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 1htp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.680 174.600 0.133 0.000 1.055 1 S CA 0.000 58.284 58.200 0.140 0.000 1.107 1 S CB 0.000 63.307 63.200 0.179 0.000 0.593 2 N N 5.025 123.830 118.700 0.175 0.000 2.530 2 N HA 0.081 nan 4.740 nan 0.000 0.273 2 N C -1.396 174.242 175.510 0.213 0.000 1.173 2 N CA 0.255 53.401 53.050 0.159 0.000 0.967 2 N CB 1.277 39.866 38.487 0.171 0.000 1.109 2 N HN -0.026 8.740 8.380 0.189 -0.273 0.453 3 V N 4.513 124.462 119.914 0.057 0.000 2.569 3 V HA 0.332 nan 4.120 nan 0.000 0.301 3 V C -0.756 175.264 176.094 -0.123 0.000 1.044 3 V CA -1.034 61.269 62.300 0.004 0.000 0.874 3 V CB 2.212 34.037 31.823 0.004 0.000 1.002 3 V HN 0.133 8.334 8.190 0.017 0.000 0.424 4 L N 5.814 126.857 121.223 -0.299 0.000 2.395 4 L HA 0.272 nan 4.340 nan 0.000 0.269 4 L C 1.673 178.506 176.870 -0.061 0.000 1.133 4 L CA -0.525 54.145 54.840 -0.284 0.000 0.812 4 L CB 0.830 42.549 42.059 -0.567 0.000 1.125 4 L HN 0.109 8.061 8.230 -0.464 0.000 0.452 5 D N 3.417 123.782 120.400 -0.057 0.000 2.224 5 D HA -0.119 nan 4.640 nan 0.000 0.205 5 D C 0.928 177.238 176.300 0.017 0.000 0.965 5 D CA 2.467 56.468 54.000 0.002 0.000 0.852 5 D CB 0.007 40.799 40.800 -0.013 0.000 0.947 5 D HN 0.345 8.660 8.370 -0.092 0.000 0.494 6 G N -3.096 105.687 108.800 -0.029 0.000 3.605 6 G HA2 0.219 nan 3.960 nan 0.000 0.277 6 G HA3 0.219 nan 3.960 nan 0.000 0.277 6 G C -1.311 173.564 174.900 -0.043 0.000 1.093 6 G CA -0.674 44.412 45.100 -0.022 0.000 0.821 6 G HN -0.033 8.212 8.290 -0.074 0.000 0.532 7 L N -1.508 119.669 121.223 -0.077 0.000 2.331 7 L HA 0.644 nan 4.340 nan 0.000 0.268 7 L C -1.527 175.169 176.870 -0.290 0.000 1.015 7 L CA -1.007 53.695 54.840 -0.230 0.000 0.807 7 L CB 1.861 43.632 42.059 -0.479 0.000 1.293 7 L HN -0.963 7.204 8.230 -0.002 0.062 0.451 8 K N -3.620 116.557 120.400 -0.371 0.000 2.281 8 K HA 0.566 nan 4.320 nan 0.000 0.242 8 K C -1.542 174.757 176.600 -0.502 0.000 0.971 8 K CA -2.459 53.682 56.287 -0.244 0.000 0.834 8 K CB 3.773 36.219 32.500 -0.091 0.000 1.181 8 K HN -0.098 7.981 8.250 -0.284 0.000 0.435 9 Y N -1.847 118.422 120.300 -0.051 0.000 2.524 9 Y HA 0.494 nan 4.550 nan 0.000 0.347 9 Y C -1.943 173.869 175.900 -0.147 0.000 1.005 9 Y CA -1.414 56.575 58.100 -0.185 0.000 1.025 9 Y CB 4.869 42.993 38.460 -0.560 0.000 1.275 9 Y HN 0.227 8.548 8.280 0.069 0.000 0.460 10 A N 0.517 123.334 122.820 -0.006 0.000 2.311 10 A HA 0.642 nan 4.320 nan 0.000 0.334 10 A C -1.991 175.557 177.584 -0.060 0.000 1.139 10 A CA -3.431 48.589 52.037 -0.030 0.000 0.830 10 A CB 0.046 19.032 19.000 -0.023 0.000 1.234 10 A HN 0.706 8.854 8.150 -0.003 0.000 0.483 11 P HA -0.224 nan 4.420 nan 0.000 0.218 11 P C -0.352 176.811 177.300 -0.227 0.000 1.146 11 P CA 2.677 65.600 63.100 -0.295 0.000 0.813 11 P CB 0.305 31.777 31.700 -0.380 0.000 0.778 12 S N -6.019 109.605 115.700 -0.126 0.000 2.701 12 S HA -0.014 nan 4.470 nan 0.000 0.220 12 S C 0.207 174.826 174.600 0.031 0.000 0.954 12 S CA 0.104 58.272 58.200 -0.053 0.000 0.936 12 S CB -0.557 62.647 63.200 0.007 0.000 0.777 12 S HN -0.065 8.158 8.310 -0.084 0.036 0.518 13 H N -2.909 116.330 119.070 0.282 0.000 2.984 13 H HA -0.284 nan 4.556 nan 0.000 0.297 13 H C -1.550 173.910 175.328 0.221 0.000 1.295 13 H CA 1.067 57.317 56.048 0.336 0.000 1.158 13 H CB -2.643 27.349 29.762 0.383 0.000 1.361 13 H HN -0.109 8.010 8.280 -0.129 0.084 0.416 14 E N -2.261 118.049 120.200 0.183 0.000 2.238 14 E HA 0.667 nan 4.350 nan 0.000 0.267 14 E C -1.860 174.792 176.600 0.086 0.000 0.887 14 E CA -1.307 55.141 56.400 0.079 0.000 0.769 14 E CB 2.775 32.478 29.700 0.006 0.000 1.187 14 E HN -0.554 7.876 8.360 0.116 0.000 0.416 15 W N -1.571 119.738 121.300 0.014 0.000 2.647 15 W HA 0.876 nan 4.660 nan 0.000 0.353 15 W C -1.652 174.799 176.519 -0.113 0.000 1.080 15 W CA -1.860 55.380 57.345 -0.176 0.000 1.208 15 W CB 2.358 31.744 29.460 -0.123 0.000 1.396 15 W HN 0.784 8.748 8.180 -0.360 0.000 0.573 16 V N -1.427 118.590 119.914 0.170 0.000 2.656 16 V HA 0.539 nan 4.120 nan 0.000 0.307 16 V C -1.863 174.406 176.094 0.290 0.000 1.051 16 V CA -1.877 60.519 62.300 0.159 0.000 0.893 16 V CB 2.206 34.048 31.823 0.032 0.000 0.999 16 V HN 0.747 8.939 8.190 0.003 0.000 0.426 17 K N 4.817 125.444 120.400 0.379 0.000 2.265 17 K HA 0.433 nan 4.320 nan 0.000 0.267 17 K C -2.101 174.591 176.600 0.155 0.000 0.994 17 K CA -1.492 54.928 56.287 0.222 0.000 0.860 17 K CB 