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_A 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 0.000 174.606 174.600 0.010 0.000 1.055 13 S CA 0.000 58.211 58.200 0.018 0.000 1.107 13 S CB 0.000 63.231 63.200 0.052 0.000 0.593 14 E N 1.260 121.385 120.200 -0.125 0.000 2.153 14 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 14 E C 1.546 178.082 176.600 -0.107 0.000 0.988 14 E CA 1.601 57.791 56.400 -0.351 0.000 0.811 14 E CB -0.428 28.668 29.700 -1.007 0.000 0.746 14 E HN 0.495 nan 8.360 nan 0.000 0.466 15 Q N 1.441 121.202 119.800 -0.066 0.000 2.061 15 Q HA -0.148 4.189 4.340 -0.005 0.000 0.204 15 Q C 1.997 178.019 176.000 0.035 0.000 0.984 15 Q CA 2.197 57.994 55.803 -0.010 0.000 0.846 15 Q CB -0.182 28.549 28.738 -0.012 0.000 0.902 15 Q HN 0.338 nan 8.270 nan 0.000 0.421 16 K N -0.287 120.139 120.400 0.043 0.000 2.057 16 K HA -0.076 4.241 4.320 -0.005 0.000 0.207 16 K C 2.216 178.870 176.600 0.090 0.000 1.049 16 K CA 1.640 57.962 56.287 0.058 0.000 0.931 16 K CB -0.309 32.222 32.500 0.053 0.000 0.714 16 K HN 0.177 nan 8.250 nan 0.000 0.440 17 T N 1.878 116.520 114.554 0.147 0.000 2.833 17 T HA -0.059 4.288 4.350 -0.005 0.000 0.269 17 T C 1.662 176.476 174.700 0.191 0.000 1.054 17 T CA 0.967 63.186 62.100 0.198 0.000 1.135 17 T CB -0.074 69.022 68.868 0.381 0.000 0.869 17 T HN 0.125 nan 8.240 nan 0.000 0.466 18 L N 0.512 121.855 121.223 0.200 0.000 2.554 18 L HA 0.107 4.443 4.340 -0.005 0.000 0.226 18 L C 2.565 179.513 176.870 0.130 0.000 1.137 18 L CA 0.326 55.274 54.840 0.180 0.000 0.863 18 L CB -0.354 41.806 42.059 0.168 0.000 0.985 18 L HN 0.095 nan 8.230 nan 0.000 0.451 19 E N 1.202 121.460 120.200 0.097 0.000 2.023 19 E HA -0.171 4.176 4.350 -0.005 0.000 0.196 19 E C -0.376 176.267 176.600 0.071 0.000 1.003 19 E CA 1.609 58.052 56.400 0.072 0.000 0.809 19 E CB -1.344 28.386 29.700 0.049 0.000 0.755 19 E HN 0.360 nan 8.360 nan 0.000 0.449 20 P HA -0.065 nan 4.420 nan 0.000 0.220 20 P C 1.741 179.083 177.300 0.070 0.000 1.148 20 P CA 0.889 64.009 63.100 0.034 0.000 0.803 20 P CB 0.041 31.750 31.700 0.014 0.000 0.782 21 V N 0.462 120.454 119.914 0.130 0.000 2.295 21 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 21 V C 2.719 178.989 176.094 0.293 0.000 1.049 21 V CA 1.595 64.036 62.300 0.234 0.000 1.024 21 V CB -0.981 30.971 31.823 0.214 0.000 0.648 21 V HN -0.000 nan 8.190 nan 0.000 0.447 22 I N -0.648 120.074 120.570 0.254 0.000 2.163 22 I HA -0.178 3.989 4.170 -0.005 0.000 0.240 22 I C 2.658 178.882 176.117 0.178 0.000 1.081 22 I CA 1.290 62.764 61.300 0.291 0.000 1.353 22 I CB -0.436 37.672 38.000 0.181 0.000 1.054 22 I HN 0.191 nan 8.210 nan 0.000 0.407 23 K N 0.426 120.878 120.400 0.087 0.000 2.063 23 K HA -0.139 4.178 4.320 -0.005 0.000 0.208 23 K C 2.088 178.652 176.600 -0.061 0.000 1.048 23 K CA 1.835 58.130 56.287 0.014 0.000 0.928 23 K CB -0.831 31.664 32.500 -0.009 0.000 0.713 23 K HN 0.342 nan 8.250 nan 0.000 0.442 24 T N -0.260 114.227 114.554 -0.112 0.000 2.942 24 T HA -0.046 4.301 4.350 -0.005 0.000 0.265 24 T C 1.342 175.755 174.700 -0.479 0.000 1.062 24 T CA 1.115 63.004 62.100 -0.351 0.000 1.139 24 T CB -0.106 68.433 68.868 -0.548 0.000 0.883 24 T HN 0.229 nan 8.240 nan 0.000 0.468 25 Y N -1.065 119.142 120.300 -0.155 0.000 2.452 25 Y HA 0.278 4.825 4.550 -0.006 0.000 0.262 25 Y C 1.690 177.447 175.900 -0.239 0.000 1.089 25 Y CA -0.154 57.792 58.100 -0.257 0.000 1.262 25 Y CB 0.601 38.834 38.460 -0.377 0.000 1.236 25 Y HN 0.228 nan 8.280 nan 0.000 0.512 26 H N 0.113 119.349 119.070 0.276 0.000 2.486 26 H HA 0.300 4.853 4.556 -0.005 0.000 0.284 26 H C -0.305 175.185 175.328 0.270 0.000 1.103 26 H CA 0.092 56.305 56.048 0.275 0.000 1.089 26 H CB 0.414 30.276 29.762 0.167 0.000 1.603 26 H HN 0.234 nan 8.280 nan 0.000 0.557 27 Q N 0.711 120.675 119.800 0.273 0.000 2.314 27 Q HA 0.297 4.633 4.340 -0.005 0.000 0.259 27 Q C -0.817 175.270 176.000 0.147 0.000 0.951 27 Q CA -0.377 55.528 55.803 0.169 0.000 0.909 27 Q CB 1.703 30.449 28.738 0.013 0.000 1.236 27 Q HN 0.084 nan 8.270 nan 0.000 0.444 28 F N 1.830 121.759 119.950 -0.034 0.000 2.532 28 F HA 0.146 4.670 4.527 -0.005 0.000 0.321 28 F C 0.564 176.338 175.800 -0.043 0.000 1.089 28 F CA -1.202 56.771 58.000 -0.046 0.000 0.926 28 F CB 1.260 40.227 39.000 -0.055 0.000 1.168 28 F HN 0.367 nan 8.300 nan 0.000 0.459 29 E N 3.370 123.594 120.200 0.040 0.000 2.558 29 E HA 0.012 4.359 4.350 -0.005 0.000 0.255 29 E C -2.544 174.086 176.600 0.052 0.000 0.968 29 E CA -1.142 55.269 56.400 0.018 0.000 0.939 29 E CB -0.521 29.171 29.700 -0.013 0.000 0.921 29 E HN 0.234 nan 8.360 nan 0.000 0.477 30 P HA 0.157 nan 4.420 nan 0.000 0.268 30 P C -0.599 176.716 177.300 0.025 0.000 1.205 30 P CA 0.211 63.327 63.100 0.027 0.000 0.771 30 P CB 0.713 32.422 31.700 0.014 0.000 0.858 31 D N 3.292 123.708 120.400 0.026 0.000 2.891 31 D HA 0.137 4.774 4.640 -0.005 0.000 0.224 31 D C -2.041 174.273 176.300 0.024 0.000 1.321 31 D CA -1.784 52.232 54.000 0.025 0.000 0.929 31 D CB 2.086 42.906 40.800 0.034 0.000 1.551 31 D HN 0.064 nan 8.370 nan 0.000 0.574 32 P HA -0.038 nan 4.420 nan 0.000 0.225 32 P C 0.916 178.231 177.300 0.024 0.000 1.148 32 P CA 0.720 63.832 63.100 0.020 0.000 0.779 32 P CB 0.350 32.060 31.700 0.016 0.000 0.780 33 T N -1.083 113.488 114.554 0.027 0.000 3.081 33 T HA 0.041 4.388 4.350 -0.005 0.000 0.255 33 T C 0.988 175.713 174.700 0.040 0.000 1.113 33 T CA 0.762 62.881 62.100 0.032 0.000 1.082 33 T CB -0.243 68.644 68.868 0.030 0.000 0.939 33 T HN 0.340 nan 8.240 nan 0.000 0.506 34 T N -0.938 113.640 114.554 0.040 0.000 2.908 34 T HA 0.572 4.919 4.350 -0.005 0.000 0.290 34 T C -0.635 174.094 174.700 0.047 0.000 1.034 34 T CA -1.045 61.084 62.100 0.048 0.000 1.010 34 T CB 1.589 70.482 68.868 0.041 0.000 1.068 34 T HN 0.083 nan 8.240 nan 0.000 0.481 35 C N 3.736 123.079 119.300 0.073 0.000 2.329 35 C HA 0.870 5.327 4.460 -0.005 0.000 0.329 35 C C 0.421 175.414 174.990 0.005 0.000 1.275 35 C CA 0.020 59.085 59.018 0.079 0.000 1.726 35 C CB -0.398 27.444 27.740 0.171 0.000 2.291 35 C HN 1.198 nan 8.230 nan 0.000 0.514 36 