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 1tu0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 T N 0.470 114.954 114.554 -0.118 0.000 2.756 2 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 2 T C -1.147 173.541 174.700 -0.019 0.000 0.985 2 T CA 0.070 62.147 62.100 -0.037 0.000 0.955 2 T CB 0.403 69.273 68.868 0.002 0.000 0.930 2 T HN 0.200 nan 8.240 nan 0.000 0.451 3 H N 3.313 122.399 119.070 0.027 0.000 2.786 3 H HA 0.260 4.816 4.556 -0.000 0.000 0.284 3 H C -0.764 174.575 175.328 0.019 0.000 1.104 3 H CA -0.965 55.096 56.048 0.021 0.000 1.339 3 H CB 0.629 30.404 29.762 0.022 0.000 1.427 3 H HN 0.449 nan 8.280 nan 0.000 0.497 4 D N 2.538 123.023 120.400 0.141 0.000 2.274 4 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 4 D C -0.026 176.299 176.300 0.041 0.000 1.104 4 D CA -0.244 53.800 54.000 0.073 0.000 0.840 4 D CB 1.226 42.058 40.800 0.054 0.000 1.100 4 D HN 0.618 nan 8.370 nan 0.000 0.477 5 N N 1.705 120.416 118.700 0.017 0.000 2.571 5 N HA 0.052 4.792 4.740 -0.000 0.000 0.298 5 N C 0.602 176.109 175.510 -0.005 0.000 1.671 5 N CA -0.149 52.895 53.050 -0.009 0.000 0.900 5 N CB 0.807 39.268 38.487 -0.043 0.000 1.365 5 N HN -0.061 nan 8.380 nan 0.000 0.493 6 K N -0.156 120.246 120.400 0.004 0.000 2.474 6 K HA 0.402 4.722 4.320 -0.000 0.000 0.202 6 K C -0.507 176.096 176.600 0.005 0.000 1.248 6 K CA 0.567 56.856 56.287 0.003 0.000 0.946 6 K CB 0.786 33.290 32.500 0.006 0.000 1.102 6 K HN 0.069 nan 8.250 nan 0.000 0.541 7 L N 2.458 123.686 121.223 0.009 0.000 2.783 7 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 7 L C -0.165 176.713 176.870 0.014 0.000 1.398 7 L CA -0.401 54.445 54.840 0.010 0.000 0.802 7 L CB 0.956 43.022 42.059 0.011 0.000 1.126 7 L HN -0.061 nan 8.230 nan 0.000 0.529 8 Q N -0.136 119.671 119.800 0.012 0.000 2.636 8 Q HA 0.012 4.352 4.340 -0.000 0.000 0.305 8 Q C -0.068 175.946 176.000 0.023 0.000 1.283 8 Q CA 0.659 56.471 55.803 0.016 0.000 1.047 8 Q CB 1.109 29.852 28.738 0.009 0.000 1.329 8 Q HN 0.263 nan 8.270 nan 0.000 0.496 9 V N -0.467 119.466 119.914 0.032 0.000 3.155 9 V HA 0.404 4.524 4.120 -0.000 0.000 0.313 9 V C -1.096 175.023 176.094 0.042 0.000 1.162 9 V CA -0.584 61.740 62.300 0.039 0.000 1.048 9 V CB 2.181 34.038 31.823 0.056 0.000 1.092 9 V HN 0.908 nan 8.190 nan 0.000 0.447 10 E N 2.608 122.830 120.200 0.036 0.000 2.275 10 E HA 0.697 5.047 4.350 -0.000 0.000 0.270 10 E C -1.284 175.328 176.600 0.020 0.000 0.882 10 E CA -0.873 55.549 56.400 0.036 0.000 0.758 10 E CB 2.109 31.824 29.700 0.024 0.000 1.195 10 E HN 0.774 nan 8.360 nan 0.000 0.419 11 A N 5.728 128.566 122.820 0.029 0.000 2.801 11 A HA 0.434 4.753 4.320 -0.000 0.000 0.344 11 A C 0.539 178.078 177.584 -0.074 0.000 1.322 11 A CA -0.822 51.212 52.037 -0.005 0.000 0.913 11 A CB -0.988 18.029 19.000 0.029 0.000 1.140 11 A HN 0.717 nan 8.150 nan 0.000 0.487 12 I N -1.092 119.400 120.570 -0.131 0.000 3.167 12 I HA -0.335 3.835 4.170 -0.000 0.000 0.304 12 I C 1.417 177.301 176.117 -0.388 0.000 0.993 12 I CA 1.249 62.411 61.300 -0.230 0.000 2.096 12 I CB 0.215 38.114 38.000 -0.168 0.000 0.994 12 I HN 0.731 nan 8.210 nan 0.000 0.408 13 K N 4.610 124.689 120.400 -0.535 0.000 2.103 13 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 13 K C 0.989 177.423 176.600 -0.276 0.000 1.052 13 K CA 1.171 57.024 56.287 -0.723 0.000 0.945 13 K CB 0.213 32.310 32.500 -0.671 0.000 0.722 13 K HN 0.793 nan 8.250 nan 0.000 0.443 14 R N -0.740 119.649 120.500 -0.186 0.000 2.710 14 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 14 R C -1.317 174.856 176.300 -0.213 0.000 1.021 14 R CA 0.066 56.116 56.100 -0.084 0.000 0.889 14 R CB 1.828 32.138 30.300 0.017 0.000 1.243 14 R HN 0.402 nan 8.270 nan 0.000 0.464 15 G N 0.734 109.284 108.800 -0.417 0.000 2.373 15 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.634 15 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.634 15 G C -1.372 173.186 174.900 -0.571 0.000 1.267 15 G CA -0.557 44.104 45.100 -0.731 0.000 1.008 15 G HN 0.566 nan 8.290 nan 0.000 0.497 16 T N -0.170 114.113 114.554 -0.451 0.000 2.867 16 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 16 T C -0.145 174.467 174.700 -0.148 0.000 1.000 16 T CA -0.297 61.663 62.100 -0.233 0.000 1.042 16 T CB 1.734 70.495 68.868 -0.178 0.000 0.973 16 T HN 1.051 nan 8.240 nan 0.000 0.465 17 V N 4.543 124.399 119.914 -0.097 0.000 2.325 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 17 V C -0.348 175.697 176.094 -0.081 0.000 1.016 17 V CA -0.742 61.506 62.300 -0.087 0.000 0.818 17 V CB 0.850 32.625 31.823 -0.080 0.000 1.019 17 V HN 0.764 nan 8.190 nan 0.000 0.434 18 I N 4.453 124.976 120.570 -0.078 0.000 2.322 18 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 18 I C 0.470 176.531 176.117 -0.093 0.000 1.060 18 I CA 0.452 61.709 61.300 -0.073 0.000 1.309 18 I CB 0.385 38.351 38.000 -0.057 0.000 1.415 18 I HN 0.475 nan 8.210 nan 0.000 0.492 19 D N 4.420 124.736 120.400 -0.140 0.000 2.437 19 D HA 0.191 4.831 4.640 -0.000 0.000 0.259 19 D C 0.647 176.836 176.300 -0.184 0.000 1.118 19 D CA -0.179 53.654 54.000 -0.279 0.000 1.017 19 D CB 0.580 41.059 40.800 -0.535 0.000 1.120 19 D HN 0.463 nan 8.370 nan 0.000 0.541 20 H N -0.458 118.611 119.070 -0.001 0.000 2.635 20 H HA -0.200 4.356 4.556 -0.000 0.000 0.314 20 H C -0.083 175.253 175.328 0.014 0.000 