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 3qjd_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 175.972 176.094 -0.204 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.049 0.000 1.235 1 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 2 H N 0.569 119.621 119.070 -0.030 0.000 2.600 2 H HA 0.755 5.318 4.556 0.011 0.000 0.357 2 H C -0.328 174.975 175.328 -0.041 0.000 1.106 2 H CA -0.529 55.496 56.048 -0.037 0.000 1.193 2 H CB 1.814 31.557 29.762 -0.032 0.000 1.594 2 H HN 0.152 nan 8.280 nan 0.000 0.526 3 L N 2.212 123.459 121.223 0.040 0.000 2.418 3 L HA 0.295 4.641 4.340 0.011 0.000 0.265 3 L C 0.986 177.866 176.870 0.017 0.000 1.143 3 L CA -0.736 54.103 54.840 -0.002 0.000 0.809 3 L CB 0.791 42.817 42.059 -0.056 0.000 1.124 3 L HN 0.723 nan 8.230 nan 0.000 0.456 4 T N -1.430 113.123 114.554 -0.002 0.000 2.754 4 T HA 0.193 4.549 4.350 0.011 0.000 0.286 4 T C -1.876 172.815 174.700 -0.015 0.000 0.997 4 T CA -1.450 60.647 62.100 -0.006 0.000 0.982 4 T CB 1.016 69.878 68.868 -0.010 0.000 1.027 4 T HN 0.358 nan 8.240 nan 0.000 0.529 5 P HA -0.110 nan 4.420 nan 0.000 0.216 5 P C 1.678 178.965 177.300 -0.022 0.000 1.153 5 P CA 1.020 64.109 63.100 -0.018 0.000 0.848 5 P CB -0.010 31.681 31.700 -0.015 0.000 0.787 6 E N 0.515 120.704 120.200 -0.019 0.000 2.150 6 E HA -0.197 4.160 4.350 0.011 0.000 0.193 6 E C 1.733 178.316 176.600 -0.028 0.000 0.985 6 E CA 1.232 57.620 56.400 -0.020 0.000 0.814 6 E CB -1.018 28.673 29.700 -0.016 0.000 0.752 6 E HN 0.408 nan 8.360 nan 0.000 0.466 7 E N 1.276 121.455 120.200 -0.036 0.000 2.047 7 E HA -0.094 4.262 4.350 0.011 0.000 0.191 7 E C 2.142 178.692 176.600 -0.083 0.000 0.987 7 E CA 0.882 57.249 56.400 -0.055 0.000 0.799 7 E CB -0.016 29.652 29.700 -0.054 0.000 0.752 7 E HN 0.228 nan 8.360 nan 0.000 0.449 8 K N 0.508 120.863 120.400 -0.075 0.000 2.032 8 K HA -0.106 4.220 4.320 0.011 0.000 0.209 8 K C 2.421 178.979 176.600 -0.069 0.000 1.048 8 K CA 1.316 57.549 56.287 -0.090 0.000 0.927 8 K CB -0.111 32.347 32.500 -0.071 0.000 0.712 8 K HN -0.065 nan 8.250 nan 0.000 0.441 9 S N 0.796 116.472 115.700 -0.041 0.000 2.370 9 S HA -0.194 4.282 4.470 0.011 0.000 0.226 9 S C 2.097 176.694 174.600 -0.005 0.000 1.033 9 S CA 1.382 59.570 58.200 -0.019 0.000 1.011 9 S CB -0.267 62.925 63.200 -0.012 0.000 0.852 9 S HN 0.459 nan 8.310 nan 0.000 0.457 10 A N 0.900 123.714 122.820 -0.011 0.000 1.902 10 A HA -0.043 4.284 4.320 0.011 0.000 0.217 10 A C 2.342 179.961 177.584 0.058 0.000 1.181 10 A CA 1.467 53.516 52.037 0.020 0.000 0.623 10 A CB -0.844 18.159 19.000 0.005 0.000 0.818 10 A HN 0.345 nan 8.150 nan 0.000 0.443 11 V N 0.536 120.413 119.914 -0.062 0.000 2.261 11 V HA -0.244 3.882 4.120 0.011 0.000 0.246 11 V C 3.062 179.201 176.094 0.075 0.000 1.047 11 V CA 2.552 64.743 62.300 -0.183 0.000 1.015 11 V CB -1.327 30.230 31.823 -0.443 0.000 0.642 11 V HN 0.841 nan 8.190 nan 0.000 0.446 12 T N -1.277 113.296 114.554 0.031 0.000 2.867 12 T HA -0.073 4.284 4.350 0.011 0.000 0.268 12 T C 1.895 176.689 174.700 0.156 0.000 1.057 12 T CA 1.363 63.523 62.100 0.100 0.000 1.136 12 T CB -0.398 68.487 68.868 0.028 0.000 0.874 12 T HN 0.442 nan 8.240 nan 0.000 0.466 13 A N 1.616 124.502 122.820 0.110 0.000 1.877 13 A HA 0.139 4.466 4.320 0.011 0.000 0.216 13 A C 2.321 179.964 177.584 0.099 0.000 1.186 13 A CA 1.517 53.608 52.037 0.089 0.000 0.620 13 A CB -1.009 18.023 19.000 0.053 0.000 0.822 13 A HN 0.454 nan 8.150 nan 0.000 0.443 14 L N -1.285 120.021 121.223 0.138 0.000 2.046 14 L HA -0.128 4.219 4.340 0.011 0.000 0.208 14 L C 2.273 179.211 176.870 0.113 0.000 1.077 14 L CA 1.718 56.580 54.840 0.037 0.000 0.747 14 L CB -0.491 41.642 42.059 0.124 0.000 0.896 14 L HN 0.689 nan 8.230 nan 0.000 0.432 15 W N 0.101 121.477 121.300 0.127 0.000 2.425 15 W HA -0.088 4.577 4.660 0.009 0.000 0.277 15 W C 1.908 178.490 176.519 0.106 0.000 1.231 15 W CA 1.006 58.447 57.345 0.159 0.000 1.248 15 W CB -0.241 29.342 29.460 0.205 0.000 1.117 15 W HN 0.389 nan 8.180 nan 0.000 0.568 16 G N 0.746 109.653 108.800 0.179 0.000 2.479 16 G HA2 -0.279 3.687 3.960 0.011 0.000 0.220 16 G HA3 -0.279 3.687 3.960 0.011 0.000 0.220 16 G C 1.414 176.328 174.900 0.024 0.000 1.115 16 G CA 0.656 45.808 45.100 0.087 0.000 0.757 16 G HN 0.276 nan 8.290 nan 0.000 0.560 17 K N -0.331 120.079 120.400 0.017 0.000 2.374 17 K HA 0.249 4.575 4.320 0.011 0.000 0.196 17 K C -0.109 176.563 176.600 0.120 0.000 1.023 17 K CA -0.261 56.083 56.287 0.094 0.000 1.103 17 K CB 1.268 33.877 32.500 0.181 0.000 0.848 17 K HN 0.103 nan 8.250 nan 0.000 0.528 18 V N 3.053 122.895 119.914 -0.120 0.000 2.432 18 V HA 0.038 4.164 4.120 0.011 0.000 0.271 18 V C 0.072 175.965 176.094 -0.335 0.000 1.046 18 V CA -0.886 61.232 62.300 -0.302 0.000 0.945 18 V CB 0.913 32.181 31.823 -0.925 0.000 0.992 18 V HN 0.256 nan 8.190 nan 0.000 0.471 19 N N 4.945 123.495 118.700 -0.250 0.000 2.415 19 N HA 0.077 4.823 4.740 0.011 0.000 0.250 19 N C 0.839 176.216 175.510 -0.222 0.000 1.127 19 N CA 0.076 