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 1x3s_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEDVLTTLKI LIIGESGVGK SSLLLRFTDD TFDPELAATI GVDFKVKTIS DATA SEQUENCE VDGNKAKLAI WDTAGQERFR TLTPSYYRGA QGVILVYDVT RRDTFVKLDN DATA SEQUENCE WLNELETYCT RNDIVNXLVG NKIDKENREV DRNEGLKFAR KHSXLFIEAS DATA SEQUENCE AKTCDGVQCA FEELVEKIIQ TPGLWES 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.009 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 E N 1.100 121.304 120.200 0.008 0.000 2.333 3 E HA -0.130 4.222 4.350 0.003 0.000 0.198 3 E C 0.600 177.206 176.600 0.009 0.000 1.007 3 E CA 1.497 57.904 56.400 0.011 0.000 0.845 3 E CB 0.044 29.749 29.700 0.009 0.000 0.766 3 E HN 0.472 nan 8.360 nan 0.000 0.507 4 D N -0.048 120.353 120.400 0.003 0.000 2.395 4 D HA 0.025 4.667 4.640 0.003 0.000 0.213 4 D C 0.279 176.575 176.300 -0.007 0.000 1.110 4 D CA -0.182 53.817 54.000 -0.001 0.000 0.835 4 D CB 0.051 40.847 40.800 -0.007 0.000 0.965 4 D HN -0.160 nan 8.370 nan 0.000 0.505 5 V N 1.997 121.908 119.914 -0.004 0.000 2.432 5 V HA 0.048 4.169 4.120 0.003 0.000 0.271 5 V C 1.389 177.477 176.094 -0.010 0.000 1.046 5 V CA -0.594 61.698 62.300 -0.012 0.000 0.945 5 V CB 1.378 33.200 31.823 -0.002 0.000 0.992 5 V HN 0.072 nan 8.190 nan 0.000 0.471 6 L N 5.009 126.204 121.223 -0.047 0.000 2.027 6 L HA 0.134 4.476 4.340 0.003 0.000 0.206 6 L C 0.987 177.842 176.870 -0.025 0.000 1.074 6 L CA 2.178 56.982 54.840 -0.061 0.000 0.745 6 L CB 0.060 42.005 42.059 -0.188 0.000 0.898 6 L HN 0.821 nan 8.230 nan 0.000 0.433 7 T N -2.564 111.954 114.554 -0.060 0.000 2.786 7 T HA 0.365 4.717 4.350 0.003 0.000 0.316 7 T C -1.076 173.635 174.700 0.019 0.000 1.503 7 T CA -0.440 61.674 62.100 0.023 0.000 1.019 7 T CB 1.208 70.091 68.868 0.025 0.000 1.415 7 T HN 0.032 nan 8.240 nan 0.000 0.496 8 T N 3.030 117.632 114.554 0.080 0.000 2.797 8 T HA 0.680 5.032 4.350 0.003 0.000 0.279 8 T C -0.665 174.101 174.700 0.110 0.000 0.991 8 T CA -0.476 61.677 62.100 0.087 0.000 0.979 8 T CB 0.421 69.357 68.868 0.114 0.000 0.943 8 T HN 0.400 nan 8.240 nan 0.000 0.444 9 L N 3.040 124.320 121.223 0.095 0.000 2.322 9 L HA 0.554 4.895 4.340 0.003 0.000 0.281 9 L C 0.211 177.160 176.870 0.131 0.000 1.014 9 L CA -1.007 53.897 54.840 0.107 0.000 0.815 9 L CB 1.824 43.925 42.059 0.069 0.000 1.247 9 L HN 0.422 nan 8.230 nan 0.000 0.421 10 K N 4.134 124.613 120.400 0.133 0.000 2.262 10 K HA 0.456 4.778 4.320 0.003 0.000 0.282 10 K C -1.007 175.644 176.600 0.086 0.000 1.066 10 K CA -0.489 55.882 56.287 0.140 0.000 0.901 10 K CB 0.673 33.212 32.500 0.066 0.000 1.089 10 K HN 0.402 nan 8.250 nan 0.000 0.476 11 I N 5.827 126.472 120.570 0.125 0.000 2.406 11 I HA 0.269 4.440 4.170 0.003 0.000 0.290 11 I C -0.628 175.539 176.117 0.083 0.000 0.999 11 I CA -1.079 60.272 61.300 0.085 0.000 1.124 11 I CB 1.104 39.175 38.000 0.118 0.000 1.289 11 I HN 0.587 nan 8.210 nan 0.000 0.441 12 L N 8.021 129.245 121.223 0.001 0.000 2.317 12 L HA 0.626 4.968 4.340 0.003 0.000 0.281 12 L C -0.707 176.130 176.870 -0.055 0.000 1.024 12 L CA -0.104 54.713 54.840 -0.037 0.000 0.810 12 L CB 1.263 43.225 42.059 -0.162 0.000 1.240 12 L HN 0.376 nan 8.230 nan 0.000 0.427 13 I N 6.786 127.318 120.570 -0.062 0.000 2.362 13 I HA 0.466 4.638 4.170 0.003 0.000 0.289 13 I C -0.251 175.753 176.117 -0.188 0.000 0.994 13 I CA -0.560 60.673 61.300 -0.112 0.000 1.158 13 I CB 1.253 39.212 38.000 -0.069 0.000 1.315 13 I HN 0.622 nan 8.210 nan 0.000 0.451 14 I N 2.421 122.821 120.570 -0.283 0.000 3.042 14 I HA 1.077 5.249 4.170 0.003 0.000 0.310 14 I C -0.094 175.533 176.117 -0.817 0.000 1.117 14 I CA -0.678 60.272 61.300 -0.582 0.000 1.003 14 I CB 2.503 40.205 38.000 -0.495 0.000 1.228 14 I HN 0.681 nan 8.210 nan 0.000 0.443 15 G N 1.635 109.534 108.800 -1.502 0.000 2.347 15 G HA2 0.103 4.064 3.960 0.003 0.000 0.321 15 G HA3 0.103 4.064 3.960 0.003 0.000 0.321 15 G C -1.486 173.125 174.900 -0.481 0.000 1.412 15 G CA -0.887 43.552 45.100 -1.101 0.000 0.990 15 G HN 0.721 nan 8.290 nan 0.000 0.637 16 E N 0.104 120.294 120.200 -0.018 0.000 2.422 16 E HA 0.346 4.697 4.350 0.003 0.000 0.260 16 E C 0.925 177.599 176.600 0.123 0.000 1.108 16 E CA 0.044 56.583 56.400 0.231 0.000 0.943 16 E CB 1.191 31.029 29.700 0.229 0.000 0.961 16 E HN 0.559 nan 8.360 nan 0.000 0.443 17 S N -0.033 115.760 115.700 0.154 0.000 2.558 17 S HA 0.259 4.731 4.470 0.003 0.000 0.288 17 S C 1.114 175.764 174.600 0.083 0.000 1.318 17 S CA 0.892 59.159 58.200 0.111 0.000 1.056 17 S CB -0.003 63.263 63.200 0.109 0.000 0.853 17 S HN 0.686 nan 8.310 nan 0.000 0.505 18 G N 2.013 110.853 108.800 0.066 0.000 2.179 18 G HA2 -0.290 3.671 3.960 0.003 0.000 0.260 18 G HA3 -0.290 3.671 3.960 0.003 0.000 0.260 18 G C 0.749 175.678 174.900 0.048 0.000 0.977 18 G CA 0.667 45.801 45.100 0.056 0.000 0.641 18 G HN 1.700 nan 8.290 nan 0.000 0.533 19 V N -2.300 117.636 119.914 0.036 0.000 3.041 19 V HA 0.524 4.645 4.120 0.003 0.000 0.260 19 V C 1.922 178.017 176.094 0.002 0.000 1.105 19 V CA 1.750 64.062 62.300 0.020 0.000 1.125 19 V CB -0.156 31.674 31.823 0.011 0.000 0.730 19 V HN 2.269 nan 8.190 nan 0.000 0.479 20 G N 0.072 108.879 108.800 0.011 0.000 2.145 20 G HA2 -0.193 3.769 3.960 0.003 0.000 0.145 20 G HA3 -0.193 3.769 3.960 0.003 0.000 0.145 20 G C 0.528 175.433 174.900 0.009 0.000 1.017 20 G CA 0.253 45.369 45.100 0.026 0.000 0.682 20 G HN 0.464 nan 8.290 nan 0.000 0.504 21 K N 0.542 120.933 120.400 -0.015 0.000 2.009 21 K HA -0.081 4.241 4.320 0.003 0.000 0.210 21 K C 2.563 179.173 176.600 0.017 0.000 1.049 21 K CA 1.861 58.133 56.287 -0.025 0.000 0.929 21 K CB -0.273 32.191 32.500 -0.060 0.000 0.714 21 K HN 0.305 nan 8.250 nan 0.000 0.440 22 S N 0.741 116.449 115.700 0.013 0.000 2.402 22 S HA -0.071 4.401 4.470 0.003 0.000 0.229 22 S C 2.074 176.693 174.600 0.031 0.000 1.021 22 S CA 1.119 59.328 58.200 0.016 0.000 0.974 22 S CB -0.057 63.141 63.200 -0.004 0.000 0.800 22 S HN 0.208 nan 8.310 nan 0.000 0.484 23 S N 1.793 