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_I 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 0.006 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 0.006 0.000 0.831 2 T N 2.921 117.478 114.554 0.005 0.000 2.806 2 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 2 T C -0.083 174.620 174.700 0.005 0.000 0.966 2 T CA -0.125 61.979 62.100 0.006 0.000 1.060 2 T CB 0.644 69.516 68.868 0.005 0.000 0.927 2 T HN 0.433 nan 8.240 nan 0.000 0.485 3 K N 3.468 123.872 120.400 0.006 0.000 2.164 3 K HA 0.608 4.928 4.320 -0.000 0.000 0.258 3 K C -0.606 175.997 176.600 0.005 0.000 0.951 3 K CA -0.907 55.383 56.287 0.005 0.000 0.844 3 K CB 2.171 34.674 32.500 0.005 0.000 1.099 3 K HN 0.435 nan 8.250 nan 0.000 0.435 4 K N 0.556 120.958 120.400 0.004 0.000 2.422 4 K HA 0.697 5.016 4.320 -0.000 0.000 0.251 4 K C -1.283 175.319 176.600 0.003 0.000 0.933 4 K CA -0.728 55.561 56.287 0.004 0.000 0.798 4 K CB 2.415 34.917 32.500 0.004 0.000 1.238 4 K HN 0.812 nan 8.250 nan 0.000 0.428 5 A N 1.264 124.086 122.820 0.004 0.000 2.569 5 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 5 A C -1.697 175.891 177.584 0.006 0.000 1.136 5 A CA -0.708 51.330 52.037 0.002 0.000 0.710 5 A CB 1.968 20.966 19.000 -0.003 0.000 1.303 5 A HN 0.414 nan 8.150 nan 0.000 0.413 6 V N -0.822 119.095 119.914 0.004 0.000 3.114 6 V HA 0.895 5.014 4.120 -0.000 0.000 0.308 6 V C -0.885 175.214 176.094 0.008 0.000 1.168 6 V CA 0.145 62.450 62.300 0.009 0.000 1.015 6 V CB 2.072 33.898 31.823 0.005 0.000 1.050 6 V HN 2.183 nan 8.190 nan 0.000 0.433 7 A N 3.994 126.823 122.820 0.016 0.000 2.422 7 A HA 0.829 5.149 4.320 -0.000 0.000 0.302 7 A C -1.492 176.101 177.584 0.014 0.000 1.041 7 A CA -0.486 51.559 52.037 0.014 0.000 0.708 7 A CB 2.013 21.026 19.000 0.022 0.000 1.257 7 A HN 1.072 nan 8.150 nan 0.000 0.414 8 V N 3.433 123.349 119.914 0.004 0.000 2.334 8 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 8 V C -0.742 175.350 176.094 -0.003 0.000 1.016 8 V CA -0.394 61.906 62.300 0.000 0.000 0.832 8 V CB 0.944 32.764 31.823 -0.005 0.000 0.999 8 V HN 0.722 nan 8.190 nan 0.000 0.439 9 L N 6.698 127.921 121.223 -0.001 0.000 2.290 9 L HA 0.543 4.882 4.340 -0.000 0.000 0.284 9 L C 0.281 177.139 176.870 -0.018 0.000 1.078 9 L CA 0.513 55.349 54.840 -0.007 0.000 0.815 9 L CB 0.718 42.781 42.059 0.007 0.000 1.162 9 L HN 0.582 nan 8.230 nan 0.000 0.435 10 K N 1.462 121.847 120.400 -0.024 0.000 2.495 10 K HA 0.926 5.246 4.320 -0.000 0.000 0.268 10 K C -0.500 176.082 176.600 -0.031 0.000 1.008 10 K CA -1.011 55.260 56.287 -0.025 0.000 0.882 10 K CB 2.749 35.237 32.500 -0.020 0.000 1.443 10 K HN 0.680 nan 8.250 nan 0.000 0.447 11 G N 0.164 108.948 108.800 -0.027 0.000 2.428 11 G HA2 0.071 4.031 3.960 -0.000 0.000 0.304 11 G HA3 0.071 4.031 3.960 -0.000 0.000 0.304 11 G C -1.419 173.470 174.900 -0.019 0.000 1.303 11 G CA -0.729 44.354 45.100 -0.027 0.000 0.825 11 G HN 0.406 nan 8.290 nan 0.000 0.484 12 N N 1.322 120.013 118.700 -0.015 0.000 3.254 12 N HA 0.387 5.127 4.740 -0.000 0.000 0.308 12 N C 0.351 175.858 175.510 -0.005 0.000 1.281 12 N CA 0.708 53.753 53.050 -0.008 0.000 1.212 12 N CB -0.028 38.457 38.487 -0.003 0.000 1.478 12 N HN 0.853 nan 8.380 nan 0.000 0.548 13 S N -0.789 114.906 115.700 -0.008 0.000 3.178 13 S HA 0.263 4.733 4.470 -0.000 0.000 0.300 13 S C -0.333 174.261 174.600 -0.010 0.000 1.242 13 S CA -0.730 57.467 58.200 -0.006 0.000 1.291 13 S CB 0.931 64.129 63.200 -0.003 0.000 1.484 13 S HN 0.087 nan 8.310 nan 0.000 0.468 14 N N 0.287 118.980 118.700 -0.012 0.000 2.282 14 N HA 0.385 5.125 4.740 -0.000 0.000 0.240 14 N C -1.010 174.484 175.510 -0.026 0.000 1.182 14 N CA 0.134 53.174 53.050 -0.016 0.000 0.874 14 N CB 1.103 39.584 38.487 -0.011 0.000 1.126 14 N HN 0.422 nan 8.380 nan 0.000 0.516 15 V N 0.975 120.869 119.914 -0.033 0.000 2.407 15 V HA 0.353 4.473 4.120 -0.000 0.000 0.278 15 V C 0.195 176.263 176.094 -0.043 0.000 1.037 15 V CA -0.317 61.953 62.300 -0.049 0.000 0.900 15 V CB 1.807 33.592 31.823 -0.064 0.000 0.983 15 V HN 0.069 nan 8.190 nan 0.000 0.459 16 E N 1.988 122.161 120.200 -0.045 0.000 2.393 16 E HA 0.837 5.187 4.350 -0.000 0.000 0.273 16 E C -0.199 176.377 176.600 -0.041 0.000 0.918 16 E CA -0.563 55.816 56.400 -0.036 0.000 0.773 16 E CB 2.686 32.368 29.700 -0.029 0.000 1.275 16 E HN 0.888 nan 8.360 nan 0.000 0.451 17 G N -0.252 108.529 108.800 -0.031 0.000 2.506 17 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 17 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 17 G C -1.753 173.137 174.900 -0.017 0.000 1.425 17 G CA -0.493 44.587 45.100 -0.033 0.000 0.788 17 G HN 0.325 nan 8.290 nan 0.000 0.490 18 V N -0.456 119.447 119.914 -0.018 0.000 2.789 18 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 18 V C -0.510 175.586 176.094 0.002 0.000 1.073 18 V CA -0.728 61.569 62.300 -0.005 0.000 0.921 18 V CB 1.845 33.662 31.823 -0.009 0.000 1.009 18 V HN 0.742 nan 8.190 nan 0.000 0.426 19 V N 2.782 122.712 119.914 0.027 0.000 2.638 19 V HA 0.653 4.772 4.120 -0.000 0.000 0.306 19 V C -0.001 176.117 176.094 0.039 0.000 1.052 19 V CA -0.471 61.858 62.300 0.048 0.000 0.885 19 V CB 2.355 34.258 31.823 0.133 0.000 0.999 19 V HN 1.038 nan 8.190 nan 0.000 0.424 20 T N 3.068 117.641 114.554 0.030 0.000 2.855 20 T HA 0.878 5.228 4.350 -0.000 0.000 0.281 20 T C -0.972 173.747 174.700 0.032 