T N 2.539 117.022 114.554 -0.119 0.000 2.907 36 T HA 0.809 5.156 4.350 -0.005 0.000 0.292 36 T C -0.578 173.850 174.700 -0.453 0.000 1.043 36 T CA -0.555 61.346 62.100 -0.332 0.000 1.003 36 T CB 1.704 70.454 68.868 -0.196 0.000 1.084 36 T HN 0.946 nan 8.240 nan 0.000 0.483 37 S N 1.092 116.343 115.700 -0.748 0.000 2.565 37 S HA 0.574 5.041 4.470 -0.005 0.000 0.274 37 S C -2.184 172.150 174.600 -0.445 0.000 1.144 37 S CA -0.929 56.955 58.200 -0.528 0.000 0.849 37 S CB 1.520 64.438 63.200 -0.470 0.000 1.103 37 S HN 0.970 nan 8.310 nan 0.000 0.455 38 L N 4.786 125.882 121.223 -0.211 0.000 2.343 38 L HA 0.604 4.941 4.340 -0.005 0.000 0.278 38 L C -1.696 175.129 176.870 -0.075 0.000 0.996 38 L CA -0.626 54.122 54.840 -0.154 0.000 0.831 38 L CB 1.102 43.084 42.059 -0.128 0.000 1.232 38 L HN 0.639 nan 8.230 nan 0.000 0.413 39 I N 4.145 124.694 120.570 -0.034 0.000 2.377 39 I HA 0.393 4.560 4.170 -0.005 0.000 0.293 39 I C 0.377 176.494 176.117 0.001 0.000 0.987 39 I CA -0.263 61.051 61.300 0.023 0.000 1.185 39 I CB 1.755 39.814 38.000 0.097 0.000 1.341 39 I HN 0.510 nan 8.210 nan 0.000 0.455 40 T N 5.959 120.518 114.554 0.008 0.000 2.823 40 T HA 0.530 4.877 4.350 -0.005 0.000 0.279 40 T C -0.349 174.369 174.700 0.030 0.000 0.998 40 T CA -0.600 61.507 62.100 0.011 0.000 0.994 40 T CB 1.895 70.763 68.868 0.000 0.000 0.960 40 T HN 0.454 nan 8.240 nan 0.000 0.448 41 Q N 2.301 122.126 119.800 0.042 0.000 2.269 41 Q HA 0.351 4.688 4.340 -0.005 0.000 0.263 41 Q C -1.205 174.825 176.000 0.051 0.000 0.983 41 Q CA -0.536 55.294 55.803 0.044 0.000 0.777 41 Q CB 1.052 29.826 28.738 0.060 0.000 1.273 41 Q HN 0.525 nan 8.270 nan 0.000 0.440 42 R N 3.809 124.325 120.500 0.026 0.000 2.297 42 R HA 0.572 4.909 4.340 -0.005 0.000 0.308 42 R C -0.341 175.943 176.300 -0.028 0.000 1.029 42 R CA -0.706 55.415 56.100 0.036 0.000 0.929 42 R CB 0.879 31.170 30.300 -0.015 0.000 1.046 42 R HN 0.506 nan 8.270 nan 0.000 0.461 43 I N 2.839 123.423 120.570 0.024 0.000 2.509 43 I HA 0.179 4.346 4.170 -0.005 0.000 0.293 43 I C 0.225 176.357 176.117 0.025 0.000 1.020 43 I CA -0.977 60.321 61.300 -0.004 0.000 1.088 43 I CB 1.584 39.617 38.000 0.056 0.000 1.267 43 I HN 0.497 nan 8.210 nan 0.000 0.430 44 H N 5.241 124.381 119.070 0.116 0.000 2.998 44 H HA 0.659 5.212 4.556 -0.005 0.000 0.241 44 H C -0.055 175.335 175.328 0.104 0.000 1.852 44 H CA -0.024 56.096 56.048 0.119 0.000 1.419 44 H CB 0.158 29.962 29.762 0.069 0.000 1.793 44 H HN 0.693 nan 8.280 nan 0.000 0.553 45 A N 3.216 126.160 122.820 0.207 0.000 2.597 45 A HA 0.449 4.766 4.320 -0.005 0.000 0.292 45 A C -2.903 174.745 177.584 0.107 0.000 1.057 45 A CA -1.424 50.694 52.037 0.136 0.000 0.674 45 A CB 1.705 20.767 19.000 0.103 0.000 1.278 45 A HN 0.100 nan 8.150 nan 0.000 0.416 46 P HA 0.359 nan 4.420 nan 0.000 0.274 46 P C 0.776 178.102 177.300 0.043 0.000 1.231 46 P CA 0.471 63.599 63.100 0.047 0.000 0.790 46 P CB 1.277 32.999 31.700 0.036 0.000 0.951 47 A N 2.331 125.160 122.820 0.015 0.000 2.125 47 A HA -0.137 4.180 4.320 -0.005 0.000 0.219 47 A C 2.041 179.671 177.584 0.076 0.000 1.156 47 A CA 1.817 53.871 52.037 0.028 0.000 0.671 47 A CB -1.492 17.480 19.000 -0.046 0.000 0.794 47 A HN 0.647 nan 8.150 nan 0.000 0.459 48 S N -1.001 114.732 115.700 0.055 0.000 2.515 48 S HA -0.004 4.463 4.470 -0.005 0.000 0.231 48 S C 1.423 176.078 174.600 0.092 0.000 0.987 48 S CA 1.171 59.421 58.200 0.083 0.000 0.936 48 S CB -0.221 63.006 63.200 0.045 0.000 0.766 48 S HN 0.239 nan 8.310 nan 0.000 0.528 49 V N 0.684 120.644 119.914 0.076 0.000 2.788 49 V HA 0.060 4.176 4.120 -0.005 0.000 0.241 49 V C 2.496 178.621 176.094 0.051 0.000 1.083 49 V CA 0.798 63.132 62.300 0.058 0.000 1.103 49 V CB -0.307 31.546 31.823 0.050 0.000 0.800 49 V HN 0.391 nan 8.190 nan 0.000 0.476 50 V N 0.210 120.162 119.914 0.064 0.000 2.261 50 V HA -0.312 3.805 4.120 -0.005 0.000 0.246 50 V C 2.173 178.300 176.094 0.054 0.000 1.047 50 V CA 2.641 64.966 62.300 0.042 0.000 1.015 50 V CB -0.845 31.015 31.823 0.063 0.000 0.642 50 V HN 0.797 nan 8.190 nan 0.000 0.446 51 W N 2.169 123.427 121.300 -0.069 0.000 2.318 51 W HA -0.180 4.477 4.660 -0.005 0.000 0.313 51 W C -0.497 175.977 176.519 -0.075 0.000 1.221 51 W CA 2.118 59.418 57.345 -0.074 0.000 1.266 51 W CB -1.545 27.878 29.460 -0.062 0.000 1.150 51 W HN 0.349 nan 8.180 nan 0.000 0.496 52 P HA -0.205 nan 4.420 nan 0.000 0.219 52 P C 2.001 179.121 177.300 -0.300 0.000 1.146 52 P CA 1.470 64.371 63.100 -0.332 0.000 0.808 52 P CB -0.395 31.240 31.700 -0.109 0.000 0.779 53 L N -1.148 119.944 121.223 -0.219 0.000 2.046 53 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 53 L C 2.224 178.917 176.870 -0.295 0.000 1.077 53 L CA 1.773 56.497 54.840 -0.192 0.000 0.747 53 L CB -1.356 40.580 42.059 -0.205 0.000 0.896 53 L HN 0.020 nan 8.230 nan 0.000 0.432 54 I N -0.215 120.080 120.570 -0.458 0.000 2.163 54 I HA -0.234 3.932 4.170 -0.005 0.000 0.240 54 I C 2.662 178.551 176.117 -0.380 0.000 1.081 54 I CA 1.058 62.115 61.300 -0.405 0.000 1.353 54 I CB -1.160 36.632 38.000 -0.348 0.000 1.054 54 I HN 0.240 nan 8.210 nan 0.000 0.407 55 R N 1.633 121.665 120.500 -0.780 0.000 2.193 55 R HA -0.159 4.178 4.340 -0.005 0.000 0.229 55 R C 1.289 177.399 176.300 -0.318 0.000 1.110 55 R CA 0.777 56.443 56.100 -0.723 0.000 0.988 55 R CB -0.580 29.047 30.300 -1.121 0.000 0.871 55 R HN 0.014 nan 8.270 nan 0.000 0.458 56 R N 0.705 121.047 120.500 -0.263 0.000 3.710 56 R HA 0.016 4.352 4.340 -0.005 0.000 0.201 56 R C 0.341 176.610 176.300 -0.051 0.000 1.641 56 R CA -0.113 55.883 56.100 -0.174 0.000 1.390 56 R CB -1.553 28.602 30.300 -0.240 0.000 1.341 56 R HN 0.211 nan 8.270 nan 0.000 0.728 57 F N 0.827 120.682 119.950 -0.159 0.000 2.236 57 F HA -0.226 4.298 4.527 -0.005 0.000 0.302 57 F C 1.464 177.197 175.800 -0.112 0.000 1.073 57 F CA 2.030 59.952 58.000 -0.130 0.000 1.336 57 F CB 0.121 39.056 39.000 -0.108 0.000 1.040 57 F HN 0.488 nan 8.300 nan 0.000 0.507 58 D N -0.150 120.233 120.400 -0.029 0.000 2.269 58 D HA -0.157 4.479 4.640 -0.005 0.000 0.208 58 D C 0.612 176.841 176.300 -0.119 0.000 0.963 58 