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_L 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.921 117.478 114.554 0.005 0.000 2.817 2 T HA 0.450 4.800 4.350 0.000 0.000 0.293 2 T C -0.064 174.639 174.700 0.005 0.000 0.964 2 T CA -0.093 62.010 62.100 0.005 0.000 1.085 2 T CB 0.640 69.511 68.868 0.005 0.000 0.921 2 T HN 0.435 nan 8.240 nan 0.000 0.502 3 K N 3.423 123.826 120.400 0.005 0.000 2.164 3 K HA 0.623 4.944 4.320 0.000 0.000 0.258 3 K C -0.598 176.005 176.600 0.004 0.000 0.951 3 K CA -0.918 55.372 56.287 0.004 0.000 0.844 3 K CB 2.213 34.715 32.500 0.004 0.000 1.099 3 K HN 0.441 nan 8.250 nan 0.000 0.435 4 K N 0.450 120.852 120.400 0.003 0.000 2.469 4 K HA 0.713 5.033 4.320 0.000 0.000 0.254 4 K C -1.357 175.244 176.600 0.001 0.000 0.939 4 K CA -0.765 55.524 56.287 0.004 0.000 0.812 4 K CB 2.464 34.966 32.500 0.004 0.000 1.301 4 K HN 0.813 nan 8.250 nan 0.000 0.433 5 A N 1.170 123.991 122.820 0.003 0.000 2.594 5 A HA 0.813 5.133 4.320 0.000 0.000 0.291 5 A C -1.752 175.836 177.584 0.005 0.000 1.105 5 A CA -0.692 51.345 52.037 0.000 0.000 0.694 5 A CB 1.956 20.953 19.000 -0.006 0.000 1.291 5 A HN 0.404 nan 8.150 nan 0.000 0.410 6 V N -0.629 119.287 119.914 0.004 0.000 3.078 6 V HA 0.911 5.031 4.120 0.000 0.000 0.311 6 V C -0.863 175.236 176.094 0.008 0.000 1.138 6 V CA 0.125 62.430 62.300 0.009 0.000 1.007 6 V CB 2.097 33.924 31.823 0.006 0.000 1.045 6 V HN 2.196 nan 8.190 nan 0.000 0.432 7 A N 4.064 126.893 122.820 0.016 0.000 2.408 7 A HA 0.794 5.114 4.320 0.000 0.000 0.295 7 A C -1.429 176.165 177.584 0.017 0.000 1.040 7 A CA -0.452 51.594 52.037 0.015 0.000 0.707 7 A CB 1.846 20.860 19.000 0.024 0.000 1.235 7 A HN 1.018 nan 8.150 nan 0.000 0.418 8 V N 3.549 123.467 119.914 0.006 0.000 2.350 8 V HA 0.338 4.458 4.120 0.000 0.000 0.276 8 V C -0.628 175.466 176.094 0.000 0.000 1.028 8 V CA -0.414 61.888 62.300 0.003 0.000 0.860 8 V CB 0.948 32.769 31.823 -0.003 0.000 0.990 8 V HN 0.713 nan 8.190 nan 0.000 0.453 9 L N 6.688 127.913 121.223 0.003 0.000 2.276 9 L HA 0.570 4.910 4.340 0.000 0.000 0.286 9 L C 0.233 177.093 176.870 -0.016 0.000 1.061 9 L CA 0.343 55.181 54.840 -0.003 0.000 0.807 9 L CB 0.840 42.906 42.059 0.013 0.000 1.177 9 L HN 0.599 nan 8.230 nan 0.000 0.429 10 K N 1.351 121.738 120.400 -0.023 0.000 2.495 10 K HA 0.925 5.245 4.320 0.000 0.000 0.268 10 K C -0.520 176.061 176.600 -0.031 0.000 1.008 10 K CA -1.029 55.243 56.287 -0.025 0.000 0.882 10 K CB 2.804 35.292 32.500 -0.020 0.000 1.443 10 K HN 0.693 nan 8.250 nan 0.000 0.447 11 G N 0.148 108.930 108.800 -0.029 0.000 2.428 11 G HA2 0.073 4.033 3.960 0.000 0.000 0.304 11 G HA3 0.073 4.033 3.960 0.000 0.000 0.304 11 G C -1.351 173.536 174.900 -0.022 0.000 1.303 11 G CA -0.724 44.358 45.100 -0.030 0.000 0.825 11 G HN 0.412 nan 8.290 nan 0.000 0.484 12 N N 1.268 119.956 118.700 -0.019 0.000 3.210 12 N HA 0.357 5.097 4.740 0.000 0.000 0.314 12 N C 0.236 175.741 175.510 -0.009 0.000 1.291 12 N CA 0.732 53.776 53.050 -0.011 0.000 1.202 12 N CB -0.129 38.354 38.487 -0.007 0.000 1.475 12 N HN 0.870 nan 8.380 nan 0.000 0.554 13 S N -1.190 114.503 115.700 -0.012 0.000 2.680 13 S HA 0.270 4.741 4.470 0.000 0.000 0.276 13 S C -0.455 174.137 174.600 -0.014 0.000 1.189 13 S CA -0.858 57.336 58.200 -0.009 0.000 0.909 13 S CB 0.769 63.964 63.200 -0.008 0.000 1.227 13 S HN 0.034 nan 8.310 nan 0.000 0.501 14 N N 0.494 119.185 118.700 -0.014 0.000 2.378 14 N HA 0.350 5.090 4.740 0.000 0.000 0.243 14 N C -0.918 174.575 175.510 -0.029 0.000 1.137 14 N CA 0.143 53.182 53.050 -0.018 0.000 0.862 14 N CB 0.511 38.990 38.487 -0.013 0.000 1.116 14 N HN 0.448 nan 8.380 nan 0.000 0.499 15 V N 0.582 120.475 119.914 -0.036 0.000 2.370 15 V HA 0.371 4.492 4.120 0.000 0.000 0.283 15 V C 0.152 176.219 176.094 -0.045 0.000 1.023 15 V CA -0.546 61.722 62.300 -0.052 0.000 0.857 15 V CB 2.003 33.786 31.823 -0.068 0.000 0.985 15 V HN 0.082 nan 8.190 nan 0.000 0.443 16 E N 2.027 122.200 120.200 -0.046 0.000 2.369 16 E HA 0.854 5.204 4.350 0.000 0.000 0.270 16 E C -0.188 176.387 176.600 -0.041 0.000 0.909 16 E CA -0.612 55.767 56.400 -0.036 0.000 0.775 16 E CB 2.741 32.423 29.700 -0.029 0.000 1.270 16 E HN 0.895 nan 8.360 nan 0.000 0.445 17 G N -0.227 108.555 108.800 -0.030 0.000 2.466 17 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 17 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 17 G C -1.753 173.138 174.900 -0.015 0.000 1.460 17 G CA -0.506 44.575 45.100 -0.031 0.000 0.791 17 G HN 0.321 nan 8.290 nan 0.000 0.505 18 V N -0.301 119.604 119.914 -0.016 0.000 2.656 18 V HA 0.748 4.868 4.120 0.000 0.000 0.307 18 V C -0.436 175.662 176.094 0.007 0.000 1.051 18 V CA -0.734 61.564 62.300 -0.002 0.000 0.893 18 V CB 1.782 33.601 31.823 -0.007 0.000 0.999 18 V HN 0.713 nan 8.190 nan 0.000 0.426 19 V N 3.113 123.047 119.914 0.034 0.000 2.531 19 V HA 0.644 4.764 4.120 0.000 0.000 0.301 19 V C 0.080 176.201 176.094 0.045 0.000 1.034 19 V CA -0.451 61.884 62.300 0.058 0.000 0.865 19 V CB 2.305 34.215 31.823 0.146 0.000 0.995 19 V HN 1.038 nan 8.190 nan 0.000 0.424 20 T N 3.114 117.689 114.554 0.035 0.000 2.888 20 T HA 0.874 5.224 4.350 0.000 0.000 0.284 20 T C -0.957 173.764 174.700 0.035 0.000 1.017 20 T CA -0.667 61.449 62.100 0.027 0.000 1.022 20 T CB 1.587 70.464 68.868 0.015 0.000 1.013 20 T HN 0.226 nan 8.240 nan 0.000 0.465 21 L N 2.449 123.688 121.223 0.027 0.000 2.362 21 L HA 0.801 5.141 4.340 0.000 0.000 0.271 21 L C 0.089 176.969 176.870 0.017 0.000 1.002 21 L CA -0.566 54.290 54.840 0.026 0.000 0.818 21 L CB 2.340 44.412 42.059 0.022 0.000 1.298 21 L HN 1.067 nan 8.230 nan 0.000 0.420 22 S N 1.574 117.284 115.700 0.018 0.000 2.536 22 S HA 0.892 5.362 4.470 0.000 0.000 0.271 22 S C -1.151 173.458 174.600 0.014 0.000 1.134 22 S CA -0.752 57.456 58.200 0.013 0.000 0.897 22 S CB 2.102 65.308 63.200 0.011 0.000 1.094 22 S HN 0.710 nan 8.310 nan 0.000 0.473 23 Q N 0.712 120.520 119.800 0.012 0.000 2.462 23 Q HA 0.614 4.954 4.340 0.000 0.000 0.285 23 Q C -2.244 173.762 176.000 0.011 0.000 1.035 23 Q CA -0.875 54.935 55.803 0.013 0.000 0.799 23 Q CB 1.940 30.687 28.738 0.015 0.000 1.452 23 Q HN 0.678 nan 8.270 nan 0.000 0.404 24 D N 2.801 123.208 120.400 0.011 0.000 2.505 24 D HA 0.291 4.932 4.640 0.000 0.000 0.250 24 D C -0.694 175.612 176.300 0.010 0.000 1.164 24 D CA -0.146 53.860 54.000 0.009 0.000 0.870 24 D CB 1.108 41.913 40.800 0.008 0.000 1.160 24 D HN 0.690 nan 8.370 nan 0.000 0.549 25 D N 1.652 122.057 120.400 0.010 0.000 3.555 25 D HA -0.252 4.388 4.640 0.000 0.000 0.215 25 D C 0.583 176.890 176.300 0.013 0.000 1.480 25 D CA 0.458 54.464 54.000 0.010 0.000 1.126 25 D CB -0.669 40.137 40.800 0.009 0.000 0.676 25 D HN 0.576 nan 8.370 nan 0.000 0.824 26 D N 1.177 121.584 120.400 0.013 0.000 2.392 26 D HA 0.146 4.786 4.640 0.000 0.000 0.228 26 D C 1.039 177.348 176.300 0.015 0.000 1.003 26 D CA 1.219 55.228 54.000 0.015 0.000 0.917 26 D CB -0.460 40.348 40.800 0.013 0.000 0.890 26 D HN 0.566 nan 8.370 nan 0.000 0.532 27 G N 0.237 109.045 108.800 0.014 0.000 2.750 27 G HA2 0.236 4.196 3.960 0.000 0.000 0.250 27 G HA3 0.236 4.196 3.960 0.000 0.000 0.250 27 G C -2.292 172.618 174.900 0.017 0.000 1.230 27 G CA -0.911 44.198 45.100 0.014 0.000 0.883 27 G HN 0.172 nan 8.290 nan 0.000 0.573 28 P HA 0.284 nan 4.420 nan 0.000 0.276 28 P C -0.168 177.146 177.300 0.023 0.000 1.252 28 P CA -0.241 62.872 63.100 0.022 0.000 0.802 28 P CB 0.860 32.573 31.700 0.020 0.000 1.035 29 T N 1.018 115.588 114.554 0.028 0.000 2.799 29 T HA 0.346 4.697 4.350 0.000 0.000 0.286 29 T C -0.073 174.646 174.700 0.033 0.000 0.973 29 T CA -0.208 61.910 62.100 0.029 0.000 1.035 29 T CB 0.012 68.899 68.868 0.031 0.000 0.932 29 T HN 0.214 nan 8.240 nan 0.000 0.469 30 T N 3.135 117.706 114.554 0.029 0.000 2.771 30 T HA 0.452 4.803 4.350 0.000 0.000 0.291 30 T C -0.134 174.589 174.700 0.039 0.000 0.954 30 T CA -0.495 61.623 62.100 0.031 0.000 1.045 30 T CB 0.751 69.632 68.868 0.022 0.000 0.917 30 T HN 0.314 nan 8.240 nan 0.000 0.484 31 V N 5.324 125.269 119.914 0.051 0.000 2.378 31 V HA 0.354 4.474 4.120 0.000 0.000 0.288 31 V C -0.271 175.853 176.094 0.050 0.000 1.016 31 V CA -1.049 61.294 62.300 0.072 0.000 0.840 31 V CB 1.262 33.162 31.823 0.129 0.000 0.994 31 V HN 0.798 nan 8.190 nan 0.000 0.431 32 N N 4.256 122.977 118.700 0.034 0.000 2.457 32 N HA 0.462 5.203 4.740 0.000 0.000 0.250 32 N C -0.583 174.919 175.510 -0.013 0.000 0.982 32 N CA -0.212 52.840 53.050 0.003 0.000 0.941 32 N CB 2.382 40.868 38.487 -0.000 0.000 1.120 32 N HN 0.383 nan 8.380 nan 0.000 0.505 33 V N 2.126 122.000 119.914 -0.068 0.000 2.713 33 V HA 0.529 4.650 4.120 0.000 0.000 0.307 33 V C 0.627 176.649 176.094 -0.120 0.000 1.052 33 V CA -0.713 61.504 62.300 -0.140 0.000 0.967 33 V CB 1.903 33.518 31.823 -0.347 0.000 1.019 33 V HN 0.581 nan 8.190 nan 0.000 0.459 34 R N 2.713 123.145 120.500 -0.114 0.000 3.107 34 R HA 0.450 4.790 4.340 0.000 0.000 0.251 34 R C -2.046 174.200 176.300 -0.089 0.000 1.818 34 R CA -0.337 55.710 56.100 -0.089 0.000 1.228 34 R CB 1.159 31.426 30.300 -0.055 0.000 1.459 34 R HN 0.676 nan 8.270 nan 0.000 0.520 35 I N 1.839 122.339 120.570 -0.116 0.000 2.441 35 I HA 0.344 4.514 4.170 0.000 0.000 0.295 35 I C 0.412 176.470 176.117 -0.098 0.000 0.994 35 I CA -0.188 61.046 61.300 -0.110 0.000 1.144 35 I CB 2.188 40.098 38.000 -0.150 0.000 1.314 35 I HN 0.419 nan 8.210 nan 0.000 0.445 36 T N 1.345 115.852 114.554 -0.079 0.000 2.924 36 T HA 0.709 5.059 4.350 0.000 0.000 0.291 36 T C 0.573 175.231 174.700 -0.070 0.000 1.045 36 T CA -0.149 61.911 62.100 -0.067 0.000 1.015 36 T CB 1.741 70.582 68.868 -0.047 0.000 1.103 36 T HN 1.134 nan 8.240 nan 0.000 0.496 37 G N 0.704 109.469 108.800 -0.059 0.000 2.157 37 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 37 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 37 G C -0.099 174.761 174.900 -0.066 0.000 0.982 37 G CA 0.009 45.079 45.100 -0.051 0.000 0.650 37 G HN 0.882 nan 8.290 nan 0.000 0.527 38 L N 0.841 122.002 121.223 -0.105 0.000 2.418 38 L HA 0.657 4.997 4.340 0.000 0.000 0.265 38 L C 1.294 178.159 176.870 -0.009 0.000 1.143 38 L CA -0.314 54.428 54.840 -0.164 0.000 0.809 38 L CB 1.130 42.970 42.059 -0.365 0.000 1.124 38 L HN 0.329 nan 8.230 nan 0.000 0.456 39 A N 3.683 126.571 122.820 0.113 0.000 2.462 39 A HA 0.422 4.742 4.320 0.000 0.000 0.243 39 A C -2.273 175.441 177.584 0.217 0.000 1.076 39 A CA -1.080 51.053 52.037 0.160 0.000 0.773 