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 1mva_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVACSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.071 115.827 115.700 0.093 0.000 2.560 2 S HA 0.511 4.981 4.470 0.000 0.000 0.283 2 S C -0.580 174.110 174.600 0.150 0.000 1.141 2 S CA 0.142 58.422 58.200 0.134 0.000 0.902 2 S CB 0.853 64.138 63.200 0.141 0.000 1.104 2 S HN 1.654 nan 8.310 nan 0.000 0.454 3 N N 2.314 121.130 118.700 0.195 0.000 2.177 3 N HA 0.145 4.885 4.740 0.000 0.000 0.218 3 N C -0.386 175.345 175.510 0.369 0.000 1.182 3 N CA -0.195 52.982 53.050 0.212 0.000 0.882 3 N CB -0.010 38.571 38.487 0.157 0.000 1.052 3 N HN 0.378 nan 8.380 nan 0.000 0.519 4 F N 3.308 123.341 119.950 0.138 0.000 2.626 4 F HA 0.425 4.952 4.527 0.000 0.000 0.353 4 F C 0.003 175.881 175.800 0.130 0.000 1.230 4 F CA -0.847 57.192 58.000 0.065 0.000 1.298 4 F CB -0.798 38.143 39.000 -0.099 0.000 1.670 4 F HN 0.063 nan 8.300 nan 0.000 0.633 5 T N 0.061 114.819 114.554 0.340 0.000 2.831 5 T HA 0.356 4.706 4.350 0.000 0.000 0.287 5 T C -0.444 174.530 174.700 0.456 0.000 1.070 5 T CA -0.987 61.239 62.100 0.211 0.000 1.010 5 T CB 1.572 70.545 68.868 0.176 0.000 1.264 5 T HN 0.376 nan 8.240 nan 0.000 0.532 6 Q N 0.255 120.203 119.800 0.247 0.000 2.373 6 Q HA 0.540 4.880 4.340 0.000 0.000 0.255 6 Q C -1.216 174.959 176.000 0.291 0.000 0.980 6 Q CA -0.555 55.379 55.803 0.219 0.000 0.882 6 Q CB 0.249 29.030 28.738 0.071 0.000 1.249 6 Q HN 0.659 nan 8.270 nan 0.000 0.438 7 F N -0.907 119.032 119.950 -0.018 0.000 2.741 7 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 7 F C -1.885 173.850 175.800 -0.107 0.000 1.149 7 F CA -1.333 56.621 58.000 -0.076 0.000 0.930 7 F CB 0.636 39.561 39.000 -0.126 0.000 1.312 7 F HN 0.152 nan 8.300 nan 0.000 0.450 8 V N 3.414 123.360 119.914 0.053 0.000 2.408 8 V HA 0.132 4.252 4.120 0.000 0.000 0.267 8 V C 0.602 176.655 176.094 -0.068 0.000 1.047 8 V CA -0.116 62.133 62.300 -0.085 0.000 0.937 8 V CB 0.736 32.543 31.823 -0.027 0.000 0.999 8 V HN 0.888 nan 8.190 nan 0.000 0.472 9 L N 6.593 127.649 121.223 -0.278 0.000 2.130 9 L HA 0.244 4.584 4.340 0.000 0.000 0.200 9 L C 0.782 177.580 176.870 -0.119 0.000 1.075 9 L CA 1.743 56.469 54.840 -0.191 0.000 0.768 9 L CB 0.442 42.300 42.059 -0.334 0.000 0.933 9 L HN 0.431 nan 8.230 nan 0.000 0.451 10 V N 1.442 121.240 119.914 -0.194 0.000 2.357 10 V HA 0.280 4.400 4.120 0.000 0.000 0.284 10 V C -0.893 175.139 176.094 -0.102 0.000 1.018 10 V CA -0.901 61.322 62.300 -0.128 0.000 0.841 10 V CB 1.069 32.796 31.823 -0.161 0.000 0.991 10 V HN 0.133 nan 8.190 nan 0.000 0.437 11 D N 4.338 124.704 120.400 -0.056 0.000 2.411 11 D HA 0.147 4.787 4.640 0.000 0.000 0.225 11 D C 0.245 176.524 176.300 -0.036 0.000 1.156 11 D CA -0.047 53.927 54.000 -0.043 0.000 0.874 11 D CB 0.650 41.436 40.800 -0.024 0.000 1.034 11 D HN 0.415 nan 8.370 nan 0.000 0.502 12 N N 2.485 121.160 118.700 -0.042 0.000 2.453 12 N HA 0.209 4.949 4.740 0.000 0.000 0.270 12 N C 0.243 175.738 175.510 -0.024 0.000 1.195 12 N CA -0.085 52.947 53.050 -0.030 0.000 0.902 12 N CB 0.646 39.113 38.487 -0.034 0.000 1.186 12 N HN 0.651 nan 8.380 nan 0.000 0.510 13 G N 0.358 109.145 108.800 -0.022 0.000 2.392 13 G HA2 -0.171 3.789 3.960 0.000 0.000 0.256 13 G HA3 -0.171 3.789 3.960 0.000 0.000 0.256 13 G C 1.160 176.048 174.900 -0.020 0.000 0.920 13 G CA 0.554 45.643 45.100 -0.018 0.000 1.316 13 G HN 0.601 nan 8.290 nan 0.000 0.416 14 G N 0.712 109.498 108.800 -0.023 0.000 2.650 14 G HA2 -0.056 3.904 3.960 0.000 0.000 0.245 14 G HA3 -0.056 3.904 3.960 0.000 0.000 0.245 14 G C 0.931 175.815 174.900 -0.027 0.000 1.044 14 G CA 1.869 46.956 45.100 -0.023 0.000 0.669 14 G HN 2.718 nan 8.290 nan 0.000 0.548 15 T N -3.621 110.917 114.554 -0.027 0.000 2.881 15 T HA 0.679 5.029 4.350 0.000 0.000 0.291 15 T C 0.858 175.540 174.700 -0.031 0.000 0.990 15 T CA 0.659 62.742 62.100 -0.027 0.000 0.976 15 T CB 1.582 70.438 68.868 -0.020 0.000 0.970 15 T HN 2.154 nan 8.240 nan 0.000 0.438 16 G N 2.313 111.090 108.800 -0.039 0.000 2.134 16 G HA2 -0.163 3.797 3.960 0.000 0.000 0.209 16 G HA3 -0.163 3.797 3.960 0.000 0.000 0.209 16 G C -0.415 174.446 174.900 -0.065 0.000 0.993 16 G CA -0.437 44.638 45.100 -0.043 0.000 0.669 16 G HN 0.818 nan 8.290 nan 0.000 0.519 17 D N -0.087 120.269 120.400 -0.074 0.000 2.372 17 D HA 0.440 5.080 4.640 0.000 0.000 0.243 