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 3cnx_1_B DATA FIRST_RESID 6 DATA SEQUENCE PDTDVEQVGL ANTAFYEAXE RGDFETLSSL WLTPADLGVX XXXXXPADAG DATA SEQUENCE VVSCVHPGWP VLSGRGEVLR SYALIXANTE YIQFFLTDVH VSVTGDTALV DATA SEQUENCE TCTENILSGG PPPDDSDELG PLVGQLVVAT NVFRRTPDGW KLWSHHASPV DATA SEQUENCE LA 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.288 177.300 -0.020 0.000 1.155 6 P CA 0.000 63.104 63.100 0.007 0.000 0.800 6 P CB 0.000 31.704 31.700 0.007 0.000 0.726 7 D N -0.275 120.114 120.400 -0.017 0.000 2.264 7 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 7 D C 1.598 177.877 176.300 -0.035 0.000 0.966 7 D CA 2.132 56.114 54.000 -0.029 0.000 0.864 7 D CB -0.647 40.141 40.800 -0.020 0.000 0.933 7 D HN 0.393 nan 8.370 nan 0.000 0.499 8 T N -0.342 114.203 114.554 -0.016 0.000 2.976 8 T HA -0.005 4.345 4.350 -0.000 0.000 0.257 8 T C 1.407 176.102 174.700 -0.010 0.000 1.051 8 T CA 0.822 62.918 62.100 -0.007 0.000 1.141 8 T CB -0.102 68.778 68.868 0.020 0.000 0.881 8 T HN 0.281 nan 8.240 nan 0.000 0.461 9 D N 1.090 121.490 120.400 -0.000 0.000 2.117 9 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 9 D C 2.185 178.350 176.300 -0.226 0.000 0.987 9 D CA 0.693 54.682 54.000 -0.018 0.000 0.829 9 D CB -0.364 40.459 40.800 0.038 0.000 0.961 9 D HN 0.153 nan 8.370 nan 0.000 0.460 10 V N 1.086 120.887 119.914 -0.189 0.000 2.407 10 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 10 V C 2.675 178.622 176.094 -0.244 0.000 1.055 10 V CA 2.477 64.631 62.300 -0.245 0.000 1.049 10 V CB -0.861 30.856 31.823 -0.177 0.000 0.662 10 V HN 0.365 nan 8.190 nan 0.000 0.455 11 E N -0.856 119.245 120.200 -0.166 0.000 2.072 11 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 11 E C 2.046 178.552 176.600 -0.155 0.000 0.982 11 E CA 1.133 57.454 56.400 -0.133 0.000 0.803 11 E CB -0.470 29.184 29.700 -0.076 0.000 0.755 11 E HN 0.624 nan 8.360 nan 0.000 0.453 12 Q N 0.062 119.775 119.800 -0.146 0.000 2.084 12 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 12 Q C 2.486 178.287 176.000 -0.332 0.000 0.978 12 Q CA 1.465 57.202 55.803 -0.111 0.000 0.844 12 Q CB -0.607 28.195 28.738 0.107 0.000 0.898 12 Q HN 0.472 nan 8.270 nan 0.000 0.426 13 V N 0.646 120.161 119.914 -0.665 0.000 2.407 13 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 13 V C 2.276 177.966 176.094 -0.672 0.000 1.055 13 V CA 1.898 63.608 62.300 -0.982 0.000 1.049 13 V CB -1.059 30.068 31.823 -1.160 0.000 0.662 13 V HN 0.453 nan 8.190 nan 0.000 0.455 14 G N -0.621 107.929 108.800 -0.416 0.000 2.408 14 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 14 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 14 G C 1.580 176.367 174.900 -0.188 0.000 1.150 14 G CA 0.680 45.627 45.100 -0.256 0.000 0.776 14 G HN 0.462 nan 8.290 nan 0.000 0.542 15 L N 0.430 121.542 121.223 -0.184 0.000 2.072 15 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 15 L C 3.369 180.182 176.870 -0.096 0.000 1.079 15 L CA 0.917 55.694 54.840 -0.104 0.000 0.752 15 L CB -0.297 41.718 42.059 -0.072 0.000 0.906 15 L HN 0.303 nan 8.230 nan 0.000 0.436 16 A N 0.155 122.864 122.820 -0.185 0.000 1.898 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 16 A C 2.015 179.570 177.584 -0.048 0.000 1.181 16 A CA 2.097 54.050 52.037 -0.140 0.000 0.620 16 A CB -0.707 18.148 19.000 -0.242 0.000 0.819 16 A HN 0.468 nan 8.150 nan 0.000 0.442 17 N N -0.683 117.923 118.700 -0.158 0.000 2.142 17 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 17 N C 1.667 177.348 175.510 0.285 0.000 1.023 17 N CA 2.150 55.325 53.050 0.208 0.000 0.852 17 N CB -0.306 38.269 38.487 0.147 0.000 0.998 17 N HN 0.362 nan 8.380 nan 0.000 0.424 18 T N -0.339 114.284 114.554 0.115 0.000 2.746 18 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 18 T C 1.822 176.571 174.700 0.081 0.000 1.039 18 T CA 1.306 63.464 62.100 0.097 0.000 1.142 18 T CB -0.600 68.279 68.868 0.019 0.000 0.866 18 T HN 0.420 nan 8.240 nan 0.000 0.444 19 A N 0.951 123.803 122.820 0.052 0.000 2.019 19 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 19 A C 1.969 179.563 177.584 0.016 0.000 1.164 19 A CA 1.289 53.342 52.037 0.026 0.000 0.644 19 A CB -0.815 18.197 19.000 0.020 0.000 0.805 19 A HN 0.534 nan 8.150 nan 0.000 0.449 20 F N -0.713 119.153 119.950 -0.141 0.000 2.128 20 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 20 F C 1.930 177.467 175.800 -0.439 0.000 1.100 20 F CA 1.142 58.939 58.000 -0.338 0.000 1.260 20 F CB -0.593 38.133 39.000 -0.458 0.000 1.009 20 F HN 0.248 nan 8.300 nan 0.000 0.476 21 Y N 1.019 120.973 120.300 -0.577 0.000 2.314 21 Y HA -0.076 4.473 4.550 -0.000 0.000 0.293 21 Y C 2.466 178.123 175.900 -0.405 0.000 1.129 21 Y CA 1.670 59.298 58.100 -0.786 0.000 1.201 21 Y CB -0.699 37.367 38.460 -0.658 0.000 0.999 21 Y HN 0.186 nan 8.280 nan 0.000 0.541 22 E N 0.387 120.529 120.200 -0.097 0.000 