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 2hls_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARYYVLDLSE DFRRELRETL AEMVNPVEVH VFLSKSGCET CEDTLRLMKL DATA SEQUENCE FEEESPTRNG GKLLKLNVYY RESDSDKFSE FKVERVPTVA FLGGEVRWTG DATA SEQUENCE IPAGEEIRAL VEVIMRLSED ESGLEDATKE ALKSLKGRVH IETIITPSCP DATA SEQUENCE YCPYAVLLAH MFAYEAWKQG NPVILSEAVE AYENPDIADK YGVMSVPSIA DATA SEQUENCE INGYLVFVGV PYEEDFLDYV KSAAEGRLTV KG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.108 177.584 -0.793 0.000 1.274 2 A CA 0.000 51.590 52.037 -0.745 0.000 0.836 2 A CB 0.000 18.256 19.000 -1.239 0.000 0.831 3 R N -0.323 119.828 120.500 -0.582 0.000 2.276 3 R HA 0.057 4.397 4.340 0.001 0.000 0.196 3 R C 0.628 176.694 176.300 -0.390 0.000 0.961 3 R CA 1.482 57.355 56.100 -0.378 0.000 1.024 3 R CB -0.178 30.025 30.300 -0.161 0.000 0.940 3 R HN 0.804 nan 8.270 nan 0.000 0.480 4 Y N -0.957 119.081 120.300 -0.436 0.000 2.468 4 Y HA 0.248 4.799 4.550 0.001 0.000 0.268 4 Y C -0.371 175.439 175.900 -0.150 0.000 1.177 4 Y CA -1.402 56.428 58.100 -0.449 0.000 1.265 4 Y CB -0.296 37.519 38.460 -1.075 0.000 1.103 4 Y HN -0.033 nan 8.280 nan 0.000 0.522 5 Y N -3.107 117.011 120.300 -0.303 0.000 2.565 5 Y HA 0.656 5.207 4.550 0.001 0.000 0.330 5 Y C -2.079 173.712 175.900 -0.183 0.000 1.150 5 Y CA -2.697 55.300 58.100 -0.171 0.000 1.055 5 Y CB 0.832 39.222 38.460 -0.117 0.000 1.337 5 Y HN -0.261 nan 8.280 nan 0.000 0.457 6 V N 4.714 124.654 119.914 0.044 0.000 2.293 6 V HA 0.274 4.394 4.120 0.001 0.000 0.275 6 V C -0.388 175.733 176.094 0.045 0.000 1.021 6 V CA -0.558 61.726 62.300 -0.026 0.000 0.815 6 V CB 0.906 32.698 31.823 -0.052 0.000 1.025 6 V HN 0.751 nan 8.190 nan 0.000 0.448 7 L N 4.488 125.768 121.223 0.095 0.000 2.500 7 L HA 0.327 4.668 4.340 0.001 0.000 0.272 7 L C 0.103 176.940 176.870 -0.055 0.000 1.149 7 L CA 0.579 55.447 54.840 0.047 0.000 0.897 7 L CB 0.503 42.630 42.059 0.113 0.000 1.178 7 L HN 0.666 nan 8.230 nan 0.000 0.473 8 D N 4.902 125.205 120.400 -0.161 0.000 2.454 8 D HA 0.239 4.879 4.640 0.001 0.000 0.225 8 D C 0.082 176.284 176.300 -0.163 0.000 1.081 8 D CA -0.121 53.771 54.000 -0.180 0.000 0.864 8 D CB 0.532 41.177 40.800 -0.257 0.000 1.040 8 D HN 0.546 nan 8.370 nan 0.000 0.517 9 L N 2.599 123.816 121.223 -0.009 0.000 2.965 9 L HA 0.191 4.532 4.340 0.001 0.000 0.254 9 L C 0.950 177.889 176.870 0.115 0.000 1.220 9 L CA -0.467 54.427 54.840 0.091 0.000 1.023 9 L CB -0.183 41.912 42.059 0.060 0.000 1.355 9 L HN 0.285 nan 8.230 nan 0.000 0.545 10 S N -1.150 114.616 115.700 0.110 0.000 2.589 10 S HA 0.077 4.547 4.470 0.001 0.000 0.265 10 S C 1.132 175.791 174.600 0.098 0.000 1.342 10 S CA -0.526 57.727 58.200 0.089 0.000 1.005 10 S CB 1.211 64.455 63.200 0.073 0.000 0.909 10 S HN 0.159 nan 8.310 nan 0.000 0.555 11 E N 0.987 121.215 120.200 0.047 0.000 2.150 11 E HA -0.114 4.236 4.350 0.001 0.000 0.193 11 E C 1.386 177.990 176.600 0.008 0.000 0.985 11 E CA 1.149 57.559 56.400 0.016 0.000 0.814 11 E CB -0.545 29.156 29.700 0.002 0.000 0.752 11 E HN 0.728 nan 8.360 nan 0.000 0.466 12 D N 0.111 120.532 120.400 0.036 0.000 2.097 12 D HA -0.144 4.496 4.640 0.001 0.000 0.195 12 D C 1.627 177.952 176.300 0.041 0.000 0.989 12 D CA 0.685 54.704 54.000 0.032 0.000 0.827 12 D CB -0.349 40.482 40.800 0.051 0.000 0.966 12 D HN 0.125 nan 8.370 nan 0.000 0.456 13 F N 1.521 121.446 119.950 -0.041 0.000 2.113 13 F HA -0.060 4.468 4.527 0.001 0.000 0.297 13 F C 2.189 177.935 175.800 -0.090 0.000 1.103 13 F CA 1.325 59.291 58.000 -0.057 0.000 1.248 13 F CB -0.162 38.810 39.000 -0.045 0.000 0.999 13 F HN -0.212 nan 8.300 nan 0.000 0.475 14 R N -0.052 120.298 120.500 -0.249 0.000 2.103 14 R HA -0.211 4.129 4.340 0.001 0.000 0.242 14 R C 2.503 178.598 176.300 -0.341 0.000 1.142 14 R CA 1.859 57.749 56.100 -0.349 0.000 0.960 14 R CB -0.519 29.702 30.300 -0.131 0.000 0.858 14 R HN 0.293 nan 8.270 nan 0.000 0.439 15 R N 0.942 121.314 120.500 -0.213 0.000 2.073 15 R HA -0.179 4.162 4.340 0.001 0.000 0.234 15 R C 2.166 178.343 176.300 -0.206 0.000 1.134 15 R CA 1.810 57.810 56.100 -0.167 0.000 0.952 15 R CB -0.120 30.122 30.300 -0.097 0.000 0.850 15 R HN 0.269 nan 8.270 nan 0.000 0.433 16 E N 0.119 120.179 120.200 -0.234 0.000 2.077 16 E HA -0.219 4.131 4.350 0.001 0.000 0.193 16 E C 1.987 178.396 176.600 -0.319 0.000 0.989 16 E CA 1.208 57.478 56.400 -0.217 0.000 0.800 16 E CB -0.041 29.569 29.700 -0.150 0.000 0.746 16 E HN 0.248 nan 8.360 nan 0.000 0.452 17 L N 1.499 122.373 121.223 -0.581 0.000 2.017 17 L HA -0.157 4.184 4.340 0.001 0.000 0.208 17 L C 2.565 179.191 176.870 -0.406 0.000 1.073 17 L CA 1.989 56.449 54.840 -0.634 0.000 0.745 17 L CB -0.593 40.801 42.059 -1.108 0.000 0.894 17 L HN 0.016 nan 8.230 nan 0.000 0.432 18 R N -0.327 119.961 120.500 -0.354 0.000 2.091 18 R HA -0.254 4.086 4.340 0.001 0.000 0.238 18 R C 2.312 178.513 176.300 -0.165 0.000 1.136 18 R CA 1.975 57.937 56.100 -0.230 0.000 0.959 18 R CB -0.424 29.763 30.300 -0.187 0.000 0.856 18 R HN 0.651 nan 8.270 nan 0.000 0.437 19 E N -0.747 119.359 120.200 -0.157 0.000 2.077 19 E HA -0.156 4.195 4.350 0.001 0.000 0.193 19 E C 1.342 177.885 176.600 -0.094 0.000 0.989 19 E CA 1.834 58.170 56.400 -0.107 0.000 0.800 19 E CB 0.014 29.657 29.700 -0.094 0.000 0.746 19 E HN 0.375 nan 8.360 nan 0.000 0.452 20 T N 1.280 115.764 114.554 -0.116 0.000 2.770 20 T HA -0.057 4.294 4.350 0.001 0.000 0.263 20 T C 1.813 176.469 174.700 -0.074 0.000 1.039 20 T CA 1.067 63.116 62.100 -0.084 0.000 1.142 20 T CB -0.151 68.663 68.868 -0.089 0.000 0.868 20 T HN 0.167 nan 8.240 nan 0.000 0.435 21 L N 1.020 122.180 121.223 -0.104 0.000 2.362 21 L HA 0.008 4.348 4.340 0.001 0.000 0.219 21 L C 2.889 179.726 176.870 -0.055 0.000 1.134 21 L CA 0.557 55.351 54.840 -0.076 0.000 0.807 21 L CB -0.688 41.307 42.059 -0.106 0.000 0.927 21 L HN 0.238 nan 8.230 nan 0.000 0.447 22 A N -0.243 122.539 122.820 -0.063 0.000 2.070 22 A HA -0.151 4.169 4.320 0.001 0.000 0.220 22 A C 1.929 179.496 177.584 -0.028 0.000 1.159 22 A CA 1.245 53.254 52.037 -0.046 0.000 0.656 22 A CB -0.193 18.777 19.000 -0.049 0.000 0.800 22 A HN 0.325 nan 8.150 nan 0.000 0.453 23 E N -0.490 119.695 120.200 -0.025 0.000 2.465 23 E HA 0.142 4.493 4.350 0.001 0.000 0.191 23 E C 0.212 176.810 176.600 -0.002 0.000 1.053 23 E CA -0.092 56.301 56.400 -0.011 0.000 0.869 23 E CB -0.217 29.477 29.700 -0.009 0.000 0.977 23 E HN 0.667 nan 8.360 nan 0.000 0.483 24 M N 0.423 120.021 119.600 -0.004 0.000 2.252 24 M HA -0.047 4.434 4.480 0.001 0.000 0.333 24 M C 1.323 177.631 176.300 0.014 0.000 1.111 24 M CA -0.022 55.283 55.300 0.007 0.000 1.140 24 M CB 0.955 33.560 32.600 0.009 0.000 1.538 24 M HN -0.189 nan 8.290 nan 0.000 0.448 25 V N 2.279 122.207 119.914 0.024 0.000 2.543 25 V HA 0.018 4.139 4.120 0.001 0.000 0.232 25 V C 0.628 176.743 176.094 0.035 0.000 1.087 25 V CA 0.902 63.220 62.300 0.029 0.000 1.113 25 V CB -0.142 31.703 31.823 0.037 0.000 0.779 25 V HN 0.807 nan 8.190 nan 0.000 0.495 26 N N 0.597 119.325 118.700 0.047 0.000 2.489 26 N HA 0.356 5.096 4.740 0.001 0.000 0.284 26 N C -2.795 172.747 175.510 0.054 0.000 1.158 26 N CA -1.412 51.672 53.050 0.055 0.000 0.965 26 N CB 1.356 39.889 38.487 0.076 0.000 1.195 26 N HN 0.190 nan 8.380 nan 0.000 0.506 27 P HA 0.092 nan 4.420 nan 0.000 0.272 27 P C -1.048 176.294 177.300 0.070 0.000 1.223 27 P CA -0.064 63.069 63.100 0.054 0.000 0.784 27 P CB 0.765 32.495 31.700 0.050 0.000 0.923 28 V N 1.929 121.886 119.914 0.071 0.000 2.638 28 V HA 0.261 4.382 4.120 0.001 0.000 0.306 28 V C -0.050 176.092 176.094 0.080 0.000 1.052 28 V CA -0.599 61.762 62.300 0.101 0.000 0.885 28 V CB 1.924 33.822 31.823 0.126 0.000 0.999 28 V HN 0.468 nan 8.190 nan 0.000 0.424 29 E N 2.132 122.376 120.200 0.074 0.000 2.216 29 E HA 0.605 4.956 4.350 0.001 0.000 0.279 29 E C -1.233 175.224 176.600 -0.237 0.000 0.997 29 E CA -0.426 55.923 56.400 -0.084 0.000 0.817 29 E CB 2.717 32.396 29.700 -0.035 0.000 1.096 29 E HN 0.401 nan 8.360 nan 0.000 0.393 30 V N 3.932 123.529 119.914 -0.527 0.000 2.656 30 V HA 0.322 4.442 4.120 0.001 0.000 