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 2r87_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 K N 2.139 122.540 120.400 0.002 0.000 1.991 2 K HA 0.262 4.583 4.320 0.001 0.000 0.207 2 K C -0.407 176.241 176.600 0.081 0.000 1.045 2 K CA 1.300 57.609 56.287 0.038 0.000 0.937 2 K CB -0.001 32.520 32.500 0.035 0.000 0.720 2 K HN 0.532 nan 8.250 nan 0.000 0.438 3 V N 3.481 123.471 119.914 0.127 0.000 2.617 3 V HA -0.012 4.108 4.120 0.001 0.000 0.304 3 V C 0.418 176.682 176.094 0.283 0.000 1.040 3 V CA 0.448 62.866 62.300 0.197 0.000 1.149 3 V CB 0.408 32.390 31.823 0.266 0.000 0.914 3 V HN 0.322 nan 8.190 nan 0.000 0.487 4 R N 4.525 125.137 120.500 0.187 0.000 2.604 4 R HA 0.608 4.948 4.340 0.001 0.000 0.287 4 R C -0.749 175.595 176.300 0.074 0.000 0.970 4 R CA -0.828 55.382 56.100 0.183 0.000 0.946 4 R CB 1.886 32.252 30.300 0.110 0.000 1.127 4 R HN 0.574 nan 8.270 nan 0.000 0.473 5 I N 2.152 122.723 120.570 0.002 0.000 2.325 5 I HA 0.299 4.470 4.170 0.001 0.000 0.291 5 I C 0.030 176.123 176.117 -0.039 0.000 1.019 5 I CA -0.208 61.008 61.300 -0.140 0.000 1.302 5 I CB 1.538 39.319 38.000 -0.364 0.000 1.401 5 I HN 0.609 nan 8.210 nan 0.000 0.485 6 A N 4.698 127.510 122.820 -0.013 0.000 2.355 6 A HA 0.858 5.179 4.320 0.001 0.000 0.324 6 A C -0.413 177.187 177.584 0.027 0.000 1.117 6 A CA -0.474 51.610 52.037 0.078 0.000 0.785 6 A CB 1.955 21.069 19.000 0.190 0.000 1.254 6 A HN 0.577 nan 8.150 nan 0.000 0.453 7 T N -0.161 114.350 114.554 -0.071 0.000 2.889 7 T HA 0.466 4.817 4.350 0.001 0.000 0.315 7 T C -1.579 172.596 174.700 -0.875 0.000 1.291 7 T CA -0.294 61.611 62.100 -0.325 0.000 1.028 7 T CB 0.772 69.491 68.868 -0.249 0.000 1.235 7 T HN 0.642 nan 8.240 nan 0.000 0.491 8 Y N 3.061 122.755 120.300 -1.011 0.000 2.511 8 Y HA 0.452 5.003 4.550 0.001 0.000 0.332 8 Y C 0.726 176.249 175.900 -0.628 0.000 1.177 8 Y CA -0.077 57.410 58.100 -1.022 0.000 1.422 8 Y CB 0.516 38.814 38.460 -0.270 0.000 1.271 8 Y HN 0.705 nan 8.280 nan 0.000 0.550 9 A N 5.300 127.397 122.820 -1.205 0.000 3.052 9 A HA 0.422 4.742 4.320 0.001 0.000 0.266 9 A C 0.144 177.481 177.584 -0.410 0.000 1.855 9 A CA 0.771 52.262 52.037 -0.911 0.000 1.473 9 A CB -0.848 17.655 19.000 -0.829 0.000 1.038 9 A HN 0.561 nan 8.150 nan 0.000 0.619 10 S N -0.930 114.712 115.700 -0.096 0.000 2.615 10 S HA 0.521 4.992 4.470 0.001 0.000 0.268 10 S C 0.337 175.095 174.600 0.264 0.000 1.146 10 S CA 0.339 58.640 58.200 0.170 0.000 0.818 10 S CB 0.625 63.963 63.200 0.230 0.000 1.111 10 S HN 0.990 nan 8.310 nan 0.000 0.465 11 H N 0.760 119.910 119.070 0.134 0.000 4.988 11 H HA -0.230 4.326 4.556 0.001 0.000 0.062 11 H C 0.414 175.775 175.328 0.055 0.000 0.573 11 H CA 3.027 59.135 56.048 0.100 0.000 0.989 11 H CB -1.699 28.136 29.762 0.122 0.000 0.461 11 H HN 1.202 nan 8.280 nan 0.000 0.781 12 S N -0.852 114.913 115.700 0.108 0.000 3.004 12 S HA 0.615 5.085 4.470 0.001 0.000 0.244 12 S C 1.257 175.889 174.600 0.053 0.000 0.870 12 S CA 0.734 58.947 58.200 0.021 0.000 1.267 12 S CB 0.093 63.334 63.200 0.069 0.000 1.208 12 S HN 0.722 nan 8.310 nan 0.000 0.624 13 A N 2.313 125.189 122.820 0.093 0.000 1.972 13 A HA 0.176 4.497 4.320 0.001 0.000 0.219 13 A C 1.979 179.642 177.584 0.132 0.000 1.169 13 A CA 1.358 53.430 52.037 0.058 0.000 0.635 13 A CB -0.765 18.193 19.000 -0.071 0.000 0.810 13 A HN 0.546 nan 8.150 nan 0.000 0.446 14 L N -0.932 120.400 121.223 0.183 0.000 1.989 14 L HA -0.276 4.064 4.340 0.001 0.000 0.211 14 L C 2.949 179.815 176.870 -0.006 0.000 1.071 14 L CA 2.047 56.926 54.840 0.065 0.000 0.749 14 L CB -0.579 41.380 42.059 -0.167 0.000 0.890 14 L HN 0.586 nan 8.230 nan 0.000 0.431 15 Q N 0.441 120.217 119.800 -0.041 0.000 2.084 15 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 15 Q C 2.328 178.308 176.000 -0.033 0.000 0.978 15 Q CA 1.732 57.508 55.803 -0.045 0.000 0.844 15 Q CB -0.067 28.640 28.738 -0.053 0.000 0.898 15 Q HN 0.525 nan 8.270 nan 0.000 0.426 16 I N 0.536 121.089 120.570 -0.027 0.000 2.226 16 I HA -0.303 3.868 4.170 0.001 0.000 0.245 16 I C 2.153 178.236 176.117 -0.056 0.000 1.100 16 I CA 0.943 62.211 61.300 -0.054 0.000 1.374 16 I CB -0.110 37.852 38.000 -0.063 0.000 1.057 16 I HN 0.258 nan 8.210 nan 0.000 0.413 17 L N 0.052 121.267 121.223 -0.014 0.000 2.209 17 L HA -0.112 4.228 4.340 0.001 0.000 0.207 17 L C 2.500 179.391 176.870 0.034 0.000 1.094 17 L CA 0.686 55.533 54.840 0.013 0.000 0.790 17 L CB -0.480 41.613 42.059 0.056 0.000 0.932 17 L HN 0.133 nan 8.230 nan 0.000 0.447 18 K N 1.119 121.538 120.400 0.032 0.000 2.057 18 K HA -0.085 4.235 4.320 0.001 0.000 0.206 18 K C 1.930 178.537 176.600 0.011 0.000 1.050 18 K CA 1.574 57.881 56.287 0.032 0.000 0.935 18 K CB -0.722 31.793 32.500 0.025 0.000 0.715 18 K HN 0.171 nan 8.250 nan 0.000 0.439 19 G N -0.012 108.776 108.800 -0.020 0.000 2.418 19 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 19 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 19 G C 1.647 176.535 174.900 -0.020 0.000 1.158 19 G CA 1.033 46.106 45.100 -0.046 0.000 0.771 19 G HN 0.444 nan 8.290 nan 0.000 0.545 20 A N 0.768 123.572 122.820 -0.025 0.000 1.883 20 A HA -0.055 4.266 4.320 0.001 0.000 0.217 20 A C 2.257 179.954 177.584 0.189 0.000 1.186 20 A CA 2.316 54.368 52.037 0.025 0.000 0.624 20 A CB -0.432 18.526 19.000 -0.070 0.000 0.822 20 A HN 0.344 nan 8.150 nan 0.000 0.444 21 K N -0.142 120.325 120.400 0.113 0.000 2.063 21 K HA -0.159 4.162 4.320 0.001 0.000 0.208 21 K C 1.402 178.049 176.600 0.077 0.000 1.048 21 K CA 1.710 58.059 56.287 0.103 0.000 0.928 21 K CB -0.215 32.330 32.500 0.074 0.000 0.713 21 K HN 0.427 nan 8.250 nan 0.000 0.442 22 D N 0.409 120.841 120.400 0.053 0.000 2.263 22 D HA -0.124 4.516 4.640 0.001 0.000 0.208 22 D C 0.971 177.287 176.300 0.026 0.000 0.971 22 D CA 0.925 54.939 54.000 0.024 0.000 0.867 22 D CB 0.093 40.888 40.800 -0.008 0.000 0.929 22 D HN 0.213 nan 8.370 nan 0.000 0.492 23 E N -0.727 119.523 120.200 0.082 0.000 2.476 23 E HA 0.238 4.589 4.350 0.001 0.000 0.196 23 E C 1.177 177.768 176.600 -0.014 0.000 1.029 23 E CA 0.084 56.536 56.400 0.086 0.000 0.896 23 E CB 0.659 30.490 29.700 0.218 0.000 1.012 23 E HN 0.247 nan 8.360 nan 0.000 0.475 24 G N 1.139 109.935 108.800 -0.008 0.000 2.132 24 G HA2 -0.271 3.690 3.960 0.001 0.000 0.234 24 G HA3 -0.271 3.690 3.960 0.001 0.000 0.234 24 G C -0.028 174.765 174.900 -0.179 0.000 0.989 24 G CA -0.224 44.809 45.100 -0.112 0.000 0.676 24 G HN 0.182 nan 8.290 nan 0.000 0.522 25 F N 1.325 121.275 119.950 0.000 0.000 2.379 25 F HA 0.518 5.046 4.527 0.001 0.000 0.332 25 F C 1.101 176.920 175.800 0.032 0.000 1.096 25 F CA -0.624 57.384 58.000 0.013 0.000 1.105 25 F CB 0.800 39.800 39.000 0.001 0.000 1.189 25 F HN 0.057 nan 8.300 nan 0.000 0.515 26 E N 0.628 120.975 120.200 0.244 0.000 2.373 26 E HA 0.297 4.648 4.350 0.001 0.000 0.263 26 E C -0.456 176.278 176.600 0.223 0.000 1.073 26 E CA -0.338 56.188 56.400 0.210 0.000 0.894 26 E CB 1.058 30.887 29.700 0.215 0.000 1.008 26 E HN 0.602 nan 8.360 nan 0.000 0.420 27 T N -0.564 114.113 114.554 0.205 0.000 2.863 27 T HA 0.677 5.028 4.350 0.001 0.000 0.285 27 T C -0.205 174.620 174.700 0.209 0.000 1.009 27 T CA -0.799 61.398 62.100 0.163 0.000 0.989 27 T CB 0.689 69.629 68.868 0.120 0.000 1.004 27 T HN 0.270 nan 8.240 nan 0.000 0.455 28 I N 1.818 122.473 120.570 0.142 0.000 2.447 28 I HA 0.638 4.808 4.170 0.001 0.000 0.287 28 I C -0.073 176.063 176.117 0.032 0.000 1.023 28 I CA -1.154 60.233 61.300 0.145 0.000 1.083 28 I CB 1.861 39.936 38.000 0.125 0.000 1.245 28 I HN 0.940 nan 8.210 nan 0.000 0.434 29 A N 6.719 129.493 122.820 -0.077 0.000 2.318 29 A HA 0.895 5.216 4.320 0.001 0.000 0.324 29 A C -0.940 176.247 177.584 -0.660 0.000 1.170 29 A CA -0.389 51.397 52.037 -0.419 0.000 0.810 29 A CB 0.634 19.335 19.000 -0.498 0.000 1.198 29 A HN 0.624 nan 8.150 nan 0.000 0.484 30 F N 0.640 120.177 119.950 -0.687 0.000 2.547 30 F HA 0.905 5.432 4.527 0.001 0.000 0.316 30 F C 0.298 175.695 175.800 -0.672 0.000 1.121 30 F CA -0.147 57.455 58.000 -0.663 0.000 0.911 30 F CB 1.467 40.321 39.000 -0.243 0.000 1.179 30 F HN 1.043 nan 8.300 nan 0.000 0.443 31 G N 0.844 109.365 108.800 -0.465 0.000 2.552 31 G HA2 0.341 4.301 3.960 0.001 0.000 0.137 31 G HA3 0.341 4.301 3.960 0.001 0.000 0.137 31 G C -1.522 173.394 174.900 0.027 0.000 1.135 31 G CA -0.250 44.623 45.100 -0.379 0.000 1.047 31 G HN 0.867 nan 8.290 nan 0.000 0.501 32 S N -0.131 115.621 115.700 0.088 0.000 2.584 32 S HA 0.443 4.914 4.470 0.001 0.000 0.273 32 S C 1.931 176.702 174.600 0.285 0.000 1.311 32 S CA 0.820 59.133 58.200 0.188 0.000 1.034 32 S CB 1.204 64.488 63.200 0.139 0.000 0.939 32 S HN 1.675 nan 8.310 nan 0.000 0.513 33 S N 4.077 119.902 115.700 0.208 0.000 2.419 33 S HA -0.128 4.342 4.470 0.001 0.000 0.233 33 S C 1.721 176.337 174.600 0.028 0.000 1.016 33 S CA 1.124 59.395 58.200 0.118 0.000 0.974 33 S CB -0.443 62.815 63.200 0.096 0.000 0.786 33 S HN 0.836 nan 8.310 nan 0.000 0.492 34 K N 1.313 121.753 120.400 0.066 0.000 2.209 34 K HA -0.063 4.257 4.320 0.001 0.000 0.204 34 K C 1.867 178.492 176.600 0.043 0.000 1.048 34 K CA 1.631 57.948 56.287 0.049 0.000 0.940 34 K CB -0.278 32.263 32.500 0.067 0.000 0.729 34 K HN 0.523 nan 8.250 nan 0.000 0.451 35 V N -2.154 117.812 119.914 0.086 0.000 3.608 35 V HA 0.071 4.191 4.120 0.001 0.000 0.269 35 V C 1.965 178.094 176.094 0.058 0.000 1.245 35 V CA 0.515 62.899 62.300 0.140 0.000 1.138 35 V CB -0.163 31.848 31.823 0.313 0.000 0.841 35 V HN 0.176 nan 8.190 nan 0.000 0.451 36 K N 1.571 121.776 120.400 -0.325 0.000 2.059 36 K HA -0.166 4.155 4.320 0.001 0.000 0.212 36 K C -0.207 176.207 176.600 -0.310 0.000 1.050 36 K CA 2.451 58.208 56.287 -0.883 0.000 0.927 36 K CB -1.195 30.693 32.500 -1.020 0.000 0.714 36 K HN 0.474 nan 8.250 nan 0.000 0.447 37 P HA -0.162 nan 4.420 nan 0.000 0.218 37 P C 1.252 178.620 177.300 0.113 0.000 1.148 37 P CA 0.859 63.953 63.100 -0.011 0.000 0.822 37 P CB 0.018 31.780 31.700 0.104 0.000 0.784 38 L N -1.647 119.623 121.223 0.079 0.000 2.042 38 L HA -0.159 4.181 4.340 0.001 0.000 0.210 38 L C 1.851 178.676 176.870 -0.074 0.000 1.076 38 L CA 1.957 56.791 54.840 -0.009 0.000 0.749 38 L CB -1.100 40.767 42.059 -0.320 0.000 0.893 38 L HN -0.017 nan 8.230 nan 0.000 0.432 39 Y N -1.901 118.497 120.300 0.164 0.000 2.482 39 Y HA 0.084 4.634 4.550 0.001 0.000 0.270 39 Y C 1.973 177.954 175.900 0.135 0.000 1.152 39 Y CA 0.670 58.885 58.100 0.192 0.000 1.292 39 Y CB -0.163 38.468 38.460 0.285 0.000 1.070 39 Y HN 0.342 nan 8.280 nan 0.000 0.528 40 T N -4.574 110.067 114.554 0.145 0.000 3.010 40 T HA 0.161 4.512 4.350 0.001 0.000 0.253 40 T C 1.419 176.093 174.700 -0.043 0.000 0.939 40 T CA -0.112 62.022 62.100 0.056 0.000 0.910 40 T CB 0.266 69.142 68.868 0.012 0.000 1.226 40 T HN 0.085 nan 8.240 nan 0.000 0.508 41 K N -0.234 120.098 120.400 -0.114 0.000 2.267 41 K HA 0.243 4.564 4.320 0.001 0.000 0.213 41 K C 1.640 178.020 176.600 -0.367 0.000 1.060 41 K CA 0.093 56.202 56.287 -0.297 0.000 0.935 41 K CB 0.076 32.283 32.500 -0.489 0.000 1.096 41 K HN 0.273 nan 8.250 nan 0.000 0.468 42 Y N -0.274 119.902 120.300 -0.207 0.000 2.220 42 Y HA 0.007 4.558 4.550 0.001 0.000 0.291 42 Y C 0.425 175.897 175.900 -0.714 0.000 1.129 42 Y CA 0.814 58.641 58.100 -0.456 0.000 1.161 42 Y CB 0.263 38.429 38.460 -0.491 0.000 0.997 42 Y HN -0.067 nan 8.280 nan 0.000 0.522 43 F N 1.336 121.325 119.950 0.066 0.000 2.564 43 F HA 0.349 4.876 4.527 0.000 0.000 0.368 43 F C -2.551 173.270 175.800 0.035 0.000 1.127 43 F CA -2.945 55.070 58.000 0.025 