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 1aqt_1_A DATA FIRST_RESID 2 DATA SEQUENCE STYHLDVVSA EQQMFSGLVE KIQVTGSEGE LGIYPGHAPL LTAIKPGMIR DATA SEQUENCE IVKQHGHEEF IYLSGGILEV QPGNVTVLAD TAIRGQDLDE ARAMEAKRKA DATA SEQUENCE EEHISSSHGD VDYAQASAEL AKAIAQLRVI ELTKK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.660 174.600 0.099 0.000 1.055 2 S CA 0.000 58.257 58.200 0.096 0.000 1.107 2 S CB 0.000 63.240 63.200 0.066 0.000 0.593 3 T N 1.487 116.109 114.554 0.113 0.000 2.840 3 T HA 0.672 5.023 4.350 0.002 0.000 0.317 3 T C -2.332 172.460 174.700 0.153 0.000 1.401 3 T CA -0.570 61.571 62.100 0.067 0.000 1.028 3 T CB 1.742 70.619 68.868 0.015 0.000 1.317 3 T HN 0.602 nan 8.240 nan 0.000 0.495 4 Y N -0.367 119.966 120.300 0.055 0.000 2.615 4 Y HA 0.681 5.232 4.550 0.001 0.000 0.341 4 Y C -0.656 175.299 175.900 0.092 0.000 1.089 4 Y CA -1.287 56.857 58.100 0.074 0.000 1.049 4 Y CB 0.971 39.466 38.460 0.058 0.000 1.296 4 Y HN 0.655 nan 8.280 nan 0.000 0.470 5 H N 2.348 121.528 119.070 0.184 0.000 2.580 5 H HA 0.503 5.060 4.556 0.002 0.000 0.322 5 H C -1.664 173.771 175.328 0.178 0.000 1.082 5 H CA -0.273 55.839 56.048 0.107 0.000 1.383 5 H CB 1.753 31.570 29.762 0.091 0.000 1.450 5 H HN 0.772 nan 8.280 nan 0.000 0.505 6 L N 5.587 126.589 121.223 -0.369 0.000 2.385 6 L HA 0.314 4.655 4.340 0.002 0.000 0.273 6 L C -1.164 175.645 176.870 -0.103 0.000 0.990 6 L CA -0.458 54.320 54.840 -0.105 0.000 0.821 6 L CB 1.865 43.866 42.059 -0.097 0.000 1.279 6 L HN 0.577 nan 8.230 nan 0.000 0.412 7 D N 4.348 124.772 120.400 0.040 0.000 2.471 7 D HA 0.381 5.022 4.640 0.002 0.000 0.245 7 D C -1.144 175.207 176.300 0.084 0.000 1.116 7 D CA -0.017 54.036 54.000 0.088 0.000 0.853 7 D CB 2.401 43.274 40.800 0.122 0.000 1.123 7 D HN 0.276 nan 8.370 nan 0.000 0.540 8 V N 3.427 123.410 119.914 0.114 0.000 2.334 8 V HA 0.405 4.526 4.120 0.002 0.000 0.281 8 V C 0.339 176.469 176.094 0.060 0.000 1.016 8 V CA -0.655 61.685 62.300 0.066 0.000 0.832 8 V CB 1.364 33.221 31.823 0.056 0.000 0.999 8 V HN 0.370 nan 8.190 nan 0.000 0.439 9 V N 2.365 122.300 119.914 0.035 0.000 3.040 9 V HA 1.016 5.137 4.120 0.002 0.000 0.312 9 V C -0.192 175.910 176.094 0.013 0.000 1.115 9 V CA -0.456 61.860 62.300 0.027 0.000 0.998 9 V CB 2.029 33.869 31.823 0.028 0.000 1.042 9 V HN 0.814 nan 8.190 nan 0.000 0.433 10 S N 1.598 117.305 115.700 0.012 0.000 2.810 10 S HA 0.846 5.316 4.470 0.002 0.000 0.315 10 S C 1.146 175.751 174.600 0.007 0.000 1.138 10 S CA -0.196 58.007 58.200 0.005 0.000 0.889 10 S CB 1.386 64.589 63.200 0.006 0.000 1.236 10 S HN 2.015 nan 8.310 nan 0.000 0.548 11 A N 0.086 122.909 122.820 0.005 0.000 2.024 11 A HA 0.014 4.335 4.320 0.002 0.000 0.220 11 A C 1.579 179.167 177.584 0.007 0.000 1.164 11 A CA 1.852 53.892 52.037 0.005 0.000 0.643 11 A CB -0.860 18.142 19.000 0.004 0.000 0.806 11 A HN 0.838 nan 8.150 nan 0.000 0.451 12 E N -1.412 118.794 120.200 0.008 0.000 2.421 12 E HA 0.166 4.517 4.350 0.002 0.000 0.209 12 E C 0.386 176.992 176.600 0.010 0.000 0.871 12 E CA 0.259 56.664 56.400 0.009 0.000 1.064 12 E CB 0.347 30.052 29.700 0.009 0.000 1.075 12 E HN 0.729 nan 8.360 nan 0.000 0.513 13 Q N 0.133 119.941 119.800 0.013 0.000 2.458 13 Q HA 0.443 4.784 4.340 0.002 0.000 0.282 13 Q C -0.905 175.106 176.000 0.018 0.000 1.106 13 Q CA -0.731 55.081 55.803 0.014 0.000 0.814 13 Q CB 2.125 30.874 28.738 0.019 0.000 1.425 13 Q HN -0.112 nan 8.270 nan 0.000 0.437 14 Q N 1.829 121.639 119.800 0.017 0.000 2.571 14 Q HA 0.194 4.535 4.340 0.002 0.000 0.243 14 Q C 0.145 176.163 176.000 0.029 0.000 1.055 14 Q CA -0.246 55.569 55.803 0.021 0.000 0.815 14 Q CB 0.600 29.343 28.738 0.008 0.000 1.151 14 Q HN 0.727 nan 8.270 nan 0.000 0.519 15 M N 2.030 121.662 119.600 0.054 0.000 2.149 15 M HA -0.023 4.458 4.480 0.002 0.000 0.261 15 M C 0.221 176.613 176.300 0.153 0.000 1.064 15 M CA 1.424 56.774 55.300 0.083 0.000 1.102 15 M CB -0.590 32.058 32.600 0.080 0.000 1.369 15 M HN 0.498 nan 8.290 nan 0.000 0.408 16 F N -1.237 118.688 119.950 -0.042 0.000 2.678 16 F HA 0.466 4.994 4.527 0.001 0.000 0.308 16 F C -1.115 174.639 175.800 -0.077 0.000 1.118 16 F CA -0.954 57.007 58.000 -0.065 0.000 0.959 16 F CB 1.779 40.726 39.000 -0.088 0.000 1.305 16 F HN -0.204 nan 8.300 nan 0.000 0.443 17 S N 3.142 118.436 115.700 -0.677 0.000 2.392 17 S HA 0.688 5.159 4.470 0.002 0.000 0.246 17 S C -0.837 173.410 174.600 -0.588 0.000 0.999 17 S CA 0.319 58.289 58.200 -0.383 0.000 1.059 17 S CB 0.333 63.454 63.200 -0.132 0.000 1.194 17 S HN 1.733 nan 8.310 nan 0.000 0.421 18 G N 2.671 111.140 108.800 -0.552 0.000 2.317 18 G HA2 0.330 4.291 3.960 0.002 0.000 0.293 18 G HA3 0.330 4.291 3.960 0.002 