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 1o1z_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHVIVLGH RGYSAKYLEN TLEAFMKAIE AGANGVELDV RLSKDGKVVV DATA SEQUENCE SHDEDLKRLF GLDVKIRDAT VSELKELTDG KITTLKEVFE NVSDDKIINI DATA SEQUENCE EIKEREAADA VLEISKKRKN LIFSSFDLDL LDEKFKGTKY GYLIDEENYG DATA SEQUENCE SIENFVERVE KERPYSLHVP YQAFELEYAV EVLRSFRKKG IVIFVWTLND DATA SEQUENCE PEIYRKIRRE IDGVITDEVE LFVKLR 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 174.941 175.328 -0.644 0.000 0.993 -3 H CA 0.000 55.801 56.048 -0.412 0.000 1.023 -3 H CB 0.000 29.650 29.762 -0.186 0.000 1.292 -2 H N 0.589 119.394 119.070 -0.441 0.000 2.949 -2 H HA 0.609 5.112 4.556 -0.088 0.000 0.356 -2 H C 0.318 175.428 175.328 -0.363 0.000 1.212 -2 H CA -0.120 55.733 56.048 -0.324 0.000 1.136 -2 H CB 0.637 30.252 29.762 -0.246 0.000 1.869 -2 H HN 0.811 nan 8.280 nan 0.000 0.556 -1 H N -0.487 118.531 119.070 -0.087 0.000 2.603 -1 H HA 0.173 4.673 4.556 -0.093 0.000 0.370 -1 H C -0.265 175.046 175.328 -0.028 0.000 1.225 -1 H CA -0.353 55.655 56.048 -0.067 0.000 1.410 -1 H CB 0.358 30.092 29.762 -0.048 0.000 1.495 -1 H HN 0.781 nan 8.280 nan 0.000 0.602 0 H N 0.749 119.780 119.070 -0.065 0.000 2.683 0 H HA 0.400 4.901 4.556 -0.091 0.000 0.339 0 H C -1.125 174.182 175.328 -0.035 0.000 1.081 0 H CA -0.014 56.012 56.048 -0.036 0.000 1.432 0 H CB 0.572 30.324 29.762 -0.017 0.000 1.462 0 H HN 0.420 nan 8.280 nan 0.000 0.557 1 V N 7.445 126.937 119.914 -0.703 0.000 2.540 1 V HA 0.184 4.248 4.120 -0.093 0.000 0.302 1 V C 0.445 176.198 176.094 -0.569 0.000 1.035 1 V CA -0.814 61.221 62.300 -0.442 0.000 0.873 1 V CB 1.747 33.482 31.823 -0.147 0.000 0.992 1 V HN 0.658 nan 8.190 nan 0.000 0.428 2 I N 4.524 124.939 120.570 -0.259 0.000 2.598 2 I HA 0.126 4.240 4.170 -0.093 0.000 0.284 2 I C -0.202 175.926 176.117 0.019 0.000 1.140 2 I CA 0.233 61.516 61.300 -0.029 0.000 1.420 2 I CB 0.979 39.030 38.000 0.085 0.000 1.387 2 I HN 0.283 nan 8.210 nan 0.000 0.553 3 V N 8.259 128.202 119.914 0.048 0.000 2.347 3 V HA 0.383 4.448 4.120 -0.093 0.000 0.280 3 V C 0.073 176.204 176.094 0.062 0.000 1.021 3 V CA -0.512 61.809 62.300 0.036 0.000 0.847 3 V CB 1.290 33.121 31.823 0.014 0.000 0.990 3 V HN 0.452 nan 8.190 nan 0.000 0.444 4 L N 4.150 125.412 121.223 0.065 0.000 2.322 4 L HA 0.662 4.946 4.340 -0.093 0.000 0.281 4 L C 0.854 177.745 176.870 0.035 0.000 1.014 4 L CA -0.596 54.281 54.840 0.063 0.000 0.815 4 L CB 1.799 43.901 42.059 0.071 0.000 1.247 4 L HN 0.725 nan 8.230 nan 0.000 0.421 5 G N 0.506 109.339 108.800 0.055 0.000 2.360 5 G HA2 0.052 3.956 3.960 -0.093 0.000 0.279 5 G HA3 0.052 3.956 3.960 -0.093 0.000 0.279 5 G C -0.193 174.805 174.900 0.162 0.000 1.189 5 G CA -0.189 44.958 45.100 0.079 0.000 0.941 5 G HN 0.731 nan 8.290 nan 0.000 0.445 6 H N 3.411 122.512 119.070 0.050 0.000 3.145 6 H HA 0.045 4.544 4.556 -0.095 0.000 0.263 6 H C 0.645 176.038 175.328 0.107 0.000 1.057 6 H CA -0.103 55.988 56.048 0.072 0.000 1.477 6 H CB 0.014 29.805 29.762 0.048 0.000 1.529 6 H HN 0.765 nan 8.280 nan 0.000 0.508 7 R N 2.856 123.296 120.500 -0.099 0.000 3.641 7 R HA -0.232 4.052 4.340 -0.093 0.000 0.286 7 R C 0.852 177.162 176.300 0.017 0.000 1.153 7 R CA 0.459 56.541 56.100 -0.029 0.000 0.775 7 R CB -2.062 28.078 30.300 -0.266 0.000 1.215 7 R HN 1.099 nan 8.270 nan 0.000 0.474 8 G N 0.164 109.107 108.800 0.238 0.000 2.584 8 G HA2 -0.381 3.524 3.960 -0.093 0.000 0.229 8 G HA3 -0.381 3.524 3.960 -0.093 0.000 0.229 8 G C -0.742 174.281 174.900 0.205 0.000 1.320 8 G CA 0.161 45.390 45.100 0.216 0.000 0.891 8 G HN 0.303 nan 8.290 nan 0.000 0.573 9 Y N 2.621 122.969 120.300 0.080 0.000 2.623 9 Y HA 0.463 4.954 4.550 -0.099 0.000 0.341 9 Y C 2.102 178.082 175.900 0.132 0.000 1.292 9 Y CA -0.380 57.801 58.100 0.135 0.000 1.840 9 Y CB -0.384 38.205 38.460 0.214 0.000 1.865 9 Y HN 0.796 nan 8.280 nan 0.000 0.440 10 S N 0.882 116.755 115.700 0.289 0.000 2.527 10 S HA -0.000 4.414 4.470 -0.093 0.000 0.222 10 S C 2.073 176.717 174.600 0.074 0.000 0.985 10 S CA 0.392 58.660 58.200 0.112 0.000 0.921 10 S CB -0.114 63.103 63.200 0.029 0.000 0.772 10 S HN 0.524 nan 8.310 nan 0.000 0.529 11 A N 1.934 124.846 122.820 0.154 0.000 2.015 11 A HA 0.082 4.347 4.320 -0.093 0.000 0.219 11 A C 2.165 179.659 177.584 -0.149 0.000 1.163 11 A CA 1.111 53.178 52.037 0.049 0.000 0.646 11 A CB -0.228 18.868 19.000 0.160 0.000 0.806 11 A HN 0.556 nan 8.150 nan 0.000 0.448 12 K N -2.797 117.385 120.400 -0.363 0.000 2.435 12 K HA 0.244 4.508 4.320 -0.093 0.000 0.199 12 K C -0.940 175.071 176.600 -0.982 0.000 1.153 12 K CA 0.092 55.926 56.287 -0.754 0.000 0.974 12 K CB 0.675 32.461 32.500 -1.190 0.000 0.997 12 K HN 0.482 nan 8.250 nan 0.000 0.547 13 Y N 0.143 120.318 120.300 -0.208 0.000 2.576 13 Y HA 0.286 4.778 4.550 -0.097 0.000 0.346 13 Y C -0.463 175.359 175.900 -0.130 0.000 1.018 13 Y CA -1.626 56.383 58.100 -0.151 0.000 1.050 13 Y CB 0.991 39.367 38.460 -0.140 0.000 1.280 13 Y HN -0.216 nan 8.280 nan 0.000 0.474 14 L N 3.397 124.638 121.223 0.029 0.000 2.513 14 L HA 0.112 4.397 4.340 -0.093 0.000 0.272 14 L C 0.370 177.188 176.870 -0.088 0.000 1.187 14 L CA -0.255 54.553 54.840 -0.052 0.000 0.895 14 L CB -0.144 41.882 42.059 -0.056 0.000 1.147 14 L HN 0.718 nan 8.230 nan 0.000 0.483 15 E N 4.428 124.565 120.200 -0.105 0.000 2.481 15 E HA -0.099 4.195 4.350 -0.093 0.000 0.263 15 E C 0.165 176.657 176.600 -0.180 0.000 0.992 15 E CA 0.152 56.468 56.400 -0.140 0.000 0.938 15 E CB -0.010 29.616 29.700 -0.123 0.000 0.933 15 E HN 0.695 nan 8.360 nan 0.000 0.453 16 N N 0.124 118.636 118.700 -0.314 0.000 2.800 16 N HA -0.168 4.516 4.740 -0.093 0.000 0.250 16 N C -0.669 174.609 175.510 -0.387 0.000 1.078 16 N CA 1.660 54.529 53.050 -0.301 0.000 0.804 16 N CB -1.776 36.733 38.487 0.038 0.000 1.135 16 N HN 0.864 nan 8.380 nan 0.000 0.565 17 T N -2.854 111.390 114.554 -0.517 0.000 2.927 17 T HA 0.609 4.903 4.350 -0.093 0.000 0.281 17 T C 1.896 176.365 174.700 -0.386 0.000 0.998 17 T CA -0.875 61.052 62.100 -0.288 0.000 1.019 17 T CB 1.384 70.176 68.868 -0.127 0.000 1.061 17 T HN 0.040 nan 8.240 nan 0.000 0.518 18 L N 0.202 121.397 121.223 -0.047 0.000 2.042 18 L HA -0.075 4.210 4.340 -0.093 0.000 0.210 18 L C 3.018 179.884 176.870 -0.008 0.000 1.076 18 L CA 1.808 56.706 54.840 0.097 0.000 0.749 18 L CB -0.594 41.529 42.059 0.106 0.000 0.893 18 L HN 0.911 nan 8.230 nan 0.000 0.432 19 E N 0.519 120.670 120.200 -0.082 0.000 2.058 19 E HA -0.278 4.017 4.350 -0.093 0.000 0.194 19 E C 2.215 178.673 176.600 -0.238 0.000 0.997 19 E CA 1.397 57.709 56.400 -0.147 0.000 0.801 19 E CB -0.020 29.607 29.700 -0.122 0.000 0.746 19 E HN 0.460 nan 8.360 nan 0.000 0.450 20 A N 0.278 122.954 122.820 -0.239 0.000 1.902 20 A HA -0.158 4.107 4.320 -0.093 0.000 0.217 20 A C 1.872 179.396 177.584 -0.100 0.000 1.181 20 A CA 1.408 53.332 52.037 -0.188 0.000 0.623 20 A CB -0.801 18.055 19.000 -0.239 0.000 0.818 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 F N -0.428 119.533 119.950 0.019 0.000 2.113 21 F HA -0.081 4.389 4.527 -0.095 0.000 0.297 21 F C 2.508 178.313 175.800 0.008 0.000 1.103 21 F CA 1.350 59.365 58.000 0.025 0.000 1.248 21 F CB -0.916 38.100 39.000 0.026 0.000 0.999 21 F HN 0.090 nan 8.300 nan 0.000 0.475 22 M N -0.285 119.406 119.600 0.153 0.000 2.117 22 M HA -0.189 4.235 4.480 -0.093 0.000 0.262 22 M C 2.109 178.418 176.300 0.016 0.000 1.065 22 M CA 1.464 56.803 55.300 0.065 0.000 1.114 22 M CB -0.382 32.230 32.600 0.021 0.000 1.361 22 M HN -0.113 nan 8.290 nan 0.000 0.408 23 K N 0.351 120.710 120.400 -0.067 0.000 2.148 23 K HA -0.003 4.262 4.320 -0.093 0.000 0.204 23 K C 2.081 178.780 176.600 0.165 0.000 1.050 23 K CA 1.415 57.664 56.287 -0.064 0.000 0.942 23 K CB -0.513 31.700 32.500 -0.479 0.000 0.724 23 K HN 0.337 nan 8.250 nan 0.000 0.446 24 A N 1.692 124.618 122.820 0.177 0.000 1.902 24 A HA -0.138 4.126 4.320 -0.093 0.000 0.217 24 A C 2.082 179.706 177.584 0.067 0.000 1.181 24 A CA 1.162 