117.519 115.700 0.044 0.000 2.371 23 S HA 0.106 4.577 4.470 0.003 0.000 0.224 23 S C 1.798 176.478 174.600 0.135 0.000 1.029 23 S CA 0.702 58.954 58.200 0.087 0.000 0.978 23 S CB -0.363 62.927 63.200 0.151 0.000 0.833 23 S HN 0.355 nan 8.310 nan 0.000 0.466 24 L N 0.831 122.127 121.223 0.122 0.000 2.042 24 L HA -0.126 4.215 4.340 0.003 0.000 0.210 24 L C 2.383 179.401 176.870 0.247 0.000 1.076 24 L CA 0.835 55.774 54.840 0.165 0.000 0.749 24 L CB -0.496 41.626 42.059 0.106 0.000 0.893 24 L HN 0.278 nan 8.230 nan 0.000 0.432 25 L N -0.381 120.968 121.223 0.209 0.000 2.046 25 L HA -0.195 4.146 4.340 0.003 0.000 0.208 25 L C 2.277 179.204 176.870 0.095 0.000 1.077 25 L CA 1.581 56.532 54.840 0.186 0.000 0.747 25 L CB -0.501 41.635 42.059 0.129 0.000 0.896 25 L HN 0.131 nan 8.230 nan 0.000 0.432 26 L N -0.461 120.800 121.223 0.064 0.000 2.093 26 L HA -0.157 4.184 4.340 0.003 0.000 0.208 26 L C 2.679 179.574 176.870 0.041 0.000 1.085 26 L CA 1.738 56.590 54.840 0.021 0.000 0.755 26 L CB -0.695 41.367 42.059 0.005 0.000 0.904 26 L HN 0.310 nan 8.230 nan 0.000 0.435 27 R N -0.797 119.765 120.500 0.103 0.000 2.081 27 R HA -0.238 4.103 4.340 0.003 0.000 0.235 27 R C 2.134 178.491 176.300 0.095 0.000 1.131 27 R CA 2.110 58.276 56.100 0.110 0.000 0.960 27 R CB -1.149 29.238 30.300 0.145 0.000 0.856 27 R HN 0.450 nan 8.270 nan 0.000 0.436 28 F N 0.738 120.626 119.950 -0.104 0.000 2.163 28 F HA -0.074 4.454 4.527 0.002 0.000 0.297 28 F C 2.021 177.673 175.800 -0.247 0.000 1.094 28 F CA 2.090 59.940 58.000 -0.250 0.000 1.290 28 F CB -0.664 37.946 39.000 -0.651 0.000 1.017 28 F HN 0.243 nan 8.300 nan 0.000 0.483 29 T N -3.530 110.861 114.554 -0.272 0.000 3.009 29 T HA 0.031 4.383 4.350 0.003 0.000 0.258 29 T C 1.086 175.644 174.700 -0.236 0.000 1.063 29 T CA 1.330 63.214 62.100 -0.360 0.000 1.139 29 T CB -0.226 68.500 68.868 -0.237 0.000 0.890 29 T HN 0.162 nan 8.240 nan 0.000 0.471 30 D N 0.590 120.906 120.400 -0.139 0.000 2.500 30 D HA 0.180 4.821 4.640 0.003 0.000 0.217 30 D C -0.303 175.959 176.300 -0.064 0.000 1.159 30 D CA -0.141 53.801 54.000 -0.096 0.000 0.828 30 D CB 0.296 41.056 40.800 -0.068 0.000 1.039 30 D HN 0.189 nan 8.370 nan 0.000 0.512 31 D N 0.616 120.985 120.400 -0.052 0.000 2.723 31 D HA -0.173 4.468 4.640 0.003 0.000 0.236 31 D C -0.061 176.247 176.300 0.013 0.000 1.138 31 D CA 1.199 55.189 54.000 -0.018 0.000 0.676 31 D CB -1.325 39.453 40.800 -0.036 0.000 1.069 31 D HN 0.237 nan 8.370 nan 0.000 0.430 32 T N -1.270 113.307 114.554 0.038 0.000 2.787 32 T HA 0.656 5.007 4.350 0.003 0.000 0.297 32 T C -1.908 172.885 174.700 0.156 0.000 1.221 32 T CA -0.752 61.392 62.100 0.073 0.000 1.006 32 T CB 1.696 70.581 68.868 0.029 0.000 1.328 32 T HN 0.038 nan 8.240 nan 0.000 0.509 33 F N 1.872 121.815 119.950 -0.012 0.000 2.569 33 F HA 0.643 5.172 4.527 0.003 0.000 0.312 33 F C -1.500 174.295 175.800 -0.009 0.000 1.109 33 F CA -0.909 57.086 58.000 -0.008 0.000 0.919 33 F CB 1.913 40.909 39.000 -0.007 0.000 1.211 33 F HN 0.439 nan 8.300 nan 0.000 0.446 34 D N 7.100 127.018 120.400 -0.803 0.000 2.462 34 D HA 0.427 5.068 4.640 0.003 0.000 0.245 34 D C -2.225 173.551 176.300 -0.875 0.000 1.122 34 D CA -2.393 51.260 54.000 -0.579 0.000 0.864 34 D CB 2.356 42.968 40.800 -0.313 0.000 1.098 34 D HN 0.211 nan 8.370 nan 0.000 0.541 35 P HA -0.024 nan 4.420 nan 0.000 0.225 35 P C 0.212 177.400 177.300 -0.188 0.000 1.148 35 P CA 0.816 63.720 63.100 -0.326 0.000 0.779 35 P CB 0.437 32.139 31.700 0.002 0.000 0.780 36 E N -0.918 119.174 120.200 -0.181 0.000 2.585 36 E HA 0.133 4.484 4.350 0.003 0.000 0.206 36 E C 0.153 176.686 176.600 -0.112 0.000 1.007 36 E CA -0.728 55.609 56.400 -0.106 0.000 1.028 36 E CB -0.247 29.413 29.700 -0.067 0.000 1.087 36 E HN 0.167 nan 8.360 nan 0.000 0.455 37 L N 2.083 123.207 121.223 -0.166 0.000 2.578 37 L HA 0.014 4.356 4.340 0.003 0.000 0.279 37 L C 0.198 177.027 176.870 -0.068 0.000 1.227 37 L CA 0.122 54.884 54.840 -0.129 0.000 0.900 37 L CB 0.360 42.324 42.059 -0.159 0.000 1.144 37 L HN 0.110 nan 8.230 nan 0.000 0.496 38 A N 5.123 127.913 122.820 -0.051 0.000 2.425 38 A HA 0.603 4.925 4.320 0.003 0.000 0.249 38 A C 0.465 178.047 177.584 -0.004 0.000 1.084 38 A CA -0.076 51.947 52.037 -0.024 0.000 0.781 38 A CB -0.098 18.884 19.000 -0.030 0.000 1.019 38 A HN 1.213 nan 8.150 nan 0.000 0.490 39 A N 2.299 125.137 122.820 0.031 0.000 2.531 39 A HA 0.448 4.770 4.320 0.003 0.000 0.236 39 A C 0.800 178.415 177.584 0.052 0.000 1.062 39 A CA 0.444 52.526 52.037 0.076 0.000 0.760 39 A CB -0.431 18.665 19.000 0.159 0.000 0.995 39 A HN 0.889 nan 8.150 nan 0.000 0.501 40 T N 2.655 117.251 114.554 0.070 0.000 2.851 40 T HA 0.429 4.780 4.350 0.003 0.000 0.298 40 T C 0.077 174.804 174.700 0.045 0.000 0.977 40 T CA 0.444 62.566 62.100 0.036 0.000 1.126 40 T CB 0.067 68.960 68.868 0.041 0.000 0.916 40 T HN 0.386 nan 8.240 nan 0.000 0.529 41 I N 3.152 123.669 120.570 -0.087 0.000 2.355 41 I HA 0.507 4.679 4.170 0.003 0.000 0.288 41 I C 1.143 177.231 176.117 -0.047 0.000 0.999 41 I CA -0.188 60.975 61.300 -0.227 0.000 1.163 41 I CB 0.885 38.620 38.000 -0.442 0.000 1.316 41 I HN 0.926 nan 8.210 nan 0.000 0.454 42 G N 4.968 113.823 108.800 0.092 0.000 2.523 42 G HA2 -0.218 3.744 3.960 0.003 0.000 0.271 42 G HA3 -0.218 3.744 3.960 0.003 0.000 0.271 42 G C -0.618 174.335 174.900 0.088 0.000 1.146 42 G CA 0.047 45.240 45.100 0.156 0.000 0.961 42 G HN 0.646 nan 8.290 nan 0.000 0.549 43 V N 1.210 121.135 119.914 0.017 0.000 2.656 43 V HA 0.665 4.786 4.120 0.003 0.000 0.307 43 V C -1.355 174.679 176.094 -0.100 0.000 1.051 43 V CA 0.106 62.339 62.300 -0.111 0.000 0.893 43 V CB 1.864 33.552 31.823 -0.225 0.000 0.999 43 V HN 0.979 nan 8.190 nan 0.000 0.426 44 D N 4.789 125.133 120.400 -0.094 0.000 2.349 44 D HA 0.340 4.982 4.640 0.003 0.000 0.232 44 D C -1.112 175.139 176.300 -0.081 0.000 1.071 44 D CA -0.069 53.887 54.000 -0.074 0.000 0.832 44 D CB 1.121 41.887 40.800 -0.057 0.000 1.086 44 D HN 0.398 