0.000 1.170 43 F CB 0.941 39.935 39.000 -0.009 0.000 1.397 43 F HN -0.217 nan 8.300 nan 0.000 0.493 44 P HA 0.016 nan 4.420 nan 0.000 0.256 44 P C 0.673 178.052 177.300 0.132 0.000 1.688 44 P CA 0.369 63.529 63.100 0.100 0.000 1.162 44 P CB 0.627 32.344 31.700 0.028 0.000 1.870 45 V N -0.164 119.862 119.914 0.187 0.000 3.604 45 V HA 0.536 4.657 4.120 0.001 0.000 0.277 45 V C 0.742 176.935 176.094 0.165 0.000 1.399 45 V CA 0.155 62.557 62.300 0.170 0.000 1.034 45 V CB -0.069 31.866 31.823 0.186 0.000 0.824 45 V HN 0.293 nan 8.190 nan 0.000 0.439 46 A N 0.699 123.639 122.820 0.200 0.000 2.271 46 A HA 0.599 4.920 4.320 0.001 0.000 0.317 46 A C 0.495 178.162 177.584 0.137 0.000 1.245 46 A CA -0.239 51.911 52.037 0.190 0.000 0.857 46 A CB 0.648 19.808 19.000 0.268 0.000 1.175 46 A HN 0.243 nan 8.150 nan 0.000 0.512 47 D N 0.718 121.178 120.400 0.100 0.000 2.183 47 D HA -0.007 4.633 4.640 0.001 0.000 0.203 47 D C -0.521 175.642 176.300 -0.227 0.000 0.969 47 D CA 1.923 55.891 54.000 -0.053 0.000 0.842 47 D CB 0.084 40.867 40.800 -0.029 0.000 0.957 47 D HN 0.643 nan 8.370 nan 0.000 0.484 48 Y N -0.917 119.448 120.300 0.108 0.000 2.391 48 Y HA 0.374 4.924 4.550 0.001 0.000 0.341 48 Y C -0.835 175.159 175.900 0.156 0.000 0.965 48 Y CA -1.067 57.102 58.100 0.114 0.000 1.067 48 Y CB 1.710 40.213 38.460 0.073 0.000 1.199 48 Y HN -0.291 nan 8.280 nan 0.000 0.450 49 F N 4.943 125.000 119.950 0.179 0.000 2.460 49 F HA 0.648 5.175 4.527 0.001 0.000 0.341 49 F C -1.074 174.807 175.800 0.134 0.000 1.130 49 F CA -0.923 57.154 58.000 0.128 0.000 0.962 49 F CB 0.592 39.646 39.000 0.090 0.000 1.171 49 F HN 0.322 nan 8.300 nan 0.000 0.436 50 I N 5.506 126.045 120.570 -0.052 0.000 2.321 50 I HA 0.224 4.395 4.170 0.001 0.000 0.291 50 I C -0.153 175.992 176.117 0.046 0.000 0.998 50 I CA -0.460 60.875 61.300 0.059 0.000 1.227 50 I CB 1.549 39.558 38.000 0.014 0.000 1.368 50 I HN 0.544 nan 8.210 nan 0.000 0.466 51 E N 6.351 126.683 120.200 0.221 0.000 2.261 51 E HA 0.198 4.549 4.350 0.001 0.000 0.308 51 E C -0.655 176.040 176.600 0.158 0.000 1.400 51 E CA 0.051 56.603 56.400 0.255 0.000 1.542 51 E CB 0.138 30.002 29.700 0.273 0.000 1.369 51 E HN 0.539 nan 8.360 nan 0.000 0.493 52 E N 0.211 120.490 120.200 0.132 0.000 2.383 52 E HA 0.150 4.501 4.350 0.001 0.000 0.275 52 E C 0.215 176.958 176.600 0.238 0.000 0.918 52 E CA -0.583 55.899 56.400 0.137 0.000 0.764 52 E CB 1.703 31.439 29.700 0.061 0.000 1.252 52 E HN -0.039 nan 8.360 nan 0.000 0.449 53 K N 0.874 121.437 120.400 0.273 0.000 2.025 53 K HA -0.100 4.221 4.320 0.001 0.000 0.207 53 K C -0.024 176.920 176.600 0.574 0.000 1.049 53 K CA 1.411 57.958 56.287 0.434 0.000 0.933 53 K CB 0.162 32.852 32.500 0.316 0.000 0.714 53 K HN 0.434 nan 8.250 nan 0.000 0.438 54 Y N 0.883 121.277 120.300 0.157 0.000 2.422 54 Y HA 0.308 4.859 4.550 0.001 0.000 0.344 54 Y C -2.777 173.042 175.900 -0.135 0.000 1.097 54 Y CA -3.016 55.070 58.100 -0.023 0.000 1.307 54 Y CB 1.359 39.845 38.460 0.043 0.000 1.102 54 Y HN -0.007 nan 8.280 nan 0.000 0.520 55 P HA 0.164 nan 4.420 nan 0.000 0.231 55 P C 0.560 177.473 177.300 -0.645 0.000 1.811 55 P CA 0.223 63.036 63.100 -0.477 0.000 1.051 55 P CB 0.865 32.385 31.700 -0.300 0.000 1.951 56 E N 1.955 121.620 120.200 -0.892 0.000 2.070 56 E HA -0.261 4.089 4.350 0.001 0.000 0.197 56 E C 1.667 178.071 176.600 -0.328 0.000 1.004 56 E CA 1.330 57.301 56.400 -0.715 0.000 0.805 56 E CB 0.049 29.396 29.700 -0.588 0.000 0.744 56 E HN 0.455 nan 8.360 nan 0.000 0.451 57 E N 0.359 120.410 120.200 -0.248 0.000 2.023 57 E HA -0.293 4.057 4.350 0.001 0.000 0.196 57 E C 2.127 178.641 176.600 -0.142 0.000 1.003 57 E CA 1.627 57.937 56.400 -0.150 0.000 0.809 57 E CB -0.128 29.505 29.700 -0.113 0.000 0.755 57 E HN 0.325 nan 8.360 nan 0.000 0.449 58 E N 0.131 120.233 120.200 -0.164 0.000 2.077 58 E HA -0.192 4.159 4.350 0.001 0.000 0.193 58 E C 2.368 178.865 176.600 -0.171 0.000 0.989 58 E CA 0.967 57.276 56.400 -0.152 0.000 0.800 58 E CB -0.065 29.550 29.700 -0.142 0.000 0.746 58 E HN 0.316 nan 8.360 nan 0.000 0.452 59 L N 0.528 121.628 121.223 -0.204 0.000 2.012 59 L HA -0.241 4.100 4.340 0.001 0.000 0.210 59 L C 2.610 179.420 176.870 -0.101 0.000 1.073 59 L CA 1.016 55.756 54.840 -0.166 0.000 0.748 59 L CB -0.422 41.520 42.059 -0.196 0.000 0.891 59 L HN 0.262 nan 8.230 nan 0.000 0.431 60 L N -0.457 120.711 121.223 -0.092 0.000 2.046 60 L HA -0.229 4.112 4.340 0.001 0.000 0.208 60 L C 2.394 179.234 176.870 -0.051 0.000 1.077 60 L CA 1.096 55.907 54.840 -0.049 0.000 0.747 60 L CB -0.614 41.421 42.059 -0.041 0.000 0.896 60 L HN 0.365 nan 8.230 nan 0.000 0.432 61 N N 0.108 118.764 118.700 -0.073 0.000 2.289 61 N HA -0.111 4.630 4.740 0.001 0.000 0.184 61 N C 1.552 177.011 175.510 -0.084 0.000 1.016 61 N CA 1.131 54.139 53.050 -0.069 0.000 0.872 61 N CB -0.014 38.428 38.487 -0.075 0.000 0.973 61 N HN 0.347 nan 8.380 nan 0.000 0.433 62 L N 0.824 121.975 121.223 -0.119 0.000 2.653 62 L HA 0.147 4.488 4.340 0.001 0.000 0.231 62 L C -0.101 176.725 176.870 -0.073 0.000 1.153 62 L CA -0.054 54.694 54.840 -0.153 0.000 0.933 62 L CB -0.199 41.687 42.059 -0.288 0.000 1.175 62 L HN 0.068 nan 8.230 nan 0.000 0.473 63 N N 0.028 118.707 118.700 -0.034 0.000 2.735 63 N HA -0.178 4.562 4.740 0.001 0.000 0.248 63 N C 0.307 175.834 175.510 0.028 0.000 1.083 63 N CA 0.898 53.953 53.050 0.009 0.000 0.703 63 N CB -1.133 37.370 38.487 0.027 0.000 1.005 63 N HN 0.389 nan 8.380 nan 0.000 0.550 64 A N -0.192 122.634 122.820 0.009 0.000 2.407 64 A HA 0.538 4.859 4.320 0.001 0.000 0.248 64 A C 0.555 178.171 177.584 0.054 0.000 1.082 64 A CA -0.140 51.913 52.037 0.026 0.000 0.785 64 A CB 0.976 19.979 19.000 0.005 0.000 1.020 64 A HN 0.083 nan 8.150 nan 0.000 0.489 65 V N 2.996 122.939 119.914 0.048 0.000 2.448 65 V HA 0.283 4.404 4.120 0.001 0.000 0.295 65 V C -0.184 175.928 176.094 0.030 0.000 1.025 65 V CA -0.543 61.792 62.300 0.058 0.000 0.859 65 V CB 1.722 33.575 31.823 0.049 0.000 0.988 65 V HN 0.640 nan 8.190 nan 0.000 0.431 66 V N 6.107 126.053 119.914 0.053 0.000 2.408 66 V HA 0.216 4.336 4.120 0.001 0.000 0.267 66 V C 0.172 176.174 176.094 -0.153 0.000 1.047 66 V CA -0.302 61.986 62.300 -0.021 0.000 0.937 66 V CB 1.525 33.355 31.823 0.012 0.000 0.999 66 V HN 0.609 nan 8.190 nan 0.000 0.472 67 V N 9.441 129.245 119.914 -0.183 0.000 2.389 67 V HA 0.241 4.362 4.120 0.001 0.000 0.264 67 V C -1.815 174.085 176.094 -0.324 0.000 1.049 67 V CA -1.598 60.586 62.300 -0.194 0.000 0.932 67 V CB 1.252 32.967 31.823 -0.181 0.000 1.011 67 V HN 0.749 nan 8.190 nan 0.000 0.475 68 P HA 0.159 nan 4.420 nan 0.000 0.271 68 P C 0.220 177.413 177.300 -0.179 0.000 1.220 68 P CA 0.056 62.871 63.100 -0.475 0.000 0.768 68 P CB 0.669 32.139 31.700 -0.384 0.000 0.848 69 T N -0.416 114.073 114.554 -0.109 0.000 2.771 69 T HA 0.316 4.667 4.350 0.001 0.000 0.290 69 T C 1.804 176.453 174.700 -0.084 0.000 1.005 69 T CA 0.063 62.169 62.100 0.011 0.000 0.944 69 T CB -0.068 68.867 68.868 0.113 0.000 1.147 69 T HN 0.382 nan 8.240 nan 0.000 0.534 70 G N 0.017 108.511 108.800 -0.509 0.000 2.421 70 G HA2 -0.043 3.917 3.960 0.001 0.000 0.217 70 G HA3 -0.043 3.917 3.960 0.001 0.000 0.217 70 G C 1.283 175.947 174.900 -0.394 0.000 1.143 70 G CA 0.657 45.213 45.100 -0.907 0.000 0.784 70 G HN 0.947 nan 8.290 nan 0.000 0.541 71 S N -0.702 114.887 115.700 -0.185 0.000 2.601 71 S HA 0.284 4.755 4.470 0.001 0.000 0.244 71 S C 1.308 175.970 174.600 0.103 0.000 1.001 71 S CA -0.564 57.667 58.200 0.052 0.000 0.984 71 S CB -0.115 63.231 63.200 0.244 0.000 0.842 71 S HN 0.153 nan 8.310 nan 0.000 0.474 72 F N 2.710 122.603 119.950 -0.094 0.000 2.102 72 F HA -0.016 4.512 4.527 0.001 0.000 0.298 72 F C 1.910 177.622 175.800 -0.147 0.000 1.105 72 F CA 1.310 59.212 58.000 -0.163 0.000 1.239 72 F CB -0.472 38.503 39.000 -0.042 0.000 0.991 72 F HN 0.163 nan 8.300 nan 0.000 0.474 73 V N 0.255 120.077 119.914 -0.153 0.000 2.591 73 V HA -0.146 3.975 4.120 0.001 0.000 0.249 73 V C 2.679 178.651 176.094 -0.203 0.000 1.053 73 V CA 1.380 63.535 62.300 -0.242 0.000 1.068 73 V CB -1.421 30.351 31.823 -0.086 0.000 0.689 73 V HN 0.447 nan 8.190 nan 0.000 0.462 74 A N -1.324 121.409 122.820 -0.144 0.000 2.019 74 A HA -0.213 4.107 4.320 0.001 0.000 0.219 74 A C 2.061 179.487 177.584 -0.263 0.000 1.164 74 A CA 1.487 53.422 52.037 -0.170 0.000 0.644 74 A CB -0.589 18.325 19.000 -0.145 0.000 0.805 74 A HN 0.658 nan 8.150 nan 0.000 0.449 75 H N -2.267 116.650 119.070 -0.255 0.000 2.595 75 H HA 0.231 4.788 4.556 0.001 0.000 0.265 75 H C 1.005 176.155 175.328 -0.297 0.000 0.953 75 H CA 0.861 56.737 56.048 -0.285 0.000 1.197 75 H CB 0.590 30.033 29.762 -0.531 0.000 1.438 75 H HN 0.393 nan 8.280 nan 0.000 0.531 76 L N -1.115 119.938 121.223 -0.283 0.000 2.685 76 L HA 0.289 4.630 4.340 0.001 0.000 0.235 76 L C 0.688 177.425 176.870 -0.222 0.000 1.070 76 L CA 0.852 55.519 54.840 -0.288 0.000 0.888 76 L CB 0.842 42.571 42.059 -0.551 0.000 1.203 76 L HN 0.276 nan 8.230 nan 0.000 0.499 77 G N -0.140 108.529 108.800 -0.218 0.000 2.785 77 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 77 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 77 G C 0.510 175.307 174.900 -0.170 0.000 1.155 77 G CA -0.095 44.913 45.100 -0.155 0.000 0.760 77 G HN 0.103 nan 8.290 nan 0.000 0.624 78 I N 0.240 120.735 120.570 -0.125 0.000 2.286 78 I HA -0.069 4.102 4.170 0.001 0.000 0.248 78 I C 2.382 178.430 176.117 -0.116 0.000 1.115 78 I CA 2.236 63.466 61.300 -0.117 0.000 1.392 78 I CB -0.007 37.943 38.000 -0.084 0.000 1.065 78 I HN 0.841 nan 8.210 nan 0.000 0.418 79 E N 0.545 120.688 120.200 -0.095 0.000 2.072 79 E HA -0.246 4.105 4.350 0.001 0.000 0.190 79 E C 2.314 178.862 176.600 -0.086 0.000 0.982 79 E CA 1.058 57.411 56.400 -0.078 0.000 0.803 79 E CB -0.044 29.623 29.700 -0.055 0.000 0.755 79 E HN 0.581 nan 8.360 nan 0.000 0.453 80 L N 0.491 121.651 121.223 -0.105 0.000 2.017 80 L HA -0.171 4.170 4.340 0.001 0.000 0.208 80 L C 2.304 179.062 176.870 -0.186 0.000 1.073 80 L CA 1.056 55.825 54.840 -0.118 0.000 0.745 80 L CB -0.157 41.825 42.059 -0.129 0.000 0.894 80 L HN 0.019 nan 8.230 nan 0.000 0.432 81 V N -0.000 119.770 119.914 -0.240 0.000 2.469 81 V HA -0.277 3.844 4.120 0.001 0.000 0.251 81 V C 2.265 178.266 176.094 -0.155 0.000 1.064 81 V CA 2.056 64.221 62.300 -0.226 0.000 1.066 81 V CB -0.638 31.048 31.823 -0.228 0.000 0.667 81 V HN 0.509 nan 8.190 nan 0.000 0.461 82 E N -0.279 119.834 120.200 -0.145 0.000 2.435 82 E HA -0.049 4.301 4.350 0.001 0.000 0.195 82 E C 1.431 177.986 176.600 -0.075 0.000 1.029 82 E CA 0.491 56.814 56.400 -0.128 0.000 0.865 82 E CB -0.046 29.584 29.700 -0.116 0.000 0.833 82 E HN 0.700 nan 8.360 nan 0.000 0.510 83 N N 0.588 119.255 118.700 -0.056 0.000 2.236 83 N HA 0.076 4.816 4.740 0.001 0.000 0.196 83 N C 0.203 175.734 175.510 0.034 0.000 1.114 83 N CA -0.262 52.781 53.050 -0.010 0.000 0.859 83 N CB 0.258 38.743 38.487 -0.003 0.000 0.982 83 N HN 0.133 nan 8.380 nan 0.000 0.493 84 M N -0.105 119.509 119.600 0.024 0.000 2.248 84 M HA 0.152 4.633 4.480 0.001 0.000 0.345 84 M C 0.467 176.861 176.300 0.157 0.000 1.243 84 M CA 0.283 55.659 55.300 0.126 0.000 1.090 84 M CB 0.891 33.500 32.600 0.015 0.000 1.683 84 M HN -0.184 nan 8.290 nan 0.000 0.450 85 K N 2.530 123.051 120.400 0.202 0.000 2.314 85 K HA 0.175 4.495 4.320 0.001 0.000 0.198 85 K C 0.199 176.885 176.600 0.143 0.000 1.045 85 K CA 0.352 56.719 56.287 0.133 0.000 0.988 85 K CB -0.074 32.481 32.500 0.092 0.000 0.783 85 K HN 0.671 nan 8.250 nan 0.000 0.484 86 V N 4.621 124.660 