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_E 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 2.880 117.437 114.554 0.005 0.000 2.806 2 T HA 0.453 4.807 4.350 0.006 0.000 0.290 2 T C -0.078 174.625 174.700 0.005 0.000 0.966 2 T CA -0.118 61.986 62.100 0.006 0.000 1.060 2 T CB 0.636 69.507 68.868 0.006 0.000 0.927 2 T HN 0.434 nan 8.240 nan 0.000 0.485 3 K N 3.482 123.885 120.400 0.006 0.000 2.164 3 K HA 0.610 4.934 4.320 0.006 0.000 0.258 3 K C -0.584 176.019 176.600 0.005 0.000 0.951 3 K CA -0.897 55.393 56.287 0.005 0.000 0.844 3 K CB 2.214 34.717 32.500 0.005 0.000 1.099 3 K HN 0.436 nan 8.250 nan 0.000 0.435 4 K N 0.497 120.900 120.400 0.004 0.000 2.426 4 K HA 0.713 5.036 4.320 0.006 0.000 0.251 4 K C -1.314 175.288 176.600 0.003 0.000 0.941 4 K CA -0.754 55.535 56.287 0.005 0.000 0.808 4 K CB 2.434 34.937 32.500 0.005 0.000 1.265 4 K HN 0.809 nan 8.250 nan 0.000 0.432 5 A N 1.180 124.003 122.820 0.004 0.000 2.566 5 A HA 0.812 5.136 4.320 0.006 0.000 0.292 5 A C -1.727 175.861 177.584 0.006 0.000 1.112 5 A CA -0.687 51.351 52.037 0.002 0.000 0.707 5 A CB 1.933 20.930 19.000 -0.004 0.000 1.302 5 A HN 0.409 nan 8.150 nan 0.000 0.409 6 V N -0.717 119.200 119.914 0.005 0.000 3.130 6 V HA 0.919 5.042 4.120 0.006 0.000 0.310 6 V C -0.840 175.259 176.094 0.009 0.000 1.158 6 V CA 0.096 62.401 62.300 0.009 0.000 1.029 6 V CB 2.116 33.943 31.823 0.006 0.000 1.057 6 V HN 2.183 nan 8.190 nan 0.000 0.436 7 A N 3.709 126.539 122.820 0.017 0.000 2.398 7 A HA 0.794 5.117 4.320 0.006 0.000 0.301 7 A C -1.452 176.142 177.584 0.016 0.000 1.041 7 A CA -0.454 51.592 52.037 0.015 0.000 0.711 7 A CB 1.884 20.898 19.000 0.023 0.000 1.240 7 A HN 1.029 nan 8.150 nan 0.000 0.420 8 V N 3.601 123.518 119.914 0.006 0.000 2.333 8 V HA 0.301 4.425 4.120 0.006 0.000 0.274 8 V C -0.609 175.485 176.094 0.000 0.000 1.028 8 V CA -0.399 61.903 62.300 0.003 0.000 0.851 8 V CB 0.856 32.677 31.823 -0.003 0.000 1.000 8 V HN 0.716 nan 8.190 nan 0.000 0.456 9 L N 6.780 128.005 121.223 0.004 0.000 2.281 9 L HA 0.505 4.848 4.340 0.006 0.000 0.285 9 L C 0.322 177.184 176.870 -0.014 0.000 1.074 9 L CA 0.570 55.409 54.840 -0.002 0.000 0.817 9 L CB 0.510 42.578 42.059 0.015 0.000 1.168 9 L HN 0.585 nan 8.230 nan 0.000 0.434 10 K N 1.494 121.882 120.400 -0.021 0.000 2.480 10 K HA 0.925 5.249 4.320 0.006 0.000 0.258 10 K C -0.430 176.153 176.600 -0.028 0.000 0.990 10 K CA -0.997 55.276 56.287 -0.023 0.000 0.857 10 K CB 2.761 35.250 32.500 -0.018 0.000 1.384 10 K HN 0.680 nan 8.250 nan 0.000 0.446 11 G N 0.156 108.941 108.800 -0.025 0.000 2.428 11 G HA2 0.062 4.026 3.960 0.006 0.000 0.304 11 G HA3 0.062 4.026 3.960 0.006 0.000 0.304 11 G C -1.298 173.591 174.900 -0.018 0.000 1.303 11 G CA -0.702 44.382 45.100 -0.026 0.000 0.825 11 G HN 0.414 nan 8.290 nan 0.000 0.484 12 N N 1.205 119.896 118.700 -0.015 0.000 3.115 12 N HA 0.338 5.082 4.740 0.006 0.000 0.305 12 N C 0.339 175.846 175.510 -0.005 0.000 1.305 12 N CA 0.701 53.746 53.050 -0.008 0.000 1.154 12 N CB -0.151 38.334 38.487 -0.004 0.000 1.454 12 N HN 0.808 nan 8.380 nan 0.000 0.551 13 S N -1.292 114.404 115.700 -0.008 0.000 3.047 13 S HA 0.295 4.769 4.470 0.006 0.000 0.308 13 S C -0.129 174.465 174.600 -0.010 0.000 1.245 13 S CA -0.741 57.456 58.200 -0.005 0.000 1.109 13 S CB 0.962 64.160 63.200 -0.003 0.000 1.417 13 S HN 0.031 nan 8.310 nan 0.000 0.555 14 N N 0.263 118.956 118.700 -0.011 0.000 2.238 14 N HA 0.351 5.095 4.740 0.006 0.000 0.222 14 N C -0.815 174.680 175.510 -0.025 0.000 1.133 14 N CA 0.136 53.177 53.050 -0.015 0.000 0.854 14 N CB 0.805 39.285 38.487 -0.011 0.000 1.041 14 N HN 0.421 nan 8.380 nan 0.000 0.510 15 V N 1.019 120.915 119.914 -0.031 0.000 2.432 15 V HA 0.317 4.440 4.120 0.006 0.000 0.275 15 V C 0.267 176.337 176.094 -0.040 0.000 1.043 15 V CA -0.274 61.998 62.300 -0.046 0.000 0.925 15 V CB 1.646 33.434 31.823 -0.058 0.000 0.985 15 V HN 0.065 nan 8.190 nan 0.000 0.466 16 E N 1.930 122.105 120.200 -0.042 0.000 2.393 16 E HA 0.828 5.181 4.350 0.006 0.000 0.273 16 E C -0.174 176.403 176.600 -0.038 0.000 0.918 16 E CA -0.526 55.854 56.400 -0.033 0.000 0.773 16 E CB 2.671 32.355 29.700 -0.027 0.000 1.275 16 E HN 0.893 nan 8.360 nan 0.000 0.451 17 G N -0.230 108.554 108.800 -0.027 0.000 2.441 17 G HA2 0.482 4.445 3.960 0.006 0.000 0.294 17 G HA3 0.482 4.445 3.960 0.006 0.000 0.294 17 G C -1.757 173.135 174.900 -0.013 0.000 1.393 17 G CA -0.480 44.602 45.100 -0.029 0.000 0.796 17 G HN 0.334 nan 8.290 nan 0.000 0.494 18 V N -0.565 119.341 119.914 -0.014 0.000 2.789 18 V HA 0.765 4.889 4.120 0.006 0.000 0.311 18 V C -0.576 175.523 176.094 0.009 0.000 1.073 18 V CA -0.710 61.589 62.300 -0.000 0.000 0.921 18 V CB 1.952 33.772 31.823 -0.006 0.000 1.009 18 V HN 0.752 nan 8.190 nan 0.000 0.426 19 V N 2.783 122.717 119.914 0.033 0.000 2.577 19 V HA 0.617 4.741 4.120 0.006 0.000 0.303 19 V C -0.018 176.103 176.094 0.046 0.000 1.042 19 V CA -0.458 61.877 62.300 0.058 0.000 0.872 19 V CB 2.282 34.193 31.823 0.147 0.000 0.998 19 V HN 1.040 nan 8.190 nan 0.000 0.423 20 T N 3.261 117.836 114.554 0.035 0.000 2.855 20 T HA 0.875 5.228 4.350 0.006 0.000 0.281 20 T C -0.936 173.785 174.700 0.035 0.000 1.007 20 T CA -0.650 61.467 62.100 