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 2zzu_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.048 19.000 0.081 0.000 0.831 2 N N 0.092 118.826 118.700 0.057 0.000 2.314 2 N HA 0.725 5.464 4.740 -0.002 0.000 0.294 2 N C -0.351 175.193 175.510 0.057 0.000 1.029 2 N CA 0.221 53.298 53.050 0.046 0.000 0.845 2 N CB 2.152 40.664 38.487 0.042 0.000 1.321 2 N HN 1.106 nan 8.380 nan 0.000 0.481 3 A N 1.064 123.917 122.820 0.056 0.000 2.387 3 A HA 0.569 4.888 4.320 -0.002 0.000 0.298 3 A C -0.809 176.846 177.584 0.118 0.000 1.165 3 A CA -0.679 51.412 52.037 0.090 0.000 0.814 3 A CB 0.753 19.800 19.000 0.078 0.000 1.357 3 A HN 0.545 nan 8.150 nan 0.000 0.443 4 F N 1.850 121.804 119.950 0.007 0.000 2.590 4 F HA 0.401 4.927 4.527 -0.002 0.000 0.389 4 F C 0.477 176.278 175.800 0.001 0.000 1.049 4 F CA 0.688 58.690 58.000 0.004 0.000 1.199 4 F CB -0.970 38.032 39.000 0.004 0.000 1.058 4 F HN 0.614 nan 8.300 nan 0.000 0.556 9 R N 1.347 121.803 120.500 -0.075 0.000 2.539 9 R HA 0.503 4.841 4.340 -0.002 0.000 0.275 9 R C -1.968 174.291 176.300 -0.068 0.000 1.077 9 R CA -1.448 54.612 56.100 -0.065 0.000 1.097 9 R CB -0.297 29.968 30.300 -0.060 0.000 1.018 9 R HN -0.087 nan 8.270 nan 0.000 0.483 10 P HA 0.030 nan 4.420 nan 0.000 0.271 10 P C -0.078 177.166 177.300 -0.093 0.000 1.233 10 P CA -0.204 62.850 63.100 -0.077 0.000 0.789 10 P CB 0.411 32.068 31.700 -0.072 0.000 0.951 11 G N 0.158 108.890 108.800 -0.114 0.000 2.554 11 G HA2 0.391 4.350 3.960 -0.002 0.000 0.238 11 G HA3 0.391 4.350 3.960 -0.002 0.000 0.238 11 G C -0.558 174.248 174.900 -0.157 0.000 1.259 11 G CA -0.023 44.989 45.100 -0.146 0.000 0.843 11 G HN 0.482 nan 8.290 nan 0.000 0.582 12 S N 0.864 116.463 115.700 -0.169 0.000 2.689 12 S HA 0.351 4.820 4.470 -0.002 0.000 0.274 12 S C -0.338 174.151 174.600 -0.185 0.000 1.176 12 S CA -0.791 57.312 58.200 -0.161 0.000 1.014 12 S CB 0.813 63.951 63.200 -0.102 0.000 1.071 12 S HN 0.846 nan 8.310 nan 0.000 0.478 22 c N 0.131 119.006 118.600 0.459 0.000 2.435 22 c HA 0.926 5.495 4.570 -0.002 0.000 0.333 22 c C 1.016 175.422 174.090 0.527 0.000 1.202 22 c CA -0.450 56.094 56.329 0.359 0.000 1.830 22 c CB 1.056 43.695 42.510 0.215 0.000 2.326 22 c HN 0.893 nan 8.230 nan 0.000 0.507 23 S N 2.520 118.428 115.700 0.347 0.000 2.655 23 S HA 0.550 5.019 4.470 -0.002 0.000 0.265 23 S C -0.192 174.474 174.600 0.110 0.000 1.240 23 S CA -0.328 58.074 58.200 0.336 0.000 0.986 23 S CB 0.348 63.656 63.200 0.180 0.000 0.985 23 S HN 1.019 nan 8.310 nan 0.000 0.562 31 F N 2.003 121.817 119.950 -0.226 0.000 2.473 31 F HA 0.208 4.734 4.527 -0.002 0.000 0.294 31 F C 1.706 177.431 175.800 -0.126 0.000 1.103 31 F CA 0.955 58.848 58.000 -0.179 0.000 1.442 31 F CB -0.095 38.788 39.000 -0.195 0.000 1.097 31 F HN -0.086 nan 8.300 nan 0.000 0.547 32 K N -0.661 119.747 120.400 0.014 0.000 10.392 32 K HA -0.356 3.962 4.320 -0.002 0.000 0.519 32 K C 0.431 177.039 176.600 0.014 0.000 0.376 32 K CA 1.999 58.281 56.287 -0.009 0.000 1.951 32 K CB -1.690 30.801 32.500 -0.015 0.000 0.744 32 K HN 0.338 nan 8.250 nan 0.000 1.160 33 D N 0.959 121.382 120.400 0.039 0.000 2.449 33 D HA 0.331 4.970 4.640 -0.002 0.000 0.236 33 D C 0.181 176.501 176.300 0.034 0.000 1.149 33 D CA 0.761 54.781 54.000 0.034 0.000 0.878 33 D CB 0.818 41.640 40.800 0.037 0.000 1.198 33 D HN 0.426 nan 8.370 nan 0.000 0.446 37 T N 1.961 116.441 114.554 -0.123 0.000 2.708 37 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 37 T C 1.530 176.309 174.700 0.131 0.000 1.037 37 T CA 1.450 63.497 62.100 -0.089 0.000 1.146 37 T CB -0.047 68.752 68.868 -0.114 0.000 0.865 37 T HN 0.167 nan 8.240 nan 0.000 0.435 38 K N 0.504 121.019 120.400 0.192 0.000 2.057 38 K HA 0.027 4.346 4.320 -0.002 0.000 0.206 38 K C 2.176 178.901 176.600 0.208 0.000 1.050 38 K CA 0.764 57.229 56.287 0.297 0.000 0.935 38 K CB -0.361 32.269 32.500 0.216 0.000 0.715 38 K HN 0.116 nan 8.250 nan 0.000 0.439 39 L N 0.686 121.963 121.223 0.089 0.000 2.131 39 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 39 L C 1.881 178.774 176.870 0.038 0.000 1.092 39 L CA 1.536 56.401 54.840 