119.914 0.208 0.000 2.521 86 V HA 0.054 4.175 4.120 0.001 0.000 0.286 86 V C -2.230 173.985 176.094 0.201 0.000 1.034 86 V CA -1.506 60.908 62.300 0.189 0.000 1.045 86 V CB 0.346 32.311 31.823 0.237 0.000 0.974 86 V HN 0.054 nan 8.190 nan 0.000 0.480 87 P HA -0.002 nan 4.420 nan 0.000 0.264 87 P C -1.068 176.383 177.300 0.251 0.000 1.183 87 P CA 0.337 63.556 63.100 0.198 0.000 0.763 87 P CB 0.085 31.884 31.700 0.164 0.000 0.807 88 Y N 4.309 124.687 120.300 0.130 0.000 2.328 88 Y HA 0.439 4.990 4.550 0.001 0.000 0.337 88 Y C -0.607 175.387 175.900 0.155 0.000 0.966 88 Y CA -1.413 56.758 58.100 0.117 0.000 1.136 88 Y CB 0.463 38.974 38.460 0.086 0.000 1.170 88 Y HN 0.209 nan 8.280 nan 0.000 0.470 89 F N 6.942 126.791 119.950 -0.168 0.000 2.502 89 F HA 0.503 5.030 4.527 0.001 0.000 0.371 89 F C 0.491 176.199 175.800 -0.154 0.000 1.083 89 F CA 1.267 59.233 58.000 -0.057 0.000 1.174 89 F CB -0.359 38.599 39.000 -0.071 0.000 1.096 89 F HN 0.807 nan 8.300 nan 0.000 0.545 90 G N 4.419 112.866 108.800 -0.588 0.000 2.373 90 G HA2 -0.091 3.869 3.960 0.001 0.000 0.634 90 G HA3 -0.091 3.869 3.960 0.001 0.000 0.634 90 G C -1.729 172.830 174.900 -0.567 0.000 1.267 90 G CA -0.947 43.632 45.100 -0.867 0.000 1.008 90 G HN 0.848 nan 8.290 nan 0.000 0.497 91 N N 0.348 118.474 118.700 -0.956 0.000 2.457 91 N HA 0.371 5.112 4.740 0.001 0.000 0.250 91 N C 1.263 176.577 175.510 -0.327 0.000 0.982 91 N CA -0.523 52.121 53.050 -0.676 0.000 0.941 91 N CB 1.261 39.158 38.487 -0.984 0.000 1.120 91 N HN 0.585 nan 8.380 nan 0.000 0.505 92 K N 2.242 122.450 120.400 -0.320 0.000 2.147 92 K HA -0.057 4.264 4.320 0.001 0.000 0.205 92 K C 1.143 177.594 176.600 -0.248 0.000 1.049 92 K CA 0.943 56.951 56.287 -0.465 0.000 0.936 92 K CB 0.207 32.402 32.500 -0.508 0.000 0.722 92 K HN 0.509 nan 8.250 nan 0.000 0.446 93 R N 0.445 120.840 120.500 -0.174 0.000 2.241 93 R HA -0.083 4.258 4.340 0.001 0.000 0.224 93 R C 1.999 178.279 176.300 -0.033 0.000 1.101 93 R CA 0.690 56.739 56.100 -0.086 0.000 0.995 93 R CB -0.197 30.057 30.300 -0.077 0.000 0.870 93 R HN 0.002 nan 8.270 nan 0.000 0.463 94 V N 1.092 120.926 119.914 -0.133 0.000 2.809 94 V HA -0.155 3.966 4.120 0.001 0.000 0.256 94 V C 2.117 178.254 176.094 0.073 0.000 1.080 94 V CA 1.228 63.463 62.300 -0.109 0.000 1.102 94 V CB -0.368 31.355 31.823 -0.167 0.000 0.705 94 V HN 0.298 nan 8.190 nan 0.000 0.475 95 L N 0.716 121.951 121.223 0.021 0.000 2.079 95 L HA -0.204 4.137 4.340 0.001 0.000 0.210 95 L C 2.798 179.695 176.870 0.046 0.000 1.081 95 L CA 2.097 56.957 54.840 0.032 0.000 0.752 95 L CB -0.640 41.396 42.059 -0.039 0.000 0.896 95 L HN 0.447 nan 8.230 nan 0.000 0.433 96 R N -1.226 119.293 120.500 0.032 0.000 2.189 96 R HA -0.138 4.203 4.340 0.001 0.000 0.218 96 R C 1.807 178.064 176.300 -0.071 0.000 1.074 96 R CA 0.979 57.050 56.100 -0.048 0.000 0.991 96 R CB -0.652 29.574 30.300 -0.124 0.000 0.883 96 R HN 0.260 nan 8.270 nan 0.000 0.457 97 W N 2.660 123.916 121.300 -0.073 0.000 2.418 97 W HA -0.031 4.630 4.660 0.001 0.000 0.292 97 W C 1.988 178.561 176.519 0.090 0.000 1.213 97 W CA 1.317 58.642 57.345 -0.034 0.000 1.283 97 W CB 0.019 29.370 29.460 -0.181 0.000 1.119 97 W HN 0.332 nan 8.180 nan 0.000 0.542 98 E N -0.218 120.172 120.200 0.317 0.000 2.478 98 E HA -0.038 4.313 4.350 0.001 0.000 0.194 98 E C 1.461 178.125 176.600 0.108 0.000 1.045 98 E CA 1.127 57.669 56.400 0.237 0.000 0.868 98 E CB -0.365 29.473 29.700 0.231 0.000 0.885 98 E HN 0.163 nan 8.360 nan 0.000 0.505 99 S N -0.005 115.729 115.700 0.056 0.000 2.557 99 S HA 0.066 4.536 4.470 0.001 0.000 0.223 99 S C 0.050 174.619 174.600 -0.052 0.000 0.969 99 S CA -0.510 57.685 58.200 -0.008 0.000 0.927 99 S CB 0.277 63.464 63.200 -0.023 0.000 0.806 99 S HN 0.173 nan 8.310 nan 0.000 0.489 100 D N 0.844 121.222 120.400 -0.036 0.000 2.575 100 D HA 0.318 4.958 4.640 0.001 0.000 0.250 100 D C 0.653 176.934 176.300 -0.031 0.000 1.279 100 D CA -0.438 53.523 54.000 -0.065 0.000 0.925 100 D CB 1.381 42.115 40.800 -0.111 0.000 1.261 100 D HN 0.001 nan 8.370 nan 0.000 0.567 101 R N 2.125 122.597 120.500 -0.045 0.000 2.120 101 R HA -0.083 4.258 4.340 0.001 0.000 0.234 101 R C 1.324 177.618 176.300 -0.010 0.000 1.123 101 R CA 0.888 56.973 56.100 -0.025 0.000 0.975 101 R CB 0.144 30.414 30.300 -0.051 0.000 0.866 101 R HN 0.457 nan 8.270 nan 0.000 0.446 102 N N 0.543 119.229 118.700 -0.023 0.000 2.216 102 N HA -0.102 4.639 4.740 0.001 0.000 0.183 102 N C 1.690 177.194 175.510 -0.011 0.000 1.017 102 N CA 0.937 53.972 53.050 -0.025 0.000 0.861 102 N CB -0.013 38.448 38.487 -0.043 0.000 0.986 102 N HN 0.088 nan 8.380 nan 0.000 0.428 103 L N 1.822 123.022 121.223 -0.040 0.000 2.109 103 L HA -0.016 4.324 4.340 0.001 0.000 0.207 103 L C 2.332 179.379 176.870 0.295 0.000 1.086 103 L CA 1.164 55.993 54.840 -0.018 0.000 0.760 103 L CB -0.461 41.410 42.059 -0.312 0.000 0.910 103 L HN 0.027 nan 8.230 nan 0.000 0.437 104 E N -0.316 120.021 120.200 0.229 0.000 2.058 104 E HA -0.256 4.095 4.350 0.001 0.000 0.194 104 E C 2.371 179.082 176.600 0.185 0.000 0.997 104 E CA 1.100 57.652 56.400 0.254 0.000 0.801 104 E CB -0.119 29.655 29.700 0.123 0.000 0.746 104 E HN 0.372 nan 8.360 nan 0.000 0.450 105 R N 1.010 121.573 120.500 0.104 0.000 2.092 105 R HA -0.109 4.231 4.340 0.001 0.000 0.231 105 R C 2.368 178.724 176.300 0.093 0.000 1.119 105 R CA 1.507 57.639 56.100 0.053 0.000 0.970 105 R CB -0.013 30.291 30.300 0.006 0.000 0.864 105 R HN -0.038 nan 8.270 nan 0.000 0.440 106 K N -0.340 120.151 120.400 0.151 0.000 2.026 106 K HA -0.211 4.109 4.320 0.001 0.000 0.208 106 K C 1.879 178.644 176.600 0.275 0.000 1.048 106 K CA 1.581 57.981 56.287 0.188 0.000 0.929 106 K CB -0.351 32.274 32.500 0.209 0.000 0.713 106 K HN 0.226 nan 8.250 nan 0.000 0.439 107 W N 1.819 123.200 121.300 0.135 0.000 2.335 107 W HA -0.185 4.476 4.660 0.001 0.000 0.311 107 W C 1.605 178.089 176.519 -0.058 0.000 1.213 107 W CA 1.295 58.646 57.345 0.010 0.000 1.274 107 W CB -0.830 28.634 29.460 0.007 0.000 1.148 107 W HN 0.094 nan 8.180 nan 0.000 0.498 108 L N 0.675 121.955 121.223 0.094 0.000 2.017 108 L HA -0.270 4.071 4.340 0.001 0.000 0.208 108 L C 2.744 179.589 176.870 -0.042 0.000 1.073 108 L CA 1.688 56.477 54.840 -0.086 0.000 0.745 108 L CB -0.901 41.085 42.059 -0.120 0.000 0.894 108 L HN -0.187 nan 8.230 nan 0.000 0.432 109 K N 0.104 120.507 120.400 0.004 0.000 2.057 109 K HA -0.220 4.101 4.320 0.001 0.000 0.207 109 K C 2.121 178.726 176.600 0.009 0.000 1.049 109 K CA 1.190 57.474 56.287 -0.005 0.000 0.931 109 K CB -0.202 32.300 32.500 0.004 0.000 0.714 109 K HN 0.253 nan 8.250 nan 0.000 0.440 110 K N 0.741 121.169 120.400 0.048 0.000 2.211 110 K HA -0.044 4.276 4.320 0.001 0.000 0.203 110 K C 1.606 178.219 176.600 0.022 0.000 1.050 110 K CA 0.946 57.257 56.287 0.040 0.000 0.945 110 K CB 0.051 32.586 32.500 0.057 0.000 0.732 110 K HN 0.067 nan 8.250 nan 0.000 0.451 111 A N 0.360 123.192 122.820 0.020 0.000 2.278 111 A HA 0.201 4.521 4.320 0.001 0.000 0.212 111 A C 0.952 178.507 177.584 -0.047 0.000 1.213 111 A CA 0.583 52.605 52.037 -0.024 0.000 0.840 111 A CB -0.370 18.585 19.000 -0.074 0.000 0.866 111 A HN 0.435 nan 8.150 nan 0.000 0.489 112 G N 0.101 108.877 108.800 -0.040 0.000 2.323 112 G HA2 -0.202 3.759 3.960 0.001 0.000 0.292 112 G HA3 -0.202 3.759 3.960 0.001 0.000 0.292 112 G C -0.136 174.723 174.900 -0.068 0.000 1.040 112 G CA 0.417 45.490 45.100 -0.046 0.000 0.942 112 G HN 0.346 nan 8.290 nan 0.000 0.506 113 I N 1.151 121.661 120.570 -0.099 0.000 2.336 113 I HA 0.324 4.495 4.170 0.001 0.000 0.292 113 I C 1.034 177.053 176.117 -0.163 0.000 0.991 113 I CA -1.199 60.013 61.300 -0.148 0.000 1.227 113 I CB 1.237 39.113 38.000 -0.206 0.000 1.366 113 I HN 0.303 nan 8.210 nan 0.000 0.466 114 R N 6.114 126.506 120.500 -0.179 0.000 2.484 114 R HA 0.347 4.687 4.340 0.001 0.000 0.293 114 R C -0.408 175.753 176.300 -0.231 0.000 1.023 114 R CA -0.244 55.748 56.100 -0.180 0.000 1.037 114 R CB 0.032 30.236 30.300 -0.160 0.000 0.951 114 R HN 0.444 nan 8.270 nan 0.000 0.418 115 V N -0.798 119.014 119.914 -0.171 0.000 3.046 115 V HA 0.658 4.779 4.120 0.001 0.000 0.316 115 V C -2.461 173.567 176.094 -0.110 0.000 1.104 115 V CA -2.853 59.356 62.300 -0.151 0.000 1.006 115 V CB 1.616 33.368 31.823 -0.118 0.000 1.058 115 V HN 0.576 nan 8.190 nan 0.000 0.440 116 P HA 0.293 nan 4.420 nan 0.000 0.274 116 P C -0.480 176.747 177.300 -0.121 0.000 1.237 116 P CA -0.342 62.721 63.100 -0.062 0.000 0.793 116 P CB 0.405 32.094 31.700 -0.018 0.000 0.977 117 E N 0.238 120.344 120.200 -0.157 0.000 2.384 117 E HA 0.190 4.541 4.350 0.001 0.000 0.266 117 E C -0.886 175.487 176.600 -0.379 0.000 1.012 117 E CA -0.182 56.047 56.400 -0.285 0.000 0.901 117 E CB 0.422 29.919 29.700 -0.339 0.000 0.967 117 E HN 0.077 nan 8.360 nan 0.000 0.435 118 V N 4.688 124.348 119.914 -0.423 0.000 2.715 118 V HA 0.283 4.404 4.120 0.001 0.000 0.310 118 V C -1.197 174.593 176.094 -0.507 0.000 1.054 118 V CA -0.607 61.473 62.300 -0.366 0.000 0.928 118 V CB 1.326 33.030 31.823 -0.200 0.000 1.007 118 V HN 0.564 nan 8.190 nan 0.000 0.437 119 Y N 2.269 122.484 120.300 -0.142 0.000 2.328 119 Y HA 0.419 4.969 4.550 0.001 0.000 0.333 119 Y C 1.172 176.979 175.900 -0.155 0.000 0.958 119 Y CA -0.683 57.325 58.100 -0.153 0.000 1.167 119 Y CB 1.571 39.907 38.460 -0.205 0.000 1.151 119 Y HN 0.598 nan 8.280 nan 0.000 0.470 120 E N 0.773 120.985 120.200 0.019 0.000 2.072 120 E HA -0.111 4.239 4.350 0.001 0.000 0.190 120 E C -0.143 176.454 176.600 -0.005 0.000 0.982 120 E CA 0.979 57.377 56.400 -0.004 0.000 0.803 120 E CB 0.259 29.959 29.700 -0.001 0.000 0.755 120 E HN 0.524 nan 8.360 nan 0.000 0.453 121 D N -0.005 120.402 120.400 0.013 0.000 2.349 121 D HA 0.144 4.784 4.640 0.001 0.000 0.232 121 D C -1.995 174.244 176.300 -0.102 0.000 1.071 121 D CA -2.556 51.446 54.000 0.002 0.000 0.832 121 D CB 1.816 42.642 40.800 0.044 0.000 1.086 121 D HN -0.276 nan 8.370 nan 0.000 0.504 122 P HA -0.088 nan 4.420 nan 0.000 0.221 122 P C 0.525 177.661 177.300 -0.274 0.000 1.145 122 P CA 0.753 63.534 63.100 -0.533 0.000 0.795 122 P CB 0.412 31.581 31.700 -0.886 0.000 0.775 123 D N -0.851 119.530 120.400 -0.031 0.000 2.310 123 D HA -0.104 4.537 4.640 0.001 0.000 0.212 123 D C 1.016 177.287 176.300 -0.048 0.000 0.965 123 D CA 0.975 54.993 54.000 0.030 0.000 0.879 123 D CB -0.404 40.459 40.800 0.106 0.000 0.921 123 D HN 0.235 nan 8.370 nan 0.000 0.510 124 D N 0.131 120.477 120.400 -0.090 0.000 2.349 124 D HA 0.052 4.692 4.640 0.001 0.000 0.215 124 D C 0.766 176.885 176.300 -0.301 0.000 1.016 124 D CA -0.105 53.857 54.000 -0.063 0.000 0.870 124 D CB 0.565 41.426 40.800 0.102 0.000 0.917 124 D HN 0.272 nan 8.370 nan 0.000 0.524 125 I N 1.846 122.043 120.570 -0.622 0.000 2.792 125 I HA -0.093 4.078 4.170 0.001 0.000 0.284 125 I C 1.446 177.296 176.117 -0.445 0.000 1.166 125 I CA 0.581 61.300 61.300 -0.968 0.000 1.375 125 I CB 0.366 37.921 38.000 -0.741 0.000 1.421 125 I HN -0.146 nan 8.210 nan 0.000 0.544 126 E N 5.566 125.579 120.200 -0.311 0.000 2.290 126 E HA 0.024 4.375 4.350 0.001 0.000 0.197 126 E C 0.175 176.752 176.600 -0.040 0.000 0.948 126 E CA 0.348 56.699 56.400 -0.082 0.000 0.895 126 E CB 0.475 30.189 29.700 0.024 0.000 0.865 126 E HN 0.607 nan 8.360 nan 0.000 0.486 127 K N 0.885 121.275 120.400 -0.016 0.000 2.340 127 K HA 0.496 4.816 4.320 0.001 0.000 0.244 127 K C -2.969 173.633 176.600 0.004 0.000 0.973 127 K CA -2.360 53.943 56.287 0.025 0.000 0.828 127 K CB 1.257 33.809 32.500 0.086 0.000 1.226 127 K HN -0.346 nan 8.250 nan 