0.027 0.000 1.009 20 T CB 1.585 70.462 68.868 0.015 0.000 0.983 20 T HN 0.219 nan 8.240 nan 0.000 0.455 21 L N 2.548 123.788 121.223 0.028 0.000 2.362 21 L HA 0.821 5.165 4.340 0.006 0.000 0.271 21 L C 0.160 177.041 176.870 0.018 0.000 1.002 21 L CA -0.531 54.326 54.840 0.028 0.000 0.818 21 L CB 2.281 44.355 42.059 0.025 0.000 1.298 21 L HN 1.079 nan 8.230 nan 0.000 0.420 22 S N 1.466 117.177 115.700 0.019 0.000 2.541 22 S HA 0.900 5.373 4.470 0.006 0.000 0.271 22 S C -1.196 173.413 174.600 0.016 0.000 1.133 22 S CA -0.755 57.454 58.200 0.014 0.000 0.876 22 S CB 2.146 65.353 63.200 0.012 0.000 1.105 22 S HN 0.713 nan 8.310 nan 0.000 0.470 23 Q N 0.516 120.324 119.800 0.013 0.000 2.482 23 Q HA 0.623 4.966 4.340 0.006 0.000 0.286 23 Q C -2.264 173.743 176.000 0.012 0.000 1.007 23 Q CA -0.873 54.939 55.803 0.014 0.000 0.801 23 Q CB 1.910 30.658 28.738 0.016 0.000 1.455 23 Q HN 0.670 nan 8.270 nan 0.000 0.398 24 D N 2.829 123.235 120.400 0.011 0.000 2.505 24 D HA 0.311 4.955 4.640 0.006 0.000 0.250 24 D C -0.734 175.573 176.300 0.010 0.000 1.164 24 D CA -0.125 53.881 54.000 0.010 0.000 0.870 24 D CB 1.086 41.891 40.800 0.009 0.000 1.160 24 D HN 0.684 nan 8.370 nan 0.000 0.549 25 D N 1.575 121.981 120.400 0.010 0.000 3.641 25 D HA -0.238 4.405 4.640 0.006 0.000 0.235 25 D C 0.555 176.862 176.300 0.013 0.000 1.648 25 D CA 0.308 54.315 54.000 0.011 0.000 1.149 25 D CB -0.656 40.150 40.800 0.010 0.000 0.742 25 D HN 0.566 nan 8.370 nan 0.000 0.920 26 D N 1.025 121.433 120.400 0.013 0.000 2.392 26 D HA 0.136 4.780 4.640 0.006 0.000 0.228 26 D C 1.096 177.406 176.300 0.016 0.000 1.003 26 D CA 1.283 55.292 54.000 0.015 0.000 0.917 26 D CB -0.436 40.372 40.800 0.013 0.000 0.890 26 D HN 0.585 nan 8.370 nan 0.000 0.532 27 G N 0.250 109.059 108.800 0.015 0.000 2.794 27 G HA2 0.162 4.126 3.960 0.006 0.000 0.249 27 G HA3 0.162 4.126 3.960 0.006 0.000 0.249 27 G C -2.242 172.669 174.900 0.018 0.000 1.236 27 G CA -0.876 44.233 45.100 0.015 0.000 0.880 27 G HN 0.182 nan 8.290 nan 0.000 0.586 28 P HA 0.275 nan 4.420 nan 0.000 0.274 28 P C -0.124 177.191 177.300 0.024 0.000 1.246 28 P CA -0.150 62.963 63.100 0.022 0.000 0.795 28 P CB 0.882 32.594 31.700 0.021 0.000 1.006 29 T N 1.137 115.709 114.554 0.030 0.000 2.799 29 T HA 0.371 4.724 4.350 0.006 0.000 0.286 29 T C -0.131 174.590 174.700 0.034 0.000 0.973 29 T CA -0.251 61.868 62.100 0.031 0.000 1.035 29 T CB 0.155 69.044 68.868 0.035 0.000 0.932 29 T HN 0.211 nan 8.240 nan 0.000 0.469 30 T N 3.006 117.578 114.554 0.030 0.000 2.767 30 T HA 0.486 4.840 4.350 0.006 0.000 0.288 30 T C -0.224 174.500 174.700 0.040 0.000 0.963 30 T CA -0.516 61.603 62.100 0.031 0.000 1.019 30 T CB 0.834 69.715 68.868 0.022 0.000 0.923 30 T HN 0.318 nan 8.240 nan 0.000 0.468 31 V N 5.189 125.134 119.914 0.051 0.000 2.376 31 V HA 0.365 4.489 4.120 0.006 0.000 0.287 31 V C -0.304 175.818 176.094 0.048 0.000 1.015 31 V CA -1.055 61.288 62.300 0.072 0.000 0.834 31 V CB 1.303 33.204 31.823 0.131 0.000 1.001 31 V HN 0.801 nan 8.190 nan 0.000 0.428 32 N N 4.075 122.794 118.700 0.032 0.000 2.437 32 N HA 0.470 5.213 4.740 0.006 0.000 0.259 32 N C -0.811 174.690 175.510 -0.015 0.000 0.983 32 N CA -0.234 52.816 53.050 0.001 0.000 0.937 32 N CB 2.486 40.972 38.487 -0.001 0.000 1.122 32 N HN 0.360 nan 8.380 nan 0.000 0.499 33 V N 2.648 122.520 119.914 -0.069 0.000 2.459 33 V HA 0.458 4.581 4.120 0.006 0.000 0.295 33 V C 0.325 176.344 176.094 -0.124 0.000 1.029 33 V CA -0.700 61.517 62.300 -0.138 0.000 0.874 33 V CB 1.832 33.447 31.823 -0.347 0.000 0.985 33 V HN 0.557 nan 8.190 nan 0.000 0.438 34 R N 4.875 125.315 120.500 -0.102 0.000 2.500 34 R HA 0.670 5.013 4.340 0.006 0.000 0.299 34 R C -1.790 174.455 176.300 -0.091 0.000 1.038 34 R CA -0.421 55.624 56.100 -0.092 0.000 0.903 34 R CB 1.280 31.545 30.300 -0.059 0.000 1.177 34 R HN 0.735 nan 8.270 nan 0.000 0.455 35 I N 3.135 123.637 120.570 -0.114 0.000 2.545 35 I HA 0.352 4.525 4.170 0.006 0.000 0.292 35 I C 0.070 176.129 176.117 -0.097 0.000 1.040 35 I CA -0.770 60.466 61.300 -0.107 0.000 1.068 35 I CB 2.539 40.452 38.000 -0.146 0.000 1.251 35 I HN 0.621 nan 8.210 nan 0.000 0.424 36 T N 0.506 115.013 114.554 -0.078 0.000 2.932 36 T HA 0.685 5.038 4.350 0.006 0.000 0.289 36 T C 0.619 175.278 174.700 -0.069 0.000 1.039 36 T CA -0.031 62.028 62.100 -0.067 0.000 1.024 36 T CB 1.847 70.687 68.868 -0.047 0.000 1.090 36 T HN 1.091 nan 8.240 nan 0.000 0.496 37 G N 0.773 109.537 108.800 -0.060 0.000 2.141 37 G HA2 -0.172 3.792 3.960 0.006 0.000 0.242 37 G HA3 -0.172 3.792 3.960 0.006 0.000 0.242 37 G C -0.091 174.769 174.900 -0.066 0.000 0.982 37 G CA 0.053 45.123 45.100 -0.050 0.000 0.662 37 G HN 0.886 nan 8.290 nan 0.000 0.527 38 L N 0.627 121.785 121.223 -0.108 0.000 2.418 38 L HA 0.651 4.995 4.340 0.006 0.000 0.265 38 L C 1.287 178.140 176.870 -0.029 0.000 1.143 38 L CA -0.329 54.409 54.840 -0.171 0.000 0.809 38 L CB 1.053 42.878 42.059 -0.390 0.000 1.124 38 L HN 0.322 nan 8.230 nan 0.000 0.456 39 A N 3.232 126.107 122.820 0.091 0.000 2.440 39 A HA 0.435 4.758 4.320 0.006 0.000 0.251 39 A C -2.256 175.457 177.584 0.216 0.000 1.089 39 A CA -1.149 50.983 52.037 0.158 0.000 0.779 39 A CB -0.476 18.637 19.000 0.188 