0.000 1.079 58 F CA 0.136 58.177 58.000 0.068 0.000 1.205 58 F CB 1.472 40.503 39.000 0.051 0.000 1.046 58 F HN 0.184 nan 8.300 nan 0.000 0.586 59 G N -0.171 108.790 108.800 0.267 0.000 2.441 59 G HA2 0.128 4.087 3.960 -0.001 0.000 0.222 59 G HA3 0.128 4.087 3.960 -0.001 0.000 0.222 59 G C -1.644 173.381 174.900 0.209 0.000 1.254 59 G CA -0.855 44.368 45.100 0.205 0.000 0.959 59 G HN -0.098 nan 8.290 nan 0.000 0.474 60 E N -0.170 120.111 120.200 0.136 0.000 2.199 60 E HA 0.643 4.993 4.350 -0.001 0.000 0.269 60 E C -0.911 175.711 176.600 0.037 0.000 0.899 60 E CA -0.665 55.761 56.400 0.043 0.000 0.772 60 E CB 1.597 31.253 29.700 -0.072 0.000 1.155 60 E HN 0.362 nan 8.360 nan 0.000 0.408 61 I N 4.018 124.621 120.570 0.054 0.000 2.406 61 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 61 I C -0.494 175.639 176.117 0.027 0.000 0.999 61 I CA -0.696 60.649 61.300 0.075 0.000 1.124 61 I CB 1.633 39.731 38.000 0.165 0.000 1.289 61 I HN 0.270 nan 8.210 nan 0.000 0.441 62 K N 5.940 126.311 120.400 -0.049 0.000 2.207 62 K HA 0.668 4.987 4.320 -0.001 0.000 0.255 62 K C -1.382 175.198 176.600 -0.034 0.000 0.941 62 K CA -0.497 55.770 56.287 -0.034 0.000 0.825 62 K CB 2.063 34.522 32.500 -0.067 0.000 1.119 62 K HN 0.231 nan 8.250 nan 0.000 0.430 63 F N 0.607 120.644 119.950 0.144 0.000 2.551 63 F HA 0.250 4.776 4.527 -0.001 0.000 0.316 63 F C -0.450 175.454 175.800 0.173 0.000 1.089 63 F CA -0.823 57.312 58.000 0.226 0.000 0.915 63 F CB 2.029 41.193 39.000 0.272 0.000 1.186 63 F HN 0.396 nan 8.300 nan 0.000 0.456 64 D N 2.203 122.894 120.400 0.485 0.000 2.462 64 D HA 0.326 4.966 4.640 -0.001 0.000 0.249 64 D C -0.815 175.810 176.300 0.541 0.000 1.117 64 D CA -0.016 54.224 54.000 0.399 0.000 0.900 64 D CB 1.423 42.484 40.800 0.435 0.000 1.039 64 D HN 0.054 nan 8.370 nan 0.000 0.516 65 V N 2.768 122.923 119.914 0.402 0.000 2.479 65 V HA 0.050 4.169 4.120 -0.001 0.000 0.281 65 V C -0.073 176.254 176.094 0.389 0.000 1.031 65 V CA -0.345 62.199 62.300 0.408 0.000 1.038 65 V CB 0.297 32.303 31.823 0.304 0.000 0.981 65 V HN 0.428 nan 8.190 nan 0.000 0.478 66 W N 3.417 124.806 121.300 0.148 0.000 2.292 66 W HA 0.342 5.001 4.660 -0.001 0.000 0.352 66 W C 0.382 176.947 176.519 0.078 0.000 0.962 66 W CA -1.241 56.157 57.345 0.089 0.000 1.496 66 W CB 0.257 29.784 29.460 0.111 0.000 1.381 66 W HN 0.547 nan 8.180 nan 0.000 0.363 67 D N 2.727 123.247 120.400 0.199 0.000 2.455 67 D HA 0.016 4.656 4.640 -0.001 0.000 0.234 67 D C 0.865 177.215 176.300 0.084 0.000 1.224 67 D CA 0.276 54.374 54.000 0.163 0.000 0.999 67 D CB 0.305 41.235 40.800 0.216 0.000 1.072 67 D HN 0.228 nan 8.370 nan 0.000 0.514 68 T N -0.028 114.593 114.554 0.112 0.000 2.726 68 T HA 0.554 4.903 4.350 -0.001 0.000 0.294 68 T C 0.362 175.141 174.700 0.132 0.000 1.013 68 T CA -0.906 61.259 62.100 0.108 0.000 0.996 68 T CB 1.250 70.293 68.868 0.292 0.000 1.016 68 T HN 0.276 nan 8.240 nan 0.000 0.529 69 A N 0.163 123.110 122.820 0.211 0.000 2.276 69 A HA 0.664 4.983 4.320 -0.001 0.000 0.316 69 A C 1.372 179.155 177.584 0.332 0.000 1.229 69 A CA -0.368 51.820 52.037 0.252 0.000 0.851 69 A CB 0.572 19.743 19.000 0.285 0.000 1.165 69 A HN 1.102 nan 8.150 nan 0.000 0.513 70 G N 1.910 110.887 108.800 0.294 0.000 2.430 70 G HA2 0.119 4.078 3.960 -0.001 0.000 0.216 70 G HA3 0.119 4.078 3.960 -0.001 0.000 0.216 70 G C 0.640 175.811 174.900 0.453 0.000 1.146 70 G CA 0.054 45.385 45.100 0.384 0.000 0.793 70 G HN 0.613 nan 8.290 nan 0.000 0.537 71 L N 1.157 122.606 121.223 0.376 0.000 2.455 71 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 71 L C 1.774 178.777 176.870 0.222 0.000 1.174 71 L CA -0.596 54.413 54.840 0.282 0.000 0.869 71 L CB 1.073 43.291 42.059 0.265 0.000 1.130 71 L HN 0.112 nan 8.230 nan 0.000 0.474 72 E N 3.791 124.068 120.200 0.128 0.000 2.033 72 E HA -0.250 4.099 4.350 -0.001 0.000 0.199 72 E C 1.897 178.515 176.600 0.030 0.000 1.011 72 E CA 1.950 58.394 56.400 0.074 0.000 0.815 72 E CB 0.048 29.758 29.700 0.017 0.000 0.755 72 E HN 0.685 nan 8.360 nan 0.000 0.451 73 K N -0.589 119.754 120.400 -0.096 0.000 2.228 73 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 73 K C 1.170 177.668 176.600 -0.170 0.000 1.045 73 K CA 1.505 57.652 56.287 -0.234 0.000 0.931 73 K CB -0.336 31.874 32.500 -0.483 0.000 0.727 