0.041 0.000 0.759 39 L CB -0.432 41.624 42.059 -0.005 0.000 0.903 39 L HN 0.123 nan 8.230 nan 0.000 0.435 40 F N -1.728 118.137 119.950 -0.142 0.000 2.219 40 F HA -0.130 4.396 4.527 -0.002 0.000 0.294 40 F C 2.197 178.061 175.800 0.106 0.000 1.086 40 F CA 1.253 59.167 58.000 -0.143 0.000 1.330 40 F CB -0.603 38.072 39.000 -0.542 0.000 1.047 40 F HN 0.207 nan 8.300 nan 0.000 0.495 41 W N 2.923 124.239 121.300 0.027 0.000 2.402 41 W HA -0.158 4.501 4.660 -0.002 0.000 0.286 41 W C 2.174 178.709 176.519 0.026 0.000 1.221 41 W CA 2.145 59.543 57.345 0.088 0.000 1.257 41 W CB -0.223 29.474 29.460 0.395 0.000 1.120 41 W HN 0.263 nan 8.180 nan 0.000 0.551 42 I N -1.015 119.595 120.570 0.066 0.000 2.163 42 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 42 I C 2.176 178.193 176.117 -0.166 0.000 1.085 42 I CA 1.993 63.275 61.300 -0.030 0.000 1.347 42 I CB -1.206 36.804 38.000 0.017 0.000 1.044 42 I HN -0.280 nan 8.210 nan 0.000 0.408 43 S N 0.114 115.699 115.700 -0.191 0.000 2.362 43 S HA -0.117 4.352 4.470 -0.002 0.000 0.221 43 S C 1.944 176.359 174.600 -0.308 0.000 1.032 43 S CA 0.990 59.065 58.200 -0.209 0.000 0.973 43 S CB -0.657 62.449 63.200 -0.157 0.000 0.849 43 S HN 0.585 nan 8.310 nan 0.000 0.465 44 Y N 3.129 123.056 120.300 -0.622 0.000 2.114 44 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 44 Y C 2.502 178.019 175.900 -0.638 0.000 1.165 44 Y CA 1.698 59.384 58.100 -0.690 0.000 1.148 44 Y CB -0.413 37.397 38.460 -1.083 0.000 0.972 44 Y HN 0.360 nan 8.280 nan 0.000 0.504 45 S N -1.750 113.448 115.700 -0.836 0.000 2.575 45 S HA 0.006 4.475 4.470 -0.002 0.000 0.215 45 S C 1.405 175.738 174.600 -0.447 0.000 0.966 45 S CA 0.496 58.202 58.200 -0.824 0.000 0.911 45 S CB -0.213 62.227 63.200 -1.267 0.000 0.780 45 S HN 0.524 nan 8.310 nan 0.000 0.514 46 D N 2.078 122.268 120.400 -0.349 0.000 2.178 46 D HA 0.178 4.817 4.640 -0.002 0.000 0.201 46 D C 0.976 177.177 176.300 -0.165 0.000 0.980 46 D CA 1.431 55.309 54.000 -0.204 0.000 0.842 46 D CB -0.399 40.308 40.800 -0.155 0.000 0.948 46 D HN 0.708 nan 8.370 nan 0.000 0.472 47 G N 0.744 109.422 108.800 -0.204 0.000 2.981 47 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 47 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 47 G C -0.629 174.208 174.900 -0.104 0.000 1.068 47 G CA -0.208 44.799 45.100 -0.155 0.000 0.806 47 G HN 0.340 nan 8.290 nan 0.000 0.568 48 D N 1.918 122.260 120.400 -0.096 0.000 2.342 48 D HA 0.376 5.015 4.640 -0.002 0.000 0.260 48 D C 1.611 177.885 176.300 -0.044 0.000 1.278 48 D CA -0.206 53.757 54.000 -0.063 0.000 0.910 48 D CB 0.840 41.600 40.800 -0.066 0.000 1.079 48 D HN 0.378 nan 8.370 nan 0.000 0.496 49 Q N 2.116 121.913 119.800 -0.006 0.000 2.500 49 Q HA 0.018 4.357 4.340 -0.002 0.000 0.213 49 Q C 1.347 177.305 176.000 -0.069 0.000 0.974 49 Q CA 0.469 56.283 55.803 0.018 0.000 0.918 49 Q CB -0.122 28.707 28.738 0.152 0.000 0.980 49 Q HN 0.563 nan 8.270 nan 0.000 0.505 50 c N -0.552 118.004 118.600 -0.074 0.000 2.626 50 c HA 0.284 4.853 4.570 -0.002 0.000 0.266 50 c C 2.264 176.275 174.090 -0.132 0.000 1.317 50 c CA 0.053 56.298 56.329 -0.140 0.000 1.716 50 c CB -1.216 41.252 42.510 -0.070 0.000 1.819 50 c HN 0.587 nan 8.230 nan 0.000 0.578 51 A N 1.257 124.015 122.820 -0.104 0.000 1.933 51 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 51 A C 2.188 179.714 177.584 -0.097 0.000 1.175 51 A CA 2.206 54.191 52.037 -0.087 0.000 0.628 51 A CB -0.567 18.391 19.000 -0.069 0.000 0.814 51 A HN 0.590 nan 8.150 nan 0.000 0.444 52 S N -0.102 115.526 115.700 -0.121 0.000 2.474 52 S HA 0.058 4.527 4.470 -0.002 0.000 0.235 52 S C 0.733 175.254 174.600 -0.133 0.000 0.997 52 S CA 0.713 58.843 58.200 -0.117 0.000 0.949 52 S CB -0.346 62.779 63.200 -0.125 0.000 0.766 52 S HN 0.736 nan 8.310 nan 0.000 0.517 53 S N 1.532 117.134 115.700 -0.163 0.000 3.791 53 S HA -0.065 4.403 4.470 -0.002 0.000 0.393 53 S C -1.080 173.415 174.600 -0.175 0.000 0.936 53 S CA 0.605 58.714 58.200 -0.150 0.000 1.234 53 S CB -1.270 61.870 63.200 -0.100 0.000 0.891 53 S HN 0.572 nan 8.310 nan 0.000 0.519 54 P HA 0.029 nan 4.420 nan 0.000 