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 3cu1_1_B DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPV 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.602 176.600 0.004 0.000 0.988 10 K CA 0.000 56.292 56.287 0.009 0.000 0.838 10 K CB 0.000 32.509 32.500 0.015 0.000 1.064 11 P HA 0.173 nan 4.420 nan 0.000 0.280 11 P C -0.781 176.504 177.300 -0.025 0.000 1.386 11 P CA 0.030 63.118 63.100 -0.020 0.000 0.899 11 P CB 0.659 32.341 31.700 -0.030 0.000 1.098 12 K N 2.784 123.174 120.400 -0.016 0.000 2.148 12 K HA 0.560 4.879 4.320 -0.001 0.000 0.239 12 K C 0.159 176.742 176.600 -0.028 0.000 1.018 12 K CA -0.940 55.341 56.287 -0.009 0.000 0.923 12 K CB 1.109 33.624 32.500 0.025 0.000 1.117 12 K HN 0.421 nan 8.250 nan 0.000 0.477 13 L N 1.986 123.200 121.223 -0.014 0.000 2.349 13 L HA 0.327 4.666 4.340 -0.001 0.000 0.278 13 L C -0.717 176.247 176.870 0.157 0.000 0.996 13 L CA -1.121 53.702 54.840 -0.029 0.000 0.825 13 L CB 1.230 43.147 42.059 -0.237 0.000 1.243 13 L HN 0.223 nan 8.230 nan 0.000 0.412 14 L N 4.140 125.481 121.223 0.197 0.000 2.295 14 L HA 0.223 4.562 4.340 -0.001 0.000 0.288 14 L C -0.401 176.828 176.870 0.599 0.000 1.079 14 L CA 0.211 55.243 54.840 0.320 0.000 0.830 14 L CB 0.073 42.162 42.059 0.049 0.000 1.200 14 L HN 0.336 nan 8.230 nan 0.000 0.438 15 Y N 4.002 124.609 120.300 0.512 0.000 2.313 15 Y HA 0.346 4.896 4.550 -0.001 0.000 0.332 15 Y C -0.041 176.052 175.900 0.321 0.000 1.071 15 Y CA -0.550 57.812 58.100 0.437 0.000 1.169 15 Y CB 1.076 39.743 38.460 0.345 0.000 1.192 15 Y HN 0.623 nan 8.280 nan 0.000 0.487 16 C N 6.618 125.696 119.300 -0.370 0.000 2.273 16 C HA 0.323 4.783 4.460 -0.001 0.000 0.328 16 C C 1.425 175.924 174.990 -0.819 0.000 1.275 16 C CA 0.202 58.826 59.018 -0.658 0.000 1.704 16 C CB -0.745 26.735 27.740 -0.433 0.000 2.326 16 C HN 1.044 nan 8.230 nan 0.000 0.517 17 S N 4.194 119.574 115.700 -0.534 0.000 2.515 17 S HA -0.131 4.339 4.470 -0.001 0.000 0.231 17 S C 1.549 175.969 174.600 -0.301 0.000 0.987 17 S CA 1.237 59.245 58.200 -0.321 0.000 0.936 17 S CB -0.460 62.634 63.200 -0.177 0.000 0.766 17 S HN 0.884 nan 8.310 nan 0.000 0.528 18 N N 2.830 121.335 118.700 -0.326 0.000 2.025 18 N HA -0.042 4.697 4.740 -0.001 0.000 0.194 18 N C 1.490 176.919 175.510 -0.135 0.000 1.044 18 N CA 2.130 55.056 53.050 -0.207 0.000 0.851 18 N CB -0.911 37.469 38.487 -0.179 0.000 1.036 18 N HN 0.534 nan 8.380 nan 0.000 0.422 19 G N -3.083 105.652 108.800 -0.108 0.000 3.342 19 G HA2 0.373 4.333 3.960 -0.001 0.000 0.252 19 G HA3 0.373 4.333 3.960 -0.001 0.000 0.252 19 G C 0.411 175.126 174.900 -0.308 0.000 1.011 19 G CA 0.247 45.298 45.100 -0.082 0.000 0.869 19 G HN 0.646 nan 8.290 nan 0.000 0.514 20 G N 0.350 108.893 108.800 -0.430 0.000 2.248 20 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.263 20 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.263 20 G C -0.144 174.302 174.900 -0.756 0.000 1.082 20 G CA 0.108 44.833 45.100 -0.625 0.000 0.863 20 G HN 0.718 nan 8.290 nan 0.000 0.495 21 H N -1.424 117.339 119.070 -0.511 0.000 2.525 21 H HA 0.722 5.277 4.556 -0.001 0.000 0.340 21 H C -0.052 175.072 175.328 -0.340 0.000 1.168 21 H CA -0.447 55.369 56.048 -0.387 0.000 1.247 21 H CB 0.832 30.498 29.762 -0.161 0.000 1.568 21 H HN 0.148 nan 8.280 nan 0.000 0.536 22 F N 1.135 121.205 119.950 0.199 0.000 2.421 22 F HA 0.190 4.717 4.527 -0.000 0.000 0.337 22 F C -0.106 175.799 175.800 0.175 0.000 1.105 22 F CA -1.082 57.036 58.000 0.196 0.000 1.049 22 F CB 0.696 39.794 39.000 0.163 0.000 1.139 22 F HN 0.260 nan 8.300 nan 0.000 0.479 23 L N 4.133 125.573 121.223 0.362 0.000 2.525 23 L HA 0.219 4.559 4.340 -0.001 0.000 0.278 23 L C -0.042 176.912 176.870 0.141 0.000 1.218 23 L CA 0.364 55.311 54.840 0.179 0.000 0.878 23 L CB 0.012 42.083 42.059 0.020 0.000 1.127 23 L HN 0.764 nan 8.230 nan 0.000 0.492 24 R N 5.654 126.212 120.500 0.096 0.000 2.538 24 R HA 0.517 4.857 4.340 -0.001 0.000 0.292 24 R C -1.531 174.793 176.300 0.040 0.000 1.008 24 R CA -0.597 55.559 56.100 0.094 0.000 0.896 24 R CB 0.927 31.308 30.300 0.135 0.000 1.187 24 R HN 0.746 nan 8.270 nan 0.000 0.440 25 I N 6.946 127.530 120.570 0.024 0.000 2.307 25 I HA 0.216 4.385 4.170 -0.001 0.000 0.287 25 I C 0.069 176.140 176.117 -0.077 0.000 1.054 25 I CA -0.614 60.672 61.300 -0.023 0.000 1.218 25 I CB 0.977 38.953 38.000 -0.040 0.000 1.398 25 I HN 0.459 nan 8.210 nan 0.000 0.475 26 L N 7.642 128.792 121.223 -0.121 0.000 2.453 26 L HA 0.224 4.563 4.340 -0.001 0.000 0.261 26 L C -1.205 175.520 176.870 -0.241 0.000 1.179 26 L CA -1.415 53.257 54.840 -0.282 0.000 0.813 26 L CB 0.442 42.385 42.059 -0.195 0.000 1.110 26 L HN 0.285 nan 8.230 nan 0.000 0.466 27 P HA -0.169 nan 4.420 nan 0.000 0.219 27 P C 0.556 177.810 177.300 -0.076 0.000 1.146 27 P CA 1.015 64.019 63.100 -0.159 0.000 0.808 27 P CB -0.017 31.601 31.700 -0.138 0.000 0.779 28 D N -1.641 118.716 120.400 -0.071 0.000 2.352 28 D HA 0.046 4.685 4.640 -0.001 0.000 0.232 28 D C 1.404 177.707 176.300 0.005 0.000 1.055 28 D CA 0.659 54.645 54.000 -0.023 0.000 0.891 28 D CB -1.117 39.672 40.800 -0.019 0.000 0.897 28 D HN 0.225 nan 8.370 nan 0.000 0.529 29 G N 0.118 108.920 108.800 0.004 0.000 2.179 29 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 29 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 29 G C 0.450 175.395 174.900 0.076 0.000 0.977 29 G CA 0.589 45.723 45.100 0.056 0.000 0.641 29 G HN 0.815 nan 8.290 nan 0.000 0.533 30 T N -1.724 112.849 114.554 0.033 0.000 2.909 30 T HA 0.700 5.050 4.350 -0.001 0.000 0.289 30 T C -0.004 174.709 174.700 0.023 0.000 1.005 30 T CA -0.340 61.785 62.100 0.042 0.000 1.084 30 T CB 2.733 71.614 68.868 0.021 0.000 0.975 30 T HN 0.790 nan 8.240 nan 0.000 0.509 31 V N 3.644 123.579 119.914 0.035 0.000 2.555 31 V HA 0.680 4.800 4.120 -0.001 0.000 0.302 31 V C -0.428 175.673 176.094 0.012 0.000 1.038 31 V CA -0.539 61.770 62.300 0.016 0.000 0.887 31 V CB 1.467 33.301 31.823 0.018 0.000 0.991 31 V HN 1.242 nan 8.190 nan 0.000 0.434 32 D N 2.634 123.041 120.400 0.010 0.000 3.309 32 D HA 0.611 5.251 4.640 -0.001 0.000 0.335 32 D C -0.268 176.038 176.300 0.012 0.000 1.393 32 D CA -0.083 53.913 54.000 -0.006 0.000 0.963 32 D CB 1.327 42.114 40.800 -0.020 0.000 1.431 32 D HN 0.767 nan 8.370 nan 0.000 0.583 33 G N -1.810 106.968 108.800 -0.037 0.000 2.574 33 G HA2 0.584 4.543 3.960 -0.001 0.000 0.299 33 G HA3 0.584 4.543 3.960 -0.001 0.000 0.299 33 G C -1.342 173.637 174.900 0.132 0.000 1.298 33 G CA -0.413 44.712 45.100 0.042 0.000 0.952 33 G HN 0.584 nan 8.290 nan 0.000 0.477 34 T N -1.149 113.577 114.554 0.286 0.000 2.868 34 T HA 0.482 4.831 4.350 -0.001 0.000 0.306 34 T C 0.219 175.035 174.700 0.194 0.000 1.224 34 T CA -0.672 61.593 62.100 0.275 0.000 1.012 34 T CB 1.540 70.543 68.868 0.226 0.000 1.221 34 T HN 0.440 nan 8.240 nan 0.000 0.499 35 R N 1.117 121.665 120.500 0.081 0.000 2.432 35 R HA 0.222 4.561 4.340 -0.001 0.000 0.260 35 R C -0.476 175.903 176.300 0.132 0.000 0.935 35 R CA -0.460 55.581 56.100 -0.099 0.000 1.080 35 R CB 0.238 30.431 30.300 -0.178 0.000 1.155 35 R HN 0.442 nan 8.270 nan 0.000 0.531 36 D N 1.260 121.793 120.400 0.221 0.000 2.325 36 D HA 0.035 4.675 4.640 -0.001 0.000 0.251 36 D C 0.963 177.430 176.300 0.278 0.000 1.196 36 D CA -0.096 54.026 54.000 0.202 0.000 0.866 36 D CB 1.160 42.042 40.800 0.138 0.000 1.101 36 D HN -0.150 nan 8.370 nan 0.000 0.476 37 R N 2.063 122.713 120.500 0.250 0.000 2.115 37 R HA -0.090 4.250 4.340 -0.001 0.000 0.226 37 R C 1.951 178.262 176.300 0.019 0.000 1.100 37 R CA 1.410 57.601 56.100 0.152 0.000 0.980 37 R CB -0.193 30.188 30.300 0.136 0.000 0.875 37 R HN 0.395 nan 8.270 nan 0.000 0.445 38 S N 0.406 116.130 115.700 0.041 0.000 2.515 38 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 38 S C 0.472 175.064 174.600 -0.012 0.000 0.987 38 S CA 0.339 58.543 58.200 0.006 0.000 0.936 38 S CB -0.503 62.709 63.200 0.021 0.000 0.766 38 S HN 0.430 nan 8.310 nan 0.000 0.528 39 D N 1.244 121.653 120.400 0.015 0.000 2.493 39 D HA -0.058 4.582 4.640 -0.001 0.000 0.240 39 D C 0.583 176.823 176.300 -0.101 0.000 1.142 39 D CA 0.220 54.218 54.000 -0.004 0.000 0.872 39 D CB 0.686 41.535 40.800 0.081 0.000 1.173 39 D HN 0.438 nan 8.370 nan 0.000 0.467 40 Q N 1.981 121.638 119.800 -0.238 0.000 2.472 40 Q HA -0.085 4.254 4.340 -0.001 0.000 0.208 40 Q C 0.447 176.132 176.000 -0.524 0.000 0.958 40 Q CA 0.566 56.128 55.803 -0.402 0.000 0.932 40 Q CB 0.209 28.624 28.738 -0.539 0.000 1.007 40 Q HN 0.559 nan 8.270 nan 0.000 0.508 41 H N -0.455 118.611 119.070 -0.005 0.000 2.505 41 H HA 0.070 4.625 4.556 -0.001 0.000 0.286 41 H C 1.161 176.482 175.328 -0.012 0.000 1.072 41 H CA 0.087 56.129 56.048 -0.010 0.000 1.141 41 H CB 0.754 30.517 29.762 0.002 0.000 1.550 41 H HN 0.320 nan 8.280 nan 0.000 0.547 42 I N -1.651 118.939 120.570 0.034 0.000 4.082 42 I HA 0.204 4.374 4.170 -0.001 0.000 