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 1e0o_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 0.000 176.598 176.600 -0.003 0.000 0.988 10 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 10 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 11 P HA 0.686 nan 4.420 nan 0.000 0.284 11 P C -0.980 176.318 177.300 -0.003 0.000 1.258 11 P CA -0.598 62.496 63.100 -0.010 0.000 0.824 11 P CB 0.924 32.609 31.700 -0.025 0.000 1.038 12 K N 0.386 120.792 120.400 0.011 0.000 2.466 12 K HA 0.614 4.934 4.320 0.000 0.000 0.260 12 K C -0.853 175.769 176.600 0.036 0.000 1.011 12 K CA -0.872 55.431 56.287 0.027 0.000 0.871 12 K CB 1.672 34.205 32.500 0.055 0.000 1.404 12 K HN 0.275 nan 8.250 nan 0.000 0.450 13 L N 1.539 122.795 121.223 0.055 0.000 2.334 13 L HA 0.497 4.837 4.340 0.000 0.000 0.272 13 L C -0.193 176.819 176.870 0.237 0.000 1.020 13 L CA -0.938 53.956 54.840 0.090 0.000 0.812 13 L CB 0.926 42.966 42.059 -0.031 0.000 1.264 13 L HN 0.372 nan 8.230 nan 0.000 0.439 14 L N 2.568 123.982 121.223 0.319 0.000 2.719 14 L HA 0.258 4.598 4.340 0.000 0.000 0.236 14 L C -0.587 176.640 176.870 0.596 0.000 1.221 14 L CA -0.567 54.518 54.840 0.408 0.000 1.048 14 L CB -0.010 42.200 42.059 0.251 0.000 1.364 14 L HN 0.492 nan 8.230 nan 0.000 0.447 15 Y N 1.301 121.821 120.300 0.367 0.000 2.729 15 Y HA -0.085 4.465 4.550 0.000 0.000 0.331 15 Y C 0.343 176.167 175.900 -0.126 0.000 1.208 15 Y CA 0.138 58.330 58.100 0.154 0.000 1.521 15 Y CB 0.475 39.015 38.460 0.133 0.000 1.233 15 Y HN 0.447 nan 8.280 nan 0.000 0.539 16 C N 7.119 126.068 119.300 -0.584 0.000 2.330 16 C HA 0.348 4.808 4.460 0.000 0.000 0.344 16 C C 1.592 176.119 174.990 -0.772 0.000 1.273 16 C CA 0.175 58.642 59.018 -0.918 0.000 1.879 16 C CB -0.519 26.647 27.740 -0.956 0.000 2.376 16 C HN 1.084 nan 8.230 nan 0.000 0.534 17 S N 4.743 120.146 115.700 -0.495 0.000 2.355 17 S HA -0.164 4.306 4.470 0.000 0.000 0.222 17 S C 1.741 176.144 174.600 -0.328 0.000 1.031 17 S CA 1.594 59.612 58.200 -0.303 0.000 0.993 17 S CB -0.582 62.404 63.200 -0.358 0.000 0.859 17 S HN 0.879 nan 8.310 nan 0.000 0.453 18 N N 2.677 121.169 118.700 -0.346 0.000 2.023 18 N HA -0.116 4.624 4.740 0.000 0.000 0.200 18 N C 1.754 177.143 175.510 -0.202 0.000 1.048 18 N CA 2.354 55.254 53.050 -0.249 0.000 0.872 18 N CB -1.257 37.089 38.487 -0.236 0.000 1.070 18 N HN 0.569 nan 8.380 nan 0.000 0.441 19 G N -2.625 106.071 108.800 -0.174 0.000 2.662 19 G HA2 0.281 4.241 3.960 0.000 0.000 0.212 19 G HA3 0.281 4.241 3.960 0.000 0.000 0.212 19 G C 0.665 175.284 174.900 -0.467 0.000 1.141 19 G CA 0.608 45.652 45.100 -0.093 0.000 0.797 19 G HN 0.762 nan 8.290 nan 0.000 0.531 20 G N -0.203 108.218 108.800 -0.632 0.000 2.204 20 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 20 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 20 G C -0.177 174.034 174.900 -1.149 0.000 1.062 20 G CA 0.142 44.609 45.100 -1.055 0.000 0.798 20 G HN 0.751 nan 8.290 nan 0.000 0.496 21 H N -1.390 117.200 119.070 -0.801 0.000 2.651 21 H HA 0.752 5.308 4.556 0.000 0.000 0.353 21 H C -0.028 174.987 175.328 -0.522 0.000 1.178 21 H CA -0.804 54.895 56.048 -0.582 0.000 1.224 21 H CB 0.801 30.385 29.762 -0.296 0.000 1.702 21 H HN 0.107 nan 8.280 nan 0.000 0.550 22 F N 0.651 120.651 119.950 0.082 0.000 2.379 22 F HA 0.207 4.734 4.527 -0.000 0.000 0.332 22 F C 0.072 175.952 175.800 0.133 0.000 1.096 22 F CA -0.898 57.176 58.000 0.124 0.000 1.105 22 F CB 0.552 39.632 39.000 0.133 0.000 1.189 22 F HN 0.239 nan 8.300 nan 0.000 0.515 23 L N 3.969 125.416 121.223 0.373 0.000 2.360 23 L HA 0.332 4.672 4.340 0.000 0.000 0.276 23 L C -0.070 176.923 176.870 0.205 0.000 1.121 23 L CA 0.290 55.291 54.840 0.269 0.000 0.845 23 L CB 0.055 42.268 42.059 0.256 0.000 1.143 23 L HN 0.656 nan 8.230 nan 0.000 0.452 24 R N 4.941 125.538 120.500 0.162 0.000 2.686 24 R HA 0.669 5.009 4.340 0.000 0.000 0.286 24 R C -1.484 174.895 176.300 0.132 0.000 0.969 24 R CA -0.694 55.497 56.100 0.152 0.000 0.898 24 R CB 1.276 31.670 30.300 0.156 0.000 1.183 24 R HN 0.683 nan 8.270 nan 0.000 0.456 25 I N 5.668 126.331 120.570 0.155 0.000 2.382 25 I HA 0.270 4.440 4.170 0.000 0.000 0.286 25 I C -0.314 175.925 176.117 0.203 0.000 1.002 25 I CA -0.710 60.686 61.300 0.159 0.000 1.135 25 I CB 1.702 39.793 38.000 0.152 0.000 1.288 25 I HN 0.432 nan 8.210 nan 0.000 0.448 26 L N 7.588 128.893 121.223 0.137 0.000 2.418 26 L HA 0.301 4.641 4.340 0.000 