17 D C 0.587 176.794 176.300 -0.156 0.000 1.121 17 D CA 0.083 54.023 54.000 -0.101 0.000 0.898 17 D CB 1.741 42.491 40.800 -0.083 0.000 1.202 17 D HN 0.141 nan 8.370 nan 0.000 0.428 18 V N 2.460 122.233 119.914 -0.235 0.000 2.350 18 V HA 0.288 4.408 4.120 0.000 0.000 0.276 18 V C 0.469 176.353 176.094 -0.350 0.000 1.028 18 V CA -0.390 61.687 62.300 -0.371 0.000 0.860 18 V CB 1.525 32.924 31.823 -0.707 0.000 0.990 18 V HN 0.480 nan 8.190 nan 0.000 0.453 19 T N 4.432 118.811 114.554 -0.292 0.000 2.859 19 T HA 0.599 4.949 4.350 0.000 0.000 0.281 19 T C -0.576 173.937 174.700 -0.312 0.000 1.005 19 T CA -0.341 61.589 62.100 -0.282 0.000 1.025 19 T CB 1.954 70.719 68.868 -0.172 0.000 0.977 19 T HN 0.350 nan 8.240 nan 0.000 0.458 20 V N 2.302 121.958 119.914 -0.430 0.000 2.487 20 V HA 0.778 4.898 4.120 0.000 0.000 0.298 20 V C -0.365 175.640 176.094 -0.148 0.000 1.028 20 V CA -0.606 61.491 62.300 -0.337 0.000 0.860 20 V CB 1.500 32.983 31.823 -0.566 0.000 0.991 20 V HN 1.092 nan 8.190 nan 0.000 0.427 21 A N 7.493 130.324 122.820 0.019 0.000 2.340 21 A HA 0.943 5.263 4.320 0.000 0.000 0.331 21 A C -2.832 174.776 177.584 0.040 0.000 1.140 21 A CA -2.032 50.044 52.037 0.065 0.000 0.801 21 A CB 1.421 20.407 19.000 -0.023 0.000 1.234 21 A HN 0.640 nan 8.150 nan 0.000 0.469 22 P HA 0.020 nan 4.420 nan 0.000 0.264 22 P C 0.653 177.736 177.300 -0.363 0.000 1.183 22 P CA 0.813 63.440 63.100 -0.788 0.000 0.763 22 P CB 0.998 31.805 31.700 -1.488 0.000 0.807 23 S N 1.846 117.444 115.700 -0.169 0.000 2.818 23 S HA 0.120 4.590 4.470 0.000 0.000 0.251 23 S C 0.293 174.936 174.600 0.072 0.000 1.083 23 S CA -0.082 58.105 58.200 -0.021 0.000 0.871 23 S CB 0.068 63.286 63.200 0.029 0.000 0.831 23 S HN 0.574 nan 8.310 nan 0.000 0.470 24 N N -0.370 118.436 118.700 0.176 0.000 2.647 24 N HA 0.195 4.935 4.740 0.000 0.000 0.259 24 N C -2.337 173.298 175.510 0.208 0.000 1.098 24 N CA -0.271 52.893 53.050 0.190 0.000 0.984 24 N CB 1.370 39.922 38.487 0.110 0.000 1.683 24 N HN 0.154 nan 8.380 nan 0.000 0.501 25 F N 2.786 122.725 119.950 -0.019 0.000 2.542 25 F HA 0.589 5.116 4.527 -0.000 0.000 0.323 25 F C -0.642 175.079 175.800 -0.131 0.000 1.411 25 F CA -1.021 56.844 58.000 -0.224 0.000 1.124 25 F CB -0.140 38.591 39.000 -0.449 0.000 1.331 25 F HN 0.562 nan 8.300 nan 0.000 0.560 26 A N 1.912 124.843 122.820 0.185 0.000 2.301 26 A HA 0.505 4.825 4.320 0.000 0.000 0.312 26 A C 0.536 178.156 177.584 0.060 0.000 1.182 26 A CA -0.330 51.747 52.037 0.067 0.000 0.826 26 A CB -0.004 19.026 19.000 0.051 0.000 1.134 26 A HN 0.691 nan 8.150 nan 0.000 0.501 27 N N 0.852 119.545 118.700 -0.012 0.000 2.740 27 N HA -0.184 4.556 4.740 0.000 0.000 0.248 27 N C 0.804 176.330 175.510 0.026 0.000 1.062 27 N CA 1.420 54.465 53.050 -0.008 0.000 0.704 27 N CB -1.159 37.335 38.487 0.013 0.000 0.968 27 N HN 2.029 nan 8.380 nan 0.000 0.547 28 G N -2.098 106.716 108.800 0.023 0.000 2.166 28 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 28 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 28 G C 0.016 175.093 174.900 0.294 0.000 0.986 28 G CA 0.427 45.625 45.100 0.163 0.000 0.683 28 G HN 0.505 nan 8.290 nan 0.000 0.527 29 V N 0.870 120.939 119.914 0.258 0.000 2.313 29 V HA 0.740 4.860 4.120 0.000 0.000 0.278 29 V C 0.641 176.695 176.094 -0.068 0.000 1.017 29 V CA -0.454 61.905 62.300 0.098 0.000 0.823 29 V CB 1.278 33.150 31.823 0.081 0.000 1.010 29 V HN 0.994 nan 8.190 nan 0.000 0.443 30 A N 4.383 126.918 122.820 -0.474 0.000 2.362 30 A HA 0.652 4.972 4.320 0.000 0.000 0.276 30 A C -0.036 177.349 177.584 -0.331 0.000 1.153 30 A CA -0.233 51.197 52.037 -1.012 0.000 0.813 30 A CB 0.446 18.497 19.000 -1.580 0.000 1.081 30 A HN 0.843 nan 8.150 nan 0.000 0.507 31 E N 2.408 122.498 120.200 -0.183 0.000 2.266 31 E HA 0.474 4.824 4.350 0.000 0.000 0.268 31 E C -1.554 175.149 176.600 0.173 0.000 0.879 31 E CA -0.554 55.927 56.400 0.135 0.000 0.762 31 E CB 1.232 31.003 29.700 0.119 0.000 1.199 31 E HN 0.764 nan 8.360 nan 0.000 0.422 32 W N 5.003 126.400 121.300 0.161 0.000 2.785 32 W HA 0.498 5.158 4.660 -0.000 0.000 0.333 32 W C -0.717 175.819 176.519 0.028 0.000 1.062 32 W CA -0.749 56.646 57.345 0.084 0.000 1.233 32 W CB 1.715 31.225 29.460 0.083 0.000 1.413 32 W HN 0.355 nan 8.180 nan 0.000 0.489 33 I N 2.015 122.706 120.570 0.201 0.000 2.730 33 I HA 0.170 4.340 4.170 0.000 0.000 0.298 33 I C 0.568 176.719 