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 3nmh_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF 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 0.000 174.646 174.600 0.077 0.000 1.055 13 S CA 0.000 58.232 58.200 0.054 0.000 1.107 13 S CB 0.000 63.242 63.200 0.070 0.000 0.593 14 E N 1.219 121.395 120.200 -0.040 0.000 2.152 14 E HA -0.138 4.208 4.350 -0.006 0.000 0.192 14 E C 1.537 178.134 176.600 -0.005 0.000 0.983 14 E CA 1.380 57.679 56.400 -0.168 0.000 0.818 14 E CB -0.377 28.837 29.700 -0.809 0.000 0.758 14 E HN 0.504 nan 8.360 nan 0.000 0.467 15 Q N 1.416 121.208 119.800 -0.013 0.000 2.061 15 Q HA -0.118 4.218 4.340 -0.006 0.000 0.204 15 Q C 2.011 178.042 176.000 0.051 0.000 0.984 15 Q CA 2.031 57.845 55.803 0.018 0.000 0.846 15 Q CB -0.142 28.600 28.738 0.006 0.000 0.902 15 Q HN 0.284 nan 8.270 nan 0.000 0.421 16 K N -0.282 120.153 120.400 0.058 0.000 2.057 16 K HA -0.057 4.260 4.320 -0.006 0.000 0.206 16 K C 2.204 178.859 176.600 0.091 0.000 1.050 16 K CA 1.578 57.903 56.287 0.064 0.000 0.935 16 K CB -0.207 32.327 32.500 0.057 0.000 0.715 16 K HN 0.189 nan 8.250 nan 0.000 0.439 17 T N 1.932 116.575 114.554 0.148 0.000 2.821 17 T HA -0.057 4.289 4.350 -0.006 0.000 0.267 17 T C 1.767 176.568 174.700 0.167 0.000 1.046 17 T CA 0.972 63.177 62.100 0.176 0.000 1.139 17 T CB -0.052 69.001 68.868 0.308 0.000 0.871 17 T HN 0.115 nan 8.240 nan 0.000 0.454 18 L N 0.540 121.876 121.223 0.190 0.000 2.418 18 L HA 0.088 4.424 4.340 -0.006 0.000 0.218 18 L C 2.747 179.682 176.870 0.109 0.000 1.125 18 L CA 0.457 55.397 54.840 0.168 0.000 0.835 18 L CB -0.360 41.798 42.059 0.166 0.000 0.953 18 L HN 0.114 nan 8.230 nan 0.000 0.454 19 E N 1.266 121.513 120.200 0.078 0.000 2.033 19 E HA -0.199 4.147 4.350 -0.006 0.000 0.199 19 E C -0.477 176.141 176.600 0.031 0.000 1.011 19 E CA 1.861 58.288 56.400 0.044 0.000 0.815 19 E CB -1.136 28.582 29.700 0.031 0.000 0.755 19 E HN 0.319 nan 8.360 nan 0.000 0.451 20 P HA -0.057 nan 4.420 nan 0.000 0.221 20 P C 1.763 179.062 177.300 -0.001 0.000 1.150 20 P CA 0.794 63.889 63.100 -0.007 0.000 0.800 20 P CB 0.018 31.714 31.700 -0.007 0.000 0.787 21 V N 0.628 120.592 119.914 0.084 0.000 2.295 21 V HA -0.229 3.887 4.120 -0.006 0.000 0.246 21 V C 2.688 178.919 176.094 0.228 0.000 1.049 21 V CA 1.627 64.046 62.300 0.199 0.000 1.024 21 V CB -1.121 30.845 31.823 0.239 0.000 0.648 21 V HN -0.011 nan 8.190 nan 0.000 0.447 22 I N -0.434 120.251 120.570 0.191 0.000 2.163 22 I HA -0.224 3.943 4.170 -0.006 0.000 0.243 22 I C 2.626 178.754 176.117 0.018 0.000 1.085 22 I CA 1.418 62.822 61.300 0.173 0.000 1.347 22 I CB -0.432 37.609 38.000 0.069 0.000 1.044 22 I HN 0.209 nan 8.210 nan 0.000 0.408 23 K N 0.198 120.569 120.400 -0.048 0.000 2.147 23 K HA -0.084 4.233 4.320 -0.006 0.000 0.205 23 K C 2.095 178.576 176.600 -0.198 0.000 1.049 23 K CA 1.478 57.693 56.287 -0.120 0.000 0.936 23 K CB -0.603 31.838 32.500 -0.100 0.000 0.722 23 K HN 0.343 nan 8.250 nan 0.000 0.446 24 T N -0.359 114.035 114.554 -0.267 0.000 2.894 24 T HA -0.004 4.342 4.350 -0.006 0.000 0.258 24 T C 1.435 175.759 174.700 -0.628 0.000 1.043 24 T CA 0.994 62.779 62.100 -0.525 0.000 1.141 24 T CB -0.101 68.279 68.868 -0.813 0.000 0.873 24 T HN 0.215 nan 8.240 nan 0.000 0.449 25 Y N -0.703 119.438 120.300 -0.264 0.000 2.444 25 Y HA 0.279 4.825 4.550 -0.006 0.000 0.252 25 Y C 1.568 177.164 175.900 -0.506 0.000 1.091 25 Y CA -0.044 57.809 58.100 -0.411 0.000 1.276 25 Y CB 0.582 38.749 38.460 -0.488 0.000 1.170 25 Y HN 0.238 nan 8.280 nan 0.000 0.517 26 H N 0.075 119.122 119.070 -0.037 0.000 2.475 26 H HA 0.258 4.810 4.556 -0.006 0.000 0.276 26 H C -0.186 174.890 175.328 -0.420 0.000 1.126 26 H CA -0.053 55.917 56.048 -0.129 0.000 1.023 26 H CB 0.397 30.119 29.762 -0.068 0.000 1.669 26 H HN 0.210 nan 8.280 nan 0.000 0.573 27 Q N 1.021 120.621 119.800 -0.333 0.000 2.259 27 Q HA 0.257 4.594 4.340 -0.006 0.000 0.246 27 Q C -0.239 175.502 176.000 -0.433 0.000 0.920 27 Q CA -0.349 55.134 55.803 -0.534 0.000 0.895 27 Q CB 1.172 29.726 28.738 -0.307 0.000 1.220 27 Q HN 0.180 nan 8.270 nan 0.000 0.439 28 F N -0.620 119.307 119.950 -0.038 0.000 2.508 28 F HA 0.458 4.982 4.527 -0.004 0.000 0.325 28 F C 0.307 176.079 175.800 -0.046 0.000 1.090 28 F CA -1.402 56.567 58.000 -0.051 0.000 0.945 28 F CB 0.766 39.725 39.000 -0.068 0.000 1.156 28 F HN 0.140 nan 8.300 nan 0.000 0.463 29 E N 3.138 123.435 120.200 0.161 0.000 2.259 29 E HA 0.252 4.599 4.350 -0.006 0.000 0.281 29 E C -2.371 174.283 176.600 0.090 0.000 1.037 29 E CA -2.082 54.370 56.400 0.087 0.000 0.854 29 E CB 0.240 29.962 29.700 0.037 0.000 1.051 29 E HN 0.404 nan 8.360 nan 0.000 0.409 30 P HA 0.107 nan 4.420 nan 0.000 0.266 30 P C -0.464 176.846 177.300 0.018 0.000 1.195 30 P CA 0.273 63.399 63.100 0.042 0.000 0.768 30 P CB 0.702 32.423 31.700 0.035 0.000 0.838 31 D N 2.926 123.326 120.400 0.000 0.000 2.614 31 D HA 0.114 4.750 4.640 -0.006 0.000 0.203 31 D C -2.144 174.150 176.300 -0.011 0.000 1.312 31 D CA -1.312 52.687 54.000 -0.002 0.000 0.889 31 D CB 1.592 42.393 40.800 0.002 0.000 1.615 31 D HN 0.074 nan 8.370 nan 0.000 0.567 32 P HA -0.005 nan 4.420 nan 0.000 0.233 32 P C 0.978 178.277 177.300 -0.003 0.000 1.167 32 P CA 0.694 63.789 63.100 -0.007 0.000 0.770 32 P CB 0.056 31.755 31.700 -0.003 0.000 0.837 33 T N -3.828 110.727 114.554 0.002 0.000 3.086 33 T HA 0.100 4.447 4.350 -0.006 0.000 0.250 33 T C 0.802 175.511 174.700 0.014 0.000 1.074 33 T CA 0.123 62.229 62.100 0.009 0.000 0.988 33 T CB -0.754 68.122 68.868 0.013 0.000 0.988 33 T HN 0.215 nan 8.240 nan 0.000 0.530 34 T N -1.110 113.446 114.554 0.003 0.000 2.940 34 T HA 0.627 4.974 4.350 -0.006 0.000 0.288 34 T C -0.691 174.000 174.700 -0.015 0.000 1.045 34 T CA -1.006 61.098 62.100 0.007 0.000 1.018 34 T CB 1.520 70.387 68.868 -0.002 0.000 1.151 34 T HN 0.255 nan 8.240 nan 0.000 0.529 35 C N 2.857 122.161 119.300 0.006 0.000 2.408 35 C HA 0.890 5.346 4.460 -0.006 0.000 0.321 35 C C 0.046 174.965 174.990 -0.118 0.000 1.245 35 C CA 0.073 59.082 59.018 -0.015 0.000 1.523 35 C CB -0.038 27.771 27.740 0.116 