0.000 0.265 26 L C -1.458 175.483 176.870 0.117 0.000 1.143 26 L CA -1.460 53.422 54.840 0.070 0.000 0.809 26 L CB 0.540 42.604 42.059 0.008 0.000 1.124 26 L HN 0.322 nan 8.230 nan 0.000 0.456 27 P HA -0.128 nan 4.420 nan 0.000 0.219 27 P C 0.896 178.244 177.300 0.079 0.000 1.146 27 P CA 1.550 64.724 63.100 0.123 0.000 0.808 27 P CB -0.027 31.729 31.700 0.094 0.000 0.779 28 D N -1.419 119.008 120.400 0.045 0.000 2.392 28 D HA 0.104 4.744 4.640 0.000 0.000 0.228 28 D C 1.648 177.986 176.300 0.064 0.000 1.003 28 D CA 0.858 54.882 54.000 0.040 0.000 0.917 28 D CB -1.383 39.429 40.800 0.020 0.000 0.890 28 D HN 0.246 nan 8.370 nan 0.000 0.532 29 G N -0.529 108.329 108.800 0.097 0.000 2.189 29 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 29 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 29 G C 0.803 175.794 174.900 0.152 0.000 0.975 29 G CA 0.837 46.019 45.100 0.136 0.000 0.644 29 G HN 0.878 nan 8.290 nan 0.000 0.537 30 T N 0.358 114.977 114.554 0.108 0.000 2.913 30 T HA 0.495 4.845 4.350 0.000 0.000 0.297 30 T C 0.304 175.070 174.700 0.109 0.000 1.029 30 T CA -0.077 62.085 62.100 0.103 0.000 1.104 30 T CB 2.523 71.428 68.868 0.061 0.000 0.964 30 T HN 0.504 nan 8.240 nan 0.000 0.532 31 V N 4.675 124.655 119.914 0.111 0.000 2.313 31 V HA 0.356 4.476 4.120 0.000 0.000 0.278 31 V C 0.046 176.175 176.094 0.060 0.000 1.017 31 V CA -0.688 61.670 62.300 0.096 0.000 0.823 31 V CB 0.797 32.685 31.823 0.108 0.000 1.010 31 V HN 1.034 nan 8.190 nan 0.000 0.443 32 D N 3.791 124.220 120.400 0.048 0.000 2.697 32 D HA 0.741 5.381 4.640 0.000 0.000 0.214 32 D C 0.064 176.367 176.300 0.005 0.000 1.252 32 D CA -0.465 53.539 54.000 0.007 0.000 1.090 32 D CB 1.845 42.643 40.800 -0.003 0.000 1.203 32 D HN 0.632 nan 8.370 nan 0.000 0.626 33 G N -1.401 107.378 108.800 -0.035 0.000 2.761 33 G HA2 0.454 4.414 3.960 0.000 0.000 0.296 33 G HA3 0.454 4.414 3.960 0.000 0.000 0.296 33 G C -1.060 173.855 174.900 0.026 0.000 1.416 33 G CA -0.105 44.986 45.100 -0.015 0.000 1.105 33 G HN 0.575 nan 8.290 nan 0.000 0.565 34 T N -0.473 114.185 114.554 0.173 0.000 2.768 34 T HA 0.682 5.032 4.350 0.000 0.000 0.268 34 T C 0.778 175.608 174.700 0.215 0.000 0.969 34 T CA -0.541 61.690 62.100 0.217 0.000 1.008 34 T CB 1.378 70.370 68.868 0.206 0.000 1.371 34 T HN 0.440 nan 8.240 nan 0.000 0.587 35 R N -0.745 119.855 120.500 0.167 0.000 2.551 35 R HA 0.224 4.564 4.340 0.000 0.000 0.316 35 R C -0.002 176.443 176.300 0.241 0.000 0.934 35 R CA 0.412 56.525 56.100 0.023 0.000 1.117 35 R CB 0.031 30.268 30.300 -0.105 0.000 1.626 35 R HN 0.744 nan 8.270 nan 0.000 0.513 36 D N 2.294 122.850 120.400 0.261 0.000 2.367 36 D HA 0.056 4.696 4.640 0.000 0.000 0.255 36 D C 0.961 177.415 176.300 0.257 0.000 1.300 36 D CA -0.239 53.890 54.000 0.214 0.000 0.959 36 D CB 0.280 41.164 40.800 0.140 0.000 1.064 36 D HN -0.035 nan 8.370 nan 0.000 0.509 37 R N 0.820 121.485 120.500 0.274 0.000 2.249 37 R HA -0.116 4.224 4.340 0.000 0.000 0.230 37 R C 2.449 178.743 176.300 -0.009 0.000 1.121 37 R CA 1.596 57.763 56.100 0.111 0.000 0.997 37 R CB -0.281 30.107 30.300 0.147 0.000 0.867 37 R HN 0.672 nan 8.270 nan 0.000 0.465 38 S N -0.369 115.357 115.700 0.043 0.000 2.446 38 S HA -0.046 4.424 4.470 0.000 0.000 0.225 38 S C 0.814 175.431 174.600 0.028 0.000 1.016 38 S CA -0.261 57.954 58.200 0.025 0.000 0.943 38 S CB -0.014 63.209 63.200 0.039 0.000 0.786 38 S HN 0.171 nan 8.310 nan 0.000 0.508 39 D N 1.516 121.948 120.400 0.054 0.000 2.601 39 D HA 0.061 4.701 4.640 0.000 0.000 0.229 39 D C 1.274 177.613 176.300 0.065 0.000 1.140 39 D CA 1.103 55.151 54.000 0.080 0.000 0.862 39 D CB 0.699 41.567 40.800 0.113 0.000 1.192 39 D HN 0.511 nan 8.370 nan 0.000 0.480 40 Q N 2.983 122.860 119.800 0.127 0.000 2.259 40 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 40 Q C 1.516 177.538 176.000 0.036 0.000 0.938 40 Q CA 1.021 56.867 55.803 0.072 0.000 0.872 40 Q CB -0.623 28.162 28.738 0.077 0.000 0.971 40 Q HN 0.691 nan 8.270 nan 0.000 0.494 41 H N 0.448 119.528 119.070 0.017 0.000 2.933 41 H HA 0.322 4.878 4.556 -0.000 0.000 0.306 41 H C 1.229 176.579 175.328 0.038 0.000 1.142 41 H CA 0.709 56.774 56.048 0.028 0.000 1.193 41 H CB -0.489 29.298 29.762 0.041 0.000 1.330 41 H HN 0.763 nan 8.280 nan 0.000 0.585 42 I N -4.683 115.935 120.570 0.079 0.000 4.774 42 I HA 0.120 4.290 4.170 0.000 0.000 0.330 42 I C 0.481 176.595 176.117 -0.005 0.000 1.287 42 I CA -0.204 61.132 