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 3km2_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 2.929 117.486 114.554 0.006 0.000 2.806 2 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 2 T C -0.067 174.637 174.700 0.006 0.000 0.966 2 T CA -0.115 61.989 62.100 0.006 0.000 1.060 2 T CB 0.605 69.477 68.868 0.006 0.000 0.927 2 T HN 0.429 nan 8.240 nan 0.000 0.485 3 K N 3.561 123.966 120.400 0.007 0.000 2.164 3 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 3 K C -0.567 176.037 176.600 0.007 0.000 0.951 3 K CA -0.889 55.402 56.287 0.006 0.000 0.844 3 K CB 2.153 34.657 32.500 0.007 0.000 1.099 3 K HN 0.436 nan 8.250 nan 0.000 0.435 4 K N 0.468 120.871 120.400 0.005 0.000 2.426 4 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 4 K C -1.329 175.273 176.600 0.004 0.000 0.941 4 K CA -0.746 55.544 56.287 0.006 0.000 0.808 4 K CB 2.428 34.931 32.500 0.005 0.000 1.265 4 K HN 0.811 nan 8.250 nan 0.000 0.432 5 A N 1.124 123.947 122.820 0.006 0.000 2.594 5 A HA 0.819 5.139 4.320 -0.000 0.000 0.291 5 A C -1.760 175.829 177.584 0.008 0.000 1.105 5 A CA -0.695 51.344 52.037 0.003 0.000 0.694 5 A CB 1.946 20.945 19.000 -0.001 0.000 1.291 5 A HN 0.411 nan 8.150 nan 0.000 0.410 6 V N -0.715 119.203 119.914 0.006 0.000 3.114 6 V HA 0.910 5.029 4.120 -0.000 0.000 0.308 6 V C -0.895 175.204 176.094 0.009 0.000 1.168 6 V CA 0.142 62.449 62.300 0.010 0.000 1.015 6 V CB 2.084 33.911 31.823 0.007 0.000 1.050 6 V HN 2.241 nan 8.190 nan 0.000 0.433 7 A N 3.967 126.797 122.820 0.017 0.000 2.398 7 A HA 0.819 5.139 4.320 -0.000 0.000 0.301 7 A C -1.473 176.120 177.584 0.015 0.000 1.041 7 A CA -0.477 51.569 52.037 0.014 0.000 0.711 7 A CB 1.973 20.986 19.000 0.022 0.000 1.240 7 A HN 1.072 nan 8.150 nan 0.000 0.420 8 V N 3.451 123.368 119.914 0.005 0.000 2.347 8 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 8 V C -0.673 175.420 176.094 -0.001 0.000 1.021 8 V CA -0.410 61.891 62.300 0.002 0.000 0.847 8 V CB 0.947 32.769 31.823 -0.003 0.000 0.990 8 V HN 0.720 nan 8.190 nan 0.000 0.444 9 L N 6.738 127.963 121.223 0.003 0.000 2.290 9 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 9 L C 0.290 177.151 176.870 -0.014 0.000 1.078 9 L CA 0.538 55.377 54.840 -0.003 0.000 0.815 9 L CB 0.593 42.661 42.059 0.015 0.000 1.162 9 L HN 0.590 nan 8.230 nan 0.000 0.435 10 K N 1.433 121.820 120.400 -0.022 0.000 2.495 10 K HA 0.923 5.242 4.320 -0.000 0.000 0.268 10 K C -0.474 176.108 176.600 -0.029 0.000 1.008 10 K CA -1.007 55.266 56.287 -0.023 0.000 0.882 10 K CB 2.740 35.229 32.500 -0.018 0.000 1.443 10 K HN 0.679 nan 8.250 nan 0.000 0.447 11 G N 0.108 108.893 108.800 -0.025 0.000 2.489 11 G HA2 0.075 4.034 3.960 -0.000 0.000 0.305 11 G HA3 0.075 4.034 3.960 -0.000 0.000 0.305 11 G C -1.303 173.586 174.900 -0.017 0.000 1.311 11 G CA -0.709 44.375 45.100 -0.026 0.000 0.813 11 G HN 0.417 nan 8.290 nan 0.000 0.480 12 N N 1.268 119.960 118.700 -0.014 0.000 3.210 12 N HA 0.334 5.074 4.740 -0.000 0.000 0.314 12 N C 0.237 175.745 175.510 -0.003 0.000 1.291 12 N CA 0.746 53.792 53.050 -0.007 0.000 1.202 12 N CB -0.185 38.300 38.487 -0.003 0.000 1.475 12 N HN 0.838 nan 8.380 nan 0.000 0.554 13 S N -1.326 114.370 115.700 -0.007 0.000 2.715 13 S HA 0.267 4.736 4.470 -0.000 0.000 0.284 13 S C -0.281 174.313 174.600 -0.009 0.000 1.216 13 S CA -0.858 57.340 58.200 -0.004 0.000 0.970 13 S CB 0.778 63.978 63.200 -0.001 0.000 1.273 13 S HN 0.055 nan 8.310 nan 0.000 0.509 14 N N 0.388 119.082 118.700 -0.009 0.000 2.295 14 N HA 0.280 5.020 4.740 -0.000 0.000 0.221 14 N C -0.711 174.785 175.510 -0.023 0.000 1.129 14 N CA 0.160 53.202 53.050 -0.013 0.000 0.836 14 N CB 0.542 39.023 38.487 -0.010 0.000 1.040 14 N HN 0.420 nan 8.380 nan 0.000 0.494 15 V N 1.065 120.963 119.914 -0.028 0.000 2.364 15 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 15 V C 0.248 176.320 176.094 -0.037 0.000 1.036 15 V CA -0.339 61.935 62.300 -0.042 0.000 0.880 15 V CB 1.353 33.145 31.823 -0.052 0.000 0.991 15 V HN 0.077 nan 8.190 nan 0.000 0.460 16 E N 2.340 122.518 120.200 -0.038 0.000 2.369 16 E HA 0.846 5.196 4.350 -0.000 0.000 0.270 16 E C -0.081 176.499 176.600 -0.033 0.000 0.909 16 E CA -0.571 55.811 56.400 -0.030 0.000 0.775 16 E CB 2.658 32.343 29.700 -0.025 0.000 1.270 16 E HN 0.843 nan 8.360 nan 0.000 0.445 17 G N -0.157 108.629 108.800 -0.023 0.000 2.506 17 G HA2 0.495 4.455 3.960 -0.000 0.000 0.292 17 G HA3 0.495 4.455 3.960 -0.000 0.000 0.292 17 G C -1.723 173.171 174.900 -0.010 0.000 1.425 17 G CA -0.471 44.615 45.100 -0.024 0.000 0.788 17 G HN 0.329 nan 8.290 nan 0.000 0.490 18 V N -0.423 119.484 119.914 -0.011 0.000 2.709 18 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 18 V C -0.584 175.515 176.094 0.009 0.000 1.062 18 V CA -0.724 61.577 62.300 0.001 0.000 0.901 18 V CB 1.876 33.696 31.823 -0.006 0.000 1.003 18 V HN 0.731 nan 8.190 nan 0.000 0.425 19 V N 3.002 122.936 119.914 0.033 0.000 2.525 19 V HA 0.629 4.749 4.120 -0.000 0.000 0.299 19 V C 0.033 176.155 176.094 0.045 0.000 1.034 19 V CA -0.438 61.895 62.300 0.056 0.000 0.863 19 V CB 2.279 34.189 31.823 0.146 0.000 0.999 19 V HN 1.041 nan 8.190 nan 0.000 0.423 20 T N 3.260 117.834 114.554 0.033 0.000 2.855 20 T HA 0.878 5.228 4.350 -0.000 0.000 0.281 20 T C -0.946 173.774 174.700 0.034 0.000 1.007 20 T CA -0.656 61.460 62.100 0.027 