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 2f1v_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEXX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.508 176.600 -0.153 0.000 1.382 2 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 2 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 3 A N 0.924 123.660 122.820 -0.139 0.000 2.546 3 A HA 0.388 4.722 4.320 0.023 0.000 0.243 3 A C 1.364 178.863 177.584 -0.142 0.000 1.063 3 A CA 1.593 53.532 52.037 -0.164 0.000 0.757 3 A CB -0.391 18.551 19.000 -0.097 0.000 0.991 3 A HN 0.582 nan 8.150 nan 0.000 0.503 4 G N 1.119 109.750 108.800 -0.282 0.000 2.217 4 G HA2 -0.234 3.740 3.960 0.023 0.000 0.246 4 G HA3 -0.234 3.740 3.960 0.023 0.000 0.246 4 G C 0.256 175.149 174.900 -0.012 0.000 0.990 4 G CA 0.476 45.526 45.100 -0.082 0.000 0.627 4 G HN 1.086 nan 8.290 nan 0.000 0.522 5 E N -0.252 119.858 120.200 -0.150 0.000 2.366 5 E HA 0.555 4.919 4.350 0.023 0.000 0.266 5 E C -0.993 175.700 176.600 0.155 0.000 1.051 5 E CA -0.806 55.574 56.400 -0.032 0.000 0.884 5 E CB 0.365 29.975 29.700 -0.150 0.000 1.006 5 E HN 0.289 nan 8.360 nan 0.000 0.417 6 F N 5.835 125.872 119.950 0.146 0.000 2.539 6 F HA 0.456 4.997 4.527 0.023 0.000 0.318 6 F C -1.740 174.286 175.800 0.376 0.000 1.135 6 F CA -0.946 57.192 58.000 0.231 0.000 0.915 6 F CB 0.773 39.904 39.000 0.218 0.000 1.176 6 F HN 0.395 nan 8.300 nan 0.000 0.440 7 F N 5.307 124.941 119.950 -0.526 0.000 2.588 7 F HA 0.715 5.255 4.527 0.023 0.000 0.310 7 F C -1.338 174.151 175.800 -0.518 0.000 1.082 7 F CA -1.329 56.426 58.000 -0.409 0.000 0.929 7 F CB 1.785 40.584 39.000 -0.335 0.000 1.254 7 F HN 0.522 nan 8.300 nan 0.000 0.455 8 M N 3.901 123.420 119.600 -0.135 0.000 2.383 8 M HA 0.573 5.067 4.480 0.023 0.000 0.325 8 M C -1.342 174.940 176.300 -0.030 0.000 1.092 8 M CA -0.496 54.688 55.300 -0.193 0.000 0.961 8 M CB 1.760 34.367 32.600 0.012 0.000 1.672 8 M HN 0.886 nan 8.290 nan 0.000 0.438 9 R N 2.879 123.327 120.500 -0.087 0.000 2.589 9 R HA 0.832 5.186 4.340 0.023 0.000 0.293 9 R C -1.285 175.016 176.300 0.003 0.000 0.963 9 R CA -0.761 55.369 56.100 0.050 0.000 0.905 9 R CB 2.043 32.422 30.300 0.132 0.000 1.144 9 R HN 0.753 nan 8.270 nan 0.000 0.459 10 A N 1.239 124.108 122.820 0.082 0.000 2.374 10 A HA 0.857 5.190 4.320 0.023 0.000 0.305 10 A C -0.481 177.172 177.584 0.114 0.000 1.053 10 A CA -0.395 51.683 52.037 0.068 0.000 0.726 10 A CB 1.991 21.039 19.000 0.079 0.000 1.229 10 A HN 0.844 nan 8.150 nan 0.000 0.431 11 G N 0.003 108.863 108.800 0.100 0.000 2.348 11 G HA2 0.582 4.556 3.960 0.023 0.000 0.296 11 G HA3 0.582 4.556 3.960 0.023 0.000 0.296 11 G C -0.523 174.446 174.900 0.114 0.000 1.258 11 G CA 0.185 45.365 45.100 0.135 0.000 0.868 11 G HN 1.697 nan 8.290 nan 0.000 0.488 12 S N -0.728 115.067 115.700 0.159 0.000 2.499 12 S HA 0.759 5.243 4.470 0.023 0.000 0.279 12 S C 0.038 174.712 174.600 0.122 0.000 1.219 12 S CA 0.300 58.581 58.200 0.135 0.000 1.062 12 S CB 1.545 64.854 63.200 0.181 0.000 0.978 12 S HN 1.997 nan 8.310 nan 0.000 0.489 13 A N 2.982 125.865 122.820 0.105 0.000 2.330 13 A HA 0.710 5.044 4.320 0.023 0.000 0.313 13 A C -0.127 177.600 177.584 0.238 0.000 1.124 13 A CA -0.738 51.376 52.037 0.129 0.000 0.774 13 A CB 1.135 20.209 19.000 0.124 0.000 1.198 13 A HN 0.773 nan 8.150 nan 0.000 0.465 14 T N 2.131 116.816 114.554 0.219 0.000 2.786 14 T HA 0.470 4.833 4.350 0.023 0.000 0.283 14 T C -0.454 174.392 174.700 0.243 0.000 0.992 14 T CA -0.277 61.981 62.100 0.262 0.000 0.954 14 T CB 1.210 70.204 68.868 0.210 0.000 0.934 14 T HN 0.417 nan 8.240 nan 0.000 0.440 15 V N 5.256 125.273 119.914 0.171 0.000 2.407 15 