2.072 22 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 22 E C 1.407 177.965 176.600 -0.069 0.000 0.985 22 E CA 0.418 56.786 56.400 -0.052 0.000 0.801 22 E CB -0.169 29.517 29.700 -0.024 0.000 0.750 22 E HN 0.344 nan 8.360 nan 0.000 0.452 26 R N 1.194 121.692 120.500 -0.005 0.000 2.393 26 R HA 0.314 4.654 4.340 -0.000 0.000 0.244 26 R C 0.827 177.147 176.300 0.032 0.000 0.920 26 R CA 0.767 56.872 56.100 0.009 0.000 1.076 26 R CB 0.568 30.873 30.300 0.009 0.000 1.119 26 R HN 0.152 nan 8.270 nan 0.000 0.524 27 G N 1.965 110.791 108.800 0.043 0.000 2.323 27 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.292 27 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.292 27 G C -0.772 174.189 174.900 0.101 0.000 1.040 27 G CA 0.577 45.725 45.100 0.080 0.000 0.942 27 G HN 0.574 nan 8.290 nan 0.000 0.506 28 D N -0.815 119.634 120.400 0.081 0.000 2.456 28 D HA 0.412 5.052 4.640 -0.000 0.000 0.219 28 D C 0.963 177.332 176.300 0.115 0.000 1.126 28 D CA -1.096 52.958 54.000 0.090 0.000 0.890 28 D CB -0.058 40.768 40.800 0.042 0.000 1.025 28 D HN 0.072 nan 8.370 nan 0.000 0.511 29 F N 3.084 123.046 119.950 0.020 0.000 2.234 29 F HA 0.043 4.570 4.527 -0.000 0.000 0.296 29 F C 1.944 177.759 175.800 0.026 0.000 1.089 29 F CA 1.020 59.036 58.000 0.028 0.000 1.343 29 F CB 0.294 39.316 39.000 0.038 0.000 1.040 29 F HN 0.433 nan 8.300 nan 0.000 0.498 30 E N -0.594 119.688 120.200 0.138 0.000 2.077 30 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 30 E C 1.960 178.537 176.600 -0.038 0.000 0.989 30 E CA 1.863 58.291 56.400 0.047 0.000 0.800 30 E CB -0.140 29.612 29.700 0.087 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.452 31 T N 1.178 115.720 114.554 -0.021 0.000 2.812 31 T HA -0.128 4.222 4.350 -0.000 0.000 0.264 31 T C 1.798 176.462 174.700 -0.060 0.000 1.042 31 T CA 0.977 63.059 62.100 -0.029 0.000 1.140 31 T CB -0.237 68.623 68.868 -0.013 0.000 0.870 31 T HN 0.118 nan 8.240 nan 0.000 0.445 32 L N 1.132 122.296 121.223 -0.098 0.000 2.042 32 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 32 L C 2.468 179.286 176.870 -0.086 0.000 1.076 32 L CA 1.575 56.349 54.840 -0.108 0.000 0.749 32 L CB -0.592 41.347 42.059 -0.200 0.000 0.893 32 L HN 0.100 nan 8.230 nan 0.000 0.432 33 S N -0.835 114.709 115.700 -0.260 0.000 2.382 33 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 33 S C 2.013 176.579 174.600 -0.056 0.000 1.027 33 S CA 1.319 59.368 58.200 -0.252 0.000 0.991 33 S CB -0.446 62.519 63.200 -0.391 0.000 0.823 33 S HN 0.783 nan 8.310 nan 0.000 0.469 34 S N 1.020 116.689 115.700 -0.051 0.000 2.489 34 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 34 S C 1.576 176.173 174.600 -0.006 0.000 0.995 34 S CA 0.308 58.497 58.200 -0.019 0.000 0.934 34 S CB -0.352 62.836 63.200 -0.021 0.000 0.771 34 S HN 0.405 nan 8.310 nan 0.000 0.522 35 L N -0.931 120.283 121.223 -0.015 0.000 2.375 35 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 35 L C 0.385 177.164 176.870 -0.152 0.000 1.108 35 L CA -0.091 54.705 54.840 -0.075 0.000 0.830 35 L CB 0.010 42.001 42.059 -0.114 0.000 0.959 35 L HN 0.354 nan 8.230 nan 0.000 0.457 36 W N 0.073 121.283 121.300 -0.150 0.000 2.315 36 W HA 0.305 4.965 4.660 0.000 0.000 0.316 36 W C 0.112 176.571 176.519 -0.101 0.000 1.211 36 W CA -0.713 56.539 57.345 -0.156 0.000 1.201 36 W CB 0.761 30.121 29.460 -0.168 0.000 1.184 36 W HN -0.242 nan 8.180 nan 0.000 0.544 37 L N 3.606 124.932 121.223 0.171 0.000 2.506 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 37 L C 0.755 177.667 176.870 0.069 0.000 1.228 37 L CA 0.835 55.715 54.840 0.067 0.000 0.850 37 L CB 0.281 42.345 42.059 0.009 0.000 1.110 37 L HN 0.489 nan 8.230 nan 0.000 0.496 38 T N 1.082 115.639 114.554 0.004 0.000 2.908 38 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 38 T C -2.155 172.517 174.700 -0.047 0.000 1.034 38 T CA -1.769 60.326 62.100 -0.009 0.000 1.010 38 T CB 1.733 70.596 68.868 -0.009 0.000 1.068 38 T HN 0.437 nan 8.240 nan 0.000 0.481 39 P HA 0.098 nan 4.420 nan 0.000 0.225 39 P C 1.433 178.696 177.300 -0.061 0.000 1.148 39 P CA 0.718 63.780 63.100 -0.063 0.000 0.779 39 P CB -0.157 31.519 31.700 -0.040 0.000 0.780 40 A N -0.054 122.738 122.820 -0.047 0.000 1.969 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 40 A C 1.884 179.433 177.584 -0.059 0.000 1.169 40 A CA 1.549 53.559 52.037 -0.045 0.000 0.635 40 A CB -1.127 17.854 19.000 -0.032 0.000 0.810 40 A HN 0.071 nan 8.150 nan 0.000 0.445 41 D N -0.742 119.617 120.400 -0.068 0.000 2.350 41 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 41 D C 1.153 177.387 176.300 -0.110 0.000 0.968 41 D CA 0.704 54.653 54.000 -0.085 0.000 0.894 41 D CB 0.193 40.940 40.800 -0.088 0.000 0.909 41 D HN 0.282 nan 8.370 nan 0.000 0.520 42 L N -1.281 119.875 121.223 -0.111 0.000 2.672 42 L HA 0.286 4.626 4.340 -0.000 0.000 0.236 42 L C 1.574 178.385 