D CA 0.789 54.740 54.000 -0.082 0.000 0.864 58 D CB -0.337 40.453 40.800 -0.015 0.000 0.936 58 D HN 0.231 nan 8.370 nan 0.000 0.505 59 N N -0.338 118.305 118.700 -0.096 0.000 2.735 59 N HA 0.196 4.932 4.740 -0.005 0.000 0.312 59 N C -2.106 173.369 175.510 -0.060 0.000 1.843 59 N CA -1.461 51.563 53.050 -0.042 0.000 0.945 59 N CB 1.117 39.649 38.487 0.074 0.000 1.299 59 N HN -0.012 nan 8.380 nan 0.000 0.489 60 P HA -0.124 nan 4.420 nan 0.000 0.221 60 P C 0.868 177.985 177.300 -0.306 0.000 1.150 60 P CA 0.961 63.897 63.100 -0.274 0.000 0.800 60 P CB 0.339 31.803 31.700 -0.392 0.000 0.787 61 E N 1.343 121.426 120.200 -0.195 0.000 2.160 61 E HA -0.229 4.118 4.350 -0.005 0.000 0.195 61 E C 2.089 178.606 176.600 -0.139 0.000 0.991 61 E CA 0.944 57.243 56.400 -0.168 0.000 0.810 61 E CB -1.056 28.580 29.700 -0.107 0.000 0.742 61 E HN 0.251 nan 8.360 nan 0.000 0.466 62 R N 0.498 120.963 120.500 -0.058 0.000 2.200 62 R HA -0.187 4.150 4.340 -0.005 0.000 0.234 62 R C 1.506 177.838 176.300 0.053 0.000 1.127 62 R CA 1.775 57.880 56.100 0.009 0.000 0.989 62 R CB -0.163 30.184 30.300 0.079 0.000 0.869 62 R HN 0.514 nan 8.270 nan 0.000 0.459 63 Y N -2.742 117.487 120.300 -0.118 0.000 2.610 63 Y HA 0.481 5.028 4.550 -0.005 0.000 0.254 63 Y C -0.780 175.004 175.900 -0.193 0.000 1.110 63 Y CA -0.991 57.028 58.100 -0.136 0.000 1.238 63 Y CB 0.414 38.830 38.460 -0.074 0.000 1.322 63 Y HN -0.278 nan 8.280 nan 0.000 0.547 64 K N 0.932 120.999 120.400 -0.555 0.000 2.259 64 K HA 0.384 4.701 4.320 -0.005 0.000 0.249 64 K C -1.320 175.042 176.600 -0.397 0.000 0.942 64 K CA -0.932 55.067 56.287 -0.480 0.000 0.816 64 K CB 1.658 33.871 32.500 -0.479 0.000 1.155 64 K HN 0.221 nan 8.250 nan 0.000 0.428 65 H N 0.110 119.101 119.070 -0.132 0.000 2.495 65 H HA 0.253 4.806 4.556 -0.005 0.000 0.350 65 H C -0.420 174.873 175.328 -0.057 0.000 1.202 65 H CA -0.102 55.786 56.048 -0.266 0.000 1.322 65 H CB 0.401 29.838 29.762 -0.542 0.000 1.544 65 H HN 0.577 nan 8.280 nan 0.000 0.565 66 F N -1.330 118.679 119.950 0.098 0.000 3.057 66 F HA -0.201 4.324 4.527 -0.003 0.000 0.287 66 F C -0.736 175.066 175.800 0.003 0.000 0.834 66 F CA -0.131 57.893 58.000 0.041 0.000 1.147 66 F CB -1.974 37.048 39.000 0.037 0.000 1.245 66 F HN 0.126 nan 8.300 nan 0.000 0.509 67 V N 1.328 121.291 119.914 0.083 0.000 2.304 67 V HA 0.142 4.258 4.120 -0.005 0.000 0.278 67 V C 1.140 177.240 176.094 0.009 0.000 1.018 67 V CA -0.424 61.891 62.300 0.025 0.000 0.814 67 V CB 1.480 33.268 31.823 -0.058 0.000 1.021 67 V HN 0.356 nan 8.190 nan 0.000 0.440 68 K N 4.325 124.748 120.400 0.040 0.000 2.062 68 K HA 0.083 4.399 4.320 -0.005 0.000 0.205 68 K C 0.965 177.568 176.600 0.005 0.000 1.051 68 K CA 0.519 56.819 56.287 0.022 0.000 0.941 68 K CB 0.756 33.280 32.500 0.039 0.000 0.719 68 K HN 0.449 nan 8.250 nan 0.000 0.440 69 R N -0.558 119.952 120.500 0.016 0.000 2.643 69 R HA 0.361 4.698 4.340 -0.005 0.000 0.269 69 R C -2.248 174.041 176.300 -0.018 0.000 1.037 69 R CA -0.713 55.387 56.100 0.001 0.000 0.894 69 R CB 2.474 32.787 30.300 0.021 0.000 1.238 69 R HN 0.321 nan 8.270 nan 0.000 0.459 70 C N 3.868 123.145 119.300 -0.039 0.000 2.642 70 C HA 0.732 5.189 4.460 -0.005 0.000 0.344 70 C C -1.482 173.475 174.990 -0.054 0.000 1.110 70 C CA -0.509 58.466 59.018 -0.070 0.000 1.298 70 C CB 0.932 28.594 27.740 -0.130 0.000 1.827 70 C HN 1.012 nan 8.230 nan 0.000 0.467 71 R N 4.312 124.785 120.500 -0.045 0.000 2.740 71 R HA 0.781 5.118 4.340 -0.005 0.000 0.273 71 R C -1.927 174.367 176.300 -0.010 0.000 0.998 71 R CA -0.870 55.217 56.100 -0.021 0.000 0.900 71 R CB 0.825 31.124 30.300 -0.001 0.000 1.223 71 R HN 0.414 nan 8.270 nan 0.000 0.466 72 L N 3.139 124.370 121.223 0.014 0.000 2.418 72 L HA 0.228 4.565 4.340 -0.005 0.000 0.274 72 L C 0.875 177.772 176.870 0.045 0.000 1.135 72 L CA 0.249 55.118 54.840 0.049 0.000 0.870 72 L CB 0.735 42.833 42.059 0.065 0.000 1.154 72 L HN 0.743 nan 8.230 nan 0.000 0.462 73 I N 0.483 121.086 120.570 0.055 0.000 3.860 73 I HA 0.096 4.263 4.170 -0.005 0.000 0.319 73 I C 0.628 176.776 176.117 0.051 0.000 1.279 73 I CA 0.372 61.700 61.300 0.048 0.000 1.220 73 I CB 0.177 38.206 38.000 0.047 0.000 1.027 73 I HN 0.607 nan 8.210 nan 0.000 0.428 74 S N 0.098 115.836 115.700 0.064 0.000 2.548 74 S HA 0.624 5.090 4.470 -0.005 0.000 0.278 74 S C -0.343 174.291 174.600 0.056 0.000 1.150 74 S CA 0.158 58.390 58.200 0.054 0.000 0.907 74 S CB 1.157 64.389 63.200 0.054 0.000 1.108 74 S HN 0.599 nan 8.310 nan 0.000 0.459 75 G N 3.290 112.113 108.800 0.039 0.000 2.728 75 G HA2 -0.071 3.885 3.960 -0.005 0.000 0.294 75 G HA3 -0.071 3.885 3.960 -0.005 0.000 0.294 75 G C -0.626 174.294 174.900 0.033 0.000 1.342 75 G CA 0.170 45.287 45.100 0.029 0.000 0.866 75 G HN 0.688 nan 8.290 nan 0.000 0.534 76 D N 0.474 120.888 120.400 0.022 0.000 2.582 76 D HA 0.427 5.064 4.640 -0.005 0.000 0.246 76 D C 1.478 177.790 176.300 0.020 0.000 1.334 76 D CA 1.327 55.341 54.000 0.022 0.000 0.805 76 D CB 0.356 41.163 40.800 0.012 0.000 1.087 76 D HN 1.880 nan 8.370 nan 0.000 0.499 77 G N 0.899 109.715 108.800 0.026 0.000 2.227 77 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.168 77 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.168 77 G C 0.006 174.879 174.900 -0.045 0.000 1.006 77 G CA -0.445 44.669 45.100 0.023 0.000 0.684 77 G HN 0.164 nan 8.290 nan 0.000 0.489 78 D N -0.188 120.174 120.400 -0.063 0.000 2.494 78 D HA 0.529 5.166 4.640 -0.005 0.000 0.259 78 D C 0.921 177.143 176.300 -0.130 0.000 1.109 78 D CA -0.489 53.460 54.000 -0.086 0.000 1.040 78 D CB 1.660 42.432 40.800 -0.047 0.000 1.175 78 D HN 0.040 nan 8.370 nan 0.000 0.584 79 V N 0.431 120.280 119.914 -0.108 0.000 2.752 79 V HA 0.222 4.339 4.120 -0.005 0.000 0.306 79 V C 1.615 177.665 176.094 -0.074 0.000 1.099 79 V CA 1.865 64.106 62.300 -0.097 0.000 1.240 79 V CB 0.370 32.179 31.823 -0.024 0.000 0.887 79 V HN 0.991 nan 8.190 nan 0.000 0.499 80 G N 3.599 112.352 108.800 -0.078 0.000 2.241 80 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.244 80 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.244 80 G C 