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 1r1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVAPVNFKL 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 0.000 176.100 176.094 0.011 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.732 124.968 121.223 0.023 0.000 2.315 2 L HA 0.571 4.909 4.340 -0.003 0.000 0.283 2 L C 1.172 178.053 176.870 0.018 0.000 1.089 2 L CA 0.249 55.110 54.840 0.035 0.000 0.833 2 L CB 1.240 43.338 42.059 0.065 0.000 1.170 2 L HN 1.045 nan 8.230 nan 0.000 0.442 3 S N 3.350 119.057 115.700 0.012 0.000 2.617 3 S HA 0.291 4.759 4.470 -0.003 0.000 0.259 3 S C -1.838 172.762 174.600 0.000 0.000 1.301 3 S CA -1.079 57.123 58.200 0.003 0.000 0.984 3 S CB 0.904 64.104 63.200 -0.000 0.000 0.954 3 S HN 0.364 nan 8.310 nan 0.000 0.572 4 P HA 0.013 nan 4.420 nan 0.000 0.217 4 P C 1.564 178.858 177.300 -0.010 0.000 1.150 4 P CA 1.841 64.937 63.100 -0.007 0.000 0.832 4 P CB -0.261 31.435 31.700 -0.007 0.000 0.787 5 A N -0.247 122.568 122.820 -0.009 0.000 1.898 5 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 5 A C 2.010 179.587 177.584 -0.012 0.000 1.181 5 A CA 1.884 53.915 52.037 -0.010 0.000 0.620 5 A CB -1.369 17.625 19.000 -0.009 0.000 0.819 5 A HN 0.085 nan 8.150 nan 0.000 0.442 6 D N 0.042 120.438 120.400 -0.007 0.000 2.092 6 D HA -0.155 4.483 4.640 -0.003 0.000 0.193 6 D C 1.927 178.211 176.300 -0.026 0.000 0.994 6 D CA 1.581 55.579 54.000 -0.003 0.000 0.828 6 D CB -0.279 40.532 40.800 0.018 0.000 0.963 6 D HN 0.503 nan 8.370 nan 0.000 0.450 7 K N -0.001 120.381 120.400 -0.030 0.000 2.057 7 K HA -0.075 4.243 4.320 -0.003 0.000 0.207 7 K C 2.217 178.779 176.600 -0.063 0.000 1.049 7 K CA 1.232 57.482 56.287 -0.060 0.000 0.931 7 K CB -0.190 32.285 32.500 -0.040 0.000 0.714 7 K HN 0.062 nan 8.250 nan 0.000 0.440 8 T N 1.145 115.677 114.554 -0.037 0.000 2.708 8 T HA -0.118 4.230 4.350 -0.003 0.000 0.266 8 T C 1.526 176.212 174.700 -0.025 0.000 1.037 8 T CA 1.541 63.625 62.100 -0.028 0.000 1.146 8 T CB -0.372 68.485 68.868 -0.017 0.000 0.865 8 T HN 0.339 nan 8.240 nan 0.000 0.435 9 N N 0.420 119.106 118.700 -0.023 0.000 2.120 9 N HA -0.092 4.646 4.740 -0.003 0.000 0.188 9 N C 1.873 177.376 175.510 -0.013 0.000 1.024 9 N CA 0.952 53.995 53.050 -0.012 0.000 0.852 9 N CB -0.211 38.270 38.487 -0.011 0.000 1.003 9 N HN 0.116 nan 8.380 nan 0.000 0.424 10 V N 1.635 121.510 119.914 -0.064 0.000 2.307 10 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 10 V C 2.043 178.091 176.094 -0.076 0.000 1.045 10 V CA 1.606 63.823 62.300 -0.138 0.000 1.024 10 V CB -0.387 31.188 31.823 -0.412 0.000 0.651 10 V HN 0.266 nan 8.190 nan 0.000 0.449 11 K N 0.198 120.549 120.400 -0.081 0.000 2.103 11 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 11 K C 2.272 178.897 176.600 0.041 0.000 1.048 11 K CA 1.528 57.805 56.287 -0.016 0.000 0.930 11 K CB -0.387 32.092 32.500 -0.036 0.000 0.716 11 K HN 0.490 nan 8.250 nan 0.000 0.444 12 A N 1.452 124.288 122.820 0.027 0.000 1.872 12 A HA -0.048 4.270 4.320 -0.003 0.000 0.214 12 A C 2.386 180.007 177.584 0.061 0.000 1.187 12 A CA 1.651 53.709 52.037 0.035 0.000 0.614 12 A CB -0.700 18.314 19.000 0.023 0.000 0.826 12 A HN 0.310 nan 8.150 nan 0.000 0.442 13 A N -1.459 121.413 122.820 0.087 0.000 1.877 13 A HA -0.197 4.122 4.320 -0.003 0.000 0.216 13 A C 2.162 179.829 177.584 0.137 0.000 1.186 13 A CA 1.402 53.513 52.037 0.124 0.000 0.620 13 A CB -0.956 18.145 19.000 0.168 0.000 0.822 13 A HN 0.827 nan 8.150 nan 0.000 0.443 14 W N 0.817 122.121 121.300 0.007 0.000 2.402 14 W HA -0.110 4.548 4.660 -0.003 0.000 0.286 14 W C 2.051 178.578 176.519 0.013 0.000 1.221 14 W CA 1.370 58.724 57.345 0.015 0.000 1.257 14 W CB -0.366 29.064 29.460 -0.050 0.000 1.120 14 W HN 0.396 nan 8.180 nan 0.000 0.551 15 G N 0.903 109.740 108.800 0.061 0.000 2.442 15 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.219 15 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.219 15 G C 1.420 176.268 174.900 -0.086 0.000 1.141 15 G CA 1.332 46.427 45.100 -0.008 0.000 0.763 15 G HN 0.142 nan 8.290 nan 0.000 0.554 16 K N 0.443 120.807 120.400 -0.060 0.000 2.211 16 K HA 0.035 4.354 4.320 -0.003 0.000 0.203 16 K C 2.434 178.981 176.600 -0.089 0.000 1.050 16 K CA 0.819 57.081 56.287 -0.041 0.000 0.945 16 K CB -0.464 32.049 32.500 0.021 0.000 0.732 16 K HN 0.197 nan 8.250 nan 0.000 0.451 17 V N -0.074 119.689 119.914 -0.252 0.000 2.261 17 V HA -0.126 3.993 4.120 -0.003 0.000 0.246 17 V C 1.881 177.730 176.094 -0.409 0.000 1.047 17 V CA 1.703 63.767 62.300 -0.395 0.000 1.015 17 V CB -1.428 29.838 31.823 -0.929 0.000 0.642 17 V HN 0.666 nan 8.190 nan 0.000 0.446 18 G N 0.363 108.927 108.800 -0.393 0.000 2.690 18 G HA2 -0.409 3.550 3.960 -0.003 0.000 0.334 18 G HA3 -0.409 3.550 3.960 -0.003 0.000 0.334 18 G C 1.242 175.936 174.900 -0.342 0.000 1.250 18 G CA 1.140 46.061 45.100 -0.299 0.000 0.994 18 G HN 1.183 nan 8.290 