0.000 1.007 20 T CA -0.637 61.478 62.100 0.024 0.000 1.009 20 T CB 1.542 70.418 68.868 0.012 0.000 0.983 20 T HN 0.240 nan 8.240 nan 0.000 0.455 21 L N 2.518 123.757 121.223 0.027 0.000 2.381 21 L HA 0.819 5.159 4.340 -0.000 0.000 0.268 21 L C 0.048 176.929 176.870 0.018 0.000 0.997 21 L CA -0.546 54.311 54.840 0.028 0.000 0.818 21 L CB 2.411 44.486 42.059 0.026 0.000 1.310 21 L HN 1.076 nan 8.230 nan 0.000 0.416 22 S N 1.514 117.225 115.700 0.019 0.000 2.541 22 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 22 S C -1.233 173.376 174.600 0.016 0.000 1.133 22 S CA -0.759 57.450 58.200 0.014 0.000 0.876 22 S CB 2.080 65.287 63.200 0.012 0.000 1.105 22 S HN 0.706 nan 8.310 nan 0.000 0.470 23 Q N 0.470 120.278 119.800 0.013 0.000 2.462 23 Q HA 0.696 5.036 4.340 -0.000 0.000 0.285 23 Q C -2.356 173.651 176.000 0.012 0.000 1.035 23 Q CA -0.841 54.971 55.803 0.014 0.000 0.799 23 Q CB 1.592 30.340 28.738 0.017 0.000 1.452 23 Q HN 0.642 nan 8.270 nan 0.000 0.404 24 D N 2.149 122.556 120.400 0.011 0.000 2.471 24 D HA 0.413 5.053 4.640 -0.000 0.000 0.245 24 D C -0.901 175.405 176.300 0.010 0.000 1.116 24 D CA -0.207 53.798 54.000 0.010 0.000 0.853 24 D CB 1.115 41.920 40.800 0.008 0.000 1.123 24 D HN 0.625 nan 8.370 nan 0.000 0.540 25 D N 1.610 122.016 120.400 0.010 0.000 3.555 25 D HA -0.253 4.387 4.640 -0.000 0.000 0.215 25 D C 0.611 176.919 176.300 0.013 0.000 1.480 25 D CA 0.425 54.431 54.000 0.011 0.000 1.126 25 D CB -0.714 40.091 40.800 0.010 0.000 0.676 25 D HN 0.590 nan 8.370 nan 0.000 0.824 26 D N 1.225 121.633 120.400 0.013 0.000 2.378 26 D HA 0.154 4.794 4.640 -0.000 0.000 0.227 26 D C 1.047 177.357 176.300 0.016 0.000 1.012 26 D CA 1.214 55.223 54.000 0.015 0.000 0.905 26 D CB -0.453 40.356 40.800 0.014 0.000 0.895 26 D HN 0.572 nan 8.370 nan 0.000 0.532 27 G N 0.344 109.152 108.800 0.015 0.000 2.794 27 G HA2 0.191 4.150 3.960 -0.000 0.000 0.249 27 G HA3 0.191 4.150 3.960 -0.000 0.000 0.249 27 G C -2.221 172.691 174.900 0.019 0.000 1.236 27 G CA -0.899 44.210 45.100 0.015 0.000 0.880 27 G HN 0.178 nan 8.290 nan 0.000 0.586 28 P HA 0.235 nan 4.420 nan 0.000 0.272 28 P C -0.063 177.251 177.300 0.025 0.000 1.240 28 P CA -0.097 63.017 63.100 0.023 0.000 0.791 28 P CB 0.680 32.393 31.700 0.021 0.000 0.978 29 T N 1.354 115.926 114.554 0.030 0.000 2.767 29 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 29 T C -0.084 174.636 174.700 0.034 0.000 0.963 29 T CA -0.212 61.906 62.100 0.031 0.000 1.019 29 T CB 0.012 68.902 68.868 0.036 0.000 0.923 29 T HN 0.226 nan 8.240 nan 0.000 0.468 30 T N 3.210 117.782 114.554 0.030 0.000 2.806 30 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 30 T C -0.130 174.593 174.700 0.038 0.000 0.966 30 T CA -0.500 61.619 62.100 0.031 0.000 1.060 30 T CB 0.776 69.657 68.868 0.021 0.000 0.927 30 T HN 0.304 nan 8.240 nan 0.000 0.485 31 V N 5.195 125.138 119.914 0.049 0.000 2.407 31 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 31 V C -0.275 175.843 176.094 0.041 0.000 1.018 31 V CA -1.062 61.278 62.300 0.067 0.000 0.842 31 V CB 1.341 33.238 31.823 0.125 0.000 0.996 31 V HN 0.805 nan 8.190 nan 0.000 0.426 32 N N 4.123 122.839 118.700 0.026 0.000 2.437 32 N HA 0.474 5.213 4.740 -0.000 0.000 0.259 32 N C -0.807 174.689 175.510 -0.023 0.000 0.983 32 N CA -0.238 52.810 53.050 -0.004 0.000 0.937 32 N CB 2.480 40.964 38.487 -0.005 0.000 1.122 32 N HN 0.358 nan 8.380 nan 0.000 0.499 33 V N 2.577 122.445 119.914 -0.077 0.000 2.459 33 V HA 0.470 4.589 4.120 -0.000 0.000 0.295 33 V C 0.315 176.334 176.094 -0.126 0.000 1.029 33 V CA -0.707 61.506 62.300 -0.145 0.000 0.874 33 V CB 1.889 33.501 31.823 -0.351 0.000 0.985 33 V HN 0.571 nan 8.190 nan 0.000 0.438 34 R N 4.789 125.226 120.500 -0.105 0.000 2.539 34 R HA 0.654 4.994 4.340 -0.000 0.000 0.295 34 R C -1.819 174.427 176.300 -0.091 0.000 1.138 34 R CA -0.396 55.649 56.100 -0.091 0.000 0.936 34 R CB 1.216 31.481 30.300 -0.058 0.000 1.182 34 R HN 0.742 nan 8.270 nan 0.000 0.459 35 I N 3.267 123.769 120.570 -0.113 0.000 2.498 35 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 35 I C 0.058 176.117 176.117 -0.096 0.000 1.032 35 I CA -0.813 60.422 61.300 -0.107 0.000 1.073 35 I CB 2.481 40.394 38.000 -0.145 0.000 1.251 35 I HN 0.597 nan 8.210 nan 0.000 0.426 36 T N 0.559 115.067 114.554 -0.077 0.000 2.932 36 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 36 T C 0.624 175.284 174.700 -0.067 0.000 1.039 36 T CA -0.015 62.045 62.100 -0.066 0.000 1.024 36 T CB 1.881 70.721 68.868 -0.046 0.000 1.090 36 T HN 1.090 nan 8.240 nan 0.000 0.496 37 G N 0.847 109.613 108.800 -0.057 0.000 2.141 37 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 37 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 37 G C -0.098 174.766 174.900 -0.060 0.000 0.984 37 G CA -0.006 45.065 45.100 -0.047 0.000 0.660 37 G HN 0.883 nan 8.290 nan 0.000 0.525 38 L N 0.788 121.952 121.223 -0.099 0.000 2.418 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 38 L C 1.310 178.179 176.870 -0.001 0.000 1.143 38 L CA -0.290 54.458 54.840 -0.155 0.000 0.809 38 L CB 1.034 42.876 42.059 -0.362 0.000 1.124 38 L HN 0.331 nan 8.230 nan 0.000 0.456 39 A N 3.279 126.175 122.820 0.126 0.000 2.440 39 A HA 0.431 4.751 4.320 -0.000 0.000 0.251 39 A C -2.264 175.455 177.584 0.226 0.000 1.089 39 A CA -1.159 50.980 52.037 0.170 0.000 0.779 39 A CB -0.464 18.644 19.000 0.180 0.000 1.022 39 A HN 0.412 nan 8.150 nan 0.000 0.492 40 P HA 0.402 nan 4.420 nan 0.000 0.267 40 P C 0.695 178.049 177.300 0.091 0.000 1.200 40 P CA 1.448 64.605 63.100 0.094 0.000 0.772 40 P CB 0.627 32.355 31.700 0.048 0.000 0.855 41 G N 0.759 109.608 108.800 0.082 0.000 2.298 41 G HA2 0.053 4.013 3.960 -0.000 0.000 0.309 41 G HA3 0.053 4.013 3.960 -0.000 0.000 0.309 41 G C -1.859 173.056 174.900 0.024 0.000 1.279 41 G CA -0.962 44.149 45.100 0.018 0.000 1.042 41 G HN 0.479 nan 8.290 nan 0.000 0.480 42 L N 1.604 122.784 121.223 -0.072 0.000 2.350 42 L HA 0.660 4.999 4.340 -0.000 0.000 0.275 42 L C 0.362 177.106 176.870 -0.210 0.000 1.099 42 L CA -0.191 54.620 54.840 -0.049 0.000 0.808 42 L CB 1.188 43.233 42.059 -0.023 0.000 1.149 42 L HN 0.614 nan 8.230 nan 0.000 0.442 43 H N 1.341 120.435 119.070 0.039 0.000 2.771 43 H HA 0.362 4.918 4.556 -0.000 0.000 0.361 43 H C -0.125 175.250 175.328 0.078 0.000 1.108 43 H CA -0.772 55.315 56.048 0.064 0.000 1.201 43 H CB 1.934 31.727 29.762 0.052 0.000 1.681 43 H HN 0.729 nan 8.280 nan 0.000 0.534 44 G N 1.594 110.518 108.800 0.206 0.000 2.398 44 G HA2 0.236 4.196 3.960 -0.000 0.000 0.246 44 G HA3 0.236 4.196 3.960 -0.000 0.000 0.246 44 G C -1.016 173.904 174.900 0.033 0.000 1.289 44 G CA 0.060 45.194 45.100 0.057 0.000 0.869 44 G HN 0.379 nan 8.290 nan 0.000 0.543 45 F N 2.891 122.561 119.950 -0.466 0.000 2.659 45 F HA 0.493 5.019 4.527 -0.000 0.000 0.342 45 F C -0.462 175.119 175.800 -0.364 0.000 1.168 45 F CA -0.969 56.856 58.000 -0.291 0.000 1.003 45 F CB 1.038 39.976 39.000 -0.103 0.000 1.267 45 F HN 0.613 nan 8.300 nan 0.000 0.463 46 H N 4.333 123.262 119.070 -0.234 0.000 2.865 46 H HA 0.550 5.106 4.556 -0.000 0.000 0.372 46 H C -1.396 173.805 175.328 -0.211 0.000 1.173 46 H CA -1.217 54.676 56.048 -0.259 0.000 1.147 46 H CB 2.574 32.100 29.762 -0.393 0.000 1.805 46 H HN 0.638 nan 8.280 nan 0.000 0.553 47 L N 2.992 124.202 121.223 -0.022 0.000 2.257 47 L HA 0.280 4.620 4.340 -0.000 0.000 0.290 47 L C -0.468 176.478 176.870 0.127 0.000 1.044 47 L CA -0.277 54.570 54.840 0.012 0.000 0.810 47 L CB -0.001 42.042 42.059 -0.027 0.000 1.193 47 L HN 0.635 nan 8.230 nan 0.000 0.425 48 H N 2.899 121.970 119.070 0.000 0.000 2.517 48 H HA 0.104 4.660 4.556 -0.000 0.000 0.346 48 H C 0.095 175.397 175.328 -0.044 0.000 1.222 48 H CA -0.523 55.558 56.048 0.055 0.000 1.314 48 H CB 1.816 31.629 29.762 0.085 0.000 1.609 48 H HN 0.680 nan 8.280 nan 0.000 0.571 49 E N 0.801 120.991 120.200 -0.015 0.000 2.085 49 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 49 E C -0.475 175.866 176.600 -0.433 0.000 0.994 49 E CA 1.396 57.613 56.400 -0.305 0.000 0.801 49 E CB 0.287 29.557 29.700 -0.716 0.000 0.743 49 E HN 0.319 nan 8.360 nan 0.000 0.453 50 Y N -1.916 118.424 120.300 0.066 0.000 2.485 50 Y HA 0.468 5.017 4.550 -0.000 0.000 0.345 50 Y C 0.837 176.739 175.900 0.004 0.000 0.998 50 Y CA -0.890 57.224 58.100 0.025 0.000 1.059 50 Y CB 1.935 40.416 38.460 0.035 0.000 1.234 50 Y HN -0.132 nan 8.280 nan 0.000 0.461 51 G N 0.624 109.521 108.800 0.162 0.000 3.496 51 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.273 51 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.273 51 G C -0.536 174.400 174.900 0.061 0.000 1.279 51 G CA -0.133 45.008 45.100 0.070 0.000 1.041 51 G HN 0.477 nan 8.290 nan 0.000 0.539 52 D N 0.982 121.436 120.400 0.090 0.000 2.313 52 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 52 D C 1.071 177.387 176.300 0.027 0.000 1.142 52 D CA -0.202 53.820 54.000 0.038 0.000 0.847 52 D CB 1.250 42.053 40.800 0.006 0.000 1.082 52 D HN 0.083 nan 8.370 nan 0.000 0.480 53 T N -0.405 114.154 114.554 0.008 0.000 3.228 53 T HA 0.056 4.406 4.350 -0.000 0.000 0.278 53 T C 1.572 176.269 174.700 -0.004 0.000 1.014 53 T CA 0.056 62.156 62.100 -0.000 0.000 0.904 53 T CB -0.075 68.788 68.868 -0.007 0.000 1.110 53 T HN 0.348 nan 8.240 nan 0.000 0.541 54 T N 0.650 115.200 114.554 -0.006 0.000 2.622 54 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 54 T C 1.294 175.991 174.700 -0.006 0.000 1.047 54 T CA 1.505 63.600 62.100 -0.009 0.000 1.159 54 T CB -0.693 68.166 68.868 -0.014 0.000 0.863 54 T HN 0.430 nan 8.240 nan 0.000 0.422 55 N N 2.065 120.763 118.700 -0.003 0.000 3.209 55 N HA 0.403 5.143 4.740 -0.000 0.000 0.309 55 N C 0.749 176.259 175.510 0.001 0.000 1.384 55 N CA 0.723 53.772 53.050 -0.000 0.000 1.173 55 N CB -0.464 38.024 38.487 0.002 0.000 1.460 55 N HN 0.795 nan 8.380 nan 0.000 0.534 56 G N 0.441 109.239 108.800 -0.004 0.000 2.547 56 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.271 56 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.271 56 G C 0.931 175.822 174.900 -0.014 0.000 1.209 56 G CA 0.053 45.148 45.100 -0.008 0.000 0.959 56 G HN 0.468 nan 8.290 nan 0.000 0.563 57 c N 0.952 119.537 118.600 -0.024 0.000 2.539 57 c HA 0.245 4.815 4.570 -0.000 0.000 0.268 57 c C 2.956 177.030 174.090 -0.027 0.000 1.395 57 c CA 1.371 57.671 56.329 -0.050 0.000 1.757 57 c CB -1.056 41.401 42.510 -0.088 0.000 1.851 57 c HN 0.532 nan 8.230 nan 0.000 0.545 58 M N 0.783 120.388 119.600 0.008 0.000 2.394 58 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 58 M C 2.036 178.375 176.300 0.065 0.000 1.073 58 M CA 1.186 56.511 55.300 0.041 0.000 1.111 58 M CB -1.203 31.420 32.600 0.038 0.000 1.401 58 M HN 0.307 nan 