0.000 2.178 35 C HN 1.247 nan 8.230 nan 0.000 0.488 36 T N 2.309 116.640 114.554 -0.371 0.000 2.900 36 T HA 0.807 5.153 4.350 -0.006 0.000 0.295 36 T C -0.635 173.560 174.700 -0.842 0.000 1.044 36 T CA -0.509 61.157 62.100 -0.724 0.000 0.995 36 T CB 1.700 69.904 68.868 -1.107 0.000 1.072 36 T HN 1.006 nan 8.240 nan 0.000 0.473 37 S N 0.932 116.065 115.700 -0.945 0.000 2.547 37 S HA 0.638 5.104 4.470 -0.006 0.000 0.270 37 S C -2.185 172.274 174.600 -0.235 0.000 1.150 37 S CA -0.844 57.036 58.200 -0.535 0.000 0.850 37 S CB 1.557 64.496 63.200 -0.435 0.000 1.118 37 S HN 1.002 nan 8.310 nan 0.000 0.461 38 L N 4.498 125.715 121.223 -0.010 0.000 2.325 38 L HA 0.714 5.050 4.340 -0.006 0.000 0.281 38 L C -1.461 175.431 176.870 0.037 0.000 1.004 38 L CA -0.445 54.417 54.840 0.036 0.000 0.823 38 L CB 1.156 43.245 42.059 0.050 0.000 1.236 38 L HN 0.597 nan 8.230 nan 0.000 0.415 39 I N 4.022 124.630 120.570 0.063 0.000 2.412 39 I HA 0.482 4.649 4.170 -0.006 0.000 0.296 39 I C 0.078 176.227 176.117 0.053 0.000 0.987 39 I CA -0.289 61.062 61.300 0.086 0.000 1.180 39 I CB 1.596 39.688 38.000 0.153 0.000 1.340 39 I HN 0.559 nan 8.210 nan 0.000 0.455 40 T N 5.504 120.087 114.554 0.048 0.000 2.829 40 T HA 0.546 4.893 4.350 -0.006 0.000 0.280 40 T C -0.476 174.255 174.700 0.051 0.000 0.999 40 T CA -0.619 61.505 62.100 0.040 0.000 0.983 40 T CB 2.090 70.973 68.868 0.025 0.000 0.968 40 T HN 0.447 nan 8.240 nan 0.000 0.446 41 Q N 2.019 121.853 119.800 0.057 0.000 2.269 41 Q HA 0.390 4.727 4.340 -0.006 0.000 0.263 41 Q C -1.114 174.912 176.000 0.043 0.000 0.983 41 Q CA -0.565 55.268 55.803 0.051 0.000 0.777 41 Q CB 1.323 30.100 28.738 0.066 0.000 1.273 41 Q HN 0.592 nan 8.270 nan 0.000 0.440 42 R N 4.273 124.777 120.500 0.007 0.000 2.308 42 R HA 0.603 4.940 4.340 -0.006 0.000 0.305 42 R C -0.812 175.423 176.300 -0.109 0.000 1.053 42 R CA -0.205 55.880 56.100 -0.026 0.000 0.957 42 R CB 0.594 30.833 30.300 -0.101 0.000 1.022 42 R HN 0.733 nan 8.270 nan 0.000 0.461 43 I N 4.120 124.639 120.570 -0.084 0.000 2.466 43 I HA 0.196 4.362 4.170 -0.006 0.000 0.289 43 I C -0.204 175.834 176.117 -0.131 0.000 1.026 43 I CA -0.924 60.320 61.300 -0.094 0.000 1.078 43 I CB 1.913 39.922 38.000 0.014 0.000 1.249 43 I HN 0.585 nan 8.210 nan 0.000 0.429 44 H N 6.033 125.170 119.070 0.112 0.000 2.855 44 H HA 0.591 5.144 4.556 -0.006 0.000 0.238 44 H C -0.239 175.153 175.328 0.106 0.000 1.847 44 H CA -0.079 56.042 56.048 0.121 0.000 1.368 44 H CB 0.073 29.874 29.762 0.064 0.000 1.758 44 H HN 0.669 nan 8.280 nan 0.000 0.546 45 A N 2.590 125.512 122.820 0.171 0.000 2.604 45 A HA 0.511 4.828 4.320 -0.006 0.000 0.295 45 A C -2.953 174.690 177.584 0.098 0.000 1.067 45 A CA -1.634 50.475 52.037 0.121 0.000 0.683 45 A CB 1.529 20.581 19.000 0.088 0.000 1.281 45 A HN 0.078 nan 8.150 nan 0.000 0.407 46 P HA 0.332 nan 4.420 nan 0.000 0.271 46 P C 0.969 178.292 177.300 0.038 0.000 1.218 46 P CA 0.579 63.705 63.100 0.044 0.000 0.780 46 P CB 0.925 32.646 31.700 0.035 0.000 0.901 47 A N 2.521 125.347 122.820 0.010 0.000 1.978 47 A HA -0.205 4.111 4.320 -0.006 0.000 0.220 47 A C 2.087 179.716 177.584 0.075 0.000 1.170 47 A CA 2.302 54.353 52.037 0.023 0.000 0.636 47 A CB -1.776 17.195 19.000 -0.049 0.000 0.810 47 A HN 0.623 nan 8.150 nan 0.000 0.448 48 S N -0.802 114.929 115.700 0.051 0.000 2.469 48 S HA -0.058 4.408 4.470 -0.006 0.000 0.238 48 S C 1.481 176.133 174.600 0.086 0.000 0.998 48 S CA 1.404 59.650 58.200 0.077 0.000 0.957 48 S CB -0.421 62.802 63.200 0.040 0.000 0.764 48 S HN 0.286 nan 8.310 nan 0.000 0.514 49 V N 0.524 120.480 119.914 0.070 0.000 2.795 49 V HA 0.080 4.197 4.120 -0.006 0.000 0.243 49 V C 2.501 178.621 176.094 0.045 0.000 1.069 49 V CA 0.774 63.105 62.300 0.053 0.000 1.089 49 V CB -0.234 31.616 31.823 0.044 0.000 0.756 49 V HN 0.405 nan 8.190 nan 0.000 0.471 50 V N -0.020 119.930 119.914 0.060 0.000 2.270 50 V HA -0.265 3.852 4.120 -0.006 0.000 0.245 50 V C 2.152 178.277 176.094 0.052 0.000 1.043 50 V CA 2.422 64.744 62.300 0.036 0.000 1.014 50 V CB -0.725 31.128 31.823 0.050 0.000 0.645 50 V HN 0.785 nan 8.190 nan 0.000 0.447 51 W N 2.220 123.479 121.300 -0.068 0.000 2.317 51 W HA -0.177 4.480 4.660 -0.006 0.000 0.318 51 W C -0.505 175.976 176.519 -0.063 0.000 1.227 51 W CA 2.138 59.442 57.345 -0.067 0.000 1.269 51 W CB -1.612 27.814 29.460 -0.057 0.000 1.155 51 W HN 0.347 nan 8.180 nan 0.000 0.484 52 P HA -0.209 nan 4.420 nan 0.000 0.218 52 P C 1.860 178.984 177.300 -0.293 0.000 1.146 52 P CA 1.887 64.795 63.100 -0.319 0.000 0.813 52 P CB -0.460 31.174 31.700 -0.110 0.000 0.778 53 L N -1.711 119.382 121.223 -0.216 0.000 2.056 53 L HA -0.141 4.196 4.340 -0.006 0.000 0.207 53 L C 2.376 179.104 176.870 -0.238 0.000 1.078 53 L CA 1.358 56.090 54.840 -0.180 0.000 0.749 53 L CB -0.655 41.286 42.059 -0.196 0.000 0.901 53 L HN -0.073 nan 8.230 nan 0.000 0.433 54 I N -0.753 119.589 120.570 -0.380 0.000 2.333 54 I HA -0.198 3.969 4.170 -0.006 0.000 0.246 54 I C 2.655 178.575 176.117 -0.329 0.000 1.106 54 I CA 0.646 61.763 61.300 -0.304 0.000 1.411 54 I CB -0.092 37.756 38.000 -0.253 0.000 1.082 54 I HN 0.135 nan 8.210 nan 0.000 0.420 55 R N 1.600 121.669 120.500 -0.718 0.000 2.189 55 R HA -0.082 4.255 4.340 -0.006 0.000 0.218 55 R C 1.218 177.320 176.300 -0.330 0.000 1.074 55 R CA 0.699 56.348 56.100 -0.752 0.000 0.991 55 R CB -0.363 29.168 30.300 -1.282 0.000 0.883 55 R HN -0.004 nan 8.270 nan 0.000 0.457 56 R N 0.778 121.121 120.500 -0.261 0.000 2.878 56 R HA 0.017 4.354 4.340 -0.006 0.000 0.239 56 R C 0.304 176.570 176.300 -0.058 0.000 1.515 56 R CA -0.058 55.936 56.100 -0.177 0.000 1.210 56 R CB -1.166 28.986 30.300 -0.247 0.000 1.209 56 R HN 0.174 nan 8.270 nan 0.000 0.610 57 F N 2.076 121.925 119.950 -0.169 0.000 2.216 57 F HA -0.174 4.350 4.527 -0.006 0.000 0.300 57 F C 1.376 177.101 175.800 -0.126 0.000 1.085 57 F CA 2.080 59.997 58.000 -0.138 0.000 1.326 57 F CB 0.155 39.089 39.000 -0.111 0.000 1.027 57 F HN 0.660 nan 8.300 nan 0.000 0.497 58 D N -1.594 118.753 120.400 -0.087 0.000 2.363 58 D HA -0.098 4.539 4.640 -0.006 0.000 0.226 58 D C 