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 1xye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TAFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.279 124.520 121.223 0.031 0.000 2.397 2 L HA 0.733 5.073 4.340 -0.001 0.000 0.271 2 L C 1.213 178.097 176.870 0.023 0.000 1.148 2 L CA -0.369 54.494 54.840 0.039 0.000 0.825 2 L CB 1.442 43.539 42.059 0.063 0.000 1.117 2 L HN 1.057 nan 8.230 nan 0.000 0.456 3 S N 1.565 117.276 115.700 0.018 0.000 2.690 3 S HA 0.468 4.937 4.470 -0.001 0.000 0.291 3 S C -2.045 172.559 174.600 0.007 0.000 1.138 3 S CA -1.401 56.805 58.200 0.010 0.000 1.013 3 S CB 1.719 64.922 63.200 0.005 0.000 1.053 3 S HN 0.338 nan 8.310 nan 0.000 0.539 4 P HA -0.118 nan 4.420 nan 0.000 0.215 4 P C 1.602 178.901 177.300 -0.002 0.000 1.157 4 P CA 2.236 65.337 63.100 0.001 0.000 0.874 4 P CB -0.269 31.431 31.700 0.001 0.000 0.790 5 A N -0.278 122.541 122.820 -0.002 0.000 1.902 5 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 5 A C 2.047 179.628 177.584 -0.005 0.000 1.181 5 A CA 2.076 54.110 52.037 -0.004 0.000 0.623 5 A CB -1.420 17.577 19.000 -0.005 0.000 0.818 5 A HN 0.109 nan 8.150 nan 0.000 0.443 6 D N -0.032 120.368 120.400 -0.000 0.000 2.104 6 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 6 D C 1.905 178.195 176.300 -0.016 0.000 0.994 6 D CA 1.581 55.583 54.000 0.002 0.000 0.830 6 D CB -0.294 40.519 40.800 0.022 0.000 0.959 6 D HN 0.529 nan 8.370 nan 0.000 0.452 7 K N 0.016 120.406 120.400 -0.017 0.000 2.147 7 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 7 K C 2.185 178.757 176.600 -0.046 0.000 1.049 7 K CA 1.031 57.294 56.287 -0.040 0.000 0.936 7 K CB -0.132 32.356 32.500 -0.021 0.000 0.722 7 K HN 0.027 nan 8.250 nan 0.000 0.446 8 T N 1.135 115.674 114.554 -0.026 0.000 2.777 8 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 8 T C 1.510 176.200 174.700 -0.016 0.000 1.040 8 T CA 1.342 63.431 62.100 -0.018 0.000 1.141 8 T CB -0.280 68.582 68.868 -0.010 0.000 0.868 8 T HN 0.333 nan 8.240 nan 0.000 0.444 9 N N 0.299 118.989 118.700 -0.016 0.000 2.120 9 N HA -0.073 4.667 4.740 -0.001 0.000 0.188 9 N C 1.830 177.334 175.510 -0.010 0.000 1.024 9 N CA 0.772 53.818 53.050 -0.007 0.000 0.852 9 N CB -0.087 38.397 38.487 -0.006 0.000 1.003 9 N HN 0.114 nan 8.380 nan 0.000 0.424 10 V N 1.821 121.698 119.914 -0.061 0.000 2.379 10 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 10 V C 2.124 178.174 176.094 -0.073 0.000 1.044 10 V CA 1.456 63.675 62.300 -0.135 0.000 1.036 10 V CB -0.311 31.275 31.823 -0.395 0.000 0.664 10 V HN 0.254 nan 8.190 nan 0.000 0.453 11 K N 0.222 120.582 120.400 -0.066 0.000 2.057 11 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 11 K C 2.277 178.904 176.600 0.045 0.000 1.049 11 K CA 1.549 57.831 56.287 -0.008 0.000 0.931 11 K CB -0.401 32.085 32.500 -0.023 0.000 0.714 11 K HN 0.481 nan 8.250 nan 0.000 0.440 12 A N 1.580 124.419 122.820 0.032 0.000 1.873 12 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 12 A C 2.411 180.033 177.584 0.064 0.000 1.186 12 A CA 1.845 53.906 52.037 0.039 0.000 0.616 12 A CB -0.607 18.409 19.000 0.027 0.000 0.823 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.847 121.026 122.820 0.088 0.000 1.898 13 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 13 A C 2.134 179.797 177.584 0.132 0.000 1.181 13 A CA 1.230 53.338 52.037 0.118 0.000 0.620 13 A CB -0.809 18.287 19.000 0.160 0.000 0.819 13 A HN 0.810 nan 8.150 nan 0.000 0.442 14 W N 0.781 122.075 121.300 -0.010 0.000 2.402 14 W HA -0.092 4.568 4.660 -0.001 0.000 0.286 14 W C 2.091 178.614 176.519 0.006 0.000 1.221 14 W CA 1.227 58.571 57.345 -0.002 0.000 1.257 14 W CB -0.323 29.102 29.460 -0.058 0.000 1.120 14 W HN 0.416 nan 8.180 nan 0.000 0.551 15 G N 0.921 109.784 108.800 0.105 0.000 2.440 15 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 15 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 15 G C 1.573 176.454 174.900 -0.032 0.000 1.154 15 G CA 0.791 45.910 45.100 0.032 0.000 0.767 15 G HN 0.039 nan 8.290 nan 0.000 0.552 16 K N 0.292 120.677 120.400 -0.024 0.000 2.288 16 K HA 0.107 4.426 4.320 -0.001 0.000 0.201 16 K C 2.574 179.145 176.600 -0.049 0.000 1.048 16 K CA 0.235 56.511 56.287 -0.018 0.000 0.956 16 K CB -0.411 32.102 32.500 0.020 0.000 0.746 16 K HN 0.298 nan 8.250 nan 0.000 0.461 17 V N 0.643 120.456 119.914 -0.168 0.000 2.261 17 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 17 V C 1.848 177.778 176.094 -0.273 0.000 1.047 17 V CA 1.966 64.111 62.300 -0.257 0.000 1.015 17 V CB -1.120 30.255 31.823 -0.746 0.000 0.642 17 V HN 0.588 nan 8.190 nan 0.000 0.446 18 G N 0.054 108.675 108.800 -0.300 0.000 2.629 18 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.313 18 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.313 18 G C 0.741 175.477 174.900 -0.274 0.000 1.217 18 G CA 0.516 45.480 45.100 -0.227 0.000 0.994 18 G HN 1.482 nan 8.290 nan 0.000 0.549 19 A N -0.238 