0.219 54 P C 0.233 177.446 177.300 -0.146 0.000 1.150 54 P CA 0.533 63.472 63.100 -0.269 0.000 0.814 54 P CB -0.256 31.080 31.700 -0.608 0.000 0.787 55 c N 2.437 120.958 118.600 -0.132 0.000 2.619 55 c HA 0.222 4.791 4.570 -0.002 0.000 0.389 55 c C 0.982 175.019 174.090 -0.089 0.000 1.314 55 c CA -0.459 55.836 56.329 -0.055 0.000 1.678 55 c CB -1.748 40.756 42.510 -0.010 0.000 2.398 55 c HN 0.331 nan 8.230 nan 0.000 0.582 56 Q N 1.847 121.581 119.800 -0.111 0.000 2.249 56 Q HA 0.259 4.598 4.340 -0.002 0.000 0.226 56 Q C 0.379 176.192 176.000 -0.312 0.000 0.983 56 Q CA -0.530 55.170 55.803 -0.171 0.000 0.930 56 Q CB 0.422 29.071 28.738 -0.148 0.000 1.193 56 Q HN 0.705 nan 8.270 nan 0.000 0.508 57 N N 0.087 118.559 118.700 -0.380 0.000 2.725 57 N HA -0.203 4.536 4.740 -0.002 0.000 0.251 57 N C 0.062 175.319 175.510 -0.422 0.000 1.031 57 N CA 1.081 53.766 53.050 -0.610 0.000 0.720 57 N CB -1.366 36.160 38.487 -1.602 0.000 0.930 57 N HN 1.048 nan 8.380 nan 0.000 0.543 58 G N -1.647 107.029 108.800 -0.206 0.000 2.221 58 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.265 58 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.265 58 G C 0.599 175.459 174.900 -0.066 0.000 1.041 58 G CA 0.625 45.663 45.100 -0.102 0.000 0.807 58 G HN 0.866 nan 8.290 nan 0.000 0.502 59 G N -1.009 107.744 108.800 -0.078 0.000 2.502 59 G HA2 0.659 4.618 3.960 -0.002 0.000 0.305 59 G HA3 0.659 4.618 3.960 -0.002 0.000 0.305 59 G C -0.072 174.841 174.900 0.022 0.000 1.190 59 G CA 0.288 45.386 45.100 -0.004 0.000 0.933 59 G HN 0.776 nan 8.290 nan 0.000 0.503 60 S N -1.284 114.469 115.700 0.087 0.000 2.454 60 S HA 0.393 4.862 4.470 -0.002 0.000 0.306 60 S C -0.520 174.165 174.600 0.140 0.000 1.100 60 S CA -0.490 57.745 58.200 0.059 0.000 1.087 60 S CB 1.401 64.592 63.200 -0.016 0.000 1.019 60 S HN 0.740 nan 8.310 nan 0.000 0.480 61 c N 4.252 122.895 118.600 0.072 0.000 2.350 61 c HA 0.650 5.219 4.570 -0.002 0.000 0.348 61 c C -0.348 173.808 174.090 0.110 0.000 1.260 61 c CA -0.541 55.855 56.329 0.111 0.000 1.966 61 c CB 0.002 42.510 42.510 -0.003 0.000 2.380 61 c HN 0.708 nan 8.230 nan 0.000 0.535 62 K N 4.215 124.740 120.400 0.208 0.000 2.450 62 K HA 0.295 4.614 4.320 -0.002 0.000 0.257 62 K C -0.834 175.860 176.600 0.157 0.000 0.953 62 K CA -0.165 56.218 56.287 0.161 0.000 0.844 62 K CB 1.286 33.951 32.500 0.275 0.000 1.103 62 K HN 0.950 nan 8.250 nan 0.000 0.429 63 D N 2.433 122.886 120.400 0.090 0.000 2.414 63 D HA 0.100 4.739 4.640 -0.002 0.000 0.242 63 D C -0.457 175.881 176.300 0.063 0.000 1.129 63 D CA 0.555 54.601 54.000 0.077 0.000 0.885 63 D CB 0.785 41.600 40.800 0.025 0.000 1.198 63 D HN 0.244 nan 8.370 nan 0.000 0.437 64 Q N 1.695 121.529 119.800 0.057 0.000 2.615 64 Q HA 0.331 4.670 4.340 -0.002 0.000 0.298 64 Q C -0.643 175.361 176.000 0.005 0.000 1.023 64 Q CA -0.942 54.876 55.803 0.026 0.000 0.768 64 Q CB 0.945 29.696 28.738 0.021 0.000 1.500 64 Q HN 0.478 nan 8.270 nan 0.000 0.441 65 L N 2.875 124.091 121.223 -0.011 0.000 2.565 65 L HA -0.006 4.333 4.340 -0.002 0.000 0.275 65 L C 0.264 177.123 176.870 -0.018 0.000 1.137 65 L CA 0.431 55.257 54.840 -0.023 0.000 0.915 65 L CB -0.131 41.913 42.059 -0.025 0.000 1.232 65 L HN 0.547 nan 8.230 nan 0.000 0.473 66 Q N 1.349 121.140 119.800 -0.015 0.000 2.468 66 Q HA -0.199 4.140 4.340 -0.002 0.000 0.289 66 Q C -0.140 175.862 176.000 0.004 0.000 1.299 66 Q CA 1.067 56.867 55.803 -0.005 0.000 0.838 66 Q CB -1.470 27.260 28.738 -0.013 0.000 1.195 66 Q HN 0.965 nan 8.270 nan 0.000 0.456 67 S N -2.104 113.613 115.700 0.029 0.000 2.655 67 S HA 0.753 5.222 4.470 -0.002 0.000 0.263 67 S C -1.148 173.513 174.600 0.101 0.000 1.091 67 S CA -0.555 57.649 58.200 0.006 0.000 0.865 67 S CB 1.529 64.674 63.200 -0.092 0.000 1.146 67 S HN 0.605 nan 8.310 nan 0.000 0.482 68 Y N -1.190 119.107 120.300 -0.006 0.000 2.705 68 Y HA 0.898 5.447 4.550 -0.002 0.000 0.332 68 Y C -1.618 174.289 175.900 0.012 0.000 1.221 68 Y CA -1.598 56.507 58.100 0.009 0.000 1.059 68 Y CB 0.869 39.334 38.460 0.008 0.000 1.298 68 Y HN 0.824 nan 8.280 nan 0.000 0.459 69 I N 1.724 122.427 120.570 