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 2ckk_1_A DATA FIRST_RESID 8 DATA SEQUENCE TARTDYWLQP EIIVKIITKK LGEKYHKKKA IVKEVIDKYT AVVKMIDSGD DATA SEQUENCE KLKLDQTHLE TVIPAPGKRI LVLNGGYRGN EGTLESINEK TFSATIVIET DATA SEQUENCE GPLKGRRVEG IQYEDISKLA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.679 174.700 -0.034 0.000 1.109 8 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 8 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 9 A N -0.161 122.634 122.820 -0.042 0.000 2.235 9 A HA 0.453 4.775 4.320 0.004 0.000 0.208 9 A C 1.128 178.677 177.584 -0.059 0.000 1.172 9 A CA 0.719 52.727 52.037 -0.048 0.000 0.786 9 A CB -0.574 18.393 19.000 -0.056 0.000 0.804 9 A HN 0.739 nan 8.150 nan 0.000 0.479 10 R N 1.308 121.770 120.500 -0.065 0.000 2.265 10 R HA 0.462 4.805 4.340 0.004 0.000 0.328 10 R C -0.480 175.743 176.300 -0.128 0.000 0.969 10 R CA 0.404 56.458 56.100 -0.077 0.000 0.832 10 R CB 0.329 30.598 30.300 -0.051 0.000 1.139 10 R HN 0.231 nan 8.270 nan 0.000 0.457 11 T N -0.341 114.084 114.554 -0.216 0.000 2.912 11 T HA 0.255 4.607 4.350 0.004 0.000 0.288 11 T C 0.452 174.949 174.700 -0.338 0.000 1.030 11 T CA -0.776 61.061 62.100 -0.439 0.000 1.020 11 T CB 1.774 70.064 68.868 -0.964 0.000 1.056 11 T HN 0.480 nan 8.240 nan 0.000 0.480 12 D N -0.225 120.005 120.400 -0.283 0.000 2.234 12 D HA 0.011 4.654 4.640 0.004 0.000 0.205 12 D C 0.205 176.554 176.300 0.083 0.000 0.962 12 D CA 0.564 54.576 54.000 0.019 0.000 0.855 12 D CB -0.150 40.782 40.800 0.219 0.000 0.951 12 D HN 0.699 nan 8.370 nan 0.000 0.500 13 Y N -1.537 118.708 120.300 -0.091 0.000 2.352 13 Y HA 0.416 4.969 4.550 0.004 0.000 0.326 13 Y C 0.716 176.574 175.900 -0.071 0.000 1.166 13 Y CA -1.130 56.747 58.100 -0.371 0.000 1.182 13 Y CB 0.462 38.386 38.460 -0.894 0.000 1.216 13 Y HN 0.071 nan 8.280 nan 0.000 0.474 14 W N 1.517 122.802 121.300 -0.025 0.000 2.340 14 W HA 0.360 5.023 4.660 0.004 0.000 0.250 14 W C -1.287 175.239 176.519 0.011 0.000 0.952 14 W CA -0.504 56.827 57.345 -0.023 0.000 1.219 14 W CB -0.171 29.275 29.460 -0.024 0.000 0.921 14 W HN 0.446 nan 8.180 nan 0.000 0.603 15 L N 3.661 124.659 121.223 -0.376 0.000 2.514 15 L HA 0.049 4.392 4.340 0.004 0.000 0.280 15 L C 0.477 177.321 176.870 -0.043 0.000 1.223 15 L CA 1.098 55.758 54.840 -0.300 0.000 0.864 15 L CB 0.233 41.995 42.059 -0.495 0.000 1.118 15 L HN -0.116 nan 8.230 nan 0.000 0.494 16 Q N 3.383 123.200 119.800 0.029 0.000 2.421 16 Q HA 0.513 4.855 4.340 0.004 0.000 0.280 16 Q C -2.453 173.559 176.000 0.020 0.000 1.085 16 Q CA -1.810 54.013 55.803 0.033 0.000 0.807 16 Q CB 2.310 31.090 28.738 0.070 0.000 1.405 16 Q HN 0.298 nan 8.270 nan 0.000 0.419 17 P HA 0.085 nan 4.420 nan 0.000 0.274 17 P C -0.568 176.745 177.300 0.021 0.000 1.246 17 P CA 0.184 63.288 63.100 0.006 0.000 0.795 17 P CB 0.690 32.389 31.700 -0.002 0.000 1.006 18 E N -1.961 118.250 120.200 0.019 0.000 3.628 18 E HA -0.195 4.158 4.350 0.004 0.000 0.309 18 E C 0.397 177.016 176.600 0.032 0.000 0.839 18 E CA 0.415 56.828 56.400 0.022 0.000 1.123 18 E CB -2.043 27.668 29.700 0.018 0.000 1.568 18 E HN 0.580 nan 8.360 nan 0.000 0.440 19 I N -2.174 118.423 120.570 0.045 0.000 2.676 19 I HA 0.494 4.666 4.170 0.004 0.000 0.309 19 I C 0.330 176.481 176.117 0.056 0.000 0.990 19 I CA -1.239 60.096 61.300 0.058 0.000 1.168 19 I CB 0.961 39.017 38.000 0.093 0.000 1.343 19 I HN -0.257 nan 8.210 nan 0.000 0.482 20 I N 4.966 125.567 120.570 0.052 0.000 2.365 20 I HA 0.422 4.594 4.170 0.004 0.000 0.291 20 I C 0.321 176.480 176.117 0.071 0.000 1.004 20 I CA -0.450 60.879 61.300 0.048 0.000 1.311 20 I CB 1.154 39.170 38.000 0.027 0.000 1.401 20 I HN 0.590 nan 8.210 nan 0.000 0.491 21 V N 3.451 123.414 119.914 0.082 0.000 3.126 21 V HA 0.667 4.789 4.120 0.004 0.000 0.314 21 V C -0.513 175.630 176.094 0.082 0.000 1.138 21 V CA -1.091 61.278 62.300 0.114 0.000 1.034 21 V CB 2.366 34.300 31.823 0.186 0.000 1.075 21 V HN 0.752 nan 8.190 nan 0.000 0.442 22 K N 1.449 121.901 120.400 0.088 0.000 2.244 22 K HA 0.645 4.968 4.320 0.004 0.000 0.260 22 K C -1.457 175.202 176.600 0.098 0.000 0.951 22 K CA -0.859 55.466 56.287 0.065 0.000 0.826 