176.870 -0.097 0.000 1.092 42 L CA 0.609 55.372 54.840 -0.128 0.000 0.887 42 L CB 0.188 42.151 42.059 -0.160 0.000 1.168 42 L HN 0.129 nan 8.230 nan 0.000 0.502 43 G N -0.756 107.997 108.800 -0.077 0.000 2.138 43 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 43 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 43 G C 0.243 175.113 174.900 -0.049 0.000 0.998 43 G CA 0.137 45.201 45.100 -0.060 0.000 0.668 43 G HN 0.068 nan 8.290 nan 0.000 0.516 52 A N -0.040 122.799 122.820 0.032 0.000 2.465 52 A HA 0.375 4.695 4.320 -0.000 0.000 0.255 52 A C 0.063 177.689 177.584 0.069 0.000 1.274 52 A CA 0.858 52.923 52.037 0.048 0.000 0.920 52 A CB -0.633 18.394 19.000 0.045 0.000 1.033 52 A HN 0.341 nan 8.150 nan 0.000 0.516 53 D N -0.094 120.340 120.400 0.057 0.000 2.702 53 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 53 D C 0.579 176.930 176.300 0.085 0.000 1.164 53 D CA 1.117 55.159 54.000 0.070 0.000 0.638 53 D CB -1.529 39.324 40.800 0.088 0.000 1.041 53 D HN 0.780 nan 8.370 nan 0.000 0.422 54 A N -0.253 122.590 122.820 0.038 0.000 2.572 54 A HA 0.352 4.672 4.320 -0.000 0.000 0.256 54 A C 1.826 179.362 177.584 -0.080 0.000 1.041 54 A CA 1.333 53.353 52.037 -0.028 0.000 0.790 54 A CB -0.133 18.831 19.000 -0.060 0.000 0.947 54 A HN 1.257 nan 8.150 nan 0.000 0.518 55 G N 1.396 110.073 108.800 -0.206 0.000 2.148 55 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 55 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 55 G C 0.203 175.081 174.900 -0.036 0.000 0.981 55 G CA 0.123 45.023 45.100 -0.333 0.000 0.670 55 G HN 1.515 nan 8.290 nan 0.000 0.528 56 V N 1.652 121.664 119.914 0.162 0.000 2.508 56 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 56 V C 1.300 177.618 176.094 0.373 0.000 1.041 56 V CA -0.132 62.294 62.300 0.210 0.000 1.016 56 V CB 1.219 33.137 31.823 0.157 0.000 0.984 56 V HN 0.987 nan 8.190 nan 0.000 0.478 57 V N 3.340 123.423 119.914 0.282 0.000 2.904 57 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 57 V C 0.118 176.300 176.094 0.148 0.000 1.067 57 V CA -0.160 62.345 62.300 0.342 0.000 1.044 57 V CB 1.672 33.707 31.823 0.354 0.000 1.050 57 V HN 1.009 nan 8.190 nan 0.000 0.475 58 S N 2.020 117.808 115.700 0.146 0.000 2.588 58 S HA 0.756 5.226 4.470 -0.000 0.000 0.275 58 S C -0.906 173.725 174.600 0.051 0.000 1.130 58 S CA -0.553 57.660 58.200 0.022 0.000 0.855 58 S CB 1.360 64.548 63.200 -0.020 0.000 1.116 58 S HN 1.757 nan 8.310 nan 0.000 0.472 59 C N 1.958 121.215 119.300 -0.073 0.000 2.642 59 C HA 0.743 5.202 4.460 -0.000 0.000 0.344 59 C C -1.513 173.293 174.990 -0.307 0.000 1.110 59 C CA -0.109 58.845 59.018 -0.107 0.000 1.298 59 C CB 0.411 28.029 27.740 -0.203 0.000 1.827 59 C HN 0.883 nan 8.230 nan 0.000 0.467 60 V N 7.500 127.176 119.914 -0.397 0.000 2.376 60 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 60 V C -0.124 175.715 176.094 -0.425 0.000 1.015 60 V CA -0.424 61.591 62.300 -0.475 0.000 0.834 60 V CB 1.111 32.430 31.823 -0.840 0.000 1.001 60 V HN 0.867 nan 8.190 nan 0.000 0.428 61 H N 4.228 123.115 119.070 -0.305 0.000 2.508 61 H HA 0.367 4.923 4.556 -0.000 0.000 0.358 61 H C -2.422 172.828 175.328 -0.131 0.000 1.212 61 H CA -2.286 53.526 56.048 -0.393 0.000 1.356 61 H CB 1.251 30.299 29.762 -1.189 0.000 1.525 61 H HN 0.322 nan 8.280 nan 0.000 0.578 62 P HA 0.038 nan 4.420 nan 0.000 0.266 62 P C 0.860 178.350 177.300 0.316 0.000 1.215 62 P CA 1.152 64.374 63.100 0.203 0.000 0.763 62 P CB 0.302 32.114 31.700 0.187 0.000 0.806 63 G N 1.292 110.254 108.800 0.270 0.000 2.212 63 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.266 63 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.266 63 G C -0.230 174.857 174.900 0.313 0.000 0.978 63 G CA -0.493 44.760 45.100 0.256 0.000 0.632 63 G HN 0.332 nan 8.290 nan 0.000 0.537 64 W N 2.008 123.338 121.300 0.050 0.000 2.215 64 W HA 0.611 5.271 4.660 0.000 0.000 0.342 64 W C -0.740 175.771 176.519 -0.013 0.000 1.237 64 W CA -1.615 55.748 57.345 0.030 0.000 1.283 64 W CB -0.173 29.325 29.460 0.063 0.000 1.131 64 W HN 0.077 nan 8.180 nan 0.000 0.606 65 P HA 0.171 nan 4.420 nan 0.000 0.293 65 P C -0.824 176.542 177.300 0.110 0.000 1.298 65 P CA -0.305 62.864 63.100 0.116 0.000 0.757 65 P CB 0.421 32.158 31.700 0.062 0.000 1.262 66 V N 0.355 120.287 119.914 0.030 0.000 2.530 66 V HA 0.156 4.276 4.120 -0.000 0.000 0.282 66 V C 0.587 176.691 176.094 0.016 0.000 1.048 66 V CA -0.254 62.032 62.300 -0.024 0.000 0.997 66 V CB 0.207 32.005 31.823 -0.042 0.000 0.987 66 V HN 0.257 nan 8.190 nan 0.000 0.477 67 L N 4.323 125.538 121.223 -0.014 0.000 2.295 67 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 67 L C 0.048 176.892 176.870 -0.044 0.000 1.035 67 L CA 0.014 54.852 54.840 -0.003 0.000 0.806 67 L CB 1.792 43.843 42.059 -0.012 0.000 1.214 67 L HN 0.624 nan 8.230 nan 0.000 0.426 68 S N 1.436 117.123 115.700 -0.023 0.000 2.502 68 S HA 0.850 5.320 4.470 -0.000 0.000 0.304 68 S C -0.025 174.563 174.600 -0.020 0.000 1.097 68 S CA -0.470 57.718 58.200 -0.018 0.000 1.045 68 S CB 1.895 65.096 63.200 0.002 0.000 1.019 68 S HN 1.028 nan 8.310 nan 0.000 0.481 69 G N 2.108 110.896 108.800 -0.020 0.000 2.721 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 69 G C 0.213 175.067 174.900 -0.076 0.000 1.236 69 G CA -0.715 44.373 45.100 -0.020 0.000 0.786 69 G HN 0.684 nan 8.290 nan 0.000 0.616 70 R N 0.966 121.424 120.500 -0.070 0.000 2.117 70 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 70 R C 2.992 179.233 176.300 -0.097 0.000 1.143 70 R CA 2.332 58.359 56.100 -0.122 0.000 0.968 70 R CB -0.416 29.847 30.300 -0.062 0.000 0.863 70 R HN 0.848 nan 8.270 nan 0.000 0.444 71 G N 0.751 109.529 108.800 -0.037 0.000 2.433 71 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 71 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 71 G C 1.136 176.041 174.900 0.009 0.000 1.186 71 G CA 0.598 45.700 45.100 0.002 0.000 0.779 71 G HN 0.330 nan 8.290 nan 0.000 0.543 72 E N -0.259 119.938 120.200 -0.006 0.000 2.077 72 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 72 E C 2.767 179.365 176.600 -0.004 0.000 0.989 72 E CA 0.959 57.367 56.400 0.013 0.000 0.800 72 E CB -0.096 29.610 29.700 0.011 0.000 0.746 72 E HN 0.289 nan 8.360 nan 0.000 0.452 73 V N 1.214 121.066 119.914 -0.103 0.000 2.358 73 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 73 V C 2.226 178.298 176.094 -0.037 0.000 1.047 73 V CA 1.410 63.593 62.300 -0.195 0.000 1.035 73 V CB -0.306 31.171 31.823 -0.577 0.000 0.658 73 V HN 0.268 nan 8.190 nan 0.000 0.452 74 L N -0.928 120.276 121.223 -0.032 0.000 2.179 74 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 74 L C 2.817 179.880 176.870 0.322 0.000 1.096 74 L CA 0.937 55.857 54.840 0.133 0.000 0.779 74 L CB -0.561 41.526 42.059 0.048 0.000 0.922 74 L HN 0.214 nan 8.230 nan 0.000 0.443 75 R N 0.239 120.854 120.500 0.192 0.000 2.091 75 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 75 R C 2.548 178.946 176.300 0.162 0.000 1.136 75 R CA 1.854 58.051 56.100 0.161 0.000 0.959 75 R CB -0.803 29.561 30.300 0.107 0.000 0.856 75 R HN 0.497 nan 8.270 nan 0.000 0.437 76 S N -0.286 115.501 115.700 0.145 0.000 2.402 76 S HA -0.134 4.335 4.470 -0.000 0.000 0.229 76 S C 1.954 176.526 174.600 -0.046 0.000 1.021 76 S CA 0.731 58.981 58.200 0.082 0.000 0.974 76 S CB -0.438 62.804 63.200 0.070 0.000 0.800 76 S HN 0.303 nan 8.310 nan 0.000 0.484 77 Y N 2.074 122.450 120.300 0.127 0.000 2.263 77 Y HA 0.238 4.788 4.550 -0.000 0.000 0.292 77 Y C 2.933 178.946 175.900 0.189 0.000 1.130 77 Y CA 0.488 58.675 58.100 0.145 0.000 1.179 77 Y CB -0.815 37.753 38.460 0.180 0.000 0.998 77 Y HN 0.401 nan 8.280 nan 0.000 0.532 78 A N -0.203 122.836 122.820 0.365 0.000 1.858 78 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 78 A C 2.172 179.798 177.584 0.070 0.000 1.190 78 A CA 1.733 53.846 52.037 0.125 0.000 0.617 78 A CB -1.135 17.825 19.000 -0.067 0.000 0.827 78 A HN 0.408 nan 8.150 nan 0.000 0.443 79 L N -0.193 121.074 121.223 0.074 0.000 2.012 79 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 79 L C 0.993 177.892 176.870 0.049 0.000 1.073 79 L CA 1.191 56.066 54.840 0.057 0.000 0.748 79 L CB -0.487 41.624 42.059 0.087 0.000 0.891 79 L HN 0.282 nan 8.230 nan 0.000 0.431 83 N N 1.019 119.740 118.700 0.035 0.000 2.203 83 N HA 0.196 4.936 4.740 -0.000 0.000 0.207 83 N C -0.652 174.881 175.510 0.038 0.000 1.130 83 N CA 0.777 53.848 53.050 0.035 0.000 0.861 83 N CB 0.911 39.421 38.487 0.038 0.000 1.005 83 N HN 0.354 nan 8.380 nan 0.000 0.507 84 T N -0.019 114.559 114.554 0.040 0.000 2.864 84 T HA 0.170 4.520 4.350 -0.000 0.000 0.310 84 T C 1.053 175.786 174.700 0.056 0.000 1.040 84 T CA -0.456 61.670 62.100 0.043 0.000 0.977 84 T CB 2.531 71.415 68.868 0.027 0.000 0.976 84 T HN -0.054 nan 8.240 nan 0.000 0.459 85 E N 2.653 122.898 120.200 0.075 0.000 2.072 85 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 85 E C -0.207 176.492 176.600 0.165 0.000 0.985 85 E CA 1.091 57.551 56.400 0.099 0.000 0.801 85 E CB 0.211 29.965 29.700 0.091 0.000 0.750 85 E HN 0.670 nan 8.360 nan 0.000 0.452 86 Y N -0.731 119.572 120.300 0.005 0.000 2.433 86 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 86 Y C -1.624 174.262 175.900 -0.023 0.000 1.026 86 Y CA -1.168 56.931 58.100 -0.002 0.000 1.037 86 Y CB 1.187 39.648 38.460 0.001 0.000 1.245 86 Y HN -0.030 nan 8.280 nan 0.000 0.443 87 I N 5.703 125.907 120.570 -0.610 0.000 2.692 87 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 87 I C -1.976 173.702 176.117 -0.732 0.000 1.200 87 I CA -0.395 60.557 61.300 -0.581 0.000 1.036 87 I CB 1.729 39.544 38.000 -0.308 0.000 1.258 87 I HN 0.605 nan 8.210 nan 0.000 0.421 88 Q N 6.325 125.721 119.800 -0.674 0.000 2.347 88 Q HA 0.471 