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 2o5f_1_B DATA FIRST_RESID 7 DATA SEQUENCE ERLDLVNERD EVVGQILRTD PALRWERVRV VNAFLRNSQG QLWIPRRSPS DATA SEQUENCE KSLFPNALDV SVGGAVQSGE TYEEAFRREA REELNVEIDA LSWRPLASFS DATA SEQUENCE PFQTTLSSFM CVYELRSDAT PIFNPNDISG GEWLTPEHLL ARIAAGEAAK DATA SEQUENCE GDLAELVRRC YR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.601 176.600 0.001 0.000 1.382 7 E CA 0.000 56.406 56.400 0.010 0.000 0.976 7 E CB 0.000 29.705 29.700 0.009 0.000 0.812 8 R N 1.750 122.248 120.500 -0.003 0.000 2.514 8 R HA 0.645 4.982 4.340 -0.005 0.000 0.301 8 R C -1.141 175.151 176.300 -0.012 0.000 0.962 8 R CA -0.420 55.673 56.100 -0.012 0.000 0.882 8 R CB 1.066 31.358 30.300 -0.013 0.000 1.143 8 R HN 0.085 nan 8.270 nan 0.000 0.452 9 L N 2.383 123.594 121.223 -0.020 0.000 2.333 9 L HA 0.471 4.808 4.340 -0.005 0.000 0.269 9 L C -0.479 176.375 176.870 -0.026 0.000 1.010 9 L CA -1.311 53.518 54.840 -0.019 0.000 0.818 9 L CB 1.965 44.011 42.059 -0.021 0.000 1.306 9 L HN 0.574 nan 8.230 nan 0.000 0.430 10 D N 1.863 122.247 120.400 -0.026 0.000 2.302 10 D HA 0.430 5.067 4.640 -0.005 0.000 0.248 10 D C -0.388 175.900 176.300 -0.020 0.000 1.094 10 D CA -0.015 53.967 54.000 -0.031 0.000 0.897 10 D CB 1.750 42.522 40.800 -0.047 0.000 1.200 10 D HN 0.218 nan 8.370 nan 0.000 0.429 11 L N 1.959 123.171 121.223 -0.018 0.000 2.307 11 L HA 0.434 4.771 4.340 -0.005 0.000 0.282 11 L C 0.083 176.950 176.870 -0.005 0.000 1.051 11 L CA -0.840 54.000 54.840 -0.001 0.000 0.804 11 L CB 1.450 43.506 42.059 -0.004 0.000 1.197 11 L HN 0.147 nan 8.230 nan 0.000 0.431 12 V N -0.229 119.695 119.914 0.017 0.000 2.914 12 V HA 0.616 4.733 4.120 -0.005 0.000 0.314 12 V C -0.479 175.629 176.094 0.024 0.000 1.084 12 V CA -0.959 61.317 62.300 -0.040 0.000 0.963 12 V CB 1.810 33.526 31.823 -0.178 0.000 1.025 12 V HN 0.846 nan 8.190 nan 0.000 0.432 13 N N 1.346 120.028 118.700 -0.030 0.000 2.443 13 N HA 0.262 4.998 4.740 -0.005 0.000 0.294 13 N C 0.576 176.110 175.510 0.039 0.000 1.289 13 N CA -0.055 53.002 53.050 0.012 0.000 0.966 13 N CB -0.034 38.431 38.487 -0.037 0.000 1.122 13 N HN 0.744 nan 8.380 nan 0.000 0.569 14 E N -1.072 119.082 120.200 -0.076 0.000 2.333 14 E HA -0.089 4.258 4.350 -0.005 0.000 0.198 14 E C 0.637 177.283 176.600 0.076 0.000 1.007 14 E CA 0.710 56.995 56.400 -0.192 0.000 0.845 14 E CB -0.095 29.232 29.700 -0.622 0.000 0.766 14 E HN 0.408 nan 8.360 nan 0.000 0.507 15 R N 0.765 121.244 120.500 -0.035 0.000 2.427 15 R HA 0.017 4.354 4.340 -0.005 0.000 0.262 15 R C -0.219 175.981 176.300 -0.166 0.000 0.943 15 R CA 0.023 56.102 56.100 -0.036 0.000 1.081 15 R CB 0.220 30.495 30.300 -0.042 0.000 1.166 15 R HN -0.014 nan 8.270 nan 0.000 0.534 16 D N 2.184 122.304 120.400 -0.467 0.000 2.723 16 D HA -0.174 4.462 4.640 -0.005 0.000 0.236 16 D C -1.098 175.017 176.300 -0.309 0.000 1.138 16 D CA 0.995 54.547 54.000 -0.748 0.000 0.676 16 D CB -0.795 39.553 40.800 -0.754 0.000 1.069 16 D HN 0.393 nan 8.370 nan 0.000 0.430 17 E N -0.578 119.499 120.200 -0.204 0.000 2.166 17 E HA 0.459 4.806 4.350 -0.005 0.000 0.275 17 E C -0.014 176.528 176.600 -0.095 0.000 0.941 17 E CA -1.187 55.145 56.400 -0.113 0.000 0.784 17 E CB 1.754 31.408 29.700 -0.076 0.000 1.115 17 E HN 0.005 nan 8.360 nan 0.000 0.399 18 V N 3.738 123.608 119.914 -0.074 0.000 2.493 18 V HA -0.043 4.074 4.120 -0.005 0.000 0.292 18 V C 0.573 176.643 176.094 -0.040 0.000 1.016 18 V CA 0.413 62.680 62.300 -0.056 0.000 1.097 18 V CB 0.680 32.473 31.823 -0.049 0.000 0.947 18 V HN 0.594 nan 8.190 nan 0.000 0.479 19 V N 3.786 123.681 119.914 -0.031 0.000 3.330 19 V HA 0.651 4.767 4.120 -0.005 0.000 0.309 19 V C 0.768 176.852 176.094 -0.017 0.000 1.481 19 V CA 0.694 62.981 62.300 -0.022 0.000 1.068 19 V CB -0.066 31.747 31.823 -0.016 0.000 0.935 19 V HN 1.120 nan 8.190 nan 0.000 0.453 20 G N -0.061 108.728 108.800 -0.019 0.000 2.327 20 G HA2 0.484 4.440 3.960 -0.005 0.000 0.291 20 G HA3 0.484 4.440 3.960 -0.005 0.000 0.291 20 G C -2.143 172.745 174.900 -0.021 0.000 1.290 20 G CA -0.491 44.598 45.100 -0.017 0.000 0.857 20 G HN 0.064 nan 8.290 nan 0.000 0.520 21 Q N -1.149 118.638 119.800 -0.021 0.000 2.495 21 Q HA 0.866 5.203 4.340 -0.005 0.000 0.287 21 Q C -0.842 175.140 176.000 -0.030 0.000 1.078 21 Q CA -0.582 55.206 55.803 -0.025 0.000 0.793 21 Q CB 2.972 31.697 28.738 -0.023 0.000 1.459 21 Q HN 0.867 nan 8.270 nan 0.000 0.422 22 I N 0.219 120.766 120.570 -0.038 0.000 2.841 22 I HA 0.408 4.575 4.170 -0.005 0.000 0.298 22 I C -1.601 174.486 176.117 -0.050 0.000 1.304 22 I CA -0.961 60.310 61.300 -0.049 0.000 1.019 22 I CB 1.486 39.444 38.000 -0.070 0.000 1.282 22 I HN 0.533 nan 8.210 nan 0.000 0.432 23 L N 5.387 126.581 121.223 -0.047 0.000 2.397 23 L HA 0.317 4.654 4.340 -0.005 0.000 0.271 23 L C 1.290 178.127 176.870 -0.055 0.000 1.148 23 L CA -0.223 54.594 54.840 -0.038 0.000 0.825 23 L CB 0.923 42.965 42.059 -0.027 0.000 1.117 23 L HN 0.679 nan 8.230 nan 0.000 0.456 24 R N 1.259 121.737 120.500 -0.035 0.000 2.105 24 R HA -0.144 4.193 4.340 -0.005 0.000 0.239 24 R C 1.631 177.913 176.300 -0.031 0.000 1.135 24 R CA 2.086 58.166 56.100 -0.034 0.000 0.967 24 R CB -0.488 29.826 30.300 0.024 0.000 0.861 24 R HN 0.795 nan 8.270 nan 0.000 0.442 25 T N -1.972 112.574 114.554 -0.013 0.000 3.272 25 T HA 0.078 4.425 4.350 -0.005 0.000 0.250 25 T C 0.120 174.808 174.700 -0.021 0.000 1.082 25 T CA -0.291 61.806 62.100 -0.004 0.000 0.968 25 T CB -0.241 68.631 68.868 0.007 0.000 1.015 25 T HN 0.067 nan 8.240 nan 0.000 0.563 26 D N 2.914 123.285 120.400 -0.047 0.000 2.317 26 D HA 0.153 4.790 4.640 -0.005 0.000 0.252 26 D C -1.126 