0.221 0.000 2.569 69 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 69 I C -1.251 175.015 176.117 0.248 0.000 1.088 69 I CA -0.716 60.644 61.300 0.100 0.000 1.047 69 I CB 2.031 40.055 38.000 0.040 0.000 1.237 69 I HN 0.713 nan 8.210 nan 0.000 0.421 70 c N 5.576 124.266 118.600 0.150 0.000 2.319 70 c HA 0.529 5.098 4.570 -0.002 0.000 0.335 70 c C -0.283 173.841 174.090 0.056 0.000 1.274 70 c CA -0.398 56.043 56.329 0.186 0.000 1.806 70 c CB 0.081 42.684 42.510 0.156 0.000 2.329 70 c HN 0.400 nan 8.230 nan 0.000 0.524 71 F N 2.281 122.254 119.950 0.037 0.000 2.388 71 F HA 0.403 4.929 4.527 -0.002 0.000 0.358 71 F C 0.733 176.549 175.800 0.026 0.000 1.122 71 F CA -0.397 57.620 58.000 0.028 0.000 1.056 71 F CB 0.508 39.520 39.000 0.022 0.000 1.155 71 F HN 0.558 nan 8.300 nan 0.000 0.461 72 c N 3.461 122.149 118.600 0.147 0.000 2.347 72 c HA 0.568 5.137 4.570 -0.002 0.000 0.366 72 c C 0.632 174.816 174.090 0.157 0.000 1.241 72 c CA -1.165 55.242 56.329 0.130 0.000 2.360 72 c CB 0.840 43.426 42.510 0.127 0.000 2.290 72 c HN 0.620 nan 8.230 nan 0.000 0.587 73 L N 1.537 122.884 121.223 0.205 0.000 2.439 73 L HA 0.224 4.563 4.340 -0.002 0.000 0.261 73 L C -1.268 175.707 176.870 0.175 0.000 1.153 73 L CA -1.135 53.832 54.840 0.211 0.000 0.808 73 L CB 0.437 42.677 42.059 0.302 0.000 1.126 73 L HN 0.450 nan 8.230 nan 0.000 0.460 74 P HA -0.250 nan 4.420 nan 0.000 0.217 74 P C 0.764 178.034 177.300 -0.051 0.000 1.158 74 P CA 1.619 64.733 63.100 0.024 0.000 0.887 74 P CB 0.175 31.881 31.700 0.011 0.000 0.792 75 A N -3.028 119.698 122.820 -0.157 0.000 2.276 75 A HA 0.176 4.495 4.320 -0.002 0.000 0.212 75 A C 0.177 177.293 177.584 -0.780 0.000 1.230 75 A CA 0.410 52.180 52.037 -0.445 0.000 0.844 75 A CB -1.013 17.645 19.000 -0.570 0.000 0.860 75 A HN 0.065 nan 8.150 nan 0.000 0.486 76 F N -0.963 118.955 119.950 -0.052 0.000 2.620 76 F HA 0.593 5.119 4.527 -0.002 0.000 0.320 76 F C 0.196 175.968 175.800 -0.047 0.000 1.069 76 F CA -0.806 57.146 58.000 -0.080 0.000 0.953 76 F CB 1.661 40.591 39.000 -0.118 0.000 1.322 76 F HN 0.373 nan 8.300 nan 0.000 0.479 77 E N -0.191 120.113 120.200 0.174 0.000 2.442 77 E HA 0.699 5.048 4.350 -0.002 0.000 0.278 77 E C -0.874 175.769 176.600 0.071 0.000 1.082 77 E CA -1.313 55.137 56.400 0.083 0.000 0.861 77 E CB 1.961 31.685 29.700 0.040 0.000 1.462 77 E HN 1.163 nan 8.360 nan 0.000 0.458 78 G N 0.266 109.088 108.800 0.036 0.000 2.617 78 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.686 78 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.686 78 G C 0.134 175.045 174.900 0.019 0.000 1.214 78 G CA -0.054 45.064 45.100 0.030 0.000 0.796 78 G HN 0.723 nan 8.290 nan 0.000 0.654 79 R N 0.360 120.867 120.500 0.012 0.000 2.133 79 R HA -0.154 4.185 4.340 -0.002 0.000 0.247 79 R C 1.448 177.792 176.300 0.073 0.000 1.151 79 R CA 2.346 58.450 56.100 0.008 0.000 0.971 79 R CB -0.227 30.071 30.300 -0.004 0.000 0.866 79 R HN 0.608 nan 8.270 nan 0.000 0.447 80 N N -1.476 117.271 118.700 0.078 0.000 2.291 80 N HA 0.160 4.898 4.740 -0.002 0.000 0.244 80 N C -0.728 174.794 175.510 0.019 0.000 1.216 80 N CA 0.051 53.155 53.050 0.089 0.000 0.879 80 N CB 0.941 39.477 38.487 0.082 0.000 1.167 80 N HN 0.160 nan 8.380 nan 0.000 0.515 81 c N 1.963 120.575 118.600 0.019 0.000 4.331 81 c HA -0.127 4.442 4.570 -0.002 0.000 0.293 81 c C 2.076 176.131 174.090 -0.058 0.000 1.436 81 c CA 0.931 57.254 56.329 -0.009 0.000 1.993 81 c CB -2.023 40.445 42.510 -0.071 0.000 1.266 81 c HN 0.640 nan 8.230 nan 0.000 0.795 82 E N 0.007 120.210 120.200 0.004 0.000 2.435 82 E HA -0.042 4.307 4.350 -0.002 0.000 0.195 82 E C 0.296 176.970 176.600 0.124 0.000 1.029 82 E CA 0.752 57.170 56.400 0.029 0.000 0.865 82 E CB -0.150 29.578 29.700 0.047 0.000 0.833 82 E HN 0.677 nan 8.360 nan 0.000 0.510 83 T N 2.529 117.166 114.554 0.139 0.000 2.749 83 T HA 0.158 4.507 4.350 -0.002 0.000 0.295 83 T C -0.381 174.459 174.700 0.234 0.000 0.936 83 T CA -0.344 61.864 62.100 0.181 0.000 1.060 83 T CB 0.521 69.456 68.868 0.111 0.000 0.904 83 T HN 0.145 nan 8.240 nan 0.000 0.500 84 H N 3.570 122.752 119.070 0.187 