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 3kno_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 K N 0.370 120.579 120.400 -0.318 0.000 2.575 2 K HA 0.562 4.882 4.320 0.000 0.000 0.279 2 K C -0.934 175.038 176.600 -1.046 0.000 0.969 2 K CA -0.537 55.426 56.287 -0.539 0.000 0.868 2 K CB 2.025 34.248 32.500 -0.462 0.000 1.457 2 K HN 0.599 nan 8.250 nan 0.000 0.426 3 T N 2.013 116.140 114.554 -0.712 0.000 3.256 3 T HA 0.108 4.458 4.350 0.000 0.000 0.249 3 T C 0.442 174.968 174.700 -0.290 0.000 0.975 3 T CA -0.313 61.486 62.100 -0.503 0.000 1.011 3 T CB -0.663 68.093 68.868 -0.188 0.000 1.127 3 T HN 0.542 nan 8.240 nan 0.000 0.543 4 Y N -0.280 120.017 120.300 -0.005 0.000 2.341 4 Y HA -0.245 4.305 4.550 0.000 0.000 0.273 4 Y C 1.508 177.406 175.900 -0.003 0.000 1.302 4 Y CA -0.051 58.048 58.100 -0.001 0.000 1.157 4 Y CB -1.931 36.532 38.460 0.005 0.000 0.924 4 Y HN 0.284 nan 8.280 nan 0.000 0.543 5 V N 4.973 125.035 119.914 0.246 0.000 2.681 5 V HA -0.026 4.094 4.120 0.000 0.000 0.306 5 V C -0.858 175.275 176.094 0.064 0.000 1.077 5 V CA -1.521 60.851 62.300 0.119 0.000 1.224 5 V CB 0.558 32.425 31.823 0.073 0.000 0.879 5 V HN 0.276 nan 8.190 nan 0.000 0.494 6 P HA 0.477 nan 4.420 nan 0.000 0.323 6 P C -1.161 176.154 177.300 0.025 0.000 1.309 6 P CA -0.420 62.702 63.100 0.037 0.000 0.739 6 P CB 1.047 32.772 31.700 0.041 0.000 1.454 7 K N -2.233 118.182 120.400 0.024 0.000 1.995 7 K HA 0.260 4.580 4.320 0.000 0.000 0.244 7 K C 0.407 177.023 176.600 0.028 0.000 1.045 7 K CA -0.684 55.616 56.287 0.021 0.000 0.905 7 K CB -0.623 31.887 32.500 0.017 0.000 1.543 7 K HN 0.094 nan 8.250 nan 0.000 0.609 8 Q N 1.197 121.014 119.800 0.029 0.000 1.272 8 Q HA -0.095 4.245 4.340 0.000 0.000 0.064 8 Q C -0.500 175.526 176.000 0.042 0.000 0.570 8 Q CA 0.436 56.261 55.803 0.037 0.000 1.122 8 Q CB -1.741 27.017 28.738 0.034 0.000 1.339 8 Q HN 0.257 nan 8.270 nan 0.000 0.246 9 V N 1.724 121.665 119.914 0.045 0.000 2.584 9 V HA -0.134 3.986 4.120 0.000 0.000 0.303 9 V C 0.944 177.073 176.094 0.057 0.000 1.035 9 V CA 0.465 62.793 62.300 0.047 0.000 1.172 9 V CB 0.418 32.272 31.823 0.052 0.000 0.896 9 V HN 0.357 nan 8.190 nan 0.000 0.486 10 E N 7.942 128.169 120.200 0.044 0.000 2.390 10 E HA 0.219 4.569 4.350 0.000 0.000 0.261 10 E C -2.045 174.570 176.600 0.025 0.000 1.076 10 E CA -1.648 54.776 56.400 0.040 0.000 0.905 10 E CB 0.431 30.148 29.700 0.029 0.000 0.984 10 E HN 0.499 nan 8.360 nan 0.000 0.427 11 P HA 0.055 nan 4.420 nan 0.000 0.267 11 P C -0.819 176.370 177.300 -0.186 0.000 1.328 11 P CA -0.108 62.832 63.100 -0.267 0.000 0.990 11 P CB 0.149 31.439 31.700 -0.683 0.000 1.168 12 R N 4.279 124.735 120.500 -0.074 0.000 2.893 12 R HA 0.140 4.480 4.340 0.000 0.000 0.243 12 R C -0.271 176.046 176.300 0.028 0.000 1.481 12 R CA -0.396 55.719 56.100 0.024 0.000 1.250 12 R CB -0.864 29.470 30.300 0.057 0.000 1.213 12 R HN 0.280 nan 8.270 nan 0.000 0.609 13 W N 2.717 123.912 121.300 -0.176 0.000 2.226 13 W HA 0.161 4.821 4.660 0.000 0.000 0.352 13 W C -0.044 176.468 176.519 -0.011 0.000 1.277 13 W CA 0.297 57.577 57.345 -0.109 0.000 1.305 13 W CB 0.394 29.764 29.460 -0.150 0.000 1.193 13 W HN 0.107 nan 8.180 nan 0.000 0.596 14 V N 4.016 124.077 119.914 0.245 0.000 2.851 14 V HA 0.335 4.455 4.120 0.000 0.000 0.307 14 V C -0.822 175.350 176.094 0.130 0.000 1.129 14 V CA -1.222 61.164 62.300 0.143 0.000 0.932 14 V CB 1.837 33.706 31.823 0.077 0.000 1.024 14 V HN 0.299 nan 8.190 nan 0.000 0.426 15 L N 5.186 126.444 121.223 0.059 0.000 2.331 15 L HA 0.759 5.099 4.340 0.000 0.000 0.275 15 L C -0.602 176.270 176.870 0.003 0.000 1.022 15 L CA -0.301 54.542 54.840 0.004 0.000 0.812 15 L CB 1.481 43.484 42.059 -0.093 0.000 1.257 15 L HN 0.816 nan 8.230 nan 0.000 0.435 16 I N 3.093 123.666 120.570 0.005 0.000 3.021 16 I HA 0.367 4.537 4.170 0.000 0.000 0.305 16 I C -2.223 173.900 176.117 0.010 0.000 1.434 16 I CA -0.313 60.988 61.300 0.003 0.000 0.969 16 I CB 2.300 40.301 38.000 0.001 0.000 1.328 16 I HN 0.738 nan 8.210 nan 0.000 0.486 17 D N 4.768 125.172 120.400 0.006 0.000 2.590 17 D HA 0.110 4.750 4.640 0.000 0.000 0.121 17 D C -1.254 175.050 176.300 0.007 0.000 0.991 17 D CA 0.075 54.082 54.000 0.012 0.000 1.462 17 D CB 0.956 41.767 40.800 0.019 0.000 2.533 17 D HN 0.719 nan 8.370 nan 0.000 0.758 18 A N 4.114 126.937 122.820 0.005 0.000 2.460 18 A HA 0.261 4.581 4.320 0.000 0.000 0.258 18 A C 1.567 179.155 177.584 0.007 0.000 1.300 18 A CA 1.029 53.068 52.037 0.003 0.000 0.913 18 A CB -0.308 18.692 19.000 -0.000 0.000 1.031 18 A HN 0.740 nan 8.150 nan 0.000 0.512 19 E N -0.712 119.495 120.200 0.011 0.000 3.044 19 E HA -0.350 4.000 4.350 0.000 