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 1j5u_1_A DATA FIRST_RESID 4 DATA SEQUENCE HHHXRKPIEH TADIAYEISG NSYEELLEEA RNILLEEEGI VLDTEEKEKX DATA SEQUENCE YPLEETEDAF FDTVNDWILE ISKGWAPWRI KREGNELKVT FRKIRKKEGT DATA SEQUENCE EIKALTYHLL KFERDGDVLK TKVVFDT 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.962 175.328 -0.609 0.000 0.993 4 H CA 0.000 55.832 56.048 -0.359 0.000 1.023 4 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 5 H N -0.132 119.046 119.070 0.181 0.000 2.990 5 H HA 0.570 5.128 4.556 0.003 0.000 0.343 5 H C -0.536 174.898 175.328 0.177 0.000 1.270 5 H CA -0.738 55.380 56.048 0.116 0.000 1.118 5 H CB 1.755 31.513 29.762 -0.006 0.000 1.861 5 H HN 0.923 nan 8.280 nan 0.000 0.544 9 K N 3.141 123.555 120.400 0.023 0.000 2.477 9 K HA 0.577 4.899 4.320 0.003 0.000 0.255 9 K C -2.367 174.233 176.600 0.001 0.000 0.952 9 K CA -1.855 54.438 56.287 0.009 0.000 0.826 9 K CB 1.685 34.190 32.500 0.008 0.000 1.331 9 K HN 0.669 nan 8.250 nan 0.000 0.437 10 P HA 0.309 nan 4.420 nan 0.000 0.275 10 P C -0.479 176.794 177.300 -0.046 0.000 1.228 10 P CA -0.516 62.575 63.100 -0.015 0.000 0.786 10 P CB 0.264 31.958 31.700 -0.009 0.000 0.927 11 I N -1.441 119.081 120.570 -0.081 0.000 2.392 11 I HA 0.465 4.637 4.170 0.003 0.000 0.295 11 I C 0.118 176.068 176.117 -0.278 0.000 0.985 11 I CA -0.759 60.424 61.300 -0.194 0.000 1.221 11 I CB 0.903 38.746 38.000 -0.262 0.000 1.366 11 I HN 0.230 nan 8.210 nan 0.000 0.467 12 E N 4.653 124.684 120.200 -0.281 0.000 2.191 12 E HA 0.494 4.846 4.350 0.003 0.000 0.278 12 E C -1.006 175.424 176.600 -0.283 0.000 0.972 12 E CA -0.724 55.561 56.400 -0.192 0.000 0.804 12 E CB 1.278 30.939 29.700 -0.066 0.000 1.110 12 E HN 0.570 nan 8.360 nan 0.000 0.394 13 H N 0.373 119.469 119.070 0.042 0.000 2.821 13 H HA 0.194 4.752 4.556 0.003 0.000 0.373 13 H C 0.363 175.735 175.328 0.074 0.000 1.165 13 H CA -0.467 55.605 56.048 0.041 0.000 1.154 13 H CB 2.116 31.890 29.762 0.019 0.000 1.765 13 H HN 0.606 nan 8.280 nan 0.000 0.549 14 T N -1.932 112.768 114.554 0.244 0.000 3.014 14 T HA 0.282 4.635 4.350 0.003 0.000 0.250 14 T C 1.005 175.849 174.700 0.241 0.000 1.060 14 T CA 0.067 62.318 62.100 0.253 0.000 1.040 14 T CB 0.281 69.346 68.868 0.328 0.000 0.971 14 T HN 0.528 nan 8.240 nan 0.000 0.497 15 A N 1.666 124.545 122.820 0.098 0.000 2.774 15 A HA 0.470 4.792 4.320 0.003 0.000 0.326 15 A C 0.581 178.162 177.584 -0.006 0.000 1.478 15 A CA -0.633 51.394 52.037 -0.018 0.000 1.099 15 A CB -0.008 18.800 19.000 -0.320 0.000 1.148 15 A HN 0.222 nan 8.150 nan 0.000 0.519 16 D N 1.109 121.565 120.400 0.093 0.000 2.369 16 D HA 0.144 4.786 4.640 0.003 0.000 0.231 16 D C 0.798 177.140 176.300 0.068 0.000 0.967 16 D CA 1.125 55.172 54.000 0.079 0.000 0.905 16 D CB 0.372 41.251 40.800 0.131 0.000 1.044 16 D HN 0.736 nan 8.370 nan 0.000 0.487 17 I N -1.944 118.715 120.570 0.147 0.000 2.730 17 I HA 0.738 4.910 4.170 0.003 0.000 0.298 17 I C -1.401 174.841 176.117 0.209 0.000 1.089 17 I CA -1.154 60.221 61.300 0.124 0.000 1.041 17 I CB 2.660 40.751 38.000 0.152 0.000 1.235 17 I HN -0.212 nan 8.210 nan 0.000 0.423 18 A N 4.334 127.175 122.820 0.035 0.000 2.414 18 A HA 0.887 5.209 4.320 0.003 0.000 0.306 18 A C -1.872 175.669 177.584 -0.072 0.000 1.054 18 A CA -0.433 51.668 52.037 0.106 0.000 0.724 18 A CB 1.366 20.390 19.000 0.041 0.000 1.267 18 A HN 0.713 nan 8.150 nan 0.000 0.418 19 Y N -0.374 120.031 120.300 0.174 0.000 2.581 19 Y HA 0.621 5.173 4.550 0.003 0.000 0.345 19 Y C -0.106 175.863 175.900 0.115 0.000 1.036 19 Y CA -0.838 57.348 58.100 0.143 0.000 1.042 19 Y CB 2.086 40.656 38.460 0.183 0.000 1.289 19 Y HN 0.730 nan 8.280 nan 0.000 0.471 20 E N 2.860 123.209 120.200 0.249 0.000 2.133 20 E HA 0.556 4.908 4.350 0.003 0.000 0.274 20 E C -1.286 175.415 176.600 0.167 0.000 0.930 20 E CA -0.481 56.016 56.400 0.161 0.000 0.770 20 E CB 0.594 30.355 29.700 0.101 0.000 1.104 20 E HN 0.544 nan 8.360 nan 0.000 0.403 21 I N 1.432 122.086 120.570 0.139 0.000 2.562 21 I HA 0.775 4.947 4.170 0.003 0.000 0.301 21 I C -0.561 175.591 176.117 0.058 0.000 1.003 21 I CA -0.811 60.554 61.300 0.108 0.000 1.127 21 I CB 2.048 40.122 38.000 0.124 0.000 1.304 21 I HN 