0.000 0.437 128 P HA -0.101 nan 4.420 nan 0.000 0.264 128 P C -0.725 176.610 177.300 0.059 0.000 1.179 128 P CA -0.335 62.772 63.100 0.012 0.000 0.763 128 P CB 0.502 32.199 31.700 -0.006 0.000 0.806 129 V N 1.102 121.032 119.914 0.027 0.000 3.074 129 V HA 0.622 4.743 4.120 0.001 0.000 0.314 129 V C -0.496 175.607 176.094 0.016 0.000 1.117 129 V CA -1.131 61.188 62.300 0.032 0.000 1.014 129 V CB 2.321 34.112 31.823 -0.053 0.000 1.057 129 V HN 0.410 nan 8.190 nan 0.000 0.438 130 I N 1.783 122.329 120.570 -0.040 0.000 2.441 130 I HA 0.686 4.856 4.170 0.001 0.000 0.295 130 I C -0.940 174.956 176.117 -0.369 0.000 0.994 130 I CA -0.869 60.334 61.300 -0.162 0.000 1.144 130 I CB 1.891 39.805 38.000 -0.144 0.000 1.314 130 I HN 0.608 nan 8.210 nan 0.000 0.445 131 V N 7.283 126.845 119.914 -0.587 0.000 2.398 131 V HA 0.403 4.524 4.120 0.001 0.000 0.286 131 V C -0.473 175.201 176.094 -0.701 0.000 1.026 131 V CA -0.692 61.211 62.300 -0.661 0.000 0.868 131 V CB 1.448 32.669 31.823 -1.004 0.000 0.982 131 V HN 0.612 nan 8.190 nan 0.000 0.443 132 K N 6.021 126.083 120.400 -0.564 0.000 2.425 132 K HA 0.479 4.799 4.320 0.001 0.000 0.259 132 K C -2.813 173.663 176.600 -0.207 0.000 0.978 132 K CA -1.718 54.202 56.287 -0.612 0.000 0.883 132 K CB 1.951 34.021 32.500 -0.717 0.000 1.110 132 K HN 0.367 nan 8.250 nan 0.000 0.436 133 P HA -0.103 nan 4.420 nan 0.000 0.270 133 P C -0.647 176.706 177.300 0.088 0.000 1.223 133 P CA -0.160 62.990 63.100 0.082 0.000 0.785 133 P CB 0.413 32.202 31.700 0.148 0.000 0.923 134 H N 1.672 120.765 119.070 0.038 0.000 2.929 134 H HA 0.082 4.639 4.556 0.001 0.000 0.317 134 H C 1.398 176.748 175.328 0.036 0.000 1.031 134 H CA 1.720 57.784 56.048 0.027 0.000 1.466 134 H CB -0.328 29.448 29.762 0.023 0.000 1.482 134 H HN 0.796 nan 8.280 nan 0.000 0.561 135 G N 3.359 111.914 108.800 -0.408 0.000 2.187 135 G HA2 -0.293 3.668 3.960 0.001 0.000 0.261 135 G HA3 -0.293 3.668 3.960 0.001 0.000 0.261 135 G C 0.405 175.280 174.900 -0.042 0.000 1.000 135 G CA 0.384 45.348 45.100 -0.226 0.000 0.718 135 G HN 0.933 nan 8.290 nan 0.000 0.519 136 A N -0.294 122.538 122.820 0.019 0.000 2.450 136 A HA 0.650 4.970 4.320 0.001 0.000 0.255 136 A C 0.486 178.111 177.584 0.067 0.000 1.096 136 A CA 1.082 53.171 52.037 0.087 0.000 0.778 136 A CB 0.442 19.564 19.000 0.203 0.000 1.031 136 A HN 1.475 nan 8.150 nan 0.000 0.494 137 K N 1.395 121.811 120.400 0.026 0.000 2.385 137 K HA 0.660 4.980 4.320 0.001 0.000 0.248 137 K C 0.482 177.062 176.600 -0.033 0.000 0.955 137 K CA 0.158 56.446 56.287 0.001 0.000 0.816 137 K CB 1.482 33.979 32.500 -0.006 0.000 1.250 137 K HN 1.812 nan 8.250 nan 0.000 0.434 138 G N 0.867 109.642 108.800 -0.042 0.000 2.179 138 G HA2 -0.087 3.873 3.960 0.001 0.000 0.257 138 G HA3 -0.087 3.873 3.960 0.001 0.000 0.257 138 G C 0.911 175.714 174.900 -0.162 0.000 1.010 138 G CA 0.534 45.601 45.100 -0.055 0.000 0.736 138 G HN 1.944 nan 8.290 nan 0.000 0.513 139 G N -0.988 107.580 108.800 -0.387 0.000 2.155 139 G HA2 -0.166 3.795 3.960 0.001 0.000 0.257 139 G HA3 -0.166 3.795 3.960 0.001 0.000 0.257 139 G C 0.456 174.964 174.900 -0.653 0.000 0.983 139 G CA 1.413 45.915 45.100 -0.998 0.000 0.676 139 G HN 2.049 nan 8.290 nan 0.000 0.528 140 K N -0.803 119.467 120.400 -0.216 0.000 2.270 140 K HA 0.588 4.909 4.320 0.001 0.000 0.276 140 K C 1.419 178.104 176.600 0.142 0.000 1.023 140 K CA 0.278 56.559 56.287 -0.010 0.000 0.955 140 K CB 1.438 33.948 32.500 0.016 0.000 0.975 140 K HN 1.403 nan 8.250 nan 0.000 0.471 141 G N 0.766 109.670 108.800 0.173 0.000 2.258 141 G HA2 -0.272 3.688 3.960 0.001 0.000 0.233 141 G HA3 -0.272 3.688 3.960 0.001 0.000 0.233 141 G C -0.467 174.623 174.900 0.317 0.000 1.006 141 G CA -0.043 45.192 45.100 0.225 0.000 0.620 141 G HN 0.554 nan 8.290 nan 0.000 0.511 142 Y N 1.265 121.606 120.300 0.068 0.000 2.712 142 Y HA 0.456 5.007 4.550 0.001 0.000 0.333 142 Y C 0.871 176.833 175.900 0.103 0.000 1.225 142 Y CA -0.043 58.071 58.100 0.024 0.000 1.499 142 Y CB -0.281 38.194 38.460 0.025 0.000 1.288 142 Y HN 0.511 nan 8.280 nan 0.000 0.575 143 F N 0.189 120.156 119.950 0.029 0.000 2.662 143 F HA 0.737 5.264 4.527 0.001 0.000 0.312 143 F C -1.992 173.832 175.800 0.040 0.000 1.113 143 F CA -1.678 56.297 58.000 -0.041 0.000 0.951 143 F CB 0.932 39.743 39.000 -0.315 0.000 1.344 143 F HN 0.166 nan 8.300 nan 0.000 0.462 144 L N 2.315 123.683 121.223 0.241 0.000 2.325 144 L HA 0.866 5.207 4.340 0.001 0.000 0.279 144 L C -0.229 176.770 176.870 0.215 0.000 1.054 144 L CA -0.751 54.168 54.840 0.132 0.000 0.804 144 L CB 1.630 43.731 42.059 0.069 0.000 1.200 144 L HN 1.008 nan 8.230 nan 0.000 0.436 145 A N 2.648 125.543 122.820 0.125 0.000 2.475 145 A HA 0.533 4.854 4.320 0.001 0.000 0.301 145 A C 0.003 177.622 177.584 0.057 0.000 1.059 145 A CA -0.670 51.460 52.037 0.156 0.000 0.710 145 A CB 1.672 20.829 19.000 0.261 0.000 1.288 145 A HN 0.847 nan 8.150 nan 0.000 0.408 146 K N 0.174 120.604 120.400 0.051 0.000 2.287 146 K HA 0.278 4.599 4.320 0.001 0.000 0.199 146 K C -0.083 176.507 176.600 -0.018 0.000 1.061 146 K CA 1.125 57.418 56.287 0.011 0.000 0.976 146 K CB 0.081 32.593 32.500 0.019 0.000 0.898 146 K HN 0.752 nan 8.250 nan 0.000 0.492 147 D N -1.831 118.565 120.400 -0.007 0.000 2.677 147 D HA 0.228 4.869 4.640 0.001 0.000 0.298 147 D C -2.425 173.858 176.300 -0.028 0.000 1.250 147 D CA -1.753 52.223 54.000 -0.039 0.000 0.888 147 D CB 1.545 42.341 40.800 -0.006 0.000 1.397 147 D HN -0.331 nan 8.370 nan 0.000 0.461 148 P HA -0.165 nan 4.420 nan 0.000 0.216 148 P C 0.895 178.279 177.300 0.140 0.000 1.153 148 P CA 1.333 64.421 63.100 -0.019 0.000 0.858 148 P CB 0.154 31.888 31.700 0.056 0.000 0.789 149 E N -0.950 119.371 120.200 0.202 0.000 2.158 149 E HA -0.138 4.213 4.350 0.001 0.000 0.191 149 E C 1.699 178.430 176.600 0.218 0.000 0.982 149 E CA 0.874 57.446 56.400 0.286 0.000 0.823 149 E CB -0.790 29.026 29.700 0.193 0.000 0.766 149 E HN 0.287 nan 8.360 nan 0.000 0.468 150 D N -0.023 120.465 120.400 0.147 0.000 2.178 150 D HA -0.142 4.499 4.640 0.001 0.000 0.202 150 D C 1.713 178.104 176.300 0.150 0.000 0.974 150 D CA 0.418 54.495 54.000 0.127 0.000 0.841 150 D CB -0.140 40.721 40.800 0.102 0.000 0.953 150 D HN 0.094 nan 8.370 nan 0.000 0.478 151 F N -0.522 119.416 119.950 -0.020 0.000 2.102 151 F HA -0.076 4.451 4.527 0.001 0.000 0.298 151 F C 1.691 177.473 175.800 -0.031 0.000 1.105 151 F CA 1.474 59.432 58.000 -0.071 0.000 1.239 151 F CB -0.609 38.192 39.000 -0.333 0.000 0.991 151 F HN 0.024 nan 8.300 nan 0.000 0.474 152 W N 0.660 121.973 121.300 0.023 0.000 2.355 152 W HA -0.132 4.529 4.660 0.001 0.000 0.309 152 W C 2.823 179.255 176.519 -0.144 0.000 1.206 152 W CA 1.295 58.581 57.345 -0.099 0.000 1.284 152 W CB -0.592 28.901 29.460 0.055 0.000 1.145 152 W HN -0.109 nan 8.180 nan 0.000 0.502 153 R N 1.143 121.732 120.500 0.148 0.000 2.103 153 R HA -0.207 4.134 4.340 0.001 0.000 0.242 153 R C 1.780 178.033 176.300 -0.078 0.000 1.142 153 R CA 1.844 57.964 56.100 0.034 0.000 0.960 153 R CB -0.205 30.120 30.300 0.042 0.000 0.858 153 R HN 0.168 nan 8.270 nan 0.000 0.439 154 K N -0.990 119.343 120.400 -0.111 0.000 2.262 154 K HA 0.104 4.424 4.320 0.001 0.000 0.200 154 K C 1.945 178.324 176.600 -0.369 0.000 1.049 154 K CA 0.669 56.820 56.287 -0.227 0.000 0.979 154 K CB 0.209 32.655 32.500 -0.090 0.000 0.773 154 K HN 0.149 nan 8.250 nan 0.000 0.474 155 A N 1.772 124.380 122.820 -0.353 0.000 1.933 155 A HA -0.193 4.127 4.320 0.001 0.000 0.218 155 A C 2.089 179.602 177.584 -0.118 0.000 1.175 155 A CA 1.383 53.251 52.037 -0.282 0.000 0.628 155 A CB -0.263 18.384 19.000 -0.589 0.000 0.814 155 A HN 0.221 nan 8.150 nan 0.000 0.444 156 E N 0.062 120.203 120.200 -0.099 0.000 2.106 156 E HA -0.193 4.157 4.350 0.001 0.000 0.192 156 E C 2.050 178.560 176.600 -0.150 0.000 0.984 156 E CA 1.321 57.678 56.400 -0.071 0.000 0.806 156 E CB -0.164 29.509 29.700 -0.046 0.000 0.750 156 E HN 0.652 nan 8.360 nan 0.000 0.458 157 K N -0.606 119.624 120.400 -0.284 0.000 2.025 157 K HA -0.119 4.202 4.320 0.001 0.000 0.207 157 K C 1.934 178.231 176.600 -0.505 0.000 1.049 157 K CA 1.252 57.258 56.287 -0.468 0.000 0.933 157 K CB -0.076 31.982 32.500 -0.737 0.000 0.714 157 K HN 0.041 nan 8.250 nan 0.000 0.438 158 F N 0.036 119.840 119.950 -0.243 0.000 2.446 158 F HA 0.129 4.657 4.527 0.001 0.000 0.292 158 F C 1.762 177.521 175.800 -0.069 0.000 1.096 158 F CA 0.434 58.320 58.000 -0.189 0.000 1.438 158 F CB 0.263 39.052 39.000 -0.351 0.000 1.107 158 F HN -0.074 nan 8.300 nan 0.000 0.546 159 L N -1.786 119.500 121.223 0.105 0.000 2.803 159 L HA 0.433 4.774 4.340 0.001 0.000 0.246 159 L C 0.999 177.911 176.870 0.070 0.000 1.100 159 L CA 0.395 55.307 54.840 0.120 0.000 0.919 159 L CB 0.135 42.300 42.059 0.176 0.000 1.285 159 L HN 0.104 nan 8.230 nan 0.000 0.522 160 G N 2.242 111.059 108.800 0.028 0.000 2.401 160 G HA2 -0.226 3.734 3.960 0.001 0.000 0.283 160 G HA3 -0.226 3.734 3.960 0.001 0.000 0.283 160 G C -0.402 174.531 174.900 0.054 0.000 1.117 160 G CA -0.181 44.931 45.100 0.021 0.000 1.051 160 G HN 0.214 nan 8.290 nan 0.000 0.510 161 I N -0.874 119.744 120.570 0.079 0.000 2.474 161 I HA 0.516 4.686 4.170 0.001 0.000 0.294 161 I C 0.829 177.054 176.117 0.181 0.000 1.005 161 I CA -1.045 60.349 61.300 0.158 0.000 1.113 161 I CB 2.029 40.169 38.000 0.233 0.000 1.289 161 I HN 0.098 nan 8.210 nan 0.000 0.436 162 K N 3.577 124.049 120.400 0.120 0.000 2.380 162 K HA 0.338 4.659 4.320 0.001 0.000 0.200 162 K C 0.055 176.467 176.600 -0.313 0.000 1.201 162 K CA 0.465 56.724 56.287 -0.046 0.000 0.916 162 K CB 0.576 33.032 32.500 -0.074 0.000 1.187 162 K HN 0.412 nan 8.250 nan 0.000 0.498 163 R N 0.117 120.536 120.500 -0.135 0.000 2.912 163 R HA 0.322 4.663 4.340 0.001 0.000 0.262 163 R C 0.205 176.624 176.300 0.198 0.000 1.057 163 R CA -0.661 55.310 56.100 -0.214 0.000 0.981 163 R CB 0.988 31.219 30.300 -0.116 0.000 1.201 163 R HN -0.099 nan 8.270 nan 0.000 0.484 164 K N 0.882 121.447 120.400 0.275 0.000 2.288 164 K HA -0.078 4.243 4.320 0.001 0.000 0.201 164 K C 1.054 177.783 176.600 0.215 0.000 1.048 164 K CA 0.918 57.449 56.287 0.407 0.000 0.956 164 K CB 0.177 32.873 32.500 0.328 0.000 0.746 164 K HN 0.441 nan 8.250 nan 0.000 0.461 165 E N 1.541 121.819 120.200 0.130 0.000 2.153 165 E HA -0.165 4.185 4.350 0.001 0.000 0.194 165 E C 0.173 176.826 176.600 0.089 0.000 0.988 165 E CA 1.115 57.565 56.400 0.083 0.000 0.811 165 E CB -0.221 29.506 29.700 0.045 0.000 0.746 165 E HN 0.267 nan 8.360 nan 0.000 0.466 166 D N -0.241 120.230 120.400 0.119 0.000 2.456 166 D HA 0.215 4.856 4.640 0.001 0.000 0.287 166 D C 0.298 176.701 176.300 0.172 0.000 1.186 166 D CA -0.112 53.956 54.000 0.113 0.000 0.916 166 D CB 0.024 40.873 40.800 0.083 0.000 1.029 166 D HN -0.077 nan 8.370 nan 0.000 0.498 167 L N 1.980 123.305 121.223 0.171 0.000 2.585 167 L HA 0.092 4.433 4.340 0.001 0.000 0.226 167 L C 0.925 177.881 176.870 0.142 0.000 1.113 167 L CA -0.181 54.779 54.840 0.199 0.000 0.876 167 L CB -0.248 41.921 42.059 0.184 0.000 1.072 167 L HN 0.358 nan 8.230 nan 0.000 0.468 168 K N 1.444 121.900 120.400 0.094 0.000 3.451 168 K HA -0.265 4.055 4.320 0.001 0.000 0.273 168 K C -0.404 176.225 176.600 0.047 0.000 0.944 168 K CA 1.041 57.359 56.287 0.052 0.000 0.734 168 K CB -2.794 29.737 32.500 0.052 0.000 1.437 168 K HN 0.806 nan 8.250 nan 0.000 0.454 169 N N -0.120 118.606 118.700 0.043 0.000 2.712 169 N HA -0.244 4.496 4.740 0.001 0.000 0.263 169 N C 0.647 176.228 175.510 0.119 0.000 0.954 169 N CA 1.328 54.419 53.050 0.068 0.000 0.812 169 