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 3kw1_1_D DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.270 176.300 -0.050 0.000 1.140 5 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 5 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 6 R N 1.539 122.022 120.500 -0.029 0.000 2.202 6 R HA 0.673 5.013 4.340 0.000 0.000 0.334 6 R C -0.099 176.162 176.300 -0.064 0.000 1.036 6 R CA -0.797 55.282 56.100 -0.036 0.000 0.878 6 R CB 0.749 31.045 30.300 -0.006 0.000 1.067 6 R HN 0.301 nan 8.270 nan 0.000 0.457 7 V N 3.479 123.336 119.914 -0.094 0.000 2.752 7 V HA 0.030 4.150 4.120 0.000 0.000 0.306 7 V C 1.631 177.692 176.094 -0.055 0.000 1.099 7 V CA 2.034 64.270 62.300 -0.106 0.000 1.240 7 V CB 0.566 32.327 31.823 -0.104 0.000 0.887 7 V HN 1.167 nan 8.190 nan 0.000 0.499 8 G N 1.973 110.747 108.800 -0.044 0.000 2.217 8 G HA2 -0.161 3.799 3.960 0.000 0.000 0.246 8 G HA3 -0.161 3.799 3.960 0.000 0.000 0.246 8 G C 0.243 175.158 174.900 0.025 0.000 0.990 8 G CA 0.586 45.682 45.100 -0.006 0.000 0.627 8 G HN 1.359 nan 8.290 nan 0.000 0.522 9 E N 0.607 120.826 120.200 0.031 0.000 2.413 9 E HA 0.617 4.967 4.350 0.000 0.000 0.263 9 E C 0.365 177.046 176.600 0.135 0.000 1.015 9 E CA 0.696 57.143 56.400 0.078 0.000 0.916 9 E CB 0.274 30.022 29.700 0.080 0.000 0.947 9 E HN 0.762 nan 8.360 nan 0.000 0.440 10 R N 0.277 120.870 120.500 0.156 0.000 2.621 10 R HA 0.632 4.972 4.340 0.000 0.000 0.292 10 R C -1.435 175.010 176.300 0.241 0.000 0.969 10 R CA -0.702 55.506 56.100 0.180 0.000 0.887 10 R CB 1.586 31.950 30.300 0.107 0.000 1.180 10 R HN 0.622 nan 8.270 nan 0.000 0.450 11 F N 1.910 121.914 119.950 0.090 0.000 2.529 11 F HA 0.444 4.971 4.527 0.000 0.000 0.320 11 F C -0.593 175.222 175.800 0.025 0.000 1.118 11 F CA -0.475 57.556 58.000 0.051 0.000 0.915 11 F CB 1.831 40.858 39.000 0.046 0.000 1.161 11 F HN 0.490 nan 8.300 nan 0.000 0.445 12 T N 2.894 116.931 114.554 -0.861 0.000 2.859 12 T HA 0.362 4.712 4.350 0.000 0.000 0.281 12 T C -1.138 172.961 174.700 -1.000 0.000 1.005 12 T CA -0.577 61.113 62.100 -0.683 0.000 1.025 12 T CB 1.396 70.064 68.868 -0.335 0.000 0.977 12 T HN 0.767 nan 8.240 nan 0.000 0.458 13 H N 2.278 120.922 119.070 -0.710 0.000 2.800 13 H HA 0.295 4.851 4.556 -0.000 0.000 0.322 13 H C -1.366 173.740 175.328 -0.369 0.000 0.979 13 H CA -0.574 55.136 56.048 -0.564 0.000 1.277 13 H CB 1.193 30.676 29.762 -0.464 0.000 1.484 13 H HN 0.711 nan 8.280 nan 0.000 0.512 14 D N 5.014 125.092 120.400 -0.538 0.000 2.168 14 D HA 0.174 4.814 4.640 0.000 0.000 0.246 14 D C -0.728 175.391 176.300 -0.301 0.000 1.050 14 D CA -0.250 53.545 54.000 -0.341 0.000 0.857 14 D CB 1.927 42.567 40.800 -0.266 0.000 1.169 14 D HN 0.320 nan 8.370 nan 0.000 0.453 15 F N 1.874 121.627 119.950 -0.327 0.000 2.617 15 F HA 0.230 4.757 4.527 -0.000 0.000 0.325 15 F C -1.228 174.433 175.800 -0.232 0.000 1.179 15 F CA -0.811 57.035 58.000 -0.256 0.000 0.965 15 F CB 1.257 40.160 39.000 -0.162 0.000 1.232 15 F HN 0.033 nan 8.300 nan 0.000 0.461 16 V N 6.462 125.949 119.914 -0.711 0.000 2.488 16 V HA 0.187 4.307 4.120 0.000 0.000 0.277 16 V C -0.024 175.474 176.094 -0.992 0.000 1.046 16 V CA -0.611 61.312 62.300 -0.630 0.000 0.986 16 V CB 1.109 32.682 31.823 -0.418 0.000 0.989 16 V HN 0.528 nan 8.190 nan 0.000 0.475 17 V N 9.293 128.790 119.914 -0.694 0.000 2.446 17 V HA 0.162 4.282 4.120 0.000 0.000 0.276 17 V C -1.667 174.162 176.094 -0.442 0.000 1.030 17 V CA -0.980 60.951 62.300 -0.616 0.000 1.033 17 V CB 0.647 32.154 31.823 -0.525 0.000 0.993 17 V HN 0.786 nan 8.190 nan 0.000 0.477 18 P HA 0.331 nan 4.420 nan 0.000 0.278 18 P C -2.351 174.785 177.300 -0.273 0.000 1.258 18 P CA -2.182 60.726 63.100 -0.320 0.000 0.811 18 P CB 0.570 32.060 31.700 -0.351 0.000 1.063 19 P HA -0.146 nan 4.420 nan 0.000 0.221 19 P C 0.943 178.138 177.300 -0.175 0.000 1.145 19 P CA 1.539 64.601 63.100 -0.063 0.000 0.795 19 P CB -0.494 31.217 31.700 0.019 0.000 0.775 20 H N -2.151 116.691 119.070 -0.380 0.000 2.537 20 H HA 0.286 4.842 4.556 0.000 0.000 0.295 20 H C 0.271 175.294 175.328 -0.508 0.000 1.054 20 H CA 0.040 55.580 56.048 -0.846 0.000 1.156 20 H CB -0.088 29.306 29.762 -0.613 0.000 1.468 20 H HN 0.005 nan 8.280 nan 0.000 0.551 21 K N 1.818 121.929 120.400 -0.483 0.000 2.618 21 K HA 0.114 4.434 4.320 0.000 0.000 0.207 21 K C 0.535 177.265 176.600 0.218 0.000 1.058 21 K CA 0.023 56.031 56.287 -0.465 0.000 1.086 21 K CB 1.055 33.283 32.500 -0.453 0.000 0.827 21 K HN 0.463 nan 8.250 nan 0.000 0.481 22 T N -2.947 111.806 114.554 0.332 0.000 2.824 22 T HA 0.099 4.449 4.350 0.000 0.000 0.277 22 T C 1.577 176.490 174.700 0.356 0.000 0.975 22 T CA -0.400 61.926 62.100 0.376 0.000 0.966 22 T CB 1.484 70.555 68.868 0.338 0.000 1.054 22 T HN -0.114 nan 8.240 nan 0.000 0.533 23 V N 1.528 121.548 119.914 0.177 0.000 2.392 23 V HA -0.217 3.903 4.120 0.000 0.000 0.249 23 V C 2.704 178.702 176.094 -0.160 0.000 1.059 23 V CA 2.323 64.577 62.300 -0.077 0.000 1.051 23 V CB -1.106 30.602 31.823 -0.191 0.000 0.658 23 V HN 0.951 nan 8.190 nan 0.000 0.455 24 R N -1.302 119.181 120.500 -0.029 0.000 2.189 24 R HA -0.119 4.221 4.340 0.000 0.000 0.223 24 R C 1.998 178.244 176.300 -0.089 0.000 1.092 24 R CA 1.779 57.834 56.100 -0.077 0.000 0.989 24 R CB -0.883 29.356 30.300 -0.102 0.000 0.876 24 R HN 0.669 nan 8.270 nan 0.000 0.457 25 H N 0.089 119.243 119.070 0.141 0.000 2.551 25 H HA 0.054 4.610 4.556 -0.000 0.000 0.266 25 H C 1.794 177.254 175.328 0.220 0.000 0.964 25 H CA 0.486 56.657 56.048 0.205 0.000 1.180 25 H CB 0.344 30.267 29.762 0.268 0.000 1.408 25 H HN 0.156 nan 8.280 nan 0.000 0.563 26 L N 0.017 121.329 121.223 0.148 0.000 2.056 26 L HA -0.118 4.222 4.340 0.000 0.000 0.207 26 L C 0.020 176.682 176.870 -0.347 0.000 1.078 26 L CA 1.546 56.217 54.840 -0.281 0.000 0.749 26 L CB -0.002 41.726 42.059 -0.552 0.000 0.901 26 L HN 0.040 nan 8.230 nan 0.000 0.433 27 Y N -1.026 119.231 120.300 -0.072 0.000 2.787 27 Y HA 0.318 4.868 4.550 -0.000 0.000 0.352 27 Y C -1.779 174.157 175.900 0.060 0.000 1.027 27 Y CA -2.037 56.078 58.100 0.024 0.000 1.219 27 Y CB 0.587 39.109 38.460 0.103 0.000 1.110 27 Y HN 0.052 nan 8.280 nan 0.000 0.614 28 P HA -0.182 nan 4.420 nan 0.000 0.220 28 P C 0.976 178.336 177.300 0.101 0.000 1.148 28 P CA 1.264 64.421 63.100 0.095 0.000 0.803 28 P CB 0.367 32.119 31.700 0.086 0.000 0.782 29 E N 0.075 120.350 120.200 0.125 0.000 2.320 29 E HA 0.037 4.387 4.350 0.000 0.000 0.189 29 E C -0.342 176.328 176.600 0.117 0.000 1.100 29 E CA -0.034 56.432 56.400 0.109 0.000 1.009 29 E CB -0.406 29.358 29.700 0.105 0.000 1.145 29 E HN -0.010 nan 8.360 nan 0.000 0.454 30 S N 1.264 117.050 115.700 0.143 0.000 2.530 30 S HA 0.406 4.876 4.470 0.000 0.000 0.322 30 S C -2.070 172.560 174.600 0.050 0.000 1.085 30 S CA -1.589 56.664 58.200 0.088 0.000 1.096 30 S CB 1.756 65.057 63.200 0.169 0.000 0.988 30 S HN -0.121 nan 8.310 nan 0.000 0.466 31 P HA 0.051 nan 4.420 nan 0.000 0.222 31 P C 0.715 178.009 177.300 -0.009 0.000 1.153 31 P CA 0.745 63.849 63.100 0.006 0.000 0.798 31 P CB 0.179 31.875 31.700 -0.007 0.000 0.796 32 E N -1.283 118.848 120.200 -0.115 0.000 2.204 32 E HA -0.068 4.282 4.350 0.000 0.000 0.194 32 E C 1.300 177.835 176.600 -0.108 0.000 0.989 32 E CA 1.016 57.309 56.400 -0.178 0.000 0.824 32 E CB -0.712 28.758 29.700 -0.384 0.000 0.756 32 E HN 0.368 nan 8.360 nan 0.000 0.477 33 F N -0.887 119.017 119.950 -0.076 0.000 2.721 33 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 33 F C 2.014 177.821 175.800 0.012 0.000 1.096 33 F CA -0.181 57.674 58.000 -0.241 0.000 1.308 33 F CB 0.365 39.166 39.000 -0.332 0.000 1.086 33 F HN 0.016 nan 8.300 nan 0.000 0.587 34 A N -0.044 122.911 122.820 0.224 0.000 2.076 34 A HA -0.151 4.170 4.320 0.000 0.000 0.220 34 A C 1.813 179.501 177.584 0.172 0.000 1.160 34 A CA 1.528 53.655 52.037 0.150 0.000 0.653 34 A CB -0.260 18.797 19.000 0.096 0.000 0.801 34 A HN 0.241 nan 8.150 nan 0.000 0.455 35 E N -1.598 118.757 120.200 0.258 0.000 2.538 35 E HA 0.215 4.566 4.350 0.000 0.000 0.207 35 E C -0.585 176.169 176.600 0.256 0.000 1.002 35 E CA -0.446 56.079 56.400 0.209 0.000 0.952 35 E CB 0.040 29.824 29.700 0.140 0.000 1.031 35 E HN 0.631 nan 8.360 nan 0.000 0.476 36 F N 2.358 122.369 119.950 0.102 0.000 2.539 36 F HA 0.056 4.584 4.527 0.001 0.000 0.340 36 F C -1.362 174.481 175.800 0.072 0.000 1.185 36 F CA -1.582 56.478 58.000 0.100 0.000 1.333 36 F CB 0.018 39.100 39.000 0.138 0.000 1.152 36 F HN -0.129 nan 8.300 nan 0.000 0.602 37 P HA -0.069 nan 4.420 nan 0.000 0.266 37 P C -0.738 176.660 177.300 0.164 0.000 1.193 37 P CA 0.179 63.344 63.100 0.109 0.000 0.770 37 P CB 0.412 32.149 31.700 0.062 0.000 0.836 38 E N 1.649 121.929 120.200 0.133 0.000 2.110 38 E HA 0.155 4.505 4.350 0.000 0.000 0.300 38 E C -0.094 176.596 176.600 0.150 0.000 1.278 38 E CA -0.028 56.462 56.400 0.150 0.000 1.365 38 E CB -0.358 29.416 29.700 0.123 0.000 1.283 38 E HN 0.231 nan 8.360 nan 0.000 0.490 39 V N -1.947 118.073 119.914 0.177 0.000 3.001 39 V HA 0.488 4.608 4.120 