53.005 53.050 -0.201 0.000 0.945 19 N CB 1.621 40.010 38.487 -0.164 0.000 1.196 19 N HN 0.412 nan 8.380 nan 0.000 0.499 20 V N 3.229 123.034 119.914 -0.182 0.000 2.407 20 V HA -0.206 3.920 4.120 0.011 0.000 0.248 20 V C 1.497 177.562 176.094 -0.048 0.000 1.055 20 V CA 1.482 63.720 62.300 -0.104 0.000 1.049 20 V CB -0.350 31.507 31.823 0.057 0.000 0.662 20 V HN 0.545 nan 8.190 nan 0.000 0.455 21 D N 0.174 120.548 120.400 -0.044 0.000 2.092 21 D HA -0.171 4.475 4.640 0.011 0.000 0.193 21 D C 2.258 178.518 176.300 -0.066 0.000 0.994 21 D CA 1.568 55.547 54.000 -0.036 0.000 0.828 21 D CB -0.200 40.582 40.800 -0.030 0.000 0.963 21 D HN 0.552 nan 8.370 nan 0.000 0.450 22 E N 0.061 120.198 120.200 -0.106 0.000 2.047 22 E HA -0.092 4.264 4.350 0.011 0.000 0.191 22 E C 2.304 178.809 176.600 -0.159 0.000 0.987 22 E CA 0.605 56.925 56.400 -0.133 0.000 0.799 22 E CB 0.036 29.632 29.700 -0.173 0.000 0.752 22 E HN 0.057 nan 8.360 nan 0.000 0.449 23 V N 0.991 120.784 119.914 -0.202 0.000 2.490 23 V HA -0.186 3.940 4.120 0.011 0.000 0.250 23 V C 2.292 178.314 176.094 -0.120 0.000 1.061 23 V CA 1.920 64.097 62.300 -0.205 0.000 1.064 23 V CB -0.866 30.804 31.823 -0.255 0.000 0.670 23 V HN 0.407 nan 8.190 nan 0.000 0.461 24 G N 0.101 108.853 108.800 -0.079 0.000 2.402 24 G HA2 -0.128 3.838 3.960 0.011 0.000 0.216 24 G HA3 -0.128 3.838 3.960 0.011 0.000 0.216 24 G C 1.635 176.507 174.900 -0.046 0.000 1.162 24 G CA 0.858 45.933 45.100 -0.041 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.574 109.344 108.800 -0.049 0.000 2.418 25 G HA2 -0.160 3.806 3.960 0.011 0.000 0.217 25 G HA3 -0.160 3.806 3.960 0.011 0.000 0.217 25 G C 1.601 176.470 174.900 -0.053 0.000 1.158 25 G CA 1.346 46.422 45.100 -0.041 0.000 0.771 25 G HN 0.507 nan 8.290 nan 0.000 0.545 26 E N 0.867 121.024 120.200 -0.072 0.000 2.047 26 E HA 0.054 4.411 4.350 0.011 0.000 0.191 26 E C 2.673 179.234 176.600 -0.065 0.000 0.987 26 E CA 1.481 57.838 56.400 -0.072 0.000 0.799 26 E CB -0.491 29.152 29.700 -0.094 0.000 0.752 26 E HN 0.276 nan 8.360 nan 0.000 0.449 27 A N 0.358 123.137 122.820 -0.069 0.000 1.898 27 A HA -0.099 4.227 4.320 0.011 0.000 0.216 27 A C 2.182 179.740 177.584 -0.043 0.000 1.181 27 A CA 1.420 53.422 52.037 -0.058 0.000 0.620 27 A CB -0.785 18.172 19.000 -0.071 0.000 0.819 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.149 121.346 121.223 -0.043 0.000 2.056 28 L HA 0.006 4.353 4.340 0.011 0.000 0.207 28 L C 2.428 179.256 176.870 -0.070 0.000 1.078 28 L CA 2.227 57.039 54.840 -0.046 0.000 0.749 28 L CB -1.124 40.908 42.059 -0.046 0.000 0.901 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 G N -0.748 108.013 108.800 -0.064 0.000 2.446 29 G HA2 -0.286 3.680 3.960 0.011 0.000 0.217 29 G HA3 -0.286 3.680 3.960 0.011 0.000 0.217 29 G C 1.761 176.619 174.900 -0.070 0.000 1.168 29 G CA 0.829 45.890 45.100 -0.065 0.000 0.771 29 G HN 0.384 nan 8.290 nan 0.000 0.551 30 R N -0.516 119.942 120.500 -0.069 0.000 2.120 30 R HA 0.005 4.352 4.340 0.011 0.000 0.234 30 R C 2.516 178.760 176.300 -0.092 0.000 1.123 30 R CA 1.031 57.079 56.100 -0.087 0.000 0.975 30 R CB -0.493 29.758 30.300 -0.082 0.000 0.866 30 R HN 0.394 nan 8.270 nan 0.000 0.446 31 L N 1.198 122.398 121.223 -0.038 0.000 2.012 31 L HA -0.171 4.175 4.340 0.011 0.000 0.210 31 L C 1.938 178.785 176.870 -0.038 0.000 1.073 31 L CA 1.729 56.585 54.840 0.026 0.000 0.748 31 L CB -0.281 41.813 42.059 0.059 0.000 0.891 31 L HN 0.123 nan 8.230 nan 0.000 0.431 32 L N -1.753 119.433 121.223 -0.060 0.000 2.275 32 L HA -0.132 4.214 4.340 0.011 0.000 0.215 32 L C 2.247 179.055 176.870 -0.104 0.000 1.119 32 L CA 0.472 55.271 54.840 -0.068 0.000 0.790 32 L CB -0.492 41.530 42.059 -0.062 0.000 0.919 32 L HN 0.164 nan 8.230 nan 0.000 0.443 33 V N -1.154 118.685 119.914 -0.125 0.000 2.379 33 V HA -0.129 3.997 4.120 0.011 0.000 0.243 33 V C 2.271 178.231 176.094 -0.223 0.000 1.035 33 V CA 0.992 63.209 62.300 -0.138 0.000 1.035 33 V CB 0.307 32.059 31.823 -0.118 0.000 0.673 33 V HN 0.143 nan 8.190 nan 0.000 0.457 34 V N -1.321 118.388 119.914 -0.342 0.000 2.488 34 V HA -0.092 4.035 4.120 0.011 0.000 0.246 34 V C 0.713 176.288 176.094 -0.865 0.000 1.046 34 V CA 1.273 63.210 62.300 -0.606 0.000 1.053 34 V CB -0.534 30.821 31.823 -0.781 0.000 0.679 34 V HN 0.620 nan 8.190 nan 0.000 0.458 35 Y N 0.251 120.285 120.300 -0.444 0.000 2.748 35 Y HA 0.398 4.954 4.550 0.010 0.000 0.359 35 Y C -1.804 173.517 175.900 -0.965 0.000 1.030 35 Y CA -2.882 54.583 58.100 -1.058 0.000 1.169 35 Y CB 0.434 38.206 38.460 -1.147 0.000 1.127 35 Y HN 0.140 nan 8.280 nan 0.000 0.644 36 P HA -0.152 nan 4.420 nan 0.000 0.226 36 P C 1.077 178.373 177.300 -0.007 0.000 1.153 36 P CA 1.183 64.209 63.100 -0.123 0.000 0.777 36 P CB -0.061 31.640 31.700 0.003 0.000 0.794 37 W N 1.106 122.455 121.300 0.081 0.000 2.421 37 W HA -0.108 4.558 4.660 0.010 0.000 0.270 37 W C 1.619 178.153 176.519 0.026 0.000 1.233 37 W CA 1.516 58.880 57.345 0.032 0.000 1.226 37 W CB -2.503 26.970 29.460 0.021 