0.432 175.307 174.900 -0.042 0.000 0.998 80 G CA 0.146 45.225 45.100 -0.035 0.000 0.621 80 G HN 0.814 nan 8.290 nan 0.000 0.519 81 S N -0.074 115.562 115.700 -0.107 0.000 2.560 81 S HA 0.443 4.910 4.470 -0.005 0.000 0.284 81 S C 0.381 175.029 174.600 0.080 0.000 1.327 81 S CA 0.268 58.450 58.200 -0.029 0.000 1.055 81 S CB 1.872 65.049 63.200 -0.040 0.000 0.868 81 S HN 0.860 nan 8.310 nan 0.000 0.506 82 V N 4.535 124.559 119.914 0.182 0.000 2.448 82 V HA 0.508 4.625 4.120 -0.005 0.000 0.295 82 V C 0.173 176.414 176.094 0.245 0.000 1.025 82 V CA -0.881 61.565 62.300 0.242 0.000 0.859 82 V CB 1.389 33.297 31.823 0.141 0.000 0.988 82 V HN 0.910 nan 8.190 nan 0.000 0.431 83 R N 2.738 123.381 120.500 0.237 0.000 2.732 83 R HA 0.767 5.104 4.340 -0.005 0.000 0.278 83 R C -0.719 175.573 176.300 -0.014 0.000 0.976 83 R CA -0.797 55.312 56.100 0.015 0.000 0.963 83 R CB 2.418 32.543 30.300 -0.292 0.000 1.150 83 R HN 0.673 nan 8.270 nan 0.000 0.478 84 E N 2.394 122.577 120.200 -0.029 0.000 2.129 84 E HA 0.290 4.636 4.350 -0.005 0.000 0.268 84 E C -1.393 175.182 176.600 -0.041 0.000 0.900 84 E CA -0.901 55.491 56.400 -0.013 0.000 0.755 84 E CB 1.922 31.627 29.700 0.008 0.000 1.117 84 E HN 0.438 nan 8.360 nan 0.000 0.410 85 V N 3.885 123.775 119.914 -0.040 0.000 2.409 85 V HA 0.239 4.356 4.120 -0.005 0.000 0.291 85 V C 0.157 176.248 176.094 -0.004 0.000 1.020 85 V CA -0.709 61.560 62.300 -0.052 0.000 0.848 85 V CB 1.595 33.359 31.823 -0.098 0.000 0.990 85 V HN 0.712 nan 8.190 nan 0.000 0.430 86 T N 5.036 119.603 114.554 0.022 0.000 2.733 86 T HA 0.523 4.870 4.350 -0.005 0.000 0.294 86 T C -0.542 174.211 174.700 0.088 0.000 0.956 86 T CA -0.219 61.922 62.100 0.067 0.000 0.987 86 T CB 1.076 70.047 68.868 0.171 0.000 0.920 86 T HN 0.514 nan 8.240 nan 0.000 0.470 87 V N 6.314 126.271 119.914 0.073 0.000 2.716 87 V HA 0.775 4.892 4.120 -0.005 0.000 0.304 87 V C -0.372 175.802 176.094 0.133 0.000 1.053 87 V CA -0.902 61.455 62.300 0.094 0.000 0.984 87 V CB 1.525 33.385 31.823 0.061 0.000 1.021 87 V HN 0.923 nan 8.190 nan 0.000 0.467 88 I N 4.935 125.603 120.570 0.164 0.000 2.530 88 I HA 0.810 4.977 4.170 -0.005 0.000 0.297 88 I C 0.023 176.215 176.117 0.125 0.000 1.011 88 I CA 0.855 62.253 61.300 0.164 0.000 1.107 88 I CB 1.945 40.046 38.000 0.169 0.000 1.285 88 I HN 0.967 nan 8.210 nan 0.000 0.436 89 S N 3.739 119.481 115.700 0.071 0.000 3.070 89 S HA 0.556 5.023 4.470 -0.005 0.000 0.320 89 S C 0.941 175.557 174.600 0.026 0.000 1.215 89 S CA -0.099 58.105 58.200 0.008 0.000 0.956 89 S CB 0.491 63.649 63.200 -0.069 0.000 1.337 89 S HN 0.820 nan 8.310 nan 0.000 0.639 90 G N 0.570 109.368 108.800 -0.003 0.000 2.442 90 G HA2 0.092 4.049 3.960 -0.005 0.000 0.219 90 G HA3 0.092 4.049 3.960 -0.005 0.000 0.219 90 G C 0.616 175.520 174.900 0.006 0.000 1.141 90 G CA 0.816 45.917 45.100 0.002 0.000 0.763 90 G HN 0.606 nan 8.290 nan 0.000 0.554 91 L N 0.657 121.877 121.223 -0.005 0.000 2.466 91 L HA 0.322 4.659 4.340 -0.005 0.000 0.257 91 L C -1.969 174.923 176.870 0.036 0.000 1.189 91 L CA -2.106 52.733 54.840 -0.002 0.000 0.813 91 L CB 0.316 42.355 42.059 -0.032 0.000 1.118 91 L HN -0.106 nan 8.230 nan 0.000 0.471 92 P HA -0.064 nan 4.420 nan 0.000 0.269 92 P C -0.657 176.750 177.300 0.178 0.000 1.217 92 P CA -0.234 62.953 63.100 0.145 0.000 0.783 92 P CB 0.164 31.947 31.700 0.138 0.000 0.898 93 F N -0.417 119.522 119.950 -0.019 0.000 2.549 93 F HA 0.095 4.619 4.527 -0.006 0.000 0.400 93 F C 0.231 176.008 175.800 -0.039 0.000 1.011 93 F CA -0.374 57.615 58.000 -0.019 0.000 1.148 93 F CB -0.429 38.566 39.000 -0.009 0.000 0.993 93 F HN 0.096 nan 8.300 nan 0.000 0.540 94 S N 2.431 118.040 115.700 -0.152 0.000 2.681 94 S HA 0.522 4.989 4.470 -0.005 0.000 0.270 94 S C 0.037 174.496 174.600 -0.235 0.000 1.209 94 S CA -0.413 57.624 58.200 -0.272 0.000 0.988 94 S CB 1.659 64.716 63.200 -0.238 0.000 1.006 94 S HN 0.881 nan 8.310 nan 0.000 0.558 95 T N 0.603 115.020 114.554 -0.229 0.000 2.971 95 T HA 0.579 4.926 4.350 -0.005 0.000 0.304 95 T C -1.192 173.520 174.700 0.020 0.000 1.038 95 T CA -0.649 61.386 62.100 -0.108 0.000 1.007 95 T CB 0.837 69.615 68.868 -0.149 0.000 1.055 95 T HN 0.639 nan 8.240 nan 0.000 0.451 96 S N 2.681 118.448 115.700 0.111 0.000 2.526 96 S HA 0.762 5.229 4.470 -0.005 0.000 0.293 96 S C -0.175 174.482 174.600 0.096 0.000 1.092 96 S CA -0.617 57.703 58.200 0.202 0.000 0.980 96 S CB 1.612 64.936 63.200 0.208 0.000 1.048 96 S HN 1.085 nan 8.310 nan 0.000 0.483 97 T N 0.289 114.907 114.554 0.105 0.000 2.795 97 T HA 0.657 5.003 4.350 -0.005 0.000 0.282 97 T C -0.719 174.060 174.700 0.131 0.000 0.980 97 T CA -0.580 61.576 62.100 0.093 0.000 1.012 97 T CB 0.697 69.619 68.868 0.089 0.000 0.936 97 T HN 0.762 nan 8.240 nan 0.000 0.457 98 E N 1.945 122.238 120.200 0.154 0.000 2.293 98 E HA 0.506 4.852 4.350 -0.005 0.000 0.270 98 E C -0.761 176.092 176.600 0.422 0.000 0.879 98 E CA -1.006 55.562 56.400 0.281 0.000 0.756 98 E CB 2.742 32.560 29.700 0.198 0.000 1.208 98 E HN 0.649 nan 8.360 nan 0.000 0.428 99 R N 2.739 123.506 120.500 0.445 0.000 2.670 99 R HA 0.428 4.765 4.340 -0.005 0.000 0.289 99 R C -1.169 175.255 176.300 0.205 0.000 0.965 99 R CA -0.674 55.606 56.100 0.300 0.000 0.899 99 R CB 1.158 31.566 30.300 0.180 0.000 1.173 99 R HN 0.521 nan 8.270 nan 0.000 0.456 100 L N 4.486 125.548 121.223 -0.268 0.000 2.281 100 L HA 0.191 4.528 4.340 -0.005 0.000 0.285 100 L C 0.376 177.204 176.870 -0.070 0.000 1.074 100 L CA -0.013 54.577 54.840 -0.417 0.000 0.817 100 L CB 1.172 42.603 42.059 -1.047 0.000 1.168 100 L HN 0.870 nan 8.230 nan 0.000 0.434 101 E N 4.759 125.026 120.200 0.111 0.000 2.290 101 E HA 0.087 4.433 4.350 -0.005 0.000 0.197 101 E C -0.679 176.074 176.600 0.255 0.000 0.948 101 E CA 0.425 56.924 56.400 0.165 0.000 0.895 101 E CB 0.991 30.807 29.700 0.193 0.000 0.865 101 E HN 0.472 nan 8.360 nan 0.000 0.486 102 F N 0.632 120.624 119.950 0.070 0.000 2.669 102 F HA 0.292 4.815 4.527 -0.005 0.000 0.315 102 F C -1.877 173.995 175.800 0.120 0.000 1.109 102 F CA -1.195 56.857 58.000 0.086 0.000 1.028 102 F CB 1.169 40.233 