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 1a97_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAISS YDXXXXRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.655 176.600 0.092 0.000 1.382 3 E CA 0.000 56.431 56.400 0.052 0.000 0.976 3 E CB 0.000 29.729 29.700 0.048 0.000 0.812 4 K N 0.975 121.428 120.400 0.089 0.000 2.339 4 K HA 0.705 5.025 4.320 -0.000 0.000 0.264 4 K C -0.924 175.739 176.600 0.104 0.000 0.986 4 K CA -0.760 55.605 56.287 0.130 0.000 0.866 4 K CB 1.021 33.582 32.500 0.102 0.000 1.103 4 K HN 1.232 nan 8.250 nan 0.000 0.441 5 Y N 3.218 123.487 120.300 -0.051 0.000 2.452 5 Y HA 0.447 4.997 4.550 -0.000 0.000 0.348 5 Y C -0.078 175.723 175.900 -0.166 0.000 0.985 5 Y CA -1.089 56.936 58.100 -0.125 0.000 1.214 5 Y CB 0.341 38.675 38.460 -0.209 0.000 1.136 5 Y HN 0.585 nan 8.280 nan 0.000 0.523 6 I N 7.410 127.703 120.570 -0.462 0.000 2.352 6 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 6 I C -0.790 175.002 176.117 -0.543 0.000 1.036 6 I CA -0.671 60.389 61.300 -0.400 0.000 1.336 6 I CB 0.826 38.674 38.000 -0.254 0.000 1.407 6 I HN 0.289 nan 8.210 nan 0.000 0.497 7 V N 5.277 124.946 119.914 -0.409 0.000 2.409 7 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 7 V C 0.364 176.288 176.094 -0.284 0.000 1.020 7 V CA -0.595 61.529 62.300 -0.293 0.000 0.848 7 V CB 1.685 33.390 31.823 -0.197 0.000 0.990 7 V HN 0.852 nan 8.190 nan 0.000 0.430 8 T N -0.198 114.247 114.554 -0.181 0.000 2.944 8 T HA 0.341 4.690 4.350 -0.000 0.000 0.284 8 T C 0.697 175.350 174.700 -0.079 0.000 1.010 8 T CA -0.477 61.533 62.100 -0.150 0.000 1.025 8 T CB 1.146 69.988 68.868 -0.044 0.000 1.079 8 T HN 0.533 nan 8.240 nan 0.000 0.516 9 W N 0.541 121.835 121.300 -0.010 0.000 2.321 9 W HA -0.095 4.565 4.660 -0.000 0.000 0.306 9 W C 2.104 178.628 176.519 0.008 0.000 1.217 9 W CA 1.147 58.507 57.345 0.025 0.000 1.257 9 W CB -0.357 29.127 29.460 0.040 0.000 1.145 9 W HN 0.758 nan 8.180 nan 0.000 0.509 10 D N -0.344 120.186 120.400 0.217 0.000 2.097 10 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 10 D C 2.135 178.440 176.300 0.008 0.000 0.989 10 D CA 1.526 55.583 54.000 0.095 0.000 0.827 10 D CB -0.442 40.392 40.800 0.057 0.000 0.966 10 D HN 0.097 nan 8.370 nan 0.000 0.456 11 M N 0.313 119.895 119.600 -0.031 0.000 2.175 11 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 11 M C 2.363 178.519 176.300 -0.239 0.000 1.063 11 M CA 0.605 55.807 55.300 -0.162 0.000 1.119 11 M CB -0.966 31.591 32.600 -0.071 0.000 1.377 11 M HN 0.043 nan 8.290 nan 0.000 0.415 12 L N 0.665 121.894 121.223 0.009 0.000 2.046 12 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 12 L C 2.485 179.395 176.870 0.067 0.000 1.077 12 L CA 1.915 56.824 54.840 0.116 0.000 0.747 12 L CB -0.821 41.327 42.059 0.148 0.000 0.896 12 L HN 0.386 nan 8.230 nan 0.000 0.432 13 Q N -0.713 119.132 119.800 0.075 0.000 2.170 13 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 13 Q C 2.210 178.204 176.000 -0.009 0.000 0.976 13 Q CA 1.758 57.600 55.803 0.065 0.000 0.858 13 Q CB -0.114 28.676 28.738 0.088 0.000 0.907 13 Q HN 0.663 nan 8.270 nan 0.000 0.433 14 I N -0.020 120.488 120.570 -0.103 0.000 2.286 14 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 14 I C 2.017 178.068 176.117 -0.111 0.000 1.104 14 I CA 0.830 62.044 61.300 -0.143 0.000 1.397 14 I CB -0.354 37.505 38.000 -0.235 0.000 1.072 14 I HN 0.312 nan 8.210 nan 0.000 0.417 15 H N 0.761 119.819 119.070 -0.020 0.000 2.357 15 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 15 H C 2.372 177.653 175.328 -0.078 0.000 1.082 15 H CA 1.398 57.400 56.048 -0.077 0.000 1.342 15 H CB -0.491 29.171 29.762 -0.166 0.000 1.389 15 H HN 0.317 nan 8.280 nan 0.000 0.511 16 A N 1.465 124.322 122.820 0.063 0.000 1.940 16 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 16 A C 2.492 180.085 177.584 0.015 0.000 1.176 16 A CA 1.473 53.527 52.037 0.028 0.000 0.631 16 A CB -0.408 18.622 19.000 0.050 0.000 0.814 16 A HN 0.305 nan 8.150 nan 0.000 0.446 17 R N -0.738 119.772 120.500 0.016 0.000 2.115 17 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 17 R C 2.591 178.896 176.300 0.008 0.000 1.111 17 R CA 1.508 57.614 56.100 0.010 0.000 0.976 17 R CB -0.300 30.003 30.300 0.006 0.000 0.870 17 R HN 0.565 nan 8.270 nan 0.000 0.445 18 K N 0.924 121.331 120.400 0.012 0.000 2.057 18 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 18 K C 1.868 178.463 176.600 -0.008 0.000 1.050 18 K CA 1.289 57.581 56.287 0.007 0.000 0.935 18 K CB -0.747 31.766 32.500 0.022 0.000 0.715 18 K HN 0.072 nan 8.250 nan 0.000 0.439 19 L N 0.273 121.485 121.223 -0.017 0.000 2.109 19 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 19 L C 2.738 179.603 176.870 -0.009 0.000 1.086 19 L CA 1.861 56.683 54.840 -0.030 0.000 0.760 19 L CB -0.525 41.502 42.059 -0.055 0.000 0.910 19 L HN 0.375 nan 8.230 nan 0.000 0.437 20 A N -0.924 121.893 122.820 -0.004 0.000 1.972 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 