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 3fzb_1_I DATA FIRST_RESID 4 DATA SEQUENCE MKHTELRAAV LDALEKXXTG ATFFDGRPAV FDEADFPAVA VYLTGAEYTG DATA SEQUENCE EELXSDTWQA ELHIEVFLPA QVPDSELDAW MESRIYPVMS DIPALSDLIT DATA SEQUENCE SMVASGYDYR RDDDXGLWSS ADLTYVITYE M 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.250 176.300 -0.083 0.000 1.140 4 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 4 M CB 0.000 32.507 32.600 -0.156 0.000 1.302 5 K N -0.872 119.455 120.400 -0.121 0.000 2.403 5 K HA 0.408 4.729 4.320 0.001 0.000 0.199 5 K C 1.553 178.147 176.600 -0.010 0.000 1.199 5 K CA 1.296 57.542 56.287 -0.069 0.000 0.924 5 K CB -0.345 32.126 32.500 -0.048 0.000 1.137 5 K HN 0.734 nan 8.250 nan 0.000 0.510 6 H N -0.488 118.494 119.070 -0.147 0.000 2.457 6 H HA -0.014 4.543 4.556 0.001 0.000 0.294 6 H C 0.913 176.184 175.328 -0.095 0.000 1.064 6 H CA 1.326 57.286 56.048 -0.147 0.000 1.330 6 H CB 0.432 30.135 29.762 -0.099 0.000 1.395 6 H HN 0.187 nan 8.280 nan 0.000 0.541 7 T N 0.571 115.155 114.554 0.050 0.000 2.777 7 T HA -0.113 4.237 4.350 0.001 0.000 0.266 7 T C 1.728 176.424 174.700 -0.007 0.000 1.040 7 T CA 1.149 63.259 62.100 0.017 0.000 1.141 7 T CB -0.028 68.839 68.868 -0.002 0.000 0.868 7 T HN 0.498 nan 8.240 nan 0.000 0.444 8 E N 0.944 121.130 120.200 -0.022 0.000 2.028 8 E HA -0.026 4.325 4.350 0.001 0.000 0.191 8 E C 2.282 178.851 176.600 -0.051 0.000 0.988 8 E CA 0.725 57.104 56.400 -0.035 0.000 0.799 8 E CB -0.364 29.314 29.700 -0.038 0.000 0.755 8 E HN 0.338 nan 8.360 nan 0.000 0.447 9 L N 0.967 122.141 121.223 -0.082 0.000 1.963 9 L HA -0.295 4.046 4.340 0.001 0.000 0.220 9 L C 2.767 179.587 176.870 -0.083 0.000 1.076 9 L CA 1.684 56.449 54.840 -0.126 0.000 0.772 9 L CB -0.407 41.511 42.059 -0.236 0.000 0.892 9 L HN 0.099 nan 8.230 nan 0.000 0.435 10 R N -0.691 119.777 120.500 -0.054 0.000 2.096 10 R HA -0.221 4.119 4.340 0.001 0.000 0.240 10 R C 2.315 178.614 176.300 -0.001 0.000 1.139 10 R CA 1.489 57.583 56.100 -0.009 0.000 0.952 10 R CB -0.663 29.655 30.300 0.031 0.000 0.854 10 R HN 0.468 nan 8.270 nan 0.000 0.436 11 A N 1.432 124.245 122.820 -0.011 0.000 1.859 11 A HA -0.221 4.100 4.320 0.001 0.000 0.217 11 A C 2.441 180.007 177.584 -0.031 0.000 1.198 11 A CA 2.028 54.054 52.037 -0.018 0.000 0.629 11 A CB -1.002 17.984 19.000 -0.024 0.000 0.830 11 A HN 0.439 nan 8.150 nan 0.000 0.446 12 A N -0.739 122.058 122.820 -0.038 0.000 1.896 12 A HA -0.190 4.131 4.320 0.001 0.000 0.220 12 A C 2.267 179.827 177.584 -0.040 0.000 1.206 12 A CA 2.548 54.559 52.037 -0.043 0.000 0.647 12 A CB -1.275 17.695 19.000 -0.051 0.000 0.828 12 A HN 0.612 nan 8.150 nan 0.000 0.455 13 V N -0.241 119.654 119.914 -0.033 0.000 2.427 13 V HA -0.219 3.902 4.120 0.001 0.000 0.248 13 V C 2.541 178.637 176.094 0.003 0.000 1.051 13 V CA 1.811 64.102 62.300 -0.015 0.000 1.048 13 V CB -0.726 31.093 31.823 -0.007 0.000 0.666 13 V HN 0.556 nan 8.190 nan 0.000 0.456 14 L N -0.174 121.050 121.223 0.001 0.000 2.046 14 L HA -0.178 4.163 4.340 0.001 0.000 0.208 14 L C 2.296 179.075 176.870 -0.151 0.000 1.077 14 L CA 1.524 56.343 54.840 -0.034 0.000 0.747 14 L CB -0.659 41.396 42.059 -0.006 0.000 0.896 14 L HN 0.330 nan 8.230 nan 0.000 0.432 15 D N -0.073 120.263 120.400 -0.105 0.000 2.219 15 D HA -0.097 4.543 4.640 0.001 0.000 0.205 15 D C 2.153 178.389 176.300 -0.106 0.000 0.970 15 D CA 1.216 55.145 54.000 -0.117 0.000 0.851 15 D CB 0.080 40.834 40.800 -0.077 0.000 0.943 15 D HN 0.309 nan 8.370 nan 0.000 0.488 16 A N 0.528 123.304 122.820 -0.073 0.000 1.872 16 A HA -0.045 4.276 4.320 0.001 0.000 0.214 16 A C 2.200 179.761 177.584 -0.038 0.000 1.187 16 A CA 0.687 52.699 52.037 -0.043 0.000 0.614 16 A CB -0.606 18.382 19.000 -0.019 0.000 0.826 16 A HN 0.206 nan 8.150 nan 0.000 0.442 17 L N -0.697 120.503 121.223 -0.039 0.000 2.478 17 L HA -0.007 4.334 4.340 0.001 0.000 0.223 17 L C 2.933 179.684 176.870 -0.199 0.000 1.140 17 L CA 0.808 55.659 54.840 0.018 0.000 0.842 17 L CB -0.870 41.345 42.059 0.260 0.000 0.953 17 L HN 0.628 nan 8.230 nan 0.000 0.452 18 E N 1.900 121.888 120.200 -0.354 0.000 2.031 18 E HA -0.176 4.175 4.350 0.001 0.000 0.193 18 E C 