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 2w86_1_A DATA FIRST_RESID 1 DATA SEQUENCE SADIDEcESS PcINGVcKNS PGSFIcEcSS ESTLDPTKTI cIETIKGTcW DATA SEQUENCE QTVIDGRcEI NINGATLKSQ ccSSLGAAWG SPcTLcQVDP IcGKGYSRIK DATA SEQUENCE GTQcEDIDEc EVFPGVcKNG LcVNTRGSFK cQcPSGMTLD ATGRIcL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 A N 2.102 124.925 122.820 0.006 0.000 2.539 2 A HA 0.726 5.046 4.320 0.000 0.000 0.296 2 A C -1.265 176.324 177.584 0.010 0.000 1.073 2 A CA -0.629 51.413 52.037 0.007 0.000 0.700 2 A CB 1.587 20.590 19.000 0.005 0.000 1.296 2 A HN 0.803 nan 8.150 nan 0.000 0.405 3 D N 0.823 121.231 120.400 0.012 0.000 2.345 3 D HA 0.421 5.061 4.640 0.000 0.000 0.247 3 D C -0.142 176.167 176.300 0.015 0.000 1.108 3 D CA 0.051 54.062 54.000 0.018 0.000 0.894 3 D CB 0.435 41.249 40.800 0.022 0.000 1.203 3 D HN 0.398 nan 8.370 nan 0.000 0.430 4 I N 2.481 123.063 120.570 0.019 0.000 2.588 4 I HA 0.042 4.212 4.170 0.000 0.000 0.283 4 I C 0.332 176.454 176.117 0.010 0.000 1.119 4 I CA -0.006 61.300 61.300 0.011 0.000 1.419 4 I CB 0.735 38.742 38.000 0.012 0.000 1.394 4 I HN 0.395 nan 8.210 nan 0.000 0.562 5 D N 5.674 126.069 120.400 -0.009 0.000 2.494 5 D HA 0.107 4.747 4.640 0.000 0.000 0.217 5 D C 0.829 177.088 176.300 -0.069 0.000 1.153 5 D CA -0.178 53.810 54.000 -0.020 0.000 0.954 5 D CB 0.672 41.461 40.800 -0.019 0.000 1.034 5 D HN 0.379 nan 8.370 nan 0.000 0.518 6 E N 1.018 121.155 120.200 -0.105 0.000 2.265 6 E HA -0.112 4.238 4.350 0.000 0.000 0.196 6 E C 1.751 178.142 176.600 -0.348 0.000 0.996 6 E CA 0.652 56.886 56.400 -0.276 0.000 0.832 6 E CB -0.070 29.331 29.700 -0.499 0.000 0.756 6 E HN 0.538 nan 8.360 nan 0.000 0.491 7 c N 1.257 119.723 118.600 -0.223 0.000 2.432 7 c HA -0.051 4.519 4.570 0.000 0.000 0.282 7 c C 1.983 175.998 174.090 -0.125 0.000 1.388 7 c CA 0.216 56.443 56.329 -0.170 0.000 1.777 7 c CB -0.608 41.862 42.510 -0.067 0.000 1.882 7 c HN 0.410 nan 8.230 nan 0.000 0.520 8 E N 1.309 121.445 120.200 -0.107 0.000 2.333 8 E HA -0.120 4.231 4.350 0.000 0.000 0.198 8 E C 2.018 178.567 176.600 -0.085 0.000 1.007 8 E CA 1.429 57.783 56.400 -0.076 0.000 0.845 8 E CB -0.282 29.382 29.700 -0.061 0.000 0.766 8 E HN 0.834 nan 8.360 nan 0.000 0.507 9 S N -0.561 115.064 115.700 -0.125 0.000 2.557 9 S HA 0.099 4.569 4.470 0.000 0.000 0.223 9 S C 0.525 175.058 174.600 -0.110 0.000 0.969 9 S CA -0.105 58.026 58.200 -0.114 0.000 0.927 9 S CB 0.212 63.330 63.200 -0.136 0.000 0.806 9 S HN -0.027 nan 8.310 nan 0.000 0.489 10 S N 2.709 118.343 115.700 -0.109 0.000 3.550 10 S HA -0.063 4.407 4.470 0.000 0.000 0.372 10 S C -1.416 173.134 174.600 -0.084 0.000 0.966 10 S CA 0.774 58.926 58.200 -0.081 0.000 1.229 10 S CB -1.357 61.814 63.200 -0.048 0.000 0.917 10 S HN 0.651 nan 8.310 nan 0.000 0.496 11 P HA 0.110 nan 4.420 nan 0.000 0.229 11 P C 0.024 177.344 177.300 0.033 0.000 1.160 11 P CA 0.412 63.448 63.100 -0.107 0.000 0.777 11 P CB -0.145 31.332 31.700 -0.371 0.000 0.814 12 c N 2.129 120.753 118.600 0.040 0.000 2.135 12 c HA 0.370 4.940 4.570 0.000 0.000 0.345 12 c C 1.049 175.161 174.090 0.037 0.000 1.067 12 c CA -0.923 55.456 56.329 0.084 0.000 1.517 12 c CB -2.065 40.506 42.510 0.102 0.000 1.923 12 c HN 0.151 nan 8.230 nan 0.000 0.466 13 I N 3.766 124.355 120.570 0.032 0.000 2.662 13 I HA -0.011 4.159 4.170 0.000 0.000 0.285 13 I C 0.924 177.040 176.117 -0.002 0.000 1.161 13 I CA 0.790 62.096 61.300 0.010 0.000 1.415 13 I CB -0.079 37.927 38.000 0.010 0.000 1.385 13 I HN 0.778 nan 8.210 nan 0.000 0.552 14 N N 3.196 121.887 118.700 -0.017 0.000 2.741 14 N HA -0.160 4.580 4.740 0.000 0.000 0.251 14 N C 0.021 175.516 175.510 -0.026 0.000 1.112 14 N CA 0.681 53.709 53.050 -0.037 0.000 0.750 14 N CB -0.613 37.840 38.487 -0.056 0.000 1.119 14 N HN 0.886 nan 8.380 nan 0.000 0.561 15 G N -1.354 107.444 108.800 -0.004 0.000 2.798 15 G HA2 0.689 4.649 3.960 0.000 0.000 0.286 15 G HA3 0.689 4.649 3.960 0.000 0.000 0.286 15 G C -1.033 173.879 174.900 0.019 0.000 1.389 15 G CA -0.466 44.640 45.100 0.010 0.000 0.894 15 G HN 0.065 nan 8.290 nan 0.000 0.488 16 V N -0.103 119.829 119.914 0.029 0.000 2.398 16 V HA 0.392 4.512 4.120 0.000 0.000 0.286 16 V C 0.075 176.202 176.094 0.054 0.000 1.026 16 V CA -0.825 61.495 62.300 0.033 0.000 0.868 16 V CB 1.174 33.015 31.823 0.029 0.000 0.982 16 V HN 0.856 nan 8.190 nan 0.000 0.443 17 c N 5.910 124.544 118.600 0.057 0.000 2.452 17 c HA 0.624 5.194 4.570 0.000 0.000 0.379 17 c C 0.128 174.269 174.090 0.084 0.000 1.275 17 c CA -0.557 55.830 56.329 0.097 0.000 2.056 17 c CB 0.012 42.555 42.510 0.055 0.000 2.506 17 c HN 0.969 nan 8.230 nan 0.000 0.560 18 K N 4.251 124.721 120.400 0.117 0.000 2.450 18 K HA 0.331 4.651 4.320 0.000 0.000 0.257 18 K C -0.303 176.369 176.600 0.120 0.000 0.953 18 K CA -0.284 56.055 56.287 0.088 0.000 0.844 18 K CB 0.540 33.077 32.500 0.061 0.000 1.103 18 K HN 0.820 nan 8.250 nan 0.000 0.429 19 N N 1.533 120.289 118.700 0.092 0.000 2.479 19 N HA 0.113 4.853 4.740 0.000 0.000 0.257 19 N C -1.146 174.415 175.510 0.085 0.000 1.232 19 