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 3ofc_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.650 177.584 0.110 0.000 1.274 1 A CA 0.000 52.092 52.037 0.091 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 K N -3.075 117.373 120.400 0.079 0.000 11.027 2 K HA -0.222 4.098 4.320 -0.000 0.000 0.521 2 K C 1.060 177.762 176.600 0.169 0.000 0.426 2 K CA 2.204 58.557 56.287 0.111 0.000 1.905 2 K CB -1.827 30.743 32.500 0.117 0.000 0.779 2 K HN 0.920 nan 8.250 nan 0.000 1.231 3 L N 1.472 122.834 121.223 0.231 0.000 2.017 3 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 3 L C 2.439 179.350 176.870 0.068 0.000 1.073 3 L CA 2.559 57.628 54.840 0.382 0.000 0.745 3 L CB -1.563 40.874 42.059 0.630 0.000 0.894 3 L HN 0.565 nan 8.230 nan 0.000 0.432 4 H N 0.761 119.427 119.070 -0.674 0.000 2.257 4 H HA -0.205 4.351 4.556 -0.000 0.000 0.292 4 H C 1.889 177.008 175.328 -0.349 0.000 1.075 4 H CA 2.152 57.482 56.048 -1.196 0.000 1.212 4 H CB -0.166 28.959 29.762 -1.062 0.000 1.354 4 H HN 0.306 nan 8.280 nan 0.000 0.497 5 D N -0.441 119.948 120.400 -0.019 0.000 2.126 5 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 5 D C 2.192 178.538 176.300 0.077 0.000 1.001 5 D CA 1.659 55.661 54.000 0.003 0.000 0.841 5 D CB -0.936 39.868 40.800 0.007 0.000 0.949 5 D HN 0.455 nan 8.370 nan 0.000 0.446 6 Y N 0.420 120.747 120.300 0.045 0.000 2.207 6 Y HA -0.313 4.236 4.550 -0.000 0.000 0.287 6 Y C 2.274 178.210 175.900 0.059 0.000 1.156 6 Y CA 1.456 59.595 58.100 0.064 0.000 1.182 6 Y CB -0.736 37.801 38.460 0.128 0.000 0.979 6 Y HN 0.106 nan 8.280 nan 0.000 0.521 7 Y N 1.089 121.329 120.300 -0.100 0.000 2.224 7 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 7 Y C 2.057 177.864 175.900 -0.155 0.000 1.146 7 Y CA 1.850 59.853 58.100 -0.162 0.000 1.182 7 Y CB -0.114 38.387 38.460 0.068 0.000 0.983 7 Y HN -0.005 nan 8.280 nan 0.000 0.524 8 K N 0.592 120.869 120.400 -0.205 0.000 1.979 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.213 8 K C 0.162 176.607 176.600 -0.258 0.000 1.036 8 K CA 1.285 57.425 56.287 -0.245 0.000 0.954 8 K CB -1.123 31.326 32.500 -0.085 0.000 0.743 8 K HN 0.435 nan 8.250 nan 0.000 0.443 9 D N 2.842 123.139 120.400 -0.173 0.000 2.359 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.250 9 D C -0.462 175.701 176.300 -0.228 0.000 1.264 9 D CA 0.244 54.154 54.000 -0.150 0.000 0.911 9 D CB 0.358 41.115 40.800 -0.071 0.000 1.056 9 D HN 0.187 nan 8.370 nan 0.000 0.499 10 E N 0.312 120.348 120.200 -0.275 0.000 8.012 10 E HA -0.161 4.189 4.350 -0.000 0.000 0.496 10 E C 0.162 176.426 176.600 -0.561 0.000 1.016 10 E CA 0.141 56.314 56.400 -0.379 0.000 2.096 10 E CB -0.286 29.174 29.700 -0.399 0.000 0.958 10 E HN 0.305 nan 8.360 nan 0.000 0.262 11 V N -1.025 118.613 119.914 -0.461 0.000 0.597 11 V HA -0.420 3.700 4.120 -0.000 0.000 0.092 11 V C 1.639 177.567 176.094 -0.277 0.000 1.770 11 V CA 2.398 64.462 62.300 -0.395 0.000 3.378 11 V CB -2.058 29.450 31.823 -0.525 0.000 0.663 11 V HN 0.860 nan 8.190 nan 0.000 0.683 12 V N 1.562 121.205 119.914 -0.452 0.000 2.233 12 V HA -0.342 3.777 4.120 -0.000 0.000 0.247 12 V C 2.481 178.467 176.094 -0.181 0.000 1.050 12 V CA 4.062 66.163 62.300 -0.331 0.000 1.010 12 V CB -0.634 30.913 31.823 -0.460 0.000 0.637 12 V HN 0.926 nan 8.190 nan 0.000 0.444 13 K N 0.910 121.188 120.400 -0.204 0.000 2.049 13 K HA -0.304 4.016 4.320 -0.000 0.000 0.219 13 K C 2.268 178.797 176.600 -0.118 0.000 1.056 13 K CA 2.761 58.963 56.287 -0.142 0.000 0.946 13 K CB -0.985 31.426 32.500 -0.148 0.000 0.723 13 K HN 0.447 nan 8.250 nan 0.000 0.453 14 K N 0.488 120.809 120.400 -0.131 0.000 2.044 14 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 14 K C 2.208 178.770 176.600 -0.064 0.000 1.049 14 K CA 2.118 58.349 56.287 -0.093 0.000 0.927 14 K CB -0.452 31.994 32.500 -0.090 0.000 0.713 14 K HN 0.391 nan 8.250 nan 0.000 0.443 15 L N 0.158 121.366 121.223 -0.025 0.000 2.179 15 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 15 L C 2.631 179.462 176.870 -0.064 0.000 1.096 15 L CA 0.360 55.234 54.840 0.057 0.000 0.779 15 L CB -0.302 41.859 42.059 0.170 0.000 0.922 15 L HN 0.108 nan 8.230 nan 0.000 0.443 16 M N -0.079 119.463 119.600 -0.096 0.000 2.082 16 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 16 M C 2.600 178.791 176.300 -0.182 0.000 1.069 16 M CA 2.573 57.784 55.300 -0.148 0.000 1.102 16 M CB -1.213 31.348 32.600 -0.064 0.000 1.336 16 M HN 0.470 nan 8.290 nan 0.000 0.404 17 T N -2.428 112.041 114.554 -0.141 0.000 2.985 17 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 17 T C 1.627 176.201 174.700 -0.210 0.000 1.076 17 T CA 0.938 62.952 62.100 -0.144 0.000 1.135 17 T CB -0.172 68.629 68.868 -0.111 0.000 0.890 17 T HN 0.385 nan 8.240 nan 0.000 0.480 18 E N 0.067 120.106 120.200 -0.268 0.000 2.110 18 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 18 E C 0.686 176.808 176.600 -0.797 0.000 0.988 18 E CA 1.163 57.248 56.400 -0.526 0.000 0.804 18 E CB -0.085 29.262 29.700 -0.588 0.000 0.745 18 E HN 0.718 nan 8.360 nan 0.000 0.458 19 F N 0.210 119.960 119.950 -0.333 0.000 2.781 19 F HA 0.102 4.629 4.527 -0.000 0.000 0.322 19 F C -0.086 175.522 175.800 -0.319 0.000 1.108 19 F CA -0.518 57.289 58.000 -0.323 0.000 1.179 19 F CB 0.100 38.855 39.000 -0.409 0.000 1.072 19 F HN -0.144 nan 8.300 nan 0.000 0.545 20 N N 0.519 119.109 118.700 -0.184 0.000 2.726 20 N HA -0.323 4.417 4.740 -0.000 0.000 0.287 20 N C -1.019 174.510 175.510 0.031 0.000 1.052 20 N CA 0.564 53.554 53.050 -0.100 0.000 0.805 20 N CB -2.119 36.343 38.487 -0.042 0.000 0.944 20 N HN 0.218 nan 8.380 nan 0.000 0.574 21 Y N 0.581 120.929 120.300 0.080 0.000 2.379 21 Y HA 0.164 4.714 4.550 -0.000 0.000 0.337 21 Y C 1.995 177.912 175.900 0.028 0.000 1.238 21 Y CA -1.072 57.057 58.100 0.048 0.000 1.405 21 Y CB 0.211 38.693 38.460 0.038 0.000 1.310 21 Y HN 0.384 nan 8.280 nan 0.000 0.569 22 N N -0.233 118.582 118.700 0.191 0.000 2.354 22 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 22 N C -0.100 175.462 175.510 0.087 0.000 1.021 22 N CA 0.581 53.692 53.050 0.102 0.000 0.887 22 N CB 0.226 38.752 38.487 0.066 0.000 0.974 22 N HN 0.317 nan 8.380 nan 0.000 0.437 23 S N -0.201 115.561 115.700 0.104 0.000 2.571 23 S HA 0.184 4.654 4.470 -0.000 