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 3nmp_1_B DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP FSTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.622 174.600 0.037 0.000 1.055 13 S CA 0.000 58.223 58.200 0.038 0.000 1.107 13 S CB 0.000 63.213 63.200 0.022 0.000 0.593 14 E N 1.889 122.056 120.200 -0.056 0.000 2.017 14 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 14 E C 1.196 177.739 176.600 -0.095 0.000 0.997 14 E CA 1.292 57.550 56.400 -0.235 0.000 0.804 14 E CB -0.138 29.322 29.700 -0.399 0.000 0.757 14 E HN 0.673 nan 8.360 nan 0.000 0.448 15 Q N 0.389 120.153 119.800 -0.060 0.000 2.226 15 Q HA -0.145 4.193 4.340 -0.002 0.000 0.204 15 Q C 2.005 178.019 176.000 0.024 0.000 0.975 15 Q CA 1.140 56.933 55.803 -0.017 0.000 0.866 15 Q CB -0.046 28.680 28.738 -0.020 0.000 0.915 15 Q HN 0.306 nan 8.270 nan 0.000 0.440 16 K N -0.515 119.906 120.400 0.034 0.000 2.057 16 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 16 K C 2.096 178.742 176.600 0.077 0.000 1.050 16 K CA 1.408 57.723 56.287 0.047 0.000 0.935 16 K CB 0.007 32.533 32.500 0.043 0.000 0.715 16 K HN 0.093 nan 8.250 nan 0.000 0.439 17 T N 1.727 116.359 114.554 0.131 0.000 2.904 17 T HA -0.006 4.343 4.350 -0.002 0.000 0.267 17 T C 1.756 176.568 174.700 0.187 0.000 1.059 17 T CA 0.785 62.995 62.100 0.183 0.000 1.137 17 T CB 0.005 69.090 68.868 0.361 0.000 0.879 17 T HN 0.091 nan 8.240 nan 0.000 0.467 18 L N 0.466 121.800 121.223 0.186 0.000 2.313 18 L HA 0.045 4.384 4.340 -0.002 0.000 0.214 18 L C 2.543 179.474 176.870 0.101 0.000 1.119 18 L CA 0.755 55.694 54.840 0.166 0.000 0.809 18 L CB -0.398 41.737 42.059 0.127 0.000 0.933 18 L HN 0.299 nan 8.230 nan 0.000 0.449 19 E N 0.752 120.993 120.200 0.069 0.000 2.035 19 E HA -0.251 4.097 4.350 -0.002 0.000 0.204 19 E C -0.653 175.966 176.600 0.032 0.000 1.025 19 E CA 1.886 58.309 56.400 0.038 0.000 0.835 19 E CB -1.192 28.523 29.700 0.024 0.000 0.764 19 E HN 0.420 nan 8.360 nan 0.000 0.457 20 P HA -0.116 nan 4.420 nan 0.000 0.218 20 P C 1.631 178.940 177.300 0.016 0.000 1.148 20 P CA 1.145 64.245 63.100 0.000 0.000 0.822 20 P CB -0.014 31.684 31.700 -0.003 0.000 0.784 21 V N 0.379 120.349 119.914 0.093 0.000 2.295 21 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 21 V C 2.734 178.979 176.094 0.253 0.000 1.049 21 V CA 1.541 63.966 62.300 0.208 0.000 1.024 21 V CB -1.049 30.915 31.823 0.234 0.000 0.648 21 V HN -0.007 nan 8.190 nan 0.000 0.447 22 I N -0.194 120.488 120.570 0.187 0.000 2.179 22 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 22 I C 2.602 178.741 176.117 0.037 0.000 1.088 22 I CA 1.537 62.940 61.300 0.171 0.000 1.357 22 I CB -0.442 37.590 38.000 0.054 0.000 1.051 22 I HN 0.268 nan 8.210 nan 0.000 0.409 23 K N 0.099 120.482 120.400 -0.029 0.000 2.147 23 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 23 K C 2.049 178.543 176.600 -0.177 0.000 1.049 23 K CA 1.621 57.849 56.287 -0.099 0.000 0.936 23 K CB -0.602 31.849 32.500 -0.082 0.000 0.722 23 K HN 0.360 nan 8.250 nan 0.000 0.446 24 T N 0.143 114.562 114.554 -0.225 0.000 2.851 24 T HA -0.046 4.303 4.350 -0.002 0.000 0.262 24 T C 1.496 175.820 174.700 -0.625 0.000 1.043 24 T CA 1.153 62.962 62.100 -0.486 0.000 1.140 24 T CB -0.140 68.301 68.868 -0.711 0.000 0.872 24 T HN 0.246 nan 8.240 nan 0.000 0.446 25 Y N -0.717 119.437 120.300 -0.243 0.000 2.535 25 Y HA 0.256 4.804 4.550 -0.002 0.000 0.264 25 Y C 1.677 177.247 175.900 -0.549 0.000 1.087 25 Y CA 0.018 57.876 58.100 -0.405 0.000 1.285 25 Y CB 0.534 38.719 38.460 -0.458 0.000 1.200 25 Y HN 0.239 nan 8.280 nan 0.000 0.514 26 H N 0.488 119.506 119.070 -0.088 0.000 2.503 26 H HA 0.236 4.791 4.556 -0.002 0.000 0.296 26 H C -0.114 174.824 175.328 -0.651 0.000 1.097 26 H CA -0.032 55.855 56.048 -0.269 0.000 1.055 26 H CB 0.256 29.911 29.762 -0.178 0.000 1.580 26 H HN 0.247 nan 8.280 nan 0.000 0.546 27 Q N 0.461 119.984 119.800 -0.462 0.000 2.306 27 Q HA 0.296 4.634 4.340 -0.002 0.000 0.241 27 Q C -0.319 175.351 176.000 -0.550 0.000 0.948 27 Q CA -0.073 55.416 55.803 -0.524 0.000 0.886 27 Q CB 1.313 29.890 28.738 -0.268 0.000 1.227 27 Q HN 0.253 nan 8.270 nan 0.000 0.457 28 F N 0.319 120.244 119.950 -0.041 0.000 2.495 28 F HA 0.277 4.803 4.527 -0.002 0.000 0.327 28 F C 0.503 176.276 175.800 -0.046 0.000 1.103 28 F CA -0.909 57.060 58.000 -0.050 0.000 0.949 28 F CB 1.506 40.472 39.000 -0.057 0.000 1.142 28 F HN 0.301 nan 8.300 nan 0.000 0.457 29 E N 4.453 124.752 120.200 0.165 0.000 1.996 29 E HA 0.167 4.516 4.350 -0.002 0.000 0.280 29 E C -2.316 174.326 176.600 0.069 0.000 1.092 29 E CA -1.991 54.455 56.400 0.077 0.000 0.862 29 E CB 0.119 29.844 29.700 0.042 0.000 1.066 29 E HN 0.210 nan 8.360 nan 0.000 0.396 30 P HA 0.031 nan 4.420 nan 0.000 0.261 30 P C -0.799 176.509 177.300 0.014 0.000 1.203 30 P CA 0.393 63.512 63.100 0.031 0.000 0.767 30 P CB 0.638 32.356 31.700 0.029 0.000 0.785 31 D N 4.936 125.337 120.400 0.002 0.000 2.990 31 D HA 0.148 4.787 4.640 -0.002 0.000 0.227 31 D C -1.615 174.683 176.300 -0.004 0.000 1.249 31 D CA -1.349 52.653 54.000 0.002 0.000 0.891 31 D CB 2.428 43.232 40.800 0.007 0.000 1.647 31 D HN 0.146 nan 8.370 nan 0.000 0.530 32 P HA -0.096 nan 4.420 nan 0.000 0.226 32 P C 0.967 178.269 177.300 0.003 0.000 1.153 32 P CA 0.994 64.094 63.100 -0.001 0.000 0.777 32 P CB 0.174 31.875 31.700 0.002 0.000 0.794 33 T N -3.848 110.710 114.554 0.007 0.000 3.107 33 T HA 0.085 4.434 4.350 -0.002 0.000 0.249 33 T C 0.814 175.526 174.700 0.019 0.000 1.096 33 T CA 0.114 62.222 62.100 0.014 0.000 1.012 33 T CB -0.843 68.035 68.868 0.017 0.000 0.977 33 T HN 0.215 nan 8.240 nan 0.000 0.527 34 T N -0.757 113.802 114.554 0.010 0.000 2.908 34 T HA 0.591 4.939 4.350 -0.002 0.000 0.290 34 T C -0.605 174.087 174.700 -0.014 0.000 1.034 34 T CA -1.029 61.077 62.100 0.010 0.000 1.010 34 T CB 1.488 70.358 68.868 0.003 0.000 1.068 34 T HN 0.278 nan 8.240 nan 0.000 0.481 35 C N 3.869 123.172 119.300 0.005 0.000 2.322 35 C HA 0.857 5.316 4.460 -0.002 0.000 0.324 35 C C 0.316 175.219 174.990 -0.146 0.000 1.284 35 C CA -0.040 58.963 59.018 -0.025 0.000 1.606 35 C CB -0.495 27.299 