53.268 52.037 0.115 0.000 0.623 24 A CB -0.342 18.738 19.000 0.133 0.000 0.818 24 A HN 0.090 nan 8.150 nan 0.000 0.443 25 I N 0.220 120.839 120.570 0.082 0.000 2.315 25 I HA -0.186 3.929 4.170 -0.093 0.000 0.248 25 I C 2.226 178.375 176.117 0.054 0.000 1.117 25 I CA 1.379 62.715 61.300 0.061 0.000 1.404 25 I CB -1.738 36.298 38.000 0.060 0.000 1.071 25 I HN 0.458 nan 8.210 nan 0.000 0.419 26 E N 1.021 121.257 120.200 0.059 0.000 2.153 26 E HA -0.138 4.156 4.350 -0.093 0.000 0.194 26 E C 2.106 178.750 176.600 0.073 0.000 0.988 26 E CA 1.253 57.688 56.400 0.058 0.000 0.811 26 E CB -0.114 29.616 29.700 0.051 0.000 0.746 26 E HN 0.470 nan 8.360 nan 0.000 0.466 27 A N 0.059 122.933 122.820 0.089 0.000 2.235 27 A HA 0.221 4.485 4.320 -0.093 0.000 0.208 27 A C 1.672 179.278 177.584 0.036 0.000 1.172 27 A CA 0.879 52.964 52.037 0.079 0.000 0.786 27 A CB -0.171 18.871 19.000 0.069 0.000 0.804 27 A HN 0.343 nan 8.150 nan 0.000 0.479 28 G N -2.242 106.580 108.800 0.037 0.000 2.148 28 G HA2 0.155 4.060 3.960 -0.093 0.000 0.203 28 G HA3 0.155 4.060 3.960 -0.093 0.000 0.203 28 G C 0.407 175.332 174.900 0.042 0.000 0.993 28 G CA 0.134 45.259 45.100 0.041 0.000 0.661 28 G HN 1.508 nan 8.290 nan 0.000 0.518 29 A N -0.143 122.690 122.820 0.023 0.000 2.466 29 A HA 0.566 4.831 4.320 -0.093 0.000 0.238 29 A C 1.146 178.766 177.584 0.059 0.000 1.074 29 A CA 1.047 53.101 52.037 0.029 0.000 0.774 29 A CB 0.113 19.119 19.000 0.010 0.000 1.015 29 A HN 0.471 nan 8.150 nan 0.000 0.498 30 N N 0.016 118.764 118.700 0.081 0.000 2.457 30 N HA 0.321 5.005 4.740 -0.093 0.000 0.180 30 N C 0.704 176.257 175.510 0.070 0.000 1.050 30 N CA 1.200 54.307 53.050 0.095 0.000 0.906 30 N CB 0.240 38.813 38.487 0.144 0.000 0.968 30 N HN 0.956 nan 8.380 nan 0.000 0.445 31 G N -1.122 107.715 108.800 0.060 0.000 2.335 31 G HA2 0.392 4.296 3.960 -0.093 0.000 0.291 31 G HA3 0.392 4.296 3.960 -0.093 0.000 0.291 31 G C -1.896 173.031 174.900 0.045 0.000 1.261 31 G CA -0.242 44.881 45.100 0.038 0.000 0.871 31 G HN 0.209 nan 8.290 nan 0.000 0.491 32 V N -3.063 116.863 119.914 0.019 0.000 3.078 32 V HA 0.901 4.965 4.120 -0.093 0.000 0.311 32 V C -0.908 175.190 176.094 0.006 0.000 1.138 32 V CA -0.889 61.443 62.300 0.055 0.000 1.007 32 V CB 2.060 33.942 31.823 0.098 0.000 1.045 32 V HN 0.994 nan 8.190 nan 0.000 0.432 33 E N 2.440 122.681 120.200 0.068 0.000 2.191 33 E HA 0.737 5.031 4.350 -0.093 0.000 0.274 33 E C -1.602 175.057 176.600 0.098 0.000 0.948 33 E CA -0.454 55.974 56.400 0.048 0.000 0.802 33 E CB 1.900 31.655 29.700 0.091 0.000 1.137 33 E HN 0.932 nan 8.360 nan 0.000 0.397 34 L N 0.789 122.041 121.223 0.048 0.000 2.491 34 L HA 0.673 4.957 4.340 -0.093 0.000 0.254 34 L C -1.050 175.866 176.870 0.076 0.000 1.048 34 L CA -0.836 54.070 54.840 0.109 0.000 0.855 34 L CB 1.729 43.820 42.059 0.054 0.000 1.466 34 L HN 0.178 nan 8.230 nan 0.000 0.409 35 D N 1.117 121.582 120.400 0.109 0.000 2.505 35 D HA 0.631 5.215 4.640 -0.093 0.000 0.249 35 D C -0.869 175.468 176.300 0.062 0.000 1.082 35 D CA -0.185 53.865 54.000 0.084 0.000 0.839 35 D CB 2.923 43.795 40.800 0.120 0.000 1.317 35 D HN 0.701 nan 8.370 nan 0.000 0.497 36 V N -0.413 119.523 119.914 0.037 0.000 2.769 36 V HA 0.799 4.863 4.120 -0.093 0.000 0.312 36 V C -0.385 175.719 176.094 0.017 0.000 1.061 36 V CA -0.740 61.577 62.300 0.028 0.000 0.931 36 V CB 2.438 34.280 31.823 0.031 0.000 1.010 36 V HN 0.499 nan 8.190 nan 0.000 0.433 37 R N 2.661 123.168 120.500 0.011 0.000 2.795 37 R HA 0.709 4.993 4.340 -0.093 0.000 0.268 37 R C -1.583 174.717 176.300 0.001 0.000 1.041 37 R CA -1.005 55.097 56.100 0.003 0.000 0.927 37 R CB 2.275 32.574 30.300 -0.002 0.000 1.235 37 R HN 0.695 nan 8.270 nan 0.000 0.463 38 L N 1.327 122.549 121.223 -0.003 0.000 2.322 38 L HA 0.404 4.689 4.340 -0.093 0.000 0.279 38 L C 0.591 177.456 176.870 -0.009 0.000 1.036 38 L CA -0.574 54.262 54.840 -0.006 0.000 0.807 38 L CB 1.841 43.896 42.059 -0.007 0.000 1.226 38 L HN 0.785 nan 8.230 nan 0.000 0.433 39 S N 1.511 117.204 115.700 -0.012 0.000 2.655 39 S HA 0.143 4.558 4.470 -0.093 0.000 0.265 39 S C 0.914 175.506 174.600 -0.014 0.000 1.240 39 S CA -0.532 57.660 58.200 -0.014 0.000 0.986 39 S CB 1.283 64.473 63.200 -0.018 0.000 0.985 39 S HN 0.711 nan 8.310 nan 0.000 0.562 40 K N 0.576 120.967 120.400 -0.015 0.000 2.103 40 K HA -0.165 4.100 4.320 -0.093 0.000 0.207 40 K C 0.933 177.525 176.600 -0.013 0.000 1.048 40 K CA 1.878 58.157 56.287 -0.013 0.000 0.930 40 K CB -0.470 32.021 32.500 -0.014 0.000 0.716 40 K HN 0.827 nan 8.250 nan 0.000 0.444 41 D N -1.150 119.241 120.400 -0.014 0.000 2.319 41 D HA 0.057 4.641 4.640 -0.093 0.000 0.230 41 D C 0.801 177.092 176.300 -0.014 0.000 1.094 41 D CA 0.660 54.652 54.000 -0.014 0.000 0.856 41 D CB 0.088 40.879 40.800 -0.014 0.000 0.915 41 D HN 0.387 nan 8.370 nan 0.000 0.517 42 G N 0.360 109.152 108.800 -0.014 0.000 2.147 42 G HA2 -0.254 3.650 3.960 -0.093 0.000 0.244 42 G HA3 -0.254 3.650 3.960 -0.093 0.000 0.244 42 G C 0.008 174.899 174.900 -0.015 0.000 1.005 42 G CA -0.121 44.970 45.100 -0.014 0.000 0.713 42 G HN 0.302 nan 8.290 nan 0.000 0.515 43 K N -0.014 120.376 120.400 -0.017 0.000 2.098 43 K HA 0.626 4.890 4.320 -0.093 0.000 0.258 43 K C 0.411 176.998 176.600 -0.022 0.000 0.973 43 K CA -0.886 55.388 56.287 -0.021 0.000 0.898 43 K CB 1.992 34.478 32.500 -0.023 0.000 1.057 43 K HN 0.114 nan 8.250 nan 0.000 0.447 44 V N 2.762 122.658 119.914 -0.031 0.000 2.389 44 V HA 0.133 4.197 4.120 -0.093 0.000 0.264 44 V C 0.205 176.277 176.094 -0.037 0.000 1.049 44 V CA -0.625 61.656 62.300 -0.032 0.000 0.932 44 V CB 0.866 32.664 31.823 -0.043 0.000 1.011 44 V HN 0.346 nan 8.190 nan 0.000 0.475 45 V N 5.592 125.496 119.914 -0.017 0.000 2.732 45 V HA 0.423 4.487 4.120 -0.093 0.000 0.310 45 V C 0.005 176.110 176.094 0.017 0.000 1.053 45 V CA -0.682 61.615 62.300 -0.004 0.000 0.957 45 V CB 2.373 34.195 31.823 -0.001 0.000 1.018 45 V HN 0.560 nan 8.190 nan 0.000 0.452 46 V N 3.376 123.316 119.914 0.045 0.000 2.334 46 V HA 0.576 4.641 4.120 -0.093 0.000 0.267 46 V C 0.117 176.274 176.094 0.104 0.000 1.040 46 V CA 0.204 62.558 62.300 0.091 0.000 0.866 46 V CB 0.851 32.771 31.823 0.163 0.000 1.019 46 V HN 0.871 nan 8.190 nan 0.000 0.468 47 S N 2.705 118.462 115.700 0.094 0.000 2.626 47 S HA 0.291 4.706 4.470 -0.093 0.000 0.275 47 S C 0.460 175.120 174.600 0.101 0.000 1.175 47 S CA -0.598 57.666 58.200 0.107 0.000 0.982 47 S CB 1.043 64.293 63.200 0.083 0.000 1.093 47 S HN 0.864 nan 8.310 nan 0.000 0.472 48 H N 3.415 122.514 119.070 0.049 0.000 2.293 48 H HA 0.002 4.503 4.556 -0.091 0.000 0.300 48 H C -0.160 175.193 175.328 0.041 0.000 1.082 48 H CA 1.679 57.752 56.048 0.041 0.000 1.308 48 H CB 0.090 29.869 29.762 0.029 0.000 1.375 48 H HN 0.584 nan 8.280 nan 0.000 0.495 49 D N 0.022 120.475 120.400 0.089 0.000 2.329 49 D HA -0.029 4.556 4.640 -0.093 0.000 0.246 49 D C 1.375 177.679 176.300 0.008 0.000 1.111 49 D CA 0.010 54.034 54.000 0.041 0.000 0.941 49 D CB 0.799 41.673 40.800 0.124 0.000 1.169 49 D HN 0.570 nan 8.370 nan 0.000 0.441 50 E N -0.230 119.967 120.200 -0.006 0.000 2.481 50 E HA -0.040 4.254 4.350 -0.093 0.000 0.195 50 E C -0.408 176.203 176.600 0.018 0.000 1.047 50 E CA 0.219 56.618 56.400 -0.003 0.000 0.867 50 E CB 0.003 29.695 29.700 -0.013 0.000 0.858 50 E HN 0.454 nan 8.360 nan 0.000 0.513 51 D N -0.561 119.863 120.400 0.040 0.000 2.636 51 D HA 0.194 4.778 4.640 -0.093 0.000 0.275 51 D C 0.145 176.500 176.300 0.092 0.000 1.130 51 D CA -0.916 53.114 54.000 0.050 0.000 1.031 51 D CB 0.500 41.324 40.800 0.040 0.000 1.451 51 D HN 0.003 nan 8.370 nan 0.000 0.505 52 L N 0.008 121.294 121.223 0.106 0.000 2.741 52 L HA 0.270 4.554 4.340 -0.093 0.000 0.237 52 L C 1.642 178.639 176.870 0.212 0.000 1.178 52 L CA -0.261 54.703 54.840 0.207 0.000 0.973 52 L CB -0.223 41.918 42.059 0.137 0.000 1.255 52 L HN 0.294 nan 8.230 nan 0.000 0.498 53 K N 0.659 121.133 120.400 0.122 0.000 2.025 53 K HA -0.151 