0.000 1.009 20 T CB 1.619 70.495 68.868 0.014 0.000 0.983 20 T HN 0.225 nan 8.240 nan 0.000 0.455 21 L N 2.524 123.765 121.223 0.029 0.000 2.381 21 L HA 0.800 5.139 4.340 -0.000 0.000 0.268 21 L C 0.047 176.930 176.870 0.020 0.000 0.997 21 L CA -0.514 54.344 54.840 0.030 0.000 0.818 21 L CB 2.391 44.468 42.059 0.030 0.000 1.310 21 L HN 1.079 nan 8.230 nan 0.000 0.416 22 S N 1.643 117.356 115.700 0.021 0.000 2.536 22 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 22 S C -1.202 173.409 174.600 0.017 0.000 1.134 22 S CA -0.774 57.436 58.200 0.016 0.000 0.897 22 S CB 2.090 65.297 63.200 0.013 0.000 1.094 22 S HN 0.693 nan 8.310 nan 0.000 0.473 23 Q N 0.654 120.463 119.800 0.015 0.000 2.435 23 Q HA 0.591 4.931 4.340 -0.000 0.000 0.282 23 Q C -2.272 173.735 176.000 0.013 0.000 1.020 23 Q CA -0.841 54.972 55.803 0.016 0.000 0.820 23 Q CB 1.875 30.625 28.738 0.019 0.000 1.436 23 Q HN 0.664 nan 8.270 nan 0.000 0.395 24 D N 3.169 123.577 120.400 0.012 0.000 2.481 24 D HA 0.295 4.935 4.640 -0.000 0.000 0.246 24 D C -0.629 175.678 176.300 0.011 0.000 1.109 24 D CA -0.093 53.913 54.000 0.011 0.000 0.845 24 D CB 1.097 41.903 40.800 0.009 0.000 1.160 24 D HN 0.691 nan 8.370 nan 0.000 0.534 25 D N 1.677 122.084 120.400 0.011 0.000 3.496 25 D HA -0.257 4.383 4.640 -0.000 0.000 0.238 25 D C 0.577 176.885 176.300 0.014 0.000 1.707 25 D CA 0.450 54.458 54.000 0.012 0.000 1.150 25 D CB -0.652 40.154 40.800 0.010 0.000 0.759 25 D HN 0.583 nan 8.370 nan 0.000 0.936 26 D N 1.152 121.561 120.400 0.014 0.000 2.392 26 D HA 0.134 4.774 4.640 -0.000 0.000 0.228 26 D C 1.094 177.404 176.300 0.017 0.000 1.003 26 D CA 1.257 55.267 54.000 0.016 0.000 0.917 26 D CB -0.476 40.332 40.800 0.014 0.000 0.890 26 D HN 0.579 nan 8.370 nan 0.000 0.532 27 G N 0.275 109.084 108.800 0.015 0.000 2.855 27 G HA2 0.155 4.115 3.960 -0.000 0.000 0.248 27 G HA3 0.155 4.115 3.960 -0.000 0.000 0.248 27 G C -2.224 172.687 174.900 0.019 0.000 1.243 27 G CA -0.881 44.228 45.100 0.015 0.000 0.881 27 G HN 0.191 nan 8.290 nan 0.000 0.598 28 P HA 0.287 nan 4.420 nan 0.000 0.276 28 P C -0.184 177.131 177.300 0.026 0.000 1.252 28 P CA -0.210 62.904 63.100 0.023 0.000 0.802 28 P CB 0.896 32.609 31.700 0.021 0.000 1.035 29 T N 1.104 115.677 114.554 0.032 0.000 2.767 29 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 29 T C -0.140 174.582 174.700 0.036 0.000 0.973 29 T CA -0.248 61.872 62.100 0.034 0.000 0.996 29 T CB 0.087 68.978 68.868 0.039 0.000 0.927 29 T HN 0.213 nan 8.240 nan 0.000 0.456 30 T N 3.125 117.698 114.554 0.031 0.000 2.806 30 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 30 T C -0.156 174.567 174.700 0.039 0.000 0.966 30 T CA -0.507 61.611 62.100 0.031 0.000 1.060 30 T CB 0.804 69.684 68.868 0.021 0.000 0.927 30 T HN 0.313 nan 8.240 nan 0.000 0.485 31 V N 5.146 125.089 119.914 0.048 0.000 2.407 31 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 31 V C -0.307 175.809 176.094 0.036 0.000 1.018 31 V CA -1.062 61.277 62.300 0.065 0.000 0.842 31 V CB 1.361 33.258 31.823 0.123 0.000 0.996 31 V HN 0.801 nan 8.190 nan 0.000 0.426 32 N N 4.038 122.751 118.700 0.022 0.000 2.437 32 N HA 0.488 5.228 4.740 -0.000 0.000 0.259 32 N C -0.795 174.698 175.510 -0.029 0.000 0.983 32 N CA -0.230 52.814 53.050 -0.009 0.000 0.937 32 N CB 2.483 40.966 38.487 -0.007 0.000 1.122 32 N HN 0.365 nan 8.380 nan 0.000 0.499 33 V N 2.522 122.384 119.914 -0.088 0.000 2.459 33 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 33 V C 0.314 176.330 176.094 -0.130 0.000 1.029 33 V CA -0.737 61.470 62.300 -0.154 0.000 0.874 33 V CB 1.944 33.538 31.823 -0.381 0.000 0.985 33 V HN 0.570 nan 8.190 nan 0.000 0.438 34 R N 4.709 125.147 120.500 -0.103 0.000 2.500 34 R HA 0.664 5.004 4.340 -0.000 0.000 0.299 34 R C -1.848 174.401 176.300 -0.086 0.000 1.038 34 R CA -0.409 55.638 56.100 -0.089 0.000 0.903 34 R CB 1.235 31.501 30.300 -0.057 0.000 1.177 34 R HN 0.750 nan 8.270 nan 0.000 0.455 35 I N 3.313 123.819 120.570 -0.107 0.000 2.498 35 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 35 I C 0.113 176.176 176.117 -0.091 0.000 1.032 35 I CA -0.796 60.445 61.300 -0.098 0.000 1.073 35 I CB 2.496 40.419 38.000 -0.129 0.000 1.251 35 I HN 0.616 nan 8.210 nan 0.000 0.426 36 T N 0.556 115.067 114.554 -0.072 0.000 2.932 36 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 36 T C 0.702 175.364 174.700 -0.064 0.000 1.039 36 T CA 0.006 62.068 62.100 -0.062 0.000 1.024 36 T CB 1.854 70.696 68.868 -0.043 0.000 1.090 36 T HN 1.083 nan 8.240 nan 0.000 0.496 37 G N 0.597 109.364 108.800 -0.054 0.000 2.157 37 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.248 37 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.248 37 G C -0.040 174.826 174.900 -0.057 0.000 0.979 37 G CA 0.095 45.168 45.100 -0.045 0.000 0.650 37 G HN 0.886 nan 8.290 nan 0.000 0.529 38 L N 0.754 121.917 121.223 -0.100 0.000 2.453 38 L HA 0.624 4.964 4.340 -0.000 0.000 0.261 38 L C 1.316 178.179 176.870 -0.011 0.000 1.179 38 L CA -0.240 54.506 54.840 -0.157 0.000 0.813 38 L CB 0.858 42.685 42.059 -0.387 0.000 1.110 38 L HN 0.329 nan 8.230 nan 0.000 0.466 39 A N 2.852 125.740 122.820 0.114 0.000 2.440 39 A HA 0.459 4.779 4.320 -0.000 0.000 0.251 39 A C -2.275 175.446 177.584 0.227 0.000 1.089 39 A CA -1.226 50.911 52.037 0.167 0.000 0.779 39 A CB -0.386 18.720 19.000 