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 1hbs_1_E 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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 0.953 122.184 121.223 0.013 0.000 2.325 2 L HA 0.830 5.170 4.340 0.000 0.000 0.279 2 L C 0.858 177.735 176.870 0.012 0.000 1.054 2 L CA -0.293 54.559 54.840 0.021 0.000 0.804 2 L CB 1.327 43.410 42.059 0.041 0.000 1.200 2 L HN 0.890 nan 8.230 nan 0.000 0.436 3 S N 1.987 117.691 115.700 0.007 0.000 2.633 3 S HA 0.305 4.775 4.470 0.000 0.000 0.257 3 S C -1.550 173.052 174.600 0.003 0.000 1.265 3 S CA -0.804 57.398 58.200 0.002 0.000 0.980 3 S CB 0.184 63.383 63.200 -0.000 0.000 1.017 3 S HN 0.702 nan 8.310 nan 0.000 0.577 4 P HA 0.153 nan 4.420 nan 0.000 0.241 4 P C 0.963 178.261 177.300 -0.002 0.000 1.191 4 P CA 0.848 63.947 63.100 -0.000 0.000 0.771 4 P CB -0.144 31.555 31.700 -0.001 0.000 0.929 5 A N 1.061 123.879 122.820 -0.002 0.000 1.975 5 A HA -0.092 4.228 4.320 0.000 0.000 0.215 5 A C 1.666 179.248 177.584 -0.003 0.000 1.170 5 A CA 1.315 53.350 52.037 -0.004 0.000 0.656 5 A CB -0.909 18.088 19.000 -0.005 0.000 0.821 5 A HN 0.163 nan 8.150 nan 0.000 0.449 6 D N 0.499 120.900 120.400 0.002 0.000 2.183 6 D HA -0.097 4.543 4.640 0.000 0.000 0.203 6 D C 1.657 177.955 176.300 -0.003 0.000 0.969 6 D CA 1.231 55.236 54.000 0.007 0.000 0.842 6 D CB -0.219 40.593 40.800 0.021 0.000 0.957 6 D HN 0.443 nan 8.370 nan 0.000 0.484 7 K N 0.403 120.802 120.400 -0.002 0.000 2.002 7 K HA -0.080 4.240 4.320 0.000 0.000 0.209 7 K C 2.165 178.750 176.600 -0.025 0.000 1.048 7 K CA 1.637 57.915 56.287 -0.015 0.000 0.930 7 K CB -0.533 31.961 32.500 -0.011 0.000 0.714 7 K HN 0.057 nan 8.250 nan 0.000 0.438 8 T N 1.494 116.039 114.554 -0.015 0.000 2.652 8 T HA -0.144 4.206 4.350 0.000 0.000 0.267 8 T C 1.637 176.328 174.700 -0.015 0.000 1.039 8 T CA 1.574 63.666 62.100 -0.013 0.000 1.153 8 T CB -0.440 68.424 68.868 -0.006 0.000 0.863 8 T HN 0.184 nan 8.240 nan 0.000 0.428 9 N N 0.927 119.620 118.700 -0.012 0.000 2.132 9 N HA -0.114 4.626 4.740 0.000 0.000 0.191 9 N C 1.911 177.409 175.510 -0.019 0.000 1.015 9 N CA 1.123 54.169 53.050 -0.007 0.000 0.864 9 N CB -0.653 37.833 38.487 -0.002 0.000 1.006 9 N HN 0.315 nan 8.380 nan 0.000 0.430 10 V N 0.412 120.289 119.914 -0.062 0.000 2.488 10 V HA -0.086 4.035 4.120 0.000 0.000 0.246 10 V C 2.231 178.243 176.094 -0.136 0.000 1.046 10 V CA 1.161 63.367 62.300 -0.157 0.000 1.053 10 V CB -0.403 31.182 31.823 -0.397 0.000 0.679 10 V HN 0.193 nan 8.190 nan 0.000 0.458 11 K N 0.556 120.914 120.400 -0.070 0.000 2.026 11 K HA -0.128 4.192 4.320 0.000 0.000 0.208 11 K C 2.325 178.966 176.600 0.069 0.000 1.048 11 K CA 1.724 58.005 56.287 -0.011 0.000 0.929 11 K CB -0.373 32.113 32.500 -0.024 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.439 12 A N 0.978 123.826 122.820 0.047 0.000 1.855 12 A HA 0.019 4.339 4.320 0.000 0.000 0.213 12 A C 2.300 179.931 177.584 0.079 0.000 1.195 12 A CA 1.437 53.503 52.037 0.048 0.000 0.610 12 A CB -0.798 18.222 19.000 0.034 0.000 0.837 12 A HN 0.334 nan 8.150 nan 0.000 0.444 13 A N -1.172 121.702 122.820 0.091 0.000 1.849 13 A HA -0.261 4.059 4.320 0.000 0.000 0.217 13 A C 2.145 179.846 177.584 0.194 0.000 1.202 13 A CA 1.638 53.757 52.037 0.136 0.000 0.629 13 A CB -1.163 17.917 19.000 0.133 0.000 0.834 13 A HN 0.837 nan 8.150 nan 0.000 0.447 14 W N 0.763 122.050 121.300 -0.022 0.000 2.699 14 W HA -0.007 4.654 4.660 0.000 0.000 0.249 14 W C 1.864 178.381 176.519 -0.004 0.000 1.280 14 W CA 1.046 58.387 57.345 -0.007 0.000 1.345 14 W CB -0.261 29.146 29.460 -0.087 0.000 1.128 14 W HN 0.388 nan 8.180 nan 0.000 0.642 15 G N 0.498 109.352 108.800 0.090 0.000 2.426 15 G HA2 -0.198 3.762 3.960 0.000 0.000 0.214 15 G HA3 -0.198 3.762 3.960 0.000 0.000 0.214 15 G C 1.573 176.453 174.900 -0.034 0.000 1.156 15 G CA 0.298 45.402 45.100 0.006 0.000 0.802 15 G HN -0.066 nan 8.290 nan 0.000 0.534 16 K N 0.620 121.032 120.400 0.019 0.000 2.189 16 K HA -0.123 4.197 4.320 0.000 0.000 0.207 16 K C 2.561 179.166 176.600 0.008 0.000 1.046 16 K CA 1.108 57.410 56.287 0.025 0.000 0.928 16 K CB -0.587 31.952 32.500 0.065 0.000 0.720 16 K HN 0.318 nan 8.250 nan 0.000 0.458 17 V N -0.388 119.485 119.914 -0.068 0.000 2.358 17 V HA -0.155 3.965 4.120 0.000 0.000 0.246 17 V C 2.170 178.052 176.094 -0.353 0.000 1.047 17 V CA 1.597 63.757 62.300 -0.233 0.000 1.035 17 V CB -1.327 30.174 31.823 -0.538 0.000 0.658 17 V HN 0.491 nan 8.190 nan 0.000 0.452 18 G N 0.961 109.571 108.800 -0.316 0.000 2.860 18 G HA2 -0.452 3.508 3.960 0.000 0.000 0.347 18 G HA3 -0.452 3.508 3.960 0.000 0.000 0.347 18 G C 1.171 175.879 174.900 -0.320 0.000 1.146 18 G CA 1.860 46.806 45.100 -0.258 0.000 1.064 18 G HN 1.231 nan 8.290 nan 0.000 0.857 19 A N -0.668 121.947 122.820 -0.342 0.000 