N CA 0.335 53.447 53.050 0.103 0.000 0.920 19 N CB 0.752 39.273 38.487 0.058 0.000 1.105 19 N HN 0.610 nan 8.380 nan 0.000 0.444 20 S N 1.327 117.082 115.700 0.093 0.000 2.651 20 S HA 0.638 5.108 4.470 0.000 0.000 0.279 20 S C -3.088 171.542 174.600 0.051 0.000 1.148 20 S CA -1.475 56.758 58.200 0.056 0.000 0.837 20 S CB 1.713 64.936 63.200 0.038 0.000 1.138 20 S HN 0.303 nan 8.310 nan 0.000 0.478 21 P HA 0.348 nan 4.420 nan 0.000 0.269 21 P C 0.892 178.209 177.300 0.028 0.000 1.252 21 P CA 1.337 64.454 63.100 0.028 0.000 0.780 21 P CB 0.255 31.965 31.700 0.018 0.000 0.829 22 G N 1.816 110.638 108.800 0.038 0.000 2.199 22 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 22 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 22 G C 0.417 175.351 174.900 0.057 0.000 0.982 22 G CA 0.332 45.455 45.100 0.038 0.000 0.632 22 G HN 0.726 nan 8.290 nan 0.000 0.529 23 S N -1.539 114.208 115.700 0.077 0.000 2.800 23 S HA 0.860 5.330 4.470 0.000 0.000 0.293 23 S C -1.331 173.395 174.600 0.209 0.000 1.209 23 S CA 0.117 58.381 58.200 0.106 0.000 0.884 23 S CB 0.881 64.066 63.200 -0.025 0.000 1.244 23 S HN 1.619 nan 8.310 nan 0.000 0.540 24 F N -0.059 119.891 119.950 -0.001 0.000 2.662 24 F HA 0.863 5.390 4.527 -0.000 0.000 0.312 24 F C -1.487 174.313 175.800 -0.000 0.000 1.113 24 F CA -1.067 56.933 58.000 -0.001 0.000 0.951 24 F CB 0.954 39.954 39.000 -0.001 0.000 1.344 24 F HN 0.428 nan 8.300 nan 0.000 0.462 25 I N 1.721 122.326 120.570 0.058 0.000 2.582 25 I HA 0.434 4.604 4.170 0.000 0.000 0.292 25 I C -1.146 175.020 176.117 0.082 0.000 1.066 25 I CA -0.702 60.571 61.300 -0.045 0.000 1.053 25 I CB 2.058 40.048 38.000 -0.016 0.000 1.241 25 I HN 0.737 nan 8.210 nan 0.000 0.421 26 c N 4.352 122.973 118.600 0.036 0.000 2.341 26 c HA 0.480 5.050 4.570 0.000 0.000 0.338 26 c C 0.078 174.190 174.090 0.036 0.000 1.257 26 c CA -0.587 55.791 56.329 0.081 0.000 1.883 26 c CB 0.291 42.856 42.510 0.092 0.000 2.334 26 c HN 0.672 nan 8.230 nan 0.000 0.524 27 E N 0.789 121.013 120.200 0.040 0.000 2.199 27 E HA 0.499 4.849 4.350 0.000 0.000 0.269 27 E C -1.075 175.539 176.600 0.023 0.000 0.899 27 E CA -0.404 56.011 56.400 0.026 0.000 0.772 27 E CB 1.331 31.047 29.700 0.026 0.000 1.155 27 E HN 0.649 nan 8.360 nan 0.000 0.408 28 c N 2.058 120.668 118.600 0.017 0.000 2.391 28 c HA 0.488 5.059 4.570 0.000 0.000 0.339 28 c C 0.794 174.897 174.090 0.022 0.000 1.205 28 c CA -0.745 55.593 56.329 0.014 0.000 1.937 28 c CB 0.790 43.306 42.510 0.009 0.000 2.341 28 c HN 0.875 nan 8.230 nan 0.000 0.516 29 S N 1.387 117.102 115.700 0.024 0.000 2.641 29 S HA 0.166 4.636 4.470 0.000 0.000 0.261 29 S C 1.065 175.697 174.600 0.052 0.000 1.257 29 S CA 0.009 58.236 58.200 0.045 0.000 0.983 29 S CB 0.377 63.614 63.200 0.062 0.000 0.990 29 S HN 0.939 nan 8.310 nan 0.000 0.572 30 S N -0.072 115.671 115.700 0.072 0.000 2.507 30 S HA -0.095 4.375 4.470 0.000 0.000 0.235 30 S C 1.326 175.979 174.600 0.087 0.000 0.988 30 S CA 0.693 58.935 58.200 0.071 0.000 0.944 30 S CB -0.575 62.666 63.200 0.069 0.000 0.762 30 S HN 0.860 nan 8.310 nan 0.000 0.526 31 E N 2.041 122.310 120.200 0.115 0.000 2.479 31 E HA 0.090 4.440 4.350 0.000 0.000 0.193 31 E C 0.290 176.926 176.600 0.060 0.000 1.049 31 E CA 0.281 56.763 56.400 0.138 0.000 0.870 31 E CB -0.042 29.821 29.700 0.271 0.000 0.944 31 E HN 0.601 nan 8.360 nan 0.000 0.492 32 S N -1.033 114.687 115.700 0.033 0.000 2.638 32 S HA 0.630 5.100 4.470 0.000 0.000 0.274 32 S C -0.675 173.932 174.600 0.011 0.000 1.157 32 S CA -0.622 57.583 58.200 0.008 0.000 0.826 32 S CB 2.140 65.327 63.200 -0.021 0.000 1.139 32 S HN 0.013 nan 8.310 nan 0.000 0.474 33 T N 0.743 115.300 114.554 0.005 0.000 2.916 33 T HA 0.532 4.882 4.350 0.000 0.000 0.305 33 T C -1.072 173.629 174.700 0.001 0.000 1.119 33 T CA -0.725 61.378 62.100 0.005 0.000 1.008 33 T CB 0.883 69.756 68.868 0.007 0.000 1.129 33 T HN 0.686 nan 8.240 nan 0.000 0.480 34 L N 4.506 125.730 121.223 0.000 0.000 2.456 34 L HA 0.276 4.616 4.340 0.000 0.000 0.272 34 L C 1.143 178.011 176.870 -0.003 0.000 1.189 34 L CA -0.471 54.368 54.840 -0.002 0.000 0.846 34 L CB 0.377 42.431 42.059 -0.007 0.000 1.111 34 L HN 0.751 nan 8.230 nan 0.000 0.475 35 D N 3.287 123.685 120.400 -0.002 0.000 2.414 35 D HA 0.104 4.744 4.640 0.000 0.000 0.251 35 D C -2.032 174.265 176.300 -0.006 0.000 1.252 35 D CA -1.490 52.508 54.000 -0.002 0.000 0.999 35 D CB 0.431 41.232 40.800 0.001 0.000 1.093 35 D HN 0.193 nan 8.370 nan 0.000 0.515 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.382 178.673 177.300 -0.014 0.000 1.150 36 P CA 2.277 65.371 63.100 -0.009 0.000 0.837 36 P CB -0.204 31.492 31.700 -0.006 0.000 0.786 37 T N -4.068 110.480 114.554 -0.010 0.000 3.118 37 T HA 0.048 4.398 4.350 0.000 0.000 0.260 37 T C 0.861 175.543 174.700 -0.029 0.000 1.139 37 T CA 0.205 62.297 62.100 -0.013 0.000 1.085 37 T CB -0.882 67.989 68.868 0.004 0.000 0.934 37 T HN 0.091 nan 8.240 nan 0.000 0.518 38 K N 0.422 120.806 120.400 -0.026 0.000 3.230 38 K HA -0.155 4.166 4.320 0.000 0.000 0.285 38 K C 0.664 