0.000 1.121 37 W HN -0.059 nan 8.180 nan 0.000 0.579 38 T N -1.342 113.140 114.554 -0.121 0.000 3.051 38 T HA -0.189 4.167 4.350 0.011 0.000 0.269 38 T C 1.471 176.301 174.700 0.216 0.000 1.127 38 T CA 1.469 63.633 62.100 0.106 0.000 1.107 38 T CB -0.590 68.330 68.868 0.088 0.000 0.898 38 T HN 0.488 nan 8.240 nan 0.000 0.517 39 Q N 1.074 120.947 119.800 0.123 0.000 2.439 39 Q HA -0.080 4.266 4.340 0.011 0.000 0.211 39 Q C 2.470 178.474 176.000 0.007 0.000 0.978 39 Q CA 0.968 56.869 55.803 0.163 0.000 0.897 39 Q CB -0.353 28.439 28.738 0.089 0.000 0.956 39 Q HN 0.777 nan 8.270 nan 0.000 0.483 40 R N -0.046 120.345 120.500 -0.181 0.000 2.200 40 R HA -0.134 4.212 4.340 0.011 0.000 0.234 40 R C 0.895 176.833 176.300 -0.603 0.000 1.127 40 R CA 1.348 57.203 56.100 -0.408 0.000 0.989 40 R CB -0.361 29.605 30.300 -0.556 0.000 0.869 40 R HN 0.222 nan 8.270 nan 0.000 0.459 41 F N -0.386 119.332 119.950 -0.388 0.000 2.765 41 F HA 0.272 4.803 4.527 0.008 0.000 0.302 41 F C 0.285 175.365 175.800 -1.201 0.000 1.111 41 F CA -0.134 57.387 58.000 -0.798 0.000 1.359 41 F CB 0.458 38.830 39.000 -1.046 0.000 1.097 41 F HN -0.111 nan 8.300 nan 0.000 0.577 42 F N -0.627 119.203 119.950 -0.200 0.000 2.841 42 F HA 0.251 4.784 4.527 0.010 0.000 0.358 42 F C 1.346 177.034 175.800 -0.186 0.000 1.261 42 F CA -0.468 57.233 58.000 -0.499 0.000 1.233 42 F CB -0.016 38.529 39.000 -0.759 0.000 1.008 42 F HN -0.181 nan 8.300 nan 0.000 0.507 43 E N 0.427 120.623 120.200 -0.007 0.000 2.160 43 E HA -0.183 4.173 4.350 0.011 0.000 0.195 43 E C 2.077 178.758 176.600 0.135 0.000 0.991 43 E CA 1.664 58.095 56.400 0.051 0.000 0.810 43 E CB -0.077 29.627 29.700 0.006 0.000 0.742 43 E HN 0.426 nan 8.360 nan 0.000 0.466 44 S N -0.999 114.832 115.700 0.219 0.000 2.575 44 S HA 0.122 4.598 4.470 0.011 0.000 0.215 44 S C 1.405 176.225 174.600 0.367 0.000 0.966 44 S CA -0.369 57.984 58.200 0.256 0.000 0.911 44 S CB -0.488 62.848 63.200 0.227 0.000 0.780 44 S HN 0.138 nan 8.310 nan 0.000 0.514 45 F N 2.395 122.402 119.950 0.095 0.000 2.811 45 F HA 0.317 4.849 4.527 0.008 0.000 0.301 45 F C 1.878 177.706 175.800 0.048 0.000 1.151 45 F CA 0.185 58.233 58.000 0.081 0.000 1.412 45 F CB 0.035 39.099 39.000 0.106 0.000 1.113 45 F HN 0.578 nan 8.300 nan 0.000 0.579 46 G N 0.520 109.437 108.800 0.196 0.000 2.499 46 G HA2 -0.300 3.667 3.960 0.011 0.000 0.232 46 G HA3 -0.300 3.667 3.960 0.011 0.000 0.232 46 G C -0.898 174.062 174.900 0.101 0.000 1.251 46 G CA -0.411 44.754 45.100 0.109 0.000 0.917 46 G HN 0.151 nan 8.290 nan 0.000 0.580 47 D N 1.054 121.493 120.400 0.066 0.000 2.363 47 D HA 0.389 5.035 4.640 0.011 0.000 0.263 47 D C 1.185 177.518 176.300 0.054 0.000 1.258 47 D CA 0.277 54.307 54.000 0.051 0.000 0.907 47 D CB -0.002 40.817 40.800 0.031 0.000 1.107 47 D HN 0.495 nan 8.370 nan 0.000 0.495 48 L N 2.829 124.084 121.223 0.052 0.000 3.289 48 L HA 0.152 4.499 4.340 0.011 0.000 0.291 48 L C 1.585 178.470 176.870 0.025 0.000 1.279 48 L CA -0.238 54.627 54.840 0.042 0.000 1.025 48 L CB 0.378 42.471 42.059 0.057 0.000 1.413 48 L HN 0.197 nan 8.230 nan 0.000 0.593 49 S N -0.265 115.448 115.700 0.022 0.000 2.428 49 S HA -0.012 4.464 4.470 0.011 0.000 0.230 49 S C 1.020 175.624 174.600 0.007 0.000 1.014 49 S CA 1.198 59.407 58.200 0.016 0.000 0.957 49 S CB -0.007 63.202 63.200 0.015 0.000 0.784 49 S HN 0.667 nan 8.310 nan 0.000 0.499 50 T N -2.232 112.323 114.554 0.002 0.000 2.883 50 T HA 0.448 4.804 4.350 0.011 0.000 0.296 50 T C -2.790 171.902 174.700 -0.014 0.000 1.117 50 T CA -1.868 60.228 62.100 -0.006 0.000 1.006 50 T CB 1.671 70.535 68.868 -0.006 0.000 1.191 50 T HN -0.305 nan 8.240 nan 0.000 0.508 51 P HA -0.081 nan 4.420 nan 0.000 0.215 51 P C 0.943 178.227 177.300 -0.027 0.000 1.157 51 P CA 1.210 64.290 63.100 -0.033 0.000 0.874 51 P CB -0.029 31.647 31.700 -0.040 0.000 0.790 52 D N -0.939 119.448 120.400 -0.021 0.000 2.144 52 D HA -0.121 4.525 4.640 0.011 0.000 0.199 52 D C 1.987 178.280 176.300 -0.013 0.000 0.984 52 D CA 1.558 55.547 54.000 -0.017 0.000 0.834 52 D CB -0.800 39.991 40.800 -0.014 0.000 0.955 52 D HN 0.082 nan 8.370 nan 0.000 0.465 53 A N 0.434 123.249 122.820 -0.008 0.000 1.898 53 A HA -0.112 4.215 4.320 0.011 0.000 0.216 53 A C 2.508 180.093 177.584 0.002 0.000 1.181 53 A CA 1.063 53.100 52.037 -0.000 0.000 0.620 53 A CB -0.653 18.350 19.000 0.006 0.000 0.819 53 A HN 0.142 nan 8.150 nan 0.000 0.442 54 V N 0.090 120.002 119.914 -0.004 0.000 2.295 54 V HA -0.274 3.853 4.120 0.011 0.000 0.246 54 V C 2.653 178.739 176.094 -0.013 0.000 1.049 54 V CA 2.016 64.312 62.300 -0.006 0.000 1.024 54 V CB -0.659 31.152 31.823 -0.021 0.000 0.648 54 V HN 0.505 nan 8.190 nan 0.000 0.447 55 M N 0.414 120.001 119.600 -0.022 0.000 2.229 55 M HA 0.010 4.497 4.480 0.011 0.000 0.264 55 M C 2.128 178.415 176.300 -0.021 0.000 1.063 55 M CA 1.813 57.097 55.300 -0.027 0.000 1.114 55 M CB -1.545 31.036 32.600 -0.031 0.000 1.387 55 M HN 0.439 nan 8.290 nan 0.000 0.420 56 G N 0.066 108.857 108.800 -0.016 0.000 