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 3qje_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 3.491 124.729 121.223 0.026 0.000 2.315 2 L HA 0.563 4.902 4.340 -0.001 0.000 0.283 2 L C 1.145 178.029 176.870 0.023 0.000 1.089 2 L CA 0.196 55.059 54.840 0.039 0.000 0.833 2 L CB 1.338 43.439 42.059 0.070 0.000 1.170 2 L HN 1.051 nan 8.230 nan 0.000 0.442 3 S N 3.403 119.113 115.700 0.016 0.000 2.608 3 S HA 0.285 4.754 4.470 -0.001 0.000 0.261 3 S C -1.831 172.773 174.600 0.005 0.000 1.314 3 S CA -1.135 57.069 58.200 0.008 0.000 0.992 3 S CB 0.856 64.058 63.200 0.003 0.000 0.935 3 S HN 0.390 nan 8.310 nan 0.000 0.564 4 P HA -0.015 nan 4.420 nan 0.000 0.216 4 P C 1.544 178.840 177.300 -0.006 0.000 1.150 4 P CA 1.805 64.904 63.100 -0.002 0.000 0.837 4 P CB -0.292 31.406 31.700 -0.003 0.000 0.786 5 A N 0.006 122.823 122.820 -0.005 0.000 1.877 5 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 5 A C 2.046 179.625 177.584 -0.009 0.000 1.186 5 A CA 1.984 54.017 52.037 -0.007 0.000 0.620 5 A CB -1.449 17.547 19.000 -0.007 0.000 0.822 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N 0.006 120.404 120.400 -0.003 0.000 2.116 6 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 6 D C 1.925 178.213 176.300 -0.020 0.000 0.998 6 D CA 1.657 55.657 54.000 0.001 0.000 0.836 6 D CB -0.290 40.524 40.800 0.023 0.000 0.951 6 D HN 0.531 nan 8.370 nan 0.000 0.449 7 K N 0.022 120.410 120.400 -0.020 0.000 2.057 7 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 7 K C 2.230 178.798 176.600 -0.053 0.000 1.049 7 K CA 1.273 57.533 56.287 -0.044 0.000 0.931 7 K CB -0.214 32.273 32.500 -0.022 0.000 0.714 7 K HN 0.068 nan 8.250 nan 0.000 0.440 8 T N 1.480 116.015 114.554 -0.032 0.000 2.746 8 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 8 T C 1.557 176.243 174.700 -0.024 0.000 1.039 8 T CA 1.332 63.417 62.100 -0.025 0.000 1.142 8 T CB -0.248 68.612 68.868 -0.015 0.000 0.866 8 T HN 0.189 nan 8.240 nan 0.000 0.444 9 N N 0.989 119.675 118.700 -0.023 0.000 2.120 9 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 9 N C 1.975 177.473 175.510 -0.019 0.000 1.024 9 N CA 0.712 53.754 53.050 -0.014 0.000 0.852 9 N CB -0.795 37.686 38.487 -0.011 0.000 1.003 9 N HN 0.207 nan 8.380 nan 0.000 0.424 10 V N 1.483 121.353 119.914 -0.073 0.000 2.358 10 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 10 V C 2.157 178.192 176.094 -0.099 0.000 1.047 10 V CA 1.449 63.656 62.300 -0.156 0.000 1.035 10 V CB -0.351 31.203 31.823 -0.448 0.000 0.658 10 V HN 0.292 nan 8.190 nan 0.000 0.452 11 K N 0.170 120.518 120.400 -0.086 0.000 2.057 11 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 11 K C 2.339 178.958 176.600 0.032 0.000 1.050 11 K CA 1.399 57.672 56.287 -0.024 0.000 0.935 11 K CB -0.416 32.062 32.500 -0.036 0.000 0.715 11 K HN 0.464 nan 8.250 nan 0.000 0.439 12 A N 1.624 124.455 122.820 0.019 0.000 1.851 12 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 12 A C 2.400 180.020 177.584 0.059 0.000 1.195 12 A CA 2.102 54.158 52.037 0.031 0.000 0.622 12 A CB -0.906 18.107 19.000 0.021 0.000 0.831 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 A N -1.979 120.891 122.820 0.083 0.000 1.902 13 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 13 A C 2.152 179.836 177.584 0.166 0.000 1.181 13 A CA 1.386 53.500 52.037 0.128 0.000 0.623 13 A CB -0.794 18.301 19.000 0.160 0.000 0.818 13 A HN 0.850 nan 8.150 nan 0.000 0.443 14 W N 0.699 121.996 121.300 -0.006 0.000 2.476 14 W HA -0.030 4.629 4.660 -0.002 0.000 0.281 14 W C 1.988 178.510 176.519 0.006 0.000 1.230 14 W CA 1.019 58.368 57.345 0.007 0.000 1.287 14 W CB -0.250 29.181 29.460 -0.048 0.000 1.108 14 W HN 0.395 nan 8.180 nan 0.000 0.567 15 G N 1.183 110.042 108.800 0.098 0.000 2.450 15 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.220 15 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.220 15 G C 1.424 176.284 174.900 -0.066 0.000 1.130 15 G CA 1.373 46.480 45.100 0.012 0.000 0.760 15 G HN 0.132 nan 8.290 nan 0.000 0.557 16 K N 0.393 120.764 120.400 -0.049 0.000 2.217 16 K HA 0.080 4.399 4.320 -0.001 0.000 0.202 16 K C 2.450 178.991 176.600 -0.099 0.000 1.051 16 K CA 0.708 56.971 56.287 -0.041 0.000 0.952 16 K CB -0.480 32.028 32.500 0.014 0.000 0.736 16 K HN 0.176 nan 8.250 nan 0.000 0.453 17 V N 0.203 119.962 119.914 -0.258 0.000 2.343 17 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 17 V C 1.863 177.707 176.094 -0.415 0.000 1.051 17 V CA 1.611 63.644 62.300 -0.445 0.000 1.036 17 V CB -1.422 29.798 31.823 -1.006 0.000 0.654 17 V HN 0.655 nan 8.190 nan 0.000 0.451 18 G N 0.494 109.069 108.800 -0.374 0.000 2.702 18 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.342 18 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.342 18 G C 1.175 175.899 174.900 -0.292 0.000 1.258 18 G CA 1.165 46.112 45.100 -0.254 0.000 0.990 18 G HN 1.190 nan 8.290 nan 0.000 0.548 19 A N -0.953 121.681 122.820 -0.310 0.000 