0.176 0.000 1.022 39 A HN 0.408 nan 8.150 nan 0.000 0.492 40 P HA 0.412 nan 4.420 nan 0.000 0.266 40 P C 0.682 178.043 177.300 0.102 0.000 1.195 40 P CA 1.430 64.588 63.100 0.098 0.000 0.768 40 P CB 0.694 32.424 31.700 0.050 0.000 0.838 41 G N 0.840 109.697 108.800 0.095 0.000 2.298 41 G HA2 0.078 4.038 3.960 -0.000 0.000 0.309 41 G HA3 0.078 4.038 3.960 -0.000 0.000 0.309 41 G C -1.904 173.023 174.900 0.046 0.000 1.279 41 G CA -0.951 44.168 45.100 0.032 0.000 1.042 41 G HN 0.464 nan 8.290 nan 0.000 0.480 42 L N 1.509 122.699 121.223 -0.055 0.000 2.350 42 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 42 L C 0.337 177.091 176.870 -0.195 0.000 1.099 42 L CA -0.239 54.581 54.840 -0.033 0.000 0.808 42 L CB 1.224 43.272 42.059 -0.019 0.000 1.149 42 L HN 0.616 nan 8.230 nan 0.000 0.442 43 H N 1.206 120.302 119.070 0.043 0.000 2.771 43 H HA 0.368 4.924 4.556 -0.000 0.000 0.361 43 H C -0.167 175.214 175.328 0.088 0.000 1.108 43 H CA -0.762 55.329 56.048 0.071 0.000 1.201 43 H CB 1.957 31.756 29.762 0.062 0.000 1.681 43 H HN 0.728 nan 8.280 nan 0.000 0.534 44 G N 1.603 110.533 108.800 0.217 0.000 2.398 44 G HA2 0.257 4.217 3.960 -0.000 0.000 0.246 44 G HA3 0.257 4.217 3.960 -0.000 0.000 0.246 44 G C -1.049 173.876 174.900 0.042 0.000 1.289 44 G CA 0.034 45.183 45.100 0.081 0.000 0.869 44 G HN 0.376 nan 8.290 nan 0.000 0.543 45 F N 2.865 122.524 119.950 -0.486 0.000 2.659 45 F HA 0.508 5.035 4.527 -0.000 0.000 0.342 45 F C -0.530 175.017 175.800 -0.423 0.000 1.168 45 F CA -0.939 56.880 58.000 -0.303 0.000 1.003 45 F CB 1.105 40.038 39.000 -0.113 0.000 1.267 45 F HN 0.617 nan 8.300 nan 0.000 0.463 46 H N 4.294 123.210 119.070 -0.256 0.000 2.865 46 H HA 0.541 5.097 4.556 -0.000 0.000 0.372 46 H C -1.454 173.736 175.328 -0.230 0.000 1.173 46 H CA -1.174 54.712 56.048 -0.270 0.000 1.147 46 H CB 2.486 31.994 29.762 -0.424 0.000 1.805 46 H HN 0.652 nan 8.280 nan 0.000 0.553 47 L N 3.068 124.271 121.223 -0.032 0.000 2.255 47 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 47 L C -0.417 176.522 176.870 0.114 0.000 1.046 47 L CA -0.287 54.559 54.840 0.009 0.000 0.816 47 L CB -0.074 41.974 42.059 -0.019 0.000 1.197 47 L HN 0.639 nan 8.230 nan 0.000 0.427 48 H N 2.818 121.885 119.070 -0.005 0.000 2.499 48 H HA 0.084 4.640 4.556 -0.000 0.000 0.352 48 H C 0.110 175.400 175.328 -0.064 0.000 1.237 48 H CA -0.431 55.643 56.048 0.043 0.000 1.343 48 H CB 1.647 31.452 29.762 0.072 0.000 1.578 48 H HN 0.669 nan 8.280 nan 0.000 0.577 49 E N 0.559 120.742 120.200 -0.028 0.000 2.072 49 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 49 E C -0.491 175.798 176.600 -0.519 0.000 0.985 49 E CA 1.225 57.409 56.400 -0.359 0.000 0.801 49 E CB 0.327 29.571 29.700 -0.759 0.000 0.750 49 E HN 0.325 nan 8.360 nan 0.000 0.452 50 Y N -1.977 118.354 120.300 0.052 0.000 2.485 50 Y HA 0.465 5.016 4.550 0.000 0.000 0.345 50 Y C 0.844 176.740 175.900 -0.006 0.000 0.998 50 Y CA -0.866 57.241 58.100 0.012 0.000 1.059 50 Y CB 1.912 40.387 38.460 0.026 0.000 1.234 50 Y HN -0.133 nan 8.280 nan 0.000 0.461 51 G N 0.451 109.344 108.800 0.154 0.000 3.440 51 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.263 51 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.263 51 G C -0.459 174.474 174.900 0.054 0.000 1.236 51 G CA -0.106 45.032 45.100 0.063 0.000 0.927 51 G HN 0.479 nan 8.290 nan 0.000 0.530 52 D N 0.921 121.371 120.400 0.082 0.000 2.295 52 D HA 0.253 4.893 4.640 -0.000 0.000 0.248 52 D C 1.086 177.399 176.300 0.022 0.000 1.154 52 D CA -0.100 53.919 54.000 0.033 0.000 0.857 52 D CB 1.324 42.127 40.800 0.005 0.000 1.117 52 D HN 0.083 nan 8.370 nan 0.000 0.468 53 T N -0.612 113.944 114.554 0.003 0.000 3.182 53 T HA 0.047 4.397 4.350 -0.000 0.000 0.277 53 T C 1.593 176.288 174.700 -0.008 0.000 1.013 53 T CA 0.120 62.217 62.100 -0.005 0.000 0.900 53 T CB -0.067 68.793 68.868 -0.012 0.000 1.098 53 T HN 0.368 nan 8.240 nan 0.000 0.543 54 T N 1.220 115.768 114.554 -0.009 0.000 2.607 54 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 54 T C 1.122 175.817 174.700 -0.009 0.000 1.049 54 T CA 1.074 63.168 62.100 -0.011 0.000 1.162 54 T CB -0.598 68.261 68.868 -0.016 0.000 0.863 54 T HN 0.291 nan 8.240 nan 0.000 0.424 55 N N 2.285 120.981 118.700 -0.007 0.000 3.324 55 N HA 0.453 5.193 4.740 -0.000 0.000 0.302 55 N C 1.016 176.524 175.510 -0.003 0.000 1.360 55 N CA 0.642 53.690 53.050 -0.004 0.000 1.190 55 N CB 0.015 38.501 38.487 -0.001 0.000 1.462 55 N HN 0.805 nan 8.380 nan 0.000 0.532 56 G N 0.327 109.123 108.800 -0.007 0.000 2.552 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 56 G C 0.983 175.871 174.900 -0.020 0.000 1.234 56 G CA 0.110 45.203 45.100 -0.012 0.000 0.944 56 G HN 0.443 nan 8.290 nan 0.000 0.568 57 c N 0.848 119.430 118.600 -0.031 0.000 2.539 57 c HA 0.193 4.763 4.570 -0.000 0.000 0.268 57 c C 3.001 177.067 174.090 -0.041 0.000 1.395 57 c CA 1.395 57.688 56.329 -0.060 0.000 1.757 57 c CB -1.085 41.368 42.510 -0.096 0.000 1.851 57 c HN 0.541 nan 8.230 nan 0.000 0.545 58 M N 0.969 120.567 119.600 -0.003 0.000 2.319 58 M HA -0.046 4.433 4.480 -0.000 0.000 0.265 58 M C 2.053 178.384 176.300 0.053 0.000 1.068 58 M CA 1.277 56.595 55.300 0.030 0.000 1.118 58 M CB -1.258 31.361 32.600 0.031 0.000 1.395 58 M HN 0.323 nan 8.290 nan 0.000 0.435 59 S N -0.061 115.661 115.700 0.037 0.000 2.561 