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 1ht1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.720 174.700 0.033 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 T N 4.382 118.949 114.554 0.022 0.000 2.937 2 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 2 T C -0.866 173.831 174.700 -0.005 0.000 0.991 2 T CA -0.728 61.382 62.100 0.018 0.000 0.990 2 T CB 0.861 69.754 68.868 0.041 0.000 0.991 2 T HN 0.661 nan 8.240 nan 0.000 0.440 3 I N 3.819 124.382 120.570 -0.012 0.000 2.378 3 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 3 I C -0.216 175.895 176.117 -0.010 0.000 0.992 3 I CA -0.947 60.346 61.300 -0.011 0.000 1.154 3 I CB 1.473 39.477 38.000 0.005 0.000 1.315 3 I HN 0.356 nan 8.210 nan 0.000 0.448 4 V N 4.264 124.166 119.914 -0.021 0.000 2.604 4 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 4 V C -0.042 176.042 176.094 -0.016 0.000 1.043 4 V CA -0.664 61.623 62.300 -0.022 0.000 0.888 4 V CB 2.004 33.804 31.823 -0.038 0.000 0.995 4 V HN 0.803 nan 8.190 nan 0.000 0.429 5 S N 3.024 118.721 115.700 -0.004 0.000 2.733 5 S HA 0.768 5.238 4.470 -0.000 0.000 0.294 5 S C -0.989 173.617 174.600 0.011 0.000 1.149 5 S CA -0.365 57.839 58.200 0.007 0.000 1.034 5 S CB 1.309 64.521 63.200 0.019 0.000 1.015 5 S HN 0.543 nan 8.310 nan 0.000 0.486 6 V N 4.825 124.747 119.914 0.012 0.000 2.881 6 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 6 V C 0.048 176.166 176.094 0.039 0.000 1.070 6 V CA -0.996 61.315 62.300 0.019 0.000 0.976 6 V CB 1.999 33.825 31.823 0.006 0.000 1.038 6 V HN 0.841 nan 8.190 nan 0.000 0.446 7 R N 2.379 122.909 120.500 0.050 0.000 2.518 7 R HA 0.611 4.951 4.340 -0.000 0.000 0.296 7 R C -1.112 175.232 176.300 0.073 0.000 1.080 7 R CA -0.613 55.535 56.100 0.079 0.000 0.922 7 R CB 1.454 31.817 30.300 0.104 0.000 1.184 7 R HN 0.831 nan 8.270 nan 0.000 0.445 8 R N 2.701 123.243 120.500 0.070 0.000 2.673 8 R HA 0.269 4.609 4.340 -0.000 0.000 0.281 8 R C -0.608 175.716 176.300 0.039 0.000 0.991 8 R CA -0.756 55.377 56.100 0.055 0.000 0.896 8 R CB 1.347 31.672 30.300 0.041 0.000 1.201 8 R HN 0.875 nan 8.270 nan 0.000 0.457 9 N N 2.218 120.926 118.700 0.013 0.000 2.816 9 N HA -0.243 4.497 4.740 -0.000 0.000 0.308 9 N C 0.447 175.767 175.510 -0.317 0.000 1.147 9 N CA 1.254 54.265 53.050 -0.064 0.000 0.763 9 N CB -0.704 37.775 38.487 -0.013 0.000 1.008 9 N HN 1.046 nan 8.380 nan 0.000 0.582 10 G N 0.610 109.026 108.800 -0.641 0.000 2.296 10 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.282 10 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.282 10 G C -0.449 173.606 174.900 -1.408 0.000 1.014 10 G CA 0.794 44.904 45.100 -1.650 0.000 0.812 10 G HN 0.990 nan 8.290 nan 0.000 0.508 11 H N -1.654 117.073 119.070 -0.572 0.000 3.108 11 H HA 0.530 5.086 4.556 -0.000 0.000 0.329 11 H C -0.961 174.317 175.328 -0.082 0.000 0.978 11 H CA -0.450 55.447 56.048 -0.251 0.000 1.413 11 H CB 1.785 31.453 29.762 -0.155 0.000 1.670 11 H HN 0.211 nan 8.280 nan 0.000 0.512 12 V N 5.009 124.998 119.914 0.125 0.000 2.588 12 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 12 V C -0.363 175.787 176.094 0.094 0.000 1.042 12 V CA -0.590 61.792 62.300 0.137 0.000 0.877 12 V CB 1.782 33.727 31.823 0.202 0.000 0.996 12 V HN 0.539 nan 8.190 nan 0.000 0.425 13 V N 4.808 124.757 119.914 0.058 0.000 3.158 13 V HA 0.757 4.877 4.120 -0.000 0.000 0.315 13 V C -0.686 175.420 176.094 0.020 0.000 1.148 13 V CA -0.851 61.467 62.300 0.030 0.000 1.042 13 V CB 2.299 34.122 31.823 0.000 0.000 1.101 13 V HN 0.729 nan 8.190 nan 0.000 0.448 14 I N 1.101 121.675 120.570 0.007 0.000 2.611 14 I HA 0.697 4.867 4.170 -0.000 0.000 0.287 14 I C -0.385 175.724 176.117 -0.013 0.000 1.184 14 I CA -0.490 60.813 61.300 0.004 0.000 1.054 14 I CB 1.744 39.755 38.000 0.020 0.000 1.257 14 I HN 1.050 nan 8.210 nan 0.000 0.435 15 A N 4.408 127.204 122.820 -0.040 0.000 2.365 15 A HA 0.984 5.304 4.320 -0.000 0.000 0.318 15 A C -0.306 177.244 177.584 -0.058 0.000 1.091 15 A CA -0.500 51.490 52.037 -0.079 0.000 0.763 15 A CB 1.783 20.679 19.000 -0.174 0.000 1.248 15 A HN 0.790 nan 8.150 nan 0.000 0.442 16 G N 0.652 109.439 108.800 -0.023 0.000 2.642 16 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 16 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 16 G C -0.896 174.071 174.900 0.112 0.000 1.341 16 G CA -0.304 44.805 45.100 0.016 0.000 0.916 16 G HN 0.818 nan 8.290 nan 0.000 0.474 17 D N -1.304 119.174 120.400 0.129 0.000 2.496 17 D HA 0.507 5.147 4.640 -0.000 0.000 0.283 17 D C 0.736 177.189 176.300 0.255 0.000 1.214 17 D CA 0.021 54.160 54.000 0.231 0.000 1.089 17 D CB 1.435 42.315 40.800 0.134 0.000 1.141 17 D HN 0.751 nan 8.370 nan 0.000 0.580 18 G N -1.173 107.781 108.800 0.256 0.000 4.385 18 G HA2 0.039 3.999 3.960 -0.000 0.000 0.283 18 G HA3 0.039 3.999 3.960 -0.000 0.000 0.283 18 G C 0.047 174.942 174.900 -0.010 0.000 1.020 18 G CA -0.296 44.888 45.100 0.139 0.000 0.790 18 G HN 0.458 nan 8.290 nan 0.000 0.420 19 Q N 0.947 120.765 119.800 0.031 0.000 2.288 19 Q HA 0.660 5.000 4.340 -0.000 0.000 0.254 19 Q C -0.576 175.434 176.000 0.017 0.000 0.932 19 Q CA -0.357 55.458 55.803 0.021 0.000 0.902 19 Q CB 1.335 30.107 28.738 0.056 0.000 1.203 19 Q HN 0.187 nan 8.270 nan 0.000 0.415 20 A N 3.253 126.082 122.820 0.014 0.000 2.319 20 A HA 0.584 4.904 4.320 -0.000 0.000 0.310 20 A C -0.892 176.717 177.584 0.041 0.000 1.152 20 A CA -0.563 51.485 52.037 0.018 0.000 0.783 20 A CB 1.690 20.694 19.000 0.006 0.000 1.184 20 A HN 0.702 nan 8.150 nan 0.000 0.474 21 T N 2.225 116.815 114.554 0.059 0.000 2.855 21 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 21 T C -0.931 173.802 174.700 0.056 0.000 1.007 21 T CA -0.276 61.880 62.100 0.094 0.000 1.009 21 T CB 1.257 70.256 68.868 0.219 0.000 0.983 21 T HN 0.629 nan 8.240 nan 0.000 0.455 22 L N 2.891 124.150 121.223 0.060 0.000 2.404 22 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 22 L C 0.695 177.598 176.870 0.055 0.000 0.980 22 L CA 0.759 55.623 54.840 0.040 0.000 0.836 22 L CB 0.345 42.420 42.059 0.028 0.000 1.238 22 L HN 0.911 nan 8.230 nan 0.000 0.408 23 G N 4.617 113.450 108.800 0.055 0.000 2.602 23 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.310 