122.378 122.820 -0.340 0.000 2.734 19 A HA 0.548 4.867 4.320 -0.001 0.000 0.279 19 A C 1.032 178.270 177.584 -0.576 0.000 1.386 19 A CA 0.981 52.795 52.037 -0.371 0.000 0.987 19 A CB -0.403 18.400 19.000 -0.328 0.000 1.041 19 A HN 0.659 nan 8.150 nan 0.000 0.569 20 H N -1.447 117.338 119.070 -0.475 0.000 3.058 20 H HA 0.294 4.849 4.556 -0.002 0.000 0.266 20 H C 2.128 176.914 175.328 -0.904 0.000 1.135 20 H CA 0.518 56.077 56.048 -0.816 0.000 1.174 20 H CB 0.200 29.173 29.762 -1.315 0.000 1.581 20 H HN 0.544 nan 8.280 nan 0.000 0.553 21 A N 1.070 123.621 122.820 -0.448 0.000 1.881 21 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 21 A C 2.668 180.193 177.584 -0.099 0.000 1.215 21 A CA 2.313 54.209 52.037 -0.235 0.000 0.648 21 A CB -1.278 17.689 19.000 -0.055 0.000 0.832 21 A HN 0.448 nan 8.150 nan 0.000 0.455 22 G N -0.917 107.832 108.800 -0.085 0.000 2.491 22 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.218 22 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.218 22 G C 1.496 176.380 174.900 -0.027 0.000 1.180 22 G CA 1.269 46.352 45.100 -0.028 0.000 0.774 22 G HN 0.723 nan 8.290 nan 0.000 0.562 23 E N -0.653 119.499 120.200 -0.079 0.000 2.070 23 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 23 E C 2.228 178.879 176.600 0.085 0.000 1.004 23 E CA 1.234 57.613 56.400 -0.036 0.000 0.805 23 E CB -0.235 29.403 29.700 -0.104 0.000 0.744 23 E HN 0.512 nan 8.360 nan 0.000 0.451 24 Y N -0.134 120.094 120.300 -0.121 0.000 2.314 24 Y HA 0.051 4.600 4.550 -0.002 0.000 0.293 24 Y C 2.496 178.370 175.900 -0.044 0.000 1.129 24 Y CA 0.922 58.939 58.100 -0.138 0.000 1.201 24 Y CB -1.180 37.156 38.460 -0.208 0.000 0.999 24 Y HN 0.165 nan 8.280 nan 0.000 0.541 25 G N -0.267 108.617 108.800 0.140 0.000 2.418 25 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 25 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 25 G C 1.962 176.877 174.900 0.026 0.000 1.158 25 G CA 1.109 46.260 45.100 0.085 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.545 26 A N 0.709 123.545 122.820 0.026 0.000 1.902 26 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 26 A C 2.145 179.732 177.584 0.005 0.000 1.181 26 A CA 1.987 54.029 52.037 0.009 0.000 0.623 26 A CB -0.451 18.550 19.000 0.003 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.443 27 E N -0.086 120.132 120.200 0.030 0.000 2.110 27 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 27 E C 2.073 178.668 176.600 -0.008 0.000 0.988 27 E CA 0.966 57.383 56.400 0.028 0.000 0.804 27 E CB -0.245 29.498 29.700 0.072 0.000 0.745 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 1.129 123.940 122.820 -0.015 0.000 1.877 28 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 28 A C 2.196 179.707 177.584 -0.121 0.000 1.186 28 A CA 1.212 53.221 52.037 -0.048 0.000 0.620 28 A CB -0.706 18.283 19.000 -0.018 0.000 0.822 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -0.825 120.304 121.223 -0.156 0.000 2.012 29 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 29 L C 2.717 179.363 176.870 -0.375 0.000 1.073 29 L CA 2.055 56.675 54.840 -0.366 0.000 0.748 29 L CB -0.622 41.290 42.059 -0.246 0.000 0.891 29 L HN 0.615 nan 8.230 nan 0.000 0.431 30 E N 0.384 120.539 120.200 -0.074 0.000 2.058 30 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 30 E C 2.369 178.987 176.600 0.031 0.000 0.997 30 E CA 1.229 57.672 56.400 0.072 0.000 0.801 30 E CB 0.065 29.811 29.700 0.075 0.000 0.746 30 E HN 0.337 nan 8.360 nan 0.000 0.450 31 R N 0.031 120.518 120.500 -0.022 0.000 2.096 31 R HA -0.197 4.143 4.340 -0.001 0.000 0.240 31 R C 2.599 178.892 176.300 -0.013 0.000 1.139 31 R CA 2.003 58.089 56.100 -0.022 0.000 0.952 31 R CB -0.472 29.803 30.300 -0.041 0.000 0.854 31 R HN 0.362 nan 8.270 nan 0.000 0.436 32 M N 0.136 119.702 119.600 -0.056 0.000 2.065 32 M HA -0.190 4.290 4.480 -0.001 0.000 0.259 32 M C 1.646 177.993 176.300 0.079 0.000 1.069 32 M CA 1.828 57.148 55.300 0.032 0.000 1.110 32 M CB -0.123 32.369 32.600 -0.179 0.000 1.328 32 M HN 0.002 nan 8.290 nan 0.000 0.405 33 F N 0.715 120.717 119.950 0.086 0.000 2.154 33 F HA -0.234 4.292 4.527 -0.001 0.000 0.301 33 F C 2.085 177.910 175.800 0.041 0.000 1.087 33 F CA 1.390 59.428 58.000 0.063 0.000 1.274 33 F CB -1.124 37.887 39.000 0.019 0.000 1.009 33 F HN 0.200 nan 8.300 nan 0.000 0.485 34 L N -1.818 119.509 121.223 0.172 0.000 2.162 34 L HA -0.080 4.259 4.340 -0.001 0.000 0.205 34 L C 2.370 179.212 176.870 -0.046 0.000 1.086 34 L CA 0.883 55.762 54.840 0.064 0.000 0.778 34 L CB -0.732 41.350 42.059 0.038 0.000 0.928 34 L HN -0.034 nan 8.230 nan 0.000 0.446 35 S N -0.540 115.065 115.700 -0.158 0.000 2.406 35 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 35 S C 0.272 174.442 174.600 -0.717 0.000 1.020 35 S CA 0.918 58.816 58.200 -0.503 0.000 0.965 35 S CB 0.035 62.791 63.200 -0.741 0.000 0.798 35 S HN 0.183 nan 8.310 nan 0.000 0.488 36 F N 0.514 120.513 119.950 0.082 