61.300 0.060 0.000 1.311 42 I CB 0.255 38.274 38.000 0.032 0.000 1.315 42 I HN -0.146 nan 8.210 nan 0.000 0.459 43 Q N 3.808 123.580 119.800 -0.046 0.000 2.871 43 Q HA 0.217 4.557 4.340 0.000 0.000 0.218 43 Q C -0.127 175.850 176.000 -0.038 0.000 1.204 43 Q CA 0.300 56.068 55.803 -0.058 0.000 0.922 43 Q CB -0.353 28.344 28.738 -0.069 0.000 1.751 43 Q HN 0.541 nan 8.270 nan 0.000 0.476 44 L N 0.868 122.086 121.223 -0.008 0.000 2.492 44 L HA -0.002 4.338 4.340 0.000 0.000 0.280 44 L C 0.801 177.664 176.870 -0.011 0.000 1.240 44 L CA 0.384 55.223 54.840 -0.000 0.000 0.831 44 L CB -0.012 42.073 42.059 0.043 0.000 1.100 44 L HN 0.406 nan 8.230 nan 0.000 0.505 45 Q N 3.687 123.471 119.800 -0.028 0.000 2.394 45 Q HA 0.534 4.874 4.340 0.000 0.000 0.261 45 Q C -0.929 175.065 176.000 -0.010 0.000 1.023 45 Q CA -0.432 55.353 55.803 -0.030 0.000 0.720 45 Q CB 1.195 29.893 28.738 -0.066 0.000 1.241 45 Q HN 0.590 nan 8.270 nan 0.000 0.483 46 L N 1.674 122.910 121.223 0.021 0.000 2.331 46 L HA 0.708 5.048 4.340 0.000 0.000 0.278 46 L C 0.499 177.393 176.870 0.040 0.000 1.106 46 L CA -0.511 54.351 54.840 0.037 0.000 0.824 46 L CB 1.760 43.843 42.059 0.040 0.000 1.142 46 L HN 0.637 nan 8.230 nan 0.000 0.443 47 S N 2.141 117.886 115.700 0.075 0.000 2.549 47 S HA 0.829 5.299 4.470 0.000 0.000 0.280 47 S C -0.942 173.711 174.600 0.089 0.000 1.109 47 S CA -0.514 57.748 58.200 0.103 0.000 0.905 47 S CB 1.813 65.114 63.200 0.169 0.000 1.081 47 S HN 0.645 nan 8.310 nan 0.000 0.477 48 A N 2.770 125.621 122.820 0.051 0.000 2.331 48 A HA 0.679 4.999 4.320 0.000 0.000 0.320 48 A C 0.434 178.019 177.584 0.001 0.000 1.138 48 A CA -0.466 51.560 52.037 -0.017 0.000 0.790 48 A CB 1.242 20.221 19.000 -0.035 0.000 1.206 48 A HN 0.872 nan 8.150 nan 0.000 0.470 49 E N 1.696 121.847 120.200 -0.081 0.000 2.013 49 E HA 0.077 4.427 4.350 0.000 0.000 0.194 49 E C 0.853 177.430 176.600 -0.039 0.000 0.973 49 E CA 1.688 58.063 56.400 -0.043 0.000 0.842 49 E CB -0.030 29.579 29.700 -0.152 0.000 0.801 49 E HN 0.654 nan 8.360 nan 0.000 0.476 50 S N -0.819 114.837 115.700 -0.073 0.000 2.690 50 S HA 0.441 4.911 4.470 0.000 0.000 0.285 50 S C -0.591 173.975 174.600 -0.058 0.000 1.135 50 S CA -0.797 57.371 58.200 -0.053 0.000 1.020 50 S CB 1.364 64.529 63.200 -0.059 0.000 1.159 50 S HN 0.115 nan 8.310 nan 0.000 0.534 51 V N 1.388 121.275 119.914 -0.045 0.000 2.488 51 V HA 0.533 4.653 4.120 0.000 0.000 0.277 51 V C 1.181 177.243 176.094 -0.052 0.000 1.046 51 V CA 0.914 63.189 62.300 -0.042 0.000 0.986 51 V CB -0.124 31.683 31.823 -0.027 0.000 0.989 51 V HN 1.245 nan 8.190 nan 0.000 0.475 52 G N 4.102 112.865 108.800 -0.062 0.000 2.175 52 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 52 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 52 G C -0.046 174.792 174.900 -0.104 0.000 0.982 52 G CA -0.060 44.999 45.100 -0.068 0.000 0.641 52 G HN 0.651 nan 8.290 nan 0.000 0.527 53 E N 0.130 120.251 120.200 -0.133 0.000 2.191 53 E HA 0.563 4.913 4.350 0.000 0.000 0.263 53 E C -0.044 176.409 176.600 -0.244 0.000 0.881 53 E CA -0.573 55.712 56.400 -0.193 0.000 0.757 53 E CB 2.699 32.275 29.700 -0.207 0.000 1.147 53 E HN 0.625 nan 8.360 nan 0.000 0.414 54 V N 0.020 119.772 119.914 -0.270 0.000 3.102 54 V HA 0.565 4.685 4.120 0.000 0.000 0.312 54 V C -1.256 174.706 176.094 -0.220 0.000 1.135 54 V CA -1.032 61.126 62.300 -0.237 0.000 1.022 54 V CB 1.357 33.067 31.823 -0.189 0.000 1.056 54 V HN 0.500 nan 8.190 nan 0.000 0.436 55 Y N 1.424 121.755 120.300 0.051 0.000 2.331 55 Y HA 0.730 5.280 4.550 -0.000 0.000 0.334 55 Y C -0.087 175.840 175.900 0.046 0.000 0.960 55 Y CA -1.317 56.849 58.100 0.111 0.000 1.130 55 Y CB 1.875 40.431 38.460 0.160 0.000 1.164 55 Y HN 0.541 nan 8.280 nan 0.000 0.458 56 I N 3.688 124.406 120.570 0.247 0.000 2.359 56 I HA 0.613 4.783 4.170 0.000 0.000 0.284 56 I C -0.125 175.969 176.117 -0.037 0.000 1.018 56 I CA -0.658 60.700 61.300 0.097 0.000 1.173 56 I CB 0.535 38.613 38.000 0.131 0.000 1.326 56 I HN 0.571 nan 8.210 nan 0.000 0.462 57 K N 3.234 123.507 120.400 -0.213 0.000 2.318 57 K HA 0.709 5.029 4.320 0.000 0.000 0.249 57 K C -0.241 176.235 176.600 -0.206 0.000 0.942 57 K CA -0.710 55.340 56.287 -0.395 0.000 0.808 57 K CB 1.649 33.549 32.500 -1.001 0.000 1.189 57 K HN 0.535 nan 8.250 nan 0.000 0.428 58 S N 1.406 117.021 115.700 -0.142 0.000 2.488 58 S HA 0.106 4.576 4.470 0.000 0.000 0.278 58 S C 0.838 175.365 174.600 -0.121 