27.740 0.090 0.000 2.251 35 C HN 1.184 nan 8.230 nan 0.000 0.502 36 T N 2.770 117.078 114.554 -0.409 0.000 2.908 36 T HA 0.803 5.152 4.350 -0.002 0.000 0.290 36 T C -0.522 173.549 174.700 -1.049 0.000 1.034 36 T CA -0.562 60.988 62.100 -0.917 0.000 1.010 36 T CB 1.694 69.699 68.868 -1.437 0.000 1.068 36 T HN 0.956 nan 8.240 nan 0.000 0.481 37 S N 0.610 115.565 115.700 -1.241 0.000 2.552 37 S HA 0.615 5.084 4.470 -0.002 0.000 0.272 37 S C -2.241 172.173 174.600 -0.309 0.000 1.150 37 S CA -0.842 56.938 58.200 -0.700 0.000 0.849 37 S CB 1.506 64.326 63.200 -0.633 0.000 1.113 37 S HN 0.958 nan 8.310 nan 0.000 0.458 38 L N 4.649 125.865 121.223 -0.011 0.000 2.343 38 L HA 0.701 5.040 4.340 -0.002 0.000 0.278 38 L C -1.438 175.464 176.870 0.054 0.000 0.996 38 L CA -0.456 54.438 54.840 0.089 0.000 0.831 38 L CB 1.169 43.297 42.059 0.115 0.000 1.232 38 L HN 0.597 nan 8.230 nan 0.000 0.413 39 I N 3.874 124.495 120.570 0.084 0.000 2.392 39 I HA 0.442 4.611 4.170 -0.002 0.000 0.295 39 I C 0.096 176.245 176.117 0.055 0.000 0.985 39 I CA -0.256 61.099 61.300 0.092 0.000 1.221 39 I CB 1.555 39.648 38.000 0.156 0.000 1.366 39 I HN 0.561 nan 8.210 nan 0.000 0.467 40 T N 5.704 120.284 114.554 0.043 0.000 2.792 40 T HA 0.454 4.803 4.350 -0.002 0.000 0.280 40 T C -0.340 174.386 174.700 0.043 0.000 0.990 40 T CA -0.571 61.547 62.100 0.031 0.000 0.960 40 T CB 1.736 70.611 68.868 0.011 0.000 0.939 40 T HN 0.437 nan 8.240 nan 0.000 0.439 41 Q N 2.523 122.355 119.800 0.054 0.000 2.292 41 Q HA 0.431 4.769 4.340 -0.002 0.000 0.270 41 Q C -1.023 175.012 176.000 0.058 0.000 1.024 41 Q CA -0.517 55.319 55.803 0.054 0.000 0.768 41 Q CB 1.070 29.849 28.738 0.068 0.000 1.250 41 Q HN 0.495 nan 8.270 nan 0.000 0.447 42 R N 3.650 124.169 120.500 0.031 0.000 2.312 42 R HA 0.640 4.978 4.340 -0.002 0.000 0.311 42 R C -0.497 175.800 176.300 -0.004 0.000 1.004 42 R CA -0.421 55.700 56.100 0.036 0.000 0.902 42 R CB 1.042 31.306 30.300 -0.060 0.000 1.073 42 R HN 0.629 nan 8.270 nan 0.000 0.457 43 I N 2.221 122.821 120.570 0.050 0.000 2.582 43 I HA 0.187 4.356 4.170 -0.002 0.000 0.292 43 I C -0.122 176.031 176.117 0.061 0.000 1.066 43 I CA -0.851 60.470 61.300 0.035 0.000 1.053 43 I CB 2.130 40.173 38.000 0.073 0.000 1.241 43 I HN 0.462 nan 8.210 nan 0.000 0.421 44 H N 5.677 124.817 119.070 0.116 0.000 2.998 44 H HA 0.620 5.175 4.556 -0.002 0.000 0.241 44 H C -0.309 175.076 175.328 0.096 0.000 1.852 44 H CA -0.009 56.109 56.048 0.117 0.000 1.419 44 H CB 0.095 29.897 29.762 0.066 0.000 1.793 44 H HN 0.692 nan 8.280 nan 0.000 0.553 45 A N 3.480 126.419 122.820 0.199 0.000 2.583 45 A HA 0.431 4.749 4.320 -0.002 0.000 0.292 45 A C -2.924 174.722 177.584 0.102 0.000 1.045 45 A CA -1.369 50.745 52.037 0.129 0.000 0.672 45 A CB 1.748 20.806 19.000 0.097 0.000 1.283 45 A HN 0.111 nan 8.150 nan 0.000 0.419 46 P HA 0.394 nan 4.420 nan 0.000 0.276 46 P C 0.838 178.164 177.300 0.044 0.000 1.244 46 P CA 0.467 63.593 63.100 0.045 0.000 0.801 46 P CB 1.355 33.074 31.700 0.031 0.000 1.006 47 A N 2.261 125.093 122.820 0.019 0.000 1.972 47 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 47 A C 2.157 179.789 177.584 0.081 0.000 1.169 47 A CA 2.171 54.228 52.037 0.035 0.000 0.635 47 A CB -1.725 17.253 19.000 -0.037 0.000 0.810 47 A HN 0.659 nan 8.150 nan 0.000 0.446 48 S N -0.769 114.963 115.700 0.052 0.000 2.469 48 S HA -0.059 4.410 4.470 -0.002 0.000 0.238 48 S C 1.473 176.129 174.600 0.092 0.000 0.998 48 S CA 1.396 59.643 58.200 0.079 0.000 0.957 48 S CB -0.376 62.849 63.200 0.041 0.000 0.764 48 S HN 0.255 nan 8.310 nan 0.000 0.514 49 V N 0.537 120.495 119.914 0.074 0.000 2.949 49 V HA 0.090 4.209 4.120 -0.002 0.000 0.245 49 V C 2.452 178.581 176.094 0.059 0.000 1.086 49 V CA 0.736 63.070 62.300 0.057 0.000 1.097 49 V CB 0.017 31.865 31.823 0.041 0.000 0.762 49 V HN 0.411 nan 8.190 nan 0.000 0.470 50 V N -0.264 119.696 119.914 0.076 0.000 2.323 50 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 50 V C 2.121 178.268 176.094 0.088 0.000 1.041 50 V CA 2.258 64.593 62.300 0.059 0.000 1.025 50 V CB -0.692 31.173 31.823 0.070 0.000 0.656 50 V HN 0.771 nan 8.190 nan 0.000 0.451 51 W N 2.112 123.390 121.300 -0.036 0.000 2.318 51 W HA -0.178 4.481 4.660 -0.001 0.000 0.313 51 W C -0.558 175.952 176.519 -0.015 0.000 1.221 51 W CA 2.044 59.371 57.345 -0.030 0.000 1.266 51 W CB -1.488 27.954 29.460 -0.031 0.000 1.150 51 W HN 0.340 nan 8.180 nan 0.000 0.496 52 P HA -0.202 nan 4.420 nan 0.000 0.219 52 P C 1.894 179.062 177.300 -0.220 0.000 1.146 52 P CA 1.438 64.396 63.100 -0.237 0.000 0.808 52 P CB -0.338 31.336 31.700 -0.043 0.000 0.779 53 L N -1.373 119.763 121.223 -0.146 0.000 2.109 53 L HA -0.081 4.257 4.340 -0.002 0.000 0.207 53 L C 2.285 179.084 176.870 -0.118 0.000 1.086 53 L CA 1.665 56.456 54.840 -0.083 0.000 0.760 53 L CB -1.313 40.693 42.059 -0.087 0.000 0.910 53 L HN 0.048 nan 8.230 nan 0.000 0.437 54 I N -0.677 119.730 120.570 -0.272 0.000 2.286 54 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 54 I C 2.646 178.568 176.117 -0.324 0.000 1.104 54 I CA 0.594 61.762 61.300 -0.220 0.000 1.397 54 I CB -0.209 37.646 38.000 -0.241 0.000 1.072 54 I HN 0.158 nan 8.210 nan 0.000 0.417 55 R N 1.668 121.732 120.500 -0.725 0.000 2.148 55 R HA -0.107 4.232 4.340 -0.002 0.000 0.227 55 R C 1.261 177.419 176.300 -0.237 0.000 1.103 55 R CA 0.828 56.520 56.100 -0.681 0.000 0.983 55 R CB -0.414 29.284 30.300 -1.003 0.000 0.874 55 R HN 0.015 nan 8.270 nan 0.000 0.451 56 R N 0.803 121.205 120.500 -0.164 0.000 2.878 56 R HA 0.011 4.350 4.340 -0.002 0.000 0.239 56 R C 0.403 176.697 176.300 -0.010 0.000 1.515 56 R CA -0.054 56.005 56.100 -0.068 0.000 1.210 56 R CB -1.232 29.022 30.300 -0.076 0.000 1.209 56 R HN 0.160 nan 8.270 nan 0.000 0.610 57 F N 2.206 122.077 119.950 -0.132 0.000 2.161 57 F HA -0.226 4.300 4.527 -0.002 0.000 0.300 57 F C 1.683 177.400 175.800 -0.138 0.000 1.089 57 F CA 2.332 60.254 58.000 -0.130 0.000 1.282 57 F CB 0.121 39.061 39.000 -0.099 0.000 1.010 57 F HN 0.645 nan 8.300 nan 0.000 0.485 58 D N -1.097 119.238 120.400 -0.107 0.000 2.371 58 D HA -0.163 4.476 4.640 -0.002 0.000 0.221 