2.235 19 A HA 0.225 4.544 4.320 -0.001 0.000 0.208 19 A C 1.707 179.005 177.584 -0.478 0.000 1.172 19 A CA 1.635 53.465 52.037 -0.345 0.000 0.786 19 A CB -0.400 18.404 19.000 -0.327 0.000 0.804 19 A HN 0.693 nan 8.150 nan 0.000 0.479 20 H N -0.844 117.923 119.070 -0.505 0.000 2.539 20 H HA 0.234 4.790 4.556 -0.001 0.000 0.267 20 H C 2.281 177.135 175.328 -0.790 0.000 0.982 20 H CA 0.602 56.188 56.048 -0.769 0.000 1.146 20 H CB -0.069 28.845 29.762 -1.413 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 1.162 123.710 122.820 -0.455 0.000 1.884 21 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 21 A C 2.759 180.281 177.584 -0.103 0.000 1.197 21 A CA 1.952 53.818 52.037 -0.284 0.000 0.637 21 A CB -1.248 17.688 19.000 -0.108 0.000 0.827 21 A HN 0.469 nan 8.150 nan 0.000 0.450 22 G N -0.752 107.994 108.800 -0.089 0.000 2.545 22 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.217 22 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.217 22 G C 1.479 176.379 174.900 -0.001 0.000 1.218 22 G CA 1.247 46.332 45.100 -0.025 0.000 0.787 22 G HN 0.709 nan 8.290 nan 0.000 0.571 23 E N -0.463 119.719 120.200 -0.030 0.000 2.097 23 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 23 E C 2.150 178.852 176.600 0.171 0.000 1.000 23 E CA 1.199 57.630 56.400 0.052 0.000 0.804 23 E CB -0.335 29.401 29.700 0.059 0.000 0.740 23 E HN 0.756 nan 8.360 nan 0.000 0.454 24 Y N -0.372 119.860 120.300 -0.113 0.000 2.184 24 Y HA -0.080 4.469 4.550 -0.002 0.000 0.290 24 Y C 2.641 178.528 175.900 -0.021 0.000 1.129 24 Y CA 0.142 58.163 58.100 -0.131 0.000 1.144 24 Y CB -0.343 37.999 38.460 -0.197 0.000 0.995 24 Y HN 0.227 nan 8.280 nan 0.000 0.513 25 G N 0.352 109.267 108.800 0.192 0.000 2.476 25 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.218 25 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.218 25 G C 1.834 176.776 174.900 0.070 0.000 1.164 25 G CA 1.165 46.342 45.100 0.129 0.000 0.768 25 G HN 0.455 nan 8.290 nan 0.000 0.560 26 A N 0.481 123.345 122.820 0.073 0.000 1.902 26 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 26 A C 2.184 179.800 177.584 0.053 0.000 1.181 26 A CA 2.062 54.137 52.037 0.064 0.000 0.623 26 A CB -0.459 18.576 19.000 0.058 0.000 0.818 26 A HN 0.504 nan 8.150 nan 0.000 0.443 27 E N -0.241 119.999 120.200 0.066 0.000 2.106 27 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 27 E C 2.123 178.727 176.600 0.007 0.000 0.984 27 E CA 0.861 57.295 56.400 0.057 0.000 0.806 27 E CB -0.229 29.516 29.700 0.075 0.000 0.750 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 1.017 123.836 122.820 -0.002 0.000 1.902 28 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 28 A C 2.160 179.674 177.584 -0.117 0.000 1.181 28 A CA 1.082 53.097 52.037 -0.037 0.000 0.623 28 A CB -0.594 18.409 19.000 0.004 0.000 0.818 28 A HN 0.283 nan 8.150 nan 0.000 0.443 29 L N -0.951 120.173 121.223 -0.165 0.000 1.994 29 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 29 L C 2.671 179.208 176.870 -0.554 0.000 1.071 29 L CA 1.905 56.474 54.840 -0.451 0.000 0.745 29 L CB -0.566 41.310 42.059 -0.305 0.000 0.892 29 L HN 0.602 nan 8.230 nan 0.000 0.431 30 E N 0.419 120.538 120.200 -0.134 0.000 2.085 30 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 30 E C 2.350 178.961 176.600 0.019 0.000 0.994 30 E CA 1.276 57.714 56.400 0.064 0.000 0.801 30 E CB 0.069 29.854 29.700 0.141 0.000 0.743 30 E HN 0.325 nan 8.360 nan 0.000 0.453 31 R N -0.097 120.383 120.500 -0.033 0.000 2.081 31 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 31 R C 2.560 178.855 176.300 -0.008 0.000 1.131 31 R CA 1.730 57.814 56.100 -0.026 0.000 0.960 31 R CB -0.349 29.927 30.300 -0.039 0.000 0.856 31 R HN 0.370 nan 8.270 nan 0.000 0.436 32 M N 0.006 119.573 119.600 -0.054 0.000 2.099 32 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 32 M C 1.372 177.745 176.300 0.123 0.000 1.067 32 M CA 1.719 57.058 55.300 0.065 0.000 1.124 32 M CB 0.002 32.520 32.600 -0.138 0.000 1.353 32 M HN 0.005 nan 8.290 nan 0.000 0.410 33 F N 0.742 120.749 119.950 0.096 0.000 2.171 33 F HA -0.155 4.372 4.527 0.001 0.000 0.300 33 F C 2.107 177.935 175.800 0.047 0.000 1.090 33 F CA 1.208 59.251 58.000 0.071 0.000 1.293 33 F CB -1.073 37.941 39.000 0.023 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.529 119.800 121.223 0.177 0.000 2.127 34 L HA -0.114 4.225 4.340 -0.001 0.000 0.203 34 L C 2.416 179.253 176.870 -0.054 0.000 1.080 34 L CA 0.977 55.855 54.840 0.062 0.000 0.768 34 L CB -0.661 41.417 42.059 0.032 0.000 0.924 34 L HN -0.015 nan 8.230 nan 0.000 0.444 35 S N -0.741 114.855 115.700 -0.172 0.000 2.387 35 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 35 S C 0.398 174.552 174.600 -0.744 0.000 1.026 35 S CA 0.941 58.808 58.200 -0.556 0.000 0.972 35 S CB 0.006 62.706 63.200 -0.832 0.000 0.814 35 S HN 0.204 nan 8.310 nan 0.000 0.477 36 F N 0.452 120.461 119.950 0.100 0.000 2.660 36 F HA 0.376 4.902 4.527 -0.002 0.000 0.352 36 F C -2.351 173.539 175.800 0.150 0.000 1.257 36 F CA -2.024 56.042 58.000 0.109 0.000 1.200 36 F CB 1.437 40.498 39.000 0.102 0.000 1.473 36 F HN -0.048 nan 8.300 nan 0.000 0.561 37 P HA -0.170 nan 4.420 nan 0.000 0.219 37 P C 1.860 179.283 177.300 0.205 0.000 1.146 37 P CA 1.626 64.842 63.100 0.195 0.000 0.808 37 P CB -0.053 31.715 31.700 0.114 0.000 0.779 38 T N -3.542 111.138 114.554 0.210 0.000 2.897 38 T HA -0.182 4.167 4.350 -0.001 0.000 0.271 38 T C 1.671 176.524 174.700 0.255 0.000 1.084 38 T CA 1.954 64.164 62.100 0.184 0.000 1.123 38 T CB -1.796 67.174 68.868 0.171 0.000 0.865 38 T HN 0.238 nan 8.240 nan 0.000 0.496 39 T N -0.213 114.556 114.554 0.357 0.000 3.035 39 T HA 0.087 4.436 4.350 -0.001 0.000 0.268 39 T C 1.760 176.816 174.700 0.594 0.000 1.109 39 T CA 0.488 62.888 62.100 0.500 0.000 1.119 39 T CB -0.417 68.722 68.868 0.452 0.000 0.900 39 T HN 0.459 nan 8.240 nan 0.000 0.503 40 K N 1.420 122.057 120.400 0.395 0.000 2.442 40 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 40 K C 2.503 179.186 176.600 0.139 0.000 1.042 40 K CA 1.417 57.818 56.287 0.191 0.000 0.958 40 K CB -0.394 32.113 32.500 0.012 0.000 0.766 40 K HN 0.678 nan 8.250 nan 0.000 0.474 41 T N -1.848 112.752 114.554 0.076 0.000 3.007 41 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 41 T C 1.449 175.978 174.700 -0.285 0.000 1.107 41 T CA 0.851 62.870 62.100 -0.136 0.000 1.118 41 T CB -0.292 68.420 68.868 -0.261 0.000 0.889 41 T HN 0.193 nan 8.240 nan 0.000 0.506 42 Y N -0.084 120.220 120.300 0.008 0.000 2.511 42 Y HA 0.424 4.974 4.550 0.000 0.000 0.279 42 Y C 0.492 176.061 175.900 -0.553 0.000 1.157 42 Y CA -0.747 57.199 58.100 -0.255 0.000 1.300 42 Y CB 0.111 38.379 38.460 -0.320 0.000 1.052 42 Y HN 0.253 nan 8.280 nan 0.000 0.529 43 F N 0.105 120.034 119.950 -0.034 0.000 2.688 43 F HA 0.332 4.858 4.527 -0.002 0.000 0.376 43 F C -1.797 173.922 175.800 -0.135 0.000 1.428 43 F CA -1.948 55.889 58.000 -0.271 0.000 1.156 43 F CB 0.614 39.249 39.000 -0.609 0.000 1.141 43 F HN -0.125 nan 8.300 nan 0.000 0.521 44 P HA -0.169 nan 4.420 nan 0.000 0.230 44 P C 0.946 178.354 177.300 0.180 0.000 1.158 44 P CA 1.497 64.665 63.100 0.113 0.000 0.769 44 P CB -0.147 31.592 31.700 0.065 0.000 0.807 45 H N -2.851 116.276 119.070 0.096 0.000 2.529 45 H HA 0.279 4.834 4.556 -0.002 0.000 0.277 45 H C -0.074 175.460 175.328 0.343 0.000 1.004 45 H CA -0.812 55.335 56.048 0.164 0.000 1.167 45 H CB -0.979 28.865 29.762 0.137 0.000 1.445 45 H HN 0.102 nan 8.280 nan 0.000 0.554 46 F N 1.770 121.555 119.950 -0.275 0.000 2.422 46 F HA 0.160 4.686 4.527 -0.003 0.000 0.333 46 F C 0.410 176.129 175.800 -0.134 0.000 1.095 46 F CA -1.411 56.447 58.000 -0.236 0.000 1.038 46 F CB 1.545 40.398 39.000 -0.245 0.000 1.156 46 F HN -0.015 nan 8.300 nan 0.000 0.483 47 D N 4.448 124.827 120.400 -0.034 0.000 2.363 47 D HA 0.056 4.695 4.640 -0.001 0.000 0.263 47 D C 0.132 176.413 176.300 -0.031 0.000 1.258 47 D CA 0.490 54.465 54.000 -0.042 0.000 0.907 47 D CB 0.561 41.315 40.800 -0.076 0.000 1.107 47 D HN 0.449 nan 8.370 nan 0.000 0.495 48 L N 3.025 124.228 121.223 -0.034 0.000 2.928 48 L HA 0.123 4.462 4.340 -0.001 0.000 0.246 48 L C 0.678 177.546 176.870 -0.003 0.000 1.239 48 L CA -0.396 54.403 54.840 -0.070 0.000 1.035 48 L CB -0.265 41.647 42.059 -0.245 0.000 1.360 48 L HN 0.298 nan 8.230 nan 0.000 0.529 49 S N -2.010 113.697 115.700 0.011 0.000 2.565 49 S HA 0.100 4.569 4.470 -0.001 0.000 0.276 49 S C 0.053 174.699 174.600 0.077 0.000 1.326 49 S CA -0.556 57.672 58.200 0.047 0.000 1.045 49 S CB 0.653 63.871 63.200 0.030 0.000 0.918 49 S HN 0.384 nan 8.310 nan 0.000 0.505 50 H N 1.947 121.036 119.070 0.032 0.000 3.195 50 H HA 0.288 4.843 4.556 -0.002 0.000 0.302 50 H C 1.600 176.945 175.328 0.028 0.000 0.950 50 H CA 1.775 57.846 56.048 0.039 0.000 1.398 50 H CB -0.519 29.262 29.762 0.031 0.000 1.377 50 H HN 1.281 nan 8.280 nan 0.000 0.572 51 G N 3.229 111.738 108.800 -0.485 0.000 2.157 51 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.248 51 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.248 51 G C 0.438 175.241 174.900 -0.161 0.000 0.979 51 G CA 0.503 45.370 45.100 -0.388 0.000 0.650 51 G HN 1.190 nan 8.290 nan 0.000 0.529 52 S N -0.035 115.603 115.700 -0.103 0.000 2.563 52 S HA 0.594 5.063 4.470 -0.001 0.000 0.284 52 S C 1.834 176.377 174.600 -0.094 0.000 1.331 52 S CA 0.612 58.761 58.200 -0.086 0.000 1.047 52 S CB 1.597 64.747 63.200 -0.084 0.000 0.859 52 S HN 1.782 nan 8.310 nan 0.000 0.514 53 A N 2.477 125.237 122.820 -0.101 0.000 1.933 53 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 53 A C 2.350 179.858 177.584 -0.126 0.000 1.175 53 A CA 1.667 53.648 52.037 -0.093 0.000 0.628 53 A CB -1.011 17.939 19.000 -0.083 0.000 0.814 53 A HN 0.954 nan 8.150 nan 0.000 0.444 54 Q N -0.653 119.004 119.800 -0.239 0.000 2.096 54 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 54 Q C 2.137 177.976 176.000 -0.269 0.000 0.982 54 Q CA 1.745 57.269 55.803 -0.465 0.000 0.850 54 Q CB -0.303 27.843 28.738 -0.988 0.000 0.901 54 Q HN 0.505 nan 8.270 nan 0.000 0.422 55 V N 0.994 120.855 119.914 -0.088 0.000 2.379 55 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 55 V C 2.003 178.176 176.094 0.131 0.000 1.044 55 V CA 1.354 63.750 62.300 0.160 0.000 1.036 55 V CB -0.309 31.620 31.823 0.176 0.000 0.664 55 V HN 0.230 nan 8.190 nan 0.000 0.453 56 K N 0.796 121.221 120.400 0.041 0.000 2.147 56 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 56 K C 2.150 178.781 176.600 0.052 0.000 1.049 56 K CA 1.458 57.763 56.287 0.031 0.000 0.936 56 K CB -0.999 31.494 32.500 -0.012 0.000 0.722 56 K HN 0.526 nan 8.250 nan 0.000 0.446 57 G N 0.042 108.876 108.800 0.057 0.000 2.396 57 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.214 57 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.214 57 G C 1.550 176.549 174.900 0.164 0.000 1.166 57 G CA 0.747 45.894 45.100 0.079 0.000 0.793 57 G HN 0.399 nan 8.290 nan 0.000 0.533 58 H N 0.774 119.936 119.070 0.154 0.000 2.428 58 H HA 0.067 4.622 4.556 -0.000 0.000 0.296 58 H C 2.605 178.046 175.328 0.188 0.000 1.062 58 H CA 1.610 57.809 56.048 0.251 0.000 1.350 58 H CB -0.480 29.563 29.762 0.468 0.000 1.403 58 H HN 0.214 nan 8.280 nan 0.000 0.533 59 G N 0.694 109.548 108.800 0.089 0.000 2.476 59 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.218 59 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.218 59 G C 1.727 176.637 174.900 0.017 0.000 1.164 59 G CA 0.950 46.063 45.100 0.021 0.000 0.768 59 G HN 0.462 nan 8.290 nan 0.000 0.560 60 K N 0.486 120.909 120.400 0.040 0.000 2.057 60 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 60 K C 2.517 179.147 176.600 0.051 0.000 1.049 60 K CA 1.338 57.653 56.287 0.046 0.000 0.931 60 K CB -0.171 32.352 32.500 0.039 0.000 0.714 60 K HN 0.234 nan 8.250 nan 0.000 0.440 61 K N 0.165 120.588 120.400 0.038 0.000 2.032 61 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 61 K C 2.019 178.627 176.600 0.014 0.000 1.048 61 K CA 1.557 57.873 56.287 0.048 0.000 0.927 61 K CB -0.076 32.484 32.500 0.100 0.000 0.712 61 K HN -0.023 nan 8.250 nan 0.000 0.441 62 V N 1.248 121.108 119.914 -0.090 0.000 2.295 62 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 62 V C 2.329 178.458 176.094 0.059 0.000 1.049 62 V CA 2.099 64.364 62.300 -0.059 0.000 1.024 62 V CB -0.728 31.012 31.823 -0.138 0.000 0.648 62 V HN 0.387 nan 8.190 nan 0.000 0.447 63 A N -0.097 122.803 122.820 0.134 0.000 1.902 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 63 A C 1.967 179.734 177.584 0.306 0.000 1.181 63 A CA 2.089 54.322 52.037 0.325 0.000 0.623 63 A CB -0.644 18.546 19.000 0.316 0.000 0.818 63 A HN 0.540 nan 8.150 nan 0.000 0.443 64 D N -0.023 120.487 120.400 0.183 0.000 2.144 64 D HA 0.002 4.641 4.640 -0.001 0.000 0.200 64 D C 2.181 178.559 176.300 0.130 0.000 0.978 64 D CA 1.360 55.457 54.000 0.161 0.000 0.833 64 D CB -0.380 40.487 40.800 0.111 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.470 65 A N 0.428 123.303 122.820 0.093 0.000 1.933 65 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 65 A C 2.314 179.913 177.584 0.025 0.000 1.175 65 A CA 0.861 52.934 52.037 0.059 0.000 0.628 65 A CB -0.649 18.379 19.000 0.046 0.000 0.814 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -1.040 120.174 121.223 -0.015 0.000 2.027 66 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 66 L C 2.803 179.546 176.870 -0.212 0.000 1.074 66 L CA 1.713 56.444 54.840 -0.183 0.000 0.745 66 L CB -1.008 40.769 42.059 -0.472 0.000 0.898 66 L HN 0.318 nan 8.230 nan 0.000 0.433 67 T N -0.343 114.216 114.554 0.009 0.000 2.699 67 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 67 T C 1.699 176.472 174.700 0.121 0.000 1.036 67 T CA 1.849 64.066 62.100 0.195 0.000 1.147 67 T CB -0.395 68.717 68.868 0.407 0.000 0.862 67 T HN 0.293 nan 8.240 nan 0.000 0.446 68 N N 1.635 120.414 118.700 0.132 0.000 2.036 68 N HA -0.115 4.624 4.740 -0.001 0.000 0.195 68 N C 1.999 177.641 175.510 0.220 0.000 1.037 68 N CA 2.045 55.207 53.050 0.186 0.000 0.855 68 N CB -0.737 37.829 38.487 0.131 0.000 1.033 68 N HN 0.375 nan 8.380 nan 0.000 0.423 69 A N 0.239 123.139 122.820 0.134 0.000 1.892 69 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 69 A C 2.570 180.271 177.584 0.195 0.000 1.188 69 A CA 2.099 54.238 52.037 0.170 0.000 0.631 69 A CB -1.096 17.991 19.000 0.144 0.000 0.822 69 A HN 0.204 nan 8.150 nan 0.000 0.447 70 V N -0.208 119.750 119.914 0.074 0.000 2.407 70 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 70 V C 3.006 179.067 176.094 -0.055 0.000 1.055 70 V CA 1.898 64.127 62.300 -0.119 0.000 1.049 70 V CB -1.234 30.411 31.823 -0.296 0.000 0.662 70 V HN 0.637 nan 8.190 nan 0.000 0.455 71 A N -0.531 122.274 122.820 -0.025 0.000 1.969 71 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 71 A C 1.491 178.864 177.584 -0.352 0.000 