4.811 4.340 -0.000 0.000 0.271 88 Q C -1.693 173.900 176.000 -0.678 0.000 1.064 88 Q CA -0.492 54.956 55.803 -0.592 0.000 0.800 88 Q CB 2.845 31.252 28.738 -0.552 0.000 1.304 88 Q HN 0.489 nan 8.270 nan 0.000 0.438 89 F N 1.551 121.229 119.950 -0.453 0.000 2.443 89 F HA 0.503 5.030 4.527 -0.000 0.000 0.335 89 F C -0.171 175.262 175.800 -0.613 0.000 1.104 89 F CA -0.601 57.183 58.000 -0.359 0.000 1.013 89 F CB 0.963 39.819 39.000 -0.240 0.000 1.136 89 F HN 0.338 nan 8.300 nan 0.000 0.470 90 F N 3.981 123.977 119.950 0.075 0.000 2.434 90 F HA 0.423 4.950 4.527 -0.000 0.000 0.367 90 F C -0.468 175.327 175.800 -0.008 0.000 1.093 90 F CA -0.680 57.333 58.000 0.022 0.000 1.085 90 F CB 0.757 39.764 39.000 0.012 0.000 1.322 90 F HN 0.133 nan 8.300 nan 0.000 0.452 91 L N 3.380 124.638 121.223 0.058 0.000 2.349 91 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 91 L C 0.439 177.329 176.870 0.032 0.000 1.115 91 L CA -0.280 54.546 54.840 -0.024 0.000 0.820 91 L CB 1.236 43.197 42.059 -0.163 0.000 1.135 91 L HN 0.628 nan 8.230 nan 0.000 0.445 92 T N -2.425 112.148 114.554 0.031 0.000 2.901 92 T HA 0.342 4.692 4.350 -0.000 0.000 0.293 92 T C -0.153 174.564 174.700 0.029 0.000 1.084 92 T CA -0.696 61.424 62.100 0.032 0.000 1.008 92 T CB 1.874 70.764 68.868 0.038 0.000 1.170 92 T HN 0.617 nan 8.240 nan 0.000 0.509 93 D N -0.079 120.338 120.400 0.029 0.000 2.723 93 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 93 D C -0.304 176.028 176.300 0.054 0.000 1.138 93 D CA 0.396 54.417 54.000 0.036 0.000 0.676 93 D CB -1.350 39.468 40.800 0.030 0.000 1.069 93 D HN 0.612 nan 8.370 nan 0.000 0.430 94 V N 2.247 122.188 119.914 0.045 0.000 2.521 94 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 94 V C 0.586 176.733 176.094 0.088 0.000 1.034 94 V CA 0.243 62.574 62.300 0.051 0.000 1.045 94 V CB 1.213 33.042 31.823 0.011 0.000 0.974 94 V HN 0.363 nan 8.190 nan 0.000 0.480 95 H N 4.547 123.615 119.070 -0.003 0.000 2.589 95 H HA 0.599 5.155 4.556 -0.000 0.000 0.351 95 H C -1.581 173.735 175.328 -0.020 0.000 1.074 95 H CA -0.565 55.475 56.048 -0.014 0.000 1.203 95 H CB 2.159 31.915 29.762 -0.009 0.000 1.558 95 H HN 0.404 nan 8.280 nan 0.000 0.522 96 V N 3.959 123.465 119.914 -0.680 0.000 2.459 96 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 96 V C 0.084 175.829 176.094 -0.582 0.000 1.029 96 V CA -0.656 61.346 62.300 -0.497 0.000 0.874 96 V CB 1.485 33.099 31.823 -0.348 0.000 0.985 96 V HN 0.769 nan 8.190 nan 0.000 0.438 97 S N 4.376 119.905 115.700 -0.284 0.000 2.707 97 S HA 0.678 5.148 4.470 -0.000 0.000 0.312 97 S C -0.974 173.576 174.600 -0.083 0.000 1.116 97 S CA -0.463 57.662 58.200 -0.126 0.000 1.078 97 S CB 1.235 64.463 63.200 0.046 0.000 0.997 97 S HN 0.478 nan 8.310 nan 0.000 0.477 98 V N 4.873 124.736 119.914 -0.084 0.000 2.398 98 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 98 V C -0.113 176.001 176.094 0.033 0.000 1.026 98 V CA -0.548 61.725 62.300 -0.044 0.000 0.868 98 V CB 1.607 33.375 31.823 -0.093 0.000 0.982 98 V HN 0.919 nan 8.190 nan 0.000 0.443 99 T N 3.784 118.389 114.554 0.085 0.000 3.008 99 T HA 0.624 4.974 4.350 -0.000 0.000 0.328 99 T C 0.720 175.495 174.700 0.124 0.000 1.020 99 T CA 0.293 62.448 62.100 0.092 0.000 1.043 99 T CB 1.037 69.954 68.868 0.082 0.000 1.010 99 T HN 1.369 nan 8.240 nan 0.000 0.466 100 G N 3.913 112.781 108.800 0.112 0.000 2.574 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.301 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.301 100 G C 0.189 175.184 174.900 0.157 0.000 1.166 100 G CA 0.567 45.731 45.100 0.106 0.000 0.971 100 G HN 0.623 nan 8.290 nan 0.000 0.542 101 D N 1.473 121.953 120.400 0.134 0.000 2.431 101 D HA 0.319 4.959 4.640 -0.000 0.000 0.213 101 D C 0.532 176.977 176.300 0.241 0.000 1.130 101 D CA 0.945 55.002 54.000 0.095 0.000 0.834 101 D CB 0.575 41.352 40.800 -0.039 0.000 0.985 101 D HN 0.402 nan 8.370 nan 0.000 0.504 102 T N 0.522 115.276 114.554 0.333 0.000 2.856 102 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 102 T C -0.390 174.516 174.700 0.343 0.000 1.008 102 T CA -0.738 61.602 62.100 0.399 0.000 0.997 102 T CB 2.468 71.529 68.868 0.321 0.000 0.992 102 T HN -0.009 nan 8.240 nan 0.000 0.454 103 A N 2.423 125.432 122.820 0.315 0.000 2.371 103 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 103 A C -1.348 176.322 177.584 0.144 0.000 1.068 103 A CA -0.678 51.396 52.037 0.063 0.000 0.744 103 A CB 1.123 19.907 19.000 -0.360 0.000 1.239 103 A HN 0.710 nan 8.150 nan 0.000 0.435 104 L N 2.800 124.064 121.223 0.070 0.000 2.325 104 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 104 L C -1.115 175.797 176.870 0.071 0.000 1.004 104 L CA -0.272 54.620 54.840 0.087 0.000 0.823 104 L CB 1.935 44.036 42.059 0.070 0.000 1.236 104 L HN 0.440 nan 8.230 nan 0.000 0.415 105 V N 3.157 123.146 119.914 0.125 0.000 2.444 105 V HA 