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 2fit_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS XQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDFHXXX XXXXXXXXXX XXXFPASWRS EEEXAAEAAA LRVYFQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.383 174.600 -0.362 0.000 1.055 2 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 3 F N 2.219 122.034 119.950 -0.224 0.000 2.522 3 F HA 0.654 5.183 4.527 0.003 0.000 0.324 3 F C 0.138 175.820 175.800 -0.196 0.000 1.077 3 F CA -0.805 56.946 58.000 -0.416 0.000 0.944 3 F CB 1.192 39.677 39.000 -0.858 0.000 1.175 3 F HN -0.097 nan 8.300 nan 0.000 0.468 4 R N 2.156 122.672 120.500 0.026 0.000 2.460 4 R HA 0.572 4.913 4.340 0.003 0.000 0.303 4 R C -1.965 174.546 176.300 0.351 0.000 0.968 4 R CA -0.453 55.751 56.100 0.172 0.000 0.889 4 R CB 0.911 31.290 30.300 0.131 0.000 1.123 4 R HN 0.596 nan 8.270 nan 0.000 0.455 5 F N 5.349 125.341 119.950 0.071 0.000 3.050 5 F HA 0.381 4.910 4.527 0.003 0.000 0.382 5 F C 0.154 175.871 175.800 -0.138 0.000 1.246 5 F CA 0.391 58.322 58.000 -0.114 0.000 1.217 5 F CB 0.813 39.783 39.000 -0.050 0.000 1.795 5 F HN 0.877 nan 8.300 nan 0.000 0.622 6 G N 3.759 112.472 108.800 -0.145 0.000 2.514 6 G HA2 -0.267 3.694 3.960 0.003 0.000 0.265 6 G HA3 -0.267 3.694 3.960 0.003 0.000 0.265 6 G C 0.208 174.972 174.900 -0.226 0.000 1.150 6 G CA 0.194 45.118 45.100 -0.292 0.000 0.959 6 G HN 0.454 nan 8.290 nan 0.000 0.556 7 Q N 2.535 122.131 119.800 -0.339 0.000 2.201 7 Q HA 0.185 4.526 4.340 0.003 0.000 0.217 7 Q C 0.584 176.533 176.000 -0.085 0.000 0.860 7 Q CA 0.643 56.350 55.803 -0.160 0.000 0.984 7 Q CB -0.032 28.654 28.738 -0.086 0.000 1.095 7 Q HN 0.884 nan 8.270 nan 0.000 0.477 8 H N -1.909 117.189 119.070 0.047 0.000 2.690 8 H HA 0.510 5.068 4.556 0.003 0.000 0.368 8 H C -0.617 174.774 175.328 0.106 0.000 1.150 8 H CA -1.038 55.053 56.048 0.073 0.000 1.174 8 H CB 1.295 31.104 29.762 0.077 0.000 1.684 8 H HN -0.093 nan 8.280 nan 0.000 0.538 9 L N 2.706 124.066 121.223 0.228 0.000 2.326 9 L HA 0.215 4.557 4.340 0.003 0.000 0.278 9 L C 0.006 176.977 176.870 0.169 0.000 1.092 9 L CA -0.810 54.126 54.840 0.159 0.000 0.810 9 L CB 0.919 43.032 42.059 0.090 0.000 1.153 9 L HN 0.453 nan 8.230 nan 0.000 0.439 10 I N 3.037 123.706 120.570 0.165 0.000 2.359 10 I HA 0.267 4.439 4.170 0.003 0.000 0.294 10 I C 0.276 176.448 176.117 0.092 0.000 0.987 10 I CA -0.636 60.734 61.300 0.117 0.000 1.225 10 I CB 1.400 39.464 38.000 0.107 0.000 1.366 10 I HN 0.560 nan 8.210 nan 0.000 0.466 11 K N 7.574 128.002 120.400 0.047 0.000 2.326 11 K HA 0.189 4.511 4.320 0.003 0.000 0.275 11 K C -1.428 175.193 176.600 0.035 0.000 1.018 11 K CA -1.257 55.059 56.287 0.048 0.000 0.962 11 K CB 0.731 33.243 32.500 0.020 0.000 0.953 11 K HN 0.313 nan 8.250 nan 0.000 0.475 12 P HA -0.183 nan 4.420 nan 0.000 0.223 12 P C 0.888 178.178 177.300 -0.018 0.000 1.144 12 P CA 1.138 64.277 63.100 0.065 0.000 0.783 12 P CB 0.075 31.878 31.700 0.172 0.000 0.771 13 S N -0.513 115.185 115.700 -0.003 0.000 2.447 13 S HA -0.082 4.390 4.470 0.003 0.000 0.233 13 S C 1.688 176.278 174.600 -0.016 0.000 1.006 13 S CA 1.230 59.426 58.200 -0.006 0.000 0.957 13 S CB -1.516 61.683 63.200 -0.002 0.000 0.773 13 S HN 0.193 nan 8.310 nan 0.000 0.507 14 V N -1.577 118.312 119.914 -0.042 0.000 3.621 14 V HA 0.490 4.612 4.120 0.003 0.000 0.285 14 V C 0.262 176.327 176.094 -0.048 0.000 1.346 14 V CA -0.542 61.737 62.300 -0.035 0.000 1.104 14 V CB -0.279 31.509 31.823 -0.058 0.000 0.913 14 V HN 0.280 nan 8.190 nan 0.000 0.432 15 V N 2.528 122.356 119.914 -0.144 0.000 2.370 15 V HA 0.399 4.521 4.120 0.003 0.000 0.279 15 V C 0.616 176.615 176.094 -0.159 0.000 1.029 15 V CA -0.240 61.874 62.300 -0.309 0.000 0.870 15 V CB 0.886 32.272 31.823 -0.728 0.000 0.984 15 V HN 0.589 nan 8.190 nan 0.000 0.451 16 F N 4.269 124.115 119.950 -0.173 0.000 2.678 16 F HA 0.726 5.255 4.527 0.003 0.000 0.305 16 F C -0.373 175.311 175.800 -0.193 0.000 1.090 16 F CA -0.456 57.475 58.000 -0.115 0.000 1.272 16 F CB 0.351 39.333 39.000 -0.031 0.000 1.060 16 F HN 0.361 nan 8.300 nan 0.000 0.576 17 L N 1.428 122.356 121.223 -0.491 