175.139 176.300 -0.057 0.000 1.174 26 D CA -2.083 51.887 54.000 -0.051 0.000 0.866 26 D CB 2.081 42.843 40.800 -0.064 0.000 1.127 26 D HN 0.066 nan 8.370 nan 0.000 0.467 27 P HA -0.070 nan 4.420 nan 0.000 0.225 27 P C 0.621 177.898 177.300 -0.037 0.000 1.148 27 P CA 0.456 63.540 63.100 -0.026 0.000 0.779 27 P CB 0.295 31.988 31.700 -0.011 0.000 0.780 28 A N -0.558 122.233 122.820 -0.048 0.000 2.307 28 A HA 0.160 4.477 4.320 -0.005 0.000 0.218 28 A C 0.858 178.391 177.584 -0.085 0.000 1.228 28 A CA -0.336 51.672 52.037 -0.048 0.000 0.857 28 A CB -0.927 18.052 19.000 -0.035 0.000 0.897 28 A HN 0.180 nan 8.150 nan 0.000 0.495 29 L N 1.226 122.367 121.223 -0.137 0.000 2.455 29 L HA 0.262 4.599 4.340 -0.005 0.000 0.272 29 L C -0.257 176.437 176.870 -0.293 0.000 1.174 29 L CA 0.419 55.110 54.840 -0.248 0.000 0.869 29 L CB 0.141 41.980 42.059 -0.368 0.000 1.130 29 L HN 0.170 nan 8.230 nan 0.000 0.474 30 R N 4.577 124.917 120.500 -0.268 0.000 2.439 30 R HA 0.117 4.453 4.340 -0.005 0.000 0.310 30 R C 0.242 176.423 176.300 -0.198 0.000 0.955 30 R CA -0.323 55.672 56.100 -0.174 0.000 0.853 30 R CB 0.743 31.024 30.300 -0.032 0.000 1.171 30 R HN 0.864 nan 8.270 nan 0.000 0.449 31 W N 1.840 123.164 121.300 0.039 0.000 2.374 31 W HA -0.158 4.499 4.660 -0.005 0.000 0.288 31 W C 2.040 178.591 176.519 0.053 0.000 1.218 31 W CA 0.933 58.303 57.345 0.043 0.000 1.245 31 W CB 0.222 29.693 29.460 0.019 0.000 1.126 31 W HN 0.594 nan 8.180 nan 0.000 0.545 32 E N 1.217 121.530 120.200 0.187 0.000 2.409 32 E HA -0.156 4.191 4.350 -0.005 0.000 0.198 32 E C 1.229 178.002 176.600 0.289 0.000 1.024 32 E CA 1.033 57.488 56.400 0.092 0.000 0.861 32 E CB -0.525 29.113 29.700 -0.103 0.000 0.788 32 E HN 0.419 nan 8.360 nan 0.000 0.521 33 R N 0.878 121.524 120.500 0.244 0.000 2.393 33 R HA 0.201 4.538 4.340 -0.005 0.000 0.244 33 R C 0.583 177.007 176.300 0.206 0.000 0.920 33 R CA 0.231 56.481 56.100 0.250 0.000 1.076 33 R CB 0.966 31.344 30.300 0.130 0.000 1.119 33 R HN 0.128 nan 8.270 nan 0.000 0.524 34 V N -2.492 117.568 119.914 0.245 0.000 3.074 34 V HA 0.572 4.689 4.120 -0.005 0.000 0.314 34 V C -0.612 175.681 176.094 0.332 0.000 1.117 34 V CA -1.442 60.982 62.300 0.206 0.000 1.014 34 V CB 2.314 34.193 31.823 0.093 0.000 1.057 34 V HN -0.023 nan 8.190 nan 0.000 0.438 35 R N 0.966 121.616 120.500 0.249 0.000 2.474 35 R HA 0.850 5.187 4.340 -0.005 0.000 0.295 35 R C -0.760 175.715 176.300 0.291 0.000 0.980 35 R CA -0.489 55.791 56.100 0.301 0.000 0.934 35 R CB 1.965 32.320 30.300 0.092 0.000 1.101 35 R HN 0.998 nan 8.270 nan 0.000 0.469 36 V N -0.959 119.173 119.914 0.364 0.000 3.160 36 V HA 0.794 4.911 4.120 -0.005 0.000 0.310 36 V C -0.432 175.857 176.094 0.324 0.000 1.181 36 V CA -0.931 61.541 62.300 0.287 0.000 1.047 36 V CB 2.104 34.052 31.823 0.210 0.000 1.068 36 V HN 0.548 nan 8.190 nan 0.000 0.441 37 V N -0.312 119.753 119.914 0.253 0.000 2.823 37 V HA 0.787 4.903 4.120 -0.005 0.000 0.312 37 V C -0.892 175.286 176.094 0.140 0.000 1.072 37 V CA -0.559 61.901 62.300 0.266 0.000 0.937 37 V CB 1.838 33.886 31.823 0.376 0.000 1.013 37 V HN 1.037 nan 8.190 nan 0.000 0.430 38 N N 1.263 120.006 118.700 0.072 0.000 2.277 38 N HA 0.865 5.602 4.740 -0.005 0.000 0.286 38 N C -0.951 174.497 175.510 -0.103 0.000 1.140 38 N CA -0.121 52.892 53.050 -0.062 0.000 0.799 38 N CB 2.462 40.866 38.487 -0.139 0.000 1.596 38 N HN 1.285 nan 8.380 nan 0.000 0.473 39 A N 1.142 123.855 122.820 -0.180 0.000 2.549 39 A HA 0.788 5.105 4.320 -0.005 0.000 0.297 39 A C -1.826 175.634 177.584 -0.206 0.000 1.061 39 A CA -0.506 51.466 52.037 -0.110 0.000 0.690 39 A CB 1.022 20.067 19.000 0.075 0.000 1.287 39 A HN 0.439 nan 8.150 nan 0.000 0.402 40 F N 0.835 120.912 119.950 0.212 0.000 2.482 40 F HA 0.525 5.048 4.527 -0.006 0.000 0.331 40 F C 0.039 175.997 175.800 0.264 0.000 1.115 40 F CA -0.583 57.557 58.000 0.234 0.000 0.955 40 F CB 2.041 41.222 39.000 0.301 0.000 1.136 40 F HN 0.528 nan 8.300 nan 0.000 0.452 41 L N 5.341 126.831 121.223 0.444 0.000 2.264 41 L HA 0.550 4.887 4.340 -0.005 0.000 0.289 41 L C -0.467 176.675 176.870 0.455 0.000 1.044 41 L CA -0.459 54.616 54.840 0.392 0.000 0.807 41 L CB 0.603 42.838 42.059 0.294 0.000 1.192 41 L HN 0.693 nan 8.230 nan 0.000 0.425 42 R N 3.970 124.729 120.500 0.432 0.000 2.534 42 R HA 0.352 4.689 4.340 -0.005 0.000 0.301 42 R C -0.599 175.902 176.300 0.335 0.000 0.961 42 R CA -0.684 55.650 56.100 0.389 0.000 0.871 42 R CB 1.258 31.721 30.300 0.272 0.000 1.170 42 R HN 0.829 nan 8.270 nan 0.000 0.446 43 N N 1.269 120.128 118.700 0.266 0.000 2.431 43 N HA 0.089 4.826 4.740 -0.005 0.000 0.289 43 N C 0.106 175.608 175.510 -0.012 0.000 1.277 43 N CA -0.499 52.545 53.050 -0.009 0.000 0.972 43 N CB 0.312 38.520 38.487 -0.466 0.000 1.143 43 N HN 0.394 nan 8.380 nan 0.000 0.578 44 S N -1.158 114.499 115.700 -0.072 0.000 2.453 44 S HA -0.081 4.386 4.470 -0.005 0.000 0.231 44 S C 1.301 175.873 174.600 -0.047 0.000 1.005 44 S CA 0.647 58.823 58.200 -0.041 0.000 0.949 44 S CB -0.384 62.785 63.200 -0.051 0.000 0.774 44 S HN 0.571 nan 8.310 nan 0.000 0.510 45 Q N 0.307 120.057 119.800 -0.084 0.000 2.482 45 Q HA 0.199 4.536 4.340 -0.005 0.000 0.209 45 Q C 1.292 177.269 176.000 -0.038 0.000 0.961 45 Q CA 0.374 56.136 55.803 -0.068 0.000 0.945 45 Q CB 0.011 28.688 28.738 -0.102 0.000 1.012 45 Q HN 0.611 nan 8.270 nan 0.000 0.515 46 G N 1.083 109.873 108.800 -0.015 0.000 2.136 46 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.242 46 G HA3 -0.283 3.673 3.960 -0.005 0.000 0.242 46 G C -0.224 174.666 174.900 -0.016 0.000 0.989 46 G CA -0.099 44.996 45.100 -0.008 0.000 0.682 46 G HN 0.333 nan 8.290 