1.071 20 H CA 0.390 56.441 56.048 0.005 0.000 1.144 20 H CB -2.088 27.675 29.762 0.002 0.000 1.405 20 H HN 0.296 nan 8.280 nan 0.000 0.398 21 I N 2.358 122.978 120.570 0.083 0.000 2.618 21 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 21 I C -1.443 174.725 176.117 0.084 0.000 1.146 21 I CA -1.505 59.841 61.300 0.077 0.000 1.425 21 I CB 0.412 38.443 38.000 0.051 0.000 1.383 21 I HN -0.110 nan 8.210 nan 0.000 0.562 22 P HA -0.001 nan 4.420 nan 0.000 0.269 22 P C -0.436 176.905 177.300 0.069 0.000 1.217 22 P CA -0.264 62.881 63.100 0.074 0.000 0.783 22 P CB 0.456 32.201 31.700 0.076 0.000 0.898 23 A N 2.216 125.071 122.820 0.058 0.000 2.386 23 A HA 0.128 4.448 4.320 -0.000 0.000 0.248 23 A C 0.926 178.544 177.584 0.056 0.000 1.082 23 A CA 0.064 52.133 52.037 0.053 0.000 0.789 23 A CB -0.384 18.641 19.000 0.041 0.000 1.025 23 A HN 0.599 nan 8.150 nan 0.000 0.490 24 Q N -0.970 118.865 119.800 0.058 0.000 2.305 24 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 24 Q C 0.866 176.914 176.000 0.079 0.000 0.663 24 Q CA 1.431 57.272 55.803 0.063 0.000 1.389 24 Q CB -1.520 27.244 28.738 0.043 0.000 1.566 24 Q HN 0.753 nan 8.270 nan 0.000 0.755 25 I N -1.204 119.414 120.570 0.080 0.000 2.852 25 I HA 0.004 4.174 4.170 -0.000 0.000 0.264 25 I C 2.373 178.529 176.117 0.066 0.000 1.179 25 I CA 1.491 62.837 61.300 0.077 0.000 1.480 25 I CB -1.308 36.752 38.000 0.101 0.000 1.111 25 I HN 0.253 nan 8.210 nan 0.000 0.441 26 G N 0.885 109.733 108.800 0.081 0.000 2.529 26 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 26 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 26 G C 1.731 176.688 174.900 0.095 0.000 1.177 26 G CA 0.824 45.971 45.100 0.079 0.000 0.773 26 G HN 0.290 nan 8.290 nan 0.000 0.573 27 F N 1.296 121.238 119.950 -0.013 0.000 2.113 27 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 27 F C 2.688 178.460 175.800 -0.046 0.000 1.103 27 F CA 1.827 59.813 58.000 -0.024 0.000 1.248 27 F CB -0.221 38.763 39.000 -0.026 0.000 0.999 27 F HN 0.091 nan 8.300 nan 0.000 0.475 28 K N 0.248 120.682 120.400 0.057 0.000 2.107 28 K HA -0.230 4.090 4.320 -0.000 0.000 0.211 28 K C 1.999 178.472 176.600 -0.213 0.000 1.049 28 K CA 1.926 58.154 56.287 -0.098 0.000 0.927 28 K CB -0.360 32.074 32.500 -0.110 0.000 0.714 28 K HN 0.314 nan 8.250 nan 0.000 0.452 29 L N 0.314 121.475 121.223 -0.102 0.000 1.921 29 L HA -0.234 4.105 4.340 -0.000 0.000 0.219 29 L C 2.310 179.206 176.870 0.042 0.000 1.081 29 L CA 1.357 56.233 54.840 0.060 0.000 0.771 29 L CB -1.149 40.957 42.059 0.079 0.000 0.888 29 L HN 0.238 nan 8.230 nan 0.000 0.433 30 L N -0.787 120.390 121.223 -0.078 0.000 2.261 30 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 30 L C 2.403 179.114 176.870 -0.265 0.000 1.114 30 L CA 1.759 56.519 54.840 -0.133 0.000 0.777 30 L CB -1.781 40.170 42.059 -0.180 0.000 0.910 30 L HN 0.241 nan 8.230 nan 0.000 0.440 31 S N -0.585 114.860 115.700 -0.425 0.000 2.414 31 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 31 S C 1.972 176.388 174.600 -0.308 0.000 1.022 31 S CA 0.681 58.633 58.200 -0.413 0.000 0.958 31 S CB -0.643 62.271 63.200 -0.477 0.000 0.797 31 S HN 0.449 nan 8.310 nan 0.000 0.493 32 L N -0.699 120.289 121.223 -0.391 0.000 2.179 32 L HA 0.214 4.554 4.340 -0.000 0.000 0.208 32 L C 0.733 177.149 176.870 -0.756 0.000 1.096 32 L CA 1.061 55.506 54.840 -0.658 0.000 0.779 32 L CB -0.064 41.355 42.059 -1.067 0.000 0.922 32 L HN 0.304 nan 8.230 nan 0.000 0.443 33 F N -1.027 118.860 119.950 -0.105 0.000 2.764 33 F HA 0.218 4.745 4.527 -0.000 0.000 0.310 33 F C 0.482 176.240 175.800 -0.069 0.000 1.124 33 F CA -0.878 57.084 58.000 -0.063 0.000 1.252 33 F CB -0.010 38.961 39.000 -0.048 0.000 1.010 33 F HN -0.252 nan 8.300 nan 0.000 0.518 34 K N 0.784 121.186 120.400 0.003 0.000 3.213 34 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 34 K C 0.578 177.176 176.600 -0.004 0.000 0.911 34 K CA 0.328 56.601 56.287 -0.024 0.000 0.684 34 K CB -1.825 30.666 32.500 -0.015 0.000 1.402 34 K HN 0.475 nan 8.250 nan 0.000 0.465 35 L N -1.112 120.108 121.223 -0.006 0.000 2.478 35 L HA -0.044 4.296 4.340 -0.000 0.000 0.223 35 L C 2.179 179.028 176.870 -0.035 0.000 1.140 35 L CA 1.320 56.153 54.840 -0.013 0.000 0.842 35 L CB -0.239 41.812 42.059 -0.014 0.000 0.953 35 L HN 0.524 nan 8.230 nan 0.000 0.452 36 T N -3.818 110.707 114.554 -0.049 0.000 3.086 36 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 36 T C 1.140 175.820 174.700 -0.032 0.000 1.074 36 T CA -0.046 62.027 62.100 -0.046 0.000 0.988 36 T CB -0.033 68.799 68.868 -0.060 0.000 0.988 36 T HN 0.294 nan 8.240 nan 0.000 0.530 37 E N 1.583 121.766 120.200 -0.028 0.000 2.416 37 E HA 0.083 4.433 4.350 -0.000 0.000 0.189 37 E C 0.317 176.909 176.600 -0.014 0.000 1.091 37 E CA -0.060 56.328 56.400 -0.019 0.000 0.889 37 E CB 0.288 29.978 29.700 -0.016 0.000 1.015 37 E HN 0.434 nan 8.360 nan 0.000 0.479 38 T N 0.316 114.860 114.554 -0.017 0.000 2.912 38 T HA 0.080 4.429 4.350 -0.000 0.000 0.288 38 T C 0.548 175.237 174.700 -0.018 0.000 1.030 38 T CA -0.851 61.239 62.100 -0.017 0.000 1.020 38 T CB 1.487 70.341 68.868 -0.023 0.000 1.056 38 T HN 0.063 nan 8.240 nan 0.000 0.480 39 D N 2.117 122.507 120.400 -0.016 0.000 2.350 39 D HA 0.025 4.665 4.640 -0.000 0.000 0.213 39 D C 0.561 176.849 176.300 -0.020 0.000 1.031 39 D CA -0.128 