0.000 2.660 36 F HA 0.397 4.924 4.527 -0.001 0.000 0.352 36 F C -2.389 173.483 175.800 0.120 0.000 1.257 36 F CA -2.427 55.623 58.000 0.084 0.000 1.200 36 F CB 1.145 40.187 39.000 0.070 0.000 1.473 36 F HN -0.064 nan 8.300 nan 0.000 0.561 37 P HA -0.139 nan 4.420 nan 0.000 0.221 37 P C 1.726 179.143 177.300 0.195 0.000 1.145 37 P CA 1.456 64.672 63.100 0.193 0.000 0.795 37 P CB -0.106 31.663 31.700 0.116 0.000 0.775 38 T N -3.952 110.718 114.554 0.192 0.000 3.007 38 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 38 T C 1.562 176.375 174.700 0.188 0.000 1.107 38 T CA 1.687 63.882 62.100 0.158 0.000 1.118 38 T CB -1.685 67.260 68.868 0.129 0.000 0.889 38 T HN 0.227 nan 8.240 nan 0.000 0.506 39 T N -0.263 114.448 114.554 0.262 0.000 3.072 39 T HA 0.108 4.457 4.350 -0.001 0.000 0.266 39 T C 1.718 176.685 174.700 0.445 0.000 1.127 39 T CA 0.411 62.701 62.100 0.316 0.000 1.107 39 T CB -0.362 68.699 68.868 0.320 0.000 0.910 39 T HN 0.439 nan 8.240 nan 0.000 0.513 40 K N 1.386 121.995 120.400 0.349 0.000 2.288 40 K HA -0.030 4.289 4.320 -0.001 0.000 0.201 40 K C 2.560 179.261 176.600 0.169 0.000 1.048 40 K CA 1.443 57.852 56.287 0.205 0.000 0.956 40 K CB -0.375 32.140 32.500 0.025 0.000 0.746 40 K HN 0.640 nan 8.250 nan 0.000 0.461 41 T N -1.204 113.435 114.554 0.143 0.000 3.025 41 T HA -0.054 4.295 4.350 -0.001 0.000 0.270 41 T C 1.805 176.536 174.700 0.052 0.000 1.126 41 T CA 0.996 63.147 62.100 0.084 0.000 1.105 41 T CB -0.099 68.809 68.868 0.067 0.000 0.884 41 T HN 0.133 nan 8.240 nan 0.000 0.522 42 A N 0.033 122.894 122.820 0.069 0.000 2.251 42 A HA 0.515 4.834 4.320 -0.001 0.000 0.209 42 A C 0.590 177.931 177.584 -0.405 0.000 1.187 42 A CA -0.212 51.734 52.037 -0.151 0.000 0.823 42 A CB -0.285 18.597 19.000 -0.197 0.000 0.846 42 A HN 0.544 nan 8.150 nan 0.000 0.486 43 F N -0.420 119.487 119.950 -0.072 0.000 2.566 43 F HA 0.286 4.812 4.527 -0.002 0.000 0.347 43 F C -1.796 173.902 175.800 -0.169 0.000 1.515 43 F CA -1.474 56.357 58.000 -0.282 0.000 1.103 43 F CB 1.509 40.226 39.000 -0.471 0.000 1.385 43 F HN 0.060 nan 8.300 nan 0.000 0.560 44 P HA -0.131 nan 4.420 nan 0.000 0.231 44 P C 1.178 178.587 177.300 0.182 0.000 1.168 44 P CA 1.351 64.529 63.100 0.131 0.000 0.779 44 P CB -0.084 31.676 31.700 0.101 0.000 0.844 45 H N -2.874 116.219 119.070 0.038 0.000 2.548 45 H HA 0.170 4.726 4.556 -0.002 0.000 0.265 45 H C 0.310 175.806 175.328 0.280 0.000 0.969 45 H CA -0.491 55.624 56.048 0.112 0.000 1.155 45 H CB -0.850 28.965 29.762 0.088 0.000 1.394 45 H HN -0.003 nan 8.280 nan 0.000 0.570 46 F N 2.314 122.103 119.950 -0.269 0.000 2.377 46 F HA 0.230 4.756 4.527 -0.001 0.000 0.328 46 F C 0.510 176.230 175.800 -0.134 0.000 1.094 46 F CA -1.717 56.144 58.000 -0.233 0.000 1.093 46 F CB 1.121 39.971 39.000 -0.251 0.000 1.214 46 F HN 0.035 nan 8.300 nan 0.000 0.518 47 D N 2.138 122.552 120.400 0.023 0.000 2.277 47 D HA 0.272 4.911 4.640 -0.001 0.000 0.249 47 D C -0.131 176.135 176.300 -0.057 0.000 1.134 47 D CA 0.021 54.005 54.000 -0.026 0.000 0.863 47 D CB 0.532 41.299 40.800 -0.054 0.000 1.143 47 D HN 0.450 nan 8.370 nan 0.000 0.458 48 L N 2.828 124.009 121.223 -0.071 0.000 3.017 48 L HA 0.193 4.532 4.340 -0.001 0.000 0.255 48 L C 0.661 177.498 176.870 -0.055 0.000 1.247 48 L CA -0.501 54.266 54.840 -0.121 0.000 1.038 48 L CB -0.172 41.713 42.059 -0.289 0.000 1.380 48 L HN 0.321 nan 8.230 nan 0.000 0.548 49 S N -2.112 113.572 115.700 -0.027 0.000 2.592 49 S HA 0.142 4.611 4.470 -0.001 0.000 0.271 49 S C 0.021 174.645 174.600 0.040 0.000 1.326 49 S CA -0.492 57.718 58.200 0.018 0.000 1.024 49 S CB 0.708 63.919 63.200 0.018 0.000 0.921 49 S HN 0.373 nan 8.310 nan 0.000 0.527 50 H N 0.973 120.045 119.070 0.002 0.000 3.094 50 H HA 0.340 4.895 4.556 -0.001 0.000 0.320 50 H C 1.636 176.966 175.328 0.002 0.000 1.000 50 H CA 1.817 57.871 56.048 0.010 0.000 1.413 50 H CB -0.338 29.430 29.762 0.009 0.000 1.405 50 H HN 1.238 nan 8.280 nan 0.000 0.586 51 G N 3.122 111.647 108.800 -0.458 0.000 2.159 51 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.256 51 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.256 51 G C 0.461 175.282 174.900 -0.132 0.000 0.977 51 G CA 0.433 45.367 45.100 -0.276 0.000 0.652 51 G HN 0.956 nan 8.290 nan 0.000 0.531 52 S N 0.101 115.732 115.700 -0.114 0.000 2.558 52 S HA 0.510 4.979 4.470 -0.001 0.000 0.291 52 S C 1.856 176.386 174.600 -0.116 0.000 1.306 52 S CA 0.725 58.864 58.200 -0.101 0.000 1.056 52 S CB 1.113 64.248 63.200 -0.108 0.000 0.836 52 S HN 1.714 nan 8.310 nan 0.000 0.504 53 A N 3.987 126.737 122.820 -0.116 0.000 1.968 53 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 53 A C 2.199 179.683 177.584 -0.166 0.000 1.169 53 A CA 1.182 53.152 52.037 -0.112 0.000 0.638 53 A CB -0.601 18.347 19.000 -0.088 0.000 0.812 53 A HN 0.951 nan 8.150 nan 0.000 0.446 54 Q N -0.441 119.190 119.800 -0.281 0.000 2.119 54 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 