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 2v02_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MM 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.910 176.870 0.066 0.000 1.165 4 L CA 0.000 54.879 54.840 0.064 0.000 0.813 4 L CB 0.000 42.089 42.059 0.050 0.000 0.961 5 T N -0.546 114.059 114.554 0.086 0.000 2.893 5 T HA 0.276 4.650 4.350 0.040 0.000 0.291 5 T C 0.702 175.454 174.700 0.086 0.000 1.028 5 T CA -0.440 61.703 62.100 0.071 0.000 0.995 5 T CB 2.769 71.671 68.868 0.057 0.000 1.051 5 T HN 0.064 nan 8.240 nan 0.000 0.470 6 E N 0.981 121.222 120.200 0.068 0.000 2.153 6 E HA -0.167 4.207 4.350 0.040 0.000 0.194 6 E C 1.802 178.446 176.600 0.072 0.000 0.988 6 E CA 0.870 57.313 56.400 0.072 0.000 0.811 6 E CB 0.225 29.956 29.700 0.051 0.000 0.746 6 E HN 0.708 nan 8.360 nan 0.000 0.466 7 E N 1.248 121.480 120.200 0.054 0.000 2.031 7 E HA -0.265 4.109 4.350 0.040 0.000 0.193 7 E C 2.108 178.736 176.600 0.047 0.000 0.994 7 E CA 1.190 57.614 56.400 0.040 0.000 0.800 7 E CB 0.073 29.786 29.700 0.023 0.000 0.752 7 E HN 0.268 nan 8.360 nan 0.000 0.447 8 Q N 0.055 119.893 119.800 0.063 0.000 2.084 8 Q HA -0.166 4.198 4.340 0.040 0.000 0.202 8 Q C 2.376 178.502 176.000 0.210 0.000 0.978 8 Q CA 1.521 57.366 55.803 0.070 0.000 0.844 8 Q CB -0.100 28.716 28.738 0.130 0.000 0.898 8 Q HN 0.433 nan 8.270 nan 0.000 0.426 9 I N 0.372 121.103 120.570 0.268 0.000 2.286 9 I HA -0.273 3.921 4.170 0.040 0.000 0.248 9 I C 2.367 178.714 176.117 0.384 0.000 1.115 9 I CA 0.936 62.476 61.300 0.400 0.000 1.392 9 I CB -0.344 37.835 38.000 0.297 0.000 1.065 9 I HN 0.152 nan 8.210 nan 0.000 0.418 10 A N 0.469 123.403 122.820 0.190 0.000 1.898 10 A HA -0.203 4.141 4.320 0.040 0.000 0.216 10 A C 2.193 179.837 177.584 0.101 0.000 1.181 10 A CA 1.521 53.620 52.037 0.103 0.000 0.620 10 A CB -0.523 18.506 19.000 0.048 0.000 0.819 10 A HN 0.419 nan 8.150 nan 0.000 0.442 11 E N -0.968 119.266 120.200 0.057 0.000 2.058 11 E HA -0.200 4.174 4.350 0.040 0.000 0.194 11 E C 1.573 178.209 176.600 0.059 0.000 0.997 11 E CA 1.481 57.863 56.400 -0.030 0.000 0.801 11 E CB -0.329 29.247 29.700 -0.206 0.000 0.746 11 E HN 0.668 nan 8.360 nan 0.000 0.450 12 F N 1.075 121.195 119.950 0.283 0.000 2.365 12 F HA -0.090 4.456 4.527 0.031 0.000 0.300 12 F C 2.251 178.391 175.800 0.566 0.000 1.090 12 F CA 0.851 59.124 58.000 0.457 0.000 1.408 12 F CB -0.196 39.070 39.000 0.443 0.000 1.060 12 F HN -0.121 nan 8.300 nan 0.000 0.534 13 K N 0.911 121.597 120.400 0.478 0.000 2.001 13 K HA -0.158 4.186 4.320 0.040 0.000 0.208 13 K C 1.912 178.597 176.600 0.141 0.000 1.048 13 K CA 1.641 57.953 56.287 0.042 0.000 0.932 13 K CB -0.367 31.981 32.500 -0.254 0.000 0.715 13 K HN 0.208 nan 8.250 nan 0.000 0.437 14 E N -0.294 119.980 120.200 0.123 0.000 2.114 14 E HA -0.268 4.106 4.350 0.040 0.000 0.199 14 E C 1.935 178.621 176.600 0.144 0.000 1.008 14 E CA 1.315 57.773 56.400 0.097 0.000 0.810 14 E CB -0.265 29.473 29.700 0.065 0.000 0.739 14 E HN 0.458 nan 8.360 nan 0.000 0.456 15 A N 0.967 123.944 122.820 0.261 0.000 1.883 15 A HA -0.220 4.124 4.320 0.040 0.000 0.217 15 A C 2.003 179.785 177.584 0.330 0.000 1.186 15 A CA 1.423 53.686 52.037 0.376 0.000 0.624 15 A CB -0.856 18.533 19.000 0.648 0.000 0.822 15 A HN 0.373 nan 8.150 nan 0.000 0.444 16 F N 1.225 121.134 119.950 -0.068 0.000 2.171 16 F HA -0.156 4.393 4.527 0.036 0.000 0.300 16 F C 2.524 178.267 175.800 -0.095 0.000 1.090 16 F CA 1.808 59.530 58.000 -0.464 0.000 1.293 16 F CB -0.269 38.437 39.000 -0.490 0.000 1.013 16 F HN 0.191 nan 8.300 nan 0.000 0.486 17 S N 0.546 116.265 115.700 0.031 0.000 2.400 17 S HA -0.189 4.305 4.470 0.040 0.000 0.232 17 S C 1.872 176.395 174.600 -0.128 0.000 1.025 17 S CA 1.270 59.442 58.200 -0.048 0.000 0.993 17 S CB -0.617 62.587 63.200 0.006 0.000 0.808 17 S HN 0.409 nan 8.310 nan 0.000 0.478 18 L N 0.569 121.709 121.223 -0.138 0.000 2.131 18 L HA 0.030 4.394 4.340 0.040 0.000 0.210 18 L C 1.601 178.258 176.870 -0.354 0.000 1.092 18 L CA 1.709 56.398 54.840 -0.252 0.000 0.759 18 L CB -0.568 41.295 42.059 -0.326 0.000 0.903 18 L HN 0.223 nan 8.230 nan 0.000 0.435 19 F N -0.773 119.030 119.950 -0.244 0.000 2.149 19 F HA -0.015 4.533 4.527 0.036 0.000 0.294 19 F C 1.275 176.879 175.800 -0.327 0.000 1.095 19 F CA 0.714 58.556 58.000 -0.265 0.000 1.276 19 F CB -0.592 38.225 39.000 -0.306 0.000 1.023 19 F HN -0.018 nan 8.300 nan 0.000 0.480 20 D N 1.284 121.482 120.400 -0.337 0.000 2.489 20 D HA -0.016 4.648 4.640 0.040 0.000 0.237 20 D C 1.147 177.360 176.300 -0.144 0.000 1.212 20 D CA 0.212 54.034 54.000 -0.297 0.000 1.058 20 D CB 0.202 40.747 40.800 -0.425 0.000 1.098 20 D HN -0.026 nan 8.370 nan 0.000 0.509 21 K N 1.571 121.915 120.400 -0.095 0.000 2.057 21 K HA -0.108 4.236 4.320 0.040 0.000 0.206 21 K C 1.148 177.720 176.600 -0.047 0.000 1.050 21 K CA 0.958 57.203 56.287 -0.069 0.000 0.935 21 K CB -0.009 32.459 32.500 -0.053 