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 2vvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQR 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 K N 1.142 121.544 120.400 0.003 0.000 2.202 2 K HA 0.205 4.525 4.320 0.000 0.000 0.201 2 K C 0.531 177.149 176.600 0.031 0.000 1.051 2 K CA 0.840 57.135 56.287 0.013 0.000 0.977 2 K CB 0.816 33.319 32.500 0.006 0.000 0.792 2 K HN 0.622 nan 8.250 nan 0.000 0.469 3 K N 0.813 121.237 120.400 0.039 0.000 2.378 3 K HA 0.466 4.786 4.320 0.000 0.000 0.252 3 K C -0.707 175.941 176.600 0.080 0.000 0.931 3 K CA -0.683 55.637 56.287 0.056 0.000 0.794 3 K CB 2.103 34.630 32.500 0.046 0.000 1.181 3 K HN -0.284 nan 8.250 nan 0.000 0.425 4 I N 1.774 122.405 120.570 0.103 0.000 2.498 4 I HA 0.316 4.486 4.170 0.000 0.000 0.290 4 I C -0.435 175.757 176.117 0.126 0.000 1.032 4 I CA -0.842 60.540 61.300 0.137 0.000 1.073 4 I CB 1.669 39.783 38.000 0.190 0.000 1.251 4 I HN 0.938 nan 8.210 nan 0.000 0.426 5 A N 6.548 129.429 122.820 0.102 0.000 2.320 5 A HA 0.553 4.873 4.320 0.000 0.000 0.287 5 A C -0.958 176.683 177.584 0.095 0.000 1.181 5 A CA -0.238 51.852 52.037 0.089 0.000 0.831 5 A CB 0.210 19.230 19.000 0.033 0.000 1.102 5 A HN 0.519 nan 8.150 nan 0.000 0.513 6 F N 2.682 122.620 119.950 -0.020 0.000 2.443 6 F HA 0.690 5.217 4.527 -0.000 0.000 0.335 6 F C 0.424 176.167 175.800 -0.094 0.000 1.104 6 F CA -0.021 57.943 58.000 -0.061 0.000 1.013 6 F CB 1.689 40.660 39.000 -0.048 0.000 1.136 6 F HN 0.686 nan 8.300 nan 0.000 0.470 7 G N 2.874 111.116 108.800 -0.929 0.000 2.659 7 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 7 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 7 G C -1.918 172.453 174.900 -0.881 0.000 1.369 7 G CA -0.558 44.159 45.100 -0.639 0.000 0.937 7 G HN 1.244 nan 8.290 nan 0.000 0.485 8 C N 0.773 119.718 119.300 -0.592 0.000 3.307 8 C HA 0.854 5.314 4.460 0.000 0.000 0.333 8 C C -0.555 174.104 174.990 -0.552 0.000 1.291 8 C CA -0.853 57.879 59.018 -0.476 0.000 1.273 8 C CB 1.412 28.981 27.740 -0.284 0.000 1.580 8 C HN 0.977 nan 8.230 nan 0.000 0.481 9 D N 0.381 120.594 120.400 -0.311 0.000 2.511 9 D HA 0.232 4.872 4.640 0.000 0.000 0.276 9 D C 1.421 177.634 176.300 -0.145 0.000 1.220 9 D CA 0.220 54.090 54.000 -0.217 0.000 1.077 9 D CB -0.025 40.790 40.800 0.026 0.000 1.126 9 D HN 0.865 nan 8.370 nan 0.000 0.583 10 H N -1.253 117.769 119.070 -0.080 0.000 2.421 10 H HA -0.056 4.500 4.556 0.000 0.000 0.298 10 H C 1.683 177.038 175.328 0.044 0.000 1.087 10 H CA 1.290 57.311 56.048 -0.045 0.000 1.330 10 H CB -0.817 28.922 29.762 -0.038 0.000 1.388 10 H HN 0.175 nan 8.280 nan 0.000 0.526 11 V N 1.177 120.838 119.914 -0.423 0.000 2.446 11 V HA -0.010 4.110 4.120 0.000 0.000 0.244 11 V C 3.023 179.051 176.094 -0.110 0.000 1.039 11 V CA 1.342 63.502 62.300 -0.235 0.000 1.045 11 V CB -0.895 30.740 31.823 -0.313 0.000 0.681 11 V HN 0.614 nan 8.190 nan 0.000 0.459 12 G N -0.646 108.069 108.800 -0.141 0.000 2.462 12 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 12 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 12 G C 1.567 176.451 174.900 -0.027 0.000 1.121 12 G CA 0.804 45.839 45.100 -0.110 0.000 0.758 12 G HN 0.492 nan 8.290 nan 0.000 0.559 13 F N 2.284 122.149 119.950 -0.142 0.000 2.192 13 F HA -0.190 4.337 4.527 0.000 0.000 0.301 13 F C 2.462 178.180 175.800 -0.136 0.000 1.079 13 F CA 1.578 59.497 58.000 -0.135 0.000 1.303 13 F CB -0.081 38.842 39.000 -0.128 0.000 1.024 13 F HN 0.276 nan 8.300 nan 0.000 0.494 14 I N -1.404 119.112 120.570 -0.089 0.000 2.530 14 I HA -0.241 3.929 4.170 0.000 0.000 0.257 14 I C 1.583 177.573 176.117 -0.211 0.000 1.179 14 I CA 1.622 62.829 61.300 -0.154 0.000 1.440 14 I CB -0.648 37.332 38.000 -0.033 0.000 1.087 14 I HN 0.177 nan 8.210 nan 0.000 0.440 15 L N 0.363 121.488 121.223 -0.163 0.000 2.585 15 L HA 0.129 4.469 4.340 0.000 0.000 0.226 15 L C 2.429 179.203 176.870 -0.159 0.000 1.113 15 L CA 0.162 54.944 54.840 -0.098 0.000 0.876 15 L CB -0.309 41.780 42.059 0.050 0.000 1.072 15 L HN 0.263 nan 8.230 nan 0.000 0.468 16 K N 0.563 120.759 120.400 -0.340 0.000 2.001 16 K HA -0.243 4.077 4.320 0.000 0.000 0.214 16 K C 1.891 178.238 176.600 -0.421 0.000 1.050 16 K CA 2.044 58.076 56.287 -0.425 0.000 0.934 16 K CB -0.157 31.970 32.500 -0.623 0.000 0.718 16 K HN 0.405 nan 8.250 nan 0.000 0.443 17 H N -0.271 118.589 119.070 -0.351 0.000 2.387 17 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 17 H C 2.162 177.392 175.328 -0.163 0.000 1.090 17 H CA 1.066 56.969 56.048 -0.243 0.000 1.332 17 H CB 0.236 29.880 29.762 -0.197 0.000 1.386 17 H HN 0.310 nan 8.280 nan 0.000 0.516 18 E N 0.509 120.689 120.200 -0.032 0.000 2.072 18 E HA -0.118 4.232 4.350 0.000 0.000 0.190 18 E C 2.284 178.888 176.600 0.006 0.000 0.982 18 E CA 0.494 56.887 56.400 -0.012 0.000 0.803 18 E CB 0.121 29.804 29.700 -0.028 0.000 0.755 18 E HN 0.433 nan 8.360 nan 0.000 0.453 19 I N 0.956 121.518 120.570 -0.013 0.000 2.202 19 I HA -0.194 3.976 4.170 0.000 0.000 0.242 19 I C 2.565 178.695 176.117 0.022 0.000 1.091 19 I CA 0.752 62.088 61.300 0.060 0.000 1.368 19 I CB -1.191 