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_T 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 2.945 117.502 114.554 0.005 0.000 2.806 2 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 2 T C -0.082 174.621 174.700 0.005 0.000 0.966 2 T CA -0.123 61.980 62.100 0.006 0.000 1.060 2 T CB 0.642 69.513 68.868 0.005 0.000 0.927 2 T HN 0.435 nan 8.240 nan 0.000 0.485 3 K N 3.491 123.895 120.400 0.006 0.000 2.164 3 K HA 0.619 4.939 4.320 -0.000 0.000 0.258 3 K C -0.584 176.019 176.600 0.005 0.000 0.951 3 K CA -0.905 55.385 56.287 0.005 0.000 0.844 3 K CB 2.201 34.704 32.500 0.005 0.000 1.099 3 K HN 0.440 nan 8.250 nan 0.000 0.435 4 K N 0.485 120.888 120.400 0.004 0.000 2.426 4 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 4 K C -1.356 175.245 176.600 0.003 0.000 0.941 4 K CA -0.764 55.526 56.287 0.005 0.000 0.808 4 K CB 2.464 34.967 32.500 0.004 0.000 1.265 4 K HN 0.810 nan 8.250 nan 0.000 0.432 5 A N 1.201 124.023 122.820 0.004 0.000 2.556 5 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 5 A C -1.739 175.849 177.584 0.006 0.000 1.091 5 A CA -0.699 51.338 52.037 0.001 0.000 0.704 5 A CB 1.962 20.959 19.000 -0.004 0.000 1.300 5 A HN 0.407 nan 8.150 nan 0.000 0.406 6 V N -0.433 119.483 119.914 0.004 0.000 3.078 6 V HA 0.905 5.025 4.120 -0.000 0.000 0.311 6 V C -0.767 175.332 176.094 0.008 0.000 1.138 6 V CA 0.101 62.407 62.300 0.009 0.000 1.007 6 V CB 2.040 33.867 31.823 0.006 0.000 1.045 6 V HN 2.142 nan 8.190 nan 0.000 0.432 7 A N 4.427 127.257 122.820 0.017 0.000 2.381 7 A HA 0.783 5.103 4.320 -0.000 0.000 0.299 7 A C -1.300 176.294 177.584 0.016 0.000 1.049 7 A CA -0.468 51.578 52.037 0.015 0.000 0.715 7 A CB 1.798 20.812 19.000 0.024 0.000 1.222 7 A HN 1.031 nan 8.150 nan 0.000 0.428 8 V N 3.740 123.657 119.914 0.005 0.000 2.348 8 V HA 0.271 4.391 4.120 -0.000 0.000 0.270 8 V C -0.524 175.570 176.094 -0.001 0.000 1.037 8 V CA -0.356 61.945 62.300 0.002 0.000 0.872 8 V CB 0.745 32.566 31.823 -0.003 0.000 1.002 8 V HN 0.704 nan 8.190 nan 0.000 0.464 9 L N 6.889 128.113 121.223 0.003 0.000 2.290 9 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 9 L C 0.294 177.155 176.870 -0.015 0.000 1.078 9 L CA 0.482 55.320 54.840 -0.003 0.000 0.815 9 L CB 0.582 42.649 42.059 0.013 0.000 1.162 9 L HN 0.589 nan 8.230 nan 0.000 0.435 10 K N 1.501 121.888 120.400 -0.022 0.000 2.509 10 K HA 0.911 5.231 4.320 -0.000 0.000 0.266 10 K C -0.460 176.123 176.600 -0.028 0.000 0.987 10 K CA -0.983 55.291 56.287 -0.023 0.000 0.868 10 K CB 2.827 35.316 32.500 -0.018 0.000 1.421 10 K HN 0.689 nan 8.250 nan 0.000 0.444 11 G N 0.271 109.056 108.800 -0.025 0.000 2.489 11 G HA2 0.094 4.054 3.960 -0.000 0.000 0.305 11 G HA3 0.094 4.054 3.960 -0.000 0.000 0.305 11 G C -1.483 173.407 174.900 -0.017 0.000 1.311 11 G CA -0.725 44.359 45.100 -0.025 0.000 0.813 11 G HN 0.403 nan 8.290 nan 0.000 0.480 12 N N 1.397 120.088 118.700 -0.014 0.000 3.050 12 N HA 0.435 5.175 4.740 -0.000 0.000 0.289 12 N C 0.391 175.899 175.510 -0.004 0.000 1.209 12 N CA 0.710 53.756 53.050 -0.007 0.000 1.154 12 N CB 0.140 38.625 38.487 -0.003 0.000 1.444 12 N HN 0.879 nan 8.380 nan 0.000 0.529 13 S N 0.110 115.806 115.700 -0.006 0.000 3.930 13 S HA 0.198 4.668 4.470 -0.000 0.000 0.271 13 S C -0.528 174.067 174.600 -0.008 0.000 1.115 13 S CA -0.702 57.495 58.200 -0.004 0.000 1.564 13 S CB 0.835 64.034 63.200 -0.001 0.000 1.666 13 S HN 0.180 nan 8.310 nan 0.000 0.316 14 N N 0.294 118.987 118.700 -0.011 0.000 2.377 14 N HA 0.414 5.154 4.740 -0.000 0.000 0.259 14 N C -1.236 174.259 175.510 -0.024 0.000 1.332 14 N CA 0.140 53.181 53.050 -0.015 0.000 0.877 14 N CB 1.523 40.004 38.487 -0.011 0.000 1.299 14 N HN 0.424 nan 8.380 nan 0.000 0.501 15 V N 0.982 120.878 119.914 -0.030 0.000 2.394 15 V HA 0.384 4.504 4.120 -0.000 0.000 0.282 15 V C 0.150 176.221 176.094 -0.039 0.000 1.031 15 V CA -0.301 61.972 62.300 -0.045 0.000 0.881 15 V CB 2.022 33.812 31.823 -0.055 0.000 0.982 15 V HN 0.074 nan 8.190 nan 0.000 0.451 16 E N 1.959 122.134 120.200 -0.041 0.000 2.393 16 E HA 0.829 5.179 4.350 -0.000 0.000 0.273 16 E C -0.206 176.371 176.600 -0.038 0.000 0.918 16 E CA -0.568 55.812 56.400 -0.033 0.000 0.773 16 E CB 2.681 32.365 29.700 -0.027 0.000 1.275 16 E HN 0.883 nan 8.360 nan 0.000 0.451 17 G N -0.165 108.619 108.800 -0.028 0.000 2.559 17 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 17 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 17 G C -1.707 173.185 174.900 -0.014 0.000 1.424 17 G CA -0.462 44.620 45.100 -0.029 0.000 0.786 17 G HN 0.323 nan 8.290 nan 0.000 0.485 18 V N -0.506 119.399 119.914 -0.015 0.000 2.789 18 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 18 V C -0.594 175.503 176.094 0.006 0.000 1.073 18 V CA -0.723 61.576 62.300 -0.002 0.000 0.921 18 V CB 1.908 33.726 31.823 -0.008 0.000 1.009 18 V HN 0.727 nan 8.190 nan 0.000 0.426 19 V N 2.796 122.729 119.914 0.031 0.000 2.623 19 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 19 V C -0.021 176.100 176.094 0.045 0.000 1.054 19 V CA -0.446 61.887 62.300 0.055 0.000 0.882 19 V CB 2.337 34.245 31.823 0.142 0.000 1.002 19 V HN 1.046 nan 8.190 nan 0.000 0.424 20 T N 3.206 117.780 114.554 0.034 0.000 2.895 20 T HA 0.889 5.239 4.350 -0.000 0.000 0.283 20 T C -0.947 173.773 174.700 0.034 0.000 1.014 20 T CA -0.659 61.457 