8.290 nan 0.000 0.448 59 S N 0.096 115.825 115.700 0.049 0.000 2.555 59 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 59 S C 1.764 176.443 174.600 0.131 0.000 0.978 59 S CA 1.244 59.482 58.200 0.063 0.000 0.934 59 S CB -0.822 62.393 63.200 0.026 0.000 0.766 59 S HN 0.644 nan 8.310 nan 0.000 0.533 60 T N -0.767 113.868 114.554 0.135 0.000 3.118 60 T HA 0.439 4.789 4.350 -0.000 0.000 0.260 60 T C 1.272 176.167 174.700 0.325 0.000 1.139 60 T CA 0.442 62.661 62.100 0.199 0.000 1.085 60 T CB -0.537 68.371 68.868 0.067 0.000 0.934 60 T HN 0.667 nan 8.240 nan 0.000 0.518 61 G N 1.308 110.301 108.800 0.322 0.000 2.584 61 G HA2 0.194 4.154 3.960 -0.000 0.000 0.229 61 G HA3 0.194 4.154 3.960 -0.000 0.000 0.229 61 G C 0.115 175.170 174.900 0.258 0.000 1.320 61 G CA -0.277 45.009 45.100 0.310 0.000 0.891 61 G HN 1.127 nan 8.290 nan 0.000 0.573 62 A N -1.061 121.802 122.820 0.072 0.000 2.257 62 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 62 A C 0.493 177.938 177.584 -0.231 0.000 1.201 62 A CA 0.317 52.291 52.037 -0.106 0.000 0.863 62 A CB 0.035 18.911 19.000 -0.207 0.000 1.256 62 A HN 1.031 nan 8.150 nan 0.000 0.506 63 H N -1.025 117.743 119.070 -0.503 0.000 2.815 63 H HA 0.137 4.693 4.556 -0.000 0.000 0.350 63 H C -0.497 174.661 175.328 -0.284 0.000 1.080 63 H CA -0.288 55.471 56.048 -0.481 0.000 1.433 63 H CB 0.350 29.906 29.762 -0.343 0.000 1.432 63 H HN 0.496 nan 8.280 nan 0.000 0.592 64 F N 3.332 123.191 119.950 -0.151 0.000 2.590 64 F HA -0.068 4.459 4.527 -0.000 0.000 0.389 64 F C 0.284 176.010 175.800 -0.122 0.000 1.049 64 F CA -0.146 57.765 58.000 -0.148 0.000 1.199 64 F CB -0.005 38.940 39.000 -0.093 0.000 1.058 64 F HN 0.499 nan 8.300 nan 0.000 0.556 65 N N 7.667 126.012 118.700 -0.592 0.000 2.687 65 N HA 0.336 5.076 4.740 -0.000 0.000 0.275 65 N C -2.229 172.996 175.510 -0.475 0.000 1.789 65 N CA -1.620 51.144 53.050 -0.476 0.000 0.806 65 N CB 0.554 38.809 38.487 -0.387 0.000 1.256 65 N HN 0.189 nan 8.380 nan 0.000 0.500 66 P HA 0.018 nan 4.420 nan 0.000 0.218 66 P C 0.336 177.507 177.300 -0.215 0.000 1.149 66 P CA 1.033 63.876 63.100 -0.428 0.000 0.817 66 P CB 0.362 31.795 31.700 -0.446 0.000 0.785 67 N N -0.361 118.230 118.700 -0.182 0.000 2.322 67 N HA 0.039 4.779 4.740 -0.000 0.000 0.194 67 N C -0.140 175.332 175.510 -0.064 0.000 1.126 67 N CA 0.067 53.059 53.050 -0.096 0.000 0.845 67 N CB -0.233 38.209 38.487 -0.075 0.000 0.976 67 N HN 0.158 nan 8.380 nan 0.000 0.475 68 K N 0.706 121.061 120.400 -0.074 0.000 3.278 68 K HA -0.181 4.139 4.320 -0.000 0.000 0.270 68 K C -0.331 176.270 176.600 0.002 0.000 0.955 68 K CA 0.542 56.805 56.287 -0.040 0.000 0.723 68 K CB -1.615 30.861 32.500 -0.040 0.000 1.382 68 K HN 0.303 nan 8.250 nan 0.000 0.461 69 L N -0.728 120.522 121.223 0.046 0.000 2.491 69 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 69 L C 1.356 178.279 176.870 0.090 0.000 1.053 69 L CA -1.005 53.858 54.840 0.039 0.000 0.858 69 L CB 1.089 43.143 42.059 -0.009 0.000 1.519 69 L HN 0.244 nan 8.230 nan 0.000 0.508 70 T N -3.848 110.687 114.554 -0.032 0.000 2.897 70 T HA 0.270 4.620 4.350 -0.000 0.000 0.278 70 T C -0.279 174.146 174.700 -0.457 0.000 0.981 70 T CA -0.533 61.515 62.100 -0.087 0.000 0.973 70 T CB 1.013 69.857 68.868 -0.041 0.000 1.092 70 T HN 0.494 nan 8.240 nan 0.000 0.543 71 H N -0.817 117.923 119.070 -0.550 0.000 2.815 71 H HA 0.541 5.097 4.556 -0.000 0.000 0.350 71 H C 0.474 175.625 175.328 -0.294 0.000 1.080 71 H CA 1.509 57.203 56.048 -0.589 0.000 1.433 71 H CB -0.063 29.550 29.762 -0.248 0.000 1.432 71 H HN 1.062 nan 8.280 nan 0.000 0.592 72 G N 1.413 109.736 108.800 -0.794 0.000 2.682 72 G HA2 0.579 4.539 3.960 -0.000 0.000 0.303 72 G HA3 0.579 4.539 3.960 -0.000 0.000 0.303 72 G C -1.379 173.239 174.900 -0.471 0.000 1.341 72 G CA -0.388 44.424 45.100 -0.480 0.000 0.784 72 G HN 0.868 nan 8.290 nan 0.000 0.497 73 A N -0.361 122.325 122.820 -0.222 0.000 2.271 73 A HA 0.761 5.081 4.320 -0.000 0.000 0.288 73 A C -1.347 176.183 177.584 -0.091 0.000 1.094 73 A CA -1.115 50.850 52.037 -0.121 0.000 0.828 73 A CB 0.776 19.742 19.000 -0.056 0.000 1.091 73 A HN 0.311 nan 8.150 nan 0.000 0.493 74 P HA -0.068 nan 4.420 nan 0.000 0.218 74 P C 1.319 178.608 177.300 -0.020 0.000 1.149 74 P CA 1.853 64.945 63.100 -0.014 0.000 0.817 74 P CB 0.162 31.875 31.700 0.021 0.000 0.785 75 G N -1.589 107.199 108.800 -0.020 0.000 2.880 75 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.209 75 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.209 75 G C 0.187 175.071 174.900 -0.028 0.000 1.157 75 G CA -0.011 45.078 45.100 -0.017 0.000 0.779 75 G HN 0.188 nan 8.290 nan 0.000 0.539 76 D N 0.092 120.465 120.400 -0.045 0.000 2.344 76 D HA 0.238 4.878 4.640 -0.000 0.000 0.244 76 D C 1.189 177.458 176.300 -0.052 0.000 1.134 76 D CA -0.375 53.593 54.000 -0.054 0.000 0.930 76 D CB 1.042 41.793 40.800 -0.081 0.000 1.175 76 D HN -0.092 nan 8.370 nan 0.000 0.437 77 E N 0.308 120.480 120.200 -0.047 0.000 2.060 77 E HA 0.077 4.426 4.350 -0.000 0.000 0.189 77 E C 0.586 177.154 176.600 -0.054 0.000 0.974 77 E CA 0.406 56.782 56.400 -0.042 0.000 0.808 77 E CB 0.204 29.884 29.700 -0.032 0.000 0.768 77 E HN 0.443 nan 8.360 nan 0.000 0.453 78 I N 3.328 123.859 120.570 -0.065 0.000 2.329 78 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 78 I C 0.090 176.125 176.117 -0.136 0.000 