59 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 59 S C 1.747 176.415 174.600 0.114 0.000 0.977 59 S CA 1.177 59.408 58.200 0.051 0.000 0.926 59 S CB -0.797 62.414 63.200 0.018 0.000 0.769 59 S HN 0.641 nan 8.310 nan 0.000 0.533 60 T N -0.792 113.831 114.554 0.115 0.000 3.118 60 T HA 0.446 4.796 4.350 -0.000 0.000 0.260 60 T C 1.279 176.166 174.700 0.312 0.000 1.139 60 T CA 0.438 62.643 62.100 0.175 0.000 1.085 60 T CB -0.486 68.405 68.868 0.038 0.000 0.934 60 T HN 0.677 nan 8.240 nan 0.000 0.518 61 G N 1.257 110.241 108.800 0.308 0.000 2.568 61 G HA2 0.229 4.189 3.960 -0.000 0.000 0.222 61 G HA3 0.229 4.189 3.960 -0.000 0.000 0.222 61 G C 0.050 175.122 174.900 0.286 0.000 1.321 61 G CA -0.297 44.994 45.100 0.319 0.000 0.893 61 G HN 1.099 nan 8.290 nan 0.000 0.569 62 A N -1.167 121.716 122.820 0.104 0.000 2.336 62 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 62 A C 0.430 177.900 177.584 -0.189 0.000 1.266 62 A CA 0.218 52.212 52.037 -0.071 0.000 0.891 62 A CB 0.089 18.978 19.000 -0.185 0.000 1.366 62 A HN 1.057 nan 8.150 nan 0.000 0.507 63 H N -0.845 117.940 119.070 -0.475 0.000 2.928 63 H HA 0.110 4.666 4.556 -0.000 0.000 0.338 63 H C -0.504 174.649 175.328 -0.291 0.000 1.047 63 H CA -0.286 55.478 56.048 -0.473 0.000 1.435 63 H CB 0.293 29.839 29.762 -0.360 0.000 1.428 63 H HN 0.479 nan 8.280 nan 0.000 0.590 64 F N 3.598 123.452 119.950 -0.159 0.000 2.569 64 F HA -0.087 4.440 4.527 -0.000 0.000 0.395 64 F C 0.279 176.003 175.800 -0.127 0.000 1.028 64 F CA -0.156 57.753 58.000 -0.151 0.000 1.158 64 F CB -0.120 38.823 39.000 -0.096 0.000 1.023 64 F HN 0.503 nan 8.300 nan 0.000 0.547 65 N N 7.728 126.110 118.700 -0.529 0.000 2.703 65 N HA 0.344 5.084 4.740 -0.000 0.000 0.283 65 N C -2.237 173.017 175.510 -0.426 0.000 1.851 65 N CA -1.657 51.126 53.050 -0.445 0.000 0.826 65 N CB 0.563 38.835 38.487 -0.358 0.000 1.239 65 N HN 0.182 nan 8.380 nan 0.000 0.495 66 P HA 0.031 nan 4.420 nan 0.000 0.220 66 P C 0.297 177.479 177.300 -0.196 0.000 1.148 66 P CA 0.996 63.866 63.100 -0.382 0.000 0.803 66 P CB 0.367 31.819 31.700 -0.414 0.000 0.782 67 N N -0.457 118.140 118.700 -0.172 0.000 2.270 67 N HA 0.048 4.788 4.740 -0.000 0.000 0.198 67 N C -0.175 175.302 175.510 -0.056 0.000 1.117 67 N CA 0.031 53.027 53.050 -0.091 0.000 0.845 67 N CB -0.181 38.262 38.487 -0.074 0.000 0.980 67 N HN 0.136 nan 8.380 nan 0.000 0.486 68 K N 0.816 121.179 120.400 -0.063 0.000 3.278 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 68 K C -0.339 176.267 176.600 0.009 0.000 0.955 68 K CA 0.542 56.813 56.287 -0.028 0.000 0.723 68 K CB -1.581 30.901 32.500 -0.030 0.000 1.382 68 K HN 0.299 nan 8.250 nan 0.000 0.461 69 L N -0.797 120.457 121.223 0.052 0.000 2.391 69 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 69 L C 1.292 178.211 176.870 0.083 0.000 1.035 69 L CA -1.029 53.835 54.840 0.039 0.000 0.877 69 L CB 1.127 43.180 42.059 -0.011 0.000 1.504 69 L HN 0.254 nan 8.230 nan 0.000 0.503 70 T N -3.889 110.638 114.554 -0.045 0.000 2.936 70 T HA 0.293 4.642 4.350 -0.000 0.000 0.282 70 T C -0.334 174.073 174.700 -0.489 0.000 1.003 70 T CA -0.561 61.474 62.100 -0.108 0.000 1.005 70 T CB 1.096 69.935 68.868 -0.048 0.000 1.097 70 T HN 0.485 nan 8.240 nan 0.000 0.532 71 H N -0.758 117.964 119.070 -0.580 0.000 2.815 71 H HA 0.535 5.091 4.556 -0.000 0.000 0.350 71 H C 0.453 175.602 175.328 -0.297 0.000 1.080 71 H CA 1.485 57.174 56.048 -0.597 0.000 1.433 71 H CB -0.091 29.529 29.762 -0.236 0.000 1.432 71 H HN 1.055 nan 8.280 nan 0.000 0.592 72 G N 1.594 109.925 108.800 -0.782 0.000 2.721 72 G HA2 0.592 4.552 3.960 -0.000 0.000 0.296 72 G HA3 0.592 4.552 3.960 -0.000 0.000 0.296 72 G C -1.341 173.283 174.900 -0.460 0.000 1.383 72 G CA -0.403 44.418 45.100 -0.465 0.000 0.788 72 G HN 0.871 nan 8.290 nan 0.000 0.500 73 A N -0.315 122.374 122.820 -0.218 0.000 2.271 73 A HA 0.747 5.067 4.320 -0.000 0.000 0.288 73 A C -1.288 176.243 177.584 -0.087 0.000 1.094 73 A CA -1.109 50.857 52.037 -0.119 0.000 0.828 73 A CB 0.718 19.686 19.000 -0.054 0.000 1.091 73 A HN 0.323 nan 8.150 nan 0.000 0.493 74 P HA -0.078 nan 4.420 nan 0.000 0.218 74 P C 1.314 178.604 177.300 -0.018 0.000 1.148 74 P CA 1.875 64.968 63.100 -0.012 0.000 0.822 74 P CB 0.148 31.862 31.700 0.022 0.000 0.784 75 G N -1.609 107.180 108.800 -0.019 0.000 2.880 75 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.209 75 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.209 75 G C 0.249 175.133 174.900 -0.027 0.000 1.157 75 G CA -0.027 45.063 45.100 -0.017 0.000 0.779 75 G HN 0.185 nan 8.290 nan 0.000 0.539 76 D N -0.233 120.140 120.400 -0.045 0.000 2.371 76 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 76 D C 1.219 177.488 176.300 -0.050 0.000 1.218 76 D CA -0.245 53.723 54.000 -0.053 0.000 0.945 76 D CB 1.123 41.876 40.800 -0.079 0.000 1.137 76 D HN -0.037 nan 8.370 nan 0.000 0.464 77 E N -0.086 120.086 120.200 -0.047 0.000 2.102 77 E HA 0.132 4.482 4.350 -0.000 0.000 0.190 77 E C 0.159 176.728 176.600 -0.053 0.000 0.971 77 E CA 0.507 56.882 56.400 -0.041 0.000 0.821 77 E CB 0.150 29.831 29.700 -0.033 0.000 0.777 77 E HN 0.396 nan 8.360 nan 0.000 0.460 78 I N 2.836 123.366 120.570 -0.066 0.000 2.291 78 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 78 I C -0.459 175.577 176.117 -0.136 0.000 1.050 78 I CA -0.261 