0.000 0.196 19 E C 1.321 177.928 176.600 0.011 0.000 0.925 19 E CA 2.067 58.475 56.400 0.014 0.000 1.720 19 E CB -1.765 27.944 29.700 0.015 0.000 1.674 19 E HN 0.563 nan 8.360 nan 0.000 0.402 20 G N 2.027 110.832 108.800 0.008 0.000 3.302 20 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 20 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 20 G C -0.011 174.893 174.900 0.006 0.000 1.297 20 G CA 0.285 45.389 45.100 0.007 0.000 1.213 20 G HN 0.323 nan 8.290 nan 0.000 0.508 21 K N 0.790 121.194 120.400 0.007 0.000 2.182 21 K HA 0.379 4.699 4.320 0.000 0.000 0.262 21 K C 0.506 177.110 176.600 0.008 0.000 0.957 21 K CA -0.657 55.633 56.287 0.005 0.000 0.842 21 K CB 0.956 33.458 32.500 0.003 0.000 1.099 21 K HN 0.062 nan 8.250 nan 0.000 0.438 22 T N 2.881 117.440 114.554 0.007 0.000 2.831 22 T HA 0.081 4.431 4.350 0.000 0.000 0.291 22 T C 0.719 175.427 174.700 0.014 0.000 0.981 22 T CA -0.638 61.468 62.100 0.011 0.000 1.174 22 T CB -0.395 68.478 68.868 0.008 0.000 0.929 22 T HN 0.528 nan 8.240 nan 0.000 0.532 23 L N 2.085 123.321 121.223 0.021 0.000 2.467 23 L HA 0.610 4.950 4.340 0.000 0.000 0.270 23 L C 1.362 178.249 176.870 0.028 0.000 1.205 23 L CA 0.105 54.962 54.840 0.028 0.000 0.828 23 L CB -0.252 41.833 42.059 0.043 0.000 1.101 23 L HN 0.936 nan 8.230 nan 0.000 0.479 24 G N 1.661 110.477 108.800 0.028 0.000 3.206 24 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 24 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 24 G C 1.283 176.189 174.900 0.009 0.000 1.350 24 G CA 0.269 45.383 45.100 0.024 0.000 0.836 24 G HN 0.653 nan 8.290 nan 0.000 0.548 25 R N 0.430 120.934 120.500 0.006 0.000 2.152 25 R HA 0.088 4.428 4.340 0.000 0.000 0.232 25 R C 2.510 178.806 176.300 -0.007 0.000 1.117 25 R CA 1.844 57.943 56.100 -0.001 0.000 0.981 25 R CB -0.543 29.757 30.300 -0.000 0.000 0.870 25 R HN 0.641 nan 8.270 nan 0.000 0.451 26 L N -0.402 120.818 121.223 -0.004 0.000 2.187 26 L HA 0.225 4.565 4.340 0.000 0.000 0.197 26 L C 2.063 178.922 176.870 -0.017 0.000 1.090 26 L CA 1.986 56.820 54.840 -0.010 0.000 0.781 26 L CB -1.272 40.785 42.059 -0.003 0.000 0.956 26 L HN 0.003 nan 8.230 nan 0.000 0.463 27 A N -1.008 121.808 122.820 -0.008 0.000 2.032 27 A HA -0.272 4.048 4.320 0.000 0.000 0.221 27 A C 2.370 179.941 177.584 -0.023 0.000 1.165 27 A CA 2.246 54.275 52.037 -0.013 0.000 0.645 27 A CB -1.549 17.457 19.000 0.010 0.000 0.807 27 A HN 0.642 nan 8.150 nan 0.000 0.453 28 T N -0.780 113.762 114.554 -0.019 0.000 2.778 28 T HA -0.182 4.168 4.350 0.000 0.000 0.269 28 T C 1.835 176.505 174.700 -0.050 0.000 1.050 28 T CA 2.050 64.134 62.100 -0.027 0.000 1.137 28 T CB -0.308 68.547 68.868 -0.023 0.000 0.860 28 T HN 0.680 nan 8.240 nan 0.000 0.468 29 K N 0.211 120.576 120.400 -0.058 0.000 2.067 29 K HA 0.194 4.514 4.320 0.000 0.000 0.203 29 K C 2.155 178.690 176.600 -0.108 0.000 1.048 29 K CA 0.974 57.208 56.287 -0.088 0.000 0.954 29 K CB -0.196 32.257 32.500 -0.079 0.000 0.737 29 K HN 0.376 nan 8.250 nan 0.000 0.444 30 I N 1.621 122.141 120.570 -0.083 0.000 2.953 30 I HA -0.232 3.938 4.170 0.000 0.000 0.271 30 I C 2.209 178.272 176.117 -0.090 0.000 1.286 30 I CA 0.588 61.835 61.300 -0.088 0.000 1.449 30 I CB -0.338 37.623 38.000 -0.066 0.000 1.086 30 I HN 0.160 nan 8.210 nan 0.000 0.483 31 A N 0.477 123.251 122.820 -0.077 0.000 1.909 31 A HA -0.041 4.279 4.320 0.000 0.000 0.209 31 A C 2.318 179.853 177.584 -0.081 0.000 1.247 31 A CA 1.151 53.153 52.037 -0.058 0.000 0.660 31 A CB -0.739 18.241 19.000 -0.033 0.000 0.910 31 A HN 0.298 nan 8.150 nan 0.000 0.465 32 T N 0.571 115.059 114.554 -0.111 0.000 2.881 32 T HA -0.077 4.273 4.350 0.000 0.000 0.270 32 T C 1.608 176.189 174.700 -0.198 0.000 1.068 32 T CA 1.357 63.364 62.100 -0.155 0.000 1.131 32 T CB -0.197 68.579 68.868 -0.153 0.000 0.871 32 T HN 0.148 nan 8.240 nan 0.000 0.479 33 L N 0.286 121.367 121.223 -0.237 0.000 2.127 33 L HA 0.171 4.511 4.340 0.000 0.000 0.203 33 L C 2.225 179.013 176.870 -0.137 0.000 1.080 33 L CA 0.891 55.512 54.840 -0.365 0.000 0.768 33 L CB -0.873 41.010 42.059 -0.293 0.000 0.924 33 L HN 0.181 nan 8.230 nan 0.000 0.444 34 L N 0.179 121.349 121.223 -0.088 0.000 2.042 34 L HA -0.131 4.209 4.340 0.000 0.000 0.210 34 L C 1.412 178.295 176.870 0.021 0.000 1.076 34 L CA 1.339 56.146 54.840 -0.054 0.000 0.749 34 L CB -0.803 41.207 42.059 -0.080 0.000 0.893 34 L HN 0.397 nan 8.230 nan 0.000 0.432 35 R N -1.238 119.296 120.500 0.056 0.000 2.486 35 R HA 0.413 4.753 4.340 0.000 0.000 0.286 35 R C 0.784 177.177 176.300 0.155 0.000 0.999 35 R CA -0.014 56.195 56.100 0.181 0.000 0.993 35 R CB 0.276 30.731 30.300 0.259 0.000 1.084 35 R HN 0.067 nan 8.270 nan 0.000 