0.000 0.715 21 K HN 0.514 nan 8.250 nan 0.000 0.439 22 D N -0.729 119.650 120.400 -0.034 0.000 2.328 22 D HA 0.034 4.698 4.640 0.040 0.000 0.221 22 D C 0.911 177.205 176.300 -0.009 0.000 1.072 22 D CA 0.593 54.582 54.000 -0.018 0.000 0.850 22 D CB -0.126 40.669 40.800 -0.009 0.000 0.922 22 D HN 0.212 nan 8.370 nan 0.000 0.516 23 G N 2.240 111.032 108.800 -0.013 0.000 2.198 23 G HA2 -0.312 3.672 3.960 0.040 0.000 0.260 23 G HA3 -0.312 3.672 3.960 0.040 0.000 0.260 23 G C 0.472 175.394 174.900 0.036 0.000 1.025 23 G CA 0.526 45.632 45.100 0.010 0.000 0.769 23 G HN 0.574 nan 8.290 nan 0.000 0.507 24 D N -0.314 120.112 120.400 0.043 0.000 2.328 24 D HA 0.333 4.997 4.640 0.040 0.000 0.221 24 D C 1.685 178.044 176.300 0.099 0.000 1.072 24 D CA 0.463 54.497 54.000 0.056 0.000 0.850 24 D CB -0.548 40.277 40.800 0.042 0.000 0.922 24 D HN 1.516 nan 8.370 nan 0.000 0.516 25 G N 0.390 109.293 108.800 0.172 0.000 2.159 25 G HA2 -0.238 3.746 3.960 0.040 0.000 0.256 25 G HA3 -0.238 3.746 3.960 0.040 0.000 0.256 25 G C 0.341 175.465 174.900 0.374 0.000 0.977 25 G CA 0.648 45.910 45.100 0.269 0.000 0.652 25 G HN 0.883 nan 8.290 nan 0.000 0.531 26 T N -1.783 112.945 114.554 0.289 0.000 2.903 26 T HA 0.742 5.116 4.350 0.040 0.000 0.299 26 T C -0.448 174.308 174.700 0.094 0.000 1.093 26 T CA -0.910 61.338 62.100 0.246 0.000 1.002 26 T CB 2.482 71.431 68.868 0.135 0.000 1.127 26 T HN 0.616 nan 8.240 nan 0.000 0.488 27 I N 3.322 123.934 120.570 0.070 0.000 2.355 27 I HA 0.364 4.558 4.170 0.040 0.000 0.288 27 I C 1.005 177.140 176.117 0.029 0.000 0.999 27 I CA -0.769 60.515 61.300 -0.025 0.000 1.163 27 I CB 1.815 39.763 38.000 -0.086 0.000 1.316 27 I HN 0.933 nan 8.210 nan 0.000 0.454 28 T N 0.029 114.597 114.554 0.023 0.000 2.847 28 T HA 0.153 4.527 4.350 0.040 0.000 0.279 28 T C 1.455 176.175 174.700 0.032 0.000 0.984 28 T CA -0.040 62.077 62.100 0.029 0.000 0.988 28 T CB 1.343 70.224 68.868 0.023 0.000 1.040 28 T HN 0.735 nan 8.240 nan 0.000 0.528 29 T N -0.350 114.222 114.554 0.029 0.000 2.720 29 T HA -0.173 4.201 4.350 0.040 0.000 0.268 29 T C 1.616 176.336 174.700 0.034 0.000 1.037 29 T CA 1.154 63.273 62.100 0.031 0.000 1.144 29 T CB -0.612 68.270 68.868 0.024 0.000 0.864 29 T HN 0.686 nan 8.240 nan 0.000 0.444 30 K N 1.557 121.973 120.400 0.026 0.000 2.057 30 K HA 0.002 4.346 4.320 0.040 0.000 0.207 30 K C 2.495 179.112 176.600 0.028 0.000 1.049 30 K CA 1.557 57.858 56.287 0.023 0.000 0.931 30 K CB -0.282 32.227 32.500 0.015 0.000 0.714 30 K HN 0.523 nan 8.250 nan 0.000 0.440 31 E N 0.479 120.697 120.200 0.029 0.000 2.110 31 E HA -0.168 4.206 4.350 0.040 0.000 0.193 31 E C 1.903 178.554 176.600 0.084 0.000 0.988 31 E CA 0.869 57.290 56.400 0.034 0.000 0.804 31 E CB -0.117 29.594 29.700 0.018 0.000 0.745 31 E HN 0.121 nan 8.360 nan 0.000 0.458 32 L N 0.517 121.805 121.223 0.108 0.000 2.093 32 L HA -0.028 4.336 4.340 0.040 0.000 0.208 32 L C 2.103 179.043 176.870 0.117 0.000 1.085 32 L CA 1.966 56.906 54.840 0.168 0.000 0.755 32 L CB -0.674 41.453 42.059 0.113 0.000 0.904 32 L HN 0.074 nan 8.230 nan 0.000 0.435 33 G N -1.834 107.007 108.800 0.069 0.000 2.402 33 G HA2 -0.227 3.757 3.960 0.040 0.000 0.216 33 G HA3 -0.227 3.757 3.960 0.040 0.000 0.216 33 G C 1.429 176.349 174.900 0.034 0.000 1.162 33 G CA 1.100 46.227 45.100 0.046 0.000 0.777 33 G HN 0.414 nan 8.290 nan 0.000 0.539 34 T N 0.895 115.464 114.554 0.025 0.000 2.708 34 T HA -0.122 4.252 4.350 0.040 0.000 0.266 34 T C 2.538 177.234 174.700 -0.007 0.000 1.037 34 T CA 1.305 63.407 62.100 0.004 0.000 1.146 34 T CB -0.332 68.531 68.868 -0.008 0.000 0.865 34 T HN 0.045 nan 8.240 nan 0.000 0.435 35 V N 1.751 121.663 119.914 -0.003 0.000 2.343 35 V HA -0.167 3.977 4.120 0.040 0.000 0.247 35 V C 2.590 178.681 176.094 -0.005 0.000 1.051 35 V CA 1.436 63.708 62.300 -0.048 0.000 1.036 35 V CB -0.537 31.223 31.823 -0.105 0.000 0.654 35 V HN 0.472 nan 8.190 nan 0.000 0.451 36 M N -0.709 118.920 119.600 0.049 0.000 2.175 36 M HA -0.105 4.399 4.480 0.040 0.000 0.264 36 M C 2.264 178.579 176.300 0.025 0.000 1.063 36 M CA 1.603 56.935 55.300 0.053 0.000 1.119 36 M CB -0.918 31.724 32.600 0.071 0.000 1.377 36 M HN 0.283 nan 8.290 nan 0.000 0.415 37 R N -0.443 120.067 120.500 0.016 0.000 2.235 37 R HA 0.020 4.384 4.340 0.040 0.000 0.213 37 R C 2.130 178.427 176.300 -0.004 0.000 1.059 37 R CA 0.765 56.869 56.100 0.007 0.000 0.997 37 R CB -0.149 30.154 30.300 0.006 0.000 0.884 37 R HN 0.298 nan 8.270 nan 0.000 0.462 38 S N 0.954 116.646 115.700 -0.013 0.000 2.453 38 S HA 0.007 4.501 4.470 0.040 0.000 0.231 38 S C 1.339 175.928 174.600 -0.019 0.000 1.005 38 S CA 0.765 58.950 58.200 -0.024 0.000 0.949 38 S CB 0.119 63.292 63.200 -0.046 0.000 0.774 38 S HN 0.229 nan 8.310 nan 0.000 0.510 39 L N 0.878 122.096 121.223 -0.009 0.000 2.928 39 L HA 0.345 4.709 4.340 0.040 0.000 0.246 39 L C 1.450 178.322 176.870 0.004 0.000 1.239 39 L CA -0.058 54.781 54.840 -0.002 0.000 1.035 39 L CB -0.136 41.927 42.059 0.007 0.000 1.360 39 L HN 0.389 nan 8.230 nan 0.000 0.529 40 G N -0.409 108.392 108.800 0.002 0.000 2.196 40 G HA2 -0.311 3.673 3.960 0.040 0.000 0.268 40 G HA3 -0.311 3.673 3.960 0.040 0.000 0.268 40 G C 0.351 175.256 174.900 0.008 0.000 0.975 40 G CA 0.133 45.235 45.100 0.004 0.000 0.648 40 G HN 0.492 nan 8.290 nan 0.000 0.538 41 Q N -0.019 119.789 119.800 0.013 0.000 2.274 41 Q HA 0.410 4.774 4.340 0.040 0.000 0.256 41 Q C -0.376 175.635 176.000 0.017 0.000 0.927 41 Q CA -0.491 55.322 55.803 0.017 0.000 0.939 41 Q CB 1.074 29.828 28.738 0.026 0.000 1.201 41 Q HN 0.212 nan 8.270 nan 0.000 0.426 42 N N 4.085 122.793 118.700 0.014 0.000 2.936 42 N HA 0.244 5.008 4.740 0.040 0.000 0.243 42 N C -2.507 173.013 175.510 0.015 0.000 1.149 42 N CA -1.644 51.414 53.050 0.014 0.000 0.914 42 N CB 0.743 39.236 38.487 0.010 0.000 1.179 42 N HN 0.330 nan 8.380 nan 0.000 0.502 43 P HA 0.262 nan 4.420 nan 0.000 0.286 43 P C -0.230 177.080 177.300 0.017 0.000 1.261 43 P CA -0.374 62.738 63.100 0.019 0.000 0.821 43 P CB 0.779 32.494 31.700 0.026 0.000 1.013 44 T N -1.687 112.875 114.554 0.014 0.000 2.856 44 T HA 0.027 4.401 4.350 0.040 0.000 0.306 44 T C 1.254 175.962 174.700 0.014 0.000 1.062 44 T CA -0.207 61.900 62.100 0.012 0.000 1.083 44 T CB 0.727 69.601 68.868 0.010 0.000 0.984 44 T HN 0.453 nan 8.240 nan 0.000 0.542 45 E N 1.375 121.582 120.200 0.012 0.000 2.130 45 E HA -0.167 4.207 4.350 0.040 0.000 0.196 45 E C 2.143 178.750 176.600 0.012 0.000 0.998 45 E CA 1.907 58.315 56.400 0.013 0.000 0.806 45 E CB -0.896 28.811 29.700 0.011 0.000 0.738 45 E HN 0.821 nan 8.360 nan 0.000 0.459 46 A N 0.111 122.937 122.820 0.010 0.000 2.016 46 A HA -0.066 4.278 4.320 0.040 0.000 0.217 46 A C 2.003 179.593 177.584 0.010 0.000 1.162 46 A CA 1.210 53.252 52.037 0.009 0.000 0.662 46 A CB -0.362 18.642 19.000 0.007 0.000 0.812 46 A HN 0.325 nan 8.150 nan 0.000 0.450 47 E N -0.155 120.051 120.200 0.011 0.000 2.106 47 E HA -0.104 4.270 4.350 0.040 0.000 0.192 47 E C 1.799 178.408 176.600 0.015 0.000 0.984 47 E CA 0.953 57.360 56.400 0.012 0.000 0.806 47 E CB -0.211 29.497 29.700 0.014 0.000 0.750 47 E HN 0.627 nan 8.360 nan 0.000 0.458 48 L N 0.608 121.842 121.223 0.019 0.000 2.093 48 L HA -0.207 4.157 4.340 0.040 0.000 0.208 48 L C 2.611 179.492 176.870 0.018 0.000 1.085 48 L CA 0.872 55.726 54.840 0.023 0.000 0.755 48 L CB -0.201 41.874 42.059 0.027 0.000 0.904 48 L HN 0.094 nan 8.230 nan 0.000 0.435 49 Q N 0.233 120.041 119.800 0.014 0.000 2.119 49 Q HA -0.198 4.166 4.340 0.040 0.000 0.201 49 Q C 1.716 177.721 176.000 0.008 0.000 0.972 49 Q CA 1.663 57.473 55.803 0.012 0.000 0.847 49 Q CB -0.118 28.626 28.738 0.010 0.000 0.903 49 Q HN 0.404 nan 8.270 nan 0.000 0.433 50 D N -0.634 119.770 120.400 0.006 0.000 2.097 50 D HA -0.163 4.501 4.640 0.040 0.000 0.195 50 D C 1.833 178.133 176.300 -0.001 0.000 0.989 50 D CA 1.403 55.405 54.000 0.002 0.000 0.827 50 D CB -0.222 40.579 40.800 0.002 0.000 0.966 50 D HN 0.365 nan 8.370 nan 0.000 0.456 51 M N 0.106 119.707 119.600 0.002 0.000 2.117 51 M HA -0.129 4.375 4.480 0.040 0.000 0.262 51 M C 2.136 178.431 176.300 -0.008 0.000 1.065 51 M CA 0.934 56.232 55.300 -0.004 0.000 1.114 51 M CB -0.067 32.536 32.600 0.005 0.000 1.361 51 M HN 0.002 nan 8.290 nan 0.000 0.408 52 I N 0.726 121.297 120.570 0.001 0.000 2.179 52 I HA -0.295 3.899 4.170 0.040 0.000 0.242 52 I C 1.816 177.934 176.117 0.001 0.000 1.088 52 I CA 1.844 63.147 61.300 0.005 0.000 1.357 52 I CB -1.544 36.465 38.000 0.015 0.000 1.051 52 I HN 0.461 nan 8.210 nan 0.000 0.409 53 N N 0.415 119.115 118.700 0.000 0.000 2.149 53 N HA -0.240 4.524 4.740 0.040 0.000 0.188 53 N C 1.855 177.358 175.510 -0.011 0.000 1.019 53 N CA 0.982 54.030 53.050 -0.003 0.000 0.857 53 N CB -0.138 38.347 38.487 -0.002 0.000 0.997 53 N HN 0.420 nan 8.380 nan 0.000 0.426 54 E N 0.814 121.004 120.200 -0.016 0.000 2.085 54 E HA -0.179 4.195 4.350 0.040 0.000 0.194 54 E C 1.618 178.196 176.600 -0.036 0.000 0.994 54 E CA 1.191 57.575 56.400 -0.026 0.000 0.801 54 E CB 0.246 29.929 29.700 -0.030 0.000 0.743 54 E HN 0.174 nan 8.360 nan 0.000 0.453 55 V N 0.604 120.497 119.914 -0.035 0.000 2.992 55 V HA -0.087 4.057 4.120 0.040 0.000 0.250 55 V C 0.848 176.928 176.094 -0.022 0.000 1.090 55 V CA 0.815 63.089 62.300 -0.044 0.000 1.101 55 V CB -0.140 31.654 31.823 -0.049 0.000 0.743 55 V HN 0.183 nan 8.190 nan 0.000 0.468 56 D N 1.274 121.671 120.400 -0.006 0.000 2.429 56 D HA 0.229 4.893 4.640 0.040 0.000 0.253 56 D C 1.258 177.555 176.300 -0.006 0.000 1.294 56 D CA 0.639 54.642 54.000 0.005 0.000 1.063 56 D CB 0.970 41.777 40.800 0.013 0.000 1.096 56 D HN 0.239 nan 8.370 nan 0.000 0.516 57 A N 3.769 126.581 122.820 -0.013 0.000 1.969 57 A HA -0.169 4.175 4.320 0.040 0.000 0.218 57 A C 1.636 179.212 177.584 -0.013 0.000 1.169 57 A CA 1.490 53.515 52.037 -0.020 0.000 0.635 57 A CB -0.168 