0.000 2.592 17 L HA 0.514 4.856 4.340 0.003 0.000 0.258 17 L C -1.477 175.208 176.870 -0.309 0.000 0.926 17 L CA -0.920 53.647 54.840 -0.456 0.000 0.885 17 L CB 2.080 43.662 42.059 -0.795 0.000 1.380 17 L HN 0.156 nan 8.230 nan 0.000 0.415 18 K N 2.345 122.664 120.400 -0.134 0.000 2.513 18 K HA 0.816 5.138 4.320 0.003 0.000 0.251 18 K C -1.088 175.522 176.600 0.016 0.000 0.939 18 K CA -0.121 56.182 56.287 0.027 0.000 0.793 18 K CB 1.841 34.441 32.500 0.168 0.000 1.241 18 K HN 0.811 nan 8.250 nan 0.000 0.431 19 T N -0.653 113.925 114.554 0.040 0.000 2.804 19 T HA 0.306 4.658 4.350 0.003 0.000 0.272 19 T C 0.817 175.545 174.700 0.047 0.000 0.986 19 T CA -0.693 61.424 62.100 0.028 0.000 0.999 19 T CB 1.057 69.933 68.868 0.013 0.000 1.307 19 T HN 0.489 nan 8.240 nan 0.000 0.586 20 E N -0.066 120.157 120.200 0.037 0.000 2.209 20 E HA 0.005 4.357 4.350 0.003 0.000 0.196 20 E C 1.506 178.133 176.600 0.045 0.000 0.993 20 E CA 1.079 57.499 56.400 0.033 0.000 0.819 20 E CB -0.220 29.497 29.700 0.028 0.000 0.745 20 E HN 0.566 nan 8.360 nan 0.000 0.477 21 L N -1.191 120.068 121.223 0.059 0.000 2.993 21 L HA 0.152 4.493 4.340 0.003 0.000 0.264 21 L C 0.409 177.348 176.870 0.115 0.000 1.154 21 L CA -0.032 54.854 54.840 0.077 0.000 0.972 21 L CB 0.823 42.919 42.059 0.061 0.000 1.373 21 L HN -0.191 nan 8.230 nan 0.000 0.564 22 S N -0.152 115.617 115.700 0.114 0.000 2.697 22 S HA 0.812 5.284 4.470 0.003 0.000 0.289 22 S C -1.144 173.576 174.600 0.200 0.000 1.149 22 S CA -0.476 57.799 58.200 0.125 0.000 0.850 22 S CB 2.445 65.638 63.200 -0.011 0.000 1.151 22 S HN 0.114 nan 8.310 nan 0.000 0.491 23 F N -1.262 118.618 119.950 -0.116 0.000 2.668 23 F HA 0.929 5.458 4.527 0.003 0.000 0.309 23 F C -1.096 174.456 175.800 -0.412 0.000 1.117 23 F CA -1.384 56.463 58.000 -0.254 0.000 0.951 23 F CB 0.756 39.641 39.000 -0.192 0.000 1.323 23 F HN 0.725 nan 8.300 nan 0.000 0.451 24 A N 2.994 125.441 122.820 -0.623 0.000 2.371 24 A HA 0.898 5.219 4.320 0.003 0.000 0.311 24 A C -1.351 175.622 177.584 -1.018 0.000 1.068 24 A CA -0.779 50.703 52.037 -0.925 0.000 0.744 24 A CB 1.441 19.763 19.000 -1.130 0.000 1.239 24 A HN 1.402 nan 8.150 nan 0.000 0.435 25 L N 0.798 121.617 121.223 -0.673 0.000 2.327 25 L HA 0.967 5.309 4.340 0.003 0.000 0.258 25 L C -0.207 176.637 176.870 -0.044 0.000 1.024 25 L CA -1.211 53.426 54.840 -0.338 0.000 0.825 25 L CB 1.645 43.504 42.059 -0.332 0.000 1.386 25 L HN 0.672 nan 8.230 nan 0.000 0.417 26 V N -0.865 119.083 119.914 0.058 0.000 2.863 26 V HA 0.524 4.646 4.120 0.003 0.000 0.307 26 V C -0.235 175.775 176.094 -0.139 0.000 1.061 26 V CA -0.381 61.925 62.300 0.011 0.000 1.024 26 V CB 1.272 33.111 31.823 0.027 0.000 1.049 26 V HN 0.932 nan 8.190 nan 0.000 0.471 27 N N 0.958 119.540 118.700 -0.197 0.000 2.492 27 N HA 0.466 5.208 4.740 0.003 0.000 0.289 27 N C 0.809 176.210 175.510 -0.182 0.000 1.133 27 N CA -0.658 52.255 53.050 -0.230 0.000 0.961 27 N CB 1.601 39.888 38.487 -0.334 0.000 1.186 27 N HN 0.795 nan 8.380 nan 0.000 0.493 28 R N 1.243 121.647 120.500 -0.159 0.000 2.073 28 R HA 0.051 4.393 4.340 0.003 0.000 0.229 28 R C -0.287 175.921 176.300 -0.153 0.000 1.120 28 R CA 1.447 57.438 56.100 -0.181 0.000 0.967 28 R CB 0.273 30.499 30.300 -0.123 0.000 0.862 28 R HN 0.435 nan 8.270 nan 0.000 0.436 29 K N 1.410 121.772 120.400 -0.065 0.000 2.679 29 K HA 0.297 4.619 4.320 0.003 0.000 0.188 29 K C -2.545 174.061 176.600 0.009 0.000 1.055 29 K CA -1.789 54.501 56.287 0.005 0.000 1.006 29 K CB 1.958 34.507 32.500 0.082 0.000 1.317 29 K HN 0.155 nan 8.250 nan 0.000 0.584 30 P HA -0.058 nan 4.420 nan 0.000 0.271 30 P C 1.154 178.532 177.300 0.129 0.000 1.220 30 P CA -0.186 62.930 63.100 0.026 0.000 0.768 30 P CB 1.334 32.989 31.700 -0.075 0.000 0.848 31 V N 2.649 122.737 119.914 0.290 0.000 2.759 31 V HA -0.049 4.073 4.120 0.003 0.000 0.256 31 V C 0.781 176.871 176.094 -0.008 0.000 1.080 31 V CA 1.524 63.867 62.300 0.072 0.000 1.101 31 V CB -0.882 30.914 31.823 -0.045 0.000 0.698 31 V HN 0.450 nan 8.190 nan 0.000 0.477 32 V N -6.064 113.839 119.914 -0.018 0.000 3.147 32 V HA 0.688 4.809 4.120 0.003 0.000 0.306 32 V C -3.200 