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 1r2b_1_A DATA FIRST_RESID 5 DATA SEQUENCE ADSQIQFTRH ASDVLLNLNR LRSRDILTDV VIVVSREQFR AHKTVLMACS DATA SEQUENCE GLFYSIFTDQ LKRNLSVINL DPEINPEGFN ILLDFMYTSR LNLREGNIMA DATA SEQUENCE VMATAMYLQM EHVVDTCRKF IKASE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.583 177.584 -0.002 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 5 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 6 D N 1.180 121.578 120.400 -0.002 0.000 2.350 6 D HA 0.746 5.386 4.640 0.001 0.000 0.245 6 D C -0.334 175.964 176.300 -0.003 0.000 1.036 6 D CA -0.134 53.865 54.000 -0.002 0.000 0.848 6 D CB 2.105 42.905 40.800 -0.001 0.000 1.307 6 D HN 0.405 nan 8.370 nan 0.000 0.469 7 S N 0.598 116.297 115.700 -0.002 0.000 2.627 7 S HA 0.502 4.972 4.470 0.001 0.000 0.283 7 S C -1.632 172.967 174.600 -0.002 0.000 1.127 7 S CA -0.677 57.520 58.200 -0.005 0.000 0.863 7 S CB 1.886 65.081 63.200 -0.009 0.000 1.121 7 S HN 0.449 nan 8.310 nan 0.000 0.479 8 Q N 2.626 122.422 119.800 -0.006 0.000 2.285 8 Q HA 0.549 4.889 4.340 0.001 0.000 0.269 8 Q C -1.758 174.232 176.000 -0.016 0.000 1.030 8 Q CA -0.557 55.247 55.803 0.000 0.000 0.788 8 Q CB 1.234 29.974 28.738 0.003 0.000 1.266 8 Q HN 0.730 nan 8.270 nan 0.000 0.438 9 I N 3.651 124.218 120.570 -0.006 0.000 2.321 9 I HA 0.262 4.432 4.170 0.001 0.000 0.291 9 I C -0.452 175.639 176.117 -0.042 0.000 0.998 9 I CA -0.608 60.640 61.300 -0.086 0.000 1.227 9 I CB 1.695 39.614 38.000 -0.134 0.000 1.368 9 I HN 0.543 nan 8.210 nan 0.000 0.466 10 Q N 6.009 125.745 119.800 -0.105 0.000 2.368 10 Q HA 0.392 4.732 4.340 0.001 0.000 0.256 10 Q C -1.257 174.705 176.000 -0.064 0.000 0.980 10 Q CA -0.533 55.267 55.803 -0.006 0.000 0.887 10 Q CB 1.469 30.203 28.738 -0.006 0.000 1.221 10 Q HN 0.439 nan 8.270 nan 0.000 0.458 11 F N 1.769 121.710 119.950 -0.016 0.000 2.423 11 F HA 0.070 4.597 4.527 0.001 0.000 0.356 11 F C 1.738 177.568 175.800 0.051 0.000 1.170 11 F CA -0.333 57.677 58.000 0.017 0.000 1.163 11 F CB 0.627 39.636 39.000 0.015 0.000 1.318 11 F HN 0.569 nan 8.300 nan 0.000 0.569 12 T N -0.569 114.065 114.554 0.135 0.000 2.929 12 T HA -0.219 4.132 4.350 0.001 0.000 0.271 12 T C 1.525 176.291 174.700 0.110 0.000 1.085 12 T CA 1.239 63.397 62.100 0.098 0.000 1.125 12 T CB -0.307 68.585 68.868 0.040 0.000 0.874 12 T HN 0.660 nan 8.240 nan 0.000 0.494 13 R N -0.886 119.700 120.500 0.144 0.000 2.472 13 R HA 0.358 4.698 4.340 0.001 0.000 0.279 13 R C 1.840 178.201 176.300 0.102 0.000 0.953 13 R CA -0.123 56.037 56.100 0.100 0.000 1.088 13 R CB -0.682 29.662 30.300 0.075 0.000 1.197 13 R HN 0.408 nan 8.270 nan 0.000 0.536 14 H N 2.010 121.129 119.070 0.083 0.000 2.290 14 H HA -0.010 4.546 4.556 0.000 0.000 0.298 14 H C 2.071 177.393 175.328 -0.011 0.000 1.087 14 H CA 2.705 58.768 56.048 0.026 0.000 1.291 14 H CB -0.050 29.723 29.762 0.018 0.000 1.369 14 H HN 0.323 nan 8.280 nan 0.000 0.492 15 A N -0.581 122.202 122.820 -0.062 0.000 1.908 15 A HA -0.208 4.113 4.320 0.001 0.000 0.218 15 A C 2.678 180.169 177.584 -0.154 0.000 1.181 15 A CA 2.057 54.014 52.037 -0.134 0.000 0.627 15 A CB -1.244 17.741 19.000 -0.025 0.000 0.818 15 A HN 0.543 nan 8.150 nan 0.000 0.445 16 S N -0.455 115.191 115.700 -0.091 0.000 2.383 16 S HA -0.160 4.310 4.470 0.001 0.000 0.227 16 S C 1.584 176.125 174.600 -0.098 0.000 1.026 16 S CA 1.548 59.702 58.200 -0.078 0.000 0.981 16 S CB -0.486 62.694 63.200 -0.034 0.000 0.818 16 S HN 0.571 nan 8.310 nan 0.000 0.472 17 D N 0.704 121.031 120.400 -0.122 0.000 2.178 17 D HA -0.024 4.616 4.640 0.001 0.000 0.202 17 D C 2.059 178.257 176.300 -0.171 0.000 0.974 17 D CA 0.775 54.703 54.000 -0.120 0.000 0.841 17 D CB -0.430 40.313 40.800 -0.095 0.000 0.953 17 D HN 0.291 nan 8.370 nan 0.000 0.478 18 V N 1.047 120.789 119.914 -0.287 0.000 2.307 18 V HA -0.196 3.925 4.120 0.001 0.000 0.245 18 V C 2.456 178.452 176.094 -0.163 0.000 1.045 18 V CA 0.971 63.112 62.300 -0.265 0.000 1.024 18 V CB -0.336 31.270 31.823 -0.361 0.000 0.651 18 V HN 0.124 nan 8.190 nan 0.000 0.449 19 L N -0.343 120.789 121.223 -0.152 0.000 2.083 19 L HA -0.134 4.206 4.340 0.001 0.000 0.209 19 L C 2.169 179.011 176.870 -0.048 0.000 1.083 19 L CA 1.838 56.609 54.840 -0.116 0.000 0.752 19 L CB -0.619 41.360 42.059 -0.132 0.000 0.899 19 L HN 0.333 nan 8.230 nan 0.000 0.433 20 L N -0.323 120.870 121.223 -0.050 0.000 2.017 20 L HA -0.187 4.153 4.340 0.001 0.000 0.208 20 L C 2.127 178.995 176.870 -0.004 0.000 1.073 20 L CA 1.748 56.579 54.840 -0.015 0.000 0.745 20 L CB -1.038 41.007 42.059 -0.024 0.000 0.894 20 L HN 0.308 nan 8.230 nan 0.000 0.432 21 N N -0.374 118.306 118.700 -0.033 0.000 2.223 21 N HA -0.131 4.609 4.740 0.001 0.000 0.185 21 N C 1.862 177.367 175.510 -0.009 0.000 1.016 21 N CA 1.469 54.502 53.050 -0.028 0.000 0.863 21 N CB -0.339 38.116 38.487 -0.053 0.000 0.983 21 N HN 0.402 nan 8.380 nan 0.000 0.429 22 L N 0.323 121.545 121.223 -0.001 0.000 2.109 22 L HA -0.063 4.277 4.340 0.001 0.000 0.207 22 L C 2.112 179.124 176.870 0.235 0.000 1.086 22 L CA 0.757 55.622 54.840 0.042 0.000 0.760 22 L CB -0.371 41.677 42.059 -0.017 0.000 0.910 22 L HN 0.292 nan 8.230 nan 0.000 0.437 23 N N -0.120 118.726 118.700 0.244 0.000 2.142 23 N HA -0.172 4.569 4.740 0.001 0.000 0.186 23 N C 2.018 177.545 175.510 0.028 0.000 1.023 23 N CA 0.668 53.820 53.050 0.170 0.000 0.852 23 N CB 0.217 38.785 38.487 0.136 0.000 0.998 23 N HN 0.197 nan 8.380 nan 0.000 0.424 24 R N 1.068 121.589 120.500 0.034 0.000 2.083 24 R HA -0.112 4.229 4.340 0.001 0.000 0.237 24 R C 2.340 178.652 176.300 0.021 0.000 1.137 24 R CA 0.731 56.838 56.100 0.012 0.000 0.951 24 R CB -1.152 29.151 30.300 0.006 0.000 0.851 24 R HN 0.382 nan 8.270 nan 0.000 0.434 25 L N 0.265 121.517 121.223 0.048 0.000 2.079 25 L HA -0.154 4.187 4.340 0.001 0.000 0.210 25 L C 2.898 179.851 176.870 0.138 0.000 1.081 25 L CA 1.380 56.270 54.840 0.083 0.000 0.752 25 L CB -0.430 41.663 42.059 0.057 0.000 0.896 25 L HN 0.200 nan 8.230 nan 0.000 0.433 26 R N 0.339 120.923 120.500 0.140 0.000 2.066 26 R HA -0.171 4.169 4.340 0.001 0.000 0.232 26 R C 2.635 178.879 176.300 -0.093 0.000 1.131 26 R CA 1.823 57.903 56.100 -0.033 0.000 0.955 26 R CB -0.183 29.879 30.300 -0.397 0.000 0.851 26 R HN 0.444 nan 8.270 nan 0.000 0.432 27 S N 0.311 115.964 115.700 -0.079 0.000 2.382 27 S HA -0.138 4.332 4.470 0.001 0.000 0.228 27 S C 1.785 176.363 174.600 -0.036 0.000 1.027 27 S CA 1.028 59.192 58.200 -0.060 0.000 0.991 27 S CB -0.295 62.878 63.200 -0.044 0.000 0.823 27 S HN 0.415 nan 8.310 nan 0.000 0.469 28 R N 0.929 121.419 120.500 -0.017 0.000 2.320 28 R HA 0.149 4.489 4.340 0.001 0.000 0.211 28 R C -0.014 176.281 176.300 -0.009 0.000 0.931 28 R CA 0.527 56.621 56.100 -0.010 0.000 1.071 28 R CB -0.329 29.971 30.300 0.000 0.000 1.025 28 R HN 0.362 nan 8.270 nan 0.000 0.495 29 D N 0.767 121.156 120.400 -0.019 0.000 2.751 29 D HA -0.192 4.448 4.640 0.001 0.000 0.233 29 D C -0.884 175.417 176.300 0.002 0.000 1.149 29 D CA 0.698 54.679 54.000 -0.031 0.000 0.682 29 D CB -0.936 39.841 40.800 -0.038 0.000 1.068 29 D HN 0.286 nan 8.370 nan 0.000 0.429 30 I N 0.993 121.594 120.570 0.052 0.000 2.342 30 I HA 0.091 4.261 4.170 0.001 0.000 0.291 30 I C 1.482 177.694 176.117 0.159 0.000 1.010 30 I CA -0.842 60.503 61.300 0.074 0.000 1.308 30 I CB 1.213 39.246 38.000 0.056 0.000 1.400 30 I HN 0.064 nan 8.210 nan 0.000 0.488 31 L N 3.939 125.222 121.223 0.099 0.000 4.625 31 L HA -0.183 4.158 4.340 0.001 0.000 0.428 31 L C 0.765 177.739 176.870 0.173 0.000 1.129 31 L CA 0.975 55.887 54.840 0.120 0.000 0.978 31 L CB -2.599 39.525 42.059 0.108 0.000 2.043 31 L HN 0.863 nan 8.230 nan 0.000 0.847 32 T N -1.896 112.678 114.554 0.035 0.000 2.888 32 T HA 0.330 4.680 4.350 0.001 0.000 0.301 32 T C 0.865 175.499 174.700 -0.110 0.000 1.001 32 T CA 0.093 62.050 62.100 -0.239 0.000 1.147 32 T CB 1.255 69.937 68.868 -0.309 0.000 0.931 32 T HN 0.333 nan 8.240 nan 0.000 0.541 33 D N 0.661 120.988 120.400 -0.121 0.000 2.513 33 D HA 0.350 4.990 4.640 0.001 0.000 0.222 33 D C -0.050 176.179 176.300 -0.117 0.000 1.210 33 D CA -0.463 53.480 54.000 -0.095 0.000 0.825 33 D CB 0.162 40.911 40.800 -0.085 0.000 1.037 33 D HN 0.480 nan 8.370 nan 0.000 0.506 34 V N -0.356 119.488 119.914 -0.117 0.000 3.167 34 V HA 0.501 4.621 4.120 0.001 0.000 0.293 34 V C -1.810 174.270 176.094 -0.023 0.000 1.379 34 V CA -0.797 61.462 62.300 -0.068 0.000 1.019 34 V CB 2.422 34.180 31.823 -0.109 0.000 1.115 34 V HN -0.056 nan 8.190 nan 0.000 0.442 35 V N 5.794 125.727 119.914 0.031 0.000 2.604 35 V HA 0.625 4.745 4.120 0.001 0.000 0.305 35 V C -0.693 175.467 176.094 0.110 0.000 1.043 35 V CA -0.656 61.681 62.300 0.062 0.000 0.888 35 V CB 1.853 33.699 