1.236 177.731 176.600 -0.176 0.000 0.994 18 E CA 1.163 57.311 56.400 -0.419 0.000 0.800 18 E CB -0.388 29.128 29.700 -0.306 0.000 0.752 18 E HN 0.544 nan 8.360 nan 0.000 0.447 23 G N 2.637 111.553 108.800 0.193 0.000 3.084 23 G HA2 0.520 4.481 3.960 0.001 0.000 0.254 23 G HA3 0.520 4.481 3.960 0.001 0.000 0.254 23 G C 0.504 175.538 174.900 0.224 0.000 0.834 23 G CA 0.252 45.469 45.100 0.195 0.000 1.999 23 G HN 1.003 nan 8.290 nan 0.000 0.611 24 A N 0.516 123.490 122.820 0.256 0.000 2.313 24 A HA 0.861 5.182 4.320 0.001 0.000 0.323 24 A C 0.166 177.732 177.584 -0.031 0.000 1.133 24 A CA -0.546 51.531 52.037 0.065 0.000 0.847 24 A CB 1.353 20.310 19.000 -0.072 0.000 1.308 24 A HN 0.192 nan 8.150 nan 0.000 0.475 25 T N 1.678 116.153 114.554 -0.132 0.000 2.743 25 T HA 0.524 4.875 4.350 0.001 0.000 0.292 25 T C -0.882 173.728 174.700 -0.150 0.000 0.972 25 T CA 0.356 62.416 62.100 -0.066 0.000 0.967 25 T CB -0.458 68.394 68.868 -0.027 0.000 0.926 25 T HN 0.299 nan 8.240 nan 0.000 0.459 26 F N 2.747 122.685 119.950 -0.020 0.000 2.379 26 F HA 0.627 5.155 4.527 0.001 0.000 0.332 26 F C -0.052 175.684 175.800 -0.107 0.000 1.096 26 F CA -1.219 56.820 58.000 0.065 0.000 1.105 26 F CB 0.749 39.779 39.000 0.049 0.000 1.189 26 F HN 0.423 nan 8.300 nan 0.000 0.515 27 F N 0.602 120.645 119.950 0.156 0.000 2.539 27 F HA 0.217 4.745 4.527 0.002 0.000 0.318 27 F C -0.287 175.570 175.800 0.095 0.000 1.135 27 F CA -1.382 56.657 58.000 0.066 0.000 0.915 27 F CB 1.498 40.476 39.000 -0.035 0.000 1.176 27 F HN 0.313 nan 8.300 nan 0.000 0.440 28 D N 2.822 123.347 120.400 0.208 0.000 2.483 28 D HA 0.482 5.123 4.640 0.001 0.000 0.220 28 D C 0.210 176.593 176.300 0.138 0.000 1.173 28 D CA 0.619 54.712 54.000 0.155 0.000 0.964 28 D CB -0.066 40.785 40.800 0.085 0.000 1.046 28 D HN 0.909 nan 8.370 nan 0.000 0.517 29 G N 2.892 111.793 108.800 0.169 0.000 3.233 29 G HA2 -0.167 3.794 3.960 0.001 0.000 0.686 29 G HA3 -0.167 3.794 3.960 0.001 0.000 0.686 29 G C -0.262 174.573 174.900 -0.108 0.000 1.153 29 G CA -0.917 44.233 45.100 0.083 0.000 0.853 29 G HN 0.625 nan 8.290 nan 0.000 0.582 30 R N 2.503 122.723 120.500 -0.466 0.000 2.584 30 R HA 0.181 4.522 4.340 0.001 0.000 0.315 30 R C -1.399 174.583 176.300 -0.530 0.000 0.863 30 R CA 0.021 55.696 56.100 -0.710 0.000 1.139 30 R CB -0.055 29.542 30.300 -1.172 0.000 0.880 30 R HN 0.417 nan 8.270 nan 0.000 0.413 31 P HA 0.036 nan 4.420 nan 0.000 0.271 31 P C -0.705 176.115 177.300 -0.801 0.000 1.244 31 P CA -0.005 62.584 63.100 -0.851 0.000 0.793 31 P CB 1.079 31.817 31.700 -1.604 0.000 0.984 32 A N 0.390 122.804 122.820 -0.675 0.000 2.080 32 A HA 0.517 4.838 4.320 0.001 0.000 0.211 32 A C 0.808 178.061 177.584 -0.550 0.000 1.708 32 A CA 1.030 52.780 52.037 -0.479 0.000 0.825 32 A CB -0.890 17.944 19.000 -0.277 0.000 1.261 32 A HN 0.481 nan 8.150 nan 0.000 0.573 33 V N -0.708 118.917 119.914 -0.482 0.000 2.713 33 V HA 0.701 4.822 4.120 0.001 0.000 0.307 33 V C -0.994 174.789 176.094 -0.520 0.000 1.052 33 V CA -0.766 61.320 62.300 -0.357 0.000 0.967 33 V CB 0.936 32.664 31.823 -0.159 0.000 1.019 33 V HN 0.242 nan 8.190 nan 0.000 0.459 34 F N 1.236 121.076 119.950 -0.184 0.000 2.493 34 F HA 0.570 5.098 4.527 0.002 0.000 0.329 34 F C 0.428 176.109 175.800 -0.199 0.000 1.126 34 F CA -0.978 56.841 58.000 -0.302 0.000 0.937 34 F CB 1.753 40.524 39.000 -0.382 0.000 1.146 34 F HN 0.674 nan 8.300 nan 0.000 0.442 35 D N 2.267 122.670 120.400 0.005 0.000 2.412 35 D HA 0.281 4.922 4.640 0.001 0.000 0.224 35 D C 0.953 177.168 176.300 -0.143 0.000 1.093 35 D CA -0.344 53.642 54.000 -0.023 0.000 0.850 35 D CB 0.098 40.892 40.800 -0.011 0.000 1.046 35 D HN 0.779 nan 8.370 nan 0.000 0.507 36 E N 0.626 120.794 120.200 -0.053 0.000 2.433 36 E HA -0.294 4.056 4.350 0.001 0.000 0.209 36 E C 2.095 178.678 176.600 -0.028 0.000 1.065 36 E CA 1.335 57.748 56.400 0.022 0.000 0.863 36 E CB -0.267 29.586 29.700 0.256 0.000 0.772 36 E HN 0.543 nan 8.360 nan 0.000 0.524 37 A N 1.979 124.762 122.820 -0.062 0.000 1.969 37 A HA -0.186 4.135 4.320 0.001 0.000 0.218 37 A C 1.770 179.300 177.584 -0.089 0.000 1.169 37 A CA 1.435 53.452 52.037 -0.034 0.000 0.635 37 A