1.109 78 I CA 0.042 61.293 61.300 -0.083 0.000 1.297 78 I CB -0.034 37.923 38.000 -0.072 0.000 1.433 78 I HN -0.017 nan 8.210 nan 0.000 0.509 79 R N 2.868 123.278 120.500 -0.150 0.000 2.687 79 R HA 0.413 4.753 4.340 -0.000 0.000 0.265 79 R C -1.301 174.909 176.300 -0.149 0.000 1.048 79 R CA -1.074 54.887 56.100 -0.233 0.000 0.884 79 R CB 0.828 31.019 30.300 -0.181 0.000 1.258 79 R HN 0.364 nan 8.270 nan 0.000 0.469 80 H N 0.316 119.345 119.070 -0.069 0.000 2.790 80 H HA 0.224 4.780 4.556 -0.000 0.000 0.358 80 H C 1.209 176.500 175.328 -0.063 0.000 1.103 80 H CA 0.145 56.155 56.048 -0.063 0.000 1.426 80 H CB 1.431 31.198 29.762 0.009 0.000 1.424 80 H HN 0.818 nan 8.280 nan 0.000 0.599 81 A N 2.944 125.780 122.820 0.027 0.000 1.948 81 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 81 A C 2.394 180.062 177.584 0.141 0.000 1.177 81 A CA 1.780 53.842 52.037 0.041 0.000 0.636 81 A CB -0.954 18.020 19.000 -0.044 0.000 0.815 81 A HN 0.886 nan 8.150 nan 0.000 0.449 82 G N -0.750 108.154 108.800 0.174 0.000 3.026 82 G HA2 0.177 4.137 3.960 -0.000 0.000 0.208 82 G HA3 0.177 4.137 3.960 -0.000 0.000 0.208 82 G C -0.433 174.508 174.900 0.067 0.000 1.169 82 G CA 0.053 45.238 45.100 0.142 0.000 0.788 82 G HN 0.360 nan 8.290 nan 0.000 0.533 83 D N 0.983 121.427 120.400 0.073 0.000 2.383 83 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 83 D C 1.295 177.653 176.300 0.095 0.000 1.263 83 D CA -0.007 54.032 54.000 0.065 0.000 0.936 83 D CB 1.218 41.968 40.800 -0.082 0.000 1.053 83 D HN 0.134 nan 8.370 nan 0.000 0.507 84 L N 1.111 122.427 121.223 0.155 0.000 2.607 84 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 84 L C 1.537 178.508 176.870 0.168 0.000 1.123 84 L CA 0.010 54.938 54.840 0.145 0.000 0.890 84 L CB -0.224 41.934 42.059 0.165 0.000 1.103 84 L HN 0.560 nan 8.230 nan 0.000 0.468 85 G N 0.729 109.641 108.800 0.187 0.000 2.503 85 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 85 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 85 G C -0.401 174.588 174.900 0.148 0.000 1.179 85 G CA -0.541 44.653 45.100 0.157 0.000 0.944 85 G HN 0.211 nan 8.290 nan 0.000 0.580 86 N N -0.081 118.688 118.700 0.116 0.000 2.384 86 N HA 0.664 5.404 4.740 -0.000 0.000 0.301 86 N C -1.005 174.550 175.510 0.073 0.000 1.133 86 N CA -0.428 52.683 53.050 0.102 0.000 0.853 86 N CB 1.921 40.456 38.487 0.080 0.000 1.241 86 N HN 0.397 nan 8.380 nan 0.000 0.502 87 I N 1.240 121.848 120.570 0.064 0.000 2.441 87 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 87 I C -0.427 175.713 176.117 0.038 0.000 0.994 87 I CA -0.907 60.381 61.300 -0.019 0.000 1.144 87 I CB 1.762 39.673 38.000 -0.148 0.000 1.314 87 I HN 0.150 nan 8.210 nan 0.000 0.445 88 V N 6.339 126.258 119.914 0.008 0.000 2.370 88 V HA 0.650 4.770 4.120 -0.000 0.000 0.279 88 V C 0.280 176.393 176.094 0.032 0.000 1.029 88 V CA -0.865 61.458 62.300 0.038 0.000 0.870 88 V CB 1.148 32.982 31.823 0.018 0.000 0.984 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 A N 5.025 127.897 122.820 0.087 0.000 2.316 89 A HA 0.544 4.863 4.320 -0.000 0.000 0.311 89 A C 0.652 178.259 177.584 0.038 0.000 1.339 89 A CA -0.690 51.377 52.037 0.049 0.000 0.960 89 A CB -0.244 18.804 19.000 0.079 0.000 1.152 89 A HN 1.013 nan 8.150 nan 0.000 0.547 90 N N 2.629 121.334 118.700 0.009 0.000 2.149 90 N HA 0.053 4.793 4.740 -0.000 0.000 0.215 90 N C 1.212 176.730 175.510 0.013 0.000 1.357 90 N CA 0.639 53.693 53.050 0.007 0.000 0.869 90 N CB 0.090 38.575 38.487 -0.004 0.000 1.063 90 N HN 0.500 nan 8.380 nan 0.000 0.439 91 A N -0.921 121.904 122.820 0.009 0.000 1.902 91 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 91 A C 1.481 179.070 177.584 0.008 0.000 1.181 91 A CA 1.663 53.706 52.037 0.010 0.000 0.623 91 A CB -0.723 18.281 19.000 0.007 0.000 0.818 91 A HN 0.742 nan 8.150 nan 0.000 0.443 92 D N -0.980 119.420 120.400 0.001 0.000 2.378 92 D HA 0.157 4.796 4.640 -0.000 0.000 0.227 92 D C 1.291 177.587 176.300 -0.006 0.000 1.012 92 D CA 1.189 55.187 54.000 -0.003 0.000 0.905 92 D CB -0.116 40.679 40.800 -0.008 0.000 0.895 92 D HN 0.663 nan 8.370 nan 0.000 0.532 93 G N 0.129 108.926 108.800 -0.004 0.000 2.132 93 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.228 93 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.228 93 G C 0.141 175.020 174.900 -0.036 0.000 1.000 93 G CA 0.069 45.163 45.100 -0.011 0.000 0.693 93 G HN 0.259 nan 8.290 nan 0.000 0.515 94 V N 0.333 120.227 119.914 -0.032 0.000 2.459 94 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 94 V C 0.444 176.506 176.094 -0.053 0.000 1.029 94 V CA -0.214 62.057 62.300 -0.048 0.000 0.874 94 V CB 1.798 33.598 31.823 -0.038 0.000 0.985 94 V HN 1.245 nan 8.190 nan 0.000 0.438 95 A N 4.187 126.958 122.820 -0.081 0.000 2.285 95 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 95 A C -0.382 177.137 177.584 -0.108 0.000 1.266 95 A CA -0.482 51.500 52.037 -0.093 0.000 0.832 95 A CB 0.529 19.454 19.000 -0.125 0.000 1.163 95 A HN 0.827 nan 8.150 nan 0.000 0.499 96 E N 0.946 121.096 120.200 -0.083 0.000 2.210 96 E HA 0.636 4.986 4.350 -0.000 0.000 0.266 96 E C -1.518 175.036 176.600 -0.076 0.000 0.883 96 E CA -0.532 55.819 56.400 -0.081 0.000 0.761 96 E CB 2.437 32.103 29.700 -0.056 0.000 1.156 96 E HN 0.563 nan 8.360 nan 0.000 0.412 97 V N 2.139 122.002 119.914 -0.086 0.000 3.234 97 