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 2v47_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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 K N 1.937 122.175 120.400 -0.272 0.000 2.690 2 K HA 0.422 4.742 4.320 -0.000 0.000 0.243 2 K C -1.266 174.756 176.600 -0.964 0.000 0.982 2 K CA -0.262 55.710 56.287 -0.526 0.000 0.955 2 K CB 1.894 34.091 32.500 -0.505 0.000 1.185 2 K HN 0.556 nan 8.250 nan 0.000 0.467 3 T N 3.398 117.603 114.554 -0.581 0.000 3.598 3 T HA 0.096 4.446 4.350 -0.000 0.000 0.343 3 T C -0.107 174.426 174.700 -0.278 0.000 1.697 3 T CA -0.543 61.314 62.100 -0.405 0.000 1.247 3 T CB -0.552 68.217 68.868 -0.166 0.000 1.210 3 T HN 0.338 nan 8.240 nan 0.000 0.820 4 Y N 0.181 120.475 120.300 -0.009 0.000 3.403 4 Y HA 0.237 4.787 4.550 0.000 0.000 0.376 4 Y C 0.494 176.390 175.900 -0.005 0.000 0.958 4 Y CA -1.121 56.978 58.100 -0.003 0.000 1.975 4 Y CB -1.732 36.728 38.460 0.001 0.000 2.231 4 Y HN 0.168 nan 8.280 nan 0.000 0.414 5 V N 4.771 124.751 119.914 0.109 0.000 2.432 5 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 5 V C -1.111 175.016 176.094 0.055 0.000 1.043 5 V CA -1.500 60.844 62.300 0.073 0.000 0.925 5 V CB 1.128 32.969 31.823 0.030 0.000 0.985 5 V HN 0.381 nan 8.190 nan 0.000 0.466 6 P HA 0.609 nan 4.420 nan 0.000 0.321 6 P C -1.073 176.251 177.300 0.040 0.000 1.304 6 P CA -0.771 62.359 63.100 0.051 0.000 0.759 6 P CB 1.780 33.517 31.700 0.061 0.000 1.385 7 K N -1.621 118.804 120.400 0.041 0.000 2.495 7 K HA 0.213 4.533 4.320 -0.000 0.000 0.268 7 K C -0.432 176.194 176.600 0.045 0.000 1.008 7 K CA -0.821 55.488 56.287 0.037 0.000 0.882 7 K CB 1.345 33.862 32.500 0.029 0.000 1.443 7 K HN 0.302 nan 8.250 nan 0.000 0.447 8 Q N 1.732 121.559 119.800 0.045 0.000 3.388 8 Q HA -0.120 4.220 4.340 -0.000 0.000 0.342 8 Q C 0.345 176.379 176.000 0.057 0.000 1.230 8 Q CA 0.038 55.873 55.803 0.054 0.000 1.213 8 Q CB -0.925 27.842 28.738 0.048 0.000 1.143 8 Q HN 0.261 nan 8.270 nan 0.000 0.464 9 V N 1.114 121.068 119.914 0.066 0.000 4.308 9 V HA 0.187 4.307 4.120 -0.000 0.000 0.265 9 V C 0.347 176.488 176.094 0.077 0.000 0.981 9 V CA -0.145 62.194 62.300 0.065 0.000 0.740 9 V CB 0.644 32.508 31.823 0.067 0.000 1.144 9 V HN 0.551 nan 8.190 nan 0.000 0.363 10 E N -0.294 119.957 120.200 0.085 0.000 2.356 10 E HA 0.507 4.857 4.350 -0.000 0.000 0.275 10 E C -2.641 174.042 176.600 0.139 0.000 0.904 10 E CA -1.812 54.647 56.400 0.099 0.000 0.757 10 E CB 1.562 31.302 29.700 0.067 0.000 1.232 10 E HN 0.500 nan 8.360 nan 0.000 0.442 11 P HA 0.101 nan 4.420 nan 0.000 0.271 11 P C -0.512 176.951 177.300 0.270 0.000 1.233 11 P CA -0.010 63.257 63.100 0.278 0.000 0.795 11 P CB 0.622 32.477 31.700 0.258 0.000 0.936 12 R N -0.312 120.386 120.500 0.331 0.000 2.579 12 R HA 0.135 4.475 4.340 -0.000 0.000 0.386 12 R C -0.701 175.793 176.300 0.324 0.000 1.065 12 R CA -0.589 55.675 56.100 0.273 0.000 1.143 12 R CB -0.227 30.192 30.300 0.198 0.000 1.357 12 R HN 0.332 nan 8.270 nan 0.000 0.644 13 W N 1.225 122.567 121.300 0.071 0.000 2.571 13 W HA -0.131 4.529 4.660 -0.000 0.000 0.351 13 W C 0.825 177.362 176.519 0.029 0.000 1.106 13 W CA 0.280 57.671 57.345 0.077 0.000 1.158 13 W CB -0.380 29.076 29.460 -0.007 0.000 1.161 13 W HN -0.080 nan 8.180 nan 0.000 0.578 14 V N 3.961 124.001 119.914 0.210 0.000 4.523 14 V HA 0.437 4.557 4.120 -0.000 0.000 0.270 14 V C 0.244 176.394 176.094 0.092 0.000 1.181 14 V CA -0.880 61.486 62.300 0.110 0.000 0.737 14 V CB 0.557 32.405 31.823 0.043 0.000 1.207 14 V HN 0.399 nan 8.190 nan 0.000 0.389 15 L N 1.793 123.042 121.223 0.044 0.000 3.688 15 L HA 0.479 4.819 4.340 -0.000 0.000 0.258 15 L C -1.848 175.036 176.870 0.023 0.000 0.993 15 L CA 0.016 54.872 54.840 0.026 0.000 1.283 15 L CB 1.040 43.078 42.059 -0.034 0.000 1.960 15 L HN 0.733 nan 8.230 nan 0.000 0.652 16 I N 4.218 124.807 120.570 0.033 0.000 2.500 16 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 16 I C -0.896 175.244 176.117 0.039 0.000 1.063 16 I CA -0.022 61.291 61.300 0.023 0.000 1.062 16 I CB 1.820 39.819 38.000 -0.001 0.000 1.223 16 I HN 0.654 nan 8.210 nan 0.000 0.435 17 D N 5.289 125.716 120.400 0.045 0.000 2.535 17 D HA 0.287 4.927 4.640 -0.000 0.000 0.229 17 D C 1.056 177.379 176.300 0.038 0.000 1.238 17 D CA 0.169 54.202 54.000 0.055 0.000 0.824 17 D CB 0.918 41.765 40.800 0.079 0.000 1.045 17 D HN 0.563 nan 8.370 nan 0.000 0.500 18 A N 1.080 123.915 122.820 0.024 0.000 2.150 18 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 18 A C 1.581 179.175 177.584 0.016 0.000 1.356 18 A CA 0.496 52.544 52.037 0.017 0.000 1.145 18 A CB -0.761 18.245 19.000 0.009 0.000 0.826 18 A HN 0.304 nan 8.150 nan 0.000 0.524 19 E N -0.743 119.470 120.200 0.023 0.000 2.339 19 