CB -0.184 18.803 19.000 -0.022 0.000 0.810 37 A HN 0.162 nan 8.150 nan 0.000 0.445 38 D N -0.735 119.534 120.400 -0.218 0.000 2.309 38 D HA -0.062 4.579 4.640 0.001 0.000 0.212 38 D C -0.339 175.769 176.300 -0.320 0.000 0.968 38 D CA 0.613 54.470 54.000 -0.239 0.000 0.882 38 D CB -0.207 40.486 40.800 -0.179 0.000 0.918 38 D HN 0.385 nan 8.370 nan 0.000 0.503 39 F N 1.088 120.953 119.950 -0.143 0.000 2.438 39 F HA 0.267 4.795 4.527 0.001 0.000 0.356 39 F C -1.667 174.069 175.800 -0.108 0.000 1.099 39 F CA -2.702 55.177 58.000 -0.202 0.000 1.185 39 F CB 0.063 38.942 39.000 -0.202 0.000 1.115 39 F HN -0.322 nan 8.300 nan 0.000 0.526 40 P HA 0.240 nan 4.420 nan 0.000 0.266 40 P C -0.945 176.252 177.300 -0.172 0.000 1.215 40 P CA -0.014 63.016 63.100 -0.116 0.000 0.763 40 P CB 0.644 32.239 31.700 -0.175 0.000 0.806 41 A N 3.420 126.130 122.820 -0.183 0.000 2.305 41 A HA 0.593 4.914 4.320 0.001 0.000 0.322 41 A C -0.648 176.856 177.584 -0.134 0.000 1.187 41 A CA -0.502 51.439 52.037 -0.160 0.000 0.825 41 A CB 0.885 19.649 19.000 -0.393 0.000 1.164 41 A HN 0.372 nan 8.150 nan 0.000 0.498 42 V N 1.728 121.555 119.914 -0.146 0.000 2.483 42 V HA 0.672 4.793 4.120 0.001 0.000 0.297 42 V C 0.176 176.361 176.094 0.151 0.000 1.027 42 V CA -0.186 62.046 62.300 -0.113 0.000 0.855 42 V CB 1.446 33.020 31.823 -0.416 0.000 0.995 42 V HN 1.249 nan 8.190 nan 0.000 0.424 43 A N 4.848 127.837 122.820 0.282 0.000 2.342 43 A HA 0.923 5.243 4.320 0.001 0.000 0.323 43 A C -1.022 176.809 177.584 0.411 0.000 1.125 43 A CA -0.576 51.676 52.037 0.357 0.000 0.785 43 A CB 1.804 20.983 19.000 0.298 0.000 1.221 43 A HN 0.680 nan 8.150 nan 0.000 0.463 44 V N 3.416 123.570 119.914 0.401 0.000 2.483 44 V HA 0.658 4.779 4.120 0.001 0.000 0.297 44 V C -0.733 175.587 176.094 0.377 0.000 1.027 44 V CA -0.312 62.181 62.300 0.322 0.000 0.855 44 V CB 0.403 32.358 31.823 0.220 0.000 0.995 44 V HN 1.006 nan 8.190 nan 0.000 0.424 45 Y N 3.337 123.705 120.300 0.114 0.000 2.840 45 Y HA 0.874 5.425 4.550 0.001 0.000 0.324 45 Y C -1.615 174.344 175.900 0.097 0.000 1.378 45 Y CA -1.654 56.489 58.100 0.071 0.000 1.077 45 Y CB 1.628 40.106 38.460 0.030 0.000 1.361 45 Y HN 0.351 nan 8.280 nan 0.000 0.459 46 L N 1.684 122.986 121.223 0.132 0.000 2.370 46 L HA 0.813 5.154 4.340 0.001 0.000 0.266 46 L C -0.807 176.165 176.870 0.170 0.000 1.002 46 L CA -0.870 54.004 54.840 0.057 0.000 0.818 46 L CB 2.651 44.662 42.059 -0.080 0.000 1.325 46 L HN 0.961 nan 8.230 nan 0.000 0.418 47 T N -2.848 111.824 114.554 0.198 0.000 2.906 47 T HA 0.592 4.943 4.350 0.001 0.000 0.295 47 T C 0.603 175.417 174.700 0.190 0.000 1.075 47 T CA -0.127 62.096 62.100 0.206 0.000 1.005 47 T CB 1.823 70.832 68.868 0.234 0.000 1.136 47 T HN 1.007 nan 8.240 nan 0.000 0.498 48 G N 0.578 109.484 108.800 0.177 0.000 2.283 48 G HA2 0.077 4.038 3.960 0.001 0.000 0.280 48 G HA3 0.077 4.038 3.960 0.001 0.000 0.280 48 G C 0.438 175.465 174.900 0.212 0.000 1.029 48 G CA 0.085 45.288 45.100 0.171 0.000 0.840 48 G HN 1.579 nan 8.290 nan 0.000 0.505 49 A N 0.032 123.012 122.820 0.267 0.000 2.511 49 A HA 0.583 4.904 4.320 0.001 0.000 0.242 49 A C 0.643 178.524 177.584 0.495 0.000 1.069 49 A CA 0.988 53.276 52.037 0.420 0.000 0.763 49 A CB 0.243 19.518 19.000 0.458 0.000 1.001 49 A HN 1.643 nan 8.150 nan 0.000 0.498 50 E N 1.852 122.354 120.200 0.502 0.000 2.381 50 E HA 0.303 4.654 4.350 0.001 0.000 0.286 50 E C -1.507 174.832 176.600 -0.434 0.000 0.960 50 E CA -0.837 55.618 56.400 0.091 0.000 0.793 50 E CB 0.434 30.158 29.700 0.041 0.000 1.225 50 E HN 0.537 nan 8.360 nan 0.000 0.420 51 Y N 2.494 122.027 120.300 -1.279 0.000 2.578 51 Y HA 0.155 4.705 4.550 0.001 0.000 0.339 51 Y C 0.957 176.462 175.900 -0.657 0.000 1.231 51 Y CA 1.485 58.704 58.100 -1.468 0.000 1.461 51 Y CB 1.179 38.959 38.460 -1.134 0.000 1.323 51 Y HN 0.744 nan 8.280 nan 0.000 0.590 52 T N 1.386 115.223 114.554 -1.195 0.000 3.209 52 T HA 0.591 4.942 4.350 0.001 0.000 0.295 52 T C 0.301 174.501 174.700 -0.833 0.000 0.977 52 T CA 0.087 61.723 62.100 -0.773 0.000 0.922 52 T CB -0.611 68.004 68.868 -0.421 0.000 1.152 52 T HN 1.412 nan 8.240 nan 0.000 0.527 53 G N -0.040 107.861 