36.909 38.000 0.167 0.000 1.058 19 I HN -0.073 nan 8.210 nan 0.000 0.410 20 V N 1.581 121.399 119.914 -0.161 0.000 2.287 20 V HA -0.303 3.817 4.120 0.000 0.000 0.248 20 V C 2.873 178.941 176.094 -0.043 0.000 1.053 20 V CA 1.983 64.178 62.300 -0.174 0.000 1.027 20 V CB -1.241 30.413 31.823 -0.282 0.000 0.646 20 V HN 0.468 nan 8.190 nan 0.000 0.447 21 A N -0.509 122.303 122.820 -0.013 0.000 1.908 21 A HA -0.329 3.991 4.320 0.000 0.000 0.218 21 A C 2.112 179.721 177.584 0.043 0.000 1.181 21 A CA 2.446 54.490 52.037 0.012 0.000 0.627 21 A CB -0.911 18.099 19.000 0.017 0.000 0.818 21 A HN 0.767 nan 8.150 nan 0.000 0.445 22 H N -0.195 118.867 119.070 -0.012 0.000 2.352 22 H HA -0.034 4.522 4.556 0.000 0.000 0.299 22 H C 1.726 177.066 175.328 0.020 0.000 1.097 22 H CA 1.999 58.050 56.048 0.005 0.000 1.311 22 H CB -0.250 29.518 29.762 0.010 0.000 1.377 22 H HN 0.383 nan 8.280 nan 0.000 0.504 23 L N -0.797 120.435 121.223 0.014 0.000 2.056 23 L HA -0.146 4.194 4.340 0.000 0.000 0.207 23 L C 2.537 179.380 176.870 -0.045 0.000 1.078 23 L CA 0.954 55.787 54.840 -0.012 0.000 0.749 23 L CB -0.359 41.745 42.059 0.075 0.000 0.901 23 L HN 0.199 nan 8.230 nan 0.000 0.433 24 V N 0.020 119.916 119.914 -0.030 0.000 2.295 24 V HA -0.326 3.794 4.120 0.000 0.000 0.246 24 V C 2.495 178.559 176.094 -0.050 0.000 1.049 24 V CA 2.134 64.417 62.300 -0.028 0.000 1.024 24 V CB -0.566 31.247 31.823 -0.017 0.000 0.648 24 V HN 0.541 nan 8.190 nan 0.000 0.447 25 E N 0.164 120.320 120.200 -0.073 0.000 2.130 25 E HA -0.266 4.084 4.350 0.000 0.000 0.196 25 E C 2.156 178.686 176.600 -0.117 0.000 0.998 25 E CA 1.122 57.469 56.400 -0.089 0.000 0.806 25 E CB 0.008 29.653 29.700 -0.093 0.000 0.738 25 E HN 0.358 nan 8.360 nan 0.000 0.459 26 R N -0.757 119.636 120.500 -0.178 0.000 2.323 26 R HA 0.038 4.378 4.340 0.000 0.000 0.198 26 R C 1.279 177.539 176.300 -0.067 0.000 0.988 26 R CA 0.838 56.853 56.100 -0.142 0.000 1.041 26 R CB -0.052 30.140 30.300 -0.181 0.000 0.926 26 R HN 0.398 nan 8.270 nan 0.000 0.476 27 G N 0.631 109.401 108.800 -0.050 0.000 2.131 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 27 G C 0.071 174.966 174.900 -0.008 0.000 0.990 27 G CA 0.290 45.376 45.100 -0.024 0.000 0.671 27 G HN 0.325 nan 8.290 nan 0.000 0.521 28 V N -1.177 118.737 119.914 -0.001 0.000 2.539 28 V HA 0.792 4.912 4.120 0.000 0.000 0.292 28 V C 0.373 176.484 176.094 0.027 0.000 1.045 28 V CA -0.506 61.808 62.300 0.023 0.000 0.945 28 V CB 1.914 33.768 31.823 0.052 0.000 0.993 28 V HN 0.408 nan 8.190 nan 0.000 0.464 29 E N 4.047 124.268 120.200 0.034 0.000 2.257 29 E HA 0.381 4.731 4.350 0.000 0.000 0.278 29 E C -1.026 175.607 176.600 0.056 0.000 1.049 29 E CA -0.499 55.923 56.400 0.038 0.000 0.876 29 E CB 1.379 31.100 29.700 0.035 0.000 1.035 29 E HN 0.759 nan 8.360 nan 0.000 0.419 30 V N 6.713 126.660 119.914 0.055 0.000 2.383 30 V HA 0.176 4.296 4.120 0.000 0.000 0.275 30 V C 0.107 176.253 176.094 0.086 0.000 1.036 30 V CA -0.674 61.671 62.300 0.074 0.000 0.889 30 V CB 1.042 32.889 31.823 0.041 0.000 0.985 30 V HN 0.631 nan 8.190 nan 0.000 0.459 31 I N 4.114 124.748 120.570 0.107 0.000 2.297 31 I HA 0.300 4.470 4.170 0.000 0.000 0.291 31 I C 0.082 176.293 176.117 0.157 0.000 1.033 31 I CA -0.383 60.987 61.300 0.117 0.000 1.253 31 I CB 1.094 39.151 38.000 0.095 0.000 1.396 31 I HN 0.571 nan 8.210 nan 0.000 0.476 32 D N 7.015 127.526 120.400 0.184 0.000 2.295 32 D HA 0.167 4.807 4.640 0.000 0.000 0.248 32 D C 0.566 177.020 176.300 0.258 0.000 1.154 32 D CA -0.098 54.038 54.000 0.226 0.000 0.857 32 D CB 1.150 42.090 40.800 0.233 0.000 1.117 32 D HN 0.221 nan 8.370 nan 0.000 0.468 33 K N 2.313 122.814 120.400 0.168 0.000 2.358 33 K HA 0.337 4.657 4.320 0.000 0.000 0.197 33 K C 0.908 177.468 176.600 -0.067 0.000 1.025 33 K CA -0.038 56.338 56.287 0.148 0.000 1.104 33 K CB 0.371 32.919 32.500 0.082 0.000 0.855 33 K HN 0.725 nan 8.250 nan 0.000 0.531 34 G N 0.900 109.337 108.800 -0.605 0.000 2.757 34 G HA2 -0.252 3.708 3.960 0.000 0.000 0.638 34 G HA3 -0.252 3.708 3.960 0.000 0.000 0.638 34 G C -0.191 174.206 174.900 -0.837 0.000 1.344 34 G CA -0.284 43.847 45.100 -1.616 0.000 0.855 34 G HN 0.106 nan 8.290 nan 0.000 0.537 35 T N -0.845 113.106 114.554 -1.004 0.000 2.770 35 T HA 0.532 4.882 4.350 0.000 0.000 0.281 35 T C 0.810 175.121 174.700 -0.649 0.000 0.981 35 T CA 0.583 62.173 62.100 -0.850 0.000 0.955 35 T CB 0.366 68.869 68.868 -0.609 0.000 1.060 35 T HN 0.564 nan 8.240 nan 0.000 0.531 36 W N 1.193 122.431 121.300 -0.104 0.000 2.702 36 W HA 0.328 4.988 4.660 -0.000 0.000 0.369 36 W C 0.594 176.852 176.519 -0.436 0.000 0.987 36 W CA -0.477 56.835 57.345 -0.054 0.000 1.702 36 W CB -0.333 29.163 29.460 0.061 0.000 1.138 36 W HN 0.770 nan 8.180 nan 0.000 0.552 37 S N -1.050 114.204 115.700 -0.742 0.000 2.688 37 S HA 0.221 4.691 4.470 0.000 0.000 0.275 37 S C 0.586 174.602 174.600 -0.973 0.000 1.175 37 S CA -0.077 57.575 58.200 -0.913 0.000 0.818 37 S CB 1.315 64.364 63.200 -0.251 0.000 1.157 37 S HN -0.043 nan 8.310 nan 0.000 0.482 38 S N -0.887 114.534 115.700 -0.466 0.000 2.650 38 S HA 0.117 4.587 