1.169 71 A CA 1.612 53.544 52.037 -0.176 0.000 0.635 71 A CB -0.514 18.369 19.000 -0.196 0.000 0.810 71 A HN 0.744 nan 8.150 nan 0.000 0.445 72 H N -1.833 117.254 119.070 0.027 0.000 2.502 72 H HA 0.336 4.892 4.556 -0.001 0.000 0.268 72 H C 0.973 176.323 175.328 0.036 0.000 1.177 72 H CA 0.133 56.197 56.048 0.027 0.000 0.961 72 H CB 0.417 30.195 29.762 0.026 0.000 1.737 72 H HN 0.119 nan 8.280 nan 0.000 0.569 73 V N 0.291 120.262 119.914 0.096 0.000 2.469 73 V HA -0.238 3.881 4.120 -0.001 0.000 0.251 73 V C 1.268 177.414 176.094 0.087 0.000 1.064 73 V CA 2.186 64.550 62.300 0.107 0.000 1.066 73 V CB 0.033 31.887 31.823 0.050 0.000 0.667 73 V HN 0.617 nan 8.190 nan 0.000 0.461 74 D N -0.538 119.901 120.400 0.065 0.000 2.363 74 D HA -0.033 4.607 4.640 -0.001 0.000 0.220 74 D C 0.445 176.778 176.300 0.055 0.000 0.994 74 D CA 0.993 55.023 54.000 0.050 0.000 0.890 74 D CB 0.227 41.048 40.800 0.035 0.000 0.906 74 D HN 0.551 nan 8.370 nan 0.000 0.530 75 D N -0.303 120.143 120.400 0.078 0.000 3.100 75 D HA 0.137 4.776 4.640 -0.001 0.000 0.350 75 D C 1.292 177.623 176.300 0.051 0.000 1.310 75 D CA -0.111 53.925 54.000 0.060 0.000 0.741 75 D CB 0.133 40.973 40.800 0.067 0.000 1.248 75 D HN -0.173 nan 8.370 nan 0.000 0.527 76 M N -0.091 119.536 119.600 0.045 0.000 2.175 76 M HA 0.031 4.510 4.480 -0.001 0.000 0.264 76 M C -0.819 175.472 176.300 -0.015 0.000 1.063 76 M CA 1.294 56.608 55.300 0.024 0.000 1.119 76 M CB -1.079 31.531 32.600 0.016 0.000 1.377 76 M HN 0.091 nan 8.290 nan 0.000 0.415 77 P HA -0.127 nan 4.420 nan 0.000 0.216 77 P C 0.908 178.192 177.300 -0.026 0.000 1.153 77 P CA 1.308 64.390 63.100 -0.030 0.000 0.858 77 P CB -0.172 31.513 31.700 -0.024 0.000 0.789 78 N N -0.891 117.795 118.700 -0.023 0.000 2.250 78 N HA -0.029 4.711 4.740 -0.001 0.000 0.181 78 N C 1.698 177.171 175.510 -0.061 0.000 1.017 78 N CA 1.321 54.352 53.050 -0.032 0.000 0.866 78 N CB -0.872 37.599 38.487 -0.027 0.000 0.985 78 N HN 0.018 nan 8.380 nan 0.000 0.429 79 A N 0.501 123.272 122.820 -0.082 0.000 2.015 79 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 79 A C 1.772 179.309 177.584 -0.080 0.000 1.163 79 A CA 0.831 52.779 52.037 -0.149 0.000 0.646 79 A CB -0.322 18.575 19.000 -0.172 0.000 0.806 79 A HN 0.238 nan 8.150 nan 0.000 0.448 80 L N -0.794 120.402 121.223 -0.045 0.000 2.741 80 L HA 0.143 4.482 4.340 -0.001 0.000 0.237 80 L C 2.068 178.931 176.870 -0.012 0.000 1.178 80 L CA 0.120 54.944 54.840 -0.026 0.000 0.973 80 L CB 0.097 42.132 42.059 -0.041 0.000 1.255 80 L HN 0.351 nan 8.230 nan 0.000 0.498 81 S N 0.997 116.688 115.700 -0.014 0.000 2.359 81 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 81 S C 2.195 176.808 174.600 0.021 0.000 1.035 81 S CA 1.849 60.048 58.200 -0.000 0.000 1.018 81 S CB 0.129 63.327 63.200 -0.003 0.000 0.876 81 S HN 0.560 nan 8.310 nan 0.000 0.448 82 A N 0.631 123.467 122.820 0.028 0.000 1.930 82 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 82 A C 2.075 179.703 177.584 0.073 0.000 1.175 82 A CA 1.330 53.395 52.037 0.048 0.000 0.627 82 A CB -0.630 18.396 19.000 0.044 0.000 0.815 82 A HN 0.510 nan 8.150 nan 0.000 0.443 83 L N 0.646 121.919 121.223 0.084 0.000 2.072 83 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 83 L C 2.853 179.843 176.870 0.200 0.000 1.079 83 L CA 2.524 57.459 54.840 0.159 0.000 0.752 83 L CB -0.671 41.463 42.059 0.125 0.000 0.906 83 L HN 0.521 nan 8.230 nan 0.000 0.436 84 S N -1.673 114.075 115.700 0.081 0.000 2.382 84 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 84 S C 1.730 176.341 174.600 0.019 0.000 1.027 84 S CA 1.172 59.403 58.200 0.051 0.000 0.991 84 S CB -0.664 62.527 63.200 -0.016 0.000 0.823 84 S HN 0.452 nan 8.310 nan 0.000 0.469 85 D N 1.511 121.910 120.400 -0.001 0.000 2.117 85 D HA -0.025 4.614 4.640 -0.001 0.000 0.197 85 D C 1.896 178.149 176.300 -0.078 0.000 0.987 85 D CA 0.944 54.901 54.000 -0.072 0.000 0.829 85 D CB -0.529 40.321 40.800 0.083 0.000 0.961 85 D HN 0.366 nan 8.370 nan 0.000 0.460 86 L N 0.456 121.701 121.223 0.037 0.000 2.046 86 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 86 L C 1.995 178.819 176.870 -0.076 0.000 1.077 86 L CA 1.940 56.783 54.840 0.006 0.000 0.747 86 L CB -0.541 41.539 42.059 0.035 0.000 0.896 86 L HN 0.039 nan 8.230 nan 0.000 0.432 87 H N -0.956 118.110 119.070 -0.007 0.000 2.363 87 H HA 0.098 4.653 4.556 -0.000 0.000 0.301 87 H C 2.168 177.369 175.328 -0.210 0.000 1.074 87 H CA 1.338 57.412 56.048 0.044 0.000 1.354 87 H CB -0.368 29.559 29.762 0.273 0.000 1.397 87 H HN 0.471 nan 8.280 nan 0.000 0.516 88 A N 0.421 123.102 122.820 -0.232 0.000 1.902 88 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 88 A C 1.467 178.723 177.584 -0.547 0.000 1.181 88 A CA 1.892 53.526 52.037 -0.671 0.000 0.623 88 A CB -0.264 18.357 19.000 -0.633 0.000 0.818 88 A HN 0.467 nan 8.150 nan 0.000 0.443 89 H N -1.457 117.515 119.070 -0.164 0.000 2.639 89 H HA 0.231 4.786 4.556 -0.002 0.000 