0.307 30 V C -1.653 173.926 176.094 -0.858 0.000 1.051 30 V CA -0.618 61.196 62.300 -0.810 0.000 0.893 30 V CB 1.541 32.908 31.823 -0.759 0.000 0.999 30 V HN 0.689 nan 8.190 nan 0.000 0.426 31 H N 4.153 122.943 119.070 -0.467 0.000 2.539 31 H HA 0.651 5.207 4.556 0.001 0.000 0.332 31 H C -0.583 174.474 175.328 -0.452 0.000 1.031 31 H CA -0.538 55.251 56.048 -0.433 0.000 1.206 31 H CB 1.846 31.359 29.762 -0.414 0.000 1.446 31 H HN 0.481 nan 8.280 nan 0.000 0.496 32 V N 4.822 124.413 119.914 -0.539 0.000 2.384 32 V HA 0.277 4.397 4.120 0.001 0.000 0.287 32 V C -0.703 175.054 176.094 -0.561 0.000 1.020 32 V CA -0.676 61.382 62.300 -0.403 0.000 0.850 32 V CB 0.276 31.882 31.823 -0.362 0.000 0.987 32 V HN 0.552 nan 8.190 nan 0.000 0.436 33 F N 5.857 125.662 119.950 -0.240 0.000 2.427 33 F HA 0.767 5.294 4.527 0.001 0.000 0.346 33 F C 0.096 175.812 175.800 -0.140 0.000 1.120 33 F CA -0.536 57.290 58.000 -0.290 0.000 1.033 33 F CB 1.207 39.808 39.000 -0.664 0.000 1.126 33 F HN 0.214 nan 8.300 nan 0.000 0.462 34 L N 1.419 122.653 121.223 0.018 0.000 2.301 34 L HA 0.786 5.126 4.340 0.001 0.000 0.249 34 L C -0.589 176.386 176.870 0.176 0.000 1.069 34 L CA -1.121 53.709 54.840 -0.016 0.000 0.865 34 L CB 2.457 44.318 42.059 -0.329 0.000 1.467 34 L HN 0.548 nan 8.230 nan 0.000 0.419 35 S N -1.850 113.989 115.700 0.232 0.000 2.536 35 S HA 0.431 4.902 4.470 0.001 0.000 0.287 35 S C -0.032 174.766 174.600 0.329 0.000 1.101 35 S CA -0.930 57.443 58.200 0.288 0.000 0.950 35 S CB 2.184 65.491 63.200 0.178 0.000 1.056 35 S HN 0.629 nan 8.310 nan 0.000 0.481 36 K N 1.214 121.791 120.400 0.295 0.000 2.209 36 K HA 0.005 4.325 4.320 0.001 0.000 0.204 36 K C 0.698 177.360 176.600 0.103 0.000 1.048 36 K CA 1.294 57.670 56.287 0.149 0.000 0.940 36 K CB -0.153 32.351 32.500 0.007 0.000 0.729 36 K HN 0.838 nan 8.250 nan 0.000 0.451 37 S N -2.607 113.151 115.700 0.097 0.000 2.588 37 S HA 0.563 5.034 4.470 0.001 0.000 0.275 37 S C 0.478 175.123 174.600 0.076 0.000 1.130 37 S CA -0.368 57.874 58.200 0.072 0.000 0.855 37 S CB 1.933 65.159 63.200 0.045 0.000 1.116 37 S HN 0.275 nan 8.310 nan 0.000 0.472 38 G N -0.584 108.256 108.800 0.068 0.000 2.159 38 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 38 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 38 G C 0.205 175.155 174.900 0.085 0.000 0.977 38 G CA 0.026 45.167 45.100 0.068 0.000 0.652 38 G HN 1.755 nan 8.290 nan 0.000 0.531 39 C N 0.726 120.083 119.300 0.096 0.000 2.653 39 C HA 0.693 5.154 4.460 0.001 0.000 0.291 39 C C 1.564 176.618 174.990 0.106 0.000 1.064 39 C CA 0.073 59.157 59.018 0.109 0.000 1.469 39 C CB 0.589 28.403 27.740 0.124 0.000 1.861 39 C HN 0.520 nan 8.230 nan 0.000 0.434 40 E N 2.118 122.382 120.200 0.106 0.000 2.118 40 E HA -0.182 4.169 4.350 0.001 0.000 0.195 40 E C 1.865 178.532 176.600 0.112 0.000 0.992 40 E CA 2.664 59.124 56.400 0.100 0.000 0.804 40 E CB 0.172 29.934 29.700 0.105 0.000 0.741 40 E HN 0.822 nan 8.360 nan 0.000 0.458 41 T N -3.033 111.606 114.554 0.142 0.000 3.107 41 T HA 0.082 4.432 4.350 0.001 0.000 0.249 41 T C 2.038 176.794 174.700 0.094 0.000 1.096 41 T CA 0.371 62.562 62.100 0.152 0.000 1.012 41 T CB -0.755 68.235 68.868 0.203 0.000 0.977 41 T HN 0.166 nan 8.240 nan 0.000 0.527 42 C N 1.769 121.123 119.300 0.089 0.000 2.413 42 C HA -0.046 4.415 4.460 0.001 0.000 0.276 42 C C 2.710 177.733 174.990 0.054 0.000 1.248 42 C CA 1.307 60.364 59.018 0.066 0.000 1.742 42 C CB -0.936 26.861 27.740 0.094 0.000 2.017 42 C HN 0.776 nan 8.230 nan 0.000 0.481 43 E N 0.774 121.017 120.200 0.073 0.000 2.058 43 E HA -0.251 4.100 4.350 0.001 0.000 0.194 43 E C 1.486 178.111 176.600 0.042 0.000 0.997 43 E CA 1.723 58.161 56.400 0.063 0.000 0.801 43 E CB -0.170 29.566 29.700 0.060 0.000 0.746 43 E HN 0.518 nan 8.360 nan 0.000 0.450 44 D N -0.353 120.078 120.400 0.052 0.000 2.144 44 D HA -0.112 4.528 4.640 0.001 0.000 0.199 44 D C 1.921 178.212 176.300 -0.016 0.000 0.984 44 D CA 1.546 55.572 54.000 0.045 0.000 0.834 44 D CB -0.397 40.478 40.800 0.124 0.000 0.955 44 D HN 0.218 nan 8.370 nan 0.000 0.465 45 T N 1.106 115.637 114.554 -0.038 0.000 2.746 45 T HA -0.139 4.211 4.350 0.001 0.000 0.267 45 T C 1.884 176.533 174.700 -0.085 0.000 1.039 45 T CA 0.466 62.511 62.100 -0.092 0.000 1.142 45 T CB -0.241 68.577 68.868 -0.082 0.000 0.866 45 T HN 0.038 nan 8.240 nan 0.000 0.444 46 L N 1.316 122.508 121.223 -0.051 0.000 2.056 46 L HA 0.026 4.366 4.340 0.001 0.000 0.207 46 L C 2.473 179.329 176.870 -0.023 0.000 1.078 46 L CA 1.628 56.439 54.840 -0.048 0.000 0.749 46 L CB -0.503 41.551 42.059 -0.009 0.000 0.901 46 L HN 0.075 nan 8.230 nan 0.000 0.433 47 R N -0.989 119.511 120.500 -0.000 0.000 2.083 47 R HA -0.193 4.147 4.340 0.001 0.000 0.237 47 R C 2.174 178.496 176.300 0.037 0.000 1.137 47 R CA 1.715 57.826 56.100 0.019 0.000 0.951 47 R CB -0.897 29.418 30.300 0.025 0.000 0.851 47 R HN 0.322 nan 8.270 nan 0.000 0.434 48 L N 0.693 121.927 121.223 0.018 0.000 1.989 48 L HA -0.172 4.168 4.340 0.001 0.000 0.211 48 L C 2.141 179.084 176.870 0.122 0.000 1.071 48 L CA 1.859 56.736 54.840 0.061 0.000 0.749 48 L CB -0.317 41.709 42.059 -0.056 0.000 0.890 48 L HN 0.112 nan 8.230 nan 0.000 0.431 49 M N -0.797 118.791 119.600 -0.020 0.000 2.296 49 M HA -0.103 4.377 4.480 0.001 0.000 0.265 49 M C 2.067 178.390 176.300 0.039 0.000 1.064 49 M CA 1.249 56.523 55.300 -0.043 0.000 1.109 49 M CB -1.182 31.318 32.600 -0.167 0.000 1.396 49 M HN 0.191 nan 8.290 nan 0.000 0.430 50 K N 0.411 120.825 120.400 0.023 0.000 2.097 50 K HA -0.022 4.298 4.320 0.001 0.000 0.205 50 K C 2.107 178.742 176.600 0.058 0.000 1.050 50 K CA 0.833 57.131 56.287 0.018 0.000 0.938 50 K CB -0.804 31.700 32.500 0.006 0.000 0.718 50 K HN 0.368 nan 8.250 nan 0.000 0.442 51 L N -0.056 121.232 121.223 0.109 0.000 2.017 51 L HA -0.156 4.185 4.340 0.001 0.000 0.208 51 L C 2.215 179.138 176.870 0.089 0.000 1.073 51 L CA 1.260 56.165 54.840 0.108 0.000 0.745 51 L CB -0.249 41.916 42.059 0.177 0.000 0.894 51 L HN -0.060 nan 8.230 nan 0.000 0.432 52 F N 0.792 120.742 119.950 0.000 0.000 2.095 52 F HA -0.274 4.253 4.527 0.001 0.000 0.298 52 F C 2.660 178.435 175.800 -0.041 0.000 1.104 52 F CA 2.107 60.096 58.000 -0.018 0.000 1.232 52 F CB -0.538 38.452 39.000 -0.017 0.000 0.987 52 F HN 0.264 nan 8.300 nan 0.000 0.475 53 E N 0.214 120.492 120.200 0.131 0.000 2.058 53 E HA -0.319 4.032 4.350 0.001 0.000 0.194 53 E C 2.188 178.786 176.600 -0.005 0.000 0.997 53 E CA 1.592 58.014 56.400 0.037 0.000 0.801 53 E CB -0.177 29.521 29.700 -0.003 0.000 0.746 53 E HN 0.336 nan 8.360 nan 0.000 0.450 54 E N 0.784 120.978 120.200 -0.011 0.000 2.085 54 E HA -0.211 4.140 4.350 0.001 0.000 0.194 54 E C 1.705 178.266 176.600 -0.064 0.000 0.994 54 E CA 1.690 58.070 56.400 -0.034 0.000 0.801 54 E CB -0.105 29.579 29.700 -0.027 0.000 0.743 54 E HN 0.240 nan 8.360 nan 0.000 0.453 55 E N 0.563 120.700 120.200 -0.106 0.000 2.482 55 E HA 0.018 4.369 4.350 0.001 0.000 0.196 55 E C 0.506 177.020 176.600 -0.143 0.000 1.047 55 E CA 0.624 56.927 56.400 -0.163 0.000 0.869 55 E CB -0.333 29.194 29.700 -0.288 0.000 0.836 55 E HN 0.323 nan 8.360 nan 0.000 0.520 56 S N 1.373 117.017 115.700 -0.094 0.000 2.593 56 S HA 0.290 4.760 4.470 0.001 0.000 0.269 56 S C -2.509 172.061 174.600 -0.051 0.000 1.334 56 S CA -1.391 56.772 58.200 -0.061 0.000 1.015 56 S CB 0.993 64.185 63.200 -0.014 0.000 0.912 56 S HN -0.225 nan 8.310 nan 0.000 0.541 57 P HA 0.260 nan 4.420 nan 0.000 0.269 57 P C -0.711 176.576 177.300 -0.022 0.000 1.215 57 P CA -0.173 62.908 63.100 -0.033 0.000 0.780 57 P CB 0.400 32.085 31.700 -0.025 0.000 0.898 58 T N 3.575 118.116 114.554 -0.021 0.000 2.786 58 T HA 0.451 4.802 4.350 0.001 0.000 0.283 58 T C -0.231 174.462 174.700 -0.011 0.000 0.992 58 T CA -0.624 61.467 62.100 -0.015 0.000 0.954 58 T CB 0.459 69.317 68.868 -0.018 0.000 0.934 58 T HN 0.237 nan 8.240 nan 0.000 0.440 59 R N 3.326 123.823 120.500 -0.005 0.000 2.468 59 R HA 0.374 4.714 4.340 0.001 0.000 0.302 59 R C -0.550 175.750 176.300 0.001 0.000 1.041 59 R CA -0.930 55.169 56.100 -0.002 0.000 