0.000 0.293 18 G C -1.977 172.835 174.900 -0.146 0.000 1.287 18 G CA -0.894 44.017 45.100 -0.316 0.000 0.850 18 G HN 0.734 nan 8.290 nan 0.000 0.515 19 L N 0.842 122.046 121.223 -0.033 0.000 2.331 19 L HA 0.622 4.963 4.340 0.002 0.000 0.278 19 L C 0.631 177.447 176.870 -0.090 0.000 1.106 19 L CA -0.802 54.004 54.840 -0.056 0.000 0.824 19 L CB 1.060 43.107 42.059 -0.020 0.000 1.142 19 L HN 0.661 nan 8.230 nan 0.000 0.443 20 V N -0.134 119.602 119.914 -0.297 0.000 3.102 20 V HA 0.443 4.564 4.120 0.002 0.000 0.312 20 V C 0.250 176.094 176.094 -0.418 0.000 1.135 20 V CA -0.680 61.406 62.300 -0.356 0.000 1.022 20 V CB 2.022 33.550 31.823 -0.492 0.000 1.056 20 V HN 0.783 nan 8.190 nan 0.000 0.436 21 E N 1.231 121.278 120.200 -0.256 0.000 2.216 21 E HA 0.208 4.559 4.350 0.002 0.000 0.192 21 E C 0.100 176.649 176.600 -0.084 0.000 0.973 21 E CA 0.722 57.052 56.400 -0.116 0.000 0.851 21 E CB 0.334 30.011 29.700 -0.038 0.000 0.804 21 E HN 0.806 nan 8.360 nan 0.000 0.477 22 K N 0.233 120.511 120.400 -0.204 0.000 2.658 22 K HA 0.493 4.814 4.320 0.002 0.000 0.293 22 K C -1.405 175.046 176.600 -0.249 0.000 1.026 22 K CA -0.861 55.276 56.287 -0.250 0.000 0.871 22 K CB 1.205 33.360 32.500 -0.575 0.000 1.524 22 K HN 0.049 nan 8.250 nan 0.000 0.400 23 I N -2.614 117.818 120.570 -0.230 0.000 3.006 23 I HA 0.441 4.612 4.170 0.002 0.000 0.306 23 I C -1.795 174.208 176.117 -0.190 0.000 1.250 23 I CA -0.951 60.223 61.300 -0.210 0.000 0.996 23 I CB 2.687 40.592 38.000 -0.159 0.000 1.261 23 I HN 0.650 nan 8.210 nan 0.000 0.442 24 Q N 3.433 123.139 119.800 -0.156 0.000 2.310 24 Q HA 0.665 5.005 4.340 0.002 0.000 0.270 24 Q C -0.851 175.101 176.000 -0.079 0.000 1.025 24 Q CA -0.868 54.876 55.803 -0.097 0.000 0.772 24 Q CB 3.081 31.784 28.738 -0.058 0.000 1.253 24 Q HN 0.687 nan 8.270 nan 0.000 0.450 25 V N -0.835 119.039 119.914 -0.067 0.000 3.166 25 V HA 0.672 4.793 4.120 0.002 0.000 0.317 25 V C -0.116 175.959 176.094 -0.033 0.000 1.136 25 V CA -0.718 61.548 62.300 -0.058 0.000 1.035 25 V CB 2.130 33.910 31.823 -0.072 0.000 1.110 25 V HN 0.665 nan 8.190 nan 0.000 0.450 26 T N 2.349 116.885 114.554 -0.030 0.000 3.400 26 T HA 0.538 4.889 4.350 0.002 0.000 0.364 26 T C 0.608 175.294 174.700 -0.023 0.000 1.636 26 T CA 0.329 62.419 62.100 -0.016 0.000 1.211 26 T CB -0.282 68.580 68.868 -0.010 0.000 1.180 26 T HN 1.252 nan 8.240 nan 0.000 0.730 27 G N 0.828 109.616 108.800 -0.021 0.000 2.712 27 G HA2 0.157 4.118 3.960 0.002 0.000 0.258 27 G HA3 0.157 4.118 3.960 0.002 0.000 0.258 27 G C 1.308 176.201 174.900 -0.012 0.000 1.241 27 G CA -0.394 44.694 45.100 -0.021 0.000 0.923 27 G HN 0.477 nan 8.290 nan 0.000 0.548 28 S N -0.919 114.774 115.700 -0.010 0.000 2.383 28 S HA -0.092 4.379 4.470 0.002 0.000 0.227 28 S C 2.114 176.715 174.600 0.002 0.000 1.026 28 S CA 1.955 60.152 58.200 -0.005 0.000 0.981 28 S CB -0.215 62.982 63.200 -0.005 0.000 0.818 28 S HN 0.618 nan 8.310 nan 0.000 0.472 29 E N -0.058 120.145 120.200 0.005 0.000 2.442 29 E HA 0.398 4.749 4.350 0.002 0.000 0.195 29 E C 0.904 177.512 176.600 0.013 0.000 1.030 29 E CA 0.327 56.733 56.400 0.011 0.000 0.869 29 E CB 0.482 30.191 29.700 0.014 0.000 0.857 29 E HN 0.522 nan 8.360 nan 0.000 0.505 30 G N 1.001 109.808 108.800 0.011 0.000 2.357 30 G HA2 -0.115 3.846 3.960 0.002 0.000 0.289 30 G HA3 -0.115 3.846 3.960 0.002 0.000 0.289 30 G C -1.515 173.393 174.900 0.014 0.000 1.302 30 G CA -0.851 44.258 45.100 0.015 0.000 0.936 30 G HN 0.102 nan 8.290 nan 0.000 0.513 31 E N -0.380 119.831 120.200 0.019 0.000 2.417 31 E HA 0.375 4.726 4.350 0.002 0.000 0.261 31 E C -0.337 176.276 176.600 0.022 0.000 1.000 31 E CA -0.099 56.312 56.400 0.019 0.000 0.919 31 E CB 0.328 30.044 29.700 0.027 0.000 0.955 31 E HN 0.472 nan 8.360 nan 0.000 0.455 32 L N 4.000 125.228 121.223 0.007 0.000 2.334 32 L HA 0.571 4.912 4.340 0.002 0.000 0.276 32 L C 0.165 177.032 176.870 -0.003 0.000 1.014 32 L CA -0.678 54.167 54.840 0.008 0.000 0.815 32 L CB 1.885 43.930 42.059 -0.023 0.000 1.268 32 L HN 0.736 nan 8.230 nan 0.000 0.428 33 G N 4.055 112.881 108.800 0.043 0.000 2.502 33 G HA2 0.628 4.589 3.960 0.002 0.000 0.311 33 G HA3 0.628 4.589 3.960 0.002 0.000 0.311 33 G C -1.119 173.803 174.900 0.036 0.000 1.270 33 G CA -0.279 44.841 45.100 0.032 0.000 0.948 33 G HN 0.348 nan 8.290 nan 0.000 0.487 34 I N 2.301 122.781 120.570 -0.150 0.000 2.362 34 I HA 0.406 4.577 4.170 0.002 0.000 0.289 34 I C -0.674 175.337 176.117 -0.177 0.000 0.994 34 I CA -0.505 60.688 61.300 -0.179 0.000 1.158 34 I CB 1.041 38.839 38.000 -0.337 0.000 1.315 34 I HN 0.424 nan 8.210 nan 0.000 0.451 35 Y N 6.149 126.485 120.300 0.059 0.000 2.602 35 Y HA 0.571 5.121 4.550 