0.267 89 H C 1.468 176.726 175.328 -0.117 0.000 0.958 89 H CA 0.979 56.952 56.048 -0.125 0.000 1.221 89 H CB 0.304 30.024 29.762 -0.070 0.000 1.446 89 H HN 0.491 nan 8.280 nan 0.000 0.512 90 K N 0.077 120.456 120.400 -0.035 0.000 2.363 90 K HA 0.220 4.540 4.320 -0.001 0.000 0.215 90 K C 2.126 178.663 176.600 -0.104 0.000 1.179 90 K CA -0.063 56.188 56.287 -0.059 0.000 0.856 90 K CB 0.197 32.666 32.500 -0.052 0.000 1.371 90 K HN -0.006 nan 8.250 nan 0.000 0.455 91 L N 1.052 122.181 121.223 -0.155 0.000 2.027 91 L HA -0.011 4.328 4.340 -0.001 0.000 0.206 91 L C 0.481 177.309 176.870 -0.069 0.000 1.074 91 L CA 0.854 55.598 54.840 -0.159 0.000 0.745 91 L CB -0.380 41.495 42.059 -0.306 0.000 0.898 91 L HN 0.282 nan 8.230 nan 0.000 0.433 92 R N -0.700 119.738 120.500 -0.104 0.000 3.423 92 R HA -0.129 4.211 4.340 -0.001 0.000 0.271 92 R C -0.657 175.734 176.300 0.151 0.000 1.093 92 R CA -0.183 55.852 56.100 -0.107 0.000 0.730 92 R CB -2.191 28.053 30.300 -0.094 0.000 1.190 92 R HN 0.095 nan 8.270 nan 0.000 0.437 93 V N 1.302 121.338 119.914 0.203 0.000 2.521 93 V HA -0.003 4.116 4.120 -0.001 0.000 0.286 93 V C 1.202 177.477 176.094 0.302 0.000 1.034 93 V CA -0.086 62.205 62.300 -0.015 0.000 1.045 93 V CB 1.145 32.782 31.823 -0.310 0.000 0.974 93 V HN 0.195 nan 8.190 nan 0.000 0.480 94 D N 6.748 127.295 120.400 0.245 0.000 2.488 94 D HA 0.032 4.671 4.640 -0.001 0.000 0.238 94 D C -1.592 174.843 176.300 0.225 0.000 1.138 94 D CA -1.159 53.008 54.000 0.279 0.000 0.873 94 D CB 1.889 42.841 40.800 0.254 0.000 1.183 94 D HN 0.260 nan 8.370 nan 0.000 0.458 95 P HA -0.154 nan 4.420 nan 0.000 0.221 95 P C 1.485 178.884 177.300 0.165 0.000 1.145 95 P CA 0.805 63.943 63.100 0.063 0.000 0.795 95 P CB 0.067 31.648 31.700 -0.199 0.000 0.775 96 V N -2.829 117.142 119.914 0.096 0.000 2.626 96 V HA -0.180 3.939 4.120 -0.001 0.000 0.252 96 V C 1.743 177.856 176.094 0.033 0.000 1.067 96 V CA 1.762 64.092 62.300 0.049 0.000 1.081 96 V CB -1.452 30.391 31.823 0.033 0.000 0.686 96 V HN 0.115 nan 8.190 nan 0.000 0.468 97 N N 0.234 118.951 118.700 0.028 0.000 2.459 97 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 97 N C 1.615 177.022 175.510 -0.171 0.000 1.046 97 N CA 1.623 54.614 53.050 -0.098 0.000 0.904 97 N CB -0.290 38.087 38.487 -0.183 0.000 0.964 97 N HN 0.598 nan 8.380 nan 0.000 0.444 98 F N 2.003 121.882 119.950 -0.119 0.000 2.171 98 F HA -0.077 4.449 4.527 -0.001 0.000 0.300 98 F C 2.365 178.098 175.800 -0.111 0.000 1.090 98 F CA 1.014 58.941 58.000 -0.123 0.000 1.293 98 F CB -0.081 38.823 39.000 -0.160 0.000 1.013 98 F HN -0.081 nan 8.300 nan 0.000 0.486 99 K N 0.327 120.760 120.400 0.054 0.000 2.147 99 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 99 K C 1.967 178.520 176.600 -0.078 0.000 1.049 99 K CA 1.146 57.424 56.287 -0.016 0.000 0.936 99 K CB -0.365 32.107 32.500 -0.046 0.000 0.722 99 K HN 0.326 nan 8.250 nan 0.000 0.446 100 L N 0.441 121.556 121.223 -0.180 0.000 2.027 100 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 100 L C 2.446 179.248 176.870 -0.113 0.000 1.074 100 L CA 0.654 55.293 54.840 -0.335 0.000 0.745 100 L CB -0.493 41.276 42.059 -0.483 0.000 0.898 100 L HN 0.158 nan 8.230 nan 0.000 0.433 101 L N -0.577 120.591 121.223 -0.091 0.000 2.093 101 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 101 L C 2.581 179.448 176.870 -0.004 0.000 1.085 101 L CA 1.615 56.421 54.840 -0.057 0.000 0.755 101 L CB -0.436 41.559 42.059 -0.107 0.000 0.904 101 L HN 0.056 nan 8.230 nan 0.000 0.435 102 S N -1.176 114.532 115.700 0.015 0.000 2.370 102 S HA -0.284 4.185 4.470 -0.001 0.000 0.226 102 S C 1.956 176.615 174.600 0.098 0.000 1.033 102 S CA 1.530 59.761 58.200 0.050 0.000 1.011 102 S CB -0.618 62.611 63.200 0.048 0.000 0.852 102 S HN 0.778 nan 8.310 nan 0.000 0.457 103 H N 0.452 119.534 119.070 0.020 0.000 2.353 103 H HA -0.049 4.506 4.556 -0.002 0.000 0.300 103 H C 2.092 177.466 175.328 0.077 0.000 1.090 103 H CA 1.762 57.846 56.048 0.060 0.000 1.327 103 H CB -0.715 29.075 29.762 0.047 0.000 1.383 103 H HN 0.374 nan 8.280 nan 0.000 0.508 104 C N 0.033 119.307 119.300 -0.043 0.000 2.435 104 C HA -0.012 4.447 4.460 -0.001 0.000 0.279 104 C C 2.939 177.877 174.990 -0.088 0.000 1.321 104 C CA 0.636 59.594 59.018 -0.100 0.000 1.752 104 C CB -1.096 26.655 27.740 0.018 0.000 1.959 104 C HN 0.557 nan 8.230 nan 0.000 0.500 105 L N 0.193 121.406 121.223 -0.016 0.000 2.046 105 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 105 L C 2.579 179.470 176.870 0.033 0.000 1.077 105 L CA 1.384 56.252 54.840 0.047 0.000 0.747 105 L CB -0.517 41.607 42.059 0.108 0.000 0.896 105 L HN 0.387 nan 8.230 nan 0.000 0.432 106 L N -1.173 120.057 121.223 0.011 0.000 2.017 106 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 106 L C 2.553 179.282 176.870 -0.234 0.000 1.073 106 L CA 0.988 55.832 54.840 0.007 0.000 0.745 106 L CB -0.521 41.597 42.059 0.098 0.000 0.894 106 L HN 0.055 nan 8.230 nan 