0.000 0.284 23 S C 0.958 175.618 174.600 0.099 0.000 1.128 23 S CA -0.821 57.423 58.200 0.073 0.000 0.970 23 S CB 1.673 64.895 63.200 0.036 0.000 1.039 23 S HN 0.084 nan 8.310 nan 0.000 0.485 24 V N 5.098 125.061 119.914 0.082 0.000 2.439 24 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 24 V C 1.784 177.928 176.094 0.083 0.000 1.074 24 V CA 1.822 64.174 62.300 0.087 0.000 1.076 24 V CB -0.736 31.114 31.823 0.045 0.000 0.664 24 V HN 0.885 nan 8.190 nan 0.000 0.461 25 M N -0.232 119.399 119.600 0.051 0.000 2.374 25 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 25 M C 2.222 178.516 176.300 -0.009 0.000 1.067 25 M CA 1.881 57.200 55.300 0.032 0.000 1.103 25 M CB -1.067 31.544 32.600 0.018 0.000 1.402 25 M HN 0.633 nan 8.290 nan 0.000 0.444 26 Q N -0.163 119.612 119.800 -0.042 0.000 2.389 26 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 26 Q C 0.402 176.202 176.000 -0.334 0.000 0.944 26 Q CA -0.008 55.658 55.803 -0.228 0.000 0.908 26 Q CB 0.544 29.110 28.738 -0.287 0.000 1.002 26 Q HN 0.209 nan 8.270 nan 0.000 0.493 27 V N 2.598 122.524 119.914 0.020 0.000 2.655 27 V HA 0.105 4.225 4.120 -0.000 0.000 0.300 27 V C -2.254 173.918 176.094 0.131 0.000 1.044 27 V CA -1.682 60.751 62.300 0.221 0.000 1.095 27 V CB 0.942 32.930 31.823 0.275 0.000 0.952 27 V HN 0.202 nan 8.190 nan 0.000 0.485 28 P HA 0.241 nan 4.420 nan 0.000 0.267 28 P C -1.184 176.233 177.300 0.194 0.000 1.205 28 P CA 0.124 63.280 63.100 0.094 0.000 0.765 28 P CB 0.236 31.978 31.700 0.070 0.000 0.828 29 R N 1.523 122.076 120.500 0.088 0.000 2.807 29 R HA 0.637 4.977 4.340 -0.000 0.000 0.276 29 R C -1.104 175.115 176.300 -0.136 0.000 0.979 29 R CA -1.224 54.866 56.100 -0.016 0.000 0.928 29 R CB 0.846 31.179 30.300 0.056 0.000 1.191 29 R HN 0.155 nan 8.270 nan 0.000 0.471 30 V N 2.748 122.489 119.914 -0.288 0.000 2.446 30 V HA -0.038 4.082 4.120 -0.000 0.000 0.276 30 V C 1.213 177.083 176.094 -0.374 0.000 1.030 30 V CA 0.615 62.668 62.300 -0.413 0.000 1.033 30 V CB 0.654 31.998 31.823 -0.798 0.000 0.993 30 V HN 1.048 nan 8.190 nan 0.000 0.477 31 E N 6.057 126.100 120.200 -0.262 0.000 2.140 31 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 31 E C 0.445 176.910 176.600 -0.225 0.000 0.973 31 E CA 0.655 56.942 56.400 -0.189 0.000 0.829 31 E CB 0.318 29.947 29.700 -0.119 0.000 0.781 31 E HN 0.815 nan 8.360 nan 0.000 0.466 32 K N -0.718 119.525 120.400 -0.261 0.000 2.625 32 K HA 0.379 4.699 4.320 -0.000 0.000 0.284 32 K C -1.481 174.965 176.600 -0.257 0.000 0.984 32 K CA -0.738 55.397 56.287 -0.254 0.000 0.865 32 K CB 0.843 33.244 32.500 -0.165 0.000 1.468 32 K HN -0.049 nan 8.250 nan 0.000 0.407 33 I N 2.078 122.500 120.570 -0.246 0.000 2.466 33 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 33 I C -0.907 175.102 176.117 -0.179 0.000 1.026 33 I CA -0.737 60.451 61.300 -0.187 0.000 1.078 33 I CB 2.455 40.358 38.000 -0.161 0.000 1.249 33 I HN 0.770 nan 8.210 nan 0.000 0.429 34 T N 5.516 119.990 114.554 -0.133 0.000 2.779 34 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 34 T C -0.604 174.016 174.700 -0.132 0.000 0.987 34 T CA -0.757 61.260 62.100 -0.138 0.000 0.966 34 T CB 1.226 70.033 68.868 -0.100 0.000 0.933 34 T HN 0.276 nan 8.240 nan 0.000 0.442 35 L N 1.060 122.174 121.223 -0.182 0.000 2.341 35 L HA 0.859 5.199 4.340 -0.000 0.000 0.278 35 L C -0.513 176.279 176.870 -0.130 0.000 1.005 35 L CA -1.219 53.528 54.840 -0.154 0.000 0.818 35 L CB 0.974 42.898 42.059 -0.224 0.000 1.259 35 L HN 0.753 nan 8.230 nan 0.000 0.418 36 N N 2.740 121.386 118.700 -0.090 0.000 2.265 36 N HA 0.715 5.455 4.740 -0.000 0.000 0.300 36 N C -0.081 175.388 175.510 -0.068 0.000 1.148 36 N CA -0.794 52.206 53.050 -0.082 0.000 0.772 36 N CB 1.858 40.301 38.487 -0.073 0.000 1.434 36 N HN 0.706 nan 8.380 nan 0.000 0.481 37 M N 0.675 120.233 119.600 -0.071 0.000 2.962 37 M HA 0.339 4.819 4.480 -0.000 0.000 0.242 37 M C 0.430 176.691 176.300 -0.065 0.000 1.396 37 M CA 0.613 55.876 55.300 -0.061 0.000 1.287 37 M CB -0.472 32.090 32.600 -0.063 0.000 1.168 37 M HN 0.804 nan 8.290 nan 0.000 0.557 38 G N 1.942 110.696 108.800 -0.076 0.000 2.540 38 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 38 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 38 G C 0.349 175.198 174.900 -0.085 0.000 0.993 38 G CA 0.252 45.300 45.100 -0.087 0.000 1.327 38 G HN 0.314 nan 8.290 nan 0.000 0.485 39 V N 2.693 122.554 119.914 -0.088 0.000 2.282 39 V HA 0.116 4.236 4.120 -0.000 0.000 0.249 39 V C 2.840 178.885 176.094 -0.081 0.000 1.057 39 V CA 3.984 66.235 62.300 -0.081 0.000 1.032 39 V CB -0.687 31.082 31.823 -0.090 0.000 0.645 39 V HN 2.735 nan 8.190 nan 0.000 0.447 40 G N -0.722 108.017 108.800 -0.102 0.000 2.451 40 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 40 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 40 G C 0.730 175.592 174.900 -0.063 0.000 1.033 40 G CA 0.717 45.761 45.100 -0.093 0.000 0.633 40 G HN 0.589 nan 8.290 nan 0.000 0.537 41 E N 0.085 120.250 120.200 -0.058 0.000 2.548 41 E HA 0.513 4.862 4.350 -0.000 0.000 0.206 41 E C 1.987 178.559 176.600 -0.047 0.000 1.005 41 E CA 0.602 56.983 56.400 -0.033 0.000 0.951 41 E CB 0.469 30.157 29.700 -0.019 0.000 1.035 41 E HN 0.706 nan 8.360 nan 0.000 0.470 42 A N 1.284 124.045 122.820 -0.099 0.000 2.208 42 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 42 A C 2.097 179.596 177.584 -0.142 0.000 1.161 42 A CA 0.071 52.033 52.037 -0.124 0.000 0.782 42 A CB -0.756 18.138 19.000 -0.176 0.000 0.816 42 A HN 0.351 nan 8.150 nan 0.000 0.477 43 I N -3.858 116.644 120.570 -0.113 0.000 2.567 43 I HA -0.070 4.100 4.170 -0.000 0.000 0.257 43 I C 1.831 178.049 176.117 0.168 0.000 1.184 43 I CA 1.461 62.826 61.300 0.109 0.000 1.451 43 I CB -0.272 37.865 38.000 0.229 0.000 1.089 43 I HN 0.191 nan 8.210 nan 0.000 0.441 44 A N 0.515 123.377 122.820 0.071 0.000 1.995 44 A HA 0.171 4.491 4.320 -0.000 0.000 0.200 44 A C 0.368 177.973 177.584 0.035 0.000 1.566 44 A CA 0.085 52.158 52.037 0.060 0.000 0.895 44 A CB -0.066 18.960 19.000 0.044 0.000 1.046 44 A HN 0.321 nan 8.150 nan 0.000 0.523 45 D N 1.407 121.814 120.400 0.010 0.000 2.524 45 D HA 0.176 4.816 4.640 -0.000 0.000 0.222 45 D C 1.173 177.463 176.300 -0.017 0.000 1.142 45 D CA -0.194 53.805 54.000 -0.002 