2.672 35.319 32.500 0.244 0.000 1.099 17 K HN 0.438 8.935 8.250 0.412 0.000 0.448 18 H N 6.719 125.795 119.070 0.009 0.000 2.504 18 H HA 0.323 nan 4.556 nan 0.000 0.322 18 H C -0.917 174.396 175.328 -0.025 0.000 1.055 18 H CA -0.861 55.178 56.048 -0.015 0.000 1.231 18 H CB 0.729 30.479 29.762 -0.020 0.000 1.417 18 H HN 0.499 8.881 8.280 0.171 0.000 0.472 19 E N 8.483 128.428 120.200 -0.425 0.000 3.374 19 E HA 0.256 nan 4.350 nan 0.000 0.223 19 E C -0.663 175.711 176.600 -0.376 0.000 1.210 19 E CA -0.828 55.384 56.400 -0.312 0.000 0.987 19 E CB 0.633 30.228 29.700 -0.175 0.000 1.322 19 E HN 0.556 8.639 8.360 -0.460 0.000 0.404 20 G N 3.538 112.032 108.800 -0.510 0.000 2.588 20 G HA2 -0.482 nan 3.960 nan 0.000 0.273 20 G HA3 -0.482 nan 3.960 nan 0.000 0.273 20 G C -0.189 174.549 174.900 -0.268 0.000 1.211 20 G CA 1.132 46.065 45.100 -0.278 0.000 0.958 20 G HN -0.172 7.703 8.290 -0.691 0.000 0.543 21 S N 4.474 120.079 115.700 -0.158 0.000 2.515 21 S HA -0.129 nan 4.470 nan 0.000 0.231 21 S C -0.314 174.211 174.600 -0.125 0.000 0.987 21 S CA 0.652 58.792 58.200 -0.101 0.000 0.936 21 S CB 0.260 63.417 63.200 -0.072 0.000 0.766 21 S HN 0.138 8.366 8.310 -0.136 0.000 0.528 22 V N 1.648 121.441 119.914 -0.201 0.000 2.680 22 V HA 0.282 nan 4.120 nan 0.000 0.309 22 V C -2.351 173.630 176.094 -0.187 0.000 1.052 22 V CA -0.795 61.405 62.300 -0.167 0.000 0.908 22 V CB 3.458 35.185 31.823 -0.160 0.000 1.001 22 V HN -0.769 7.089 8.190 -0.273 0.169 0.431 23 A N 6.094 128.859 122.820 -0.092 0.000 2.343 23 A HA 0.810 nan 4.320 nan 0.000 0.308 23 A C -1.852 175.694 177.584 -0.064 0.000 1.092 23 A CA -1.691 50.333 52.037 -0.022 0.000 0.751 23 A CB 2.794 21.833 19.000 0.065 0.000 1.203 23 A HN 0.652 8.750 8.150 -0.086 0.000 0.452 24 T N 5.727 120.262 114.554 -0.031 0.000 2.875 24 T HA 0.847 nan 4.350 nan 0.000 0.284 24 T C -1.330 173.293 174.700 -0.128 0.000 0.995 24 T CA -0.366 61.701 62.100 -0.055 0.000 1.060 24 T CB 1.055 69.916 68.868 -0.012 0.000 0.967 24 T HN 0.496 8.754 8.240 0.029 0.000 0.476 25 I N 3.516 123.890 120.570 -0.328 0.000 2.647 25 I HA 0.715 nan 4.170 nan 0.000 0.295 25 I C -1.768 173.820 176.117 -0.882 0.000 1.078 25 I CA -1.359 59.548 61.300 -0.656 0.000 1.048 25 I CB 3.994 41.768 38.000 -0.376 0.000 1.239 25 I HN 0.751 8.868 8.210 -0.154 0.000 0.421 26 G N 2.762 110.626 108.800 -1.559 0.000 2.645 26 G HA2 0.616 nan 3.960 nan 0.000 0.292 26 G HA3 0.616 nan 3.960 nan 0.000 0.292 26 G C -2.679 171.793 174.900 -0.712 0.000 1.415 26 G CA -0.774 43.777 45.100 -0.916 0.000 0.785 26 G HN -0.247 6.833 8.290 -2.016 0.000 0.483 27 I N -5.596 114.911 120.570 -0.104 0.000 2.676 27 I HA 0.917 nan 4.170 nan 0.000 0.309 27 I C -0.165 176.148 176.117 0.327 0.000 0.990 27 I CA -2.253 59.112 61.300 0.109 0.000 1.168 27 I CB 2.309 40.361 38.000 0.086 0.000 1.343 27 I HN 0.278 8.486 8.210 -0.003 0.000 0.482 28 T N -2.065 112.730 114.554 0.401 0.000 2.788 28 T HA 0.098 nan 4.350 nan 0.000 0.280 28 T C 0.747 175.505 174.700 0.097 0.000 0.984 28 T CA -0.675 61.616 62.100 0.318 0.000 0.972 28 T CB 1.185 70.460 68.868 0.678 0.000 1.039 28 T HN 0.125 8.619 8.240 0.424 0.000 0.530 29 D N 1.577 122.003 120.400 0.043 0.000 2.149 29 D HA -0.335 nan 4.640 nan 0.000 0.198 29 D C 0.834 177.231 176.300 0.162 0.000 0.990 29 D CA 3.690 57.752 54.000 0.103 0.000 0.839 29 D CB 0.175 41.119 40.800 0.240 0.000 0.948 29 D HN -0.086 8.336 8.370 0.087 0.000 0.460 30 H N -0.191 118.967 119.070 0.147 0.000 2.293 30 H HA -0.302 nan 4.556 nan 0.000 0.300 30 H C 1.418 176.744 175.328 -0.003 0.000 1.082 30 H CA 3.631 59.710 56.048 0.051 0.000 1.308 30 H CB 0.318 30.046 29.762 -0.056 0.000 1.375 30 H HN -0.042 8.471 8.280 0.418 0.018 0.495 31 A N -1.954 120.892 122.820 0.043 0.000 1.883 31 A HA -0.424 nan 4.320 nan 0.000 0.217 31 A C 2.161 179.746 177.584 0.000 0.000 1.186 31 A CA 3.171 55.204 52.037 -0.006 0.000 0.624 31 A CB -0.683 18.417 19.000 0.167 0.000 0.822 31 A HN -0.513 7.710 8.150 0.246 0.075 0.444 32 Q N -2.294 117.522 119.800 0.028 0.000 2.079 32 Q HA -0.359 nan 4.340 nan 0.000 0.200 32 Q C 2.098 178.098 176.000 0.000 0.000 0.974 32 Q CA 2.458 58.269 55.803 0.014 0.000 0.840 32 Q CB -0.815 27.930 28.738 0.013 0.000 0.898 32 Q HN -0.279 8.022 8.270 0.051 0.000 0.430 33 D N 0.318 120.718 120.400 -0.000 0.000 2.116 33 D HA -0.260 nan 4.640 nan 0.000 0.193 33 D C 2.388 178.636 176.300 -0.085 0.000 0.998 33 D CA 2.781 56.762 54.000 -0.033 0.000 0.836 33 D CB -0.041 40.749 40.800 -0.017 0.000 0.951 33 D HN -0.347 8.032 8.370 0.015 0.000 0.449 34 H N -3.206 115.733 119.070 -0.218 0.000 2.547 34 H HA -0.038 nan 4.556 nan 0.000 0.272 34 H C 1.150 176.404 175.328 -0.123 0.000 0.989 34 H CA 1.807 57.731 56.048 -0.206 0.000 1.214 34 H CB 0.402 29.977 29.762 -0.311 0.000 1.389 34 H HN -0.372 7.957 8.280 0.082 0.000 0.577 35 L N -3.541 117.690 121.223 0.014 0.000 2.202 35 L HA -0.111 nan 4.340 nan 0.000 0.205 35 L C -0.024 176.838 176.870 -0.013 0.000 1.083 35 L CA 0.757 55.599 54.840 0.003 0.000 0.790 35 L CB 1.184 43.246 42.059 0.005 0.000 0.942 35 L HN -0.452 7.601 8.230 0.009 0.183 0.452 36 G N -2.972 105.814 108.800 -0.023 0.000 2.508 36 G HA2 -0.427 nan 3.960 nan 0.000 0.220 36 G HA3 -0.427 nan 3.960 nan 0.000 0.220 36 G C -2.311 172.581 174.900 -0.013 0.000 1.287 36 G CA -0.719 44.365 45.100 -0.027 0.000 0.916 36 G HN -0.497 7.778 8.290 -0.025 0.000 0.574 37 E N 1.831 122.026 120.200 -0.009 0.000 2.299 37 E HA -0.005 nan 4.350 nan 0.000 0.272 37 E C -0.583 176.021 176.600 0.006 0.000 1.043 37 E CA -0.327 56.072 56.400 -0.001 0.000 0.895 37 E CB 0.528 30.228 29.700 -0.000 0.000 1.011 37 E HN 0.048 8.401 8.360 -0.012 0.000 0.432 38 V N 8.043 127.961 119.914 0.008 0.000 2.406 38 V HA 0.153 nan 4.120 nan 0.000 0.272 38 V C 0.098 176.210 176.094 0.029 0.000 1.043 38 V CA 0.483 62.791 62.300 0.014 0.000 0.915 38 V CB -0.066 31.756 31.823 -0.001 0.000 0.988 38 V HN 0.197 8.727 8.190 0.004 -0.337 0.466 39 V N 2.800 122.748 119.914 0.057 0.000 3.523 39 V HA 0.485 nan 4.120 nan 0.000 0.255 39 V C -0.761 175.444 176.094 0.186 0.000 1.226 39 V CA -0.235 62.117 62.300 0.087 0.000 1.092 39 V CB 0.940 32.802 31.823 0.066 0.000 0.817 39 V HN 0.517 8.742 8.190 0.058 0.000 0.458 40 F N 0.955 120.889 119.950 -0.025 0.000 2.641 40 F HA 0.263 nan 4.527 nan 0.000 0.308 40 F C -2.717 173.063 175.800 -0.034 0.000 1.105 40 F CA -0.401 57.583 58.000 -0.028 0.000 0.964 40 F CB 3.911 42.897 39.000 -0.025 0.000 1.294 40 F HN -0.501 7.895 8.300 0.160 0.000 0.442 41 V N 4.423 123.803 119.914 -0.890 0.000 2.531 41 V HA 0.409 nan 4.120 nan 0.000 0.301 41 V C -1.492 174.020 176.094 -0.970 0.000 1.034 41 V CA -1.541 60.350 62.300 -0.682 0.000 0.865 41 V CB 1.731 33.326 31.823 -0.379 0.000 0.995 41 V HN 0.352 7.847 8.190 -1.158 0.000 0.424 42 E N 6.731 126.597 120.200 -0.557 0.000 2.115 42 E HA 0.341 nan 4.350 nan 0.000 0.282 42 E C -1.318 175.180 176.600 -0.169 0.000 0.987 42 E CA -1.214 54.996 56.400 -0.316 0.000 0.797 42 E CB 1.479 31.125 29.700 -0.089 0.000 1.086 42 E HN 0.480 8.505 8.360 -0.379 0.108 0.397 43 L N 4.136 125.293 121.223 -0.109 0.000 2.333 43 L HA 0.522 nan 4.340 nan 0.000 0.269 43 L C -1.671 175.225 176.870 0.043 0.000 1.010 43 L CA -3.020 51.823 54.840 0.005 0.000 0.818 43 L CB 1.130 43.161 42.059 -0.046 0.000 1.306 43 L HN 0.293 8.440 8.230 -0.137 0.000 0.430 44 P HA 0.175 nan 4.420 nan 0.000 0.277 44 P C -2.033 175.283 177.300 0.027 0.000 1.276 44 P CA -0.453 62.686 63.100 0.066 0.000 0.788 44 P CB 0.859 32.610 31.700 0.085 0.000 1.114 45 E N -1.431 118.782 120.200 0.022 0.000 2.313 45 E HA 0.299 nan 4.350 nan 0.000 0.272 45 E C -1.632 174.972 176.600 0.006 0.000 1.038 45 E CA -2.162 54.246 56.400 0.013 0.000 0.863 45 E CB -0.490 29.218 29.700 0.014 0.000 1.060 45 E HN 0.196 8.572 8.360 0.027 0.000 0.402 46 P HA -0.197 nan 4.420 nan 0.000 0.268 46 P C -0.019 177.280 177.300 -0.000 0.000 1.208 46 P CA 0.459 63.561 63.100 0.003 0.000 0.777 46 P CB 0.233 31.940 31.700 0.011 0.000 0.875 47 G N 0.779 109.575 108.800 -0.006 0.000 2.267 47 G HA2 -0.512 nan 3.960 nan 0.000 0.257 47 G HA3 -0.512 nan 3.960 nan 0.000 0.257 47 G C -0.477 174.418 174.900 -0.008 0.000 0.998 47 G CA 0.368 45.464 45.100 -0.007 0.000 0.620 47 G HN 0.526 8.810 8.290 -0.010 0.000 0.529 48 V N 0.920 120.830 119.914 -0.007 0.000 2.963 48 V HA -0.053 nan 4.120 nan 0.000 0.306 48 V C -0.576 175.509 176.094 -0.015 0.000 1.077 48 V CA 0.078 62.376 62.300 -0.005 0.000 1.124 48 V CB 0.593 32.419 31.823 0.004 0.000 0.987 48 V HN -0.612 7.486 8.190 -0.007 0.088 0.487 49 S N 4.912 120.607 115.700 -0.009 0.000 2.554 49 S HA 0.614 nan 4.470 nan 0.000 0.278 49 S C -1.381 173.213 174.600 -0.011 0.000 1.242 49 S CA -0.015 58.176 58.200 -0.015 0.000 1.051 49 S CB 0.671 63.866 63.200 -0.008 0.000 0.986 49 S HN -0.183 8.126 8.310 -0.002 0.000 0.502 50 V N -0.137 119.761 119.914 -0.026 0.000 2.715 50 V HA 0.527 nan 4.120 nan 0.000 0.310 50 V C -2.062 174.032 176.094 -0.001 0.000 1.054 