4.470 0.000 0.000 0.219 38 S C 0.390 174.967 174.600 -0.039 0.000 0.960 38 S CA 0.006 58.143 58.200 -0.105 0.000 0.925 38 S CB -0.680 62.564 63.200 0.074 0.000 0.775 38 S HN 0.775 nan 8.310 nan 0.000 0.525 39 E N 2.463 122.601 120.200 -0.103 0.000 2.417 39 E HA 0.026 4.376 4.350 0.000 0.000 0.261 39 E C 0.259 176.757 176.600 -0.170 0.000 1.000 39 E CA -0.450 55.893 56.400 -0.095 0.000 0.919 39 E CB 0.464 30.124 29.700 -0.066 0.000 0.955 39 E HN 0.310 nan 8.360 nan 0.000 0.455 40 R N 2.859 123.164 120.500 -0.325 0.000 2.500 40 R HA -0.059 4.281 4.340 0.000 0.000 0.281 40 R C -0.470 175.624 176.300 -0.342 0.000 0.953 40 R CA 1.078 56.761 56.100 -0.696 0.000 1.108 40 R CB 0.360 30.399 30.300 -0.435 0.000 0.901 40 R HN 0.583 nan 8.270 nan 0.000 0.410 41 T N 2.001 116.412 114.554 -0.237 0.000 2.769 41 T HA 0.193 4.543 4.350 0.000 0.000 0.306 41 T C -1.906 172.951 174.700 0.262 0.000 1.400 41 T CA -0.875 61.291 62.100 0.110 0.000 1.007 41 T CB 1.338 70.354 68.868 0.246 0.000 1.392 41 T HN 0.521 nan 8.240 nan 0.000 0.500 42 D N 1.831 122.371 120.400 0.233 0.000 2.280 42 D HA 0.293 4.933 4.640 0.000 0.000 0.236 42 D C 0.816 177.237 176.300 0.203 0.000 1.082 42 D CA -0.288 53.787 54.000 0.124 0.000 0.834 42 D CB 1.091 41.866 40.800 -0.042 0.000 1.100 42 D HN 0.658 nan 8.370 nan 0.000 0.486 43 Y N 2.451 122.890 120.300 0.232 0.000 2.207 43 Y HA -0.003 4.547 4.550 -0.000 0.000 0.287 43 Y C -1.136 174.867 175.900 0.171 0.000 1.156 43 Y CA 0.723 58.953 58.100 0.217 0.000 1.182 43 Y CB -1.947 36.556 38.460 0.073 0.000 0.979 43 Y HN 0.280 nan 8.280 nan 0.000 0.521 44 P HA -0.188 nan 4.420 nan 0.000 0.216 44 P C 1.101 178.395 177.300 -0.010 0.000 1.150 44 P CA 2.355 65.401 63.100 -0.090 0.000 0.837 44 P CB -0.197 31.369 31.700 -0.224 0.000 0.786 45 H N -1.266 117.701 119.070 -0.170 0.000 2.352 45 H HA -0.181 4.375 4.556 0.000 0.000 0.299 45 H C 1.590 176.712 175.328 -0.344 0.000 1.097 45 H CA 1.826 57.698 56.048 -0.294 0.000 1.311 45 H CB -0.827 28.641 29.762 -0.490 0.000 1.377 45 H HN 0.150 nan 8.280 nan 0.000 0.504 46 Y N -0.408 119.845 120.300 -0.080 0.000 2.286 46 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 46 Y C 2.795 178.578 175.900 -0.196 0.000 1.124 46 Y CA 0.616 58.616 58.100 -0.167 0.000 1.178 46 Y CB -0.558 37.842 38.460 -0.099 0.000 1.010 46 Y HN 0.365 nan 8.280 nan 0.000 0.536 47 A N 0.089 122.920 122.820 0.019 0.000 1.873 47 A HA -0.258 4.062 4.320 0.000 0.000 0.218 47 A C 2.398 179.878 177.584 -0.173 0.000 1.193 47 A CA 2.423 54.441 52.037 -0.033 0.000 0.629 47 A CB -1.181 17.880 19.000 0.102 0.000 0.826 47 A HN 0.421 nan 8.150 nan 0.000 0.447 48 S N -0.321 115.282 115.700 -0.162 0.000 2.359 48 S HA -0.206 4.264 4.470 0.000 0.000 0.224 48 S C 2.138 176.478 174.600 -0.432 0.000 1.035 48 S CA 1.462 59.469 58.200 -0.322 0.000 1.018 48 S CB -0.379 62.798 63.200 -0.039 0.000 0.876 48 S HN 0.611 nan 8.310 nan 0.000 0.448 49 Q N 0.614 120.194 119.800 -0.368 0.000 2.061 49 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 49 Q C 2.507 178.381 176.000 -0.209 0.000 0.984 49 Q CA 1.147 56.787 55.803 -0.272 0.000 0.846 49 Q CB -0.828 27.769 28.738 -0.235 0.000 0.902 49 Q HN 0.452 nan 8.270 nan 0.000 0.421 50 V N 1.111 120.902 119.914 -0.205 0.000 2.307 50 V HA -0.220 3.900 4.120 0.000 0.000 0.245 50 V C 2.423 178.384 176.094 -0.221 0.000 1.045 50 V CA 1.684 63.883 62.300 -0.169 0.000 1.024 50 V CB -1.121 30.604 31.823 -0.164 0.000 0.651 50 V HN 0.327 nan 8.190 nan 0.000 0.449 51 A N -0.140 122.463 122.820 -0.362 0.000 1.883 51 A HA -0.193 4.128 4.320 0.000 0.000 0.217 51 A C 2.227 179.547 177.584 -0.439 0.000 1.186 51 A CA 1.947 53.701 52.037 -0.472 0.000 0.624 51 A CB -0.627 17.823 19.000 -0.917 0.000 0.822 51 A HN 0.496 nan 8.150 nan 0.000 0.444 52 L N -0.867 120.060 121.223 -0.494 0.000 2.042 52 L HA -0.228 4.112 4.340 0.000 0.000 0.210 52 L C 3.106 179.893 176.870 -0.138 0.000 1.076 52 L CA 1.129 55.809 54.840 -0.268 0.000 0.749 52 L CB -0.538 41.396 42.059 -0.208 0.000 0.893 52 L HN 0.459 nan 8.230 nan 0.000 0.432 53 A N -0.473 122.272 122.820 -0.125 0.000 1.902 53 A HA -0.131 4.189 4.320 0.000 0.000 0.217 53 A C 2.302 179.860 177.584 -0.042 0.000 1.181 53 A CA 1.751 53.752 52.037 -0.060 0.000 0.623 53 A CB -0.725 18.252 19.000 -0.040 0.000 0.818 53 A HN 0.199 nan 8.150 nan 0.000 0.443 54 V N -0.235 119.645 119.914 -0.058 0.000 2.307 54 V HA -0.185 3.935 4.120 0.000 0.000 0.245 54 V C 3.044 179.124 176.094 -0.022 0.000 1.045 54 V CA 1.860 64.145 62.300 -0.026 0.000 1.024 54 V CB -1.287 30.525 31.823 -0.019 0.000 0.651 54 V HN 0.588 nan 8.190 nan 0.000 0.449 55 A N 0.636 123.431 122.820 -0.041 0.000 1.933 55 A HA -0.054 4.266 4.320 0.000 0.000 0.218 55 A C 2.226 179.809 177.584 -0.002 0.000 1.175 55 A CA 1.766 53.796 52.037 -0.011 0.000 0.628 55 A CB -1.007 17.994 19.000 0.003 0.000 0.814 55 A HN 0.568 nan 8.150 nan 0.000 0.444 56 G N -1.977 106.815 108.800 -0.013 0.000 2.920 56 G HA2 0.352 4.312 3.960 0.000 0.000 0.208 56 G HA3 0.352 4.312 3.960 0.000 0.000 0.208 56 G C 1.171 176.072 174.900 0.001 0.000 1.159 56 G CA 0.523 45.621 45.100 -0.003 