20 A C 2.468 180.070 177.584 0.029 0.000 1.169 20 A CA 1.859 53.900 52.037 0.007 0.000 0.635 20 A CB -0.970 18.035 19.000 0.007 0.000 0.810 20 A HN 0.646 nan 8.150 nan 0.000 0.446 21 S N -0.150 115.564 115.700 0.023 0.000 2.406 21 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 21 S C 1.840 176.463 174.600 0.038 0.000 1.020 21 S CA 0.957 59.173 58.200 0.027 0.000 0.965 21 S CB -0.418 62.790 63.200 0.015 0.000 0.798 21 S HN 0.626 nan 8.310 nan 0.000 0.488 22 R N 0.651 121.173 120.500 0.037 0.000 2.276 22 R HA 0.268 4.608 4.340 -0.000 0.000 0.203 22 R C 1.134 177.495 176.300 0.102 0.000 1.017 22 R CA 0.516 56.647 56.100 0.052 0.000 1.010 22 R CB -0.391 29.931 30.300 0.037 0.000 0.900 22 R HN 0.444 nan 8.270 nan 0.000 0.469 23 L N 0.455 121.753 121.223 0.125 0.000 2.653 23 L HA 0.179 4.518 4.340 -0.000 0.000 0.231 23 L C 0.256 177.328 176.870 0.335 0.000 1.153 23 L CA -0.211 54.783 54.840 0.257 0.000 0.933 23 L CB 0.057 42.189 42.059 0.122 0.000 1.175 23 L HN 0.051 nan 8.230 nan 0.000 0.473 24 M N 1.431 121.125 119.600 0.158 0.000 2.274 24 M HA 0.340 4.820 4.480 -0.000 0.000 0.344 24 M C -2.029 174.282 176.300 0.019 0.000 1.161 24 M CA -2.073 53.281 55.300 0.091 0.000 1.126 24 M CB 0.479 33.108 32.600 0.048 0.000 1.522 24 M HN -0.177 nan 8.290 nan 0.000 0.461 25 P HA 0.150 nan 4.420 nan 0.000 0.274 25 P C 0.322 177.603 177.300 -0.030 0.000 1.246 25 P CA -0.171 62.904 63.100 -0.041 0.000 0.795 25 P CB 0.703 32.353 31.700 -0.083 0.000 1.006 26 S N 0.363 116.080 115.700 0.029 0.000 2.436 26 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 26 S C 2.016 176.623 174.600 0.013 0.000 1.014 26 S CA 1.436 59.705 58.200 0.114 0.000 0.950 26 S CB -0.806 62.453 63.200 0.098 0.000 0.784 26 S HN 0.607 nan 8.310 nan 0.000 0.504 27 E N 1.319 121.474 120.200 -0.076 0.000 2.265 27 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 27 E C 1.678 178.150 176.600 -0.214 0.000 0.996 27 E CA 1.419 57.753 56.400 -0.111 0.000 0.832 27 E CB -1.149 28.491 29.700 -0.100 0.000 0.756 27 E HN 1.006 nan 8.360 nan 0.000 0.491 28 Q N -1.972 117.582 119.800 -0.410 0.000 2.482 28 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 28 Q C -0.156 175.362 176.000 -0.802 0.000 0.961 28 Q CA -0.056 55.347 55.803 -0.667 0.000 0.945 28 Q CB -0.421 27.770 28.738 -0.911 0.000 1.012 28 Q HN 0.702 nan 8.270 nan 0.000 0.515 29 W N -0.779 120.447 121.300 -0.123 0.000 2.736 29 W HA 0.585 5.245 4.660 -0.000 0.000 0.335 29 W C 0.734 177.101 176.519 -0.253 0.000 1.059 29 W CA -0.592 56.648 57.345 -0.175 0.000 1.226 29 W CB 1.772 31.148 29.460 -0.139 0.000 1.416 29 W HN -0.190 nan 8.180 nan 0.000 0.505 30 K N 1.310 121.602 120.400 -0.180 0.000 2.313 30 K HA 0.635 4.955 4.320 -0.000 0.000 0.197 30 K C 0.642 176.870 176.600 -0.620 0.000 1.061 30 K CA 1.019 57.036 56.287 -0.450 0.000 0.980 30 K CB 0.267 32.389 32.500 -0.631 0.000 0.888 30 K HN 0.778 nan 8.250 nan 0.000 0.502 31 G N -1.083 107.256 108.800 -0.768 0.000 2.488 31 G HA2 0.530 4.490 3.960 -0.000 0.000 0.301 31 G HA3 0.530 4.490 3.960 -0.000 0.000 0.301 31 G C -1.845 173.029 174.900 -0.044 0.000 1.339 31 G CA -0.486 44.404 45.100 -0.350 0.000 0.803 31 G HN 0.168 nan 8.290 nan 0.000 0.482 32 I N 0.451 121.148 120.570 0.213 0.000 2.533 32 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 32 I C -0.744 175.489 176.117 0.194 0.000 1.056 32 I CA -0.670 60.717 61.300 0.146 0.000 1.057 32 I CB 2.317 40.332 38.000 0.024 0.000 1.240 32 I HN 0.228 nan 8.210 nan 0.000 0.423 33 I N 5.747 126.380 120.570 0.105 0.000 2.337 33 I HA 0.412 4.581 4.170 -0.000 0.000 0.285 33 I C 0.389 176.491 176.117 -0.026 0.000 1.041 33 I CA -0.359 60.928 61.300 -0.021 0.000 1.199 33 I CB 1.359 39.205 38.000 -0.258 0.000 1.370 33 I HN 0.583 nan 8.210 nan 0.000 0.470 34 A N 6.683 129.497 122.820 -0.009 0.000 2.320 34 A HA 0.543 4.863 4.320 -0.000 0.000 0.287 34 A C -0.074 177.510 177.584 0.001 0.000 1.181 34 A CA -0.403 51.631 52.037 -0.005 0.000 0.831 34 A CB 0.563 19.554 19.000 -0.015 0.000 1.102 34 A HN 0.470 nan 8.150 nan 0.000 0.513 35 V N 3.299 123.231 119.914 0.030 0.000 2.427 35 V HA 0.168 4.288 4.120 -0.000 0.000 0.268 35 V C 1.068 177.168 176.094 0.010 0.000 1.046 35 V CA -0.059 62.268 62.300 0.045 0.000 0.970 35 V CB 0.769 32.655 31.823 0.105 0.000 1.001 35 V HN 0.919 nan 8.190 nan 0.000 0.476 36 S N 4.962 120.661 115.700 -0.002 0.000 2.549 36 S HA 0.255 4.725 4.470 -0.000 0.000 0.279 36 S C 1.170 175.759 174.600 -0.017 0.000 1.321 36 S CA -0.357 57.826 58.200 -0.028 0.000 1.054 36 S CB 0.337 63.524 63.200 -0.022 0.000 0.899 36 S HN 0.747 nan 8.310 nan 0.000 0.497 37 R N 3.240 123.714 120.500 -0.044 0.000 2.335 37 R HA 0.164 4.504 4.340 -0.000 0.000 0.210 37 R C 2.300 178.467 176.300 -0.222 0.000 0.892 37 R CA 0.480 56.504 56.100 -0.127 0.000 1.048 37 R CB -0.376 29.839 30.300 -0.142 0.000 1.067 37 R HN 0.724 nan 8.270 nan 0.000 0.524 38 G N 1.209 109.945 108.800 -0.106 0.000 