50 V CA -2.899 59.397 62.300 -0.006 0.000 0.928 50 V CB 3.406 35.188 31.823 -0.068 0.000 1.007 50 V HN 0.852 8.904 8.190 -0.042 0.113 0.437 51 T N 3.029 117.597 114.554 0.024 0.000 2.863 51 T HA 0.396 nan 4.350 nan 0.000 0.285 51 T C -1.180 173.534 174.700 0.025 0.000 1.009 51 T CA -1.106 61.003 62.100 0.015 0.000 0.989 51 T CB 1.979 70.856 68.868 0.015 0.000 1.004 51 T HN -0.019 8.249 8.240 0.048 0.000 0.455 52 K N 5.564 125.970 120.400 0.010 0.000 2.473 52 K HA -0.571 nan 4.320 nan 0.000 0.277 52 K C 1.044 177.652 176.600 0.014 0.000 1.052 52 K CA 1.599 57.891 56.287 0.009 0.000 1.114 52 K CB -0.061 32.436 32.500 -0.006 0.000 0.869 52 K HN 0.425 8.676 8.250 0.001 0.000 0.481 53 G N 5.591 114.405 108.800 0.022 0.000 2.136 53 G HA2 -0.383 nan 3.960 nan 0.000 0.242 53 G HA3 -0.383 nan 3.960 nan 0.000 0.242 53 G C -0.951 173.962 174.900 0.021 0.000 0.989 53 G CA 0.274 45.383 45.100 0.015 0.000 0.682 53 G HN 0.709 9.017 8.290 0.032 0.000 0.522 54 K N 0.173 120.598 120.400 0.041 0.000 2.316 54 K HA 0.296 nan 4.320 nan 0.000 0.251 54 K C -0.450 176.182 176.600 0.054 0.000 0.934 54 K CA -1.842 54.468 56.287 0.038 0.000 0.802 54 K CB 2.575 35.098 32.500 0.038 0.000 1.171 54 K HN -0.515 7.735 8.250 0.059 0.036 0.426 55 G N 0.850 109.653 108.800 0.006 0.000 2.380 55 G HA2 0.056 nan 3.960 nan 0.000 0.242 55 G HA3 0.056 nan 3.960 nan 0.000 0.242 55 G C -0.142 174.765 174.900 0.011 0.000 1.298 55 G CA 0.386 45.449 45.100 -0.060 0.000 0.878 55 G HN 0.530 8.819 8.290 -0.001 0.000 0.542 56 F N 1.667 121.599 119.950 -0.030 0.000 2.789 56 F HA 0.490 nan 4.527 nan 0.000 0.320 56 F C -1.189 174.587 175.800 -0.040 0.000 1.079 56 F CA -1.090 56.890 58.000 -0.033 0.000 1.205 56 F CB 1.774 40.749 39.000 -0.041 0.000 1.046 56 F HN 0.381 8.348 8.300 -0.556 0.000 0.586 57 G N -1.407 107.139 108.800 -0.422 0.000 2.619 57 G HA2 0.219 nan 3.960 nan 0.000 0.305 57 G HA3 0.219 nan 3.960 nan 0.000 0.305 57 G C -3.300 171.402 174.900 -0.330 0.000 1.330 57 G CA 0.043 44.976 45.100 -0.279 0.000 0.789 57 G HN -0.794 7.039 8.290 -0.761 0.000 0.487 58 A N -2.676 120.009 122.820 -0.226 0.000 2.556 58 A HA 0.979 nan 4.320 nan 0.000 0.294 58 A C -2.691 174.799 177.584 -0.156 0.000 1.091 58 A CA -1.496 50.442 52.037 -0.166 0.000 0.704 58 A CB 3.642 22.600 19.000 -0.069 0.000 1.300 58 A HN -0.039 7.993 8.150 -0.196 0.000 0.406 59 V N 0.328 120.177 119.914 -0.108 0.000 2.531 59 V HA 0.618 nan 4.120 nan 0.000 0.301 59 V C -2.512 173.574 176.094 -0.013 0.000 1.034 59 V CA -1.818 60.431 62.300 -0.084 0.000 0.865 59 V CB 3.425 35.196 31.823 -0.087 0.000 0.995 59 V HN 0.784 8.919 8.190 -0.091 0.000 0.424 60 E N 9.072 129.296 120.200 0.040 0.000 2.113 60 E HA 0.655 nan 4.350 nan 0.000 0.273 60 E C -1.422 175.216 176.600 0.063 0.000 0.924 60 E CA -1.863 54.587 56.400 0.085 0.000 0.764 60 E CB 2.058 31.869 29.700 0.186 0.000 1.104 60 E HN 0.829 9.100 8.360 0.031 0.107 0.406 61 S N 4.360 120.081 115.700 0.035 0.000 2.767 61 S HA 0.662 nan 4.470 nan 0.000 0.300 61 S C 1.008 175.620 174.600 0.019 0.000 1.123 61 S CA -1.708 56.506 58.200 0.023 0.000 0.992 61 S CB 2.136 65.342 63.200 0.009 0.000 1.138 61 S HN 0.573 8.792 8.310 0.028 0.108 0.550 62 V N -6.058 113.862 119.914 0.010 0.000 2.568 62 V HA -0.141 nan 4.120 nan 0.000 0.253 62 V C 0.552 176.646 176.094 -0.001 0.000 1.072 62 V CA 2.630 64.932 62.300 0.003 0.000 1.084 62 V CB -0.446 31.376 31.823 -0.003 0.000 0.676 62 V HN 0.520 8.714 8.190 0.008 0.000 0.469 63 K N -2.818 117.581 120.400 -0.002 0.000 2.425 63 K HA 0.190 nan 4.320 nan 0.000 0.201 63 K C 0.068 176.668 176.600 0.000 0.000 1.128 63 K CA -0.166 56.118 56.287 -0.004 0.000 1.000 63 K CB 1.622 34.115 32.500 -0.012 0.000 0.961 63 K HN -0.272 7.943 8.250 -0.001 0.034 0.555 64 A N -0.086 122.738 122.820 0.006 0.000 2.593 64 A HA 0.270 nan 4.320 nan 0.000 0.290 64 A C -2.528 175.064 177.584 0.015 0.000 1.126 64 A CA -0.203 51.840 52.037 0.009 0.000 0.695 64 A CB 2.380 21.385 19.000 0.009 0.000 1.290 64 A HN -0.184 7.970 8.150 0.008 0.000 0.414 65 T N 0.859 115.422 114.554 0.014 0.000 2.864 65 T HA 0.544 nan 4.350 nan 0.000 0.299 65 T C -1.066 173.636 174.700 0.004 0.000 1.011 65 T CA -0.145 61.965 62.100 0.017 0.000 0.975 65 T CB 0.338 69.221 68.868 0.025 0.000 0.962 65 T HN 0.004 8.251 8.240 0.011 0.000 0.448 66 S N 6.837 122.532 115.700 -0.009 0.000 2.607 66 S HA 0.373 nan 4.470 nan 0.000 0.303 66 S C -1.166 173.398 174.600 -0.060 0.000 1.086 66 S CA -1.282 56.906 58.200 -0.020 