58 D C 0.428 176.590 176.300 -0.229 0.000 0.986 58 D CA 0.616 54.499 54.000 -0.195 0.000 0.899 58 D CB -1.041 39.712 40.800 -0.078 0.000 0.902 58 D HN 0.473 nan 8.370 nan 0.000 0.530 59 N N 0.440 119.007 118.700 -0.222 0.000 2.642 59 N HA 0.119 4.858 4.740 -0.002 0.000 0.308 59 N C -2.001 173.371 175.510 -0.230 0.000 1.914 59 N CA -1.251 51.666 53.050 -0.222 0.000 0.893 59 N CB 1.174 39.533 38.487 -0.213 0.000 1.322 59 N HN -0.058 nan 8.380 nan 0.000 0.490 60 P HA -0.141 nan 4.420 nan 0.000 0.223 60 P C 1.036 178.087 177.300 -0.416 0.000 1.151 60 P CA 1.015 63.874 63.100 -0.400 0.000 0.787 60 P CB 0.237 31.643 31.700 -0.491 0.000 0.788 61 E N 1.286 121.301 120.200 -0.309 0.000 2.265 61 E HA -0.179 4.169 4.350 -0.002 0.000 0.196 61 E C 1.807 178.274 176.600 -0.223 0.000 0.996 61 E CA 0.675 56.913 56.400 -0.270 0.000 0.832 61 E CB -0.866 28.708 29.700 -0.210 0.000 0.756 61 E HN 0.276 nan 8.360 nan 0.000 0.491 62 R N 0.175 120.574 120.500 -0.168 0.000 2.117 62 R HA -0.187 4.152 4.340 -0.002 0.000 0.243 62 R C 1.700 178.014 176.300 0.024 0.000 1.143 62 R CA 2.236 58.308 56.100 -0.045 0.000 0.968 62 R CB -0.466 29.846 30.300 0.021 0.000 0.863 62 R HN 0.528 nan 8.270 nan 0.000 0.444 63 Y N -1.972 118.245 120.300 -0.138 0.000 2.563 63 Y HA 0.456 5.006 4.550 -0.000 0.000 0.250 63 Y C -0.532 175.240 175.900 -0.215 0.000 1.126 63 Y CA -0.873 57.139 58.100 -0.146 0.000 1.231 63 Y CB 0.435 38.855 38.460 -0.067 0.000 1.288 63 Y HN -0.323 nan 8.280 nan 0.000 0.537 64 K N 1.693 121.765 120.400 -0.547 0.000 2.206 64 K HA 0.313 4.631 4.320 -0.002 0.000 0.264 64 K C -1.179 175.173 176.600 -0.414 0.000 0.967 64 K CA -0.772 55.234 56.287 -0.468 0.000 0.844 64 K CB 1.138 33.344 32.500 -0.490 0.000 1.099 64 K HN 0.256 nan 8.250 nan 0.000 0.441 65 H N 0.963 119.919 119.070 -0.191 0.000 2.603 65 H HA 0.153 4.708 4.556 -0.003 0.000 0.370 65 H C 0.113 175.268 175.328 -0.287 0.000 1.225 65 H CA 0.426 56.257 56.048 -0.362 0.000 1.410 65 H CB 0.272 29.691 29.762 -0.572 0.000 1.495 65 H HN 0.668 nan 8.280 nan 0.000 0.602 66 F N -2.385 117.548 119.950 -0.029 0.000 2.666 66 F HA -0.271 4.254 4.527 -0.002 0.000 0.458 66 F C 0.038 175.703 175.800 -0.226 0.000 0.561 66 F CA 0.304 58.216 58.000 -0.146 0.000 1.129 66 F CB -1.485 37.437 39.000 -0.130 0.000 1.751 66 F HN 0.219 nan 8.300 nan 0.000 0.275 67 V N 3.044 122.892 119.914 -0.110 0.000 2.356 67 V HA 0.054 4.173 4.120 -0.002 0.000 0.258 67 V C 1.258 177.249 176.094 -0.170 0.000 1.065 67 V CA 0.420 62.621 62.300 -0.166 0.000 0.935 67 V CB 1.046 32.741 31.823 -0.214 0.000 1.061 67 V HN 0.344 nan 8.190 nan 0.000 0.484 68 K N 4.899 125.201 120.400 -0.163 0.000 2.044 68 K HA 0.058 4.377 4.320 -0.002 0.000 0.204 68 K C 1.055 177.604 176.600 -0.086 0.000 1.049 68 K CA 0.487 56.708 56.287 -0.110 0.000 0.945 68 K CB 0.618 33.080 32.500 -0.064 0.000 0.724 68 K HN 0.452 nan 8.250 nan 0.000 0.440 69 R N -0.327 120.121 120.500 -0.086 0.000 2.698 69 R HA 0.384 4.723 4.340 -0.002 0.000 0.275 69 R C -2.157 174.076 176.300 -0.111 0.000 1.001 69 R CA -0.747 55.303 56.100 -0.082 0.000 0.896 69 R CB 2.419 32.695 30.300 -0.040 0.000 1.218 69 R HN 0.384 nan 8.270 nan 0.000 0.462 70 C N 4.287 123.510 119.300 -0.130 0.000 2.608 70 C HA 0.741 5.200 4.460 -0.002 0.000 0.325 70 C C -1.393 173.514 174.990 -0.138 0.000 1.147 70 C CA -0.550 58.371 59.018 -0.161 0.000 1.359 70 C CB 1.029 28.627 27.740 -0.236 0.000 1.912 70 C HN 1.038 nan 8.230 nan 0.000 0.466 71 R N 4.339 124.768 120.500 -0.118 0.000 2.808 71 R HA 0.776 5.114 4.340 -0.002 0.000 0.272 71 R C -1.809 174.447 176.300 -0.073 0.000 0.995 71 R CA -0.892 55.156 56.100 -0.087 0.000 0.917 71 R CB 0.885 31.153 30.300 -0.054 0.000 1.217 71 R HN 0.444 nan 8.270 nan 0.000 0.471 72 L N 2.260 123.458 121.223 -0.041 0.000 2.360 72 L HA 0.162 4.501 4.340 -0.002 0.000 0.276 72 L C 0.780 177.657 176.870 0.011 0.000 1.121 72 L CA 0.005 54.847 54.840 0.004 0.000 0.845 72 L CB 0.840 42.917 42.059 0.031 0.000 1.143 72 L HN 0.759 nan 8.230 nan 0.000 0.452 73 I N 1.398 121.984 120.570 0.027 0.000 3.941 73 I HA 0.159 4.328 4.170 -0.002 0.000 0.321 73 I C 0.414 176.554 176.117 0.039 0.000 1.284 73 I CA 0.473 61.790 61.300 0.028 0.000 1.226 73 I CB 0.316 38.334 38.000 0.029 0.000 1.045 73 I HN 0.601 nan 8.210 nan 0.000 0.420 74 S N -0.411 115.321 115.700 0.053 0.000 2.560 74 S HA 0.597 5.066 4.470 -0.002 0.000 0.283 74 S C -0.408 174.228 174.600 0.059 0.000 1.141 74 S CA 0.031 58.262 58.200 0.051 0.000 0.902 74 S CB 0.404 63.636 63.200 0.053 0.000 1.104 74 S HN 0.730 nan 8.310 nan 0.000 0.454 75 G N 3.415 112.241 108.800 0.043 0.000 2.655 75 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.680 75 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.680 75 G C -0.690 174.233 174.900 0.038 0.000 1.302 75 G CA 0.080 45.203 45.100 0.038 0.000 0.872 75 G HN 0.672 nan 8.290 nan 0.000 0.540 76 D N 0.487 120.904 120.400 0.029 0.000 2.479 76 D HA 0.408 5.047 4.640 -0.002 0.000 0.218 76 D C 1.638 177.959 176.300 0.034 0.000 1.177 76 D CA 1.404 55.420 54.000 0.028 0.000 0.830 76 D CB 0.599 41.408 40.800 0.015 0.000 1.014 76 D HN 1.896 nan 8.370 nan 0.000 0.503 77 G N 1.008 109.835 108.800 0.045 0.000 2.229 77 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.189 77 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.189 77 G C -0.023 174.853 174.900 -0.041 0.000 1.000 77 G CA -0.462 44.667 45.100 0.049 0.000 0.663 77 G HN 0.147 nan 8.290 nan 0.000 0.493 78 D N 0.057 120.424 120.400 -0.055 0.000 2.478 78 D HA 0.519 5.157 4.640 -0.002 0.000 0.263 78 D C 1.020 177.243 176.300 -0.128 0.000 1.153 78 D CA -0.500 53.450 54.000 -0.083 0.000 1.038 78 D CB 1.052 41.827 40.800 -0.043 0.000 1.120 78 D HN 0.095 nan 8.370 nan 0.000 0.564 79 V N 0.414 120.260 119.914 -0.113 0.000 2.644 79 V HA 0.287 4.406 4.120 -0.002 0.000 0.305 79 V C 1.586 177.641 176.094 -0.065 0.000 1.053 79 V CA 1.844 64.082 62.300 -0.102 0.000 1.186 79 V CB 0.254 32.049 31.823 -0.046 0.000 0.895 79 V HN 0.949 nan 8.190 nan 0.000 0.490 80 G N 3.650 112.411 108.800 -0.065 0.000 2.232 80 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.226 80 