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 1e57_1_C DATA FIRST_RESID 10 DATA SEQUENCE KQASIPAPGS ILSQPNTEQS PAIVLPFQFE ATTFGTAETA AQVSLQTADP DATA SEQUENCE ITKLTAPYRH AQIVECKAIL TPTDLAVSNP LTVYLAWVPA NSPATPTQIL DATA SEQUENCE RVYGGQSFVL GGAISAAKTI EVPLNLDSVN RMLKDSVTYT DTPKLLAYSR DATA SEQUENCE APTNPSKIPT ASIQISGRIR LSKPMLIAN 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.641 176.600 0.068 0.000 0.988 10 K CA 0.000 56.319 56.287 0.052 0.000 0.838 10 K CB 0.000 32.516 32.500 0.026 0.000 1.064 11 Q N 1.347 121.210 119.800 0.105 0.000 2.392 11 Q HA 0.626 4.966 4.340 -0.000 0.000 0.262 11 Q C 0.340 176.374 176.000 0.058 0.000 1.003 11 Q CA 0.430 56.287 55.803 0.089 0.000 0.888 11 Q CB 1.047 29.876 28.738 0.151 0.000 1.260 11 Q HN 1.035 nan 8.270 nan 0.000 0.435 12 A N 2.671 125.492 122.820 0.001 0.000 2.302 12 A HA 0.620 4.940 4.320 -0.000 0.000 0.285 12 A C -0.562 177.076 177.584 0.090 0.000 1.105 12 A CA 0.123 52.164 52.037 0.006 0.000 0.816 12 A CB 0.929 19.862 19.000 -0.111 0.000 1.067 12 A HN 0.887 nan 8.150 nan 0.000 0.489 13 S N -0.556 115.257 115.700 0.188 0.000 2.752 13 S HA 0.808 5.278 4.470 -0.000 0.000 0.284 13 S C -0.868 173.869 174.600 0.230 0.000 1.189 13 S CA -0.387 57.959 58.200 0.243 0.000 0.835 13 S CB 0.533 63.817 63.200 0.140 0.000 1.192 13 S HN 1.480 nan 8.310 nan 0.000 0.506 14 I N -2.229 118.421 120.570 0.134 0.000 3.074 14 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 14 I C -2.936 173.198 176.117 0.029 0.000 1.153 14 I CA -2.626 58.702 61.300 0.047 0.000 0.993 14 I CB 0.659 38.637 38.000 -0.037 0.000 1.237 14 I HN 0.466 nan 8.210 nan 0.000 0.443 15 P HA 0.316 nan 4.420 nan 0.000 0.271 15 P C -0.484 176.813 177.300 -0.005 0.000 1.380 15 P CA 0.025 63.125 63.100 0.001 0.000 0.992 15 P CB 0.456 32.153 31.700 -0.004 0.000 1.230 16 A N 5.775 128.595 122.820 0.000 0.000 3.105 16 A HA 0.406 4.726 4.320 -0.000 0.000 0.297 16 A C -2.280 175.298 177.584 -0.010 0.000 0.977 16 A CA -1.322 50.714 52.037 -0.003 0.000 1.020 16 A CB 0.379 19.385 19.000 0.011 0.000 1.098 16 A HN 0.316 nan 8.150 nan 0.000 0.497 17 P HA 0.258 nan 4.420 nan 0.000 0.271 17 P C 0.359 177.630 177.300 -0.047 0.000 1.216 17 P CA 0.565 63.644 63.100 -0.034 0.000 0.771 17 P CB 1.460 33.140 31.700 -0.033 0.000 0.864 18 G N 2.098 110.857 108.800 -0.069 0.000 2.372 18 G HA2 0.318 4.278 3.960 -0.000 0.000 0.283 18 G HA3 0.318 4.278 3.960 -0.000 0.000 0.283 18 G C -0.283 174.527 174.900 -0.150 0.000 1.177 18 G CA -0.337 44.701 45.100 -0.103 0.000 0.842 18 G HN 0.432 nan 8.290 nan 0.000 0.503 19 S N 1.745 117.356 115.700 -0.149 0.000 2.513 19 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 19 S C 0.429 174.868 174.600 -0.269 0.000 1.254 19 S CA -0.514 57.595 58.200 -0.151 0.000 1.053 19 S CB 0.748 63.896 63.200 -0.086 0.000 0.958 19 S HN 0.613 nan 8.310 nan 0.000 0.491 20 I N 0.690 121.107 120.570 -0.255 0.000 2.957 20 I HA 0.553 4.723 4.170 -0.000 0.000 0.310 20 I C -0.185 175.904 176.117 -0.047 0.000 1.063 20 I CA -1.262 59.845 61.300 -0.322 0.000 1.033 20 I CB 0.474 38.247 38.000 -0.379 0.000 1.230 20 I HN 0.453 nan 8.210 nan 0.000 0.447 21 L N 2.013 123.295 121.223 0.100 0.000 2.472 21 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 21 L C 0.845 177.760 176.870 0.076 0.000 1.254 21 L CA 0.299 55.207 54.840 0.112 0.000 0.823 21 L CB 0.007 42.168 42.059 0.171 0.000 1.096 21 L HN 0.700 nan 8.230 nan 0.000 0.521 22 S N -0.924 114.806 115.700 0.049 0.000 2.689 22 S HA 0.437 4.907 4.470 -0.000 0.000 0.306 22 S C -0.865 173.741 174.600 0.010 0.000 1.104 22 S CA -0.902 57.314 58.200 0.026 0.000 0.973 22 S CB 1.836 65.045 63.200 0.014 0.000 1.121 22 S HN 0.392 nan 8.310 nan 0.000 0.523 23 Q N 2.092 121.885 119.800 -0.011 0.000 2.256 23 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 23 Q C -2.248 173.740 176.000 -0.020 0.000 0.936 23 Q CA -1.873 53.910 55.803 -0.033 0.000 0.903 23 Q CB 0.275 28.975 28.738 -0.064 0.000 1.263 23 Q HN 0.471 nan 8.270 nan 0.000 0.440 24 P HA 0.104 nan 4.420 nan 0.000 0.276 24 P C -0.418 176.874 177.300 -0.013 0.000 1.244 24 P CA -0.450 62.643 63.100 -0.011 0.000 0.801 24 P CB 0.868 32.562 31.700 -0.009 0.000 1.006 25 N N 0.731 119.425 118.700 -0.008 0.000 2.605 25 N HA 0.027 4.767 4.740 -0.000 0.000 0.282 25 N C -0.026 175.480 175.510 -0.007 0.000 1.206 25 N CA 0.132 53.177 53.050 -0.007 0.000 1.074 25 N CB 0.218 38.702 38.487 -0.005 0.000 1.434 25 N HN 0.360 nan 8.380 nan 0.000 0.506 26 T N 1.607 116.155 114.554 -0.010 0.000 3.393 26 T HA 0.104 4.454 4.350 -0.000 0.000 0.231 26 T C -0.852 173.844 174.700 -0.007 0.000 0.983 26 T CA -0.009 62.086 62.100 -0.008 0.000 1.272 26 T CB 0.488 69.351 68.868 -0.009 0.000 1.214 26 T HN 0.727 nan 8.240 nan 0.000 0.368 27 E N 0.427 120.620 120.200 -0.010 0.000 2.949 27 E HA 0.267 4.617 4.350 -0.000 0.000 0.300 27 E C -2.173 174.421 176.600 -0.011 0.000 1.190 27 E CA -0.760 55.635 56.400 -0.008 0.000 0.949 27 E CB 0.076 29.774 29.700 -0.002 0.000 1.099 27 E HN 0.070 nan 8.360 nan 0.000 0.467 28 Q N 0.801 120.595 119.800 -0.010 0.000 2.297 28 Q HA 0.606 4.946 4.340 -0.000 0.000 0.268 28 Q C -0.882 175.125 176.000 0.012 0.000 1.045 28 Q CA -0.755 55.041 55.803 -0.010 0.000 0.861 28 Q CB 2.074 30.792 28.738 -0.033 0.000 1.344 28 Q HN 0.614 nan 8.270 nan 0.000 0.452 29 S N 0.801 116.518 115.700 0.028 0.000 2.455 29 S HA 0.419 4.889 4.470 -0.000 0.000 0.278 29 S C -2.211 172.422 174.600 0.055 0.000 1.216 29 S CA -1.195 57.032 58.200 0.045 0.000 1.055 29 S CB -0.155 63.083 63.200 0.064 0.000 0.939 29 S HN 0.310 nan 8.310 nan 0.000 0.494 30 P HA 0.190 nan 4.420 nan 0.000 0.266 30 P C -0.026 177.305 177.300 0.052 0.000 1.180 30 P CA 0.126 63.252 63.100 0.042 0.000 0.765 30 P CB 0.259 31.978 31.700 0.033 0.000 0.806 31 A N 2.444 125.286 122.820 0.037 0.000 2.580 31 A HA 0.565 4.885 4.320 -0.000 0.000 0.275 31 A C 0.815 178.392 177.584 -0.011 0.000 1.321 31 A CA -0.272 51.771 52.037 0.010 0.000 0.924 31 A CB 0.204 19.201 19.000 -0.005 0.000 1.512 31 A HN 0.572 nan 8.150 nan 0.000 0.492 32 I N -3.552 116.983 120.570 -0.058 0.000 4.471 32 I HA 0.268 4.438 4.170 -0.000 0.000 0.326 32 I C 0.153 176.249 176.117 -0.035 0.000 1.300 