0.487 36 G N 1.756 110.736 108.800 0.300 0.000 3.286 36 G HA2 -0.176 3.784 3.960 0.000 0.000 0.213 36 G HA3 -0.176 3.784 3.960 0.000 0.000 0.213 36 G C 0.818 175.578 174.900 -0.234 0.000 1.274 36 G CA -0.149 45.025 45.100 0.123 0.000 1.218 36 G HN 0.819 nan 8.290 nan 0.000 0.504 37 K N 0.583 120.608 120.400 -0.624 0.000 2.442 37 K HA -0.207 4.113 4.320 0.000 0.000 0.200 37 K C 2.086 178.428 176.600 -0.430 0.000 1.045 37 K CA 1.501 57.155 56.287 -1.056 0.000 0.937 37 K CB 0.001 32.044 32.500 -0.762 0.000 0.757 37 K HN 0.710 nan 8.250 nan 0.000 0.474 38 H N -1.396 117.480 119.070 -0.323 0.000 2.439 38 H HA 0.120 4.676 4.556 0.000 0.000 0.299 38 H C 0.236 175.503 175.328 -0.101 0.000 1.033 38 H CA -0.118 55.823 56.048 -0.178 0.000 1.348 38 H CB -0.457 29.235 29.762 -0.116 0.000 1.449 38 H HN -0.054 nan 8.280 nan 0.000 0.544 39 R N 2.226 122.426 120.500 -0.500 0.000 2.784 39 R HA 0.071 4.411 4.340 0.000 0.000 0.266 39 R C -1.547 174.699 176.300 -0.090 0.000 1.044 39 R CA -0.649 55.286 56.100 -0.275 0.000 1.151 39 R CB 0.089 30.226 30.300 -0.272 0.000 1.037 39 R HN 0.283 nan 8.270 nan 0.000 0.478 40 P HA 0.047 nan 4.420 nan 0.000 0.257 40 P C -0.580 176.752 177.300 0.054 0.000 1.281 40 P CA 0.496 63.602 63.100 0.010 0.000 0.826 40 P CB 0.426 32.127 31.700 0.001 0.000 1.237 41 D N -0.602 119.840 120.400 0.070 0.000 2.120 41 D HA -0.093 4.547 4.640 0.000 0.000 0.202 41 D C 0.647 177.048 176.300 0.168 0.000 0.972 41 D CA 0.298 54.355 54.000 0.094 0.000 0.837 41 D CB -0.680 40.166 40.800 0.077 0.000 0.989 41 D HN 0.204 nan 8.370 nan 0.000 0.469 42 W N 1.853 123.121 121.300 -0.054 0.000 3.222 42 W HA -0.261 4.399 4.660 0.000 0.000 0.426 42 W C -0.967 175.536 176.519 -0.028 0.000 1.532 42 W CA 0.378 57.698 57.345 -0.042 0.000 0.484 42 W CB -0.255 29.178 29.460 -0.044 0.000 2.857 42 W HN -0.097 nan 8.180 nan 0.000 0.465 43 T N 7.884 122.180 114.554 -0.430 0.000 3.060 43 T HA 0.151 4.501 4.350 0.000 0.000 0.367 43 T C -1.293 172.819 174.700 -0.981 0.000 1.229 43 T CA -0.938 60.837 62.100 -0.541 0.000 1.104 43 T CB 1.103 69.834 68.868 -0.228 0.000 1.083 43 T HN 0.233 nan 8.240 nan 0.000 0.524 44 P HA 0.003 nan 4.420 nan 0.000 0.310 44 P C 0.095 177.110 177.300 -0.475 0.000 1.512 44 P CA 0.531 62.980 63.100 -1.086 0.000 0.753 44 P CB -0.552 30.726 31.700 -0.704 0.000 1.608 45 N N -3.007 115.461 118.700 -0.386 0.000 2.194 45 N HA 0.025 4.765 4.740 0.000 0.000 0.233 45 N C 0.114 175.540 175.510 -0.140 0.000 1.392 45 N CA -0.392 52.538 53.050 -0.200 0.000 0.790 45 N CB -0.054 38.339 38.487 -0.156 0.000 1.291 45 N HN -0.101 nan 8.380 nan 0.000 0.518 46 V N -0.529 119.297 119.914 -0.146 0.000 3.165 46 V HA 0.726 4.846 4.120 0.000 0.000 0.231 46 V C -0.001 176.075 176.094 -0.030 0.000 1.365 46 V CA 0.885 63.142 62.300 -0.073 0.000 1.286 46 V CB 0.399 32.184 31.823 -0.063 0.000 1.081 46 V HN 0.721 nan 8.190 nan 0.000 0.477 47 A N 1.401 124.213 122.820 -0.013 0.000 3.757 47 A HA 0.004 4.324 4.320 0.000 0.000 0.242 47 A C -0.256 177.371 177.584 0.070 0.000 1.247 47 A CA 0.626 52.682 52.037 0.031 0.000 0.774 47 A CB -2.236 16.762 19.000 -0.003 0.000 0.990 47 A HN 1.235 nan 8.150 nan 0.000 0.453 48 M N -0.581 119.093 119.600 0.124 0.000 2.999 48 M HA 0.646 5.126 4.480 0.000 0.000 0.206 48 M C 0.242 176.649 176.300 0.179 0.000 1.111 48 M CA -0.950 54.435 55.300 0.142 0.000 0.946 48 M CB 0.268 32.937 32.600 0.114 0.000 1.330 48 M HN 1.410 nan 8.290 nan 0.000 0.533 49 G N -0.073 108.834 108.800 0.178 0.000 2.643 49 G HA2 0.558 4.518 3.960 0.000 0.000 0.305 49 G HA3 0.558 4.518 3.960 0.000 0.000 0.305 49 G C -1.429 173.601 174.900 0.217 0.000 1.387 49 G CA -0.732 44.495 45.100 0.213 0.000 0.982 49 G HN 0.418 nan 8.290 nan 0.000 0.501 50 D N 1.481 122.039 120.400 0.264 0.000 2.554 50 D HA 0.001 4.641 4.640 0.000 0.000 0.251 50 D C 0.282 176.673 176.300 0.151 0.000 1.213 50 D CA 0.684 54.806 54.000 0.204 0.000 0.900 50 D CB 0.102 41.015 40.800 0.189 0.000 1.135 50 D HN 0.127 nan 8.370 nan 0.000 0.522 51 F N 2.391 122.131 119.950 -0.350 0.000 2.474 51 F HA -0.012 4.515 4.527 0.000 0.000 0.375 51 F C 0.663 176.278 175.800 -0.308 0.000 1.090 51 F CA -0.370 57.314 58.000 -0.526 0.000 1.044 51 F CB -0.707 37.505 39.000 -1.314 0.000 1.018 51 F HN 0.016 nan 8.300 nan 0.000 0.560 52 V N 5.094 124.986 119.914 -0.036 0.000 2.508 52 V HA 0.198 4.318 4.120 0.000 0.000 0.281 52 V C 0.205 176.340 176.094 0.068 0.000 1.041 52 V CA -0.470 61.834 62.300 0.005 0.000 1.016 52 V CB 1.218 33.014 31.823 -0.045 0.000 0.984 52 V HN 0.356 nan 8.190 nan 0.000 0.478 53 V N 6.197 126.210 119.914 0.165 0.000 2.407 53 V HA 0.365 4.485 4.120 0.000 0.000 0.291 53 V C -0.071 176.137 176.094 