0.000 2.846 84 H HA 0.148 4.703 4.556 -0.002 0.000 0.278 84 H C 1.020 176.318 175.328 -0.050 0.000 1.117 84 H CA -0.208 55.888 56.048 0.079 0.000 1.406 84 H CB 1.008 30.834 29.762 0.106 0.000 1.445 84 H HN 0.638 nan 8.280 nan 0.000 0.469 85 K N 1.587 121.930 120.400 -0.095 0.000 2.442 85 K HA -0.089 4.230 4.320 -0.002 0.000 0.198 85 K C 0.394 176.965 176.600 -0.048 0.000 1.044 85 K CA 0.757 57.001 56.287 -0.072 0.000 0.948 85 K CB 0.374 32.799 32.500 -0.125 0.000 0.762 85 K HN 0.516 nan 8.250 nan 0.000 0.472 86 D N 0.720 121.098 120.400 -0.036 0.000 2.339 86 D HA -0.023 4.616 4.640 -0.002 0.000 0.217 86 D C 0.066 176.374 176.300 0.013 0.000 1.050 86 D CA 0.636 54.627 54.000 -0.015 0.000 0.856 86 D CB 0.389 41.177 40.800 -0.021 0.000 0.922 86 D HN 0.087 nan 8.370 nan 0.000 0.518 87 D N 0.637 121.061 120.400 0.041 0.000 2.615 87 D HA 0.071 4.710 4.640 -0.002 0.000 0.236 87 D C 0.700 177.014 176.300 0.024 0.000 1.233 87 D CA 0.065 54.079 54.000 0.024 0.000 0.829 87 D CB 0.509 41.321 40.800 0.020 0.000 1.024 87 D HN -0.010 nan 8.370 nan 0.000 0.490 88 Q N 0.274 120.084 119.800 0.018 0.000 2.115 88 Q HA 0.134 4.473 4.340 -0.002 0.000 0.249 88 Q C 0.440 176.444 176.000 0.007 0.000 0.830 88 Q CA -0.361 55.450 55.803 0.014 0.000 1.104 88 Q CB 0.814 29.561 28.738 0.014 0.000 1.207 88 Q HN 0.103 nan 8.270 nan 0.000 0.464 89 L N 2.510 123.737 121.223 0.007 0.000 2.803 89 L HA 0.209 4.548 4.340 -0.002 0.000 0.241 89 L C 0.048 176.923 176.870 0.009 0.000 1.404 89 L CA 0.131 54.976 54.840 0.008 0.000 1.211 89 L CB -0.811 41.254 42.059 0.010 0.000 1.585 89 L HN 0.113 nan 8.230 nan 0.000 0.430 90 I N -4.695 115.877 120.570 0.004 0.000 2.676 90 I HA 0.253 4.422 4.170 -0.002 0.000 0.309 90 I C 1.240 177.353 176.117 -0.007 0.000 0.990 90 I CA -0.964 60.334 61.300 -0.003 0.000 1.168 90 I CB 0.947 38.944 38.000 -0.004 0.000 1.343 90 I HN -0.085 nan 8.210 nan 0.000 0.482 91 c N 1.430 120.019 118.600 -0.018 0.000 2.425 91 c HA -0.113 4.455 4.570 -0.002 0.000 0.277 91 c C 2.677 176.760 174.090 -0.012 0.000 1.280 91 c CA 1.051 57.370 56.329 -0.017 0.000 1.744 91 c CB -1.066 41.424 42.510 -0.033 0.000 1.989 91 c HN 0.818 nan 8.230 nan 0.000 0.491 92 V N 0.052 119.958 119.914 -0.013 0.000 3.241 92 V HA -0.003 4.116 4.120 -0.002 0.000 0.269 92 V C 0.748 176.838 176.094 -0.005 0.000 1.151 92 V CA 1.629 63.923 62.300 -0.010 0.000 1.158 92 V CB -0.928 30.889 31.823 -0.011 0.000 0.764 92 V HN 0.558 nan 8.190 nan 0.000 0.508 93 N N 1.971 120.669 118.700 -0.004 0.000 2.767 93 N HA 0.148 4.887 4.740 -0.002 0.000 0.238 93 N C 0.176 175.685 175.510 -0.002 0.000 1.083 93 N CA -0.031 53.017 53.050 -0.002 0.000 0.964 93 N CB -0.517 37.970 38.487 -0.000 0.000 1.252 93 N HN 0.406 nan 8.380 nan 0.000 0.512 94 E N 1.629 121.828 120.200 -0.002 0.000 2.513 94 E HA -0.307 4.042 4.350 -0.002 0.000 0.257 94 E C -0.246 176.355 176.600 0.001 0.000 1.098 94 E CA 0.486 56.886 56.400 -0.001 0.000 0.752 94 E CB -1.885 27.813 29.700 -0.003 0.000 1.324 94 E HN 0.843 nan 8.360 nan 0.000 0.403 95 N N -0.705 117.997 118.700 0.003 0.000 2.725 95 N HA -0.255 4.484 4.740 -0.002 0.000 0.249 95 N C 0.670 176.185 175.510 0.009 0.000 1.103 95 N CA 2.328 55.383 53.050 0.009 0.000 0.707 95 N CB -1.172 37.324 38.487 0.014 0.000 1.043 95 N HN 0.835 nan 8.380 nan 0.000 0.553 96 G N -1.256 107.546 108.800 0.004 0.000 2.269 96 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.277 96 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.277 96 G C 1.486 176.390 174.900 0.007 0.000 1.008 96 G CA 1.173 46.276 45.100 0.006 0.000 0.774 96 G HN 1.797 nan 8.290 nan 0.000 0.511 97 G N -2.625 106.177 108.800 0.004 0.000 2.155 97 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.257 97 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.257 97 G C 0.658 175.559 174.900 0.002 0.000 0.983 97 G CA 0.775 45.875 45.100 0.001 0.000 0.676 97 G HN 1.519 nan 8.290 nan 0.000 0.528 98 c N 0.014 118.617 118.600 0.006 0.000 2.536 98 c HA 0.486 5.055 4.570 -0.002 0.000 0.396 98 c C 1.934 176.016 174.090 -0.013 0.000 1.279 98 c CA 0.337 56.669 56.329 0.004 0.000 2.148 98 c