0.000 1.259 58 S CA -0.231 57.909 58.200 -0.101 0.000 1.061 58 S CB 0.677 63.834 63.200 -0.071 0.000 0.910 58 S HN 0.645 nan 8.310 nan 0.000 0.491 59 T N 2.377 116.865 114.554 -0.110 0.000 3.320 59 T HA -0.008 4.342 4.350 0.000 0.000 0.258 59 T C 1.174 175.811 174.700 -0.105 0.000 1.176 59 T CA 0.670 62.714 62.100 -0.094 0.000 1.037 59 T CB -0.138 68.687 68.868 -0.073 0.000 0.958 59 T HN 0.571 nan 8.240 nan 0.000 0.545 60 E N 1.131 121.241 120.200 -0.151 0.000 2.870 60 E HA 0.049 4.399 4.350 0.000 0.000 0.185 60 E C 2.084 178.612 176.600 -0.120 0.000 1.084 60 E CA 0.772 57.063 56.400 -0.180 0.000 1.246 60 E CB -0.309 29.159 29.700 -0.387 0.000 1.382 60 E HN 0.276 nan 8.360 nan 0.000 0.492 61 T N -1.511 112.966 114.554 -0.127 0.000 3.188 61 T HA 0.253 4.603 4.350 0.000 0.000 0.250 61 T C 1.277 175.991 174.700 0.024 0.000 1.077 61 T CA 0.596 62.694 62.100 -0.005 0.000 0.967 61 T CB -0.478 68.436 68.868 0.077 0.000 1.006 61 T HN 0.430 nan 8.240 nan 0.000 0.552 62 G N 1.506 110.296 108.800 -0.016 0.000 2.380 62 G HA2 -0.302 3.658 3.960 0.000 0.000 0.298 62 G HA3 -0.302 3.658 3.960 0.000 0.000 0.298 62 G C -0.099 174.837 174.900 0.060 0.000 0.989 62 G CA 0.551 45.650 45.100 -0.003 0.000 0.836 62 G HN 0.701 nan 8.290 nan 0.000 0.511 63 Q N -1.089 118.749 119.800 0.064 0.000 2.293 63 Q HA 0.445 4.785 4.340 0.000 0.000 0.251 63 Q C -0.550 175.516 176.000 0.110 0.000 0.930 63 Q CA -0.421 55.488 55.803 0.177 0.000 0.893 63 Q CB 0.684 29.525 28.738 0.172 0.000 1.215 63 Q HN 0.384 nan 8.270 nan 0.000 0.425 64 Y N 1.612 121.962 120.300 0.082 0.000 2.350 64 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 64 Y C 0.020 176.008 175.900 0.147 0.000 1.006 64 Y CA -0.996 57.165 58.100 0.101 0.000 1.166 64 Y CB 0.445 38.929 38.460 0.040 0.000 1.168 64 Y HN 0.512 nan 8.280 nan 0.000 0.502 65 L N 3.977 125.370 121.223 0.285 0.000 2.601 65 L HA 0.359 4.699 4.340 0.000 0.000 0.277 65 L C -0.018 177.102 176.870 0.416 0.000 1.219 65 L CA 0.471 55.493 54.840 0.305 0.000 0.915 65 L CB -0.602 41.614 42.059 0.262 0.000 1.160 65 L HN 0.725 nan 8.230 nan 0.000 0.494 66 A N 6.496 129.374 122.820 0.097 0.000 2.532 66 A HA 0.828 5.148 4.320 0.000 0.000 0.290 66 A C -0.991 176.400 177.584 -0.322 0.000 1.143 66 A CA -0.723 51.186 52.037 -0.214 0.000 0.728 66 A CB 1.538 20.137 19.000 -0.668 0.000 1.317 66 A HN 0.769 nan 8.150 nan 0.000 0.414 67 M N 2.383 121.863 119.600 -0.200 0.000 2.124 67 M HA 0.341 4.821 4.480 0.000 0.000 0.280 67 M C -1.182 175.279 176.300 0.268 0.000 0.954 67 M CA -0.597 54.757 55.300 0.090 0.000 0.958 67 M CB 1.159 33.991 32.600 0.386 0.000 1.611 67 M HN 0.984 nan 8.290 nan 0.000 0.449 68 D N 2.608 123.278 120.400 0.449 0.000 2.314 68 D HA 0.061 4.701 4.640 0.000 0.000 0.252 68 D C 0.627 177.172 176.300 0.409 0.000 1.295 68 D CA 0.052 54.371 54.000 0.532 0.000 0.995 68 D CB 0.157 41.250 40.800 0.488 0.000 1.125 68 D HN 0.589 nan 8.370 nan 0.000 0.537 69 T N -2.002 112.733 114.554 0.301 0.000 3.098 69 T HA 0.069 4.419 4.350 0.000 0.000 0.266 69 T C 1.193 175.979 174.700 0.142 0.000 1.145 69 T CA 1.399 63.597 62.100 0.164 0.000 1.092 69 T CB -0.867 68.111 68.868 0.184 0.000 0.908 69 T HN 0.649 nan 8.240 nan 0.000 0.526 70 D N 0.504 121.014 120.400 0.184 0.000 2.431 70 D HA 0.464 5.104 4.640 0.000 0.000 0.213 70 D C 1.180 177.447 176.300 -0.056 0.000 1.130 70 D CA 0.074 54.150 54.000 0.126 0.000 0.834 70 D CB -0.511 40.328 40.800 0.065 0.000 0.985 70 D HN 0.460 nan 8.370 nan 0.000 0.504 71 G N 0.567 109.434 108.800 0.112 0.000 2.368 71 G HA2 -0.079 3.881 3.960 0.000 0.000 0.290 71 G HA3 -0.079 3.881 3.960 0.000 0.000 0.290 71 G C -0.028 174.868 174.900 -0.007 0.000 1.098 71 G CA 0.075 45.147 45.100 -0.047 0.000 1.073 71 G HN 0.791 nan 8.290 nan 0.000 0.511 72 L N 0.855 122.161 121.223 0.137 0.000 2.415 72 L HA 0.437 4.777 4.340 0.000 0.000 0.268 72 L C 0.899 177.898 176.870 0.215 0.000 0.984 72 L CA -1.018 53.910 54.840 0.146 0.000 0.853 72 L CB 1.394 43.546 42.059 0.156 0.000 1.215 72 L HN 0.161 nan 8.230 nan 0.000 0.419 73 L N 4.051 125.366 121.223 0.154 0.000 2.485 73 L HA 0.162 4.502 4.340 0.000 0.000 0.275 73 L C -0.548 176.455 176.870 0.222 0.000 1.207 73 L CA 0.284 55.205 54.840 0.134 0.000 0.855 73 L CB -0.078 42.036 42.059 0.092 0.000 1.114 73 L HN 0.505 nan 8.230 nan 0.000 0.485 74 Y N -0.038 120.361 120.300 0.166 0.000 2.624 74 Y HA 0.647 5.197 4.550 0.000 0.000 0.334 74 Y C -0.335 175.660 175.900 