39.000 0.107 0.000 1.287 102 F HN -0.247 nan 8.300 nan 0.000 0.452 103 V N 2.282 121.830 119.914 -0.609 0.000 2.686 103 V HA 0.644 4.760 4.120 -0.005 0.000 0.306 103 V C -1.898 173.815 176.094 -0.636 0.000 1.065 103 V CA -0.449 61.562 62.300 -0.482 0.000 0.894 103 V CB 1.780 33.543 31.823 -0.100 0.000 1.004 103 V HN 0.845 nan 8.190 nan 0.000 0.424 104 D N 3.001 123.096 120.400 -0.509 0.000 2.446 104 D HA 0.315 4.952 4.640 -0.005 0.000 0.251 104 D C 0.307 176.467 176.300 -0.234 0.000 1.137 104 D CA -0.142 53.673 54.000 -0.309 0.000 0.890 104 D CB 1.767 42.466 40.800 -0.169 0.000 1.071 104 D HN 0.685 nan 8.370 nan 0.000 0.528 105 D N 1.994 122.329 120.400 -0.107 0.000 2.350 105 D HA -0.112 4.525 4.640 -0.005 0.000 0.216 105 D C 0.600 176.710 176.300 -0.316 0.000 0.968 105 D CA 0.753 54.718 54.000 -0.057 0.000 0.894 105 D CB 0.721 41.573 40.800 0.088 0.000 0.909 105 D HN 0.497 nan 8.370 nan 0.000 0.520 106 D N -0.519 119.679 120.400 -0.336 0.000 2.269 106 D HA -0.036 4.600 4.640 -0.005 0.000 0.220 106 D C 1.776 177.780 176.300 -0.493 0.000 0.962 106 D CA 0.638 54.398 54.000 -0.400 0.000 0.884 106 D CB -0.163 40.390 40.800 -0.411 0.000 1.023 106 D HN 0.301 nan 8.370 nan 0.000 0.484 107 H N 0.717 119.614 119.070 -0.288 0.000 2.551 107 H HA 0.231 4.784 4.556 -0.005 0.000 0.266 107 H C 0.120 175.130 175.328 -0.531 0.000 0.977 107 H CA 0.295 56.157 56.048 -0.309 0.000 1.163 107 H CB 0.349 30.009 29.762 -0.169 0.000 1.381 107 H HN 0.083 nan 8.280 nan 0.000 0.581 108 R N -0.030 120.010 120.500 -0.767 0.000 3.144 108 R HA -0.101 4.236 4.340 -0.005 0.000 0.255 108 R C -1.275 174.442 176.300 -0.971 0.000 0.949 108 R CA 0.098 55.235 56.100 -1.604 0.000 0.649 108 R CB -1.963 27.520 30.300 -1.362 0.000 1.229 108 R HN -0.041 nan 8.270 nan 0.000 0.440 109 V N 2.255 121.846 119.914 -0.540 0.000 2.638 109 V HA 0.626 4.743 4.120 -0.005 0.000 0.306 109 V C -0.089 176.118 176.094 0.188 0.000 1.052 109 V CA -0.781 61.444 62.300 -0.126 0.000 0.885 109 V CB 2.299 33.881 31.823 -0.401 0.000 0.999 109 V HN 0.344 nan 8.190 nan 0.000 0.424 110 L N 3.524 124.953 121.223 0.343 0.000 2.408 110 L HA 0.867 5.204 4.340 -0.005 0.000 0.268 110 L C -0.554 176.542 176.870 0.376 0.000 0.986 110 L CA 0.048 55.088 54.840 0.333 0.000 0.820 110 L CB 2.277 44.527 42.059 0.318 0.000 1.303 110 L HN 0.712 nan 8.230 nan 0.000 0.411 111 S N 3.783 119.717 115.700 0.390 0.000 2.538 111 S HA 0.827 5.294 4.470 -0.005 0.000 0.288 111 S C -1.086 173.768 174.600 0.423 0.000 1.108 111 S CA -0.475 57.958 58.200 0.390 0.000 0.971 111 S CB 1.180 64.644 63.200 0.440 0.000 1.041 111 S HN 0.547 nan 8.310 nan 0.000 0.483 112 F N 2.739 122.831 119.950 0.237 0.000 2.662 112 F HA 0.869 5.392 4.527 -0.006 0.000 0.312 112 F C -0.951 174.972 175.800 0.205 0.000 1.113 112 F CA -1.097 57.045 58.000 0.238 0.000 0.951 112 F CB 1.182 40.409 39.000 0.379 0.000 1.344 112 F HN 0.763 nan 8.300 nan 0.000 0.462 113 R N 1.286 122.005 120.500 0.365 0.000 2.707 113 R HA 0.772 5.109 4.340 -0.005 0.000 0.272 113 R C -2.219 174.285 176.300 0.339 0.000 1.011 113 R CA -1.097 55.117 56.100 0.191 0.000 0.893 113 R CB 1.765 32.132 30.300 0.113 0.000 1.233 113 R HN 0.614 nan 8.270 nan 0.000 0.464 114 V N 2.111 122.183 119.914 0.263 0.000 2.555 114 V HA 0.164 4.281 4.120 -0.005 0.000 0.286 114 V C -0.055 176.122 176.094 0.139 0.000 1.044 114 V CA -0.415 62.008 62.300 0.204 0.000 1.026 114 V CB 1.455 33.339 31.823 0.102 0.000 0.981 114 V HN 0.493 nan 8.190 nan 0.000 0.480 115 V N 5.901 125.893 119.914 0.131 0.000 2.328 115 V HA 0.734 4.851 4.120 -0.005 0.000 0.278 115 V C 0.919 177.065 176.094 0.086 0.000 1.021 115 V CA 0.789 63.151 62.300 0.104 0.000 0.838 115 V CB 0.145 32.034 31.823 0.109 0.000 0.999 115 V HN 1.289 nan 8.190 nan 0.000 0.447 116 G N 4.356 113.201 108.800 0.074 0.000 2.531 116 G HA2 0.297 4.254 3.960 -0.005 0.000 0.274 116 G HA3 0.297 4.254 3.960 -0.005 0.000 0.274 116 G C 0.569 175.530 174.900 0.101 0.000 1.159 116 G CA -0.148 44.997 45.100 0.075 0.000 0.969 116 G HN 2.458 nan 8.290 nan 0.000 0.554 117 G N -1.331 107.543 108.800 0.124 0.000 2.663 117 G HA2 0.416 4.373 3.960 -0.005 0.000 0.686 117 G HA3 0.416 4.373 3.960 -0.005 0.000 0.686 117 G C 0.269 175.281 174.900 0.186 0.000 1.288 117 G CA 0.797 46.026 45.100 0.215 0.000 0.836 117 G HN 2.187 nan 8.290 nan 0.000 0.584 118 E N 0.066 120.337 120.200 0.118 0.000 2.501 118 E HA 0.165 4.512 4.350 -0.005 0.000 0.200 118 E C 0.691 177.286 176.600 -0.008 0.000 1.016 118 E CA 0.076 56.483 56.400 0.011 0.000 0.921 118 E CB -0.066 29.591 29.700 -0.071 0.000 1.034 118 E HN 0.702 nan 8.360 nan 0.000 0.468 119 H N 1.416 120.477 119.070 -0.015 0.000 2.190 119 H HA 0.233 4.785 4.556 -0.006 0.000 0.357 119 H C 1.568 176.886 175.328 -0.017 0.000 1.993 119 H CA 0.535 56.571 56.048 -0.019 0.000 1.395 119 H CB 0.690 30.447 29.762 -0.008 0.000 1.620 119 H HN -0.050 nan 8.280 nan 0.000 0.530 120 R N -0.790 119.797 120.500 0.145 0.000 2.121 120 R HA 0.237 4.574 4.340 -0.005 0.000 0.206 120 R C 0.082 176.428 176.300 0.077 0.000 1.094 120 R CA 0.090 56.228 56.100 0.064 0.000 1.055 120 R CB 0.205 30.509 30.300 0.005 0.000 0.964 120 R HN 0.250 nan 8.270 nan 0.000 0.473 121 L N 2.947 124.228 121.223 0.096 0.000 2.363 121 L HA 0.177 4.514 4.340 -0.005 0.000 0.286 121 L C -0.431 176.467 176.870 0.046 0.000 1.106 121 L CA -0.151 54.734 54.840 0.075 0.000 0.859 121 L CB 0.562 42.664 42.059 0.072 0.000 1.223 121 L HN -0.167 nan 8.230 nan 0.000 0.446 122 K N 1.828 122.266 120.400 0.062 0.000 2.123 122 K HA 0.371 4.688 4.320 -0.005 0.000 0.248 122 K C 0.250 176.891 176.600 0.069 0.000 0.969 122 K CA -0.643 55.674 56.287 0.049 0.000 0.882 122 K CB 0.908 33.442 32.500 0.056 0.000 1.080 122 K HN 0.361 nan 8.250 nan 0.000 0.441 123 N N 0.255 118.991 118.700 0.060 0.000 2.735 123 N HA -0.276 4.461 4.740 -0.005 0.000 0.248 123 N C -1.393 174.159 175.510 0.070 0.000 1.083 123 N CA 0.502 53.590 53.050 0.064 0.000 0.703 123 N CB -1.614 36.904 38.487 0.053 0.000 1.005 123 N HN 0.476 nan 8.380 nan 0.000 0.550 124 Y N 1.360 121.637 120.300 -0.037 0.000 2.544 124 Y HA 0.222 