22 K CB 1.637 34.155 32.500 0.030 0.000 1.108 22 K HN 0.666 nan 8.250 nan 0.000 0.433 23 I N 5.899 126.526 120.570 0.094 0.000 2.416 23 I HA 0.083 4.256 4.170 0.004 0.000 0.288 23 I C 0.849 177.052 176.117 0.144 0.000 1.051 23 I CA 0.060 61.441 61.300 0.135 0.000 1.375 23 I CB 0.974 39.059 38.000 0.141 0.000 1.407 23 I HN 0.584 nan 8.210 nan 0.000 0.516 24 I N 1.530 122.225 120.570 0.210 0.000 3.936 24 I HA 0.334 4.507 4.170 0.004 0.000 0.330 24 I C 0.363 176.712 176.117 0.387 0.000 1.509 24 I CA -0.128 61.328 61.300 0.259 0.000 1.126 24 I CB 0.349 38.466 38.000 0.194 0.000 1.115 24 I HN 0.466 nan 8.210 nan 0.000 0.424 25 T N 0.561 115.308 114.554 0.321 0.000 2.918 25 T HA 0.423 4.776 4.350 0.004 0.000 0.286 25 T C 0.530 175.278 174.700 0.081 0.000 1.026 25 T CA -0.491 61.686 62.100 0.129 0.000 1.031 25 T CB 1.907 70.716 68.868 -0.099 0.000 1.046 25 T HN 0.276 nan 8.240 nan 0.000 0.479 26 K N 1.608 121.937 120.400 -0.119 0.000 2.358 26 K HA 0.209 4.532 4.320 0.004 0.000 0.197 26 K C 1.752 178.318 176.600 -0.056 0.000 1.025 26 K CA -0.021 56.200 56.287 -0.111 0.000 1.104 26 K CB 0.377 32.742 32.500 -0.226 0.000 0.855 26 K HN 0.467 nan 8.250 nan 0.000 0.531 27 K N 0.697 121.042 120.400 -0.091 0.000 2.283 27 K HA -0.009 4.314 4.320 0.004 0.000 0.202 27 K C 1.240 177.822 176.600 -0.030 0.000 1.048 27 K CA 0.839 57.069 56.287 -0.095 0.000 0.948 27 K CB 0.152 32.534 32.500 -0.197 0.000 0.742 27 K HN 0.124 nan 8.250 nan 0.000 0.458 28 L N -0.101 121.142 121.223 0.032 0.000 2.667 28 L HA 0.222 4.565 4.340 0.004 0.000 0.232 28 L C 0.228 177.238 176.870 0.234 0.000 1.138 28 L CA -0.443 54.467 54.840 0.118 0.000 0.921 28 L CB 0.576 42.691 42.059 0.093 0.000 1.180 28 L HN 0.215 nan 8.230 nan 0.000 0.487 29 G N 0.040 108.917 108.800 0.129 0.000 2.764 29 G HA2 -0.111 3.851 3.960 0.004 0.000 0.678 29 G HA3 -0.111 3.851 3.960 0.004 0.000 0.678 29 G C -0.108 174.782 174.900 -0.017 0.000 1.341 29 G CA -0.825 44.292 45.100 0.028 0.000 0.836 29 G HN 0.085 nan 8.290 nan 0.000 0.632 30 E N 0.492 120.660 120.200 -0.054 0.000 2.265 30 E HA -0.100 4.252 4.350 0.004 0.000 0.196 30 E C 2.351 178.914 176.600 -0.061 0.000 0.996 30 E CA 1.349 57.732 56.400 -0.029 0.000 0.832 30 E CB 0.035 29.715 29.700 -0.033 0.000 0.756 30 E HN 0.651 nan 8.360 nan 0.000 0.491 31 K N -0.056 120.206 120.400 -0.230 0.000 2.089 31 K HA -0.239 4.083 4.320 0.004 0.000 0.210 31 K C 1.014 177.451 176.600 -0.271 0.000 1.048 31 K CA 1.585 57.659 56.287 -0.354 0.000 0.926 31 K CB -0.154 31.936 32.500 -0.682 0.000 0.714 31 K HN 0.235 nan 8.250 nan 0.000 0.448 32 Y N -0.644 119.693 120.300 0.062 0.000 2.500 32 Y HA 0.094 4.647 4.550 0.004 0.000 0.270 32 Y C 0.851 176.811 175.900 0.100 0.000 1.134 32 Y CA -0.031 58.108 58.100 0.064 0.000 1.293 32 Y CB -0.371 38.121 38.460 0.054 0.000 1.063 32 Y HN 0.140 nan 8.280 nan 0.000 0.534 33 H N 2.591 121.727 119.070 0.111 0.000 2.929 33 H HA 0.055 4.613 4.556 0.004 0.000 0.317 33 H C 0.370 175.740 175.328 0.070 0.000 1.031 33 H CA 0.375 56.474 56.048 0.085 0.000 1.466 33 H CB 0.278 30.070 29.762 0.049 0.000 1.482 33 H HN 0.269 nan 8.280 nan 0.000 0.561 34 K N 1.579 121.799 120.400 -0.300 0.000 3.446 34 K HA -0.140 4.182 4.320 0.004 0.000 0.312 34 K C -0.395 176.165 176.600 -0.067 0.000 1.329 34 K CA 0.668 56.809 56.287 -0.244 0.000 0.935 34 K CB -0.484 31.837 32.500 -0.298 0.000 1.281 34 K HN 0.544 nan 8.250 nan 0.000 0.457 35 K N 1.766 122.173 120.400 0.012 0.000 2.110 35 K HA 0.343 4.666 4.320 0.004 0.000 0.263 35 K C 0.239 176.871 176.600 0.053 0.000 0.975 35 K CA -0.374 55.941 56.287 0.047 0.000 0.895 35 K CB 1.178 33.740 32.500 0.103 0.000 1.060 35 K HN 0.044 nan 8.250 nan 0.000 0.448 36 K N 0.665 121.090 120.400 0.042 0.000 2.118 36 K HA 0.611 4.933 4.320 0.004 0.000 0.264 36 K C -0.401 176.225 176.600 0.043 0.000 1.000 36 K CA -0.563 55.747 56.287 0.038 0.000 0.929 36 K CB 1.419 33.934 32.500 0.023 0.000 1.021 36 K HN 0.698 nan 8.250 nan 0.000 0.463 37 A N 2.001 124.844 122.820 0.039 0.000 2.594 37 A HA 0.598 4.921 4.320 0.004 0.000 0.291 37 A C -1.151 176.450 177.584 0.028 0.000 1.105 37 A CA -0.834 51.220 52.037 0.029 0.000 0.694 