0.158 0.000 1.155 74 Y CA -1.766 56.416 58.100 0.138 0.000 1.046 74 Y CB 1.058 39.590 38.460 0.120 0.000 1.316 74 Y HN 0.464 nan 8.280 nan 0.000 0.457 75 G N 1.658 110.725 108.800 0.445 0.000 2.356 75 G HA2 0.459 4.419 3.960 0.000 0.000 0.312 75 G HA3 0.459 4.419 3.960 0.000 0.000 0.312 75 G C -0.850 174.303 174.900 0.421 0.000 1.096 75 G CA -0.329 44.981 45.100 0.349 0.000 0.950 75 G HN 0.742 nan 8.290 nan 0.000 0.428 76 S N 1.151 117.116 115.700 0.442 0.000 2.690 76 S HA 0.584 5.054 4.470 0.000 0.000 0.291 76 S C 1.159 175.910 174.600 0.252 0.000 1.138 76 S CA 0.448 58.867 58.200 0.364 0.000 1.013 76 S CB 1.674 65.150 63.200 0.460 0.000 1.053 76 S HN 0.875 nan 8.310 nan 0.000 0.539 77 Q N 0.219 120.115 119.800 0.160 0.000 2.317 77 Q HA 0.222 4.562 4.340 0.000 0.000 0.220 77 Q C 0.786 176.799 176.000 0.020 0.000 0.873 77 Q CA 0.785 56.666 55.803 0.130 0.000 0.936 77 Q CB -0.206 28.587 28.738 0.091 0.000 1.105 77 Q HN 0.869 nan 8.270 nan 0.000 0.520 78 T N -0.154 114.378 114.554 -0.037 0.000 2.801 78 T HA 0.573 4.923 4.350 0.000 0.000 0.306 78 T C -3.004 171.526 174.700 -0.283 0.000 1.020 78 T CA -2.354 59.652 62.100 -0.156 0.000 0.948 78 T CB 1.276 70.097 68.868 -0.078 0.000 0.962 78 T HN 0.028 nan 8.240 nan 0.000 0.465 79 P HA 0.173 nan 4.420 nan 0.000 0.258 79 P C -0.399 176.687 177.300 -0.356 0.000 1.187 79 P CA 0.166 62.769 63.100 -0.829 0.000 0.767 79 P CB 0.169 31.072 31.700 -1.330 0.000 0.770 80 N N 1.031 119.634 118.700 -0.161 0.000 3.039 80 N HA 0.222 4.962 4.740 0.000 0.000 0.257 80 N C 1.135 176.633 175.510 -0.020 0.000 1.497 80 N CA -0.368 52.643 53.050 -0.066 0.000 0.861 80 N CB 0.022 38.483 38.487 -0.045 0.000 1.479 80 N HN 0.148 nan 8.380 nan 0.000 0.547 81 E N -0.606 119.573 120.200 -0.035 0.000 2.271 81 E HA -0.286 4.064 4.350 0.000 0.000 0.209 81 E C 1.534 178.051 176.600 -0.138 0.000 1.046 81 E CA 2.968 59.322 56.400 -0.077 0.000 0.840 81 E CB -1.667 27.987 29.700 -0.076 0.000 0.738 81 E HN 0.887 nan 8.360 nan 0.000 0.470 82 E N -1.383 118.757 120.200 -0.099 0.000 2.476 82 E HA 0.284 4.634 4.350 0.000 0.000 0.191 82 E C 1.601 178.029 176.600 -0.287 0.000 1.064 82 E CA 0.626 56.938 56.400 -0.146 0.000 0.866 82 E CB -0.976 28.735 29.700 0.019 0.000 0.952 82 E HN 0.700 nan 8.360 nan 0.000 0.492 83 C N -0.246 118.918 119.300 -0.226 0.000 3.038 83 C HA 0.425 4.885 4.460 0.000 0.000 0.279 83 C C 0.819 175.587 174.990 -0.369 0.000 1.276 83 C CA -0.536 58.371 59.018 -0.184 0.000 1.697 83 C CB -0.834 27.005 27.740 0.165 0.000 2.032 83 C HN 0.568 nan 8.230 nan 0.000 0.636 84 L N 1.886 122.808 121.223 -0.500 0.000 2.278 84 L HA 0.418 4.758 4.340 0.000 0.000 0.287 84 L C -0.845 175.620 176.870 -0.674 0.000 1.072 84 L CA 0.230 54.739 54.840 -0.552 0.000 0.819 84 L CB 0.306 42.142 42.059 -0.372 0.000 1.176 84 L HN 0.138 nan 8.230 nan 0.000 0.435 85 F N 3.423 123.265 119.950 -0.179 0.000 2.522 85 F HA 0.473 5.000 4.527 0.000 0.000 0.324 85 F C 0.015 175.689 175.800 -0.210 0.000 1.077 85 F CA -0.798 57.114 58.000 -0.147 0.000 0.944 85 F CB 1.578 40.513 39.000 -0.108 0.000 1.175 85 F HN 0.146 nan 8.300 nan 0.000 0.468 86 L N 2.297 123.554 121.223 0.056 0.000 2.270 86 L HA 0.327 4.667 4.340 0.000 0.000 0.286 86 L C 0.140 176.976 176.870 -0.056 0.000 1.059 86 L CA -0.359 54.461 54.840 -0.035 0.000 0.839 86 L CB 0.708 42.756 42.059 -0.017 0.000 1.221 86 L HN 0.658 nan 8.230 nan 0.000 0.431 87 E N 5.265 125.343 120.200 -0.202 0.000 2.290 87 E HA 0.198 4.548 4.350 0.000 0.000 0.277 87 E C -0.558 176.047 176.600 0.009 0.000 1.035 87 E CA -0.337 55.900 56.400 -0.272 0.000 0.873 87 E CB 0.955 30.389 29.700 -0.443 0.000 1.029 87 E HN 0.450 nan 8.360 nan 0.000 0.419 88 R N 4.637 125.243 120.500 0.176 0.000 2.673 88 R HA 0.306 4.646 4.340 0.000 0.000 0.281 88 R C -1.698 174.736 176.300 0.223 0.000 0.991 88 R CA -0.906 55.302 56.100 0.181 0.000 0.896 88 R CB 1.067 31.490 30.300 0.204 0.000 1.201 88 R HN 0.483 nan 8.270 nan 0.000 0.457 89 L N 3.387 124.712 121.223 0.171 0.000 2.255 89 L HA 0.404 4.744 4.340 0.000 0.000 0.289 89 L C -0.621 176.358 176.870 0.182 0.000 1.046 89 L CA -0.023 54.918 54.840 0.168 0.000 0.816 89 L CB 1.147 43.271 42.059 0.107 0.000 1.197 89 L HN 0.616 nan 8.230 nan 0.000 0.427 90 E N 2.210 122.532 120.200 0.203 0.000 2.349 90 E HA 0.145 4.495 4.350 0.000 0.000 0.262 90 E C 0.830 177.555 176.600 0.207 0.000 1.088 90 E CA -0.008 56.509 56.400 0.194 0.000 0.899 90 E CB 0.854 30.630 29.700 