0.511 176.713 176.300 -0.164 0.000 1.020 58 D CA 0.434 54.340 54.000 -0.155 0.000 0.892 58 D CB -0.848 39.921 40.800 -0.052 0.000 0.900 58 D HN 0.206 nan 8.370 nan 0.000 0.531 59 N N 0.156 118.766 118.700 -0.151 0.000 2.644 59 N HA 0.180 4.917 4.740 -0.006 0.000 0.313 59 N C -1.981 173.458 175.510 -0.118 0.000 1.863 59 N CA -1.676 51.316 53.050 -0.096 0.000 0.918 59 N CB 0.921 39.410 38.487 0.002 0.000 1.320 59 N HN -0.066 nan 8.380 nan 0.000 0.490 60 P HA -0.099 nan 4.420 nan 0.000 0.226 60 P C 0.907 177.985 177.300 -0.370 0.000 1.153 60 P CA 0.830 63.724 63.100 -0.343 0.000 0.777 60 P CB 0.308 31.735 31.700 -0.455 0.000 0.794 61 E N 1.207 121.263 120.200 -0.240 0.000 2.333 61 E HA -0.208 4.138 4.350 -0.006 0.000 0.198 61 E C 1.918 178.419 176.600 -0.166 0.000 1.007 61 E CA 0.872 57.150 56.400 -0.203 0.000 0.845 61 E CB -0.659 28.957 29.700 -0.140 0.000 0.766 61 E HN 0.158 nan 8.360 nan 0.000 0.507 62 R N 0.722 121.166 120.500 -0.094 0.000 2.189 62 R HA -0.147 4.189 4.340 -0.006 0.000 0.218 62 R C 1.490 177.809 176.300 0.033 0.000 1.074 62 R CA 1.428 57.522 56.100 -0.011 0.000 0.991 62 R CB -0.383 29.953 30.300 0.060 0.000 0.883 62 R HN 0.497 nan 8.270 nan 0.000 0.457 63 Y N -2.650 117.568 120.300 -0.137 0.000 2.610 63 Y HA 0.515 5.062 4.550 -0.005 0.000 0.254 63 Y C -0.872 174.895 175.900 -0.222 0.000 1.110 63 Y CA -1.017 56.989 58.100 -0.157 0.000 1.238 63 Y CB 0.390 38.796 38.460 -0.090 0.000 1.322 63 Y HN -0.261 nan 8.280 nan 0.000 0.547 64 K N 1.368 121.419 120.400 -0.582 0.000 2.221 64 K HA 0.341 4.657 4.320 -0.006 0.000 0.258 64 K C -1.244 175.082 176.600 -0.457 0.000 0.944 64 K CA -0.859 55.118 56.287 -0.516 0.000 0.823 64 K CB 1.579 33.781 32.500 -0.497 0.000 1.113 64 K HN 0.259 nan 8.250 nan 0.000 0.431 65 H N 0.566 119.470 119.070 -0.277 0.000 2.546 65 H HA 0.179 4.732 4.556 -0.006 0.000 0.365 65 H C -0.149 174.969 175.328 -0.351 0.000 1.220 65 H CA 0.181 55.927 56.048 -0.503 0.000 1.386 65 H CB 0.272 29.473 29.762 -0.935 0.000 1.510 65 H HN 0.634 nan 8.280 nan 0.000 0.591 66 F N -1.852 118.138 119.950 0.068 0.000 2.953 66 F HA -0.221 4.304 4.527 -0.003 0.000 0.292 66 F C -0.638 175.136 175.800 -0.044 0.000 0.747 66 F CA -0.142 57.860 58.000 0.004 0.000 1.222 66 F CB -1.737 37.262 39.000 -0.001 0.000 1.457 66 F HN 0.163 nan 8.300 nan 0.000 0.383 67 V N 1.172 121.098 119.914 0.020 0.000 2.407 67 V HA 0.214 4.331 4.120 -0.006 0.000 0.291 67 V C 0.816 176.877 176.094 -0.055 0.000 1.018 67 V CA -0.234 62.042 62.300 -0.040 0.000 0.842 67 V CB 1.822 33.574 31.823 -0.119 0.000 0.996 67 V HN 0.305 nan 8.190 nan 0.000 0.426 68 K N 4.316 124.694 120.400 -0.036 0.000 2.354 68 K HA 0.401 4.718 4.320 -0.006 0.000 0.194 68 K C 0.711 177.284 176.600 -0.046 0.000 1.038 68 K CA -0.190 56.076 56.287 -0.036 0.000 1.052 68 K CB 1.113 33.604 32.500 -0.015 0.000 0.861 68 K HN 0.465 nan 8.250 nan 0.000 0.535 69 R N -0.294 120.172 120.500 -0.057 0.000 2.687 69 R HA 0.347 4.683 4.340 -0.006 0.000 0.265 69 R C -2.385 173.869 176.300 -0.077 0.000 1.048 69 R CA -0.689 55.376 56.100 -0.058 0.000 0.884 69 R CB 2.191 32.467 30.300 -0.040 0.000 1.258 69 R HN 0.255 nan 8.270 nan 0.000 0.469 70 C N 3.234 122.484 119.300 -0.083 0.000 3.006 70 C HA 0.761 5.217 4.460 -0.006 0.000 0.359 70 C C -1.718 173.220 174.990 -0.086 0.000 1.103 70 C CA -0.483 58.470 59.018 -0.109 0.000 1.286 70 C CB 1.343 28.980 27.740 -0.171 0.000 1.694 70 C HN 0.988 nan 8.230 nan 0.000 0.511 71 R N 4.178 124.631 120.500 -0.078 0.000 2.707 71 R HA 0.772 5.108 4.340 -0.006 0.000 0.272 71 R C -2.086 174.192 176.300 -0.038 0.000 1.011 71 R CA -0.870 55.201 56.100 -0.048 0.000 0.893 71 R CB 0.983 31.267 30.300 -0.027 0.000 1.233 71 R HN 0.423 nan 8.270 nan 0.000 0.464 72 L N 3.062 124.279 121.223 -0.009 0.000 2.319 72 L HA 0.298 4.634 4.340 -0.006 0.000 0.280 72 L C 1.084 177.972 176.870 0.030 0.000 1.099 72 L CA -0.224 54.633 54.840 0.029 0.000 0.828 72 L CB 1.254 43.344 42.059 0.052 0.000 1.150 72 L HN 0.826 nan 8.230 nan 0.000 0.442 73 I N -1.068 119.527 120.570 0.041 0.000 3.941 73 I HA 0.327 4.494 4.170 -0.006 0.000 0.321 73 I C 0.559 176.702 176.117 0.043 0.000 1.284 73 I CA 0.106 61.427 61.300 0.036 0.000 1.226 73 I CB 0.553 38.574 38.000 0.034 0.000 1.045 73 I HN 0.491 nan 8.210 nan 0.000 0.420 74 S N 0.365 116.099 115.700 0.057 0.000 2.533 74 S HA 0.695 5.161 4.470 -0.006 0.000 0.271 74 S C -0.211 174.422 174.600 0.054 0.000 1.143 74 S CA 0.258 58.488 58.200 0.050 0.000 0.891 74 S CB 1.226 64.456 63.200 0.051 0.000 1.105 74 S HN 1.035 nan 8.310 nan 0.000 0.468 75 G N 3.280 112.101 108.800 0.036 0.000 2.760 75 G HA2 -0.109 3.848 3.960 -0.006 0.000 0.246 75 G HA3 -0.109 3.848 3.960 -0.006 0.000 0.246 75 G C -0.505 174.413 174.900 0.031 0.000 1.359 75 G CA 0.259 45.375 45.100 0.028 0.000 0.861 75 G HN 0.669 nan 8.290 nan 0.000 0.541 76 D N 0.210 120.622 120.400 0.020 0.000 2.520 76 D HA 0.399 5.036 4.640 -0.006 0.000 0.223 76 D C 1.650 177.961 176.300 0.018 0.000 1.186 76 D CA 1.510 55.521 54.000 0.018 0.000 0.821 76 D CB 0.736 41.540 40.800 0.006 0.000 1.072 76 D HN 1.804 nan 8.370 nan 0.000 0.518 77 G N 0.860 109.672 108.800 0.020 0.000 2.485 77 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.181 77 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.181 77 G C 0.020 174.885 174.900 -0.058 0.000 0.999 77 G CA -0.443 44.667 45.100 0.018 0.000 0.721 77 G HN 0.095 nan 8.290 nan 0.000 0.486 78 D N 0.094 120.451 120.400 -0.071 0.000 2.506 78 D HA 0.531 5.167 4.640 -0.006 0.000 0.272 78 D C 1.016 177.227 176.300 -0.148 0.000 1.214 78 D CA -0.454 53.485 54.000 -0.100 0.000 1.067 78 D CB 1.044 41.807 40.800 -0.061 0.000 1.117 78 D HN 0.081 nan 8.370 nan 0.000 0.578 79 V N 0.326 120.161 119.914 -0.132 0.000 2.644 79 V HA 0.304 4.421 4.120 -0.006 0.000 0.305 79 V C 1.580 177.621 176.094 -0.088 0.000 1.053 79 V CA 1.809 64.034 62.300 -0.126 0.000 1.186 79 V CB 0.353 32.135 31.823 -0.069 0.000 0.895 79 V HN 0.923 nan 8.190 nan 0.000 0.490 80 G N 3.634 112.380 108.800 -0.091 0.000 2.232 80 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.226 80 