0.899 59 R CB 0.738 31.039 30.300 0.001 0.000 1.167 59 R HN 0.639 nan 8.270 nan 0.000 0.483 60 N N 1.741 120.441 118.700 -0.000 0.000 2.746 60 N HA -0.179 4.562 4.740 0.001 0.000 0.250 60 N C 0.750 176.261 175.510 0.001 0.000 1.055 60 N CA 1.227 54.278 53.050 0.001 0.000 0.699 60 N CB -1.059 37.431 38.487 0.005 0.000 0.919 60 N HN 1.084 nan 8.380 nan 0.000 0.548 61 G N -2.116 106.682 108.800 -0.002 0.000 2.196 61 G HA2 -0.233 3.727 3.960 0.001 0.000 0.268 61 G HA3 -0.233 3.727 3.960 0.001 0.000 0.268 61 G C 0.480 175.378 174.900 -0.003 0.000 0.975 61 G CA 0.614 45.712 45.100 -0.004 0.000 0.648 61 G HN 1.076 nan 8.290 nan 0.000 0.538 62 G N 0.300 109.099 108.800 -0.001 0.000 2.377 62 G HA2 0.535 4.496 3.960 0.001 0.000 0.316 62 G HA3 0.535 4.496 3.960 0.001 0.000 0.316 62 G C 0.066 174.965 174.900 -0.002 0.000 1.115 62 G CA -0.533 44.567 45.100 0.000 0.000 0.952 62 G HN 0.147 nan 8.290 nan 0.000 0.441 63 K N 2.682 123.078 120.400 -0.008 0.000 2.447 63 K HA 0.069 4.389 4.320 0.001 0.000 0.281 63 K C 1.234 177.833 176.600 -0.002 0.000 1.031 63 K CA -0.546 55.735 56.287 -0.010 0.000 1.019 63 K CB 1.474 33.964 32.500 -0.018 0.000 0.918 63 K HN 0.277 nan 8.250 nan 0.000 0.476 64 L N 2.485 123.709 121.223 0.001 0.000 2.191 64 L HA -0.111 4.229 4.340 0.001 0.000 0.212 64 L C 0.848 177.732 176.870 0.023 0.000 1.103 64 L CA 0.948 55.796 54.840 0.013 0.000 0.769 64 L CB -0.386 41.679 42.059 0.011 0.000 0.908 64 L HN 0.423 nan 8.230 nan 0.000 0.438 65 L N 0.898 122.132 121.223 0.019 0.000 2.277 65 L HA 0.245 4.585 4.340 0.001 0.000 0.284 65 L C -0.022 176.839 176.870 -0.014 0.000 1.028 65 L CA -0.169 54.690 54.840 0.031 0.000 0.835 65 L CB 0.700 42.800 42.059 0.069 0.000 1.215 65 L HN -0.055 nan 8.230 nan 0.000 0.425 66 K N 5.818 126.194 120.400 -0.040 0.000 2.263 66 K HA 0.343 4.664 4.320 0.001 0.000 0.282 66 K C -0.804 175.687 176.600 -0.182 0.000 1.089 66 K CA -0.640 55.595 56.287 -0.087 0.000 0.907 66 K CB 1.003 33.465 32.500 -0.062 0.000 1.148 66 K HN 0.417 nan 8.250 nan 0.000 0.470 67 L N 3.456 124.569 121.223 -0.183 0.000 2.290 67 L HA 0.253 4.593 4.340 0.001 0.000 0.284 67 L C -1.132 175.536 176.870 -0.338 0.000 1.078 67 L CA -0.000 54.679 54.840 -0.269 0.000 0.815 67 L CB 0.464 42.405 42.059 -0.197 0.000 1.162 67 L HN 0.459 nan 8.230 nan 0.000 0.435 68 N N 3.608 122.004 118.700 -0.506 0.000 2.372 68 N HA 0.624 5.365 4.740 0.001 0.000 0.285 68 N C -1.450 173.503 175.510 -0.928 0.000 1.008 68 N CA -0.552 52.103 53.050 -0.657 0.000 0.880 68 N CB 2.252 40.366 38.487 -0.621 0.000 1.239 68 N HN 0.340 nan 8.380 nan 0.000 0.484 69 V N 2.638 122.016 119.914 -0.893 0.000 2.495 69 V HA 0.487 4.607 4.120 0.001 0.000 0.298 69 V C -1.065 174.486 176.094 -0.905 0.000 1.031 69 V CA -0.644 61.175 62.300 -0.802 0.000 0.871 69 V CB 0.396 31.985 31.823 -0.390 0.000 0.988 69 V HN 0.582 nan 8.190 nan 0.000 0.432 70 Y N 3.172 123.176 120.300 -0.493 0.000 2.462 70 Y HA 0.695 5.245 4.550 0.001 0.000 0.346 70 Y C -0.792 175.044 175.900 -0.106 0.000 0.976 70 Y CA -0.916 57.044 58.100 -0.233 0.000 1.044 70 Y CB 1.883 40.118 38.460 -0.376 0.000 1.230 70 Y HN 0.510 nan 8.280 nan 0.000 0.455 71 Y N 0.761 121.307 120.300 0.410 0.000 2.393 71 Y HA 0.380 4.930 4.550 0.001 0.000 0.341 71 Y C 1.312 177.271 175.900 0.098 0.000 0.988 71 Y CA -1.333 56.949 58.100 0.304 0.000 1.078 71 Y CB 1.850 40.383 38.460 0.121 0.000 1.203 71 Y HN 0.647 nan 8.280 nan 0.000 0.453 72 R N 1.359 121.776 120.500 -0.139 0.000 2.133 72 R HA -0.271 4.069 4.340 0.001 0.000 0.245 72 R C 1.861 177.941 176.300 -0.367 0.000 1.137 72 R CA 2.514 58.117 56.100 -0.828 0.000 0.947 72 R CB -0.143 29.896 30.300 -0.436 0.000 0.865 72 R HN 0.925 nan 8.270 nan 0.000 0.437 73 E N -0.454 119.689 120.200 -0.096 0.000 1.992 73 E HA -0.207 4.143 4.350 0.001 0.000 0.202 73 E C 1.687 178.286 176.600 -0.002 0.000 1.007 73 E CA 2.086 58.463 56.400 -0.039 0.000 0.857 73 E CB -0.260 29.439 29.700 -0.002 0.000 0.796 73 E HN 0.496 nan 8.360 nan 0.000 0.486 74 S N -0.308 115.426 115.700 0.057 0.000 2.507 74 S HA -0.097 4.373 4.470 0.001 0.000 0.235 74 S C 0.576 175.254 174.600 0.130 0.000 0.988 74 S CA 1.135 59.384 58.200 0.081 0.000 0.944 74 S CB 0.087 63.337 63.200 0.083 0.000 0.762 74 S HN 0.280 nan 8.310 nan 0.000 0.526 75 D N 1.155 121.660 120.400 0.175 0.000 2.772 75 D HA 0.277 4.918 4.640 0.001 0.000 0.272 75 D C 0.884 177.334 176.300 0.249 0.000 1.314 75 D CA -0.008 54.153 54.000 0.267 0.000 0.835 75 D CB 0.731 41.815 40.800 0.473 0.000 1.080 75 D HN 0.352 nan 8.370 nan 0.000 0.482 76 S N 1.192 116.943 115.700 0.085 0.000 2.374 76 S HA -0.197 4.273 4.470 0.001 0.000 0.227 76 S C 1.435 176.128 174.600 0.156 0.000 1.037 76 S CA 1.425 59.650 58.200 0.042 0.000 1.024 76 S CB 0.142 63.342 63.200 -0.000 0.000 0.861 76 S HN 0.203 nan 8.310 nan 0.000 0.456 77 D N 0.504 120.988 120.400 0.140 0.000 2.144 77 D HA -0.066 4.575 4.640 0.001 0.000 0.199 77 D C 2.003 178.405 176.300 0.170 0.000 0.984 77 D CA 0.980 55.057 54.000 0.130 0.000 0.834 77 D CB -0.280 40.579 40.800 0.098 0.000 0.955 77 D HN 0.285 nan 8.370 nan 0.000 0.465 78 K N 0.097 120.615 120.400 0.196 0.000 2.097 78 K HA -0.055 4.265 4.320 0.001 0.000 0.205 78 K C 1.825 178.604 176.600 0.299 0.000 1.050 78 K CA 0.497 56.862 56.287 0.130 0.000 0.938 78 K CB -0.489 31.841 32.500 -0.284 0.000 0.718 78 K HN 0.044 nan 8.250 nan 0.000 0.442 79 F N 0.379 120.415 119.950 0.144 0.000 2.134 79 F HA -0.142 4.386 4.527 0.001 0.000 0.299 79 F C 2.342 178.154 175.800 0.019 0.000 1.097 79 F CA 1.182 59.236 58.000 0.091 0.000 1.264 79 F CB -0.575 38.478 39.000 0.088 0.000 1.001 79 F HN -0.067 nan 8.300 nan 0.000 0.479 80 S N -0.714 115.124 115.700 0.230 0.000 2.368 80 S HA -0.200 4.270 4.470 0.001 0.000 0.224 80 S C 2.007 176.641 174.600 0.057 0.000 1.029 80 S CA 1.162 59.428 58.200 0.110 0.000 0.988 80 S CB -0.366 62.887 63.200 0.088 0.000 0.838 80 S HN 0.444 nan 8.310 nan 0.000 0.462 81 E N 0.239 120.486 120.200 0.080 0.000 2.058 81 E HA -0.156 4.194 4.350 0.001 0.000 0.194 81 E C 0.890 177.402 176.600 -0.146 0.000 0.997 81 E CA 1.170 57.556 56.400 -0.023 0.000 0.801 81 E CB -0.112 29.591 29.700 0.005 0.000 0.746 81 E HN 0.522 nan 8.360 nan 0.000 0.450 82 F N 0.545 120.405 119.950 -0.150 0.000 2.797 82 F HA 0.229 4.757 4.527 0.001 0.000 0.302 82 F C 0.271 175.904 175.800 -0.279 0.000 1.130 82 F CA 0.314 58.174 58.000 -0.233 0.000 1.387 82 F CB 0.204 39.008 39.000 -0.327 0.000 1.107 82 F HN -0.133 nan 8.300 nan 0.000 0.577 83 K N 0.424 120.785 120.400 -0.064 0.000 3.257 83 K HA -0.149 4.171 4.320 0.001 0.000 0.270 83 K C -0.914 175.592 176.600 -0.157 0.000 0.984 83 K CA -0.035 56.201 56.287 -0.085 0.000 0.739 83 K CB -1.825 30.622 32.500 -0.088 0.000 1.351 83 K HN 0.021 nan 8.250 nan 0.000 0.463 84 V N 1.152 120.917 119.914 -0.249 0.000 2.370 84 V HA 0.103 4.223 4.120 0.001 0.000 0.283 84 V C 1.155 177.225 176.094 -0.039 0.000 1.023 84 V CA -0.269 61.807 62.300 -0.373 0.000 0.857 84 V CB 1.533 32.673 31.823 -1.138 0.000 0.985 84 V HN 0.358 nan 8.190 nan 0.000 0.443 85 E N 3.338 123.542 120.200 0.007 0.000 2.290 85 E HA 0.223 4.574 4.350 0.001 0.000 0.199 85 E C 0.380 177.057 176.600 0.129 0.000 0.912 85 E CA 0.030 56.489 56.400 0.099 0.000 0.924 85 E CB 0.658 30.392 29.700 0.057 0.000 0.901 85 E HN 0.554 nan 8.360 nan 0.000 0.487 86 R N 1.137 121.685 120.500 0.081 0.000 2.668 86 R HA 0.477 4.818 4.340 0.001 0.000 0.279 86 R C -0.474 175.897 176.300 0.120 0.000 0.976 86 R CA -0.632 55.530 56.100 0.102 0.000 0.978 86 R CB 2.161 32.507 30.300 0.077 0.000 1.133 86 R HN -0.104 nan 8.270 nan 0.000 0.484 87 V N -1.215 118.788 119.914 0.149 0.000 2.876 87 V HA 0.619 4.740 4.120 0.001 0.000 0.312 87 V C -2.504 173.667 176.094 0.127 0.000 1.085 87 V CA -2.527 59.867 62.300 0.158 0.000 0.945 87 V CB 1.973 33.929 31.823 0.221 0.000 1.017 87 V HN 0.689 nan 8.190 nan 0.000 0.428 88 P HA 0.442 nan 4.420 nan 0.000 0.282 88 P C -0.557 176.799 177.300 0.094 0.000 1.249 88 P CA 0.072 63.226 63.100 0.091 0.000 0.806 88 P CB 1.487 33.217 31.700 0.050 0.000 0.984 89 T N 1.132 115.749 114.554 