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 2z5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDTPLVISK QKTEVVCGVP TQVVCTAFSS HILVVVTQFG KMGTLVSLEP DATA SEQUENCE SSVASDVSKP VLTTKVLLGQ DEPLIHVFAK NLVAFVSQEA GNRAVLLAVA DATA SEQUENCE VKDKSMEGLK ALREVIRVCQ VW 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 1.562 121.763 120.200 0.003 0.000 2.428 2 E HA 0.117 4.467 4.350 -0.000 0.000 0.257 2 E C -0.829 175.772 176.600 0.003 0.000 1.197 2 E CA 0.791 57.192 56.400 0.002 0.000 0.974 2 E CB 0.588 30.288 29.700 0.001 0.000 0.976 2 E HN 0.567 nan 8.360 nan 0.000 0.463 3 D N 1.340 121.741 120.400 0.002 0.000 2.563 3 D HA 0.121 4.761 4.640 -0.000 0.000 0.222 3 D C -1.322 174.978 176.300 0.001 0.000 1.145 3 D CA -0.154 53.847 54.000 0.002 0.000 1.001 3 D CB -0.547 40.255 40.800 0.003 0.000 1.049 3 D HN 0.362 nan 8.370 nan 0.000 0.515 4 T N 0.095 114.649 114.554 0.000 0.000 2.909 4 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 4 T C -2.585 172.113 174.700 -0.004 0.000 1.073 4 T CA -1.729 60.370 62.100 -0.003 0.000 0.999 4 T CB 1.283 70.149 68.868 -0.004 0.000 1.098 4 T HN -0.083 nan 8.240 nan 0.000 0.477 5 P HA 0.335 nan 4.420 nan 0.000 0.269 5 P C 0.338 177.630 177.300 -0.013 0.000 1.209 5 P CA -0.550 62.542 63.100 -0.013 0.000 0.776 5 P CB 0.540 32.225 31.700 -0.025 0.000 0.876 6 L N 1.096 122.313 121.223 -0.011 0.000 2.513 6 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 6 L C 0.743 177.597 176.870 -0.028 0.000 1.096 6 L CA 0.079 54.915 54.840 -0.006 0.000 0.857 6 L CB 0.106 42.175 42.059 0.016 0.000 1.026 6 L HN 0.249 nan 8.230 nan 0.000 0.469 7 V N -1.946 117.930 119.914 -0.064 0.000 2.962 7 V HA 0.537 4.657 4.120 -0.000 0.000 0.313 7 V C -0.357 175.653 176.094 -0.139 0.000 1.099 7 V CA -1.163 61.055 62.300 -0.137 0.000 0.971 7 V CB 2.148 33.796 31.823 -0.292 0.000 1.028 7 V HN 0.160 nan 8.190 nan 0.000 0.430 8 I N 0.787 121.271 120.570 -0.143 0.000 2.428 8 I HA 0.845 5.015 4.170 -0.000 0.000 0.296 8 I C 0.126 176.171 176.117 -0.120 0.000 0.985 8 I CA -0.151 61.087 61.300 -0.103 0.000 1.260 8 I CB 1.569 39.524 38.000 -0.074 0.000 1.389 8 I HN 0.698 nan 8.210 nan 0.000 0.484 9 S N 4.303 119.953 115.700 -0.084 0.000 2.541 9 S HA 0.580 5.050 4.470 -0.000 0.000 0.280 9 S C -0.936 173.639 174.600 -0.042 0.000 1.112 9 S CA -0.781 57.382 58.200 -0.062 0.000 0.925 9 S CB 1.481 64.648 63.200 -0.054 0.000 1.067 9 S HN 0.712 nan 8.310 nan 0.000 0.479 10 K N 2.540 122.924 120.400 -0.028 0.000 2.427 10 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 10 K C -1.041 175.557 176.600 -0.004 0.000 0.931 10 K CA -0.745 55.525 56.287 -0.027 0.000 0.793 10 K CB 2.031 34.500 32.500 -0.052 0.000 1.211 10 K HN 0.770 nan 8.250 nan 0.000 0.426 11 Q N 1.394 121.192 119.800 -0.004 0.000 2.484 11 Q HA 0.673 5.013 4.340 -0.000 0.000 0.285 11 Q C -1.418 174.584 176.000 0.004 0.000 1.097 11 Q CA -1.221 54.587 55.803 0.008 0.000 0.802 11 Q CB 2.676 31.420 28.738 0.011 0.000 1.444 11 Q HN 0.254 nan 8.270 nan 0.000 0.429 12 K N 0.321 120.728 120.400 0.011 0.000 2.561 12 K HA 0.375 4.695 4.320 -0.000 0.000 0.254 12 K C -1.800 174.805 176.600 0.009 0.000 0.942 12 K CA -0.104 56.188 56.287 0.008 0.000 0.818 12 K CB 2.539 35.044 32.500 0.010 0.000 1.306 12 K HN 0.726 nan 8.250 nan 0.000 0.435 13 T N 2.920 117.475 114.554 0.001 0.000 2.767 13 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 13 T C -1.098 173.599 174.700 -0.005 0.000 0.973 13 T CA -0.445 61.653 62.100 -0.004 0.000 0.996 13 T CB 1.151 70.012 68.868 -0.011 0.000 0.927 13 T HN 0.522 nan 8.240 nan 0.000 0.456 14 E N 2.059 122.256 120.200 -0.005 0.000 2.314 14 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 14 E C -1.261 175.333 176.600 -0.011 0.000 0.884 14 E CA -0.699 55.699 56.400 -0.004 0.000 0.753 14 E CB 1.471 31.176 29.700 0.008 0.000 1.213 14 E HN 0.315 nan 8.360 nan 0.000 0.432 15 V N 4.070 123.976 119.914 -0.013 0.000 2.439 15 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 15 V C -0.367 175.726 176.094 -0.002 0.000 1.040 15 V CA -0.338 61.952 62.300 -0.017 0.000 1.002 15 V CB 0.819 32.633 31.823 -0.016 0.000 1.000 15 V HN 0.489 nan 8.190 nan 0.000 0.477 16 V N 4.235 124.151 119.914 0.002 0.000 2.409 16 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 16 V C 0.518 176.631 