176.117 0.056 0.000 1.089 33 I CA -0.765 60.604 61.300 0.116 0.000 1.041 33 I CB 1.772 39.823 38.000 0.085 0.000 1.235 33 I HN 0.305 nan 8.210 nan 0.000 0.423 34 S N 3.184 118.913 115.700 0.047 0.000 2.634 34 S HA 0.418 4.888 4.470 0.000 0.000 0.261 34 S C 0.353 174.957 174.600 0.007 0.000 1.271 34 S CA -0.398 57.799 58.200 -0.005 0.000 0.985 34 S CB 1.547 64.745 63.200 -0.003 0.000 0.968 34 S HN 0.629 nan 8.310 nan 0.000 0.568 35 S N 0.494 116.185 115.700 -0.015 0.000 2.641 35 S HA 0.403 4.873 4.470 0.000 0.000 0.261 35 S C 0.444 175.045 174.600 0.001 0.000 1.257 35 S CA -0.230 57.964 58.200 -0.010 0.000 0.983 35 S CB -0.691 62.496 63.200 -0.023 0.000 0.990 35 S HN 0.877 nan 8.310 nan 0.000 0.572 36 N N -0.570 118.128 118.700 -0.003 0.000 5.833 36 N HA -0.180 4.560 4.740 0.000 0.000 0.357 36 N C -0.847 174.663 175.510 0.001 0.000 0.922 36 N CA 0.814 53.863 53.050 -0.002 0.000 1.099 36 N CB -1.259 37.226 38.487 -0.004 0.000 0.862 36 N HN 0.675 nan 8.380 nan 0.000 0.427 37 S N 0.956 116.654 115.700 -0.002 0.000 2.702 37 S HA -0.099 4.371 4.470 0.000 0.000 0.314 37 S C 1.483 176.083 174.600 0.000 0.000 1.244 37 S CA 0.447 58.645 58.200 -0.004 0.000 1.058 37 S CB 0.876 64.070 63.200 -0.011 0.000 0.783 37 S HN 0.559 nan 8.310 nan 0.000 0.503 38 R N 3.560 124.063 120.500 0.004 0.000 2.152 38 R HA -0.117 4.223 4.340 0.000 0.000 0.232 38 R C 2.195 178.495 176.300 0.000 0.000 1.117 38 R CA 2.037 58.143 56.100 0.010 0.000 0.981 38 R CB -0.844 29.465 30.300 0.016 0.000 0.870 38 R HN 0.729 nan 8.270 nan 0.000 0.451 39 S N -0.688 115.007 115.700 -0.009 0.000 2.423 39 S HA -0.122 4.348 4.470 0.000 0.000 0.231 39 S C 1.409 175.981 174.600 -0.048 0.000 1.014 39 S CA 0.923 59.110 58.200 -0.021 0.000 0.965 39 S CB -0.115 63.074 63.200 -0.019 0.000 0.785 39 S HN 0.557 nan 8.310 nan 0.000 0.495 40 Q N 0.573 120.344 119.800 -0.048 0.000 2.194 40 Q HA 0.509 4.849 4.340 0.000 0.000 0.214 40 Q C 0.258 176.219 176.000 -0.066 0.000 0.838 40 Q CA -0.081 55.674 55.803 -0.079 0.000 0.972 40 Q CB 0.842 29.541 28.738 -0.064 0.000 1.131 40 Q HN 0.652 nan 8.270 nan 0.000 0.498 41 A N 0.347 123.152 122.820 -0.026 0.000 2.322 41 A HA 0.399 4.719 4.320 0.000 0.000 0.269 41 A C -0.920 176.673 177.584 0.016 0.000 1.094 41 A CA -0.277 51.785 52.037 0.043 0.000 0.807 41 A CB 0.244 19.275 19.000 0.053 0.000 1.047 41 A HN 0.164 nan 8.150 nan 0.000 0.487 42 Y N 0.488 120.752 120.300 -0.060 0.000 2.301 42 Y HA 0.485 5.036 4.550 0.000 0.000 0.328 42 Y C 0.688 176.571 175.900 -0.027 0.000 1.242 42 Y CA 0.467 58.529 58.100 -0.062 0.000 1.323 42 Y CB 1.101 39.512 38.460 -0.083 0.000 1.266 42 Y HN 0.695 nan 8.280 nan 0.000 0.527 43 K N 1.110 121.594 120.400 0.140 0.000 2.501 43 K HA 0.767 5.087 4.320 0.000 0.000 0.252 43 K C -2.358 174.336 176.600 0.157 0.000 0.934 43 K CA -0.622 55.749 56.287 0.140 0.000 0.797 43 K CB 1.694 34.260 32.500 0.110 0.000 1.270 43 K HN 0.473 nan 8.250 nan 0.000 0.431 44 V N 1.963 122.010 119.914 0.222 0.000 2.638 44 V HA 0.803 4.923 4.120 0.000 0.000 0.306 44 V C -0.951 175.376 176.094 0.388 0.000 1.052 44 V CA -0.754 61.691 62.300 0.242 0.000 0.885 44 V CB 1.491 33.413 31.823 0.165 0.000 0.999 44 V HN 0.952 nan 8.190 nan 0.000 0.424 45 A N 2.865 125.872 122.820 0.311 0.000 2.435 45 A HA 0.914 5.234 4.320 0.000 0.000 0.304 45 A C -0.974 176.778 177.584 0.281 0.000 1.064 45 A CA -0.541 51.684 52.037 0.312 0.000 0.727 45 A CB 1.947 21.067 19.000 0.201 0.000 1.284 45 A HN 1.250 nan 8.150 nan 0.000 0.415 46 C N 1.661 121.124 119.300 0.272 0.000 2.985 46 C HA 0.909 5.369 4.460 0.000 0.000 0.332 46 C C -0.561 174.502 174.990 0.122 0.000 1.164 46 C CA 0.402 59.553 59.018 0.221 0.000 1.347 46 C CB 0.791 28.716 27.740 0.309 0.000 1.764 46 C HN 1.886 nan 8.230 nan 0.000 0.489 47 S N 3.868 119.637 115.700 0.115 0.000 2.550 47 S HA 0.864 5.334 4.470 0.000 0.000 0.270 47 S C -1.477 173.124 174.600 0.001 0.000 1.145 47 S CA -0.575 57.661 58.200 0.060 0.000 0.852 47 S CB 1.265 64.498 63.200 0.055 0.000 1.119 47 S HN 1.191 nan 8.310 nan 0.000 0.465 48 V N 1.865 121.722 119.914 -0.095 0.000 2.864 48 V HA 0.901 5.021 4.120 0.000 0.000 0.314 48 V C -0.161 175.823 176.094 -0.184 0.000 1.073 48 V CA -0.805 61.311 62.300 -0.305 0.000 0.956 48 V CB 1.770 33.294 31.823 -0.498 0.000 1.023 48 V HN 1.196 nan 8.190 nan 0.000 0.435 49 R N 2.497 122.881 120.500 -0.193 0.000 2.664 49 R HA 0.389 4.729 