53.863 54.000 -0.015 0.000 0.861 39 D CB 0.393 41.187 40.800 -0.010 0.000 0.926 39 D HN 0.370 nan 8.370 nan 0.000 0.520 40 Q N 1.226 121.010 119.800 -0.027 0.000 2.417 40 Q HA 0.176 4.516 4.340 -0.000 0.000 0.241 40 Q C -0.250 175.727 176.000 -0.040 0.000 1.008 40 Q CA -0.342 55.439 55.803 -0.036 0.000 0.901 40 Q CB 0.991 29.699 28.738 -0.049 0.000 1.259 40 Q HN -0.004 nan 8.270 nan 0.000 0.489 41 R N 1.525 121.998 120.500 -0.044 0.000 2.484 41 R HA 0.206 4.546 4.340 -0.000 0.000 0.293 41 R C -0.994 175.275 176.300 -0.052 0.000 1.023 41 R CA 0.360 56.434 56.100 -0.043 0.000 1.037 41 R CB 0.013 30.286 30.300 -0.045 0.000 0.951 41 R HN 0.478 nan 8.270 nan 0.000 0.418 42 I N 2.526 123.072 120.570 -0.041 0.000 2.509 42 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 42 I C -0.359 175.739 176.117 -0.031 0.000 1.020 42 I CA -0.350 60.925 61.300 -0.042 0.000 1.088 42 I CB 2.554 40.532 38.000 -0.037 0.000 1.267 42 I HN 0.491 nan 8.210 nan 0.000 0.430 43 T N 6.686 121.219 114.554 -0.035 0.000 2.815 43 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 43 T C -0.464 174.226 174.700 -0.017 0.000 1.000 43 T CA -0.258 61.828 62.100 -0.023 0.000 0.958 43 T CB 0.598 69.450 68.868 -0.026 0.000 0.944 43 T HN 0.233 nan 8.240 nan 0.000 0.442 44 I N 2.141 122.710 120.570 -0.002 0.000 2.465 44 I HA 0.634 4.804 4.170 -0.000 0.000 0.291 44 I C 0.581 176.707 176.117 0.015 0.000 1.014 44 I CA -0.813 60.492 61.300 0.008 0.000 1.093 44 I CB 2.137 40.152 38.000 0.024 0.000 1.267 44 I HN 0.682 nan 8.210 nan 0.000 0.431 45 G N 6.802 115.611 108.800 0.014 0.000 2.422 45 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 45 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 45 G C -0.943 173.972 174.900 0.025 0.000 1.210 45 G CA -0.435 44.675 45.100 0.016 0.000 0.930 45 G HN 0.411 nan 8.290 nan 0.000 0.468 46 L N 2.294 123.534 121.223 0.028 0.000 2.329 46 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 46 L C -0.059 176.827 176.870 0.025 0.000 1.014 46 L CA -1.031 53.828 54.840 0.033 0.000 0.814 46 L CB 1.639 43.719 42.059 0.036 0.000 1.257 46 L HN 0.565 nan 8.230 nan 0.000 0.424 47 N N 2.343 121.060 118.700 0.029 0.000 2.727 47 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 47 N C -0.477 175.048 175.510 0.025 0.000 1.040 47 N CA 0.595 53.660 53.050 0.025 0.000 0.712 47 N CB -0.790 37.707 38.487 0.017 0.000 0.912 47 N HN 0.445 nan 8.380 nan 0.000 0.545 48 L N 0.678 121.919 121.223 0.029 0.000 2.476 48 L HA 0.260 4.600 4.340 -0.000 0.000 0.255 48 L C -1.379 175.510 176.870 0.032 0.000 1.218 48 L CA -0.880 53.977 54.840 0.028 0.000 0.819 48 L CB 0.146 42.221 42.059 0.028 0.000 1.119 48 L HN -0.009 nan 8.230 nan 0.000 0.485 49 P HA 0.104 nan 4.420 nan 0.000 0.280 49 P C -0.742 176.584 177.300 0.044 0.000 1.386 49 P CA -0.106 63.015 63.100 0.035 0.000 0.899 49 P CB 1.160 32.880 31.700 0.033 0.000 1.098 50 S N 2.145 117.872 115.700 0.046 0.000 2.593 50 S HA 0.596 5.066 4.470 -0.000 0.000 0.297 50 S C 1.674 176.298 174.600 0.039 0.000 1.112 50 S CA -0.302 57.932 58.200 0.058 0.000 1.043 50 S CB 0.862 64.108 63.200 0.077 0.000 1.054 50 S HN 0.405 nan 8.310 nan 0.000 0.516 51 G N 1.683 110.504 108.800 0.036 0.000 2.396 51 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 51 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 51 G C 1.049 175.949 174.900 -0.001 0.000 1.166 51 G CA 1.025 46.135 45.100 0.017 0.000 0.793 51 G HN 0.850 nan 8.290 nan 0.000 0.533 52 E N -0.896 119.294 120.200 -0.018 0.000 2.216 52 E HA 0.201 4.551 4.350 -0.000 0.000 0.192 52 E C 2.179 178.770 176.600 -0.014 0.000 0.973 52 E CA 0.423 56.801 56.400 -0.035 0.000 0.851 52 E CB -0.078 29.567 29.700 -0.091 0.000 0.804 52 E HN 0.380 nan 8.360 nan 0.000 0.477 53 M N -0.527 119.076 119.600 0.005 0.000 2.538 53 M HA 0.300 4.780 4.480 -0.000 0.000 0.259 53 M C 1.518 177.832 176.300 0.023 0.000 1.217 53 M CA 0.778 56.089 55.300 0.018 0.000 1.131 53 M CB 1.186 33.806 32.600 0.034 0.000 1.382 53 M HN 0.432 nan 8.290 nan 0.000 0.520 54 G N 1.674 110.490 108.800 0.026 0.000 3.078 54 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.227 54 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.227 54 G C 0.538 175.456 174.900 0.030 0.000 1.306 54 G CA 0.437 45.552 45.100 0.025 0.000 0.841 54 G HN 0.386 nan 8.290 nan 0.000 0.530 55 R N 1.451 121.969 120.500 0.030 0.000 2.272 55 R HA 0.599 4.939 4.340 -0.000 0.000 0.323 55 R C 0.090 176.415 176.300 0.041 0.000 1.002 55 R CA -0.042 56.077 56.100 0.032 0.000 0.900 55 R CB 0.830 31.145 30.300 0.025 0.000 1.151 55 R HN 0.740 nan 8.270 nan 0.000 0.507 56 K N 0.170 120.598 120.400 0.047 0.000 2.346 56 K HA 0.607 4.927 4.320 -0.000 0.000 0.238 56 K C -1.127 175.502 176.600 0.048 0.000 1.039 56 K CA -0.908 55.415 56.287 0.059 0.000 0.861 56 K CB 1.523 34.075 32.500 0.087 0.000 1.278 56 K HN 0.010 nan 8.250 nan 0.000 0.460 57 D N 0.302 120.733 120.400 0.052 0.000 2.505 57 D HA 0.407 5.046 4.640 -0.000 0.000 0.249 57 D C -1.637 174.673 176.300 0.018 0.000 1.082 57 D CA -0.330 53.693 54.000 0.039 0.000 0.839 57 D CB 1.689 42.520 40.800 0.051 0.000 1.317 57 D HN 0.523 nan 8.370 nan 0.000 0.497 58 L N 3.582 124.808 121.223 0.006 0.000 2.457 58 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 58 L C -1.358 175.499 176.870 -0.023 0.000 0.979 58 L CA -0.427 54.400 54.840 -0.022 