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 1zkm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWXXXXXX XXXXXXAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 N N 1.680 120.432 118.700 0.088 0.000 2.255 2 N HA 0.153 4.893 4.740 0.000 0.000 0.253 2 N C 0.290 175.865 175.510 0.107 0.000 1.313 2 N CA 0.328 53.423 53.050 0.074 0.000 0.912 2 N CB 0.418 38.936 38.487 0.052 0.000 1.145 2 N HN 0.399 nan 8.380 nan 0.000 0.511 3 D N -0.929 119.519 120.400 0.080 0.000 2.104 3 D HA -0.187 4.453 4.640 0.000 0.000 0.194 3 D C 1.806 178.186 176.300 0.134 0.000 0.994 3 D CA 1.259 55.324 54.000 0.107 0.000 0.830 3 D CB -0.260 40.574 40.800 0.057 0.000 0.959 3 D HN 0.619 nan 8.370 nan 0.000 0.452 4 R N 0.669 121.208 120.500 0.066 0.000 2.082 4 R HA -0.154 4.186 4.340 0.000 0.000 0.234 4 R C 1.583 177.868 176.300 -0.025 0.000 1.136 4 R CA 1.864 57.972 56.100 0.014 0.000 0.935 4 R CB -0.133 30.164 30.300 -0.005 0.000 0.842 4 R HN 0.102 nan 8.270 nan 0.000 0.430 5 D N 0.076 120.481 120.400 0.009 0.000 2.104 5 D HA -0.220 4.420 4.640 0.000 0.000 0.194 5 D C 1.709 178.019 176.300 0.017 0.000 0.994 5 D CA 1.475 55.469 54.000 -0.010 0.000 0.830 5 D CB -0.474 40.417 40.800 0.150 0.000 0.959 5 D HN 0.263 nan 8.370 nan 0.000 0.452 6 F N 1.150 121.115 119.950 0.024 0.000 2.120 6 F HA -0.241 4.286 4.527 0.000 0.000 0.300 6 F C 2.216 178.015 175.800 -0.002 0.000 1.095 6 F CA 1.260 59.283 58.000 0.039 0.000 1.249 6 F CB -0.145 38.871 39.000 0.027 0.000 0.995 6 F HN -0.177 nan 8.300 nan 0.000 0.480 7 M N 1.137 120.645 119.600 -0.154 0.000 2.099 7 M HA -0.151 4.329 4.480 0.000 0.000 0.262 7 M C 2.440 178.545 176.300 -0.325 0.000 1.067 7 M CA 2.182 57.330 55.300 -0.253 0.000 1.124 7 M CB -1.052 31.526 32.600 -0.038 0.000 1.353 7 M HN 0.359 nan 8.290 nan 0.000 0.410 8 R N -0.880 119.407 120.500 -0.355 0.000 2.066 8 R HA -0.163 4.177 4.340 0.000 0.000 0.232 8 R C 1.721 177.782 176.300 -0.397 0.000 1.131 8 R CA 1.865 57.710 56.100 -0.425 0.000 0.955 8 R CB -1.248 28.695 30.300 -0.595 0.000 0.851 8 R HN 0.358 nan 8.270 nan 0.000 0.432 9 Y N 2.446 122.653 120.300 -0.155 0.000 2.578 9 Y HA 0.030 4.580 4.550 0.000 0.000 0.297 9 Y C 2.498 178.260 175.900 -0.229 0.000 1.176 9 Y CA 0.151 58.163 58.100 -0.146 0.000 1.315 9 Y CB 0.146 38.549 38.460 -0.095 0.000 1.031 9 Y HN 0.321 nan 8.280 nan 0.000 0.524 10 S N 0.453 115.970 115.700 -0.305 0.000 2.402 10 S HA -0.255 4.215 4.470 0.000 0.000 0.233 10 S C 1.798 176.283 174.600 -0.191 0.000 1.030 10 S CA 1.133 59.063 58.200 -0.450 0.000 1.003 10 S CB -0.182 62.608 63.200 -0.683 0.000 0.813 10 S HN 0.289 nan 8.310 nan 0.000 0.477 11 R N 1.048 121.483 120.500 -0.108 0.000 2.276 11 R HA 0.317 4.657 4.340 0.000 0.000 0.203 11 R C 2.309 178.594 176.300 -0.025 0.000 1.017 11 R CA 0.830 56.899 56.100 -0.052 0.000 1.010 11 R CB -0.533 29.746 30.300 -0.036 0.000 0.900 11 R HN 0.655 nan 8.270 nan 0.000 0.469 12 Q N -0.811 118.982 119.800 -0.011 0.000 2.324 12 Q HA 0.204 4.544 4.340 0.000 0.000 0.207 12 Q C 1.756 177.753 176.000 -0.005 0.000 0.928 12 Q CA 0.482 56.284 55.803 -0.001 0.000 0.890 12 Q CB 0.296 29.045 28.738 0.019 0.000 1.001 12 Q HN 0.249 nan 8.270 nan 0.000 0.517 13 I N 0.902 121.470 120.570 -0.003 0.000 2.252 13 I HA -0.241 3.929 4.170 0.000 0.000 0.245 13 I C 1.636 177.770 176.117 0.030 0.000 1.102 13 I CA 1.047 62.359 61.300 0.019 0.000 1.385 13 I CB -0.037 37.987 38.000 0.041 0.000 1.064 13 I HN 0.174 nan 8.210 nan 0.000 0.414 14 L N 1.303 122.536 121.223 0.018 0.000 2.749 14 L HA -0.009 4.331 4.340 0.000 0.000 0.245 14 L C 0.383 177.262 176.870 0.016 0.000 1.156 14 L CA 0.217 55.077 54.840 0.033 0.000 0.890 14 L CB -0.443 41.633 42.059 0.028 0.000 1.036 14 L HN 0.216 nan 8.230 nan 0.000 0.441 15 L N 0.075 121.302 121.223 0.006 0.000 2.272 15 L HA 0.151 4.491 4.340 0.000 0.000 0.289 15 L C 1.038 177.907 176.870 -0.002 0.000 1.032 15 L CA -0.457 54.382 54.840 -0.003 0.000 0.810 15 L CB 1.475 43.526 42.059 -0.013 0.000 1.205 15 L HN 0.079 nan 8.230 nan 0.000 0.422 16 D N 1.434 121.832 120.400 -0.003 0.000 2.149 16 D HA -0.212 4.428 4.640 0.000 0.000 0.194 16 D C 0.835 177.129 176.300 -0.009 0.000 1.001 16 D CA 1.688 55.686 54.000 -0.003 0.000 0.849 16 D CB 0.293 41.090 40.800 -0.005 0.000 0.939 16 D HN 0.604 nan 8.370 nan 0.000 0.449 17 D N -0.340 120.051 120.400 -0.016 0.000 2.378 17 D HA 0.015 4.655 4.640 0.000 0.000 0.227 17 D C 1.703 177.989 176.300 -0.023 0.000 1.012 17 D CA 0.379 54.367 54.000 -0.021 0.000 0.905 17 D CB 0.618 41.401 40.800 -0.028 0.000 0.895 17 D HN 0.400 nan 8.370 nan 0.000 0.532 18 I N -0.590 119.969 120.570 -0.019 0.000 3.680 18 I HA 0.144 4.314 4.170 0.000 0.000 0.261 18 I C 1.006 177.114 176.117 -0.014 0.000 1.121 18 I CA 0.084 61.370 61.300 -0.023 0.000 1.429 18 I CB -0.169 37.813 38.000 -0.030 0.000 1.719 18 I HN -0.110 nan 8.210 nan 0.000 0.413 19 A N 1.277 124.096 122.820 -0.002 0.000 6.182 19 A HA -0.326 3.994 4.320 0.000 0.000 0.285 19 A C 0.886 178.479 177.584 0.015 0.000 1.979 19 A CA 1.323 53.369 52.037 0.015 0.000 0.740 19 A CB -1.243 17.768 19.000 0.017 0.000 1.172 19 A HN 0.463 nan 8.150 nan 0.000 0.388 20 L N -0.405 120.838 121.223 0.032 0.000 2.201 20 L HA -0.066 4.274 4.340 0.000 0.000 0.212 20 L C 1.993 178.866 176.870 0.005 0.000 1.105 20 L CA 2.814 57.673 54.840 0.032 0.000 0.775 20 L CB -0.784 41.306 42.059 0.051 0.000 0.913 20 L HN 0.651 nan 8.230 nan 0.000 0.440 21 D N -0.467 119.934 120.400 0.000 0.000 2.092 21 D HA -0.174 4.466 4.640 0.000 0.000 0.193 21 D C 1.993 178.278 176.300 -0.024 0.000 0.994 21 D CA 1.678 55.672 54.000 -0.010 0.000 0.828 21 D CB -0.399 40.395 40.800 -0.009 0.000 0.963 21 D HN 0.510 nan 8.370 nan 0.000 0.450 22 G N 0.456 109.238 108.800 -0.030 0.000 2.396 22 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 22 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 22 G C 1.639 176.495 174.900 -0.072 0.000 1.166 22 G CA 0.485 45.557 45.100 -0.046 0.000 0.793 22 G HN 0.163 nan 8.290 nan 0.000 0.533 23 Q N 0.419 120.171 119.800 -0.079 0.000 2.135 23 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 23 Q C 2.479 178.389 176.000 -0.151 0.000 0.981 23 Q CA 1.867 57.581 55.803 -0.148 0.000 0.856 23 Q CB -0.373 28.292 28.738 -0.121 0.000 0.902 23 Q HN 0.614 nan 8.270 nan 0.000 0.425 24 Q N -0.479 119.273 119.800 -0.081 0.000 2.079 24 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 24 Q C 2.002 177.964 176.000 -0.065 0.000 0.974 24 Q CA 1.472 57.239 55.803 -0.060 0.000 0.840 24 Q CB 0.018 28.741 28.738 -0.027 0.000 0.898 24 Q HN 0.334 nan 8.270 nan 0.000 0.430 25 K N 0.323 120.687 120.400 -0.060 0.000 2.026 25 K HA -0.149 4.171 4.320 0.000 0.000 0.208 25 K C 2.111 178.671 176.600 -0.067 0.000 1.048 25 K CA 1.100 57.355 56.287 -0.053 0.000 0.929 25 K CB -0.172 32.300 32.500 -0.047 0.000 0.713 25 K HN 0.171 nan 8.250 nan 0.000 0.439 26 L N 0.831 121.998 121.223 -0.093 0.000 2.012 26 L HA -0.219 4.121 4.340 0.000 0.000 0.210 26 L C 2.320 179.126 176.870 -0.106 0.000 1.073 26 L CA 1.198 55.974 54.840 -0.105 0.000 0.748 26 L CB -0.540 41.428 42.059 -0.152 0.000 0.891 26 L HN 0.162 nan 8.230 nan 0.000 0.431 27 L N -0.360 120.781 121.223 -0.136 0.000 2.447 27 L HA -0.201 4.139 4.340 0.000 0.000 0.225 27 L C 1.207 178.046 176.870 -0.052 0.000 1.148 27 L CA 0.822 55.599 54.840 -0.104 0.000 0.808 27 L CB -0.343 41.648 42.059 -0.113 0.000 0.928 27 L HN 0.332 nan 8.230 nan 0.000 0.448 28 D N -1.693 118.679 120.400 -0.047 0.000 2.395 28 D HA 0.120 4.760 4.640 0.000 0.000 0.213 28 D C 0.446 176.731 176.300 -0.025 0.000 1.110 28 D CA 0.180 54.163 54.000 -0.028 0.000 0.835 28 D CB 0.567 41.352 40.800 -0.025 0.000 0.965 28 D HN 0.117 nan 8.370 nan 0.000 0.505 29 S N 0.330 116.012 115.700 -0.030 0.000 2.651 29 S HA 0.395 4.865 4.470 0.000 0.000 0.291 29 S C -0.163 174.428 174.600 -0.015 0.000 1.141 29 S CA -0.690 57.496 58.200 -0.023 0.000 1.027 29 S CB 2.685 65.868 63.200 -0.029 0.000 1.043 29 S HN 0.045 