N CB -1.509 37.011 38.487 0.055 0.000 0.912 169 N HN 0.762 nan 8.380 nan 0.000 0.551 170 I N -3.972 116.655 120.570 0.094 0.000 2.945 170 I HA 0.213 4.384 4.170 0.001 0.000 0.292 170 I C 0.467 176.583 176.117 -0.001 0.000 1.093 170 I CA -0.743 60.596 61.300 0.065 0.000 1.336 170 I CB 0.735 38.789 38.000 0.091 0.000 1.435 170 I HN 0.108 nan 8.210 nan 0.000 0.593 171 Q N 3.397 123.153 119.800 -0.073 0.000 2.325 171 Q HA 0.542 4.883 4.340 0.001 0.000 0.262 171 Q C -1.304 174.591 176.000 -0.176 0.000 0.968 171 Q CA -0.670 55.060 55.803 -0.122 0.000 0.877 171 Q CB 1.517 30.165 28.738 -0.150 0.000 1.253 171 Q HN 0.670 nan 8.270 nan 0.000 0.448 172 I N 3.744 124.223 120.570 -0.153 0.000 2.307 172 I HA 0.267 4.437 4.170 0.001 0.000 0.289 172 I C -0.252 175.809 176.117 -0.093 0.000 1.021 172 I CA -0.266 60.930 61.300 -0.173 0.000 1.224 172 I CB 1.318 39.161 38.000 -0.262 0.000 1.376 172 I HN 0.502 nan 8.210 nan 0.000 0.470 173 Q N 5.700 125.426 119.800 -0.124 0.000 2.356 173 Q HA 0.237 4.577 4.340 0.001 0.000 0.270 173 Q C -0.465 175.513 176.000 -0.037 0.000 1.058 173 Q CA -0.804 54.929 55.803 -0.115 0.000 0.802 173 Q CB 2.283 30.895 28.738 -0.210 0.000 1.303 173 Q HN 0.611 nan 8.270 nan 0.000 0.444 174 E N 3.352 123.557 120.200 0.008 0.000 2.558 174 E HA -0.161 4.189 4.350 0.001 0.000 0.255 174 E C -1.414 175.203 176.600 0.029 0.000 0.968 174 E CA 0.163 56.612 56.400 0.081 0.000 0.939 174 E CB 0.413 30.137 29.700 0.038 0.000 0.921 174 E HN 0.548 nan 8.360 nan 0.000 0.477 175 Y N 4.823 125.104 120.300 -0.031 0.000 2.480 175 Y HA 0.196 4.746 4.550 0.001 0.000 0.341 175 Y C -0.709 175.202 175.900 0.019 0.000 1.031 175 Y CA -0.524 57.550 58.100 -0.044 0.000 1.295 175 Y CB 0.655 39.100 38.460 -0.026 0.000 1.162 175 Y HN 0.271 nan 8.280 nan 0.000 0.523 176 V N 8.636 128.460 119.914 -0.149 0.000 2.364 176 V HA 0.074 4.194 4.120 0.001 0.000 0.272 176 V C -0.265 175.862 176.094 0.055 0.000 1.036 176 V CA -0.854 61.463 62.300 0.029 0.000 0.880 176 V CB 1.052 32.920 31.823 0.075 0.000 0.991 176 V HN 0.605 nan 8.190 nan 0.000 0.460 177 L N 6.533 127.884 121.223 0.213 0.000 2.404 177 L HA 0.700 5.040 4.340 0.001 0.000 0.277 177 L C 0.531 177.501 176.870 0.168 0.000 1.184 177 L CA 0.775 55.773 54.840 0.263 0.000 1.013 177 L CB -0.455 41.755 42.059 0.253 0.000 1.318 177 L HN 0.713 nan 8.230 nan 0.000 0.435 178 G N 2.702 111.593 108.800 0.152 0.000 2.725 178 G HA2 0.559 4.520 3.960 0.001 0.000 0.288 178 G HA3 0.559 4.520 3.960 0.001 0.000 0.288 178 G C -1.220 173.773 174.900 0.156 0.000 1.399 178 G CA -0.288 44.894 45.100 0.137 0.000 0.859 178 G HN 0.492 nan 8.290 nan 0.000 0.479 179 V N -1.014 118.999 119.914 0.165 0.000 2.530 179 V HA 0.516 4.637 4.120 0.001 0.000 0.282 179 V C -2.385 173.807 176.094 0.163 0.000 1.048 179 V CA -2.056 60.344 62.300 0.165 0.000 0.997 179 V CB 0.872 32.781 31.823 0.143 0.000 0.987 179 V HN 0.433 nan 8.190 nan 0.000 0.477 180 P HA 0.304 nan 4.420 nan 0.000 0.264 180 P C -0.654 176.715 177.300 0.114 0.000 1.193 180 P CA 0.222 63.395 63.100 0.123 0.000 0.763 180 P CB 0.855 32.730 31.700 0.291 0.000 0.810 181 V N 5.094 124.968 119.914 -0.066 0.000 2.808 181 V HA 0.350 4.470 4.120 0.001 0.000 0.308 181 V C -1.149 174.838 176.094 -0.178 0.000 1.099 181 V CA -0.437 61.882 62.300 0.032 0.000 0.920 181 V CB 1.953 33.877 31.823 0.169 0.000 1.014 181 V HN 0.337 nan 8.190 nan 0.000 0.425 182 Y N 4.625 124.962 120.300 0.061 0.000 2.681 182 Y HA 0.463 5.013 4.550 0.001 0.000 0.347 182 Y C -2.609 173.169 175.900 -0.203 0.000 1.029 182 Y CA -2.833 55.305 58.100 0.064 0.000 1.279 182 Y CB 1.518 40.092 38.460 0.189 0.000 1.096 182 Y HN 0.433 nan 8.280 nan 0.000 0.580 183 P HA 0.148 nan 4.420 nan 0.000 0.275 183 P C -0.894 176.153 177.300 -0.422 0.000 1.227 183 P CA -0.005 62.806 63.100 -0.480 0.000 0.781 183 P CB 0.499 31.864 31.700 -0.559 0.000 0.906 184 H N 1.374 120.207 119.070 -0.394 0.000 2.511 184 H HA 0.439 4.995 4.556 0.001 0.000 0.328 184 H C -0.508 174.543 175.328 -0.461 0.000 1.044 184 H CA -0.511 55.374 56.048 -0.273 0.000 1.212 184 H CB 0.625 30.334 29.762 -0.087 0.000 1.428 184 H HN 0.402 nan 8.280 nan 0.000 0.483 185 Y N 1.445 121.592 120.300 -0.254 0.000 2.567 185 Y HA 0.402 4.953 4.550 0.001 0.000 0.333 185 Y C -0.717 175.095 175.900 -0.145 0.000 1.106 185 Y CA -1.194 56.666 58.100 -0.402 0.000 1.157 185 Y CB 1.569 39.347 38.460 -1.138 0.000 1.277 185 Y HN 0.529 nan 8.280 nan 0.000 0.490 186 F N 1.838 121.833 119.950 0.076 0.000 2.562 186 F HA 0.395 4.923 4.527 0.002 0.000 0.319 186 F C -1.840 174.158 175.800 0.330 0.000 1.154 186 F CA -1.192 56.931 58.000 0.205 0.000 0.931 186 F CB 0.902 39.996 39.000 0.157 0.000 1.198 186 F HN 0.451 nan 8.300 nan 0.000 0.444 187 Y N 5.043 125.275 120.300 -0.113 0.000 2.353 187 Y HA 0.433 4.984 4.550 0.002 0.000 0.340 187 Y C -0.160 175.647 175.900 -0.156 0.000 0.972 187 Y CA -0.348 57.770 58.100 0.031 0.000 1.157 187 Y CB 1.212 39.783 38.460 0.184 0.000 1.157 187 Y HN 0.533 nan 8.280 nan 0.000 0.495 188 S N 6.148 121.620 115.700 -0.379 0.000 2.439 188 S HA 0.148 4.618 4.470 0.001 0.000 0.282 188 S C 1.111 175.491 174.600 -0.366 0.000 1.170 188 S CA -0.503 57.633 58.200 -0.107 0.000 1.054 188 S CB 0.452 63.721 63.200 0.115 0.000 0.956 188 S HN 0.963 nan 8.310 nan 0.000 0.490 189 K N 3.914 124.259 120.400 -0.090 0.000 2.228 189 K HA 0.015 4.335 4.320 0.001 0.000 0.202 189 K C 1.527 178.077 176.600 -0.084 0.000 1.051 189 K CA 0.858 57.094 56.287 -0.086 0.000 0.960 189 K CB -0.014 32.318 32.500 -0.281 0.000 0.743 189 K HN 0.605 nan 8.250 nan 0.000 0.458 190 V N 1.160 121.059 119.914 -0.026 0.000 2.358 190 V HA -0.180 3.941 4.120 0.001 0.000 0.246 190 V C 1.931 178.020 176.094 -0.009 0.000 1.047 190 V CA 1.707 64.007 62.300 0.001 0.000 1.035 190 V CB -0.338 31.520 31.823 0.059 0.000 0.658 190 V HN 0.292 nan 8.190 nan 0.000 0.452 191 R N -0.801 119.686 120.500 -0.022 0.000 2.334 191 R HA 0.174 4.514 4.340 0.001 0.000 0.216 191 R C 0.186 176.445 176.300 -0.068 0.000 0.905 191 R CA -0.064 56.018 56.100 -0.029 0.000 1.064 191 R CB 0.145 30.443 30.300 -0.003 0.000 1.046 191 R HN 0.494 nan 8.270 nan 0.000 0.508 192 E N 2.085 122.209 120.200 -0.126 0.000 2.210 192 E HA -0.224 4.126 4.350 0.001 0.000 0.201 192 E C -0.606 175.920 176.600 -0.123 0.000 1.339 192 E CA 0.905 57.247 56.400 -0.097 0.000 0.699 192 E CB -0.928 28.790 29.700 0.031 0.000 1.126 192 E HN 0.453 nan 8.360 nan 0.000 0.355 193 E N 0.725 120.675 120.200 -0.417 0.000 2.363 193 E HA 0.375 4.725 4.350 0.001 0.000 0.281 193 E C -1.623 174.853 176.600 -0.206 0.000 0.953 193 E CA -0.881 55.421 56.400 -0.163 0.000 0.778 193 E CB 1.480 31.154 29.700 -0.043 0.000 1.220 193 E HN 0.062 nan 8.360 nan 0.000 0.431 194 L N 2.390 123.721 121.223 0.179 0.000 2.312 194 L HA 0.482 4.822 4.340 0.001 0.000 0.281 194 L C -0.765 176.243 176.870 0.231 0.000 1.070 194 L CA 0.164 55.208 54.840 0.338 0.000 0.805 194 L CB 1.176 43.509 42.059 0.456 0.000 1.174 194 L HN 0.614 nan 8.230 nan 0.000 0.434 195 E N 3.475 123.832 120.200 0.262 0.000 2.256 195 E HA 0.440 4.790 4.350 0.001 0.000 0.267 195 E C -1.585 175.096 176.600 0.134 0.000 0.892 195 E CA -0.961 55.548 56.400 0.183 0.000 0.775 195 E CB 2.331 32.151 29.700 0.201 0.000 1.207 195 E HN 0.459 nan 8.360 nan 0.000 0.420 196 L N 3.181 124.402 121.223 -0.003 0.000 2.257 196 L HA 0.208 4.549 4.340 0.001 0.000 0.290 196 L C 0.246 177.021 176.870 -0.159 0.000 1.044 196 L CA 0.084 54.799 54.840 -0.207 0.000 0.810 196 L CB 0.708 42.541 42.059 -0.377 0.000 1.193 196 L HN 0.726 nan 8.230 nan 0.000 0.425 197 M N 1.984 121.496 119.600 -0.147 0.000 2.216 197 M HA 0.194 4.674 4.480 0.001 0.000 0.264 197 M C 0.625 176.850 176.300 -0.126 0.000 1.080 197 M CA 0.889 56.153 55.300 -0.059 0.000 1.153 197 M CB -1.040 31.572 32.600 0.020 0.000 1.356 197 M HN 0.798 nan 8.290 nan 0.000 0.432 198 S N -1.104 114.454 115.700 -0.236 0.000 2.663 198 S HA 0.702 5.173 4.470 0.001 0.000 0.264 198 S C -0.927 173.349 174.600 -0.540 0.000 1.112 198 S CA -1.182 56.795 58.200 -0.372 0.000 0.823 198 S CB 1.564 64.385 63.200 -0.632 0.000 1.111 198 S HN 0.186 nan 8.310 nan 0.000 0.476 199 I N 1.345 121.628 120.570 -0.477 0.000 2.752 199 I HA 0.575 4.745 4.170 0.001 0.000 0.295 199 I C -1.678 174.403 176.117 -0.060 0.000 1.219 199 I CA -0.543 60.475 61.300 -0.470 0.000 1.030 199 I CB 2.242 40.087 38.000 -0.258 0.000 1.259 199 I HN 0.932 nan 8.210 nan 0.000 0.423 200 D N 4.873 125.291 120.400 0.031 0.000 2.592 200 D HA 0.387 5.027 4.640 0.001 0.000 0.263 200 D C -1.226 175.250 176.300 0.293 0.000 1.132 200 D CA -0.840 53.320 54.000 0.267 0.000 0.996 200 D CB 2.835 43.866 40.800 0.386 0.000 1.442 200 D HN 0.446 nan 8.370 nan 0.000 0.486 201 R N 1.056 121.697 120.500 0.234 0.000 2.310 201 R HA 0.325 4.665 4.340 0.001 0.000 0.324 201 R C -0.231 176.145 176.300 0.126 0.000 0.955 201 R CA -0.691 55.584 56.100 0.291 0.000 0.830 201 R CB 1.364 31.801 30.300 0.229 0.000 1.154 201 R HN 0.471 nan 8.270 nan 0.000 0.458 202 R N 2.895 123.369 120.500 -0.044 0.000 2.590 202 R HA -0.015 4.326 4.340 0.001 0.000 0.274 202 R C -1.173 175.227 176.300 0.168 0.000 1.061 202 R CA 0.048 56.087 56.100 -0.103 0.000 1.081 202 R CB 0.449 30.510 30.300 -0.399 0.000 0.984 202 R HN 0.452 nan 8.270 nan 0.000 0.448 203 Y N 3.368 123.665 120.300 -0.004 0.000 2.353 203 Y HA 0.290 4.840 4.550 0.001 0.000 0.340 203 Y C -0.926 174.989 175.900 0.025 0.000 0.972 203 Y CA -0.895 57.219 58.100 0.023 0.000 1.157 203 Y CB 0.927 39.388 38.460 0.002 0.000 1.157 203 Y HN 0.626 nan 8.280 nan 0.000 0.495 204 E N 2.570 122.762 120.200 -0.013 0.000 2.288 204 E HA 0.483 4.834 4.350 0.001 0.000 0.268 204 E C -1.257 175.234 176.600 -0.183 0.000 0.885 204 E CA -1.003 55.358 56.400 -0.065 0.000 0.767 204 E CB 2.194 31.947 29.700 0.088 0.000 1.220 204 E HN 0.415 nan 8.360 nan 0.000 0.427 205 S N 1.222 116.815 115.700 -0.179 0.000 2.482 205 S HA 0.203 4.673 4.470 0.001 0.000 0.303 205 S C 0.070 174.571 174.600 -0.165 0.000 1.091 205 S CA -0.751 57.335 58.200 -0.190 0.000 1.057 205 S CB 0.519 63.606 63.200 -0.188 0.000 1.031 205 S HN 0.630 nan 8.310 nan 0.000 0.485 206 N N 4.366 122.954 118.700 -0.187 0.000 2.280 206 N HA -0.024 4.717 4.740 0.001 0.000 0.192 206 N C 1.381 176.780 175.510 -0.184 0.000 1.109 206 N CA 0.160 53.105 53.050 -0.174 0.000 0.855 206 N CB -0.222 38.178 38.487 -0.144 0.000 0.974 206 N HN 0.348 nan 8.380 nan 0.000 0.482 207 V N 1.164 120.938 119.914 -0.234 0.000 2.324 207 V HA -0.229 3.891 4.120 0.001 0.000 0.250 207 V C 0.814 176.873 176.094 -0.059 0.000 1.060 207 V CA 2.202 64.387 62.300 -0.191 0.000 1.042 207 V CB -0.375 31.284 31.823 -0.274 0.000 0.650 207 V HN 0.193 nan 8.190 nan 0.000 0.450 208 D N -0.463 119.915 120.400 -0.038 0.000 2.349 208 D HA 0.160 4.801 4.640 0.001 0.000 0.224 208 D C 1.610 177.920 176.300 0.017 0.000 1.029 208 D CA 1.009 55.036 54.000 0.045 0.000 0.879 208 D CB 0.468 41.357 40.800 0.148 0.000 0.906 208 D HN 0.595 nan 8.370 nan 0.000 0.528 209 A N 0.417 123.200 122.820 -0.061 0.000 2.085 209 A HA 0.094 4.415 4.320 0.001 0.000 0.208 209 A C 2.089 179.613 177.584 -0.100 0.000 1.191 209 A CA -0.130 51.862 52.037 -0.075 0.000 0.799 209 A CB -0.277 18.654 19.000 -0.115 0.000 0.877 209 A HN 0.283 nan 8.150 nan 0.000 0.473 210 I N -2.272 118.232 120.570 -0.109 0.000 2.394 210 I HA 0.013 4.184 4.170 0.001 0.000 0.251 210 I C 1.969 178.036 176.117 -0.084 0.000 1.136 210 I CA 1.485 62.705 61.300 -0.133 0.000 1.425 210 I CB -0.642 37.288 38.000 -0.118 0.000 1.079 210 I HN 0.091 nan 8.210 nan 0.000 0.425 211 