nan 0.000 0.549 19 A N -1.033 121.539 122.820 -0.414 0.000 2.121 19 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 19 A C 1.724 179.008 177.584 -0.500 0.000 1.154 19 A CA 1.942 53.726 52.037 -0.421 0.000 0.679 19 A CB -0.496 18.247 19.000 -0.429 0.000 0.795 19 A HN 0.731 nan 8.150 nan 0.000 0.458 20 H N -0.253 118.525 119.070 -0.488 0.000 2.547 20 H HA 0.321 4.875 4.556 -0.003 0.000 0.274 20 H C 2.084 176.965 175.328 -0.745 0.000 1.024 20 H CA 0.423 56.020 56.048 -0.752 0.000 1.155 20 H CB -0.543 28.382 29.762 -1.395 0.000 1.344 20 H HN 0.548 nan 8.280 nan 0.000 0.598 21 A N 1.085 123.680 122.820 -0.376 0.000 1.863 21 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 21 A C 2.796 180.338 177.584 -0.070 0.000 1.233 21 A CA 2.090 54.013 52.037 -0.190 0.000 0.655 21 A CB -1.267 17.697 19.000 -0.059 0.000 0.839 21 A HN 0.484 nan 8.150 nan 0.000 0.454 22 G N -1.198 107.572 108.800 -0.050 0.000 2.448 22 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.219 22 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.219 22 G C 1.480 176.390 174.900 0.016 0.000 1.127 22 G CA 1.146 46.248 45.100 0.004 0.000 0.766 22 G HN 0.722 nan 8.290 nan 0.000 0.552 23 E N -0.405 119.781 120.200 -0.023 0.000 2.046 23 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 23 E C 2.013 178.700 176.600 0.145 0.000 0.982 23 E CA 0.480 56.900 56.400 0.034 0.000 0.800 23 E CB -0.276 29.425 29.700 0.001 0.000 0.756 23 E HN 0.686 nan 8.360 nan 0.000 0.449 24 Y N -0.131 120.097 120.300 -0.120 0.000 2.242 24 Y HA -0.102 4.446 4.550 -0.003 0.000 0.291 24 Y C 2.525 178.409 175.900 -0.028 0.000 1.137 24 Y CA 0.216 58.234 58.100 -0.138 0.000 1.181 24 Y CB -0.187 38.155 38.460 -0.197 0.000 0.989 24 Y HN 0.239 nan 8.280 nan 0.000 0.527 25 G N 0.141 109.044 108.800 0.171 0.000 2.421 25 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 25 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 25 G C 1.842 176.784 174.900 0.070 0.000 1.171 25 G CA 0.967 46.140 45.100 0.121 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 A N 0.608 123.473 122.820 0.076 0.000 1.933 26 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 26 A C 2.163 179.780 177.584 0.056 0.000 1.175 26 A CA 2.021 54.101 52.037 0.071 0.000 0.628 26 A CB -0.447 18.598 19.000 0.075 0.000 0.814 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 E N -0.100 120.142 120.200 0.070 0.000 2.106 27 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 27 E C 2.101 178.706 176.600 0.008 0.000 0.984 27 E CA 0.947 57.384 56.400 0.061 0.000 0.806 27 E CB -0.245 29.505 29.700 0.084 0.000 0.750 27 E HN 0.529 nan 8.360 nan 0.000 0.458 28 A N 1.134 123.953 122.820 -0.001 0.000 1.902 28 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 28 A C 2.197 179.704 177.584 -0.129 0.000 1.181 28 A CA 1.090 53.101 52.037 -0.042 0.000 0.623 28 A CB -0.612 18.386 19.000 -0.003 0.000 0.818 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -0.917 120.203 121.223 -0.171 0.000 2.017 29 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 29 L C 2.684 179.238 176.870 -0.527 0.000 1.073 29 L CA 1.897 56.464 54.840 -0.455 0.000 0.745 29 L CB -0.560 41.307 42.059 -0.320 0.000 0.894 29 L HN 0.616 nan 8.230 nan 0.000 0.432 30 E N 0.525 120.642 120.200 -0.138 0.000 2.077 30 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 30 E C 2.345 178.935 176.600 -0.016 0.000 0.989 30 E CA 1.186 57.608 56.400 0.036 0.000 0.800 30 E CB 0.077 29.856 29.700 0.131 0.000 0.746 30 E HN 0.331 nan 8.360 nan 0.000 0.452 31 R N -0.036 120.430 120.500 -0.056 0.000 2.105 31 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 31 R C 2.547 178.816 176.300 -0.052 0.000 1.135 31 R CA 1.808 57.876 56.100 -0.054 0.000 0.967 31 R CB -0.343 29.920 30.300 -0.062 0.000 0.861 31 R HN 0.368 nan 8.270 nan 0.000 0.442 32 M N -0.005 119.535 119.600 -0.100 0.000 2.077 32 M HA -0.148 4.331 4.480 -0.003 0.000 0.261 32 M C 1.387 177.718 176.300 0.052 0.000 1.070 32 M CA 1.769 57.070 55.300 0.002 0.000 1.125 32 M CB -0.037 32.461 32.600 -0.170 0.000 1.339 32 M HN 0.004 nan 8.290 nan 0.000 0.409 33 F N 0.814 120.781 119.950 0.028 0.000 2.161 33 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 33 F C 2.083 177.883 175.800 0.000 0.000 1.089 33 F CA 1.218 59.223 58.000 0.008 0.000 1.282 33 F CB -1.158 37.814 39.000 -0.047 0.000 1.010 33 F HN 0.176 nan 8.300 nan 0.000 0.485 34 L N -1.538 119.771 121.223 0.144 0.000 2.068 34 L HA -0.124 4.214 4.340 -0.003 0.000 0.204 34 L C 2.457 179.283 176.870 -0.072 0.000 1.076 34 L CA 1.102 55.965 54.840 0.037 0.000 0.753 34 L CB -0.775 41.290 42.059 0.010 0.000 0.910 34 L HN -0.027 nan 8.230 nan 0.000 0.439 35 S N -0.864 114.718 115.700 -0.197 0.000 2.406 35 S HA 0.025 4.494 4.470 -0.003 0.000 0.228 35 S C 0.400 174.549 174.600 -0.751 0.000 1.020 35 S CA 0.914 58.795 58.200 -0.531 0.000 0.965 35 S CB 0.003 62.740 63.200 -0.772 0.000 0.798 