0.000 0.995 66 S CB 2.761 65.959 63.200 -0.003 0.000 1.084 66 S HN 0.640 8.943 8.310 -0.012 0.000 0.507 67 D N 1.787 122.146 120.400 -0.069 0.000 2.382 67 D HA 0.219 nan 4.640 nan 0.000 0.245 67 D C -0.477 175.711 176.300 -0.186 0.000 1.120 67 D CA 0.571 54.495 54.000 -0.127 0.000 0.890 67 D CB 0.719 41.462 40.800 -0.095 0.000 1.201 67 D HN 0.148 8.493 8.370 -0.041 0.000 0.433 68 V N 3.926 123.622 119.914 -0.363 0.000 2.384 68 V HA 0.166 nan 4.120 nan 0.000 0.287 68 V C -0.865 174.875 176.094 -0.590 0.000 1.020 68 V CA -1.609 60.410 62.300 -0.468 0.000 0.850 68 V CB 1.155 32.562 31.823 -0.693 0.000 0.987 68 V HN 0.406 8.231 8.190 -0.439 0.101 0.436 69 N N 7.090 125.652 118.700 -0.230 0.000 2.492 69 N HA 0.437 nan 4.740 nan 0.000 0.289 69 N C -0.660 174.971 175.510 0.200 0.000 1.133 69 N CA -1.639 51.387 53.050 -0.039 0.000 0.961 69 N CB 1.453 39.938 38.487 -0.004 0.000 1.186 69 N HN 0.110 8.694 8.380 -0.138 -0.287 0.493 70 S N 0.960 116.864 115.700 0.340 0.000 2.505 70 S HA 0.355 nan 4.470 nan 0.000 0.276 70 S C 0.131 174.790 174.600 0.098 0.000 1.274 70 S CA -2.594 55.771 58.200 0.274 0.000 1.053 70 S CB 1.114 64.402 63.200 0.146 0.000 0.919 70 S HN 0.154 8.628 8.310 0.274 0.000 0.490 71 P HA -0.046 nan 4.420 nan 0.000 0.219 71 P C -0.856 176.435 177.300 -0.015 0.000 1.150 71 P CA 0.938 64.039 63.100 0.001 0.000 0.814 71 P CB 0.291 31.977 31.700 -0.023 0.000 0.787 72 I N -8.403 112.152 120.570 -0.025 0.000 3.174 72 I HA 0.291 nan 4.170 nan 0.000 0.313 72 I C -1.956 174.142 176.117 -0.031 0.000 1.155 72 I CA -2.868 58.414 61.300 -0.030 0.000 0.977 72 I CB 3.235 41.213 38.000 -0.038 0.000 1.248 72 I HN -0.929 7.261 8.210 -0.034 0.000 0.453 73 S N -0.036 115.647 115.700 -0.027 0.000 2.585 73 S HA 0.655 nan 4.470 nan 0.000 0.277 73 S C -0.695 173.885 174.600 -0.032 0.000 1.241 73 S CA -0.011 58.174 58.200 -0.025 0.000 1.041 73 S CB 1.056 64.246 63.200 -0.016 0.000 0.987 73 S HN 0.211 8.985 8.310 -0.026 -0.479 0.512 74 G N 2.109 110.887 108.800 -0.037 0.000 2.333 74 G HA2 0.065 nan 3.960 nan 0.000 0.288 74 G HA3 0.065 nan 3.960 nan 0.000 0.288 74 G C -3.582 171.290 174.900 -0.047 0.000 1.286 74 G CA 0.714 45.791 45.100 -0.039 0.000 0.865 74 G HN 0.585 8.854 8.290 -0.036 0.000 0.506 75 E N -0.803 119.369 120.200 -0.047 0.000 2.176 75 E HA 0.665 nan 4.350 nan 0.000 0.267 75 E C -0.230 176.334 176.600 -0.060 0.000 0.893 75 E CA -2.659 53.714 56.400 -0.046 0.000 0.761 75 E CB 3.031 32.712 29.700 -0.030 0.000 1.133 75 E HN 0.105 8.439 8.360 -0.043 0.000 0.409 76 V N 7.477 127.351 119.914 -0.066 0.000 2.420 76 V HA -0.079 nan 4.120 nan 0.000 0.274 76 V C 0.510 176.582 176.094 -0.038 0.000 1.003 76 V CA 1.682 63.939 62.300 -0.071 0.000 1.092 76 V CB -1.587 30.194 31.823 -0.070 0.000 1.002 76 V HN 0.815 8.969 8.190 -0.060 0.000 0.473 77 I N 2.808 123.358 120.570 -0.034 0.000 3.603 77 I HA 0.188 nan 4.170 nan 0.000 0.297 77 I C 0.048 176.169 176.117 0.008 0.000 1.269 77 I CA 1.174 62.463 61.300 -0.018 0.000 1.361 77 I CB 0.960 38.941 38.000 -0.031 0.000 1.063 77 I HN 0.103 8.285 8.210 -0.047 0.000 0.448 78 E N -1.847 118.374 120.200 0.034 0.000 2.388 78 E HA 0.175 nan 4.350 nan 0.000 0.281 78 E C -2.581 174.133 176.600 0.190 0.000 1.046 78 E CA -0.255 56.210 56.400 0.108 0.000 0.825 78 E CB 4.507 34.269 29.700 0.104 0.000 1.243 78 E HN -0.682 7.647 8.360 0.018 0.043 0.438 79 V N 1.677 121.706 119.914 0.192 0.000 2.925 79 V HA 0.390 nan 4.120 nan 0.000 0.311 79 V C -1.576 174.466 176.094 -0.086 0.000 1.104 79 V CA -1.420 60.919 62.300 0.064 0.000 0.954 79 V CB 3.915 35.737 31.823 -0.001 0.000 1.022 79 V HN 0.113 8.409 8.190 0.178 0.000 0.427 80 N N 5.493 123.880 118.700 -0.521 0.000 2.448 80 N HA 0.167 nan 4.740 nan 0.000 0.250 80 N C 1.448 176.724 175.510 -0.389 0.000 1.136 80 N CA -0.485 52.044 53.050 -0.868 0.000 0.953 80 N CB 0.099 37.706 38.487 -1.466 0.000 1.251 80 N HN 0.153 8.253 8.380 -0.466 0.000 0.502 81 T N 1.454 115.887 114.554 -0.202 0.000 3.072 81 T HA 0.023 nan 4.350 nan 0.000 0.266 81 T C 1.351 175.980 174.700 -0.118 0.000 1.127 81 T CA 1.843 63.871 62.100 -0.119 0.000 1.107 81 T CB -0.474 68.367 68.868 -0.046 0.000 0.910 81 T HN -0.046 8.112 8.240 -0.137 0.000 0.513 82 G N 2.026 110.734 108.800 -0.153 0.000 2.448 82 G HA2 -0.235 nan 3.960 nan 0.000 0.219 82 G HA3 -0.235 nan 3.960 nan 0.000 0.219 82 G C 0.545 175.368 174.900 -0.127 0.000 1.127 82 G CA 1.611 46.640 45.100 -0.117 0.000 0.766 82 G HN 0.273 8.605 8.290 -0.203 -0.164 0.552 83 