0.190 0.000 1.018 53 V CA -0.546 61.924 62.300 0.284 0.000 0.842 53 V CB 1.880 34.016 31.823 0.521 0.000 0.996 53 V HN 0.617 nan 8.190 nan 0.000 0.426 54 V N 5.933 125.948 119.914 0.168 0.000 2.509 54 V HA 0.481 4.601 4.120 0.000 0.000 0.284 54 V C 0.172 176.369 176.094 0.171 0.000 1.047 54 V CA -0.306 62.065 62.300 0.118 0.000 0.952 54 V CB 1.833 33.697 31.823 0.068 0.000 0.988 54 V HN 0.582 nan 8.190 nan 0.000 0.469 55 V N 4.544 124.526 119.914 0.114 0.000 2.994 55 V HA 0.478 4.598 4.120 0.000 0.000 0.318 55 V C 0.620 176.766 176.094 0.087 0.000 1.085 55 V CA -0.590 61.779 62.300 0.115 0.000 0.998 55 V CB 1.663 33.522 31.823 0.059 0.000 1.063 55 V HN 1.140 nan 8.190 nan 0.000 0.447 56 N N 1.934 120.684 118.700 0.083 0.000 2.629 56 N HA -0.193 4.547 4.740 0.000 0.000 0.278 56 N C 0.327 175.871 175.510 0.058 0.000 1.102 56 N CA 0.299 53.385 53.050 0.060 0.000 0.759 56 N CB -0.242 38.268 38.487 0.038 0.000 0.911 56 N HN 0.999 nan 8.380 nan 0.000 0.553 57 A N 2.681 125.545 122.820 0.073 0.000 2.269 57 A HA 0.045 4.365 4.320 0.000 0.000 0.283 57 A C 1.061 178.666 177.584 0.035 0.000 1.613 57 A CA 0.985 53.056 52.037 0.055 0.000 0.933 57 A CB -0.300 18.734 19.000 0.057 0.000 1.368 57 A HN 0.957 nan 8.150 nan 0.000 0.606 58 D N -2.127 118.287 120.400 0.024 0.000 3.352 58 D HA -0.378 4.262 4.640 0.000 0.000 0.196 58 D C 0.437 176.745 176.300 0.013 0.000 1.475 58 D CA 1.752 55.759 54.000 0.012 0.000 0.960 58 D CB -0.654 40.149 40.800 0.005 0.000 0.605 58 D HN 0.727 nan 8.370 nan 0.000 0.653 59 K N -1.553 118.852 120.400 0.008 0.000 3.599 59 K HA -0.249 4.071 4.320 0.000 0.000 0.317 59 K C 0.827 177.432 176.600 0.008 0.000 0.781 59 K CA 1.660 57.952 56.287 0.008 0.000 1.375 59 K CB -2.078 30.429 32.500 0.012 0.000 1.412 59 K HN 0.674 nan 8.250 nan 0.000 0.455 60 I N 2.556 123.132 120.570 0.011 0.000 3.115 60 I HA -0.227 3.943 4.170 0.000 0.000 0.315 60 I C 1.084 177.207 176.117 0.011 0.000 1.211 60 I CA 0.743 62.051 61.300 0.012 0.000 1.453 60 I CB 0.084 38.094 38.000 0.017 0.000 1.307 60 I HN 0.046 nan 8.210 nan 0.000 0.568 61 R N 4.480 124.986 120.500 0.011 0.000 2.598 61 R HA 0.720 5.060 4.340 0.000 0.000 0.279 61 R C -0.945 175.363 176.300 0.014 0.000 0.984 61 R CA -0.967 55.139 56.100 0.010 0.000 0.999 61 R CB 1.736 32.041 30.300 0.008 0.000 1.114 61 R HN 0.437 nan 8.270 nan 0.000 0.493 62 V N 2.026 121.949 119.914 0.014 0.000 2.668 62 V HA 0.284 4.404 4.120 0.000 0.000 0.304 62 V C -0.143 175.959 176.094 0.014 0.000 1.071 62 V CA -0.434 61.876 62.300 0.018 0.000 0.894 62 V CB 2.169 34.007 31.823 0.026 0.000 1.008 62 V HN 0.924 nan 8.190 nan 0.000 0.425 63 T N 4.344 118.906 114.554 0.013 0.000 2.595 63 T HA 0.342 4.692 4.350 0.000 0.000 0.339 63 T C 1.327 176.033 174.700 0.010 0.000 1.059 63 T CA 0.478 62.583 62.100 0.009 0.000 1.035 63 T CB -0.162 68.711 68.868 0.008 0.000 1.003 63 T HN 1.882 nan 8.240 nan 0.000 0.540 64 G N 0.826 109.631 108.800 0.007 0.000 2.627 64 G HA2 -0.370 3.590 3.960 0.000 0.000 0.400 64 G HA3 -0.370 3.590 3.960 0.000 0.000 0.400 64 G C 0.450 175.355 174.900 0.009 0.000 1.334 64 G CA 1.163 46.267 45.100 0.007 0.000 0.960 64 G HN 0.715 nan 8.290 nan 0.000 0.533 65 K N 0.542 120.948 120.400 0.010 0.000 2.437 65 K HA 0.286 4.606 4.320 0.000 0.000 0.205 65 K C 1.609 178.220 176.600 0.017 0.000 1.026 65 K CA 0.029 56.323 56.287 0.012 0.000 1.153 65 K CB 0.563 33.069 32.500 0.010 0.000 0.863 65 K HN 0.399 nan 8.250 nan 0.000 0.502 66 K N 0.648 121.060 120.400 0.020 0.000 2.641 66 K HA -0.115 4.205 4.320 0.000 0.000 0.195 66 K C -0.530 176.094 176.600 0.041 0.000 1.041 66 K CA 0.700 57.005 56.287 0.030 0.000 0.937 66 K CB -0.336 32.183 32.500 0.032 0.000 0.779 66 K HN 0.051 nan 8.250 nan 0.000 0.492 67 L N 1.114 122.354 121.223 0.028 0.000 2.295 67 L HA 0.200 4.540 4.340 0.000 0.000 0.281 67 L C -0.101 176.782 176.870 0.022 0.000 1.018 67 L CA -0.039 54.816 54.840 0.024 0.000 0.841 67 L CB 1.267 43.334 42.059 0.012 0.000 1.218 67 L HN 0.031 nan 8.230 nan 0.000 0.424 68 E N 2.422 122.640 120.200 0.029 0.000 2.529 68 E HA -0.158 4.192 4.350 0.000 0.000 0.283 68 E C 0.031 176.648 176.600 0.027 0.000 1.022 68 E CA 0.358 56.774 56.400 0.026 0.000 0.834 68 E CB -0.498 29.212 29.700 0.017 0.000 1.371 68 E HN 0.837 nan 8.360 nan 0.000 0.399 69 Q N -1.322 118.500 119.800 0.035 0.000 2.237 69 Q HA 0.090 4.430 4.340 0.000 0.000 0.164 69 Q C 0.400 176.421 176.000 0.034 0.000 0.658 69 Q CA 0.125 55.944 55.803 0.027 0.000 0.895 69 Q CB -0.046 28.704 28.738 0.020 0.000 1.175 69 Q HN 0.052 nan 8.270 nan 0.000 0.355 70 K N 1.991 122.423 120.400 0.053 0.000 2.412 70 K HA 0.306 4.626 4.320 0.000 0.000 0.281 70 K C -0.624 176.051 