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.226 80 G C 0.385 175.281 174.900 -0.007 0.000 0.996 80 G CA 0.054 45.145 45.100 -0.014 0.000 0.626 80 G HN 0.772 nan 8.290 nan 0.000 0.509 81 S N 0.005 115.671 115.700 -0.057 0.000 2.560 81 S HA 0.464 4.933 4.470 -0.002 0.000 0.284 81 S C 0.327 175.026 174.600 0.165 0.000 1.327 81 S CA 0.197 58.415 58.200 0.031 0.000 1.055 81 S CB 1.979 65.201 63.200 0.038 0.000 0.868 81 S HN 0.822 nan 8.310 nan 0.000 0.506 82 V N 4.508 124.547 119.914 0.208 0.000 2.448 82 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 82 V C 0.138 176.345 176.094 0.188 0.000 1.025 82 V CA -0.863 61.578 62.300 0.234 0.000 0.859 82 V CB 1.438 33.343 31.823 0.137 0.000 0.988 82 V HN 0.901 nan 8.190 nan 0.000 0.431 83 R N 2.761 123.340 120.500 0.133 0.000 2.589 83 R HA 0.744 5.083 4.340 -0.002 0.000 0.293 83 R C -0.690 175.561 176.300 -0.081 0.000 0.963 83 R CA -0.762 55.286 56.100 -0.086 0.000 0.905 83 R CB 2.321 32.361 30.300 -0.432 0.000 1.144 83 R HN 0.668 nan 8.270 nan 0.000 0.459 84 E N 2.503 122.657 120.200 -0.075 0.000 2.134 84 E HA 0.279 4.628 4.350 -0.002 0.000 0.278 84 E C -1.317 175.225 176.600 -0.097 0.000 0.959 84 E CA -0.853 55.515 56.400 -0.053 0.000 0.783 84 E CB 1.774 31.461 29.700 -0.020 0.000 1.095 84 E HN 0.408 nan 8.360 nan 0.000 0.399 85 V N 4.007 123.859 119.914 -0.103 0.000 2.448 85 V HA 0.236 4.355 4.120 -0.002 0.000 0.295 85 V C 0.005 176.047 176.094 -0.088 0.000 1.025 85 V CA -0.643 61.576 62.300 -0.135 0.000 0.859 85 V CB 1.834 33.539 31.823 -0.196 0.000 0.988 85 V HN 0.745 nan 8.190 nan 0.000 0.431 86 T N 5.131 119.640 114.554 -0.076 0.000 2.738 86 T HA 0.447 4.796 4.350 -0.002 0.000 0.298 86 T C -0.514 174.120 174.700 -0.109 0.000 0.962 86 T CA -0.267 61.811 62.100 -0.037 0.000 0.972 86 T CB 0.987 69.873 68.868 0.029 0.000 0.928 86 T HN 0.537 nan 8.240 nan 0.000 0.474 87 V N 7.964 127.803 119.914 -0.125 0.000 2.607 87 V HA 0.565 4.684 4.120 -0.002 0.000 0.289 87 V C 0.371 176.201 176.094 -0.439 0.000 1.053 87 V CA -1.014 61.168 62.300 -0.197 0.000 0.996 87 V CB 0.574 32.312 31.823 -0.143 0.000 0.995 87 V HN 0.881 nan 8.190 nan 0.000 0.476 88 I N 4.622 124.823 120.570 -0.614 0.000 2.395 88 I HA 0.716 4.885 4.170 -0.002 0.000 0.289 88 I C -0.073 175.783 176.117 -0.435 0.000 1.023 88 I CA 0.536 61.053 61.300 -1.305 0.000 1.350 88 I CB 1.295 38.760 38.000 -0.892 0.000 1.409 88 I HN 0.627 nan 8.210 nan 0.000 0.507 89 S N 2.948 118.574 115.700 -0.124 0.000 2.638 89 S HA 0.642 5.111 4.470 -0.002 0.000 0.274 89 S C 0.678 175.462 174.600 0.307 0.000 1.157 89 S CA -0.073 58.213 58.200 0.144 0.000 0.826 89 S CB 1.481 64.730 63.200 0.080 0.000 1.139 89 S HN 0.898 nan 8.310 nan 0.000 0.474 90 G N 0.775 109.669 108.800 0.156 0.000 2.464 90 G HA2 0.128 4.086 3.960 -0.002 0.000 0.217 90 G HA3 0.128 4.086 3.960 -0.002 0.000 0.217 90 G C 0.344 175.298 174.900 0.090 0.000 1.138 90 G CA 0.556 45.726 45.100 0.117 0.000 0.793 90 G HN 0.415 nan 8.290 nan 0.000 0.539 91 L N 0.753 122.030 121.223 0.089 0.000 2.470 91 L HA 0.334 4.673 4.340 -0.002 0.000 0.243 91 L C -1.794 175.143 176.870 0.112 0.000 1.227 91 L CA -1.783 53.101 54.840 0.073 0.000 0.824 91 L CB -0.074 42.020 42.059 0.058 0.000 1.175 91 L HN -0.106 nan 8.230 nan 0.000 0.503 92 P HA -0.020 nan 4.420 nan 0.000 0.268 92 P C -0.733 176.707 177.300 0.233 0.000 1.208 92 P CA -0.185 62.958 63.100 0.071 0.000 0.777 92 P CB 0.141 31.861 31.700 0.033 0.000 0.875 93 F N 0.748 120.708 119.950 0.016 0.000 2.590 93 F HA -0.005 4.521 4.527 -0.003 0.000 0.389 93 F C 1.309 177.122 175.800 0.021 0.000 1.049 93 F CA 0.112 58.123 58.000 0.019 0.000 1.199 93 F CB -1.080 37.930 39.000 0.017 0.000 1.058 93 F HN 0.174 nan 8.300 nan 0.000 0.556 94 S N 1.695 117.506 115.700 0.185 0.000 2.600 94 S HA 0.313 4.781 4.470 -0.002 0.000 0.265 94 S C 0.422 175.083 174.600 0.101 0.000 1.325 94 S CA -0.548 57.729 58.200 0.129 0.000 1.002 94 S CB 1.335 64.601 63.200 0.110 0.000 0.921 94 S HN 0.660 nan 8.310 nan 0.000 0.554 95 T N 0.520 115.146 114.554 0.121 0.000 2.863 95 T HA 0.588 4.937 4.350 -0.002 0.000 0.285 95 T C -0.993 173.796 174.700 0.148 0.000 1.009 95 T CA -0.464 61.692 62.100 0.094 0.000 0.989 95 T CB 1.187 70.106 68.868 0.085 0.000 1.004 95 T HN 0.422 nan 8.240 nan 0.000 0.455 96 S N 2.074 117.805 115.700 0.051 0.000 2.571 96 S HA 0.651 5.120 4.470 -0.002 0.000 0.284 96 S C -0.576 174.047 174.600 0.038 0.000 1.128 96 S CA -0.660 57.560 58.200 0.034 0.000 0.970 96 S CB 1.331 64.412 63.200 -0.199 0.000 1.039 96 S HN 0.999 nan 8.310 nan 0.000 0.485 97 T N 1.788 116.412 114.554 0.116 0.000 2.767 97 T HA 0.675 5.024 4.350 -0.002 0.000 0.284 97 T C -0.668 174.112 174.700 0.134 0.000 0.973 97 T CA -0.667 61.492 62.100 0.098 0.000 0.996 97 T CB 0.967 69.901 68.868 0.109 0.000 0.927 97 T HN 0.576 nan 8.240 nan 0.000 0.456 98 E N 2.100 122.373 120.200 0.122 0.000 2.266 98 E HA 0.483 4.831 4.350 -0.002 0.000 0.268 98 E C -0.727 176.084 176.600 0.351 0.000 0.879 98 E CA -1.003 55.535 56.400 0.230 0.000 0.762 98 E CB 2.722 32.477 29.700 0.092 0.000 1.199 98 E HN 0.601 nan 8.360 nan 0.000 0.422 99 R N 2.881 123.625 120.500 0.407 0.000 2.494 99 R HA 0.369 4.708 4.340 -0.002 0.000 0.305 99 R C -0.971 175.485 176.300 0.260 0.000 0.959 99 R CA -0.672 55.616 56.100 0.314 0.000 0.864 99 R CB 1.063 31.481 30.300 0.196 0.000 1.159 99 R HN 0.528 nan 8.270 nan 0.000 0.446 100 L N 5.062 126.210 121.223 -0.126 0.000 2.407 100 L HA 0.099 4.438 4.340 -0.002 0.000 0.282 100 L C 0.551 177.375 176.870 -0.078 0.000 1.110 100 L CA 0.005 54.621 54.840 -0.374 0.000 0.863 100 L CB 0.829 42.307 42.059 -0.968 0.000 1.207 100 L HN 0.821 nan 8.230 nan 0.000 0.454 101 E N 4.449 124.698 120.200 0.081 0.000 2.190 101 E HA 0.040 4.389 4.350 -0.002 0.000 0.191 101 E C -0.457 176.267 176.600 0.206 0.000 0.978 101 E CA 0.633 57.110 56.400 0.129 0.000 0.839 101 E CB 0.530 30.321 29.700 0.151 0.000 0.787 101 E HN 0.456 nan 8.360 nan 0.000 0.473 102 F N 0.381 120.346 119.950 0.025 0.000 2.635 102 F HA 0.319 4.845 4.527 -0.003 0.000 0.314 102 F C -1.648 174.190 175.800 0.062 0.000 1.119 102 F CA -1.199 56.825 58.000 0.041 