4.340 0.000 0.000 0.266 49 R C -1.557 174.677 176.300 -0.110 0.000 1.046 49 R CA -0.803 55.228 56.100 -0.115 0.000 0.885 49 R CB 1.949 32.209 30.300 -0.066 0.000 1.254 49 R HN 0.672 nan 8.270 nan 0.000 0.465 50 Q N 1.950 121.699 119.800 -0.084 0.000 2.431 50 Q HA 0.091 4.431 4.340 0.000 0.000 0.234 50 Q C 0.680 176.650 176.000 -0.051 0.000 1.203 50 Q CA 0.482 56.242 55.803 -0.072 0.000 0.902 50 Q CB 0.804 29.504 28.738 -0.064 0.000 1.455 50 Q HN 0.719 nan 8.270 nan 0.000 0.515 51 S N 1.396 117.069 115.700 -0.045 0.000 2.400 51 S HA -0.103 4.367 4.470 0.000 0.000 0.232 51 S C 0.898 175.487 174.600 -0.018 0.000 1.025 51 S CA 0.831 59.016 58.200 -0.025 0.000 0.993 51 S CB -0.168 63.024 63.200 -0.013 0.000 0.808 51 S HN 0.651 nan 8.310 nan 0.000 0.478 52 S N -0.771 114.915 115.700 -0.023 0.000 2.843 52 S HA 0.783 5.253 4.470 0.000 0.000 0.301 52 S C 0.876 175.459 174.600 -0.027 0.000 1.206 52 S CA -0.274 57.916 58.200 -0.016 0.000 0.875 52 S CB 0.643 63.841 63.200 -0.003 0.000 1.248 52 S HN 0.565 nan 8.310 nan 0.000 0.555 53 A N 0.322 123.131 122.820 -0.019 0.000 1.969 53 A HA 0.054 4.374 4.320 0.000 0.000 0.218 53 A C 1.937 179.486 177.584 -0.059 0.000 1.169 53 A CA 1.456 53.475 52.037 -0.029 0.000 0.635 53 A CB -0.836 18.159 19.000 -0.009 0.000 0.810 53 A HN 0.752 nan 8.150 nan 0.000 0.445 54 Q N -0.776 118.995 119.800 -0.047 0.000 2.281 54 Q HA 0.158 4.498 4.340 0.000 0.000 0.215 54 Q C -0.690 175.248 176.000 -0.104 0.000 0.867 54 Q CA -0.156 55.586 55.803 -0.102 0.000 0.940 54 Q CB 0.411 29.154 28.738 0.009 0.000 1.111 54 Q HN 0.496 nan 8.270 nan 0.000 0.513 55 N N 0.979 119.645 118.700 -0.056 0.000 2.272 55 N HA 0.393 5.133 4.740 0.000 0.000 0.305 55 N C -0.914 174.567 175.510 -0.049 0.000 1.103 55 N CA -0.435 52.592 53.050 -0.038 0.000 0.791 55 N CB 1.817 40.303 38.487 -0.002 0.000 1.356 55 N HN -0.041 nan 8.380 nan 0.000 0.486 56 R N 0.744 121.219 120.500 -0.043 0.000 2.637 56 R HA 0.413 4.753 4.340 0.000 0.000 0.291 56 R C -0.490 175.780 176.300 -0.050 0.000 0.963 56 R CA -0.695 55.357 56.100 -0.079 0.000 0.901 56 R CB 2.308 32.546 30.300 -0.103 0.000 1.160 56 R HN 0.457 nan 8.270 nan 0.000 0.457 57 K N 2.655 122.997 120.400 -0.097 0.000 2.426 57 K HA 0.296 4.616 4.320 0.000 0.000 0.254 57 K C -1.533 175.018 176.600 -0.082 0.000 0.936 57 K CA -0.539 55.735 56.287 -0.021 0.000 0.801 57 K CB 1.038 33.539 32.500 0.001 0.000 1.139 57 K HN 0.395 nan 8.250 nan 0.000 0.424 58 Y N 1.292 121.603 120.300 0.017 0.000 2.334 58 Y HA 0.307 4.857 4.550 0.000 0.000 0.328 58 Y C 0.072 175.989 175.900 0.029 0.000 1.130 58 Y CA -0.228 57.886 58.100 0.024 0.000 1.163 58 Y CB 2.295 40.767 38.460 0.020 0.000 1.207 58 Y HN 0.428 nan 8.280 nan 0.000 0.471 59 T N 5.254 119.917 114.554 0.182 0.000 2.864 59 T HA 0.500 4.850 4.350 0.000 0.000 0.299 59 T C -0.781 174.003 174.700 0.140 0.000 1.011 59 T CA -0.553 61.624 62.100 0.130 0.000 0.975 59 T CB 0.244 69.165 68.868 0.088 0.000 0.962 59 T HN 0.221 nan 8.240 nan 0.000 0.448 60 I N 2.958 123.602 120.570 0.124 0.000 2.493 60 I HA 0.578 4.748 4.170 0.000 0.000 0.298 60 I C 0.114 176.297 176.117 0.110 0.000 0.998 60 I CA -1.048 60.322 61.300 0.117 0.000 1.137 60 I CB 1.711 39.759 38.000 0.080 0.000 1.310 60 I HN 0.481 nan 8.210 nan 0.000 0.445 61 K N 4.112 124.588 120.400 0.127 0.000 2.468 61 K HA 0.787 5.107 4.320 0.000 0.000 0.252 61 K C -1.478 175.203 176.600 0.135 0.000 0.932 61 K CA -0.661 55.706 56.287 0.133 0.000 0.794 61 K CB 3.251 35.838 32.500 0.145 0.000 1.241 61 K HN 0.304 nan 8.250 nan 0.000 0.428 62 V N 1.786 121.773 119.914 0.122 0.000 2.925 62 V HA 0.394 4.514 4.120 0.000 0.000 0.311 62 V C -1.024 175.105 176.094 0.059 0.000 1.104 62 V CA -0.893 61.467 62.300 0.100 0.000 0.954 62 V CB 2.255 34.130 31.823 0.087 0.000 1.022 62 V HN 0.752 nan 8.190 nan 0.000 0.427 63 E N 1.984 122.185 120.200 0.001 0.000 2.246 63 E HA 0.604 4.954 4.350 0.000 0.000 0.266 63 E C -1.662 174.806 176.600 -0.220 0.000 0.880 63 E CA -0.602 55.696 56.400 -0.170 0.000 0.762 63 E CB 2.766 32.350 29.700 -0.193 0.000 1.180 63 E HN 0.409 nan 8.360 nan 0.000 0.416 64 V N 4.934 124.673 119.914 -0.292 0.000 2.357 64 V HA 0.373 4.493 4.120 0.000 0.000 0.284 64 V C -2.101 173.699 176.094 -0.491 0.000 1.018 64 V CA -1.671 60.369 62.300 -0.433 0.000 0.841 64 V CB 1.258 32.990 31.823 -0.153 0.000 0.991 64 V HN 0.557 nan 8.190 nan 0.000 0.437 65 P HA 