nan 8.370 nan 0.000 0.504 45 F N 4.104 123.885 119.950 -0.282 0.000 2.420 45 F HA 0.496 5.026 4.527 0.005 0.000 0.342 45 F C -0.646 175.031 175.800 -0.205 0.000 1.113 45 F CA -0.458 57.332 58.000 -0.351 0.000 1.059 45 F CB 0.774 39.442 39.000 -0.553 0.000 1.128 45 F HN 0.017 nan 8.300 nan 0.000 0.475 46 K N 5.388 125.388 120.400 -0.667 0.000 2.469 46 K HA 0.599 4.921 4.320 0.003 0.000 0.254 46 K C -1.598 174.650 176.600 -0.587 0.000 0.939 46 K CA -0.861 55.163 56.287 -0.437 0.000 0.812 46 K CB 2.420 34.778 32.500 -0.236 0.000 1.301 46 K HN 0.420 nan 8.250 nan 0.000 0.433 47 V N 1.880 121.587 119.914 -0.345 0.000 2.495 47 V HA 0.509 4.630 4.120 0.003 0.000 0.298 47 V C -0.337 175.652 176.094 -0.175 0.000 1.031 47 V CA -0.748 61.407 62.300 -0.240 0.000 0.871 47 V CB 1.846 33.604 31.823 -0.109 0.000 0.988 47 V HN 0.674 nan 8.190 nan 0.000 0.432 48 K N 2.226 122.538 120.400 -0.148 0.000 2.525 48 K HA 0.605 4.927 4.320 0.003 0.000 0.254 48 K C -1.197 175.336 176.600 -0.112 0.000 0.934 48 K CA -0.427 55.747 56.287 -0.188 0.000 0.802 48 K CB 2.354 34.637 32.500 -0.362 0.000 1.295 48 K HN 0.687 nan 8.250 nan 0.000 0.433 49 T N 4.685 119.169 114.554 -0.116 0.000 2.771 49 T HA 0.511 4.862 4.350 0.003 0.000 0.281 49 T C -0.144 174.514 174.700 -0.071 0.000 0.982 49 T CA -0.626 61.435 62.100 -0.066 0.000 0.978 49 T CB 0.264 69.100 68.868 -0.054 0.000 0.930 49 T HN 0.548 nan 8.240 nan 0.000 0.447 50 I N -0.728 119.830 120.570 -0.021 0.000 3.108 50 I HA 0.874 5.045 4.170 0.003 0.000 0.312 50 I C -0.423 175.690 176.117 -0.006 0.000 1.095 50 I CA -1.042 60.255 61.300 -0.004 0.000 1.000 50 I CB 2.385 40.433 38.000 0.081 0.000 1.229 50 I HN 0.473 nan 8.210 nan 0.000 0.454 51 S N 2.415 118.113 115.700 -0.004 0.000 2.478 51 S HA 0.788 5.260 4.470 0.003 0.000 0.312 51 S C -0.791 173.808 174.600 -0.002 0.000 1.094 51 S CA -0.465 57.727 58.200 -0.013 0.000 1.081 51 S CB 1.156 64.346 63.200 -0.017 0.000 1.007 51 S HN 0.928 nan 8.310 nan 0.000 0.475 52 V N 1.549 121.455 119.914 -0.014 0.000 2.760 52 V HA 0.611 4.733 4.120 0.003 0.000 0.309 52 V C -0.605 175.478 176.094 -0.019 0.000 1.077 52 V CA -0.896 61.399 62.300 -0.007 0.000 0.910 52 V CB 1.660 33.481 31.823 -0.002 0.000 1.008 52 V HN 0.807 nan 8.190 nan 0.000 0.424 53 D N 2.942 123.337 120.400 -0.008 0.000 2.811 53 D HA -0.189 4.453 4.640 0.003 0.000 0.231 53 D C 1.347 177.641 176.300 -0.010 0.000 1.157 53 D CA 2.252 56.248 54.000 -0.006 0.000 0.716 53 D CB -1.259 39.539 40.800 -0.004 0.000 1.077 53 D HN 2.143 nan 8.370 nan 0.000 0.428 54 G N -0.868 107.925 108.800 -0.012 0.000 2.179 54 G HA2 -0.321 3.640 3.960 0.003 0.000 0.260 54 G HA3 -0.321 3.640 3.960 0.003 0.000 0.260 54 G C 0.096 174.982 174.900 -0.024 0.000 0.977 54 G CA 0.302 45.394 45.100 -0.013 0.000 0.641 54 G HN 0.461 nan 8.290 nan 0.000 0.533 55 N N 0.316 118.992 118.700 -0.041 0.000 2.314 55 N HA 0.464 5.205 4.740 0.003 0.000 0.304 55 N C -0.459 175.010 175.510 -0.069 0.000 1.073 55 N CA -0.462 52.550 53.050 -0.065 0.000 0.822 55 N CB 1.484 39.904 38.487 -0.112 0.000 1.280 55 N HN 0.241 nan 8.380 nan 0.000 0.489 56 K N 1.000 121.360 120.400 -0.066 0.000 2.183 56 K HA 0.606 4.927 4.320 0.003 0.000 0.274 56 K C -0.679 175.874 176.600 -0.079 0.000 1.009 56 K CA -0.552 55.701 56.287 -0.057 0.000 0.888 56 K CB 1.371 33.846 32.500 -0.041 0.000 1.078 56 K HN 0.577 nan 8.250 nan 0.000 0.459 57 A N 3.315 126.094 122.820 -0.069 0.000 2.343 57 A HA 0.318 4.639 4.320 0.003 0.000 0.316 57 A C -0.885 176.684 177.584 -0.026 0.000 1.104 57 A CA -0.749 51.244 52.037 -0.073 0.000 0.768 57 A CB 0.863 19.807 19.000 -0.094 0.000 1.213 57 A HN 0.716 nan 8.150 nan 0.000 0.456 58 K N 3.224 123.618 120.400 -0.011 0.000 2.258 58 K HA 0.549 4.871 4.320 0.003 0.000 0.284 58 K C -1.181 175.437 176.600 0.030 0.000 1.051 58 K CA -0.271 56.020 56.287 0.007 0.000 0.923 58 K CB 0.335 32.847 32.500 0.019 0.000 1.046 58 K HN 0.688 nan 8.250 nan 0.000 0.474 59 L N 3.771 125.011 121.223 0.029 0.000 2.282 59 L HA 0.449 4.791 4.340 0.003 0.000 0.288 59 L C -0.109 176.760 176.870 -0.001 0.000 1.033 59 L CA -0.899 53.973 54.840 0.053 0.000 0.807 59 L CB 1.671 43.795 42.059 0.108 0.000 1.209 59 L HN 0.696 nan 8.230 nan 0.000 0.423 60 A N 6.095 128.944 122.820 0.049 0.000 2.341 60 A HA 0.666 4.988 4.320 0.003 0.000 0.326 60 A C -0.337 177.258 177.584 0.018 0.000 1.402 60 A CA -0.360 51.656 52.037 -0.034 0.000 0.957 60 A CB -0.109 19.104 19.000 0.355 0.000 1.151 60 A HN 0.685 nan 8.150 nan 0.000 0.533 61 I N 1.849 122.250 120.570 -0.281 0.000 2.321 61 I HA 0.258 4.430 4.170 0.003 0.000 0.291 61 I C -1.002 175.079 176.117 -0.059 0.000 0.998 61 I CA -0.346 60.934 61.300 -0.032 0.000 1.227 61 I CB 1.222 39.214 38.000 -0.013 0.000 1.368 61 I HN 0.643 nan 8.210 nan 0.000 0.466 62 W N 5.295 126.544 121.300 -0.086 0.000 2.288 62 W HA 0.274 4.935 4.660 0.001 0.000 0.325 62 W C -0.027 176.411 176.519 -0.134 0.000 1.019 62 W CA -0.592 56.719 57.345 -0.056 0.000 1.403 62 W CB 0.551 29.984 29.460 -0.046 0.000 1.226 62 W HN 0.329 nan 8.180 nan 0.000 0.391 63 D N 2.938 123.348 120.400 0.017 0.000 2.359 63 D HA 0.211 4.852 4.640 0.003 0.000 0.230 63 D C 0.232 176.479 176.300 -0.088 0.000 1.118 63 D CA -0.069 53.913 54.000 -0.032 0.000 0.844 63 D CB 0.851 41.637 40.800 -0.024 0.000 1.059 63 D HN 0.231 nan 8.370 nan 0.000 0.493 64 T N 0.649 115.127 114.554 -0.126 0.000 2.934 64 T HA 0.718 5.070 4.350 0.003 0.000 0.283 64 T C 0.363 175.065 174.700 0.003 0.000 1.005 64 T CA -0.976 61.033 62.100 -0.151 0.000 1.041 64 T CB 1.448 70.175 68.868 -0.236 0.000 1.042 64 T HN 0.399 nan 8.240 nan 0.000 0.505 65 A N 0.828 123.715 122.820 0.111 0.000 2.440 65 A HA 0.564 4.886 4.320 0.003 0.000 0.251 65 A C 1.531 179.275 177.584 0.267 0.000 1.089 65 A CA -0.173 51.991 52.037 0.213 0.000 0.779 65 A CB -0.284 18.921 19.000 0.342 0.000 1.022 65 A HN 1.184 nan 8.150 nan 0.000 0.492 66 G N 0.950 109.886 108.800 0.226 0.000 2.511 66 G HA2 0.046 4.008 3.960 0.003 0.000 0.217 