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 2z7a_1_C DATA FIRST_RESID 3 DATA SEQUENCE QTTQSPALIA SQSSWRCVQA HDREGWLALM ADDVVIEDPI GKSVTNPDGS DATA SEQUENCE GIKGKEAVGA FFDTHIAANR LTVTCEETFP SSSPDEIAHI LVLHSEFXGG DATA SEQUENCE FTSEVRGVFT YRVNKAGLIT NMRGYWNLDM MTFG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 T N 0.570 115.123 114.554 -0.001 0.000 2.918 4 T HA 0.380 4.730 4.350 0.001 0.000 0.283 4 T C 0.183 174.880 174.700 -0.004 0.000 1.001 4 T CA 0.213 62.311 62.100 -0.002 0.000 1.041 4 T CB 1.465 70.332 68.868 -0.001 0.000 1.028 4 T HN 0.394 nan 8.240 nan 0.000 0.511 5 T N 2.599 117.150 114.554 -0.005 0.000 2.868 5 T HA 0.423 4.774 4.350 0.001 0.000 0.292 5 T C -0.578 174.118 174.700 -0.008 0.000 1.028 5 T CA -0.236 61.860 62.100 -0.007 0.000 1.059 5 T CB 0.409 69.274 68.868 -0.005 0.000 0.991 5 T HN 0.667 nan 8.240 nan 0.000 0.531 6 Q N 0.805 120.598 119.800 -0.012 0.000 2.456 6 Q HA 0.477 4.818 4.340 0.001 0.000 0.284 6 Q C -0.630 175.360 176.000 -0.016 0.000 1.061 6 Q CA -1.055 54.740 55.803 -0.014 0.000 0.799 6 Q CB 1.926 30.651 28.738 -0.021 0.000 1.445 6 Q HN 0.786 nan 8.270 nan 0.000 0.411 7 S N -0.043 115.648 115.700 -0.014 0.000 2.585 7 S HA 0.186 4.657 4.470 0.001 0.000 0.273 7 S C -1.984 172.602 174.600 -0.024 0.000 1.339 7 S CA -0.890 57.302 58.200 -0.013 0.000 1.028 7 S CB 0.626 63.823 63.200 -0.005 0.000 0.906 7 S HN 0.364 nan 8.310 nan 0.000 0.528 8 P HA -0.087 nan 4.420 nan 0.000 0.216 8 P C 1.551 178.828 177.300 -0.039 0.000 1.150 8 P CA 1.933 65.016 63.100 -0.028 0.000 0.843 8 P CB -0.241 31.449 31.700 -0.016 0.000 0.787 9 A N -0.789 122.019 122.820 -0.021 0.000 1.902 9 A HA -0.171 4.150 4.320 0.001 0.000 0.217 9 A C 2.128 179.665 177.584 -0.078 0.000 1.181 9 A CA 1.427 53.455 52.037 -0.016 0.000 0.623 9 A CB -1.607 17.411 19.000 0.030 0.000 0.818 9 A HN 0.163 nan 8.150 nan 0.000 0.443 10 L N 0.234 121.419 121.223 -0.063 0.000 2.027 10 L HA -0.098 4.243 4.340 0.001 0.000 0.206 10 L C 2.222 178.976 176.870 -0.194 0.000 1.074 10 L CA 1.699 56.485 54.840 -0.089 0.000 0.745 10 L CB -0.524 41.522 42.059 -0.023 0.000 0.898 10 L HN 0.451 nan 8.230 nan 0.000 0.433 11 I N -0.160 120.326 120.570 -0.141 0.000 2.118 11 I HA -0.374 3.797 4.170 0.001 0.000 0.241 11 I C 2.623 178.608 176.117 -0.220 0.000 1.070 11 I CA 1.497 62.705 61.300 -0.153 0.000 1.327 11 I CB -0.915 37.031 38.000 -0.090 0.000 1.034 11 I HN 0.384 nan 8.210 nan 0.000 0.405 12 A N 0.175 122.874 122.820 -0.203 0.000 1.877 12 A HA -0.198 4.122 4.320 0.001 0.000 0.216 12 A C 2.499 179.835 177.584 -0.412 0.000 1.186 12 A CA 2.189 54.103 52.037 -0.205 0.000 0.620 12 A CB -0.853 18.087 19.000 -0.100 0.000 0.822 12 A HN 0.390 nan 8.150 nan 0.000 0.443 13 S N -0.158 115.123 115.700 -0.698 0.000 2.377 13 S HA -0.298 4.173 4.470 0.001 0.000 0.224 13 S C 2.141 175.653 174.600 -1.814 0.000 1.042 13 S CA 1.916 59.257 58.200 -1.432 0.000 1.086 13 S CB -0.530 61.956 63.200 -1.190 0.000 0.995 13 S HN 0.703 nan 8.310 nan 0.000 0.428 14 Q N 0.554 119.537 119.800 -1.361 0.000 2.112 14 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 14 Q C 2.461 178.169 176.000 -0.487 0.000 0.987 14 Q CA 1.749 56.971 55.803 -0.969 0.000 0.858 14 Q CB -0.287 28.200 28.738 -0.418 0.000 0.905 14 Q HN 0.449 nan 8.270 nan 0.000 0.420 15 S N 0.228 115.717 115.700 -0.351 0.000 2.387 15 S HA -0.117 4.354 4.470 0.001 0.000 0.226 15 S C 1.972 176.556 174.600 -0.026 0.000 1.026 15 S CA 0.876 58.996 58.200 -0.132 0.000 0.972 15 S CB -0.189 62.960 63.200 -0.083 0.000 0.814 15 S HN 0.326 nan 8.310 nan 0.000 0.477 16 S N 0.763 116.422 115.700 -0.067 0.000 2.353 16 S HA -0.150 4.320 4.470 0.001 0.000 0.222 16 S C 1.634 176.405 174.600 0.284 0.000 1.035 16 S CA 1.497 59.859 58.200 0.270 0.000 1.025 16 S CB -0.490 62.920 63.200 0.350 0.000 0.902 16 S HN 0.686 nan 8.310 nan 0.000 0.440 17 W N 1.835 123.183 121.300 0.081 0.000 2.338 17 W HA -0.009 4.651 4.660 0.001 0.000 0.304 17 W C 2.715 179.212 176.519 -0.036 0.000 1.212 17 W CA 0.784 58.118 57.345 -0.018 0.000 1.264 17 W CB -1.432 27.982 29.460 -0.076 0.000 1.142 17 W HN 0.425 nan 8.180 nan 0.000 0.512 18 R N 0.046 120.659 120.500 0.187 0.000 2.075 18 R HA -0.129 4.212 4.340 0.001 0.000 0.232 18 R C 2.263 178.605 176.300 0.071 0.000 1.126 18 R CA 2.086 58.249 56.100 0.105 0.000 0.963 18 R CB -0.714 29.627 30.300 0.068 0.000 0.858 18 R HN 0.052 nan 8.270 nan 0.000 0.435 19 C N 0.213 119.573 119.300 0.100 0.000 2.446 19 C HA -0.067 4.393 4.460 0.001 0.000 0.277 19 C C 2.689 177.672 174.990 -0.012 