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 3n9t_1_A DATA FIRST_RESID 5 DATA SEQUENCE YKAVEALISD QAVDSFETSP NPRFKQIMQS LVRHLHDFVS EVELTEQEWF DATA SEQUENCE EGIRFLTATG QKCDGKVRQE FILLSDTLGV SMLVDAINHR QSTNATETTV DATA SEQUENCE FGPFFIEGMP DRGYGENMAL TDGVPALVYG RVLDVQGRPV VGAVLDVWQT DATA SEQUENCE ADNGMYSGQD PDQPFGNLRG RYRSDNDGCF AIQTTVPVCY PIPTDGPVGE DATA SEQUENCE MLDAANRHAW RPAHLHFMIQ APGYRKLVTH LFNSDDPYLD SDAVFGVKGS DATA SEQUENCE LQVKYEDRPA HDEDAGGLDM PYPYKSAYYE FVMEAE 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.893 175.900 -0.011 0.000 1.272 5 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 5 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 6 K N 2.315 122.417 120.400 -0.497 0.000 2.418 6 K HA 0.338 4.650 4.320 -0.013 0.000 0.195 6 K C 1.826 178.390 176.600 -0.060 0.000 1.035 6 K CA 0.943 57.108 56.287 -0.204 0.000 1.003 6 K CB 0.118 32.465 32.500 -0.255 0.000 0.793 6 K HN 0.494 nan 8.250 nan 0.000 0.494 7 A N 0.822 123.599 122.820 -0.071 0.000 1.930 7 A HA -0.091 4.221 4.320 -0.013 0.000 0.217 7 A C 2.246 179.835 177.584 0.008 0.000 1.175 7 A CA 1.363 53.382 52.037 -0.029 0.000 0.627 7 A CB -0.679 18.300 19.000 -0.034 0.000 0.815 7 A HN 0.067 nan 8.150 nan 0.000 0.443 8 V N 0.071 120.005 119.914 0.033 0.000 2.270 8 V HA -0.266 3.846 4.120 -0.013 0.000 0.245 8 V C 2.409 178.533 176.094 0.051 0.000 1.043 8 V CA 2.347 64.674 62.300 0.046 0.000 1.014 8 V CB -0.872 30.992 31.823 0.068 0.000 0.645 8 V HN 0.649 nan 8.190 nan 0.000 0.447 9 E N 0.376 120.621 120.200 0.074 0.000 2.072 9 E HA -0.155 4.187 4.350 -0.013 0.000 0.191 9 E C 2.278 178.919 176.600 0.068 0.000 0.985 9 E CA 1.254 57.697 56.400 0.073 0.000 0.801 9 E CB -0.375 29.381 29.700 0.094 0.000 0.750 9 E HN 0.586 nan 8.360 nan 0.000 0.452 10 A N 1.012 123.861 122.820 0.047 0.000 1.972 10 A HA -0.145 4.167 4.320 -0.013 0.000 0.219 10 A C 2.127 179.727 177.584 0.027 0.000 1.169 10 A CA 0.916 52.972 52.037 0.032 0.000 0.635 10 A CB -0.357 18.648 19.000 0.008 0.000 0.810 10 A HN 0.227 nan 8.150 nan 0.000 0.446 11 L N -0.344 120.895 121.223 0.026 0.000 2.156 11 L HA 0.036 4.368 4.340 -0.013 0.000 0.208 11 L C 2.088 178.974 176.870 0.027 0.000 1.095 11 L CA 1.391 56.242 54.840 0.018 0.000 0.770 11 L CB -0.366 41.701 42.059 0.013 0.000 0.914 11 L HN 0.406 nan 8.230 nan 0.000 0.439 12 I N -1.112 119.487 120.570 0.048 0.000 2.202 12 I HA -0.268 3.894 4.170 -0.013 0.000 0.242 12 I C 2.313 178.483 176.117 0.088 0.000 1.091 12 I CA 1.363 62.706 61.300 0.073 0.000 1.368 12 I CB -0.418 37.636 38.000 0.089 0.000 1.058 12 I HN 0.182 nan 8.210 nan 0.000 0.410 13 S N 0.367 116.128 115.700 0.101 0.000 2.382 13 S HA -0.180 4.282 4.470 -0.013 0.000 0.228 13 S C 1.589 176.117 174.600 -0.119 0.000 1.027 13 S CA 1.294 59.462 58.200 -0.053 0.000 0.991 13 S CB -0.343 62.891 63.200 0.058 0.000 0.823 13 S HN 0.418 nan 8.310 nan 0.000 0.469 14 D N 1.575 121.951 120.400 -0.040 0.000 2.104 14 D HA -0.115 4.517 4.640 -0.013 0.000 0.194 14 D C 2.177 178.461 176.300 -0.027 0.000 0.994 14 D CA 1.117 55.097 54.000 -0.034 0.000 0.830 14 D CB -0.414 40.376 40.800 -0.015 0.000 0.959 14 D HN 0.450 nan 8.370 nan 0.000 0.452 15 Q N 0.102 119.893 119.800 -0.014 0.000 2.096 15 Q HA -0.109 4.223 4.340 -0.013 0.000 0.204 15 Q C 2.186 178.179 176.000 -0.011 0.000 0.982 15 Q CA 1.470 57.268 55.803 -0.009 0.000 0.850 15 Q CB -0.108 28.631 28.738 0.001 0.000 0.901 15 Q HN 0.236 nan 8.270 nan 0.000 0.422 16 A N 0.129 122.936 122.820 -0.021 0.000 1.877 16 A HA -0.143 4.169 4.320 -0.013 0.000 0.216 16 A C 2.311 179.935 177.584 0.066 0.000 1.186 16 A CA 1.394 53.432 52.037 0.001 0.000 0.620 16 A CB -0.747 18.212 19.000 -0.069 0.000 0.822 16 A HN 0.217 nan 8.150 nan 0.000 0.443 17 V N 0.812 120.719 119.914 -0.011 0.000 2.295 17 V HA -0.250 3.862 4.120 -0.013 0.000 0.246 17 V C 2.106 178.276 176.094 0.127 0.000 1.049 17 V CA 2.346 64.682 62.300 0.060 0.000 1.024 17 V CB -0.858 30.942 31.823 -0.038 0.000 0.648 17 V HN 0.498 nan 8.190 nan 0.000 0.447 18 D N 0.394 120.825 120.400 0.052 0.000 2.218 18 D HA -0.120 4.512 4.640 -0.013 0.000 0.204 18 D C 2.380 178.700 176.300 0.034 0.000 0.976 18 D CA 1.555 55.580 54.000 0.042 0.000 0.853 18 D CB -0.325 40.482 40.800 0.011 0.000 0.939 18 D HN 0.609 nan 8.370 nan 0.000 0.481 19 S N -0.207 115.488 115.700 -0.008 0.000 2.440 19 S HA -0.188 4.274 4.470 -0.013 0.000 0.240 19 S C 1.668 176.131 174.600 -0.227 0.000 1.014 19 S CA 0.692 58.803 58.200 -0.149 0.000 0.980 19 S CB -0.697 62.344 63.200 -0.265 0.000 0.775 19 S HN 0.188 nan 8.310 nan 0.000 0.499 20 F N 1.614 121.569 119.950 0.008 0.000 2.765 20 F HA 0.351 4.870 4.527 -0.013 0.000 0.302 20 F C 2.266 178.086 175.800 0.034 0.000 1.111 20 F CA -0.115 57.901 58.000 0.028 0.000 1.359 20 F CB -0.109 38.877 39.000 -0.022 0.000 1.097 20 F HN 0.085 nan 8.300 nan 0.000 0.577 21 E N 0.183 120.468 120.200 0.143 0.000 2.187 21 E HA -0.210 4.132 4.350 -0.013 0.000 0.199 21 E C 2.212 178.862 176.600 0.083 0.000 1.004 21 E CA 1.975 58.431 56.400 0.093 0.000 0.813 21 E CB -0.730 29.001 29.700 0.051 0.000 0.736 21 E HN 0.415 nan 8.360 nan 0.000 0.468 22 T N -1.401 113.197 114.554 0.072 0.000 3.118 22 T HA 0.046 4.388 4.350 -0.013 0.000 0.260 22 T C 0.970 175.725 174.700 0.091 0.000 1.139 22 T CA 0.028 62.164 62.100 0.059 0.000 1.085 22 T CB -0.094 68.789 68.868 0.025 0.000 0.934 22 T HN -0.131 nan 8.240 nan 0.000 0.518 23 S N 3.704 119.502 115.700 0.164 0.000 2.544 23 S HA 0.156 4.618 4.470 -0.013 0.000 0.290 23 S C -1.303 173.379 174.600 0.137 0.000 1.276 23 S CA -1.007 57.321 58.200 0.213 0.000 1.075 23 S CB 0.911 64.381 63.200 0.450 0.000 0.849 23 S HN 0.274 nan 8.310 nan 0.000 0.494 24 P HA -0.085 nan 4.420 nan 0.000 0.215 24 P C 0.357 177.695 177.300 0.063 0.000 1.153 24 P CA 0.970 64.100 63.100 0.051 0.000 0.853 24 P CB 0.029 31.739 31.700 0.016 0.000 0.788 25 N N -0.101 118.650 118.700 0.086 0.000 2.406 25 N HA 0.070 4.802 4.740 -0.013 0.000 0.251 25 N C -1.786 173.813 175.510 0.149 0.000 1.069 25 N CA -2.190 50.920 53.050 0.100 0.000 0.947 25 N CB 0.799 39.340 38.487 0.089 0.000 1.111 25 N HN -0.073 nan 8.380 nan 0.000 0.497 26 P HA -0.052 nan 4.420 nan 0.000 0.225 26 P C 1.139 178.482 177.300 0.073 0.000 1.156 26 P CA 0.608 63.758 63.100 0.083 0.000 0.787 26 P CB 0.506 32.236 31.700 0.051 0.000 0.802 27 R N -0.075 120.473 120.500 0.080 0.000 2.066 27 R HA -0.100 4.232 4.340 -0.013 0.000 0.232 27 R C 2.061 178.406 176.300 0.074 0.000 1.131 27 R CA 1.351 57.488 56.100 0.061 0.000 0.955 27 R CB -1.871 28.467 30.300 0.064 0.000 0.851 27 R HN 0.070 nan 8.270 nan 0.000 0.432 28 F N 1.502 121.446 119.950 -0.009 0.000 2.102 28 F HA -0.119 4.400 4.527 -0.014 0.000 0.298 28 F C 2.133 177.914 175.800 -0.031 0.000 1.105 28 F CA 2.153 60.144 58.000 -0.015 0.000 1.239 28 F CB -0.406 38.605 39.000 0.017 0.000 0.991 28 F HN 0.080 nan 8.300 nan 0.000 0.474 29 K N 0.275 120.723 120.400 0.080 0.000 2.015 29 K HA -0.351 3.961 4.320 -0.013 0.000 0.216 29 K C 2.326 178.835 176.600 -0.151 0.000 1.052 29 K CA 2.213 58.488 56.287 -0.020 0.000 0.937 29 K CB -0.631 31.925 32.500 0.094 0.000 0.719 29 K HN 0.497 nan 8.250 nan 0.000 0.446 30 Q N 0.474 120.223 119.800 -0.085 0.000 2.062 30 Q HA -0.225 4.107 4.340 -0.013 0.000 0.209 30 Q C 2.148 178.047 176.000 -0.168 0.000 0.996 30 Q CA 2.419 58.165 55.803 -0.094 0.000 0.859 30 Q CB -0.193 28.515 28.738 -0.050 0.000 0.920 30 Q HN 0.492 nan 8.270 nan 0.000 0.415 31 I N -0.051 120.387 120.570 -0.220 0.000 2.179 31 I HA -0.297 3.865 4.170 -0.013 0.000 0.242 31 I C 2.357 178.237 176.117 -0.396 0.000 1.088 31 I CA 0.850 61.995 61.300 -0.258 0.000 1.357 31 I CB -0.203 37.652 38.000 -0.242 0.000 1.051 31 I HN 0.370 nan 8.210 nan 0.000 0.409 32 M N -0.135 119.056 119.600 -0.683 0.000 2.175 32 M HA -0.185 4.287 4.480 -0.013 0.000 0.264 32 M C 2.261 178.133 176.300 -0.714 0.000 1.063 32 M CA 1.682 56.405 55.300 -0.961 0.000 1.119 32 M CB -1.193 30.308 32.600 -1.832 0.000 1.377 32 M HN 0.305 nan 8.290 nan 0.000 0.415 33 Q N -1.029 118.489 119.800 -0.470 0.000 2.084 33 Q HA -0.137 4.195 4.340 -0.013 0.000 0.202 33 Q C 2.334 178.251 176.000 -0.138 0.000 0.978 33 Q CA 1.792 57.458 55.803 -0.229 0.000 0.844 33 Q CB -0.270 28.405 28.738 -0.104 0.000 0.898 33 Q HN 0.451 nan 8.270 nan 0.000 0.426 34 S N 0.687 116.322 115.700 -0.108 0.000 2.368 34 S HA -0.140 4.322 4.470 -0.013 0.000 0.225 34 S C 1.835 176.497 174.600 0.103 0.000 1.030 34 S CA 0.892 59.110 58.200 0.030 0.000 0.999 34 S CB -0.160 63.047 63.200 0.013 0.000 0.844 34 S HN 0.305 nan 8.310 nan 0.000 0.459 35 L N 1.696 122.882 121.223 -0.062 0.000 2.056 35 L HA 0.056 4.388 4.340 -0.013 0.000 0.207 35 L C 2.274 179.162 176.870 0.030 0.000 1.078 35 L CA 1.664 56.483 54.840 -0.035 0.000 0.749 35 L CB -1.000 40.970 42.059 -0.149 0.000 0.901 35 L HN 0.213 nan 8.230 nan 0.000 0.433 36 V N 0.019 119.901 119.914 -0.053 0.000 2.343 36 V HA -0.265 3.847 4.120 -0.013 0.000 0.247 36 V C 2.833 178.941 176.094 0.022 0.000 1.051 36 V CA 1.896 64.201 62.300 0.008 0.000 1.036 36 V CB -0.741 31.046 31.823 -0.060 0.000 0.654 36 V HN 0.496 nan 8.190 nan 0.000 0.451 37 R N -0.247 120.233 120.500 -0.033 0.000 2.081 37 R HA -0.156 4.176 4.340 -0.013 0.000 0.235 37 R C 2.279 178.564 176.300 -0.025 0.000 1.131 37 R CA 1.838 57.898 56.100 -0.067 0.000 0.960 37 R CB -0.821 29.404 30.300 -0.125 0.000 0.856 37 R HN 0.638 nan 8.270 nan 0.000 0.436 38 H N -0.560 118.540 119.070 0.049 0.000 2.357 38 H HA -0.093 4.455 4.556 -0.013 0.000 0.301 38 H C 1.807 177.231 175.328 0.159 0.000 1.082 38 H CA 1.560 57.654 56.048 0.077 0.000 1.342 38 H CB -0.105 29.673 29.762 0.027 0.000 1.389 38 H HN 0.142 nan 8.280 nan 0.000 0.511 39 L N 0.840 122.236 121.223 0.288 0.000 2.017 39 L HA -0.162 4.171 4.340 -0.013 0.000 0.208 39 L C 2.277 179.357 176.870 0.351 0.000 1.073 39 L CA 1.760 56.797 54.840 0.328 0.000 0.745 39 L CB -0.900 41.335 42.059 0.294 0.000 0.894 39 L HN 0.296 nan 8.230 nan 0.000 0.432 40 H N -1.149 118.002 119.070 