31.823 0.039 0.000 0.995 35 V HN 0.622 nan 8.190 nan 0.000 0.429 36 I N 4.576 125.248 120.570 0.171 0.000 2.378 36 I HA 0.436 4.606 4.170 0.001 0.000 0.291 36 I C -0.213 176.019 176.117 0.191 0.000 0.992 36 I CA -0.563 60.837 61.300 0.166 0.000 1.154 36 I CB 1.812 39.906 38.000 0.157 0.000 1.315 36 I HN 0.274 nan 8.210 nan 0.000 0.448 37 V N 7.312 127.286 119.914 0.101 0.000 2.370 37 V HA 0.402 4.522 4.120 0.001 0.000 0.283 37 V C 0.054 176.168 176.094 0.032 0.000 1.023 37 V CA -0.635 61.716 62.300 0.086 0.000 0.857 37 V CB 1.953 33.806 31.823 0.050 0.000 0.985 37 V HN 0.433 nan 8.190 nan 0.000 0.443 38 V N 4.081 124.046 119.914 0.086 0.000 2.376 38 V HA 0.567 4.687 4.120 0.001 0.000 0.287 38 V C 0.545 176.678 176.094 0.065 0.000 1.015 38 V CA -0.024 62.292 62.300 0.026 0.000 0.834 38 V CB 0.625 32.463 31.823 0.025 0.000 1.001 38 V HN 1.071 nan 8.190 nan 0.000 0.428 39 S N 3.766 119.477 115.700 0.017 0.000 3.949 39 S HA -0.306 4.164 4.470 0.001 0.000 0.626 39 S C 1.336 175.945 174.600 0.015 0.000 2.168 39 S CA 1.693 59.903 58.200 0.015 0.000 4.124 39 S CB -0.520 62.695 63.200 0.025 0.000 0.220 39 S HN 0.886 nan 8.310 nan 0.000 0.750 40 R N 1.928 122.434 120.500 0.010 0.000 2.334 40 R HA 0.272 4.612 4.340 0.001 0.000 0.216 40 R C 0.052 176.335 176.300 -0.029 0.000 0.905 40 R CA 0.168 56.264 56.100 -0.007 0.000 1.064 40 R CB 0.161 30.454 30.300 -0.011 0.000 1.046 40 R HN 0.467 nan 8.270 nan 0.000 0.508 41 E N 1.114 121.300 120.200 -0.024 0.000 2.266 41 E HA 0.147 4.497 4.350 0.001 0.000 0.277 41 E C -0.557 175.933 176.600 -0.183 0.000 1.018 41 E CA -0.268 56.050 56.400 -0.137 0.000 0.840 41 E CB 1.436 31.046 29.700 -0.149 0.000 1.082 41 E HN 0.043 nan 8.360 nan 0.000 0.395 42 Q N 1.459 121.049 119.800 -0.350 0.000 2.248 42 Q HA 0.557 4.897 4.340 0.001 0.000 0.263 42 Q C -1.247 174.437 176.000 -0.527 0.000 1.007 42 Q CA -0.624 55.038 55.803 -0.235 0.000 0.877 42 Q CB 1.523 30.188 28.738 -0.122 0.000 1.315 42 Q HN 0.364 nan 8.270 nan 0.000 0.454 43 F N 0.541 120.527 119.950 0.060 0.000 2.653 43 F HA 0.388 4.916 4.527 0.000 0.000 0.327 43 F C -0.242 175.576 175.800 0.031 0.000 1.195 43 F CA -1.022 57.028 58.000 0.085 0.000 0.993 43 F CB 1.223 40.368 39.000 0.242 0.000 1.259 43 F HN 0.180 nan 8.300 nan 0.000 0.478 44 R N 2.110 122.674 120.500 0.108 0.000 2.490 44 R HA 0.891 5.231 4.340 0.001 0.000 0.278 44 R C -0.219 176.042 176.300 -0.066 0.000 1.069 44 R CA -0.436 55.659 56.100 -0.008 0.000 1.080 44 R CB 1.446 31.703 30.300 -0.071 0.000 1.030 44 R HN 0.859 nan 8.270 nan 0.000 0.491 45 A N 1.281 124.005 122.820 -0.160 0.000 2.511 45 A HA 0.475 4.795 4.320 0.001 0.000 0.293 45 A C -1.724 175.648 177.584 -0.355 0.000 1.098 45 A CA -0.846 51.064 52.037 -0.212 0.000 0.643 45 A CB 1.003 20.018 19.000 0.026 0.000 1.302 45 A HN 0.803 nan 8.150 nan 0.000 0.446 46 H N 0.686 119.826 119.070 0.118 0.000 2.481 46 H HA 0.457 5.013 4.556 0.001 0.000 0.333 46 H C 0.714 175.991 175.328 -0.084 0.000 1.066 46 H CA -0.531 55.524 56.048 0.011 0.000 1.209 46 H CB 1.702 31.503 29.762 0.065 0.000 1.445 46 H HN 0.664 nan 8.280 nan 0.000 0.488 47 K N 0.991 121.291 120.400 -0.167 0.000 2.032 47 K HA -0.186 4.134 4.320 0.001 0.000 0.209 47 K C 1.918 178.448 176.600 -0.117 0.000 1.048 47 K CA 2.041 58.085 56.287 -0.405 0.000 0.927 47 K CB -0.096 31.881 32.500 -0.871 0.000 0.712 47 K HN 0.756 nan 8.250 nan 0.000 0.441 48 T N -0.591 113.927 114.554 -0.060 0.000 2.699 48 T HA -0.154 4.196 4.350 0.001 0.000 0.268 48 T C 2.067 176.772 174.700 0.008 0.000 1.036 48 T CA 1.562 63.658 62.100 -0.007 0.000 1.147 48 T CB -0.733 68.120 68.868 -0.025 0.000 0.862 48 T HN -0.049 nan 8.240 nan 0.000 0.446 49 V N 1.671 121.571 119.914 -0.022 0.000 2.323 49 V HA -0.015 4.105 4.120 0.001 0.000 0.244 49 V C 2.816 178.893 176.094 -0.029 0.000 1.041 49 V CA 1.335 63.559 62.300 -0.127 0.000 1.025 49 V CB -0.788 30.810 31.823 -0.375 0.000 0.656 49 V HN 0.439 nan 8.190 nan 0.000 0.451 50 L N -1.017 120.237 121.223 0.052 0.000 2.012 50 L HA -0.270 4.071 4.340 0.001 0.000 0.210 50 L C 2.571 179.642 176.870 0.335 0.000 1.073 50 L CA 1.957 56.890 54.840 0.155 0.000 0.748 50 L CB -0.489 41.555 42.059 -0.025 0.000 0.891 50 L HN 0.332 nan 8.230 nan 0.000 0.431 51 M N -0.842 118.954 119.600 0.327 0.000 2.132 51 M HA -0.166 4.314 4.480 0.001 0.000 0.263 51 M C 2.472 178.958 176.300 0.309 