177.248 176.600 -0.026 0.000 1.196 38 K CA 1.057 57.319 56.287 -0.040 0.000 0.838 38 K CB -2.554 29.899 32.500 -0.079 0.000 1.262 38 K HN 0.730 nan 8.250 nan 0.000 0.492 39 T N -2.764 111.801 114.554 0.018 0.000 3.058 39 T HA 0.405 4.755 4.350 0.000 0.000 0.278 39 T C 0.339 175.077 174.700 0.064 0.000 0.974 39 T CA -0.406 61.742 62.100 0.080 0.000 0.893 39 T CB 0.275 69.221 68.868 0.130 0.000 1.138 39 T HN 0.182 nan 8.240 nan 0.000 0.529 40 I N 1.537 122.127 120.570 0.033 0.000 2.499 40 I HA 0.406 4.576 4.170 0.000 0.000 0.288 40 I C -0.603 175.519 176.117 0.008 0.000 1.048 40 I CA -1.100 60.212 61.300 0.020 0.000 1.062 40 I CB 2.133 40.141 38.000 0.013 0.000 1.238 40 I HN 0.085 nan 8.210 nan 0.000 0.426 41 c N 7.120 125.721 118.600 0.002 0.000 2.322 41 c HA 0.415 4.985 4.570 0.000 0.000 0.343 41 c C 0.623 174.702 174.090 -0.018 0.000 1.190 41 c CA -0.547 55.777 56.329 -0.008 0.000 1.704 41 c CB -1.233 41.269 42.510 -0.013 0.000 2.293 41 c HN 0.466 nan 8.230 nan 0.000 0.523 42 I N 3.626 124.189 120.570 -0.013 0.000 2.396 42 I HA 0.110 4.280 4.170 0.000 0.000 0.289 42 I C 0.591 176.696 176.117 -0.019 0.000 1.056 42 I CA 0.176 61.467 61.300 -0.015 0.000 1.365 42 I CB 0.503 38.499 38.000 -0.006 0.000 1.407 42 I HN 0.626 nan 8.210 nan 0.000 0.509 43 E N 4.107 124.288 120.200 -0.032 0.000 2.417 43 E HA 0.004 4.354 4.350 0.000 0.000 0.261 43 E C 0.748 177.346 176.600 -0.002 0.000 1.000 43 E CA 0.205 56.584 56.400 -0.034 0.000 0.919 43 E CB 0.623 30.285 29.700 -0.063 0.000 0.955 43 E HN 0.742 nan 8.360 nan 0.000 0.455 44 T N -0.070 114.495 114.554 0.018 0.000 2.955 44 T HA 0.264 4.614 4.350 0.000 0.000 0.251 44 T C 0.548 175.281 174.700 0.054 0.000 1.002 44 T CA -0.194 61.924 62.100 0.031 0.000 0.970 44 T CB 0.300 69.186 68.868 0.029 0.000 1.091 44 T HN 0.249 nan 8.240 nan 0.000 0.495 45 I N 1.422 122.046 120.570 0.091 0.000 2.499 45 I HA 0.450 4.620 4.170 0.000 0.000 0.288 45 I C -0.559 175.700 176.117 0.236 0.000 1.048 45 I CA -1.093 60.287 61.300 0.134 0.000 1.062 45 I CB 2.645 40.729 38.000 0.139 0.000 1.238 45 I HN -0.096 nan 8.210 nan 0.000 0.426 46 K N 3.040 123.557 120.400 0.196 0.000 2.107 46 K HA 0.778 5.098 4.320 0.000 0.000 0.251 46 K C 0.149 176.887 176.600 0.230 0.000 1.012 46 K CA -0.451 56.002 56.287 0.278 0.000 0.920 46 K CB 1.482 34.063 32.500 0.135 0.000 1.033 46 K HN 0.840 nan 8.250 nan 0.000 0.478 47 G N -0.347 108.561 108.800 0.180 0.000 2.663 47 G HA2 0.233 4.193 3.960 0.000 0.000 0.299 47 G HA3 0.233 4.193 3.960 0.000 0.000 0.299 47 G C -1.326 173.192 174.900 -0.636 0.000 1.372 47 G CA -0.661 44.126 45.100 -0.521 0.000 0.781 47 G HN 0.393 nan 8.290 nan 0.000 0.491 48 T N 0.036 114.069 114.554 -0.868 0.000 2.851 48 T HA 0.341 4.691 4.350 0.000 0.000 0.298 48 T C -0.042 174.074 174.700 -0.975 0.000 0.977 48 T CA 0.100 61.664 62.100 -0.893 0.000 1.126 48 T CB 0.836 69.008 68.868 -1.159 0.000 0.916 48 T HN 0.654 nan 8.240 nan 0.000 0.529 49 c N 6.135 124.365 118.600 -0.618 0.000 2.325 49 c HA 0.552 5.122 4.570 0.000 0.000 0.347 49 c C -0.568 173.221 174.090 -0.502 0.000 1.263 49 c CA -1.173 54.963 56.329 -0.321 0.000 1.806 49 c CB -1.316 41.134 42.510 -0.100 0.000 2.405 49 c HN 0.902 nan 8.230 nan 0.000 0.537 50 W N 4.595 125.866 121.300 -0.048 0.000 2.469 50 W HA 0.403 5.063 4.660 0.000 0.000 0.320 50 W C 1.163 177.643 176.519 -0.066 0.000 1.086 50 W CA -0.415 56.885 57.345 -0.075 0.000 1.211 50 W CB 0.937 30.366 29.460 -0.052 0.000 1.298 50 W HN 0.673 nan 8.180 nan 0.000 0.525 51 Q N 1.096 120.978 119.800 0.137 0.000 2.269 51 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 51 Q C 0.600 176.660 176.000 0.100 0.000 0.946 51 Q CA 1.211 57.050 55.803 0.060 0.000 0.877 51 Q CB 0.388 29.120 28.738 -0.010 0.000 0.963 51 Q HN 0.564 nan 8.270 nan 0.000 0.472 52 T N -3.285 111.342 114.554 0.121 0.000 2.896 52 T HA 0.630 4.980 4.350 0.000 0.000 0.297 52 T C -0.861 173.860 174.700 0.034 0.000 1.108 52 T CA -0.910 61.233 62.100 0.071 0.000 1.004 52 T CB 1.977 70.874 68.868 0.049 0.000 1.159 52 T HN -0.123 nan 8.240 nan 0.000 0.499 53 V N 2.588 122.509 119.914 0.011 0.000 2.495 53 V HA 0.711 4.831 4.120 0.000 0.000 0.298 53 V C -0.520 175.555 176.094 -0.032 0.000 1.031 53 V CA -0.845 61.436 62.300 -0.031 0.000 0.871 53 V CB 1.405 33.219 31.823 -0.014 0.000 0.988 53 V HN 0.988 nan 8.190 nan 0.000 0.432 54 I N 3.246 123.781 120.570 -0.058 0.000 2.571 54 I HA 0.489 4.659 4.170 0.000 0.000 0.289 54 I C 0.012 176.097 176.117 -0.054 0.000 1.115 54 I CA 0.023 61.297 61.300 -0.044 0.000 1.045 54 I CB 1.540 39.516 38.000 -0.039 0.000 1.238 54 I HN 0.761 nan 8.210 nan 0.000 0.424 55 D N 4.050 124.427 120.400 -0.038 0.000 3.685 55 D HA -0.241 4.399 4.640 0.000 0.000 0.152 55 D C 0.914 177.186 176.300 -0.047 0.000 0.966 55 D CA 1.953 55.930 54.000 -0.038 0.000 1.085 55 D CB -0.808 39.968 40.800 -0.041 0.000 0.521 55 D HN 0.834 nan 8.370 nan 0.000 0.543 56 G N 0.828 109.594 108.800 -0.056 0.000 3.523 56 G HA2 0.390 4.350 3.960 0.000 0.000 0.270 56 G HA3 0.390 4.350 3.960 0.000 0.000 0.270 56 G C 0.355 175.198 