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 3f4f_1_A DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLEES ARGAGGFG 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.311 176.300 0.019 0.000 2.045 6 D CA 0.000 54.011 54.000 0.019 0.000 0.868 6 D CB 0.000 40.811 40.800 0.019 0.000 0.688 7 K N -0.020 120.390 120.400 0.017 0.000 2.447 7 K HA 0.264 4.590 4.320 0.009 0.000 0.205 7 K C 0.053 176.661 176.600 0.014 0.000 1.059 7 K CA -0.164 56.134 56.287 0.018 0.000 1.065 7 K CB 1.725 34.236 32.500 0.019 0.000 0.885 7 K HN 0.239 nan 8.250 nan 0.000 0.545 8 V N 2.731 122.651 119.914 0.010 0.000 2.432 8 V HA 0.165 4.291 4.120 0.009 0.000 0.275 8 V C -0.319 175.770 176.094 -0.009 0.000 1.043 8 V CA -0.776 61.525 62.300 0.002 0.000 0.925 8 V CB 1.177 33.003 31.823 0.006 0.000 0.985 8 V HN 0.101 nan 8.190 nan 0.000 0.466 9 L N 7.056 128.255 121.223 -0.041 0.000 2.276 9 L HA 0.503 4.848 4.340 0.009 0.000 0.286 9 L C -0.065 176.774 176.870 -0.050 0.000 1.024 9 L CA -0.177 54.618 54.840 -0.074 0.000 0.826 9 L CB 0.776 42.710 42.059 -0.208 0.000 1.211 9 L HN 0.531 nan 8.230 nan 0.000 0.422 10 K N 6.457 126.863 120.400 0.011 0.000 2.201 10 K HA 0.563 4.889 4.320 0.009 0.000 0.278 10 K C -0.899 175.741 176.600 0.067 0.000 1.027 10 K CA -0.389 55.914 56.287 0.027 0.000 0.909 10 K CB 1.355 33.876 32.500 0.035 0.000 1.062 10 K HN 0.459 nan 8.250 nan 0.000 0.465 11 I N 2.689 123.284 120.570 0.042 0.000 2.465 11 I HA 0.214 4.389 4.170 0.009 0.000 0.291 11 I C -0.309 175.838 176.117 0.051 0.000 1.014 11 I CA -0.554 60.793 61.300 0.078 0.000 1.093 11 I CB 1.620 39.637 38.000 0.029 0.000 1.267 11 I HN 0.675 nan 8.210 nan 0.000 0.431 12 Q N 6.298 126.133 119.800 0.058 0.000 2.307 12 Q HA 0.553 4.898 4.340 0.009 0.000 0.262 12 Q C -1.660 174.356 176.000 0.028 0.000 0.961 12 Q CA -0.684 55.133 55.803 0.024 0.000 0.882 12 Q CB 1.883 30.620 28.738 -0.001 0.000 1.264 12 Q HN 0.600 nan 8.270 nan 0.000 0.446 13 L N 5.139 126.372 121.223 0.016 0.000 2.255 13 L HA 0.389 4.735 4.340 0.009 0.000 0.289 13 L C 1.001 177.873 176.870 0.004 0.000 1.046 13 L CA -0.278 54.570 54.840 0.014 0.000 0.816 13 L CB 0.881 42.943 42.059 0.006 0.000 1.197 13 L HN 0.679 nan 8.230 nan 0.000 0.427 14 R N 1.024 121.527 120.500 0.005 0.000 2.240 14 R HA 0.050 4.395 4.340 0.009 0.000 0.203 14 R C 0.459 176.757 176.300 -0.004 0.000 1.011 14 R CA 0.393 56.490 56.100 -0.005 0.000 1.007 14 R CB 0.220 30.515 30.300 -0.009 0.000 0.911 14 R HN 0.750 nan 8.270 nan 0.000 0.468 15 S N -2.471 113.229 115.700 -0.000 0.000 2.643 15 S HA 0.494 4.969 4.470 0.009 0.000 0.270 15 S C 0.276 174.874 174.600 -0.004 0.000 1.166 15 S CA -0.465 57.733 58.200 -0.002 0.000 0.815 15 S CB 1.386 64.586 63.200 -0.000 0.000 1.139 15 S HN -0.045 nan 8.310 nan 0.000 0.472 16 A N 0.982 123.797 122.820 -0.007 0.000 2.121 16 A HA 0.164 4.490 4.320 0.009 0.000 0.218 16 A C 1.894 179.470 177.584 -0.013 0.000 1.154 16 A CA 1.609 53.639 52.037 -0.011 0.000 0.679 16 A CB -1.151 17.842 19.000 -0.012 0.000 0.795 16 A HN 0.857 nan 8.150 nan 0.000 0.458 17 S N -0.292 115.405 115.700 -0.006 0.000 2.522 17 S HA 0.337 4.812 4.470 0.009 0.000 0.227 17 S C 1.096 175.698 174.600 0.002 0.000 0.986 17 S CA 0.349 58.548 58.200 -0.002 0.000 0.929 17 S CB -0.290 62.913 63.200 0.005 0.000 0.769 17 S HN 0.736 nan 8.310 nan 0.000 0.529 18 A N 1.588 124.411 122.820 0.004 0.000 2.351 18 A HA 0.534 4.859 4.320 0.009 0.000 0.257 18 A C 0.259 177.829 177.584 -0.024 0.000 1.087 18 A CA -0.050 51.997 52.037 0.015 0.000 0.798 18 A CB 0.273 19.289 19.000 0.027 0.000 1.033 18 A HN 0.219 nan 8.150 nan 0.000 0.488 19 T N 1.270 115.805 114.554 -0.030 0.000 2.829 19 T HA 0.425 4.781 4.350 0.009 0.000 0.280 19 T C -0.143 174.527 174.700 -0.050 0.000 0.999 19 T CA -0.459 61.548 62.100 -0.156 0.000 0.983 19 T CB 1.303 69.851 68.868 -0.533 0.000 0.968 19 T HN 0.483 nan 8.240 nan 0.000 0.446 20 V N 5.726 125.604 119.914 -0.061 0.000 2.509 20 V HA 0.081 4.206 4.120 0.009 0.000 0.297 20 V C -1.887 174.249 176.094 0.071 0.000 1.014 20 V CA -1.086 61.212 62.300 -0.003 0.000 1.127 20 V CB -0.494 31.318 31.823 -0.019 0.000 0.925 20 V HN 0.727 nan 8.190 nan 0.000 0.480 21 P HA 0.164 nan 4.420 nan 0.000 0.267 21 P C -0.119 177.331 177.300 0.251 0.000 1.200 21 P CA 0.177 63.406 63.100 0.215 0.000 0.772 21 P CB 0.313 32.040 31.700 0.044 0.000 0.855 22 T N -0.671 114.105 114.554 0.369 0.000 2.887 22 T HA 0.475 4.831 4.350 0.009 0.000 0.288 22 T C -0.573 174.273 174.700 0.243 0.000 1.021 22 T CA -1.140 61.142 62.100 0.304 0.000 1.000 22 T CB 1.498 70.528 68.868 0.271 0.000 1.034 22 T HN 0.156 nan 8.240 nan 0.000 0.467 23 K N 0.979 121.466 120.400 0.145 0.000 2.248 23 K HA 0.499 4.824 4.320 0.009 0.000 0.281 23 K C 1.270 177.848 176.600 -0.037 0.000 