66 G HA3 0.046 4.008 3.960 0.003 0.000 0.217 66 G C 0.614 175.695 174.900 0.302 0.000 1.133 66 G CA 0.146 45.422 45.100 0.293 0.000 0.792 66 G HN 0.785 nan 8.290 nan 0.000 0.539 67 Q N 0.712 120.624 119.800 0.187 0.000 2.307 67 Q HA 0.134 4.476 4.340 0.003 0.000 0.259 67 Q C 1.006 177.025 176.000 0.031 0.000 0.998 67 Q CA -0.432 55.379 55.803 0.013 0.000 0.923 67 Q CB 1.488 30.071 28.738 -0.257 0.000 1.196 67 Q HN 0.240 nan 8.270 nan 0.000 0.416 68 E N 4.430 124.647 120.200 0.027 0.000 2.171 68 E HA -0.267 4.085 4.350 0.003 0.000 0.197 68 E C 1.407 178.023 176.600 0.026 0.000 0.997 68 E CA 1.524 57.947 56.400 0.039 0.000 0.810 68 E CB 0.194 29.882 29.700 -0.021 0.000 0.738 68 E HN 0.677 nan 8.360 nan 0.000 0.467 69 R N -0.942 119.503 120.500 -0.092 0.000 2.285 69 R HA -0.075 4.267 4.340 0.003 0.000 0.213 69 R C 1.041 177.414 176.300 0.123 0.000 1.068 69 R CA 0.915 56.969 56.100 -0.077 0.000 1.004 69 R CB -0.352 29.805 30.300 -0.238 0.000 0.873 69 R HN 0.054 nan 8.270 nan 0.000 0.467 70 F N 1.324 121.337 119.950 0.106 0.000 2.653 70 F HA 0.399 4.928 4.527 0.002 0.000 0.304 70 F C 0.225 176.126 175.800 0.167 0.000 1.092 70 F CA -1.066 57.004 58.000 0.116 0.000 1.279 70 F CB 0.139 39.203 39.000 0.107 0.000 1.044 70 F HN -0.175 nan 8.300 nan 0.000 0.564 71 R N 0.042 120.753 120.500 0.351 0.000 2.407 71 R HA 0.629 4.971 4.340 0.003 0.000 0.303 71 R C 0.020 176.445 176.300 0.208 0.000 0.981 71 R CA -0.242 56.074 56.100 0.360 0.000 0.905 71 R CB 1.519 32.038 30.300 0.365 0.000 1.099 71 R HN 0.113 nan 8.270 nan 0.000 0.459 72 T N -1.322 113.329 114.554 0.162 0.000 2.894 72 T HA 0.339 4.691 4.350 0.003 0.000 0.309 72 T C 0.062 174.700 174.700 -0.103 0.000 1.208 72 T CA -1.001 61.128 62.100 0.048 0.000 1.016 72 T CB 1.042 69.970 68.868 0.100 0.000 1.192 72 T HN 0.628 nan 8.240 nan 0.000 0.491 73 L N 0.755 121.919 121.223 -0.098 0.000 3.660 73 L HA -0.246 4.095 4.340 0.003 0.000 0.440 73 L C 1.709 178.339 176.870 -0.400 0.000 1.262 73 L CA 0.551 55.314 54.840 -0.127 0.000 0.837 73 L CB -2.363 39.694 42.059 -0.004 0.000 1.689 73 L HN 1.034 nan 8.230 nan 0.000 0.890 74 T N -1.071 113.225 114.554 -0.430 0.000 2.720 74 T HA -0.145 4.206 4.350 0.003 0.000 0.268 74 T C -0.398 174.181 174.700 -0.202 0.000 1.037 74 T CA 1.928 63.712 62.100 -0.527 0.000 1.144 74 T CB -0.403 68.414 68.868 -0.085 0.000 0.864 74 T HN 0.384 nan 8.240 nan 0.000 0.444 75 P HA -0.103 nan 4.420 nan 0.000 0.218 75 P C 1.920 179.201 177.300 -0.032 0.000 1.148 75 P CA 1.374 64.538 63.100 0.108 0.000 0.822 75 P CB -0.221 31.597 31.700 0.196 0.000 0.784 76 S N -2.080 113.589 115.700 -0.051 0.000 2.402 76 S HA -0.200 4.271 4.470 0.003 0.000 0.229 76 S C 2.011 176.541 174.600 -0.117 0.000 1.021 76 S CA 0.847 59.040 58.200 -0.012 0.000 0.974 76 S CB -1.741 61.536 63.200 0.128 0.000 0.800 76 S HN 0.250 nan 8.310 nan 0.000 0.484 77 Y N 0.005 120.170 120.300 -0.225 0.000 2.145 77 Y HA -0.153 4.398 4.550 0.002 0.000 0.286 77 Y C 2.337 177.803 175.900 -0.723 0.000 1.145 77 Y CA 1.271 59.085 58.100 -0.477 0.000 1.148 77 Y CB -0.415 37.831 38.460 -0.356 0.000 0.981 77 Y HN 0.297 nan 8.280 nan 0.000 0.507 78 Y N -0.274 119.809 120.300 -0.361 0.000 2.420 78 Y HA -0.001 4.551 4.550 0.002 0.000 0.292 78 Y C 1.359 177.061 175.900 -0.330 0.000 1.119 78 Y CA 0.111 57.933 58.100 -0.464 0.000 1.229 78 Y CB -0.093 37.739 38.460 -1.046 0.000 1.026 78 Y HN -0.137 nan 8.280 nan 0.000 0.554 79 R N 0.788 121.205 120.500 -0.139 0.000 2.502 79 R HA 0.113 4.454 4.340 0.003 0.000 0.292 79 R C 1.131 177.373 176.300 -0.097 0.000 0.998 79 R CA 1.124 57.192 56.100 -0.054 0.000 1.056 79 R CB -0.249 30.036 30.300 -0.025 0.000 0.939 79 R HN 0.600 nan 8.270 nan 0.000 0.411 80 G N 2.235 111.022 108.800 -0.023 0.000 2.184 80 G HA2 -0.357 3.605 3.960 0.003 0.000 0.264 80 G HA3 -0.357 3.605 3.960 0.003 0.000 0.264 80 G C 0.196 175.078 174.900 -0.031 0.000 0.975 80 G CA 0.188 45.278 45.100 -0.016 0.000 0.642 80 G HN 0.964 nan 8.290 nan 0.000 0.536 81 A N -0.399 122.380 122.820 -0.069 0.000 2.511 81 A HA 0.595 4.916 4.320 0.003 0.000 0.242 81 A C 1.087 178.686 177.584 0.025 0.000 1.069 81 A CA 1.489 53.492 52.037 -0.057 0.000 0.763 81 A CB 0.287 19.242 19.000 -0.074 0.000 1.001 81 A HN 0.574 nan 8.150 nan 0.000 0.498 82 Q N 1.202 121.028 119.800 0.043 0.000 2.431 82 Q HA 0.243 4.585 4.340 0.003 0.000 0.244 82 Q C 0.810 176.852 176.000 0.070 0.000 0.880 82 Q CA 0.627 56.477 55.803 0.077 0.000 0.954 82 Q CB 0.803 29.607 28.738 0.109 0.000 1.105 82 Q HN 0.873 nan 8.270 nan 0.000 0.558 83 G N 0.037 108.867 108.800 0.050 0.000 2.571 83 G HA2 0.571 4.532 3.960 0.003 0.000 0.304 83 G HA3 0.571 4.532 3.960 0.003 0.000 0.304 83 G C -1.492 173.417 174.900 0.015 0.000 1.314 83 G CA -0.315 44.805 45.100 0.033 0.000 0.975 83 G HN -0.050 nan 8.290 nan 0.000 0.485 84 V N 2.372 122.293 119.914 0.011 0.000 2.577 84 V HA 0.442 4.563 4.120 0.003 0.000 0.303 84 V C -0.372 175.700 176.094 -0.037 0.000 1.042 84 V CA -0.592 61.708 62.300 0.000 0.000 0.872 84 V CB 1.755 33.615 31.823 0.063 0.000 0.998 84 V HN 0.675 nan 8.190 nan 0.000 0.423 85 I N 5.733 126.246 120.570 -0.094 0.000 2.328 85 I HA 0.390 4.561 4.170 0.003 0.000 0.287 85 I C -0.895 175.153 176.117 -0.115 0.000 1.012 85 I CA -0.436 60.776 61.300 -0.146 0.000 1.195 85 I CB 1.372 39.201 38.000 -0.285 0.000 1.350 85 I HN 0.371 nan 8.210 nan 0.000 0.464 86 L N 7.822 129.014 121.223 -0.053 0.000 2.264 86 L HA 0.482 4.824 4.340 0.003 0.000 0.289 86 L C -0.227 176.627 176.870 -0.026 0.000 1.044 86 L CA -0.372 54.436 54.840 -0.053 0.000 0.807 86 L CB 1.455 43.547 42.059 0.055 0.000 1.192 86 L HN 0.259 nan 8.230 nan 0.000 0.425 87 V N 3.525 123.381 119.914 -0.098 0.000 2.555 87 V HA 0.565 4.687 4.120 0.003 0.000 0.302 87 V C -0.710 175.406 176.094 0.037 0.000 1.038 87 V CA -0.752 61.509 62.300 -0.065 0.000 0.887 87 V CB 1.498 33.241 31.823 -0.132 0.000 0.991 87 V HN 0.639 nan 8.190 nan 0.000 0.434 88 Y N 0.656 120.954 120.300 -0.003 0.000 2.602 88 Y