62.100 0.026 0.000 1.037 20 T CB 1.661 70.537 68.868 0.014 0.000 1.006 20 T HN 0.229 nan 8.240 nan 0.000 0.468 21 L N 2.319 123.558 121.223 0.027 0.000 2.381 21 L HA 0.812 5.152 4.340 -0.000 0.000 0.268 21 L C 0.024 176.905 176.870 0.019 0.000 0.997 21 L CA -0.572 54.285 54.840 0.028 0.000 0.818 21 L CB 2.407 44.482 42.059 0.026 0.000 1.310 21 L HN 1.081 nan 8.230 nan 0.000 0.416 22 S N 1.384 117.095 115.700 0.019 0.000 2.541 22 S HA 0.892 5.362 4.470 -0.000 0.000 0.271 22 S C -1.190 173.420 174.600 0.016 0.000 1.133 22 S CA -0.761 57.447 58.200 0.014 0.000 0.876 22 S CB 2.108 65.315 63.200 0.012 0.000 1.105 22 S HN 0.714 nan 8.310 nan 0.000 0.470 23 Q N 0.628 120.436 119.800 0.013 0.000 2.462 23 Q HA 0.624 4.964 4.340 -0.000 0.000 0.285 23 Q C -2.252 173.755 176.000 0.012 0.000 1.035 23 Q CA -0.884 54.927 55.803 0.014 0.000 0.799 23 Q CB 1.909 30.658 28.738 0.017 0.000 1.452 23 Q HN 0.673 nan 8.270 nan 0.000 0.404 24 D N 2.718 123.124 120.400 0.012 0.000 2.481 24 D HA 0.290 4.930 4.640 -0.000 0.000 0.246 24 D C -0.695 175.612 176.300 0.011 0.000 1.109 24 D CA -0.145 53.861 54.000 0.010 0.000 0.845 24 D CB 1.123 41.928 40.800 0.008 0.000 1.160 24 D HN 0.693 nan 8.370 nan 0.000 0.534 25 D N 1.647 122.054 120.400 0.011 0.000 3.496 25 D HA -0.259 4.381 4.640 -0.000 0.000 0.238 25 D C 0.575 176.883 176.300 0.013 0.000 1.707 25 D CA 0.455 54.461 54.000 0.011 0.000 1.150 25 D CB -0.651 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 1.117 121.525 120.400 0.013 0.000 2.392 26 D HA 0.136 4.776 4.640 -0.000 0.000 0.228 26 D C 1.054 177.364 176.300 0.016 0.000 1.003 26 D CA 1.219 55.228 54.000 0.015 0.000 0.917 26 D CB -0.484 40.324 40.800 0.013 0.000 0.890 26 D HN 0.580 nan 8.370 nan 0.000 0.532 27 G N 0.278 109.087 108.800 0.015 0.000 2.771 27 G HA2 0.200 4.160 3.960 -0.000 0.000 0.242 27 G HA3 0.200 4.160 3.960 -0.000 0.000 0.242 27 G C -2.244 172.667 174.900 0.018 0.000 1.233 27 G CA -0.910 44.199 45.100 0.015 0.000 0.858 27 G HN 0.180 nan 8.290 nan 0.000 0.591 28 P HA 0.266 nan 4.420 nan 0.000 0.274 28 P C -0.141 177.174 177.300 0.024 0.000 1.246 28 P CA -0.185 62.929 63.100 0.023 0.000 0.795 28 P CB 0.754 32.467 31.700 0.021 0.000 1.006 29 T N 0.928 115.500 114.554 0.030 0.000 2.767 29 T HA 0.349 4.699 4.350 -0.000 0.000 0.288 29 T C -0.130 174.591 174.700 0.035 0.000 0.963 29 T CA -0.278 61.841 62.100 0.031 0.000 1.019 29 T CB 0.022 68.911 68.868 0.036 0.000 0.923 29 T HN 0.205 nan 8.240 nan 0.000 0.468 30 T N 3.202 117.774 114.554 0.030 0.000 2.771 30 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 30 T C -0.095 174.628 174.700 0.039 0.000 0.954 30 T CA -0.502 61.617 62.100 0.031 0.000 1.045 30 T CB 0.718 69.599 68.868 0.022 0.000 0.917 30 T HN 0.322 nan 8.240 nan 0.000 0.484 31 V N 5.318 125.262 119.914 0.051 0.000 2.378 31 V HA 0.352 4.472 4.120 -0.000 0.000 0.288 31 V C -0.225 175.895 176.094 0.044 0.000 1.016 31 V CA -1.061 61.281 62.300 0.070 0.000 0.840 31 V CB 1.273 33.173 31.823 0.128 0.000 0.994 31 V HN 0.799 nan 8.190 nan 0.000 0.431 32 N N 4.098 122.815 118.700 0.028 0.000 2.437 32 N HA 0.471 5.211 4.740 -0.000 0.000 0.259 32 N C -0.821 174.676 175.510 -0.022 0.000 0.983 32 N CA -0.223 52.825 53.050 -0.003 0.000 0.937 32 N CB 2.457 40.942 38.487 -0.004 0.000 1.122 32 N HN 0.360 nan 8.380 nan 0.000 0.499 33 V N 2.627 122.495 119.914 -0.078 0.000 2.459 33 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 33 V C 0.271 176.285 176.094 -0.133 0.000 1.029 33 V CA -0.743 61.468 62.300 -0.147 0.000 0.874 33 V CB 1.878 33.484 31.823 -0.362 0.000 0.985 33 V HN 0.580 nan 8.190 nan 0.000 0.438 34 R N 4.991 125.427 120.500 -0.107 0.000 2.507 34 R HA 0.668 5.008 4.340 -0.000 0.000 0.298 34 R C -1.797 174.447 176.300 -0.092 0.000 1.087 34 R CA -0.403 55.641 56.100 -0.093 0.000 0.917 34 R CB 1.132 31.396 30.300 -0.060 0.000 1.173 34 R HN 0.743 nan 8.270 nan 0.000 0.472 35 I N 3.534 124.035 120.570 -0.116 0.000 2.465 35 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 35 I C 0.113 176.171 176.117 -0.099 0.000 1.014 35 I CA -0.802 60.432 61.300 -0.108 0.000 1.093 35 I CB 2.460 40.372 38.000 -0.147 0.000 1.267 35 I HN 0.639 nan 8.210 nan 0.000 0.431 36 T N 0.579 115.086 114.554 -0.078 0.000 2.942 36 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 36 T C 0.716 175.374 174.700 -0.069 0.000 1.044 36 T CA -0.003 62.057 62.100 -0.068 0.000 1.023 36 T CB 1.848 70.688 68.868 -0.047 0.000 1.123 36 T HN 1.066 nan 8.240 nan 0.000 0.512 37 G N 0.482 109.247 108.800 -0.058 0.000 2.157 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 37 G C -0.052 174.811 174.900 -0.062 0.000 0.979 37 G CA 0.114 45.185 45.100 -0.048 0.000 0.650 37 G HN 0.882 nan 8.290 nan 0.000 0.529 38 L N 0.769 121.929 121.223 -0.106 0.000 2.436 38 L HA 0.641 4.981 4.340 -0.000 0.000 0.265 38 L C 1.301 178.156 176.870 -0.025 0.000 1.168 38 L CA -0.287 54.451 54.840 -0.169 0.000 0.815 38 L CB 0.992 42.808 42.059 -0.405 0.000 1.109 38 L HN 0.325 nan 8.230 nan 0.000 0.462 39 A N 3.208 126.089 122.820 0.102 0.000 2.425 39 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 39 A C -2.288 175.426 177.584 0.216 0.000 1.084 39 A CA -1.149 50.984 52.037 0.159 0.000 0.781 39 A CB -0.411 18.694 19.000 0.175 0.000 1.019 39 A HN 0.411 nan 8.150 nan 0.000 0.490 40 P HA 0.438 nan 4.420 nan 0.000 