39 A CB -0.458 18.643 19.000 0.168 0.000 1.010 39 A HN 0.417 nan 8.150 nan 0.000 0.493 40 P HA 0.433 nan 4.420 nan 0.000 0.269 40 P C 0.688 178.040 177.300 0.087 0.000 1.209 40 P CA 1.414 64.569 63.100 0.092 0.000 0.776 40 P CB 0.748 32.475 31.700 0.046 0.000 0.876 41 G N 0.821 109.667 108.800 0.077 0.000 2.298 41 G HA2 0.048 4.008 3.960 0.000 0.000 0.309 41 G HA3 0.048 4.008 3.960 0.000 0.000 0.309 41 G C -1.887 173.018 174.900 0.008 0.000 1.279 41 G CA -0.943 44.165 45.100 0.012 0.000 1.042 41 G HN 0.469 nan 8.290 nan 0.000 0.480 42 L N 1.620 122.786 121.223 -0.094 0.000 2.334 42 L HA 0.672 5.013 4.340 0.000 0.000 0.277 42 L C 0.236 176.949 176.870 -0.262 0.000 1.075 42 L CA -0.255 54.539 54.840 -0.077 0.000 0.804 42 L CB 1.261 43.299 42.059 -0.035 0.000 1.174 42 L HN 0.610 nan 8.230 nan 0.000 0.438 43 H N 1.575 120.666 119.070 0.035 0.000 2.759 43 H HA 0.368 4.924 4.556 0.000 0.000 0.354 43 H C -0.104 175.268 175.328 0.072 0.000 1.074 43 H CA -0.746 55.338 56.048 0.061 0.000 1.226 43 H CB 1.921 31.712 29.762 0.047 0.000 1.648 43 H HN 0.731 nan 8.280 nan 0.000 0.529 44 G N 1.634 110.549 108.800 0.192 0.000 2.441 44 G HA2 0.260 4.220 3.960 0.000 0.000 0.243 44 G HA3 0.260 4.220 3.960 0.000 0.000 0.243 44 G C -1.042 173.864 174.900 0.011 0.000 1.281 44 G CA 0.015 45.134 45.100 0.031 0.000 0.854 44 G HN 0.385 nan 8.290 nan 0.000 0.560 45 F N 2.566 122.208 119.950 -0.513 0.000 2.659 45 F HA 0.501 5.028 4.527 0.000 0.000 0.342 45 F C -0.542 175.024 175.800 -0.390 0.000 1.168 45 F CA -0.981 56.847 58.000 -0.286 0.000 1.003 45 F CB 1.040 39.977 39.000 -0.106 0.000 1.267 45 F HN 0.612 nan 8.300 nan 0.000 0.463 46 H N 4.299 123.255 119.070 -0.191 0.000 2.797 46 H HA 0.569 5.126 4.556 0.000 0.000 0.372 46 H C -1.412 173.783 175.328 -0.221 0.000 1.168 46 H CA -1.215 54.677 56.048 -0.260 0.000 1.163 46 H CB 2.543 32.046 29.762 -0.431 0.000 1.778 46 H HN 0.660 nan 8.280 nan 0.000 0.551 47 L N 2.881 124.081 121.223 -0.038 0.000 2.257 47 L HA 0.283 4.623 4.340 0.000 0.000 0.290 47 L C -0.492 176.443 176.870 0.109 0.000 1.044 47 L CA -0.281 54.558 54.840 -0.002 0.000 0.810 47 L CB -0.032 41.997 42.059 -0.050 0.000 1.193 47 L HN 0.632 nan 8.230 nan 0.000 0.425 48 H N 2.841 121.910 119.070 -0.002 0.000 2.499 48 H HA 0.101 4.657 4.556 0.000 0.000 0.352 48 H C 0.080 175.385 175.328 -0.037 0.000 1.237 48 H CA -0.484 55.598 56.048 0.057 0.000 1.343 48 H CB 1.801 31.619 29.762 0.094 0.000 1.578 48 H HN 0.675 nan 8.280 nan 0.000 0.577 49 E N 0.756 120.960 120.200 0.006 0.000 2.077 49 E HA -0.135 4.215 4.350 0.000 0.000 0.193 49 E C -0.473 175.864 176.600 -0.439 0.000 0.989 49 E CA 1.301 57.530 56.400 -0.284 0.000 0.800 49 E CB 0.307 29.590 29.700 -0.695 0.000 0.746 49 E HN 0.325 nan 8.360 nan 0.000 0.452 50 Y N -1.890 118.457 120.300 0.078 0.000 2.485 50 Y HA 0.472 5.022 4.550 0.000 0.000 0.345 50 Y C 0.853 176.759 175.900 0.009 0.000 0.998 50 Y CA -0.865 57.255 58.100 0.033 0.000 1.059 50 Y CB 1.930 40.415 38.460 0.041 0.000 1.234 50 Y HN -0.130 nan 8.280 nan 0.000 0.461 51 G N 0.574 109.473 108.800 0.166 0.000 3.496 51 G HA2 -0.005 3.955 3.960 0.000 0.000 0.273 51 G HA3 -0.005 3.955 3.960 0.000 0.000 0.273 51 G C -0.537 174.402 174.900 0.064 0.000 1.279 51 G CA -0.134 45.010 45.100 0.073 0.000 1.041 51 G HN 0.482 nan 8.290 nan 0.000 0.539 52 D N 0.924 121.379 120.400 0.092 0.000 2.313 52 D HA 0.247 4.888 4.640 0.000 0.000 0.239 52 D C 1.113 177.429 176.300 0.027 0.000 1.142 52 D CA -0.190 53.834 54.000 0.039 0.000 0.847 52 D CB 1.287 42.090 40.800 0.006 0.000 1.082 52 D HN 0.080 nan 8.370 nan 0.000 0.480 53 T N -0.451 114.108 114.554 0.008 0.000 3.182 53 T HA 0.049 4.399 4.350 0.000 0.000 0.277 53 T C 1.606 176.303 174.700 -0.005 0.000 1.013 53 T CA 0.139 62.238 62.100 -0.001 0.000 0.900 53 T CB -0.078 68.786 68.868 -0.007 0.000 1.098 53 T HN 0.367 nan 8.240 nan 0.000 0.543 54 T N 0.977 115.527 114.554 -0.006 0.000 2.580 54 T HA -0.196 4.154 4.350 0.000 0.000 0.265 54 T C 1.303 175.998 174.700 -0.007 0.000 1.063 54 T CA 1.577 63.671 62.100 -0.010 0.000 1.170 54 T CB -0.777 68.082 68.868 -0.015 0.000 0.863 54 T HN 0.423 nan 8.240 nan 0.000 0.418 55 N N 2.253 120.950 118.700 -0.005 0.000 3.331 55 N HA 0.385 5.126 4.740 0.000 0.000 0.303 55 N C 0.804 176.313 175.510 -0.002 0.000 1.326 55 N CA 0.774 53.822 53.050 -0.003 0.000 1.207 55 N CB -0.619 37.868 38.487 -0.000 0.000 1.477 55 N HN 0.819 nan 8.380 nan 0.000 0.541 56 G N 0.569 109.365 108.800 -0.006 0.000 2.547 56 G HA2 -0.343 3.617 3.960 0.000 0.000 0.271 56 G HA3 -0.343 3.617 3.960 0.000 0.000 0.271 56 G C 0.958 175.847 174.900 -0.017 0.000 1.209 56 G CA 0.101 45.195 45.100 -0.011 0.000 0.959 56 G HN 0.482 nan 8.290 nan 0.000 0.563 57 c N 0.964 119.547 118.600 -0.029 0.000 2.594 57 c HA 0.248 4.818 4.570 0.000 0.000 0.265 57 c C 2.989 177.058 174.090 -0.034 0.000 1.351 57 c CA 1.357 57.653 56.329 -0.055 0.000 1.744 57 c CB -1.089 41.363 42.510 -0.095 0.000 1.890 57 c HN 0.534 nan 8.230 nan 0.000 0.551 58 M N 0.887 120.487 119.600 0.001 0.000 2.254 58 M HA -0.048 4.432 4.480 0.000 0.000 0.265 58 M C 2.101 178.437 176.300 0.059 0.000 1.066 58 M CA 1.319 56.640 55.300 0.035 0.000 1.123 58 M CB -1.344 31.276 32.600 0.033 0.000 1.388 