0.000 1.065 51 M CA 1.782 57.318 55.300 0.393 0.000 1.122 51 M CB -0.439 32.367 32.600 0.342 0.000 1.365 51 M HN 0.303 nan 8.290 nan 0.000 0.411 52 A N -0.804 122.123 122.820 0.177 0.000 1.972 52 A HA -0.164 4.156 4.320 0.001 0.000 0.219 52 A C 2.107 179.741 177.584 0.084 0.000 1.169 52 A CA 1.599 53.695 52.037 0.098 0.000 0.635 52 A CB -0.895 18.111 19.000 0.009 0.000 0.810 52 A HN 0.634 nan 8.150 nan 0.000 0.446 53 C N -1.630 117.741 119.300 0.118 0.000 2.700 53 C HA 0.367 4.827 4.460 0.001 0.000 0.297 53 C C 1.374 176.483 174.990 0.198 0.000 1.293 53 C CA 0.374 59.475 59.018 0.138 0.000 1.756 53 C CB -0.597 27.216 27.740 0.121 0.000 2.210 53 C HN 0.488 nan 8.230 nan 0.000 0.553 54 S N 0.188 116.042 115.700 0.257 0.000 2.519 54 S HA 0.523 4.993 4.470 0.001 0.000 0.309 54 S C 0.984 175.678 174.600 0.157 0.000 1.100 54 S CA 0.271 58.592 58.200 0.201 0.000 1.059 54 S CB 1.316 64.671 63.200 0.258 0.000 1.008 54 S HN 0.441 nan 8.310 nan 0.000 0.478 55 G N 3.848 112.686 108.800 0.064 0.000 2.450 55 G HA2 -0.137 3.824 3.960 0.001 0.000 0.220 55 G HA3 -0.137 3.824 3.960 0.001 0.000 0.220 55 G C 1.190 176.116 174.900 0.044 0.000 1.130 55 G CA 1.049 46.179 45.100 0.050 0.000 0.760 55 G HN 0.655 nan 8.290 nan 0.000 0.557 56 L N 0.077 121.236 121.223 -0.107 0.000 1.961 56 L HA 0.170 4.510 4.340 0.001 0.000 0.210 56 L C 2.590 179.341 176.870 -0.198 0.000 1.072 56 L CA 1.592 56.278 54.840 -0.255 0.000 0.749 56 L CB -1.087 40.649 42.059 -0.539 0.000 0.889 56 L HN 0.271 nan 8.230 nan 0.000 0.432 57 F N -1.748 118.165 119.950 -0.061 0.000 2.250 57 F HA -0.298 4.229 4.527 0.000 0.000 0.301 57 F C 2.370 178.122 175.800 -0.079 0.000 1.077 57 F CA 1.369 59.267 58.000 -0.170 0.000 1.348 57 F CB -0.498 38.550 39.000 0.079 0.000 1.040 57 F HN 0.251 nan 8.300 nan 0.000 0.509 58 Y N 0.577 120.963 120.300 0.144 0.000 2.145 58 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 58 Y C 2.517 178.453 175.900 0.061 0.000 1.145 58 Y CA 1.789 59.970 58.100 0.134 0.000 1.148 58 Y CB -0.556 37.957 38.460 0.089 0.000 0.981 58 Y HN -0.109 nan 8.280 nan 0.000 0.507 59 S N 0.534 116.285 115.700 0.084 0.000 2.355 59 S HA -0.172 4.298 4.470 0.001 0.000 0.222 59 S C 2.042 176.573 174.600 -0.115 0.000 1.031 59 S CA 1.602 59.798 58.200 -0.008 0.000 0.993 59 S CB -0.521 62.682 63.200 0.005 0.000 0.859 59 S HN 0.475 nan 8.310 nan 0.000 0.453 60 I N 0.521 120.971 120.570 -0.200 0.000 2.151 60 I HA -0.226 3.944 4.170 0.001 0.000 0.243 60 I C 1.518 177.486 176.117 -0.249 0.000 1.080 60 I CA 1.630 62.752 61.300 -0.298 0.000 1.339 60 I CB -0.383 37.309 38.000 -0.513 0.000 1.039 60 I HN 0.261 nan 8.210 nan 0.000 0.409 61 F N -0.442 119.505 119.950 -0.004 0.000 2.811 61 F HA -0.009 4.518 4.527 0.000 0.000 0.301 61 F C 2.135 177.855 175.800 -0.133 0.000 1.151 61 F CA 0.112 58.081 58.000 -0.051 0.000 1.412 61 F CB -0.177 38.800 39.000 -0.037 0.000 1.113 61 F HN -0.048 nan 8.300 nan 0.000 0.579 62 T N -1.881 112.630 114.554 -0.072 0.000 3.037 62 T HA -0.064 4.287 4.350 0.001 0.000 0.251 62 T C 0.544 175.214 174.700 -0.050 0.000 1.079 62 T CA 0.143 62.157 62.100 -0.144 0.000 1.067 62 T CB -0.120 68.570 68.868 -0.297 0.000 0.948 62 T HN 0.021 nan 8.240 nan 0.000 0.496 63 D N 2.917 123.301 120.400 -0.028 0.000 2.342 63 D HA -0.010 4.630 4.640 0.001 0.000 0.260 63 D C 1.587 177.895 176.300 0.014 0.000 1.278 63 D CA -0.123 53.871 54.000 -0.009 0.000 0.910 63 D CB 0.922 41.710 40.800 -0.020 0.000 1.079 63 D HN 0.338 nan 8.370 nan 0.000 0.496 64 Q N 3.847 123.653 119.800 0.011 0.000 2.217 64 Q HA -0.207 4.133 4.340 0.001 0.000 0.209 64 Q C 1.705 177.718 176.000 0.022 0.000 0.988 64 Q CA 1.373 57.186 55.803 0.017 0.000 0.878 64 Q CB -0.583 28.162 28.738 0.012 0.000 0.909 64 Q HN 0.679 nan 8.270 nan 0.000 0.424 65 L N -2.733 118.501 121.223 0.019 0.000 2.591 65 L HA 0.305 4.645 4.340 0.001 0.000 0.228 65 L C 1.284 178.173 176.870 0.032 0.000 1.133 65 L CA 0.320 55.173 54.840 0.022 0.000 0.880 65 L CB 0.008 42.076 42.059 0.014 0.000 1.033 65 L HN -0.060 nan 8.230 nan 0.000 0.450 66 K N 0.042 120.468 120.400 0.043 0.000 2.533 66 K HA 0.174 4.494 4.320 0.001 0.000 0.202 66 K C 1.456 178.138 176.600 0.137 0.000 1.096 66 K CA -0.224 56.103 56.287 0.067 0.000 1.056 66 K CB 0.801 33.320 32.500 0.033 0.000 0.890 66 K HN 0.138 nan 8.250 nan 0.000 0.552 67 R N 1.458 122.031 120.500 0.121 