23 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.310 23 G C 0.542 175.507 174.900 0.107 0.000 1.183 23 G CA 0.588 45.727 45.100 0.065 0.000 0.979 23 G HN 0.695 nan 8.290 nan 0.000 0.545 24 N N 1.897 120.646 118.700 0.080 0.000 2.235 24 N HA 0.261 5.001 4.740 -0.000 0.000 0.231 24 N C 0.370 175.911 175.510 0.053 0.000 1.177 24 N CA 1.083 54.180 53.050 0.077 0.000 0.874 24 N CB 0.997 39.511 38.487 0.045 0.000 1.097 24 N HN 1.006 nan 8.380 nan 0.000 0.518 25 T N -2.495 112.092 114.554 0.056 0.000 2.908 25 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 25 T C -0.021 174.706 174.700 0.046 0.000 1.034 25 T CA -0.671 61.452 62.100 0.038 0.000 1.010 25 T CB 2.230 71.114 68.868 0.026 0.000 1.068 25 T HN -0.252 nan 8.240 nan 0.000 0.481 26 V N 4.312 124.246 119.914 0.032 0.000 2.408 26 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 26 V C 1.460 177.564 176.094 0.017 0.000 1.047 26 V CA -0.468 61.850 62.300 0.031 0.000 0.937 26 V CB 0.694 32.530 31.823 0.021 0.000 0.999 26 V HN 1.061 nan 8.190 nan 0.000 0.472 27 M N 4.327 123.938 119.600 0.017 0.000 2.248 27 M HA 0.194 4.674 4.480 -0.000 0.000 0.265 27 M C 0.813 177.107 176.300 -0.009 0.000 1.079 27 M CA 1.568 56.871 55.300 0.006 0.000 1.150 27 M CB 0.325 32.931 32.600 0.009 0.000 1.366 27 M HN 0.520 nan 8.290 nan 0.000 0.433 28 K N -1.096 119.294 120.400 -0.017 0.000 2.502 28 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 28 K C 0.023 176.583 176.600 -0.067 0.000 0.938 28 K CA -0.134 56.125 56.287 -0.046 0.000 0.819 28 K CB 1.929 34.399 32.500 -0.050 0.000 1.333 28 K HN 0.111 nan 8.250 nan 0.000 0.434 29 G N 1.455 110.186 108.800 -0.115 0.000 2.781 29 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.208 29 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.208 29 G C 0.207 174.888 174.900 -0.364 0.000 1.099 29 G CA -0.189 44.827 45.100 -0.141 0.000 0.776 29 G HN 0.779 nan 8.290 nan 0.000 0.532 30 N N 0.660 119.033 118.700 -0.545 0.000 2.453 30 N HA 0.251 4.991 4.740 -0.000 0.000 0.270 30 N C -0.432 174.653 175.510 -0.709 0.000 1.195 30 N CA -0.415 51.906 53.050 -1.214 0.000 0.902 30 N CB 1.112 39.031 38.487 -0.947 0.000 1.186 30 N HN -0.096 nan 8.380 nan 0.000 0.510 31 V N 1.256 120.961 119.914 -0.347 0.000 2.599 31 V HA -0.039 4.081 4.120 -0.000 0.000 0.300 31 V C 0.762 176.871 176.094 0.026 0.000 1.034 31 V CA 0.042 62.282 62.300 -0.100 0.000 1.115 31 V CB 0.843 32.643 31.823 -0.038 0.000 0.934 31 V HN 0.394 nan 8.190 nan 0.000 0.485 32 K N 5.010 125.489 120.400 0.131 0.000 2.273 32 K HA 0.256 4.576 4.320 -0.000 0.000 0.287 32 K C 0.508 177.274 176.600 0.277 0.000 1.089 32 K CA -0.236 56.197 56.287 0.243 0.000 0.909 32 K CB 0.356 33.002 32.500 0.243 0.000 1.123 32 K HN 0.609 nan 8.250 nan 0.000 0.473 33 K N 1.760 122.254 120.400 0.158 0.000 2.372 33 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 33 K C -0.358 176.351 176.600 0.182 0.000 1.022 33 K CA -0.111 56.127 56.287 -0.081 0.000 1.125 33 K CB 0.907 33.207 32.500 -0.334 0.000 0.855 33 K HN 0.190 nan 8.250 nan 0.000 0.524 34 V N 1.809 121.878 119.914 0.259 0.000 2.841 34 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 34 V C -0.711 175.487 176.094 0.173 0.000 1.090 34 V CA -1.090 61.332 62.300 0.203 0.000 0.930 34 V CB 2.009 33.896 31.823 0.107 0.000 1.014 34 V HN 0.317 nan 8.190 nan 0.000 0.425 35 R N 2.498 123.045 120.500 0.078 0.000 2.733 35 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 35 R C -1.304 174.961 176.300 -0.058 0.000 1.029 35 R CA -1.244 54.875 56.100 0.032 0.000 0.888 35 R CB 1.891 32.231 30.300 0.067 0.000 1.251 35 R HN 0.520 nan 8.270 nan 0.000 0.464 36 R N 0.581 121.064 120.500 -0.028 0.000 2.536 36 R HA 0.630 4.970 4.340 -0.000 0.000 0.279 36 R C -0.578 175.693 176.300 -0.048 0.000 1.001 36 R CA -0.722 55.359 56.100 -0.032 0.000 1.027 36 R CB 1.005 31.307 30.300 0.004 0.000 1.096 36 R HN 0.391 nan 8.270 nan 0.000 0.502 37 L N 1.373 122.583 121.223 -0.022 0.000 2.415 37 L HA 0.346 4.686 4.340 -0.000 0.000 0.256 37 L C -1.006 175.945 176.870 0.136 0.000 1.010 37 L CA -1.144 53.709 54.840 0.021 0.000 0.826 37 L CB 1.358 43.412 42.059 -0.008 0.000 1.405 37 L HN 0.601 nan 8.230 nan 0.000 0.410 38 Y N 2.813 123.089 120.300 -0.040 0.000 2.973 38 Y HA -0.303 4.247 4.550 -0.000 0.000 0.153 38 Y C 0.572 176.454 175.900 -0.029 0.000 1.748 38 Y CA 0.595 58.668 58.100 -0.044 0.000 0.920 38 Y CB -1.447 36.974 38.460 -0.065 0.000 1.478 38 Y HN 0.864 nan 8.280 nan 0.000 0.366 39 N N 1.874 120.489 118.700 -0.143 0.000 2.716 39 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 39 N C 0.024 175.478 175.510 -0.093 0.000 1.033 39 N CA 1.273 54.227 53.050 -0.160 0.000 0.727 39 N CB -0.518 37.801 38.487 -0.279 0.000 0.950 39 N HN 0.726 nan 8.380 nan 0.000 0.541 40 D N -2.471 117.911 120.400 -0.030 0.000 3.006 40 D HA -0.225 4.415 4.640 -0.000 0.000 0.208 40 D C 0.669 176.977 176.300 0.014 0.000 1.116 40 D CA 1.440 55.439 54.000 -0.002 0.000 0.998 40 D CB -0.682 40.114 40.800 -0.006 0.000 1.124 40 D HN 0.642 nan 8.370 nan 0.000 0.413 41 K N -0.156 120.251 120.400 0.012 0.000 2.486 41 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 41 K C 0.361 177.020 176.600 0.099 0.000 1.033 41 K CA 0.448 56.764 56.287 0.048 0.000 1.004 41 K CB 0.997 33.516 32.500 0.033 0.000 0.798 41 K HN 0.027 nan 8.250 nan 0.000 0.495 42 V N 2.758 122.738 119.914 0.110 0.000 2.577 42 V HA 0.345 4.465 4.120 -0.000 0.000 0.303 42 V C -0.247 175.875 176.094 0.048 0.000 1.042 42 V CA -1.104 61.261 62.300 0.108 0.000 0.872 42 V CB 1.714 33.639 31.823 0.170 0.000 0.998 42 V HN 0.101 nan 8.190 nan 0.000 0.423 43 I N 1.892 122.481 120.570 0.031 0.000 2.676 43 I HA 1.046 5.216 4.170 -0.000 0.000 0.309 43 I C -0.086 175.990 176.117 -0.068 0.000 0.990 43 I CA -0.619 60.672 61.300 -0.014 0.000 1.168 43 I CB 2.024 40.032 38.000 0.014 0.000 1.343 43 I HN 0.678 nan 8.210 nan 0.000 0.482 44 A N 2.813 125.549 122.820 -0.140 0.000 2.589 44 A HA 0.860 5.180 4.320 -0.000 0.000 0.296 44 A C -0.644 176.917 177.584 -0.039 0.000 1.062 44 A CA -0.279 51.633 52.037 -0.207 0.000 0.686 44 A CB 1.454 20.034 19.000 -0.700 0.000 1.282 44 A HN 1.169 nan 8.150 nan 0.000 0.404 45 G N -0.153 108.736 108.800 0.148 0.000 2.563 