54 Q C 2.097 177.823 176.000 -0.457 0.000 0.972 54 Q CA 1.591 57.076 55.803 -0.530 0.000 0.847 54 Q CB -0.253 27.884 28.738 -1.001 0.000 0.903 54 Q HN 0.508 nan 8.270 nan 0.000 0.433 55 V N 1.241 120.992 119.914 -0.273 0.000 2.307 55 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 55 V C 2.168 178.271 176.094 0.015 0.000 1.045 55 V CA 1.515 63.795 62.300 -0.033 0.000 1.024 55 V CB -0.438 31.390 31.823 0.007 0.000 0.651 55 V HN 0.262 nan 8.190 nan 0.000 0.449 56 K N 0.520 120.896 120.400 -0.040 0.000 2.032 56 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 56 K C 2.243 178.849 176.600 0.009 0.000 1.048 56 K CA 1.705 57.980 56.287 -0.021 0.000 0.927 56 K CB -0.894 31.580 32.500 -0.044 0.000 0.712 56 K HN 0.555 nan 8.250 nan 0.000 0.441 57 G N 0.304 109.105 108.800 0.000 0.000 2.422 57 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 57 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 57 G C 1.430 176.417 174.900 0.144 0.000 1.140 57 G CA 0.955 46.081 45.100 0.043 0.000 0.775 57 G HN 0.348 nan 8.290 nan 0.000 0.545 58 H N 0.838 119.943 119.070 0.059 0.000 2.403 58 H HA 0.069 4.624 4.556 -0.001 0.000 0.298 58 H C 2.662 178.078 175.328 0.146 0.000 1.059 58 H CA 1.388 57.543 56.048 0.177 0.000 1.363 58 H CB -0.594 29.375 29.762 0.345 0.000 1.410 58 H HN 0.192 nan 8.280 nan 0.000 0.528 59 G N 0.394 109.218 108.800 0.039 0.000 2.440 59 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.218 59 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.218 59 G C 1.806 176.714 174.900 0.013 0.000 1.154 59 G CA 1.141 46.229 45.100 -0.020 0.000 0.767 59 G HN 0.452 nan 8.290 nan 0.000 0.552 60 K N 0.752 121.176 120.400 0.041 0.000 2.057 60 K HA 0.016 4.335 4.320 -0.001 0.000 0.206 60 K C 2.389 179.034 176.600 0.074 0.000 1.050 60 K CA 1.397 57.715 56.287 0.051 0.000 0.935 60 K CB -0.241 32.285 32.500 0.042 0.000 0.715 60 K HN 0.242 nan 8.250 nan 0.000 0.439 61 K N 0.027 120.484 120.400 0.095 0.000 2.057 61 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 61 K C 2.013 178.671 176.600 0.097 0.000 1.049 61 K CA 1.570 57.931 56.287 0.123 0.000 0.931 61 K CB -0.213 32.412 32.500 0.207 0.000 0.714 61 K HN -0.017 nan 8.250 nan 0.000 0.440 62 V N 1.334 121.261 119.914 0.023 0.000 2.343 62 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 62 V C 2.347 178.494 176.094 0.089 0.000 1.051 62 V CA 2.073 64.384 62.300 0.018 0.000 1.036 62 V CB -0.616 31.157 31.823 -0.083 0.000 0.654 62 V HN 0.372 nan 8.190 nan 0.000 0.451 63 A N -0.337 122.554 122.820 0.119 0.000 1.898 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 63 A C 1.982 179.702 177.584 0.225 0.000 1.181 63 A CA 1.905 54.080 52.037 0.228 0.000 0.620 63 A CB -0.600 18.526 19.000 0.211 0.000 0.819 63 A HN 0.520 nan 8.150 nan 0.000 0.442 64 D N 0.142 120.634 120.400 0.153 0.000 2.117 64 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 64 D C 2.216 178.589 176.300 0.122 0.000 0.987 64 D CA 1.522 55.606 54.000 0.139 0.000 0.829 64 D CB -0.384 40.480 40.800 0.108 0.000 0.961 64 D HN 0.409 nan 8.370 nan 0.000 0.460 65 A N 0.358 123.243 122.820 0.107 0.000 1.933 65 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 65 A C 2.342 179.954 177.584 0.046 0.000 1.175 65 A CA 0.883 52.972 52.037 0.085 0.000 0.628 65 A CB -0.680 18.375 19.000 0.092 0.000 0.814 65 A HN 0.231 nan 8.150 nan 0.000 0.444 66 L N -0.992 120.245 121.223 0.024 0.000 2.156 66 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 66 L C 2.718 179.473 176.870 -0.192 0.000 1.095 66 L CA 1.562 56.335 54.840 -0.112 0.000 0.770 66 L CB -0.715 41.212 42.059 -0.221 0.000 0.914 66 L HN 0.331 nan 8.230 nan 0.000 0.439 67 T N -0.658 113.898 114.554 0.003 0.000 2.746 67 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 67 T C 1.681 176.396 174.700 0.025 0.000 1.039 67 T CA 1.640 63.785 62.100 0.075 0.000 1.142 67 T CB -0.271 68.772 68.868 0.292 0.000 0.866 67 T HN 0.263 nan 8.240 nan 0.000 0.444 68 N N 1.339 120.079 118.700 0.066 0.000 2.104 68 N HA -0.067 4.672 4.740 -0.001 0.000 0.190 68 N C 1.889 177.464 175.510 0.109 0.000 1.024 68 N CA 1.534 54.648 53.050 0.106 0.000 0.853 68 N CB -0.436 38.136 38.487 0.140 0.000 1.008 68 N HN 0.371 nan 8.380 nan 0.000 0.424 69 A N -0.217 122.650 122.820 0.078 0.000 1.933 69 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 69 A C 2.368 180.020 177.584 0.113 0.000 1.175 69 A CA 1.560 53.669 52.037 0.120 0.000 0.628 69 A CB -0.788 18.271 19.000 0.098 0.000 0.814 69 A HN 0.175 nan 8.150 nan 0.000 0.444 70 V N -0.202 119.703 119.914 -0.015 0.000 2.407 70 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 70 V C 2.938 178.960 176.094 -0.119 0.000 1.055 70 V CA 1.824 64.026 62.300 -0.163 0.000 1.049 70 V CB -1.197 30.411 31.823 -0.358 0.000 0.662 70 V HN 0.590 nan 8.190 nan 0.000 0.455 71 A N -1.572 121.164 122.820 -0.140 0.000 2.119 71 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 71 A C 1.542 178.831 