172.824 176.094 -0.117 0.000 1.209 32 V CA -2.636 59.623 62.300 -0.068 0.000 1.023 32 V CB 1.228 32.992 31.823 -0.099 0.000 1.059 32 V HN 0.049 nan 8.190 nan 0.000 0.435 33 P HA 0.374 nan 4.420 nan 0.000 0.264 33 P C 0.939 177.821 177.300 -0.696 0.000 1.193 33 P CA 2.087 65.005 63.100 -0.305 0.000 0.763 33 P CB 0.740 32.365 31.700 -0.126 0.000 0.810 34 G N 1.693 109.806 108.800 -1.145 0.000 2.157 34 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 34 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 34 G C 0.195 174.827 174.900 -0.447 0.000 0.979 34 G CA -0.097 44.155 45.100 -1.413 0.000 0.650 34 G HN 0.829 nan 8.290 nan 0.000 0.529 35 H N 0.494 119.347 119.070 -0.362 0.000 3.082 35 H HA 0.446 5.004 4.556 0.003 0.000 0.275 35 H C 0.668 175.927 175.328 -0.114 0.000 1.032 35 H CA 0.164 56.103 56.048 -0.180 0.000 1.477 35 H CB 0.446 30.136 29.762 -0.121 0.000 1.520 35 H HN 0.608 nan 8.280 nan 0.000 0.521 36 V N 3.432 123.373 119.914 0.045 0.000 3.158 36 V HA 0.604 4.726 4.120 0.003 0.000 0.315 36 V C -0.732 175.347 176.094 -0.026 0.000 1.148 36 V CA -1.152 61.141 62.300 -0.012 0.000 1.042 36 V CB 2.277 34.220 31.823 0.200 0.000 1.101 36 V HN 0.617 nan 8.190 nan 0.000 0.448 37 L N 1.083 122.213 121.223 -0.156 0.000 2.370 37 L HA 0.799 5.140 4.340 0.003 0.000 0.266 37 L C -1.139 175.514 176.870 -0.361 0.000 1.002 37 L CA -0.904 53.778 54.840 -0.264 0.000 0.818 37 L CB 2.267 44.048 42.059 -0.463 0.000 1.325 37 L HN 0.533 nan 8.230 nan 0.000 0.418 38 V N 0.990 120.705 119.914 -0.332 0.000 2.531 38 V HA 0.546 4.668 4.120 0.003 0.000 0.301 38 V C -0.521 175.333 176.094 -0.400 0.000 1.034 38 V CA -0.509 61.549 62.300 -0.403 0.000 0.865 38 V CB 1.694 33.353 31.823 -0.273 0.000 0.995 38 V HN 0.922 nan 8.190 nan 0.000 0.424 39 C N 5.251 124.213 119.300 -0.563 0.000 2.898 39 C HA 0.718 5.180 4.460 0.003 0.000 0.304 39 C C -2.771 172.128 174.990 -0.152 0.000 1.237 39 C CA -1.754 57.057 59.018 -0.345 0.000 1.529 39 C CB 2.362 29.798 27.740 -0.507 0.000 2.021 39 C HN 0.608 nan 8.230 nan 0.000 0.474 40 P HA 0.225 nan 4.420 nan 0.000 0.278 40 P C 0.462 178.034 177.300 0.452 0.000 1.238 40 P CA -0.032 63.201 63.100 0.220 0.000 0.794 40 P CB 0.897 32.702 31.700 0.174 0.000 0.955 41 L N 0.804 122.271 121.223 0.407 0.000 2.083 41 L HA -0.085 4.257 4.340 0.003 0.000 0.209 41 L C 1.792 178.856 176.870 0.323 0.000 1.083 41 L CA 1.266 56.364 54.840 0.430 0.000 0.752 41 L CB -0.392 41.799 42.059 0.219 0.000 0.899 41 L HN 0.425 nan 8.230 nan 0.000 0.433 42 R N 2.069 122.688 120.500 0.197 0.000 2.370 42 R HA 0.087 4.429 4.340 0.003 0.000 0.309 42 R C -2.172 174.124 176.300 -0.008 0.000 1.059 42 R CA -1.500 54.652 56.100 0.087 0.000 0.981 42 R CB 0.603 30.923 30.300 0.033 0.000 0.972 42 R HN -0.116 nan 8.270 nan 0.000 0.437 43 P HA 0.011 nan 4.420 nan 0.000 0.260 43 P C -0.515 176.559 177.300 -0.376 0.000 1.651 43 P CA -0.122 62.744 63.100 -0.389 0.000 1.139 43 P CB 0.425 32.124 31.700 -0.002 0.000 1.756 44 V N 0.844 120.499 119.914 -0.433 0.000 2.713 44 V HA 0.357 4.479 4.120 0.003 0.000 0.307 44 V C 1.438 177.405 176.094 -0.211 0.000 1.052 44 V CA -0.493 61.668 62.300 -0.231 0.000 0.967 44 V CB 2.154 33.892 31.823 -0.141 0.000 1.019 44 V HN 0.345 nan 8.190 nan 0.000 0.459 45 E N 2.376 122.495 120.200 -0.135 0.000 2.051 45 E HA 0.044 4.396 4.350 0.003 0.000 0.189 45 E C 0.474 177.030 176.600 -0.073 0.000 0.979 45 E CA 0.351 56.699 56.400 -0.087 0.000 0.803 45 E CB 0.360 30.023 29.700 -0.063 0.000 0.761 45 E HN 0.703 nan 8.360 nan 0.000 0.451 46 R N -0.240 120.168 120.500 -0.154 0.000 2.778 46 R HA 0.135 4.477 4.340 0.003 0.000 0.277 46 R C 0.618 176.822 176.300 -0.160 0.000 0.977 46 R CA -0.539 55.448 56.100 -0.188 0.000 0.950 46 R CB 0.470 30.521 30.300 -0.416 0.000 1.165 46 R HN 0.129 nan 8.270 nan 0.000 0.474 47 F N 3.380 123.233 119.950 -0.162 0.000 2.161 47 F HA -0.217 4.311 4.527 0.002 0.000 0.300 47 F C 2.346 178.114 175.800 -0.054 0.000 1.089 47 F CA 2.073 60.042 58.000 -0.052 0.000 1.282 47 F CB -0.216 38.807 39.000 0.037 0.000 1.010 47 F HN 0.658 nan 8.300 nan 0.000 0.485 48 H N -2.026 117.026 119.070 -0.029 0.000 2.521 48 H HA -0.068 