0.396 nan 4.420 nan 0.000 0.285 65 P C -1.277 175.656 177.300 -0.611 0.000 1.269 65 P CA -0.930 61.838 63.100 -0.553 0.000 0.844 65 P CB 1.897 33.307 31.700 -0.483 0.000 1.094 66 K N 2.244 122.161 120.400 -0.806 0.000 2.299 66 K HA 0.287 4.607 4.320 0.000 0.000 0.268 66 K C -0.874 175.373 176.600 -0.588 0.000 1.075 66 K CA -0.740 54.974 56.287 -0.955 0.000 0.936 66 K CB -0.420 30.861 32.500 -2.031 0.000 1.228 66 K HN 0.123 nan 8.250 nan 0.000 0.454 67 V N 3.551 123.245 119.914 -0.367 0.000 2.599 67 V HA 0.477 4.597 4.120 0.000 0.000 0.300 67 V C 0.284 176.260 176.094 -0.196 0.000 1.034 67 V CA 0.697 62.857 62.300 -0.233 0.000 1.115 67 V CB 0.416 32.153 31.823 -0.145 0.000 0.934 67 V HN 0.934 nan 8.190 nan 0.000 0.485 68 A N 4.127 126.856 122.820 -0.152 0.000 2.610 68 A HA 0.756 5.076 4.320 0.000 0.000 0.291 68 A C -0.533 177.007 177.584 -0.072 0.000 1.086 68 A CA -0.610 51.362 52.037 -0.108 0.000 0.677 68 A CB 1.787 20.716 19.000 -0.118 0.000 1.278 68 A HN 0.581 nan 8.150 nan 0.000 0.414 69 T N 1.558 116.083 114.554 -0.048 0.000 2.794 69 T HA 0.522 4.872 4.350 0.000 0.000 0.280 69 T C -0.298 174.388 174.700 -0.024 0.000 0.987 69 T CA -0.132 61.948 62.100 -0.033 0.000 0.993 69 T CB 1.118 69.972 68.868 -0.025 0.000 0.939 69 T HN 0.637 nan 8.240 nan 0.000 0.449 70 Q N 2.381 122.170 119.800 -0.019 0.000 2.271 70 Q HA 0.461 4.801 4.340 0.000 0.000 0.258 70 Q C -1.135 174.862 176.000 -0.006 0.000 0.936 70 Q CA -0.457 55.339 55.803 -0.010 0.000 0.909 70 Q CB 0.856 29.589 28.738 -0.008 0.000 1.253 70 Q HN 0.527 nan 8.270 nan 0.000 0.440 71 T N 3.356 117.908 114.554 -0.002 0.000 2.809 71 T HA 0.517 4.867 4.350 0.000 0.000 0.284 71 T C -1.183 173.518 174.700 0.002 0.000 0.992 71 T CA -0.453 61.647 62.100 -0.001 0.000 0.957 71 T CB 1.257 70.124 68.868 -0.001 0.000 0.942 71 T HN 0.405 nan 8.240 nan 0.000 0.439 72 V N 2.273 122.188 119.914 0.002 0.000 2.612 72 V HA 0.631 4.751 4.120 0.000 0.000 0.301 72 V C 0.889 176.984 176.094 0.003 0.000 1.059 72 V CA -0.382 61.920 62.300 0.003 0.000 0.886 72 V CB 1.473 33.298 31.823 0.004 0.000 1.007 72 V HN 1.150 nan 8.190 nan 0.000 0.426 73 G N 3.388 112.190 108.800 0.003 0.000 2.203 73 G HA2 0.020 3.980 3.960 0.000 0.000 0.263 73 G HA3 0.020 3.980 3.960 0.000 0.000 0.263 73 G C 1.262 176.163 174.900 0.002 0.000 1.012 73 G CA 1.079 46.181 45.100 0.002 0.000 0.749 73 G HN 2.427 nan 8.290 nan 0.000 0.512 74 G N -3.157 105.644 108.800 0.001 0.000 2.199 74 G HA2 -0.052 3.908 3.960 0.000 0.000 0.254 74 G HA3 -0.052 3.908 3.960 0.000 0.000 0.254 74 G C 0.382 175.281 174.900 -0.000 0.000 0.982 74 G CA 0.501 45.601 45.100 0.000 0.000 0.632 74 G HN 1.674 nan 8.290 nan 0.000 0.529 75 V N 2.601 122.514 119.914 -0.000 0.000 2.364 75 V HA 0.521 4.641 4.120 0.000 0.000 0.272 75 V C 0.401 176.494 176.094 -0.002 0.000 1.036 75 V CA -0.224 62.075 62.300 -0.001 0.000 0.880 75 V CB 1.252 33.075 31.823 -0.000 0.000 0.991 75 V HN 0.540 nan 8.190 nan 0.000 0.460 76 E N 6.263 126.460 120.200 -0.003 0.000 2.191 76 E HA 0.784 5.134 4.350 0.000 0.000 0.274 76 E C -1.383 175.213 176.600 -0.007 0.000 0.948 76 E CA -0.845 55.552 56.400 -0.006 0.000 0.802 76 E CB 2.343 32.039 29.700 -0.007 0.000 1.137 76 E HN 0.481 nan 8.360 nan 0.000 0.397 77 L N 2.303 123.520 121.223 -0.009 0.000 2.370 77 L HA 0.482 4.822 4.340 0.000 0.000 0.266 77 L C -2.512 174.347 176.870 -0.018 0.000 1.002 77 L CA -2.702 52.132 54.840 -0.011 0.000 0.818 77 L CB 2.554 44.608 42.059 -0.008 0.000 1.325 77 L HN 0.432 nan 8.230 nan 0.000 0.418 78 P HA 0.233 nan 4.420 nan 0.000 0.287 78 P C -0.999 176.280 177.300 -0.035 0.000 1.294 78 P CA -0.245 62.837 63.100 -0.029 0.000 0.776 78 P CB 1.182 32.866 31.700 -0.025 0.000 0.889 79 V N 0.274 120.158 119.914 -0.050 0.000 3.156 79 V HA 0.957 5.077 4.120 0.000 0.000 0.310 79 V C -1.026 175.007 176.094 -0.101 0.000 1.234 79 V CA -1.728 60.537 62.300 -0.058 0.000 1.065 79 V CB 1.634 33.432 31.823 -0.042 0.000 1.088 79 V HN 0.415 nan 8.190 nan 0.000 0.451 80 A N -0.106 122.645 122.820 -0.115 0.000 2.258 80 A HA 0.858 5.178 4.320 0.000 0.000 0.316 80 A C 1.065 178.537 177.584 -0.187 0.000 1.279 80 A CA -0.062 51.857 52.037 -0.197 0.000 0.876 80 A CB 1.059 19.944 19.000 -0.191 0.000 1.170 80 A HN 2.083 nan 8.150 nan 0.000 0.520 81 A N 3.268 125.911 122.820 -0.294 0.000 1.978 81 A HA 0.184 4.504 4.320 0.000 0.000 0.220 81 A C 0.827 178.369 177.584 -0.069 