HA 0.824 5.375 4.550 0.002 0.000 0.342 88 Y C -0.800 175.124 175.900 0.041 0.000 1.029 88 Y CA -1.745 56.380 58.100 0.041 0.000 1.080 88 Y CB 1.385 39.929 38.460 0.139 0.000 1.284 88 Y HN 0.536 nan 8.280 nan 0.000 0.485 89 D N 1.333 121.809 120.400 0.127 0.000 2.280 89 D HA 0.177 4.818 4.640 0.003 0.000 0.236 89 D C 0.949 177.320 176.300 0.118 0.000 1.082 89 D CA -0.489 53.526 54.000 0.026 0.000 0.834 89 D CB 2.025 42.867 40.800 0.069 0.000 1.100 89 D HN 0.720 nan 8.370 nan 0.000 0.486 90 V N 2.235 122.143 119.914 -0.009 0.000 3.026 90 V HA -0.114 4.008 4.120 0.003 0.000 0.265 90 V C 1.540 177.676 176.094 0.069 0.000 1.121 90 V CA 2.091 64.438 62.300 0.078 0.000 1.142 90 V CB -1.343 30.480 31.823 -0.000 0.000 0.730 90 V HN 0.691 nan 8.190 nan 0.000 0.503 91 T N -1.987 112.598 114.554 0.051 0.000 3.107 91 T HA 0.238 4.590 4.350 0.003 0.000 0.249 91 T C 0.808 175.545 174.700 0.062 0.000 1.096 91 T CA -0.127 61.999 62.100 0.044 0.000 1.012 91 T CB -0.261 68.624 68.868 0.029 0.000 0.977 91 T HN 0.615 nan 8.240 nan 0.000 0.527 92 R N 0.943 121.501 120.500 0.097 0.000 2.545 92 R HA 0.410 4.752 4.340 0.003 0.000 0.289 92 R C 0.919 177.303 176.300 0.140 0.000 1.327 92 R CA -0.556 55.606 56.100 0.104 0.000 1.040 92 R CB 1.127 31.487 30.300 0.101 0.000 1.176 92 R HN 0.131 nan 8.270 nan 0.000 0.518 93 R N 1.927 122.493 120.500 0.110 0.000 2.117 93 R HA -0.200 4.142 4.340 0.003 0.000 0.243 93 R C 1.173 177.562 176.300 0.148 0.000 1.143 93 R CA 2.579 58.756 56.100 0.130 0.000 0.968 93 R CB 0.076 30.428 30.300 0.087 0.000 0.863 93 R HN 0.586 nan 8.270 nan 0.000 0.444 94 D N -0.429 120.035 120.400 0.107 0.000 2.149 94 D HA -0.187 4.455 4.640 0.003 0.000 0.198 94 D C 1.731 178.093 176.300 0.103 0.000 0.990 94 D CA 2.013 56.066 54.000 0.088 0.000 0.839 94 D CB -0.940 39.902 40.800 0.070 0.000 0.948 94 D HN 0.442 nan 8.370 nan 0.000 0.460 95 T N -3.083 111.558 114.554 0.145 0.000 2.995 95 T HA -0.080 4.272 4.350 0.003 0.000 0.269 95 T C 1.775 176.575 174.700 0.167 0.000 1.091 95 T CA 0.467 62.669 62.100 0.171 0.000 1.128 95 T CB -0.758 68.227 68.868 0.195 0.000 0.891 95 T HN 0.152 nan 8.240 nan 0.000 0.492 96 F N 1.885 121.803 119.950 -0.053 0.000 2.187 96 F HA 0.213 4.741 4.527 0.003 0.000 0.295 96 F C 2.128 177.736 175.800 -0.319 0.000 1.091 96 F CA 0.337 58.126 58.000 -0.353 0.000 1.308 96 F CB -0.404 38.297 39.000 -0.498 0.000 1.030 96 F HN -0.001 nan 8.300 nan 0.000 0.487 97 V N 0.945 120.715 119.914 -0.240 0.000 2.515 97 V HA -0.231 3.890 4.120 0.003 0.000 0.250 97 V C 2.301 178.275 176.094 -0.200 0.000 1.058 97 V CA 1.598 63.730 62.300 -0.279 0.000 1.064 97 V CB -0.663 31.118 31.823 -0.069 0.000 0.675 97 V HN 0.199 nan 8.190 nan 0.000 0.461 98 K N -0.212 120.146 120.400 -0.071 0.000 2.515 98 K HA -0.028 4.294 4.320 0.003 0.000 0.196 98 K C 1.759 178.423 176.600 0.105 0.000 1.038 98 K CA 0.559 56.865 56.287 0.032 0.000 0.967 98 K CB -0.284 32.299 32.500 0.138 0.000 0.780 98 K HN 0.277 nan 8.250 nan 0.000 0.483 99 L N 1.580 122.762 121.223 -0.068 0.000 2.362 99 L HA -0.127 4.215 4.340 0.003 0.000 0.219 99 L C 1.538 178.440 176.870 0.053 0.000 1.134 99 L CA 1.522 56.359 54.840 -0.004 0.000 0.807 99 L CB -0.520 41.310 42.059 -0.381 0.000 0.927 99 L HN 0.131 nan 8.230 nan 0.000 0.447 100 D N -0.775 119.610 120.400 -0.025 0.000 2.183 100 D HA -0.139 4.503 4.640 0.003 0.000 0.203 100 D C 1.614 177.934 176.300 0.033 0.000 0.969 100 D CA 1.001 55.032 54.000 0.053 0.000 0.842 100 D CB 0.149 40.970 40.800 0.035 0.000 0.957 100 D HN 0.482 nan 8.370 nan 0.000 0.484 101 N N -0.128 118.568 118.700 -0.007 0.000 2.142 101 N HA -0.135 4.607 4.740 0.003 0.000 0.186 101 N C 1.614 177.061 175.510 -0.105 0.000 1.023 101 N CA 0.842 53.831 53.050 -0.103 0.000 0.852 101 N CB -0.167 38.195 38.487 -0.208 0.000 0.998 101 N HN 0.253 nan 8.380 nan 0.000 0.424 102 W N 0.750 122.069 121.300 0.032 0.000 2.388 102 W HA 0.018 4.679 4.660 0.002 0.000 0.294 102 W C 1.967 178.533 176.519 0.078 0.000 1.212 102 W CA 0.002 57.397 57.345 0.084 0.000 1.271 102 W CB -0.391 29.123 29.460 0.090 0.000 1.126 102 W HN 0.088 nan 8.180 nan 0.000 0.535 103 L N 0.975 122.352 121.223 0.257 0.000 2.093 103 L HA -0.160 4.181 4.340 0.003 0.000 0.208 103 L C 1.880 178.787 176.870 0.061 0.000 1.085 103 L CA 1.854 56.776 54.840 0.137 0.000 0.755 103 L CB -1.063 41.015 42.059 0.032 0.000 0.904 103 L HN -0.085 nan 8.230 nan 0.000 0.435 104 N N -0.148 118.566 118.700 0.024 0.000 2.120 104 N HA -0.238 4.504 4.740 0.003 0.000 0.188 104 N C 1.798 177.278 175.510 -0.050 0.000 1.024 104 N CA 1.514 54.548 53.050 -0.027 0.000 0.852 104 N CB -0.099 38.359 38.487 -0.048 0.000 1.003 104 N HN 0.554 nan 8.380 nan 0.000 0.424 105 E N 0.337 120.518 120.200 -0.032 0.000 2.047 105 E HA -0.144 4.207 4.350 0.003 0.000 0.191 105 E C 1.932 178.477 176.600 -0.092 0.000 0.987 105 E CA 0.593 56.955 56.400 -0.063 0.000 0.799 105 E CB -0.088 29.607 29.700 -0.008 0.000 0.752 105 E HN 0.092 nan 8.360 nan 0.000 0.449 106 L N 1.669 122.900 121.223 0.014 0.000 2.079 106 L HA -0.160 4.182 4.340 0.003 0.000 0.210 106 L C 1.669 178.568 176.870 0.048 0.000 1.081 106 L CA 1.863 56.732 54.840 0.049 0.000 0.752 106 L CB -0.290 41.910 42.059 0.235 0.000 0.896 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 E N -1.324 118.876 120.200 -0.001 0.000 2.478 107 E HA -0.122 4.230 4.350 0.003 0.000 0.198 107 E C 1.648 178.184 176.600 -0.106 0.000 1.046 107 E CA 1.005 57.389 56.400 -0.026 0.000 0.870 107 E CB -0.115 29.571 29.700 -0.023 0.000 0.818 107 E HN 0.712 nan 8.360 nan 0.000 0.527 108 T N -2.173 112.243 114.554 -0.231 0.000 3.100 108 T HA -0.054 4.297 4.350 0.003 0.000 0.253 108 T C 0.476 174.829 174.700 -0.578 0.000 1.118 108 T CA 0.105 61.954 62.100 -0.419 0.000 1.058 108 T CB -0.132 68.412 68.868 -0.539 0.000 0.953 108 T HN 0.046 nan 8.240 nan 0.000 0.515 109 Y N 1.881 122.091 120.300 -0.150 0.000 2.806 109 Y HA 0.405 4.956 4.550 0.002 0.000 0.364 109 Y C 1.112 176.991 175.900 -0.035 0.000 