32 I CA -0.233 61.043 61.300 -0.040 0.000 1.237 32 I CB -0.701 37.272 38.000 -0.046 0.000 1.195 32 I HN 0.506 nan 8.210 nan 0.000 0.427 33 V N 3.420 123.305 119.914 -0.049 0.000 5.406 33 V HA -0.226 3.894 4.120 -0.000 0.000 0.323 33 V C -0.234 175.855 176.094 -0.008 0.000 0.668 33 V CA 0.778 63.064 62.300 -0.022 0.000 1.227 33 V CB -1.815 30.001 31.823 -0.011 0.000 1.455 33 V HN 0.570 nan 8.190 nan 0.000 0.456 34 L N 7.934 129.158 121.223 0.000 0.000 2.334 34 L HA 0.998 5.338 4.340 -0.000 0.000 0.275 34 L C -1.886 175.042 176.870 0.096 0.000 1.036 34 L CA -1.587 53.274 54.840 0.036 0.000 0.807 34 L CB 1.969 44.042 42.059 0.024 0.000 1.231 34 L HN 0.327 nan 8.230 nan 0.000 0.438 35 P HA 0.557 nan 4.420 nan 0.000 0.288 35 P C -1.705 175.708 177.300 0.188 0.000 1.300 35 P CA -0.377 62.759 63.100 0.061 0.000 0.910 35 P CB 2.294 33.976 31.700 -0.030 0.000 1.256 36 F N -2.831 117.156 119.950 0.062 0.000 2.831 36 F HA 0.744 5.271 4.527 -0.000 0.000 0.318 36 F C -1.676 174.195 175.800 0.119 0.000 1.174 36 F CA -0.985 57.079 58.000 0.106 0.000 0.918 36 F CB 1.595 40.683 39.000 0.147 0.000 1.364 36 F HN 0.439 nan 8.300 nan 0.000 0.475 37 Q N 1.577 121.642 119.800 0.443 0.000 2.774 37 Q HA 0.471 4.811 4.340 -0.000 0.000 0.232 37 Q C -2.391 173.826 176.000 0.362 0.000 0.985 37 Q CA -0.581 55.367 55.803 0.241 0.000 1.058 37 Q CB 2.314 31.072 28.738 0.034 0.000 1.789 37 Q HN 1.026 nan 8.270 nan 0.000 0.487 38 F N -0.252 119.812 119.950 0.190 0.000 2.686 38 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 38 F C -1.012 174.843 175.800 0.092 0.000 1.128 38 F CA -1.106 56.970 58.000 0.126 0.000 0.946 38 F CB 1.287 40.361 39.000 0.122 0.000 1.336 38 F HN 0.379 nan 8.300 nan 0.000 0.457 39 E N 1.053 121.416 120.200 0.273 0.000 2.257 39 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 39 E C 0.183 176.930 176.600 0.244 0.000 1.049 39 E CA 0.196 56.684 56.400 0.147 0.000 0.876 39 E CB 1.550 31.318 29.700 0.113 0.000 1.035 39 E HN 0.797 nan 8.360 nan 0.000 0.419 40 A N 3.586 126.459 122.820 0.088 0.000 1.909 40 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 40 A C 1.030 178.628 177.584 0.024 0.000 1.247 40 A CA 0.763 52.878 52.037 0.131 0.000 0.660 40 A CB 0.705 19.726 19.000 0.035 0.000 0.910 40 A HN 0.554 nan 8.150 nan 0.000 0.465 41 T N -1.383 113.122 114.554 -0.081 0.000 2.792 41 T HA 0.529 4.879 4.350 -0.000 0.000 0.303 41 T C -1.184 173.311 174.700 -0.342 0.000 1.310 41 T CA 0.213 62.182 62.100 -0.218 0.000 1.007 41 T CB 1.501 70.180 68.868 -0.314 0.000 1.335 41 T HN 0.630 nan 8.240 nan 0.000 0.504 42 T N 0.722 115.018 114.554 -0.430 0.000 2.856 42 T HA 0.815 5.165 4.350 -0.000 0.000 0.283 42 T C -1.239 173.126 174.700 -0.559 0.000 1.008 42 T CA -0.578 61.301 62.100 -0.369 0.000 0.997 42 T CB 0.934 69.707 68.868 -0.159 0.000 0.992 42 T HN 0.323 nan 8.240 nan 0.000 0.454 43 F N 0.432 120.372 119.950 -0.018 0.000 2.532 43 F HA 0.745 5.272 4.527 -0.000 0.000 0.321 43 F C 1.269 177.048 175.800 -0.034 0.000 1.089 43 F CA -0.042 57.936 58.000 -0.036 0.000 0.926 43 F CB 2.102 41.072 39.000 -0.050 0.000 1.168 43 F HN 1.030 nan 8.300 nan 0.000 0.459 44 G N 0.865 109.779 108.800 0.189 0.000 2.253 44 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 44 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 44 G C 1.013 175.940 174.900 0.046 0.000 0.997 44 G CA 0.315 45.466 45.100 0.084 0.000 0.640 44 G HN 0.631 nan 8.290 nan 0.000 0.496 45 T N 0.512 115.089 114.554 0.038 0.000 2.770 45 T HA 0.542 4.892 4.350 -0.000 0.000 0.258 45 T C 1.167 175.879 174.700 0.020 0.000 1.039 45 T CA 2.568 64.678 62.100 0.017 0.000 1.143 45 T CB -0.092 68.777 68.868 0.002 0.000 0.866 45 T HN 1.827 nan 8.240 nan 0.000 0.428 46 A N 0.259 123.097 122.820 0.029 0.000 2.438 46 A HA 0.511 4.831 4.320 -0.000 0.000 0.301 46 A C -1.148 176.470 177.584 0.057 0.000 1.101 46 A CA -0.767 51.290 52.037 0.032 0.000 0.621 46 A CB 0.164 19.178 19.000 0.024 0.000 1.350 46 A HN 0.217 nan 8.150 nan 0.000 0.496 47 E N 1.120 121.361 120.200 0.068 0.000 2.757 47 E HA 0.172 4.522 4.350 -0.000 0.000 0.238 47 E C -0.220 176.476 176.600 0.160 0.000 1.057 47 E CA 0.943 57.426 56.400 0.137 0.000 0.952 47 E CB -0.056 29.733 29.700 0.147 0.000 0.934 47 E HN 0.590 nan 8.360 nan 0.000 0.518 48 T N 2.160 116.844 114.554 0.215 0.000 2.874 48 T HA 0.592 4.942 4.350 -0.000 0.000 0.321 48 T C -0.242 174.650 174.700 0.320 0.000 1.075 48 T CA -0.813 61.391 62.100 0.174 0.000 0.966 48 T CB 1.616 70.507 68.868 0.037 0.000 1.001 48 T HN 0.360 nan 8.240 nan 0.000 0.476 49 A N 2.953 125.889 122.820 0.193 0.000 2.654 49 A HA 0.782 5.102 4.320 -0.000 0.000 0.345 49 A C 0.517 178.135 177.584 0.057 0.000 1.368 49 A CA -0.880 51.234 52.037 0.128 0.000 0.895 49 A CB -0.372 18.595 19.000 -0.054 0.000 1.143 49 A HN 1.193 nan 8.150 nan 0.000 0.490 50 A N 1.724 124.586 122.820 0.070 0.000 2.301 50 A HA 0.685 5.005 4.320 -0.000 0.000 0.312 50 A C -0.052 177.547 177.584 0.025 0.000 1.182 50 A CA -0.427 51.623 52.037 0.021 0.000 0.826 50 A CB 0.678 19.666 19.000 -0.021 0.000 1.134 50 A HN 0.758 nan 8.150 nan 0.000 0.501 51 Q N 1.296 121.107 119.800 0.018 0.000 2.337 51 Q HA 0.618 4.958 4.340 -0.000 0.000 0.270 51 Q C -2.087 173.935 176.000 0.037 0.000 1.043 51 Q CA -0.463 55.354 55.803 0.024 0.000 0.794 51 Q CB 2.190 30.941 28.738 0.022 0.000 1.281 51 Q HN 0.651 nan 8.270 nan 0.000 0.446 52 V N 2.848 122.794 119.914 0.053 0.000 2.655 52 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 52 V C -1.313 174.862 176.094 0.135 0.000 1.082 52 V CA -0.252 62.102 62.300 0.091 0.000 0.899 52 V CB 2.204 34.099 31.823 0.119 0.000 1.014 52 V HN 0.773 nan 8.190 nan 0.000 0.429 53 S N 6.591 122.365 115.700 0.123 0.000 2.475 53 S HA 0.484 4.954 4.470 -0.000 0.000 0.298 53 S C 0.910 175.592 174.600 0.137 0.000 1.119 53 S CA -0.829 57.457 58.200 0.144 0.000 1.085 53 S CB 1.400 64.659 63.200 0.099 0.000 1.028 53 S HN 0.652 nan 8.310 nan 0.000 0.489 54 L N 4.442 125.769 121.223 0.174 0.000 1.989 54 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 54 L C 3.281 180.166 176.870 0.026 0.000 1.071 54 L CA 2.624 57.537 54.840 0.121 0.000 0.749 54 L CB -2.203 39.934 42.059 0.131 0.000 0.890 