0.000 1.022 39 A HN 0.412 nan 8.150 nan 0.000 0.492 40 P HA 0.408 nan 4.420 nan 0.000 0.266 40 P C 0.682 178.044 177.300 0.102 0.000 1.195 40 P CA 1.442 64.598 63.100 0.094 0.000 0.768 40 P CB 0.650 32.379 31.700 0.048 0.000 0.838 41 G N 0.726 109.582 108.800 0.094 0.000 2.316 41 G HA2 0.064 4.027 3.960 0.006 0.000 0.349 41 G HA3 0.064 4.027 3.960 0.006 0.000 0.349 41 G C -1.866 173.067 174.900 0.055 0.000 1.274 41 G CA -0.977 44.147 45.100 0.039 0.000 1.018 41 G HN 0.475 nan 8.290 nan 0.000 0.486 42 L N 1.442 122.637 121.223 -0.046 0.000 2.375 42 L HA 0.685 5.029 4.340 0.006 0.000 0.271 42 L C 0.421 177.179 176.870 -0.188 0.000 1.107 42 L CA -0.224 54.601 54.840 -0.026 0.000 0.806 42 L CB 1.228 43.278 42.059 -0.016 0.000 1.146 42 L HN 0.632 nan 8.230 nan 0.000 0.447 43 H N 1.041 120.134 119.070 0.037 0.000 2.865 43 H HA 0.368 4.926 4.556 0.004 0.000 0.362 43 H C -0.209 175.167 175.328 0.080 0.000 1.114 43 H CA -0.754 55.333 56.048 0.064 0.000 1.208 43 H CB 1.955 31.748 29.762 0.052 0.000 1.727 43 H HN 0.726 nan 8.280 nan 0.000 0.534 44 G N 1.487 110.412 108.800 0.207 0.000 2.441 44 G HA2 0.278 4.242 3.960 0.006 0.000 0.243 44 G HA3 0.278 4.242 3.960 0.006 0.000 0.243 44 G C -1.097 173.831 174.900 0.046 0.000 1.281 44 G CA 0.040 45.180 45.100 0.066 0.000 0.854 44 G HN 0.362 nan 8.290 nan 0.000 0.560 45 F N 2.605 122.267 119.950 -0.481 0.000 2.671 45 F HA 0.509 5.038 4.527 0.004 0.000 0.332 45 F C -0.560 175.006 175.800 -0.390 0.000 1.189 45 F CA -0.936 56.891 58.000 -0.288 0.000 0.988 45 F CB 1.147 40.085 39.000 -0.103 0.000 1.258 45 F HN 0.621 nan 8.300 nan 0.000 0.471 46 H N 4.331 123.269 119.070 -0.220 0.000 2.928 46 H HA 0.545 5.103 4.556 0.005 0.000 0.371 46 H C -1.470 173.727 175.328 -0.218 0.000 1.186 46 H CA -1.182 54.714 56.048 -0.254 0.000 1.134 46 H CB 2.541 32.064 29.762 -0.398 0.000 1.824 46 H HN 0.657 nan 8.280 nan 0.000 0.554 47 L N 3.033 124.237 121.223 -0.032 0.000 2.257 47 L HA 0.280 4.624 4.340 0.006 0.000 0.290 47 L C -0.466 176.472 176.870 0.114 0.000 1.044 47 L CA -0.264 54.581 54.840 0.008 0.000 0.810 47 L CB -0.046 41.994 42.059 -0.032 0.000 1.193 47 L HN 0.630 nan 8.230 nan 0.000 0.425 48 H N 2.911 121.982 119.070 0.002 0.000 2.517 48 H HA 0.101 4.661 4.556 0.007 0.000 0.346 48 H C 0.085 175.389 175.328 -0.041 0.000 1.222 48 H CA -0.504 55.576 56.048 0.053 0.000 1.314 48 H CB 1.813 31.624 29.762 0.082 0.000 1.609 48 H HN 0.674 nan 8.280 nan 0.000 0.571 49 E N 0.825 121.024 120.200 -0.002 0.000 2.077 49 E HA -0.137 4.217 4.350 0.006 0.000 0.193 49 E C -0.486 175.854 176.600 -0.433 0.000 0.989 49 E CA 1.306 57.530 56.400 -0.293 0.000 0.800 49 E CB 0.312 29.587 29.700 -0.710 0.000 0.746 49 E HN 0.326 nan 8.360 nan 0.000 0.452 50 Y N -1.887 118.455 120.300 0.070 0.000 2.485 50 Y HA 0.460 5.013 4.550 0.005 0.000 0.345 50 Y C 0.843 176.746 175.900 0.004 0.000 0.998 50 Y CA -0.866 57.250 58.100 0.027 0.000 1.059 50 Y CB 1.946 40.427 38.460 0.036 0.000 1.234 50 Y HN -0.127 nan 8.280 nan 0.000 0.461 51 G N 0.598 109.495 108.800 0.161 0.000 3.440 51 G HA2 -0.026 3.937 3.960 0.006 0.000 0.263 51 G HA3 -0.026 3.937 3.960 0.006 0.000 0.263 51 G C -0.434 174.501 174.900 0.058 0.000 1.236 51 G CA -0.129 45.012 45.100 0.068 0.000 0.927 51 G HN 0.490 nan 8.290 nan 0.000 0.530 52 D N 0.961 121.413 120.400 0.086 0.000 2.295 52 D HA 0.235 4.878 4.640 0.006 0.000 0.248 52 D C 1.122 177.437 176.300 0.025 0.000 1.154 52 D CA -0.085 53.936 54.000 0.035 0.000 0.857 52 D CB 1.266 42.069 40.800 0.005 0.000 1.117 52 D HN 0.091 nan 8.370 nan 0.000 0.468 53 T N -0.627 113.930 114.554 0.006 0.000 3.200 53 T HA 0.043 4.397 4.350 0.006 0.000 0.284 53 T C 1.591 176.287 174.700 -0.006 0.000 1.009 53 T CA 0.145 62.244 62.100 -0.003 0.000 0.907 53 T CB -0.071 68.791 68.868 -0.009 0.000 1.120 53 T HN 0.361 nan 8.240 nan 0.000 0.534 54 T N 0.940 115.490 114.554 -0.007 0.000 2.607 54 T HA -0.185 4.168 4.350 0.006 0.000 0.267 54 T C 1.327 176.023 174.700 -0.008 0.000 1.049 54 T CA 1.639 63.733 62.100 -0.010 0.000 1.162 54 T CB -0.713 68.146 68.868 -0.015 0.000 0.863 54 T HN 0.430 nan 8.240 nan 0.000 0.424 55 N N 2.079 120.776 118.700 -0.005 0.000 3.209 55 N HA 0.394 5.138 4.740 0.006 0.000 0.309 55 N C 0.765 176.274 175.510 -0.001 0.000 1.384 55 N CA 0.717 53.765 53.050 -0.002 0.000 1.173 55 N CB -0.478 38.009 38.487 0.000 0.000 1.460 55 N HN 0.791 nan 8.380 nan 0.000 0.534 56 G N 0.333 109.130 108.800 -0.006 0.000 2.547 56 G HA2 -0.335 3.628 3.960 0.006 0.000 0.271 56 G HA3 -0.335 3.628 3.960 0.006 0.000 0.271 56 G C 0.913 175.803 174.900 -0.017 0.000 1.209 56 G CA 0.051 45.144 45.100 -0.011 0.000 0.959 56 G HN 0.454 nan 8.290 nan 0.000 0.563 57 c N 0.984 119.567 118.600 -0.028 0.000 2.594 57 c HA 0.244 4.818 4.570 0.006 0.000 0.265 57 c C 2.981 177.049 174.090 -0.035 0.000 1.351 57 c CA 1.365 57.661 56.329 -0.055 0.000 1.744 57 c CB -1.044 41.410 42.510 -0.092 0.000 1.890 57 c HN 0.537 nan 8.230 nan 0.000 0.551 58 M N 1.002 120.602 119.600 0.001 0.000 2.319 58 M HA -0.044 4.440 4.480 0.006 0.000 0.265 58 M C 2.074 178.408 176.300 0.057 0.000 1.068 58 M CA 1.275 56.596 55.300 0.034 0.000 1.118 58 M CB -1.325 31.295 32.600 0.034 0.000 1.395 58 M HN 0.327 nan 8.290 nan 0.000 