0.337 42 I C -0.227 175.858 176.117 -0.053 0.000 1.352 42 I CA -0.289 61.018 61.300 0.012 0.000 1.097 42 I CB -0.210 37.806 38.000 0.026 0.000 1.048 42 I HN -0.191 nan 8.210 nan 0.000 0.393 43 Q N 2.743 122.500 119.800 -0.070 0.000 2.293 43 Q HA 0.612 4.951 4.340 -0.001 0.000 0.263 43 Q C -0.829 175.134 176.000 -0.062 0.000 1.002 43 Q CA 0.665 56.421 55.803 -0.078 0.000 0.910 43 Q CB 1.348 30.038 28.738 -0.080 0.000 1.185 43 Q HN 0.445 nan 8.270 nan 0.000 0.401 44 L N 1.907 123.093 121.223 -0.060 0.000 2.381 44 L HA 0.525 4.865 4.340 -0.001 0.000 0.268 44 L C -0.490 176.350 176.870 -0.050 0.000 0.997 44 L CA -1.245 53.556 54.840 -0.065 0.000 0.818 44 L CB 1.990 44.000 42.059 -0.082 0.000 1.310 44 L HN 0.412 nan 8.230 nan 0.000 0.416 45 Q N 2.141 121.913 119.800 -0.047 0.000 2.307 45 Q HA 0.643 4.983 4.340 -0.001 0.000 0.262 45 Q C -1.472 174.537 176.000 0.015 0.000 0.961 45 Q CA -0.263 55.531 55.803 -0.015 0.000 0.882 45 Q CB 1.709 30.438 28.738 -0.015 0.000 1.264 45 Q HN 0.463 nan 8.270 nan 0.000 0.446 46 L N 1.902 123.148 121.223 0.038 0.000 2.358 46 L HA 0.823 5.163 4.340 -0.001 0.000 0.268 46 L C -0.241 176.699 176.870 0.117 0.000 1.032 46 L CA -0.192 54.694 54.840 0.077 0.000 0.805 46 L CB 2.078 44.178 42.059 0.068 0.000 1.253 46 L HN 0.702 nan 8.230 nan 0.000 0.452 47 S N -0.706 115.095 115.700 0.168 0.000 2.587 47 S HA 0.863 5.333 4.470 -0.001 0.000 0.269 47 S C -0.726 173.983 174.600 0.181 0.000 1.154 47 S CA 0.083 58.388 58.200 0.175 0.000 0.824 47 S CB 1.141 64.469 63.200 0.213 0.000 1.118 47 S HN 0.819 nan 8.310 nan 0.000 0.462 48 A N 1.183 124.090 122.820 0.145 0.000 3.369 48 A HA 0.649 4.968 4.320 -0.001 0.000 0.186 48 A C 0.082 177.753 177.584 0.145 0.000 1.849 48 A CA -0.348 51.750 52.037 0.101 0.000 0.881 48 A CB -0.367 18.677 19.000 0.073 0.000 1.850 48 A HN 0.857 nan 8.150 nan 0.000 0.656 49 E N 0.972 121.233 120.200 0.102 0.000 2.406 49 E HA 0.125 4.475 4.350 -0.001 0.000 0.247 49 E C 0.289 176.904 176.600 0.025 0.000 1.160 49 E CA -0.057 56.375 56.400 0.053 0.000 0.950 49 E CB 0.026 29.752 29.700 0.044 0.000 0.993 49 E HN 0.477 nan 8.360 nan 0.000 0.472 50 S N 2.632 118.350 115.700 0.030 0.000 2.618 50 S HA 0.056 4.526 4.470 -0.001 0.000 0.254 50 S C 0.021 174.629 174.600 0.013 0.000 1.284 50 S CA -0.600 57.613 58.200 0.023 0.000 0.975 50 S CB 0.560 63.781 63.200 0.036 0.000 1.022 50 S HN 0.418 nan 8.310 nan 0.000 0.571 51 V N 1.590 121.510 119.914 0.011 0.000 2.694 51 V HA 0.253 4.373 4.120 -0.001 0.000 0.306 51 V C 1.306 177.409 176.094 0.015 0.000 1.054 51 V CA 0.289 62.598 62.300 0.015 0.000 1.161 51 V CB -0.641 31.189 31.823 0.011 0.000 0.916 51 V HN 1.129 nan 8.190 nan 0.000 0.490 52 G N 3.975 112.793 108.800 0.029 0.000 2.203 52 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.227 52 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.227 52 G C -0.100 174.821 174.900 0.035 0.000 0.477 52 G CA 0.962 46.086 45.100 0.041 0.000 1.025 52 G HN 1.057 nan 8.290 nan 0.000 0.388 53 E N -0.131 120.091 120.200 0.037 0.000 2.522 53 E HA 0.420 4.769 4.350 -0.001 0.000 0.315 53 E C -0.311 176.271 176.600 -0.029 0.000 0.917 53 E CA -0.619 55.776 56.400 -0.009 0.000 0.796 53 E CB 1.691 31.358 29.700 -0.056 0.000 1.323 53 E HN 0.965 nan 8.360 nan 0.000 0.397 54 V N 0.497 120.408 119.914 -0.004 0.000 3.102 54 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 54 V C -1.279 174.758 176.094 -0.096 0.000 1.135 54 V CA -0.765 61.535 62.300 0.000 0.000 1.022 54 V CB 1.416 33.335 31.823 0.161 0.000 1.056 54 V HN 0.534 nan 8.190 nan 0.000 0.436 55 Y N 1.519 121.911 120.300 0.152 0.000 2.387 55 Y HA 0.764 5.313 4.550 -0.001 0.000 0.336 55 Y C 0.138 176.124 175.900 0.144 0.000 1.067 55 Y CA -1.062 57.147 58.100 0.181 0.000 1.114 55 Y CB 1.919 40.485 38.460 0.176 0.000 1.208 55 Y HN 0.561 nan 8.280 nan 0.000 0.458 56 I N 3.891 124.646 120.570 0.307 0.000 2.411 56 I HA 0.338 4.507 4.170 -0.001 0.000 0.284 56 I C -0.589 175.559 176.117 0.053 0.000 1.012 56 I CA -0.719 60.618 61.300 0.062 0.000 1.119 56 I CB 1.317 39.224 38.000 -0.155 0.000 1.261 56 I HN 0.406 nan 8.210 nan 0.000 0.448 57 K N 4.686 125.059 120.400 -0.046 0.000 2.270 57 K HA 0.478 4.797 4.320 -0.001 0.000 0.255 57 K C -0.131 176.348 176.600 -0.202 0.000 0.936 57 K CA -0.470 55.655 56.287 -0.271 0.000 0.809 57 K CB 1.884 34.120 32.500 -0.439 0.000 1.131 57 K HN 0.623 nan 8.250 nan 0.000 0.427 58 S N 1.996 117.574 115.700 -0.203 0.000 2.505 