60.989 61.300 -0.083 0.000 1.245 78 I CB 0.309 38.265 38.000 -0.073 0.000 1.405 78 I HN 0.028 nan 8.210 nan 0.000 0.478 79 R N 2.933 123.345 120.500 -0.147 0.000 2.664 79 R HA 0.431 4.771 4.340 -0.000 0.000 0.266 79 R C -1.265 174.950 176.300 -0.141 0.000 1.046 79 R CA -1.070 54.895 56.100 -0.225 0.000 0.885 79 R CB 0.854 31.049 30.300 -0.175 0.000 1.254 79 R HN 0.392 nan 8.270 nan 0.000 0.465 80 H N 0.505 119.533 119.070 -0.071 0.000 2.897 80 H HA 0.155 4.711 4.556 -0.000 0.000 0.347 80 H C 1.225 176.509 175.328 -0.075 0.000 1.068 80 H CA 0.216 56.223 56.048 -0.067 0.000 1.426 80 H CB 1.399 31.166 29.762 0.010 0.000 1.410 80 H HN 0.828 nan 8.280 nan 0.000 0.597 81 A N 3.303 126.123 122.820 -0.000 0.000 2.032 81 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 81 A C 2.359 180.012 177.584 0.115 0.000 1.165 81 A CA 1.756 53.792 52.037 -0.001 0.000 0.645 81 A CB -0.773 18.142 19.000 -0.142 0.000 0.807 81 A HN 0.885 nan 8.150 nan 0.000 0.453 82 G N -0.877 108.012 108.800 0.148 0.000 3.141 82 G HA2 0.232 4.192 3.960 -0.000 0.000 0.218 82 G HA3 0.232 4.192 3.960 -0.000 0.000 0.218 82 G C -0.506 174.440 174.900 0.076 0.000 1.170 82 G CA -0.033 45.151 45.100 0.140 0.000 0.769 82 G HN 0.335 nan 8.290 nan 0.000 0.546 83 D N 1.015 121.466 120.400 0.085 0.000 2.402 83 D HA 0.208 4.848 4.640 -0.000 0.000 0.235 83 D C 1.270 177.634 176.300 0.106 0.000 1.226 83 D CA -0.074 53.980 54.000 0.090 0.000 0.918 83 D CB 1.360 42.119 40.800 -0.067 0.000 1.043 83 D HN 0.116 nan 8.370 nan 0.000 0.506 84 L N 1.122 122.443 121.223 0.162 0.000 2.607 84 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 84 L C 1.523 178.492 176.870 0.165 0.000 1.123 84 L CA -0.006 54.925 54.840 0.152 0.000 0.890 84 L CB -0.199 41.973 42.059 0.189 0.000 1.103 84 L HN 0.566 nan 8.230 nan 0.000 0.468 85 G N 0.783 109.688 108.800 0.175 0.000 2.503 85 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 85 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 85 G C -0.364 174.617 174.900 0.135 0.000 1.179 85 G CA -0.499 44.688 45.100 0.146 0.000 0.944 85 G HN 0.217 nan 8.290 nan 0.000 0.580 86 N N -0.136 118.628 118.700 0.107 0.000 2.404 86 N HA 0.683 5.423 4.740 -0.000 0.000 0.297 86 N C -1.087 174.461 175.510 0.064 0.000 1.163 86 N CA -0.407 52.700 53.050 0.095 0.000 0.864 86 N CB 1.934 40.467 38.487 0.077 0.000 1.247 86 N HN 0.388 nan 8.380 nan 0.000 0.510 87 I N 1.150 121.754 120.570 0.057 0.000 2.474 87 I HA 0.277 4.446 4.170 -0.000 0.000 0.294 87 I C -0.512 175.626 176.117 0.036 0.000 1.005 87 I CA -0.906 60.379 61.300 -0.026 0.000 1.113 87 I CB 1.801 39.710 38.000 -0.151 0.000 1.289 87 I HN 0.146 nan 8.210 nan 0.000 0.436 88 V N 6.210 126.127 119.914 0.005 0.000 2.394 88 V HA 0.721 4.841 4.120 -0.000 0.000 0.282 88 V C 0.309 176.420 176.094 0.029 0.000 1.031 88 V CA -0.820 61.502 62.300 0.037 0.000 0.881 88 V CB 1.142 32.975 31.823 0.017 0.000 0.982 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 A N 4.695 127.565 122.820 0.083 0.000 2.274 89 A HA 0.653 4.973 4.320 -0.000 0.000 0.309 89 A C 0.361 177.966 177.584 0.035 0.000 1.226 89 A CA -0.675 51.387 52.037 0.042 0.000 0.853 89 A CB 0.223 19.259 19.000 0.061 0.000 1.146 89 A HN 0.981 nan 8.150 nan 0.000 0.518 90 N N 2.160 120.865 118.700 0.008 0.000 2.290 90 N HA 0.322 5.061 4.740 -0.000 0.000 0.269 90 N C 1.057 176.573 175.510 0.011 0.000 1.295 90 N CA 0.207 53.261 53.050 0.007 0.000 0.932 90 N CB 0.180 38.665 38.487 -0.004 0.000 1.128 90 N HN 0.500 nan 8.380 nan 0.000 0.532 91 A N -1.352 121.473 122.820 0.008 0.000 2.125 91 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 91 A C 1.047 178.635 177.584 0.007 0.000 1.156 91 A CA 1.323 53.366 52.037 0.010 0.000 0.671 91 A CB -0.547 18.457 19.000 0.007 0.000 0.794 91 A HN 0.691 nan 8.150 nan 0.000 0.459 92 D N -1.438 118.963 120.400 0.001 0.000 2.349 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.214 92 D C 1.243 177.539 176.300 -0.007 0.000 1.063 92 D CA 1.010 55.008 54.000 -0.003 0.000 0.847 92 D CB 0.277 41.072 40.800 -0.008 0.000 0.933 92 D HN 0.553 nan 8.370 nan 0.000 0.513 93 G N 0.645 109.442 108.800 -0.005 0.000 2.132 93 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 93 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 93 G C 0.130 175.007 174.900 -0.039 0.000 1.000 93 G CA 0.068 45.160 45.100 -0.014 0.000 0.693 93 G HN 0.240 nan 8.290 nan 0.000 0.515 94 V N 0.277 120.169 119.914 -0.035 0.000 2.495 94 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 94 V C 0.429 176.490 176.094 -0.056 0.000 1.031 94 V CA -0.227 62.043 62.300 -0.050 0.000 0.871 94 V CB 1.825 33.625 31.823 -0.039 0.000 0.988 94 V HN 1.246 nan 8.190 nan 0.000 0.432 95 A N 4.134 126.904 122.820 -0.084 0.000 2.285 95 A HA 0.745 5.065 4.320 -0.000 0.000 0.310 95 A C -0.384 177.134 177.584 -0.109 0.000 1.266 95 A CA -0.492 51.488 52.037 -0.095 0.000 0.832 95 A CB 0.528 19.450 19.000 -0.129 0.000 1.163 95 A HN 0.829 nan 8.150 nan 0.000 0.499 96 E N 0.835 120.984 120.200 -0.085 0.000 2.187 96 E HA 0.596 4.945 4.350 -0.000 0.000 0.268 96 E C -1.180 175.371 176.600 -0.083 0.000 0.896 96 E CA -0.574 55.775 56.400 -0.084 0.000 0.766 96 E CB 2.375 32.040 29.700 -0.058 0.000 1.142 96 E HN 0.847 nan 8.360 nan 0.000 0.408 97 V N 0.952 120.808 119.914 -0.096 0.000 3.174 97 V HA 0.435 4.554 4.120 -0.000 0.000 0.280 97 