0.001 0.000 0.330 35 Y C -2.158 173.758 175.900 0.028 0.000 1.114 35 Y CA -2.574 55.599 58.100 0.121 0.000 1.182 35 Y CB 0.729 39.255 38.460 0.111 0.000 1.305 35 Y HN 0.376 nan 8.280 nan 0.000 0.502 36 P HA 0.126 nan 4.420 nan 0.000 0.268 36 P C 0.341 177.722 177.300 0.135 0.000 1.204 36 P CA 1.451 64.705 63.100 0.257 0.000 0.768 36 P CB 0.444 32.325 31.700 0.301 0.000 0.842 37 G N 0.889 109.728 108.800 0.066 0.000 2.162 37 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 37 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 37 G C 0.388 175.312 174.900 0.041 0.000 0.976 37 G CA -0.187 44.941 45.100 0.047 0.000 0.655 37 G HN 0.764 nan 8.290 nan 0.000 0.533 38 H N 1.077 120.112 119.070 -0.059 0.000 2.871 38 H HA 0.544 5.101 4.556 0.001 0.000 0.355 38 H C 0.905 176.199 175.328 -0.056 0.000 1.092 38 H CA 0.671 56.688 56.048 -0.053 0.000 1.420 38 H CB 0.977 30.688 29.762 -0.086 0.000 1.400 38 H HN 0.600 nan 8.280 nan 0.000 0.604 39 A N 5.870 128.666 122.820 -0.041 0.000 2.425 39 A HA 0.285 4.606 4.320 0.002 0.000 0.249 39 A C -2.099 175.588 177.584 0.173 0.000 1.084 39 A CA -1.274 50.785 52.037 0.037 0.000 0.781 39 A CB -0.334 18.626 19.000 -0.067 0.000 1.019 39 A HN 0.594 nan 8.150 nan 0.000 0.490 40 P HA 0.230 nan 4.420 nan 0.000 0.264 40 P C -0.767 176.570 177.300 0.062 0.000 1.179 40 P CA 0.464 63.596 63.100 0.054 0.000 0.763 40 P CB 0.303 32.019 31.700 0.026 0.000 0.806 41 L N 3.318 124.558 121.223 0.029 0.000 2.518 41 L HA 0.597 4.938 4.340 0.002 0.000 0.257 41 L C -2.024 174.840 176.870 -0.009 0.000 0.980 41 L CA -0.578 54.272 54.840 0.017 0.000 0.837 41 L CB 1.961 44.029 42.059 0.016 0.000 1.410 41 L HN 0.215 nan 8.230 nan 0.000 0.410 42 L N 3.142 124.361 121.223 -0.006 0.000 2.518 42 L HA 0.590 4.931 4.340 0.002 0.000 0.262 42 L C -1.042 175.821 176.870 -0.012 0.000 0.982 42 L CA 0.060 54.894 54.840 -0.011 0.000 0.873 42 L CB 1.774 43.831 42.059 -0.004 0.000 1.198 42 L HN 0.817 nan 8.230 nan 0.000 0.427 43 T N 2.013 116.555 114.554 -0.020 0.000 2.883 43 T HA 0.782 5.132 4.350 0.002 0.000 0.296 43 T C -0.754 173.933 174.700 -0.022 0.000 1.117 43 T CA -0.180 61.909 62.100 -0.018 0.000 1.006 43 T CB 1.857 70.713 68.868 -0.019 0.000 1.191 43 T HN 0.558 nan 8.240 nan 0.000 0.508 44 A N 2.731 125.540 122.820 -0.019 0.000 2.310 44 A HA 0.761 5.082 4.320 0.002 0.000 0.299 44 A C -0.291 177.277 177.584 -0.028 0.000 1.147 44 A CA -0.572 51.453 52.037 -0.022 0.000 0.818 44 A CB 0.038 19.028 19.000 -0.016 0.000 1.096 44 A HN 0.797 nan 8.150 nan 0.000 0.495 45 I N 2.379 122.927 120.570 -0.037 0.000 2.359 45 I HA 0.256 4.427 4.170 0.002 0.000 0.294 45 I C 0.133 176.223 176.117 -0.046 0.000 0.987 45 I CA -0.747 60.526 61.300 -0.046 0.000 1.225 45 I CB 1.461 39.423 38.000 -0.062 0.000 1.366 45 I HN 0.504 nan 8.210 nan 0.000 0.466 46 K N 6.875 127.252 120.400 -0.038 0.000 2.144 46 K HA 0.375 4.696 4.320 0.002 0.000 0.270 46 K C -2.327 174.244 176.600 -0.049 0.000 1.005 46 K CA -1.855 54.413 56.287 -0.032 0.000 0.932 46 K CB 0.745 33.236 32.500 -0.014 0.000 1.021 46 K HN 0.275 nan 8.250 nan 0.000 0.462 47 P HA -0.055 nan 4.420 nan 0.000 0.258 47 P C 0.031 177.318 177.300 -0.022 0.000 1.172 47 P CA 0.586 63.649 63.100 -0.063 0.000 0.762 47 P CB 0.479 32.184 31.700 0.008 0.000 0.764 48 G N 3.055 111.808 108.800 -0.079 0.000 3.019 48 G HA2 0.499 4.460 3.960 0.002 0.000 0.125 48 G HA3 0.499 4.460 3.960 0.002 0.000 0.125 48 G C -0.887 174.023 174.900 0.016 0.000 1.193 48 G CA -0.053 45.060 45.100 0.021 0.000 1.432 48 G HN 0.625 nan 8.290 nan 0.000 0.687 49 M N -0.826 118.778 119.600 0.007 0.000 2.895 49 M HA 0.764 5.245 4.480 0.002 0.000 0.271 49 M C -2.000 174.301 176.300 0.001 0.000 1.174 49 M CA -0.884 54.437 55.300 0.035 0.000 0.816 49 M CB 2.412 35.102 32.600 0.150 0.000 1.647 49 M HN 0.669 nan 8.290 nan 0.000 0.506 50 I N 1.329 121.889 120.570 -0.017 0.000 2.466 50 I HA 0.560 4.731 4.170 0.002 0.000 0.289 50 I C -1.248 174.780 176.117 -0.149 0.000 1.026 50 I CA -0.636 60.613 61.300 -0.085 0.000 1.078 50 I CB 1.572 39.499 38.000 -0.122 0.000 1.249 50 I HN 0.887 nan 8.210 nan 0.000 0.429 51 R N 8.449 128.825 120.500 -0.207 0.000 2.229 51 R HA 0.528 4.868 4.340 0.002 0.000 0.328 51 R C -1.432 174.614 176.300 -0.423 0.000 1.009 51 R CA -0.520 55.312 56.100 -0.446 0.000 0.864 51 R CB 0.924 31.016 30.300 -0.346 0.000 1.085 51 R HN 0.674 nan 8.270 nan 0.000 0.453 52 I N 5.319 125.578 120.570 -0.517 0.000 2.330 52 I HA 0.175 4.345 4.170 0.002 0.000 0.289 52 I C -0.265 175.607 176.117 -0.408 0.000 1.001 52 I CA -0.862 60.146 61.300 -0.487 0.000 1.193 52 I CB 1.969 39.586 38.000 -0.640 0.000 1.345 52 I HN 0.282 nan 8.210 nan 0.000 0.461 53 V N 7.506 