0.000 0.000 0.314 39 V C 0.118 176.382 176.094 0.283 0.000 1.099 39 V CA -1.372 61.042 62.300 0.190 0.000 0.989 39 V CB 1.697 33.604 31.823 0.140 0.000 1.040 39 V HN 0.257 nan 8.190 nan 0.000 0.434 40 F N 2.601 122.631 119.950 0.133 0.000 2.612 40 F HA 0.429 4.956 4.527 -0.000 0.000 0.389 40 F C 1.061 177.018 175.800 0.261 0.000 1.055 40 F CA 0.285 58.401 58.000 0.193 0.000 1.232 40 F CB 0.294 39.410 39.000 0.194 0.000 1.044 40 F HN 1.003 nan 8.300 nan 0.000 0.560 41 A N 5.157 128.030 122.820 0.089 0.000 2.371 41 A HA 0.203 4.523 4.320 0.000 0.000 0.257 41 A C 1.154 178.624 177.584 -0.191 0.000 1.089 41 A CA -0.071 51.948 52.037 -0.030 0.000 0.794 41 A CB 0.629 19.593 19.000 -0.060 0.000 1.029 41 A HN 0.924 nan 8.150 nan 0.000 0.488 42 T N 2.463 117.000 114.554 -0.027 0.000 2.720 42 T HA -0.148 4.202 4.350 0.000 0.000 0.268 42 T C 2.075 176.651 174.700 -0.207 0.000 1.037 42 T CA 2.222 64.309 62.100 -0.022 0.000 1.144 42 T CB -0.452 68.485 68.868 0.115 0.000 0.864 42 T HN 0.930 nan 8.240 nan 0.000 0.444 43 G N 0.439 109.092 108.800 -0.246 0.000 2.442 43 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 43 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 43 G C 1.230 175.922 174.900 -0.346 0.000 1.141 43 G CA 0.453 45.369 45.100 -0.307 0.000 0.763 43 G HN 0.417 nan 8.290 nan 0.000 0.554 44 F N 0.077 119.830 119.950 -0.327 0.000 2.163 44 F HA 0.170 4.697 4.527 -0.000 0.000 0.297 44 F C 2.714 178.232 175.800 -0.470 0.000 1.094 44 F CA 0.982 58.765 58.000 -0.361 0.000 1.290 44 F CB -0.509 38.297 39.000 -0.324 0.000 1.017 44 F HN 0.083 nan 8.300 nan 0.000 0.483 45 M N -0.338 118.879 119.600 -0.638 0.000 2.108 45 M HA -0.214 4.266 4.480 0.000 0.000 0.261 45 M C 2.014 178.206 176.300 -0.180 0.000 1.066 45 M CA 1.650 56.713 55.300 -0.395 0.000 1.107 45 M CB -0.276 32.025 32.600 -0.498 0.000 1.356 45 M HN -0.003 nan 8.290 nan 0.000 0.406 46 V N 0.253 120.042 119.914 -0.207 0.000 2.343 46 V HA -0.208 3.912 4.120 0.000 0.000 0.247 46 V C 2.570 178.561 176.094 -0.171 0.000 1.051 46 V CA 2.096 64.285 62.300 -0.185 0.000 1.036 46 V CB -1.626 30.097 31.823 -0.166 0.000 0.654 46 V HN 0.742 nan 8.190 nan 0.000 0.451 47 G N -0.486 108.245 108.800 -0.114 0.000 2.422 47 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 47 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 47 G C 1.562 176.452 174.900 -0.017 0.000 1.140 47 G CA 0.978 46.036 45.100 -0.070 0.000 0.775 47 G HN 0.453 nan 8.290 nan 0.000 0.545 48 L N 0.215 121.452 121.223 0.025 0.000 2.109 48 L HA 0.213 4.553 4.340 0.000 0.000 0.207 48 L C 2.818 179.628 176.870 -0.100 0.000 1.086 48 L CA 1.357 56.227 54.840 0.049 0.000 0.760 48 L CB -0.315 41.822 42.059 0.128 0.000 0.910 48 L HN 0.210 nan 8.230 nan 0.000 0.437 49 M N -0.847 118.677 119.600 -0.125 0.000 2.080 49 M HA -0.238 4.242 4.480 0.000 0.000 0.260 49 M C 2.137 178.266 176.300 -0.284 0.000 1.068 49 M CA 1.947 57.126 55.300 -0.202 0.000 1.109 49 M CB -0.533 31.945 32.600 -0.203 0.000 1.342 49 M HN 0.271 nan 8.290 nan 0.000 0.405 50 E N -0.628 119.380 120.200 -0.319 0.000 2.058 50 E HA -0.255 4.095 4.350 0.000 0.000 0.194 50 E C 1.771 178.302 176.600 -0.115 0.000 0.997 50 E CA 1.468 57.693 56.400 -0.293 0.000 0.801 50 E CB -0.350 29.213 29.700 -0.229 0.000 0.746 50 E HN 0.610 nan 8.360 nan 0.000 0.450 51 W N 1.637 122.745 121.300 -0.320 0.000 2.342 51 W HA -0.129 4.531 4.660 -0.000 0.000 0.297 51 W C 2.284 178.560 176.519 -0.405 0.000 1.213 51 W CA 1.648 58.795 57.345 -0.330 0.000 1.251 51 W CB -0.715 28.523 29.460 -0.370 0.000 1.136 51 W HN 0.021 nan 8.180 nan 0.000 0.526 52 A N -0.397 122.170 122.820 -0.422 0.000 1.902 52 A HA -0.238 4.082 4.320 0.000 0.000 0.217 52 A C 2.176 179.637 177.584 -0.206 0.000 1.181 52 A CA 2.133 53.966 52.037 -0.341 0.000 0.623 52 A CB -1.395 17.441 19.000 -0.273 0.000 0.818 52 A HN 0.326 nan 8.150 nan 0.000 0.443 53 C N -1.519 117.528 119.300 -0.420 0.000 2.466 53 C HA 0.008 4.468 4.460 0.000 0.000 0.278 53 C C 2.703 177.375 174.990 -0.530 0.000 1.288 53 C CA 0.705 59.166 59.018 -0.929 0.000 1.722 53 C CB -1.157 25.778 27.740 -1.342 0.000 2.017 53 C HN 0.446 nan 8.230 nan 0.000 0.488 54 V N 1.155 120.932 119.914 -0.228 0.000 2.324 54 V HA -0.264 3.856 4.120 0.000 0.000 0.250 54 V C 2.629 178.692 176.094 -0.053 0.000 1.060 54 V CA 1.948 64.211 62.300 -0.062 0.000 1.042 54 V CB -0.654 31.182 31.823 0.021 0.000 0.650 54 V HN 0.517 nan 8.190 nan 0.000 0.450 55 R N -0.127 120.326 120.500 -0.079 0.000 2.070 55 R HA -0.131 4.209 4.340 0.000 0.000 