58 M HN 0.318 nan 8.290 nan 0.000 0.425 59 S N 0.146 115.872 115.700 0.043 0.000 2.547 59 S HA -0.060 4.411 4.470 0.000 0.000 0.235 59 S C 1.745 176.418 174.600 0.122 0.000 0.980 59 S CA 1.318 59.551 58.200 0.055 0.000 0.941 59 S CB -0.940 62.272 63.200 0.020 0.000 0.763 59 S HN 0.654 nan 8.310 nan 0.000 0.532 60 T N -0.969 113.663 114.554 0.130 0.000 3.113 60 T HA 0.447 4.797 4.350 0.000 0.000 0.256 60 T C 1.263 176.164 174.700 0.335 0.000 1.131 60 T CA 0.425 62.645 62.100 0.199 0.000 1.074 60 T CB -0.504 68.405 68.868 0.069 0.000 0.944 60 T HN 0.710 nan 8.240 nan 0.000 0.516 61 G N 1.241 110.234 108.800 0.323 0.000 2.584 61 G HA2 0.230 4.190 3.960 0.000 0.000 0.229 61 G HA3 0.230 4.190 3.960 0.000 0.000 0.229 61 G C 0.054 175.128 174.900 0.290 0.000 1.320 61 G CA -0.311 44.986 45.100 0.329 0.000 0.891 61 G HN 1.101 nan 8.290 nan 0.000 0.573 62 A N -1.110 121.773 122.820 0.105 0.000 2.274 62 A HA 0.773 5.093 4.320 0.000 0.000 0.297 62 A C 0.461 177.924 177.584 -0.202 0.000 1.191 62 A CA 0.253 52.244 52.037 -0.077 0.000 0.889 62 A CB 0.067 18.949 19.000 -0.196 0.000 1.294 62 A HN 1.063 nan 8.150 nan 0.000 0.506 63 H N -0.928 117.839 119.070 -0.504 0.000 2.928 63 H HA 0.121 4.677 4.556 0.000 0.000 0.338 63 H C -0.514 174.632 175.328 -0.302 0.000 1.047 63 H CA -0.271 55.479 56.048 -0.496 0.000 1.435 63 H CB 0.301 29.835 29.762 -0.380 0.000 1.428 63 H HN 0.486 nan 8.280 nan 0.000 0.590 64 F N 3.471 123.324 119.950 -0.162 0.000 2.593 64 F HA -0.074 4.453 4.527 0.000 0.000 0.393 64 F C 0.272 175.997 175.800 -0.124 0.000 1.037 64 F CA -0.117 57.791 58.000 -0.152 0.000 1.195 64 F CB -0.053 38.889 39.000 -0.097 0.000 1.034 64 F HN 0.509 nan 8.300 nan 0.000 0.552 65 N N 7.634 125.974 118.700 -0.600 0.000 2.711 65 N HA 0.339 5.080 4.740 0.000 0.000 0.263 65 N C -2.237 172.989 175.510 -0.472 0.000 1.667 65 N CA -1.588 51.182 53.050 -0.467 0.000 0.785 65 N CB 0.619 38.884 38.487 -0.371 0.000 1.231 65 N HN 0.177 nan 8.380 nan 0.000 0.503 66 P HA 0.016 nan 4.420 nan 0.000 0.218 66 P C 0.323 177.493 177.300 -0.217 0.000 1.149 66 P CA 1.020 63.862 63.100 -0.430 0.000 0.817 66 P CB 0.350 31.780 31.700 -0.451 0.000 0.785 67 N N -0.342 118.250 118.700 -0.180 0.000 2.314 67 N HA 0.035 4.776 4.740 0.000 0.000 0.200 67 N C -0.145 175.326 175.510 -0.064 0.000 1.135 67 N CA 0.084 53.076 53.050 -0.096 0.000 0.835 67 N CB -0.274 38.169 38.487 -0.074 0.000 0.989 67 N HN 0.164 nan 8.380 nan 0.000 0.478 68 K N 0.682 121.039 120.400 -0.073 0.000 3.311 68 K HA -0.185 4.136 4.320 0.000 0.000 0.270 68 K C -0.305 176.298 176.600 0.004 0.000 0.927 68 K CA 0.540 56.805 56.287 -0.037 0.000 0.706 68 K CB -1.605 30.872 32.500 -0.039 0.000 1.418 68 K HN 0.308 nan 8.250 nan 0.000 0.459 69 L N -0.669 120.581 121.223 0.046 0.000 2.491 69 L HA 0.428 4.768 4.340 0.000 0.000 0.264 69 L C 1.389 178.298 176.870 0.065 0.000 1.053 69 L CA -1.002 53.856 54.840 0.029 0.000 0.858 69 L CB 1.020 43.067 42.059 -0.021 0.000 1.519 69 L HN 0.244 nan 8.230 nan 0.000 0.508 70 T N -3.795 110.723 114.554 -0.060 0.000 2.881 70 T HA 0.242 4.593 4.350 0.000 0.000 0.278 70 T C -0.235 174.138 174.700 -0.544 0.000 0.982 70 T CA -0.517 61.504 62.100 -0.131 0.000 0.989 70 T CB 0.902 69.735 68.868 -0.058 0.000 1.058 70 T HN 0.488 nan 8.240 nan 0.000 0.529 71 H N -0.744 117.952 119.070 -0.623 0.000 2.897 71 H HA 0.523 5.080 4.556 0.000 0.000 0.347 71 H C 0.486 175.640 175.328 -0.290 0.000 1.068 71 H CA 1.546 57.239 56.048 -0.590 0.000 1.426 71 H CB -0.123 29.501 29.762 -0.230 0.000 1.410 71 H HN 1.051 nan 8.280 nan 0.000 0.597 72 G N 1.539 109.875 108.800 -0.774 0.000 2.749 72 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 72 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 72 G C -1.339 173.291 174.900 -0.449 0.000 1.352 72 G CA -0.401 44.429 45.100 -0.450 0.000 0.789 72 G HN 0.870 nan 8.290 nan 0.000 0.509 73 A N -0.323 122.372 122.820 -0.207 0.000 2.271 73 A HA 0.739 5.059 4.320 0.000 0.000 0.288 73 A C -1.305 176.228 177.584 -0.085 0.000 1.094 73 A CA -1.084 50.887 52.037 -0.111 0.000 0.828 73 A CB 0.702 19.673 19.000 -0.048 0.000 1.091 73 A HN 0.318 nan 8.150 nan 0.000 0.493 74 P HA -0.069 nan 4.420 nan 0.000 0.218 74 P C 1.329 178.619 177.300 -0.017 0.000 1.148 74 P CA 1.854 64.947 63.100 -0.012 0.000 0.822 74 P CB 0.168 31.881 31.700 0.022 0.000 0.784 75 G N -1.593 107.196 108.800 -0.018 0.000 2.880 75 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 75 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 75 G C 0.273 175.158 174.900 -0.025 0.000 1.157 75 G CA -0.030 45.061 45.100 -0.015 0.000 0.779 75 G HN 0.184 nan 8.290 nan 0.000 0.539 76 D N -0.122 120.253 120.400 -0.042 0.000 2.361 76 D HA 0.220 4.860 4.640 0.000 0.000 0.239 76 D C 1.253 177.524 176.300 -0.049 0.000 1.200 76 D CA -0.166 53.803 54.000 -0.051 0.000 0.915 76 D CB 1.059 41.813 40.800 -0.077 0.000 1.170 76 D HN -0.020 nan 8.370 nan 0.000 0.444 77 E N 0.015 120.188 120.200 -0.046 0.000 2.060 77 E HA 0.112 4.463 4.350 0.000 0.000 0.189 77 E C 0.205 176.773 176.600 -0.053 0.000 0.974 77 E CA 0.529 56.905 56.400 -0.040 0.000 0.808 77 E CB 0.121 29.802 29.700 -0.032 0.000 0.768 77 E HN 0.407 nan 8.360 nan 0.000 0.453 78 I N 2.913 123.443 120.570 -0.066 0.000 2.291 78 I HA 0.267 4.437 4.170 0.000 0.000 0.292 78 I C -0.384 175.650 176.117 -0.138 0.000 1.064 78 I CA -0.179 61.070 61.300 -0.085 0.000 1.269 78 I CB 0.179 38.134 38.000 -0.075 0.000 1.418 78 I HN 0.040 nan 8.210 nan 0.000 0.485 79 R N 2.939 123.349 120.500 -0.150 0.000 2.664 79 R HA 0.454 4.794 4.340 0.000 0.000 0.266 79 R C -1.249 174.961 176.300 -0.149 0.000 1.046 79 R CA -1.074 54.890 56.100 -0.227 0.000 0.885 79 R CB 0.904 31.100 30.300 -0.173 0.000 1.254 79 R HN 0.378 nan 8.270 nan 0.000 0.465 80 H N 0.382 119.408 119.070 -0.074 0.000 2.790 80 H HA 0.186 4.743 4.556 0.000 0.000 0.358 80 H C 1.181 176.476 175.328 -0.056 0.000 1.103 80 H CA 0.215 56.226 56.048 -0.062 0.000 1.426 80 H CB 1.392 31.159 29.762 0.008 0.000 1.424 80 H HN 0.830 nan 8.280 nan 0.000 0.599 81 A N 3.003 125.848 122.820 0.042 0.000 1.978 81 A HA -0.159 4.162 4.320 0.000 0.000 0.220 81 A C 2.397 180.073 177.584 0.153 0.000 1.170 81 A CA 1.691 53.762 52.037 0.057 0.000 0.636 81 A CB -0.873 18.123 19.000 -0.006 0.000 0.810 81 A HN 0.885 nan 8.150 nan 0.000 0.448 82 G N -0.795 108.115 108.800 0.184 0.000 3.026 82 G HA2 0.168 4.128 3.960 0.000 0.000 0.208 82 G HA3 0.168 4.128 3.960 0.000 0.000 0.208 82 G C -0.416 174.525 174.900 0.069 0.000 1.169 82 G CA 0.047 45.233 45.100 0.143 0.000 0.788 82 G HN 0.348 nan 8.290 nan 0.000 0.533 83 D N 0.959 121.407 120.400 0.079 0.000 2.435 83 D HA 0.198 4.838 4.640 0.000 0.000 0.230 83 D C 1.308 177.667 176.300 0.099 0.000 1.215 83 D CA -0.055 53.994 54.000 0.081 0.000 0.947 83 D CB 1.195 41.952 40.800 -0.073 0.000 1.048 83 D HN 0.128 nan 8.370 nan 0.000 0.512 84 L N 1.079 122.390 121.223 0.146 0.000 2.592 84 L HA 0.220 4.561 4.340 0.000 0.000 0.227 84 L C 1.548 178.512 176.870 0.156 0.000 1.127 84 L CA -0.030 54.889 54.840 0.132 0.000 0.884 84 L CB -0.306 41.838 42.059 0.142 0.000 1.065 84 L HN 0.544 nan 8.230 nan 0.000 0.457 85 G N 0.755 109.655 108.800 0.168 0.000 2.496 85 G HA2 -0.236 3.724 3.960 0.000 0.000 0.243 85 G HA3 -0.236 3.724 3.960 0.000 0.000 0.243 85 G C -0.330 174.645 174.900 0.124 0.000 1.176 85 G CA -0.498 44.687 45.100 0.142 0.000 0.940 85 G HN 0.229 nan 8.290 nan 0.000 0.573 86 N N -0.057 118.704 118.700 0.101 0.000 2.430 86 N HA 0.665 5.405 4.740 0.000 0.000 0.298 86 N C -0.992 174.556 175.510 0.063 0.000 1.130 86 N CA -0.400 52.702 53.050 0.087 0.000 0.894 86 N CB 1.858 40.386 38.487 0.068 0.000 1.209 86 N HN 0.387 nan 8.380 nan 0.000 0.503 87 I N 1.254 121.856 120.570 0.053 0.000 2.433 87 I HA 0.272 4.442 4.170 0.000 0.000 0.292 87 I C -0.456 175.681 176.117 0.033 0.000 1.001 87 I CA -0.941 60.344 61.300 -0.025 0.000 1.119 87 I CB 1.749 39.654 38.000 -0.159 0.000 1.289 87 I HN 0.143 nan 8.210 nan 0.000 0.438 88 V N 6.263 126.181 119.914 0.006 0.000 2.394 88 V HA 0.709 4.829 4.120 0.000 0.000 0.282 88 V C 0.319 176.431 176.094 0.030 0.000 1.031 88 V CA -0.824 61.497 62.300 0.035 0.000 0.881 88 V CB 1.148 32.980 31.823 0.015 0.000 0.982 88 V HN 0.827 nan 8.190 nan 0.000 0.451 89 A N 4.714 127.585 122.820 0.086 0.000 2.260 89 A HA 0.650 4.970 4.320 0.000 0.000 0.308 89 A C 0.367 177.973 177.584 0.037 0.000 1.254 89 A CA -0.691 51.374 52.037 0.047 0.000 0.874 89 A CB 0.190 19.236 19.000 0.077 0.000 1.153 89 A HN 0.982 nan 8.150 nan 0.000 0.527 90 N N 2.192 120.898 118.700 0.009 0.000 2.290 90 N HA 0.314 5.055 4.740 0.000 0.000 0.269 90 N C 1.043 176.560 175.510 0.011 0.000 1.295 90 N CA 0.196 53.251 53.050 0.007 0.000 0.932 90 N CB 0.182 38.667 38.487 -0.003 0.000 1.128 90 N HN 0.499 nan 8.380 nan 0.000 0.532 91 A N -1.435 121.390 122.820 0.007 0.000 2.125 91 A HA -0.107 4.213 4.320 0.000 0.000 0.219 91 A C 1.016 178.603 177.584 0.006 0.000 1.156 91 A CA 1.227 53.269 52.037 0.009 0.000 0.671 91 A CB -0.540 18.464 19.000 0.006 0.000 0.794 91 A HN 0.682 nan 8.150 nan 0.000 0.459 92 D N -1.378 119.022 120.400 0.001 0.000 2.349 92 D HA 0.242 4.882 4.640 0.000 0.000 0.214 92 D C 1.258 177.554 176.300 -0.007 0.000 1.063 92 D CA 1.018 55.016 54.000 -0.004 0.000 0.847 92 D CB 0.287 41.082 40.800 -0.008 0.000 0.933 92 D HN 0.549 nan 8.370 nan 0.000 0.513 93 G N 0.640 109.437 108.800 -0.004 0.000 2.132 93 G HA2 -0.241 3.720 3.960 0.000 0.000 0.228 93 G HA3 -0.241 3.720 3.960 0.000 0.000 0.228 93 G C 0.137 175.014 174.900 -0.038 0.000 1.000 93 G CA 0.087 45.179 45.100 -0.013 0.000 0.693 93 G HN 0.240 nan 8.290 nan 0.000 0.515 94 V N 0.256 120.150 119.914 -0.034 0.000 2.495 94 V HA 0.838 4.958 4.120 0.000 0.000 0.298 94 V C 0.413 176.475 176.094 -0.054 0.000 1.031 94 V CA -0.237 62.034 62.300 -0.049 0.000 0.871 94 V CB 1.842 33.641 31.823 -0.039 0.000 0.988 94 V HN 1.251 nan 8.190 nan 0.000 0.432 95 A N 4.091 126.862 122.820 -0.083 0.000 2.285 95 A HA 0.739 5.060 4.320 0.000 0.000 0.310 95 A C -0.380 177.139 177.584 -0.108 0.000 1.266 95 A CA -0.491 51.490 52.037 -0.094 0.000 0.832 95 A CB 0.513 19.436 19.000 -0.128 0.000 1.163 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 E N 0.933 121.084 120.200 -0.082 0.000 2.187 96 E HA 0.635 4.986 4.350 0.000 0.000 0.268 96 E C -1.411 175.143 176.600 -0.076 0.000 0.896 96 E CA -0.525 55.827 56.400 -0.080 0.000 0.766 96 E CB 2.387 32.054 29.700 -0.055 0.000 1.142 96 E HN 0.533 nan 