4.490 4.556 0.002 0.000 0.286 48 H C 0.932 176.193 175.328 -0.113 0.000 1.034 48 H CA 1.165 57.126 56.048 -0.146 0.000 1.278 48 H CB -0.631 29.092 29.762 -0.064 0.000 1.386 48 H HN 0.223 nan 8.280 nan 0.000 0.567 49 D N 1.238 121.481 120.400 -0.261 0.000 2.347 49 D HA 0.086 4.728 4.640 0.003 0.000 0.215 49 D C 0.897 177.157 176.300 -0.066 0.000 0.976 49 D CA 0.136 54.075 54.000 -0.101 0.000 0.884 49 D CB 0.328 41.035 40.800 -0.155 0.000 0.915 49 D HN 0.365 nan 8.370 nan 0.000 0.526 50 L N 1.179 122.349 121.223 -0.087 0.000 2.417 50 L HA 0.223 4.565 4.340 0.003 0.000 0.268 50 L C 1.039 177.876 176.870 -0.057 0.000 1.158 50 L CA -0.293 54.519 54.840 -0.047 0.000 0.819 50 L CB 0.833 42.890 42.059 -0.002 0.000 1.112 50 L HN -0.272 nan 8.230 nan 0.000 0.458 51 R N 2.377 122.864 120.500 -0.021 0.000 2.528 51 R HA 0.193 4.535 4.340 0.003 0.000 0.271 51 R C -1.602 174.689 176.300 -0.014 0.000 1.056 51 R CA -1.623 54.467 56.100 -0.018 0.000 1.117 51 R CB 0.248 30.547 30.300 -0.002 0.000 1.085 51 R HN 0.342 nan 8.270 nan 0.000 0.530 52 P HA -0.222 nan 4.420 nan 0.000 0.217 52 P C 0.511 177.826 177.300 0.025 0.000 1.151 52 P CA 1.370 64.467 63.100 -0.005 0.000 0.849 52 P CB 0.190 31.886 31.700 -0.007 0.000 0.787 53 D N -0.412 120.003 120.400 0.025 0.000 2.087 53 D HA -0.181 4.461 4.640 0.003 0.000 0.192 53 D C 1.849 178.181 176.300 0.055 0.000 0.993 53 D CA 1.325 55.347 54.000 0.035 0.000 0.828 53 D CB -0.430 40.386 40.800 0.026 0.000 0.968 53 D HN 0.217 nan 8.370 nan 0.000 0.448 54 E N -0.498 119.735 120.200 0.055 0.000 2.153 54 E HA -0.111 4.241 4.350 0.003 0.000 0.194 54 E C 2.289 178.966 176.600 0.128 0.000 0.988 54 E CA 0.528 56.975 56.400 0.078 0.000 0.811 54 E CB 0.157 29.898 29.700 0.069 0.000 0.746 54 E HN 0.147 nan 8.360 nan 0.000 0.466 55 V N 1.387 121.385 119.914 0.140 0.000 2.307 55 V HA -0.273 3.848 4.120 0.003 0.000 0.245 55 V C 2.330 178.602 176.094 0.297 0.000 1.045 55 V CA 1.889 64.347 62.300 0.264 0.000 1.024 55 V CB -0.691 31.218 31.823 0.144 0.000 0.651 55 V HN 0.327 nan 8.190 nan 0.000 0.449 56 A N -0.447 122.476 122.820 0.172 0.000 1.858 56 A HA -0.310 4.012 4.320 0.003 0.000 0.216 56 A C 2.221 179.894 177.584 0.149 0.000 1.190 56 A CA 2.083 54.211 52.037 0.153 0.000 0.617 56 A CB -0.801 18.253 19.000 0.090 0.000 0.827 56 A HN 0.582 nan 8.150 nan 0.000 0.443 57 D N -0.482 119.982 120.400 0.107 0.000 2.104 57 D HA -0.166 4.476 4.640 0.003 0.000 0.194 57 D C 1.923 178.250 176.300 0.045 0.000 0.994 57 D CA 1.676 55.719 54.000 0.072 0.000 0.830 57 D CB -0.108 40.726 40.800 0.057 0.000 0.959 57 D HN 0.262 nan 8.370 nan 0.000 0.452 58 L N 0.124 121.373 121.223 0.043 0.000 2.013 58 L HA -0.191 4.151 4.340 0.003 0.000 0.212 58 L C 2.086 178.793 176.870 -0.273 0.000 1.073 58 L CA 1.723 56.492 54.840 -0.119 0.000 0.753 58 L CB -0.936 41.048 42.059 -0.125 0.000 0.890 58 L HN -0.001 nan 8.230 nan 0.000 0.432 59 F N -1.084 118.892 119.950 0.044 0.000 2.512 59 F HA -0.013 4.515 4.527 0.002 0.000 0.296 59 F C 2.507 178.310 175.800 0.005 0.000 1.110 59 F CA 0.704 58.711 58.000 0.011 0.000 1.446 59 F CB -0.314 38.688 39.000 0.003 0.000 1.092 59 F HN 0.153 nan 8.300 nan 0.000 0.554 60 Q N -0.409 119.469 119.800 0.131 0.000 2.123 60 Q HA -0.118 4.224 4.340 0.003 0.000 0.199 60 Q C 2.125 178.166 176.000 0.069 0.000 0.966 60 Q CA 1.895 57.754 55.803 0.093 0.000 0.845 60 Q CB -0.275 28.512 28.738 0.081 0.000 0.907 60 Q HN 0.261 nan 8.270 nan 0.000 0.439 61 T N 0.002 114.572 114.554 0.026 0.000 2.746 61 T HA -0.133 4.219 4.350 0.003 0.000 0.267 61 T C 1.850 176.565 174.700 0.025 0.000 1.039 61 T CA 1.653 63.752 62.100 -0.002 0.000 1.142 61 T CB -0.372 68.451 68.868 -0.076 0.000 0.866 61 T HN 0.304 nan 8.240 nan 0.000 0.444 62 T N 1.786 116.333 114.554 -0.012 0.000 2.759 62 T HA -0.140 4.212 4.350 0.003 0.000 0.269 62 T C 2.028 176.854 174.700 0.211 0.000 1.042 62 T CA 1.215 63.356 62.100 0.068 0.000 1.140 62 T CB -0.233 68.602 68.868 -0.055 0.000 0.864 62 T HN 0.434 nan 8.240 nan 0.000 0.455 63 Q N 0.500 120.379 119.800 0.132 0.000 2.079 63 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 63 Q C 2.463 178.579 176.000 0.193 