0.233 55 R C 2.483 178.579 176.300 -0.341 0.000 1.137 55 R CA 1.535 57.532 56.100 -0.171 0.000 0.945 55 R CB -0.718 29.462 30.300 -0.200 0.000 0.845 55 R HN 0.527 nan 8.270 nan 0.000 0.430 56 A N 1.807 124.367 122.820 -0.434 0.000 1.948 56 A HA -0.207 4.113 4.320 0.000 0.000 0.220 56 A C 2.144 179.744 177.584 0.026 0.000 1.177 56 A CA 2.002 53.875 52.037 -0.273 0.000 0.636 56 A CB -0.570 18.406 19.000 -0.039 0.000 0.815 56 A HN 0.493 nan 8.150 nan 0.000 0.449 57 M N -2.389 117.269 119.600 0.097 0.000 2.495 57 M HA 0.499 4.979 4.480 0.000 0.000 0.237 57 M C 1.734 178.130 176.300 0.160 0.000 1.131 57 M CA 0.836 56.267 55.300 0.217 0.000 1.032 57 M CB -0.066 32.734 32.600 0.334 0.000 1.513 57 M HN 0.164 nan 8.290 nan 0.000 0.488 58 A N 2.069 124.930 122.820 0.067 0.000 1.940 58 A HA -0.011 4.309 4.320 0.000 0.000 0.219 58 A C -0.249 177.379 177.584 0.074 0.000 1.176 58 A CA 1.235 53.308 52.037 0.059 0.000 0.631 58 A CB -1.863 17.146 19.000 0.014 0.000 0.814 58 A HN 0.474 nan 8.150 nan 0.000 0.446 59 P HA -0.124 nan 4.420 nan 0.000 0.228 59 P C 0.950 178.325 177.300 0.125 0.000 1.151 59 P CA 0.801 63.949 63.100 0.080 0.000 0.770 59 P CB -0.082 31.659 31.700 0.067 0.000 0.786 60 Y N -0.186 120.130 120.300 0.026 0.000 2.490 60 Y HA 0.153 4.703 4.550 0.000 0.000 0.285 60 Y C 0.760 176.674 175.900 0.023 0.000 1.117 60 Y CA 0.021 58.136 58.100 0.025 0.000 1.262 60 Y CB -0.284 38.199 38.460 0.038 0.000 1.043 60 Y HN -0.235 nan 8.280 nan 0.000 0.553 61 L N 1.976 123.230 121.223 0.052 0.000 2.456 61 L HA 0.087 4.427 4.340 0.000 0.000 0.272 61 L C 0.240 177.075 176.870 -0.058 0.000 1.189 61 L CA -0.013 54.821 54.840 -0.010 0.000 0.846 61 L CB 0.283 42.365 42.059 0.038 0.000 1.111 61 L HN 0.071 nan 8.230 nan 0.000 0.475 62 E N 2.677 122.837 120.200 -0.068 0.000 2.227 62 E HA 0.386 4.736 4.350 0.000 0.000 0.268 62 E C -2.260 174.335 176.600 -0.008 0.000 0.990 62 E CA -2.177 54.192 56.400 -0.052 0.000 0.856 62 E CB 0.965 30.624 29.700 -0.069 0.000 1.159 62 E HN 0.276 nan 8.360 nan 0.000 0.401 63 P HA 0.033 nan 4.420 nan 0.000 0.265 63 P C 0.593 177.917 177.300 0.040 0.000 1.187 63 P CA 1.006 64.116 63.100 0.016 0.000 0.766 63 P CB 0.377 32.085 31.700 0.013 0.000 0.820 64 G N 1.146 109.966 108.800 0.033 0.000 2.179 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 64 G C 0.014 174.947 174.900 0.054 0.000 0.977 64 G CA -0.188 44.932 45.100 0.035 0.000 0.641 64 G HN 0.564 nan 8.290 nan 0.000 0.533 65 E N -0.076 120.158 120.200 0.056 0.000 2.214 65 E HA 0.595 4.945 4.350 0.000 0.000 0.274 65 E C 0.727 177.343 176.600 0.026 0.000 0.977 65 E CA 0.010 56.444 56.400 0.058 0.000 0.827 65 E CB 1.544 31.272 29.700 0.046 0.000 1.130 65 E HN 0.384 nan 8.360 nan 0.000 0.394 66 G N 0.524 109.331 108.800 0.012 0.000 3.243 66 G HA2 0.560 4.520 3.960 0.000 0.000 0.248 66 G HA3 0.560 4.520 3.960 0.000 0.000 0.248 66 G C -1.051 173.840 174.900 -0.015 0.000 1.267 66 G CA -0.475 44.622 45.100 -0.006 0.000 0.906 66 G HN 0.479 nan 8.290 nan 0.000 0.592 67 S N -1.341 114.336 115.700 -0.038 0.000 2.569 67 S HA 0.805 5.275 4.470 0.000 0.000 0.280 67 S C -1.184 173.357 174.600 -0.098 0.000 1.111 67 S CA -0.698 57.478 58.200 -0.040 0.000 0.887 67 S CB 1.776 64.996 63.200 0.033 0.000 1.095 67 S HN 0.584 nan 8.310 nan 0.000 0.476 68 L N 1.331 122.486 121.223 -0.113 0.000 2.354 68 L HA 0.737 5.077 4.340 0.000 0.000 0.264 68 L C 0.641 177.499 176.870 -0.021 0.000 1.008 68 L CA -1.092 53.686 54.840 -0.103 0.000 0.819 68 L CB 2.212 44.141 42.059 -0.216 0.000 1.339 68 L HN 1.002 nan 8.230 nan 0.000 0.420 69 G N -0.746 108.080 108.800 0.043 0.000 2.355 69 G HA2 0.393 4.353 3.960 0.000 0.000 0.276 69 G HA3 0.393 4.353 3.960 0.000 0.000 0.276 69 G C 0.609 175.554 174.900 0.075 0.000 1.198 69 G CA 0.138 45.320 45.100 0.137 0.000 0.876 69 G HN 0.742 nan 8.290 nan 0.000 0.478 70 T N -1.456 113.117 114.554 0.031 0.000 2.985 70 T HA 0.602 4.952 4.350 0.000 0.000 0.254 70 T C 0.649 175.377 174.700 0.046 0.000 1.021 70 T CA 0.641 62.757 62.100 0.028 0.000 0.957 70 T CB 0.446 69.315 68.868 0.001 0.000 1.047 70 T HN 1.439 nan 8.240 nan 0.000 0.511 71 A N 0.346 123.212 122.820 0.077 0.000 2.594 71 A HA 0.749 5.069 4.320 0.000 0.000 0.296 71 A C -2.119 175.585 177.584 0.201 0.000 1.056 71 A CA -0.860 51.236 52.037 0.098 0.000 0.693 71 A CB 1.191 20.224 19.000 0.054 0.000 1.278 71 A HN 0.467 nan 8.150 nan 0.000 0.408 72 I N 0.415 121.076 120.570 0.152 0.000 2.692 72 I HA 0.688 4.858 4.170 0.000 0.000 0.293 72 I C -1.369 174.797 176.117 