176.600 0.124 0.000 1.027 70 K CA 0.468 56.795 56.287 0.067 0.000 0.989 70 K CB 0.112 32.693 32.500 0.134 0.000 0.935 70 K HN 0.085 nan 8.250 nan 0.000 0.475 71 I N 5.010 125.617 120.570 0.063 0.000 2.569 71 I HA 0.224 4.394 4.170 0.000 0.000 0.290 71 I C -1.026 175.124 176.117 0.056 0.000 1.088 71 I CA -1.150 60.230 61.300 0.133 0.000 1.047 71 I CB 1.329 39.369 38.000 0.066 0.000 1.237 71 I HN 0.482 nan 8.210 nan 0.000 0.421 72 Y N 3.390 123.671 120.300 -0.032 0.000 2.320 72 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 72 Y C 0.575 176.491 175.900 0.027 0.000 1.190 72 Y CA -0.706 57.378 58.100 -0.026 0.000 1.215 72 Y CB 1.684 40.115 38.460 -0.050 0.000 1.221 72 Y HN 0.408 nan 8.280 nan 0.000 0.486 73 T N 3.838 118.475 114.554 0.138 0.000 2.893 73 T HA 0.743 5.093 4.350 0.000 0.000 0.291 73 T C -0.533 174.248 174.700 0.135 0.000 1.028 73 T CA -1.151 61.020 62.100 0.119 0.000 0.995 73 T CB 2.003 70.914 68.868 0.073 0.000 1.051 73 T HN 0.446 nan 8.240 nan 0.000 0.470 74 R N 0.444 121.023 120.500 0.131 0.000 2.739 74 R HA 0.474 4.814 4.340 0.000 0.000 0.271 74 R C -2.055 174.360 176.300 0.191 0.000 1.010 74 R CA -0.942 55.237 56.100 0.131 0.000 0.897 74 R CB 2.333 32.688 30.300 0.092 0.000 1.236 74 R HN 0.694 nan 8.270 nan 0.000 0.466 75 Y N 1.004 121.325 120.300 0.034 0.000 2.349 75 Y HA 0.317 4.867 4.550 0.000 0.000 0.324 75 Y C -0.708 175.224 175.900 0.053 0.000 1.005 75 Y CA -0.504 57.619 58.100 0.038 0.000 1.240 75 Y CB 1.286 39.763 38.460 0.027 0.000 1.117 75 Y HN 0.584 nan 8.280 nan 0.000 0.463 76 S N 2.518 118.016 115.700 -0.336 0.000 2.580 76 S HA 0.121 4.591 4.470 0.000 0.000 0.261 76 S C 1.420 175.629 174.600 -0.651 0.000 1.366 76 S CA 0.221 58.248 58.200 -0.288 0.000 0.996 76 S CB 0.708 63.840 63.200 -0.113 0.000 0.902 76 S HN 0.989 nan 8.310 nan 0.000 0.566 77 G N -0.348 108.303 108.800 -0.249 0.000 2.394 77 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 77 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 77 G C -0.020 174.620 174.900 -0.434 0.000 1.176 77 G CA 0.377 45.238 45.100 -0.398 0.000 0.786 77 G HN 0.611 nan 8.290 nan 0.000 0.533 78 Y N 1.483 121.624 120.300 -0.266 0.000 2.709 78 Y HA 0.263 4.813 4.550 0.000 0.000 0.348 78 Y C -1.862 173.984 175.900 -0.089 0.000 1.267 78 Y CA -2.201 55.816 58.100 -0.139 0.000 1.486 78 Y CB -0.424 37.976 38.460 -0.100 0.000 1.356 78 Y HN -0.004 nan 8.280 nan 0.000 0.639 79 P HA 0.216 nan 4.420 nan 0.000 0.276 79 P C 0.494 177.880 177.300 0.142 0.000 1.253 79 P CA 1.017 64.210 63.100 0.155 0.000 0.766 79 P CB 0.671 32.436 31.700 0.109 0.000 0.845 80 G N 2.791 111.692 108.800 0.169 0.000 2.157 80 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 80 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 80 G C 0.867 175.842 174.900 0.124 0.000 0.982 80 G CA -0.139 45.036 45.100 0.125 0.000 0.650 80 G HN 0.763 nan 8.290 nan 0.000 0.527 81 G N -0.268 108.625 108.800 0.155 0.000 3.379 81 G HA2 0.451 4.411 3.960 0.000 0.000 0.253 81 G HA3 0.451 4.411 3.960 0.000 0.000 0.253 81 G C 0.480 175.495 174.900 0.191 0.000 1.262 81 G CA 0.256 45.395 45.100 0.065 0.000 0.959 81 G HN 0.843 nan 8.290 nan 0.000 0.524 82 L N 0.650 122.027 121.223 0.256 0.000 2.331 82 L HA 0.470 4.810 4.340 0.000 0.000 0.278 82 L C -0.370 176.583 176.870 0.138 0.000 1.106 82 L CA -0.502 54.484 54.840 0.242 0.000 0.824 82 L CB 0.928 43.081 42.059 0.157 0.000 1.142 82 L HN -0.227 nan 8.230 nan 0.000 0.443 83 K N 4.887 125.365 120.400 0.129 0.000 2.240 83 K HA 0.361 4.681 4.320 0.000 0.000 0.271 83 K C -0.885 175.765 176.600 0.084 0.000 1.018 83 K CA -0.508 55.834 56.287 0.092 0.000 0.874 83 K CB 1.282 33.834 32.500 0.086 0.000 1.098 83 K HN 0.423 nan 8.250 nan 0.000 0.458 84 K N 4.557 124.998 120.400 0.069 0.000 2.354 84 K HA 0.426 4.746 4.320 0.000 0.000 0.257 84 K C -0.090 176.551 176.600 0.067 0.000 1.062 84 K CA -0.333 55.993 56.287 0.065 0.000 0.971 84 K CB 0.645 33.175 32.500 0.050 0.000 1.305 84 K HN 0.507 nan 8.250 nan 0.000 0.449 85 I N 4.756 125.381 120.570 0.092 0.000 2.439 85 I HA 0.252 4.422 4.170 0.000 0.000 0.285 85 I C -2.195 173.987 176.117 0.108 0.000 1.021 85 I CA -2.307 59.042 61.300 0.081 0.000 1.091 85 I CB 2.064 40.108 38.000 0.073 0.000 1.242 85 I HN 0.156 nan 8.210 nan 0.000 0.439 86 P HA 0.115 nan 4.420 nan 0.000 0.317 86 P C 0.710 178.039 177.300 0.049 0.000 1.316 86 P CA -0.315 62.832 63.100 0.079 0.000 0.744 86 P CB 1.099 32.824 31.700 0.041 0.000 1.521 87 L N -0.804 120.438 121.223 0.032 0.000 2.269 87 L HA 0.014 4.354 4.340 0.000 0.000 0.200 87 L C 2.161 178.990 176.870 -0.069 0.000 1.069 87 L CA 0.940 55.751 54.840 -0.048 0.000 0.804 87 L CB -0.517 41.565 42.059 