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 19 E C 1.404 178.015 176.600 0.019 0.000 1.015 19 E CA 1.351 57.764 56.400 0.022 0.000 0.841 19 E CB -1.180 28.539 29.700 0.031 0.000 0.754 19 E HN 0.365 nan 8.360 nan 0.000 0.508 20 G N 0.080 108.891 108.800 0.018 0.000 2.708 20 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.210 20 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.210 20 G C 0.227 175.134 174.900 0.012 0.000 1.141 20 G CA 0.027 45.137 45.100 0.016 0.000 0.788 20 G HN 0.200 nan 8.290 nan 0.000 0.531 21 K N 0.273 120.680 120.400 0.011 0.000 2.123 21 K HA 0.353 4.673 4.320 -0.000 0.000 0.248 21 K C -0.177 176.428 176.600 0.008 0.000 0.969 21 K CA -0.541 55.750 56.287 0.007 0.000 0.882 21 K CB 1.140 33.642 32.500 0.003 0.000 1.080 21 K HN -0.096 nan 8.250 nan 0.000 0.441 22 T N 3.352 117.910 114.554 0.007 0.000 2.778 22 T HA 0.009 4.359 4.350 -0.000 0.000 0.282 22 T C 0.711 175.416 174.700 0.009 0.000 0.983 22 T CA -0.103 62.003 62.100 0.009 0.000 1.193 22 T CB -0.545 68.327 68.868 0.007 0.000 0.938 22 T HN 0.394 nan 8.240 nan 0.000 0.523 23 L N 2.030 123.262 121.223 0.015 0.000 2.461 23 L HA 0.515 4.855 4.340 -0.000 0.000 0.259 23 L C 1.539 178.416 176.870 0.011 0.000 1.248 23 L CA -0.082 54.767 54.840 0.015 0.000 0.823 23 L CB -0.675 41.402 42.059 0.030 0.000 1.111 23 L HN 0.738 nan 8.230 nan 0.000 0.516 24 G N -0.089 108.716 108.800 0.008 0.000 5.266 24 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.262 24 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.262 24 G C 1.291 176.186 174.900 -0.008 0.000 1.359 24 G CA 0.644 45.745 45.100 0.002 0.000 0.955 24 G HN 0.780 nan 8.290 nan 0.000 0.754 25 R N 0.377 120.873 120.500 -0.005 0.000 2.127 25 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 25 R C 2.697 178.988 176.300 -0.016 0.000 1.134 25 R CA 1.832 57.926 56.100 -0.010 0.000 0.975 25 R CB -0.309 29.987 30.300 -0.006 0.000 0.865 25 R HN 0.572 nan 8.270 nan 0.000 0.447 26 L N -0.105 121.111 121.223 -0.013 0.000 2.071 26 L HA 0.098 4.438 4.340 -0.000 0.000 0.201 26 L C 2.252 179.104 176.870 -0.030 0.000 1.076 26 L CA 1.933 56.762 54.840 -0.018 0.000 0.755 26 L CB -0.906 41.147 42.059 -0.010 0.000 0.915 26 L HN 0.027 nan 8.230 nan 0.000 0.445 27 A N -0.423 122.383 122.820 -0.024 0.000 1.909 27 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 27 A C 2.235 179.792 177.584 -0.046 0.000 1.223 27 A CA 3.168 55.185 52.037 -0.033 0.000 0.658 27 A CB -1.703 17.289 19.000 -0.014 0.000 0.831 27 A HN 0.620 nan 8.150 nan 0.000 0.462 28 T N -0.440 114.091 114.554 -0.038 0.000 2.464 28 T HA -0.324 4.026 4.350 -0.000 0.000 0.245 28 T C 1.919 176.578 174.700 -0.069 0.000 1.298 28 T CA 2.290 64.361 62.100 -0.047 0.000 1.152 28 T CB -0.396 68.449 68.868 -0.039 0.000 0.854 28 T HN 0.602 nan 8.240 nan 0.000 0.428 29 K N 0.271 120.628 120.400 -0.072 0.000 2.044 29 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 29 K C 2.214 178.741 176.600 -0.122 0.000 1.049 29 K CA 1.599 57.826 56.287 -0.099 0.000 0.927 29 K CB -0.476 31.972 32.500 -0.088 0.000 0.713 29 K HN 0.445 nan 8.250 nan 0.000 0.443 30 I N 0.577 121.085 120.570 -0.102 0.000 2.761 30 I HA -0.291 3.879 4.170 -0.000 0.000 0.266 30 I C 2.105 178.142 176.117 -0.135 0.000 1.239 30 I CA 0.758 61.988 61.300 -0.117 0.000 1.451 30 I CB -0.473 37.467 38.000 -0.100 0.000 1.096 30 I HN 0.201 nan 8.210 nan 0.000 0.465 31 A N 0.765 123.512 122.820 -0.121 0.000 1.941 31 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 31 A C 2.313 179.808 177.584 -0.147 0.000 1.368 31 A CA 1.148 53.115 52.037 -0.116 0.000 0.651 31 A CB -0.960 17.992 19.000 -0.080 0.000 1.064 31 A HN 0.261 nan 8.150 nan 0.000 0.492 32 T N 1.235 115.698 114.554 -0.151 0.000 2.653 32 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 32 T C 1.745 176.308 174.700 -0.228 0.000 1.037 32 T CA 2.086 64.075 62.100 -0.185 0.000 1.159 32 T CB -0.538 68.228 68.868 -0.169 0.000 0.859 32 T HN 0.289 nan 8.240 nan 0.000 0.449 33 L N -0.006 121.052 121.223 -0.275 0.000 2.179 33 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 33 L C 2.501 179.246 176.870 -0.208 0.000 1.096 33 L CA 0.303 54.930 54.840 -0.356 0.000 0.779 33 L CB -0.415 41.415 42.059 -0.382 0.000 0.922 33 L HN 0.203 nan 8.230 nan 0.000 0.443 34 L N 0.839 121.946 121.223 -0.193 0.000 2.079 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 34 L C 1.859 178.622 176.870 -0.179 0.000 1.081 34 L CA 1.567 56.286 54.840 -0.202 0.000 0.752 34 L CB -0.602 41.340 42.059 -0.195 0.000 0.896 34 L HN 0.411 nan 8.230 nan 0.000 0.433 35 R N -1.063 119.342 120.500 -0.157 0.000 2.730 35 R HA 0.481 4.821 4.340 -0.000 0.000 0.228 35 R C 0.100 176.304 176.300 -0.159 0.000 1.312 35 R CA -0.237 55.775 56.100 -0.146 0.000 1.093 35 