0.134 0.000 2.389 40 H HA -0.110 4.438 4.556 -0.013 0.000 0.299 40 H C 1.599 176.960 175.328 0.054 0.000 1.081 40 H CA 1.204 57.299 56.048 0.079 0.000 1.345 40 H CB 0.265 30.055 29.762 0.046 0.000 1.393 40 H HN 0.397 nan 8.280 nan 0.000 0.520 41 D N 0.631 121.139 120.400 0.180 0.000 2.117 41 D HA -0.140 4.492 4.640 -0.013 0.000 0.197 41 D C 1.982 178.359 176.300 0.129 0.000 0.987 41 D CA 0.561 54.623 54.000 0.103 0.000 0.829 41 D CB -0.546 40.278 40.800 0.041 0.000 0.961 41 D HN 0.249 nan 8.370 nan 0.000 0.460 42 F N 1.680 121.666 119.950 0.059 0.000 2.069 42 F HA -0.239 4.280 4.527 -0.013 0.000 0.298 42 F C 2.123 177.943 175.800 0.035 0.000 1.113 42 F CA 1.186 59.216 58.000 0.050 0.000 1.214 42 F CB -0.665 38.371 39.000 0.061 0.000 0.978 42 F HN -0.190 nan 8.300 nan 0.000 0.474 43 V N -0.054 119.577 119.914 -0.471 0.000 2.332 43 V HA -0.309 3.803 4.120 -0.013 0.000 0.248 43 V C 2.602 178.505 176.094 -0.319 0.000 1.055 43 V CA 2.180 64.147 62.300 -0.554 0.000 1.038 43 V CB -1.079 30.582 31.823 -0.271 0.000 0.651 43 V HN 0.450 nan 8.190 nan 0.000 0.450 44 S N -0.903 114.700 115.700 -0.162 0.000 2.355 44 S HA -0.239 4.223 4.470 -0.013 0.000 0.222 44 S C 1.998 176.552 174.600 -0.077 0.000 1.031 44 S CA 1.730 59.881 58.200 -0.082 0.000 0.993 44 S CB -0.257 62.935 63.200 -0.013 0.000 0.859 44 S HN 0.750 nan 8.310 nan 0.000 0.453 45 E N 0.758 120.916 120.200 -0.069 0.000 2.049 45 E HA -0.175 4.167 4.350 -0.013 0.000 0.198 45 E C 1.951 178.514 176.600 -0.061 0.000 1.007 45 E CA 1.889 58.269 56.400 -0.034 0.000 0.809 45 E CB -0.069 29.645 29.700 0.022 0.000 0.749 45 E HN 0.472 nan 8.360 nan 0.000 0.450 46 V N -2.125 117.703 119.914 -0.144 0.000 3.406 46 V HA 0.083 4.195 4.120 -0.013 0.000 0.263 46 V C 0.155 176.177 176.094 -0.121 0.000 1.172 46 V CA 0.827 63.052 62.300 -0.125 0.000 1.140 46 V CB -0.412 31.317 31.823 -0.157 0.000 0.784 46 V HN 0.317 nan 8.190 nan 0.000 0.467 47 E N 0.144 120.258 120.200 -0.143 0.000 2.246 47 E HA -0.222 4.120 4.350 -0.013 0.000 0.211 47 E C -0.093 176.440 176.600 -0.111 0.000 1.278 47 E CA 0.408 56.741 56.400 -0.112 0.000 0.694 47 E CB -1.412 28.246 29.700 -0.071 0.000 1.166 47 E HN 0.581 nan 8.360 nan 0.000 0.370 48 L N 1.551 122.678 121.223 -0.161 0.000 2.578 48 L HA -0.026 4.306 4.340 -0.013 0.000 0.279 48 L C 1.275 178.124 176.870 -0.035 0.000 1.227 48 L CA 1.505 56.282 54.840 -0.104 0.000 0.900 48 L CB 0.590 42.569 42.059 -0.134 0.000 1.144 48 L HN 0.305 nan 8.230 nan 0.000 0.496 49 T N 0.304 114.869 114.554 0.019 0.000 2.816 49 T HA 0.220 4.562 4.350 -0.013 0.000 0.282 49 T C 0.964 175.733 174.700 0.115 0.000 0.993 49 T CA -0.268 61.859 62.100 0.045 0.000 0.994 49 T CB 0.628 69.531 68.868 0.058 0.000 1.025 49 T HN 0.716 nan 8.240 nan 0.000 0.529 50 E N -0.181 120.090 120.200 0.119 0.000 2.110 50 E HA -0.186 4.156 4.350 -0.013 0.000 0.193 50 E C 2.243 179.136 176.600 0.488 0.000 0.988 50 E CA 1.058 57.589 56.400 0.218 0.000 0.804 50 E CB -0.059 29.754 29.700 0.188 0.000 0.745 50 E HN 0.797 nan 8.360 nan 0.000 0.458 51 Q N 0.927 120.944 119.800 0.362 0.000 2.079 51 Q HA -0.204 4.128 4.340 -0.013 0.000 0.200 51 Q C 1.715 177.906 176.000 0.318 0.000 0.974 51 Q CA 1.264 57.283 55.803 0.360 0.000 0.840 51 Q CB 0.145 28.986 28.738 0.172 0.000 0.898 51 Q HN 0.287 nan 8.270 nan 0.000 0.430 52 E N -0.324 120.015 120.200 0.231 0.000 2.077 52 E HA -0.219 4.123 4.350 -0.013 0.000 0.193 52 E C 1.464 178.192 176.600 0.213 0.000 0.989 52 E CA 1.233 57.741 56.400 0.181 0.000 0.800 52 E CB -0.300 29.476 29.700 0.127 0.000 0.746 52 E HN 0.502 nan 8.360 nan 0.000 0.452 53 W N 0.730 122.065 121.300 0.059 0.000 2.335 53 W HA -0.217 4.435 4.660 -0.013 0.000 0.311 53 W C 1.634 178.159 176.519 0.010 0.000 1.213 53 W CA 1.430 58.771 57.345 -0.006 0.000 1.274 53 W CB -0.416 28.978 29.460 -0.109 0.000 1.148 53 W HN -0.041 nan 8.180 nan 0.000 0.498 54 F N 1.105 121.151 119.950 0.160 0.000 2.134 54 F HA -0.200 4.319 4.527 -0.014 0.000 0.299 54 F C 2.499 178.228 175.800 -0.118 0.000 1.097 54 F CA 2.180 60.142 58.000 -0.064 0.000 1.264 54 F CB -1.128 37.954 39.000 0.136 0.000 1.001 54 F HN -0.072 nan 8.300 nan 0.000 0.479 55 E N 0.334 120.637 120.200 0.172 0.000 2.058 55 E HA -0.138 4.204 4.350 -0.013 0.000 0.194 55 E C 2.501 179.136 176.600 0.058 0.000 0.997 55 E CA 1.664 58.128 56.400 0.107 0.000 0.801 55 E CB -1.013 28.748 29.700 0.102 0.000 0.746 55 E HN 0.266 nan 8.360 nan 0.000 0.450 56 G N 1.086 109.876 108.800 -0.017 0.000 2.440 56 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.218 56 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.218 56 G C 1.579 176.434 174.900 -0.076 0.000 1.154 56 G CA 1.038 46.118 45.100 -0.033 0.000 0.767 56 G HN 0.281 nan 8.290 nan 0.000 0.552 57 I N 0.774 121.154 120.570 -0.318 0.000 2.179 57 I HA -0.113 4.049 4.170 -0.013 0.000 0.242 57 I C 2.884 178.945 176.117 -0.093 0.000 1.088 57 I CA 1.179 62.282 61.300 -0.329 0.000 1.357 57 I CB -0.925 36.660 38.000 -0.692 0.000 1.051 57 I HN 0.207 nan 8.210 nan 0.000 0.409 58 R N -0.266 120.219 120.500 -0.025 0.000 2.073 58 R HA -0.205 4.127 4.340 -0.013 0.000 0.234 58 R C 2.351 178.677 176.300 0.043 0.000 1.134 58 R CA 1.485 57.603 56.100 0.030 0.000 0.952 58 R CB -0.588 29.752 30.300 0.066 0.000 0.850 58 R HN 0.204 nan 8.270 nan 0.000 0.433 59 F N 1.575 121.498 119.950 -0.045 0.000 2.095 59 F HA -0.198 4.321 4.527 -0.014 0.000 0.298 59 F C 1.998 177.762 175.800 -0.060 0.000 1.104 59 F CA 1.514 59.483 58.000 -0.050 0.000 1.232 59 F CB -0.201 38.775 39.000 -0.041 0.000 0.987 59 F HN -0.089 nan 8.300 nan 0.000 0.475 60 L N -0.712 120.628 121.223 0.195 0.000 2.083 60 L HA -0.253 4.079 4.340 -0.013 0.000 0.209 60 L C 2.324 179.246 176.870 0.086 0.000 1.083 60 L CA 1.787 56.741 54.840 0.190 0.000 0.752 60 L CB -1.104 41.104 42.059 0.249 0.000 0.899 60 L HN 0.178 nan 8.230 nan 0.000 0.433 61 T N -0.200 114.368 114.554 0.024 0.000 2.701 61 T HA -0.156 4.186 4.350 -0.013 0.000 0.263 61 T C 2.024 176.687 174.700 -0.062 0.000 1.040 61 T CA 1.338 63.445 62.100 0.012 0.000 1.147 61 T CB -0.279 68.590 68.868 0.001 0.000 0.865 61 T HN 0.440 nan 8.240 nan 0.000 0.426 62 A N 1.277 124.008 122.820 -0.148 0.000 1.940 62 A HA -0.151 4.161 4.320 -0.013 0.000 0.219 62 A C 2.537 179.926 177.584 -0.326 0.000 1.176 62 A CA 2.167 54.071 52.037 -0.221 0.000 0.631 62 A CB -1.285 17.557 19.000 -0.263 0.000 0.814 62 A HN 0.489 nan 8.150 nan 0.000 0.446 63 T N -0.350 113.904 114.554 -0.501 0.000 2.708 63 T HA -0.031 4.311 4.350 -0.013 0.000 0.266 63 T C 2.005 176.419 174.700 -0.476 0.000 1.037 63 T CA 1.470 63.158 62.100 -0.687 0.000 1.146 63 T CB -0.683 67.501 68.868 -1.139 0.000 0.865 63 T HN 0.589 nan 8.240 nan 0.000 0.435 64 G N 1.077 109.797 108.800 -0.134 0.000 2.440 64 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.218 64 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.218 64 G C 1.584 176.513 174.900 0.049 0.000 1.154 64 G CA 0.459 45.693 45.100 0.224 0.000 0.767 64 G HN 0.370 nan 8.290 nan 0.000 0.552 65 Q N -0.128 119.659 119.800 -0.021 0.000 2.291 65 Q HA -0.029 4.303 4.340 -0.013 0.000 0.205 65 Q C 2.327 178.296 176.000 -0.052 0.000 0.970 65 Q CA 1.013 56.799 55.803 -0.030 0.000 0.876 65 Q CB -0.063 28.650 28.738 -0.041 0.000 0.935 65 Q HN 0.395 nan 8.270 nan 0.000 0.455 66 K N 0.103 120.444 120.400 -0.098 0.000 2.432 66 K HA -0.006 4.306 4.320 -0.013 0.000 0.196 66 K C -0.012 176.549 176.600 -0.065 0.000 1.038 66 K CA 0.089 56.317 56.287 -0.099 0.000 0.986 66 K CB 0.100 32.506 32.500 -0.157 0.000 0.782 66 K HN 0.067 nan 8.250 nan 0.000 0.485 67 C N 2.996 122.274 119.300 -0.038 0.000 2.566 67 C HA 0.212 4.664 4.460 -0.013 0.000 0.393 67 C C -0.033 174.957 174.990 -0.000 0.000 1.309 67 C CA -1.340 57.676 59.018 -0.003 0.000 1.801 67 C CB -0.540 27.232 27.740 0.054 0.000 2.493 67 C HN 0.548 nan 8.230 nan 0.000 0.575 68 D N 1.820 122.217 120.400 -0.005 0.000 2.487 68 D HA 0.374 5.006 4.640 -0.013 0.000 0.262 68 D C 1.174 177.472 176.300 -0.002 0.000 1.130 68 D CA -0.586 53.411 54.000 -0.005 0.000 1.038 68 D CB 0.394 41.189 40.800 -0.009 0.000 1.142 68 D HN 0.457 nan 8.370 nan 0.000 0.575 69 G N -1.004 107.794 108.800 -0.004 0.000 2.535 69 G HA2 -0.159 3.793 3.960 -0.013 0.000 0.218 69 G HA3 -0.159 3.793 3.960 -0.013 0.000 0.218 69 G C 0.964 175.858 174.900 -0.009 0.000 1.122 69 G CA 0.641 45.738 45.100 -0.005 0.000 0.769 69 G HN 0.280 nan 8.290 nan 0.000 0.549 70 K N -0.780 119.614 120.400 -0.010 0.000 2.550 70 K HA 0.186 4.498 4.320 -0.013 0.000 0.225 70 K C 1.932 178.523 176.600 -0.014 0.000 1.361 70 K CA 1.105 57.385 56.287 -0.012 0.000 0.801 70 K CB -0.427 32.068 32.500 -0.008 0.000 1.698 70 K HN 0.292 nan 8.250 nan 0.000 0.411 71 V N -0.874 119.036 119.914 -0.007 0.000 3.432 71 V HA 0.443 4.555 4.120 -0.013 0.000 0.298 71 V C 0.050 176.143 176.094 -0.000 0.000 1.464 71 V CA -0.367 61.935 62.300 0.003 0.000 1.046 71 V CB 0.271 32.107 31.823 0.022 0.000 0.887 71 V HN 0.097 nan 8.190 nan 0.000 0.441 72 R N 1.301 121.795 120.500 -0.010 0.000 2.502 72 R HA 0.580 4.912 4.340 -0.013 0.000 0.298 72 R C -1.051 175.238 176.300 -0.019 0.000 1.018 72 R CA -0.205 55.886 56.100 -0.014 0.000 0.899 72 R CB 1.404 31.696 30.300 -0.012 0.000 1.181 72 R HN 0.227 nan 8.270 nan 0.000 0.444 73 Q N 3.046 122.832 119.800 -0.023 0.000 2.454 73 Q HA 0.154 4.486 4.340 -0.013 0.000 0.255 73 Q C -0.302 175.692 176.000 -0.010 0.000 1.034 73 Q CA -0.240 55.562 55.803 -0.001 0.000 0.736 73 Q CB 1.844 30.584 28.738 0.003 0.000 1.210 73 Q HN 0.736 nan 8.270 nan 0.000 0.500 74 E N 2.311 122.481 120.200 -0.050 0.000 2.152 74 E HA -0.040 4.302 4.350 -0.013 0.000 0.192 74 E C 0.713 177.217 176.600 -0.160 0.000 0.983 74 E CA 1.060 57.380 56.400 -0.133 0.000 0.818 74 E CB 0.084 29.641 29.700 -0.238 0.000 0.758 74 E HN 0.573 nan 8.360 nan 0.000 0.467 75 F N 0.138 120.080 119.950 -0.013 0.000 2.134 75 F HA -0.108 4.411 4.527 -0.013 0.000 0.299 75 F C 2.005 177.815 175.800 0.018 0.000 1.097 75 F CA 1.005 