58 S HA 0.012 4.481 4.470 -0.001 0.000 0.276 58 S C 1.052 175.580 174.600 -0.119 0.000 1.274 58 S CA -0.040 58.093 58.200 -0.112 0.000 1.053 58 S CB 0.948 64.118 63.200 -0.050 0.000 0.919 58 S HN 0.723 nan 8.310 nan 0.000 0.490 59 T N 0.515 115.017 114.554 -0.087 0.000 3.072 59 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 59 T C 1.166 175.831 174.700 -0.059 0.000 1.127 59 T CA 1.020 63.074 62.100 -0.077 0.000 1.107 59 T CB -0.488 68.344 68.868 -0.062 0.000 0.910 59 T HN 0.894 nan 8.240 nan 0.000 0.513 60 E N 0.068 120.244 120.200 -0.040 0.000 2.460 60 E HA 0.133 4.482 4.350 -0.001 0.000 0.200 60 E C 1.782 178.384 176.600 0.002 0.000 1.011 60 E CA 0.264 56.650 56.400 -0.023 0.000 0.912 60 E CB 0.088 29.767 29.700 -0.034 0.000 0.953 60 E HN 0.318 nan 8.360 nan 0.000 0.494 61 T N -1.422 113.128 114.554 -0.006 0.000 3.004 61 T HA 0.305 4.655 4.350 -0.001 0.000 0.266 61 T C 1.213 175.875 174.700 -0.062 0.000 0.986 61 T CA 0.568 62.664 62.100 -0.006 0.000 0.902 61 T CB 0.278 69.162 68.868 0.027 0.000 1.118 61 T HN 0.452 nan 8.240 nan 0.000 0.522 62 G N 1.814 110.541 108.800 -0.122 0.000 2.189 62 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.267 62 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.267 62 G C 0.001 174.694 174.900 -0.346 0.000 0.975 62 G CA 0.444 45.418 45.100 -0.210 0.000 0.644 62 G HN 0.591 nan 8.290 nan 0.000 0.537 63 Q N -0.681 118.977 119.800 -0.236 0.000 2.340 63 Q HA 0.523 4.862 4.340 -0.001 0.000 0.249 63 Q C -0.499 175.312 176.000 -0.316 0.000 0.957 63 Q CA -0.191 55.499 55.803 -0.188 0.000 0.882 63 Q CB 0.644 29.338 28.738 -0.073 0.000 1.235 63 Q HN 0.445 nan 8.270 nan 0.000 0.439 64 Y N 0.658 120.930 120.300 -0.046 0.000 2.342 64 Y HA 0.242 4.791 4.550 -0.001 0.000 0.334 64 Y C -0.036 175.824 175.900 -0.066 0.000 1.067 64 Y CA -0.957 57.124 58.100 -0.031 0.000 1.128 64 Y CB 0.774 39.231 38.460 -0.005 0.000 1.200 64 Y HN 0.487 nan 8.280 nan 0.000 0.464 65 L N 3.447 124.733 121.223 0.105 0.000 2.462 65 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 65 L C -0.178 176.788 176.870 0.159 0.000 1.166 65 L CA 0.354 55.212 54.840 0.031 0.000 0.880 65 L CB -0.474 41.547 42.059 -0.063 0.000 1.142 65 L HN 0.741 nan 8.230 nan 0.000 0.473 66 A N 6.259 129.032 122.820 -0.078 0.000 2.566 66 A HA 0.771 5.091 4.320 -0.001 0.000 0.292 66 A C -1.086 176.547 177.584 0.082 0.000 1.112 66 A CA -0.728 51.254 52.037 -0.093 0.000 0.707 66 A CB 1.504 20.169 19.000 -0.558 0.000 1.302 66 A HN 0.706 nan 8.150 nan 0.000 0.409 67 M N 2.003 121.798 119.600 0.324 0.000 2.321 67 M HA 0.347 4.827 4.480 -0.001 0.000 0.315 67 M C -1.151 175.480 176.300 0.553 0.000 1.052 67 M CA -0.646 54.938 55.300 0.473 0.000 0.936 67 M CB 1.638 34.512 32.600 0.456 0.000 1.639 67 M HN 1.016 nan 8.290 nan 0.000 0.433 68 D N 1.579 122.252 120.400 0.455 0.000 2.478 68 D HA 0.169 4.809 4.640 -0.001 0.000 0.269 68 D C 1.057 177.515 176.300 0.264 0.000 1.232 68 D CA -0.106 54.063 54.000 0.282 0.000 1.059 68 D CB 0.163 40.939 40.800 -0.041 0.000 1.104 68 D HN 0.694 nan 8.370 nan 0.000 0.566 69 T N -3.689 110.987 114.554 0.203 0.000 3.007 69 T HA -0.115 4.234 4.350 -0.001 0.000 0.270 69 T C 0.664 175.418 174.700 0.090 0.000 1.107 69 T CA 0.857 63.063 62.100 0.176 0.000 1.118 69 T CB -0.297 68.678 68.868 0.179 0.000 0.889 69 T HN 0.307 nan 8.240 nan 0.000 0.506 70 D N 0.893 121.306 120.400 0.022 0.000 2.339 70 D HA 0.256 4.895 4.640 -0.001 0.000 0.217 70 D C 1.693 177.827 176.300 -0.277 0.000 1.050 70 D CA 0.782 54.740 54.000 -0.069 0.000 0.856 70 D CB 0.169 40.930 40.800 -0.065 0.000 0.922 70 D HN 0.632 nan 8.370 nan 0.000 0.518 71 G N 1.211 109.822 108.800 -0.315 0.000 2.175 71 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.244 71 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.244 71 G C 0.221 175.012 174.900 -0.182 0.000 0.982 71 G CA 0.047 44.836 45.100 -0.517 0.000 0.641 71 G HN 0.390 nan 8.290 nan 0.000 0.527 72 L N 1.786 122.974 121.223 -0.058 0.000 2.305 72 L HA 0.674 5.014 4.340 -0.001 0.000 0.281 72 L C 0.756 177.745 176.870 0.197 0.000 1.085 72 L CA -0.998 53.858 54.840 0.028 0.000 0.813 72 L CB 0.563 42.618 42.059 -0.007 0.000 1.157 72 L HN 0.135 nan 8.230 nan 0.000 0.436 73 L N 5.833 127.174 121.223 0.196 0.000 2.417 73 L HA 0.335 4.674 4.340 -0.001 0.000 0.268 73 L C -0.636 176.434 176.870 0.333 0.000 1.158 73 L CA -0.191 54.803 54.840 0.257 0.000 0.819 73 L CB 0.586 42.724 42.059 0.131 0.000 