0.127 0.000 1.044 90 E HN 0.673 nan 8.360 nan 0.000 0.420 91 E N 1.143 121.454 120.200 0.186 0.000 2.197 91 E HA -0.337 4.013 4.350 0.000 0.000 0.205 91 E C 1.012 177.679 176.600 0.113 0.000 1.029 91 E CA 1.836 58.336 56.400 0.167 0.000 0.828 91 E CB -0.277 29.495 29.700 0.120 0.000 0.737 91 E HN 0.495 nan 8.360 nan 0.000 0.464 92 N N -0.571 118.177 118.700 0.081 0.000 2.515 92 N HA -0.117 4.623 4.740 0.000 0.000 0.191 92 N C -0.404 175.108 175.510 0.004 0.000 1.182 92 N CA 0.803 53.844 53.050 -0.016 0.000 0.879 92 N CB -0.436 38.130 38.487 0.132 0.000 0.984 92 N HN 0.358 nan 8.380 nan 0.000 0.453 93 H N -3.659 115.432 119.070 0.036 0.000 3.022 93 H HA -0.209 4.347 4.556 -0.000 0.000 0.258 93 H C -0.944 174.303 175.328 -0.136 0.000 1.212 93 H CA 0.256 56.274 56.048 -0.050 0.000 1.126 93 H CB -1.989 27.709 29.762 -0.108 0.000 1.267 93 H HN 0.280 nan 8.280 nan 0.000 0.345 94 Y N 0.692 121.080 120.300 0.147 0.000 2.534 94 Y HA 0.378 4.928 4.550 0.000 0.000 0.329 94 Y C 0.860 176.842 175.900 0.138 0.000 1.154 94 Y CA -0.887 57.280 58.100 0.111 0.000 1.192 94 Y CB 0.895 39.386 38.460 0.052 0.000 1.275 94 Y HN 0.092 nan 8.280 nan 0.000 0.491 95 N N 0.326 119.233 118.700 0.345 0.000 2.443 95 N HA 0.369 5.109 4.740 0.000 0.000 0.295 95 N C -1.020 174.653 175.510 0.272 0.000 1.076 95 N CA -0.512 52.730 53.050 0.320 0.000 0.919 95 N CB 1.632 40.344 38.487 0.375 0.000 1.176 95 N HN 0.604 nan 8.380 nan 0.000 0.487 96 T N -0.663 114.098 114.554 0.346 0.000 2.840 96 T HA 0.444 4.794 4.350 0.000 0.000 0.287 96 T C -1.248 173.792 174.700 0.568 0.000 0.991 96 T CA -0.683 61.629 62.100 0.353 0.000 0.964 96 T CB 0.361 69.442 68.868 0.356 0.000 0.954 96 T HN 0.164 nan 8.240 nan 0.000 0.438 97 Y N 3.335 123.694 120.300 0.099 0.000 2.369 97 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 97 Y C 0.467 176.403 175.900 0.061 0.000 0.961 97 Y CA -2.476 55.622 58.100 -0.003 0.000 1.186 97 Y CB 0.387 38.684 38.460 -0.272 0.000 1.139 97 Y HN 0.650 nan 8.280 nan 0.000 0.494 98 I N 1.353 122.053 120.570 0.217 0.000 2.934 98 I HA 0.219 4.389 4.170 0.000 0.000 0.315 98 I C 0.480 176.782 176.117 0.308 0.000 0.997 98 I CA -0.806 60.559 61.300 0.109 0.000 1.184 98 I CB 1.565 39.482 38.000 -0.139 0.000 1.400 98 I HN 0.434 nan 8.210 nan 0.000 0.549 99 S N 3.492 119.362 115.700 0.282 0.000 2.416 99 S HA 0.089 4.559 4.470 0.000 0.000 0.287 99 S C 0.968 175.556 174.600 -0.020 0.000 1.139 99 S CA -0.396 57.952 58.200 0.248 0.000 1.058 99 S CB 0.437 63.840 63.200 0.338 0.000 0.967 99 S HN 0.650 nan 8.310 nan 0.000 0.495 100 K N 4.433 124.758 120.400 -0.125 0.000 2.015 100 K HA -0.220 4.100 4.320 0.000 0.000 0.216 100 K C 2.496 178.957 176.600 -0.231 0.000 1.052 100 K CA 2.193 58.375 56.287 -0.175 0.000 0.937 100 K CB -0.618 31.749 32.500 -0.221 0.000 0.719 100 K HN 0.680 nan 8.250 nan 0.000 0.446 101 K N 1.122 121.323 120.400 -0.332 0.000 2.000 101 K HA -0.199 4.121 4.320 0.000 0.000 0.218 101 K C 1.719 177.985 176.600 -0.556 0.000 1.053 101 K CA 2.215 58.204 56.287 -0.495 0.000 0.946 101 K CB -1.515 30.547 32.500 -0.730 0.000 0.723 101 K HN 0.556 nan 8.250 nan 0.000 0.446 102 H N -0.465 118.459 119.070 -0.243 0.000 2.610 102 H HA 0.530 5.086 4.556 -0.000 0.000 0.302 102 H C 2.110 177.179 175.328 -0.432 0.000 1.063 102 H CA 0.227 55.983 56.048 -0.487 0.000 1.159 102 H CB -0.499 28.765 29.762 -0.830 0.000 1.427 102 H HN 0.575 nan 8.280 nan 0.000 0.553 103 A N 1.402 124.098 122.820 -0.206 0.000 1.917 103 A HA -0.283 4.037 4.320 0.000 0.000 0.219 103 A C 2.553 180.038 177.584 -0.164 0.000 1.182 103 A CA 2.186 54.128 52.037 -0.159 0.000 0.633 103 A CB -0.747 18.173 19.000 -0.133 0.000 0.819 103 A HN 0.570 nan 8.150 nan 0.000 0.448 104 E N -0.874 119.223 120.200 -0.171 0.000 2.147 104 E HA -0.266 4.084 4.350 0.000 0.000 0.199 104 E C 2.111 178.647 176.600 -0.107 0.000 1.005 104 E CA 3.018 59.340 56.400 -0.129 0.000 0.810 104 E CB -1.264 28.361 29.700 -0.124 0.000 0.736 104 E HN 0.944 nan 8.360 nan 0.000 0.460 105 K N -0.251 120.046 120.400 -0.171 0.000 2.211 105 K HA 0.101 4.421 4.320 0.000 0.000 0.201 105 K C 1.035 177.708 176.600 0.121 0.000 1.052 105 K CA 0.740 57.008 56.287 -0.030 0.000 0.973 105 K CB 0.049 32.485 32.500 -0.108 0.000 0.766 105 K HN 0.486 nan 8.250 nan 0.000 0.466 106 N N -0.952 117.766 118.700 0.031 0.000 3.383 106 N HA -0.089 4.651 4.740 0.000 0.000 0.251 106 N C -1.698 173.899 175.510 0.145 0.000 1.104 106 N CA 0.563 