CB 1.255 43.778 42.510 0.022 0.000 2.584 98 c HN 0.677 nan 8.230 nan 0.000 0.579 99 E N 0.825 121.005 120.200 -0.034 0.000 2.150 99 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 99 E C 1.383 177.921 176.600 -0.103 0.000 0.985 99 E CA 1.538 57.900 56.400 -0.064 0.000 0.814 99 E CB 0.251 29.906 29.700 -0.076 0.000 0.752 99 E HN 0.811 nan 8.360 nan 0.000 0.466 100 Q N -1.491 118.235 119.800 -0.123 0.000 1.981 100 Q HA 0.156 4.495 4.340 -0.002 0.000 0.157 100 Q C -0.442 175.576 176.000 0.029 0.000 0.503 100 Q CA -0.450 55.237 55.803 -0.193 0.000 0.695 100 Q CB 0.484 28.915 28.738 -0.512 0.000 1.038 100 Q HN 0.077 nan 8.270 nan 0.000 0.388 101 Y N 0.256 120.537 120.300 -0.032 0.000 2.320 101 Y HA 0.429 4.978 4.550 -0.002 0.000 0.324 101 Y C -0.143 175.746 175.900 -0.019 0.000 1.190 101 Y CA -1.954 56.133 58.100 -0.021 0.000 1.215 101 Y CB 1.203 39.655 38.460 -0.013 0.000 1.221 101 Y HN 0.280 nan 8.280 nan 0.000 0.486 102 c N 1.705 120.390 118.600 0.141 0.000 2.547 102 c HA 0.821 5.390 4.570 -0.002 0.000 0.313 102 c C -0.778 173.304 174.090 -0.014 0.000 1.191 102 c CA -0.331 56.029 56.329 0.051 0.000 1.474 102 c CB 0.416 42.942 42.510 0.027 0.000 2.081 102 c HN 0.815 nan 8.230 nan 0.000 0.476 103 S N 4.522 120.187 115.700 -0.057 0.000 2.707 103 S HA 0.383 4.852 4.470 -0.002 0.000 0.303 103 S C -0.957 173.403 174.600 -0.400 0.000 1.132 103 S CA -0.482 57.602 58.200 -0.194 0.000 1.046 103 S CB 0.949 64.051 63.200 -0.163 0.000 1.004 103 S HN 0.824 nan 8.310 nan 0.000 0.483 104 D N 2.170 122.364 120.400 -0.345 0.000 2.360 104 D HA 0.212 4.851 4.640 -0.002 0.000 0.242 104 D C -0.260 175.699 176.300 -0.567 0.000 1.184 104 D CA 0.383 54.197 54.000 -0.311 0.000 0.930 104 D CB 0.409 41.122 40.800 -0.145 0.000 1.161 104 D HN 0.513 nan 8.370 nan 0.000 0.447 105 H N -0.131 118.939 119.070 -0.001 0.000 3.224 105 H HA 0.129 4.684 4.556 -0.002 0.000 0.331 105 H C -0.346 174.981 175.328 -0.002 0.000 1.002 105 H CA -0.500 55.547 56.048 -0.001 0.000 1.473 105 H CB 1.008 30.770 29.762 0.000 0.000 1.830 105 H HN 0.233 nan 8.280 nan 0.000 0.485 106 T N 0.033 114.648 114.554 0.101 0.000 2.908 106 T HA 0.293 4.642 4.350 -0.002 0.000 0.301 106 T C 1.424 176.157 174.700 0.055 0.000 1.019 106 T CA 0.701 62.835 62.100 0.056 0.000 1.152 106 T CB 0.972 69.862 68.868 0.037 0.000 0.966 106 T HN 0.914 nan 8.240 nan 0.000 0.540 107 G N 3.143 111.965 108.800 0.037 0.000 5.045 107 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.229 107 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.229 107 G C 0.708 175.625 174.900 0.028 0.000 1.440 107 G CA 0.893 46.008 45.100 0.025 0.000 0.936 107 G HN 1.664 nan 8.290 nan 0.000 0.690 108 T N 0.654 115.229 114.554 0.035 0.000 2.750 108 T HA 0.498 4.847 4.350 -0.002 0.000 0.351 108 T C 0.785 175.520 174.700 0.058 0.000 1.082 108 T CA 0.996 63.112 62.100 0.027 0.000 1.022 108 T CB 0.558 69.421 68.868 -0.009 0.000 1.249 108 T HN 1.223 nan 8.240 nan 0.000 0.520 109 K N -0.361 120.073 120.400 0.056 0.000 2.132 109 K HA 0.547 4.866 4.320 -0.002 0.000 0.241 109 K C 0.006 176.706 176.600 0.167 0.000 1.000 109 K CA -1.231 55.103 56.287 0.078 0.000 0.911 109 K CB 0.710 33.238 32.500 0.047 0.000 1.093 109 K HN 0.723 nan 8.250 nan 0.000 0.460 110 R N -0.131 120.451 120.500 0.136 0.000 2.679 110 R HA 0.200 4.539 4.340 -0.002 0.000 0.269 110 R C -0.714 175.705 176.300 0.197 0.000 1.076 110 R CA -0.262 55.934 56.100 0.160 0.000 1.160 110 R CB 0.650 30.973 30.300 0.039 0.000 1.054 110 R HN 0.768 nan 8.270 nan 0.000 0.507 111 S N 0.549 116.390 115.700 0.234 0.000 2.513 111 S HA 0.586 5.055 4.470 -0.002 0.000 0.299 111 S C -0.418 174.251 174.600 0.113 0.000 1.087 111 S CA -1.009 57.301 58.200 0.182 0.000 1.012 111 S CB 0.971 64.330 63.200 0.265 0.000 1.044 111 S HN 0.663 nan 8.310 nan 0.000 0.485 112 c N 2.431 121.081 118.600 0.084 0.000 2.364 112 c HA 0.793 5.362 4.570 -0.002 0.000 0.356 112 c C 0.771 174.909 174.090 0.080 0.000 1.201 112 c CA -0.677 55.694 56.329 0.071 0.000 2.227 112 c CB 0.530 43.064 42.510 0.041 0.000 2.387 112 c HN 0.971 nan 8.230 nan 0.000 0.546 113 R N 0.125 120.684 