2.476 38 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.218 38 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.218 38 G C 1.304 176.157 174.900 -0.078 0.000 1.164 38 G CA 1.011 46.081 45.100 -0.050 0.000 0.768 38 G HN 0.425 nan 8.290 nan 0.000 0.560 39 G N -0.096 108.683 108.800 -0.036 0.000 3.088 39 G HA2 0.237 4.197 3.960 -0.000 0.000 0.212 39 G HA3 0.237 4.197 3.960 -0.000 0.000 0.212 39 G C 1.554 176.419 174.900 -0.058 0.000 1.173 39 G CA -0.096 44.993 45.100 -0.018 0.000 0.779 39 G HN 0.407 nan 8.290 nan 0.000 0.540 40 L N -0.068 121.075 121.223 -0.133 0.000 1.994 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 40 L C 2.851 179.675 176.870 -0.078 0.000 1.071 40 L CA 0.752 55.523 54.840 -0.115 0.000 0.745 40 L CB -0.530 41.435 42.059 -0.157 0.000 0.892 40 L HN 0.104 nan 8.230 nan 0.000 0.431 41 V N -0.144 119.703 119.914 -0.112 0.000 2.307 41 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 41 V C -0.214 175.947 176.094 0.112 0.000 1.045 41 V CA 1.792 64.126 62.300 0.057 0.000 1.024 41 V CB -1.488 30.468 31.823 0.222 0.000 0.651 41 V HN 0.295 nan 8.190 nan 0.000 0.449 42 P HA -0.106 nan 4.420 nan 0.000 0.216 42 P C 1.676 178.998 177.300 0.036 0.000 1.150 42 P CA 1.781 64.941 63.100 0.099 0.000 0.837 42 P CB -0.269 31.486 31.700 0.093 0.000 0.786 43 G N -0.059 108.748 108.800 0.012 0.000 2.408 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 43 G C 1.610 176.511 174.900 0.002 0.000 1.150 43 G CA 0.787 45.883 45.100 -0.007 0.000 0.776 43 G HN 0.297 nan 8.290 nan 0.000 0.542 44 A N 0.486 123.315 122.820 0.014 0.000 1.969 44 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 44 A C 2.388 179.987 177.584 0.025 0.000 1.169 44 A CA 0.999 53.046 52.037 0.017 0.000 0.635 44 A CB -0.292 18.720 19.000 0.020 0.000 0.810 44 A HN 0.356 nan 8.150 nan 0.000 0.445 45 L N -0.728 120.520 121.223 0.042 0.000 2.109 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 45 L C 2.488 179.371 176.870 0.021 0.000 1.086 45 L CA 0.789 55.654 54.840 0.043 0.000 0.760 45 L CB -0.495 41.606 42.059 0.071 0.000 0.910 45 L HN 0.359 nan 8.230 nan 0.000 0.437 46 L N -0.340 120.887 121.223 0.006 0.000 2.056 46 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 46 L C 2.925 179.789 176.870 -0.010 0.000 1.078 46 L CA 1.046 55.878 54.840 -0.014 0.000 0.749 46 L CB -0.763 41.267 42.059 -0.049 0.000 0.901 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 A N 0.003 122.820 122.820 -0.005 0.000 1.908 47 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 47 A C 2.491 180.082 177.584 0.011 0.000 1.181 47 A CA 1.693 53.733 52.037 0.004 0.000 0.627 47 A CB -0.555 18.451 19.000 0.009 0.000 0.818 47 A HN 0.278 nan 8.150 nan 0.000 0.445 48 R N -0.307 120.200 120.500 0.011 0.000 2.057 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 48 R C 1.804 178.112 176.300 0.014 0.000 1.136 48 R CA 1.654 57.761 56.100 0.012 0.000 0.952 48 R CB -0.473 29.834 30.300 0.012 0.000 0.848 48 R HN 0.497 nan 8.270 nan 0.000 0.430 49 E N 0.877 121.085 120.200 0.014 0.000 2.118 49 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 49 E C 2.046 178.659 176.600 0.022 0.000 0.992 49 E CA 1.045 57.454 56.400 0.016 0.000 0.804 49 E CB -0.124 29.585 29.700 0.015 0.000 0.741 49 E HN 0.405 nan 8.360 nan 0.000 0.458 50 L N -0.822 120.416 121.223 0.025 0.000 2.529 50 L HA 0.183 4.523 4.340 -0.000 0.000 0.223 50 L C 1.172 178.066 176.870 0.040 0.000 1.113 50 L CA 0.367 55.233 54.840 0.043 0.000 0.861 50 L CB 0.015 42.106 42.059 0.055 0.000 1.012 50 L HN 0.173 nan 8.230 nan 0.000 0.461 51 G N 1.605 110.422 108.800 0.028 0.000 2.225 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 51 G C -0.005 174.913 174.900 0.030 0.000 1.060 51 G CA -0.215 44.900 45.100 0.025 0.000 0.833 51 G HN 0.282 nan 8.290 nan 0.000 0.498 52 I N -0.329 120.260 120.570 0.032 0.000 2.304 52 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 52 I C 1.557 177.701 176.117 0.045 0.000 1.018 52 I CA -0.732 60.592 61.300 0.040 0.000 1.260 52 I CB 1.263 39.284 38.000 0.035 0.000 1.390 52 I HN 0.106 nan 8.210 nan 0.000 0.475 53 R N 2.266 122.800 120.500 0.056 0.000 2.246 53 R HA 0.010 4.349 4.340 -0.000 0.000 0.199 53 R C 0.458 176.801 176.300 0.072 0.000 0.984 53 R CA 0.209 56.339 56.100 0.051 0.000 1.015 53 R CB 0.041 30.366 30.300 0.041 0.000 0.930 53 R HN 0.514 nan 8.270 nan 0.000 0.475 54 H N 0.582 119.663 119.070 0.018 0.000 2.911 54 H HA 0.245 4.801 4.556 -0.000 0.000 0.273 54 H C -1.264 174.103 175.328 0.064 0.000 1.157 54 H CA -0.311 55.764 56.048 0.046 0.000 1.402 54 H CB 0.382 30.173 29.762 0.048 0.000 1.463 54 H HN -0.214 nan 8.280 nan 0.000 0.475 55 V N 5.879 125.782 119.914 -0.019 0.000 2.380 55 V HA 0.167 4.287 4.120 -0.000 0.000 0.286 55 V C -0.255 175.819 176.094 -0.033 0.000 1.015 55 V CA -0.782 61.539 62.300 0.036 0.000 0.834 55 V CB 1.243 33.073 31.823 0.012 0.000 1.009 55 V HN 0.782 nan 8.190 nan 0.000 0.428 56 D N 2.650 123.073 120.400 