R CB 0.154 30.351 30.300 -0.173 0.000 1.583 35 R HN 0.048 nan 8.270 nan 0.000 0.535 36 G N 0.425 109.065 108.800 -0.268 0.000 2.404 36 G HA2 0.341 4.301 3.960 -0.000 0.000 0.316 36 G HA3 0.341 4.301 3.960 -0.000 0.000 0.316 36 G C -0.286 174.116 174.900 -0.829 0.000 1.074 36 G CA -0.485 44.443 45.100 -0.288 0.000 0.989 36 G HN 0.582 nan 8.290 nan 0.000 0.430 37 K N 0.677 120.835 120.400 -0.403 0.000 2.603 37 K HA 0.081 4.401 4.320 -0.000 0.000 0.216 37 K C 1.558 178.058 176.600 -0.167 0.000 1.562 37 K CA 0.173 56.141 56.287 -0.530 0.000 1.012 37 K CB 0.205 32.442 32.500 -0.439 0.000 1.280 37 K HN 0.610 nan 8.250 nan 0.000 0.620 38 H N -0.670 118.267 119.070 -0.221 0.000 2.368 38 H HA 0.222 4.778 4.556 0.000 0.000 0.311 38 H C 0.404 175.689 175.328 -0.071 0.000 1.042 38 H CA 0.093 56.068 56.048 -0.121 0.000 1.377 38 H CB -0.615 29.092 29.762 -0.092 0.000 1.473 38 H HN -0.116 nan 8.280 nan 0.000 0.593 39 R N 4.578 124.563 120.500 -0.858 0.000 2.345 39 R HA 0.091 4.431 4.340 -0.000 0.000 0.331 39 R C -2.367 173.800 176.300 -0.222 0.000 1.067 39 R CA -1.582 54.224 56.100 -0.489 0.000 0.962 39 R CB -0.421 29.528 30.300 -0.586 0.000 0.987 39 R HN 0.198 nan 8.270 nan 0.000 0.451 40 P HA 0.055 nan 4.420 nan 0.000 0.254 40 P C -1.077 176.250 177.300 0.044 0.000 1.467 40 P CA 0.237 63.340 63.100 0.005 0.000 1.281 40 P CB 0.307 32.011 31.700 0.006 0.000 1.754 41 D N 0.173 120.631 120.400 0.097 0.000 2.267 41 D HA 0.013 4.653 4.640 -0.000 0.000 0.297 41 D C 0.301 176.721 176.300 0.200 0.000 1.087 41 D CA -0.255 53.812 54.000 0.112 0.000 0.864 41 D CB -0.681 40.171 40.800 0.086 0.000 1.557 41 D HN 0.372 nan 8.370 nan 0.000 0.523 42 W N 2.623 123.903 121.300 -0.034 0.000 2.499 42 W HA -0.226 4.434 4.660 -0.000 0.000 0.327 42 W C -0.788 175.722 176.519 -0.015 0.000 0.769 42 W CA 0.899 58.229 57.345 -0.025 0.000 0.781 42 W CB 0.247 29.687 29.460 -0.033 0.000 0.973 42 W HN -0.094 nan 8.180 nan 0.000 0.527 43 T N 7.292 121.716 114.554 -0.216 0.000 3.954 43 T HA 0.063 4.413 4.350 -0.000 0.000 0.226 43 T C -1.260 173.013 174.700 -0.712 0.000 1.049 43 T CA -0.565 61.273 62.100 -0.437 0.000 1.481 43 T CB 0.640 69.432 68.868 -0.127 0.000 0.853 43 T HN 0.272 nan 8.240 nan 0.000 0.632 44 P HA -0.354 nan 4.420 nan 0.000 0.227 44 P C 1.047 178.116 177.300 -0.384 0.000 0.926 44 P CA 2.153 64.553 63.100 -1.167 0.000 1.077 44 P CB -0.315 30.895 31.700 -0.818 0.000 0.699 45 N N -0.918 117.609 118.700 -0.288 0.000 2.735 45 N HA -0.004 4.736 4.740 -0.000 0.000 0.200 45 N C 1.010 176.472 175.510 -0.080 0.000 1.383 45 N CA 0.310 53.279 53.050 -0.135 0.000 0.939 45 N CB -0.728 37.689 38.487 -0.115 0.000 1.074 45 N HN 0.227 nan 8.380 nan 0.000 0.449 46 V N -0.924 118.945 119.914 -0.075 0.000 4.182 46 V HA 0.663 4.783 4.120 -0.000 0.000 0.169 46 V C 0.588 176.716 176.094 0.057 0.000 1.250 46 V CA 0.804 63.108 62.300 0.007 0.000 1.451 46 V CB 0.470 32.317 31.823 0.041 0.000 1.621 46 V HN 0.402 nan 8.190 nan 0.000 0.423 47 A N -0.399 122.490 122.820 0.115 0.000 2.386 47 A HA 0.214 4.534 4.320 -0.000 0.000 0.221 47 A C -0.074 177.579 177.584 0.114 0.000 2.888 47 A CA 0.268 52.368 52.037 0.104 0.000 1.612 47 A CB -1.594 17.446 19.000 0.067 0.000 0.163 47 A HN 0.994 nan 8.150 nan 0.000 0.584 48 M N -0.026 119.674 119.600 0.167 0.000 2.235 48 M HA 0.781 5.261 4.480 -0.000 0.000 0.351 48 M C 0.383 176.756 176.300 0.120 0.000 1.178 48 M CA -0.607 54.783 55.300 0.150 0.000 1.143 48 M CB 0.746 33.443 32.600 0.161 0.000 1.530 48 M HN 1.570 nan 8.290 nan 0.000 0.461 49 G N 0.855 109.708 108.800 0.087 0.000 2.378 49 G HA2 0.356 4.316 3.960 -0.000 0.000 0.302 49 G HA3 0.356 4.316 3.960 -0.000 0.000 0.302 49 G C -1.979 172.956 174.900 0.058 0.000 1.669 49 G CA -1.132 43.999 45.100 0.053 0.000 0.920 49 G HN 0.733 nan 8.290 nan 0.000 0.697 50 D N 0.380 120.843 120.400 0.105 0.000 2.423 50 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 50 D C 0.821 177.094 176.300 -0.044 0.000 1.142 50 D CA -0.132 53.931 54.000 0.106 0.000 0.884 50 D CB 0.618 41.480 40.800 0.104 0.000 1.199 50 D HN 0.170 nan 8.370 nan 0.000 0.438 51 F N 0.551 120.281 119.950 -0.368 0.000 2.802 51 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 51 F C 0.702 176.225 175.800 -0.462 0.000 1.168 51 F CA -0.122 57.468 58.000 -0.684 0.000 1.433 51 F CB -0.274 37.636 39.000 -1.816 0.000 1.115 51 F HN 0.041 nan 8.300 nan 0.000 0.582 52 V N 1.425 121.276 119.914 -0.105 0.000 3.383 52 V HA -0.262 3.858 4.120 -0.000 0.000 0.276 52 V C 0.040 176.107 176.094 -0.045 0.000 1.512 52 V CA 0.202 62.462 62.300 -0.066 0.000 1.498 52 V CB -1.138 30.612 31.823 -0.121 0.000 0.827 52 V HN -0.063 nan 8.190 nan 0.000 0.372 53 V N 6.943 126.897 119.914 0.067 0.000 2.257 53 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 