0.000 0.973 45 D CB 0.992 41.786 40.800 -0.010 0.000 1.025 45 D HN 0.369 nan 8.370 nan 0.000 0.519 46 K N 1.727 122.125 120.400 -0.004 0.000 2.360 46 K HA -0.229 4.091 4.320 -0.000 0.000 0.201 46 K C 1.263 177.849 176.600 -0.023 0.000 1.046 46 K CA 1.108 57.386 56.287 -0.015 0.000 0.940 46 K CB 0.150 32.660 32.500 0.016 0.000 0.748 46 K HN 0.229 nan 8.250 nan 0.000 0.465 47 K N 0.332 120.722 120.400 -0.017 0.000 2.262 47 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 47 K C 2.089 178.673 176.600 -0.027 0.000 1.049 47 K CA 0.092 56.367 56.287 -0.019 0.000 0.979 47 K CB 0.027 32.519 32.500 -0.013 0.000 0.773 47 K HN 0.075 nan 8.250 nan 0.000 0.474 48 L N 1.479 122.683 121.223 -0.030 0.000 2.017 48 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 48 L C 2.038 178.882 176.870 -0.044 0.000 1.073 48 L CA 1.291 56.110 54.840 -0.034 0.000 0.745 48 L CB -0.614 41.425 42.059 -0.034 0.000 0.894 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 L N -0.160 121.030 121.223 -0.056 0.000 1.997 49 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 49 L C 2.004 178.842 176.870 -0.053 0.000 1.074 49 L CA 2.104 56.905 54.840 -0.065 0.000 0.763 49 L CB -1.176 40.832 42.059 -0.084 0.000 0.890 49 L HN 0.343 nan 8.230 nan 0.000 0.434 50 D N -0.458 119.915 120.400 -0.045 0.000 2.280 50 D HA -0.181 4.458 4.640 -0.000 0.000 0.206 50 D C 1.807 178.085 176.300 -0.036 0.000 0.988 50 D CA 1.047 55.024 54.000 -0.038 0.000 0.886 50 D CB -0.243 40.540 40.800 -0.030 0.000 0.914 50 D HN 0.492 nan 8.370 nan 0.000 0.473 51 N N -0.481 118.197 118.700 -0.036 0.000 2.409 51 N HA 0.076 4.816 4.740 -0.000 0.000 0.174 51 N C 1.606 177.094 175.510 -0.038 0.000 1.037 51 N CA 0.644 53.674 53.050 -0.034 0.000 0.898 51 N CB 0.167 38.636 38.487 -0.031 0.000 1.010 51 N HN 0.099 nan 8.380 nan 0.000 0.445 52 A N 1.129 123.923 122.820 -0.043 0.000 1.968 52 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 52 A C 2.275 179.825 177.584 -0.057 0.000 1.169 52 A CA 1.478 53.486 52.037 -0.048 0.000 0.638 52 A CB -0.420 18.548 19.000 -0.053 0.000 0.812 52 A HN 0.273 nan 8.150 nan 0.000 0.446 53 A N 0.254 123.040 122.820 -0.056 0.000 1.821 53 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 53 A C 2.487 180.037 177.584 -0.056 0.000 1.216 53 A CA 2.045 54.047 52.037 -0.058 0.000 0.615 53 A CB -1.449 17.520 19.000 -0.051 0.000 0.862 53 A HN 1.235 nan 8.150 nan 0.000 0.450 54 A N -0.660 122.133 122.820 -0.045 0.000 2.148 54 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 54 A C 1.626 179.184 177.584 -0.043 0.000 1.161 54 A CA 2.291 54.304 52.037 -0.040 0.000 0.662 54 A CB -0.772 18.209 19.000 -0.031 0.000 0.799 54 A HN 0.564 nan 8.150 nan 0.000 0.466 55 D N -0.179 120.191 120.400 -0.050 0.000 2.084 55 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 55 D C 1.948 178.192 176.300 -0.093 0.000 0.981 55 D CA 0.906 54.872 54.000 -0.058 0.000 0.841 55 D CB -0.394 40.376 40.800 -0.049 0.000 0.997 55 D HN 0.382 nan 8.370 nan 0.000 0.454 56 L N 0.738 121.897 121.223 -0.107 0.000 2.129 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 56 L C 2.412 179.208 176.870 -0.123 0.000 1.087 56 L CA 1.043 55.798 54.840 -0.142 0.000 0.757 56 L CB -0.444 41.536 42.059 -0.133 0.000 0.896 56 L HN 0.007 nan 8.230 nan 0.000 0.434 57 A N -0.006 122.761 122.820 -0.087 0.000 1.917 57 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 57 A C 2.416 179.965 177.584 -0.059 0.000 1.182 57 A CA 2.204 54.201 52.037 -0.066 0.000 0.633 57 A CB -0.559 18.412 19.000 -0.048 0.000 0.819 57 A HN 0.466 nan 8.150 nan 0.000 0.448 58 A N -1.057 121.727 122.820 -0.060 0.000 2.044 58 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 58 A C 1.979 179.534 177.584 -0.049 0.000 1.169 58 A CA 0.872 52.886 52.037 -0.039 0.000 0.724 58 A CB -0.356 18.630 19.000 -0.023 0.000 0.840 58 A HN 0.445 nan 8.150 nan 0.000 0.463 59 I N 0.581 121.078 120.570 -0.122 0.000 2.353 59 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 59 I C 1.044 177.135 176.117 -0.043 0.000 1.119 59 I CA 1.011 62.195 61.300 -0.193 0.000 1.417 59 I CB -0.021 37.691 38.000 -0.480 0.000 1.078 59 I HN 0.344 nan 8.210 nan 0.000 0.421 60 S N 0.238 115.873 115.700 -0.108 0.000 2.482 60 S HA 0.537 5.007 4.470 -0.000 0.000 0.303 60 S C 1.070 175.639 174.600 -0.051 0.000 1.091 60 S CA -0.290 57.846 58.200 -0.107 0.000 1.057 60 S CB 1.605 64.649 63.200 -0.260 0.000 1.031 60 S HN 0.346 nan 8.310 nan 0.000 0.485 61 G N 2.281 111.079 108.800 -0.004 0.000 2.900 61 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.255 61 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.255 61 G C 0.568 175.458 174.900 -0.017 0.000 1.105 61 G CA 1.499 46.602 45.100 0.005 0.000 0.735 61 G HN 0.752 nan 8.290 nan 0.000 0.652 62 Q N -1.616 118.161 119.800 -0.039 0.000 3.252 62 Q HA 0.335 4.675 4.340 -0.000 0.000 0.324 62 Q C -0.443 175.525 176.000 -0.054 0.000 0.963 62 Q CA -0.870 54.910 55.803 -0.038 0.000 0.820 62 Q CB 0.924 29.646 28.738 -0.028 0.000 1.497 62 Q HN 0.304 nan 8.270 nan 0.000 0.484 63 K N 2.500 122.873 120.400 -0.045 0.000 2.419 63 K HA 0.157 4.477 4.320 -0.000 0.000 0.282 63 K C -2.203 174.362 176.600 -0.059 0.000 1.056 63 K CA -0.973 55.286 56.287 -0.047 0.000 1.035 63 K CB 0.075 32.553 32.500 -0.036 0.000 0.921 63 K HN 0.117 nan 8.250 nan 0.000 0.472 64 P HA -0.013 nan 4.420 nan 0.000 0.268 64 P C -0.952 176.311 177.300 -0.062 0.000 1.205 64 P CA -0.308 62.747 63.100 -0.075 0.000 0.771 64 P CB 0.513 32.166 31.700 -0.078 0.000 0.858 65 L N 4.403 125.588 121.223 -0.064 0.000 2.280 65 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 65 L C -0.081 176.755 176.870 -0.056 0.000 1.023 65 L CA -0.816 53.991 54.840 -0.054 0.000 0.819 65 L CB 0.153 42.181 42.059 -0.052 0.000 1.212 65 L HN 0.288 nan 8.230 nan 0.000 0.420 66 I N 2.350 122.889 120.570 -0.051 0.000 2.634 66 I HA 0.428 4.598 4.170 -0.000 0.000 0.284 66 I C 0.032 176.118 176.117 -0.052 0.000 1.124 66 I CA -0.003 61.263 61.300 -0.056 0.000 1.417 66 I CB 1.117 39.084 38.000 -0.054 0.000 1.396 66 I HN 0.799 nan 8.210 nan 0.000 0.571 67 T N 2.518 117.036 114.554 -0.059 0.000 2.842 67 T HA 0.498 4.848 4.350 -0.000 0.000 0.308 67 T C -0.152 174.518 174.700 -0.051 0.000 1.041 67 T CA -1.063 61.007 62.100 -0.051 0.000 0.964 67 T