45 G HA2 0.866 4.826 3.960 -0.000 0.000 0.302 45 G HA3 0.866 4.826 3.960 -0.000 0.000 0.302 45 G C -1.105 174.088 174.900 0.487 0.000 1.301 45 G CA -0.516 44.748 45.100 0.275 0.000 0.965 45 G HN 1.718 nan 8.290 nan 0.000 0.480 46 F N -0.246 119.846 119.950 0.237 0.000 2.591 46 F HA 0.842 5.369 4.527 -0.000 0.000 0.309 46 F C -0.313 175.549 175.800 0.103 0.000 1.098 46 F CA -2.130 55.979 58.000 0.182 0.000 0.937 46 F CB 1.602 40.694 39.000 0.153 0.000 1.250 46 F HN 0.717 nan 8.300 nan 0.000 0.447 47 A N 2.681 125.542 122.820 0.068 0.000 2.260 47 A HA 0.921 5.241 4.320 -0.000 0.000 0.314 47 A C 0.422 178.064 177.584 0.096 0.000 1.257 47 A CA 0.097 52.123 52.037 -0.018 0.000 0.871 47 A CB -0.025 18.983 19.000 0.012 0.000 1.166 47 A HN 2.470 nan 8.150 nan 0.000 0.522 48 G N 1.013 109.849 108.800 0.060 0.000 2.318 48 G HA2 0.439 4.399 3.960 -0.000 0.000 0.367 48 G HA3 0.439 4.399 3.960 -0.000 0.000 0.367 48 G C 0.259 175.293 174.900 0.224 0.000 1.260 48 G CA -0.104 45.075 45.100 0.132 0.000 1.055 48 G HN 1.779 nan 8.290 nan 0.000 0.484 49 G N -0.273 108.632 108.800 0.174 0.000 2.313 49 G HA2 0.496 4.456 3.960 -0.000 0.000 0.250 49 G HA3 0.496 4.456 3.960 -0.000 0.000 0.250 49 G C 1.223 176.241 174.900 0.197 0.000 1.281 49 G CA 1.208 46.401 45.100 0.155 0.000 0.917 49 G HN 1.204 nan 8.290 nan 0.000 0.501 50 T N 3.133 117.834 114.554 0.246 0.000 2.635 50 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 50 T C 2.842 177.512 174.700 -0.050 0.000 1.040 50 T CA 1.980 64.179 62.100 0.164 0.000 1.156 50 T CB -0.264 68.721 68.868 0.195 0.000 0.863 50 T HN 0.684 nan 8.240 nan 0.000 0.430 51 A N 1.787 124.601 122.820 -0.011 0.000 1.972 51 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 51 A C 2.062 179.616 177.584 -0.050 0.000 1.169 51 A CA 1.746 53.770 52.037 -0.023 0.000 0.635 51 A CB -0.603 18.376 19.000 -0.035 0.000 0.810 51 A HN 0.378 nan 8.150 nan 0.000 0.446 52 D N 0.193 120.535 120.400 -0.096 0.000 2.117 52 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 52 D C 2.217 178.311 176.300 -0.343 0.000 0.982 52 D CA 1.514 55.412 54.000 -0.169 0.000 0.828 52 D CB -0.454 40.278 40.800 -0.113 0.000 0.967 52 D HN 0.421 nan 8.370 nan 0.000 0.464 53 A N 0.289 122.832 122.820 -0.461 0.000 1.898 53 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 53 A C 2.103 179.246 177.584 -0.736 0.000 1.181 53 A CA 0.871 52.355 52.037 -0.921 0.000 0.620 53 A CB -1.040 17.026 19.000 -1.557 0.000 0.819 53 A HN 0.238 nan 8.150 nan 0.000 0.442 54 F N 1.598 121.270 119.950 -0.463 0.000 2.126 54 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 54 F C 2.480 178.171 175.800 -0.181 0.000 1.096 54 F CA 2.310 60.184 58.000 -0.211 0.000 1.255 54 F CB -0.538 38.383 39.000 -0.132 0.000 0.997 54 F HN 0.233 nan 8.300 nan 0.000 0.479 55 T N 1.516 116.032 114.554 -0.064 0.000 2.643 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.264 55 T C 2.139 176.676 174.700 -0.273 0.000 1.045 55 T CA 1.924 63.953 62.100 -0.117 0.000 1.155 55 T CB -0.754 68.038 68.868 -0.127 0.000 0.863 55 T HN 0.236 nan 8.240 nan 0.000 0.420 56 L N -0.288 120.668 121.223 -0.445 0.000 2.042 56 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 56 L C 2.522 179.209 176.870 -0.305 0.000 1.076 56 L CA 1.373 55.895 54.840 -0.529 0.000 0.749 56 L CB -0.663 40.865 42.059 -0.884 0.000 0.893 56 L HN 0.172 nan 8.230 nan 0.000 0.432 57 F N 0.264 120.044 119.950 -0.285 0.000 2.102 57 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 57 F C 2.642 178.350 175.800 -0.153 0.000 1.105 57 F CA 0.957 58.843 58.000 -0.190 0.000 1.239 57 F CB -0.861 37.987 39.000 -0.253 0.000 0.991 57 F HN 0.106 nan 8.300 nan 0.000 0.474 58 E N -0.036 120.080 120.200 -0.141 0.000 2.049 58 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 58 E C 2.247 178.813 176.600 -0.056 0.000 1.007 58 E CA 1.538 57.831 56.400 -0.178 0.000 0.809 58 E CB -0.608 28.920 29.700 -0.286 0.000 0.749 58 E HN 0.216 nan 8.360 nan 0.000 0.450 59 L N 0.639 121.831 121.223 -0.052 0.000 2.079 59 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 59 L C 2.107 178.996 176.870 0.032 0.000 1.081 59 L CA 1.492 56.319 54.840 -0.023 0.000 0.752 59 L CB -0.682 41.347 42.059 -0.050 0.000 0.896 59 L HN 0.082 nan 8.230 nan 0.000 0.433 60 F N 0.746 120.648 119.950 -0.079 0.000 2.126 60 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 60 F C 2.323 178.059 175.800 -0.106 0.000 1.096 60 F CA 2.029 59.991 58.000 -0.064 0.000 1.255 60 F CB -0.371 38.641 39.000 0.020 0.000 0.997 60 F HN 0.258 nan 8.300 nan 0.000 0.479 61 E N -0.314 119.832 120.200 -0.090 0.000 2.023 61 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 61 E C 2.292 178.767 176.600 -0.209 0.000 1.003 61 E CA 1.516 57.806 56.400 -0.183 0.000 0.809 61 E CB -0.271 29.425 29.700 -0.007 0.000 0.755 61 E HN 0.164 nan 8.360 nan 0.000 0.449 62 R N 1.166 121.605 120.500 -0.102 0.000 2.133 62 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 62 R C 1.960 178.193 176.300 -0.112 0.000 1.137 62 R CA 1.772 57.830 56.100 -0.069 0.000 0.947 62 R CB -0.024 30.253 30.300 -0.038 0.000 0.865 62 R HN -0.041 nan 8.270 nan 0.000 0.437 63 K N 0.208 120.500 120.400 -0.180 0.000 2.280 63 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 63 K C 2.023 178.427 176.600 -0.326 0.000 1.047 63 K CA 1.029 57.178 56.287 -0.230 0.000 0.942 63 K CB -0.177 32.155 32.500 -0.279 0.000 0.739 63 K HN 0.342 nan 8.250 nan 0.000 0.457 64 L N 0.644 121.567 121.223 -0.500 0.000 2.131 64 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 64 L C 1.991 178.649 176.870 -0.355 0.000 1.087 64 L CA 0.986 55.431 54.840 -0.659 0.000 0.767 64 L CB -0.211 41.032 42.059 -1.360 0.000 0.917 64 L HN 0.195 nan 8.230 nan 0.000 0.441 65 E N -0.380 119.727 120.200 -0.155 0.000 2.274 65 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 65 E C 2.133 178.762 176.600 0.049 0.000 0.996 65 E CA 0.820 57.262 56.400 0.070 0.000 0.840 65 E CB -0.041 29.729 29.700 0.116 0.000 0.772 65 E HN 0.468 nan 8.360 nan 0.000 0.491 66 M N 0.081 119.716 119.600 0.059 0.000 2.319 66 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 66 M C 0.481 176.861 176.300 0.134 0.000 1.068 66 M CA 1.176 56.558 55.300 0.137 0.000 1.118 66 M CB 0.319 