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.226 80 G C 0.411 175.291 174.900 -0.034 0.000 0.996 80 G CA 0.074 45.151 45.100 -0.039 0.000 0.626 80 G HN 0.769 nan 8.290 nan 0.000 0.509 81 S N -0.149 115.499 115.700 -0.086 0.000 2.568 81 S HA 0.483 4.949 4.470 -0.006 0.000 0.282 81 S C 0.272 174.939 174.600 0.112 0.000 1.338 81 S CA 0.258 58.456 58.200 -0.004 0.000 1.045 81 S CB 1.994 65.185 63.200 -0.015 0.000 0.873 81 S HN 0.873 nan 8.310 nan 0.000 0.516 82 V N 4.005 124.038 119.914 0.198 0.000 2.531 82 V HA 0.497 4.614 4.120 -0.006 0.000 0.301 82 V C 0.072 176.297 176.094 0.218 0.000 1.034 82 V CA -0.878 61.565 62.300 0.239 0.000 0.865 82 V CB 1.560 33.466 31.823 0.138 0.000 0.995 82 V HN 0.916 nan 8.190 nan 0.000 0.424 83 R N 2.694 123.308 120.500 0.191 0.000 2.732 83 R HA 0.784 5.121 4.340 -0.006 0.000 0.278 83 R C -0.775 175.504 176.300 -0.036 0.000 0.976 83 R CA -0.815 55.273 56.100 -0.021 0.000 0.963 83 R CB 2.385 32.488 30.300 -0.328 0.000 1.150 83 R HN 0.634 nan 8.270 nan 0.000 0.478 84 E N 1.945 122.116 120.200 -0.050 0.000 2.145 84 E HA 0.287 4.633 4.350 -0.006 0.000 0.270 84 E C -1.272 175.286 176.600 -0.071 0.000 0.906 84 E CA -0.867 55.512 56.400 -0.035 0.000 0.761 84 E CB 1.995 31.688 29.700 -0.011 0.000 1.116 84 E HN 0.379 nan 8.360 nan 0.000 0.408 85 V N 3.543 123.414 119.914 -0.071 0.000 2.483 85 V HA 0.300 4.417 4.120 -0.006 0.000 0.295 85 V C -0.035 176.030 176.094 -0.049 0.000 1.035 85 V CA -0.653 61.593 62.300 -0.089 0.000 0.896 85 V CB 2.022 33.770 31.823 -0.126 0.000 0.986 85 V HN 0.703 nan 8.190 nan 0.000 0.447 86 T N 4.475 119.001 114.554 -0.046 0.000 2.744 86 T HA 0.439 4.785 4.350 -0.006 0.000 0.291 86 T C -0.358 174.329 174.700 -0.022 0.000 0.957 86 T CA -0.106 61.978 62.100 -0.027 0.000 1.002 86 T CB 1.269 70.123 68.868 -0.022 0.000 0.919 86 T HN 0.593 nan 8.240 nan 0.000 0.468 87 V N 6.162 126.066 119.914 -0.017 0.000 2.513 87 V HA 0.806 4.923 4.120 -0.006 0.000 0.299 87 V C -0.451 175.643 176.094 0.000 0.000 1.035 87 V CA -1.116 61.183 62.300 -0.002 0.000 0.889 87 V CB 0.884 32.697 31.823 -0.017 0.000 0.988 87 V HN 0.846 nan 8.190 nan 0.000 0.440 88 I N 4.630 125.230 120.570 0.049 0.000 2.562 88 I HA 0.999 5.166 4.170 -0.006 0.000 0.301 88 I C 0.006 176.139 176.117 0.027 0.000 1.003 88 I CA -0.027 61.299 61.300 0.043 0.000 1.127 88 I CB 2.029 40.074 38.000 0.075 0.000 1.304 88 I HN 0.916 nan 8.210 nan 0.000 0.446 89 S N 2.293 117.976 115.700 -0.028 0.000 2.873 89 S HA 0.533 5.000 4.470 -0.006 0.000 0.303 89 S C 0.809 175.373 174.600 -0.060 0.000 1.222 89 S CA -0.226 57.920 58.200 -0.090 0.000 0.923 89 S CB 0.568 63.678 63.200 -0.151 0.000 1.286 89 S HN 0.940 nan 8.310 nan 0.000 0.571 90 G N 0.185 108.937 108.800 -0.081 0.000 2.422 90 G HA2 0.148 4.105 3.960 -0.006 0.000 0.218 90 G HA3 0.148 4.105 3.960 -0.006 0.000 0.218 90 G C 0.535 175.399 174.900 -0.060 0.000 1.140 90 G CA 0.445 45.508 45.100 -0.060 0.000 0.775 90 G HN 0.562 nan 8.290 nan 0.000 0.545 91 L N 0.901 122.075 121.223 -0.081 0.000 2.466 91 L HA 0.278 4.614 4.340 -0.006 0.000 0.257 91 L C -1.837 174.990 176.870 -0.072 0.000 1.189 91 L CA -1.901 52.890 54.840 -0.081 0.000 0.813 91 L CB 0.779 42.770 42.059 -0.114 0.000 1.118 91 L HN -0.049 nan 8.230 nan 0.000 0.471 92 P HA 0.016 nan 4.420 nan 0.000 0.266 92 P C -0.810 176.453 177.300 -0.062 0.000 1.195 92 P CA -0.249 62.824 63.100 -0.044 0.000 0.768 92 P CB 0.470 32.154 31.700 -0.026 0.000 0.838 93 A N 2.837 125.632 122.820 -0.041 0.000 2.584 93 A HA 0.245 4.562 4.320 -0.006 0.000 0.239 93 A C 0.468 178.022 177.584 -0.049 0.000 1.043 93 A CA 0.880 52.893 52.037 -0.040 0.000 0.756 93 A CB -0.480 18.509 19.000 -0.017 0.000 0.963 93 A HN 0.487 nan 8.150 nan 0.000 0.511 94 S N -0.298 115.360 115.700 -0.069 0.000 2.709 94 S HA 0.755 5.222 4.470 -0.006 0.000 0.302 94 S C -0.000 174.602 174.600 0.003 0.000 1.127 94 S CA -0.173 57.998 58.200 -0.050 0.000 0.905 94 S CB 1.811 64.873 63.200 -0.229 0.000 1.151 94 S HN 1.061 nan 8.310 nan 0.000 0.510 95 T N 0.353 114.944 114.554 0.063 0.000 2.807 95 T HA 0.585 4.931 4.350 -0.006 0.000 0.279 95 T C -0.906 173.835 174.700 0.068 0.000 0.993 95 T CA -0.429 61.700 62.100 0.047 0.000 0.970 95 T CB 1.110 70.002 68.868 0.040 0.000 0.950 95 T HN 0.378 nan 8.240 nan 0.000 0.441 96 S N 3.470 119.192 115.700 0.038 0.000 2.433 96 S HA 0.572 5.038 4.470 -0.006 0.000 0.310 96 S C -0.312 174.315 174.600 0.045 0.000 1.097 96 S CA -0.520 57.712 58.200 0.054 0.000 1.103 96 S CB 0.598 63.818 63.200 0.033 0.000 0.992 96 S HN 0.831 nan 8.310 nan 0.000 0.469 97 T N 5.306 119.906 114.554 0.075 0.000 2.749 97 T HA 0.445 4.791 4.350 -0.006 0.000 0.287 97 T C -0.654 174.126 174.700 0.135 0.000 0.970 97 T CA -0.534 61.614 62.100 0.081 0.000 0.980 97 T CB 0.825 69.740 68.868 0.080 0.000 0.924 97 T HN 0.649 nan 8.240 nan 0.000 0.456 98 E N 1.853 122.143 120.200 0.151 0.000 2.293 98 E HA 0.508 4.855 4.350 -0.006 0.000 0.270 98 E C -0.560 176.275 176.600 0.392 0.000 0.879 98 E CA -0.899 55.670 56.400 0.281 0.000 0.756 98 E CB 2.584 32.405 29.700 0.201 0.000 1.208 98 E HN 0.342 nan 8.360 nan 0.000 0.428 99 R N 2.944 123.705 120.500 0.435 0.000 2.562 99 R HA 0.406 4.743 4.340 -0.006 0.000 0.298 99 R C -1.063 175.392 176.300 0.259 0.000 0.961 99 R CA -0.674 55.619 56.100 0.321 0.000 0.881 99 R CB 1.022 31.437 30.300 0.191 0.000 1.159 99 R HN 0.517 nan 8.270 nan 0.000 0.450 100 L N 4.937 126.063 121.223 -0.161 0.000 2.325 100 L HA 0.136 4.473 4.340 -0.006 0.000 0.284 100 L C 0.474 177.290 176.870 -0.089 0.000 1.089 100 L CA 0.021 54.622 54.840 -0.400 0.000 0.836 100 L CB 0.901 42.307 42.059 -1.089 0.000 1.184 100 L HN 0.832 nan 8.230 nan 0.000 0.444 101 E N 4.656 124.901 120.200 0.076 0.000 2.251 101 E HA 0.076 4.423 4.350 -0.006 0.000 0.194 101 E C -0.556 176.174 176.600 0.216 0.000 0.964 101 E CA 0.490 56.968 56.400 0.130 0.000 0.868 101 E CB 0.787 30.578 29.700 0.153 0.000 0.828 101 E HN 0.455 nan 8.360 nan 0.000 0.481 102 F N 0.489 120.455 119.950 0.026 0.000 2.654 102 F HA 0.288 4.812 4.527 -0.006 0.000 0.314 102 F C -1.772 174.066 175.800 0.064 0.000 1.116 102 F