174.900 -0.095 0.000 1.134 56 G CA 0.499 45.562 45.100 -0.062 0.000 0.825 56 G HN 0.557 nan 8.290 nan 0.000 0.534 57 R N -2.023 118.403 120.500 -0.123 0.000 2.869 57 R HA 0.720 5.060 4.340 0.000 0.000 0.263 57 R C -1.579 174.565 176.300 -0.260 0.000 1.066 57 R CA -0.707 55.274 56.100 -0.199 0.000 0.960 57 R CB 0.745 30.926 30.300 -0.199 0.000 1.221 57 R HN -0.049 nan 8.270 nan 0.000 0.474 58 c N 0.491 118.813 118.600 -0.463 0.000 2.382 58 c HA 0.594 5.164 4.570 0.000 0.000 0.327 58 c C -0.416 173.238 174.090 -0.728 0.000 1.250 58 c CA -0.315 55.646 56.329 -0.614 0.000 1.707 58 c CB 0.926 42.824 42.510 -1.021 0.000 2.272 58 c HN 0.768 nan 8.230 nan 0.000 0.506 59 E N 1.571 121.594 120.200 -0.296 0.000 2.416 59 E HA 0.599 4.949 4.350 0.000 0.000 0.273 59 E C -0.965 175.783 176.600 0.247 0.000 0.935 59 E CA -0.610 55.748 56.400 -0.070 0.000 0.784 59 E CB 1.606 31.276 29.700 -0.049 0.000 1.301 59 E HN 0.546 nan 8.360 nan 0.000 0.454 60 I N 1.757 122.494 120.570 0.279 0.000 7.021 60 I HA -0.211 3.959 4.170 0.000 0.000 0.126 60 I C -0.432 175.789 176.117 0.173 0.000 1.833 60 I CA 0.064 61.478 61.300 0.191 0.000 2.038 60 I CB -1.871 36.185 38.000 0.094 0.000 3.582 60 I HN 0.670 nan 8.210 nan 0.000 0.169 61 N N 6.368 125.114 118.700 0.077 0.000 2.399 61 N HA 0.240 4.980 4.740 0.000 0.000 0.259 61 N C 1.213 176.529 175.510 -0.322 0.000 1.160 61 N CA -0.160 52.699 53.050 -0.317 0.000 0.946 61 N CB 0.558 38.833 38.487 -0.353 0.000 1.156 61 N HN 0.714 nan 8.380 nan 0.000 0.489 62 I N -0.211 120.080 120.570 -0.465 0.000 3.427 62 I HA 0.306 4.476 4.170 0.000 0.000 0.288 62 I C -0.124 175.731 176.117 -0.436 0.000 1.249 62 I CA 0.148 61.028 61.300 -0.699 0.000 1.421 62 I CB 0.064 37.248 38.000 -1.359 0.000 1.086 62 I HN 0.249 nan 8.210 nan 0.000 0.448 63 N N 0.981 119.473 118.700 -0.347 0.000 2.718 63 N HA 0.188 4.928 4.740 0.000 0.000 0.260 63 N C 0.279 175.627 175.510 -0.271 0.000 1.089 63 N CA 0.125 53.046 53.050 -0.215 0.000 1.021 63 N CB 1.779 40.190 38.487 -0.127 0.000 1.618 63 N HN 0.092 nan 8.380 nan 0.000 0.554 64 G N 1.117 109.781 108.800 -0.227 0.000 2.744 64 G HA2 0.321 4.281 3.960 0.000 0.000 0.211 64 G HA3 0.321 4.281 3.960 0.000 0.000 0.211 64 G C 0.278 175.062 174.900 -0.194 0.000 1.143 64 G CA 0.630 45.574 45.100 -0.260 0.000 0.788 64 G HN 0.747 nan 8.290 nan 0.000 0.534 65 A N 0.878 123.629 122.820 -0.114 0.000 3.127 65 A HA 0.625 4.945 4.320 0.000 0.000 0.319 65 A C 0.056 177.655 177.584 0.024 0.000 1.104 65 A CA -0.123 51.891 52.037 -0.039 0.000 0.802 65 A CB 0.174 19.157 19.000 -0.029 0.000 1.193 65 A HN 0.371 nan 8.150 nan 0.000 0.479 66 T N -1.055 113.566 114.554 0.112 0.000 2.908 66 T HA 0.695 5.045 4.350 0.000 0.000 0.290 66 T C -0.389 174.482 174.700 0.285 0.000 1.034 66 T CA -0.769 61.431 62.100 0.166 0.000 1.010 66 T CB 0.915 69.878 68.868 0.158 0.000 1.068 66 T HN 0.148 nan 8.240 nan 0.000 0.481 67 L N 2.814 124.093 121.223 0.093 0.000 2.455 67 L HA 0.330 4.670 4.340 0.000 0.000 0.272 67 L C 2.017 178.704 176.870 -0.305 0.000 1.174 67 L CA 0.242 55.052 54.840 -0.050 0.000 0.869 67 L CB 0.225 42.240 42.059 -0.072 0.000 1.130 67 L HN 0.921 nan 8.230 nan 0.000 0.474 68 K N 1.585 121.501 120.400 -0.807 0.000 2.044 68 K HA -0.222 4.099 4.320 0.000 0.000 0.210 68 K C 1.890 178.142 176.600 -0.580 0.000 1.049 68 K CA 1.860 57.315 56.287 -1.387 0.000 0.927 68 K CB 0.096 31.512 32.500 -1.807 0.000 0.713 68 K HN 0.841 nan 8.250 nan 0.000 0.443 69 S N 0.311 115.785 115.700 -0.376 0.000 2.399 69 S HA -0.160 4.310 4.470 0.000 0.000 0.231 69 S C 1.889 176.413 174.600 -0.127 0.000 1.022 69 S CA 0.833 58.913 58.200 -0.200 0.000 0.983 69 S CB -0.210 62.906 63.200 -0.140 0.000 0.803 69 S HN 0.346 nan 8.310 nan 0.000 0.480 70 Q N 0.504 120.231 119.800 -0.122 0.000 2.062 70 Q HA -0.008 4.332 4.340 0.000 0.000 0.196 70 Q C 2.695 178.667 176.000 -0.046 0.000 0.967 70 Q CA 1.213 56.977 55.803 -0.065 0.000 0.832 70 Q CB -1.175 27.535 28.738 -0.047 0.000 0.899 70 Q HN 0.726 nan 8.270 nan 0.000 0.442 71 c N 0.520 119.090 118.600 -0.049 0.000 2.413 71 c HA -0.173 4.397 4.570 0.000 0.000 0.277 71 c C 2.930 177.026 174.090 0.011 0.000 1.228 71 c CA 1.033 57.369 56.329 0.012 0.000 1.731 71 c CB -1.054 41.529 42.510 0.122 0.000 2.042 71 c HN 0.608 nan 8.230 nan 0.000 0.468 72 c N 0.802 119.383 118.600 -0.032 0.000 2.481 72 c HA 0.087 4.657 4.570 0.000 0.000 0.275 72 c C 2.626 176.721 174.090 0.009 0.000 1.419 72 c CA 1.133 57.462 56.329 -0.000 0.000 1.773 72 c CB -1.296 41.195 42.510 -0.031 0.000 1.862 72 c HN 0.757 nan 8.230 nan 0.000 0.530 73 S N 0.365 116.064 115.700 -0.002 0.000 2.577 73 S HA 0.061 4.531 4.470 0.000 0.000 0.219 73 S C 1.342 175.963 174.600 0.036 0.000 0.962 73 S CA 0.600 58.812 58.200 0.021 0.000 0.921 73 S CB 0.009 63.220 63.200 0.019 0.000 0.789 73 S HN 0.846 nan 8.310 nan 0.000 0.497 74 S N 0.669 116.389 115.700 0.034 0.000 3.830 74 S HA 0.363 4.833 4.470 0.000 0.000 0.172 74 S C 0.866 175.512 174.600 0.076 0.000 0.966 74 S CA -0.416 57.814 58.200 0.050 0.000 1.124 74 S CB -0.314 62.898 63.200 