0.104 0.000 2.848 89 T HA 0.356 4.706 4.350 0.001 0.000 0.285 89 T C -0.604 174.187 174.700 0.153 0.000 0.995 89 T CA -0.394 61.773 62.100 0.112 0.000 0.970 89 T CB 1.182 70.044 68.868 -0.010 0.000 0.976 89 T HN 0.092 nan 8.240 nan 0.000 0.441 90 V N 2.847 122.854 119.914 0.156 0.000 2.350 90 V HA 0.810 4.930 4.120 0.001 0.000 0.285 90 V C -0.021 176.173 176.094 0.165 0.000 1.014 90 V CA -0.600 61.743 62.300 0.072 0.000 0.831 90 V CB 0.995 32.807 31.823 -0.019 0.000 1.000 90 V HN 1.085 nan 8.190 nan 0.000 0.433 91 A N 4.815 127.659 122.820 0.040 0.000 2.423 91 A HA 1.007 5.327 4.320 0.001 0.000 0.304 91 A C -1.335 176.166 177.584 -0.138 0.000 1.104 91 A CA -0.431 51.658 52.037 0.087 0.000 0.757 91 A CB 1.515 20.610 19.000 0.160 0.000 1.313 91 A HN 0.550 nan 8.150 nan 0.000 0.423 92 F N 0.215 120.236 119.950 0.118 0.000 2.639 92 F HA 0.740 5.267 4.527 0.001 0.000 0.339 92 F C 0.835 176.620 175.800 -0.025 0.000 1.071 92 F CA -0.337 57.706 58.000 0.072 0.000 0.994 92 F CB 0.771 39.719 39.000 -0.086 0.000 1.341 92 F HN 0.690 nan 8.300 nan 0.000 0.498 93 L N 0.036 121.284 121.223 0.043 0.000 6.706 93 L HA -0.279 4.061 4.340 0.001 0.000 0.053 93 L C 1.290 178.133 176.870 -0.046 0.000 1.950 93 L CA 1.157 55.775 54.840 -0.370 0.000 1.620 93 L CB -1.684 39.756 42.059 -1.031 0.000 2.781 93 L HN 0.924 nan 8.230 nan 0.000 1.068 94 G N -0.622 108.108 108.800 -0.116 0.000 3.448 94 G HA2 0.473 4.434 3.960 0.001 0.000 0.261 94 G HA3 0.473 4.434 3.960 0.001 0.000 0.261 94 G C 0.891 175.705 174.900 -0.142 0.000 1.173 94 G CA 0.827 45.802 45.100 -0.210 0.000 0.835 94 G HN 1.573 nan 8.290 nan 0.000 0.534 95 G N 0.170 109.036 108.800 0.111 0.000 2.179 95 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 95 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 95 G C 0.844 175.750 174.900 0.009 0.000 0.990 95 G CA 0.426 45.610 45.100 0.140 0.000 0.646 95 G HN 0.415 nan 8.290 nan 0.000 0.517 96 E N -0.382 119.804 120.200 -0.024 0.000 2.265 96 E HA 0.242 4.592 4.350 0.001 0.000 0.196 96 E C 0.976 177.549 176.600 -0.045 0.000 0.996 96 E CA 1.104 57.497 56.400 -0.010 0.000 0.832 96 E CB 0.263 29.995 29.700 0.052 0.000 0.756 96 E HN 0.448 nan 8.360 nan 0.000 0.491 97 V N 1.461 121.310 119.914 -0.108 0.000 2.444 97 V HA 0.493 4.613 4.120 0.001 0.000 0.294 97 V C -0.377 175.592 176.094 -0.208 0.000 1.022 97 V CA -0.736 61.371 62.300 -0.321 0.000 0.850 97 V CB 1.343 32.948 31.823 -0.363 0.000 0.992 97 V HN 0.194 nan 8.190 nan 0.000 0.426 98 R N 3.419 123.725 120.500 -0.324 0.000 2.712 98 R HA 0.496 4.836 4.340 0.001 0.000 0.272 98 R C -2.196 174.128 176.300 0.039 0.000 1.032 98 R CA -0.945 55.168 56.100 0.022 0.000 0.874 98 R CB 1.603 31.935 30.300 0.054 0.000 1.256 98 R HN 0.507 nan 8.270 nan 0.000 0.468 99 W N 1.375 122.755 121.300 0.134 0.000 2.532 99 W HA 0.367 5.028 4.660 0.000 0.000 0.321 99 W C -0.891 175.670 176.519 0.069 0.000 1.037 99 W CA -0.769 56.656 57.345 0.132 0.000 1.220 99 W CB 2.774 32.295 29.460 0.102 0.000 1.361 99 W HN 0.505 nan 8.180 nan 0.000 0.468 100 T N 2.664 117.356 114.554 0.231 0.000 2.929 100 T HA 0.553 4.904 4.350 0.001 0.000 0.331 100 T C 0.204 175.003 174.700 0.165 0.000 1.120 100 T CA -0.006 62.185 62.100 0.153 0.000 0.973 100 T CB 0.671 69.602 68.868 0.105 0.000 1.036 100 T HN 0.736 nan 8.240 nan 0.000 0.502 101 G N 2.703 111.600 108.800 0.162 0.000 2.528 101 G HA2 -0.000 3.960 3.960 0.001 0.000 0.681 101 G HA3 -0.000 3.960 3.960 0.001 0.000 0.681 101 G C -0.672 174.297 174.900 0.115 0.000 1.340 101 G CA -1.252 43.934 45.100 0.144 0.000 0.855 101 G HN 0.822 nan 8.290 nan 0.000 0.649 102 I N 3.051 123.640 120.570 0.031 0.000 2.821 102 I HA 0.238 4.409 4.170 0.001 0.000 0.294 102 I C -1.065 174.951 176.117 -0.168 0.000 1.210 102 I CA -1.515 59.713 61.300 -0.121 0.000 1.430 102 I CB 1.078 38.910 38.000 -0.281 0.000 1.356 102 I HN 0.298 nan 8.210 nan 0.000 0.563 103 P HA 0.164 nan 4.420 nan 0.000 0.220 103 P C -0.416 176.657 177.300 -0.378 0.000 1.778 103 P CA -0.158 62.660 63.100 -0.471 0.000 0.912 103 P CB -0.012 31.031 31.700 -1.095 0.000 1.861 104 A N 0.348 122.976 122.820 -0.321 0.000 2.257 104 A HA 0.721 5.042 4.320 0.001 0.000 0.290 104 A C 1.166 178.668 177.584 -0.136 0.000 1.201 104 A CA 0.355 52.212 52.037 -0.299 0.000 0.863 104 A CB -0.723 17.935 19.000 -0.569 0.000 1.256 104 A HN 0.462 nan 8.150 nan 0.000 0.506 105 G N -0.627 108.125 108.800 -0.080 0.000 2.596 105 G HA2 -0.274 3.686 3.960 0.001 0.000 0.295 105 G HA3 -0.274 3.686 3.960 0.001 0.000 0.295 105 G C 0.582 175.470 174.900 -0.020 0.000 1.240 105 G CA 0.553 45.644 45.100 -0.014 0.000 0.985 105 G HN 0.768 nan 8.290 nan 0.000 0.555 106 E N 1.021 121.231 120.200 0.016 0.000 2.265 106 E HA -0.073 4.277 4.350 0.001 0.000 0.196 106 E C 2.301 178.911 176.600 0.018 0.000 0.996 106 E CA 1.286 57.699 56.400 0.021 0.000 0.832 106 E CB -0.220 29.503 29.700 0.040 0.000 0.756 106 E HN 0.595 nan 8.360 nan 0.000 0.491 107 E N 0.514 120.727 120.200 0.022 0.000 2.338 107 E HA -0.100 4.251 4.350 0.001 0.000 0.197 107 E C 1.956 178.522 176.600 -0.057 0.000 1.007 107 E CA 0.144 56.569 56.400 0.041 0.000 0.849 107 E CB -0.078 29.657 29.700 0.059 0.000 0.774 107 E HN 0.275 nan 8.360 nan 0.000 0.506 108 I N 0.899 121.434 120.570 -0.059 0.000 2.264 108 I HA -0.273 3.897 4.170 0.001 0.000 0.248 108 I C 2.188 178.360 176.117 0.091 0.000 1.111 108 I CA 1.172 62.479 61.300 0.012 0.000 1.382 108 I CB -0.734 37.318 38.000 0.087 0.000 1.060 108 I HN 0.127 nan 8.210 nan 0.000 0.418 109 R N 0.798 121.332 120.500 0.057 0.000 2.073 109 R HA -0.111 4.229 4.340 0.001 0.000 0.234 109 R C 2.373 178.698 176.300 0.042 0.000 1.134 109 R CA 1.614 57.740 56.100 0.043 0.000 0.952 109 R CB -0.455 29.828 30.300 -0.029 0.000 0.850 109 R HN 0.350 nan 8.270 nan 0.000 0.433 110 A N 1.259 124.118 122.820 0.064 0.000 1.929 110 A HA -0.108 4.212 4.320 0.001 0.000 0.216 110 A C 2.093 179.831 177.584 0.257 0.000 1.176 110 A CA 0.808 52.950 52.037 0.175 0.000 0.628 110 A CB -0.350 18.833 19.000 0.305 0.000 0.816 110 A HN 0.216 nan 8.150 nan 0.000 0.444 111 L N 0.012 121.255 121.223 0.034 0.000 2.017 111 L HA -0.100 4.241 4.340 0.001 0.000 0.208 111 L C 2.364 179.235 176.870 0.001 0.000 1.073 111 L CA 1.937 56.624 54.840 -0.254 0.000 0.745 111 L CB -0.604 41.048 42.059 -0.680 0.000 0.894 111 L HN 0.146 nan 8.230 nan 0.000 0.432 112 V N -0.259 119.742 119.914 0.146 0.000 2.295 112 V HA -0.271 3.850 4.120 0.001 0.000 0.246 112 V C 2.650 178.795 176.094 0.084 0.000 1.049 112 V CA 1.870 64.295 62.300 0.209 0.000 1.024 112 V CB -0.677 31.259 31.823 0.190 0.000 0.648 112 V HN 0.523 nan 8.190 nan 0.000 0.447 113 E N 0.276 120.513 120.200 0.062 0.000 2.077 113 E HA -0.175 4.176 4.350 0.001 0.000 0.193 113 E C 2.042 178.635 176.600 -0.012 0.000 0.989 113 E CA 1.518 57.937 56.400 0.030 0.000 0.800 113 E CB -0.405 29.316 29.700 0.034 0.000 0.746 113 E HN 0.342 nan 8.360 nan 0.000 0.452 114 V N 0.572 120.475 119.914 -0.019 0.000 2.343 114 V HA -0.248 3.872 4.120 0.001 0.000 0.247 114 V C 2.347 178.239 176.094 -0.336 0.000 1.051 114 V CA 1.806 64.001 62.300 -0.175 0.000 1.036 114 V CB -0.411 31.319 31.823 -0.155 0.000 0.654 114 V HN 0.325 nan 8.190 nan 0.000 0.451 115 I N -0.922 119.500 120.570 -0.248 0.000 2.179 115 I HA -0.273 3.897 4.170 0.001 0.000 0.242 115 I C 2.560 178.627 176.117 -0.084 0.000 1.088 115 I CA 1.386 62.595 61.300 -0.151 0.000 1.357 115 I CB -0.343 37.696 38.000 0.065 0.000 1.051 115 I HN 0.260 nan 8.210 nan 0.000 0.409 116 M N 0.156 119.731 119.600 -0.042 0.000 2.086 116 M HA -0.173 4.307 4.480 0.001 0.000 0.261 116 M C 2.398 178.681 176.300 -0.028 0.000 1.067 116 M CA 1.779 57.068 55.300 -0.018 0.000 1.116 116 M CB -1.282 31.319 32.600 0.002 0.000 1.348 116 M HN 0.206 nan 8.290 nan 0.000 0.407 117 R N -0.295 120.173 120.500 -0.053 0.000 2.075 117 R HA -0.093 4.248 4.340 0.001 0.000 0.232 117 R C 2.187 178.445 176.300 -0.069 0.000 1.126 117 R CA 0.967 57.054 56.100 -0.022 0.000 0.963 117 R CB -0.519 29.783 30.300 0.004 0.000 0.858 117 R HN 0.212 nan 8.270 nan 0.000 0.435 118 L N 0.475 121.522 