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 97 V C -1.728 174.330 176.094 -0.060 0.000 1.580 97 V CA -0.380 61.879 62.300 -0.068 0.000 1.032 97 V CB 2.572 34.350 31.823 -0.075 0.000 1.203 97 V HN 0.681 nan 8.190 nan 0.000 0.459 98 T N 6.200 120.735 114.554 -0.032 0.000 2.792 98 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 98 T C -0.669 174.033 174.700 0.003 0.000 0.990 98 T CA -0.256 61.836 62.100 -0.013 0.000 0.960 98 T CB 0.971 69.835 68.868 -0.006 0.000 0.939 98 T HN 0.582 nan 8.240 nan 0.000 0.439 99 L N 2.614 123.850 121.223 0.022 0.000 2.330 99 L HA 0.837 5.177 4.340 -0.000 0.000 0.271 99 L C -0.569 176.328 176.870 0.045 0.000 1.013 99 L CA -1.281 53.585 54.840 0.043 0.000 0.816 99 L CB 1.823 43.931 42.059 0.082 0.000 1.287 99 L HN 0.279 nan 8.230 nan 0.000 0.435 100 V N 0.501 120.440 119.914 0.041 0.000 2.680 100 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 100 V C -1.186 174.934 176.094 0.042 0.000 1.052 100 V CA -0.384 61.939 62.300 0.038 0.000 0.908 100 V CB 2.163 34.002 31.823 0.026 0.000 1.001 100 V HN 0.776 nan 8.190 nan 0.000 0.431 101 D N 1.678 122.104 120.400 0.043 0.000 2.661 101 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 101 D C 0.369 176.693 176.300 0.039 0.000 1.210 101 D CA -0.471 53.555 54.000 0.044 0.000 0.826 101 D CB 1.879 42.713 40.800 0.057 0.000 1.542 101 D HN 0.315 nan 8.370 nan 0.000 0.447 102 N N 0.396 119.117 118.700 0.035 0.000 2.368 102 N HA -0.010 4.730 4.740 -0.000 0.000 0.176 102 N C 0.447 175.982 175.510 0.042 0.000 1.021 102 N CA 0.753 53.823 53.050 0.032 0.000 0.888 102 N CB 0.313 38.813 38.487 0.022 0.000 0.995 102 N HN 0.500 nan 8.380 nan 0.000 0.437 103 Q N 0.438 120.270 119.800 0.053 0.000 2.220 103 Q HA 0.245 4.585 4.340 -0.000 0.000 0.205 103 Q C 0.155 176.230 176.000 0.125 0.000 0.865 103 Q CA 0.056 55.902 55.803 0.072 0.000 0.960 103 Q CB 0.498 29.268 28.738 0.054 0.000 1.097 103 Q HN 0.405 nan 8.270 nan 0.000 0.493 104 I N -2.467 118.163 120.570 0.102 0.000 2.833 104 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 104 I C -2.860 173.291 176.117 0.057 0.000 1.287 104 I CA -2.580 58.779 61.300 0.099 0.000 1.046 104 I CB 0.547 38.591 38.000 0.073 0.000 1.612 104 I HN -0.270 nan 8.210 nan 0.000 0.585 105 P HA 0.224 nan 4.420 nan 0.000 0.272 105 P C 0.400 177.710 177.300 0.017 0.000 1.240 105 P CA -0.197 62.926 63.100 0.039 0.000 0.791 105 P CB 1.113 32.842 31.700 0.048 0.000 0.978 106 L N -0.666 120.563 121.223 0.011 0.000 2.667 106 L HA 0.203 4.543 4.340 -0.000 0.000 0.232 106 L C 0.618 177.488 176.870 0.001 0.000 1.138 106 L CA 0.270 55.110 54.840 -0.001 0.000 0.921 106 L CB -0.467 41.592 42.059 -0.000 0.000 1.180 106 L HN 0.478 nan 8.230 nan 0.000 0.487 107 T N -3.107 111.453 114.554 0.010 0.000 2.812 107 T HA 0.785 5.134 4.350 -0.000 0.000 0.294 107 T C 0.171 174.884 174.700 0.022 0.000 1.159 107 T CA -0.258 61.850 62.100 0.013 0.000 1.008 107 T CB 2.228 71.103 68.868 0.013 0.000 1.289 107 T HN 0.192 nan 8.240 nan 0.000 0.514 108 G N 1.045 109.858 108.800 0.023 0.000 2.725 108 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.220 108 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.220 108 G C -2.219 172.705 174.900 0.041 0.000 1.357 108 G CA -0.215 44.903 45.100 0.030 0.000 0.866 108 G HN 0.756 nan 8.290 nan 0.000 0.548 109 P HA 0.060 nan 4.420 nan 0.000 0.219 109 P C 1.124 178.486 177.300 0.105 0.000 1.150 109 P CA 1.198 64.335 63.100 0.063 0.000 0.814 109 P CB 0.033 31.765 31.700 0.053 0.000 0.787 110 N N -0.903 117.871 118.700 0.123 0.000 2.295 110 N HA 0.043 4.783 4.740 -0.000 0.000 0.221 110 N C 0.036 175.646 175.510 0.166 0.000 1.129 110 N CA 0.102 53.293 53.050 0.234 0.000 0.836 110 N CB -0.491 38.129 38.487 0.222 0.000 1.040 110 N HN -0.001 nan 8.380 nan 0.000 0.494 111 S N 0.232 115.967 115.700 0.059 0.000 2.558 111 S HA 0.033 4.503 4.470 -0.000 0.000 0.288 111 S C 1.355 175.871 174.600 -0.139 0.000 1.318 111 S CA -0.342 57.849 58.200 -0.016 0.000 1.056 111 S CB 0.566 63.759 63.200 -0.013 0.000 0.853 111 S HN 0.200 nan 8.310 nan 0.000 0.505 112 V N 3.401 123.217 119.914 -0.164 0.000 3.542 112 V HA 0.398 4.517 4.120 -0.000 0.000 0.296 112 V C 0.265 176.257 176.094 -0.170 0.000 1.364 112 V CA -0.324 61.807 62.300 -0.281 0.000 1.118 112 V CB -0.150 31.518 31.823 -0.257 0.000 0.972 112 V HN 0.554 nan 8.190 nan 0.000 0.430 113 V N 2.741 122.593 119.914 -0.103 0.000 2.529 113 V HA 0.582 4.702 4.120 -0.000 0.000 0.292 113 V C 1.664 177.717 176.094 -0.068 0.000 1.028 113 V CA 1.295 63.556 62.300 -0.066 0.000 1.074 113 V CB -0.106 31.694 31.823 -0.038 0.000 0.958 113 V HN 0.915 nan 8.190 nan 0.000 0.481 114 G N 4.297 113.065 108.800 -0.053 0.000 2.175 114 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.244 114 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.244 114 G C 0.355 175.230 174.900 -0.041 0.000 0.982 114 G CA 0.198 45.278 45.100 -0.034 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.527 115 R N 0.021 120.466 120.500 -0.092 0.000 2.730 115 R HA 0.835 5.175 4.340 -0.000 0.000 0.228 115 R C 0.186 176.450 176.300 -0.061 0.000 1.312 115 R CA -0.084 55.953 56.100 -0.105 0.000 1.093 115 R CB 0.842 30.985 30.300 -0.263 0.000 1.583 115 R HN 0.594 nan 8.270 nan 0.000 0.535 116 A N 0.808 123.604 122.820 -0.039 0.000 2.355 116 A HA 0.594 4.914 4.320 -0.000 0.000 0.324 116 A C -0.898 