73 K HN 0.052 nan 8.250 nan 0.000 0.458 74 F N 0.680 120.692 119.950 0.103 0.000 2.668 74 F HA 0.372 4.898 4.527 -0.001 0.000 0.301 74 F C 1.915 177.809 175.800 0.156 0.000 1.106 74 F CA -0.789 57.279 58.000 0.113 0.000 1.289 74 F CB 0.404 39.469 39.000 0.109 0.000 1.006 74 F HN 0.090 nan 8.300 nan 0.000 0.535 75 G N 0.411 109.396 108.800 0.309 0.000 2.485 75 G HA2 0.082 4.042 3.960 -0.001 0.000 0.221 75 G HA3 0.082 4.042 3.960 -0.001 0.000 0.221 75 G C 1.616 176.698 174.900 0.304 0.000 1.115 75 G CA 0.921 46.198 45.100 0.295 0.000 0.751 75 G HN 0.664 nan 8.290 nan 0.000 0.567 76 G N 0.211 109.163 108.800 0.253 0.000 2.596 76 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.304 76 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.304 76 G C 0.573 175.507 174.900 0.058 0.000 1.189 76 G CA 0.410 45.647 45.100 0.230 0.000 0.986 76 G HN 0.849 nan 8.290 nan 0.000 0.548 77 L N 3.316 124.442 121.223 -0.162 0.000 3.084 77 L HA 0.276 4.615 4.340 -0.001 0.000 0.238 77 L C 2.437 178.835 176.870 -0.786 0.000 1.327 77 L CA -0.173 54.346 54.840 -0.535 0.000 1.094 77 L CB 0.196 41.823 42.059 -0.719 0.000 1.477 77 L HN 0.605 nan 8.230 nan 0.000 0.514 78 R N -0.110 120.215 120.500 -0.292 0.000 2.168 78 R HA -0.258 4.081 4.340 -0.001 0.000 0.242 78 R C 0.822 176.719 176.300 -0.670 0.000 1.123 78 R CA 2.234 58.212 56.100 -0.204 0.000 0.928 78 R CB -1.147 29.187 30.300 0.057 0.000 0.873 78 R HN 0.365 nan 8.270 nan 0.000 0.434 79 D N 0.746 120.837 120.400 -0.515 0.000 2.116 79 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 79 D C 2.123 178.100 176.300 -0.539 0.000 0.998 79 D CA 1.881 55.551 54.000 -0.550 0.000 0.836 79 D CB -0.820 39.843 40.800 -0.229 0.000 0.951 79 D HN 0.614 nan 8.370 nan 0.000 0.449 80 G N -0.112 108.422 108.800 -0.443 0.000 2.462 80 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 80 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 80 G C 1.139 175.908 174.900 -0.218 0.000 1.121 80 G CA 0.454 45.364 45.100 -0.318 0.000 0.758 80 G HN 0.270 nan 8.290 nan 0.000 0.559 81 Y N -0.471 119.789 120.300 -0.066 0.000 2.457 81 Y HA 0.094 4.644 4.550 -0.001 0.000 0.292 81 Y C 2.308 178.250 175.900 0.069 0.000 1.125 81 Y CA -0.383 57.793 58.100 0.127 0.000 1.254 81 Y CB -0.423 38.250 38.460 0.354 0.000 1.012 81 Y HN 0.210 nan 8.280 nan 0.000 0.555 82 Y N -0.220 120.129 120.300 0.081 0.000 2.373 82 Y HA -0.064 4.485 4.550 -0.001 0.000 0.293 82 Y C 1.298 177.146 175.900 -0.087 0.000 1.129 82 Y CA -0.701 57.398 58.100 -0.002 0.000 1.226 82 Y CB -0.895 37.592 38.460 0.045 0.000 1.000 82 Y HN -0.108 nan 8.280 nan 0.000 0.549 83 I N 2.360 122.961 120.570 0.052 0.000 2.996 83 I HA -0.247 3.923 4.170 -0.001 0.000 0.311 83 I C 0.645 176.714 176.117 -0.079 0.000 1.219 83 I CA 0.710 62.004 61.300 -0.010 0.000 1.452 83 I CB -0.540 37.448 38.000 -0.019 0.000 1.319 83 I HN 0.385 nan 8.210 nan 0.000 0.564 84 N N 2.247 120.923 118.700 -0.040 0.000 2.735 84 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 84 N C -0.205 175.263 175.510 -0.070 0.000 1.083 84 N CA 1.080 54.101 53.050 -0.047 0.000 0.703 84 N CB -1.097 37.359 38.487 -0.051 0.000 1.005 84 N HN 0.749 nan 8.380 nan 0.000 0.550 85 A N -0.311 122.479 122.820 -0.050 0.000 2.331 85 A HA 0.510 4.829 4.320 -0.001 0.000 0.283 85 A C 1.079 178.690 177.584 0.044 0.000 1.142 85 A CA -0.231 51.785 52.037 -0.034 0.000 0.812 85 A CB 0.660 19.641 19.000 -0.031 0.000 1.074 85 A HN 0.192 nan 8.150 nan 0.000 0.497 86 Q N -0.158 119.710 119.800 0.113 0.000 2.384 86 Q HA 0.222 4.561 4.340 -0.001 0.000 0.207 86 Q C 0.123 176.206 176.000 0.137 0.000 0.904 86 Q CA 1.116 57.018 55.803 0.165 0.000 0.933 86 Q CB 0.237 29.176 28.738 0.335 0.000 1.077 86 Q HN 1.005 nan 8.270 nan 0.000 0.522 87 C N -4.643 114.740 119.300 0.139 0.000 3.165 87 C HA 0.932 5.391 4.460 -0.001 0.000 0.345 87 C C -1.300 173.754 174.990 0.108 0.000 1.367 87 C CA -1.046 58.050 59.018 0.130 0.000 1.205 87 C CB 0.839 28.679 27.740 0.167 0.000 1.447 87 C HN 0.149 nan 8.230 nan 0.000 0.451 88 A N 0.174 123.048 122.820 0.091 0.000 2.602 88 A HA 0.949 5.268 4.320 -0.001 0.000 0.290 88 A C -1.658 175.938 177.584 0.021 0.000 1.114 88 A CA -0.639 51.423 52.037 0.042 0.000 0.683 88 A CB 1.166 20.159 19.000 -0.013 0.000 1.281 88 A HN 1.318 nan 8.150 nan 0.000 0.416 