0.038 0.000 0.987 87 L HN 0.261 nan 8.230 nan 0.000 0.468 88 E N 0.325 120.510 120.200 -0.024 0.000 2.055 88 E HA -0.312 4.038 4.350 0.000 0.000 0.209 88 E C 1.998 178.576 176.600 -0.037 0.000 1.036 88 E CA 1.550 57.936 56.400 -0.024 0.000 0.849 88 E CB -0.133 29.562 29.700 -0.009 0.000 0.767 88 E HN 0.285 nan 8.360 nan 0.000 0.461 89 K N 0.227 120.608 120.400 -0.030 0.000 2.032 89 K HA -0.116 4.204 4.320 0.000 0.000 0.209 89 K C 2.132 178.706 176.600 -0.043 0.000 1.048 89 K CA 0.999 57.270 56.287 -0.027 0.000 0.927 89 K CB -0.365 32.131 32.500 -0.008 0.000 0.712 89 K HN 0.193 nan 8.250 nan 0.000 0.441 90 M N 0.592 120.138 119.600 -0.090 0.000 2.144 90 M HA -0.160 4.320 4.480 0.000 0.000 0.260 90 M C 2.261 178.505 176.300 -0.094 0.000 1.067 90 M CA 1.386 56.607 55.300 -0.132 0.000 1.095 90 M CB -0.677 31.697 32.600 -0.377 0.000 1.365 90 M HN 0.114 nan 8.290 nan 0.000 0.406 91 L N -0.985 120.178 121.223 -0.100 0.000 2.131 91 L HA -0.073 4.267 4.340 0.000 0.000 0.206 91 L C 2.463 179.301 176.870 -0.052 0.000 1.087 91 L CA 0.722 55.522 54.840 -0.068 0.000 0.767 91 L CB -0.602 41.422 42.059 -0.059 0.000 0.917 91 L HN 0.226 nan 8.230 nan 0.000 0.441 92 A N -1.528 121.262 122.820 -0.050 0.000 2.131 92 A HA -0.122 4.198 4.320 0.000 0.000 0.220 92 A C 1.112 178.650 177.584 -0.077 0.000 1.158 92 A CA 1.737 53.744 52.037 -0.049 0.000 0.665 92 A CB -0.314 18.663 19.000 -0.038 0.000 0.795 92 A HN 0.367 nan 8.150 nan 0.000 0.460 93 T N -1.764 112.733 114.554 -0.095 0.000 3.767 93 T HA 0.450 4.800 4.350 0.000 0.000 0.360 93 T C -0.807 173.781 174.700 -0.186 0.000 1.181 93 T CA -0.310 61.658 62.100 -0.220 0.000 1.110 93 T CB 0.107 68.821 68.868 -0.256 0.000 1.201 93 T HN 0.485 nan 8.240 nan 0.000 0.474 94 H N 2.607 121.661 119.070 -0.026 0.000 2.973 94 H HA -0.084 4.472 4.556 0.000 0.000 0.285 94 H C -2.192 173.111 175.328 -0.042 0.000 1.277 94 H CA 0.841 56.873 56.048 -0.027 0.000 1.137 94 H CB -1.527 28.219 29.762 -0.027 0.000 1.326 94 H HN 0.577 nan 8.280 nan 0.000 0.398 95 P HA -0.169 nan 4.420 nan 0.000 0.220 95 P C 1.444 178.751 177.300 0.011 0.000 1.148 95 P CA 1.605 64.703 63.100 -0.004 0.000 0.803 95 P CB 0.221 31.914 31.700 -0.013 0.000 0.782 96 E N 0.828 121.045 120.200 0.029 0.000 2.472 96 E HA -0.150 4.200 4.350 0.000 0.000 0.200 96 E C 1.770 178.402 176.600 0.053 0.000 1.046 96 E CA 0.645 57.061 56.400 0.026 0.000 0.871 96 E CB -0.745 28.952 29.700 -0.005 0.000 0.806 96 E HN 0.349 nan 8.360 nan 0.000 0.533 97 R N 0.596 121.135 120.500 0.063 0.000 2.100 97 R HA 0.050 4.390 4.340 0.000 0.000 0.220 97 R C 2.508 178.885 176.300 0.128 0.000 1.091 97 R CA 0.925 57.090 56.100 0.109 0.000 0.986 97 R CB -0.310 30.035 30.300 0.076 0.000 0.888 97 R HN 0.018 nan 8.270 nan 0.000 0.444 98 V N 1.840 121.763 119.914 0.015 0.000 2.439 98 V HA -0.261 3.859 4.120 0.000 0.000 0.253 98 V C 2.115 178.288 176.094 0.131 0.000 1.074 98 V CA 1.572 63.877 62.300 0.008 0.000 1.076 98 V CB -0.529 31.267 31.823 -0.046 0.000 0.664 98 V HN 0.328 nan 8.190 nan 0.000 0.461 99 L N -0.278 121.012 121.223 0.111 0.000 2.296 99 L HA 0.079 4.419 4.340 0.000 0.000 0.193 99 L C 2.429 179.387 176.870 0.147 0.000 1.123 99 L CA 1.555 56.459 54.840 0.105 0.000 0.805 99 L CB -0.923 41.167 42.059 0.051 0.000 1.004 99 L HN 0.266 nan 8.230 nan 0.000 0.478 100 E N -0.397 119.879 120.200 0.127 0.000 2.172 100 E HA -0.365 3.985 4.350 0.000 0.000 0.213 100 E C 2.111 178.920 176.600 0.348 0.000 1.051 100 E CA 2.074 58.584 56.400 0.184 0.000 0.860 100 E CB -0.314 29.548 29.700 0.270 0.000 0.755 100 E HN 0.506 nan 8.360 nan 0.000 0.462 101 H N 0.247 119.455 119.070 0.231 0.000 2.253 101 H HA -0.091 4.465 4.556 0.000 0.000 0.296 101 H C 2.052 177.482 175.328 0.170 0.000 1.074 101 H CA 2.014 58.193 56.048 0.219 0.000 1.263 101 H CB -0.459 29.474 29.762 0.285 0.000 1.363 101 H HN 0.181 nan 8.280 nan 0.000 0.489 102 A N 0.570 123.672 122.820 0.470 0.000 1.958 102 A HA -0.171 4.149 4.320 0.000 0.000 0.221 102 A C 2.960 180.651 177.584 0.178 0.000 1.178 102 A CA 2.289 54.503 52.037 0.295 0.000 0.642 102 A CB -0.969 18.140 19.000 0.182 0.000 0.816 102 A HN 0.334 nan 8.150 nan 0.000 0.453 103 V N -0.164 119.841 119.914 0.150 0.000 2.273 103 V HA -0.205 3.915 4.120 0.000 0.000 0.242 103 V C 2.419 178.584 176.094 0.119 0.000 1.035 103 V CA 2.037 64.390 62.300 0.088 0.000 1.013 103 V CB -0.742 31.085 31.823 0.008 0.000 0.652 103 V HN 0.697 nan 8.190 nan 0.000 0.452 104 K N 0.897 121.431 120.400 0.223 0.000 2.071 104 K HA -0.244 4.076 4.320 0.000 0.000 0.217 104 K C 1.632 178.275 176.600 0.071 0.000 1.054 104 K CA 2.097 58.520 56.287 0.226 0.000 0.937 104 K CB -0.795 31.795 32.500 0.150 0.000 0.719 