CA -1.166 56.858 58.000 0.041 0.000 1.017 102 F CB 1.349 40.381 39.000 0.054 0.000 1.285 102 F HN -0.248 nan 8.300 nan 0.000 0.448 103 V N 2.153 121.609 119.914 -0.762 0.000 2.733 103 V HA 0.651 4.768 4.120 -0.006 0.000 0.306 103 V C -1.931 173.699 176.094 -0.773 0.000 1.084 103 V CA -0.469 61.534 62.300 -0.495 0.000 0.905 103 V CB 1.788 33.528 31.823 -0.137 0.000 1.010 103 V HN 0.812 nan 8.190 nan 0.000 0.424 104 D N 2.876 122.983 120.400 -0.487 0.000 2.469 104 D HA 0.335 4.972 4.640 -0.006 0.000 0.251 104 D C 0.109 176.268 176.300 -0.235 0.000 1.173 104 D CA -0.157 53.660 54.000 -0.304 0.000 0.882 104 D CB 2.186 42.907 40.800 -0.132 0.000 1.129 104 D HN 0.670 nan 8.370 nan 0.000 0.549 105 D N 2.143 122.459 120.400 -0.139 0.000 2.178 105 D HA -0.124 4.513 4.640 -0.006 0.000 0.202 105 D C 0.993 177.076 176.300 -0.362 0.000 0.974 105 D CA 0.760 54.666 54.000 -0.157 0.000 0.841 105 D CB 0.577 41.395 40.800 0.030 0.000 0.953 105 D HN 0.523 nan 8.370 nan 0.000 0.478 106 D N 0.101 120.332 120.400 -0.281 0.000 2.097 106 D HA -0.107 4.529 4.640 -0.006 0.000 0.197 106 D C 1.766 177.776 176.300 -0.483 0.000 0.984 106 D CA 0.926 54.708 54.000 -0.363 0.000 0.826 106 D CB -0.217 40.365 40.800 -0.363 0.000 0.973 106 D HN 0.416 nan 8.370 nan 0.000 0.460 107 H N 0.201 119.095 119.070 -0.294 0.000 2.548 107 H HA 0.209 4.762 4.556 -0.006 0.000 0.265 107 H C 0.167 175.189 175.328 -0.509 0.000 0.969 107 H CA 0.187 56.054 56.048 -0.302 0.000 1.155 107 H CB 0.522 30.180 29.762 -0.174 0.000 1.394 107 H HN 0.092 nan 8.280 nan 0.000 0.570 108 R N 0.197 120.253 120.500 -0.741 0.000 3.144 108 R HA -0.108 4.229 4.340 -0.006 0.000 0.255 108 R C -1.225 174.592 176.300 -0.806 0.000 0.949 108 R CA 0.078 55.307 56.100 -1.451 0.000 0.649 108 R CB -1.961 27.656 30.300 -1.138 0.000 1.229 108 R HN -0.043 nan 8.270 nan 0.000 0.440 109 V N 1.881 121.503 119.914 -0.486 0.000 2.588 109 V HA 0.640 4.756 4.120 -0.006 0.000 0.304 109 V C -0.072 176.158 176.094 0.227 0.000 1.042 109 V CA -0.812 61.426 62.300 -0.104 0.000 0.877 109 V CB 2.255 33.826 31.823 -0.419 0.000 0.996 109 V HN 0.327 nan 8.190 nan 0.000 0.425 110 L N 3.442 124.881 121.223 0.361 0.000 2.408 110 L HA 0.866 5.203 4.340 -0.006 0.000 0.268 110 L C -0.501 176.586 176.870 0.362 0.000 0.986 110 L CA 0.045 55.099 54.840 0.358 0.000 0.820 110 L CB 2.285 44.544 42.059 0.334 0.000 1.303 110 L HN 0.720 nan 8.230 nan 0.000 0.411 111 S N 3.834 119.754 115.700 0.367 0.000 2.538 111 S HA 0.790 5.257 4.470 -0.006 0.000 0.288 111 S C -0.990 173.832 174.600 0.369 0.000 1.108 111 S CA -0.513 57.880 58.200 0.320 0.000 0.971 111 S CB 1.069 64.433 63.200 0.273 0.000 1.041 111 S HN 0.538 nan 8.310 nan 0.000 0.483 112 F N 2.832 122.914 119.950 0.221 0.000 2.650 112 F HA 0.892 5.415 4.527 -0.006 0.000 0.320 112 F C -0.746 175.184 175.800 0.217 0.000 1.091 112 F CA -1.185 56.955 58.000 0.233 0.000 0.962 112 F CB 1.260 40.484 39.000 0.373 0.000 1.363 112 F HN 0.755 nan 8.300 nan 0.000 0.482 113 R N 0.960 121.666 120.500 0.344 0.000 2.740 113 R HA 0.732 5.068 4.340 -0.006 0.000 0.273 113 R C -2.190 174.336 176.300 0.377 0.000 0.998 113 R CA -1.080 55.139 56.100 0.197 0.000 0.900 113 R CB 1.692 32.058 30.300 0.111 0.000 1.223 113 R HN 0.612 nan 8.270 nan 0.000 0.466 114 V N 2.801 122.912 119.914 0.328 0.000 2.572 114 V HA 0.027 4.144 4.120 -0.006 0.000 0.291 114 V C 0.950 177.163 176.094 0.198 0.000 1.039 114 V CA -0.055 62.420 62.300 0.291 0.000 1.055 114 V CB 1.378 33.367 31.823 0.275 0.000 0.969 114 V HN 0.726 nan 8.190 nan 0.000 0.482 115 V N 3.812 123.830 119.914 0.173 0.000 2.788 115 V HA 0.445 4.561 4.120 -0.006 0.000 0.241 115 V C 1.023 177.176 176.094 0.098 0.000 1.083 115 V CA 1.397 63.773 62.300 0.126 0.000 1.103 115 V CB 0.480 32.375 31.823 0.120 0.000 0.800 115 V HN 0.962 nan 8.190 nan 0.000 0.476 116 G N -2.623 106.236 108.800 0.097 0.000 2.721 116 G HA2 0.504 4.461 3.960 -0.006 0.000 0.296 116 G HA3 0.504 4.461 3.960 -0.006 0.000 0.296 116 G C 0.616 175.559 174.900 0.071 0.000 1.383 116 G CA 0.115 45.257 45.100 0.070 0.000 0.788 116 G HN 0.797 nan 8.290 nan 0.000 0.500 117 G N -0.865 107.959 108.800 0.040 0.000 2.322 117 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.264 117 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.264 117 G C 0.556 175.504 174.900 0.081 0.000 0.992 117 G CA 1.467 46.590 45.100 0.039 0.000 0.624 117 G HN 0.967 nan 8.290 nan 0.000 0.543 118 E N 0.517 120.785 120.200 0.112 0.000 2.418 118 E HA 0.469 4.816 4.350 -0.006 0.000 0.261 118 E C 1.196 177.885 176.600 0.148 0.000 1.070 118 E CA 0.209 56.728 56.400 0.199 0.000 0.931 118 E CB 0.351 30.137 29.700 0.143 0.000 0.954 118 E HN 0.554 nan 8.360 nan 0.000 0.439 119 H N 1.989 121.072 119.070 0.021 0.000 4.129 119 H HA 0.386 4.938 4.556 -0.007 0.000 0.183 119 H C 1.496 176.832 175.328 0.014 0.000 1.373 119 H CA 0.317 56.372 56.048 0.012 0.000 1.568 119 H CB -0.164 29.596 29.762 -0.003 0.000 1.594 119 H HN 0.360 nan 8.280 nan 0.000 0.439 120 R N 0.208 120.805 120.500 0.162 0.000 2.066 120 R HA 0.070 4.406 4.340 -0.006 0.000 0.232 120 R C 0.123 176.466 176.300 0.072 0.000 1.131 120 R CA 0.715 56.860 56.100 0.075 0.000 0.955 120 R CB -0.337 29.976 30.300 0.022 0.000 0.851 120 R HN 0.146 nan 8.270 nan 0.000 0.432 121 L N 2.653 123.930 121.223 0.089 0.000 2.312 121 L HA 0.179 4.515 4.340 -0.006 0.000 0.287 121 L C -0.165 176.785 176.870 0.133 0.000 1.091 121 L CA -0.044 54.865 54.840 0.114 0.000 0.846 121 L CB 0.715 42.854 42.059 0.134 0.000 1.219 121 L HN 0.020 nan 8.230 nan 0.000 0.439 122 K N 2.250 122.723 120.400 0.121 0.000 2.139 122 K HA 0.358 4.675 4.320 -0.006 0.000 0.243 122 K C 0.252 176.934 176.600 0.135 0.000 0.983 122 K CA -0.971 55.387 56.287 0.118 0.000 0.890 122 K CB 1.016 33.564 32.500 0.079 0.000 1.090 122 K HN 0.322 nan 8.250 nan 0.000 0.445 123 N N 0.552 119.330 118.700 0.129 0.000 2.735 123 N HA -0.251 4.486 4.740 -0.006 0.000 0.248 123 N C -1.204 174.385 175.510 0.132 0.000 1.083 123 N CA 0.616 53.734 53.050 0.114 0.000 0.703 123 N CB -1.776 36.756 38.487 0.074 0.000 1.005 123 N HN 0.495 nan 8.380 