CB 0.987 69.822 68.868 -0.054 0.000 0.972 67 T HN 0.627 nan 8.240 nan 0.000 0.460 68 K N 2.188 122.570 120.400 -0.030 0.000 2.344 68 K HA 0.527 4.847 4.320 -0.000 0.000 0.260 68 K C 0.633 177.230 176.600 -0.006 0.000 0.988 68 K CA -0.139 56.142 56.287 -0.010 0.000 0.909 68 K CB 0.074 32.585 32.500 0.019 0.000 0.968 68 K HN 0.883 nan 8.250 nan 0.000 0.505 69 A N 1.655 124.490 122.820 0.025 0.000 2.451 69 A HA 0.085 4.405 4.320 -0.000 0.000 0.266 69 A C 1.341 178.945 177.584 0.033 0.000 1.119 69 A CA -0.083 51.972 52.037 0.031 0.000 0.786 69 A CB -0.096 18.951 19.000 0.078 0.000 1.061 69 A HN 0.823 nan 8.150 nan 0.000 0.503 70 R N 0.874 121.384 120.500 0.016 0.000 2.133 70 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 70 R C 0.179 176.494 176.300 0.025 0.000 1.151 70 R CA 2.133 58.242 56.100 0.015 0.000 0.971 70 R CB -0.030 30.274 30.300 0.007 0.000 0.866 70 R HN 0.515 nan 8.270 nan 0.000 0.447 71 K N -0.708 119.713 120.400 0.036 0.000 2.557 71 K HA 0.170 4.490 4.320 -0.000 0.000 0.261 71 K C -1.795 174.838 176.600 0.055 0.000 0.932 71 K CA -0.482 55.829 56.287 0.039 0.000 0.829 71 K CB 2.101 34.620 32.500 0.033 0.000 1.358 71 K HN 0.001 nan 8.250 nan 0.000 0.430 72 S N 2.326 118.056 115.700 0.049 0.000 2.533 72 S HA 0.526 4.996 4.470 -0.000 0.000 0.282 72 S C -0.418 174.217 174.600 0.058 0.000 1.304 72 S CA -0.041 58.193 58.200 0.056 0.000 1.063 72 S CB -0.364 62.855 63.200 0.032 0.000 0.881 72 S HN 0.562 nan 8.310 nan 0.000 0.493 73 V N 2.237 122.200 119.914 0.082 0.000 2.971 73 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 73 V C 0.583 176.716 176.094 0.065 0.000 1.130 73 V CA -0.419 61.925 62.300 0.073 0.000 0.964 73 V CB 1.045 32.928 31.823 0.101 0.000 1.029 73 V HN 0.842 nan 8.190 nan 0.000 0.427 74 A N 2.207 125.035 122.820 0.013 0.000 2.072 74 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 74 A C 2.039 179.583 177.584 -0.066 0.000 1.156 74 A CA 1.389 53.419 52.037 -0.012 0.000 0.701 74 A CB -0.860 18.125 19.000 -0.025 0.000 0.816 74 A HN 1.646 nan 8.150 nan 0.000 0.458 75 G N -0.310 108.397 108.800 -0.155 0.000 2.513 75 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 75 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 75 G C 1.075 175.694 174.900 -0.469 0.000 1.160 75 G CA 1.388 46.240 45.100 -0.414 0.000 0.767 75 G HN 0.529 nan 8.290 nan 0.000 0.571 76 F N -0.120 119.842 119.950 0.020 0.000 2.678 76 F HA 0.365 4.892 4.527 -0.000 0.000 0.305 76 F C 0.963 176.786 175.800 0.038 0.000 1.090 76 F CA -0.133 57.881 58.000 0.025 0.000 1.272 76 F CB 0.520 39.534 39.000 0.023 0.000 1.060 76 F HN -0.030 nan 8.300 nan 0.000 0.576 77 K N 1.114 121.605 120.400 0.153 0.000 3.263 77 K HA -0.178 4.142 4.320 -0.000 0.000 0.277 77 K C -0.566 176.133 176.600 0.165 0.000 1.207 77 K CA 0.532 56.892 56.287 0.121 0.000 0.818 77 K CB -2.421 30.145 32.500 0.111 0.000 1.313 77 K HN 0.471 nan 8.250 nan 0.000 0.512 78 I N -2.032 118.648 120.570 0.184 0.000 2.382 78 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 78 I C 0.366 176.571 176.117 0.145 0.000 1.002 78 I CA -1.044 60.398 61.300 0.237 0.000 1.135 78 I CB 1.595 39.736 38.000 0.235 0.000 1.288 78 I HN 0.034 nan 8.210 nan 0.000 0.448 79 R N 3.673 124.214 120.500 0.068 0.000 2.615 79 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 79 R C 0.010 176.351 176.300 0.068 0.000 1.081 79 R CA -0.468 55.623 56.100 -0.016 0.000 1.154 79 R CB 0.846 31.035 30.300 -0.185 0.000 1.063 79 R HN 0.716 nan 8.270 nan 0.000 0.519 80 Q N 1.023 120.847 119.800 0.039 0.000 2.314 80 Q HA 0.119 4.459 4.340 -0.000 0.000 0.258 80 Q C 0.058 176.096 176.000 0.063 0.000 0.954 80 Q CA 1.093 56.929 55.803 0.055 0.000 0.890 80 Q CB 1.171 29.928 28.738 0.032 0.000 1.210 80 Q HN 0.935 nan 8.270 nan 0.000 0.410 81 G N 3.906 112.755 108.800 0.081 0.000 2.137 81 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 81 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 81 G C -0.442 174.555 174.900 0.161 0.000 1.002 81 G CA 0.217 45.367 45.100 0.083 0.000 0.702 81 G HN 0.694 nan 8.290 nan 0.000 0.515 82 Y N 1.910 122.209 120.300 -0.002 0.000 2.404 82 Y HA 0.450 5.000 4.550 -0.000 0.000 0.344 82 Y C -1.705 174.190 175.900 -0.008 0.000 0.970 82 Y CA -2.745 55.354 58.100 -0.002 0.000 1.180 82 Y CB 1.599 40.062 38.460 0.004 0.000 1.138 82 Y HN 0.071 nan 8.280 nan 0.000 0.510 83 P HA -0.114 nan 4.420 nan 0.000 0.252 83 P C -0.341 176.765 177.300 -0.324 0.000 1.183 83 P CA 0.616 63.612 63.100 -0.172 0.000 0.973 83 P CB 0.371 31.992 31.700 -0.132 0.000 0.990 84 I N 2.961 123.401 120.570 -0.217 0.000 2.998 84 I HA 0.547 4.717 4.170 -0.000 0.000 0.338 84 I C 0.120 176.152 176.117 -0.143 0.000 1.413 84 I CA -0.379 60.792 61.300 -0.215 0.000 0.880 84 I CB 0.227 38.117 38.000 -0.183 0.000 2.051 84 I HN 0.522 nan 8.210 nan 0.000 0.561 85 G N 1.801 110.525 108.800 -0.126 0.000 2.316 85 G HA2 0.315 4.275 3.960 -0.000 0.000 0.468 85 G HA3 0.315 4.275 3.960 -0.000 0.000 0.468 85 G C -1.023 173.825 174.900 -0.086 0.000 1.523 85 G CA -0.462 44.578 45.100 -0.100 0.000 0.972 85 G HN 0.711 nan 8.290 nan 0.000 0.667 86 C N 0.454 119.705 119.300 -0.081 0.000 2.712 86 C HA 1.031 5.491 4.460 -0.000 0.000 0.308 86 C C -0.157 174.785 174.990 -0.081 0.000 1.201 86 C CA -0.773 58.200 59.018 -0.076 0.000 1.554 86 C CB 1.276 28.972 27.740 -0.074 0.000 2.117 86 C HN 1.397 nan 8.230 nan 0.000 0.480 87 K N 0.912 121.263 120.400 -0.082 0.000 2.263 87 K HA 0.944 5.264 4.320 -0.000 0.000 0.249 87 K C -1.902 174.635 176.600 -0.105 0.000 1.076 87 K CA -0.751 55.480 56.287 -0.093 0.000 0.884 87 K CB 2.107 34.556 32.500 -0.085 0.000 1.394 87 K HN 0.663 nan 8.250 nan 0.000 0.476 88 V N 1.156 120.995 119.914 -0.124 0.000 2.739 88 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 88 V C -1.476 174.524 176.094 -0.157 0.000 1.199 88 V CA -0.631 61.584 62.300 -0.140 0.000 0.931 88 V CB 2.232 33.952 31.823 -0.171 0.000 1.052 88 V HN 0.945 nan 8.190 nan 0.000 0.441 89 T N 6.674 121.150 114.554 -0.130 0.000 2.771 89 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 89 T C -0.551 174.063 174.700 -0.144 0.000 0.954 89 T CA -0.359 61.662 62.100 -0.131 0.000 1.045 89 T CB 1.001 69.810 68.868 -0.099 0.000 0.917 89 T HN 0.188 nan 8.240 nan 0.000 0.484 90 L N 4.123 125.240 121.223 -0.177 0.000 2.317 90 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 90 L C 0.539 177.306 176.870 -0.171 0.000 1.024 90 L CA -0.160 54.574 54.840 -0.177 0.000 0.810 90 L CB 1.312 43.228 42.059 -0.239 0.000 1.240 90 L HN 0.637 nan 8.230 nan 0.000 0.427 91 R N 0.553 120.977 120.500 -0.127 0.000 3.145 91 R HA 0.696 5.036 4.340 -0.000 0.000 0.253 91 R C 0.326 176.597 176.300 -0.050 0.000 1.289 91 R CA -0.607 55.420 56.100 -0.122 0.000 1.030 91 R CB 0.100 30.355 30.300 -0.074 0.000 1.387 91 R HN 0.676 nan 8.270 nan 0.000 0.466 92 G N 1.144 109.959 108.800 0.025 0.000 2.660 92 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.338 92 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.338 92 G C 0.841 175.918 174.900 0.295 0.000 1.336 92 G CA 1.342 46.542 45.100 0.167 0.000 0.990 92 G HN 0.685 nan 8.290 nan 0.000 0.537 93 E N 0.196 120.561 120.200 0.275 0.000 2.047 93 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 93 E C 2.808 179.568 176.600 0.266 0.000 0.987 93 E CA 1.649 58.241 56.400 0.319 0.000 0.799 93 E CB -0.181 29.646 29.700 0.212 0.000 0.752 93 E HN 0.541 nan 8.360 nan 0.000 0.449 94 R N -0.018 120.577 120.500 0.159 0.000 2.117 94 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 94 R C 2.554 178.935 176.300 0.136 0.000 1.143 94 R CA 1.730 57.906 56.100 0.126 0.000 0.968 94 R CB -0.517 29.816 30.300 0.056 0.000 0.863 94 R HN 0.368 nan 8.270 nan 0.000 0.444 95 M N -0.253 119.374 119.600 0.045 0.000 2.132 95 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 95 M C 1.322 177.624 176.300 0.005 0.000 1.065 95 M CA 1.767 57.021 55.300 -0.077 0.000 1.122 95 M CB -0.094 32.303 32.600 -0.338 0.000 1.365 95 M HN 0.161 nan 8.290 nan 0.000 0.411 96 W N 1.133 122.518 121.300 0.142 0.000 2.409 96 W HA -0.081 4.579 4.660 -0.000 0.000 0.299 96 W C 2.214 178.875 176.519 0.236 0.000 1.203 96 W CA 1.066 58.533 57.345 0.203 0.000 1.298 96 W CB -0.281 29.289 29.460 0.184 0.000 1.127 96 W HN 0.279 nan 8.180 nan 0.000 0.528 97 E N -0.291 120.158 120.200 0.415 0.000 2.077 97 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 97 E C 1.865 178.614 176.600 0.248 0.000 0.989 97 E CA 1.554 58.124 56.400 0.283 0.000 0.800 97 E CB -0.581 29.253 29.700 0.224 0.000 0.746 97 E HN 0.342 nan 8.360 nan 0.000 0.452 98 F N 0.493 120.528 119.950 0.141 0.000 2.206 98 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 98 F C 1.973 177.874 175.800 0.168 0.000 1.090 98 F CA 0.655 58.726 58.000 0.119 0.000 1.323 98 F CB -0.073 38.967 39.000 0.067 0.000 1.028 98 F HN -0.074 nan 8.300 nan 0.000 0.492 99 F N 1.771 121.811 119.950 0.150 0.000 2.095 99 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 99 F C 2.436 178.188 175.800 -0.080 0.000 1.104 99 F CA 2.184 60.190 58.000 0.009 0.000 1.232 99 F CB -1.011 37.979 39.000 -0.018 0.000 0.987 99 F HN 0.217 nan 8.300 nan 0.000 0.475 100 E N 0.491 120.691 120.200 0.001 0.000 2.000 100 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 100 E C 2.365 178.836 176.600 -0.215 0.000 1.011 100 E CA 1.901 58.233 56.400 -0.115 0.000 0.836 100 E CB -0.343 29.382 29.700 0.042 0.000 0.778 100 E HN 0.498 nan 8.360 nan 0.000 0.462 101 R N 0.920 121.327 120.500 -0.155 0.000 2.226 101 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 101 R C 2.476 178.578 176.300 -0.330 0.000 1.161 101 R CA 1.199 57.185 56.100 -0.190 0.000 0.997 101 R CB -0.730 29.510 30.300 -0.099 0.000 0.870 101 R HN 0.286 nan 8.270 nan 0.000 0.465 102 L N 2.244 123.174 121.223 -0.488 0.000 2.005 102 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 102 L C 2.231 178.801 176.870 -0.500 0.000 1.072 102 L CA 1.946 56.441 54.840 -0.575 0.000 0.744 102 L CB -0.359 41.315 42.059 -0.642 0.000 0.895 102 L HN 0.397 nan 8.230 nan 0.000 0.433 103 I N -4.692 115.568 120.570 -0.516 0.000 3.427 103 I HA -0.030 4.140 4.170 -0.000 0.000 0.288 103 I C 2.010 177.909 176.117 -0.363 0.000 1.249 103 I CA 0.476 61.475 61.300 -0.503 0.000 1.421 103 I CB -0.814 36.848 38.000 -0.565 0.000 1.086 103 I HN 0.052 nan 8.210 nan 0.000 0.448 104 T N 2.876 117.244 114.554 -0.309 0.000 2.814 104 T HA 0.119 4.469 4.350 -0.000 0.000 0.254 104 T C 1.936 176.507 174.700 -0.214 0.000 1.037 104 T CA 2.003 63.972 62.100 -0.217 0.000 1.143 104 T CB 0.047 68.817 68.868 -0.163 0.000 0.866 104 T HN 0.597 nan 8.240 nan 0.000 0.431 105 I N -2.190 118.235 120.570 -0.241 0.000 4.530 105 I HA 0.549 4.719 4.170 -0.000 0.000 0.318 105 I C 2.290 178.223 176.117 -0.306 0.000 1.257 105 I CA 0.062 61.226 61.300 -0.226 0.000 1.301 105 I CB -0.282 37.626 38.000 -0.155 0.000 1.297 105 I HN 0.088 nan 8.210 nan 0.000 0.451 106 A N 1.827 124.413 122.820 -0.390 0.000 1.843 106 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 106 A C 2.281 179.485 177.584 -0.633 0.000 1.202 106 A CA 1.669 53.368 52.037 -0.563 0.000 0.607 106 A CB -1.016 17.491 19.000 -0.823 0.000 0.847 106 A HN 0.190 nan 8.150 nan 0.000 0.445 107 V N 1.000 120.525 119.914 -0.648 0.000 2.546 107 V HA -0.172 3.948 4.120 -0.000 0.000 0.254 107 V C -0.448 174.957 176.094 -1.149 0.000 1.076 107 V CA 2.537 64.365 62.300 -0.786 0.000 1.087 107 V CB -1.175 30.236 31.823 -0.686 0.000 0.674 107 V HN 0.386 nan 8.190 nan 0.000 0.470 108 P HA -0.149 nan 4.420 nan 0.000 0.214 108 P C 1.604 178.593 177.300 -0.518 0.000 1.163 108 P CA 1.306 64.023 63.100 -0.639 0.000 0.883 108 P CB -0.130 31.371 31.700 -0.332 0.000 0.788 109 R N -0.831 119.423 120.500 -0.410 0.000 2.355 109 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 109 R C 0.624 176.766 176.300 -0.263 0.000 1.107 109 R CA 0.222 56.149 56.100 -0.288 0.000 1.021 109 R CB -1.267 28.874 30.300 -0.265 0.000 0.852 109 R HN 0.246 nan 8.270 nan 0.000 0.475 110 I N 1.816 122.167 120.570 -0.365 0.000 2.742 110 I HA -0.190 3.980 4.170 -0.000 0.000 0.287 110 I C 1.007 177.099 176.117 -0.042 0.000 1.186 110 I CA 0.107 61.278 61.300 -0.216 0.000 1.417 110 I CB 0.246 38.100 38.000 -0.244 0.000 1.377 110 I HN 0.304 nan 8.210 nan 0.000 0.556 111 R N 4.710 125.196 120.500 -0.025 0.000 3.391 111 R HA -0.312 4.028 4.340 -0.000 0.000 0.621 111 R C 1.473 177.791 176.300 0.029 0.000 0.241 111 R CA 2.294 58.400 56.100 0.011 0.000 1.909 111 R CB -1.244 29.078 30.300 0.038 0.000 0.804 111 R HN 0.897 nan 8.270 nan 0.000 0.642 112 D N 