176.094 0.032 0.000 1.020 16 V CA -0.660 61.654 62.300 0.024 0.000 0.848 16 V CB 1.195 33.043 31.823 0.041 0.000 0.990 16 V HN 1.100 nan 8.190 nan 0.000 0.430 17 C N 4.460 123.781 119.300 0.035 0.000 3.886 17 C HA -0.145 4.315 4.460 -0.000 0.000 0.295 17 C C 1.776 176.788 174.990 0.036 0.000 1.411 17 C CA 0.889 59.930 59.018 0.039 0.000 2.059 17 C CB -2.357 25.415 27.740 0.054 0.000 1.329 17 C HN 1.858 nan 8.230 nan 0.000 0.670 18 G N -2.311 106.502 108.800 0.022 0.000 2.179 18 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 18 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 18 G C -0.086 174.815 174.900 0.001 0.000 0.977 18 G CA 0.241 45.351 45.100 0.017 0.000 0.641 18 G HN 1.375 nan 8.290 nan 0.000 0.533 19 V N 1.924 121.829 119.914 -0.015 0.000 2.378 19 V HA 0.478 4.598 4.120 -0.000 0.000 0.288 19 V C -2.082 173.938 176.094 -0.123 0.000 1.016 19 V CA -1.880 60.365 62.300 -0.091 0.000 0.840 19 V CB 1.959 33.746 31.823 -0.059 0.000 0.994 19 V HN 0.067 nan 8.190 nan 0.000 0.431 20 P HA 0.179 nan 4.420 nan 0.000 0.262 20 P C -0.342 176.874 177.300 -0.141 0.000 1.199 20 P CA 0.456 63.477 63.100 -0.131 0.000 0.763 20 P CB 0.254 31.872 31.700 -0.136 0.000 0.790 21 T N 3.550 118.061 114.554 -0.072 0.000 2.841 21 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 21 T C -0.656 174.035 174.700 -0.015 0.000 0.991 21 T CA -0.614 61.462 62.100 -0.040 0.000 0.966 21 T CB 1.236 70.103 68.868 -0.000 0.000 0.962 21 T HN 0.320 nan 8.240 nan 0.000 0.438 22 Q N 2.902 122.698 119.800 -0.008 0.000 2.290 22 Q HA 0.638 4.978 4.340 -0.000 0.000 0.259 22 Q C -1.437 174.580 176.000 0.028 0.000 0.941 22 Q CA -0.594 55.213 55.803 0.007 0.000 0.912 22 Q CB 0.979 29.719 28.738 0.003 0.000 1.244 22 Q HN 0.465 nan 8.270 nan 0.000 0.441 23 V N 4.418 124.353 119.914 0.035 0.000 2.495 23 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 23 V C -0.707 175.416 176.094 0.049 0.000 1.031 23 V CA -0.664 61.668 62.300 0.053 0.000 0.871 23 V CB 1.928 33.792 31.823 0.068 0.000 0.988 23 V HN 0.634 nan 8.190 nan 0.000 0.432 24 V N 2.861 122.810 119.914 0.058 0.000 2.686 24 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 24 V C -0.606 175.534 176.094 0.076 0.000 1.065 24 V CA -0.498 61.835 62.300 0.055 0.000 0.894 24 V CB 1.929 33.779 31.823 0.046 0.000 1.004 24 V HN 0.937 nan 8.190 nan 0.000 0.424 25 C N 2.833 122.181 119.300 0.080 0.000 2.408 25 C HA 0.830 5.290 4.460 -0.000 0.000 0.321 25 C C 0.380 175.414 174.990 0.074 0.000 1.245 25 C CA -0.260 58.833 59.018 0.125 0.000 1.523 25 C CB 1.577 29.451 27.740 0.225 0.000 2.178 25 C HN 0.960 nan 8.230 nan 0.000 0.488 26 T N 2.408 116.997 114.554 0.059 0.000 2.881 26 T HA 0.675 5.025 4.350 -0.000 0.000 0.290 26 T C -0.405 174.190 174.700 -0.175 0.000 1.000 26 T CA -0.195 61.844 62.100 -0.101 0.000 0.978 26 T CB 1.613 70.397 68.868 -0.140 0.000 0.997 26 T HN 0.851 nan 8.240 nan 0.000 0.443 27 A N 3.297 125.955 122.820 -0.270 0.000 2.260 27 A HA 0.818 5.138 4.320 -0.000 0.000 0.314 27 A C -0.914 176.449 177.584 -0.367 0.000 1.257 27 A CA -0.467 51.480 52.037 -0.149 0.000 0.871 27 A CB -0.020 18.977 19.000 -0.005 0.000 1.166 27 A HN 0.677 nan 8.150 nan 0.000 0.522 28 F N 0.794 120.792 119.950 0.080 0.000 2.557 28 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 28 F C 1.875 177.715 175.800 0.067 0.000 1.058 28 F CA 0.088 58.132 58.000 0.074 0.000 0.988 28 F CB 1.684 40.739 39.000 0.091 0.000 1.275 28 F HN 0.562 nan 8.300 nan 0.000 0.488 29 S N -0.041 115.827 115.700 0.281 0.000 2.365 29 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 29 S C 1.555 176.223 174.600 0.113 0.000 1.039 29 S CA 2.380 60.672 58.200 0.153 0.000 1.033 29 S CB -0.321 62.953 63.200 0.124 0.000 0.887 29 S HN 0.553 nan 8.310 nan 0.000 0.447 30 S N -0.657 115.128 115.700 0.141 0.000 2.603 30 S HA 0.374 4.844 4.470 -0.000 0.000 0.232 30 S C -0.721 173.748 174.600 -0.219 0.000 1.016 30 S CA -0.502 57.678 58.200 -0.033 0.000 0.976 30 S CB 0.326 63.478 63.200 -0.080 0.000 0.921 30 S HN 0.637 nan 8.310 nan 0.000 0.516 31 H N -0.112 119.020 119.070 0.105 0.000 2.961 31 H HA 0.484 5.040 4.556 -0.000 0.000 0.371 31 H C -1.020 174.411 175.328 0.171 0.000 1.190 31 H CA -0.770 55.330 56.048 0.087 0.000 1.138 31 H CB 0.924 30.714 29.762 0.048 0.000 1.816 31 H HN 