0.484 nan 8.210 nan 0.000 0.446 22 S N 2.774 118.497 115.700 0.039 0.000 2.556 22 S HA 1.009 5.481 4.470 0.003 0.000 0.271 22 S C -0.464 174.135 174.600 -0.002 0.000 1.135 22 S CA -0.314 57.894 58.200 0.013 0.000 0.858 22 S CB 1.794 65.007 63.200 0.021 0.000 1.114 22 S HN 1.396 nan 8.310 nan 0.000 0.468 23 G N 0.443 109.231 108.800 -0.021 0.000 2.489 23 G HA2 0.420 4.382 3.960 0.003 0.000 0.305 23 G HA3 0.420 4.382 3.960 0.003 0.000 0.305 23 G C -0.959 173.922 174.900 -0.033 0.000 1.311 23 G CA -0.830 44.254 45.100 -0.026 0.000 0.813 23 G HN 0.639 nan 8.290 nan 0.000 0.480 24 N N -0.612 118.070 118.700 -0.029 0.000 2.236 24 N HA 0.328 5.070 4.740 0.003 0.000 0.196 24 N C 0.213 175.704 175.510 -0.031 0.000 1.114 24 N CA 0.504 53.538 53.050 -0.026 0.000 0.859 24 N CB 0.666 39.143 38.487 -0.016 0.000 0.982 24 N HN 0.664 nan 8.380 nan 0.000 0.493 25 S N -1.928 113.746 115.700 -0.042 0.000 2.611 25 S HA 0.099 4.572 4.470 0.003 0.000 0.268 25 S C 0.113 174.684 174.600 -0.047 0.000 1.156 25 S CA -0.895 57.288 58.200 -0.028 0.000 0.817 25 S CB 0.601 63.804 63.200 0.005 0.000 1.122 25 S HN 0.095 nan 8.310 nan 0.000 0.466 26 Y N 1.013 121.220 120.300 -0.156 0.000 2.165 26 Y HA -0.059 4.507 4.550 0.026 0.000 0.286 26 Y C 2.316 178.194 175.900 -0.037 0.000 1.155 26 Y CA 2.461 60.450 58.100 -0.185 0.000 1.164 26 Y CB -0.208 38.170 38.460 -0.138 0.000 0.978 26 Y HN 0.955 nan 8.280 nan 0.000 0.513 27 E N 0.054 120.257 120.200 0.005 0.000 2.077 27 E HA -0.235 4.117 4.350 0.003 0.000 0.193 27 E C 1.920 178.479 176.600 -0.069 0.000 0.989 27 E CA 1.594 57.971 56.400 -0.038 0.000 0.800 27 E CB -0.138 29.587 29.700 0.043 0.000 0.746 27 E HN 0.680 nan 8.360 nan 0.000 0.452 28 E N 0.205 120.372 120.200 -0.055 0.000 2.204 28 E HA -0.136 4.216 4.350 0.003 0.000 0.194 28 E C 2.229 178.809 176.600 -0.034 0.000 0.989 28 E CA 0.585 56.959 56.400 -0.042 0.000 0.824 28 E CB 0.044 29.723 29.700 -0.036 0.000 0.756 28 E HN 0.375 nan 8.360 nan 0.000 0.477 29 L N 0.523 121.701 121.223 -0.075 0.000 2.093 29 L HA -0.161 4.181 4.340 0.003 0.000 0.208 29 L C 2.411 179.383 176.870 0.171 0.000 1.085 29 L CA 0.797 55.633 54.840 -0.007 0.000 0.755 29 L CB -0.323 41.630 42.059 -0.178 0.000 0.904 29 L HN 0.179 nan 8.230 nan 0.000 0.435 30 L N -0.419 120.838 121.223 0.056 0.000 2.141 30 L HA -0.181 4.161 4.340 0.003 0.000 0.209 30 L C 2.472 179.451 176.870 0.181 0.000 1.094 30 L CA 1.113 55.986 54.840 0.055 0.000 0.763 30 L CB -0.327 41.672 42.059 -0.101 0.000 0.908 30 L HN 0.278 nan 8.230 nan 0.000 0.437 31 E N -0.370 119.872 120.200 0.070 0.000 2.077 31 E HA -0.208 4.144 4.350 0.003 0.000 0.193 31 E C 2.100 178.717 176.600 0.028 0.000 0.989 31 E CA 0.879 57.286 56.400 0.011 0.000 0.800 31 E CB 0.093 29.770 29.700 -0.038 0.000 0.746 31 E HN 0.344 nan 8.360 nan 0.000 0.452 32 E N 0.321 120.555 120.200 0.056 0.000 2.150 32 E HA -0.121 4.232 4.350 0.003 0.000 0.193 32 E C 1.996 178.645 176.600 0.081 0.000 0.985 32 E CA 0.886 57.318 56.400 0.054 0.000 0.814 32 E CB -0.171 29.568 29.700 0.064 0.000 0.752 32 E HN 0.240 nan 8.360 nan 0.000 0.466 33 A N 1.636 124.563 122.820 0.179 0.000 1.902 33 A HA -0.199 4.123 4.320 0.003 0.000 0.217 33 A C 2.234 179.927 177.584 0.182 0.000 1.181 33 A CA 1.657 53.822 52.037 0.213 0.000 0.623 33 A CB -0.486 18.584 19.000 0.116 0.000 0.818 33 A HN 0.150 nan 8.150 nan 0.000 0.443 34 R N -0.140 120.500 120.500 0.233 0.000 2.080 34 R HA -0.197 4.145 4.340 0.003 0.000 0.236 34 R C 1.758 178.026 176.300 -0.053 0.000 1.137 34 R CA 1.953 58.067 56.100 0.022 0.000 0.943 34 R CB -0.484 29.681 30.300 -0.225 0.000 0.846 34 R HN 0.499 nan 8.270 nan 0.000 0.431 35 N N 0.943 119.612 118.700 -0.051 0.000 2.094 35 N HA -0.188 4.554 4.740 0.003 0.000 0.191 35 N C 1.914 177.357 175.510 -0.113 0.000 1.023 35 N CA 1.687 54.697 53.050 -0.068 0.000 0.857 35 N CB -0.330 38.127 38.487 -0.049 0.000 1.013 35 N HN 0.343 nan 8.380 nan 0.000 0.426 36 I N 0.879 121.341 120.570 -0.181 0.000 2.179 36 I HA -0.250 3.922 4.170 0.003 0.000 0.242 36 I C 2.105 178.035 176.117 -0.312 0.000 1.088 36 I CA 0.861 61.937 61.300 -0.373 0.000 1.357 36 I CB -0.278 37.339 38.000 -0.638 0.000 1.051 36 I HN 0.077 nan 8.210 nan 0.000 0.409 