89 I N 1.028 121.577 120.570 -0.035 0.000 2.512 89 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 89 I C -1.201 174.843 176.117 -0.121 0.000 1.069 89 I CA -0.138 61.105 61.300 -0.096 0.000 1.056 89 I CB 1.777 39.674 38.000 -0.173 0.000 1.229 89 I HN 0.480 nan 8.210 nan 0.000 0.429 90 I N 6.367 126.858 120.570 -0.132 0.000 2.321 90 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 90 I C -0.189 175.833 176.117 -0.159 0.000 0.998 90 I CA -0.326 60.873 61.300 -0.168 0.000 1.227 90 I CB 1.706 39.626 38.000 -0.133 0.000 1.368 90 I HN 0.531 nan 8.210 nan 0.000 0.466 91 M N 8.109 127.595 119.600 -0.189 0.000 2.508 91 M HA 0.611 5.090 4.480 -0.001 0.000 0.327 91 M C -1.368 174.952 176.300 0.034 0.000 1.160 91 M CA -0.467 54.752 55.300 -0.135 0.000 0.980 91 M CB 1.630 34.096 32.600 -0.223 0.000 1.693 91 M HN 0.504 nan 8.290 nan 0.000 0.452 92 F N 0.521 120.414 119.950 -0.095 0.000 2.643 92 F HA 0.615 5.141 4.527 -0.001 0.000 0.314 92 F C -1.348 174.445 175.800 -0.011 0.000 1.096 92 F CA -1.164 56.827 58.000 -0.016 0.000 0.953 92 F CB 0.946 39.997 39.000 0.085 0.000 1.345 92 F HN 0.418 nan 8.300 nan 0.000 0.468 93 D N 1.446 121.946 120.400 0.167 0.000 2.264 93 D HA 0.164 4.803 4.640 -0.001 0.000 0.250 93 D C 0.479 176.829 176.300 0.083 0.000 1.113 93 D CA 0.058 54.074 54.000 0.026 0.000 0.871 93 D CB 2.312 43.153 40.800 0.068 0.000 1.167 93 D HN 0.559 nan 8.370 nan 0.000 0.447 94 V N 3.397 123.259 119.914 -0.086 0.000 3.306 94 V HA -0.108 4.012 4.120 -0.001 0.000 0.264 94 V C 1.786 177.905 176.094 0.041 0.000 1.149 94 V CA 1.883 64.171 62.300 -0.020 0.000 1.143 94 V CB -0.082 31.673 31.823 -0.113 0.000 0.767 94 V HN 0.741 nan 8.190 nan 0.000 0.476 95 T N -3.464 111.111 114.554 0.035 0.000 3.145 95 T HA 0.227 4.577 4.350 -0.001 0.000 0.255 95 T C 0.543 175.281 174.700 0.063 0.000 1.039 95 T CA 0.353 62.475 62.100 0.037 0.000 0.928 95 T CB 0.277 69.155 68.868 0.016 0.000 1.029 95 T HN 0.242 nan 8.240 nan 0.000 0.554 96 S N 0.726 116.488 115.700 0.105 0.000 2.721 96 S HA 0.369 4.838 4.470 -0.001 0.000 0.264 96 S C 0.959 175.654 174.600 0.158 0.000 1.161 96 S CA -0.782 57.487 58.200 0.116 0.000 1.113 96 S CB 0.675 63.941 63.200 0.110 0.000 1.079 96 S HN 0.105 nan 8.310 nan 0.000 0.479 97 R N 2.184 122.760 120.500 0.126 0.000 2.170 97 R HA -0.090 4.249 4.340 -0.001 0.000 0.242 97 R C 1.659 178.041 176.300 0.135 0.000 1.145 97 R CA 1.291 57.474 56.100 0.138 0.000 0.984 97 R CB -0.652 29.705 30.300 0.094 0.000 0.869 97 R HN 0.767 nan 8.270 nan 0.000 0.455 98 I N 0.642 121.279 120.570 0.112 0.000 2.353 98 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 98 I C 2.040 178.224 176.117 0.112 0.000 1.119 98 I CA 1.658 63.011 61.300 0.090 0.000 1.417 98 I CB -0.309 37.739 38.000 0.081 0.000 1.078 98 I HN 0.202 nan 8.210 nan 0.000 0.421 99 T N -2.068 112.587 114.554 0.169 0.000 2.915 99 T HA -0.243 4.106 4.350 -0.001 0.000 0.269 99 T C 1.888 176.695 174.700 0.179 0.000 1.071 99 T CA 1.518 63.750 62.100 0.220 0.000 1.132 99 T CB -0.823 68.206 68.868 0.268 0.000 0.878 99 T HN 0.487 nan 8.240 nan 0.000 0.479 100 Y N 2.562 122.826 120.300 -0.059 0.000 2.269 100 Y HA 0.220 4.769 4.550 -0.001 0.000 0.294 100 Y C 2.739 178.488 175.900 -0.253 0.000 1.120 100 Y CA 1.254 59.099 58.100 -0.424 0.000 1.159 100 Y CB -0.780 37.354 38.460 -0.544 0.000 1.024 100 Y HN 0.243 nan 8.280 nan 0.000 0.532 101 K N 0.645 120.890 120.400 -0.258 0.000 2.360 101 K HA -0.118 4.201 4.320 -0.001 0.000 0.201 101 K C 1.507 177.972 176.600 -0.226 0.000 1.046 101 K CA 1.813 57.928 56.287 -0.287 0.000 0.945 101 K CB -1.298 31.139 32.500 -0.104 0.000 0.750 101 K HN 0.755 nan 8.250 nan 0.000 0.464 102 N N -0.332 118.291 118.700 -0.128 0.000 2.373 102 N HA 0.016 4.756 4.740 -0.001 0.000 0.181 102 N C 1.458 176.993 175.510 0.042 0.000 1.082 102 N CA 0.443 53.469 53.050 -0.041 0.000 0.885 102 N CB 0.290 38.819 38.487 0.070 0.000 0.977 102 N HN 0.135 nan 8.380 nan 0.000 0.462 103 V N 2.178 122.073 119.914 -0.032 0.000 2.324 103 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 103 V C -0.818 175.312 176.094 0.060 0.000 1.060 103 V CA 1.948 64.265 62.300 0.028 0.000 1.042 103 V CB -1.119 30.530 31.823 -0.290 0.000 0.650 103 V HN 0.222 nan 8.190 nan 0.000 0.450 104 P HA -0.103 nan 4.420 nan 0.000 0.218 104 P