4.113 4.320 -0.093 0.000 0.207 53 K C 2.093 178.732 176.600 0.065 0.000 1.049 53 K CA 1.107 57.446 56.287 0.087 0.000 0.933 53 K CB -0.016 32.518 32.500 0.056 0.000 0.714 53 K HN 0.205 nan 8.250 nan 0.000 0.438 54 R N 1.133 121.663 120.500 0.051 0.000 2.075 54 R HA -0.061 4.223 4.340 -0.093 0.000 0.232 54 R C 2.081 178.342 176.300 -0.064 0.000 1.126 54 R CA 1.150 57.253 56.100 0.005 0.000 0.963 54 R CB -0.008 30.302 30.300 0.016 0.000 0.858 54 R HN 0.130 nan 8.270 nan 0.000 0.435 55 L N -1.268 119.882 121.223 -0.121 0.000 2.408 55 L HA 0.128 4.413 4.340 -0.093 0.000 0.215 55 L C 0.959 177.422 176.870 -0.679 0.000 1.081 55 L CA 0.366 54.947 54.840 -0.432 0.000 0.840 55 L CB 0.237 41.933 42.059 -0.606 0.000 1.002 55 L HN 0.155 nan 8.230 nan 0.000 0.468 56 F N -1.020 118.933 119.950 0.004 0.000 2.784 56 F HA 0.369 4.841 4.527 -0.091 0.000 0.323 56 F C 1.607 177.408 175.800 0.002 0.000 1.085 56 F CA 0.250 58.251 58.000 0.002 0.000 1.196 56 F CB 0.366 39.367 39.000 0.002 0.000 1.053 56 F HN 0.007 nan 8.300 nan 0.000 0.578 57 G N 1.735 110.616 108.800 0.135 0.000 2.160 57 G HA2 -0.287 3.618 3.960 -0.093 0.000 0.251 57 G HA3 -0.287 3.618 3.960 -0.093 0.000 0.251 57 G C -0.215 174.739 174.900 0.090 0.000 1.008 57 G CA -0.002 45.149 45.100 0.085 0.000 0.724 57 G HN 0.283 nan 8.290 nan 0.000 0.514 58 L N 0.124 121.417 121.223 0.117 0.000 2.333 58 L HA 0.446 4.730 4.340 -0.093 0.000 0.280 58 L C -0.227 176.679 176.870 0.060 0.000 1.004 58 L CA -0.956 53.930 54.840 0.077 0.000 0.820 58 L CB 1.806 43.905 42.059 0.066 0.000 1.247 58 L HN 0.038 nan 8.230 nan 0.000 0.416 59 D N 3.180 123.603 120.400 0.038 0.000 2.713 59 D HA 0.265 4.850 4.640 -0.093 0.000 0.229 59 D C -0.962 175.349 176.300 0.019 0.000 1.136 59 D CA 0.113 54.131 54.000 0.029 0.000 1.010 59 D CB 0.248 41.061 40.800 0.022 0.000 1.084 59 D HN 0.049 nan 8.370 nan 0.000 0.495 60 V N 2.894 122.820 119.914 0.020 0.000 2.525 60 V HA 0.283 4.348 4.120 -0.093 0.000 0.299 60 V C 0.258 176.358 176.094 0.009 0.000 1.034 60 V CA -1.053 61.251 62.300 0.006 0.000 0.863 60 V CB 2.085 33.903 31.823 -0.009 0.000 0.999 60 V HN 0.109 nan 8.190 nan 0.000 0.423 61 K N 3.790 124.192 120.400 0.004 0.000 2.218 61 K HA 0.396 4.661 4.320 -0.093 0.000 0.276 61 K C 0.873 177.471 176.600 -0.003 0.000 1.022 61 K CA -0.698 55.592 56.287 0.004 0.000 0.946 61 K CB 1.176 33.677 32.500 0.001 0.000 1.000 61 K HN 0.418 nan 8.250 nan 0.000 0.468 62 I N 2.812 123.383 120.570 0.000 0.000 2.194 62 I HA -0.299 3.815 4.170 -0.093 0.000 0.246 62 I C 2.199 178.310 176.117 -0.010 0.000 1.093 62 I CA 1.830 63.126 61.300 -0.006 0.000 1.355 62 I CB -0.900 37.101 38.000 0.002 0.000 1.046 62 I HN 0.696 nan 8.210 nan 0.000 0.413 63 R N 0.253 120.749 120.500 -0.008 0.000 2.307 63 R HA -0.041 4.243 4.340 -0.093 0.000 0.199 63 R C 0.739 177.033 176.300 -0.010 0.000 1.000 63 R CA 0.901 56.995 56.100 -0.009 0.000 1.023 63 R CB -0.281 30.014 30.300 -0.008 0.000 0.908 63 R HN 0.216 nan 8.270 nan 0.000 0.473 64 D N 0.724 121.118 120.400 -0.011 0.000 2.360 64 D HA 0.219 4.804 4.640 -0.093 0.000 0.210 64 D C -0.123 176.168 176.300 -0.015 0.000 1.047 64 D CA 0.432 54.425 54.000 -0.011 0.000 0.854 64 D CB 1.062 41.856 40.800 -0.009 0.000 0.936 64 D HN 0.393 nan 8.370 nan 0.000 0.514 65 A N 0.186 122.995 122.820 -0.018 0.000 2.401 65 A HA 0.590 4.854 4.320 -0.093 0.000 0.310 65 A C 0.353 177.923 177.584 -0.024 0.000 1.075 65 A CA -0.647 51.376 52.037 -0.024 0.000 0.746 65 A CB 1.026 20.007 19.000 -0.033 0.000 1.277 65 A HN 0.048 nan 8.150 nan 0.000 0.425 66 T N -0.646 113.894 114.554 -0.024 0.000 2.813 66 T HA 0.326 4.620 4.350 -0.093 0.000 0.297 66 T C 1.311 175.994 174.700 -0.029 0.000 1.036 66 T CA 0.094 62.180 62.100 -0.023 0.000 1.044 66 T CB 0.520 69.375 68.868 -0.021 0.000 0.993 66 T HN 0.625 nan 8.240 nan 0.000 0.535 67 V N 1.377 121.275 119.914 -0.026 0.000 2.282 67 V HA -0.194 3.870 4.120 -0.093 0.000 0.249 67 V C 3.042 179.116 176.094 -0.034 0.000 1.057 67 V CA 2.444 64.726 62.300 -0.029 0.000 1.032 67 V CB -1.261 30.547 31.823 -0.024 0.000 0.645 67 V HN 1.105 nan 8.190 nan 0.000 0.447 68 S N -0.699 114.983 115.700 -0.029 0.000 2.359 68 S HA -0.261 4.153 4.470 -0.093 0.000 0.224 68 S C 1.968 176.545 174.600 -0.038 0.000 1.035 68 S CA 2.087 60.269 58.200 -0.029 0.000 1.018 68 S CB -0.268 62.919 63.200 -0.023 0.000 0.876 68 S HN 0.738 nan 8.310 nan 0.000 0.448 69 E N 0.449 120.626 120.200 -0.038 0.000 2.077 69 E HA -0.103 4.192 4.350 -0.093 0.000 0.193 69 E C 2.136 178.696 176.600 -0.067 0.000 0.989 69 E CA 1.354 57.727 56.400 -0.045 0.000 0.800 69 E CB -0.247 29.431 29.700 -0.038 0.000 0.746 69 E HN 0.490 nan 8.360 nan 0.000 0.452 70 L N 0.844 122.024 121.223 -0.072 0.000 2.046 70 L HA -0.199 4.085 4.340 -0.093 0.000 0.208 70 L C 2.376 179.165 176.870 -0.135 0.000 1.077 70 L CA 1.255 56.031 54.840 -0.107 0.000 0.747 70 L CB -0.295 41.713 42.059 -0.086 0.000 0.896 70 L HN 0.026 nan 8.230 nan 0.000 0.432 71 K N -0.153 120.191 120.400 -0.093 0.000 2.097 71 K HA -0.229 4.035 4.320 -0.093 0.000 0.206 71 K C 2.049 178.597 176.600 -0.088 0.000 1.049 71 K CA 1.433 57.669 56.287 -0.086 0.000 0.933 71 K CB -0.067 32.404 32.500 -0.050 0.000 0.717 71 K HN 0.286 nan 8.250 nan 0.000 0.442 72 E N 1.138 121.294 120.200 -0.074 0.000 2.051 72 E HA -0.172 4.123 4.350 -0.093 0.000 0.192 72 E C 1.937 178.486 176.600 -0.086 0.000 0.991 72 E CA 0.913 57.276 56.400 -0.063 0.000 0.799 72 E CB 0.013 29.684 29.700 -0.047 0.000 0.748 72 E HN 0.185 nan 8.360 nan 0.000 0.449 73 L N 0.276 121.428 121.223 -0.118 0.000 2.131 73 L HA -0.121 4.163 4.340 -0.093 0.000 0.210 73 L C 2.341 179.069 176.870 -0.238 0.000 1.092 73 L CA 1.607 56.357 54.840 -0.149 0.000 0.759 73 L CB -0.305 41.656 42.059 -0.163 0.000 0.903 73 L HN 0.326 nan 8.230 nan 0.000 0.435 74 T N -5.501 108.852 114.554 -0.334 0.000 3.186 74 T HA 0.079 4.373 4.350 -0.093 0.000 0.257 74 T C 0.552 175.164 174.700 -0.147 0.000 1.029 74 T CA -0.246 61.559 62.100 -0.492 0.000 0.916 74 T CB -0.123 68.262 68.868 -0.806 0.000 1.041 74 T HN 0.140 nan 8.240 nan 0.000 0.562 75 D N 1.624 121.974 120.400 -0.084 0.000 2.706 75 D HA -0.155 4.429 4.640 -0.093 0.000 0.230 75 D C 1.316 177.608 176.300 -0.013 0.000 1.184 75 D CA 1.680 55.664 54.000 -0.027 0.000 0.628 75 D CB -1.516 39.289 40.800 0.008 0.000 1.019 75 D HN 0.939 nan 8.370 nan 0.000 0.415 76 G N -0.435 108.343 108.800 -0.036 0.000 2.176 76 G HA2 -0.400 3.504 3.960 -0.093 0.000 0.253 76 G HA3 -0.400 3.504 3.960 -0.093 0.000 0.253 76 G C 1.187 176.089 174.900 0.002 0.000 0.979 76 G CA 0.700 45.790 45.100 -0.017 0.000 0.641 76 G HN 0.542 nan 8.290 nan 0.000 0.530 77 K N -0.525 119.884 120.400 0.015 0.000 2.167 77 K HA 0.275 4.539 4.320 -0.093 0.000 0.203 77 K C 1.470 178.113 176.600 0.071 0.000 1.052 77 K CA 0.387 56.721 56.287 0.078 0.000 0.956 77 K CB 0.412 33.035 32.500 0.205 0.000 0.735 77 K HN 0.548 nan 8.250 nan 0.000 0.451 78 I N 1.424 122.003 120.570 0.014 0.000 2.634 78 I HA -0.059 4.056 4.170 -0.093 0.000 0.284 78 I C 0.089 176.222 176.117 0.027 0.000 1.124 78 I CA 0.476 61.790 61.300 0.024 0.000 1.417 78 I CB 1.024 39.000 38.000 -0.041 0.000 1.396 78 I HN -0.032 nan 8.210 nan 0.000 0.571 79 T N 4.404 118.992 114.554 0.057 0.000 2.907 79 T HA 0.572 4.866 4.350 -0.093 0.000 0.290 79 T C -0.446 174.278 174.700 0.040 0.000 1.066 79 T CA -0.351 61.784 62.100 0.058 0.000 1.012 79 T CB 1.356 70.289 68.868 0.107 0.000 1.184 79 T HN 0.757 nan 8.240 nan 0.000 0.522 80 T N 1.041 115.600 114.554 0.009 0.000 2.945 80 T HA 0.465 4.759 4.350 -0.093 0.000 0.286 80 T C 1.216 175.859 174.700 -0.095 0.000 1.025 80 T CA -0.815 61.264 62.100 -0.036 0.000 1.039 80 T CB 1.210 70.049 68.868 -0.048 0.000 1.068 80 T HN 0.382 nan 8.240 nan 0.000 0.497 81 L N 1.219 122.339 121.223 -0.171 0.000 2.042 81 L HA 0.051 4.335 4.340 -0.093 0.000 0.210 81 L C 2.652 179.183 176.870 -0.566 0.000 1.076 81 L CA 1.982 56.598 54.840 -0.374 0.000 0.749 81 L CB -0.900 40.928 42.059 -0.386 0.000 0.893 81 L HN 0.939 nan 8.230 nan 0.000 0.432 82 K N -0.347 119.837 120.400 -0.361 0.000 2.044 82 K HA -0.266 3.999 4.320 -0.093 0.000 0.210 82 K C 1.926 178.461 176.600 -0.108 0.000 1.049 82 K CA 2.248 58.397 56.287 -0.231 0.000 0.927 82 K CB -0.231 32.212 32.500 -0.094 0.000 0.713 82 K HN 0.530 nan 8.250 nan 0.000 0.443 83 E N -0.004 120.153 120.200 -0.072 0.000 2.106 83 E HA -0.144 4.151 4.350 -0.093 0.000 0.192 83 E C 2.006 178.621 176.600 0.026 0.000 0.984 83 E CA 1.232 57.631 56.400 -0.002 0.000 0.806 83 E CB 0.083 29.792 29.700 0.014 0.000 0.750 83 E HN 0.135 nan 8.360 nan 0.000 0.458 84 V N 1.072 120.972 119.914 -0.024 0.000 2.295 84 V HA -0.247 3.818 4.120 -0.093 0.000 0.246 84 V C 2.007 178.177 176.094 0.127 0.000 1.049 84 V CA 1.517 63.818 62.300 0.003 0.000 1.024 84 V CB -0.526 31.200 31.823 -0.163 0.000 0.648 84 V HN 0.215 nan 8.190 nan 0.000 0.447 85 F N 0.825 120.748 119.950 -0.044 0.000 2.216 85 F HA -0.120 4.351 4.527 -0.094 0.000 0.300 85 F C 2.455 178.245 175.800 -0.018 0.000 1.085 85 F CA 1.147 59.125 58.000 -0.037 0.000 1.326 85 F CB -1.040 37.947 39.000 -0.023 0.000 1.027 85 F HN 0.316 nan 8.300 nan 0.000 0.497 86 E N -0.538 119.771 120.200 0.181 0.000 2.268 86 E HA -0.129 4.166 4.350 -0.093 0.000 0.195 86 E C 1.403 178.049 176.600 0.078 0.000 0.995 86 E CA 0.714 57.176 56.400 0.104 0.000 0.836 86 E CB -0.092 29.653 29.700 0.075 0.000 0.763 86 E HN 0.386 nan 8.360 nan 0.000 0.491 87 N N -0.130 118.621 118.700 0.085 0.000 2.184 87 N HA 0.063 4.747 4.740 -0.093 0.000 0.206 87 N C -0.780 174.770 175.510 0.068 0.000 1.151 87 N CA 0.211 53.305 53.050 0.073 0.000 0.878 87 N CB 1.880 40.418 38.487 0.085 0.000 1.014 87 N HN -0.112 nan 8.380 nan 0.000 0.512 88 V N 1.201 121.153 119.914 0.063 0.000 2.444 88 V HA 0.197 4.261 4.120 -0.093 0.000 0.294 88 V C 0.301 176.401 176.094 0.011 0.000 1.022 88 V CA -0.929 61.393 62.300 0.037 0.000 0.850 88 V CB 1.762 33.596 31.823 0.017 0.000 0.992 88 V HN 0.041 nan 8.190 nan 0.000 0.426 89 S N 2.771 118.472 115.700 0.002 0.000 2.558 89 S HA -0.008 4.406 4.470 -0.093 0.000 0.288 89 S C 1.199 175.771 174.600 -0.046 0.000 1.318 89 S CA 0.163 58.354 58.200 -0.016 0.000 1.056 89 S CB 0.523 63.719 63.200 -0.007 0.000 0.853 89 S HN 0.956 nan 8.310 nan 0.000 0.505 90 D N 2.425 122.783 120.400 -0.069 0.000 2.378 90 D HA -0.095 4.489 4.640 -0.093 0.000 0.227 90 D C 0.796 177.050 176.300 -0.077 0.000 1.012 90 D CA 0.671 54.608 54.000 -0.105 0.000 0.905 90 D CB -0.376 40.346 40.800 -0.131 0.000 0.895 90 D HN 0.739 nan 8.370 nan 0.000 0.532 91 D N -0.350 120.022 120.400 -0.047 0.000 2.347 91 D HA -0.085 4.500 4.640 -0.093 0.000 0.215 91 D C 0.333 176.620 176.300 -0.022 0.000 0.976 91 D CA 0.431 54.413 54.000 -0.031 0.000 0.884 91 D CB -0.057 40.732 40.800 -0.018 0.000 0.915 91 D HN -0.045 nan 8.370 nan 0.000 0.526 92 K N 0.552 120.935 120.400 -0.027 0.000 2.118 92 K HA 0.424 4.688 4.320 -0.093 0.000 0.254 92 K C 0.249 176.826 176.600 -0.037 0.000 0.961 92 K CA -0.860 55.418 56.287 -0.014 0.000 0.876 92 K CB 2.028 34.526 32.500 -0.004 0.000 1.077 92 K HN 0.078 nan 8.250 nan 0.000 0.440 93 I N 2.637 123.197 120.570 -0.017 0.000 2.474 93 I HA 0.226 4.341 4.170 -0.093 0.000 0.287 93 I C 0.239 176.315 176.117 -0.068 0.000 1.048 93 I CA -0.339 60.937 61.300 -0.040 0.000 1.383 93 I CB 0.485 38.494 38.000 0.016 0.000 1.412 93 I HN 0.260 nan 8.210 nan 0.000 0.531 94 I N 6.052 126.554 120.570 -0.114 0.000 2.410 94 I HA 0.215 4.330 4.170 -0.093 0.000 0.286 94 I C -0.091 175.927 176.117 -0.164 0.000 1.009 94 I CA -0.381 60.846 61.300 -0.122 0.000 1.111 94 I CB 1.273 39.225 38.000 -0.081 0.000 1.262 94 I HN 0.598 nan 8.210 nan 0.000 0.443 95 N N 8.062 126.675 118.700 -0.145 0.000 2.437 95 N HA 0.378 5.062 4.740 -0.093 0.000 0.243 95 N C -0.878 174.560 175.510 -0.119 0.000 1.041 95 N CA -0.488 52.467 53.050 -0.159 0.000 0.940 95 N CB 0.756 39.151 38.487 -0.153 0.000 1.133 95 N HN 0.537 nan 8.380 nan 0.000 0.506 96 I N 2.669 123.155 120.570 -0.139 0.000 2.297 96 I HA 0.092 4.207 4.170 -0.093 0.000 0.291 96 I C 0.511 176.622 176.117 -0.010 0.000 1.033 96 I CA -0.428 60.851 61.300 -0.035 0.000 1.253 96 I CB 0.982 39.016 38.000 0.057 0.000 1.396 96 I HN 0.495 nan 8.210 nan 0.000 0.476 97 E N 7.431 127.621 120.200 -0.016 0.000 2.194 97 E HA 0.238 4.532 4.350 -0.093 0.000 0.284 97 E C -0.613 175.982 176.600 -0.008 0.000 1.035 97 E CA -0.766 55.608 56.400 -0.042 0.000 0.836 97 E CB 0.846 30.522 29.700 -0.040 0.000 1.070 97 E HN 0.415 nan 8.360 nan 0.000 0.401 98 I N 5.717 126.267 120.570 -0.034 0.000 2.379 98 I HA 0.036 4.150 4.170 -0.093 0.000 0.290 98 I C 1.024 177.135 176.117 -0.011 0.000 1.063 98 I CA -0.043 61.251 61.300 -0.010 0.000 1.351 98 I CB 0.866 38.838 38.000 -0.048 0.000 1.410 98 I HN 0.535 nan 8.210 nan 0.000 0.505 99 K N 4.656 125.054 120.400 -0.003 0.000 2.356 99 K HA 0.172 4.437 4.320 -0.093 0.000 0.195 99 K C 0.067 176.660 176.600 -0.012 0.000 1.037 99 K CA 0.486 56.764 56.287 -0.016 0.000 1.014 99 K CB 0.550 33.018 32.500 -0.053 0.000 0.815 99 K HN 0.607 nan 8.250 nan 0.000 0.507 100 E N 0.439 120.639 120.200 -0.000 0.000 2.263 100 E HA 0.207 4.501 4.350 -0.093 0.000 0.268 100 E C 0.193 176.804 176.600 0.017 0.000 0.884 100 E CA -0.305 56.097 56.400 0.003 0.000 0.766 100 E CB 2.427 32.126 29.700 -0.001 0.000 1.196 100 E HN -0.082 nan 8.360 nan 0.000 0.416 101 R N 3.172 123.682 120.500 0.017 0.000 2.117 101 R HA -0.187 4.098 4.340 -0.093 0.000 0.243 101 R C 1.646 177.961 176.300 0.025 0.000 1.143 101 R CA 2.120 58.237 56.100 0.030 0.000 0.968 101 R CB 0.094 30.406 30.300 0.020 0.000 0.863 101 R HN 0.586 nan 8.270 nan 0.000 0.444 102 E N 0.171 120.378 120.200 0.011 0.000 2.333 102 E HA -0.155 4.140 4.350 -0.093 0.000 0.198 102 E C 1.369 177.971 176.600 0.004 0.000 1.007 102 E CA 1.246 57.647 56.400 0.003 0.000 0.845 102 E CB -0.098 29.601 29.700 -0.003 0.000 0.766 102 E HN 0.499 nan 8.360 nan 0.000 0.507 103 A N 1.220 124.049 122.820 0.016 0.000 2.169 103 A HA 0.381 4.645 4.320 -0.093 0.000 0.212 103 A C 2.364 179.969 177.584 0.034 0.000 1.153 103 A CA 0.866 52.916 52.037 0.021 0.000 0.756 103 A CB -0.239 18.777 19.000 0.028 0.000 0.813 103 A HN 0.352 nan 8.150 nan 0.000 0.471 104 A N 0.615 123.466 122.820 0.051 0.000 1.877 104 A HA -0.193 4.071 4.320 -0.093 0.000 0.216 104 A C 1.759 179.293 177.584 -0.082 0.000 1.186 104 A CA 1.881 53.961 52.037 0.073 0.000 0.620 104 A CB -0.491 18.587 19.000 0.129 0.000 0.822 104 A HN 0.418 nan 8.150 nan 0.000 0.443 105 D N -0.001 120.344 120.400 -0.090 0.000 2.117 105 D HA -0.048 4.536 4.640 -0.093 0.000 0.197 105 D C 2.246 178.495 176.300 -0.086 0.000 0.987 105 D CA 1.554 55.481 54.000 -0.121 0.000 0.829 105 D CB -0.459 40.288 40.800 -0.088 0.000 0.961 105 D HN 0.417 nan 8.370 nan 0.000 0.460 106 A N 0.569 123.362 122.820 -0.045 0.000 1.933 106 A HA -0.124 4.140 4.320 -0.093 0.000 0.218 106 A C 2.529 180.109 177.584 -0.008 0.000 1.175 106 A CA 1.105 53.127 52.037 -0.025 0.000 0.628 106 A CB -0.673 18.317 19.000 -0.016 0.000 0.814 106 A HN 0.144 nan 8.150 nan 0.000 0.444 107 V N 0.012 119.931 119.914 0.008 0.000 2.295 107 V HA -0.247 3.817 4.120 -0.093 0.000 0.246 107 V C 2.558 178.683 176.094 0.053 0.000 1.049 107 V CA 1.946 64.288 62.300 0.070 0.000 1.024 107 V CB -0.726 31.183 31.823 0.144 0.000 0.648 107 V HN 0.573 nan 8.190 nan 0.000 0.447 108 L N -0.227 120.933 121.223 -0.105 0.000 2.083 108 L HA -0.191 4.093 4.340 -0.093 0.000 0.209 108 L C 2.629 179.468 176.870 -0.053 0.000 1.083 108 L CA 1.682 56.409 54.840 -0.188 0.000 0.752 108 L CB -0.491 41.329 42.059 -0.397 0.000 0.899 108 L HN 0.361 nan 8.230 nan 0.000 0.433 109 E N 0.290 120.466 120.200 -0.039 0.000 2.051 109 E HA -0.223 4.071 4.350 -0.093 0.000 0.192 109 E C 2.191 178.822 176.600 0.051 0.000 0.991 109 E CA 1.403 57.799 56.400 -0.006 0.000 0.799 109 E CB -0.261 29.429 29.700 -0.017 0.000 0.748 109 E HN 0.210 nan 8.360 nan 0.000 0.449 110 I N -0.352 120.268 