37 A CB 1.005 20.015 19.000 0.016 0.000 1.291 37 A HN 0.596 nan 8.150 nan 0.000 0.410 38 I N 1.280 121.861 120.570 0.018 0.000 2.392 38 I HA 0.297 4.469 4.170 0.004 0.000 0.295 38 I C -0.421 175.703 176.117 0.011 0.000 0.985 38 I CA -0.817 60.494 61.300 0.018 0.000 1.221 38 I CB 1.749 39.757 38.000 0.013 0.000 1.366 38 I HN 0.306 nan 8.210 nan 0.000 0.467 39 V N 7.583 127.507 119.914 0.017 0.000 2.415 39 V HA 0.068 4.191 4.120 0.004 0.000 0.267 39 V C 1.232 177.324 176.094 -0.004 0.000 1.042 39 V CA -0.227 62.074 62.300 0.002 0.000 1.000 39 V CB 0.409 32.234 31.823 0.004 0.000 1.015 39 V HN 0.701 nan 8.190 nan 0.000 0.478 40 K N 3.131 123.523 120.400 -0.013 0.000 2.166 40 K HA 0.189 4.512 4.320 0.004 0.000 0.201 40 K C 0.662 177.251 176.600 -0.017 0.000 1.052 40 K CA 0.610 56.889 56.287 -0.013 0.000 0.969 40 K CB 0.596 33.088 32.500 -0.015 0.000 0.761 40 K HN 0.792 nan 8.250 nan 0.000 0.459 41 E N -0.126 120.058 120.200 -0.027 0.000 2.375 41 E HA 0.249 4.602 4.350 0.004 0.000 0.280 41 E C -1.661 174.909 176.600 -0.050 0.000 0.972 41 E CA -0.429 55.951 56.400 -0.033 0.000 0.782 41 E CB 2.166 31.848 29.700 -0.031 0.000 1.229 41 E HN -0.266 nan 8.360 nan 0.000 0.439 42 V N 4.438 124.317 119.914 -0.059 0.000 2.459 42 V HA 0.490 4.613 4.120 0.004 0.000 0.295 42 V C -0.100 175.946 176.094 -0.079 0.000 1.029 42 V CA -0.556 61.693 62.300 -0.085 0.000 0.874 42 V CB 1.289 33.050 31.823 -0.103 0.000 0.985 42 V HN 0.537 nan 8.190 nan 0.000 0.438 43 I N 3.565 124.087 120.570 -0.080 0.000 2.389 43 I HA 0.434 4.607 4.170 0.004 0.000 0.288 43 I C -0.270 175.801 176.117 -0.076 0.000 0.999 43 I CA -0.522 60.738 61.300 -0.067 0.000 1.129 43 I CB 1.566 39.538 38.000 -0.047 0.000 1.288 43 I HN 0.601 nan 8.210 nan 0.000 0.444 44 D N 6.332 126.679 120.400 -0.088 0.000 2.697 44 D HA -0.207 4.435 4.640 0.004 0.000 0.238 44 D C 0.819 177.035 176.300 -0.140 0.000 1.152 44 D CA 0.987 54.930 54.000 -0.095 0.000 0.666 44 D CB -0.609 40.166 40.800 -0.042 0.000 1.037 44 D HN 0.844 nan 8.370 nan 0.000 0.423 45 K N -2.597 117.641 120.400 -0.270 0.000 5.503 45 K HA -0.346 3.977 4.320 0.004 0.000 0.447 45 K C 1.143 177.442 176.600 -0.502 0.000 0.396 45 K CA 2.170 58.143 56.287 -0.525 0.000 1.904 45 K CB -1.459 30.446 32.500 -0.992 0.000 0.786 45 K HN 0.343 nan 8.250 nan 0.000 0.639 46 Y N 0.915 121.101 120.300 -0.191 0.000 2.458 46 Y HA 0.161 4.713 4.550 0.004 0.000 0.254 46 Y C 0.658 176.442 175.900 -0.193 0.000 1.120 46 Y CA 0.543 58.539 58.100 -0.173 0.000 1.282 46 Y CB 1.183 39.574 38.460 -0.116 0.000 1.109 46 Y HN -0.027 nan 8.280 nan 0.000 0.526 47 T N 0.949 115.475 114.554 -0.047 0.000 2.807 47 T HA 0.729 5.082 4.350 0.004 0.000 0.279 47 T C -0.374 174.268 174.700 -0.097 0.000 0.993 47 T CA -0.728 61.338 62.100 -0.056 0.000 0.970 47 T CB 1.471 70.324 68.868 -0.024 0.000 0.950 47 T HN 0.121 nan 8.240 nan 0.000 0.441 48 A N 2.652 125.414 122.820 -0.097 0.000 2.312 48 A HA 0.736 5.058 4.320 0.004 0.000 0.326 48 A C -0.274 177.276 177.584 -0.057 0.000 1.172 48 A CA -0.645 51.339 52.037 -0.089 0.000 0.821 48 A CB 0.765 19.704 19.000 -0.100 0.000 1.166 48 A HN 0.681 nan 8.150 nan 0.000 0.493 49 V N 3.524 123.407 119.914 -0.051 0.000 2.364 49 V HA 0.444 4.566 4.120 0.004 0.000 0.272 49 V C 0.218 176.288 176.094 -0.041 0.000 1.036 49 V CA -0.228 62.046 62.300 -0.044 0.000 0.880 49 V CB 0.789 32.590 31.823 -0.037 0.000 0.991 49 V HN 0.887 nan 8.190 nan 0.000 0.460 50 V N 2.618 122.504 119.914 -0.047 0.000 2.815 50 V HA 0.721 4.844 4.120 0.004 0.000 0.314 50 V C -0.501 175.565 176.094 -0.047 0.000 1.064 50 V CA -1.066 61.210 62.300 -0.039 0.000 0.952 50 V CB 1.921 33.723 31.823 -0.035 0.000 1.020 50 V HN 0.785 nan 8.190 nan 0.000 0.439 51 K N 3.839 124.222 120.400 -0.028 0.000 2.394 51 K HA 0.519 4.841 4.320 0.004 0.000 0.260 51 K C -0.535 176.060 176.600 -0.009 0.000 0.967 51 K CA -0.833 55.440 56.287 -0.023 0.000 0.855 51 K CB 1.373 33.868 32.500 -0.009 0.000 1.101 51 K HN 0.787 nan 8.250 nan 0.000 0.433 52 M N 5.091 124.685 119.600 -0.010 0.000 2.239 52 M HA 0.037 4.520 4.480 0.004 0.000 0.348 52 M C 1.325 177.649 176.300 0.040 0.000 1.239 52 M CA 0.459 55.776 