4.769 4.550 -0.006 0.000 0.330 124 Y C 0.388 176.231 175.900 -0.096 0.000 1.136 124 Y CA 0.342 58.406 58.100 -0.059 0.000 1.417 124 Y CB 0.516 38.927 38.460 -0.081 0.000 1.229 124 Y HN -0.005 nan 8.280 nan 0.000 0.532 125 K N 4.340 124.356 120.400 -0.640 0.000 2.498 125 K HA 0.568 4.885 4.320 -0.005 0.000 0.254 125 K C -1.272 174.822 176.600 -0.843 0.000 0.933 125 K CA -0.960 54.988 56.287 -0.564 0.000 0.806 125 K CB 2.029 34.374 32.500 -0.259 0.000 1.301 125 K HN 0.637 nan 8.250 nan 0.000 0.432 126 S N 0.040 115.278 115.700 -0.770 0.000 2.588 126 S HA 0.714 5.180 4.470 -0.005 0.000 0.275 126 S C -1.093 173.395 174.600 -0.187 0.000 1.130 126 S CA -0.697 57.198 58.200 -0.508 0.000 0.855 126 S CB 1.752 64.720 63.200 -0.387 0.000 1.116 126 S HN 0.210 nan 8.310 nan 0.000 0.472 127 V N 1.604 121.539 119.914 0.035 0.000 2.638 127 V HA 0.696 4.813 4.120 -0.005 0.000 0.306 127 V C -0.560 175.753 176.094 0.364 0.000 1.052 127 V CA -0.466 61.978 62.300 0.239 0.000 0.885 127 V CB 1.940 33.936 31.823 0.288 0.000 0.999 127 V HN 1.055 nan 8.190 nan 0.000 0.424 128 T N 3.098 117.869 114.554 0.363 0.000 2.841 128 T HA 0.625 4.971 4.350 -0.005 0.000 0.285 128 T C -0.251 174.639 174.700 0.316 0.000 0.991 128 T CA -0.541 61.778 62.100 0.365 0.000 0.966 128 T CB 1.587 70.657 68.868 0.337 0.000 0.962 128 T HN 0.891 nan 8.240 nan 0.000 0.438 129 S N 1.090 116.969 115.700 0.298 0.000 2.566 129 S HA 0.826 5.293 4.470 -0.005 0.000 0.298 129 S C -0.373 174.303 174.600 0.127 0.000 1.083 129 S CA -0.922 57.359 58.200 0.136 0.000 0.978 129 S CB 1.606 64.835 63.200 0.048 0.000 1.073 129 S HN 0.828 nan 8.310 nan 0.000 0.491 130 V N 0.152 120.089 119.914 0.037 0.000 2.376 130 V HA 0.697 4.814 4.120 -0.005 0.000 0.287 130 V C -1.362 174.702 176.094 -0.049 0.000 1.015 130 V CA -0.837 61.490 62.300 0.044 0.000 0.834 130 V CB 0.315 32.206 31.823 0.114 0.000 1.001 130 V HN 0.859 nan 8.190 nan 0.000 0.428 131 N N 3.119 121.813 118.700 -0.009 0.000 2.362 131 N HA 0.530 5.267 4.740 -0.005 0.000 0.298 131 N C -0.891 174.509 175.510 -0.183 0.000 1.048 131 N CA -0.616 52.368 53.050 -0.110 0.000 0.858 131 N CB 2.327 40.829 38.487 0.025 0.000 1.218 131 N HN 0.907 nan 8.380 nan 0.000 0.488 132 E N 1.716 121.682 120.200 -0.388 0.000 2.191 132 E HA 0.447 4.794 4.350 -0.005 0.000 0.278 132 E C -1.268 174.889 176.600 -0.738 0.000 0.972 132 E CA -0.440 55.730 56.400 -0.383 0.000 0.804 132 E CB 0.755 30.310 29.700 -0.243 0.000 1.110 132 E HN 0.359 nan 8.360 nan 0.000 0.394 133 F N 2.537 122.223 119.950 -0.440 0.000 2.620 133 F HA 0.486 5.010 4.527 -0.005 0.000 0.320 133 F C -0.395 175.187 175.800 -0.362 0.000 1.069 133 F CA -0.881 56.840 58.000 -0.464 0.000 0.953 133 F CB 1.457 40.026 39.000 -0.717 0.000 1.322 133 F HN 0.347 nan 8.300 nan 0.000 0.479 134 L N 1.220 122.489 121.223 0.078 0.000 2.319 134 L HA 0.627 4.964 4.340 -0.005 0.000 0.267 134 L C -1.273 175.753 176.870 0.260 0.000 1.011 134 L CA -0.681 54.238 54.840 0.132 0.000 0.818 134 L CB 1.845 43.949 42.059 0.075 0.000 1.316 134 L HN 0.631 nan 8.230 nan 0.000 0.432 135 N N 0.921 119.767 118.700 0.242 0.000 2.407 135 N HA 0.197 4.934 4.740 -0.005 0.000 0.277 135 N C -0.034 175.548 175.510 0.120 0.000 0.995 135 N CA -0.541 52.630 53.050 0.202 0.000 0.903 135 N CB 1.313 39.915 38.487 0.193 0.000 1.218 135 N HN 0.593 nan 8.380 nan 0.000 0.487 136 Q N 1.568 121.426 119.800 0.097 0.000 2.415 136 Q HA 0.041 4.378 4.340 -0.005 0.000 0.206 136 Q C -0.705 175.325 176.000 0.051 0.000 0.946 136 Q CA 0.989 56.832 55.803 0.066 0.000 0.951 136 Q CB 0.384 29.157 28.738 0.058 0.000 1.026 136 Q HN 0.589 nan 8.270 nan 0.000 0.510 137 D N 0.248 120.679 120.400 0.053 0.000 2.856 137 D HA -0.013 4.624 4.640 -0.005 0.000 0.283 137 D C 1.396 177.715 176.300 0.032 0.000 1.051 137 D CA 0.703 54.724 54.000 0.036 0.000 0.965 137 D CB 0.046 40.864 40.800 0.030 0.000 1.201 137 D HN 0.202 nan 8.370 nan 0.000 0.474 138 S N -0.543 115.182 115.700 0.041 0.000 2.470 138 S HA 0.130 4.597 4.470 -0.005 0.000 0.225 138 S C 1.678 176.303 174.600 0.042 0.000 1.006 138 S CA 1.543 59.763 58.200 0.034 0.000 0.934 138 S CB -0.116 63.104 63.200 0.034 0.000 0.778 138 S HN 0.427 nan 8.310 nan 0.000 0.517 139 G N 0.903 109.738 108.800 0.058 0.000 2.184 139 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.264 139 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.264 139 G C 0.161 175.103 174.900 0.069 0.000 0.975 139 G CA 0.675 45.809 45.100 0.056 0.000 0.642 139 G HN 0.482 nan 8.290 nan 0.000 0.536 140 K N -0.247 120.207 120.400 0.091 0.000 2.177 140 K HA 0.734 5.051 4.320 -0.005 0.000 0.238 140 K C 0.329 177.031 176.600 0.169 0.000 1.015 140 K CA -0.748 55.604 56.287 0.108 0.000 0.922 140 K CB 1.647 34.204 32.500 0.094 0.000 1.127 140 K HN 0.097 nan 8.250 nan 0.000 0.469 141 V N 1.713 121.728 119.914 0.169 0.000 2.532 141 V HA 0.410 4.527 4.120 -0.005 0.000 0.295 141 V C -0.825 175.451 176.094 0.304 0.000 1.041 141 V CA -0.548 61.855 62.300 0.172 0.000 0.926 141 V CB 0.857 32.733 31.823 0.088 0.000 0.992 141 V HN 0.768 nan 8.190 nan 0.000 0.457 142 Y N 1.253 121.642 120.300 0.149 0.000 2.615 142 Y HA 0.833 5.379 4.550 -0.005 0.000 0.341 142 Y C -0.532 175.462 175.900 0.156 0.000 1.089 142 Y CA -0.905 57.283 58.100 0.147 0.000 1.049 142 Y CB 1.781 40.326 38.460 0.141 0.000 1.296 142 Y HN 0.437 nan 8.280 nan 0.000 0.470 143 T N 1.983 116.630 114.554 0.155 0.000 2.912 143 T HA 0.631 4.977 4.350 -0.005 0.000 0.288 143 T C -1.329 173.489 174.700 0.195 0.000 1.030 143 T CA -0.741 61.414 62.100 0.093 0.000 1.020 143 T CB 1.814 70.729 68.868 0.080 0.000 1.056 143 T HN 0.578 nan 8.240 nan 0.000 0.480 144 V N 2.839 122.872 119.914 0.200 0.000 2.407 144 V HA 0.419 4.535 4.120 -0.005 0.000 0.291 144 V C -0.404 175.776 176.094 0.143 0.000 1.018 144 V CA -0.689 61.727 62.300 0.195 0.000 0.842 144 V CB 1.679 33.650 31.823 0.246 0.000 0.996 144 V HN 0.715 nan 8.190 nan 0.000 0.426 145 V N 6.919 126.898 119.914 0.109 0.000 2.394 145 V HA 0.494 4.611 4.120 -0.005 0.000 0.282 145 V C -0.139 176.003 176.094 0.081 0.000 1.031 145 V CA -0.469 61.892 62.300 