0.565 4.685 4.120 -0.000 0.000 0.294 105 V C -0.039 176.140 176.094 0.141 0.000 1.022 105 V CA -0.495 61.880 62.300 0.126 0.000 0.850 105 V CB 1.924 33.876 31.823 0.214 0.000 0.992 105 V HN 0.833 nan 8.190 nan 0.000 0.426 106 T N 1.417 116.056 114.554 0.142 0.000 2.859 106 T HA 0.810 5.160 4.350 -0.000 0.000 0.281 106 T C -0.289 174.481 174.700 0.117 0.000 1.005 106 T CA -0.602 61.570 62.100 0.120 0.000 1.025 106 T CB 1.506 70.430 68.868 0.092 0.000 0.977 106 T HN 1.111 nan 8.240 nan 0.000 0.458 107 C N -0.025 119.338 119.300 0.105 0.000 3.321 107 C HA 0.793 5.253 4.460 -0.000 0.000 0.329 107 C C -0.261 174.773 174.990 0.073 0.000 1.394 107 C CA -0.902 58.164 59.018 0.079 0.000 1.291 107 C CB 0.921 28.696 27.740 0.059 0.000 1.606 107 C HN 0.935 nan 8.230 nan 0.000 0.463 108 T N 1.809 116.395 114.554 0.053 0.000 2.744 108 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 108 T C -0.411 174.328 174.700 0.064 0.000 0.957 108 T CA 0.090 62.228 62.100 0.063 0.000 1.002 108 T CB 0.453 69.352 68.868 0.052 0.000 0.919 108 T HN 0.708 nan 8.240 nan 0.000 0.468 109 E N 3.678 123.945 120.200 0.111 0.000 2.001 109 E HA 0.132 4.482 4.350 -0.000 0.000 0.279 109 E C -0.184 176.516 176.600 0.166 0.000 1.045 109 E CA -0.550 55.951 56.400 0.168 0.000 0.833 109 E CB 0.389 30.285 29.700 0.327 0.000 1.077 109 E HN 0.442 nan 8.360 nan 0.000 0.397 110 N N 4.619 123.415 118.700 0.160 0.000 2.439 110 N HA 0.186 4.926 4.740 -0.000 0.000 0.243 110 N C -0.429 175.190 175.510 0.181 0.000 1.088 110 N CA 0.123 53.271 53.050 0.163 0.000 0.940 110 N CB 0.828 39.416 38.487 0.170 0.000 1.180 110 N HN 0.375 nan 8.380 nan 0.000 0.505 111 I N 2.258 122.869 120.570 0.068 0.000 2.354 111 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 111 I C -0.304 175.795 176.117 -0.029 0.000 0.989 111 I CA -0.885 60.347 61.300 -0.113 0.000 1.188 111 I CB 1.521 39.403 38.000 -0.196 0.000 1.342 111 I HN 0.129 nan 8.210 nan 0.000 0.457 112 L N 7.232 128.430 121.223 -0.042 0.000 2.349 112 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 112 L C -0.116 176.762 176.870 0.013 0.000 0.996 112 L CA 0.246 55.133 54.840 0.078 0.000 0.825 112 L CB 1.455 43.687 42.059 0.287 0.000 1.243 112 L HN 0.767 nan 8.230 nan 0.000 0.412 113 S N 2.581 118.319 115.700 0.064 0.000 2.697 113 S HA 1.037 5.507 4.470 -0.000 0.000 0.289 113 S C -0.483 174.220 174.600 0.172 0.000 1.149 113 S CA -0.275 57.986 58.200 0.102 0.000 0.850 113 S CB 1.851 65.050 63.200 -0.002 0.000 1.151 113 S HN 1.000 nan 8.310 nan 0.000 0.491 114 G N -0.874 108.043 108.800 0.196 0.000 2.759 114 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 114 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 114 G C -0.280 174.682 174.900 0.103 0.000 1.434 114 G CA -0.248 44.930 45.100 0.129 0.000 0.980 114 G HN 1.011 nan 8.290 nan 0.000 0.531 115 G N 0.098 108.934 108.800 0.060 0.000 2.568 115 G HA2 0.761 4.721 3.960 -0.000 0.000 0.293 115 G HA3 0.761 4.721 3.960 -0.000 0.000 0.293 115 G C -2.703 172.218 174.900 0.035 0.000 1.347 115 G CA -1.460 43.669 45.100 0.048 0.000 1.039 115 G HN 0.530 nan 8.290 nan 0.000 0.523 116 P HA 0.235 nan 4.420 nan 0.000 0.272 116 P C -2.290 175.016 177.300 0.010 0.000 1.223 116 P CA -0.950 62.162 63.100 0.020 0.000 0.784 116 P CB 0.616 32.327 31.700 0.019 0.000 0.923 117 P HA 0.194 nan 4.420 nan 0.000 0.276 117 P C -1.840 175.460 177.300 0.000 0.000 1.244 117 P CA -1.722 61.376 63.100 -0.002 0.000 0.801 117 P CB -0.011 31.684 31.700 -0.008 0.000 1.006 118 P HA -0.100 nan 4.420 nan 0.000 0.220 118 P C -0.064 177.236 177.300 -0.001 0.000 1.148 118 P CA 1.586 64.686 63.100 -0.000 0.000 0.803 118 P CB 0.127 31.826 31.700 -0.002 0.000 0.782 119 D N -3.498 116.901 120.400 -0.002 0.000 2.851 119 D HA 0.164 4.804 4.640 -0.000 0.000 0.339 119 D C 0.476 176.774 176.300 -0.003 0.000 1.347 119 D CA 0.169 54.168 54.000 -0.002 0.000 0.888 119 D CB -0.734 40.065 40.800 -0.002 0.000 1.431 119 D HN -0.149 nan 8.370 nan 0.000 0.509 120 D N -1.085 119.314 120.400 -0.002 0.000 2.310 120 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 120 D C 1.595 177.892 176.300 -0.004 0.000 0.965 120 D CA 1.689 55.688 54.000 -0.002 0.000 0.879 120 D CB -0.411 40.388 40.800 -0.001 0.000 0.921 120 D HN 0.445 nan 8.370 nan 0.000 0.510 121 S N -0.998 114.699 115.700 -0.005 0.000 2.527 121 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 121 S C 0.015 174.608 174.600 -0.011 0.000 0.985 121 S CA 0.290 58.485 58.200 -0.007 0.000 0.921 121 S CB 0.204 63.401 63.200 -0.006 0.000 0.772 121 S HN 0.412 nan 8.310 nan 0.000 0.529 122 D N 0.692 121.085 120.400 -0.012 0.000 2.433 122 D HA 0.310 4.950 4.640 -0.000 0.000 0.236 122 D C 0.559 176.847 176.300 -0.021 0.000 1.026 122 D CA -0.561 53.428 54.000 -0.018 0.000 0.884 122 D CB 1.759 42.547 40.800 -0.020 0.000 1.384 122 D HN 0.197 nan 8.370 nan 0.000 0.477 123 E N 0.859 