53 V C 0.198 176.365 176.094 0.122 0.000 1.040 53 V CA -0.512 61.873 62.300 0.143 0.000 0.813 53 V CB 1.376 33.403 31.823 0.341 0.000 1.065 53 V HN 0.606 nan 8.190 nan 0.000 0.457 54 V N 5.454 125.398 119.914 0.050 0.000 2.715 54 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 54 V C 0.271 176.448 176.094 0.138 0.000 1.054 54 V CA 0.217 62.550 62.300 0.055 0.000 1.077 54 V CB 1.773 33.592 31.823 -0.006 0.000 0.972 54 V HN 0.595 nan 8.190 nan 0.000 0.484 55 V N 3.578 123.587 119.914 0.160 0.000 3.102 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 55 V C 0.149 176.333 176.094 0.150 0.000 1.135 55 V CA -1.153 61.285 62.300 0.231 0.000 1.022 55 V CB 1.765 33.766 31.823 0.295 0.000 1.056 55 V HN 1.018 nan 8.190 nan 0.000 0.436 56 N N 0.573 119.363 118.700 0.151 0.000 2.527 56 N HA -0.188 4.552 4.740 -0.000 0.000 0.293 56 N C 0.318 175.873 175.510 0.075 0.000 1.283 56 N CA 0.342 53.452 53.050 0.099 0.000 0.702 56 N CB -0.104 38.430 38.487 0.079 0.000 0.937 56 N HN 1.022 nan 8.380 nan 0.000 0.536 57 A N 3.445 126.307 122.820 0.070 0.000 3.364 57 A HA 0.255 4.575 4.320 -0.000 0.000 0.157 57 A C 0.432 178.041 177.584 0.042 0.000 1.964 57 A CA 1.088 53.154 52.037 0.048 0.000 1.162 57 A CB -0.231 18.794 19.000 0.042 0.000 1.836 57 A HN 0.899 nan 8.150 nan 0.000 0.802 58 D N -2.499 117.923 120.400 0.036 0.000 8.697 58 D HA -0.279 4.361 4.640 -0.000 0.000 0.339 58 D C -0.116 176.199 176.300 0.025 0.000 2.794 58 D CA 1.173 55.190 54.000 0.029 0.000 1.910 58 D CB -0.328 40.490 40.800 0.030 0.000 1.141 58 D HN 0.707 nan 8.370 nan 0.000 1.173 59 K N -1.932 118.479 120.400 0.019 0.000 3.599 59 K HA -0.262 4.058 4.320 -0.000 0.000 0.317 59 K C 0.812 177.422 176.600 0.018 0.000 0.781 59 K CA 1.627 57.924 56.287 0.017 0.000 1.375 59 K CB -2.161 30.351 32.500 0.019 0.000 1.412 59 K HN 0.722 nan 8.250 nan 0.000 0.455 60 I N 3.927 124.510 120.570 0.022 0.000 3.398 60 I HA -0.236 3.934 4.170 -0.000 0.000 0.341 60 I C 0.992 177.122 176.117 0.021 0.000 1.242 60 I CA 0.474 61.788 61.300 0.022 0.000 1.442 60 I CB -0.105 37.911 38.000 0.027 0.000 1.342 60 I HN 0.071 nan 8.210 nan 0.000 0.488 61 R N 4.682 125.193 120.500 0.018 0.000 2.545 61 R HA -0.090 4.250 4.340 -0.000 0.000 0.269 61 R C 0.750 177.062 176.300 0.020 0.000 0.970 61 R CA 0.183 56.293 56.100 0.016 0.000 1.096 61 R CB 0.256 30.564 30.300 0.013 0.000 0.889 61 R HN 0.609 nan 8.270 nan 0.000 0.422 62 V N 0.505 120.431 119.914 0.019 0.000 3.356 62 V HA -0.039 4.081 4.120 -0.000 0.000 0.274 62 V C 0.811 176.918 176.094 0.021 0.000 1.631 62 V CA 1.099 63.414 62.300 0.024 0.000 1.025 62 V CB 0.248 32.087 31.823 0.026 0.000 0.840 62 V HN 1.107 nan 8.190 nan 0.000 0.419 63 T N -0.607 113.956 114.554 0.015 0.000 0.541 63 T HA -0.235 4.115 4.350 -0.000 0.000 0.774 63 T C 1.279 175.987 174.700 0.013 0.000 0.992 63 T CA 1.831 63.939 62.100 0.012 0.000 4.077 63 T CB -1.385 67.490 68.868 0.011 0.000 2.303 63 T HN 1.940 nan 8.240 nan 0.000 0.398 64 G N 1.472 110.278 108.800 0.011 0.000 3.451 64 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.371 64 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.371 64 G C 0.191 175.098 174.900 0.011 0.000 0.895 64 G CA 1.634 46.740 45.100 0.010 0.000 0.744 64 G HN 0.978 nan 8.290 nan 0.000 1.227 65 K N 0.590 120.998 120.400 0.014 0.000 3.098 65 K HA 0.213 4.533 4.320 -0.000 0.000 0.170 65 K C -0.324 176.289 176.600 0.020 0.000 1.106 65 K CA -0.492 55.803 56.287 0.014 0.000 0.864 65 K CB 1.357 33.863 32.500 0.011 0.000 1.047 65 K HN 0.207 nan 8.250 nan 0.000 0.609 66 K N 1.744 122.160 120.400 0.025 0.000 3.216 66 K HA 0.274 4.594 4.320 -0.000 0.000 0.277 66 K C -0.044 176.572 176.600 0.027 0.000 1.246 66 K CA -0.001 56.309 56.287 0.038 0.000 1.227 66 K CB -0.389 32.141 32.500 0.050 0.000 1.487 66 K HN 0.354 nan 8.250 nan 0.000 0.341 67 L N -0.342 120.892 121.223 0.018 0.000 2.482 67 L HA 0.254 4.594 4.340 -0.000 0.000 0.269 67 L C 0.476 177.351 176.870 0.008 0.000 0.967 67 L CA -0.595 54.248 54.840 0.006 0.000 0.851 67 L CB 1.702 43.763 42.059 0.002 0.000 1.242 67 L HN 0.269 nan 8.230 nan 0.000 0.404 68 E N 0.314 120.517 120.200 0.005 0.000 3.562 68 E HA -0.300 4.050 4.350 -0.000 0.000 0.298 68 E C 0.791 177.401 176.600 0.018 0.000 0.830 68 E CA 1.474 57.878 56.400 0.007 0.000 1.013 68 E CB -0.437 29.264 29.700 0.002 0.000 1.510 68 E HN 0.774 nan 8.360 nan 0.000 0.463 69 Q N -0.028 119.787 119.800 0.026 0.000 2.462 69 Q HA 0.072 4.412 4.340 -0.000 0.000 0.224 69 Q C 0.848 176.877 176.000 0.049 0.000 0.911 69 Q CA 0.315 56.136 55.803 0.029 0.000 0.925 69 Q CB 0.313 29.065 28.738 0.023 0.000 1.063 69 Q HN -0.033 nan 8.270 nan 0.000 0.572 70 K N 1.663 122.106 120.400 0.071 0.000 2.312 70 K HA 0.191 