35 S HN 0.192 nan 8.310 nan 0.000 0.488 36 F N 0.566 120.563 119.950 0.077 0.000 2.564 36 F HA 0.372 4.897 4.527 -0.004 0.000 0.361 36 F C -2.248 173.625 175.800 0.123 0.000 1.161 36 F CA -2.117 55.935 58.000 0.087 0.000 1.198 36 F CB 1.376 40.424 39.000 0.080 0.000 1.424 36 F HN -0.042 nan 8.300 nan 0.000 0.517 37 P HA -0.206 nan 4.420 nan 0.000 0.217 37 P C 1.855 179.264 177.300 0.182 0.000 1.148 37 P CA 1.846 65.044 63.100 0.163 0.000 0.828 37 P CB -0.079 31.677 31.700 0.093 0.000 0.783 38 T N -3.593 111.076 114.554 0.192 0.000 2.897 38 T HA -0.177 4.171 4.350 -0.003 0.000 0.271 38 T C 1.685 176.520 174.700 0.225 0.000 1.084 38 T CA 1.939 64.138 62.100 0.165 0.000 1.123 38 T CB -1.852 67.107 68.868 0.153 0.000 0.865 38 T HN 0.249 nan 8.240 nan 0.000 0.496 39 T N -0.116 114.633 114.554 0.324 0.000 3.007 39 T HA 0.052 4.400 4.350 -0.003 0.000 0.270 39 T C 1.750 176.774 174.700 0.539 0.000 1.107 39 T CA 0.638 63.008 62.100 0.450 0.000 1.118 39 T CB -0.477 68.633 68.868 0.403 0.000 0.889 39 T HN 0.470 nan 8.240 nan 0.000 0.506 40 K N 1.348 121.956 120.400 0.347 0.000 2.442 40 K HA -0.027 4.292 4.320 -0.003 0.000 0.198 40 K C 2.489 179.157 176.600 0.114 0.000 1.042 40 K CA 1.370 57.739 56.287 0.136 0.000 0.958 40 K CB -0.347 32.123 32.500 -0.051 0.000 0.766 40 K HN 0.679 nan 8.250 nan 0.000 0.474 41 T N -1.945 112.641 114.554 0.052 0.000 3.007 41 T HA -0.140 4.209 4.350 -0.003 0.000 0.270 41 T C 1.413 175.939 174.700 -0.291 0.000 1.107 41 T CA 0.843 62.851 62.100 -0.153 0.000 1.118 41 T CB -0.257 68.448 68.868 -0.271 0.000 0.889 41 T HN 0.176 nan 8.240 nan 0.000 0.506 42 Y N 0.004 120.316 120.300 0.021 0.000 2.482 42 Y HA 0.421 4.970 4.550 -0.001 0.000 0.270 42 Y C 0.379 175.967 175.900 -0.520 0.000 1.152 42 Y CA -0.859 57.118 58.100 -0.205 0.000 1.292 42 Y CB 0.177 38.506 38.460 -0.218 0.000 1.070 42 Y HN 0.244 nan 8.280 nan 0.000 0.528 43 F N 0.372 120.261 119.950 -0.101 0.000 2.679 43 F HA 0.341 4.866 4.527 -0.003 0.000 0.354 43 F C -1.655 174.080 175.800 -0.109 0.000 1.423 43 F CA -2.499 55.369 58.000 -0.219 0.000 1.141 43 F CB 0.414 39.093 39.000 -0.535 0.000 1.168 43 F HN -0.122 nan 8.300 nan 0.000 0.530 44 P HA -0.174 nan 4.420 nan 0.000 0.218 44 P C 0.544 177.952 177.300 0.179 0.000 1.148 44 P CA 1.796 64.889 63.100 -0.011 0.000 0.822 44 P CB 0.082 31.670 31.700 -0.187 0.000 0.784 45 H N -2.922 116.225 119.070 0.128 0.000 2.528 45 H HA 0.273 4.828 4.556 -0.002 0.000 0.282 45 H C 0.174 175.609 175.328 0.177 0.000 1.097 45 H CA -0.773 55.344 56.048 0.115 0.000 1.121 45 H CB -0.147 29.659 29.762 0.073 0.000 1.590 45 H HN 0.096 nan 8.280 nan 0.000 0.553 46 F N 1.792 121.821 119.950 0.131 0.000 2.375 46 F HA 0.029 4.554 4.527 -0.004 0.000 0.333 46 F C 0.715 176.536 175.800 0.035 0.000 1.104 46 F CA -0.911 57.147 58.000 0.097 0.000 1.149 46 F CB 0.919 40.002 39.000 0.139 0.000 1.190 46 F HN 0.102 nan 8.300 nan 0.000 0.533 47 D N 4.779 125.242 120.400 0.104 0.000 2.402 47 D HA 0.108 4.747 4.640 -0.003 0.000 0.235 47 D C 0.240 176.618 176.300 0.130 0.000 1.226 47 D CA 0.230 54.271 54.000 0.069 0.000 0.918 47 D CB 0.200 40.999 40.800 -0.001 0.000 1.043 47 D HN 0.480 nan 8.370 nan 0.000 0.506 48 L N 2.514 123.787 121.223 0.085 0.000 2.629 48 L HA 0.093 4.431 4.340 -0.003 0.000 0.230 48 L C 0.977 177.887 176.870 0.068 0.000 1.151 48 L CA -0.332 54.529 54.840 0.035 0.000 0.924 48 L CB -0.524 41.420 42.059 -0.192 0.000 1.137 48 L HN 0.301 nan 8.230 nan 0.000 0.457 49 S N -1.767 113.976 115.700 0.072 0.000 2.573 49 S HA -0.012 4.456 4.470 -0.003 0.000 0.277 49 S C 0.142 174.812 174.600 0.116 0.000 1.346 49 S CA -0.514 57.739 58.200 0.088 0.000 1.034 49 S CB 0.467 63.706 63.200 0.065 0.000 0.879 49 S HN 0.313 nan 8.310 nan 0.000 0.528 50 H N 1.427 120.530 119.070 0.054 0.000 3.125 50 H HA 0.322 4.876 4.556 -0.003 0.000 0.310 50 H C 1.670 177.032 175.328 0.056 0.000 0.980 50 H CA 1.571 57.653 56.048 0.058 0.000 1.422 50 H CB -0.432 29.355 29.762 0.042 0.000 1.432 50 H HN 1.237 nan 8.280 nan 0.000 0.577 51 G N 3.467 111.949 108.800 -0.530 0.000 2.155 51 G HA2 -0.323 3.636 3.960 -0.003 0.000 0.257 51 G HA3 -0.323 3.636 3.960 -0.003 0.000 0.257 51 G C 0.410 175.247 174.900 -0.106 0.000 0.983 51 G CA 0.633 45.527 45.100 -0.344 0.000 0.676 51 G HN 1.111 nan 8.290 nan 0.000 0.528 52 S N -0.377 115.303 115.700 -0.033 0.000 2.560 52 S HA 0.621 5.089 4.470 -0.003 0.000 0.284 52 S C 1.783 176.398 174.600 0.026 0.000 1.327 52 S CA 0.542 58.750 58.200 0.013 0.000 1.055 52 S CB 1.698 64.928 63.200 0.050 0.000 0.868 52 S HN 1.737 nan 8.310 nan 0.000 0.506 53 A N 2.601 125.430 122.820 0.014 0.000 1.972 53 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 53 A C 2.322 179.933 177.584 0.045 0.000 1.169 53 A CA 1.618 53.668 52.037 0.021 0.000 0.635 53 A CB -0.895 18.106 19.000 0.003 0.000 0.810 53 A HN 0.951 nan 8.150 nan 0.000 0.446 54 Q N -0.702 119.113 119.800 0.025 0.000 