0.021 0.000 1.697 74 S HN 0.233 nan 8.310 nan 0.000 0.872 75 L N 1.846 123.111 121.223 0.070 0.000 2.590 75 L HA 0.409 4.749 4.340 0.000 0.000 0.227 75 L C 1.306 178.222 176.870 0.077 0.000 1.099 75 L CA 0.129 55.027 54.840 0.097 0.000 0.872 75 L CB -0.218 41.912 42.059 0.118 0.000 1.088 75 L HN 0.613 nan 8.230 nan 0.000 0.479 76 G N -0.699 108.140 108.800 0.065 0.000 2.432 76 G HA2 0.359 4.319 3.960 0.000 0.000 0.257 76 G HA3 0.359 4.319 3.960 0.000 0.000 0.257 76 G C 0.750 175.714 174.900 0.106 0.000 1.238 76 G CA 0.316 45.465 45.100 0.082 0.000 0.838 76 G HN 0.200 nan 8.290 nan 0.000 0.547 77 A N 1.452 124.348 122.820 0.127 0.000 2.044 77 A HA 0.709 5.029 4.320 0.000 0.000 0.213 77 A C 1.338 179.014 177.584 0.153 0.000 1.169 77 A CA 1.642 53.752 52.037 0.121 0.000 0.724 77 A CB -0.047 19.017 19.000 0.106 0.000 0.840 77 A HN 1.814 nan 8.150 nan 0.000 0.463 78 A N -2.829 120.132 122.820 0.236 0.000 2.581 78 A HA 0.587 4.907 4.320 0.000 0.000 0.290 78 A C -1.953 175.925 177.584 0.490 0.000 1.119 78 A CA -0.283 51.939 52.037 0.307 0.000 0.670 78 A CB 0.329 19.468 19.000 0.231 0.000 1.280 78 A HN 0.846 nan 8.150 nan 0.000 0.425 79 W N -0.240 121.225 121.300 0.274 0.000 3.256 79 W HA 0.537 5.197 4.660 0.000 0.000 0.324 79 W C 0.278 176.940 176.519 0.239 0.000 1.196 79 W CA 1.037 58.500 57.345 0.197 0.000 1.206 79 W CB 1.642 31.140 29.460 0.063 0.000 1.385 79 W HN 2.299 nan 8.180 nan 0.000 0.522 80 G N 1.951 110.405 108.800 -0.577 0.000 2.728 80 G HA2 0.224 4.184 3.960 0.000 0.000 0.294 80 G HA3 0.224 4.184 3.960 0.000 0.000 0.294 80 G C -1.104 173.789 174.900 -0.012 0.000 1.342 80 G CA -0.362 44.363 45.100 -0.624 0.000 0.866 80 G HN 1.096 nan 8.290 nan 0.000 0.534 81 S N 1.556 117.213 115.700 -0.071 0.000 2.677 81 S HA 0.695 5.165 4.470 0.000 0.000 0.283 81 S C -1.653 172.943 174.600 -0.007 0.000 1.159 81 S CA -0.563 57.647 58.200 0.018 0.000 1.001 81 S CB 1.943 65.170 63.200 0.044 0.000 1.032 81 S HN 0.982 nan 8.310 nan 0.000 0.487 82 P HA 0.365 nan 4.420 nan 0.000 0.272 82 P C -0.058 177.259 177.300 0.028 0.000 1.240 82 P CA -0.480 62.617 63.100 -0.004 0.000 0.791 82 P CB 0.118 31.813 31.700 -0.008 0.000 0.978 83 c N -0.403 118.199 118.600 0.005 0.000 2.398 83 c HA 0.812 5.382 4.570 0.000 0.000 0.364 83 c C 0.529 174.673 174.090 0.090 0.000 1.219 83 c CA -0.347 56.029 56.329 0.078 0.000 2.312 83 c CB 0.441 42.943 42.510 -0.013 0.000 2.428 83 c HN 0.790 nan 8.230 nan 0.000 0.564 84 T N 0.366 115.023 114.554 0.171 0.000 2.907 84 T HA 0.612 4.962 4.350 0.000 0.000 0.292 84 T C -0.503 174.288 174.700 0.151 0.000 1.043 84 T CA -0.784 61.398 62.100 0.136 0.000 1.003 84 T CB 0.863 69.816 68.868 0.142 0.000 1.084 84 T HN 0.748 nan 8.240 nan 0.000 0.483 85 L N 1.377 122.659 121.223 0.099 0.000 2.456 85 L HA 0.283 4.623 4.340 0.000 0.000 0.272 85 L C 0.685 177.615 176.870 0.100 0.000 1.189 85 L CA -0.902 53.995 54.840 0.094 0.000 0.846 85 L CB 0.192 42.286 42.059 0.059 0.000 1.111 85 L HN 0.763 nan 8.230 nan 0.000 0.475 86 c N 2.596 121.261 118.600 0.107 0.000 2.644 86 c HA 0.269 4.839 4.570 0.000 0.000 0.417 86 c C 0.371 174.494 174.090 0.055 0.000 1.304 86 c CA -0.388 55.991 56.329 0.084 0.000 2.035 86 c CB 0.191 42.756 42.510 0.092 0.000 2.673 86 c HN 0.703 nan 8.230 nan 0.000 0.602 87 Q N 1.462 121.284 119.800 0.036 0.000 2.323 87 Q HA 0.542 4.882 4.340 0.000 0.000 0.271 87 Q C -0.404 175.608 176.000 0.020 0.000 1.048 87 Q CA -0.625 55.194 55.803 0.028 0.000 0.792 87 Q CB 1.750 30.501 28.738 0.021 0.000 1.280 87 Q HN 0.727 nan 8.270 nan 0.000 0.441 88 V N -1.133 118.797 119.914 0.027 0.000 3.096 88 V HA 0.146 4.266 4.120 0.000 0.000 0.306 88 V C 0.060 176.166 176.094 0.020 0.000 1.088 88 V CA -0.511 61.807 62.300 0.029 0.000 1.129 88 V CB 0.850 32.700 31.823 0.045 0.000 1.014 88 V HN 0.816 nan 8.190 nan 0.000 0.486 89 D N 4.073 124.486 120.400 0.021 0.000 2.493 89 D HA 0.159 4.799 4.640 0.000 0.000 0.240 89 D C -1.198 175.109 176.300 0.011 0.000 1.142 89 D CA -0.940 53.067 54.000 0.013 0.000 0.872 89 D CB 1.189 42.000 40.800 0.018 0.000 1.173 89 D HN 0.547 nan 8.370 nan 0.000 0.467 90 P HA -0.115 nan 4.420 nan 0.000 0.226 90 P C 0.927 178.221 177.300 -0.010 0.000 1.153 90 P CA 0.647 63.744 63.100 -0.004 0.000 0.777 90 P CB 0.366 32.060 31.700 -0.010 0.000 0.794 91 I N -1.242 119.321 120.570 -0.013 0.000 3.039 91 I HA -0.006 4.164 4.170 0.000 0.000 0.270 91 I C 2.288 178.385 176.117 -0.033 0.000 1.150 91 I CA 0.784 62.070 61.300 -0.024 0.000 1.448 91 I CB -1.117 36.868 38.000 -0.026 0.000 1.197 91 I HN 0.017 nan 8.210 nan 0.000 0.450 92 c N 0.508 119.098 118.600 -0.017 0.000 2.611 92 c HA 0.520 5.090 4.570 0.000 0.000 0.282 92 c C 1.498 175.597 174.090 0.014 0.000 1.321 92 c CA 0.316 56.628 56.329 -0.029 0.000 1.747 92 c CB -0.520 42.007 42.510 0.030 0.000 2.124 92 c HN 0.685 nan 8.230 nan 0.000 0.531 93 G N 1.000 109.829 108.800 0.047 0.000 2.796 93 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 93 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 93 G C -0.377 174.610 174.900 0.145 0.000 1.381 93 