54 L HN 0.982 nan 8.230 nan 0.000 0.431 55 Q N -0.314 119.506 119.800 0.033 0.000 2.421 55 Q HA -0.244 4.096 4.340 -0.000 0.000 0.215 55 Q C 1.640 177.627 176.000 -0.022 0.000 0.994 55 Q CA 2.094 57.898 55.803 0.002 0.000 0.909 55 Q CB -1.457 27.293 28.738 0.020 0.000 0.920 55 Q HN 0.682 nan 8.270 nan 0.000 0.451 56 T N -5.223 109.319 114.554 -0.020 0.000 3.571 56 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 56 T C 0.009 174.667 174.700 -0.071 0.000 0.994 56 T CA 0.359 62.435 62.100 -0.040 0.000 0.996 56 T CB 0.230 69.087 68.868 -0.018 0.000 1.185 56 T HN 0.825 nan 8.240 nan 0.000 0.482 57 A N 0.883 123.628 122.820 -0.125 0.000 2.280 57 A HA 0.567 4.887 4.320 -0.000 0.000 0.320 57 A C 0.812 178.221 177.584 -0.292 0.000 1.366 57 A CA -0.491 51.407 52.037 -0.231 0.000 0.938 57 A CB -0.015 18.769 19.000 -0.360 0.000 1.157 57 A HN 0.438 nan 8.150 nan 0.000 0.536 58 D N 3.065 123.337 120.400 -0.213 0.000 2.412 58 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 58 D C -0.929 175.230 176.300 -0.234 0.000 1.019 58 D CA 2.905 56.798 54.000 -0.178 0.000 0.866 58 D CB -1.254 39.467 40.800 -0.133 0.000 0.966 58 D HN 0.452 nan 8.370 nan 0.000 0.459 59 P HA -0.216 nan 4.420 nan 0.000 0.221 59 P C 1.741 178.859 177.300 -0.302 0.000 1.160 59 P CA 1.595 64.481 63.100 -0.357 0.000 0.933 59 P CB -0.291 30.991 31.700 -0.697 0.000 0.793 60 I N -5.139 115.181 120.570 -0.416 0.000 2.617 60 I HA -0.090 4.080 4.170 -0.000 0.000 0.256 60 I C 1.698 177.689 176.117 -0.209 0.000 1.167 60 I CA 1.478 62.564 61.300 -0.356 0.000 1.469 60 I CB -1.444 36.265 38.000 -0.485 0.000 1.098 60 I HN -0.128 nan 8.210 nan 0.000 0.436 61 T N 1.752 116.200 114.554 -0.177 0.000 2.708 61 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 61 T C 1.746 176.408 174.700 -0.063 0.000 1.037 61 T CA 1.690 63.727 62.100 -0.104 0.000 1.146 61 T CB -0.250 68.562 68.868 -0.093 0.000 0.865 61 T HN 0.400 nan 8.240 nan 0.000 0.435 62 K N 0.674 121.033 120.400 -0.068 0.000 2.442 62 K HA -0.013 4.307 4.320 -0.000 0.000 0.200 62 K C 1.398 178.000 176.600 0.004 0.000 1.045 62 K CA 0.771 57.040 56.287 -0.030 0.000 0.937 62 K CB -0.175 32.306 32.500 -0.031 0.000 0.757 62 K HN 0.377 nan 8.250 nan 0.000 0.474 63 L N -0.520 120.698 121.223 -0.009 0.000 2.766 63 L HA 0.045 4.385 4.340 -0.000 0.000 0.242 63 L C 1.934 178.843 176.870 0.064 0.000 1.136 63 L CA 0.223 55.083 54.840 0.033 0.000 0.933 63 L CB 0.332 42.388 42.059 -0.004 0.000 1.241 63 L HN 0.211 nan 8.230 nan 0.000 0.522 64 T N -4.180 110.400 114.554 0.043 0.000 3.056 64 T HA 0.175 4.525 4.350 -0.000 0.000 0.241 64 T C 2.000 176.768 174.700 0.113 0.000 1.006 64 T CA 0.630 62.772 62.100 0.071 0.000 1.115 64 T CB 0.105 68.969 68.868 -0.006 0.000 0.939 64 T HN 0.061 nan 8.240 nan 0.000 0.462 65 A N 3.736 126.586 122.820 0.049 0.000 1.909 65 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 65 A C 0.734 178.320 177.584 0.003 0.000 1.223 65 A CA 2.155 54.203 52.037 0.018 0.000 0.658 65 A CB -1.967 17.030 19.000 -0.004 0.000 0.831 65 A HN 0.642 nan 8.150 nan 0.000 0.462 66 P HA -0.043 nan 4.420 nan 0.000 0.225 66 P C -0.152 176.868 177.300 -0.467 0.000 1.148 66 P CA 1.012 63.979 63.100 -0.221 0.000 0.779 66 P CB -0.067 31.486 31.700 -0.245 0.000 0.780 67 Y N -1.554 118.747 120.300 0.001 0.000 2.730 67 Y HA 0.533 5.083 4.550 -0.000 0.000 0.325 67 Y C 2.120 178.029 175.900 0.015 0.000 1.132 67 Y CA -0.968 57.141 58.100 0.014 0.000 1.206 67 Y CB 0.665 39.139 38.460 0.023 0.000 1.390 67 Y HN -0.444 nan 8.280 nan 0.000 0.555 68 R N -1.160 119.470 120.500 0.215 0.000 2.350 68 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 68 R C -0.549 175.852 176.300 0.168 0.000 0.876 68 R CA 0.140 56.322 56.100 0.136 0.000 1.062 68 R CB 0.293 30.653 30.300 0.100 0.000 1.263 68 R HN 0.703 nan 8.270 nan 0.000 0.641 69 H N 0.733 119.858 119.070 0.091 0.000 2.741 69 H HA 0.513 5.069 4.556 -0.000 0.000 0.282 69 H C -1.483 173.871 175.328 0.044 0.000 1.122 69 H CA -0.406 55.679 56.048 0.061 0.000 1.293 69 H CB 1.068 30.864 29.762 0.057 0.000 1.415 69 H HN 0.265 nan 8.280 nan 0.000 0.472 70 A N 4.973 127.643 122.820 -0.250 0.000 2.318 70 A HA 0.493 4.813 4.320 -0.000 0.000 0.317 70 A C -0.757 176.663 177.584 -0.274 0.000 1.159 70 A CA -0.754 51.146 52.037 -0.227 0.000 0.799 70 A CB 0.993 19.933 19.000 -0.100 0.000 1.194 70 A HN 0.752 nan 8.150 nan 0.000 0.479 71 Q N 2.541 122.202 119.800 -0.232 0.000 2.347 71 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 71 Q C -1.337 174.627 176.000 -0.061 0.000 1.064 71 Q CA -0.684 55.031 55.803 -0.148 0.000 0.800 71 Q CB 1.827 30.463 28.738 -0.170 0.000 1.304 71 Q HN 0.740 nan 8.270 nan 0.000 0.438 72 I N 4.541 125.097 120.570 -0.023 0.000 2.612 72 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 72 I C -0.159 175.963 176.117 0.009 0.000 1.011 72 I CA 0.319 61.633 61.300 0.023 0.000 1.326 72 I CB 1.644 39.662 38.000 0.029 0.000 1.427 72 I HN 0.798 nan 8.210 nan 0.000 0.537 73 V N 5.266 125.196 119.914 0.026 0.000 3.240 73 V HA 0.275 4.395 4.120 -0.000 0.000 0.218 73 V C 0.235 176.315 176.094 -0.023 0.000 1.190 73 V CA -0.115 62.183 62.300 -0.004 0.000 1.280 73 V CB -0.349 31.472 31.823 -0.003 0.000 1.244 73 V HN 0.761 nan 8.190 nan 0.000 0.512 74 E N -0.234 119.948 120.200 -0.028 0.000 2.220 74 E HA 0.479 4.829 4.350 -0.000 0.000 0.256 74 E C -1.588 174.967 176.600 -0.075 0.000 0.881 74 E CA -0.240 56.125 56.400 -0.058 0.000 0.766 74 E CB 1.701 31.363 29.700 -0.062 0.000 1.187 74 E HN 0.517 nan 8.360 nan 0.000 0.419 75 C N 4.230 123.480 119.300 -0.083 0.000 2.408 75 C HA 0.943 5.403 4.460 -0.000 0.000 0.321 75 C C -0.560 174.394 174.990 -0.060 0.000 1.245 75 C CA -0.117 58.861 59.018 -0.067 0.000 1.523 75 C CB -0.198 27.500 27.740 -0.070 0.000 2.178 75 C HN 0.836 nan 8.230 nan 0.000 0.488 76 K N 3.056 123.472 120.400 0.027 0.000 2.375 76 K HA 0.914 5.234 4.320 -0.000 0.000 0.249 76 K C -0.553 176.191 176.600 0.240 0.000 0.942 76 K CA 0.083 56.438 56.287 0.115 0.000 0.806 76 K CB 1.622 34.144 32.500 0.037 0.000 1.227 76 K HN 1.665 nan 8.250 nan 0.000 0.430 77 A N 2.092 125.124 122.820 0.354 0.000 2.271 77 A HA 0.761 5.081 4.320 -0.000 0.000 0.317 77 A C -0.473 177.184 177.584 0.123 0.000 1.245 77 A CA -0.543 51.653 52.037 0.264 0.000 0.857 77 A CB -0.065 19.068 19.000 0.222 0.000 1.175 77 A HN 0.739 nan 8.150 nan 0.000 0.512 78 I N 2.388 122.992 120.570 0.057 0.000 2.437 78 I HA 0.367 4.537 4.170 -0.000 0.000 0.298 78 I C -0.923 175.222 176.117 0.046 0.000 0.984 78 I CA -0.771 60.550 61.300 0.036 0.000 1.214 78 I CB 1.819 39.824 38.000 0.007 0.000 1.365 78 I HN 0.569 nan 8.210 nan 0.000 0.469 79 L N 6.105 127.360 121.223 0.053 0.000 2.356 79 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 79 L C -0.540 176.361 176.870 0.050 0.000 0.996 79 L CA 0.039 54.927 54.840 0.081 0.000 0.822 79 L CB 1.857 43.991 42.059 0.126 0.000 1.256 79 L HN 0.586 nan 8.230 nan 0.000 0.413 80 T N 6.205 120.796 114.554 0.062 0.000 2.991 80 T HA 0.682 5.032 4.350 -0.000 0.000 0.303 80 T C -2.931 171.799 174.700 0.050 0.000 1.015 80 T CA -1.388 60.736 62.100 0.041 0.000 1.007 80 T CB 1.800 70.686 68.868 0.031 0.000 1.034 80 T HN 0.513 nan 8.240 nan 0.000 0.446 81 P HA 0.488 nan 4.420 nan 0.000 0.282 81 P C -0.564 176.752 177.300 0.026 0.000 1.287 81 P CA -0.210 62.907 63.100 0.028 0.000 0.792 81 P CB 1.005 32.712 31.700 0.011 0.000 1.163 82 T N -4.774 109.794 114.554 0.023 0.000 2.883 82 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 82 T C 0.534 175.241 174.700 0.012 0.000 1.117 82 T CA -0.467 61.645 62.100 0.019 0.000 1.006 82 T CB 0.485 69.368 68.868 0.025 0.000 1.191 82 T HN 0.379 nan 8.240 nan 0.000 0.508 83 D N 0.311 120.717 120.400 0.010 0.000 2.421 83 D HA -0.157 4.483 4.640 -0.000 0.000 0.223 83 D C 1.410 177.713 176.300 0.005 0.000 0.979 83 D CA 0.727 54.730 54.000 0.006 0.000 0.959 83 D CB -0.148 40.655 40.800 0.005 0.000 0.874 83 D HN 0.242 nan 8.370 nan 0.000 0.513 84 L N 0.930 122.157 121.223 0.008 0.000 1.995 84 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 84 L C 2.760 179.630 176.870 0.001 0.000 1.098 84 L CA 1.486 56.330 54.840 0.006 0.000 0.762 84 L CB -1.743 40.322 42.059 0.011 0.000 0.900 84 L HN 0.251 nan 8.230 nan 0.000 0.441 85 A N 0.233 123.053 122.820 0.001 0.000 2.016 85 A HA -0.339 3.981 4.320 -0.000 0.000 0.225 85 A C 2.368 179.947 177.584 -0.007 0.000 1.230 85 A CA 3.159 55.192 52.037 -0.007 0.000 0.678 85 A CB -1.605 17.390 19.000 -0.008 0.000 0.826 85 A HN 0.484 nan 8.150 nan 0.000 0.484 86 V N -1.963 117.948 119.914 -0.004 0.000 2.428 86 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 86 V C 2.533 178.623 176.094 -0.006 0.000 1.080 86 V CA 3.481 65.778 62.300 -0.005 0.000 1.083 86 V CB -0.663 31.158 31.823 -0.003 0.000 0.665 86 V HN 0.520 nan 8.190 nan 0.000 0.461 87 S N -0.084 115.613 115.700 -0.005 0.000 2.566 87 S HA 0.113 4.583 4.470 -0.000 0.000 0.234 87 S C 0.828 175.423 174.600 -0.008 0.000 1.075 87 S CA 0.395 58.592 58.200 -0.006 0.000 0.926 87 S CB 0.155 63.353 63.200 -0.004 0.000 0.811 87 S HN 1.007 nan 8.310 nan 0.000 0.518 88 N N 1.722 120.416 118.700 -0.010 0.000 2.648 88 N HA 0.281 5.021 4.740 -0.000 0.000 0.261 88 N C -3.275 172.223 175.510 -0.020 0.000 1.138 88 N CA -1.273 51.769 53.050 -0.014 0.000 0.804 88 N CB 1.415 39.894 38.487 -0.012 0.000 1.237 88 N HN 0.101 nan 8.380 nan 0.000 0.532 89 P HA 0.246 nan 4.420 nan 0.000 0.291 89 P C -0.057 177.208 177.300 -0.058 0.000 1.287 89 P CA -0.255 62.823 63.100 -0.036 0.000 0.767 89 P CB 0.884 32.565 31.700 -0.032 0.000 1.290 90 L N -6.318 114.855 121.223 -0.083 0.000 3.002 90 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 90 L C -1.489 175.278 176.870 -0.172 0.000 0.997 90 L CA -0.903 53.855 54.840 -0.136 0.000 0.961 90 L CB 1.158 43.122 42.059 -0.159 0.000 1.502 90 L HN 0.196 nan 8.230 nan 0.000 0.408 91 T N 1.493 115.900 114.554 -0.245 0.000 2.918 91 T HA 0.763 5.113 4.350 -0.000 0.000 0.286 91 T C -0.441 173.987 174.700 -0.453 0.000 1.026 91 T CA -0.454 61.491 62.100 -0.258 0.000 1.031 91 T CB 2.224 70.977 68.868 -0.192 0.000 1.046 91 T HN 0.896 nan 8.240 nan 0.000 0.479 92 V N 0.178 119.846 119.914 -0.410 0.000 2.841 92 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 92 V C -1.722 174.222 176.094 -0.249 0.000 1.090 92 V CA -1.063 60.921 62.300 -0.527 0.000 0.930 92 V CB 1.362 32.810 31.823 -0.625 0.000 1.014 92 V HN 0.688 nan 8.190 nan 0.000 0.425 93 Y N 3.837 123.936 120.300 -0.336 0.000 2.545 93 Y HA 0.974 5.524 4.550 0.000 0.000 0.324 93 Y C 0.090 175.852 175.900 -0.230 0.000 1.220 93 Y CA -1.845 56.095 58.100 -0.267 0.000 1.290 93 Y CB 1.719 40.128 38.460 -0.085 0.000 1.355 93 Y HN 0.936 nan 8.280 nan 0.000 0.516 94 L N -0.012 121.195 121.223 -0.027 0.000 3.076 94 L HA 0.672 5.012 4.340 -0.000 0.000 0.240 94 L C -1.959 174.859 176.870 -0.087 0.000 0.982 94 L CA -0.373 54.424 54.840 -0.073 0.000 1.030 94 L CB 1.329 43.328 42.059 -0.100 0.000 1.560 94 L HN 0.856 nan 8.230 nan 0.000 0.432 95 A N 2.479 125.220 122.820 -0.132 0.000 2.601 95 A HA 0.509 4.829 4.320 -0.000 0.000 0.303 95 A C -2.326 175.198 177.584 -0.099 0.000 1.004 95 A CA -0.508 51.483 52.037 -0.077 0.000 0.742 95 A CB 0.041 19.037 19.000 -0.006 0.000 1.250 95 A HN 0.715 nan 8.150 nan 0.000 0.406 96 W N 1.523 122.860 121.300 0.062 0.000 2.316 96 W HA 0.512 5.172 4.660 0.000 0.000 0.311 96 W C 0.427 176.983 176.519 0.062 0.000 1.217 96 W CA 0.371 57.755 57.345 0.065 0.000 1.199 96 W CB 1.858 31.355 29.460 0.063 0.000 1.202 96 W HN 1.110 nan 8.180 nan 0.000 0.528 97 V N 2.451 122.590 119.914 0.376 0.000 3.147 97 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 97 V C -2.958 173.261 176.094 0.208 0.000 1.209 97 V CA -3.333 59.106 62.300 0.231 0.000 1.023 97 V CB 2.030 33.944 31.823 0.150 0.000 1.059 97 V HN 0.252 nan 8.190 nan 0.000 0.435 98 P HA 0.404 nan 4.420 nan 0.000 0.276 98 P C 0.583 177.945 177.300 0.104 0.000 1.235 98 P CA 0.237 63.405 63.100 0.114 0.000 0.772 98 P CB 1.402 33.152 31.700 0.083 0.000 0.871 99 A N 3.190 126.072 122.820 0.103 0.000 2.285 99 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 99 A C 1.275 178.899 177.584 0.067 0.000 1.188 99 A CA 1.526 53.615 52.037 0.087 0.000 0.707 99 A CB -1.079 17.971 19.000 0.084 0.000 0.771 99 A HN 0.494 nan 8.150 nan 0.000 0.488 100 N N -0.451 118.288 118.700 0.064 0.000 2.428 100 N HA 0.032 4.772 