2.415 19 A HA 0.465 4.785 4.320 0.000 0.000 0.248 19 A C 1.397 178.629 177.584 -0.586 0.000 1.299 19 A CA 0.819 52.610 52.037 -0.410 0.000 0.899 19 A CB -0.149 18.617 19.000 -0.391 0.000 0.997 19 A HN 0.698 nan 8.150 nan 0.000 0.506 20 H N -0.931 117.788 119.070 -0.585 0.000 2.551 20 H HA 0.202 4.759 4.556 0.000 0.000 0.271 20 H C 2.240 177.061 175.328 -0.845 0.000 0.984 20 H CA 0.595 56.202 56.048 -0.735 0.000 1.164 20 H CB 0.182 29.402 29.762 -0.904 0.000 1.437 20 H HN 0.573 nan 8.280 nan 0.000 0.550 21 A N 1.066 123.468 122.820 -0.697 0.000 2.038 21 A HA -0.249 4.071 4.320 0.000 0.000 0.224 21 A C 2.607 180.047 177.584 -0.240 0.000 1.190 21 A CA 2.043 53.765 52.037 -0.526 0.000 0.668 21 A CB -0.997 17.714 19.000 -0.482 0.000 0.820 21 A HN 0.494 nan 8.150 nan 0.000 0.474 22 G N -1.737 106.974 108.800 -0.147 0.000 2.744 22 G HA2 0.064 4.025 3.960 0.000 0.000 0.211 22 G HA3 0.064 4.025 3.960 0.000 0.000 0.211 22 G C 1.315 176.210 174.900 -0.009 0.000 1.146 22 G CA 0.821 45.897 45.100 -0.039 0.000 0.787 22 G HN 0.667 nan 8.290 nan 0.000 0.534 23 E N 0.003 120.164 120.200 -0.065 0.000 2.076 23 E HA -0.084 4.266 4.350 0.000 0.000 0.190 23 E C 1.693 178.346 176.600 0.088 0.000 0.979 23 E CA 0.318 56.727 56.400 0.015 0.000 0.807 23 E CB -0.268 29.441 29.700 0.015 0.000 0.761 23 E HN 0.651 nan 8.360 nan 0.000 0.454 24 Y N 0.229 120.434 120.300 -0.158 0.000 2.207 24 Y HA -0.155 4.395 4.550 0.000 0.000 0.287 24 Y C 2.564 178.423 175.900 -0.069 0.000 1.156 24 Y CA 0.299 58.271 58.100 -0.213 0.000 1.182 24 Y CB -0.308 38.018 38.460 -0.223 0.000 0.979 24 Y HN 0.248 nan 8.280 nan 0.000 0.521 25 G N -0.053 108.821 108.800 0.122 0.000 2.469 25 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 25 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 25 G C 1.675 176.623 174.900 0.080 0.000 1.136 25 G CA 1.041 46.206 45.100 0.108 0.000 0.759 25 G HN 0.459 nan 8.290 nan 0.000 0.562 26 A N 0.292 123.160 122.820 0.081 0.000 2.147 26 A HA 0.268 4.588 4.320 0.000 0.000 0.211 26 A C 2.040 179.677 177.584 0.089 0.000 1.160 26 A CA 1.309 53.401 52.037 0.090 0.000 0.781 26 A CB -0.141 18.922 19.000 0.105 0.000 0.842 26 A HN 0.523 nan 8.150 nan 0.000 0.475 27 E N 0.570 120.823 120.200 0.088 0.000 2.152 27 E HA -0.025 4.325 4.350 0.000 0.000 0.192 27 E C 1.907 178.522 176.600 0.026 0.000 0.983 27 E CA 0.975 57.421 56.400 0.078 0.000 0.818 27 E CB -0.294 29.469 29.700 0.106 0.000 0.758 27 E HN 0.422 nan 8.360 nan 0.000 0.467 28 A N 2.344 125.173 122.820 0.015 0.000 1.849 28 A HA -0.193 4.127 4.320 0.000 0.000 0.217 28 A C 2.328 179.855 177.584 -0.095 0.000 1.202 28 A CA 1.574 53.600 52.037 -0.019 0.000 0.629 28 A CB -1.021 17.991 19.000 0.019 0.000 0.834 28 A HN 0.369 nan 8.150 nan 0.000 0.447 29 L N -0.806 120.360 121.223 -0.094 0.000 2.021 29 L HA -0.290 4.050 4.340 0.000 0.000 0.215 29 L C 2.677 179.327 176.870 -0.367 0.000 1.074 29 L CA 2.357 57.018 54.840 -0.297 0.000 0.760 29 L CB -0.959 41.004 42.059 -0.161 0.000 0.889 29 L HN 0.606 nan 8.230 nan 0.000 0.433 30 E N -0.483 119.687 120.200 -0.049 0.000 2.086 30 E HA -0.269 4.081 4.350 0.000 0.000 0.200 30 E C 2.388 179.001 176.600 0.021 0.000 1.012 30 E CA 1.339 57.786 56.400 0.079 0.000 0.812 30 E CB 0.045 29.808 29.700 0.106 0.000 0.743 30 E HN 0.327 nan 8.360 nan 0.000 0.453 31 R N -0.061 120.417 120.500 -0.036 0.000 2.070 31 R HA -0.167 4.173 4.340 0.000 0.000 0.232 31 R C 2.485 178.751 176.300 -0.056 0.000 1.138 31 R CA 1.647 57.717 56.100 -0.051 0.000 0.936 31 R CB -0.443 29.828 30.300 -0.049 0.000 0.839 31 R HN 0.257 nan 8.270 nan 0.000 0.429 32 M N 0.092 119.630 119.600 -0.103 0.000 2.163 32 M HA -0.242 4.238 4.480 0.000 0.000 0.258 32 M C 1.846 178.099 176.300 -0.078 0.000 1.071 32 M CA 2.068 57.287 55.300 -0.136 0.000 1.093 32 M CB -0.320 31.970 32.600 -0.517 0.000 1.285 32 M HN 0.002 nan 8.290 nan 0.000 0.420 33 F N 0.415 120.365 119.950 0.001 0.000 2.126 33 F HA -0.169 4.358 4.527 0.000 0.000 0.299 33 F C 1.967 177.770 175.800 0.005 0.000 1.096 33 F CA 1.422 59.418 58.000 -0.006 0.000 1.255 33 F CB -1.380 37.588 39.000 -0.052 0.000 0.997 33 F HN 0.211 nan 8.300 nan 0.000 0.479 34 L N -0.873 120.423 121.223 0.122 0.000 2.270 34 L HA -0.024 4.316 4.340 0.000 0.000 0.210 34 L C 2.233 179.060 176.870 -0.071 0.000 1.104 34 L CA 1.163 56.021 54.840 0.030 0.000 0.804 34 L CB -1.111 40.953 42.059 0.008 0.000 0.937 34 L HN 0.054 nan 8.230 nan 0.000 0.450 35 S N -0.233 115.342 115.700 -0.209 0.000 2.425 35 S HA 0.103 4.573 4.470 0.000 0.000 0.225 35 S C 0.424 174.676 174.600 -0.581 0.000 1.024 35 S CA 0.128 57.980 58.200 -0.581 0.000 0.951 35 S CB -0.264 62.361 63.200 -0.958 0.000 0.796 35 S HN 0.276 nan 8.310 nan 0.000 0.498 36 F N 1.477 121.478 119.950 0.086 0.000 2.824 36 F HA 0.485 5.012 4.527 0.000 0.000 0.375 36 F