1.054 23 K CA -0.474 55.763 56.287 -0.083 0.000 0.903 23 K CB 0.332 32.740 32.500 -0.154 0.000 1.077 23 K HN 0.896 nan 8.250 nan 0.000 0.474 24 G N 1.742 110.502 108.800 -0.065 0.000 2.880 24 G HA2 -0.022 3.943 3.960 0.009 0.000 0.209 24 G HA3 -0.022 3.943 3.960 0.009 0.000 0.209 24 G C -0.099 174.780 174.900 -0.035 0.000 1.157 24 G CA 0.447 45.529 45.100 -0.030 0.000 0.779 24 G HN 0.658 nan 8.290 nan 0.000 0.539 25 S N -2.953 112.713 115.700 -0.057 0.000 2.615 25 S HA 0.599 5.075 4.470 0.009 0.000 0.268 25 S C 0.933 175.499 174.600 -0.058 0.000 1.146 25 S CA 0.334 58.506 58.200 -0.046 0.000 0.818 25 S CB 0.935 64.108 63.200 -0.045 0.000 1.111 25 S HN 0.664 nan 8.310 nan 0.000 0.465 26 A N 1.342 124.137 122.820 -0.042 0.000 1.892 26 A HA 0.060 4.385 4.320 0.009 0.000 0.218 26 A C 1.811 179.363 177.584 -0.054 0.000 1.188 26 A CA 2.503 54.516 52.037 -0.039 0.000 0.631 26 A CB -1.400 17.584 19.000 -0.027 0.000 0.822 26 A HN 1.924 nan 8.150 nan 0.000 0.447 27 T N -3.438 111.080 114.554 -0.059 0.000 3.331 27 T HA 0.647 5.002 4.350 0.009 0.000 0.282 27 T C 0.273 174.919 174.700 -0.089 0.000 1.010 27 T CA 0.315 62.374 62.100 -0.068 0.000 0.928 27 T CB -0.385 68.454 68.868 -0.048 0.000 1.154 27 T HN 0.845 nan 8.240 nan 0.000 0.516 28 A N 0.828 123.579 122.820 -0.114 0.000 2.587 28 A HA 0.593 4.919 4.320 0.009 0.000 0.233 28 A C 1.876 179.359 177.584 -0.169 0.000 1.049 28 A CA 0.294 52.248 52.037 -0.140 0.000 0.754 28 A CB -0.290 18.605 19.000 -0.175 0.000 0.977 28 A HN 0.978 nan 8.150 nan 0.000 0.509 29 A N 2.465 125.203 122.820 -0.137 0.000 1.933 29 A HA 0.367 4.693 4.320 0.009 0.000 0.218 29 A C 1.318 178.793 177.584 -0.183 0.000 1.175 29 A CA 1.883 53.842 52.037 -0.129 0.000 0.628 29 A CB -0.543 18.406 19.000 -0.086 0.000 0.814 29 A HN 1.825 nan 8.150 nan 0.000 0.444 30 G N -3.248 105.417 108.800 -0.226 0.000 2.798 30 G HA2 0.549 4.515 3.960 0.009 0.000 0.286 30 G HA3 0.549 4.515 3.960 0.009 0.000 0.286 30 G C -1.450 173.233 174.900 -0.361 0.000 1.389 30 G CA -0.668 44.302 45.100 -0.217 0.000 0.894 30 G HN 0.070 nan 8.290 nan 0.000 0.488 31 Y N 0.260 120.510 120.300 -0.082 0.000 2.377 31 Y HA 0.312 4.867 4.550 0.009 0.000 0.339 31 Y C 0.269 176.124 175.900 -0.075 0.000 1.011 31 Y CA -0.818 57.243 58.100 -0.065 0.000 1.093 31 Y CB 1.700 40.112 38.460 -0.080 0.000 1.201 31 Y HN 0.307 nan 8.280 nan 0.000 0.455 32 D N 3.600 124.034 120.400 0.058 0.000 2.425 32 D HA 0.109 4.754 4.640 0.009 0.000 0.247 32 D C -0.334 175.890 176.300 -0.127 0.000 1.147 32 D CA 0.596 54.521 54.000 -0.126 0.000 0.879 32 D CB 1.156 41.779 40.800 -0.295 0.000 1.179 32 D HN 0.259 nan 8.370 nan 0.000 0.456 33 I N 2.987 123.457 120.570 -0.167 0.000 2.354 33 I HA 0.194 4.369 4.170 0.009 0.000 0.292 33 I C -0.262 175.772 176.117 -0.139 0.000 0.989 33 I CA -0.609 60.672 61.300 -0.032 0.000 1.188 33 I CB 0.516 38.545 38.000 0.050 0.000 1.342 33 I HN 0.206 nan 8.210 nan 0.000 0.457 34 Y N 3.557 123.894 120.300 0.061 0.000 2.360 34 Y HA 0.583 5.138 4.550 0.009 0.000 0.337 34 Y C 0.849 176.777 175.900 0.047 0.000 1.039 34 Y CA -0.872 57.258 58.100 0.050 0.000 1.109 34 Y CB 1.545 40.030 38.460 0.041 0.000 1.201 34 Y HN 0.659 nan 8.280 nan 0.000 0.458 35 A N 1.326 124.247 122.820 0.169 0.000 2.498 35 A HA 0.234 4.559 4.320 0.009 0.000 0.239 35 A C 0.936 178.586 177.584 0.109 0.000 1.068 35 A CA 0.344 52.447 52.037 0.109 0.000 0.766 35 A CB -0.031 19.010 19.000 0.068 0.000 1.003 35 A HN 0.920 nan 8.150 nan 0.000 0.497 36 S N 0.597 116.343 115.700 0.076 0.000 2.540 36 S HA 0.310 4.785 4.470 0.009 0.000 0.218 36 S C 0.286 174.905 174.600 0.031 0.000 0.977 36 S CA 0.184 58.416 58.200 0.053 0.000 0.918 36 S CB -0.000 63.228 63.200 0.048 0.000 0.806 36 S HN 0.829 nan 8.310 nan 0.000 0.496 37 Q N 0.648 120.465 119.800 0.027 0.000 2.353 37 Q HA 0.311 4.656 4.340 0.009 0.000 0.275 37 Q C -2.066 173.935 176.000 0.002 0.000 1.029 37 Q CA -0.669 55.141 55.803 0.011 0.000 0.848 37 Q CB 1.449 30.192 28.738 0.009 0.000 1.390 37 Q HN 0.117 nan 8.270 nan 0.000 0.401 38 D N 2.339 122.734 120.400 -0.010 0.000 2.449 38 D HA 0.316 4.961 4.640 0.009 0.000 0.236 38 D C -0.459 175.823 176.300 -0.029 0.000 1.149 38 D CA 0.841 54.825 54.000 -0.027 0.000 0.878 38 D CB 0.607 41.388 40.800 -0.032 0.000 1.198 38 D HN 0.515 nan 8.370 nan 0.000 0.446 39 I N -0.199 120.343 120.570 -0.047 0.000 2.828 39 I HA 0.150 4.326 4.170 0.009 0.000 0.295 39 I C -1.298 174.780 176.117 -0.064 0.000 1.459 39 I CA -0.371 60.905 61.300 -0.040 0.000 1.015 39 I CB 2.058 40.045 38.000 -0.021 0.000 1.345 39 I HN 0.128 nan 8.210 nan 0.000 0.449 40 T N 6.890 121.417 114.554 -0.045 0.000 2.794 40 T HA 0.540 4.895 4.350 0.009 0.000 0.280 40 T C -0.295 174.407 174.700 0.003 0.000 0.987 40 T CA -0.384 61.691 62.100 -0.042 0.000 0.993 40 T CB 1.059 69.908 68.868 -0.032 0.000 0.939 40 T HN 0.215 nan 8.240 nan 0.000 0.449 41 I N 5.413 126.013 120.570 0.050 0.000 2.304 41 I HA 0.310 4.485 4.170 0.009 0.000 0.291 41 I C -2.327 173.838 176.117 0.080 0.000 1.018 41 I CA -3.509 57.837 61.300 0.076 0.000 1.260 41 I CB 0.394 38.475 38.000 0.135 0.000 1.390 41 I HN 0.266 nan 8.210 nan 0.000 0.475 42 P HA 0.152 nan 4.420 nan 0.000 0.271 42 P C -0.163 177.174 177.300 0.062 0.000 1.218 42 P CA -0.381 62.750 63.100 0.052 0.000 0.780 42 P CB 0.653 32.376 31.700 0.039 0.000 0.901 43 A N 4.134 126.992 122.820 0.063 0.000 2.565 43 A HA 0.074 4.400 4.320 0.009 0.000 0.237 43 A C 0.782 178.405 177.584 0.065 0.000 1.053 43 A CA 0.211 52.286 52.037 0.064 0.000 0.755 43 A CB -1.194 17.840 19.000 0.056 0.000 0.980 43 A HN 0.750 nan 8.150 nan 0.000 0.506 44 M N 0.399 120.045 119.600 0.077 0.000 2.206 44 M HA -0.248 4.238 4.480 0.009 0.000 0.197 44 M C 0.604 176.965 176.300 0.102 0.000 0.375 44 M CA 1.075 56.434 55.300 0.098 0.000 0.410 44 M CB -2.119 30.529 32.600 0.080 0.000 1.204 44 M HN 1.182 nan 8.290 nan 0.000 0.932 45 G N -0.078 108.783 108.800 0.101 0.000 2.846 45 G HA2 0.836 4.802 3.960 0.009 0.000 0.299 45 G HA3 0.836 4.802 3.960 0.009 0.000 0.299 45 G C -1.430 173.532 174.900 0.103 0.000 1.242 45 G CA 0.015 45.176 45.100 0.102 0.000 0.800 45 G HN 0.563 nan 8.290 nan 0.000 0.538 46 Q N -1.897 117.924 119.800 0.035 0.000 2.630 46 Q HA 0.686 5.031 4.340 0.009 0.000 0.295 46 Q C -0.719 175.227 176.000 -0.091 0.000 0.944 46 Q CA -0.727 55.024 55.803 -0.086 0.000 0.766 46 Q CB 1.691 30.299 28.738 -0.215 0.000 1.471 46 Q HN 1.631 nan 8.270 nan 0.000 0.416 47 G N 0.333 109.046 108.800 -0.144 0.000 2.548 47 G HA2 0.572 4.538 3.960 0.009 0.000 0.301 47 G HA3 0.572 4.538 3.960 0.009 0.000 0.301 47 G C -1.616 173.217 174.900 -0.110 0.000 1.349 47 G CA -1.048 43.997 45.100 -0.093 0.000 0.792 47 G HN 0.452 nan 8.290 nan 0.000 0.481 48 M N 1.227 120.787 119.600 -0.067 0.000 2.190 48 M HA 0.406 4.891 4.480 0.009 0.000 0.312 48 M C -0.707 175.580 176.300 -0.022 0.000 0.990 48 M CA -0.757 54.511 55.300 -0.055 0.000 0.927 48 M CB 2.127 34.700 32.600 -0.045 0.000 1.571 48 M HN 0.201 nan 8.290 nan 0.000 0.427 49 V N 2.390 122.298 119.914 -0.009 0.000 2.432 49 V HA 0.269 4.394 4.120 0.009 0.000 0.275 49 V C 0.452 176.561 176.094 0.025 0.000 1.043 49 V CA -0.491 61.817 62.300 0.013 0.000 0.925 49 V CB 1.366 33.207 31.823 0.030 0.000 0.985 49 V HN 0.880 nan 8.190 nan 0.000 0.466 50 S N 3.090 118.806 115.700 0.027 0.000 2.576 50 S HA 0.250 4.725 4.470 0.009 0.000 0.276 50 S C 1.181 175.815 174.600 0.057 0.000 1.339 50 S CA 0.125 58.347 58.200 0.037 0.000 1.039 50 S CB 1.200 64.416 63.200 0.027 0.000 0.902 50 S HN 1.034 nan 8.310 nan 0.000 0.516 51 T N -2.243 112.352 114.554 0.069 0.000 2.954 51 T HA 0.189 4.544 4.350 0.009 0.000 0.252 51 T C 0.025 174.772 174.700 0.079 0.000 0.983 51 T CA -0.016 62.141 62.100 0.094 0.000 0.941 51 T CB -0.134 68.811 68.868 0.128 0.000 1.141 51 T HN 0.483 nan 8.240 nan 0.000 0.500 52 D N 1.681 122.115 120.400 0.056 0.000 2.811 52 D HA -0.128 4.517 4.640 0.009 0.000 0.231 52 D C 0.013 176.340 176.300 0.045 0.000 1.157 52 D CA 1.128 55.151 54.000 0.038 0.000 0.716 52 D CB -1.549 39.269 40.800 0.028 0.000 1.077 52 D HN 0.879 nan 8.370 nan 0.000 0.428 53 I N -3.829 116.782 120.570 0.069 0.000 2.785 53 I HA 0.667 4.843 4.170 0.009 0.000 0.302 53 I C -0.298 175.844 176.117 0.042 0.000 1.069 53 I CA -0.683 60.669 61.300 0.086 0.000 1.045 53 I CB 2.535 40.636 38.000 0.169 0.000 1.236 53 I HN -0.213 nan 8.210 nan 0.000 0.429 54 S N 3.724 119.433 115.700 0.014 0.000 2.568 54 S HA 0.858 5.333 4.470 0.009 0.000 0.293 54 S C -0.897 173.712 174.600 0.014 0.000 1.089 54 S CA -0.555 57.577 58.200 -0.114 0.000 0.945 54 S CB 1.699 64.808 63.200 -0.152 0.000 1.077 54 S HN 0.662 nan 8.310 nan 0.000 0.485 55 F N -1.367 118.599 119.950 0.026 0.000 2.645 55 F HA 0.771 5.303 4.527 0.009 0.000 0.310 55 F C -0.735 175.081 175.800 0.026 0.000 1.102 55 F CA -0.887 57.120 58.000 0.010 0.000 0.952 55 F CB 1.297 40.293 39.000 -0.006 0.000 1.326 55 F HN 0.309 nan 8.300 nan 0.000 0.456 56 T N 2.761 117.483 114.554 0.280 0.000 2.833 56 T HA 0.516 4.872 4.350 0.009 0.000 0.297 56 T C -0.186 174.635 174.700 0.202 0.000 1.015 56 T CA -0.688 61.530 62.100 0.196 0.000 0.963 56 T CB 0.962 69.887 68.868 0.095 0.000 0.955 56 T HN 0.797 nan 8.240 nan 0.000 0.449 57 V N 2.730 122.788 119.914 0.240 0.000 3.185 57 V HA 0.487 4.612 4.120 0.009 0.000 0.305 57 V C -2.521 173.624 176.094 0.084 0.000 1.090 57 V CA -2.238 60.143 62.300 0.136 0.000 1.107 57 V CB -0.247 31.664 31.823 0.148 0.000 1.061 57 V HN 0.478 nan 8.190 nan 0.000 0.480 58 P HA 0.144 nan 4.420 nan 0.000 0.268 58 P C -0.285 