0.013 nan 8.280 nan 0.000 0.551 32 I N 2.733 123.418 120.570 0.192 0.000 2.339 32 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 32 I C -0.512 175.703 176.117 0.162 0.000 0.994 32 I CA -0.640 60.745 61.300 0.141 0.000 1.191 32 I CB 1.020 38.966 38.000 -0.090 0.000 1.343 32 I HN 0.350 nan 8.210 nan 0.000 0.458 33 L N 8.621 129.994 121.223 0.250 0.000 2.276 33 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 33 L C -0.625 176.318 176.870 0.121 0.000 1.061 33 L CA -0.035 54.919 54.840 0.190 0.000 0.807 33 L CB 1.277 43.517 42.059 0.301 0.000 1.177 33 L HN 0.311 nan 8.230 nan 0.000 0.429 34 V N 5.998 125.953 119.914 0.069 0.000 2.444 34 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 34 V C -0.449 175.681 176.094 0.060 0.000 1.022 34 V CA -0.678 61.658 62.300 0.061 0.000 0.850 34 V CB 1.780 33.612 31.823 0.014 0.000 0.992 34 V HN 0.527 nan 8.190 nan 0.000 0.426 35 V N 5.545 125.501 119.914 0.068 0.000 2.448 35 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 35 V C -0.347 175.787 176.094 0.068 0.000 1.025 35 V CA -0.538 61.799 62.300 0.062 0.000 0.859 35 V CB 2.028 33.885 31.823 0.058 0.000 0.988 35 V HN 0.618 nan 8.190 nan 0.000 0.431 36 V N 3.933 123.892 119.914 0.075 0.000 2.349 36 V HA 0.512 4.632 4.120 -0.000 0.000 0.284 36 V C 0.022 176.164 176.094 0.080 0.000 1.014 36 V CA -0.258 62.093 62.300 0.086 0.000 0.826 36 V CB 1.595 33.491 31.823 0.121 0.000 1.009 36 V HN 0.912 nan 8.190 nan 0.000 0.431 37 T N 5.078 119.668 114.554 0.059 0.000 2.841 37 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 37 T C -0.798 173.916 174.700 0.025 0.000 0.991 37 T CA -0.371 61.759 62.100 0.051 0.000 0.966 37 T CB 1.370 70.262 68.868 0.041 0.000 0.962 37 T HN 0.712 nan 8.240 nan 0.000 0.438 38 Q N 2.690 122.519 119.800 0.047 0.000 2.377 38 Q HA 0.529 4.868 4.340 -0.000 0.000 0.271 38 Q C -0.612 175.451 176.000 0.105 0.000 1.077 38 Q CA -1.031 54.751 55.803 -0.036 0.000 0.820 38 Q CB 1.955 30.706 28.738 0.020 0.000 1.347 38 Q HN 0.827 nan 8.270 nan 0.000 0.444 39 F N 0.565 120.520 119.950 0.009 0.000 3.034 39 F HA -0.268 4.259 4.527 0.000 0.000 0.286 39 F C 1.078 176.881 175.800 0.005 0.000 0.804 39 F CA 1.141 59.144 58.000 0.005 0.000 1.161 39 F CB -1.909 37.091 39.000 0.000 0.000 1.317 39 F HN 1.005 nan 8.300 nan 0.000 0.453 40 G N -0.624 108.234 108.800 0.097 0.000 2.179 40 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.260 40 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.260 40 G C 0.370 175.311 174.900 0.068 0.000 0.977 40 G CA 0.292 45.431 45.100 0.065 0.000 0.641 40 G HN 0.503 nan 8.290 nan 0.000 0.533 41 K N -0.406 120.048 120.400 0.090 0.000 2.144 41 K HA 0.622 4.941 4.320 -0.000 0.000 0.270 41 K C 1.313 177.944 176.600 0.052 0.000 1.005 41 K CA -0.440 55.888 56.287 0.068 0.000 0.932 41 K CB 1.314 33.860 32.500 0.077 0.000 1.021 41 K HN 0.126 nan 8.250 nan 0.000 0.462 42 M N 1.283 120.905 119.600 0.037 0.000 2.288 42 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 42 M C 0.720 177.038 176.300 0.030 0.000 1.072 42 M CA 1.865 57.183 55.300 0.031 0.000 1.132 42 M CB 0.059 32.672 32.600 0.020 0.000 1.386 42 M HN 1.047 nan 8.290 nan 0.000 0.432 43 G N -0.045 108.770 108.800 0.024 0.000 2.542 43 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 43 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 43 G C -0.410 174.493 174.900 0.006 0.000 1.286 43 G CA -0.194 44.916 45.100 0.018 0.000 0.904 43 G HN 0.379 nan 8.290 nan 0.000 0.577 44 T N 1.060 115.614 114.554 0.001 0.000 2.832 44 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 44 T C 0.238 174.933 174.700 -0.009 0.000 0.968 44 T CA -0.086 62.007 62.100 -0.012 0.000 1.107 44 T CB 1.516 70.369 68.868 -0.026 0.000 0.916 44 T HN 0.790 nan 8.240 nan 0.000 0.517 45 L N 5.573 126.785 121.223 -0.018 0.000 2.281 45 L HA 0.518 4.858 4.340 -0.000 0.000 0.285 45 L C -0.822 176.026 176.870 -0.037 0.000 1.074 45 L CA -0.053 54.775 54.840 -0.021 0.000 0.817 45 L CB 0.611 42.657 42.059 -0.022 0.000 1.168 45 L HN 0.443 nan 8.230 nan 0.000 0.434 46 V N 3.971 123.864 119.914 -0.035 0.000 2.577 46 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 46 V C -0.197 175.879 176.094 -0.029 0.000 1.042 46 V CA -0.637 61.630 62.300 -0.054 0.000 0.872 46 V CB 1.903 33.680 31.823 -0.078 0.000 