55.300 0.028 0.000 1.114 52 M CB 0.067 32.715 32.600 0.081 0.000 1.641 52 M HN 0.703 nan 8.290 nan 0.000 0.453 53 I N 1.434 122.028 120.570 0.041 0.000 2.226 53 I HA -0.283 3.890 4.170 0.004 0.000 0.245 53 I C 1.414 177.553 176.117 0.037 0.000 1.100 53 I CA 1.225 62.545 61.300 0.033 0.000 1.374 53 I CB -0.136 37.881 38.000 0.027 0.000 1.057 53 I HN 0.609 nan 8.210 nan 0.000 0.413 54 D N 0.218 120.647 120.400 0.049 0.000 2.106 54 D HA -0.112 4.531 4.640 0.004 0.000 0.203 54 D C 2.365 178.694 176.300 0.049 0.000 0.977 54 D CA 1.877 55.904 54.000 0.044 0.000 0.844 54 D CB -0.220 40.606 40.800 0.044 0.000 1.002 54 D HN 0.268 nan 8.370 nan 0.000 0.461 55 S N -1.146 114.598 115.700 0.074 0.000 2.478 55 S HA 0.216 4.688 4.470 0.004 0.000 0.222 55 S C 1.877 176.516 174.600 0.065 0.000 1.008 55 S CA 0.871 59.117 58.200 0.077 0.000 0.928 55 S CB 0.340 63.616 63.200 0.127 0.000 0.781 55 S HN 0.349 nan 8.310 nan 0.000 0.518 56 G N 1.313 110.147 108.800 0.057 0.000 2.184 56 G HA2 -0.236 3.727 3.960 0.004 0.000 0.264 56 G HA3 -0.236 3.727 3.960 0.004 0.000 0.264 56 G C -0.425 174.496 174.900 0.035 0.000 0.975 56 G CA 0.244 45.367 45.100 0.037 0.000 0.642 56 G HN 0.573 nan 8.290 nan 0.000 0.536 57 D N 0.967 121.404 120.400 0.061 0.000 2.443 57 D HA 0.391 5.034 4.640 0.004 0.000 0.239 57 D C 0.735 177.009 176.300 -0.043 0.000 1.136 57 D CA 0.419 54.443 54.000 0.039 0.000 0.879 57 D CB 0.643 41.519 40.800 0.127 0.000 1.195 57 D HN 0.106 nan 8.370 nan 0.000 0.443 58 K N 1.992 122.362 120.400 -0.051 0.000 2.183 58 K HA 0.521 4.843 4.320 0.004 0.000 0.274 58 K C -0.277 176.253 176.600 -0.117 0.000 1.009 58 K CA -0.518 55.727 56.287 -0.071 0.000 0.888 58 K CB 1.283 33.761 32.500 -0.038 0.000 1.078 58 K HN 0.365 nan 8.250 nan 0.000 0.459 59 L N 1.689 122.829 121.223 -0.138 0.000 2.393 59 L HA 0.496 4.839 4.340 0.004 0.000 0.260 59 L C -0.215 176.603 176.870 -0.088 0.000 1.002 59 L CA -1.025 53.725 54.840 -0.150 0.000 0.818 59 L CB 2.228 44.132 42.059 -0.258 0.000 1.369 59 L HN 0.279 nan 8.230 nan 0.000 0.412 60 K N 3.043 123.407 120.400 -0.061 0.000 2.307 60 K HA 0.756 5.078 4.320 0.004 0.000 0.263 60 K C -1.400 175.194 176.600 -0.011 0.000 0.973 60 K CA -0.502 55.765 56.287 -0.034 0.000 0.846 60 K CB 2.083 34.568 32.500 -0.024 0.000 1.100 60 K HN 0.421 nan 8.250 nan 0.000 0.438 61 L N 1.944 123.170 121.223 0.005 0.000 2.455 61 L HA 0.256 4.598 4.340 0.004 0.000 0.264 61 L C -0.523 176.376 176.870 0.048 0.000 0.968 61 L CA -1.025 53.856 54.840 0.068 0.000 0.827 61 L CB 2.402 44.513 42.059 0.087 0.000 1.317 61 L HN 0.620 nan 8.230 nan 0.000 0.407 62 D N 0.739 121.192 120.400 0.088 0.000 2.400 62 D HA -0.014 4.628 4.640 0.004 0.000 0.238 62 D C 1.162 177.421 176.300 -0.068 0.000 1.157 62 D CA 0.154 54.143 54.000 -0.017 0.000 0.889 62 D CB 0.988 41.731 40.800 -0.095 0.000 1.199 62 D HN 0.586 nan 8.370 nan 0.000 0.436 63 Q N 0.672 120.403 119.800 -0.114 0.000 2.234 63 Q HA -0.222 4.120 4.340 0.004 0.000 0.206 63 Q C 1.370 177.428 176.000 0.097 0.000 0.980 63 Q CA 1.774 57.476 55.803 -0.169 0.000 0.869 63 Q CB -0.663 27.805 28.738 -0.450 0.000 0.912 63 Q HN 0.600 nan 8.270 nan 0.000 0.436 64 T N -2.739 111.787 114.554 -0.047 0.000 3.051 64 T HA -0.101 4.252 4.350 0.004 0.000 0.269 64 T C 0.665 175.302 174.700 -0.105 0.000 1.127 64 T CA 1.298 63.350 62.100 -0.080 0.000 1.107 64 T CB -0.365 68.369 68.868 -0.223 0.000 0.898 64 T HN 0.608 nan 8.240 nan 0.000 0.517 65 H N -0.082 119.071 119.070 0.139 0.000 2.520 65 H HA 0.547 5.105 4.556 0.004 0.000 0.284 65 H C 0.016 175.436 175.328 0.154 0.000 1.037 65 H CA -0.559 55.566 56.048 0.128 0.000 1.168 65 H CB 0.232 30.046 29.762 0.087 0.000 1.497 65 H HN 0.268 nan 8.280 nan 0.000 0.547 66 L N 0.392 121.787 121.223 0.287 0.000 2.371 66 L HA 0.449 4.791 4.340 0.004 0.000 0.262 66 L C -0.565 176.531 176.870 0.377 0.000 1.006 66 L CA -0.849 54.179 54.840 0.312 0.000 0.818 66 L CB 2.987 45.228 42.059 0.302 0.000 1.354 66 L HN 0.134 nan 8.230 nan 0.000 0.415 67 E N 0.313 120.674 120.200 0.268 0.000 2.293 67 E HA 0.398 4.751 4.350 0.004 0.000 0.270 67 E C -0.951 175.688 176.600 0.065 0.000 0.879 67 E CA -0.630 55.840 