nan 0.000 0.522 47 Q N -0.645 119.187 119.800 0.053 0.000 2.222 47 Q HA 0.742 5.079 4.340 -0.005 0.000 0.252 47 Q C 0.360 176.553 176.000 0.322 0.000 0.926 47 Q CA -0.598 55.296 55.803 0.152 0.000 0.899 47 Q CB 1.643 30.532 28.738 0.252 0.000 1.250 47 Q HN 0.384 nan 8.270 nan 0.000 0.441 48 L N 0.800 122.150 121.223 0.212 0.000 2.334 48 L HA 0.419 4.755 4.340 -0.005 0.000 0.275 48 L C -0.849 176.131 176.870 0.184 0.000 1.036 48 L CA -0.815 54.152 54.840 0.211 0.000 0.807 48 L CB 0.894 42.935 42.059 -0.029 0.000 1.231 48 L HN 0.635 nan 8.230 nan 0.000 0.438 49 W N 4.969 126.155 121.300 -0.189 0.000 2.416 49 W HA 0.394 5.052 4.660 -0.003 0.000 0.318 49 W C -0.801 175.556 176.519 -0.269 0.000 1.150 49 W CA -0.425 56.539 57.345 -0.635 0.000 1.392 49 W CB 0.512 29.364 29.460 -1.013 0.000 1.311 49 W HN 0.161 nan 8.180 nan 0.000 0.436 50 I N 10.225 130.395 120.570 -0.668 0.000 2.328 50 I HA 0.257 4.424 4.170 -0.005 0.000 0.287 50 I C -1.778 173.828 176.117 -0.853 0.000 1.012 50 I CA -2.668 58.317 61.300 -0.525 0.000 1.195 50 I CB 0.852 38.682 38.000 -0.283 0.000 1.350 50 I HN 0.248 nan 8.210 nan 0.000 0.464 51 P HA 0.395 nan 4.420 nan 0.000 0.281 51 P C -0.692 176.340 177.300 -0.446 0.000 1.281 51 P CA -0.801 61.818 63.100 -0.802 0.000 0.811 51 P CB 1.439 32.760 31.700 -0.633 0.000 1.154 52 R N 1.236 121.501 120.500 -0.390 0.000 2.343 52 R HA 0.357 4.694 4.340 -0.005 0.000 0.320 52 R C 0.559 176.748 176.300 -0.185 0.000 0.956 52 R CA -0.865 55.092 56.100 -0.239 0.000 0.836 52 R CB 0.849 31.024 30.300 -0.208 0.000 1.151 52 R HN 0.493 nan 8.270 nan 0.000 0.450 53 R N 0.790 121.222 120.500 -0.113 0.000 2.697 53 R HA -0.029 4.308 4.340 -0.005 0.000 0.265 53 R C 0.571 176.844 176.300 -0.045 0.000 1.009 53 R CA 0.179 56.242 56.100 -0.062 0.000 1.099 53 R CB 0.304 30.596 30.300 -0.014 0.000 0.965 53 R HN 0.510 nan 8.270 nan 0.000 0.428 54 S N 2.177 117.865 115.700 -0.019 0.000 2.568 54 S HA 0.069 4.536 4.470 -0.005 0.000 0.282 54 S C -1.441 173.163 174.600 0.006 0.000 1.338 54 S CA -1.243 56.959 58.200 0.003 0.000 1.045 54 S CB 0.634 63.852 63.200 0.030 0.000 0.873 54 S HN 0.301 nan 8.310 nan 0.000 0.516 55 P HA -0.038 nan 4.420 nan 0.000 0.222 55 P C 1.106 178.412 177.300 0.010 0.000 1.147 55 P CA 0.908 64.012 63.100 0.005 0.000 0.790 55 P CB 0.003 31.707 31.700 0.006 0.000 0.780 56 S N -2.558 113.153 115.700 0.018 0.000 2.593 56 S HA 0.108 4.575 4.470 -0.005 0.000 0.217 56 S C 0.927 175.542 174.600 0.026 0.000 0.966 56 S CA -0.082 58.131 58.200 0.021 0.000 0.914 56 S CB -0.593 62.623 63.200 0.026 0.000 0.776 56 S HN -0.132 nan 8.310 nan 0.000 0.523 57 K N 2.624 123.040 120.400 0.027 0.000 2.447 57 K HA 0.253 4.570 4.320 -0.005 0.000 0.281 57 K C 1.172 177.795 176.600 0.038 0.000 1.031 57 K CA 0.108 56.417 56.287 0.037 0.000 1.019 57 K CB 0.626 33.148 32.500 0.036 0.000 0.918 57 K HN 0.112 nan 8.250 nan 0.000 0.476 58 S N 3.959 119.690 115.700 0.051 0.000 2.370 58 S HA -0.028 4.439 4.470 -0.005 0.000 0.226 58 S C 0.500 175.132 174.600 0.052 0.000 1.033 58 S CA 0.876 59.108 58.200 0.053 0.000 1.011 58 S CB -0.039 63.207 63.200 0.077 0.000 0.852 58 S HN 0.508 nan 8.310 nan 0.000 0.457 59 L N 1.162 122.434 121.223 0.082 0.000 2.322 59 L HA 0.469 4.806 4.340 -0.005 0.000 0.281 59 L C -0.585 176.400 176.870 0.191 0.000 1.014 59 L CA -0.925 53.988 54.840 0.121 0.000 0.815 59 L CB 0.897 43.053 42.059 0.161 0.000 1.247 59 L HN 0.194 nan 8.230 nan 0.000 0.421 60 F N 2.513 122.441 119.950 -0.037 0.000 2.738 60 F HA -0.171 4.352 4.527 -0.007 0.000 0.232 60 F C -1.878 173.894 175.800 -0.046 0.000 1.025 60 F CA -0.457 57.515 58.000 -0.047 0.000 0.895 60 F CB -1.419 37.541 39.000 -0.066 0.000 0.839 60 F HN 0.312 nan 8.300 nan 0.000 0.850 61 P HA 0.091 nan 4.420 nan 0.000 0.275 61 P C 0.306 177.616 177.300 0.017 0.000 1.227 61 P CA 0.180 63.295 63.100 0.024 0.000 0.781 61 P CB 0.928 32.627 31.700 -0.003 0.000 0.906 62 N N -1.919 116.782 118.700 0.002 0.000 2.800 62 N HA -0.181 4.556 4.740 -0.005 0.000 0.250 62 N C 0.071 175.575 175.510 -0.011 0.000 1.078 62 N CA 1.469 54.509 53.050 -0.017 0.000 0.804 62 N CB -2.033 36.443 38.487 -0.018 0.000 1.135 62 N HN 0.675 nan 8.380 nan 0.000 0.565 63 A N 0.059 122.891 122.820 0.019 0.000 2.294 63 A HA 0.740 5.057 4.320 -0.005 0.000 0.330 63 A C 0.655 178.210 177.584 -0.047 0.000 1.133 63 A CA -0.611 51.442 52.037 0.027 0.000 0.836 63 A CB 0.795 19.887 19.000 0.152 0.000 1.190 63 A HN 0.182 nan 8.150 nan 0.000 0.492 64 L N 1.041 122.222 121.223 -0.070 0.000 2.483 64 L HA 0.268 4.605 4.340 -0.005 0.000 0.275 64 L C 0.186 176.984 176.870 -0.119 0.000 1.220 64 L CA 0.456 55.227 54.840 -0.115 0.000 0.833 64 L CB 0.193 42.192 42.059 -0.101 0.000 1.102 64 L HN 0.817 nan 8.230 nan 0.000 0.490 65 D N -0.677 119.643 120.400 -0.133 0.000 2.677 65 D HA 0.381 5.017 4.640 -0.005 0.000 0.298 65 D C -1.051 175.195 176.300 -0.090 0.000 1.250 65 D CA -0.351 53.576 54.000 -0.121 0.000 0.888 65 D CB 1.674 42.399 40.800 -0.124 0.000 1.397 65 D HN 0.203 nan 8.370 nan 0.000 0.461 66 V N -0.181 119.664 119.914 -0.114 0.000 3.237 66 V HA 0.297 4.414 4.120 -0.005 0.000 0.305 66 V C 1.246 177.280 176.094 -0.100 0.000 1.096 66 V CA 0.180 62.367 62.300 -0.189 0.000 1.130 66 V CB 0.622 32.200 31.823 -0.408 0.000 1.048 66 V HN 0.553 nan 8.190 nan 0.000 0.484 67 S N 1.319 116.995 115.700 -0.040 0.000 2.368 67 S HA -0.009 4.458 4.470 -0.005 0.000 0.225 67 S C 0.572 175.250 174.600 0.131 0.000 1.030 67 S CA 1.603 59.893 58.200 0.150 0.000 0.999 67 S CB -0.119 63.239 63.200 0.262 0.000 0.844 67 S HN 1.164 nan 8.310 nan 0.000 0.459 68 V N -0.127 119.813 119.914 0.043 0.000 2.817 68 V HA 0.743 