0.000 0.432 107 V N -0.354 119.378 119.914 -0.302 0.000 2.380 107 V HA -0.328 3.791 4.120 -0.001 0.000 0.251 107 V C 2.555 178.453 176.094 -0.325 0.000 1.063 107 V CA 2.397 64.483 62.300 -0.357 0.000 1.055 107 V CB -0.776 30.839 31.823 -0.347 0.000 0.657 107 V HN 0.510 nan 8.190 nan 0.000 0.455 108 T N 0.165 114.582 114.554 -0.227 0.000 2.737 108 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 108 T C 1.872 176.425 174.700 -0.246 0.000 1.038 108 T CA 1.509 63.496 62.100 -0.187 0.000 1.144 108 T CB -0.268 68.531 68.868 -0.115 0.000 0.866 108 T HN 0.308 nan 8.240 nan 0.000 0.434 109 L N 0.739 121.830 121.223 -0.221 0.000 2.046 109 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 109 L C 3.056 179.704 176.870 -0.369 0.000 1.077 109 L CA 1.225 55.956 54.840 -0.182 0.000 0.747 109 L CB -0.692 41.397 42.059 0.051 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.064 122.417 122.820 -0.778 0.000 1.902 110 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 110 A C 2.485 179.741 177.584 -0.546 0.000 1.181 110 A CA 1.752 53.119 52.037 -1.117 0.000 0.623 110 A CB -0.659 17.449 19.000 -1.486 0.000 0.818 110 A HN 0.409 nan 8.150 nan 0.000 0.443 111 A N -1.985 120.556 122.820 -0.465 0.000 2.015 111 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 111 A C 1.956 179.222 177.584 -0.530 0.000 1.163 111 A CA 1.426 53.194 52.037 -0.448 0.000 0.646 111 A CB -0.600 18.119 19.000 -0.468 0.000 0.806 111 A HN 0.681 nan 8.150 nan 0.000 0.448 112 H N -1.631 117.224 119.070 -0.358 0.000 2.729 112 H HA 0.312 4.867 4.556 -0.001 0.000 0.263 112 H C -0.026 175.195 175.328 -0.178 0.000 0.961 112 H CA 0.407 56.258 56.048 -0.329 0.000 1.217 112 H CB 0.429 29.803 29.762 -0.646 0.000 1.447 112 H HN 0.311 nan 8.280 nan 0.000 0.496 113 L N 2.987 124.181 121.223 -0.048 0.000 2.784 113 L HA 0.205 4.544 4.340 -0.001 0.000 0.241 113 L C -1.679 175.210 176.870 0.032 0.000 1.352 113 L CA -1.362 53.491 54.840 0.022 0.000 0.911 113 L CB 1.267 43.373 42.059 0.078 0.000 1.227 113 L HN -0.078 nan 8.230 nan 0.000 0.501 114 P HA -0.266 nan 4.420 nan 0.000 0.216 114 P C 1.444 178.783 177.300 0.065 0.000 1.154 114 P CA 1.783 64.894 63.100 0.017 0.000 0.865 114 P CB 0.471 32.164 31.700 -0.013 0.000 0.789 115 A N 0.027 122.880 122.820 0.055 0.000 1.929 115 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 115 A C 2.256 179.886 177.584 0.075 0.000 1.176 115 A CA 1.170 53.241 52.037 0.056 0.000 0.628 115 A CB -0.756 18.267 19.000 0.039 0.000 0.816 115 A HN 0.085 nan 8.150 nan 0.000 0.444 116 E N -0.999 119.259 120.200 0.098 0.000 2.076 116 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 116 E C 0.273 176.960 176.600 0.144 0.000 0.979 116 E CA 0.311 56.777 56.400 0.109 0.000 0.807 116 E CB -0.272 29.500 29.700 0.119 0.000 0.761 116 E HN 0.569 nan 8.360 nan 0.000 0.454 117 F N 3.758 123.721 119.950 0.022 0.000 2.626 117 F HA -0.026 4.500 4.527 -0.001 0.000 0.374 117 F C 0.689 176.518 175.800 0.049 0.000 1.184 117 F CA -0.080 57.935 58.000 0.026 0.000 1.339 117 F CB -0.551 38.438 39.000 -0.017 0.000 1.730 117 F HN -0.220 nan 8.300 nan 0.000 0.650 118 T N 0.591 115.110 114.554 -0.058 0.000 2.828 118 T HA 0.221 4.570 4.350 -0.001 0.000 0.290 118 T C -1.505 173.104 174.700 -0.153 0.000 1.019 118 T CA -1.551 60.513 62.100 -0.061 0.000 1.031 118 T CB 1.210 70.062 68.868 -0.027 0.000 1.001 118 T HN 0.071 nan 8.240 nan 0.000 0.531 119 P HA -0.074 nan 4.420 nan 0.000 0.215 119 P C 1.669 178.896 177.300 -0.122 0.000 1.157 119 P CA 1.714 64.757 63.100 -0.095 0.000 0.874 119 P CB -0.344 31.323 31.700 -0.055 0.000 0.790 120 A N -1.024 121.745 122.820 -0.085 0.000 1.969 120 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 120 A C 2.314 179.856 177.584 -0.071 0.000 1.169 120 A CA 1.559 53.554 52.037 -0.070 0.000 0.635 120 A CB -1.516 17.458 19.000 -0.044 0.000 0.810 120 A HN 0.048 nan 8.150 nan 0.000 0.445 121 V N -0.882 118.977 119.914 -0.091 0.000 2.407 121 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 121 V C 2.322 178.350 176.094 -0.111 0.000 1.041 121 V CA 1.929 64.182 62.300 -0.079 0.000 1.040 121 V CB -0.975 30.813 31.823 -0.058 0.000 0.671 121 V HN 0.856 nan 8.190 nan 0.000 0.455 122 H N 0.448 119.223 119.070 -0.492 0.000 2.325 122 H HA -0.283 4.272 4.556 -0.001 0.000 0.293 122 H C 2.196 177.412 175.328 -0.187 0.000 1.106 122 H CA 1.768 57.454 56.048 -0.603 0.000 1.247 122 H CB 0.117 29.365 29.762 -0.855 0.000 1.359 122 H HN 0.436 nan 8.280 nan 0.000 0.488 123 A N -0.062 122.720 122.820 -0.064 0.000 1.873 123 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 123 A C 2.625 180.222 177.584 0.022 0.000 1.186 123 A CA 1.608 53.607 52.037 -0.063 0.000 0.616 123 A CB -0.728 18.213 19.000 -0.098 0.000 0.823 123 A HN 0.496 nan 8.150 nan 0.000 0.442 124 S N 0.001 115.714 115.700 0.022 0.000 2.356 124 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 124 S C 1.851 176.524 174.600 0.121 0.000 1.032 124 S CA 1.492 