56.400 0.116 0.000 0.756 67 E CB 2.120 31.859 29.700 0.066 0.000 1.208 67 E HN 0.661 nan 8.360 nan 0.000 0.428 68 T N -0.594 113.884 114.554 -0.126 0.000 2.856 68 T HA 0.269 4.622 4.350 0.004 0.000 0.306 68 T C 0.122 174.779 174.700 -0.071 0.000 1.062 68 T CA -0.659 61.388 62.100 -0.090 0.000 1.083 68 T CB 0.861 69.612 68.868 -0.196 0.000 0.984 68 T HN 0.130 nan 8.240 nan 0.000 0.542 69 V N 3.051 122.935 119.914 -0.051 0.000 2.384 69 V HA 0.353 4.476 4.120 0.004 0.000 0.287 69 V C -0.206 175.822 176.094 -0.110 0.000 1.020 69 V CA -1.045 61.210 62.300 -0.075 0.000 0.850 69 V CB 1.271 33.077 31.823 -0.028 0.000 0.987 69 V HN 0.771 nan 8.190 nan 0.000 0.436 70 I N 7.990 128.448 120.570 -0.187 0.000 2.297 70 I HA 0.400 4.572 4.170 0.004 0.000 0.291 70 I C -1.511 174.527 176.117 -0.130 0.000 1.033 70 I CA -2.368 58.810 61.300 -0.203 0.000 1.253 70 I CB 0.991 38.740 38.000 -0.417 0.000 1.396 70 I HN 0.468 nan 8.210 nan 0.000 0.476 71 P HA 0.343 nan 4.420 nan 0.000 0.289 71 P C -0.434 176.839 177.300 -0.046 0.000 1.299 71 P CA -0.510 62.558 63.100 -0.052 0.000 0.766 71 P CB 0.884 32.564 31.700 -0.033 0.000 1.226 72 A N 0.431 123.232 122.820 -0.032 0.000 2.466 72 A HA 0.342 4.664 4.320 0.004 0.000 0.238 72 A C -2.052 175.520 177.584 -0.019 0.000 1.074 72 A CA -0.991 51.031 52.037 -0.025 0.000 0.774 72 A CB -1.714 17.275 19.000 -0.019 0.000 1.015 72 A HN 0.396 nan 8.150 nan 0.000 0.498 73 P HA 0.203 nan 4.420 nan 0.000 0.261 73 P C 1.024 178.317 177.300 -0.011 0.000 1.173 73 P CA 2.053 65.146 63.100 -0.012 0.000 0.760 73 P CB 0.486 32.180 31.700 -0.010 0.000 0.783 74 G N 1.340 110.134 108.800 -0.011 0.000 2.213 74 G HA2 -0.184 3.779 3.960 0.004 0.000 0.236 74 G HA3 -0.184 3.779 3.960 0.004 0.000 0.236 74 G C 0.135 175.030 174.900 -0.009 0.000 0.991 74 G CA -0.244 44.850 45.100 -0.010 0.000 0.629 74 G HN 0.482 nan 8.290 nan 0.000 0.517 75 K N 0.249 120.642 120.400 -0.011 0.000 2.087 75 K HA 0.616 4.938 4.320 0.004 0.000 0.255 75 K C 0.322 176.917 176.600 -0.009 0.000 0.988 75 K CA -0.943 55.339 56.287 -0.010 0.000 0.915 75 K CB 1.351 33.844 32.500 -0.012 0.000 1.043 75 K HN 0.262 nan 8.250 nan 0.000 0.457 76 R N 1.203 121.700 120.500 -0.005 0.000 2.357 76 R HA 0.286 4.629 4.340 0.004 0.000 0.296 76 R C -0.220 176.079 176.300 -0.001 0.000 1.052 76 R CA -0.291 55.807 56.100 -0.002 0.000 0.988 76 R CB 0.169 30.470 30.300 0.002 0.000 1.025 76 R HN 0.598 nan 8.270 nan 0.000 0.469 77 I N 1.186 121.757 120.570 0.001 0.000 2.957 77 I HA 0.539 4.712 4.170 0.004 0.000 0.310 77 I C -1.533 174.594 176.117 0.016 0.000 1.063 77 I CA -1.283 60.021 61.300 0.006 0.000 1.033 77 I CB 1.516 39.517 38.000 0.001 0.000 1.230 77 I HN 0.440 nan 8.210 nan 0.000 0.447 78 L N 4.084 125.324 121.223 0.028 0.000 2.317 78 L HA 0.695 5.037 4.340 0.004 0.000 0.281 78 L C -0.799 176.099 176.870 0.047 0.000 1.024 78 L CA -0.511 54.353 54.840 0.040 0.000 0.810 78 L CB 1.735 43.825 42.059 0.051 0.000 1.240 78 L HN 0.540 nan 8.230 nan 0.000 0.427 79 V N 6.906 126.852 119.914 0.053 0.000 2.432 79 V HA 0.164 4.286 4.120 0.004 0.000 0.271 79 V C 1.063 177.204 176.094 0.079 0.000 1.046 79 V CA -0.148 62.192 62.300 0.066 0.000 0.945 79 V CB 0.994 32.870 31.823 0.089 0.000 0.992 79 V HN 0.808 nan 8.190 nan 0.000 0.471 80 L N 3.002 124.274 121.223 0.083 0.000 2.463 80 L HA 0.370 4.712 4.340 0.004 0.000 0.219 80 L C 0.737 177.661 176.870 0.090 0.000 1.088 80 L CA 0.508 55.415 54.840 0.112 0.000 0.849 80 L CB 0.113 42.275 42.059 0.170 0.000 1.012 80 L HN 0.669 nan 8.230 nan 0.000 0.468 81 N N -1.069 117.668 118.700 0.062 0.000 2.961 81 N HA 0.457 5.199 4.740 0.004 0.000 0.245 81 N C -0.458 175.070 175.510 0.030 0.000 1.404 81 N CA 0.751 53.818 53.050 0.029 0.000 0.880 81 N CB 2.036 40.533 38.487 0.017 0.000 1.461 81 N HN 0.121 nan 8.380 nan 0.000 0.510 82 G N -0.056 108.745 108.800 0.001 0.000 2.782 82 G HA2 -0.133 3.830 3.960 0.004 0.000 0.228 82 G HA3 -0.133 3.830 3.960 0.004 0.000 0.228 82 G C 0.834 175.722 174.900 -0.020 0.000 1.372 82 G CA 0.262 45.362 45.100 0.001 0.000 0.862 82 G HN 0.953 nan 8.290 nan 0.000 0.547 83 G N -1.503 107.244 108.800 -0.089 0.000 2.471 83 G HA2 