121.223 -0.293 0.000 2.083 118 L HA -0.136 4.205 4.340 0.001 0.000 0.209 118 L C 2.519 179.358 176.870 -0.053 0.000 1.083 118 L CA 1.586 56.190 54.840 -0.393 0.000 0.752 118 L CB -0.740 41.018 42.059 -0.502 0.000 0.899 118 L HN 0.104 nan 8.230 nan 0.000 0.433 119 S N -0.605 115.076 115.700 -0.032 0.000 2.382 119 S HA -0.179 4.292 4.470 0.001 0.000 0.228 119 S C 1.648 176.283 174.600 0.058 0.000 1.027 119 S CA 1.296 59.512 58.200 0.027 0.000 0.991 119 S CB -0.133 63.078 63.200 0.018 0.000 0.823 119 S HN 0.581 nan 8.310 nan 0.000 0.469 120 E N 0.560 120.798 120.200 0.062 0.000 2.489 120 E HA 0.063 4.413 4.350 0.001 0.000 0.193 120 E C -0.375 176.297 176.600 0.121 0.000 1.057 120 E CA 0.224 56.671 56.400 0.079 0.000 0.866 120 E CB 0.064 29.803 29.700 0.064 0.000 0.916 120 E HN 0.390 nan 8.360 nan 0.000 0.500 121 D N 1.688 122.199 120.400 0.186 0.000 2.737 121 D HA -0.195 4.445 4.640 0.001 0.000 0.233 121 D C -0.322 176.103 176.300 0.209 0.000 1.155 121 D CA 1.359 55.513 54.000 0.256 0.000 0.667 121 D CB -0.820 40.081 40.800 0.168 0.000 1.060 121 D HN 0.263 nan 8.370 nan 0.000 0.427 122 E N -0.533 119.815 120.200 0.248 0.000 2.281 122 E HA 0.352 4.703 4.350 0.001 0.000 0.266 122 E C 0.761 177.508 176.600 0.245 0.000 0.893 122 E CA -0.307 56.195 56.400 0.169 0.000 0.798 122 E CB 1.255 31.017 29.700 0.102 0.000 1.245 122 E HN -0.107 nan 8.360 nan 0.000 0.410 123 S N 3.047 118.867 115.700 0.199 0.000 2.453 123 S HA 0.140 4.611 4.470 0.001 0.000 0.231 123 S C 1.674 176.356 174.600 0.137 0.000 1.005 123 S CA 0.637 58.984 58.200 0.246 0.000 0.949 123 S CB -0.295 62.966 63.200 0.103 0.000 0.774 123 S HN 1.340 nan 8.310 nan 0.000 0.510 124 G N 0.785 109.633 108.800 0.081 0.000 2.159 124 G HA2 -0.222 3.739 3.960 0.001 0.000 0.256 124 G HA3 -0.222 3.739 3.960 0.001 0.000 0.256 124 G C -0.022 174.902 174.900 0.039 0.000 0.977 124 G CA 0.398 45.534 45.100 0.060 0.000 0.652 124 G HN 0.553 nan 8.290 nan 0.000 0.531 125 L N 0.405 121.634 121.223 0.009 0.000 2.456 125 L HA 0.448 4.788 4.340 0.001 0.000 0.257 125 L C 1.108 177.958 176.870 -0.034 0.000 1.162 125 L CA -0.873 53.951 54.840 -0.027 0.000 0.808 125 L CB 0.406 42.382 42.059 -0.138 0.000 1.136 125 L HN 0.234 nan 8.230 nan 0.000 0.466 126 E N 0.419 120.603 120.200 -0.028 0.000 2.408 126 E HA -0.061 4.289 4.350 0.001 0.000 0.259 126 E C -0.048 176.525 176.600 -0.046 0.000 1.110 126 E CA -0.528 55.858 56.400 -0.022 0.000 0.929 126 E CB 0.649 30.347 29.700 -0.005 0.000 0.971 126 E HN 0.477 nan 8.360 nan 0.000 0.438 127 D N 1.628 122.008 120.400 -0.033 0.000 2.116 127 D HA -0.201 4.439 4.640 0.001 0.000 0.193 127 D C 1.799 178.070 176.300 -0.048 0.000 0.998 127 D CA 1.738 55.715 54.000 -0.040 0.000 0.836 127 D CB -0.371 40.413 40.800 -0.027 0.000 0.951 127 D HN 0.549 nan 8.370 nan 0.000 0.449 128 A N 0.246 123.043 122.820 -0.038 0.000 1.940 128 A HA -0.191 4.129 4.320 0.001 0.000 0.219 128 A C 2.371 179.922 177.584 -0.056 0.000 1.176 128 A CA 2.260 54.275 52.037 -0.037 0.000 0.631 128 A CB -0.901 18.086 19.000 -0.022 0.000 0.814 128 A HN 0.252 nan 8.150 nan 0.000 0.446 129 T N 0.067 114.574 114.554 -0.080 0.000 2.737 129 T HA -0.121 4.229 4.350 0.001 0.000 0.265 129 T C 1.906 176.493 174.700 -0.188 0.000 1.038 129 T CA 1.637 63.645 62.100 -0.154 0.000 1.144 129 T CB -0.209 68.511 68.868 -0.246 0.000 0.866 129 T HN 0.565 nan 8.240 nan 0.000 0.434 130 K N 1.108 121.413 120.400 -0.157 0.000 2.063 130 K HA -0.129 4.192 4.320 0.001 0.000 0.208 130 K C 2.399 178.936 176.600 -0.104 0.000 1.048 130 K CA 1.416 57.619 56.287 -0.141 0.000 0.928 130 K CB -0.153 32.282 32.500 -0.109 0.000 0.713 130 K HN 0.498 nan 8.250 nan 0.000 0.442 131 E N 0.570 120.722 120.200 -0.079 0.000 2.106 131 E HA -0.154 4.196 4.350 0.001 0.000 0.192 131 E C 2.073 178.640 176.600 -0.054 0.000 0.984 131 E CA 0.956 57.320 56.400 -0.059 0.000 0.806 131 E CB -0.089 29.584 29.700 -0.045 0.000 0.750 131 E HN 0.333 nan 8.360 nan 0.000 0.458 132 A N 1.042 123.828 122.820 -0.057 0.000 1.898 132 A HA -0.130 4.190 4.320 0.001 0.000 0.216 132 A C 2.061 179.620 177.584 -0.040 0.000 1.181 132 A CA 0.898 52.911 52.037 -0.040 0.000 0.620 132 A CB -0.302 18.681 19.000 -0.028 0.000 0.819 132 A HN 0.094 nan 8.150 nan 0.000 0.442 133 L N 0.163 121.344 121.223 -0.070 0.000 2.201 133 L HA -0.103 4.237 4.340 0.001 0.000 0.212 133 L C 2.306 179.149 176.870 -0.045 0.000 1.105 133 L CA 2.021 56.827 54.840 -0.057 0.000 0.775 133 L CB -0.817 41.175 42.059 -0.112 0.000 0.913 133 L HN 0.528 nan 8.230 nan 0.000 0.440 134 K N -0.303 120.062 120.400 -0.058 0.000 2.032 134 K HA -0.169 4.152 4.320 0.001 0.000 0.209 134 K C 1.885 178.460 176.600 -0.042 0.000 1.048 134 K CA 1.865 58.119 56.287 -0.056 0.000 0.927 134 K CB 0.036 32.501 32.500 -0.058 0.000 0.712 134 K HN 0.438 nan 8.250 nan 0.000 0.441 135 S N 0.217 115.897 115.700 -0.033 0.000 2.540 135 S HA 0.073 4.544 4.470 0.001 0.000 0.218 135 S C 0.491 175.083 174.600 -0.015 0.000 0.977 135 S CA -0.627 57.559 58.200 -0.025 0.000 0.918 135 S CB -0.134 63.052 63.200 -0.023 0.000 0.806 135 S HN 0.258 nan 8.310 nan 0.000 0.496 136 L N 3.303 124.520 121.223 -0.009 0.000 2.667 136 L HA 0.158 4.499 4.340 0.001 0.000 0.278 136 L C -0.219 176.654 176.870 0.006 0.000 1.217 136 L CA 0.828 55.670 54.840 0.004 0.000 0.935 136 L CB -0.094 41.977 42.059 0.019 0.000 1.193 136 L HN 0.168 nan 8.230 nan 0.000 0.493 137 K N 4.340 124.744 120.400 0.006 0.000 2.164 137 K HA 0.792 5.112 4.320 0.001 0.000 0.258 137 K C -0.106 176.502 176.600 0.014 0.000 0.951 137 K CA -0.402 55.889 56.287 0.007 0.000 0.844 137 K CB 1.582 34.083 32.500 0.002 0.000 1.099 137 K HN 0.965 nan 8.250 nan 0.000 0.435 138 G N 1.964 110.774 108.800 0.016 0.000 2.907 138 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 138 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 138 G C -0.978 173.942 174.900 0.033 0.000 1.115 138 G CA -0.997 44.117 45.100 0.023 0.000 0.760 138 G HN 0.533 nan 8.290 nan 0.000 0.620 139 R N -0.372 120.151 120.500 0.038 0.000 2.490 139 R HA 0.501 4.841 4.340 0.001 0.000 0.280 139 R C -0.043 176.298 176.300 0.068 0.000 1.077 139 R CA -0.343 55.786 56.100 0.049 0.000 1.065 139 R CB 1.310 31.636 30.300 0.044 0.000 1.003 139 R HN 0.419 nan 8.270 nan 0.000 0.470 140 V N 3.357 123.322 119.914 0.083 0.000 2.482 140 V HA 0.119 4.239 4.120 0.001 0.000 0.295 140 V C -0.842 175.349 176.094 0.161 0.000 1.026 140 V CA -0.791 61.571 62.300 0.103 0.000 0.856 140 V CB 1.365 33.236 31.823 0.080 0.000 1.001 140 V HN 0.658 nan 8.190 nan 0.000 0.424 141 H N 5.767 124.864 119.070 0.045 0.000 2.638 141 H HA 0.577 5.133 4.556 0.001 0.000 0.303 141 H C -0.747 174.604 175.328 0.039 0.000 1.034 141 H CA -1.002 55.074 56.048 0.045 0.000 1.225 141 H CB 0.828 30.613 29.762 0.039 0.000 1.394 141 H HN 0.578 nan 8.280 nan 0.000 0.477 142 I N 4.539 125.283 120.570 0.290 0.000 2.331 142 I HA 0.194 4.365 4.170 0.001 0.000 0.292 142 I C 0.040 176.188 176.117 0.051 0.000 0.998 142 I CA -0.299 61.076 61.300 0.123 0.000 1.267 142 I CB 1.117 39.237 38.000 0.200 0.000 1.386 142 I HN 0.482 nan 8.210 nan 0.000 0.476 143 E N 4.751 124.885 120.200 -0.110 0.000 2.186 143 E HA 0.294 4.645 4.350 0.001 0.000 0.255 143 E C -1.044 175.497 176.600 -0.099 0.000 0.881 143 E CA -0.511 55.823 56.400 -0.111 0.000 0.752 143 E CB 1.687 31.275 29.700 -0.187 0.000 1.176 143 E HN 0.456 nan 8.360 nan 0.000 0.421 144 T N 4.244 118.754 114.554 -0.074 0.000 2.762 144 T HA 0.249 4.600 4.350 0.001 0.000 0.303 144 T C 0.303 174.972 174.700 -0.052 0.000 0.977 144 T CA -0.650 61.399 62.100 -0.084 0.000 0.961 144 T CB 0.090 68.867 68.868 -0.152 0.000 0.944 144 T HN 0.264 nan 8.240 nan 0.000 0.481 145 I N 6.304 126.859 120.570 -0.026 0.000 2.471 145 I HA 0.396 4.566 4.170 0.001 0.000 0.286 145 I C 0.619 176.743 176.117 0.012 0.000 1.079 145 I CA -0.383 60.920 61.300 0.005 0.000 1.398 145 I CB -0.530 37.483 38.000 0.022 0.000 1.403 145 I HN 0.645 nan 8.210 nan 0.000 0.530 146 I N 2.831 123.419 120.570 0.031 0.000 3.354 146 I HA 0.837 5.008 4.170 0.001 0.000 0.316 146 I C -0.423 175.744 176.117 0.084 