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 3mcf_1_A DATA FIRST_RESID 16 DATA SEQUENCE MKKRAACLCF RSEREDEVLL VSSSRYPDRW IVPGGGMEPE EEPGGAAVRE DATA SEQUENCE VYEEAGVKGK LGRLLGVFEX XXXXXHRTYV YVLTVTELLE DWEDSVSIGR DATA SEQUENCE KREWFKVEDA IKVLQCHKPV HAEYLEKLKA HHHHHH 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.361 176.300 0.102 0.000 1.140 16 M CA 0.000 55.386 55.300 0.144 0.000 0.988 16 M CB 0.000 32.689 32.600 0.148 0.000 1.302 17 K N 2.550 122.993 120.400 0.072 0.000 2.316 17 K HA 0.435 4.754 4.320 -0.000 0.000 0.289 17 K C -0.476 176.201 176.600 0.129 0.000 1.070 17 K CA -0.026 56.287 56.287 0.044 0.000 0.928 17 K CB 0.450 32.909 32.500 -0.069 0.000 1.039 17 K HN 0.662 nan 8.250 nan 0.000 0.480 18 K N 3.537 124.023 120.400 0.144 0.000 2.172 18 K HA 0.463 4.783 4.320 -0.000 0.000 0.276 18 K C -0.016 176.707 176.600 0.206 0.000 1.013 18 K CA -0.593 55.828 56.287 0.224 0.000 0.913 18 K CB 1.328 34.002 32.500 0.291 0.000 1.055 18 K HN 0.507 nan 8.250 nan 0.000 0.461 19 R N 0.645 121.292 120.500 0.245 0.000 2.837 19 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 19 R C -1.240 175.221 176.300 0.269 0.000 0.993 19 R CA -0.953 55.271 56.100 0.206 0.000 0.931 19 R CB 2.132 32.531 30.300 0.165 0.000 1.206 19 R HN 0.655 nan 8.270 nan 0.000 0.474 20 A N 0.847 123.787 122.820 0.200 0.000 2.356 20 A HA 0.917 5.237 4.320 -0.000 0.000 0.323 20 A C -1.203 176.442 177.584 0.103 0.000 1.119 20 A CA -0.495 51.662 52.037 0.199 0.000 0.790 20 A CB 1.780 20.883 19.000 0.172 0.000 1.273 20 A HN 0.745 nan 8.150 nan 0.000 0.452 21 A N -0.426 122.419 122.820 0.042 0.000 2.556 21 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 21 A C -1.091 176.465 177.584 -0.046 0.000 1.091 21 A CA -0.346 51.661 52.037 -0.050 0.000 0.704 21 A CB 1.225 20.111 19.000 -0.191 0.000 1.300 21 A HN 1.946 nan 8.150 nan 0.000 0.406 22 C N 1.854 121.116 119.300 -0.063 0.000 2.516 22 C HA 0.600 5.059 4.460 -0.000 0.000 0.338 22 C C -1.094 173.825 174.990 -0.119 0.000 1.132 22 C CA -0.611 58.382 59.018 -0.042 0.000 1.310 22 C CB -0.349 27.389 27.740 -0.004 0.000 1.898 22 C HN 0.763 nan 8.230 nan 0.000 0.452 23 L N 5.669 126.794 121.223 -0.163 0.000 2.295 23 L HA 0.327 4.666 4.340 -0.000 0.000 0.288 23 L C -0.011 176.538 176.870 -0.535 0.000 1.079 23 L CA -0.095 54.526 54.840 -0.364 0.000 0.830 23 L CB 0.169 42.010 42.059 -0.362 0.000 1.200 23 L HN 0.638 nan 8.230 nan 0.000 0.438 24 C N 4.064 123.102 119.300 -0.436 0.000 2.265 24 C HA 0.511 4.971 4.460 -0.000 0.000 0.332 24 C C 0.188 175.069 174.990 -0.180 0.000 1.248 24 C CA -0.685 58.188 59.018 -0.242 0.000 1.727 24 C CB -0.646 27.020 27.740 -0.124 0.000 2.348 24 C HN 0.418 nan 8.230 nan 0.000 0.519 25 F N 1.801 121.914 119.950 0.272 0.000 2.458 25 F HA 0.487 5.014 4.527 -0.000 0.000 0.330 25 F C 1.524 177.448 175.800 0.207 0.000 1.082 25 F CA -0.851 57.315 58.000 0.276 0.000 0.995 25 F CB 0.799 39.892 39.000 0.154 0.000 1.170 25 F HN 0.514 nan 8.300 nan 0.000 0.478 26 R N 0.275 120.824 120.500 0.082 0.000 2.189 26 R HA 0.017 4.356 4.340 -0.000 0.000 0.218 26 R C -0.000 176.236 176.300 -0.106 0.000 1.074 26 R CA 1.095 56.972 56.100 -0.373 0.000 0.991 26 R CB 0.139 29.800 30.300 -1.065 0.000 0.883 26 R HN 0.826 nan 8.270 nan 0.000 0.457 27 S N -2.173 113.527 115.700 0.000 0.000 2.727 27 S HA 0.177 4.647 4.470 -0.000 0.000 0.278 27 S C -0.093 174.511 174.600 0.008 0.000 1.186 27 S CA -0.945 57.252 58.200 -0.006 0.000 0.836 27 S CB 1.170 64.331 63.200 -0.065 0.000 1.186 27 S HN -0.025 nan 8.310 nan 0.000 0.499 28 E N 0.383 120.571 120.200 -0.020 0.000 2.418 28 E HA 0.127 4.477 4.350 -0.000 0.000 0.197 28 E C 1.746 178.274 176.600 -0.120 0.000 1.026 28 E CA 0.518 56.890 56.400 -0.046 0.000 0.862 28 E CB -0.227 29.456 29.700 -0.027 0.000 0.799 28 E HN 0.473 nan 8.360 nan 0.000 0.518 29 R N 0.700 121.125 120.500 -0.125 0.000 2.148 29 R HA -0.062 4.277 4.340 -0.000 0.000 0.227 29 R C 0.174 176.317 176.300 -0.263 0.000 1.103 29 R CA 0.809 56.811 56.100 -0.164 0.000 0.983 29 R CB -0.275 29.955 30.300 -0.117 0.000 0.874 29 R HN 0.200 nan 8.270 nan 0.000 0.451 30 E N 0.563 120.561 120.200 -0.336 0.000 2.440 30 E HA -0.204 4.146 4.350 -0.000 0.000 0.246 30 E C -0.374 176.090 176.600 -0.227 0.000 1.165 30 E CA 0.839 56.810 56.400 -0.716 0.000 0.726 30 E CB -0.824 28.323 29.700 -0.922 0.000 1.271 30 E HN 0.609 nan 8.360 nan 0.000 0.397 31 D N -0.407 119.971 120.400 -0.036 0.000 2.417 31 D HA 0.058 4.697 4.640 -0.000 0.000 0.207 31 D C 0.262 176.659 176.300 0.162 0.000 1.075 31 D