0.000 1.275 19 C CA 0.789 59.867 59.018 0.100 0.000 1.727 19 C CB -0.658 27.228 27.740 0.243 0.000 2.010 19 C HN 0.591 nan 8.230 nan 0.000 0.486 20 V N -0.056 119.768 119.914 -0.152 0.000 2.332 20 V HA -0.292 3.828 4.120 0.001 0.000 0.248 20 V C 2.033 177.926 176.094 -0.335 0.000 1.055 20 V CA 2.124 64.229 62.300 -0.325 0.000 1.038 20 V CB -1.233 30.334 31.823 -0.427 0.000 0.651 20 V HN 0.599 nan 8.190 nan 0.000 0.450 21 Q N 0.744 120.422 119.800 -0.204 0.000 2.230 21 Q HA 0.133 4.474 4.340 0.001 0.000 0.202 21 Q C 2.308 178.195 176.000 -0.189 0.000 0.963 21 Q CA 1.460 57.137 55.803 -0.209 0.000 0.866 21 Q CB -0.334 28.362 28.738 -0.070 0.000 0.931 21 Q HN 0.778 nan 8.270 nan 0.000 0.452 22 A N -0.272 122.496 122.820 -0.087 0.000 2.169 22 A HA -0.039 4.281 4.320 0.001 0.000 0.212 22 A C -0.335 177.330 177.584 0.135 0.000 1.153 22 A CA 0.416 52.474 52.037 0.036 0.000 0.756 22 A CB -0.331 18.705 19.000 0.060 0.000 0.813 22 A HN 0.534 nan 8.150 nan 0.000 0.471 23 H N -0.978 118.178 119.070 0.142 0.000 2.826 23 H HA -0.142 4.415 4.556 0.001 0.000 0.306 23 H C -0.487 175.025 175.328 0.308 0.000 1.235 23 H CA 0.756 56.970 56.048 0.276 0.000 1.150 23 H CB -1.337 28.522 29.762 0.162 0.000 1.409 23 H HN 0.501 nan 8.280 nan 0.000 0.420 24 D N 0.186 120.729 120.400 0.238 0.000 2.499 24 D HA 0.171 4.812 4.640 0.001 0.000 0.225 24 D C 1.315 177.589 176.300 -0.044 0.000 1.124 24 D CA -0.369 53.695 54.000 0.107 0.000 0.938 24 D CB 0.318 41.173 40.800 0.091 0.000 1.014 24 D HN 0.447 nan 8.370 nan 0.000 0.517 25 R N 2.355 122.669 120.500 -0.310 0.000 2.070 25 R HA -0.135 4.206 4.340 0.001 0.000 0.233 25 R C 1.546 177.686 176.300 -0.267 0.000 1.137 25 R CA 1.386 57.007 56.100 -0.799 0.000 0.945 25 R CB 0.223 30.064 30.300 -0.765 0.000 0.845 25 R HN 0.394 nan 8.270 nan 0.000 0.430 26 E N -0.553 119.571 120.200 -0.126 0.000 2.106 26 E HA -0.116 4.235 4.350 0.001 0.000 0.192 26 E C 1.968 178.561 176.600 -0.013 0.000 0.984 26 E CA 1.399 57.767 56.400 -0.053 0.000 0.806 26 E CB -0.767 28.916 29.700 -0.028 0.000 0.750 26 E HN 0.518 nan 8.360 nan 0.000 0.458 27 G N 0.525 109.335 108.800 0.018 0.000 2.402 27 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 27 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 27 G C 1.294 176.260 174.900 0.109 0.000 1.162 27 G CA 0.581 45.712 45.100 0.053 0.000 0.777 27 G HN 0.307 nan 8.290 nan 0.000 0.539 28 W N 1.318 122.577 121.300 -0.069 0.000 2.338 28 W HA 0.005 4.665 4.660 0.001 0.000 0.304 28 W C 2.341 178.840 176.519 -0.033 0.000 1.212 28 W CA 1.148 58.473 57.345 -0.033 0.000 1.264 28 W CB -0.384 29.071 29.460 -0.008 0.000 1.142 28 W HN 0.140 nan 8.180 nan 0.000 0.512 29 L N 0.120 121.312 121.223 -0.052 0.000 2.291 29 L HA -0.076 4.265 4.340 0.001 0.000 0.214 29 L C 2.533 179.319 176.870 -0.140 0.000 1.120 29 L CA 0.992 55.729 54.840 -0.172 0.000 0.799 29 L CB -1.172 40.831 42.059 -0.093 0.000 0.925 29 L HN 0.006 nan 8.230 nan 0.000 0.446 30 A N 0.022 122.794 122.820 -0.081 0.000 2.066 30 A HA -0.057 4.264 4.320 0.001 0.000 0.218 30 A C 2.187 179.728 177.584 -0.073 0.000 1.157 30 A CA 0.912 52.913 52.037 -0.059 0.000 0.670 30 A CB -0.462 18.521 19.000 -0.028 0.000 0.804 30 A HN 0.378 nan 8.150 nan 0.000 0.453 31 L N -0.481 120.683 121.223 -0.098 0.000 2.376 31 L HA -0.017 4.324 4.340 0.001 0.000 0.219 31 L C 0.367 177.157 176.870 -0.134 0.000 1.133 31 L CA 0.151 54.928 54.840 -0.106 0.000 0.816 31 L CB -0.374 41.622 42.059 -0.106 0.000 0.933 31 L HN 0.351 nan 8.230 nan 0.000 0.449 32 M N -0.061 119.434 119.600 -0.176 0.000 2.318 32 M HA 0.382 4.862 4.480 0.001 0.000 0.347 32 M C 0.318 176.549 176.300 -0.115 0.000 1.175 32 M CA -0.554 54.640 55.300 -0.178 0.000 1.075 32 M CB 1.024 33.471 32.600 -0.255 0.000 1.614 32 M HN -0.107 nan 8.290 nan 0.000 0.456 33 A N 1.738 124.503 122.820 -0.092 0.000 2.346 33 A HA 0.212 4.533 4.320 0.001 0.000 0.252 33 A C 0.849 178.392 177.584 -0.068 0.000 1.089 33 A CA -0.296 51.701 52.037 -0.066 0.000 0.797 33 A CB 0.205 19.176 19.000 -0.050 0.000 1.047 33 A HN 0.855 nan 8.150 nan 0.000 0.494 34 D N -0.009 120.361 120.400 -0.050 0.000 2.218 34 D HA -0.113 4.528 4.640 0.001 0.000 0.204 34 D C 0.378 176.652 176.300 -0.043 0.000 0.976 34 D CA 1.802 55.775 54.000 -0.044 0.000 0.853 34 D CB -0.006 40.775 40.800 -0.031 0.000 0.939 34 D HN 0.701 nan 8.370 nan 0.000 0.481 35 D N -0.125 120.250 120.400 -0.043 0.000 2.525 35 D HA 0.020 4.661 4.640 0.001 0.000 0.229 35 D C 0.478 176.748 176.300 -0.049 0.000 1.202 35 D CA -0.476 53.501 54.000 -0.039 