0.081 0.000 1.200 72 I CA -0.101 61.289 61.300 0.150 0.000 1.036 72 I CB 1.958 40.008 38.000 0.083 0.000 1.258 72 I HN 0.970 nan 8.210 nan 0.000 0.421 73 C N 8.530 127.877 119.300 0.077 0.000 2.660 73 C HA 0.825 5.285 4.460 0.000 0.000 0.336 73 C C -1.115 173.902 174.990 0.046 0.000 1.058 73 C CA -0.254 58.796 59.018 0.054 0.000 1.368 73 C CB -0.208 27.564 27.740 0.054 0.000 1.884 73 C HN 0.699 nan 8.230 nan 0.000 0.454 74 V N 3.512 123.444 119.914 0.029 0.000 2.925 74 V HA 0.902 5.022 4.120 0.000 0.000 0.311 74 V C 0.013 176.125 176.094 0.030 0.000 1.104 74 V CA -0.261 62.050 62.300 0.019 0.000 0.954 74 V CB 1.593 33.404 31.823 -0.020 0.000 1.022 74 V HN 0.788 nan 8.190 nan 0.000 0.427 75 T N -0.010 114.569 114.554 0.041 0.000 2.918 75 T HA 0.555 4.905 4.350 0.000 0.000 0.283 75 T C -0.419 174.342 174.700 0.100 0.000 1.001 75 T CA -0.216 61.926 62.100 0.071 0.000 1.041 75 T CB 0.958 69.868 68.868 0.071 0.000 1.028 75 T HN 1.091 nan 8.240 nan 0.000 0.511 76 H N 0.732 119.823 119.070 0.036 0.000 2.991 76 H HA 0.385 4.941 4.556 0.000 0.000 0.304 76 H C 0.702 176.061 175.328 0.052 0.000 1.040 76 H CA -0.645 55.430 56.048 0.044 0.000 1.410 76 H CB 0.907 30.688 29.762 0.032 0.000 1.529 76 H HN 0.934 nan 8.280 nan 0.000 0.509 77 T N 0.888 115.602 114.554 0.268 0.000 2.971 77 T HA 0.475 4.825 4.350 0.000 0.000 0.252 77 T C 0.584 175.351 174.700 0.111 0.000 1.022 77 T CA 0.155 62.339 62.100 0.140 0.000 0.980 77 T CB 0.746 69.679 68.868 0.108 0.000 1.044 77 T HN 0.396 nan 8.240 nan 0.000 0.501 78 A N 0.610 123.521 122.820 0.152 0.000 2.539 78 A HA 0.901 5.221 4.320 0.000 0.000 0.296 78 A C -0.641 177.010 177.584 0.112 0.000 1.073 78 A CA -0.745 51.354 52.037 0.103 0.000 0.700 78 A CB 1.321 20.382 19.000 0.101 0.000 1.296 78 A HN 0.640 nan 8.150 nan 0.000 0.405 79 A N 0.577 123.434 122.820 0.063 0.000 2.306 79 A HA 0.745 5.065 4.320 0.000 0.000 0.314 79 A C -0.017 177.636 177.584 0.114 0.000 1.164 79 A CA -0.266 51.809 52.037 0.063 0.000 0.822 79 A CB 0.345 19.360 19.000 0.025 0.000 1.130 79 A HN 0.873 nan 8.150 nan 0.000 0.496 80 T N 4.831 119.486 114.554 0.168 0.000 2.833 80 T HA 0.551 4.901 4.350 0.000 0.000 0.297 80 T C -2.743 172.021 174.700 0.105 0.000 1.015 80 T CA -0.901 61.279 62.100 0.134 0.000 0.963 80 T CB 1.291 70.248 68.868 0.148 0.000 0.955 80 T HN 0.531 nan 8.240 nan 0.000 0.449 81 P HA 0.350 nan 4.420 nan 0.000 0.274 81 P C -2.711 174.581 177.300 -0.014 0.000 1.246 81 P CA -1.927 61.195 63.100 0.038 0.000 0.795 81 P CB -0.509 31.205 31.700 0.024 0.000 1.006 82 P HA 0.054 nan 4.420 nan 0.000 0.266 82 P C 1.064 178.304 177.300 -0.100 0.000 1.186 82 P CA 1.445 64.495 63.100 -0.084 0.000 0.767 82 P CB -0.146 31.522 31.700 -0.053 0.000 0.820 83 G N 0.217 108.924 108.800 -0.155 0.000 2.279 83 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 83 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 83 G C -0.221 174.591 174.900 -0.146 0.000 1.015 83 G CA -0.447 44.570 45.100 -0.138 0.000 0.621 83 G HN 0.469 nan 8.290 nan 0.000 0.506 84 L N 2.057 123.193 121.223 -0.144 0.000 2.418 84 L HA 0.601 4.941 4.340 0.000 0.000 0.265 84 L C 0.901 177.658 176.870 -0.188 0.000 1.143 84 L CA 0.165 54.928 54.840 -0.127 0.000 0.809 84 L CB 1.066 43.074 42.059 -0.085 0.000 1.124 84 L HN 0.139 nan 8.230 nan 0.000 0.456 85 T N 2.240 116.700 114.554 -0.157 0.000 2.728 85 T HA 0.395 4.746 4.350 0.000 0.000 0.296 85 T C -0.100 174.492 174.700 -0.180 0.000 0.940 85 T CA -0.385 61.602 62.100 -0.189 0.000 1.013 85 T CB 0.586 69.364 68.868 -0.151 0.000 0.912 85 T HN 0.241 nan 8.240 nan 0.000 0.484 86 V N 4.602 124.396 119.914 -0.200 0.000 2.432 86 V HA 0.319 4.439 4.120 0.000 0.000 0.275 86 V C 0.631 176.600 176.094 -0.210 0.000 1.043 86 V CA -0.475 61.719 62.300 -0.177 0.000 0.925 86 V CB 1.394 33.142 31.823 -0.124 0.000 0.985 86 V HN 0.900 nan 8.190 nan 0.000 0.466 87 T N 4.863 119.180 114.554 -0.394 0.000 2.758 87 T HA 0.468 4.818 4.350 0.000 0.000 0.285 87 T C -0.224 174.309 174.700 -0.277 0.000 0.981 87 T CA -0.272 61.587 62.100 -0.401 0.000 0.965 87 T CB 1.369 69.848 68.868 -0.648 0.000 0.927 87 T HN 0.342 nan 8.240 nan 0.000 0.448 88 V N 4.142 123.966 119.914 -0.149 0.000 2.481 88 V HA 0.414 4.534 4.120 0.000 0.000 0.286 88 V C 0.471 176.496 176.094 -0.115 0.000 1.042 88 V CA -0.510 61.731 62.300 -0.098 0.000 0.928 88 V CB 1.686 33.460 31.823 -0.081 0.000 0.986 88 V HN 0.933 nan 8.190 nan 0.000 0.462 89 T N 4.446 118.968 114.554 -0.054 0.000 2.770 89 T HA 0.665 5.015 4.350 0.000 0.000 0.283 