0.998 46 V HN 0.857 nan 8.190 nan 0.000 0.423 47 S N 5.487 121.176 115.700 -0.018 0.000 2.554 47 S HA 0.859 5.329 4.470 -0.000 0.000 0.278 47 S C -0.936 173.669 174.600 0.009 0.000 1.242 47 S CA -0.614 57.590 58.200 0.007 0.000 1.051 47 S CB 1.249 64.462 63.200 0.022 0.000 0.986 47 S HN 0.449 nan 8.310 nan 0.000 0.502 48 L N 2.669 123.896 121.223 0.007 0.000 2.406 48 L HA 0.580 4.919 4.340 -0.000 0.000 0.272 48 L C -0.322 176.537 176.870 -0.018 0.000 0.980 48 L CA -0.240 54.597 54.840 -0.006 0.000 0.831 48 L CB 1.765 43.807 42.059 -0.030 0.000 1.253 48 L HN 0.946 nan 8.230 nan 0.000 0.406 49 E N 2.464 122.656 120.200 -0.014 0.000 2.356 49 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 49 E C -2.961 173.621 176.600 -0.029 0.000 0.904 49 E CA -2.462 53.917 56.400 -0.034 0.000 0.757 49 E CB 2.053 31.733 29.700 -0.035 0.000 1.232 49 E HN 0.113 nan 8.360 nan 0.000 0.442 50 P HA -0.056 nan 4.420 nan 0.000 0.263 50 P C -0.177 177.110 177.300 -0.021 0.000 1.195 50 P CA 0.217 63.298 63.100 -0.032 0.000 0.762 50 P CB 0.774 32.450 31.700 -0.040 0.000 0.799 51 S N 2.264 117.956 115.700 -0.013 0.000 2.573 51 S HA 0.063 4.533 4.470 -0.000 0.000 0.277 51 S C 1.256 175.850 174.600 -0.011 0.000 1.346 51 S CA 0.068 58.263 58.200 -0.009 0.000 1.034 51 S CB 0.098 63.295 63.200 -0.005 0.000 0.879 51 S HN 0.446 nan 8.310 nan 0.000 0.528 52 S N 2.609 118.304 115.700 -0.009 0.000 2.486 52 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 52 S C 1.634 176.230 174.600 -0.007 0.000 1.011 52 S CA 0.321 58.516 58.200 -0.009 0.000 0.921 52 S CB -0.133 63.062 63.200 -0.008 0.000 0.785 52 S HN 0.551 nan 8.310 nan 0.000 0.517 53 V N 1.991 121.901 119.914 -0.006 0.000 2.719 53 V HA 0.154 4.274 4.120 -0.000 0.000 0.252 53 V C 1.551 177.642 176.094 -0.005 0.000 1.065 53 V CA 0.847 63.144 62.300 -0.005 0.000 1.086 53 V CB -1.256 30.565 31.823 -0.004 0.000 0.700 53 V HN 0.579 nan 8.190 nan 0.000 0.467 54 A N 0.634 123.451 122.820 -0.006 0.000 2.535 54 A HA 0.322 4.642 4.320 -0.000 0.000 0.290 54 A C 1.179 178.760 177.584 -0.006 0.000 1.270 54 A CA 0.882 52.916 52.037 -0.006 0.000 0.937 54 A CB 0.005 19.001 19.000 -0.007 0.000 1.096 54 A HN 0.347 nan 8.150 nan 0.000 0.534 55 S N 1.460 117.157 115.700 -0.005 0.000 3.224 55 S HA 0.088 4.558 4.470 -0.000 0.000 0.171 55 S C 0.635 175.233 174.600 -0.003 0.000 0.846 55 S CA 0.373 58.570 58.200 -0.004 0.000 1.328 55 S CB -0.015 63.183 63.200 -0.003 0.000 0.614 55 S HN 0.666 nan 8.310 nan 0.000 0.578 56 D N 0.938 121.337 120.400 -0.002 0.000 3.038 56 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 56 D C -0.969 175.331 176.300 0.000 0.000 1.245 56 D CA -0.009 53.991 54.000 -0.001 0.000 0.871 56 D CB -0.134 40.666 40.800 -0.000 0.000 1.089 56 D HN 0.076 nan 8.370 nan 0.000 0.464 57 V N 0.753 120.667 119.914 -0.000 0.000 2.461 57 V HA 0.050 4.170 4.120 -0.000 0.000 0.275 57 V C 1.514 177.609 176.094 0.001 0.000 1.047 57 V CA -0.310 61.991 62.300 0.001 0.000 0.955 57 V CB 1.610 33.434 31.823 0.001 0.000 0.988 57 V HN 0.196 nan 8.190 nan 0.000 0.471 58 S N 2.601 118.303 115.700 0.003 0.000 2.440 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 58 S C 0.999 175.601 174.600 0.003 0.000 1.010 58 S CA 1.076 59.278 58.200 0.004 0.000 0.972 58 S CB -0.181 63.023 63.200 0.007 0.000 0.774 58 S HN 0.853 nan 8.310 nan 0.000 0.501 59 K N 1.732 122.134 120.400 0.004 0.000 2.263 59 K HA 0.420 4.740 4.320 -0.000 0.000 0.272 59 K C -3.456 173.142 176.600 -0.003 0.000 1.033 59 K CA -2.552 53.736 56.287 0.001 0.000 0.884 59 K CB 0.708 33.212 32.500 0.008 0.000 1.107 59 K HN -0.114 nan 8.250 nan 0.000 0.460 60 P HA -0.093 nan 4.420 nan 0.000 0.267 60 P C 0.074 177.370 177.300 -0.007 0.000 1.200 60 P CA -0.433 62.661 63.100 -0.010 0.000 0.772 60 P CB 0.423 32.113 31.700 -0.016 0.000 0.855 61 V N 1.253 121.164 119.914 -0.004 0.000 2.843 61 V HA 0.194 4.314 4.120 -0.000 0.000 0.305 61 V C -0.037 176.055 176.094 -0.003 0.000 1.065 61 V CA -0.232 62.067 62.300 -0.001 0.000 1.116 61 V CB -0.266 31.558 31.823 0.001 0.000 0.968 61 V HN 0.224 nan 8.190 nan 0.000 0.487 62 L N 3.294 124.518 121.223 0.002 0.000 2.325 62 L HA 0.474 4.814 4.340 -0.000 0.000 0.279 62 L C 0.537 177.416 176.870 0.016 0.000 1.054 62 L CA -0.292 54.549 54.840 0.002 0.000 0.804 62 L CB 