V HA 0.429 4.563 4.120 0.023 0.000 0.278 15 V C 0.324 176.521 176.094 0.172 0.000 1.037 15 V CA -0.624 61.700 62.300 0.041 0.000 0.900 15 V CB 0.881 32.565 31.823 -0.232 0.000 0.983 15 V HN 0.712 nan 8.190 nan 0.000 0.459 16 R N 6.018 126.639 120.500 0.202 0.000 2.363 16 R HA 0.325 4.679 4.340 0.023 0.000 0.297 16 R C -2.770 173.623 176.300 0.154 0.000 1.208 16 R CA -1.739 54.495 56.100 0.223 0.000 1.121 16 R CB 1.462 31.976 30.300 0.356 0.000 1.124 16 R HN 0.460 nan 8.270 nan 0.000 0.561 17 P HA -0.054 nan 4.420 nan 0.000 0.265 17 P C -0.275 177.054 177.300 0.048 0.000 1.193 17 P CA 0.253 63.327 63.100 -0.044 0.000 0.765 17 P CB 0.878 32.484 31.700 -0.156 0.000 0.823 18 T N 2.890 117.470 114.554 0.044 0.000 2.909 18 T HA 0.207 4.571 4.350 0.023 0.000 0.286 18 T C 0.374 175.123 174.700 0.083 0.000 1.002 18 T CA -0.269 61.899 62.100 0.114 0.000 1.074 18 T CB 0.580 69.530 68.868 0.137 0.000 0.984 18 T HN 0.322 nan 8.240 nan 0.000 0.495 30 G N -0.018 108.837 108.800 0.092 0.000 2.417 30 G HA2 0.521 4.495 3.960 0.023 0.000 0.320 30 G HA3 0.521 4.495 3.960 0.023 0.000 0.320 30 G C -1.639 173.363 174.900 0.170 0.000 1.204 30 G CA -0.524 44.643 45.100 0.111 0.000 0.923 30 G HN 0.464 nan 8.290 nan 0.000 0.466 31 F N 4.494 124.451 119.950 0.011 0.000 2.329 31 F HA 0.453 4.992 4.527 0.021 0.000 0.362 31 F C 0.874 176.676 175.800 0.004 0.000 1.113 31 F CA -1.246 56.758 58.000 0.005 0.000 1.212 31 F CB 0.529 39.530 39.000 0.002 0.000 1.509 31 F HN 0.418 nan 8.300 nan 0.000 0.546 32 S N 3.184 118.775 115.700 -0.180 0.000 2.646 32 S HA 0.863 5.347 4.470 0.023 0.000 0.276 32 S C -0.835 173.585 174.600 -0.301 0.000 1.222 32 S CA -0.640 57.458 58.200 -0.170 0.000 1.014 32 S CB 2.057 65.212 63.200 -0.076 0.000 0.991 32 S HN 0.261 nan 8.310 nan 0.000 0.533 33 V N 1.650 121.450 119.914 -0.189 0.000 2.567 33 V HA 0.384 4.518 4.120 0.023 0.000 0.298 33 V C 0.475 176.538 176.094 -0.052 0.000 1.047 33 V CA -0.750 61.446 62.300 -0.174 0.000 0.880 33 V CB 1.333 33.022 31.823 -0.225 0.000 1.009 33 V HN 1.113 nan 8.190 nan 0.000 0.429 34 T N 3.986 118.545 114.554 0.008 0.000 2.855 34 T HA 0.141 4.505 4.350 0.023 0.000 0.314 34 T C 0.379 175.194 174.700 0.192 0.000 1.077 34 T CA -0.047 62.097 62.100 0.073 0.000 1.095 34 T CB 0.212 69.112 68.868 0.054 0.000 0.987 34 T HN 0.688 nan 8.240 nan 0.000 0.546 35 N N 2.984 121.774 118.700 0.150 0.000 2.515 35 N HA 0.355 5.109 4.740 0.023 0.000 0.279 35 N C -0.630 174.981 175.510 0.169 0.000 1.164 35 N CA -0.384 52.782 53.050 0.193 0.000 0.982 35 N CB 0.923 39.487 38.487 0.129 0.000 1.170 35 N HN 0.678 nan 8.380 nan 0.000 0.474 36 N N -1.139 117.675 118.700 0.190 0.000 2.264 36 N HA 0.275 5.029 4.740 0.023 0.000 0.288 36 N C -1.793 173.852 175.510 0.226 0.000 1.094 36 N CA -0.493 52.614 53.050 0.095 0.000 0.817 36 N CB 1.739 40.135 38.487 -0.151 0.000 1.604 36 N HN 0.373 nan 8.380 nan 0.000 0.473 37 T N 1.614 116.252 114.554 0.140 0.000 2.792 37 T HA 0.535 4.899 4.350 0.023 0.000 0.280 37 T C -1.220 173.478 174.700 -0.003 0.000 0.990 37 T CA -0.355 61.833 62.100 0.146 0.000 0.960 37 T CB 0.674 69.606 68.868 0.107 0.000 0.939 37 T HN 0.374 nan 8.240 nan 0.000 0.439 38 Q N 2.364 122.098 119.800 -0.109 0.000 2.668 38 Q HA 0.419 4.772 4.340 0.023 0.000 0.298 38 Q C -0.701 175.175 176.000 -0.207 0.000 1.071 38 Q CA -0.970 54.630 55.803 -0.339 0.000 0.789 38 Q CB 1.984 30.169 28.738 -0.923 0.000 1.497 38 Q HN 0.712 nan 8.270 nan 0.000 0.460 39 L N 1.357 122.459 121.223 -0.202 0.000 2.462 39 L HA 0.333 4.687 4.340 0.023 0.000 0.272 39 L C -0.092 176.722 176.870 -0.094 0.000 1.166 39 L CA 0.348 55.128 54.840 -0.099 0.000 0.880 39 