0.038 0.000 2.384 56 D HA 0.779 5.419 4.640 -0.000 0.000 0.250 56 D C 0.084 176.381 176.300 -0.005 0.000 1.029 56 D CA 0.046 54.042 54.000 -0.006 0.000 0.990 56 D CB 2.553 43.373 40.800 0.032 0.000 1.175 56 D HN 0.648 nan 8.370 nan 0.000 0.532 57 T N -2.483 112.061 114.554 -0.016 0.000 2.888 57 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 57 T C -0.921 173.779 174.700 -0.000 0.000 1.063 57 T CA -0.726 61.365 62.100 -0.015 0.000 1.010 57 T CB 1.227 70.086 68.868 -0.014 0.000 1.214 57 T HN 0.074 nan 8.240 nan 0.000 0.533 58 V N 0.848 120.771 119.914 0.014 0.000 2.532 58 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 58 V C -0.155 175.962 176.094 0.038 0.000 1.036 58 V CA -0.941 61.390 62.300 0.052 0.000 0.876 58 V CB 1.179 33.066 31.823 0.107 0.000 1.012 58 V HN 1.346 nan 8.190 nan 0.000 0.432 59 A N 6.906 129.744 122.820 0.030 0.000 2.260 59 A HA 0.904 5.224 4.320 -0.000 0.000 0.314 59 A C -0.641 176.956 177.584 0.022 0.000 1.257 59 A CA -0.314 51.735 52.037 0.020 0.000 0.871 59 A CB 0.340 19.346 19.000 0.011 0.000 1.166 59 A HN 0.770 nan 8.150 nan 0.000 0.522 60 I N 1.866 122.449 120.570 0.022 0.000 2.498 60 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 60 I C 0.572 176.700 176.117 0.018 0.000 1.032 60 I CA -0.096 61.215 61.300 0.018 0.000 1.073 60 I CB 2.137 40.148 38.000 0.019 0.000 1.251 60 I HN 0.736 nan 8.210 nan 0.000 0.426 61 S N 3.018 118.727 115.700 0.014 0.000 2.648 61 S HA 0.898 5.368 4.470 -0.000 0.000 0.305 61 S C -0.182 174.427 174.600 0.015 0.000 1.094 61 S CA -0.529 57.681 58.200 0.016 0.000 0.983 61 S CB 1.500 64.709 63.200 0.014 0.000 1.101 61 S HN 0.761 nan 8.310 nan 0.000 0.514 62 S N -0.333 115.378 115.700 0.019 0.000 2.454 62 S HA 0.740 5.210 4.470 -0.000 0.000 0.306 62 S C -0.382 174.226 174.600 0.014 0.000 1.100 62 S CA -0.485 57.725 58.200 0.017 0.000 1.087 62 S CB -0.189 63.024 63.200 0.023 0.000 1.019 62 S HN 1.883 nan 8.310 nan 0.000 0.480 63 Y N -0.103 120.203 120.300 0.010 0.000 2.334 63 Y HA 0.772 5.322 4.550 -0.000 0.000 0.336 63 Y C 0.003 175.907 175.900 0.008 0.000 0.960 63 Y CA -0.533 57.572 58.100 0.008 0.000 1.164 63 Y CB -0.089 38.374 38.460 0.005 0.000 1.155 63 Y HN 1.194 nan 8.280 nan 0.000 0.478 70 E N 0.149 120.350 120.200 0.001 0.000 2.232 70 E HA 1.003 5.353 4.350 -0.000 0.000 0.264 70 E C 0.168 176.768 176.600 -0.001 0.000 0.973 70 E CA -0.143 56.255 56.400 -0.002 0.000 0.849 70 E CB 1.653 31.352 29.700 -0.003 0.000 1.198 70 E HN 2.246 nan 8.360 nan 0.000 0.407 71 L N -0.733 120.487 121.223 -0.006 0.000 2.331 71 L HA 1.031 5.371 4.340 -0.000 0.000 0.275 71 L C 0.456 177.321 176.870 -0.007 0.000 1.022 71 L CA -0.559 54.278 54.840 -0.006 0.000 0.812 71 L CB 0.452 42.503 42.059 -0.013 0.000 1.257 71 L HN 1.315 nan 8.230 nan 0.000 0.435 72 K N 2.659 123.057 120.400 -0.003 0.000 2.626 72 K HA 0.802 5.122 4.320 -0.000 0.000 0.223 72 K C -0.419 176.180 176.600 -0.002 0.000 0.992 72 K CA 0.148 56.433 56.287 -0.003 0.000 1.024 72 K CB 0.501 33.002 32.500 0.001 0.000 1.225 72 K HN 2.467 nan 8.250 nan 0.000 0.498 73 V N 3.890 123.800 119.914 -0.007 0.000 2.393 73 V HA 0.242 4.362 4.120 -0.000 0.000 0.257 73 V C 1.355 177.449 176.094 -0.000 0.000 1.040 73 V CA 0.243 62.541 62.300 -0.005 0.000 1.097 73 V CB -0.693 31.120 31.823 -0.016 0.000 1.101 73 V HN 0.845 nan 8.190 nan 0.000 0.479 74 L N 2.712 123.939 121.223 0.005 0.000 2.005 74 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 74 L C 1.406 178.280 176.870 0.007 0.000 1.072 74 L CA 1.337 56.180 54.840 0.006 0.000 0.744 74 L CB -0.119 41.944 42.059 0.007 0.000 0.895 74 L HN 0.708 nan 8.230 nan 0.000 0.433 75 K N 0.138 120.545 120.400 0.012 0.000 2.482 75 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 75 K C -1.472 175.146 176.600 0.030 0.000 0.936 75 K CA -0.517 55.779 56.287 0.015 0.000 0.791 75 K CB 2.442 34.949 32.500 0.012 0.000 1.213 75 K HN -0.069 nan 8.250 nan 0.000 0.428 76 R N 2.308 122.828 120.500 0.034 0.000 2.561 76 R HA 0.559 4.899 4.340 -0.000 0.000 0.297 76 R C -0.998 175.352 176.300 0.082 0.000 0.969 76 R CA -0.507 55.632 56.100 0.065 0.000 0.879 76 R CB 1.675 31.988 30.300 0.023 0.000 1.178 76 R HN 0.699 nan 8.270 nan 0.000 0.445 77 A N 3.580 126.489 122.820 0.148 0.000 2.388 77 A HA 0.211 4.531 4.320 -0.000 0.000 0.257 77 A C -0.195 177.465 177.584 0.126 0.000 1.095 77 A CA -0.296 51.796 52.037 0.092 0.000 0.791 77 A CB 0.392 19.380 19.000 -0.019 0.000 1.029 77 A HN 0.850 nan 8.150 nan 0.000 0.489 78 E N 0.201 120.430 120.200 0.048 0.000 2.392 78 E HA 0.451 4.801 4.350 -0.000 0.000 0.256 78 E C 0.774 177.384 176.600 0.016 0.000 1.145 78 E CA 0.909 57.330 56.400 0.035 0.000 0.929 78 E CB 0.580 30.299 29.700 0.030 0.000 0.998 78 E HN 1.336 nan 8.360 nan 0.000 0.442 79 G N 1.553 110.365 108.800 0.020 0.000 2.610 79 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.304 79 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.304 79 G C -0.214 174.717 