0.000 0.828 35 D CB -0.320 40.462 40.800 -0.030 0.000 1.008 35 D HN -0.114 nan 8.370 nan 0.000 0.493 36 V N 0.449 120.322 119.914 -0.068 0.000 2.872 36 V HA 0.146 4.267 4.120 0.001 0.000 0.307 36 V C -0.314 175.729 176.094 -0.085 0.000 1.072 36 V CA -0.003 62.245 62.300 -0.087 0.000 1.148 36 V CB 1.244 32.988 31.823 -0.133 0.000 0.954 36 V HN 0.119 nan 8.190 nan 0.000 0.490 37 V N 7.846 127.709 119.914 -0.086 0.000 2.376 37 V HA 0.434 4.554 4.120 0.001 0.000 0.287 37 V C -0.192 175.833 176.094 -0.115 0.000 1.015 37 V CA -0.671 61.577 62.300 -0.088 0.000 0.834 37 V CB 1.453 33.235 31.823 -0.068 0.000 1.001 37 V HN 0.661 nan 8.190 nan 0.000 0.428 38 I N 4.026 124.508 120.570 -0.146 0.000 2.312 38 I HA 0.384 4.555 4.170 0.001 0.000 0.291 38 I C 0.474 176.494 176.117 -0.162 0.000 1.031 38 I CA -0.046 61.146 61.300 -0.180 0.000 1.293 38 I CB 1.012 38.836 38.000 -0.292 0.000 1.403 38 I HN 0.718 nan 8.210 nan 0.000 0.484 39 E N 4.373 124.490 120.200 -0.139 0.000 2.561 39 E HA 0.155 4.505 4.350 0.001 0.000 0.225 39 E C -0.742 175.771 176.600 -0.145 0.000 1.035 39 E CA -0.189 56.120 56.400 -0.152 0.000 0.904 39 E CB 0.688 30.280 29.700 -0.180 0.000 1.291 39 E HN 0.343 nan 8.360 nan 0.000 0.444 40 D N 3.280 123.635 120.400 -0.076 0.000 2.460 40 D HA 0.178 4.819 4.640 0.001 0.000 0.268 40 D C -2.499 173.845 176.300 0.075 0.000 1.153 40 D CA -2.219 51.857 54.000 0.127 0.000 0.929 40 D CB 0.942 41.917 40.800 0.292 0.000 1.015 40 D HN 0.153 nan 8.370 nan 0.000 0.502 41 P HA 0.399 nan 4.420 nan 0.000 0.289 41 P C 0.235 177.226 177.300 -0.515 0.000 1.300 41 P CA -0.720 61.892 63.100 -0.814 0.000 0.828 41 P CB 1.604 32.296 31.700 -1.681 0.000 1.235 42 I N -0.244 120.002 120.570 -0.539 0.000 2.692 42 I HA 0.392 4.562 4.170 0.001 0.000 0.284 42 I C 1.204 177.108 176.117 -0.354 0.000 1.159 42 I CA 1.154 62.201 61.300 -0.422 0.000 1.423 42 I CB -0.703 36.984 38.000 -0.520 0.000 1.380 42 I HN 0.712 nan 8.210 nan 0.000 0.580 43 G N 4.766 113.419 108.800 -0.245 0.000 2.699 43 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 43 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 43 G C -0.577 174.220 174.900 -0.170 0.000 1.301 43 G CA -0.975 44.012 45.100 -0.188 0.000 0.816 43 G HN 0.619 nan 8.290 nan 0.000 0.595 44 K N 0.307 120.637 120.400 -0.117 0.000 2.484 44 K HA 0.427 4.748 4.320 0.001 0.000 0.280 44 K C 0.472 177.011 176.600 -0.102 0.000 1.013 44 K CA 1.168 57.404 56.287 -0.086 0.000 1.029 44 K CB 0.853 33.320 32.500 -0.054 0.000 0.902 44 K HN 0.837 nan 8.250 nan 0.000 0.481 45 S N 1.258 116.909 115.700 -0.082 0.000 2.643 45 S HA 0.103 4.574 4.470 0.001 0.000 0.266 45 S C 0.942 175.537 174.600 -0.008 0.000 1.130 45 S CA -0.811 57.347 58.200 -0.070 0.000 0.817 45 S CB 0.957 64.047 63.200 -0.183 0.000 1.107 45 S HN 0.233 nan 8.310 nan 0.000 0.471 46 V N 2.141 122.078 119.914 0.038 0.000 2.222 46 V HA -0.231 3.890 4.120 0.001 0.000 0.252 46 V C 2.719 178.851 176.094 0.063 0.000 1.060 46 V CA 2.971 65.317 62.300 0.076 0.000 1.027 46 V CB -1.369 30.522 31.823 0.115 0.000 0.644 46 V HN 1.072 nan 8.190 nan 0.000 0.448 47 T N -2.299 112.249 114.554 -0.010 0.000 3.163 47 T HA -0.035 4.316 4.350 0.001 0.000 0.260 47 T C 0.869 175.645 174.700 0.126 0.000 1.156 47 T CA 1.050 63.084 62.100 -0.110 0.000 1.072 47 T CB -0.327 68.528 68.868 -0.021 0.000 0.937 47 T HN 0.398 nan 8.240 nan 0.000 0.528 48 N N 1.176 119.902 118.700 0.044 0.000 2.703 48 N HA 0.331 5.072 4.740 0.001 0.000 0.283 48 N C -2.545 172.970 175.510 0.007 0.000 1.851 48 N CA -2.254 50.806 53.050 0.017 0.000 0.826 48 N CB 1.313 39.753 38.487 -0.078 0.000 1.239 48 N HN -0.005 nan 8.380 nan 0.000 0.495 49 P HA -0.136 nan 4.420 nan 0.000 0.215 49 P C 0.769 178.076 177.300 0.011 0.000 1.157 49 P CA 1.429 64.550 63.100 0.036 0.000 0.874 49 P CB 0.203 31.941 31.700 0.063 0.000 0.790 50 D N -1.939 118.468 120.400 0.010 0.000 2.355 50 D HA 0.025 4.666 4.640 0.001 0.000 0.218 50 D C 1.427 177.712 176.300 -0.024 0.000 1.004 50 D CA 0.934 54.932 54.000 -0.004 0.000 0.880 50 D CB -1.020 39.781 40.800 0.001 0.000 0.911 50 D HN 0.262 nan 8.370 nan 0.000 0.528 51 G N 0.619 109.397 108.800 -0.038 0.000 2.166 51 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 51 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 51 G C 0.916 175.774 174.900 -0.069 0.000 0.986 51 G CA 0.960 46.020 45.100 -0.067 0.000 0.683 51 G HN 0.671 nan 8.290 nan 0.000 0.527 52 S N -0.890 114.779 115.700 -0.051 0.000 2.539 52 S HA 0.575 5.046 4.470 0.001 0.000 0.221 52 S C 1.392 175.959 