0.000 1.000 102 F CB 1.387 40.419 39.000 0.053 0.000 1.278 102 F HN -0.246 nan 8.300 nan 0.000 0.446 103 V N 2.107 121.579 119.914 -0.738 0.000 2.760 103 V HA 0.666 4.785 4.120 -0.002 0.000 0.309 103 V C -1.930 173.692 176.094 -0.787 0.000 1.077 103 V CA -0.469 61.505 62.300 -0.542 0.000 0.910 103 V CB 1.828 33.554 31.823 -0.161 0.000 1.008 103 V HN 0.812 nan 8.190 nan 0.000 0.424 104 D N 2.702 122.799 120.400 -0.504 0.000 2.389 104 D HA 0.332 4.971 4.640 -0.002 0.000 0.256 104 D C 0.109 176.261 176.300 -0.247 0.000 1.239 104 D CA -0.149 53.659 54.000 -0.320 0.000 0.925 104 D CB 1.863 42.559 40.800 -0.172 0.000 1.145 104 D HN 0.657 nan 8.370 nan 0.000 0.542 105 D N 1.568 121.881 120.400 -0.146 0.000 2.264 105 D HA -0.138 4.500 4.640 -0.002 0.000 0.208 105 D C 1.228 177.317 176.300 -0.352 0.000 0.966 105 D CA 0.512 54.426 54.000 -0.143 0.000 0.864 105 D CB 0.550 41.389 40.800 0.066 0.000 0.933 105 D HN 0.501 nan 8.370 nan 0.000 0.499 106 D N -0.069 120.147 120.400 -0.306 0.000 2.120 106 D HA -0.122 4.517 4.640 -0.002 0.000 0.202 106 D C 1.444 177.440 176.300 -0.505 0.000 0.972 106 D CA 0.924 54.696 54.000 -0.380 0.000 0.837 106 D CB 0.089 40.669 40.800 -0.365 0.000 0.989 106 D HN 0.270 nan 8.370 nan 0.000 0.469 107 H N 0.252 119.138 119.070 -0.307 0.000 2.551 107 H HA 0.263 4.818 4.556 -0.002 0.000 0.271 107 H C 0.190 175.202 175.328 -0.527 0.000 0.984 107 H CA 0.084 55.941 56.048 -0.318 0.000 1.164 107 H CB 0.483 30.126 29.762 -0.200 0.000 1.437 107 H HN 0.143 nan 8.280 nan 0.000 0.550 108 R N 0.294 120.346 120.500 -0.747 0.000 3.084 108 R HA -0.107 4.232 4.340 -0.002 0.000 0.258 108 R C -1.236 174.557 176.300 -0.844 0.000 0.914 108 R CA 0.105 55.318 56.100 -1.478 0.000 0.646 108 R CB -1.917 27.670 30.300 -1.188 0.000 1.330 108 R HN -0.047 nan 8.270 nan 0.000 0.465 109 V N 2.163 121.791 119.914 -0.476 0.000 2.638 109 V HA 0.644 4.763 4.120 -0.002 0.000 0.306 109 V C -0.144 176.085 176.094 0.226 0.000 1.052 109 V CA -0.813 61.434 62.300 -0.089 0.000 0.885 109 V CB 2.341 33.950 31.823 -0.355 0.000 0.999 109 V HN 0.340 nan 8.190 nan 0.000 0.424 110 L N 3.994 125.433 121.223 0.361 0.000 2.431 110 L HA 0.899 5.238 4.340 -0.002 0.000 0.266 110 L C -0.409 176.668 176.870 0.345 0.000 0.978 110 L CA 0.017 55.063 54.840 0.343 0.000 0.822 110 L CB 2.325 44.586 42.059 0.338 0.000 1.310 110 L HN 0.820 nan 8.230 nan 0.000 0.409 111 S N 3.711 119.617 115.700 0.344 0.000 2.547 111 S HA 0.812 5.281 4.470 -0.002 0.000 0.281 111 S C -0.951 173.840 174.600 0.320 0.000 1.118 111 S CA -0.567 57.803 58.200 0.284 0.000 0.947 111 S CB 1.561 64.908 63.200 0.245 0.000 1.053 111 S HN 0.621 nan 8.310 nan 0.000 0.482 112 F N 0.885 120.958 119.950 0.205 0.000 2.664 112 F HA 0.904 5.429 4.527 -0.003 0.000 0.317 112 F C -0.723 175.198 175.800 0.202 0.000 1.108 112 F CA -1.177 56.950 58.000 0.213 0.000 0.957 112 F CB 1.390 40.602 39.000 0.352 0.000 1.365 112 F HN 0.937 nan 8.300 nan 0.000 0.475 113 R N 0.799 121.533 120.500 0.391 0.000 2.774 113 R HA 0.783 5.122 4.340 -0.002 0.000 0.272 113 R C -2.253 174.282 176.300 0.392 0.000 1.000 113 R CA -1.109 55.142 56.100 0.251 0.000 0.906 113 R CB 1.804 32.187 30.300 0.139 0.000 1.227 113 R HN 0.602 nan 8.270 nan 0.000 0.468 114 V N 2.365 122.486 119.914 0.345 0.000 2.432 114 V HA 0.131 4.250 4.120 -0.002 0.000 0.271 114 V C 0.097 176.337 176.094 0.242 0.000 1.046 114 V CA -0.558 61.931 62.300 0.315 0.000 0.945 114 V CB 1.410 33.408 31.823 0.291 0.000 0.992 114 V HN 0.496 nan 8.190 nan 0.000 0.471 115 V N 5.401 125.445 119.914 0.216 0.000 2.387 115 V HA 0.308 4.426 4.120 -0.002 0.000 0.260 115 V C 1.275 177.463 176.094 0.157 0.000 1.054 115 V CA -0.074 62.326 62.300 0.166 0.000 0.967 115 V CB 0.412 32.321 31.823 0.144 0.000 1.036 115 V HN 1.132 nan 8.190 nan 0.000 0.481 116 G N 4.655 113.536 108.800 0.135 0.000 2.924 116 G HA2 0.091 4.050 3.960 -0.002 0.000 0.330 116 G HA3 0.091 4.050 3.960 -0.002 0.000 0.330 116 G C 0.515 175.457 174.900 0.069 0.000 0.207 116 G CA 0.530 45.689 45.100 0.098 0.000 1.226 116 G HN 1.193 nan 8.290 nan 0.000 0.313 117 G N 0.992 109.796 108.800 0.006 0.000 3.140 117 G HA2 0.582 4.541 3.960 -0.002 0.000 0.271 117 G HA3 0.582 4.541 3.960 -0.002 0.000 0.271 117 G C -0.608 173.929 174.900 -0.606 0.000 1.370 117 G CA -0.563 44.360 45.100 -0.295 0.000 1.014 117 G HN 0.606 nan 8.290 nan 0.000 0.541 118 E N 0.898 120.720 120.200 -0.630 0.000 1.893 118 E HA 0.304 4.653 4.350 -0.002 0.000 0.269 118 E C -0.726 175.563 176.600 -0.518 0.000 1.129 118 E CA -0.315 55.829 56.400 -0.426 0.000 0.904 118 E CB -0.611 28.981 29.700 -0.180 0.000 1.077 118 E HN 0.407 nan 8.360 nan 0.000 0.407 119 H N 2.868 121.953 119.070 0.025 0.000 2.851 119 H HA 0.305 4.861 4.556 0.000 0.000 0.372 119 H C 0.753 176.092 175.328 0.018 0.000 1.158 119 H CA -0.878 55.182 56.048 0.020 0.000 1.159 119 H CB 1.436 31.214 29.762 0.026 0.000 1.757 119 H HN 0.269 nan 8.280 nan 0.000 0.546 120 R N 1.053 121.631 120.500 0.131 0.000 2.103 120 R HA -0.018 4.320 4.340 -0.002 0.000 0.242 120 R C 0.187 176.540 176.300 0.088 0.000 1.142 120 R CA 0.925 57.065 56.100 0.066 0.000 0.960 120 R CB -0.206 30.106 30.300 0.019 0.000 0.858 120 R HN 0.492 nan 8.270 nan 0.000 0.439 121 L N 3.549 124.845 121.223 0.121 0.000 2.259 121 L HA 0.199 4.538 4.340 -0.002 0.000 0.288 121 L C -0.005 176.970 176.870 0.176 0.000 1.051 121 L CA -0.465 54.452 54.840 0.129 0.000 0.824 121 L CB 1.083 43.207 42.059 0.108 0.000 1.206 121 L HN -0.067 nan 8.230 nan 0.000 0.429 122 K N 2.068 122.565 120.400 0.161 0.000 2.118 122 K HA 0.424 4.743 4.320 -0.002 0.000 0.254 122 K C -0.036 176.665 176.600 0.169 0.000 0.961 122 K CA -0.904 55.487 56.287 0.174 0.000 0.876 122 K CB 1.334 33.906 32.500 0.120 0.000 1.077 122 K HN 0.468 nan 8.250 nan 0.000 0.440 123 N N -0.670 118.136 118.700 0.176 0.000 2.776 123 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 123 N C -1.141 174.460 175.510 0.152 0.000 1.112 123 N CA 0.537 53.673 53.050 0.143 0.000 0.733 123 N CB -1.884 36.661 38.487 0.097 0.000 1.097 123 N HN 0.663 nan 8.380 nan 0.000 0.558 124 Y N 1.969 122.320 120.300 0.084 0.000 2.610 124 