0.435 59 S N 0.058 115.783 115.700 0.042 0.000 2.555 59 S HA -0.053 4.420 4.470 0.006 0.000 0.230 59 S C 1.770 176.442 174.600 0.121 0.000 0.978 59 S CA 1.272 59.505 58.200 0.056 0.000 0.934 59 S CB -0.908 62.304 63.200 0.021 0.000 0.766 59 S HN 0.652 nan 8.310 nan 0.000 0.533 60 T N -0.806 113.818 114.554 0.118 0.000 3.118 60 T HA 0.428 4.781 4.350 0.006 0.000 0.260 60 T C 1.280 176.165 174.700 0.309 0.000 1.139 60 T CA 0.475 62.682 62.100 0.178 0.000 1.085 60 T CB -0.580 68.315 68.868 0.046 0.000 0.934 60 T HN 0.721 nan 8.240 nan 0.000 0.518 61 G N 1.194 110.178 108.800 0.306 0.000 2.568 61 G HA2 0.238 4.201 3.960 0.006 0.000 0.222 61 G HA3 0.238 4.201 3.960 0.006 0.000 0.222 61 G C 0.026 175.084 174.900 0.264 0.000 1.321 61 G CA -0.299 44.984 45.100 0.305 0.000 0.893 61 G HN 1.122 nan 8.290 nan 0.000 0.569 62 A N -1.176 121.691 122.820 0.078 0.000 2.298 62 A HA 0.795 5.119 4.320 0.006 0.000 0.302 62 A C 0.383 177.842 177.584 -0.208 0.000 1.177 62 A CA 0.165 52.143 52.037 -0.099 0.000 0.912 62 A CB 0.172 19.049 19.000 -0.206 0.000 1.331 62 A HN 1.031 nan 8.150 nan 0.000 0.504 63 H N -0.924 117.848 119.070 -0.496 0.000 2.815 63 H HA 0.143 4.702 4.556 0.005 0.000 0.350 63 H C -0.567 174.575 175.328 -0.311 0.000 1.080 63 H CA -0.288 55.458 56.048 -0.503 0.000 1.433 63 H CB 0.396 29.905 29.762 -0.421 0.000 1.432 63 H HN 0.491 nan 8.280 nan 0.000 0.592 64 F N 3.438 123.290 119.950 -0.162 0.000 2.590 64 F HA -0.071 4.459 4.527 0.005 0.000 0.389 64 F C 0.283 176.013 175.800 -0.116 0.000 1.049 64 F CA -0.143 57.768 58.000 -0.147 0.000 1.199 64 F CB -0.068 38.876 39.000 -0.093 0.000 1.058 64 F HN 0.497 nan 8.300 nan 0.000 0.556 65 N N 7.678 126.030 118.700 -0.581 0.000 2.687 65 N HA 0.337 5.081 4.740 0.006 0.000 0.275 65 N C -2.234 173.008 175.510 -0.446 0.000 1.789 65 N CA -1.624 51.158 53.050 -0.447 0.000 0.806 65 N CB 0.564 38.847 38.487 -0.340 0.000 1.256 65 N HN 0.181 nan 8.380 nan 0.000 0.500 66 P HA 0.010 nan 4.420 nan 0.000 0.218 66 P C 0.335 177.512 177.300 -0.204 0.000 1.149 66 P CA 1.037 63.895 63.100 -0.405 0.000 0.817 66 P CB 0.348 31.799 31.700 -0.414 0.000 0.785 67 N N -0.465 118.132 118.700 -0.171 0.000 2.322 67 N HA 0.037 4.780 4.740 0.006 0.000 0.194 67 N C -0.149 175.326 175.510 -0.058 0.000 1.126 67 N CA 0.083 53.079 53.050 -0.090 0.000 0.845 67 N CB -0.254 38.192 38.487 -0.069 0.000 0.976 67 N HN 0.153 nan 8.380 nan 0.000 0.475 68 K N 0.709 121.070 120.400 -0.065 0.000 3.278 68 K HA -0.183 4.140 4.320 0.006 0.000 0.270 68 K C -0.325 176.279 176.600 0.007 0.000 0.955 68 K CA 0.549 56.818 56.287 -0.031 0.000 0.723 68 K CB -1.604 30.876 32.500 -0.034 0.000 1.382 68 K HN 0.306 nan 8.250 nan 0.000 0.461 69 L N -0.744 120.508 121.223 0.048 0.000 2.391 69 L HA 0.452 4.795 4.340 0.006 0.000 0.266 69 L C 1.301 178.210 176.870 0.066 0.000 1.035 69 L CA -1.013 53.845 54.840 0.030 0.000 0.877 69 L CB 1.125 43.172 42.059 -0.019 0.000 1.504 69 L HN 0.244 nan 8.230 nan 0.000 0.503 70 T N -3.835 110.685 114.554 -0.057 0.000 2.912 70 T HA 0.285 4.638 4.350 0.006 0.000 0.280 70 T C -0.278 174.121 174.700 -0.501 0.000 0.989 70 T CA -0.560 61.470 62.100 -0.116 0.000 0.995 70 T CB 1.089 69.927 68.868 -0.050 0.000 1.077 70 T HN 0.478 nan 8.240 nan 0.000 0.531 71 H N -0.654 118.050 119.070 -0.612 0.000 2.897 71 H HA 0.519 5.079 4.556 0.007 0.000 0.347 71 H C 0.464 175.613 175.328 -0.297 0.000 1.068 71 H CA 1.591 57.278 56.048 -0.601 0.000 1.426 71 H CB -0.130 29.505 29.762 -0.212 0.000 1.410 71 H HN 1.079 nan 8.280 nan 0.000 0.597 72 G N 1.409 109.719 108.800 -0.817 0.000 2.645 72 G HA2 0.578 4.542 3.960 0.006 0.000 0.292 72 G HA3 0.578 4.542 3.960 0.006 0.000 0.292 72 G C -1.378 173.240 174.900 -0.471 0.000 1.415 72 G CA -0.391 44.420 45.100 -0.481 0.000 0.785 72 G HN 0.861 nan 8.290 nan 0.000 0.483 73 A N -0.151 122.532 122.820 -0.229 0.000 2.287 73 A HA 0.745 5.069 4.320 0.006 0.000 0.273 73 A C -1.213 176.317 177.584 -0.091 0.000 1.091 73 A CA -1.087 50.874 52.037 -0.127 0.000 0.817 73 A CB 0.648 19.612 19.000 -0.060 0.000 1.069 73 A HN 0.337 nan 8.150 nan 0.000 0.492 74 P HA -0.080 nan 4.420 nan 0.000 0.218 74 P C 1.320 178.609 177.300 -0.019 0.000 1.148 74 P CA 1.865 64.957 63.100 -0.013 0.000 0.822 74 P CB 0.147 31.860 31.700 0.022 0.000 0.784 75 G N -1.598 107.190 108.800 -0.020 0.000 2.880 75 G HA2 -0.041 3.922 3.960 0.006 0.000 0.209 75 G HA3 -0.041 3.922 3.960 0.006 0.000 0.209 75 G C 0.253 175.136 174.900 -0.028 0.000 1.157 75 G CA -0.025 45.065 45.100 -0.018 0.000 0.779 75 G HN 0.187 nan 8.290 nan 0.000 0.539 76 D N -0.203 120.169 120.400 -0.046 0.000 2.360 76 D HA 0.243 4.887 4.640 0.006 0.000 0.242 76 D C 1.218 177.487 176.300 -0.052 0.000 1.184 76 D CA -0.226 53.741 54.000 -0.055 0.000 0.930 76 D CB 1.146 41.896 40.800 -0.083 0.000 1.161 76 D HN -0.027 nan 8.370 nan 0.000 0.447 77 E N -0.013 120.158 120.200 -0.049 0.000 2.086 77 E HA 0.120 4.473 4.350 0.006 0.000 0.190 77 E C 0.153 176.721 176.600 -0.054 0.000 0.975 77 E CA 0.531 56.905 56.400 -0.042 0.000 0.813 77 E CB 0.145 29.825 29.700 -0.034 0.000 0.768 77 E HN 0.403 nan 8.360 nan 0.000 0.457 78 I N 2.783 123.312 120.570 -0.069 0.000 2.291 78 I HA 0.304 4.478 4.170 0.006 0.000 0.290 78 I C -0.447 175.586 176.117 -0.141 0.000 1.050 78 I CA -0.277 60.971 61.300 -0.087 0.000 1.245 78 I CB 0.348 38.303 38.000 -0.076 0.000 1.405 78 I HN 0.021 nan 8.210 nan 0.000 0.478 79 R N 2.870 123.278 120.500 -0.154 0.000 2.664 79 R HA 0.456 4.800 4.340 0.006 0.000 0.266 79 R C -1.273 174.935 176.300 -0.152 0.000 1.046 79 R CA -1.088 54.873 56.100 -0.233 0.000 0.885 79 R CB 0.897 31.090 30.300 -0.178 0.000 1.254 79 R HN 0.377 nan 8.270 nan 0.000 0.465 80 H N 0.279 119.315 119.070 -0.056 0.000 2.790 80 H HA 0.198 4.758 4.556 0.006 0.000 0.358 80 H C 1.147 176.442 175.328 -0.056 0.000 1.103 80 H CA 0.202 56.218 56.048 -0.053 0.000 1.426 80 H CB 1.426 31.200 29.762 0.020 0.000 1.424 80 H HN 0.823 nan 8.280 nan 0.000 0.599 81 A N 3.022 125.864 122.820 0.036 0.000 1.978 81 A HA -0.142 4.182 4.320 0.006 0.000 0.220 81 A C 2.358 180.024 177.584 0.136 0.000 1.170 81 A CA 1.621 53.683 52.037 0.041 0.000 0.636 81 A CB -0.794 18.183 19.000 -0.038 0.000 0.810 81 A HN 0.876 nan 8.150 nan 0.000 0.448 82 G N -0.678 108.223 108.800 0.169 0.000 3.181 82 G HA2 0.211 4.175 3.960 0.006 0.000 0.219 82 G HA3 0.211 4.175 3.960 0.006 0.000 0.219 82 G C -0.521 174.423 174.900 0.073 0.000 1.182 82 G CA -0.047 45.136 45.100 0.139 0.000 0.791 82 G HN 0.324 nan 8.290 nan 0.000 0.537 83 D N 0.894 121.345 120.400 0.086 0.000 2.402 83 D HA 0.220 4.864 4.640 0.006 0.000 0.235 83 D C 1.256 177.620 176.300 0.108 0.000 1.226 83 D CA -0.084 53.972 54.000 0.094 0.000 0.918 83 D CB 1.352 42.122 40.800 -0.051 0.000 1.043 83 D HN 0.115 nan 8.370 nan 0.000 0.506 84 L N 1.179 122.499 121.223 0.162 0.000 2.607 84 L HA 0.248 4.592 4.340 0.006 0.000 0.228 84 L C 1.520 178.490 176.870 0.165 0.000 1.123 84 L CA -0.075 54.852 54.840 0.145 0.000 0.890 84 L CB -0.224 41.935 42.059 0.168 0.000 1.103 84 L HN 0.558 nan 8.230 nan 0.000 0.468 85 G N 0.885 109.791 108.800 0.177 0.000 2.496 85 G HA2 -0.235 3.729 3.960 0.006 0.000 0.243 85 G HA3 -0.235 3.729 3.960 0.006 0.000 0.243 85 G C -0.376 174.606 174.900 0.137 0.000 1.176 85 G CA -0.491 44.697 45.100 0.147 0.000 0.940 85 G HN 0.226 nan 8.290 nan 0.000 0.573 86 N N -0.169 118.596 118.700 0.108 0.000 2.335 86 N HA 0.679 5.422 4.740 0.006 0.000 0.304 86 N C -1.127 174.421 175.510 0.064 0.000 1.135 86 N CA -0.451 52.656 53.050 0.095 0.000 0.817 86 N CB 1.913 40.445 38.487 0.075 0.000 1.294 86 N HN 0.399 nan 8.380 nan 0.000 0.497 87 I N 1.302 121.902 120.570 0.051 0.000 2.433 87 I HA 0.266 4.439 4.170 0.006 0.000 0.292 87 I C -0.473 175.661 176.117 0.028 0.000 1.001 87 I CA -0.909 60.371 61.300 -0.033 0.000 1.119 87 I CB 1.702 39.604 38.000 -0.164 0.000 1.289 87 I HN 0.154 nan 8.210 nan 0.000 0.438 88 V N 6.485 126.401 119.914 0.002 0.000 2.383 88 V HA 0.674 4.797 4.120 0.006 0.000 0.275 88 V C 0.414 176.521 176.094 0.020 0.000 1.036 88 V CA -0.821 61.498 62.300 0.033 0.000 0.889 88 V CB 1.036 32.869 31.823 0.016 0.000 0.985 88 V HN 0.824 nan 8.190 nan 0.000 0.459 89 A N 4.867 127.729 122.820 0.069 0.000 2.289 89 A HA 0.618 4.942 4.320 0.006 0.000 0.298 89 A C 0.443 178.044 177.584 0.029 0.000 1.208 89 A CA -0.659 51.395 52.037 0.028 0.000 0.845 89 A CB 0.138 19.159 19.000 0.035 0.000 1.125 89 A HN 0.983 nan 8.150 nan 0.000 0.517 90 N N 2.212 120.914 118.700 0.003 0.000 2.290 90 N HA 0.307 5.050 4.740 0.006 0.000 0.269 90 N C 1.040 176.555 175.510 0.008 0.000 1.295 90 N CA 0.222 53.275 53.050 0.004 0.000 0.932 90 N CB 0.158 38.641 38.487 -0.006 0.000 1.128 90 N HN 0.496 nan 8.380 nan 0.000 0.532 91 A N -1.391 121.433 122.820 0.006 0.000 2.121 91 A HA -0.104 4.220 4.320 0.006 0.000 0.218 91 A C 1.054 178.640 177.584 0.004 0.000 1.154 91 A CA 1.256 53.297 52.037 0.008 0.000 0.679 91 A CB -0.519 18.484 19.000 0.005 0.000 0.795 91 A HN 0.687 nan 8.150 nan 0.000 0.458 92 D N -1.473 118.926 120.400 -0.002 0.000 2.349 92 D HA 0.245 4.888 4.640 0.006 0.000 0.214 92 D C 1.227 177.521 176.300 -0.010 0.000 1.063 92 D CA 1.055 55.052 54.000 -0.006 0.000 0.847 92 D CB 0.342 41.136 40.800 -0.010 0.000 0.933 92 D HN 0.559 nan 8.370 nan 0.000 0.513 93 G N 0.568 109.362 108.800 -0.010 0.000 2.130 93 G HA2 -0.224 3.740 3.960 0.006 0.000 0.216 93 G HA3 -0.224 3.740 3.960 0.006 0.000 0.216 93 G C 0.054 174.928 174.900 -0.045 0.000 0.999 93 G CA -0.039 45.050 45.100 -0.019 0.000 0.686 93 G HN 0.223 nan 8.290 nan 0.000 0.515 94 V N 0.328 120.218 119.914 -0.040 0.000 2.495 94 V HA 0.845 4.968 4.120 0.006 0.000 0.298 94 V C 0.391 176.448 176.094 -0.061 0.000 1.031 94 V CA -0.193 62.075 62.300 -0.055 0.000 0.871 94 V CB 1.846 33.644 31.823 -0.042 0.000 0.988 94 V HN 1.273 nan 8.190 nan 0.000 0.432 95 A N 4.108 126.875 122.820 -0.089 0.000 2.323 95 A HA 0.740 5.063 4.320 0.006 0.000 0.305 95 A C -0.411 177.105 177.584 -0.113 0.000 1.275 95 A CA -0.489 51.487 52.037 -0.101 0.000 0.804 95 A CB 0.527 19.443 19.000 -0.140 0.000 1.152 95 A HN 0.822 nan 8.150 nan 0.000 0.487 96 E N 0.936 121.084 120.200 -0.086 0.000 2.176 96 E HA 0.604 4.957 4.350 0.006 0.000 0.267 96 E C -1.465 175.088 176.600 -0.078 0.000 0.893 96 E CA -0.512 55.839 56.400 -0.083 0.000 0.761 96 E CB 2.352 32.018 29.700 -0.056 0.000 1.133 96 E HN 0.542 nan 8.360 nan 0.000 0.409 97 V N 2.411 122.271 119.914 -0.089 0.000 3.106 97 V