108.800 -1.498 0.000 2.408 53 G HA2 0.394 4.355 3.960 0.001 0.000 0.682 53 G HA3 0.394 4.355 3.960 0.001 0.000 0.682 53 G C -0.872 173.812 174.900 -0.360 0.000 1.303 53 G CA -0.248 44.410 45.100 -0.736 0.000 0.966 53 G HN 0.784 nan 8.290 nan 0.000 0.560 54 E N -0.942 119.211 120.200 -0.078 0.000 2.109 54 E HA 0.772 5.122 4.350 0.001 0.000 0.278 54 E C 0.702 177.298 176.600 -0.006 0.000 0.954 54 E CA 0.878 57.295 56.400 0.029 0.000 0.779 54 E CB 0.872 30.622 29.700 0.083 0.000 1.093 54 E HN 1.971 nan 8.360 nan 0.000 0.401 55 E N 0.525 120.727 120.200 0.004 0.000 2.415 55 E HA 0.556 4.907 4.350 0.001 0.000 0.197 55 E C 0.989 177.599 176.600 0.017 0.000 1.007 55 E CA 1.387 57.787 56.400 0.000 0.000 0.890 55 E CB -0.164 29.536 29.700 -0.000 0.000 0.891 55 E HN 2.213 nan 8.360 nan 0.000 0.496 59 D N 1.716 122.226 120.400 0.184 0.000 2.427 59 D HA 0.846 5.486 4.640 0.001 0.000 0.226 59 D C 0.380 176.868 176.300 0.314 0.000 1.076 59 D CA 0.189 54.373 54.000 0.306 0.000 0.849 59 D CB 0.710 41.762 40.800 0.419 0.000 1.052 59 D HN 1.267 nan 8.370 nan 0.000 0.515 60 T N 0.132 114.743 114.554 0.096 0.000 2.913 60 T HA 0.541 4.892 4.350 0.001 0.000 0.297 60 T C -0.394 174.237 174.700 -0.115 0.000 1.029 60 T CA 0.104 62.192 62.100 -0.020 0.000 1.104 60 T CB 0.231 69.011 68.868 -0.147 0.000 0.964 60 T HN 0.576 nan 8.240 nan 0.000 0.532 61 W N -0.007 121.094 121.300 -0.333 0.000 3.167 61 W HA 0.569 5.229 4.660 0.001 0.000 0.324 61 W C -0.373 175.879 176.519 -0.446 0.000 1.230 61 W CA -0.482 56.621 57.345 -0.403 0.000 1.184 61 W CB 2.150 31.231 29.460 -0.632 0.000 1.414 61 W HN 0.832 nan 8.180 nan 0.000 0.551 62 Q N 1.784 121.603 119.800 0.032 0.000 2.347 62 Q HA 0.825 5.166 4.340 0.001 0.000 0.271 62 Q C -1.158 174.994 176.000 0.252 0.000 1.064 62 Q CA -0.502 55.361 55.803 0.101 0.000 0.800 62 Q CB 2.215 30.975 28.738 0.038 0.000 1.304 62 Q HN 0.586 nan 8.270 nan 0.000 0.438 63 A N 2.915 125.923 122.820 0.313 0.000 2.564 63 A HA 0.670 4.991 4.320 0.001 0.000 0.288 63 A C -1.670 176.012 177.584 0.163 0.000 1.164 63 A CA -0.684 51.514 52.037 0.268 0.000 0.712 63 A CB 1.999 21.184 19.000 0.308 0.000 1.303 63 A HN 0.734 nan 8.150 nan 0.000 0.418 64 E N 0.066 120.336 120.200 0.116 0.000 2.129 64 E HA 0.507 4.857 4.350 0.001 0.000 0.268 64 E C -1.529 175.061 176.600 -0.015 0.000 0.900 64 E CA -0.493 55.930 56.400 0.038 0.000 0.755 64 E CB 1.278 31.011 29.700 0.055 0.000 1.117 64 E HN 0.561 nan 8.360 nan 0.000 0.410 65 L N 5.868 127.050 121.223 -0.069 0.000 2.265 65 L HA 0.343 4.684 4.340 0.001 0.000 0.288 65 L C -1.137 175.603 176.870 -0.217 0.000 1.058 65 L CA -0.124 54.660 54.840 -0.094 0.000 0.809 65 L CB 0.561 42.588 42.059 -0.053 0.000 1.179 65 L HN 0.648 nan 8.230 nan 0.000 0.429 66 H N 5.645 124.513 119.070 -0.338 0.000 2.499 66 H HA 0.559 5.116 4.556 0.002 0.000 0.340 66 H C -0.983 174.203 175.328 -0.236 0.000 1.148 66 H CA -0.541 55.237 56.048 -0.451 0.000 1.215 66 H CB 2.229 31.232 29.762 -1.265 0.000 1.529 66 H HN 0.471 nan 8.280 nan 0.000 0.510 67 I N 1.929 122.507 120.570 0.013 0.000 2.576 67 I HA 0.061 4.231 4.170 0.001 0.000 0.279 67 I C -0.250 175.880 176.117 0.022 0.000 1.114 67 I CA -0.087 61.260 61.300 0.079 0.000 1.076 67 I CB 1.738 39.793 38.000 0.092 0.000 1.212 67 I HN 0.513 nan 8.210 nan 0.000 0.472 68 E N 5.494 125.737 120.200 0.072 0.000 2.158 68 E HA 0.685 5.036 4.350 0.001 0.000 0.271 68 E C -0.988 175.464 176.600 -0.246 0.000 0.911 68 E CA -0.877 55.435 56.400 -0.146 0.000 0.767 68 E CB 2.023 31.644 29.700 -0.132 0.000 1.120 68 E HN 0.410 nan 8.360 nan 0.000 0.405 69 V N 2.245 121.916 119.914 -0.405 0.000 2.394 69 V HA 0.586 4.706 4.120 0.001 0.000 0.282 69 V C -1.001 174.770 176.094 -0.537 0.000 1.031 69 V CA -0.567 61.486 62.300 -0.413 0.000 0.881 69 V CB 0.316 31.863 31.823 -0.461 0.000 0.982 69 V HN 0.483 nan 8.190 nan 0.000 0.451 70 F N 4.996 124.720 119.950 -0.377 0.000 2.469 70 F HA 0.776 5.303 4.527 0.001 0.000 0.332 70 F C 0.020 175.608 175.800 -0.352 0.000 1.103 70 F CA -0.816 56.986 58.000 -0.330 0.000 0.979 70 F CB 1.805 40.519 39.000 -0.477 0.000 1.137 70 F HN 0.396 nan 8.300 nan 0.000 0.463 71 L N 4.724 125.821 