1.798 43.855 42.059 -0.003 0.000 1.200 62 L HN 0.772 nan 8.230 nan 0.000 0.436 63 T N 0.986 115.549 114.554 0.016 0.000 2.771 63 T HA 0.366 4.716 4.350 -0.000 0.000 0.291 63 T C 0.128 174.862 174.700 0.057 0.000 0.954 63 T CA -0.488 61.631 62.100 0.032 0.000 1.045 63 T CB 0.792 69.673 68.868 0.021 0.000 0.917 63 T HN 0.687 nan 8.240 nan 0.000 0.484 64 T N 1.123 115.744 114.554 0.112 0.000 2.829 64 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 64 T C -0.713 174.120 174.700 0.222 0.000 0.999 64 T CA -1.059 61.140 62.100 0.164 0.000 0.983 64 T CB 1.727 70.754 68.868 0.265 0.000 0.968 64 T HN 0.475 nan 8.240 nan 0.000 0.446 65 K N 2.599 123.066 120.400 0.112 0.000 2.541 65 K HA 0.545 4.865 4.320 -0.000 0.000 0.250 65 K C -1.303 175.297 176.600 0.000 0.000 0.950 65 K CA -0.827 55.525 56.287 0.109 0.000 0.805 65 K CB 2.031 34.568 32.500 0.063 0.000 1.166 65 K HN 0.565 nan 8.250 nan 0.000 0.430 66 V N 6.698 126.601 119.914 -0.019 0.000 2.455 66 V HA 0.098 4.218 4.120 -0.000 0.000 0.273 66 V C 1.059 177.145 176.094 -0.014 0.000 1.045 66 V CA -0.003 62.255 62.300 -0.070 0.000 0.976 66 V CB 0.998 32.774 31.823 -0.079 0.000 0.993 66 V HN 0.827 nan 8.190 nan 0.000 0.475 67 L N 4.795 126.004 121.223 -0.023 0.000 2.470 67 L HA 0.357 4.697 4.340 -0.000 0.000 0.219 67 L C 0.027 176.888 176.870 -0.014 0.000 1.071 67 L CA 0.588 55.419 54.840 -0.015 0.000 0.850 67 L CB 0.341 42.387 42.059 -0.022 0.000 1.040 67 L HN 0.420 nan 8.230 nan 0.000 0.475 68 L N -0.430 120.782 121.223 -0.018 0.000 2.472 68 L HA 0.757 5.097 4.340 -0.000 0.000 0.260 68 L C -0.215 176.646 176.870 -0.015 0.000 0.963 68 L CA 0.290 55.121 54.840 -0.014 0.000 0.829 68 L CB 1.723 43.773 42.059 -0.015 0.000 1.348 68 L HN 0.172 nan 8.230 nan 0.000 0.408 69 G N 2.720 111.513 108.800 -0.011 0.000 2.582 69 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.222 69 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.222 69 G C -1.283 173.613 174.900 -0.008 0.000 1.311 69 G CA -0.726 44.367 45.100 -0.011 0.000 0.915 69 G HN 0.649 nan 8.290 nan 0.000 0.528 70 Q N 0.815 120.609 119.800 -0.009 0.000 2.293 70 Q HA 0.307 4.647 4.340 -0.000 0.000 0.263 70 Q C -0.467 175.541 176.000 0.013 0.000 1.002 70 Q CA -0.106 55.698 55.803 0.001 0.000 0.910 70 Q CB 1.404 30.140 28.738 -0.004 0.000 1.185 70 Q HN 0.561 nan 8.270 nan 0.000 0.401 71 D N 3.467 123.888 120.400 0.035 0.000 2.411 71 D HA 0.167 4.807 4.640 -0.000 0.000 0.225 71 D C -0.756 175.605 176.300 0.101 0.000 1.156 71 D CA -0.266 53.783 54.000 0.082 0.000 0.874 71 D CB 0.346 41.203 40.800 0.096 0.000 1.034 71 D HN 0.455 nan 8.370 nan 0.000 0.502 72 E N 2.185 122.463 120.200 0.129 0.000 2.408 72 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 72 E C -2.467 174.251 176.600 0.196 0.000 0.935 72 E CA -1.599 54.870 56.400 0.114 0.000 0.775 72 E CB 0.894 30.628 29.700 0.057 0.000 1.277 72 E HN -0.059 nan 8.360 nan 0.000 0.455 73 P HA -0.097 nan 4.420 nan 0.000 0.216 73 P C 1.050 178.447 177.300 0.162 0.000 1.150 73 P CA 1.173 64.338 63.100 0.109 0.000 0.837 73 P CB 0.155 31.875 31.700 0.033 0.000 0.786 74 L N -1.532 119.761 121.223 0.117 0.000 2.046 74 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 74 L C 2.317 179.274 176.870 0.146 0.000 1.077 74 L CA 0.987 55.893 54.840 0.110 0.000 0.747 74 L CB -0.873 41.220 42.059 0.057 0.000 0.896 74 L HN -0.055 nan 8.230 nan 0.000 0.432 75 I N -0.723 119.915 120.570 0.113 0.000 2.454 75 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 75 I C 2.539 178.721 176.117 0.108 0.000 1.156 75 I CA 1.522 62.874 61.300 0.087 0.000 1.433 75 I CB -0.495 37.500 38.000 -0.007 0.000 1.082 75 I HN 0.241 nan 8.210 nan 0.000 0.432 76 H N -1.026 118.096 119.070 0.087 0.000 2.333 76 H HA -0.021 4.534 4.556 -0.000 0.000 0.302 76 H C 2.370 177.749 175.328 0.084 0.000 1.075 76 H CA 1.812 57.904 56.048 0.073 0.000 1.348 76 H CB -0.159 29.631 29.762 0.045 0.000 1.393 76 H HN 0.195 nan 8.280 nan 0.000 0.509 77 V N 1.155 121.207 119.914 0.230 0.000 2.343 77 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 77 V C 2.296 178.486 176.094 0.160 0.000 1.051 77 V CA 1.636 64.031 62.300 0.157 0.000 1.036 77 V CB -0.793 31.110 31.823 0.133 0.000 0.654 77 V HN 0.210 nan 8.190 nan 0.000 0.451 78 F N 1.335 121.317 119.950 0.054 0.000 2.095 78 