59.010 58.000 0.007 0.000 1.264 75 F CB -0.065 38.938 39.000 0.005 0.000 1.001 75 F HN 0.070 nan 8.300 nan 0.000 0.479 76 I N -0.709 119.962 120.570 0.167 0.000 2.179 76 I HA -0.296 3.866 4.170 -0.013 0.000 0.242 76 I C 2.343 178.506 176.117 0.078 0.000 1.088 76 I CA 0.897 62.260 61.300 0.105 0.000 1.357 76 I CB -0.471 37.562 38.000 0.055 0.000 1.051 76 I HN 0.132 nan 8.210 nan 0.000 0.409 77 L N 0.573 121.821 121.223 0.041 0.000 2.079 77 L HA -0.215 4.117 4.340 -0.013 0.000 0.210 77 L C 2.251 179.151 176.870 0.050 0.000 1.081 77 L CA 1.669 56.528 54.840 0.032 0.000 0.752 77 L CB -0.606 41.453 42.059 0.001 0.000 0.896 77 L HN 0.158 nan 8.230 nan 0.000 0.433 78 L N -1.329 119.924 121.223 0.050 0.000 2.017 78 L HA -0.171 4.161 4.340 -0.013 0.000 0.208 78 L C 2.716 179.661 176.870 0.124 0.000 1.073 78 L CA 2.091 56.986 54.840 0.092 0.000 0.745 78 L CB -1.029 41.083 42.059 0.089 0.000 0.894 78 L HN 0.411 nan 8.230 nan 0.000 0.432 79 S N -0.795 114.991 115.700 0.144 0.000 2.374 79 S HA -0.227 4.235 4.470 -0.013 0.000 0.227 79 S C 1.718 176.392 174.600 0.123 0.000 1.037 79 S CA 1.758 60.034 58.200 0.127 0.000 1.024 79 S CB -0.459 62.814 63.200 0.121 0.000 0.861 79 S HN 0.608 nan 8.310 nan 0.000 0.456 80 D N 0.672 121.142 120.400 0.116 0.000 2.084 80 D HA -0.061 4.571 4.640 -0.013 0.000 0.196 80 D C 2.307 178.701 176.300 0.156 0.000 0.985 80 D CA 1.955 56.030 54.000 0.125 0.000 0.826 80 D CB -1.062 39.793 40.800 0.092 0.000 0.978 80 D HN 0.700 nan 8.370 nan 0.000 0.456 81 T N -1.220 113.404 114.554 0.116 0.000 3.072 81 T HA 0.010 4.352 4.350 -0.013 0.000 0.266 81 T C 1.857 176.727 174.700 0.284 0.000 1.127 81 T CA 0.413 62.579 62.100 0.110 0.000 1.107 81 T CB -0.231 68.660 68.868 0.040 0.000 0.910 81 T HN 0.105 nan 8.240 nan 0.000 0.513 82 L N 0.308 121.670 121.223 0.231 0.000 2.640 82 L HA 0.432 4.764 4.340 -0.013 0.000 0.230 82 L C 1.963 178.901 176.870 0.113 0.000 1.123 82 L CA 0.252 55.192 54.840 0.167 0.000 0.900 82 L CB -0.230 41.868 42.059 0.065 0.000 1.146 82 L HN 0.540 nan 8.230 nan 0.000 0.484 83 G N -0.156 108.793 108.800 0.248 0.000 2.159 83 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.256 83 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.256 83 G C 0.772 175.697 174.900 0.041 0.000 0.977 83 G CA 0.498 45.667 45.100 0.114 0.000 0.652 83 G HN 0.136 nan 8.290 nan 0.000 0.531 84 V N 0.787 120.734 119.914 0.055 0.000 2.453 84 V HA -0.146 3.966 4.120 -0.013 0.000 0.247 84 V C 2.797 178.924 176.094 0.055 0.000 1.048 84 V CA 2.814 65.132 62.300 0.030 0.000 1.049 84 V CB -0.324 31.516 31.823 0.028 0.000 0.672 84 V HN 0.493 nan 8.190 nan 0.000 0.457 85 S N -0.378 115.376 115.700 0.089 0.000 2.368 85 S HA -0.146 4.316 4.470 -0.013 0.000 0.224 85 S C 1.997 176.655 174.600 0.098 0.000 1.029 85 S CA 1.391 59.649 58.200 0.097 0.000 0.988 85 S CB -0.304 62.964 63.200 0.114 0.000 0.838 85 S HN 0.357 nan 8.310 nan 0.000 0.462 86 M N 0.777 120.439 119.600 0.104 0.000 2.175 86 M HA 0.037 4.509 4.480 -0.013 0.000 0.264 86 M C 2.195 178.531 176.300 0.060 0.000 1.063 86 M CA 0.945 56.297 55.300 0.088 0.000 1.119 86 M CB -1.304 31.358 32.600 0.104 0.000 1.377 86 M HN 0.311 nan 8.290 nan 0.000 0.415 87 L N 0.175 121.418 121.223 0.035 0.000 2.017 87 L HA -0.125 4.207 4.340 -0.013 0.000 0.208 87 L C 2.287 179.174 176.870 0.029 0.000 1.073 87 L CA 1.576 56.422 54.840 0.010 0.000 0.745 87 L CB -0.805 41.240 42.059 -0.023 0.000 0.894 87 L HN 0.017 nan 8.230 nan 0.000 0.432 88 V N 0.030 119.968 119.914 0.040 0.000 2.343 88 V HA -0.316 3.796 4.120 -0.013 0.000 0.247 88 V C 2.348 178.496 176.094 0.090 0.000 1.051 88 V CA 2.016 64.344 62.300 0.047 0.000 1.036 88 V CB -0.787 31.064 31.823 0.047 0.000 0.654 88 V HN 0.631 nan 8.190 nan 0.000 0.451 89 D N 0.170 120.647 120.400 0.129 0.000 2.117 89 D HA -0.147 4.485 4.640 -0.013 0.000 0.197 89 D C 2.087 178.542 176.300 0.258 0.000 0.987 89 D CA 1.523 55.660 54.000 0.228 0.000 0.829 89 D CB -0.141 40.751 40.800 0.153 0.000 0.961 89 D HN 0.374 nan 8.370 nan 0.000 0.460 90 A N 0.180 123.081 122.820 0.135 0.000 1.898 90 A HA -0.083 4.229 4.320 -0.013 0.000 0.216 90 A C 2.428 180.066 177.584 0.089 0.000 1.181 90 A CA 1.179 53.282 52.037 0.109 0.000 0.620 90 A CB -0.821 18.212 19.000 0.055 0.000 0.819 90 A HN 0.393 nan 8.150 nan 0.000 0.442 91 I N 0.246 120.847 120.570 0.052 0.000 2.264 91 I HA -0.240 3.922 4.170 -0.013 0.000 0.248 91 I C 1.346 177.455 176.117 -0.014 0.000 1.111 91 I CA 1.132 62.441 61.300 0.014 0.000 1.382 91 I CB -0.344 37.655 38.000 -0.002 0.000 1.060 91 I HN 0.337 nan 8.210 nan 0.000 0.418 92 N N -0.296 118.381 118.700 -0.038 0.000 2.398 92 N HA 0.006 4.738 4.740 -0.013 0.000 0.188 92 N C 0.127 175.382 175.510 -0.426 0.000 1.122 92 N CA 0.581 53.511 53.050 -0.201 0.000 0.866 92 N CB 0.226 38.577 38.487 -0.227 0.000 0.970 92 N HN 0.467 nan 8.380 nan 0.000 0.462 93 H N 0.126 119.211 119.070 0.024 0.000 2.716 93 H HA 0.254 4.803 4.556 -0.013 0.000 0.230 93 H C -0.211 175.131 175.328 0.024 0.000 1.401 93 H CA -0.330 55.734 56.048 0.027 0.000 1.168 93 H CB 0.634 30.414 29.762 0.030 0.000 1.935 93 H HN -0.055 nan 8.280 nan 0.000 0.538 94 R N 1.292 121.838 120.500 0.077 0.000 2.490 94 R HA 0.328 4.660 4.340 -0.013 0.000 0.280 94 R C -0.139 176.197 176.300 0.059 0.000 1.077 94 R CA 0.172 56.307 56.100 0.059 0.000 1.065 94 R CB 1.073 31.390 30.300 0.028 0.000 1.003 94 R HN 0.377 nan 8.270 nan 0.000 0.470 95 Q N 0.015 119.848 119.800 0.055 0.000 2.315 95 Q HA 0.211 4.543 4.340 -0.013 0.000 0.273 95 Q C -0.345 175.678 176.000 0.038 0.000 1.053 95 Q CA -0.531 55.303 55.803 0.052 0.000 0.817 95 Q CB 2.453 31.229 28.738 0.063 0.000 1.326 95 Q HN 0.733 nan 8.270 nan 0.000 0.423 96 S N -1.442 114.277 115.700 0.033 0.000 2.540 96 S HA 0.076 4.538 4.470 -0.013 0.000 0.222 96 S C 0.859 175.474 174.600 0.025 0.000 1.008 96 S CA 0.048 58.263 58.200 0.025 0.000 0.939 96 S CB 0.146 63.358 63.200 0.020 0.000 0.865 96 S HN 0.706 nan 8.310 nan 0.000 0.499 97 T N 1.434 116.007 114.554 0.031 0.000 2.888 97 T HA 0.350 4.692 4.350 -0.013 0.000 0.283 97 T C 0.502 175.219 174.700 0.028 0.000 1.013 97 T CA -0.520 61.599 62.100 0.031 0.000 0.938 97 T CB 0.283 69.176 68.868 0.041 0.000 1.298 97 T HN 0.201 nan 8.240 nan 0.000 0.580 98 N N -0.068 118.647 118.700 0.025 0.000 2.346 98 N HA 0.225 4.957 4.740 -0.013 0.000 0.225 98 N C 0.278 175.803 175.510 0.025 0.000 1.144 98 N CA -0.440 52.619 53.050 0.016 0.000 0.837 98 N CB -0.729 37.758 38.487 0.001 0.000 1.069 98 N HN 0.815 nan 8.380 nan 0.000 0.487 99 A N 0.519 123.366 122.820 0.045 0.000 2.445 99 A HA 0.311 4.623 4.320 -0.013 0.000 0.242 99 A C 0.435 178.061 177.584 0.071 0.000 1.075 99 A CA -0.152 51.923 52.037 0.063 0.000 0.777 99 A CB -0.119 18.927 19.000 0.077 0.000 1.013 99 A HN 0.336 nan 8.150 nan 0.000 0.493 100 T N 2.796 117.410 114.554 0.100 0.000 2.934 100 T HA 0.115 4.457 4.350 -0.013 0.000 0.306 100 T C 0.370 175.132 174.700 0.104 0.000 1.042 100 T CA 0.361 62.543 62.100 0.136 0.000 1.145 100 T CB -0.006 69.023 68.868 0.268 0.000 0.982 100 T HN 0.663 nan 8.240 nan 0.000 0.544 101 E N 1.802 122.057 120.200 0.092 0.000 2.415 101 E HA 0.183 4.525 4.350 -0.013 0.000 0.262 101 E C 0.849 177.473 176.600 0.041 0.000 1.038 101 E CA -0.214 56.224 56.400 0.064 0.000 0.921 101 E CB 0.483 30.221 29.700 0.062 0.000 0.950 101 E HN 0.729 nan 8.360 nan 0.000 0.438 102 T N -0.720 113.833 114.554 -0.001 0.000 2.912 102 T HA 0.562 4.904 4.350 -0.013 0.000 0.280 102 T C 0.188 174.861 174.700 -0.045 0.000 0.989 102 T CA -0.753 61.302 62.100 -0.075 0.000 0.995 102 T CB 1.683 70.404 68.868 -0.245 0.000 1.077 102 T HN 0.584 nan 8.240 nan 0.000 0.531 103 T N -2.293 112.228 114.554 -0.055 0.000 2.812 103 T HA 0.623 4.965 4.350 -0.013 0.000 0.294 103 T C 0.282 174.995 174.700 0.022 0.000 1.159 103 T CA -0.463 61.627 62.100 -0.017 0.000 1.008 103 T CB 0.697 69.529 68.868 -0.060 0.000 1.289 103 T HN 1.321 nan 8.240 nan 0.000 0.514 104 V N -0.227 119.749 119.914 0.102 0.000 3.178 104 V HA 0.266 4.378 4.120 -0.013 0.000 0.306 104 V C 1.287 177.562 176.094 0.301 0.000 1.107 104 V CA -0.141 62.279 62.300 0.199 0.000 1.195 104 V CB -0.639 31.320 31.823 0.227 0.000 0.993 104 V HN 0.802 nan 8.190 nan 0.000 0.493 105 F N 2.519 122.599 119.950 0.217 0.000 2.171 105 F HA 0.295 4.813 4.527 -0.014 0.000 0.300 105 F C 1.854 177.833 175.800 0.299 0.000 1.090 105 F CA 2.004 60.168 58.000 0.272 0.000 1.293 105 F CB -0.695 38.397 39.000 0.152 0.000 1.013 105 F HN 1.317 nan 8.300 nan 0.000 0.486 106 G N -0.346 108.717 108.800 0.437 0.000 2.828 106 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.463 106 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.463 106 G C -2.103 172.805 174.900 0.013 0.000 1.394 106 G CA -0.298 44.942 45.100 0.234 0.000 0.862 106 G HN 0.137 nan 8.290 nan 0.000 0.540 107 P HA 0.332 nan 4.420 nan 0.000 0.261 107 P C 0.700 177.696 177.300 -0.506 0.000 1.268 107 P CA 0.396 63.197 63.100 -0.499 0.000 0.833 107 P CB 0.103 31.355 31.700 -0.748 0.000 1.231 108 F N -1.109 118.752 119.950 -0.148 0.000 2.664 108 F HA 0.280 4.802 4.527 -0.008 0.000 0.303 108 F C 0.895 176.353 175.800 -0.569 0.000 1.092 108 F CA -1.340 56.452 58.000 -0.348 0.000 1.305 108 F CB -0.633 37.946 39.000 -0.701 0.000 1.054 108 F HN -0.192 nan 8.300 nan 0.000 0.565 109 F N 2.181 121.758 119.950 -0.622 0.000 2.529 109 F HA 0.419 4.938 4.527 -0.013 0.000 0.365 109 F C -0.110 175.302 175.800 -0.646 0.000 1.102 109 F CA -0.756 56.559 58.000 -1.141 0.000 1.271 109 F CB 0.255 38.644 39.000 -1.018 0.000 1.120 109 F HN -0.180 nan 8.300 nan 0.000 0.579 110 I N 5.850 125.407 120.570 -1.688 0.000 2.436 110 I HA 0.197 4.359 4.170 -0.013 0.000 0.289 110 I C -0.251 174.988 176.117 -1.463 0.000 1.010 110 I CA -1.006 59.591 61.300 -1.172 0.000 1.098 110 I CB 1.559 39.180 38.000 -0.631 0.000 1.266 110 I HN 0.502 nan 8.210 nan 0.000 0.434 111 E N 3.869 123.565 120.200 -0.840 0.000 2.436 111 E HA 0.073 4.415 4.350 -0.013 0.000 0.262 111 E C 0.966 