HA 0.319 4.442 4.120 0.006 0.000 0.280 97 V C -1.567 174.491 176.094 -0.060 0.000 1.525 97 V CA -0.389 61.869 62.300 -0.070 0.000 0.999 97 V CB 2.549 34.325 31.823 -0.078 0.000 1.186 97 V HN 0.666 nan 8.190 nan 0.000 0.448 98 T N 6.904 121.439 114.554 -0.031 0.000 2.771 98 T HA 0.714 5.067 4.350 0.006 0.000 0.281 98 T C -0.500 174.202 174.700 0.004 0.000 0.982 98 T CA -0.223 61.870 62.100 -0.012 0.000 0.978 98 T CB 0.928 69.793 68.868 -0.005 0.000 0.930 98 T HN 0.574 nan 8.240 nan 0.000 0.447 99 L N 2.596 123.833 121.223 0.025 0.000 2.322 99 L HA 0.839 5.182 4.340 0.006 0.000 0.269 99 L C -0.616 176.282 176.870 0.046 0.000 1.012 99 L CA -1.264 53.603 54.840 0.045 0.000 0.815 99 L CB 1.804 43.914 42.059 0.085 0.000 1.295 99 L HN 0.277 nan 8.230 nan 0.000 0.438 100 V N 0.399 120.338 119.914 0.042 0.000 2.656 100 V HA 0.507 4.631 4.120 0.006 0.000 0.307 100 V C -1.251 174.868 176.094 0.042 0.000 1.051 100 V CA -0.404 61.919 62.300 0.038 0.000 0.893 100 V CB 2.169 34.008 31.823 0.027 0.000 0.999 100 V HN 0.768 nan 8.190 nan 0.000 0.426 101 D N 1.868 122.294 120.400 0.043 0.000 2.661 101 D HA 0.434 5.078 4.640 0.006 0.000 0.228 101 D C 0.381 176.705 176.300 0.039 0.000 1.183 101 D CA -0.468 53.558 54.000 0.043 0.000 0.844 101 D CB 1.951 42.785 40.800 0.056 0.000 1.555 101 D HN 0.318 nan 8.370 nan 0.000 0.453 102 N N 0.300 119.021 118.700 0.035 0.000 2.409 102 N HA -0.004 4.739 4.740 0.006 0.000 0.174 102 N C 0.471 176.006 175.510 0.042 0.000 1.037 102 N CA 0.702 53.771 53.050 0.032 0.000 0.898 102 N CB 0.323 38.824 38.487 0.022 0.000 1.010 102 N HN 0.492 nan 8.380 nan 0.000 0.445 103 Q N 0.414 120.246 119.800 0.052 0.000 2.280 103 Q HA 0.242 4.586 4.340 0.006 0.000 0.201 103 Q C 0.135 176.209 176.000 0.123 0.000 0.890 103 Q CA 0.093 55.938 55.803 0.071 0.000 0.947 103 Q CB 0.515 29.285 28.738 0.053 0.000 1.081 103 Q HN 0.408 nan 8.270 nan 0.000 0.502 104 I N -2.337 118.293 120.570 0.101 0.000 2.833 104 I HA 0.471 4.645 4.170 0.006 0.000 0.286 104 I C -2.850 173.301 176.117 0.057 0.000 1.287 104 I CA -2.587 58.773 61.300 0.100 0.000 1.046 104 I CB 0.587 38.629 38.000 0.070 0.000 1.612 104 I HN -0.275 nan 8.210 nan 0.000 0.585 105 P HA 0.225 nan 4.420 nan 0.000 0.272 105 P C 0.408 177.718 177.300 0.016 0.000 1.240 105 P CA -0.214 62.909 63.100 0.038 0.000 0.791 105 P CB 1.135 32.863 31.700 0.047 0.000 0.978 106 L N -0.768 120.461 121.223 0.010 0.000 2.640 106 L HA 0.202 4.545 4.340 0.006 0.000 0.230 106 L C 0.597 177.467 176.870 0.001 0.000 1.123 106 L CA 0.314 55.153 54.840 -0.001 0.000 0.900 106 L CB -0.391 41.668 42.059 -0.000 0.000 1.146 106 L HN 0.486 nan 8.230 nan 0.000 0.484 107 T N -2.990 111.570 114.554 0.010 0.000 2.812 107 T HA 0.778 5.132 4.350 0.006 0.000 0.294 107 T C 0.088 174.801 174.700 0.022 0.000 1.159 107 T CA -0.281 61.826 62.100 0.013 0.000 1.008 107 T CB 2.249 71.125 68.868 0.013 0.000 1.289 107 T HN 0.186 nan 8.240 nan 0.000 0.514 108 G N 0.983 109.796 108.800 0.023 0.000 2.728 108 G HA2 -0.021 3.943 3.960 0.006 0.000 0.294 108 G HA3 -0.021 3.943 3.960 0.006 0.000 0.294 108 G C -2.260 172.664 174.900 0.041 0.000 1.342 108 G CA -0.265 44.853 45.100 0.030 0.000 0.866 108 G HN 0.746 nan 8.290 nan 0.000 0.534 109 P HA 0.025 nan 4.420 nan 0.000 0.218 109 P C 1.134 178.494 177.300 0.101 0.000 1.149 109 P CA 1.273 64.410 63.100 0.061 0.000 0.817 109 P CB 0.016 31.747 31.700 0.051 0.000 0.785 110 N N -0.955 117.816 118.700 0.118 0.000 2.327 110 N HA 0.042 4.786 4.740 0.006 0.000 0.231 110 N C 0.054 175.665 175.510 0.169 0.000 1.130 110 N CA 0.095 53.280 53.050 0.225 0.000 0.845 110 N CB -0.509 38.103 38.487 0.209 0.000 1.073 110 N HN 0.013 nan 8.380 nan 0.000 0.496 111 S N 0.111 115.849 115.700 0.062 0.000 2.568 111 S HA 0.066 4.540 4.470 0.006 0.000 0.282 111 S C 1.298 175.818 174.600 -0.134 0.000 1.338 111 S CA -0.406 57.787 58.200 -0.013 0.000 1.045 111 S CB 0.637 63.830 63.200 -0.012 0.000 0.873 111 S HN 0.183 nan 8.310 nan 0.000 0.516 112 V N 3.100 122.914 119.914 -0.165 0.000 3.483 112 V HA 0.409 4.532 4.120 0.006 0.000 0.301 112 V C 0.200 176.186 176.094 -0.180 0.000 1.389 112 V CA -0.358 61.766 62.300 -0.294 0.000 1.101 112 V CB -0.129 31.532 31.823 -0.269 0.000 0.971 112 V HN 0.557 nan 8.190 nan 0.000 0.434 113 V N 2.838 122.687 119.914 -0.109 0.000 2.529 113 V HA 0.552 4.675 4.120 0.006 0.000 0.292 113 V C 1.680 177.732 176.094 -0.071 0.000 1.028 113 V CA 1.362 63.621 62.300 -0.069 0.000 1.074 113 V CB -0.159 31.641 31.823 -0.039 0.000 0.958 113 V HN 0.957 nan 8.190 nan 0.000 0.481 114 G N 4.272 113.039 108.800 -0.055 0.000 2.176 114 G HA2 -0.206 3.757 3.960 0.006 0.000 0.253 114 G HA3 -0.206 3.757 3.960 0.006 0.000 0.253 114 G C 0.355 175.232 174.900 -0.039 0.000 0.979 114 G CA 0.219 45.299 45.100 -0.035 0.000 0.641 114 G HN 0.617 nan 8.290 nan 0.000 0.530 115 R N -0.043 120.402 120.500 -0.092 0.000 2.730 115 R HA 0.840 5.183 4.340 0.006 0.000 0.228 115 R C 0.245 176.508 176.300 -0.062 0.000 1.312 115 R CA -0.079 55.959 56.100 -0.104 0.000 1.093 115 R CB 0.794 30.936 30.300 -0.264 0.000 1.583 115 R HN 0.589 nan 8.270 nan 0.000 0.535 116 A N 0.730 123.524 122.820 -0.042 0.000 2.356 116 A HA 0.621 4.945 4.320 0.006 0.000 0.323 116 A C -0.947 