0.000 1.182 146 I CA -0.740 60.596 61.300 0.058 0.000 0.942 146 I CB 2.587 40.636 38.000 0.081 0.000 1.299 146 I HN 0.524 nan 8.210 nan 0.000 0.473 147 T N -2.110 112.519 114.554 0.125 0.000 2.896 147 T HA 0.566 4.917 4.350 0.001 0.000 0.297 147 T C -2.575 172.242 174.700 0.196 0.000 1.108 147 T CA -1.718 60.508 62.100 0.209 0.000 1.004 147 T CB 1.965 71.004 68.868 0.285 0.000 1.159 147 T HN 0.436 nan 8.240 nan 0.000 0.499 148 P HA -0.004 nan 4.420 nan 0.000 0.217 148 P C 1.564 178.942 177.300 0.130 0.000 1.150 148 P CA 0.878 64.079 63.100 0.169 0.000 0.832 148 P CB 0.028 31.861 31.700 0.222 0.000 0.787 149 S N -1.507 114.279 115.700 0.144 0.000 2.461 149 S HA -0.073 4.397 4.470 0.001 0.000 0.228 149 S C 1.051 175.688 174.600 0.061 0.000 1.005 149 S CA 0.125 58.381 58.200 0.092 0.000 0.942 149 S CB -1.134 62.120 63.200 0.091 0.000 0.776 149 S HN 0.263 nan 8.310 nan 0.000 0.514 150 C N 4.731 124.076 119.300 0.075 0.000 2.531 150 C HA 0.106 4.567 4.460 0.001 0.000 0.401 150 C C -1.098 173.909 174.990 0.029 0.000 1.473 150 C CA -1.609 57.431 59.018 0.037 0.000 1.472 150 C CB -0.101 27.679 27.740 0.066 0.000 2.429 150 C HN 0.293 nan 8.230 nan 0.000 0.620 151 P HA -0.072 nan 4.420 nan 0.000 0.217 151 P C 0.722 178.176 177.300 0.257 0.000 1.150 151 P CA 1.733 64.831 63.100 -0.003 0.000 0.832 151 P CB -0.045 31.530 31.700 -0.209 0.000 0.787 152 Y N -2.433 117.970 120.300 0.171 0.000 2.510 152 Y HA -0.014 4.537 4.550 0.001 0.000 0.273 152 Y C 2.342 178.377 175.900 0.225 0.000 1.119 152 Y CA -0.617 57.644 58.100 0.268 0.000 1.286 152 Y CB -0.616 37.932 38.460 0.147 0.000 1.061 152 Y HN -0.052 nan 8.280 nan 0.000 0.542 153 C N 1.110 120.561 119.300 0.252 0.000 2.401 153 C HA -0.178 4.283 4.460 0.001 0.000 0.276 153 C C 0.013 175.050 174.990 0.079 0.000 1.233 153 C CA 1.020 60.121 59.018 0.139 0.000 1.753 153 C CB -1.604 26.197 27.740 0.102 0.000 2.029 153 C HN 0.415 nan 8.230 nan 0.000 0.478 154 P HA -0.148 nan 4.420 nan 0.000 0.216 154 P C 0.917 178.122 177.300 -0.158 0.000 1.153 154 P CA 1.687 64.733 63.100 -0.091 0.000 0.858 154 P CB -0.220 31.343 31.700 -0.228 0.000 0.789 155 Y N -0.627 119.681 120.300 0.014 0.000 2.242 155 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 155 Y C 2.593 178.416 175.900 -0.128 0.000 1.137 155 Y CA 1.059 59.130 58.100 -0.049 0.000 1.181 155 Y CB -1.361 37.059 38.460 -0.067 0.000 0.989 155 Y HN -0.094 nan 8.280 nan 0.000 0.527 156 A N -0.205 122.628 122.820 0.021 0.000 1.898 156 A HA -0.118 4.202 4.320 0.001 0.000 0.216 156 A C 2.365 179.789 177.584 -0.268 0.000 1.181 156 A CA 1.771 53.718 52.037 -0.150 0.000 0.620 156 A CB -1.170 17.781 19.000 -0.082 0.000 0.819 156 A HN 0.236 nan 8.150 nan 0.000 0.442 157 V N -0.091 119.676 119.914 -0.246 0.000 2.295 157 V HA -0.240 3.881 4.120 0.001 0.000 0.246 157 V C 2.509 178.300 176.094 -0.506 0.000 1.049 157 V CA 1.997 64.008 62.300 -0.480 0.000 1.024 157 V CB -0.823 30.761 31.823 -0.400 0.000 0.648 157 V HN 0.605 nan 8.190 nan 0.000 0.447 158 L N -0.224 120.865 121.223 -0.223 0.000 2.012 158 L HA -0.172 4.169 4.340 0.001 0.000 0.210 158 L C 2.217 179.061 176.870 -0.043 0.000 1.073 158 L CA 2.031 56.823 54.840 -0.080 0.000 0.748 158 L CB -0.789 41.260 42.059 -0.016 0.000 0.891 158 L HN 0.291 nan 8.230 nan 0.000 0.431 159 L N -0.044 121.114 121.223 -0.109 0.000 1.989 159 L HA -0.145 4.196 4.340 0.001 0.000 0.211 159 L C 2.533 179.371 176.870 -0.054 0.000 1.071 159 L CA 2.323 57.106 54.840 -0.096 0.000 0.749 159 L CB -1.179 40.673 42.059 -0.344 0.000 0.890 159 L HN 0.311 nan 8.230 nan 0.000 0.431 160 A N -1.670 120.971 122.820 -0.299 0.000 1.902 160 A HA -0.255 4.066 4.320 0.001 0.000 0.217 160 A C 2.175 179.886 177.584 0.212 0.000 1.181 160 A CA 1.787 53.773 52.037 -0.085 0.000 0.623 160 A CB -0.984 17.913 19.000 -0.172 0.000 0.818 160 A HN 0.671 nan 8.150 nan 0.000 0.443 161 H N -1.008 118.047 119.070 -0.026 0.000 2.387 161 H HA -0.043 4.513 4.556 0.001 0.000 0.299 161 H C 2.053 177.452 175.328 0.118 0.000 1.090 161 H CA 1.653 57.684 56.048 -0.027 0.000 1.332 161 H CB -0.280 29.373 29.762 -0.181 0.000 1.386 161 H HN 0.318 nan 8.280 nan 0.000 0.516 162 M N -0.915 118.867 119.600 0.302 0.000 2.254 162 M HA -0.078 4.402 4.480 0.001 0.000 0.265 162 M C 2.058 178.553 176.300 0.325 0.000 1.066 162 M CA 0.857 56.346 55.300 0.315 0.000 1.123 162 M CB -1.058 31.691 32.600 0.248 0.000 1.388 162 M HN 0.172 nan 8.290 nan 0.000 0.425 163 F N 0.532 120.595 119.950 0.187 0.000 2.113 163 F HA -0.170 4.358 4.527 0.001 0.000 0.297 163 F C 2.520 178.428 175.800 0.181 0.000 1.103 163 F CA 1.325 59.440 58.000 0.192 0.000 1.248 163 F CB -0.381 38.790 39.000 0.286 0.000 0.999 163 F HN 0.174 nan 8.300 nan 0.000 0.475 164 A N -0.767 122.286 122.820 0.388 0.000 1.902 164 A HA -0.279 4.041 4.320 0.001 0.000 0.217 164 A C 2.016 179.780 177.584 0.301 0.000 1.181 164 A CA 1.667 53.876 52.037 0.287 0.000 0.623 164 A CB -1.503 17.628 19.000 0.219 0.000 0.818 164 A HN 0.609 nan 8.150 nan 0.000 0.443 165 Y N 0.221 120.602 120.300 0.135 0.000 2.114 165 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 165 Y C 2.501 178.530 175.900 0.215 0.000 1.143 165 Y CA 2.049 60.227 58.100 0.131 0.000 1.135 165 Y CB -0.081 38.407 38.460 0.048 0.000 0.980 165 Y HN 0.397 nan 8.280 nan 0.000 0.499 166 E N 0.950 121.120 120.200 -0.050 0.000 2.058 166 E HA -0.235 4.115 4.350 0.001 0.000 0.194 166 E C 2.144 178.689 176.600 -0.091 0.000 0.997 166 E CA 1.734 58.013 56.400 -0.201 0.000 0.801 166 E CB -0.586 29.006 29.700 -0.180 0.000 0.746 166 E HN 0.541 nan 8.360 nan 0.000 0.450 167 A N -0.257 122.575 122.820 0.020 0.000 1.877 167 A HA -0.147 4.173 4.320 0.001 0.000 0.216 167 A C 2.210 179.841 177.584 0.079 0.000 1.186 167 A CA 1.532 53.594 52.037 0.042 0.000 0.620 167 A CB -1.363 17.694 19.000 0.094 0.000 0.822 167 A HN 0.618 nan 8.150 nan 0.000 0.443 168 W N 1.832 123.120 121.300 -0.020 0.000 2.335 168 W HA -0.254 4.406 4.660 0.000 0.000 0.311 168 W C 2.288 178.787 176.519 -0.032 0.000 1.213 168 W CA 2.455 59.804 57.345 0.006 0.000 1.274 168 W CB 0.051 29.565 29.460 0.089 0.000 1.148 168 W HN 0.388 nan 8.180 nan 0.000 0.498 169 K N -0.102 120.403 120.400 0.175 0.000 2.362 169 K HA -0.146 4.175 4.320 0.001 0.000 0.200 169 K C 1.407 177.877 176.600 -0.216 0.000 1.046 169 K CA 1.509 57.752 56.287 -0.074 0.000 0.952 169 K CB -0.583 31.859 32.500 -0.097 0.000 0.753 169 K HN 0.337 nan 8.250 nan 0.000 0.466 170 Q N 0.323 120.016 119.800 -0.179 0.000 2.320 170 Q HA 0.103 4.444 4.340 0.001 0.000 0.201 170 Q C 0.176 176.069 176.000 -0.178 0.000 0.910 170 Q CA 0.296 56.005 55.803 -0.157 0.000 0.946 170 Q CB 0.691 29.360 28.738 -0.115 0.000 1.062 170 Q HN 0.666 nan 8.270 nan 0.000 0.503 171 G N 2.389 111.027 108.800 -0.270 0.000 2.160 171 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 171 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 171 G C -0.077 174.716 174.900 -0.178 0.000 1.022 171 G CA 0.358 45.298 45.100 -0.267 0.000 0.741 171 G HN 0.355 nan 8.290 nan 0.000 0.508 172 N N 0.189 118.807 118.700 -0.138 0.000 2.765 172 N HA 0.365 5.105 4.740 0.001 0.000 0.277 172 N C -2.062 173.442 175.510 -0.011 0.000 1.750 172 N CA -1.659 51.352 53.050 -0.066 0.000 0.827 172 N CB 1.251 39.711 38.487 -0.046 0.000 1.200 172 N HN 0.122 nan 8.380 nan 0.000 0.494 173 P HA 0.017 nan 4.420 nan 0.000 0.232 173 P C 0.790 178.146 177.300 0.093 0.000 1.738 173 P CA 0.001 63.171 63.100 0.115 0.000 0.948 173 P CB -0.223 31.568 31.700 0.152 0.000 1.943 174 V N -2.365 117.593 119.914 0.074 0.000 3.623 174 V HA 0.214 4.335 4.120 0.001 0.000 0.271 174 V C 0.862 177.006 176.094 0.082 0.000 1.248 174 V CA 0.263 62.600 62.300 0.060 0.000 1.156 174 V CB -0.700 31.149 31.823 0.043 0.000 0.870 174 V HN 0.021 nan 8.190 nan 0.000 0.453 175 I N 1.914 122.555 120.570 0.117 0.000 2.378 175 I HA 0.468 4.639 4.170 0.001 0.000 0.291 175 I C -0.860 175.335 176.117 0.130 0.000 0.992 175 I CA -0.780 60.603 61.300 0.139 0.000 1.154 175 I CB 1.946 40.061 38.000 0.192 0.000 1.315 175 I HN 0.120 nan 8.210 nan 0.000 0.448 176 L N 6.585 127.872 