0.174 120.608 120.400 0.056 0.000 2.183 112 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 112 D C 0.761 177.150 176.300 0.148 0.000 0.962 112 D CA 0.409 54.446 54.000 0.061 0.000 0.849 112 D CB -0.156 40.663 40.800 0.032 0.000 0.978 112 D HN 0.390 nan 8.370 nan 0.000 0.488 113 F N 1.124 121.043 119.950 -0.050 0.000 2.115 113 F HA -0.197 4.330 4.527 -0.000 0.000 0.478 113 F C -0.494 175.282 175.800 -0.040 0.000 1.242 113 F CA -0.132 57.833 58.000 -0.057 0.000 1.540 113 F CB -0.193 38.757 39.000 -0.083 0.000 2.457 113 F HN 0.137 nan 8.300 nan 0.000 0.726 114 R N 3.591 123.746 120.500 -0.577 0.000 2.582 114 R HA 0.624 4.964 4.340 -0.000 0.000 0.453 114 R C 0.339 176.271 176.300 -0.613 0.000 0.969 114 R CA -0.442 55.367 56.100 -0.486 0.000 1.113 114 R CB 0.501 30.679 30.300 -0.204 0.000 1.507 114 R HN 1.949 nan 8.270 nan 0.000 0.587 115 G N 0.886 108.928 108.800 -1.263 0.000 2.721 115 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.686 115 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.686 115 G C -0.813 173.954 174.900 -0.221 0.000 1.236 115 G CA -0.975 43.690 45.100 -0.726 0.000 0.786 115 G HN 0.075 nan 8.290 nan 0.000 0.616 116 L N 0.715 121.939 121.223 0.002 0.000 2.476 116 L HA 0.554 4.894 4.340 -0.000 0.000 0.264 116 L C 1.534 178.561 176.870 0.261 0.000 1.224 116 L CA 0.328 55.263 54.840 0.160 0.000 0.821 116 L CB 1.207 43.383 42.059 0.194 0.000 1.101 116 L HN 0.895 nan 8.230 nan 0.000 0.488 117 S N 0.218 116.100 115.700 0.303 0.000 2.562 117 S HA 0.499 4.969 4.470 -0.000 0.000 0.275 117 S C 0.461 175.368 174.600 0.511 0.000 1.281 117 S CA -0.200 58.189 58.200 0.316 0.000 1.045 117 S CB 1.198 64.503 63.200 0.175 0.000 0.962 117 S HN 0.669 nan 8.310 nan 0.000 0.503 118 A N 4.117 127.195 122.820 0.430 0.000 2.577 118 A HA 0.382 4.702 4.320 -0.000 0.000 0.280 118 A C 1.067 178.784 177.584 0.222 0.000 1.331 118 A CA -0.269 51.954 52.037 0.311 0.000 0.935 118 A CB -0.152 18.814 19.000 -0.056 0.000 1.082 118 A HN 0.861 nan 8.150 nan 0.000 0.525 119 K N -0.301 120.211 120.400 0.188 0.000 2.380 119 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 119 K C 0.220 176.885 176.600 0.108 0.000 1.070 119 K CA 0.145 56.533 56.287 0.168 0.000 1.040 119 K CB 0.695 33.267 32.500 0.120 0.000 0.903 119 K HN 0.266 nan 8.250 nan 0.000 0.549 120 S N 2.096 117.799 115.700 0.005 0.000 3.944 120 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 120 S C -0.838 173.597 174.600 -0.275 0.000 1.220 120 S CA 0.322 58.418 58.200 -0.173 0.000 0.950 120 S CB -0.587 62.357 63.200 -0.426 0.000 1.615 120 S HN 0.058 nan 8.310 nan 0.000 0.466 121 F N 1.633 121.661 119.950 0.130 0.000 2.581 121 F HA 0.265 4.792 4.527 -0.000 0.000 0.311 121 F C 0.816 176.653 175.800 0.063 0.000 1.113 121 F CA -2.009 56.071 58.000 0.132 0.000 0.935 121 F CB 1.512 40.595 39.000 0.138 0.000 1.232 121 F HN 0.244 nan 8.300 nan 0.000 0.445 122 D N 0.389 120.951 120.400 0.271 0.000 2.350 122 D HA 0.059 4.699 4.640 -0.000 0.000 0.216 122 D C 1.529 177.894 176.300 0.110 0.000 0.968 122 D CA 1.132 55.215 54.000 0.138 0.000 0.894 122 D CB 0.000 40.855 40.800 0.092 0.000 0.909 122 D HN 0.864 nan 8.370 nan 0.000 0.520 123 G N 0.426 109.302 108.800 0.126 0.000 2.134 123 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 123 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 123 G C 0.562 175.464 174.900 0.004 0.000 0.993 123 G CA -0.041 45.092 45.100 0.055 0.000 0.669 123 G HN 0.445 nan 8.290 nan 0.000 0.519 124 R N -0.786 119.713 120.500 -0.002 0.000 2.521 124 R HA 0.427 4.767 4.340 -0.000 0.000 0.436 124 R C 1.219 177.483 176.300 -0.060 0.000 0.917 124 R CA 0.261 56.339 56.100 -0.036 0.000 1.080 124 R CB 0.531 30.822 30.300 -0.015 0.000 1.530 124 R HN 1.400 nan 8.270 nan 0.000 0.596 125 G N 1.406 110.130 108.800 -0.128 0.000 2.225 125 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 125 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 125 G C -0.590 174.309 174.900 -0.001 0.000 1.060 125 G CA -0.125 44.854 45.100 -0.202 0.000 0.833 125 G HN 0.357 nan 8.290 nan 0.000 0.498 126 N N -1.274 117.550 118.700 0.207 0.000 2.225 126 N HA 0.487 5.227 4.740 -0.000 0.000 0.298 126 N C 0.124 175.971 175.510 0.563 0.000 1.076 126 N CA -0.663 52.570 53.050 0.305 0.000 0.792 126 N CB 1.980 40.552 38.487 0.142 0.000 1.498 126 N HN 0.040 nan 8.380 nan 0.000 0.474 127 Y N 2.059 122.502 120.300 0.238 0.000 2.475 127 Y HA 0.189 4.739 4.550 -0.000 0.000 0.247 127 Y C 0.189 176.077 175.900 -0.020 0.000 1.023 127 Y CA 0.532 58.648 58.100 0.027 0.000 1.058 127 Y CB -0.188 38.261 38.460 -0.020 0.000 1.033 127 Y HN 0.644 nan 8.280 nan 0.000 0.472 128 S N -0.165 115.402 115.700 -0.222 0.000 2.862 128 S HA -0.009 4.461 4.470 -0.000 0.000 0.856 128 S C -0.815 173.420 174.600 -0.609 0.000 0.886 128 S CA 0.430 58.449 58.200 -0.302 0.000 1.464 128 S CB -1.835 61.258 63.200 -0.177 0.000 1.050 128 S HN 0.663 nan 8.310 nan 0.000 0.253 129 M N 0.824 120.229 119.600 -0.324 0.000 2.578 129 M HA 0.869 5.349 4.480 -0.000 0.000 0.276 129 M C -0.184 176.081 176.300 -0.058 0.000 1.245 129 M CA -0.736 54.427 55.300 -0.228 0.000 0.871 129 M CB 1.737 34.242 32.600 -0.157 0.000 1.722 129 M HN 0.697 nan 8.290 nan 0.000 0.473 130 G N 0.172 108.955 108.800 -0.028 0.000 2.400 130 G HA2 0.573 4.533 3.960 -0.000 0.000 0.333 130 G HA3 0.573 4.533 3.960 -0.000 0.000 0.333 130 G C 0.303 175.225 174.900 0.036 0.000 1.143 130 G CA -0.452 44.654 45.100 0.009 0.000 0.914 130 G HN 1.237 nan 8.290 nan 0.000 0.480 131 V N -1.086 118.863 119.914 0.059 0.000 3.621 131 V HA 0.277 4.397 4.120 -0.000 0.000 0.263 131 V C 0.801 176.921 176.094 0.044 0.000 1.272 131 V CA 0.088 62.425 62.300 0.061 0.000 1.080 131 V CB -0.886 31.017 31.823 0.133 0.000 0.816 131 V HN 0.864 nan 8.190 nan 0.000 0.451 132 R N 2.144 122.671 120.500 0.045 0.000 2.557 132 R HA -0.210 4.130 4.340 -0.000 0.000 0.289 132 R C 0.134 176.457 176.300 0.038 0.000 1.001 132 R CA 1.374 57.494 56.100 0.034 0.000 0.869 132 R CB -2.337 27.978 30.300 0.025 0.000 2.320 132 R HN 1.095 nan 8.270 nan 0.000 0.517 133 E N 0.267 120.499 120.200 0.053 0.000 7.466 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.222 133 E C 0.407 177.060 176.600 0.090 0.000 0.883 133 E CA 0.439 56.877 56.400 0.063 0.000 1.631 