8.360 nan 0.000 0.408 97 V N 2.110 121.973 119.914 -0.085 0.000 3.234 97 V HA 0.350 4.470 4.120 0.000 0.000 0.280 97 V C -1.709 174.350 176.094 -0.057 0.000 1.580 97 V CA -0.374 61.886 62.300 -0.067 0.000 1.032 97 V CB 2.641 34.418 31.823 -0.077 0.000 1.203 97 V HN 0.682 nan 8.190 nan 0.000 0.459 98 T N 5.804 120.340 114.554 -0.029 0.000 2.812 98 T HA 0.710 5.061 4.350 0.000 0.000 0.282 98 T C -0.728 173.977 174.700 0.007 0.000 0.990 98 T CA -0.249 61.845 62.100 -0.010 0.000 0.960 98 T CB 0.967 69.833 68.868 -0.004 0.000 0.948 98 T HN 0.575 nan 8.240 nan 0.000 0.438 99 L N 2.620 123.860 121.223 0.028 0.000 2.330 99 L HA 0.834 5.174 4.340 0.000 0.000 0.271 99 L C -0.558 176.340 176.870 0.047 0.000 1.013 99 L CA -1.284 53.584 54.840 0.047 0.000 0.816 99 L CB 1.811 43.922 42.059 0.088 0.000 1.287 99 L HN 0.275 nan 8.230 nan 0.000 0.435 100 V N 0.538 120.477 119.914 0.042 0.000 2.555 100 V HA 0.526 4.646 4.120 0.000 0.000 0.302 100 V C -1.161 174.958 176.094 0.041 0.000 1.038 100 V CA -0.369 61.953 62.300 0.038 0.000 0.887 100 V CB 2.099 33.938 31.823 0.026 0.000 0.991 100 V HN 0.770 nan 8.190 nan 0.000 0.434 101 D N 1.817 122.242 120.400 0.041 0.000 2.753 101 D HA 0.411 5.051 4.640 0.000 0.000 0.224 101 D C 0.370 176.692 176.300 0.037 0.000 1.213 101 D CA -0.469 53.556 54.000 0.042 0.000 0.833 101 D CB 1.882 42.714 40.800 0.054 0.000 1.607 101 D HN 0.307 nan 8.370 nan 0.000 0.463 102 N N 0.409 119.129 118.700 0.034 0.000 2.368 102 N HA -0.013 4.727 4.740 0.000 0.000 0.176 102 N C 0.541 176.076 175.510 0.042 0.000 1.021 102 N CA 0.736 53.805 53.050 0.031 0.000 0.888 102 N CB 0.306 38.806 38.487 0.022 0.000 0.995 102 N HN 0.504 nan 8.380 nan 0.000 0.437 103 Q N 0.436 120.268 119.800 0.053 0.000 2.280 103 Q HA 0.226 4.567 4.340 0.000 0.000 0.201 103 Q C 0.213 176.290 176.000 0.127 0.000 0.890 103 Q CA 0.119 55.966 55.803 0.074 0.000 0.947 103 Q CB 0.480 29.253 28.738 0.058 0.000 1.081 103 Q HN 0.418 nan 8.270 nan 0.000 0.502 104 I N -2.303 118.326 120.570 0.098 0.000 2.833 104 I HA 0.471 4.642 4.170 0.000 0.000 0.286 104 I C -2.850 173.296 176.117 0.048 0.000 1.287 104 I CA -2.589 58.765 61.300 0.090 0.000 1.046 104 I CB 0.568 38.603 38.000 0.059 0.000 1.612 104 I HN -0.282 nan 8.210 nan 0.000 0.585 105 P HA 0.220 nan 4.420 nan 0.000 0.272 105 P C 0.394 177.701 177.300 0.011 0.000 1.240 105 P CA -0.196 62.925 63.100 0.035 0.000 0.791 105 P CB 1.117 32.845 31.700 0.046 0.000 0.978 106 L N -0.491 120.736 121.223 0.007 0.000 2.667 106 L HA 0.207 4.547 4.340 0.000 0.000 0.232 106 L C 0.527 177.397 176.870 -0.001 0.000 1.138 106 L CA 0.291 55.128 54.840 -0.005 0.000 0.921 106 L CB -0.450 41.607 42.059 -0.003 0.000 1.180 106 L HN 0.491 nan 8.230 nan 0.000 0.487 107 T N -3.156 111.403 114.554 0.009 0.000 2.787 107 T HA 0.763 5.113 4.350 0.000 0.000 0.297 107 T C 0.099 174.811 174.700 0.021 0.000 1.221 107 T CA -0.260 61.847 62.100 0.012 0.000 1.006 107 T CB 2.212 71.087 68.868 0.012 0.000 1.328 107 T HN 0.188 nan 8.240 nan 0.000 0.509 108 G N 1.027 109.840 108.800 0.022 0.000 2.725 108 G HA2 -0.042 3.918 3.960 0.000 0.000 0.220 108 G HA3 -0.042 3.918 3.960 0.000 0.000 0.220 108 G C -2.240 172.684 174.900 0.041 0.000 1.357 108 G CA -0.192 44.926 45.100 0.030 0.000 0.866 108 G HN 0.767 nan 8.290 nan 0.000 0.548 109 P HA 0.065 nan 4.420 nan 0.000 0.219 109 P C 1.157 178.519 177.300 0.104 0.000 1.150 109 P CA 1.198 64.335 63.100 0.062 0.000 0.814 109 P CB 0.031 31.762 31.700 0.051 0.000 0.787 110 N N -0.954 117.820 118.700 0.123 0.000 2.295 110 N HA 0.040 4.780 4.740 0.000 0.000 0.221 110 N C 0.058 175.675 175.510 0.177 0.000 1.129 110 N CA 0.105 53.298 53.050 0.239 0.000 0.836 110 N CB -0.500 38.119 38.487 0.220 0.000 1.040 110 N HN -0.003 nan 8.380 nan 0.000 0.494 111 S N 0.226 115.964 115.700 0.064 0.000 2.558 111 S HA 0.017 4.487 4.470 0.000 0.000 0.291 111 S C 1.374 175.887 174.600 -0.145 0.000 1.306 111 S CA -0.274 57.916 58.200 -0.017 0.000 1.056 111 S CB 0.537 63.729 63.200 -0.013 0.000 0.836 111 S HN 0.200 nan 8.310 nan 0.000 0.504 112 V N 3.394 123.199 119.914 -0.181 0.000 3.483 112 V HA 0.385 4.506 4.120 0.000 0.000 0.301 112 V C 0.319 176.300 176.094 -0.189 0.000 1.389 112 V CA -0.310 61.802 62.300 -0.314 0.000 1.101 112 V CB -0.167 31.473 31.823 -0.304 0.000 0.971 112 V HN 0.561 nan 8.190 nan 0.000 0.434 113 V N 2.895 122.741 119.914 -0.114 0.000 2.540 113 V HA 0.545 4.665 4.120 0.000 0.000 0.297 113 V C 1.652 177.702 176.094 -0.072 0.000 1.024 113 V CA 1.374 63.631 62.300 -0.072 0.000 1.105 113 V CB -0.188 31.610 31.823 -0.041 0.000 0.938 113 V HN 0.941 nan 8.190 nan 0.000 0.482 114 G N 4.265 113.032 108.800 -0.056 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 0.312 175.188 174.900 -0.039 0.000 0.982 114 G CA 0.181 45.261 45.100 -0.033 0.000 0.650 114 G HN 0.621 nan 8.290 nan 0.000 0.527 115 R N -0.108 120.336 120.500 -0.093 0.000 2.730 115 R HA 0.859 5.199 4.340 0.000 0.000 0.228 115 R C 0.162 176.424 176.300 -0.064 0.000 1.312 115 R CA -0.119 55.917 56.100 -0.106 0.000 1.093 115 R CB 0.893 31.031 30.300 -0.269 0.000 1.583 115 R HN 0.610 nan 8.270 nan 0.000 0.535 116 A N 0.737 123.531 122.820 -0.043 0.000 2.380 116 A HA 0.628 4.948 4.320 0.000 0.000 0.315 