120.570 0.082 0.000 2.676 110 I HA -0.079 4.035 4.170 -0.093 0.000 0.259 110 I C 1.811 178.106 176.117 0.296 0.000 1.194 110 I CA 1.423 62.811 61.300 0.146 0.000 1.473 110 I CB -0.665 37.385 38.000 0.083 0.000 1.096 110 I HN 0.214 nan 8.210 nan 0.000 0.443 111 S N -0.536 115.342 115.700 0.297 0.000 2.527 111 S HA -0.011 4.403 4.470 -0.093 0.000 0.222 111 S C 1.820 176.525 174.600 0.175 0.000 0.985 111 S CA 0.283 58.695 58.200 0.354 0.000 0.921 111 S CB -0.258 63.256 63.200 0.523 0.000 0.772 111 S HN 0.620 nan 8.310 nan 0.000 0.529 112 K N 1.961 122.428 120.400 0.113 0.000 2.103 112 K HA -0.174 4.090 4.320 -0.093 0.000 0.207 112 K C 2.061 178.679 176.600 0.030 0.000 1.048 112 K CA 1.402 57.722 56.287 0.055 0.000 0.930 112 K CB -0.129 32.389 32.500 0.030 0.000 0.716 112 K HN 0.476 nan 8.250 nan 0.000 0.444 113 K N 0.681 121.099 120.400 0.030 0.000 2.366 113 K HA -0.040 4.224 4.320 -0.093 0.000 0.198 113 K C 0.863 177.425 176.600 -0.062 0.000 1.044 113 K CA 0.321 56.605 56.287 -0.004 0.000 0.973 113 K CB 0.158 32.668 32.500 0.016 0.000 0.767 113 K HN -0.150 nan 8.250 nan 0.000 0.475 114 R N 2.555 122.986 120.500 -0.114 0.000 2.445 114 R HA 0.170 4.454 4.340 -0.093 0.000 0.308 114 R C -0.819 175.358 176.300 -0.204 0.000 0.961 114 R CA -0.762 55.179 56.100 -0.264 0.000 0.862 114 R CB 1.097 31.019 30.300 -0.631 0.000 1.144 114 R HN 0.242 nan 8.270 nan 0.000 0.447 115 K N 2.494 122.783 120.400 -0.185 0.000 2.209 115 K HA 0.340 4.604 4.320 -0.093 0.000 0.238 115 K C -0.519 175.971 176.600 -0.183 0.000 1.028 115 K CA -0.634 55.565 56.287 -0.147 0.000 0.935 115 K CB 0.498 32.936 32.500 -0.103 0.000 1.162 115 K HN 0.598 nan 8.250 nan 0.000 0.485 116 N N -0.192 118.416 118.700 -0.155 0.000 2.740 116 N HA -0.150 4.535 4.740 -0.093 0.000 0.248 116 N C -1.344 174.044 175.510 -0.204 0.000 1.062 116 N CA 0.757 53.714 53.050 -0.155 0.000 0.704 116 N CB -1.180 37.239 38.487 -0.112 0.000 0.968 116 N HN 0.502 nan 8.380 nan 0.000 0.547 117 L N 0.410 121.474 121.223 -0.265 0.000 2.325 117 L HA 0.619 4.904 4.340 -0.093 0.000 0.278 117 L C 0.595 177.181 176.870 -0.474 0.000 1.023 117 L CA -0.702 53.897 54.840 -0.402 0.000 0.811 117 L CB 1.595 43.335 42.059 -0.531 0.000 1.249 117 L HN -0.013 nan 8.230 nan 0.000 0.431 118 I N 2.135 122.414 120.570 -0.484 0.000 2.418 118 I HA 0.331 4.445 4.170 -0.093 0.000 0.287 118 I C -0.942 174.902 176.117 -0.454 0.000 1.008 118 I CA -0.312 60.772 61.300 -0.360 0.000 1.104 118 I CB 1.588 39.512 38.000 -0.126 0.000 1.264 118 I HN 0.285 nan 8.210 nan 0.000 0.438 119 F N 4.451 124.392 119.950 -0.015 0.000 2.404 119 F HA 0.520 4.993 4.527 -0.091 0.000 0.345 119 F C 0.773 176.430 175.800 -0.238 0.000 1.110 119 F CA -0.359 57.563 58.000 -0.130 0.000 1.130 119 F CB 1.492 40.377 39.000 -0.191 0.000 1.129 119 F HN 0.423 nan 8.300 nan 0.000 0.500 120 S N 1.193 116.801 115.700 -0.153 0.000 2.632 120 S HA 0.888 5.302 4.470 -0.093 0.000 0.289 120 S C -0.748 173.679 174.600 -0.288 0.000 1.115 120 S CA -0.803 57.216 58.200 -0.301 0.000 0.889 120 S CB 2.084 64.985 63.200 -0.497 0.000 1.116 120 S HN 0.668 nan 8.310 nan 0.000 0.486 121 S N -0.604 114.908 115.700 -0.313 0.000 2.565 121 S HA 0.515 4.929 4.470 -0.093 0.000 0.274 121 S C -0.963 173.482 174.600 -0.259 0.000 1.144 121 S CA -0.708 57.349 58.200 -0.238 0.000 0.849 121 S CB 0.369 63.460 63.200 -0.183 0.000 1.103 121 S HN 0.594 nan 8.310 nan 0.000 0.455 122 F N 1.326 121.232 119.950 -0.072 0.000 2.661 122 F HA 0.216 4.687 4.527 -0.094 0.000 0.298 122 F C 1.421 177.195 175.800 -0.044 0.000 1.137 122 F CA 0.236 58.214 58.000 -0.037 0.000 1.454 122 F CB 0.227 39.211 39.000 -0.027 0.000 1.103 122 F HN 0.484 nan 8.300 nan 0.000 0.577 123 D N 1.125 121.571 120.400 0.075 0.000 2.483 123 D HA 0.102 4.686 4.640 -0.093 0.000 0.220 123 D C 1.260 177.539 176.300 -0.035 0.000 1.173 123 D CA 0.183 54.194 54.000 0.018 0.000 0.964 123 D CB 0.183 40.986 40.800 0.006 0.000 1.046 123 D HN 0.197 nan 8.370 nan 0.000 0.517 124 L N 1.747 122.937 121.223 -0.056 0.000 2.093 124 L HA -0.117 4.167 4.340 -0.093 0.000 0.208 124 L C 1.557 178.389 176.870 -0.063 0.000 1.085 124 L CA 0.689 55.451 54.840 -0.131 0.000 0.755 124 L CB -0.134 41.717 42.059 -0.347 0.000 0.904 124 L HN 0.204 nan 8.230 nan 0.000 0.435 125 D N 0.424 120.801 120.400 -0.039 0.000 2.144 125 D HA -0.180 4.404 4.640 -0.093 0.000 0.199 125 D C 2.088 178.384 176.300 -0.005 0.000 0.984 125 D CA 1.002 54.998 54.000 -0.008 0.000 0.834 125 D CB -0.195 40.605 40.800 -0.001 0.000 0.955 125 D HN 0.147 nan 8.370 nan 0.000 0.465 126 L N 0.585 121.800 121.223 -0.013 0.000 2.012 126 L HA -0.148 4.136 4.340 -0.093 0.000 0.210 126 L C 2.074 178.959 176.870 0.026 0.000 1.073 126 L CA 1.505 56.355 54.840 0.016 0.000 0.748 126 L CB -0.569 41.496 42.059 0.012 0.000 0.891 126 L HN 0.017 nan 8.230 nan 0.000 0.431 127 L N -0.687 120.448 121.223 -0.146 0.000 2.017 127 L HA -0.194 4.091 4.340 -0.093 0.000 0.208 127 L C 2.283 178.907 176.870 -0.410 0.000 1.073 127 L CA 1.409 55.980 54.840 -0.448 0.000 0.745 127 L CB -0.932 40.673 42.059 -0.756 0.000 0.894 127 L HN 0.273 nan 8.230 nan 0.000 0.432 128 D N -0.055 120.250 120.400 -0.158 0.000 2.178 128 D HA -0.163 4.422 4.640 -0.093 0.000 0.201 128 D C 2.087 178.424 176.300 0.060 0.000 0.980 128 D CA 1.124 55.154 54.000 0.049 0.000 0.842 128 D CB 0.014 40.900 40.800 0.144 0.000 0.948 128 D HN 0.446 nan 8.370 nan 0.000 0.472 129 E N 0.074 120.293 120.200 0.033 0.000 2.122 129 E HA 0.016 4.310 4.350 -0.093 0.000 0.190 129 E C 1.652 178.255 176.600 0.005 0.000 0.977 129 E CA 0.643 57.059 56.400 0.027 0.000 0.820 129 E CB 0.299 30.009 29.700 0.018 0.000 0.770 129 E HN 0.132 nan 8.360 nan 0.000 0.462 130 K N -0.729 119.679 120.400 0.013 0.000 2.412 130 K HA 0.154 4.418 4.320 -0.093 0.000 0.202 130 K C 0.398 176.798 176.600 -0.332 0.000 1.102 130 K CA -0.006 56.194 56.287 -0.144 0.000 1.027 130 K CB 0.672 33.057 32.500 -0.191 0.000 0.931 130 K HN 0.006 nan 8.250 nan 0.000 0.557 131 F N 1.657 121.518 119.950 -0.148 0.000 2.654 131 F HA 0.194 4.666 4.527 -0.092 0.000 0.303 131 F C 0.290 176.177 175.800 0.146 0.000 1.099 131 F CA -0.476 57.464 58.000 -0.101 0.000 1.270 131 F CB 0.418 39.282 39.000 -0.227 0.000 1.024 131 F HN -0.363 nan 8.300 nan 0.000 0.548 132 K N 0.433 120.974 120.400 0.234 0.000 2.485 132 K HA 0.240 4.505 4.320 -0.093 0.000 0.277 132 K C 1.307 177.991 176.600 0.141 0.000 0.990 132 K CA 0.805 57.237 56.287 0.243 0.000 0.994 132 K CB 0.013 32.602 32.500 0.147 0.000 0.906 132 K HN 0.404 nan 8.250 nan 0.000 0.488 133 G N 1.161 110.037 108.800 0.128 0.000 2.162 133 G HA2 -0.282 3.622 3.960 -0.093 0.000 0.260 133 G HA3 -0.282 3.622 3.960 -0.093 0.000 0.260 133 G C 0.273 175.235 174.900 0.102 0.000 0.976 133 G CA 0.918 46.065 45.100 0.078 0.000 0.655 133 G HN 0.851 nan 8.290 nan 0.000 0.533 134 T N -2.730 111.938 114.554 0.191 0.000 2.907 134 T HA 0.693 4.988 4.350 -0.093 0.000 0.290 134 T C -0.230 174.606 174.700 0.228 0.000 1.066 134 T CA -0.775 61.486 62.100 0.269 0.000 1.012 134 T CB 1.970 71.124 68.868 0.478 0.000 1.184 134 T HN 0.230 nan 8.240 nan 0.000 0.522 135 K N 1.972 122.458 120.400 0.144 0.000 2.316 135 K HA 0.375 4.639 4.320 -0.093 0.000 0.289 135 K C -0.992 175.733 176.600 0.208 0.000 1.070 135 K CA -0.428 55.837 56.287 -0.037 0.000 0.928 135 K CB 0.139 32.375 32.500 -0.440 0.000 1.039 135 K HN 0.715 nan 8.250 nan 0.000 0.480 136 Y N -1.317 119.064 120.300 0.134 0.000 2.576 136 Y HA 0.719 5.212 4.550 -0.094 0.000 0.346 136 Y C -0.261 175.625 175.900 -0.023 0.000 1.018 136 Y CA -1.497 56.639 58.100 0.061 0.000 1.050 136 Y CB 1.583 40.063 38.460 0.033 0.000 1.280 136 Y HN 0.472 nan 8.280 nan 0.000 0.474 137 G N 1.403 110.262 108.800 0.098 0.000 2.643 137 G HA2 0.470 4.374 3.960 -0.093 0.000 0.305 137 G HA3 0.470 4.374 3.960 -0.093 0.000 0.305 137 G C -2.136 172.668 174.900 -0.161 0.000 1.387 137 G CA -0.793 44.216 45.100 -0.153 0.000 0.982 137 G HN 0.471 nan 8.290 nan 0.000 0.501 