L N -1.551 119.561 121.223 -0.186 0.000 2.622 83 L HA -0.167 nan 4.340 nan 0.000 0.233 83 L C 0.523 177.324 176.870 -0.115 0.000 1.156 83 L CA 1.241 55.984 54.840 -0.162 0.000 0.866 83 L CB -0.659 41.268 42.059 -0.220 0.000 0.980 83 L HN -0.613 7.419 8.230 -0.249 0.048 0.448 84 T N -4.716 109.787 114.554 -0.085 0.000 2.852 84 T HA -0.045 nan 4.350 nan 0.000 0.256 84 T C 1.678 176.381 174.700 0.006 0.000 1.038 84 T CA 2.115 64.197 62.100 -0.029 0.000 1.141 84 T CB 0.007 68.866 68.868 -0.016 0.000 0.869 84 T HN -0.400 7.612 8.240 -0.094 0.172 0.439 85 G N 3.917 112.712 108.800 -0.009 0.000 2.424 85 G HA2 -0.130 nan 3.960 nan 0.000 0.214 85 G HA3 -0.130 nan 3.960 nan 0.000 0.214 85 G C 0.335 175.235 174.900 0.000 0.000 1.202 85 G CA 0.650 45.752 45.100 0.002 0.000 0.793 85 G HN -0.167 8.109 8.290 -0.024 0.000 0.534 86 K N 0.238 120.629 120.400 -0.015 0.000 2.533 86 K HA 0.610 nan 4.320 nan 0.000 0.207 86 K C -1.777 174.807 176.600 -0.026 0.000 1.052 86 K CA -3.371 52.908 56.287 -0.012 0.000 1.030 86 K CB -0.549 31.945 32.500 -0.009 0.000 1.522 86 K HN -0.449 7.783 8.250 -0.029 0.000 0.543 87 P HA -0.179 nan 4.420 nan 0.000 0.217 87 P C 1.038 178.321 177.300 -0.029 0.000 1.148 87 P CA 2.194 65.272 63.100 -0.037 0.000 0.834 87 P CB 0.018 31.716 31.700 -0.003 0.000 0.783 88 G N -3.102 105.692 108.800 -0.010 0.000 2.527 88 G HA2 -0.256 nan 3.960 nan 0.000 0.219 88 G HA3 -0.256 nan 3.960 nan 0.000 0.219 88 G C 0.833 175.732 174.900 -0.003 0.000 1.117 88 G CA 1.108 46.206 45.100 -0.003 0.000 0.759 88 G HN 0.288 8.534 8.290 -0.004 0.041 0.556 89 L N 1.119 122.335 121.223 -0.012 0.000 2.261 89 L HA -0.397 nan 4.340 nan 0.000 0.216 89 L C 1.880 178.754 176.870 0.007 0.000 1.114 89 L CA 2.304 57.142 54.840 -0.003 0.000 0.777 89 L CB -0.303 41.742 42.059 -0.024 0.000 0.910 89 L HN -0.277 7.879 8.230 -0.023 0.060 0.440 90 I N -2.118 118.448 120.570 -0.006 0.000 2.315 90 I HA -0.494 nan 4.170 nan 0.000 0.248 90 I C 0.750 176.874 176.117 0.011 0.000 1.117 90 I CA 3.381 64.684 61.300 0.006 0.000 1.404 90 I CB -0.283 37.709 38.000 -0.014 0.000 1.071 90 I HN -0.177 7.980 8.210 -0.021 0.041 0.419 91 N N -1.712 116.992 118.700 0.007 0.000 2.173 91 N HA -0.147 nan 4.740 nan 0.000 0.184 91 N C 1.415 176.936 175.510 0.018 0.000 1.025 91 N CA 2.403 55.459 53.050 0.010 0.000 0.852 91 N CB 0.537 39.027 38.487 0.006 0.000 0.998 91 N HN -0.394 7.864 8.380 0.003 0.123 0.427 92 S N -1.102 114.611 115.700 0.022 0.000 2.406 92 S HA -0.099 nan 4.470 nan 0.000 0.228 92 S C 0.601 175.229 174.600 0.047 0.000 1.020 92 S CA 2.132 60.351 58.200 0.032 0.000 0.965 92 S CB 0.680 63.897 63.200 0.028 0.000 0.798 92 S HN -0.011 8.309 8.310 0.017 0.000 0.488 93 S N -0.161 115.571 115.700 0.054 0.000 2.488 93 S HA 0.519 nan 4.470 nan 0.000 0.151 93 S C -2.029 172.621 174.600 0.083 0.000 1.401 93 S CA -3.158 55.091 58.200 0.082 0.000 1.221 93 S CB 0.564 63.825 63.200 0.101 0.000 1.407 93 S HN -0.258 7.969 8.310 0.045 0.110 0.406 94 P HA -0.144 nan 4.420 nan 0.000 0.221 94 P C -0.023 177.290 177.300 0.022 0.000 1.145 94 P CA 1.842 64.912 63.100 -0.050 0.000 0.795 94 P CB 0.219 31.772 31.700 -0.245 0.000 0.775 95 Y N -5.919 114.453 120.300 0.121 0.000 2.481 95 Y HA 0.128 nan 4.550 nan 0.000 0.247 95 Y C 0.601 176.471 175.900 -0.050 0.000 1.151 95 Y CA 0.407 58.377 58.100 -0.216 0.000 1.238 95 Y CB 0.224 38.424 38.460 -0.433 0.000 1.179 95 Y HN -0.191 8.079 8.280 0.071 0.052 0.524 96 E N -0.348 120.006 120.200 0.256 0.000 3.034 96 E HA 0.183 nan 4.350 nan 0.000 0.237 96 E C 0.776 177.605 176.600 0.382 0.000 1.117 96 E CA 0.743 57.296 56.400 0.254 0.000 0.969 96 E CB 0.926 30.722 29.700 0.159 0.000 2.998 96 E HN -0.648 7.750 8.360 0.240 0.106 0.581 97 D N -0.719 119.841 120.400 0.268 0.000 2.378 97 D HA -0.096 nan 4.640 nan 0.000 0.222 97 D C 0.992 177.368 176.300 0.126 0.000 0.980 97 D CA 1.483 55.624 54.000 0.234 0.000 0.907 97 D CB -0.333 40.543 40.800 0.128 0.000 0.899 97 D HN 0.154 8.641 8.370 0.194 0.000 0.527 98 G N -2.178 106.725 108.800 0.171 0.000 3.523 98 G HA2 0.244 nan 3.960 nan 0.000 0.270 98 G HA3 0.244 nan 3.960 nan 0.000 0.270 98 G C -0.365 174.604 174.900 0.116 0.000 1.134 98 G CA -0.803 44.335 45.100 0.064 0.000 0.825 98 G HN -0.399 7.986 8.290 0.261 0.061 0.534 99 W N -2.017 119.405 121.300 0.203 0.000 2.170 99 W HA -0.155 nan 4.660 nan 0.000 0.342 99 W C -1.954 174.579 176.519 0.022 0.000 1.294 99 W CA -0.103 57.341 57.345 0.164 0.000 1.246 99 W CB -0.008 29.597 29.460 