1.112 73 L HN 0.644 nan 8.230 nan 0.000 0.458 74 Y N -0.027 120.321 120.300 0.079 0.000 2.713 74 Y HA 0.728 5.277 4.550 -0.001 0.000 0.335 74 Y C -0.440 175.507 175.900 0.077 0.000 1.222 74 Y CA -1.375 56.761 58.100 0.059 0.000 1.061 74 Y CB 1.330 39.823 38.460 0.054 0.000 1.314 74 Y HN 0.476 nan 8.280 nan 0.000 0.453 75 G N 0.992 109.759 108.800 -0.055 0.000 2.379 75 G HA2 0.522 4.481 3.960 -0.001 0.000 0.327 75 G HA3 0.522 4.481 3.960 -0.001 0.000 0.327 75 G C -1.125 173.738 174.900 -0.062 0.000 1.145 75 G CA -0.515 44.507 45.100 -0.130 0.000 0.905 75 G HN 1.012 nan 8.290 nan 0.000 0.466 76 S N 1.287 116.946 115.700 -0.069 0.000 2.621 76 S HA 0.371 4.840 4.470 -0.001 0.000 0.302 76 S C 0.635 175.326 174.600 0.152 0.000 1.093 76 S CA -0.767 57.481 58.200 0.082 0.000 1.017 76 S CB 2.394 65.653 63.200 0.098 0.000 1.077 76 S HN 0.555 nan 8.310 nan 0.000 0.517 77 Q N 0.545 120.428 119.800 0.139 0.000 2.302 77 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 77 Q C 0.425 176.543 176.000 0.197 0.000 0.936 77 Q CA 0.944 56.833 55.803 0.142 0.000 0.886 77 Q CB 0.107 28.896 28.738 0.086 0.000 0.986 77 Q HN 0.917 nan 8.270 nan 0.000 0.487 78 T N -0.386 114.244 114.554 0.128 0.000 2.859 78 T HA 0.456 4.805 4.350 -0.001 0.000 0.281 78 T C -2.572 172.044 174.700 -0.138 0.000 1.005 78 T CA -2.328 59.790 62.100 0.029 0.000 1.025 78 T CB 1.684 70.546 68.868 -0.010 0.000 0.977 78 T HN -0.171 nan 8.240 nan 0.000 0.458 79 P HA 0.251 nan 4.420 nan 0.000 0.271 79 P C -0.477 176.619 177.300 -0.342 0.000 1.244 79 P CA -0.193 62.368 63.100 -0.898 0.000 0.793 79 P CB 0.478 31.503 31.700 -1.126 0.000 0.984 80 N N -0.244 118.358 118.700 -0.163 0.000 4.397 80 N HA -0.085 4.655 4.740 -0.001 0.000 0.215 80 N C 0.837 176.357 175.510 0.017 0.000 1.272 80 N CA -0.318 52.707 53.050 -0.042 0.000 0.813 80 N CB 0.032 38.498 38.487 -0.034 0.000 1.493 80 N HN 0.415 nan 8.380 nan 0.000 0.466 81 E N 0.482 120.675 120.200 -0.012 0.000 2.253 81 E HA -0.237 4.113 4.350 -0.001 0.000 0.202 81 E C 0.270 176.805 176.600 -0.109 0.000 1.014 81 E CA 1.692 58.056 56.400 -0.060 0.000 0.823 81 E CB -0.290 29.364 29.700 -0.076 0.000 0.736 81 E HN 0.714 nan 8.360 nan 0.000 0.478 82 E N -0.390 119.777 120.200 -0.055 0.000 2.502 82 E HA 0.029 4.379 4.350 -0.001 0.000 0.194 82 E C 1.092 177.602 176.600 -0.150 0.000 1.062 82 E CA 0.299 56.664 56.400 -0.058 0.000 0.867 82 E CB 0.103 29.877 29.700 0.123 0.000 0.888 82 E HN 0.374 nan 8.360 nan 0.000 0.510 83 C N 0.642 119.869 119.300 -0.121 0.000 2.926 83 C HA 0.212 4.672 4.460 -0.001 0.000 0.272 83 C C 0.591 175.449 174.990 -0.220 0.000 1.249 83 C CA -0.670 58.319 59.018 -0.048 0.000 1.691 83 C CB -0.328 27.536 27.740 0.207 0.000 1.983 83 C HN 0.238 nan 8.230 nan 0.000 0.615 84 L N 1.481 122.449 121.223 -0.424 0.000 2.380 84 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 84 L C -0.489 176.033 176.870 -0.581 0.000 1.138 84 L CA 0.625 55.161 54.840 -0.507 0.000 0.832 84 L CB -0.452 41.358 42.059 -0.415 0.000 1.124 84 L HN 0.178 nan 8.230 nan 0.000 0.454 85 F N 2.805 122.692 119.950 -0.104 0.000 2.565 85 F HA 0.475 5.002 4.527 -0.001 0.000 0.313 85 F C -0.090 175.747 175.800 0.062 0.000 1.091 85 F CA -0.685 57.334 58.000 0.032 0.000 0.915 85 F CB 1.576 40.652 39.000 0.127 0.000 1.208 85 F HN 0.129 nan 8.300 nan 0.000 0.453 86 L N 2.513 123.878 121.223 0.236 0.000 2.260 86 L HA 0.355 4.695 4.340 -0.001 0.000 0.289 86 L C -0.002 176.964 176.870 0.161 0.000 1.057 86 L CA -0.235 54.684 54.840 0.132 0.000 0.811 86 L CB 0.945 43.028 42.059 0.041 0.000 1.184 86 L HN 0.609 nan 8.230 nan 0.000 0.429 87 E N 4.092 124.358 120.200 0.110 0.000 2.146 87 E HA 0.324 4.673 4.350 -0.001 0.000 0.282 87 E C -0.761 175.792 176.600 -0.079 0.000 0.989 87 E CA -0.891 55.459 56.400 -0.083 0.000 0.799 87 E CB 0.976 30.748 29.700 0.121 0.000 1.088 87 E HN 0.310 nan 8.360 nan 0.000 0.397 88 R N 4.413 124.833 120.500 -0.132 0.000 2.409 88 R HA 0.282 4.622 4.340 -0.001 0.000 0.313 88 R C -1.566 174.733 176.300 -0.002 0.000 0.953 88 R CA -0.862 55.224 56.100 -0.025 0.000 0.849 88 R CB 0.822 31.137 30.300 0.024 0.000 1.171 88 R HN 0.507 nan 8.270 nan 0.000 0.458 89 L N 3.969 125.213 121.223 0.035 0.000 2.385 89 L HA 0.294 4.633 4.340 -0.001 0.000 0.281 89 L C -0.076 176.854 176.870 0.099 0.000 1.106 89 L CA 0.508 55.392 54.840 0.073 0.000 0.856 89 L CB 0.405 42.515 42.059 0.085 0.000 1.186 89 L HN 0.578 nan 8.230 nan 0.000 0.453 90 E N 3.518 