0.000 0.784 56 G HN 1.619 nan 8.290 nan 0.000 0.535 57 G N 0.791 109.591 108.800 0.000 0.000 2.162 57 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 57 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 57 G C 1.050 175.955 174.900 0.008 0.000 0.976 57 G CA 0.736 45.839 45.100 0.005 0.000 0.655 57 G HN 0.687 nan 8.290 nan 0.000 0.533 58 E N -0.971 119.233 120.200 0.007 0.000 2.358 58 E HA 0.329 4.679 4.350 0.000 0.000 0.195 58 E C 0.810 177.422 176.600 0.019 0.000 1.010 58 E CA 0.817 57.224 56.400 0.013 0.000 0.856 58 E CB 0.470 30.178 29.700 0.012 0.000 0.795 58 E HN 0.479 nan 8.360 nan 0.000 0.504 59 V N 1.181 121.106 119.914 0.018 0.000 3.114 59 V HA 0.036 4.156 4.120 0.000 0.000 0.308 59 V C -0.414 175.697 176.094 0.029 0.000 1.168 59 V CA -0.699 61.619 62.300 0.030 0.000 1.015 59 V CB 2.383 34.227 31.823 0.035 0.000 1.050 59 V HN -0.024 nan 8.190 nan 0.000 0.433 60 D N 1.787 122.210 120.400 0.038 0.000 2.249 60 D HA 0.247 4.887 4.640 0.000 0.000 0.205 60 D C 0.518 176.848 176.300 0.051 0.000 0.962 60 D CA 1.418 55.434 54.000 0.028 0.000 0.860 60 D CB 0.948 41.755 40.800 0.012 0.000 0.955 60 D HN 0.729 nan 8.370 nan 0.000 0.505 61 G N -1.184 107.679 108.800 0.105 0.000 2.550 61 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 61 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 61 G C -1.161 173.853 174.900 0.190 0.000 1.402 61 G CA -0.273 44.952 45.100 0.208 0.000 0.784 61 G HN 0.180 nan 8.290 nan 0.000 0.482 62 G N -1.130 107.784 108.800 0.190 0.000 2.563 62 G HA2 0.678 4.638 3.960 0.000 0.000 0.302 62 G HA3 0.678 4.638 3.960 0.000 0.000 0.302 62 G C -1.396 173.449 174.900 -0.092 0.000 1.301 62 G CA -0.659 44.462 45.100 0.035 0.000 0.965 62 G HN 0.644 nan 8.290 nan 0.000 0.480 63 I N 0.720 121.199 120.570 -0.151 0.000 2.533 63 I HA 0.448 4.618 4.170 0.000 0.000 0.290 63 I C -0.869 174.938 176.117 -0.518 0.000 1.056 63 I CA -0.606 60.516 61.300 -0.297 0.000 1.057 63 I CB 2.310 40.264 38.000 -0.076 0.000 1.240 63 I HN 0.106 nan 8.210 nan 0.000 0.423 64 L N 7.116 127.976 121.223 -0.604 0.000 2.408 64 L HA 0.642 4.982 4.340 0.000 0.000 0.268 64 L C -1.005 175.420 176.870 -0.742 0.000 0.986 64 L CA -0.575 53.876 54.840 -0.647 0.000 0.820 64 L CB 2.483 44.294 42.059 -0.414 0.000 1.303 64 L HN 0.434 nan 8.230 nan 0.000 0.411 65 I N 2.379 122.535 120.570 -0.690 0.000 2.466 65 I HA 0.546 4.716 4.170 0.000 0.000 0.289 65 I C -0.057 175.841 176.117 -0.365 0.000 1.026 65 I CA -0.568 60.387 61.300 -0.576 0.000 1.078 65 I CB 1.857 39.579 38.000 -0.464 0.000 1.249 65 I HN 0.741 nan 8.210 nan 0.000 0.429 66 C N 1.905 121.025 119.300 -0.300 0.000 3.327 66 C HA 0.748 5.208 4.460 0.000 0.000 0.366 66 C C 1.878 176.750 174.990 -0.198 0.000 2.438 66 C CA 0.251 59.123 59.018 -0.243 0.000 1.438 66 C CB 0.783 28.361 27.740 -0.270 0.000 2.876 66 C HN 0.895 nan 8.230 nan 0.000 0.483 67 G N 0.326 109.011 108.800 -0.192 0.000 2.476 67 G HA2 -0.039 3.921 3.960 0.000 0.000 0.218 67 G HA3 -0.039 3.921 3.960 0.000 0.000 0.218 67 G C 1.359 176.195 174.900 -0.106 0.000 1.164 67 G CA 2.431 47.449 45.100 -0.135 0.000 0.768 67 G HN 1.389 nan 8.290 nan 0.000 0.560 68 T N -4.519 109.955 114.554 -0.133 0.000 2.975 68 T HA 0.426 4.776 4.350 0.000 0.000 0.257 68 T C 1.902 176.534 174.700 -0.113 0.000 1.003 68 T CA 0.882 62.922 62.100 -0.100 0.000 0.932 68 T CB 0.574 69.384 68.868 -0.097 0.000 1.087 68 T HN 1.472 nan 8.240 nan 0.000 0.512 69 G N 0.795 109.486 108.800 -0.181 0.000 2.205 69 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 69 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 69 G C 0.915 175.698 174.900 -0.195 0.000 0.980 69 G CA 0.468 45.442 45.100 -0.211 0.000 0.632 69 G HN 0.552 nan 8.290 nan 0.000 0.533 70 V N 1.128 120.932 119.914 -0.183 0.000 2.273 70 V HA 0.148 4.268 4.120 0.000 0.000 0.242 70 V C 3.093 179.079 176.094 -0.179 0.000 1.035 70 V CA 2.952 65.163 62.300 -0.147 0.000 1.013 70 V CB -1.131 30.625 31.823 -0.111 0.000 0.652 70 V HN 0.644 nan 8.190 nan 0.000 0.452 71 G N -0.381 108.232 108.800 -0.312 0.000 2.446 71 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 71 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 71 G C 1.684 176.431 174.900 -0.254 0.000 1.168 71 G CA 1.132 45.987 45.100 -0.408 0.000 0.771 71 G HN 0.451 nan 8.290 nan 0.000 0.551 72 I N 1.492 121.853 120.570 -0.349 0.000 2.286 72 I HA -0.219 3.951 4.170 0.000 0.000 0.248 72 I C 3.064 179.168 176.117 -0.021 0.000 1.115 72 I CA 1.823 63.102 61.300 -0.036 0.000 1.392 72 I CB 0.006 37.945 38.000 -0.101 0.000 1.065 72 I HN 0.357 nan 8.210 nan 0.000 0.418 73 S N 0.434 116.082 115.700 -0.086 0.000 2.414 73 S HA -0.070 4.400 4.470 0.000 0.000 0.227 73 S C 1.935 176.533 174.600 -0.002 0.000 1.022 73 S CA 0.642 58.807 58.200 -0.058 0.000 0.958 73 S CB -0.687 62.459 63.200 -0.090 0.000 0.797 73 S HN 0.477 nan 8.310 nan 0.000 0.493 74 I N 2.375 122.949 120.570 0.006 0.000 2.179 74 I HA -0.158 4.012 4.170 0.000 0.000 0.242 74 I C 3.101 179.263 176.117 0.075 0.000 1.088 74 I CA 1.180 62.500 61.300 0.034 0.000 1.357 74 I CB -0.697 37.322 38.000 0.031 0.000 1.051 74 I