121.223 -0.210 0.000 2.362 71 L HA 0.541 4.881 4.340 0.001 0.000 0.271 71 L C -2.341 174.089 176.870 -0.733 0.000 1.002 71 L CA -2.293 52.318 54.840 -0.382 0.000 0.818 71 L CB 2.569 44.476 42.059 -0.252 0.000 1.298 71 L HN 0.348 nan 8.230 nan 0.000 0.420 72 P HA 0.134 nan 4.420 nan 0.000 0.268 72 P C 0.081 177.123 177.300 -0.429 0.000 1.204 72 P CA 0.551 63.014 63.100 -1.062 0.000 0.768 72 P CB 1.355 32.711 31.700 -0.574 0.000 0.842 73 A N 2.156 124.798 122.820 -0.297 0.000 5.691 73 A HA -0.058 4.263 4.320 0.001 0.000 0.271 73 A C 0.468 177.979 177.584 -0.122 0.000 2.133 73 A CA 1.355 53.307 52.037 -0.142 0.000 0.713 73 A CB -2.505 16.435 19.000 -0.099 0.000 1.115 73 A HN 0.871 nan 8.150 nan 0.000 0.356 74 Q N -1.698 118.049 119.800 -0.089 0.000 2.456 74 Q HA 0.767 5.107 4.340 0.001 0.000 0.252 74 Q C -0.075 175.895 176.000 -0.051 0.000 1.042 74 Q CA 0.704 56.464 55.803 -0.072 0.000 0.766 74 Q CB 0.277 28.976 28.738 -0.065 0.000 1.196 74 Q HN 2.553 nan 8.270 nan 0.000 0.504 75 V N 1.628 121.516 119.914 -0.044 0.000 2.713 75 V HA 0.911 5.032 4.120 0.001 0.000 0.307 75 V C -1.969 174.128 176.094 0.006 0.000 1.052 75 V CA -2.581 59.708 62.300 -0.020 0.000 0.967 75 V CB 1.548 33.356 31.823 -0.024 0.000 1.019 75 V HN 0.724 nan 8.190 nan 0.000 0.459 76 P HA 0.162 nan 4.420 nan 0.000 0.276 76 P C -0.311 177.031 177.300 0.071 0.000 1.253 76 P CA 0.022 63.141 63.100 0.031 0.000 0.766 76 P CB 1.118 32.833 31.700 0.026 0.000 0.845 77 D N 2.035 122.489 120.400 0.089 0.000 2.345 77 D HA -0.202 4.439 4.640 0.001 0.000 0.190 77 D C 1.854 178.303 176.300 0.247 0.000 1.024 77 D CA 1.745 55.870 54.000 0.209 0.000 0.893 77 D CB -0.535 40.326 40.800 0.102 0.000 0.907 77 D HN 0.331 nan 8.370 nan 0.000 0.452 78 S N -0.117 115.676 115.700 0.154 0.000 2.365 78 S HA -0.233 4.238 4.470 0.001 0.000 0.225 78 S C 1.841 176.535 174.600 0.155 0.000 1.039 78 S CA 1.408 59.698 58.200 0.150 0.000 1.033 78 S CB -0.257 62.998 63.200 0.092 0.000 0.887 78 S HN 0.415 nan 8.310 nan 0.000 0.447 79 E N 0.692 120.968 120.200 0.128 0.000 2.097 79 E HA -0.201 4.149 4.350 0.001 0.000 0.196 79 E C 1.963 178.671 176.600 0.180 0.000 1.000 79 E CA 1.124 57.607 56.400 0.138 0.000 0.804 79 E CB -0.191 29.571 29.700 0.103 0.000 0.740 79 E HN 0.448 nan 8.360 nan 0.000 0.454 80 L N 0.829 122.145 121.223 0.156 0.000 2.017 80 L HA -0.221 4.119 4.340 0.001 0.000 0.208 80 L C 2.293 179.280 176.870 0.196 0.000 1.073 80 L CA 1.356 56.274 54.840 0.129 0.000 0.745 80 L CB -0.454 41.650 42.059 0.075 0.000 0.894 80 L HN 0.149 nan 8.230 nan 0.000 0.432 81 D N 0.221 120.768 120.400 0.245 0.000 2.104 81 D HA -0.188 4.453 4.640 0.001 0.000 0.194 81 D C 2.216 178.649 176.300 0.222 0.000 0.994 81 D CA 1.565 55.727 54.000 0.269 0.000 0.830 81 D CB -0.170 40.789 40.800 0.265 0.000 0.959 81 D HN 0.328 nan 8.370 nan 0.000 0.452 82 A N 0.529 123.466 122.820 0.195 0.000 1.873 82 A HA -0.220 4.101 4.320 0.001 0.000 0.218 82 A C 2.243 179.928 177.584 0.169 0.000 1.193 82 A CA 1.790 53.921 52.037 0.156 0.000 0.629 82 A CB -1.411 17.669 19.000 0.133 0.000 0.826 82 A HN 0.367 nan 8.150 nan 0.000 0.447 83 W N -0.554 120.770 121.300 0.041 0.000 2.317 83 W HA -0.254 4.407 4.660 0.002 0.000 0.318 83 W C 2.390 178.915 176.519 0.010 0.000 1.227 83 W CA 2.627 59.985 57.345 0.022 0.000 1.269 83 W CB -0.316 29.145 29.460 0.002 0.000 1.155 83 W HN 0.399 nan 8.180 nan 0.000 0.484 84 M N 1.218 121.025 119.600 0.345 0.000 2.082 84 M HA -0.192 4.288 4.480 0.001 0.000 0.258 84 M C 2.222 178.549 176.300 0.044 0.000 1.069 84 M CA 2.907 58.291 55.300 0.139 0.000 1.102 84 M CB -1.186 31.453 32.600 0.065 0.000 1.336 84 M HN 0.165 nan 8.290 nan 0.000 0.404 85 E N -0.844 119.452 120.200 0.160 0.000 2.150 85 E HA -0.141 4.210 4.350 0.001 0.000 0.193 85 E C 2.006 178.698 176.600 0.152 0.000 0.985 85 E CA 1.766 58.323 56.400 0.263 0.000 0.814 85 E CB -1.329 28.499 29.700 0.214 0.000 0.752 85 E HN 0.843 nan 8.360 nan 0.000 0.466 86 S N -0.488 115.230 115.700 0.029 0.000 2.421 86 S HA 0.004 4.475 4.470 0.001 0.000 0.224 86 S C 2.078 176.602 174.600 -0.127 0.000 1.035 86 S CA 0.779 58.940 58.200 -0.066 0.000 0.953 86 S CB 0.058 63.164 63.200 -0.158 