C 1.327 178.672 177.300 0.076 0.000 1.148 104 P CA 1.326 64.433 63.100 0.011 0.000 0.822 104 P CB -0.123 31.534 31.700 -0.072 0.000 0.784 105 N N -1.907 116.788 118.700 -0.008 0.000 2.216 105 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 105 N C 1.734 177.224 175.510 -0.033 0.000 1.017 105 N CA 1.071 54.073 53.050 -0.080 0.000 0.861 105 N CB -0.703 37.646 38.487 -0.231 0.000 0.986 105 N HN 0.318 nan 8.380 nan 0.000 0.428 106 W N 1.098 122.440 121.300 0.070 0.000 2.355 106 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 106 W C 2.589 179.158 176.519 0.085 0.000 1.206 106 W CA 1.058 58.455 57.345 0.087 0.000 1.284 106 W CB -0.731 28.768 29.460 0.064 0.000 1.145 106 W HN 0.287 nan 8.180 nan 0.000 0.502 107 H N 0.313 119.538 119.070 0.258 0.000 2.319 107 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 107 H C 2.443 177.854 175.328 0.138 0.000 1.092 107 H CA 2.243 58.404 56.048 0.188 0.000 1.302 107 H CB -0.222 29.675 29.762 0.225 0.000 1.373 107 H HN -0.161 nan 8.280 nan 0.000 0.497 108 R N 0.232 120.830 120.500 0.162 0.000 2.103 108 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 108 R C 1.385 177.703 176.300 0.031 0.000 1.142 108 R CA 1.980 58.123 56.100 0.072 0.000 0.960 108 R CB -0.261 30.086 30.300 0.078 0.000 0.858 108 R HN 0.551 nan 8.270 nan 0.000 0.439 109 D N 0.061 120.515 120.400 0.091 0.000 2.234 109 D HA -0.055 4.584 4.640 -0.001 0.000 0.205 109 D C 1.994 178.411 176.300 0.194 0.000 0.962 109 D CA 0.495 54.597 54.000 0.170 0.000 0.855 109 D CB 0.159 41.128 40.800 0.282 0.000 0.951 109 D HN 0.246 nan 8.370 nan 0.000 0.500 110 L N 0.385 121.619 121.223 0.019 0.000 2.027 110 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 110 L C 2.573 179.403 176.870 -0.068 0.000 1.074 110 L CA 0.584 55.336 54.840 -0.146 0.000 0.745 110 L CB -0.315 41.596 42.059 -0.247 0.000 0.898 110 L HN -0.098 nan 8.230 nan 0.000 0.433 111 V N -0.092 119.736 119.914 -0.143 0.000 2.392 111 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 111 V C 2.567 178.647 176.094 -0.023 0.000 1.059 111 V CA 1.751 63.981 62.300 -0.116 0.000 1.051 111 V CB -0.693 31.020 31.823 -0.183 0.000 0.658 111 V HN 0.413 nan 8.190 nan 0.000 0.455 112 R N -0.710 119.798 120.500 0.013 0.000 2.127 112 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 112 R C 2.030 178.361 176.300 0.053 0.000 1.134 112 R CA 1.425 57.548 56.100 0.038 0.000 0.975 112 R CB -0.244 30.088 30.300 0.053 0.000 0.865 112 R HN 0.467 nan 8.270 nan 0.000 0.447 113 V N -0.488 119.479 119.914 0.087 0.000 2.581 113 V HA -0.009 4.111 4.120 -0.001 0.000 0.240 113 V C 0.735 176.865 176.094 0.060 0.000 1.054 113 V CA 0.600 62.957 62.300 0.095 0.000 1.076 113 V CB 0.440 32.378 31.823 0.192 0.000 0.748 113 V HN 0.305 nan 8.190 nan 0.000 0.474 114 C N 1.814 121.140 119.300 0.044 0.000 2.408 114 C HA 0.752 5.211 4.460 -0.001 0.000 0.321 114 C C -0.236 174.756 174.990 0.004 0.000 1.245 114 C CA -1.189 57.843 59.018 0.023 0.000 1.523 114 C CB 0.331 28.083 27.740 0.020 0.000 2.178 114 C HN 0.669 nan 8.230 nan 0.000 0.488 115 E N 1.861 122.066 120.200 0.009 0.000 2.191 115 E HA 0.477 4.826 4.350 -0.001 0.000 0.274 115 E C -0.198 176.411 176.600 0.015 0.000 0.948 115 E CA -0.675 55.728 56.400 0.004 0.000 0.802 115 E CB 0.695 30.399 29.700 0.007 0.000 1.137 115 E HN 0.606 nan 8.360 nan 0.000 0.397 116 N N 0.268 118.981 118.700 0.021 0.000 2.863 116 N HA -0.185 4.555 4.740 -0.001 0.000 0.245 116 N C 0.270 175.807 175.510 0.044 0.000 1.001 116 N CA 1.392 54.462 53.050 0.034 0.000 0.901 116 N CB -1.869 36.633 38.487 0.024 0.000 1.124 116 N HN 0.765 nan 8.380 nan 0.000 0.582 117 I N -1.451 119.147 120.570 0.046 0.000 2.779 117 I HA 0.382 4.551 4.170 -0.001 0.000 0.285 117 I C -1.999 174.178 176.117 0.100 0.000 1.134 117 I CA -1.601 59.734 61.300 0.058 0.000 1.398 117 I CB 0.167 38.199 38.000 0.054 0.000 1.404 117 I HN -0.256 nan 8.210 nan 0.000 0.587 118 P HA 0.358 nan 4.420 nan 0.000 0.271 118 P C -0.840 176.631 177.300 0.284 0.000 1.216 118 P CA 0.223 63.459 63.100 0.227 0.000 0.771 118 P CB 0.600 32.384 31.700 0.140 0.000 0.864 119 I N 2.169 122.957 120.570 0.362 0.000 2.582 119 I HA 0.340 4.509 4.170 -0.001 0.000 0.292 119 I C -0.691 175.596 176.117 0.283 0.000 1.066 119 I CA -1.093 60.392 61.300 0.309 0.000 1.053 119 