0.241 0.000 1.156 99 W HN -0.885 7.448 8.180 0.393 0.083 0.572 100 M N -0.455 119.184 119.600 0.066 0.000 2.738 100 M HA 0.150 nan 4.480 nan 0.000 0.256 100 M C -0.254 176.055 176.300 0.015 0.000 1.253 100 M CA 2.422 57.683 55.300 -0.066 0.000 1.223 100 M CB 2.799 35.441 32.600 0.070 0.000 1.263 100 M HN 0.539 8.768 8.290 0.089 0.114 0.521 101 I N -7.630 113.030 120.570 0.150 0.000 2.865 101 I HA 0.597 nan 4.170 nan 0.000 0.302 101 I C -2.506 173.698 176.117 0.144 0.000 1.140 101 I CA -1.927 59.443 61.300 0.117 0.000 1.021 101 I CB 3.673 41.513 38.000 -0.268 0.000 1.233 101 I HN -0.592 7.667 8.210 0.083 0.000 0.427 102 K N 2.662 123.122 120.400 0.101 0.000 2.307 102 K HA 0.796 nan 4.320 nan 0.000 0.263 102 K C -1.020 175.528 176.600 -0.087 0.000 0.973 102 K CA -0.982 55.257 56.287 -0.080 0.000 0.846 102 K CB 2.013 34.408 32.500 -0.174 0.000 1.100 102 K HN 0.246 8.498 8.250 0.177 0.104 0.438 103 I N -0.733 119.772 120.570 -0.109 0.000 3.023 103 I HA 0.778 nan 4.170 nan 0.000 0.312 103 I C -1.940 174.133 176.117 -0.072 0.000 1.056 103 I CA -3.039 58.203 61.300 -0.096 0.000 1.033 103 I CB 3.361 41.292 38.000 -0.115 0.000 1.233 103 I HN 0.941 9.082 8.210 -0.115 0.000 0.462 104 K N 1.610 121.977 120.400 -0.055 0.000 2.334 104 K HA 0.542 nan 4.320 nan 0.000 0.265 104 K C -2.331 174.255 176.600 -0.023 0.000 1.039 104 K CA -3.815 52.448 56.287 -0.038 0.000 0.920 104 K CB 1.711 34.190 32.500 -0.035 0.000 1.160 104 K HN 0.436 8.544 8.250 -0.056 0.108 0.451 105 P HA 0.138 nan 4.420 nan 0.000 0.271 105 P C -0.618 176.685 177.300 0.005 0.000 1.216 105 P CA -0.026 63.080 63.100 0.009 0.000 0.771 105 P CB 0.340 32.072 31.700 0.054 0.000 0.864 106 T N -2.266 112.283 114.554 -0.008 0.000 3.037 106 T HA 0.084 nan 4.350 nan 0.000 0.251 106 T C 0.581 175.276 174.700 -0.008 0.000 1.079 106 T CA -0.011 62.084 62.100 -0.008 0.000 1.067 106 T CB 0.535 69.396 68.868 -0.012 0.000 0.948 106 T HN 0.446 8.554 8.240 -0.014 0.124 0.496 107 S N 2.560 118.252 115.700 -0.013 0.000 2.389 107 S HA 0.483 nan 4.470 nan 0.000 0.201 107 S C -2.060 172.521 174.600 -0.032 0.000 1.422 107 S CA -2.821 55.367 58.200 -0.019 0.000 1.216 107 S CB 0.612 63.801 63.200 -0.019 0.000 1.130 107 S HN -0.674 7.627 8.310 -0.014 0.000 0.465 108 P HA -0.217 nan 4.420 nan 0.000 0.216 108 P C 0.604 177.849 177.300 -0.091 0.000 1.150 108 P CA 2.033 65.091 63.100 -0.070 0.000 0.837 108 P CB -0.237 31.436 31.700 -0.045 0.000 0.786 109 D N -4.287 116.077 120.400 -0.059 0.000 2.354 109 D HA -0.257 nan 4.640 nan 0.000 0.216 109 D C 2.173 178.439 176.300 -0.057 0.000 0.970 109 D CA 2.634 56.601 54.000 -0.055 0.000 0.905 109 D CB -1.376 39.402 40.800 -0.036 0.000 0.903 109 D HN 0.577 8.920 8.370 -0.044 0.000 0.508 110 E N 0.916 121.081 120.200 -0.058 0.000 2.153 110 E HA -0.266 nan 4.350 nan 0.000 0.194 110 E C 2.685 179.248 176.600 -0.062 0.000 0.988 110 E CA 2.151 58.520 56.400 -0.052 0.000 0.811 110 E CB -0.248 29.424 29.700 -0.046 0.000 0.746 110 E HN -0.610 7.647 8.360 -0.058 0.068 0.466 111 L N -1.317 119.851 121.223 -0.092 0.000 2.129 111 L HA -0.341 nan 4.340 nan 0.000 0.212 111 L C 2.295 179.124 176.870 -0.069 0.000 1.087 111 L CA 2.694 57.474 54.840 -0.101 0.000 0.757 111 L CB -0.421 41.533 42.059 -0.176 0.000 0.896 111 L HN -0.266 7.882 8.230 -0.112 0.015 0.434 112 E N -1.470 118.695 120.200 -0.059 0.000 2.358 112 E HA -0.131 nan 4.350 nan 0.000 0.195 112 E C 1.233 177.816 176.600 -0.028 0.000 1.010 112 E CA 2.024 58.400 56.400 -0.039 0.000 0.856 112 E CB -0.365 29.314 29.700 -0.035 0.000 0.795 112 E HN -0.222 7.949 8.360 -0.064 0.150 0.504 113 S N -1.813 113.869 115.700 -0.030 0.000 2.631 113 S HA -0.035 nan 4.470 nan 0.000 0.217 113 S C 0.303 174.890 174.600 -0.023 0.000 0.958 113 S CA 0.887 59.072 58.200 -0.025 0.000 0.920 113 S CB 0.428 63.612 63.200 -0.027 0.000 0.776 113 S HN -0.505 7.660 8.310 -0.037 0.123 0.517 114 L N 0.643 121.855 121.223 -0.018 0.000 2.400 114 L HA 0.359 nan 4.340 nan 0.000 0.264 114 L C -0.927 175.959 176.870 0.027 0.000 1.061 114 L CA -1.127 53.709 54.840 -0.007 0.000 0.799 114 L CB 1.609 43.658 42.059 -0.017 0.000 1.240 114 L HN -0.651 7.502 8.230 -0.022 0.063 0.461 115 L N -0.644 120.617 121.223 0.064 0.000 2.367 115 L HA 0.063 nan 4.340 nan 0.000 0.275 115 L C 0.204 177.203 176.870 0.216 0.000 1.129 115 L CA -0.450 54.464 54.840 0.123 0.000 0.839 115 L CB -0.268 41.885 42.059 0.156 0.000 1.133 115 L HN 0.282 8.544 8.230 0.052 0.000 0.453 116 G N 1.045 109.951 