HN 0.421 nan 8.210 nan 0.000 0.409 75 A N 0.833 123.730 122.820 0.128 0.000 1.883 75 A HA -0.228 4.092 4.320 0.000 0.000 0.217 75 A C 2.559 180.292 177.584 0.248 0.000 1.186 75 A CA 2.101 54.242 52.037 0.173 0.000 0.624 75 A CB -0.997 18.143 19.000 0.233 0.000 0.822 75 A HN 0.441 nan 8.150 nan 0.000 0.444 76 A N 0.002 122.942 122.820 0.200 0.000 1.908 76 A HA -0.250 4.070 4.320 0.000 0.000 0.218 76 A C 1.894 179.623 177.584 0.243 0.000 1.181 76 A CA 1.912 54.074 52.037 0.209 0.000 0.627 76 A CB -0.914 18.107 19.000 0.035 0.000 0.818 76 A HN 0.715 nan 8.150 nan 0.000 0.445 77 N N -0.682 118.096 118.700 0.130 0.000 2.381 77 N HA -0.092 4.648 4.740 0.000 0.000 0.182 77 N C 1.334 176.890 175.510 0.077 0.000 1.025 77 N CA 0.652 53.755 53.050 0.089 0.000 0.888 77 N CB 0.030 38.543 38.487 0.043 0.000 0.965 77 N HN 0.225 nan 8.380 nan 0.000 0.438 78 K N 0.286 120.719 120.400 0.055 0.000 2.283 78 K HA -0.034 4.286 4.320 0.000 0.000 0.202 78 K C -0.131 176.372 176.600 -0.162 0.000 1.048 78 K CA 0.583 56.823 56.287 -0.078 0.000 0.948 78 K CB -0.306 32.090 32.500 -0.172 0.000 0.742 78 K HN 0.144 nan 8.250 nan 0.000 0.458 79 F N 1.057 121.001 119.950 -0.009 0.000 2.399 79 F HA 0.230 4.757 4.527 -0.000 0.000 0.342 79 F C 1.000 176.795 175.800 -0.008 0.000 1.106 79 F CA -0.959 57.035 58.000 -0.010 0.000 1.196 79 F CB 0.447 39.438 39.000 -0.015 0.000 1.163 79 F HN -0.134 nan 8.300 nan 0.000 0.547 80 A N 2.020 124.931 122.820 0.152 0.000 2.462 80 A HA 0.455 4.775 4.320 0.000 0.000 0.243 80 A C 1.195 178.836 177.584 0.095 0.000 1.076 80 A CA 0.322 52.412 52.037 0.088 0.000 0.773 80 A CB -0.532 18.502 19.000 0.057 0.000 1.010 80 A HN 1.533 nan 8.150 nan 0.000 0.493 81 G N 0.696 109.531 108.800 0.058 0.000 2.184 81 G HA2 -0.185 3.775 3.960 0.000 0.000 0.264 81 G HA3 -0.185 3.775 3.960 0.000 0.000 0.264 81 G C 0.058 174.981 174.900 0.039 0.000 0.975 81 G CA 0.379 45.503 45.100 0.040 0.000 0.642 81 G HN 0.688 nan 8.290 nan 0.000 0.536 82 I N 0.633 121.242 120.570 0.064 0.000 2.359 82 I HA 0.502 4.672 4.170 0.000 0.000 0.294 82 I C 0.569 176.714 176.117 0.046 0.000 0.987 82 I CA -0.702 60.632 61.300 0.057 0.000 1.225 82 I CB 1.461 39.512 38.000 0.084 0.000 1.366 82 I HN 0.078 nan 8.210 nan 0.000 0.466 83 R N 4.559 125.080 120.500 0.035 0.000 2.412 83 R HA 0.669 5.009 4.340 0.000 0.000 0.304 83 R C -0.678 175.652 176.300 0.050 0.000 1.066 83 R CA -0.493 55.625 56.100 0.030 0.000 0.923 83 R CB 1.917 32.219 30.300 0.004 0.000 1.156 83 R HN 0.732 nan 8.270 nan 0.000 0.513 84 A N 2.568 125.407 122.820 0.030 0.000 2.288 84 A HA 0.448 4.768 4.320 0.000 0.000 0.320 84 A C -0.591 176.988 177.584 -0.009 0.000 1.217 84 A CA -0.645 51.394 52.037 0.003 0.000 0.840 84 A CB 1.540 20.527 19.000 -0.022 0.000 1.179 84 A HN 0.459 nan 8.150 nan 0.000 0.504 85 V N 4.284 124.183 119.914 -0.025 0.000 2.394 85 V HA 0.598 4.718 4.120 0.000 0.000 0.282 85 V C -0.433 175.611 176.094 -0.083 0.000 1.031 85 V CA -0.377 61.904 62.300 -0.032 0.000 0.881 85 V CB 1.359 33.189 31.823 0.011 0.000 0.982 85 V HN 0.935 nan 8.190 nan 0.000 0.451 86 V N 8.048 127.929 119.914 -0.055 0.000 2.483 86 V HA 0.866 4.986 4.120 0.000 0.000 0.295 86 V C -0.130 175.954 176.094 -0.017 0.000 1.035 86 V CA 0.217 62.485 62.300 -0.053 0.000 0.896 86 V CB 1.115 32.898 31.823 -0.067 0.000 0.986 86 V HN 1.413 nan 8.190 nan 0.000 0.447 87 C N 3.218 122.524 119.300 0.009 0.000 3.295 87 C HA 0.787 5.247 4.460 0.000 0.000 0.341 87 C C 0.457 175.463 174.990 0.025 0.000 1.418 87 C CA 0.092 59.120 59.018 0.016 0.000 1.240 87 C CB 1.089 28.837 27.740 0.014 0.000 1.562 87 C HN 1.112 nan 8.230 nan 0.000 0.457 88 S N -0.971 114.734 115.700 0.008 0.000 2.937 88 S HA 0.535 5.005 4.470 0.000 0.000 0.252 88 S C -0.448 174.137 174.600 -0.025 0.000 1.022 88 S CA 0.067 58.259 58.200 -0.013 0.000 1.079 88 S CB -0.431 62.765 63.200 -0.007 0.000 1.035 88 S HN 1.204 nan 8.310 nan 0.000 0.594 89 E N -0.103 120.092 120.200 -0.008 0.000 2.412 89 E HA 0.545 4.895 4.350 0.000 0.000 0.279 89 E C -3.008 173.607 176.600 0.025 0.000 0.984 89 E CA -1.859 54.544 56.400 0.006 0.000 0.788 89 E CB 0.130 29.851 29.700 0.035 0.000 1.277 89 E HN -0.046 nan 8.360 nan 0.000 0.455 90 P HA 0.007 nan 4.420 nan 0.000 0.235 90 P C 0.698 178.049 177.300 0.085 0.000 1.177 90 P CA 0.414 63.545 63.100 0.051 0.000 0.785 90 P CB -0.009 31.718 31.700 0.045 0.000 0.885 91 Y N 1.366 121.678 120.300 0.020 0.000 2.145 91 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 91 Y C 2.352 178.275 175.900 0.039 0.000 1.145 91 Y CA 1.913 60.029 58.100 0.026 0.000 1.148 91 Y CB -0.850 37.619 38.460 0.016 0.000 0.981 91 Y HN -0.137 nan 8.280 nan 0.000 0.507 92 S N 0.426 116.115 115.700 -0.019 0.000 2.370 92 S HA -0.250 4.220 4.470 0.000 0.000 0.226 92 S C 2.278 176.837 174.600 -0.068 0.000 1.033 92 S CA 1.152 59.311 58.200 -0.068 0.000 1.011 92 S CB -0.944 62.277 63.200 0.036 0.000 0.852 92 S HN 0.657 nan 8.310 nan 0.000 0.457 93 A N 1.377 124.201 122.820 0.007 0.000 1.865 93 A HA -0.258 4.062 4.320 0.000 0.000 0.217 93 A C 2.145 179.819 177.584 0.149 0.000 1.191 93 A CA 2.022 54.135 52.037 