123.791 120.200 0.122 0.000 2.374 90 E HA 0.053 4.402 4.350 -0.001 0.000 0.260 90 E C 0.001 176.654 176.600 0.089 0.000 1.101 90 E CA -0.151 56.326 56.400 0.128 0.000 0.907 90 E CB 0.685 30.478 29.700 0.155 0.000 1.014 90 E HN 0.534 nan 8.360 nan 0.000 0.427 91 E N 1.471 121.708 120.200 0.063 0.000 2.441 91 E HA -0.048 4.302 4.350 -0.001 0.000 0.210 91 E C 0.160 176.682 176.600 -0.131 0.000 1.306 91 E CA -0.006 56.383 56.400 -0.018 0.000 1.307 91 E CB 0.103 29.812 29.700 0.016 0.000 1.297 91 E HN 0.227 nan 8.360 nan 0.000 0.440 92 N N -0.257 118.353 118.700 -0.150 0.000 2.557 92 N HA 0.007 4.747 4.740 -0.001 0.000 0.217 92 N C -0.127 175.250 175.510 -0.223 0.000 1.062 92 N CA 0.529 53.520 53.050 -0.098 0.000 0.863 92 N CB 0.520 39.196 38.487 0.316 0.000 1.390 92 N HN 0.220 nan 8.380 nan 0.000 0.445 93 H N -0.038 118.971 119.070 -0.102 0.000 2.482 93 H HA 0.303 4.858 4.556 -0.001 0.000 0.231 93 H C -0.701 174.530 175.328 -0.162 0.000 1.612 93 H CA -0.392 55.617 56.048 -0.065 0.000 1.279 93 H CB -0.591 29.128 29.762 -0.072 0.000 1.562 93 H HN 0.102 nan 8.280 nan 0.000 0.553 94 Y N 0.514 120.879 120.300 0.108 0.000 2.295 94 Y HA 0.175 4.724 4.550 -0.001 0.000 0.331 94 Y C 0.862 176.823 175.900 0.101 0.000 1.311 94 Y CA -0.407 57.759 58.100 0.110 0.000 1.430 94 Y CB 0.764 39.259 38.460 0.058 0.000 1.339 94 Y HN 0.439 nan 8.280 nan 0.000 0.552 95 N N -0.089 118.793 118.700 0.302 0.000 2.430 95 N HA 0.420 5.160 4.740 -0.001 0.000 0.298 95 N C -0.937 174.619 175.510 0.077 0.000 1.130 95 N CA -0.468 52.647 53.050 0.107 0.000 0.894 95 N CB 1.761 40.263 38.487 0.025 0.000 1.209 95 N HN 0.641 nan 8.380 nan 0.000 0.503 96 T N -1.703 112.761 114.554 -0.149 0.000 2.907 96 T HA 0.647 4.996 4.350 -0.001 0.000 0.292 96 T C -1.112 173.367 174.700 -0.368 0.000 1.043 96 T CA -0.635 61.459 62.100 -0.010 0.000 1.003 96 T CB 0.934 69.905 68.868 0.172 0.000 1.084 96 T HN 0.303 nan 8.240 nan 0.000 0.483 97 Y N 0.453 120.989 120.300 0.394 0.000 2.361 97 Y HA 0.666 5.216 4.550 -0.001 0.000 0.337 97 Y C -0.156 175.979 175.900 0.392 0.000 0.965 97 Y CA -1.256 57.019 58.100 0.291 0.000 1.091 97 Y CB 1.734 40.208 38.460 0.024 0.000 1.182 97 Y HN 0.564 nan 8.280 nan 0.000 0.450 98 I N 2.122 122.961 120.570 0.449 0.000 2.465 98 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 98 I C 0.017 176.312 176.117 0.297 0.000 1.014 98 I CA -0.942 60.507 61.300 0.249 0.000 1.093 98 I CB 2.027 40.001 38.000 -0.043 0.000 1.267 98 I HN 0.576 nan 8.210 nan 0.000 0.431 99 S N 4.459 120.330 115.700 0.286 0.000 2.626 99 S HA -0.085 4.384 4.470 -0.001 0.000 0.303 99 S C 1.084 175.603 174.600 -0.136 0.000 1.256 99 S CA 0.039 58.238 58.200 -0.001 0.000 1.069 99 S CB 0.505 63.829 63.200 0.207 0.000 0.807 99 S HN 0.685 nan 8.310 nan 0.000 0.500 100 K N 5.081 125.310 120.400 -0.284 0.000 2.025 100 K HA 0.001 4.321 4.320 -0.001 0.000 0.207 100 K C 1.832 178.273 176.600 -0.264 0.000 1.049 100 K CA 1.627 57.774 56.287 -0.233 0.000 0.933 100 K CB -0.169 32.183 32.500 -0.247 0.000 0.714 100 K HN 0.586 nan 8.250 nan 0.000 0.438 101 K N 0.111 120.294 120.400 -0.362 0.000 2.032 101 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 101 K C 0.974 177.238 176.600 -0.559 0.000 1.048 101 K CA 1.680 57.662 56.287 -0.508 0.000 0.927 101 K CB -0.534 31.473 32.500 -0.822 0.000 0.712 101 K HN 0.506 nan 8.250 nan 0.000 0.441 102 H N -0.451 118.482 119.070 -0.228 0.000 2.591 102 H HA 0.322 4.878 4.556 -0.001 0.000 0.302 102 H C 1.042 176.122 175.328 -0.413 0.000 1.163 102 H CA -0.029 55.760 56.048 -0.432 0.000 1.049 102 H CB 0.445 29.877 29.762 -0.551 0.000 1.543 102 H HN 0.194 nan 8.280 nan 0.000 0.523 103 A N 1.294 123.974 122.820 -0.234 0.000 1.930 103 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 103 A C 2.169 179.617 177.584 -0.227 0.000 1.176 103 A CA 0.941 52.852 52.037 -0.211 0.000 0.632 103 A CB 0.052 18.952 19.000 -0.167 0.000 0.819 103 A HN 0.496 nan 8.150 nan 0.000 0.445 104 E N 0.691 120.758 120.200 -0.222 0.000 2.515 104 E HA -0.118 4.232 4.350 -0.001 0.000 0.201 104 E C 0.742 177.215 176.600 -0.212 0.000 1.071 104 E CA 1.146 57.435 56.400 -0.186 0.000 0.880 104 E CB -0.266 29.337 29.700 -0.160 0.000 0.828 104 E HN 0.582 nan 8.360 nan 0.000 0.540 105 K N 0.096 120.305 120.400 -0.320 0.000 2.477 105 K HA 0.211 4.531 4.320 -0.001 0.000 0.208 105 K C -0.603 175.851 176.600 -0.243 0.000 1.117 105 K CA 0.016 56.095 56.287 -0.347 0.000 1.039 105 K CB 0.280 