0.102 0.000 0.881 145 V CB 1.573 33.450 31.823 0.091 0.000 0.982 145 V HN 0.611 nan 8.190 nan 0.000 0.451 146 L N 4.652 125.920 121.223 0.074 0.000 2.313 146 L HA 0.655 4.992 4.340 -0.005 0.000 0.283 146 L C -0.182 176.657 176.870 -0.052 0.000 1.013 146 L CA -0.235 54.577 54.840 -0.047 0.000 0.816 146 L CB 1.865 43.836 42.059 -0.146 0.000 1.236 146 L HN 0.669 nan 8.230 nan 0.000 0.419 147 E N 2.262 122.422 120.200 -0.066 0.000 2.246 147 E HA 0.467 4.814 4.350 -0.005 0.000 0.266 147 E C -1.278 175.309 176.600 -0.022 0.000 0.880 147 E CA -0.428 56.001 56.400 0.048 0.000 0.762 147 E CB 1.904 31.702 29.700 0.163 0.000 1.180 147 E HN 0.618 nan 8.360 nan 0.000 0.416 148 S N 2.895 118.598 115.700 0.005 0.000 2.532 148 S HA 0.713 5.180 4.470 -0.005 0.000 0.301 148 S C -0.860 173.647 174.600 -0.155 0.000 1.083 148 S CA -0.721 57.417 58.200 -0.102 0.000 1.025 148 S CB 0.930 64.125 63.200 -0.009 0.000 1.056 148 S HN 0.527 nan 8.310 nan 0.000 0.494 149 Y N -1.363 118.760 120.300 -0.295 0.000 2.638 149 Y HA 0.881 5.428 4.550 -0.006 0.000 0.339 149 Y C -0.586 175.014 175.900 -0.501 0.000 1.084 149 Y CA -0.937 56.859 58.100 -0.506 0.000 1.068 149 Y CB 1.370 39.561 38.460 -0.448 0.000 1.294 149 Y HN 0.808 nan 8.280 nan 0.000 0.480 150 T N 1.216 115.557 114.554 -0.355 0.000 3.032 150 T HA 0.666 5.013 4.350 -0.005 0.000 0.312 150 T C -2.291 172.372 174.700 -0.063 0.000 1.078 150 T CA -0.471 61.501 62.100 -0.214 0.000 1.028 150 T CB 1.194 69.888 68.868 -0.291 0.000 1.091 150 T HN 1.230 nan 8.240 nan 0.000 0.457 151 V N 3.333 123.310 119.914 0.106 0.000 3.087 151 V HA 0.537 4.654 4.120 -0.005 0.000 0.306 151 V C -1.380 174.786 176.094 0.119 0.000 1.187 151 V CA -0.862 61.526 62.300 0.147 0.000 0.999 151 V CB 2.405 34.400 31.823 0.286 0.000 1.049 151 V HN 1.023 nan 8.190 nan 0.000 0.431 152 D N 3.792 124.252 120.400 0.099 0.000 2.389 152 D HA 0.340 4.977 4.640 -0.005 0.000 0.247 152 D C 0.191 176.540 176.300 0.082 0.000 1.128 152 D CA 0.451 54.497 54.000 0.077 0.000 0.884 152 D CB 1.039 41.877 40.800 0.062 0.000 1.194 152 D HN 0.473 nan 8.370 nan 0.000 0.441 153 I N 4.807 125.419 120.570 0.070 0.000 2.505 153 I HA 0.067 4.234 4.170 -0.005 0.000 0.287 153 I C -1.667 174.477 176.117 0.045 0.000 1.104 153 I CA -1.389 59.948 61.300 0.062 0.000 1.387 153 I CB 0.205 38.236 38.000 0.053 0.000 1.404 153 I HN 0.080 nan 8.210 nan 0.000 0.528 154 P HA 0.113 nan 4.420 nan 0.000 0.274 154 P C -0.528 176.780 177.300 0.013 0.000 1.231 154 P CA -0.467 62.646 63.100 0.023 0.000 0.790 154 P CB 0.618 32.325 31.700 0.012 0.000 0.951 155 E N 0.657 120.863 120.200 0.010 0.000 2.465 155 E HA 0.195 4.542 4.350 -0.005 0.000 0.260 155 E C 1.433 178.031 176.600 -0.003 0.000 0.980 155 E CA 1.253 57.656 56.400 0.005 0.000 0.927 155 E CB -0.116 29.587 29.700 0.004 0.000 0.934 155 E HN 0.837 nan 8.360 nan 0.000 0.459 156 G N 3.600 112.399 108.800 -0.003 0.000 2.213 156 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.236 156 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.236 156 G C 0.297 175.190 174.900 -0.011 0.000 0.991 156 G CA -0.139 44.956 45.100 -0.009 0.000 0.629 156 G HN 0.488 nan 8.290 nan 0.000 0.517 157 N N 0.931 119.627 118.700 -0.007 0.000 2.384 157 N HA 0.603 5.340 4.740 -0.005 0.000 0.301 157 N C 0.476 175.993 175.510 0.010 0.000 1.133 157 N CA 0.389 53.436 53.050 -0.005 0.000 0.853 157 N CB 1.638 40.117 38.487 -0.013 0.000 1.241 157 N HN 0.502 nan 8.380 nan 0.000 0.502 158 T N -2.858 111.705 114.554 0.015 0.000 2.824 158 T HA 0.163 4.510 4.350 -0.005 0.000 0.277 158 T C 1.059 175.782 174.700 0.038 0.000 0.975 158 T CA -0.422 61.692 62.100 0.024 0.000 0.966 158 T CB 1.414 70.296 68.868 0.022 0.000 1.054 158 T HN 0.556 nan 8.240 nan 0.000 0.533 159 E N -0.141 120.084 120.200 0.042 0.000 2.150 159 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 159 E C 1.671 178.311 176.600 0.068 0.000 0.985 159 E CA 0.985 57.419 56.400 0.056 0.000 0.814 159 E CB 0.024 29.751 29.700 0.046 0.000 0.752 159 E HN 0.739 nan 8.360 nan 0.000 0.466 160 E N 0.718 120.950 120.200 0.054 0.000 2.072 160 E HA -0.130 4.216 4.350 -0.005 0.000 0.190 160 E C 1.588 178.231 176.600 0.072 0.000 0.982 160 E CA 1.271 57.705 56.400 0.058 0.000 0.803 160 E CB -0.081 29.645 29.700 0.042 0.000 0.755 160 E HN 0.230 nan 8.360 nan 0.000 0.453 161 D N -0.533 119.904 120.400 0.062 0.000 2.117 161 D HA -0.121 4.516 4.640 -0.005 0.000 0.198 161 D C 2.053 178.419 176.300 0.110 0.000 0.982 161 D CA 2.000 56.040 54.000 0.067 0.000 0.828 161 D CB -0.489 40.330 40.800 0.030 0.000 0.967 161 D HN 0.327 nan 8.370 nan 0.000 0.464 162 T N -1.200 113.420 114.554 0.111 0.000 2.746 162 T HA -0.178 4.169 4.350 -0.005 0.000 0.267 162 T C 1.858 176.692 174.700 0.223 0.000 1.039 162 T CA 1.385 63.584 62.100 0.166 0.000 1.142 162 T CB -0.196 68.755 68.868 0.140 0.000 0.866 162 T HN 0.079 nan 8.240 nan 0.000 0.444 163 K N -0.031 120.487 120.400 0.195 0.000 2.025 163 K HA -0.045 4.271 4.320 -0.005 0.000 0.207 163 K C 2.528 179.242 176.600 0.191 0.000 1.049 163 K CA 1.115 57.540 56.287 0.231 0.000 0.933 163 K CB -0.251 32.349 32.500 0.167 0.000 0.714 163 K HN 0.181 nan 8.250 nan 0.000 0.438 164 M N 0.488 120.181 119.600 0.155 0.000 2.065 164 M HA -0.175 4.302 4.480 -0.005 0.000 0.259 164 M C 2.058 178.447 176.300 0.148 0.000 1.069 164 M CA 1.511 56.889 55.300 0.131 0.000 1.110 164 M CB -0.773 31.896 32.600 0.115 0.000 1.328 164 M HN 0.199 nan 8.290 nan 0.000 0.405 165 F N 0.535 120.497 119.950 0.019 0.000 2.069 165 F HA -0.212 4.315 4.527 0.000 0.000 0.298 165 F C 2.141 177.920 175.800 -0.036 0.000 1.113 165 F CA 1.812 59.804 58.000 -0.014 0.000 1.214 165 F CB -0.741 38.241 39.000 -0.031 0.000 0.978 165 F HN -0.061 nan 8.300 nan 0.000 0.474 166 V N 0.316 120.120 119.914 -0.183 0.000 2.427 166 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 166 V C 2.065 177.989 176.094 -0.284 0.000 1.051 166 V CA 2.025 64.068 62.300 -0.428 0.000 1.048 166 V CB -0.804 30.731 31.823 -0.479 0.000 0.666 166 V HN 0.243 nan 8.190 nan 0.000 0.456 167 D N 0.196 120.588 120.400 -0.013 0.000 2.123 167 D HA -0.148 4.489 