0.127 0.000 0.623 93 A CB -0.941 18.143 19.000 0.140 0.000 0.826 93 A HN 0.584 nan 8.150 nan 0.000 0.444 94 Q N -1.066 118.741 119.800 0.012 0.000 2.030 94 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 94 Q C 2.020 177.934 176.000 -0.143 0.000 0.986 94 Q CA 1.892 57.664 55.803 -0.052 0.000 0.843 94 Q CB -0.279 28.417 28.738 -0.071 0.000 0.904 94 Q HN 0.501 nan 8.270 nan 0.000 0.420 95 L N 0.771 121.798 121.223 -0.327 0.000 2.141 95 L HA -0.141 4.199 4.340 0.000 0.000 0.209 95 L C 2.488 179.260 176.870 -0.164 0.000 1.094 95 L CA 2.112 56.761 54.840 -0.319 0.000 0.763 95 L CB -0.588 41.137 42.059 -0.556 0.000 0.908 95 L HN 0.423 nan 8.230 nan 0.000 0.437 96 S N -1.175 114.468 115.700 -0.095 0.000 2.399 96 S HA -0.177 4.293 4.470 0.000 0.000 0.231 96 S C 2.173 176.777 174.600 0.007 0.000 1.022 96 S CA 0.542 58.735 58.200 -0.013 0.000 0.983 96 S CB -0.410 62.822 63.200 0.054 0.000 0.803 96 S HN 0.405 nan 8.310 nan 0.000 0.480 97 R N 1.309 121.809 120.500 0.001 0.000 2.062 97 R HA 0.031 4.371 4.340 0.000 0.000 0.231 97 R C 2.714 179.021 176.300 0.012 0.000 1.136 97 R CA 1.794 57.855 56.100 -0.064 0.000 0.948 97 R CB -1.089 29.098 30.300 -0.188 0.000 0.845 97 R HN 0.654 nan 8.270 nan 0.000 0.430 98 Q N 0.211 119.999 119.800 -0.021 0.000 2.096 98 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 98 Q C 1.491 177.470 176.000 -0.035 0.000 0.982 98 Q CA 1.636 57.428 55.803 -0.018 0.000 0.850 98 Q CB -0.067 28.618 28.738 -0.088 0.000 0.901 98 Q HN 0.310 nan 8.270 nan 0.000 0.422 99 N N -0.501 118.107 118.700 -0.154 0.000 2.454 99 N HA 0.010 4.750 4.740 0.000 0.000 0.177 99 N C 0.319 175.838 175.510 0.014 0.000 1.049 99 N CA 0.712 53.555 53.050 -0.346 0.000 0.887 99 N CB 0.321 38.560 38.487 -0.414 0.000 1.095 99 N HN 0.235 nan 8.380 nan 0.000 0.446 100 N N -0.016 118.679 118.700 -0.009 0.000 2.184 100 N HA 0.035 4.775 4.740 0.000 0.000 0.206 100 N C -0.801 174.584 175.510 -0.208 0.000 1.151 100 N CA -0.055 52.964 53.050 -0.052 0.000 0.878 100 N CB 0.782 39.255 38.487 -0.023 0.000 1.014 100 N HN -0.121 nan 8.380 nan 0.000 0.512 101 D N 1.681 121.873 120.400 -0.347 0.000 2.701 101 D HA -0.155 4.485 4.640 0.000 0.000 0.235 101 D C -0.628 175.543 176.300 -0.215 0.000 1.155 101 D CA 0.856 54.543 54.000 -0.521 0.000 0.649 101 D CB -1.341 38.783 40.800 -1.128 0.000 1.050 101 D HN 0.432 nan 8.370 nan 0.000 0.425 102 T N -1.440 113.083 114.554 -0.051 0.000 2.934 102 T HA 0.193 4.543 4.350 0.000 0.000 0.306 102 T C 1.283 176.092 174.700 0.182 0.000 1.042 102 T CA 0.082 62.249 62.100 0.112 0.000 1.145 102 T CB 0.903 69.940 68.868 0.283 0.000 0.982 102 T HN 0.300 nan 8.240 nan 0.000 0.544 103 N N 0.989 119.812 118.700 0.204 0.000 2.184 103 N HA 0.216 4.956 4.740 0.000 0.000 0.206 103 N C -0.586 175.171 175.510 0.412 0.000 1.151 103 N CA -0.424 52.776 53.050 0.249 0.000 0.878 103 N CB 0.454 38.992 38.487 0.085 0.000 1.014 103 N HN 0.478 nan 8.380 nan 0.000 0.512 104 V N 1.126 121.245 119.914 0.342 0.000 2.686 104 V HA 0.483 4.603 4.120 0.000 0.000 0.306 104 V C -1.383 174.566 176.094 -0.243 0.000 1.065 104 V CA -0.998 61.328 62.300 0.044 0.000 0.894 104 V CB 2.245 34.049 31.823 -0.030 0.000 1.004 104 V HN 0.171 nan 8.190 nan 0.000 0.424 105 L N 4.289 125.087 121.223 -0.708 0.000 2.362 105 L HA 1.024 5.364 4.340 0.000 0.000 0.275 105 L C -0.210 176.352 176.870 -0.513 0.000 0.998 105 L CA -0.080 54.261 54.840 -0.832 0.000 0.820 105 L CB 1.610 42.692 42.059 -1.629 0.000 1.270 105 L HN 0.843 nan 8.230 nan 0.000 0.415 106 A N 3.986 126.596 122.820 -0.351 0.000 2.469 106 A HA 0.959 5.279 4.320 0.000 0.000 0.299 106 A C -1.331 176.129 177.584 -0.205 0.000 1.098 106 A CA -0.386 51.410 52.037 -0.401 0.000 0.737 106 A CB 1.159 19.976 19.000 -0.305 0.000 1.312 106 A HN 0.919 nan 8.150 nan 0.000 0.414 107 F N -1.453 118.387 119.950 -0.184 0.000 2.877 107 F HA 0.787 5.314 4.527 0.000 0.000 0.319 107 F C 0.028 175.748 175.800 -0.133 0.000 1.174 107 F CA -0.720 57.194 58.000 -0.144 0.000 0.903 107 F CB 1.077 40.000 39.000 -0.128 0.000 1.357 107 F HN 0.864 nan 8.300 nan 0.000 0.472 108 G N -0.156 108.737 108.800 0.154 0.000 2.478 108 G HA2 0.450 4.410 3.960 0.000 0.000 0.317 108 G HA3 0.450 4.410 3.960 0.000 0.000 0.317 108 G C 0.187 175.128 174.900 0.067 0.000 1.259 108 G CA -0.252 44.861 45.100 0.022 0.000 0.933 108 G HN 1.095 nan 8.290 nan 0.000 0.478 109 S N 2.179 117.888 115.700 0.015 0.000 2.474 109 S HA -0.051 4.419 4.470 0.000 0.000 0.235 109 S C 1.673 176.272 174.600 -0.002 0.000 0.997 109 S CA 0.351 58.563 58.200 0.021 0.000 0.949 109 S CB 0.064 63.256 63.200 -0.013 0.000 0.766 109 S HN 0.390 nan 8.310 nan 0.000 0.517 110 R N 0.438 120.927 120.500 -0.017 0.000 2.334 110 R HA 0.417 4.757 4.340 0.000 0.000 0.216 110 R C 1.308 177.600 176.300 -0.014 0.000 0.905 110 R CA 0.181 56.270 56.100 -0.018 0.000 1.064 110 R CB -0.415 29.869 30.300 -0.028 0.000 1.046 110 R HN 0.467 nan 8.270 nan 0.000 0.508 111 V N -0.129 119.781 119.914 -0.007 0.000 2.721 111 V HA 0.123 4.243 4.120 0.000 0.000 0.236 111 V C 0.930 177.018 176.094 -0.010 0.000 1.116 111 V CA 0.441 62.737 62.300 -0.007 