0.268 40 P C 0.649 178.008 177.300 0.098 0.000 1.204 40 P CA 1.399 64.556 63.100 0.094 0.000 0.768 40 P CB 0.804 32.533 31.700 0.048 0.000 0.842 41 G N 1.224 110.082 108.800 0.097 0.000 2.293 41 G HA2 0.067 4.027 3.960 -0.000 0.000 0.282 41 G HA3 0.067 4.027 3.960 -0.000 0.000 0.282 41 G C -1.881 173.053 174.900 0.057 0.000 1.299 41 G CA -0.951 44.173 45.100 0.040 0.000 1.018 41 G HN 0.452 nan 8.290 nan 0.000 0.478 42 L N 1.537 122.731 121.223 -0.049 0.000 2.350 42 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 42 L C 0.327 177.074 176.870 -0.206 0.000 1.099 42 L CA -0.193 54.627 54.840 -0.033 0.000 0.808 42 L CB 1.188 43.235 42.059 -0.019 0.000 1.149 42 L HN 0.607 nan 8.230 nan 0.000 0.442 43 H N 1.355 120.449 119.070 0.039 0.000 2.759 43 H HA 0.360 4.916 4.556 -0.000 0.000 0.354 43 H C -0.134 175.243 175.328 0.082 0.000 1.074 43 H CA -0.756 55.331 56.048 0.065 0.000 1.226 43 H CB 1.922 31.715 29.762 0.052 0.000 1.648 43 H HN 0.734 nan 8.280 nan 0.000 0.529 44 G N 1.581 110.503 108.800 0.202 0.000 2.441 44 G HA2 0.250 4.210 3.960 -0.000 0.000 0.243 44 G HA3 0.250 4.210 3.960 -0.000 0.000 0.243 44 G C -1.049 173.877 174.900 0.043 0.000 1.281 44 G CA 0.067 45.208 45.100 0.069 0.000 0.854 44 G HN 0.377 nan 8.290 nan 0.000 0.560 45 F N 2.577 122.237 119.950 -0.483 0.000 2.671 45 F HA 0.510 5.037 4.527 -0.000 0.000 0.332 45 F C -0.577 174.979 175.800 -0.406 0.000 1.189 45 F CA -0.951 56.873 58.000 -0.293 0.000 0.988 45 F CB 1.133 40.070 39.000 -0.105 0.000 1.258 45 F HN 0.625 nan 8.300 nan 0.000 0.471 46 H N 4.389 123.325 119.070 -0.222 0.000 2.928 46 H HA 0.553 5.109 4.556 -0.000 0.000 0.371 46 H C -1.490 173.707 175.328 -0.218 0.000 1.186 46 H CA -1.190 54.704 56.048 -0.257 0.000 1.134 46 H CB 2.548 32.076 29.762 -0.391 0.000 1.824 46 H HN 0.669 nan 8.280 nan 0.000 0.554 47 L N 2.999 124.201 121.223 -0.036 0.000 2.257 47 L HA 0.289 4.629 4.340 -0.000 0.000 0.290 47 L C -0.467 176.468 176.870 0.108 0.000 1.044 47 L CA -0.277 54.563 54.840 0.001 0.000 0.810 47 L CB -0.003 42.034 42.059 -0.037 0.000 1.193 47 L HN 0.636 nan 8.230 nan 0.000 0.425 48 H N 2.891 121.958 119.070 -0.005 0.000 2.499 48 H HA 0.102 4.658 4.556 -0.000 0.000 0.352 48 H C 0.117 175.416 175.328 -0.048 0.000 1.237 48 H CA -0.491 55.589 56.048 0.052 0.000 1.343 48 H CB 1.756 31.569 29.762 0.085 0.000 1.578 48 H HN 0.682 nan 8.280 nan 0.000 0.577 49 E N 0.825 121.023 120.200 -0.002 0.000 2.058 49 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 49 E C -0.459 175.874 176.600 -0.446 0.000 0.997 49 E CA 1.412 57.626 56.400 -0.311 0.000 0.801 49 E CB 0.271 29.538 29.700 -0.721 0.000 0.746 49 E HN 0.329 nan 8.360 nan 0.000 0.450 50 Y N -1.869 118.470 120.300 0.065 0.000 2.468 50 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 50 Y C 0.868 176.768 175.900 0.000 0.000 1.021 50 Y CA -0.777 57.336 58.100 0.022 0.000 1.079 50 Y CB 1.905 40.384 38.460 0.033 0.000 1.226 50 Y HN -0.113 nan 8.280 nan 0.000 0.460 51 G N 0.589 109.483 108.800 0.156 0.000 3.379 51 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.253 51 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.253 51 G C -0.452 174.483 174.900 0.057 0.000 1.262 51 G CA -0.116 45.024 45.100 0.066 0.000 0.959 51 G HN 0.491 nan 8.290 nan 0.000 0.524 52 D N 0.964 121.415 120.400 0.084 0.000 2.313 52 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 52 D C 1.086 177.400 176.300 0.023 0.000 1.142 52 D CA -0.156 53.864 54.000 0.034 0.000 0.847 52 D CB 1.237 42.039 40.800 0.003 0.000 1.082 52 D HN 0.086 nan 8.370 nan 0.000 0.480 53 T N -0.457 114.100 114.554 0.005 0.000 3.228 53 T HA 0.051 4.401 4.350 -0.000 0.000 0.278 53 T C 1.598 176.294 174.700 -0.007 0.000 1.014 53 T CA 0.096 62.194 62.100 -0.003 0.000 0.904 53 T CB -0.059 68.803 68.868 -0.009 0.000 1.110 53 T HN 0.354 nan 8.240 nan 0.000 0.541 54 T N 1.335 115.884 114.554 -0.008 0.000 2.580 54 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 54 T C 1.386 176.081 174.700 -0.008 0.000 1.063 54 T CA 1.797 63.891 62.100 -0.010 0.000 1.170 54 T CB -0.791 68.068 68.868 -0.015 0.000 0.863 54 T HN 0.479 nan 8.240 nan 0.000 0.418 55 N N 2.225 120.921 118.700 -0.007 0.000 2.758 55 N HA 0.389 5.129 4.740 -0.000 0.000 0.293 55 N C 0.657 176.166 175.510 -0.002 0.000 1.273 55 N CA 0.709 53.757 53.050 -0.004 0.000 1.022 55 N CB -0.463 38.023 38.487 -0.002 0.000 1.334 55 N HN 0.865 nan 8.380 nan 0.000 0.519 56 G N -0.009 108.788 108.800 -0.006 0.000 2.512 56 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.240 56 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.240 56 G C 0.801 175.690 174.900 -0.017 0.000 1.246 56 G CA -0.132 44.962 45.100 -0.011 0.000 0.919 56 G HN 0.404 nan 8.290 nan 0.000 0.577 57 c N 1.054 119.638 118.600 -0.027 0.000 2.539 57 c HA 0.223 4.793 4.570 -0.000 0.000 0.268 57 c C 2.981 177.050 174.090 -0.035 0.000 1.395 57 c CA 1.432 57.729 56.329 -0.054 0.000 1.757 57 c CB -1.088 41.368 42.510 -0.090 0.000 1.851 57 c HN 0.539 nan 8.230 nan 0.000 0.545 58 M N 0.868 120.469 119.600 0.001 0.000 2.394 58 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 58 M C 2.040 178.373 176.300 0.055 0.000 1.073 58 M CA 1.201 56.521 55.300 0.034 0.000 1.111 58 M CB -1.247 31.373 32.600 0.034 0.000 1.401 58 M HN 0.322 nan 8.290 nan 0.000 0.448 59 S N 0.075 115.798 115.700 0.039 0.000 