CA 0.183 54.224 54.000 0.069 0.000 0.851 31 D CB 0.394 41.198 40.800 0.008 0.000 0.976 31 D HN 0.232 nan 8.370 nan 0.000 0.505 32 E N 0.258 120.592 120.200 0.223 0.000 2.224 32 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 32 E C -1.607 175.310 176.600 0.528 0.000 0.878 32 E CA -0.869 55.693 56.400 0.269 0.000 0.759 32 E CB 3.227 32.931 29.700 0.008 0.000 1.164 32 E HN -0.066 nan 8.360 nan 0.000 0.414 33 V N 4.383 124.610 119.914 0.522 0.000 2.628 33 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 33 V C -1.129 175.159 176.094 0.323 0.000 1.045 33 V CA -0.832 61.682 62.300 0.356 0.000 0.905 33 V CB 1.775 33.661 31.823 0.105 0.000 0.997 33 V HN 0.535 nan 8.190 nan 0.000 0.436 34 L N 6.927 128.150 121.223 0.001 0.000 2.260 34 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 34 L C -0.472 176.301 176.870 -0.162 0.000 1.057 34 L CA 0.460 55.082 54.840 -0.364 0.000 0.811 34 L CB 0.642 42.201 42.059 -0.833 0.000 1.184 34 L HN 0.599 nan 8.230 nan 0.000 0.429 35 L N 5.366 126.561 121.223 -0.046 0.000 2.358 35 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 35 L C -0.284 176.721 176.870 0.226 0.000 1.032 35 L CA -1.065 53.807 54.840 0.054 0.000 0.805 35 L CB 1.852 43.883 42.059 -0.047 0.000 1.253 35 L HN 0.468 nan 8.230 nan 0.000 0.452 36 V N -2.036 118.090 119.914 0.353 0.000 3.074 36 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 36 V C -0.009 176.318 176.094 0.389 0.000 1.117 36 V CA -0.818 61.724 62.300 0.403 0.000 1.014 36 V CB 1.697 33.643 31.823 0.204 0.000 1.057 36 V HN 0.844 nan 8.190 nan 0.000 0.438 37 S N 1.421 117.197 115.700 0.127 0.000 2.580 37 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 37 S C 0.361 174.933 174.600 -0.046 0.000 1.329 37 S CA 0.218 58.304 58.200 -0.189 0.000 1.036 37 S CB 1.113 64.103 63.200 -0.350 0.000 0.919 37 S HN 1.720 nan 8.310 nan 0.000 0.515 38 S N 1.131 116.789 115.700 -0.069 0.000 2.564 38 S HA 0.186 4.656 4.470 -0.000 0.000 0.278 38 S C 1.410 175.982 174.600 -0.047 0.000 1.333 38 S CA -0.168 58.029 58.200 -0.005 0.000 1.048 38 S CB 0.375 63.614 63.200 0.065 0.000 0.900 38 S HN 1.049 nan 8.310 nan 0.000 0.505 39 S N 4.714 120.387 115.700 -0.045 0.000 2.414 39 S HA 0.032 4.501 4.470 -0.000 0.000 0.227 39 S C 1.707 176.217 174.600 -0.150 0.000 1.022 39 S CA 0.177 58.331 58.200 -0.078 0.000 0.958 39 S CB -0.250 62.918 63.200 -0.053 0.000 0.797 39 S HN 0.805 nan 8.310 nan 0.000 0.493 40 R N -0.372 119.990 120.500 -0.229 0.000 2.100 40 R HA 0.172 4.512 4.340 -0.000 0.000 0.220 40 R C -0.266 175.634 176.300 -0.666 0.000 1.091 40 R CA 0.723 56.529 56.100 -0.491 0.000 0.986 40 R CB 0.014 29.895 30.300 -0.698 0.000 0.888 40 R HN 0.488 nan 8.270 nan 0.000 0.444 41 Y N -0.151 120.080 120.300 -0.115 0.000 2.805 41 Y HA 0.308 4.858 4.550 -0.000 0.000 0.339 41 Y C -1.988 173.807 175.900 -0.175 0.000 1.012 41 Y CA -2.822 55.190 58.100 -0.148 0.000 1.262 41 Y CB 1.380 39.731 38.460 -0.181 0.000 1.100 41 Y HN -0.044 nan 8.280 nan 0.000 0.559 42 P HA -0.103 nan 4.420 nan 0.000 0.234 42 P C 0.758 177.935 177.300 -0.205 0.000 1.167 42 P CA 1.292 64.312 63.100 -0.134 0.000 0.763 42 P CB 0.442 32.075 31.700 -0.113 0.000 0.835 43 D N -1.502 118.789 120.400 -0.182 0.000 2.395 43 D HA 0.074 4.714 4.640 -0.000 0.000 0.213 43 D C 0.425 176.517 176.300 -0.347 0.000 1.110 43 D CA -0.048 53.805 54.000 -0.246 0.000 0.835 43 D CB 0.224 40.951 40.800 -0.122 0.000 0.965 43 D HN -0.021 nan 8.370 nan 0.000 0.505 44 R N -0.531 119.776 120.500 -0.322 0.000 2.643 44 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 44 R C -0.823 175.234 176.300 -0.406 0.000 0.995 44 R CA -0.717 55.214 56.100 -0.282 0.000 1.032 44 R CB 1.193 31.409 30.300 -0.140 0.000 1.126 44 R HN 0.034 nan 8.270 nan 0.000 0.505 45 W N 2.820 124.123 121.300 0.004 0.000 2.570 45 W HA 0.561 5.221 4.660 -0.000 0.000 0.337 45 W C 0.170 176.668 176.519 -0.034 0.000 1.067 45 W CA -0.573 56.760 57.345 -0.021 0.000 1.229 45 W CB 1.026 30.411 29.460 -0.125 0.000 1.355 45 W HN 0.433 nan 8.180 nan 0.000 0.555 46 I N -1.095 119.644 120.570 0.281 0.000 3.191 46 I HA 0.690 4.860 4.170 -0.000 0.000 0.313 46 I C -1.112 175.172 176.117 0.278 0.000 1.193 46 I CA -1.523 59.934 61.300 0.260 0.000 0.968 46 I CB 1.518 39.643 38.000 0.207 0.000 1.262 46 I HN -0.002 nan 8.210 nan 0.000 0.456 47 V N 3.963 124.096 119.914 0.365 0.000 2.530 47 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 47 V C -1.872 174.260 176.094 0.063 0.000 1.048 47 V CA -1.153 61.177 62.300 0.051 0.000 0.997 47 V CB 0.684 32.389 31.823 -0.196 0.000 0.987 47 V HN 0.663 nan 8.190 nan 0.000 0.477 48 P HA 0.454 nan 4.420 nan 0.000 0.272 48 P C 0.058 177.377 177.300 0.032 0.000 1.223 48 P CA 0.375 63.503 63.100 0.047 0.000 0.784 48 P CB 1.239 32.942 31.700 0.006 0.000 0.923 49 G N -0.533 108.306 108.800 0.065 0.000 2.323 49 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 49 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 49 G C -1.130 173.824 174.900 0.089 0.000 1.278 49 G CA 0.047 45.187 45.100 0.067 0.000 0.860 49 G HN 0.789 nan 8.290 nan 0.000 0.504 50 G N -2.066 106.791 108.800 0.095 0.000 2.342 50 G HA2 0.679 4.639 3.960 -0.000 0.000 0.297 50 G HA3 0.679 4.639 3.960 -0.000 0.000 0.297 50 G C -0.112 174.845 174.900 0.094 0.000 1.313 50 G CA 0.406 45.561 45.100 0.091 0.000 0.830 50 G HN 1.743 nan 8.290 nan 0.000 0.506 51 G N -0.690 108.158 108.800 0.080 0.000 2.432 51 G HA2 0.522 4.482 3.960 -0.000 0.000 0.257 51 G HA3 0.522 4.482 3.960 -0.000 0.000 0.257 51 G C 0.053 174.995 174.900 0.070 0.000 1.238 51 G CA -0.361 44.785 45.100 0.078 0.000 0.838 51 G HN 0.549 nan 8.290 nan 0.000 0.547 52 M N 1.260 120.906 119.600 0.077 0.000 2.318 52 M HA 0.245 4.725 4.480 -0.000 0.000 0.347 52 M C 0.408 176.732 176.300 0.040 0.000 1.175 52 M CA -0.252 55.082 55.300 0.057 0.000 1.075 52 M CB 1.706 34.345 32.600 0.065 0.000 1.614 52 M HN 0.562 nan 8.290 nan 0.000 0.456 53 E N 2.429 122.643 120.200 0.024 0.000 2.416 53 E HA 0.137 4.487 4.350 -0.000 0.000 0.254 53 E C -2.287 174.321 176.600 0.014 0.000 1.241 53 E CA -1.469 54.941 56.400 0.016 0.000 0.969 53 E CB -0.186 29.520 29.700 0.009 0.000 0.999 53 E HN 0.335 nan 8.360 nan 0.000 0.481 54 P HA -0.050 nan 4.420 nan 0.000 0.263 54 P C -0.677 176.625 177.300 0.002 0.000 1.195 54 P CA 0.571 63.677 63.100 0.010 0.000 0.762 54 P CB 0.383 32.088 31.700 0.008 0.000 0.799 55 E N -0.706 119.495 120.200 0.002 0.000 3.065 55 E HA -0.263 4.087 4.350 -0.000 0.000 0.277 55 E C 0.169 176.755 176.600 -0.023 0.000 1.008 55 E CA 0.964 57.359 56.400 -0.009 0.000 0.864 55 E CB -1.435 28.262 29.700 -0.006 0.000 1.439 55 E HN 0.671 nan 8.360 nan 0.000 0.445 56 E N 0.827 121.013 120.200 -0.024 0.000 2.373 56 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 56 E C -0.188 176.370 176.600 -0.069 0.000 1.032 56 E CA -0.023 56.355 56.400 -0.037 0.000 0.889 56 E CB 0.573 30.258 29.700 -0.024 0.000 0.984 56 E HN 0.061 nan 8.360 nan 0.000 0.425 57 E N 4.892 125.046 120.200 -0.077 0.000 2.344 57 E HA 0.012 4.362 4.350 -0.000 0.000 0.270 57 E C -1.754 174.769 176.600 -0.127 0.000 1.021 57 E CA -1.588 54.749 56.400 -0.106 0.000 0.887 57 E CB 0.826 30.473 29.700 -0.089 0.000 0.997 57 E HN 0.434 nan 8.360 nan 0.000 0.429 58 P HA -0.152 nan 4.420 nan 0.000 0.218 58 P C 1.300 178.520 177.300 -0.133 0.000 1.149 58 P CA 1.037 64.073 63.100 -0.106 0.000 0.817 58 P CB 0.195 31.788 31.700 -0.177 0.000 0.785 59 G N 0.021 108.625 108.800 -0.325 0.000 2.421 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 59 G C 1.838 176.518 174.900 -0.366 0.000 1.171 59 G CA 0.908 45.586 45.100 -0.703 0.000 0.775 59 G HN 0.353 nan 8.290 nan 0.000 0.543 60 G N 1.082 109.754 108.800 -0.213 0.000 2.442 60 G HA2 0.030 3.990 3.960 -0.000 0.000 0.219 60 G HA3 0.030 3.990 3.960 -0.000 0.000 0.219 60 G C 2.040 176.879 174.900 -0.102 0.000 1.141 60 G CA 1.576 46.594 45.100 -0.137 0.000 0.763 60 G HN 0.658 nan 8.290 nan 0.000 0.554 61 A N 1.169 123.938 122.820 -0.086 0.000 1.902 61 A HA 0.284 4.603 4.320 -0.000 0.000 0.217 61 A C 2.831 180.401 177.584 -0.023 0.000 1.181 61 A CA 2.196 54.213 52.037 -0.033 0.000 0.623 61 A CB -0.801 18.197 19.000 -0.004 0.000 0.818 61 A HN 0.782 nan 8.150 nan 0.000 0.443 62 A N -0.511 122.275 122.820 -0.057 0.000 1.883 62 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 62 A C 2.243 179.805 177.584 -0.037 0.000 1.186 62 A CA 1.910 53.926 52.037 -0.035 0.000 0.624 62 A CB -1.027 17.931 19.000 -0.069 0.000 0.822 62 A HN 0.404 nan 8.150 nan 0.000 0.444 63 V N 0.218 120.087 119.914 -0.075 0.000 2.343 63 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 63 V C 2.697 178.796 176.094 0.008 0.000 1.051 63 V CA 2.387 64.660 62.300 -0.045 0.000 1.036 63 V CB -0.830 30.945 31.823 -0.080 0.000 0.654 63 V HN 0.735 nan 8.190 nan 0.000 0.451 64 R N 0.242 120.743 120.500 0.002 0.000 2.073 64 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 64 R C 2.228 178.594 176.300 0.111 0.000 1.134 64 R CA 2.151 58.281 56.100 0.050 0.000 0.952 64 R CB -0.276 30.038 30.300 0.023 0.000 0.850 64 R HN 0.598 nan 8.270 nan 0.000 