121.039 120.200 -0.032 0.000 2.046 123 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 123 E C 0.026 176.598 176.600 -0.046 0.000 0.982 123 E CA 0.866 57.242 56.400 -0.040 0.000 0.800 123 E CB 0.427 30.092 29.700 -0.059 0.000 0.756 123 E HN 0.346 nan 8.360 nan 0.000 0.449 124 L N -1.199 119.988 121.223 -0.060 0.000 2.277 124 L HA 0.483 4.823 4.340 -0.000 0.000 0.254 124 L C 0.571 177.421 176.870 -0.034 0.000 1.044 124 L CA -0.868 53.941 54.840 -0.053 0.000 0.842 124 L CB 1.792 43.789 42.059 -0.103 0.000 1.422 124 L HN 0.083 nan 8.230 nan 0.000 0.422 125 G N -0.072 108.718 108.800 -0.016 0.000 2.611 125 G HA2 0.426 4.386 3.960 -0.000 0.000 0.273 125 G HA3 0.426 4.386 3.960 -0.000 0.000 0.273 125 G C -2.598 172.295 174.900 -0.011 0.000 1.305 125 G CA -0.830 44.266 45.100 -0.007 0.000 1.010 125 G HN 0.334 nan 8.290 nan 0.000 0.509 126 P HA 0.184 nan 4.420 nan 0.000 0.269 126 P C -0.325 176.980 177.300 0.009 0.000 1.209 126 P CA -0.091 63.008 63.100 -0.002 0.000 0.776 126 P CB 0.556 32.258 31.700 0.004 0.000 0.876 127 L N 1.820 123.049 121.223 0.009 0.000 2.357 127 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 127 L C 0.370 177.263 176.870 0.038 0.000 1.080 127 L CA -0.781 54.079 54.840 0.034 0.000 0.803 127 L CB 1.169 43.249 42.059 0.035 0.000 1.174 127 L HN 0.190 nan 8.230 nan 0.000 0.443 128 V N -0.542 119.403 119.914 0.052 0.000 2.656 128 V HA 0.924 5.044 4.120 -0.000 0.000 0.307 128 V C -0.064 176.058 176.094 0.046 0.000 1.051 128 V CA -0.371 61.954 62.300 0.042 0.000 0.893 128 V CB 1.428 33.274 31.823 0.038 0.000 0.999 128 V HN 0.729 nan 8.190 nan 0.000 0.426 129 G N 3.451 112.274 108.800 0.039 0.000 2.400 129 G HA2 0.685 4.645 3.960 -0.000 0.000 0.333 129 G HA3 0.685 4.645 3.960 -0.000 0.000 0.333 129 G C -1.061 173.861 174.900 0.037 0.000 1.143 129 G CA -0.703 44.421 45.100 0.039 0.000 0.914 129 G HN 0.861 nan 8.290 nan 0.000 0.480 130 Q N -0.316 119.508 119.800 0.039 0.000 2.372 130 Q HA 0.450 4.790 4.340 -0.000 0.000 0.273 130 Q C -1.477 174.560 176.000 0.062 0.000 1.078 130 Q CA -0.888 54.946 55.803 0.050 0.000 0.806 130 Q CB 3.092 31.864 28.738 0.057 0.000 1.332 130 Q HN 0.404 nan 8.270 nan 0.000 0.435 131 L N 2.705 123.966 121.223 0.063 0.000 2.280 131 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 131 L C -1.499 175.421 176.870 0.082 0.000 1.023 131 L CA -0.358 54.523 54.840 0.068 0.000 0.819 131 L CB 1.332 43.422 42.059 0.051 0.000 1.212 131 L HN 0.467 nan 8.230 nan 0.000 0.420 132 V N 5.034 125.010 119.914 0.104 0.000 2.925 132 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 132 V C -0.730 175.436 176.094 0.120 0.000 1.104 132 V CA -0.598 61.778 62.300 0.126 0.000 0.954 132 V CB 2.587 34.516 31.823 0.177 0.000 1.022 132 V HN 0.578 nan 8.190 nan 0.000 0.427 133 V N 0.814 120.791 119.914 0.105 0.000 2.769 133 V HA 1.072 5.192 4.120 -0.000 0.000 0.312 133 V C -0.257 175.896 176.094 0.099 0.000 1.061 133 V CA -0.704 61.651 62.300 0.091 0.000 0.931 133 V CB 1.662 33.514 31.823 0.050 0.000 1.010 133 V HN 1.321 nan 8.190 nan 0.000 0.433 134 A N 2.039 124.927 122.820 0.114 0.000 2.414 134 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 134 A C -0.213 177.421 177.584 0.083 0.000 1.054 134 A CA -0.605 51.500 52.037 0.113 0.000 0.724 134 A CB 1.964 21.135 19.000 0.284 0.000 1.267 134 A HN 0.975 nan 8.150 nan 0.000 0.418 135 T N 3.060 117.628 114.554 0.022 0.000 2.772 135 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 135 T C -0.613 174.095 174.700 0.014 0.000 0.994 135 T CA -0.507 61.604 62.100 0.018 0.000 0.951 135 T CB 0.273 69.114 68.868 -0.046 0.000 0.933 135 T HN 0.572 nan 8.240 nan 0.000 0.447 136 N N 2.308 121.031 118.700 0.038 0.000 2.392 136 N HA 0.484 5.224 4.740 -0.000 0.000 0.283 136 N C -0.941 174.471 175.510 -0.164 0.000 1.003 136 N CA -0.508 52.472 53.050 -0.116 0.000 0.892 136 N CB 2.070 40.494 38.487 -0.105 0.000 1.193 136 N HN 0.274 nan 8.380 nan 0.000 0.487 137 V N 3.401 123.137 119.914 -0.298 0.000 2.357 137 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 137 V C -0.481 175.496 176.094 -0.194 0.000 1.018 137 V CA -0.581 61.648 62.300 -0.118 0.000 0.841 137 V CB -0.093 31.675 31.823 -0.092 0.000 0.991 137 V HN 0.420 nan 8.190 nan 0.000 0.437 138 F N 3.533 123.551 119.950 0.114 0.000 2.483 138 F HA 0.837 5.364 4.527 -0.000 0.000 0.329 138 F C 0.300 176.328 175.800 0.381 0.000 1.064 138 F CA -0.874 57.243 58.000 0.194 0.000 0.986 138 F CB 1.645 40.746 39.000 0.168 0.000 1.218 138 F HN 0.301 nan 8.300 nan 0.000 0.484 139 R N 1.217 122.036 120.500 0.532 0.000 2.532 139 R HA 0.355 4.695 4.340 -0.000 0.000 0.297 139 R C -1.001 175.265 176.300 -0.058 0.000 0.984 139 R CA -0.818 55.421 56.100 0.231 0.000 0.884 139 R CB 1.301 31.579 30.300 -0.036 0.000 1.182 139 R HN 0.670 nan 8.270 nan 0.000 0.442 140 R N 2.379 122.589 120.500 -0.482 0.000 2.449 140 R HA 