4.859 4.120 -0.005 0.000 0.303 68 V C -0.767 175.341 176.094 0.023 0.000 1.151 68 V CA 0.094 62.435 62.300 0.068 0.000 0.929 68 V CB 1.471 33.371 31.823 0.130 0.000 1.030 68 V HN 0.337 nan 8.190 nan 0.000 0.427 69 G N 2.936 111.750 108.800 0.023 0.000 2.677 69 G HA2 0.901 4.858 3.960 -0.005 0.000 0.291 69 G HA3 0.901 4.858 3.960 -0.005 0.000 0.291 69 G C -0.486 174.438 174.900 0.039 0.000 1.435 69 G CA -0.195 44.913 45.100 0.015 0.000 0.826 69 G HN 1.745 nan 8.290 nan 0.000 0.491 70 G N -1.450 107.387 108.800 0.062 0.000 2.377 70 G HA2 0.665 4.621 3.960 -0.005 0.000 0.297 70 G HA3 0.665 4.621 3.960 -0.005 0.000 0.297 70 G C -0.491 174.487 174.900 0.130 0.000 1.547 70 G CA 0.356 45.506 45.100 0.084 0.000 0.833 70 G HN 1.738 nan 8.290 nan 0.000 0.583 71 A N -0.019 122.902 122.820 0.169 0.000 2.407 71 A HA 0.635 4.951 4.320 -0.005 0.000 0.248 71 A C 0.621 178.286 177.584 0.135 0.000 1.082 71 A CA -0.196 51.969 52.037 0.214 0.000 0.785 71 A CB 0.609 19.784 19.000 0.291 0.000 1.020 71 A HN 1.533 nan 8.150 nan 0.000 0.489 72 V N 3.287 123.266 119.914 0.108 0.000 2.583 72 V HA 0.104 4.221 4.120 -0.005 0.000 0.287 72 V C 0.603 176.702 176.094 0.009 0.000 1.051 72 V CA -0.116 62.201 62.300 0.028 0.000 1.010 72 V CB 0.788 32.560 31.823 -0.084 0.000 0.988 72 V HN 0.994 nan 8.190 nan 0.000 0.478 73 Q N 1.694 121.493 119.800 -0.003 0.000 2.306 73 Q HA 0.290 4.627 4.340 -0.005 0.000 0.241 73 Q C 0.398 176.381 176.000 -0.028 0.000 0.948 73 Q CA -0.285 55.513 55.803 -0.007 0.000 0.886 73 Q CB 0.993 29.728 28.738 -0.004 0.000 1.227 73 Q HN 0.776 nan 8.270 nan 0.000 0.457 74 S N 0.154 115.839 115.700 -0.024 0.000 2.563 74 S HA 0.178 4.645 4.470 -0.005 0.000 0.294 74 S C 1.089 175.670 174.600 -0.032 0.000 1.279 74 S CA 1.076 59.257 58.200 -0.031 0.000 1.069 74 S CB -0.338 62.847 63.200 -0.024 0.000 0.828 74 S HN 0.884 nan 8.310 nan 0.000 0.497 75 G N 3.065 111.841 108.800 -0.040 0.000 2.184 75 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.264 75 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.264 75 G C -0.034 174.844 174.900 -0.037 0.000 0.975 75 G CA 0.585 45.664 45.100 -0.034 0.000 0.642 75 G HN 0.797 nan 8.290 nan 0.000 0.536 76 E N 0.435 120.606 120.200 -0.048 0.000 2.231 76 E HA 0.574 4.920 4.350 -0.005 0.000 0.277 76 E C 0.383 176.936 176.600 -0.078 0.000 0.999 76 E CA -0.037 56.335 56.400 -0.047 0.000 0.827 76 E CB 0.946 30.623 29.700 -0.038 0.000 1.101 76 E HN 0.100 nan 8.360 nan 0.000 0.393 77 T N 1.995 116.525 114.554 -0.041 0.000 2.881 77 T HA 0.135 4.482 4.350 -0.005 0.000 0.278 77 T C 0.723 175.418 174.700 -0.008 0.000 0.982 77 T CA -0.160 61.919 62.100 -0.034 0.000 0.989 77 T CB 0.354 69.258 68.868 0.061 0.000 1.058 77 T HN 0.487 nan 8.240 nan 0.000 0.529 78 Y N 0.456 120.833 120.300 0.128 0.000 2.097 78 Y HA -0.072 4.475 4.550 -0.006 0.000 0.282 78 Y C 2.708 178.737 175.900 0.215 0.000 1.152 78 Y CA 2.074 60.292 58.100 0.196 0.000 1.136 78 Y CB -0.245 38.356 38.460 0.236 0.000 0.975 78 Y HN 0.770 nan 8.280 nan 0.000 0.498 79 E N 0.339 120.753 120.200 0.357 0.000 2.077 79 E HA -0.248 4.098 4.350 -0.005 0.000 0.193 79 E C 1.873 178.484 176.600 0.020 0.000 0.989 79 E CA 1.487 57.983 56.400 0.159 0.000 0.800 79 E CB -0.056 29.763 29.700 0.200 0.000 0.746 79 E HN 0.589 nan 8.360 nan 0.000 0.452 80 E N -0.024 120.200 120.200 0.040 0.000 2.110 80 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 80 E C 2.009 178.588 176.600 -0.035 0.000 0.988 80 E CA 0.884 57.271 56.400 -0.021 0.000 0.804 80 E CB -0.118 29.579 29.700 -0.005 0.000 0.745 80 E HN 0.323 nan 8.360 nan 0.000 0.458 81 A N 1.096 123.931 122.820 0.026 0.000 1.933 81 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 81 A C 1.963 179.578 177.584 0.053 0.000 1.175 81 A CA 1.044 53.108 52.037 0.044 0.000 0.628 81 A CB -0.628 18.427 19.000 0.092 0.000 0.814 81 A HN 0.337 nan 8.150 nan 0.000 0.444 82 F N 0.893 120.758 119.950 -0.141 0.000 2.102 82 F HA -0.137 4.387 4.527 -0.006 0.000 0.298 82 F C 2.260 177.867 175.800 -0.322 0.000 1.105 82 F CA 1.849 59.674 58.000 -0.293 0.000 1.239 82 F CB -0.625 37.926 39.000 -0.747 0.000 0.991 82 F HN 0.245 nan 8.300 nan 0.000 0.474 83 R N 0.348 120.467 120.500 -0.635 0.000 2.081 83 R HA -0.199 4.138 4.340 -0.005 0.000 0.235 83 R C 2.619 178.688 176.300 -0.386 0.000 1.131 83 R CA 1.713 57.418 56.100 -0.659 0.000 0.960 83 R CB -0.422 29.617 30.300 -0.435 0.000 0.856 83 R HN 0.367 nan 8.270 nan 0.000 0.436 84 R N 0.185 120.549 120.500 -0.228 0.000 2.066 84 R HA -0.165 4.172 4.340 -0.005 0.000 0.232 84 R C 1.973 178.205 176.300 -0.115 0.000 1.131 84 R CA 1.918 57.936 56.100 -0.136 0.000 0.955 84 R CB -0.191 30.064 30.300 -0.074 0.000 0.851 84 R HN 0.133 nan 8.270 nan 0.000 0.432 85 E N 0.316 120.462 120.200 -0.089 0.000 2.110 85 E HA -0.101 4.246 4.350 -0.005 0.000 0.193 85 E C 1.692 178.252 176.600 -0.067 0.000 0.988 85 E CA 1.594 57.973 56.400 -0.035 0.000 0.804 85 E CB -0.165 29.558 29.700 0.038 0.000 0.745 85 E HN 0.481 nan 8.360 nan 0.000 0.458 86 A N 0.575 123.290 122.820 -0.176 0.000 1.930 86 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 86 A C 2.221 179.712 177.584 -0.155 0.000 1.175 86 A CA 1.666 53.587 52.037 -0.193 0.000 0.627 86 A CB -0.500 18.236 19.000 -0.440 0.000 0.815 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 R N -0.068 120.327 120.500 -0.174 0.000 2.075 87 R HA -0.119 4.218 4.340 -0.005 0.000 0.232 87 R C 1.877 178.132 176.300 -0.074 0.000 1.126 87 R CA 1.697 57.722 56.100 -0.125 0.000 0.963 87 R CB -0.238 29.985 30.300 -0.128 0.000 0.858 87 R HN 0.663 nan 8.270 nan 0.000 0.435 88 E N -0.226 119.939 120.200 -0.057 0.000 2.158 88 