0.000 0.810 86 S HN 0.570 nan 8.310 nan 0.000 0.497 87 R N -0.238 120.136 120.500 -0.211 0.000 2.279 87 R HA 0.400 4.741 4.340 0.001 0.000 0.195 87 R C 1.467 177.778 176.300 0.019 0.000 0.905 87 R CA 0.126 56.099 56.100 -0.213 0.000 1.044 87 R CB 0.024 29.911 30.300 -0.688 0.000 1.056 87 R HN 0.357 nan 8.270 nan 0.000 0.535 88 I N -0.040 120.574 120.570 0.073 0.000 2.681 88 I HA -0.043 4.127 4.170 0.001 0.000 0.247 88 I C 1.984 178.166 176.117 0.109 0.000 1.091 88 I CA 0.912 62.268 61.300 0.093 0.000 1.442 88 I CB -1.161 36.863 38.000 0.039 0.000 1.219 88 I HN -0.055 nan 8.210 nan 0.000 0.451 89 Y N 1.568 121.949 120.300 0.134 0.000 2.069 89 Y HA -0.172 4.379 4.550 0.001 0.000 0.278 89 Y C -0.064 175.886 175.900 0.084 0.000 1.175 89 Y CA 1.797 59.968 58.100 0.120 0.000 1.134 89 Y CB -2.540 35.978 38.460 0.097 0.000 0.965 89 Y HN 0.180 nan 8.280 nan 0.000 0.498 90 P HA -0.221 nan 4.420 nan 0.000 0.216 90 P C 1.919 179.282 177.300 0.105 0.000 1.167 90 P CA 2.437 65.613 63.100 0.126 0.000 0.914 90 P CB -0.114 31.634 31.700 0.079 0.000 0.793 91 V N -1.469 118.505 119.914 0.101 0.000 2.490 91 V HA -0.242 3.879 4.120 0.001 0.000 0.250 91 V C 2.339 178.479 176.094 0.076 0.000 1.061 91 V CA 1.636 63.983 62.300 0.078 0.000 1.064 91 V CB -1.128 30.746 31.823 0.085 0.000 0.670 91 V HN 0.109 nan 8.190 nan 0.000 0.461 92 M N 0.328 120.001 119.600 0.122 0.000 2.254 92 M HA -0.054 4.427 4.480 0.001 0.000 0.265 92 M C 2.630 178.980 176.300 0.083 0.000 1.066 92 M CA 1.803 57.166 55.300 0.105 0.000 1.123 92 M CB -1.691 31.055 32.600 0.244 0.000 1.388 92 M HN 0.538 nan 8.290 nan 0.000 0.425 93 S N 0.582 116.348 115.700 0.111 0.000 2.380 93 S HA -0.086 4.384 4.470 0.001 0.000 0.229 93 S C 0.950 175.571 174.600 0.034 0.000 1.043 93 S CA 2.156 60.400 58.200 0.074 0.000 1.038 93 S CB -1.102 62.136 63.200 0.062 0.000 0.872 93 S HN 0.610 nan 8.310 nan 0.000 0.456 94 D N -0.297 120.117 120.400 0.022 0.000 2.602 94 D HA 0.660 5.301 4.640 0.001 0.000 0.245 94 D C -0.808 175.488 176.300 -0.007 0.000 1.325 94 D CA -0.519 53.483 54.000 0.004 0.000 0.952 94 D CB 0.465 41.269 40.800 0.007 0.000 1.317 94 D HN 0.403 nan 8.370 nan 0.000 0.577 95 I N 1.958 122.514 120.570 -0.023 0.000 2.871 95 I HA 0.236 4.407 4.170 0.001 0.000 0.284 95 I C -2.039 174.059 176.117 -0.032 0.000 1.390 95 I CA -1.742 59.540 61.300 -0.031 0.000 0.958 95 I CB 1.791 39.762 38.000 -0.048 0.000 1.618 95 I HN 0.197 nan 8.210 nan 0.000 0.595 96 P HA -0.340 nan 4.420 nan 0.000 0.219 96 P C 1.821 179.108 177.300 -0.022 0.000 1.161 96 P CA 2.223 65.312 63.100 -0.018 0.000 0.909 96 P CB 0.325 32.017 31.700 -0.013 0.000 0.793 97 A N -1.018 121.787 122.820 -0.025 0.000 1.903 97 A HA -0.261 4.060 4.320 0.001 0.000 0.219 97 A C 2.186 179.750 177.584 -0.034 0.000 1.191 97 A CA 2.244 54.264 52.037 -0.028 0.000 0.638 97 A CB -1.733 17.249 19.000 -0.031 0.000 0.823 97 A HN 0.216 nan 8.150 nan 0.000 0.451 98 L N -0.251 120.945 121.223 -0.045 0.000 1.994 98 L HA -0.078 4.263 4.340 0.001 0.000 0.208 98 L C 2.842 179.685 176.870 -0.045 0.000 1.071 98 L CA 2.932 57.737 54.840 -0.059 0.000 0.745 98 L CB -1.185 40.824 42.059 -0.082 0.000 0.892 98 L HN 0.474 nan 8.230 nan 0.000 0.431 99 S N -0.800 114.879 115.700 -0.036 0.000 2.400 99 S HA -0.303 4.167 4.470 0.001 0.000 0.234 99 S C 1.800 176.398 174.600 -0.004 0.000 1.049 99 S CA 2.105 60.293 58.200 -0.019 0.000 1.039 99 S CB -0.933 62.258 63.200 -0.014 0.000 0.856 99 S HN 0.670 nan 8.310 nan 0.000 0.465 100 D N 0.470 120.866 120.400 -0.006 0.000 2.277 100 D HA 0.045 4.686 4.640 0.001 0.000 0.208 100 D C 1.668 177.974 176.300 0.011 0.000 0.962 100 D CA 0.588 54.590 54.000 0.003 0.000 0.865 100 D CB 0.038 40.837 40.800 -0.001 0.000 0.939 100 D HN 0.529 nan 8.370 nan 0.000 0.510 101 L N 0.746 121.968 121.223 -0.001 0.000 2.375 101 L HA 0.113 4.454 4.340 0.001 0.000 0.215 101 L C 1.308 178.203 176.870 0.042 0.000 1.108 101 L CA 0.064 54.907 54.840 0.004 0.000 0.830 101 L CB -0.156 41.877 42.059 -0.043 0.000 0.959 101 L HN -0.033 nan 8.230 nan 0.000 0.457 102 I N -1.140 119.454 120.570 0.041 0.000 2.793 102 I HA 0.373 4.544 4.170 0.001 0.000 0.313 102 I C 1.396 177.573 176.117 