0.000 2.055 67 R HA 0.029 4.369 4.340 0.001 0.000 0.226 67 R C 0.876 177.244 176.300 0.114 0.000 1.135 67 R CA 1.256 57.450 56.100 0.157 0.000 0.959 67 R CB 0.111 30.460 30.300 0.082 0.000 0.854 67 R HN 0.081 nan 8.270 nan 0.000 0.431 68 N N 1.228 119.967 118.700 0.065 0.000 2.434 68 N HA -0.032 4.708 4.740 0.001 0.000 0.196 68 N C -0.203 175.333 175.510 0.045 0.000 1.183 68 N CA 0.070 53.140 53.050 0.034 0.000 0.849 68 N CB 0.038 38.538 38.487 0.021 0.000 0.992 68 N HN 0.098 nan 8.380 nan 0.000 0.460 69 L N 1.409 122.683 121.223 0.085 0.000 2.416 69 L HA 0.018 4.358 4.340 0.001 0.000 0.272 69 L C 1.445 178.367 176.870 0.087 0.000 1.161 69 L CA 0.335 55.230 54.840 0.092 0.000 0.845 69 L CB 0.915 43.051 42.059 0.127 0.000 1.119 69 L HN 0.044 nan 8.230 nan 0.000 0.464 70 S N 2.069 117.804 115.700 0.057 0.000 2.524 70 S HA 0.284 4.755 4.470 0.001 0.000 0.215 70 S C 0.172 174.805 174.600 0.055 0.000 0.986 70 S CA -0.325 57.896 58.200 0.036 0.000 0.911 70 S CB 0.086 63.293 63.200 0.012 0.000 0.805 70 S HN 0.250 nan 8.310 nan 0.000 0.501 71 V N 2.011 121.973 119.914 0.079 0.000 2.925 71 V HA 0.620 4.740 4.120 0.001 0.000 0.311 71 V C -1.138 175.023 176.094 0.112 0.000 1.104 71 V CA -0.878 61.472 62.300 0.083 0.000 0.954 71 V CB 1.965 33.820 31.823 0.054 0.000 1.022 71 V HN 0.273 nan 8.190 nan 0.000 0.427 72 I N 2.977 123.619 120.570 0.120 0.000 2.610 72 I HA 0.435 4.605 4.170 0.001 0.000 0.289 72 I C -0.625 175.551 176.117 0.099 0.000 1.163 72 I CA -0.509 60.866 61.300 0.125 0.000 1.044 72 I CB 2.213 40.325 38.000 0.188 0.000 1.251 72 I HN 0.655 nan 8.210 nan 0.000 0.424 73 N N 5.879 124.622 118.700 0.071 0.000 2.477 73 N HA 0.792 5.532 4.740 0.001 0.000 0.284 73 N C -0.633 174.909 175.510 0.053 0.000 1.182 73 N CA -0.486 52.592 53.050 0.047 0.000 0.949 73 N CB 2.674 41.181 38.487 0.033 0.000 1.204 73 N HN 0.395 nan 8.380 nan 0.000 0.526 74 L N -0.549 120.691 121.223 0.028 0.000 2.250 74 L HA 0.346 4.686 4.340 0.001 0.000 0.252 74 L C -0.248 176.627 176.870 0.007 0.000 1.054 74 L CA -1.040 53.840 54.840 0.066 0.000 0.856 74 L CB 1.022 43.101 42.059 0.033 0.000 1.443 74 L HN 0.406 nan 8.230 nan 0.000 0.427 75 D N 2.020 122.407 120.400 -0.022 0.000 2.531 75 D HA -0.006 4.634 4.640 0.001 0.000 0.239 75 D C -1.515 174.705 176.300 -0.132 0.000 1.144 75 D CA -0.801 53.135 54.000 -0.107 0.000 0.869 75 D CB 0.915 41.562 40.800 -0.255 0.000 1.160 75 D HN 0.214 nan 8.370 nan 0.000 0.484 76 P HA -0.130 nan 4.420 nan 0.000 0.228 76 P C 0.600 177.858 177.300 -0.071 0.000 1.151 76 P CA 0.720 63.785 63.100 -0.058 0.000 0.770 76 P CB 0.346 32.026 31.700 -0.032 0.000 0.786 77 E N -0.727 119.413 120.200 -0.100 0.000 2.489 77 E HA 0.083 4.434 4.350 0.001 0.000 0.193 77 E C 0.486 177.009 176.600 -0.128 0.000 1.057 77 E CA -0.063 56.281 56.400 -0.095 0.000 0.866 77 E CB -0.258 29.390 29.700 -0.086 0.000 0.916 77 E HN 0.071 nan 8.360 nan 0.000 0.500 78 I N 3.426 123.885 120.570 -0.184 0.000 2.308 78 I HA 0.020 4.191 4.170 0.001 0.000 0.293 78 I C -0.020 176.051 176.117 -0.076 0.000 1.078 78 I CA -0.424 60.757 61.300 -0.198 0.000 1.292 78 I CB -0.320 37.469 38.000 -0.352 0.000 1.423 78 I HN 0.183 nan 8.210 nan 0.000 0.493 79 N N 8.630 127.315 118.700 -0.025 0.000 2.454 79 N HA 0.051 4.791 4.740 0.001 0.000 0.254 79 N C -2.228 173.341 175.510 0.097 0.000 1.228 79 N CA -0.960 52.108 53.050 0.031 0.000 0.900 79 N CB 0.638 39.145 38.487 0.032 0.000 1.089 79 N HN 0.233 nan 8.380 nan 0.000 0.449 80 P HA -0.129 nan 4.420 nan 0.000 0.217 80 P C 1.292 178.770 177.300 0.297 0.000 1.150 80 P CA 1.206 64.485 63.100 0.298 0.000 0.832 80 P CB 0.259 32.148 31.700 0.316 0.000 0.787 81 E N -0.339 119.973 120.200 0.188 0.000 2.012 81 E HA -0.171 4.179 4.350 0.001 0.000 0.197 81 E C 2.236 178.896 176.600 0.099 0.000 1.007 81 E CA 1.617 58.100 56.400 0.138 0.000 0.816 81 E CB -1.032 28.721 29.700 0.088 0.000 0.762 81 E HN 0.113 nan 8.360 nan 0.000 0.451 82 G N 0.427 109.275 108.800 0.081 0.000 2.503 82 G HA2 -0.312 3.648 3.960 0.001 0.000 0.221 82 G HA3 -0.312 3.648 3.960 0.001 0.000 0.221 82 G C 1.378 176.306 174.900 0.047 0.000 1.131 82 G CA 0.931 46.060 45.100 0.049 0.000 0.756 82 G HN 0.381 nan 8.290 nan 0.000 0.572 83 F N 1.800 121.722 119.950 -0.046 0.000 2.206 83 F HA 0.003 4.530 4.527 0.001 0.000 0.298 83 F C 2.267 177.960 175.800 -0.177 0.000 1.090 83 F CA 1.459 