176.606 177.584 -0.051 0.000 1.119 116 A CA -0.714 51.303 52.037 -0.034 0.000 0.790 116 A CB 1.053 20.040 19.000 -0.021 0.000 1.273 116 A HN 0.453 nan 8.150 nan 0.000 0.452 117 L N 1.567 122.743 121.223 -0.079 0.000 2.307 117 L HA 0.616 4.960 4.340 0.006 0.000 0.284 117 L C -0.995 175.782 176.870 -0.154 0.000 1.023 117 L CA -0.768 53.985 54.840 -0.146 0.000 0.810 117 L CB 1.875 43.861 42.059 -0.121 0.000 1.231 117 L HN 0.449 nan 8.230 nan 0.000 0.423 118 V N 3.876 123.658 119.914 -0.220 0.000 2.588 118 V HA 0.371 4.495 4.120 0.006 0.000 0.304 118 V C -0.390 175.594 176.094 -0.184 0.000 1.042 118 V CA -0.758 61.375 62.300 -0.279 0.000 0.877 118 V CB 2.421 33.877 31.823 -0.611 0.000 0.996 118 V HN 0.439 nan 8.190 nan 0.000 0.425 119 V N 5.127 124.993 119.914 -0.080 0.000 2.394 119 V HA 0.528 4.652 4.120 0.006 0.000 0.282 119 V C -0.151 175.896 176.094 -0.078 0.000 1.031 119 V CA -0.138 62.207 62.300 0.074 0.000 0.881 119 V CB 1.000 32.901 31.823 0.129 0.000 0.982 119 V HN 0.897 nan 8.190 nan 0.000 0.451 120 H N 4.058 123.222 119.070 0.157 0.000 2.517 120 H HA 0.287 4.846 4.556 0.005 0.000 0.346 120 H C 0.655 176.134 175.328 0.252 0.000 1.222 120 H CA 0.055 56.209 56.048 0.177 0.000 1.314 120 H CB 1.840 31.721 29.762 0.198 0.000 1.609 120 H HN 0.821 nan 8.280 nan 0.000 0.571 121 E N 1.154 121.552 120.200 0.332 0.000 2.158 121 E HA -0.001 4.352 4.350 0.006 0.000 0.191 121 E C -0.189 176.506 176.600 0.157 0.000 0.982 121 E CA 0.489 57.049 56.400 0.267 0.000 0.823 121 E CB 0.389 30.188 29.700 0.166 0.000 0.766 121 E HN 0.369 nan 8.360 nan 0.000 0.468 122 L N 0.708 121.988 121.223 0.096 0.000 2.271 122 L HA 0.382 4.725 4.340 0.006 0.000 0.265 122 L C 0.194 177.035 176.870 -0.049 0.000 1.013 122 L CA -1.100 53.717 54.840 -0.038 0.000 0.820 122 L CB 1.333 43.389 42.059 -0.005 0.000 1.352 122 L HN -0.023 nan 8.230 nan 0.000 0.443 123 E N 1.023 121.176 120.200 -0.078 0.000 2.384 123 E HA -0.050 4.303 4.350 0.006 0.000 0.266 123 E C -0.987 175.632 176.600 0.031 0.000 1.012 123 E CA -0.464 55.917 56.400 -0.031 0.000 0.901 123 E CB 0.825 30.506 29.700 -0.032 0.000 0.967 123 E HN 0.424 nan 8.360 nan 0.000 0.435 124 D N 3.154 123.606 120.400 0.087 0.000 2.348 124 D HA -0.044 4.600 4.640 0.006 0.000 0.253 124 D C 0.135 176.515 176.300 0.132 0.000 1.161 124 D CA -0.337 53.758 54.000 0.159 0.000 0.876 124 D CB 1.009 41.989 40.800 0.299 0.000 1.160 124 D HN 0.501 nan 8.370 nan 0.000 0.459 125 D N 3.022 123.493 120.400 0.119 0.000 2.328 125 D HA -0.041 4.602 4.640 0.006 0.000 0.226 125 D C 1.007 177.375 176.300 0.112 0.000 1.066 125 D CA -0.279 53.776 54.000 0.092 0.000 0.861 125 D CB -0.238 40.597 40.800 0.058 0.000 0.912 125 D HN 0.282 nan 8.370 nan 0.000 0.521 126 L N -0.792 120.537 121.223 0.177 0.000 4.429 126 L HA -0.170 4.174 4.340 0.006 0.000 0.422 126 L C 1.685 178.562 176.870 0.012 0.000 1.149 126 L CA 1.009 55.882 54.840 0.055 0.000 0.972 126 L CB -1.899 40.170 42.059 0.016 0.000 2.059 126 L HN 0.499 nan 8.230 nan 0.000 0.870 127 G N -2.212 106.678 108.800 0.149 0.000 2.299 127 G HA2 -0.333 3.631 3.960 0.006 0.000 0.237 127 G HA3 -0.333 3.631 3.960 0.006 0.000 0.237 127 G C 0.814 175.745 174.900 0.052 0.000 1.027 127 G CA 0.218 45.375 45.100 0.095 0.000 0.619 127 G HN 0.329 nan 8.290 nan 0.000 0.513 128 K N 1.619 122.042 120.400 0.038 0.000 2.551 128 K HA 0.314 4.637 4.320 0.006 0.000 0.204 128 K C 1.757 178.380 176.600 0.039 0.000 1.033 128 K CA 0.638 56.941 56.287 0.028 0.000 1.187 128 K CB 0.315 32.824 32.500 0.016 0.000 0.900 128 K HN 0.495 nan 8.250 nan 0.000 0.499 129 G N 0.703 109.536 108.800 0.055 0.000 3.088 129 G HA2 0.116 4.079 3.960 0.006 0.000 0.217 129 G HA3 0.116 4.079 3.960 0.006 0.000 0.217 129 G C 0.879 175.826 174.900 0.078 0.000 1.159 129 G CA 0.044 45.182 45.100 0.064 0.000 0.760 129 G HN 0.362 nan 8.290 nan 0.000 0.550 130 G N 0.230 109.070 108.800 0.066 0.000 2.412 130 G HA2 -0.294 3.670 3.960 0.006 0.000 0.297 130 G HA3 -0.294 3.670 3.960 0.006 0.000 0.297 130 G C 0.015 174.968 174.900 0.088 0.000 0.965 130 G CA 0.973 46.108 45.100 0.059 0.000 1.134 130 G HN 0.909 nan 8.290 nan 0.000 0.511 131 H N -1.919 117.153 119.070 0.002 0.000 2.710 131 H HA 0.534 5.094 4.556 0.005 0.000 0.361 131 H C 1.263 176.586 175.328 -0.008 0.000 1.175 131 H CA -0.255 55.792 56.048 -0.003 0.000 1.206 131 H CB 1.213 30.973 29.762 -0.003 0.000 1.750 131 H HN 0.093 nan 8.280 nan 0.000 0.553 132 E N 2.020 122.413 120.200 0.321 0.000 2.160 132 E HA -0.141 4.213 4.350 0.006 0.000 0.195 132 E C 1.033 177.742 176.600 0.181 0.000 0.991 132 E CA 1.200 57.724 56.400 0.207 0.000 0.810 132 E CB 0.112 29.888 29.700 0.127 0.000 0.742 132 E HN 0.678 nan 8.360 nan 0.000 0.466 133 L N 0.023 121.376 121.223 0.216 0.000 2.446 133 L HA 0.018 4.362 4.340 0.006 0.000 0.219 133 L C 2.375 179.184 176.870 -0.101 0.000 1.116 133 L CA 0.015 54.818 54.840 -0.060 0.000 0.844 133 L CB 0.072 41.979 42.059 -0.254 0.000 0.970 133 L HN 0.045 nan 8.230 nan 0.000 0.457 134 S N 0.382 116.070 115.700 -0.020 0.000 2.402 134 S HA -0.135 4.339 4.470 0.006 0.000 0.233 134 S C 1.717 176.338 174.600 0.036 0.000 1.030 134 S CA 1.305 59.512 58.200 0.010 0.000 1.003 134 S CB -0.118 63.124 63.200 0.071 0.000 