177.047 177.300 0.054 0.000 1.208 58 P CA -0.137 62.988 63.100 0.041 0.000 0.777 58 P CB 0.284 32.001 31.700 0.027 0.000 0.875 59 V N 2.218 122.160 119.914 0.047 0.000 2.694 59 V HA 0.220 4.345 4.120 0.009 0.000 0.306 59 V C 1.670 177.793 176.094 0.050 0.000 1.054 59 V CA 1.913 64.242 62.300 0.050 0.000 1.161 59 V CB -0.501 31.345 31.823 0.039 0.000 0.916 59 V HN 1.041 nan 8.190 nan 0.000 0.490 60 G N 3.254 112.090 108.800 0.059 0.000 2.175 60 G HA2 -0.194 3.772 3.960 0.009 0.000 0.244 60 G HA3 -0.194 3.772 3.960 0.009 0.000 0.244 60 G C 0.238 175.184 174.900 0.077 0.000 0.982 60 G CA 0.429 45.565 45.100 0.060 0.000 0.641 60 G HN 1.333 nan 8.290 nan 0.000 0.527 61 T N -1.934 112.674 114.554 0.090 0.000 2.907 61 T HA 0.799 5.155 4.350 0.009 0.000 0.290 61 T C -0.421 174.393 174.700 0.191 0.000 1.066 61 T CA -0.221 61.938 62.100 0.098 0.000 1.012 61 T CB 2.621 71.504 68.868 0.024 0.000 1.184 61 T HN 1.550 nan 8.240 nan 0.000 0.522 62 Y N -1.211 119.128 120.300 0.065 0.000 2.633 62 Y HA 0.831 5.386 4.550 0.009 0.000 0.339 62 Y C -0.140 175.823 175.900 0.105 0.000 1.045 62 Y CA -1.640 56.513 58.100 0.087 0.000 1.098 62 Y CB 0.946 39.448 38.460 0.069 0.000 1.296 62 Y HN 0.961 nan 8.280 nan 0.000 0.494 63 G N 2.258 111.135 108.800 0.130 0.000 2.356 63 G HA2 0.431 4.397 3.960 0.009 0.000 0.312 63 G HA3 0.431 4.397 3.960 0.009 0.000 0.312 63 G C -1.105 173.818 174.900 0.038 0.000 1.096 63 G CA -1.000 44.132 45.100 0.053 0.000 0.950 63 G HN 0.808 nan 8.290 nan 0.000 0.428 64 R N 3.312 123.680 120.500 -0.219 0.000 2.254 64 R HA 0.306 4.652 4.340 0.009 0.000 0.318 64 R C -0.123 176.211 176.300 0.056 0.000 1.031 64 R CA -0.800 55.297 56.100 -0.005 0.000 0.905 64 R CB 0.557 30.801 30.300 -0.093 0.000 1.050 64 R HN 0.260 nan 8.270 nan 0.000 0.456 65 I N 4.290 124.931 120.570 0.119 0.000 2.322 65 I HA 0.273 4.449 4.170 0.009 0.000 0.292 65 I C 0.342 176.502 176.117 0.072 0.000 1.060 65 I CA -0.074 61.283 61.300 0.094 0.000 1.309 65 I CB 0.408 38.471 38.000 0.106 0.000 1.415 65 I HN 0.672 nan 8.210 nan 0.000 0.492 66 A N 9.186 132.033 122.820 0.045 0.000 2.384 66 A HA 0.905 5.230 4.320 0.009 0.000 0.312 66 A C -2.675 174.921 177.584 0.020 0.000 1.113 66 A CA -1.679 50.379 52.037 0.035 0.000 0.779 66 A CB 1.356 20.366 19.000 0.017 0.000 1.307 66 A HN 0.414 nan 8.150 nan 0.000 0.436 67 P HA 0.201 nan 4.420 nan 0.000 0.271 67 P C -0.589 176.703 177.300 -0.014 0.000 1.216 67 P CA -0.213 62.890 63.100 0.004 0.000 0.776 67 P CB 0.402 32.108 31.700 0.010 0.000 0.881 68 R N 2.288 122.773 120.500 -0.025 0.000 2.267 68 R HA 0.123 4.468 4.340 0.009 0.000 0.319 68 R C 1.431 177.710 176.300 -0.035 0.000 1.067 68 R CA 0.132 56.212 56.100 -0.035 0.000 0.936 68 R CB 0.303 30.579 30.300 -0.039 0.000 1.006 68 R HN 0.600 nan 8.270 nan 0.000 0.452 69 S N 3.531 119.212 115.700 -0.031 0.000 2.359 69 S HA -0.159 4.316 4.470 0.009 0.000 0.224 69 S C 1.954 176.534 174.600 -0.033 0.000 1.035 69 S CA 1.215 59.399 58.200 -0.028 0.000 1.018 69 S CB -0.644 62.542 63.200 -0.023 0.000 0.876 69 S HN 0.823 nan 8.310 nan 0.000 0.448 70 G N 1.869 110.650 108.800 -0.031 0.000 2.442 70 G HA2 -0.081 3.884 3.960 0.009 0.000 0.219 70 G HA3 -0.081 3.884 3.960 0.009 0.000 0.219 70 G C 1.491 176.357 174.900 -0.057 0.000 1.141 70 G CA 1.050 46.132 45.100 -0.030 0.000 0.763 70 G HN 0.544 nan 8.290 nan 0.000 0.554 71 L N 0.328 121.500 121.223 -0.085 0.000 2.156 71 L HA 0.032 4.378 4.340 0.009 0.000 0.208 71 L C 3.343 180.094 176.870 -0.199 0.000 1.095 71 L CA 0.751 55.477 54.840 -0.191 0.000 0.770 71 L CB -0.466 41.454 42.059 -0.231 0.000 0.914 71 L HN 0.312 nan 8.230 nan 0.000 0.439 72 A N 0.146 122.900 122.820 -0.110 0.000 1.855 72 A HA -0.127 4.198 4.320 0.009 0.000 0.215 72 A C 2.342 179.892 177.584 -0.056 0.000 1.191 72 A CA 1.729 53.724 52.037 -0.069 0.000 0.613 72 A CB -0.757 18.227 19.000 -0.027 0.000 0.829 72 A HN 0.150 nan 8.150 nan 0.000 0.442 73 V N 0.076 119.962 119.914 -0.047 0.000 2.270 73 V HA -0.234 3.891 4.120 0.009 0.000 0.245 73 V C 2.463 178.534 176.094 -0.038 0.000 1.043 73 V CA 2.356 64.637 62.300 -0.032 0.000 1.014 73 V CB -0.685 31.125 31.823 -0.022 0.000 0.645 73 V HN 0.525 nan 8.190 nan 0.000 0.447 74 K N 0.228 120.597 120.400 -0.050 0.000 2.103 74 K HA -0.042 4.283 4.320 0.009 0.000 0.204 74 K C 1.379 177.943 176.600 -0.060 0.000 1.052 74 K CA 1.409 57.673 56.287 -0.038 0.000 0.945 74 K CB -0.068 32.419 32.500 -0.023 0.000 0.722 74 K HN 0.463 nan 8.250 nan 0.000 0.443 75 N N -1.244 117.368 118.700 -0.147 0.000 2.143 75 N HA 0.054 4.799 4.740 0.009 0.000 0.222 75 N C 0.350 175.744 175.510 -0.193 0.000 1.264 75 N CA 0.698 53.616 53.050 -0.220 0.000 0.897 75 N CB 1.858 39.987 38.487 -0.596 0.000 1.092 75 N HN 0.250 nan 8.380 nan 0.000 0.516 76 G N 