F HA -0.184 4.343 4.527 0.000 0.000 0.298 78 F C 2.316 178.138 175.800 0.036 0.000 1.104 78 F CA 1.572 59.597 58.000 0.042 0.000 1.232 78 F CB -0.553 38.468 39.000 0.033 0.000 0.987 78 F HN 0.081 nan 8.300 nan 0.000 0.475 79 A N 0.067 122.975 122.820 0.147 0.000 1.883 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 79 A C 2.282 179.847 177.584 -0.033 0.000 1.186 79 A CA 2.002 54.060 52.037 0.035 0.000 0.624 79 A CB -0.837 18.184 19.000 0.036 0.000 0.822 79 A HN 0.431 nan 8.150 nan 0.000 0.444 80 K N -0.517 119.886 120.400 0.006 0.000 2.044 80 K HA -0.172 4.147 4.320 -0.000 0.000 0.210 80 K C 1.903 178.487 176.600 -0.028 0.000 1.049 80 K CA 1.585 57.870 56.287 -0.003 0.000 0.927 80 K CB -0.233 32.285 32.500 0.030 0.000 0.713 80 K HN 0.443 nan 8.250 nan 0.000 0.443 81 N N 0.935 119.600 118.700 -0.058 0.000 2.166 81 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 81 N C 1.783 177.237 175.510 -0.092 0.000 1.019 81 N CA 0.855 53.859 53.050 -0.076 0.000 0.856 81 N CB -0.160 38.265 38.487 -0.104 0.000 0.993 81 N HN 0.070 nan 8.380 nan 0.000 0.426 82 L N 0.702 121.803 121.223 -0.204 0.000 2.056 82 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 82 L C 1.688 178.569 176.870 0.019 0.000 1.078 82 L CA 1.286 56.034 54.840 -0.154 0.000 0.749 82 L CB -0.045 41.833 42.059 -0.302 0.000 0.901 82 L HN 0.117 nan 8.230 nan 0.000 0.433 83 V N -5.087 114.788 119.914 -0.066 0.000 3.252 83 V HA 0.511 4.631 4.120 -0.000 0.000 0.320 83 V C 1.867 177.833 176.094 -0.214 0.000 1.459 83 V CA 0.205 62.380 62.300 -0.208 0.000 1.095 83 V CB -0.692 30.990 31.823 -0.235 0.000 0.997 83 V HN 0.196 nan 8.190 nan 0.000 0.469 84 A N 2.107 124.891 122.820 -0.060 0.000 1.958 84 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 84 A C 1.868 179.426 177.584 -0.043 0.000 1.178 84 A CA 2.445 54.457 52.037 -0.041 0.000 0.642 84 A CB -0.846 18.165 19.000 0.018 0.000 0.816 84 A HN 1.126 nan 8.150 nan 0.000 0.453 85 F N -0.627 119.275 119.950 -0.080 0.000 2.325 85 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 85 F C 1.774 177.492 175.800 -0.137 0.000 1.090 85 F CA 1.015 58.979 58.000 -0.059 0.000 1.392 85 F CB -0.865 38.139 39.000 0.006 0.000 1.053 85 F HN -0.025 nan 8.300 nan 0.000 0.521 86 V N 0.431 119.711 119.914 -1.057 0.000 2.255 86 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 86 V C 2.850 178.431 176.094 -0.856 0.000 1.051 86 V CA 2.212 63.763 62.300 -1.249 0.000 1.018 86 V CB -1.230 29.861 31.823 -1.221 0.000 0.641 86 V HN 0.621 nan 8.190 nan 0.000 0.445 87 S N -0.910 114.483 115.700 -0.512 0.000 2.356 87 S HA -0.284 4.186 4.470 -0.000 0.000 0.223 87 S C 2.074 176.534 174.600 -0.233 0.000 1.032 87 S CA 2.088 60.090 58.200 -0.330 0.000 1.005 87 S CB -0.279 62.793 63.200 -0.214 0.000 0.867 87 S HN 0.690 nan 8.310 nan 0.000 0.449 88 Q N 0.363 120.069 119.800 -0.157 0.000 2.077 88 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 88 Q C 2.175 178.145 176.000 -0.049 0.000 0.989 88 Q CA 2.063 57.826 55.803 -0.066 0.000 0.853 88 Q CB -0.214 28.524 28.738 -0.000 0.000 0.907 88 Q HN 0.682 nan 8.270 nan 0.000 0.418 89 E N -0.189 119.971 120.200 -0.066 0.000 2.285 89 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 89 E C 1.257 177.862 176.600 0.009 0.000 0.997 89 E CA 0.542 56.974 56.400 0.053 0.000 0.845 89 E CB 0.132 30.012 29.700 0.300 0.000 0.782 89 E HN 0.286 nan 8.360 nan 0.000 0.491 90 A N 0.656 123.324 122.820 -0.254 0.000 2.302 90 A HA 0.320 4.640 4.320 -0.000 0.000 0.219 90 A C 1.318 178.871 177.584 -0.053 0.000 1.243 90 A CA 0.606 52.522 52.037 -0.202 0.000 0.856 90 A CB -0.289 18.440 19.000 -0.452 0.000 0.893 90 A HN 0.252 nan 8.150 nan 0.000 0.491 91 G N 0.151 108.932 108.800 -0.032 0.000 2.270 91 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.224 91 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.224 91 G C 0.053 174.924 174.900 -0.047 0.000 1.079 91 G CA -0.028 45.062 45.100 -0.016 0.000 0.807 91 G HN 0.706 nan 8.290 nan 0.000 0.492 92 N N -1.015 117.644 118.700 -0.068 0.000 2.677 92 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 92 N C 1.005 176.449 175.510 -0.110 0.000 1.073 92 N CA 1.612 54.610 53.050 -0.088 0.000 0.737 92 N CB -0.476 37.975 38.487 -0.060 0.000 0.999 92 N HN 0.919 nan 8.380 nan 0.000 0.543 93 R N 0.207 