0.813 134 S HN 0.373 nan 8.310 nan 0.000 0.477 135 L N 0.636 121.874 121.223 0.024 0.000 2.607 135 L HA 0.110 4.454 4.340 0.006 0.000 0.228 135 L C 2.115 179.012 176.870 0.046 0.000 1.123 135 L CA 0.684 55.549 54.840 0.042 0.000 0.890 135 L CB -0.172 41.903 42.059 0.026 0.000 1.103 135 L HN 0.446 nan 8.230 nan 0.000 0.468 136 T N -5.797 108.736 114.554 -0.035 0.000 3.238 136 T HA -0.045 4.308 4.350 0.006 0.000 0.242 136 T C 1.619 176.112 174.700 -0.344 0.000 0.980 136 T CA 0.818 62.871 62.100 -0.080 0.000 1.235 136 T CB -0.120 68.684 68.868 -0.108 0.000 1.069 136 T HN 0.129 nan 8.240 nan 0.000 0.407 137 T N -1.865 112.410 114.554 -0.465 0.000 3.001 137 T HA 0.477 4.830 4.350 0.006 0.000 0.251 137 T C 1.908 176.186 174.700 -0.703 0.000 1.040 137 T CA 0.950 62.659 62.100 -0.652 0.000 0.985 137 T CB -0.150 68.479 68.868 -0.399 0.000 1.011 137 T HN 1.294 nan 8.240 nan 0.000 0.509 138 G N 2.492 110.900 108.800 -0.652 0.000 2.162 138 G HA2 -0.374 3.589 3.960 0.006 0.000 0.260 138 G HA3 -0.374 3.589 3.960 0.006 0.000 0.260 138 G C 0.272 175.069 174.900 -0.172 0.000 0.976 138 G CA 0.436 45.338 45.100 -0.330 0.000 0.655 138 G HN 1.002 nan 8.290 nan 0.000 0.533 139 N N -1.660 116.893 118.700 -0.245 0.000 2.738 139 N HA -0.179 4.565 4.740 0.006 0.000 0.249 139 N C 1.212 176.642 175.510 -0.133 0.000 1.047 139 N CA 0.870 53.773 53.050 -0.245 0.000 0.707 139 N CB -1.096 37.175 38.487 -0.360 0.000 0.937 139 N HN 1.511 nan 8.380 nan 0.000 0.545 140 A N 0.592 123.344 122.820 -0.113 0.000 2.275 140 A HA 0.492 4.816 4.320 0.006 0.000 0.212 140 A C 1.423 179.030 177.584 0.037 0.000 1.201 140 A CA 1.367 53.383 52.037 -0.035 0.000 0.843 140 A CB -0.132 18.830 19.000 -0.064 0.000 0.873 140 A HN 1.227 nan 8.150 nan 0.000 0.492 141 G N -1.228 107.583 108.800 0.018 0.000 2.693 141 G HA2 0.198 4.162 3.960 0.006 0.000 0.226 141 G HA3 0.198 4.162 3.960 0.006 0.000 0.226 141 G C 0.603 175.613 174.900 0.183 0.000 1.354 141 G CA -0.310 44.837 45.100 0.078 0.000 0.873 141 G HN 1.461 nan 8.290 nan 0.000 0.562 142 G N -0.764 108.129 108.800 0.154 0.000 2.750 142 G HA2 0.457 4.420 3.960 0.006 0.000 0.250 142 G HA3 0.457 4.420 3.960 0.006 0.000 0.250 142 G C 0.271 175.284 174.900 0.188 0.000 1.230 142 G CA 0.140 45.333 45.100 0.155 0.000 0.883 142 G HN 0.771 nan 8.290 nan 0.000 0.573 143 R N 0.425 120.974 120.500 0.081 0.000 2.215 143 R HA 0.298 4.642 4.340 0.006 0.000 0.336 143 R C 1.091 177.359 176.300 -0.053 0.000 0.996 143 R CA -0.526 55.538 56.100 -0.060 0.000 0.847 143 R CB 1.321 31.544 30.300 -0.127 0.000 1.127 143 R HN 0.400 nan 8.270 nan 0.000 0.465 144 L N 1.458 122.648 121.223 -0.054 0.000 2.131 144 L HA 0.159 4.503 4.340 0.006 0.000 0.206 144 L C 0.733 177.573 176.870 -0.051 0.000 1.087 144 L CA 0.775 55.597 54.840 -0.029 0.000 0.767 144 L CB 0.084 42.136 42.059 -0.012 0.000 0.917 144 L HN 0.662 nan 8.230 nan 0.000 0.441 145 A N -1.438 121.334 122.820 -0.079 0.000 2.605 145 A HA 0.580 4.904 4.320 0.006 0.000 0.294 145 A C -1.232 176.299 177.584 -0.089 0.000 1.062 145 A CA -0.598 51.400 52.037 -0.066 0.000 0.682 145 A CB 1.042 20.016 19.000 -0.043 0.000 1.278 145 A HN 0.223 nan 8.150 nan 0.000 0.410 146 c N -0.785 117.771 118.600 -0.073 0.000 3.318 146 c HA 1.060 5.633 4.570 0.006 0.000 0.322 146 c C 0.105 174.169 174.090 -0.045 0.000 1.398 146 c CA -0.144 56.136 56.329 -0.081 0.000 1.339 146 c CB 1.237 43.671 42.510 -0.127 0.000 1.668 146 c HN 2.389 nan 8.230 nan 0.000 0.462 147 G N 0.038 108.816 108.800 -0.038 0.000 2.742 147 G HA2 0.618 4.582 3.960 0.006 0.000 0.296 147 G HA3 0.618 4.582 3.960 0.006 0.000 0.296 147 G C -1.424 173.463 174.900 -0.022 0.000 1.436 147 G CA -0.505 44.582 45.100 -0.021 0.000 0.928 147 G HN 1.194 nan 8.290 nan 0.000 0.520 148 V N 0.831 120.736 119.914 -0.016 0.000 2.686 148 V HA 0.235 4.359 4.120 0.006 0.000 0.295 148 V C 0.652 176.736 176.094 -0.017 0.000 1.055 148 V CA -0.537 61.754 62.300 -0.016 0.000 1.050 148 V CB 1.566 33.383 31.823 -0.009 0.000 0.984 148 V HN 0.508 nan 8.190 nan 0.000 0.482 149 V N 4.755 124.653 119.914 -0.027 0.000 2.405 149 V HA 0.512 4.635 4.120 0.006 0.000 0.264 149 V C 0.869 176.950 176.094 -0.022 0.000 1.048 149 V CA 0.448 62.731 62.300 -0.027 0.000 0.966 149 V CB 0.551 32.346 31.823 -0.046 0.000 1.015 149 V HN 1.046 nan 8.190 nan 0.000 0.477 150 G N 4.390 113.182 108.800 -0.013 0.000 2.511 150 G HA2 0.687 4.651 3.960 0.006 0.000 0.318 150 G HA3 0.687 4.651 3.960 0.006 0.000 0.318 150 G C -0.777 174.118 174.900 -0.008 0.000 1.210 150 G CA -1.050 44.044 45.100 -0.010 0.000 0.969 150 G HN 0.585 nan 8.290 nan 0.000 0.484 151 L N 0.869 122.088 121.223 -0.007 0.000 2.426 151 L HA 0.411 4.755 4.340 0.006 0.000 0.271 151 L C 0.717 177.586 176.870 -0.002 0.000 1.169 151 L CA -0.189 54.649 54.840 -0.004 0.000 0.836 151 L CB 0.860 42.917 42.059 -0.004 0.000 1.112 151 L HN 0.633 nan 8.230 nan 0.000 0.465 152 T N -0.189 114.364 114.554 -0.001 0.000 2.864 152 T HA 0.695 5.049 4.350 0.006 0.000 0.289 152 T C -2.433 172.267 174.700 0.000 0.000 1.082 152 T CA -1.381 60.719 62.100 -0.000 0.000 1.009 152 T CB 1.538 70.406 68.868 0.001 0.000 1.234 152 T HN 0.315 nan 8.240 nan 0.000 0.526 153 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