37 L N 0.196 121.280 121.223 -0.231 0.000 2.012 37 L HA -0.252 4.090 4.340 0.003 0.000 0.210 37 L C 2.564 179.371 176.870 -0.105 0.000 1.073 37 L CA 1.502 56.240 54.840 -0.170 0.000 0.748 37 L CB -0.609 41.424 42.059 -0.043 0.000 0.891 37 L HN 0.285 nan 8.230 nan 0.000 0.431 38 L N -0.542 120.633 121.223 -0.079 0.000 2.056 38 L HA -0.209 4.133 4.340 0.003 0.000 0.207 38 L C 2.681 179.523 176.870 -0.047 0.000 1.078 38 L CA 1.442 56.252 54.840 -0.050 0.000 0.749 38 L CB -0.562 41.477 42.059 -0.034 0.000 0.901 38 L HN 0.374 nan 8.230 nan 0.000 0.433 39 E N 0.558 120.723 120.200 -0.058 0.000 2.047 39 E HA -0.282 4.071 4.350 0.003 0.000 0.191 39 E C 2.057 178.640 176.600 -0.028 0.000 0.987 39 E CA 1.348 57.727 56.400 -0.035 0.000 0.799 39 E CB 0.087 29.770 29.700 -0.029 0.000 0.752 39 E HN 0.308 nan 8.360 nan 0.000 0.449 40 E N 1.012 121.180 120.200 -0.055 0.000 2.110 40 E HA -0.177 4.175 4.350 0.003 0.000 0.193 40 E C 1.532 178.113 176.600 -0.031 0.000 0.988 40 E CA 1.589 57.971 56.400 -0.030 0.000 0.804 40 E CB -0.002 29.649 29.700 -0.081 0.000 0.745 40 E HN 0.366 nan 8.360 nan 0.000 0.458 41 E N -0.979 119.193 120.200 -0.047 0.000 2.489 41 E HA 0.103 4.455 4.350 0.003 0.000 0.193 41 E C 0.645 177.231 176.600 -0.023 0.000 1.057 41 E CA 0.365 56.746 56.400 -0.031 0.000 0.866 41 E CB 0.136 29.816 29.700 -0.033 0.000 0.916 41 E HN 0.388 nan 8.360 nan 0.000 0.500 42 G N 2.569 111.355 108.800 -0.022 0.000 2.305 42 G HA2 -0.296 3.666 3.960 0.003 0.000 0.287 42 G HA3 -0.296 3.666 3.960 0.003 0.000 0.287 42 G C 0.204 175.090 174.900 -0.024 0.000 1.036 42 G CA 0.091 45.180 45.100 -0.018 0.000 0.887 42 G HN 0.240 nan 8.290 nan 0.000 0.505 43 I N -0.237 120.316 120.570 -0.027 0.000 2.618 43 I HA 0.228 4.400 4.170 0.003 0.000 0.284 43 I C 0.770 176.864 176.117 -0.038 0.000 1.146 43 I CA -0.148 61.132 61.300 -0.033 0.000 1.425 43 I CB 1.047 39.030 38.000 -0.028 0.000 1.383 43 I HN -0.070 nan 8.210 nan 0.000 0.562 44 V N 7.660 127.544 119.914 -0.051 0.000 2.459 44 V HA 0.409 4.531 4.120 0.003 0.000 0.295 44 V C 0.092 176.134 176.094 -0.086 0.000 1.029 44 V CA -0.665 61.599 62.300 -0.060 0.000 0.874 44 V CB 1.666 33.456 31.823 -0.056 0.000 0.985 44 V HN 0.454 nan 8.190 nan 0.000 0.438 45 L N 3.510 124.670 121.223 -0.106 0.000 2.343 45 L HA 0.579 4.922 4.340 0.003 0.000 0.275 45 L C 0.071 176.840 176.870 -0.169 0.000 1.056 45 L CA -0.533 54.215 54.840 -0.153 0.000 0.804 45 L CB 1.304 43.235 42.059 -0.213 0.000 1.203 45 L HN 0.552 nan 8.230 nan 0.000 0.440 46 D N -0.349 119.941 120.400 -0.184 0.000 2.511 46 D HA 0.192 4.834 4.640 0.003 0.000 0.276 46 D C 1.012 177.192 176.300 -0.199 0.000 1.220 46 D CA 0.079 53.977 54.000 -0.171 0.000 1.077 46 D CB 1.413 42.110 40.800 -0.172 0.000 1.126 46 D HN 0.667 nan 8.370 nan 0.000 0.583 47 T N -3.147 111.311 114.554 -0.160 0.000 3.040 47 T HA 0.025 4.377 4.350 0.003 0.000 0.252 47 T C 0.780 175.414 174.700 -0.111 0.000 1.064 47 T CA -0.041 61.958 62.100 -0.167 0.000 1.110 47 T CB 0.119 68.918 68.868 -0.117 0.000 0.921 47 T HN 0.340 nan 8.240 nan 0.000 0.480 48 E N 1.558 121.729 120.200 -0.047 0.000 2.452 48 E HA 0.062 4.414 4.350 0.003 0.000 0.261 48 E C -0.549 176.179 176.600 0.212 0.000 0.987 48 E CA 0.223 56.667 56.400 0.073 0.000 0.926 48 E CB 0.436 30.191 29.700 0.093 0.000 0.934 48 E HN 0.540 nan 8.360 nan 0.000 0.452 49 E N 2.999 123.335 120.200 0.226 0.000 2.281 49 E HA 0.458 4.810 4.350 0.003 0.000 0.262 49 E C -0.852 175.832 176.600 0.140 0.000 0.933 49 E CA -0.977 55.573 56.400 0.249 0.000 0.809 49 E CB 1.975 31.766 29.700 0.152 0.000 1.242 49 E HN 0.363 nan 8.360 nan 0.000 0.418 50 K N 1.140 121.563 120.400 0.038 0.000 2.562 50 K HA 0.308 4.631 4.320 0.003 0.000 0.267 50 K C -1.696 174.922 176.600 0.029 0.000 0.938 50 K CA -0.453 55.698 56.287 -0.227 0.000 0.840 50 K CB 1.783 33.690 32.500 -0.989 0.000 1.390 50 K HN 0.477 nan 8.250 nan 0.000 0.428 51 E N 2.290 122.494 120.200 0.007 0.000 2.317 51 E HA 0.455 4.807 4.350 0.003 0.000 0.270 51 E C -1.265 175.389 176.600 0.090 0.000 0.885 51 E CA -1.053 55.432 56.400 0.142 0.000 0.760 51 E CB 2.687 32.443 29.700 0.094 0.000 1.227 51 E HN 0.420 nan 8.360 nan 0.000 0.434 55 P HA 0.133 nan 