120.500 0.099 0.000 2.869 113 R HA 0.771 5.110 4.340 -0.002 0.000 0.263 113 R C -1.476 174.824 176.300 -0.000 0.000 1.066 113 R CA -0.454 55.709 56.100 0.105 0.000 0.960 113 R CB 1.514 31.933 30.300 0.198 0.000 1.221 113 R HN 0.737 nan 8.270 nan 0.000 0.474 114 c N -0.373 118.205 118.600 -0.038 0.000 2.971 114 c HA 0.451 5.020 4.570 -0.002 0.000 0.310 114 c C -0.235 173.729 174.090 -0.211 0.000 1.285 114 c CA -0.860 55.332 56.329 -0.228 0.000 1.593 114 c CB 1.510 43.982 42.510 -0.064 0.000 2.076 114 c HN 0.698 nan 8.230 nan 0.000 0.472 115 H N 1.285 120.085 119.070 -0.449 0.000 2.607 115 H HA 0.183 4.738 4.556 -0.001 0.000 0.367 115 H C 0.161 175.564 175.328 0.126 0.000 1.181 115 H CA 0.439 56.403 56.048 -0.140 0.000 1.402 115 H CB 0.756 30.394 29.762 -0.206 0.000 1.474 115 H HN 0.812 nan 8.280 nan 0.000 0.596 116 E N 0.823 121.062 120.200 0.065 0.000 2.481 116 E HA 0.045 4.394 4.350 -0.002 0.000 0.263 116 E C 0.532 177.373 176.600 0.403 0.000 0.992 116 E CA 1.153 57.666 56.400 0.189 0.000 0.938 116 E CB -0.018 29.717 29.700 0.059 0.000 0.933 116 E HN 0.914 nan 8.360 nan 0.000 0.453 117 G N 2.789 111.704 108.800 0.192 0.000 2.176 117 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.232 117 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.232 117 G C -0.650 174.151 174.900 -0.165 0.000 0.986 117 G CA 0.341 45.454 45.100 0.022 0.000 0.643 117 G HN 0.497 nan 8.290 nan 0.000 0.522 118 Y N -0.005 120.319 120.300 0.039 0.000 2.605 118 Y HA 0.779 5.328 4.550 -0.002 0.000 0.343 118 Y C 0.349 176.250 175.900 0.000 0.000 1.036 118 Y CA -0.694 57.409 58.100 0.005 0.000 1.065 118 Y CB 2.169 40.618 38.460 -0.018 0.000 1.288 118 Y HN 0.131 nan 8.280 nan 0.000 0.481 119 S N 0.991 116.793 115.700 0.169 0.000 2.569 119 S HA 0.486 4.955 4.470 -0.002 0.000 0.280 119 S C -1.769 172.874 174.600 0.072 0.000 1.111 119 S CA -0.645 57.609 58.200 0.090 0.000 0.887 119 S CB 1.748 64.979 63.200 0.052 0.000 1.095 119 S HN 0.502 nan 8.310 nan 0.000 0.476 120 L N 3.591 124.842 121.223 0.047 0.000 2.360 120 L HA 0.436 4.774 4.340 -0.002 0.000 0.276 120 L C -0.489 176.397 176.870 0.027 0.000 1.121 120 L CA 0.182 55.041 54.840 0.031 0.000 0.845 120 L CB -0.154 41.922 42.059 0.028 0.000 1.143 120 L HN 0.597 nan 8.230 nan 0.000 0.452 121 L N 4.493 125.729 121.223 0.023 0.000 2.475 121 L HA 0.225 4.564 4.340 -0.002 0.000 0.250 121 L C 1.710 178.588 176.870 0.014 0.000 1.224 121 L CA 0.130 54.981 54.840 0.018 0.000 0.821 121 L CB 0.357 42.425 42.059 0.015 0.000 1.141 121 L HN 0.841 nan 8.230 nan 0.000 0.494 122 A N 0.375 123.201 122.820 0.010 0.000 2.070 122 A HA -0.180 4.138 4.320 -0.002 0.000 0.220 122 A C 1.526 179.115 177.584 0.008 0.000 1.159 122 A CA 1.481 53.523 52.037 0.008 0.000 0.656 122 A CB -0.751 18.253 19.000 0.006 0.000 0.800 122 A HN 0.925 nan 8.150 nan 0.000 0.453 123 D N -1.639 118.765 120.400 0.008 0.000 2.371 123 D HA 0.187 4.826 4.640 -0.002 0.000 0.221 123 D C 1.265 177.570 176.300 0.009 0.000 0.986 123 D CA 0.902 54.906 54.000 0.007 0.000 0.899 123 D CB -0.862 39.940 40.800 0.005 0.000 0.902 123 D HN 0.712 nan 8.370 nan 0.000 0.530 124 G N -0.277 108.529 108.800 0.011 0.000 2.166 124 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 124 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 124 G C 0.931 175.841 174.900 0.016 0.000 0.986 124 G CA 1.334 46.444 45.100 0.016 0.000 0.683 124 G HN 1.028 nan 8.290 nan 0.000 0.527 125 V N -4.858 115.062 119.914 0.009 0.000 3.368 125 V HA 0.558 4.677 4.120 -0.002 0.000 0.255 125 V C 1.004 177.093 176.094 -0.008 0.000 1.466 125 V CA 1.127 63.429 62.300 0.004 0.000 1.095 125 V CB 0.493 32.318 31.823 0.003 0.000 0.899 125 V HN 0.380 nan 8.190 nan 0.000 0.440 126 S N 0.321 116.018 115.700 -0.005 0.000 2.654 126 S HA 0.688 5.157 4.470 -0.002 0.000 0.283 126 S C -0.359 174.237 174.600 -0.006 0.000 1.180 126 S CA -0.177 58.017 58.200 -0.011 0.000 1.021 126 S CB 1.563 64.763 63.200 -0.000 0.000 1.018 126 S HN 0.637 nan 8.310 nan 0.000 0.532 127 c N 1.266 119.861 118.600 -0.009 0.000 2.563 127 c HA 0.837 5.406 4.570 -0.002 0.000 0.314 127 c C 0.448 174.620 