59.393 58.000 -0.110 0.000 1.323 83 F CB -0.272 38.611 39.000 -0.195 0.000 1.028 83 F HN 0.224 nan 8.300 nan 0.000 0.492 84 N N 0.720 119.308 118.700 -0.187 0.000 2.188 84 N HA -0.161 4.580 4.740 0.001 0.000 0.184 84 N C 1.765 177.193 175.510 -0.138 0.000 1.018 84 N CA 1.809 54.760 53.050 -0.164 0.000 0.858 84 N CB -0.358 38.246 38.487 0.195 0.000 0.989 84 N HN 0.418 nan 8.380 nan 0.000 0.426 85 I N -0.044 120.478 120.570 -0.081 0.000 2.226 85 I HA -0.233 3.937 4.170 0.001 0.000 0.245 85 I C 1.915 178.004 176.117 -0.046 0.000 1.100 85 I CA 0.785 62.060 61.300 -0.042 0.000 1.374 85 I CB -0.161 37.820 38.000 -0.032 0.000 1.057 85 I HN 0.189 nan 8.210 nan 0.000 0.413 86 L N -0.347 120.793 121.223 -0.138 0.000 2.093 86 L HA -0.193 4.147 4.340 0.001 0.000 0.208 86 L C 2.467 179.318 176.870 -0.031 0.000 1.085 86 L CA 0.805 55.600 54.840 -0.075 0.000 0.755 86 L CB -0.417 41.558 42.059 -0.140 0.000 0.904 86 L HN 0.265 nan 8.230 nan 0.000 0.435 87 L N -0.364 120.674 121.223 -0.308 0.000 2.083 87 L HA -0.205 4.135 4.340 0.001 0.000 0.209 87 L C 2.002 178.906 176.870 0.057 0.000 1.083 87 L CA 1.839 56.567 54.840 -0.186 0.000 0.752 87 L CB -0.602 41.217 42.059 -0.400 0.000 0.899 87 L HN 0.172 nan 8.230 nan 0.000 0.433 88 D N -0.895 119.522 120.400 0.028 0.000 2.097 88 D HA -0.240 4.401 4.640 0.001 0.000 0.195 88 D C 2.025 178.391 176.300 0.110 0.000 0.989 88 D CA 1.603 55.649 54.000 0.078 0.000 0.827 88 D CB -0.323 40.510 40.800 0.055 0.000 0.966 88 D HN 0.423 nan 8.370 nan 0.000 0.456 89 F N 1.287 121.233 119.950 -0.007 0.000 2.087 89 F HA -0.251 4.276 4.527 0.000 0.000 0.299 89 F C 2.285 178.088 175.800 0.006 0.000 1.100 89 F CA 1.538 59.533 58.000 -0.009 0.000 1.226 89 F CB -0.468 38.510 39.000 -0.036 0.000 0.983 89 F HN -0.123 nan 8.300 nan 0.000 0.479 90 M N -1.212 118.218 119.600 -0.284 0.000 2.106 90 M HA -0.273 4.208 4.480 0.001 0.000 0.259 90 M C 1.790 177.851 176.300 -0.398 0.000 1.068 90 M CA 1.950 57.007 55.300 -0.406 0.000 1.100 90 M CB -0.707 31.849 32.600 -0.073 0.000 1.351 90 M HN 0.243 nan 8.290 nan 0.000 0.404 91 Y N -0.900 119.280 120.300 -0.201 0.000 2.482 91 Y HA -0.006 4.545 4.550 0.000 0.000 0.270 91 Y C 2.280 178.096 175.900 -0.140 0.000 1.152 91 Y CA 1.108 59.128 58.100 -0.134 0.000 1.292 91 Y CB 0.187 38.614 38.460 -0.055 0.000 1.070 91 Y HN 0.350 nan 8.280 nan 0.000 0.528 92 T N -7.192 107.324 114.554 -0.064 0.000 3.041 92 T HA 0.186 4.536 4.350 0.001 0.000 0.276 92 T C 0.943 175.581 174.700 -0.103 0.000 0.948 92 T CA 0.515 62.583 62.100 -0.053 0.000 0.885 92 T CB -0.133 68.740 68.868 0.009 0.000 1.175 92 T HN -0.033 nan 8.240 nan 0.000 0.529 93 S N 0.396 115.944 115.700 -0.252 0.000 2.929 93 S HA -0.157 4.314 4.470 0.001 0.000 0.271 93 S C 0.215 174.867 174.600 0.087 0.000 1.295 93 S CA 0.899 58.990 58.200 -0.182 0.000 1.277 93 S CB -1.195 61.957 63.200 -0.080 0.000 1.557 93 S HN 0.793 nan 8.310 nan 0.000 0.666 94 R N 0.093 120.659 120.500 0.111 0.000 2.445 94 R HA 0.634 4.974 4.340 0.001 0.000 0.308 94 R C -0.823 175.614 176.300 0.228 0.000 0.961 94 R CA -0.657 55.538 56.100 0.158 0.000 0.862 94 R CB 1.313 31.658 30.300 0.075 0.000 1.144 94 R HN 0.142 nan 8.270 nan 0.000 0.447 95 L N 3.810 125.126 121.223 0.154 0.000 2.301 95 L HA 0.325 4.666 4.340 0.001 0.000 0.278 95 L C -0.928 175.917 176.870 -0.040 0.000 1.022 95 L CA -0.367 54.496 54.840 0.039 0.000 0.854 95 L CB 0.864 42.850 42.059 -0.122 0.000 1.226 95 L HN 0.489 nan 8.230 nan 0.000 0.429 96 N N 6.357 125.047 118.700 -0.017 0.000 2.430 96 N HA 0.418 5.158 4.740 0.001 0.000 0.265 96 N C -0.806 174.664 175.510 -0.066 0.000 1.100 96 N CA 0.014 53.044 53.050 -0.033 0.000 0.961 96 N CB 1.349 39.836 38.487 0.000 0.000 1.075 96 N HN 0.515 nan 8.380 nan 0.000 0.478 97 L N 1.839 123.003 121.223 -0.098 0.000 2.279 97 L HA 0.626 4.967 4.340 0.001 0.000 0.262 97 L C 0.285 177.127 176.870 -0.046 0.000 1.019 97 L CA -0.886 53.888 54.840 -0.110 0.000 0.823 97 L CB 1.879 43.790 42.059 -0.248 0.000 1.358 97 L HN 0.258 nan 8.230 nan 0.000 0.432 98 R N -0.318 120.169 120.500 -0.022 0.000 2.698 98 R HA 0.252 4.592 4.340 0.001 0.000 0.275 98 R C 0.026 176.349 176.300 0.038 0.000 1.001 98 R CA -0.730 55.381 56.100 0.019 0.000 0.896 98 R CB 2.269 32.580 30.300 0.018 0.000 1.218 98 R HN 0.610 nan 8.270 nan 0.000 0.462 99 E N 0.719 120.959 120.200 0.068 0.000 2.160 99 