0.000 1.148 111 V CB 0.319 32.140 31.823 -0.003 0.000 0.886 111 V HN 0.005 nan 8.190 nan 0.000 0.490 112 V N -0.426 119.486 119.914 -0.003 0.000 2.612 112 V HA 0.930 5.050 4.120 0.000 0.000 0.301 112 V C 0.377 176.447 176.094 -0.040 0.000 1.046 112 V CA -0.251 62.027 62.300 -0.037 0.000 0.946 112 V CB 0.809 32.580 31.823 -0.086 0.000 1.003 112 V HN 0.251 nan 8.190 nan 0.000 0.459 113 G N 1.565 110.331 108.800 -0.057 0.000 2.580 113 G HA2 0.404 4.364 3.960 0.000 0.000 0.278 113 G HA3 0.404 4.364 3.960 0.000 0.000 0.278 113 G C 0.339 175.186 174.900 -0.088 0.000 1.212 113 G CA -0.203 44.863 45.100 -0.057 0.000 0.939 113 G HN 1.074 nan 8.290 nan 0.000 0.513 114 L N -0.626 120.550 121.223 -0.078 0.000 2.046 114 L HA -0.013 4.327 4.340 0.000 0.000 0.208 114 L C 2.453 179.233 176.870 -0.151 0.000 1.077 114 L CA 2.014 56.794 54.840 -0.100 0.000 0.747 114 L CB -0.366 41.650 42.059 -0.073 0.000 0.896 114 L HN 0.526 nan 8.230 nan 0.000 0.432 115 E N -0.536 119.590 120.200 -0.125 0.000 2.107 115 E HA -0.153 4.197 4.350 0.000 0.000 0.191 115 E C 2.166 178.673 176.600 -0.154 0.000 0.982 115 E CA 1.046 57.366 56.400 -0.134 0.000 0.809 115 E CB -0.483 29.165 29.700 -0.086 0.000 0.756 115 E HN 0.410 nan 8.360 nan 0.000 0.459 116 L N 1.295 122.432 121.223 -0.142 0.000 2.017 116 L HA -0.094 4.246 4.340 0.000 0.000 0.208 116 L C 2.209 178.926 176.870 -0.254 0.000 1.073 116 L CA 2.080 56.826 54.840 -0.156 0.000 0.745 116 L CB -0.944 41.042 42.059 -0.123 0.000 0.894 116 L HN 0.033 nan 8.230 nan 0.000 0.432 117 A N -0.577 122.041 122.820 -0.338 0.000 1.908 117 A HA -0.260 4.060 4.320 0.000 0.000 0.218 117 A C 2.319 179.580 177.584 -0.538 0.000 1.181 117 A CA 2.083 53.747 52.037 -0.622 0.000 0.627 117 A CB -0.556 18.071 19.000 -0.622 0.000 0.818 117 A HN 0.533 nan 8.150 nan 0.000 0.445 118 K N -1.148 119.004 120.400 -0.413 0.000 2.063 118 K HA -0.148 4.172 4.320 0.000 0.000 0.208 118 K C 2.154 178.586 176.600 -0.281 0.000 1.048 118 K CA 1.671 57.646 56.287 -0.520 0.000 0.928 118 K CB -0.291 31.805 32.500 -0.674 0.000 0.713 118 K HN 0.656 nan 8.250 nan 0.000 0.442 119 M N 0.937 120.421 119.600 -0.193 0.000 2.175 119 M HA -0.136 4.344 4.480 0.000 0.000 0.264 119 M C 1.894 178.159 176.300 -0.059 0.000 1.063 119 M CA 1.509 56.759 55.300 -0.084 0.000 1.119 119 M CB -0.014 32.544 32.600 -0.070 0.000 1.377 119 M HN 0.067 nan 8.290 nan 0.000 0.415 120 I N -0.371 120.116 120.570 -0.139 0.000 2.226 120 I HA -0.268 3.902 4.170 0.000 0.000 0.245 120 I C 2.235 178.349 176.117 -0.004 0.000 1.100 120 I CA 1.011 62.246 61.300 -0.108 0.000 1.374 120 I CB -0.489 37.359 38.000 -0.254 0.000 1.057 120 I HN 0.132 nan 8.210 nan 0.000 0.413 121 V N 0.855 120.747 119.914 -0.037 0.000 2.287 121 V HA -0.322 3.798 4.120 0.000 0.000 0.248 121 V C 2.094 178.344 176.094 0.260 0.000 1.053 121 V CA 2.124 64.523 62.300 0.165 0.000 1.027 121 V CB -0.714 31.225 31.823 0.194 0.000 0.646 121 V HN 0.410 nan 8.190 nan 0.000 0.447 122 D N 0.367 120.889 120.400 0.203 0.000 2.117 122 D HA -0.119 4.521 4.640 0.000 0.000 0.197 122 D C 2.224 178.607 176.300 0.139 0.000 0.987 122 D CA 1.672 55.781 54.000 0.181 0.000 0.829 122 D CB -0.394 40.497 40.800 0.153 0.000 0.961 122 D HN 0.451 nan 8.370 nan 0.000 0.460 123 A N 0.024 122.920 122.820 0.128 0.000 1.933 123 A HA -0.163 4.157 4.320 0.000 0.000 0.218 123 A C 2.143 179.820 177.584 0.155 0.000 1.175 123 A CA 1.262 53.365 52.037 0.110 0.000 0.628 123 A CB -1.078 17.976 19.000 0.090 0.000 0.814 123 A HN 0.357 nan 8.150 nan 0.000 0.444 124 W N 0.532 121.838 121.300 0.011 0.000 2.379 124 W HA -0.076 4.584 4.660 0.000 0.000 0.307 124 W C 1.808 178.340 176.519 0.021 0.000 1.200 124 W CA 1.756 59.109 57.345 0.014 0.000 1.297 124 W CB -0.362 29.120 29.460 0.036 0.000 1.140 124 W HN 0.235 nan 8.180 nan 0.000 0.507 125 L N 0.002 121.315 121.223 0.149 0.000 2.201 125 L HA -0.027 4.313 4.340 0.000 0.000 0.212 125 L C 2.503 179.329 176.870 -0.073 0.000 1.105 125 L CA 1.291 56.116 54.840 -0.025 0.000 0.775 125 L CB -1.328 40.794 42.059 0.105 0.000 0.913 125 L HN 0.190 nan 8.230 nan 0.000 0.440 126 G N -0.331 108.459 108.800 -0.017 0.000 2.572 126 G HA2 0.156 4.116 3.960 0.000 0.000 0.216 126 G HA3 0.156 4.116 3.960 0.000 0.000 0.216 126 G C 0.680 175.549 174.900 -0.052 0.000 1.133 126 G CA 0.436 45.522 45.100 -0.023 0.000 0.791 126 G HN 0.357 nan 8.290 nan 0.000 0.538 127 A N -0.439 122.327 122.820 -0.089 0.000 2.316 127 A HA 0.713 5.033 4.320 0.000 0.000 0.284 127 A C -0.205 177.311 177.584 -0.113 0.000 1.115 127 A CA -0.412 51.571 52.037 -0.090 0.000 0.812 127 A CB 0.877 19.824 19.000 -0.089 0.000 1.064 127 A HN 0.275 nan 8.150 nan 0.000 0.489 128 Q N 0.513 120.274 119.800 -0.064 0.000 2.337 128 Q HA 0.417 4.757 4.340 0.000 0.000 0.266 128 Q C -1.479 174.532 176.000 0.018 0.000 1.023 128 Q CA -0.728 55.053 55.803 -0.036 0.000 0.829 128 Q CB 1.278 29.997 28.738 -0.031 0.000 1.306 128 Q HN 0.723 nan 8.270 nan 0.000 0.449 129 Y N 3.098 123.342 120.300 -0.093 0.000 2.729 129 Y HA -0.063 4.487 4.550 0.000 0.000 0.331 129 Y C 0.165 176.051 175.900 -0.023 0.000 1.208 129 Y CA 0.910 