127.224 119.914 -0.327 0.000 2.270 53 V HA 0.190 4.311 4.120 0.002 0.000 0.263 53 V C 0.391 176.362 176.094 -0.204 0.000 1.066 53 V CA -0.784 61.383 62.300 -0.222 0.000 0.857 53 V CB 0.066 31.785 31.823 -0.174 0.000 1.099 53 V HN 0.673 nan 8.190 nan 0.000 0.476 54 K N 2.620 122.931 120.400 -0.149 0.000 2.230 54 K HA 0.219 4.540 4.320 0.002 0.000 0.253 54 K C 0.453 177.000 176.600 -0.088 0.000 1.008 54 K CA -0.392 55.849 56.287 -0.076 0.000 0.910 54 K CB 0.709 33.239 32.500 0.049 0.000 0.994 54 K HN 0.623 nan 8.250 nan 0.000 0.495 55 Q N 0.959 120.704 119.800 -0.092 0.000 2.354 55 Q HA -0.178 4.163 4.340 0.002 0.000 0.310 55 Q C -0.656 175.277 176.000 -0.112 0.000 1.104 55 Q CA 0.759 56.506 55.803 -0.093 0.000 0.968 55 Q CB 0.152 28.811 28.738 -0.132 0.000 1.251 55 Q HN 0.681 nan 8.270 nan 0.000 0.411 56 H N 0.218 119.158 119.070 -0.216 0.000 3.270 56 H HA -0.142 4.416 4.556 0.002 0.000 0.215 56 H C 0.510 175.529 175.328 -0.515 0.000 1.133 56 H CA 1.213 57.047 56.048 -0.358 0.000 1.150 56 H CB -1.933 27.555 29.762 -0.457 0.000 1.166 56 H HN 1.018 nan 8.280 nan 0.000 0.315 57 G N 0.883 109.562 108.800 -0.201 0.000 2.314 57 G HA2 -0.283 3.678 3.960 0.002 0.000 0.292 57 G HA3 -0.283 3.678 3.960 0.002 0.000 0.292 57 G C -0.529 174.326 174.900 -0.075 0.000 1.059 57 G CA 0.511 45.533 45.100 -0.129 0.000 0.982 57 G HN 0.718 nan 8.290 nan 0.000 0.505 58 H N 0.055 119.137 119.070 0.020 0.000 2.469 58 H HA 0.523 5.080 4.556 0.001 0.000 0.342 58 H C 0.376 175.676 175.328 -0.046 0.000 1.115 58 H CA -0.705 55.349 56.048 0.010 0.000 1.204 58 H CB 1.381 31.158 29.762 0.025 0.000 1.492 58 H HN 0.568 nan 8.280 nan 0.000 0.499 59 E N 1.301 121.554 120.200 0.088 0.000 2.227 59 E HA 0.415 4.766 4.350 0.002 0.000 0.268 59 E C -0.460 176.080 176.600 -0.100 0.000 0.990 59 E CA -0.708 55.639 56.400 -0.088 0.000 0.856 59 E CB 2.211 31.845 29.700 -0.110 0.000 1.159 59 E HN 0.503 nan 8.360 nan 0.000 0.401 60 E N 1.772 121.783 120.200 -0.315 0.000 2.304 60 E HA 0.293 4.644 4.350 0.002 0.000 0.277 60 E C -1.722 174.638 176.600 -0.400 0.000 0.898 60 E CA -0.498 55.795 56.400 -0.178 0.000 0.764 60 E CB 0.968 30.605 29.700 -0.107 0.000 1.216 60 E HN 0.257 nan 8.360 nan 0.000 0.419 61 F N 4.207 124.146 119.950 -0.017 0.000 2.458 61 F HA 0.543 5.070 4.527 0.001 0.000 0.336 61 F C 0.006 175.811 175.800 0.008 0.000 1.114 61 F CA -0.540 57.454 58.000 -0.011 0.000 0.987 61 F CB 1.228 40.230 39.000 0.004 0.000 1.130 61 F HN 0.285 nan 8.300 nan 0.000 0.458 62 I N 3.559 124.209 120.570 0.133 0.000 2.498 62 I HA 0.208 4.379 4.170 0.002 0.000 0.290 62 I C -1.152 175.044 176.117 0.132 0.000 1.032 62 I CA -1.172 60.194 61.300 0.110 0.000 1.073 62 I CB 1.995 40.010 38.000 0.025 0.000 1.251 62 I HN 0.492 nan 8.210 nan 0.000 0.426 63 Y N 7.305 127.633 120.300 0.046 0.000 2.335 63 Y HA 0.576 5.127 4.550 0.001 0.000 0.331 63 Y C -1.218 174.691 175.900 0.016 0.000 1.094 63 Y CA -0.248 57.871 58.100 0.032 0.000 1.253 63 Y CB 0.730 39.204 38.460 0.023 0.000 1.203 63 Y HN 0.386 nan 8.280 nan 0.000 0.508 64 L N 6.298 127.069 121.223 -0.752 0.000 2.349 64 L HA 0.271 4.612 4.340 0.002 0.000 0.278 64 L C 0.897 177.241 176.870 -0.877 0.000 0.996 64 L CA -0.476 53.985 54.840 -0.632 0.000 0.825 64 L CB 2.049 43.933 42.059 -0.291 0.000 1.243 64 L HN 0.875 nan 8.230 nan 0.000 0.412 65 S N 0.895 116.196 115.700 -0.664 0.000 2.481 65 S HA 0.305 4.776 4.470 0.002 0.000 0.231 65 S C 0.759 175.250 174.600 -0.182 0.000 0.996 65 S CA 0.347 58.340 58.200 -0.345 0.000 0.942 65 S CB 0.211 63.353 63.200 -0.097 0.000 0.768 65 S HN 0.930 nan 8.310 nan 0.000 0.520 66 G N -1.647 107.044 108.800 -0.181 0.000 2.337 66 G HA2 0.549 4.510 3.960 0.002 0.000 0.298 66 G HA3 0.549 4.510 3.960 0.002 0.000 0.298 66 G C -0.429 174.416 174.900 -0.091 0.000 1.335 66 G CA -0.136 44.899 45.100 -0.108 0.000 0.875 66 G HN 1.293 nan 8.290 nan 0.000 0.579 67 G N -1.550 107.212 108.800 -0.063 0.000 2.351 67 G HA2 0.535 4.496 3.960 0.002 0.000 0.279 67 G HA3 0.535 4.496 3.960 0.002 0.000 0.279 67 G C -1.724 173.152 174.900 -0.040 0.000 1.297 67 G CA -0.162 44.908 45.100 -0.050 0.000 0.886 67 G HN 1.219 nan 8.290 nan 0.000 0.493 68 I N 0.321 120.870 120.570 -0.034 0.000 2.545 68 I HA 0.561 4.732 4.170 0.002 0.000 0.292 68 I C -0.962 175.137 176.117 -0.031 0.000 1.040 68 I CA -0.887 60.395 61.300 -0.028 0.000 1.068 68 I CB 2.050 40.038 38.000 -0.019 0.000 1.251 68 I HN 0.485 nan 8.210 nan 0.000 0.424 69 L N 6.025 127.226 121.223 -0.035 0.000 2.296 69 L HA 0.482 4.823 4.340 0.002 0.000 0.286 69 L C -0.451 176.395 176.870 -0.039 0.000 1.023 69 L CA 0.112 54.926 54.840 -0.044 0.000 0.812 69 L CB 1.303 43.326 42.059 -0.060 0.000 1.223 69 L