0.083 4.046 3.960 0.004 0.000 0.219 83 G HA3 0.083 4.046 3.960 0.004 0.000 0.219 83 G C 1.212 175.941 174.900 -0.285 0.000 1.125 83 G CA 1.765 46.732 45.100 -0.222 0.000 0.775 83 G HN 0.661 nan 8.290 nan 0.000 0.548 84 Y N 1.087 121.386 120.300 -0.001 0.000 2.461 84 Y HA 0.199 4.752 4.550 0.004 0.000 0.277 84 Y C 1.630 177.534 175.900 0.007 0.000 1.182 84 Y CA -0.725 57.377 58.100 0.003 0.000 1.276 84 Y CB -0.097 38.366 38.460 0.004 0.000 1.087 84 Y HN 0.148 nan 8.280 nan 0.000 0.519 85 R N 0.106 120.668 120.500 0.103 0.000 2.638 85 R HA 0.249 4.592 4.340 0.004 0.000 0.268 85 R C 1.188 177.529 176.300 0.068 0.000 1.006 85 R CA 0.981 57.128 56.100 0.078 0.000 1.088 85 R CB -0.020 30.307 30.300 0.044 0.000 0.950 85 R HN 0.417 nan 8.270 nan 0.000 0.419 86 G N 1.641 110.481 108.800 0.067 0.000 2.241 86 G HA2 -0.310 3.653 3.960 0.004 0.000 0.244 86 G HA3 -0.310 3.653 3.960 0.004 0.000 0.244 86 G C -0.302 174.632 174.900 0.056 0.000 0.998 86 G CA 0.293 45.426 45.100 0.055 0.000 0.621 86 G HN 0.730 nan 8.290 nan 0.000 0.519 87 N N 1.112 119.855 118.700 0.073 0.000 2.483 87 N HA 0.519 5.262 4.740 0.004 0.000 0.269 87 N C 0.052 175.591 175.510 0.049 0.000 1.209 87 N CA -0.143 52.947 53.050 0.066 0.000 0.969 87 N CB 0.734 39.277 38.487 0.094 0.000 1.173 87 N HN 0.483 nan 8.380 nan 0.000 0.475 88 E N -0.394 119.826 120.200 0.034 0.000 2.250 88 E HA 0.633 4.985 4.350 0.004 0.000 0.269 88 E C -0.210 176.395 176.600 0.008 0.000 1.018 88 E CA -0.896 55.517 56.400 0.021 0.000 0.873 88 E CB 1.419 31.130 29.700 0.018 0.000 1.134 88 E HN 0.593 nan 8.360 nan 0.000 0.403 89 G N -0.013 108.785 108.800 -0.002 0.000 2.682 89 G HA2 0.414 4.377 3.960 0.004 0.000 0.290 89 G HA3 0.414 4.377 3.960 0.004 0.000 0.290 89 G C -1.226 173.664 174.900 -0.016 0.000 1.425 89 G CA -0.502 44.587 45.100 -0.019 0.000 0.807 89 G HN 0.320 nan 8.290 nan 0.000 0.482 90 T N 1.801 116.341 114.554 -0.022 0.000 2.771 90 T HA 0.393 4.746 4.350 0.004 0.000 0.281 90 T C -0.012 174.675 174.700 -0.021 0.000 0.982 90 T CA -0.448 61.641 62.100 -0.018 0.000 0.978 90 T CB 1.258 70.116 68.868 -0.016 0.000 0.930 90 T HN 0.413 nan 8.240 nan 0.000 0.447 91 L N 3.994 125.208 121.223 -0.016 0.000 2.418 91 L HA 0.242 4.585 4.340 0.004 0.000 0.274 91 L C 1.133 177.995 176.870 -0.012 0.000 1.135 91 L CA 0.559 55.391 54.840 -0.013 0.000 0.870 91 L CB 0.686 42.738 42.059 -0.012 0.000 1.154 91 L HN 0.897 nan 8.230 nan 0.000 0.462 92 E N 3.067 123.260 120.200 -0.011 0.000 2.132 92 E HA 0.047 4.400 4.350 0.004 0.000 0.193 92 E C -0.069 176.528 176.600 -0.004 0.000 0.951 92 E CA 0.491 56.884 56.400 -0.011 0.000 0.843 92 E CB 0.539 30.229 29.700 -0.016 0.000 0.807 92 E HN 0.805 nan 8.360 nan 0.000 0.467 93 S N -0.271 115.431 115.700 0.004 0.000 2.611 93 S HA 0.474 4.947 4.470 0.004 0.000 0.268 93 S C -0.651 173.971 174.600 0.037 0.000 1.156 93 S CA -1.007 57.199 58.200 0.011 0.000 0.817 93 S CB 1.063 64.264 63.200 0.002 0.000 1.122 93 S HN 0.304 nan 8.310 nan 0.000 0.466 94 I N -0.776 119.823 120.570 0.049 0.000 2.740 94 I HA 0.739 4.911 4.170 0.004 0.000 0.303 94 I C -1.132 175.013 176.117 0.047 0.000 1.044 94 I CA -0.796 60.566 61.300 0.104 0.000 1.064 94 I CB 2.203 40.310 38.000 0.178 0.000 1.249 94 I HN 0.635 nan 8.210 nan 0.000 0.433 95 N N 3.605 122.313 118.700 0.013 0.000 2.623 95 N HA 0.186 4.929 4.740 0.004 0.000 0.256 95 N C 0.426 175.850 175.510 -0.143 0.000 1.045 95 N CA -0.233 52.780 53.050 -0.063 0.000 0.863 95 N CB 1.115 39.551 38.487 -0.085 0.000 1.182 95 N HN 0.653 nan 8.380 nan 0.000 0.523 96 E N 1.644 121.786 120.200 -0.097 0.000 2.118 96 E HA -0.168 4.184 4.350 0.004 0.000 0.195 96 E C 1.156 177.502 176.600 -0.424 0.000 0.992 96 E CA 0.778 57.069 56.400 -0.182 0.000 0.804 96 E CB 0.291 29.930 29.700 -0.101 0.000 0.741 96 E HN 0.542 nan 8.360 nan 0.000 0.458 97 K N 0.541 120.771 120.400 -0.284 0.000 2.152 97 K HA -0.108 4.214 4.320 0.004 0.000 0.206 97 K C 1.524 177.953 176.600 -0.285 0.000 1.048 97 K CA 1.656 57.779 56.287 -0.272 0.000 0.933 97 K CB -0.038 32.377 32.500 -0.140 0.000 0.721 97 K HN 0.231 nan 8.250 nan 0.000 0.447 98 T N -3.106 111.298 114.554 -0.250 0.000 3.174 