174.600 -0.055 0.000 0.987 52 S CA 0.848 59.017 58.200 -0.051 0.000 0.929 52 S CB 1.074 64.253 63.200 -0.034 0.000 0.832 52 S HN 2.434 nan 8.310 nan 0.000 0.492 53 G N 0.999 109.766 108.800 -0.054 0.000 2.603 53 G HA2 0.022 3.982 3.960 0.001 0.000 0.686 53 G HA3 0.022 3.982 3.960 0.001 0.000 0.686 53 G C -1.110 173.773 174.900 -0.028 0.000 1.286 53 G CA -0.734 44.331 45.100 -0.059 0.000 0.871 53 G HN 0.367 nan 8.290 nan 0.000 0.568 54 I N 0.846 121.392 120.570 -0.040 0.000 2.331 54 I HA 0.428 4.599 4.170 0.001 0.000 0.292 54 I C 0.552 176.648 176.117 -0.034 0.000 0.998 54 I CA -0.121 61.174 61.300 -0.008 0.000 1.267 54 I CB 1.612 39.621 38.000 0.014 0.000 1.386 54 I HN 0.372 nan 8.210 nan 0.000 0.476 55 K N 5.173 125.566 120.400 -0.012 0.000 2.394 55 K HA 0.735 5.056 4.320 0.001 0.000 0.260 55 K C -0.023 176.567 176.600 -0.018 0.000 0.967 55 K CA -0.688 55.584 56.287 -0.024 0.000 0.855 55 K CB 1.733 34.222 32.500 -0.018 0.000 1.101 55 K HN 0.888 nan 8.250 nan 0.000 0.433 56 G N 2.129 110.907 108.800 -0.036 0.000 2.699 56 G HA2 -0.236 3.724 3.960 0.001 0.000 0.686 56 G HA3 -0.236 3.724 3.960 0.001 0.000 0.686 56 G C 0.153 175.031 174.900 -0.036 0.000 1.301 56 G CA -0.730 44.349 45.100 -0.034 0.000 0.816 56 G HN 0.632 nan 8.290 nan 0.000 0.595 57 K N -0.095 120.281 120.400 -0.041 0.000 2.148 57 K HA -0.043 4.278 4.320 0.001 0.000 0.204 57 K C 2.260 178.861 176.600 0.001 0.000 1.050 57 K CA 1.527 57.788 56.287 -0.045 0.000 0.942 57 K CB 0.025 32.492 32.500 -0.054 0.000 0.724 57 K HN 0.605 nan 8.250 nan 0.000 0.446 58 E N 0.765 120.974 120.200 0.015 0.000 2.031 58 E HA -0.206 4.144 4.350 0.001 0.000 0.193 58 E C 2.014 178.659 176.600 0.075 0.000 0.994 58 E CA 1.156 57.580 56.400 0.040 0.000 0.800 58 E CB -0.040 29.678 29.700 0.031 0.000 0.752 58 E HN 0.319 nan 8.360 nan 0.000 0.447 59 A N 0.531 123.395 122.820 0.074 0.000 1.902 59 A HA -0.149 4.172 4.320 0.001 0.000 0.217 59 A C 2.401 180.098 177.584 0.188 0.000 1.181 59 A CA 1.432 53.539 52.037 0.116 0.000 0.623 59 A CB -0.675 18.377 19.000 0.087 0.000 0.818 59 A HN 0.225 nan 8.150 nan 0.000 0.443 60 V N -0.138 119.855 119.914 0.132 0.000 2.407 60 V HA -0.189 3.932 4.120 0.001 0.000 0.248 60 V C 2.735 179.060 176.094 0.385 0.000 1.055 60 V CA 1.929 64.335 62.300 0.177 0.000 1.049 60 V CB -1.297 30.475 31.823 -0.085 0.000 0.662 60 V HN 0.629 nan 8.190 nan 0.000 0.455 61 G N -0.591 108.365 108.800 0.261 0.000 2.403 61 G HA2 -0.127 3.833 3.960 0.001 0.000 0.216 61 G HA3 -0.127 3.833 3.960 0.001 0.000 0.216 61 G C 1.763 176.879 174.900 0.360 0.000 1.154 61 G CA 0.871 46.151 45.100 0.300 0.000 0.784 61 G HN 0.589 nan 8.290 nan 0.000 0.538 62 A N 0.565 123.551 122.820 0.278 0.000 1.933 62 A HA 0.029 4.350 4.320 0.001 0.000 0.218 62 A C 2.145 179.902 177.584 0.288 0.000 1.175 62 A CA 1.535 53.711 52.037 0.232 0.000 0.628 62 A CB -0.572 18.529 19.000 0.167 0.000 0.814 62 A HN 0.443 nan 8.150 nan 0.000 0.444 63 F N -0.518 119.594 119.950 0.269 0.000 2.134 63 F HA -0.182 4.346 4.527 0.001 0.000 0.299 63 F C 1.916 177.931 175.800 0.357 0.000 1.097 63 F CA 2.058 60.271 58.000 0.356 0.000 1.264 63 F CB -0.334 38.910 39.000 0.408 0.000 1.001 63 F HN 0.308 nan 8.300 nan 0.000 0.479 64 F N 1.299 121.551 119.950 0.503 0.000 2.134 64 F HA -0.205 4.322 4.527 0.001 0.000 0.299 64 F C 2.154 177.981 175.800 0.044 0.000 1.097 64 F CA 1.990 60.158 58.000 0.279 0.000 1.264 64 F CB -0.631 38.621 39.000 0.420 0.000 1.001 64 F HN -0.076 nan 8.300 nan 0.000 0.479 65 D N -0.085 120.468 120.400 0.255 0.000 2.123 65 D HA -0.159 4.482 4.640 0.001 0.000 0.196 65 D C 2.268 178.451 176.300 -0.194 0.000 0.992 65 D CA 2.120 56.158 54.000 0.062 0.000 0.833 65 D CB -0.644 40.234 40.800 0.130 0.000 0.954 65 D HN 0.330 nan 8.370 nan 0.000 0.455 66 T N -0.302 114.074 114.554 -0.297 0.000 2.732 66 T HA -0.087 4.263 4.350 0.001 0.000 0.261 66 T C 1.522 175.792 174.700 -0.716 0.000 1.040 66 T CA 1.165 62.920 62.100 -0.574 0.000 1.145 66 T CB -0.322 68.040 68.868 -0.843 0.000 0.866 66 T HN 0.330 nan 8.240 nan 0.000 0.427 67 H N -0.648 118.109 119.070 -0.522 0.000 2.592 67 H HA 0.443 5.000 4.556 0.001 0.000 0.265 67 H C 1.546 176.588 175.328 -0.477 0.000 0.955 67 H CA 0.288 56.007 56.048 -0.548 0.000 1.175 67 H CB 0.325 29.612 29.762 -0.792 0.000 1.433 67 H HN 0.289 nan 8.280 nan 0.000 0.537 68 I N -0.932 119.347 120.570 -0.486 0.000 4.197 68 I HA 0.178 4.349 4.170 0.001 0.000 0.307 68 I C 2.264 178.058 176.117 -0.539 0.000 1.236 68 I CA 0.507 61.475 61.300 -0.553 0.000 1.321 68 I CB 