nan 8.310 nan 0.000 0.530 30 Q N 1.352 121.147 119.800 -0.009 0.000 2.321 30 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 30 Q C -1.993 174.007 176.000 0.001 0.000 1.032 30 Q CA -0.539 55.263 55.803 -0.002 0.000 0.784 30 Q CB 1.462 30.201 28.738 0.002 0.000 1.264 30 Q HN 0.524 nan 8.270 nan 0.000 0.448 31 V N 4.169 124.085 119.914 0.004 0.000 2.540 31 V HA 0.403 4.523 4.120 0.000 0.000 0.302 31 V C -0.777 175.323 176.094 0.011 0.000 1.035 31 V CA -0.908 61.396 62.300 0.007 0.000 0.873 31 V CB 1.628 33.455 31.823 0.006 0.000 0.992 31 V HN 0.699 nan 8.190 nan 0.000 0.428 32 L N 6.456 127.687 121.223 0.013 0.000 2.255 32 L HA 0.580 4.920 4.340 0.000 0.000 0.289 32 L C -0.425 176.453 176.870 0.013 0.000 1.046 32 L CA 0.276 55.125 54.840 0.014 0.000 0.816 32 L CB 0.591 42.659 42.059 0.016 0.000 1.197 32 L HN 0.553 nan 8.230 nan 0.000 0.427 33 I N 6.978 127.556 120.570 0.013 0.000 2.307 33 I HA 0.279 4.449 4.170 0.000 0.000 0.287 33 I C -0.274 175.850 176.117 0.011 0.000 1.054 33 I CA -0.239 61.068 61.300 0.012 0.000 1.218 33 I CB 0.682 38.690 38.000 0.013 0.000 1.398 33 I HN 0.501 nan 8.210 nan 0.000 0.475 34 I N 6.377 126.951 120.570 0.006 0.000 2.291 34 I HA 0.437 4.607 4.170 0.000 0.000 0.292 34 I C 0.708 176.826 176.117 0.002 0.000 1.064 34 I CA 0.003 61.305 61.300 0.003 0.000 1.269 34 I CB 0.574 38.571 38.000 -0.004 0.000 1.418 34 I HN 0.807 nan 8.210 nan 0.000 0.485 35 G N 6.251 115.058 108.800 0.011 0.000 3.355 35 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 35 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 35 G C -0.810 174.109 174.900 0.032 0.000 1.097 35 G CA -1.010 44.100 45.100 0.018 0.000 0.881 35 G HN 0.547 nan 8.290 nan 0.000 0.550 36 L N 3.156 124.416 121.223 0.061 0.000 2.935 36 L HA 0.523 4.863 4.340 0.000 0.000 0.243 36 L C 1.386 178.328 176.870 0.119 0.000 1.313 36 L CA 0.065 54.958 54.840 0.089 0.000 0.969 36 L CB 0.194 42.350 42.059 0.163 0.000 1.320 36 L HN 0.786 nan 8.230 nan 0.000 0.511 37 G N -0.266 108.572 108.800 0.063 0.000 3.227 37 G HA2 0.331 4.291 3.960 0.000 0.000 0.171 37 G HA3 0.331 4.291 3.960 0.000 0.000 0.171 37 G C 1.032 175.936 174.900 0.007 0.000 1.463 37 G CA 0.433 45.571 45.100 0.065 0.000 1.016 37 G HN 0.278 nan 8.290 nan 0.000 0.594 38 G N -0.428 108.377 108.800 0.009 0.000 2.422 38 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 38 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 38 G C 1.652 176.546 174.900 -0.010 0.000 1.140 38 G CA 0.729 45.823 45.100 -0.010 0.000 0.775 38 G HN 0.303 nan 8.290 nan 0.000 0.545 39 L N 0.316 121.540 121.223 0.001 0.000 2.056 39 L HA 0.140 4.480 4.340 0.000 0.000 0.202 39 L C 3.191 180.062 176.870 0.002 0.000 1.086 39 L CA 1.029 55.875 54.840 0.010 0.000 0.758 39 L CB -1.078 40.989 42.059 0.013 0.000 0.912 39 L HN 0.267 nan 8.230 nan 0.000 0.446 40 G N -0.849 107.950 108.800 -0.002 0.000 2.450 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 40 G C 1.604 176.480 174.900 -0.040 0.000 1.130 40 G CA 1.454 46.550 45.100 -0.007 0.000 0.760 40 G HN 0.250 nan 8.290 nan 0.000 0.557 41 T N 1.414 115.918 114.554 -0.084 0.000 2.652 41 T HA -0.082 4.268 4.350 0.000 0.000 0.267 41 T C 0.511 175.113 174.700 -0.164 0.000 1.039 41 T CA 1.805 63.791 62.100 -0.190 0.000 1.153 41 T CB -0.597 68.077 68.868 -0.323 0.000 0.863 41 T HN 0.343 nan 8.240 nan 0.000 0.428 42 P HA 0.131 nan 4.420 nan 0.000 0.220 42 P C 1.345 178.641 177.300 -0.006 0.000 1.152 42 P CA 1.088 64.136 63.100 -0.087 0.000 0.812 42 P CB -0.101 31.606 31.700 0.011 0.000 0.792 43 A N 1.285 124.124 122.820 0.032 0.000 1.865 43 A HA -0.108 4.212 4.320 0.000 0.000 0.217 43 A C 2.575 180.181 177.584 0.037 0.000 1.191 43 A CA 2.507 54.584 52.037 0.066 0.000 0.623 43 A CB -1.673 17.352 19.000 0.040 0.000 0.826 43 A HN 0.230 nan 8.150 nan 0.000 0.444 44 A N -0.992 121.821 122.820 -0.011 0.000 1.940 44 A HA -0.049 4.271 4.320 0.000 0.000 0.219 44 A C 2.123 179.680 177.584 -0.045 0.000 1.176 44 A CA 1.794 53.820 52.037 -0.019 0.000 0.631 44 A CB -0.591 18.391 19.000 -0.030 0.000 0.814 44 A HN 0.497 nan 8.150 nan 0.000 0.446 45 L N -1.618 119.537 121.223 -0.113 0.000 2.017 45 L HA -0.124 4.216 4.340 0.000 0.000 0.208 45 L C 2.342 179.096 176.870 -0.192 0.000 1.073 45 L CA 1.858 56.579 54.840 -0.199 0.000 0.745 45 L CB -0.859 40.998 42.059 -0.336 0.000 0.894 45 L HN 0.540 nan 8.230 nan 0.000 0.432 46 Y N -1.488 118.799 120.300 -0.023 0.000 2.314 46 Y HA -0.192 4.358 4.550 -0.000 0.000 0.293 46 Y C 2.347 178.243 175.900 -0.007 0.000 1.129 46 Y CA 0.776 58.867 58.100 -0.015 0.000 1.201 46 Y CB -0.030 38.419 38.460 -0.019 0.000 0.999 46 Y HN 0.131 nan 8.280 nan 0.000 0.541 47 L N -1.049 120.249 121.223 0.125 0.000 2.056 47 L HA -0.210 4.130 4.340 0.000 0.000 0.207 47 L C 2.686 179.590 176.870 0.058 0.000 1.078 47 L CA 0.955 55.839 54.840 0.073 0.000 0.749 47 L CB -0.713 41.372 42.059 0.044 0.000 0.901 47 L HN 0.206 nan 8.230 nan 0.000 0.433 48 A N 0.395 123.240 122.820 0.042 0.000 1.845 48 A HA -0.144 4.176 4.320 0.000 0.000 0.215 48 A C 2.391 180.024 177.584 0.082 0.000 1.195 48 A CA 1.762 53.826 52.037 0.044 0.000 0.616 48 A CB -1.461 17.547 19.000 0.013 0.000 0.832 48 A HN 0.421 nan 8.150 nan 0.000 0.443 49 G N -0.747 108.093 108.800 0.065 0.000 2.462 49 G HA2 0.003 3.963 3.960 0.000 0.000 0.220 49 G HA3 0.003 3.963 3.960 0.000 0.000 0.220 49 G C 1.573 176.579 174.900 0.176 0.000 1.121 49 G CA 1.440 46.596 45.100 0.092 0.000 0.758 49 G HN 0.839 nan 8.290 nan 0.000 0.559 50 A N -0.268 122.643 122.820 0.152 0.000 1.968 50 A HA 0.433 4.753 4.320 0.000 0.000 0.217 50 A C 1.962 179.588 177.584 0.070 0.000 1.169 50 A CA 1.615 53.724 52.037 0.121 0.000 0.638 50 A CB -0.392 18.643 19.000 0.058 0.000 0.812 50 A HN 1.681 nan 8.150 nan 0.000 0.446 51 G N -1.302 107.555 108.800 0.095 0.000 2.288 51 G HA2 -0.073 3.887 3.960 0.000 0.000 0.205 51 G HA3 -0.073 3.887 3.960 0.000 0.000 0.205 51 G C -0.138 174.688 174.900 -0.123 0.000 1.071 51 G CA -0.136 44.943 45.100 -0.034 0.000 0.788 51 G HN 0.742 nan 8.290 nan 0.000 0.491 52 V N 0.793 120.683 119.914 -0.040 0.000 2.508 52 V HA 0.459 4.579 4.120 0.000 0.000 0.281 52 V C 2.152 178.231 176.094 -0.026 0.000 1.041 52 V CA 1.043 63.317 62.300 -0.044 0.000 1.016 52 V CB 0.965 32.777 31.823 -0.017 0.000 0.984 52 V HN 0.757 nan 8.190 nan 0.000 0.478 53 G N 4.929 113.706 108.800 -0.038 0.000 2.574 53 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 53 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 53 G C 0.629 175.530 174.900 0.001 0.000 1.173 53 G CA 1.250 46.340 45.100 -0.016 0.000 0.772 53 G HN 0.642 nan 8.290 nan 0.000 0.585 54 T N 0.002 114.555 114.554 -0.000 0.000 2.881 54 T HA 0.618 4.968 4.350 0.000 0.000 0.290 54 T C -0.853 173.851 174.700 0.006 0.000 1.000 54 T CA -0.470 61.633 62.100 0.006 0.000 0.978 54 T CB 2.275 71.146 68.868 0.005 0.000 0.997 54 T HN 0.052 nan 8.240 nan 0.000 0.443 55 L N 2.830 124.059 121.223 0.010 0.000 2.356 55 L HA 0.637 4.977 4.340 0.000 0.000 0.277 55 L C -0.754 176.123 176.870 0.012 0.000 0.996 55 L CA -1.156 53.691 54.840 0.011 0.000 0.822 55 L CB 2.058 44.125 42.059 0.013 0.000 1.256 55 L HN 0.389 nan 8.230 nan 0.000 0.413 56 V N 5.197 125.118 119.914 0.012 0.000 2.311 56 V HA 0.312 4.432 4.120 0.000 0.000 0.275 56 V C 0.141 176.244 176.094 0.014 0.000 1.022 56 V CA -0.397 61.910 62.300 0.012 0.000 0.830 56 V CB 1.285 33.115 31.823 0.011 0.000 1.012 56 V HN 0.502 nan 8.190 nan 0.000 0.452 57 L N 5.076 126.309 121.223 0.017 0.000 2.282 57 L HA 0.677 5.017 4.340 0.000 0.000 0.287 57 L C 0.605 177.487 176.870 0.020 0.000 1.075 57 L CA -0.124 54.729 54.840 0.022 0.000 0.839 57 L CB 0.791 42.868 42.059 0.030 0.000 1.219 57 L HN 0.676 nan 8.230 nan 0.000 0.434 58 A N 3.300 126.131 122.820 0.017 0.000 2.290 58 A HA 0.656 4.976 4.320 0.000 0.000 0.310 58 A C -0.494 177.099 177.584 0.015 0.000 1.202 58 A CA -0.278 51.767 52.037 0.013 0.000 0.837 58 A CB 0.847 19.853 19.000 