1.101 109 Y CA -1.830 56.215 58.100 -0.092 0.000 1.256 109 Y CB -0.320 38.070 38.460 -0.117 0.000 1.363 109 Y HN 0.421 nan 8.280 nan 0.000 0.592 110 C N -3.073 116.242 119.300 0.025 0.000 2.470 110 C HA 0.239 4.700 4.460 0.003 0.000 0.311 110 C C 1.731 176.736 174.990 0.024 0.000 1.387 110 C CA -0.422 58.610 59.018 0.023 0.000 1.783 110 C CB -1.757 25.974 27.740 -0.016 0.000 2.416 110 C HN 0.641 nan 8.230 nan 0.000 0.558 111 T N 2.031 116.611 114.554 0.043 0.000 2.720 111 T HA -0.124 4.227 4.350 0.003 0.000 0.268 111 T C 1.176 175.894 174.700 0.030 0.000 1.037 111 T CA 1.513 63.634 62.100 0.034 0.000 1.144 111 T CB -0.101 68.795 68.868 0.047 0.000 0.864 111 T HN 0.820 nan 8.240 nan 0.000 0.444 112 R N 1.863 122.388 120.500 0.041 0.000 2.787 112 R HA 0.424 4.766 4.340 0.003 0.000 0.271 112 R C -0.365 175.957 176.300 0.038 0.000 0.993 112 R CA -0.713 55.408 56.100 0.035 0.000 0.993 112 R CB 0.455 30.779 30.300 0.041 0.000 1.155 112 R HN 0.139 nan 8.270 nan 0.000 0.486 113 N N -0.647 118.072 118.700 0.031 0.000 2.235 113 N HA -0.037 4.705 4.740 0.003 0.000 0.231 113 N C -0.560 174.973 175.510 0.038 0.000 1.177 113 N CA -0.267 52.802 53.050 0.032 0.000 0.874 113 N CB 0.244 38.744 38.487 0.021 0.000 1.097 113 N HN 0.711 nan 8.380 nan 0.000 0.518 114 D N -0.271 120.155 120.400 0.044 0.000 2.479 114 D HA 0.156 4.797 4.640 0.003 0.000 0.218 114 D C 0.236 176.575 176.300 0.064 0.000 1.177 114 D CA -0.572 53.458 54.000 0.050 0.000 0.830 114 D CB -0.165 40.661 40.800 0.044 0.000 1.014 114 D HN 0.210 nan 8.370 nan 0.000 0.503 115 I N 0.954 121.566 120.570 0.069 0.000 2.815 115 I HA -0.054 4.117 4.170 0.003 0.000 0.291 115 I C 0.256 176.417 176.117 0.074 0.000 1.209 115 I CA -0.045 61.302 61.300 0.077 0.000 1.431 115 I CB 1.077 39.129 38.000 0.087 0.000 1.351 115 I HN -0.193 nan 8.210 nan 0.000 0.585 116 V N 7.110 127.067 119.914 0.072 0.000 2.406 116 V HA 0.211 4.333 4.120 0.003 0.000 0.272 116 V C 0.209 176.336 176.094 0.056 0.000 1.043 116 V CA -0.396 61.942 62.300 0.063 0.000 0.915 116 V CB 0.699 32.557 31.823 0.059 0.000 0.988 116 V HN 0.751 nan 8.190 nan 0.000 0.466 120 V N 3.433 123.392 119.914 0.075 0.000 2.483 120 V HA 0.782 4.903 4.120 0.003 0.000 0.297 120 V C 0.519 176.417 176.094 -0.327 0.000 1.027 120 V CA -0.060 62.142 62.300 -0.164 0.000 0.855 120 V CB 1.811 33.500 31.823 -0.223 0.000 0.995 120 V HN 0.941 nan 8.190 nan 0.000 0.424 121 G N 3.584 112.081 108.800 -0.505 0.000 2.393 121 G HA2 0.304 4.265 3.960 0.003 0.000 0.311 121 G HA3 0.304 4.265 3.960 0.003 0.000 0.311 121 G C -0.330 174.245 174.900 -0.542 0.000 1.067 121 G CA -0.291 44.192 45.100 -1.028 0.000 1.000 121 G HN 0.659 nan 8.290 nan 0.000 0.422 122 N N 1.607 120.032 118.700 -0.457 0.000 2.476 122 N HA 0.270 5.012 4.740 0.003 0.000 0.276 122 N C 0.054 175.464 175.510 -0.167 0.000 1.204 122 N CA -0.649 52.254 53.050 -0.244 0.000 0.974 122 N CB 0.589 38.972 38.487 -0.173 0.000 1.204 122 N HN 0.456 nan 8.380 nan 0.000 0.543 123 K N 0.710 121.044 120.400 -0.110 0.000 3.299 123 K HA -0.118 4.203 4.320 0.003 0.000 0.284 123 K C 1.073 177.628 176.600 -0.076 0.000 1.235 123 K CA 0.559 56.802 56.287 -0.073 0.000 0.833 123 K CB -2.136 30.343 32.500 -0.035 0.000 1.330 123 K HN 0.650 nan 8.250 nan 0.000 0.510 124 I N -1.327 119.187 120.570 -0.094 0.000 2.916 124 I HA -0.163 4.008 4.170 0.003 0.000 0.267 124 I C 1.827 177.905 176.117 -0.066 0.000 1.263 124 I CA 1.542 62.796 61.300 -0.076 0.000 1.471 124 I CB -0.315 37.635 38.000 -0.084 0.000 1.089 124 I HN 0.179 nan 8.210 nan 0.000 0.468 125 D N 1.723 122.076 120.400 -0.078 0.000 2.312 125 D HA -0.099 4.542 4.640 0.003 0.000 0.211 125 D C 0.555 176.822 176.300 -0.055 0.000 0.964 125 D CA 0.425 54.379 54.000 -0.076 0.000 0.877 125 D CB -0.011 40.722 40.800 -0.112 0.000 0.924 125 D HN 0.472 nan 8.370 nan 0.000 0.515 126 K N 0.918 121.292 120.400 -0.044 0.000 2.154 126 K HA 0.213 4.535 4.320 0.003 0.000 0.264 126 K C 0.309 176.900 176.600 -0.016 0.000 1.008 126 K CA -0.411 55.862 56.287 -0.024 0.000 0.937 126 K CB 1.403 33.896 32.500 -0.012 0.000 1.002 126 K HN 0.058 nan 8.250 nan 0.000 0.469 127 E N 1.274 121.469 120.200 -0.008 0.000 2.369 127 E HA 0.022 4.373 4.350 0.003 0.000 0.255 127 E C -0.422 176.179 176.600 0.002 0.000 1.172 127 E CA -0.321 56.076 56.400 -0.004 0.000 0.932 127 E CB 0.378 30.078 29.700 -0.001 0.000 1.040 127 E HN 0.484 nan 8.360 nan 0.000 0.454 128 N N 1.583 120.285 118.700 0.003 0.000 2.780 128 N HA -0.204 4.538 4.740 0.003 0.000 0.247 128 N C -0.532 174.984 175.510 0.009 0.000 1.076 128 N CA 0.600 53.654 53.050 0.007 0.000 0.688 128 N CB -1.165 37.329 38.487 0.011 0.000 0.957 128 N HN 0.516 nan 8.380 nan 0.000 0.551 129 R N 1.074 121.577 120.500 0.005 0.000 2.585 129 R HA -0.014 4.328 4.340 0.003 0.000 0.275 129 R C 0.909 177.213 176.300 0.007 0.000 1.018 129 R CA 0.711 56.814 56.100 0.006 0.000 1.072 129 R CB 0.468 30.768 30.300 -0.000 0.000 0.953 129 R HN 0.301 nan 8.270 nan 0.000 0.419 130 E N 2.141 122.348 120.200 0.012 0.000 2.399 130 E HA 0.084 4.435 4.350 0.003 0.000 0.205 130 E C -0.522 176.062 176.600 -0.027 0.000 0.906 130 E CA 0.096 56.499 56.400 0.005 0.000 0.998 130 E CB 1.057 30.772 29.700 0.025 0.000 1.002 130 E HN 0.319 nan 8.360 nan 0.000 0.501 131 V N 3.706 123.593 119.914 -0.045 0.000 2.409 131 V HA 0.106 4.228 4.120 0.003 0.000 0.291 131 V C -0.437 175.599 176.094 -0.097 0.000 1.020 131 V CA -1.000 61.207 62.300 -0.155 0.000 0.848 131 V CB 1.333 32.968 31.823 -0.314 0.000 0.990 131 V HN 0.161 nan 8.190 nan 0.000 0.430 132 D N 3.746 124.085 120.400 -0.101 0.000 2.358 132 D HA 0.156 4.798 4.640 0.003 0.000 0.244 132 D C 1.156 177.451 176.300 -0.009 0.000 1.163 132 D CA -0.667 53.310 54.000 -0.037 0.000 0.945 132 D CB 0.945 41.731 40.800 -0.023 0.000 1.152 132 D HN 0.358 nan 8.370 nan 0.000 0.451 133 R N 0.259 120.796 120.500 0.061 0.000 2.091 133 R HA -0.189 4.153 4.340 0.003 0.000 0.238 133 R C 1.197 177.550 176.300 0.089 0.000 1.136 133 R CA 