121.223 0.107 0.000 2.294 176 L HA 0.457 4.798 4.340 0.001 0.000 0.283 176 L C -0.298 176.668 176.870 0.160 0.000 1.015 176 L CA 0.166 55.041 54.840 0.058 0.000 0.831 176 L CB 1.475 43.458 42.059 -0.127 0.000 1.217 176 L HN 0.524 nan 8.230 nan 0.000 0.420 177 S N 4.696 120.485 115.700 0.148 0.000 2.420 177 S HA 0.439 4.909 4.470 0.001 0.000 0.313 177 S C -0.518 174.185 174.600 0.172 0.000 1.079 177 S CA -0.498 57.826 58.200 0.206 0.000 1.104 177 S CB 0.231 63.615 63.200 0.307 0.000 0.969 177 S HN 0.781 nan 8.310 nan 0.000 0.471 178 E N 4.104 124.406 120.200 0.169 0.000 2.165 178 E HA 0.613 4.964 4.350 0.001 0.000 0.266 178 E C -0.844 175.767 176.600 0.018 0.000 0.889 178 E CA -0.877 55.595 56.400 0.121 0.000 0.756 178 E CB 1.383 31.206 29.700 0.205 0.000 1.131 178 E HN 0.663 nan 8.360 nan 0.000 0.411 179 A N 4.631 127.396 122.820 -0.093 0.000 2.316 179 A HA 0.362 4.682 4.320 0.001 0.000 0.311 179 A C -0.479 177.102 177.584 -0.006 0.000 1.339 179 A CA -0.565 51.349 52.037 -0.206 0.000 0.960 179 A CB 0.460 19.078 19.000 -0.637 0.000 1.152 179 A HN 0.431 nan 8.150 nan 0.000 0.547 180 V N 3.942 123.870 119.914 0.023 0.000 2.348 180 V HA 0.158 4.278 4.120 0.001 0.000 0.270 180 V C 0.520 176.660 176.094 0.076 0.000 1.037 180 V CA -0.584 61.756 62.300 0.067 0.000 0.872 180 V CB 1.077 32.935 31.823 0.059 0.000 1.002 180 V HN 0.885 nan 8.190 nan 0.000 0.464 181 E N 3.834 124.100 120.200 0.110 0.000 2.217 181 E HA 0.248 4.599 4.350 0.001 0.000 0.279 181 E C 1.088 177.713 176.600 0.042 0.000 1.068 181 E CA 0.277 56.742 56.400 0.109 0.000 0.882 181 E CB 1.698 31.489 29.700 0.153 0.000 1.039 181 E HN 0.741 nan 8.360 nan 0.000 0.418 182 A N 5.262 128.073 122.820 -0.016 0.000 1.908 182 A HA -0.226 4.095 4.320 0.001 0.000 0.218 182 A C 1.623 179.068 177.584 -0.230 0.000 1.181 182 A CA 1.354 53.311 52.037 -0.134 0.000 0.627 182 A CB -0.626 18.243 19.000 -0.219 0.000 0.818 182 A HN 0.769 nan 8.150 nan 0.000 0.445 183 Y N 0.027 120.155 120.300 -0.287 0.000 2.224 183 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 183 Y C 2.426 178.179 175.900 -0.244 0.000 1.146 183 Y CA 1.798 59.629 58.100 -0.447 0.000 1.182 183 Y CB -0.177 37.500 38.460 -1.305 0.000 0.983 183 Y HN 0.440 nan 8.280 nan 0.000 0.524 184 E N -0.730 119.475 120.200 0.008 0.000 2.299 184 E HA -0.016 4.334 4.350 0.001 0.000 0.193 184 E C 0.090 176.726 176.600 0.059 0.000 0.998 184 E CA 0.486 56.944 56.400 0.096 0.000 0.851 184 E CB 0.136 29.927 29.700 0.152 0.000 0.795 184 E HN 0.374 nan 8.360 nan 0.000 0.492 185 N N 1.040 119.752 118.700 0.021 0.000 2.679 185 N HA 0.083 4.824 4.740 0.001 0.000 0.302 185 N C -2.186 173.307 175.510 -0.029 0.000 1.941 185 N CA -0.759 52.299 53.050 0.012 0.000 0.875 185 N CB 1.183 39.690 38.487 0.033 0.000 1.278 185 N HN 0.076 nan 8.380 nan 0.000 0.490 186 P HA -0.175 nan 4.420 nan 0.000 0.219 186 P C 0.950 178.206 177.300 -0.073 0.000 1.146 186 P CA 1.343 64.391 63.100 -0.086 0.000 0.808 186 P CB 0.304 31.954 31.700 -0.082 0.000 0.779 187 D N 0.488 120.855 120.400 -0.056 0.000 2.144 187 D HA -0.157 4.483 4.640 0.001 0.000 0.199 187 D C 2.090 178.326 176.300 -0.106 0.000 0.984 187 D CA 0.943 54.900 54.000 -0.073 0.000 0.834 187 D CB -1.042 39.725 40.800 -0.056 0.000 0.955 187 D HN 0.251 nan 8.370 nan 0.000 0.465 188 I N 1.250 121.775 120.570 -0.075 0.000 2.286 188 I HA -0.170 4.001 4.170 0.001 0.000 0.245 188 I C 2.861 178.947 176.117 -0.052 0.000 1.104 188 I CA 0.984 62.236 61.300 -0.080 0.000 1.397 188 I CB -0.316 37.698 38.000 0.022 0.000 1.072 188 I HN 0.012 nan 8.210 nan 0.000 0.417 189 A N 0.437 123.242 122.820 -0.024 0.000 1.902 189 A HA -0.295 4.025 4.320 0.001 0.000 0.217 189 A C 2.181 179.743 177.584 -0.037 0.000 1.181 189 A CA 2.164 54.198 52.037 -0.005 0.000 0.623 189 A CB -0.717 18.244 19.000 -0.065 0.000 0.818 189 A HN 0.533 nan 8.150 nan 0.000 0.443 190 D N -0.356 119.992 120.400 -0.087 0.000 2.224 190 D HA -0.178 4.463 4.640 0.001 0.000 0.205 190 D C 1.873 178.085 176.300 -0.147 0.000 0.965 190 D CA 1.409 55.352 54.000 -0.096 0.000 0.852 190 D CB -0.180 40.566 40.800 -0.091 0.000 0.947 190 D HN 0.555 nan 8.370 nan 0.000 0.494 191 K N -0.439 119.804 120.400 -0.262 0.000 2.147 191 K HA -0.184 4.137 4.320 0.001 0.000 0.205 191 K C 1.064 177.354 176.600 -0.517 0.000 1.049 191 K CA 1.069 57.083 56.287 -0.456 0.000 0.936 191 K CB -0.139 31.931 32.500 -0.716 0.000 0.722 191 K HN 0.270 nan 8.250 nan 0.000 0.446 192 Y N -0.304 119.960 120.300 -0.060 0.000 2.524 192 Y HA 0.240 4.790 4.550 0.001 0.000 0.266 192 Y C 1.010 176.886 175.900 -0.040 0.000 1.180 192 Y CA -0.139 57.931 58.100 -0.050 0.000 1.244 192 Y CB 0.999 39.427 38.460 -0.052 0.000 1.125 192 Y HN 0.261 nan 8.280 nan 0.000 0.524 193 G N 1.092 109.913 108.800 0.036 0.000 2.283 193 G HA2 -0.304 3.656 3.960 0.001 0.000 0.280 193 G HA3 -0.304 3.656 3.960 0.001 0.000 0.280 193 G C 0.029 174.941 174.900 0.020 0.000 1.029 193 G CA 0.249 45.358 45.100 0.015 0.000 0.840 193 G HN 0.165 nan 8.290 nan 0.000 0.505 194 V N 0.971 120.904 119.914 0.032 0.000 2.509 194 V HA 0.088 4.208 4.120 0.001 0.000 0.297 194 V C 1.545 177.628 176.094 -0.018 0.000 1.014 194 V CA 0.733 63.041 62.300 0.013 0.000 1.127 194 V CB 1.073 32.907 31.823 0.017 0.000 0.925 194 V HN 0.396 nan 8.190 nan 0.000 0.480 195 M N 3.056 122.644 119.600 -0.020 0.000 2.653 195 M HA 0.172 4.653 4.480 0.001 0.000 0.259 195 M C 0.734 177.019 176.300 -0.025 0.000 1.244 195 M CA 0.598 55.882 55.300 -0.026 0.000 1.163 195 M CB 0.331 32.918 32.600 -0.022 0.000 1.309 195 M HN 0.782 nan 8.290 nan 0.000 0.509 196 S N 0.679 116.367 115.700 -0.021 0.000 2.569 196 S HA 0.748 5.218 4.470 0.001 0.000 0.280 196 S C -0.476 174.122 174.600 -0.003 0.000 1.111 196 S CA -0.847 57.345 58.200 -0.012 0.000 0.887 196 S CB 2.515 65.709 63.200 -0.010 0.000 1.095 196 S HN 0.096 nan 8.310 nan 0.000 0.476 197 V N -0.946 118.974 119.914 0.010 0.000 2.715 197 V HA 0.846 4.966 4.120 0.001 0.000 0.310 197 V C -2.716 173.414 176.094 0.060 0.000 1.054 197 V CA -2.475 59.842 62.300 0.028 0.000 0.928 197 V CB 1.244 33.084 31.823 0.028 0.000 1.007 197 V HN 0.895 nan 8.190 nan 0.000 0.437 198 P HA 0.422 nan 4.420 nan 0.000 0.278 198 P C -0.517 176.816 177.300 0.056 0.000 1.238 198 P CA -0.069 63.071 63.100 0.066 0.000 0.794 198 P CB 1.556 33.302 31.700 0.077 0.000 0.955 199 S N 1.541 117.259 115.700 0.030 0.000 2.536 199 S HA 0.612 5.083 4.470 0.001 0.000 0.287 199 S C -0.174 174.427 174.600 0.002 0.000 1.101 199 S CA -0.585 57.625 58.200 0.016 0.000 0.950 199 S CB 0.800 63.996 63.200 -0.006 0.000 1.056 199 S HN 0.304 nan 8.310 nan 0.000 0.481 200 I N 2.183 122.768 120.570 0.024 0.000 2.436 200 I HA 0.661 4.831 4.170 0.001 0.000 0.289 200 I C -0.117 175.937 176.117 -0.105 0.000 1.010 200 I CA -0.726 60.573 61.300 -0.002 0.000 1.098 200 I CB 1.747 39.828 38.000 0.135 0.000 1.266 200 I HN 0.663 nan 8.210 nan 0.000 0.434 201 A N 7.564 130.219 122.820 -0.275 0.000 2.340 201 A HA 0.931 5.252 4.320 0.001 0.000 0.331 201 A C -0.731 176.697 177.584 -0.259 0.000 1.140 201 A CA -0.532 51.223 52.037 -0.470 0.000 0.801 201 A CB 1.127 19.357 19.000 -1.284 0.000 1.234 201 A HN 0.681 nan 8.150 nan 0.000 0.469 202 I N 1.056 121.530 120.570 -0.160 0.000 2.534 202 I HA 0.281 4.452 4.170 0.001 0.000 0.288 202 I C -0.135 175.987 176.117 0.008 0.000 1.077 202 I CA -0.572 60.692 61.300 -0.060 0.000 1.051 202 I CB 1.825 39.809 38.000 -0.027 0.000 1.234 202 I HN 0.954 nan 8.210 nan 0.000 0.425 203 N N 4.315 123.027 118.700 0.019 0.000 2.727 203 N HA -0.214 4.527 4.740 0.001 0.000 0.249 203 N C 0.853 176.394 175.510 0.051 0.000 1.048 203 N CA 0.610 53.713 53.050 0.088 0.000 0.714 203 N CB -0.543 38.032 38.487 0.146 0.000 0.959 203 N HN 1.204 nan 8.380 nan 0.000 0.544 204 G N -1.604 107.150 108.800 -0.077 0.000 2.159 204 G HA2 -0.329 3.631 3.960 0.001 0.000 0.256 204 G HA3 -0.329 3.631 3.960 0.001 0.000 0.256 204 G C -0.441 174.229 174.900 -0.383 0.000 0.977 204 G CA 0.537 45.524 45.100 -0.189 0.000 0.652 204 G HN 0.518 nan 8.290 nan 0.000 0.531 205 Y N -1.463 118.865 120.300 0.046 0.000 2.457 