0.009 0.000 1.139 58 A HN 0.709 nan 8.150 nan 0.000 0.509 59 D N 1.815 122.221 120.400 0.010 0.000 2.087 59 D HA -0.013 4.627 4.640 0.000 0.000 0.161 59 D C -1.964 174.332 176.300 -0.007 0.000 1.196 59 D CA -0.331 53.673 54.000 0.008 0.000 0.916 59 D CB 0.962 41.777 40.800 0.026 0.000 2.216 59 D HN 0.498 nan 8.370 nan 0.000 0.512 60 D N 3.405 123.800 120.400 -0.008 0.000 2.563 60 D HA 0.268 4.908 4.640 0.000 0.000 0.222 60 D C -0.915 175.372 176.300 -0.021 0.000 1.145 60 D CA 0.284 54.275 54.000 -0.015 0.000 1.001 60 D CB 0.167 40.962 40.800 -0.008 0.000 1.049 60 D HN 0.366 nan 8.370 nan 0.000 0.515 61 D N 1.193 121.566 120.400 -0.044 0.000 2.742 61 D HA 0.103 4.743 4.640 0.000 0.000 0.262 61 D C -1.501 174.707 176.300 -0.154 0.000 1.240 61 D CA -0.388 53.571 54.000 -0.068 0.000 0.752 61 D CB 1.729 42.505 40.800 -0.040 0.000 1.290 61 D HN 0.101 nan 8.370 nan 0.000 0.420 62 D N 0.247 120.502 120.400 -0.241 0.000 2.272 62 D HA 0.359 4.999 4.640 0.000 0.000 0.247 62 D C 0.315 176.213 176.300 -0.669 0.000 0.990 62 D CA -0.455 53.316 54.000 -0.383 0.000 0.931 62 D CB 1.996 42.621 40.800 -0.291 0.000 1.195 62 D HN 0.032 nan 8.370 nan 0.000 0.477 63 V N 1.556 121.110 119.914 -0.600 0.000 2.999 63 V HA 0.049 4.168 4.120 0.000 0.000 0.307 63 V C 0.046 175.804 176.094 -0.560 0.000 1.084 63 V CA 0.455 62.420 62.300 -0.560 0.000 1.155 63 V CB 0.376 31.906 31.823 -0.488 0.000 0.975 63 V HN 0.505 nan 8.190 nan 0.000 0.490 64 H N 2.395 121.428 119.070 -0.061 0.000 3.012 64 H HA 0.301 4.857 4.556 0.000 0.000 0.367 64 H C 0.379 175.705 175.328 -0.003 0.000 1.211 64 H CA -0.998 55.033 56.048 -0.029 0.000 1.139 64 H CB 1.784 31.535 29.762 -0.019 0.000 1.838 64 H HN 0.446 nan 8.280 nan 0.000 0.550 65 L N 1.942 123.247 121.223 0.136 0.000 2.043 65 L HA -0.221 4.119 4.340 0.000 0.000 0.212 65 L C 2.377 179.293 176.870 0.076 0.000 1.075 65 L CA 2.442 57.328 54.840 0.078 0.000 0.752 65 L CB -0.903 41.184 42.059 0.048 0.000 0.891 65 L HN 0.739 nan 8.230 nan 0.000 0.432 66 S N -0.075 115.672 115.700 0.079 0.000 2.368 66 S HA -0.310 4.160 4.470 0.000 0.000 0.226 66 S C 1.912 176.555 174.600 0.072 0.000 1.044 66 S CA 1.760 59.996 58.200 0.060 0.000 1.062 66 S CB -0.763 62.468 63.200 0.051 0.000 0.931 66 S HN 0.652 nan 8.310 nan 0.000 0.440 67 N N 2.664 121.428 118.700 0.108 0.000 2.021 67 N HA -0.113 4.627 4.740 0.000 0.000 0.198 67 N C 1.826 177.398 175.510 0.103 0.000 1.041 67 N CA 1.777 54.897 53.050 0.117 0.000 0.862 67 N CB -1.195 37.386 38.487 0.158 0.000 1.048 67 N HN 0.500 nan 8.380 nan 0.000 0.427 68 L N 1.075 122.362 121.223 0.107 0.000 2.408 68 L HA -0.245 4.095 4.340 0.000 0.000 0.220 68 L C 2.390 179.285 176.870 0.041 0.000 1.112 68 L CA 1.234 56.123 54.840 0.082 0.000 0.782 68 L CB -0.581 41.520 42.059 0.069 0.000 0.898 68 L HN 0.388 nan 8.230 nan 0.000 0.442 69 Q N 0.927 120.746 119.800 0.032 0.000 2.269 69 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 69 Q C 2.061 178.059 176.000 -0.004 0.000 0.946 69 Q CA 1.052 56.861 55.803 0.010 0.000 0.877 69 Q CB 0.325 29.065 28.738 0.004 0.000 0.963 69 Q HN 0.650 nan 8.270 nan 0.000 0.472 70 R N -0.742 119.757 120.500 -0.000 0.000 2.412 70 R HA 0.157 4.497 4.340 0.000 0.000 0.212 70 R C 0.066 176.346 176.300 -0.032 0.000 0.878 70 R CA -0.081 56.010 56.100 -0.016 0.000 1.022 70 R CB 0.014 30.305 30.300 -0.014 0.000 1.265 70 R HN 0.109 nan 8.270 nan 0.000 0.620 71 Q N 2.820 122.606 119.800 -0.024 0.000 2.678 71 Q HA 0.236 4.576 4.340 0.000 0.000 0.222 71 Q C 1.158 177.044 176.000 -0.191 0.000 1.281 71 Q CA -0.174 55.567 55.803 -0.104 0.000 0.994 71 Q CB 0.624 29.373 28.738 0.019 0.000 1.452 71 Q HN 0.408 nan 8.270 nan 0.000 0.570 72 I N -1.815 118.640 120.570 -0.192 0.000 2.850 72 I HA -0.196 3.974 4.170 0.000 0.000 0.266 72 I C 1.408 177.371 176.117 -0.257 0.000 1.257 72 I CA 0.688 61.883 61.300 -0.175 0.000 1.465 72 I CB -0.126 37.795 38.000 -0.131 0.000 1.091 72 I HN 0.340 nan 8.210 nan 0.000 0.467 73 L N 0.348 121.277 121.223 -0.489 0.000 2.554 73 L HA 0.355 4.695 4.340 0.000 0.000 0.226 73 L C 0.155 176.779 176.870 -0.410 0.000 1.137 73 L CA 0.891 55.414 54.840 -0.527 0.000 0.863 73 L CB -0.396 41.248 42.059 -0.693 0.000 0.985 73 L HN 0.123 nan 8.230 nan 0.000 0.451 74 F N -1.280 118.650 119.950 -0.035 0.000 2.575 74 F HA 0.598 5.125 4.527 0.000 0.000 0.330 74 F C 0.724 176.509 175.800 -0.025 0.000 1.056 74 F CA -0.844 57.137 58.000 -0.032 0.000 0.964 74 F CB 1.404 40.383 39.000 -0.035 0.000 1.258 74 F HN -0.174 nan 8.300 nan 0.000 0.484 75 T N -4.124 110.548 114.554 0.196 0.000 2.883 75 T HA 0.243 4.593 4.350 0.000 0.000 0.284 75 T C 0.822 175.565 174.700 0.073 0.000 1.041 75 T CA -0.095 62.062 62.100 0.096 0.000 1.007 75 T CB 1.264 70.167 68.868 0.058 0.000 1.220 75 T HN 0.726 nan 8.240 nan 0.000 0.552 76 T N -1.571 113.010 114.554 0.045 0.000 2.881 76 T HA -0.078 4.272 4.350 0.000 0.000 0.270 76 T C 1.260 175.970 174.700 0.015 0.000 1.068 76 T CA 1.207 63.325 62.100 0.030 0.000 1.131 76 T CB -0.727 68.155 68.868 0.023 0.000 0.871 76 T HN 0.746 nan 8.240 nan 0.000 0.479 77 E N 1.393 121.602 120.200 0.015 0.000 2.516 77 E HA -0.056 4.294 4.350 0.000 0.000 0.199 77 E C 0.707 177.301 176.600 -0.011 0.000 1.069 77 E CA 0.750 57.152 56.400 0.004 0.000 0.876 77 E CB -0.011 29.693 29.700 0.007 0.000 0.843 77 E HN 0.708 nan 8.360 nan 0.000 0.530 78 D N 0.029 120.416 120.400 -0.021 0.000 2.431 78 D HA 0.094 4.734 4.640 0.000 0.000 0.213 78 D C 1.622 177.855 176.300 -0.112 0.000 1.130 78 D CA -0.180 53.778 54.000 -0.069 0.000 0.834 78 D CB 0.187 40.931 40.800 -0.094 0.000 0.985 78 D HN 0.143 nan 8.370 nan 0.000 0.504 79 I N 1.194 121.723 120.570 -0.067 0.000 2.231 79 I HA -0.306 3.864 4.170 0.000 0.000 0.251 79 I C 1.261 177.325 176.117 -0.088 0.000 1.076 79 I CA 1.603 62.865 61.300 -0.064 0.000 1.347 79 I CB 0.138 38.134 38.000 -0.007 0.000 1.038 79 I HN -0.075 nan 8.210 nan 0.000 0.429 80 D N -0.563 119.790 120.400 -0.079 0.000 2.433 80 D HA 0.100 4.740 4.640 0.000 0.000 0.211 80 D C 0.492 176.724 176.300 -0.114 0.000 1.114 80 D CA 0.006 53.959 54.000 -0.077 0.000 0.837 80 D CB 0.450 41.235 40.800 -0.025 0.000 0.984 80 D HN 0.208 nan 8.370 nan 0.000 0.505 81 R N 1.937 122.354 120.500 -0.139 0.000 2.582 81 R HA 0.238 4.578 4.340 0.000 0.000 0.271 81 R C -2.298 173.881 176.300 -0.202 0.000 1.078 81 R CA -1.261 54.755 56.100 -0.141 0.000 1.127 81 R CB -0.092 30.130 30.300 -0.129 0.000 1.038 81 R HN 0.003 nan 8.270 nan 0.000 0.500 82 P HA 0.111 nan 4.420 nan 0.000 0.276 82 P C -0.267 176.902 177.300 -0.218 0.000 1.230 82 P CA -0.189 62.807 63.100 -0.174 0.000 0.776 82 P CB 0.916 32.554 31.700 -0.103 0.000 0.888 83 K N 1.723 121.962 120.400 -0.269 0.000 1.991 83 K HA -0.151 4.170 4.320 0.000 0.000 0.212 83 K C 2.312 178.878 176.600 -0.056 0.000 1.049 83 K CA 2.422 58.535 56.287 -0.290 0.000 0.932 83 K CB -0.738 31.639 32.500 -0.205 0.000 0.717 83 K HN 0.572 nan 8.250 nan 0.000 0.441 84 S N 1.219 116.907 115.700 -0.020 0.000 2.392 84 S HA -0.335 4.135 4.470 0.000 0.000 0.232 84 S C 2.192 176.799 174.600 0.011 0.000 1.041 84 S CA 1.832 60.042 58.200 0.016 0.000 1.026 84 S CB -0.430 62.772 63.200 0.003 0.000 0.845 84 S HN 0.406 nan 8.310 nan 0.000 0.465 85 Q N 0.750 120.538 119.800 -0.020 0.000 2.020 85 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 85 Q C 2.205 178.204 176.000 -0.002 0.000 0.974 85 Q CA 1.767 57.560 55.803 -0.017 0.000 0.829 85 Q CB -0.259 28.457 28.738 -0.036 0.000 0.894 85 Q HN 0.533 nan 8.270 nan 0.000 0.433 86 V N 0.893 120.792 119.914 -0.025 0.000 2.407 86 V HA -0.241 3.879 4.120 0.000 0.000 0.248 86 V C 2.351 178.527 176.094 0.138 0.000 1.055 86 V CA 1.841 64.151 62.300 0.016 0.000 1.049 86 V CB -0.623 31.141 31.823 -0.097 0.000 0.662 86 V HN 0.320 nan 8.190 nan 0.000 0.455 87 S N 0.186 116.009 115.700 0.205 0.000 2.344 87 S HA -0.314 4.156 4.470 0.000 0.000 0.217 87 S C 2.053 176.706 174.600 0.089 0.000 1.033 87 S CA 1.922 60.246 58.200 