nan 0.000 0.550 124 Y N 1.110 121.449 120.300 0.065 0.000 2.526 124 Y HA 0.227 4.773 4.550 -0.007 0.000 0.330 124 Y C 0.503 176.403 175.900 -0.001 0.000 1.156 124 Y CA 0.441 58.571 58.100 0.050 0.000 1.419 124 Y CB 0.504 38.994 38.460 0.050 0.000 1.250 124 Y HN 0.015 nan 8.280 nan 0.000 0.540 125 K N 3.945 124.011 120.400 -0.557 0.000 2.502 125 K HA 0.621 4.937 4.320 -0.006 0.000 0.257 125 K C -1.369 174.842 176.600 -0.650 0.000 0.938 125 K CA -1.008 54.998 56.287 -0.467 0.000 0.819 125 K CB 2.105 34.483 32.500 -0.205 0.000 1.333 125 K HN 0.630 nan 8.250 nan 0.000 0.434 126 S N -0.435 114.934 115.700 -0.553 0.000 2.579 126 S HA 0.672 5.139 4.470 -0.006 0.000 0.272 126 S C -1.197 173.370 174.600 -0.056 0.000 1.141 126 S CA -0.766 57.273 58.200 -0.268 0.000 0.843 126 S CB 1.673 64.783 63.200 -0.150 0.000 1.122 126 S HN 0.210 nan 8.310 nan 0.000 0.468 127 V N 1.721 121.706 119.914 0.119 0.000 2.531 127 V HA 0.678 4.794 4.120 -0.006 0.000 0.301 127 V C -0.478 175.829 176.094 0.355 0.000 1.034 127 V CA -0.419 61.998 62.300 0.194 0.000 0.865 127 V CB 1.806 33.676 31.823 0.078 0.000 0.995 127 V HN 1.050 nan 8.190 nan 0.000 0.424 128 T N 3.310 118.072 114.554 0.347 0.000 2.812 128 T HA 0.610 4.957 4.350 -0.006 0.000 0.282 128 T C -0.158 174.730 174.700 0.313 0.000 0.990 128 T CA -0.525 61.800 62.100 0.374 0.000 0.960 128 T CB 1.528 70.608 68.868 0.353 0.000 0.948 128 T HN 0.868 nan 8.240 nan 0.000 0.438 129 S N 1.231 117.122 115.700 0.318 0.000 2.536 129 S HA 0.823 5.289 4.470 -0.006 0.000 0.298 129 S C -0.366 174.326 174.600 0.153 0.000 1.083 129 S CA -0.899 57.410 58.200 0.182 0.000 0.995 129 S CB 1.596 64.919 63.200 0.205 0.000 1.058 129 S HN 0.848 nan 8.310 nan 0.000 0.488 130 V N 0.295 120.246 119.914 0.062 0.000 2.444 130 V HA 0.770 4.886 4.120 -0.006 0.000 0.294 130 V C -1.432 174.638 176.094 -0.041 0.000 1.022 130 V CA -0.784 61.547 62.300 0.053 0.000 0.850 130 V CB 0.739 32.628 31.823 0.110 0.000 0.992 130 V HN 0.931 nan 8.190 nan 0.000 0.426 131 N N 3.187 121.876 118.700 -0.018 0.000 2.346 131 N HA 0.499 5.235 4.740 -0.006 0.000 0.289 131 N C -1.101 174.251 175.510 -0.263 0.000 1.027 131 N CA -0.618 52.349 53.050 -0.139 0.000 0.864 131 N CB 2.474 40.960 38.487 -0.003 0.000 1.370 131 N HN 0.911 nan 8.380 nan 0.000 0.481 132 E N 1.716 121.645 120.200 -0.451 0.000 2.231 132 E HA 0.490 4.837 4.350 -0.006 0.000 0.277 132 E C -1.199 174.885 176.600 -0.859 0.000 0.999 132 E CA -0.377 55.752 56.400 -0.452 0.000 0.827 132 E CB 0.831 30.365 29.700 -0.278 0.000 1.101 132 E HN 0.346 nan 8.360 nan 0.000 0.393 133 F N 2.004 121.678 119.950 -0.462 0.000 2.650 133 F HA 0.498 5.021 4.527 -0.006 0.000 0.320 133 F C -0.708 174.856 175.800 -0.393 0.000 1.091 133 F CA -0.878 56.818 58.000 -0.507 0.000 0.962 133 F CB 1.403 39.892 39.000 -0.851 0.000 1.363 133 F HN 0.288 nan 8.300 nan 0.000 0.482 134 L N 2.003 123.266 121.223 0.067 0.000 2.385 134 L HA 0.516 4.853 4.340 -0.006 0.000 0.273 134 L C -1.097 175.912 176.870 0.231 0.000 0.990 134 L CA -0.733 54.181 54.840 0.123 0.000 0.821 134 L CB 1.475 43.574 42.059 0.066 0.000 1.279 134 L HN 0.564 nan 8.230 nan 0.000 0.412 135 N N 2.933 121.795 118.700 0.269 0.000 2.422 135 N HA 0.112 4.849 4.740 -0.006 0.000 0.264 135 N C 0.321 175.906 175.510 0.126 0.000 1.063 135 N CA -0.065 53.114 53.050 0.215 0.000 0.959 135 N CB 1.880 40.484 38.487 0.195 0.000 1.087 135 N HN 0.674 nan 8.380 nan 0.000 0.483 136 Q N 1.840 121.700 119.800 0.100 0.000 2.046 136 Q HA -0.048 4.288 4.340 -0.006 0.000 0.200 136 Q C 0.879 176.910 176.000 0.052 0.000 0.975 136 Q CA 1.502 57.346 55.803 0.068 0.000 0.836 136 Q CB 0.152 28.925 28.738 0.057 0.000 0.896 136 Q HN 0.639 nan 8.270 nan 0.000 0.428 137 D N -0.610 119.819 120.400 0.049 0.000 2.077 137 D HA -0.107 4.530 4.640 -0.006 0.000 0.196 137 D C 1.849 178.168 176.300 0.032 0.000 0.986 137 D CA 1.454 55.474 54.000 0.033 0.000 0.829 137 D CB -0.408 40.407 40.800 0.025 0.000 0.983 137 D HN 0.140 nan 8.370 nan 0.000 0.453 138 S N -0.738 114.985 115.700 0.039 0.000 2.423 138 S HA -0.000 4.466 4.470 -0.006 0.000 0.231 138 S C 1.692 176.320 174.600 0.047 0.000 1.014 138 S CA 1.683 59.904 58.200 0.035 0.000 0.965 138 S CB -0.347 62.873 63.200 0.034 0.000 0.785 138 S HN 0.471 nan 8.310 nan 0.000 0.495 139 G N 0.766 109.603 108.800 0.061 0.000 2.189 139 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.267 139 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.267 139 G C 0.020 174.965 174.900 0.075 0.000 0.975 139 G CA 0.703 45.839 45.100 0.060 0.000 0.644 139 G HN 0.505 nan 8.290 nan 0.000 0.537 140 K N 0.188 120.647 120.400 0.099 0.000 2.098 140 K HA 0.655 4.971 4.320 -0.006 0.000 0.258 140 K C 0.435 177.147 176.600 0.187 0.000 0.973 140 K CA -0.731 55.629 56.287 0.122 0.000 0.898 140 K CB 2.160 34.730 32.500 0.117 0.000 1.057 140 K HN 0.063 nan 8.250 nan 0.000 0.447 141 V N 2.847 122.860 119.914 0.165 0.000 2.686 141 V HA 0.339 4.455 4.120 -0.006 0.000 0.295 141 V C -0.520 175.739 176.094 0.275 0.000 1.057 141 V CA -0.276 62.117 62.300 0.156 0.000 1.012 141 V CB 0.442 32.306 31.823 0.069 0.000 1.006 141 V HN 0.800 nan 8.190 nan 0.000 0.477 142 Y N 0.817 121.200 120.300 0.139 0.000 2.655 142 Y HA 0.799 5.346 4.550 -0.006 0.000 0.336 142 Y C -0.622 175.358 175.900 0.133 0.000 1.154 142 Y CA -1.054 57.118 58.100 0.120 0.000 1.055 142 Y CB 1.712 40.234 38.460 0.104 0.000 1.295 142 Y HN 0.394 nan 8.280 nan 0.000 0.465 143 T N 1.782 116.460 114.554 0.207 0.000 2.863 143 T HA 0.606 4.952 4.350 -0.006 0.000 0.285 143 T C -1.404 173.441 174.700 0.242 0.000 1.009 143 T CA -0.691 61.490 62.100 0.136 0.000 0.989 143 T CB 1.724 70.641 68.868 0.081 0.000 1.004 143 T HN 0.585 nan 8.240 nan 0.000 0.455 144 V N 3.499 123.573 119.914 0.266 0.000 2.357 144 V HA 0.426 4.542 4.120 -0.006 0.000 0.284 144 V C -0.202 175.991 176.094 0.166 0.000 1.018 144 V CA -0.698 61.740 62.300 0.230 0.000 0.841 144 V CB 1.585 33.580 31.823 0.286 0.000 0.991 144 V HN 0.705 nan 8.190 nan 0.000 0.437 145 V N 6.885 126.872 119.914 0.121 0.000 2.427 145 V HA 0.487 4.603 4.120 -0.006 0.000 0.286 145 V