1.657 110.383 108.800 -0.125 0.000 2.176 76 G HA2 -0.223 3.742 3.960 0.009 0.000 0.252 76 G HA3 -0.223 3.742 3.960 0.009 0.000 0.252 76 G C -0.180 174.669 174.900 -0.086 0.000 1.024 76 G CA -0.170 44.904 45.100 -0.043 0.000 0.755 76 G HN 0.200 nan 8.290 nan 0.000 0.507 77 I N 0.102 120.568 120.570 -0.174 0.000 2.353 77 I HA 0.554 4.729 4.170 0.009 0.000 0.293 77 I C 0.337 176.409 176.117 -0.075 0.000 0.992 77 I CA -0.455 60.729 61.300 -0.193 0.000 1.268 77 I CB 1.548 39.340 38.000 -0.347 0.000 1.387 77 I HN 0.349 nan 8.210 nan 0.000 0.478 78 Q N 4.416 124.195 119.800 -0.035 0.000 2.347 78 Q HA 0.413 4.758 4.340 0.009 0.000 0.271 78 Q C -0.696 175.371 176.000 0.111 0.000 1.064 78 Q CA -0.639 55.213 55.803 0.083 0.000 0.800 78 Q CB 1.797 30.669 28.738 0.223 0.000 1.304 78 Q HN 0.772 nan 8.270 nan 0.000 0.438 79 T N 0.432 115.048 114.554 0.104 0.000 2.907 79 T HA 0.704 5.059 4.350 0.009 0.000 0.298 79 T C 0.530 175.349 174.700 0.199 0.000 1.017 79 T CA -0.160 61.996 62.100 0.094 0.000 1.118 79 T CB 1.074 69.982 68.868 0.067 0.000 0.948 79 T HN 0.648 nan 8.240 nan 0.000 0.531 80 G N 0.132 109.011 108.800 0.131 0.000 2.552 80 G HA2 0.682 4.647 3.960 0.009 0.000 0.324 80 G HA3 0.682 4.647 3.960 0.009 0.000 0.324 80 G C 0.507 175.478 174.900 0.118 0.000 1.217 80 G CA -0.393 44.858 45.100 0.252 0.000 0.989 80 G HN 1.467 nan 8.290 nan 0.000 0.490 81 A N -0.664 122.241 122.820 0.142 0.000 5.251 81 A HA 0.233 4.558 4.320 0.009 0.000 0.334 81 A C 2.327 179.955 177.584 0.074 0.000 1.764 81 A CA 3.495 55.575 52.037 0.071 0.000 0.708 81 A CB -1.401 17.606 19.000 0.012 0.000 1.420 81 A HN 2.928 nan 8.150 nan 0.000 0.394 82 G N -4.154 104.680 108.800 0.057 0.000 2.179 82 G HA2 0.130 4.095 3.960 0.009 0.000 0.220 82 G HA3 0.130 4.095 3.960 0.009 0.000 0.220 82 G C 0.351 175.348 174.900 0.161 0.000 0.990 82 G CA 0.683 45.844 45.100 0.101 0.000 0.646 82 G HN 1.956 nan 8.290 nan 0.000 0.517 83 V N 2.084 122.064 119.914 0.109 0.000 2.334 83 V HA 0.509 4.634 4.120 0.009 0.000 0.267 83 V C 0.532 176.692 176.094 0.110 0.000 1.040 83 V CA -0.558 61.830 62.300 0.146 0.000 0.866 83 V CB 1.483 33.265 31.823 -0.068 0.000 1.019 83 V HN 0.255 nan 8.190 nan 0.000 0.468 84 V N 5.228 125.292 119.914 0.250 0.000 2.364 84 V HA 0.290 4.415 4.120 0.009 0.000 0.272 84 V C 0.313 176.523 176.094 0.192 0.000 1.036 84 V CA -0.747 61.626 62.300 0.122 0.000 0.880 84 V CB 1.108 33.037 31.823 0.176 0.000 0.991 84 V HN 0.771 nan 8.190 nan 0.000 0.460 85 D N 3.597 124.046 120.400 0.083 0.000 2.362 85 D HA 0.080 4.725 4.640 0.009 0.000 0.242 85 D C 1.120 177.524 176.300 0.172 0.000 1.132 85 D CA -0.279 53.796 54.000 0.125 0.000 0.907 85 D CB 1.525 42.367 40.800 0.070 0.000 1.195 85 D HN 0.454 nan 8.370 nan 0.000 0.429 86 R N 1.077 121.675 120.500 0.163 0.000 2.152 86 R HA -0.159 4.187 4.340 0.009 0.000 0.232 86 R C 0.817 177.187 176.300 0.118 0.000 1.117 86 R CA 1.464 57.654 56.100 0.151 0.000 0.981 86 R CB 0.111 30.488 30.300 0.128 0.000 0.870 86 R HN 0.422 nan 8.270 nan 0.000 0.451 87 D N -1.284 119.180 120.400 0.106 0.000 2.328 87 D HA -0.138 4.508 4.640 0.009 0.000 0.226 87 D C -0.257 176.099 176.300 0.093 0.000 1.066 87 D CA -0.184 53.864 54.000 0.079 0.000 0.861 87 D CB -0.456 40.380 40.800 0.060 0.000 0.912 87 D HN 0.217 nan 8.370 nan 0.000 0.521 88 Y N 1.894 122.179 120.300 -0.026 0.000 2.359 88 Y HA 0.313 4.869 4.550 0.009 0.000 0.334 88 Y C 1.146 176.989 175.900 -0.095 0.000 1.058 88 Y CA -0.048 58.013 58.100 -0.065 0.000 1.244 88 Y CB 1.202 39.609 38.460 -0.089 0.000 1.187 88 Y HN -0.018 nan 8.280 nan 0.000 0.510 89 T N 1.549 115.735 114.554 -0.613 0.000 3.132 89 T HA 0.397 4.753 4.350 0.009 0.000 0.274 89 T C 0.713 174.991 174.700 -0.704 0.000 1.011 89 T CA 0.066 61.855 62.100 -0.518 0.000 0.899 89 T CB -0.400 68.311 68.868 -0.261 0.000 1.089 89 T HN 0.730 nan 8.240 nan 0.000 0.543 90 G N 0.658 108.623 108.800 -1.391 0.000 2.588 90 G HA2 0.424 4.389 3.960 0.009 0.000 0.281 90 G HA3 0.424 4.389 3.960 0.009 0.000 0.281 90 G C -0.598 174.036 174.900 -0.444 0.000 1.236 90 G CA -0.771 43.835 45.100 -0.824 0.000 0.969 90 G HN 0.522 nan 8.290 nan 0.000 0.504 91 E N -0.813 119.325 120.200 -0.104 0.000 2.376 91 E HA 0.174 4.530 4.350 0.009 0.000 0.266 91 E C -0.263 176.439 176.600 0.169 0.000 1.009 91 E CA -0.432 55.976 56.400 0.012 0.000 0.902 91 E CB 0.676 30.389 29.700 0.023 0.000 0.972 91 E HN 0.052 nan 8.360 nan 0.000 0.439 92 V N 6.057 126.031 119.914 0.099 0.000 2.488 92 V HA 0.121 4.247 4.120 0.009 0.000 0.277 92 V C 0.300 176.439 176.094 0.076 0.000 1.046 92 V CA 0.001 62.350 62.300 0.081 0.000 0.986 92 V CB 0.990 32.788 31.823 -0.042 0.000 0.989 92 V HN 0.583 nan 8.190 nan 0.000 0.475 93 K N 3.743 124.169 120.400 0.044 0.000 2.207 93 K HA 0.571 4.896 4.320 