0.207 0.000 1.017 87 S CB -0.498 62.817 63.200 0.191 0.000 0.941 87 S HN 0.742 nan 8.310 nan 0.000 0.430 88 Q N 1.649 121.486 119.800 0.061 0.000 2.156 88 Q HA -0.274 4.066 4.340 0.000 0.000 0.211 88 Q C 1.869 177.886 176.000 0.027 0.000 0.995 88 Q CA 2.247 58.070 55.803 0.034 0.000 0.877 88 Q CB -0.651 28.101 28.738 0.023 0.000 0.920 88 Q HN 0.631 nan 8.270 nan 0.000 0.416 89 Q N -0.885 118.933 119.800 0.030 0.000 2.049 89 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 89 Q C 2.271 178.284 176.000 0.022 0.000 0.971 89 Q CA 1.361 57.177 55.803 0.022 0.000 0.833 89 Q CB -0.159 28.590 28.738 0.019 0.000 0.896 89 Q HN 0.294 nan 8.270 nan 0.000 0.434 90 R N 1.142 121.664 120.500 0.036 0.000 2.092 90 R HA -0.069 4.271 4.340 0.000 0.000 0.231 90 R C 1.889 178.190 176.300 0.001 0.000 1.119 90 R CA 1.232 57.346 56.100 0.023 0.000 0.970 90 R CB -0.503 29.820 30.300 0.040 0.000 0.864 90 R HN 0.228 nan 8.270 nan 0.000 0.440 91 L N -0.504 120.721 121.223 0.003 0.000 2.093 91 L HA -0.124 4.216 4.340 0.000 0.000 0.208 91 L C 2.059 178.928 176.870 -0.003 0.000 1.085 91 L CA 1.752 56.587 54.840 -0.009 0.000 0.755 91 L CB -0.564 41.493 42.059 -0.003 0.000 0.904 91 L HN 0.254 nan 8.230 nan 0.000 0.435 92 T N -0.853 113.704 114.554 0.005 0.000 2.788 92 T HA -0.217 4.133 4.350 0.000 0.000 0.268 92 T C 1.831 176.530 174.700 -0.001 0.000 1.044 92 T CA 1.181 63.284 62.100 0.005 0.000 1.139 92 T CB -0.140 68.732 68.868 0.007 0.000 0.867 92 T HN 0.403 nan 8.240 nan 0.000 0.454 93 Q N 0.073 119.871 119.800 -0.004 0.000 2.291 93 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 93 Q C 2.134 178.124 176.000 -0.016 0.000 0.976 93 Q CA 0.806 56.604 55.803 -0.009 0.000 0.875 93 Q CB -0.198 28.535 28.738 -0.008 0.000 0.927 93 Q HN 0.352 nan 8.270 nan 0.000 0.450 94 L N -0.161 121.051 121.223 -0.019 0.000 2.202 94 L HA 0.145 4.485 4.340 0.000 0.000 0.205 94 L C 0.114 176.971 176.870 -0.021 0.000 1.083 94 L CA 1.193 56.017 54.840 -0.027 0.000 0.790 94 L CB 0.560 42.598 42.059 -0.035 0.000 0.942 94 L HN 0.004 nan 8.230 nan 0.000 0.452 95 N N -1.051 117.646 118.700 -0.006 0.000 2.732 95 N HA 0.250 4.990 4.740 0.000 0.000 0.247 95 N C -2.429 173.090 175.510 0.015 0.000 1.305 95 N CA -1.080 51.974 53.050 0.007 0.000 0.762 95 N CB 1.424 39.934 38.487 0.039 0.000 1.361 95 N HN -0.081 nan 8.380 nan 0.000 0.545 96 P HA 0.094 nan 4.420 nan 0.000 0.229 96 P C 0.028 177.341 177.300 0.021 0.000 1.160 96 P CA 0.732 63.838 63.100 0.010 0.000 0.777 96 P CB 0.390 32.092 31.700 0.002 0.000 0.814 97 D N 0.069 120.487 120.400 0.030 0.000 2.323 97 D HA 0.089 4.729 4.640 0.000 0.000 0.239 97 D C 0.924 177.266 176.300 0.069 0.000 1.129 97 D CA 0.383 54.412 54.000 0.049 0.000 0.865 97 D CB -0.137 40.698 40.800 0.058 0.000 0.913 97 D HN 0.337 nan 8.370 nan 0.000 0.517 98 I N -2.926 117.678 120.570 0.056 0.000 3.042 98 I HA 0.420 4.590 4.170 0.000 0.000 0.310 98 I C -0.460 175.676 176.117 0.032 0.000 1.117 98 I CA -1.510 59.821 61.300 0.051 0.000 1.003 98 I CB 1.872 39.907 38.000 0.059 0.000 1.228 98 I HN -0.456 nan 8.210 nan 0.000 0.443 99 Q N 3.349 123.164 119.800 0.024 0.000 2.323 99 Q HA 0.494 4.834 4.340 0.000 0.000 0.257 99 Q C -1.579 174.431 176.000 0.016 0.000 1.022 99 Q CA 0.304 56.118 55.803 0.018 0.000 0.919 99 Q CB 0.561 29.307 28.738 0.014 0.000 1.220 99 Q HN 0.671 nan 8.270 nan 0.000 0.427 100 L N 4.273 125.505 121.223 0.016 0.000 2.324 100 L HA 0.443 4.783 4.340 0.000 0.000 0.274 100 L C -0.497 176.381 176.870 0.013 0.000 1.012 100 L CA -0.520 54.329 54.840 0.015 0.000 0.859 100 L CB 1.734 43.803 42.059 0.016 0.000 1.224 100 L HN 0.507 nan 8.230 nan 0.000 0.429 101 T N 2.531 117.092 114.554 0.012 0.000 2.743 101 T HA 0.580 4.929 4.350 0.000 0.000 0.292 101 T C 0.340 175.047 174.700 0.011 0.000 0.972 101 T CA -0.356 61.750 62.100 0.011 0.000 0.967 101 T CB 1.543 70.416 68.868 0.009 0.000 0.926 101 T HN 0.605 nan 8.240 nan 0.000 0.459 102 A N 3.660 126.487 122.820 0.010 0.000 2.287 102 A HA 0.816 5.136 4.320 0.000 0.000 0.273 102 A C -0.326 177.262 177.584 0.006 0.000 1.091 102 A CA -0.600 51.443 52.037 0.010 0.000 0.817 102 A CB 0.414 19.418 19.000 0.008 0.000 1.069 102 A HN 0.849 nan 8.150 nan 0.000 0.492 103 L N 1.243 122.469 121.223 0.005 0.000 2.549 103 L HA 0.224 4.564 4.340 0.000 0.000 0.260 103 L C 0.753 177.621 176.870 -0.002 0.000 1.109 103 L CA -0.065 54.776 54.840 0.002 0.000 0.900 103 L CB 1.409 43.471 42.059 0.005 0.000 1.119 103 L HN 1.071 nan 8.230 nan 0.000 0.471 104 Q N 1.463 121.258 119.800 -0.008 0.000 2.515 104 Q HA -0.077 4.263 4.340 0.000 0.000 0.212 104 Q C 0.726 176.719 176.000 -0.013 0.000 0.970 104 Q CA 0.633 56.427 55.803 -0.015 0.000 0.941 104 Q CB 0.456 29.182 28.738 -0.020 0.000 0.998 104 Q HN 0.749 nan 8.270 nan 0.000 0.518 105 Q N -0.449 119.347 119.800 -0.007 0.000 2.173 105 Q HA 0.284 4.624 4.340 0.000 0.000 0.186 105 Q C -0.600 175.397 176.000 -0.004 0.000 1.018 105 Q CA -0.962 54.837 55.803 -0.006 0.000 1.064 105 Q CB 0.661 29.397 28.738 -0.003 0.000 1.130 105 Q HN -0.040 nan 8.270 nan 0.000 0.553 106 R N 0.773 121.272 120.500 -0.003 0.000 2.409 106 R HA 0.387 4.727 4.340 0.000 0.000 0.313 106 R C -1.116 175.183 176.300 -0.001 0.000 0.953 106 R CA -0.499 55.599 56.100 -0.002 0.000 0.849 106 R CB 0.724 31.022 30.300 -0.002 0.000 1.171 106 R HN 0.696 nan 8.270 nan 0.000 0.458 107 L N 3.771 124.993 121.223 -0.000 0.000 2.456 107 L HA 0.335 4.675 4.340 0.000 0.000 0.272 107 L C -0.043 176.827 176.870 -0.000 0.000 1.189 107 L CA 0.343 55.183 54.840 0.001 0.000 0.846 107 L CB 1.221 43.282 42.059 0.002 0.000 1.111 107 L HN 0.767 nan 8.230 nan 0.000 0.475 108 T N 0.243 114.798 114.554 0.001 0.000 2.749 108 T HA 0.443 4.793 4.350 0.000 0.000 0.310 108 T C 0.486 175.187 174.700 0.003 0.000 1.496 108 T CA -0.093 62.007 62.100 0.001 0.000 1.006 108 T CB 1.415 70.283 68.868 0.000 0.000 1.457 108 T HN 0.938 nan 8.240 nan 0.000 0.497 109 G N 1.469 110.271 108.800 0.003 0.000 2.686 109 G HA2 -0.362 3.598 3.960 0.000 0.000 0.359 109 G HA3 -0.362 3.598 3.960 0.000 0.000 0.359 109 G C 1.014 175.918 174.900 0.005 0.000 1.222 109 G CA 1.458 46.560 45.100 0.004 0.000 0.956 109 G HN 0.744 nan 8.290 nan 0.000 0.565 110 E N 0.710 120.914 120.200 0.005 0.000 2.047 110 E HA -0.032 4.318 4.350 0.000 0.000 0.191 110 E C 3.078 179.682 176.600 0.007 0.000 0.987 110 E CA 1.620 58.024 56.400 0.007 0.000 0.799 110 E CB -1.000 28.703 29.700 0.006 0.000 0.752 110 E HN 0.742 nan 8.360 nan 0.000 0.449 111 A N 1.161 123.984 122.820 0.006 0.000 1.986 111 A HA -0.201 4.119 4.320 0.000 0.000 0.220 111 A C 2.239 179.827 177.584 0.007 0.000 1.171 111 A CA 1.515 53.555 52.037 0.006 0.000 0.640 111 A CB -0.528 18.474 19.000 0.004 0.000 0.811 111 A HN 0.239 nan 8.150 nan 0.000 0.451 112 L N -0.629 120.598 121.223 0.007 0.000 2.049 112 L HA -0.003 4.337 4.340 0.000 0.000 0.203 112 L C 2.234 179.112 176.870 0.013 0.000 1.074 112 L CA 2.086 56.931 54.840 0.008 0.000 0.749 112 L CB -0.450 41.613 42.059 0.006 0.000 0.907 112 L HN 0.297 nan 8.230 nan 0.000 0.439 113 K N -0.147 120.261 120.400 0.013 0.000 2.113 113 K HA -0.193 4.127 4.320 0.000 0.000 0.208 113 K C 1.745 178.357 176.600 0.019 0.000 1.047 113 K CA 1.715 58.012 56.287 0.018 0.000 0.928 113 K CB -0.414 32.095 32.500 0.016 0.000 0.716 113 K HN 0.456 nan 8.250 nan 0.000 0.446 114 D N 0.802 121.211 120.400 0.015 0.000 2.078 114 D HA -0.160 4.480 4.640 0.000 0.000 0.193 114 D C 2.015 178.324 176.300 0.016 0.000 0.990 114 D CA 1.511 55.520 54.000 0.015 0.000 0.827 114 D CB -0.299 40.508 40.800 0.011 0.000 0.975 114 D HN 0.199 nan 8.370 nan 0.000 0.451 115 A N 1.049 123.878 122.820 0.014 0.000 1.917 115 A HA -0.179 4.141 4.320 0.000 0.000 0.219 115 A C 2.610 180.206 177.584 0.019 0.000 1.182 115 A CA 1.529 53.575 52.037 0.015 0.000 0.633 115 A CB -0.912 18.095 19.000 0.013 0.000 0.819 115 A HN 0.157 nan 8.150 nan 0.000 0.448 116 V N -0.401 119.528 119.914 0.024 0.000 2.407 116 V HA -0.228 