32.337 32.500 -0.738 0.000 0.937 105 K HN 0.055 nan 8.250 nan 0.000 0.570 106 N N 0.706 119.257 118.700 -0.249 0.000 2.727 106 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 106 N C -1.503 173.912 175.510 -0.159 0.000 1.040 106 N CA 0.013 52.884 53.050 -0.299 0.000 0.712 106 N CB -0.381 37.999 38.487 -0.179 0.000 0.912 106 N HN 0.197 nan 8.380 nan 0.000 0.545 107 W N 1.584 122.690 121.300 -0.322 0.000 2.367 107 W HA 0.400 5.060 4.660 0.000 0.000 0.329 107 W C 0.070 176.506 176.519 -0.137 0.000 1.066 107 W CA -0.521 56.731 57.345 -0.156 0.000 1.435 107 W CB -0.597 28.850 29.460 -0.020 0.000 1.296 107 W HN 0.057 nan 8.180 nan 0.000 0.401 108 F N 1.505 121.645 119.950 0.317 0.000 2.378 108 F HA 0.373 4.899 4.527 -0.001 0.000 0.325 108 F C 0.675 176.631 175.800 0.260 0.000 1.097 108 F CA -1.067 57.107 58.000 0.289 0.000 1.079 108 F CB 0.448 39.589 39.000 0.234 0.000 1.240 108 F HN -0.302 nan 8.300 nan 0.000 0.519 109 V N 1.883 122.093 119.914 0.494 0.000 2.508 109 V HA 0.572 4.692 4.120 -0.001 0.000 0.281 109 V C 0.468 176.816 176.094 0.423 0.000 1.041 109 V CA 0.044 62.515 62.300 0.284 0.000 1.016 109 V CB 0.371 32.173 31.823 -0.034 0.000 0.984 109 V HN 0.912 nan 8.190 nan 0.000 0.478 110 G N 4.422 113.411 108.800 0.314 0.000 2.725 110 G HA2 0.771 4.731 3.960 -0.001 0.000 0.288 110 G HA3 0.771 4.731 3.960 -0.001 0.000 0.288 110 G C -1.675 173.342 174.900 0.195 0.000 1.399 110 G CA -0.766 44.511 45.100 0.295 0.000 0.859 110 G HN 0.550 nan 8.290 nan 0.000 0.479 111 L N 0.664 121.938 121.223 0.086 0.000 2.439 111 L HA 0.408 4.748 4.340 -0.001 0.000 0.270 111 L C -0.007 176.830 176.870 -0.054 0.000 0.972 111 L CA -0.872 53.974 54.840 0.011 0.000 0.836 111 L CB 2.408 44.476 42.059 0.016 0.000 1.255 111 L HN 0.464 nan 8.230 nan 0.000 0.404 112 K N 1.680 122.040 120.400 -0.067 0.000 2.286 112 K HA 0.100 4.420 4.320 -0.001 0.000 0.256 112 K C 0.774 177.331 176.600 -0.071 0.000 0.999 112 K CA -0.195 56.053 56.287 -0.065 0.000 0.908 112 K CB 0.906 33.370 32.500 -0.059 0.000 0.981 112 K HN 0.437 nan 8.250 nan 0.000 0.500 113 K N 1.081 121.460 120.400 -0.035 0.000 2.281 113 K HA -0.191 4.128 4.320 -0.001 0.000 0.203 113 K C 1.202 177.834 176.600 0.053 0.000 1.046 113 K CA 1.717 58.014 56.287 0.016 0.000 0.938 113 K CB -0.248 32.251 32.500 -0.002 0.000 0.737 113 K HN 0.630 nan 8.250 nan 0.000 0.458 114 N N -0.978 117.702 118.700 -0.033 0.000 2.314 114 N HA 0.022 4.762 4.740 -0.001 0.000 0.200 114 N C 0.956 176.329 175.510 -0.229 0.000 1.135 114 N CA 0.376 53.402 53.050 -0.040 0.000 0.835 114 N CB 0.804 39.273 38.487 -0.030 0.000 0.989 114 N HN 0.154 nan 8.380 nan 0.000 0.478 115 G N 0.289 108.738 108.800 -0.585 0.000 2.345 115 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 115 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 115 G C 0.151 174.829 174.900 -0.370 0.000 1.058 115 G CA 0.033 44.605 45.100 -0.879 0.000 0.632 115 G HN 0.396 nan 8.290 nan 0.000 0.508 116 S N 0.765 116.342 115.700 -0.205 0.000 2.576 116 S HA 0.410 4.880 4.470 -0.001 0.000 0.272 116 S C 1.063 175.614 174.600 -0.082 0.000 1.352 116 S CA 0.245 58.379 58.200 -0.109 0.000 1.021 116 S CB 0.719 63.874 63.200 -0.073 0.000 0.887 116 S HN 0.766 nan 8.310 nan 0.000 0.542 117 C N 2.610 121.887 119.300 -0.038 0.000 2.595 117 C HA 0.346 4.805 4.460 -0.001 0.000 0.384 117 C C 1.066 176.051 174.990 -0.008 0.000 1.289 117 C CA -0.713 58.302 59.018 -0.004 0.000 2.372 117 C CB -0.316 27.432 27.740 0.014 0.000 2.593 117 C HN 0.711 nan 8.230 nan 0.000 0.639 118 K N 0.672 121.078 120.400 0.011 0.000 2.106 118 K HA 0.450 4.770 4.320 -0.001 0.000 0.246 118 K C -0.165 176.418 176.600 -0.027 0.000 0.987 118 K CA -0.431 55.853 56.287 -0.004 0.000 0.904 118 K CB 0.825 33.336 32.500 0.018 0.000 1.071 118 K HN 0.621 nan 8.250 nan 0.000 0.453 119 R N 0.146 120.595 120.500 -0.084 0.000 2.474 119 R HA 0.160 4.500 4.340 -0.001 0.000 0.295 119 R C 1.280 177.399 176.300 -0.301 0.000 0.980 119 R CA -0.372 55.623 56.100 -0.176 0.000 0.934 119 R CB 1.167 31.344 30.300 -0.204 0.000 1.101 119 R HN 0.899 nan 8.270 nan 0.000 0.469 120 G N 3.495 111.994 108.800 -0.502 0.000 2.681 120 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.220 120 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.220 120 G C -0.995 173.309 174.900 -0.993 0.000 1.210 120 G CA 0.878 45.468 45.100 -0.850 0.000 0.783 120 G HN 0.475 nan 8.290 nan 0.000 0.609 121 P HA -0.136 nan 4.420 nan 0.000 