176.659 177.584 -0.046 0.000 1.117 116 A CA -0.712 51.307 52.037 -0.030 0.000 0.785 116 A CB 1.003 19.993 19.000 -0.017 0.000 1.254 116 A HN 0.460 nan 8.150 nan 0.000 0.453 117 L N 1.786 122.964 121.223 -0.074 0.000 2.295 117 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 117 L C -0.882 175.894 176.870 -0.157 0.000 1.035 117 L CA -0.745 54.012 54.840 -0.138 0.000 0.806 117 L CB 1.806 43.802 42.059 -0.105 0.000 1.214 117 L HN 0.448 nan 8.230 nan 0.000 0.426 118 V N 3.940 123.714 119.914 -0.234 0.000 2.540 118 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 118 V C -0.332 175.627 176.094 -0.225 0.000 1.035 118 V CA -0.744 61.371 62.300 -0.308 0.000 0.873 118 V CB 2.377 33.810 31.823 -0.651 0.000 0.992 118 V HN 0.447 nan 8.190 nan 0.000 0.428 119 V N 5.050 124.897 119.914 -0.110 0.000 2.472 119 V HA 0.554 4.673 4.120 -0.000 0.000 0.290 119 V C -0.200 175.828 176.094 -0.110 0.000 1.037 119 V CA -0.131 62.188 62.300 0.031 0.000 0.908 119 V CB 1.179 33.062 31.823 0.100 0.000 0.985 119 V HN 0.905 nan 8.190 nan 0.000 0.454 120 H N 3.739 122.888 119.070 0.132 0.000 2.570 120 H HA 0.329 4.885 4.556 -0.000 0.000 0.342 120 H C 0.569 176.042 175.328 0.242 0.000 1.245 120 H CA -0.020 56.124 56.048 0.159 0.000 1.318 120 H CB 1.853 31.725 29.762 0.183 0.000 1.694 120 H HN 0.818 nan 8.280 nan 0.000 0.592 121 E N 0.648 121.053 120.200 0.341 0.000 2.122 121 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 121 E C -0.166 176.540 176.600 0.177 0.000 0.977 121 E CA 0.447 57.011 56.400 0.272 0.000 0.820 121 E CB 0.421 30.222 29.700 0.168 0.000 0.770 121 E HN 0.349 nan 8.360 nan 0.000 0.462 122 L N 0.760 122.050 121.223 0.113 0.000 2.256 122 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 122 L C 0.174 177.027 176.870 -0.028 0.000 1.022 122 L CA -1.079 53.749 54.840 -0.019 0.000 0.828 122 L CB 1.399 43.459 42.059 0.001 0.000 1.374 122 L HN -0.008 nan 8.230 nan 0.000 0.436 123 E N 1.084 121.244 120.200 -0.066 0.000 2.414 123 E HA -0.063 4.287 4.350 -0.000 0.000 0.263 123 E C -1.011 175.612 176.600 0.038 0.000 1.000 123 E CA -0.416 55.971 56.400 -0.023 0.000 0.914 123 E CB 0.805 30.487 29.700 -0.030 0.000 0.948 123 E HN 0.424 nan 8.360 nan 0.000 0.444 124 D N 3.190 123.646 120.400 0.094 0.000 2.348 124 D HA -0.035 4.605 4.640 -0.000 0.000 0.253 124 D C 0.167 176.550 176.300 0.138 0.000 1.161 124 D CA -0.397 53.703 54.000 0.166 0.000 0.876 124 D CB 1.050 42.036 40.800 0.311 0.000 1.160 124 D HN 0.503 nan 8.370 nan 0.000 0.459 125 D N 3.110 123.583 120.400 0.122 0.000 2.340 125 D HA -0.048 4.591 4.640 -0.000 0.000 0.220 125 D C 1.064 177.435 176.300 0.117 0.000 1.039 125 D CA -0.243 53.814 54.000 0.094 0.000 0.866 125 D CB -0.204 40.631 40.800 0.059 0.000 0.913 125 D HN 0.292 nan 8.370 nan 0.000 0.523 126 L N -1.018 120.320 121.223 0.190 0.000 4.696 126 L HA -0.160 4.180 4.340 -0.000 0.000 0.425 126 L C 1.660 178.550 176.870 0.034 0.000 1.115 126 L CA 0.975 55.860 54.840 0.075 0.000 0.996 126 L CB -1.832 40.245 42.059 0.030 0.000 2.077 126 L HN 0.484 nan 8.230 nan 0.000 0.792 127 G N -2.170 106.728 108.800 0.164 0.000 2.284 127 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.230 127 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.230 127 G C 0.786 175.719 174.900 0.056 0.000 1.021 127 G CA 0.209 45.372 45.100 0.106 0.000 0.619 127 G HN 0.308 nan 8.290 nan 0.000 0.510 128 K N 1.658 122.083 120.400 0.042 0.000 2.589 128 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 128 K C 1.784 178.407 176.600 0.039 0.000 1.029 128 K CA 0.673 56.978 56.287 0.030 0.000 1.177 128 K CB 0.182 32.693 32.500 0.018 0.000 0.902 128 K HN 0.509 nan 8.250 nan 0.000 0.501 129 G N 0.612 109.445 108.800 0.055 0.000 2.986 129 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 129 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 129 G C 0.889 175.834 174.900 0.074 0.000 1.156 129 G CA 0.078 45.216 45.100 0.064 0.000 0.763 129 G HN 0.362 nan 8.290 nan 0.000 0.547 130 G N 0.172 109.010 108.800 0.064 0.000 2.395 130 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.300 130 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.300 130 G C 0.008 174.955 174.900 0.078 0.000 0.998 130 G CA 0.955 46.087 45.100 0.054 0.000 1.046 130 G HN 0.910 nan 8.290 nan 0.000 0.513 131 H N -1.880 117.189 119.070 -0.001 0.000 2.710 131 H HA 0.537 5.093 4.556 -0.000 0.000 0.361 131 H C 1.264 176.586 175.328 -0.011 0.000 1.175 131 H CA -0.238 55.806 56.048 -0.006 0.000 1.206 131 H CB 1.210 30.968 29.762 -0.007 0.000 1.750 131 H HN 0.093 nan 8.280 nan 0.000 0.553 132 E N 2.084 122.505 120.200 0.369 0.000 2.160 132 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 132 E C 1.039 177.739 176.600 0.166 0.000 0.991 132 E CA 1.189 57.725 56.400 0.227 0.000 0.810 132 E CB 0.121 29.915 29.700 0.157 0.000 0.742 132 E HN 0.681 nan 8.360 nan 0.000 0.466 133 L N -0.014 121.299 121.223 0.150 0.000 2.446 133 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 133 L C 2.420 179.216 176.870 -0.122 0.000 1.116 133 L CA 0.069 54.846 54.840 -0.103 0.000 0.844 133 L CB 0.043 41.910 42.059 -0.319 0.000 0.970 133 L HN 0.054 nan 8.230 nan 0.000 0.457 134 S N 0.332 116.010 115.700 -0.037 0.000 2.407 134 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 134 S C 1.734 176.345 174.600 0.018 0.000 1.036 134 S CA 1.357 59.556 58.200 -0.002 