177.432 176.600 -0.223 0.000 1.063 111 E CA 0.768 56.953 56.400 -0.360 0.000 0.944 111 E CB 0.473 30.104 29.700 -0.115 0.000 0.950 111 E HN 0.963 nan 8.360 nan 0.000 0.444 112 G N 2.020 110.770 108.800 -0.084 0.000 2.198 112 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.257 112 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.257 112 G C 0.272 175.187 174.900 0.025 0.000 1.042 112 G CA 0.091 45.191 45.100 0.000 0.000 0.791 112 G HN 0.209 nan 8.290 nan 0.000 0.502 113 M N -0.303 119.254 119.600 -0.070 0.000 2.227 113 M HA 0.327 4.799 4.480 -0.013 0.000 0.316 113 M C -1.770 174.532 176.300 0.004 0.000 1.144 113 M CA -2.264 52.975 55.300 -0.100 0.000 1.121 113 M CB -0.461 32.024 32.600 -0.192 0.000 1.440 113 M HN -0.063 nan 8.290 nan 0.000 0.473 114 P HA 0.041 nan 4.420 nan 0.000 0.268 114 P C -0.918 176.357 177.300 -0.042 0.000 1.204 114 P CA 0.097 63.215 63.100 0.030 0.000 0.768 114 P CB 0.262 31.986 31.700 0.039 0.000 0.842 115 D N 4.119 124.500 120.400 -0.033 0.000 2.358 115 D HA 0.074 4.706 4.640 -0.013 0.000 0.258 115 D C 0.373 176.590 176.300 -0.139 0.000 1.223 115 D CA 0.393 54.353 54.000 -0.068 0.000 0.886 115 D CB 0.785 41.575 40.800 -0.017 0.000 1.120 115 D HN 0.215 nan 8.370 nan 0.000 0.482 116 R N 1.176 121.485 120.500 -0.319 0.000 2.604 116 R HA 0.507 4.839 4.340 -0.013 0.000 0.287 116 R C 0.648 176.794 176.300 -0.257 0.000 0.970 116 R CA -0.868 54.992 56.100 -0.401 0.000 0.946 116 R CB 1.566 31.350 30.300 -0.860 0.000 1.127 116 R HN 0.300 nan 8.270 nan 0.000 0.473 117 G N 0.717 109.479 108.800 -0.064 0.000 2.634 117 G HA2 -0.029 3.923 3.960 -0.013 0.000 0.255 117 G HA3 -0.029 3.923 3.960 -0.013 0.000 0.255 117 G C -0.855 174.194 174.900 0.249 0.000 1.205 117 G CA -0.318 44.840 45.100 0.096 0.000 0.884 117 G HN 0.592 nan 8.290 nan 0.000 0.549 118 Y N 0.392 120.795 120.300 0.173 0.000 2.729 118 Y HA 0.297 4.840 4.550 -0.012 0.000 0.331 118 Y C 1.470 177.493 175.900 0.204 0.000 1.208 118 Y CA 1.383 59.621 58.100 0.230 0.000 1.521 118 Y CB 0.343 38.901 38.460 0.164 0.000 1.233 118 Y HN 1.126 nan 8.280 nan 0.000 0.539 119 G N 3.805 112.569 108.800 -0.060 0.000 2.162 119 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.260 119 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.260 119 G C 0.213 175.184 174.900 0.118 0.000 0.976 119 G CA 0.227 45.303 45.100 -0.040 0.000 0.655 119 G HN 0.752 nan 8.290 nan 0.000 0.533 120 E N 0.403 120.751 120.200 0.246 0.000 2.413 120 E HA 0.250 4.592 4.350 -0.013 0.000 0.263 120 E C 0.565 177.304 176.600 0.232 0.000 1.015 120 E CA -0.324 56.195 56.400 0.199 0.000 0.916 120 E CB 0.210 29.983 29.700 0.121 0.000 0.947 120 E HN 0.314 nan 8.360 nan 0.000 0.440 121 N N 3.702 122.484 118.700 0.137 0.000 2.470 121 N HA 0.019 4.751 4.740 -0.013 0.000 0.268 121 N C 0.345 175.936 175.510 0.134 0.000 1.136 121 N CA 0.061 53.184 53.050 0.123 0.000 0.961 121 N CB 0.611 39.142 38.487 0.073 0.000 1.067 121 N HN 0.577 nan 8.380 nan 0.000 0.468 122 M N 1.765 121.460 119.600 0.158 0.000 2.371 122 M HA 0.449 4.921 4.480 -0.013 0.000 0.246 122 M C 0.150 176.489 176.300 0.064 0.000 1.103 122 M CA -0.399 54.975 55.300 0.123 0.000 1.010 122 M CB 0.516 33.227 32.600 0.184 0.000 1.457 122 M HN 0.312 nan 8.290 nan 0.000 0.486 123 A N 2.104 124.957 122.820 0.054 0.000 2.415 123 A HA 0.552 4.864 4.320 -0.013 0.000 0.309 123 A C 0.754 178.350 177.584 0.020 0.000 1.356 123 A CA -0.568 51.483 52.037 0.025 0.000 0.998 123 A CB -0.194 18.820 19.000 0.022 0.000 1.145 123 A HN 0.645 nan 8.150 nan 0.000 0.545 124 L N 2.203 123.432 121.223 0.009 0.000 2.529 124 L HA 0.083 4.415 4.340 -0.013 0.000 0.223 124 L C 1.367 178.237 176.870 -0.000 0.000 1.113 124 L CA 0.652 55.498 54.840 0.010 0.000 0.861 124 L CB -0.588 41.479 42.059 0.013 0.000 1.012 124 L HN 0.804 nan 8.230 nan 0.000 0.461 125 T N -4.529 110.019 114.554 -0.011 0.000 2.922 125 T HA 0.333 4.676 4.350 -0.013 0.000 0.281 125 T C -0.181 174.509 174.700 -0.017 0.000 1.005 125 T CA -0.905 61.183 62.100 -0.019 0.000 0.982 125 T CB 1.540 70.388 68.868 -0.035 0.000 1.158 125 T HN -0.216 nan 8.240 nan 0.000 0.566 126 D N 0.268 120.655 120.400 -0.021 0.000 2.443 126 D HA 0.554 5.186 4.640 -0.013 0.000 0.239 126 D C 0.572 176.858 176.300 -0.024 0.000 1.136 126 D CA 0.994 54.982 54.000 -0.020 0.000 0.879 126 D CB 0.675 41.461 40.800 -0.022 0.000 1.195 126 D HN 1.030 nan 8.370 nan 0.000 0.443 127 G N -0.480 108.309 108.800 -0.018 0.000 2.320 127 G HA2 0.300 4.252 3.960 -0.013 0.000 0.296 127 G HA3 0.300 4.252 3.960 -0.013 0.000 0.296 127 G C -1.504 173.390 174.900 -0.010 0.000 1.306 127 G CA -0.767 44.321 45.100 -0.021 0.000 0.836 127 G HN 0.328 nan 8.290 nan 0.000 0.517 128 V N 2.113 122.021 119.914 -0.010 0.000 2.408 128 V HA 0.343 4.455 4.120 -0.013 0.000 0.267 128 V C -1.860 174.258 176.094 0.041 0.000 1.047 128 V CA -0.974 61.332 62.300 0.009 0.000 0.937 128 V CB 1.197 33.019 31.823 -0.002 0.000 0.999 128 V HN 0.490 nan 8.190 nan 0.000 0.472 129 P HA 0.334 nan 4.420 nan 0.000 0.268 129 P C -0.593 176.801 177.300 0.157 0.000 1.205 129 P CA 0.321 63.480 63.100 0.098 0.000 0.771 129 P CB 0.688 32.453 31.700 0.108 0.000 0.858 130 A N 2.997 125.919 122.820 0.170 0.000 2.515 130 A HA 0.657 4.969 4.320 -0.013 0.000 0.298 130 A C -1.730 175.979 177.584 0.209 0.000 1.059 130 A CA -0.595 51.599 52.037 0.261 0.000 0.698 130 A CB 1.127 20.335 19.000 0.346 0.000 1.289 130 A HN 0.493 nan 8.150 nan 0.000 0.404 131 L N 2.343 123.714 121.223 0.247 0.000 2.287 131 L HA 0.683 5.015 4.340 -0.013 0.000 0.287 131 L C -1.066 175.922 176.870 0.197 0.000 1.022 131 L CA -0.284 54.629 54.840 0.122 0.000 0.814 131 L CB 1.435 43.493 42.059 -0.002 0.000 1.217 131 L HN 0.405 nan 8.230 nan 0.000 0.420 132 V N 7.173 127.195 119.914 0.180 0.000 2.347 132 V HA 0.501 4.613 4.120 -0.013 0.000 0.280 132 V C -0.608 175.649 176.094 0.272 0.000 1.021 132 V CA -0.399 62.041 62.300 0.234 0.000 0.847 132 V CB 0.645 32.624 31.823 0.259 0.000 0.990 132 V HN 0.779 nan 8.190 nan 0.000 0.444 133 Y N 2.983 123.206 120.300 -0.127 0.000 2.644 133 Y HA 1.022 5.564 4.550 -0.013 0.000 0.338 133 Y C 0.026 175.405 175.900 -0.869 0.000 1.119 133 Y CA -0.871 56.909 58.100 -0.533 0.000 1.060 133 Y CB 1.642 39.936 38.460 -0.275 0.000 1.294 133 Y HN 0.886 nan 8.280 nan 0.000 0.472 134 G N 1.016 108.934 108.800 -1.469 0.000 2.404 134 G HA2 0.473 4.425 3.960 -0.013 0.000 0.253 134 G HA3 0.473 4.425 3.960 -0.013 0.000 0.253 134 G C -1.874 172.611 174.900 -0.692 0.000 1.253 134 G CA -1.204 43.111 45.100 -1.308 0.000 0.917 134 G HN 0.766 nan 8.290 nan 0.000 0.480 135 R N -1.413 118.977 120.500 -0.182 0.000 2.808 135 R HA 0.697 5.029 4.340 -0.013 0.000 0.272 135 R C -1.399 175.106 176.300 0.342 0.000 0.995 135 R CA -0.835 55.356 56.100 0.151 0.000 0.917 135 R CB 2.632 32.957 30.300 0.042 0.000 1.217 135 R HN 0.385 nan 8.270 nan 0.000 0.471 136 V N 3.334 123.420 119.914 0.286 0.000 2.384 136 V HA 0.485 4.597 4.120 -0.013 0.000 0.287 136 V C -0.297 175.827 176.094 0.050 0.000 1.020 136 V CA -0.580 61.826 62.300 0.176 0.000 0.850 136 V CB 1.313 33.193 31.823 0.094 0.000 0.987 136 V HN 0.475 nan 8.190 nan 0.000 0.436 137 L N 3.409 124.641 121.223 0.014 0.000 2.309 137 L HA 0.670 5.002 4.340 -0.013 0.000 0.261 137 L C -0.448 176.393 176.870 -0.049 0.000 1.021 137 L CA -0.974 53.857 54.840 -0.016 0.000 0.823 137 L CB 2.393 44.450 42.059 -0.003 0.000 1.366 137 L HN 0.726 nan 8.230 nan 0.000 0.423 138 D N -0.439 119.954 120.400 -0.011 0.000 2.466 138 D HA 0.153 4.785 4.640 -0.013 0.000 0.262 138 D C 0.725 177.067 176.300 0.070 0.000 1.177 138 D CA -0.630 53.413 54.000 0.071 0.000 1.035 138 D CB 0.953 41.876 40.800 0.205 0.000 1.105 138 D HN 0.110 nan 8.370 nan 0.000 0.551 139 V N -0.263 119.710 119.914 0.099 0.000 2.759 139 V HA -0.195 3.917 4.120 -0.013 0.000 0.256 139 V C 1.764 177.886 176.094 0.047 0.000 1.080 139 V CA 1.704 64.043 62.300 0.065 0.000 1.101 139 V CB -0.787 31.079 31.823 0.072 0.000 0.698 139 V HN 0.451 nan 8.190 nan 0.000 0.477 140 Q N -0.182 119.652 119.800 0.056 0.000 2.403 140 Q HA 0.278 4.610 4.340 -0.013 0.000 0.203 140 Q C 1.647 177.666 176.000 0.032 0.000 0.932 140 Q CA 0.773 56.601 55.803 0.041 0.000 0.945 140 Q CB 0.330 29.095 28.738 0.046 0.000 1.045 140 Q HN 0.622 nan 8.270 nan 0.000 0.511 141 G N 0.435 109.252 108.800 0.029 0.000 2.141 141 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.242 141 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.242 141 G C -0.117 174.796 174.900 0.022 0.000 0.982 141 G CA -0.214 44.895 45.100 0.016 0.000 0.662 141 G HN 0.249 nan 8.290 nan 0.000 0.527 142 R N 0.584 121.104 120.500 0.034 0.000 2.536 142 R HA 0.535 4.867 4.340 -0.013 0.000 0.279 142 R C -2.545 173.775 176.300 0.033 0.000 1.001 142 R CA -1.909 54.214 56.100 0.038 0.000 1.027 142 R CB 0.941 31.273 30.300 0.053 0.000 1.096 142 R HN 0.085 nan 8.270 nan 0.000 0.502 143 P HA 0.049 nan 4.420 nan 0.000 0.275 143 P C -0.759 176.551 177.300 0.016 0.000 1.227 143 P CA -0.267 62.852 63.100 0.032 0.000 0.781 143 P CB 0.694 32.422 31.700 0.047 0.000 0.906 144 V N 4.324 124.222 119.914 -0.027 0.000 2.370 144 V HA 0.186 4.298 4.120 -0.013 0.000 0.279 144 V C 0.329 176.422 176.094 -0.003 0.000 1.029 144 V CA -0.553 61.696 62.300 -0.084 0.000 0.870 144 V CB 1.576 33.222 31.823 -0.295 0.000 0.984 144 V HN 0.249 nan 8.190 nan 0.000 0.451 145 V N 4.328 124.263 119.914 0.035 0.000 2.439 145 V HA 0.662 4.774 4.120 -0.013 0.000 0.282 145 V C 1.186 177.319 176.094 0.066 0.000 1.039 145 V CA 0.681 63.017 62.300 0.060 0.000 0.913 145 V CB 0.858 32.719 31.823 0.063 0.000 0.983 145 V HN 1.176 nan 8.190 nan 0.000 0.460 146 G N 3.882 112.730 108.800 0.079 0.000 2.148 146 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.254 146 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.254 146 G C 0.480 175.422 174.900 0.071 0.000 0.981 146 G CA 0.198 45.346 45.100 0.080 0.000 0.670 146 G HN 1.521 nan 8.290 nan 0.000 0.528 147 A N -0.781 122.071 