2.939 56 G HA2 -0.084 3.882 3.960 0.011 0.000 0.210 56 G HA3 -0.084 3.882 3.960 0.011 0.000 0.210 56 G C 0.663 175.556 174.900 -0.011 0.000 1.160 56 G CA -0.259 44.833 45.100 -0.015 0.000 0.770 56 G HN 0.398 nan 8.290 nan 0.000 0.543 57 N N 1.673 120.371 118.700 -0.004 0.000 2.434 57 N HA 0.048 4.794 4.740 0.011 0.000 0.268 57 N C -1.056 174.447 175.510 -0.013 0.000 1.256 57 N CA -1.285 51.767 53.050 0.003 0.000 0.914 57 N CB 1.932 40.438 38.487 0.031 0.000 1.088 57 N HN 0.011 nan 8.380 nan 0.000 0.478 58 P HA -0.117 nan 4.420 nan 0.000 0.218 58 P C 0.640 177.893 177.300 -0.079 0.000 1.149 58 P CA 1.339 64.412 63.100 -0.045 0.000 0.817 58 P CB 0.434 32.106 31.700 -0.047 0.000 0.785 59 K N -0.355 119.961 120.400 -0.140 0.000 2.103 59 K HA -0.014 4.312 4.320 0.011 0.000 0.204 59 K C 2.112 178.614 176.600 -0.163 0.000 1.052 59 K CA 0.845 56.929 56.287 -0.337 0.000 0.945 59 K CB -0.536 31.528 32.500 -0.726 0.000 0.722 59 K HN -0.016 nan 8.250 nan 0.000 0.443 60 V N 2.040 121.985 119.914 0.052 0.000 2.295 60 V HA -0.262 3.864 4.120 0.011 0.000 0.246 60 V C 2.040 178.176 176.094 0.070 0.000 1.049 60 V CA 1.728 64.109 62.300 0.134 0.000 1.024 60 V CB -0.385 31.473 31.823 0.058 0.000 0.648 60 V HN 0.282 nan 8.190 nan 0.000 0.447 61 K N 0.330 120.741 120.400 0.019 0.000 2.026 61 K HA -0.133 4.193 4.320 0.011 0.000 0.208 61 K C 2.341 178.953 176.600 0.020 0.000 1.048 61 K CA 1.530 57.820 56.287 0.004 0.000 0.929 61 K CB -0.462 32.029 32.500 -0.015 0.000 0.713 61 K HN 0.467 nan 8.250 nan 0.000 0.439 62 A N 1.098 123.929 122.820 0.018 0.000 1.902 62 A HA -0.223 4.104 4.320 0.011 0.000 0.217 62 A C 2.053 179.699 177.584 0.104 0.000 1.181 62 A CA 1.482 53.539 52.037 0.032 0.000 0.623 62 A CB -0.798 18.198 19.000 -0.007 0.000 0.818 62 A HN 0.385 nan 8.150 nan 0.000 0.443 63 H N -0.640 118.468 119.070 0.064 0.000 2.389 63 H HA -0.085 4.478 4.556 0.011 0.000 0.299 63 H C 2.316 177.720 175.328 0.127 0.000 1.081 63 H CA 1.246 57.392 56.048 0.164 0.000 1.345 63 H CB -0.175 29.810 29.762 0.371 0.000 1.393 63 H HN 0.466 nan 8.280 nan 0.000 0.520 64 G N 1.004 109.836 108.800 0.054 0.000 2.440 64 G HA2 -0.265 3.702 3.960 0.011 0.000 0.218 64 G HA3 -0.265 3.702 3.960 0.011 0.000 0.218 64 G C 1.782 176.668 174.900 -0.023 0.000 1.154 64 G CA 0.646 45.735 45.100 -0.018 0.000 0.767 64 G HN 0.363 nan 8.290 nan 0.000 0.552 65 K N 0.489 120.889 120.400 -0.001 0.000 2.032 65 K HA -0.095 4.232 4.320 0.011 0.000 0.209 65 K C 2.566 179.182 176.600 0.026 0.000 1.048 65 K CA 1.418 57.714 56.287 0.015 0.000 0.927 65 K CB -0.162 32.349 32.500 0.019 0.000 0.712 65 K HN 0.252 nan 8.250 nan 0.000 0.441 66 K N 0.566 120.965 120.400 -0.002 0.000 2.057 66 K HA -0.081 4.245 4.320 0.011 0.000 0.206 66 K C 2.188 178.790 176.600 0.005 0.000 1.050 66 K CA 1.135 57.427 56.287 0.010 0.000 0.935 66 K CB -0.165 32.345 32.500 0.017 0.000 0.715 66 K HN -0.073 nan 8.250 nan 0.000 0.439 67 V N 1.610 121.465 119.914 -0.099 0.000 2.261 67 V HA -0.228 3.898 4.120 0.011 0.000 0.246 67 V C 2.183 178.343 176.094 0.111 0.000 1.047 67 V CA 1.517 63.805 62.300 -0.021 0.000 1.015 67 V CB -0.319 31.448 31.823 -0.093 0.000 0.642 67 V HN 0.221 nan 8.190 nan 0.000 0.446 68 L N 0.794 122.079 121.223 0.104 0.000 2.291 68 L HA 0.070 4.416 4.340 0.011 0.000 0.214 68 L C 2.292 179.362 176.870 0.335 0.000 1.120 68 L CA 1.838 56.809 54.840 0.219 0.000 0.799 68 L CB -0.984 41.164 42.059 0.149 0.000 0.925 68 L HN 0.303 nan 8.230 nan 0.000 0.446 69 G N -1.086 107.848 108.800 0.223 0.000 2.418 69 G HA2 -0.273 3.693 3.960 0.011 0.000 0.217 69 G HA3 -0.273 3.693 3.960 0.011 0.000 0.217 69 G C 1.611 176.651 174.900 0.234 0.000 1.158 69 G CA 0.706 45.938 45.100 0.220 0.000 0.771 69 G HN 0.534 nan 8.290 nan 0.000 0.545 70 A N 0.215 123.172 122.820 0.229 0.000 1.930 70 A HA 0.143 4.469 4.320 0.011 0.000 0.217 70 A C 2.144 179.940 177.584 0.353 0.000 1.175 70 A CA 1.383 53.568 52.037 0.246 0.000 0.627 70 A CB -0.511 18.644 19.000 0.258 0.000 0.815 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 F N 0.839 120.918 119.950 0.214 0.000 2.095 71 F HA -0.194 4.339 4.527 0.010 0.000 0.298 71 F C 2.733 178.584 175.800 0.085 0.000 1.104 71 F CA 1.982 60.083 58.000 0.167 0.000 1.232 71 F CB -0.319 38.730 39.000 0.081 0.000 0.987 71 F HN 0.245 nan 8.300 nan 0.000 0.475 72 S N -0.029 115.878 115.700 0.346 0.000 2.368 72 S HA -0.219 4.258 4.470 0.011 0.000 0.225 72 S C 1.800 176.411 174.600 0.018 0.000 1.030 72 S CA 1.835 60.163 58.200 0.213 0.000 0.999 72 S CB -0.644 62.922 63.200 0.610 0.000 0.844 72 S HN 0.491 nan 8.310 nan 0.000 0.459 73 D N 0.796 121.239 120.400 0.072 0.000 2.149 73 D HA -0.040 4.606 4.640 0.011 0.000 0.198 73 D C 2.058 178.320 176.300 -0.063 0.000 0.990 73 D CA 1.298 55.305 54.000 0.012 0.000 0.839 73 D CB -1.034 39.781 40.800 0.026 0.000 0.948 73 D HN 0.554 nan 8.370 nan 0.000 0.460 74 G N 0.546 109.282 108.800 -0.107 0.000 2.471 74 G HA2 -0.159 3.807 3.960 0.011 0.000 0.219 74 G HA3 -0.159 3.807 3.960 0.011 0.000 0.219 