HN 0.646 nan 8.230 nan 0.000 0.421 70 E N 4.738 124.918 120.200 -0.034 0.000 2.267 70 E HA 0.422 4.773 4.350 0.002 0.000 0.248 70 E C -1.764 174.813 176.600 -0.038 0.000 0.899 70 E CA -0.620 55.764 56.400 -0.027 0.000 0.764 70 E CB 1.418 31.113 29.700 -0.007 0.000 1.227 70 E HN 0.527 nan 8.360 nan 0.000 0.421 71 V N 4.800 124.677 119.914 -0.061 0.000 2.407 71 V HA 0.343 4.464 4.120 0.002 0.000 0.278 71 V C 0.052 176.123 176.094 -0.037 0.000 1.037 71 V CA -0.509 61.739 62.300 -0.088 0.000 0.900 71 V CB 1.258 32.983 31.823 -0.162 0.000 0.983 71 V HN 0.670 nan 8.190 nan 0.000 0.459 72 Q N 4.122 123.906 119.800 -0.026 0.000 2.544 72 Q HA 0.484 4.825 4.340 0.002 0.000 0.291 72 Q C -2.792 173.209 176.000 0.002 0.000 1.068 72 Q CA -2.346 53.457 55.803 -0.000 0.000 0.785 72 Q CB 2.088 30.834 28.738 0.013 0.000 1.481 72 Q HN 0.360 nan 8.270 nan 0.000 0.430 73 P HA 0.066 nan 4.420 nan 0.000 0.261 73 P C 0.653 177.977 177.300 0.040 0.000 1.203 73 P CA 1.343 64.456 63.100 0.021 0.000 0.767 73 P CB 0.107 31.819 31.700 0.020 0.000 0.785 74 G N 2.721 111.554 108.800 0.055 0.000 2.302 74 G HA2 -0.283 3.677 3.960 0.002 0.000 0.263 74 G HA3 -0.283 3.677 3.960 0.002 0.000 0.263 74 G C 0.416 175.420 174.900 0.172 0.000 0.995 74 G CA -0.121 45.046 45.100 0.111 0.000 0.622 74 G HN 0.611 nan 8.290 nan 0.000 0.538 75 N N -0.261 118.516 118.700 0.128 0.000 2.296 75 N HA 0.562 5.303 4.740 0.002 0.000 0.294 75 N C -1.109 174.479 175.510 0.129 0.000 1.033 75 N CA -0.179 52.980 53.050 0.181 0.000 0.839 75 N CB 2.365 40.933 38.487 0.136 0.000 1.395 75 N HN 0.068 nan 8.380 nan 0.000 0.479 76 V N 1.942 121.970 119.914 0.190 0.000 2.540 76 V HA 0.514 4.635 4.120 0.002 0.000 0.302 76 V C -0.177 175.978 176.094 0.102 0.000 1.035 76 V CA -0.414 61.948 62.300 0.104 0.000 0.873 76 V CB 1.941 33.835 31.823 0.117 0.000 0.992 76 V HN 0.605 nan 8.190 nan 0.000 0.428 77 T N 3.639 118.223 114.554 0.050 0.000 2.886 77 T HA 0.539 4.890 4.350 0.002 0.000 0.292 77 T C -0.986 173.720 174.700 0.009 0.000 1.012 77 T CA -0.426 61.699 62.100 0.043 0.000 0.982 77 T CB 1.827 70.722 68.868 0.046 0.000 1.018 77 T HN 0.613 nan 8.240 nan 0.000 0.451 78 V N 5.301 125.217 119.914 0.004 0.000 2.409 78 V HA 0.695 4.816 4.120 0.002 0.000 0.290 78 V C -1.082 175.005 176.094 -0.012 0.000 1.017 78 V CA -0.926 61.363 62.300 -0.018 0.000 0.841 78 V CB 1.018 32.817 31.823 -0.039 0.000 1.003 78 V HN 0.764 nan 8.190 nan 0.000 0.426 79 L N 7.627 128.842 121.223 -0.014 0.000 2.261 79 L HA 0.864 5.205 4.340 0.002 0.000 0.289 79 L C 0.428 177.284 176.870 -0.024 0.000 1.059 79 L CA 0.439 55.272 54.840 -0.011 0.000 0.816 79 L CB 0.892 42.947 42.059 -0.007 0.000 1.191 79 L HN 0.864 nan 8.230 nan 0.000 0.431 80 A N 3.831 126.635 122.820 -0.026 0.000 2.306 80 A HA 0.450 4.771 4.320 0.002 0.000 0.314 80 A C 0.478 178.041 177.584 -0.035 0.000 1.164 80 A CA -0.588 51.423 52.037 -0.043 0.000 0.822 80 A CB 0.445 19.414 19.000 -0.052 0.000 1.130 80 A HN 0.802 nan 8.150 nan 0.000 0.496 81 D N 0.659 121.031 120.400 -0.047 0.000 2.087 81 D HA 0.019 4.660 4.640 0.002 0.000 0.201 81 D C 0.247 176.532 176.300 -0.024 0.000 0.980 81 D CA 1.812 55.792 54.000 -0.032 0.000 0.849 81 D CB -0.073 40.705 40.800 -0.037 0.000 1.001 81 D HN 0.523 nan 8.370 nan 0.000 0.452 82 T N 0.168 114.699 114.554 -0.038 0.000 2.824 82 T HA 0.714 5.065 4.350 0.002 0.000 0.282 82 T C -0.733 173.943 174.700 -0.040 0.000 0.993 82 T CA -0.708 61.388 62.100 -0.008 0.000 0.967 82 T CB 2.152 71.044 68.868 0.040 0.000 0.960 82 T HN 0.124 nan 8.240 nan 0.000 0.441 83 A N 3.530 126.353 122.820 0.005 0.000 2.374 83 A HA 0.889 5.210 4.320 0.002 0.000 0.305 83 A C -1.034 176.597 177.584 0.079 0.000 1.053 83 A CA -0.692 51.351 52.037 0.009 0.000 0.726 83 A CB 0.756 19.754 19.000 -0.005 0.000 1.229 83 A HN 0.837 nan 8.150 nan 0.000 0.431 84 I N 1.580 122.235 120.570 0.143 0.000 2.534 84 I HA 0.385 4.556 4.170 0.002 0.000 0.288 84 I C 0.268 176.471 176.117 0.142 0.000 1.077 84 I CA -0.558 60.830 61.300 0.147 0.000 1.051 84 I CB 2.142 40.253 38.000 0.184 0.000 1.234 84 I HN 0.747 nan 8.210 nan 0.000 0.425 85 R N 2.666 123.226 120.500 0.099 0.000 2.623 85 R HA 0.123 4.464 4.340 0.002 0.000 0.271 85 R C 1.401 177.762 176.300 0.102 0.000 1.043 85 R CA 0.668 56.825 56.100 0.096 0.000 1.083 85 R CB 0.826 31.171 30.300 0.075 0.000 0.974 85 R HN 0.935 nan 8.270 nan 0.000 0.436 86 G N 2.432 111.307 108.800 0.126 0.000 2.469 86 G HA2 -0.319 3.642 3.960 0.002 0.000 0.220 86 G HA3 -0.319 3.642 3.960 0.002 0.000 0.220 86 G C 1.054 175.987 174.900 0.056 0.000 1.136 86 G CA 0.622 45.786 45.100 0.108 0.000 0.759 86 G HN 0.741 nan 8.290 nan 0.000 0.562 87 Q N 0.264 120.099 119.800 