120.630 120.500 -0.128 0.000 2.811 93 R HA 0.321 4.661 4.340 -0.000 0.000 0.265 93 R C 0.817 177.009 176.300 -0.180 0.000 1.026 93 R CA 0.510 56.520 56.100 -0.151 0.000 1.142 93 R CB 0.300 30.530 30.300 -0.117 0.000 1.027 93 R HN 0.300 nan 8.270 nan 0.000 0.465 94 A N 1.629 124.303 122.820 -0.242 0.000 2.332 94 A HA 0.372 4.692 4.320 -0.000 0.000 0.258 94 A C -0.330 177.210 177.584 -0.073 0.000 1.087 94 A CA -0.448 51.482 52.037 -0.179 0.000 0.802 94 A CB 0.800 19.639 19.000 -0.268 0.000 1.042 94 A HN 0.385 nan 8.150 nan 0.000 0.489 95 V N 1.681 121.578 119.914 -0.028 0.000 2.604 95 V HA 0.438 4.557 4.120 -0.000 0.000 0.305 95 V C -0.740 175.378 176.094 0.039 0.000 1.043 95 V CA -0.470 61.817 62.300 -0.021 0.000 0.888 95 V CB 1.438 33.185 31.823 -0.127 0.000 0.995 95 V HN 0.780 nan 8.190 nan 0.000 0.429 96 L N 5.935 127.189 121.223 0.051 0.000 2.298 96 L HA 0.697 5.037 4.340 -0.000 0.000 0.284 96 L C -0.959 175.916 176.870 0.007 0.000 1.013 96 L CA -0.243 54.607 54.840 0.016 0.000 0.824 96 L CB 1.349 43.393 42.059 -0.026 0.000 1.221 96 L HN 0.636 nan 8.230 nan 0.000 0.418 97 L N 5.575 126.797 121.223 -0.002 0.000 2.313 97 L HA 0.871 5.211 4.340 -0.000 0.000 0.283 97 L C -0.541 176.338 176.870 0.016 0.000 1.013 97 L CA -0.264 54.580 54.840 0.008 0.000 0.816 97 L CB 1.533 43.594 42.059 0.004 0.000 1.236 97 L HN 0.728 nan 8.230 nan 0.000 0.419 98 A N 5.173 128.011 122.820 0.029 0.000 2.258 98 A HA 0.689 5.009 4.320 -0.000 0.000 0.316 98 A C -1.199 176.417 177.584 0.053 0.000 1.279 98 A CA -0.484 51.572 52.037 0.031 0.000 0.876 98 A CB 1.073 20.090 19.000 0.028 0.000 1.170 98 A HN 0.789 nan 8.150 nan 0.000 0.520 99 V N 2.682 122.632 119.914 0.059 0.000 2.525 99 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 99 V C -0.339 175.795 176.094 0.067 0.000 1.034 99 V CA 0.104 62.461 62.300 0.094 0.000 0.863 99 V CB 1.583 33.503 31.823 0.161 0.000 0.999 99 V HN 1.452 nan 8.190 nan 0.000 0.423 100 A N 6.470 129.333 122.820 0.073 0.000 2.709 100 A HA 0.763 5.083 4.320 -0.000 0.000 0.332 100 A C -1.162 176.471 177.584 0.081 0.000 1.241 100 A CA -0.367 51.706 52.037 0.060 0.000 0.782 100 A CB 1.055 20.099 19.000 0.073 0.000 1.109 100 A HN 0.918 nan 8.150 nan 0.000 0.472 101 V N 3.130 123.059 119.914 0.025 0.000 2.407 101 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 101 V C 1.215 177.292 176.094 -0.029 0.000 1.018 101 V CA -0.475 61.841 62.300 0.026 0.000 0.842 101 V CB 1.597 33.411 31.823 -0.015 0.000 0.996 101 V HN 0.988 nan 8.190 nan 0.000 0.426 102 K N 2.544 122.990 120.400 0.077 0.000 2.031 102 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 102 K C 0.002 176.577 176.600 -0.043 0.000 1.049 102 K CA 1.202 57.491 56.287 0.003 0.000 0.939 102 K CB 0.338 32.842 32.500 0.006 0.000 0.717 102 K HN 0.715 nan 8.250 nan 0.000 0.438 103 D N 1.494 121.891 120.400 -0.005 0.000 2.469 103 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 103 D C -1.185 175.098 176.300 -0.027 0.000 1.173 103 D CA -0.324 53.663 54.000 -0.022 0.000 0.882 103 D CB 1.802 42.612 40.800 0.016 0.000 1.129 103 D HN 0.042 nan 8.370 nan 0.000 0.549 104 K N 0.917 121.256 120.400 -0.101 0.000 2.218 104 K HA 0.508 4.828 4.320 -0.000 0.000 0.276 104 K C 0.301 176.947 176.600 0.076 0.000 1.022 104 K CA -0.371 55.873 56.287 -0.071 0.000 0.946 104 K CB 1.073 33.368 32.500 -0.340 0.000 1.000 104 K HN 0.437 nan 8.250 nan 0.000 0.468 105 S N 1.367 117.172 115.700 0.175 0.000 2.596 105 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 105 S C 0.647 175.340 174.600 0.155 0.000 1.155 105 S CA -1.048 57.231 58.200 0.133 0.000 0.827 105 S CB 1.153 64.406 63.200 0.087 0.000 1.130 105 S HN 0.782 nan 8.310 nan 0.000 0.467 106 M N 0.815 120.477 119.600 0.104 0.000 2.108 106 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 106 M C 1.440 177.778 176.300 0.064 0.000 1.066 106 M CA 2.304 57.650 55.300 0.077 0.000 1.107 106 M CB -0.743 31.888 32.600 0.051 0.000 1.356 106 M HN 0.887 nan 8.290 nan 0.000 0.406 107 E N 0.391 120.627 120.200 0.060 0.000 2.051 107 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 107 E C 1.986 178.624 176.600 0.063 0.000 0.991 107 E CA 1.688 58.118 56.400 0.049 0.000 0.799 107 E CB -0.727 28.999 29.700 0.043 0.000 0.748 107 E HN 0.744 nan 8.360 nan 0.000 0.449 108 G N 0.718 