0.009 0.000 0.255 93 K C -0.950 175.662 176.600 0.019 0.000 0.941 93 K CA -0.704 55.601 56.287 0.030 0.000 0.825 93 K CB 2.397 34.902 32.500 0.009 0.000 1.119 93 K HN 0.379 nan 8.250 nan 0.000 0.430 94 V N 3.021 122.948 119.914 0.023 0.000 2.364 94 V HA 0.157 4.282 4.120 0.009 0.000 0.272 94 V C 0.122 176.196 176.094 -0.034 0.000 1.036 94 V CA -0.919 61.389 62.300 0.013 0.000 0.880 94 V CB 1.389 33.231 31.823 0.032 0.000 0.991 94 V HN 0.382 nan 8.190 nan 0.000 0.460 95 V N 7.380 127.253 119.914 -0.068 0.000 2.432 95 V HA 0.361 4.486 4.120 0.009 0.000 0.271 95 V C 0.048 176.019 176.094 -0.205 0.000 1.046 95 V CA -0.162 62.041 62.300 -0.163 0.000 0.945 95 V CB 1.123 32.832 31.823 -0.189 0.000 0.992 95 V HN 0.603 nan 8.190 nan 0.000 0.471 96 L N 5.602 126.669 121.223 -0.259 0.000 2.362 96 L HA 0.590 4.935 4.340 0.009 0.000 0.275 96 L C -0.808 175.834 176.870 -0.379 0.000 0.998 96 L CA -0.334 54.376 54.840 -0.217 0.000 0.820 96 L CB 1.829 43.844 42.059 -0.073 0.000 1.270 96 L HN 0.446 nan 8.230 nan 0.000 0.415 97 F N 1.747 121.617 119.950 -0.132 0.000 2.404 97 F HA 0.303 4.833 4.527 0.005 0.000 0.339 97 F C 0.594 176.160 175.800 -0.392 0.000 1.105 97 F CA -0.431 57.411 58.000 -0.263 0.000 1.087 97 F CB 1.193 39.985 39.000 -0.347 0.000 1.143 97 F HN 0.419 nan 8.300 nan 0.000 0.491 98 N N 2.156 120.780 118.700 -0.127 0.000 2.511 98 N HA 0.175 4.920 4.740 0.009 0.000 0.249 98 N C -0.314 175.128 175.510 -0.114 0.000 0.971 98 N CA -0.414 52.558 53.050 -0.130 0.000 0.938 98 N CB 0.265 38.751 38.487 -0.002 0.000 1.131 98 N HN 0.592 nan 8.380 nan 0.000 0.505 99 H N -0.057 119.045 119.070 0.052 0.000 2.526 99 H HA 0.150 4.709 4.556 0.006 0.000 0.274 99 H C 0.725 176.063 175.328 0.016 0.000 0.999 99 H CA -0.200 55.865 56.048 0.030 0.000 1.157 99 H CB 0.535 30.301 29.762 0.006 0.000 1.407 99 H HN 0.551 nan 8.280 nan 0.000 0.568 100 S N -0.157 115.598 115.700 0.092 0.000 2.713 100 S HA 0.089 4.564 4.470 0.009 0.000 0.277 100 S C 1.032 175.668 174.600 0.061 0.000 1.168 100 S CA -0.831 57.407 58.200 0.063 0.000 0.994 100 S CB 1.567 64.788 63.200 0.035 0.000 1.054 100 S HN 0.343 nan 8.310 nan 0.000 0.555 101 Q N -0.248 119.582 119.800 0.050 0.000 2.403 101 Q HA 0.210 4.555 4.340 0.009 0.000 0.203 101 Q C -0.212 175.817 176.000 0.049 0.000 0.932 101 Q CA 0.237 56.068 55.803 0.046 0.000 0.945 101 Q CB 0.170 28.930 28.738 0.036 0.000 1.045 101 Q HN 0.339 nan 8.270 nan 0.000 0.511 102 R N 1.422 121.957 120.500 0.058 0.000 2.562 102 R HA 0.257 4.602 4.340 0.009 0.000 0.298 102 R C -0.798 175.558 176.300 0.093 0.000 0.961 102 R CA -0.696 55.445 56.100 0.069 0.000 0.881 102 R CB 1.117 31.461 30.300 0.073 0.000 1.159 102 R HN 0.036 nan 8.270 nan 0.000 0.450 103 D N 1.733 122.184 120.400 0.084 0.000 2.472 103 D HA -0.055 4.590 4.640 0.009 0.000 0.237 103 D C -0.433 175.966 176.300 0.165 0.000 1.141 103 D CA 0.644 54.703 54.000 0.098 0.000 0.875 103 D CB 0.380 41.212 40.800 0.054 0.000 1.192 103 D HN 0.304 nan 8.370 nan 0.000 0.450 104 F N 1.128 121.078 119.950 -0.000 0.000 2.402 104 F HA 0.478 5.009 4.527 0.007 0.000 0.355 104 F C -0.188 175.610 175.800 -0.003 0.000 1.123 104 F CA -0.949 57.050 58.000 -0.002 0.000 1.021 104 F CB 0.824 39.821 39.000 -0.006 0.000 1.160 104 F HN 0.318 nan 8.300 nan 0.000 0.451 105 A N 7.797 130.291 122.820 -0.543 0.000 2.362 105 A HA 0.585 4.910 4.320 0.009 0.000 0.276 105 A C -0.682 176.444 177.584 -0.763 0.000 1.153 105 A CA -0.332 51.411 52.037 -0.490 0.000 0.813 105 A CB 0.099 18.938 19.000 -0.269 0.000 1.081 105 A HN 0.809 nan 8.150 nan 0.000 0.507 106 I N 3.122 123.417 120.570 -0.457 0.000 2.433 106 I HA 0.309 4.485 4.170 0.009 0.000 0.292 106 I C -0.222 175.800 176.117 -0.158 0.000 1.001 106 I CA -0.664 60.442 61.300 -0.323 0.000 1.119 106 I CB 1.938 39.833 38.000 -0.174 0.000 1.289 106 I HN 0.515 nan 8.210 nan 0.000 0.438 107 K N 5.469 125.805 120.400 -0.107 0.000 2.156 107 K HA 0.333 4.659 4.320 0.009 0.000 0.254 107 K C -0.347 176.250 176.600 -0.006 0.000 0.950 107 K CA -0.979 55.279 56.287 -0.050 0.000 0.849 107 K CB 1.676 34.152 32.500 -0.041 0.000 1.100 107 K HN 0.464 nan 8.250 nan 0.000 0.434 108 K N 0.481 120.884 120.400 0.004 0.000 2.511 108 K HA -0.155 4.170 4.320 0.009 0.000 0.277 108 K C 0.690 177.320 176.600 0.050 0.000 1.025 108 K CA 1.725 58.028 56.287 0.027 0.000 1.112 108 K CB -0.201 32.308 32.500 0.014 0.000 0.859 108 K HN 0.837 nan 8.250 nan 0.000 0.485 109 G N 3.217 112.075 108.800 0.096 0.000 2.199 109 G HA2 -0.213 3.752 3.960 0.009 0.000 0.254 109 G HA3 -0.213 3.752 3.960 0.009 0.000 0.254 109 G C -0.320 174.732 174.900 0.253 0.000 0.982 109 G CA 0.244 45.435 45.100 0.152 0.000 0.632 109 G HN 0.737 nan 8.290 nan 0.000 0.529 110 D N 0.714 121.207 120.400 0.155 0.000 2.399 110 D HA 0.391 