G CA -0.315 44.830 45.100 0.076 0.000 0.867 93 G HN 0.574 nan 8.290 nan 0.000 0.552 94 K N 0.817 121.296 120.400 0.132 0.000 2.448 94 K HA 0.414 4.734 4.320 0.000 0.000 0.278 94 K C 1.530 178.233 176.600 0.172 0.000 1.009 94 K CA 1.314 57.678 56.287 0.128 0.000 0.995 94 K CB -0.183 32.376 32.500 0.098 0.000 0.917 94 K HN 2.359 nan 8.250 nan 0.000 0.481 95 G N 2.693 111.541 108.800 0.080 0.000 2.194 95 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 95 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 95 G C -0.767 173.932 174.900 -0.335 0.000 0.987 95 G CA 0.074 45.119 45.100 -0.093 0.000 0.635 95 G HN 0.600 nan 8.290 nan 0.000 0.520 96 Y N 0.505 120.819 120.300 0.025 0.000 2.553 96 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 96 Y C 0.379 176.280 175.900 0.002 0.000 1.019 96 Y CA -0.346 57.762 58.100 0.013 0.000 1.032 96 Y CB 2.258 40.725 38.460 0.011 0.000 1.284 96 Y HN 0.494 nan 8.280 nan 0.000 0.466 97 S N 1.405 117.196 115.700 0.151 0.000 2.566 97 S HA 0.669 5.139 4.470 0.000 0.000 0.298 97 S C -1.014 173.629 174.600 0.071 0.000 1.083 97 S CA -1.118 57.126 58.200 0.075 0.000 0.978 97 S CB 2.073 65.287 63.200 0.023 0.000 1.073 97 S HN 0.735 nan 8.310 nan 0.000 0.491 98 R N 1.344 121.865 120.500 0.035 0.000 2.308 98 R HA 0.460 4.800 4.340 0.000 0.000 0.305 98 R C 0.998 177.306 176.300 0.014 0.000 1.053 98 R CA -0.436 55.677 56.100 0.022 0.000 0.957 98 R CB 0.407 30.712 30.300 0.009 0.000 1.022 98 R HN 0.891 nan 8.270 nan 0.000 0.461 99 I N 0.936 121.515 120.570 0.016 0.000 2.899 99 I HA 0.222 4.392 4.170 0.000 0.000 0.257 99 I C -0.006 176.116 176.117 0.009 0.000 1.115 99 I CA 0.144 61.451 61.300 0.012 0.000 1.451 99 I CB 0.030 38.040 38.000 0.016 0.000 1.251 99 I HN 0.403 nan 8.210 nan 0.000 0.456 100 K N 0.758 121.163 120.400 0.009 0.000 2.555 100 K HA 0.586 4.906 4.320 0.000 0.000 0.279 100 K C 0.302 176.906 176.600 0.007 0.000 0.986 100 K CA -0.295 55.998 56.287 0.010 0.000 0.880 100 K CB 1.815 34.321 32.500 0.010 0.000 1.474 100 K HN 0.202 nan 8.250 nan 0.000 0.433 101 G N 1.099 109.905 108.800 0.009 0.000 2.685 101 G HA2 -0.433 3.527 3.960 0.000 0.000 0.329 101 G HA3 -0.433 3.527 3.960 0.000 0.000 0.329 101 G C 0.677 175.574 174.900 -0.005 0.000 1.271 101 G CA 1.361 46.463 45.100 0.004 0.000 1.003 101 G HN 1.331 nan 8.290 nan 0.000 0.549 102 T N -1.782 112.765 114.554 -0.011 0.000 3.174 102 T HA 0.486 4.836 4.350 0.000 0.000 0.269 102 T C 0.714 175.400 174.700 -0.024 0.000 1.017 102 T CA 1.021 63.109 62.100 -0.021 0.000 0.899 102 T CB 0.545 69.397 68.868 -0.027 0.000 1.077 102 T HN 0.747 nan 8.240 nan 0.000 0.552 103 Q N 1.118 120.910 119.800 -0.012 0.000 2.286 103 Q HA 0.350 4.690 4.340 0.000 0.000 0.267 103 Q C -0.946 175.054 176.000 0.001 0.000 1.028 103 Q CA -0.403 55.396 55.803 -0.008 0.000 0.901 103 Q CB 0.175 28.914 28.738 0.002 0.000 1.183 103 Q HN 0.525 nan 8.270 nan 0.000 0.392 104 c N 4.284 122.881 118.600 -0.006 0.000 2.391 104 c HA 0.578 5.148 4.570 0.000 0.000 0.339 104 c C -0.359 173.800 174.090 0.115 0.000 1.205 104 c CA -0.629 55.720 56.329 0.032 0.000 1.937 104 c CB 0.794 43.264 42.510 -0.067 0.000 2.341 104 c HN 0.936 nan 8.230 nan 0.000 0.516 105 E N 0.566 120.878 120.200 0.185 0.000 2.317 105 E HA 0.473 4.823 4.350 0.000 0.000 0.270 105 E C -1.405 175.320 176.600 0.209 0.000 0.885 105 E CA -0.499 56.015 56.400 0.190 0.000 0.760 105 E CB 1.245 30.997 29.700 0.088 0.000 1.227 105 E HN 0.617 nan 8.360 nan 0.000 0.434 106 D N 2.290 122.760 120.400 0.116 0.000 2.443 106 D HA 0.071 4.711 4.640 0.000 0.000 0.239 106 D C -0.534 175.701 176.300 -0.109 0.000 1.136 106 D CA 0.080 53.990 54.000 -0.150 0.000 0.879 106 D CB 0.570 41.292 40.800 -0.130 0.000 1.195 106 D HN 0.437 nan 8.370 nan 0.000 0.443 107 I N 2.563 123.031 120.570 -0.170 0.000 2.396 107 I HA 0.114 4.284 4.170 0.000 0.000 0.292 107 I C 0.153 176.219 176.117 -0.084 0.000 0.999 107 I CA -0.603 60.641 61.300 -0.092 0.000 1.310 107 I CB 1.318 39.273 38.000 -0.076 0.000 1.404 107 I HN 0.402 nan 8.210 nan 0.000 0.496 108 D N 5.630 125.995 120.400 -0.059 0.000 2.422 108 D HA 0.080 4.720 4.640 0.000 0.000 0.227 108 D C 0.806 177.056 176.300 -0.083 0.000 1.190 108 D CA -0.050 53.917 54.000 -0.055 0.000 0.905 108 D CB 0.879 41.656 40.800 -0.038 0.000 1.034 108 D HN 0.404 nan 8.370 nan 0.000 0.507 109 E N 1.280 121.404 120.200 -0.125 0.000 2.265 109 E HA -0.101 4.249 4.350 0.000 0.000 0.196 109 E C 1.841 178.268 176.600 -0.288 0.000 0.996 109 E CA 0.738 56.981 56.400 -0.261 0.000 0.832 109 E CB -0.039 29.321 29.700 -0.566 0.000 0.756 109 E HN 0.553 nan 8.360 nan 0.000 0.491 110 c N 0.724 119.195 118.600 -0.213 0.000 2.432 110 c HA -0.056 4.514 4.570 0.000 0.000 0.282 110 c C 2.095 176.129 174.090 -0.093 0.000 1.388 110 c CA 0.477 56.708 56.329 -0.163 0.000 1.777 110 c CB -0.642 41.815 42.510 -0.089 0.000 1.882 110 c HN 0.455 nan 8.230 nan 0.000 0.520 111 E N 0.176 120.335 120.200 -0.068 0.000 2.166 111 E HA -0.055 4.295 4.350 0.000 0.000 0.192 111 E C 2.178 178.769 176.600 -0.014 0.000 0.967 111 E CA 0.564 56.944 