0.100 0.000 0.998 102 I CA 0.049 61.406 61.300 0.095 0.000 1.140 102 I CB 1.206 39.240 38.000 0.056 0.000 1.327 102 I HN 0.123 nan 8.210 nan 0.000 0.491 103 T N -1.583 113.047 114.554 0.127 0.000 3.023 103 T HA 0.480 4.831 4.350 0.001 0.000 0.253 103 T C 0.440 175.183 174.700 0.072 0.000 1.038 103 T CA 0.834 62.989 62.100 0.091 0.000 0.962 103 T CB -0.540 68.382 68.868 0.091 0.000 1.018 103 T HN 2.578 nan 8.240 nan 0.000 0.521 104 S N -0.175 115.574 115.700 0.082 0.000 2.614 104 S HA 0.583 5.054 4.470 0.001 0.000 0.280 104 S C -1.343 173.302 174.600 0.075 0.000 1.111 104 S CA -1.076 57.164 58.200 0.067 0.000 0.847 104 S CB 1.371 64.607 63.200 0.061 0.000 1.079 104 S HN 0.497 nan 8.310 nan 0.000 0.452 105 M N 2.345 121.985 119.600 0.066 0.000 2.520 105 M HA 0.851 5.332 4.480 0.001 0.000 0.283 105 M C -2.148 174.223 176.300 0.118 0.000 1.237 105 M CA -0.602 54.746 55.300 0.081 0.000 0.885 105 M CB 2.015 34.628 32.600 0.022 0.000 1.727 105 M HN 1.399 nan 8.290 nan 0.000 0.468 106 V N 2.034 122.062 119.914 0.189 0.000 3.177 106 V HA 0.789 4.910 4.120 0.001 0.000 0.287 106 V C -1.355 174.859 176.094 0.199 0.000 1.465 106 V CA -0.192 62.215 62.300 0.178 0.000 1.020 106 V CB 2.125 34.005 31.823 0.095 0.000 1.152 106 V HN 1.184 nan 8.190 nan 0.000 0.448 107 A N 3.280 126.155 122.820 0.092 0.000 2.511 107 A HA 0.598 4.919 4.320 0.001 0.000 0.242 107 A C 1.087 178.620 177.584 -0.084 0.000 1.069 107 A CA 0.997 52.960 52.037 -0.124 0.000 0.763 107 A CB 0.885 19.807 19.000 -0.130 0.000 1.001 107 A HN 1.544 nan 8.150 nan 0.000 0.498 108 S N 1.432 117.043 115.700 -0.147 0.000 2.998 108 S HA 0.573 5.043 4.470 0.001 0.000 0.208 108 S C 0.878 175.442 174.600 -0.061 0.000 0.876 108 S CA 0.986 59.141 58.200 -0.076 0.000 0.836 108 S CB -0.078 63.076 63.200 -0.076 0.000 0.817 108 S HN 1.568 nan 8.310 nan 0.000 0.631 109 G N -0.857 107.897 108.800 -0.077 0.000 2.815 109 G HA2 0.568 4.528 3.960 0.001 0.000 0.305 109 G HA3 0.568 4.528 3.960 0.001 0.000 0.305 109 G C -2.179 172.757 174.900 0.061 0.000 1.277 109 G CA -0.456 44.646 45.100 0.003 0.000 0.795 109 G HN 0.417 nan 8.290 nan 0.000 0.528 110 Y N 0.989 121.258 120.300 -0.052 0.000 2.264 110 Y HA 0.400 4.951 4.550 0.002 0.000 0.321 110 Y C -1.579 174.301 175.900 -0.034 0.000 1.199 110 Y CA -0.830 57.226 58.100 -0.073 0.000 1.175 110 Y CB 1.391 39.831 38.460 -0.034 0.000 1.213 110 Y HN 0.488 nan 8.280 nan 0.000 0.414 111 D N 4.266 124.529 120.400 -0.228 0.000 2.350 111 D HA 0.297 4.937 4.640 0.001 0.000 0.238 111 D C -1.405 174.742 176.300 -0.256 0.000 0.989 111 D CA -0.402 53.561 54.000 -0.062 0.000 0.921 111 D CB 2.052 42.865 40.800 0.021 0.000 1.297 111 D HN 0.384 nan 8.370 nan 0.000 0.490 112 Y N 0.607 120.887 120.300 -0.032 0.000 2.328 112 Y HA 0.409 4.959 4.550 0.001 0.000 0.333 112 Y C 0.707 176.603 175.900 -0.006 0.000 0.958 112 Y CA -0.555 57.525 58.100 -0.033 0.000 1.167 112 Y CB 1.361 39.829 38.460 0.013 0.000 1.151 112 Y HN 0.002 nan 8.280 nan 0.000 0.470 113 R N 1.494 122.063 120.500 0.116 0.000 2.943 113 R HA 1.001 5.341 4.340 0.001 0.000 0.246 113 R C -0.252 176.102 176.300 0.089 0.000 1.201 113 R CA -1.069 55.106 56.100 0.125 0.000 1.056 113 R CB 1.389 31.804 30.300 0.191 0.000 1.243 113 R HN 0.722 nan 8.270 nan 0.000 0.498 114 R N 0.245 120.693 120.500 -0.086 0.000 2.728 114 R HA 0.215 4.556 4.340 0.001 0.000 0.274 114 R C -1.817 173.904 176.300 -0.966 0.000 1.030 114 R CA -0.690 55.130 56.100 -0.467 0.000 0.876 114 R CB 0.136 30.282 30.300 -0.257 0.000 1.259 114 R HN 0.781 nan 8.270 nan 0.000 0.468 115 D N 0.441 120.021 120.400 -1.367 0.000 2.374 115 D HA 0.158 4.799 4.640 0.001 0.000 0.240 115 D C -0.136 175.884 176.300 -0.466 0.000 1.229 115 D CA -0.140 53.188 54.000 -1.119 0.000 0.895 115 D CB 0.842 40.865 40.800 -1.294 0.000 1.046 115 D HN 0.449 nan 8.370 nan 0.000 0.498 116 D N 2.741 122.975 120.400 -0.276 0.000 2.178 116 D HA -0.046 4.595 4.640 0.001 0.000 0.202 116 D C 0.682 176.918 176.300 -0.107 0.000 0.974 116 D CA 1.087 54.996 54.000 -0.151 0.000 0.841 116 D CB 0.044 40.792 40.800 -0.085 0.000 0.953 116 D HN 0.717 nan 8.370 nan 0.000 0.478 120 L N 1.636 122.815 121.223 -0.073 