Y HA 0.212 4.761 4.550 -0.001 0.000 0.332 124 Y C 0.458 176.377 175.900 0.031 0.000 1.201 124 Y CA 0.522 58.657 58.100 0.059 0.000 1.465 124 Y CB 0.565 39.047 38.460 0.038 0.000 1.283 124 Y HN 0.007 nan 8.280 nan 0.000 0.563 125 K N 4.241 124.289 120.400 -0.586 0.000 2.523 125 K HA 0.544 4.863 4.320 -0.002 0.000 0.257 125 K C -1.764 174.448 176.600 -0.647 0.000 0.932 125 K CA -0.507 55.508 56.287 -0.454 0.000 0.812 125 K CB 1.652 34.039 32.500 -0.188 0.000 1.326 125 K HN 0.767 nan 8.250 nan 0.000 0.433 126 S N 0.840 116.180 115.700 -0.600 0.000 2.564 126 S HA 0.662 5.131 4.470 -0.002 0.000 0.274 126 S C -1.268 173.249 174.600 -0.139 0.000 1.124 126 S CA -0.687 57.306 58.200 -0.345 0.000 0.869 126 S CB 1.902 64.942 63.200 -0.268 0.000 1.105 126 S HN 0.216 nan 8.310 nan 0.000 0.472 127 V N 1.859 121.811 119.914 0.064 0.000 2.531 127 V HA 0.681 4.800 4.120 -0.002 0.000 0.301 127 V C -0.471 175.797 176.094 0.290 0.000 1.034 127 V CA -0.387 61.993 62.300 0.134 0.000 0.865 127 V CB 1.846 33.678 31.823 0.015 0.000 0.995 127 V HN 1.065 nan 8.190 nan 0.000 0.424 128 T N 3.301 118.042 114.554 0.311 0.000 2.824 128 T HA 0.647 4.995 4.350 -0.002 0.000 0.282 128 T C -0.259 174.637 174.700 0.327 0.000 0.993 128 T CA -0.547 61.775 62.100 0.370 0.000 0.967 128 T CB 1.632 70.715 68.868 0.359 0.000 0.960 128 T HN 0.872 nan 8.240 nan 0.000 0.441 129 S N 1.386 117.287 115.700 0.334 0.000 2.542 129 S HA 0.836 5.305 4.470 -0.002 0.000 0.293 129 S C -0.964 173.736 174.600 0.168 0.000 1.089 129 S CA -0.759 57.557 58.200 0.194 0.000 0.961 129 S CB 1.542 64.860 63.200 0.196 0.000 1.062 129 S HN 0.440 nan 8.310 nan 0.000 0.483 130 V N 2.360 122.318 119.914 0.073 0.000 2.444 130 V HA 0.567 4.686 4.120 -0.002 0.000 0.294 130 V C -0.897 175.178 176.094 -0.032 0.000 1.022 130 V CA -0.658 61.684 62.300 0.070 0.000 0.850 130 V CB 1.156 33.070 31.823 0.152 0.000 0.992 130 V HN 0.989 nan 8.190 nan 0.000 0.426 131 N N 2.461 121.158 118.700 -0.004 0.000 2.249 131 N HA 0.466 5.205 4.740 -0.002 0.000 0.296 131 N C -1.107 174.278 175.510 -0.208 0.000 1.051 131 N CA -0.716 52.255 53.050 -0.131 0.000 0.815 131 N CB 2.598 41.039 38.487 -0.076 0.000 1.487 131 N HN 0.810 nan 8.380 nan 0.000 0.475 132 E N 1.762 121.717 120.200 -0.409 0.000 2.242 132 E HA 0.501 4.850 4.350 -0.002 0.000 0.275 132 E C -1.257 174.864 176.600 -0.798 0.000 1.002 132 E CA -0.373 55.783 56.400 -0.407 0.000 0.841 132 E CB 0.868 30.417 29.700 -0.252 0.000 1.109 132 E HN 0.332 nan 8.360 nan 0.000 0.394 133 F N 2.108 121.782 119.950 -0.461 0.000 2.603 133 F HA 0.362 4.887 4.527 -0.002 0.000 0.317 133 F C -0.613 175.000 175.800 -0.311 0.000 1.066 133 F CA -1.088 56.641 58.000 -0.451 0.000 0.941 133 F CB 1.242 39.790 39.000 -0.753 0.000 1.291 133 F HN 0.337 nan 8.300 nan 0.000 0.472 134 L N 2.720 123.992 121.223 0.083 0.000 2.305 134 L HA 0.401 4.740 4.340 -0.002 0.000 0.281 134 L C -0.124 176.900 176.870 0.257 0.000 1.085 134 L CA -0.190 54.726 54.840 0.127 0.000 0.813 134 L CB 0.481 42.593 42.059 0.089 0.000 1.157 134 L HN 0.528 nan 8.230 nan 0.000 0.436 135 N N 3.614 122.500 118.700 0.310 0.000 2.402 135 N HA 0.038 4.777 4.740 -0.002 0.000 0.252 135 N C 0.756 176.369 175.510 0.173 0.000 1.118 135 N CA 0.048 53.292 53.050 0.324 0.000 0.945 135 N CB 1.019 39.693 38.487 0.312 0.000 1.147 135 N HN 0.853 nan 8.380 nan 0.000 0.495 136 Q N 2.268 122.155 119.800 0.145 0.000 2.181 136 Q HA -0.175 4.163 4.340 -0.002 0.000 0.205 136 Q C 0.035 176.074 176.000 0.066 0.000 0.980 136 Q CA 1.443 57.301 55.803 0.092 0.000 0.862 136 Q CB 0.026 28.811 28.738 0.077 0.000 0.905 136 Q HN 0.431 nan 8.270 nan 0.000 0.429 137 D N 1.085 121.521 120.400 0.060 0.000 2.149 137 D HA -0.082 4.557 4.640 -0.002 0.000 0.201 137 D C 1.788 178.113 176.300 0.041 0.000 0.972 137 D CA 1.768 55.792 54.000 0.039 0.000 0.835 137 D CB 0.060 40.875 40.800 0.025 0.000 0.966 137 D HN 0.486 nan 8.370 nan 0.000 0.476 138 S N -2.065 113.670 115.700 0.058 0.000 2.559 138 S HA 0.382 4.850 4.470 -0.002 0.000 0.226 138 S C 1.778 176.412 174.600 0.056 0.000 1.030 138 S CA 0.470 58.700 58.200 0.051 0.000 0.956 138 S CB 1.032 64.263 63.200 0.051 0.000 0.900 138 S HN 0.261 nan 8.310 nan 0.000 0.510 139 G N 1.482 110.325 108.800 0.071 0.000 2.184 139 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.264 139 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.264 139 G C 0.049 174.996 174.900 0.079 0.000 0.975 139 G CA 0.635 45.776 45.100 0.067 0.000 0.642 139 G HN 0.593 nan 8.290 nan 0.000 0.536 140 K N -0.331 120.131 120.400 0.103 0.000 2.109 140 K HA 0.660 4.979 4.320 -0.002 0.000 0.243 140 K C 0.472 177.174 176.600 0.169 0.000 1.006 140 K CA -0.771 55.586 56.287 0.117 0.000 0.917 140 K CB 1.891 34.459 32.500 0.114 0.000 1.081 140 K HN 0.007 nan 8.250 nan 0.000 0.468 141 V N 1.746 121.751 119.914 0.150 0.000 2.904 141 V HA 0.295 4.414 4.120 -0.002 0.000 0.305 141 V C -0.801 175.446 176.094 0.255 0.000 1.067 141 V CA -0.112 62.272 62.300 0.139 0.000 1.044 141 V CB 0.652 32.513 31.823 0.063 0.000 1.050 141 V HN 0.757 nan 8.190 nan 0.000 0.475 142 Y N 0.350 120.728 120.300 0.130 0.000 2.597 142 Y HA 0.748 5.296 4.550 -0.002 0.000 0.340 142 Y C -0.705 175.278 175.900 0.139 0.000 1.097 142 Y CA -1.000 57.163 58.100 0.105 0.000 1.037 142 Y CB 1.622 40.102 38.460 0.033 0.000 1.305 142 Y HN 0.411 nan 8.280 nan 0.000 0.463 143 T N 2.446 117.107 114.554 0.178 0.000 2.856 143 T HA 0.603 4.951 4.350 -0.002 0.000 0.283 143 T C -1.293 173.542 174.700 0.225 0.000 1.008 143 T CA -0.675 61.496 62.100 0.118 0.000 0.997 143 T CB 1.589 70.511 68.868 0.090 0.000 0.992 143 T HN 0.585 nan 8.240 nan 0.000 0.454 144 V N 3.816 123.874 119.914 0.239 0.000 2.357 144 V HA 0.415 4.534 4.120 -0.002 0.000 0.284 144 V C -0.220 175.972 176.094 0.164 0.000 1.018 144 V CA -0.671 61.765 62.300 0.227 0.000 0.841 144 V CB 1.549 33.536 31.823 0.274 0.000 0.991 144 V HN 0.680 nan 8.190 nan 0.000 0.437 145 V N 7.017 127.004 119.914 0.121 0.000 2.398 145 V HA 0.477 4.596 4.120 -0.002 0.000 0.286 145 V C -0.127 176.020 176.094 0.087 0.000 1.026 145 V CA -0.430 61.937 62.300 0.111 0.000 0.868 145 V CB 