4.420 nan 0.000 0.276 55 P C -0.586 176.821 177.300 0.177 0.000 1.230 55 P CA -0.184 63.013 63.100 0.161 0.000 0.776 55 P CB 1.483 33.252 31.700 0.116 0.000 0.888 56 L N 3.331 124.630 121.223 0.126 0.000 2.389 56 L HA 0.279 4.621 4.340 0.003 0.000 0.265 56 L C 0.186 177.023 176.870 -0.056 0.000 1.167 56 L CA 0.148 55.052 54.840 0.106 0.000 1.045 56 L CB -0.960 41.167 42.059 0.113 0.000 1.351 56 L HN 0.388 nan 8.230 nan 0.000 0.419 57 E N 2.766 122.858 120.200 -0.180 0.000 2.182 57 E HA 0.206 4.558 4.350 0.003 0.000 0.258 57 E C -0.680 175.566 176.600 -0.591 0.000 0.879 57 E CA -0.392 55.867 56.400 -0.235 0.000 0.754 57 E CB 0.854 30.509 29.700 -0.074 0.000 1.162 57 E HN 0.537 nan 8.360 nan 0.000 0.419 58 E N 3.260 123.126 120.200 -0.557 0.000 2.467 58 E HA 0.053 4.405 4.350 0.003 0.000 0.321 58 E C -0.346 176.226 176.600 -0.047 0.000 1.388 58 E CA 0.080 56.109 56.400 -0.619 0.000 1.508 58 E CB 0.112 29.617 29.700 -0.325 0.000 1.250 58 E HN 0.422 nan 8.360 nan 0.000 0.500 59 T N -2.954 111.654 114.554 0.089 0.000 2.906 59 T HA 0.276 4.628 4.350 0.003 0.000 0.295 59 T C 0.774 175.670 174.700 0.326 0.000 1.075 59 T CA -0.932 61.310 62.100 0.237 0.000 1.005 59 T CB 1.715 70.637 68.868 0.091 0.000 1.136 59 T HN -0.088 nan 8.240 nan 0.000 0.498 60 E N 0.512 120.692 120.200 -0.034 0.000 2.150 60 E HA -0.066 4.286 4.350 0.003 0.000 0.193 60 E C 1.419 178.132 176.600 0.189 0.000 0.985 60 E CA 1.215 57.505 56.400 -0.183 0.000 0.814 60 E CB -0.113 29.396 29.700 -0.318 0.000 0.752 60 E HN 0.630 nan 8.360 nan 0.000 0.466 61 D N 0.128 120.647 120.400 0.198 0.000 2.097 61 D HA -0.129 4.513 4.640 0.003 0.000 0.195 61 D C 1.866 178.331 176.300 0.275 0.000 0.989 61 D CA 1.532 55.682 54.000 0.251 0.000 0.827 61 D CB -0.325 40.562 40.800 0.145 0.000 0.966 61 D HN 0.213 nan 8.370 nan 0.000 0.456 62 A N 0.219 123.190 122.820 0.252 0.000 1.930 62 A HA -0.146 4.176 4.320 0.003 0.000 0.217 62 A C 2.127 179.899 177.584 0.312 0.000 1.175 62 A CA 0.858 53.045 52.037 0.251 0.000 0.627 62 A CB -0.972 18.146 19.000 0.196 0.000 0.815 62 A HN 0.242 nan 8.150 nan 0.000 0.443 63 F N -0.661 119.466 119.950 0.295 0.000 2.102 63 F HA -0.172 4.356 4.527 0.002 0.000 0.298 63 F C 1.960 177.732 175.800 -0.046 0.000 1.105 63 F CA 2.137 60.250 58.000 0.189 0.000 1.239 63 F CB -0.367 38.856 39.000 0.372 0.000 0.991 63 F HN 0.309 nan 8.300 nan 0.000 0.474 64 F N 1.462 121.420 119.950 0.014 0.000 2.069 64 F HA -0.261 4.268 4.527 0.004 0.000 0.298 64 F C 2.214 177.865 175.800 -0.248 0.000 1.113 64 F CA 2.249 60.103 58.000 -0.242 0.000 1.214 64 F CB -0.771 37.954 39.000 -0.459 0.000 0.978 64 F HN -0.053 nan 8.300 nan 0.000 0.474 65 D N -0.420 120.050 120.400 0.118 0.000 2.117 65 D HA -0.150 4.492 4.640 0.003 0.000 0.197 65 D C 2.315 178.495 176.300 -0.201 0.000 0.987 65 D CA 1.982 55.996 54.000 0.024 0.000 0.829 65 D CB -0.754 40.135 40.800 0.150 0.000 0.961 65 D HN 0.317 nan 8.370 nan 0.000 0.460 66 T N 0.419 114.762 114.554 -0.353 0.000 2.701 66 T HA -0.073 4.279 4.350 0.003 0.000 0.263 66 T C 2.271 176.209 174.700 -1.271 0.000 1.040 66 T CA 0.797 62.421 62.100 -0.795 0.000 1.147 66 T CB -0.350 67.980 68.868 -0.897 0.000 0.865 66 T HN -0.034 nan 8.240 nan 0.000 0.426 67 V N 2.583 121.761 119.914 -1.227 0.000 2.427 67 V HA -0.135 3.987 4.120 0.003 0.000 0.248 67 V C 2.397 178.175 176.094 -0.526 0.000 1.051 67 V CA 1.340 62.990 62.300 -1.083 0.000 1.048 67 V CB -0.570 30.715 31.823 -0.896 0.000 0.666 67 V HN 0.459 nan 8.190 nan 0.000 0.456 68 N N 0.102 118.487 118.700 -0.525 0.000 2.309 68 N HA -0.158 4.585 4.740 0.003 0.000 0.182 68 N C 1.622 177.051 175.510 -0.136 0.000 1.018 68 N CA 1.544 54.389 53.050 -0.342 0.000 0.876 68 N CB -0.191 37.978 38.487 -0.529 0.000 0.972 68 N HN 0.610 nan 8.380 nan 0.000 0.434 69 D N -0.410 119.915 120.400 -0.125 0.000 2.183 69 D HA -0.116 4.526 4.640 0.003 0.000 0.203 69 D C 1.512 177.980 176.300 0.280 0.000 0.969 69 D CA 0.764 54.822 54.000 0.096 0.000 0.842 69 D CB 0.073 41.018 40.800 0.242 0.000 0.957 69 D HN 0.135 nan 8.370 nan 0.000 0.484 70 W N 0.662 122.009 121.300 0.077 0.000 2.363 70 W HA 0.012 4.679 4.660 0.011 0.000 0.296 70 W C 2.132 178.731 176.519 0.132 0.000 1.212 70 