174.900 0.052 0.000 1.309 79 G CA -0.032 45.080 45.100 0.021 0.000 0.906 79 G HN 0.730 nan 8.290 nan 0.000 0.521 80 D N -0.415 120.033 120.400 0.080 0.000 2.431 80 D HA 0.379 5.019 4.640 -0.000 0.000 0.213 80 D C 1.618 178.057 176.300 0.231 0.000 1.130 80 D CA 0.967 55.023 54.000 0.093 0.000 0.834 80 D CB 0.176 41.009 40.800 0.055 0.000 0.985 80 D HN 2.347 nan 8.370 nan 0.000 0.504 81 G N 1.438 110.383 108.800 0.242 0.000 2.157 81 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 81 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 81 G C -0.005 175.081 174.900 0.310 0.000 0.979 81 G CA 0.177 45.397 45.100 0.200 0.000 0.650 81 G HN 0.518 nan 8.290 nan 0.000 0.529 82 E N 0.438 120.812 120.200 0.291 0.000 2.351 82 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 82 E C 1.406 178.236 176.600 0.384 0.000 1.031 82 E CA 0.715 57.288 56.400 0.288 0.000 0.911 82 E CB -0.260 29.552 29.700 0.188 0.000 0.986 82 E HN 1.520 nan 8.360 nan 0.000 0.446 83 G N 3.896 112.898 108.800 0.337 0.000 2.132 83 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.234 83 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.234 83 G C -0.421 174.603 174.900 0.206 0.000 0.989 83 G CA 0.066 45.311 45.100 0.241 0.000 0.676 83 G HN 0.450 nan 8.290 nan 0.000 0.522 84 F N -0.664 119.437 119.950 0.250 0.000 2.598 84 F HA 0.794 5.321 4.527 -0.000 0.000 0.327 84 F C 0.558 176.359 175.800 0.001 0.000 1.057 84 F CA -1.297 56.770 58.000 0.112 0.000 0.957 84 F CB 1.558 40.561 39.000 0.006 0.000 1.278 84 F HN -0.046 nan 8.300 nan 0.000 0.484 85 I N 2.355 122.944 120.570 0.031 0.000 2.418 85 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 85 I C -1.228 174.875 176.117 -0.023 0.000 1.008 85 I CA -0.877 60.324 61.300 -0.166 0.000 1.104 85 I CB 1.692 39.412 38.000 -0.467 0.000 1.264 85 I HN 0.089 nan 8.210 nan 0.000 0.438 86 V N 7.492 127.432 119.914 0.043 0.000 2.370 86 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 86 V C -0.139 176.017 176.094 0.105 0.000 1.029 86 V CA -0.486 61.878 62.300 0.106 0.000 0.870 86 V CB 1.932 33.883 31.823 0.214 0.000 0.984 86 V HN 0.544 nan 8.190 nan 0.000 0.451 87 I N 3.751 124.341 120.570 0.033 0.000 2.545 87 I HA 0.671 4.840 4.170 -0.000 0.000 0.292 87 I C -1.381 174.737 176.117 0.001 0.000 1.040 87 I CA -0.227 61.030 61.300 -0.072 0.000 1.068 87 I CB 2.231 40.174 38.000 -0.095 0.000 1.251 87 I HN 0.652 nan 8.210 nan 0.000 0.424 88 D N 3.991 124.357 120.400 -0.057 0.000 2.547 88 D HA 0.223 4.863 4.640 -0.000 0.000 0.231 88 D C 0.386 176.696 176.300 0.016 0.000 1.099 88 D CA -0.316 53.707 54.000 0.038 0.000 0.901 88 D CB 1.878 42.769 40.800 0.151 0.000 1.478 88 D HN 0.623 nan 8.370 nan 0.000 0.471 89 D N 1.356 121.821 120.400 0.108 0.000 2.117 89 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 89 D C 0.749 177.149 176.300 0.167 0.000 0.987 89 D CA 1.233 55.352 54.000 0.199 0.000 0.829 89 D CB -0.145 40.894 40.800 0.398 0.000 0.961 89 D HN 0.346 nan 8.370 nan 0.000 0.460 90 L N -3.690 117.602 121.223 0.115 0.000 2.600 90 L HA 0.687 5.027 4.340 -0.000 0.000 0.257 90 L C -1.248 175.635 176.870 0.022 0.000 1.048 90 L CA -1.372 53.515 54.840 0.078 0.000 0.869 90 L CB 2.421 44.528 42.059 0.081 0.000 1.482 90 L HN -0.267 nan 8.230 nan 0.000 0.408 91 V N 1.316 121.218 119.914 -0.020 0.000 2.398 91 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 91 V C -0.173 175.889 176.094 -0.053 0.000 1.014 91 V CA -0.171 62.121 62.300 -0.014 0.000 0.838 91 V CB 0.815 32.622 31.823 -0.027 0.000 1.018 91 V HN 0.971 nan 8.190 nan 0.000 0.432 92 D N 2.916 123.295 120.400 -0.036 0.000 2.146 92 D HA -0.071 4.569 4.640 -0.000 0.000 0.209 92 D C 1.731 178.011 176.300 -0.034 0.000 0.973 92 D CA 2.153 56.123 54.000 -0.050 0.000 0.860 92 D CB 0.812 41.587 40.800 -0.042 0.000 1.015 92 D HN 0.642 nan 8.370 nan 0.000 0.465 93 T N -4.313 110.235 114.554 -0.011 0.000 3.125 93 T HA 0.387 4.737 4.350 -0.000 0.000 0.252 93 T C 1.524 176.225 174.700 0.003 0.000 0.981 93 T CA 0.837 62.934 62.100 -0.006 0.000 1.069 93 T CB 1.412 70.282 68.868 0.002 0.000 1.091 93 T HN 0.208 nan 8.240 nan 0.000 0.460 94 G N 0.253 109.063 108.800 0.016 0.000 2.173 94 G HA2 0.020 3.980 3.960 -0.000 0.000 0.142 94 G HA3 0.020 3.980 3.960 -0.000 0.000 0.142 94 G C 1.021 175.924 174.900 0.005 0.000 1.019 94 G CA 0.106 45.219 45.100 0.021 0.000 0.699 94 G HN 0.855 nan 8.290 nan 0.000 0.495 95 G N 0.428 109.232 108.800 0.007 0.000 2.422 95 G HA2 0.121 4.081 3.960 -0.000 0.000 0.218 95 G HA3 0.121 4.081 3.960 -0.000 0.000 0.218 95 G C 1.757 176.654 174.900 -0.005 0.000 1.140 95 G CA 2.521 47.621 45.100 0.001 0.000 0.775 95 G HN 1.258 nan 8.290 nan 0.000 0.545 96 T N -1.646 112.911 114.554 0.005 0.000 3.010 96 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 96 T C 2.590 177.264 174.700 -0.043 0.000 1.047 96 T CA 1.174 63.274 62.100 -0.000 0.000 1.140 96 T CB -0.160 68.729 68.868 0.034 0.000 0.885 96 T HN 0.227 nan 8.240 nan 0.000 