C -2.532 173.354 175.800 0.143 0.000 1.190 36 F CA -2.942 55.116 58.000 0.097 0.000 1.180 36 F CB 0.885 39.932 39.000 0.079 0.000 1.477 36 F HN -0.130 nan 8.300 nan 0.000 0.542 37 P HA -0.193 nan 4.420 nan 0.000 0.222 37 P C 1.856 179.295 177.300 0.232 0.000 1.142 37 P CA 1.379 64.605 63.100 0.211 0.000 0.788 37 P CB 0.211 31.988 31.700 0.129 0.000 0.767 38 T N -0.612 114.094 114.554 0.254 0.000 2.624 38 T HA -0.215 4.135 4.350 0.000 0.000 0.268 38 T C 1.888 176.769 174.700 0.303 0.000 1.041 38 T CA 2.577 64.811 62.100 0.222 0.000 1.159 38 T CB -1.135 67.852 68.868 0.199 0.000 0.863 38 T HN 0.169 nan 8.240 nan 0.000 0.434 39 T N 0.217 115.024 114.554 0.422 0.000 3.155 39 T HA 0.017 4.367 4.350 0.000 0.000 0.264 39 T C 1.818 177.012 174.700 0.824 0.000 1.160 39 T CA 1.007 63.498 62.100 0.651 0.000 1.075 39 T CB -0.405 68.788 68.868 0.541 0.000 0.921 39 T HN 0.431 nan 8.240 nan 0.000 0.533 40 K N 0.381 121.079 120.400 0.497 0.000 2.148 40 K HA -0.085 4.235 4.320 0.000 0.000 0.204 40 K C 2.561 179.371 176.600 0.351 0.000 1.050 40 K CA 1.555 57.967 56.287 0.207 0.000 0.942 40 K CB -0.516 31.992 32.500 0.014 0.000 0.724 40 K HN 0.537 nan 8.250 nan 0.000 0.446 41 T N -0.082 114.610 114.554 0.229 0.000 2.684 41 T HA -0.246 4.104 4.350 0.000 0.000 0.267 41 T C 1.679 176.334 174.700 -0.076 0.000 1.032 41 T CA 1.652 63.763 62.100 0.019 0.000 1.155 41 T CB -0.469 68.288 68.868 -0.186 0.000 0.857 41 T HN 0.318 nan 8.240 nan 0.000 0.457 42 Y N 0.359 120.662 120.300 0.005 0.000 2.578 42 Y HA 0.326 4.876 4.550 0.000 0.000 0.297 42 Y C 0.322 175.781 175.900 -0.735 0.000 1.176 42 Y CA -0.545 57.221 58.100 -0.557 0.000 1.315 42 Y CB -0.068 37.869 38.460 -0.872 0.000 1.031 42 Y HN 0.276 nan 8.280 nan 0.000 0.524 43 F N -0.246 119.726 119.950 0.037 0.000 2.566 43 F HA 0.375 4.902 4.527 0.000 0.000 0.347 43 F C -1.953 173.882 175.800 0.058 0.000 1.515 43 F CA -3.718 54.259 58.000 -0.038 0.000 1.103 43 F CB -0.027 38.845 39.000 -0.214 0.000 1.385 43 F HN -0.184 nan 8.300 nan 0.000 0.560 44 P HA -0.207 nan 4.420 nan 0.000 0.216 44 P C 0.840 178.342 177.300 0.336 0.000 1.153 44 P CA 1.734 64.938 63.100 0.174 0.000 0.848 44 P CB -0.093 31.596 31.700 -0.018 0.000 0.787 45 H N -1.798 117.347 119.070 0.125 0.000 2.645 45 H HA 0.367 4.923 4.556 0.000 0.000 0.300 45 H C -0.245 175.320 175.328 0.394 0.000 1.065 45 H CA -1.372 54.791 56.048 0.193 0.000 1.173 45 H CB -1.913 27.941 29.762 0.153 0.000 1.383 45 H HN 0.145 nan 8.280 nan 0.000 0.566 46 F N 0.323 120.250 119.950 -0.038 0.000 2.561 46 F HA 0.228 4.756 4.527 0.000 0.000 0.321 46 F C -0.038 175.742 175.800 -0.033 0.000 1.065 46 F CA -1.553 56.392 58.000 -0.091 0.000 0.934 46 F CB 1.951 40.918 39.000 -0.055 0.000 1.215 46 F HN 0.024 nan 8.300 nan 0.000 0.471 47 D N 2.777 123.189 120.400 0.019 0.000 2.347 47 D HA 0.288 4.928 4.640 0.000 0.000 0.235 47 D C -0.495 175.823 176.300 0.029 0.000 1.149 47 D CA -0.126 53.873 54.000 -0.002 0.000 0.850 47 D CB 1.037 41.809 40.800 -0.047 0.000 1.061 47 D HN 0.306 nan 8.370 nan 0.000 0.487 48 L N 3.158 124.397 121.223 0.025 0.000 3.062 48 L HA 0.209 4.549 4.340 0.000 0.000 0.255 48 L C 0.861 177.761 176.870 0.050 0.000 1.274 48 L CA -0.421 54.436 54.840 0.028 0.000 1.047 48 L CB -0.322 41.696 42.059 -0.068 0.000 1.402 48 L HN 0.369 nan 8.230 nan 0.000 0.550 49 S N -1.093 114.629 115.700 0.037 0.000 2.568 49 S HA 0.059 4.529 4.470 0.000 0.000 0.282 49 S C 0.439 175.101 174.600 0.103 0.000 1.338 49 S CA -0.342 57.891 58.200 0.056 0.000 1.045 49 S CB 0.284 63.498 63.200 0.024 0.000 0.873 49 S HN 0.477 nan 8.310 nan 0.000 0.516 50 H N 2.239 121.330 119.070 0.036 0.000 3.173 50 H HA 0.206 4.762 4.556 0.000 0.000 0.311 50 H C 1.571 176.925 175.328 0.043 0.000 0.972 50 H CA 1.559 57.635 56.048 0.048 0.000 1.384 50 H CB -0.503 29.279 29.762 0.034 0.000 1.349 50 H HN 1.406 nan 8.280 nan 0.000 0.582 51 G N 3.388 112.044 108.800 -0.240 0.000 2.157 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 51 G C 0.187 175.034 174.900 -0.089 0.000 0.982 51 G CA 0.378 45.326 45.100 -0.254 0.000 0.650 51 G HN 1.007 nan 8.290 nan 0.000 0.527 52 S N -0.199 115.480 115.700 -0.034 0.000 2.632 52 S HA 0.728 5.198 4.470 0.000 0.000 0.271 52 S C 1.659 176.236 174.600 -0.039 0.000 1.260 52 S CA 0.436 58.606 58.200 -0.050 0.000 1.010 52 S CB 1.885 65.040 63.200 -0.075 0.000 0.965 52 S HN 1.561 nan 8.310 nan 0.000 0.534 53 A N 0.321 123.106 122.820 -0.058 0.000 2.131 53 A HA -0.154 4.166 4.320 0.000 0.000 0.220 53 A C 2.181 179.729 177.584 -0.060 0.000 1.158 53 A CA 1.630 53.641 52.037 -0.044 0.000 0.665 53 A CB -0.952 18.021 19.000 -0.044 0.000 0.795 53 A HN 0.942 nan 8.150 nan 0.000 0.460 54 Q N -0.241 119.475 119.800 -0.141 0.000 2.014 54 Q HA -0.182 4.158 4.340 0.000 0.000 0.207 54 Q C 1.761 177.711 176.000 -0.083 