L CB 0.212 42.225 42.059 -0.077 0.000 1.142 39 L HN 0.674 nan 8.230 nan 0.000 0.473 40 G N 6.259 115.044 108.800 -0.024 0.000 2.415 40 G HA2 0.625 4.599 3.960 0.023 0.000 0.327 40 G HA3 0.625 4.599 3.960 0.023 0.000 0.327 40 G C -1.235 173.654 174.900 -0.018 0.000 1.182 40 G CA -0.553 44.540 45.100 -0.012 0.000 0.924 40 G HN 0.578 nan 8.290 nan 0.000 0.470 41 L N 1.682 122.874 121.223 -0.052 0.000 2.436 41 L HA 0.614 4.968 4.340 0.023 0.000 0.268 41 L C -0.137 176.559 176.870 -0.290 0.000 0.974 41 L CA -0.885 53.849 54.840 -0.178 0.000 0.826 41 L CB 2.871 44.837 42.059 -0.155 0.000 1.291 41 L HN 0.725 nan 8.230 nan 0.000 0.406 42 T N -0.963 113.334 114.554 -0.427 0.000 2.861 42 T HA 0.730 5.094 4.350 0.023 0.000 0.287 42 T C -0.899 173.396 174.700 -0.675 0.000 1.003 42 T CA -0.549 61.354 62.100 -0.328 0.000 0.977 42 T CB 1.296 70.182 68.868 0.030 0.000 0.996 42 T HN 0.150 nan 8.240 nan 0.000 0.448 43 F N 1.274 121.220 119.950 -0.007 0.000 2.449 43 F HA 0.658 5.198 4.527 0.023 0.000 0.342 43 F C 0.578 176.316 175.800 -0.104 0.000 1.127 43 F CA -0.674 57.289 58.000 -0.060 0.000 0.975 43 F CB 2.355 41.490 39.000 0.226 0.000 1.146 43 F HN 0.636 nan 8.300 nan 0.000 0.444 44 T N 2.164 116.510 114.554 -0.348 0.000 2.900 44 T HA 0.423 4.787 4.350 0.023 0.000 0.295 44 T C -1.957 172.688 174.700 -0.092 0.000 1.044 44 T CA -0.776 61.131 62.100 -0.321 0.000 0.995 44 T CB 1.806 70.195 68.868 -0.799 0.000 1.072 44 T HN 0.448 nan 8.240 nan 0.000 0.473 45 Y N 2.368 122.671 120.300 0.005 0.000 2.462 45 Y HA 0.608 5.172 4.550 0.023 0.000 0.346 45 Y C -1.035 174.897 175.900 0.054 0.000 0.976 45 Y CA -1.607 56.557 58.100 0.107 0.000 1.044 45 Y CB 1.407 39.953 38.460 0.142 0.000 1.230 45 Y HN 0.416 nan 8.280 nan 0.000 0.455 46 M N 5.846 124.990 119.600 -0.760 0.000 2.108 46 M HA 0.304 4.797 4.480 0.023 0.000 0.347 46 M C 0.917 176.853 176.300 -0.607 0.000 1.326 46 M CA -0.021 54.946 55.300 -0.554 0.000 1.126 46 M CB 0.348 32.692 32.600 -0.427 0.000 1.606 46 M HN 0.963 nan 8.290 nan 0.000 0.462 47 A N 3.845 126.540 122.820 -0.207 0.000 1.858 47 A HA -0.042 4.292 4.320 0.023 0.000 0.216 47 A C 1.339 178.868 177.584 -0.092 0.000 1.190 47 A CA 2.231 54.248 52.037 -0.034 0.000 0.617 47 A CB -0.250 18.778 19.000 0.047 0.000 0.827 47 A HN 0.762 nan 8.150 nan 0.000 0.443 48 T N -5.423 109.055 114.554 -0.127 0.000 2.573 48 T HA 0.431 4.795 4.350 0.023 0.000 0.259 48 T C 0.000 174.586 174.700 -0.190 0.000 0.886 48 T CA 0.200 62.225 62.100 -0.126 0.000 1.110 48 T CB 0.471 69.287 68.868 -0.088 0.000 1.421 48 T HN -0.036 nan 8.240 nan 0.000 0.523 49 D N 0.181 120.473 120.400 -0.181 0.000 2.363 49 D HA 0.173 4.827 4.640 0.023 0.000 0.220 49 D C 0.857 176.975 176.300 -0.303 0.000 0.994 49 D CA 0.732 54.607 54.000 -0.208 0.000 0.890 49 D CB -0.137 40.576 40.800 -0.146 0.000 0.906 49 D HN 0.497 nan 8.370 nan 0.000 0.530 50 N N -1.148 117.300 118.700 -0.420 0.000 2.272 50 N HA 0.202 4.956 4.740 0.023 0.000 0.228 50 N C 0.037 175.144 175.510 -0.672 0.000 1.206 50 N CA -0.156 52.452 53.050 -0.737 0.000 0.855 50 N CB 1.436 39.101 38.487 -1.371 0.000 1.248 50 N HN -0.007 nan 8.380 nan 0.000 0.476 51 I N 1.209 121.539 120.570 -0.400 0.000 2.325 51 I HA 0.440 4.624 4.170 0.023 0.000 0.291 51 I C 0.434 176.541 176.117 -0.017 0.000 1.019 51 I CA -0.546 60.680 61.300 -0.122 0.000 1.302 51 I CB 1.093 39.100 38.000 0.012 0.000 1.401 51 I HN 0.012 nan 8.210 nan 0.000 0.485 52 G N 5.025 113.890 108.800 0.108 0.000 2.481 52 G HA2 0.642 4.616 3.960 0.023 0.000 0.315 52 G HA3 0.642 4.616 3.960 0.023 0.000 0.315 52 G C -1.435 173.555 174.900 0.150 0.000 1.231 52 G CA -0.434 44.756 45.100 