0.000 0.857 58 L CB 0.643 42.684 42.059 -0.030 0.000 1.213 58 L HN 0.350 nan 8.230 nan 0.000 0.418 59 I N 3.845 124.396 120.570 -0.032 0.000 2.428 59 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 59 I C -0.136 175.947 176.117 -0.055 0.000 0.985 59 I CA -0.532 60.746 61.300 -0.037 0.000 1.260 59 I CB 1.432 39.410 38.000 -0.037 0.000 1.389 59 I HN 0.471 nan 8.210 nan 0.000 0.484 60 K N 6.279 126.645 120.400 -0.057 0.000 2.559 60 K HA 0.605 4.925 4.320 -0.000 0.000 0.249 60 K C -1.400 175.148 176.600 -0.087 0.000 0.958 60 K CA -0.478 55.764 56.287 -0.074 0.000 0.901 60 K CB 1.329 33.790 32.500 -0.065 0.000 1.124 60 K HN 0.448 nan 8.250 nan 0.000 0.437 61 I N 1.793 122.294 120.570 -0.115 0.000 2.404 61 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 61 I C 0.088 176.095 176.117 -0.183 0.000 0.992 61 I CA -0.633 60.589 61.300 -0.130 0.000 1.149 61 I CB 1.767 39.691 38.000 -0.126 0.000 1.315 61 I HN 0.374 nan 8.210 nan 0.000 0.446 62 E N 5.636 125.740 120.200 -0.160 0.000 2.216 62 E HA 0.254 4.604 4.350 -0.000 0.000 0.279 62 E C -0.461 176.026 176.600 -0.188 0.000 0.997 62 E CA -0.327 55.969 56.400 -0.173 0.000 0.817 62 E CB 0.706 30.334 29.700 -0.119 0.000 1.096 62 E HN 0.616 nan 8.360 nan 0.000 0.393 63 N N 1.507 120.073 118.700 -0.224 0.000 2.721 63 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 63 N C -0.836 174.548 175.510 -0.210 0.000 1.072 63 N CA 0.996 53.945 53.050 -0.168 0.000 0.710 63 N CB -1.115 37.332 38.487 -0.067 0.000 0.993 63 N HN 0.319 nan 8.380 nan 0.000 0.547 64 T N 0.249 114.522 114.554 -0.468 0.000 3.032 64 T HA 0.658 5.008 4.350 -0.000 0.000 0.312 64 T C -1.231 173.083 174.700 -0.643 0.000 1.078 64 T CA -0.410 61.472 62.100 -0.363 0.000 1.028 64 T CB 0.899 69.642 68.868 -0.208 0.000 1.091 64 T HN 0.117 nan 8.240 nan 0.000 0.457 65 F N 2.883 122.819 119.950 -0.024 0.000 2.551 65 F HA 0.665 5.192 4.527 -0.000 0.000 0.316 65 F C -0.382 175.403 175.800 -0.025 0.000 1.089 65 F CA -1.075 56.910 58.000 -0.025 0.000 0.915 65 F CB 1.671 40.658 39.000 -0.021 0.000 1.186 65 F HN 0.167 nan 8.300 nan 0.000 0.456 66 L N 2.264 123.575 121.223 0.147 0.000 2.313 66 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 66 L C 0.288 177.190 176.870 0.052 0.000 1.013 66 L CA -0.894 53.982 54.840 0.060 0.000 0.816 66 L CB 1.882 43.942 42.059 0.001 0.000 1.236 66 L HN 0.746 nan 8.230 nan 0.000 0.419 67 S N 1.278 116.997 115.700 0.033 0.000 2.559 67 S HA -0.063 4.407 4.470 -0.000 0.000 0.282 67 S C 1.222 175.825 174.600 0.005 0.000 1.336 67 S CA 0.183 58.394 58.200 0.019 0.000 1.037 67 S CB 0.951 64.159 63.200 0.013 0.000 0.853 67 S HN 0.764 nan 8.310 nan 0.000 0.523 68 E N 1.862 122.064 120.200 0.003 0.000 2.118 68 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 68 E C 1.306 177.899 176.600 -0.011 0.000 0.992 68 E CA 1.989 58.387 56.400 -0.004 0.000 0.804 68 E CB -0.833 28.865 29.700 -0.003 0.000 0.741 68 E HN 0.732 nan 8.360 nan 0.000 0.458 69 D N 0.393 120.789 120.400 -0.006 0.000 2.104 69 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 69 D C 1.984 178.270 176.300 -0.024 0.000 0.994 69 D CA 1.548 55.545 54.000 -0.005 0.000 0.830 69 D CB -0.223 40.582 40.800 0.008 0.000 0.959 69 D HN 0.292 nan 8.370 nan 0.000 0.452 70 Q N -0.101 119.679 119.800 -0.033 0.000 2.047 70 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 70 Q C 2.380 178.300 176.000 -0.134 0.000 1.005 70 Q CA 1.878 57.632 55.803 -0.082 0.000 0.866 70 Q CB -0.222 28.479 28.738 -0.062 0.000 0.938 70 Q HN 0.179 nan 8.270 nan 0.000 0.414 71 V N 1.068 120.932 119.914 -0.084 0.000 2.343 71 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 71 V C 1.448 177.502 176.094 -0.067 0.000 1.051 71 V CA 2.000 64.254 62.300 -0.077 0.000 1.036 71 V CB -0.597 31.204 31.823 -0.038 0.000 0.654 71 V HN 0.374 nan 8.190 nan 0.000 0.451 72 D N -0.636 119.737 120.400 -0.045 0.000 2.178 72 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 72 D C 2.298 178.579 176.300 -0.032 0.000 0.974 72 D CA 0.696 54.679 54.000 -0.030 0.000 0.841 72 D CB -0.294 40.497 40.800 -0.014 0.000 0.953 72 D HN 0.292 nan 8.370 nan 0.000 0.478 73 Q N 0.186 119.955 119.800 -0.051 0.000 2.181 73 Q HA -0.064 4.276 4.340 -0.000 0.000 0.205 73 Q C 2.163 178.148 176.000 -0.025 0.000 0.980 73 Q CA 0.637 56.420 55.803 -0.032 0.000 0.862 73 Q CB -0.322 28.358 28.738 -0.096 0.000 0.905 73 Q HN 0.436 nan 8.270 nan 0.000 0.429 74 L N -1.124 120.040 121.223 -0.098 0.000 2.599 74 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 74 L C 2.078 178.982 176.870 0.057 0.000 1.141 74 L CA 0.423 55.257 54.840 -0.010 0.000 0.877 74 L CB -0.665 41.343 42.059 -0.086 0.000 1.009 74 L HN -0.020 nan 8.230 nan 0.000 0.447 75 A N 0.888 123.708 122.820 0.000 0.000 1.940 75 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 75 A C 2.326 179.873 177.584 -0.062 0.000 1.176 75 A CA 1.244 53.268 52.037 -0.023 0.000 0.631 75 A CB -0.449 18.528 19.000 -0.038 0.000 0.814 75 A HN 0.348 nan 8.150 nan 0.000 0.446 76 L N -1.771 119.368 121.223 -0.141 0.000 2.012 76 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 76 L C 2.495 179.189 176.870 -0.293 0.000 1.073 76 L CA 2.167 56.813 54.840 -0.323 0.000 0.748 76 L CB -0.737 40.963 42.059 -0.598 0.000 0.891 76 L HN 0.575 nan 8.230 nan 0.000 0.431 77 Y N -0.495 119.851 120.300 0.077 0.000 2.217 77 Y HA 