2.084 54 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 54 Q C 2.097 178.272 176.000 0.292 0.000 0.978 54 Q CA 1.670 57.481 55.803 0.013 0.000 0.844 54 Q CB -0.231 28.354 28.738 -0.254 0.000 0.898 54 Q HN 0.513 nan 8.270 nan 0.000 0.426 55 V N 0.846 120.945 119.914 0.309 0.000 2.453 55 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 55 V C 2.215 178.460 176.094 0.252 0.000 1.048 55 V CA 1.204 63.724 62.300 0.366 0.000 1.049 55 V CB -0.364 31.628 31.823 0.282 0.000 0.672 55 V HN 0.195 nan 8.190 nan 0.000 0.457 56 K N 0.924 121.419 120.400 0.158 0.000 2.057 56 K HA -0.105 4.214 4.320 -0.003 0.000 0.207 56 K C 2.178 178.853 176.600 0.125 0.000 1.049 56 K CA 1.659 58.010 56.287 0.106 0.000 0.931 56 K CB -0.945 31.589 32.500 0.058 0.000 0.714 56 K HN 0.492 nan 8.250 nan 0.000 0.440 57 G N -0.768 108.124 108.800 0.153 0.000 2.402 57 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.216 57 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.216 57 G C 1.597 176.627 174.900 0.217 0.000 1.162 57 G CA 1.133 46.327 45.100 0.156 0.000 0.777 57 G HN 0.455 nan 8.290 nan 0.000 0.539 58 H N 0.625 119.839 119.070 0.241 0.000 2.395 58 H HA 0.078 4.633 4.556 -0.002 0.000 0.299 58 H C 2.629 178.075 175.328 0.197 0.000 1.070 58 H CA 1.619 57.837 56.048 0.284 0.000 1.356 58 H CB -0.448 29.587 29.762 0.454 0.000 1.401 58 H HN 0.217 nan 8.280 nan 0.000 0.524 59 G N 0.434 109.290 108.800 0.093 0.000 2.422 59 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 59 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 59 G C 1.697 176.607 174.900 0.016 0.000 1.146 59 G CA 0.776 45.888 45.100 0.021 0.000 0.769 59 G HN 0.452 nan 8.290 nan 0.000 0.547 60 K N 0.511 120.938 120.400 0.044 0.000 2.097 60 K HA -0.016 4.303 4.320 -0.003 0.000 0.205 60 K C 2.409 179.037 176.600 0.046 0.000 1.050 60 K CA 1.069 57.385 56.287 0.049 0.000 0.938 60 K CB -0.145 32.386 32.500 0.051 0.000 0.718 60 K HN 0.209 nan 8.250 nan 0.000 0.442 61 K N 0.235 120.649 120.400 0.022 0.000 2.057 61 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 61 K C 2.026 178.627 176.600 0.002 0.000 1.050 61 K CA 1.323 57.627 56.287 0.028 0.000 0.935 61 K CB -0.034 32.498 32.500 0.052 0.000 0.715 61 K HN -0.040 nan 8.250 nan 0.000 0.439 62 V N 1.468 121.326 119.914 -0.092 0.000 2.287 62 V HA -0.288 3.831 4.120 -0.003 0.000 0.248 62 V C 2.352 178.481 176.094 0.058 0.000 1.053 62 V CA 2.167 64.435 62.300 -0.054 0.000 1.027 62 V CB -0.705 31.045 31.823 -0.121 0.000 0.646 62 V HN 0.383 nan 8.190 nan 0.000 0.447 63 A N -0.272 122.625 122.820 0.129 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.003 0.000 0.217 63 A C 1.965 179.726 177.584 0.296 0.000 1.181 63 A CA 1.964 54.187 52.037 0.310 0.000 0.623 63 A CB -0.628 18.558 19.000 0.309 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.066 120.573 120.400 0.177 0.000 2.178 64 D HA -0.024 4.615 4.640 -0.003 0.000 0.201 64 D C 2.151 178.523 176.300 0.120 0.000 0.980 64 D CA 1.372 55.465 54.000 0.155 0.000 0.842 64 D CB -0.324 40.537 40.800 0.103 0.000 0.948 64 D HN 0.431 nan 8.370 nan 0.000 0.472 65 A N 0.358 123.228 122.820 0.083 0.000 1.930 65 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 65 A C 2.314 179.903 177.584 0.008 0.000 1.175 65 A CA 0.710 52.775 52.037 0.046 0.000 0.627 65 A CB -0.616 18.405 19.000 0.036 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.781 120.423 121.223 -0.032 0.000 2.093 66 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 66 L C 2.724 179.422 176.870 -0.287 0.000 1.085 66 L CA 1.695 56.402 54.840 -0.222 0.000 0.755 66 L CB -0.844 40.924 42.059 -0.484 0.000 0.904 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 T N -0.611 113.927 114.554 -0.027 0.000 2.788 67 T HA -0.180 4.168 4.350 -0.003 0.000 0.268 67 T C 1.681 176.439 174.700 0.096 0.000 1.044 67 T CA 1.673 63.864 62.100 0.151 0.000 1.139 67 T CB -0.300 68.800 68.868 0.386 0.000 0.867 67 T HN 0.300 nan 8.240 nan 0.000 0.454 68 N N 1.567 120.335 118.700 0.113 0.000 2.142 68 N HA -0.012 4.727 4.740 -0.003 0.000 0.186 68 N C 1.924 177.574 175.510 0.234 0.000 1.023 68 N CA 1.527 54.686 53.050 0.181 0.000 0.852 68 N CB -0.489 38.061 38.487 0.105 0.000 0.998 68 N HN 0.334 nan 8.380 nan 0.000 0.424 69 A N 0.078 122.974 122.820 0.126 0.000 1.902 69 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 69 A C 2.439 180.134 177.584 0.185 0.000 1.181 69 A CA 1.635 53.772 52.037 0.167 0.000 0.623 69 A CB -0.897 18.186 19.000 0.138 0.000 0.818 69 A HN 0.180 nan 8.150 nan 0.000 0.443 70 V N -0.159 119.776 119.914 0.034 0.000 2.343 70 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 70 V C 2.994 179.034 176.094 -0.089 0.000 1.051 70 V CA 1.837 64.031 62.300 -0.177 0.000 1.036 70 V CB -1.137 30.474 31.823 -0.354 0.000 0.654 70 V HN 0.602 nan 8.190 nan 0.000 0.451 71 A N -0.816 121.976 122.820 -0.047 0.000 2.070 71 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 