18.813 19.000 -0.032 0.000 0.810 57 A HN 0.627 nan 8.150 nan 0.000 0.445 58 D N -2.664 117.732 120.400 -0.006 0.000 2.349 58 D HA 0.294 4.958 4.640 0.040 0.000 0.214 58 D C 1.122 177.422 176.300 0.001 0.000 1.063 58 D CA 0.733 54.731 54.000 -0.003 0.000 0.847 58 D CB -0.580 40.219 40.800 -0.000 0.000 0.933 58 D HN 0.689 nan 8.370 nan 0.000 0.513 59 G N 1.829 110.630 108.800 0.002 0.000 2.168 59 G HA2 -0.402 3.582 3.960 0.040 0.000 0.257 59 G HA3 -0.402 3.582 3.960 0.040 0.000 0.257 59 G C 0.933 175.838 174.900 0.009 0.000 0.997 59 G CA 0.592 45.694 45.100 0.004 0.000 0.708 59 G HN 0.583 nan 8.290 nan 0.000 0.520 60 N N 0.395 119.102 118.700 0.013 0.000 2.467 60 N HA 0.301 5.065 4.740 0.040 0.000 0.184 60 N C 1.736 177.258 175.510 0.020 0.000 1.106 60 N CA 1.485 54.545 53.050 0.016 0.000 0.892 60 N CB -0.253 38.245 38.487 0.019 0.000 0.969 60 N HN 1.651 nan 8.380 nan 0.000 0.454 61 G N -0.961 107.851 108.800 0.021 0.000 2.238 61 G HA2 -0.223 3.761 3.960 0.040 0.000 0.217 61 G HA3 -0.223 3.761 3.960 0.040 0.000 0.217 61 G C 0.111 175.029 174.900 0.029 0.000 0.996 61 G CA 0.378 45.491 45.100 0.022 0.000 0.632 61 G HN 0.868 nan 8.290 nan 0.000 0.503 62 T N -1.362 113.215 114.554 0.040 0.000 2.907 62 T HA 0.744 5.118 4.350 0.040 0.000 0.290 62 T C -0.122 174.623 174.700 0.075 0.000 1.066 62 T CA -0.264 61.869 62.100 0.056 0.000 1.012 62 T CB 2.621 71.527 68.868 0.063 0.000 1.184 62 T HN 1.377 nan 8.240 nan 0.000 0.522 63 I N 1.185 121.820 120.570 0.109 0.000 2.412 63 I HA 0.665 4.859 4.170 0.040 0.000 0.296 63 I C -1.146 175.139 176.117 0.280 0.000 0.987 63 I CA -0.757 60.639 61.300 0.160 0.000 1.180 63 I CB 1.462 39.557 38.000 0.159 0.000 1.340 63 I HN 0.926 nan 8.210 nan 0.000 0.455 64 D N 4.986 125.520 120.400 0.224 0.000 2.506 64 D HA 0.201 4.865 4.640 0.040 0.000 0.254 64 D C 0.490 176.806 176.300 0.026 0.000 1.089 64 D CA -0.587 53.527 54.000 0.190 0.000 1.050 64 D CB 0.615 41.468 40.800 0.088 0.000 1.221 64 D HN 0.509 nan 8.370 nan 0.000 0.589 65 F N 0.541 120.199 119.950 -0.487 0.000 2.075 65 F HA 0.083 4.634 4.527 0.041 0.000 0.297 65 F C -1.140 174.531 175.800 -0.215 0.000 1.113 65 F CA 0.735 58.320 58.000 -0.692 0.000 1.218 65 F CB -1.481 37.059 39.000 -0.766 0.000 0.984 65 F HN 0.244 nan 8.300 nan 0.000 0.472 66 P HA -0.216 nan 4.420 nan 0.000 0.216 66 P C 1.356 178.499 177.300 -0.260 0.000 1.157 66 P CA 2.435 65.342 63.100 -0.322 0.000 0.880 66 P CB -0.125 31.490 31.700 -0.142 0.000 0.791 67 E N -1.878 118.243 120.200 -0.132 0.000 2.072 67 E HA -0.178 4.196 4.350 0.040 0.000 0.191 67 E C 1.874 178.420 176.600 -0.089 0.000 0.985 67 E CA 0.736 57.085 56.400 -0.085 0.000 0.801 67 E CB -0.637 29.056 29.700 -0.011 0.000 0.750 67 E HN 0.200 nan 8.360 nan 0.000 0.452 68 F N 1.516 121.359 119.950 -0.179 0.000 2.069 68 F HA -0.243 4.315 4.527 0.052 0.000 0.298 68 F C 2.041 177.653 175.800 -0.313 0.000 1.113 68 F CA 1.350 59.267 58.000 -0.138 0.000 1.214 68 F CB -0.194 38.870 39.000 0.106 0.000 0.978 68 F HN -0.064 nan 8.300 nan 0.000 0.474 69 L N -0.309 120.697 121.223 -0.362 0.000 1.978 69 L HA -0.369 3.994 4.340 0.040 0.000 0.218 69 L C 2.415 178.918 176.870 -0.612 0.000 1.075 69 L CA 2.280 56.719 54.840 -0.668 0.000 0.767 69 L CB -1.128 40.477 42.059 -0.756 0.000 0.890 69 L HN 0.224 nan 8.230 nan 0.000 0.434 70 T N -0.460 113.846 114.554 -0.414 0.000 2.665 70 T HA -0.307 4.067 4.350 0.040 0.000 0.268 70 T C 1.806 176.322 174.700 -0.307 0.000 1.035 70 T CA 1.852 63.767 62.100 -0.309 0.000 1.151 70 T CB -0.269 68.472 68.868 -0.212 0.000 0.862 70 T HN 0.300 nan 8.240 nan 0.000 0.438 71 M N 0.283 119.687 119.600 -0.327 0.000 2.086 71 M HA -0.045 4.459 4.480 0.040 0.000 0.261 71 M C 2.241 178.327 176.300 -0.356 0.000 1.067 71 M CA 1.865 56.979 55.300 -0.309 0.000 1.116 71 M CB -0.601 31.805 32.600 -0.323 0.000 1.348 71 M HN 0.240 nan 8.290 nan 0.000 0.407 72 M N 0.584 119.860 119.600 -0.539 0.000 2.319 72 M HA 0.034 4.538 4.480 0.040 0.000 0.265 72 M C 2.102 178.248 176.300 -0.256 0.000 1.068 72 M CA 1.639 56.665 55.300 -0.456 0.000 1.118 72 M CB -0.765 31.461 32.600 -0.622 0.000 1.395 72 M HN 0.378 nan 8.290 nan 0.000 0.435 73 A N -0.288 122.295 122.820 -0.394 0.000 1.873 73 A HA -0.177 4.167 4.320 0.040 0.000 0.215 73 A C 2.340 179.877 177.584 -0.078 0.000 1.186 73 A CA 1.757 53.692 52.037 -0.169 0.000 0.616 73 A CB -0.714 18.153 19.000 -0.222 0.000 0.823 73 A HN 0.493 nan 8.150 nan 0.000 0.442 74 R N -0.155 120.273 120.500 -0.121 0.000 2.083 74 R HA -0.174 4.190 4.340 0.040 0.000 0.237 74 R C 2.314 178.583 176.300 -0.051 0.000 1.137 74 R CA 1.929 57.982 56.100 -0.078 0.000 0.951 74 R CB -0.302 29.942 30.300 -0.094 0.000 0.851 74 R HN 0.559 nan 8.270 nan 0.000 0.434 75 K N -0.094 120.266 120.400 -0.067 0.000 2.103 75 K HA -0.203 4.141 4.320 0.040 0.000 0.207 75 K C 2.058 178.664 176.600 0.010 0.000 1.048 75 K CA 1.734 58.001 56.287 -0.033 0.000 0.930 75 K CB -0.054 32.415 