I CB 2.432 40.666 38.000 0.389 0.000 1.241 119 I HN -0.050 nan 8.210 nan 0.000 0.421 120 V N 6.107 126.107 119.914 0.143 0.000 2.459 120 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 120 V C -0.515 175.535 176.094 -0.073 0.000 1.029 120 V CA -0.694 61.596 62.300 -0.016 0.000 0.874 120 V CB 2.046 33.847 31.823 -0.037 0.000 0.985 120 V HN 0.418 nan 8.190 nan 0.000 0.438 121 L N 6.119 127.269 121.223 -0.121 0.000 2.265 121 L HA 0.627 4.966 4.340 -0.001 0.000 0.289 121 L C -0.397 176.422 176.870 -0.086 0.000 1.033 121 L CA 0.267 54.989 54.840 -0.197 0.000 0.814 121 L CB 0.713 42.462 42.059 -0.516 0.000 1.203 121 L HN 0.772 nan 8.230 nan 0.000 0.423 122 C N 3.612 122.823 119.300 -0.149 0.000 2.351 122 C HA 0.786 5.246 4.460 -0.001 0.000 0.326 122 C C 0.803 175.531 174.990 -0.438 0.000 1.272 122 C CA -0.868 57.957 59.018 -0.321 0.000 1.650 122 C CB 0.759 28.252 27.740 -0.412 0.000 2.257 122 C HN 0.990 nan 8.230 nan 0.000 0.505 123 G N 2.733 111.213 108.800 -0.533 0.000 2.428 123 G HA2 0.391 4.350 3.960 -0.001 0.000 0.320 123 G HA3 0.391 4.350 3.960 -0.001 0.000 0.320 123 G C -0.467 174.115 174.900 -0.529 0.000 1.098 123 G CA 0.008 44.555 45.100 -0.921 0.000 0.984 123 G HN 0.718 nan 8.290 nan 0.000 0.444 124 N N 1.235 119.632 118.700 -0.505 0.000 2.476 124 N HA 0.277 5.017 4.740 -0.001 0.000 0.275 124 N C 0.576 175.975 175.510 -0.184 0.000 1.190 124 N CA -0.483 52.402 53.050 -0.274 0.000 0.977 124 N CB 0.573 38.920 38.487 -0.233 0.000 1.200 124 N HN 0.534 nan 8.380 nan 0.000 0.515 125 K N -0.739 119.599 120.400 -0.104 0.000 3.167 125 K HA -0.126 4.193 4.320 -0.001 0.000 0.272 125 K C 0.687 177.232 176.600 -0.092 0.000 1.137 125 K CA 0.693 56.935 56.287 -0.076 0.000 0.800 125 K CB -2.363 30.107 32.500 -0.051 0.000 1.253 125 K HN 0.409 nan 8.250 nan 0.000 0.497 126 V N -1.769 118.080 119.914 -0.109 0.000 3.380 126 V HA -0.140 3.979 4.120 -0.001 0.000 0.268 126 V C 1.963 177.965 176.094 -0.153 0.000 1.168 126 V CA 1.596 63.820 62.300 -0.127 0.000 1.156 126 V CB -0.213 31.523 31.823 -0.145 0.000 0.785 126 V HN 0.420 nan 8.190 nan 0.000 0.487 127 D N 1.090 121.403 120.400 -0.144 0.000 2.312 127 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 127 D C 0.845 177.082 176.300 -0.106 0.000 0.964 127 D CA 0.485 54.396 54.000 -0.148 0.000 0.877 127 D CB -0.246 40.464 40.800 -0.150 0.000 0.924 127 D HN 0.462 nan 8.370 nan 0.000 0.515 128 V N 1.621 121.487 119.914 -0.081 0.000 2.446 128 V HA 0.196 4.315 4.120 -0.001 0.000 0.276 128 V C 2.070 178.132 176.094 -0.052 0.000 1.030 128 V CA 0.437 62.705 62.300 -0.053 0.000 1.033 128 V CB 0.244 32.047 31.823 -0.033 0.000 0.993 128 V HN 0.321 nan 8.190 nan 0.000 0.477 129 K N 4.842 125.215 120.400 -0.045 0.000 2.077 129 K HA -0.224 4.096 4.320 -0.001 0.000 0.213 129 K C 0.947 177.528 176.600 -0.032 0.000 1.051 129 K CA 2.152 58.414 56.287 -0.041 0.000 0.929 129 K CB -0.669 31.813 32.500 -0.031 0.000 0.715 129 K HN 0.955 nan 8.250 nan 0.000 0.451 130 E N 0.712 120.899 120.200 -0.022 0.000 1.986 130 E HA 0.262 4.611 4.350 -0.001 0.000 0.264 130 E C -0.404 176.189 176.600 -0.012 0.000 1.023 130 E CA -0.828 55.563 56.400 -0.015 0.000 0.834 130 E CB 0.666 30.363 29.700 -0.006 0.000 1.111 130 E HN 0.407 nan 8.360 nan 0.000 0.417 131 R N 2.288 122.777 120.500 -0.019 0.000 2.539 131 R HA 0.104 4.443 4.340 -0.001 0.000 0.275 131 R C 0.167 176.464 176.300 -0.004 0.000 1.077 131 R CA -0.051 56.040 56.100 -0.016 0.000 1.097 131 R CB 0.668 30.952 30.300 -0.027 0.000 1.018 131 R HN 0.423 nan 8.270 nan 0.000 0.483 132 K N 1.690 122.094 120.400 0.008 0.000 2.438 132 K HA 0.206 4.526 4.320 -0.001 0.000 0.206 132 K C -0.984 175.621 176.600 0.008 0.000 1.081 132 K CA -0.093 56.202 56.287 0.014 0.000 1.053 132 K CB 1.540 34.059 32.500 0.031 0.000 0.908 132 K HN 0.218 nan 8.250 nan 0.000 0.556 133 V N 3.106 123.017 119.914 -0.005 0.000 2.445 133 V HA 0.187 4.306 4.120 -0.001 0.000 0.283 133 V C -0.825 175.231 176.094 -0.064 0.000 1.014 133 V CA -1.113 61.151 62.300 -0.060 0.000 0.852 133 V CB 1.242 33.029 31.823 -0.059 0.000 1.021 133 V HN 0.048 nan 8.190 nan 0.000 0.435 134 K N 2.904 123.264 120.400 -0.068 0.000 2.339 134 K HA 0.409 4.729 4.320 -0.001 0.000 0.286 134 K C 1.449 178.011 176.600 -0.064 0.000 1.050 134 K CA 0.215 56.474 56.287 -0.046 