G N 1.021 109.801 108.800 -0.034 0.000 2.498 211 G HA2 -0.139 3.821 3.960 0.001 0.000 0.219 211 G HA3 -0.139 3.821 3.960 0.001 0.000 0.219 211 G C 1.740 176.635 174.900 -0.008 0.000 1.119 211 G CA 0.206 45.303 45.100 -0.005 0.000 0.766 211 G HN 0.428 nan 8.290 nan 0.000 0.552 212 R N -0.659 119.826 120.500 -0.025 0.000 2.297 212 R HA 0.261 4.601 4.340 0.001 0.000 0.197 212 R C 0.131 176.410 176.300 -0.034 0.000 0.943 212 R CA -0.061 56.027 56.100 -0.019 0.000 1.038 212 R CB 0.187 30.478 30.300 -0.015 0.000 0.957 212 R HN 0.321 nan 8.270 nan 0.000 0.484 213 I N 2.322 122.851 120.570 -0.070 0.000 2.321 213 I HA 0.243 4.414 4.170 0.001 0.000 0.291 213 I C -2.216 173.893 176.117 -0.012 0.000 0.998 213 I CA -2.686 58.574 61.300 -0.067 0.000 1.227 213 I CB 1.394 39.268 38.000 -0.209 0.000 1.368 213 I HN -0.300 nan 8.210 nan 0.000 0.466 214 P HA -0.012 nan 4.420 nan 0.000 0.266 214 P C 0.570 177.895 177.300 0.041 0.000 1.195 214 P CA 0.029 63.149 63.100 0.034 0.000 0.768 214 P CB 0.859 32.586 31.700 0.045 0.000 0.838 215 A N 4.706 127.546 122.820 0.033 0.000 1.948 215 A HA -0.269 4.052 4.320 0.001 0.000 0.220 215 A C 1.823 179.437 177.584 0.049 0.000 1.177 215 A CA 2.183 54.242 52.037 0.036 0.000 0.636 215 A CB -1.099 17.918 19.000 0.029 0.000 0.815 215 A HN 0.716 nan 8.150 nan 0.000 0.449 216 K N -1.349 119.080 120.400 0.049 0.000 2.362 216 K HA -0.091 4.230 4.320 0.001 0.000 0.200 216 K C 0.445 177.087 176.600 0.070 0.000 1.046 216 K CA 1.567 57.884 56.287 0.050 0.000 0.952 216 K CB -0.084 32.440 32.500 0.040 0.000 0.753 216 K HN 0.360 nan 8.250 nan 0.000 0.466 217 D N 0.763 121.225 120.400 0.102 0.000 2.417 217 D HA 0.004 4.645 4.640 0.001 0.000 0.207 217 D C 1.525 177.994 176.300 0.283 0.000 1.075 217 D CA 0.237 54.337 54.000 0.167 0.000 0.851 217 D CB 0.442 41.364 40.800 0.204 0.000 0.976 217 D HN 0.355 nan 8.370 nan 0.000 0.505 218 Q N 0.389 120.313 119.800 0.206 0.000 2.123 218 Q HA 0.004 4.344 4.340 0.001 0.000 0.199 218 Q C 2.346 178.498 176.000 0.252 0.000 0.966 218 Q CA 0.633 56.571 55.803 0.225 0.000 0.845 218 Q CB 0.182 28.967 28.738 0.078 0.000 0.907 218 Q HN 0.272 nan 8.270 nan 0.000 0.439 219 L N 1.337 122.651 121.223 0.152 0.000 2.079 219 L HA -0.206 4.134 4.340 0.001 0.000 0.210 219 L C 2.098 179.026 176.870 0.097 0.000 1.081 219 L CA 1.005 55.908 54.840 0.105 0.000 0.752 219 L CB -0.535 41.562 42.059 0.063 0.000 0.896 219 L HN 0.260 nan 8.230 nan 0.000 0.433 220 E N -0.512 119.730 120.200 0.071 0.000 2.511 220 E HA -0.120 4.231 4.350 0.001 0.000 0.196 220 E C 1.746 178.271 176.600 -0.125 0.000 1.066 220 E CA 0.743 57.116 56.400 -0.044 0.000 0.871 220 E CB -0.275 29.355 29.700 -0.116 0.000 0.863 220 E HN 0.465 nan 8.360 nan 0.000 0.520 221 F N 1.590 121.545 119.950 0.007 0.000 2.615 221 F HA 0.012 4.540 4.527 0.001 0.000 0.297 221 F C 0.598 176.403 175.800 0.009 0.000 1.124 221 F CA 0.491 58.495 58.000 0.006 0.000 1.451 221 F CB 0.081 39.084 39.000 0.005 0.000 1.103 221 F HN -0.087 nan 8.300 nan 0.000 0.569 222 D N 1.108 121.604 120.400 0.160 0.000 2.689 222 D HA -0.247 4.394 4.640 0.001 0.000 0.237 222 D C -0.024 176.349 176.300 0.122 0.000 1.148 222 D CA 0.398 54.462 54.000 0.106 0.000 0.656 222 D CB -1.054 39.783 40.800 0.062 0.000 1.050 222 D HN 0.161 nan 8.370 nan 0.000 0.426 223 M N 1.182 120.863 119.600 0.135 0.000 2.269 223 M HA 0.040 4.521 4.480 0.001 0.000 0.350 223 M C 0.058 176.407 176.300 0.082 0.000 1.429 223 M CA 0.519 55.875 55.300 0.093 0.000 1.063 223 M CB 0.442 33.072 32.600 0.049 0.000 1.841 223 M HN 0.048 nan 8.290 nan 0.000 0.455 224 D N 4.177 124.620 120.400 0.073 0.000 2.381 224 D HA 0.347 4.987 4.640 0.001 0.000 0.235 224 D C -0.411 175.884 176.300 -0.008 0.000 1.068 224 D CA -0.434 53.608 54.000 0.069 0.000 0.832 224 D CB 0.825 41.699 40.800 0.124 0.000 1.101 224 D HN 0.530 nan 8.370 nan 0.000 0.515 225 I N 2.403 122.952 120.570 -0.035 0.000 2.533 225 I HA 0.160 4.330 4.170 0.001 0.000 0.284 225 I C -0.241 175.740 176.117 -0.226 0.000 1.109 225 I CA 0.362 61.575 61.300 -0.145 0.000 1.412 225 I CB 0.212 38.130 38.000 -0.137 0.000 1.396 225 I HN 0.560 nan 8.210 nan 0.000 0.543 226 T N 3.384 117.738 114.554 -0.333 0.000 2.924 226 T HA 0.442 4.792 4.350 0.001 0.000 0.291 226 T C -0.491 173.909 174.700 -0.499 0.000 1.045 226 T CA -0.486 61.442 62.100 -0.287 0.000 1.015 226 T CB 1.351 70.147 68.868 -0.119 0.000 1.103 226 T HN 0.422 nan 8.240 nan 0.000 0.496 227 Y N -0.102 120.153 120.300 -0.075 0.000 2.699 227 Y HA 0.311 4.861 4.550 0.001 0.000 0.282 227 Y C 0.876 176.719 175.900 -0.096 0.000 1.058 227 Y CA -0.969 57.080 58.100 -0.085 0.000 1.194 227 Y CB 0.014 38.389 38.460 -0.142 0.000 1.193 227 Y HN 0.634 nan 8.280 nan 0.000 0.562 228 T N 1.572 116.124 114.554 -0.004 0.000 2.817 228 T HA 0.126 4.476 4.350 0.001 0.000 0.295 228 T C 0.492 175.183 174.700 -0.014 0.000 0.958 228 T CA -0.081 62.011 62.100 -0.014 0.000 1.157 228 T CB 0.582 69.430 68.868 -0.032 0.000 0.898 228 T HN -0.030 nan 8.240 nan 0.000 0.536 229 V N 5.953 125.871 119.914 0.007 0.000 2.529 229 V HA 0.046 4.166 4.120 0.001 0.000 0.292 229 V C 0.933 177.021 176.094 -0.011 0.000 1.028 229 V CA 0.088 62.394 62.300 0.010 0.000 1.074 229 V CB 0.319 32.160 31.823 0.030 0.000 0.958 229 V HN 0.798 nan 8.190 nan 0.000 0.481 230 I N 2.831 123.382 120.570 -0.032 0.000 3.565 230 I HA 0.413 4.583 4.170 0.001 0.000 0.287 230 I C 1.092 177.219 176.117 0.015 0.000 1.193 230 I CA 1.154 62.427 61.300 -0.045 0.000 1.402 230 I CB -0.041 37.862 38.000 -0.162 0.000 1.284 230 I HN 0.744 nan 8.210 nan 0.000 0.454 231 G N 0.628 109.476 108.800 0.080 0.000 2.650 231 G HA2 0.409 4.370 3.960 0.001 0.000 0.310 231 G HA3 0.409 4.370 3.960 0.001 0.000 0.310 231 G C -1.469 173.493 174.900 0.103 0.000 1.270 231 G CA -0.465 44.699 45.100 0.108 0.000 0.810 231 G HN 0.053 nan 8.290 nan 0.000 0.493 232 N N -0.640 118.088 118.700 0.047 0.000 2.308 232 N HA 0.501 5.242 4.740 0.001 0.000 0.283 232 N C -1.598 173.881 175.510 -0.053 0.000 1.105 232 N CA -0.379 52.669 53.050 -0.004 0.000 0.840 232 N CB 2.785 41.245 38.487 -0.044 0.000 1.633 232 N HN 0.374 nan 8.380 nan 0.000 0.476 233 I N 2.140 122.691 120.570 -0.032 0.000 2.436 233 I HA 0.329 4.499 4.170 0.001 0.000 0.289 233 I C -2.250 173.887 176.117 0.034 0.000 1.010 233 I CA -2.074 59.191 61.300 -0.058 0.000 1.098 233 I CB 2.484 40.426 38.000 -0.096 0.000 1.266 233 I HN 0.167 nan 8.210 nan 0.000 0.434 234 P HA 0.268 nan 4.420 nan 0.000 0.271 234 P C -0.923 176.482 177.300 0.176 0.000 1.216 234 P CA 0.105 63.327 63.100 0.202 0.000 0.771 234 P CB 0.874 32.653 31.700 0.131 0.000 0.864 235 I N 0.791 121.491 120.570 0.217 0.000 3.074 235 I HA 0.743 4.914 4.170 0.001 0.000 0.310 235 I C -0.604 175.577 176.117 0.107 0.000 1.153 235 I CA -1.529 59.841 61.300 0.117 0.000 0.993 235 I CB 2.439 40.488 38.000 0.081 0.000 1.237 235 I HN 0.167 nan 8.210 nan 0.000 0.443 236 V N 1.712 121.657 119.914 0.052 0.000 2.919 236 V HA 0.651 4.772 4.120 0.001 0.000 0.316 236 V C -0.460 175.650 176.094 0.025 0.000 1.077 236 V CA -0.841 61.504 62.300 0.075 0.000 0.977 236 V CB 1.713 33.500 31.823 -0.060 0.000 1.039 236 V HN 0.815 nan 8.190 nan 0.000 0.441 237 L N 2.011 123.260 121.223 0.045 0.000 2.375 237 L HA 0.575 4.916 4.340 0.001 0.000 0.268 237 L C 0.820 177.636 176.870 -0.090 0.000 1.058 237 L CA -0.827 53.944 54.840 -0.114 0.000 0.803 237 L CB 1.195 43.111 42.059 -0.238 0.000 1.212 237 L HN 0.843 nan 8.230 nan 0.000 0.451 238 R N 1.421 121.823 120.500 -0.163 0.000 2.504 238 R HA -0.112 4.228 4.340 0.001 0.000 0.291 238 R C 1.065 177.308 176.300 -0.096 0.000 0.974 238 R CA 0.307 56.332 56.100 -0.125 0.000 1.077 238 R CB 0.425 30.630 30.300 -0.159 0.000 0.926 238 R HN 0.727 nan 8.270 nan 0.000 0.407 239 E N 2.293 122.464 120.200 -0.048 0.000 2.085 239 E HA -0.218 4.132 4.350 0.001 0.000 0.194 239 E C 1.305 177.888 176.600 -0.029 0.000 0.994 239 E CA 1.813 58.202 56.400 -0.018 0.000 0.801 239 E CB 0.059 29.756 29.700 -0.005 0.000 0.743 239 E HN 0.827 nan 8.360 nan 0.000 0.453 240 S N -0.139 115.539 115.700 -0.036 0.000 2.547 240 S HA -0.063 4.407 4.470 0.001 0.000 0.235 240 S C 1.748 176.332 174.600 -0.026 0.000 0.980 240 S CA 0.503 58.688 58.200 -0.024 0.000 0.941 240 S CB -0.199 62.990 63.200 -0.018 0.000 0.763 240 S HN 0.305 nan 8.310 nan 0.000 0.532 241 L N 0.050 121.234 121.223 -0.065 0.000 2.477 241 L HA 0.273 4.613 4.340 0.001 0.000 0.220 241 L C 2.142 178.983 176.870 -0.048 0.000 1.106 241 L CA 0.146 54.948 54.840 -0.063 0.000 0.851 241 L CB -0.362 41.557 42.059 -0.233 0.000 0.994 241 L HN 0.290 nan 8.230 nan 0.000 0.462 242 L N -0.785 120.396 121.223 -0.069 0.000 2.046 242 L HA -0.233 4.107 4.340 0.001 0.000 0.208 242 L C 2.617 179.466 176.870 -0.036 0.000 1.077 242 L CA 1.113 55.901 54.840 -0.087 0.000 0.747 242 L CB -0.368 41.645 42.059 -0.078 0.000 0.896 242 L HN 0.319 nan 8.230 nan 0.000 0.432 243 M N 0.685 120.282 119.600 -0.004 0.000 2.117 243 M HA -0.246 4.235 4.480 0.001 0.000 0.262 243 M C 1.830 178.156 176.300 0.043 0.000 1.065 243 M CA 2.144 57.457 55.300 0.021 0.000 1.114 243 M CB -0.424 32.189 32.600 0.022 0.000 1.361 243 M HN 0.297 nan 8.290 nan 0.000 0.408 244 D N -1.005 119.427 120.400 0.054 0.000 2.117 244 D HA -0.149 4.491 4.640 0.001 0.000 0.197 244 D C 1.728 178.094 176.300 0.111 0.000 0.987 244 D CA 1.639 55.690 54.000 0.085 0.000 0.829 244 D CB -0.217 40.650 40.800 0.111 0.000 0.961 244 D HN 0.245 nan 8.370 nan 0.000 0.460 245 V N 0.293 120.255 119.914 0.080 0.000 2.407 245 V HA -0.175 3.945 4.120 0.001 0.000 0.248 245 V C 2.536 178.754 176.094 0.208 0.000 1.055 245 V CA 1.408 63.755 62.300 0.079 0.000 1.049 245 V CB -0.363 31.388 31.823 -0.120 0.000 0.662 245 V HN 0.340 nan 8.190 nan 0.000 0.455 246 I N -0.546 120.108 120.570 0.141 0.000 2.286 246 I HA -0.179 3.992 4.170 0.001 0.000 0.245 246 I C 2.493 178.708 176.117 0.164 0.000 1.104 246 I CA 1.320 62.739 61.300 0.199 0.000 1.397 246 I CB -0.343 37.716 38.000 0.099 0.000 1.072 246 I HN 0.342 nan 8.210 nan 0.000 0.417 247 E N 1.064 121.329 120.200 0.107 0.000 2.085 247 E HA -0.256 4.095 4.350 0.001 0.000 0.194 247 E C 2.338 178.973 176.600 0.059 0.000 0.994 247 E CA 1.365 57.809 56.400 0.074 0.000 0.801 247 E CB -0.213 29.520 29.700 0.056 0.000 0.743 247 E HN 0.518 nan 8.360 nan 0.000 0.453 248 A N 1.304 124.173 122.820 0.083 0.000 1.883 248 A HA -0.170 4.150 4.320 0.001 0.000 0.217 248 A C 2.479 180.045 177.584 -0.031 0.000 1.186 248 A CA 1.964 54.032 52.037 0.051 0.000 0.624 248 A CB -1.365 17.725 19.000 0.150 0.000 0.822 248 A HN 0.384 nan 8.150 nan 0.000 0.444 249 G N -0.557 108.205 108.800 -0.063 0.000 2.440 249 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 249 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 249 G C 1.392 176.256 174.900 -0.060 0.000 1.154 249 G CA 1.053 45.989 45.100 -0.273 0.000 0.767 249 G HN 0.513 nan 8.290 nan 0.000 0.552 250 E N 0.621 120.832 120.200 0.019 0.000 2.085 250 E HA -0.122 4.229 4.350 0.001 0.000 0.194 250 E C 2.704 179.278 176.600 -0.044 0.000 0.994 250 E CA 0.808 57.221 56.400 0.022 0.000 0.801 250 E CB -0.261 29.473 29.700 0.057 0.000 0.743 250 E HN 0.441 nan 8.360 nan 0.000 0.453 251 R N 0.280 120.751 120.500 -0.047 0.000 2.090 251 R HA -0.028 4.312 4.340 0.001 0.000 0.228 251 R C 2.531 178.779 176.300 -0.087 0.000 1.110 251 R CA 0.714 56.780 56.100 -0.058 0.000 0.973 251 R CB -0.258 30.016 30.300 -0.043 0.000 0.869 251 R HN 0.009 nan 8.270 nan 0.000 0.440 252 V N 0.639 120.461 119.914 -0.154 0.000 2.295 252 V HA -0.218 3.903 4.120 0.001 0.000 