2.555 59 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 59 S C 1.792 176.461 174.600 0.115 0.000 0.978 59 S CA 1.267 59.498 58.200 0.051 0.000 0.934 59 S CB -0.833 62.377 63.200 0.017 0.000 0.766 59 S HN 0.647 nan 8.310 nan 0.000 0.533 60 T N -0.785 113.840 114.554 0.118 0.000 3.085 60 T HA 0.427 4.777 4.350 -0.000 0.000 0.263 60 T C 1.296 176.189 174.700 0.323 0.000 1.127 60 T CA 0.499 62.708 62.100 0.182 0.000 1.103 60 T CB -0.549 68.346 68.868 0.046 0.000 0.921 60 T HN 0.698 nan 8.240 nan 0.000 0.510 61 G N 1.254 110.242 108.800 0.313 0.000 2.527 61 G HA2 0.230 4.190 3.960 -0.000 0.000 0.227 61 G HA3 0.230 4.190 3.960 -0.000 0.000 0.227 61 G C 0.050 175.121 174.900 0.285 0.000 1.291 61 G CA -0.276 45.020 45.100 0.326 0.000 0.904 61 G HN 1.120 nan 8.290 nan 0.000 0.577 62 A N -1.138 121.747 122.820 0.109 0.000 2.274 62 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 62 A C 0.407 177.880 177.584 -0.184 0.000 1.191 62 A CA 0.192 52.187 52.037 -0.070 0.000 0.889 62 A CB 0.113 19.002 19.000 -0.184 0.000 1.294 62 A HN 1.041 nan 8.150 nan 0.000 0.506 63 H N -0.764 118.019 119.070 -0.479 0.000 2.964 63 H HA 0.106 4.662 4.556 -0.000 0.000 0.328 63 H C -0.493 174.661 175.328 -0.291 0.000 1.030 63 H CA -0.269 55.487 56.048 -0.486 0.000 1.445 63 H CB 0.286 29.808 29.762 -0.399 0.000 1.449 63 H HN 0.485 nan 8.280 nan 0.000 0.581 64 F N 3.639 123.489 119.950 -0.166 0.000 2.593 64 F HA -0.089 4.438 4.527 -0.000 0.000 0.393 64 F C 0.317 176.044 175.800 -0.122 0.000 1.037 64 F CA -0.083 57.825 58.000 -0.152 0.000 1.195 64 F CB -0.029 38.913 39.000 -0.098 0.000 1.034 64 F HN 0.515 nan 8.300 nan 0.000 0.552 65 N N 7.561 125.920 118.700 -0.568 0.000 2.687 65 N HA 0.333 5.073 4.740 -0.000 0.000 0.275 65 N C -2.240 172.999 175.510 -0.452 0.000 1.789 65 N CA -1.545 51.237 53.050 -0.447 0.000 0.806 65 N CB 0.526 38.811 38.487 -0.338 0.000 1.256 65 N HN 0.178 nan 8.380 nan 0.000 0.500 66 P HA 0.013 nan 4.420 nan 0.000 0.218 66 P C 0.253 177.425 177.300 -0.213 0.000 1.149 66 P CA 1.059 63.906 63.100 -0.421 0.000 0.817 66 P CB 0.334 31.765 31.700 -0.448 0.000 0.785 67 N N -0.424 118.168 118.700 -0.180 0.000 2.268 67 N HA 0.050 4.790 4.740 -0.000 0.000 0.204 67 N C -0.224 175.249 175.510 -0.061 0.000 1.124 67 N CA 0.012 53.005 53.050 -0.095 0.000 0.838 67 N CB -0.203 38.238 38.487 -0.076 0.000 0.994 67 N HN 0.150 nan 8.380 nan 0.000 0.489 68 K N 0.803 121.163 120.400 -0.067 0.000 3.311 68 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 68 K C -0.295 176.309 176.600 0.007 0.000 0.927 68 K CA 0.557 56.826 56.287 -0.030 0.000 0.706 68 K CB -1.528 30.952 32.500 -0.033 0.000 1.418 68 K HN 0.315 nan 8.250 nan 0.000 0.459 69 L N -0.717 120.535 121.223 0.049 0.000 2.391 69 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 69 L C 1.319 178.229 176.870 0.066 0.000 1.035 69 L CA -1.022 53.836 54.840 0.029 0.000 0.877 69 L CB 1.114 43.159 42.059 -0.024 0.000 1.504 69 L HN 0.259 nan 8.230 nan 0.000 0.503 70 T N -3.831 110.687 114.554 -0.059 0.000 2.912 70 T HA 0.271 4.621 4.350 -0.000 0.000 0.280 70 T C -0.271 174.121 174.700 -0.513 0.000 0.989 70 T CA -0.548 61.481 62.100 -0.117 0.000 0.995 70 T CB 1.016 69.854 68.868 -0.050 0.000 1.077 70 T HN 0.478 nan 8.240 nan 0.000 0.531 71 H N -0.697 118.028 119.070 -0.575 0.000 2.897 71 H HA 0.520 5.076 4.556 -0.000 0.000 0.347 71 H C 0.474 175.620 175.328 -0.304 0.000 1.068 71 H CA 1.550 57.248 56.048 -0.583 0.000 1.426 71 H CB -0.132 29.514 29.762 -0.194 0.000 1.410 71 H HN 1.054 nan 8.280 nan 0.000 0.597 72 G N 1.519 109.840 108.800 -0.799 0.000 2.721 72 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 72 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 72 G C -1.357 173.265 174.900 -0.464 0.000 1.383 72 G CA -0.399 44.416 45.100 -0.474 0.000 0.788 72 G HN 0.869 nan 8.290 nan 0.000 0.500 73 A N -0.320 122.369 122.820 -0.218 0.000 2.271 73 A HA 0.753 5.073 4.320 -0.000 0.000 0.288 73 A C -1.329 176.202 177.584 -0.090 0.000 1.094 73 A CA -1.141 50.827 52.037 -0.116 0.000 0.828 73 A CB 0.788 19.757 19.000 -0.052 0.000 1.091 73 A HN 0.322 nan 8.150 nan 0.000 0.493 74 P HA -0.063 nan 4.420 nan 0.000 0.218 74 P C 1.319 178.608 177.300 -0.018 0.000 1.149 74 P CA 1.826 64.918 63.100 -0.013 0.000 0.817 74 P CB 0.153 31.866 31.700 0.023 0.000 0.785 75 G N -1.498 107.291 108.800 -0.018 0.000 2.813 75 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.209 75 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.209 75 G C 0.250 175.133 174.900 -0.028 0.000 1.150 75 G CA -0.027 45.063 45.100 -0.017 0.000 0.785 75 G HN 0.184 nan 8.290 nan 0.000 0.535 76 D N -0.201 120.171 120.400 -0.046 0.000 2.371 76 D HA 0.228 4.868 4.640 -0.000 0.000 0.242 76 D C 1.238 177.506 176.300 -0.053 0.000 1.218 76 D CA -0.221 53.746 54.000 -0.055 0.000 0.945 76 D CB 1.071 41.822 40.800 -0.081 0.000 1.137 76 D HN -0.025 nan 8.370 nan 0.000 0.464 77 E N -0.080 120.090 120.200 -0.049 0.000 2.086 77 E HA 0.119 4.469 4.350 -0.000 0.000 0.190 77 E C 0.175 176.741 176.600 -0.057 0.000 0.975 77 E CA 0.520 56.894 56.400 -0.044 0.000 0.813 77 E CB 0.137 29.817 29.700 -0.035 0.000 0.768 77 E HN 0.397 nan 8.360 nan 0.000 0.457 78 I N 2.840 123.368 120.570 -0.071 0.000 2.291 78 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 78 I C -0.375 175.655 176.117 -0.145 