122.820 0.053 0.000 2.520 147 A HA 0.527 4.839 4.320 -0.013 0.000 0.235 147 A C 0.635 178.248 177.584 0.048 0.000 1.065 147 A CA 0.805 52.857 52.037 0.025 0.000 0.764 147 A CB 0.726 19.710 19.000 -0.026 0.000 1.002 147 A HN 1.207 nan 8.150 nan 0.000 0.502 148 V N 3.308 123.243 119.914 0.036 0.000 2.370 148 V HA 0.344 4.456 4.120 -0.013 0.000 0.283 148 V C -0.589 175.520 176.094 0.025 0.000 1.023 148 V CA -0.199 62.134 62.300 0.055 0.000 0.857 148 V CB 1.070 32.930 31.823 0.062 0.000 0.985 148 V HN 0.652 nan 8.190 nan 0.000 0.443 149 L N 5.246 126.498 121.223 0.048 0.000 2.295 149 L HA 0.494 4.826 4.340 -0.013 0.000 0.281 149 L C -0.081 176.856 176.870 0.111 0.000 1.018 149 L CA -0.084 54.762 54.840 0.011 0.000 0.841 149 L CB 1.096 43.106 42.059 -0.081 0.000 1.218 149 L HN 0.477 nan 8.230 nan 0.000 0.424 150 D N 3.060 123.542 120.400 0.137 0.000 2.277 150 D HA 0.455 5.087 4.640 -0.013 0.000 0.249 150 D C -0.232 176.255 176.300 0.312 0.000 1.134 150 D CA 0.084 54.250 54.000 0.276 0.000 0.863 150 D CB 2.213 43.227 40.800 0.357 0.000 1.143 150 D HN 0.263 nan 8.370 nan 0.000 0.458 151 V N 0.264 120.350 119.914 0.287 0.000 2.823 151 V HA 0.921 5.033 4.120 -0.013 0.000 0.312 151 V C -1.240 175.090 176.094 0.393 0.000 1.072 151 V CA -1.013 61.305 62.300 0.030 0.000 0.937 151 V CB 1.862 33.417 31.823 -0.446 0.000 1.013 151 V HN 0.683 nan 8.190 nan 0.000 0.430 152 W N 2.845 124.144 121.300 -0.002 0.000 3.248 152 W HA 0.838 5.488 4.660 -0.016 0.000 0.311 152 W C -1.269 175.396 176.519 0.244 0.000 1.258 152 W CA -0.533 56.882 57.345 0.117 0.000 1.191 152 W CB 1.170 30.716 29.460 0.143 0.000 1.389 152 W HN 1.046 nan 8.180 nan 0.000 0.561 153 Q N 0.484 120.451 119.800 0.278 0.000 2.575 153 Q HA 0.596 4.928 4.340 -0.013 0.000 0.290 153 Q C -0.684 175.048 176.000 -0.447 0.000 0.963 153 Q CA -1.020 54.790 55.803 0.011 0.000 0.783 153 Q CB 2.069 30.734 28.738 -0.122 0.000 1.467 153 Q HN 0.620 nan 8.270 nan 0.000 0.402 154 T N -0.935 113.034 114.554 -0.975 0.000 2.860 154 T HA 0.657 4.999 4.350 -0.013 0.000 0.299 154 T C 0.580 174.966 174.700 -0.523 0.000 1.045 154 T CA -0.110 61.306 62.100 -1.139 0.000 1.071 154 T CB 0.932 69.135 68.868 -1.108 0.000 0.985 154 T HN 0.766 nan 8.240 nan 0.000 0.537 155 A N 1.103 123.674 122.820 -0.415 0.000 2.267 155 A HA 0.363 4.675 4.320 -0.013 0.000 0.271 155 A C 1.387 178.860 177.584 -0.184 0.000 1.131 155 A CA -0.455 51.443 52.037 -0.233 0.000 0.818 155 A CB -0.353 18.538 19.000 -0.180 0.000 1.118 155 A HN 0.908 nan 8.150 nan 0.000 0.501 156 D N 0.652 120.985 120.400 -0.113 0.000 2.133 156 D HA -0.206 4.426 4.640 -0.013 0.000 0.192 156 D C 1.504 177.772 176.300 -0.054 0.000 1.001 156 D CA 2.107 56.066 54.000 -0.067 0.000 0.844 156 D CB -0.307 40.466 40.800 -0.046 0.000 0.944 156 D HN 0.726 nan 8.370 nan 0.000 0.447 157 N N 0.442 119.098 118.700 -0.073 0.000 2.651 157 N HA -0.092 4.640 4.740 -0.013 0.000 0.193 157 N C 1.235 176.693 175.510 -0.088 0.000 1.149 157 N CA 1.393 54.404 53.050 -0.064 0.000 0.933 157 N CB -0.660 37.785 38.487 -0.070 0.000 0.974 157 N HN 0.243 nan 8.380 nan 0.000 0.448 158 G N -0.821 107.900 108.800 -0.131 0.000 2.168 158 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.257 158 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.257 158 G C -0.204 174.448 174.900 -0.414 0.000 0.997 158 G CA 0.641 45.629 45.100 -0.186 0.000 0.708 158 G HN 0.474 nan 8.290 nan 0.000 0.520 159 M N -0.640 118.719 119.600 -0.401 0.000 2.456 159 M HA 0.589 5.061 4.480 -0.013 0.000 0.324 159 M C -0.101 175.864 176.300 -0.559 0.000 1.124 159 M CA -0.984 54.057 55.300 -0.430 0.000 0.959 159 M CB 1.514 33.974 32.600 -0.233 0.000 1.692 159 M HN 0.114 nan 8.290 nan 0.000 0.444 160 Y N 0.581 120.555 120.300 -0.543 0.000 2.346 160 Y HA 0.225 4.770 4.550 -0.008 0.000 0.330 160 Y C 1.029 176.768 175.900 -0.269 0.000 1.178 160 Y CA -0.255 57.603 58.100 -0.404 0.000 1.331 160 Y CB 0.731 38.883 38.460 -0.513 0.000 1.253 160 Y HN 0.619 nan 8.280 nan 0.000 0.529 161 S N 0.694 116.357 115.700 -0.063 0.000 2.579 161 S HA 0.278 4.740 4.470 -0.013 0.000 0.275 161 S C 0.761 175.316 174.600 -0.077 0.000 1.345 161 S CA -0.435 57.717 58.200 -0.080 0.000 1.031 161 S CB 1.023 64.161 63.200 -0.103 0.000 0.892 161 S HN 0.959 nan 8.310 nan 0.000 0.529 162 G N 0.722 109.473 108.800 -0.081 0.000 3.943 162 G HA2 0.180 4.132 3.960 -0.013 0.000 0.275 162 G HA3 0.180 4.132 3.960 -0.013 0.000 0.275 162 G C 0.709 175.589 174.900 -0.033 0.000 1.234 162 G CA -0.194 44.875 45.100 -0.052 0.000 1.522 162 G HN 0.912 nan 8.290 nan 0.000 0.636 163 Q N 0.304 120.087 119.800 -0.028 0.000 2.096 163 Q HA -0.194 4.138 4.340 -0.013 0.000 0.208 163 Q C 0.385 176.372 176.000 -0.022 0.000 0.993 163 Q CA 1.480 57.285 55.803 0.004 0.000 0.862 163 Q CB -0.053 28.640 28.738 -0.075 0.000 0.915 163 Q HN 0.333 nan 8.270 nan 0.000 0.416 164 D N 0.950 121.315 120.400 -0.058 0.000 2.494 164 D HA 0.112 4.744 4.640 -0.013 0.000 0.217 164 D C -1.904 174.372 176.300 -0.040 0.000 1.153 164 D CA -2.491 51.476 54.000 -0.056 0.000 0.954 164 D CB 1.261 42.009 40.800 -0.087 0.000 1.034 164 D HN 0.192 nan 8.370 nan 0.000 0.518 165 P HA -0.083 nan 4.420 nan 0.000 0.231 165 P C 0.892 178.186 177.300 -0.010 0.000 1.158 165 P CA 0.422 63.515 63.100 -0.013 0.000 0.763 165 P CB 0.310 32.007 31.700 -0.005 0.000 0.805 166 D N -0.142 120.247 120.400 -0.018 0.000 2.269 166 D HA -0.096 4.536 4.640 -0.013 0.000 0.208 166 D C 0.533 176.824 176.300 -0.016 0.000 0.963 166 D CA 0.444 54.435 54.000 -0.015 0.000 0.864 166 D CB -0.003 40.786 40.800 -0.018 0.000 0.936 166 D HN 0.234 nan 8.370 nan 0.000 0.505 167 Q N 1.056 120.839 119.800 -0.027 0.000 2.394 167 Q HA 0.252 4.584 4.340 -0.013 0.000 0.248 167 Q C -2.161 173.835 176.000 -0.006 0.000 0.992 167 Q CA -1.522 54.263 55.803 -0.029 0.000 0.888 167 Q CB 0.593 29.298 28.738 -0.055 0.000 1.257 167 Q HN 0.144 nan 8.270 nan 0.000 0.462 168 P HA -0.129 nan 4.420 nan 0.000 0.265 168 P C -0.712 176.622 177.300 0.057 0.000 1.187 168 P CA 0.081 63.208 63.100 0.045 0.000 0.766 168 P CB 0.227 31.950 31.700 0.038 0.000 0.820 169 F N 2.522 122.454 119.950 -0.029 0.000 2.623 169 F HA 0.185 4.703 4.527 -0.015 0.000 0.386 169 F C 1.582 177.364 175.800 -0.029 0.000 1.068 169 F CA 1.893 59.872 58.000 -0.034 0.000 1.265 169 F CB -0.235 38.744 39.000 -0.036 0.000 1.026 169 F HN 0.692 nan 8.300 nan 0.000 0.568 170 G N 3.402 111.726 108.800 -0.794 0.000 2.184 170 G HA2 -0.391 3.561 3.960 -0.013 0.000 0.264 170 G HA3 -0.391 3.561 3.960 -0.013 0.000 0.264 170 G C 0.196 174.974 174.900 -0.204 0.000 0.975 170 G CA 0.204 44.980 45.100 -0.540 0.000 0.642 170 G HN 0.967 nan 8.290 nan 0.000 0.536 171 N N 0.552 119.168 118.700 -0.140 0.000 2.412 171 N HA 0.310 5.042 4.740 -0.013 0.000 0.258 171 N C 1.474 176.953 175.510 -0.051 0.000 1.236 171 N CA 0.671 53.681 53.050 -0.066 0.000 0.882 171 N CB -0.059 38.392 38.487 -0.059 0.000 1.066 171 N HN 0.713 nan 8.380 nan 0.000 0.465 172 L N 0.268 121.485 121.223 -0.011 0.000 3.839 172 L HA -0.352 3.980 4.340 -0.013 0.000 0.416 172 L C -0.275 176.638 176.870 0.071 0.000 1.195 172 L CA 0.825 55.677 54.840 0.019 0.000 0.946 172 L CB -1.320 40.720 42.059 -0.031 0.000 1.891 172 L HN 0.657 nan 8.230 nan 0.000 0.963 173 R N -0.748 119.782 120.500 0.050 0.000 2.744 173 R HA 0.850 5.182 4.340 -0.013 0.000 0.279 173 R C 0.142 176.492 176.300 0.084 0.000 0.977 173 R CA -0.203 55.950 56.100 0.089 0.000 0.906 173 R CB 2.132 32.418 30.300 -0.024 0.000 1.197 173 R HN 0.067 nan 8.270 nan 0.000 0.463 174 G N 0.731 109.628 108.800 0.162 0.000 2.547 174 G HA2 0.371 4.323 3.960 -0.013 0.000 0.291 174 G HA3 0.371 4.323 3.960 -0.013 0.000 0.291 174 G C -1.853 173.130 174.900 0.137 0.000 1.471 174 G CA -0.920 44.231 45.100 0.086 0.000 0.798 174 G HN 0.449 nan 8.290 nan 0.000 0.504 175 R N 0.664 121.153 120.500 -0.018 0.000 2.275 175 R HA 0.622 4.954 4.340 -0.013 0.000 0.326 175 R C -1.280 174.992 176.300 -0.045 0.000 0.973 175 R CA -0.590 55.546 56.100 0.061 0.000 0.854 175 R CB 0.479 30.810 30.300 0.052 0.000 1.156 175 R HN 0.494 nan 8.270 nan 0.000 0.487 176 Y N 2.067 122.407 120.300 0.068 0.000 2.519 176 Y HA 0.553 5.094 4.550 -0.016 0.000 0.324 176 Y C 0.427 176.388 175.900 0.101 0.000 1.214 176 Y CA -0.686 57.473 58.100 0.098 0.000 1.260 176 Y CB 1.509 40.036 38.460 0.113 0.000 1.311 176 Y HN 0.351 nan 8.280 nan 0.000 0.505 177 R N -0.114 120.581 120.500 0.325 0.000 2.725 177 R HA 0.489 4.821 4.340 -0.013 0.000 0.277 177 R C -1.101 175.385 176.300 0.309 0.000 0.987 177 R CA -0.959 55.286 56.100 0.240 0.000 0.901 177 R CB 2.088 32.492 30.300 0.175 0.000 1.207 177 R HN 0.786 nan 8.270 nan 0.000 0.463 178 S N 0.531 116.379 115.700 0.246 0.000 2.584 178 S HA 0.173 4.635 4.470 -0.013 0.000 0.273 178 S C -0.011 174.719 174.600 0.216 0.000 1.311 178 S CA -0.812 57.561 58.200 0.287 0.000 1.034 178 S CB 1.002 64.334 63.200 0.219 0.000 0.939 178 S HN 0.573 nan 8.310 nan 0.000 0.513 179 D N 1.311 121.836 120.400 0.208 0.000 2.511 179 D HA 0.181 4.813 4.640 -0.013 0.000 0.276 179 D C 0.759 177.106 176.300 0.077 0.000 1.220 179 D CA -0.707 53.357 54.000 0.106 0.000 1.077 179 D CB -0.496 40.308 40.800 0.006 0.000 1.126 179 D HN 0.606 nan 8.370 nan 0.000 0.583 180 N N -0.912 117.812 118.700 0.041 0.000 2.258 180 N HA -0.133 4.599 4.740 -0.013 0.000 0.187 180 N C 0.094 175.630 175.510 0.043 0.000 1.012 180 N CA 1.098 54.170 53.050 0.038 0.000 0.870 180 N CB -0.056 38.443 38.487 0.020 0.000 0.977 180 N HN 0.393 nan 8.380 nan 0.000 0.434 181 D N -0.749 119.679 120.400 0.046 0.000 2.388 181 D HA 0.123 4.755 4.640 -0.013 0.000 0.221 181 D C 1.117 177.465 176.300 0.080 0.000 1.133 181 D CA 0.136 54.169 54.000 0.054 0.000 0.831 181 D CB 0.403 41.230 40.800 0.046 0.000 0.962 181 D HN 0.322 nan 8.370 nan 0.000 0.502 182 G N 0.828 109.688 108.800 0.100 0.000 2.162 182 G HA2 -0.319 3.633 3.960 -0.013 0.000 0.260 182 G HA3 -0.319 3.633 3.960 -0.013 0.000 0.260 182 G C 0.561 175.588 174.900 0.212 0.000 