0.000 0.993 54 Q CA 2.716 58.319 55.803 -0.333 0.000 0.850 54 Q CB -0.180 28.314 28.738 -0.407 0.000 0.916 54 Q HN 0.441 nan 8.270 nan 0.000 0.417 55 V N 0.265 120.262 119.914 0.138 0.000 2.878 55 V HA -0.081 4.039 4.120 0.000 0.000 0.250 55 V C 2.188 178.402 176.094 0.200 0.000 1.075 55 V CA 1.390 63.897 62.300 0.344 0.000 1.096 55 V CB -0.475 31.551 31.823 0.338 0.000 0.724 55 V HN 0.324 nan 8.190 nan 0.000 0.467 56 K N 1.173 121.635 120.400 0.103 0.000 2.103 56 K HA -0.160 4.160 4.320 0.000 0.000 0.207 56 K C 2.126 178.783 176.600 0.096 0.000 1.048 56 K CA 1.773 58.109 56.287 0.082 0.000 0.930 56 K CB -0.530 31.995 32.500 0.043 0.000 0.716 56 K HN 0.489 nan 8.250 nan 0.000 0.444 57 G N -0.002 108.859 108.800 0.102 0.000 2.414 57 G HA2 -0.315 3.645 3.960 0.000 0.000 0.215 57 G HA3 -0.315 3.645 3.960 0.000 0.000 0.215 57 G C 1.295 176.323 174.900 0.214 0.000 1.188 57 G CA 1.232 46.404 45.100 0.121 0.000 0.783 57 G HN 0.452 nan 8.290 nan 0.000 0.537 58 H N 1.294 120.504 119.070 0.234 0.000 2.297 58 H HA -0.152 4.404 4.556 0.000 0.000 0.289 58 H C 2.654 178.115 175.328 0.221 0.000 1.105 58 H CA 2.281 58.522 56.048 0.321 0.000 1.219 58 H CB -0.879 29.152 29.762 0.448 0.000 1.351 58 H HN 0.240 nan 8.280 nan 0.000 0.481 59 G N -0.172 108.685 108.800 0.094 0.000 2.529 59 G HA2 -0.385 3.575 3.960 0.000 0.000 0.219 59 G HA3 -0.385 3.575 3.960 0.000 0.000 0.219 59 G C 1.803 176.728 174.900 0.041 0.000 1.177 59 G CA 1.334 46.469 45.100 0.059 0.000 0.773 59 G HN 0.513 nan 8.290 nan 0.000 0.573 60 K N 0.655 121.091 120.400 0.060 0.000 2.366 60 K HA 0.126 4.446 4.320 0.000 0.000 0.198 60 K C 2.234 178.868 176.600 0.057 0.000 1.044 60 K CA 0.764 57.079 56.287 0.047 0.000 0.973 60 K CB -0.026 32.498 32.500 0.040 0.000 0.767 60 K HN 0.299 nan 8.250 nan 0.000 0.475 61 K N -0.502 119.931 120.400 0.054 0.000 2.167 61 K HA -0.001 4.319 4.320 0.000 0.000 0.203 61 K C 1.770 178.396 176.600 0.043 0.000 1.052 61 K CA 0.804 57.132 56.287 0.069 0.000 0.956 61 K CB 0.113 32.684 32.500 0.118 0.000 0.735 61 K HN -0.086 nan 8.250 nan 0.000 0.451 62 V N 1.543 121.435 119.914 -0.036 0.000 2.270 62 V HA -0.233 3.887 4.120 0.000 0.000 0.245 62 V C 2.321 178.478 176.094 0.105 0.000 1.043 62 V CA 2.070 64.357 62.300 -0.022 0.000 1.014 62 V CB -0.492 31.229 31.823 -0.171 0.000 0.645 62 V HN 0.358 nan 8.190 nan 0.000 0.447 63 A N -0.343 122.569 122.820 0.154 0.000 1.948 63 A HA -0.284 4.036 4.320 0.000 0.000 0.220 63 A C 1.942 179.744 177.584 0.363 0.000 1.177 63 A CA 2.297 54.518 52.037 0.306 0.000 0.636 63 A CB -0.583 18.510 19.000 0.154 0.000 0.815 63 A HN 0.583 nan 8.150 nan 0.000 0.449 64 D N -0.353 120.172 120.400 0.208 0.000 2.110 64 D HA 0.070 4.710 4.640 0.000 0.000 0.202 64 D C 2.343 178.731 176.300 0.146 0.000 0.975 64 D CA 1.479 55.579 54.000 0.167 0.000 0.839 64 D CB -0.570 40.299 40.800 0.115 0.000 0.996 64 D HN 0.372 nan 8.370 nan 0.000 0.464 65 A N 0.714 123.603 122.820 0.115 0.000 1.908 65 A HA -0.174 4.147 4.320 0.000 0.000 0.218 65 A C 2.193 179.818 177.584 0.069 0.000 1.181 65 A CA 1.173 53.263 52.037 0.089 0.000 0.627 65 A CB -0.817 18.229 19.000 0.076 0.000 0.818 65 A HN 0.164 nan 8.150 nan 0.000 0.445 66 L N -0.883 120.366 121.223 0.044 0.000 2.021 66 L HA -0.209 4.131 4.340 0.000 0.000 0.215 66 L C 2.710 179.462 176.870 -0.198 0.000 1.074 66 L CA 2.438 57.241 54.840 -0.063 0.000 0.760 66 L CB -1.206 40.812 42.059 -0.068 0.000 0.889 66 L HN 0.348 nan 8.230 nan 0.000 0.433 67 T N -1.455 113.085 114.554 -0.023 0.000 2.942 67 T HA -0.105 4.245 4.350 0.000 0.000 0.265 67 T C 1.756 176.516 174.700 0.100 0.000 1.062 67 T CA 1.125 63.333 62.100 0.180 0.000 1.139 67 T CB -0.181 68.992 68.868 0.508 0.000 0.883 67 T HN 0.333 nan 8.240 nan 0.000 0.468 68 N N 1.308 120.075 118.700 0.112 0.000 2.250 68 N HA 0.095 4.835 4.740 0.000 0.000 0.181 68 N C 1.790 177.419 175.510 0.199 0.000 1.017 68 N CA 1.374 54.519 53.050 0.158 0.000 0.866 68 N CB -0.340 38.269 38.487 0.203 0.000 0.985 68 N HN 0.306 nan 8.380 nan 0.000 0.429 69 A N -0.297 122.591 122.820 0.112 0.000 2.067 69 A HA 0.096 4.416 4.320 0.000 0.000 0.217 69 A C 2.144 179.775 177.584 0.078 0.000 1.156 69 A CA 0.765 52.875 52.037 0.121 0.000 0.683 69 A CB -0.369 18.673 19.000 0.070 0.000 0.808 69 A HN 0.173 nan 8.150 nan 0.000 0.455 70 V N -0.527 119.354 119.914 -0.055 0.000 2.719 70 V HA -0.110 4.010 4.120 0.000 0.000 0.252 70 V C 2.699 178.727 176.094 -0.111 0.000 1.065 70 V CA 1.538 63.715 62.300 -0.206 0.000 1.086 70 V CB -0.577 30.913 31.823 -0.554 0.000 0.700 70 V HN 0.560 nan 8.190 nan 0.000 0.467 71 A N -1.553 121.216 122.820 -0.086 0.000 2.238 71 A HA -0.012 4.308 4.320 0.000 0.000 0.208 71 A C 1.177 178.610 177.584 -0.252 0.000 1.177 71 A CA 0.609 52.515 52.037 -0.217 0.000 0.804 71 A CB -0.324 18.478 19.000 -0.331 0.000 