74 G C 1.628 176.402 174.900 -0.210 0.000 1.125 74 G CA 0.071 45.079 45.100 -0.153 0.000 0.775 74 G HN 0.279 nan 8.290 nan 0.000 0.548 75 L N 0.495 121.505 121.223 -0.355 0.000 2.456 75 L HA 0.056 4.402 4.340 0.011 0.000 0.224 75 L C 2.940 179.616 176.870 -0.324 0.000 1.148 75 L CA 0.546 55.137 54.840 -0.415 0.000 0.825 75 L CB -0.167 41.536 42.059 -0.592 0.000 0.937 75 L HN 0.290 nan 8.230 nan 0.000 0.450 76 A N -1.206 121.396 122.820 -0.363 0.000 2.238 76 A HA -0.038 4.289 4.320 0.011 0.000 0.208 76 A C 0.541 177.669 177.584 -0.760 0.000 1.177 76 A CA 0.482 52.196 52.037 -0.538 0.000 0.804 76 A CB -0.562 18.063 19.000 -0.625 0.000 0.823 76 A HN 0.553 nan 8.150 nan 0.000 0.482 77 H N -1.458 117.515 119.070 -0.161 0.000 2.924 77 H HA 0.323 4.885 4.556 0.011 0.000 0.229 77 H C 0.735 175.976 175.328 -0.145 0.000 1.345 77 H CA -0.404 55.555 56.048 -0.148 0.000 1.044 77 H CB 0.123 29.779 29.762 -0.177 0.000 2.221 77 H HN 0.216 nan 8.280 nan 0.000 0.574 78 L N 0.007 121.176 121.223 -0.091 0.000 2.265 78 L HA -0.140 4.206 4.340 0.011 0.000 0.215 78 L C 1.071 177.883 176.870 -0.097 0.000 1.117 78 L CA 1.164 55.935 54.840 -0.115 0.000 0.782 78 L CB 0.062 42.031 42.059 -0.151 0.000 0.914 78 L HN 0.440 nan 8.230 nan 0.000 0.441 79 D N -0.291 120.074 120.400 -0.058 0.000 2.340 79 D HA -0.023 4.623 4.640 0.011 0.000 0.220 79 D C 0.319 176.591 176.300 -0.046 0.000 1.039 79 D CA 0.616 54.589 54.000 -0.046 0.000 0.866 79 D CB 0.042 40.841 40.800 -0.001 0.000 0.913 79 D HN 0.374 nan 8.370 nan 0.000 0.523 80 N N -0.323 118.353 118.700 -0.041 0.000 2.628 80 N HA 0.191 4.937 4.740 0.011 0.000 0.299 80 N C 1.091 176.563 175.510 -0.063 0.000 1.834 80 N CA -0.028 52.990 53.050 -0.055 0.000 0.871 80 N CB 1.086 39.539 38.487 -0.056 0.000 1.377 80 N HN -0.122 nan 8.380 nan 0.000 0.493 81 L N 0.253 121.451 121.223 -0.041 0.000 2.046 81 L HA -0.138 4.209 4.340 0.011 0.000 0.208 81 L C 2.138 179.053 176.870 0.076 0.000 1.077 81 L CA 1.350 56.219 54.840 0.049 0.000 0.747 81 L CB -0.180 41.905 42.059 0.044 0.000 0.896 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 K N -0.020 120.363 120.400 -0.027 0.000 2.032 82 K HA -0.162 4.165 4.320 0.011 0.000 0.209 82 K C 2.110 178.699 176.600 -0.017 0.000 1.048 82 K CA 1.530 57.785 56.287 -0.053 0.000 0.927 82 K CB -0.535 31.830 32.500 -0.225 0.000 0.712 82 K HN 0.418 nan 8.250 nan 0.000 0.441 83 G N 0.322 109.083 108.800 -0.065 0.000 2.408 83 G HA2 -0.204 3.762 3.960 0.011 0.000 0.217 83 G HA3 -0.204 3.762 3.960 0.011 0.000 0.217 83 G C 1.464 176.277 174.900 -0.145 0.000 1.150 83 G CA 1.100 46.150 45.100 -0.083 0.000 0.776 83 G HN 0.217 nan 8.290 nan 0.000 0.542 84 T N 0.631 115.048 114.554 -0.229 0.000 2.788 84 T HA -0.049 4.307 4.350 0.011 0.000 0.268 84 T C 1.574 175.958 174.700 -0.526 0.000 1.044 84 T CA 0.856 62.682 62.100 -0.456 0.000 1.139 84 T CB -0.261 68.246 68.868 -0.601 0.000 0.867 84 T HN 0.300 nan 8.240 nan 0.000 0.454 85 F N 0.238 120.135 119.950 -0.089 0.000 2.653 85 F HA 0.502 5.034 4.527 0.009 0.000 0.304 85 F C 2.043 177.829 175.800 -0.024 0.000 1.092 85 F CA -0.499 57.459 58.000 -0.070 0.000 1.279 85 F CB -0.121 38.812 39.000 -0.111 0.000 1.044 85 F HN 0.062 nan 8.300 nan 0.000 0.564 86 A N 0.113 122.995 122.820 0.103 0.000 1.883 86 A HA -0.192 4.134 4.320 0.011 0.000 0.217 86 A C 2.275 179.917 177.584 0.096 0.000 1.186 86 A CA 2.552 54.655 52.037 0.110 0.000 0.624 86 A CB -1.090 17.952 19.000 0.070 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 T N 0.327 114.917 114.554 0.060 0.000 2.777 87 T HA -0.046 4.311 4.350 0.011 0.000 0.266 87 T C 1.790 176.551 174.700 0.102 0.000 1.040 87 T CA 1.412 63.546 62.100 0.056 0.000 1.141 87 T CB -0.346 68.536 68.868 0.023 0.000 0.868 87 T HN 0.362 nan 8.240 nan 0.000 0.444 88 L N 0.829 122.143 121.223 0.152 0.000 2.141 88 L HA -0.065 4.281 4.340 0.011 0.000 0.209 88 L C 2.847 179.893 176.870 0.293 0.000 1.094 88 L CA 0.778 55.767 54.840 0.249 0.000 0.763 88 L CB -0.555 41.679 42.059 0.292 0.000 0.908 88 L HN 0.286 nan 8.230 nan 0.000 0.437 89 S N 0.495 116.316 115.700 0.202 0.000 2.348 89 S HA -0.244 4.232 4.470 0.011 0.000 0.221 89 S C 1.902 176.584 174.600 0.137 0.000 1.033 89 S CA 1.861 60.192 58.200 0.219 0.000 1.010 89 S CB -0.153 63.182 63.200 0.226 0.000 0.891 89 S HN 0.662 nan 8.310 nan 0.000 0.442 90 E N 0.652 120.900 120.200 0.081 0.000 2.110 90 E HA -0.177 4.179 4.350 0.011 0.000 0.193 90 E C 2.192 178.773 176.600 -0.031 0.000 0.988 90 E CA 1.399 57.800 56.400 0.003 0.000 0.804 90 E CB -0.633 29.079 29.700 0.021 0.000 0.745 90 E HN 0.507 nan 8.360 nan 0.000 0.458 91 L N 1.215 122.454 121.223 0.027 0.000 2.012 91 L HA -0.177 4.169 4.340 0.011 0.000 0.210 91 L C 2.145 178.956 176.870 -0.099 0.000 1.073 91 L CA 2.163 56.985 54.840 -0.029 0.000 0.748 91 L CB -0.597 41.465 42.059 0.005 0.000 0.891 91 L HN 0.097 nan 8.230 nan 0.000 0.431 92 H N -2.125 116.939 119.070 -0.010 0.000 2.423 92 H HA -0.145 4.419 4.556 0.014 0.000 0.297 92 H C 2.335 177.588 175.328 -0.126 