133 E CB 0.255 29.983 29.700 0.046 0.000 0.901 133 E HN 0.643 nan 8.360 nan 0.000 0.264 134 Q N 4.717 124.607 119.800 0.151 0.000 1.369 134 Q HA 0.008 4.348 4.340 -0.000 0.000 0.837 134 Q C 1.959 178.058 176.000 0.166 0.000 0.905 134 Q CA 1.261 57.233 55.803 0.281 0.000 0.819 134 Q CB -0.246 28.695 28.738 0.340 0.000 2.343 134 Q HN 0.994 nan 8.270 nan 0.000 0.188 135 I N -0.224 120.469 120.570 0.206 0.000 4.270 135 I HA -0.434 3.736 4.170 -0.000 0.000 0.084 135 I C 1.929 178.060 176.117 0.023 0.000 0.554 135 I CA 1.669 63.053 61.300 0.140 0.000 1.128 135 I CB -1.279 36.806 38.000 0.141 0.000 1.004 135 I HN 0.722 nan 8.210 nan 0.000 0.177 136 I N -0.784 119.726 120.570 -0.100 0.000 2.479 136 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 136 I C 0.836 176.728 176.117 -0.374 0.000 1.165 136 I CA 1.442 62.563 61.300 -0.299 0.000 1.422 136 I CB -0.800 36.922 38.000 -0.464 0.000 1.087 136 I HN 0.043 nan 8.210 nan 0.000 0.441 137 F N 2.793 122.715 119.950 -0.046 0.000 2.421 137 F HA 0.339 4.866 4.527 -0.000 0.000 0.358 137 F C -1.293 174.496 175.800 -0.019 0.000 1.115 137 F CA -2.335 55.644 58.000 -0.035 0.000 1.160 137 F CB 0.212 39.215 39.000 0.006 0.000 1.123 137 F HN -0.237 nan 8.300 nan 0.000 0.508 138 P HA -0.174 nan 4.420 nan 0.000 0.218 138 P C 1.042 178.395 177.300 0.089 0.000 1.148 138 P CA 1.298 64.438 63.100 0.066 0.000 0.822 138 P CB 0.250 31.967 31.700 0.030 0.000 0.784 139 E N -1.012 119.258 120.200 0.116 0.000 2.333 139 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 139 E C 0.396 177.041 176.600 0.075 0.000 1.007 139 E CA 0.513 56.962 56.400 0.082 0.000 0.845 139 E CB -0.711 29.030 29.700 0.069 0.000 0.766 139 E HN 0.242 nan 8.360 nan 0.000 0.507 140 I N 1.733 122.367 120.570 0.107 0.000 2.379 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.290 140 I C -0.021 176.156 176.117 0.100 0.000 1.063 140 I CA -0.494 60.864 61.300 0.096 0.000 1.351 140 I CB 0.792 38.868 38.000 0.127 0.000 1.410 140 I HN -0.183 nan 8.210 nan 0.000 0.505 141 D N 5.348 125.791 120.400 0.072 0.000 2.416 141 D HA -0.077 4.563 4.640 -0.000 0.000 0.240 141 D C 1.073 177.430 176.300 0.094 0.000 1.250 141 D CA 0.098 54.144 54.000 0.077 0.000 0.967 141 D CB 0.088 40.913 40.800 0.042 0.000 1.059 141 D HN 0.441 nan 8.370 nan 0.000 0.512 142 Y N 3.324 123.630 120.300 0.011 0.000 2.173 142 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 142 Y C 1.370 177.273 175.900 0.005 0.000 1.192 142 Y CA 1.954 60.059 58.100 0.008 0.000 1.176 142 Y CB 0.182 38.644 38.460 0.004 0.000 0.969 142 Y HN 0.424 nan 8.280 nan 0.000 0.519 143 D N -0.488 119.922 120.400 0.016 0.000 2.312 143 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 143 D C 1.422 177.664 176.300 -0.095 0.000 0.964 143 D CA 0.827 54.791 54.000 -0.060 0.000 0.877 143 D CB 0.048 40.864 40.800 0.027 0.000 0.924 143 D HN 0.342 nan 8.370 nan 0.000 0.515 144 K N 1.030 121.387 120.400 -0.072 0.000 2.358 144 K HA 0.104 4.424 4.320 -0.000 0.000 0.197 144 K C 0.898 177.450 176.600 -0.080 0.000 1.025 144 K CA -0.078 56.173 56.287 -0.060 0.000 1.104 144 K CB 0.697 33.182 32.500 -0.025 0.000 0.855 144 K HN 0.107 nan 8.250 nan 0.000 0.531 145 V N -0.213 119.621 119.914 -0.134 0.000 3.625 145 V HA -0.021 4.098 4.120 -0.000 0.000 0.302 145 V C 0.091 176.119 176.094 -0.110 0.000 1.112 145 V CA 0.477 62.701 62.300 -0.126 0.000 1.173 145 V CB 0.293 31.994 31.823 -0.204 0.000 1.096 145 V HN 0.201 nan 8.190 nan 0.000 0.486 146 D N -0.907 119.445 120.400 -0.080 0.000 2.530 146 D HA 0.423 5.063 4.640 -0.000 0.000 0.290 146 D C 0.018 176.289 176.300 -0.048 0.000 1.398 146 D CA -0.116 53.847 54.000 -0.062 0.000 0.848 146 D CB 0.519 41.292 40.800 -0.045 0.000 1.279 146 D HN 0.767 nan 8.370 nan 0.000 0.483 147 R N -0.432 120.040 120.500 -0.047 0.000 3.288 147 R HA 0.104 4.444 4.340 -0.000 0.000 0.284 147 R C -0.457 175.839 176.300 -0.007 0.000 0.967 147 R CA -0.119 55.966 56.100 -0.025 0.000 0.836 147 R CB 0.013 30.303 30.300 -0.017 0.000 1.344 147 R HN -0.137 nan 8.270 nan 0.000 0.534 148 V N 0.226 120.146 119.914 0.011 0.000 2.649 148 V HA 0.231 4.351 4.120 -0.000 0.000 0.248 148 V C 1.829 177.945 176.094 0.035 0.000 1.054 148 V CA 1.698 64.019 62.300 0.035 0.000 1.073 148 V CB -0.681 31.166 31.823 0.041 0.000 0.699 148 V HN 0.967 nan 8.190 nan 0.000 0.463 149 R N 1.043 121.554 120.500 0.019 0.000 1.258 149 R HA -0.239 4.101 4.340 -0.000 0.000 0.031 149 R C 1.136 177.449 176.300 0.021 0.000 0.958 149 R CA 2.293 58.401 56.100 0.013 0.000 1.916 149 R CB -1.811 28.494 30.300 0.008 0.000 0.240 149 R HN 1.924 nan 8.270 nan 0.000 0.707 150 G N -0.264 108.563 108.800 0.044 0.000 2.870 150 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.685 150 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.685 150 G C -0.383 174.543 174.900 0.044 0.000 1.556 150 G CA 0.172 45.306 45.100 0.056 0.000 1.042 150 G HN 1.088 nan 8.290 nan 0.000 0.592 151 L N -1.930 119.333 121.223 0.066 0.000 2.251 151 L HA 1.062 5.402 4.340 -0.000 0.000 0.244 151 L C -0.841 176.055 176.870 0.043 0.000 1.095 151 L CA -0.756 54.108 54.840 0.040 0.000 0.910 151 L CB 2.082 44.164 42.059 0.038 0.000 1.516 151 L HN 0.814 nan 8.230 nan 0.000 0.429 152 D N 0.312 120.724 120.400 0.020 0.000 2.602 152 D HA 0.477 5.117 4.640 -0.000 0.000 0.245 152 D C -0.666 175.643 176.300 0.015 0.000 1.325 152 D CA -0.185 53.825 54.000 0.017 0.000 0.952 152 D CB 1.134 41.925 40.800 -0.014 0.000 1.317 152 D HN 0.750 nan 8.370 nan 0.000 0.577 153 I N -0.570 120.038 120.570 0.063 0.000 2.499 153 I HA 0.750 4.920 4.170 -0.000 0.000 0.296 153 I C 0.262 176.410 176.117 0.053 0.000 0.992 153 I CA -0.442 60.903 61.300 0.075 0.000 1.297 153 I CB 1.961 40.085 38.000 0.206 0.000 1.410 153 I HN 0.356 nan 8.210 nan 0.000 0.507 154 T N 5.221 119.797 114.554 0.036 0.000 2.886 154 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 154 T C -0.851 173.886 174.700 0.061 0.000 1.012 154 T CA -0.601 61.520 62.100 0.035 0.000 0.982 154 T CB 0.919 69.780 68.868 -0.012 0.000 1.018 154 T HN 0.565 nan 8.240 nan 0.000 0.451 155 I N 4.002 124.651 120.570 0.131 0.000 2.339 155 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 155 I C 0.255 176.394 176.117 0.038 0.000 0.994 155 I CA -0.665 60.673 61.300 0.065 0.000 1.191 155 