104 K HN 0.538 nan 8.250 nan 0.000 0.454 105 G N 0.408 109.221 108.800 0.022 0.000 3.302 105 G HA2 0.019 3.979 3.960 0.000 0.000 0.220 105 G HA3 0.019 3.979 3.960 0.000 0.000 0.220 105 G C 0.562 175.483 174.900 0.034 0.000 1.297 105 G CA -0.006 45.097 45.100 0.005 0.000 1.213 105 G HN 0.364 nan 8.290 nan 0.000 0.508 106 M N -0.456 119.169 119.600 0.043 0.000 3.052 106 M HA 0.289 4.769 4.480 0.000 0.000 0.469 106 M C -0.417 175.904 176.300 0.034 0.000 1.392 106 M CA 0.102 55.422 55.300 0.034 0.000 0.804 106 M CB 0.638 33.257 32.600 0.031 0.000 1.610 106 M HN -0.005 nan 8.290 nan 0.000 0.556 107 L N -0.715 120.536 121.223 0.046 0.000 2.260 107 L HA 0.744 5.084 4.340 0.000 0.000 0.265 107 L C -2.155 174.746 176.870 0.051 0.000 1.015 107 L CA -2.126 52.746 54.840 0.055 0.000 0.826 107 L CB -0.035 42.068 42.059 0.073 0.000 1.373 107 L HN -0.180 nan 8.230 nan 0.000 0.450 108 P HA 0.062 nan 4.420 nan 0.000 0.273 108 P C -0.339 176.977 177.300 0.028 0.000 1.252 108 P CA 0.018 63.147 63.100 0.049 0.000 0.809 108 P CB 0.506 32.239 31.700 0.054 0.000 1.017 109 K N -0.655 119.755 120.400 0.015 0.000 2.370 109 K HA 0.197 4.517 4.320 0.000 0.000 0.194 109 K C 1.330 177.925 176.600 -0.008 0.000 1.070 109 K CA 0.278 56.565 56.287 0.000 0.000 0.998 109 K CB 0.059 32.557 32.500 -0.002 0.000 0.911 109 K HN 0.482 nan 8.250 nan 0.000 0.533 110 G N 1.656 110.454 108.800 -0.003 0.000 2.531 110 G HA2 0.093 4.053 3.960 0.000 0.000 0.253 110 G HA3 0.093 4.053 3.960 0.000 0.000 0.253 110 G C -1.872 173.022 174.900 -0.011 0.000 1.439 110 G CA -0.817 44.277 45.100 -0.010 0.000 1.056 110 G HN -0.200 nan 8.290 nan 0.000 0.555 111 P HA -0.127 nan 4.420 nan 0.000 0.213 111 P C 2.182 179.477 177.300 -0.008 0.000 1.170 111 P CA 0.788 63.880 63.100 -0.013 0.000 0.902 111 P CB -0.004 31.688 31.700 -0.014 0.000 0.789 112 L N -0.249 120.970 121.223 -0.007 0.000 2.013 112 L HA -0.135 4.205 4.340 0.000 0.000 0.212 112 L C 2.250 179.127 176.870 0.012 0.000 1.073 112 L CA 2.619 57.458 54.840 -0.002 0.000 0.753 112 L CB -1.738 40.317 42.059 -0.006 0.000 0.890 112 L HN -0.009 nan 8.230 nan 0.000 0.432 113 G N -0.670 108.142 108.800 0.020 0.000 2.553 113 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 113 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 113 G C 1.734 176.661 174.900 0.045 0.000 1.195 113 G CA 1.060 46.183 45.100 0.037 0.000 0.779 113 G HN 0.458 nan 8.290 nan 0.000 0.577 114 R N -0.288 120.221 120.500 0.016 0.000 2.127 114 R HA -0.018 4.322 4.340 0.000 0.000 0.238 114 R C 2.647 178.966 176.300 0.031 0.000 1.134 114 R CA 1.138 57.240 56.100 0.004 0.000 0.975 114 R CB -0.264 30.010 30.300 -0.042 0.000 0.865 114 R HN 0.287 nan 8.270 nan 0.000 0.447 115 R N 0.898 121.405 120.500 0.012 0.000 2.148 115 R HA -0.041 4.299 4.340 0.000 0.000 0.223 115 R C 1.966 178.251 176.300 -0.025 0.000 1.088 115 R CA 0.824 56.921 56.100 -0.005 0.000 0.985 115 R CB 0.030 30.321 30.300 -0.016 0.000 0.880 115 R HN 0.211 nan 8.270 nan 0.000 0.451 116 L N -0.567 120.654 121.223 -0.003 0.000 2.023 116 L HA -0.131 4.209 4.340 0.000 0.000 0.205 116 L C 2.271 179.124 176.870 -0.029 0.000 1.073 116 L CA 1.202 56.016 54.840 -0.043 0.000 0.745 116 L CB -0.772 41.288 42.059 0.003 0.000 0.900 116 L HN 0.176 nan 8.230 nan 0.000 0.435 117 F N 1.698 121.593 119.950 -0.092 0.000 2.115 117 F HA -0.307 4.220 4.527 0.000 0.000 0.300 117 F C 2.413 178.155 175.800 -0.096 0.000 1.092 117 F CA 1.683 59.634 58.000 -0.081 0.000 1.245 117 F CB -0.117 38.849 39.000 -0.056 0.000 0.995 117 F HN -0.065 nan 8.300 nan 0.000 0.481 118 K N 0.016 120.590 120.400 0.291 0.000 2.520 118 K HA -0.142 4.178 4.320 0.000 0.000 0.197 118 K C 0.787 177.357 176.600 -0.049 0.000 1.044 118 K CA 0.743 57.130 56.287 0.167 0.000 0.938 118 K CB -0.249 32.297 32.500 0.076 0.000 0.767 118 K HN 0.352 nan 8.250 nan 0.000 0.481 119 R N 0.921 121.287 120.500 -0.223 0.000 2.696 119 R HA 0.194 4.534 4.340 0.000 0.000 0.355 119 R C -0.346 175.725 176.300 -0.381 0.000 1.138 119 R CA -0.067 55.740 56.100 -0.489 0.000 1.059 119 R CB 0.391 30.162 30.300 -0.882 0.000 1.380 119 R HN 0.061 nan 8.270 nan 0.000 0.578 120 L N 0.930 121.980 121.223 -0.287 0.000 2.438 120 L HA 0.500 4.840 4.340 0.000 0.000 0.270 120 L C -1.644 175.134 176.870 -0.154 0.000 0.972 120 L CA -0.660 54.024 54.840 -0.259 0.000 0.831 120 L CB 2.084 43.876 42.059 -0.444 0.000 1.273 120 L HN -0.066 nan 8.230 nan 0.000 0.405 121 K N 4.552 124.982 120.400 0.050 0.000 2.521 121 K HA 0.466 4.786 4.320 0.000 0.000 0.248 121 K C -0.892 175.775 176.600 0.111 0.000 0.978 121 K CA -0.301 56.067 56.287 0.135 0.000 0.947 121 K CB 1.928 34.786 32.500 0.596 0.000 1.165 121 K HN 0.349 