0.150 0.000 0.968 52 G HN 0.318 nan 8.290 nan 0.000 0.482 53 V N 0.876 120.883 119.914 0.155 0.000 2.444 53 V HA 0.555 4.688 4.120 0.023 0.000 0.294 53 V C -0.376 175.812 176.094 0.158 0.000 1.022 53 V CA -0.530 61.870 62.300 0.167 0.000 0.850 53 V CB 1.430 33.374 31.823 0.202 0.000 0.992 53 V HN 0.851 nan 8.190 nan 0.000 0.426 54 E N 4.639 124.932 120.200 0.155 0.000 2.293 54 E HA 0.514 4.878 4.350 0.023 0.000 0.270 54 E C -1.999 174.743 176.600 0.237 0.000 0.879 54 E CA -0.701 55.800 56.400 0.168 0.000 0.756 54 E CB 2.275 32.058 29.700 0.138 0.000 1.208 54 E HN 0.500 nan 8.360 nan 0.000 0.428 55 L N 5.801 127.193 121.223 0.282 0.000 2.333 55 L HA 0.468 4.822 4.340 0.023 0.000 0.280 55 L C -1.631 175.441 176.870 0.338 0.000 1.004 55 L CA -0.788 54.236 54.840 0.307 0.000 0.820 55 L CB 1.337 43.574 42.059 0.296 0.000 1.247 55 L HN 0.627 nan 8.230 nan 0.000 0.416 56 L N 5.381 126.758 121.223 0.256 0.000 2.295 56 L HA 0.838 5.192 4.340 0.023 0.000 0.285 56 L C -0.585 176.347 176.870 0.104 0.000 1.035 56 L CA 0.068 54.973 54.840 0.109 0.000 0.806 56 L CB 1.409 43.337 42.059 -0.218 0.000 1.214 56 L HN 0.749 nan 8.230 nan 0.000 0.426 57 A N 4.086 126.981 122.820 0.125 0.000 2.435 57 A HA 1.023 5.357 4.320 0.023 0.000 0.304 57 A C -1.069 176.556 177.584 0.070 0.000 1.064 57 A CA -0.032 52.094 52.037 0.149 0.000 0.727 57 A CB 1.596 20.787 19.000 0.319 0.000 1.284 57 A HN 1.377 nan 8.150 nan 0.000 0.415 58 A N 0.359 123.210 122.820 0.051 0.000 2.587 58 A HA 0.848 5.181 4.320 0.023 0.000 0.293 58 A C 0.101 177.623 177.584 -0.103 0.000 1.087 58 A CA 0.059 52.070 52.037 -0.043 0.000 0.692 58 A CB 0.535 19.526 19.000 -0.016 0.000 1.291 58 A HN 1.806 nan 8.150 nan 0.000 0.407 59 T N 0.261 114.684 114.554 -0.218 0.000 2.766 59 T HA 0.554 4.918 4.350 0.023 0.000 0.295 59 T C -2.457 172.065 174.700 -0.297 0.000 1.024 59 T CA -1.232 60.752 62.100 -0.195 0.000 1.018 59 T CB 0.179 68.926 68.868 -0.201 0.000 1.002 59 T HN 0.465 nan 8.240 nan 0.000 0.532 60 P HA 0.248 nan 4.420 nan 0.000 0.271 60 P C -0.834 176.271 177.300 -0.325 0.000 1.216 60 P CA -0.402 62.603 63.100 -0.159 0.000 0.771 60 P CB 0.174 31.892 31.700 0.031 0.000 0.864 61 F N 1.970 121.688 119.950 -0.387 0.000 2.382 61 F HA 0.420 4.960 4.527 0.022 0.000 0.331 61 F C 1.606 177.156 175.800 -0.417 0.000 1.121 61 F CA -0.025 57.699 58.000 -0.460 0.000 1.183 61 F CB 0.916 39.525 39.000 -0.653 0.000 1.207 61 F HN 0.200 nan 8.300 nan 0.000 0.555 62 R N 2.463 122.777 120.500 -0.310 0.000 2.502 62 R HA 0.370 4.724 4.340 0.023 0.000 0.300 62 R C -1.646 174.327 176.300 -0.546 0.000 0.984 62 R CA -0.555 55.276 56.100 -0.448 0.000 0.882 62 R CB 0.770 30.904 30.300 -0.277 0.000 1.180 62 R HN 0.734 nan 8.270 nan 0.000 0.444 63 H N 2.874 121.844 119.070 -0.166 0.000 2.679 63 H HA 0.379 4.948 4.556 0.022 0.000 0.367 63 H C -0.692 174.553 175.328 -0.139 0.000 1.162 63 H CA -0.901 55.091 56.048 -0.092 0.000 1.181 63 H CB 2.247 31.995 29.762 -0.024 0.000 1.693 63 H HN 0.383 nan 8.280 nan 0.000 0.538 64 K N 2.175 122.581 120.400 0.010 0.000 2.182 64 K HA 0.527 4.861 4.320 0.023 0.000 0.262 64 K C -0.200 176.347 176.600 -0.089 0.000 0.957 64 K CA -0.481 55.775 56.287 -0.053 0.000 0.842 64 K CB 1.969 34.441 32.500 -0.046 0.000 1.099 64 K HN 0.347 nan 8.250 nan 0.000 0.438 65 I N 0.835 121.327 120.570 -0.131 0.000 2.750 65 I HA 0.647 4.830 4.170 0.023 0.000 0.308 65 I C 0.447 176.470 176.117 -0.158 0.000 1.016 65 I CA -0.580 60.577 61.300 -0.239 0.000 1.098 65 I CB 2.103 39.916 38.000 -0.312 0.000 1.279 65 I HN 0.836 nan 8.210 nan 0.000 0.454 66 G N 1.788 110.467 108.800 -0.202 0.000 2.320 66 G HA2 0.500 4.473 3.960 