0.464 97 A N 1.667 124.465 122.820 -0.038 0.000 1.972 97 A HA 0.309 4.629 4.320 -0.000 0.000 0.219 97 A C 2.733 180.185 177.584 -0.220 0.000 1.169 97 A CA 1.672 53.605 52.037 -0.173 0.000 0.635 97 A CB -1.364 17.653 19.000 0.028 0.000 0.810 97 A HN 0.740 nan 8.150 nan 0.000 0.446 98 V N -0.890 118.959 119.914 -0.107 0.000 2.407 98 V HA 0.021 4.141 4.120 -0.000 0.000 0.248 98 V C 2.753 178.784 176.094 -0.105 0.000 1.055 98 V CA 2.871 65.117 62.300 -0.091 0.000 1.049 98 V CB -1.231 30.562 31.823 -0.050 0.000 0.662 98 V HN 0.565 nan 8.190 nan 0.000 0.455 99 A N -0.331 122.431 122.820 -0.098 0.000 1.929 99 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 99 A C 2.247 179.758 177.584 -0.121 0.000 1.176 99 A CA 1.563 53.545 52.037 -0.093 0.000 0.628 99 A CB -0.471 18.491 19.000 -0.064 0.000 0.816 99 A HN 0.620 nan 8.150 nan 0.000 0.444 100 I N -1.083 119.393 120.570 -0.157 0.000 2.315 100 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 100 I C 2.738 178.755 176.117 -0.166 0.000 1.117 100 I CA 0.798 62.003 61.300 -0.157 0.000 1.404 100 I CB -0.316 37.474 38.000 -0.350 0.000 1.071 100 I HN 0.197 nan 8.210 nan 0.000 0.419 101 R N 1.440 121.795 120.500 -0.242 0.000 2.070 101 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 101 R C 2.103 178.348 176.300 -0.092 0.000 1.137 101 R CA 2.009 58.012 56.100 -0.161 0.000 0.945 101 R CB -0.763 29.453 30.300 -0.140 0.000 0.845 101 R HN 0.606 nan 8.270 nan 0.000 0.430 102 E N -0.333 119.803 120.200 -0.106 0.000 2.268 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 102 E C 1.952 178.455 176.600 -0.161 0.000 0.995 102 E CA 0.843 57.181 56.400 -0.103 0.000 0.836 102 E CB -0.215 29.432 29.700 -0.089 0.000 0.763 102 E HN 0.270 nan 8.360 nan 0.000 0.491 103 M N -0.002 119.453 119.600 -0.243 0.000 2.193 103 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 103 M C 0.133 176.017 176.300 -0.693 0.000 1.071 103 M CA 1.157 56.154 55.300 -0.505 0.000 1.140 103 M CB 0.333 32.542 32.600 -0.652 0.000 1.369 103 M HN 0.082 nan 8.290 nan 0.000 0.423 104 Y N -1.469 118.790 120.300 -0.069 0.000 2.658 104 Y HA 0.304 4.854 4.550 -0.000 0.000 0.362 104 Y C -1.984 173.906 175.900 -0.016 0.000 1.017 104 Y CA -2.263 55.812 58.100 -0.041 0.000 1.134 104 Y CB -0.293 38.142 38.460 -0.041 0.000 1.144 104 Y HN 0.062 nan 8.280 nan 0.000 0.655 105 P HA -0.163 nan 4.420 nan 0.000 0.218 105 P C 1.560 178.924 177.300 0.107 0.000 1.148 105 P CA 1.920 65.056 63.100 0.060 0.000 0.822 105 P CB 0.376 32.091 31.700 0.025 0.000 0.784 106 K N -1.092 119.391 120.400 0.138 0.000 2.417 106 K HA 0.515 4.835 4.320 -0.000 0.000 0.196 106 K C 0.970 177.707 176.600 0.228 0.000 1.023 106 K CA 0.542 56.927 56.287 0.164 0.000 1.122 106 K CB -0.865 31.723 32.500 0.147 0.000 0.850 106 K HN 0.269 nan 8.250 nan 0.000 0.521 107 A N 0.438 123.402 122.820 0.241 0.000 2.302 107 A HA 0.524 4.844 4.320 -0.000 0.000 0.285 107 A C -0.335 177.427 177.584 0.297 0.000 1.105 107 A CA -0.365 51.836 52.037 0.274 0.000 0.816 107 A CB 0.103 19.234 19.000 0.218 0.000 1.067 107 A HN 0.596 nan 8.150 nan 0.000 0.489 108 H N 1.297 120.486 119.070 0.199 0.000 2.908 108 H HA 0.396 4.952 4.556 -0.000 0.000 0.269 108 H C -1.078 174.324 175.328 0.125 0.000 1.303 108 H CA -0.527 55.617 56.048 0.160 0.000 1.341 108 H CB -0.292 29.540 29.762 0.117 0.000 1.519 108 H HN 0.442 nan 8.280 nan 0.000 0.505 109 F N 6.725 126.566 119.950 -0.182 0.000 2.472 109 F HA 0.318 4.845 4.527 -0.000 0.000 0.364 109 F C -0.517 175.143 175.800 -0.234 0.000 1.090 109 F CA -0.459 57.448 58.000 -0.155 0.000 1.188 109 F CB -0.072 38.888 39.000 -0.068 0.000 1.105 109 F HN 0.313 nan 8.300 nan 0.000 0.536 110 V N 2.593 122.117 119.914 -0.650 0.000 3.040 110 V HA 0.953 5.073 4.120 -0.000 0.000 0.312 110 V C -0.528 175.200 176.094 -0.610 0.000 1.115 110 V CA -0.239 61.733 62.300 -0.545 0.000 0.998 110 V CB 1.459 33.108 31.823 -0.289 0.000 1.042 110 V HN 0.910 nan 8.190 nan 0.000 0.433 111 T N -0.579 113.745 114.554 -0.383 0.000 2.787 111 T HA 0.631 4.981 4.350 -0.000 0.000 0.297 111 T C 0.289 174.888 174.700 -0.168 0.000 1.221 111 T CA -0.651 61.286 62.100 -0.272 0.000 1.006 111 T CB 1.798 70.510 68.868 -0.260 0.000 1.328 111 T HN 0.484 nan 8.240 nan 0.000 0.509 112 I N -0.770 119.688 120.570 -0.186 0.000 2.364 112 I HA 0.312 4.482 4.170 -0.000 0.000 0.241 112 I C 0.483 176.306 176.117 -0.490 0.000 1.082 112 I CA 0.546 61.614 61.300 -0.386 0.000 1.401 112 I CB -0.756 36.913 38.000 -0.553 0.000 1.126 112 I HN 0.520 nan 8.210 nan 0.000 0.429 113 F N 0.670 120.582 119.950 -0.063 0.000 2.432 113 F HA 0.660 5.187 4.527 -0.000 0.000 0.329 113 F C 0.230 175.929 175.800 -0.170 0.000 1.076 113 F CA -0.895 57.036 58.000 -0.115 0.000 1.018 113 F CB 1.218 40.115 39.000 -0.171 0.000 1.201 113 F HN -0.036 nan 8.300 nan 0.000 0.489 114 A N 2.363 125.132 122.820 -0.085 0.000 2.456 114 A HA 0.539 4.858 4.320 -0.000 0.000 0.288 114 A C -0.932 176.463 177.584 -0.315 0.000 