116 A C -0.990 176.568 177.584 -0.044 0.000 1.101 116 A CA -0.714 51.305 52.037 -0.029 0.000 0.771 116 A CB 1.097 20.091 19.000 -0.011 0.000 1.287 116 A HN 0.453 nan 8.150 nan 0.000 0.436 117 L N 1.519 122.701 121.223 -0.069 0.000 2.317 117 L HA 0.646 4.986 4.340 0.000 0.000 0.281 117 L C -0.950 175.841 176.870 -0.131 0.000 1.024 117 L CA -0.777 53.986 54.840 -0.129 0.000 0.810 117 L CB 1.871 43.868 42.059 -0.103 0.000 1.240 117 L HN 0.452 nan 8.230 nan 0.000 0.427 118 V N 3.686 123.490 119.914 -0.183 0.000 2.709 118 V HA 0.406 4.526 4.120 0.000 0.000 0.308 118 V C -0.514 175.504 176.094 -0.127 0.000 1.062 118 V CA -0.745 61.413 62.300 -0.237 0.000 0.901 118 V CB 2.560 34.057 31.823 -0.543 0.000 1.003 118 V HN 0.437 nan 8.190 nan 0.000 0.425 119 V N 4.808 124.681 119.914 -0.068 0.000 2.435 119 V HA 0.576 4.696 4.120 0.000 0.000 0.290 119 V C -0.277 175.771 176.094 -0.076 0.000 1.030 119 V CA -0.145 62.204 62.300 0.082 0.000 0.881 119 V CB 1.243 33.138 31.823 0.120 0.000 0.983 119 V HN 0.914 nan 8.190 nan 0.000 0.445 120 H N 3.755 122.915 119.070 0.150 0.000 2.570 120 H HA 0.320 4.876 4.556 0.000 0.000 0.342 120 H C 0.560 176.034 175.328 0.244 0.000 1.245 120 H CA 0.024 56.175 56.048 0.172 0.000 1.318 120 H CB 1.933 31.815 29.762 0.199 0.000 1.694 120 H HN 0.826 nan 8.280 nan 0.000 0.592 121 E N 0.825 121.221 120.200 0.327 0.000 2.170 121 E HA 0.015 4.365 4.350 0.000 0.000 0.191 121 E C -0.152 176.559 176.600 0.185 0.000 0.981 121 E CA 0.458 57.016 56.400 0.264 0.000 0.830 121 E CB 0.413 30.210 29.700 0.163 0.000 0.775 121 E HN 0.356 nan 8.360 nan 0.000 0.470 122 L N 0.682 121.978 121.223 0.121 0.000 2.271 122 L HA 0.380 4.720 4.340 0.000 0.000 0.265 122 L C 0.201 177.054 176.870 -0.027 0.000 1.013 122 L CA -1.094 53.739 54.840 -0.011 0.000 0.820 122 L CB 1.286 43.352 42.059 0.011 0.000 1.352 122 L HN -0.015 nan 8.230 nan 0.000 0.443 123 E N 1.064 121.225 120.200 -0.064 0.000 2.376 123 E HA -0.056 4.295 4.350 0.000 0.000 0.266 123 E C -0.997 175.624 176.600 0.036 0.000 1.009 123 E CA -0.435 55.950 56.400 -0.024 0.000 0.902 123 E CB 0.798 30.480 29.700 -0.030 0.000 0.972 123 E HN 0.411 nan 8.360 nan 0.000 0.439 124 D N 3.156 123.608 120.400 0.087 0.000 2.348 124 D HA -0.044 4.596 4.640 0.000 0.000 0.253 124 D C 0.165 176.545 176.300 0.132 0.000 1.161 124 D CA -0.338 53.757 54.000 0.157 0.000 0.876 124 D CB 1.033 42.011 40.800 0.297 0.000 1.160 124 D HN 0.504 nan 8.370 nan 0.000 0.459 125 D N 3.013 123.484 120.400 0.118 0.000 2.339 125 D HA -0.037 4.603 4.640 0.000 0.000 0.217 125 D C 1.046 177.417 176.300 0.118 0.000 1.050 125 D CA -0.259 53.796 54.000 0.092 0.000 0.856 125 D CB -0.188 40.645 40.800 0.055 0.000 0.922 125 D HN 0.283 nan 8.370 nan 0.000 0.518 126 L N -0.952 120.389 121.223 0.196 0.000 4.696 126 L HA -0.154 4.186 4.340 0.000 0.000 0.425 126 L C 1.657 178.557 176.870 0.050 0.000 1.115 126 L CA 0.986 55.881 54.840 0.091 0.000 0.996 126 L CB -1.826 40.255 42.059 0.037 0.000 2.077 126 L HN 0.488 nan 8.230 nan 0.000 0.792 127 G N -2.153 106.751 108.800 0.172 0.000 2.284 127 G HA2 -0.324 3.636 3.960 0.000 0.000 0.230 127 G HA3 -0.324 3.636 3.960 0.000 0.000 0.230 127 G C 0.799 175.734 174.900 0.058 0.000 1.021 127 G CA 0.201 45.367 45.100 0.111 0.000 0.619 127 G HN 0.308 nan 8.290 nan 0.000 0.510 128 K N 1.657 122.084 120.400 0.045 0.000 2.589 128 K HA 0.287 4.607 4.320 0.000 0.000 0.204 128 K C 1.825 178.449 176.600 0.040 0.000 1.029 128 K CA 0.685 56.991 56.287 0.032 0.000 1.177 128 K CB 0.182 32.694 32.500 0.020 0.000 0.902 128 K HN 0.502 nan 8.250 nan 0.000 0.501 129 G N 0.734 109.567 108.800 0.055 0.000 2.939 129 G HA2 0.099 4.060 3.960 0.000 0.000 0.210 129 G HA3 0.099 4.060 3.960 0.000 0.000 0.210 129 G C 0.908 175.854 174.900 0.076 0.000 1.160 129 G CA 0.083 45.222 45.100 0.064 0.000 0.770 129 G HN 0.364 nan 8.290 nan 0.000 0.543 130 G N 0.141 108.980 108.800 0.065 0.000 2.421 130 G HA2 -0.297 3.664 3.960 0.000 0.000 0.300 130 G HA3 -0.297 3.664 3.960 0.000 0.000 0.300 130 G C 0.029 174.978 174.900 0.082 0.000 0.974 130 G CA 0.985 46.118 45.100 0.056 0.000 1.062 130 G HN 0.906 nan 8.290 nan 0.000 0.514 131 H N -1.916 117.154 119.070 -0.000 0.000 2.710 131 H HA 0.542 5.099 4.556 0.000 0.000 0.361 131 H C 1.262 176.584 175.328 -0.009 0.000 1.175 131 H CA -0.246 55.799 56.048 -0.004 0.000 1.206 131 H CB 1.210 30.969 29.762 -0.005 0.000 1.750 131 H HN 0.087 nan 8.280 nan 0.000 0.553 132 E N 1.938 122.341 120.200 0.338 0.000 2.153 132 E HA -0.127 4.223 4.350 0.000 0.000 0.194 132 E C 1.046 177.753 176.600 0.179 0.000 0.988 132 E CA 1.076 57.606 56.400 0.217 0.000 0.811 132 E CB 0.122 29.907 29.700 0.142 0.000 0.746 132 E HN 0.674 nan 8.360 nan 0.000 0.466 133 L N 0.074 121.409 121.223 0.187 0.000 2.509 133 L HA 0.018 4.358 4.340 0.000 0.000 0.222 133 L C 2.365 179.165 176.870 -0.117 0.000 1.123 133 L CA 0.015 54.806 54.840 -0.082 0.000 0.856 133 L CB 0.072 41.962 42.059 -0.281 0.000 0.985 133 L HN 0.051 nan 8.230 nan 0.000 0.456 134 S N 0.383 116.064 115.700 -0.032 0.000 2.402 134 S HA -0.093 4.377 4.470 0.000 0.000 0.233 134 S C 1.266 175.875 174.600 0.016 0.000 1.030 134 S CA 1.136 59.333 58.200 -0.004 0.000 1.003 134 S CB -0.114 63.124 63.200 0.064 