0.051 37.597 38.000 -0.758 0.000 1.309 68 I HN 0.170 nan 8.210 nan 0.000 0.450 69 A N 1.575 123.970 122.820 -0.709 0.000 1.884 69 A HA -0.237 4.084 4.320 0.001 0.000 0.219 69 A C 2.344 179.737 177.584 -0.318 0.000 1.197 69 A CA 2.554 54.333 52.037 -0.430 0.000 0.637 69 A CB -0.811 18.040 19.000 -0.247 0.000 0.827 69 A HN 0.434 nan 8.150 nan 0.000 0.450 70 A N -1.052 121.567 122.820 -0.334 0.000 2.169 70 A HA 0.090 4.410 4.320 0.001 0.000 0.212 70 A C 1.012 178.487 177.584 -0.181 0.000 1.153 70 A CA 0.626 52.471 52.037 -0.319 0.000 0.756 70 A CB -0.397 18.239 19.000 -0.606 0.000 0.813 70 A HN 0.502 nan 8.150 nan 0.000 0.471 71 N N 0.813 119.442 118.700 -0.118 0.000 2.439 71 N HA 0.086 4.827 4.740 0.001 0.000 0.249 71 N C -0.222 175.391 175.510 0.171 0.000 1.003 71 N CA -0.499 52.563 53.050 0.019 0.000 0.942 71 N CB 0.379 38.818 38.487 -0.080 0.000 1.115 71 N HN 0.272 nan 8.380 nan 0.000 0.505 72 R N 4.054 124.651 120.500 0.163 0.000 2.606 72 R HA 0.074 4.415 4.340 0.001 0.000 0.276 72 R C -0.660 175.703 176.300 0.106 0.000 1.416 72 R CA -0.380 55.819 56.100 0.166 0.000 1.064 72 R CB -0.487 29.890 30.300 0.128 0.000 1.117 72 R HN 0.443 nan 8.270 nan 0.000 0.543 73 L N 3.435 124.694 121.223 0.061 0.000 2.282 73 L HA 0.423 4.764 4.340 0.001 0.000 0.288 73 L C -0.942 175.916 176.870 -0.019 0.000 1.033 73 L CA 0.230 55.058 54.840 -0.019 0.000 0.807 73 L CB 2.053 44.050 42.059 -0.104 0.000 1.209 73 L HN 0.369 nan 8.230 nan 0.000 0.423 74 T N 4.675 119.237 114.554 0.014 0.000 2.807 74 T HA 0.573 4.923 4.350 0.001 0.000 0.279 74 T C -0.690 173.960 174.700 -0.083 0.000 0.993 74 T CA -0.386 61.705 62.100 -0.015 0.000 0.970 74 T CB 1.503 70.383 68.868 0.019 0.000 0.950 74 T HN 0.381 nan 8.240 nan 0.000 0.441 75 V N 3.940 123.765 119.914 -0.147 0.000 2.370 75 V HA 0.428 4.549 4.120 0.001 0.000 0.283 75 V C 0.204 176.115 176.094 -0.305 0.000 1.023 75 V CA -0.555 61.576 62.300 -0.283 0.000 0.857 75 V CB 1.664 33.245 31.823 -0.403 0.000 0.985 75 V HN 0.977 nan 8.190 nan 0.000 0.443 76 T N 4.015 118.387 114.554 -0.304 0.000 2.758 76 T HA 0.192 4.543 4.350 0.001 0.000 0.285 76 T C -0.248 174.229 174.700 -0.372 0.000 0.981 76 T CA -0.215 61.723 62.100 -0.270 0.000 0.965 76 T CB 0.968 69.740 68.868 -0.161 0.000 0.927 76 T HN 0.752 nan 8.240 nan 0.000 0.448 77 C N 4.640 123.683 119.300 -0.429 0.000 2.322 77 C HA 0.278 4.739 4.460 0.001 0.000 0.343 77 C C 1.816 176.723 174.990 -0.140 0.000 1.190 77 C CA -0.379 58.399 59.018 -0.399 0.000 1.704 77 C CB -1.381 26.072 27.740 -0.478 0.000 2.293 77 C HN 1.136 nan 8.230 nan 0.000 0.523 78 E N 2.989 123.152 120.200 -0.061 0.000 2.190 78 E HA 0.110 4.461 4.350 0.001 0.000 0.191 78 E C 0.348 176.967 176.600 0.031 0.000 0.978 78 E CA 0.650 57.048 56.400 -0.004 0.000 0.839 78 E CB 0.323 30.033 29.700 0.017 0.000 0.787 78 E HN 0.855 nan 8.360 nan 0.000 0.473 79 E N -0.252 119.999 120.200 0.084 0.000 2.422 79 E HA 0.204 4.555 4.350 0.001 0.000 0.289 79 E C -1.736 174.928 176.600 0.107 0.000 0.985 79 E CA -0.460 55.959 56.400 0.031 0.000 0.812 79 E CB 2.077 31.765 29.700 -0.020 0.000 1.226 79 E HN -0.021 nan 8.360 nan 0.000 0.419 80 T N 2.818 117.346 114.554 -0.043 0.000 2.823 80 T HA 0.530 4.881 4.350 0.001 0.000 0.279 80 T C -0.965 173.541 174.700 -0.323 0.000 0.998 80 T CA -0.347 61.771 62.100 0.031 0.000 0.994 80 T CB 0.309 69.291 68.868 0.190 0.000 0.960 80 T HN 0.223 nan 8.240 nan 0.000 0.448 81 F N 3.632 123.562 119.950 -0.034 0.000 2.434 81 F HA 0.368 4.895 4.527 0.001 0.000 0.367 81 F C -2.187 173.580 175.800 -0.055 0.000 1.093 81 F CA -2.318 55.665 58.000 -0.029 0.000 1.085 81 F CB 1.125 40.115 39.000 -0.016 0.000 1.322 81 F HN 0.308 nan 8.300 nan 0.000 0.452 82 P HA 0.124 nan 4.420 nan 0.000 0.269 82 P C -0.047 177.298 177.300 0.076 0.000 1.215 82 P CA -0.076 63.054 63.100 0.051 0.000 0.780 82 P CB 0.944 32.660 31.700 0.027 0.000 0.898 83 S N -0.195 115.537 115.700 0.053 0.000 2.561 83 S HA 0.322 4.793 4.470 0.001 0.000 0.282 83 S C 0.896 175.516 174.600 0.034 0.000 1.123 83 S CA -0.226 58.002 58.200 0.046 0.000 1.011 83 S CB 0.128 63.352 63.200 0.040 0.000 1.244 83 S HN 0.235 nan 8.310 nan 0.000 0.503 84 S N 0.348 116.064 115.700 0.027 0.000 2.540 84 S HA 0.330 4.801 4.470 0.001 0.000 0.218 84 S C 0.511 175.121 174.600 0.017 0.000 0.977 84 S CA -0.227 57.985 58.200 0.020 0.000 0.918 84 S CB 0.055 63.265 63.200 0.017 0.000 0.806 84 S HN 0.652 nan 8.310 nan 0.000 0.496 85 S N 2.650 118.363 115.700 0.020 0.000 2.462 85 S HA 0.360 4.831 4.470 0.001 0.000 0.294 85 S C -1.921 172.691 174.600 0.019 0.000 1.144 85 S CA -1.803 56.408 58.200 0.019 0.000 1.088 85 S CB 1.135 64.348 63.200 0.022 0.000 1.009 85 S HN 0.029 nan 8.310 nan 0.000 0.484 86 P HA 0.077 nan 4.420 nan 0.000 0.233 86 P C -0.022 177.287 177.300 0.014 0.000 1.167 86 P CA 0.663 63.770 63.100 0.011 0.000 0.770 86 P CB 0.126 31.829 31.700 0.006 0.000 0.837 87 D N -0.369 120.043 120.400 0.021 0.000 2.349 87 D HA 0.083 4.724 4.640 0.001 0.000 0.214 87 D C 0.416 176.745 176.300 0.049 0.000 1.063 87 D CA 0.491 54.508 54.000 0.028 0.000 0.847 87 D CB 0.562 41.375 40.800 0.022 0.000 0.933 87 D HN 0.354 nan 8.370 nan 0.000 0.513 88 E N 0.433 120.665 120.200 0.052 0.000 2.272 88 E HA 0.620 4.970 4.350 0.001 0.000 0.269 88 E C -0.752 175.891 176.600 0.071 0.000 0.877 88 E CA -0.615 55.831 56.400 0.076 0.000 0.755 88 E CB 3.139 32.879 29.700 0.067 0.000 1.192 88 E HN -0.068 nan 8.360 nan 0.000 0.422 89 I N 0.931 121.562 120.570 0.102 0.000 2.841 89 I HA 0.604 4.775 4.170 0.001 0.000 0.298 89 I C -1.819 174.350 176.117 0.086 0.000 1.304 89 I CA -0.547 60.783 61.300 0.049 0.000 1.019 89 I CB 1.847 39.838 38.000 -0.016 0.000 1.282 89 I HN 0.714 nan 8.210 nan 0.000 0.432 90 A N 5.516 128.343 122.820 0.013 0.000 2.374 90 A HA 0.832 5.153 4.320 0.001 0.000 0.317 90 A C -1.466 176.128 177.584 0.016 0.000 1.094 90 A CA -0.413 51.699 52.037 0.125 0.000 0.765 90 A CB 1.201 20.268 19.000 0.112 0.000 1.268 90 A HN 0.800 nan 8.150 nan 0.000 0.438 91 H N 0.648 120.028 119.070 0.517 0.000 2.865 91 H HA 0.469 5.026 4.556 0.001 0.000 0.372 91 H C -1.137 174.471 175.328 0.467 0.000 1.173 91 H CA -0.577 55.774 56.048 0.504 0.000 1.147 91 H CB 1.750 31.808 29.762 0.492 0.000 1.805 91 H HN 0.514 nan 8.280 nan 0.000 0.553 92 I N 3.098 123.986 120.570 0.530 0.000 2.312 92 I HA 0.161 4.332 4.170 0.001 0.000 0.291 92 I C -0.220 176.059 176.117 0.271 0.000 1.031 92 I CA -0.061 61.469 61.300 0.384 0.000 1.293 92 I CB 0.440 38.619 38.000 0.298 0.000 1.403 92 I HN 0.080 nan 8.210 nan 0.000 0.484 93 L N 6.603 128.012 121.223 0.309 0.000 2.323 93 L HA 0.680 5.021 4.340 0.001 0.000 0.265 93 L C -0.726 176.171 176.870 0.045 0.000 1.012 93 L CA -1.155 53.697 54.840 0.019 0.000 0.820 93 L CB 2.257 44.151 42.059 -0.274 0.000 1.334 93 L HN 0.166 nan 8.230 nan 0.000 0.427 94 V N 2.898 122.750 119.914 -0.104 0.000 2.409 94 V HA 0.353 4.474 4.120 0.001 0.000 0.291 94 V C -0.495 175.502 176.094 -0.162 0.000 1.020 94 V CA -0.523 61.724 62.300 -0.088 0.000 0.848 94 V CB 1.799 33.581 31.823 -0.069 0.000 0.990 94 V HN 0.334 nan 8.190 nan 0.000 0.430 95 L N 4.714 125.836 121.223 -0.169 0.000 2.255 95 L HA 0.444 4.785 4.340 0.001 0.000 0.289 95 L C -0.198 176.602 176.870 -0.116 0.000 1.046 95 L CA -0.261 54.463 54.840 -0.193 0.000 0.816 95 L CB 0.263 42.159 42.059 -0.272 0.000 1.197 95 L HN 0.694 nan 8.230 nan 0.000 0.427 96 H N 1.803 120.783 119.070 -0.150 0.000 2.638 96 H HA 0.548 5.105 4.556 0.001 0.000 0.303 96 H C -0.622 174.663 175.328 -0.071 0.000 1.034 96 H CA -0.126 55.860 56.048 -0.103 0.000 1.225 96 H CB 0.794 30.507 29.762 -0.082 0.000 1.394 96 H HN 0.617 nan 8.280 nan 0.000 0.477 97 S N 4.058 119.527 115.700 -0.384 0.000 2.508 97 S HA 0.205 4.676 4.470 0.001 0.000 0.284 97 S C -0.358 174.069 174.600 -0.290 0.000 1.192 97 S CA -0.798 57.259 58.200 -0.239 0.000 1.070 97 S CB 1.182 64.300 63.200 -0.135 0.000 1.004 97 S HN 0.784 nan 8.310 nan 0.000 0.493 98 E N 2.183 122.332 120.200 -0.084 0.000 2.316 98 E HA 0.477 4.827 4.350 0.001 0.000 0.254 98 E C -1.621 175.076 176.600 0.162 0.000 0.902 98 E CA -0.372 56.035 56.400 0.012 0.000 0.801 98 E CB 0.669 30.400 29.700 0.052 0.000 1.270 98 E HN 0.443 nan 8.360 nan 0.000 0.414 102 G N 0.357 109.027 108.800 -0.218 0.000 1.828 102 G HA2 0.159 4.120 3.960 0.001 0.000 0.128 102 G HA3 0.159 4.120 3.960 0.001 0.000 0.128 102 G C -0.387 174.391 174.900 -0.203 0.000 2.299 102 G CA -0.044 44.961 45.100 -0.159 0.000 1.389 102 G HN 1.001 nan 8.290 nan 0.000 0.437 103 F N 2.178 122.115 119.950 -0.023 0.000 2.541 103 F HA 0.709 5.237 4.527 0.001 0.000 0.331 103 F C 0.994 176.814 175.800 0.033 0.000 1.057 103 F CA 0.318 58.331 58.000 0.021 0.000 0.975 103 F CB 2.425 41.449 39.000 0.040 0.000 1.246 103 F HN 0.545 nan 8.300 nan 0.000 0.484 104 T N -1.753 112.976 114.554 0.291 0.000 2.905 104 T HA 0.830 5.181 4.350 0.001 0.000 0.283 104 T C -0.631 174.140 174.700 0.117 0.000 1.031 104 T CA -0.696 61.459 62.100 0.091 0.000 1.002 104 T CB 1.595 70.460 68.868 -0.005 0.000 1.200 104 T HN 0.750 nan 8.240 nan 0.000 