0.433 65 E N 0.118 120.359 120.200 0.068 0.000 2.077 65 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 65 E C 1.977 178.616 176.600 0.065 0.000 0.989 65 E CA 1.811 58.254 56.400 0.071 0.000 0.800 65 E CB -0.047 29.685 29.700 0.054 0.000 0.746 65 E HN 0.423 nan 8.360 nan 0.000 0.452 66 V N -0.886 119.055 119.914 0.044 0.000 2.667 66 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 66 V C 2.087 178.179 176.094 -0.003 0.000 1.065 66 V CA 1.410 63.708 62.300 -0.003 0.000 1.083 66 V CB -0.819 30.988 31.823 -0.027 0.000 0.692 66 V HN 0.227 nan 8.190 nan 0.000 0.468 67 Y N 2.004 122.276 120.300 -0.047 0.000 2.163 67 Y HA -0.111 4.438 4.550 -0.000 0.000 0.288 67 Y C 2.526 178.440 175.900 0.024 0.000 1.136 67 Y CA 2.392 60.473 58.100 -0.032 0.000 1.147 67 Y CB -0.161 38.295 38.460 -0.007 0.000 0.987 67 Y HN 0.358 nan 8.280 nan 0.000 0.509 68 E N -0.325 119.942 120.200 0.111 0.000 2.046 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 68 E C 2.049 178.747 176.600 0.163 0.000 0.982 68 E CA 1.416 57.877 56.400 0.101 0.000 0.800 68 E CB -0.081 29.704 29.700 0.141 0.000 0.756 68 E HN 0.614 nan 8.360 nan 0.000 0.449 69 E N -0.093 120.177 120.200 0.117 0.000 2.170 69 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 69 E C 1.424 178.122 176.600 0.163 0.000 0.981 69 E CA 0.819 57.320 56.400 0.169 0.000 0.830 69 E CB 0.284 30.045 29.700 0.101 0.000 0.775 69 E HN 0.146 nan 8.360 nan 0.000 0.470 70 A N -0.044 122.647 122.820 -0.215 0.000 2.508 70 A HA 0.418 4.738 4.320 -0.000 0.000 0.250 70 A C 1.372 178.141 177.584 -1.358 0.000 1.208 70 A CA 0.467 52.120 52.037 -0.640 0.000 0.960 70 A CB 0.537 19.307 19.000 -0.383 0.000 1.099 70 A HN 0.218 nan 8.150 nan 0.000 0.542 71 G N -0.279 107.860 108.800 -1.100 0.000 2.246 71 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.273 71 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.273 71 G C 0.015 174.626 174.900 -0.482 0.000 1.055 71 G CA 0.375 44.977 45.100 -0.830 0.000 0.851 71 G HN 0.854 nan 8.290 nan 0.000 0.500 72 V N 0.098 119.826 119.914 -0.309 0.000 2.427 72 V HA 0.556 4.675 4.120 -0.000 0.000 0.286 72 V C 0.507 176.641 176.094 0.068 0.000 1.034 72 V CA -0.306 61.917 62.300 -0.128 0.000 0.893 72 V CB 1.715 33.457 31.823 -0.133 0.000 0.982 72 V HN 0.358 nan 8.190 nan 0.000 0.452 73 K N 2.756 123.204 120.400 0.080 0.000 2.259 73 K HA 0.852 5.172 4.320 -0.000 0.000 0.252 73 K C 0.071 176.711 176.600 0.066 0.000 0.936 73 K CA -0.404 55.944 56.287 0.101 0.000 0.810 73 K CB 2.322 34.888 32.500 0.111 0.000 1.143 73 K HN 0.924 nan 8.250 nan 0.000 0.427 74 G N 1.053 109.884 108.800 0.053 0.000 2.427 74 G HA2 0.197 4.157 3.960 -0.000 0.000 0.306 74 G HA3 0.197 4.157 3.960 -0.000 0.000 0.306 74 G C -1.822 173.104 174.900 0.044 0.000 1.280 74 G CA -0.752 44.383 45.100 0.058 0.000 0.837 74 G HN 0.391 nan 8.290 nan 0.000 0.482 75 K N 0.569 121.003 120.400 0.057 0.000 2.316 75 K HA 0.548 4.867 4.320 -0.000 0.000 0.267 75 K C -0.513 176.123 176.600 0.061 0.000 1.025 75 K CA -0.675 55.642 56.287 0.050 0.000 0.896 75 K CB 1.135 33.668 32.500 0.056 0.000 1.124 75 K HN 0.401 nan 8.250 nan 0.000 0.451 76 L N 4.361 125.604 121.223 0.033 0.000 2.499 76 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 76 L C 0.377 177.299 176.870 0.086 0.000 1.195 76 L CA 0.952 55.812 54.840 0.035 0.000 0.882 76 L CB 0.833 42.861 42.059 -0.053 0.000 1.133 76 L HN 0.828 nan 8.230 nan 0.000 0.483 77 G N 4.879 113.771 108.800 0.153 0.000 2.940 77 G HA2 0.391 4.351 3.960 -0.000 0.000 0.164 77 G HA3 0.391 4.351 3.960 -0.000 0.000 0.164 77 G C -0.649 174.401 174.900 0.249 0.000 1.326 77 G CA -0.787 44.421 45.100 0.181 0.000 1.020 77 G HN 0.855 nan 8.290 nan 0.000 0.586 78 R N -0.799 119.833 120.500 0.219 0.000 2.679 78 R HA 0.336 4.676 4.340 -0.000 0.000 0.269 78 R C -0.546 175.842 176.300 0.147 0.000 1.076 78 R CA -0.623 55.590 56.100 0.189 0.000 1.160 78 R CB 0.608 30.990 30.300 0.136 0.000 1.054 78 R HN 0.285 nan 8.270 nan 0.000 0.507 79 L N 3.504 124.705 121.223 -0.036 0.000 2.456 79 L HA 0.025 4.365 4.340 -0.000 0.000 0.277 79 L C 0.879 177.641 176.870 -0.179 0.000 1.124 79 L CA 0.016 54.592 54.840 -0.441 0.000 0.880 79 L CB 0.683 42.484 42.059 -0.429 0.000 1.192 79 L HN 0.857 nan 8.230 nan 0.000 0.463 80 L N 5.207 126.340 121.223 -0.148 0.000 2.093 80 L HA 0.401 4.741 4.340 -0.000 0.000 0.208 80 L C 0.882 177.713 176.870 -0.065 0.000 1.085 80 L CA 1.573 56.382 54.840 -0.053 0.000 0.755 80 L CB -0.546 41.500 42.059 -0.022 0.000 0.904 80 L HN 0.803 nan 8.230 nan 0.000 0.435 81 