1.042 114 A CA -1.038 50.795 52.037 -0.340 0.000 0.738 114 A CB 0.944 19.416 19.000 -0.879 0.000 1.266 114 A HN 0.725 nan 8.150 nan 0.000 0.407 115 K N 2.806 123.078 120.400 -0.214 0.000 2.126 115 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 115 K C -1.780 174.721 176.600 -0.165 0.000 1.007 115 K CA -1.821 54.366 56.287 -0.166 0.000 0.928 115 K CB 0.894 33.322 32.500 -0.120 0.000 1.013 115 K HN 0.278 nan 8.250 nan 0.000 0.473 116 P HA -0.282 nan 4.420 nan 0.000 0.216 116 P C 0.920 178.175 177.300 -0.074 0.000 1.157 116 P CA 1.668 64.714 63.100 -0.089 0.000 0.880 116 P CB 0.092 31.759 31.700 -0.056 0.000 0.791 117 A N -0.605 122.178 122.820 -0.060 0.000 1.933 117 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 117 A C 2.394 179.952 177.584 -0.044 0.000 1.175 117 A CA 2.005 54.017 52.037 -0.042 0.000 0.628 117 A CB -1.668 17.315 19.000 -0.029 0.000 0.814 117 A HN 0.330 nan 8.150 nan 0.000 0.444 118 G N -1.957 106.804 108.800 -0.064 0.000 2.838 118 G HA2 0.212 4.172 3.960 -0.000 0.000 0.210 118 G HA3 0.212 4.172 3.960 -0.000 0.000 0.210 118 G C 1.544 176.394 174.900 -0.083 0.000 1.153 118 G CA 1.163 46.232 45.100 -0.052 0.000 0.778 118 G HN 0.746 nan 8.290 nan 0.000 0.539 119 R N 1.698 122.107 120.500 -0.151 0.000 2.119 119 R HA -0.100 4.239 4.340 -0.000 0.000 0.246 119 R C 0.869 177.125 176.300 -0.073 0.000 1.146 119 R CA 2.092 58.062 56.100 -0.217 0.000 0.962 119 R CB -2.503 27.654 30.300 -0.238 0.000 0.863 119 R HN 0.515 nan 8.270 nan 0.000 0.442 120 P HA 0.080 nan 4.420 nan 0.000 0.233 120 P C 1.572 178.895 177.300 0.039 0.000 1.167 120 P CA 1.382 64.493 63.100 0.017 0.000 0.770 120 P CB -0.190 31.518 31.700 0.013 0.000 0.837 121 L N -0.019 121.230 121.223 0.043 0.000 2.240 121 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 121 L C 1.742 178.717 176.870 0.175 0.000 1.106 121 L CA 1.343 56.234 54.840 0.086 0.000 0.793 121 L CB -1.638 40.471 42.059 0.083 0.000 0.927 121 L HN 0.006 nan 8.230 nan 0.000 0.446 122 V N -3.885 116.119 119.914 0.151 0.000 2.743 122 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 122 V C 0.756 176.894 176.094 0.073 0.000 1.057 122 V CA -0.299 62.089 62.300 0.146 0.000 1.006 122 V CB 1.049 32.847 31.823 -0.042 0.000 1.024 122 V HN 0.431 nan 8.190 nan 0.000 0.473 123 D N 1.041 121.434 120.400 -0.011 0.000 2.194 123 D HA 0.119 4.759 4.640 -0.000 0.000 0.204 123 D C 0.175 176.447 176.300 -0.047 0.000 0.964 123 D CA 1.598 55.554 54.000 -0.073 0.000 0.846 123 D CB 0.290 40.891 40.800 -0.332 0.000 0.962 123 D HN 0.877 nan 8.370 nan 0.000 0.490 124 D N -1.719 118.636 120.400 -0.075 0.000 2.745 124 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 124 D C -1.513 174.795 176.300 0.012 0.000 1.237 124 D CA -0.688 53.304 54.000 -0.013 0.000 0.781 124 D CB 0.878 41.675 40.800 -0.004 0.000 1.575 124 D HN -0.064 nan 8.370 nan 0.000 0.482 125 Y N 0.111 120.334 120.300 -0.128 0.000 2.677 125 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 125 Y C -0.558 175.253 175.900 -0.148 0.000 1.154 125 Y CA -0.842 57.160 58.100 -0.164 0.000 1.070 125 Y CB 0.362 38.727 38.460 -0.158 0.000 1.294 125 Y HN 0.059 nan 8.280 nan 0.000 0.475 126 V N -0.161 119.647 119.914 -0.177 0.000 2.743 126 V HA 0.201 4.321 4.120 -0.000 0.000 0.237 126 V C -0.028 175.924 176.094 -0.236 0.000 1.113 126 V CA 0.431 62.566 62.300 -0.275 0.000 1.141 126 V CB 0.591 32.266 31.823 -0.246 0.000 0.873 126 V HN 0.572 nan 8.190 nan 0.000 0.486 127 V N 0.942 120.771 119.914 -0.141 0.000 2.581 127 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 127 V C -0.950 175.256 176.094 0.186 0.000 1.041 127 V CA -0.765 61.507 62.300 -0.047 0.000 0.907 127 V CB 1.838 33.545 31.823 -0.193 0.000 0.994 127 V HN 0.328 nan 8.190 nan 0.000 0.442 128 D N 4.101 124.586 120.400 0.142 0.000 2.280 128 D HA 0.425 5.065 4.640 -0.000 0.000 0.243 128 D C -0.767 175.492 176.300 -0.069 0.000 1.129 128 D CA -0.095 53.957 54.000 0.087 0.000 0.848 128 D CB 1.833 42.696 40.800 0.105 0.000 1.107 128 D HN 0.172 nan 8.370 nan 0.000 0.471 129 I N 3.511 124.001 120.570 -0.133 0.000 2.509 129 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 129 I C -2.289 173.731 176.117 -0.161 0.000 1.020 129 I CA -2.552 58.607 61.300 -0.235 0.000 1.088 129 I CB 1.600 39.394 38.000 -0.344 0.000 1.267 129 I HN -0.073 nan 8.210 nan 0.000 0.430 130 P HA 0.110 nan 4.420 nan 0.000 0.269 130 P C 0.544 177.798 177.300 -0.077 0.000 1.209 130 P CA -0.083 62.968 63.100 -0.082 0.000 0.776 130 P CB 0.786 32.452 31.700 -0.056 0.000 0.876 131 Q N 2.366 122.133 119.800 -0.055 0.000 2.181 131 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 131 Q C 0.832 176.822 176.000 -0.017 0.000 0.980 131 Q CA 2.291 58.069 55.803 -0.041 0.000 0.862 131 Q CB -0.692 28.029 28.738 -0.029 0.000 0.905 131 Q HN 0.584 nan 8.270 nan 0.000 0.429 132 D N -2.456 117.940 120.400 -0.007 0.000 2.328 132 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 132 D C -0.448 175.876 