0.059 0.000 2.437 87 Q HA -0.041 4.300 4.340 0.002 0.000 0.210 87 Q C 0.778 176.790 176.000 0.021 0.000 0.972 87 Q CA 1.212 57.035 55.803 0.034 0.000 0.903 87 Q CB -0.068 28.692 28.738 0.037 0.000 0.967 87 Q HN 0.370 nan 8.270 nan 0.000 0.486 88 D N 0.619 121.035 120.400 0.027 0.000 2.360 88 D HA 0.204 4.845 4.640 0.002 0.000 0.210 88 D C 0.426 176.727 176.300 0.002 0.000 1.047 88 D CA -0.045 53.965 54.000 0.018 0.000 0.854 88 D CB 0.564 41.381 40.800 0.029 0.000 0.936 88 D HN 0.204 nan 8.370 nan 0.000 0.514 89 L N 0.986 122.205 121.223 -0.008 0.000 2.452 89 L HA 0.141 4.481 4.340 0.002 0.000 0.267 89 L C 0.316 177.158 176.870 -0.046 0.000 1.188 89 L CA 0.002 54.815 54.840 -0.045 0.000 0.821 89 L CB 0.577 42.591 42.059 -0.076 0.000 1.102 89 L HN -0.226 nan 8.230 nan 0.000 0.470 90 D N 0.237 120.602 120.400 -0.059 0.000 2.344 90 D HA 0.096 4.737 4.640 0.002 0.000 0.239 90 D C 0.707 176.971 176.300 -0.059 0.000 1.064 90 D CA -0.375 53.596 54.000 -0.049 0.000 0.829 90 D CB 1.374 42.151 40.800 -0.039 0.000 1.129 90 D HN 0.548 nan 8.370 nan 0.000 0.506 91 E N 2.987 123.156 120.200 -0.051 0.000 2.085 91 E HA -0.241 4.110 4.350 0.002 0.000 0.194 91 E C 1.650 178.221 176.600 -0.048 0.000 0.994 91 E CA 1.312 57.681 56.400 -0.053 0.000 0.801 91 E CB 0.089 29.763 29.700 -0.045 0.000 0.743 91 E HN 0.585 nan 8.360 nan 0.000 0.453 92 A N 1.102 123.899 122.820 -0.039 0.000 1.930 92 A HA -0.141 4.180 4.320 0.002 0.000 0.217 92 A C 2.162 179.723 177.584 -0.038 0.000 1.175 92 A CA 1.068 53.084 52.037 -0.034 0.000 0.627 92 A CB -0.355 18.630 19.000 -0.026 0.000 0.815 92 A HN 0.118 nan 8.150 nan 0.000 0.443 93 R N -0.586 119.888 120.500 -0.044 0.000 2.092 93 R HA -0.038 4.303 4.340 0.002 0.000 0.231 93 R C 2.419 178.681 176.300 -0.064 0.000 1.119 93 R CA 1.298 57.369 56.100 -0.049 0.000 0.970 93 R CB -0.669 29.602 30.300 -0.049 0.000 0.864 93 R HN 0.527 nan 8.270 nan 0.000 0.440 94 A N 0.597 123.369 122.820 -0.079 0.000 1.897 94 A HA -0.144 4.177 4.320 0.002 0.000 0.215 94 A C 2.117 179.657 177.584 -0.072 0.000 1.181 94 A CA 1.055 53.033 52.037 -0.098 0.000 0.620 94 A CB -0.292 18.635 19.000 -0.122 0.000 0.821 94 A HN 0.117 nan 8.150 nan 0.000 0.443 95 M N -0.109 119.456 119.600 -0.057 0.000 2.108 95 M HA -0.133 4.348 4.480 0.002 0.000 0.261 95 M C 1.844 178.122 176.300 -0.036 0.000 1.066 95 M CA 2.147 57.422 55.300 -0.043 0.000 1.107 95 M CB -0.549 32.029 32.600 -0.036 0.000 1.356 95 M HN 0.534 nan 8.290 nan 0.000 0.406 96 E N -0.260 119.919 120.200 -0.036 0.000 2.058 96 E HA -0.152 4.199 4.350 0.002 0.000 0.194 96 E C 1.848 178.429 176.600 -0.033 0.000 0.997 96 E CA 2.048 58.431 56.400 -0.029 0.000 0.801 96 E CB -0.469 29.213 29.700 -0.030 0.000 0.746 96 E HN 0.480 nan 8.360 nan 0.000 0.450 97 A N 0.767 123.560 122.820 -0.045 0.000 1.908 97 A HA -0.245 4.076 4.320 0.002 0.000 0.218 97 A C 2.203 179.758 177.584 -0.049 0.000 1.181 97 A CA 2.023 54.028 52.037 -0.053 0.000 0.627 97 A CB -0.672 18.289 19.000 -0.066 0.000 0.818 97 A HN 0.293 nan 8.150 nan 0.000 0.445 98 K N -0.506 119.867 120.400 -0.044 0.000 2.057 98 K HA -0.186 4.135 4.320 0.002 0.000 0.207 98 K C 2.384 178.972 176.600 -0.021 0.000 1.049 98 K CA 1.417 57.684 56.287 -0.035 0.000 0.931 98 K CB -0.174 32.307 32.500 -0.033 0.000 0.714 98 K HN 0.411 nan 8.250 nan 0.000 0.440 99 R N 1.486 121.976 120.500 -0.016 0.000 2.062 99 R HA -0.132 4.209 4.340 0.002 0.000 0.231 99 R C 1.684 177.989 176.300 0.008 0.000 1.136 99 R CA 1.875 57.974 56.100 -0.003 0.000 0.948 99 R CB -0.208 30.090 30.300 -0.003 0.000 0.845 99 R HN 0.149 nan 8.270 nan 0.000 0.430 100 K N 0.200 120.600 120.400 -0.000 0.000 2.152 100 K HA -0.099 4.222 4.320 0.002 0.000 0.206 100 K C 2.126 178.740 176.600 0.023 0.000 1.048 100 K CA 1.586 57.882 56.287 0.014 0.000 0.933 100 K CB -0.137 32.352 32.500 -0.019 0.000 0.721 100 K HN 0.280 nan 8.250 nan 0.000 0.447 101 A N 1.452 124.261 122.820 -0.018 0.000 1.874 101 A HA -0.145 4.176 4.320 0.002 0.000 0.214 101 A C 1.893 179.497 177.584 0.034 0.000 1.189 101 A CA 1.130 53.153 52.037 -0.023 0.000 0.615 101 A CB -0.320 18.645 19.000 -0.059 0.000 0.830 101 A HN 0.231 nan 8.150 nan 0.000 0.443 102 E N -0.069 120.143 120.200 0.020 0.000 2.160 102 E HA -0.243 4.108 4.350 0.002 0.000 0.195 102 E C 1.925 178.557 176.600 0.052 0.000 0.991 102 E CA 1.503 57.920 56.400 0.029 0.000 0.810 102 E CB -0.112 29.599 29.700 0.018 0.000 0.742 102 E HN 0.936 nan 8.360 nan 0.000 0.466 103 E N -0.810 119.429 120.200 0.066 0.000 2.318 103 E HA -0.121 4.230 4.350 0.002 0.000 0.193 103 E C 1.634 178.289 176.600 0.091 0.000 0.998 103 E CA 0.475 56.915 56.400 0.067 0.000 0.859 103 E CB -0.121 29.613 29.700 0.056 0.000 