32.500 -0.052 0.000 0.716 75 K HN 0.076 nan 8.250 nan 0.000 0.444 76 M N 1.077 120.698 119.600 0.035 0.000 2.156 76 M HA -0.085 4.419 4.480 0.040 0.000 0.264 76 M C 1.556 177.886 176.300 0.049 0.000 1.067 76 M CA 1.673 57.016 55.300 0.071 0.000 1.131 76 M CB 0.142 32.826 32.600 0.140 0.000 1.368 76 M HN -0.039 nan 8.290 nan 0.000 0.416 77 K N -0.290 120.130 120.400 0.034 0.000 2.362 77 K HA -0.119 4.225 4.320 0.040 0.000 0.200 77 K C 0.836 177.448 176.600 0.020 0.000 1.046 77 K CA 1.089 57.391 56.287 0.025 0.000 0.952 77 K CB -0.088 32.418 32.500 0.010 0.000 0.753 77 K HN 0.357 nan 8.250 nan 0.000 0.466 78 D N -0.663 119.747 120.400 0.016 0.000 2.323 78 D HA -0.030 4.634 4.640 0.040 0.000 0.218 78 D C 1.620 177.939 176.300 0.030 0.000 0.973 78 D CA 0.946 54.957 54.000 0.017 0.000 0.890 78 D CB -0.047 40.756 40.800 0.005 0.000 1.011 78 D HN -0.026 nan 8.370 nan 0.000 0.499 79 T N 0.761 115.333 114.554 0.031 0.000 2.904 79 T HA -0.098 4.275 4.350 0.040 0.000 0.267 79 T C 1.202 175.926 174.700 0.041 0.000 1.059 79 T CA 0.921 63.042 62.100 0.036 0.000 1.137 79 T CB -0.141 68.748 68.868 0.034 0.000 0.879 79 T HN -0.006 nan 8.240 nan 0.000 0.467 80 D N 1.445 121.871 120.400 0.042 0.000 2.108 80 D HA -0.077 4.587 4.640 0.040 0.000 0.190 80 D C 2.420 178.752 176.300 0.053 0.000 0.995 80 D CA 1.396 55.423 54.000 0.045 0.000 0.834 80 D CB -0.371 40.454 40.800 0.043 0.000 0.967 80 D HN 0.249 nan 8.370 nan 0.000 0.446 81 S N 0.121 115.853 115.700 0.053 0.000 2.402 81 S HA -0.127 4.367 4.470 0.040 0.000 0.229 81 S C 1.722 176.376 174.600 0.090 0.000 1.021 81 S CA 0.593 58.831 58.200 0.063 0.000 0.974 81 S CB -0.095 63.133 63.200 0.048 0.000 0.800 81 S HN 0.257 nan 8.310 nan 0.000 0.484 82 E N 1.423 121.677 120.200 0.090 0.000 2.150 82 E HA -0.148 4.226 4.350 0.040 0.000 0.193 82 E C 1.670 178.347 176.600 0.128 0.000 0.985 82 E CA 0.880 57.359 56.400 0.132 0.000 0.814 82 E CB -0.011 29.750 29.700 0.102 0.000 0.752 82 E HN 0.628 nan 8.360 nan 0.000 0.466 83 E N 0.157 120.405 120.200 0.079 0.000 2.107 83 E HA -0.126 4.248 4.350 0.040 0.000 0.191 83 E C 1.931 178.584 176.600 0.089 0.000 0.982 83 E CA 0.692 57.128 56.400 0.059 0.000 0.809 83 E CB 0.017 29.740 29.700 0.039 0.000 0.756 83 E HN 0.291 nan 8.360 nan 0.000 0.459 84 E N 0.331 120.592 120.200 0.102 0.000 2.268 84 E HA -0.113 4.260 4.350 0.040 0.000 0.195 84 E C 1.842 178.546 176.600 0.174 0.000 0.995 84 E CA 0.563 57.034 56.400 0.117 0.000 0.836 84 E CB 0.109 29.867 29.700 0.098 0.000 0.763 84 E HN 0.293 nan 8.360 nan 0.000 0.491 85 I N 0.207 120.909 120.570 0.219 0.000 2.584 85 I HA -0.133 4.061 4.170 0.040 0.000 0.255 85 I C 2.382 178.747 176.117 0.415 0.000 1.145 85 I CA 0.421 61.924 61.300 0.338 0.000 1.462 85 I CB -0.013 38.175 38.000 0.312 0.000 1.102 85 I HN -0.018 nan 8.210 nan 0.000 0.433 86 R N 1.128 121.819 120.500 0.318 0.000 2.075 86 R HA -0.185 4.179 4.340 0.040 0.000 0.232 86 R C 2.193 178.581 176.300 0.146 0.000 1.126 86 R CA 1.829 58.023 56.100 0.157 0.000 0.963 86 R CB -0.299 29.951 30.300 -0.083 0.000 0.858 86 R HN 0.542 nan 8.270 nan 0.000 0.435 87 E N 0.598 120.872 120.200 0.123 0.000 2.106 87 E HA -0.125 4.249 4.350 0.040 0.000 0.192 87 E C 1.915 178.597 176.600 0.136 0.000 0.984 87 E CA 1.111 57.574 56.400 0.105 0.000 0.806 87 E CB -0.172 29.580 29.700 0.086 0.000 0.750 87 E HN 0.239 nan 8.360 nan 0.000 0.458 88 A N 1.451 124.381 122.820 0.185 0.000 1.858 88 A HA -0.156 4.188 4.320 0.040 0.000 0.216 88 A C 2.083 179.743 177.584 0.126 0.000 1.190 88 A CA 1.398 53.587 52.037 0.253 0.000 0.617 88 A CB -1.113 18.096 19.000 0.348 0.000 0.827 88 A HN 0.439 nan 8.150 nan 0.000 0.443 89 F N 0.677 120.408 119.950 -0.365 0.000 2.154 89 F HA -0.237 4.323 4.527 0.054 0.000 0.301 89 F C 2.442 178.137 175.800 -0.175 0.000 1.087 89 F CA 2.133 59.730 58.000 -0.671 0.000 1.274 89 F CB -0.139 38.526 39.000 -0.558 0.000 1.009 89 F HN 0.123 nan 8.300 nan 0.000 0.485 90 R N -0.469 120.048 120.500 0.028 0.000 2.092 90 R HA -0.101 4.262 4.340 0.040 0.000 0.231 90 R C 2.125 178.400 176.300 -0.041 0.000 1.119 90 R CA 1.458 57.553 56.100 -0.009 0.000 0.970 90 R CB -0.607 29.722 30.300 0.049 0.000 0.864 90 R HN 0.255 nan 8.270 nan 0.000 0.440 91 V N 0.345 120.277 119.914 0.030 0.000 2.515 91 V HA -0.209 3.935 4.120 0.040 0.000 0.250 91 V C 1.761 177.800 176.094 -0.092 0.000 1.058 91 V CA 1.637 63.934 62.300 -0.005 0.000 1.064 91 V CB -0.451 31.392 31.823 0.034 0.000 0.675 91 V HN 0.148 nan 8.190 nan 0.000 0.461 92 F N -0.215 119.619 119.950 -0.193 0.000 2.187 92 F HA 0.074 4.627 4.527 0.044 0.000 0.295 92 F C 1.367 176.986 175.800 -0.303 0.000 1.091 92 F CA 0.785 58.658 58.000 -0.210 0.000 1.308 92 F CB -0.115 38.752 39.000 -0.222 0.000 1.030 92 F HN 0.095 nan 8.300 nan 0.000 0.487 93 D N 0.908 121.114 120.400 -0.323 0.000 2.455 93 D HA -0.001 4.663 4.640 0.040 0.000 0.234 93 D C 1.281 177.489 176.300 -0.155 0.000 1.224 93 D CA 0.208 