205 Y HA 0.604 5.155 4.550 0.001 0.000 0.343 205 Y C 0.258 176.051 175.900 -0.180 0.000 0.994 205 Y CA -1.284 56.837 58.100 0.036 0.000 1.031 205 Y CB 1.564 40.034 38.460 0.015 0.000 1.246 205 Y HN 0.216 nan 8.280 nan 0.000 0.449 206 L N 2.745 123.980 121.223 0.020 0.000 2.540 206 L HA 0.154 4.494 4.340 0.001 0.000 0.276 206 L C -0.178 176.664 176.870 -0.046 0.000 1.212 206 L CA 0.726 55.502 54.840 -0.107 0.000 0.893 206 L CB 0.615 42.681 42.059 0.012 0.000 1.138 206 L HN 0.736 nan 8.230 nan 0.000 0.491 207 V N 5.143 125.015 119.914 -0.070 0.000 3.371 207 V HA 0.319 4.440 4.120 0.001 0.000 0.246 207 V C -0.155 175.919 176.094 -0.034 0.000 1.303 207 V CA 0.087 62.343 62.300 -0.074 0.000 1.156 207 V CB 0.312 32.093 31.823 -0.069 0.000 0.929 207 V HN 0.699 nan 8.190 nan 0.000 0.459 208 F N -0.619 119.249 119.950 -0.136 0.000 2.665 208 F HA 0.656 5.183 4.527 0.001 0.000 0.308 208 F C -1.359 174.416 175.800 -0.041 0.000 1.112 208 F CA -0.754 57.191 58.000 -0.092 0.000 0.972 208 F CB 1.903 40.903 39.000 0.000 0.000 1.295 208 F HN -0.325 nan 8.300 nan 0.000 0.440 209 V N 5.223 124.765 119.914 -0.620 0.000 2.378 209 V HA 0.872 4.993 4.120 0.001 0.000 0.288 209 V C 0.221 176.090 176.094 -0.375 0.000 1.016 209 V CA 0.248 62.348 62.300 -0.334 0.000 0.840 209 V CB 0.515 32.174 31.823 -0.273 0.000 0.994 209 V HN 1.294 nan 8.190 nan 0.000 0.431 210 G N 4.157 112.973 108.800 0.028 0.000 2.396 210 G HA2 -0.009 3.952 3.960 0.001 0.000 0.254 210 G HA3 -0.009 3.952 3.960 0.001 0.000 0.254 210 G C -1.007 174.131 174.900 0.397 0.000 1.248 210 G CA -0.401 44.806 45.100 0.179 0.000 1.033 210 G HN 0.826 nan 8.290 nan 0.000 0.502 211 V N 3.386 123.470 119.914 0.285 0.000 2.333 211 V HA 0.569 4.690 4.120 0.001 0.000 0.274 211 V C -1.265 174.754 176.094 -0.123 0.000 1.028 211 V CA -0.616 61.710 62.300 0.044 0.000 0.851 211 V CB 1.208 32.972 31.823 -0.099 0.000 1.000 211 V HN 0.755 nan 8.190 nan 0.000 0.456 212 P HA 0.326 nan 4.420 nan 0.000 0.278 212 P C -1.091 175.914 177.300 -0.492 0.000 1.258 212 P CA -0.505 62.123 63.100 -0.786 0.000 0.811 212 P CB 0.908 31.956 31.700 -1.087 0.000 1.063 213 Y N -0.420 119.737 120.300 -0.240 0.000 2.336 213 Y HA 0.054 4.605 4.550 0.001 0.000 0.331 213 Y C 2.308 178.130 175.900 -0.129 0.000 1.211 213 Y CA 0.218 58.235 58.100 -0.139 0.000 1.346 213 Y CB 0.426 38.835 38.460 -0.085 0.000 1.271 213 Y HN 0.538 nan 8.280 nan 0.000 0.538 214 E N 1.506 121.772 120.200 0.110 0.000 2.049 214 E HA -0.334 4.017 4.350 0.001 0.000 0.198 214 E C 1.804 178.519 176.600 0.192 0.000 1.007 214 E CA 1.896 58.409 56.400 0.188 0.000 0.809 214 E CB -0.007 29.823 29.700 0.216 0.000 0.749 214 E HN 0.900 nan 8.360 nan 0.000 0.450 215 E N -0.104 120.164 120.200 0.113 0.000 2.085 215 E HA -0.234 4.117 4.350 0.001 0.000 0.194 215 E C 1.630 178.193 176.600 -0.063 0.000 0.994 215 E CA 1.662 58.089 56.400 0.045 0.000 0.801 215 E CB 0.036 29.742 29.700 0.011 0.000 0.743 215 E HN 0.326 nan 8.360 nan 0.000 0.453 216 D N -0.185 120.130 120.400 -0.143 0.000 2.117 216 D HA -0.146 4.494 4.640 0.001 0.000 0.198 216 D C 1.671 177.364 176.300 -1.011 0.000 0.982 216 D CA 0.680 54.413 54.000 -0.445 0.000 0.828 216 D CB -0.473 40.138 40.800 -0.315 0.000 0.967 216 D HN 0.232 nan 8.370 nan 0.000 0.464 217 F N 1.106 120.533 119.950 -0.871 0.000 2.216 217 F HA -0.185 4.342 4.527 0.001 0.000 0.300 217 F C 2.106 177.591 175.800 -0.526 0.000 1.085 217 F CA 0.510 57.989 58.000 -0.869 0.000 1.326 217 F CB 0.089 38.653 39.000 -0.727 0.000 1.027 217 F HN -0.097 nan 8.300 nan 0.000 0.497 218 L N 0.569 121.705 121.223 -0.145 0.000 2.046 218 L HA -0.230 4.110 4.340 0.001 0.000 0.208 218 L C 1.904 178.714 176.870 -0.099 0.000 1.077 218 L CA 1.989 56.888 54.840 0.099 0.000 0.747 218 L CB -1.101 41.090 42.059 0.219 0.000 0.896 218 L HN 0.045 nan 8.230 nan 0.000 0.432 219 D N -1.091 119.202 120.400 -0.179 0.000 2.117 219 D HA -0.245 4.396 4.640 0.001 0.000 0.197 219 D C 2.209 178.505 176.300 -0.007 0.000 0.987 219 D CA 1.961 55.910 54.000 -0.085 0.000 0.829 219 D CB -0.374 40.392 40.800 -0.057 0.000 0.961 219 D HN 0.541 nan 8.370 nan 0.000 0.460 220 Y N 0.779 120.970 120.300 -0.180 0.000 2.128 220 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 220 Y C 2.708 178.434 175.900 -0.290 0.000 1.154 220 Y CA 0.037 58.000 58.100 -0.229 0.000 1.149 220 Y CB -0.351 37.926 38.460 -0.305 0.000 0.976 220 Y HN -0.176 nan 8.280 nan 0.000 0.505 221 V N 0.584 120.319 119.914 -0.299 0.000 2.295 221 V HA -0.312 3.809 4.120 0.001 0.000 0.246 221 V C 2.122 178.171 176.094 -0.074 0.000 1.049 221 V CA 1.905 64.054 62.300 -0.251 0.000 1.024 221 V CB -0.547 31.113 31.823 -0.271 0.000 0.648 221 V HN 0.379 nan 8.190 nan 0.000 0.447 222 K N 0.775 121.151 120.400 -0.040 0.000 2.032 222 K HA -0.177 4.144 4.320 0.001 0.000 0.209 222 K C 2.434 179.033 176.600 -0.002 0.000 1.048 222 K CA 1.860 58.143 56.287 -0.006 0.000 0.927 222 K CB -0.421 32.080 32.500 0.001 0.000 0.712 222 K HN 0.648 nan 8.250 nan 0.000 0.441 223 S N 1.105 116.807 115.700 0.004 0.000 2.368 223 S HA -0.132 4.338 4.470 0.001 0.000 0.225 223 S C 2.328 176.927 174.600 -0.001 0.000 1.030 223 S CA 1.007 59.212 58.200 0.007 0.000 0.999 223 S CB -0.382 62.832 63.200 0.024 0.000 0.844 223 S HN 0.307 nan 8.310 nan 0.000 0.459 224 A N 2.370 125.187 122.820 -0.006 0.000 1.902 224 A HA 0.253 4.573 4.320 0.001 0.000 0.217 224 A C 2.577 180.173 177.584 0.019 0.000 1.181 224 A CA 1.900 53.940 52.037 0.005 0.000 0.623 224 A CB -1.565 17.432 19.000 -0.005 0.000 0.818 224 A HN 0.921 nan 8.150 nan 0.000 0.443 225 A N 0.743 123.571 122.820 0.013 0.000 1.940 225 A HA -0.183 4.137 4.320 0.001 0.000 0.219 225 A C 1.809 179.405 177.584 0.020 0.000 1.176 225 A CA 1.685 53.735 52.037 0.022 0.000 0.631 225 A CB -0.592 18.419 19.000 0.019 0.000 0.814 225 A HN 0.802 nan 8.150 nan 0.000 0.446 226 E N -1.011 119.196 120.200 0.012 0.000 2.437 226 E HA 0.368 4.719 4.350 0.001 0.000 0.189 226 E C 0.857 177.460 176.600 0.004 0.000 1.054 226 E CA 0.266 56.671 56.400 0.008 0.000 0.874 226 E CB -0.625 29.077 29.700 0.003 0.000 1.011 226 E HN 0.703 nan 8.360 nan 0.000 0.474 227 G N 1.663 110.469 108.800 0.009 0.000 2.249 227 G HA2 -0.281 3.679 3.960 0.001 0.000 0.273 227 G HA3 -0.281 3.679 3.960 0.001 0.000 0.273 227 G C -0.080 174.802 174.900 -0.031 0.000 1.036 227 G CA 0.232 45.333 45.100 0.000 0.000 0.824 227 G HN 0.160 nan 8.290 nan 0.000 0.504 228 R N -1.332 119.150 120.500 -0.029 0.000 2.828 228 R HA 0.734 5.074 4.340 0.001 0.000 0.264 228 R C -0.330 175.939 176.300 -0.052 0.000 1.022 228 R CA -1.274 54.801 56.100 -0.041 0.000 1.021 228 R CB 1.479 31.766 30.300 -0.021 0.000 1.163 228 R HN 0.273 nan 8.270 nan 0.000 0.494 229 L N 0.024 121.210 121.223 -0.061 0.000 2.307 229 L HA 0.450 4.790 4.340 0.001 0.000 0.284 229 L C -0.067 176.784 176.870 -0.032 0.000 1.023 229 L CA 0.204 55.004 54.840 -0.067 0.000 0.810 229 L CB 1.808 43.812 42.059 -0.092 0.000 1.231 229 L HN 0.585 nan 8.230 nan 0.000 0.423 230 T N 3.215 117.759 114.554 -0.017 0.000 2.940 230 T HA 0.633 4.984 4.350 0.001 0.000 0.288 230 T C -0.889 173.821 174.700 0.017 0.000 1.045 230 T CA -0.352 61.763 62.100 0.026 0.000 1.018 230 T CB 1.310 70.234 68.868 0.093 0.000 1.151 230 T HN 0.574 nan 8.240 nan 0.000 0.529 231 V N 2.813 122.761 119.914 0.056 0.000 2.498 231 V HA 0.473 4.594 4.120 0.001 0.000 0.279 231 V C 1.549 177.721 176.094 0.130 0.000 1.048 231 V CA -0.382 61.952 62.300 0.058 0.000 0.967 231 V CB 0.872 32.729 31.823 0.057 0.000 0.988 231 V HN 1.033 nan 8.190 nan 0.000 0.473 232 K N 4.387 124.842 120.400 0.091 0.000 2.286 232 K HA -0.030 4.290 4.320 0.001 0.000 0.203 232 K C 1.113 177.913 176.600 0.333 0.000 1.045 232 K CA 1.223 57.640 56.287 0.217 0.000 0.935 232 K CB -0.756 31.838 32.500 0.156 0.000 0.737 232 K HN 1.154 nan 8.250 nan 0.000 0.460 233 G N 0.000 108.918 108.800 0.197 0.000 5.446 233 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 233 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 233 G CA 0.000 45.187 45.100 0.146 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925