0.000 1.050 78 I CA -0.237 61.009 61.300 -0.090 0.000 1.245 78 I CB 0.296 38.249 38.000 -0.078 0.000 1.405 78 I HN 0.036 nan 8.210 nan 0.000 0.478 79 R N 2.945 123.349 120.500 -0.161 0.000 2.690 79 R HA 0.459 4.799 4.340 -0.000 0.000 0.269 79 R C -1.286 174.911 176.300 -0.171 0.000 1.037 79 R CA -1.084 54.868 56.100 -0.246 0.000 0.877 79 R CB 0.942 31.128 30.300 -0.190 0.000 1.255 79 R HN 0.379 nan 8.270 nan 0.000 0.467 80 H N 0.180 119.203 119.070 -0.079 0.000 2.790 80 H HA 0.218 4.774 4.556 -0.000 0.000 0.358 80 H C 1.146 176.430 175.328 -0.073 0.000 1.103 80 H CA 0.180 56.185 56.048 -0.071 0.000 1.426 80 H CB 1.466 31.229 29.762 0.000 0.000 1.424 80 H HN 0.822 nan 8.280 nan 0.000 0.599 81 A N 2.919 125.750 122.820 0.019 0.000 2.024 81 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 81 A C 2.328 179.994 177.584 0.136 0.000 1.164 81 A CA 1.692 53.748 52.037 0.031 0.000 0.643 81 A CB -0.768 18.202 19.000 -0.050 0.000 0.806 81 A HN 0.879 nan 8.150 nan 0.000 0.451 82 G N -0.831 108.066 108.800 0.161 0.000 3.141 82 G HA2 0.217 4.176 3.960 -0.000 0.000 0.218 82 G HA3 0.217 4.176 3.960 -0.000 0.000 0.218 82 G C -0.497 174.438 174.900 0.058 0.000 1.170 82 G CA -0.039 45.141 45.100 0.133 0.000 0.769 82 G HN 0.334 nan 8.290 nan 0.000 0.546 83 D N 1.107 121.547 120.400 0.066 0.000 2.435 83 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 83 D C 1.280 177.640 176.300 0.099 0.000 1.215 83 D CA -0.040 54.000 54.000 0.066 0.000 0.947 83 D CB 1.246 41.991 40.800 -0.093 0.000 1.048 83 D HN 0.132 nan 8.370 nan 0.000 0.512 84 L N 1.058 122.378 121.223 0.163 0.000 2.607 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.228 84 L C 1.527 178.503 176.870 0.177 0.000 1.123 84 L CA -0.047 54.885 54.840 0.152 0.000 0.890 84 L CB -0.275 41.888 42.059 0.173 0.000 1.103 84 L HN 0.550 nan 8.230 nan 0.000 0.468 85 G N 0.832 109.748 108.800 0.194 0.000 2.496 85 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.243 85 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.243 85 G C -0.344 174.647 174.900 0.152 0.000 1.176 85 G CA -0.494 44.703 45.100 0.162 0.000 0.940 85 G HN 0.231 nan 8.290 nan 0.000 0.573 86 N N -0.196 118.574 118.700 0.117 0.000 2.404 86 N HA 0.684 5.424 4.740 -0.000 0.000 0.297 86 N C -1.092 174.460 175.510 0.070 0.000 1.163 86 N CA -0.423 52.688 53.050 0.102 0.000 0.864 86 N CB 1.899 40.434 38.487 0.081 0.000 1.247 86 N HN 0.396 nan 8.380 nan 0.000 0.510 87 I N 1.224 121.829 120.570 0.058 0.000 2.433 87 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 87 I C -0.514 175.623 176.117 0.033 0.000 1.001 87 I CA -0.886 60.399 61.300 -0.025 0.000 1.119 87 I CB 1.734 39.642 38.000 -0.152 0.000 1.289 87 I HN 0.146 nan 8.210 nan 0.000 0.438 88 V N 6.324 126.242 119.914 0.006 0.000 2.407 88 V HA 0.712 4.832 4.120 -0.000 0.000 0.278 88 V C 0.352 176.461 176.094 0.026 0.000 1.037 88 V CA -0.802 61.520 62.300 0.037 0.000 0.900 88 V CB 1.147 32.981 31.823 0.018 0.000 0.983 88 V HN 0.824 nan 8.190 nan 0.000 0.459 89 A N 4.678 127.544 122.820 0.077 0.000 2.274 89 A HA 0.642 4.962 4.320 -0.000 0.000 0.309 89 A C 0.378 177.981 177.584 0.031 0.000 1.226 89 A CA -0.690 51.367 52.037 0.034 0.000 0.853 89 A CB 0.205 19.232 19.000 0.045 0.000 1.146 89 A HN 0.985 nan 8.150 nan 0.000 0.518 90 N N 2.203 120.906 118.700 0.005 0.000 2.290 90 N HA 0.296 5.036 4.740 -0.000 0.000 0.269 90 N C 1.031 176.546 175.510 0.009 0.000 1.295 90 N CA 0.259 53.312 53.050 0.005 0.000 0.932 90 N CB 0.172 38.655 38.487 -0.005 0.000 1.128 90 N HN 0.499 nan 8.380 nan 0.000 0.532 91 A N -1.523 121.301 122.820 0.006 0.000 2.172 91 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 91 A C 1.003 178.590 177.584 0.005 0.000 1.154 91 A CA 1.142 53.184 52.037 0.008 0.000 0.701 91 A CB -0.497 18.506 19.000 0.006 0.000 0.789 91 A HN 0.678 nan 8.150 nan 0.000 0.465 92 D N -1.440 118.960 120.400 -0.001 0.000 2.349 92 D HA 0.247 4.887 4.640 -0.000 0.000 0.214 92 D C 1.259 177.554 176.300 -0.010 0.000 1.063 92 D CA 1.034 55.031 54.000 -0.006 0.000 0.847 92 D CB 0.378 41.172 40.800 -0.010 0.000 0.933 92 D HN 0.544 nan 8.370 nan 0.000 0.513 93 G N 0.560 109.355 108.800 -0.009 0.000 2.131 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 93 G C 0.153 175.026 174.900 -0.045 0.000 0.990 93 G CA 0.040 45.129 45.100 -0.020 0.000 0.671 93 G HN 0.234 nan 8.290 nan 0.000 0.521 94 V N 0.470 120.361 119.914 -0.039 0.000 2.459 94 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 94 V C 0.439 176.497 176.094 -0.061 0.000 1.029 94 V CA -0.171 62.097 62.300 -0.054 0.000 0.874 94 V CB 1.787 33.585 31.823 -0.042 0.000 0.985 94 V HN 1.248 nan 8.190 nan 0.000 0.438 95 A N 4.117 126.884 122.820 -0.089 0.000 2.310 95 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 95 A C -0.440 177.078 177.584 -0.111 0.000 1.231 95 A CA -0.505 51.472 52.037 -0.099 0.000 0.799 95 A CB 0.634 19.553 19.000 -0.135 0.000 1.162 95 A HN 0.827 nan 8.150 nan 0.000 0.486 96 E N 0.974 121.123 120.200 -0.086 0.000 2.199 96 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 96 E C -1.564 174.989 176.600 -0.079 0.000 0.882 96 E CA -0.506 55.844 56.400 -0.083 0.000 0.759 96 E CB 2.370 32.036 29.700 -0.057 0.000 1.148 96 E HN 0.527 nan 8.360 nan 0.000 0.412 97 V N 2.457 122.316 119.914 -0.092 0.000 3.108 97 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 