V C -1.620 174.431 176.094 -0.073 0.000 1.554 97 V CA -0.486 61.767 62.300 -0.079 0.000 1.016 97 V CB 2.148 33.918 31.823 -0.089 0.000 1.197 97 V HN 0.597 nan 8.190 nan 0.000 0.453 98 T N 6.327 120.856 114.554 -0.042 0.000 2.779 98 T HA 0.765 5.115 4.350 -0.000 0.000 0.280 98 T C -0.422 174.274 174.700 -0.007 0.000 0.987 98 T CA -0.305 61.781 62.100 -0.022 0.000 0.966 98 T CB 0.999 69.860 68.868 -0.012 0.000 0.933 98 T HN 0.712 nan 8.240 nan 0.000 0.442 99 L N 2.450 123.681 121.223 0.013 0.000 2.319 99 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 99 L C -0.657 176.237 176.870 0.040 0.000 1.011 99 L CA -1.288 53.573 54.840 0.034 0.000 0.818 99 L CB 1.839 43.940 42.059 0.070 0.000 1.316 99 L HN 0.276 nan 8.230 nan 0.000 0.432 100 V N 0.232 120.169 119.914 0.039 0.000 2.656 100 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 100 V C -1.314 174.805 176.094 0.042 0.000 1.051 100 V CA -0.388 61.934 62.300 0.037 0.000 0.893 100 V CB 2.207 34.045 31.823 0.025 0.000 0.999 100 V HN 0.783 nan 8.190 nan 0.000 0.426 101 D N 1.736 122.163 120.400 0.044 0.000 2.661 101 D HA 0.426 5.066 4.640 -0.000 0.000 0.228 101 D C 0.323 176.647 176.300 0.040 0.000 1.210 101 D CA -0.458 53.569 54.000 0.045 0.000 0.826 101 D CB 1.932 42.768 40.800 0.060 0.000 1.542 101 D HN 0.317 nan 8.370 nan 0.000 0.447 102 N N 0.290 119.011 118.700 0.035 0.000 2.409 102 N HA 0.005 4.745 4.740 -0.000 0.000 0.174 102 N C 0.447 175.982 175.510 0.041 0.000 1.037 102 N CA 0.683 53.752 53.050 0.032 0.000 0.898 102 N CB 0.354 38.853 38.487 0.021 0.000 1.010 102 N HN 0.488 nan 8.380 nan 0.000 0.445 103 Q N 0.411 120.241 119.800 0.051 0.000 2.247 103 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 103 Q C 0.207 176.280 176.000 0.122 0.000 0.872 103 Q CA 0.079 55.920 55.803 0.064 0.000 0.951 103 Q CB 0.596 29.358 28.738 0.040 0.000 1.099 103 Q HN 0.399 nan 8.270 nan 0.000 0.501 104 I N -2.296 118.340 120.570 0.109 0.000 2.778 104 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 104 I C -2.826 173.335 176.117 0.074 0.000 1.236 104 I CA -2.560 58.812 61.300 0.120 0.000 1.089 104 I CB 0.497 38.553 38.000 0.095 0.000 1.601 104 I HN -0.277 nan 8.210 nan 0.000 0.573 105 P HA 0.184 nan 4.420 nan 0.000 0.271 105 P C 0.421 177.737 177.300 0.026 0.000 1.233 105 P CA -0.154 62.975 63.100 0.049 0.000 0.789 105 P CB 1.067 32.800 31.700 0.055 0.000 0.951 106 L N -0.921 120.313 121.223 0.018 0.000 2.640 106 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 106 L C 0.579 177.453 176.870 0.006 0.000 1.123 106 L CA 0.298 55.141 54.840 0.005 0.000 0.900 106 L CB -0.318 41.744 42.059 0.005 0.000 1.146 106 L HN 0.481 nan 8.230 nan 0.000 0.484 107 T N -2.945 111.618 114.554 0.015 0.000 2.812 107 T HA 0.770 5.120 4.350 -0.000 0.000 0.294 107 T C 0.133 174.848 174.700 0.025 0.000 1.159 107 T CA -0.254 61.855 62.100 0.016 0.000 1.008 107 T CB 2.265 71.142 68.868 0.015 0.000 1.289 107 T HN 0.192 nan 8.240 nan 0.000 0.514 108 G N 1.064 109.879 108.800 0.025 0.000 2.760 108 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.246 108 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.246 108 G C -2.184 172.741 174.900 0.042 0.000 1.359 108 G CA -0.243 44.876 45.100 0.031 0.000 0.861 108 G HN 0.750 nan 8.290 nan 0.000 0.541 109 P HA 0.016 nan 4.420 nan 0.000 0.218 109 P C 1.173 178.534 177.300 0.102 0.000 1.149 109 P CA 1.357 64.494 63.100 0.062 0.000 0.817 109 P CB 0.001 31.732 31.700 0.051 0.000 0.785 110 N N -1.039 117.733 118.700 0.121 0.000 2.295 110 N HA 0.038 4.778 4.740 -0.000 0.000 0.221 110 N C 0.061 175.686 175.510 0.193 0.000 1.129 110 N CA 0.111 53.300 53.050 0.232 0.000 0.836 110 N CB -0.518 38.089 38.487 0.200 0.000 1.040 110 N HN 0.009 nan 8.380 nan 0.000 0.494 111 S N 0.225 115.969 115.700 0.074 0.000 2.558 111 S HA 0.040 4.510 4.470 -0.000 0.000 0.288 111 S C 1.313 175.840 174.600 -0.121 0.000 1.318 111 S CA -0.339 57.860 58.200 -0.002 0.000 1.056 111 S CB 0.562 63.759 63.200 -0.006 0.000 0.853 111 S HN 0.196 nan 8.310 nan 0.000 0.505 112 V N 3.337 123.162 119.914 -0.148 0.000 3.483 112 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 112 V C 0.219 176.210 176.094 -0.172 0.000 1.389 112 V CA -0.351 61.783 62.300 -0.277 0.000 1.101 112 V CB -0.084 31.593 31.823 -0.243 0.000 0.971 112 V HN 0.553 nan 8.190 nan 0.000 0.434 113 V N 2.891 122.743 119.914 -0.104 0.000 2.529 113 V HA 0.569 4.689 4.120 -0.000 0.000 0.292 113 V C 1.648 177.699 176.094 -0.070 0.000 1.028 113 V CA 1.335 63.595 62.300 -0.066 0.000 1.074 113 V CB -0.173 31.628 31.823 -0.037 0.000 0.958 113 V HN 0.945 nan 8.190 nan 0.000 0.481 114 G N 4.363 113.129 108.800 -0.057 0.000 2.157 114 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 114 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 114 G C 0.324 175.195 174.900 -0.049 0.000 0.982 114 G CA 0.162 45.239 45.100 -0.040 0.000 0.650 114 G HN 0.612 nan 8.290 nan 0.000 0.527 115 R N -0.101 120.338 120.500 -0.101 0.000 2.730 115 R HA 0.859 5.198 4.340 -0.000 0.000 0.228 115 R C 0.173 176.428 176.300 -0.074 0.000 1.312 115 R CA -0.108 55.920 56.100 -0.121 0.000 1.093 115 R CB 0.914 31.040 30.300 -0.290 0.000 1.583 115 R HN 0.605 nan 8.270 nan 0.000 0.535 116 A N 0.715 123.502 122.820 -0.056 0.000 2.380 116 A HA 0.650 4.970 4.320 -0.000 0.000 0.315 116 A C -1.029 176.520 177.584 -0.058 0.000 1.101 116 A CA -0.715 51.297 52.037 -0.042 0.000 0.771 116 A CB 1.143 20.125 19.000 -0.030 0.000 1.287 116 A HN 0.453 nan 8.150 nan 0.000 0.436 117 L N 1.417 122.587 121.223 -0.088 0.000 2.322 117 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 117 L C -1.048 175.716 176.870 -0.177 0.000 1.014 117 L CA -0.823 53.921 54.840 -0.161 0.000 0.815 117 L CB 1.961 43.938 42.059 -0.137 0.000 1.247 117 L HN 0.454 nan 8.230 nan 0.000 0.421 118 V N 3.731 123.493 119.914 -0.253 0.000 2.588 118 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 118 V C -0.443 175.513 176.094 -0.230 0.000 1.042 118 V CA -0.749 61.368 62.300 -0.305 0.000 0.877 118 V CB 2.478 33.932 31.823 -0.616 0.000 0.996 118 V HN 0.442 nan 8.190 nan 0.000 0.425 119 V N 4.996 124.843 119.914 -0.111 0.000 2.427 119 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 119 V C -0.212 175.836 176.094 -0.078 0.000 1.034 119 V CA -0.143 62.190 62.300 0.055 0.000 0.893 119 V CB 1.147 33.053 31.823 0.138 0.000 0.982 119 V HN 0.906 nan 8.190 nan 0.000 0.452 120 H N 3.868 123.031 119.070 0.156 0.000 2.523 120 H HA 0.316 4.872 4.556 -0.000 0.000 0.345 120 H C 0.604 176.082 175.328 0.249 0.000 1.261 120 H CA 0.026 56.181 56.048 0.178 0.000 1.343 120 H CB 1.850 31.735 29.762 0.205 0.000 1.650 120 H HN 0.818 nan 8.280 nan 0.000 0.591 121 E N 0.809 121.213 120.200 0.342 0.000 2.170 121 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 121 E C -0.195 176.499 176.600 0.157 0.000 0.981 121 E CA 0.435 56.996 56.400 0.268 0.000 0.830 121 E CB 0.418 30.218 29.700 0.168 0.000 0.775 121 E HN 0.358 nan 8.360 nan 0.000 0.470 122 L N 0.730 122.012 121.223 0.098 0.000 2.256 122 L HA 0.378 4.718 4.340 -0.000 0.000 0.261 122 L C 0.164 177.011 176.870 -0.038 0.000 1.022 122 L CA -1.108 53.714 54.840 -0.031 0.000 0.828 122 L CB 1.385 43.441 42.059 -0.006 0.000 1.374 122 L HN -0.021 nan 8.230 nan 0.000 0.436 123 E N 0.994 121.152 120.200 -0.071 0.000 2.384 123 E HA -0.054 4.296 4.350 -0.000 0.000 0.266 123 E C -1.007 175.613 176.600 0.034 0.000 1.012 123 E CA -0.452 55.932 56.400 -0.027 0.000 0.901 123 E CB 0.834 30.515 29.700 -0.031 0.000 0.967 123 E HN 0.435 nan 8.360 nan 0.000 0.435 124 D N 3.050 123.505 120.400 0.091 0.000 2.348 124 D HA -0.040 4.600 4.640 -0.000 0.000 0.253 124 D C 0.124 176.502 176.300 0.131 0.000 1.161 124 D CA -0.350 53.746 54.000 0.160 0.000 0.876 124 D CB 1.024 42.009 40.800 0.307 0.000 1.160 124 D HN 0.501 nan 8.370 nan 0.000 0.459 125 D N 3.060 123.529 120.400 0.115 0.000 2.328 125 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 125 D C 1.012 177.382 176.300 0.117 0.000 1.072 125 D CA -0.275 53.779 54.000 0.090 0.000 0.850 125 D CB -0.232 40.600 40.800 0.053 0.000 0.922 125 D HN 0.286 nan 8.370 nan 0.000 0.516 126 L N -0.843 120.493 121.223 0.189 0.000 4.625 126 L HA -0.173 4.167 4.340 -0.000 0.000 0.428 126 L C 1.688 178.580 176.870 0.035 0.000 1.129 126 L CA 1.043 55.930 54.840 0.078 0.000 0.978 126 L CB -1.885 40.192 42.059 0.029 0.000 2.043 126 L HN 0.496 nan 8.230 nan 0.000 0.847 127 G N -2.257 106.641 108.800 0.162 0.000 2.284 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G C 0.789 175.721 174.900 0.054 0.000 1.021 127 G CA 0.188 45.349 45.100 0.102 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.675 122.100 120.400 0.041 0.000 2.551 128 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 128 K C 1.776 178.399 176.600 0.038 0.000 1.033 128 K CA 0.645 56.949 56.287 0.029 0.000 1.187 128 K CB 0.277 32.787 32.500 0.018 0.000 0.900 128 K HN 0.497 nan 8.250 nan 0.000 0.499 129 G N 0.693 109.525 108.800 0.054 0.000 3.088 129 G HA2 0.102 4.062 3.960 -0.000 0.000 0.217 129 G HA3 0.102 4.062 3.960 -0.000 0.000 0.217 129 G C 0.901 175.846 174.900 0.075 0.000 1.159 129 G CA 0.066 45.204 45.100 0.063 0.000 0.760 129 G HN 0.366 nan 8.290 nan 0.000 0.550 130 G N 0.195 109.033 108.800 0.063 0.000 2.421 130 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.300 130 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.300 130 G C 0.028 174.977 174.900 0.081 0.000 0.974 130 G CA 0.995 46.127 45.100 0.054 0.000 1.062 130 G HN 0.898 nan 8.290 nan 0.000 0.514 131 H N -1.913 117.155 119.070 -0.002 0.000 2.710 131 H HA 0.535 5.091 4.556 -0.000 0.000 0.361 131 H C 1.270 176.591 175.328 -0.012 0.000 1.175 131 H CA -0.249 55.794 56.048 -0.007 0.000 1.206 131 H CB 1.217 30.975 29.762 -0.008 0.000 1.750 131 H HN 0.096 nan 8.280 nan 0.000 0.553 132 E N 1.966 122.374 120.200 0.346 0.000 2.153 132 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 132 E C 1.106 177.808 176.600 0.169 0.000 0.988 132 E CA 1.146 57.672 56.400 0.211 0.000 0.811 132 E CB 0.110 29.894 29.700 0.140 0.000 0.746 132 E HN 0.678 nan 8.360 nan 0.000 0.466 133 L N 0.133 121.464 121.223 0.181 0.000 2.418 133 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 133 L C 2.417 179.216 176.870 -0.118 0.000 1.125 133 L CA 0.065 54.855 54.840 -0.084 0.000 0.835 133 L CB 0.023 41.913 42.059 -0.282 0.000 0.953 133 L HN 0.059 nan 8.230 nan 0.000 0.454 134 S N 0.317 115.997 115.700 -0.034 0.000 2.402 134 S HA -0.125 4.344 4.470 -0.000 0.000 0.233 134 S C 1.744 176.353 174.600 0.015 0.000 1.030 134 S CA 1.283 59.479 58.200 -0.007 0.000 1.003 134 S CB -0.115 63.123 63.200 0.062 0.000 0.813 134 S HN 0.367 nan 8.310 nan 0.000 0.477 135 