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 88 E C 1.723 178.326 176.600 0.005 0.000 0.982 88 E CA 1.011 57.398 56.400 -0.023 0.000 0.823 88 E CB 0.180 29.872 29.700 -0.014 0.000 0.766 88 E HN 0.506 nan 8.360 nan 0.000 0.468 89 E N 0.130 120.339 120.200 0.014 0.000 2.201 89 E HA 0.067 4.413 4.350 -0.005 0.000 0.193 89 E C 1.626 178.274 176.600 0.079 0.000 0.957 89 E CA 0.423 56.860 56.400 0.061 0.000 0.858 89 E CB 0.449 30.193 29.700 0.074 0.000 0.816 89 E HN 0.179 nan 8.360 nan 0.000 0.475 90 L N 0.508 121.744 121.223 0.021 0.000 2.858 90 L HA 0.218 4.555 4.340 -0.005 0.000 0.251 90 L C -0.121 176.712 176.870 -0.060 0.000 1.149 90 L CA -0.246 54.584 54.840 -0.016 0.000 0.955 90 L CB 0.196 42.223 42.059 -0.053 0.000 1.289 90 L HN 0.014 nan 8.230 nan 0.000 0.542 91 N N 1.507 120.174 118.700 -0.055 0.000 2.725 91 N HA -0.136 4.601 4.740 -0.005 0.000 0.251 91 N C -0.448 175.015 175.510 -0.078 0.000 1.031 91 N CA 1.037 54.047 53.050 -0.067 0.000 0.720 91 N CB -1.136 37.310 38.487 -0.068 0.000 0.930 91 N HN 0.323 nan 8.380 nan 0.000 0.543 92 V N -2.699 117.159 119.914 -0.093 0.000 2.823 92 V HA 0.674 4.791 4.120 -0.005 0.000 0.312 92 V C -0.021 175.997 176.094 -0.126 0.000 1.072 92 V CA -0.908 61.335 62.300 -0.094 0.000 0.937 92 V CB 3.006 34.777 31.823 -0.086 0.000 1.013 92 V HN -0.074 nan 8.190 nan 0.000 0.430 93 E N 3.422 123.561 120.200 -0.101 0.000 2.073 93 E HA 0.360 4.706 4.350 -0.005 0.000 0.269 93 E C 1.092 177.627 176.600 -0.108 0.000 0.917 93 E CA -0.332 55.998 56.400 -0.117 0.000 0.757 93 E CB 1.619 31.279 29.700 -0.068 0.000 1.111 93 E HN 0.889 nan 8.360 nan 0.000 0.410 94 I N -0.983 119.448 120.570 -0.231 0.000 2.502 94 I HA -0.246 3.921 4.170 -0.005 0.000 0.258 94 I C 0.878 177.054 176.117 0.098 0.000 1.172 94 I CA 1.202 62.374 61.300 -0.213 0.000 1.430 94 I CB 0.046 37.566 38.000 -0.800 0.000 1.086 94 I HN 0.085 nan 8.210 nan 0.000 0.440 95 D N 2.004 122.441 120.400 0.061 0.000 2.264 95 D HA -0.012 4.625 4.640 -0.005 0.000 0.208 95 D C 2.014 178.385 176.300 0.118 0.000 0.966 95 D CA 1.462 55.549 54.000 0.145 0.000 0.864 95 D CB 0.239 41.084 40.800 0.074 0.000 0.933 95 D HN 0.600 nan 8.370 nan 0.000 0.499 96 A N -0.040 122.826 122.820 0.077 0.000 2.379 96 A HA 0.340 4.657 4.320 -0.005 0.000 0.236 96 A C 0.625 178.259 177.584 0.084 0.000 1.272 96 A CA 0.013 52.087 52.037 0.062 0.000 0.886 96 A CB 0.128 19.144 19.000 0.028 0.000 0.962 96 A HN 0.086 nan 8.150 nan 0.000 0.504 97 L N -2.023 119.285 121.223 0.142 0.000 2.403 97 L HA 0.417 4.753 4.340 -0.005 0.000 0.253 97 L C 0.009 177.026 176.870 0.246 0.000 1.045 97 L CA -0.850 54.091 54.840 0.169 0.000 0.845 97 L CB 2.078 44.235 42.059 0.163 0.000 1.447 97 L HN 0.039 nan 8.230 nan 0.000 0.411 98 S N 1.911 117.733 115.700 0.203 0.000 2.499 98 S HA 0.541 5.007 4.470 -0.005 0.000 0.275 98 S C -1.160 173.631 174.600 0.319 0.000 1.257 98 S CA -0.455 57.846 58.200 0.168 0.000 1.050 98 S CB 0.236 63.502 63.200 0.111 0.000 0.937 98 S HN 0.537 nan 8.310 nan 0.000 0.490 99 W N 4.717 126.103 121.300 0.144 0.000 3.146 99 W HA 0.667 5.324 4.660 -0.006 0.000 0.319 99 W C -1.507 175.121 176.519 0.181 0.000 1.258 99 W CA -1.056 56.410 57.345 0.203 0.000 1.189 99 W CB 0.656 30.300 29.460 0.307 0.000 1.412 99 W HN 0.882 nan 8.180 nan 0.000 0.567 100 R N 0.751 121.506 120.500 0.424 0.000 2.690 100 R HA 0.537 4.874 4.340 -0.005 0.000 0.269 100 R C -3.265 173.266 176.300 0.385 0.000 1.037 100 R CA -1.688 54.521 56.100 0.182 0.000 0.877 100 R CB 1.769 32.063 30.300 -0.010 0.000 1.255 100 R HN 0.015 nan 8.270 nan 0.000 0.467 101 P HA 0.023 nan 4.420 nan 0.000 0.267 101 P C -0.256 177.002 177.300 -0.071 0.000 1.205 101 P CA -0.337 62.799 63.100 0.060 0.000 0.765 101 P CB 0.671 32.381 31.700 0.016 0.000 0.828 102 L N 3.762 124.875 121.223 -0.183 0.000 2.269 102 L HA 0.531 4.867 4.340 -0.005 0.000 0.200 102 L C 0.519 177.246 176.870 -0.238 0.000 1.069 102 L CA 1.151 55.900 54.840 -0.152 0.000 0.804 102 L CB -0.381 41.625 42.059 -0.089 0.000 0.987 102 L HN 0.465 nan 8.230 nan 0.000 0.468 103 A N -2.263 120.336 122.820 -0.367 0.000 2.566 103 A HA 0.708 5.025 4.320 -0.005 0.000 0.290 103 A C -1.117 176.016 177.584 -0.751 0.000 1.071 103 A CA -0.406 51.295 52.037 -0.559 0.000 0.658 103 A CB 0.588 19.194 19.000 -0.656 0.000 1.285 103 A HN -0.101 nan 8.150 nan 0.000 0.427 104 S N -0.224 114.941 115.700 -0.891 0.000 2.521 104 S HA 0.873 5.339 4.470 -0.005 0.000 0.295 104 S C -1.464 172.641 174.600 -0.826 0.000 1.098 104 S CA -0.180 57.601 58.200 -0.699 0.000 0.999 104 S CB 0.664 63.616 63.200 -0.414 0.000 1.034 104 S HN 0.497 nan 8.310 nan 0.000 0.483 105 F N 0.955 120.855 119.950 -0.083 0.000 2.576 105 F HA 0.667 5.192 4.527 -0.004 0.000 0.313 105 F C 0.380 176.156 175.800 -0.039 0.000 1.078 105 F CA -0.819 57.147 58.000 -0.057 0.000 0.921 105 F CB 1.964 40.917 39.000 -0.079 0.000 1.232 105 F HN 0.472 nan 8.300 nan 0.000 0.459 106 S N 1.846 117.622 115.700 0.127 0.000 2.482 106 S HA 0.539 5.006 4.470 -0.005 0.000 0.303 106 S C -2.321 172.101 174.600 -0.296 0.000 1.091 106 S CA -1.792 56.306 58.200 -0.170 0.000 1.057 106 S CB 1.789 65.028 63.200 0.065 0.000 1.031 106 S HN 0.299 nan 8.310 nan 0.000 0.485 107 P HA 0.089 nan 4.420 nan 0.000 0.230 107 P C 0.070 176.965 177.300 -0.675 0.000 1.158 107 P CA 0.827 63.551 63.100 -0.626 0.000 0.769 107 P CB -0.067 31.151 31.700 -0.805 0.000 0.807 108 F N -1.356 118.470 119.950 -0.208 0.000 2.695 108 F HA 0.246 4.770 4.527 -0.004 0.000 0.303 108 F C 1.816 177.590 175.800 -0.043 0.000 1.091 108 F CA 0.322 58.272 58.000 -0.082 0.000 1.300 108 F CB -0.090 38.894 39.000 -0.027 0.000 1.071 108 F