53.578 53.050 -0.058 0.000 0.677 106 N CB -1.760 36.715 38.487 -0.020 0.000 1.140 106 N HN 0.499 nan 8.380 nan 0.000 0.579 107 W N 1.536 122.775 121.300 -0.103 0.000 2.365 107 W HA 0.434 5.094 4.660 -0.000 0.000 0.371 107 W C 0.537 177.090 176.519 0.057 0.000 1.006 107 W CA -0.537 56.839 57.345 0.051 0.000 1.528 107 W CB -0.915 28.614 29.460 0.115 0.000 1.497 107 W HN 0.052 nan 8.180 nan 0.000 0.367 108 F N 1.097 121.212 119.950 0.275 0.000 2.406 108 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 108 F C 0.875 176.746 175.800 0.118 0.000 1.153 108 F CA -0.830 57.279 58.000 0.182 0.000 1.218 108 F CB 0.099 39.179 39.000 0.133 0.000 1.215 108 F HN -0.264 nan 8.300 nan 0.000 0.570 109 V N 0.947 121.008 119.914 0.245 0.000 2.732 109 V HA 0.703 4.823 4.120 0.000 0.000 0.297 109 V C 0.518 176.712 176.094 0.168 0.000 1.060 109 V CA 0.303 62.635 62.300 0.055 0.000 1.038 109 V CB 0.963 32.625 31.823 -0.268 0.000 1.003 109 V HN 0.964 nan 8.190 nan 0.000 0.481 110 G N 3.345 112.243 108.800 0.164 0.000 2.846 110 G HA2 0.776 4.736 3.960 0.000 0.000 0.299 110 G HA3 0.776 4.736 3.960 0.000 0.000 0.299 110 G C -1.667 173.304 174.900 0.119 0.000 1.242 110 G CA -0.617 44.593 45.100 0.183 0.000 0.800 110 G HN 0.625 nan 8.290 nan 0.000 0.538 111 L N 0.023 121.242 121.223 -0.006 0.000 2.781 111 L HA 0.297 4.637 4.340 0.000 0.000 0.256 111 L C -0.984 175.813 176.870 -0.120 0.000 0.930 111 L CA -1.131 53.663 54.840 -0.077 0.000 0.967 111 L CB 2.376 44.363 42.059 -0.121 0.000 1.551 111 L HN 0.386 nan 8.230 nan 0.000 0.445 112 K N 1.717 122.043 120.400 -0.123 0.000 2.118 112 K HA 0.308 4.628 4.320 0.000 0.000 0.264 112 K C 0.572 177.093 176.600 -0.132 0.000 1.000 112 K CA -0.646 55.573 56.287 -0.113 0.000 0.929 112 K CB 1.349 33.795 32.500 -0.091 0.000 1.021 112 K HN 0.488 nan 8.250 nan 0.000 0.463 113 K N 1.031 121.375 120.400 -0.094 0.000 2.397 113 K HA -0.251 4.069 4.320 0.000 0.000 0.202 113 K C 1.083 177.682 176.600 -0.002 0.000 1.043 113 K CA 2.035 58.292 56.287 -0.050 0.000 0.934 113 K CB -0.184 32.286 32.500 -0.049 0.000 0.743 113 K HN 0.539 nan 8.250 nan 0.000 0.485 114 N N -1.020 117.622 118.700 -0.097 0.000 2.282 114 N HA 0.039 4.779 4.740 0.000 0.000 0.185 114 N C 0.780 176.059 175.510 -0.386 0.000 1.099 114 N CA 0.761 53.742 53.050 -0.115 0.000 0.878 114 N CB 0.748 39.188 38.487 -0.078 0.000 0.993 114 N HN 0.156 nan 8.380 nan 0.000 0.481 115 G N -0.074 108.344 108.800 -0.637 0.000 2.226 115 G HA2 -0.143 3.817 3.960 0.000 0.000 0.176 115 G HA3 -0.143 3.817 3.960 0.000 0.000 0.176 115 G C -0.479 174.225 174.900 -0.326 0.000 1.042 115 G CA 0.026 44.643 45.100 -0.804 0.000 0.732 115 G HN 0.776 nan 8.290 nan 0.000 0.494 116 S N -1.157 114.413 115.700 -0.217 0.000 2.513 116 S HA 0.676 5.146 4.470 0.000 0.000 0.299 116 S C 0.765 175.321 174.600 -0.072 0.000 1.087 116 S CA -0.321 57.813 58.200 -0.111 0.000 1.012 116 S CB 1.852 65.001 63.200 -0.085 0.000 1.044 116 S HN 1.849 nan 8.310 nan 0.000 0.485 117 C N 2.389 121.672 119.300 -0.028 0.000 2.652 117 C HA 0.271 4.731 4.460 0.000 0.000 0.401 117 C C 0.434 175.416 174.990 -0.015 0.000 1.292 117 C CA 0.133 59.151 59.018 0.000 0.000 1.785 117 C CB -0.916 26.842 27.740 0.030 0.000 2.659 117 C HN 1.053 nan 8.230 nan 0.000 0.634 118 K N 4.557 124.954 120.400 -0.005 0.000 2.575 118 K HA 0.344 4.664 4.320 0.000 0.000 0.236 118 K C 0.036 176.617 176.600 -0.032 0.000 0.976 118 K CA -0.378 55.895 56.287 -0.024 0.000 0.985 118 K CB 0.304 32.788 32.500 -0.028 0.000 1.198 118 K HN 0.877 nan 8.250 nan 0.000 0.464 119 R N 2.393 122.856 120.500 -0.061 0.000 3.097 119 R HA -0.181 4.159 4.340 0.000 0.000 0.253 119 R C 1.290 177.456 176.300 -0.222 0.000 0.766 119 R CA 0.720 56.743 56.100 -0.128 0.000 1.062 119 R CB -0.026 30.184 30.300 -0.150 0.000 0.935 119 R HN 1.010 nan 8.270 nan 0.000 0.388 120 G N 5.631 114.257 108.800 -0.289 0.000 2.606 120 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 120 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 120 G C -1.003 173.402 174.900 -0.826 0.000 1.152 120 G CA 0.745 45.582 45.100 -0.439 0.000 0.765 120 G HN 0.504 nan 8.290 nan 0.000 0.595 121 P HA -0.062 nan 4.420 nan 0.000 0.215 121 P C 1.173 178.309 177.300 -0.274 0.000 1.157 121 P CA 0.766 63.424 63.100 -0.737 0.000 0.868 121 P CB 0.146 31.510 31.700 -0.560 0.000 0.788 122 R N 0.776 121.149 120.500 -0.211 0.000 2.891 122 R HA 0.336 4.676 4.340 0.000 0.000 0.248 122 R C -0.519 