89 T C -0.080 174.640 174.700 0.033 0.000 0.988 89 T CA -0.282 61.803 62.100 -0.025 0.000 0.957 89 T CB 1.366 70.246 68.868 0.021 0.000 0.930 89 T HN 0.871 nan 8.240 nan 0.000 0.443 90 A N 3.071 125.934 122.820 0.073 0.000 2.287 90 A HA 0.679 4.999 4.320 0.000 0.000 0.317 90 A C -0.176 177.608 177.584 0.335 0.000 1.220 90 A CA -0.647 51.497 52.037 0.179 0.000 0.835 90 A CB 0.740 19.764 19.000 0.040 0.000 1.180 90 A HN 0.590 nan 8.150 nan 0.000 0.500 91 E N 2.666 123.090 120.200 0.374 0.000 2.145 91 E HA 0.283 4.633 4.350 0.000 0.000 0.262 91 E C -1.436 175.310 176.600 0.242 0.000 0.883 91 E CA -0.741 55.813 56.400 0.256 0.000 0.748 91 E CB 1.369 31.160 29.700 0.150 0.000 1.140 91 E HN 0.641 nan 8.360 nan 0.000 0.417 92 L N 5.238 126.520 121.223 0.097 0.000 2.500 92 L HA 0.095 4.435 4.340 0.000 0.000 0.272 92 L C 1.350 178.083 176.870 -0.227 0.000 1.149 92 L CA 0.771 55.416 54.840 -0.324 0.000 0.897 92 L CB 0.282 42.077 42.059 -0.441 0.000 1.178 92 L HN 0.489 nan 8.230 nan 0.000 0.473 93 R N 1.807 122.141 120.500 -0.277 0.000 2.087 93 R HA 0.204 4.545 4.340 0.000 0.000 0.216 93 R C -0.047 176.128 176.300 -0.208 0.000 1.114 93 R CA 0.914 56.908 56.100 -0.176 0.000 1.002 93 R CB 0.163 30.387 30.300 -0.127 0.000 0.903 93 R HN 0.790 nan 8.270 nan 0.000 0.445 94 S N -0.804 114.713 115.700 -0.306 0.000 2.550 94 S HA 0.518 4.988 4.470 0.000 0.000 0.270 94 S C -0.912 173.476 174.600 -0.353 0.000 1.145 94 S CA -1.003 57.039 58.200 -0.264 0.000 0.852 94 S CB 2.536 65.626 63.200 -0.182 0.000 1.119 94 S HN -0.126 nan 8.310 nan 0.000 0.465 95 V N 1.497 121.239 119.914 -0.287 0.000 2.525 95 V HA 0.594 4.714 4.120 0.000 0.000 0.299 95 V C -1.120 174.877 176.094 -0.163 0.000 1.034 95 V CA -0.548 61.568 62.300 -0.307 0.000 0.863 95 V CB 1.362 32.930 31.823 -0.425 0.000 0.999 95 V HN 1.018 nan 8.190 nan 0.000 0.423 96 E N 3.639 123.772 120.200 -0.112 0.000 2.580 96 E HA 0.614 4.964 4.350 0.000 0.000 0.248 96 E C 0.670 177.273 176.600 0.006 0.000 1.018 96 E CA 0.026 56.401 56.400 -0.042 0.000 0.775 96 E CB 1.636 31.308 29.700 -0.046 0.000 1.378 96 E HN 0.987 nan 8.360 nan 0.000 0.401 97 G N 3.032 111.873 108.800 0.069 0.000 2.557 97 G HA2 -0.417 3.543 3.960 0.000 0.000 0.292 97 G HA3 -0.417 3.543 3.960 0.000 0.000 0.292 97 G C 0.769 175.762 174.900 0.155 0.000 1.162 97 G CA 0.225 45.385 45.100 0.100 0.000 0.964 97 G HN 0.521 nan 8.290 nan 0.000 0.541 98 R N 0.848 121.404 120.500 0.094 0.000 2.310 98 R HA 0.203 4.543 4.340 0.000 0.000 0.202 98 R C 1.287 177.627 176.300 0.067 0.000 0.933 98 R CA 0.438 56.601 56.100 0.105 0.000 1.054 98 R CB 0.268 30.604 30.300 0.060 0.000 0.985 98 R HN 0.359 nan 8.270 nan 0.000 0.489 99 R N 1.034 121.543 120.500 0.014 0.000 2.393 99 R HA 0.360 4.700 4.340 0.000 0.000 0.315 99 R C -1.475 174.754 176.300 -0.118 0.000 0.952 99 R CA -0.457 55.620 56.100 -0.038 0.000 0.842 99 R CB 0.801 31.080 30.300 -0.036 0.000 1.163 99 R HN -0.111 nan 8.270 nan 0.000 0.450 100 L N 2.159 123.299 121.223 -0.139 0.000 2.381 100 L HA 0.557 4.897 4.340 0.000 0.000 0.268 100 L C -0.758 175.906 176.870 -0.342 0.000 0.997 100 L CA -0.317 54.337 54.840 -0.309 0.000 0.818 100 L CB 2.499 44.384 42.059 -0.290 0.000 1.310 100 L HN 0.594 nan 8.230 nan 0.000 0.416 101 S N 0.488 115.856 115.700 -0.554 0.000 2.536 101 S HA 0.746 5.216 4.470 0.000 0.000 0.287 101 S C -1.646 172.611 174.600 -0.572 0.000 1.101 101 S CA -0.716 57.261 58.200 -0.371 0.000 0.950 101 S CB 1.217 64.303 63.200 -0.189 0.000 1.056 101 S HN 0.416 nan 8.310 nan 0.000 0.481 102 W N 1.173 122.453 121.300 -0.033 0.000 2.844 102 W HA 0.630 5.289 4.660 -0.000 0.000 0.340 102 W C 0.083 176.620 176.519 0.031 0.000 1.093 102 W CA -0.943 56.410 57.345 0.013 0.000 1.212 102 W CB 1.064 30.560 29.460 0.060 0.000 1.422 102 W HN 0.504 nan 8.180 nan 0.000 0.515 103 R N 2.037 122.686 120.500 0.247 0.000 2.312 103 R HA 0.635 4.975 4.340 0.000 0.000 0.311 103 R C -0.859 175.562 176.300 0.201 0.000 1.004 103 R CA -0.468 55.741 56.100 0.182 0.000 0.902 103 R CB 0.911 31.278 30.300 0.111 0.000 1.073 103 R HN 0.499 nan 8.270 nan 0.000 0.457 104 V N 0.514 120.517 119.914 0.148 0.000 2.715 104 V HA 0.758 4.878 4.120 0.000 0.000 0.310 104 V C -0.570 175.558 176.094 0.058 0.000 1.054 104 V CA -0.731 61.622 62.300 0.089 0.000 0.928 104 V CB 1.719 33.571 31.823 0.048 0.000 1.007 104 V HN 0.747 nan 8.190 nan 0.000 0.437 105 S N 1.972 117.696 115.700 0.040 0.000 2.543 105 S HA 0.857 5.327 4.470 0.000 0.000 0.271 105 S C -0.761 173.858 174.600 0.033 0.000 1.148 