4.511 4.320 -0.000 0.000 0.287 70 K C -0.865 175.848 176.600 0.190 0.000 1.062 70 K CA 0.137 56.501 56.287 0.127 0.000 0.934 70 K CB 0.286 32.885 32.500 0.165 0.000 1.027 70 K HN -0.128 nan 8.250 nan 0.000 0.478 71 I N 5.009 125.695 120.570 0.193 0.000 2.646 71 I HA 0.275 4.445 4.170 -0.000 0.000 0.299 71 I C -0.948 175.357 176.117 0.313 0.000 1.036 71 I CA -0.937 60.507 61.300 0.239 0.000 1.074 71 I CB 1.390 39.452 38.000 0.103 0.000 1.258 71 I HN 0.514 nan 8.210 nan 0.000 0.430 72 Y N 3.544 123.832 120.300 -0.021 0.000 2.345 72 Y HA 0.332 4.882 4.550 -0.000 0.000 0.331 72 Y C 1.508 177.392 175.900 -0.026 0.000 0.959 72 Y CA -0.754 57.325 58.100 -0.035 0.000 1.204 72 Y CB 1.569 40.001 38.460 -0.046 0.000 1.135 72 Y HN 0.548 nan 8.280 nan 0.000 0.477 73 T N 1.948 116.527 114.554 0.043 0.000 2.732 73 T HA -0.119 4.231 4.350 -0.000 0.000 0.261 73 T C 1.578 176.303 174.700 0.042 0.000 1.040 73 T CA 1.080 63.196 62.100 0.027 0.000 1.145 73 T CB -0.025 68.829 68.868 -0.024 0.000 0.866 73 T HN 0.570 nan 8.240 nan 0.000 0.427 74 R N -0.465 120.005 120.500 -0.050 0.000 3.988 74 R HA -0.208 4.132 4.340 -0.000 0.000 0.317 74 R C -0.457 175.618 176.300 -0.375 0.000 0.848 74 R CA 1.923 57.904 56.100 -0.198 0.000 1.682 74 R CB -1.539 28.703 30.300 -0.098 0.000 2.014 74 R HN 0.511 nan 8.270 nan 0.000 0.478 75 Y N -1.356 118.928 120.300 -0.026 0.000 2.477 75 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 75 Y C 0.014 175.907 175.900 -0.012 0.000 0.981 75 Y CA -0.641 57.451 58.100 -0.015 0.000 1.033 75 Y CB 2.324 40.778 38.460 -0.010 0.000 1.245 75 Y HN -0.059 nan 8.280 nan 0.000 0.455 76 S N 1.564 117.355 115.700 0.151 0.000 2.399 76 S HA 0.385 4.855 4.470 -0.000 0.000 0.215 76 S C 0.918 175.591 174.600 0.121 0.000 1.456 76 S CA 0.007 58.263 58.200 0.092 0.000 1.199 76 S CB -0.211 63.025 63.200 0.059 0.000 1.063 76 S HN 1.019 nan 8.310 nan 0.000 0.476 77 G N 3.134 111.970 108.800 0.061 0.000 2.777 77 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 77 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 77 G C 0.648 175.622 174.900 0.123 0.000 1.295 77 G CA 2.258 47.350 45.100 -0.013 0.000 0.800 77 G HN 1.480 nan 8.290 nan 0.000 0.637 78 Y N -3.630 116.689 120.300 0.031 0.000 2.959 78 Y HA 0.033 4.583 4.550 -0.000 0.000 0.349 78 Y C -0.256 175.652 175.900 0.014 0.000 0.895 78 Y CA 0.338 58.451 58.100 0.021 0.000 0.865 78 Y CB -1.244 37.228 38.460 0.020 0.000 1.320 78 Y HN 0.345 nan 8.280 nan 0.000 0.513 79 P HA 0.422 nan 4.420 nan 0.000 0.215 79 P C 1.288 178.553 177.300 -0.058 0.000 1.157 79 P CA 2.272 65.325 63.100 -0.078 0.000 0.856 79 P CB 0.134 31.686 31.700 -0.246 0.000 0.786 80 G N -1.426 107.308 108.800 -0.110 0.000 3.755 80 G HA2 0.203 4.163 3.960 -0.000 0.000 0.180 80 G HA3 0.203 4.163 3.960 -0.000 0.000 0.180 80 G C 0.486 175.348 174.900 -0.062 0.000 1.374 80 G CA 0.296 45.360 45.100 -0.060 0.000 0.860 80 G HN 0.592 nan 8.290 nan 0.000 0.743 81 G N 0.890 109.632 108.800 -0.096 0.000 2.353 81 G HA2 0.536 4.496 3.960 -0.000 0.000 0.284 81 G HA3 0.536 4.496 3.960 -0.000 0.000 0.284 81 G C 0.685 175.555 174.900 -0.050 0.000 1.172 81 G CA -0.146 44.912 45.100 -0.071 0.000 0.854 81 G HN 0.633 nan 8.290 nan 0.000 0.485 82 L N -0.387 120.828 121.223 -0.013 0.000 2.638 82 L HA 0.460 4.800 4.340 -0.000 0.000 0.232 82 L C 0.744 177.644 176.870 0.049 0.000 1.099 82 L CA -1.065 53.790 54.840 0.024 0.000 0.883 82 L CB -1.091 40.981 42.059 0.022 0.000 1.136 82 L HN 0.553 nan 8.230 nan 0.000 0.492 83 K N 1.709 122.119 120.400 0.017 0.000 6.012 83 K HA -0.174 4.146 4.320 -0.000 0.000 0.567 83 K C -0.498 176.132 176.600 0.050 0.000 1.451 83 K CA 0.847 57.145 56.287 0.018 0.000 1.465 83 K CB -0.930 31.569 32.500 -0.002 0.000 1.828 83 K HN 0.448 nan 8.250 nan 0.000 0.335 84 K N 2.549 122.970 120.400 0.035 0.000 2.144 84 K HA 0.462 4.782 4.320 -0.000 0.000 0.270 84 K C 0.184 176.812 176.600 0.047 0.000 1.005 84 K CA -0.690 55.627 56.287 0.051 0.000 0.932 84 K CB 0.881 33.402 32.500 0.035 0.000 1.021 84 K HN 0.235 nan 8.250 nan 0.000 0.462 85 I N 4.158 124.776 120.570 0.080 0.000 2.512 85 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 85 I C -2.446 173.674 176.117 0.005 0.000 1.069 85 I CA -2.922 58.391 61.300 0.021 0.000 1.056 85 I CB 1.688 39.678 38.000 -0.016 0.000 1.229 85 I HN 0.408 nan 8.210 nan 0.000 0.429 86 P HA 0.124 nan 4.420 nan 0.000 0.279 86 P C 0.899 178.117 177.300 -0.137 0.000 1.239 86 P CA -0.476 62.601 63.100 -0.039 0.000 0.789 86 P CB 1.872 33.555 31.700 -0.028 0.000 0.933 87 L N 3.651 124.812 121.223 -0.104 0.000 1.971 87 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 87 L C 2.140 178.933 176.870 -0.128 0.000 1.072 87 L CA 2.303 57.051 54.840 -0.153 0.000 0.758 87 L CB -1.320 40.728 