4.740 -0.000 0.000 0.181 100 N C 0.894 176.431 175.510 0.045 0.000 1.028 100 N CA 0.756 53.836 53.050 0.050 0.000 0.877 100 N CB -0.621 37.894 38.487 0.048 0.000 1.064 100 N HN 0.257 nan 8.380 nan 0.000 0.434 101 S N 1.805 117.536 115.700 0.051 0.000 2.573 101 S HA 0.018 4.488 4.470 -0.000 0.000 0.297 101 S C -2.005 172.618 174.600 0.038 0.000 1.280 101 S CA -0.801 57.426 58.200 0.046 0.000 1.061 101 S CB 0.408 63.642 63.200 0.056 0.000 0.812 101 S HN 0.043 nan 8.310 nan 0.000 0.500 102 P HA 0.217 nan 4.420 nan 0.000 0.259 102 P C -0.562 176.749 177.300 0.019 0.000 1.480 102 P CA -0.043 63.069 63.100 0.021 0.000 0.842 102 P CB -0.297 31.413 31.700 0.017 0.000 1.513 103 A N 0.335 123.171 122.820 0.027 0.000 2.491 103 A HA 0.284 4.604 4.320 -0.000 0.000 0.261 103 A C 0.444 178.037 177.584 0.014 0.000 1.101 103 A CA 0.624 52.676 52.037 0.025 0.000 0.772 103 A CB -0.311 18.712 19.000 0.038 0.000 1.043 103 A HN 0.089 nan 8.150 nan 0.000 0.501 104 T N 6.212 120.767 114.554 0.001 0.000 2.772 104 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 104 T C -1.882 172.801 174.700 -0.028 0.000 0.994 104 T CA -0.979 61.108 62.100 -0.021 0.000 0.951 104 T CB 1.474 70.320 68.868 -0.037 0.000 0.933 104 T HN 0.405 nan 8.240 nan 0.000 0.447 105 P HA -0.225 nan 4.420 nan 0.000 0.220 105 P C 1.678 178.955 177.300 -0.039 0.000 1.149 105 P CA 1.318 64.415 63.100 -0.005 0.000 0.829 105 P CB -0.117 31.576 31.700 -0.011 0.000 0.772 106 T N -4.945 109.504 114.554 -0.176 0.000 3.118 106 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 106 T C 1.249 175.964 174.700 0.026 0.000 1.139 106 T CA 0.730 62.700 62.100 -0.217 0.000 1.085 106 T CB -0.552 68.162 68.868 -0.256 0.000 0.934 106 T HN 0.282 nan 8.240 nan 0.000 0.518 107 Q N -0.244 119.576 119.800 0.033 0.000 2.159 107 Q HA 0.458 4.798 4.340 -0.000 0.000 0.217 107 Q C 2.389 178.406 176.000 0.029 0.000 0.818 107 Q CA 0.285 56.108 55.803 0.033 0.000 1.008 107 Q CB -0.065 28.679 28.738 0.010 0.000 1.148 107 Q HN 0.612 nan 8.270 nan 0.000 0.491 108 I N 1.334 121.956 120.570 0.086 0.000 2.450 108 I HA -0.222 3.948 4.170 -0.000 0.000 0.260 108 I C 1.865 177.940 176.117 -0.069 0.000 1.145 108 I CA 2.236 63.570 61.300 0.057 0.000 1.413 108 I CB -1.052 37.070 38.000 0.202 0.000 1.090 108 I HN 0.466 nan 8.210 nan 0.000 0.445 109 L N -4.528 116.606 121.223 -0.149 0.000 3.069 109 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 109 L C 1.556 178.359 176.870 -0.113 0.000 1.201 109 L CA -0.074 54.645 54.840 -0.200 0.000 1.015 109 L CB 0.101 41.928 42.059 -0.387 0.000 1.371 109 L HN 0.203 nan 8.230 nan 0.000 0.574 110 R N 0.616 121.083 120.500 -0.055 0.000 2.388 110 R HA 0.348 4.688 4.340 -0.000 0.000 0.247 110 R C -0.331 175.974 176.300 0.007 0.000 0.931 110 R CA 0.107 56.193 56.100 -0.023 0.000 1.082 110 R CB 1.197 31.492 30.300 -0.008 0.000 1.135 110 R HN 0.260 nan 8.270 nan 0.000 0.525 111 V N 0.653 120.573 119.914 0.010 0.000 2.525 111 V HA 0.204 4.324 4.120 -0.000 0.000 0.299 111 V C -0.963 175.182 176.094 0.085 0.000 1.034 111 V CA -1.300 61.035 62.300 0.058 0.000 0.863 111 V CB 1.291 33.149 31.823 0.057 0.000 0.999 111 V HN 0.267 nan 8.190 nan 0.000 0.423 112 Y N 6.479 126.780 120.300 0.001 0.000 2.981 112 Y HA 0.247 4.797 4.550 -0.000 0.000 0.359 112 Y C 1.383 177.294 175.900 0.018 0.000 1.271 112 Y CA 2.326 60.431 58.100 0.007 0.000 1.617 112 Y CB 0.385 38.852 38.460 0.012 0.000 1.154 112 Y HN 1.337 nan 8.280 nan 0.000 0.570 113 G N 2.873 111.376 108.800 -0.495 0.000 2.184 113 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.206 113 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.206 113 G C 0.507 175.314 174.900 -0.154 0.000 0.995 113 G CA -0.210 44.709 45.100 -0.303 0.000 0.651 113 G HN 1.380 nan 8.290 nan 0.000 0.511 114 G N 0.274 108.983 108.800 -0.152 0.000 2.178 114 G HA2 0.386 4.346 3.960 -0.000 0.000 0.244 114 G HA3 0.386 4.346 3.960 -0.000 0.000 0.244 114 G C -0.000 174.812 174.900 -0.146 0.000 1.213 114 G CA 0.389 45.406 45.100 -0.138 0.000 0.912 114 G HN 0.331 nan 8.290 nan 0.000 0.474 115 Q N 0.301 120.014 119.800 -0.144 0.000 2.331 115 Q HA 0.530 4.870 4.340 -0.000 0.000 0.267 115 Q C -0.533 175.250 176.000 -0.363 0.000 1.006 115 Q CA -0.475 55.247 55.803 -0.135 0.000 0.818 115 Q CB 2.045 30.794 28.738 0.019 0.000 1.276 115 Q HN 0.584 nan 8.270 nan 0.000 0.450 116 S N 3.561 119.039 115.700 -0.370 0.000 2.575 116 S HA 0.867 5.337 4.470 -0.000 0.000 0.278 116 S C -1.392 173.004 174.600 -0.340 0.000 1.139 116 S CA -0.454 57.448 58.200 -0.496 0.000 0.954 116 S CB 0.479 63.478 63.200 -0.335 0.000 1.054 116 S HN 0.409 nan 8.310 nan 0.000 0.483 117 F N 1.797 121.749 119.950 0.005 0.000 2.713 117 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 117 F C -0.546 175.234 175.800 -0.033 0.000 1.141 117 F CA -1.100 56.889 58.000 -0.018 0.000 0.939 117 F CB 0.574 39.557 39.000 -0.028 0.000 1.325 117 F HN 0.481 nan 8.300 nan 0.000 0.453 118 V N 0.303 120.339 119.914 0.203 0.000 3.234 118 V HA 0.954 5.074 4.120 -0.000 0.000 0.317 118 V C -0.778 175.371 176.094 0.091 0.000 1.147 118 V CA -1.247 61.103 62.300 0.083 0.000 1.037 118 V CB 1.951 33.790 31.823 0.026 0.000 1.148 118 V HN 1.322 nan 8.190 nan 0.000 0.455 119 L N -1.343 119.895 121.223 0.025 0.000 2.591 119 L HA 0.952 5.292 4.340 -0.000 0.000 0.257 119 L C -0.432 176.432 176.870 -0.009 0.000 0.935 119 L CA -0.148 54.699 54.840 0.012 0.000 0.873 119 L CB 1.417 43.486 42.059 0.016 0.000 1.397 119 L HN 1.778 nan 8.230 nan 0.000 0.414 120 G N 0.054 108.849 108.800 -0.008 0.000 2.592 120 G HA2 0.396 4.356 3.960 -0.000 0.000 0.685 120 G HA3 0.396 4.356 3.960 -0.000 0.000 0.685 120 G C 0.288 175.181 174.900 -0.010 0.000 1.278 120 G CA -0.078 45.015 45.100 -0.012 0.000 0.822 120 G HN 1.888 nan 8.290 nan 0.000 0.652 121 G N -0.482 108.312 108.800 -0.009 0.000 2.044 121 G HA2 0.346 4.306 3.960 -0.000 0.000 0.247 121 G HA3 0.346 4.306 3.960 -0.000 0.000 0.247 121 G C 0.923 175.819 174.900 -0.008 0.000 0.755 121 G CA 1.695 46.790 45.100 -0.008 0.000 1.021 121 G HN 2.464 nan 8.290 nan 0.000 0.384 122 A N 2.358 125.174 122.820 -0.007 0.000 3.066 122 A HA 0.531 4.851 4.320 -0.000 0.000 0.194 122 A C 0.503 