98 T HA 0.165 4.518 4.350 0.004 0.000 0.269 98 T C 0.334 174.968 174.700 -0.110 0.000 1.017 98 T CA -0.538 61.495 62.100 -0.112 0.000 0.899 98 T CB -0.617 68.201 68.868 -0.082 0.000 1.077 98 T HN 0.150 nan 8.240 nan 0.000 0.552 99 F N 2.275 121.974 119.950 -0.418 0.000 3.004 99 F HA -0.223 4.306 4.527 0.003 0.000 0.264 99 F C 0.810 175.898 175.800 -1.186 0.000 0.979 99 F CA 0.662 58.151 58.000 -0.852 0.000 0.896 99 F CB -2.448 36.319 39.000 -0.390 0.000 0.813 99 F HN 0.641 nan 8.300 nan 0.000 0.804 100 S N -1.145 114.006 115.700 -0.915 0.000 2.651 100 S HA 0.997 5.469 4.470 0.004 0.000 0.279 100 S C -0.571 173.937 174.600 -0.153 0.000 1.148 100 S CA -0.401 57.538 58.200 -0.434 0.000 0.837 100 S CB 2.506 65.595 63.200 -0.185 0.000 1.138 100 S HN 1.149 nan 8.310 nan 0.000 0.478 101 A N 0.477 123.311 122.820 0.023 0.000 2.515 101 A HA 0.856 5.178 4.320 0.004 0.000 0.296 101 A C -0.590 177.006 177.584 0.021 0.000 1.094 101 A CA -0.825 51.268 52.037 0.095 0.000 0.718 101 A CB 1.504 20.609 19.000 0.175 0.000 1.307 101 A HN 0.822 nan 8.150 nan 0.000 0.408 102 T N 1.781 116.342 114.554 0.011 0.000 2.794 102 T HA 0.609 4.962 4.350 0.004 0.000 0.280 102 T C -0.032 174.652 174.700 -0.027 0.000 0.987 102 T CA -0.012 62.076 62.100 -0.020 0.000 0.993 102 T CB 0.304 69.160 68.868 -0.020 0.000 0.939 102 T HN 0.765 nan 8.240 nan 0.000 0.449 103 I N -0.443 120.091 120.570 -0.059 0.000 3.002 103 I HA 0.873 5.045 4.170 0.004 0.000 0.310 103 I C -1.176 174.888 176.117 -0.087 0.000 1.087 103 I CA -1.403 59.857 61.300 -0.067 0.000 1.017 103 I CB 2.006 39.959 38.000 -0.078 0.000 1.226 103 I HN 0.215 nan 8.210 nan 0.000 0.443 104 V N 4.941 124.814 119.914 -0.069 0.000 2.384 104 V HA 0.366 4.488 4.120 0.004 0.000 0.287 104 V C 0.334 176.386 176.094 -0.070 0.000 1.020 104 V CA -0.664 61.596 62.300 -0.068 0.000 0.850 104 V CB 1.401 33.200 31.823 -0.040 0.000 0.987 104 V HN 0.448 nan 8.190 nan 0.000 0.436 105 I N 4.452 124.969 120.570 -0.087 0.000 2.618 105 I HA 0.153 4.326 4.170 0.004 0.000 0.284 105 I C 1.181 177.286 176.117 -0.020 0.000 1.146 105 I CA 0.524 61.789 61.300 -0.058 0.000 1.425 105 I CB 0.762 38.735 38.000 -0.046 0.000 1.383 105 I HN 0.712 nan 8.210 nan 0.000 0.562 106 E N 3.326 123.522 120.200 -0.006 0.000 2.526 106 E HA 0.084 4.437 4.350 0.004 0.000 0.208 106 E C 0.340 176.947 176.600 0.011 0.000 0.997 106 E CA 0.234 56.635 56.400 0.001 0.000 0.961 106 E CB 0.846 30.546 29.700 -0.001 0.000 1.030 106 E HN 0.780 nan 8.360 nan 0.000 0.483 107 T N -2.712 111.854 114.554 0.020 0.000 2.906 107 T HA 0.682 5.035 4.350 0.004 0.000 0.295 107 T C 0.590 175.311 174.700 0.035 0.000 1.075 107 T CA -0.286 61.830 62.100 0.026 0.000 1.005 107 T CB 2.680 71.565 68.868 0.028 0.000 1.136 107 T HN 0.161 nan 8.240 nan 0.000 0.498 108 G N 1.995 110.814 108.800 0.031 0.000 2.741 108 G HA2 -0.084 3.879 3.960 0.004 0.000 0.222 108 G HA3 -0.084 3.879 3.960 0.004 0.000 0.222 108 G C -1.981 172.939 174.900 0.034 0.000 1.364 108 G CA -0.242 44.878 45.100 0.034 0.000 0.866 108 G HN 0.762 nan 8.290 nan 0.000 0.555 109 P HA 0.075 nan 4.420 nan 0.000 0.223 109 P C 1.609 178.933 177.300 0.040 0.000 1.151 109 P CA 1.048 64.166 63.100 0.031 0.000 0.787 109 P CB 0.011 31.726 31.700 0.025 0.000 0.788 110 L N -1.054 120.205 121.223 0.060 0.000 2.653 110 L HA 0.184 4.526 4.340 0.004 0.000 0.231 110 L C 1.074 177.976 176.870 0.054 0.000 1.153 110 L CA -0.467 54.419 54.840 0.076 0.000 0.933 110 L CB -0.505 41.640 42.059 0.143 0.000 1.175 110 L HN -0.075 nan 8.230 nan 0.000 0.473 111 K N 1.302 121.724 120.400 0.038 0.000 2.504 111 K HA 0.050 4.373 4.320 0.004 0.000 0.278 111 K C 1.222 177.829 176.600 0.013 0.000 1.025 111 K CA 1.199 57.498 56.287 0.021 0.000 1.093 111 K CB 0.191 32.701 32.500 0.017 0.000 0.873 111 K HN 0.300 nan 8.250 nan 0.000 0.483 112 G N 3.311 112.112 108.800 0.001 0.000 2.213 112 G HA2 -0.298 3.665 3.960 0.004 0.000 0.236 112 G HA3 -0.298 3.665 3.960 0.004 0.000 0.236 112 G C 0.121 175.015 174.900 -0.010 0.000 0.991 112 G CA 0.169 45.267 45.100 -0.004 0.000 0.629 112 G HN 0.690 nan 8.290 nan 0.000 0.517 113 R N 1.101 121.596 120.500 -0.009 0.000 2.401 113 R