0.214 4.554 4.340 -0.000 0.000 0.296 140 R C -0.658 175.335 176.300 -0.512 0.000 1.047 140 R CA 0.639 56.136 56.100 -1.004 0.000 1.018 140 R CB 0.312 29.998 30.300 -1.023 0.000 0.962 140 R HN 0.857 nan 8.270 nan 0.000 0.428 141 T N 1.118 115.392 114.554 -0.466 0.000 2.883 141 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 141 T C -2.216 172.335 174.700 -0.248 0.000 1.117 141 T CA -1.759 60.174 62.100 -0.280 0.000 1.006 141 T CB 2.032 70.785 68.868 -0.193 0.000 1.191 141 T HN 0.314 nan 8.240 nan 0.000 0.508 142 P HA 0.102 nan 4.420 nan 0.000 0.228 142 P C 0.347 177.576 177.300 -0.119 0.000 1.151 142 P CA 0.784 63.800 63.100 -0.139 0.000 0.770 142 P CB 0.073 31.711 31.700 -0.102 0.000 0.786 143 D N -1.199 119.130 120.400 -0.117 0.000 2.402 143 D HA 0.295 4.935 4.640 -0.000 0.000 0.216 143 D C 1.151 177.405 176.300 -0.078 0.000 1.128 143 D CA 0.379 54.331 54.000 -0.080 0.000 0.833 143 D CB 0.871 41.634 40.800 -0.060 0.000 0.971 143 D HN 0.103 nan 8.370 nan 0.000 0.503 144 G N 0.734 109.454 108.800 -0.133 0.000 2.422 144 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.607 144 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.607 144 G C -1.586 173.207 174.900 -0.178 0.000 1.270 144 G CA -1.134 43.890 45.100 -0.126 0.000 0.992 144 G HN 0.099 nan 8.290 nan 0.000 0.499 145 W N 1.491 122.763 121.300 -0.048 0.000 2.304 145 W HA 0.643 5.303 4.660 -0.000 0.000 0.313 145 W C 0.625 177.180 176.519 0.060 0.000 1.323 145 W CA -0.157 57.181 57.345 -0.011 0.000 1.223 145 W CB 1.124 30.512 29.460 -0.121 0.000 1.237 145 W HN 0.278 nan 8.180 nan 0.000 0.535 146 K N 3.983 124.554 120.400 0.286 0.000 2.371 146 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 146 K C -0.696 175.933 176.600 0.047 0.000 0.934 146 K CA -1.211 55.149 56.287 0.121 0.000 0.798 146 K CB 2.219 34.722 32.500 0.005 0.000 1.204 146 K HN 0.408 nan 8.250 nan 0.000 0.427 147 L N 2.023 123.055 121.223 -0.318 0.000 2.410 147 L HA 0.027 4.367 4.340 -0.000 0.000 0.273 147 L C 0.678 177.375 176.870 -0.289 0.000 1.152 147 L CA 0.005 54.374 54.840 -0.785 0.000 0.855 147 L CB 0.382 41.416 42.059 -1.709 0.000 1.129 147 L HN 0.705 nan 8.230 nan 0.000 0.463 148 W N 2.840 123.913 121.300 -0.379 0.000 2.798 148 W HA 0.168 4.828 4.660 -0.000 0.000 0.260 148 W C 0.493 177.023 176.519 0.019 0.000 1.165 148 W CA -0.025 57.269 57.345 -0.086 0.000 1.501 148 W CB 0.430 29.857 29.460 -0.054 0.000 1.023 148 W HN 0.418 nan 8.180 nan 0.000 0.615 149 S N 0.271 115.951 115.700 -0.033 0.000 2.548 149 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 149 S C -1.720 172.806 174.600 -0.123 0.000 1.129 149 S CA -0.507 57.672 58.200 -0.035 0.000 0.931 149 S CB 0.824 63.908 63.200 -0.193 0.000 1.068 149 S HN 0.212 nan 8.310 nan 0.000 0.480 150 H N 3.184 122.235 119.070 -0.033 0.000 2.589 150 H HA 0.382 4.938 4.556 -0.000 0.000 0.335 150 H C -1.607 173.763 175.328 0.071 0.000 1.019 150 H CA -0.325 55.696 56.048 -0.045 0.000 1.213 150 H CB 1.173 30.943 29.762 0.013 0.000 1.472 150 H HN 0.875 nan 8.280 nan 0.000 0.508 151 H N 3.712 122.531 119.070 -0.417 0.000 2.727 151 H HA 0.594 5.150 4.556 -0.000 0.000 0.330 151 H C -1.573 173.521 175.328 -0.390 0.000 0.986 151 H CA -0.606 55.227 56.048 -0.359 0.000 1.251 151 H CB 1.030 30.688 29.762 -0.173 0.000 1.493 151 H HN 0.742 nan 8.280 nan 0.000 0.515 152 A N 3.482 126.244 122.820 -0.098 0.000 2.374 152 A HA 0.695 5.015 4.320 -0.000 0.000 0.317 152 A C -0.942 176.739 177.584 0.162 0.000 1.094 152 A CA -0.376 51.671 52.037 0.017 0.000 0.765 152 A CB 1.352 20.379 19.000 0.044 0.000 1.268 152 A HN 0.713 nan 8.150 nan 0.000 0.438 153 S N 1.269 117.055 115.700 0.143 0.000 2.537 153 S HA 0.791 5.261 4.470 -0.000 0.000 0.270 153 S C -3.338 171.330 174.600 0.113 0.000 1.142 153 S CA -1.355 56.927 58.200 0.137 0.000 0.870 153 S CB 1.884 65.151 63.200 0.112 0.000 1.112 153 S HN 0.546 nan 8.310 nan 0.000 0.466 154 P HA 0.202 nan 4.420 nan 0.000 0.271 154 P C -0.651 176.690 177.300 0.068 0.000 1.216 154 P CA -0.291 62.863 63.100 0.091 0.000 0.776 154 P CB 0.577 32.331 31.700 0.089 0.000 0.881 155 V N 5.068 125.018 119.914 0.059 0.000 2.368 155 V HA 0.164 4.284 4.120 -0.000 0.000 0.266 155 V C 0.683 176.801 176.094 0.039 0.000 1.045 155 V CA -0.216 62.109 62.300 0.043 0.000 0.899 155 V CB 0.118 31.965 31.823 0.039 0.000 1.006 155 V HN 0.373 nan 8.190 nan 0.000 0.470 156 L N 4.709 125.953 121.223 0.035 0.000 2.295 156 L HA 0.704 5.044 4.340 -0.000 0.000 0.285 156 L C 0.817 177.701 176.870 0.024 0.000 1.035 156 L CA -0.321 54.538 54.840 0.032 0.000 0.806 156 L CB 1.570 43.649 42.059 0.033 0.000 1.214 156 L HN 0.705 nan 8.230 nan 0.000 0.426 157 A N 0.000 122.833 122.820 0.022 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.047 52.037 0.017 0.000 0.836 157 A CB 0.000 19.009 19.000 0.015 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486