W CA 0.243 57.703 57.345 0.190 0.000 1.260 70 W CB -1.049 28.446 29.460 0.059 0.000 1.131 70 W HN 0.125 nan 8.180 nan 0.000 0.530 71 I N -0.393 120.337 120.570 0.267 0.000 2.315 71 I HA -0.288 3.884 4.170 0.003 0.000 0.248 71 I C 2.393 178.590 176.117 0.134 0.000 1.117 71 I CA 0.836 62.233 61.300 0.161 0.000 1.404 71 I CB -0.655 37.397 38.000 0.086 0.000 1.071 71 I HN -0.128 nan 8.210 nan 0.000 0.419 72 L N 0.614 121.911 121.223 0.124 0.000 2.027 72 L HA -0.176 4.166 4.340 0.003 0.000 0.206 72 L C 2.437 179.374 176.870 0.112 0.000 1.074 72 L CA 1.926 56.824 54.840 0.097 0.000 0.745 72 L CB -0.732 41.375 42.059 0.080 0.000 0.898 72 L HN 0.129 nan 8.230 nan 0.000 0.433 73 E N -0.049 120.238 120.200 0.145 0.000 2.110 73 E HA -0.213 4.139 4.350 0.003 0.000 0.193 73 E C 2.367 179.077 176.600 0.183 0.000 0.988 73 E CA 1.679 58.146 56.400 0.112 0.000 0.804 73 E CB -0.319 29.359 29.700 -0.036 0.000 0.745 73 E HN 0.601 nan 8.360 nan 0.000 0.458 74 I N 1.462 122.147 120.570 0.193 0.000 2.226 74 I HA -0.272 3.900 4.170 0.003 0.000 0.245 74 I C 2.475 178.642 176.117 0.083 0.000 1.100 74 I CA 1.427 62.813 61.300 0.143 0.000 1.374 74 I CB -0.316 37.759 38.000 0.125 0.000 1.057 74 I HN 0.072 nan 8.210 nan 0.000 0.413 75 S N 0.396 116.144 115.700 0.081 0.000 2.469 75 S HA -0.140 4.332 4.470 0.003 0.000 0.238 75 S C 1.664 176.293 174.600 0.049 0.000 0.998 75 S CA 0.790 59.021 58.200 0.053 0.000 0.957 75 S CB -0.325 62.906 63.200 0.052 0.000 0.764 75 S HN 0.441 nan 8.310 nan 0.000 0.514 76 K N 0.477 120.927 120.400 0.084 0.000 2.374 76 K HA 0.313 4.635 4.320 0.003 0.000 0.196 76 K C 1.041 177.667 176.600 0.044 0.000 1.023 76 K CA 0.340 56.690 56.287 0.106 0.000 1.103 76 K CB 0.199 32.812 32.500 0.188 0.000 0.848 76 K HN 0.514 nan 8.250 nan 0.000 0.528 77 G N 0.992 109.767 108.800 -0.040 0.000 2.141 77 G HA2 -0.205 3.757 3.960 0.003 0.000 0.231 77 G HA3 -0.205 3.757 3.960 0.003 0.000 0.231 77 G C -0.789 173.852 174.900 -0.432 0.000 0.984 77 G CA -0.433 44.517 45.100 -0.249 0.000 0.660 77 G HN 0.233 nan 8.290 nan 0.000 0.525 78 W N 0.257 121.552 121.300 -0.008 0.000 2.600 78 W HA 0.760 5.422 4.660 0.004 0.000 0.325 78 W C 0.099 176.712 176.519 0.158 0.000 1.034 78 W CA -0.401 56.960 57.345 0.027 0.000 1.226 78 W CB 1.994 31.391 29.460 -0.104 0.000 1.379 78 W HN 0.584 nan 8.180 nan 0.000 0.466 79 A N 5.403 128.462 122.820 0.399 0.000 2.330 79 A HA 0.758 5.080 4.320 0.003 0.000 0.327 79 A C -2.457 175.253 177.584 0.209 0.000 1.155 79 A CA -1.904 50.302 52.037 0.282 0.000 0.803 79 A CB 0.780 19.837 19.000 0.096 0.000 1.208 79 A HN 0.358 nan 8.150 nan 0.000 0.477 80 P HA 0.002 nan 4.420 nan 0.000 0.267 80 P C -0.511 176.551 177.300 -0.396 0.000 1.205 80 P CA 0.346 62.909 63.100 -0.895 0.000 0.765 80 P CB 0.790 31.501 31.700 -1.649 0.000 0.828 81 W N 5.820 126.802 121.300 -0.529 0.000 3.772 81 W HA 0.226 4.888 4.660 0.005 0.000 0.224 81 W C -0.094 176.263 176.519 -0.271 0.000 1.009 81 W CA 0.496 57.662 57.345 -0.298 0.000 1.889 81 W CB 0.619 29.985 29.460 -0.156 0.000 0.909 81 W HN 0.086 nan 8.180 nan 0.000 0.794 82 R N 1.087 121.296 120.500 -0.485 0.000 2.807 82 R HA 0.561 4.903 4.340 0.003 0.000 0.276 82 R C -1.348 174.731 176.300 -0.368 0.000 0.979 82 R CA -0.806 54.928 56.100 -0.611 0.000 0.928 82 R CB 1.786 31.591 30.300 -0.825 0.000 1.191 82 R HN -0.009 nan 8.270 nan 0.000 0.471 83 I N 1.237 121.638 120.570 -0.282 0.000 2.499 83 I HA 0.376 4.548 4.170 0.003 0.000 0.288 83 I C -0.352 175.706 176.117 -0.097 0.000 1.048 83 I CA -0.646 60.566 61.300 -0.147 0.000 1.062 83 I CB 2.369 40.312 38.000 -0.094 0.000 1.238 83 I HN 0.234 nan 8.210 nan 0.000 0.426 84 K N 6.568 126.944 120.400 -0.039 0.000 2.507 84 K HA 0.461 4.783 4.320 0.003 0.000 0.252 84 K C -0.741 175.872 176.600 0.023 0.000 0.943 84 K CA -0.782 55.492 56.287 -0.022 0.000 0.808 84 K CB 2.042 34.523 32.500 -0.031 0.000 1.142 84 K HN 0.619 nan 8.250 nan 0.000 0.426 85 R N 2.878 123.394 120.500 0.027 0.000 2.543 85 R HA 0.064 4.406 4.340 0.003 0.000 0.277 85 R C -0.902 175.421 176.300 0.038 0.000 1.074 85 R CA 0.353 56.482 56.100 0.049 0.000 1.076 85 R CB 0.691 31.018 30.300 0.046 0.000 0.993 85 R HN 0.661 nan 8.270 nan 0.000 0.459 