C -0.093 176.058 176.094 0.097 0.000 1.034 145 V CA -0.457 61.910 62.300 0.112 0.000 0.893 145 V CB 1.550 33.431 31.823 0.096 0.000 0.982 145 V HN 0.616 nan 8.190 nan 0.000 0.452 146 L N 4.459 125.737 121.223 0.092 0.000 2.322 146 L HA 0.680 5.017 4.340 -0.006 0.000 0.281 146 L C -0.224 176.666 176.870 0.034 0.000 1.014 146 L CA -0.339 54.489 54.840 -0.019 0.000 0.815 146 L CB 1.919 43.865 42.059 -0.189 0.000 1.247 146 L HN 0.675 nan 8.230 nan 0.000 0.421 147 E N 2.224 122.445 120.200 0.036 0.000 2.244 147 E HA 0.405 4.752 4.350 -0.006 0.000 0.260 147 E C -1.237 175.453 176.600 0.151 0.000 0.884 147 E CA -0.436 56.068 56.400 0.173 0.000 0.777 147 E CB 1.709 31.559 29.700 0.250 0.000 1.197 147 E HN 0.628 nan 8.360 nan 0.000 0.416 148 S N 3.190 119.018 115.700 0.213 0.000 2.501 148 S HA 0.680 5.147 4.470 -0.006 0.000 0.301 148 S C -0.744 173.970 174.600 0.189 0.000 1.096 148 S CA -0.712 57.600 58.200 0.187 0.000 1.063 148 S CB 0.744 64.114 63.200 0.283 0.000 1.042 148 S HN 0.518 nan 8.310 nan 0.000 0.494 149 Y N -1.153 119.184 120.300 0.061 0.000 2.634 149 Y HA 0.874 5.421 4.550 -0.007 0.000 0.340 149 Y C -0.434 175.390 175.900 -0.127 0.000 1.058 149 Y CA -1.027 56.982 58.100 -0.151 0.000 1.081 149 Y CB 1.370 39.684 38.460 -0.244 0.000 1.295 149 Y HN 0.724 nan 8.280 nan 0.000 0.487 150 T N 1.385 115.909 114.554 -0.050 0.000 2.912 150 T HA 0.713 5.059 4.350 -0.006 0.000 0.299 150 T C -2.144 172.580 174.700 0.040 0.000 1.052 150 T CA -0.522 61.568 62.100 -0.016 0.000 0.996 150 T CB 1.324 70.171 68.868 -0.036 0.000 1.070 150 T HN 1.038 nan 8.240 nan 0.000 0.465 151 V N 3.366 123.369 119.914 0.150 0.000 3.120 151 V HA 0.483 4.599 4.120 -0.006 0.000 0.303 151 V C -1.421 174.751 176.094 0.129 0.000 1.238 151 V CA -0.881 61.524 62.300 0.175 0.000 1.008 151 V CB 2.480 34.486 31.823 0.305 0.000 1.064 151 V HN 1.018 nan 8.190 nan 0.000 0.434 152 D N 4.187 124.655 120.400 0.113 0.000 2.382 152 D HA 0.318 4.955 4.640 -0.006 0.000 0.245 152 D C 0.042 176.392 176.300 0.084 0.000 1.120 152 D CA 0.043 54.091 54.000 0.080 0.000 0.890 152 D CB 0.910 41.751 40.800 0.068 0.000 1.201 152 D HN 0.297 nan 8.370 nan 0.000 0.433 153 I N 4.119 124.725 120.570 0.061 0.000 2.379 153 I HA 0.133 4.299 4.170 -0.006 0.000 0.290 153 I C -1.811 174.330 176.117 0.041 0.000 1.063 153 I CA -1.929 59.404 61.300 0.054 0.000 1.351 153 I CB 0.040 38.063 38.000 0.038 0.000 1.410 153 I HN 0.045 nan 8.210 nan 0.000 0.505 154 P HA 0.104 nan 4.420 nan 0.000 0.272 154 P C -0.143 177.164 177.300 0.012 0.000 1.230 154 P CA -0.426 62.688 63.100 0.023 0.000 0.788 154 P CB 0.799 32.507 31.700 0.013 0.000 0.949 155 E N 0.369 120.574 120.200 0.008 0.000 2.376 155 E HA 0.242 4.588 4.350 -0.006 0.000 0.266 155 E C 1.462 178.060 176.600 -0.003 0.000 1.009 155 E CA 1.023 57.425 56.400 0.003 0.000 0.902 155 E CB 0.026 29.728 29.700 0.003 0.000 0.972 155 E HN 0.805 nan 8.360 nan 0.000 0.439 156 G N 3.826 112.624 108.800 -0.004 0.000 2.225 156 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.254 156 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.254 156 G C 0.478 175.372 174.900 -0.010 0.000 0.988 156 G CA -0.005 45.090 45.100 -0.009 0.000 0.625 156 G HN 0.511 nan 8.290 nan 0.000 0.527 157 N N 1.400 120.096 118.700 -0.007 0.000 2.509 157 N HA 0.495 5.232 4.740 -0.006 0.000 0.287 157 N C 0.601 176.114 175.510 0.005 0.000 1.121 157 N CA 0.646 53.693 53.050 -0.006 0.000 0.977 157 N CB 1.184 39.668 38.487 -0.006 0.000 1.167 157 N HN 0.504 nan 8.380 nan 0.000 0.476 158 T N -2.196 112.362 114.554 0.007 0.000 2.913 158 T HA 0.126 4.473 4.350 -0.006 0.000 0.287 158 T C 1.138 175.852 174.700 0.024 0.000 1.008 158 T CA -0.598 61.509 62.100 0.013 0.000 1.067 158 T CB 1.864 70.739 68.868 0.011 0.000 0.996 158 T HN 0.499 nan 8.240 nan 0.000 0.513 159 E N 0.575 120.788 120.200 0.022 0.000 2.085 159 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 159 E C 1.574 178.200 176.600 0.042 0.000 0.994 159 E CA 1.455 57.872 56.400 0.029 0.000 0.801 159 E CB 0.013 29.720 29.700 0.011 0.000 0.743 159 E HN 0.780 nan 8.360 nan 0.000 0.453 160 E N 0.970 121.190 120.200 0.033 0.000 2.051 160 E HA -0.179 4.167 4.350 -0.006 0.000 0.192 160 E C 1.788 178.423 176.600 0.059 0.000 0.991 160 E CA 1.550 57.973 56.400 0.040 0.000 0.799 160 E CB -0.210 29.507 29.700 0.028 0.000 0.748 160 E HN 0.278 nan 8.360 nan 0.000 0.449 161 D N -0.475 119.956 120.400 0.051 0.000 2.097 161 D HA -0.092 4.545 4.640 -0.006 0.000 0.197 161 D C 1.884 178.246 176.300 0.104 0.000 0.984 161 D CA 1.571 55.607 54.000 0.060 0.000 0.826 161 D CB -0.553 40.262 40.800 0.024 0.000 0.973 161 D HN 0.147 nan 8.370 nan 0.000 0.460 162 T N 0.580 115.194 114.554 0.100 0.000 2.708 162 T HA -0.174 4.173 4.350 -0.006 0.000 0.266 162 T C 1.863 176.690 174.700 0.211 0.000 1.037 162 T CA 1.446 63.638 62.100 0.154 0.000 1.146 162 T CB -0.094 68.847 68.868 0.122 0.000 0.865 162 T HN 0.148 nan 8.240 nan 0.000 0.435 163 K N 0.654 121.157 120.400 0.172 0.000 2.057 163 K HA 0.011 4.328 4.320 -0.006 0.000 0.207 163 K C 2.383 179.093 176.600 0.183 0.000 1.049 163 K CA 1.186 57.593 56.287 0.201 0.000 0.931 163 K CB -0.193 32.382 32.500 0.125 0.000 0.714 163 K HN 0.275 nan 8.250 nan 0.000 0.440 164 M N -0.248 119.442 119.600 0.149 0.000 2.117 164 M HA -0.139 4.338 4.480 -0.006 0.000 0.262 164 M C 2.039 178.428 176.300 0.149 0.000 1.065 164 M CA 1.435 56.813 55.300 0.130 0.000 1.114 164 M CB -0.336 32.331 32.600 0.110 0.000 1.361 164 M HN 0.199 nan 8.290 nan 0.000 0.408 165 F N 0.881 120.849 119.950 0.030 0.000 2.075 165 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 165 F C 2.053 177.849 175.800 -0.007 0.000 1.113 165 F CA 1.545 59.546 58.000 0.001 0.000 1.218 165 F CB -0.594 38.392 39.000 -0.022 0.000 0.984 165 F HN -0.202 nan 8.300 nan 0.000 0.472 166 V N 0.582 120.405 119.914 -0.153 0.000 2.358 166 V HA -0.269 3.847 4.120 -0.006 0.000 0.246 166 V C 2.082 178.036 176.094 -0.234 0.000 1.047 166 V CA 2.122 64.197 62.300 -0.376 0.000 1.035 166 V CB -0.821 30.765 31.823 -0.394 0.000 0.658 166 V HN 0.259 nan 8.190 nan 0.000 0.452 167 D N 