138 Y N 1.393 121.678 120.300 -0.025 0.000 2.402 138 Y HA 0.299 4.793 4.550 -0.093 0.000 0.333 138 Y C 0.862 176.689 175.900 -0.121 0.000 1.076 138 Y CA -0.927 57.166 58.100 -0.013 0.000 1.299 138 Y CB 1.022 39.607 38.460 0.208 0.000 1.197 138 Y HN 0.225 nan 8.280 nan 0.000 0.517 139 L N 5.247 126.366 121.223 -0.174 0.000 2.290 139 L HA 0.300 4.584 4.340 -0.093 0.000 0.284 139 L C -0.479 176.313 176.870 -0.130 0.000 1.078 139 L CA -0.339 54.248 54.840 -0.422 0.000 0.815 139 L CB 0.523 41.706 42.059 -1.460 0.000 1.162 139 L HN 0.410 nan 8.230 nan 0.000 0.435 140 I N 3.012 123.704 120.570 0.204 0.000 2.354 140 I HA 0.310 4.424 4.170 -0.093 0.000 0.292 140 I C -0.152 176.277 176.117 0.520 0.000 0.989 140 I CA -0.462 60.990 61.300 0.254 0.000 1.188 140 I CB 1.301 39.314 38.000 0.021 0.000 1.342 140 I HN 0.573 nan 8.210 nan 0.000 0.457 141 D N 3.981 124.673 120.400 0.488 0.000 2.689 141 D HA 0.425 5.009 4.640 -0.093 0.000 0.255 141 D C 0.761 177.236 176.300 0.291 0.000 1.113 141 D CA -0.213 54.021 54.000 0.389 0.000 1.115 141 D CB 0.416 41.363 40.800 0.246 0.000 1.334 141 D HN 0.373 nan 8.370 nan 0.000 0.621 142 E N -1.000 119.307 120.200 0.179 0.000 2.204 142 E HA -0.050 4.244 4.350 -0.093 0.000 0.194 142 E C 1.701 178.332 176.600 0.052 0.000 0.989 142 E CA 1.799 58.297 56.400 0.163 0.000 0.824 142 E CB -0.751 28.988 29.700 0.065 0.000 0.756 142 E HN 0.431 nan 8.360 nan 0.000 0.477 143 E N 0.272 120.464 120.200 -0.014 0.000 2.290 143 E HA -0.052 4.242 4.350 -0.093 0.000 0.199 143 E C 1.987 178.473 176.600 -0.190 0.000 0.912 143 E CA 0.398 56.713 56.400 -0.142 0.000 0.924 143 E CB -0.073 29.581 29.700 -0.077 0.000 0.901 143 E HN 0.881 nan 8.360 nan 0.000 0.487 144 N N 1.461 120.143 118.700 -0.030 0.000 2.309 144 N HA -0.186 4.499 4.740 -0.093 0.000 0.182 144 N C 1.711 177.205 175.510 -0.026 0.000 1.018 144 N CA 1.703 54.754 53.050 0.000 0.000 0.876 144 N CB -0.773 37.775 38.487 0.102 0.000 0.972 144 N HN 0.657 nan 8.380 nan 0.000 0.434 145 Y N -1.462 118.770 120.300 -0.113 0.000 2.546 145 Y HA 0.398 4.893 4.550 -0.092 0.000 0.287 145 Y C 1.588 177.493 175.900 0.008 0.000 1.158 145 Y CA -0.398 57.606 58.100 -0.160 0.000 1.307 145 Y CB -0.490 37.599 38.460 -0.620 0.000 1.036 145 Y HN 0.176 nan 8.280 nan 0.000 0.532 146 G N 1.331 109.901 108.800 -0.384 0.000 2.574 146 G HA2 -0.375 3.529 3.960 -0.093 0.000 0.301 146 G HA3 -0.375 3.529 3.960 -0.093 0.000 0.301 146 G C 0.127 174.829 174.900 -0.329 0.000 1.166 146 G CA 0.837 45.778 45.100 -0.264 0.000 0.971 146 G HN 1.075 nan 8.290 nan 0.000 0.542 147 S N 0.087 115.767 115.700 -0.032 0.000 2.654 147 S HA 0.704 5.118 4.470 -0.093 0.000 0.283 147 S C 1.585 176.386 174.600 0.335 0.000 1.180 147 S CA -0.025 58.232 58.200 0.096 0.000 1.021 147 S CB 1.696 64.953 63.200 0.096 0.000 1.018 147 S HN 0.771 nan 8.310 nan 0.000 0.532 148 I N 0.770 121.580 120.570 0.400 0.000 2.194 148 I HA -0.213 3.901 4.170 -0.093 0.000 0.246 148 I C 2.795 179.123 176.117 0.352 0.000 1.093 148 I CA 1.966 63.511 61.300 0.409 0.000 1.355 148 I CB -0.430 37.762 38.000 0.319 0.000 1.046 148 I HN 0.893 nan 8.210 nan 0.000 0.413 149 E N 1.160 121.518 120.200 0.263 0.000 2.077 149 E HA -0.239 4.056 4.350 -0.093 0.000 0.193 149 E C 1.919 178.644 176.600 0.209 0.000 0.989 149 E CA 1.388 57.914 56.400 0.210 0.000 0.800 149 E CB 0.098 29.888 29.700 0.151 0.000 0.746 149 E HN 0.413 nan 8.360 nan 0.000 0.452 150 N N -0.123 118.707 118.700 0.216 0.000 2.188 150 N HA -0.142 4.542 4.740 -0.093 0.000 0.184 150 N C 1.481 177.151 175.510 0.268 0.000 1.018 150 N CA 0.729 53.897 53.050 0.196 0.000 0.858 150 N CB -0.400 38.181 38.487 0.157 0.000 0.989 150 N HN 0.188 nan 8.380 nan 0.000 0.426 151 F N 1.688 121.761 119.950 0.205 0.000 2.146 151 F HA -0.087 4.384 4.527 -0.094 0.000 0.298 151 F C 2.130 178.085 175.800 0.259 0.000 1.096 151 F CA 0.694 58.832 58.000 0.230 0.000 1.275 151 F CB -0.448 38.735 39.000 0.306 0.000 1.008 151 F HN -0.230 nan 8.300 nan 0.000 0.480 152 V N 0.375 120.461 119.914 0.287 0.000 2.332 152 V HA -0.314 3.750 4.120 -0.093 0.000 0.248 152 V C 2.248 178.418 176.094 0.127 0.000 1.055 152 V CA 2.303 64.767 62.300 0.273 0.000 1.038 152 V CB -0.738 31.229 31.823 0.241 0.000 0.651 152 V HN 0.335 nan 8.190 nan 0.000 0.450 153 E N -0.243 120.024 120.200 0.110 0.000 2.077 153 E HA -0.259 4.035 4.350 -0.093 0.000 0.193 153 E C 2.447 179.069 176.600 0.037 0.000 0.989 153 E CA 1.368 57.814 56.400 0.076 0.000 0.800 153 E CB -0.218 29.533 29.700 0.085 0.000 0.746 153 E HN 0.458 nan 8.360 nan 0.000 0.452 154 R N 0.706 121.215 120.500 0.016 0.000 2.073 154 R HA -0.133 4.152 4.340 -0.093 0.000 0.234 154 R C 2.261 178.548 176.300 -0.023 0.000 1.134 154 R CA 1.191 57.297 56.100 0.011 0.000 0.952 154 R CB -0.128 30.180 30.300 0.013 0.000 0.850 154 R HN 0.034 nan 8.270 nan 0.000 0.433 155 V N 1.528 121.318 119.914 -0.208 0.000 2.343 155 V HA -0.199 3.865 4.120 -0.093 0.000 0.247 155 V C 2.257 178.243 176.094 -0.180 0.000 1.051 155 V CA 1.776 63.881 62.300 -0.324 0.000 1.036 155 V CB -0.420 30.873 31.823 -0.883 0.000 0.654 155 V HN 0.375 nan 8.190 nan 0.000 0.451 156 E N 0.296 120.452 120.200 -0.074 0.000 2.085 156 E HA -0.280 4.014 4.350 -0.093 0.000 0.194 156 E C 2.242 178.839 176.600 -0.005 0.000 0.994 156 E CA 1.620 58.014 56.400 -0.010 0.000 0.801 156 E CB -0.185 29.539 29.700 0.041 0.000 0.743 156 E HN 0.624 nan 8.360 nan 0.000 0.453 157 K N 0.539 120.945 120.400 0.011 0.000 2.103 157 K HA -0.115 4.150 4.320 -0.093 0.000 0.204 157 K C 1.690 178.311 176.600 0.035 0.000 1.052 157 K CA 1.092 57.397 56.287 0.029 0.000 0.945 157 K CB 0.284 32.811 32.500 0.045 0.000 0.722 157 K HN -0.098 nan 8.250 nan 0.000 0.443 158 E N 0.238 120.464 120.200 0.043 0.000 2.389 158 E HA 0.053 4.347 4.350 -0.093 0.000 0.199 158 E C -0.252 176.336 176.600 -0.020 0.000 0.978 158 E CA 0.017 56.463 56.400 0.078 0.000 0.912 158 E CB 0.522 30.352 29.700 0.216 0.000 0.907 158 E HN 0.145 nan 8.360 nan 0.000 0.494 159 R N 1.234 121.674 120.500 -0.101 0.000 3.146 159 R HA -0.117 4.168 4.340 -0.093 0.000 0.250 159 R C -2.352 173.753 176.300 -0.325 0.000 0.912 159 R CA 0.256 56.249 56.100 -0.178 0.000 0.633 159 R CB -2.440 27.796 30.300 -0.108 0.000 1.180 159 R HN 0.263 nan 8.270 nan 0.000 0.464 160 P HA -0.087 nan 4.420 nan 0.000 0.269 160 P C 0.790 177.837 177.300 -0.421 0.000 1.215 160 P CA -0.222 62.433 63.100 -0.742 0.000 0.780 160 P CB 0.438 31.577 31.700 -0.936 0.000 0.898 161 Y N 2.391 122.415 120.300 -0.460 0.000 2.181 161 Y HA -0.135 4.358 4.550 -0.094 0.000 0.288 161 Y C 0.885 176.736 175.900 -0.082 0.000 1.146 161 Y CA 1.805 59.783 58.100 -0.205 0.000 1.164 161 Y CB 0.022 38.407 38.460 -0.126 0.000 0.982 161 Y HN 0.502 nan 8.280 nan 0.000 0.515 162 S N -0.734 114.899 115.700 -0.112 0.000 2.618 162 S HA 0.667 5.082 4.470 -0.093 0.000 0.277 162 S C -1.448 173.233 174.600 0.136 0.000 1.138 162 S CA -1.021 57.191 58.200 0.019 0.000 0.844 162 S CB 2.073 65.503 63.200 0.383 0.000 1.127 162 S HN 0.118 nan 8.310 nan 0.000 0.474 163 L N 1.807 123.204 121.223 0.291 0.000 2.385 163 L HA 0.518 4.802 4.340 -0.093 0.000 0.273 163 L C -0.718 176.505 176.870 0.588 0.000 0.990 163 L CA -0.594 54.475 54.840 0.382 0.000 0.821 163 L CB 1.781 44.008 42.059 0.280 0.000 1.279 163 L HN 0.794 nan 8.230 nan 0.000 0.412 164 H N 3.154 122.406 119.070 0.302 0.000 2.673 164 H HA 0.426 4.928 4.556 -0.090 0.000 0.293 164 H C -0.892 174.775 175.328 0.565 0.000 1.065 164 H CA -0.659 55.629 56.048 0.400 0.000 1.236 164 H CB 2.084 31.944 29.762 0.163 0.000 1.389 164 H HN 0.220 nan 8.280 nan 0.000 0.481 165 V N 5.361 125.605 119.914 0.549 0.000 2.581 165 V HA 0.236 4.300 4.120 -0.093 0.000 0.303 165 V C -2.048 173.929 176.094 -0.195 0.000 1.041 165 V CA -2.192 60.258 62.300 0.250 0.000 0.907 165 V CB 2.286 34.185 31.823 0.127 0.000 0.994 165 V HN 0.627 nan 8.190 nan 0.000 0.442 166 P HA 0.053 nan 4.420 nan 0.000 0.268 166 P C 0.054 177.115 177.300 -0.399 0.000 1.205 166 P