0.176 4.726 4.550 -0.000 0.000 0.286 77 Y C 1.636 177.573 175.900 0.062 0.000 1.117 77 Y CA 0.445 58.597 58.100 0.087 0.000 1.113 77 Y CB -0.530 38.008 38.460 0.130 0.000 1.053 77 Y HN 0.033 nan 8.280 nan 0.000 0.501 78 A N 2.108 125.066 122.820 0.231 0.000 3.000 78 A HA 0.317 4.637 4.320 -0.000 0.000 0.315 78 A C -1.973 175.656 177.584 0.076 0.000 1.434 78 A CA -1.271 50.845 52.037 0.131 0.000 1.108 78 A CB -0.453 18.615 19.000 0.115 0.000 1.171 78 A HN 0.173 nan 8.150 nan 0.000 0.524 79 P HA -0.107 nan 4.420 nan 0.000 0.237 79 P C 0.368 177.680 177.300 0.021 0.000 1.178 79 P CA 0.886 63.996 63.100 0.017 0.000 0.766 79 P CB 0.313 32.011 31.700 -0.004 0.000 0.876 80 Q N -1.833 117.990 119.800 0.039 0.000 2.171 80 Q HA 0.475 4.814 4.340 -0.000 0.000 0.218 80 Q C 0.745 176.794 176.000 0.082 0.000 0.822 80 Q CA -0.391 55.438 55.803 0.043 0.000 0.987 80 Q CB -0.405 28.349 28.738 0.028 0.000 1.144 80 Q HN -0.007 nan 8.270 nan 0.000 0.494 81 A N 0.925 123.790 122.820 0.076 0.000 2.409 81 A HA 0.487 4.807 4.320 -0.000 0.000 0.246 81 A C -0.028 177.600 177.584 0.073 0.000 1.099 81 A CA 0.312 52.397 52.037 0.079 0.000 0.789 81 A CB 0.189 19.215 19.000 0.044 0.000 1.053 81 A HN 0.270 nan 8.150 nan 0.000 0.503 82 T N 1.024 115.601 114.554 0.039 0.000 2.963 82 T HA 0.418 4.767 4.350 -0.000 0.000 0.328 82 T C -0.618 174.067 174.700 -0.024 0.000 1.048 82 T CA -0.407 61.707 62.100 0.023 0.000 1.033 82 T CB 0.695 69.590 68.868 0.045 0.000 1.010 82 T HN 0.453 nan 8.240 nan 0.000 0.469 83 V N 4.614 124.521 119.914 -0.012 0.000 2.470 83 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 83 V C 0.119 176.209 176.094 -0.007 0.000 1.040 83 V CA -0.544 61.744 62.300 -0.019 0.000 1.008 83 V CB 0.114 31.930 31.823 -0.012 0.000 0.990 83 V HN 0.736 nan 8.190 nan 0.000 0.477 84 N N 5.351 124.041 118.700 -0.016 0.000 2.443 84 N HA 0.401 5.141 4.740 -0.000 0.000 0.269 84 N C -0.177 175.353 175.510 0.032 0.000 0.985 84 N CA -0.576 52.476 53.050 0.004 0.000 0.921 84 N CB 1.854 40.331 38.487 -0.017 0.000 1.195 84 N HN 0.545 nan 8.380 nan 0.000 0.492 85 R N 1.523 122.079 120.500 0.093 0.000 2.679 85 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 85 R C -0.108 176.298 176.300 0.177 0.000 1.076 85 R CA 0.001 56.233 56.100 0.220 0.000 1.160 85 R CB 0.865 31.341 30.300 0.295 0.000 1.054 85 R HN 0.514 nan 8.270 nan 0.000 0.507 86 I N 0.878 121.597 120.570 0.248 0.000 2.685 86 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 86 I C -1.281 174.951 176.117 0.190 0.000 1.292 86 I CA -0.524 60.856 61.300 0.134 0.000 1.050 86 I CB 2.418 40.430 38.000 0.020 0.000 1.301 86 I HN 0.440 nan 8.210 nan 0.000 0.425 87 D N 5.973 126.463 120.400 0.151 0.000 2.780 87 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 87 D C -0.641 175.723 176.300 0.107 0.000 1.135 87 D CA -0.063 54.020 54.000 0.139 0.000 0.859 87 D CB 1.834 42.712 40.800 0.130 0.000 1.530 87 D HN 0.551 nan 8.370 nan 0.000 0.493 88 N N 3.501 122.268 118.700 0.111 0.000 2.671 88 N HA -0.257 4.483 4.740 -0.000 0.000 0.261 88 N C -0.281 175.424 175.510 0.326 0.000 1.053 88 N CA 0.580 53.766 53.050 0.226 0.000 0.732 88 N CB -1.369 37.219 38.487 0.168 0.000 0.887 88 N HN 0.644 nan 8.380 nan 0.000 0.546 89 Y N -2.731 117.587 120.300 0.031 0.000 3.769 89 Y HA -0.324 4.226 4.550 -0.000 0.000 0.214 89 Y C 0.773 176.690 175.900 0.027 0.000 1.142 89 Y CA 1.514 59.629 58.100 0.025 0.000 1.543 89 Y CB -1.258 37.214 38.460 0.021 0.000 1.467 89 Y HN 0.503 nan 8.280 nan 0.000 0.620 90 E N -0.673 119.612 120.200 0.142 0.000 2.408 90 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 90 E C -0.731 175.913 176.600 0.073 0.000 0.935 90 E CA -0.890 55.571 56.400 0.101 0.000 0.775 90 E CB 2.112 31.868 29.700 0.094 0.000 1.277 90 E HN -0.049 nan 8.360 nan 0.000 0.455 91 V N 2.480 122.428 119.914 0.057 0.000 2.242 91 V HA 0.044 4.164 4.120 -0.000 0.000 0.242 91 V C 1.105 177.227 176.094 0.046 0.000 1.240 91 V CA -0.090 62.237 62.300 0.046 0.000 1.211 91 V CB 0.073 31.916 31.823 0.032 0.000 1.338 91 V HN 0.513 nan 8.190 nan 0.000 0.499 92 V N 3.601 123.550 119.914 0.058 0.000 3.383 92 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 92 V C 1.264 177.376 176.094 0.030 0.000 1.181 92 V CA 1.629 63.955 62.300 0.043 0.000 1.171 92 V CB -0.434 31.418 31.823 0.047 0.000 0.800 92 V HN 1.164 nan 8.190 nan 0.000 0.515 93 G N -0.423 108.399 108.800 0.036 0.000 2.226 93 G HA2 0.108 4.067 3.960 -0.000 0.000 0.257 93 G HA3 0.108 4.067 3.960 -0.000 0.000 0.257 93 G C -0.921 173.997 174.900 0.030 0.000 1.732 93 G CA -0.879 44.237 45.100 0.026 0.000 0.914 93 G HN 0.140 nan 8.290 nan 0.000 0.742 94 K N 0.307 120.720 120.400 0.021 0.000 2.138 94 K HA 0.769 5.089 4.320 -0.000 0.000 0.251 94 K C 0.301 176.912 176.600 0.018 0.000 1.015 94 K CA -0.230 56.069 56.287 0.019 0.000 0.917 94 K CB 1.216 33.727 32.500 0.019 0.000 1.021 94 K HN 0.438 nan 8.250 nan 0.000 0.485 95 S N -0.189 115.521 115.700 0.016 0.000 2.607 95 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 95 S C -1.798 172.808 174.600 0.011 0.000 1.148 95 S CA -0.761 57.446 58.200 0.012 0.000 0.833 95 S CB 1.527 64.735 63.200 0.014 0.000 1.130 95 S HN 0.473 nan 8.310 nan 0.000 0.470 96 R N 1.781 122.285 120.500 0.006 0.000 2.604 96 R HA 0.566 4.906 4.340 -0.000 0.000 0.281 96 R C -2.961 173.337 176.300 -0.002 0.000 1.020 