42.059 -0.019 0.000 0.889 87 L HN 0.483 nan 8.230 nan 0.000 0.433 88 E N -0.492 119.666 120.200 -0.070 0.000 2.072 88 E HA -0.328 4.022 4.350 -0.000 0.000 0.218 88 E C 2.171 178.721 176.600 -0.084 0.000 1.051 88 E CA 1.830 58.195 56.400 -0.058 0.000 0.880 88 E CB -0.311 29.366 29.700 -0.039 0.000 0.783 88 E HN 0.259 nan 8.360 nan 0.000 0.473 89 K N 0.517 120.861 120.400 -0.093 0.000 2.089 89 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 89 K C 2.092 178.597 176.600 -0.159 0.000 1.048 89 K CA 1.289 57.511 56.287 -0.109 0.000 0.926 89 K CB -0.269 32.170 32.500 -0.102 0.000 0.714 89 K HN 0.153 nan 8.250 nan 0.000 0.448 90 M N 0.761 120.235 119.600 -0.209 0.000 2.082 90 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 90 M C 2.252 178.439 176.300 -0.188 0.000 1.069 90 M CA 1.454 56.599 55.300 -0.257 0.000 1.102 90 M CB -0.843 31.524 32.600 -0.388 0.000 1.336 90 M HN 0.114 nan 8.290 nan 0.000 0.404 91 L N -0.589 120.557 121.223 -0.128 0.000 1.955 91 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 91 L C 2.681 179.512 176.870 -0.066 0.000 1.072 91 L CA 1.514 56.312 54.840 -0.070 0.000 0.755 91 L CB -1.337 40.697 42.059 -0.043 0.000 0.888 91 L HN 0.273 nan 8.230 nan 0.000 0.432 92 A N -1.222 121.557 122.820 -0.068 0.000 1.997 92 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 92 A C 1.904 179.443 177.584 -0.075 0.000 1.172 92 A CA 2.231 54.238 52.037 -0.049 0.000 0.645 92 A CB -0.822 18.149 19.000 -0.048 0.000 0.813 92 A HN 0.395 nan 8.150 nan 0.000 0.454 93 T N 1.200 115.630 114.554 -0.207 0.000 3.471 93 T HA 0.401 4.751 4.350 -0.000 0.000 0.355 93 T C -0.625 173.531 174.700 -0.908 0.000 1.775 93 T CA -0.223 61.563 62.100 -0.523 0.000 1.305 93 T CB -1.193 67.368 68.868 -0.511 0.000 1.171 93 T HN 0.616 nan 8.240 nan 0.000 0.776 94 H N 1.274 120.347 119.070 0.005 0.000 3.299 94 H HA -0.088 4.468 4.556 -0.000 0.000 0.284 94 H C -2.658 172.679 175.328 0.014 0.000 0.780 94 H CA 0.241 56.299 56.048 0.017 0.000 0.870 94 H CB -1.036 28.743 29.762 0.029 0.000 1.479 94 H HN 0.405 nan 8.280 nan 0.000 0.308 95 P HA -0.143 nan 4.420 nan 0.000 0.221 95 P C 1.496 178.830 177.300 0.056 0.000 1.155 95 P CA 1.420 64.537 63.100 0.029 0.000 0.812 95 P CB 0.376 32.090 31.700 0.023 0.000 0.801 96 E N 2.285 122.529 120.200 0.072 0.000 2.136 96 E HA -0.267 4.083 4.350 -0.000 0.000 0.208 96 E C 1.881 178.513 176.600 0.053 0.000 1.035 96 E CA 1.430 57.857 56.400 0.045 0.000 0.838 96 E CB -1.358 28.355 29.700 0.023 0.000 0.748 96 E HN 0.249 nan 8.360 nan 0.000 0.459 97 R N 0.719 121.281 120.500 0.103 0.000 2.159 97 R HA -0.210 4.130 4.340 -0.000 0.000 0.252 97 R C 2.705 179.126 176.300 0.201 0.000 1.144 97 R CA 2.200 58.403 56.100 0.171 0.000 0.961 97 R CB -1.162 29.333 30.300 0.325 0.000 0.877 97 R HN 0.146 nan 8.270 nan 0.000 0.444 98 V N 1.703 121.721 119.914 0.172 0.000 2.225 98 V HA -0.370 3.750 4.120 -0.000 0.000 0.252 98 V C 2.523 178.717 176.094 0.166 0.000 1.055 98 V CA 2.249 64.666 62.300 0.196 0.000 1.032 98 V CB -0.721 31.169 31.823 0.112 0.000 0.655 98 V HN 0.332 nan 8.190 nan 0.000 0.458 99 L N -0.502 120.769 121.223 0.081 0.000 1.978 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 99 L C 2.666 179.552 176.870 0.027 0.000 1.075 99 L CA 2.524 57.382 54.840 0.031 0.000 0.767 99 L CB -1.259 40.787 42.059 -0.022 0.000 0.890 99 L HN 0.572 nan 8.230 nan 0.000 0.434 100 E N -0.629 119.566 120.200 -0.010 0.000 2.045 100 E HA -0.280 4.070 4.350 -0.000 0.000 0.212 100 E C 1.767 178.473 176.600 0.176 0.000 1.039 100 E CA 1.622 58.018 56.400 -0.007 0.000 0.860 100 E CB -0.408 29.258 29.700 -0.057 0.000 0.776 100 E HN 0.569 nan 8.360 nan 0.000 0.467 101 H N -0.871 118.343 119.070 0.241 0.000 2.566 101 H HA 0.153 4.709 4.556 0.000 0.000 0.277 101 H C 0.712 176.111 175.328 0.118 0.000 1.046 101 H CA 0.892 57.047 56.048 0.179 0.000 1.172 101 H CB 0.143 30.030 29.762 0.207 0.000 1.319 101 H HN 0.175 nan 8.280 nan 0.000 0.621 102 A N -0.249 122.692 122.820 0.201 0.000 2.571 102 A HA 0.322 4.642 4.320 -0.000 0.000 0.274 102 A C 1.448 179.082 177.584 0.082 0.000 1.196 102 A CA -0.086 52.020 52.037 0.115 0.000 0.957 102 A CB 0.590 19.655 19.000 0.108 0.000 1.150 102 A HN 0.175 nan 8.150 nan 0.000 0.539 103 V N -1.136 118.854 119.914 0.127 0.000 3.350 103 V HA 0.063 4.183 4.120 -0.000 0.000 0.246 103 V C 2.019 178.235 176.094 0.205 0.000 1.363 103 V CA 1.080 63.442 62.300 0.103 0.000 1.162 103 V CB 0.202 32.030 31.823 0.008 0.000 0.947 103 V HN 0.506 nan 8.190 nan 0.000 0.454 104 K N 1.403 122.011 120.400 0.347 0.000 2.009 104 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 104 K C 1.797 178.435 176.600 0.064 0.000 1.049 104 K CA 1.907 58.304 56.287 0.182 0.000 0.929 104 K CB -0.559 31.855 32.500 -0.144 