177.584 -0.491 0.000 1.153 71 A CA 1.082 52.944 52.037 -0.291 0.000 0.692 71 A CB -0.407 18.392 19.000 -0.336 0.000 0.799 71 A HN 0.688 nan 8.150 nan 0.000 0.458 72 H N -1.331 117.750 119.070 0.017 0.000 2.505 72 H HA 0.219 4.774 4.556 -0.002 0.000 0.260 72 H C 1.160 176.505 175.328 0.029 0.000 1.168 72 H CA -0.087 55.974 56.048 0.021 0.000 0.945 72 H CB 0.304 30.079 29.762 0.022 0.000 1.800 72 H HN 0.191 nan 8.280 nan 0.000 0.586 73 V N 0.511 120.466 119.914 0.068 0.000 2.720 73 V HA -0.167 3.952 4.120 -0.001 0.000 0.256 73 V C 1.144 177.284 176.094 0.076 0.000 1.082 73 V CA 1.821 64.170 62.300 0.081 0.000 1.101 73 V CB 0.080 31.918 31.823 0.025 0.000 0.693 73 V HN 0.412 nan 8.190 nan 0.000 0.479 74 D N -0.313 120.126 120.400 0.065 0.000 2.325 74 D HA 0.066 4.705 4.640 -0.001 0.000 0.234 74 D C 0.287 176.624 176.300 0.061 0.000 1.122 74 D CA 0.496 54.529 54.000 0.055 0.000 0.850 74 D CB 0.421 41.246 40.800 0.042 0.000 0.921 74 D HN 0.531 nan 8.370 nan 0.000 0.513 75 D N -0.414 120.033 120.400 0.079 0.000 3.285 75 D HA 0.091 4.730 4.640 -0.001 0.000 0.314 75 D C 1.401 177.731 176.300 0.049 0.000 1.601 75 D CA -0.092 53.942 54.000 0.056 0.000 0.772 75 D CB 0.017 40.851 40.800 0.056 0.000 1.312 75 D HN -0.177 nan 8.370 nan 0.000 0.550 76 M N 0.120 119.753 119.600 0.055 0.000 2.108 76 M HA -0.016 4.463 4.480 -0.001 0.000 0.261 76 M C -0.862 175.441 176.300 0.005 0.000 1.066 76 M CA 1.713 57.039 55.300 0.043 0.000 1.107 76 M CB -0.926 31.696 32.600 0.036 0.000 1.356 76 M HN 0.096 nan 8.290 nan 0.000 0.406 77 P HA -0.115 nan 4.420 nan 0.000 0.218 77 P C 0.729 178.020 177.300 -0.016 0.000 1.148 77 P CA 1.246 64.335 63.100 -0.019 0.000 0.822 77 P CB -0.224 31.466 31.700 -0.018 0.000 0.784 78 N N -0.691 117.999 118.700 -0.017 0.000 2.251 78 N HA -0.001 4.738 4.740 -0.001 0.000 0.181 78 N C 1.731 177.214 175.510 -0.045 0.000 1.019 78 N CA 1.113 54.146 53.050 -0.029 0.000 0.862 78 N CB -0.594 37.873 38.487 -0.034 0.000 0.992 78 N HN 0.024 nan 8.380 nan 0.000 0.429 79 A N 1.069 123.856 122.820 -0.056 0.000 2.024 79 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 79 A C 1.915 179.489 177.584 -0.017 0.000 1.164 79 A CA 0.996 52.987 52.037 -0.077 0.000 0.643 79 A CB -0.354 18.619 19.000 -0.045 0.000 0.806 79 A HN 0.217 nan 8.150 nan 0.000 0.451 80 L N -1.365 119.856 121.223 -0.003 0.000 2.808 80 L HA 0.121 4.460 4.340 -0.001 0.000 0.246 80 L C 2.166 179.044 176.870 0.013 0.000 1.153 80 L CA 0.299 55.145 54.840 0.010 0.000 0.956 80 L CB 0.084 42.139 42.059 -0.007 0.000 1.270 80 L HN 0.365 nan 8.230 nan 0.000 0.528 81 S N 1.068 116.770 115.700 0.004 0.000 2.372 81 S HA -0.302 4.168 4.470 -0.001 0.000 0.227 81 S C 2.181 176.799 174.600 0.029 0.000 1.044 81 S CA 2.022 60.229 58.200 0.010 0.000 1.050 81 S CB 0.092 63.295 63.200 0.005 0.000 0.901 81 S HN 0.558 nan 8.310 nan 0.000 0.447 82 A N 0.764 123.606 122.820 0.036 0.000 1.902 82 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 82 A C 2.210 179.841 177.584 0.078 0.000 1.181 82 A CA 1.261 53.328 52.037 0.051 0.000 0.623 82 A CB -0.659 18.369 19.000 0.046 0.000 0.818 82 A HN 0.561 nan 8.150 nan 0.000 0.443 83 L N -0.710 120.573 121.223 0.099 0.000 2.156 83 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 83 L C 2.880 179.893 176.870 0.238 0.000 1.095 83 L CA 1.402 56.351 54.840 0.182 0.000 0.770 83 L CB -0.230 41.937 42.059 0.179 0.000 0.914 83 L HN 0.540 nan 8.230 nan 0.000 0.439 84 S N -0.449 115.321 115.700 0.116 0.000 2.383 84 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 84 S C 1.538 176.150 174.600 0.021 0.000 1.026 84 S CA 1.313 59.556 58.200 0.073 0.000 0.981 84 S CB -0.097 63.107 63.200 0.007 0.000 0.818 84 S HN 0.408 nan 8.310 nan 0.000 0.472 85 D N 1.372 121.776 120.400 0.008 0.000 2.117 85 D HA -0.049 4.590 4.640 -0.001 0.000 0.198 85 D C 2.037 178.301 176.300 -0.060 0.000 0.982 85 D CA 0.541 54.510 54.000 -0.052 0.000 0.828 85 D CB -0.459 40.413 40.800 0.119 0.000 0.967 85 D HN 0.303 nan 8.370 nan 0.000 0.464 86 L N 0.861 122.098 121.223 0.023 0.000 1.989 86 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 86 L C 2.167 178.977 176.870 -0.100 0.000 1.071 86 L CA 1.984 56.810 54.840 -0.023 0.000 0.749 86 L CB -0.653 41.396 42.059 -0.016 0.000 0.890 86 L HN 0.110 nan 8.230 nan 0.000 0.431 87 H N -0.599 118.464 119.070 -0.012 0.000 2.326 87 H HA -0.049 4.506 4.556 -0.001 0.000 0.301 87 H C 2.193 177.365 175.328 -0.261 0.000 1.081 87 H CA 1.690 57.755 56.048 0.028 0.000 1.334 87 H CB -0.164 29.758 29.762 0.267 0.000 1.385 87 H HN 0.483 nan 8.280 nan 0.000 0.504 88 A N -0.015 122.592 122.820 -0.355 0.000 1.930 88 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 88 A C 1.483 178.703 177.584 -0.607 0.000 1.175 88 A CA 1.847 53.365 52.037 -0.866 0.000 0.627 88 A CB -0.444 18.106 19.000 -0.750 0.000 0.815 88 A HN 0.595 nan 8.150 nan 0.000 0.443 89 H N -2.502 116.450 119.070 -0.197 0.000 2.729 89 H HA 0.212 4.767 