97 V C -1.568 174.487 176.094 -0.065 0.000 1.436 97 V CA -0.380 61.875 62.300 -0.074 0.000 1.001 97 V CB 2.602 34.374 31.823 -0.084 0.000 1.141 97 V HN 0.676 nan 8.190 nan 0.000 0.443 98 T N 6.907 121.441 114.554 -0.035 0.000 2.779 98 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 98 T C -0.547 174.154 174.700 0.002 0.000 0.987 98 T CA -0.221 61.870 62.100 -0.015 0.000 0.966 98 T CB 0.915 69.779 68.868 -0.007 0.000 0.933 98 T HN 0.554 nan 8.240 nan 0.000 0.442 99 L N 2.539 123.775 121.223 0.022 0.000 2.319 99 L HA 0.858 5.198 4.340 -0.000 0.000 0.267 99 L C -0.629 176.268 176.870 0.045 0.000 1.011 99 L CA -1.285 53.581 54.840 0.043 0.000 0.818 99 L CB 1.809 43.917 42.059 0.082 0.000 1.316 99 L HN 0.273 nan 8.230 nan 0.000 0.432 100 V N 0.314 120.254 119.914 0.042 0.000 2.656 100 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 100 V C -1.303 174.816 176.094 0.042 0.000 1.051 100 V CA -0.382 61.941 62.300 0.038 0.000 0.893 100 V CB 2.175 34.014 31.823 0.026 0.000 0.999 100 V HN 0.782 nan 8.190 nan 0.000 0.426 101 D N 1.867 122.293 120.400 0.043 0.000 2.661 101 D HA 0.423 5.063 4.640 -0.000 0.000 0.228 101 D C 0.358 176.681 176.300 0.039 0.000 1.210 101 D CA -0.460 53.566 54.000 0.044 0.000 0.826 101 D CB 1.932 42.766 40.800 0.057 0.000 1.542 101 D HN 0.313 nan 8.370 nan 0.000 0.447 102 N N 0.366 119.086 118.700 0.034 0.000 2.368 102 N HA -0.010 4.730 4.740 -0.000 0.000 0.176 102 N C 0.516 176.051 175.510 0.041 0.000 1.021 102 N CA 0.737 53.806 53.050 0.031 0.000 0.888 102 N CB 0.311 38.810 38.487 0.021 0.000 0.995 102 N HN 0.501 nan 8.380 nan 0.000 0.437 103 Q N 0.435 120.265 119.800 0.051 0.000 2.280 103 Q HA 0.230 4.570 4.340 -0.000 0.000 0.201 103 Q C 0.205 176.281 176.000 0.126 0.000 0.890 103 Q CA 0.115 55.959 55.803 0.069 0.000 0.947 103 Q CB 0.479 29.245 28.738 0.047 0.000 1.081 103 Q HN 0.419 nan 8.270 nan 0.000 0.502 104 I N -2.348 118.285 120.570 0.105 0.000 2.905 104 I HA 0.464 4.634 4.170 -0.000 0.000 0.297 104 I C -2.824 173.330 176.117 0.063 0.000 1.358 104 I CA -2.574 58.791 61.300 0.108 0.000 0.975 104 I CB 0.503 38.550 38.000 0.078 0.000 1.857 104 I HN -0.276 nan 8.210 nan 0.000 0.612 105 P HA 0.193 nan 4.420 nan 0.000 0.273 105 P C 0.383 177.695 177.300 0.019 0.000 1.250 105 P CA -0.151 62.974 63.100 0.042 0.000 0.793 105 P CB 1.056 32.786 31.700 0.051 0.000 1.011 106 L N -0.863 120.367 121.223 0.012 0.000 2.728 106 L HA 0.216 4.556 4.340 -0.000 0.000 0.238 106 L C 0.526 177.397 176.870 0.002 0.000 1.143 106 L CA 0.236 55.076 54.840 -0.000 0.000 0.937 106 L CB -0.330 41.729 42.059 0.001 0.000 1.225 106 L HN 0.482 nan 8.230 nan 0.000 0.507 107 T N -3.035 111.526 114.554 0.012 0.000 2.812 107 T HA 0.777 5.127 4.350 -0.000 0.000 0.294 107 T C 0.117 174.832 174.700 0.024 0.000 1.159 107 T CA -0.260 61.849 62.100 0.014 0.000 1.008 107 T CB 2.268 71.144 68.868 0.013 0.000 1.289 107 T HN 0.190 nan 8.240 nan 0.000 0.514 108 G N 1.010 109.824 108.800 0.024 0.000 2.725 108 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.220 108 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.220 108 G C -2.233 172.692 174.900 0.042 0.000 1.357 108 G CA -0.224 44.894 45.100 0.031 0.000 0.866 108 G HN 0.759 nan 8.290 nan 0.000 0.548 109 P HA 0.045 nan 4.420 nan 0.000 0.219 109 P C 1.132 178.495 177.300 0.104 0.000 1.150 109 P CA 1.253 64.391 63.100 0.062 0.000 0.814 109 P CB 0.015 31.746 31.700 0.051 0.000 0.787 110 N N -0.945 117.828 118.700 0.123 0.000 2.295 110 N HA 0.042 4.782 4.740 -0.000 0.000 0.221 110 N C 0.054 175.675 175.510 0.186 0.000 1.129 110 N CA 0.104 53.297 53.050 0.238 0.000 0.836 110 N CB -0.511 38.105 38.487 0.217 0.000 1.040 110 N HN 0.006 nan 8.380 nan 0.000 0.494 111 S N 0.191 115.933 115.700 0.071 0.000 2.558 111 S HA 0.040 4.510 4.470 -0.000 0.000 0.288 111 S C 1.362 175.881 174.600 -0.134 0.000 1.318 111 S CA -0.339 57.856 58.200 -0.009 0.000 1.056 111 S CB 0.583 63.777 63.200 -0.010 0.000 0.853 111 S HN 0.199 nan 8.310 nan 0.000 0.505 112 V N 3.299 123.112 119.914 -0.167 0.000 3.578 112 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 112 V C 0.302 176.286 176.094 -0.184 0.000 1.376 112 V CA -0.294 61.826 62.300 -0.300 0.000 1.083 112 V CB -0.124 31.535 31.823 -0.272 0.000 0.911 112 V HN 0.557 nan 8.190 nan 0.000 0.433 113 V N 2.991 122.839 119.914 -0.109 0.000 2.540 113 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 113 V C 1.676 177.727 176.094 -0.072 0.000 1.024 113 V CA 1.467 63.725 62.300 -0.069 0.000 1.105 113 V CB -0.224 31.576 31.823 -0.040 0.000 0.938 113 V HN 0.941 nan 8.190 nan 0.000 0.482 114 G N 4.160 112.926 108.800 -0.058 0.000 2.175 114 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 114 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 114 G C 0.776 175.647 174.900 -0.049 0.000 0.982 114 G CA 0.148 45.224 45.100 -0.039 0.000 0.641 114 G HN 0.513 nan 8.290 nan 0.000 0.527 115 R N 0.506 120.943 120.500 -0.105 0.000 0.642 115 R HA 0.756 5.096 4.340 -0.000 0.000 0.048 115 R C 0.702 176.966 176.300 -0.060 0.000 0.504 115 R CA 0.798 56.817 56.100 -0.134 0.000 2.167 115 R CB -0.754 29.384 30.300 -0.271 0.000 0.523 115 R HN 1.408 nan 8.270 nan 0.000 0.801 116 A N 0.208 122.990 122.820 -0.064 0.000 2.562 116 A HA 0.385 4.705 4.320 -0.000 0.000 0.305 116 A C -1.301 176.252 177.584 -0.051 0.000 1.059 116 A CA -0.664 51.350 52.037 -0.039 0.000 0.835 116 A CB 0.530 19.523 19.000 -0.010 0.000 1.299 116 A HN 0.310 nan 8.150 nan 0.000 0.392 117 L N 2.348 123.522 121.223 -0.082 0.000 2.289 117 L HA 0.703 5.043 4.340 -0.000 0.000 0.285 117 L C -0.565 176.210 176.870 -0.159 0.000 1.049 117 L CA -0.891 53.859 54.840 -0.150 0.000 0.804 117 L CB 1.738 43.724 42.059 -0.121 0.000 1.195 117 L HN 0.507 nan 8.230 nan 0.000 0.428 118 V N 4.062 123.839 119.914 -0.228 0.000 2.588 118 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 118 V C -0.399 175.570 176.094 -0.208 0.000 1.042 118 V CA -0.744 61.381 62.300 -0.290 0.000 0.877 118 V CB 2.424 33.883 31.823 -0.607 0.000 0.996 118 V HN 0.438 nan 8.190 nan 0.000 0.425 119 V N 5.014 124.866 119.914 -0.103 0.000 2.394 119 V HA 0.553 4.673 4.120 -0.000 0.000 0.282 119 V C -0.213 175.833 176.094 -0.079 0.000 1.031 119 V CA -0.143 62.189 62.300 0.053 0.000 0.881 119 V CB 1.100 32.996 31.823 0.122 0.000 0.982 119 V HN 0.906 nan 8.190 nan 0.000 0.451 120 H N 3.854 123.014 119.070 0.151 0.000 2.523 120 H HA 0.311 4.867 4.556 -0.000 0.000 0.345 120 H C 0.629 176.104 175.328 0.244 0.000 1.261 120 H CA 0.054 56.204 56.048 0.170 0.000 1.343 120 H CB 1.862 31.737 29.762 0.189 0.000 1.650 120 H HN 0.821 nan 8.280 nan 0.000 0.591 121 E N 0.846 121.243 120.200 0.329 0.000 2.122 121 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 121 E C -0.143 176.543 176.600 0.143 0.000 0.977 121 E CA 0.484 57.039 56.400 0.258 0.000 0.820 121 E CB 0.395 30.192 29.700 0.161 0.000 0.770 121 E HN 0.357 nan 8.360 nan 0.000 0.462 122 L N 0.729 122.004 121.223 0.085 0.000 2.271 122 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 122 L C 0.242 177.080 176.870 -0.053 0.000 1.013 122 L CA -1.070 53.743 54.840 -0.044 0.000 0.820 122 L CB 1.304 43.354 42.059 -0.014 0.000 1.352 122 L HN -0.005 nan 8.230 nan 0.000 0.443 123 E N 1.072 121.223 120.200 -0.081 0.000 2.384 123 E HA -0.057 4.293 4.350 -0.000 0.000 0.266 123 E C -1.005 175.613 176.600 0.029 0.000 1.012 123 E CA -0.453 55.928 56.400 -0.032 0.000 0.901 123 E CB 0.822 30.502 29.700 -0.034 0.000 0.967 123 E HN 0.415 nan 8.360 nan 0.000 0.435 124 D N 3.182 123.635 120.400 0.088 0.000 2.348 124 D HA -0.044 4.596 4.640 -0.000 0.000 0.253 124 D C 0.118 176.497 176.300 0.133 0.000 1.161 124 D CA -0.337 53.758 54.000 0.157 0.000 0.876 124 D CB 1.004 41.993 40.800 0.314 0.000 1.160 124 D HN 0.493 nan 8.370 nan 0.000 0.459 125 D N 3.038 123.507 120.400 0.114 0.000 2.328 125 D HA -0.033 4.607 4.640 -0.000 0.000 0.221 125 D C 1.022 177.394 176.300 0.120 0.000 1.072 125 D CA -0.299 53.755 54.000 0.090 0.000 0.850 125 D CB -0.233 40.599 40.800 0.053 0.000 0.922 125 D HN 0.279 nan 8.370 nan 0.000 0.516 126 L N -0.798 120.544 121.223 0.199 0.000 4.429 126 L HA -0.173 4.167 4.340 -0.000 0.000 0.422 126 L C 1.686 178.588 176.870 0.053 0.000 1.149 126 L CA 1.051 55.949 54.840 0.096 0.000 0.972 126 L CB -1.877 40.204 42.059 0.036 0.000 2.059 126 L HN 0.503 nan 8.230 nan 0.000 0.870 127 G N -2.243 106.664 108.800 0.179 0.000 2.284 127 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.230 127 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.230 127 G C 0.800 175.735 174.900 0.059 0.000 1.021 127 G CA 0.178 45.345 45.100 0.112 0.000 0.619 127 G HN 0.321 nan 8.290 nan 0.000 0.510 128 K N 1.671 122.099 120.400 0.045 0.000 2.589 128 K HA 0.309 4.629 4.320 -0.000 0.000 0.204 128 K C 1.786 178.410 176.600 0.040 0.000 1.029 128 K CA 0.662 56.967 56.287 0.032 0.000 1.177 128 K CB 0.320 32.831 32.500 0.020 0.000 0.902 128 K HN 0.495 nan 8.250 nan 0.000 0.501 129 G N 0.732 109.565 108.800 0.055 0.000 2.986 129 G HA2 0.104 4.064 3.960 -0.000 0.000 0.213 129 G HA3 0.104 4.064 3.960 -0.000 0.000 0.213 129 G C 0.897 175.843 174.900 0.076 0.000 1.156 129 G CA 0.074 45.213 45.100 0.064 0.000 0.763 129 G HN 0.364 nan 8.290 nan 0.000 0.547 130 G N 0.185 109.024 108.800 0.065 0.000 2.421 130 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.300 130 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.300 130 G C 0.011 174.958 174.900 0.080 0.000 0.974 130 G CA 0.963 46.097 45.100 0.056 0.000 1.062 130 G HN 0.901 nan 8.290 nan 0.000 0.514 131 H N -1.852 117.217 119.070 -0.001 0.000 2.670 131 H HA 0.529 5.085 4.556 -0.000 0.000 0.361 131 H C 1.259 176.581 175.328 -0.011 0.000 1.169 131 H CA -0.249 55.795 56.048 -0.006 0.000 1.198 131 H CB 1.207 30.965 29.762 -0.007 0.000 1.700 131 H HN 0.101 nan 8.280 nan 0.000 0.542 132 E N 2.226 122.586 120.200 0.267 0.000 2.160 132 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 132 E C 1.014 177.723 176.600 0.181 0.000 0.991 132 E CA 1.189 57.702 56.400 0.188 0.000 0.810 132 E CB 0.107 29.874 29.700 0.111 0.000 0.742 132 E HN 0.683 nan 8.360 nan 0.000 0.466 133 L N 0.062 121.431 121.223 0.245 0.000 2.492 133 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 133 L C 2.377 179.191 176.870 -0.094 0.000 1.132 133 L CA 0.023 54.837 54.840 -0.043 0.000 0.850 133 L CB 0.072 41.984 42.059 -0.245 0.000 0.966 133 L HN 0.051 nan 8.230 nan 0.000 0.454 134 S N 0.322 116.016 115.700 -0.010 0.000 2.402 134 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 134 S C 1.734 176.350 174.600 0.026 0.000 1.030 134 S CA 1.276 59.479 58.200 0.005 0.000 1.003 134 S CB -0.099 63.142 