0.000 0.714 104 K HN 0.493 nan 8.250 nan 0.000 0.440 105 G N 0.279 109.107 108.800 0.046 0.000 2.916 105 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.205 105 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.205 105 G C 1.071 175.978 174.900 0.011 0.000 1.163 105 G CA 0.083 45.187 45.100 0.007 0.000 0.821 105 G HN 0.198 nan 8.290 nan 0.000 0.515 106 M N -0.410 119.209 119.600 0.032 0.000 2.800 106 M HA 0.274 4.755 4.480 -0.000 0.000 0.257 106 M C 1.312 177.619 176.300 0.012 0.000 1.309 106 M CA 0.199 55.508 55.300 0.015 0.000 1.202 106 M CB -0.616 31.991 32.600 0.011 0.000 1.273 106 M HN 0.236 nan 8.290 nan 0.000 0.528 107 L N 0.113 121.355 121.223 0.032 0.000 2.464 107 L HA 0.336 4.676 4.340 -0.000 0.000 0.224 107 L C -1.578 175.306 176.870 0.023 0.000 1.219 107 L CA -0.992 53.865 54.840 0.027 0.000 0.831 107 L CB -1.700 40.392 42.059 0.056 0.000 1.284 107 L HN -0.035 nan 8.230 nan 0.000 0.522 108 P HA 0.075 nan 4.420 nan 0.000 0.251 108 P C -1.159 176.148 177.300 0.011 0.000 1.289 108 P CA 0.521 63.637 63.100 0.025 0.000 0.676 108 P CB 0.150 31.877 31.700 0.045 0.000 1.294 109 K N -0.829 119.576 120.400 0.008 0.000 2.599 109 K HA 0.546 4.866 4.320 -0.000 0.000 0.300 109 K C -0.706 175.889 176.600 -0.008 0.000 1.437 109 K CA -0.392 55.889 56.287 -0.010 0.000 0.989 109 K CB 0.061 32.548 32.500 -0.022 0.000 1.423 109 K HN 0.685 nan 8.250 nan 0.000 0.507 110 G N 1.380 110.178 108.800 -0.003 0.000 2.451 110 G HA2 0.415 4.375 3.960 -0.000 0.000 0.292 110 G HA3 0.415 4.375 3.960 -0.000 0.000 0.292 110 G C -2.696 172.206 174.900 0.003 0.000 1.427 110 G CA -0.880 44.219 45.100 -0.002 0.000 0.792 110 G HN -0.087 nan 8.290 nan 0.000 0.498 111 P HA -0.216 nan 4.420 nan 0.000 0.222 111 P C 2.212 179.522 177.300 0.016 0.000 1.159 111 P CA 1.807 64.912 63.100 0.008 0.000 0.920 111 P CB 0.166 31.871 31.700 0.007 0.000 0.793 112 L N -0.620 120.617 121.223 0.023 0.000 1.944 112 L HA -0.157 4.183 4.340 -0.000 0.000 0.218 112 L C 2.378 179.268 176.870 0.033 0.000 1.075 112 L CA 2.885 57.748 54.840 0.038 0.000 0.767 112 L CB -1.699 40.396 42.059 0.060 0.000 0.890 112 L HN 0.020 nan 8.230 nan 0.000 0.434 113 G N -1.147 107.674 108.800 0.036 0.000 2.491 113 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.218 113 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.218 113 G C 1.735 176.660 174.900 0.042 0.000 1.180 113 G CA 1.077 46.200 45.100 0.038 0.000 0.774 113 G HN 0.469 nan 8.290 nan 0.000 0.562 114 R N 0.047 120.558 120.500 0.018 0.000 2.136 114 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 114 R C 2.830 179.154 176.300 0.040 0.000 1.131 114 R CA 2.128 58.235 56.100 0.012 0.000 0.937 114 R CB -0.290 30.010 30.300 -0.000 0.000 0.863 114 R HN 0.338 nan 8.270 nan 0.000 0.435 115 R N 0.045 120.557 120.500 0.020 0.000 2.088 115 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 115 R C 2.423 178.701 176.300 -0.037 0.000 1.136 115 R CA 2.032 58.131 56.100 -0.003 0.000 0.926 115 R CB -0.680 29.614 30.300 -0.010 0.000 0.837 115 R HN 0.241 nan 8.270 nan 0.000 0.429 116 L N -0.224 120.972 121.223 -0.044 0.000 2.026 116 L HA -0.325 4.015 4.340 -0.000 0.000 0.231 116 L C 2.434 179.244 176.870 -0.101 0.000 1.095 116 L CA 1.937 56.718 54.840 -0.098 0.000 0.810 116 L CB -0.861 41.173 42.059 -0.042 0.000 0.909 116 L HN 0.227 nan 8.230 nan 0.000 0.444 117 F N 0.704 120.573 119.950 -0.135 0.000 2.184 117 F HA -0.275 4.252 4.527 0.000 0.000 0.301 117 F C 2.499 178.209 175.800 -0.150 0.000 1.076 117 F CA 1.751 59.671 58.000 -0.134 0.000 1.295 117 F CB -0.117 38.822 39.000 -0.102 0.000 1.026 117 F HN 0.005 nan 8.300 nan 0.000 0.494 118 K N -0.604 119.814 120.400 0.030 0.000 2.167 118 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 118 K C 2.185 178.670 176.600 -0.192 0.000 1.052 118 K CA 0.508 56.775 56.287 -0.034 0.000 0.956 118 K CB -0.102 32.407 32.500 0.014 0.000 0.735 118 K HN 0.105 nan 8.250 nan 0.000 0.451 119 R N 1.209 121.506 120.500 -0.340 0.000 2.082 119 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 119 R C 1.228 177.216 176.300 -0.519 0.000 1.136 119 R CA 0.579 56.277 56.100 -0.671 0.000 0.935 119 R CB -1.141 28.616 30.300 -0.905 0.000 0.842 119 R HN 0.192 nan 8.270 nan 0.000 0.430 120 L N 3.018 123.964 121.223 -0.460 0.000 2.628 120 L HA -0.044 4.296 4.340 -0.000 0.000 0.274 120 L C -0.446 176.203 176.870 -0.369 0.000 1.209 120 L CA 0.969 55.565 54.840 -0.408 0.000 0.930 120 L CB 0.112 41.887 42.059 -0.472 0.000 1.183 120 L HN -0.001 nan 8.230 nan 0.000 0.492 121 K N 5.015 125.257 120.400 -0.264 0.000 2.579 121 K HA 0.462 4.782 4.320 -0.000 0.000 0.250 121 K C -1.111 175.224 176.600 -0.442 0.000 0.952 121 K CA -0.458 55.641 56.287 -0.314 0.000 0.857 121 K CB 1.965 34.399 