0.812 103 E HN 0.272 nan 8.360 nan 0.000 0.492 104 H N 0.880 119.953 119.070 0.005 0.000 2.423 104 H HA 0.097 4.654 4.556 0.002 0.000 0.297 104 H C 1.810 177.150 175.328 0.021 0.000 1.075 104 H CA 1.556 57.609 56.048 0.007 0.000 1.342 104 H CB 0.119 29.873 29.762 -0.012 0.000 1.395 104 H HN 0.152 nan 8.280 nan 0.000 0.530 105 I N -0.297 120.347 120.570 0.122 0.000 2.202 105 I HA -0.197 3.974 4.170 0.002 0.000 0.242 105 I C 1.432 177.626 176.117 0.129 0.000 1.091 105 I CA 1.408 62.775 61.300 0.112 0.000 1.368 105 I CB -0.246 37.803 38.000 0.081 0.000 1.058 105 I HN 0.263 nan 8.210 nan 0.000 0.410 106 S N -0.918 114.831 115.700 0.082 0.000 2.871 106 S HA 0.214 4.685 4.470 0.002 0.000 0.254 106 S C 0.822 175.440 174.600 0.031 0.000 1.088 106 S CA -0.232 58.002 58.200 0.056 0.000 1.166 106 S CB 0.267 63.492 63.200 0.042 0.000 0.826 106 S HN 0.219 nan 8.310 nan 0.000 0.471 107 S N 0.124 115.839 115.700 0.026 0.000 2.661 107 S HA 0.221 4.692 4.470 0.002 0.000 0.275 107 S C 0.194 174.809 174.600 0.025 0.000 1.075 107 S CA -0.446 57.752 58.200 -0.003 0.000 1.251 107 S CB 0.384 63.533 63.200 -0.084 0.000 1.167 107 S HN 0.500 nan 8.310 nan 0.000 0.648 108 S N 2.234 117.970 115.700 0.061 0.000 2.714 108 S HA -0.024 4.447 4.470 0.002 0.000 0.318 108 S C 0.494 175.142 174.600 0.080 0.000 1.219 108 S CA 0.277 58.542 58.200 0.109 0.000 1.175 108 S CB -0.087 63.239 63.200 0.211 0.000 0.961 108 S HN 0.484 nan 8.310 nan 0.000 0.518 109 H N 1.765 120.844 119.070 0.015 0.000 2.539 109 H HA 0.355 4.912 4.556 0.002 0.000 0.269 109 H C 1.061 176.397 175.328 0.012 0.000 0.980 109 H CA 0.596 56.647 56.048 0.006 0.000 1.152 109 H CB 0.255 30.014 29.762 -0.005 0.000 1.407 109 H HN 0.710 nan 8.280 nan 0.000 0.564 110 G N -1.178 107.698 108.800 0.126 0.000 2.782 110 G HA2 0.036 3.997 3.960 0.002 0.000 0.304 110 G HA3 0.036 3.997 3.960 0.002 0.000 0.304 110 G C -0.636 174.312 174.900 0.081 0.000 1.315 110 G CA 0.011 45.165 45.100 0.089 0.000 0.791 110 G HN 0.285 nan 8.290 nan 0.000 0.519 111 D N -1.078 119.364 120.400 0.070 0.000 2.398 111 D HA 0.006 4.647 4.640 0.002 0.000 0.210 111 D C 1.706 178.087 176.300 0.134 0.000 1.094 111 D CA 0.464 54.513 54.000 0.082 0.000 0.839 111 D CB 1.021 41.834 40.800 0.021 0.000 0.963 111 D HN 0.212 nan 8.370 nan 0.000 0.506 112 V N 2.161 122.142 119.914 0.111 0.000 2.374 112 V HA -0.139 3.982 4.120 0.002 0.000 0.241 112 V C 1.767 177.929 176.094 0.114 0.000 1.034 112 V CA 2.212 64.571 62.300 0.098 0.000 1.037 112 V CB -0.049 31.816 31.823 0.069 0.000 0.682 112 V HN 0.125 nan 8.190 nan 0.000 0.463 113 D N -1.214 119.259 120.400 0.123 0.000 2.264 113 D HA -0.241 4.400 4.640 0.002 0.000 0.208 113 D C 1.950 178.340 176.300 0.150 0.000 0.966 113 D CA 1.639 55.714 54.000 0.126 0.000 0.864 113 D CB -0.738 40.124 40.800 0.104 0.000 0.933 113 D HN 0.631 nan 8.370 nan 0.000 0.499 114 Y N 1.578 121.915 120.300 0.061 0.000 2.163 114 Y HA 0.034 4.585 4.550 0.001 0.000 0.288 114 Y C 2.589 178.521 175.900 0.054 0.000 1.136 114 Y CA 1.942 60.076 58.100 0.057 0.000 1.147 114 Y CB -0.445 38.036 38.460 0.036 0.000 0.987 114 Y HN 0.021 nan 8.280 nan 0.000 0.509 115 A N 0.107 122.993 122.820 0.109 0.000 2.019 115 A HA -0.203 4.118 4.320 0.002 0.000 0.219 115 A C 2.193 179.751 177.584 -0.044 0.000 1.164 115 A CA 1.718 53.771 52.037 0.027 0.000 0.644 115 A CB -0.623 18.440 19.000 0.106 0.000 0.805 115 A HN 0.603 nan 8.150 nan 0.000 0.449 116 Q N -0.795 118.997 119.800 -0.014 0.000 2.212 116 Q HA 0.043 4.384 4.340 0.002 0.000 0.199 116 Q C 2.184 178.152 176.000 -0.054 0.000 0.950 116 Q CA 1.240 57.036 55.803 -0.012 0.000 0.863 116 Q CB -0.170 28.590 28.738 0.036 0.000 0.944 116 Q HN 0.594 nan 8.270 nan 0.000 0.465 117 A N -0.193 122.590 122.820 -0.062 0.000 1.970 117 A HA -0.061 4.260 4.320 0.002 0.000 0.216 117 A C 2.201 179.674 177.584 -0.184 0.000 1.170 117 A CA 1.460 53.447 52.037 -0.083 0.000 0.645 117 A CB -0.439 18.574 19.000 0.021 0.000 0.816 117 A HN 0.352 nan 8.150 nan 0.000 0.447 118 S N -0.283 115.234 115.700 -0.306 0.000 2.402 118 S HA 0.008 4.479 4.470 0.002 0.000 0.229 118 S C 2.117 176.633 174.600 -0.140 0.000 1.021 118 S CA 1.427 59.445 58.200 -0.303 0.000 0.974 118 S CB -0.370 62.587 63.200 -0.404 0.000 0.800 118 S HN 0.731 nan 8.310 nan 0.000 0.484 119 A N 1.207 123.966 122.820 -0.101 0.000 1.873 119 A HA -0.037 4.284 4.320 0.002 0.000 0.215 119 A C 1.935 179.490 177.584 -0.048 0.000 1.186 119 A CA 1.517 53.523 52.037 -0.053 0.000 0.616 119 A CB -0.795 18.183 19.000 -0.036 0.000 0.823 119 A HN 0.665 nan 8.150 nan 0.000 0.442 120 E N -0.744 119.413 120.200 -0.071 0.000 2.130 120 E HA -0.228 4.123 4.350 0.002 0.000 0.196 120 E C 1.891 