0.823 71 A HN 0.720 nan 8.150 nan 0.000 0.482 72 H N -1.842 117.226 119.070 -0.003 0.000 2.907 72 H HA 0.116 4.673 4.556 0.000 0.000 0.233 72 H C 1.030 176.359 175.328 0.002 0.000 1.285 72 H CA 0.059 56.108 56.048 0.001 0.000 0.981 72 H CB -0.078 29.686 29.762 0.004 0.000 2.255 72 H HN 0.142 nan 8.280 nan 0.000 0.601 73 V N 0.735 120.715 119.914 0.109 0.000 2.511 73 V HA -0.272 3.848 4.120 0.000 0.000 0.257 73 V C 1.423 177.548 176.094 0.053 0.000 1.088 73 V CA 2.329 64.673 62.300 0.073 0.000 1.098 73 V CB 0.067 31.914 31.823 0.041 0.000 0.674 73 V HN 0.427 nan 8.190 nan 0.000 0.470 74 D N -1.404 119.030 120.400 0.058 0.000 2.324 74 D HA 0.072 4.712 4.640 0.000 0.000 0.212 74 D C 0.712 177.035 176.300 0.037 0.000 0.984 74 D CA 0.777 54.800 54.000 0.039 0.000 0.885 74 D CB 0.335 41.152 40.800 0.030 0.000 0.996 74 D HN 0.524 nan 8.370 nan 0.000 0.505 75 D N 0.185 120.616 120.400 0.051 0.000 2.945 75 D HA 0.103 4.743 4.640 0.000 0.000 0.369 75 D C 1.369 177.668 176.300 -0.002 0.000 1.294 75 D CA -0.113 53.899 54.000 0.020 0.000 0.778 75 D CB 0.178 40.989 40.800 0.018 0.000 1.188 75 D HN -0.206 nan 8.370 nan 0.000 0.479 76 M N 0.803 120.409 119.600 0.011 0.000 2.089 76 M HA -0.088 4.392 4.480 0.000 0.000 0.257 76 M C -1.045 175.231 176.300 -0.040 0.000 1.071 76 M CA 1.792 57.090 55.300 -0.004 0.000 1.096 76 M CB -0.799 31.798 32.600 -0.004 0.000 1.330 76 M HN 0.131 nan 8.290 nan 0.000 0.403 77 P HA -0.081 nan 4.420 nan 0.000 0.220 77 P C 0.303 177.573 177.300 -0.050 0.000 1.148 77 P CA 1.517 64.586 63.100 -0.053 0.000 0.803 77 P CB -0.609 31.066 31.700 -0.042 0.000 0.782 78 N N 0.168 118.837 118.700 -0.052 0.000 2.290 78 N HA -0.001 4.740 4.740 0.000 0.000 0.179 78 N C 1.985 177.452 175.510 -0.072 0.000 1.016 78 N CA 0.783 53.799 53.050 -0.057 0.000 0.871 78 N CB -0.595 37.857 38.487 -0.058 0.000 0.987 78 N HN 0.004 nan 8.380 nan 0.000 0.431 79 A N 1.247 123.998 122.820 -0.114 0.000 1.877 79 A HA -0.061 4.260 4.320 0.000 0.000 0.216 79 A C 1.907 179.442 177.584 -0.083 0.000 1.186 79 A CA 1.222 53.159 52.037 -0.166 0.000 0.620 79 A CB -0.675 18.154 19.000 -0.287 0.000 0.822 79 A HN 0.196 nan 8.150 nan 0.000 0.443 80 L N -0.190 120.993 121.223 -0.066 0.000 2.592 80 L HA 0.046 4.386 4.340 0.000 0.000 0.227 80 L C 2.294 179.145 176.870 -0.032 0.000 1.127 80 L CA 0.279 55.091 54.840 -0.046 0.000 0.884 80 L CB -0.113 41.907 42.059 -0.065 0.000 1.065 80 L HN 0.220 nan 8.230 nan 0.000 0.457 81 S N 1.164 116.847 115.700 -0.028 0.000 2.389 81 S HA -0.352 4.118 4.470 0.000 0.000 0.229 81 S C 2.220 176.833 174.600 0.023 0.000 1.048 81 S CA 2.049 60.243 58.200 -0.009 0.000 1.117 81 S CB -0.374 62.818 63.200 -0.012 0.000 1.020 81 S HN 0.584 nan 8.310 nan 0.000 0.430 82 A N 0.301 123.143 122.820 0.036 0.000 2.014 82 A HA 0.101 4.421 4.320 0.000 0.000 0.218 82 A C 1.977 179.620 177.584 0.099 0.000 1.163 82 A CA 0.816 52.888 52.037 0.059 0.000 0.652 82 A CB -0.392 18.640 19.000 0.054 0.000 0.808 82 A HN 0.378 nan 8.150 nan 0.000 0.449 83 L N 0.474 121.754 121.223 0.094 0.000 2.240 83 L HA -0.029 4.311 4.340 0.000 0.000 0.211 83 L C 2.482 179.517 176.870 0.275 0.000 1.106 83 L CA 2.298 57.254 54.840 0.195 0.000 0.793 83 L CB -0.636 41.477 42.059 0.090 0.000 0.927 83 L HN 0.462 nan 8.230 nan 0.000 0.446 84 S N -2.132 113.637 115.700 0.115 0.000 2.406 84 S HA -0.070 4.400 4.470 0.000 0.000 0.224 84 S C 1.669 176.341 174.600 0.120 0.000 1.030 84 S CA 0.437 58.694 58.200 0.095 0.000 0.958 84 S CB -0.347 62.842 63.200 -0.019 0.000 0.811 84 S HN 0.306 nan 8.310 nan 0.000 0.489 85 D N 1.456 121.913 120.400 0.094 0.000 2.133 85 D HA -0.063 4.578 4.640 0.000 0.000 0.195 85 D C 1.734 178.094 176.300 0.100 0.000 0.997 85 D CA 0.785 54.840 54.000 0.093 0.000 0.840 85 D CB -0.274 40.580 40.800 0.090 0.000 0.947 85 D HN 0.248 nan 8.370 nan 0.000 0.452 86 L N -0.229 121.068 121.223 0.125 0.000 2.168 86 L HA -0.010 4.330 4.340 0.000 0.000 0.203 86 L C 1.874 178.747 176.870 0.005 0.000 1.078 86 L CA 1.489 56.363 54.840 0.057 0.000 0.780 86 L CB -0.689 41.403 42.059 0.054 0.000 0.939 86 L HN 0.018 nan 8.230 nan 0.000 0.451 87 H N -0.104 119.010 119.070 0.073 0.000 2.287 87 H HA -0.155 4.401 4.556 0.000 0.000 0.292 87 H C 2.193 177.480 175.328 -0.069 0.000 1.068 87 H CA 2.036 58.167 56.048 0.138 0.000 1.192 87 H CB -1.050 28.907 29.762 0.326 0.000 1.360 87 H HN 0.394 nan 8.280 nan 0.000 0.516 88 A N 0.826 123.515 122.820 -0.218 0.000 1.940 88 A HA -0.279 4.041 4.320 0.000 0.000 0.221 88 A C 1.521 178.603 177.584 -0.837 0.000 1.190 88 A CA 2.452 53.814 52.037 -1.125 0.000 0.647 88 A CB -0.587 18.018 19.000 -0.657 0.000 0.821 88 A HN 0.689 nan 8.150 nan 0.000 0.457 89 H N -2.858 116.084 119.070 -0.213 0.000 2.755 89 H HA 0.269 4.825 4.556 0.000 0.000 0.273 89 H C 1.607 176.865 175.328 -0.116 