0.000 0.974 63 Q CA 1.163 57.048 55.803 0.137 0.000 0.840 63 Q CB 0.027 28.811 28.738 0.076 0.000 0.898 63 Q HN 0.464 nan 8.270 nan 0.000 0.430 64 R N -0.574 120.047 120.500 0.201 0.000 2.075 64 R HA -0.091 4.251 4.340 0.003 0.000 0.232 64 R C 2.352 178.889 176.300 0.395 0.000 1.126 64 R CA 1.396 57.665 56.100 0.282 0.000 0.963 64 R CB -0.228 30.275 30.300 0.338 0.000 0.858 64 R HN 0.134 nan 8.270 nan 0.000 0.435 65 V N 0.302 120.451 119.914 0.391 0.000 2.358 65 V HA -0.150 3.972 4.120 0.003 0.000 0.246 65 V C 2.380 178.655 176.094 0.301 0.000 1.047 65 V CA 2.120 64.696 62.300 0.460 0.000 1.035 65 V CB -0.853 31.168 31.823 0.330 0.000 0.658 65 V HN 0.554 nan 8.190 nan 0.000 0.452 66 G N -0.540 108.431 108.800 0.285 0.000 2.418 66 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 66 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 66 G C 1.698 176.682 174.900 0.140 0.000 1.158 66 G CA 1.537 46.770 45.100 0.223 0.000 0.771 66 G HN 0.456 nan 8.290 nan 0.000 0.545 67 T N 0.615 115.256 114.554 0.144 0.000 2.788 67 T HA -0.102 4.250 4.350 0.003 0.000 0.268 67 T C 2.514 177.178 174.700 -0.059 0.000 1.044 67 T CA 1.218 63.349 62.100 0.052 0.000 1.139 67 T CB -0.182 68.718 68.868 0.053 0.000 0.867 67 T HN 0.066 nan 8.240 nan 0.000 0.454 68 V N 1.876 121.732 119.914 -0.096 0.000 2.283 68 V HA -0.136 3.986 4.120 0.003 0.000 0.243 68 V C 2.810 178.708 176.094 -0.327 0.000 1.039 68 V CA 1.755 63.845 62.300 -0.351 0.000 1.016 68 V CB -0.683 30.884 31.823 -0.426 0.000 0.650 68 V HN 0.518 nan 8.190 nan 0.000 0.449 69 V N -1.273 118.591 119.914 -0.083 0.000 2.490 69 V HA -0.232 3.890 4.120 0.003 0.000 0.250 69 V C 2.195 178.341 176.094 0.087 0.000 1.061 69 V CA 2.325 64.672 62.300 0.077 0.000 1.064 69 V CB -0.817 31.096 31.823 0.150 0.000 0.670 69 V HN 0.662 nan 8.190 nan 0.000 0.461 70 E N 0.657 120.852 120.200 -0.008 0.000 2.106 70 E HA -0.247 4.105 4.350 0.003 0.000 0.192 70 E C 2.275 178.826 176.600 -0.081 0.000 0.984 70 E CA 1.488 57.878 56.400 -0.017 0.000 0.806 70 E CB -0.044 29.651 29.700 -0.008 0.000 0.750 70 E HN 0.719 nan 8.360 nan 0.000 0.458 71 K N -0.668 119.634 120.400 -0.163 0.000 1.991 71 K HA -0.197 4.125 4.320 0.003 0.000 0.207 71 K C 2.304 178.669 176.600 -0.391 0.000 1.045 71 K CA 1.564 57.709 56.287 -0.237 0.000 0.937 71 K CB -0.237 32.104 32.500 -0.265 0.000 0.720 71 K HN 0.118 nan 8.250 nan 0.000 0.438 72 H N -0.666 118.049 119.070 -0.591 0.000 2.321 72 H HA -0.096 4.462 4.556 0.003 0.000 0.300 72 H C 0.968 175.840 175.328 -0.760 0.000 1.087 72 H CA 2.104 57.728 56.048 -0.706 0.000 1.319 72 H CB -0.036 29.197 29.762 -0.881 0.000 1.379 72 H HN 0.159 nan 8.280 nan 0.000 0.501 73 F N -0.530 119.217 119.950 -0.339 0.000 2.692 73 F HA 0.163 4.692 4.527 0.004 0.000 0.303 73 F C 0.161 175.889 175.800 -0.119 0.000 1.114 73 F CA 0.382 58.237 58.000 -0.241 0.000 1.361 73 F CB -0.426 38.509 39.000 -0.108 0.000 1.063 73 F HN 0.227 nan 8.300 nan 0.000 0.550 74 H N -1.059 118.012 119.070 0.001 0.000 2.756 74 H HA -0.114 4.444 4.556 0.003 0.000 0.315 74 H C 0.965 176.302 175.328 0.014 0.000 1.210 74 H CA 0.111 56.156 56.048 -0.006 0.000 1.150 74 H CB -1.378 28.369 29.762 -0.027 0.000 1.463 74 H HN 0.425 nan 8.280 nan 0.000 0.427 75 G N -0.486 108.357 108.800 0.073 0.000 2.511 75 G HA2 0.475 4.436 3.960 0.003 0.000 0.316 75 G HA3 0.475 4.436 3.960 0.003 0.000 0.316 75 G C 0.954 175.876 174.900 0.037 0.000 1.210 75 G CA -0.084 45.046 45.100 0.049 0.000 0.969 75 G HN 0.360 nan 8.290 nan 0.000 0.492 76 T N -3.372 111.199 114.554 0.028 0.000 3.043 76 T HA 0.490 4.841 4.350 0.003 0.000 0.272 76 T C 0.624 175.339 174.700 0.025 0.000 0.990 76 T CA 0.112 62.228 62.100 0.027 0.000 0.897 76 T CB 0.287 69.171 68.868 0.026 0.000 1.111 76 T HN 0.429 nan 8.240 nan 0.000 0.529 77 S N -0.104 115.606 115.700 0.017 0.000 2.688 77 S HA 0.806 5.278 4.470 0.003 0.000 0.275 77 S C -1.879 172.717 174.600 -0.006 0.000 1.175 77 S CA -0.930 57.283 58.200 0.022 0.000 0.818 77 S CB 1.538 64.749 63.200 0.019 0.000 1.157 77 S HN 0.305 nan 8.310 nan 0.000 0.482 78 L N 0.896 122.116 121.223 -0.006 0.000 2.472 78 L HA 0.616 4.958 4.340 0.003 0.000 0.260 