0.246 252 V C 2.337 178.339 176.094 -0.153 0.000 1.049 252 V CA 1.587 63.745 62.300 -0.237 0.000 1.024 252 V CB -0.247 31.291 31.823 -0.475 0.000 0.648 252 V HN 0.110 nan 8.190 nan 0.000 0.447 253 V N -0.105 119.641 119.914 -0.279 0.000 2.295 253 V HA -0.264 3.856 4.120 0.001 0.000 0.246 253 V C 2.473 178.420 176.094 -0.245 0.000 1.049 253 V CA 2.288 64.383 62.300 -0.341 0.000 1.024 253 V CB -0.663 30.876 31.823 -0.474 0.000 0.648 253 V HN 0.497 nan 8.190 nan 0.000 0.447 254 K N 1.051 121.346 120.400 -0.175 0.000 2.026 254 K HA -0.099 4.222 4.320 0.001 0.000 0.208 254 K C 2.084 178.613 176.600 -0.118 0.000 1.048 254 K CA 1.808 58.017 56.287 -0.131 0.000 0.929 254 K CB -0.835 31.616 32.500 -0.083 0.000 0.713 254 K HN 0.379 nan 8.250 nan 0.000 0.439 255 A N 0.502 123.278 122.820 -0.074 0.000 1.908 255 A HA -0.095 4.225 4.320 0.001 0.000 0.218 255 A C 2.366 179.795 177.584 -0.258 0.000 1.181 255 A CA 2.161 54.148 52.037 -0.082 0.000 0.627 255 A CB -1.086 17.956 19.000 0.070 0.000 0.818 255 A HN 0.429 nan 8.150 nan 0.000 0.445 256 A N -0.205 122.461 122.820 -0.258 0.000 1.933 256 A HA -0.173 4.147 4.320 0.001 0.000 0.218 256 A C 1.863 179.195 177.584 -0.420 0.000 1.175 256 A CA 1.598 53.303 52.037 -0.553 0.000 0.628 256 A CB -0.516 18.250 19.000 -0.391 0.000 0.814 256 A HN 0.657 nan 8.150 nan 0.000 0.444 257 E N -0.128 119.915 120.200 -0.262 0.000 2.204 257 E HA -0.181 4.169 4.350 0.001 0.000 0.194 257 E C 1.677 178.175 176.600 -0.171 0.000 0.989 257 E CA 1.221 57.513 56.400 -0.180 0.000 0.824 257 E CB -0.069 29.551 29.700 -0.134 0.000 0.756 257 E HN 0.946 nan 8.360 nan 0.000 0.477 258 E N -0.096 119.984 120.200 -0.199 0.000 2.476 258 E HA 0.032 4.383 4.350 0.001 0.000 0.199 258 E C 1.695 178.171 176.600 -0.206 0.000 1.021 258 E CA 0.071 56.373 56.400 -0.163 0.000 0.907 258 E CB 0.280 29.910 29.700 -0.118 0.000 0.974 258 E HN 0.237 nan 8.360 nan 0.000 0.489 259 L N 0.285 121.293 121.223 -0.359 0.000 2.445 259 L HA 0.264 4.605 4.340 0.001 0.000 0.207 259 L C 2.230 178.827 176.870 -0.456 0.000 1.053 259 L CA 0.534 55.094 54.840 -0.467 0.000 0.841 259 L CB 0.201 41.701 42.059 -0.932 0.000 1.074 259 L HN 0.149 nan 8.230 nan 0.000 0.479 260 M N -2.264 116.994 119.600 -0.570 0.000 2.540 260 M HA 0.494 4.975 4.480 0.001 0.000 0.404 260 M C 0.709 176.846 176.300 -0.271 0.000 1.133 260 M CA 0.384 55.410 55.300 -0.456 0.000 0.900 260 M CB 1.214 33.300 32.600 -0.857 0.000 1.540 260 M HN 0.075 nan 8.290 nan 0.000 0.539 261 G N 0.838 109.520 108.800 -0.197 0.000 2.176 261 G HA2 0.098 4.059 3.960 0.001 0.000 0.252 261 G HA3 0.098 4.059 3.960 0.001 0.000 0.252 261 G C 0.449 175.355 174.900 0.009 0.000 1.024 261 G CA 0.267 45.323 45.100 -0.072 0.000 0.755 261 G HN 1.654 nan 8.290 nan 0.000 0.507 262 G N -2.019 106.719 108.800 -0.103 0.000 2.587 262 G HA2 0.393 4.354 3.960 0.001 0.000 0.686 262 G HA3 0.393 4.354 3.960 0.001 0.000 0.686 262 G C -0.922 173.902 174.900 -0.127 0.000 1.236 262 G CA -0.128 44.968 45.100 -0.006 0.000 0.820 262 G HN 1.815 nan 8.290 nan 0.000 0.645 263 L N 0.807 121.962 121.223 -0.113 0.000 2.406 263 L HA 0.965 5.305 4.340 0.001 0.000 0.272 263 L C -0.537 176.323 176.870 -0.017 0.000 0.980 263 L CA -0.711 53.990 54.840 -0.233 0.000 0.831 263 L CB 1.187 43.071 42.059 -0.291 0.000 1.253 263 L HN 1.276 nan 8.230 nan 0.000 0.406 264 W N 4.203 125.439 121.300 -0.106 0.000 3.032 264 W HA 0.943 5.604 4.660 0.001 0.000 0.341 264 W C 0.171 176.589 176.519 -0.168 0.000 1.202 264 W CA -0.439 56.893 57.345 -0.021 0.000 1.132 264 W CB 0.384 29.857 29.460 0.021 0.000 1.465 264 W HN 1.029 nan 8.180 nan 0.000 0.576 265 G N 0.716 109.456 108.800 -0.101 0.000 2.615 265 G HA2 -0.071 3.890 3.960 0.001 0.000 0.218 265 G HA3 -0.071 3.890 3.960 0.001 0.000 0.218 265 G C -2.777 172.046 174.900 -0.130 0.000 1.339 265 G CA -0.585 44.362 45.100 -0.254 0.000 0.884 265 G HN 0.675 nan 8.290 nan 0.000 0.559 266 P HA 0.616 nan 4.420 nan 0.000 0.278 266 P C -0.570 176.964 177.300 0.390 0.000 1.238 266 P CA 0.184 63.499 63.100 0.358 0.000 0.794 266 P CB 0.691 32.621 31.700 0.383 0.000 0.955 267 F N -0.213 119.873 119.950 0.225 0.000 2.779 267 F HA 0.680 5.208 4.527 0.001 0.000 0.316 267 F C -1.863 174.136 175.800 0.332 0.000 1.164 267 F CA -1.107 57.008 58.000 0.193 0.000 0.924 267 F CB 0.664 39.708 39.000 0.073 0.000 1.348 267 F HN 0.547 nan 8.300 nan 0.000 0.467 268 C N 2.272 121.836 119.300 0.440 0.000 2.783 268 C HA 0.770 5.230 4.460 0.001 0.000 0.312 268 C C -1.352 173.886 174.990 0.414 0.000 1.182 268 C CA -0.782 58.493 59.018 0.427 0.000 1.432 268 C CB 1.119 29.101 27.740 0.404 0.000 1.933 268 C HN 0.903 nan 8.230 nan 0.000 0.473 269 L N 5.306 126.800 121.223 0.450 0.000 2.265 269 L HA 0.474 4.815 4.340 0.001 0.000 0.289 269 L C 0.074 177.083 176.870 0.232 0.000 1.033 269 L CA -0.015 54.991 54.840 0.277 0.000 0.814 269 L CB 1.000 43.249 42.059 0.317 0.000 1.203 269 L HN 0.677 nan 8.230 nan 0.000 0.423 270 E N 3.154 123.405 120.200 0.085 0.000 2.130 270 E HA 0.591 4.942 4.350 0.001 0.000 0.284 270 E C 0.126 176.503 176.600 -0.372 0.000 1.018 270 E CA -0.318 56.059 56.400 -0.037 0.000 0.817 270 E CB 2.013 31.838 29.700 0.209 0.000 1.078 270 E HN 0.804 nan 8.360 nan 0.000 0.396 271 G N 1.208 109.660 108.800 -0.579 0.000 2.650 271 G HA2 0.519 4.480 3.960 0.001 0.000 0.310 271 G HA3 0.519 4.480 3.960 0.001 0.000 0.310 271 G C -1.003 173.499 174.900 -0.663 0.000 1.270 271 G CA -0.331 44.150 45.100 -1.032 0.000 0.810 271 G HN 0.420 nan 8.290 nan 0.000 0.493 272 V N -2.891 116.641 119.914 -0.637 0.000 3.040 272 V HA 0.871 4.992 4.120 0.001 0.000 0.312 272 V C -1.293 174.737 176.094 -0.107 0.000 1.115 272 V CA -1.260 60.920 62.300 -0.201 0.000 0.998 272 V CB 1.940 33.708 31.823 -0.092 0.000 1.042 272 V HN 0.592 nan 8.190 nan 0.000 0.433 273 F N 1.919 121.894 119.950 0.041 0.000 2.411 273 F HA 0.655 5.182 4.527 0.001 0.000 0.352 273 F C 1.059 176.883 175.800 0.039 0.000 1.123 273 F CA -0.106 57.928 58.000 0.056 0.000 1.044 273 F CB 2.071 41.082 39.000 0.019 0.000 1.135 273 F HN 0.879 nan 8.300 nan 0.000 0.461 274 T N 1.178 115.832 114.554 0.168 0.000 2.874 274 T HA 0.281 4.632 4.350 0.001 0.000 0.281 274 T C -1.938 172.850 174.700 0.147 0.000 0.994 274 T CA -1.868 60.307 62.100 0.125 0.000 1.015 274 T CB 1.352 70.257 68.868 0.062 0.000 1.028 274 T HN 0.257 nan 8.240 nan 0.000 0.523 275 P HA -0.064 nan 4.420 nan 0.000 0.221 275 P C 0.807 178.156 177.300 0.081 0.000 1.145 275 P CA 0.944 64.096 63.100 0.088 0.000 0.795 275 P CB -0.121 31.621 31.700 0.070 0.000 0.775 276 D N -0.782 119.667 120.400 0.081 0.000 2.319 276 D HA -0.013 4.628 4.640 0.001 0.000 0.230 276 D C 0.722 177.079 176.300 0.094 0.000 1.094 276 D CA -0.219 53.823 54.000 0.070 0.000 0.856 276 D CB -0.902 39.929 40.800 0.051 0.000 0.915 276 D HN 0.114 nan 8.370 nan 0.000 0.517 277 L N -1.019 120.294 121.223 0.149 0.000 4.351 277 L HA -0.208 4.132 4.340 0.001 0.000 0.410 277 L C -0.416 176.618 176.870 0.274 0.000 1.150 277 L CA 0.594 55.577 54.840 0.239 0.000 0.961 277 L CB -1.901 40.246 42.059 0.146 0.000 2.130 277 L HN 0.167 nan 8.230 nan 0.000 0.787 278 E N 0.447 120.734 120.200 0.146 0.000 2.283 278 E HA 0.305 4.656 4.350 0.001 0.000 0.278 278 E C -0.362 176.103 176.600 -0.225 0.000 1.027 278 E CA -0.717 55.687 56.400 0.007 0.000 0.843 278 E CB 1.236 30.918 29.700 -0.030 0.000 1.062 278 E HN 0.094 nan 8.360 nan 0.000 0.401 279 F N 4.162 123.750 119.950 -0.603 0.000 2.375 279 F HA 0.203 4.731 4.527 0.001 0.000 0.362 279 F C -0.805 174.665 175.800 -0.551 0.000 1.129 279 F CA -1.009 56.402 58.000 -0.981 0.000 1.154 279 F CB 0.411 38.855 39.000 -0.927 0.000 1.205 279 F HN 0.066 nan 8.300 nan 0.000 0.513 280 V N 7.273 126.762 119.914 -0.707 0.000 2.370 280 V HA 0.349 4.470 4.120 0.001 0.000 0.279 280 V C -0.239 175.235 176.094 -1.033 0.000 1.029 280 V CA -0.806 61.092 62.300 -0.670 0.000 0.870 280 V CB 1.248 32.843 31.823 -0.380 0.000 0.984 280 V HN 0.460 nan 8.190 nan 0.000 0.451 281 V N 5.688 125.046 119.914 -0.927 0.000 2.427 281 V HA 0.362 4.482 4.120 0.001 0.000 0.286 281 V C 0.504 176.303 176.094 -0.491 0.000 1.034 281 V CA -0.028 61.730 62.300 -0.903 0.000 0.893 281 V CB 1.310 32.681 31.823 -0.754 0.000 0.982 281 V HN 0.800 nan 8.190 nan 0.000 0.452 282 F N 1.804 121.580 119.950 -0.290 0.000 2.317 282 F HA 0.184 4.712 4.527 0.001 0.000 0.293 282 F C 1.159 176.873 175.800 -0.144 0.000 1.085 282 F CA 0.152 58.034 58.000 -0.196 0.000 1.390 282 F CB 0.543 39.449 39.000 -0.156 0.000 1.077 282 F HN 0.628 nan 8.300 nan 0.000 0.517 283 E N 0.108 120.324 120.200 0.028 0.000 2.407 283 E HA 0.396 4.747 4.350 0.001 0.000 0.279 283 E C -1.396 175.166 176.600 -0.063 0.000 1.012 283 E CA -0.821 55.575 56.400 -0.007 0.000 0.800 283 E CB 1.544 31.284 29.700 0.066 0.000 1.276 283 E HN 0.040 nan 8.360 nan 0.000 0.452 284 I N 2.082 122.570 120.570 -0.137 0.000 2.297 284 I HA 0.177 4.347 4.170 0.001 0.000 0.291 284 I C 0.026 176.117 176.117 -0.043 0.000 1.033 284 I CA -0.520 60.658 61.300 -0.204 0.000 1.253 284 I CB 1.521 39.107 38.000 -0.690 0.000 1.396 284 I HN 0.432 nan 8.210 nan 0.000 0.476 285 S N 5.876 121.631 115.700 0.090 0.000 2.642 285 S HA 0.420 4.891 4.470 0.001 0.000 0.309 285 S C 0.677 175.391 174.600 0.191 0.000 1.125 285 S CA -0.728 57.560 58.200 0.147 0.000 1.055 285 S CB 0.118 63.431 63.200 0.190 0.000 1.157 285 S HN 0.690 nan 8.310 nan 0.000 0.513 286 A N 6.167 129.080 122.820 0.154 0.000 3.051 286 A HA 0.481 4.802 4.320 0.001 0.000 0.257 286 A C 0.580 178.268 177.584 0.173 0.000 1.785 286 A CA -0.492 51.651 52.037 0.176 0.000 1.420 286 A CB -0.686 18.421 19.000 0.177 0.000 1.063 286 A HN 0.921 nan 8.150 nan 0.000 0.630 287 R N -0.624 120.002 120.500 0.210 0.000 2.780 287 R HA 0.472 4.812 4.340 0.001 0.000 0.280 287 R C -0.889 175.525 176.300 0.190 0.000 1.016 287 R CA -1.002 55.197 56.100 0.164 0.000 0.854 287 R CB 0.540 30.906 30.300 0.110 0.000 1.293 287 R HN 0.180 nan 8.270 nan 0.000 0.483 288 I N 2.662 123.332 120.570 0.168 0.000 2.618 288 I HA 0.157 4.328 4.170 0.001 0.000 0.284 288 I C -0.020 176.227 176.117 0.218 0.000 1.146 288 I CA -0.443 60.961 61.300 0.173 0.000 1.425 288 I CB 0.828 38.924 38.000 0.159 0.000 1.383 288 I HN 0.503 nan 8.210 nan 0.000 0.562 289 V N 5.017 125.022 119.914 0.152 0.000 2.850 289 V HA 0.628 4.749 4.120 0.001 0.000 0.315 289 V C 1.020 177.132 176.094 0.030 0.000 1.064 289 V CA -0.029 62.385 62.300 0.191 0.000 0.979 289 V CB 1.217 33.112 31.823 0.121 0.000 1.039 289 V HN 0.872 nan 8.190 nan 0.000 0.452 290 A N 2.091 124.877 122.820 -0.057 0.000 2.070 290 A HA 0.076 4.396 4.320 0.001 0.000 0.220 290 A C 2.089 179.560 177.584 -0.188 0.000 1.159 290 A CA 1.835 53.685 52.037 -0.311 0.000 0.656 290 A CB -1.266 17.530 19.000 -0.341 0.000 0.800 290 A HN 1.578 nan 8.150 nan 0.000 0.453 291 G N -0.073 108.638 108.800 -0.149 0.000 2.462 291 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 291 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 291 G C 1.652 176.561 174.900 0.016 0.000 1.121 291 G CA 1.891 46.971 45.100 -0.034 0.000 0.758 291 G HN 0.720 nan 8.290 nan 0.000 0.559 292 T N -1.058 113.370 114.554 -0.211 0.000 3.007 292 T HA -0.067 4.284 4.350 0.001 0.000 0.270 292 T C 2.063 176.799 174.700 0.059 0.000 1.107 292 T CA 1.085 63.206 62.100 0.035 0.000 1.118 292 T CB -0.265 68.557 68.868 -0.076 0.000 0.889 292 T HN 0.149 nan 8.240 nan 0.000 0.506 293 N N 1.784 120.436 118.700 -0.080 0.000 2.272 293 N HA 0.004 4.744 4.740 0.001 0.000 0.185 293 N C 1.705 177.101 175.510 -0.190 0.000 1.014 293 N CA 1.131 