0.000 0.956 134 K CB 1.410 33.892 32.500 -0.031 0.000 0.990 134 K HN 0.692 nan 8.250 nan 0.000 0.475 135 A N 3.771 126.580 122.820 -0.017 0.000 2.093 135 A HA -0.294 4.025 4.320 -0.001 0.000 0.222 135 A C 2.238 179.806 177.584 -0.026 0.000 1.162 135 A CA 2.643 54.681 52.037 0.003 0.000 0.655 135 A CB -0.630 18.446 19.000 0.128 0.000 0.805 135 A HN 0.777 nan 8.150 nan 0.000 0.461 136 K N -1.301 119.091 120.400 -0.013 0.000 2.211 136 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 136 K C 1.920 178.504 176.600 -0.026 0.000 1.050 136 K CA 1.924 58.209 56.287 -0.002 0.000 0.945 136 K CB -1.513 30.988 32.500 0.000 0.000 0.732 136 K HN 0.542 nan 8.250 nan 0.000 0.451 137 T N 0.262 114.776 114.554 -0.066 0.000 2.951 137 T HA 0.160 4.510 4.350 -0.001 0.000 0.268 137 T C 1.510 176.171 174.700 -0.065 0.000 1.073 137 T CA 0.780 62.837 62.100 -0.070 0.000 1.134 137 T CB -0.924 67.877 68.868 -0.111 0.000 0.884 137 T HN 0.666 nan 8.240 nan 0.000 0.479 138 I N 3.094 123.579 120.570 -0.143 0.000 2.742 138 I HA 0.314 4.483 4.170 -0.001 0.000 0.287 138 I C 1.485 177.684 176.117 0.136 0.000 1.186 138 I CA 0.591 61.826 61.300 -0.109 0.000 1.417 138 I CB -0.920 36.734 38.000 -0.578 0.000 1.377 138 I HN 0.434 nan 8.210 nan 0.000 0.556 139 T N 0.884 115.518 114.554 0.133 0.000 3.040 139 T HA 0.099 4.448 4.350 -0.001 0.000 0.266 139 T C 1.383 176.132 174.700 0.082 0.000 1.005 139 T CA 0.664 62.785 62.100 0.036 0.000 0.906 139 T CB -0.393 68.476 68.868 0.002 0.000 1.082 139 T HN 0.825 nan 8.240 nan 0.000 0.531 140 F N 4.274 124.284 119.950 0.100 0.000 2.069 140 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 140 F C 2.322 178.183 175.800 0.102 0.000 1.113 140 F CA 1.856 59.894 58.000 0.063 0.000 1.214 140 F CB -0.341 38.691 39.000 0.054 0.000 0.978 140 F HN 0.402 nan 8.300 nan 0.000 0.474 141 H N -0.014 119.042 119.070 -0.024 0.000 2.567 141 H HA 0.121 4.677 4.556 -0.001 0.000 0.281 141 H C 1.875 177.101 175.328 -0.169 0.000 1.055 141 H CA 0.852 56.810 56.048 -0.150 0.000 1.185 141 H CB -2.049 27.670 29.762 -0.072 0.000 1.325 141 H HN 0.394 nan 8.280 nan 0.000 0.622 142 R N 0.926 121.271 120.500 -0.258 0.000 2.328 142 R HA 0.214 4.553 4.340 -0.001 0.000 0.200 142 R C 1.234 177.435 176.300 -0.165 0.000 0.983 142 R CA 1.022 56.986 56.100 -0.227 0.000 1.062 142 R CB -1.170 29.008 30.300 -0.204 0.000 0.956 142 R HN 0.774 nan 8.270 nan 0.000 0.479 143 K N 0.602 120.892 120.400 -0.184 0.000 2.208 143 K HA 0.438 4.758 4.320 -0.001 0.000 0.247 143 K C 0.732 177.306 176.600 -0.044 0.000 0.953 143 K CA -0.123 56.087 56.287 -0.128 0.000 0.837 143 K CB 1.191 33.580 32.500 -0.185 0.000 1.131 143 K HN 0.220 nan 8.250 nan 0.000 0.431 144 K N 0.565 120.969 120.400 0.007 0.000 2.147 144 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 144 K C 0.796 177.505 176.600 0.180 0.000 1.049 144 K CA 2.106 58.438 56.287 0.076 0.000 0.936 144 K CB 0.119 32.645 32.500 0.044 0.000 0.722 144 K HN 0.794 nan 8.250 nan 0.000 0.446 145 N N 0.657 119.451 118.700 0.156 0.000 2.268 145 N HA 0.033 4.773 4.740 -0.001 0.000 0.204 145 N C -0.144 175.582 175.510 0.359 0.000 1.124 145 N CA -0.049 53.168 53.050 0.277 0.000 0.838 145 N CB 0.045 38.618 38.487 0.145 0.000 0.994 145 N HN 0.103 nan 8.380 nan 0.000 0.489 146 L N 0.032 121.335 121.223 0.133 0.000 2.342 146 L HA 0.530 4.869 4.340 -0.001 0.000 0.271 146 L C -0.570 176.123 176.870 -0.296 0.000 1.008 146 L CA -0.866 53.899 54.840 -0.125 0.000 0.818 146 L CB 1.995 43.721 42.059 -0.556 0.000 1.296 146 L HN 0.046 nan 8.230 nan 0.000 0.427 147 Q N 1.593 121.153 119.800 -0.399 0.000 2.435 147 Q HA 0.440 4.780 4.340 -0.001 0.000 0.282 147 Q C -2.096 173.667 176.000 -0.395 0.000 1.020 147 Q CA -0.563 54.822 55.803 -0.696 0.000 0.820 147 Q CB 2.385 29.985 28.738 -1.896 0.000 1.436 147 Q HN 0.428 nan 8.270 nan 0.000 0.395 148 Y N 1.901 121.749 120.300 -0.755 0.000 2.570 148 Y HA 0.788 5.338 4.550 -0.001 0.000 0.345 148 Y C -1.851 173.565 175.900 -0.807 0.000 1.014 148 Y CA -0.640 57.057 58.100 -0.673 0.000 1.063 148 Y CB 1.653 39.617 38.460 -0.828 0.000 1.272 148 Y HN 0.722 nan 8.280 nan 0.000 0.477 149 Y N 1.750 121.125 120.300 -1.543 0.000 2.521 149 Y HA 0.243 4.793 4.550 -0.001 0.000 0.332 149 Y C -1.301 173.905 175.900 -1.157 0.000 1.121 149 Y CA -1.610 55.846 