5.037 4.640 0.009 0.000 0.241 110 D C 1.027 177.373 176.300 0.077 0.000 1.133 110 D CA 0.038 54.106 54.000 0.114 0.000 0.890 110 D CB 0.438 41.270 40.800 0.054 0.000 1.201 110 D HN 0.359 nan 8.370 nan 0.000 0.432 111 R N 1.107 121.582 120.500 -0.041 0.000 2.248 111 R HA 0.194 4.539 4.340 0.009 0.000 0.328 111 R C 0.881 177.132 176.300 -0.082 0.000 1.067 111 R CA -0.307 55.641 56.100 -0.254 0.000 0.924 111 R CB 0.798 30.908 30.300 -0.318 0.000 1.013 111 R HN 0.294 nan 8.270 nan 0.000 0.454 112 V N -0.861 119.016 119.914 -0.062 0.000 3.556 112 V HA 0.571 4.697 4.120 0.009 0.000 0.287 112 V C 0.423 176.520 176.094 0.005 0.000 1.422 112 V CA 0.512 62.829 62.300 0.028 0.000 1.038 112 V CB 0.224 32.087 31.823 0.066 0.000 0.850 112 V HN 0.726 nan 8.190 nan 0.000 0.437 113 A N 0.698 123.498 122.820 -0.034 0.000 2.438 113 A HA 0.724 5.050 4.320 0.009 0.000 0.301 113 A C -1.559 176.003 177.584 -0.038 0.000 1.101 113 A CA -0.307 51.719 52.037 -0.019 0.000 0.621 113 A CB 0.936 19.944 19.000 0.014 0.000 1.350 113 A HN 0.642 nan 8.150 nan 0.000 0.496 114 Q N -0.322 119.469 119.800 -0.015 0.000 2.423 114 Q HA 0.780 5.125 4.340 0.009 0.000 0.278 114 Q C -1.588 174.421 176.000 0.014 0.000 1.097 114 Q CA -0.893 54.903 55.803 -0.011 0.000 0.809 114 Q CB 2.068 30.787 28.738 -0.032 0.000 1.391 114 Q HN 1.079 nan 8.270 nan 0.000 0.428 115 L N 2.446 123.687 121.223 0.030 0.000 2.272 115 L HA 0.566 4.912 4.340 0.009 0.000 0.289 115 L C -1.497 175.389 176.870 0.027 0.000 1.032 115 L CA -0.437 54.407 54.840 0.006 0.000 0.810 115 L CB 1.043 43.041 42.059 -0.102 0.000 1.205 115 L HN 0.718 nan 8.230 nan 0.000 0.422 116 I N 6.125 126.673 120.570 -0.037 0.000 2.433 116 I HA 0.259 4.435 4.170 0.009 0.000 0.292 116 I C -0.393 175.646 176.117 -0.130 0.000 1.001 116 I CA -0.673 60.588 61.300 -0.064 0.000 1.119 116 I CB 1.792 39.740 38.000 -0.087 0.000 1.289 116 I HN 0.494 nan 8.210 nan 0.000 0.438 117 L N 6.414 127.589 121.223 -0.080 0.000 2.399 117 L HA 0.195 4.540 4.340 0.009 0.000 0.257 117 L C 0.286 177.069 176.870 -0.146 0.000 1.236 117 L CA -0.306 54.468 54.840 -0.110 0.000 1.144 117 L CB -0.666 41.380 42.059 -0.022 0.000 1.379 117 L HN 0.505 nan 8.230 nan 0.000 0.414 118 E N 3.067 123.084 120.200 -0.306 0.000 2.366 118 E HA 0.090 4.445 4.350 0.009 0.000 0.266 118 E C -0.133 176.418 176.600 -0.082 0.000 1.015 118 E CA 0.058 56.314 56.400 -0.240 0.000 0.906 118 E CB 0.959 30.392 29.700 -0.445 0.000 0.979 118 E HN 0.357 nan 8.360 nan 0.000 0.443 119 K N 3.299 123.697 120.400 -0.004 0.000 2.298 119 K HA 0.368 4.694 4.320 0.009 0.000 0.280 119 K C 0.492 177.148 176.600 0.093 0.000 1.032 119 K CA -0.074 56.239 56.287 0.043 0.000 0.958 119 K CB 0.529 33.047 32.500 0.028 0.000 0.978 119 K HN 0.459 nan 8.250 nan 0.000 0.472 120 I N -2.217 118.421 120.570 0.114 0.000 3.191 120 I HA 0.374 4.549 4.170 0.009 0.000 0.313 120 I C -0.695 175.469 176.117 0.078 0.000 1.193 120 I CA -1.473 59.900 61.300 0.121 0.000 0.968 120 I CB 1.717 39.827 38.000 0.184 0.000 1.262 120 I HN 0.055 nan 8.210 nan 0.000 0.456 121 V N 2.985 122.933 119.914 0.058 0.000 2.353 121 V HA 0.158 4.283 4.120 0.009 0.000 0.264 121 V C -0.008 176.110 176.094 0.039 0.000 1.049 121 V CA 0.042 62.366 62.300 0.041 0.000 0.896 121 V CB 0.469 32.309 31.823 0.029 0.000 1.025 121 V HN 0.942 nan 8.190 nan 0.000 0.475 122 D N 2.505 122.931 120.400 0.043 0.000 2.398 122 D HA 0.011 4.656 4.640 0.009 0.000 0.210 122 D C 0.443 176.761 176.300 0.029 0.000 1.094 122 D CA -0.057 53.967 54.000 0.040 0.000 0.839 122 D CB 0.367 41.203 40.800 0.059 0.000 0.963 122 D HN 0.612 nan 8.370 nan 0.000 0.506 123 D N 0.092 120.507 120.400 0.025 0.000 2.804 123 D HA 0.335 4.980 4.640 0.009 0.000 0.308 123 D C 0.097 176.406 176.300 0.015 0.000 1.371 123 D CA -0.772 53.240 54.000 0.020 0.000 0.823 123 D CB -0.142 40.670 40.800 0.020 0.000 1.126 123 D HN 0.183 nan 8.370 nan 0.000 0.467 124 A N 0.282 123.110 122.820 0.013 0.000 2.386 124 A HA 0.365 4.690 4.320 0.009 0.000 0.248 124 A C 0.188 177.777 177.584 0.008 0.000 1.082 124 A CA -0.420 51.623 52.037 0.010 0.000 0.789 124 A CB 0.546 19.551 19.000 0.009 0.000 1.025 124 A HN 0.310 nan 8.150 nan 0.000 0.490 125 Q N 1.753 121.557 119.800 0.007 0.000 2.314 125 Q HA 0.465 4.811 4.340 0.009 0.000 0.259 125 Q C -1.047 174.956 176.000 0.005 0.000 0.951 125 Q CA -0.396 55.410 55.803 0.006 0.000 0.909 125 Q CB 0.662 29.404 28.738 0.006 0.000 1.236 125 Q HN 0.711 nan 8.270 nan 0.000 0.444 126 I N 4.396 124.968 120.570 0.004 0.000 2.452 126 I HA 0.113 4.288 4.170 0.009 0.000 0.287 126 I C -0.496 175.623 176.117 0.003 0.000 1.079 126 I CA -0.301 61.001 61.300 0.003 0.000 1.387 126 I CB 1.011 39.012 38.000 0.002 0.000 1.404 126 I HN 0.375 nan 8.210 nan 0.000 0.522 127 V N 7.785 127.701 