G N -2.574 106.188 108.800 -0.063 0.000 2.316 81 G HA2 0.406 4.366 3.960 -0.000 0.000 0.296 81 G HA3 0.406 4.366 3.960 -0.000 0.000 0.296 81 G C -2.000 172.828 174.900 -0.120 0.000 1.399 81 G CA -0.248 44.763 45.100 -0.150 0.000 0.833 81 G HN -0.052 nan 8.290 nan 0.000 0.565 82 V N 0.670 120.420 119.914 -0.274 0.000 2.357 82 V HA 0.626 4.746 4.120 -0.000 0.000 0.284 82 V C -0.750 175.162 176.094 -0.304 0.000 1.018 82 V CA -0.457 61.694 62.300 -0.248 0.000 0.841 82 V CB 0.735 32.384 31.823 -0.290 0.000 0.991 82 V HN 0.524 nan 8.190 nan 0.000 0.437 83 F N 3.178 123.011 119.950 -0.196 0.000 2.443 83 F HA 0.708 5.235 4.527 -0.000 0.000 0.335 83 F C 0.398 176.158 175.800 -0.067 0.000 1.104 83 F CA -0.256 57.705 58.000 -0.066 0.000 1.013 83 F CB 1.767 40.816 39.000 0.082 0.000 1.136 83 F HN 0.545 nan 8.300 nan 0.000 0.470 92 R N 1.911 122.496 120.500 0.142 0.000 2.502 92 R HA 0.369 4.709 4.340 -0.000 0.000 0.298 92 R C -1.633 174.626 176.300 -0.068 0.000 1.018 92 R CA -0.093 56.005 56.100 -0.002 0.000 0.899 92 R CB 1.880 32.163 30.300 -0.029 0.000 1.181 92 R HN -0.010 nan 8.270 nan 0.000 0.444 93 T N 4.471 118.961 114.554 -0.108 0.000 2.786 93 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 93 T C -1.081 173.493 174.700 -0.209 0.000 0.992 93 T CA -0.372 61.690 62.100 -0.063 0.000 0.954 93 T CB 0.505 69.409 68.868 0.061 0.000 0.934 93 T HN 0.326 nan 8.240 nan 0.000 0.440 94 Y N 1.831 122.157 120.300 0.044 0.000 2.425 94 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 94 Y C 0.270 176.123 175.900 -0.079 0.000 0.976 94 Y CA -0.983 57.114 58.100 -0.005 0.000 1.190 94 Y CB 0.456 38.964 38.460 0.080 0.000 1.136 94 Y HN 0.292 nan 8.280 nan 0.000 0.517 95 V N 5.425 125.270 119.914 -0.114 0.000 2.350 95 V HA 0.260 4.379 4.120 -0.000 0.000 0.276 95 V C -0.511 175.451 176.094 -0.221 0.000 1.028 95 V CA -1.073 61.076 62.300 -0.252 0.000 0.860 95 V CB -0.086 31.368 31.823 -0.616 0.000 0.990 95 V HN 0.591 nan 8.190 nan 0.000 0.453 96 Y N 3.188 123.461 120.300 -0.045 0.000 2.488 96 Y HA 0.665 5.215 4.550 -0.000 0.000 0.325 96 Y C 0.451 176.356 175.900 0.008 0.000 1.204 96 Y CA -0.631 57.474 58.100 0.009 0.000 1.229 96 Y CB 1.983 40.454 38.460 0.019 0.000 1.274 96 Y HN 0.540 nan 8.280 nan 0.000 0.493 97 V N 1.228 121.293 119.914 0.252 0.000 2.850 97 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 97 V C -1.242 174.989 176.094 0.228 0.000 1.064 97 V CA -0.983 61.463 62.300 0.244 0.000 0.979 97 V CB 1.796 33.870 31.823 0.419 0.000 1.039 97 V HN 0.728 nan 8.190 nan 0.000 0.452 98 L N 1.993 123.332 121.223 0.193 0.000 2.513 98 L HA 0.691 5.031 4.340 -0.000 0.000 0.261 98 L C -0.465 176.533 176.870 0.213 0.000 0.945 98 L CA -0.090 54.844 54.840 0.158 0.000 0.848 98 L CB 2.530 44.633 42.059 0.074 0.000 1.334 98 L HN 0.886 nan 8.230 nan 0.000 0.407 99 T N 3.424 118.094 114.554 0.195 0.000 2.733 99 T HA 0.367 4.716 4.350 -0.000 0.000 0.294 99 T C -0.156 174.639 174.700 0.159 0.000 0.956 99 T CA -0.289 61.934 62.100 0.204 0.000 0.987 99 T CB 1.176 70.137 68.868 0.156 0.000 0.920 99 T HN 0.329 nan 8.240 nan 0.000 0.470 100 V N 4.755 124.788 119.914 0.198 0.000 2.585 100 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 100 V C 1.692 177.867 176.094 0.134 0.000 1.035 100 V CA 0.439 62.846 62.300 0.178 0.000 1.084 100 V CB 0.776 32.781 31.823 0.303 0.000 0.953 100 V HN 1.150 nan 8.190 nan 0.000 0.483 101 T N 0.618 115.232 114.554 0.099 0.000 2.969 101 T HA 0.266 4.615 4.350 -0.000 0.000 0.250 101 T C 0.335 175.079 174.700 0.074 0.000 1.021 101 T CA 0.002 62.148 62.100 0.076 0.000 1.003 101 T CB 0.480 69.383 68.868 0.058 0.000 1.040 101 T HN 0.634 nan 8.240 nan 0.000 0.492 102 E N 0.291 120.537 120.200 0.076 0.000 2.335 102 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 102 E C -1.927 174.698 176.600 0.042 0.000 0.918 102 E CA -0.749 55.690 56.400 0.066 0.000 0.765 102 E CB 1.968 31.706 29.700 0.063 0.000 1.218 102 E HN 0.238 nan 8.360 nan 0.000 0.425 103 L N 5.326 126.566 121.223 0.029 0.000 2.298 103 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 103 L C -0.130 176.721 176.870 -0.032 0.000 1.013 103 L CA -0.777 54.031 54.840 -0.053 0.000 0.824 103 L CB 1.007 43.037 42.059 -0.048 0.000 1.221 103 L HN 0.469 nan 8.230 nan 0.000 0.418 104 L N 2.980 124.167 121.223 -0.062 0.000 2.461 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 104 L C 1.346 178.304 176.870 0.147 0.000 1.197 104 L CA -0.363 54.502 54.840 0.042 0.000 0.836 104 L CB 0.754 42.838 42.059 0.042 0.000 1.105 104 L HN 0.634 nan 