0.067 120.485 120.400 0.030 0.000 2.149 167 D HA -0.140 4.497 4.640 -0.006 0.000 0.198 167 D C 2.303 178.624 176.300 0.034 0.000 0.990 167 D CA 1.842 55.922 54.000 0.135 0.000 0.839 167 D CB -0.327 40.567 40.800 0.157 0.000 0.948 167 D HN 0.402 nan 8.370 nan 0.000 0.460 168 T N -0.001 114.530 114.554 -0.038 0.000 2.737 168 T HA -0.073 4.273 4.350 -0.006 0.000 0.265 168 T C 2.245 176.906 174.700 -0.065 0.000 1.038 168 T CA 0.766 62.844 62.100 -0.036 0.000 1.144 168 T CB -0.323 68.527 68.868 -0.030 0.000 0.866 168 T HN -0.036 nan 8.240 nan 0.000 0.434 169 V N 1.348 121.134 119.914 -0.213 0.000 2.287 169 V HA -0.156 3.960 4.120 -0.006 0.000 0.248 169 V C 2.673 178.756 176.094 -0.017 0.000 1.053 169 V CA 1.420 63.630 62.300 -0.150 0.000 1.027 169 V CB -0.780 30.825 31.823 -0.364 0.000 0.646 169 V HN 0.299 nan 8.190 nan 0.000 0.447 170 V N -0.019 119.878 119.914 -0.028 0.000 2.343 170 V HA -0.253 3.863 4.120 -0.006 0.000 0.247 170 V C 2.485 178.653 176.094 0.123 0.000 1.051 170 V CA 2.268 64.617 62.300 0.083 0.000 1.036 170 V CB -0.658 31.252 31.823 0.145 0.000 0.654 170 V HN 0.541 nan 8.190 nan 0.000 0.451 171 K N 0.545 121.006 120.400 0.102 0.000 2.057 171 K HA -0.130 4.186 4.320 -0.006 0.000 0.207 171 K C 1.908 178.576 176.600 0.113 0.000 1.049 171 K CA 1.713 58.062 56.287 0.104 0.000 0.931 171 K CB -0.610 31.940 32.500 0.083 0.000 0.714 171 K HN 0.402 nan 8.250 nan 0.000 0.440 172 L N 0.681 121.973 121.223 0.115 0.000 2.083 172 L HA -0.207 4.129 4.340 -0.006 0.000 0.209 172 L C 1.939 178.943 176.870 0.224 0.000 1.083 172 L CA 1.266 56.203 54.840 0.162 0.000 0.752 172 L CB -0.595 41.551 42.059 0.145 0.000 0.899 172 L HN 0.268 nan 8.230 nan 0.000 0.433 173 N N 0.058 118.869 118.700 0.184 0.000 2.142 173 N HA -0.124 4.613 4.740 -0.006 0.000 0.186 173 N C 1.918 177.553 175.510 0.207 0.000 1.023 173 N CA 1.149 54.277 53.050 0.130 0.000 0.852 173 N CB -0.291 38.257 38.487 0.100 0.000 0.998 173 N HN 0.286 nan 8.380 nan 0.000 0.424 174 L N 0.899 122.238 121.223 0.195 0.000 2.141 174 L HA -0.132 4.205 4.340 -0.006 0.000 0.209 174 L C 2.260 179.202 176.870 0.120 0.000 1.094 174 L CA 1.000 55.939 54.840 0.165 0.000 0.763 174 L CB -0.353 41.790 42.059 0.140 0.000 0.908 174 L HN 0.227 nan 8.230 nan 0.000 0.437 175 Q N 0.024 119.895 119.800 0.119 0.000 2.079 175 Q HA -0.246 4.090 4.340 -0.006 0.000 0.200 175 Q C 2.232 178.289 176.000 0.095 0.000 0.974 175 Q CA 1.504 57.368 55.803 0.101 0.000 0.840 175 Q CB -0.025 28.777 28.738 0.105 0.000 0.898 175 Q HN 0.356 nan 8.270 nan 0.000 0.430 176 K N 0.668 121.126 120.400 0.096 0.000 2.057 176 K HA -0.181 4.135 4.320 -0.006 0.000 0.207 176 K C 2.056 178.691 176.600 0.059 0.000 1.049 176 K CA 0.778 57.081 56.287 0.026 0.000 0.931 176 K CB -0.111 32.267 32.500 -0.205 0.000 0.714 176 K HN 0.087 nan 8.250 nan 0.000 0.440 177 L N 0.926 122.221 121.223 0.120 0.000 2.043 177 L HA -0.097 4.240 4.340 -0.006 0.000 0.212 177 L C 2.112 178.992 176.870 0.016 0.000 1.075 177 L CA 2.385 57.254 54.840 0.047 0.000 0.752 177 L CB -1.005 41.010 42.059 -0.073 0.000 0.891 177 L HN 0.304 nan 8.230 nan 0.000 0.432 178 G N -1.259 107.564 108.800 0.038 0.000 2.418 178 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.217 178 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.217 178 G C 1.527 176.455 174.900 0.047 0.000 1.158 178 G CA 1.035 46.160 45.100 0.041 0.000 0.771 178 G HN 0.338 nan 8.290 nan 0.000 0.545 179 V N 1.563 121.506 119.914 0.049 0.000 2.295 179 V HA -0.134 3.982 4.120 -0.006 0.000 0.246 179 V C 3.345 179.460 176.094 0.035 0.000 1.049 179 V CA 2.077 64.404 62.300 0.044 0.000 1.024 179 V CB -0.904 30.945 31.823 0.042 0.000 0.648 179 V HN 0.479 nan 8.190 nan 0.000 0.447 180 A N -0.029 122.808 122.820 0.029 0.000 1.908 180 A HA -0.147 4.170 4.320 -0.006 0.000 0.218 180 A C 2.380 179.978 177.584 0.023 0.000 1.181 180 A CA 2.234 54.286 52.037 0.024 0.000 0.627 180 A CB -0.789 18.229 19.000 0.029 0.000 0.818 180 A HN 0.591 nan 8.150 nan 0.000 0.445 181 A N -0.657 122.176 122.820 0.022 0.000 1.968 181 A HA -0.008 4.308 4.320 -0.006 0.000 0.217 181 A C 2.288 179.896 177.584 0.041 0.000 1.169 181 A CA 2.194 54.246 52.037 0.025 0.000 0.638 181 A CB -0.970 18.042 19.000 0.020 0.000 0.812 181 A HN 0.759 nan 8.150 nan 0.000 0.446 182 T N -3.700 110.884 114.554 0.049 0.000 3.065 182 T HA 0.126 4.472 4.350 -0.006 0.000 0.252 182 T C 1.099 175.826 174.700 0.046 0.000 1.099 182 T CA 1.287 63.423 62.100 0.061 0.000 1.063 182 T CB -0.032 68.884 68.868 0.081 0.000 0.948 182 T HN 0.859 nan 8.240 nan 0.000 0.506 183 S N -0.787 114.934 115.700 0.035 0.000 2.822 183 S HA 0.665 5.132 4.470 -0.006 0.000 0.251 183 S C 0.088 174.699 174.600 0.018 0.000 0.946 183 S CA -0.218 57.998 58.200 0.027 0.000 1.377 183 S CB -0.045 63.172 63.200 0.027 0.000 1.230 183 S HN 0.732 nan 8.310 nan 0.000 0.671 184 A N 2.430 125.260 122.820 0.017 0.000 2.356 184 A HA 0.922 5.239 4.320 -0.006 0.000 0.323 184 A C -2.825 174.764 177.584 0.009 0.000 1.119 184 A CA -1.813 50.230 52.037 0.010 0.000 0.790 184 A CB 0.348 19.353 19.000 0.008 0.000 1.273 184 A HN 0.293 nan 8.150 nan 0.000 0.452 185 P HA 0.254 nan 4.420 nan 0.000 0.272 185 P C -0.247 177.056 177.300 0.005 0.000 1.223 185 P CA 0.060 63.159 63.100 -0.001 0.000 0.784 185 P CB 0.353 32.044 31.700 -0.015 0.000 0.923 186 M N 0.783 120.392 119.600 0.015 0.000 2.198 186 M HA 0.102 4.579 4.480 -0.006 0.000 0.315 186 M C 1.209 177.535 176.300 0.043 0.000 1.134 186 M CA -0.149 55.173 55.300 0.036 0.000 1.171 186 M CB -0.009 32.614 32.600 0.039 0.000 1.413 186 M HN 0.429 nan 8.290 nan 0.000 0.467 187 H N 1.443 120.502 119.070 -0.019 0.000 2.871 187 H HA 0.052 4.605 4.556 -0.006 0.000 0.355 187 H C -0.877 174.441 175.328 -0.017 0.000 1.092 187 H CA 0.653 56.688 56.048 -0.021 0.000 1.420 187 H CB 0.574 30.317 29.762 -0.031 0.000 1.400 187 H HN 0.585 nan 8.280 nan 0.000 0.604 188 D N 0.000 120.335 120.400 -0.108 0.000 6.856 188 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 188 D CA 0.000 54.014 54.000 0.023 0.000 0.868 188 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683