0.000 1.075 92 H CA 1.680 57.760 56.048 0.053 0.000 1.342 92 H CB -0.402 29.579 29.762 0.364 0.000 1.395 92 H HN 0.566 nan 8.280 nan 0.000 0.530 93 C N 0.179 119.250 119.300 -0.382 0.000 2.576 93 C HA -0.069 4.397 4.460 0.011 0.000 0.281 93 C C 2.218 176.978 174.990 -0.383 0.000 1.292 93 C CA 0.901 59.477 59.018 -0.737 0.000 1.697 93 C CB -0.389 26.610 27.740 -1.236 0.000 2.109 93 C HN 0.531 nan 8.230 nan 0.000 0.497 94 D N -0.049 120.178 120.400 -0.287 0.000 2.194 94 D HA -0.063 4.583 4.640 0.011 0.000 0.204 94 D C 2.108 178.207 176.300 -0.336 0.000 0.964 94 D CA 1.111 54.998 54.000 -0.187 0.000 0.846 94 D CB -0.302 40.468 40.800 -0.050 0.000 0.962 94 D HN 0.643 nan 8.370 nan 0.000 0.490 95 K N -0.131 120.032 120.400 -0.395 0.000 2.306 95 K HA 0.161 4.487 4.320 0.011 0.000 0.200 95 K C 1.888 178.158 176.600 -0.549 0.000 1.083 95 K CA 0.038 56.097 56.287 -0.380 0.000 0.959 95 K CB 0.395 32.786 32.500 -0.181 0.000 0.994 95 K HN -0.018 nan 8.250 nan 0.000 0.492 96 L N 0.262 121.210 121.223 -0.459 0.000 2.416 96 L HA 0.101 4.447 4.340 0.011 0.000 0.216 96 L C -0.179 176.610 176.870 -0.136 0.000 1.098 96 L CA 0.037 54.714 54.840 -0.272 0.000 0.840 96 L CB -0.239 41.660 42.059 -0.265 0.000 0.981 96 L HN 0.320 nan 8.230 nan 0.000 0.462 97 H N -0.693 118.392 119.070 0.025 0.000 2.756 97 H HA -0.104 4.457 4.556 0.009 0.000 0.315 97 H C -0.350 175.075 175.328 0.161 0.000 1.210 97 H CA 0.128 56.228 56.048 0.086 0.000 1.150 97 H CB -2.107 27.703 29.762 0.080 0.000 1.463 97 H HN 0.074 nan 8.280 nan 0.000 0.427 98 V N 1.619 121.614 119.914 0.135 0.000 2.364 98 V HA 0.032 4.158 4.120 0.011 0.000 0.272 98 V C 0.970 177.044 176.094 -0.034 0.000 1.036 98 V CA -0.610 61.597 62.300 -0.154 0.000 0.880 98 V CB 1.709 33.328 31.823 -0.341 0.000 0.991 98 V HN 0.310 nan 8.190 nan 0.000 0.460 99 D N 7.897 128.293 120.400 -0.006 0.000 2.520 99 D HA 0.024 4.670 4.640 0.011 0.000 0.243 99 D C -1.515 174.507 176.300 -0.463 0.000 1.160 99 D CA -1.398 52.539 54.000 -0.106 0.000 0.877 99 D CB 1.702 42.514 40.800 0.021 0.000 1.150 99 D HN 0.244 nan 8.370 nan 0.000 0.494 100 P HA -0.109 nan 4.420 nan 0.000 0.225 100 P C 0.884 177.864 177.300 -0.534 0.000 1.148 100 P CA 0.629 63.236 63.100 -0.822 0.000 0.779 100 P CB 0.270 31.650 31.700 -0.533 0.000 0.780 101 E N -0.371 119.639 120.200 -0.316 0.000 2.209 101 E HA -0.177 4.179 4.350 0.011 0.000 0.196 101 E C 1.611 178.096 176.600 -0.193 0.000 0.993 101 E CA 0.785 57.079 56.400 -0.175 0.000 0.819 101 E CB -0.946 28.702 29.700 -0.088 0.000 0.745 101 E HN 0.428 nan 8.360 nan 0.000 0.477 102 N N 0.339 118.852 118.700 -0.311 0.000 2.205 102 N HA -0.135 4.611 4.740 0.011 0.000 0.186 102 N C 1.677 177.084 175.510 -0.172 0.000 1.015 102 N CA 0.875 53.775 53.050 -0.252 0.000 0.862 102 N CB -0.284 38.011 38.487 -0.319 0.000 0.986 102 N HN 0.168 nan 8.380 nan 0.000 0.429 103 F N 1.443 121.339 119.950 -0.089 0.000 2.171 103 F HA -0.018 4.514 4.527 0.009 0.000 0.300 103 F C 2.567 178.325 175.800 -0.071 0.000 1.090 103 F CA 0.497 58.438 58.000 -0.097 0.000 1.293 103 F CB -0.828 38.087 39.000 -0.141 0.000 1.013 103 F HN 0.013 nan 8.300 nan 0.000 0.486 104 R N 0.802 121.348 120.500 0.076 0.000 2.066 104 R HA -0.115 4.232 4.340 0.011 0.000 0.232 104 R C 2.150 178.446 176.300 -0.007 0.000 1.131 104 R CA 1.237 57.355 56.100 0.031 0.000 0.955 104 R CB -0.475 29.824 30.300 -0.003 0.000 0.851 104 R HN 0.292 nan 8.270 nan 0.000 0.432 105 L N 0.719 121.896 121.223 -0.077 0.000 2.046 105 L HA -0.203 4.144 4.340 0.011 0.000 0.208 105 L C 2.518 179.377 176.870 -0.019 0.000 1.077 105 L CA 0.772 55.511 54.840 -0.168 0.000 0.747 105 L CB -0.504 41.332 42.059 -0.372 0.000 0.896 105 L HN 0.279 nan 8.230 nan 0.000 0.432 106 L N 0.282 121.519 121.223 0.022 0.000 2.083 106 L HA -0.066 4.280 4.340 0.011 0.000 0.209 106 L C 2.361 179.246 176.870 0.025 0.000 1.083 106 L CA 2.014 56.881 54.840 0.046 0.000 0.752 106 L CB -1.042 41.059 42.059 0.070 0.000 0.899 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 G N -0.589 108.234 108.800 0.040 0.000 2.446 107 G HA2 -0.335 3.631 3.960 0.011 0.000 0.217 107 G HA3 -0.335 3.631 3.960 0.011 0.000 0.217 107 G C 1.434 176.374 174.900 0.067 0.000 1.168 107 G CA 0.934 46.065 45.100 0.050 0.000 0.771 107 G HN 0.467 nan 8.290 nan 0.000 0.551 108 N N 0.376 119.120 118.700 0.074 0.000 2.120 108 N HA -0.096 4.650 4.740 0.011 0.000 0.188 108 N C 2.331 177.898 175.510 0.096 0.000 1.024 108 N CA 1.183 54.292 53.050 0.099 0.000 0.852 108 N CB -0.634 37.918 38.487 0.110 0.000 1.003 108 N HN 0.212 nan 8.380 nan 0.000 0.424 109 V N 1.514 121.487 119.914 0.098 0.000 2.343 109 V HA -0.167 3.959 4.120 0.011 0.000 0.247 109 V C 2.389 178.483 176.094 -0.001 0.000 1.051 109 V CA 0.993 63.330 62.300 0.061 0.000 1.036 109 V CB -0.590 31.278 31.823 0.074 0.000 0.654 109 V HN 0.187 nan 8.190 nan 0.000 0.451 110 L N 0.186 121.398 121.223 -0.019 0.000 2.012 110 L HA -0.154 4.192 4.340 0.011 0.000 0.210 110 L C 2.377 179.207 176.870 -0.067 0.000 1.073 110 