54.005 54.000 -0.338 0.000 0.999 93 D CB 0.406 40.857 40.800 -0.582 0.000 1.072 93 D HN 0.135 nan 8.370 nan 0.000 0.514 94 K N 1.988 122.323 120.400 -0.108 0.000 2.057 94 K HA -0.156 4.188 4.320 0.040 0.000 0.206 94 K C 0.858 177.419 176.600 -0.065 0.000 1.050 94 K CA 1.409 57.644 56.287 -0.087 0.000 0.935 94 K CB 0.271 32.707 32.500 -0.107 0.000 0.715 94 K HN 0.305 nan 8.250 nan 0.000 0.439 95 D N -1.193 119.177 120.400 -0.050 0.000 2.328 95 D HA 0.073 4.737 4.640 0.040 0.000 0.221 95 D C 0.788 177.083 176.300 -0.008 0.000 1.072 95 D CA 0.476 54.461 54.000 -0.026 0.000 0.850 95 D CB 0.031 40.822 40.800 -0.014 0.000 0.922 95 D HN 0.309 nan 8.370 nan 0.000 0.516 96 G N 2.069 110.858 108.800 -0.017 0.000 2.321 96 G HA2 -0.406 3.578 3.960 0.040 0.000 0.287 96 G HA3 -0.406 3.578 3.960 0.040 0.000 0.287 96 G C 0.778 175.695 174.900 0.028 0.000 1.018 96 G CA 0.714 45.816 45.100 0.003 0.000 0.855 96 G HN 0.595 nan 8.290 nan 0.000 0.507 97 N N -0.382 118.348 118.700 0.050 0.000 2.398 97 N HA 0.340 5.104 4.740 0.040 0.000 0.188 97 N C 1.665 177.201 175.510 0.043 0.000 1.122 97 N CA 0.954 54.052 53.050 0.081 0.000 0.866 97 N CB -0.081 38.487 38.487 0.134 0.000 0.970 97 N HN 1.539 nan 8.380 nan 0.000 0.462 98 G N -1.468 107.334 108.800 0.004 0.000 2.179 98 G HA2 -0.214 3.770 3.960 0.040 0.000 0.220 98 G HA3 -0.214 3.770 3.960 0.040 0.000 0.220 98 G C -0.722 173.959 174.900 -0.365 0.000 0.990 98 G CA 0.029 44.997 45.100 -0.220 0.000 0.646 98 G HN 0.396 nan 8.290 nan 0.000 0.517 99 Y N -0.109 120.362 120.300 0.284 0.000 2.354 99 Y HA 0.614 5.192 4.550 0.046 0.000 0.330 99 Y C 0.487 176.453 175.900 0.109 0.000 1.011 99 Y CA -1.145 57.107 58.100 0.253 0.000 1.099 99 Y CB 1.361 39.910 38.460 0.148 0.000 1.179 99 Y HN 0.091 nan 8.280 nan 0.000 0.442 100 I N 4.081 124.778 120.570 0.212 0.000 2.396 100 I HA 0.179 4.373 4.170 0.040 0.000 0.289 100 I C 0.375 176.572 176.117 0.132 0.000 1.056 100 I CA 0.038 61.371 61.300 0.054 0.000 1.365 100 I CB 0.611 38.613 38.000 0.003 0.000 1.407 100 I HN 0.674 nan 8.210 nan 0.000 0.509 101 S N 4.919 120.675 115.700 0.093 0.000 2.730 101 S HA 0.564 5.058 4.470 0.040 0.000 0.284 101 S C 1.074 175.724 174.600 0.082 0.000 1.153 101 S CA -0.283 57.967 58.200 0.085 0.000 0.995 101 S CB 1.761 64.996 63.200 0.058 0.000 1.058 101 S HN 0.655 nan 8.310 nan 0.000 0.552 102 A N 0.917 123.778 122.820 0.069 0.000 1.902 102 A HA 0.163 4.507 4.320 0.040 0.000 0.217 102 A C 2.339 179.962 177.584 0.066 0.000 1.181 102 A CA 1.796 53.873 52.037 0.067 0.000 0.623 102 A CB -1.700 17.331 19.000 0.051 0.000 0.818 102 A HN 1.294 nan 8.150 nan 0.000 0.443 103 A N -0.310 122.540 122.820 0.052 0.000 1.902 103 A HA -0.158 4.186 4.320 0.040 0.000 0.217 103 A C 1.928 179.550 177.584 0.063 0.000 1.181 103 A CA 1.669 53.736 52.037 0.050 0.000 0.623 103 A CB -0.504 18.510 19.000 0.022 0.000 0.818 103 A HN 0.636 nan 8.150 nan 0.000 0.443 104 E N -0.814 119.411 120.200 0.042 0.000 2.072 104 E HA -0.161 4.213 4.350 0.040 0.000 0.191 104 E C 1.962 178.606 176.600 0.074 0.000 0.985 104 E CA 1.157 57.577 56.400 0.032 0.000 0.801 104 E CB -0.231 29.472 29.700 0.005 0.000 0.750 104 E HN 0.502 nan 8.360 nan 0.000 0.452 105 L N 1.335 122.627 121.223 0.116 0.000 1.994 105 L HA -0.173 4.191 4.340 0.040 0.000 0.208 105 L C 2.392 179.326 176.870 0.107 0.000 1.071 105 L CA 1.753 56.695 54.840 0.170 0.000 0.745 105 L CB -0.309 41.868 42.059 0.195 0.000 0.892 105 L HN -0.068 nan 8.230 nan 0.000 0.431 106 R N -1.664 118.892 120.500 0.092 0.000 2.096 106 R HA -0.281 4.083 4.340 0.040 0.000 0.240 106 R C 2.444 178.774 176.300 0.049 0.000 1.139 106 R CA 2.093 58.232 56.100 0.066 0.000 0.952 106 R CB -0.485 29.854 30.300 0.065 0.000 0.854 106 R HN 0.592 nan 8.270 nan 0.000 0.436 107 H N -0.601 118.454 119.070 -0.026 0.000 2.326 107 H HA -0.056 4.523 4.556 0.039 0.000 0.301 107 H C 1.927 177.203 175.328 -0.087 0.000 1.081 107 H CA 2.003 58.022 56.048 -0.048 0.000 1.334 107 H CB 0.062 29.797 29.762 -0.046 0.000 1.385 107 H HN 0.009 nan 8.280 nan 0.000 0.504 108 V N 0.340 120.246 119.914 -0.013 0.000 2.358 108 V HA -0.267 3.877 4.120 0.040 0.000 0.246 108 V C 2.431 178.405 176.094 -0.200 0.000 1.047 108 V CA 1.676 63.858 62.300 -0.195 0.000 1.035 108 V CB -0.414 31.120 31.823 -0.481 0.000 0.658 108 V HN 0.499 nan 8.190 nan 0.000 0.452 109 M N -0.507 119.025 119.600 -0.113 0.000 2.159 109 M HA -0.160 4.344 4.480 0.040 0.000 0.263 109 M C 2.289 178.552 176.300 -0.061 0.000 1.063 109 M CA 1.874 57.146 55.300 -0.047 0.000 1.110 109 M CB -1.476 31.141 32.600 0.028 0.000 1.374 109 M HN 0.380 nan 8.290 nan 0.000 0.411 110 T N 0.972 115.473 114.554 -0.088 0.000 2.652 110 T HA -0.146 4.228 4.350 0.040 0.000 0.267 110 T C 1.503 176.128 174.700 -0.124 0.000 1.039 110 T CA 1.805 63.840 62.100 -0.109 0.000 1.153 110 T CB -0.416 68.356 68.868 -0.160 0.000 0.863 110 T HN 0.450 nan 8.240 nan 0.000 0.428 111 N N 0.696 119.296 