0.023 0.000 0.296 66 G HA3 0.500 4.473 3.960 0.023 0.000 0.296 66 G C -1.188 173.687 174.900 -0.042 0.000 1.306 66 G CA -0.175 44.884 45.100 -0.069 0.000 0.836 66 G HN 0.700 nan 8.290 nan 0.000 0.517 67 T N -2.699 111.867 114.554 0.020 0.000 2.864 67 T HA 0.610 4.974 4.350 0.023 0.000 0.289 67 T C 1.186 175.906 174.700 0.035 0.000 1.082 67 T CA -0.169 61.957 62.100 0.042 0.000 1.009 67 T CB 2.402 71.314 68.868 0.073 0.000 1.234 67 T HN 0.708 nan 8.240 nan 0.000 0.526 68 R N 0.145 120.667 120.500 0.036 0.000 2.088 68 R HA -0.060 4.294 4.340 0.023 0.000 0.232 68 R C 2.416 178.735 176.300 0.032 0.000 1.136 68 R CA 2.034 58.152 56.100 0.029 0.000 0.926 68 R CB -1.122 29.195 30.300 0.029 0.000 0.837 68 R HN 0.794 nan 8.270 nan 0.000 0.429 69 A N -0.185 122.659 122.820 0.041 0.000 1.844 69 A HA -0.256 4.078 4.320 0.023 0.000 0.214 69 A C 2.278 179.905 177.584 0.071 0.000 1.217 69 A CA 2.512 54.578 52.037 0.049 0.000 0.644 69 A CB -1.740 17.291 19.000 0.050 0.000 0.850 69 A HN 0.594 nan 8.150 nan 0.000 0.456 70 T N -2.035 112.587 114.554 0.113 0.000 2.653 70 T HA 0.204 4.568 4.350 0.023 0.000 0.268 70 T C 1.314 176.083 174.700 0.115 0.000 1.035 70 T CA 2.727 64.960 62.100 0.222 0.000 1.154 70 T CB -1.009 68.010 68.868 0.251 0.000 0.862 70 T HN 2.310 nan 8.240 nan 0.000 0.441 71 G N 0.886 109.726 108.800 0.067 0.000 2.484 71 G HA2 -0.146 3.827 3.960 0.023 0.000 0.225 71 G HA3 -0.146 3.827 3.960 0.023 0.000 0.225 71 G C -1.134 173.783 174.900 0.028 0.000 1.250 71 G CA -0.076 45.032 45.100 0.013 0.000 0.926 71 G HN 0.571 nan 8.290 nan 0.000 0.581 72 D N 0.913 121.312 120.400 -0.001 0.000 2.443 72 D HA 0.415 5.069 4.640 0.023 0.000 0.239 72 D C 1.340 177.686 176.300 0.077 0.000 1.136 72 D CA 1.051 55.058 54.000 0.012 0.000 0.879 72 D CB 1.117 41.910 40.800 -0.011 0.000 1.195 72 D HN 1.010 nan 8.370 nan 0.000 0.443 73 I N -1.468 119.157 120.570 0.091 0.000 4.541 73 I HA 0.575 4.759 4.170 0.023 0.000 0.337 73 I C -0.009 176.251 176.117 0.238 0.000 1.338 73 I CA -0.326 61.079 61.300 0.174 0.000 1.244 73 I CB 0.342 38.441 38.000 0.165 0.000 1.417 73 I HN 0.293 nan 8.210 nan 0.000 0.501 74 A N 0.155 123.029 122.820 0.091 0.000 2.567 74 A HA 0.762 5.096 4.320 0.023 0.000 0.291 74 A C -0.742 176.784 177.584 -0.096 0.000 1.048 74 A CA 0.108 52.129 52.037 -0.028 0.000 0.661 74 A CB 0.470 19.333 19.000 -0.229 0.000 1.288 74 A HN 0.409 nan 8.150 nan 0.000 0.424 75 T N -0.783 113.688 114.554 -0.138 0.000 2.893 75 T HA 0.716 5.080 4.350 0.023 0.000 0.293 75 T C -1.256 173.324 174.700 -0.201 0.000 1.027 75 T CA -0.475 61.527 62.100 -0.163 0.000 0.988 75 T CB 1.314 70.086 68.868 -0.159 0.000 1.043 75 T HN 1.471 nan 8.240 nan 0.000 0.461 76 V N 4.662 124.448 119.914 -0.213 0.000 2.789 76 V HA 0.599 4.733 4.120 0.023 0.000 0.311 76 V C -0.703 175.266 176.094 -0.208 0.000 1.073 76 V CA -0.873 61.359 62.300 -0.113 0.000 0.921 76 V CB 2.126 33.979 31.823 0.051 0.000 1.009 76 V HN 0.981 nan 8.190 nan 0.000 0.426 77 H N 3.856 122.900 119.070 -0.043 0.000 2.731 77 H HA 0.734 5.303 4.556 0.022 0.000 0.368 77 H C -1.059 174.062 175.328 -0.345 0.000 1.168 77 H CA -0.460 55.416 56.048 -0.286 0.000 1.181 77 H CB 2.582 31.968 29.762 -0.625 0.000 1.743 77 H HN 0.933 nan 8.280 nan 0.000 0.547 78 H N -0.199 118.692 119.070 -0.297 0.000 3.003 78 H HA 0.338 4.907 4.556 0.022 0.000 0.327 78 H C -1.857 173.418 175.328 -0.088 0.000 1.353 78 H CA -0.835 54.977 56.048 -0.393 0.000 1.142 78 H CB 1.103 30.382 29.762 -0.805 0.000 1.864 78 H HN 0.402 nan 8.280 nan 0.000 0.529 79 L N 2.446 123.719 121.223 0.085 0.000 2.333 79 L HA 0.370 4.724 4.340 0.023 0.000 0.280 79 L C -2.295 174.611 