4.556 -0.001 0.000 0.263 89 H C 1.921 177.174 175.328 -0.126 0.000 0.961 89 H CA 0.898 56.859 56.048 -0.144 0.000 1.217 89 H CB 0.521 30.228 29.762 -0.091 0.000 1.447 89 H HN 0.450 nan 8.280 nan 0.000 0.496 90 K N 0.838 121.219 120.400 -0.033 0.000 2.312 90 K HA 0.101 4.420 4.320 -0.001 0.000 0.206 90 K C 1.490 178.025 176.600 -0.107 0.000 1.121 90 K CA 0.211 56.462 56.287 -0.061 0.000 0.923 90 K CB 0.415 32.880 32.500 -0.058 0.000 1.162 90 K HN 0.113 nan 8.250 nan 0.000 0.478 91 L N 0.846 121.984 121.223 -0.142 0.000 2.068 91 L HA 0.094 4.433 4.340 -0.001 0.000 0.204 91 L C 0.618 177.437 176.870 -0.086 0.000 1.076 91 L CA 0.725 55.478 54.840 -0.144 0.000 0.753 91 L CB -0.285 41.648 42.059 -0.209 0.000 0.910 91 L HN 0.231 nan 8.230 nan 0.000 0.439 92 R N -0.537 119.910 120.500 -0.089 0.000 3.423 92 R HA -0.126 4.213 4.340 -0.001 0.000 0.271 92 R C -0.643 175.731 176.300 0.123 0.000 1.093 92 R CA -0.192 55.864 56.100 -0.075 0.000 0.730 92 R CB -2.222 28.021 30.300 -0.094 0.000 1.190 92 R HN 0.102 nan 8.270 nan 0.000 0.437 93 V N 1.167 121.242 119.914 0.267 0.000 2.614 93 V HA 0.016 4.135 4.120 -0.001 0.000 0.291 93 V C 1.194 177.522 176.094 0.389 0.000 1.049 93 V CA -0.145 62.310 62.300 0.259 0.000 1.038 93 V CB 1.313 33.287 31.823 0.251 0.000 0.980 93 V HN 0.188 nan 8.190 nan 0.000 0.481 94 D N 5.956 126.494 120.400 0.230 0.000 2.455 94 D HA 0.040 4.679 4.640 -0.001 0.000 0.241 94 D C -1.608 174.814 176.300 0.203 0.000 1.138 94 D CA -1.133 52.985 54.000 0.196 0.000 0.877 94 D CB 1.879 42.742 40.800 0.106 0.000 1.187 94 D HN 0.269 nan 8.370 nan 0.000 0.451 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.494 178.879 177.300 0.142 0.000 1.146 95 P CA 0.922 64.043 63.100 0.035 0.000 0.813 95 P CB 0.085 31.662 31.700 -0.206 0.000 0.778 96 V N -2.866 117.085 119.914 0.061 0.000 2.720 96 V HA -0.236 3.883 4.120 -0.001 0.000 0.256 96 V C 1.546 177.646 176.094 0.010 0.000 1.082 96 V CA 2.036 64.347 62.300 0.019 0.000 1.101 96 V CB -1.870 29.949 31.823 -0.008 0.000 0.693 96 V HN 0.060 nan 8.190 nan 0.000 0.479 97 N N 0.220 118.935 118.700 0.025 0.000 2.396 97 N HA 0.062 4.802 4.740 -0.001 0.000 0.180 97 N C 1.409 176.826 175.510 -0.155 0.000 1.028 97 N CA 1.358 54.357 53.050 -0.086 0.000 0.893 97 N CB -0.367 38.056 38.487 -0.108 0.000 0.967 97 N HN 0.540 nan 8.380 nan 0.000 0.440 98 F N 1.419 121.322 119.950 -0.078 0.000 2.216 98 F HA -0.041 4.486 4.527 -0.001 0.000 0.300 98 F C 2.038 177.786 175.800 -0.086 0.000 1.085 98 F CA 0.962 58.910 58.000 -0.086 0.000 1.326 98 F CB -0.085 38.838 39.000 -0.127 0.000 1.027 98 F HN -0.049 nan 8.300 nan 0.000 0.497 99 K N 0.155 120.588 120.400 0.056 0.000 2.148 99 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 99 K C 1.988 178.556 176.600 -0.053 0.000 1.050 99 K CA 1.044 57.329 56.287 -0.003 0.000 0.942 99 K CB -0.319 32.156 32.500 -0.043 0.000 0.724 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.478 121.606 121.223 -0.157 0.000 2.072 100 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 100 L C 2.371 179.191 176.870 -0.082 0.000 1.079 100 L CA 0.498 55.157 54.840 -0.302 0.000 0.752 100 L CB -0.361 41.361 42.059 -0.561 0.000 0.906 100 L HN 0.146 nan 8.230 nan 0.000 0.436 101 L N -0.812 120.368 121.223 -0.072 0.000 2.156 101 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 101 L C 2.521 179.399 176.870 0.015 0.000 1.095 101 L CA 1.494 56.309 54.840 -0.041 0.000 0.770 101 L CB -0.336 41.665 42.059 -0.096 0.000 0.914 101 L HN 0.040 nan 8.230 nan 0.000 0.439 102 S N -1.067 114.655 115.700 0.038 0.000 2.356 102 S HA -0.272 4.197 4.470 -0.001 0.000 0.223 102 S C 1.924 176.595 174.600 0.118 0.000 1.032 102 S CA 1.464 59.709 58.200 0.076 0.000 1.005 102 S CB -0.644 62.600 63.200 0.073 0.000 0.867 102 S HN 0.762 nan 8.310 nan 0.000 0.449 103 H N 0.764 119.860 119.070 0.043 0.000 2.319 103 H HA -0.112 4.443 4.556 -0.002 0.000 0.297 103 H C 2.105 177.484 175.328 0.084 0.000 1.097 103 H CA 1.880 57.975 56.048 0.078 0.000 1.285 103 H CB -0.838 28.971 29.762 0.078 0.000 1.368 103 H HN 0.371 nan 8.280 nan 0.000 0.495 104 C N -0.022 119.250 119.300 -0.048 0.000 2.435 104 C HA -0.023 4.436 4.460 -0.001 0.000 0.279 104 C C 2.972 177.903 174.990 -0.099 0.000 1.321 104 C CA 0.733 59.683 59.018 -0.113 0.000 1.752 104 C CB -1.134 26.618 27.740 0.019 0.000 1.959 104 C HN 0.560 nan 8.230 nan 0.000 0.500 105 L N -0.105 121.105 121.223 -0.023 0.000 2.093 105 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 105 L C 2.515 179.393 176.870 0.013 0.000 1.085 105 L CA 1.209 56.071 54.840 0.035 0.000 0.755 105 L CB -0.429 41.700 42.059 0.116 0.000 0.904 105 L HN 0.374 nan 8.230 nan 0.000 0.435 106 L N -1.192 120.028 121.223 -0.007 0.000 2.056 106 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 106 L C 2.511 179.214 176.870 -0.278 0.000 1.078 106 L CA 0.828 55.644 54.840 -0.040 0.000 0.749 106 L CB -0.399 41.697 42.059 0.061 0.000 0.901 106 L HN 0.047 