0.000 1.055 89 H CA 0.618 56.577 56.048 -0.149 0.000 1.191 89 H CB 0.374 30.084 29.762 -0.087 0.000 1.536 89 H HN 0.539 nan 8.280 nan 0.000 0.529 90 K N 0.831 121.216 120.400 -0.025 0.000 2.309 90 K HA 0.132 4.452 4.320 0.000 0.000 0.210 90 K C 1.774 178.337 176.600 -0.063 0.000 1.114 90 K CA 0.140 56.408 56.287 -0.032 0.000 0.912 90 K CB 0.529 33.010 32.500 -0.031 0.000 1.198 90 K HN -0.006 nan 8.250 nan 0.000 0.471 91 L N 0.716 121.880 121.223 -0.098 0.000 2.049 91 L HA 0.081 4.421 4.340 0.000 0.000 0.203 91 L C 0.390 177.211 176.870 -0.081 0.000 1.074 91 L CA 0.549 55.314 54.840 -0.125 0.000 0.749 91 L CB -0.582 41.344 42.059 -0.222 0.000 0.907 91 L HN 0.078 nan 8.230 nan 0.000 0.439 92 R N 0.256 120.679 120.500 -0.129 0.000 2.955 92 R HA -0.132 4.208 4.340 0.000 0.000 0.239 92 R C -0.780 175.552 176.300 0.055 0.000 0.848 92 R CA 0.016 56.013 56.100 -0.172 0.000 0.586 92 R CB -2.303 27.893 30.300 -0.174 0.000 1.098 92 R HN 0.107 nan 8.270 nan 0.000 0.499 93 V N 0.923 120.899 119.914 0.104 0.000 2.572 93 V HA -0.007 4.113 4.120 0.000 0.000 0.291 93 V C 1.202 177.349 176.094 0.088 0.000 1.039 93 V CA -0.119 62.096 62.300 -0.141 0.000 1.055 93 V CB 1.024 32.687 31.823 -0.267 0.000 0.969 93 V HN 0.333 nan 8.190 nan 0.000 0.482 94 D N 6.320 126.742 120.400 0.037 0.000 2.350 94 D HA 0.149 4.789 4.640 0.000 0.000 0.249 94 D C -1.650 174.735 176.300 0.143 0.000 1.119 94 D CA -1.530 52.601 54.000 0.219 0.000 0.886 94 D CB 2.133 43.115 40.800 0.305 0.000 1.195 94 D HN 0.282 nan 8.370 nan 0.000 0.437 95 P HA -0.096 nan 4.420 nan 0.000 0.231 95 P C 1.388 178.756 177.300 0.115 0.000 1.158 95 P CA 0.450 63.679 63.100 0.216 0.000 0.763 95 P CB 0.116 31.818 31.700 0.004 0.000 0.805 96 V N -1.424 118.526 119.914 0.060 0.000 2.594 96 V HA -0.238 3.882 4.120 0.000 0.000 0.253 96 V C 1.630 177.705 176.094 -0.031 0.000 1.069 96 V CA 1.916 64.222 62.300 0.011 0.000 1.082 96 V CB -1.937 29.893 31.823 0.013 0.000 0.680 96 V HN 0.133 nan 8.190 nan 0.000 0.469 97 N N 0.204 118.882 118.700 -0.036 0.000 2.331 97 N HA -0.016 4.724 4.740 0.000 0.000 0.180 97 N C 1.514 176.881 175.510 -0.239 0.000 1.019 97 N CA 1.056 54.017 53.050 -0.149 0.000 0.881 97 N CB -0.402 37.977 38.487 -0.181 0.000 0.972 97 N HN 0.405 nan 8.380 nan 0.000 0.435 98 F N 1.686 121.576 119.950 -0.100 0.000 2.186 98 F HA -0.026 4.501 4.527 0.000 0.000 0.299 98 F C 2.268 178.012 175.800 -0.092 0.000 1.090 98 F CA 1.044 58.981 58.000 -0.106 0.000 1.307 98 F CB -0.131 38.781 39.000 -0.147 0.000 1.019 98 F HN -0.058 nan 8.300 nan 0.000 0.489 99 K N 0.557 120.997 120.400 0.066 0.000 2.020 99 K HA -0.209 4.111 4.320 0.000 0.000 0.212 99 K C 1.961 178.531 176.600 -0.050 0.000 1.050 99 K CA 1.907 58.191 56.287 -0.006 0.000 0.929 99 K CB -0.439 32.033 32.500 -0.046 0.000 0.714 99 K HN 0.279 nan 8.250 nan 0.000 0.443 100 L N 0.311 121.447 121.223 -0.145 0.000 2.095 100 L HA -0.086 4.254 4.340 0.000 0.000 0.204 100 L C 2.532 179.368 176.870 -0.055 0.000 1.080 100 L CA 0.683 55.373 54.840 -0.250 0.000 0.759 100 L CB -0.497 41.191 42.059 -0.618 0.000 0.914 100 L HN 0.210 nan 8.230 nan 0.000 0.439 101 L N 0.140 121.324 121.223 -0.065 0.000 2.395 101 L HA -0.057 4.283 4.340 0.000 0.000 0.218 101 L C 2.551 179.444 176.870 0.039 0.000 1.130 101 L CA 0.585 55.412 54.840 -0.022 0.000 0.826 101 L CB -0.002 42.013 42.059 -0.074 0.000 0.941 101 L HN 0.315 nan 8.230 nan 0.000 0.451 102 S N -1.621 114.116 115.700 0.062 0.000 2.383 102 S HA -0.245 4.225 4.470 0.000 0.000 0.227 102 S C 1.824 176.504 174.600 0.132 0.000 1.026 102 S CA 1.032 59.281 58.200 0.081 0.000 0.981 102 S CB -0.520 62.720 63.200 0.067 0.000 0.818 102 S HN 0.597 nan 8.310 nan 0.000 0.472 103 H N 0.585 119.699 119.070 0.073 0.000 2.363 103 H HA -0.047 4.510 4.556 0.000 0.000 0.301 103 H C 2.016 177.409 175.328 0.108 0.000 1.074 103 H CA 1.480 57.592 56.048 0.107 0.000 1.354 103 H CB -0.288 29.553 29.762 0.132 0.000 1.397 103 H HN 0.388 nan 8.280 nan 0.000 0.516 104 C N 0.909 120.187 119.300 -0.037 0.000 2.367 104 C HA -0.206 4.254 4.460 0.000 0.000 0.276 104 C C 3.029 177.954 174.990 -0.108 0.000 1.195 104 C CA 1.139 60.113 59.018 -0.073 0.000 1.756 104 C CB -1.288 26.453 27.740 0.002 0.000 2.046 104 C HN 0.524 nan 8.230 nan 0.000 0.453 105 L N -0.279 120.936 121.223 -0.013 0.000 2.010 105 L HA -0.239 4.101 4.340 0.000 0.000 0.219 105 L C 2.379 179.268 176.870 0.032 0.000 1.077 105 L CA 1.789 56.659 54.840 0.049 0.000 0.773 105 L CB -0.707 41.422 42.059 0.117 0.000 0.892 105 L HN 0.348 nan 8.230 nan 0.000 0.436 106 L N -1.171 120.068 121.223 0.026 0.000 1.921 106 L HA -0.217 4.123 4.340 0.000 0.000 0.219 106 L C 2.371 179.153 176.870 -0.147 0.000 1.081 106 L CA 1.800 56.666 54.840 0.043 0.000 0.771 106 L CB -0.744 41.391 42.059 0.128 0.000 0.888 106 L HN -0.020 nan 