HA 0.426 4.768 4.340 0.004 0.000 0.299 113 R C 0.537 176.802 176.300 -0.060 0.000 1.064 113 R CA -0.421 55.669 56.100 -0.016 0.000 1.000 113 R CB 0.253 30.560 30.300 0.013 0.000 0.973 113 R HN 0.335 nan 8.270 nan 0.000 0.438 114 R N 3.878 124.348 120.500 -0.050 0.000 2.234 114 R HA 0.212 4.555 4.340 0.004 0.000 0.324 114 R C -1.264 174.985 176.300 -0.085 0.000 1.054 114 R CA -0.397 55.665 56.100 -0.065 0.000 0.912 114 R CB 0.938 31.215 30.300 -0.038 0.000 1.030 114 R HN 0.350 nan 8.270 nan 0.000 0.455 115 V N 5.359 125.189 119.914 -0.140 0.000 2.350 115 V HA 0.222 4.344 4.120 0.004 0.000 0.285 115 V C -0.253 175.780 176.094 -0.102 0.000 1.014 115 V CA -0.663 61.533 62.300 -0.173 0.000 0.831 115 V CB 1.375 32.942 31.823 -0.427 0.000 1.000 115 V HN 0.834 nan 8.190 nan 0.000 0.433 116 E N 2.854 123.022 120.200 -0.052 0.000 2.277 116 E HA 0.552 4.905 4.350 0.004 0.000 0.274 116 E C 1.019 177.605 176.600 -0.024 0.000 1.022 116 E CA 0.154 56.534 56.400 -0.033 0.000 0.853 116 E CB 1.489 31.176 29.700 -0.021 0.000 1.086 116 E HN 0.965 nan 8.360 nan 0.000 0.397 117 G N 2.496 111.281 108.800 -0.026 0.000 2.137 117 G HA2 -0.288 3.675 3.960 0.004 0.000 0.237 117 G HA3 -0.288 3.675 3.960 0.004 0.000 0.237 117 G C 0.073 174.963 174.900 -0.017 0.000 1.002 117 G CA 0.012 45.096 45.100 -0.026 0.000 0.702 117 G HN 0.552 nan 8.290 nan 0.000 0.515 118 I N 0.980 121.542 120.570 -0.014 0.000 2.496 118 I HA 0.296 4.468 4.170 0.004 0.000 0.285 118 I C 0.936 177.056 176.117 0.005 0.000 1.080 118 I CA -0.584 60.719 61.300 0.005 0.000 1.404 118 I CB 0.454 38.452 38.000 -0.003 0.000 1.403 118 I HN 0.319 nan 8.210 nan 0.000 0.539 119 Q N 5.673 125.473 119.800 -0.001 0.000 2.364 119 Q HA -0.020 4.322 4.340 0.004 0.000 0.267 119 Q C 0.115 176.155 176.000 0.067 0.000 0.999 119 Q CA -0.117 55.675 55.803 -0.018 0.000 0.886 119 Q CB 0.570 29.287 28.738 -0.035 0.000 1.243 119 Q HN 0.615 nan 8.270 nan 0.000 0.415 120 Y N 1.689 121.984 120.300 -0.008 0.000 2.151 120 Y HA -0.301 4.251 4.550 0.004 0.000 0.284 120 Y C 2.214 178.035 175.900 -0.131 0.000 1.166 120 Y CA 1.872 59.950 58.100 -0.037 0.000 1.163 120 Y CB -0.560 37.911 38.460 0.018 0.000 0.974 120 Y HN 0.759 nan 8.280 nan 0.000 0.511 121 E N -0.572 119.618 120.200 -0.017 0.000 2.333 121 E HA -0.184 4.169 4.350 0.004 0.000 0.198 121 E C 0.575 176.999 176.600 -0.293 0.000 1.007 121 E CA 1.525 57.763 56.400 -0.270 0.000 0.845 121 E CB -0.235 29.290 29.700 -0.291 0.000 0.766 121 E HN 0.334 nan 8.360 nan 0.000 0.507 122 D N 1.004 121.335 120.400 -0.116 0.000 2.349 122 D HA 0.207 4.850 4.640 0.004 0.000 0.214 122 D C 0.736 177.029 176.300 -0.011 0.000 1.063 122 D CA 0.229 54.196 54.000 -0.055 0.000 0.847 122 D CB 0.345 41.141 40.800 -0.007 0.000 0.933 122 D HN 0.443 nan 8.370 nan 0.000 0.513 123 I N -3.734 116.824 120.570 -0.020 0.000 2.969 123 I HA 0.677 4.850 4.170 0.004 0.000 0.307 123 I C -0.748 175.363 176.117 -0.011 0.000 1.149 123 I CA -0.866 60.439 61.300 0.008 0.000 1.008 123 I CB 2.672 40.684 38.000 0.020 0.000 1.232 123 I HN -0.366 nan 8.210 nan 0.000 0.435 124 S N 1.906 117.615 115.700 0.015 0.000 2.550 124 S HA 0.351 4.823 4.470 0.004 0.000 0.270 124 S C -1.112 173.497 174.600 0.015 0.000 1.145 124 S CA -0.845 57.362 58.200 0.011 0.000 0.852 124 S CB 1.848 65.082 63.200 0.057 0.000 1.119 124 S HN 0.802 nan 8.310 nan 0.000 0.465 125 K N 2.768 123.169 120.400 0.001 0.000 2.511 125 K HA 0.128 4.450 4.320 0.004 0.000 0.280 125 K C -0.715 175.896 176.600 0.019 0.000 1.008 125 K CA 0.192 56.480 56.287 0.002 0.000 1.050 125 K CB 0.082 32.578 32.500 -0.007 0.000 0.889 125 K HN 0.552 nan 8.250 nan 0.000 0.484 126 L N 4.185 125.417 121.223 0.016 0.000 2.349 126 L HA 0.213 4.555 4.340 0.004 0.000 0.275 126 L C 0.673 177.552 176.870 0.016 0.000 1.115 126 L CA -0.398 54.454 54.840 0.020 0.000 0.820 126 L CB 1.294 43.364 42.059 0.018 0.000 1.135 126 L HN 0.843 nan 8.230 nan 0.000 0.445 127 A N 0.000 122.831 122.820 0.018 0.000 2.254 127 A HA 0.000 4.323 4.320 0.004 0.000 0.244 127 A CA 0.000 52.046 52.037 0.015 0.000 0.836 127 A CB 0.000 19.010 19.000 0.016 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486