78 L C -1.025 175.770 176.870 -0.125 0.000 0.963 78 L CA -0.447 54.312 54.840 -0.135 0.000 0.829 78 L CB 2.648 44.585 42.059 -0.204 0.000 1.348 78 L HN 0.556 nan 8.230 nan 0.000 0.408 79 T N 1.809 116.218 114.554 -0.241 0.000 2.792 79 T HA 0.641 4.993 4.350 0.003 0.000 0.280 79 T C -0.966 173.596 174.700 -0.228 0.000 0.990 79 T CA -0.241 61.791 62.100 -0.115 0.000 0.960 79 T CB 0.528 69.337 68.868 -0.100 0.000 0.939 79 T HN 0.099 nan 8.240 nan 0.000 0.439 80 F N 1.775 121.747 119.950 0.036 0.000 2.469 80 F HA 0.731 5.259 4.527 0.002 0.000 0.332 80 F C 0.743 176.580 175.800 0.062 0.000 1.103 80 F CA -0.500 57.539 58.000 0.065 0.000 0.979 80 F CB 2.108 41.164 39.000 0.093 0.000 1.137 80 F HN 0.499 nan 8.300 nan 0.000 0.463 84 D N 1.685 122.084 120.400 -0.000 0.000 2.483 84 D HA 0.501 5.143 4.640 0.003 0.000 0.220 84 D C 0.313 176.644 176.300 0.051 0.000 1.173 84 D CA 1.161 55.177 54.000 0.028 0.000 0.964 84 D CB 0.290 41.128 40.800 0.063 0.000 1.046 84 D HN 0.717 nan 8.370 nan 0.000 0.517 85 G N 3.475 112.301 108.800 0.043 0.000 2.459 85 G HA2 -0.143 3.819 3.960 0.003 0.000 0.685 85 G HA3 -0.143 3.819 3.960 0.003 0.000 0.685 85 G C -2.165 172.761 174.900 0.044 0.000 1.303 85 G CA -0.738 44.391 45.100 0.049 0.000 0.907 85 G HN 0.191 nan 8.290 nan 0.000 0.632 86 P HA -0.006 nan 4.420 nan 0.000 0.215 86 P C 1.363 178.684 177.300 0.035 0.000 1.153 86 P CA 1.645 64.768 63.100 0.037 0.000 0.853 86 P CB 0.158 31.878 31.700 0.033 0.000 0.788 87 E N -1.356 118.865 120.200 0.034 0.000 2.502 87 E HA 0.088 4.439 4.350 0.003 0.000 0.194 87 E C 1.732 178.349 176.600 0.028 0.000 1.062 87 E CA 0.462 56.879 56.400 0.029 0.000 0.867 87 E CB -0.636 29.081 29.700 0.028 0.000 0.888 87 E HN 0.170 nan 8.360 nan 0.000 0.510 88 A N -0.753 122.086 122.820 0.032 0.000 2.115 88 A HA 0.473 4.794 4.320 0.003 0.000 0.211 88 A C 1.722 179.323 177.584 0.029 0.000 1.169 88 A CA 0.780 52.834 52.037 0.029 0.000 0.787 88 A CB 0.214 19.233 19.000 0.032 0.000 0.858 88 A HN 0.270 nan 8.150 nan 0.000 0.474 89 G N -1.286 107.536 108.800 0.036 0.000 2.227 89 G HA2 -0.169 3.793 3.960 0.003 0.000 0.168 89 G HA3 -0.169 3.793 3.960 0.003 0.000 0.168 89 G C 0.113 175.054 174.900 0.068 0.000 1.006 89 G CA 0.137 45.263 45.100 0.043 0.000 0.684 89 G HN 0.591 nan 8.290 nan 0.000 0.489 90 Q N 0.461 120.302 119.800 0.068 0.000 2.304 90 Q HA 0.422 4.764 4.340 0.003 0.000 0.301 90 Q C 1.291 177.351 176.000 0.099 0.000 1.063 90 Q CA 1.386 57.244 55.803 0.092 0.000 0.947 90 Q CB 0.504 29.280 28.738 0.064 0.000 1.201 90 Q HN 0.287 nan 8.270 nan 0.000 0.389 91 T N 2.125 116.763 114.554 0.140 0.000 3.085 91 T HA 0.102 4.454 4.350 0.003 0.000 0.241 91 T C -0.250 174.491 174.700 0.070 0.000 0.988 91 T CA 0.122 62.286 62.100 0.107 0.000 1.117 91 T CB 0.528 69.475 68.868 0.133 0.000 0.978 91 T HN 0.477 nan 8.240 nan 0.000 0.454 92 V N 2.970 122.926 119.914 0.070 0.000 2.472 92 V HA 0.431 4.553 4.120 0.003 0.000 0.290 92 V C -0.668 175.391 176.094 -0.059 0.000 1.037 92 V CA -0.889 61.352 62.300 -0.098 0.000 0.908 92 V CB 1.200 32.800 31.823 -0.372 0.000 0.985 92 V HN 0.213 nan 8.190 nan 0.000 0.454 93 K N 5.906 126.253 120.400 -0.089 0.000 2.449 93 K HA 0.253 4.575 4.320 0.003 0.000 0.237 93 K C -0.591 175.998 176.600 -0.019 0.000 1.265 93 K CA 0.270 56.534 56.287 -0.038 0.000 1.193 93 K CB -0.460 32.013 32.500 -0.045 0.000 1.515 93 K HN 0.840 nan 8.250 nan 0.000 0.259 94 H N -0.708 118.320 119.070 -0.070 0.000 3.042 94 H HA 0.141 4.698 4.556 0.003 0.000 0.345 94 H C -0.902 174.529 175.328 0.173 0.000 1.052 94 H CA -0.969 55.075 56.048 -0.007 0.000 1.311 94 H CB 1.261 30.929 29.762 -0.156 0.000 1.810 94 H HN 0.108 nan 8.280 nan 0.000 0.505 95 V N 5.963 126.023 119.914 0.242 0.000 2.655 95 V HA 0.332 4.454 4.120 0.003 0.000 0.300 95 V C -0.747 175.565 176.094 0.363 0.000 1.044 95 V CA 0.598 63.028 62.300 0.217 0.000 1.095 95 V CB 0.495 32.408 31.823 0.150 0.000 0.952 95 V HN 0.948 nan 8.190 nan 0.000 0.485 96 H N 2.856 121.967 119.070 0.068 0.000 3.064 96 H HA 0.612 5.170 4.556 0.003 0.000 0.352 96 H C -1.815 173.408 175.328 -0.175 0.000 1.260 96 H CA -0.868 55.142 56.048 -0.063 0.000 