59.722 58.200 0.051 0.000 1.005 124 S CB -0.499 62.713 63.200 0.021 0.000 0.867 124 S HN 0.487 nan 8.310 nan 0.000 0.449 125 L N 1.136 122.443 121.223 0.140 0.000 2.042 125 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 125 L C 2.409 179.438 176.870 0.264 0.000 1.076 125 L CA 1.480 56.462 54.840 0.237 0.000 0.749 125 L CB -0.567 41.643 42.059 0.252 0.000 0.893 125 L HN 0.264 nan 8.230 nan 0.000 0.432 126 D N 0.119 120.651 120.400 0.220 0.000 2.117 126 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 126 D C 2.167 178.536 176.300 0.116 0.000 0.987 126 D CA 1.337 55.448 54.000 0.185 0.000 0.829 126 D CB 0.155 41.071 40.800 0.193 0.000 0.961 126 D HN 0.116 nan 8.370 nan 0.000 0.460 127 K N -0.932 119.532 120.400 0.106 0.000 2.097 127 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 127 K C 2.018 178.672 176.600 0.090 0.000 1.050 127 K CA 0.753 57.083 56.287 0.071 0.000 0.938 127 K CB -0.273 32.265 32.500 0.062 0.000 0.718 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 F N 1.894 121.842 119.950 -0.003 0.000 2.084 128 F HA -0.140 4.386 4.527 -0.001 0.000 0.296 128 F C 1.691 177.467 175.800 -0.040 0.000 1.111 128 F CA 1.317 59.301 58.000 -0.027 0.000 1.224 128 F CB -0.330 38.652 39.000 -0.029 0.000 0.991 128 F HN -0.139 nan 8.300 nan 0.000 0.471 129 L N 0.173 121.277 121.223 -0.198 0.000 2.083 129 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 129 L C 2.817 179.551 176.870 -0.227 0.000 1.083 129 L CA 1.138 55.798 54.840 -0.300 0.000 0.752 129 L CB -1.299 40.730 42.059 -0.050 0.000 0.899 129 L HN 0.277 nan 8.230 nan 0.000 0.433 130 A N -0.907 121.841 122.820 -0.119 0.000 1.933 130 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 130 A C 2.559 180.044 177.584 -0.165 0.000 1.175 130 A CA 2.146 54.119 52.037 -0.107 0.000 0.628 130 A CB -0.596 18.372 19.000 -0.053 0.000 0.814 130 A HN 0.375 nan 8.150 nan 0.000 0.444 131 S N -0.902 114.685 115.700 -0.189 0.000 2.395 131 S HA -0.080 4.390 4.470 -0.001 0.000 0.225 131 S C 1.906 176.347 174.600 -0.265 0.000 1.027 131 S CA 1.304 59.391 58.200 -0.187 0.000 0.965 131 S CB -0.437 62.693 63.200 -0.117 0.000 0.812 131 S HN 0.276 nan 8.310 nan 0.000 0.482 132 V N 1.742 121.407 119.914 -0.415 0.000 2.287 132 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 132 V C 2.657 178.568 176.094 -0.305 0.000 1.053 132 V CA 2.255 64.314 62.300 -0.400 0.000 1.027 132 V CB -1.128 30.356 31.823 -0.564 0.000 0.646 132 V HN 0.500 nan 8.190 nan 0.000 0.447 133 S N -0.361 115.172 115.700 -0.279 0.000 2.374 133 S HA -0.262 4.207 4.470 -0.001 0.000 0.227 133 S C 2.051 176.351 174.600 -0.501 0.000 1.037 133 S CA 2.134 60.128 58.200 -0.344 0.000 1.024 133 S CB -0.546 62.541 63.200 -0.188 0.000 0.861 133 S HN 0.695 nan 8.310 nan 0.000 0.456 134 T N 1.984 116.333 114.554 -0.343 0.000 2.746 134 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 134 T C 1.940 176.468 174.700 -0.286 0.000 1.039 134 T CA 1.256 63.173 62.100 -0.304 0.000 1.142 134 T CB -0.389 68.357 68.868 -0.203 0.000 0.866 134 T HN 0.209 nan 8.240 nan 0.000 0.444 135 V N 1.613 121.380 119.914 -0.245 0.000 2.295 135 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 135 V C 2.463 178.428 176.094 -0.215 0.000 1.049 135 V CA 1.429 63.615 62.300 -0.190 0.000 1.024 135 V CB -0.674 31.058 31.823 -0.152 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.722 121.764 121.223 -0.302 0.000 2.265 136 L HA -0.119 4.220 4.340 -0.001 0.000 0.215 136 L C 2.310 178.978 176.870 -0.337 0.000 1.117 136 L CA 1.910 56.565 54.840 -0.310 0.000 0.782 136 L CB -0.816 41.022 42.059 -0.369 0.000 0.914 136 L HN 0.609 nan 8.230 nan 0.000 0.441 137 T N -5.444 108.774 114.554 -0.560 0.000 3.054 137 T HA 0.028 4.377 4.350 -0.001 0.000 0.255 137 T C 1.752 176.260 174.700 -0.320 0.000 1.035 137 T CA 0.400 62.070 62.100 -0.718 0.000 0.941 137 T CB 0.138 68.353 68.868 -1.089 0.000 1.026 137 T HN 0.305 nan 8.240 nan 0.000 0.533 138 S N 1.926 117.516 115.700 -0.182 0.000 2.447 138 S HA 0.015 4.484 4.470 -0.001 0.000 0.233 138 S C 1.567 176.161 174.600 -0.010 0.000 1.006 138 S CA 0.316 58.456 58.200 -0.100 0.000 0.957 138 S CB -0.432 62.713 63.200 -0.092 0.000 0.773 138 S HN 0.595 nan 8.310 nan 0.000 0.507 139 K N -0.549 119.882 120.400 0.052 0.000 2.373 139 K HA 0.289 4.608 4.320 -0.001 0.000 0.202 139 K C 0.605 177.274 176.600 0.115 0.000 1.025 139 K CA -0.221 56.102 56.287 0.059 0.000 1.115 139 K CB -0.033 32.456 32.500 -0.019 0.000 0.858 139 K HN 0.393 nan 8.250 nan 0.000 0.525 140 Y N 2.117 122.372 120.300 -0.075 0.000 2.256 140 Y HA -0.257 4.293 4.550 -0.001 0.000 0.288 140 Y C 1.167 177.073 175.900 0.011 0.000 1.155 140 Y CA 0.837 58.915 58.100 -0.037 0.000 1.203 140 Y CB 0.243 38.678 38.460 -0.041 0.000 0.980 140 Y HN 0.146 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.595 120.500 0.158 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.352 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535