178.084 177.584 -0.006 0.000 0.972 122 A CA -0.155 51.879 52.037 -0.006 0.000 1.183 122 A CB 0.287 19.285 19.000 -0.003 0.000 1.269 122 A HN 1.362 nan 8.150 nan 0.000 0.567 123 I N -0.249 120.316 120.570 -0.008 0.000 8.654 123 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 123 I C 0.985 177.095 176.117 -0.012 0.000 1.837 123 I CA 1.331 62.626 61.300 -0.009 0.000 2.076 123 I CB -2.322 35.673 38.000 -0.008 0.000 3.830 123 I HN 1.036 nan 8.210 nan 0.000 0.181 124 S N 1.368 117.059 115.700 -0.014 0.000 3.473 124 S HA -0.276 4.194 4.470 -0.000 0.000 0.339 124 S C 1.173 175.759 174.600 -0.023 0.000 1.148 124 S CA 1.418 59.606 58.200 -0.020 0.000 0.969 124 S CB -1.099 62.087 63.200 -0.022 0.000 0.936 124 S HN 1.390 nan 8.310 nan 0.000 0.530 125 A N -0.443 122.367 122.820 -0.017 0.000 2.267 125 A HA 0.647 4.967 4.320 -0.000 0.000 0.213 125 A C 1.343 178.917 177.584 -0.017 0.000 1.192 125 A CA 0.638 52.666 52.037 -0.016 0.000 0.851 125 A CB 0.009 19.005 19.000 -0.006 0.000 0.881 125 A HN 1.220 nan 8.150 nan 0.000 0.494 126 A N 0.221 123.031 122.820 -0.017 0.000 3.135 126 A HA 0.562 4.882 4.320 -0.000 0.000 0.253 126 A C 0.582 178.154 177.584 -0.020 0.000 1.638 126 A CA 0.690 52.718 52.037 -0.015 0.000 1.295 126 A CB -1.212 17.781 19.000 -0.011 0.000 1.106 126 A HN 0.665 nan 8.150 nan 0.000 0.648 127 K N -0.597 119.786 120.400 -0.028 0.000 2.495 127 K HA 0.762 5.082 4.320 -0.000 0.000 0.268 127 K C -0.112 176.463 176.600 -0.042 0.000 1.008 127 K CA -0.119 56.146 56.287 -0.036 0.000 0.882 127 K CB 0.399 32.869 32.500 -0.049 0.000 1.443 127 K HN 0.717 nan 8.250 nan 0.000 0.447 128 T N -0.030 114.498 114.554 -0.042 0.000 2.817 128 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 128 T C 0.055 174.713 174.700 -0.071 0.000 0.964 128 T CA -0.589 61.487 62.100 -0.040 0.000 1.085 128 T CB 0.074 68.925 68.868 -0.028 0.000 0.921 128 T HN 0.405 nan 8.240 nan 0.000 0.502 129 I N 2.754 123.282 120.570 -0.071 0.000 2.328 129 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 129 I C 0.395 176.476 176.117 -0.060 0.000 1.012 129 I CA -0.549 60.676 61.300 -0.125 0.000 1.195 129 I CB 0.969 38.849 38.000 -0.200 0.000 1.350 129 I HN 0.789 nan 8.210 nan 0.000 0.464 130 E N 5.249 125.413 120.200 -0.060 0.000 2.133 130 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 130 E C -1.143 175.468 176.600 0.019 0.000 0.930 130 E CA -0.434 55.963 56.400 -0.005 0.000 0.770 130 E CB 2.644 32.340 29.700 -0.007 0.000 1.104 130 E HN 0.252 nan 8.360 nan 0.000 0.403 131 V N 6.638 126.606 119.914 0.090 0.000 2.509 131 V HA 0.293 4.413 4.120 -0.000 0.000 0.289 131 V C -2.313 173.949 176.094 0.281 0.000 1.026 131 V CA -1.286 61.107 62.300 0.156 0.000 0.872 131 V CB 1.893 33.824 31.823 0.180 0.000 1.017 131 V HN 0.584 nan 8.190 nan 0.000 0.436 132 P HA 0.572 nan 4.420 nan 0.000 0.292 132 P C -1.243 176.143 177.300 0.143 0.000 1.304 132 P CA -0.881 62.359 63.100 0.233 0.000 0.848 132 P CB 2.271 34.011 31.700 0.067 0.000 1.260 133 L N -1.412 119.624 121.223 -0.312 0.000 2.322 133 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 133 L C -0.357 176.363 176.870 -0.250 0.000 1.014 133 L CA -0.768 53.782 54.840 -0.483 0.000 0.815 133 L CB 1.067 42.337 42.059 -1.315 0.000 1.247 133 L HN 0.109 nan 8.230 nan 0.000 0.421 134 N N 3.610 122.247 118.700 -0.105 0.000 2.421 134 N HA 0.188 4.928 4.740 -0.000 0.000 0.260 134 N C 1.010 176.466 175.510 -0.090 0.000 1.173 134 N CA -0.421 52.589 53.050 -0.068 0.000 0.960 134 N CB 0.559 39.039 38.487 -0.011 0.000 1.273 134 N HN 0.804 nan 8.380 nan 0.000 0.497 135 L N -0.776 120.374 121.223 -0.121 0.000 3.084 135 L HA 0.165 4.505 4.340 -0.000 0.000 0.266 135 L C 0.129 176.959 176.870 -0.065 0.000 1.149 135 L CA 0.739 55.511 54.840 -0.113 0.000 0.931 135 L CB -0.119 41.872 42.059 -0.114 0.000 1.211 135 L HN 0.255 nan 8.230 nan 0.000 0.428 136 D N -1.068 119.305 120.400 -0.046 0.000 2.433 136 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 136 D C 1.825 178.115 176.300 -0.016 0.000 1.114 136 D CA 0.341 54.324 54.000 -0.029 0.000 0.837 136 D CB 0.792 41.580 40.800 -0.019 0.000 0.984 136 D HN 0.330 nan 8.370 nan 0.000 0.505 137 S N -0.679 115.012 115.700 -0.014 0.000 2.503 137 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 137 S C 0.759 175.365 174.600 0.009 0.000 1.003 137 S CA 0.275 58.483 58.200 0.012 0.000 0.910 137 S CB 0.198 63.422 63.200 0.040 0.000 0.790 137 S HN 0.143 nan 8.310 nan 0.000 0.514 138 V N -0.600 119.305 119.914 -0.015 0.000 3.149 138 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 138 V C -0.720 175.355 176.094 -0.032 0.000 1.353 138 V CA -1.237 61.056 62.300 -0.011 0.000 1.040 138 V CB 1.016 32.838 31.823 -0.002 0.000 1.136 138 V HN 0.099 nan 8.190 nan 0.000 0.477 139 N N 0.616 119.300 118.700 -0.025 0.000 2.415 139 N HA 0.293 5.033 4.740 -0.000 0.000 0.246 139 N C 1.002 176.494 175.510 -0.031 0.000 1.078 139 N CA -0.017 53.004 53.050 -0.048 0.000 0.942 139 N CB 0.966 39.429 38.487 -0.041 0.000 1.140 139 N HN 0.673 nan 8.380 nan 0.000 0.501 140 R N 1.928 122.401 120.500 -0.045 0.000 2.134 140 R HA -0.144 4.196 4.340 -0.000 0.000 0.248 140 R C 0.839 177.135 176.300 -0.007 0.000 1.143 140 R CA 1.216 57.297 56.100 -0.032 0.000 0.957 140 R CB -0.051 30.230 30.300 -0.031 0.000 0.867 140 R HN 0.572 nan 8.270 nan 0.000 0.441 141 M N -0.184 119.427 119.600 0.018 0.000 2.198 141 M HA -0.076 4.404 4.480 -0.000 0.000 0.292 141 M C 1.426 177.789 176.300 0.105 0.000 1.150 141 M CA 1.012 56.366 55.300 0.090 0.000 1.168 141 M CB 0.468 33.239 32.600 0.286 0.000 1.388 141 M HN 0.216 nan 8.290 nan 0.000 0.447 142 L N -0.636 120.631 121.223 0.075 0.000 2.824 142 L HA 0.238 4.578 4.340 -0.000 0.000 0.284 142 L C -0.104 176.762 176.870 -0.007 0.000 1.031 142 L CA 0.240 55.102 54.840 0.036 0.000 1.226 142 L CB 0.674 42.725 42.059 -0.012 0.000 2.283 142 L HN 0.702 nan 8.230 nan 0.000 0.569 143 K N 0.756 121.134 120.400 -0.036 0.000 2.740 143 K HA 0.212 4.532 4.320 -0.000 0.000 0.246 143 K C -1.392 175.182 176.600 -0.044 0.000 1.021 143 K CA -0.381 55.871 56.287 -0.057 0.000 1.021 143 K CB 1.184 33.661 32.500 -0.039 0.000 1.233 143 K HN -0.061 nan 8.250 nan 0.000 0.497 144 D