1.383 57.584 56.100 0.167 0.000 0.959 133 R CB -0.178 30.226 30.300 0.174 0.000 0.856 133 R HN 0.456 nan 8.270 nan 0.000 0.437 134 N N 0.582 119.294 118.700 0.021 0.000 2.223 134 N HA -0.188 4.553 4.740 0.003 0.000 0.185 134 N C 1.466 176.934 175.510 -0.070 0.000 1.016 134 N CA 1.203 54.240 53.050 -0.020 0.000 0.863 134 N CB -0.163 38.320 38.487 -0.006 0.000 0.983 134 N HN 0.455 nan 8.380 nan 0.000 0.429 135 E N 0.222 120.367 120.200 -0.092 0.000 2.072 135 E HA -0.073 4.278 4.350 0.003 0.000 0.191 135 E C 1.934 178.468 176.600 -0.110 0.000 0.985 135 E CA 1.035 57.374 56.400 -0.103 0.000 0.801 135 E CB -0.181 29.398 29.700 -0.200 0.000 0.750 135 E HN 0.348 nan 8.360 nan 0.000 0.452 136 G N 1.357 110.008 108.800 -0.248 0.000 2.421 136 G HA2 -0.265 3.696 3.960 0.003 0.000 0.216 136 G HA3 -0.265 3.696 3.960 0.003 0.000 0.216 136 G C 1.505 175.979 174.900 -0.710 0.000 1.171 136 G CA 0.809 45.770 45.100 -0.231 0.000 0.775 136 G HN 0.299 nan 8.290 nan 0.000 0.543 137 L N 0.642 121.285 121.223 -0.965 0.000 2.042 137 L HA 0.018 4.360 4.340 0.003 0.000 0.210 137 L C 2.718 179.425 176.870 -0.271 0.000 1.076 137 L CA 2.051 56.425 54.840 -0.777 0.000 0.749 137 L CB -0.454 41.412 42.059 -0.322 0.000 0.893 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 K N -1.412 118.915 120.400 -0.123 0.000 2.057 138 K HA -0.220 4.102 4.320 0.003 0.000 0.207 138 K C 2.085 178.703 176.600 0.029 0.000 1.049 138 K CA 1.900 58.171 56.287 -0.026 0.000 0.931 138 K CB -0.440 32.070 32.500 0.017 0.000 0.714 138 K HN 0.327 nan 8.250 nan 0.000 0.440 139 F N 1.442 121.385 119.950 -0.012 0.000 2.146 139 F HA -0.191 4.337 4.527 0.002 0.000 0.298 139 F C 2.188 178.049 175.800 0.101 0.000 1.096 139 F CA 1.358 59.403 58.000 0.076 0.000 1.275 139 F CB -0.237 38.834 39.000 0.118 0.000 1.008 139 F HN -0.020 nan 8.300 nan 0.000 0.480 140 A N 0.843 123.789 122.820 0.210 0.000 1.883 140 A HA -0.189 4.132 4.320 0.003 0.000 0.217 140 A C 2.308 179.912 177.584 0.033 0.000 1.186 140 A CA 1.614 53.747 52.037 0.159 0.000 0.624 140 A CB -0.617 18.470 19.000 0.146 0.000 0.822 140 A HN 0.330 nan 8.150 nan 0.000 0.444 141 R N -0.275 120.207 120.500 -0.029 0.000 2.092 141 R HA -0.080 4.262 4.340 0.003 0.000 0.231 141 R C 2.156 178.382 176.300 -0.124 0.000 1.119 141 R CA 1.531 57.602 56.100 -0.048 0.000 0.970 141 R CB -0.684 29.591 30.300 -0.041 0.000 0.864 141 R HN 0.719 nan 8.270 nan 0.000 0.440 142 K N 0.242 120.510 120.400 -0.221 0.000 2.152 142 K HA -0.147 4.175 4.320 0.003 0.000 0.206 142 K C 0.968 177.235 176.600 -0.555 0.000 1.048 142 K CA 1.322 57.370 56.287 -0.398 0.000 0.933 142 K CB 0.039 32.218 32.500 -0.535 0.000 0.721 142 K HN 0.300 nan 8.250 nan 0.000 0.447 143 H N 0.085 119.006 119.070 -0.249 0.000 2.520 143 H HA 0.225 4.782 4.556 0.003 0.000 0.284 143 H C 0.025 175.297 175.328 -0.093 0.000 1.037 143 H CA 0.236 56.159 56.048 -0.210 0.000 1.168 143 H CB 0.347 29.905 29.762 -0.340 0.000 1.497 143 H HN 0.097 nan 8.280 nan 0.000 0.547 147 F N 2.696 122.675 119.950 0.050 0.000 2.596 147 F HA 0.804 5.332 4.527 0.002 0.000 0.311 147 F C -1.679 174.139 175.800 0.029 0.000 1.116 147 F CA -0.553 57.488 58.000 0.068 0.000 0.957 147 F CB 1.503 40.567 39.000 0.108 0.000 1.250 147 F HN 0.142 nan 8.300 nan 0.000 0.444 148 I N 4.205 124.321 120.570 -0.758 0.000 2.722 148 I HA 0.301 4.473 4.170 0.003 0.000 0.295 148 I C -0.873 174.696 176.117 -0.914 0.000 1.161 148 I CA -0.639 60.230 61.300 -0.719 0.000 1.032 148 I CB 2.320 40.113 38.000 -0.345 0.000 1.244 148 I HN 0.597 nan 8.210 nan 0.000 0.421 149 E N 3.063 122.861 120.200 -0.671 0.000 2.231 149 E HA 0.758 5.110 4.350 0.003 0.000 0.277 149 E C -0.762 175.671 176.600 -0.278 0.000 0.999 149 E CA -0.540 55.601 56.400 -0.431 0.000 0.827 149 E CB 2.705 32.250 29.700 -0.258 0.000 1.101 149 E HN 0.708 nan 8.360 nan 0.000 0.393 150 A N 1.814 124.492 122.820 -0.236 0.000 2.569 150 A HA 0.641 4.962 4.320 0.003 0.000 0.290 150 A C -1.185 176.316 177.584 -0.139 0.000 1.136 150 A CA -0.629 51.307 52.037 -0.168 0.000 0.710 150 A CB 2.227 21.130 19.000 -0.161 0.000 1.303 150 A HN 0.382 nan 8.150 nan 0.000 0.413 151 S N -0.402 115.232 115.700 -0.109 0.000 2.733 151 S HA 0.532 5.003 4.470 0.003 0.000 0.294 151 S C 0.700 175.245 174.600 -0.092 0.000 1.149 151 S CA 0.243 58.377 58.200 -0.110 0.000 1.034 151 S CB 1.137 64.259 63.200 -0.130 0.000 1.015 151 S HN 1.905 nan 8.310 nan 0.000 0.486 152 A N 4.908 127.698 122.820 -0.051 0.000 2.015 152 A HA -0.008 4.314 4.320 0.003 0.000 0.219 152 A C 1.973 179.483 177.584 -0.122 0.000 1.163 152 A CA 1.526 53.579 52.037 0.026 0.000 0.646 152 A CB -0.383 18.720 19.000 0.171 0.000 0.806 152 A HN 0.816 nan 8.150 nan 0.000 0.448 153 K N -0.386 119.751 120.400 -0.438 0.000 2.062 153 K HA -0.103 4.219 4.320 0.003 0.000 0.205 153 K C 1.525 177.828 176.600 -0.495 0.000 1.051 153 K CA 1.745 57.420 56.287 -1.020 0.000 0.941 153 K CB -0.106 31.728 32.500 -1.110 0.000 0.719 153 K HN 0.562 nan 8.250 nan 0.000 0.440 154 T N -3.115 111.268 114.554 -0.284 0.000 3.129 154 T HA 0.177 4.529 4.350 0.003 0.000 0.267 154 T C 0.891 175.528 174.700 -0.104 0.000 1.018 154 T CA 0.082 62.080 62.100 -0.169 0.000 0.903 154 T CB -0.401 68.384 68.868 -0.139 0.000 1.067 154 T HN 0.411 nan 8.240 nan 0.000 0.549 155 C N 0.015 119.262 119.300 -0.088 0.000 5.688 155 C HA -0.185 4.277 4.460 0.003 0.000 0.291 155 C C 0.325 175.294 174.990 -0.034 0.000 2.111 155 C CA 0.409 59.404 59.018 -0.037 0.000 1.870 155 C CB -2.244 25.483 27.740 -0.021 0.000 2.828 155 C HN 0.723 nan 8.230 nan 0.000 0.449 156 D N 0.606 120.972 120.400 -0.057 0.000 2.658 156 D HA 0.385 5.027 4.640 0.003 0.000 0.230 156 D C 1.279 177.541 176.300 -0.064 0.000 1.118 156 D CA 2.399 56.364 54.000 -0.059 0.000 0.848 156 D CB -0.102 40.653 40.800 -0.075 0.000 1.160 156 D HN 1.035 nan 8.370 nan 0.000 0.497 157 G N 0.924 109.689 108.800 -0.058 0.000 2.257 157 G HA2 -0.378 3.583 3.960 0.003 0.000 0.267 157 G HA3 -0.378 3.583 3.960 0.003 0.000 0.267 