86 E N 2.989 123.218 120.200 0.048 0.000 2.502 86 E HA 0.239 4.591 4.350 0.003 0.000 0.261 86 E C -0.095 176.528 176.600 0.038 0.000 0.974 86 E CA 0.160 56.582 56.400 0.036 0.000 0.795 86 E CB 1.432 31.154 29.700 0.036 0.000 1.385 86 E HN 1.006 nan 8.360 nan 0.000 0.400 87 G N 3.845 112.663 108.800 0.030 0.000 2.561 87 G HA2 -0.383 3.580 3.960 0.003 0.000 0.289 87 G HA3 -0.383 3.580 3.960 0.003 0.000 0.289 87 G C 0.337 175.258 174.900 0.035 0.000 1.169 87 G CA 0.434 45.551 45.100 0.028 0.000 0.980 87 G HN 0.650 nan 8.290 nan 0.000 0.550 88 N N 2.169 120.890 118.700 0.035 0.000 2.376 88 N HA 0.300 5.042 4.740 0.003 0.000 0.249 88 N C 0.115 175.659 175.510 0.058 0.000 1.140 88 N CA 0.747 53.820 53.050 0.038 0.000 0.870 88 N CB 0.487 38.989 38.487 0.024 0.000 1.124 88 N HN 0.839 nan 8.380 nan 0.000 0.505 89 E N -0.179 120.065 120.200 0.073 0.000 2.429 89 E HA 0.503 4.855 4.350 0.003 0.000 0.276 89 E C -1.100 175.577 176.600 0.128 0.000 0.953 89 E CA -0.860 55.603 56.400 0.104 0.000 0.787 89 E CB 2.194 31.942 29.700 0.081 0.000 1.307 89 E HN 0.029 nan 8.360 nan 0.000 0.458 90 L N 1.636 122.969 121.223 0.184 0.000 2.356 90 L HA 0.453 4.795 4.340 0.003 0.000 0.277 90 L C -0.407 176.590 176.870 0.212 0.000 0.996 90 L CA -0.730 54.228 54.840 0.197 0.000 0.822 90 L CB 1.601 43.812 42.059 0.253 0.000 1.256 90 L HN 0.281 nan 8.230 nan 0.000 0.413 91 K N 3.346 123.827 120.400 0.137 0.000 2.253 91 K HA 0.499 4.821 4.320 0.003 0.000 0.277 91 K C -1.247 175.417 176.600 0.107 0.000 1.053 91 K CA -0.468 55.889 56.287 0.118 0.000 0.892 91 K CB 1.320 33.858 32.500 0.063 0.000 1.102 91 K HN 0.372 nan 8.250 nan 0.000 0.469 92 V N 4.229 124.242 119.914 0.166 0.000 2.370 92 V HA 0.193 4.316 4.120 0.003 0.000 0.279 92 V C -0.210 175.854 176.094 -0.051 0.000 1.029 92 V CA -0.649 61.651 62.300 -0.000 0.000 0.870 92 V CB 1.599 33.453 31.823 0.052 0.000 0.984 92 V HN 0.814 nan 8.190 nan 0.000 0.451 93 T N 6.313 120.798 114.554 -0.114 0.000 2.744 93 T HA 0.589 4.942 4.350 0.003 0.000 0.291 93 T C -0.446 174.264 174.700 0.017 0.000 0.957 93 T CA 0.037 62.181 62.100 0.074 0.000 1.002 93 T CB 0.244 69.229 68.868 0.195 0.000 0.919 93 T HN 0.274 nan 8.240 nan 0.000 0.468 94 F N 1.922 121.950 119.950 0.130 0.000 2.440 94 F HA 0.623 5.151 4.527 0.002 0.000 0.328 94 F C 1.066 177.029 175.800 0.272 0.000 1.070 94 F CA -1.077 57.027 58.000 0.174 0.000 1.011 94 F CB 1.256 40.351 39.000 0.158 0.000 1.226 94 F HN 0.208 nan 8.300 nan 0.000 0.491 95 R N 0.713 121.462 120.500 0.415 0.000 2.740 95 R HA 0.387 4.729 4.340 0.003 0.000 0.282 95 R C -0.999 175.389 176.300 0.147 0.000 0.969 95 R CA -1.395 54.818 56.100 0.189 0.000 0.918 95 R CB 2.044 32.206 30.300 -0.229 0.000 1.175 95 R HN 0.352 nan 8.270 nan 0.000 0.464 96 K N 2.206 122.544 120.400 -0.103 0.000 2.448 96 K HA 0.124 4.446 4.320 0.003 0.000 0.278 96 K C -0.448 175.961 176.600 -0.319 0.000 1.009 96 K CA 0.250 56.209 56.287 -0.546 0.000 0.995 96 K CB 0.317 32.432 32.500 -0.641 0.000 0.917 96 K HN 0.430 nan 8.250 nan 0.000 0.481 97 I N 5.790 126.166 120.570 -0.323 0.000 2.452 97 I HA 0.076 4.248 4.170 0.003 0.000 0.287 97 I C 1.619 177.621 176.117 -0.191 0.000 1.079 97 I CA -0.016 61.167 61.300 -0.196 0.000 1.387 97 I CB 1.012 38.922 38.000 -0.150 0.000 1.404 97 I HN 0.724 nan 8.210 nan 0.000 0.522 98 R N 6.757 127.168 120.500 -0.148 0.000 2.055 98 R HA 0.000 4.342 4.340 0.003 0.000 0.228 98 R C 0.073 176.312 176.300 -0.102 0.000 1.143 98 R CA 1.209 57.233 56.100 -0.126 0.000 0.945 98 R CB 0.348 30.584 30.300 -0.106 0.000 0.841 98 R HN 0.720 nan 8.270 nan 0.000 0.429 99 K N -0.788 119.562 120.400 -0.084 0.000 2.555 99 K HA 0.385 4.707 4.320 0.003 0.000 0.279 99 K C -1.614 174.954 176.600 -0.054 0.000 0.986 99 K CA -1.036 55.212 56.287 -0.066 0.000 0.880 99 K CB 1.969 34.437 32.500 -0.054 0.000 1.474 99 K HN -0.195 nan 8.250 nan 0.000 0.433 100 K N 0.943 121.318 120.400 -0.043 0.000 2.375 100 K HA 0.333 4.655 4.320 0.003 0.000 0.249 100 K C -1.374 175.211 176.600 -0.025 0.000 0.942 100 K CA -0.908 55.359 56.287 -0.033 0.000 0.806 100 K CB 2.249 34.732 32.500 -0.028 0.000 1.227 100 K HN 0.689 nan 8.250 nan 0.000 0.430 101 E N 0.841 121.029 120.200 -0.020 