0.000 0.813 134 S HN 0.326 nan 8.310 nan 0.000 0.477 135 L N 1.562 122.792 121.223 0.011 0.000 3.096 135 L HA 0.323 4.663 4.340 0.000 0.000 0.247 135 L C 0.596 177.476 176.870 0.017 0.000 1.321 135 L CA -0.056 54.801 54.840 0.029 0.000 1.044 135 L CB 0.155 42.227 42.059 0.022 0.000 1.434 135 L HN 0.305 nan 8.230 nan 0.000 0.533 136 T N -6.587 107.938 114.554 -0.047 0.000 3.852 136 T HA -0.014 4.336 4.350 0.000 0.000 0.302 136 T C 0.749 175.260 174.700 -0.314 0.000 0.887 136 T CA 0.514 62.560 62.100 -0.090 0.000 0.826 136 T CB 0.164 68.982 68.868 -0.083 0.000 1.185 136 T HN 0.256 nan 8.240 nan 0.000 0.787 137 T N -2.877 111.389 114.554 -0.480 0.000 3.500 137 T HA 0.449 4.799 4.350 0.000 0.000 0.285 137 T C 1.880 176.071 174.700 -0.849 0.000 0.851 137 T CA 1.087 62.782 62.100 -0.676 0.000 0.962 137 T CB -0.178 68.456 68.868 -0.390 0.000 1.195 137 T HN 1.664 nan 8.240 nan 0.000 0.576 138 G N 2.432 110.813 108.800 -0.698 0.000 2.179 138 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 138 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 138 G C 0.200 174.985 174.900 -0.191 0.000 0.990 138 G CA 0.442 45.286 45.100 -0.426 0.000 0.646 138 G HN 1.330 nan 8.290 nan 0.000 0.517 139 N N -1.145 117.408 118.700 -0.244 0.000 2.738 139 N HA -0.166 4.574 4.740 0.000 0.000 0.249 139 N C 1.181 176.623 175.510 -0.114 0.000 1.047 139 N CA 0.893 53.808 53.050 -0.225 0.000 0.707 139 N CB -1.080 37.225 38.487 -0.304 0.000 0.937 139 N HN 1.515 nan 8.380 nan 0.000 0.545 140 A N 0.575 123.342 122.820 -0.089 0.000 2.275 140 A HA 0.505 4.826 4.320 0.000 0.000 0.212 140 A C 1.459 179.089 177.584 0.076 0.000 1.201 140 A CA 1.390 53.424 52.037 -0.004 0.000 0.843 140 A CB -0.105 18.873 19.000 -0.036 0.000 0.873 140 A HN 1.226 nan 8.150 nan 0.000 0.492 141 G N -1.064 107.766 108.800 0.049 0.000 2.598 141 G HA2 0.171 4.131 3.960 0.000 0.000 0.244 141 G HA3 0.171 4.131 3.960 0.000 0.000 0.244 141 G C 0.630 175.648 174.900 0.196 0.000 1.302 141 G CA -0.263 44.894 45.100 0.095 0.000 0.903 141 G HN 1.471 nan 8.290 nan 0.000 0.575 142 G N -0.668 108.227 108.800 0.159 0.000 2.732 142 G HA2 0.465 4.425 3.960 0.000 0.000 0.244 142 G HA3 0.465 4.425 3.960 0.000 0.000 0.244 142 G C 0.258 175.253 174.900 0.158 0.000 1.226 142 G CA 0.111 45.298 45.100 0.146 0.000 0.860 142 G HN 0.757 nan 8.290 nan 0.000 0.583 143 R N 0.604 121.134 120.500 0.051 0.000 2.215 143 R HA 0.295 4.636 4.340 0.000 0.000 0.336 143 R C 0.974 177.227 176.300 -0.078 0.000 0.996 143 R CA -0.512 55.529 56.100 -0.099 0.000 0.847 143 R CB 1.298 31.509 30.300 -0.148 0.000 1.127 143 R HN 0.401 nan 8.270 nan 0.000 0.465 144 L N 1.435 122.608 121.223 -0.082 0.000 2.162 144 L HA 0.224 4.564 4.340 0.000 0.000 0.205 144 L C 0.741 177.573 176.870 -0.064 0.000 1.086 144 L CA 0.618 55.430 54.840 -0.047 0.000 0.778 144 L CB 0.121 42.162 42.059 -0.029 0.000 0.928 144 L HN 0.650 nan 8.230 nan 0.000 0.446 145 A N -1.231 121.534 122.820 -0.091 0.000 2.605 145 A HA 0.591 4.911 4.320 0.000 0.000 0.294 145 A C -1.289 176.241 177.584 -0.090 0.000 1.062 145 A CA -0.584 51.409 52.037 -0.073 0.000 0.682 145 A CB 1.075 20.045 19.000 -0.050 0.000 1.278 145 A HN 0.217 nan 8.150 nan 0.000 0.410 146 c N -0.776 117.781 118.600 -0.072 0.000 3.288 146 c HA 1.054 5.625 4.570 0.000 0.000 0.318 146 c C 0.094 174.159 174.090 -0.042 0.000 1.356 146 c CA -0.076 56.207 56.329 -0.077 0.000 1.359 146 c CB 1.228 43.664 42.510 -0.123 0.000 1.688 146 c HN 2.407 nan 8.230 nan 0.000 0.467 147 G N 0.061 108.841 108.800 -0.033 0.000 2.720 147 G HA2 0.629 4.590 3.960 0.000 0.000 0.295 147 G HA3 0.629 4.590 3.960 0.000 0.000 0.295 147 G C -1.506 173.382 174.900 -0.019 0.000 1.437 147 G CA -0.542 44.547 45.100 -0.019 0.000 0.886 147 G HN 1.200 nan 8.290 nan 0.000 0.509 148 V N 0.780 120.686 119.914 -0.014 0.000 2.614 148 V HA 0.215 4.335 4.120 0.000 0.000 0.291 148 V C 0.659 176.743 176.094 -0.016 0.000 1.049 148 V CA -0.507 61.784 62.300 -0.014 0.000 1.038 148 V CB 1.545 33.363 31.823 -0.007 0.000 0.980 148 V HN 0.509 nan 8.190 nan 0.000 0.481 149 V N 5.218 125.116 119.914 -0.027 0.000 2.403 149 V HA 0.438 4.558 4.120 0.000 0.000 0.265 149 V C 0.918 176.998 176.094 -0.022 0.000 1.034 149 V CA 0.526 62.809 62.300 -0.027 0.000 1.036 149 V CB 0.376 32.170 31.823 -0.049 0.000 1.032 149 V HN 1.031 nan 8.190 nan 0.000 0.478 150 G N 4.439 113.231 108.800 -0.013 0.000 2.511 150 G HA2 0.685 4.645 3.960 0.000 0.000 0.318 150 G HA3 0.685 4.645 3.960 0.000 0.000 0.318 150 G C -0.759 174.137 174.900 -0.008 0.000 1.210 150 G CA -1.056 44.038 45.100 -0.011 0.000 0.969 150 G HN 0.577 nan 8.290 nan 0.000 0.484 151 L N 0.814 122.033 121.223 -0.007 0.000 2.426 151 L HA 0.427 4.767 4.340 0.000 0.000 0.271 151 L C 0.676 177.544 176.870 -0.003 0.000 1.169 151 L CA -0.175 54.662 54.840 -0.005 0.000 0.836 151 L CB 0.927 42.984 42.059 -0.004 0.000 1.112 151 L HN 0.633 nan 8.230 nan 0.000 0.465 152 T N -0.271 114.282 114.554 -0.001 0.000 2.887 152 T HA 0.673 5.023 4.350 0.000 0.000 0.292 152 T C -2.468 172.233 174.700 0.000 0.000 1.087 152 T CA -1.403 60.697 62.100 -0.000 0.000 1.009 152 T CB 1.579 70.447 68.868 0.000 0.000 1.203 152 T HN 0.310 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726