nan 8.230 nan 0.000 0.433 107 V N -0.455 119.277 119.914 -0.304 0.000 2.392 107 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 107 V C 2.518 178.419 176.094 -0.321 0.000 1.059 107 V CA 2.354 64.448 62.300 -0.343 0.000 1.051 107 V CB -0.718 30.907 31.823 -0.329 0.000 0.658 107 V HN 0.498 nan 8.190 nan 0.000 0.455 108 T N 0.101 114.514 114.554 -0.235 0.000 2.812 108 T HA -0.043 4.306 4.350 -0.001 0.000 0.264 108 T C 1.871 176.419 174.700 -0.253 0.000 1.042 108 T CA 1.267 63.252 62.100 -0.192 0.000 1.140 108 T CB -0.202 68.602 68.868 -0.107 0.000 0.870 108 T HN 0.292 nan 8.240 nan 0.000 0.445 109 L N 0.779 121.845 121.223 -0.262 0.000 2.056 109 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 109 L C 3.077 179.669 176.870 -0.464 0.000 1.078 109 L CA 1.227 55.904 54.840 -0.270 0.000 0.749 109 L CB -0.716 41.306 42.059 -0.062 0.000 0.901 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N 0.149 122.470 122.820 -0.831 0.000 1.933 110 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 110 A C 2.495 179.758 177.584 -0.535 0.000 1.175 110 A CA 1.619 53.014 52.037 -1.070 0.000 0.628 110 A CB -0.622 17.576 19.000 -1.337 0.000 0.814 110 A HN 0.404 nan 8.150 nan 0.000 0.444 111 A N -1.868 120.669 122.820 -0.471 0.000 2.070 111 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 111 A C 1.888 179.140 177.584 -0.554 0.000 1.159 111 A CA 1.539 53.292 52.037 -0.474 0.000 0.656 111 A CB -0.602 18.084 19.000 -0.524 0.000 0.800 111 A HN 0.688 nan 8.150 nan 0.000 0.453 112 H N -2.859 115.984 119.070 -0.377 0.000 2.874 112 H HA 0.276 4.831 4.556 -0.002 0.000 0.264 112 H C -0.594 174.609 175.328 -0.210 0.000 1.007 112 H CA 0.132 55.970 56.048 -0.350 0.000 1.207 112 H CB 0.769 30.126 29.762 -0.675 0.000 1.487 112 H HN 0.270 nan 8.280 nan 0.000 0.505 113 L N 3.170 124.347 121.223 -0.077 0.000 2.784 113 L HA 0.237 4.576 4.340 -0.001 0.000 0.241 113 L C -1.492 175.391 176.870 0.021 0.000 1.352 113 L CA -1.565 53.274 54.840 -0.002 0.000 0.911 113 L CB 1.282 43.367 42.059 0.043 0.000 1.227 113 L HN -0.066 nan 8.230 nan 0.000 0.501 114 P HA -0.237 nan 4.420 nan 0.000 0.216 114 P C 1.304 178.640 177.300 0.059 0.000 1.154 114 P CA 1.708 64.817 63.100 0.015 0.000 0.865 114 P CB 0.515 32.209 31.700 -0.011 0.000 0.789 115 A N 0.382 123.233 122.820 0.050 0.000 1.975 115 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 115 A C 2.063 179.689 177.584 0.070 0.000 1.170 115 A CA 0.990 53.058 52.037 0.052 0.000 0.656 115 A CB -0.561 18.461 19.000 0.036 0.000 0.821 115 A HN 0.203 nan 8.150 nan 0.000 0.449 116 E N -1.159 119.097 120.200 0.092 0.000 2.340 116 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 116 E C 0.009 176.696 176.600 0.145 0.000 0.996 116 E CA -0.063 56.398 56.400 0.101 0.000 0.869 116 E CB -0.352 29.404 29.700 0.095 0.000 0.835 116 E HN 0.516 nan 8.360 nan 0.000 0.493 117 F N 4.444 124.401 119.950 0.012 0.000 2.659 117 F HA 0.069 4.595 4.527 -0.001 0.000 0.360 117 F C 0.597 176.421 175.800 0.039 0.000 1.218 117 F CA -0.348 57.662 58.000 0.016 0.000 1.317 117 F CB -0.335 38.648 39.000 -0.029 0.000 1.697 117 F HN -0.192 nan 8.300 nan 0.000 0.637 118 T N 0.794 115.320 114.554 -0.047 0.000 2.770 118 T HA 0.316 4.665 4.350 -0.001 0.000 0.281 118 T C -1.641 172.959 174.700 -0.166 0.000 0.981 118 T CA -1.608 60.459 62.100 -0.056 0.000 0.955 118 T CB 1.210 70.062 68.868 -0.026 0.000 1.060 118 T HN 0.078 nan 8.240 nan 0.000 0.531 119 P HA -0.018 nan 4.420 nan 0.000 0.214 119 P C 1.735 178.961 177.300 -0.123 0.000 1.163 119 P CA 1.658 64.698 63.100 -0.099 0.000 0.883 119 P CB -0.402 31.264 31.700 -0.057 0.000 0.788 120 A N -0.787 121.982 122.820 -0.085 0.000 1.933 120 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 120 A C 2.343 179.885 177.584 -0.072 0.000 1.175 120 A CA 1.760 53.756 52.037 -0.068 0.000 0.628 120 A CB -1.689 17.286 19.000 -0.041 0.000 0.814 120 A HN 0.046 nan 8.150 nan 0.000 0.444 121 V N -0.801 119.055 119.914 -0.096 0.000 2.379 121 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 121 V C 2.377 178.397 176.094 -0.123 0.000 1.044 121 V CA 2.073 64.319 62.300 -0.090 0.000 1.036 121 V CB -0.951 30.824 31.823 -0.079 0.000 0.664 121 V HN 0.864 nan 8.190 nan 0.000 0.453 122 H N 0.248 119.013 119.070 -0.508 0.000 2.353 122 H HA -0.223 4.333 4.556 -0.001 0.000 0.298 122 H C 2.219 177.448 175.328 -0.164 0.000 1.103 122 H CA 1.497 57.198 56.048 -0.578 0.000 1.293 122 H CB 0.128 29.381 29.762 -0.850 0.000 1.372 122 H HN 0.431 nan 8.280 nan 0.000 0.501 123 A N 0.039 122.816 122.820 -0.072 0.000 1.877 123 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 123 A C 2.613 180.209 177.584 0.020 0.000 1.186 123 A CA 1.739 53.735 52.037 -0.068 0.000 0.620 123 A CB -0.751 18.191 19.000 -0.097 0.000 0.822 123 A HN 0.483 nan 8.150 nan 0.000 0.443 124 S N -0.356 115.359 115.700 0.024 0.000 2.368 124 S HA -0.048 4.422 4.470 -0.001 0.000 0.224 124 S C 1.837 176.513 174.600 