0.000 1.170 81 A CA 1.666 53.578 52.037 -0.209 0.000 0.636 81 A CB -0.389 18.432 19.000 -0.298 0.000 0.810 81 A HN 1.459 nan 8.150 nan 0.000 0.448 82 W N -3.838 117.441 121.300 -0.034 0.000 2.929 82 W HA 0.677 5.337 4.660 0.000 0.000 0.363 82 W C -1.221 175.249 176.519 -0.083 0.000 1.168 82 W CA -1.165 56.166 57.345 -0.024 0.000 1.163 82 W CB 0.328 29.787 29.460 -0.003 0.000 1.455 82 W HN -0.114 nan 8.180 nan 0.000 0.568 83 R N 0.932 121.636 120.500 0.340 0.000 2.744 83 R HA 0.544 4.884 4.340 0.000 0.000 0.279 83 R C -0.878 175.448 176.300 0.042 0.000 0.977 83 R CA -0.858 55.238 56.100 -0.006 0.000 0.906 83 R CB 2.588 32.633 30.300 -0.425 0.000 1.197 83 R HN 0.403 nan 8.270 nan 0.000 0.463 84 S N 1.563 117.213 115.700 -0.083 0.000 2.451 84 S HA 0.510 4.980 4.470 0.000 0.000 0.301 84 S C -1.415 173.061 174.600 -0.207 0.000 1.116 84 S CA -0.454 57.749 58.200 0.006 0.000 1.093 84 S CB 0.412 63.675 63.200 0.106 0.000 1.017 84 S HN 0.392 nan 8.310 nan 0.000 0.482 85 Y N 3.582 123.923 120.300 0.068 0.000 2.341 85 Y HA 0.595 5.146 4.550 0.000 0.000 0.338 85 Y C -0.265 175.664 175.900 0.049 0.000 0.965 85 Y CA -0.967 57.166 58.100 0.055 0.000 1.108 85 Y CB 1.532 40.021 38.460 0.048 0.000 1.180 85 Y HN 0.543 nan 8.280 nan 0.000 0.458 86 L N 5.200 126.533 121.223 0.183 0.000 2.305 86 L HA 0.593 4.933 4.340 0.000 0.000 0.284 86 L C -1.387 175.559 176.870 0.127 0.000 1.013 86 L CA -0.578 54.338 54.840 0.128 0.000 0.819 86 L CB 0.827 42.941 42.059 0.090 0.000 1.227 86 L HN 0.574 nan 8.230 nan 0.000 0.417 87 N N 7.359 126.121 118.700 0.104 0.000 2.442 87 N HA 0.527 5.267 4.740 0.000 0.000 0.274 87 N C -1.093 174.459 175.510 0.070 0.000 1.002 87 N CA -0.349 52.755 53.050 0.090 0.000 0.910 87 N CB 1.925 40.459 38.487 0.079 0.000 1.244 87 N HN 0.738 nan 8.380 nan 0.000 0.492 88 M N -0.467 119.175 119.600 0.069 0.000 2.535 88 M HA 0.614 5.094 4.480 0.000 0.000 0.314 88 M C -0.991 175.350 176.300 0.069 0.000 1.153 88 M CA -0.601 54.734 55.300 0.058 0.000 0.924 88 M CB 2.650 35.276 32.600 0.044 0.000 1.710 88 M HN 0.070 nan 8.290 nan 0.000 0.451 89 E N 2.589 122.827 120.200 0.063 0.000 2.218 89 E HA 0.561 4.911 4.350 0.000 0.000 0.263 89 E C -1.897 174.750 176.600 0.078 0.000 0.879 89 E CA -0.884 55.563 56.400 0.078 0.000 0.762 89 E CB 3.119 32.856 29.700 0.063 0.000 1.166 89 E HN 0.619 nan 8.360 nan 0.000 0.415 90 L N 2.502 123.795 121.223 0.117 0.000 2.319 90 L HA 0.402 4.742 4.340 0.000 0.000 0.281 90 L C -0.903 176.063 176.870 0.159 0.000 1.005 90 L CA -0.081 54.824 54.840 0.108 0.000 0.828 90 L CB 1.764 43.859 42.059 0.061 0.000 1.227 90 L HN 0.361 nan 8.230 nan 0.000 0.415 91 T N 6.731 121.348 114.554 0.106 0.000 2.767 91 T HA 0.654 5.004 4.350 0.000 0.000 0.284 91 T C -0.186 174.572 174.700 0.097 0.000 0.973 91 T CA -0.017 62.142 62.100 0.097 0.000 0.996 91 T CB 0.571 69.477 68.868 0.063 0.000 0.927 91 T HN 0.438 nan 8.240 nan 0.000 0.456 92 I N 5.116 125.751 120.570 0.107 0.000 2.478 92 I HA 0.327 4.497 4.170 0.000 0.000 0.287 92 I C -2.519 173.630 176.117 0.054 0.000 1.042 92 I CA -2.699 58.657 61.300 0.094 0.000 1.067 92 I CB 2.424 40.503 38.000 0.133 0.000 1.233 92 I HN 0.317 nan 8.210 nan 0.000 0.431 93 P HA 0.095 nan 4.420 nan 0.000 0.269 93 P C 1.096 178.338 177.300 -0.095 0.000 1.215 93 P CA -0.213 62.897 63.100 0.016 0.000 0.780 93 P CB 0.589 32.397 31.700 0.179 0.000 0.898 94 I N -2.609 117.761 120.570 -0.333 0.000 3.334 94 I HA -0.069 4.101 4.170 0.000 0.000 0.282 94 I C 0.490 176.361 176.117 -0.409 0.000 1.313 94 I CA 1.205 62.279 61.300 -0.376 0.000 1.396 94 I CB -0.747 36.990 38.000 -0.438 0.000 1.054 94 I HN 0.094 nan 8.210 nan 0.000 0.495 95 F N 2.324 122.285 119.950 0.019 0.000 2.743 95 F HA 0.405 4.932 4.527 -0.000 0.000 0.297 95 F C 1.841 177.651 175.800 0.017 0.000 1.131 95 F CA -0.255 57.755 58.000 0.016 0.000 1.426 95 F CB -0.538 38.469 39.000 0.013 0.000 1.116 95 F HN 0.026 nan 8.300 nan 0.000 0.583 96 A N 1.226 124.129 122.820 0.140 0.000 2.492 96 A HA 0.389 4.709 4.320 0.000 0.000 0.254 96 A C 0.825 178.451 177.584 0.070 0.000 1.091 96 A CA -0.011 52.086 52.037 0.100 0.000 0.768 96 A CB -0.470 18.576 19.000 0.077 0.000 1.028 96 A HN 0.311 nan 8.150 nan 0.000 0.498 97 T N 0.882 115.475 114.554 0.065 0.000 2.770 97 T HA 0.186 4.536 4.350 0.000 0.000 0.281 97 T C 0.981 175.703 174.700 0.036 0.000 0.981 97 T CA -0.160 61.969 62.100 0.048 0.000 