3.892 4.120 0.000 0.000 0.248 116 V C 3.016 179.132 176.094 0.036 0.000 1.055 116 V CA 1.869 64.189 62.300 0.033 0.000 1.049 116 V CB -1.147 30.700 31.823 0.040 0.000 0.662 116 V HN 0.660 nan 8.190 nan 0.000 0.455 117 A N 0.184 123.023 122.820 0.032 0.000 1.835 117 A HA -0.166 4.154 4.320 0.000 0.000 0.215 117 A C 1.789 179.388 177.584 0.024 0.000 1.199 117 A CA 1.147 53.202 52.037 0.031 0.000 0.615 117 A CB -0.434 18.582 19.000 0.026 0.000 0.838 117 A HN 0.516 nan 8.150 nan 0.000 0.444 118 R N 0.353 120.864 120.500 0.019 0.000 3.688 118 R HA 0.448 4.788 4.340 0.000 0.000 0.194 118 R C -0.664 175.645 176.300 0.014 0.000 1.677 118 R CA 0.517 56.625 56.100 0.015 0.000 1.351 118 R CB -0.565 29.742 30.300 0.012 0.000 1.338 118 R HN 0.535 nan 8.270 nan 0.000 0.731 119 A N 0.773 123.603 122.820 0.016 0.000 2.590 119 A HA 0.118 4.438 4.320 0.000 0.000 0.309 119 A C -0.424 177.168 177.584 0.014 0.000 1.039 119 A CA -0.917 51.128 52.037 0.014 0.000 0.824 119 A CB 0.982 19.994 19.000 0.019 0.000 1.247 119 A HN 0.359 nan 8.150 nan 0.000 0.394 120 D N 0.294 120.698 120.400 0.006 0.000 2.103 120 D HA 0.082 4.722 4.640 0.000 0.000 0.199 120 D C 0.573 176.875 176.300 0.003 0.000 0.978 120 D CA 1.854 55.854 54.000 -0.000 0.000 0.829 120 D CB 0.258 41.053 40.800 -0.009 0.000 0.981 120 D HN 0.339 nan 8.370 nan 0.000 0.464 121 V N 1.006 120.925 119.914 0.007 0.000 2.789 121 V HA 0.325 4.445 4.120 0.000 0.000 0.311 121 V C -0.286 175.821 176.094 0.022 0.000 1.073 121 V CA -0.833 61.475 62.300 0.014 0.000 0.921 121 V CB 2.968 34.794 31.823 0.004 0.000 1.009 121 V HN -0.215 nan 8.190 nan 0.000 0.426 122 V N 5.003 124.938 119.914 0.035 0.000 2.448 122 V HA 0.493 4.613 4.120 0.000 0.000 0.295 122 V C -0.380 175.730 176.094 0.028 0.000 1.025 122 V CA -0.544 61.775 62.300 0.032 0.000 0.859 122 V CB 1.794 33.642 31.823 0.042 0.000 0.988 122 V HN 0.616 nan 8.190 nan 0.000 0.431 123 L N 3.633 124.866 121.223 0.017 0.000 2.262 123 L HA 0.425 4.765 4.340 0.000 0.000 0.288 123 L C -0.177 176.692 176.870 -0.002 0.000 1.035 123 L CA -0.430 54.417 54.840 0.012 0.000 0.820 123 L CB 1.379 43.446 42.059 0.014 0.000 1.204 123 L HN 0.690 nan 8.230 nan 0.000 0.424 124 D N 2.710 123.099 120.400 -0.017 0.000 2.402 124 D HA 0.107 4.747 4.640 0.000 0.000 0.235 124 D C 0.076 176.351 176.300 -0.042 0.000 1.226 124 D CA -0.188 53.784 54.000 -0.046 0.000 0.918 124 D CB 0.544 41.284 40.800 -0.099 0.000 1.043 124 D HN 0.437 nan 8.370 nan 0.000 0.506 125 C N 3.451 122.736 119.300 -0.026 0.000 2.742 125 C HA 0.245 4.705 4.460 0.000 0.000 0.283 125 C C 0.479 175.458 174.990 -0.018 0.000 1.451 125 C CA -0.428 58.580 59.018 -0.016 0.000 1.785 125 C CB -1.384 26.356 27.740 -0.001 0.000 2.664 125 C HN 0.706 nan 8.230 nan 0.000 0.544 126 T N -2.442 112.092 114.554 -0.034 0.000 2.781 126 T HA 0.201 4.551 4.350 0.000 0.000 0.305 126 T C 0.197 174.868 174.700 -0.049 0.000 1.001 126 T CA -0.059 62.021 62.100 -0.032 0.000 0.950 126 T CB 0.832 69.678 68.868 -0.036 0.000 0.955 126 T HN 0.216 nan 8.240 nan 0.000 0.471 127 D N 3.035 123.413 120.400 -0.036 0.000 2.488 127 D HA -0.037 4.603 4.640 0.000 0.000 0.260 127 D C 0.120 176.386 176.300 -0.057 0.000 1.273 127 D CA 0.130 54.102 54.000 -0.047 0.000 0.912 127 D CB -0.181 40.602 40.800 -0.028 0.000 0.982 127 D HN 0.674 nan 8.370 nan 0.000 0.492 128 N N 0.649 119.312 118.700 -0.061 0.000 2.476 128 N HA 0.033 4.773 4.740 0.000 0.000 0.257 128 N C 0.821 176.285 175.510 -0.077 0.000 0.970 128 N CA -0.501 52.514 53.050 -0.059 0.000 0.938 128 N CB 1.079 39.543 38.487 -0.038 0.000 1.144 128 N HN -0.210 nan 8.380 nan 0.000 0.500 129 M N 4.193 123.740 119.600 -0.089 0.000 2.331 129 M HA -0.103 4.377 4.480 0.000 0.000 0.260 129 M C 1.231 177.510 176.300 -0.036 0.000 1.072 129 M CA 1.901 57.147 55.300 -0.090 0.000 1.065 129 M CB -0.517 32.006 32.600 -0.128 0.000 1.392 129 M HN 0.665 nan 8.290 nan 0.000 0.427 130 A N -1.270 121.531 122.820 -0.032 0.000 1.835 130 A HA -0.054 4.266 4.320 0.000 0.000 0.213 130 A C 2.142 179.717 177.584 -0.014 0.000 1.210 130 A CA 1.893 53.922 52.037 -0.013 0.000 0.605 130 A CB -1.331 17.662 19.000 -0.012 0.000 0.860 130 A HN 0.501 nan 8.150 nan 0.000 0.447 131 T N -0.218 114.320 114.554 -0.026 0.000 2.653 131 T HA -0.238 4.112 4.350 0.000 0.000 0.268 131 T C 2.039 176.714 174.700 -0.042 0.000 1.035 131 T CA 1.828 63.911 62.100 -0.028 0.000 1.154 131 T CB -0.335 68.514 68.868 -0.031 0.000 0.862 131 T HN 0.476 nan 8.240 nan 0.000 0.441 132 R N 0.542 120.997 120.500 -0.075 0.000 2.112 132 R HA -0.180 4.160 4.340 0.000 0.000 0.242 132 R C 2.717 178.972 176.300 -0.074 0.000 1.137 132 R CA 1.666 57.679 56.100 -0.144 0.000 0.944 132 R CB -0.192 29.967 30.300 -0.235 0.000 0.857 132 R HN 0.328 nan 8.270 nan 0.000 0.435 133 Q N -0.063 119.750 119.800 0.021 0.000 2.124 133 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 133 Q C 1.882 177.906 176.000 0.040 0.000 0.977 133 Q CA 1.663 57.521 55.803 0.093 0.000 0.850 133 Q CB -0.122 28.672 28.738 0.093 0.000 0.901 133 Q HN 0.531 nan 8.270 nan 0.000 0.429 134 E N 0.180 120.386 120.200 0.011 0.000 2.072 134 E HA -0.112 4.238 4.350 0.000 0.000 0.190 134 E C 2.064 178.662 176.600 -0.003 0.000 0.982 134 E CA 0.504 56.906 56.400 0.003 0.000 0.803 134 E CB -0.012 29.688 29.700 -0.001 0.000 0.755 134 E HN 0.288 nan 8.360 nan 0.000 0.453 135 I N 1.268 121.831 120.570 -0.012 0.000 2.127 135 I HA -0.309 3.861 4.170 0.000 0.000 0.241 135 I C 2.470 178.583 176.117 -0.007 0.000 1.075 135 I CA 1.499 62.793 61.300 -0.011 0.000 1.334 135 I CB -0.511 37.473 38.000 -0.027 0.000 1.040 135 I HN 0.222 nan 8.210 nan 0.000 0.405 136 N N 0.995 119.687 118.700 -0.013 0.000 2.137 136 N HA -0.217 4.523 4.740 0.000 0.000 0.190 136 N C 1.711 177.175 175.510 -0.076 0.000 1.017 136 N CA 1.728 54.767 53.050 -0.019 0.000 0.859 136 N CB -0.050 38.476 38.487 0.066 0.000 1.002 136 N HN 0.388 nan 8.380 nan 0.000 0.428 137 A N 0.007 122.801 122.820 -0.043 0.000 1.872 137 A HA 0.153 4.473 4.320 0.000 0.000 0.214 137 A C 2.347 179.905 177.584 -0.043 0.000 1.187 137 A CA 1.643 53.645 52.037 -0.057 0.000 0.614 137 A CB -1.200 17.785 19.000 -0.026 0.000 0.826 137 A HN 0.437 nan 8.150 nan 0.000 0.442 138 A N -0.993 121.820 122.820 -0.012 0.000 1.873 138 A HA -0.159 4.161 4.320 0.000 0.000 0.215 138 A C 2.280 179.889 177.584 0.041 0.000 1.186 138 A CA 1.614 53.659 52.037 0.013 0.000 0.616 138 A CB -1.323 17.688 19.000 0.018 0.000 0.823 138 A HN 0.578 nan 8.150 nan 0.000 0.442 139 C N -1.088 118.244 119.300 0.053 0.000 2.411 139 C HA -0.063 4.397 4.460 0.000 0.000 0.279 139 C C 2.699 177.836 174.990 0.245 0.000 1.288 139 C CA 1.253 60.363 59.018 0.153 0.000 1.764 139 C CB -1.107 26.746 27.740 0.188 0.000 1.974 139 C HN 0.461 nan 8.230 nan 0.000 0.498 140 V N 0.637 120.537 119.914 -0.022 0.000 2.788 140 V HA -0.032 4.088 4.120 0.000 0.000 0.251 140 V C 2.550 178.678 176.094 0.058 0.000 1.068 140 V CA 1.671 63.870 62.300 -0.169 0.000 1.090 140 V CB -1.006 30.407 31.823 -0.684 0.000 0.710 140 V HN 0.558 nan 8.190 nan 0.000 0.467 141 A N 0.044 122.883 122.820 0.031 0.000 1.873 141 A HA -0.029 4.291 4.320 0.000 0.000 0.215 141 A C 1.826 179.467 177.584 0.094 0.000 1.186 141 A CA 1.384 53.450 52.037 0.048 0.000 0.616 141 A CB -0.367 18.647 19.000 0.024 0.000 0.823 141 A HN 0.496 nan 8.150 nan 0.000 0.442 142 L N 0.418 121.708 121.223 0.112 0.000 2.851 142 L HA 0.127 4.467 4.340 0.000 0.000 0.237 142 L C -0.314 176.647 176.870 0.152 0.000 1.257 142 L CA -0.421 54.484 54.840 0.109 0.000 1.061 142 L CB -0.477 41.630 42.059 0.080 0.000 1.372 142 L HN 0.315 nan 8.230 nan 0.000 0.493 143 N N 0.891 119.741 118.700 0.249 0.000 2.712 143 N HA -0.172 4.568 4.740 0.000 0.000 0.263 143 N C -0.104 175.500 175.510 0.158 0.000 0.954 143 N CA 1.043 54.274 53.050 0.301 0.000 0.812 143 N CB -0.951 37.635 38.487 0.166 0.000 0.912 143 N HN 0.273 nan 8.380 nan 0.000 0.551 144 T N 1.147 115.839 114.554 0.230 0.000 2.770 