0.000 1.013 134 S CB -0.136 63.104 63.200 0.066 0.000 0.820 134 S HN 0.364 nan 8.310 nan 0.000 0.476 135 L N 0.523 121.753 121.223 0.011 0.000 2.607 135 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 135 L C 2.175 179.066 176.870 0.037 0.000 1.123 135 L CA 0.794 55.654 54.840 0.034 0.000 0.890 135 L CB -0.150 41.923 42.059 0.023 0.000 1.103 135 L HN 0.452 nan 8.230 nan 0.000 0.468 136 T N -5.905 108.621 114.554 -0.048 0.000 3.182 136 T HA -0.037 4.313 4.350 -0.000 0.000 0.244 136 T C 1.588 176.082 174.700 -0.344 0.000 0.981 136 T CA 0.815 62.863 62.100 -0.088 0.000 1.182 136 T CB -0.056 68.744 68.868 -0.114 0.000 1.043 136 T HN 0.138 nan 8.240 nan 0.000 0.424 137 T N -2.137 112.142 114.554 -0.458 0.000 2.985 137 T HA 0.501 4.851 4.350 -0.000 0.000 0.254 137 T C 1.890 176.168 174.700 -0.704 0.000 1.021 137 T CA 0.928 62.653 62.100 -0.624 0.000 0.957 137 T CB 0.009 68.652 68.868 -0.376 0.000 1.047 137 T HN 1.253 nan 8.240 nan 0.000 0.511 138 G N 2.453 110.833 108.800 -0.700 0.000 2.179 138 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.260 138 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.260 138 G C 0.268 175.056 174.900 -0.186 0.000 0.977 138 G CA 0.385 45.243 45.100 -0.402 0.000 0.641 138 G HN 1.020 nan 8.290 nan 0.000 0.533 139 N N -1.566 116.986 118.700 -0.246 0.000 2.738 139 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 139 N C 1.146 176.580 175.510 -0.126 0.000 1.047 139 N CA 0.890 53.802 53.050 -0.230 0.000 0.707 139 N CB -1.117 37.193 38.487 -0.296 0.000 0.937 139 N HN 1.532 nan 8.380 nan 0.000 0.545 140 A N 0.629 123.381 122.820 -0.114 0.000 2.275 140 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 140 A C 1.417 179.016 177.584 0.025 0.000 1.201 140 A CA 1.322 53.334 52.037 -0.042 0.000 0.843 140 A CB -0.062 18.890 19.000 -0.079 0.000 0.873 140 A HN 1.241 nan 8.150 nan 0.000 0.492 141 G N -1.161 107.644 108.800 0.009 0.000 2.642 141 G HA2 0.207 4.167 3.960 -0.000 0.000 0.231 141 G HA3 0.207 4.167 3.960 -0.000 0.000 0.231 141 G C 0.580 175.579 174.900 0.165 0.000 1.338 141 G CA -0.301 44.840 45.100 0.069 0.000 0.883 141 G HN 1.442 nan 8.290 nan 0.000 0.570 142 G N -0.700 108.191 108.800 0.151 0.000 2.716 142 G HA2 0.480 4.440 3.960 -0.000 0.000 0.251 142 G HA3 0.480 4.440 3.960 -0.000 0.000 0.251 142 G C 0.258 175.284 174.900 0.211 0.000 1.224 142 G CA 0.046 45.242 45.100 0.160 0.000 0.891 142 G HN 0.762 nan 8.290 nan 0.000 0.561 143 R N 0.584 121.146 120.500 0.103 0.000 2.215 143 R HA 0.294 4.634 4.340 -0.000 0.000 0.336 143 R C 0.958 177.230 176.300 -0.046 0.000 0.996 143 R CA -0.514 55.561 56.100 -0.041 0.000 0.847 143 R CB 1.321 31.560 30.300 -0.101 0.000 1.127 143 R HN 0.395 nan 8.270 nan 0.000 0.465 144 L N 1.480 122.670 121.223 -0.055 0.000 2.162 144 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 144 L C 0.714 177.551 176.870 -0.055 0.000 1.086 144 L CA 0.666 55.487 54.840 -0.032 0.000 0.778 144 L CB 0.138 42.186 42.059 -0.018 0.000 0.928 144 L HN 0.678 nan 8.230 nan 0.000 0.446 145 A N -1.356 121.412 122.820 -0.086 0.000 2.599 145 A HA 0.580 4.899 4.320 -0.000 0.000 0.294 145 A C -1.295 176.231 177.584 -0.098 0.000 1.055 145 A CA -0.611 51.382 52.037 -0.074 0.000 0.683 145 A CB 0.968 19.938 19.000 -0.051 0.000 1.278 145 A HN 0.204 nan 8.150 nan 0.000 0.412 146 c N -0.746 117.806 118.600 -0.080 0.000 3.288 146 c HA 1.060 5.630 4.570 -0.000 0.000 0.318 146 c C 0.130 174.191 174.090 -0.049 0.000 1.356 146 c CA -0.130 56.147 56.329 -0.087 0.000 1.359 146 c CB 1.234 43.664 42.510 -0.132 0.000 1.688 146 c HN 2.374 nan 8.230 nan 0.000 0.467 147 G N 0.012 108.788 108.800 -0.040 0.000 2.718 147 G HA2 0.629 4.589 3.960 -0.000 0.000 0.295 147 G HA3 0.629 4.589 3.960 -0.000 0.000 0.295 147 G C -1.442 173.444 174.900 -0.022 0.000 1.421 147 G CA -0.541 44.545 45.100 -0.023 0.000 0.902 147 G HN 1.176 nan 8.290 nan 0.000 0.501 148 V N 0.773 120.678 119.914 -0.016 0.000 2.614 148 V HA 0.213 4.333 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 -0.535 61.756 62.300 -0.015 0.000 1.038 148 V CB 1.557 33.375 31.823 -0.009 0.000 0.980 148 V HN 0.500 nan 8.190 nan 0.000 0.481 149 V N 5.108 125.006 119.914 -0.026 0.000 2.397 149 V HA 0.425 4.545 4.120 -0.000 0.000 0.262 149 V C 0.936 177.018 176.094 -0.020 0.000 1.047 149 V CA 0.468 62.753 62.300 -0.025 0.000 1.003 149 V CB 0.374 32.171 31.823 -0.043 0.000 1.037 149 V HN 1.034 nan 8.190 nan 0.000 0.480 150 G N 4.509 113.302 108.800 -0.012 0.000 2.489 150 G HA2 0.678 4.638 3.960 -0.000 0.000 0.327 150 G HA3 0.678 4.638 3.960 -0.000 0.000 0.327 150 G C -0.677 174.219 174.900 -0.007 0.000 1.189 150 G CA -1.011 44.083 45.100 -0.010 0.000 0.962 150 G HN 0.578 nan 8.290 nan 0.000 0.486 151 L N 0.736 121.955 121.223 -0.006 0.000 2.439 151 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 151 L C 0.748 177.616 176.870 -0.002 0.000 1.179 151 L CA -0.187 54.650 54.840 -0.004 0.000 0.828 151 L CB 0.967 43.023 42.059 -0.004 0.000 1.106 151 L HN 0.647 nan 8.230 nan 0.000 0.467 152 T N -0.467 114.086 114.554 -0.001 0.000 2.838 152 T HA 0.679 5.028 4.350 -0.000 0.000 0.292 152 T C -2.518 172.182 174.700 0.000 0.000 1.113 152 T CA -1.361 60.739 62.100 -0.000 0.000 1.008 152 T CB 1.531 70.399 68.868 0.000 0.000 1.259 152 T HN 0.305 nan 8.240 nan 0.000 0.520 153 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