118.700 -0.166 0.000 2.453 111 N HA 0.082 4.846 4.740 0.040 0.000 0.183 111 N C 1.668 177.122 175.510 -0.093 0.000 1.041 111 N CA 0.206 53.173 53.050 -0.140 0.000 0.900 111 N CB -0.141 38.254 38.487 -0.154 0.000 0.961 111 N HN 0.306 nan 8.380 nan 0.000 0.443 112 L N -1.163 120.009 121.223 -0.086 0.000 2.023 112 L HA 0.060 4.424 4.340 0.040 0.000 0.205 112 L C 1.456 178.304 176.870 -0.038 0.000 1.073 112 L CA 1.763 56.572 54.840 -0.052 0.000 0.745 112 L CB -0.080 41.958 42.059 -0.036 0.000 0.900 112 L HN 0.284 nan 8.230 nan 0.000 0.435 113 G N -1.561 107.215 108.800 -0.040 0.000 3.611 113 G HA2 -0.184 3.800 3.960 0.040 0.000 0.217 113 G HA3 -0.184 3.800 3.960 0.040 0.000 0.217 113 G C -0.062 174.824 174.900 -0.024 0.000 1.023 113 G CA -0.028 45.054 45.100 -0.031 0.000 0.887 113 G HN 0.170 nan 8.290 nan 0.000 0.420 114 E N 2.547 122.739 120.200 -0.014 0.000 1.855 114 E HA 0.257 4.631 4.350 0.040 0.000 0.259 114 E C 0.319 176.914 176.600 -0.009 0.000 1.229 114 E CA 0.226 56.624 56.400 -0.003 0.000 1.042 114 E CB -0.274 29.435 29.700 0.014 0.000 1.079 114 E HN 0.251 nan 8.360 nan 0.000 0.434 115 K N 3.746 124.137 120.400 -0.014 0.000 2.363 115 K HA 0.149 4.493 4.320 0.040 0.000 0.289 115 K C -0.266 176.332 176.600 -0.003 0.000 1.063 115 K CA -0.030 56.247 56.287 -0.016 0.000 0.967 115 K CB 0.446 32.934 32.500 -0.021 0.000 0.987 115 K HN 0.414 nan 8.250 nan 0.000 0.473 116 L N 1.779 123.004 121.223 0.004 0.000 2.313 116 L HA 0.353 4.717 4.340 0.040 0.000 0.268 116 L C 0.969 177.846 176.870 0.013 0.000 1.010 116 L CA -0.880 53.967 54.840 0.012 0.000 0.814 116 L CB 1.740 43.813 42.059 0.024 0.000 1.304 116 L HN 0.638 nan 8.230 nan 0.000 0.441 117 T N -4.038 110.525 114.554 0.014 0.000 2.788 117 T HA 0.122 4.496 4.350 0.040 0.000 0.280 117 T C 0.551 175.264 174.700 0.021 0.000 0.984 117 T CA -0.618 61.491 62.100 0.015 0.000 0.972 117 T CB 0.945 69.820 68.868 0.012 0.000 1.039 117 T HN 0.496 nan 8.240 nan 0.000 0.530 118 D N -0.079 120.334 120.400 0.021 0.000 2.144 118 D HA -0.057 4.607 4.640 0.040 0.000 0.199 118 D C 1.917 178.231 176.300 0.023 0.000 0.984 118 D CA 1.255 55.269 54.000 0.024 0.000 0.834 118 D CB -0.328 40.484 40.800 0.021 0.000 0.955 118 D HN 0.813 nan 8.370 nan 0.000 0.465 119 E N 1.238 121.449 120.200 0.019 0.000 2.038 119 E HA -0.199 4.175 4.350 0.040 0.000 0.195 119 E C 1.802 178.413 176.600 0.020 0.000 1.000 119 E CA 1.426 57.836 56.400 0.017 0.000 0.803 119 E CB -0.037 29.671 29.700 0.013 0.000 0.750 119 E HN 0.316 nan 8.360 nan 0.000 0.448 120 E N -0.678 119.535 120.200 0.020 0.000 2.072 120 E HA -0.133 4.241 4.350 0.040 0.000 0.191 120 E C 2.143 178.761 176.600 0.030 0.000 0.985 120 E CA 1.294 57.708 56.400 0.022 0.000 0.801 120 E CB 0.049 29.762 29.700 0.020 0.000 0.750 120 E HN 0.151 nan 8.360 nan 0.000 0.452 121 V N 1.826 121.761 119.914 0.035 0.000 2.548 121 V HA -0.200 3.944 4.120 0.040 0.000 0.249 121 V C 1.509 177.631 176.094 0.047 0.000 1.055 121 V CA 1.651 63.980 62.300 0.048 0.000 1.065 121 V CB -0.390 31.465 31.823 0.053 0.000 0.681 121 V HN 0.168 nan 8.190 nan 0.000 0.462 122 D N 0.192 120.614 120.400 0.037 0.000 2.117 122 D HA -0.153 4.510 4.640 0.040 0.000 0.197 122 D C 2.227 178.546 176.300 0.030 0.000 0.987 122 D CA 1.250 55.270 54.000 0.033 0.000 0.829 122 D CB -0.144 40.671 40.800 0.025 0.000 0.961 122 D HN 0.530 nan 8.370 nan 0.000 0.460 123 E N -0.077 120.138 120.200 0.026 0.000 2.085 123 E HA -0.157 4.216 4.350 0.040 0.000 0.194 123 E C 2.205 178.818 176.600 0.023 0.000 0.994 123 E CA 0.773 57.185 56.400 0.021 0.000 0.801 123 E CB -0.098 29.612 29.700 0.017 0.000 0.743 123 E HN 0.263 nan 8.360 nan 0.000 0.453 124 M N 0.338 119.956 119.600 0.030 0.000 2.065 124 M HA -0.208 4.296 4.480 0.040 0.000 0.259 124 M C 2.234 178.557 176.300 0.038 0.000 1.069 124 M CA 1.282 56.601 55.300 0.032 0.000 1.110 124 M CB -0.184 32.444 32.600 0.048 0.000 1.328 124 M HN 0.125 nan 8.290 nan 0.000 0.405 125 I N -0.032 120.569 120.570 0.052 0.000 2.208 125 I HA -0.278 3.916 4.170 0.040 0.000 0.245 125 I C 2.413 178.558 176.117 0.047 0.000 1.097 125 I CA 1.692 63.029 61.300 0.062 0.000 1.363 125 I CB -1.232 36.808 38.000 0.067 0.000 1.051 125 I HN 0.352 nan 8.210 nan 0.000 0.413 126 R N 0.442 120.963 120.500 0.034 0.000 2.081 126 R HA -0.215 4.149 4.340 0.040 0.000 0.235 126 R C 2.129 178.440 176.300 0.019 0.000 1.131 126 R CA 1.483 57.598 56.100 0.025 0.000 0.960 126 R CB -0.361 29.950 30.300 0.019 0.000 0.856 126 R HN 0.380 nan 8.270 nan 0.000 0.436 127 E N 0.008 120.217 120.200 0.014 0.000 2.267 127 E HA -0.182 4.192 4.350 0.040 0.000 0.197 127 E C 1.384 177.984 176.600 -0.000 0.000 0.998 127 E CA 1.354 57.756 56.400 0.004 0.000 0.830 127 E CB 0.127 29.826 29.700 -0.002 0.000 0.751 127 E HN 0.400 nan 8.360 nan 0.000 0.491 128 A N 0.045 122.872 122.820 0.012 0.000 2.108 128 A HA 0.038 4.382 4.320 0.040 0.000 0.206 128 A C 0.810 178.415 177.584 0.035 0.000 