HN -0.102 nan 8.300 nan 0.000 0.578 109 Q N -0.479 119.359 119.800 0.063 0.000 2.157 109 Q HA 0.182 4.519 4.340 -0.005 0.000 0.235 109 Q C 0.542 176.547 176.000 0.009 0.000 0.803 109 Q CA 0.271 56.111 55.803 0.062 0.000 0.967 109 Q CB 1.293 30.089 28.738 0.097 0.000 1.150 109 Q HN 0.367 nan 8.270 nan 0.000 0.482 110 T N -3.810 110.710 114.554 -0.057 0.000 2.696 110 T HA 0.272 4.619 4.350 -0.005 0.000 0.291 110 T C 0.449 175.059 174.700 -0.150 0.000 1.095 110 T CA -0.526 61.506 62.100 -0.112 0.000 1.026 110 T CB 1.539 70.297 68.868 -0.183 0.000 1.390 110 T HN -0.132 nan 8.240 nan 0.000 0.513 111 T N 0.697 115.152 114.554 -0.166 0.000 3.145 111 T HA 0.356 4.702 4.350 -0.005 0.000 0.255 111 T C 0.688 175.281 174.700 -0.179 0.000 1.039 111 T CA -0.345 61.661 62.100 -0.155 0.000 0.928 111 T CB -0.558 68.236 68.868 -0.124 0.000 1.029 111 T HN 0.390 nan 8.240 nan 0.000 0.554 112 L N 2.025 123.120 121.223 -0.213 0.000 2.452 112 L HA 0.192 4.529 4.340 -0.005 0.000 0.267 112 L C 2.049 178.811 176.870 -0.179 0.000 1.188 112 L CA -0.451 54.267 54.840 -0.204 0.000 0.821 112 L CB 0.622 42.546 42.059 -0.225 0.000 1.102 112 L HN 0.242 nan 8.230 nan 0.000 0.470 113 S N -0.508 115.107 115.700 -0.142 0.000 2.406 113 S HA 0.001 4.468 4.470 -0.005 0.000 0.228 113 S C 0.700 175.298 174.600 -0.003 0.000 1.020 113 S CA 0.305 58.456 58.200 -0.082 0.000 0.965 113 S CB 0.089 63.224 63.200 -0.108 0.000 0.798 113 S HN 0.614 nan 8.310 nan 0.000 0.488 114 S N -0.416 115.289 115.700 0.008 0.000 2.685 114 S HA 0.649 5.116 4.470 -0.005 0.000 0.282 114 S C -1.107 173.540 174.600 0.079 0.000 1.159 114 S CA -0.855 57.416 58.200 0.119 0.000 0.833 114 S CB 0.653 64.035 63.200 0.304 0.000 1.151 114 S HN 0.274 nan 8.310 nan 0.000 0.485 115 F N 2.452 122.526 119.950 0.205 0.000 2.484 115 F HA 0.520 5.044 4.527 -0.005 0.000 0.360 115 F C 0.608 176.561 175.800 0.255 0.000 1.101 115 F CA 0.239 58.376 58.000 0.229 0.000 1.251 115 F CB 0.423 39.591 39.000 0.280 0.000 1.132 115 F HN 0.443 nan 8.300 nan 0.000 0.570 116 M N 3.133 122.924 119.600 0.318 0.000 2.682 116 M HA 0.562 5.039 4.480 -0.005 0.000 0.272 116 M C -2.003 174.206 176.300 -0.152 0.000 1.232 116 M CA -0.764 54.651 55.300 0.193 0.000 0.849 116 M CB 2.040 34.748 32.600 0.180 0.000 1.695 116 M HN 0.484 nan 8.290 nan 0.000 0.481 117 C N 2.128 121.276 119.300 -0.254 0.000 2.441 117 C HA 0.909 5.366 4.460 -0.005 0.000 0.318 117 C C -0.844 173.869 174.990 -0.462 0.000 1.222 117 C CA -0.231 58.470 59.018 -0.529 0.000 1.474 117 C CB 1.450 28.771 27.740 -0.697 0.000 2.125 117 C HN 0.724 nan 8.230 nan 0.000 0.479 118 V N 6.500 126.087 119.914 -0.545 0.000 2.513 118 V HA 0.548 4.664 4.120 -0.005 0.000 0.299 118 V C -0.846 174.892 176.094 -0.594 0.000 1.035 118 V CA -0.344 61.734 62.300 -0.370 0.000 0.889 118 V CB 1.302 33.091 31.823 -0.058 0.000 0.988 118 V HN 0.868 nan 8.190 nan 0.000 0.440 119 Y N 1.439 121.590 120.300 -0.249 0.000 2.630 119 Y HA 0.657 5.204 4.550 -0.006 0.000 0.337 119 Y C 0.132 176.014 175.900 -0.030 0.000 1.051 119 Y CA -0.964 56.973 58.100 -0.273 0.000 1.121 119 Y CB 1.739 39.627 38.460 -0.953 0.000 1.299 119 Y HN 0.604 nan 8.280 nan 0.000 0.498 120 E N 1.405 121.782 120.200 0.295 0.000 2.234 120 E HA 0.517 4.864 4.350 -0.005 0.000 0.266 120 E C -2.149 174.703 176.600 0.421 0.000 0.877 120 E CA -0.869 55.748 56.400 0.362 0.000 0.758 120 E CB 1.657 31.545 29.700 0.314 0.000 1.170 120 E HN 0.531 nan 8.360 nan 0.000 0.415 121 L N 4.302 125.777 121.223 0.420 0.000 2.322 121 L HA 0.509 4.846 4.340 -0.005 0.000 0.281 121 L C -1.176 175.897 176.870 0.339 0.000 1.014 121 L CA -0.550 54.541 54.840 0.419 0.000 0.815 121 L CB 1.229 43.523 42.059 0.391 0.000 1.247 121 L HN 0.480 nan 8.230 nan 0.000 0.421 122 R N 3.295 123.969 120.500 0.291 0.000 2.294 122 R HA 0.746 5.083 4.340 -0.005 0.000 0.319 122 R C -0.840 175.578 176.300 0.196 0.000 0.984 122 R CA -0.484 55.754 56.100 0.230 0.000 0.861 122 R CB 1.181 31.586 30.300 0.176 0.000 1.104 122 R HN 0.669 nan 8.270 nan 0.000 0.451 123 S N 0.667 116.486 115.700 0.199 0.000 2.580 123 S HA 0.204 4.671 4.470 -0.005 0.000 0.281 123 S C -0.879 173.802 174.600 0.134 0.000 1.129 123 S CA -0.608 57.687 58.200 0.159 0.000 0.862 123 S CB 1.155 64.458 63.200 0.173 0.000 1.090 123 S HN 0.552 nan 8.310 nan 0.000 0.451 124 D N 1.436 121.855 120.400 0.031 0.000 2.379 124 D HA 0.279 4.916 4.640 -0.005 0.000 0.208 124 D C 0.696 176.978 176.300 -0.030 0.000 1.065 124 D CA 0.309 54.232 54.000 -0.128 0.000 0.848 124 D CB 0.861 41.579 40.800 -0.138 0.000 0.949 124 D HN 0.618 nan 8.370 nan 0.000 0.509 125 A N 0.798 123.681 122.820 0.105 0.000 2.354 125 A HA 0.408 4.724 4.320 -0.005 0.000 0.269 125 A C 0.400 178.130 177.584 0.243 0.000 1.109 125 A CA -0.107 52.009 52.037 0.132 0.000 0.800 125 A CB 0.555 19.592 19.000 0.061 0.000 1.045 125 A HN -0.102 nan 8.150 nan 0.000 0.489 126 T N 4.497 119.179 114.554 0.214 0.000 2.794 126 T HA 0.420 4.766 4.350 -0.005 0.000 0.296 126 T C -2.226 172.360 174.700 -0.190 0.000 0.949 126 T CA -0.293 61.846 62.100 0.064 0.000 1.101 126 T CB 0.355 69.362 68.868 0.232 0.000 0.905 126 T HN 0.497 nan 8.240 nan 0.000 0.516 127 P HA 0.182 nan 4.420 nan 0.000 0.269 127 P C -0.342 176.807 177.300 -0.252 0.000 1.209 127 P CA -0.505 62.318 63.100 -0.461 0.000 0.776 127 P CB 0.382 31.602 31.700 -0.800 0.000 0.876 128 I N 3.810 124.267 120.570 -0.188 0.000 2.243 128 I HA 0.124 4.290 4.170 -0.005 0.000 0.289 128 I C 0.399 176.384 176.117 -0.220 0.000 1.140 128 I CA -0.819 60.345 61.300 -0.228 0.000 1.289 128 I CB -1.838 36.058 38.000 -0.174 0.000 1.498 128 I HN 0.275 nan 8.210 nan 0.000 0.561 129 F N 2.278 