108.800 0.177 0.000 2.588 116 G HA2 0.045 nan 3.960 nan 0.000 0.278 116 G HA3 0.045 nan 3.960 nan 0.000 0.278 116 G C -0.463 174.598 174.900 0.269 0.000 1.307 116 G CA -1.137 44.088 45.100 0.208 0.000 1.016 116 G HN -0.072 8.566 8.290 0.123 -0.275 0.503 117 A N -0.313 122.650 122.820 0.238 0.000 1.855 117 A HA -0.243 nan 4.320 nan 0.000 0.215 117 A C 1.964 179.592 177.584 0.072 0.000 1.191 117 A CA 3.074 55.199 52.037 0.147 0.000 0.613 117 A CB -0.623 18.456 19.000 0.133 0.000 0.829 117 A HN 0.648 8.921 8.150 0.206 0.000 0.442 118 K N -1.820 118.618 120.400 0.063 0.000 2.103 118 K HA -0.312 nan 4.320 nan 0.000 0.207 118 K C 2.176 178.807 176.600 0.051 0.000 1.048 118 K CA 2.423 58.734 56.287 0.039 0.000 0.930 118 K CB -0.954 31.565 32.500 0.032 0.000 0.716 118 K HN 0.289 8.580 8.250 0.069 0.000 0.444 119 E N -2.241 118.009 120.200 0.083 0.000 2.204 119 E HA -0.212 nan 4.350 nan 0.000 0.194 119 E C 2.260 178.945 176.600 0.142 0.000 0.989 119 E CA 2.923 59.380 56.400 0.095 0.000 0.824 119 E CB -0.478 29.276 29.700 0.090 0.000 0.756 119 E HN 0.529 8.945 8.360 0.093 0.000 0.477 120 Y N 0.467 120.770 120.300 0.005 0.000 2.262 120 Y HA -0.139 nan 4.550 nan 0.000 0.295 120 Y C 1.385 177.285 175.900 0.000 0.000 1.121 120 Y CA 2.996 61.101 58.100 0.009 0.000 1.144 120 Y CB 0.421 38.752 38.460 -0.215 0.000 1.043 120 Y HN -0.463 7.789 8.280 0.184 0.138 0.528 121 T N 3.590 118.039 114.554 -0.176 0.000 2.665 121 T HA -0.541 nan 4.350 nan 0.000 0.268 121 T C 1.674 176.273 174.700 -0.169 0.000 1.035 121 T CA 5.565 67.536 62.100 -0.216 0.000 1.151 121 T CB -0.718 68.092 68.868 -0.097 0.000 0.862 121 T HN 0.192 8.404 8.240 -0.047 0.000 0.438 122 K N 1.071 121.434 120.400 -0.063 0.000 2.057 122 K HA -0.298 nan 4.320 nan 0.000 0.207 122 K C 1.567 178.159 176.600 -0.012 0.000 1.049 122 K CA 3.427 59.699 56.287 -0.024 0.000 0.931 122 K CB -0.061 32.454 32.500 0.025 0.000 0.714 122 K HN -0.252 7.978 8.250 -0.026 0.005 0.440 123 F N 0.314 120.171 119.950 -0.154 0.000 2.234 123 F HA -0.235 nan 4.527 nan 0.000 0.299 123 F C 1.686 177.354 175.800 -0.219 0.000 1.087 123 F CA 2.876 60.792 58.000 -0.141 0.000 1.340 123 F CB 0.067 39.010 39.000 -0.096 0.000 1.031 123 F HN -0.572 7.724 8.300 0.141 0.089 0.500 124 C N -0.029 118.929 119.300 -0.570 0.000 2.435 124 C HA -0.397 nan 4.460 nan 0.000 0.279 124 C C 1.922 176.646 174.990 -0.443 0.000 1.321 124 C CA 4.143 62.705 59.018 -0.760 0.000 1.752 124 C CB -2.003 25.221 27.740 -0.860 0.000 1.959 124 C HN 0.661 8.549 8.230 -0.426 0.087 0.500 125 E N 0.259 120.295 120.200 -0.274 0.000 2.051 125 E HA -0.458 nan 4.350 nan 0.000 0.192 125 E C 2.262 178.777 176.600 -0.142 0.000 0.991 125 E CA 3.793 60.102 56.400 -0.153 0.000 0.799 125 E CB -0.212 29.431 29.700 -0.095 0.000 0.748 125 E HN 0.347 8.466 8.360 -0.256 0.088 0.449 126 E N -1.427 118.675 120.200 -0.163 0.000 2.153 126 E HA -0.277 nan 4.350 nan 0.000 0.194 126 E C 2.330 178.827 176.600 -0.172 0.000 0.988 126 E CA 2.624 58.950 56.400 -0.124 0.000 0.811 126 E CB -0.266 29.394 29.700 -0.067 0.000 0.746 126 E HN -0.143 8.115 8.360 -0.170 0.000 0.466 127 E N -0.921 119.080 120.200 -0.332 0.000 2.072 127 E HA -0.193 nan 4.350 nan 0.000 0.190 127 E C 2.416 178.961 176.600 -0.091 0.000 0.982 127 E CA 2.572 58.813 56.400 -0.264 0.000 0.803 127 E CB 0.228 29.669 29.700 -0.432 0.000 0.755 127 E HN -0.402 7.563 8.360 -0.490 0.101 0.453 128 D N 0.705 121.063 120.400 -0.071 0.000 2.144 128 D HA -0.182 nan 4.640 nan 0.000 0.199 128 D C 1.955 178.271 176.300 0.027 0.000 0.984 128 D CA 2.850 56.867 54.000 0.027 0.000 0.834 128 D CB -0.464 40.353 40.800 0.028 0.000 0.955 128 D HN 0.130 8.410 8.370 -0.149 0.000 0.465 129 A N -2.014 120.802 122.820 -0.008 0.000 2.235 129 A HA -0.006 nan 4.320 nan 0.000 0.208 129 A C 0.158 177.752 177.584 0.018 0.000 1.172 129 A CA 1.246 53.285 52.037 0.003 0.000 0.786 129 A CB -0.564 18.426 19.000 -0.016 0.000 0.804 129 A HN 0.149 8.267 8.150 -0.043 0.006 0.479 130 A N -2.211 120.629 122.820 0.034 0.000 2.462 130 A HA 0.080 nan 4.320 nan 0.000 0.261 130 A C -1.288 176.369 177.584 0.121 0.000 1.323 130 A CA 0.080 52.147 52.037 0.051 0.000 0.913 130 A CB 0.440 19.465 19.000 0.042 0.000 1.028 130 A HN -0.349 7.609 8.150 0.025 0.206 0.511 131 H N 0.000 119.070 119.070 -0.001 0.000 2.539 131 H HA 0.000 nan 4.556 nan 0.000 0.296 131 H CA 0.000 56.050 56.048 0.004 0.000 1.023 131 H CB 0.000 29.769 29.762 0.012 0.000 1.292 131 H HN 0.000 8.243 8.280 0.120 0.110 0.496