N 0.411 120.755 120.400 -0.093 0.000 2.577 144 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 144 D C 0.634 176.912 176.300 -0.037 0.000 1.181 144 D CA -0.336 53.660 54.000 -0.008 0.000 1.083 144 D CB 1.728 42.510 40.800 -0.030 0.000 1.198 144 D HN 0.367 nan 8.370 nan 0.000 0.626 145 S N -0.932 114.760 115.700 -0.014 0.000 2.461 145 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 145 S C 1.037 175.593 174.600 -0.072 0.000 1.005 145 S CA 0.463 58.652 58.200 -0.019 0.000 0.942 145 S CB 0.081 63.288 63.200 0.010 0.000 0.776 145 S HN 0.396 nan 8.310 nan 0.000 0.514 146 V N -0.794 119.023 119.914 -0.162 0.000 3.221 146 V HA 0.815 4.935 4.120 -0.000 0.000 0.305 146 V C -0.385 175.494 176.094 -0.358 0.000 1.263 146 V CA -0.830 61.348 62.300 -0.203 0.000 1.048 146 V CB 1.111 32.834 31.823 -0.166 0.000 1.203 146 V HN 0.162 nan 8.190 nan 0.000 0.476 147 T N -1.188 113.167 114.554 -0.332 0.000 2.881 147 T HA 0.733 5.083 4.350 -0.000 0.000 0.291 147 T C -1.098 173.447 174.700 -0.258 0.000 0.990 147 T CA -0.323 61.585 62.100 -0.320 0.000 0.976 147 T CB 0.846 69.633 68.868 -0.135 0.000 0.970 147 T HN 0.566 nan 8.240 nan 0.000 0.438 148 Y N 1.461 121.770 120.300 0.015 0.000 2.436 148 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 148 Y C 2.007 177.917 175.900 0.017 0.000 1.318 148 Y CA -1.047 57.062 58.100 0.016 0.000 1.493 148 Y CB 0.653 39.123 38.460 0.016 0.000 1.547 148 Y HN 0.814 nan 8.280 nan 0.000 0.549 149 T N -4.574 110.107 114.554 0.212 0.000 3.016 149 T HA 0.108 4.458 4.350 -0.000 0.000 0.271 149 T C 0.225 174.988 174.700 0.106 0.000 0.968 149 T CA -0.047 62.126 62.100 0.122 0.000 0.891 149 T CB 0.033 68.954 68.868 0.088 0.000 1.149 149 T HN 0.482 nan 8.240 nan 0.000 0.524 150 D N 3.038 123.503 120.400 0.108 0.000 2.395 150 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 150 D C -0.077 176.269 176.300 0.077 0.000 1.203 150 D CA 0.334 54.373 54.000 0.064 0.000 0.872 150 D CB 0.101 40.906 40.800 0.010 0.000 0.941 150 D HN 0.344 nan 8.370 nan 0.000 0.504 151 T N 3.036 117.651 114.554 0.103 0.000 2.916 151 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 151 T C -2.159 172.604 174.700 0.105 0.000 1.025 151 T CA -0.954 61.206 62.100 0.100 0.000 1.142 151 T CB 1.382 70.308 68.868 0.097 0.000 0.947 151 T HN 0.096 nan 8.240 nan 0.000 0.544 152 P HA 0.371 nan 4.420 nan 0.000 0.282 152 P C -0.932 176.536 177.300 0.279 0.000 1.262 152 P CA -0.439 62.755 63.100 0.157 0.000 0.773 152 P CB 0.346 32.053 31.700 0.013 0.000 0.879 153 K N 4.805 125.398 120.400 0.322 0.000 2.535 153 K HA 0.377 4.697 4.320 -0.000 0.000 0.253 153 K C -0.686 176.082 176.600 0.279 0.000 0.953 153 K CA -0.836 55.618 56.287 0.278 0.000 0.863 153 K CB 1.220 33.818 32.500 0.162 0.000 1.111 153 K HN 0.575 nan 8.250 nan 0.000 0.431 154 L N 3.204 124.534 121.223 0.179 0.000 2.399 154 L HA 0.808 5.148 4.340 -0.000 0.000 0.266 154 L C -0.790 175.997 176.870 -0.138 0.000 1.114 154 L CA -0.755 53.931 54.840 -0.257 0.000 0.804 154 L CB 1.192 42.689 42.059 -0.937 0.000 1.146 154 L HN 0.868 nan 8.230 nan 0.000 0.451 155 L N 2.312 123.435 121.223 -0.167 0.000 2.506 155 L HA 0.964 5.304 4.340 -0.000 0.000 0.257 155 L C -1.099 175.756 176.870 -0.026 0.000 0.964 155 L CA -0.525 54.284 54.840 -0.052 0.000 0.836 155 L CB 1.266 43.326 42.059 0.002 0.000 1.384 155 L HN 0.679 nan 8.230 nan 0.000 0.410 156 A N 0.899 123.759 122.820 0.067 0.000 2.588 156 A HA 0.936 5.256 4.320 -0.000 0.000 0.290 156 A C -2.094 175.660 177.584 0.283 0.000 1.136 156 A CA -0.485 51.642 52.037 0.150 0.000 0.681 156 A CB 1.546 20.644 19.000 0.163 0.000 1.282 156 A HN 1.622 nan 8.150 nan 0.000 0.421 157 Y N -0.281 120.055 120.300 0.060 0.000 2.641 157 Y HA 0.676 5.226 4.550 -0.000 0.000 0.333 157 Y C -0.938 174.809 175.900 -0.254 0.000 1.174 157 Y CA -0.297 57.795 58.100 -0.013 0.000 1.057 157 Y CB 1.438 39.865 38.460 -0.055 0.000 1.322 157 Y HN 1.469 nan 8.280 nan 0.000 0.457 158 S N 3.949 118.986 115.700 -1.105 0.000 2.543 158 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 158 S C -1.241 172.656 174.600 -1.171 0.000 1.148 158 S CA -0.854 56.675 58.200 -1.118 0.000 0.914 158 S CB 1.121 63.972 63.200 -0.582 0.000 1.096 158 S HN 0.863 nan 8.310 nan 0.000 0.471 159 R N 1.417 121.378 120.500 -0.898 0.000 2.924 159 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 159 R C 0.503 176.690 176.300 -0.188 0.000 1.012 159 R CA 0.592 56.442 56.100 -0.418 0.000 1.171 159 R CB 0.121 30.273 30.300 -0.247 0.000 1.086 159 R HN 0.734 nan 8.270 nan 0.000 0.489 160 A N 3.663 126.454 122.820 -0.050 0.000 2.438 160 A HA 0.186 4.506 4.320 -0.000 0.000 0.280 160 A C -1.872 175.690 177.584 -0.036 0.000 1.160 160 A CA -1.316 50.715 52.037 -0.010 0.000 0.821 160 A CB -0.347 18.665 19.000 0.019 0.000 1.101 160 A HN 0.443 nan 8.150 nan 0.000 0.515 161 P HA -0.055 nan 4.420 nan 0.000 0.261 161 P C 1.193 178.478 177.300 -0.025 0.000 1.183 161 P CA 0.684 63.761 63.100 -0.038 0.000 0.761 161 P CB 0.434 32.121 31.700 -0.021 0.000 0.785 162 T N 0.331 114.867 114.554 -0.029 0.000 2.737 162 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 162 T C 0.763 175.455 174.700 -0.013 0.000 1.040 162 T CA 1.107 63.195 62.100 -0.020 0.000 1.142 162 T CB -0.422 68.433 68.868 -0.022 0.000 0.861 162 T HN 0.570 nan 8.240 nan 0.000 0.456 163 N N 2.172 120.864 118.700 -0.013 0.000 2.576 163 N HA 0.313 5.053 4.740 -0.000 0.000 0.269 163 N C -2.920 172.587 175.510 -0.006 0.000 1.058 163 N CA -1.647 51.398 53.050 -0.008 0.000 0.860 163 N CB 1.815 40.297 38.487 -0.008 0.000 1.249 163 N HN 0.219 nan 8.380 nan 0.000 0.525 164 P HA 0.093 nan 4.420 nan 0.000 0.272 164 P C -0.422 176.880 177.300 0.003 0.000 1.240 164 P CA -0.097 63.004 63.100 0.002 0.000 0.791 164 P CB 1.282 32.984 31.700 0.003 0.000 0.978 165 S N -0.551 115.153 115.700 0.006 0.000 2.795 165 S HA 0.728 5.198 4.470 -0.000 0.000 0.308 165 S C 0.919 175.523 174.600 0.007 0.000 1.098 165 S CA -0.016 58.188 58.200 0.007 0.000 0.934 165 S CB 0.745 63.951 63.200 0.010 0.000 1.300 165 S HN 0.495 nan 8.310 nan 0.000 0.566 166 K N -0.324 120.080 120.400 0.007 0.000 2.436 166 K HA 0.543 4.863 4.320 -0.000 0.000 0.198 166 K C 0.791 177.395 