109.574 108.800 0.093 0.000 2.418 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 108 G C 1.583 176.565 174.900 0.135 0.000 1.158 108 G CA 0.607 45.779 45.100 0.120 0.000 0.771 108 G HN 0.180 nan 8.290 nan 0.000 0.545 109 L N 0.078 121.389 121.223 0.147 0.000 2.012 109 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 109 L C 3.046 179.916 176.870 0.000 0.000 1.073 109 L CA 1.668 56.534 54.840 0.043 0.000 0.748 109 L CB -0.196 41.841 42.059 -0.036 0.000 0.891 109 L HN 0.194 nan 8.230 nan 0.000 0.431 110 K N -0.471 119.934 120.400 0.009 0.000 2.026 110 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 110 K C 2.092 178.691 176.600 -0.001 0.000 1.048 110 K CA 1.348 57.628 56.287 -0.012 0.000 0.929 110 K CB -0.355 32.138 32.500 -0.012 0.000 0.713 110 K HN 0.394 nan 8.250 nan 0.000 0.439 111 A N 1.679 124.513 122.820 0.022 0.000 1.933 111 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 111 A C 2.174 179.785 177.584 0.045 0.000 1.175 111 A CA 1.269 53.323 52.037 0.028 0.000 0.628 111 A CB -0.677 18.344 19.000 0.036 0.000 0.814 111 A HN 0.155 nan 8.150 nan 0.000 0.444 112 L N -1.019 120.242 121.223 0.065 0.000 2.046 112 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 112 L C 2.853 179.788 176.870 0.108 0.000 1.077 112 L CA 1.475 56.368 54.840 0.089 0.000 0.747 112 L CB -0.523 41.601 42.059 0.109 0.000 0.896 112 L HN 0.366 nan 8.230 nan 0.000 0.432 113 R N -0.163 120.395 120.500 0.096 0.000 2.117 113 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 113 R C 2.147 178.513 176.300 0.110 0.000 1.143 113 R CA 1.199 57.390 56.100 0.153 0.000 0.968 113 R CB -0.344 29.962 30.300 0.009 0.000 0.863 113 R HN 0.392 nan 8.270 nan 0.000 0.444 114 E N 0.380 120.599 120.200 0.032 0.000 2.106 114 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 114 E C 2.182 178.820 176.600 0.063 0.000 0.984 114 E CA 0.899 57.312 56.400 0.022 0.000 0.806 114 E CB -0.155 29.543 29.700 -0.004 0.000 0.750 114 E HN 0.159 nan 8.360 nan 0.000 0.458 115 V N 1.589 121.550 119.914 0.077 0.000 2.358 115 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 115 V C 2.418 178.581 176.094 0.114 0.000 1.047 115 V CA 1.230 63.576 62.300 0.077 0.000 1.035 115 V CB -0.485 31.377 31.823 0.065 0.000 0.658 115 V HN 0.181 nan 8.190 nan 0.000 0.452 116 I N 0.107 120.789 120.570 0.188 0.000 2.208 116 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 116 I C 2.748 179.046 176.117 0.301 0.000 1.097 116 I CA 1.745 63.209 61.300 0.274 0.000 1.363 116 I CB -0.439 37.776 38.000 0.358 0.000 1.051 116 I HN 0.252 nan 8.210 nan 0.000 0.413 117 R N 1.199 121.887 120.500 0.313 0.000 2.091 117 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 117 R C 1.995 178.308 176.300 0.021 0.000 1.136 117 R CA 1.686 57.906 56.100 0.199 0.000 0.959 117 R CB -0.977 29.389 30.300 0.110 0.000 0.856 117 R HN 0.189 nan 8.270 nan 0.000 0.437 118 V N -0.688 119.240 119.914 0.023 0.000 2.759 118 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 118 V C 1.489 177.553 176.094 -0.050 0.000 1.080 118 V CA 1.573 63.861 62.300 -0.021 0.000 1.101 118 V CB -0.365 31.457 31.823 -0.002 0.000 0.698 118 V HN 0.473 nan 8.190 nan 0.000 0.477 119 C N 0.030 119.311 119.300 -0.032 0.000 2.589 119 C HA 0.241 4.701 4.460 -0.000 0.000 0.307 119 C C 1.152 176.023 174.990 -0.198 0.000 1.328 119 C CA -0.805 58.180 59.018 -0.055 0.000 1.742 119 C CB -1.667 26.091 27.740 0.031 0.000 2.037 119 C HN 0.564 nan 8.230 nan 0.000 0.592 120 Q N 1.571 121.121 119.800 -0.416 0.000 2.269 120 Q HA 0.102 4.442 4.340 -0.000 0.000 0.300 120 Q C 0.456 175.992 176.000 -0.773 0.000 1.070 120 Q CA 0.628 55.783 55.803 -1.080 0.000 0.957 120 Q CB 0.624 28.800 28.738 -0.936 0.000 1.131 120 Q HN 0.565 nan 8.270 nan 0.000 0.377 121 V N 1.956 121.444 119.914 -0.709 0.000 2.909 121 V HA 0.440 4.559 4.120 -0.000 0.000 0.362 121 V C -0.864 175.275 176.094 0.074 0.000 1.356 121 V CA -0.655 61.549 62.300 -0.159 0.000 1.195 121 V CB -1.355 30.482 31.823 0.024 0.000 1.256 121 V HN 0.743 nan 8.190 nan 0.000 0.567 122 W N 0.000 121.287 121.300 -0.022 0.000 2.388 122 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 122 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 122 W CB 0.000 29.445 29.460 -0.024 0.000 1.126 122 W HN 0.000 nan 8.180 nan 0.000 0.535