0.955 97 T CB 0.287 69.181 68.868 0.044 0.000 1.060 97 T HN 0.482 nan 8.240 nan 0.000 0.531 98 N N 0.259 118.976 118.700 0.029 0.000 2.309 98 N HA -0.039 4.701 4.740 0.000 0.000 0.182 98 N C 2.101 177.621 175.510 0.016 0.000 1.018 98 N CA 1.152 54.215 53.050 0.022 0.000 0.876 98 N CB -0.616 37.882 38.487 0.019 0.000 0.972 98 N HN 0.605 nan 8.380 nan 0.000 0.434 99 S N 0.573 116.283 115.700 0.017 0.000 2.383 99 S HA -0.074 4.396 4.470 0.000 0.000 0.227 99 S C 1.147 175.754 174.600 0.012 0.000 1.026 99 S CA 0.933 59.140 58.200 0.012 0.000 0.981 99 S CB -0.171 63.037 63.200 0.013 0.000 0.818 99 S HN 0.335 nan 8.310 nan 0.000 0.472 100 D N 1.186 121.598 120.400 0.021 0.000 2.117 100 D HA -0.038 4.602 4.640 0.000 0.000 0.198 100 D C 2.022 178.331 176.300 0.015 0.000 0.982 100 D CA 0.794 54.807 54.000 0.023 0.000 0.828 100 D CB -0.541 40.283 40.800 0.040 0.000 0.967 100 D HN 0.357 nan 8.370 nan 0.000 0.464 101 C N 0.960 120.268 119.300 0.014 0.000 2.440 101 C HA -0.064 4.396 4.460 0.000 0.000 0.278 101 C C 2.554 177.532 174.990 -0.020 0.000 1.295 101 C CA 0.331 59.349 59.018 -0.001 0.000 1.738 101 C CB -0.767 26.977 27.740 0.007 0.000 1.987 101 C HN 0.404 nan 8.230 nan 0.000 0.492 102 E N 0.336 120.528 120.200 -0.013 0.000 2.153 102 E HA -0.203 4.147 4.350 0.000 0.000 0.194 102 E C 1.954 178.541 176.600 -0.022 0.000 0.988 102 E CA 0.825 57.212 56.400 -0.021 0.000 0.811 102 E CB -0.188 29.504 29.700 -0.013 0.000 0.746 102 E HN 0.503 nan 8.360 nan 0.000 0.466 103 L N 0.775 121.990 121.223 -0.013 0.000 2.109 103 L HA -0.110 4.230 4.340 0.000 0.000 0.207 103 L C 2.000 178.860 176.870 -0.017 0.000 1.086 103 L CA 1.288 56.121 54.840 -0.012 0.000 0.760 103 L CB -0.066 41.991 42.059 -0.003 0.000 0.910 103 L HN 0.106 nan 8.230 nan 0.000 0.437 104 I N -1.776 118.782 120.570 -0.019 0.000 2.226 104 I HA -0.285 3.885 4.170 0.000 0.000 0.245 104 I C 2.263 178.354 176.117 -0.045 0.000 1.100 104 I CA 1.019 62.302 61.300 -0.027 0.000 1.374 104 I CB -0.336 37.648 38.000 -0.028 0.000 1.057 104 I HN 0.048 nan 8.210 nan 0.000 0.413 105 V N 0.880 120.761 119.914 -0.055 0.000 2.427 105 V HA -0.242 3.878 4.120 0.000 0.000 0.248 105 V C 2.418 178.482 176.094 -0.050 0.000 1.051 105 V CA 1.647 63.906 62.300 -0.068 0.000 1.048 105 V CB -0.652 31.125 31.823 -0.077 0.000 0.666 105 V HN 0.383 nan 8.190 nan 0.000 0.456 106 K N 0.360 120.738 120.400 -0.037 0.000 2.148 106 K HA -0.075 4.245 4.320 0.000 0.000 0.204 106 K C 2.288 178.873 176.600 -0.026 0.000 1.050 106 K CA 1.403 57.672 56.287 -0.029 0.000 0.942 106 K CB -0.379 32.108 32.500 -0.022 0.000 0.724 106 K HN 0.476 nan 8.250 nan 0.000 0.446 107 A N 1.506 124.312 122.820 -0.024 0.000 1.930 107 A HA -0.124 4.196 4.320 0.000 0.000 0.217 107 A C 2.179 179.749 177.584 -0.022 0.000 1.175 107 A CA 1.324 53.349 52.037 -0.020 0.000 0.627 107 A CB -0.384 18.607 19.000 -0.016 0.000 0.815 107 A HN 0.169 nan 8.150 nan 0.000 0.443 108 M N -1.064 118.518 119.600 -0.030 0.000 2.132 108 M HA -0.194 4.286 4.480 0.000 0.000 0.263 108 M C 2.403 178.685 176.300 -0.030 0.000 1.065 108 M CA 1.552 56.832 55.300 -0.032 0.000 1.122 108 M CB -0.354 32.218 32.600 -0.048 0.000 1.365 108 M HN 0.498 nan 8.290 nan 0.000 0.411 109 Q N -0.400 119.380 119.800 -0.033 0.000 2.123 109 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 109 Q C 2.190 178.177 176.000 -0.021 0.000 0.966 109 Q CA 1.326 57.112 55.803 -0.029 0.000 0.845 109 Q CB -0.308 28.410 28.738 -0.033 0.000 0.907 109 Q HN 0.654 nan 8.270 nan 0.000 0.439 110 G N 1.188 109.976 108.800 -0.020 0.000 2.402 110 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 110 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 110 G C 1.408 176.300 174.900 -0.014 0.000 1.162 110 G CA 0.528 45.619 45.100 -0.016 0.000 0.777 110 G HN 0.268 nan 8.290 nan 0.000 0.539 111 L N 0.138 121.352 121.223 -0.014 0.000 2.081 111 L HA 0.029 4.369 4.340 0.000 0.000 0.212 111 L C 2.187 179.052 176.870 -0.008 0.000 1.080 111 L CA 1.614 56.447 54.840 -0.011 0.000 0.754 111 L CB -0.128 41.925 42.059 -0.010 0.000 0.893 111 L HN 0.202 nan 8.230 nan 0.000 0.433 112 L N -0.937 120.281 121.223 -0.008 0.000 2.640 112 L HA 0.133 4.473 4.340 0.000 0.000 0.230 112 L C 0.940 177.808 176.870 -0.004 0.000 1.123 112 L CA -0.260 54.578 54.840 -0.004 0.000 0.900 112 L CB -0.334 41.723 42.059 -0.003 0.000 1.146 112 L HN 0.106 nan 8.230 nan 0.000 0.484 