96 R CA -1.762 54.342 56.100 0.006 0.000 0.899 96 R CB 1.527 31.832 30.300 0.009 0.000 1.205 96 R HN 0.360 nan 8.270 nan 0.000 0.450 97 P HA 0.176 nan 4.420 nan 0.000 0.271 97 P C -0.918 176.375 177.300 -0.013 0.000 1.226 97 P CA -0.093 63.000 63.100 -0.013 0.000 0.765 97 P CB 1.276 32.970 31.700 -0.010 0.000 0.835 98 S N 2.955 118.646 115.700 -0.015 0.000 2.478 98 S HA 0.274 4.744 4.470 -0.000 0.000 0.312 98 S C -0.074 174.515 174.600 -0.019 0.000 1.094 98 S CA -0.654 57.536 58.200 -0.016 0.000 1.081 98 S CB 0.467 63.660 63.200 -0.012 0.000 1.007 98 S HN 0.410 nan 8.310 nan 0.000 0.475 99 L N 6.782 127.989 121.223 -0.027 0.000 2.771 99 L HA 0.088 4.427 4.340 -0.000 0.000 0.278 99 L C -2.084 174.777 176.870 -0.016 0.000 1.175 99 L CA -0.325 54.496 54.840 -0.032 0.000 0.973 99 L CB -0.181 41.850 42.059 -0.045 0.000 1.286 99 L HN 0.416 nan 8.230 nan 0.000 0.481 100 P HA 0.074 nan 4.420 nan 0.000 0.285 100 P C -0.012 177.297 177.300 0.015 0.000 1.282 100 P CA -0.158 62.948 63.100 0.011 0.000 0.778 100 P CB 0.483 32.201 31.700 0.029 0.000 1.222 101 E N -1.472 118.742 120.200 0.023 0.000 2.201 101 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 101 E C 0.655 177.281 176.600 0.043 0.000 0.957 101 E CA 0.675 57.090 56.400 0.025 0.000 0.858 101 E CB 0.128 29.838 29.700 0.018 0.000 0.816 101 E HN 0.169 nan 8.360 nan 0.000 0.475 102 R N -0.102 120.431 120.500 0.056 0.000 2.774 102 R HA 0.627 4.967 4.340 -0.000 0.000 0.272 102 R C -1.304 175.064 176.300 0.114 0.000 1.000 102 R CA -0.727 55.422 56.100 0.083 0.000 0.906 102 R CB 1.700 32.033 30.300 0.055 0.000 1.227 102 R HN 0.003 nan 8.270 nan 0.000 0.468 103 I N 2.035 122.709 120.570 0.173 0.000 2.542 103 I HA 0.239 4.409 4.170 -0.000 0.000 0.278 103 I C -1.172 175.093 176.117 0.247 0.000 1.069 103 I CA -0.540 60.886 61.300 0.210 0.000 1.100 103 I CB 1.894 40.027 38.000 0.221 0.000 1.204 103 I HN 0.472 nan 8.210 nan 0.000 0.470 104 D N 3.568 124.078 120.400 0.183 0.000 2.340 104 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 104 D C 0.636 177.036 176.300 0.168 0.000 1.080 104 D CA -0.108 53.986 54.000 0.155 0.000 0.971 104 D CB 0.642 41.505 40.800 0.106 0.000 1.137 104 D HN 0.514 nan 8.370 nan 0.000 0.475 105 N N -1.273 117.511 118.700 0.139 0.000 2.922 105 N HA -0.276 4.464 4.740 -0.000 0.000 0.224 105 N C 1.018 176.569 175.510 0.068 0.000 0.833 105 N CA 1.533 54.641 53.050 0.098 0.000 1.103 105 N CB -0.769 37.765 38.487 0.078 0.000 1.000 105 N HN 0.274 nan 8.380 nan 0.000 0.621 106 V N -3.325 116.647 119.914 0.098 0.000 2.949 106 V HA 0.295 4.415 4.120 -0.000 0.000 0.245 106 V C 1.218 177.362 176.094 0.083 0.000 1.086 106 V CA 0.273 62.581 62.300 0.013 0.000 1.097 106 V CB -0.112 31.654 31.823 -0.095 0.000 0.762 106 V HN 0.195 nan 8.190 nan 0.000 0.470 107 L N 1.249 122.584 121.223 0.187 0.000 2.476 107 L HA 0.338 4.678 4.340 -0.000 0.000 0.264 107 L C -0.353 176.662 176.870 0.241 0.000 1.224 107 L CA 0.349 55.312 54.840 0.205 0.000 0.821 107 L CB 1.417 43.661 42.059 0.309 0.000 1.101 107 L HN 0.157 nan 8.230 nan 0.000 0.488 108 V N 0.827 120.836 119.914 0.159 0.000 2.638 108 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 108 V C -0.230 175.987 176.094 0.204 0.000 1.052 108 V CA -0.850 61.555 62.300 0.175 0.000 0.885 108 V CB 1.889 33.734 31.823 0.036 0.000 0.999 108 V HN 0.893 nan 8.190 nan 0.000 0.424 109 C N 7.361 126.907 119.300 0.410 0.000 2.629 109 C HA 0.299 4.759 4.460 -0.000 0.000 0.410 109 C C -0.457 174.601 174.990 0.112 0.000 1.339 109 C CA -0.878 58.373 59.018 0.387 0.000 1.810 109 C CB 0.574 28.564 27.740 0.417 0.000 2.549 109 C HN 0.843 nan 8.230 nan 0.000 0.589 110 P HA -0.090 nan 4.420 nan 0.000 0.220 110 P C 0.053 177.230 177.300 -0.206 0.000 1.148 110 P CA 1.019 63.830 63.100 -0.482 0.000 0.803 110 P CB -0.155 30.788 31.700 -1.263 0.000 0.782 111 N N -0.039 118.601 118.700 -0.101 0.000 2.416 111 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 111 N C 0.857 176.357 175.510 -0.017 0.000 1.195 111 N CA 0.262 53.363 53.050 0.086 0.000 0.943 111 N CB 0.063 38.681 38.487 0.218 0.000 1.115 111 N HN -0.083 nan 8.380 nan 0.000 0.481 112 S N 2.281 118.031 115.700 0.082 0.000 2.603 112 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 112 S C 1.083 175.711 174.600 0.046 0.000 0.972 112 S CA 0.339 58.630 58.200 0.152 0.000 0.935 112 S CB -0.138 63.139 63.200 0.128 0.000 0.769 112 S HN 0.635 nan 8.310 nan 0.000 0.536 113 N N 0.226 118.905 118.700 -0.034 0.000 2.205 113 N HA 0.172 4.911 4.740 -0.000 0.000 0.201 113 N C 0.172 175.618 175.510 -0.106 0.000 1.128 113 N CA -0.276 52.751 53.050 -0.038 0.000 0.867 113 N CB 0.515 39.002 38.487 0.001 0.000 0.996 113 N HN 0.508 nan 8.380 nan 0.000 0.503 114 C N 0.479 119.640 119.300 -0.231 0.000 2.611 114 C HA 0.091 4.551 4.460 -0.000 0.000 0.416 114 C C 2.154 176.993 174.990 -0.251 0.000 1.366 114 C CA -0.511 58.364 59.018 -0.238 0.000 1.761 114 C CB -0.973 26.583 27.740 -0.306 0.000 2.619 114 C HN 0.494 nan 8.230 nan 0.000 0.606 115 I N 4.704 125.179 120.570 -0.159 0.000 3.001 115 I HA -0.034 4.136 4.170 -0.000 0.000 0.268 115 I C 2.388 178.375 176.117 -0.217 0.000 1.267 115 I CA 1.917 63.125 61.300 -0.153 0.000 1.472 115 I CB -0.163 37.762 38.000 -0.125 0.000 1.089 115 I HN 0.911 nan 8.210 nan 0.000 0.468 116 S N -1.312 114.206 115.700 -0.302 0.000 