4.640 -0.005 0.000 0.196 167 D C 2.317 178.620 176.300 0.006 0.000 0.992 167 D CA 1.900 55.962 54.000 0.103 0.000 0.833 167 D CB -0.355 40.531 40.800 0.144 0.000 0.954 167 D HN 0.384 nan 8.370 nan 0.000 0.455 168 T N 0.236 114.756 114.554 -0.057 0.000 2.708 168 T HA -0.136 4.211 4.350 -0.005 0.000 0.266 168 T C 2.242 176.890 174.700 -0.086 0.000 1.037 168 T CA 1.865 63.932 62.100 -0.055 0.000 1.146 168 T CB -0.449 68.390 68.868 -0.047 0.000 0.865 168 T HN 0.172 nan 8.240 nan 0.000 0.435 169 V N 0.448 120.223 119.914 -0.231 0.000 2.343 169 V HA -0.117 4.000 4.120 -0.005 0.000 0.247 169 V C 2.396 178.466 176.094 -0.040 0.000 1.051 169 V CA 1.443 63.642 62.300 -0.167 0.000 1.036 169 V CB -1.345 30.259 31.823 -0.366 0.000 0.654 169 V HN 0.322 nan 8.190 nan 0.000 0.451 170 V N 0.578 120.462 119.914 -0.049 0.000 2.295 170 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 170 V C 2.729 178.882 176.094 0.099 0.000 1.049 170 V CA 2.557 64.889 62.300 0.055 0.000 1.024 170 V CB -0.895 30.991 31.823 0.106 0.000 0.648 170 V HN 0.636 nan 8.190 nan 0.000 0.447 171 K N 0.412 120.860 120.400 0.080 0.000 2.097 171 K HA -0.104 4.213 4.320 -0.005 0.000 0.206 171 K C 1.894 178.555 176.600 0.101 0.000 1.049 171 K CA 1.563 57.901 56.287 0.086 0.000 0.933 171 K CB -0.612 31.927 32.500 0.065 0.000 0.717 171 K HN 0.405 nan 8.250 nan 0.000 0.442 172 L N 0.551 121.836 121.223 0.103 0.000 2.046 172 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 172 L C 1.811 178.814 176.870 0.222 0.000 1.077 172 L CA 1.248 56.178 54.840 0.149 0.000 0.747 172 L CB -0.491 41.650 42.059 0.137 0.000 0.896 172 L HN 0.247 nan 8.230 nan 0.000 0.432 173 N N -0.209 118.606 118.700 0.192 0.000 2.309 173 N HA -0.089 4.648 4.740 -0.005 0.000 0.182 173 N C 1.826 177.464 175.510 0.213 0.000 1.018 173 N CA 0.989 54.131 53.050 0.154 0.000 0.876 173 N CB -0.095 38.447 38.487 0.091 0.000 0.972 173 N HN 0.304 nan 8.380 nan 0.000 0.434 174 L N 0.483 121.823 121.223 0.194 0.000 2.313 174 L HA -0.026 4.311 4.340 -0.005 0.000 0.214 174 L C 1.969 178.917 176.870 0.129 0.000 1.119 174 L CA 0.704 55.649 54.840 0.175 0.000 0.809 174 L CB -0.169 41.974 42.059 0.140 0.000 0.933 174 L HN 0.186 nan 8.230 nan 0.000 0.449 175 Q N -0.113 119.762 119.800 0.125 0.000 2.187 175 Q HA -0.182 4.155 4.340 -0.005 0.000 0.199 175 Q C 2.089 178.152 176.000 0.105 0.000 0.957 175 Q CA 0.920 56.784 55.803 0.102 0.000 0.857 175 Q CB 0.154 28.952 28.738 0.099 0.000 0.929 175 Q HN 0.324 nan 8.270 nan 0.000 0.453 176 K N 0.713 121.184 120.400 0.118 0.000 2.155 176 K HA -0.145 4.172 4.320 -0.005 0.000 0.203 176 K C 1.995 178.642 176.600 0.078 0.000 1.052 176 K CA 0.511 56.834 56.287 0.060 0.000 0.948 176 K CB 0.034 32.468 32.500 -0.110 0.000 0.728 176 K HN 0.082 nan 8.250 nan 0.000 0.448 177 L N 0.697 122.000 121.223 0.133 0.000 2.017 177 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 177 L C 2.090 178.985 176.870 0.042 0.000 1.073 177 L CA 2.290 57.180 54.840 0.083 0.000 0.745 177 L CB -1.023 41.040 42.059 0.006 0.000 0.894 177 L HN 0.235 nan 8.230 nan 0.000 0.432 178 G N -0.856 107.978 108.800 0.056 0.000 2.446 178 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.217 178 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.217 178 G C 1.513 176.447 174.900 0.056 0.000 1.168 178 G CA 1.237 46.368 45.100 0.052 0.000 0.771 178 G HN 0.346 nan 8.290 nan 0.000 0.551 179 V N 1.515 121.463 119.914 0.057 0.000 2.295 179 V HA -0.106 4.011 4.120 -0.005 0.000 0.246 179 V C 3.321 179.441 176.094 0.042 0.000 1.049 179 V CA 2.005 64.336 62.300 0.052 0.000 1.024 179 V CB -0.862 30.991 31.823 0.050 0.000 0.648 179 V HN 0.478 nan 8.190 nan 0.000 0.447 180 A N -0.288 122.554 122.820 0.038 0.000 2.019 180 A HA -0.015 4.302 4.320 -0.005 0.000 0.219 180 A C 2.283 179.884 177.584 0.029 0.000 1.164 180 A CA 1.902 53.957 52.037 0.030 0.000 0.644 180 A CB -0.489 18.531 19.000 0.034 0.000 0.805 180 A HN 0.574 nan 8.150 nan 0.000 0.449 181 A N -2.211 120.628 122.820 0.033 0.000 2.030 181 A HA 0.107 4.424 4.320 -0.005 0.000 0.215 181 A C 2.119 179.732 177.584 0.049 0.000 1.164 181 A CA 1.751 53.809 52.037 0.035 0.000 0.697 181 A CB -0.538 18.482 19.000 0.033 0.000 0.827 181 A HN 0.365 nan 8.150 nan 0.000 0.457 182 T N -1.141 113.447 114.554 0.057 0.000 3.060 182 T HA 0.107 4.454 4.350 -0.005 0.000 0.249 182 T C 1.237 175.967 174.700 0.051 0.000 1.079 182 T CA 1.562 63.703 62.100 0.069 0.000 1.013 182 T CB -0.173 68.751 68.868 0.094 0.000 0.975 182 T HN 0.691 nan 8.240 nan 0.000 0.518 183 S N -1.173 114.550 115.700 0.039 0.000 2.702 183 S HA 0.592 5.059 4.470 -0.005 0.000 0.257 183 S C 0.138 174.750 174.600 0.019 0.000 0.981 183 S CA 0.051 58.269 58.200 0.029 0.000 1.414 183 S CB 0.093 63.311 63.200 0.030 0.000 1.239 183 S HN 0.363 nan 8.310 nan 0.000 0.676 184 A N 2.641 125.472 122.820 0.019 0.000 2.330 184 A HA 0.892 5.209 4.320 -0.005 0.000 0.329 184 A C -2.733 174.856 177.584 0.008 0.000 1.135 184 A CA -1.807 50.235 52.037 0.009 0.000 0.817 184 A CB 0.242 19.245 19.000 0.006 0.000 1.269 184 A HN 0.342 nan 8.150 nan 0.000 0.469 185 P HA 0.205 nan 4.420 nan 0.000 0.269 185 P C -0.203 177.097 177.300 0.000 0.000 1.209 185 P CA 0.162 63.260 63.100 -0.004 0.000 0.776 185 P CB 0.366 32.056 31.700 -0.017 0.000 0.876 186 M N 1.036 120.643 119.600 0.012 0.000 2.157 186 M HA 0.137 4.614 4.480 -0.005 0.000 0.304 186 M C 1.226 177.549 176.300 0.037 0.000 1.171 186 M CA -0.061 55.260 55.300 0.034 0.000 1.157 186 M CB -0.097 32.527 32.600 0.041 0.000 1.403 186 M HN 0.462 nan 8.290 nan 0.000 0.473 187 H N 0.618 119.678 119.070 -0.017 0.000 2.509 187 H HA 0.329 4.882 4.556 -0.005 0.000 0.360 187 H C -1.112 174.206 175.328 -0.016 0.000 1.398 187 H CA 0.298 56.335 56.048 -0.019 0.000 1.429 187 H CB 0.969 30.713 29.762 -0.030 0.000 1.611 187 H HN 0.722 nan 8.280 nan 0.000 0.606 188 D N 0.000 120.650 120.400 0.417 0.000 6.856 188 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 188 D CA 0.000 54.120 54.000 0.199 0.000 0.868 188 D CB 0.000 40.854 40.800 0.090 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683