58.100 -1.073 0.000 1.037 149 Y CB 1.612 39.731 38.460 -0.568 0.000 1.330 149 Y HN 0.546 nan 8.280 nan 0.000 0.452 150 D N 3.615 123.792 120.400 -0.372 0.000 2.280 150 D HA 0.490 5.129 4.640 -0.001 0.000 0.243 150 D C -0.372 175.941 176.300 0.021 0.000 1.129 150 D CA 0.132 54.067 54.000 -0.109 0.000 0.848 150 D CB 0.580 41.485 40.800 0.175 0.000 1.107 150 D HN 0.517 nan 8.370 nan 0.000 0.471 151 I N -1.343 119.196 120.570 -0.052 0.000 2.892 151 I HA 0.689 4.859 4.170 -0.001 0.000 0.306 151 I C -0.472 175.693 176.117 0.079 0.000 1.078 151 I CA -0.868 60.455 61.300 0.039 0.000 1.032 151 I CB 2.432 40.370 38.000 -0.102 0.000 1.229 151 I HN 0.096 nan 8.210 nan 0.000 0.435 152 S N 2.515 118.315 115.700 0.166 0.000 2.620 152 S HA 0.623 5.092 4.470 -0.001 0.000 0.244 152 S C 0.528 175.176 174.600 0.080 0.000 1.192 152 S CA -0.010 58.232 58.200 0.070 0.000 1.148 152 S CB 1.227 64.437 63.200 0.017 0.000 1.106 152 S HN 0.953 nan 8.310 nan 0.000 0.474 153 A N 4.372 127.281 122.820 0.149 0.000 2.070 153 A HA -0.028 4.291 4.320 -0.001 0.000 0.220 153 A C 1.979 179.457 177.584 -0.177 0.000 1.159 153 A CA 1.406 53.585 52.037 0.237 0.000 0.656 153 A CB -0.229 19.047 19.000 0.460 0.000 0.800 153 A HN 0.737 nan 8.150 nan 0.000 0.453 154 K N -0.120 120.029 120.400 -0.419 0.000 2.099 154 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 154 K C 2.075 178.334 176.600 -0.570 0.000 1.047 154 K CA 1.298 56.997 56.287 -0.980 0.000 0.963 154 K CB -0.092 31.827 32.500 -0.968 0.000 0.759 154 K HN 0.533 nan 8.250 nan 0.000 0.451 155 S N 0.109 115.613 115.700 -0.327 0.000 2.593 155 S HA -0.012 4.457 4.470 -0.001 0.000 0.217 155 S C 0.465 174.959 174.600 -0.176 0.000 0.966 155 S CA 0.723 58.794 58.200 -0.215 0.000 0.914 155 S CB -0.167 62.952 63.200 -0.135 0.000 0.776 155 S HN 0.519 nan 8.310 nan 0.000 0.523 156 N N -0.704 117.842 118.700 -0.257 0.000 2.850 156 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 156 N C -0.674 174.821 175.510 -0.026 0.000 1.060 156 N CA 0.769 53.610 53.050 -0.348 0.000 0.825 156 N CB -2.294 35.966 38.487 -0.377 0.000 1.132 156 N HN 0.774 nan 8.380 nan 0.000 0.564 157 Y N 1.579 121.841 120.300 -0.063 0.000 2.436 157 Y HA 0.318 4.867 4.550 -0.001 0.000 0.343 157 Y C 0.705 176.636 175.900 0.053 0.000 1.008 157 Y CA -0.031 58.064 58.100 -0.008 0.000 1.241 157 Y CB 0.155 38.589 38.460 -0.044 0.000 1.153 157 Y HN 0.226 nan 8.280 nan 0.000 0.521 158 N N 4.256 122.717 118.700 -0.398 0.000 2.776 158 N HA -0.335 4.405 4.740 -0.001 0.000 0.249 158 N C 0.654 176.177 175.510 0.021 0.000 1.111 158 N CA 1.320 54.156 53.050 -0.356 0.000 0.711 158 N CB -1.971 36.182 38.487 -0.557 0.000 1.065 158 N HN 0.912 nan 8.380 nan 0.000 0.556 159 F N 0.918 120.868 119.950 -0.000 0.000 2.087 159 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 159 F C 2.014 178.045 175.800 0.384 0.000 1.100 159 F CA 1.852 59.957 58.000 0.175 0.000 1.226 159 F CB 0.247 39.268 39.000 0.034 0.000 0.983 159 F HN 0.241 nan 8.300 nan 0.000 0.479 160 E N -0.670 119.709 120.200 0.298 0.000 2.318 160 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 160 E C 1.734 178.412 176.600 0.130 0.000 0.998 160 E CA 0.102 56.687 56.400 0.308 0.000 0.859 160 E CB 0.061 29.997 29.700 0.395 0.000 0.812 160 E HN 0.173 nan 8.360 nan 0.000 0.492 161 K N 1.075 121.395 120.400 -0.133 0.000 2.049 161 K HA -0.208 4.112 4.320 -0.001 0.000 0.219 161 K C -0.971 175.432 176.600 -0.328 0.000 1.056 161 K CA 2.065 58.061 56.287 -0.486 0.000 0.946 161 K CB -1.313 30.426 32.500 -1.268 0.000 0.723 161 K HN 0.089 nan 8.250 nan 0.000 0.453 162 P HA -0.131 nan 4.420 nan 0.000 0.215 162 P C 1.023 178.258 177.300 -0.108 0.000 1.157 162 P CA 1.302 64.349 63.100 -0.088 0.000 0.868 162 P CB -0.027 31.501 31.700 -0.286 0.000 0.788 163 F N -1.428 118.493 119.950 -0.048 0.000 2.234 163 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 163 F C 2.168 177.948 175.800 -0.033 0.000 1.087 163 F CA 0.863 58.763 58.000 -0.167 0.000 1.340 163 F CB -1.344 37.377 39.000 -0.466 0.000 1.031 163 F HN -0.144 nan 8.300 nan 0.000 0.500 164 L N -1.109 120.126 121.223 0.021 0.000 2.044 164 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 164 L C 2.138 178.960 176.870 -0.080 0.000 1.075 164 L CA 1.644 56.279 54.840 -0.342 0.000 0.747 164 L CB -1.135 