1.160 96 H CB 1.282 31.025 29.762 -0.031 0.000 1.879 96 H HN 0.600 nan 8.280 nan 0.000 0.544 97 V N 2.533 122.338 119.914 -0.180 0.000 2.483 97 V HA 0.213 4.335 4.120 0.003 0.000 0.295 97 V C 0.194 176.206 176.094 -0.135 0.000 1.035 97 V CA -0.693 61.512 62.300 -0.159 0.000 0.896 97 V CB 1.259 32.996 31.823 -0.144 0.000 0.986 97 V HN 0.703 nan 8.190 nan 0.000 0.447 98 H N 2.981 122.106 119.070 0.091 0.000 2.527 98 H HA 0.471 5.029 4.556 0.003 0.000 0.321 98 H C -0.782 174.567 175.328 0.036 0.000 1.087 98 H CA -0.297 55.835 56.048 0.139 0.000 1.337 98 H CB 1.975 31.803 29.762 0.111 0.000 1.440 98 H HN 0.384 nan 8.280 nan 0.000 0.490 99 V N 5.944 125.927 119.914 0.115 0.000 2.350 99 V HA 0.177 4.299 4.120 0.003 0.000 0.285 99 V C -0.344 175.689 176.094 -0.102 0.000 1.014 99 V CA -0.650 61.570 62.300 -0.134 0.000 0.831 99 V CB 1.265 33.037 31.823 -0.086 0.000 1.000 99 V HN 0.424 nan 8.190 nan 0.000 0.433 100 L N 8.020 129.096 121.223 -0.245 0.000 2.342 100 L HA 0.564 4.906 4.340 0.003 0.000 0.276 100 L C -2.555 174.192 176.870 -0.204 0.000 0.997 100 L CA -1.383 53.335 54.840 -0.204 0.000 0.838 100 L CB 2.008 43.914 42.059 -0.255 0.000 1.224 100 L HN 0.391 nan 8.230 nan 0.000 0.416 101 P HA 0.269 nan 4.420 nan 0.000 0.271 101 P C -0.774 176.475 177.300 -0.084 0.000 1.216 101 P CA -0.336 62.703 63.100 -0.102 0.000 0.776 101 P CB 0.681 32.355 31.700 -0.043 0.000 0.881 102 R N 2.703 123.169 120.500 -0.057 0.000 2.803 102 R HA 0.614 4.955 4.340 0.003 0.000 0.276 102 R C 0.133 176.426 176.300 -0.011 0.000 0.978 102 R CA -0.773 55.303 56.100 -0.041 0.000 0.939 102 R CB 2.268 32.543 30.300 -0.042 0.000 1.179 102 R HN 0.587 nan 8.270 nan 0.000 0.472 103 K N -0.942 119.453 120.400 -0.007 0.000 2.522 103 K HA 0.695 5.016 4.320 0.003 0.000 0.275 103 K C -0.986 175.614 176.600 0.000 0.000 1.006 103 K CA -0.977 55.314 56.287 0.006 0.000 0.890 103 K CB 1.666 34.177 32.500 0.018 0.000 1.475 103 K HN 0.464 nan 8.250 nan 0.000 0.441 104 A N 0.327 123.149 122.820 0.003 0.000 2.524 104 A HA 0.446 4.768 4.320 0.003 0.000 0.250 104 A C 1.245 178.827 177.584 -0.003 0.000 1.078 104 A CA 0.914 52.951 52.037 0.000 0.000 0.761 104 A CB -1.217 17.784 19.000 0.002 0.000 1.012 104 A HN 1.464 nan 8.150 nan 0.000 0.500 105 G N 2.563 111.359 108.800 -0.005 0.000 2.162 105 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 105 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 105 G C 0.549 175.444 174.900 -0.009 0.000 0.976 105 G CA 1.038 46.133 45.100 -0.007 0.000 0.655 105 G HN 1.160 nan 8.290 nan 0.000 0.533 106 D N -1.119 119.274 120.400 -0.012 0.000 2.310 106 D HA 0.176 4.818 4.640 0.003 0.000 0.212 106 D C 2.036 178.323 176.300 -0.021 0.000 0.965 106 D CA 2.275 56.265 54.000 -0.016 0.000 0.879 106 D CB -0.977 39.811 40.800 -0.021 0.000 0.921 106 D HN 1.689 nan 8.370 nan 0.000 0.510 107 F N -1.150 118.788 119.950 -0.021 0.000 2.574 107 F HA -0.250 4.279 4.527 0.003 0.000 0.630 107 F C 1.511 177.292 175.800 -0.033 0.000 0.496 107 F CA 2.680 60.666 58.000 -0.023 0.000 0.836 107 F CB -2.518 36.471 39.000 -0.019 0.000 1.679 107 F HN 1.436 nan 8.300 nan 0.000 0.260 126 P HA 0.159 nan 4.420 nan 0.000 0.276 126 P C 0.581 177.917 177.300 0.060 0.000 1.213 126 P CA 2.397 65.436 63.100 -0.100 0.000 0.809 126 P CB 0.961 32.604 31.700 -0.095 0.000 0.737 127 A N 1.007 123.880 122.820 0.088 0.000 3.767 127 A HA -0.125 4.197 4.320 0.003 0.000 0.218 127 A C 1.384 179.048 177.584 0.132 0.000 1.562 127 A CA 0.743 52.840 52.037 0.100 0.000 1.098 127 A CB -1.888 17.170 19.000 0.096 0.000 0.802 127 A HN 0.462 nan 8.150 nan 0.000 0.373 128 S N -0.728 115.057 115.700 0.141 0.000 2.557 128 S HA 0.240 4.712 4.470 0.003 0.000 0.223 128 S C 0.057 174.741 174.600 0.140 0.000 0.969 128 S CA 0.400 58.665 58.200 0.107 0.000 0.927 128 S CB -0.286 62.951 63.200 0.062 0.000 0.806 128 S HN 0.711 nan 8.310 nan 0.000 0.489 129 W N 4.717 126.017 121.300 0.001 0.000 2.274 129 W HA 0.143 4.804 4.660 0.002 0.000 0.345 129 W C 0.459 176.978 176.519 -0.000 0.000 1.265 129 W CA 0.174 57.518 57.345 -0.001 0.000 1.293 129 W CB 0.468 29.928 29.460 -0.001 0.000 1.175 129 W HN 0.132 nan 8.180 nan 