56.400 -0.033 0.000 0.840 111 E CB -0.033 29.650 29.700 -0.028 0.000 0.795 111 E HN 0.422 nan 8.360 nan 0.000 0.470 112 V N 1.267 121.167 119.914 -0.024 0.000 2.287 112 V HA -0.180 3.940 4.120 0.000 0.000 0.248 112 V C 0.904 177.038 176.094 0.066 0.000 1.053 112 V CA 1.206 63.506 62.300 0.000 0.000 1.027 112 V CB -0.166 31.646 31.823 -0.017 0.000 0.646 112 V HN 0.206 nan 8.190 nan 0.000 0.447 113 F N 2.473 122.335 119.950 -0.148 0.000 2.686 113 F HA 0.536 5.063 4.527 0.000 0.000 0.365 113 F C -2.990 172.732 175.800 -0.130 0.000 1.196 113 F CA -4.048 53.870 58.000 -0.137 0.000 1.198 113 F CB 0.566 39.471 39.000 -0.158 0.000 1.454 113 F HN 0.097 nan 8.300 nan 0.000 0.539 114 P HA 0.312 nan 4.420 nan 0.000 0.267 114 P C 0.665 177.947 177.300 -0.030 0.000 1.209 114 P CA 1.176 64.290 63.100 0.023 0.000 0.763 114 P CB 0.642 32.371 31.700 0.047 0.000 0.816 115 G N 2.030 110.693 108.800 -0.229 0.000 2.159 115 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 115 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 115 G C 0.863 175.328 174.900 -0.726 0.000 0.986 115 G CA 0.039 44.965 45.100 -0.291 0.000 0.651 115 G HN 0.509 nan 8.290 nan 0.000 0.523 116 V N 0.412 119.612 119.914 -1.190 0.000 2.392 116 V HA -0.091 4.029 4.120 0.000 0.000 0.249 116 V C 1.696 177.520 176.094 -0.450 0.000 1.059 116 V CA 2.022 63.547 62.300 -1.292 0.000 1.051 116 V CB -0.349 30.898 31.823 -0.961 0.000 0.658 116 V HN 0.710 nan 8.190 nan 0.000 0.455 117 c N 1.946 120.386 118.600 -0.266 0.000 2.281 117 c HA 0.288 4.858 4.570 0.000 0.000 0.336 117 c C 1.742 175.771 174.090 -0.103 0.000 1.217 117 c CA -0.720 55.550 56.329 -0.098 0.000 1.730 117 c CB -0.053 42.438 42.510 -0.032 0.000 2.338 117 c HN 0.538 nan 8.230 nan 0.000 0.521 118 K N 2.301 122.661 120.400 -0.066 0.000 2.057 118 K HA -0.121 4.199 4.320 0.000 0.000 0.207 118 K C 0.974 177.556 176.600 -0.030 0.000 1.049 118 K CA 1.508 57.768 56.287 -0.044 0.000 0.931 118 K CB 0.040 32.532 32.500 -0.013 0.000 0.714 118 K HN 0.820 nan 8.250 nan 0.000 0.440 119 N N -0.654 118.033 118.700 -0.022 0.000 2.466 119 N HA 0.134 4.874 4.740 0.000 0.000 0.272 119 N C -0.297 175.204 175.510 -0.015 0.000 1.455 119 N CA -0.266 52.775 53.050 -0.015 0.000 0.875 119 N CB 0.942 39.425 38.487 -0.008 0.000 1.372 119 N HN 0.074 nan 8.380 nan 0.000 0.492 120 G N -0.238 108.551 108.800 -0.019 0.000 3.022 120 G HA2 0.611 4.571 3.960 0.000 0.000 0.284 120 G HA3 0.611 4.571 3.960 0.000 0.000 0.284 120 G C -1.748 173.142 174.900 -0.017 0.000 1.375 120 G CA -0.782 44.310 45.100 -0.014 0.000 0.902 120 G HN 0.184 nan 8.290 nan 0.000 0.538 121 L N 0.490 121.708 121.223 -0.009 0.000 2.272 121 L HA 0.601 4.941 4.340 0.000 0.000 0.289 121 L C 0.273 177.147 176.870 0.006 0.000 1.032 121 L CA -0.851 53.984 54.840 -0.008 0.000 0.810 121 L CB 0.909 42.966 42.059 -0.004 0.000 1.205 121 L HN 0.562 nan 8.230 nan 0.000 0.422 122 c N 5.631 124.230 118.600 -0.001 0.000 2.632 122 c HA 0.545 5.115 4.570 0.000 0.000 0.415 122 c C 0.091 174.208 174.090 0.044 0.000 1.332 122 c CA -0.365 55.985 56.329 0.034 0.000 1.874 122 c CB -0.495 41.992 42.510 -0.037 0.000 2.596 122 c HN 0.642 nan 8.230 nan 0.000 0.590 123 V N 7.481 127.449 119.914 0.090 0.000 2.443 123 V HA 0.292 4.412 4.120 0.000 0.000 0.293 123 V C 0.052 176.207 176.094 0.101 0.000 1.021 123 V CA -0.500 61.838 62.300 0.064 0.000 0.848 123 V CB 1.518 33.365 31.823 0.040 0.000 0.998 123 V HN 0.918 nan 8.190 nan 0.000 0.424 124 N N 3.346 122.087 118.700 0.068 0.000 2.508 124 N HA 0.441 5.181 4.740 0.000 0.000 0.264 124 N C -0.036 175.507 175.510 0.055 0.000 1.216 124 N CA 0.316 53.412 53.050 0.077 0.000 0.943 124 N CB 1.216 39.719 38.487 0.026 0.000 1.113 124 N HN 0.908 nan 8.380 nan 0.000 0.447 125 T N -0.337 114.250 114.554 0.054 0.000 2.887 125 T HA 0.397 4.747 4.350 0.000 0.000 0.292 125 T C -0.273 174.421 174.700 -0.010 0.000 1.087 125 T CA -1.031 61.081 62.100 0.019 0.000 1.009 125 T CB 0.959 69.833 68.868 0.010 0.000 1.203 125 T HN 0.513 nan 8.240 nan 0.000 0.518 126 R N 0.187 120.684 120.500 -0.005 0.000 2.288 126 R HA 0.436 4.776 4.340 0.000 0.000 0.330 126 R C 1.359 177.619 176.300 -0.067 0.000 1.069 126 R CA 1.304 57.389 56.100 -0.025 0.000 0.941 126 R CB -0.605 29.735 30.300 0.067 0.000 0.998 126 R HN 1.261 nan 8.270 nan 0.000 0.452 127 G N 1.654 110.231 108.800 -0.372 0.000 2.241 127 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 127 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 127 G C 0.085 174.900 174.900 -0.143 0.000 0.998 127 G CA 0.269 45.114 45.100 -0.424 0.000 0.621 127 G HN 0.734 nan 8.290 nan 0.000 0.519 128 S N -1.413 114.253 115.700 -0.057 0.000 3.287 128 S HA 0.907 5.377 4.470 0.000 0.000 0.324 128 S C -1.224 173.474 174.600 0.163 0.000 1.205 128 S CA 0.425 58.648 58.200 0.039 0.000 1.020 128 S CB 0.872 64.040 63.200 -0.053 0.000 1.398 128 S HN 1.730 nan 8.310 nan 0.000 0.679 129 F N 0.444 120.369 119.950 -0.042 0.000 2.817 129 F HA 0.816 5.343 4.527 0.000 0.000 0.317 129 F C -1.500 174.282 175.800 -0.030 0.000 1.168 129 F CA -1.006 