2.469 116 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 116 S C 1.905 176.520 174.600 0.025 0.000 0.998 116 S CA 1.088 59.120 58.200 -0.280 0.000 0.957 116 S CB -1.020 62.034 63.200 -0.243 0.000 0.764 116 S HN 0.658 nan 8.310 nan 0.000 0.514 117 H N 0.504 119.517 119.070 -0.095 0.000 2.403 117 H HA 0.259 4.815 4.556 -0.000 0.000 0.298 117 H C 2.301 177.598 175.328 -0.053 0.000 1.059 117 H CA 0.833 56.849 56.048 -0.053 0.000 1.363 117 H CB 0.043 29.788 29.762 -0.029 0.000 1.410 117 H HN 0.618 nan 8.280 nan 0.000 0.528 118 A N 0.404 123.266 122.820 0.070 0.000 2.252 118 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 118 A C 0.534 178.111 177.584 -0.012 0.000 1.188 118 A CA 0.034 52.083 52.037 0.020 0.000 0.863 118 A CB 0.535 19.544 19.000 0.015 0.000 0.893 118 A HN 0.143 nan 8.150 nan 0.000 0.495 119 E N 0.474 120.652 120.200 -0.037 0.000 2.232 119 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 119 E C -2.685 173.883 176.600 -0.055 0.000 0.973 119 E CA -2.263 54.104 56.400 -0.055 0.000 0.849 119 E CB 0.739 30.385 29.700 -0.090 0.000 1.198 119 E HN 0.027 nan 8.360 nan 0.000 0.407 120 P HA 0.092 nan 4.420 nan 0.000 0.244 120 P C -0.418 176.864 177.300 -0.030 0.000 1.769 120 P CA -0.037 63.046 63.100 -0.028 0.000 1.102 120 P CB -0.191 31.500 31.700 -0.015 0.000 1.937 121 V N -0.420 119.465 119.914 -0.047 0.000 3.102 121 V HA 0.684 4.804 4.120 -0.000 0.000 0.312 121 V C 0.118 176.225 176.094 0.022 0.000 1.135 121 V CA -1.340 60.941 62.300 -0.031 0.000 1.022 121 V CB 1.749 33.468 31.823 -0.174 0.000 1.056 121 V HN 0.327 nan 8.190 nan 0.000 0.436 122 S N 1.935 117.686 115.700 0.085 0.000 2.411 122 S HA 0.382 4.852 4.470 -0.000 0.000 0.294 122 S C 0.374 175.068 174.600 0.156 0.000 1.115 122 S CA 0.191 58.453 58.200 0.104 0.000 1.071 122 S CB -0.006 63.250 63.200 0.094 0.000 0.967 122 S HN 1.971 nan 8.310 nan 0.000 0.488 123 S N 4.165 119.947 115.700 0.137 0.000 2.544 123 S HA 0.276 4.746 4.470 -0.000 0.000 0.290 123 S C 0.101 174.735 174.600 0.058 0.000 1.276 123 S CA -0.496 57.781 58.200 0.127 0.000 1.075 123 S CB 0.510 63.856 63.200 0.245 0.000 0.849 123 S HN 0.792 nan 8.310 nan 0.000 0.494 124 S N 2.669 118.271 115.700 -0.162 0.000 2.532 124 S HA 0.750 5.220 4.470 -0.000 0.000 0.299 124 S C -1.475 172.847 174.600 -0.463 0.000 1.105 124 S CA -0.780 57.319 58.200 -0.168 0.000 1.018 124 S CB 0.181 63.297 63.200 -0.141 0.000 1.021 124 S HN 0.618 nan 8.310 nan 0.000 0.483 125 F N 2.294 122.284 119.950 0.068 0.000 2.547 125 F HA 0.655 5.182 4.527 -0.000 0.000 0.316 125 F C 0.428 176.252 175.800 0.041 0.000 1.121 125 F CA -0.799 57.242 58.000 0.067 0.000 0.911 125 F CB 1.878 40.935 39.000 0.095 0.000 1.179 125 F HN 0.686 nan 8.300 nan 0.000 0.443 126 A N 2.572 125.502 122.820 0.183 0.000 2.409 126 A HA 0.621 4.941 4.320 -0.000 0.000 0.262 126 A C -0.696 176.964 177.584 0.126 0.000 1.113 126 A CA -0.445 51.659 52.037 0.112 0.000 0.790 126 A CB 0.351 19.384 19.000 0.056 0.000 1.046 126 A HN 0.551 nan 8.150 nan 0.000 0.496 127 V N 4.171 124.134 119.914 0.083 0.000 2.350 127 V HA 0.517 4.637 4.120 -0.000 0.000 0.276 127 V C 0.418 176.529 176.094 0.028 0.000 1.028 127 V CA -0.323 62.010 62.300 0.055 0.000 0.860 127 V CB 0.669 32.513 31.823 0.034 0.000 0.990 127 V HN 0.984 nan 8.190 nan 0.000 0.453 128 R N 4.375 124.890 120.500 0.024 0.000 2.628 128 R HA 0.615 4.955 4.340 -0.000 0.000 0.288 128 R C -0.733 175.567 176.300 0.000 0.000 0.980 128 R CA -0.864 55.242 56.100 0.010 0.000 0.891 128 R CB 1.864 32.172 30.300 0.014 0.000 1.188 128 R HN 0.603 nan 8.270 nan 0.000 0.450 129 K N 2.352 122.746 120.400 -0.010 0.000 2.144 129 K HA 0.277 4.597 4.320 -0.000 0.000 0.270 129 K C -0.313 176.285 176.600 -0.004 0.000 1.005 129 K CA -0.447 55.830 56.287 -0.018 0.000 0.932 129 K CB 0.925 33.409 32.500 -0.027 0.000 1.021 129 K HN 0.680 nan 8.250 nan 0.000 0.462 130 R N 2.990 123.491 120.500 0.001 0.000 2.688 130 R HA 0.203 4.543 4.340 -0.000 0.000 0.396 130 R C -0.460 175.846 176.300 0.010 0.000 1.081 130 R CA 0.244 56.349 56.100 0.009 0.000 1.093 130 R CB 0.908 31.218 30.300 0.018 0.000 1.338 130 R HN 0.853 nan 8.270 nan 0.000 0.613 131 A N 1.091 123.912 122.820 0.003 0.000 2.744 131 A HA -0.294 4.026 4.320 -0.000 0.000 0.300 131 A C 0.662 178.253 177.584 0.011 0.000 1.512 131 A CA 1.754 53.793 52.037 0.003 0.000 0.851 131 A CB -1.104 17.898 19.000 0.003 0.000 0.987 131 A HN 0.692 nan 8.150 nan 0.000 0.507 132 N N -1.597 117.116 118.700 0.021 0.000 2.323 132 N HA 0.016 4.756 4.740 -0.000 0.000 0.318 132 N C -0.465 175.088 175.510 0.072 0.000 0.772 132 N CA 0.739 53.810 53.050 0.036 0.000 0.619 132 N CB 0.538 39.044 38.487 0.032 0.000 2.293 132 N HN 0.914 nan 8.380 nan 0.000 1.086 133 D N 0.651 121.099 120.400 0.079 0.000 2.599 133 D HA 0.255 4.895 4.640 -0.000 0.000 0.252 133 D C -0.583 175.763 176.300 0.076 0.000 1.232 133 D CA -0.466 53.633 54.000 0.165 0.000 0.819 133 D CB 1.898 42.849 40.800 0.251 0.000 1.401 133 D HN -0.137 nan 8.370 nan 0.000 0.429 134 I N -0.001 120.545 120.570 -0.040 0.000 2.428 134 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 134 I C 0.502 176.668 176.117 0.081 0.000 1.019 134 I CA -0.706 60.566 61.300 -0.046 0.000 1.351 134 I CB 0.870 38.760 38.000 -0.183 0.000 1.412 134 I HN 0.493 nan 8.210 nan 0.000 0.513 135 A N 7.607 130.460 122.820 0.055 