E HA -0.168 4.182 4.350 0.001 0.000 0.195 99 E C 1.571 178.203 176.600 0.053 0.000 0.991 99 E CA 1.488 57.938 56.400 0.084 0.000 0.810 99 E CB 0.026 29.771 29.700 0.075 0.000 0.742 99 E HN 0.842 nan 8.360 nan 0.000 0.466 100 G N 1.411 110.234 108.800 0.037 0.000 2.650 100 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 100 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 100 G C 1.120 176.033 174.900 0.021 0.000 1.136 100 G CA 0.816 45.933 45.100 0.027 0.000 0.789 100 G HN 0.344 nan 8.290 nan 0.000 0.536 101 N N -0.688 118.021 118.700 0.016 0.000 2.159 101 N HA 0.122 4.863 4.740 0.001 0.000 0.217 101 N C 1.496 177.002 175.510 -0.006 0.000 1.223 101 N CA -0.303 52.751 53.050 0.007 0.000 0.896 101 N CB -0.179 38.312 38.487 0.006 0.000 1.064 101 N HN 0.240 nan 8.380 nan 0.000 0.518 102 I N 0.047 120.614 120.570 -0.004 0.000 2.264 102 I HA -0.216 3.954 4.170 0.001 0.000 0.248 102 I C 1.351 177.463 176.117 -0.009 0.000 1.111 102 I CA 1.288 62.575 61.300 -0.021 0.000 1.382 102 I CB 0.074 38.080 38.000 0.010 0.000 1.060 102 I HN 0.046 nan 8.210 nan 0.000 0.418 103 M N 0.834 120.439 119.600 0.009 0.000 2.132 103 M HA -0.112 4.368 4.480 0.001 0.000 0.263 103 M C 2.556 178.856 176.300 0.000 0.000 1.065 103 M CA 1.898 57.203 55.300 0.008 0.000 1.122 103 M CB -1.740 30.868 32.600 0.013 0.000 1.365 103 M HN 0.427 nan 8.290 nan 0.000 0.411 104 A N -0.348 122.472 122.820 0.000 0.000 1.972 104 A HA -0.052 4.268 4.320 0.001 0.000 0.219 104 A C 2.481 180.064 177.584 -0.001 0.000 1.169 104 A CA 1.496 53.533 52.037 0.000 0.000 0.635 104 A CB -0.847 18.157 19.000 0.006 0.000 0.810 104 A HN 0.295 nan 8.150 nan 0.000 0.446 105 V N -0.215 119.691 119.914 -0.014 0.000 2.323 105 V HA -0.238 3.882 4.120 0.001 0.000 0.244 105 V C 2.582 178.655 176.094 -0.034 0.000 1.041 105 V CA 1.954 64.235 62.300 -0.031 0.000 1.025 105 V CB -0.571 31.212 31.823 -0.067 0.000 0.656 105 V HN 0.681 nan 8.190 nan 0.000 0.451 106 M N 0.599 120.179 119.600 -0.033 0.000 2.159 106 M HA -0.137 4.343 4.480 0.001 0.000 0.263 106 M C 2.138 178.435 176.300 -0.005 0.000 1.063 106 M CA 2.549 57.833 55.300 -0.028 0.000 1.110 106 M CB -0.842 31.748 32.600 -0.016 0.000 1.374 106 M HN 0.323 nan 8.290 nan 0.000 0.411 107 A N -0.353 122.470 122.820 0.004 0.000 1.898 107 A HA -0.129 4.191 4.320 0.001 0.000 0.216 107 A C 2.107 179.719 177.584 0.046 0.000 1.181 107 A CA 2.271 54.318 52.037 0.017 0.000 0.620 107 A CB -1.251 17.751 19.000 0.003 0.000 0.819 107 A HN 0.576 nan 8.150 nan 0.000 0.442 108 T N 0.428 115.008 114.554 0.043 0.000 2.788 108 T HA -0.016 4.334 4.350 0.001 0.000 0.268 108 T C 2.187 176.974 174.700 0.146 0.000 1.044 108 T CA 1.522 63.681 62.100 0.098 0.000 1.139 108 T CB -0.423 68.504 68.868 0.099 0.000 0.867 108 T HN 0.583 nan 8.240 nan 0.000 0.454 109 A N 1.453 124.310 122.820 0.062 0.000 1.898 109 A HA -0.004 4.317 4.320 0.001 0.000 0.216 109 A C 2.313 179.919 177.584 0.037 0.000 1.181 109 A CA 1.665 53.721 52.037 0.031 0.000 0.620 109 A CB -0.725 18.250 19.000 -0.042 0.000 0.819 109 A HN 0.506 nan 8.150 nan 0.000 0.442 110 M N -1.850 117.774 119.600 0.040 0.000 2.108 110 M HA -0.186 4.294 4.480 0.001 0.000 0.261 110 M C 2.098 178.427 176.300 0.048 0.000 1.066 110 M CA 2.233 57.550 55.300 0.030 0.000 1.107 110 M CB -0.303 32.315 32.600 0.030 0.000 1.356 110 M HN 0.557 nan 8.290 nan 0.000 0.406 111 Y N 0.965 121.242 120.300 -0.038 0.000 2.181 111 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 111 Y C 1.532 177.378 175.900 -0.090 0.000 1.146 111 Y CA 1.743 59.810 58.100 -0.054 0.000 1.164 111 Y CB -0.283 38.153 38.460 -0.040 0.000 0.982 111 Y HN 0.235 nan 8.280 nan 0.000 0.515 112 L N 0.699 121.887 121.223 -0.058 0.000 2.610 112 L HA -0.043 4.298 4.340 0.001 0.000 0.232 112 L C 0.382 177.148 176.870 -0.174 0.000 1.149 112 L CA 0.647 55.362 54.840 -0.208 0.000 0.872 112 L CB -0.599 41.451 42.059 -0.016 0.000 0.992 112 L HN 0.292 nan 8.230 nan 0.000 0.447 113 Q N 0.015 119.742 119.800 -0.121 0.000 2.470 113 Q HA -0.193 4.148 4.340 0.001 0.000 0.294 113 Q C -0.233 175.760 176.000 -0.012 0.000 1.356 113 Q CA 0.629 56.387 55.803 -0.075 0.000 0.805 113 Q CB -1.354 27.324 28.738 -0.100 0.000 1.157 113 Q HN 0.506 nan 8.270 nan 0.000 0.431 114 M N 0.268 119.873 119.600 0.008 0.000 2.561 114 M HA 0.155 4.635 4.480 0.001 0.000 0.266 114 M C 0.629 176.946 176.300 