0.976 182 G CA 0.118 45.296 45.100 0.131 0.000 0.655 182 G HN 0.425 nan 8.290 nan 0.000 0.533 183 C N 0.819 120.252 119.300 0.221 0.000 2.536 183 C HA 0.738 5.190 4.460 -0.013 0.000 0.396 183 C C 0.508 175.789 174.990 0.486 0.000 1.279 183 C CA -0.146 59.040 59.018 0.280 0.000 2.148 183 C CB -0.870 27.034 27.740 0.274 0.000 2.584 183 C HN 0.658 nan 8.230 nan 0.000 0.579 184 F N 0.833 120.982 119.950 0.332 0.000 2.620 184 F HA 0.904 5.422 4.527 -0.015 0.000 0.320 184 F C -0.347 175.456 175.800 0.006 0.000 1.069 184 F CA -1.144 57.013 58.000 0.260 0.000 0.953 184 F CB 1.286 40.406 39.000 0.200 0.000 1.322 184 F HN 0.684 nan 8.300 nan 0.000 0.479 185 A N 2.650 125.356 122.820 -0.189 0.000 2.488 185 A HA 0.766 5.078 4.320 -0.013 0.000 0.295 185 A C -1.740 175.720 177.584 -0.205 0.000 1.045 185 A CA -0.565 51.260 52.037 -0.353 0.000 0.703 185 A CB 1.068 19.570 19.000 -0.829 0.000 1.271 185 A HN 0.827 nan 8.150 nan 0.000 0.400 186 I N 1.906 122.383 120.570 -0.154 0.000 2.478 186 I HA 0.301 4.463 4.170 -0.013 0.000 0.287 186 I C -0.264 175.810 176.117 -0.071 0.000 1.042 186 I CA -0.273 60.840 61.300 -0.312 0.000 1.067 186 I CB 2.215 39.962 38.000 -0.423 0.000 1.233 186 I HN 0.715 nan 8.210 nan 0.000 0.431 187 Q N 3.977 123.785 119.800 0.014 0.000 2.241 187 Q HA 0.596 4.928 4.340 -0.013 0.000 0.254 187 Q C -0.352 175.689 176.000 0.069 0.000 0.917 187 Q CA -0.150 55.675 55.803 0.037 0.000 0.919 187 Q CB 2.581 31.336 28.738 0.029 0.000 1.237 187 Q HN 0.686 nan 8.270 nan 0.000 0.434 188 T N -0.061 114.536 114.554 0.073 0.000 2.630 188 T HA 0.467 4.809 4.350 -0.013 0.000 0.300 188 T C -1.210 173.531 174.700 0.068 0.000 1.261 188 T CA -0.326 61.815 62.100 0.070 0.000 1.060 188 T CB 1.338 70.243 68.868 0.063 0.000 1.670 188 T HN 0.696 nan 8.240 nan 0.000 0.473 189 T N -0.321 114.258 114.554 0.042 0.000 2.940 189 T HA 0.705 5.047 4.350 -0.013 0.000 0.288 189 T C -0.186 174.515 174.700 0.002 0.000 1.033 189 T CA -0.675 61.440 62.100 0.025 0.000 1.033 189 T CB 1.106 69.969 68.868 -0.008 0.000 1.079 189 T HN 0.479 nan 8.240 nan 0.000 0.496 190 V N 3.694 123.586 119.914 -0.038 0.000 2.540 190 V HA 0.179 4.291 4.120 -0.013 0.000 0.297 190 V C -1.922 174.049 176.094 -0.204 0.000 1.024 190 V CA -0.974 61.211 62.300 -0.192 0.000 1.105 190 V CB -0.331 31.347 31.823 -0.243 0.000 0.938 190 V HN 0.800 nan 8.190 nan 0.000 0.482 191 P HA 0.194 nan 4.420 nan 0.000 0.269 191 P C -0.573 176.639 177.300 -0.146 0.000 1.209 191 P CA 0.079 63.071 63.100 -0.179 0.000 0.776 191 P CB 0.610 32.209 31.700 -0.168 0.000 0.876 192 V N 0.499 120.368 119.914 -0.075 0.000 2.715 192 V HA 0.530 4.642 4.120 -0.013 0.000 0.310 192 V C 0.141 176.316 176.094 0.135 0.000 1.054 192 V CA -1.187 61.118 62.300 0.008 0.000 0.928 192 V CB 0.933 32.765 31.823 0.015 0.000 1.007 192 V HN 0.845 nan 8.190 nan 0.000 0.437 193 C N 3.936 123.343 119.300 0.179 0.000 2.703 193 C HA 0.760 5.212 4.460 -0.013 0.000 0.411 193 C C -0.032 175.267 174.990 0.515 0.000 1.290 193 C CA -0.383 58.812 59.018 0.294 0.000 2.054 193 C CB -1.424 26.501 27.740 0.309 0.000 2.732 193 C HN 1.418 nan 8.230 nan 0.000 0.650 194 Y N -0.813 119.749 120.300 0.437 0.000 2.581 194 Y HA 0.865 5.407 4.550 -0.013 0.000 0.337 194 Y C -3.144 172.714 175.900 -0.070 0.000 1.108 194 Y CA -2.771 55.452 58.100 0.205 0.000 1.033 194 Y CB 0.851 39.351 38.460 0.067 0.000 1.318 194 Y HN 0.572 nan 8.280 nan 0.000 0.459 195 P HA 0.422 nan 4.420 nan 0.000 0.287 195 P C -0.434 176.806 177.300 -0.100 0.000 1.270 195 P CA -0.424 62.316 63.100 -0.601 0.000 0.844 195 P CB 2.402 33.513 31.700 -0.982 0.000 1.068 196 I N -0.818 119.705 120.570 -0.078 0.000 3.021 196 I HA 0.477 4.639 4.170 -0.013 0.000 0.303 196 I C -2.358 173.765 176.117 0.009 0.000 1.044 196 I CA -2.864 58.478 61.300 0.069 0.000 1.266 196 I CB -0.642 37.393 38.000 0.058 0.000 1.447 196 I HN 0.093 nan 8.210 nan 0.000 0.593 197 P HA 0.103 nan 4.420 nan 0.000 0.267 197 P C -0.012 177.277 177.300 -0.018 0.000 1.205 197 P CA -0.062 63.047 63.100 0.014 0.000 0.765 197 P CB 0.561 32.282 31.700 0.034 0.000 0.828 198 T N -2.871 111.663 114.554 -0.033 0.000 3.145 198 T HA 0.057 4.399 4.350 -0.013 0.000 0.281 198 T C 0.496 175.181 174.700 -0.026 0.000 1.003 198 T CA -0.283 61.798 62.100 -0.032 0.000 0.901 198 T CB -0.365 68.476 68.868 -0.045 0.000 1.112 198 T HN 0.311 nan 8.240 nan 0.000 0.535 199 D N 0.992 121.375 120.400 -0.028 0.000 2.325 199 D HA 0.269 4.901 4.640 -0.013 0.000 0.225 199 D C 0.879 177.153 176.300 -0.044 0.000 1.096 199 D CA -0.300 53.682 54.000 -0.029 0.000 0.844 199 D CB -0.016 40.769 40.800 -0.025 0.000 0.925 199 D HN 0.525 nan 8.370 nan 0.000 0.513 200 G N 0.449 109.215 108.800 -0.057 0.000 3.175 200 G HA2 0.426 4.378 3.960 -0.013 0.000 0.255 200 G HA3 0.426 4.378 3.960 -0.013 0.000 0.255 200 G C -2.019 172.812 174.900 -0.115 0.000 1.352 200 G CA -1.276 43.764 45.100 -0.100 0.000 1.037 200 G HN -0.231 nan 8.290 nan 0.000 0.556 201 P HA -0.076 nan 4.420 nan 0.000 0.216 201 P C 2.087 179.384 177.300 -0.005 0.000 1.150 201 P CA 0.640 63.543 63.100 -0.329 0.000 0.837 201 P CB 0.068 31.142 31.700 -1.043 0.000 0.786 202 V N 0.177 120.081 119.914 -0.016 0.000 2.332 202 V HA -0.203 3.909 4.120 -0.013 0.000 0.248 202 V C 2.644 178.792 176.094 0.089 0.000 1.055 202 V CA 2.494 64.864 62.300 0.115 0.000 1.038 202 V CB -1.910 29.933 31.823 0.033 0.000 0.651 202 V HN 0.185 nan 8.190 nan 0.000 0.450 203 G N -0.772 108.048 108.800 0.033 0.000 2.442 203 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.219 203 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.219 203 G C 1.469 176.400 174.900 0.052 0.000 1.141 203 G CA 0.940 46.054 45.100 0.024 0.000 0.763 203 G HN 0.579 nan 8.290 nan 0.000 0.554 204 E N -0.557 119.697 120.200 0.090 0.000 2.047 204 E HA -0.061 4.281 4.350 -0.013 0.000 0.191 204 E C 2.353 179.025 176.600 0.119 0.000 0.987 204 E CA 0.803 57.273 56.400 0.116 0.000 0.799 204 E CB -0.213 29.589 29.700 0.171 0.000 0.752 204 E HN 0.466 nan 8.360 nan 0.000 0.449 205 M N 0.858 120.560 119.600 0.171 0.000 2.080 205 M HA -0.204 4.268 4.480 -0.013 0.000 0.260 205 M C 2.069 178.383 176.300 0.023 0.000 1.068 205 M CA 1.547 56.874 55.300 0.044 0.000 1.109 205 M CB -0.057 32.547 32.600 0.007 0.000 1.342 205 M HN 0.108 nan 8.290 nan 0.000 0.405 206 L N 0.021 121.266 121.223 0.036 0.000 2.042 206 L HA -0.252 4.080 4.340 -0.013 0.000 0.210 206 L C 2.131 179.013 176.870 0.020 0.000 1.076 206 L CA 1.763 56.611 54.840 0.013 0.000 0.749 206 L CB -1.027 41.031 42.059 -0.001 0.000 0.893 206 L HN 0.394 nan 8.230 nan 0.000 0.432 207 D N 0.126 120.544 120.400 0.031 0.000 2.104 207 D HA -0.194 4.438 4.640 -0.013 0.000 0.194 207 D C 2.177 178.495 176.300 0.030 0.000 0.994 207 D CA 1.438 55.459 54.000 0.034 0.000 0.830 207 D CB 0.092 40.914 40.800 0.037 0.000 0.959 207 D HN 0.252 nan 8.370 nan 0.000 0.452 208 A N 0.183 123.019 122.820 0.026 0.000 1.978 208 A HA 0.013 4.325 4.320 -0.013 0.000 0.220 208 A C 2.234 179.826 177.584 0.013 0.000 1.170 208 A CA 1.967 54.014 52.037 0.018 0.000 0.636 208 A CB -0.816 18.189 19.000 0.008 0.000 0.810 208 A HN 0.327 nan 8.150 nan 0.000 0.448 209 A N -1.137 121.688 122.820 0.009 0.000 2.208 209 A HA 0.179 4.491 4.320 -0.013 0.000 0.209 209 A C 1.019 178.614 177.584 0.017 0.000 1.161 209 A CA 0.977 53.020 52.037 0.009 0.000 0.782 209 A CB -0.538 18.464 19.000 0.003 0.000 0.816 209 A HN 0.869 nan 8.150 nan 0.000 0.477 210 N N -0.978 117.736 118.700 0.024 0.000 2.740 210 N HA -0.173 4.559 4.740 -0.013 0.000 0.248 210 N C -0.435 175.095 175.510 0.034 0.000 1.062 210 N CA 0.872 53.944 53.050 0.038 0.000 0.704 210 N CB -1.504 37.006 38.487 0.039 0.000 0.968 210 N HN 0.656 nan 8.380 nan 0.000 0.547 211 R N 0.278 120.784 120.500 0.010 0.000 2.474 211 R HA 0.344 4.676 4.340 -0.013 0.000 0.295 211 R C 0.375 176.668 176.300 -0.011 0.000 0.980 211 R CA -0.726 55.344 56.100 -0.050 0.000 0.934 211 R CB 0.668 30.915 30.300 -0.088 0.000 1.101 211 R HN 0.503 nan 8.270 nan 0.000 0.469 212 H N 0.055 119.160 119.070 0.059 0.000 2.544 212 H HA 0.383 4.932 4.556 -0.012 0.000 0.365 212 H C -0.017 175.295 175.328 -0.026 0.000 1.268 212 H CA -0.678 55.414 56.048 0.073 0.000 1.400 212 H CB 0.891 30.770 29.762 0.195 0.000 1.538 212 H HN 0.618 nan 8.280 nan 0.000 0.597 213 A N 0.865 123.780 122.820 0.158 0.000 2.545 213 A HA 0.181 4.493 4.320 -0.013 0.000 0.277 213 A C -0.851 176.641 177.584 -0.153 0.000 1.301 213 A CA -0.692 51.311 52.037 -0.058 0.000 0.935 213 A CB -0.808 18.091 19.000 -0.169 0.000 1.093 213 A HN 0.557 nan 8.150 nan 0.000 0.519 214 W N 0.887 122.196 121.300 0.015 0.000 2.376 214 W HA 0.518 5.168 4.660 -0.018 0.000 0.322 214 W C 0.502 176.856 176.519 -0.274 0.000 1.160 214 W CA -0.470 56.620 57.345 -0.425 0.000 1.218 214 W CB 0.722 29.348 29.460 -1.389 0.000 1.205 214 W HN 0.092 nan 8.180 nan 0.000 0.559 215 R N 3.864 124.325 120.500 -0.064 0.000 2.368 215 R HA 0.325 4.657 4.340 -0.013 0.000 0.302 215 R C -2.213 174.162 176.300 0.125 0.000 1.002 215 R CA -1.811 54.274 56.100 -0.024 0.000 0.929 215 R CB 0.592 30.787 30.300 -0.175 0.000 1.073 215 R HN 0.113 nan 8.270 nan 0.000 0.464 216 P HA -0.028 nan 4.420 nan 0.000 0.269 216 P C -0.477 177.078 177.300 0.425 0.000 1.215 216 P CA -0.143 63.163 63.100 0.345 0.000 0.780 216 P CB 0.472 32.353 31.700 0.302 0.000 0.898 217 A N 3.329 126.323 122.820 0.290 0.000 2.567 217 A HA 0.253 4.565 4.320 -0.013 0.000 0.240 217 A C 0.648 178.377 177.584 0.241 0.000 1.053 217 A CA 0.474 52.618 52.037 0.178 0.000 0.755 217 A CB -0.721 18.305 19.000 0.042 0.000 0.978 217 A HN 0.839 nan 8.150 nan 0.000 0.507 218 H N 0.154 119.243 119.070 0.031 0.000 3.017 218 H HA 0.682 5.232 4.556 -0.010 0.000 0.346 218 H C -2.115 173.083 175.328 -0.216 0.000 1.286 218 H CA -1.132 54.809 56.048 -0.179 0.000 1.120 218 H CB 1.023 30.481 29.762 -0.508 0.000 1.860 218 H HN 0.626 nan 8.280 nan 0.000 0.542 219 L N 1.934 123.067 121.223 -0.150 0.000 2.362 219 L HA 0.348 4.680 4.340 -0.013 0.000 0.275 219 L C -0.723 175.906 176.870 -0.401 0.000 0.998 219 L CA -0.410 54.299 54.840 -0.219 0.000 0.820 219 L CB 1.310 43.367 42.059 -0.004 0.000 1.270 219 L HN 0.649 nan 8.230 nan 0.000 0.415 220 H N 4.903 123.573 119.070 -0.667 0.000 2.548 220 H HA 0.365 4.912 4.556 -0.015 0.000 0.331 220 H C -1.221 173.499 175.328 -1.013 0.000 1.093 220 H CA 0.212 55.601 56.048 -1.098 0.000 1.367 220 H CB 0.934 29.247 29.762 -2.414 0.000 1.455 220 H HN 0.437 nan 8.280 nan 0.000 0.519 221 F N 2.145 121.790 119.950 -0.509 0.000 2.540 221 F HA 0.317 4.837 4.527 -0.012 0.000 0.317 221 F C 0.252 175.913 175.800 -0.231 0.000 1.104 221 F CA -0.698 57.102 58.000 -0.334 0.000 0.913 221 F CB 1.864 40.595 39.000 -0.447 0.000 1.170 221 F HN 0.299 nan 8.300 nan 0.000 0.450 222 M N 5.663 125.325 119.600 0.103 0.000 2.134 222 M HA 0.621 5.093 4.480 -0.013 0.000 0.310 222 M C -1.919 174.350 176.300 -0.052 0.000 0.966 222 M CA -0.189 55.097 55.300 -0.023 0.000 0.922 222 M CB 0.990 33.563 32.600 -0.045 0.000 1.537 222 M HN 0.536 nan 8.290 nan 0.000 0.424 223 I N 4.509 125.001 120.570 -0.129 0.000 2.433 223 I HA 0.425 4.587 4.170 -0.013 0.000 0.292 223 I C -0.767 175.304 176.117 -0.076 0.000 1.001 223 I CA -0.675 60.537 61.300 -0.147 0.000 1.119 223 I CB 2.111 39.925 38.000 -0.312 0.000 1.289 223 I HN 0.700 nan 8.210 nan 0.000 0.438 224 Q N 4.392 124.173 119.800 -0.031 0.000 2.372 224 Q HA 0.862 5.194 4.340 -0.013 0.000 0.273 224 Q C -1.294 174.728 176.000 0.037 0.000 1.078 224 Q CA -0.857 54.956 55.803 0.017 0.000 0.806 224 Q CB 3.306 32.062 28.738 0.031 0.000 1.332 224 Q HN 0.805 nan 8.270 nan 0.000 0.435 225 A N 2.293 125.168 122.820 0.093 0.000 2.589 225 A HA 0.697 5.009 4.320 -0.013 0.000 0.296 225 A C -2.820 174.900 177.584 0.227 0.000 1.062 225 A CA -1.456 50.663 52.037 0.136 0.000 0.686 225 A CB 1.187 20.237 19.000 0.083 0.000 1.282 225 A HN 0.426 nan 8.150 nan 0.000 0.404 226 P HA 0.357 nan 4.420 nan 0.000 0.263 226 P C 1.073 178.455 177.300 0.135 0.000 1.195 226 P CA 2.070 65.248 63.100 0.130 0.000 0.762 226 P CB 0.710 32.469 31.700 0.097 0.000 0.799 227 G N 1.404 110.208 108.800 0.006 0.000 2.213 227 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.236 227 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.236 227 G C -0.368 174.264 174.900 -0.447 0.000 0.991 227 G CA -0.403 44.564 45.100 -0.221 0.000 0.629 227 G HN 0.458 nan 8.290 nan 0.000 0.517 228 Y N 0.174 120.490 120.300 0.026 0.000 2.524 228 Y HA 0.709 5.252 4.550 -0.013 0.000 0.344 228 Y C 0.669 176.585 175.900 0.027 0.000 1.012 228 Y CA -1.095 57.022 58.100 0.027 0.000 1.068 228 Y CB 1.080 39.556 38.460 0.027 0.000 1.249 228 Y HN 0.223 nan 8.280 nan 0.000 0.468 229 R N 2.806 123.410 120.500 0.173 0.000 2.491 229 R HA 0.128 4.460 4.340 -0.013 0.000 0.283 229 R C -0.070 176.298 176.300 0.113 0.000 1.072 229 R CA -0.539 55.633 56.100 0.120 0.000 1.048 229 R CB 0.552 30.918 30.300 0.110 0.000 0.983 229 R HN 0.759 nan 8.270 nan 0.000 0.450 230 K N 3.812 124.262 120.400 0.084 0.000 2.524 230 K HA -0.063 4.249 4.320 -0.013 0.000 0.279 230 K C -0.910 175.696 176.600 0.010 0.000 0.993 230 K CA -0.009 56.305 56.287 0.044 0.000 1.030 230 K CB 0.389 32.915 32.500 0.043 0.000 0.891 230 K HN 0.384 nan 8.250 nan 0.000 0.488 231 L N 5.318 126.512 121.223 -0.049 0.000 2.333 231 L HA 0.393 4.725 4.340 -0.013 0.000 0.280 231 L C -1.525 175.244 176.870 -0.167 0.000 1.004 231 L CA -0.506 54.278 54.840 -0.092 0.000 0.820 231 L CB 1.897 43.907 42.059 -0.083 0.000 1.247 231 L HN 0.350 nan 8.230 nan 0.000 0.416 232 V N 4.959 124.735 119.914 -0.229 0.000 2.444 232 V HA 0.785 4.897 4.120 -0.013 0.000 0.294 232 V C -0.004 175.986 176.094 -0.173 0.000 1.022 232 V CA -0.115 62.000 62.300 -0.309 0.000 0.850 232 V CB 1.531 32.995 31.823 -0.598 0.000 0.992 232 V HN 0.959 nan 8.190 nan 0.000 0.426 233 T N 3.224 117.740 114.554 -0.063 0.000 2.671 233 T HA 0.550 4.892 4.350 -0.013 0.000 0.300 233 T C -1.596 173.188 174.700 0.140 0.000 1.238 233 T CA -0.405 61.729 62.100 0.056 0.000 1.020 233 T CB 1.732 70.627 68.868 0.044 0.000 1.503 233 T HN 0.750 nan 8.240 nan 0.000 0.497 234 H N 0.341 119.312 119.070 -0.165 0.000 2.768 234 H HA 0.558 5.106 4.556 -0.013 0.000 0.371 234 H C -0.937 174.153 175.328 -0.396 0.000 1.151 234 H CA -0.891 54.904 56.048 -0.421 0.000 1.165 234 H CB 1.842 31.021 29.762 -0.972 0.000 1.722 234 H HN 0.271 nan 8.280 nan 0.000 0.543 235 L N 3.266 124.359 121.223 -0.216 0.000 2.305 235 L HA 0.325 4.657 4.340 -0.013 0.000 0.284 235 L C -1.009 175.755 176.870 -0.177 0.000 1.013 235 L CA -0.530 54.178 54.840 -0.219 0.000 0.819 235 L CB 0.731 42.693 42.059 -0.161 0.000 1.227 235 L HN 0.372 nan 8.230 nan 0.000 0.417 236 F N 1.313 121.317 119.950 0.089 0.000 2.422 236 F HA 0.318 4.837 4.527 -0.013 0.000 0.333 236 F C 0.611 176.515 175.800 0.173 0.000 1.095 236 F CA -0.880 57.209 58.000 0.149 0.000 1.038 236 F CB 1.061 40.119 39.000 0.097 0.000 1.156 236 F HN 0.423 nan 8.300 nan 0.000 0.483 237 N N 1.101 120.014 118.700 0.355 0.000 2.440 237 N HA -0.013 4.719 4.740 -0.013 0.000 0.265 237 N C 0.948 176.597 175.510 0.232 0.000 1.239 237 N CA 0.225 53.457 53.050 0.303 0.000 0.909 237 N CB 0.887 39.422 38.487 0.079 0.000 1.066 237 N HN 0.539 nan 8.380 nan 0.000 0.474 238 S N 0.978 116.810 115.700 0.221 0.000 2.420 238 S HA -0.129 4.333 4.470 -0.013 0.000 0.237 238 S C 0.595 175.243 174.600 0.081 0.000 1.023 238 S CA 1.005 59.286 58.200 0.135 0.000 0.991 238 S CB -0.012 63.259 63.200 0.119 0.000 0.792 238 S HN 0.522 nan 8.310 nan 0.000 0.488 239 D N 0.928 121.371 120.400 0.073 0.000 2.342 239 D HA 0.091 4.723 4.640 -0.013 0.000 0.221 239 D C 0.098 176.383 176.300 -0.026 0.000 1.101 239 D CA 0.051 54.061 54.000 0.017 0.000 0.837 239 D CB -0.047 40.760 40.800 0.011 0.000 0.938 239 D HN 0.385 nan 8.370 nan 0.000 0.508 240 D N 1.712 122.108 120.400 -0.006 0.000 2.345 240 D HA 0.034 4.666 4.640 -0.013 0.000 0.247 240 D C -1.457 174.760 176.300 -0.139 0.000 1.108 240 D CA -1.498 52.477 54.000 -0.042 0.000 0.894 240 D CB 2.372 43.207 40.800 0.060 0.000 1.203 240 D HN -0.061 nan 8.370 nan 0.000 0.430 241 P HA -0.060 nan 4.420 nan 0.000 0.242 241 P C 0.098 177.069 177.300 -0.548 0.000 1.197 241 P CA 0.631 63.442 63.100 -0.483 0.000 0.765 241 P CB 0.001 31.268 31.700 -0.721 0.000 0.936 242 Y N -1.885 118.360 120.300 -0.091 0.000 2.531 242 Y HA 0.189 4.729 4.550 -0.015 0.000 0.249 242 Y C 1.918 177.814 175.900 -0.006 0.000 1.168 242 Y CA -0.596 57.476 58.100 -0.046 0.000 1.226 242 Y CB -0.469 37.950 38.460 -0.067 0.000 1.177 242 Y HN -0.217 nan 8.280 nan 0.000 0.527 243 L N 0.599 121.861 121.223 0.065 0.000 2.081 243 L HA -0.219 4.113 4.340 -0.013 0.000 0.212 243 L C 1.337 178.186 176.870 -0.034 0.000 1.080 243 L CA 1.926 56.756 54.840 -0.017 0.000 0.754 243 L CB -0.324 41.719 42.059 -0.025 0.000 0.893 243 L HN 0.186 nan 8.230 nan 0.000 0.433 244 D N -2.171 118.240 120.400 0.019 0.000 2.339 244 D HA 0.089 4.721 4.640 -0.013 0.000 0.217 244 D C 1.138 177.483 176.300 0.076 0.000 1.050 244 D CA 0.892 54.908 54.000 0.027 0.000 0.856 244 D CB 0.352 41.166 40.800 0.024 0.000 0.922 244 D HN 0.449 nan 8.370 nan 0.000 0.518 245 S N -0.133 115.646 115.700 0.131 0.000 3.025 245 S HA 0.023 4.485 4.470 -0.013 0.000 0.251 245 S C -0.143 174.527 174.600 0.117 0.000 0.954 245 S CA -0.725 57.576 58.200 0.168 0.000 1.092 245 S CB 0.514 63.911 63.200 0.330 0.000 1.079 245 S HN -0.171 nan 8.310 nan 0.000 0.543 246 D N 2.481 122.893 120.400 0.019 0.000 2.520 246 D HA 0.236 4.868 4.640 -0.013 0.000 0.243 246 D C 1.389 177.485 176.300 -0.341 0.000 1.160 246 D CA 0.675 54.629 54.000 -0.077 0.000 0.877 246 D CB 1.150 41.861 40.800 -0.148 0.000 1.150 246 D HN 0.383 nan 8.370 nan 0.000 0.494 247 A N 3.277 125.938 122.820 -0.265 0.000 2.076 247 A HA -0.117 4.195 4.320 -0.013 0.000 0.220 247 A C 1.704 178.867 177.584 -0.702 0.000 1.160 247 A CA 1.744 53.510 52.037 -0.452 0.000 0.653 247 A CB -0.229 18.644 19.000 -0.210 0.000 0.801 247 A HN 0.790 nan 8.150 nan 0.000 0.455 248 V N -6.788 112.805 119.914 -0.534 0.000 3.159 248 V HA 0.445 4.557 4.120 -0.013 0.000 0.333 248 V C 0.374 176.362 176.094 -0.176 0.000 1.424 248 V CA -0.226 61.865 62.300 -0.348 0.000 1.125 248 V CB -1.656 30.136 31.823 -0.052 0.000 1.075 248 V HN 0.513 nan 8.190 nan 0.000 0.482 249 F N 0.681 120.613 119.950 -0.030 0.000 3.090 249 F HA -0.206 4.314 4.527 -0.012 0.000 0.282 249 F C 1.701 177.445 175.800 -0.093 0.000 0.923 249 F CA 0.778 58.740 58.000 -0.062 0.000 0.977 249 F CB -1.967 37.006 39.000 -0.045 0.000 0.954 249 F HN 0.348 nan 8.300 nan 0.000 0.695 250 G N -0.459 108.318 108.800 -0.038 0.000 2.484 250 G HA2 0.148 4.100 3.960 -0.013 0.000 0.218 250 G HA3 0.148 4.100 3.960 -0.013 0.000 0.218 250 G C 0.604 175.380 174.900 -0.207 0.000 1.130 250 G CA 0.592 45.637 45.100 -0.092 0.000 0.784 250 G HN 0.285 nan 8.290 nan 0.000 0.543 251 V N 0.940 120.565 119.914 -0.481 0.000 2.555 251 V HA 0.306 4.418 4.120 -0.013 0.000 0.286 251 V C -0.014 175.904 176.094 -0.294 0.000 1.044 251 V CA -0.044 61.760 62.300 -0.828 0.000 1.026 251 V CB 1.191 32.532 31.823 -0.803 0.000 0.981 251 V HN 0.210 nan 8.190 nan 0.000 0.480 252 K N 2.877 123.182 120.400 -0.159 0.000 2.318 252 K HA 0.507 4.819 4.320 -0.013 0.000 0.249 252 K C 1.289 177.880 176.600 -0.015 0.000 0.942 252 K CA -0.299 55.960 56.287 -0.047 0.000 0.808 252 K CB 1.936 34.444 32.500 0.013 0.000 1.189 252 K HN 0.659 nan 8.250 nan 0.000 0.428 253 G N 0.840 109.636 108.800 -0.007 0.000 2.556 253 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.220 253 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.220 253 G C 1.380 176.309 174.900 0.048 0.000 1.156 253 G CA 1.822 46.929 45.100 0.012 0.000 0.766 253 G HN 0.656 nan 8.290 nan 0.000 0.583 254 S N -0.036 115.702 115.700 0.062 0.000 2.515 254 S HA 0.185 4.647 4.470 -0.013 0.000 0.231 254 S C 1.895 176.595 174.600 0.165 0.000 0.987 254 S CA 0.469 58.727 58.200 0.097 0.000 0.936 254 S CB -0.124 