0.560 105 S N -1.104 114.544 115.700 -0.087 0.000 2.588 105 S HA 0.699 5.170 4.470 0.001 0.000 0.269 105 S C -1.709 172.745 174.600 -0.244 0.000 1.157 105 S CA -0.894 57.233 58.200 -0.121 0.000 0.824 105 S CB 2.092 65.274 63.200 -0.029 0.000 1.126 105 S HN 1.157 nan 8.310 nan 0.000 0.464 106 E N 0.177 120.224 120.200 -0.256 0.000 2.335 106 E HA 0.626 4.976 4.350 0.001 0.000 0.280 106 E C -2.205 174.247 176.600 -0.247 0.000 0.918 106 E CA -0.833 55.459 56.400 -0.179 0.000 0.765 106 E CB 2.287 31.971 29.700 -0.027 0.000 1.218 106 E HN 0.730 nan 8.360 nan 0.000 0.425 107 V N 4.302 124.069 119.914 -0.246 0.000 2.808 107 V HA 0.593 4.713 4.120 0.001 0.000 0.308 107 V C -1.445 174.566 176.094 -0.138 0.000 1.099 107 V CA -0.627 61.521 62.300 -0.252 0.000 0.920 107 V CB 1.959 33.498 31.823 -0.473 0.000 1.014 107 V HN 0.737 nan 8.190 nan 0.000 0.425 108 R N 4.097 124.574 120.500 -0.038 0.000 2.343 108 R HA 0.787 5.128 4.340 0.001 0.000 0.320 108 R C -0.231 176.144 176.300 0.126 0.000 0.956 108 R CA 0.181 56.313 56.100 0.054 0.000 0.836 108 R CB 1.558 31.881 30.300 0.038 0.000 1.151 108 R HN 0.988 nan 8.270 nan 0.000 0.450 109 G N 1.611 110.561 108.800 0.249 0.000 2.725 109 G HA2 0.437 4.397 3.960 0.001 0.000 0.288 109 G HA3 0.437 4.397 3.960 0.001 0.000 0.288 109 G C -1.578 173.419 174.900 0.162 0.000 1.399 109 G CA -0.508 44.685 45.100 0.154 0.000 0.859 109 G HN 0.404 nan 8.290 nan 0.000 0.479 110 V N 0.438 120.355 119.914 0.005 0.000 2.407 110 V HA 0.569 4.690 4.120 0.001 0.000 0.278 110 V C -1.019 175.075 176.094 -0.000 0.000 1.037 110 V CA -0.235 62.122 62.300 0.095 0.000 0.900 110 V CB 0.665 32.463 31.823 -0.041 0.000 0.983 110 V HN 0.473 nan 8.190 nan 0.000 0.459 111 F N 2.731 122.915 119.950 0.390 0.000 2.518 111 F HA 0.536 5.064 4.527 0.002 0.000 0.323 111 F C 0.470 176.531 175.800 0.433 0.000 1.129 111 F CA -0.645 57.598 58.000 0.404 0.000 0.920 111 F CB 2.236 41.507 39.000 0.451 0.000 1.160 111 F HN 0.472 nan 8.300 nan 0.000 0.440 112 T N 0.060 114.862 114.554 0.413 0.000 2.824 112 T HA 0.636 4.986 4.350 0.001 0.000 0.280 112 T C -1.127 173.708 174.700 0.226 0.000 0.995 112 T CA -0.587 61.723 62.100 0.350 0.000 1.009 112 T CB 0.750 69.770 68.868 0.254 0.000 0.955 112 T HN 0.432 nan 8.240 nan 0.000 0.452 113 Y N 1.165 121.601 120.300 0.227 0.000 2.409 113 Y HA 0.623 5.173 4.550 0.001 0.000 0.343 113 Y C 0.532 176.491 175.900 0.099 0.000 0.973 113 Y CA -1.298 56.902 58.100 0.167 0.000 1.064 113 Y CB 2.172 40.739 38.460 0.178 0.000 1.207 113 Y HN 0.665 nan 8.280 nan 0.000 0.452 114 R N 2.840 123.456 120.500 0.194 0.000 2.534 114 R HA 0.765 5.106 4.340 0.001 0.000 0.301 114 R C -1.710 174.643 176.300 0.089 0.000 0.961 114 R CA -0.792 55.377 56.100 0.116 0.000 0.871 114 R CB 1.501 31.842 30.300 0.068 0.000 1.170 114 R HN 0.611 nan 8.270 nan 0.000 0.446 115 V N 1.303 121.255 119.914 0.063 0.000 2.815 115 V HA 0.563 4.684 4.120 0.001 0.000 0.314 115 V C -0.335 175.769 176.094 0.016 0.000 1.064 115 V CA -1.213 61.107 62.300 0.033 0.000 0.952 115 V CB 1.667 33.504 31.823 0.023 0.000 1.020 115 V HN 0.969 nan 8.190 nan 0.000 0.439 116 N N 2.073 120.774 118.700 0.002 0.000 2.366 116 N HA 0.259 5.000 4.740 0.001 0.000 0.277 116 N C 0.589 176.097 175.510 -0.003 0.000 1.275 116 N CA -0.287 52.761 53.050 -0.002 0.000 0.964 116 N CB 0.142 38.623 38.487 -0.009 0.000 1.167 116 N HN 0.709 nan 8.380 nan 0.000 0.568 117 K N -1.019 119.378 120.400 -0.004 0.000 2.113 117 K HA -0.150 4.171 4.320 0.001 0.000 0.208 117 K C 1.684 178.279 176.600 -0.008 0.000 1.047 117 K CA 1.806 58.090 56.287 -0.005 0.000 0.928 117 K CB -0.490 32.007 32.500 -0.005 0.000 0.716 117 K HN 0.653 nan 8.250 nan 0.000 0.446 118 A N 0.197 123.011 122.820 -0.011 0.000 2.121 118 A HA 0.040 4.361 4.320 0.001 0.000 0.218 118 A C 1.570 179.144 177.584 -0.017 0.000 1.154 118 A CA 1.325 53.353 52.037 -0.014 0.000 0.679 118 A CB -0.415 18.574 19.000 -0.017 0.000 0.795 118 A HN 0.475 nan 8.150 nan 0.000 0.458 119 G N -2.064 106.727 108.800 -0.015 0.000 2.157 119 G HA2 -0.178 3.783 3.960 0.001 0.000 0.239 119 G HA3 -0.178 3.783 3.960 0.001 0.000 0.239 119 G C 0.011 174.898 174.900 -0.022 0.000 0.982 119 G CA 0.149 45.238 45.100 -0.018 0.000 0.650 119 G HN 0.414 nan 8.290 nan 0.000 0.527 120 L N 0.948 122.157 121.223 -0.023 0.000 2.312 120 L HA 0.532 4.873 4.340 0.001 0.000 0.281 120 L C 1.094 177.949 176.870 -0.025 0.000 1.070 120 L CA -0.997 53.823 54.840 -0.033 0.000 0.805 120 L CB 1.217 43.252 42.059 -0.039 0.000 1.174 120 L HN 0.073 nan 8.230 nan 