8.230 nan 0.000 0.477 105 E N 0.725 121.032 120.200 0.178 0.000 2.072 105 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 105 E C -0.193 176.596 176.600 0.315 0.000 0.982 105 E CA 1.061 57.594 56.400 0.222 0.000 0.803 105 E CB 0.155 29.932 29.700 0.128 0.000 0.755 105 E HN 0.546 nan 8.360 nan 0.000 0.453 106 D N -0.503 120.040 120.400 0.238 0.000 2.498 106 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 106 D C -0.485 175.945 176.300 0.216 0.000 1.070 106 D CA -0.440 53.626 54.000 0.110 0.000 0.842 106 D CB 1.362 42.156 40.800 -0.010 0.000 1.361 106 D HN -0.019 nan 8.370 nan 0.000 0.484 107 W N 0.386 121.629 121.300 -0.095 0.000 3.032 107 W HA 0.429 5.089 4.660 -0.000 0.000 0.341 107 W C 1.087 177.532 176.519 -0.123 0.000 1.202 107 W CA -0.881 56.368 57.345 -0.159 0.000 1.132 107 W CB 0.550 29.874 29.460 -0.227 0.000 1.465 107 W HN 0.355 nan 8.180 nan 0.000 0.576 108 E N 0.388 120.603 120.200 0.025 0.000 2.048 108 E HA -0.320 4.030 4.350 -0.000 0.000 0.202 108 E C 1.194 177.720 176.600 -0.124 0.000 1.021 108 E CA 2.708 59.088 56.400 -0.034 0.000 0.825 108 E CB -0.069 29.654 29.700 0.037 0.000 0.756 108 E HN 0.571 nan 8.360 nan 0.000 0.454 109 D N -0.633 119.722 120.400 -0.075 0.000 2.224 109 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 109 D C 2.147 178.241 176.300 -0.342 0.000 0.965 109 D CA 1.174 55.110 54.000 -0.106 0.000 0.852 109 D CB -0.189 40.665 40.800 0.089 0.000 0.947 109 D HN 0.244 nan 8.370 nan 0.000 0.494 110 S N -0.298 114.863 115.700 -0.898 0.000 2.368 110 S HA -0.115 4.354 4.470 -0.000 0.000 0.224 110 S C 2.157 176.430 174.600 -0.546 0.000 1.029 110 S CA 0.850 58.453 58.200 -0.994 0.000 0.988 110 S CB -0.653 61.329 63.200 -2.031 0.000 0.838 110 S HN 0.081 nan 8.310 nan 0.000 0.462 111 V N 2.753 122.393 119.914 -0.456 0.000 2.307 111 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 111 V C 3.197 179.182 176.094 -0.182 0.000 1.045 111 V CA 1.956 64.099 62.300 -0.261 0.000 1.024 111 V CB -0.947 30.761 31.823 -0.191 0.000 0.651 111 V HN 0.822 nan 8.190 nan 0.000 0.449 112 S N 0.889 116.491 115.700 -0.164 0.000 2.377 112 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 112 S C 1.639 176.177 174.600 -0.103 0.000 1.030 112 S CA 1.455 59.591 58.200 -0.107 0.000 0.970 112 S CB -0.235 62.920 63.200 -0.076 0.000 0.830 112 S HN 0.728 nan 8.310 nan 0.000 0.473 113 I N -3.970 116.528 120.570 -0.119 0.000 4.310 113 I HA 0.592 4.762 4.170 -0.000 0.000 0.328 113 I C 0.945 176.994 176.117 -0.112 0.000 1.406 113 I CA -0.120 61.120 61.300 -0.099 0.000 1.174 113 I CB 0.223 38.178 38.000 -0.075 0.000 1.279 113 I HN 0.358 nan 8.210 nan 0.000 0.471 114 G N 2.740 111.447 108.800 -0.155 0.000 2.221 114 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 114 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 114 G C 0.296 175.123 174.900 -0.121 0.000 1.041 114 G CA 0.406 45.411 45.100 -0.158 0.000 0.807 114 G HN 0.663 nan 8.290 nan 0.000 0.502 115 R N 0.179 120.614 120.500 -0.108 0.000 2.537 115 R HA 0.349 4.689 4.340 -0.000 0.000 0.280 115 R C 0.556 176.926 176.300 0.115 0.000 1.058 115 R CA 0.225 56.330 56.100 0.009 0.000 1.057 115 R CB 0.299 30.652 30.300 0.089 0.000 0.973 115 R HN 0.353 nan 8.270 nan 0.000 0.438 116 K N 3.604 124.096 120.400 0.154 0.000 2.123 116 K HA 0.369 4.688 4.320 -0.000 0.000 0.248 116 K C -0.368 176.500 176.600 0.447 0.000 0.969 116 K CA -0.823 55.644 56.287 0.299 0.000 0.882 116 K CB 1.661 34.288 32.500 0.211 0.000 1.080 116 K HN 0.628 nan 8.250 nan 0.000 0.441 117 R N 0.566 121.324 120.500 0.430 0.000 2.795 117 R HA 0.505 4.845 4.340 -0.000 0.000 0.275 117 R C -1.315 175.040 176.300 0.091 0.000 0.981 117 R CA -0.874 55.361 56.100 0.225 0.000 0.917 117 R CB 2.128 32.355 30.300 -0.122 0.000 1.202 117 R HN 0.738 nan 8.270 nan 0.000 0.469 118 E N 2.228 122.341 120.200 -0.145 0.000 2.378 118 E HA 0.191 4.541 4.350 -0.000 0.000 0.283 118 E C -1.704 174.667 176.600 -0.382 0.000 0.979 118 E CA -0.766 55.430 56.400 -0.341 0.000 0.795 118 E CB 1.466 30.835 29.700 -0.552 0.000 1.221 118 E HN 0.572 nan 8.360 nan 0.000 0.428 119 W N 3.841 124.995 121.300 -0.243 0.000 2.266 119 W HA 0.402 5.062 4.660 -0.000 0.000 0.317 119 W C -0.412 175.895 176.519 -0.354 0.000 1.310 119 W CA -0.332 56.914 57.345 -0.165 0.000 1.207 119 W CB 0.558 29.948 29.460 -0.116 0.000 1.199 119 W HN 0.304 nan 8.180 nan 0.000 0.544 120 F N 2.376 122.406 119.950 0.134 0.000 2.540 120 F HA 0.343 4.870 4.527 -0.000 0.000 0.317 120 F C 0.402 176.261 175.800 0.099 0.000 1.104 120 F CA -1.461 