176.300 0.039 0.000 1.072 132 D CA 0.046 54.057 54.000 0.019 0.000 0.850 132 D CB 0.183 40.992 40.800 0.014 0.000 0.922 132 D HN -0.108 nan 8.370 nan 0.000 0.516 133 T N 0.735 115.297 114.554 0.013 0.000 2.767 133 T HA 0.096 4.446 4.350 -0.000 0.000 0.284 133 T C -0.950 173.781 174.700 0.052 0.000 0.973 133 T CA -0.807 61.312 62.100 0.031 0.000 0.996 133 T CB 0.903 69.753 68.868 -0.031 0.000 0.927 133 T HN 0.219 nan 8.240 nan 0.000 0.456 134 W N 5.734 127.001 121.300 -0.055 0.000 2.322 134 W HA 0.440 5.100 4.660 -0.000 0.000 0.307 134 W C -1.273 175.200 176.519 -0.077 0.000 1.220 134 W CA -1.013 56.292 57.345 -0.066 0.000 1.210 134 W CB 0.291 29.720 29.460 -0.053 0.000 1.223 134 W HN 0.553 nan 8.180 nan 0.000 0.511 135 I N 6.254 126.406 120.570 -0.696 0.000 2.297 135 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 135 I C 0.488 176.229 176.117 -0.627 0.000 1.033 135 I CA -0.288 60.679 61.300 -0.554 0.000 1.253 135 I CB 0.950 38.532 38.000 -0.697 0.000 1.396 135 I HN 0.160 nan 8.210 nan 0.000 0.476 136 E N 7.025 127.048 120.200 -0.295 0.000 2.052 136 E HA 0.154 4.504 4.350 -0.000 0.000 0.283 136 E C -0.347 176.005 176.600 -0.414 0.000 1.071 136 E CA -0.419 55.856 56.400 -0.208 0.000 0.851 136 E CB 0.876 30.547 29.700 -0.048 0.000 1.066 136 E HN 0.429 nan 8.360 nan 0.000 0.396 137 Q N 3.425 122.866 119.800 -0.599 0.000 2.340 137 Q HA 0.104 4.444 4.340 -0.000 0.000 0.249 137 Q C -1.396 173.978 176.000 -1.044 0.000 0.957 137 Q CA -1.650 53.535 55.803 -1.030 0.000 0.882 137 Q CB 0.563 28.262 28.738 -1.732 0.000 1.235 137 Q HN 0.268 nan 8.270 nan 0.000 0.439 138 P HA -0.165 nan 4.420 nan 0.000 0.218 138 P C 0.752 177.557 177.300 -0.825 0.000 1.146 138 P CA 1.569 63.992 63.100 -1.129 0.000 0.813 138 P CB -0.131 30.467 31.700 -1.837 0.000 0.778 139 W N 0.149 121.127 121.300 -0.538 0.000 2.800 139 W HA 0.124 4.784 4.660 -0.000 0.000 0.249 139 W C 0.664 177.186 176.519 0.005 0.000 1.294 139 W CA 0.421 57.709 57.345 -0.094 0.000 1.402 139 W CB -1.427 28.041 29.460 0.013 0.000 1.126 139 W HN -0.172 nan 8.180 nan 0.000 0.652 140 D N 0.422 120.787 120.400 -0.059 0.000 2.349 140 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 140 D C 0.788 177.095 176.300 0.011 0.000 1.063 140 D CA 0.541 54.566 54.000 0.043 0.000 0.847 140 D CB 0.007 40.813 40.800 0.009 0.000 0.933 140 D HN 0.221 nan 8.370 nan 0.000 0.513 141 M N -0.766 118.815 119.600 -0.032 0.000 2.852 141 M HA 0.651 5.131 4.480 -0.000 0.000 0.301 141 M C 0.278 176.621 176.300 0.072 0.000 1.229 141 M CA -0.833 54.462 55.300 -0.008 0.000 0.832 141 M CB 2.641 35.192 32.600 -0.082 0.000 1.726 141 M HN -0.141 nan 8.290 nan 0.000 0.497 142 G N -0.391 108.450 108.800 0.069 0.000 2.576 142 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 142 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 142 G C -2.018 172.928 174.900 0.078 0.000 1.442 142 G CA -0.638 44.526 45.100 0.106 0.000 0.792 142 G HN 0.478 nan 8.290 nan 0.000 0.491 143 V N 1.507 121.473 119.914 0.087 0.000 2.322 143 V HA 0.508 4.628 4.120 -0.000 0.000 0.258 143 V C 0.649 176.784 176.094 0.069 0.000 1.074 143 V CA -0.295 62.045 62.300 0.067 0.000 0.909 143 V CB 0.055 31.919 31.823 0.069 0.000 1.090 143 V HN 1.026 nan 8.190 nan 0.000 0.486 144 V N 2.160 122.113 119.914 0.064 0.000 3.126 144 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 144 V C -0.414 175.745 176.094 0.109 0.000 1.138 144 V CA -1.269 61.088 62.300 0.095 0.000 1.034 144 V CB 1.992 33.871 31.823 0.093 0.000 1.075 144 V HN 0.475 nan 8.190 nan 0.000 0.442 145 F N 1.934 121.891 119.950 0.012 0.000 2.578 145 F HA 0.543 5.070 4.527 -0.000 0.000 0.376 145 F C -0.105 175.698 175.800 0.005 0.000 1.085 145 F CA 0.362 58.367 58.000 0.008 0.000 1.260 145 F CB 0.604 39.608 39.000 0.007 0.000 1.095 145 F HN 0.406 nan 8.300 nan 0.000 0.573 146 V N 7.965 127.430 119.914 -0.748 0.000 2.443 146 V HA 0.298 4.418 4.120 -0.000 0.000 0.293 146 V C -1.986 173.622 176.094 -0.810 0.000 1.021 146 V CA -1.726 60.248 62.300 -0.544 0.000 0.848 146 V CB 1.290 32.946 31.823 -0.278 0.000 0.998 146 V HN 0.691 nan 8.190 nan 0.000 0.424 147 P HA 0.214 nan 4.420 nan 0.000 0.266 147 P C -2.497 174.691 177.300 -0.187 0.000 1.193 147 P CA -0.519 62.420 63.100 -0.269 0.000 0.770 147 P CB -0.135 31.555 31.700 -0.016 0.000 0.836 148 P HA 0.203 nan 4.420 nan 0.000 0.275 148 P C 0.834 178.111 177.300 -0.039 0.000 1.228 148 P CA -0.157 62.905 63.100 -0.063 0.000 0.786 148 P CB 0.446 32.136 31.700 -0.018 0.000 0.927 149 I N -0.389 120.158 120.570 -0.038 0.000 2.361 149 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 149 I C 1.561 177.670 176.117 -0.013 0.000 1.133 149 I CA 1.344 62.628 61.300 -0.026 0.000 1.413 149 I CB -0.605 37.379 38.000 -0.027 0.000 1.073 149 I HN 0.458 nan 8.210 nan 0.000 0.424 150 S N 0.000 115.694 115.700 -0.009 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 150 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517