8.230 nan 0.000 0.433 107 V N -0.327 119.432 119.914 -0.258 0.000 2.313 107 V HA -0.415 3.706 4.120 0.000 0.000 0.253 107 V C 2.412 178.333 176.094 -0.288 0.000 1.070 107 V CA 2.457 64.571 62.300 -0.310 0.000 1.057 107 V CB -0.983 30.627 31.823 -0.355 0.000 0.653 107 V HN 0.718 nan 8.190 nan 0.000 0.450 108 T N -0.549 113.880 114.554 -0.208 0.000 2.706 108 T HA -0.081 4.269 4.350 0.000 0.000 0.255 108 T C 1.833 176.396 174.700 -0.228 0.000 1.048 108 T CA 1.321 63.333 62.100 -0.147 0.000 1.153 108 T CB -0.379 68.442 68.868 -0.079 0.000 0.865 108 T HN 0.251 nan 8.240 nan 0.000 0.414 109 L N 1.022 122.116 121.223 -0.215 0.000 2.127 109 L HA -0.093 4.247 4.340 0.000 0.000 0.211 109 L C 2.690 179.342 176.870 -0.363 0.000 1.089 109 L CA 1.292 55.983 54.840 -0.249 0.000 0.757 109 L CB -0.684 41.390 42.059 0.025 0.000 0.899 109 L HN 0.288 nan 8.230 nan 0.000 0.434 110 A N -0.534 121.934 122.820 -0.588 0.000 1.828 110 A HA -0.167 4.153 4.320 0.000 0.000 0.215 110 A C 2.302 179.479 177.584 -0.678 0.000 1.203 110 A CA 1.778 53.147 52.037 -1.112 0.000 0.614 110 A CB -1.119 17.451 19.000 -0.715 0.000 0.844 110 A HN 0.380 nan 8.150 nan 0.000 0.445 111 A N -2.756 119.781 122.820 -0.471 0.000 2.235 111 A HA 0.031 4.351 4.320 0.000 0.000 0.208 111 A C 1.694 178.995 177.584 -0.472 0.000 1.172 111 A CA 1.152 52.941 52.037 -0.415 0.000 0.786 111 A CB -0.532 18.240 19.000 -0.380 0.000 0.804 111 A HN 0.666 nan 8.150 nan 0.000 0.479 112 H N -1.729 117.117 119.070 -0.374 0.000 3.241 112 H HA 0.296 4.852 4.556 0.000 0.000 0.260 112 H C -0.817 174.375 175.328 -0.227 0.000 1.084 112 H CA 0.286 56.127 56.048 -0.344 0.000 1.203 112 H CB 0.677 30.031 29.762 -0.680 0.000 1.524 112 H HN 0.366 nan 8.280 nan 0.000 0.521 113 L N 1.124 122.289 121.223 -0.097 0.000 2.433 113 L HA 0.333 4.673 4.340 0.000 0.000 0.256 113 L C -1.874 174.972 176.870 -0.039 0.000 1.063 113 L CA -1.518 53.307 54.840 -0.025 0.000 0.922 113 L CB 1.712 43.789 42.059 0.030 0.000 1.238 113 L HN -0.228 nan 8.230 nan 0.000 0.466 114 P HA -0.306 nan 4.420 nan 0.000 0.218 114 P C 0.376 177.685 177.300 0.016 0.000 1.132 114 P CA 2.214 65.291 63.100 -0.039 0.000 0.968 114 P CB 0.241 31.919 31.700 -0.037 0.000 0.783 115 A N -1.375 121.476 122.820 0.053 0.000 3.082 115 A HA 0.293 4.613 4.320 0.000 0.000 0.328 115 A C 0.404 178.048 177.584 0.100 0.000 1.089 115 A CA -0.395 51.700 52.037 0.097 0.000 0.802 115 A CB 0.337 19.379 19.000 0.070 0.000 1.138 115 A HN 0.035 nan 8.150 nan 0.000 0.474 116 E N 0.108 120.390 120.200 0.137 0.000 2.603 116 E HA 0.067 4.417 4.350 0.000 0.000 0.224 116 E C -0.332 176.378 176.600 0.184 0.000 0.896 116 E CA 0.009 56.482 56.400 0.122 0.000 1.224 116 E CB 0.369 30.142 29.700 0.122 0.000 1.206 116 E HN 0.693 nan 8.360 nan 0.000 0.576 117 F N 3.563 123.527 119.950 0.023 0.000 2.395 117 F HA 0.318 4.845 4.527 0.000 0.000 0.347 117 F C -0.124 175.707 175.800 0.052 0.000 1.157 117 F CA -0.165 57.856 58.000 0.035 0.000 1.272 117 F CB 0.268 39.273 39.000 0.007 0.000 1.607 117 F HN -0.332 nan 8.300 nan 0.000 0.571 118 T N 4.290 118.782 114.554 -0.104 0.000 2.788 118 T HA 0.183 4.533 4.350 0.000 0.000 0.280 118 T C -1.505 173.041 174.700 -0.256 0.000 0.984 118 T CA -1.051 60.978 62.100 -0.118 0.000 0.972 118 T CB 1.256 70.100 68.868 -0.040 0.000 1.039 118 T HN 0.229 nan 8.240 nan 0.000 0.530 119 P HA -0.071 nan 4.420 nan 0.000 0.216 119 P C 1.173 178.373 177.300 -0.167 0.000 1.153 119 P CA 1.054 64.058 63.100 -0.160 0.000 0.858 119 P CB -0.021 31.625 31.700 -0.090 0.000 0.789 120 A N -1.371 121.376 122.820 -0.122 0.000 2.208 120 A HA -0.009 4.311 4.320 0.000 0.000 0.209 120 A C 2.075 179.617 177.584 -0.069 0.000 1.161 120 A CA 0.822 52.804 52.037 -0.092 0.000 0.782 120 A CB -1.078 17.888 19.000 -0.057 0.000 0.816 120 A HN 0.030 nan 8.150 nan 0.000 0.477 121 V N -1.245 118.617 119.914 -0.088 0.000 2.599 121 V HA -0.155 3.966 4.120 0.000 0.000 0.245 121 V C 2.246 178.312 176.094 -0.046 0.000 1.046 121 V CA 1.815 64.081 62.300 -0.057 0.000 1.065 121 V CB -0.722 31.085 31.823 -0.027 0.000 0.703 121 V HN 0.882 nan 8.190 nan 0.000 0.464 122 H N 0.241 119.135 119.070 -0.293 0.000 2.299 122 H HA -0.090 4.466 4.556 0.000 0.000 0.302 122 H C 2.248 177.540 175.328 -0.060 0.000 1.078 122 H CA 1.384 57.214 56.048 -0.362 0.000 1.323 122 H CB 0.081 29.412 29.762 -0.719 0.000 1.381 122 H HN 0.377 nan 8.280 nan 0.000 0.498 123 A N 0.391 123.225 122.820 0.023 0.000 1.849 123 A HA -0.275 4.045 4.320 0.000 0.000 0.216 123 A C 2.636 180.254 177.584 0.057 0.000 1.225 123 A CA 2.440 54.472 52.037 -0.009 0.000 0.653 123 A CB -1.506 17.467 19.000 -0.045 0.000 0.844 123 A HN 0.508 nan 8.150 nan 0.000 0.453 124 S N -0.709 115.022 115.700 0.052 0.000 2.387 124 S HA -0.049 4.421 4.470 0.000 0.000 0.226 124 S C 1.805 176.492 174.600 0.144 