1.612 33.491 31.823 0.094 0.000 0.982 145 V HN 0.614 nan 8.190 nan 0.000 0.443 146 L N 4.778 126.044 121.223 0.071 0.000 2.313 146 L HA 0.661 5.000 4.340 -0.002 0.000 0.283 146 L C -0.229 176.652 176.870 0.018 0.000 1.013 146 L CA -0.316 54.491 54.840 -0.055 0.000 0.816 146 L CB 1.909 43.804 42.059 -0.273 0.000 1.236 146 L HN 0.669 nan 8.230 nan 0.000 0.419 147 E N 2.476 122.712 120.200 0.061 0.000 2.244 147 E HA 0.410 4.759 4.350 -0.002 0.000 0.260 147 E C -1.157 175.575 176.600 0.221 0.000 0.884 147 E CA -0.433 56.097 56.400 0.218 0.000 0.777 147 E CB 1.717 31.576 29.700 0.265 0.000 1.197 147 E HN 0.618 nan 8.360 nan 0.000 0.416 148 S N 3.040 118.925 115.700 0.309 0.000 2.578 148 S HA 0.697 5.166 4.470 -0.002 0.000 0.301 148 S C -0.760 173.994 174.600 0.258 0.000 1.091 148 S CA -0.709 57.673 58.200 0.303 0.000 1.032 148 S CB 0.810 64.272 63.200 0.437 0.000 1.064 148 S HN 0.519 nan 8.310 nan 0.000 0.508 149 Y N -1.370 119.009 120.300 0.132 0.000 2.634 149 Y HA 0.871 5.421 4.550 -0.001 0.000 0.340 149 Y C -0.432 175.383 175.900 -0.140 0.000 1.058 149 Y CA -0.996 57.029 58.100 -0.126 0.000 1.081 149 Y CB 1.367 39.687 38.460 -0.233 0.000 1.295 149 Y HN 0.769 nan 8.280 nan 0.000 0.487 150 T N 1.325 115.858 114.554 -0.036 0.000 2.916 150 T HA 0.705 5.054 4.350 -0.002 0.000 0.298 150 T C -2.172 172.550 174.700 0.037 0.000 1.031 150 T CA -0.507 61.584 62.100 -0.015 0.000 0.993 150 T CB 1.284 70.136 68.868 -0.027 0.000 1.045 150 T HN 1.189 nan 8.240 nan 0.000 0.454 151 V N 3.460 123.459 119.914 0.143 0.000 3.120 151 V HA 0.485 4.604 4.120 -0.002 0.000 0.303 151 V C -1.520 174.651 176.094 0.129 0.000 1.238 151 V CA -0.883 61.520 62.300 0.170 0.000 1.008 151 V CB 2.435 34.441 31.823 0.304 0.000 1.064 151 V HN 1.028 nan 8.190 nan 0.000 0.434 152 D N 4.129 124.596 120.400 0.112 0.000 2.382 152 D HA 0.357 4.995 4.640 -0.002 0.000 0.245 152 D C 0.227 176.577 176.300 0.083 0.000 1.120 152 D CA 0.353 54.401 54.000 0.081 0.000 0.890 152 D CB 1.094 41.938 40.800 0.072 0.000 1.201 152 D HN 0.509 nan 8.370 nan 0.000 0.433 153 I N 4.135 124.742 120.570 0.062 0.000 2.505 153 I HA 0.071 4.239 4.170 -0.002 0.000 0.287 153 I C -1.611 174.532 176.117 0.044 0.000 1.104 153 I CA -1.368 59.965 61.300 0.055 0.000 1.387 153 I CB 0.085 38.109 38.000 0.039 0.000 1.404 153 I HN 0.090 nan 8.210 nan 0.000 0.528 154 P HA 0.110 nan 4.420 nan 0.000 0.275 154 P C -0.546 176.764 177.300 0.016 0.000 1.266 154 P CA -0.495 62.623 63.100 0.030 0.000 0.793 154 P CB 0.557 32.272 31.700 0.025 0.000 1.074 155 E N -0.108 120.099 120.200 0.011 0.000 2.366 155 E HA 0.252 4.601 4.350 -0.002 0.000 0.266 155 E C 1.175 177.773 176.600 -0.003 0.000 1.015 155 E CA 0.780 57.182 56.400 0.004 0.000 0.906 155 E CB -0.246 29.455 29.700 0.003 0.000 0.979 155 E HN 0.832 nan 8.360 nan 0.000 0.443 156 G N 3.451 112.249 108.800 -0.003 0.000 2.132 156 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.228 156 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.228 156 G C 0.066 174.959 174.900 -0.011 0.000 1.000 156 G CA -0.211 44.883 45.100 -0.008 0.000 0.693 156 G HN 0.470 nan 8.290 nan 0.000 0.515 157 N N -0.075 118.622 118.700 -0.004 0.000 2.242 157 N HA 0.661 5.400 4.740 -0.002 0.000 0.292 157 N C 0.104 175.619 175.510 0.008 0.000 1.125 157 N CA 0.313 53.362 53.050 -0.003 0.000 0.783 157 N CB 1.916 40.400 38.487 -0.005 0.000 1.558 157 N HN 0.417 nan 8.380 nan 0.000 0.472 158 T N -2.555 112.005 114.554 0.010 0.000 2.922 158 T HA 0.235 4.584 4.350 -0.002 0.000 0.285 158 T C 1.113 175.829 174.700 0.026 0.000 1.005 158 T CA -0.515 61.594 62.100 0.015 0.000 1.061 158 T CB 1.901 70.777 68.868 0.012 0.000 1.007 158 T HN 0.566 nan 8.240 nan 0.000 0.502 159 E N 0.645 120.859 120.200 0.024 0.000 2.118 159 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 159 E C 1.508 178.132 176.600 0.040 0.000 0.992 159 E CA 1.551 57.969 56.400 0.030 0.000 0.804 159 E CB -0.017 29.692 29.700 0.013 0.000 0.741 159 E HN 0.805 nan 8.360 nan 0.000 0.458 160 E N 0.822 121.041 120.200 0.032 0.000 2.077 160 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 160 E C 1.704 178.337 176.600 0.055 0.000 0.989 160 E CA 1.488 57.910 56.400 0.037 0.000 0.800 160 E CB -0.045 29.670 29.700 0.025 0.000 0.746 160 E HN 0.332 nan 8.360 nan 0.000 0.452 161 D N -0.444 119.986 120.400 0.051 0.000 2.194 161 D HA -0.068 4.571 4.640 -0.002 0.000 0.204 161 D C 2.020 178.381 176.300 0.102 0.000 0.964 161 D CA 1.676 55.712 54.000 0.060 0.000 0.846 161 D CB -0.212 40.604 40.800 0.028 0.000 0.962 161 D HN 0.333 nan 8.370 nan 0.000 0.490 162 T N -0.615 114.001 114.554 0.102 0.000 2.777 162 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 162 T C 1.915 176.734 174.700 0.198 0.000 1.040 162 T CA 0.930 63.122 62.100 0.154 0.000 1.141 162 T CB -0.029 68.912 68.868 0.122 0.000 0.868 162 T HN 0.013 nan 8.240 nan 0.000 0.444 163 K N 0.446 120.947 120.400 0.168 0.000 2.026 163 K HA 0.010 4.329 4.320 -0.002 0.000 0.208 163 K C 2.528 179.232 176.600 0.173 0.000 1.048 163 K CA 1.267 57.675 56.287 0.203 0.000 0.929 163 K CB -0.336 32.241 32.500 0.128 0.000 0.713 163 K HN 0.354 nan 8.250 nan 0.000 0.439 164 M N 0.053 119.735 119.600 0.135 0.000 2.082 164 M HA -0.218 4.260 4.480 -0.002 0.000 0.258 164 M C 1.965 178.349 176.300 0.140 0.000 1.069 164 M CA 1.741 57.113 55.300 0.119 0.000 1.102 164 M CB -0.229 32.431 32.600 0.100 0.000 1.336 164 M HN 0.216 nan 8.290 nan 0.000 0.404 165 F N 0.004 119.961 119.950 0.012 0.000 2.084 165 F HA -0.156 4.369 4.527 -0.003 0.000 0.296 165 F C 1.884 177.658 175.800 -0.044 0.000 1.111 165 F CA 1.647 59.632 58.000 -0.024 0.000 1.224 165 F CB -0.789 38.183 39.000 -0.047 0.000 0.991 165 F HN -0.108 nan 8.300 nan 0.000 0.471 166 V N 0.636 120.418 119.914 -0.220 0.000 2.295 166 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 166 V C 2.147 178.092 176.094 -0.250 0.000 1.049 166 V CA 2.216 64.258 62.300 -0.430 0.000 1.024 166 V CB -0.826 30.708 31.823 -0.481 0.000 0.648 166 V HN 0.242 nan 8.190 nan 0.000 0.447 167 D N 0.012 120.419 120.400 0.012 0.000 2.149 167 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 167 D C 