63.200 0.069 0.000 0.813 134 S HN 0.369 nan 8.310 nan 0.000 0.477 135 L N 0.690 121.927 121.223 0.023 0.000 2.607 135 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 135 L C 2.167 179.070 176.870 0.056 0.000 1.123 135 L CA 0.747 55.615 54.840 0.046 0.000 0.890 135 L CB -0.186 41.890 42.059 0.029 0.000 1.103 135 L HN 0.446 nan 8.230 nan 0.000 0.468 136 T N -5.877 108.661 114.554 -0.026 0.000 3.182 136 T HA -0.039 4.311 4.350 -0.000 0.000 0.244 136 T C 1.599 176.104 174.700 -0.326 0.000 0.981 136 T CA 0.819 62.879 62.100 -0.067 0.000 1.182 136 T CB -0.078 68.731 68.868 -0.098 0.000 1.043 136 T HN 0.143 nan 8.240 nan 0.000 0.424 137 T N -2.086 112.202 114.554 -0.444 0.000 2.985 137 T HA 0.497 4.847 4.350 -0.000 0.000 0.254 137 T C 1.887 176.177 174.700 -0.684 0.000 1.021 137 T CA 0.903 62.631 62.100 -0.620 0.000 0.957 137 T CB -0.023 68.615 68.868 -0.383 0.000 1.047 137 T HN 1.240 nan 8.240 nan 0.000 0.511 138 G N 2.512 110.899 108.800 -0.688 0.000 2.184 138 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 138 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 138 G C 0.272 175.051 174.900 -0.201 0.000 0.975 138 G CA 0.402 45.258 45.100 -0.407 0.000 0.642 138 G HN 1.008 nan 8.290 nan 0.000 0.536 139 N N -1.612 116.932 118.700 -0.260 0.000 2.738 139 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 139 N C 1.232 176.654 175.510 -0.146 0.000 1.047 139 N CA 0.869 53.766 53.050 -0.255 0.000 0.707 139 N CB -1.116 37.157 38.487 -0.355 0.000 0.937 139 N HN 1.521 nan 8.380 nan 0.000 0.545 140 A N 0.539 123.281 122.820 -0.131 0.000 2.251 140 A HA 0.483 4.803 4.320 -0.000 0.000 0.209 140 A C 1.450 179.047 177.584 0.021 0.000 1.187 140 A CA 1.521 53.526 52.037 -0.055 0.000 0.823 140 A CB -0.129 18.808 19.000 -0.105 0.000 0.846 140 A HN 1.272 nan 8.150 nan 0.000 0.486 141 G N -1.358 107.444 108.800 0.003 0.000 2.642 141 G HA2 0.204 4.164 3.960 -0.000 0.000 0.231 141 G HA3 0.204 4.164 3.960 -0.000 0.000 0.231 141 G C 0.573 175.577 174.900 0.172 0.000 1.338 141 G CA -0.293 44.847 45.100 0.067 0.000 0.883 141 G HN 1.433 nan 8.290 nan 0.000 0.570 142 G N -0.685 108.207 108.800 0.154 0.000 2.716 142 G HA2 0.489 4.449 3.960 -0.000 0.000 0.251 142 G HA3 0.489 4.449 3.960 -0.000 0.000 0.251 142 G C 0.222 175.244 174.900 0.203 0.000 1.224 142 G CA 0.016 45.211 45.100 0.159 0.000 0.891 142 G HN 0.744 nan 8.290 nan 0.000 0.561 143 R N 0.407 120.964 120.500 0.095 0.000 2.229 143 R HA 0.303 4.643 4.340 -0.000 0.000 0.332 143 R C 0.964 177.238 176.300 -0.044 0.000 0.989 143 R CA -0.522 55.550 56.100 -0.048 0.000 0.842 143 R CB 1.402 31.635 30.300 -0.111 0.000 1.119 143 R HN 0.396 nan 8.270 nan 0.000 0.456 144 L N 1.511 122.704 121.223 -0.050 0.000 2.162 144 L HA 0.229 4.569 4.340 -0.000 0.000 0.205 144 L C 0.668 177.509 176.870 -0.048 0.000 1.086 144 L CA 0.580 55.405 54.840 -0.025 0.000 0.778 144 L CB 0.172 42.228 42.059 -0.005 0.000 0.928 144 L HN 0.678 nan 8.230 nan 0.000 0.446 145 A N -1.289 121.484 122.820 -0.078 0.000 2.599 145 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 145 A C -1.279 176.251 177.584 -0.089 0.000 1.055 145 A CA -0.591 51.406 52.037 -0.066 0.000 0.683 145 A CB 0.922 19.896 19.000 -0.044 0.000 1.278 145 A HN 0.195 nan 8.150 nan 0.000 0.412 146 c N -0.800 117.757 118.600 -0.073 0.000 3.321 146 c HA 1.057 5.627 4.570 -0.000 0.000 0.329 146 c C 0.099 174.161 174.090 -0.046 0.000 1.394 146 c CA -0.130 56.150 56.329 -0.082 0.000 1.291 146 c CB 1.231 43.665 42.510 -0.127 0.000 1.606 146 c HN 2.450 nan 8.230 nan 0.000 0.463 147 G N 0.009 108.786 108.800 -0.040 0.000 2.720 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 147 G C -1.427 173.459 174.900 -0.024 0.000 1.437 147 G CA -0.517 44.570 45.100 -0.023 0.000 0.886 147 G HN 1.204 nan 8.290 nan 0.000 0.509 148 V N 0.729 120.633 119.914 -0.017 0.000 2.686 148 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 148 V C 0.630 176.713 176.094 -0.019 0.000 1.055 148 V CA -0.514 61.776 62.300 -0.017 0.000 1.050 148 V CB 1.572 33.389 31.823 -0.010 0.000 0.984 148 V HN 0.504 nan 8.190 nan 0.000 0.482 149 V N 4.752 124.649 119.914 -0.029 0.000 2.387 149 V HA 0.508 4.628 4.120 -0.000 0.000 0.260 149 V C 0.862 176.942 176.094 -0.023 0.000 1.054 149 V CA 0.401 62.684 62.300 -0.028 0.000 0.967 149 V CB 0.525 32.319 31.823 -0.048 0.000 1.036 149 V HN 1.038 nan 8.190 nan 0.000 0.481 150 G N 4.393 113.184 108.800 -0.014 0.000 2.511 150 G HA2 0.683 4.643 3.960 -0.000 0.000 0.318 150 G HA3 0.683 4.643 3.960 -0.000 0.000 0.318 150 G C -0.747 174.148 174.900 -0.008 0.000 1.210 150 G CA -1.037 44.057 45.100 -0.011 0.000 0.969 150 G HN 0.582 nan 8.290 nan 0.000 0.484 151 L N 0.922 122.141 121.223 -0.007 0.000 2.426 151 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 151 L C 0.709 177.577 176.870 -0.002 0.000 1.169 151 L CA -0.126 54.711 54.840 -0.005 0.000 0.836 151 L CB 0.789 42.846 42.059 -0.004 0.000 1.112 151 L HN 0.641 nan 8.230 nan 0.000 0.465 152 T N -0.165 114.388 114.554 -0.001 0.000 2.865 152 T HA 0.680 5.030 4.350 -0.000 0.000 0.294 152 T C -2.484 172.216 174.700 0.000 0.000 1.119 152 T CA -1.409 60.691 62.100 -0.000 0.000 1.007 152 T CB 1.601 70.469 68.868 0.001 0.000 1.225 152 T HN 0.306 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 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726