L CA 1.985 56.786 54.840 -0.065 0.000 0.748 110 L CB -0.612 41.371 42.059 -0.126 0.000 0.891 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -1.073 118.842 119.914 0.002 0.000 2.332 111 V HA -0.376 3.750 4.120 0.011 0.000 0.248 111 V C 2.661 178.690 176.094 -0.108 0.000 1.055 111 V CA 1.937 64.247 62.300 0.016 0.000 1.038 111 V CB -0.911 31.032 31.823 0.198 0.000 0.651 111 V HN 0.677 nan 8.190 nan 0.000 0.450 112 C N -0.738 118.543 119.300 -0.032 0.000 2.425 112 C HA -0.105 4.361 4.460 0.011 0.000 0.277 112 C C 2.744 177.686 174.990 -0.080 0.000 1.280 112 C CA 0.914 59.908 59.018 -0.040 0.000 1.744 112 C CB -0.821 26.911 27.740 -0.014 0.000 1.989 112 C HN 0.456 nan 8.230 nan 0.000 0.491 113 V N 0.797 120.657 119.914 -0.091 0.000 2.427 113 V HA -0.181 3.945 4.120 0.011 0.000 0.248 113 V C 2.290 178.306 176.094 -0.130 0.000 1.051 113 V CA 1.662 63.919 62.300 -0.070 0.000 1.048 113 V CB -0.555 31.218 31.823 -0.084 0.000 0.666 113 V HN 0.552 nan 8.190 nan 0.000 0.456 114 L N 0.074 121.130 121.223 -0.277 0.000 2.056 114 L HA -0.132 4.214 4.340 0.011 0.000 0.207 114 L C 2.766 179.327 176.870 -0.515 0.000 1.078 114 L CA 1.537 56.155 54.840 -0.370 0.000 0.749 114 L CB -0.844 40.766 42.059 -0.748 0.000 0.901 114 L HN 0.353 nan 8.230 nan 0.000 0.433 115 A N -0.881 121.493 122.820 -0.744 0.000 1.883 115 A HA -0.293 4.033 4.320 0.011 0.000 0.217 115 A C 2.261 179.840 177.584 -0.010 0.000 1.186 115 A CA 1.854 53.720 52.037 -0.286 0.000 0.624 115 A CB -1.028 17.956 19.000 -0.028 0.000 0.822 115 A HN 0.536 nan 8.150 nan 0.000 0.444 116 H N -2.176 116.823 119.070 -0.117 0.000 2.321 116 H HA -0.223 4.339 4.556 0.010 0.000 0.300 116 H C 2.213 177.481 175.328 -0.100 0.000 1.087 116 H CA 2.057 58.058 56.048 -0.079 0.000 1.319 116 H CB -0.095 29.621 29.762 -0.077 0.000 1.379 116 H HN 0.705 nan 8.280 nan 0.000 0.501 117 H N -0.484 118.377 119.070 -0.348 0.000 2.326 117 H HA -0.086 4.477 4.556 0.011 0.000 0.301 117 H C 1.651 176.636 175.328 -0.572 0.000 1.081 117 H CA 2.088 57.785 56.048 -0.585 0.000 1.334 117 H CB -0.281 29.040 29.762 -0.736 0.000 1.385 117 H HN 0.270 nan 8.280 nan 0.000 0.504 118 F N -0.394 119.454 119.950 -0.168 0.000 2.698 118 F HA 0.201 4.734 4.527 0.010 0.000 0.295 118 F C 2.007 177.772 175.800 -0.059 0.000 1.124 118 F CA 0.415 58.338 58.000 -0.129 0.000 1.426 118 F CB 0.127 39.129 39.000 0.004 0.000 1.120 118 F HN 0.489 nan 8.300 nan 0.000 0.583 119 G N 1.023 109.885 108.800 0.104 0.000 2.583 119 G HA2 -0.452 3.515 3.960 0.011 0.000 0.292 119 G HA3 -0.452 3.515 3.960 0.011 0.000 0.292 119 G C 1.126 176.125 174.900 0.164 0.000 1.203 119 G CA 0.544 45.702 45.100 0.095 0.000 0.987 119 G HN 0.272 nan 8.290 nan 0.000 0.554 120 K N 0.771 121.237 120.400 0.111 0.000 2.211 120 K HA -0.115 4.211 4.320 0.011 0.000 0.204 120 K C 2.358 179.031 176.600 0.121 0.000 1.047 120 K CA 1.968 58.318 56.287 0.104 0.000 0.935 120 K CB -0.230 32.308 32.500 0.064 0.000 0.728 120 K HN 0.584 nan 8.250 nan 0.000 0.452 121 E N -0.243 120.044 120.200 0.145 0.000 2.265 121 E HA -0.176 4.180 4.350 0.011 0.000 0.196 121 E C -0.138 176.559 176.600 0.162 0.000 0.996 121 E CA 0.350 56.828 56.400 0.129 0.000 0.832 121 E CB 0.025 29.802 29.700 0.129 0.000 0.756 121 E HN 0.181 nan 8.360 nan 0.000 0.491 122 F N 2.832 122.823 119.950 0.068 0.000 2.659 122 F HA 0.075 4.608 4.527 0.011 0.000 0.360 122 F C 0.262 176.098 175.800 0.061 0.000 1.218 122 F CA -0.225 57.810 58.000 0.059 0.000 1.317 122 F CB -0.480 38.577 39.000 0.095 0.000 1.697 122 F HN -0.185 nan 8.300 nan 0.000 0.637 123 T N 1.380 115.867 114.554 -0.112 0.000 2.766 123 T HA 0.192 4.548 4.350 0.011 0.000 0.295 123 T C -1.610 172.979 174.700 -0.186 0.000 1.024 123 T CA -1.379 60.665 62.100 -0.093 0.000 1.018 123 T CB 0.946 69.781 68.868 -0.055 0.000 1.002 123 T HN 0.136 nan 8.240 nan 0.000 0.532 124 P HA 0.021 nan 4.420 nan 0.000 0.216 124 P C -1.483 175.751 177.300 -0.110 0.000 1.150 124 P CA 1.039 64.085 63.100 -0.090 0.000 0.837 124 P CB -1.146 30.535 31.700 -0.031 0.000 0.786 125 P HA -0.090 nan 4.420 nan 0.000 0.217 125 P C 1.603 178.842 177.300 -0.101 0.000 1.150 125 P CA 1.006 64.062 63.100 -0.073 0.000 0.832 125 P CB -0.418 31.253 31.700 -0.048 0.000 0.787 126 V N 0.084 119.900 119.914 -0.164 0.000 2.358 126 V HA -0.264 3.862 4.120 0.011 0.000 0.246 126 V C 2.738 178.676 176.094 -0.260 0.000 1.047 126 V CA 1.895 64.093 62.300 -0.169 0.000 1.035 126 V CB -1.258 30.442 31.823 -0.205 0.000 0.658 126 V HN 0.192 nan 8.190 nan 0.000 0.452 127 Q N 0.227 119.666 119.800 -0.602 0.000 2.061 127 Q HA -0.249 4.097 4.340 0.011 0.000 0.204 127 Q C 2.250 178.232 176.000 -0.029 0.000 0.984 127 Q CA 2.237 57.766 55.803 -0.457 0.000 0.846 127 Q CB -0.315 28.223 28.738 -0.333 0.000 0.902 127 Q HN 0.611 nan 8.270 nan 0.000 0.421 128 A N 0.760 123.552 122.820 -0.047 0.000 1.940 128 A HA -0.141 4.185 4.320 0.011 0.000 0.219 128 A C 2.282 179.879 177.584 0.021 0.000 1.176 128 A CA 1.772 53.813 52.037 0.006 0.000 0.631 128 A CB -0.963 18.031 