105 S CA 0.187 58.416 58.200 0.047 0.000 0.914 105 S CB 1.517 64.755 63.200 0.064 0.000 1.096 105 S HN 2.065 nan 8.310 nan 0.000 0.471 106 A N 4.014 126.860 122.820 0.044 0.000 2.393 106 A HA 0.829 5.149 4.320 0.000 0.000 0.306 106 A C -0.931 176.710 177.584 0.095 0.000 1.050 106 A CA -0.655 51.398 52.037 0.026 0.000 0.724 106 A CB 1.051 20.069 19.000 0.030 0.000 1.248 106 A HN 1.058 nan 8.150 nan 0.000 0.424 107 H N 0.830 119.916 119.070 0.027 0.000 2.806 107 H HA 0.518 5.074 4.556 0.000 0.000 0.367 107 H C -1.403 173.933 175.328 0.013 0.000 1.136 107 H CA -0.369 55.694 56.048 0.024 0.000 1.178 107 H CB 2.259 32.026 29.762 0.009 0.000 1.718 107 H HN 0.552 nan 8.280 nan 0.000 0.540 108 D N 1.589 122.089 120.400 0.167 0.000 2.363 108 D HA 0.161 4.801 4.640 0.000 0.000 0.214 108 D C 1.476 177.847 176.300 0.119 0.000 1.093 108 D CA 0.268 54.308 54.000 0.067 0.000 0.837 108 D CB 0.170 40.998 40.800 0.046 0.000 0.948 108 D HN 1.026 nan 8.370 nan 0.000 0.507 109 G N -0.769 108.221 108.800 0.317 0.000 2.195 109 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 109 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 109 G C 0.829 175.770 174.900 0.067 0.000 0.984 109 G CA 0.329 45.542 45.100 0.189 0.000 0.633 109 G HN 0.362 nan 8.290 nan 0.000 0.525 110 V N -0.457 119.497 119.914 0.066 0.000 3.137 110 V HA 0.330 4.450 4.120 0.000 0.000 0.236 110 V C 0.428 176.542 176.094 0.033 0.000 1.260 110 V CA 1.338 63.657 62.300 0.032 0.000 1.244 110 V CB 0.741 32.581 31.823 0.029 0.000 1.016 110 V HN 0.320 nan 8.190 nan 0.000 0.477 111 D N -0.001 120.437 120.400 0.063 0.000 2.645 111 D HA 0.339 4.979 4.640 0.000 0.000 0.228 111 D C -0.805 175.556 176.300 0.102 0.000 1.148 111 D CA -0.415 53.624 54.000 0.065 0.000 0.860 111 D CB 2.649 43.492 40.800 0.071 0.000 1.548 111 D HN 0.220 nan 8.370 nan 0.000 0.460 112 E N 0.797 121.048 120.200 0.086 0.000 2.376 112 E HA 0.129 4.479 4.350 0.000 0.000 0.266 112 E C 0.890 177.567 176.600 0.128 0.000 1.009 112 E CA 0.039 56.508 56.400 0.115 0.000 0.902 112 E CB 0.496 30.245 29.700 0.081 0.000 0.972 112 E HN 0.512 nan 8.360 nan 0.000 0.439 113 I N 1.243 121.903 120.570 0.149 0.000 4.035 113 I HA 0.529 4.699 4.170 0.000 0.000 0.321 113 I C 0.675 176.898 176.117 0.177 0.000 1.289 113 I CA -0.052 61.365 61.300 0.195 0.000 1.236 113 I CB 0.810 38.955 38.000 0.242 0.000 1.076 113 I HN 0.456 nan 8.210 nan 0.000 0.418 114 G N 0.561 109.418 108.800 0.094 0.000 2.355 114 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 114 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 114 G C -1.319 173.600 174.900 0.032 0.000 1.507 114 G CA 0.028 45.155 45.100 0.045 0.000 0.823 114 G HN 0.519 nan 8.290 nan 0.000 0.569 115 S N -1.185 114.534 115.700 0.031 0.000 2.595 115 S HA 1.015 5.485 4.470 0.000 0.000 0.270 115 S C 0.114 174.737 174.600 0.039 0.000 1.145 115 S CA 0.401 58.623 58.200 0.037 0.000 0.825 115 S CB 1.561 64.790 63.200 0.049 0.000 1.107 115 S HN 2.805 nan 8.310 nan 0.000 0.461 116 G N 0.599 109.429 108.800 0.050 0.000 2.534 116 G HA2 0.503 4.463 3.960 0.000 0.000 0.142 116 G HA3 0.503 4.463 3.960 0.000 0.000 0.142 116 G C -0.570 174.378 174.900 0.081 0.000 1.178 116 G CA 0.456 45.590 45.100 0.057 0.000 1.037 116 G HN 2.029 nan 8.290 nan 0.000 0.474 117 T N -2.612 111.999 114.554 0.096 0.000 2.883 117 T HA 0.786 5.136 4.350 0.000 0.000 0.296 117 T C -1.104 173.723 174.700 0.213 0.000 1.117 117 T CA -0.332 61.852 62.100 0.141 0.000 1.006 117 T CB 2.395 71.324 68.868 0.101 0.000 1.191 117 T HN 1.288 nan 8.240 nan 0.000 0.508 118 H N 0.137 119.288 119.070 0.136 0.000 3.029 118 H HA 0.475 5.031 4.556 0.000 0.000 0.358 118 H C -1.729 173.749 175.328 0.249 0.000 1.129 118 H CA -0.518 55.616 56.048 0.143 0.000 1.230 118 H CB 2.104 31.921 29.762 0.091 0.000 1.827 118 H HN 0.694 nan 8.280 nan 0.000 0.530 119 E N 3.065 123.084 120.200 -0.302 0.000 2.238 119 E HA 0.482 4.832 4.350 0.000 0.000 0.267 119 E C -0.708 175.673 176.600 -0.366 0.000 0.887 119 E CA -0.707 55.565 56.400 -0.213 0.000 0.769 119 E CB 2.333 31.986 29.700 -0.079 0.000 1.187 119 E HN 0.445 nan 8.360 nan 0.000 0.416 120 R N 0.838 121.255 120.500 -0.138 0.000 2.837 120 R HA 0.892 5.232 4.340 0.000 0.000 0.271 120 R C -1.248 175.045 176.300 -0.011 0.000 0.993 120 R CA -1.318 54.745 56.100 -0.063 0.000 0.931 120 R CB 2.175 32.507 30.300 0.054 0.000 1.206 120 R HN 0.493 nan 8.270 nan 0.000 0.474 121 A N 1.484 124.299 122.820 -0.008 0.000 2.356 121 A HA 0.509 4.829 4.320 0.000 0.000 0.310 121 A C -0.503 177.086 177.584 0.008 0.000 1.075 121 A CA -0.683 51.355 52.037 0.001 0.000 0.746 121 A CB 1.421 20.413 19.000 -0.013 0.000 1.221 121 A HN 0.388 nan 8.150 nan 0.000 0.443 122 V N 3.712 123.656 119.914 0.050 0.000 2.572 122 V HA 0.293 4.413 4.120 0.000 0.000 0.291 122 V C 0.364 176.471 176.094 0.021 0.000 1.039 122 V CA 0.361 62.697 62.300 0.060 0.000 1.055 122 V CB 0.247 32.144 31.823 0.123 0.000 0.969 122 V HN 0.730 nan 8.190 nan 0.000 0.482 123 I N 1.257 121.822 120.570 -0.009 0.000 2.740 123 I HA 0.599 4.769 4.170 0.000 0.000 0.303 123 I C 0.121 176.291 176.117 0.089 0.000 1.044 123 I CA -0.825 60.474 61.300 -0.002 0.000 1.064 123 I CB 1.822 39.710 38.000 -0.186 0.000 1.249 123 I HN 0.664 nan 8.210 nan 0.000 0.433 124 H N 4.829 123.919 119.070 0.033 0.000 0.000 124 H HA 0.871 5.427 4.556 0.000 0.000 0.000 124 H C -0.754 174.617 175.328 0.073 0.000 0.000 124 H CA 0.026 56.100 56.048 0.044 0.000 0.000 124 H CB 1.729 31.521 29.762 0.050 0.000 0.000 124 H HN 0.857 nan 8.280 nan 0.000 0.000 125 L N -0.329 nan 121.223 nan 0.000 0.000 125 L HA 0.085 4.425 4.340 0.000 0.000 0.000 125 L C 0.436 177.269 176.870 -0.062 0.000 0.000 125 L CA -0.646 54.171 54.840 -0.038 0.000 0.000 125 L CB 0.618 42.660 42.059 -0.029 0.000 0.000 125 L HN 0.492 nan 8.230 nan 0.000 0.000 126 E N -0.057 119.974 120.200 -0.282 0.000 2.072 126 E HA -0.148 4.202 4.350 0.000 0.000 0.191 126 E C 1.638 178.178 176.600 -0.100 0.000 0.985 126 E CA 2.131 58.407 56.400 -0.206 0.000 0.801 126 E CB 0.278 29.809 29.700 -0.281 0.000 0.750 126 E HN 0.492 nan 8.360 nan 0.000 0.452 127 K N -0.600 119.754 120.400 -0.076 0.000 2.057 127 K HA -0.148 4.172 4.320 0.000 0.000 0.206 127 K C 1.986 178.643 176.600 0.094 0.000 1.050 127 K CA 1.123 57.471 56.287 0.101 0.000 0.935 127 K CB -0.201 32.483 32.500 0.307 0.000 0.715 127 K HN 0.133 nan 8.250 nan 0.000 0.439 128 F N 2.338 122.288 119.950 -0.001 0.000 2.084 128 F HA -0.158 4.369 4.527 0.000 0.000 0.296 128 F C 1.802 177.598 175.800 -0.007 0.000 1.111 128 F CA 1.505 59.509 58.000 0.008 0.000 1.224 128 F CB -0.383 38.624 39.000 0.010 0.000 0.991 128 F HN 0.094 nan 8.300 nan 0.000 0.471 129 N N 0.907 119.618 118.700 0.018 0.000 2.149 129 N HA -0.181 4.559 4.740 0.000 0.000 0.188 129 N C 1.962 177.399 175.510 -0.122 0.000 1.019 129 N CA 1.510 54.521 53.050 -0.065 0.000 0.857 129 N CB -0.856 37.642 38.487 0.020 0.000 0.997 129 N HN 0.450 nan 8.380 nan 0.000 0.426 130 A N 1.448 124.216 122.820 -0.086 0.000 1.930 130 A HA -0.108 4.212 4.320 0.000 0.000 0.217 130 A C 2.115 179.633 177.584 -0.110 0.000 1.175 130 A CA 1.183 53.175 52.037 -0.076 0.000 0.627 130 A CB -0.271 18.707 19.000 -0.037 0.000 0.815 130 A HN 0.228 nan 8.150 nan 0.000 0.443 131 K N -0.341 119.966 120.400 -0.156 0.000 2.097 131 K HA -0.072 4.248 4.320 0.000 0.000 0.206 131 K C 1.907 178.356 176.600 -0.252 0.000 1.049 131 K CA 1.384 57.559 56.287 -0.187 0.000 0.933 131 K CB -0.398 31.981 32.500 -0.202 0.000 0.717 131 K HN 0.325 nan 8.250 nan 0.000 0.442 132 V N 1.503 121.186 119.914 -0.384 0.000 2.270 132 V HA -0.290 3.830 4.120 0.000 0.000 0.245 132 V C 2.926 178.918 176.094 -0.170 0.000 1.043 132 V CA 2.429 64.530 62.300 -0.332 0.000 1.014 132 V CB -0.877 30.700 31.823 -0.410 0.000 0.645 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 R N -0.282 120.138 120.500 -0.134 0.000 2.133 133 R HA -0.315 4.025 4.340 0.000 0.000 0.247 133 R C 2.038 178.296 176.300 -0.069 0.000 1.151 133 R CA 2.425 58.477 56.100 -0.081 0.000 0.971 133 R CB -1.369 28.893 30.300 -0.063 0.000 0.866 133 R HN 0.735 nan 8.270 nan 0.000 0.447 134 Q N 0.284 120.038 119.800 -0.077 0.000 2.135 134 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 134 Q C 2.074 178.043 176.000 -0.051 0.000 0.981 134 Q CA 2.048 57.817 55.803 -0.058 0.000 0.856 134 Q CB -0.026 28.677 28.738 -0.057 0.000 0.902 134 Q HN 0.853 nan 8.270 nan 0.000 0.425 135 K N -0.358 120.004 120.400 -0.063 0.000 2.404 135 K HA 0.139 4.459 4.320 0.000 0.000 0.194 135 K C -0.093 176.484 176.600 -0.039 0.000 1.023 135 K CA 0.139 56.398 56.287 -0.047 0.000 1.094 135 K CB 0.368 32.841 32.500 -0.046 0.000 0.841 135 K HN -0.167 nan 8.250 nan 0.000 0.523 136 T N 4.776 119.304 114.554 -0.043 0.000 2.853 136 T HA 0.125 4.475 4.350 0.000 0.000 0.298 136 T C -1.846 172.840 174.700 -0.023 0.000 0.978 136 T CA -1.056 61.025 62.100 -0.032 0.000 1.152 136 T CB 0.670 69.517 68.868 -0.034 0.000 0.914 136 T HN 0.276 nan 8.240 nan 0.000 0.539 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726