122.196 119.950 -0.053 0.000 2.589 129 F HA 0.198 4.722 4.527 -0.004 0.000 0.352 129 F C 0.787 176.609 175.800 0.036 0.000 1.168 129 F CA -0.340 57.674 58.000 0.023 0.000 1.353 129 F CB 0.079 39.195 39.000 0.195 0.000 1.116 129 F HN 0.293 nan 8.300 nan 0.000 0.608 130 N N 3.291 122.146 118.700 0.259 0.000 2.411 130 N HA 0.219 4.956 4.740 -0.005 0.000 0.259 130 N C -1.976 173.704 175.510 0.284 0.000 1.103 130 N CA -2.037 51.107 53.050 0.157 0.000 0.954 130 N CB 1.287 39.835 38.487 0.102 0.000 1.085 130 N HN 0.317 nan 8.380 nan 0.000 0.485 131 P HA -0.118 nan 4.420 nan 0.000 0.221 131 P C 1.029 178.423 177.300 0.156 0.000 1.145 131 P CA 0.866 64.113 63.100 0.245 0.000 0.795 131 P CB 0.196 31.979 31.700 0.138 0.000 0.775 132 N N -0.575 118.193 118.700 0.114 0.000 2.520 132 N HA -0.127 4.610 4.740 -0.005 0.000 0.185 132 N C 0.265 175.822 175.510 0.078 0.000 1.068 132 N CA 1.209 54.307 53.050 0.079 0.000 0.911 132 N CB 0.102 38.624 38.487 0.059 0.000 0.961 132 N HN 0.106 nan 8.380 nan 0.000 0.446 133 D N -0.946 119.514 120.400 0.100 0.000 2.415 133 D HA 0.341 4.978 4.640 -0.005 0.000 0.269 133 D C -0.170 176.162 176.300 0.054 0.000 1.099 133 D CA 0.066 54.110 54.000 0.074 0.000 0.865 133 D CB 1.339 42.185 40.800 0.076 0.000 1.359 133 D HN 0.105 nan 8.370 nan 0.000 0.506 134 I N 0.756 121.382 120.570 0.093 0.000 2.545 134 I HA 0.198 4.365 4.170 -0.005 0.000 0.292 134 I C 0.617 176.682 176.117 -0.085 0.000 1.040 134 I CA -0.433 60.832 61.300 -0.058 0.000 1.068 134 I CB 2.359 40.276 38.000 -0.139 0.000 1.251 134 I HN -0.119 nan 8.210 nan 0.000 0.424 135 S N 2.543 118.114 115.700 -0.215 0.000 2.503 135 S HA 0.517 4.984 4.470 -0.005 0.000 0.215 135 S C 0.581 175.022 174.600 -0.265 0.000 1.003 135 S CA 0.213 58.356 58.200 -0.095 0.000 0.910 135 S CB 0.695 63.864 63.200 -0.050 0.000 0.790 135 S HN 0.948 nan 8.310 nan 0.000 0.514 136 G N -1.305 107.082 108.800 -0.688 0.000 2.342 136 G HA2 0.553 4.510 3.960 -0.005 0.000 0.297 136 G HA3 0.553 4.510 3.960 -0.005 0.000 0.297 136 G C -0.807 173.678 174.900 -0.692 0.000 1.313 136 G CA -0.187 44.540 45.100 -0.623 0.000 0.830 136 G HN 0.931 nan 8.290 nan 0.000 0.506 137 G N -1.133 107.377 108.800 -0.484 0.000 2.559 137 G HA2 0.833 4.790 3.960 -0.005 0.000 0.291 137 G HA3 0.833 4.790 3.960 -0.005 0.000 0.291 137 G C -1.341 173.201 174.900 -0.598 0.000 1.424 137 G CA 0.363 44.911 45.100 -0.920 0.000 0.786 137 G HN 1.356 nan 8.290 nan 0.000 0.485 138 E N -1.276 118.398 120.200 -0.875 0.000 2.401 138 E HA 0.384 4.730 4.350 -0.005 0.000 0.280 138 E C -1.902 174.439 176.600 -0.431 0.000 1.039 138 E CA -1.144 55.018 56.400 -0.397 0.000 0.814 138 E CB 1.341 30.939 29.700 -0.171 0.000 1.275 138 E HN 0.464 nan 8.360 nan 0.000 0.448 139 W N 1.803 123.126 121.300 0.037 0.000 2.322 139 W HA 0.555 5.212 4.660 -0.006 0.000 0.307 139 W C -0.582 175.949 176.519 0.019 0.000 1.220 139 W CA -0.429 56.965 57.345 0.082 0.000 1.210 139 W CB 1.041 30.589 29.460 0.146 0.000 1.223 139 W HN 0.379 nan 8.180 nan 0.000 0.511 140 L N 3.825 125.161 121.223 0.189 0.000 2.455 140 L HA 0.511 4.848 4.340 -0.005 0.000 0.264 140 L C 0.358 177.245 176.870 0.028 0.000 0.968 140 L CA -0.494 54.407 54.840 0.102 0.000 0.827 140 L CB 1.792 43.863 42.059 0.020 0.000 1.317 140 L HN 0.445 nan 8.230 nan 0.000 0.407 141 T N 1.473 116.004 114.554 -0.038 0.000 2.860 141 T HA 0.352 4.699 4.350 -0.005 0.000 0.299 141 T C -2.051 172.525 174.700 -0.208 0.000 1.045 141 T CA -1.134 60.853 62.100 -0.188 0.000 1.071 141 T CB 0.850 69.489 68.868 -0.382 0.000 0.985 141 T HN 0.528 nan 8.240 nan 0.000 0.537 142 P HA -0.143 nan 4.420 nan 0.000 0.215 142 P C 1.561 178.770 177.300 -0.152 0.000 1.153 142 P CA 1.456 64.391 63.100 -0.274 0.000 0.853 142 P CB -0.010 31.481 31.700 -0.348 0.000 0.788 143 E N -0.919 119.188 120.200 -0.154 0.000 2.051 143 E HA -0.251 4.096 4.350 -0.005 0.000 0.192 143 E C 1.776 178.394 176.600 0.031 0.000 0.991 143 E CA 1.284 57.638 56.400 -0.077 0.000 0.799 143 E CB -1.338 28.298 29.700 -0.106 0.000 0.748 143 E HN 0.425 nan 8.360 nan 0.000 0.449 144 H N 0.105 119.145 119.070 -0.050 0.000 2.387 144 H HA -0.075 4.479 4.556 -0.004 0.000 0.299 144 H C 2.245 177.543 175.328 -0.051 0.000 1.090 144 H CA 0.777 56.800 56.048 -0.042 0.000 1.332 144 H CB 0.072 29.814 29.762 -0.032 0.000 1.386 144 H HN 0.124 nan 8.280 nan 0.000 0.516 145 L N 1.124 122.379 121.223 0.053 0.000 1.994 145 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 145 L C 2.038 178.899 176.870 -0.014 0.000 1.071 145 L CA 1.428 56.264 54.840 -0.008 0.000 0.745 145 L CB -0.743 41.283 42.059 -0.054 0.000 0.892 145 L HN 0.235 nan 8.230 nan 0.000 0.431 146 L N -0.461 120.750 121.223 -0.020 0.000 2.079 146 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 146 L C 2.667 179.533 176.870 -0.008 0.000 1.081 146 L CA 1.253 56.081 54.840 -0.020 0.000 0.752 146 L CB -0.923 41.122 42.059 -0.024 0.000 0.896 146 L HN 0.434 nan 8.230 nan 0.000 0.433 147 A N -0.021 122.806 122.820 0.012 0.000 1.902 147 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 147 A C 2.376 179.956 177.584 -0.007 0.000 1.181 147 A CA 1.380 53.422 52.037 0.009 0.000 0.623 147 A CB -0.439 18.577 19.000 0.027 0.000 0.818 147 A HN 0.321 nan 8.150 nan 0.000 0.443 148 R N -0.565 119.930 120.500 -0.009 0.000 2.081 148 R HA -0.064 4.273 4.340 -0.005 0.000 0.235 148 R C 1.984 178.272 176.300 -0.021 0.000 1.131 148 R CA 1.584 57.672 56.100 -0.021 0.000 0.960 148 R CB -0.501 29.783 30.300 -0.027 0.000 0.856 148 R HN 0.585 nan 8.270 nan 0.000 0.436 149 I N 0.508 121.065 120.570 -0.022 0.000 2.179 149 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 149 I