71 A C 1.356 178.654 177.584 -0.476 0.000 1.159 71 A CA 1.527 53.439 52.037 -0.209 0.000 0.656 71 A CB -0.521 18.372 19.000 -0.179 0.000 0.800 71 A HN 0.770 nan 8.150 nan 0.000 0.453 72 H N -2.332 116.744 119.070 0.011 0.000 2.676 72 H HA 0.287 4.841 4.556 -0.003 0.000 0.238 72 H C 0.900 176.243 175.328 0.025 0.000 1.276 72 H CA 0.035 56.092 56.048 0.015 0.000 0.983 72 H CB 0.295 30.067 29.762 0.016 0.000 2.000 72 H HN 0.085 nan 8.280 nan 0.000 0.584 73 V N 0.122 120.079 119.914 0.070 0.000 2.688 73 V HA -0.234 3.884 4.120 -0.003 0.000 0.256 73 V C 1.214 177.349 176.094 0.067 0.000 1.084 73 V CA 2.136 64.486 62.300 0.083 0.000 1.103 73 V CB 0.046 31.878 31.823 0.015 0.000 0.688 73 V HN 0.521 nan 8.190 nan 0.000 0.480 74 D N -0.250 120.179 120.400 0.048 0.000 2.277 74 D HA 0.001 4.639 4.640 -0.003 0.000 0.208 74 D C 0.730 177.058 176.300 0.047 0.000 0.962 74 D CA 1.133 55.156 54.000 0.038 0.000 0.865 74 D CB 0.065 40.879 40.800 0.024 0.000 0.939 74 D HN 0.553 nan 8.370 nan 0.000 0.510 75 D N -0.421 120.022 120.400 0.072 0.000 2.846 75 D HA 0.136 4.774 4.640 -0.003 0.000 0.279 75 D C 1.093 177.427 176.300 0.056 0.000 1.222 75 D CA -0.119 53.914 54.000 0.056 0.000 0.769 75 D CB 0.123 40.956 40.800 0.055 0.000 1.299 75 D HN -0.165 nan 8.370 nan 0.000 0.537 76 M N 0.282 119.908 119.600 0.043 0.000 2.132 76 M HA 0.022 4.500 4.480 -0.003 0.000 0.263 76 M C -0.819 175.470 176.300 -0.019 0.000 1.065 76 M CA 1.261 56.574 55.300 0.022 0.000 1.122 76 M CB -1.191 31.414 32.600 0.008 0.000 1.365 76 M HN 0.131 nan 8.290 nan 0.000 0.411 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 1.060 178.342 177.300 -0.030 0.000 1.157 77 P CA 1.334 64.412 63.100 -0.037 0.000 0.880 77 P CB -0.217 31.465 31.700 -0.032 0.000 0.791 78 N N -0.895 117.791 118.700 -0.023 0.000 2.106 78 N HA -0.095 4.643 4.740 -0.003 0.000 0.188 78 N C 1.717 177.193 175.510 -0.057 0.000 1.029 78 N CA 1.482 54.514 53.050 -0.029 0.000 0.848 78 N CB -0.634 37.841 38.487 -0.020 0.000 1.007 78 N HN 0.026 nan 8.380 nan 0.000 0.423 79 A N 0.900 123.673 122.820 -0.080 0.000 1.972 79 A HA -0.036 4.282 4.320 -0.003 0.000 0.219 79 A C 1.851 179.378 177.584 -0.094 0.000 1.169 79 A CA 0.991 52.934 52.037 -0.157 0.000 0.635 79 A CB -0.329 18.556 19.000 -0.191 0.000 0.810 79 A HN 0.250 nan 8.150 nan 0.000 0.446 80 L N -1.051 120.139 121.223 -0.055 0.000 2.818 80 L HA 0.160 4.498 4.340 -0.003 0.000 0.243 80 L C 2.033 178.893 176.870 -0.017 0.000 1.185 80 L CA 0.119 54.938 54.840 -0.034 0.000 0.988 80 L CB 0.121 42.151 42.059 -0.048 0.000 1.292 80 L HN 0.318 nan 8.230 nan 0.000 0.519 81 S N 1.189 116.878 115.700 -0.019 0.000 2.368 81 S HA -0.290 4.178 4.470 -0.003 0.000 0.226 81 S C 2.243 176.854 174.600 0.018 0.000 1.044 81 S CA 2.045 60.242 58.200 -0.004 0.000 1.062 81 S CB 0.066 63.264 63.200 -0.004 0.000 0.931 81 S HN 0.569 nan 8.310 nan 0.000 0.440 82 A N 0.739 123.573 122.820 0.023 0.000 1.908 82 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 82 A C 2.107 179.729 177.584 0.064 0.000 1.181 82 A CA 1.603 53.665 52.037 0.041 0.000 0.627 82 A CB -0.784 18.238 19.000 0.035 0.000 0.818 82 A HN 0.505 nan 8.150 nan 0.000 0.445 83 L N 0.711 121.981 121.223 0.077 0.000 2.093 83 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 83 L C 2.876 179.874 176.870 0.214 0.000 1.085 83 L CA 2.467 57.402 54.840 0.159 0.000 0.755 83 L CB -0.585 41.558 42.059 0.140 0.000 0.904 83 L HN 0.557 nan 8.230 nan 0.000 0.435 84 S N -2.128 113.626 115.700 0.091 0.000 2.406 84 S HA -0.135 4.333 4.470 -0.003 0.000 0.228 84 S C 1.696 176.305 174.600 0.015 0.000 1.020 84 S CA 0.892 59.126 58.200 0.057 0.000 0.965 84 S CB -0.492 62.695 63.200 -0.022 0.000 0.798 84 S HN 0.411 nan 8.310 nan 0.000 0.488 85 D N 1.668 122.066 120.400 -0.004 0.000 2.084 85 D HA -0.026 4.612 4.640 -0.003 0.000 0.194 85 D C 1.931 178.178 176.300 -0.089 0.000 0.990 85 D CA 0.984 54.942 54.000 -0.071 0.000 0.826 85 D CB -0.541 40.316 40.800 0.095 0.000 0.971 85 D HN 0.337 nan 8.370 nan 0.000 0.453 86 L N 0.855 122.085 121.223 0.011 0.000 1.970 86 L HA -0.213 4.125 4.340 -0.003 0.000 0.212 86 L C 2.102 178.912 176.870 -0.099 0.000 1.071 86 L CA 2.021 56.841 54.840 -0.033 0.000 0.751 86 L CB -0.868 41.161 42.059 -0.051 0.000 0.889 86 L HN 0.071 nan 8.230 nan 0.000 0.432 87 H N -0.844 118.246 119.070 0.033 0.000 2.421 87 H HA 0.011 4.565 4.556 -0.002 0.000 0.298 87 H C 2.086 177.392 175.328 -0.038 0.000 1.087 87 H CA 1.416 57.526 56.048 0.103 0.000 1.330 87 H CB -0.270 29.671 29.762 0.298 0.000 1.388 87 H HN 0.535 nan 8.280 nan 0.000 0.526 88 A N 0.212 122.989 122.820 -0.072 0.000 1.874 88 A HA -0.119 4.199 4.320 -0.003 0.000 0.214 88 A C 1.553 178.883 177.584 -0.424 0.000 1.189 88 A CA 1.350 53.115 52.037 -0.452 0.000 0.615 88 A CB -0.146 18.607 19.000 -0.412 0.000 0.830 88 A HN 0.430 nan 8.150 nan 0.000 0.443 89 H N -0.740 118.270 119.070 -0.101 0.000 2.520 89 H HA 0.174 4.728 4.556 -0.003 0.000 0.279 89 H C 1.435 176.711 175.328 -0.086 0.000 0.990 89 H CA 1.094 57.088 56.048 -0.089 0.000 1.288 89 H CB 0.156 29.891 29.762 -0.046 0.000 1.446 89 H HN 0.356 nan 8.280 nan 0.000 0.538 90 K N 0.586 120.992 120.400 0.010 0.000 2.274 90 K HA 0.192 4.510 4.320 -0.003 0.000 0.219 90 K C 2.367 178.928 176.600 -0.065 0.000 1.058 90 K CA -0.013 56.259 56.287 -0.025 0.000 0.920 90 K CB -0.435 32.045 32.500 -0.033 0.000 1.124 90 K HN 0.089 nan 8.250 nan 0.000 0.464 91 L N 1.021 122.178 121.223 -0.110 0.000 2.083 91 L HA -0.023 4.315 4.340 -0.003 0.000 0.209 91 L C 0.458 177.302 176.870 -0.042 0.000 1.083 91 L CA 0.666 55.441 54.840 -0.109 0.000 0.752 91 L CB -0.541 41.390 42.059 -0.214 0.000 0.899 91 L HN 0.290 nan 8.230 nan 0.000 0.433 92 R N -0.142 120.303 120.500 -0.092 0.000 3.251 92 R HA -0.144 4.194 4.340 -0.003 0.000 0.249 92 R C -0.721 175.613 176.300 0.058 0.000 0.949 92 R CA -0.179 55.842 56.100 -0.132 0.000 0.645 92 R CB -1.856 28.385 30.300 -0.099 0.000 1.065 92 R HN 0.092 nan 8.270 nan 0.000 0.452 93 V N 1.361 121.320 119.914 0.076 0.000 2.508 93 V HA 0.288 4.406 4.120 -0.003 0.000 0.281 93 V C 1.290 177.517 176.094 0.221 0.000 1.041 93 V CA 0.163 62.344 62.300 -0.199 0.000 1.016 93 V CB 1.336 32.922 31.823 -0.395 0.000 0.984 93 V HN 0.508 nan 8.190 nan 0.000 0.478 94 A N 7.294 130.247 122.820 0.221 0.000 2.540 94 A HA 0.285 4.603 4.320 -0.003 0.000 0.239 94 A C -0.950 176.798 177.584 0.272 0.000 1.061 94 A CA -0.712 51.504 52.037 0.297 0.000 0.758 94 A CB -0.211 18.946 19.000 0.261 0.000 0.991 94 A HN 0.756 nan 8.150 nan 0.000 0.502 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 1.533 178.941 177.300 0.180 0.000 1.151 95 P CA 1.313 64.505 63.100 0.154 0.000 0.849 95 P CB 0.076 31.750 31.700 -0.044 0.000 0.787 96 V N 0.087 120.062 119.914 0.102 0.000 2.490 96 V HA -0.238 3.880 4.120 -0.003 0.000 0.250 96 V C 1.801 177.900 176.094 0.008 0.000 1.061 96 V CA 1.912 64.237 62.300 0.043 0.000 1.064 96 V CB -1.057 30.780 31.823 0.024 0.000 0.670 96 V HN 0.160 nan 8.190 nan 0.000 0.461 97 N N -0.344 118.354 118.700 -0.003 0.000 2.364 97 N HA -0.135 4.603 4.740 -0.003 0.000 0.183 97 N C 1.624 177.002 175.510 -0.220 0.000 1.022 97 N CA 1.573 54.544 53.050 -0.131 0.000 0.883 97 N CB -0.312 38.052 38.487 -0.204 0.000 0.965 97 N HN 0.552 nan 8.380 nan 0.000 0.438 98 F N 1.814 121.691 119.950 -0.122 0.000 2.234 98 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 98 F C 2.287 178.013 175.800 -0.122 0.000 1.087 98 F CA 0.882 58.800 58.000 -0.135 0.000 1.340 98 F CB -0.010 38.883 39.000 -0.178 0.000 1.031 98 F HN -0.067 nan 8.300 nan 0.000 0.500 99 K N 0.249 120.670 120.400 0.036 0.000 2.148 99 K HA -0.091 4.227 4.320 -0.003 0.000 0.204 99 K C 1.946 178.493 176.600 -0.088 0.000 1.050 99 K CA 1.088 57.359 56.287 -0.027 0.000 0.942 99 K CB -0.302 32.161 32.500 -0.061 0.000 0.724 99 K HN 0.302 nan 8.250 nan 0.000 0.446 100 L N 0.877 121.981 121.223 -0.198 0.000 2.027 100 L HA -0.141 4.197 4.340 -0.003 0.000 0.206 100 L C 2.457 179.271 176.870 -0.094 0.000 1.074 100 L CA 0.909 55.537 54.840 -0.354 0.000 0.745 100 L CB -0.480 41.255 42.059 -0.540 0.000 0.898 100 L HN 0.200 nan 8.230 nan 0.000 0.433 101 L N -0.515 120.656 121.223 -0.088 0.000 2.046 101 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 101 L C 2.694 179.564 176.870 -0.000 0.000 1.077 101 L CA 1.386 56.192 54.840 -0.056 0.000 0.747 101 L CB -0.116 41.874 42.059 -0.115 0.000 0.896 101 L HN 0.283 nan 8.230 nan 0.000 0.432 102 S N -1.279 114.433 115.700 0.019 0.000 2.382 102 S HA -0.264 4.204 4.470 -0.003 0.000 0.228 102 S C 1.772 176.435 174.600 0.105 0.000 1.027 102 S CA 1.480 59.712 58.200 0.053 0.000 0.991 102 S CB -0.406 62.822 63.200 0.046 0.000 0.823 102 S HN 0.616 nan 8.310 nan 0.000 0.469 103 H N 0.527 119.614 119.070 0.028 0.000 2.357 103 H HA -0.019 4.535 4.556 -0.003 0.000 0.301 103 H C 2.052 177.431 175.328 0.086 0.000 1.082 103 H CA 1.615 57.705 56.048 0.071 0.000 1.342 103 H CB -0.728 29.076 29.762 0.070 0.000 1.389 103 H HN 0.363 nan 8.280 nan 0.000 0.511 104 C N 0.020 119.293 119.300 -0.044 0.000 2.432 104 C HA 0.005 4.463 4.460 -0.003 0.000 0.280 104 C C 2.921 177.856 174.990 -0.091 0.000 1.353 104 C CA 0.591 59.545 59.018 -0.108 0.000 1.766 104 C CB -1.073 26.669 27.740 0.003 0.000 1.924 104 C HN 0.543 nan 8.230 nan 0.000 0.509 105 L N -0.057 121.156 121.223 -0.017 0.000 2.056 105 L HA -0.118 4.221 4.340 -0.003 0.000 0.207 105 L C 2.613 179.502 176.870 0.031 0.000 1.078 105 L CA 1.229 56.096 54.840 0.046 0.000 0.749 105 L CB -0.506 41.621 42.059 0.113 0.000 0.901 105 L HN 0.353 nan 8.230 nan 0.000 0.433 106 L N -0.845 120.390 121.223 0.021 0.000 2.046 106 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 106 L C 2.516 179.264 176.870 -0.204 0.000 1.077 106 L CA 1.114 55.970 54.840 0.027 0.000 0.747 106 L CB -0.333 41.792 42.059 0.110 0.000 0.896 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 V N -0.698 119.051 119.914 -0.275 0.000 2.343 107 V HA -0.287 3.832 4.120 -0.003 0.000 0.247 107 V C 2.524 178.431 176.094 -0.311 0.000 1.051 107 V CA 2.263 64.360 62.300 -0.338 0.000 1.036 107 V CB -0.734 30.878 31.823 -0.351 0.000 0.654 107 V HN 0.484 nan 8.190 nan 0.000 0.451 108 T N 0.590 115.014 114.554 -0.216 0.000 2.708 108 T HA -0.149 4.199 4.350 -0.003 0.000 0.266 108 T C 1.884 176.436 174.700 -0.247 0.000 1.037 108 T CA 1.674 63.666 62.100 -0.179 0.000 1.146 108 T CB -0.328 68.480 68.868 -0.099 0.000 0.865 108 T HN 0.311 nan 8.240 nan 0.000 0.435 109 L N 0.722 121.815 121.223 -0.218 0.000 2.083 109 L HA -0.083 4.256 4.340 -0.003 0.000 0.209 109 L C 3.044 179.655 176.870 -0.431 0.000 1.083 109 L CA 1.140 55.858 54.840 -0.205 0.000 0.752 109 L CB -0.713 41.372 42.059 0.043 0.000 0.899 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 A N 0.234 122.548 122.820 -0.843 0.000 1.877 110 A HA -0.169 4.150 4.320 -0.003 0.000 0.216 110 A C 2.495 179.734 177.584 -0.575 0.000 1.186 110 A CA 1.766 53.081 52.037 -1.204 0.000 0.620 110 A CB -0.717 17.469 19.000 -1.357 0.000 0.822 110 A HN 0.391 nan 8.150 nan 0.000 0.443 111 A N -2.127 120.411 122.820 -0.471 0.000 2.121 111 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 111 A C 1.871 179.141 177.584 -0.523 0.000 1.154 111 A CA 1.389 53.166 52.037 -0.434 0.000 0.679 111 A CB -0.602 18.140 19.000 -0.431 0.000 0.795 111 A HN 0.682 nan 8.150 nan 0.000 0.458 112 H N -1.773 117.071 119.070 -0.377 0.000 2.740 112 H HA 0.329 4.884 4.556 -0.003 0.000 0.265 112 H C -0.208 175.006 175.328 -0.191 0.000 0.978 112 H CA 0.222 56.060 56.048 -0.350 0.000 1.198 112 H CB 0.494 29.829 29.762 -0.712 0.000 1.467 112 H HN 0.298 nan 8.280 nan 0.000 0.511 113 L N 3.282 124.463 121.223 -0.070 0.000 2.679 113 L HA 0.197 4.535 4.340 -0.003 0.000 0.238 113 L C -1.556 175.329 176.870 0.025 0.000 1.330 113 L CA -1.350 53.500 54.840 0.017 0.000 0.935 113 L CB 1.421 43.527 42.059 0.078 0.000 1.243 113 L HN -0.050 nan 8.230 nan 0.000 0.484 114 P HA -0.245 nan 4.420 nan 0.000 0.215 114 P C 1.471 178.807 177.300 0.061 0.000 1.157 114 P CA 1.687 64.795 63.100 0.013 0.000 0.874 114 P CB 0.500 32.192 31.700 -0.013 0.000 0.790 115 A N 0.351 123.204 122.820 0.054 0.000 1.877 115 A HA -0.196 4.123 4.320 -0.003 0.000 0.216 115 A C 2.102 179.734 177.584 0.080 0.000 1.186 115 A CA 1.981 54.053 52.037 0.058 0.000 0.620 115 A CB -1.198 17.829 19.000 0.044 0.000 0.822 115 A HN 0.158 nan 8.150 nan 0.000 0.443 116 E N -1.319 118.942 120.200 0.102 0.000 2.299 116 E HA 0.059 4.408 4.350 -0.003 0.000 0.193 116 E C 0.385 177.084 176.600 0.164 0.000 0.998 116 E CA 0.102 56.572 56.400 0.117 0.000 0.851 116 E CB -0.222 29.548 29.700 0.117 0.000 0.795 116 E HN 0.529 nan 8.360 nan 0.000 0.492 117 F N 2.775 122.740 119.950 0.024 0.000 2.666 117 F HA 0.077 4.602 4.527 -0.003 0.000 0.362 117 F C 0.406 176.239 175.800 0.055 0.000 1.190 117 F CA -0.388 57.630 58.000 0.029 0.000 1.328 117 F CB -0.708 38.286 39.000 -0.010 0.000 1.682 117 F HN -0.176 nan 8.300 nan 0.000 0.623 118 T N 0.126 114.666 114.554 -0.023 0.000 2.788 118 T HA 0.225 4.573 4.350 -0.003 0.000 0.287 118 T C -1.520 173.113 174.700 -0.111 0.000 1.007 118 T CA -1.535 60.548 62.100 -0.027 0.000 1.005 118 T CB 1.075 69.934 68.868 -0.015 0.000 1.012 118 T HN 0.059 nan 8.240 nan 0.000 0.530 119 P HA -0.049 nan 4.420 nan 0.000 0.215 119 P C 1.690 178.923 177.300 -0.113 0.000 1.153 119 P CA 1.573 64.624 63.100 -0.081 0.000 0.853 119 P CB -0.342 31.326 31.700 -0.053 0.000 0.788 120 A N -0.795 121.977 122.820 -0.080 0.000 1.902 120 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 120 A C 2.331 179.872 177.584 -0.071 0.000 1.181 120 A CA 1.739 53.736 52.037 -0.067 0.000 0.623 120 A CB -1.624 17.352 19.000 -0.041 0.000 0.818 120 A HN 0.048 nan 8.150 nan 0.000 0.443 121 V N -0.626 119.232 119.914 -0.094 0.000 2.548 121 V HA -0.235 3.883 4.120 -0.003 0.000 0.249 121 V C 2.340 178.341 176.094 -0.154 0.000 1.055 121 V CA 2.082 64.327 62.300 -0.092 0.000 1.065 121 V CB -0.970 30.811 31.823 -0.070 0.000 0.681 121 V HN 0.866 nan 8.190 nan 0.000 0.462 122 H N 0.399 119.169 119.070 -0.500 0.000 2.321 122 H HA -0.181 4.373 4.556 -0.003 0.000 0.300 122 H C 2.266 177.464 175.328 -0.215 0.000 1.087 122 H CA 1.559 57.211 56.048 -0.661 0.000 1.319 122 H CB 0.074 29.369 29.762 -0.780 0.000 1.379 122 H HN 0.404 nan 8.280 nan 0.000 0.501 123 A N 0.160 122.961 122.820 -0.032 0.000 1.908 123 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 123 A C 2.582 180.188 177.584 0.038 0.000 1.181 123 A CA 1.865 53.884 52.037 -0.029 0.000 0.627 123 A CB -0.819 18.135 19.000 -0.077 0.000 0.818 123 A HN 0.519 nan 8.150 nan 0.000 0.445 124 S N -0.189 115.528 115.700 0.028 0.000 2.368 124 S HA -0.074 4.395 4.470 -0.003 0.000 0.225 124 S C 