157 G C 1.285 176.151 174.900 -0.056 0.000 0.984 157 G CA 0.466 45.519 45.100 -0.078 0.000 0.626 157 G HN 0.447 nan 8.290 nan 0.000 0.540 158 V N 0.427 120.337 119.914 -0.006 0.000 2.261 158 V HA -0.207 3.915 4.120 0.003 0.000 0.246 158 V C 2.646 178.821 176.094 0.135 0.000 1.047 158 V CA 2.914 65.253 62.300 0.064 0.000 1.015 158 V CB -0.536 31.359 31.823 0.120 0.000 0.642 158 V HN 0.530 nan 8.190 nan 0.000 0.446 159 Q N -0.287 119.594 119.800 0.135 0.000 2.124 159 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 159 Q C 2.139 178.199 176.000 0.101 0.000 0.977 159 Q CA 2.526 58.435 55.803 0.175 0.000 0.850 159 Q CB -0.813 28.010 28.738 0.141 0.000 0.901 159 Q HN 0.686 nan 8.270 nan 0.000 0.429 160 C N -0.246 119.073 119.300 0.032 0.000 2.435 160 C HA 0.033 4.494 4.460 0.003 0.000 0.279 160 C C 2.692 177.646 174.990 -0.061 0.000 1.321 160 C CA 0.483 59.495 59.018 -0.009 0.000 1.752 160 C CB -1.494 26.227 27.740 -0.031 0.000 1.959 160 C HN 0.681 nan 8.230 nan 0.000 0.500 161 A N 0.122 122.871 122.820 -0.119 0.000 1.883 161 A HA -0.151 4.171 4.320 0.003 0.000 0.217 161 A C 1.829 179.203 177.584 -0.351 0.000 1.186 161 A CA 1.685 53.564 52.037 -0.263 0.000 0.624 161 A CB -0.752 18.021 19.000 -0.378 0.000 0.822 161 A HN 0.532 nan 8.150 nan 0.000 0.444 162 F N -0.169 119.594 119.950 -0.311 0.000 2.187 162 F HA -0.022 4.506 4.527 0.002 0.000 0.295 162 F C 2.501 178.180 175.800 -0.202 0.000 1.091 162 F CA 1.495 59.253 58.000 -0.404 0.000 1.308 162 F CB -0.276 38.125 39.000 -0.998 0.000 1.030 162 F HN 0.256 nan 8.300 nan 0.000 0.487 163 E N 0.237 120.474 120.200 0.062 0.000 2.072 163 E HA -0.204 4.147 4.350 0.003 0.000 0.191 163 E C 2.001 178.610 176.600 0.014 0.000 0.985 163 E CA 1.405 57.839 56.400 0.056 0.000 0.801 163 E CB -0.241 29.497 29.700 0.063 0.000 0.750 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 E N 0.575 120.768 120.200 -0.012 0.000 2.110 164 E HA -0.189 4.163 4.350 0.003 0.000 0.193 164 E C 2.115 178.705 176.600 -0.017 0.000 0.988 164 E CA 0.524 56.916 56.400 -0.014 0.000 0.804 164 E CB -0.032 29.654 29.700 -0.023 0.000 0.745 164 E HN 0.094 nan 8.360 nan 0.000 0.458 165 L N 0.652 121.848 121.223 -0.045 0.000 1.994 165 L HA -0.151 4.191 4.340 0.003 0.000 0.208 165 L C 2.205 179.072 176.870 -0.006 0.000 1.071 165 L CA 1.472 56.288 54.840 -0.039 0.000 0.745 165 L CB -0.419 41.581 42.059 -0.099 0.000 0.892 165 L HN -0.069 nan 8.230 nan 0.000 0.431 166 V N -0.085 119.830 119.914 0.002 0.000 2.407 166 V HA -0.272 3.849 4.120 0.003 0.000 0.248 166 V C 2.524 178.610 176.094 -0.013 0.000 1.055 166 V CA 1.945 64.246 62.300 0.002 0.000 1.049 166 V CB -0.671 31.165 31.823 0.021 0.000 0.662 166 V HN 0.512 nan 8.190 nan 0.000 0.455 167 E N 0.043 120.241 120.200 -0.003 0.000 2.058 167 E HA -0.301 4.050 4.350 0.003 0.000 0.194 167 E C 2.286 178.896 176.600 0.015 0.000 0.997 167 E CA 1.679 58.079 56.400 -0.001 0.000 0.801 167 E CB -0.187 29.518 29.700 0.008 0.000 0.746 167 E HN 0.524 nan 8.360 nan 0.000 0.450 168 K N 0.833 121.249 120.400 0.026 0.000 2.097 168 K HA -0.122 4.199 4.320 0.003 0.000 0.205 168 K C 2.063 178.706 176.600 0.072 0.000 1.050 168 K CA 0.938 57.253 56.287 0.047 0.000 0.938 168 K CB -0.022 32.503 32.500 0.043 0.000 0.718 168 K HN 0.059 nan 8.250 nan 0.000 0.442 169 I N 1.190 121.797 120.570 0.062 0.000 2.226 169 I HA -0.281 3.891 4.170 0.003 0.000 0.245 169 I C 1.985 178.194 176.117 0.153 0.000 1.100 169 I CA 0.728 62.093 61.300 0.108 0.000 1.374 169 I CB -0.210 37.835 38.000 0.074 0.000 1.057 169 I HN 0.194 nan 8.210 nan 0.000 0.413 170 I N 0.570 121.140 120.570 0.001 0.000 2.361 170 I HA -0.252 3.920 4.170 0.003 0.000 0.251 170 I C 2.082 178.360 176.117 0.267 0.000 1.133 170 I CA 1.581 62.833 61.300 -0.080 0.000 1.413 170 I CB -1.094 36.760 38.000 -0.244 0.000 1.073 170 I HN 0.398 nan 8.210 nan 0.000 0.424 171 Q N -0.064 119.840 119.800 0.174 0.000 2.415 171 Q HA 0.016 4.358 4.340 0.003 0.000 0.206 171 Q C 0.038 176.144 176.000 0.176 0.000 0.946 171 Q CA 0.359 56.263 55.803 0.169 0.000 0.951 171 Q CB 0.018 28.814 28.738 0.098 0.000 1.026 171 Q HN 0.328 nan 8.270 nan 0.000 0.510 172 T N 1.099 115.793 114.554 0.233 0.000 3.390 172 T HA 0.169 4.521 4.350 0.003 0.000 0.351 172 T C -2.153 172.645 174.700 0.163 0.000 1.759 172 T CA -1.330 60.867 62.100 0.163 0.000 1.561 172 T CB 0.956 69.911 68.868 0.145 0.000 1.011 172 T HN -0.027 nan 8.240 nan 0.000 0.689 173 P HA -0.214 nan 4.420 nan 0.000 0.219 173 P C 1.888 178.889 177.300 -0.498 0.000 1.161 173 P CA 1.287 64.225 63.100 -0.270 0.000 0.909 173 P CB -0.020 31.584 31.700 -0.160 0.000 0.793 174 G N -0.988 107.673 108.800 -0.231 0.000 2.498 174 G HA2 -0.229 3.733 3.960 0.003 0.000 0.219 174 G HA3 -0.229 3.733 3.960 0.003 0.000 0.219 174 G C 1.370 176.181 174.900 -0.148 0.000 1.119 174 G CA 0.228 45.211 45.100 -0.195 0.000 0.766 174 G HN 0.225 nan 8.290 nan 0.000 0.552 175 L N 0.246 121.421 121.223 -0.080 0.000 2.217 175 L HA 0.159 4.501 4.340 0.003 0.000 0.211 175 L C 2.132 179.078 176.870 0.125 0.000 1.107 175 L CA 1.242 56.117 54.840 0.057 0.000 0.783 175 L CB -0.345 41.813 42.059 0.164 0.000 0.919 175 L HN 0.671 nan 8.230 nan 0.000 0.442 176 W N -2.137 119.182 121.300 0.032 0.000 2.592 176 W HA 0.371 5.032 4.660 0.002 0.000 0.306 176 W C 0.103 176.642 176.519 0.033 0.000 0.991 176 W CA -0.557 56.809 57.345 0.035 0.000 1.430 176 W CB -0.404 29.079 29.460 0.038 0.000 1.017 176 W HN -0.088 nan 8.180 nan 0.000 0.557 177 E N 3.323 123.158 120.200 -0.608 0.000 2.465 177 E HA 0.039 4.391 4.350 0.003 0.000 0.260 177 E C 0.765 177.282 176.600 -0.138 0.000 0.980 177 E CA 0.585 56.670 56.400 -0.525 0.000 0.927 177 E CB 1.220 30.595 29.700 -0.543 0.000 0.934 177 E HN 0.160 nan 8.360 nan 0.000 0.459 178 S N 0.000 115.682 115.700 -0.029 0.000 2.498 178 S HA 0.000 4.472 4.470 0.003 0.000 0.327 178 S CA 0.000 58.214 58.200 0.024 0.000 1.107 178 S CB 0.000 63.250 63.200 0.083 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517