178.455 176.600 -0.059 0.000 0.998 120 E CA 1.345 57.700 56.400 -0.074 0.000 0.806 120 E CB -0.254 29.369 29.700 -0.129 0.000 0.738 120 E HN 0.500 nan 8.360 nan 0.000 0.459 121 L N 0.612 121.795 121.223 -0.067 0.000 2.072 121 L HA -0.054 4.287 4.340 0.002 0.000 0.205 121 L C 2.186 179.040 176.870 -0.027 0.000 1.079 121 L CA 1.698 56.507 54.840 -0.051 0.000 0.752 121 L CB -0.523 41.499 42.059 -0.062 0.000 0.906 121 L HN 0.034 nan 8.230 nan 0.000 0.436 122 A N -0.300 122.508 122.820 -0.019 0.000 1.892 122 A HA -0.281 4.040 4.320 0.002 0.000 0.218 122 A C 2.319 179.926 177.584 0.038 0.000 1.188 122 A CA 2.221 54.263 52.037 0.008 0.000 0.631 122 A CB -0.582 18.424 19.000 0.009 0.000 0.822 122 A HN 0.501 nan 8.150 nan 0.000 0.447 123 K N -0.491 119.939 120.400 0.050 0.000 2.063 123 K HA -0.119 4.202 4.320 0.002 0.000 0.208 123 K C 2.332 178.947 176.600 0.026 0.000 1.048 123 K CA 1.242 57.596 56.287 0.113 0.000 0.928 123 K CB -0.357 32.207 32.500 0.107 0.000 0.713 123 K HN 0.472 nan 8.250 nan 0.000 0.442 124 A N 1.603 124.408 122.820 -0.026 0.000 1.873 124 A HA -0.135 4.186 4.320 0.002 0.000 0.215 124 A C 2.090 179.639 177.584 -0.057 0.000 1.186 124 A CA 1.102 53.099 52.037 -0.067 0.000 0.616 124 A CB -0.386 18.580 19.000 -0.057 0.000 0.823 124 A HN 0.085 nan 8.150 nan 0.000 0.442 125 I N 0.195 120.750 120.570 -0.025 0.000 2.163 125 I HA -0.262 3.909 4.170 0.002 0.000 0.243 125 I C 2.965 179.080 176.117 -0.003 0.000 1.085 125 I CA 1.493 62.784 61.300 -0.015 0.000 1.347 125 I CB -1.624 36.376 38.000 -0.001 0.000 1.044 125 I HN 0.372 nan 8.210 nan 0.000 0.408 126 A N 0.318 123.159 122.820 0.036 0.000 1.883 126 A HA -0.268 4.053 4.320 0.002 0.000 0.217 126 A C 2.263 179.878 177.584 0.051 0.000 1.186 126 A CA 1.755 53.851 52.037 0.099 0.000 0.624 126 A CB -0.738 18.403 19.000 0.236 0.000 0.822 126 A HN 0.521 nan 8.150 nan 0.000 0.444 127 Q N -0.483 119.249 119.800 -0.113 0.000 2.096 127 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 127 Q C 2.073 177.989 176.000 -0.141 0.000 0.982 127 Q CA 1.591 57.223 55.803 -0.284 0.000 0.850 127 Q CB -0.368 28.094 28.738 -0.459 0.000 0.901 127 Q HN 0.692 nan 8.270 nan 0.000 0.422 128 L N 0.063 121.225 121.223 -0.102 0.000 2.131 128 L HA -0.172 4.169 4.340 0.002 0.000 0.210 128 L C 2.620 179.450 176.870 -0.067 0.000 1.092 128 L CA 0.997 55.791 54.840 -0.078 0.000 0.759 128 L CB -0.362 41.661 42.059 -0.061 0.000 0.903 128 L HN 0.179 nan 8.230 nan 0.000 0.435 129 R N 0.021 120.493 120.500 -0.046 0.000 2.073 129 R HA -0.137 4.204 4.340 0.002 0.000 0.234 129 R C 2.260 178.508 176.300 -0.086 0.000 1.134 129 R CA 1.526 57.597 56.100 -0.048 0.000 0.952 129 R CB -0.173 30.122 30.300 -0.008 0.000 0.850 129 R HN 0.133 nan 8.270 nan 0.000 0.433 130 V N 1.422 121.309 119.914 -0.046 0.000 2.332 130 V HA -0.280 3.841 4.120 0.002 0.000 0.248 130 V C 2.384 178.399 176.094 -0.131 0.000 1.055 130 V CA 1.892 64.156 62.300 -0.061 0.000 1.038 130 V CB -0.410 31.460 31.823 0.079 0.000 0.651 130 V HN 0.348 nan 8.190 nan 0.000 0.450 131 I N -0.238 120.275 120.570 -0.095 0.000 2.118 131 I HA -0.241 3.930 4.170 0.002 0.000 0.241 131 I C 2.714 178.758 176.117 -0.122 0.000 1.070 131 I CA 1.597 62.841 61.300 -0.093 0.000 1.327 131 I CB -0.432 37.520 38.000 -0.080 0.000 1.034 131 I HN 0.333 nan 8.210 nan 0.000 0.405 132 E N 0.564 120.687 120.200 -0.128 0.000 2.106 132 E HA -0.137 4.214 4.350 0.002 0.000 0.192 132 E C 2.317 178.796 176.600 -0.202 0.000 0.984 132 E CA 1.000 57.321 56.400 -0.131 0.000 0.806 132 E CB -0.234 29.406 29.700 -0.100 0.000 0.750 132 E HN 0.519 nan 8.360 nan 0.000 0.458 133 L N 0.675 121.702 121.223 -0.325 0.000 2.201 133 L HA -0.123 4.218 4.340 0.002 0.000 0.212 133 L C 2.308 178.775 176.870 -0.672 0.000 1.105 133 L CA 1.031 55.517 54.840 -0.589 0.000 0.775 133 L CB -0.351 41.120 42.059 -0.980 0.000 0.913 133 L HN 0.107 nan 8.230 nan 0.000 0.440 134 T N -0.793 113.496 114.554 -0.442 0.000 2.851 134 T HA -0.126 4.225 4.350 0.002 0.000 0.262 134 T C 1.880 176.524 174.700 -0.094 0.000 1.043 134 T CA 0.847 62.829 62.100 -0.197 0.000 1.140 134 T CB 0.020 68.850 68.868 -0.064 0.000 0.872 134 T HN 0.243 nan 8.240 nan 0.000 0.446 135 K N 1.191 121.531 120.400 -0.099 0.000 2.089 135 K HA -0.080 4.241 4.320 0.002 0.000 0.210 135 K C 1.086 177.660 176.600 -0.043 0.000 1.048 135 K CA 1.081 57.334 56.287 -0.058 0.000 0.926 135 K CB -0.085 32.379 32.500 -0.060 0.000 0.714 135 K HN 0.393 nan 8.250 nan 0.000 0.448 136 K N 0.000 120.363 120.400 -0.062 0.000 2.780 136 K HA 0.000 4.321 4.320 0.002 0.000 0.191 136 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 136 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543