144 T HA 0.353 4.703 4.350 0.000 0.000 0.283 144 T C -2.266 172.532 174.700 0.162 0.000 0.988 144 T CA -1.269 60.908 62.100 0.129 0.000 0.957 144 T CB 2.075 71.011 68.868 0.113 0.000 0.930 144 T HN -0.060 nan 8.240 nan 0.000 0.443 145 P HA 0.142 nan 4.420 nan 0.000 0.265 145 P C -1.016 176.357 177.300 0.121 0.000 1.187 145 P CA -0.433 62.669 63.100 0.004 0.000 0.766 145 P CB 0.406 32.071 31.700 -0.059 0.000 0.820 146 L N 4.955 126.295 121.223 0.194 0.000 2.381 146 L HA 0.513 4.853 4.340 0.000 0.000 0.274 146 L C -1.169 175.772 176.870 0.119 0.000 0.988 146 L CA -0.286 54.653 54.840 0.165 0.000 0.824 146 L CB 1.036 43.223 42.059 0.213 0.000 1.263 146 L HN 0.237 nan 8.230 nan 0.000 0.410 147 I N 4.356 124.966 120.570 0.068 0.000 2.355 147 I HA 0.393 4.563 4.170 0.000 0.000 0.288 147 I C -0.086 176.050 176.117 0.031 0.000 0.999 147 I CA -0.287 61.045 61.300 0.054 0.000 1.163 147 I CB 1.773 39.795 38.000 0.037 0.000 1.316 147 I HN 0.628 nan 8.210 nan 0.000 0.454 148 T N 4.881 119.452 114.554 0.029 0.000 2.908 148 T HA 0.892 5.242 4.350 0.000 0.000 0.290 148 T C -0.731 173.976 174.700 0.012 0.000 1.034 148 T CA -0.328 61.758 62.100 -0.024 0.000 1.010 148 T CB 1.744 70.534 68.868 -0.129 0.000 1.068 148 T HN 0.724 nan 8.240 nan 0.000 0.481 149 A N 2.091 124.907 122.820 -0.006 0.000 2.552 149 A HA 0.951 5.271 4.320 0.000 0.000 0.288 149 A C -0.911 176.681 177.584 0.012 0.000 1.193 149 A CA -0.716 51.342 52.037 0.036 0.000 0.713 149 A CB 1.519 20.552 19.000 0.056 0.000 1.305 149 A HN 0.967 nan 8.150 nan 0.000 0.424 150 S N -1.700 114.025 115.700 0.041 0.000 2.587 150 S HA 0.819 5.289 4.470 0.000 0.000 0.269 150 S C -1.140 173.486 174.600 0.042 0.000 1.154 150 S CA 0.045 58.258 58.200 0.022 0.000 0.824 150 S CB 1.819 65.031 63.200 0.020 0.000 1.118 150 S HN 2.274 nan 8.310 nan 0.000 0.462 151 A N 1.297 124.131 122.820 0.024 0.000 2.512 151 A HA 0.628 4.948 4.320 0.000 0.000 0.290 151 A C -1.680 175.907 177.584 0.005 0.000 1.041 151 A CA -0.479 51.574 52.037 0.026 0.000 0.911 151 A CB 0.672 19.692 19.000 0.032 0.000 1.407 151 A HN 0.715 nan 8.150 nan 0.000 0.398 152 V N 2.698 122.615 119.914 0.006 0.000 2.483 152 V HA 0.759 4.879 4.120 0.000 0.000 0.297 152 V C 1.190 177.283 176.094 -0.001 0.000 1.027 152 V CA 0.589 62.889 62.300 -0.000 0.000 0.855 152 V CB 0.623 32.454 31.823 0.013 0.000 0.995 152 V HN 2.466 nan 8.190 nan 0.000 0.424 153 G N 4.413 113.198 108.800 -0.026 0.000 2.677 153 G HA2 -0.353 3.607 3.960 0.000 0.000 0.321 153 G HA3 -0.353 3.607 3.960 0.000 0.000 0.321 153 G C 0.360 175.186 174.900 -0.122 0.000 1.181 153 G CA 1.356 46.441 45.100 -0.024 0.000 0.965 153 G HN 0.649 nan 8.290 nan 0.000 0.548 154 F N 3.168 123.071 119.950 -0.078 0.000 2.682 154 F HA 0.497 5.024 4.527 -0.000 0.000 0.308 154 F C 1.597 177.266 175.800 -0.219 0.000 1.093 154 F CA 0.474 58.394 58.000 -0.133 0.000 1.244 154 F CB 1.193 40.100 39.000 -0.155 0.000 1.052 154 F HN 0.593 nan 8.300 nan 0.000 0.573 155 G N 0.083 108.879 108.800 -0.007 0.000 2.416 155 G HA2 0.531 4.491 3.960 0.000 0.000 0.324 155 G HA3 0.531 4.491 3.960 0.000 0.000 0.324 155 G C -0.320 174.571 174.900 -0.015 0.000 1.194 155 G CA -0.513 44.538 45.100 -0.082 0.000 0.922 155 G HN 0.203 nan 8.290 nan 0.000 0.467 156 G N -0.092 108.716 108.800 0.013 0.000 2.552 156 G HA2 0.665 4.625 3.960 0.000 0.000 0.324 156 G HA3 0.665 4.625 3.960 0.000 0.000 0.324 156 G C -0.882 174.081 174.900 0.105 0.000 1.217 156 G CA -0.510 44.644 45.100 0.090 0.000 0.989 156 G HN 0.620 nan 8.290 nan 0.000 0.490 157 Q N -1.028 118.856 119.800 0.139 0.000 2.309 157 Q HA 0.522 4.862 4.340 0.000 0.000 0.273 157 Q C -2.092 174.021 176.000 0.189 0.000 1.040 157 Q CA -0.707 55.202 55.803 0.177 0.000 0.834 157 Q CB 2.890 31.734 28.738 0.176 0.000 1.345 157 Q HN 0.423 nan 8.270 nan 0.000 0.414 158 L N 2.644 124.001 121.223 0.222 0.000 2.409 158 L HA 0.715 5.055 4.340 0.000 0.000 0.262 158 L C -1.837 175.140 176.870 0.179 0.000 0.992 158 L CA -0.226 54.728 54.840 0.190 0.000 0.817 158 L CB 2.349 44.533 42.059 0.209 0.000 1.350 158 L HN 0.809 nan 8.230 nan 0.000 0.411 159 M N 4.037 123.725 119.600 0.148 0.000 2.322 159 M HA 0.490 4.970 4.480 0.000 0.000 0.285 159 M C -1.757 174.617 176.300 0.124 0.000 1.119 159 M CA -0.605 54.787 55.300 0.153 0.000 0.953 159 M CB 2.433 35.157 32.600 0.206 0.000 1.701 159 M HN 0.285 nan 8.290 nan 0.000 0.479 160 V N 5.342 125.323 119.914 0.112 0.000 2.326 160 V HA 0.466 4.586 4.120 0.000 0.000 0.281 160 V C -0.624 175.543 176.094 0.121 0.000 1.015 160 V CA -0.509 61.846 62.300 0.091 0.000 0.823 160 V CB 1.243 33.094 31.823 0.046 0.000 1.009 160 V HN 0.674 nan 8.190 nan 0.000 0.436 161 L N 5.440 126.772 121.223 0.183 0.000 2.287 161 L HA 0.721 5.061 4.340 0.000 0.000 0.287 161 L C 0.442 177.388 176.870 0.127 0.000 1.022 161 L CA -0.220 54.803 54.840 0.305 0.000 0.814 161 L CB 1.771 44.151 42.059 0.535 0.000 1.217 161 L HN 0.710 nan 8.230 nan 0.000 0.420 162 T N -0.692 113.750 114.554 -0.186 0.000 2.908 162 T HA 0.444 4.794 4.350 0.000 0.000 0.290 162 T C -2.158 171.750 174.700 -1.319 0.000 1.034 162 T CA -2.135 59.594 62.100 -0.618 0.000 1.010 162 T CB 2.170 70.849 68.868 -0.316 0.000 1.068 162 T HN 0.168 nan 8.240 nan 0.000 0.481 163 P HA -0.235 nan 4.420 nan 0.000 0.227 163 P C -1.235 175.453 177.300 -1.020 0.000 1.141 163 P CA 2.265 64.560 63.100 -1.341 0.000 0.964 163 P CB -1.136 30.234 31.700 -0.550 0.000 0.784 164 P HA -0.187 nan 4.420 nan 0.000 0.220 164 P C 0.011 177.291 177.300 -0.033 0.000 1.144 164 P CA 1.434 64.415 63.100 -0.197 0.000 0.800 164 P CB -0.689 30.940 31.700 -0.119 0.000 0.772 165 W N -0.853 120.460 121.300 0.021 0.000 4.973 165 W HA -0.228 4.432 4.660 0.000 0.000 0.350 165 W C 1.465 177.998 176.519 0.023 0.000 1.280 165 W CA 0.358 57.719 57.345 0.026 0.000 0.854 165 W CB -2.733 26.744 29.460 0.027 0.000 2.367 165 W HN 0.162 nan 8.180 nan 0.000 1.511 166 E N 1.201 121.506 120.200 0.175 0.000 2.035 166 E HA -0.300 4.050 4.350 0.000 0.000 0.204 166 E C 2.021 178.693 176.600 0.120 0.000 1.025 166 E CA 2.110 58.580 56.400 0.116 0.000 0.835 166 E CB -0.123 29.611 29.700 0.057 0.000 0.764 166 E HN 0.380 nan 8.360 nan 0.000 0.457 167 Q N 0.210 120.084 119.800 0.124 0.000 2.399 167 Q HA 0.292 4.632 4.340 0.000 0.000 0.307 167 Q C 0.350 176.422 176.000 0.121 0.000 0.933 167 Q CA 0.406 56.271 55.803 0.103 0.000 0.995 167 Q CB 0.583 29.370 28.738 0.081 0.000 1.191 167 Q HN 0.352 nan 8.270 nan 0.000 0.426 168 G N 0.593 109.478 108.800 0.143 0.000 2.661 168 G HA2 -0.182 3.778 3.960 0.000 0.000 0.685 168 G HA3 -0.182 3.778 3.960 0.000 0.000 0.685 168 G C -0.156 174.824 174.900 0.134 0.000 1.298 168 G CA -0.640 44.525 45.100 0.107 0.000 0.855 168 G HN 0.782 nan 8.290 nan 0.000 0.560 169 C N -2.285 117.026 119.300 0.018 0.000 2.857 169 C HA 0.831 5.291 4.460 0.000 0.000 0.397 169 C C 1.534 176.566 174.990 0.069 0.000 1.558 169 C CA -0.144 58.838 59.018 -0.061 0.000 1.694 169 C CB 0.711 28.299 27.740 -0.253 0.000 2.120 169 C HN 1.298 nan 8.230 nan 0.000 0.475 170 Y N 0.700 120.986 120.300 -0.023 0.000 2.457 170 Y HA 0.179 4.729 4.550 0.000 0.000 0.292 170 Y C 2.639 178.592 175.900 0.088 0.000 1.125 170 Y CA 1.466 59.603 58.100 0.062 0.000 1.254 170 Y CB -0.277 38.216 38.460 0.055 0.000 1.012 170 Y HN 0.643 nan 8.280 nan 0.000 0.555 171 R N -1.882 118.608 120.500 -0.017 0.000 2.100 171 R HA -0.062 4.278 4.340 0.000 0.000 0.220 171 R C 2.244 178.498 176.300 -0.076 0.000 1.091 171 R CA 1.162 57.231 56.100 -0.051 0.000 0.986 171 R CB -0.795 29.497 30.300 -0.014 0.000 0.888 171 R HN 0.263 nan 8.270 nan 0.000 0.444 172 C N 0.764 120.027 119.300 -0.063 0.000 2.400 172 C HA -0.085 4.375 4.460 0.000 0.000 0.291 172 C C 2.246 177.184 174.990 -0.088 0.000 1.372 172 C CA 0.566 59.550 59.018 -0.057 0.000 1.800 172 C CB -0.910 26.813 27.740 -0.029 0.000 1.869 172 C HN 0.413 nan 8.230 nan 0.000 0.533 173 L N -2.135 119.010 121.223 -0.130 0.000 2.347 173 L HA 0.401 4.741 