176.600 0.006 0.000 1.174 166 K CA 0.686 56.976 56.287 0.006 0.000 0.951 166 K CB -0.625 31.877 32.500 0.004 0.000 1.040 166 K HN 0.806 nan 8.250 nan 0.000 0.536 167 I N -1.409 119.167 120.570 0.009 0.000 2.910 167 I HA 0.582 4.752 4.170 -0.000 0.000 0.310 167 I C -2.672 173.456 176.117 0.017 0.000 1.043 167 I CA -3.021 58.285 61.300 0.011 0.000 1.053 167 I CB 2.182 40.188 38.000 0.011 0.000 1.242 167 I HN -0.139 nan 8.210 nan 0.000 0.452 168 P HA 0.075 nan 4.420 nan 0.000 0.269 168 P C -0.039 177.291 177.300 0.049 0.000 1.217 168 P CA 0.071 63.193 63.100 0.037 0.000 0.783 168 P CB 0.768 32.485 31.700 0.028 0.000 0.898 169 T N -1.143 113.459 114.554 0.079 0.000 3.001 169 T HA 0.475 4.825 4.350 -0.000 0.000 0.251 169 T C 0.514 175.264 174.700 0.084 0.000 1.040 169 T CA 0.365 62.504 62.100 0.065 0.000 0.985 169 T CB 0.266 69.165 68.868 0.053 0.000 1.011 169 T HN 0.786 nan 8.240 nan 0.000 0.509 170 A N 0.845 123.749 122.820 0.140 0.000 2.583 170 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 170 A C -0.065 177.641 177.584 0.204 0.000 1.055 170 A CA -0.615 51.520 52.037 0.165 0.000 0.714 170 A CB 0.743 19.840 19.000 0.161 0.000 1.277 170 A HN 0.112 nan 8.150 nan 0.000 0.406 171 S N 0.005 115.783 115.700 0.130 0.000 2.552 171 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 171 S C 0.356 175.033 174.600 0.128 0.000 1.168 171 S CA 0.607 58.858 58.200 0.084 0.000 1.026 171 S CB 0.358 63.586 63.200 0.045 0.000 1.120 171 S HN 1.885 nan 8.310 nan 0.000 0.514 172 I N -2.714 117.893 120.570 0.062 0.000 3.260 172 I HA 0.320 4.490 4.170 -0.000 0.000 0.333 172 I C 0.182 176.285 176.117 -0.023 0.000 1.287 172 I CA -0.267 61.070 61.300 0.062 0.000 0.870 172 I CB -0.933 37.129 38.000 0.103 0.000 2.490 172 I HN 0.674 nan 8.210 nan 0.000 0.797 173 Q N 1.754 121.529 119.800 -0.041 0.000 2.492 173 Q HA 0.354 4.694 4.340 -0.000 0.000 0.366 173 Q C -0.204 175.695 176.000 -0.169 0.000 1.172 173 Q CA 1.275 57.008 55.803 -0.116 0.000 1.089 173 Q CB 0.160 28.863 28.738 -0.058 0.000 1.174 173 Q HN 0.594 nan 8.270 nan 0.000 0.421 174 I N 1.617 121.963 120.570 -0.374 0.000 2.474 174 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 174 I C 0.358 176.363 176.117 -0.187 0.000 1.005 174 I CA -0.657 60.489 61.300 -0.256 0.000 1.113 174 I CB 2.233 40.040 38.000 -0.320 0.000 1.289 174 I HN 0.823 nan 8.210 nan 0.000 0.436 175 S N 4.102 119.743 115.700 -0.098 0.000 2.599 175 S HA 0.994 5.464 4.470 -0.000 0.000 0.294 175 S C -0.535 173.736 174.600 -0.548 0.000 1.094 175 S CA -0.399 57.626 58.200 -0.292 0.000 0.931 175 S CB 2.562 65.631 63.200 -0.218 0.000 1.093 175 S HN 0.978 nan 8.310 nan 0.000 0.488 176 G N 1.136 109.129 108.800 -1.346 0.000 2.490 176 G HA2 0.677 4.637 3.960 -0.000 0.000 0.308 176 G HA3 0.677 4.637 3.960 -0.000 0.000 0.308 176 G C -2.102 172.250 174.900 -0.914 0.000 1.286 176 G CA -1.050 43.399 45.100 -1.085 0.000 0.825 176 G HN 0.885 nan 8.290 nan 0.000 0.479 177 R N -0.998 119.385 120.500 -0.194 0.000 2.643 177 R HA 0.719 5.059 4.340 -0.000 0.000 0.269 177 R C -0.788 175.613 176.300 0.169 0.000 1.037 177 R CA -0.779 55.342 56.100 0.034 0.000 0.894 177 R CB 2.244 32.518 30.300 -0.044 0.000 1.238 177 R HN 0.949 nan 8.270 nan 0.000 0.459 178 I N -2.573 118.083 120.570 0.143 0.000 2.827 178 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 178 I C -1.038 175.069 176.117 -0.017 0.000 1.235 178 I CA -1.207 60.132 61.300 0.064 0.000 1.021 178 I CB 2.659 40.696 38.000 0.062 0.000 1.259 178 I HN 0.530 nan 8.210 nan 0.000 0.427 179 R N 5.268 125.740 120.500 -0.047 0.000 2.234 179 R HA 0.665 5.005 4.340 -0.000 0.000 0.324 179 R C -1.548 174.675 176.300 -0.128 0.000 1.054 179 R CA -0.445 55.615 56.100 -0.067 0.000 0.912 179 R CB 0.798 31.081 30.300 -0.028 0.000 1.030 179 R HN 0.722 nan 8.270 nan 0.000 0.455 180 L N 4.385 125.490 121.223 -0.198 0.000 2.349 180 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 180 L C -0.299 176.453 176.870 -0.197 0.000 0.996 180 L CA -0.635 54.016 54.840 -0.315 0.000 0.825 180 L CB 1.841 43.455 42.059 -0.742 0.000 1.243 180 L HN 0.793 nan 8.230 nan 0.000 0.412 181 S N 0.417 116.153 115.700 0.059 0.000 2.971 181 S HA 0.735 5.205 4.470 -0.000 0.000 0.320 181 S C 0.146 174.919 174.600 0.288 0.000 1.111 181 S CA -0.325 57.992 58.200 0.195 0.000 0.870 181 S CB 1.062 64.392 63.200 0.216 0.000 1.331 181 S HN 0.639 nan 8.310 nan 0.000 0.635 182 K N 1.151 121.670 120.400 0.199 0.000 4.789 182 K HA -0.102 4.218 4.320 -0.000 0.000 0.290 182 K C -2.320 174.386 176.600 0.176 0.000 0.798 182 K CA 1.120 57.495 56.287 0.146 0.000 0.860 182 K CB -2.837 29.734 32.500 0.119 0.000 1.852 182 K HN 0.603 nan 8.250 nan 0.000 0.413 183 P HA 0.207 nan 4.420 nan 0.000 0.266 183 P C 0.056 177.319 177.300 -0.062 0.000 1.215 183 P CA -0.517 62.592 63.100 0.015 0.000 0.763 183 P CB 0.722 32.422 31.700 -0.001 0.000 0.806 184 M N 5.081 124.607 119.600 -0.124 0.000 2.260 184 M HA 0.020 4.500 4.480 -0.000 0.000 0.348 184 M C -0.391 175.854 176.300 -0.092 0.000 1.342 184 M CA 0.206 55.453 55.300 -0.089 0.000 1.040 184 M CB -0.475 32.064 32.600 -0.100 0.000 1.810 184 M HN 0.306 nan 8.290 nan 0.000 0.453 185 L N 7.558 128.749 121.223 -0.054 0.000 2.361 185 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 185 L C -0.584 176.257 176.870 -0.048 0.000 1.113 185 L CA -0.378 54.434 54.840 -0.047 0.000 0.849 185 L CB 0.015 42.057 42.059 -0.029 0.000 1.155 185 L HN 0.920 nan 8.230 nan 0.000 0.452 186 I N 2.909 123.447 120.570 -0.052 0.000 3.516 186 I HA 0.748 4.918 4.170 -0.000 0.000 0.307 186 I C -0.611 175.484 176.117 -0.037 0.000 1.157 186 I CA -0.845 60.427 61.300 -0.047 0.000 0.983 186 I CB 1.646 39.611 38.000 -0.060 0.000 1.351 186 I HN 0.398 nan 8.210 nan 0.000 0.484 187 A N 2.359 125.159 122.820 -0.033 0.000 2.316 187 A HA 0.574 4.894 4.320 -0.000 0.000 0.311 187 A C -0.295 177.274 177.584 -0.026 0.000 1.339 187 A CA -0.552 51.469 52.037 -0.026 0.000 0.960 187 A CB -1.079 17.908 19.000 -0.022 0.000 1.152 187 A HN 0.655 nan 8.150 nan 0.000 0.547 188 N N 0.000 118.686 118.700 -0.024 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 188 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667