0.000 2.783 120 L HA 0.806 5.147 4.340 0.001 0.000 0.236 120 L C 0.461 177.418 176.870 0.146 0.000 1.225 120 L CA -0.249 54.628 54.840 0.063 0.000 1.026 120 L CB -1.272 40.908 42.059 0.202 0.000 1.314 120 L HN 1.087 nan 8.230 nan 0.000 0.489 121 W N -3.122 118.139 121.300 -0.065 0.000 3.546 121 W HA 0.600 5.261 4.660 0.001 0.000 0.291 121 W C -0.705 175.789 176.519 -0.041 0.000 1.199 121 W CA -0.430 56.828 57.345 -0.145 0.000 1.159 121 W CB 0.359 29.798 29.460 -0.036 0.000 1.333 121 W HN 0.539 nan 8.180 nan 0.000 0.570 122 S N 1.411 117.275 115.700 0.273 0.000 2.599 122 S HA 0.905 5.376 4.470 0.001 0.000 0.287 122 S C -0.344 174.420 174.600 0.275 0.000 1.105 122 S CA -0.154 58.156 58.200 0.182 0.000 0.899 122 S CB 2.024 65.237 63.200 0.022 0.000 1.100 122 S HN 1.403 nan 8.310 nan 0.000 0.482 123 S N -0.778 115.015 115.700 0.155 0.000 2.643 123 S HA 0.931 5.402 4.470 0.001 0.000 0.270 123 S C -0.933 173.528 174.600 -0.232 0.000 1.166 123 S CA -0.207 57.909 58.200 -0.140 0.000 0.815 123 S CB 0.951 63.827 63.200 -0.540 0.000 1.139 123 S HN 2.223 nan 8.310 nan 0.000 0.472 124 A N 0.380 122.940 122.820 -0.433 0.000 2.393 124 A HA 0.789 5.110 4.320 0.001 0.000 0.306 124 A C -1.647 175.577 177.584 -0.601 0.000 1.050 124 A CA -0.426 51.220 52.037 -0.653 0.000 0.724 124 A CB 1.577 20.180 19.000 -0.662 0.000 1.248 124 A HN 0.861 nan 8.150 nan 0.000 0.424 125 D N 2.124 122.151 120.400 -0.622 0.000 2.473 125 D HA 0.427 5.067 4.640 0.001 0.000 0.253 125 D C -1.145 174.911 176.300 -0.406 0.000 1.233 125 D CA -0.246 53.533 54.000 -0.369 0.000 0.908 125 D CB 1.084 41.812 40.800 -0.121 0.000 1.170 125 D HN 0.382 nan 8.370 nan 0.000 0.558 126 L N 3.883 124.909 121.223 -0.329 0.000 2.371 126 L HA 0.664 5.005 4.340 0.001 0.000 0.272 126 L C -0.250 176.512 176.870 -0.179 0.000 1.124 126 L CA 0.399 55.103 54.840 -0.227 0.000 0.816 126 L CB 1.130 43.121 42.059 -0.114 0.000 1.129 126 L HN 0.578 nan 8.230 nan 0.000 0.448 127 T N 1.030 115.435 114.554 -0.248 0.000 2.900 127 T HA 0.691 5.042 4.350 0.001 0.000 0.303 127 T C -1.053 173.465 174.700 -0.302 0.000 1.142 127 T CA -0.660 61.276 62.100 -0.272 0.000 1.007 127 T CB 1.237 69.846 68.868 -0.431 0.000 1.156 127 T HN 0.402 nan 8.240 nan 0.000 0.490 128 Y N -0.714 119.502 120.300 -0.139 0.000 2.588 128 Y HA 0.636 5.186 4.550 0.001 0.000 0.343 128 Y C -0.643 175.222 175.900 -0.059 0.000 1.065 128 Y CA -1.394 56.671 58.100 -0.058 0.000 1.038 128 Y CB 2.042 40.487 38.460 -0.025 0.000 1.297 128 Y HN 0.609 nan 8.280 nan 0.000 0.467 129 V N 4.441 124.444 119.914 0.149 0.000 2.347 129 V HA 0.463 4.584 4.120 0.001 0.000 0.280 129 V C -0.194 175.977 176.094 0.128 0.000 1.021 129 V CA -0.633 61.730 62.300 0.104 0.000 0.847 129 V CB 0.651 32.519 31.823 0.075 0.000 0.990 129 V HN 0.596 nan 8.190 nan 0.000 0.444 130 I N 2.705 123.362 120.570 0.145 0.000 2.562 130 I HA 0.899 5.070 4.170 0.001 0.000 0.301 130 I C 0.046 176.340 176.117 0.294 0.000 1.003 130 I CA -0.350 61.059 61.300 0.181 0.000 1.127 130 I CB 2.430 40.508 38.000 0.130 0.000 1.304 130 I HN 0.590 nan 8.210 nan 0.000 0.446 131 T N 2.470 117.189 114.554 0.276 0.000 2.856 131 T HA 0.784 5.135 4.350 0.001 0.000 0.283 131 T C -0.783 174.128 174.700 0.353 0.000 1.008 131 T CA -0.634 61.602 62.100 0.227 0.000 0.997 131 T CB 1.491 70.417 68.868 0.097 0.000 0.992 131 T HN 0.871 nan 8.240 nan 0.000 0.454 132 Y N -1.501 118.886 120.300 0.145 0.000 2.779 132 Y HA 0.703 5.254 4.550 0.001 0.000 0.340 132 Y C -1.311 174.699 175.900 0.184 0.000 1.252 132 Y CA -1.469 56.709 58.100 0.130 0.000 1.072 132 Y CB 0.905 39.426 38.460 0.102 0.000 1.343 132 Y HN 0.610 nan 8.280 nan 0.000 0.450 133 E N 1.528 121.888 120.200 0.267 0.000 2.166 133 E HA 0.422 4.773 4.350 0.001 0.000 0.275 133 E C -0.926 175.805 176.600 0.218 0.000 0.941 133 E CA -1.045 55.478 56.400 0.205 0.000 0.784 133 E CB 2.002 31.794 29.700 0.153 0.000 1.115 133 E HN 0.595 nan 8.360 nan 0.000 0.399 134 M N 0.000 119.694 119.600 0.156 0.000 2.572 134 M HA 0.000 4.481 4.480 0.001 0.000 0.227 134 M CA 0.000 55.304 55.300 0.006 0.000 0.988 134 M CB 0.000 32.471 32.600 -0.216 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411