176.870 0.059 0.000 1.004 79 L CA -1.689 53.234 54.840 0.139 0.000 0.820 79 L CB 2.831 45.005 42.059 0.193 0.000 1.247 79 L HN 0.473 nan 8.230 nan 0.000 0.416 80 P HA 0.242 nan 4.420 nan 0.000 0.239 80 P C -2.591 174.685 177.300 -0.040 0.000 1.880 80 P CA -1.600 61.474 63.100 -0.045 0.000 1.088 80 P CB 0.231 31.890 31.700 -0.069 0.000 1.721 81 P HA -0.016 nan 4.420 nan 0.000 0.263 81 P C -0.378 176.943 177.300 0.036 0.000 1.175 81 P CA 1.167 64.292 63.100 0.042 0.000 0.761 81 P CB 0.471 32.216 31.700 0.075 0.000 0.794 82 T N 3.803 118.396 114.554 0.066 0.000 2.893 82 T HA 0.465 4.828 4.350 0.023 0.000 0.293 82 T C -0.443 174.381 174.700 0.207 0.000 1.027 82 T CA -0.555 61.623 62.100 0.130 0.000 0.988 82 T CB 1.336 70.293 68.868 0.148 0.000 1.043 82 T HN 0.306 nan 8.240 nan 0.000 0.461 83 L N 4.296 125.643 121.223 0.207 0.000 2.313 83 L HA 0.679 5.033 4.340 0.023 0.000 0.283 83 L C -1.093 175.904 176.870 0.211 0.000 1.013 83 L CA -0.726 54.236 54.840 0.202 0.000 0.816 83 L CB 1.021 43.178 42.059 0.164 0.000 1.236 83 L HN 0.511 nan 8.230 nan 0.000 0.419 84 M N 3.840 123.564 119.600 0.207 0.000 2.518 84 M HA 0.522 5.015 4.480 0.023 0.000 0.300 84 M C -0.630 175.749 176.300 0.131 0.000 1.175 84 M CA -0.497 54.901 55.300 0.165 0.000 0.890 84 M CB 1.927 34.618 32.600 0.152 0.000 1.710 84 M HN 0.565 nan 8.290 nan 0.000 0.453 85 A N 2.486 125.372 122.820 0.110 0.000 2.288 85 A HA 0.739 5.072 4.320 0.023 0.000 0.320 85 A C -0.639 177.002 177.584 0.095 0.000 1.217 85 A CA -0.474 51.629 52.037 0.109 0.000 0.840 85 A CB 0.965 20.029 19.000 0.106 0.000 1.179 85 A HN 0.836 nan 8.150 nan 0.000 0.504 86 Q N 1.233 121.092 119.800 0.098 0.000 2.445 86 Q HA 0.531 4.884 4.340 0.023 0.000 0.281 86 Q C -1.357 174.698 176.000 0.092 0.000 1.101 86 Q CA -0.677 55.156 55.803 0.049 0.000 0.833 86 Q CB 2.563 31.253 28.738 -0.080 0.000 1.416 86 Q HN 0.806 nan 8.270 nan 0.000 0.451 87 W N 1.771 122.964 121.300 -0.178 0.000 2.687 87 W HA 0.383 5.057 4.660 0.023 0.000 0.328 87 W C -2.069 174.232 176.519 -0.363 0.000 1.012 87 W CA -0.561 56.653 57.345 -0.218 0.000 1.262 87 W CB 0.920 30.218 29.460 -0.270 0.000 1.331 87 W HN 0.690 nan 8.180 nan 0.000 0.433 88 Y N 5.538 125.439 120.300 -0.664 0.000 2.327 88 Y HA 0.283 4.847 4.550 0.023 0.000 0.336 88 Y C 0.369 176.004 175.900 -0.442 0.000 1.035 88 Y CA -0.189 57.713 58.100 -0.329 0.000 1.165 88 Y CB 0.509 38.805 38.460 -0.272 0.000 1.181 88 Y HN 0.101 nan 8.280 nan 0.000 0.494 89 F N 1.277 121.287 119.950 0.100 0.000 2.390 89 F HA 0.510 5.051 4.527 0.023 0.000 0.307 89 F C 1.339 177.184 175.800 0.076 0.000 1.227 89 F CA 0.521 58.612 58.000 0.153 0.000 1.179 89 F CB -0.025 39.058 39.000 0.138 0.000 1.280 89 F HN 0.719 nan 8.300 nan 0.000 0.548 90 G N 1.163 110.135 108.800 0.286 0.000 2.539 90 G HA2 -0.096 3.878 3.960 0.023 0.000 0.256 90 G HA3 -0.096 3.878 3.960 0.023 0.000 0.256 90 G C -1.198 173.753 174.900 0.086 0.000 1.233 90 G CA 0.089 45.291 45.100 0.168 0.000 0.936 90 G HN 1.064 nan 8.290 nan 0.000 0.571 91 D N -2.429 117.997 120.400 0.044 0.000 2.781 91 D HA 0.750 5.403 4.640 0.023 0.000 0.295 91 D C 1.265 177.538 176.300 -0.044 0.000 1.143 91 D CA 0.561 54.556 54.000 -0.009 0.000 1.076 91 D CB 0.661 41.467 40.800 0.009 0.000 1.444 91 D HN 1.335 nan 8.370 nan 0.000 0.567 92 A N -0.478 122.303 122.820 -0.066 0.000 2.070 92 A HA -0.033 4.301 4.320 0.023 0.000 0.220 92 A C 1.830 179.372 177.584 -0.071 0.000 1.159 92 A CA 2.029 54.014 52.037 -0.088 0.000 0.656 92 A CB -1.024 17.927 19.000 -0.081 0.000 0.800 92 A HN 0.599 nan 8.150 nan 0.000 0.453 93 S N -1.199 114.477 115.700 -0.040 0.000 2.535 93 S HA 0.180 4.663 