0.127 0.000 1.029 124 S CA 1.280 59.514 58.200 0.056 0.000 0.988 124 S CB -0.394 62.821 63.200 0.026 0.000 0.838 124 S HN 0.484 nan 8.310 nan 0.000 0.462 125 L N 0.997 122.313 121.223 0.156 0.000 2.093 125 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 125 L C 2.311 179.353 176.870 0.287 0.000 1.085 125 L CA 1.382 56.378 54.840 0.260 0.000 0.755 125 L CB -0.409 41.827 42.059 0.294 0.000 0.904 125 L HN 0.276 nan 8.230 nan 0.000 0.435 126 D N -0.092 120.452 120.400 0.240 0.000 2.117 126 D HA -0.194 4.445 4.640 -0.001 0.000 0.197 126 D C 2.159 178.541 176.300 0.136 0.000 0.987 126 D CA 1.291 55.412 54.000 0.203 0.000 0.829 126 D CB 0.200 41.124 40.800 0.206 0.000 0.961 126 D HN 0.088 nan 8.370 nan 0.000 0.460 127 K N -0.802 119.672 120.400 0.122 0.000 2.057 127 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 127 K C 1.985 178.652 176.600 0.112 0.000 1.049 127 K CA 0.825 57.166 56.287 0.089 0.000 0.931 127 K CB -0.324 32.221 32.500 0.074 0.000 0.714 127 K HN 0.167 nan 8.250 nan 0.000 0.440 128 F N 2.025 121.983 119.950 0.013 0.000 2.043 128 F HA -0.224 4.302 4.527 -0.002 0.000 0.297 128 F C 1.735 177.527 175.800 -0.013 0.000 1.121 128 F CA 1.584 59.580 58.000 -0.007 0.000 1.199 128 F CB -0.449 38.546 39.000 -0.008 0.000 0.968 128 F HN -0.122 nan 8.300 nan 0.000 0.478 129 L N -0.164 120.976 121.223 -0.138 0.000 2.201 129 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 129 L C 2.698 179.471 176.870 -0.162 0.000 1.105 129 L CA 0.893 55.588 54.840 -0.241 0.000 0.775 129 L CB -1.205 40.834 42.059 -0.033 0.000 0.913 129 L HN 0.269 nan 8.230 nan 0.000 0.440 130 A N -0.559 122.213 122.820 -0.079 0.000 1.933 130 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 130 A C 2.539 180.052 177.584 -0.118 0.000 1.175 130 A CA 2.088 54.083 52.037 -0.069 0.000 0.628 130 A CB -0.495 18.489 19.000 -0.026 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.444 131 S N -0.638 114.978 115.700 -0.140 0.000 2.371 131 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 131 S C 1.910 176.378 174.600 -0.220 0.000 1.029 131 S CA 1.163 59.273 58.200 -0.150 0.000 0.978 131 S CB -0.360 62.779 63.200 -0.102 0.000 0.833 131 S HN 0.329 nan 8.310 nan 0.000 0.466 132 V N 1.762 121.466 119.914 -0.350 0.000 2.255 132 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 132 V C 2.465 178.408 176.094 -0.251 0.000 1.051 132 V CA 2.008 64.101 62.300 -0.344 0.000 1.018 132 V CB -0.962 30.566 31.823 -0.493 0.000 0.641 132 V HN 0.424 nan 8.190 nan 0.000 0.445 133 S N -0.416 115.152 115.700 -0.221 0.000 2.359 133 S HA -0.243 4.226 4.470 -0.001 0.000 0.224 133 S C 2.068 176.443 174.600 -0.375 0.000 1.035 133 S CA 2.097 60.141 58.200 -0.259 0.000 1.018 133 S CB -0.516 62.607 63.200 -0.129 0.000 0.876 133 S HN 0.713 nan 8.310 nan 0.000 0.448 134 T N 1.925 116.323 114.554 -0.260 0.000 2.720 134 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 134 T C 1.899 176.463 174.700 -0.226 0.000 1.037 134 T CA 1.321 63.281 62.100 -0.233 0.000 1.144 134 T CB -0.435 68.340 68.868 -0.155 0.000 0.864 134 T HN 0.193 nan 8.240 nan 0.000 0.444 135 V N 1.327 121.123 119.914 -0.197 0.000 2.358 135 V HA -0.056 4.063 4.120 -0.001 0.000 0.246 135 V C 2.355 178.346 176.094 -0.172 0.000 1.047 135 V CA 1.356 63.565 62.300 -0.152 0.000 1.035 135 V CB -0.557 31.194 31.823 -0.120 0.000 0.658 135 V HN 0.459 nan 8.190 nan 0.000 0.452 136 L N -0.625 120.444 121.223 -0.257 0.000 2.551 136 L HA -0.063 4.276 4.340 -0.001 0.000 0.228 136 L C 2.068 178.756 176.870 -0.303 0.000 1.153 136 L CA 1.177 55.854 54.840 -0.271 0.000 0.851 136 L CB -0.337 41.487 42.059 -0.393 0.000 0.959 136 L HN 0.308 nan 8.230 nan 0.000 0.451 137 T N -2.020 112.293 114.554 -0.402 0.000 3.040 137 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 137 T C 1.772 176.356 174.700 -0.193 0.000 1.005 137 T CA 0.666 62.471 62.100 -0.492 0.000 0.906 137 T CB 0.240 68.626 68.868 -0.804 0.000 1.082 137 T HN 0.407 nan 8.240 nan 0.000 0.531 138 S N 1.111 116.743 115.700 -0.114 0.000 2.447 138 S HA 0.046 4.515 4.470 -0.001 0.000 0.233 138 S C 1.432 176.034 174.600 0.003 0.000 1.006 138 S CA 0.655 58.817 58.200 -0.063 0.000 0.957 138 S CB -0.235 62.927 63.200 -0.064 0.000 0.773 138 S HN 0.379 nan 8.310 nan 0.000 0.507 139 K N -0.362 120.064 120.400 0.044 0.000 2.498 139 K HA 0.297 4.617 4.320 -0.001 0.000 0.207 139 K C 0.133 176.761 176.600 0.046 0.000 1.033 139 K CA -0.244 56.057 56.287 0.023 0.000 1.138 139 K CB 0.066 32.534 32.500 -0.054 0.000 0.860 139 K HN 0.232 nan 8.250 nan 0.000 0.490 140 Y N 1.838 122.079 120.300 -0.098 0.000 2.373 140 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 140 Y C 0.940 176.826 175.900 -0.024 0.000 1.129 140 Y CA 0.757 58.815 58.100 -0.072 0.000 1.226 140 Y CB 0.229 38.650 38.460 -0.065 0.000 1.000 140 Y HN 0.116 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.148 56.100 0.080 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535