0.000 2.649 101 E HA 0.413 4.765 4.350 0.003 0.000 0.310 101 E C -0.492 176.102 176.600 -0.010 0.000 1.036 101 E CA -0.651 55.740 56.400 -0.014 0.000 0.772 101 E CB 1.662 31.354 29.700 -0.015 0.000 1.513 101 E HN 0.835 nan 8.360 nan 0.000 0.384 102 G N 0.719 109.515 108.800 -0.006 0.000 2.399 102 G HA2 0.171 4.133 3.960 0.003 0.000 0.256 102 G HA3 0.171 4.133 3.960 0.003 0.000 0.256 102 G C -1.073 173.828 174.900 0.002 0.000 1.236 102 G CA -0.744 44.355 45.100 -0.002 0.000 0.914 102 G HN 0.126 nan 8.290 nan 0.000 0.482 103 T N 1.908 116.464 114.554 0.004 0.000 2.743 103 T HA 0.519 4.871 4.350 0.003 0.000 0.293 103 T C -0.384 174.319 174.700 0.005 0.000 0.945 103 T CA -0.193 61.913 62.100 0.011 0.000 1.030 103 T CB 1.291 70.172 68.868 0.021 0.000 0.912 103 T HN 0.456 nan 8.240 nan 0.000 0.483 104 E N 2.662 122.870 120.200 0.012 0.000 2.351 104 E HA 0.212 4.564 4.350 0.003 0.000 0.266 104 E C -0.207 176.408 176.600 0.024 0.000 1.031 104 E CA 0.064 56.472 56.400 0.014 0.000 0.911 104 E CB 0.346 30.058 29.700 0.021 0.000 0.986 104 E HN 0.551 nan 8.360 nan 0.000 0.446 105 I N 3.821 124.399 120.570 0.013 0.000 2.325 105 I HA 0.060 4.232 4.170 0.003 0.000 0.291 105 I C 1.186 177.347 176.117 0.072 0.000 1.019 105 I CA -0.253 61.069 61.300 0.036 0.000 1.302 105 I CB 1.084 39.055 38.000 -0.048 0.000 1.401 105 I HN 0.515 nan 8.210 nan 0.000 0.485 106 K N 4.828 125.288 120.400 0.101 0.000 2.186 106 K HA 0.323 4.645 4.320 0.003 0.000 0.202 106 K C 0.372 177.026 176.600 0.090 0.000 1.052 106 K CA 0.450 56.790 56.287 0.090 0.000 0.965 106 K CB 0.289 32.843 32.500 0.090 0.000 0.746 106 K HN 0.736 nan 8.250 nan 0.000 0.457 107 A N 0.551 123.451 122.820 0.134 0.000 2.569 107 A HA 0.395 4.717 4.320 0.003 0.000 0.292 107 A C -2.209 175.444 177.584 0.115 0.000 1.032 107 A CA -0.950 51.129 52.037 0.071 0.000 0.669 107 A CB 0.681 19.690 19.000 0.014 0.000 1.290 107 A HN 0.060 nan 8.150 nan 0.000 0.422 108 L N 1.675 122.822 121.223 -0.125 0.000 2.292 108 L HA 0.734 5.076 4.340 0.003 0.000 0.284 108 L C 0.763 177.461 176.870 -0.286 0.000 1.065 108 L CA 0.732 55.341 54.840 -0.385 0.000 0.806 108 L CB 1.216 42.957 42.059 -0.530 0.000 1.175 108 L HN 1.117 nan 8.230 nan 0.000 0.431 109 T N 0.990 115.458 114.554 -0.143 0.000 2.884 109 T HA 0.287 4.639 4.350 0.003 0.000 0.277 109 T C 0.713 175.418 174.700 0.008 0.000 0.976 109 T CA 0.009 62.131 62.100 0.037 0.000 0.956 109 T CB 0.426 69.323 68.868 0.048 0.000 1.113 109 T HN 0.511 nan 8.240 nan 0.000 0.554 110 Y N -0.948 119.328 120.300 -0.041 0.000 2.466 110 Y HA 0.160 4.708 4.550 -0.004 0.000 0.272 110 Y C 1.153 176.977 175.900 -0.127 0.000 1.169 110 Y CA -0.409 57.621 58.100 -0.116 0.000 1.285 110 Y CB -0.050 38.247 38.460 -0.271 0.000 1.078 110 Y HN 0.590 nan 8.280 nan 0.000 0.523 111 H N 1.889 121.029 119.070 0.118 0.000 3.107 111 H HA -0.016 4.543 4.556 0.005 0.000 0.301 111 H C 1.137 176.481 175.328 0.027 0.000 0.981 111 H CA 0.683 56.767 56.048 0.060 0.000 1.443 111 H CB 0.248 30.037 29.762 0.044 0.000 1.479 111 H HN 0.381 nan 8.280 nan 0.000 0.564 112 L N 0.741 122.047 121.223 0.139 0.000 4.555 112 L HA -0.296 4.046 4.340 0.003 0.000 0.431 112 L C 0.306 177.187 176.870 0.019 0.000 1.136 112 L CA 0.059 54.938 54.840 0.065 0.000 0.972 112 L CB -1.078 41.018 42.059 0.062 0.000 1.999 112 L HN 0.344 nan 8.230 nan 0.000 0.900 113 L N 2.046 123.275 121.223 0.009 0.000 2.407 113 L HA 0.388 4.730 4.340 0.003 0.000 0.282 113 L C 0.348 177.126 176.870 -0.153 0.000 1.110 113 L CA 0.910 55.702 54.840 -0.080 0.000 0.863 113 L CB 0.357 42.387 42.059 -0.047 0.000 1.207 113 L HN 0.149 nan 8.230 nan 0.000 0.454 114 K N 5.141 125.422 120.400 -0.199 0.000 2.635 114 K HA 0.248 4.571 4.320 0.003 0.000 0.266 114 K C -1.531 175.017 176.600 -0.087 0.000 1.033 114 K CA -0.560 55.613 56.287 -0.190 0.000 0.919 114 K CB 0.629 33.086 32.500 -0.072 0.000 1.289 114 K HN 0.197 nan 8.250 nan 0.000 0.463 115 F N 2.695 122.613 119.950 -0.053 0.000 2.495 115 F HA 0.224 4.737 4.527 -0.024 0.000 0.365 115 F C 0.635 176.417 175.800 -0.030 0.000 1.090 115 F CA 0.068 58.033 58.000 -0.058 0.000 1.235 115 F CB 0.624 39.598 39.000 -0.044 0.000 1.119 115 F HN 0.364 nan 8.300 nan 0.000 