54.103 53.050 -0.131 0.000 0.870 293 N CB -0.431 37.952 38.487 -0.173 0.000 0.975 293 N HN 0.556 nan 8.380 nan 0.000 0.433 294 I N -0.639 119.730 120.570 -0.336 0.000 2.454 294 I HA -0.189 3.982 4.170 0.001 0.000 0.254 294 I C 0.281 176.027 176.117 -0.618 0.000 1.156 294 I CA 0.914 61.838 61.300 -0.626 0.000 1.433 294 I CB -0.262 37.053 38.000 -1.142 0.000 1.082 294 I HN -0.061 nan 8.210 nan 0.000 0.432 295 F N -0.271 119.688 119.950 0.014 0.000 2.983 295 F HA 0.239 4.766 4.527 0.000 0.000 0.307 295 F C 1.471 177.274 175.800 0.004 0.000 1.218 295 F CA -0.232 57.789 58.000 0.035 0.000 1.323 295 F CB -0.655 38.384 39.000 0.065 0.000 0.989 295 F HN -0.255 nan 8.300 nan 0.000 0.509 296 V N 0.279 120.230 119.914 0.062 0.000 2.332 296 V HA -0.315 3.805 4.120 0.001 0.000 0.248 296 V C 1.794 177.926 176.094 0.062 0.000 1.055 296 V CA 1.911 64.228 62.300 0.028 0.000 1.038 296 V CB -0.419 31.394 31.823 -0.017 0.000 0.651 296 V HN 0.455 nan 8.190 nan 0.000 0.450 297 N N 0.097 118.870 118.700 0.121 0.000 2.466 297 N HA 0.356 5.097 4.740 0.001 0.000 0.251 297 N C 0.320 176.039 175.510 0.349 0.000 1.164 297 N CA 0.798 53.970 53.050 0.203 0.000 0.888 297 N CB -0.110 38.499 38.487 0.203 0.000 1.177 297 N HN 0.567 nan 8.380 nan 0.000 0.498 298 G N -0.481 108.427 108.800 0.180 0.000 2.829 298 G HA2 -0.154 3.807 3.960 0.001 0.000 0.628 298 G HA3 -0.154 3.807 3.960 0.001 0.000 0.628 298 G C -0.441 174.667 174.900 0.347 0.000 1.412 298 G CA -0.213 44.929 45.100 0.071 0.000 0.864 298 G HN 0.751 nan 8.290 nan 0.000 0.544 299 S N -0.646 115.176 115.700 0.203 0.000 2.709 299 S HA 0.842 5.313 4.470 0.001 0.000 0.302 299 S C -1.748 172.965 174.600 0.189 0.000 1.127 299 S CA -0.593 57.689 58.200 0.135 0.000 0.905 299 S CB 2.553 65.505 63.200 -0.413 0.000 1.151 299 S HN 0.448 nan 8.310 nan 0.000 0.510 300 P HA 0.017 nan 4.420 nan 0.000 0.225 300 P C 0.207 177.341 177.300 -0.277 0.000 1.148 300 P CA 1.109 64.112 63.100 -0.160 0.000 0.779 300 P CB -0.176 31.290 31.700 -0.390 0.000 0.780 301 Y N -1.004 119.282 120.300 -0.024 0.000 2.343 301 Y HA -0.058 4.493 4.550 0.001 0.000 0.294 301 Y C 2.637 178.537 175.900 -0.000 0.000 1.122 301 Y CA 1.522 59.596 58.100 -0.044 0.000 1.173 301 Y CB -1.560 36.824 38.460 -0.126 0.000 1.077 301 Y HN -0.007 nan 8.280 nan 0.000 0.542 302 T N -3.106 111.527 114.554 0.132 0.000 2.821 302 T HA -0.242 4.109 4.350 0.001 0.000 0.267 302 T C 1.532 176.286 174.700 0.090 0.000 1.046 302 T CA 1.205 63.377 62.100 0.119 0.000 1.139 302 T CB -0.835 68.016 68.868 -0.027 0.000 0.871 302 T HN 0.428 nan 8.240 nan 0.000 0.454 303 W N 1.110 122.465 121.300 0.091 0.000 2.611 303 W HA 0.323 4.982 4.660 -0.001 0.000 0.251 303 W C 1.886 178.418 176.519 0.021 0.000 1.265 303 W CA -0.291 57.089 57.345 0.058 0.000 1.295 303 W CB -0.314 29.154 29.460 0.015 0.000 1.129 303 W HN 0.240 nan 8.180 nan 0.000 0.630 304 L N 0.400 121.734 121.223 0.185 0.000 2.291 304 L HA -0.067 4.274 4.340 0.001 0.000 0.214 304 L C 2.322 179.209 176.870 0.028 0.000 1.120 304 L CA 1.232 56.127 54.840 0.092 0.000 0.799 304 L CB -0.336 41.760 42.059 0.063 0.000 0.925 304 L HN 0.093 nan 8.230 nan 0.000 0.446 305 R N -2.889 117.590 120.500 -0.034 0.000 2.521 305 R HA 0.166 4.506 4.340 0.001 0.000 0.289 305 R C -0.490 175.570 176.300 -0.399 0.000 0.936 305 R CA -0.333 55.631 56.100 -0.226 0.000 1.089 305 R CB 0.280 30.381 30.300 -0.332 0.000 1.348 305 R HN 0.010 nan 8.270 nan 0.000 0.536 306 Y N 1.364 121.622 120.300 -0.071 0.000 2.524 306 Y HA 0.221 4.771 4.550 -0.000 0.000 0.344 306 Y C 0.202 176.052 175.900 -0.083 0.000 1.012 306 Y CA -1.420 56.601 58.100 -0.132 0.000 1.068 306 Y CB 1.714 40.007 38.460 -0.277 0.000 1.249 306 Y HN 0.034 nan 8.280 nan 0.000 0.468 307 D N -0.437 120.042 120.400 0.132 0.000 2.328 307 D HA 0.059 4.699 4.640 0.001 0.000 0.226 307 D C -0.061 176.316 176.300 0.129 0.000 1.066 307 D CA 0.051 54.151 54.000 0.166 0.000 0.861 307 D CB 0.124 40.999 40.800 0.124 0.000 0.912 307 D HN 0.568 nan 8.370 nan 0.000 0.521 308 R N -1.120 119.271 120.500 -0.182 0.000 2.739 308 R HA 0.510 4.850 4.340 0.001 0.000 0.271 308 R C -3.240 172.564 176.300 -0.826 0.000 1.010 308 R CA -1.918 54.004 56.100 -0.297 0.000 0.897 308 R CB 0.485 30.702 30.300 -0.138 0.000 1.236 308 R HN -0.255 nan 8.270 nan 0.000 0.466 309 P HA 0.066 nan 4.420 nan 0.000 0.266 309 P C -0.598 176.444 177.300 -0.431 0.000 1.215 309 P CA -0.218 62.600 63.100 -0.471 0.000 0.763 309 P CB 0.955 32.669 31.700 0.024 0.000 0.806 310 V N 3.618 123.227 119.914 -0.510 0.000 2.419 310 V HA 0.188 4.308 4.120 0.001 0.000 0.287 310 V C 0.777 176.702 176.094 -0.282 0.000 1.017 310 V CA -0.459 61.557 62.300 -0.474 0.000 0.844 310 V CB 1.339 32.656 31.823 -0.844 0.000 1.011 310 V HN 0.676 nan 8.190 nan 0.000 0.429 311 S N 2.953 118.546 115.700 -0.179 0.000 2.661 311 S HA 0.262 4.732 4.470 0.001 0.000 0.265 311 S C 1.247 175.773 174.600 -0.123 0.000 1.225 311 S CA 0.130 58.283 58.200 -0.078 0.000 0.986 311 S CB 1.254 64.435 63.200 -0.031 0.000 1.008 311 S HN 0.573 nan 8.310 nan 0.000 0.565 312 T N 0.990 115.514 114.554 -0.051 0.000 2.788 312 T HA 0.030 4.380 4.350 0.001 0.000 0.268 312 T C 2.018 176.665 174.700 -0.088 0.000 1.044 312 T CA 1.613 63.681 62.100 -0.052 0.000 1.139 312 T CB -1.148 67.747 68.868 0.045 0.000 0.867 312 T HN 0.827 nan 8.240 nan 0.000 0.454 313 G N 1.198 109.954 108.800 -0.072 0.000 2.446 313 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 313 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 313 G C 1.597 176.407 174.900 -0.149 0.000 1.168 313 G CA 0.632 45.676 45.100 -0.093 0.000 0.771 313 G HN 0.381 nan 8.290 nan 0.000 0.551 314 R N -0.038 120.366 120.500 -0.159 0.000 2.092 314 R HA -0.036 4.305 4.340 0.001 0.000 0.231 314 R C 2.641 178.785 176.300 -0.260 0.000 1.119 314 R CA 1.236 57.225 56.100 -0.184 0.000 0.970 314 R CB -0.150 30.037 30.300 -0.187 0.000 0.864 314 R HN 0.227 nan 8.270 nan 0.000 0.440 315 R N 0.880 121.168 120.500 -0.354 0.000 2.096 315 R HA -0.055 4.286 4.340 0.001 0.000 0.235 315 R C 1.980 177.926 176.300 -0.590 0.000 1.127 315 R CA 1.475 57.244 56.100 -0.552 0.000 0.968 315 R CB -0.516 29.334 30.300 -0.750 0.000 0.861 315 R HN 0.280 nan 8.270 nan 0.000 0.440 316 I N 0.004 120.337 120.570 -0.395 0.000 2.179 316 I HA -0.243 3.928 4.170 0.001 0.000 0.242 316 I C 2.282 178.176 176.117 -0.373 0.000 1.088 316 I CA 1.464 62.596 61.300 -0.280 0.000 1.357 316 I CB -0.406 37.443 38.000 -0.253 0.000 1.051 316 I HN 0.270 nan 8.210 nan 0.000 0.409 317 A N 0.310 122.943 122.820 -0.312 0.000 1.933 317 A HA -0.214 4.106 4.320 0.001 0.000 0.218 317 A C 2.329 179.897 177.584 -0.027 0.000 1.175 317 A CA 1.607 53.488 52.037 -0.260 0.000 0.628 317 A CB -0.574 18.331 19.000 -0.159 0.000 0.814 317 A HN 0.340 nan 8.150 nan 0.000 0.444 318 M N -1.241 118.314 119.600 -0.075 0.000 2.117 318 M HA -0.162 4.319 4.480 0.001 0.000 0.262 318 M C 2.160 178.475 176.300 0.026 0.000 1.065 318 M CA 1.977 57.261 55.300 -0.027 0.000 1.114 318 M CB -0.258 32.272 32.600 -0.118 0.000 1.361 318 M HN 0.540 nan 8.290 nan 0.000 0.408 319 E N 1.089 121.298 120.200 0.015 0.000 2.058 319 E HA -0.177 4.173 4.350 0.001 0.000 0.194 319 E C 1.620 178.310 176.600 0.150 0.000 0.997 319 E CA 1.671 58.169 56.400 0.164 0.000 0.801 319 E CB -0.307 29.653 29.700 0.434 0.000 0.746 319 E HN 0.499 nan 8.360 nan 0.000 0.450 320 I N 0.154 120.755 120.570 0.051 0.000 2.179 320 I HA -0.251 3.920 4.170 0.001 0.000 0.242 320 I C 2.796 179.054 176.117 0.236 0.000 1.088 320 I CA 1.360 62.716 61.300 0.094 0.000 1.357 320 I CB -0.346 37.577 38.000 -0.128 0.000 1.051 320 I HN 0.132 nan 8.210 nan 0.000 0.409 321 R N 1.260 121.955 120.500 0.326 0.000 2.083 321 R HA -0.212 4.128 4.340 0.001 0.000 0.237 321 R C 2.133 178.504 176.300 0.117 0.000 1.137 321 R CA 1.857 58.104 56.100 0.245 0.000 0.951 321 R CB -0.185 30.217 30.300 0.171 0.000 0.851 321 R HN 0.378 nan 8.270 nan 0.000 0.434 322 E N -0.189 120.072 120.200 0.102 0.000 2.110 322 E HA -0.195 4.156 4.350 0.001 0.000 0.193 322 E C 1.930 178.576 176.600 0.075 0.000 0.988 322 E CA 1.130 57.574 56.400 0.074 0.000 0.804 322 E CB -0.103 29.640 29.700 0.072 0.000 0.745 322 E HN 0.504 nan 8.360 nan 0.000 0.458 323 A N 1.060 123.941 122.820 0.102 0.000 1.902 323 A HA -0.176 4.145 4.320 0.001 0.000 0.217 323 A C 2.140 179.771 177.584 0.078 0.000 1.181 323 A CA 1.089 53.180 52.037 0.091 0.000 0.623 323 A CB -0.507 18.567 19.000 0.125 0.000 0.818 323 A HN 0.132 nan 8.150 nan 0.000 0.443 324 I N -0.515 120.111 120.570 0.094 0.000 2.202 324 I HA -0.239 3.932 4.170 0.001 0.000 0.242 324 I C 2.360 178.502 176.117 0.042 0.000 1.091 324 I CA 1.585 62.929 61.300 0.073 0.000 1.368 324 I CB -0.414 37.637 38.000 0.086 0.000 1.058 324 I HN 0.374 nan 8.210 nan 0.000 0.410 325 E N 0.512 120.733 120.200 0.036 0.000 2.338 325 E HA -0.121 4.229 4.350 0.001 0.000 0.197 325 E C 1.124 177.735 176.600 0.019 0.000 1.007 325 E CA 0.638 57.050 56.400 0.019 0.000 0.849 325 E CB -0.091 29.617 29.700 0.013 0.000 0.774 325 E HN 0.523 nan 8.360 nan 0.000 0.506 326 N N 0.938 119.654 118.700 0.026 0.000 2.203 326 N HA -0.041 4.699 4.740 0.001 0.000 0.207 326 N C -0.634 174.886 175.510 0.017 0.000 1.130 326 N CA 0.031 53.093 53.050 0.020 0.000 0.861 326 N CB 0.616 39.115 38.487 0.021 0.000 1.005 326 N HN -0.021 nan 8.380 nan 0.000 0.507 327 D N 1.472 121.886 120.400 0.022 0.000 2.697 327 D HA -0.186 4.455 4.640 0.001 0.000 0.238 327 D C 0.421 176.732 176.300 0.017 0.000 1.152 327 D CA 0.766 54.779 54.000 0.021 0.000 0.666 327 D CB -0.937 39.871 40.800 0.014 0.000 1.037 327 D HN 0.526 nan 8.370 nan 0.000 0.423 328 M N -2.194 117.420 119.600 0.022 0.000 3.056 328 M HA 0.233 4.714 4.480 0.001 0.000 0.457 328 M C 0.914 177.227 176.300 0.021 0.000 1.407 328 M CA -0.668 54.637 55.300 0.009 0.000 0.797 328 M CB 0.149 32.744 32.600 -0.009 0.000 1.522 328 M HN 0.013 nan 8.290 nan 0.000 0.531 329 L N 2.934 124.188 121.223 0.051 0.000 2.043 329 L HA -0.191 4.150 4.340 0.001 0.000 0.212 329 L C 2.790 179.709 176.870 0.082 0.000 1.075 329 L CA 2.691 57.583 54.840 0.086 0.000 0.752 329 L CB -0.447 41.673 42.059 0.102 0.000 0.891 329 L HN 0.654 nan 8.230 nan 0.000 0.432 330 E N -0.532 119.701 120.200 0.055 0.000 2.265 330 E HA -0.251 4.099 4.350 0.001 0.000 0.196 330 E C 1.606 178.217 176.600 0.017 0.000 0.996 330 E CA 1.187 57.618 56.400 0.052 0.000 0.832 330 E CB -0.531 29.191 29.700 0.038 0.000 0.756 330 E HN 0.515 nan 8.360 nan 0.000 0.491 331 K N 1.004 121.378 120.400 -0.042 0.000 2.288 331 K HA -0.010 4.311 4.320 0.001 0.000 0.201 331 K C 2.162 178.562 176.600 -0.333 0.000 1.048 331 K CA 1.225 57.412 56.287 -0.165 0.000 0.956 331 K CB 0.018 32.411 32.500 -0.179 0.000 0.746 331 K HN 0.328 nan 8.250 nan 0.000 0.461 332 V N -1.916 117.908 119.914 -0.150 0.000 3.621 332 V HA 0.279 4.400 4.120 0.001 0.000 0.285 332 V C 0.560 176.872 176.094 0.363 0.000 1.346 332 V CA -0.183 62.061 62.300 -0.094 0.000 1.104 332 V CB -0.413 31.488 31.823 0.129 0.000 0.913 332 V HN -0.066 nan 8.190 nan 0.000 0.432 333 L N 2.026 123.420 121.223 0.284 0.000 2.329 333 L HA 0.763 5.103 4.340 0.001 0.000 0.279 333 L C 0.362 177.418 176.870 0.310 0.000 1.014 333 L CA -0.112 54.922 54.840 0.323 0.000 0.814 333 L CB 2.045 44.250 42.059 0.244 0.000 1.257 333 L HN 0.366 nan 8.230 nan 0.000 0.424 334 T N 0.000 114.746 114.554 0.320 0.000 3.816 334 T HA 0.000 4.351 4.350 0.001 0.000 0.228 334 T CA 0.000 62.227 62.100 0.211 0.000 1.349 334 T CB 0.000 68.956 68.868 0.147 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658