4.470 0.023 0.000 0.214 93 S C 0.616 175.210 174.600 -0.011 0.000 0.980 93 S CA 0.237 58.418 58.200 -0.031 0.000 0.907 93 S CB -0.243 62.947 63.200 -0.017 0.000 0.790 93 S HN 0.233 nan 8.310 nan 0.000 0.510 94 S N 2.235 117.940 115.700 0.008 0.000 2.537 94 S HA 0.214 4.698 4.470 0.023 0.000 0.286 94 S C 0.824 175.450 174.600 0.042 0.000 1.299 94 S CA -0.352 57.882 58.200 0.057 0.000 1.067 94 S CB 0.935 64.186 63.200 0.086 0.000 0.864 94 S HN 0.410 nan 8.310 nan 0.000 0.494 95 K N 1.191 121.646 120.400 0.091 0.000 2.400 95 K HA 0.129 4.463 4.320 0.023 0.000 0.194 95 K C -0.146 176.575 176.600 0.200 0.000 1.033 95 K CA 0.453 56.754 56.287 0.025 0.000 1.021 95 K CB 0.240 32.758 32.500 0.029 0.000 0.808 95 K HN 0.646 nan 8.250 nan 0.000 0.505 96 F N 1.626 121.655 119.950 0.132 0.000 2.500 96 F HA 0.319 4.860 4.527 0.023 0.000 0.349 96 F C -0.988 174.922 175.800 0.183 0.000 1.127 96 F CA -0.946 57.187 58.000 0.222 0.000 0.998 96 F CB 0.773 39.910 39.000 0.228 0.000 1.237 96 F HN -0.330 nan 8.300 nan 0.000 0.439 97 R N 7.443 127.892 120.500 -0.085 0.000 2.415 97 R HA 0.322 4.676 4.340 0.023 0.000 0.292 97 R C -2.777 173.538 176.300 0.025 0.000 1.295 97 R CA -1.832 54.246 56.100 -0.037 0.000 1.137 97 R CB 1.170 31.552 30.300 0.136 0.000 1.135 97 R HN 0.360 nan 8.270 nan 0.000 0.560 98 P HA 0.050 nan 4.420 nan 0.000 0.272 98 P C -1.209 176.261 177.300 0.282 0.000 1.240 98 P CA 0.023 63.061 63.100 -0.104 0.000 0.791 98 P CB 0.590 32.089 31.700 -0.336 0.000 0.978 99 Y N -2.552 117.780 120.300 0.053 0.000 2.638 99 Y HA 0.718 5.282 4.550 0.023 0.000 0.335 99 Y C -1.700 174.214 175.900 0.024 0.000 1.155 99 Y CA -1.357 56.746 58.100 0.006 0.000 1.046 99 Y CB 0.611 38.658 38.460 -0.689 0.000 1.303 99 Y HN 0.133 nan 8.280 nan 0.000 0.460 100 V N 0.873 120.919 119.914 0.220 0.000 2.876 100 V HA 0.966 5.100 4.120 0.023 0.000 0.312 100 V C -0.170 175.970 176.094 0.077 0.000 1.085 100 V CA -0.203 62.158 62.300 0.102 0.000 0.945 100 V CB 1.799 33.728 31.823 0.176 0.000 1.017 100 V HN 1.284 nan 8.190 nan 0.000 0.428 101 G N 1.241 110.041 108.800 0.000 0.000 2.690 101 G HA2 0.880 4.854 3.960 0.023 0.000 0.293 101 G HA3 0.880 4.854 3.960 0.023 0.000 0.293 101 G C -1.419 173.479 174.900 -0.003 0.000 1.399 101 G CA -0.181 44.917 45.100 -0.003 0.000 0.890 101 G HN 1.206 nan 8.290 nan 0.000 0.485 102 A N -0.692 122.150 122.820 0.036 0.000 2.515 102 A HA 1.038 5.372 4.320 0.023 0.000 0.298 102 A C 0.136 177.771 177.584 0.085 0.000 1.059 102 A CA 0.145 52.215 52.037 0.056 0.000 0.698 102 A CB 1.896 20.928 19.000 0.054 0.000 1.289 102 A HN 2.277 nan 8.150 nan 0.000 0.404 103 G N -0.080 108.785 108.800 0.107 0.000 2.500 103 G HA2 0.524 4.498 3.960 0.023 0.000 0.299 103 G HA3 0.524 4.498 3.960 0.023 0.000 0.299 103 G C -1.702 173.287 174.900 0.148 0.000 1.242 103 G CA 0.012 45.192 45.100 0.133 0.000 0.859 103 G HN 1.336 nan 8.290 nan 0.000 0.481 104 I N 1.405 122.080 120.570 0.175 0.000 2.569 104 I HA 0.549 4.733 4.170 0.023 0.000 0.296 104 I C -1.435 174.798 176.117 0.193 0.000 1.028 104 I CA -0.902 60.520 61.300 0.203 0.000 1.082 104 I CB 1.688 39.842 38.000 0.257 0.000 1.264 104 I HN 0.605 nan 8.210 nan 0.000 0.429 105 N N 6.359 125.156 118.700 0.162 0.000 2.319 105 N HA 0.312 5.066 4.740 0.023 0.000 0.305 105 N C -2.208 173.303 175.510 0.003 0.000 1.103 105 N CA -0.225 52.868 53.050 0.071 0.000 0.815 105 N CB 2.287 40.776 38.487 0.003 0.000 1.288 105 N HN 0.624 nan 8.380 nan 0.000 0.493 106 Y N 1.147 121.279 120.300 -0.280 0.000 2.346 106 Y HA 0.349 4.913 4.550 0.024 0.000 0.332 106 Y C -1.105 174.566 175.900 -0.382 0.000 0.985 106 Y CA -0.504 57.248 58.100 -0.581 