19.000 -0.011 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.446 129 A N -1.475 121.346 122.820 0.001 0.000 1.877 129 A HA -0.094 4.233 4.320 0.011 0.000 0.216 129 A C 2.085 179.641 177.584 -0.047 0.000 1.186 129 A CA 1.556 53.566 52.037 -0.044 0.000 0.620 129 A CB -0.833 18.115 19.000 -0.087 0.000 0.822 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.343 120.679 120.300 0.060 0.000 2.274 130 Y HA -0.200 4.356 4.550 0.010 0.000 0.290 130 Y C 2.837 178.821 175.900 0.140 0.000 1.145 130 Y CA 1.666 59.858 58.100 0.153 0.000 1.203 130 Y CB -0.021 38.626 38.460 0.311 0.000 0.984 130 Y HN 0.341 nan 8.280 nan 0.000 0.533 131 Q N 0.427 120.366 119.800 0.232 0.000 2.084 131 Q HA -0.185 4.162 4.340 0.011 0.000 0.202 131 Q C 2.027 178.083 176.000 0.093 0.000 0.978 131 Q CA 1.315 57.214 55.803 0.160 0.000 0.844 131 Q CB -0.296 28.513 28.738 0.119 0.000 0.898 131 Q HN 0.511 nan 8.270 nan 0.000 0.426 132 K N 0.105 120.533 120.400 0.046 0.000 2.057 132 K HA -0.097 4.229 4.320 0.011 0.000 0.207 132 K C 2.230 178.819 176.600 -0.019 0.000 1.049 132 K CA 1.253 57.540 56.287 -0.000 0.000 0.931 132 K CB -0.091 32.391 32.500 -0.029 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.440 133 V N 1.385 121.284 119.914 -0.026 0.000 2.295 133 V HA -0.225 3.901 4.120 0.011 0.000 0.246 133 V C 2.399 178.516 176.094 0.038 0.000 1.049 133 V CA 1.952 64.217 62.300 -0.058 0.000 1.024 133 V CB -0.509 31.236 31.823 -0.131 0.000 0.648 133 V HN 0.257 nan 8.190 nan 0.000 0.447 134 V N -0.759 119.255 119.914 0.166 0.000 2.515 134 V HA -0.098 4.029 4.120 0.011 0.000 0.250 134 V C 2.443 178.590 176.094 0.088 0.000 1.058 134 V CA 1.810 64.232 62.300 0.203 0.000 1.064 134 V CB -1.278 30.679 31.823 0.224 0.000 0.675 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.482 124.336 122.820 0.056 0.000 1.902 135 A HA 0.070 4.397 4.320 0.011 0.000 0.217 135 A C 2.417 179.991 177.584 -0.017 0.000 1.181 135 A CA 1.958 54.009 52.037 0.023 0.000 0.623 135 A CB -1.542 17.471 19.000 0.021 0.000 0.818 135 A HN 0.699 nan 8.150 nan 0.000 0.443 136 G N -0.549 108.225 108.800 -0.043 0.000 2.418 136 G HA2 -0.129 3.837 3.960 0.011 0.000 0.217 136 G HA3 -0.129 3.837 3.960 0.011 0.000 0.217 136 G C 1.507 176.336 174.900 -0.118 0.000 1.158 136 G CA 1.296 46.346 45.100 -0.083 0.000 0.771 136 G HN 0.322 nan 8.290 nan 0.000 0.545 137 V N 1.458 121.278 119.914 -0.156 0.000 2.358 137 V HA -0.098 4.028 4.120 0.011 0.000 0.246 137 V C 3.303 179.185 176.094 -0.354 0.000 1.047 137 V CA 1.944 64.040 62.300 -0.340 0.000 1.035 137 V CB -0.756 30.845 31.823 -0.370 0.000 0.658 137 V HN 0.481 nan 8.190 nan 0.000 0.452 138 A N 0.377 123.099 122.820 -0.163 0.000 1.902 138 A HA -0.271 4.055 4.320 0.011 0.000 0.217 138 A C 2.229 179.783 177.584 -0.049 0.000 1.181 138 A CA 2.011 54.001 52.037 -0.079 0.000 0.623 138 A CB -0.816 18.219 19.000 0.059 0.000 0.818 138 A HN 0.616 nan 8.150 nan 0.000 0.443 139 N N 0.477 119.153 118.700 -0.040 0.000 2.120 139 N HA -0.152 4.595 4.740 0.011 0.000 0.188 139 N C 1.913 177.428 175.510 0.008 0.000 1.024 139 N CA 1.556 54.605 53.050 -0.003 0.000 0.852 139 N CB -0.230 38.250 38.487 -0.012 0.000 1.003 139 N HN 0.363 nan 8.380 nan 0.000 0.424 140 A N 1.570 124.355 122.820 -0.059 0.000 1.877 140 A HA -0.035 4.291 4.320 0.011 0.000 0.216 140 A C 2.412 179.999 177.584 0.005 0.000 1.186 140 A CA 0.779 52.808 52.037 -0.013 0.000 0.620 140 A CB -0.728 18.279 19.000 0.012 0.000 0.822 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 L N -0.938 120.154 121.223 -0.217 0.000 2.275 141 L HA -0.125 4.221 4.340 0.011 0.000 0.215 141 L C 2.755 179.679 176.870 0.091 0.000 1.119 141 L CA 0.783 55.446 54.840 -0.296 0.000 0.790 141 L CB -0.260 41.122 42.059 -1.128 0.000 0.919 141 L HN 0.453 nan 8.230 nan 0.000 0.443 142 A N -1.892 121.005 122.820 0.128 0.000 2.178 142 A HA -0.145 4.181 4.320 0.011 0.000 0.211 142 A C 2.129 179.881 177.584 0.281 0.000 1.157 142 A CA 0.325 52.439 52.037 0.127 0.000 0.780 142 A CB -0.665 18.334 19.000 -0.001 0.000 0.828 142 A HN 0.431 nan 8.150 nan 0.000 0.476 143 H N 0.222 119.395 119.070 0.171 0.000 2.423 143 H HA -0.006 4.557 4.556 0.010 0.000 0.297 143 H C 0.675 176.119 175.328 0.193 0.000 1.075 143 H CA 1.271 57.406 56.048 0.145 0.000 1.342 143 H CB 0.252 30.068 29.762 0.089 0.000 1.395 143 H HN 0.186 nan 8.280 nan 0.000 0.530 144 K N 0.567 121.083 120.400 0.192 0.000 2.417 144 K HA 0.016 4.342 4.320 0.011 0.000 0.196 144 K C -0.313 176.401 176.600 0.190 0.000 1.023 144 K CA -0.174 56.174 56.287 0.102 0.000 1.122 144 K CB -0.335 32.235 32.500 0.116 0.000 0.850 144 K HN 0.310 nan 8.250 nan 0.000 0.521 145 Y N 1.362 121.719 120.300 0.095 0.000 2.480 145 Y HA -0.044 4.514 4.550 0.012 0.000 0.338 145 Y C 1.201 177.181 175.900 0.133 0.000 1.220 145 Y CA 0.243 58.406 58.100 0.105 0.000 1.430 145 Y CB 0.492 38.990 38.460 0.063 0.000 1.311 145 Y HN 0.295 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.111 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496