58.970 58.100 -0.066 0.000 1.521 129 Y CB 0.718 39.144 38.460 -0.056 0.000 1.233 129 Y HN 0.794 nan 8.280 nan 0.000 0.539 130 E N 4.488 124.470 120.200 -0.364 0.000 2.489 130 E HA 0.130 4.480 4.350 0.000 0.000 0.193 130 E C 1.618 177.954 176.600 -0.440 0.000 1.057 130 E CA 0.341 56.570 56.400 -0.285 0.000 0.866 130 E CB -0.009 29.665 29.700 -0.043 0.000 0.916 130 E HN 1.115 nan 8.360 nan 0.000 0.500 131 G N 1.554 109.676 108.800 -1.131 0.000 2.672 131 G HA2 -0.433 3.527 3.960 0.000 0.000 0.324 131 G HA3 -0.433 3.527 3.960 0.000 0.000 0.324 131 G C 0.885 175.646 174.900 -0.232 0.000 1.286 131 G CA 0.433 45.098 45.100 -0.725 0.000 1.004 131 G HN 0.704 nan 8.290 nan 0.000 0.548 132 G N -0.126 108.577 108.800 -0.161 0.000 2.651 132 G HA2 -0.273 3.687 3.960 0.000 0.000 0.315 132 G HA3 -0.273 3.687 3.960 0.000 0.000 0.315 132 G C 1.351 176.163 174.900 -0.147 0.000 1.258 132 G CA 3.055 48.074 45.100 -0.135 0.000 1.002 132 G HN 2.169 nan 8.290 nan 0.000 0.551 133 R N -0.309 120.037 120.500 -0.257 0.000 2.152 133 R HA -0.058 4.282 4.340 0.000 0.000 0.232 133 R C 2.124 178.297 176.300 -0.211 0.000 1.117 133 R CA 2.293 58.241 56.100 -0.252 0.000 0.981 133 R CB -0.708 29.414 30.300 -0.298 0.000 0.870 133 R HN 0.753 nan 8.270 nan 0.000 0.451 134 H N 0.065 119.147 119.070 0.020 0.000 2.524 134 H HA -0.051 4.505 4.556 0.000 0.000 0.282 134 H C 1.728 177.140 175.328 0.140 0.000 1.016 134 H CA 1.316 57.415 56.048 0.084 0.000 1.270 134 H CB -0.014 29.826 29.762 0.129 0.000 1.394 134 H HN 0.323 nan 8.280 nan 0.000 0.568 135 Q N 1.571 121.487 119.800 0.194 0.000 2.050 135 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 135 Q C 2.199 178.276 176.000 0.129 0.000 0.980 135 Q CA 1.458 57.385 55.803 0.206 0.000 0.840 135 Q CB -0.047 28.769 28.738 0.129 0.000 0.898 135 Q HN 0.474 nan 8.270 nan 0.000 0.424 136 Q N -0.520 119.327 119.800 0.078 0.000 2.135 136 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 136 Q C 2.204 178.242 176.000 0.063 0.000 0.981 136 Q CA 1.423 57.259 55.803 0.055 0.000 0.856 136 Q CB -0.077 28.679 28.738 0.030 0.000 0.902 136 Q HN 0.329 nan 8.270 nan 0.000 0.425 137 R N -0.259 120.292 120.500 0.084 0.000 2.066 137 R HA -0.108 4.232 4.340 0.000 0.000 0.232 137 R C 2.353 178.700 176.300 0.079 0.000 1.131 137 R CA 1.308 57.459 56.100 0.084 0.000 0.955 137 R CB -0.349 30.019 30.300 0.112 0.000 0.851 137 R HN 0.067 nan 8.270 nan 0.000 0.432 138 V N 1.372 121.347 119.914 0.101 0.000 2.343 138 V HA -0.249 3.871 4.120 0.000 0.000 0.247 138 V C 1.934 178.054 176.094 0.042 0.000 1.051 138 V CA 1.885 64.222 62.300 0.061 0.000 1.036 138 V CB -0.451 31.405 31.823 0.055 0.000 0.654 138 V HN 0.363 nan 8.190 nan 0.000 0.451 139 E N 0.234 120.467 120.200 0.055 0.000 2.118 139 E HA -0.206 4.144 4.350 0.000 0.000 0.195 139 E C 2.317 178.936 176.600 0.031 0.000 0.992 139 E CA 1.267 57.691 56.400 0.040 0.000 0.804 139 E CB -0.355 29.371 29.700 0.044 0.000 0.741 139 E HN 0.620 nan 8.360 nan 0.000 0.458 140 A N 1.122 123.963 122.820 0.034 0.000 1.940 140 A HA -0.191 4.129 4.320 0.000 0.000 0.219 140 A C 2.144 179.742 177.584 0.023 0.000 1.176 140 A CA 1.074 53.127 52.037 0.028 0.000 0.631 140 A CB -0.553 18.465 19.000 0.030 0.000 0.814 140 A HN 0.157 nan 8.150 nan 0.000 0.446 141 I N -0.498 120.086 120.570 0.024 0.000 2.179 141 I HA -0.232 3.938 4.170 0.000 0.000 0.242 141 I C 2.597 178.723 176.117 0.014 0.000 1.088 141 I CA 1.827 63.137 61.300 0.018 0.000 1.357 141 I CB -0.910 37.099 38.000 0.015 0.000 1.051 141 I HN 0.271 nan 8.210 nan 0.000 0.409 142 T N 1.095 115.658 114.554 0.014 0.000 2.684 142 T HA -0.221 4.129 4.350 0.000 0.000 0.267 142 T C 2.084 176.791 174.700 0.013 0.000 1.036 142 T CA 1.555 63.663 62.100 0.013 0.000 1.148 142 T CB -0.444 68.433 68.868 0.014 0.000 0.863 142 T HN 0.500 nan 8.240 nan 0.000 0.436 143 A N 1.201 124.029 122.820 0.014 0.000 1.917 143 A HA -0.108 4.213 4.320 0.000 0.000 0.219 143 A C 2.301 179.890 177.584 0.009 0.000 1.182 143 A CA 1.496 53.540 52.037 0.012 0.000 0.633 143 A CB -0.907 18.102 19.000 0.014 0.000 0.819 143 A HN 0.564 nan 8.150 nan 0.000 0.448 144 I N -0.493 120.083 120.570 0.009 0.000 2.286 144 I HA -0.276 3.894 4.170 0.000 0.000 0.248 144 I C 2.491 178.610 176.117 0.003 0.000 1.115 144 I CA 1.639 62.942 61.300 0.006 0.000 1.392 144 I CB -0.475 37.529 38.000 0.007 0.000 1.065 144 I HN 0.457 nan 8.210 nan 0.000 0.418 145 E N 0.594 120.796 120.200 0.004 0.000 2.051 145 E HA -0.229 4.121 4.350 0.000 0.000 0.192 145 E C 1.292 177.892 176.600 -0.000 0.000 0.991 145 E CA 0.967 57.368 56.400 0.002 0.000 0.799 145 E CB -0.101 29.604 29.700 0.008 0.000 0.748 145 E HN 0.581 nan 8.360 nan 0.000 0.449 146 Q N 1.174 120.976 119.800 0.003 0.000 2.296 146 Q HA 0.098 4.438 4.340 0.000 0.000 0.273 146 Q C 0.096 176.097 176.000 0.002 0.000 0.900 146 Q CA -0.204 55.601 55.803 0.003 0.000 0.993 146 Q CB 0.180 28.922 28.738 0.007 0.000 1.132 146 Q HN 0.176 nan 8.270 nan 0.000 0.439 147 R N 0.000 120.500 120.500 -0.001 0.000 2.786 147 R HA 0.000 4.340 4.340 0.000 0.000 0.208 147 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535