63.124 63.200 0.080 0.000 0.766 254 S HN 0.291 nan 8.310 nan 0.000 0.528 255 L N 0.706 122.013 121.223 0.140 0.000 2.653 255 L HA 0.275 4.607 4.340 -0.013 0.000 0.231 255 L C 0.457 177.420 176.870 0.155 0.000 1.153 255 L CA -0.081 54.827 54.840 0.113 0.000 0.933 255 L CB -0.226 41.974 42.059 0.235 0.000 1.175 255 L HN 0.337 nan 8.230 nan 0.000 0.473 256 Q N 0.461 120.360 119.800 0.166 0.000 2.235 256 Q HA 0.495 4.827 4.340 -0.013 0.000 0.250 256 Q C -0.834 175.247 176.000 0.136 0.000 0.909 256 Q CA -0.165 55.744 55.803 0.176 0.000 0.910 256 Q CB 3.179 31.995 28.738 0.129 0.000 1.223 256 Q HN -0.043 nan 8.270 nan 0.000 0.432 257 V N 2.014 122.008 119.914 0.133 0.000 2.808 257 V HA 0.331 4.443 4.120 -0.013 0.000 0.308 257 V C -1.425 174.734 176.094 0.107 0.000 1.099 257 V CA -0.862 61.490 62.300 0.088 0.000 0.920 257 V CB 2.251 34.069 31.823 -0.008 0.000 1.014 257 V HN 0.671 nan 8.190 nan 0.000 0.425 258 K N 5.135 125.577 120.400 0.069 0.000 2.339 258 K HA 0.331 4.643 4.320 -0.013 0.000 0.286 258 K C -1.316 175.317 176.600 0.055 0.000 1.050 258 K CA 0.213 56.559 56.287 0.099 0.000 0.956 258 K CB 0.309 32.846 32.500 0.062 0.000 0.990 258 K HN 0.586 nan 8.250 nan 0.000 0.475 259 Y N 3.666 124.000 120.300 0.057 0.000 2.627 259 Y HA 0.129 4.672 4.550 -0.011 0.000 0.347 259 Y C 0.148 176.062 175.900 0.023 0.000 1.099 259 Y CA -0.181 57.953 58.100 0.056 0.000 1.408 259 Y CB 0.135 38.626 38.460 0.052 0.000 1.247 259 Y HN 0.561 nan 8.280 nan 0.000 0.506 260 E N 2.186 122.434 120.200 0.080 0.000 2.349 260 E HA 0.099 4.441 4.350 -0.013 0.000 0.265 260 E C -0.755 175.823 176.600 -0.037 0.000 1.064 260 E CA -0.627 55.783 56.400 0.017 0.000 0.886 260 E CB 0.867 30.560 29.700 -0.013 0.000 1.036 260 E HN 0.467 nan 8.360 nan 0.000 0.413 261 D N 2.512 122.877 120.400 -0.058 0.000 2.295 261 D HA 0.175 4.807 4.640 -0.013 0.000 0.248 261 D C -0.068 176.117 176.300 -0.192 0.000 1.154 261 D CA -0.065 53.868 54.000 -0.110 0.000 0.857 261 D CB 0.904 41.669 40.800 -0.059 0.000 1.117 261 D HN 0.041 nan 8.370 nan 0.000 0.468 262 R N 2.245 122.518 120.500 -0.380 0.000 2.832 262 R HA 0.504 4.836 4.340 -0.013 0.000 0.271 262 R C -2.478 173.643 176.300 -0.299 0.000 0.996 262 R CA -1.963 53.879 56.100 -0.430 0.000 0.977 262 R CB 1.362 31.153 30.300 -0.848 0.000 1.168 262 R HN 0.266 nan 8.270 nan 0.000 0.482 263 P HA 0.158 nan 4.420 nan 0.000 0.277 263 P C -0.595 176.748 177.300 0.070 0.000 1.240 263 P CA -0.434 62.662 63.100 -0.007 0.000 0.798 263 P CB 0.524 32.235 31.700 0.018 0.000 0.979 264 A N 2.542 125.401 122.820 0.064 0.000 2.531 264 A HA 0.021 4.333 4.320 -0.013 0.000 0.236 264 A C 0.673 178.224 177.584 -0.055 0.000 1.062 264 A CA 0.332 52.324 52.037 -0.075 0.000 0.760 264 A CB -1.048 17.855 19.000 -0.162 0.000 0.995 264 A HN 0.832 nan 8.150 nan 0.000 0.501 265 H N -0.727 118.374 119.070 0.051 0.000 2.936 265 H HA -0.141 4.408 4.556 -0.012 0.000 0.276 265 H C 0.129 175.483 175.328 0.042 0.000 1.216 265 H CA 0.954 57.009 56.048 0.011 0.000 1.132 265 H CB -1.697 28.057 29.762 -0.013 0.000 1.303 265 H HN 0.916 nan 8.280 nan 0.000 0.370 266 D N 1.539 122.027 120.400 0.147 0.000 2.525 266 D HA -0.032 4.600 4.640 -0.013 0.000 0.235 266 D C 1.253 177.600 176.300 0.079 0.000 1.137 266 D CA 0.391 54.461 54.000 0.117 0.000 0.868 266 D CB 0.695 41.587 40.800 0.153 0.000 1.180 266 D HN 0.458 nan 8.370 nan 0.000 0.465 267 E N 1.679 121.911 120.200 0.054 0.000 2.358 267 E HA -0.129 4.213 4.350 -0.013 0.000 0.195 267 E C 0.110 176.726 176.600 0.028 0.000 1.010 267 E CA 0.386 56.807 56.400 0.036 0.000 0.856 267 E CB 0.246 29.962 29.700 0.026 0.000 0.795 267 E HN 0.371 nan 8.360 nan 0.000 0.504 268 D N 0.332 120.750 120.400 0.030 0.000 2.639 268 D HA 0.217 4.849 4.640 -0.013 0.000 0.233 268 D C -0.544 175.752 176.300 -0.007 0.000 1.161 268 D CA -0.373 53.651 54.000 0.040 0.000 1.003 268 D CB 0.236 41.058 40.800 0.037 0.000 1.034 268 D HN -0.028 nan 8.370 nan 0.000 0.514 269 A N 1.785 124.554 122.820 -0.084 0.000 2.663 269 A HA 0.572 4.885 4.320 -0.013 0.000 0.273 269 A C 1.291 178.714 177.584 -0.268 0.000 0.932 269 A CA -0.165 51.681 52.037 -0.318 0.000 1.055 269 A CB -0.249 18.629 19.000 -0.204 0.000 1.206 269 A HN 0.636 nan 8.150 nan 0.000 0.485 270 G N -0.683 108.096 108.800 -0.035 0.000 2.321 270 G HA2 0.094 4.046 3.960 -0.013 0.000 0.287 270 G HA3 0.094 4.046 3.960 -0.013 0.000 0.287 270 G C 1.590 176.619 174.900 0.214 0.000 1.018 270 G CA 1.212 46.438 45.100 0.210 0.000 0.855 270 G HN 2.293 nan 8.290 nan 0.000 0.507 271 G N -2.163 106.697 108.800 0.101 0.000 2.176 271 G HA2 -0.221 3.731 3.960 -0.013 0.000 0.253 271 G HA3 -0.221 3.731 3.960 -0.013 0.000 0.253 271 G C 0.500 175.443 174.900 0.072 0.000 0.979 271 G CA 0.562 45.714 45.100 0.086 0.000 0.641 271 G HN 1.300 nan 8.290 nan 0.000 0.530 272 L N 0.417 121.661 121.223 0.035 0.000 2.439 272 L HA 0.612 4.944 4.340 -0.013 0.000 0.261 272 L C 0.029 176.861 176.870 -0.063 0.000 1.153 272 L CA -0.674 54.153 54.840 -0.021 0.000 0.808 272 L CB 0.941 42.940 42.059 -0.101 0.000 1.126 272 L HN 0.107 nan 8.230 nan 0.000 0.460 273 D N 2.346 122.706 120.400 -0.066 0.000 2.461 273 D HA 0.288 4.920 4.640 -0.013 0.000 0.240 273 D C -0.641 175.565 176.300 -0.156 0.000 1.094 273 D CA -0.426 53.545 54.000 -0.049 0.000 0.868 273 D CB 0.804 41.620 40.800 0.025 0.000 1.062 273 D HN 0.161 nan 8.370 nan 0.000 0.530 274 M N 5.191 124.619 119.600 -0.287 0.000 2.146 274 M HA 0.239 4.711 4.480 -0.013 0.000 0.357 274 M C -1.584 174.376 176.300 -0.566 0.000 1.261 274 M CA -2.374 52.644 55.300 -0.470 0.000 1.106 274 M CB 1.131 33.200 32.600 -0.885 0.000 1.612 274 M HN 0.235 nan 8.290 nan 0.000 0.470 275 P HA -0.061 nan 4.420 nan 0.000 0.220 275 P C -0.528 176.134 177.300 -1.063 0.000 1.152 275 P CA 1.466 64.039 63.100 -0.878 0.000 0.812 275 P CB 0.217 31.332 31.700 -0.974 0.000 0.792 276 Y N -1.517 118.688 120.300 -0.157 0.000 2.630 276 Y HA 0.567 5.115 4.550 -0.004 0.000 0.337 276 Y C -2.287 173.655 175.900 0.070 0.000 1.051 276 Y CA -3.453 54.618 58.100 -0.049 0.000 1.121 276 Y CB -0.570 37.888 38.460 -0.002 0.000 1.299 276 Y HN -0.336 nan 8.280 nan 0.000 0.498 277 P HA 0.092 nan 4.420 nan 0.000 0.266 277 P C -1.451 175.999 177.300 0.251 0.000 1.195 277 P CA 0.485 63.697 63.100 0.186 0.000 0.768 277 P CB 0.112 31.868 31.700 0.093 0.000 0.838 278 Y N -0.869 119.449 120.300 0.030 0.000 2.689 278 Y HA 0.577 5.117 4.550 -0.016 0.000 0.333 278 Y C -1.177 174.754 175.900 0.051 0.000 1.208 278 Y CA -1.455 56.670 58.100 0.041 0.000 1.055 278 Y CB 0.936 39.412 38.460 0.026 0.000 1.304 278 Y HN 0.011 nan 8.280 nan 0.000 0.455 279 K N 1.366 121.847 120.400 0.136 0.000 2.130 279 K HA 0.624 4.936 4.320 -0.013 0.000 0.268 279 K C -1.003 175.722 176.600 0.208 0.000 0.983 279 K CA -0.679 55.671 56.287 0.104 0.000 0.893 279 K CB 1.878 34.502 32.500 0.206 0.000 1.066 279 K HN 0.721 nan 8.250 nan 0.000 0.450 280 S N 0.426 116.190 115.700 0.105 0.000 2.571 280 S HA 0.663 5.125 4.470 -0.013 0.000 0.284 280 S C -1.680 172.948 174.600 0.047 0.000 1.128 280 S CA -0.603 57.697 58.200 0.166 0.000 0.970 280 S CB 1.297 64.594 63.200 0.161 0.000 1.039 280 S HN 0.646 nan 8.310 nan 0.000 0.485 281 A N 3.577 126.374 122.820 -0.037 0.000 2.343 281 A HA 0.709 5.021 4.320 -0.013 0.000 0.308 281 A C -1.694 175.870 177.584 -0.033 0.000 1.092 281 A CA -0.457 51.424 52.037 -0.260 0.000 0.751 281 A CB 0.847 19.268 19.000 -0.965 0.000 1.203 281 A HN 0.853 nan 8.150 nan 0.000 0.452 282 Y N 2.181 122.351 120.300 -0.215 0.000 2.341 282 Y HA 0.644 5.185 4.550 -0.014 0.000 0.338 282 Y C -1.606 174.129 175.900 -0.276 0.000 0.965 282 Y CA -0.914 56.906 58.100 -0.467 0.000 1.108 282 Y CB 1.373 39.498 38.460 -0.558 0.000 1.180 282 Y HN 0.666 nan 8.280 nan 0.000 0.458 283 Y N 4.322 123.979 120.300 -1.073 0.000 2.433 283 Y HA 0.402 4.944 4.550 -0.013 0.000 0.337 283 Y C -1.238 174.104 175.900 -0.930 0.000 1.026 283 Y CA -0.965 56.614 58.100 -0.867 0.000 1.037 283 Y CB 1.652 39.660 38.460 -0.753 0.000 1.245 283 Y HN 0.633 nan 8.280 nan 0.000 0.443 284 E N 6.047 125.546 120.200 -1.168 0.000 2.092 284 E HA 0.256 4.598 4.350 -0.013 0.000 0.271 284 E C -1.394 174.810 176.600 -0.659 0.000 0.919 284 E CA -0.567 55.416 56.400 -0.695 0.000 0.760 284 E CB 1.118 30.556 29.700 -0.437 0.000 1.106 284 E HN 0.361 nan 8.360 nan 0.000 0.408 285 F N 1.655 121.542 119.950 -0.105 0.000 2.399 285 F HA 0.207 4.726 4.527 -0.015 0.000 0.342 285 F C 0.372 176.127 175.800 -0.076 0.000 1.106 285 F CA -0.611 57.366 58.000 -0.039 0.000 1.196 285 F CB 0.895 39.859 39.000 -0.061 0.000 1.163 285 F HN 0.118 nan 8.300 nan 0.000 0.547 286 V N 4.962 124.961 119.914 0.142 0.000 2.407 286 V HA 0.382 4.494 4.120 -0.013 0.000 0.291 286 V C -0.094 176.051 176.094 0.084 0.000 1.018 286 V CA -0.809 61.530 62.300 0.065 0.000 0.842 286 V CB 1.452 33.287 31.823 0.021 0.000 0.996 286 V HN 0.699 nan 8.190 nan 0.000 0.426 287 M N 3.289 122.917 119.600 0.047 0.000 2.478 287 M HA 0.530 5.002 4.480 -0.013 0.000 0.327 287 M C -0.154 176.266 176.300 0.201 0.000 1.187 287 M CA -0.502 54.843 55.300 0.074 0.000 1.022 287 M CB 1.872 34.429 32.600 -0.071 0.000 1.629 287 M HN 0.545 nan 8.290 nan 0.000 0.461 288 E N 1.333 121.670 120.200 0.229 0.000 2.197 288 E HA 0.480 4.822 4.350 -0.013 0.000 0.281 288 E C -0.560 176.181 176.600 0.235 0.000 0.995 288 E CA -0.501 56.023 56.400 0.207 0.000 0.808 288 E CB 1.788 31.564 29.700 0.125 0.000 1.093 288 E HN 0.758 nan 8.360 nan 0.000 0.394 289 A N 3.231 126.113 122.820 0.104 0.000 2.492 289 A HA 0.018 4.330 4.320 -0.013 0.000 0.236 289 A C 0.342 177.864 177.584 -0.104 0.000 1.078 289 A CA 0.401 52.339 52.037 -0.164 0.000 0.773 289 A CB 0.403 19.309 19.000 -0.156 0.000 1.023 289 A HN 0.731 nan 8.150 nan 0.000 0.504 290 E N 0.000 120.099 120.200 -0.168 0.000 2.725 290 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 290 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 290 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440