56.557 58.000 0.030 0.000 0.913 120 F CB 1.411 40.364 39.000 -0.079 0.000 1.170 120 F HN 0.071 nan 8.300 nan 0.000 0.450 121 K N 1.469 122.003 120.400 0.223 0.000 2.485 121 K HA 0.070 4.390 4.320 -0.000 0.000 0.277 121 K C 0.897 177.619 176.600 0.203 0.000 0.990 121 K CA -0.181 56.212 56.287 0.176 0.000 0.994 121 K CB 0.814 33.380 32.500 0.110 0.000 0.906 121 K HN 0.488 nan 8.250 nan 0.000 0.488 122 V N 2.568 122.596 119.914 0.191 0.000 2.278 122 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 122 V C 2.135 178.295 176.094 0.109 0.000 1.062 122 V CA 1.820 64.224 62.300 0.173 0.000 1.038 122 V CB -0.381 31.555 31.823 0.188 0.000 0.646 122 V HN 0.735 nan 8.190 nan 0.000 0.447 123 E N -0.323 119.933 120.200 0.095 0.000 2.106 123 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 123 E C 2.010 178.648 176.600 0.062 0.000 0.984 123 E CA 1.186 57.624 56.400 0.063 0.000 0.806 123 E CB -0.369 29.364 29.700 0.054 0.000 0.750 123 E HN 0.633 nan 8.360 nan 0.000 0.458 124 D N 0.606 121.068 120.400 0.103 0.000 2.117 124 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 124 D C 1.848 178.187 176.300 0.066 0.000 0.987 124 D CA 1.378 55.460 54.000 0.138 0.000 0.829 124 D CB -0.283 40.663 40.800 0.243 0.000 0.961 124 D HN 0.132 nan 8.370 nan 0.000 0.460 125 A N 1.005 123.839 122.820 0.025 0.000 1.883 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 125 A C 2.400 179.890 177.584 -0.156 0.000 1.186 125 A CA 1.105 53.008 52.037 -0.223 0.000 0.624 125 A CB -0.848 18.090 19.000 -0.103 0.000 0.822 125 A HN 0.210 nan 8.150 nan 0.000 0.444 126 I N -0.570 119.968 120.570 -0.054 0.000 2.208 126 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 126 I C 2.527 178.613 176.117 -0.051 0.000 1.097 126 I CA 1.737 63.009 61.300 -0.046 0.000 1.363 126 I CB -0.324 37.667 38.000 -0.015 0.000 1.051 126 I HN 0.342 nan 8.210 nan 0.000 0.413 127 K N 0.375 120.757 120.400 -0.031 0.000 2.032 127 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 127 K C 2.015 178.599 176.600 -0.026 0.000 1.048 127 K CA 1.960 58.236 56.287 -0.017 0.000 0.927 127 K CB -0.343 32.167 32.500 0.017 0.000 0.712 127 K HN 0.377 nan 8.250 nan 0.000 0.441 128 V N -0.941 118.943 119.914 -0.051 0.000 2.970 128 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 128 V C 1.709 177.792 176.094 -0.019 0.000 1.100 128 V CA 1.233 63.523 62.300 -0.016 0.000 1.122 128 V CB -0.522 31.273 31.823 -0.045 0.000 0.721 128 V HN 0.159 nan 8.190 nan 0.000 0.483 129 L N -0.697 120.482 121.223 -0.073 0.000 2.307 129 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 129 L C 2.820 179.640 176.870 -0.084 0.000 1.099 129 L CA 0.967 55.769 54.840 -0.064 0.000 0.816 129 L CB -0.512 41.503 42.059 -0.074 0.000 0.952 129 L HN 0.273 nan 8.230 nan 0.000 0.455 130 Q N -0.699 119.049 119.800 -0.086 0.000 2.077 130 Q HA -0.315 4.025 4.340 -0.000 0.000 0.206 130 Q C 2.516 178.426 176.000 -0.149 0.000 0.989 130 Q CA 2.283 58.026 55.803 -0.101 0.000 0.853 130 Q CB -0.417 28.272 28.738 -0.080 0.000 0.907 130 Q HN 0.596 nan 8.270 nan 0.000 0.418 131 C N -0.078 119.102 119.300 -0.199 0.000 2.413 131 C HA -0.169 4.291 4.460 -0.000 0.000 0.278 131 C C 2.266 176.946 174.990 -0.516 0.000 1.224 131 C CA 0.977 59.755 59.018 -0.401 0.000 1.732 131 C CB -0.736 26.677 27.740 -0.545 0.000 2.050 131 C HN 0.558 nan 8.230 nan 0.000 0.463 132 H N -1.864 117.129 119.070 -0.128 0.000 2.885 132 H HA 0.215 4.771 4.556 -0.000 0.000 0.260 132 H C 0.480 175.693 175.328 -0.192 0.000 0.985 132 H CA 0.332 56.274 56.048 -0.178 0.000 1.210 132 H CB 0.205 29.820 29.762 -0.244 0.000 1.466 132 H HN 0.328 nan 8.280 nan 0.000 0.493 133 K N 1.739 122.078 120.400 -0.101 0.000 3.163 133 K HA 0.198 4.518 4.320 -0.000 0.000 0.186 133 K C -2.032 174.454 176.600 -0.190 0.000 1.111 133 K CA -1.671 54.491 56.287 -0.209 0.000 0.918 133 K CB 1.338 33.652 32.500 -0.311 0.000 1.059 133 K HN 0.157 nan 8.250 nan 0.000 0.558 134 P HA -0.142 nan 4.420 nan 0.000 0.218 134 P C 1.414 178.619 177.300 -0.158 0.000 1.148 134 P CA 0.828 63.849 63.100 -0.132 0.000 0.822 134 P CB 0.375 32.013 31.700 -0.103 0.000 0.784 135 V N 0.113 119.917 119.914 -0.184 0.000 2.427 135 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 135 V C 2.592 178.335 176.094 -0.586 0.000 1.051 135 V CA 1.735 63.886 62.300 -0.249 0.000 1.048 135 V CB -1.562 30.172 31.823 -0.148 0.000 0.666 135 V HN 0.257 nan 8.190 nan 0.000 0.456 136 H N -0.156 118.489 119.070 -0.708 0.000 2.389 136 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 136 H C 2.368 