C 2.616 178.722 176.117 -0.017 0.000 1.088 149 I CA 1.225 62.511 61.300 -0.023 0.000 1.357 149 I CB -0.452 37.528 38.000 -0.033 0.000 1.051 149 I HN 0.175 nan 8.210 nan 0.000 0.409 150 A N 0.774 123.584 122.820 -0.016 0.000 1.978 150 A HA -0.149 4.168 4.320 -0.005 0.000 0.220 150 A C 2.440 180.016 177.584 -0.012 0.000 1.170 150 A CA 1.805 53.833 52.037 -0.014 0.000 0.636 150 A CB -0.723 18.270 19.000 -0.012 0.000 0.810 150 A HN 0.450 nan 8.150 nan 0.000 0.448 151 A N -2.011 120.801 122.820 -0.013 0.000 2.168 151 A HA 0.371 4.688 4.320 -0.005 0.000 0.215 151 A C 1.824 179.401 177.584 -0.012 0.000 1.152 151 A CA 1.421 53.450 52.037 -0.014 0.000 0.716 151 A CB -0.798 18.191 19.000 -0.019 0.000 0.794 151 A HN 1.915 nan 8.150 nan 0.000 0.465 152 G N -0.995 107.799 108.800 -0.009 0.000 2.148 152 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.203 152 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.203 152 G C -0.223 174.675 174.900 -0.003 0.000 0.993 152 G CA 0.096 45.193 45.100 -0.004 0.000 0.661 152 G HN 0.569 nan 8.290 nan 0.000 0.518 153 E N 0.477 120.672 120.200 -0.009 0.000 2.354 153 E HA 0.515 4.862 4.350 -0.005 0.000 0.269 153 E C 0.934 177.535 176.600 0.001 0.000 1.036 153 E CA 0.038 56.432 56.400 -0.011 0.000 0.876 153 E CB 1.092 30.778 29.700 -0.023 0.000 1.009 153 E HN 0.687 nan 8.360 nan 0.000 0.416 154 A N 2.092 124.919 122.820 0.012 0.000 2.548 154 A HA 0.363 4.680 4.320 -0.005 0.000 0.247 154 A C -0.185 177.417 177.584 0.030 0.000 1.067 154 A CA 0.508 52.574 52.037 0.049 0.000 0.757 154 A CB -0.006 19.026 19.000 0.053 0.000 0.996 154 A HN 0.569 nan 8.150 nan 0.000 0.504 155 A N 2.998 125.841 122.820 0.039 0.000 2.520 155 A HA 0.631 4.947 4.320 -0.005 0.000 0.298 155 A C -0.127 177.294 177.584 -0.271 0.000 1.051 155 A CA -0.734 51.259 52.037 -0.075 0.000 0.690 155 A CB 0.832 19.778 19.000 -0.089 0.000 1.281 155 A HN 0.896 nan 8.150 nan 0.000 0.402 156 K N 0.697 120.864 120.400 -0.389 0.000 2.380 156 K HA 0.264 4.581 4.320 -0.005 0.000 0.267 156 K C 1.597 177.699 176.600 -0.829 0.000 0.990 156 K CA 0.873 56.666 56.287 -0.823 0.000 0.946 156 K CB 0.515 32.742 32.500 -0.456 0.000 0.937 156 K HN 0.855 nan 8.250 nan 0.000 0.491 157 G N 2.541 110.675 108.800 -1.110 0.000 2.553 157 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.218 157 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.218 157 G C 0.736 175.435 174.900 -0.336 0.000 1.195 157 G CA 1.183 45.927 45.100 -0.594 0.000 0.779 157 G HN 0.794 nan 8.290 nan 0.000 0.577 158 D N 0.019 120.238 120.400 -0.302 0.000 2.363 158 D HA 0.012 4.649 4.640 -0.005 0.000 0.220 158 D C 2.340 178.548 176.300 -0.152 0.000 0.994 158 D CA -0.039 53.834 54.000 -0.211 0.000 0.890 158 D CB 0.116 40.797 40.800 -0.198 0.000 0.906 158 D HN 0.194 nan 8.370 nan 0.000 0.530 159 L N 1.787 122.916 121.223 -0.157 0.000 1.971 159 L HA -0.236 4.101 4.340 -0.005 0.000 0.215 159 L C 2.270 179.129 176.870 -0.018 0.000 1.072 159 L CA 2.027 56.833 54.840 -0.057 0.000 0.758 159 L CB -0.883 41.127 42.059 -0.083 0.000 0.889 159 L HN -0.002 nan 8.230 nan 0.000 0.433 160 A N -1.069 121.711 122.820 -0.067 0.000 1.883 160 A HA -0.305 4.012 4.320 -0.005 0.000 0.217 160 A C 2.341 179.890 177.584 -0.057 0.000 1.186 160 A CA 1.986 53.991 52.037 -0.054 0.000 0.624 160 A CB -0.862 18.099 19.000 -0.066 0.000 0.822 160 A HN 0.634 nan 8.150 nan 0.000 0.444 161 E N -0.360 119.785 120.200 -0.093 0.000 2.110 161 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 161 E C 1.953 178.472 176.600 -0.135 0.000 0.988 161 E CA 0.958 57.280 56.400 -0.131 0.000 0.804 161 E CB -0.205 29.386 29.700 -0.182 0.000 0.745 161 E HN 0.632 nan 8.360 nan 0.000 0.458 162 L N 0.053 121.234 121.223 -0.070 0.000 2.017 162 L HA -0.204 4.132 4.340 -0.005 0.000 0.208 162 L C 2.481 179.436 176.870 0.143 0.000 1.073 162 L CA 0.983 55.852 54.840 0.047 0.000 0.745 162 L CB -0.313 41.874 42.059 0.213 0.000 0.894 162 L HN 0.129 nan 8.230 nan 0.000 0.432 163 V N -0.526 119.462 119.914 0.122 0.000 2.427 163 V HA -0.231 3.885 4.120 -0.005 0.000 0.248 163 V C 2.577 178.705 176.094 0.057 0.000 1.051 163 V CA 1.550 63.886 62.300 0.060 0.000 1.048 163 V CB -0.615 31.177 31.823 -0.052 0.000 0.666 163 V HN 0.390 nan 8.190 nan 0.000 0.456 164 R N 0.781 121.283 120.500 0.002 0.000 2.096 164 R HA -0.095 4.242 4.340 -0.005 0.000 0.235 164 R C 2.290 178.577 176.300 -0.021 0.000 1.127 164 R CA 1.717 57.807 56.100 -0.018 0.000 0.968 164 R CB -0.349 29.923 30.300 -0.047 0.000 0.861 164 R HN 0.449 nan 8.270 nan 0.000 0.440 165 R N -1.810 118.662 120.500 -0.046 0.000 2.173 165 R HA 0.109 4.446 4.340 -0.005 0.000 0.208 165 R C 2.001 178.327 176.300 0.044 0.000 1.035 165 R CA 0.957 57.040 56.100 -0.028 0.000 1.004 165 R CB 0.045 30.239 30.300 -0.177 0.000 0.917 165 R HN 0.224 nan 8.270 nan 0.000 0.462 166 C N -0.824 118.483 119.300 0.012 0.000 2.590 166 C HA 0.170 4.627 4.460 -0.005 0.000 0.272 166 C C 0.085 174.771 174.990 -0.508 0.000 1.338 166 C CA -0.143 58.767 59.018 -0.181 0.000 1.746 166 C CB -0.311 27.321 27.740 -0.180 0.000 2.020 166 C HN 0.264 nan 8.230 nan 0.000 0.531 167 Y N 0.529 120.793 120.300 -0.061 0.000 2.327 167 Y HA 0.589 5.136 4.550 -0.005 0.000 0.325 167 Y C 0.244 176.107 175.900 -0.062 0.000 0.999 167 Y CA -0.670 57.382 58.100 -0.080 0.000 1.195 167 Y CB 0.501 38.871 38.460 -0.149 0.000 1.132 167 Y HN 0.091 nan 8.280 nan 0.000 0.455 168 R N 0.000 120.537 120.500 0.062 0.000 2.786 168 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 168 R CA 0.000 56.119 56.100 0.032 0.000 0.921 168 R CB 0.000 30.320 30.300 0.033 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535