4.340 0.000 0.000 0.196 173 L C 0.930 177.629 176.870 -0.285 0.000 1.072 173 L CA 1.196 55.918 54.840 -0.196 0.000 0.817 173 L CB -0.292 41.669 42.059 -0.163 0.000 1.029 173 L HN 0.364 nan 8.230 nan 0.000 0.478 188 G N -0.357 108.441 108.800 -0.003 0.000 2.410 188 G HA2 0.631 4.591 3.960 0.000 0.000 0.330 188 G HA3 0.631 4.591 3.960 0.000 0.000 0.330 188 G C -0.800 174.079 174.900 -0.034 0.000 1.142 188 G CA -0.526 44.566 45.100 -0.014 0.000 0.902 188 G HN 0.792 nan 8.290 nan 0.000 0.491 189 V N 0.806 120.683 119.914 -0.061 0.000 2.932 189 V HA 0.339 4.459 4.120 0.000 0.000 0.307 189 V C -0.114 175.882 176.094 -0.164 0.000 1.147 189 V CA -0.791 61.447 62.300 -0.103 0.000 0.951 189 V CB 1.922 33.706 31.823 -0.064 0.000 1.031 189 V HN 0.644 nan 8.190 nan 0.000 0.426 190 V N 3.082 122.825 119.914 -0.285 0.000 2.583 190 V HA 0.363 4.483 4.120 0.000 0.000 0.287 190 V C 1.613 177.601 176.094 -0.176 0.000 1.051 190 V CA 0.996 63.089 62.300 -0.344 0.000 1.010 190 V CB 1.079 32.500 31.823 -0.671 0.000 0.988 190 V HN 1.083 nan 8.190 nan 0.000 0.478 191 G N 5.445 114.173 108.800 -0.119 0.000 2.639 191 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 191 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 191 G C -0.458 174.421 174.900 -0.034 0.000 1.267 191 G CA 1.245 46.309 45.100 -0.059 0.000 0.801 191 G HN 0.714 nan 8.290 nan 0.000 0.592 192 P HA -0.102 nan 4.420 nan 0.000 0.217 192 P C 2.092 179.429 177.300 0.063 0.000 1.148 192 P CA 1.231 64.350 63.100 0.030 0.000 0.834 192 P CB -0.145 31.583 31.700 0.048 0.000 0.783 193 V N -0.526 119.411 119.914 0.038 0.000 2.343 193 V HA -0.212 3.908 4.120 0.000 0.000 0.247 193 V C 2.446 178.595 176.094 0.092 0.000 1.051 193 V CA 2.182 64.548 62.300 0.109 0.000 1.036 193 V CB -1.418 30.414 31.823 0.015 0.000 0.654 193 V HN 0.033 nan 8.190 nan 0.000 0.451 194 V N 0.331 120.265 119.914 0.035 0.000 2.358 194 V HA -0.022 4.098 4.120 0.000 0.000 0.246 194 V C 2.595 178.719 176.094 0.050 0.000 1.047 194 V CA 1.822 64.144 62.300 0.037 0.000 1.035 194 V CB -1.917 29.912 31.823 0.010 0.000 0.658 194 V HN 0.453 nan 8.190 nan 0.000 0.452 195 G N 0.816 109.642 108.800 0.043 0.000 2.514 195 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 195 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 195 G C 1.639 176.584 174.900 0.075 0.000 1.198 195 G CA 1.710 46.842 45.100 0.054 0.000 0.780 195 G HN 0.373 nan 8.290 nan 0.000 0.565 196 V N 1.248 121.208 119.914 0.076 0.000 2.250 196 V HA -0.288 3.832 4.120 0.000 0.000 0.250 196 V C 3.037 179.184 176.094 0.089 0.000 1.060 196 V CA 2.256 64.595 62.300 0.065 0.000 1.030 196 V CB -0.436 31.404 31.823 0.028 0.000 0.643 196 V HN 0.312 nan 8.190 nan 0.000 0.445 197 M N 0.130 119.798 119.600 0.113 0.000 2.108 197 M HA -0.116 4.364 4.480 0.000 0.000 0.261 197 M C 2.318 178.671 176.300 0.088 0.000 1.066 197 M CA 2.246 57.623 55.300 0.127 0.000 1.107 197 M CB -1.989 30.683 32.600 0.120 0.000 1.356 197 M HN 0.461 nan 8.290 nan 0.000 0.406 198 G N -0.329 108.515 108.800 0.072 0.000 2.414 198 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 198 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 198 G C 1.530 176.476 174.900 0.077 0.000 1.188 198 G CA 1.468 46.606 45.100 0.063 0.000 0.783 198 G HN 0.418 nan 8.290 nan 0.000 0.537 199 T N 1.632 116.244 114.554 0.096 0.000 2.665 199 T HA -0.092 4.258 4.350 0.000 0.000 0.268 199 T C 2.386 177.082 174.700 -0.007 0.000 1.035 199 T CA 1.025 63.176 62.100 0.085 0.000 1.151 199 T CB -0.270 68.620 68.868 0.038 0.000 0.862 199 T HN 0.125 nan 8.240 nan 0.000 0.438 200 L N 0.761 121.983 121.223 -0.002 0.000 2.131 200 L HA -0.149 4.191 4.340 0.000 0.000 0.210 200 L C 2.884 179.751 176.870 -0.004 0.000 1.092 200 L CA 1.298 56.124 54.840 -0.024 0.000 0.759 200 L CB -0.605 41.458 42.059 0.007 0.000 0.903 200 L HN 0.388 nan 8.230 nan 0.000 0.435 201 Q N -0.459 119.357 119.800 0.027 0.000 2.167 201 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 201 Q C 2.418 178.428 176.000 0.017 0.000 0.970 201 Q CA 1.467 57.287 55.803 0.028 0.000 0.855 201 Q CB -0.127 28.633 28.738 0.037 0.000 0.911 201 Q HN 0.572 nan 8.270 nan 0.000 0.438 202 A N 0.964 123.798 122.820 0.024 0.000 1.872 202 A HA -0.155 4.165 4.320 0.000 0.000 0.214 202 A C 2.060 179.637 177.584 -0.012 0.000 1.187 202 A CA 0.941 52.994 52.037 0.027 0.000 0.614 202 A CB -0.680 18.370 19.000 0.083 0.000 0.826 202 A HN 0.337 nan 8.150 nan 0.000 0.442 203 L N 0.017 121.211 121.223 -0.049 0.000 2.021 203 L HA -0.229 4.111 4.340 0.000 0.000 0.215 203 L C 2.190 179.027 176.870 -0.054 0.000 1.074 203 L CA 2.541 57.336 54.840 -0.076 0.000 0.760 203 L CB -0.520 41.475 42.059 -0.108 0.000 0.889 203 L HN 0.370 nan 8.230 nan 0.000 0.433 204 E N -0.124 120.052 120.200 -0.040 0.000 2.106 204 E HA -0.152 4.198 4.350 0.000 0.000 0.192 204 E C 2.226 178.812 176.600 -0.024 0.000 0.984 204 E CA 1.248 57.629 56.400 -0.031 0.000 0.806 204 E CB -0.584 29.107 29.700 -0.015 0.000 0.750 204 E HN 0.668 nan 8.360 nan 0.000 0.458 205 A N 1.254 124.065 122.820 -0.015 0.000 1.873 205 A HA -0.122 4.198 4.320 0.000 0.000 0.215 205 A C 2.353 179.923 177.584 -0.022 0.000 1.186 205 A CA 1.060 53.089 52.037 -0.012 0.000 0.616 205 A CB -0.650 18.350 19.000 -0.001 0.000 0.823 205 A HN 0.175 nan 8.150 nan 0.000 0.442 206 I N -0.658 119.897 120.570 -0.026 0.000 2.286 206 I HA -0.278 3.892 4.170 0.000 0.000 0.248 206 I C 2.431 178.524 176.117 -0.041 0.000 1.115 206 I CA 1.660 62.940 61.300 -0.034 0.000 1.392 206 I CB -0.272 37.706 38.000 -0.036 0.000 1.065 206 I HN 0.302 nan 8.210 nan 0.000 0.418 207 K N 0.168 120.543 120.400 -0.043 0.000 2.155 207 K HA -0.132 4.188 4.320 0.000 0.000 0.203 207 K C 1.984 178.559 176.600 -0.042 0.000 1.052 207 K CA 0.981 57.241 56.287 -0.045 0.000 0.948 207 K CB -0.017 32.453 32.500 -0.049 0.000 0.728 207 K HN 0.105 nan 8.250 nan 0.000 0.448 208 L N 0.592 121.792 121.223 -0.038 0.000 2.095 208 L HA -0.044 4.296 4.340 0.000 0.000 0.204 208 L C 1.758 178.605 176.870 -0.039 0.000 1.080 208 L CA 1.376 56.192 54.840 -0.039 0.000 0.759 208 L CB -0.049 41.989 42.059 -0.035 0.000 0.914 208 L HN 0.117 nan 8.230 nan 0.000 0.439 209 L N -1.460 119.741 121.223 -0.037 0.000 2.313 209 L HA -0.057 4.283 4.340 0.000 0.000 0.214 209 L C 2.383 179.228 176.870 -0.042 0.000 1.119 209 L CA 1.069 55.886 54.840 -0.038 0.000 0.809 209 L CB -0.434 41.603 42.059 -0.036 0.000 0.933 209 L HN 0.400 nan 8.230 nan 0.000 0.449 210 S N -0.890 114.784 115.700 -0.043 0.000 2.486 210 S HA 0.130 4.600 4.470 0.000 0.000 0.220 210 S C 1.424 176.001 174.600 -0.039 0.000 1.011 210 S CA 0.521 58.695 58.200 -0.044 0.000 0.921 210 S CB 0.588 63.761 63.200 -0.046 0.000 0.785 210 S HN 0.458 nan 8.310 nan 0.000 0.517 211 G N 1.041 109.817 108.800 -0.039 0.000 2.145 211 G HA2 -0.132 3.828 3.960 0.000 0.000 0.176 211 G HA3 -0.132 3.828 3.960 0.000 0.000 0.176 211 G C -0.184 174.693 174.900 -0.037 0.000 1.013 211 G CA -0.079 44.998 45.100 -0.037 0.000 0.689 211 G HN 0.550 nan 8.290 nan 0.000 0.506 212 I N 0.840 121.387 120.570 -0.039 0.000 2.440 212 I HA 0.294 4.464 4.170 0.000 0.000 0.294 212 I C 0.766 176.859 176.117 -0.040 0.000 0.995 212 I CA -0.816 60.461 61.300 -0.039 0.000 1.306 212 I CB 1.032 39.007 38.000 -0.041 0.000 1.407 212 I HN 0.140 nan 8.210 nan 0.000 0.501 213 E N 4.145 124.323 120.200 -0.037 0.000 2.415 213 E HA 0.140 4.490 4.350 0.000 0.000 0.263 213 E C -0.772 175.804 176.600 -0.040 0.000 0.995 213 E CA 0.362 56.740 56.400 -0.037 0.000 0.915 213 E CB 0.410 30.090 29.700 -0.033 0.000 0.951 213 E HN 0.487 nan 8.360 nan 0.000 0.449 214 T N 4.262 118.793 114.554 -0.038 0.000 3.187 214 T HA 0.214 4.564 4.350 0.000 0.000 0.328 214 T C -2.485 172.196 174.700 -0.031 0.000 0.951 214 T CA -1.346 60.731 62.100 -0.039 0.000 1.049 214 T CB 1.078 69.921 68.868 -0.041 0.000 1.015 214 T HN 0.241 nan 8.240 nan 0.000 0.461 215 P HA 0.253 nan 4.420 nan 0.000 0.259 215 P C 0.160 177.456 177.300 -0.008 0.000 1.163 215 P CA 0.121 63.212 63.100 -0.017 0.000 0.760 215 P CB 0.495 32.184 31.700 -0.018 0.000 0.762 216 A N 3.231 126.054 122.820 0.005 0.000 2.474 216 A HA 0.323 4.643 4.320 0.000 0.000 0.221 216 A C 1.732 179.345 177.584 0.048 0.000 1.298 216 A CA 0.541 52.592 52.037 0.022 0.000 1.008 216 A CB -0.294 18.713 19.000 0.012 0.000 1.217 216 A HN 0.540 nan 8.150 nan 0.000 0.553 217 G N 0.639 109.465 108.800 0.043 0.000 3.135 217 G HA2 0.291 4.251 3.960 0.000 0.000 0.208 217 G HA3 0.291 4.251 3.960 0.000 0.000 0.208 217 G C 0.172 175.112 174.900 0.068 0.000 1.212 217 G CA 0.218 45.355 45.100 0.061 0.000 0.928 217 G HN 0.622 nan 8.290 nan 0.000 0.500 218 E N -1.291 118.953 120.200 0.072 0.000 2.339 218 E HA 0.539 4.889 4.350 0.000 0.000 0.262 218 E C -1.398 175.268 176.600 0.110 0.000 0.934 218 E CA -1.147 55.301 56.400 0.080 0.000 0.802 218 E CB 2.145 31.886 29.700 0.068 0.000 1.275 218 E HN 0.015 nan 8.360 nan 0.000 0.427 219 L N 1.732 123.027 121.223 0.120 0.000 2.335 219 L HA 0.307 4.647 4.340 0.000 0.000 0.268 219 L C -0.651 176.326 176.870 0.180 0.000 1.037 219 L CA -0.115 54.819 54.840 0.157 0.000 0.895 219 L CB 0.190 42.340 42.059 0.151 0.000 1.266 219 L HN 0.356 nan 8.230 nan 0.000 0.439 220 R N 4.908 125.534 120.500 0.209 0.000 2.401 220 R HA 0.460 4.800 4.340 0.000 0.000 0.299 220 R C -1.049 175.457 176.300 0.344 0.000 1.064 220 R CA -0.037 56.244 56.100 0.302 0.000 1.000 220 R CB 0.435 30.930 30.300 0.325 0.000 0.973 220 R HN 0.580 nan 8.270 nan 0.000 0.438 221 L N 3.930 125.353 121.223 0.333 0.000 2.362 221 L HA 0.520 4.860 4.340 0.000 0.000 0.275 221 L C -0.738 176.192 176.870 0.099 0.000 0.998 221 L CA -0.902 54.059 54.840 0.201 0.000 0.820 221 L CB 1.264 43.402 42.059 0.132 0.000 1.270 221 L HN 0.420 nan 8.230 nan 0.000 0.415 222 F N 2.675 122.398 119.950 -0.379 0.000 2.482 222 F HA 0.420 4.947 4.527 0.000 0.000 0.331 222 F C -0.492 175.039 175.800 -0.449 0.000 1.115 222 F CA -0.949 56.520 58.000 -0.886 0.000 0.955 222 F CB 1.572 39.640 39.000 -1.554 0.000 1.136 222 F HN 0.420 nan 8.300 nan 0.000 0.452 223 D N 4.145 123.975 120.400 -0.949 0.000 2.472 223 D HA 0.229 4.869 4.640 0.000 0.000 0.234 223 D C 1.019 176.616 176.300 -1.172 0.000 1.088 223 D CA -0.120 53.425 54.000 -0.758 0.000 0.882 223 D CB 1.417 41.994 40.800 -0.371 0.000 1.037 223 D HN 0.857 nan 8.370 nan 0.000 0.520 224 G N 3.315 111.350 108.800 -1.274 0.000 2.625 224 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 224 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 224 G C 1.310 176.096 174.900 -0.191 0.000 1.132 224 G CA 0.375 44.971 45.100 -0.840 0.000 0.782 224 G HN 0.427 nan 8.290 nan 0.000 0.538 225 K N 0.715 120.954 120.400 -0.268 0.000 2.099 225 K HA -0.028 4.292 4.320 0.000 0.000 0.203 225 K C 2.660 179.123 176.600 -0.227 0.000 1.047 225 K CA 1.251 57.323 56.287 -0.358 0.000 0.963 225 K CB 0.003 32.149 32.500 -0.590 0.000 0.759 225 K HN 0.364 nan 8.250 nan 0.000 0.451 226 S N -0.191 115.380 115.700 -0.216 0.000 2.496 226 S HA 0.042 4.512 4.470 0.000 0.000 0.224 226 S C 0.499 175.057 174.600 -0.069 0.000 0.996 226 S CA 0.313 58.436 58.200 -0.129 0.000 0.927 226 S CB 0.146 63.275 63.200 -0.118 0.000 0.774 226 S HN 0.213 nan 8.310 nan 0.000 0.524 227 S N 1.560 117.198 115.700 -0.102 0.000 3.797 227 S HA -0.131 4.339 4.470 0.000 0.000 0.374 227 S C -0.367 174.333 174.600 0.166 0.000 0.970 227 S CA 0.789 59.033 58.200 0.075 0.000 1.177 227 S CB -1.794 61.486 63.200 0.133 0.000 0.891 227 S HN 1.021 nan 8.310 nan 0.000 0.491 228 Q N -1.260 118.588 119.800 0.080 0.000 2.340 228 Q HA 0.703 5.043 4.340 0.000 0.000 0.276 228 Q C -1.173 174.922 176.000 0.159 0.000 1.048 228 Q CA -1.127 54.789 55.803 0.188 0.000 0.832 228 Q CB 1.008 29.810 28.738 0.108 0.000 1.373 228 Q HN 0.288 nan 8.270 nan 0.000 0.409 229 W N 1.354 122.782 121.300 0.214 0.000 2.509 229 W HA 0.696 5.356 4.660 0.000 0.000 0.351 229 W C 0.174 176.763 176.519 0.117 0.000 1.107 229 W CA -0.507 56.961 57.345 0.205 0.000 1.264 229 W CB 1.611 31.166 29.460 0.157 0.000 1.312 229 W HN 0.653 nan 8.180 nan 0.000 0.608 230 R N 0.654 121.366 120.500 0.352 0.000 2.739 230 R HA 0.699 5.039 4.340 0.000 0.000 0.271 230 R C -1.254 175.174 176.300 0.213 0.000 1.010 230 R CA -0.515 55.712 56.100 0.212 0.000 0.897 230 R CB 1.976 32.353 30.300 0.129 0.000 1.236 230 R HN 0.525 nan 8.270 nan 0.000 0.466 231 S N 1.859 117.648 115.700 0.148 0.000 2.570 231 S HA 0.620 5.090 4.470 0.000 0.000 0.286 231 S C -1.223 173.430 174.600 0.089 0.000 1.099 231 S CA -0.712 57.566 58.200 0.129 0.000 0.913 231 S CB 1.668 64.933 63.200 0.109 0.000 1.085 231 S HN 0.413 nan 8.310 nan 0.000 0.480 232 L N 1.592 122.864 121.223 0.080 0.000 2.386 232 L HA 0.732 5.072 4.340 0.000 0.000 0.271 232 L C -0.055 176.843 176.870 0.046 0.000 0.993 232 L CA -1.050 53.820 54.840 0.051 0.000 0.819 232 L CB 1.709 43.791 42.059 0.038 0.000 1.294 232 L HN 0.761 nan 8.230 nan 0.000 0.414 233 A N 4.255 127.094 122.820 0.030 0.000 2.396 233 A HA 0.525 4.845 4.320 0.000 0.000 0.279 233 A C -0.119 177.479 177.584 0.024 0.000 1.165 233 A CA -0.302 51.752 52.037 0.029 0.000 0.824 233 A CB -0.059 18.954 19.000 0.021 0.000 1.100 233 A HN 0.643 nan 8.150 nan 0.000 0.516 234 L N 2.461 123.707 121.223 0.038 0.000 2.453 234 L HA 0.553 4.893 4.340 0.000 0.000 0.261 234 L C 0.826 177.713 176.870 0.029 0.000 1.179 234 L CA -0.132 54.730 54.840 0.037 0.000 0.813 234 L CB 0.640 42.740 42.059 0.068 0.000 1.110 234 L HN 0.931 nan 8.230 nan 0.000 0.466 235 R N 0.650 121.161 120.500 0.018 0.000 2.515 235 R HA 0.390 4.730 4.340 0.000 0.000 0.278 235 R C -1.219 175.090 176.300 0.014 0.000 1.107 235 R CA -1.010 55.100 56.100 0.016 0.000 0.945 235 R CB 0.939 31.239 30.300 0.000 0.000 1.219 235 R HN 0.588 nan 8.270 nan 0.000 0.434 236 R N 2.550 123.068 120.500 0.030 0.000 2.446 236 R HA 0.381 4.721 4.340 0.000 0.000 0.325 236 R C -0.112 176.191 176.300 0.005 0.000 0.997 236 R CA 0.062 56.178 56.100 0.027 0.000 1.010 236 R CB 0.463 30.793 30.300 0.049 0.000 0.946 236 R HN 0.672 nan 8.270 nan 0.000 0.422 237 A N 3.805 126.618 122.820 -0.012 0.000 2.561 237 A HA 0.076 4.396 4.320 0.000 0.000 0.234 237 A C 0.082 177.658 177.584 -0.014 0.000 1.055 237 A CA -0.249 51.775 52.037 -0.022 0.000 0.756 237 A CB 0.217 19.196 19.000 -0.036 0.000 0.986 237 A HN 0.850 nan 8.150 nan 0.000 0.505 238 S N 1.282 116.974 115.700 -0.014 0.000 2.506 238 S HA 0.402 4.872 4.470 0.000 0.000 0.291 238 S C 1.214 175.808 174.600 -0.011 0.000 1.230 238 S CA 0.698 58.893 58.200 -0.009 0.000 1.107 238 S CB -0.030 63.164 63.200 -0.010 0.000 0.942 238 S HN 2.224 nan 8.310 nan 0.000 0.502 239 G N 2.164 110.959 108.800 -0.007 0.000 2.272 239 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 239 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 239 G C 0.289 175.180 174.900 -0.014 0.000 1.067 239 G CA -0.145 44.950 45.100 -0.009 0.000 0.902 239 G HN 0.955 nan 8.290 nan 0.000 0.500 240 C N 0.564 119.853 119.300 -0.019 0.000 2.634 240 C HA 0.456 4.916 4.460 0.000 0.000 0.418 240 C C 0.134 175.105 174.990 -0.032 0.000 1.373 240 C CA -0.956 58.045 59.018 -0.028 0.000 1.756 240 C CB 0.144 27.862 27.740 -0.037 0.000 2.589 240 C HN 0.443 nan 8.230 nan 0.000 0.602 241 P HA -0.022 nan 4.420 nan 0.000 0.261 241 P C 0.675 177.949 177.300 -0.044 0.000 1.288 241 P CA 0.988 64.071 63.100 -0.029 0.000 0.751 241 P CB -0.138 31.549 31.700 -0.021 0.000 1.103 242 V N -5.734 114.141 119.914 -0.066 0.000 3.602 242 V HA 0.054 4.174 4.120 0.000 0.000 0.186 242 V C 1.290 177.312 176.094 -0.120 0.000 1.444 242 V CA 0.022 62.259 62.300 -0.105 0.000 1.221 242 V CB -0.612 31.117 31.823 -0.157 0.000 1.180 242 V HN -0.055 nan 8.190 nan 0.000 0.554 243 C N 0.000 119.227 119.300 -0.121 0.000 2.653 243 C HA 0.000 4.460 4.460 0.000 0.000 0.325 243 C CA 0.000 58.971 59.018 -0.079 0.000 1.963 243 C CB 0.000 27.718 27.740 -0.037 0.000 2.134 243 C HN 0.000 nan 8.230 nan 0.000 0.568