33.076 32.600 0.262 0.000 1.395 66 M HN 0.078 nan 8.290 nan 0.000 0.435 67 H N -0.771 118.249 119.070 -0.084 0.000 2.562 67 H HA 0.271 4.827 4.556 -0.000 0.000 0.249 67 H C -0.383 174.932 175.328 -0.022 0.000 1.195 67 H CA -0.431 55.581 56.048 -0.059 0.000 0.938 67 H CB -0.020 29.697 29.762 -0.076 0.000 1.891 67 H HN 0.158 nan 8.280 nan 0.000 0.595 68 Q N 0.471 120.320 119.800 0.082 0.000 2.408 68 Q HA -0.248 4.092 4.340 -0.000 0.000 0.290 68 Q C 0.981 177.046 176.000 0.107 0.000 1.221 68 Q CA 1.058 56.917 55.803 0.094 0.000 0.895 68 Q CB -1.461 27.321 28.738 0.073 0.000 1.241 68 Q HN 1.013 nan 8.270 nan 0.000 0.494 69 G N 0.020 108.828 108.800 0.014 0.000 2.148 69 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 69 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 69 G C -0.119 174.760 174.900 -0.033 0.000 0.981 69 G CA 0.392 45.446 45.100 -0.077 0.000 0.670 69 G HN 0.648 nan 8.290 nan 0.000 0.528 70 H N 1.682 120.718 119.070 -0.058 0.000 3.086 70 H HA 0.249 4.805 4.556 -0.000 0.000 0.265 70 H C 1.667 176.952 175.328 -0.072 0.000 1.092 70 H CA -0.096 55.935 56.048 -0.030 0.000 1.487 70 H CB 0.241 30.014 29.762 0.018 0.000 1.514 70 H HN 0.096 nan 8.280 nan 0.000 0.497 71 L N 5.454 126.647 121.223 -0.049 0.000 1.952 71 L HA -0.292 4.048 4.340 -0.000 0.000 0.231 71 L C 2.481 179.450 176.870 0.166 0.000 1.088 71 L CA 1.576 56.442 54.840 0.043 0.000 0.802 71 L CB -1.078 41.000 42.059 0.032 0.000 0.903 71 L HN 0.466 nan 8.230 nan 0.000 0.439 72 V N 0.137 120.160 119.914 0.182 0.000 2.218 72 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 72 V C 2.654 178.864 176.094 0.194 0.000 1.057 72 V CA 2.271 64.696 62.300 0.207 0.000 1.022 72 V CB -0.828 31.123 31.823 0.213 0.000 0.645 72 V HN 0.467 nan 8.190 nan 0.000 0.451 73 K N 0.184 120.735 120.400 0.251 0.000 2.059 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 73 K C 2.167 178.693 176.600 -0.125 0.000 1.050 73 K CA 2.185 58.462 56.287 -0.015 0.000 0.927 73 K CB -0.805 31.516 32.500 -0.300 0.000 0.714 73 K HN 0.529 nan 8.250 nan 0.000 0.447 74 A N 0.200 122.921 122.820 -0.165 0.000 2.014 74 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 74 A C 2.252 179.743 177.584 -0.154 0.000 1.163 74 A CA 1.761 53.535 52.037 -0.439 0.000 0.652 74 A CB -0.362 18.373 19.000 -0.441 0.000 0.808 74 A HN 0.373 nan 8.150 nan 0.000 0.449 75 A N -0.588 122.299 122.820 0.111 0.000 1.970 75 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 75 A C 2.105 179.789 177.584 0.166 0.000 1.170 75 A CA 1.380 53.623 52.037 0.343 0.000 0.645 75 A CB -0.636 18.578 19.000 0.356 0.000 0.816 75 A HN 0.324 nan 8.150 nan 0.000 0.447 76 V N 0.504 120.466 119.914 0.080 0.000 2.407 76 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 76 V C 2.469 178.590 176.094 0.045 0.000 1.055 76 V CA 1.965 64.298 62.300 0.055 0.000 1.049 76 V CB -0.703 31.139 31.823 0.032 0.000 0.662 76 V HN 0.493 nan 8.190 nan 0.000 0.455 77 E N 0.004 120.204 120.200 0.001 0.000 2.085 77 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 77 E C 2.133 178.769 176.600 0.059 0.000 0.994 77 E CA 1.180 57.581 56.400 0.002 0.000 0.801 77 E CB -0.438 29.209 29.700 -0.088 0.000 0.743 77 E HN 0.477 nan 8.360 nan 0.000 0.453 78 L N 0.854 122.139 121.223 0.104 0.000 2.093 78 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 78 L C 2.143 179.152 176.870 0.232 0.000 1.085 78 L CA 1.755 56.698 54.840 0.172 0.000 0.755 78 L CB -0.568 41.644 42.059 0.255 0.000 0.904 78 L HN 0.038 nan 8.230 nan 0.000 0.435 79 A N -1.133 121.797 122.820 0.183 0.000 2.125 79 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 79 A C 2.159 179.810 177.584 0.112 0.000 1.156 79 A CA 1.478 53.602 52.037 0.145 0.000 0.671 79 A CB -0.368 18.670 19.000 0.064 0.000 0.794 79 A HN 0.518 nan 8.150 nan 0.000 0.459 80 K N -0.332 120.134 120.400 0.110 0.000 2.035 80 K HA -0.023 4.297 4.320 -0.000 0.000 0.213 80 K C 1.375 178.045 176.600 0.118 0.000 1.027 80 K CA 0.697 57.034 56.287 0.084 0.000 0.950 80 K CB -0.408 32.128 32.500 0.059 0.000 0.790 80 K HN 0.229 nan 8.250 nan 0.000 0.448 81 D N 0.556 121.021 120.400 0.109 0.000 2.339 81 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 81 D C 1.594 178.000 176.300 0.177 0.000 1.022 81 D CA 1.265 55.329 54.000 0.107 0.000 0.884 81 D CB -0.324 40.520 40.800 0.073 0.000 0.916 81 D HN 0.362 nan 8.370 nan 0.000 0.453 82 W N 2.488 123.782 121.300 -0.010 0.000 2.305 82 W HA -0.229 4.431 4.660 -0.000 0.000 0.308 82 W C 2.481 178.990 176.519 -0.017 0.000 1.226 82 W CA 2.150 59.484 57.345 -0.019 0.000 1.253 82 W CB -0.364 29.079 29.460 -0.027 0.000 1.146 82 W HN 0.152 nan 8.180 nan 0.000 0.507 83 R N -1.442 119.167 120.500 0.181 0.000 2.206 83 R HA 0.008 4.348 4.340 -0.000 0.000 0.198 83 R C 2.123 178.459 176.300 0.061 0.000 0.986 83 R CA 1.580 57.712 56.100 0.054 0.000 1.029 83 R CB -1.055 29.220 30.300 -0.042 0.000 0.966 83 R HN 0.006 nan 8.270 nan 0.000 0.487 84 T N 0.644 115.239 114.554 0.069 0.000 2.809 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.260 84 T C 0.579 175.310 174.700 0.052 0.000 1.039 84 T CA 0.741 62.870 62.100 0.049 0.000 1.141 84 T CB -0.513 68.381 68.868 0.042 0.000 0.869 84 T HN 0.286 nan 8.240 nan 0.000 0.437 85 D N 0.428 120.868 120.400 0.066 0.000 2.455 85 D HA 0.038 4.678 4.640 -0.000 0.000 0.241 85 D C 1.324 177.656 176.300 0.053 0.000 1.138 85 D CA 0.020 54.051 54.000 0.053 0.000 0.877 85 D CB 0.817 41.646 40.800 0.048 0.000 1.187 85 D HN 0.280 nan 8.370 nan 0.000 0.451 86 R N 2.731 123.252 120.500 0.036 0.000 2.097 86 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 86 R C 2.298 178.618 176.300 0.033 0.000 1.135 86 R CA 1.795 57.914 56.100 0.031 0.000 0.934 86 R CB -0.106 30.206 30.300 0.021 0.000 0.846 86 R HN 0.594 nan 8.270 nan 0.000 0.431 87 M N 0.253 119.867 119.600 0.023 0.000 2.062 87 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 87 M C 2.275 178.585 176.300 0.018 0.000 1.076 87 M CA 1.532 56.841 55.300 0.014 0.000 1.122 87 M CB -0.586 32.014 32.600 -0.000 0.000 1.312 87 M HN 0.026 nan 8.290 nan 0.000 0.412 88 L N 0.278 121.506 121.223 0.007 0.000 2.021 88 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 88 L C 2.437 179.381 176.870 0.125 0.000 1.074 