177.353 175.328 -0.572 0.000 1.081 136 H CA 1.039 56.547 56.048 -0.899 0.000 1.345 136 H CB 0.046 29.566 29.762 -0.404 0.000 1.393 136 H HN 0.479 nan 8.280 nan 0.000 0.520 137 A N 1.195 123.890 122.820 -0.208 0.000 1.940 137 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 137 A C 2.176 179.687 177.584 -0.123 0.000 1.176 137 A CA 1.759 53.717 52.037 -0.133 0.000 0.631 137 A CB -0.455 18.486 19.000 -0.098 0.000 0.814 137 A HN 0.517 nan 8.150 nan 0.000 0.446 138 E N -1.275 118.821 120.200 -0.174 0.000 2.153 138 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 138 E C 1.648 178.262 176.600 0.023 0.000 0.988 138 E CA 1.377 57.743 56.400 -0.056 0.000 0.811 138 E CB -0.225 29.461 29.700 -0.023 0.000 0.746 138 E HN 0.717 nan 8.360 nan 0.000 0.466 139 Y N 0.411 120.561 120.300 -0.250 0.000 2.181 139 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 139 Y C 2.200 178.024 175.900 -0.126 0.000 1.146 139 Y CA 0.797 58.678 58.100 -0.364 0.000 1.164 139 Y CB -0.736 37.433 38.460 -0.486 0.000 0.982 139 Y HN 0.105 nan 8.280 nan 0.000 0.515 140 L N -0.535 120.724 121.223 0.060 0.000 2.179 140 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 140 L C 2.334 179.220 176.870 0.026 0.000 1.096 140 L CA 0.803 55.670 54.840 0.045 0.000 0.779 140 L CB -0.346 41.734 42.059 0.035 0.000 0.922 140 L HN 0.108 nan 8.230 nan 0.000 0.443 141 E N 0.475 120.694 120.200 0.030 0.000 2.077 141 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 141 E C 2.041 178.672 176.600 0.051 0.000 0.989 141 E CA 1.125 57.546 56.400 0.034 0.000 0.800 141 E CB -0.081 29.642 29.700 0.038 0.000 0.746 141 E HN 0.383 nan 8.360 nan 0.000 0.452 142 K N 0.625 121.078 120.400 0.087 0.000 2.097 142 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 142 K C 2.311 178.867 176.600 -0.073 0.000 1.050 142 K CA 0.517 56.837 56.287 0.054 0.000 0.938 142 K CB -0.127 32.453 32.500 0.134 0.000 0.718 142 K HN -0.004 nan 8.250 nan 0.000 0.442 143 L N 1.792 122.970 121.223 -0.075 0.000 2.042 143 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 143 L C 1.961 178.659 176.870 -0.286 0.000 1.076 143 L CA 1.860 56.588 54.840 -0.187 0.000 0.749 143 L CB -0.214 41.769 42.059 -0.128 0.000 0.893 143 L HN 0.046 nan 8.230 nan 0.000 0.432 144 K N -0.748 119.567 120.400 -0.142 0.000 2.057 144 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 144 K C 2.108 178.730 176.600 0.038 0.000 1.049 144 K CA 1.267 57.518 56.287 -0.060 0.000 0.931 144 K CB -0.373 32.125 32.500 -0.003 0.000 0.714 144 K HN 0.506 nan 8.250 nan 0.000 0.440 145 A N 0.921 123.789 122.820 0.080 0.000 1.902 145 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 145 A C 1.782 179.529 177.584 0.273 0.000 1.181 145 A CA 1.368 53.495 52.037 0.150 0.000 0.623 145 A CB -0.771 18.357 19.000 0.212 0.000 0.818 145 A HN 0.362 nan 8.150 nan 0.000 0.443 146 H N -1.954 117.200 119.070 0.140 0.000 2.389 146 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 146 H C 2.019 177.465 175.328 0.197 0.000 1.081 146 H CA 1.320 57.533 56.048 0.274 0.000 1.345 146 H CB -0.140 29.785 29.762 0.271 0.000 1.393 146 H HN 0.733 nan 8.280 nan 0.000 0.520 147 H N -0.786 118.375 119.070 0.152 0.000 2.319 147 H HA -0.189 4.366 4.556 -0.000 0.000 0.299 147 H C 2.401 177.608 175.328 -0.201 0.000 1.092 147 H CA 1.064 57.108 56.048 -0.007 0.000 1.302 147 H CB 0.052 29.811 29.762 -0.005 0.000 1.373 147 H HN 0.358 nan 8.280 nan 0.000 0.497 148 H N 0.127 119.098 119.070 -0.164 0.000 2.426 148 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 148 H C 1.086 176.014 175.328 -0.667 0.000 1.107 148 H CA 1.706 57.501 56.048 -0.421 0.000 1.298 148 H CB -0.031 29.467 29.762 -0.439 0.000 1.377 148 H HN 0.483 nan 8.280 nan 0.000 0.519 149 H N -0.663 118.174 119.070 -0.389 0.000 2.505 149 H HA 0.129 4.685 4.556 -0.000 0.000 0.289 149 H C -0.204 174.790 175.328 -0.557 0.000 1.052 149 H CA 0.302 56.013 56.048 -0.561 0.000 1.156 149 H CB 0.113 29.493 29.762 -0.636 0.000 1.507 149 H HN 0.411 nan 8.280 nan 0.000 0.548 150 H N 0.375 119.352 119.070 -0.156 0.000 2.770 150 H HA -0.209 4.347 4.556 -0.000 0.000 0.309 150 H C -0.075 175.265 175.328 0.019 0.000 1.206 150 H CA 1.384 57.391 56.048 -0.068 0.000 1.147 150 H CB -2.385 27.329 29.762 -0.079 0.000 1.422 150 H HN 0.822 nan 8.280 nan 0.000 0.420 151 H N 0.000 119.173 119.070 0.172 0.000 2.539 151 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 151 H CA 0.000 56.134 56.048 0.144 0.000 1.023 151 H CB 0.000 29.803 29.762 0.069 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496