175.754 176.300 -0.045 0.000 1.439 122 R CA 0.608 56.655 56.100 -0.090 0.000 1.288 122 R CB -1.152 29.098 30.300 -0.084 0.000 1.212 122 R HN 0.144 nan 8.270 nan 0.000 0.605 123 T N 0.313 114.884 114.554 0.029 0.000 2.770 123 T HA 0.285 4.635 4.350 0.000 0.000 0.323 123 T C -1.642 173.201 174.700 0.239 0.000 1.683 123 T CA -0.669 61.487 62.100 0.093 0.000 1.024 123 T CB 1.965 70.913 68.868 0.133 0.000 1.557 123 T HN 0.554 nan 8.240 nan 0.000 0.494 124 H N -0.339 118.744 119.070 0.022 0.000 2.935 124 H HA 0.205 4.761 4.556 -0.000 0.000 0.297 124 H C -0.330 174.888 175.328 -0.183 0.000 1.423 124 H CA -0.440 55.661 56.048 0.089 0.000 1.161 124 H CB 0.833 30.660 29.762 0.108 0.000 1.841 124 H HN 0.627 nan 8.280 nan 0.000 0.506 125 Y N 2.389 122.353 120.300 -0.559 0.000 2.102 125 Y HA -0.165 4.385 4.550 0.000 0.000 0.280 125 Y C 2.334 178.179 175.900 -0.091 0.000 1.178 125 Y CA 2.940 60.839 58.100 -0.336 0.000 1.146 125 Y CB -0.480 37.879 38.460 -0.169 0.000 0.968 125 Y HN 0.726 nan 8.280 nan 0.000 0.504 126 G N -0.582 108.383 108.800 0.274 0.000 2.776 126 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 126 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 126 G C 0.303 175.165 174.900 -0.063 0.000 1.145 126 G CA -0.184 44.960 45.100 0.074 0.000 0.791 126 G HN 0.371 nan 8.290 nan 0.000 0.530 127 Q N -0.189 119.544 119.800 -0.111 0.000 2.304 127 Q HA 0.277 4.617 4.340 0.000 0.000 0.260 127 Q C 0.577 176.432 176.000 -0.242 0.000 0.965 127 Q CA -0.363 55.344 55.803 -0.159 0.000 0.898 127 Q CB 1.234 29.889 28.738 -0.138 0.000 1.196 127 Q HN -0.076 nan 8.270 nan 0.000 0.402 128 K N 1.362 121.628 120.400 -0.224 0.000 2.504 128 K HA -0.040 4.280 4.320 0.000 0.000 0.195 128 K C 1.408 177.821 176.600 -0.311 0.000 1.036 128 K CA 0.688 56.802 56.287 -0.289 0.000 0.984 128 K CB -0.001 32.348 32.500 -0.251 0.000 0.788 128 K HN 0.653 nan 8.250 nan 0.000 0.488 129 A N 0.699 123.370 122.820 -0.248 0.000 2.067 129 A HA -0.019 4.301 4.320 0.000 0.000 0.217 129 A C 1.799 179.269 177.584 -0.190 0.000 1.156 129 A CA 0.866 52.768 52.037 -0.225 0.000 0.683 129 A CB -0.605 18.309 19.000 -0.143 0.000 0.808 129 A HN 0.419 nan 8.150 nan 0.000 0.455 130 I N -2.674 117.783 120.570 -0.189 0.000 3.793 130 I HA 0.268 4.438 4.170 0.000 0.000 0.315 130 I C -0.253 175.917 176.117 0.088 0.000 1.275 130 I CA -0.150 61.134 61.300 -0.027 0.000 1.214 130 I CB -0.213 37.563 38.000 -0.373 0.000 1.018 130 I HN -0.018 nan 8.210 nan 0.000 0.439 131 L N 1.811 122.921 121.223 -0.188 0.000 2.290 131 L HA 0.485 4.825 4.340 0.000 0.000 0.284 131 L C -0.846 175.898 176.870 -0.210 0.000 1.078 131 L CA -0.170 54.574 54.840 -0.159 0.000 0.815 131 L CB 0.522 42.250 42.059 -0.552 0.000 1.162 131 L HN -0.025 nan 8.230 nan 0.000 0.435 132 F N 3.040 123.010 119.950 0.034 0.000 2.611 132 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 132 F C -0.166 175.785 175.800 0.251 0.000 1.061 132 F CA -0.781 57.272 58.000 0.087 0.000 0.954 132 F CB 1.866 40.757 39.000 -0.182 0.000 1.301 132 F HN 0.177 nan 8.300 nan 0.000 0.482 133 L N 2.447 123.920 121.223 0.416 0.000 2.438 133 L HA 0.431 4.771 4.340 0.000 0.000 0.270 133 L C -2.813 174.189 176.870 0.220 0.000 0.972 133 L CA -1.874 53.112 54.840 0.244 0.000 0.831 133 L CB 2.764 44.898 42.059 0.124 0.000 1.273 133 L HN 0.253 nan 8.230 nan 0.000 0.405 134 P HA 0.340 nan 4.420 nan 0.000 0.286 134 P C -1.003 176.351 177.300 0.089 0.000 1.321 134 P CA -0.046 63.141 63.100 0.145 0.000 0.790 134 P CB 0.627 32.404 31.700 0.129 0.000 0.897 135 L N 5.844 127.128 121.223 0.101 0.000 2.330 135 L HA 0.578 4.918 4.340 0.000 0.000 0.271 135 L C -2.103 174.787 176.870 0.033 0.000 1.013 135 L CA -2.924 51.948 54.840 0.055 0.000 0.816 135 L CB 1.452 43.557 42.059 0.077 0.000 1.287 135 L HN 0.101 nan 8.230 nan 0.000 0.435 136 P HA -0.073 nan 4.420 nan 0.000 0.272 136 P C 0.808 178.094 177.300 -0.023 0.000 1.239 136 P CA -0.196 62.902 63.100 -0.004 0.000 0.807 136 P CB 0.558 32.254 31.700 -0.007 0.000 0.951 137 V N -1.473 118.424 119.914 -0.029 0.000 2.229 137 V HA -0.072 4.048 4.120 0.000 0.000 0.243 137 V C 1.214 177.272 176.094 -0.061 0.000 1.042 137 V CA 2.239 64.510 62.300 -0.048 0.000 1.000 137 V CB -0.677 31.125 31.823 -0.036 0.000 0.637 137 V HN 0.704 nan 8.190 nan 0.000 0.446 138 S N 0.000 115.677 115.700 -0.038 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 138 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517