88 L CA 1.851 56.683 54.840 -0.015 0.000 0.760 88 L CB -1.135 40.903 42.059 -0.035 0.000 0.889 88 L HN 0.263 nan 8.230 nan 0.000 0.433 89 R N -0.280 120.319 120.500 0.164 0.000 2.204 89 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 89 R C 2.125 178.519 176.300 0.158 0.000 1.172 89 R CA 1.580 57.792 56.100 0.187 0.000 0.994 89 R CB -0.101 30.259 30.300 0.100 0.000 0.874 89 R HN 0.446 nan 8.270 nan 0.000 0.462 90 K N -0.144 120.320 120.400 0.108 0.000 2.186 90 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 90 K C 0.448 177.106 176.600 0.096 0.000 1.052 90 K CA 0.206 56.540 56.287 0.079 0.000 0.965 90 K CB 0.020 32.545 32.500 0.042 0.000 0.746 90 K HN 0.118 nan 8.250 nan 0.000 0.457 91 L N 2.739 124.020 121.223 0.096 0.000 2.559 91 L HA -0.047 4.293 4.340 -0.000 0.000 0.282 91 L C 0.263 177.260 176.870 0.212 0.000 1.232 91 L CA 0.467 55.350 54.840 0.071 0.000 0.885 91 L CB 0.067 42.064 42.059 -0.103 0.000 1.131 91 L HN 0.114 nan 8.230 nan 0.000 0.498 92 E N 3.359 123.646 120.200 0.145 0.000 2.145 92 E HA 0.714 5.064 4.350 -0.000 0.000 0.262 92 E C -0.718 175.996 176.600 0.190 0.000 0.883 92 E CA -0.333 56.173 56.400 0.177 0.000 0.748 92 E CB 2.109 31.865 29.700 0.093 0.000 1.140 92 E HN 0.681 nan 8.360 nan 0.000 0.417 93 A N 3.216 126.230 122.820 0.324 0.000 2.567 93 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 93 A C -1.749 176.056 177.584 0.369 0.000 1.048 93 A CA -0.691 51.517 52.037 0.284 0.000 0.661 93 A CB 1.098 20.178 19.000 0.133 0.000 1.288 93 A HN 0.444 nan 8.150 nan 0.000 0.424 94 L N 1.095 122.472 121.223 0.256 0.000 2.376 94 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 94 L C -1.499 175.506 176.870 0.226 0.000 0.987 94 L CA -0.798 54.163 54.840 0.203 0.000 0.828 94 L CB 1.658 43.776 42.059 0.097 0.000 1.249 94 L HN 0.598 nan 8.230 nan 0.000 0.409 95 L N 3.366 124.729 121.223 0.234 0.000 2.307 95 L HA 0.693 5.033 4.340 -0.000 0.000 0.284 95 L C 0.171 177.135 176.870 0.156 0.000 1.023 95 L CA -0.268 54.706 54.840 0.223 0.000 0.810 95 L CB 1.673 43.839 42.059 0.177 0.000 1.231 95 L HN 0.599 nan 8.230 nan 0.000 0.423 96 A N 3.393 126.319 122.820 0.177 0.000 2.304 96 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 96 A C -1.108 176.510 177.584 0.057 0.000 1.187 96 A CA -0.588 51.505 52.037 0.092 0.000 0.810 96 A CB 1.430 20.481 19.000 0.086 0.000 1.183 96 A HN 0.473 nan 8.150 nan 0.000 0.487 97 V N 1.935 121.853 119.914 0.006 0.000 2.686 97 V HA 0.837 4.957 4.120 -0.000 0.000 0.306 97 V C -0.313 175.795 176.094 0.023 0.000 1.065 97 V CA 0.281 62.565 62.300 -0.027 0.000 0.894 97 V CB 1.804 33.530 31.823 -0.162 0.000 1.004 97 V HN 1.649 nan 8.190 nan 0.000 0.424 98 A N 4.675 127.518 122.820 0.038 0.000 2.498 98 A HA 0.986 5.306 4.320 -0.000 0.000 0.298 98 A C -1.286 176.337 177.584 0.065 0.000 1.075 98 A CA -0.262 51.807 52.037 0.053 0.000 0.714 98 A CB 2.046 21.077 19.000 0.051 0.000 1.299 98 A HN 0.961 nan 8.150 nan 0.000 0.407 99 D N -0.871 119.558 120.400 0.049 0.000 2.895 99 D HA 0.166 4.806 4.640 -0.000 0.000 0.320 99 D C 0.377 176.664 176.300 -0.022 0.000 1.249 99 D CA 0.186 54.208 54.000 0.037 0.000 0.997 99 D CB -0.097 40.723 40.800 0.032 0.000 1.430 99 D HN 0.544 nan 8.370 nan 0.000 0.558 100 E N -0.929 119.210 120.200 -0.102 0.000 2.418 100 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 100 E C 0.783 177.088 176.600 -0.492 0.000 1.026 100 E CA 0.920 57.074 56.400 -0.411 0.000 0.862 100 E CB -0.371 29.061 29.700 -0.447 0.000 0.799 100 E HN 0.368 nan 8.360 nan 0.000 0.518 101 T N 0.068 114.469 114.554 -0.255 0.000 3.031 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.254 101 T C 0.457 175.072 174.700 -0.142 0.000 1.060 101 T CA 0.623 62.594 62.100 -0.215 0.000 1.135 101 T CB 0.488 69.242 68.868 -0.190 0.000 0.896 101 T HN 0.407 nan 8.240 nan 0.000 0.472 102 A N 0.143 122.909 122.820 -0.090 0.000 2.522 102 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 102 A C -1.119 176.466 177.584 0.001 0.000 1.001 102 A CA -0.872 51.144 52.037 -0.036 0.000 0.642 102 A CB 0.491 19.472 19.000 -0.031 0.000 1.326 102 A HN 0.090 nan 8.150 nan 0.000 0.435 103 S N -0.692 115.018 115.700 0.016 0.000 2.664 103 S HA 0.920 5.390 4.470 -0.000 0.000 0.304 103 S C -0.836 173.778 174.600 0.024 0.000 1.099 103 S CA -0.205 58.011 58.200 0.027 0.000 1.003 103 S CB 1.355 64.573 63.200 0.032 0.000 1.092 103 S HN 1.957 nan 8.310 nan 0.000 0.525 104 L N -1.395 119.843 121.223 0.024 0.000 2.853 104 L HA 0.554 4.894 4.340 -0.000 0.000 0.251 104 L C -1.482 175.398 176.870 0.017 0.000 0.959 104 L CA -0.932 53.920 54.840 0.021 0.000 0.973 104 L CB 0.207 42.284 42.059 0.029 0.000 1.531 104 L HN 0.410 nan 8.230 nan 0.000 0.429 105 I N 2.041 122.619 120.570 0.014 0.000 2.764 105 I HA 0.555 4.725 4.170 -0.000 0.000 0.294 105 I C 0.005 176.131 176.117 0.015 0.000 1.045 105 I CA -0.391 60.919 61.300 0.016 0.000 1.340 105 I CB 1.087 39.087 38.000 0.001 0.000 1.436 105 I HN 0.592 nan 8.210 nan 0.000 0.567 106 I N 3.025 123.617 120.570 0.037 0.000 2.571 106 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 106 I C -0.193 175.931 176.117 0.012 0.000 1.134 106 I CA -0.330 61.005 61.300 0.058 0.000 1.052 106 I CB 2.261 40.343 38.000 0.136 0.000 1.237 106 I HN 0.686 nan 8.210 nan 0.000 0.435 107 T N 0.730 115.139 114.554 -0.242 0.000 2.924 107 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 107 T C 1.069 175.035 174.700 -1.224 0.000 1.045 107 T CA -0.383 61.351 62.100 -0.610 0.000 1.015 107 T CB 1.932 70.589 68.868 -0.352 0.000 1.103 107 T HN 0.650 nan 8.240 nan 0.000 0.496 108 G N 0.341 108.049 108.800 -1.820 0.000 2.653 108 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.212 108 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.212 108 G C 0.771 175.187 174.900 -0.807 0.000 1.138 108 G CA -0.032 43.881 45.100 -1.978 0.000 0.782 108 G HN 0.875 nan 8.290 nan 0.000 0.535 109 N N 0.577 118.955 118.700 -0.536 0.000 2.346 109 N HA 0.252 4.992 4.740 -0.000 0.000 0.225 109 N C 1.124 176.504 175.510 -0.217 0.000 1.144 109 N CA 0.012 52.888 53.050 -0.290 0.000 0.837 109 N CB 0.289 38.648 38.487 -0.213 0.000 1.069 109 N HN 0.233 nan 8.380 nan 0.000 0.487 110 G N 1.922 110.579 108.800 -0.237 0.000 