0.027 0.000 1.080 114 M CA -0.488 54.842 55.300 0.050 0.000 0.993 114 M CB 0.855 33.484 32.600 0.049 0.000 1.303 114 M HN 0.022 nan 8.290 nan 0.000 0.462 115 E N 0.066 120.279 120.200 0.022 0.000 2.077 115 E HA -0.169 4.182 4.350 0.001 0.000 0.193 115 E C 1.333 177.878 176.600 -0.090 0.000 0.989 115 E CA 1.779 58.143 56.400 -0.060 0.000 0.800 115 E CB -0.227 29.396 29.700 -0.128 0.000 0.746 115 E HN 0.673 nan 8.360 nan 0.000 0.452 116 H N 0.151 119.209 119.070 -0.020 0.000 2.387 116 H HA -0.049 4.507 4.556 0.000 0.000 0.299 116 H C 2.178 177.475 175.328 -0.053 0.000 1.090 116 H CA 1.359 57.396 56.048 -0.018 0.000 1.332 116 H CB -0.176 29.591 29.762 0.008 0.000 1.386 116 H HN -0.057 nan 8.280 nan 0.000 0.516 117 V N -0.140 119.787 119.914 0.021 0.000 2.427 117 V HA -0.205 3.916 4.120 0.001 0.000 0.248 117 V C 2.333 178.367 176.094 -0.101 0.000 1.051 117 V CA 1.263 63.482 62.300 -0.135 0.000 1.048 117 V CB -0.438 31.201 31.823 -0.307 0.000 0.666 117 V HN 0.264 nan 8.190 nan 0.000 0.456 118 V N 0.367 120.243 119.914 -0.065 0.000 2.295 118 V HA -0.316 3.805 4.120 0.001 0.000 0.246 118 V C 2.305 178.378 176.094 -0.036 0.000 1.049 118 V CA 2.550 64.820 62.300 -0.050 0.000 1.024 118 V CB -0.660 31.140 31.823 -0.039 0.000 0.648 118 V HN 0.610 nan 8.190 nan 0.000 0.447 119 D N -0.557 119.820 120.400 -0.039 0.000 2.178 119 D HA -0.150 4.491 4.640 0.001 0.000 0.201 119 D C 2.165 178.467 176.300 0.003 0.000 0.980 119 D CA 1.646 55.631 54.000 -0.025 0.000 0.842 119 D CB -0.031 40.740 40.800 -0.048 0.000 0.948 119 D HN 0.410 nan 8.370 nan 0.000 0.472 120 T N -1.138 113.417 114.554 0.002 0.000 2.777 120 T HA -0.137 4.213 4.350 0.001 0.000 0.266 120 T C 2.174 176.902 174.700 0.046 0.000 1.040 120 T CA 0.960 63.073 62.100 0.022 0.000 1.141 120 T CB -0.558 68.306 68.868 -0.007 0.000 0.868 120 T HN 0.293 nan 8.240 nan 0.000 0.444 121 C N 1.207 120.508 119.300 0.003 0.000 2.413 121 C HA -0.055 4.405 4.460 0.001 0.000 0.276 121 C C 2.884 177.945 174.990 0.118 0.000 1.248 121 C CA 0.665 59.704 59.018 0.034 0.000 1.742 121 C CB -0.947 26.778 27.740 -0.026 0.000 2.017 121 C HN 0.536 nan 8.230 nan 0.000 0.481 122 R N 1.184 121.722 120.500 0.063 0.000 2.083 122 R HA -0.169 4.171 4.340 0.001 0.000 0.237 122 R C 2.180 178.521 176.300 0.068 0.000 1.137 122 R CA 1.679 57.812 56.100 0.054 0.000 0.951 122 R CB -0.243 30.069 30.300 0.021 0.000 0.851 122 R HN 0.540 nan 8.270 nan 0.000 0.434 123 K N -0.468 119.975 120.400 0.072 0.000 2.103 123 K HA -0.185 4.135 4.320 0.001 0.000 0.207 123 K C 1.935 178.590 176.600 0.093 0.000 1.048 123 K CA 1.627 57.955 56.287 0.067 0.000 0.930 123 K CB -0.316 32.224 32.500 0.067 0.000 0.716 123 K HN 0.168 nan 8.250 nan 0.000 0.444 124 F N 1.871 121.815 119.950 -0.010 0.000 2.146 124 F HA -0.183 4.344 4.527 0.000 0.000 0.298 124 F C 1.889 177.685 175.800 -0.007 0.000 1.096 124 F CA 1.114 59.108 58.000 -0.008 0.000 1.275 124 F CB -0.005 38.988 39.000 -0.013 0.000 1.008 124 F HN -0.134 nan 8.300 nan 0.000 0.480 125 I N 0.835 121.468 120.570 0.105 0.000 2.163 125 I HA -0.318 3.852 4.170 0.001 0.000 0.243 125 I C 2.277 178.345 176.117 -0.081 0.000 1.085 125 I CA 1.583 62.888 61.300 0.008 0.000 1.347 125 I CB -1.359 36.677 38.000 0.059 0.000 1.044 125 I HN 0.221 nan 8.210 nan 0.000 0.408 126 K N 0.564 120.937 120.400 -0.045 0.000 2.103 126 K HA -0.149 4.171 4.320 0.001 0.000 0.207 126 K C 1.895 178.442 176.600 -0.088 0.000 1.048 126 K CA 1.696 57.953 56.287 -0.051 0.000 0.930 126 K CB -0.122 32.364 32.500 -0.023 0.000 0.716 126 K HN 0.340 nan 8.250 nan 0.000 0.444 127 A N 1.213 123.947 122.820 -0.142 0.000 2.267 127 A HA 0.038 4.358 4.320 0.001 0.000 0.213 127 A C 0.808 178.251 177.584 -0.235 0.000 1.192 127 A CA -0.099 51.841 52.037 -0.161 0.000 0.851 127 A CB -0.038 18.878 19.000 -0.140 0.000 0.881 127 A HN 0.298 nan 8.150 nan 0.000 0.494 128 S N 0.239 115.740 115.700 -0.332 0.000 2.573 128 S HA 0.400 4.870 4.470 0.001 0.000 0.277 128 S C 0.066 174.560 174.600 -0.177 0.000 1.346 128 S CA 0.240 58.235 58.200 -0.342 0.000 1.034 128 S CB 0.574 63.552 63.200 -0.370 0.000 0.879 128 S HN 0.598 nan 8.310 nan 0.000 0.528 129 E N 0.000 120.116 120.200 -0.141 0.000 2.725 129 E HA 0.000 4.350 4.350 0.001 0.000 0.291 129 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 129 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440