0.562 116 E N 3.037 123.338 120.200 0.169 0.000 2.248 116 E HA 0.455 4.807 4.350 0.003 0.000 0.267 116 E C -0.687 175.948 176.600 0.058 0.000 0.877 116 E CA -1.051 55.402 56.400 0.088 0.000 0.759 116 E CB 2.334 32.069 29.700 0.058 0.000 1.182 116 E HN 0.466 nan 8.360 nan 0.000 0.418 117 R N 1.645 122.170 120.500 0.041 0.000 2.407 117 R HA 0.299 4.641 4.340 0.003 0.000 0.303 117 R C -0.881 175.428 176.300 0.016 0.000 0.981 117 R CA -0.542 55.570 56.100 0.021 0.000 0.905 117 R CB 0.935 31.245 30.300 0.017 0.000 1.099 117 R HN 0.379 nan 8.270 nan 0.000 0.459 118 D N 2.423 122.829 120.400 0.010 0.000 2.330 118 D HA 0.233 4.875 4.640 0.003 0.000 0.249 118 D C 0.628 176.931 176.300 0.005 0.000 1.306 118 D CA 0.513 54.518 54.000 0.009 0.000 0.956 118 D CB 0.918 41.725 40.800 0.011 0.000 1.261 118 D HN 0.721 nan 8.370 nan 0.000 0.544 119 G N 4.452 113.254 108.800 0.004 0.000 2.565 119 G HA2 -0.373 3.589 3.960 0.003 0.000 0.295 119 G HA3 -0.373 3.589 3.960 0.003 0.000 0.295 119 G C 0.735 175.634 174.900 -0.000 0.000 1.165 119 G CA 0.575 45.676 45.100 0.002 0.000 0.977 119 G HN 0.490 nan 8.290 nan 0.000 0.546 120 D N 0.338 120.737 120.400 -0.002 0.000 2.355 120 D HA 0.321 4.963 4.640 0.003 0.000 0.218 120 D C 1.046 177.341 176.300 -0.008 0.000 1.004 120 D CA 0.682 54.679 54.000 -0.005 0.000 0.880 120 D CB 0.355 41.153 40.800 -0.004 0.000 0.911 120 D HN 0.405 nan 8.370 nan 0.000 0.528 121 V N 1.620 121.531 119.914 -0.006 0.000 2.465 121 V HA 0.266 4.388 4.120 0.003 0.000 0.279 121 V C -0.222 175.863 176.094 -0.014 0.000 1.045 121 V CA -0.878 61.416 62.300 -0.009 0.000 0.938 121 V CB 1.629 33.452 31.823 -0.001 0.000 0.986 121 V HN -0.024 nan 8.190 nan 0.000 0.467 122 L N 6.731 127.935 121.223 -0.032 0.000 2.296 122 L HA 0.702 5.044 4.340 0.003 0.000 0.286 122 L C -0.218 176.625 176.870 -0.044 0.000 1.023 122 L CA 0.051 54.859 54.840 -0.054 0.000 0.812 122 L CB 1.100 43.088 42.059 -0.120 0.000 1.223 122 L HN 0.858 nan 8.230 nan 0.000 0.421 123 K N 2.070 122.470 120.400 -0.000 0.000 2.533 123 K HA 0.877 5.199 4.320 0.003 0.000 0.272 123 K C -1.276 175.377 176.600 0.087 0.000 0.985 123 K CA -0.853 55.451 56.287 0.028 0.000 0.876 123 K CB 2.192 34.711 32.500 0.031 0.000 1.452 123 K HN 0.469 nan 8.250 nan 0.000 0.439 124 T N -0.355 114.248 114.554 0.081 0.000 2.827 124 T HA 0.264 4.616 4.350 0.003 0.000 0.328 124 T C -1.752 172.987 174.700 0.065 0.000 1.598 124 T CA -0.827 61.321 62.100 0.080 0.000 1.043 124 T CB 1.616 70.546 68.868 0.103 0.000 1.447 124 T HN 0.629 nan 8.240 nan 0.000 0.491 125 K N 1.262 121.693 120.400 0.052 0.000 2.118 125 K HA 0.695 5.017 4.320 0.003 0.000 0.264 125 K C -0.625 176.014 176.600 0.065 0.000 1.000 125 K CA -0.681 55.652 56.287 0.077 0.000 0.929 125 K CB 1.122 33.659 32.500 0.061 0.000 1.021 125 K HN 0.499 nan 8.250 nan 0.000 0.463 126 V N -0.591 119.394 119.914 0.118 0.000 2.577 126 V HA 0.527 4.649 4.120 0.003 0.000 0.303 126 V C -0.781 175.324 176.094 0.020 0.000 1.042 126 V CA -1.011 61.304 62.300 0.024 0.000 0.872 126 V CB 1.622 33.502 31.823 0.095 0.000 0.998 126 V HN 0.343 nan 8.190 nan 0.000 0.423 127 V N 5.393 125.224 119.914 -0.137 0.000 2.448 127 V HA 0.633 4.755 4.120 0.003 0.000 0.295 127 V C -0.657 175.339 176.094 -0.163 0.000 1.025 127 V CA -0.194 62.106 62.300 -0.001 0.000 0.859 127 V CB 1.451 33.340 31.823 0.109 0.000 0.988 127 V HN 0.780 nan 8.190 nan 0.000 0.431 128 F N 2.024 122.075 119.950 0.169 0.000 2.470 128 F HA 0.560 5.091 4.527 0.007 0.000 0.329 128 F C 0.210 176.088 175.800 0.131 0.000 1.072 128 F CA -0.844 57.237 58.000 0.135 0.000 0.989 128 F CB 1.396 40.474 39.000 0.129 0.000 1.193 128 F HN 0.427 nan 8.300 nan 0.000 0.481 129 D N 0.714 121.300 120.400 0.311 0.000 2.193 129 D HA 0.452 5.094 4.640 0.003 0.000 0.244 129 D C -0.437 175.978 176.300 0.192 0.000 1.064 129 D CA -0.134 53.999 54.000 0.222 0.000 0.845 129 D CB 1.198 42.108 40.800 0.183 0.000 1.148 129 D HN 0.636 nan 8.370 nan 0.000 0.464 130 T N 0.000 114.647 114.554 0.155 0.000 3.816 130 T HA 0.000 4.352 4.350 0.003 0.000 0.228 130 T CA 0.000 62.169 62.100 0.115 0.000 1.349 130 T CB 0.000 68.928 68.868 0.100 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658