2.372 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.297 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.297 110 G C -0.861 173.979 174.900 -0.099 0.000 1.005 110 G CA 0.218 45.247 45.100 -0.118 0.000 1.173 110 G HN 0.378 nan 8.290 nan 0.000 0.511 111 D N -0.915 119.412 120.400 -0.123 0.000 2.896 111 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 111 D C -0.460 175.805 176.300 -0.058 0.000 1.188 111 D CA -0.398 53.551 54.000 -0.086 0.000 0.879 111 D CB 2.137 42.872 40.800 -0.107 0.000 1.553 111 D HN 0.200 nan 8.370 nan 0.000 0.515 112 V N 3.791 123.690 119.914 -0.024 0.000 2.340 112 V HA 0.325 4.445 4.120 -0.000 0.000 0.277 112 V C -0.206 175.888 176.094 0.000 0.000 1.017 112 V CA -0.708 61.593 62.300 0.001 0.000 0.820 112 V CB 1.393 33.233 31.823 0.028 0.000 1.028 112 V HN 0.388 nan 8.190 nan 0.000 0.436 113 V N 4.123 124.033 119.914 -0.006 0.000 2.472 113 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 113 V C 0.029 176.125 176.094 0.004 0.000 1.037 113 V CA -0.462 61.835 62.300 -0.005 0.000 0.908 113 V CB 1.793 33.607 31.823 -0.016 0.000 0.985 113 V HN 0.898 nan 8.190 nan 0.000 0.454 114 Q N 5.559 125.362 119.800 0.006 0.000 2.798 114 Q HA 0.355 4.695 4.340 -0.000 0.000 0.250 114 Q C -2.314 173.689 176.000 0.006 0.000 1.006 114 Q CA -1.595 54.213 55.803 0.009 0.000 0.759 114 Q CB 1.474 30.221 28.738 0.014 0.000 1.201 114 Q HN 0.665 nan 8.270 nan 0.000 0.486 115 P HA -0.115 nan 4.420 nan 0.000 0.272 115 P C 0.348 177.651 177.300 0.004 0.000 1.225 115 P CA 0.185 63.286 63.100 0.001 0.000 0.800 115 P CB 0.953 32.652 31.700 -0.002 0.000 0.894 116 E N 0.379 120.581 120.200 0.003 0.000 2.136 116 E HA -0.221 4.129 4.350 -0.000 0.000 0.208 116 E C 0.853 177.459 176.600 0.009 0.000 1.035 116 E CA 1.850 58.254 56.400 0.005 0.000 0.838 116 E CB -0.227 29.475 29.700 0.004 0.000 0.748 116 E HN 0.453 nan 8.360 nan 0.000 0.459 117 N N -0.258 118.449 118.700 0.012 0.000 2.451 117 N HA 0.042 4.782 4.740 -0.000 0.000 0.271 117 N C -0.941 174.583 175.510 0.023 0.000 1.410 117 N CA 0.218 53.279 53.050 0.017 0.000 0.884 117 N CB 1.285 39.783 38.487 0.018 0.000 1.332 117 N HN -0.019 nan 8.380 nan 0.000 0.498 118 D N 0.323 120.735 120.400 0.019 0.000 3.077 118 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 118 D C -0.244 176.070 176.300 0.023 0.000 1.125 118 D CA 0.494 54.508 54.000 0.023 0.000 0.970 118 D CB -1.081 39.739 40.800 0.034 0.000 1.110 118 D HN 0.275 nan 8.370 nan 0.000 0.419 119 L N 1.059 122.292 121.223 0.016 0.000 2.360 119 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 119 L C -0.153 176.721 176.870 0.006 0.000 1.121 119 L CA 0.212 55.059 54.840 0.011 0.000 0.845 119 L CB 0.449 42.512 42.059 0.007 0.000 1.143 119 L HN 0.072 nan 8.230 nan 0.000 0.452 120 I N 5.074 125.647 120.570 0.005 0.000 2.545 120 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 120 I C -0.562 175.552 176.117 -0.005 0.000 1.040 120 I CA -0.749 60.552 61.300 0.002 0.000 1.068 120 I CB 1.979 39.985 38.000 0.011 0.000 1.251 120 I HN 0.740 nan 8.210 nan 0.000 0.424 121 A N 7.969 130.781 122.820 -0.015 0.000 2.547 121 A HA 0.753 5.073 4.320 -0.000 0.000 0.279 121 A C -0.848 176.716 177.584 -0.033 0.000 1.088 121 A CA -0.401 51.621 52.037 -0.025 0.000 0.796 121 A CB 0.809 19.788 19.000 -0.036 0.000 1.308 121 A HN 0.712 nan 8.150 nan 0.000 0.415 122 I N -0.543 120.014 120.570 -0.022 0.000 3.108 122 I HA 1.003 5.173 4.170 -0.000 0.000 0.312 122 I C 0.349 176.453 176.117 -0.022 0.000 1.095 122 I CA -0.571 60.715 61.300 -0.022 0.000 1.000 122 I CB 2.260 40.260 38.000 0.000 0.000 1.229 122 I HN 1.738 nan 8.210 nan 0.000 0.454 123 G N 2.113 110.899 108.800 -0.023 0.000 2.662 123 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 123 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 123 G C 0.320 175.211 174.900 -0.015 0.000 1.271 123 G CA -0.066 45.023 45.100 -0.017 0.000 0.816 123 G HN 1.517 nan 8.290 nan 0.000 0.608 124 S N -0.761 114.947 115.700 0.013 0.000 2.402 124 S HA -0.003 4.467 4.470 -0.000 0.000 0.233 124 S C 2.298 176.962 174.600 0.107 0.000 1.030 124 S CA 2.165 60.403 58.200 0.063 0.000 1.003 124 S CB -0.238 63.037 63.200 0.126 0.000 0.813 124 S HN 2.228 nan 8.310 nan 0.000 0.477 125 G N 0.255 109.130 108.800 0.124 0.000 3.042 125 G HA2 0.430 4.390 3.960 -0.000 0.000 0.212 125 G HA3 0.430 4.390 3.960 -0.000 0.000 0.212 125 G C 1.156 176.037 174.900 -0.032 0.000 1.166 125 G CA 0.213 45.442 45.100 0.215 0.000 0.767 125 G HN 0.607 nan 8.290 nan 0.000 0.546 126 G N 2.208 110.946 108.800 -0.103 0.000 2.681 126 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 126 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 126 G C 0.059 174.839 174.900 -0.201 0.000 1.210 126 G CA 1.444 46.470 45.100 -0.125 0.000 0.783 126 G HN 0.401 nan 8.290 nan 0.000 0.609 127 P HA -0.142 nan 4.420 nan 0.000 0.214 127 P C 1.388 178.533 177.300 -0.258 0.000 1.163 127 P CA 1.512 64.402 63.100 -0.350 0.000 0.883 127 P CB -0.249 31.172 31.700 -0.464 0.000 0.788 128 Y N 0.173 120.480 120.300 0.012 0.000 2.139 128 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 128 Y C 2.594 178.499 175.900 0.008 0.000 1.179 128 Y CA 0.888 58.995 58.100 0.012 0.000 1.161 128 Y CB -2.119 36.350 38.460 0.015 0.000 0.970 128 Y HN -0.069 nan 8.280 nan 0.000 0.511 129 A N -0.098 122.778 122.820 0.092 0.000 1.898 129 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 129 A C 2.311 179.907 177.584 0.021 0.000 1.181 129 A CA 1.709 53.777 52.037 0.052 0.000 0.620 129 A CB -0.911 18.102 19.000 0.022 0.000 0.819 129 A HN 0.549 nan 8.150 nan 0.000 0.442 130 Q N -0.397 119.397 119.800 -0.010 0.000 2.030 130 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 130 Q C 2.235 178.238 176.000 0.005 0.000 0.986 130 Q CA 1.919 57.715 55.803 -0.013 0.000 0.843 130 Q CB -0.412 28.305 28.738 -0.036 0.000 0.904 130 Q HN 0.588 nan 8.270 nan 0.000 0.420 131 A N 0.912 123.742 122.820 0.017 0.000 1.884 131 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 131 A C 2.312 179.918 177.584 0.037 0.000 1.197 131 A CA 2.407 54.465 52.037 0.035 0.000 0.637 131 A CB -1.319 17.721 19.000 0.068 0.000 0.827 131 A HN 0.617 nan 8.150 nan 0.000 0.450 132 A N -0.572 122.276 