2.303 178.618 176.300 0.026 0.000 0.990 167 D CA 1.885 55.961 54.000 0.126 0.000 0.839 167 D CB -0.395 40.496 40.800 0.152 0.000 0.948 167 D HN 0.410 nan 8.370 nan 0.000 0.460 168 T N 0.107 114.635 114.554 -0.043 0.000 2.708 168 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 168 T C 2.236 176.895 174.700 -0.068 0.000 1.037 168 T CA 0.949 63.026 62.100 -0.039 0.000 1.146 168 T CB -0.371 68.479 68.868 -0.030 0.000 0.865 168 T HN -0.034 nan 8.240 nan 0.000 0.435 169 V N 1.367 121.158 119.914 -0.206 0.000 2.233 169 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 169 V C 2.702 178.782 176.094 -0.022 0.000 1.050 169 V CA 1.504 63.711 62.300 -0.156 0.000 1.010 169 V CB -0.907 30.683 31.823 -0.390 0.000 0.637 169 V HN 0.299 nan 8.190 nan 0.000 0.444 170 V N -0.012 119.884 119.914 -0.031 0.000 2.282 170 V HA -0.306 3.812 4.120 -0.002 0.000 0.249 170 V C 2.510 178.685 176.094 0.134 0.000 1.057 170 V CA 2.405 64.761 62.300 0.094 0.000 1.032 170 V CB -0.763 31.156 31.823 0.160 0.000 0.645 170 V HN 0.499 nan 8.190 nan 0.000 0.447 171 K N 0.200 120.663 120.400 0.105 0.000 2.147 171 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 171 K C 1.845 178.514 176.600 0.115 0.000 1.049 171 K CA 1.482 57.832 56.287 0.106 0.000 0.936 171 K CB -0.547 32.000 32.500 0.079 0.000 0.722 171 K HN 0.446 nan 8.250 nan 0.000 0.446 172 L N 0.456 121.745 121.223 0.110 0.000 2.109 172 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 172 L C 1.776 178.805 176.870 0.265 0.000 1.086 172 L CA 0.917 55.841 54.840 0.140 0.000 0.760 172 L CB -0.467 41.633 42.059 0.068 0.000 0.910 172 L HN 0.205 nan 8.230 nan 0.000 0.437 173 N N 0.234 119.086 118.700 0.252 0.000 2.106 173 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 173 N C 1.904 177.606 175.510 0.321 0.000 1.029 173 N CA 1.220 54.431 53.050 0.268 0.000 0.848 173 N CB -0.319 38.295 38.487 0.212 0.000 1.007 173 N HN 0.279 nan 8.380 nan 0.000 0.423 174 L N 0.827 122.200 121.223 0.249 0.000 2.201 174 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 174 L C 2.202 179.149 176.870 0.128 0.000 1.105 174 L CA 0.918 55.860 54.840 0.170 0.000 0.775 174 L CB -0.366 41.778 42.059 0.142 0.000 0.913 174 L HN 0.208 nan 8.230 nan 0.000 0.440 175 Q N 0.089 119.975 119.800 0.143 0.000 2.123 175 Q HA -0.195 4.143 4.340 -0.002 0.000 0.199 175 Q C 2.245 178.322 176.000 0.127 0.000 0.966 175 Q CA 1.190 57.064 55.803 0.118 0.000 0.845 175 Q CB 0.079 28.884 28.738 0.113 0.000 0.907 175 Q HN 0.350 nan 8.270 nan 0.000 0.439 176 K N 0.585 121.088 120.400 0.171 0.000 2.097 176 K HA -0.162 4.156 4.320 -0.002 0.000 0.205 176 K C 2.042 178.703 176.600 0.103 0.000 1.050 176 K CA 0.669 57.029 56.287 0.122 0.000 0.938 176 K CB -0.048 32.458 32.500 0.010 0.000 0.718 176 K HN 0.089 nan 8.250 nan 0.000 0.442 177 L N 0.806 122.105 121.223 0.127 0.000 2.042 177 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 177 L C 2.101 178.976 176.870 0.007 0.000 1.076 177 L CA 2.350 57.195 54.840 0.009 0.000 0.749 177 L CB -1.005 40.931 42.059 -0.205 0.000 0.893 177 L HN 0.263 nan 8.230 nan 0.000 0.432 178 G N -1.163 107.659 108.800 0.036 0.000 2.442 178 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 178 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 178 G C 1.511 176.444 174.900 0.055 0.000 1.141 178 G CA 1.061 46.189 45.100 0.047 0.000 0.763 178 G HN 0.350 nan 8.290 nan 0.000 0.554 179 V N 1.370 121.319 119.914 0.058 0.000 2.307 179 V HA -0.075 4.044 4.120 -0.002 0.000 0.245 179 V C 3.311 179.429 176.094 0.040 0.000 1.045 179 V CA 1.919 64.250 62.300 0.053 0.000 1.024 179 V CB -0.763 31.093 31.823 0.055 0.000 0.651 179 V HN 0.474 nan 8.190 nan 0.000 0.449 180 A N 0.165 123.009 122.820 0.039 0.000 1.883 180 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 180 A C 2.407 180.002 177.584 0.019 0.000 1.186 180 A CA 2.317 54.373 52.037 0.031 0.000 0.624 180 A CB -0.882 18.150 19.000 0.053 0.000 0.822 180 A HN 0.580 nan 8.150 nan 0.000 0.444 181 A N -0.619 122.214 122.820 0.023 0.000 1.969 181 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 181 A C 2.378 179.983 177.584 0.036 0.000 1.169 181 A CA 2.394 54.446 52.037 0.025 0.000 0.635 181 A CB -1.151 17.866 19.000 0.028 0.000 0.810 181 A HN 0.787 nan 8.150 nan 0.000 0.445 182 T N -3.327 111.255 114.554 0.046 0.000 3.014 182 T HA 0.025 4.373 4.350 -0.002 0.000 0.263 182 T C 1.481 176.201 174.700 0.032 0.000 1.078 182 T CA 1.646 63.779 62.100 0.054 0.000 1.135 182 T CB -0.167 68.748 68.868 0.079 0.000 0.895 182 T HN 0.779 nan 8.240 nan 0.000 0.480 183 S N -0.511 115.201 115.700 0.020 0.000 2.733 183 S HA 0.686 5.155 4.470 -0.002 0.000 0.270 183 S C 0.405 175.000 174.600 -0.007 0.000 1.062 183 S CA -0.164 58.041 58.200 0.009 0.000 1.256 183 S CB 0.202 63.411 63.200 0.014 0.000 1.187 183 S HN 0.741 nan 8.310 nan 0.000 0.666 184 A N 2.843 125.653 122.820 -0.017 0.000 2.330 184 A HA 0.865 5.184 4.320 -0.002 0.000 0.329 184 A C -2.686 174.851 177.584 -0.078 0.000 1.135 184 A CA -1.824 50.186 52.037 -0.044 0.000 0.817 184 A CB 0.180 19.154 19.000 -0.042 0.000 1.269 184 A HN 0.316 nan 8.150 nan 0.000 0.469 185 P HA 0.239 nan 4.420 nan 0.000 0.272 185 P C -0.491 176.672 177.300 -0.229 0.000 1.223 185 P CA 0.069 63.087 63.100 -0.136 0.000 0.784 185 P CB 0.422 32.046 31.700 -0.126 0.000 0.923 186 M N 1.865 121.367 119.600 -0.163 0.000 2.242 186 M HA 0.147 4.626 4.480 -0.002 0.000 0.344 186 M C 1.331 177.509 176.300 -0.204 0.000 1.140 186 M CA -0.164 55.045 55.300 -0.153 0.000 1.160 186 M CB 0.205 32.775 32.600 -0.051 0.000 1.491 186 M HN 0.397 nan 8.290 nan 0.000 0.459 187 H N 0.538 119.602 119.070 -0.011 0.000 2.689 187 H HA 0.460 5.016 4.556 -0.001 0.000 0.240 187 H C -0.658 174.662 175.328 -0.013 0.000 1.561 187 H CA -0.013 56.027 56.048 -0.014 0.000 1.600 187 H CB 0.641 30.391 29.762 -0.020 0.000 1.620 187 H HN 0.576 nan 8.280 nan 0.000 0.865 188 D N 0.000 120.488 120.400 0.147 0.000 6.856 188 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 188 D CA 0.000 54.038 54.000 0.064 0.000 0.868 188 D CB 0.000 40.828 40.800 0.046 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683