0.000 0.434 121 I N 2.240 122.790 120.570 -0.033 0.000 2.517 121 I HA -0.041 4.130 4.170 0.001 0.000 0.285 121 I C 1.392 177.487 176.117 -0.038 0.000 1.106 121 I CA 0.208 61.503 61.300 -0.009 0.000 1.402 121 I CB 1.182 39.182 38.000 0.000 0.000 1.399 121 I HN 0.777 nan 8.210 nan 0.000 0.535 122 T N 1.766 116.310 114.554 -0.017 0.000 3.039 122 T HA 0.165 4.515 4.350 0.001 0.000 0.250 122 T C 0.721 175.398 174.700 -0.039 0.000 1.052 122 T CA 0.142 62.224 62.100 -0.031 0.000 1.125 122 T CB 0.202 69.060 68.868 -0.017 0.000 0.908 122 T HN 0.503 nan 8.240 nan 0.000 0.473 123 N N 0.586 119.273 118.700 -0.021 0.000 2.310 123 N HA 0.469 5.209 4.740 0.001 0.000 0.292 123 N C -1.914 173.563 175.510 -0.056 0.000 1.049 123 N CA -0.345 52.683 53.050 -0.037 0.000 0.849 123 N CB 2.433 40.912 38.487 -0.013 0.000 1.532 123 N HN 0.239 nan 8.380 nan 0.000 0.479 124 M N 2.330 121.862 119.600 -0.113 0.000 2.151 124 M HA 0.382 4.862 4.480 0.001 0.000 0.290 124 M C -1.505 174.721 176.300 -0.123 0.000 0.965 124 M CA -0.450 54.727 55.300 -0.205 0.000 0.930 124 M CB 1.512 33.965 32.600 -0.245 0.000 1.560 124 M HN 0.302 nan 8.290 nan 0.000 0.438 125 R N 2.855 123.304 120.500 -0.084 0.000 2.476 125 R HA 0.634 4.974 4.340 0.001 0.000 0.305 125 R C -0.322 175.921 176.300 -0.094 0.000 0.965 125 R CA -0.861 55.171 56.100 -0.113 0.000 0.867 125 R CB 2.082 32.308 30.300 -0.123 0.000 1.176 125 R HN 0.806 nan 8.270 nan 0.000 0.447 126 G N 2.160 110.824 108.800 -0.227 0.000 2.417 126 G HA2 0.392 4.353 3.960 0.001 0.000 0.320 126 G HA3 0.392 4.353 3.960 0.001 0.000 0.320 126 G C -1.001 173.546 174.900 -0.587 0.000 1.204 126 G CA -0.430 44.428 45.100 -0.404 0.000 0.923 126 G HN 0.508 nan 8.290 nan 0.000 0.466 127 Y N 3.562 123.615 120.300 -0.412 0.000 2.804 127 Y HA 0.381 4.932 4.550 0.001 0.000 0.330 127 Y C 0.187 176.018 175.900 -0.115 0.000 1.092 127 Y CA -0.735 57.216 58.100 -0.250 0.000 1.315 127 Y CB 0.216 38.576 38.460 -0.167 0.000 1.188 127 Y HN 0.631 nan 8.280 nan 0.000 0.512 128 W N 2.188 123.399 121.300 -0.149 0.000 3.074 128 W HA 0.569 5.230 4.660 0.001 0.000 0.332 128 W C -1.810 174.681 176.519 -0.046 0.000 1.253 128 W CA -1.146 56.152 57.345 -0.078 0.000 1.180 128 W CB 1.356 30.778 29.460 -0.064 0.000 1.445 128 W HN 0.398 nan 8.180 nan 0.000 0.573 129 N N -0.208 118.659 118.700 0.278 0.000 2.571 129 N HA 0.417 5.158 4.740 0.001 0.000 0.273 129 N C 0.068 175.811 175.510 0.389 0.000 1.340 129 N CA -1.002 52.142 53.050 0.156 0.000 0.789 129 N CB 1.518 40.018 38.487 0.022 0.000 1.514 129 N HN 0.410 nan 8.380 nan 0.000 0.499 130 L N -0.447 120.958 121.223 0.303 0.000 2.191 130 L HA -0.115 4.226 4.340 0.001 0.000 0.212 130 L C 0.808 177.833 176.870 0.258 0.000 1.103 130 L CA 1.374 56.425 54.840 0.351 0.000 0.769 130 L CB -0.379 41.853 42.059 0.289 0.000 0.908 130 L HN 0.620 nan 8.230 nan 0.000 0.438 131 D N -0.095 120.413 120.400 0.181 0.000 2.182 131 D HA -0.208 4.433 4.640 0.001 0.000 0.201 131 D C 2.097 178.459 176.300 0.104 0.000 0.986 131 D CA 1.408 55.489 54.000 0.134 0.000 0.847 131 D CB -0.014 40.842 40.800 0.094 0.000 0.942 131 D HN 0.294 nan 8.370 nan 0.000 0.467 132 M N -0.861 118.805 119.600 0.111 0.000 2.556 132 M HA 0.102 4.582 4.480 0.001 0.000 0.245 132 M C 0.665 176.948 176.300 -0.029 0.000 1.128 132 M CA 0.029 55.366 55.300 0.063 0.000 1.069 132 M CB 0.316 32.982 32.600 0.111 0.000 1.469 132 M HN -0.032 nan 8.290 nan 0.000 0.494 133 M N 1.900 121.445 119.600 -0.091 0.000 2.185 133 M HA 0.153 4.633 4.480 0.001 0.000 0.357 133 M C 0.074 175.975 176.300 -0.665 0.000 1.260 133 M CA -0.106 54.965 55.300 -0.381 0.000 1.124 133 M CB 0.833 33.177 32.600 -0.428 0.000 1.600 133 M HN 0.102 nan 8.290 nan 0.000 0.467 134 T N 1.919 116.127 114.554 -0.577 0.000 2.875 134 T HA 0.524 4.875 4.350 0.001 0.000 0.284 134 T C -0.662 173.653 174.700 -0.642 0.000 0.995 134 T CA -0.606 61.212 62.100 -0.470 0.000 1.060 134 T CB 0.453 69.224 68.868 -0.162 0.000 0.967 134 T HN 0.502 nan 8.240 nan 0.000 0.476 135 F N 1.635 121.601 119.950 0.026 0.000 2.449 135 F HA 0.531 5.058 4.527 0.001 0.000 0.329 135 F C 1.135 177.002 175.800 0.111 0.000 1.245 135 F CA -1.130 56.893 58.000 0.039 0.000 1.193 135 F CB 0.371 39.355 39.000 -0.026 0.000 1.425 135 F HN 0.958 nan 8.300 nan 0.000 0.544 136 G N 0.000 108.935 108.800 0.225 0.000 5.446 136 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 136 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 136 G CA 0.000 45.235 45.100 0.225 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925