0.218 121 P C 1.882 179.051 177.300 -0.218 0.000 1.152 121 P CA 1.217 64.040 63.100 -0.461 0.000 0.857 121 P CB -0.012 31.495 31.700 -0.322 0.000 0.787 122 R N -0.890 119.503 120.500 -0.178 0.000 2.299 122 R HA 0.072 4.411 4.340 -0.001 0.000 0.197 122 R C 0.885 177.202 176.300 0.029 0.000 0.971 122 R CA 0.646 56.741 56.100 -0.007 0.000 1.030 122 R CB -1.027 29.277 30.300 0.007 0.000 0.932 122 R HN 0.346 nan 8.270 nan 0.000 0.477 123 T N -1.326 113.176 114.554 -0.088 0.000 2.918 123 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 123 T C -0.416 174.213 174.700 -0.118 0.000 1.001 123 T CA -0.529 61.620 62.100 0.080 0.000 1.041 123 T CB 1.569 70.613 68.868 0.294 0.000 1.028 123 T HN 0.219 nan 8.240 nan 0.000 0.511 124 H N -1.044 118.199 119.070 0.289 0.000 3.094 124 H HA 0.317 4.873 4.556 -0.001 0.000 0.346 124 H C -1.562 173.852 175.328 0.144 0.000 1.238 124 H CA -0.867 55.375 56.048 0.323 0.000 1.209 124 H CB 0.733 30.604 29.762 0.181 0.000 1.911 124 H HN 0.813 nan 8.280 nan 0.000 0.540 125 Y N 1.709 122.132 120.300 0.205 0.000 2.632 125 Y HA 0.337 4.887 4.550 -0.001 0.000 0.329 125 Y C 1.134 177.026 175.900 -0.014 0.000 1.174 125 Y CA 1.685 59.764 58.100 -0.035 0.000 1.469 125 Y CB -0.078 38.503 38.460 0.203 0.000 1.242 125 Y HN 0.924 nan 8.280 nan 0.000 0.540 126 G N 3.987 112.689 108.800 -0.163 0.000 2.296 126 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.188 126 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.188 126 G C -0.082 174.726 174.900 -0.153 0.000 1.000 126 G CA -0.174 44.808 45.100 -0.197 0.000 0.672 126 G HN 0.631 nan 8.290 nan 0.000 0.483 127 Q N 0.241 119.959 119.800 -0.137 0.000 2.260 127 Q HA 0.554 4.894 4.340 -0.001 0.000 0.238 127 Q C 0.885 176.771 176.000 -0.190 0.000 0.948 127 Q CA -0.641 55.085 55.803 -0.128 0.000 0.895 127 Q CB 0.990 29.683 28.738 -0.075 0.000 1.218 127 Q HN 0.014 nan 8.270 nan 0.000 0.470 128 K N 0.680 120.969 120.400 -0.185 0.000 2.243 128 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 128 K C 1.656 178.089 176.600 -0.278 0.000 1.051 128 K CA 0.779 56.914 56.287 -0.253 0.000 0.970 128 K CB -0.200 32.167 32.500 -0.221 0.000 0.755 128 K HN 0.673 nan 8.250 nan 0.000 0.465 129 A N 2.143 124.843 122.820 -0.199 0.000 2.139 129 A HA -0.119 4.201 4.320 -0.001 0.000 0.221 129 A C 1.868 179.321 177.584 -0.218 0.000 1.159 129 A CA 1.191 53.117 52.037 -0.185 0.000 0.662 129 A CB -0.802 18.147 19.000 -0.085 0.000 0.796 129 A HN 0.470 nan 8.150 nan 0.000 0.463 130 I N -3.494 116.935 120.570 -0.236 0.000 3.914 130 I HA 0.409 4.579 4.170 -0.001 0.000 0.333 130 I C -0.586 175.425 176.117 -0.176 0.000 1.449 130 I CA -0.299 60.920 61.300 -0.135 0.000 1.135 130 I CB -0.021 37.795 38.000 -0.307 0.000 1.073 130 I HN -0.034 nan 8.210 nan 0.000 0.401 131 L N 1.910 122.859 121.223 -0.455 0.000 2.287 131 L HA 0.545 4.885 4.340 -0.001 0.000 0.287 131 L C -1.100 175.482 176.870 -0.480 0.000 1.022 131 L CA -0.380 54.236 54.840 -0.374 0.000 0.814 131 L CB 1.308 42.984 42.059 -0.638 0.000 1.217 131 L HN 0.021 nan 8.230 nan 0.000 0.420 132 F N 3.461 123.586 119.950 0.291 0.000 2.563 132 F HA 0.614 5.140 4.527 -0.001 0.000 0.316 132 F C -0.276 175.777 175.800 0.422 0.000 1.076 132 F CA -0.565 57.652 58.000 0.360 0.000 0.921 132 F CB 1.990 41.227 39.000 0.395 0.000 1.209 132 F HN 0.159 nan 8.300 nan 0.000 0.462 133 L N 4.694 126.279 121.223 0.602 0.000 2.362 133 L HA 0.498 4.837 4.340 -0.001 0.000 0.275 133 L C -2.529 174.572 176.870 0.385 0.000 0.998 133 L CA -2.030 53.058 54.840 0.413 0.000 0.820 133 L CB 2.577 44.816 42.059 0.300 0.000 1.270 133 L HN 0.291 nan 8.230 nan 0.000 0.415 134 P HA 0.258 nan 4.420 nan 0.000 0.282 134 P C -1.037 176.349 177.300 0.143 0.000 1.274 134 P CA -0.156 63.071 63.100 0.211 0.000 0.770 134 P CB 0.959 32.752 31.700 0.155 0.000 0.867 135 L N 6.006 127.312 121.223 0.139 0.000 2.344 135 L HA 0.522 4.861 4.340 -0.001 0.000 0.272 135 L C -2.122 174.759 176.870 0.019 0.000 1.035 135 L CA -2.847 52.035 54.840 0.070 0.000 0.807 135 L CB 1.184 43.294 42.059 0.084 0.000 1.237 135 L HN 0.126 nan 8.230 nan 0.000 0.442 136 P HA 0.042 nan 4.420 nan 0.000 0.269 136 P C -0.087 177.183 177.300 -0.050 0.000 1.215 136 P CA -0.296 62.792 63.100 -0.020 0.000 0.780 136 P CB 0.548 32.237 31.700 -0.018 0.000 0.898 137 V N 0.000 119.878 119.914 -0.061 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 137 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556