40.618 42.059 -0.511 0.000 0.903 164 L HN 0.278 nan 8.230 nan 0.000 0.435 165 W N 0.156 121.410 121.300 -0.077 0.000 2.332 165 W HA -0.246 4.413 4.660 -0.001 0.000 0.321 165 W C 2.394 178.906 176.519 -0.011 0.000 1.219 165 W CA 2.427 59.773 57.345 0.003 0.000 1.277 165 W CB -0.472 29.070 29.460 0.136 0.000 1.161 165 W HN 0.119 nan 8.180 nan 0.000 0.476 166 L N 0.312 121.677 121.223 0.237 0.000 2.013 166 L HA -0.297 4.042 4.340 -0.001 0.000 0.212 166 L C 2.700 179.535 176.870 -0.059 0.000 1.073 166 L CA 1.748 56.640 54.840 0.087 0.000 0.753 166 L CB -1.511 40.678 42.059 0.217 0.000 0.890 166 L HN 0.142 nan 8.230 nan 0.000 0.432 167 A N 0.048 122.909 122.820 0.068 0.000 1.883 167 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 167 A C 2.356 179.817 177.584 -0.204 0.000 1.186 167 A CA 1.950 53.976 52.037 -0.019 0.000 0.624 167 A CB -0.555 18.522 19.000 0.128 0.000 0.822 167 A HN 0.344 nan 8.150 nan 0.000 0.444 168 R N -0.664 119.686 120.500 -0.249 0.000 2.073 168 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 168 R C 2.272 178.346 176.300 -0.377 0.000 1.134 168 R CA 1.455 57.370 56.100 -0.308 0.000 0.952 168 R CB -0.241 29.868 30.300 -0.319 0.000 0.850 168 R HN 0.296 nan 8.270 nan 0.000 0.433 169 K N 0.495 120.578 120.400 -0.528 0.000 2.063 169 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 169 K C 2.038 178.428 176.600 -0.350 0.000 1.048 169 K CA 1.118 57.091 56.287 -0.523 0.000 0.928 169 K CB -0.364 31.686 32.500 -0.750 0.000 0.713 169 K HN 0.073 nan 8.250 nan 0.000 0.442 170 L N 0.582 121.585 121.223 -0.367 0.000 2.046 170 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 170 L C 1.924 178.631 176.870 -0.273 0.000 1.077 170 L CA 1.736 56.334 54.840 -0.404 0.000 0.747 170 L CB -0.976 40.581 42.059 -0.837 0.000 0.896 170 L HN 0.088 nan 8.230 nan 0.000 0.432 171 A N -1.244 121.426 122.820 -0.249 0.000 2.370 171 A HA 0.425 4.744 4.320 -0.001 0.000 0.238 171 A C 1.465 178.949 177.584 -0.167 0.000 1.289 171 A CA 0.386 52.337 52.037 -0.144 0.000 0.885 171 A CB -1.015 17.906 19.000 -0.132 0.000 0.961 171 A HN 0.444 nan 8.150 nan 0.000 0.499 172 G N 0.625 109.314 108.800 -0.185 0.000 2.424 172 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.294 172 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.294 172 G C -0.061 174.723 174.900 -0.193 0.000 0.939 172 G CA 0.772 45.767 45.100 -0.174 0.000 1.143 172 G HN 0.839 nan 8.290 nan 0.000 0.507 173 N N -0.341 118.212 118.700 -0.244 0.000 2.653 173 N HA 0.421 5.160 4.740 -0.001 0.000 0.261 173 N C -1.539 173.809 175.510 -0.270 0.000 1.216 173 N CA -2.080 50.793 53.050 -0.295 0.000 0.784 173 N CB 1.495 39.702 38.487 -0.467 0.000 1.327 173 N HN -0.087 nan 8.380 nan 0.000 0.539 174 P HA -0.061 nan 4.420 nan 0.000 0.226 174 P C 0.664 177.905 177.300 -0.099 0.000 1.146 174 P CA 0.916 63.932 63.100 -0.140 0.000 0.773 174 P CB 0.455 32.101 31.700 -0.091 0.000 0.772 175 Q N -1.260 118.470 119.800 -0.116 0.000 2.425 175 Q HA 0.129 4.468 4.340 -0.001 0.000 0.204 175 Q C 0.583 176.648 176.000 0.108 0.000 0.933 175 Q CA 0.078 55.892 55.803 0.019 0.000 0.939 175 Q CB -0.638 28.173 28.738 0.122 0.000 1.044 175 Q HN 0.296 nan 8.270 nan 0.000 0.513 176 L N 1.721 122.907 121.223 -0.062 0.000 2.525 176 L HA -0.029 4.310 4.340 -0.001 0.000 0.278 176 L C 0.156 177.024 176.870 -0.004 0.000 1.218 176 L CA 0.674 55.529 54.840 0.025 0.000 0.878 176 L CB 0.361 42.355 42.059 -0.109 0.000 1.127 176 L HN 0.081 nan 8.230 nan 0.000 0.492 177 E N 3.657 123.900 120.200 0.072 0.000 2.331 177 E HA 0.349 4.698 4.350 -0.001 0.000 0.275 177 E C -1.038 175.639 176.600 0.128 0.000 0.895 177 E CA -0.550 55.850 56.400 -0.000 0.000 0.753 177 E CB 1.955 31.694 29.700 0.065 0.000 1.216 177 E HN 0.268 nan 8.360 nan 0.000 0.434 178 F N 0.946 120.952 119.950 0.093 0.000 2.418 178 F HA 0.241 4.767 4.527 -0.001 0.000 0.341 178 F C 0.877 176.758 175.800 0.135 0.000 1.120 178 F CA -0.569 57.508 58.000 0.129 0.000 1.232 178 F CB 0.873 39.945 39.000 0.121 0.000 1.175 178 F HN 0.059 nan 8.300 nan 0.000 0.569 179 V N 0.000 120.138 119.914 0.374 0.000 2.409 179 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 179 V CA 0.000 62.434 62.300 0.223 0.000 1.235 179 V CB 0.000 31.925 31.823 0.169 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556