122.820 0.048 0.000 1.873 132 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 132 A C 2.541 180.139 177.584 0.024 0.000 1.186 132 A CA 2.176 54.237 52.037 0.039 0.000 0.616 132 A CB -1.124 17.905 19.000 0.049 0.000 0.823 132 A HN 1.229 nan 8.150 nan 0.000 0.442 133 A N -0.365 122.467 122.820 0.019 0.000 1.940 133 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 133 A C 2.182 179.772 177.584 0.010 0.000 1.176 133 A CA 2.207 54.250 52.037 0.009 0.000 0.631 133 A CB -0.424 18.578 19.000 0.004 0.000 0.814 133 A HN 0.485 nan 8.150 nan 0.000 0.446 134 R N -0.148 120.358 120.500 0.011 0.000 2.062 134 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 134 R C 2.317 178.624 176.300 0.012 0.000 1.136 134 R CA 1.838 57.944 56.100 0.010 0.000 0.948 134 R CB -0.883 29.423 30.300 0.010 0.000 0.845 134 R HN 0.373 nan 8.270 nan 0.000 0.430 135 A N 0.563 123.391 122.820 0.015 0.000 1.873 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 135 A C 2.018 179.609 177.584 0.012 0.000 1.193 135 A CA 1.663 53.709 52.037 0.014 0.000 0.629 135 A CB -0.838 18.173 19.000 0.018 0.000 0.826 135 A HN 0.294 nan 8.150 nan 0.000 0.447 136 L N -0.983 120.246 121.223 0.011 0.000 1.994 136 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 136 L C 2.457 179.331 176.870 0.007 0.000 1.071 136 L CA 1.858 56.703 54.840 0.008 0.000 0.745 136 L CB -0.993 41.070 42.059 0.007 0.000 0.892 136 L HN 0.484 nan 8.230 nan 0.000 0.431 137 L N -0.892 120.335 121.223 0.007 0.000 2.349 137 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 137 L C 1.533 178.409 176.870 0.009 0.000 1.130 137 L CA 1.321 56.166 54.840 0.008 0.000 0.791 137 L CB -0.088 41.977 42.059 0.010 0.000 0.918 137 L HN 0.363 nan 8.230 nan 0.000 0.444 138 E N -1.335 118.870 120.200 0.009 0.000 2.603 138 E HA 0.147 4.497 4.350 -0.000 0.000 0.211 138 E C 0.005 176.610 176.600 0.008 0.000 0.995 138 E CA -0.109 56.297 56.400 0.009 0.000 0.990 138 E CB 0.427 30.132 29.700 0.009 0.000 1.036 138 E HN 0.424 nan 8.360 nan 0.000 0.475 139 N N 0.452 119.156 118.700 0.007 0.000 2.110 139 N HA 0.016 4.756 4.740 -0.000 0.000 0.230 139 N C -0.536 174.977 175.510 0.005 0.000 1.353 139 N CA 0.332 53.385 53.050 0.006 0.000 0.807 139 N CB 1.649 40.140 38.487 0.007 0.000 1.244 139 N HN 0.105 nan 8.380 nan 0.000 0.504 140 T N -2.505 112.052 114.554 0.004 0.000 2.853 140 T HA 0.360 4.710 4.350 -0.000 0.000 0.311 140 T C -0.122 174.579 174.700 0.002 0.000 1.307 140 T CA -0.493 61.609 62.100 0.002 0.000 1.019 140 T CB 2.388 71.257 68.868 0.001 0.000 1.264 140 T HN -0.284 nan 8.240 nan 0.000 0.497 141 E N 0.961 121.161 120.200 -0.000 0.000 2.465 141 E HA 0.267 4.617 4.350 -0.000 0.000 0.191 141 E C 0.767 177.364 176.600 -0.005 0.000 1.053 141 E CA -0.199 56.201 56.400 -0.001 0.000 0.869 141 E CB -0.134 29.566 29.700 -0.001 0.000 0.977 141 E HN 0.589 nan 8.360 nan 0.000 0.483 142 L N 1.639 122.857 121.223 -0.008 0.000 2.498 142 L HA -0.086 4.254 4.340 -0.000 0.000 0.293 142 L C 1.167 178.025 176.870 -0.020 0.000 1.271 142 L CA 0.321 55.152 54.840 -0.015 0.000 0.831 142 L CB 0.084 42.135 42.059 -0.013 0.000 1.091 142 L HN 0.069 nan 8.230 nan 0.000 0.535 143 S N 0.666 116.344 115.700 -0.036 0.000 2.730 143 S HA 0.531 5.001 4.470 -0.000 0.000 0.284 143 S C 0.857 175.432 174.600 -0.042 0.000 1.153 143 S CA -0.318 57.853 58.200 -0.048 0.000 0.995 143 S CB 1.565 64.702 63.200 -0.106 0.000 1.058 143 S HN 0.684 nan 8.310 nan 0.000 0.552 144 A N 1.433 124.232 122.820 -0.035 0.000 1.859 144 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 144 A C 2.266 179.827 177.584 -0.040 0.000 1.209 144 A CA 2.125 54.151 52.037 -0.018 0.000 0.639 144 A CB -1.297 17.710 19.000 0.012 0.000 0.835 144 A HN 0.966 nan 8.150 nan 0.000 0.450 145 R N -0.234 120.226 120.500 -0.067 0.000 2.096 145 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 145 R C 2.086 178.348 176.300 -0.063 0.000 1.139 145 R CA 2.112 58.170 56.100 -0.070 0.000 0.952 145 R CB -0.419 29.826 30.300 -0.093 0.000 0.854 145 R HN 0.699 nan 8.270 nan 0.000 0.436 146 E N 0.096 120.260 120.200 -0.060 0.000 2.085 146 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 146 E C 2.040 178.620 176.600 -0.033 0.000 0.994 146 E CA 1.746 58.120 56.400 -0.043 0.000 0.801 146 E CB -0.076 29.601 29.700 -0.040 0.000 0.743 146 E HN 0.446 nan 8.360 nan 0.000 0.453 147 I N 0.522 121.074 120.570 -0.030 0.000 2.162 147 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 147 I C 2.544 178.642 176.117 -0.031 0.000 1.076 147 I CA 0.810 62.097 61.300 -0.021 0.000 1.353 147 I CB -0.394 37.598 38.000 -0.013 0.000 1.063 147 I HN 0.105 nan 8.210 nan 0.000 0.408 148 A N 0.524 123.318 122.820 -0.043 0.000 1.884 148 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 148 A C 2.275 179.793 177.584 -0.109 0.000 1.197 148 A CA 1.993 53.990 52.037 -0.066 0.000 0.637 148 A CB -0.694 18.266 19.000 -0.067 0.000 0.827 148 A HN 0.401 nan 8.150 nan 0.000 0.450 149 E N -0.202 119.929 120.200 -0.114 0.000 2.023 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 149 E C 2.118 178.682 176.600 -0.061 0.000 1.003 149 E CA 1.581 57.895 56.400 -0.144 0.000 0.809 149 E CB -0.356 29.303 29.700 -0.069 0.000 0.755 149 E HN 0.669 nan 8.360 nan 0.000 0.449 150 K N 0.380 120.771 120.400 -0.016 0.000 2.063 150 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 150 K C 2.154 178.769 176.600 0.025 0.000 1.048 150 K CA 1.278 57.577 56.287 0.020 0.000 0.928 150 K CB -0.176 32.332 32.500 0.013 0.000 0.713 150 K HN 0.064 nan 8.250 nan 0.000 0.442 151 A N 1.611 124.432 122.820 0.001 0.000 1.858 151 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 151 A C 2.134 179.727 177.584 0.015 0.000 1.190 151 A CA 1.135 53.179 52.037 0.012 0.000 0.617 151 A CB -0.727 18.272 19.000 -0.002 0.000 0.827 151 A HN 0.256 nan 8.150 nan 0.000 0.443 152 L N -0.473 120.727 121.223 -0.038 0.000 2.043 152 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 152 L C 2.010 178.912 176.870 0.053 0.000 1.075 152 L CA 2.063 56.873 54.840 -0.050 0.000 0.752 152 L CB -0.481 41.411 42.059 -0.279 0.000 0.891 152 L HN 0.398 nan 8.230 nan 0.000 0.432 153 D N -0.237 120.239 120.400 0.127 0.000 2.117 153 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 