32.500 -0.111 0.000 1.123 121 K HN 0.440 nan 8.250 nan 0.000 0.433 122 V N 4.285 123.799 119.914 -0.667 0.000 2.815 122 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 122 V C -0.960 174.585 176.094 -0.915 0.000 1.064 122 V CA -0.650 61.302 62.300 -0.580 0.000 0.952 122 V CB 1.477 33.129 31.823 -0.284 0.000 1.020 122 V HN 0.641 nan 8.190 nan 0.000 0.439 123 Y N 0.295 120.603 120.300 0.013 0.000 2.840 123 Y HA 0.817 5.367 4.550 -0.000 0.000 0.324 123 Y C -0.129 175.789 175.900 0.031 0.000 1.378 123 Y CA -1.244 56.867 58.100 0.018 0.000 1.077 123 Y CB 1.608 40.081 38.460 0.020 0.000 1.361 123 Y HN 0.626 nan 8.280 nan 0.000 0.459 124 A N -0.094 122.856 122.820 0.216 0.000 2.522 124 A HA 0.739 5.059 4.320 -0.000 0.000 0.285 124 A C -0.027 177.615 177.584 0.096 0.000 1.198 124 A CA 0.278 52.392 52.037 0.128 0.000 0.742 124 A CB 0.198 19.252 19.000 0.091 0.000 1.176 124 A HN 1.131 nan 8.150 nan 0.000 0.444 125 G N 2.277 111.125 108.800 0.080 0.000 2.574 125 G HA2 0.509 4.469 3.960 -0.000 0.000 0.158 125 G HA3 0.509 4.469 3.960 -0.000 0.000 0.158 125 G C -2.085 172.832 174.900 0.029 0.000 1.494 125 G CA -0.065 45.057 45.100 0.037 0.000 0.742 125 G HN 0.576 nan 8.290 nan 0.000 0.718 126 P HA 0.414 nan 4.420 nan 0.000 0.280 126 P C -1.157 176.107 177.300 -0.061 0.000 1.278 126 P CA 0.653 63.773 63.100 0.033 0.000 0.787 126 P CB 0.795 32.534 31.700 0.064 0.000 1.163 127 D N -2.983 117.319 120.400 -0.164 0.000 2.511 127 D HA 0.031 4.671 4.640 -0.000 0.000 0.136 127 D C -0.941 175.087 176.300 -0.453 0.000 0.759 127 D CA -0.238 53.515 54.000 -0.412 0.000 1.221 127 D CB -0.681 39.972 40.800 -0.245 0.000 5.221 127 D HN 0.558 nan 8.370 nan 0.000 0.644 128 H N 0.179 119.178 119.070 -0.118 0.000 2.624 128 H HA 0.293 4.849 4.556 0.000 0.000 0.233 128 H C -2.677 172.735 175.328 0.139 0.000 1.376 128 H CA -1.567 54.443 56.048 -0.063 0.000 1.137 128 H CB 0.211 30.071 29.762 0.164 0.000 1.867 128 H HN 0.104 nan 8.280 nan 0.000 0.547 129 P HA -0.095 nan 4.420 nan 0.000 0.245 129 P C 0.444 177.855 177.300 0.185 0.000 1.347 129 P CA 1.289 64.388 63.100 -0.002 0.000 1.314 129 P CB -0.531 31.115 31.700 -0.089 0.000 1.679 130 H N 0.065 119.120 119.070 -0.024 0.000 1.833 130 H HA 0.026 4.582 4.556 0.000 0.000 0.119 130 H C -0.607 174.712 175.328 -0.015 0.000 0.975 130 H CA -0.271 55.781 56.048 0.006 0.000 0.430 130 H CB -1.274 28.534 29.762 0.077 0.000 0.455 130 H HN 0.216 nan 8.280 nan 0.000 0.232 131 Q N 1.675 121.277 119.800 -0.329 0.000 2.293 131 Q HA 0.655 4.995 4.340 -0.000 0.000 0.263 131 Q C -0.127 175.717 176.000 -0.260 0.000 1.002 131 Q CA 0.767 56.351 55.803 -0.365 0.000 0.910 131 Q CB 0.842 29.595 28.738 0.025 0.000 1.185 131 Q HN 0.509 nan 8.270 nan 0.000 0.401 132 A N 4.992 127.587 122.820 -0.375 0.000 3.422 132 A HA 0.450 4.770 4.320 -0.000 0.000 0.271 132 A C -0.943 176.413 177.584 -0.379 0.000 1.104 132 A CA -0.221 51.634 52.037 -0.303 0.000 0.899 132 A CB 0.175 19.002 19.000 -0.288 0.000 1.309 132 A HN 0.680 nan 8.150 nan 0.000 0.580 133 Q N 0.408 120.021 119.800 -0.310 0.000 3.674 133 Q HA -0.041 4.299 4.340 -0.000 0.000 0.116 133 Q C -1.000 174.874 176.000 -0.210 0.000 0.933 133 Q CA 0.298 55.938 55.803 -0.271 0.000 1.321 133 Q CB -0.219 28.285 28.738 -0.390 0.000 0.884 133 Q HN 1.024 nan 8.270 nan 0.000 0.596 134 R N 2.447 122.865 120.500 -0.137 0.000 2.718 134 R HA 0.397 4.737 4.340 -0.000 0.000 0.307 134 R C -2.564 173.703 176.300 -0.055 0.000 1.244 134 R CA -1.315 54.714 56.100 -0.118 0.000 1.348 134 R CB 0.601 30.739 30.300 -0.271 0.000 1.304 134 R HN 0.169 nan 8.270 nan 0.000 0.663 135 P HA -0.086 nan 4.420 nan 0.000 0.258 135 P C -0.581 176.726 177.300 0.012 0.000 1.214 135 P CA 0.451 63.555 63.100 0.006 0.000 0.872 135 P CB 0.752 32.469 31.700 0.027 0.000 0.890 136 E N 3.640 123.839 120.200 -0.001 0.000 2.384 136 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 136 E C -0.317 176.288 176.600 0.009 0.000 1.012 136 E CA -0.282 56.120 56.400 0.003 0.000 0.901 136 E CB 0.634 30.337 29.700 0.004 0.000 0.967 136 E HN 0.306 nan 8.360 nan 0.000 0.435 137 K N 3.538 123.942 120.400 0.007 0.000 2.312 137 K HA 0.383 4.703 4.320 -0.000 0.000 0.236 137 K C -0.684 175.916 176.600 -0.000 0.000 1.079 137 K CA -0.794 55.494 56.287 0.002 0.000 0.900 137 K CB 0.895 33.390 32.500 -0.008 0.000 1.297 137 K HN 0.507 nan 8.250 nan 0.000 0.498 138 L N 2.396 123.617 121.223 -0.005 0.000 2.475 138 L HA 0.404 4.744 4.340 -0.000 0.000 0.253 138 L C -0.075 176.788 176.870 -0.011 0.000 1.137 138 L CA -0.073 54.765 54.840 -0.004 0.000 1.058 138 L CB 0.240 42.297 42.059 -0.002 0.000 1.382 138 L HN 0.860 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.194 120.200 -0.011 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