1.212 128 A CA 0.119 52.164 52.037 0.013 0.000 0.843 128 A CB 0.241 19.253 19.000 0.021 0.000 0.902 128 A HN 0.184 nan 8.150 nan 0.000 0.477 129 D N 0.936 121.363 120.400 0.045 0.000 2.482 129 D HA 0.157 4.821 4.640 0.040 0.000 0.244 129 D C 0.898 177.221 176.300 0.037 0.000 1.242 129 D CA 0.053 54.085 54.000 0.053 0.000 1.097 129 D CB -0.451 40.379 40.800 0.050 0.000 1.109 129 D HN 0.427 nan 8.370 nan 0.000 0.510 130 I N 1.388 121.980 120.570 0.036 0.000 2.252 130 I HA -0.195 3.999 4.170 0.040 0.000 0.245 130 I C 1.923 178.056 176.117 0.027 0.000 1.102 130 I CA 0.955 62.270 61.300 0.025 0.000 1.385 130 I CB -0.037 37.974 38.000 0.019 0.000 1.064 130 I HN 0.337 nan 8.210 nan 0.000 0.414 131 D N 0.695 121.119 120.400 0.040 0.000 2.349 131 D HA 0.000 4.664 4.640 0.040 0.000 0.224 131 D C 1.536 177.851 176.300 0.024 0.000 1.029 131 D CA 0.789 54.810 54.000 0.035 0.000 0.879 131 D CB -0.055 40.776 40.800 0.051 0.000 0.906 131 D HN 0.374 nan 8.370 nan 0.000 0.528 132 G N 2.073 110.887 108.800 0.023 0.000 2.155 132 G HA2 -0.334 3.650 3.960 0.040 0.000 0.257 132 G HA3 -0.334 3.650 3.960 0.040 0.000 0.257 132 G C 0.560 175.462 174.900 0.003 0.000 0.983 132 G CA 0.596 45.704 45.100 0.013 0.000 0.676 132 G HN 0.565 nan 8.290 nan 0.000 0.528 133 D N 0.099 120.499 120.400 -0.001 0.000 2.336 133 D HA 0.320 4.984 4.640 0.040 0.000 0.229 133 D C 1.737 178.016 176.300 -0.034 0.000 1.061 133 D CA 0.574 54.552 54.000 -0.036 0.000 0.875 133 D CB -0.752 39.997 40.800 -0.085 0.000 0.904 133 D HN 1.595 nan 8.370 nan 0.000 0.525 134 G N -0.102 108.697 108.800 -0.001 0.000 2.160 134 G HA2 -0.276 3.708 3.960 0.040 0.000 0.251 134 G HA3 -0.276 3.708 3.960 0.040 0.000 0.251 134 G C -0.085 174.833 174.900 0.029 0.000 1.008 134 G CA 0.357 45.463 45.100 0.010 0.000 0.724 134 G HN 0.535 nan 8.290 nan 0.000 0.514 135 Q N -1.834 117.998 119.800 0.053 0.000 2.522 135 Q HA 0.543 4.907 4.340 0.040 0.000 0.285 135 Q C -0.990 175.120 176.000 0.182 0.000 0.982 135 Q CA -1.020 54.850 55.803 0.113 0.000 0.805 135 Q CB 2.593 31.397 28.738 0.110 0.000 1.457 135 Q HN 0.233 nan 8.270 nan 0.000 0.394 136 V N 2.985 123.043 119.914 0.241 0.000 2.350 136 V HA 0.271 4.415 4.120 0.040 0.000 0.276 136 V C 0.088 176.455 176.094 0.456 0.000 1.028 136 V CA -0.621 61.858 62.300 0.298 0.000 0.860 136 V CB 0.795 32.787 31.823 0.281 0.000 0.990 136 V HN 0.738 nan 8.190 nan 0.000 0.453 137 N N 3.856 122.801 118.700 0.409 0.000 2.538 137 N HA 0.129 4.893 4.740 0.040 0.000 0.292 137 N C 0.890 176.464 175.510 0.106 0.000 1.262 137 N CA -0.568 52.674 53.050 0.320 0.000 0.976 137 N CB 0.879 39.512 38.487 0.243 0.000 1.161 137 N HN 0.412 nan 8.380 nan 0.000 0.598 138 Y N -0.132 119.864 120.300 -0.507 0.000 2.145 138 Y HA -0.146 4.400 4.550 -0.006 0.000 0.286 138 Y C 2.578 178.379 175.900 -0.166 0.000 1.145 138 Y CA 2.365 60.059 58.100 -0.675 0.000 1.148 138 Y CB -0.238 37.746 38.460 -0.793 0.000 0.981 138 Y HN 0.819 nan 8.280 nan 0.000 0.507 139 E N 0.090 120.235 120.200 -0.092 0.000 2.033 139 E HA -0.304 4.070 4.350 0.040 0.000 0.199 139 E C 1.990 178.533 176.600 -0.095 0.000 1.011 139 E CA 2.065 58.413 56.400 -0.087 0.000 0.815 139 E CB -0.211 29.491 29.700 0.003 0.000 0.755 139 E HN 0.654 nan 8.360 nan 0.000 0.451 140 E N -0.385 119.809 120.200 -0.009 0.000 2.110 140 E HA -0.183 4.191 4.350 0.040 0.000 0.193 140 E C 1.815 178.413 176.600 -0.002 0.000 0.988 140 E CA 1.162 57.569 56.400 0.013 0.000 0.804 140 E CB -0.269 29.477 29.700 0.077 0.000 0.745 140 E HN 0.338 nan 8.360 nan 0.000 0.458 141 F N 1.001 120.881 119.950 -0.116 0.000 2.171 141 F HA -0.219 4.324 4.527 0.026 0.000 0.300 141 F C 2.164 177.824 175.800 -0.233 0.000 1.090 141 F CA 1.416 59.344 58.000 -0.121 0.000 1.293 141 F CB -0.107 38.910 39.000 0.029 0.000 1.013 141 F HN -0.038 nan 8.300 nan 0.000 0.486 142 V N -1.060 118.710 119.914 -0.240 0.000 2.453 142 V HA -0.218 3.926 4.120 0.040 0.000 0.247 142 V C 2.102 178.053 176.094 -0.238 0.000 1.048 142 V CA 1.910 64.032 62.300 -0.298 0.000 1.049 142 V CB -1.245 30.348 31.823 -0.384 0.000 0.672 142 V HN 0.546 nan 8.190 nan 0.000 0.457 143 Q N -0.771 118.916 119.800 -0.188 0.000 2.119 143 Q HA -0.176 4.188 4.340 0.040 0.000 0.201 143 Q C 2.150 178.053 176.000 -0.161 0.000 0.972 143 Q CA 2.057 57.776 55.803 -0.139 0.000 0.847 143 Q CB -0.214 28.468 28.738 -0.094 0.000 0.903 143 Q HN 0.589 nan 8.270 nan 0.000 0.433 144 M N -0.402 119.069 119.600 -0.215 0.000 2.175 144 M HA -0.028 4.476 4.480 0.040 0.000 0.264 144 M C 0.435 176.578 176.300 -0.261 0.000 1.063 144 M CA 1.052 56.216 55.300 -0.226 0.000 1.119 144 M CB 0.056 32.496 32.600 -0.265 0.000 1.377 144 M HN 0.193 nan 8.290 nan 0.000 0.415 145 M N 0.000 119.387 119.600 -0.355 0.000 2.572 145 M HA 0.000 4.504 4.480 0.040 0.000 0.227 145 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 145 M CB 0.000 32.375 32.600 -0.376 0.000 1.302 145 M HN 0.000 nan 8.290 nan 0.000 0.411