nan 8.250 nan 0.000 0.445 122 V N 4.692 124.547 119.914 -0.098 0.000 2.318 122 V HA 0.344 4.464 4.120 0.000 0.000 0.271 122 V C -0.661 175.363 176.094 -0.116 0.000 1.030 122 V CA -0.760 61.523 62.300 -0.029 0.000 0.844 122 V CB -0.510 31.291 31.823 -0.037 0.000 1.015 122 V HN 0.526 nan 8.190 nan 0.000 0.460 123 Y N 2.088 122.413 120.300 0.041 0.000 2.534 123 Y HA 0.730 5.280 4.550 0.000 0.000 0.329 123 Y C 0.537 176.452 175.900 0.024 0.000 1.154 123 Y CA -1.051 57.065 58.100 0.027 0.000 1.192 123 Y CB 1.599 40.062 38.460 0.005 0.000 1.275 123 Y HN 0.555 nan 8.280 nan 0.000 0.491 124 A N 0.748 123.679 122.820 0.184 0.000 2.412 124 A HA 0.663 4.983 4.320 0.000 0.000 0.334 124 A C 0.424 178.062 177.584 0.091 0.000 1.419 124 A CA 0.434 52.532 52.037 0.103 0.000 0.930 124 A CB -0.552 18.484 19.000 0.060 0.000 1.149 124 A HN 0.972 nan 8.150 nan 0.000 0.515 125 G N 2.220 111.067 108.800 0.078 0.000 2.683 125 G HA2 0.359 4.319 3.960 0.000 0.000 0.149 125 G HA3 0.359 4.319 3.960 0.000 0.000 0.149 125 G C -0.972 173.947 174.900 0.033 0.000 1.467 125 G CA 0.487 45.616 45.100 0.047 0.000 0.806 125 G HN 0.455 nan 8.290 nan 0.000 0.709 126 P HA -0.030 nan 4.420 nan 0.000 0.200 126 P C -0.440 176.880 177.300 0.033 0.000 1.007 126 P CA 1.798 64.926 63.100 0.047 0.000 0.916 126 P CB -0.420 31.305 31.700 0.040 0.000 0.696 127 D N -1.362 119.053 120.400 0.025 0.000 2.697 127 D HA -0.149 4.491 4.640 0.000 0.000 0.235 127 D C 0.264 176.481 176.300 -0.139 0.000 1.167 127 D CA 0.705 54.685 54.000 -0.033 0.000 0.656 127 D CB -2.060 38.704 40.800 -0.061 0.000 1.025 127 D HN 0.580 nan 8.370 nan 0.000 0.419 128 H N -0.461 118.472 119.070 -0.228 0.000 3.253 128 H HA 0.115 4.671 4.556 0.000 0.000 0.250 128 H C -1.400 173.631 175.328 -0.494 0.000 1.051 128 H CA -1.421 54.355 56.048 -0.453 0.000 1.458 128 H CB 0.444 30.084 29.762 -0.205 0.000 1.549 128 H HN 0.139 nan 8.280 nan 0.000 0.506 129 P HA -0.242 nan 4.420 nan 0.000 0.216 129 P C 0.131 177.110 177.300 -0.536 0.000 1.167 129 P CA 1.580 64.312 63.100 -0.614 0.000 0.914 129 P CB -0.285 31.104 31.700 -0.518 0.000 0.793 130 H N -0.128 118.694 119.070 -0.414 0.000 2.975 130 H HA 0.464 5.020 4.556 0.000 0.000 0.303 130 H C 0.042 175.126 175.328 -0.407 0.000 1.023 130 H CA -0.832 55.038 56.048 -0.296 0.000 1.473 130 H CB -0.294 29.394 29.762 -0.124 0.000 1.498 130 H HN 0.000 nan 8.280 nan 0.000 0.549 131 Q N 3.330 123.031 119.800 -0.166 0.000 2.456 131 Q HA 0.577 4.917 4.340 0.000 0.000 0.252 131 Q C -1.057 174.844 176.000 -0.164 0.000 1.042 131 Q CA -0.548 55.171 55.803 -0.139 0.000 0.766 131 Q CB 0.573 29.222 28.738 -0.148 0.000 1.196 131 Q HN 0.864 nan 8.270 nan 0.000 0.504 132 A N 4.192 126.855 122.820 -0.262 0.000 3.234 132 A HA 0.564 4.884 4.320 0.000 0.000 0.247 132 A C -0.303 177.059 177.584 -0.370 0.000 0.938 132 A CA 0.157 51.976 52.037 -0.363 0.000 1.039 132 A CB 0.022 18.674 19.000 -0.579 0.000 1.197 132 A HN 0.755 nan 8.150 nan 0.000 0.498 133 Q N -0.646 119.056 119.800 -0.164 0.000 0.283 133 Q HA -0.152 4.188 4.340 0.000 0.000 0.252 133 Q C -1.272 174.725 176.000 -0.004 0.000 1.091 133 Q CA 0.942 56.699 55.803 -0.077 0.000 0.247 133 Q CB -0.190 28.494 28.738 -0.091 0.000 5.610 133 Q HN 1.334 nan 8.270 nan 0.000 0.290 134 R N -2.140 118.381 120.500 0.035 0.000 2.397 134 R HA 0.254 4.594 4.340 0.000 0.000 0.162 134 R C -2.889 173.428 176.300 0.029 0.000 1.228 134 R CA -0.532 55.597 56.100 0.048 0.000 0.770 134 R CB -0.699 29.565 30.300 -0.060 0.000 1.357 134 R HN 0.261 nan 8.270 nan 0.000 0.473 135 P HA -0.124 nan 4.420 nan 0.000 0.196 135 P C -0.236 177.081 177.300 0.028 0.000 1.360 135 P CA 0.489 63.614 63.100 0.041 0.000 1.128 135 P CB 0.100 31.836 31.700 0.059 0.000 1.750 136 E N 2.241 122.445 120.200 0.006 0.000 2.696 136 E HA -0.114 4.236 4.350 0.000 0.000 0.270 136 E C 0.160 176.761 176.600 0.002 0.000 0.958 136 E CA 1.159 57.556 56.400 -0.005 0.000 0.964 136 E CB 0.416 30.107 29.700 -0.016 0.000 0.948 136 E HN 0.326 nan 8.360 nan 0.000 0.472 137 K N 2.176 122.575 120.400 -0.002 0.000 2.480 137 K HA 0.547 4.867 4.320 0.000 0.000 0.258 137 K C -0.852 175.742 176.600 -0.010 0.000 0.990 137 K CA -0.797 55.487 56.287 -0.005 0.000 0.857 137 K CB 1.436 33.931 32.500 -0.009 0.000 1.384 137 K HN 0.286 nan 8.250 nan 0.000 0.446 138 L N 1.385 122.601 121.223 -0.011 0.000 2.362 138 L HA 0.761 5.101 4.340 0.000 0.000 0.271 138 L C -0.096 176.764 176.870 -0.017 0.000 1.002 138 L CA -0.271 54.562 54.840 -0.012 0.000 0.818 138 L CB 1.849 43.903 42.059 -0.008 0.000 1.298 138 L HN 1.006 nan 8.230 nan 0.000 0.420 139 E N 0.000 120.190 120.200 -0.016 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440