1.812 176.487 174.600 0.125 0.000 1.030 124 S CA 1.415 59.648 58.200 0.055 0.000 0.999 124 S CB -0.426 62.787 63.200 0.022 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 1.020 122.328 121.223 0.141 0.000 2.093 125 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 125 L C 2.368 179.391 176.870 0.256 0.000 1.085 125 L CA 1.268 56.253 54.840 0.241 0.000 0.755 125 L CB -0.494 41.719 42.059 0.256 0.000 0.904 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 D N 0.218 120.746 120.400 0.213 0.000 2.097 126 D HA -0.183 4.456 4.640 -0.003 0.000 0.195 126 D C 2.170 178.539 176.300 0.116 0.000 0.989 126 D CA 1.327 55.436 54.000 0.181 0.000 0.827 126 D CB 0.176 41.092 40.800 0.193 0.000 0.966 126 D HN 0.088 nan 8.370 nan 0.000 0.456 127 K N -0.793 119.671 120.400 0.107 0.000 2.057 127 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 127 K C 2.074 178.726 176.600 0.086 0.000 1.049 127 K CA 0.938 57.268 56.287 0.072 0.000 0.931 127 K CB -0.351 32.189 32.500 0.066 0.000 0.714 127 K HN 0.187 nan 8.250 nan 0.000 0.440 128 F N 2.000 121.947 119.950 -0.005 0.000 2.075 128 F HA -0.178 4.348 4.527 -0.003 0.000 0.297 128 F C 1.737 177.510 175.800 -0.045 0.000 1.113 128 F CA 1.392 59.374 58.000 -0.030 0.000 1.218 128 F CB -0.374 38.607 39.000 -0.030 0.000 0.984 128 F HN -0.116 nan 8.300 nan 0.000 0.472 129 L N 0.014 121.115 121.223 -0.204 0.000 2.046 129 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 129 L C 2.814 179.541 176.870 -0.239 0.000 1.077 129 L CA 1.176 55.831 54.840 -0.307 0.000 0.747 129 L CB -1.276 40.747 42.059 -0.061 0.000 0.896 129 L HN 0.267 nan 8.230 nan 0.000 0.432 130 A N -0.919 121.825 122.820 -0.128 0.000 1.933 130 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 130 A C 2.553 180.030 177.584 -0.177 0.000 1.175 130 A CA 2.098 54.063 52.037 -0.118 0.000 0.628 130 A CB -0.632 18.331 19.000 -0.062 0.000 0.814 130 A HN 0.377 nan 8.150 nan 0.000 0.444 131 S N -0.785 114.801 115.700 -0.191 0.000 2.368 131 S HA -0.102 4.366 4.470 -0.003 0.000 0.224 131 S C 1.904 176.337 174.600 -0.278 0.000 1.029 131 S CA 1.480 59.566 58.200 -0.190 0.000 0.988 131 S CB -0.437 62.695 63.200 -0.114 0.000 0.838 131 S HN 0.284 nan 8.310 nan 0.000 0.462 132 V N 1.519 121.177 119.914 -0.427 0.000 2.343 132 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 132 V C 2.652 178.533 176.094 -0.356 0.000 1.051 132 V CA 2.150 64.193 62.300 -0.429 0.000 1.036 132 V CB -0.971 30.493 31.823 -0.598 0.000 0.654 132 V HN 0.486 nan 8.190 nan 0.000 0.451 133 S N -0.459 115.038 115.700 -0.337 0.000 2.382 133 S HA -0.207 4.261 4.470 -0.003 0.000 0.228 133 S C 2.069 176.322 174.600 -0.579 0.000 1.027 133 S CA 1.933 59.868 58.200 -0.442 0.000 0.991 133 S CB -0.396 62.656 63.200 -0.246 0.000 0.823 133 S HN 0.683 nan 8.310 nan 0.000 0.469 134 T N 1.996 116.319 114.554 -0.386 0.000 2.746 134 T HA -0.045 4.303 4.350 -0.003 0.000 0.267 134 T C 1.943 176.440 174.700 -0.338 0.000 1.039 134 T CA 1.175 63.070 62.100 -0.342 0.000 1.142 134 T CB -0.370 68.363 68.868 -0.225 0.000 0.866 134 T HN 0.193 nan 8.240 nan 0.000 0.444 135 V N 1.576 121.316 119.914 -0.289 0.000 2.343 135 V HA -0.091 4.028 4.120 -0.003 0.000 0.247 135 V C 2.402 178.336 176.094 -0.267 0.000 1.051 135 V CA 1.410 63.572 62.300 -0.230 0.000 1.036 135 V CB -0.633 31.082 31.823 -0.180 0.000 0.654 135 V HN 0.456 nan 8.190 nan 0.000 0.451 136 L N 0.569 121.561 121.223 -0.384 0.000 2.376 136 L HA -0.078 4.260 4.340 -0.003 0.000 0.219 136 L C 2.201 178.776 176.870 -0.491 0.000 1.133 136 L CA 1.728 56.326 54.840 -0.402 0.000 0.816 136 L CB -0.635 41.114 42.059 -0.516 0.000 0.933 136 L HN 0.587 nan 8.230 nan 0.000 0.449 137 T N -5.584 108.533 114.554 -0.729 0.000 3.092 137 T HA 0.043 4.391 4.350 -0.003 0.000 0.258 137 T C 1.736 176.146 174.700 -0.484 0.000 1.031 137 T CA 0.364 61.858 62.100 -1.010 0.000 0.925 137 T CB 0.170 68.264 68.868 -1.290 0.000 1.036 137 T HN 0.276 nan 8.240 nan 0.000 0.544 138 S N 2.298 117.835 115.700 -0.273 0.000 2.419 138 S HA -0.038 4.431 4.470 -0.003 0.000 0.233 138 S C 1.600 176.180 174.600 -0.033 0.000 1.016 138 S CA 0.438 58.553 58.200 -0.141 0.000 0.974 138 S CB -0.479 62.650 63.200 -0.119 0.000 0.786 138 S HN 0.599 nan 8.310 nan 0.000 0.492 139 K N -0.227 120.188 120.400 0.026 0.000 2.387 139 K HA 0.281 4.600 4.320 -0.003 0.000 0.198 139 K C 0.788 177.473 176.600 0.141 0.000 1.022 139 K CA -0.184 56.139 56.287 0.060 0.000 1.128 139 K CB -0.139 32.353 32.500 -0.014 0.000 0.853 139 K HN 0.441 nan 8.250 nan 0.000 0.523 140 Y N 2.030 122.284 120.300 -0.077 0.000 2.151 140 Y HA -0.284 4.264 4.550 -0.002 0.000 0.284 140 Y C 1.254 177.160 175.900 0.010 0.000 1.166 140 Y CA 0.788 58.865 58.100 -0.038 0.000 1.163 140 Y CB 0.208 38.645 38.460 -0.038 0.000 0.974 140 Y HN 0.174 nan 8.280 nan 0.000 0.511 141 R N 0.000 120.598 120.500 0.163 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535