113 K N 1.228 121.624 120.400 -0.007 0.000 2.414 113 K HA -0.021 4.299 4.320 0.000 0.000 0.272 113 K C -0.201 176.397 176.600 -0.003 0.000 0.993 113 K CA -0.355 55.928 56.287 -0.007 0.000 0.964 113 K CB 0.559 33.053 32.500 -0.009 0.000 0.925 113 K HN -0.059 nan 8.250 nan 0.000 0.487 114 D N 1.932 122.331 120.400 -0.001 0.000 2.488 114 D HA 0.040 4.680 4.640 0.000 0.000 0.238 114 D C 1.045 177.345 176.300 0.000 0.000 1.138 114 D CA 1.754 55.755 54.000 0.002 0.000 0.873 114 D CB 0.937 41.739 40.800 0.003 0.000 1.183 114 D HN 0.846 nan 8.370 nan 0.000 0.458 115 G N 2.727 111.528 108.800 0.002 0.000 2.258 115 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 115 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 115 G C 0.610 175.506 174.900 -0.007 0.000 1.006 115 G CA -0.262 44.838 45.100 -0.000 0.000 0.620 115 G HN 0.511 nan 8.290 nan 0.000 0.511 116 N N 1.645 120.340 118.700 -0.009 0.000 2.444 116 N HA 0.408 5.148 4.740 0.000 0.000 0.255 116 N C -1.020 174.478 175.510 -0.020 0.000 1.255 116 N CA -1.204 51.837 53.050 -0.016 0.000 0.933 116 N CB 0.740 39.219 38.487 -0.014 0.000 1.143 116 N HN 0.030 nan 8.380 nan 0.000 0.453 117 P HA -0.137 nan 4.420 nan 0.000 0.215 117 P C 1.220 178.503 177.300 -0.027 0.000 1.163 117 P CA 1.139 64.211 63.100 -0.047 0.000 0.894 117 P CB 0.208 31.870 31.700 -0.063 0.000 0.791 118 I N 0.007 120.567 120.570 -0.017 0.000 2.113 118 I HA -0.166 4.004 4.170 0.000 0.000 0.238 118 I C -0.604 175.517 176.117 0.007 0.000 1.070 118 I CA 2.205 63.503 61.300 -0.004 0.000 1.332 118 I CB -2.152 35.847 38.000 -0.002 0.000 1.044 118 I HN 0.111 nan 8.210 nan 0.000 0.402 119 P HA -0.080 nan 4.420 nan 0.000 0.220 119 P C 1.502 178.814 177.300 0.020 0.000 1.148 119 P CA 1.429 64.538 63.100 0.014 0.000 0.803 119 P CB 0.010 31.716 31.700 0.010 0.000 0.782 120 S N 0.151 115.861 115.700 0.017 0.000 2.414 120 S HA 0.051 4.521 4.470 0.000 0.000 0.227 120 S C 2.224 176.853 174.600 0.048 0.000 1.022 120 S CA 0.985 59.203 58.200 0.029 0.000 0.958 120 S CB -0.711 62.502 63.200 0.022 0.000 0.797 120 S HN 0.190 nan 8.310 nan 0.000 0.493 121 A N 1.914 124.761 122.820 0.044 0.000 1.855 121 A HA 0.015 4.335 4.320 0.000 0.000 0.215 121 A C 2.044 179.661 177.584 0.055 0.000 1.191 121 A CA 1.048 53.126 52.037 0.069 0.000 0.613 121 A CB -0.737 18.295 19.000 0.054 0.000 0.829 121 A HN 0.441 nan 8.150 nan 0.000 0.442 122 I N 0.026 120.620 120.570 0.039 0.000 2.127 122 I HA -0.308 3.862 4.170 0.000 0.000 0.241 122 I C 2.906 179.044 176.117 0.036 0.000 1.075 122 I CA 1.256 62.577 61.300 0.034 0.000 1.334 122 I CB -0.424 37.595 38.000 0.032 0.000 1.040 122 I HN 0.342 nan 8.210 nan 0.000 0.405 123 A N 0.433 123.275 122.820 0.037 0.000 2.131 123 A HA -0.026 4.294 4.320 0.000 0.000 0.220 123 A C 2.081 179.687 177.584 0.037 0.000 1.158 123 A CA 1.786 53.846 52.037 0.037 0.000 0.665 123 A CB -0.552 18.469 19.000 0.035 0.000 0.795 123 A HN 0.487 nan 8.150 nan 0.000 0.460 124 A N -1.487 121.357 122.820 0.040 0.000 2.535 124 A HA 0.385 4.705 4.320 0.000 0.000 0.273 124 A C 0.633 178.233 177.584 0.026 0.000 1.267 124 A CA 0.110 52.169 52.037 0.037 0.000 0.940 124 A CB -0.233 18.798 19.000 0.051 0.000 1.101 124 A HN 0.364 nan 8.150 nan 0.000 0.521 125 N N 0.117 118.830 118.700 0.022 0.000 2.735 125 N HA -0.133 4.607 4.740 0.000 0.000 0.248 125 N C -0.402 175.115 175.510 0.013 0.000 1.083 125 N CA 1.296 54.351 53.050 0.008 0.000 0.703 125 N CB -1.177 37.307 38.487 -0.006 0.000 1.005 125 N HN 0.513 nan 8.380 nan 0.000 0.550 126 S N -1.853 113.869 115.700 0.037 0.000 2.709 126 S HA 0.877 5.347 4.470 0.000 0.000 0.302 126 S C 0.826 175.474 174.600 0.081 0.000 1.127 126 S CA -0.216 58.020 58.200 0.060 0.000 0.905 126 S CB 2.414 65.675 63.200 0.101 0.000 1.151 126 S HN 0.358 nan 8.310 nan 0.000 0.510 127 G N -0.077 108.791 108.800 0.113 0.000 2.990 127 G HA2 0.644 4.604 3.960 0.000 0.000 0.208 127 G HA3 0.644 4.604 3.960 0.000 0.000 0.208 127 G C -0.872 174.125 174.900 0.162 0.000 1.334 127 G CA -0.611 44.551 45.100 0.104 0.000 1.024 127 G HN 0.495 nan 8.290 nan 0.000 0.574 128 I N 0.481 121.112 120.570 0.102 0.000 2.499 128 I HA 0.488 4.658 4.170 0.000 0.000 0.296 128 I C -0.247 175.938 176.117 0.113 0.000 0.992 128 I CA -0.625 60.688 61.300 0.022 0.000 1.297 128 I CB 0.571 38.555 38.000 -0.026 0.000 1.410 128 I HN 0.677 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758