0.000 1.026 124 S CA 1.425 59.670 58.200 0.075 0.000 0.972 124 S CB -0.631 62.591 63.200 0.036 0.000 0.814 124 S HN 0.467 nan 8.310 nan 0.000 0.477 125 L N 0.636 121.966 121.223 0.178 0.000 2.376 125 L HA 0.153 4.493 4.340 0.000 0.000 0.219 125 L C 1.947 179.019 176.870 0.336 0.000 1.133 125 L CA 1.105 56.116 54.840 0.285 0.000 0.816 125 L CB -0.726 41.504 42.059 0.284 0.000 0.933 125 L HN 0.123 nan 8.230 nan 0.000 0.449 126 D N 1.297 121.829 120.400 0.218 0.000 2.084 126 D HA -0.199 4.441 4.640 0.000 0.000 0.194 126 D C 2.045 178.413 176.300 0.113 0.000 0.990 126 D CA 1.686 55.786 54.000 0.166 0.000 0.826 126 D CB 0.098 40.980 40.800 0.137 0.000 0.971 126 D HN 0.349 nan 8.370 nan 0.000 0.453 127 K N -0.781 119.676 120.400 0.095 0.000 2.296 127 K HA 0.013 4.333 4.320 0.000 0.000 0.200 127 K C 2.050 178.674 176.600 0.041 0.000 1.048 127 K CA 0.546 56.862 56.287 0.048 0.000 0.966 127 K CB -0.284 32.242 32.500 0.043 0.000 0.754 127 K HN 0.266 nan 8.250 nan 0.000 0.466 128 F N 1.729 121.669 119.950 -0.018 0.000 2.084 128 F HA -0.116 4.411 4.527 0.000 0.000 0.296 128 F C 1.795 177.560 175.800 -0.058 0.000 1.111 128 F CA 1.045 59.018 58.000 -0.045 0.000 1.224 128 F CB -0.413 38.555 39.000 -0.054 0.000 0.991 128 F HN -0.131 nan 8.300 nan 0.000 0.471 129 L N 0.349 121.148 121.223 -0.707 0.000 2.079 129 L HA -0.163 4.177 4.340 0.000 0.000 0.210 129 L C 2.719 179.365 176.870 -0.373 0.000 1.081 129 L CA 1.355 55.794 54.840 -0.668 0.000 0.752 129 L CB -0.779 41.207 42.059 -0.123 0.000 0.896 129 L HN 0.400 nan 8.230 nan 0.000 0.433 130 A N -1.325 121.369 122.820 -0.210 0.000 1.877 130 A HA -0.211 4.109 4.320 0.000 0.000 0.216 130 A C 2.413 179.885 177.584 -0.187 0.000 1.186 130 A CA 2.015 53.971 52.037 -0.136 0.000 0.620 130 A CB -0.794 18.169 19.000 -0.061 0.000 0.822 130 A HN 0.425 nan 8.150 nan 0.000 0.443 131 S N -0.910 114.666 115.700 -0.206 0.000 2.359 131 S HA -0.164 4.306 4.470 0.000 0.000 0.223 131 S C 1.916 176.353 174.600 -0.272 0.000 1.039 131 S CA 1.513 59.595 58.200 -0.195 0.000 1.042 131 S CB -0.545 62.572 63.200 -0.139 0.000 0.915 131 S HN 0.361 nan 8.310 nan 0.000 0.439 132 V N 1.149 120.814 119.914 -0.416 0.000 2.548 132 V HA -0.097 4.023 4.120 0.000 0.000 0.249 132 V C 2.179 178.035 176.094 -0.396 0.000 1.055 132 V CA 1.718 63.776 62.300 -0.404 0.000 1.065 132 V CB -0.542 30.958 31.823 -0.538 0.000 0.681 132 V HN 0.437 nan 8.190 nan 0.000 0.462 133 S N -0.808 114.656 115.700 -0.394 0.000 2.399 133 S HA -0.196 4.274 4.470 0.000 0.000 0.231 133 S C 1.956 176.163 174.600 -0.655 0.000 1.022 133 S CA 1.926 59.784 58.200 -0.571 0.000 0.983 133 S CB -0.323 62.708 63.200 -0.283 0.000 0.803 133 S HN 0.689 nan 8.310 nan 0.000 0.480 134 T N 1.873 116.180 114.554 -0.411 0.000 2.812 134 T HA -0.026 4.324 4.350 0.000 0.000 0.264 134 T C 1.928 176.432 174.700 -0.327 0.000 1.042 134 T CA 1.073 62.971 62.100 -0.336 0.000 1.140 134 T CB -0.248 68.487 68.868 -0.223 0.000 0.870 134 T HN 0.188 nan 8.240 nan 0.000 0.445 135 V N 1.430 121.162 119.914 -0.303 0.000 2.295 135 V HA -0.098 4.022 4.120 0.000 0.000 0.246 135 V C 2.393 178.330 176.094 -0.260 0.000 1.049 135 V CA 1.505 63.665 62.300 -0.233 0.000 1.024 135 V CB -0.604 31.106 31.823 -0.189 0.000 0.648 135 V HN 0.411 nan 8.190 nan 0.000 0.447 136 L N -0.390 120.594 121.223 -0.399 0.000 2.291 136 L HA -0.048 4.292 4.340 0.000 0.000 0.214 136 L C 1.846 178.346 176.870 -0.618 0.000 1.120 136 L CA 1.329 55.866 54.840 -0.505 0.000 0.799 136 L CB -0.363 41.195 42.059 -0.834 0.000 0.925 136 L HN 0.294 nan 8.230 nan 0.000 0.446 137 T N -2.159 112.018 114.554 -0.628 0.000 3.182 137 T HA 0.065 4.415 4.350 0.000 0.000 0.277 137 T C 1.624 176.008 174.700 -0.526 0.000 1.013 137 T CA 0.303 61.899 62.100 -0.841 0.000 0.900 137 T CB 0.343 68.602 68.868 -1.015 0.000 1.098 137 T HN 0.235 nan 8.240 nan 0.000 0.543 138 S N 2.257 117.793 115.700 -0.273 0.000 2.383 138 S HA -0.060 4.410 4.470 0.000 0.000 0.227 138 S C 1.221 175.806 174.600 -0.025 0.000 1.026 138 S CA 0.784 58.905 58.200 -0.130 0.000 0.981 138 S CB -0.188 62.948 63.200 -0.106 0.000 0.818 138 S HN 0.458 nan 8.310 nan 0.000 0.472 139 K N 0.002 120.427 120.400 0.041 0.000 2.832 139 K HA 0.361 4.681 4.320 0.000 0.000 0.211 139 K C -0.124 176.425 176.600 -0.084 0.000 1.112 139 K CA -0.171 56.126 56.287 0.017 0.000 1.108 139 K CB 0.045 32.536 32.500 -0.014 0.000 0.899 139 K HN 0.226 nan 8.250 nan 0.000 0.464 140 Y N 1.653 121.845 120.300 -0.179 0.000 2.314 140 Y HA -0.061 4.489 4.550 0.000 0.000 0.294 140 Y C 0.544 176.426 175.900 -0.030 0.000 1.119 140 Y CA 0.763 58.785 58.100 -0.131 0.000 1.179 140 Y CB 0.497 38.889 38.460 -0.114 0.000 1.025 140 Y HN 0.168 nan 8.280 nan 0.000 0.541 141 R N 0.000 120.572 120.500 0.120 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535