0.000 2.301 135 A HA 0.785 5.105 4.320 -0.000 0.000 0.312 135 A C -0.421 177.209 177.584 0.078 0.000 1.182 135 A CA -0.596 51.484 52.037 0.072 0.000 0.826 135 A CB 0.803 19.831 19.000 0.047 0.000 1.134 135 A HN 0.737 nan 8.150 nan 0.000 0.501 136 L N 2.103 123.389 121.223 0.105 0.000 2.343 136 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 136 L C 0.004 177.058 176.870 0.307 0.000 0.996 136 L CA -0.482 54.453 54.840 0.159 0.000 0.831 136 L CB 1.624 43.664 42.059 -0.032 0.000 1.232 136 L HN 0.739 nan 8.230 nan 0.000 0.413 137 K N 2.655 123.249 120.400 0.322 0.000 2.240 137 K HA 0.320 4.640 4.320 -0.000 0.000 0.271 137 K C -0.503 176.289 176.600 0.321 0.000 1.018 137 K CA -0.523 55.928 56.287 0.273 0.000 0.874 137 K CB 1.437 33.995 32.500 0.097 0.000 1.098 137 K HN 0.707 nan 8.250 nan 0.000 0.458 138 C N 5.078 124.576 119.300 0.330 0.000 2.634 138 C HA 0.030 4.490 4.460 -0.000 0.000 0.418 138 C C 1.939 176.811 174.990 -0.196 0.000 1.373 138 C CA 0.054 58.991 59.018 -0.135 0.000 1.756 138 C CB -0.259 27.578 27.740 0.163 0.000 2.589 138 C HN 1.067 nan 8.230 nan 0.000 0.602 139 K N 2.862 123.023 120.400 -0.397 0.000 2.113 139 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 139 K C 0.826 177.130 176.600 -0.494 0.000 1.047 139 K CA 2.275 58.278 56.287 -0.474 0.000 0.928 139 K CB -0.081 31.991 32.500 -0.713 0.000 0.716 139 K HN 0.911 nan 8.250 nan 0.000 0.446 140 Y N -0.755 119.472 120.300 -0.121 0.000 2.351 140 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 140 Y C 2.607 178.480 175.900 -0.044 0.000 1.153 140 Y CA 0.601 58.657 58.100 -0.073 0.000 1.193 140 Y CB -0.448 37.967 38.460 -0.076 0.000 1.187 140 Y HN 0.271 nan 8.280 nan 0.000 0.524 141 C N -0.093 119.296 119.300 0.147 0.000 2.539 141 C HA 0.163 4.622 4.460 -0.000 0.000 0.268 141 C C 0.945 175.967 174.990 0.053 0.000 1.395 141 C CA 0.037 59.109 59.018 0.091 0.000 1.757 141 C CB -1.144 26.659 27.740 0.106 0.000 1.851 141 C HN 0.660 nan 8.230 nan 0.000 0.545 142 E N -0.452 119.770 120.200 0.037 0.000 2.971 142 E HA -0.176 4.174 4.350 -0.000 0.000 0.278 142 E C -0.605 175.986 176.600 -0.014 0.000 1.009 142 E CA 0.669 57.069 56.400 0.001 0.000 0.862 142 E CB -0.768 28.922 29.700 -0.016 0.000 1.436 142 E HN 0.627 nan 8.360 nan 0.000 0.434 143 K N 1.262 121.661 120.400 -0.001 0.000 2.249 143 K HA 0.320 4.640 4.320 -0.000 0.000 0.280 143 K C 0.007 176.406 176.600 -0.334 0.000 1.033 143 K CA -0.091 56.079 56.287 -0.195 0.000 0.946 143 K CB 1.163 33.531 32.500 -0.220 0.000 1.005 143 K HN 0.149 nan 8.250 nan 0.000 0.469 144 E N 1.737 121.661 120.200 -0.460 0.000 2.191 144 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 144 E C -1.153 175.086 176.600 -0.603 0.000 0.972 144 E CA -0.417 55.788 56.400 -0.324 0.000 0.804 144 E CB 0.616 30.233 29.700 -0.139 0.000 1.110 144 E HN 0.306 nan 8.360 nan 0.000 0.394 145 F N 1.422 121.405 119.950 0.055 0.000 2.576 145 F HA 0.283 4.810 4.527 -0.000 0.000 0.313 145 F C 0.249 176.044 175.800 -0.008 0.000 1.078 145 F CA -1.110 56.897 58.000 0.012 0.000 0.921 145 F CB 2.086 41.079 39.000 -0.012 0.000 1.232 145 F HN 0.298 nan 8.300 nan 0.000 0.459 146 S N 1.904 117.712 115.700 0.180 0.000 2.549 146 S HA -0.017 4.453 4.470 -0.000 0.000 0.283 146 S C 1.502 176.122 174.600 0.033 0.000 1.320 146 S CA -0.408 57.844 58.200 0.087 0.000 1.058 146 S CB 0.189 63.403 63.200 0.023 0.000 0.882 146 S HN 0.830 nan 8.310 nan 0.000 0.498 147 H N 5.089 124.153 119.070 -0.011 0.000 2.387 147 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 147 H C 1.302 176.598 175.328 -0.053 0.000 1.099 147 H CA 1.936 57.947 56.048 -0.060 0.000 1.315 147 H CB -0.673 29.044 29.762 -0.074 0.000 1.380 147 H HN 0.645 nan 8.280 nan 0.000 0.513 148 N N 1.015 119.191 118.700 -0.874 0.000 2.094 148 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 148 N C 2.222 177.589 175.510 -0.239 0.000 1.023 148 N CA 1.660 54.369 53.050 -0.569 0.000 0.857 148 N CB -0.291 37.947 38.487 -0.415 0.000 1.013 148 N HN 0.321 nan 8.380 nan 0.000 0.426 149 V N 0.840 120.659 119.914 -0.158 0.000 2.407 149 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 149 V C 2.458 178.473 176.094 -0.132 0.000 1.041 149 V CA 0.923 63.166 62.300 -0.095 0.000 1.040 149 V CB -0.562 31.256 31.823 -0.009 0.000 0.671 149 V HN 0.062 nan 8.190 nan 0.000 0.455 150 V N -0.149 119.679 119.914 -0.143 0.000 2.515 150 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 150 V C 2.041 178.051 176.094 -0.139 0.000 1.058 150 V CA 1.488 63.663 62.300 -0.207 0.000 1.064 150 V CB -0.884 30.767 31.823 -0.287 0.000 0.675 150 V HN 0.464 nan 8.190 nan 0.000 0.461 151 L N 0.700 121.865 121.223 -0.095 0.000 2.591 151 L HA 0.405 4.745 4.340 -0.000 0.000 0.228 151 L C 1.427 178.282 176.870 -0.025 0.000 1.133 151 L CA 0.089 54.913 54.840 -0.026 0.000 0.880 151 L CB -0.590 41.477 42.059 0.013 0.000 1.033 151 L HN 0.232 nan 8.230 nan 0.000 0.450 152 A N 0.893 123.677 122.820 -0.060 0.000 2.567 152 A HA 0.072 4.392 4.320 -0.000 0.000 0.240 152 A C 0.532 178.095 177.584 -0.035 0.000 1.053 152 A CA -0.067 51.940 52.037 -0.050 0.000 0.755 152 A CB -0.102 18.858 19.000 -0.065 0.000 0.978 152 A HN 0.366 nan 8.150 nan 0.000 0.507 153 N N 0.000 118.688 118.700 -0.020 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 153 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667