L N 0.687 121.917 121.223 0.012 0.000 2.607 135 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 135 L C 2.138 179.029 176.870 0.035 0.000 1.123 135 L CA 0.776 55.636 54.840 0.032 0.000 0.890 135 L CB -0.198 41.874 42.059 0.022 0.000 1.103 135 L HN 0.456 nan 8.230 nan 0.000 0.468 136 T N -6.087 108.439 114.554 -0.047 0.000 3.182 136 T HA -0.043 4.306 4.350 -0.000 0.000 0.244 136 T C 1.573 176.065 174.700 -0.347 0.000 0.981 136 T CA 0.789 62.840 62.100 -0.083 0.000 1.182 136 T CB -0.075 68.729 68.868 -0.108 0.000 1.043 136 T HN 0.123 nan 8.240 nan 0.000 0.424 137 T N -1.705 112.571 114.554 -0.462 0.000 3.010 137 T HA 0.483 4.833 4.350 -0.000 0.000 0.257 137 T C 1.859 176.139 174.700 -0.700 0.000 1.020 137 T CA 0.898 62.613 62.100 -0.642 0.000 0.938 137 T CB -0.126 68.503 68.868 -0.398 0.000 1.049 137 T HN 1.239 nan 8.240 nan 0.000 0.522 138 G N 2.566 110.941 108.800 -0.708 0.000 2.168 138 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.263 138 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.263 138 G C 0.286 175.064 174.900 -0.202 0.000 0.977 138 G CA 0.489 45.350 45.100 -0.399 0.000 0.659 138 G HN 1.034 nan 8.290 nan 0.000 0.533 139 N N -1.780 116.761 118.700 -0.265 0.000 2.738 139 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 139 N C 1.258 176.682 175.510 -0.143 0.000 1.047 139 N CA 0.871 53.771 53.050 -0.251 0.000 0.707 139 N CB -1.107 37.176 38.487 -0.340 0.000 0.937 139 N HN 1.492 nan 8.380 nan 0.000 0.545 140 A N 0.530 123.271 122.820 -0.132 0.000 2.251 140 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 140 A C 1.462 179.060 177.584 0.022 0.000 1.187 140 A CA 1.484 53.490 52.037 -0.053 0.000 0.823 140 A CB -0.181 18.760 19.000 -0.099 0.000 0.846 140 A HN 1.253 nan 8.150 nan 0.000 0.486 141 G N -1.330 107.473 108.800 0.005 0.000 2.642 141 G HA2 0.191 4.150 3.960 -0.000 0.000 0.231 141 G HA3 0.191 4.150 3.960 -0.000 0.000 0.231 141 G C 0.600 175.603 174.900 0.173 0.000 1.338 141 G CA -0.290 44.852 45.100 0.069 0.000 0.883 141 G HN 1.440 nan 8.290 nan 0.000 0.570 142 G N -0.713 108.180 108.800 0.155 0.000 2.716 142 G HA2 0.484 4.444 3.960 -0.000 0.000 0.251 142 G HA3 0.484 4.444 3.960 -0.000 0.000 0.251 142 G C 0.219 175.243 174.900 0.206 0.000 1.224 142 G CA 0.052 45.248 45.100 0.161 0.000 0.891 142 G HN 0.760 nan 8.290 nan 0.000 0.561 143 R N 0.251 120.807 120.500 0.094 0.000 2.229 143 R HA 0.313 4.653 4.340 -0.000 0.000 0.332 143 R C 0.978 177.254 176.300 -0.041 0.000 0.989 143 R CA -0.532 55.541 56.100 -0.045 0.000 0.842 143 R CB 1.442 31.673 30.300 -0.115 0.000 1.119 143 R HN 0.387 nan 8.270 nan 0.000 0.456 144 L N 1.462 122.658 121.223 -0.046 0.000 2.162 144 L HA 0.218 4.558 4.340 -0.000 0.000 0.205 144 L C 0.688 177.531 176.870 -0.046 0.000 1.086 144 L CA 0.651 55.477 54.840 -0.023 0.000 0.778 144 L CB 0.144 42.200 42.059 -0.004 0.000 0.928 144 L HN 0.672 nan 8.230 nan 0.000 0.446 145 A N -1.343 121.431 122.820 -0.076 0.000 2.599 145 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 145 A C -1.239 176.290 177.584 -0.092 0.000 1.055 145 A CA -0.620 51.377 52.037 -0.066 0.000 0.683 145 A CB 0.944 19.919 19.000 -0.043 0.000 1.278 145 A HN 0.209 nan 8.150 nan 0.000 0.412 146 c N -0.774 117.779 118.600 -0.078 0.000 3.318 146 c HA 1.064 5.634 4.570 -0.000 0.000 0.322 146 c C 0.122 174.180 174.090 -0.052 0.000 1.398 146 c CA -0.170 56.105 56.329 -0.090 0.000 1.339 146 c CB 1.237 43.664 42.510 -0.139 0.000 1.668 146 c HN 2.428 nan 8.230 nan 0.000 0.462 147 G N -0.062 108.710 108.800 -0.046 0.000 2.720 147 G HA2 0.619 4.578 3.960 -0.000 0.000 0.295 147 G HA3 0.619 4.578 3.960 -0.000 0.000 0.295 147 G C -1.424 173.459 174.900 -0.027 0.000 1.437 147 G CA -0.503 44.581 45.100 -0.027 0.000 0.886 147 G HN 1.208 nan 8.290 nan 0.000 0.509 148 V N 0.715 120.617 119.914 -0.020 0.000 2.686 148 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 148 V C 0.658 176.740 176.094 -0.019 0.000 1.055 148 V CA -0.545 61.744 62.300 -0.019 0.000 1.050 148 V CB 1.567 33.383 31.823 -0.012 0.000 0.984 148 V HN 0.508 nan 8.190 nan 0.000 0.482 149 V N 4.694 124.591 119.914 -0.029 0.000 2.387 149 V HA 0.483 4.603 4.120 -0.000 0.000 0.260 149 V C 0.889 176.970 176.094 -0.022 0.000 1.054 149 V CA 0.368 62.653 62.300 -0.026 0.000 0.967 149 V CB 0.480 32.277 31.823 -0.044 0.000 1.036 149 V HN 1.038 nan 8.190 nan 0.000 0.481 150 G N 4.423 113.216 108.800 -0.013 0.000 2.454 150 G HA2 0.672 4.631 3.960 -0.000 0.000 0.329 150 G HA3 0.672 4.631 3.960 -0.000 0.000 0.329 150 G C -0.634 174.262 174.900 -0.007 0.000 1.177 150 G CA -1.011 44.083 45.100 -0.010 0.000 0.951 150 G HN 0.586 nan 8.290 nan 0.000 0.485 151 L N 0.833 122.053 121.223 -0.006 0.000 2.461 151 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 151 L C 0.761 177.630 176.870 -0.002 0.000 1.197 151 L CA -0.004 54.834 54.840 -0.004 0.000 0.836 151 L CB 0.658 42.715 42.059 -0.003 0.000 1.105 151 L HN 0.641 nan 8.230 nan 0.000 0.477 152 T N -0.369 114.185 114.554 -0.000 0.000 2.865 152 T HA 0.663 5.013 4.350 -0.000 0.000 0.294 152 T C -2.494 172.206 174.700 0.001 0.000 1.119 152 T CA -1.374 60.726 62.100 0.000 0.000 1.007 152 T CB 1.575 70.443 68.868 0.001 0.000 1.225 152 T HN 0.310 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.101 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.001 0.000 0.726