153 D C 2.232 178.633 176.300 0.169 0.000 0.987 153 D CA 1.064 55.200 54.000 0.228 0.000 0.829 153 D CB 0.006 40.981 40.800 0.291 0.000 0.961 153 D HN 0.274 nan 8.370 nan 0.000 0.460 154 I N 1.431 122.069 120.570 0.114 0.000 2.163 154 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 154 I C 2.545 178.711 176.117 0.082 0.000 1.085 154 I CA 0.745 62.101 61.300 0.093 0.000 1.347 154 I CB -1.309 36.737 38.000 0.076 0.000 1.044 154 I HN -0.117 nan 8.210 nan 0.000 0.408 155 A N 1.199 124.074 122.820 0.092 0.000 1.873 155 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 155 A C 2.511 180.117 177.584 0.038 0.000 1.193 155 A CA 2.182 54.293 52.037 0.124 0.000 0.629 155 A CB -1.520 17.557 19.000 0.127 0.000 0.826 155 A HN 0.440 nan 8.150 nan 0.000 0.447 156 G N -0.780 107.985 108.800 -0.058 0.000 2.499 156 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 156 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 156 G C 1.053 175.916 174.900 -0.061 0.000 1.109 156 G CA 1.334 46.274 45.100 -0.266 0.000 0.749 156 G HN 0.503 nan 8.290 nan 0.000 0.568 157 D N 0.050 120.500 120.400 0.082 0.000 2.213 157 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 157 D C 2.506 178.794 176.300 -0.019 0.000 0.961 157 D CA 0.141 54.208 54.000 0.112 0.000 0.853 157 D CB 0.144 41.010 40.800 0.110 0.000 0.967 157 D HN 0.245 nan 8.370 nan 0.000 0.496 158 I N 0.469 120.977 120.570 -0.103 0.000 2.296 158 I HA -0.053 4.117 4.170 -0.000 0.000 0.242 158 I C 1.242 177.179 176.117 -0.299 0.000 1.087 158 I CA 0.236 61.369 61.300 -0.279 0.000 1.393 158 I CB -0.858 36.810 38.000 -0.554 0.000 1.093 158 I HN 0.014 nan 8.210 nan 0.000 0.421 159 C N 2.613 121.794 119.300 -0.199 0.000 2.624 159 C HA 0.156 4.616 4.460 -0.000 0.000 0.397 159 C C 1.980 176.933 174.990 -0.063 0.000 1.331 159 C CA -0.546 58.446 59.018 -0.044 0.000 1.716 159 C CB -0.941 26.904 27.740 0.175 0.000 2.452 159 C HN 0.332 nan 8.230 nan 0.000 0.586 160 I N 4.995 125.471 120.570 -0.157 0.000 2.916 160 I HA -0.019 4.151 4.170 -0.000 0.000 0.267 160 I C 0.804 176.692 176.117 -0.381 0.000 1.263 160 I CA 1.433 62.550 61.300 -0.305 0.000 1.471 160 I CB -0.252 37.473 38.000 -0.458 0.000 1.089 160 I HN 0.811 nan 8.210 nan 0.000 0.468 161 Y N -1.041 119.275 120.300 0.027 0.000 2.584 161 Y HA 0.345 4.895 4.550 -0.000 0.000 0.254 161 Y C 0.546 176.457 175.900 0.017 0.000 1.177 161 Y CA -0.444 57.670 58.100 0.024 0.000 1.216 161 Y CB 0.039 38.517 38.460 0.030 0.000 1.172 161 Y HN -0.148 nan 8.280 nan 0.000 0.529 162 T N 1.559 116.175 114.554 0.104 0.000 2.848 162 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 162 T C -0.296 174.387 174.700 -0.028 0.000 0.995 162 T CA -0.916 61.214 62.100 0.051 0.000 0.970 162 T CB 1.320 70.216 68.868 0.047 0.000 0.976 162 T HN 0.242 nan 8.240 nan 0.000 0.441 163 N N 0.795 119.480 118.700 -0.025 0.000 2.776 163 N HA 0.324 5.064 4.740 -0.000 0.000 0.319 163 N C -0.141 175.239 175.510 -0.217 0.000 1.316 163 N CA -0.704 52.321 53.050 -0.041 0.000 0.890 163 N CB 0.183 38.711 38.487 0.068 0.000 1.165 163 N HN 0.516 nan 8.380 nan 0.000 0.596 164 H N -2.338 116.732 119.070 -0.001 0.000 2.505 164 H HA 0.315 4.871 4.556 -0.000 0.000 0.289 164 H C -1.043 174.064 175.328 -0.369 0.000 1.052 164 H CA -0.618 55.328 56.048 -0.169 0.000 1.156 164 H CB -0.404 29.280 29.762 -0.129 0.000 1.507 164 H HN 0.405 nan 8.280 nan 0.000 0.548 165 F N 2.335 122.169 119.950 -0.193 0.000 2.410 165 F HA 0.284 4.811 4.527 -0.000 0.000 0.348 165 F C -0.240 175.502 175.800 -0.097 0.000 1.106 165 F CA -0.461 57.452 58.000 -0.146 0.000 1.163 165 F CB 0.385 39.367 39.000 -0.031 0.000 1.129 165 F HN 0.148 nan 8.300 nan 0.000 0.516 166 H N 2.672 121.348 119.070 -0.656 0.000 2.771 166 H HA 0.574 5.130 4.556 -0.000 0.000 0.367 166 H C -0.834 174.207 175.328 -0.477 0.000 1.172 166 H CA -1.338 54.489 56.048 -0.369 0.000 1.186 166 H CB 1.979 31.617 29.762 -0.207 0.000 1.790 166 H HN 0.511 nan 8.280 nan 0.000 0.556 167 T N 2.098 116.646 114.554 -0.010 0.000 3.237 167 T HA 0.485 4.835 4.350 -0.000 0.000 0.319 167 T C -0.314 174.394 174.700 0.013 0.000 1.037 167 T CA -0.519 61.589 62.100 0.014 0.000 1.048 167 T CB 0.764 69.716 68.868 0.141 0.000 1.081 167 T HN 0.328 nan 8.240 nan 0.000 0.455 168 I N 2.432 123.000 120.570 -0.003 0.000 2.545 168 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 168 I C -0.596 175.525 176.117 0.007 0.000 1.040 168 I CA -1.014 60.279 61.300 -0.012 0.000 1.068 168 I CB 2.239 40.216 38.000 -0.037 0.000 1.251 168 I HN 0.334 nan 8.210 nan 0.000 0.424 169 E N 4.862 125.069 120.200 0.013 0.000 2.210 169 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 169 E C -1.179 175.435 176.600 0.022 0.000 0.883 169 E CA -0.484 55.929 56.400 0.021 0.000 0.761 169 E CB 2.925 32.640 29.700 0.025 0.000 1.156 169 E HN 0.556 nan 8.360 nan 0.000 0.412 170 E N 2.063 122.280 120.200 0.028 0.000 2.249 170 E HA 0.578 4.928 4.350 -0.000 0.000 0.263 170 E C -1.303 175.336 176.600 0.065 0.000 0.950 170 E CA -0.922 55.504 56.400 0.044 0.000 0.827 170 E CB 1.362 31.081 29.700 0.032 0.000 1.220 170 E HN 0.109 nan 8.360 nan 0.000 0.411 171 L N 1.662 122.941 121.223 0.094 0.000 2.476 171 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 171 L C -1.486 175.441 176.870 0.094 0.000 0.965 171 L CA -0.151 54.753 54.840 0.106 0.000 0.845 171 L CB 2.098 44.239 42.059 0.136 0.000 1.259 171 L HN 0.370 nan 8.230 nan 0.000 0.403 172 S N 3.756 119.484 115.700 0.045 0.000 2.456 172 S HA 0.425 4.895 4.470 -0.000 0.000 0.316 172 S C -0.196 174.346 174.600 -0.098 0.000 1.089 172 S CA -0.318 57.802 58.200 -0.133 0.000 1.101 172 S CB 0.651 63.813 63.200 -0.064 0.000 0.995 172 S HN 0.621 nan 8.310 nan 0.000 0.468 173 Y N 1.274 121.490 120.300 -0.140 0.000 2.423 173 Y HA 0.470 5.020 4.550 -0.000 0.000 0.257 173 Y C 0.290 176.121 175.900 -0.115 0.000 1.087 173 Y CA -0.956 57.087 58.100 -0.094 0.000 1.258 173 Y CB -0.639 37.784 38.460 -0.061 0.000 1.237 173 Y HN 0.402 nan 8.280 nan 0.000 0.517 174 K N 0.000 120.099 120.400 -0.501 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.090 56.287 -0.329 0.000 0.838 174 K CB 0.000 32.312 32.500 -0.313 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543