119.914 0.003 0.000 2.444 127 V HA 0.240 4.365 4.120 0.009 0.000 0.294 127 V C 0.121 176.216 176.094 0.003 0.000 1.022 127 V CA -0.729 61.573 62.300 0.003 0.000 0.850 127 V CB 1.944 33.769 31.823 0.003 0.000 0.992 127 V HN 0.371 nan 8.190 nan 0.000 0.426 128 V N 6.352 126.268 119.914 0.003 0.000 2.555 128 V HA 0.430 4.556 4.120 0.009 0.000 0.286 128 V C 0.204 176.300 176.094 0.003 0.000 1.044 128 V CA -0.049 62.252 62.300 0.003 0.000 1.026 128 V CB 1.327 33.152 31.823 0.003 0.000 0.981 128 V HN 0.760 nan 8.190 nan 0.000 0.480 129 V N 1.285 121.200 119.914 0.003 0.000 3.040 129 V HA 0.609 4.734 4.120 0.009 0.000 0.312 129 V C 0.508 176.604 176.094 0.003 0.000 1.115 129 V CA -0.598 61.703 62.300 0.003 0.000 0.998 129 V CB 2.102 33.927 31.823 0.002 0.000 1.042 129 V HN 0.583 nan 8.190 nan 0.000 0.433 130 D N 1.516 121.917 120.400 0.003 0.000 2.123 130 D HA 0.073 4.718 4.640 0.009 0.000 0.200 130 D C 0.851 177.153 176.300 0.003 0.000 0.976 130 D CA 1.868 55.870 54.000 0.003 0.000 0.831 130 D CB 0.349 41.150 40.800 0.002 0.000 0.974 130 D HN 1.058 nan 8.370 nan 0.000 0.469 131 S N -1.605 114.097 115.700 0.003 0.000 2.625 131 S HA 0.593 5.068 4.470 0.009 0.000 0.271 131 S C -0.755 173.847 174.600 0.002 0.000 1.161 131 S CA -1.073 57.128 58.200 0.003 0.000 0.820 131 S CB 1.320 64.522 63.200 0.003 0.000 1.137 131 S HN 0.028 nan 8.310 nan 0.000 0.470 132 L N 0.764 121.989 121.223 0.002 0.000 2.352 132 L HA 0.611 4.956 4.340 0.009 0.000 0.269 132 L C 0.362 177.233 176.870 0.001 0.000 1.034 132 L CA -0.994 53.847 54.840 0.001 0.000 0.806 132 L CB 1.036 43.096 42.059 0.001 0.000 1.244 132 L HN 0.843 nan 8.230 nan 0.000 0.447 133 E N 1.385 121.585 120.200 0.000 0.000 2.558 133 E HA -0.094 4.261 4.350 0.009 0.000 0.255 133 E C -0.218 176.382 176.600 -0.001 0.000 0.968 133 E CA 0.223 56.623 56.400 -0.000 0.000 0.939 133 E CB 0.451 30.151 29.700 -0.001 0.000 0.921 133 E HN 0.407 nan 8.360 nan 0.000 0.477 134 E N 2.731 122.931 120.200 -0.001 0.000 2.415 134 E HA 0.039 4.394 4.350 0.009 0.000 0.263 134 E C -0.941 175.658 176.600 -0.002 0.000 0.995 134 E CA 0.038 56.438 56.400 -0.001 0.000 0.915 134 E CB 0.418 30.118 29.700 -0.000 0.000 0.951 134 E HN 0.521 nan 8.360 nan 0.000 0.449 135 S N 2.571 118.269 115.700 -0.003 0.000 2.634 135 S HA 0.617 5.092 4.470 0.009 0.000 0.296 135 S C 0.581 175.179 174.600 -0.004 0.000 1.104 135 S CA -0.332 57.866 58.200 -0.004 0.000 0.920 135 S CB 1.729 64.925 63.200 -0.007 0.000 1.111 135 S HN 0.538 nan 8.310 nan 0.000 0.493 136 A N 1.396 124.213 122.820 -0.005 0.000 1.930 136 A HA -0.033 4.293 4.320 0.009 0.000 0.217 136 A C 2.173 179.753 177.584 -0.006 0.000 1.175 136 A CA 1.523 53.557 52.037 -0.005 0.000 0.627 136 A CB -0.870 18.126 19.000 -0.006 0.000 0.815 136 A HN 0.943 nan 8.150 nan 0.000 0.443 137 R N -0.574 119.920 120.500 -0.010 0.000 2.083 137 R HA 0.028 4.373 4.340 0.009 0.000 0.237 137 R C 1.629 177.924 176.300 -0.009 0.000 1.137 137 R CA 1.591 57.683 56.100 -0.013 0.000 0.951 137 R CB -0.795 29.493 30.300 -0.021 0.000 0.851 137 R HN 0.681 nan 8.270 nan 0.000 0.434 138 G N -0.633 108.163 108.800 -0.007 0.000 2.611 138 G HA2 -0.436 3.530 3.960 0.009 0.000 0.301 138 G HA3 -0.436 3.530 3.960 0.009 0.000 0.301 138 G C 0.680 175.579 174.900 -0.001 0.000 1.233 138 G CA 0.878 45.976 45.100 -0.002 0.000 0.993 138 G HN 0.696 nan 8.290 nan 0.000 0.553 139 A N 0.961 123.785 122.820 0.006 0.000 2.251 139 A HA 0.594 4.919 4.320 0.009 0.000 0.209 139 A C 1.542 179.139 177.584 0.022 0.000 1.187 139 A CA 1.499 53.546 52.037 0.016 0.000 0.823 139 A CB -0.564 18.449 19.000 0.022 0.000 0.846 139 A HN 2.123 nan 8.150 nan 0.000 0.486 140 G N -0.229 108.577 108.800 0.009 0.000 2.361 140 G HA2 0.491 4.457 3.960 0.009 0.000 0.260 140 G HA3 0.491 4.457 3.960 0.009 0.000 0.260 140 G C 0.131 175.024 174.900 -0.011 0.000 1.261 140 G CA 0.436 45.543 45.100 0.011 0.000 0.897 140 G HN 0.819 nan 8.290 nan 0.000 0.499 141 G N 0.003 108.812 108.800 0.014 0.000 2.677 141 G HA2 0.548 4.513 3.960 0.009 0.000 0.291 141 G HA3 0.548 4.513 3.960 0.009 0.000 0.291 141 G C -0.285 174.637 174.900 0.038 0.000 1.435 141 G CA -0.820 44.222 45.100 -0.096 0.000 0.826 141 G HN 0.840 nan 8.290 nan 0.000 0.491 142 F N -1.456 118.490 119.950 -0.007 0.000 3.091 142 F HA -0.199 4.334 4.527 0.010 0.000 0.288 142 F C 1.641 177.436 175.800 -0.009 0.000 0.907 142 F CA 0.635 58.629 58.000 -0.009 0.000 1.028 142 F CB -1.314 37.680 39.000 -0.010 0.000 1.022 142 F HN 0.834 nan 8.300 nan 0.000 0.665 143 G N 0.000 108.848 108.800 0.080 0.000 5.446 143 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 143 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 143 G CA 0.000 45.133 45.100 0.055 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925