0.000 0.577 130 R N 3.568 123.444 120.500 -1.040 0.000 2.752 130 R HA 0.527 4.869 4.340 0.003 0.000 0.271 130 R C -0.673 174.680 176.300 -1.578 0.000 1.026 130 R CA -0.536 54.952 56.100 -1.019 0.000 0.901 130 R CB 0.556 30.620 30.300 -0.394 0.000 1.243 130 R HN 0.568 nan 8.270 nan 0.000 0.463 131 S N -0.548 114.598 115.700 -0.923 0.000 2.608 131 S HA 0.021 4.493 4.470 0.003 0.000 0.261 131 S C 0.887 175.286 174.600 -0.335 0.000 1.314 131 S CA -0.253 57.631 58.200 -0.527 0.000 0.992 131 S CB 1.191 64.290 63.200 -0.168 0.000 0.935 131 S HN 0.797 nan 8.310 nan 0.000 0.564 132 E N 0.305 120.393 120.200 -0.187 0.000 2.106 132 E HA -0.188 4.164 4.350 0.003 0.000 0.192 132 E C 1.964 178.506 176.600 -0.097 0.000 0.984 132 E CA 1.147 57.470 56.400 -0.129 0.000 0.806 132 E CB -0.116 29.546 29.700 -0.064 0.000 0.750 132 E HN 0.877 nan 8.360 nan 0.000 0.458 133 E N 0.807 120.962 120.200 -0.074 0.000 2.110 133 E HA -0.161 4.190 4.350 0.003 0.000 0.193 133 E C 0.770 177.339 176.600 -0.052 0.000 0.988 133 E CA 0.506 56.879 56.400 -0.045 0.000 0.804 133 E CB 0.146 29.832 29.700 -0.024 0.000 0.745 133 E HN 0.180 nan 8.360 nan 0.000 0.458 137 A N 0.588 123.402 122.820 -0.010 0.000 1.873 137 A HA -0.061 4.261 4.320 0.003 0.000 0.215 137 A C 1.820 179.406 177.584 0.004 0.000 1.186 137 A CA 2.083 54.119 52.037 -0.002 0.000 0.616 137 A CB -0.558 18.442 19.000 0.001 0.000 0.823 137 A HN 0.640 nan 8.150 nan 0.000 0.442 138 E N -0.120 120.090 120.200 0.016 0.000 2.085 138 E HA -0.151 4.201 4.350 0.003 0.000 0.194 138 E C 2.089 178.678 176.600 -0.018 0.000 0.994 138 E CA 1.115 57.538 56.400 0.038 0.000 0.801 138 E CB -0.255 29.496 29.700 0.085 0.000 0.743 138 E HN 0.530 nan 8.360 nan 0.000 0.453 139 A N 0.860 123.683 122.820 0.005 0.000 1.972 139 A HA -0.062 4.260 4.320 0.003 0.000 0.219 139 A C 2.307 179.911 177.584 0.033 0.000 1.169 139 A CA 1.613 53.675 52.037 0.042 0.000 0.635 139 A CB -0.563 18.503 19.000 0.110 0.000 0.810 139 A HN 0.410 nan 8.150 nan 0.000 0.446 140 A N -0.259 122.566 122.820 0.008 0.000 1.929 140 A HA 0.270 4.592 4.320 0.003 0.000 0.216 140 A C 2.436 180.000 177.584 -0.034 0.000 1.176 140 A CA 1.665 53.704 52.037 0.004 0.000 0.628 140 A CB -0.817 18.182 19.000 -0.003 0.000 0.816 140 A HN 0.961 nan 8.150 nan 0.000 0.444 141 A N -0.225 122.547 122.820 -0.080 0.000 1.969 141 A HA 0.029 4.351 4.320 0.003 0.000 0.218 141 A C 2.097 179.561 177.584 -0.200 0.000 1.169 141 A CA 1.327 53.267 52.037 -0.163 0.000 0.635 141 A CB -0.505 18.376 19.000 -0.198 0.000 0.810 141 A HN 0.462 nan 8.150 nan 0.000 0.445 142 L N -1.263 119.842 121.223 -0.197 0.000 2.156 142 L HA -0.094 4.248 4.340 0.003 0.000 0.208 142 L C 2.684 179.673 176.870 0.197 0.000 1.095 142 L CA 0.901 55.655 54.840 -0.145 0.000 0.770 142 L CB -0.408 41.286 42.059 -0.608 0.000 0.914 142 L HN 0.324 nan 8.230 nan 0.000 0.439 143 R N -0.506 120.108 120.500 0.190 0.000 2.193 143 R HA -0.103 4.239 4.340 0.003 0.000 0.229 143 R C 2.148 178.564 176.300 0.194 0.000 1.110 143 R CA 0.777 57.047 56.100 0.283 0.000 0.988 143 R CB -0.261 30.137 30.300 0.163 0.000 0.871 143 R HN 0.207 nan 8.270 nan 0.000 0.458 144 V N -0.162 119.768 119.914 0.027 0.000 2.515 144 V HA -0.220 3.902 4.120 0.003 0.000 0.250 144 V C 1.310 177.280 176.094 -0.206 0.000 1.058 144 V CA 1.516 63.732 62.300 -0.139 0.000 1.064 144 V CB -0.437 31.202 31.823 -0.307 0.000 0.675 144 V HN 0.298 nan 8.190 nan 0.000 0.461 145 Y N -1.769 118.419 120.300 -0.187 0.000 2.561 145 Y HA 0.079 4.631 4.550 0.003 0.000 0.291 145 Y C 1.580 177.204 175.900 -0.459 0.000 1.141 145 Y CA 0.688 58.569 58.100 -0.365 0.000 1.303 145 Y CB -0.168 37.955 38.460 -0.562 0.000 1.015 145 Y HN 0.254 nan 8.280 nan 0.000 0.547 146 F N -0.648 119.387 119.950 0.141 0.000 2.639 146 F HA 0.210 4.739 4.527 0.003 0.000 0.302 146 F C 0.943 176.781 175.800 0.063 0.000 1.097 146 F CA -0.732 57.334 58.000 0.109 0.000 1.294 146 F CB -0.263 38.815 39.000 0.129 0.000 1.027 146 F HN -0.097 nan 8.300 nan 0.000 0.550 147 Q N 0.000 119.879 119.800 0.132 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 147 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481