56.971 58.000 -0.039 0.000 0.911 129 F CB 0.932 39.908 39.000 -0.041 0.000 1.337 129 F HN 0.738 nan 8.300 nan 0.000 0.464 130 K N 0.394 120.776 120.400 -0.030 0.000 2.536 130 K HA 0.786 5.106 4.320 0.000 0.000 0.269 130 K C -2.123 174.504 176.600 0.045 0.000 0.965 130 K CA -0.810 55.391 56.287 -0.145 0.000 0.860 130 K CB 1.944 34.379 32.500 -0.109 0.000 1.423 130 K HN 0.834 nan 8.250 nan 0.000 0.438 131 c N 1.674 120.273 118.600 -0.002 0.000 2.273 131 c HA 0.331 4.901 4.570 0.000 0.000 0.328 131 c C -0.248 173.844 174.090 0.003 0.000 1.275 131 c CA -0.370 55.979 56.329 0.034 0.000 1.704 131 c CB 0.366 42.893 42.510 0.029 0.000 2.326 131 c HN 0.834 nan 8.230 nan 0.000 0.517 132 Q N 2.226 122.030 119.800 0.008 0.000 2.278 132 Q HA 0.448 4.788 4.340 0.000 0.000 0.257 132 Q C -0.737 175.261 176.000 -0.003 0.000 0.928 132 Q CA -0.233 55.569 55.803 -0.001 0.000 0.932 132 Q CB 0.658 29.397 28.738 0.001 0.000 1.221 132 Q HN 0.866 nan 8.270 nan 0.000 0.434 133 c N 5.339 123.936 118.600 -0.006 0.000 2.382 133 c HA 0.527 5.097 4.570 0.000 0.000 0.363 133 c C -1.924 172.163 174.090 -0.006 0.000 1.213 133 c CA -1.203 55.123 56.329 -0.006 0.000 2.363 133 c CB 0.236 42.742 42.510 -0.008 0.000 2.397 133 c HN 0.778 nan 8.230 nan 0.000 0.573 134 P HA 0.106 nan 4.420 nan 0.000 0.269 134 P C -0.454 176.844 177.300 -0.004 0.000 1.215 134 P CA 0.170 63.267 63.100 -0.005 0.000 0.780 134 P CB 0.288 31.985 31.700 -0.004 0.000 0.898 135 S N 1.256 116.954 115.700 -0.004 0.000 2.575 135 S HA 0.274 4.744 4.470 0.000 0.000 0.295 135 S C 1.525 176.123 174.600 -0.003 0.000 1.267 135 S CA 1.171 59.368 58.200 -0.004 0.000 1.074 135 S CB -0.734 62.464 63.200 -0.003 0.000 0.829 135 S HN 0.923 nan 8.310 nan 0.000 0.497 136 G N 2.644 111.442 108.800 -0.004 0.000 2.195 136 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 136 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 136 G C -0.018 174.880 174.900 -0.004 0.000 0.984 136 G CA 0.065 45.163 45.100 -0.003 0.000 0.633 136 G HN 0.571 nan 8.290 nan 0.000 0.525 137 M N 1.244 120.842 119.600 -0.004 0.000 2.537 137 M HA 0.633 5.113 4.480 0.000 0.000 0.324 137 M C 0.520 176.817 176.300 -0.006 0.000 1.187 137 M CA -0.103 55.194 55.300 -0.005 0.000 0.993 137 M CB 2.100 34.697 32.600 -0.004 0.000 1.666 137 M HN 0.372 nan 8.290 nan 0.000 0.461 138 T N -0.818 113.732 114.554 -0.006 0.000 2.887 138 T HA 0.717 5.067 4.350 0.000 0.000 0.292 138 T C -0.471 174.223 174.700 -0.009 0.000 1.087 138 T CA -1.064 61.031 62.100 -0.009 0.000 1.009 138 T CB 1.110 69.973 68.868 -0.008 0.000 1.203 138 T HN 0.530 nan 8.240 nan 0.000 0.518 139 L N 2.233 123.448 121.223 -0.013 0.000 2.418 139 L HA 0.365 4.705 4.340 0.000 0.000 0.265 139 L C 0.988 177.852 176.870 -0.011 0.000 1.143 139 L CA -0.899 53.932 54.840 -0.014 0.000 0.809 139 L CB 0.550 42.595 42.059 -0.024 0.000 1.124 139 L HN 0.851 nan 8.230 nan 0.000 0.456 140 D N 1.748 122.144 120.400 -0.008 0.000 2.414 140 D HA 0.058 4.698 4.640 0.000 0.000 0.259 140 D C 0.851 177.146 176.300 -0.007 0.000 1.269 140 D CA -0.008 53.989 54.000 -0.004 0.000 1.028 140 D CB 1.021 41.822 40.800 0.002 0.000 1.093 140 D HN 0.534 nan 8.370 nan 0.000 0.545 141 A N -0.219 122.599 122.820 -0.003 0.000 1.972 141 A HA -0.158 4.162 4.320 0.000 0.000 0.219 141 A C 2.174 179.755 177.584 -0.006 0.000 1.169 141 A CA 2.642 54.676 52.037 -0.005 0.000 0.635 141 A CB -1.284 17.716 19.000 0.000 0.000 0.810 141 A HN 0.784 nan 8.150 nan 0.000 0.446 142 T N -4.408 110.147 114.554 0.001 0.000 3.055 142 T HA 0.333 4.683 4.350 0.000 0.000 0.265 142 T C 1.557 176.252 174.700 -0.008 0.000 1.111 142 T CA 1.215 63.319 62.100 0.007 0.000 1.118 142 T CB -0.211 68.673 68.868 0.027 0.000 0.909 142 T HN 1.723 nan 8.240 nan 0.000 0.501 143 G N 1.857 110.645 108.800 -0.020 0.000 2.179 143 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 143 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 143 G C 1.059 175.944 174.900 -0.024 0.000 0.977 143 G CA 0.265 45.339 45.100 -0.044 0.000 0.641 143 G HN 0.538 nan 8.290 nan 0.000 0.533 144 R N -0.507 119.998 120.500 0.009 0.000 2.334 144 R HA 0.422 4.762 4.340 0.000 0.000 0.212 144 R C 0.810 177.116 176.300 0.011 0.000 0.897 144 R CA 0.259 56.376 56.100 0.029 0.000 1.056 144 R CB 0.621 30.953 30.300 0.053 0.000 1.046 144 R HN 0.494 nan 8.270 nan 0.000 0.513 145 I N 0.660 121.233 120.570 0.006 0.000 2.498 145 I HA 0.251 4.421 4.170 0.000 0.000 0.290 145 I C -0.379 175.737 176.117 -0.002 0.000 1.032 145 I CA -0.845 60.457 61.300 0.003 0.000 1.073 145 I CB 2.503 40.508 38.000 0.008 0.000 1.251 145 I HN -0.150 nan 8.210 nan 0.000 0.426 146 c N 6.594 125.193 118.600 -0.003 0.000 2.365 146 c HA 0.770 5.340 4.570 0.000 0.000 0.351 146 c C 0.140 174.229 174.090 -0.003 0.000 1.240 146 c CA -0.409 55.917 56.329 -0.004 0.000 2.062 146 c CB 0.430 42.937 42.510 -0.006 0.000 2.387 146 c HN 0.598 nan 8.230 nan 0.000 0.537 147 L N 0.000 121.221 121.223 -0.003 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 147 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502