174.090 0.137 0.000 1.199 127 c CA -0.695 55.654 56.329 0.035 0.000 1.564 127 c CB 1.337 43.799 42.510 -0.080 0.000 2.173 127 c HN 0.840 nan 8.230 nan 0.000 0.485 128 T N 2.657 117.321 114.554 0.183 0.000 2.876 128 T HA 0.568 4.917 4.350 -0.002 0.000 0.289 128 T C -2.926 171.835 174.700 0.102 0.000 1.014 128 T CA -1.401 60.790 62.100 0.152 0.000 0.986 128 T CB 1.478 70.379 68.868 0.054 0.000 1.021 128 T HN 0.376 nan 8.240 nan 0.000 0.458 129 P HA 0.149 nan 4.420 nan 0.000 0.265 129 P C 0.459 177.634 177.300 -0.207 0.000 1.193 129 P CA 0.076 62.949 63.100 -0.379 0.000 0.765 129 P CB 0.499 31.996 31.700 -0.339 0.000 0.823 130 T N -1.328 113.097 114.554 -0.216 0.000 3.044 130 T HA 0.340 4.689 4.350 -0.002 0.000 0.260 130 T C 0.391 175.023 174.700 -0.113 0.000 1.019 130 T CA -0.167 61.865 62.100 -0.113 0.000 0.921 130 T CB -0.485 68.348 68.868 -0.058 0.000 1.053 130 T HN 0.252 nan 8.240 nan 0.000 0.533 131 V N -2.065 117.753 119.914 -0.160 0.000 3.141 131 V HA 0.608 4.727 4.120 -0.002 0.000 0.312 131 V C 1.176 177.164 176.094 -0.178 0.000 1.157 131 V CA -0.986 61.237 62.300 -0.127 0.000 1.041 131 V CB 2.019 33.790 31.823 -0.086 0.000 1.071 131 V HN 0.142 nan 8.190 nan 0.000 0.441 132 E N 0.401 120.488 120.200 -0.188 0.000 2.106 132 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 132 E C -0.246 176.015 176.600 -0.565 0.000 0.984 132 E CA 1.382 57.552 56.400 -0.384 0.000 0.806 132 E CB 0.040 29.488 29.700 -0.419 0.000 0.750 132 E HN 0.760 nan 8.360 nan 0.000 0.458 133 Y N 1.485 121.742 120.300 -0.071 0.000 2.748 133 Y HA 0.331 4.881 4.550 -0.000 0.000 0.359 133 Y C -2.178 173.670 175.900 -0.086 0.000 1.030 133 Y CA -2.661 55.399 58.100 -0.066 0.000 1.169 133 Y CB 0.922 39.358 38.460 -0.039 0.000 1.127 133 Y HN 0.079 nan 8.280 nan 0.000 0.644 134 P HA 0.114 nan 4.420 nan 0.000 0.272 134 P C 0.231 177.529 177.300 -0.003 0.000 1.223 134 P CA -0.265 62.744 63.100 -0.151 0.000 0.784 134 P CB 1.123 32.501 31.700 -0.536 0.000 0.923 135 C N -0.368 118.950 119.300 0.029 0.000 2.727 135 C HA 0.544 5.003 4.460 -0.002 0.000 0.401 135 C C 1.723 176.744 174.990 0.053 0.000 1.294 135 C CA 0.556 59.585 59.018 0.020 0.000 2.134 135 C CB -1.004 26.691 27.740 -0.074 0.000 2.724 135 C HN 1.006 nan 8.230 nan 0.000 0.677 136 G N 1.261 110.071 108.800 0.017 0.000 2.189 136 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.267 136 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.267 136 G C -0.098 174.831 174.900 0.048 0.000 0.975 136 G CA 0.685 45.796 45.100 0.018 0.000 0.644 136 G HN 0.876 nan 8.290 nan 0.000 0.537 137 K N -0.015 120.426 120.400 0.068 0.000 2.259 137 K HA 0.652 4.971 4.320 -0.002 0.000 0.252 137 K C 0.032 176.667 176.600 0.058 0.000 0.936 137 K CA -0.863 55.464 56.287 0.066 0.000 0.810 137 K CB 1.774 34.319 32.500 0.076 0.000 1.143 137 K HN 0.206 nan 8.250 nan 0.000 0.427 138 I N 4.896 125.494 120.570 0.047 0.000 2.310 138 I HA 0.134 4.303 4.170 -0.002 0.000 0.287 138 I C -1.525 174.624 176.117 0.054 0.000 1.073 138 I CA -2.125 59.202 61.300 0.044 0.000 1.216 138 I CB 1.177 39.193 38.000 0.028 0.000 1.415 138 I HN 0.260 nan 8.210 nan 0.000 0.480 139 P HA -0.272 nan 4.420 nan 0.000 0.218 139 P C 1.691 179.029 177.300 0.063 0.000 1.165 139 P CA 1.785 64.948 63.100 0.105 0.000 0.922 139 P CB 0.007 31.824 31.700 0.195 0.000 0.794 140 I N -4.639 115.961 120.570 0.050 0.000 3.241 140 I HA -0.088 4.081 4.170 -0.002 0.000 0.280 140 I C 1.425 177.556 176.117 0.023 0.000 1.320 140 I CA 1.390 62.710 61.300 0.033 0.000 1.413 140 I CB -0.652 37.362 38.000 0.024 0.000 1.060 140 I HN -0.048 nan 8.210 nan 0.000 0.500 141 L N -0.073 121.164 121.223 0.024 0.000 2.575 141 L HA 0.316 4.655 4.340 -0.002 0.000 0.228 141 L C 1.273 178.152 176.870 0.015 0.000 1.075 141 L CA -0.033 54.817 54.840 0.017 0.000 0.867 141 L CB -0.119 41.949 42.059 0.016 0.000 1.097 141 L HN 0.180 nan 8.230 nan 0.000 0.485 142 E N 0.000 120.211 120.200 0.018 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.406 56.400 0.011 0.000 0.976 142 E CB 0.000 29.706 29.700 0.010 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440