CA 0.043 62.557 63.100 -0.976 0.000 0.771 166 P CB 0.216 31.417 31.700 -0.833 0.000 0.858 167 Y N 1.730 121.881 120.300 -0.248 0.000 2.403 167 Y HA -0.192 4.312 4.550 -0.077 0.000 0.291 167 Y C 1.797 177.769 175.900 0.121 0.000 1.143 167 Y CA 1.085 59.219 58.100 0.056 0.000 1.257 167 Y CB -1.615 36.845 38.460 -0.001 0.000 0.984 167 Y HN 0.217 nan 8.280 nan 0.000 0.550 168 Q N 1.336 120.957 119.800 -0.299 0.000 2.364 168 Q HA -0.031 4.254 4.340 -0.093 0.000 0.209 168 Q C 2.431 178.385 176.000 -0.076 0.000 0.977 168 Q CA 1.323 57.031 55.803 -0.158 0.000 0.885 168 Q CB -0.433 28.122 28.738 -0.305 0.000 0.941 168 Q HN 0.684 nan 8.270 nan 0.000 0.464 169 A N -0.134 122.604 122.820 -0.138 0.000 1.978 169 A HA -0.158 4.107 4.320 -0.093 0.000 0.220 169 A C 1.353 178.767 177.584 -0.284 0.000 1.170 169 A CA 1.051 52.935 52.037 -0.255 0.000 0.636 169 A CB -0.660 18.099 19.000 -0.402 0.000 0.810 169 A HN 0.407 nan 8.150 nan 0.000 0.448 170 F N 0.350 120.285 119.950 -0.024 0.000 2.802 170 F HA 0.026 4.502 4.527 -0.085 0.000 0.300 170 F C 1.966 177.768 175.800 0.003 0.000 1.168 170 F CA 0.937 58.934 58.000 -0.004 0.000 1.433 170 F CB -0.170 38.840 39.000 0.017 0.000 1.115 170 F HN 0.342 nan 8.300 nan 0.000 0.582 171 E N 0.146 120.413 120.200 0.112 0.000 2.347 171 E HA -0.004 4.290 4.350 -0.093 0.000 0.196 171 E C 0.330 176.954 176.600 0.041 0.000 1.008 171 E CA 0.405 56.849 56.400 0.074 0.000 0.852 171 E CB 0.153 29.884 29.700 0.050 0.000 0.783 171 E HN 0.332 nan 8.360 nan 0.000 0.505 172 L N 1.491 122.720 121.223 0.010 0.000 2.287 172 L HA 0.154 4.438 4.340 -0.093 0.000 0.287 172 L C 1.174 178.053 176.870 0.015 0.000 1.022 172 L CA -0.572 54.276 54.840 0.013 0.000 0.814 172 L CB 1.542 43.602 42.059 0.001 0.000 1.217 172 L HN -0.098 nan 8.230 nan 0.000 0.420 173 E N 1.884 122.112 120.200 0.047 0.000 2.110 173 E HA -0.241 4.053 4.350 -0.093 0.000 0.193 173 E C 1.474 178.116 176.600 0.070 0.000 0.988 173 E CA 1.451 57.883 56.400 0.054 0.000 0.804 173 E CB 0.017 29.753 29.700 0.061 0.000 0.745 173 E HN 0.628 nan 8.360 nan 0.000 0.458 174 Y N 1.234 121.511 120.300 -0.039 0.000 2.242 174 Y HA -0.100 4.394 4.550 -0.092 0.000 0.291 174 Y C 2.229 178.077 175.900 -0.085 0.000 1.137 174 Y CA 1.077 59.146 58.100 -0.051 0.000 1.181 174 Y CB -0.471 37.968 38.460 -0.035 0.000 0.989 174 Y HN -0.005 nan 8.280 nan 0.000 0.527 175 A N -0.583 122.125 122.820 -0.187 0.000 1.908 175 A HA -0.176 4.088 4.320 -0.093 0.000 0.218 175 A C 2.381 179.762 177.584 -0.338 0.000 1.181 175 A CA 2.142 53.991 52.037 -0.313 0.000 0.627 175 A CB -1.355 17.488 19.000 -0.261 0.000 0.818 175 A HN 0.298 nan 8.150 nan 0.000 0.445 176 V N 0.067 119.847 119.914 -0.225 0.000 2.332 176 V HA -0.315 3.749 4.120 -0.093 0.000 0.248 176 V C 2.546 178.553 176.094 -0.146 0.000 1.055 176 V CA 2.469 64.687 62.300 -0.136 0.000 1.038 176 V CB -0.764 31.068 31.823 0.015 0.000 0.651 176 V HN 0.796 nan 8.190 nan 0.000 0.450 177 E N -0.046 120.049 120.200 -0.174 0.000 2.077 177 E HA -0.194 4.100 4.350 -0.093 0.000 0.193 177 E C 2.205 178.609 176.600 -0.328 0.000 0.989 177 E CA 1.686 57.975 56.400 -0.184 0.000 0.800 177 E CB -0.040 29.595 29.700 -0.109 0.000 0.746 177 E HN 0.417 nan 8.360 nan 0.000 0.452 178 V N 1.317 120.908 119.914 -0.538 0.000 2.295 178 V HA -0.278 3.786 4.120 -0.093 0.000 0.246 178 V C 2.457 178.103 176.094 -0.747 0.000 1.049 178 V CA 1.617 63.492 62.300 -0.709 0.000 1.024 178 V CB -0.448 30.924 31.823 -0.752 0.000 0.648 178 V HN 0.346 nan 8.190 nan 0.000 0.447 179 L N -0.739 120.232 121.223 -0.419 0.000 2.093 179 L HA -0.152 4.132 4.340 -0.093 0.000 0.208 179 L C 2.756 179.582 176.870 -0.074 0.000 1.085 179 L CA 1.501 56.249 54.840 -0.153 0.000 0.755 179 L CB -0.589 41.428 42.059 -0.071 0.000 0.904 179 L HN 0.227 nan 8.230 nan 0.000 0.435 180 R N -0.557 119.881 120.500 -0.102 0.000 2.105 180 R HA -0.128 4.156 4.340 -0.093 0.000 0.239 180 R C 2.511 178.773 176.300 -0.064 0.000 1.135 180 R CA 1.564 57.636 56.100 -0.048 0.000 0.967 180 R CB -0.353 29.921 30.300 -0.044 0.000 0.861 180 R HN 0.251 nan 8.270 nan 0.000 0.442 181 S N 0.324 115.926 115.700 -0.163 0.000 2.368 181 S HA -0.090 4.325 4.470 -0.093 0.000 0.225 181 S C 1.533 176.130 174.600 -0.006 0.000 1.030 181 S CA 1.082 59.202 58.200 -0.133 0.000 0.999 181 S CB -0.198 62.863 63.200 -0.231 0.000 0.844 181 S HN 0.156 nan 8.310 nan 0.000 0.459 182 F N 1.598 121.524 119.950 -0.040 0.000 2.134 182 F HA 0.045 4.516 4.527 -0.094 0.000 0.299 182 F C 2.459 178.232 175.800 -0.044 0.000 1.097 182 F CA 0.709 58.683 58.000 -0.044 0.000 1.264 182 F CB -0.870 38.108 39.000 -0.037 0.000 1.001 182 F HN 0.089 nan 8.300 nan 0.000 0.479 183 R N 0.610 121.202 120.500 0.153 0.000 2.096 183 R HA -0.162 4.122 4.340 -0.093 0.000 0.235 183 R C 2.285 178.603 176.300 0.031 0.000 1.127 183 R CA 1.354 57.491 56.100 0.062 0.000 0.968 183 R CB -0.218 30.108 30.300 0.043 0.000 0.861 183 R HN 0.171 nan 8.270 nan 0.000 0.440 184 K N 0.578 120.997 120.400 0.032 0.000 2.147 184 K HA -0.141 4.124 4.320 -0.093 0.000 0.205 184 K C 1.296 177.908 176.600 0.021 0.000 1.049 184 K CA 1.417 57.714 56.287 0.017 0.000 0.936 184 K CB 0.149 32.655 32.500 0.010 0.000 0.722 184 K HN 0.085 nan 8.250 nan 0.000 0.446 185 K N -1.101 119.322 120.400 0.038 0.000 2.486 185 K HA 0.015 4.279 4.320 -0.093 0.000 0.194 185 K C 0.765 177.367 176.600 0.003 0.000 1.033 185 K CA 0.667 56.971 56.287 0.028 0.000 1.004 185 K CB 0.475 33.005 32.500 0.050 0.000 0.798 185 K HN 0.471 nan 8.250 nan 0.000 0.495 186 G N 1.473 110.268 108.800 -0.007 0.000 2.179 186 G HA2 -0.213 3.691 3.960 -0.093 0.000 0.220 186 G HA3 -0.213 3.691 3.960 -0.093 0.000 0.220 186 G C 0.126 174.974 174.900 -0.086 0.000 0.990 186 G CA -0.501 44.579 45.100 -0.034 0.000 0.646 186 G HN 0.165 nan 8.290 nan 0.000 0.517 187 I N 1.463 121.984 120.570 -0.082 0.000 2.588 187 I HA 0.295 4.410 4.170 -0.093 0.000 0.283 187 I C 0.931 176.952 176.117 -0.160 0.000 1.119 187 I CA -0.453 60.755 61.300 -0.153 0.000 1.419 187 I CB 1.316 39.235 38.000 -0.135 0.000 1.394 187 I HN -0.100 nan 8.210 nan 0.000 0.562 188 V N 7.321 127.058 119.914 -0.295 0.000 2.461 188 V HA 0.236 4.300 4.120 -0.093 0.000 0.275 188 V C 0.281 176.306 176.094 -0.114 0.000 1.047 188 V CA -0.435 61.697 62.300 -0.280 0.000 0.955 188 V CB 1.149 32.678 31.823 -0.490 0.000 0.988 188 V HN 0.354 nan 8.190 nan 0.000 0.471 189 I N 5.683 126.184 120.570 -0.114 0.000 2.330 189 I HA 0.446 4.560 4.170 -0.093 0.000 0.289 189 I C -0.349 175.704 176.117 -0.105 0.000 1.001 189 I CA -0.288 61.027 61.300 0.026 0.000 1.193 189 I CB 0.853 38.918 38.000 0.109 0.000 1.345 189 I HN 0.381 nan 8.210 nan 0.000 0.461 190 F N 5.157 125.116 119.950 0.014 0.000 2.450 190 F HA 0.544 5.013 4.527 -0.096 0.000 0.332 190 F C 0.305 176.181 175.800 0.127 0.000 1.093 190 F CA -0.753 57.225 58.000 -0.036 0.000 1.003 190 F CB 2.042 40.833 39.000 -0.349 0.000 1.151 190 F HN 0.133 nan 8.300 nan 0.000 0.474 191 V N 4.705 124.808 119.914 0.315 0.000 2.667 191 V HA 0.630 4.695 4.120 -0.093 0.000 0.308 191 V C -1.435 174.855 176.094 0.327 0.000 1.048 191 V CA -0.439 62.041 62.300 0.300 0.000 0.928 191 V CB 1.691 33.651 31.823 0.229 0.000 1.004 191 V HN 0.801 nan 8.190 nan 0.000 0.444 192 W N 2.522 123.933 121.300 0.185 0.000 3.075 192 W HA 0.536 5.139 4.660 -0.096 0.000 0.334 192 W C -1.524 175.101 176.519 0.178 0.000 1.243 192 W CA -0.875 56.530 57.345 0.100 0.000 1.170 192 W CB 1.126 30.611 29.460 0.042 0.000 1.452 192 W HN 0.389 nan 8.180 nan 0.000 0.572 193 T N 3.491 118.239 114.554 0.324 0.000 2.762 193 T HA 0.336 4.631 4.350 -0.093 0.000 0.303 193 T C -0.631 174.134 174.700 0.108 0.000 0.977 193 T CA -0.285 61.910 62.100 0.158 0.000 0.961 193 T CB 0.347 69.162 68.868 -0.088 0.000 0.944 193 T HN 0.291 nan 8.240 nan 0.000 0.481 194 L N 4.701 125.876 121.223 -0.079 0.000 2.265 194 L HA 0.517 4.801 4.340 -0.093 0.000 0.289 194 L C 0.443 177.066 176.870 -0.412 0.000 1.033 194 L CA 0.021 54.691 54.840 -0.284 0.000 0.814 194 L CB 0.786 42.672 42.059 -0.288 0.000 1.203 194 L HN 0.383 nan 8.230 nan 0.000 0.423 195 N N 1.804 120.384 118.700 -0.201 0.000 2.171 195 N HA 0.089 4.773 4.740 -0.093 0.000 0.212 195 N C -0.733 174.891 175.510 0.190 0.000 1.184 195 N CA -0.008 53.022 53.050 -0.032 0.000 0.888 195 N CB 0.500 38.988 38.487 0.001 0.000 1.038 195 N HN 0.582 nan 8.380 nan 0.000 0.517 196 D N 1.876 122.329 120.400 0.088 0.000 2.373 196 D HA 0.192 4.776 4.640 -0.093 0.000 0.227 196 D C -1.664 174.667 176.300 0.052 0.000 1.091 196 D CA -1.977 52.042 54.000 0.032 0.000 0.840 196 D CB 2.102 42.852 40.800 -0.084 0.000 1.060 196 D HN -0.019 nan 8.370 nan 0.000 0.502 197 P HA -0.112 nan 4.420 nan 0.000 0.223 197 P C 1.000 178.257 177.300 -0.071 0.000 1.151 197 P CA 0.692 63.686 63.100 -0.177 0.000 0.787 197 P CB 0.654 32.209 31.700 -0.242 0.000 0.788 198 E N 0.557 120.726 120.200 -0.051 0.000 2.072 198 E HA -0.100 4.195 4.350 -0.093 0.000 0.190 198 E C 2.027 178.599 176.600 -0.046 0.000 0.982 198 E CA 0.945 57.316 56.400 -0.047 0.000 0.803 198 E CB -1.132 28.549 29.700 -0.032 0.000 0.755 198 E HN 0.146 nan 8.360 nan 0.000 0.453 199 I N 0.095 120.638 120.570 -0.044 0.000 2.226 199 I HA -0.257 3.857 4.170 -0.093 0.000 0.245 199 I C 2.090 178.179 176.117 -0.047 0.000 1.100 199 I CA 1.183 62.448 61.300 -0.058 0.000 1.374 199 I CB -0.392 37.531 38.000 -0.128 0.000 1.057 199 I HN 0.206 nan 8.210 nan 0.000 0.413 200 Y N 1.972 122.178 120.300 -0.155 0.000 2.128 200 Y HA -0.324 4.162 4.550 -0.107 0.000 0.284 200 Y C 2.683 178.455 175.900 -0.214 0.000 1.154 200 Y CA 1.823 59.833 58.100 -0.150 0.000 1.149 200 Y CB -0.398 37.998 38.460 -0.107 0.000 0.976 200 Y HN -0.020 nan 8.280 nan 0.000 0.505 201 R N 1.015 121.363 120.500 -0.254 0.000 2.096 201 R HA -0.121 4.163 4.340 -0.093 0.000 0.235 201 R C 2.098 178.238 176.300 -0.266 0.000 1.127 201 R CA 1.910 57.797 56.100 -0.355 0.000 0.968 201 R CB -0.408 29.767 30.300 -0.207 0.000 0.861 201 R HN 0.368 nan 8.270 nan 0.000 0.440 202 K N -0.091 120.203 120.400 -0.176 0.000 2.148 202 K HA -0.064 4.200 4.320 -0.093 0.000 0.204 202 K C 1.756 178.248 176.600 -0.180 0.000 1.050 202 K CA 1.733 57.942 56.287 -0.130 0.000 0.942 202 K CB -0.134 32.321 32.500 -0.075 0.000 0.724 202 K HN 0.461 nan 8.250 nan 0.000 0.446 203 I N -1.551 118.855 120.570 -0.273 0.000 4.018 203 I HA 0.073 4.188 4.170 -0.093 0.000 0.337 203 I C 1.725 177.587 176.117 -0.425 0.000 1.327 203 I CA -0.193 60.866 61.300 -0.402 0.000 1.100 203 I CB 0.145 37.747 38.000 -0.664 0.000 1.025 203 I HN -0.077 nan 8.210 nan 0.000 0.396 204 R N 1.634 121.865 120.500 -0.449 0.000 2.189 204 R HA 0.038 4.322 4.340 -0.093 0.000 0.223 204 R C 2.218 178.331 176.300 -0.311 0.000 1.092 204 R CA 1.209 57.009 56.100 -0.500 0.000 0.989 204 R CB -0.914 28.857 30.300 -0.882 0.000 0.876 204 R HN 0.421 nan 8.270 nan 0.000 0.457 205 R N 1.862 122.228 120.500 -0.222 0.000 2.237 205 R HA -0.035 4.249 4.340 -0.093 0.000 0.219 205 R C 1.540 177.777 176.300 -0.106 0.000 1.080 205 R CA 1.454 57.476 56.100 -0.129 0.000 0.995 205 R CB -0.731 29.521 30.300 -0.080 0.000 0.875 205 R HN 0.415 nan 8.270 nan 0.000 0.462 206 E N -0.332 119.785 120.200 -0.139 0.000 2.472 206 E HA 0.184 4.478 4.350 -0.093 0.000 0.196 206 E C 0.706 177.288 176.600 -0.030 0.000 1.033 206 E CA 0.371 56.741 56.400 -0.049 0.000 0.886 206 E CB 0.071 29.769 29.700 -0.003 0.000 0.944 206 E HN 0.844 nan 8.360 nan 0.000 0.492 207 I N -3.014 117.483 120.570 -0.121 0.000 2.892 207 I HA 0.403 4.517 4.170 -0.093 0.000 0.306 207 I C 0.047 176.070 176.117 -0.157 0.000 1.078 207 I CA -0.763 60.473 61.300 -0.106 0.000 1.032 207 I CB 2.333 40.256 38.000 -0.128 0.000 1.229 207 I HN -0.385 nan 8.210 nan 0.000 0.435 208 D N 2.610 122.870 120.400 -0.233 0.000 2.392 208 D HA 0.260 4.845 4.640 -0.093 0.000 0.206 208 D C 0.586 176.606 176.300 -0.466 0.000 1.046 208 D CA 0.483 54.292 54.000 -0.318 0.000 0.865 208 D CB 1.479 42.065 40.800 -0.358 0.000 0.969 208 D HN 0.827 nan 8.370 nan 0.000 0.509 209 G N 0.237 108.693 108.800 -0.573 0.000 2.698 209 G HA2 0.454 4.358 3.960 -0.093 0.000 0.293 209 G HA3 0.454 4.358 3.960 -0.093 0.000 0.293 209 G C -1.976 172.868 174.900 -0.092 0.000 1.437 209 G CA -0.409 44.376 45.100 -0.526 0.000 0.852 209 G HN -0.014 nan 8.290 nan 0.000 0.499 210 V N 1.128 121.099 119.914 0.094 0.000 2.760 210 V HA 0.718 4.783 4.120 -0.093 0.000 0.309 210 V C -1.014 175.125 176.094 0.076 0.000 1.077 210 V CA -0.933 61.417 62.300 0.083 0.000 0.910 210 V CB 1.640 33.438 31.823 -0.041 0.000 1.008 210 V HN 0.649 nan 8.190 nan 0.000 0.424 211 I N 5.760 126.374 120.570 0.073 0.000 2.330 211 I HA 0.547 4.661 4.170 -0.093 0.000 0.289 211 I C -0.021 176.033 176.117 -0.106 0.000 1.001 211 I CA -0.008 61.316 61.300 0.040 0.000 1.193 211 I CB 1.766 39.843 38.000 0.129 0.000 1.345 211 I HN 0.689 nan 8.210 nan 0.000 0.461 212 T N 2.958 117.406 114.554 -0.177 0.000 2.900 212 T HA 0.245 4.539 4.350 -0.093 0.000 0.303 212 T C 0.283 174.922 174.700 -0.101 0.000 1.142 212 T CA -0.589 61.310 62.100 -0.335 0.000 1.007 212 T CB 1.526 69.857 68.868 -0.895 0.000 1.156 212 T HN 0.529 nan 8.240 nan 0.000 0.490 213 D N 1.444 121.824 120.400 -0.033 0.000 2.277 213 D HA 0.025 4.610 4.640 -0.093 0.000 0.208 213 D C 0.335 176.704 176.300 0.116 0.000 0.962 213 D CA 0.680 54.743 54.000 0.106 0.000 0.865 213 D CB 0.435 41.321 40.800 0.143 0.000 0.939 213 D HN 0.536 nan 8.370 nan 0.000 0.510 214 E N 1.467 121.668 120.200 0.003 0.000 2.127 214 E HA 0.112 4.406 4.350 -0.093 0.000 0.262 214 E C 1.286 177.865 176.600 -0.034 0.000 1.144 214 E CA -0.215 56.250 56.400 0.109 0.000 1.144 214 E CB 1.223 31.040 29.700 0.195 0.000 1.297 214 E HN -0.028 nan 8.360 nan 0.000 0.469 215 V N 1.043 120.705 119.914 -0.419 0.000 2.261 215 V HA -0.286 3.778 4.120 -0.093 0.000 0.246 215 V C 2.366 178.293 176.094 -0.279 0.000 1.047 215 V CA 1.999 64.001 62.300 -0.497 0.000 1.015 215 V CB -0.242 31.073 31.823 -0.847 0.000 0.642 215 V HN 0.521 nan 8.190 nan 0.000 0.446 216 E N -0.283 119.746 120.200 -0.285 0.000 2.077 216 E HA -0.264 4.031 4.350 -0.093 0.000 0.193 216 E C 2.165 178.788 176.600 0.039 0.000 0.989 216 E CA 1.445 57.837 56.400 -0.013 0.000 0.800 216 E CB -0.147 29.643 29.700 0.150 0.000 0.746 216 E HN 0.420 nan 8.360 nan 0.000 0.452 217 L N 0.118 121.389 121.223 0.080 0.000 1.990 217 L HA -0.189 4.095 4.340 -0.093 0.000 0.213 217 L C 1.952 178.797 176.870 -0.042 0.000 1.072 217 L CA 1.868 56.734 54.840 0.043 0.000 0.755 217 L CB -0.692 41.429 42.059 0.103 0.000 0.889 217 L HN 0.143 nan 8.230 nan 0.000 0.432 218 F N -1.445 118.413 119.950 -0.153 0.000 2.293 218 F HA -0.060 4.470 4.527 0.006 0.000 0.297 218 F C 2.346 178.071 175.800 -0.125 0.000 1.089 218 F CA 1.139 59.002 58.000 -0.228 0.000 1.377 218 F CB -0.764 38.009 39.000 -0.379 0.000 1.051 218 F HN -0.121 nan 8.300 nan 0.000 0.511 219 V N 0.138 120.090 119.914 0.063 0.000 2.332 219 V HA -0.304 3.760 4.120 -0.093 0.000 0.248 219 V C 2.140 178.260 176.094 0.042 0.000 1.055 219 V CA 1.833 64.161 62.300 0.048 0.000 1.038 219 V CB -0.551 31.291 31.823 0.032 0.000 0.651 219 V HN 0.269 nan 8.190 nan 0.000 0.450 220 K N -0.418 119.994 120.400 0.020 0.000 2.432 220 K HA 0.086 4.350 4.320 -0.093 0.000 0.196 220 K C 1.768 178.371 176.600 0.005 0.000 1.038 220 K CA 0.633 56.931 56.287 0.018 0.000 0.986 220 K CB -0.062 32.446 32.500 0.014 0.000 0.782 220 K HN 0.402 nan 8.250 nan 0.000 0.485 221 L N 0.687 121.894 121.223 -0.027 0.000 2.554 221 L HA 0.002 4.286 4.340 -0.093 0.000 0.226 221 L C 1.438 178.332 176.870 0.040 0.000 1.137 221 L CA -0.111 54.715 54.840 -0.024 0.000 0.863 221 L CB -0.258 41.743 42.059 -0.096 0.000 0.985 221 L HN 0.154 nan 8.230 nan 0.000 0.451 222 R N 0.000 120.540 120.500 0.067 0.000 2.786 222 R HA 0.000 4.284 4.340 -0.093 0.000 0.208 222 R CA 0.000 56.152 56.100 0.087 0.000 0.921 222 R CB 0.000 30.372 30.300 0.120 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535