I CB 1.944 40.005 38.000 0.101 0.000 1.343 155 I HN 0.645 nan 8.210 nan 0.000 0.458 156 T N 4.058 118.582 114.554 -0.050 0.000 2.744 156 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 156 T C 0.113 174.761 174.700 -0.087 0.000 0.957 156 T CA -0.517 61.555 62.100 -0.047 0.000 1.002 156 T CB 0.966 69.795 68.868 -0.065 0.000 0.919 156 T HN 0.728 nan 8.240 nan 0.000 0.468 157 T N -0.708 113.815 114.554 -0.051 0.000 2.907 157 T HA 0.420 4.769 4.350 -0.000 0.000 0.292 157 T C 1.178 175.841 174.700 -0.061 0.000 1.043 157 T CA -0.672 61.384 62.100 -0.072 0.000 1.003 157 T CB 1.592 70.427 68.868 -0.055 0.000 1.084 157 T HN 0.470 nan 8.240 nan 0.000 0.483 158 T N 0.395 114.912 114.554 -0.062 0.000 3.400 158 T HA 0.406 4.756 4.350 -0.000 0.000 0.254 158 T C 0.940 175.590 174.700 -0.083 0.000 1.153 158 T CA -0.047 62.016 62.100 -0.061 0.000 1.012 158 T CB -0.938 67.902 68.868 -0.046 0.000 0.994 158 T HN 1.005 nan 8.240 nan 0.000 0.555 159 A N 0.997 123.762 122.820 -0.091 0.000 2.425 159 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 159 A C 1.285 178.790 177.584 -0.131 0.000 1.077 159 A CA -0.486 51.471 52.037 -0.133 0.000 0.781 159 A CB 0.484 19.391 19.000 -0.154 0.000 1.020 159 A HN 0.290 nan 8.150 nan 0.000 0.494 160 K N 0.536 120.843 120.400 -0.156 0.000 2.121 160 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 160 K C 1.153 177.683 176.600 -0.116 0.000 1.041 160 K CA 1.460 57.672 56.287 -0.125 0.000 0.969 160 K CB -0.198 32.225 32.500 -0.129 0.000 0.799 160 K HN 0.831 nan 8.250 nan 0.000 0.456 161 S N 0.734 116.349 115.700 -0.142 0.000 2.713 161 S HA 0.177 4.647 4.470 -0.000 0.000 0.283 161 S C 0.316 174.792 174.600 -0.206 0.000 1.161 161 S CA -0.400 57.719 58.200 -0.134 0.000 0.999 161 S CB 1.291 64.426 63.200 -0.109 0.000 1.039 161 S HN 0.240 nan 8.310 nan 0.000 0.548 162 D N -0.230 120.030 120.400 -0.234 0.000 2.305 162 D HA -0.051 4.589 4.640 -0.000 0.000 0.206 162 D C 1.418 177.458 176.300 -0.433 0.000 0.974 162 D CA 0.745 54.453 54.000 -0.486 0.000 0.871 162 D CB -0.586 39.913 40.800 -0.502 0.000 0.947 162 D HN 0.707 nan 8.370 nan 0.000 0.516 163 E N 1.802 121.880 120.200 -0.204 0.000 2.086 163 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 163 E C 1.666 178.204 176.600 -0.103 0.000 1.027 163 E CA 2.104 58.451 56.400 -0.090 0.000 0.830 163 E CB -0.233 29.463 29.700 -0.006 0.000 0.751 163 E HN 0.472 nan 8.360 nan 0.000 0.456 164 E N -0.770 119.295 120.200 -0.225 0.000 2.107 164 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 164 E C 2.201 178.663 176.600 -0.229 0.000 0.982 164 E CA 0.724 56.911 56.400 -0.354 0.000 0.809 164 E CB -0.281 29.142 29.700 -0.461 0.000 0.756 164 E HN 0.498 nan 8.360 nan 0.000 0.459 165 G N 1.453 110.062 108.800 -0.319 0.000 2.422 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 165 G C 1.588 176.311 174.900 -0.295 0.000 1.140 165 G CA 0.574 45.477 45.100 -0.328 0.000 0.775 165 G HN 0.066 nan 8.290 nan 0.000 0.545 166 R N 0.525 120.767 120.500 -0.431 0.000 2.070 166 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 166 R C 2.939 179.233 176.300 -0.010 0.000 1.138 166 R CA 1.646 57.658 56.100 -0.147 0.000 0.936 166 R CB -0.544 29.671 30.300 -0.142 0.000 0.839 166 R HN 0.232 nan 8.270 nan 0.000 0.429 167 A N 1.330 124.177 122.820 0.045 0.000 1.870 167 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 167 A C 2.037 179.736 177.584 0.192 0.000 1.224 167 A CA 1.949 54.080 52.037 0.157 0.000 0.650 167 A CB -1.217 17.982 19.000 0.332 0.000 0.836 167 A HN 0.435 nan 8.150 nan 0.000 0.454 168 L N -1.029 120.304 121.223 0.183 0.000 2.011 168 L HA -0.245 4.095 4.340 -0.000 0.000 0.225 168 L C 2.285 179.423 176.870 0.447 0.000 1.084 168 L CA 2.490 57.494 54.840 0.273 0.000 0.791 168 L CB -0.878 41.301 42.059 0.200 0.000 0.898 168 L HN 0.333 nan 8.230 nan 0.000 0.440 169 L N -0.431 121.018 121.223 0.376 0.000 2.046 169 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 169 L C 2.696 179.941 176.870 0.626 0.000 1.077 169 L CA 2.030 57.144 54.840 0.457 0.000 0.747 169 L CB -1.555 40.502 42.059 -0.005 0.000 0.896 169 L HN 0.415 nan 8.230 nan 0.000 0.432 170 A N -0.551 122.547 122.820 0.462 0.000 1.917 170 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 170 A C 2.447 180.252 177.584 0.369 0.000 1.182 170 A CA 2.050 54.328 52.037 0.402 0.000 0.633 170 A CB -1.010 18.091 19.000 0.170 0.000 0.819 170 A HN 0.422 nan 8.150 nan 0.000 0.448 171 A N -1.373 121.621 122.820 0.290 0.000 2.070 171 A HA 0.208 4.528 4.320 -0.000 0.000 0.220 171 A C 0.729 178.408 177.584 0.159 0.000 1.159 171 A CA 0.529 52.652 52.037 0.144 0.000 0.656 171 A CB -0.513 18.487 19.000 -0.000 0.000 0.800 171 A HN 0.395 nan 8.150 nan 0.000 0.453 172 F N -0.199 120.029 119.950 0.465 0.000 2.378 172 F HA 0.271 4.798 4.527 -0.000 0.000 0.325 172 F C 1.237 177.238 175.800 0.335 0.000 1.097 172 F CA -0.775 57.506 58.000 0.468 0.000 1.079 172 F CB 0.446 39.758 39.000 0.520 0.000 1.240 172 F HN 0.022 nan 8.300 nan 0.000 0.519 173 D N 0.547 121.173 120.400 0.376 0.000 2.170 173 D HA -0.294 4.346 4.640 -0.000 0.000 0.193 173 D C 0.802 177.280 176.300 0.297 0.000 1.004 173 D CA 1.222 55.357 54.000 0.225 0.000 0.860 173 D CB -0.675 40.171 40.800 0.077 0.000 0.931 173 D HN 0.350 nan 8.370 nan 0.000 0.448 174 F N 1.823 121.852 119.950 0.132 0.000 1.902 174 F HA -0.228 4.298 4.527 -0.000 0.000 0.465 174 F C -1.346 174.450 175.800 -0.006 0.000 0.847 174 F CA -0.810 57.184 58.000 -0.010 0.000 0.970 174 F CB -0.013 39.004 39.000 0.028 0.000 0.751 174 F HN -0.044 nan 8.300 nan 0.000 0.497 175 P HA -0.218 nan 4.420 nan 0.000 0.217 175 P C 0.356 177.795 177.300 0.230 0.000 0.848 175 P CA 2.238 65.348 63.100 0.017 0.000 1.049 175 P CB -0.044 31.635 31.700 -0.036 0.000 0.690 176 F N -5.226 114.861 119.950 0.229 0.000 2.183 176 F HA -0.226 4.301 4.527 -0.000 0.000 0.318 176 F C 1.305 177.148 175.800 0.072 0.000 0.251 176 F CA -0.151 57.976 58.000 0.212 0.000 0.912 176 F CB -0.883 38.258 39.000 0.235 0.000 4.135 176 F HN -0.012 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.699 120.500 0.331 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.188 56.100 0.146 0.000 0.921 177 R CB 0.000 30.372 30.300 0.121 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535