0.000 1.112 106 Y CB 1.600 39.469 38.460 -0.984 0.000 1.170 106 Y HN 0.469 nan 8.280 nan 0.000 0.447 107 T N 4.896 118.784 114.554 -1.110 0.000 2.841 107 T HA 0.635 4.999 4.350 0.023 0.000 0.285 107 T C -1.211 172.901 174.700 -0.979 0.000 0.991 107 T CA -0.292 61.286 62.100 -0.869 0.000 0.966 107 T CB 0.695 69.158 68.868 -0.676 0.000 0.962 107 T HN 0.698 nan 8.240 nan 0.000 0.438 108 T N 5.361 119.525 114.554 -0.650 0.000 2.807 108 T HA 0.595 4.959 4.350 0.023 0.000 0.279 108 T C -0.857 173.766 174.700 -0.130 0.000 0.993 108 T CA -0.344 61.591 62.100 -0.274 0.000 0.970 108 T CB 0.440 69.327 68.868 0.032 0.000 0.950 108 T HN 0.481 nan 8.240 nan 0.000 0.441 109 F N 3.883 123.904 119.950 0.118 0.000 2.404 109 F HA 0.730 5.271 4.527 0.023 0.000 0.339 109 F C 0.017 175.947 175.800 0.217 0.000 1.105 109 F CA -1.043 57.018 58.000 0.102 0.000 1.087 109 F CB 0.829 39.851 39.000 0.036 0.000 1.143 109 F HN 0.594 nan 8.300 nan 0.000 0.491 110 F N -0.703 119.404 119.950 0.262 0.000 2.693 110 F HA 0.524 5.064 4.527 0.023 0.000 0.309 110 F C -0.676 175.234 175.800 0.184 0.000 1.129 110 F CA -1.906 56.194 58.000 0.167 0.000 0.948 110 F CB 1.029 40.081 39.000 0.086 0.000 1.315 110 F HN 0.396 nan 8.300 nan 0.000 0.447 111 D N 1.422 121.999 120.400 0.296 0.000 2.848 111 D HA -0.187 4.467 4.640 0.023 0.000 0.245 111 D C -1.445 174.990 176.300 0.225 0.000 1.122 111 D CA 0.611 54.740 54.000 0.216 0.000 0.769 111 D CB -0.886 39.971 40.800 0.094 0.000 1.025 111 D HN 0.728 nan 8.370 nan 0.000 0.423 112 N N 0.572 119.341 118.700 0.114 0.000 2.392 112 N HA 0.720 5.474 4.740 0.023 0.000 0.283 112 N C 0.283 175.746 175.510 -0.079 0.000 1.003 112 N CA 0.072 53.120 53.050 -0.005 0.000 0.892 112 N CB 1.935 40.398 38.487 -0.040 0.000 1.193 112 N HN 0.340 nan 8.380 nan 0.000 0.487 113 G N 0.831 109.541 108.800 -0.150 0.000 2.720 113 G HA2 0.560 4.534 3.960 0.023 0.000 0.295 113 G HA3 0.560 4.534 3.960 0.023 0.000 0.295 113 G C -1.398 173.384 174.900 -0.197 0.000 1.437 113 G CA -0.603 44.410 45.100 -0.146 0.000 0.886 113 G HN 0.285 nan 8.290 nan 0.000 0.509 114 F N 0.931 120.888 119.950 0.012 0.000 2.382 114 F HA 0.325 4.866 4.527 0.023 0.000 0.331 114 F C 1.221 177.030 175.800 0.014 0.000 1.121 114 F CA -0.569 57.429 58.000 -0.004 0.000 1.183 114 F CB 1.396 40.387 39.000 -0.015 0.000 1.207 114 F HN 0.639 nan 8.300 nan 0.000 0.555 115 N N 0.052 118.884 118.700 0.220 0.000 2.374 115 N HA 0.074 4.828 4.740 0.023 0.000 0.284 115 N C 0.338 175.932 175.510 0.140 0.000 1.280 115 N CA -0.374 52.761 53.050 0.141 0.000 0.963 115 N CB 0.173 38.724 38.487 0.108 0.000 1.141 115 N HN 0.441 nan 8.380 nan 0.000 0.565 116 D N -1.661 118.807 120.400 0.113 0.000 2.123 116 D HA -0.185 4.469 4.640 0.023 0.000 0.196 116 D C 1.469 177.845 176.300 0.127 0.000 0.992 116 D CA 1.539 55.601 54.000 0.103 0.000 0.833 116 D CB -0.446 40.408 40.800 0.090 0.000 0.954 116 D HN 0.582 nan 8.370 nan 0.000 0.455 117 H N 0.281 119.366 119.070 0.024 0.000 2.353 117 H HA -0.026 4.533 4.556 0.006 0.000 0.300 117 H C 2.144 177.468 175.328 -0.007 0.000 1.090 117 H CA 1.805 57.859 56.048 0.009 0.000 1.327 117 H CB -0.529 29.240 29.762 0.012 0.000 1.383 117 H HN 0.169 nan 8.280 nan 0.000 0.508 118 G N 0.269 109.117 108.800 0.079 0.000 2.418 118 G HA2 -0.245 3.728 3.960 0.023 0.000 0.217 118 G HA3 -0.245 3.728 3.960 0.023 0.000 0.217 118 G C 1.597 176.398 174.900 -0.165 0.000 1.158 118 G CA 0.796 45.861 45.100 -0.058 0.000 0.771 118 G HN 0.371 nan 8.290 nan 0.000 0.545 119 K N 0.265 120.638 120.400 -0.046 0.000 2.057 119 K HA -0.054 4.280 4.320 0.023 0.000 0.207 119 K C 2.369 178.922 176.600 -0.078 0.000 1.049 119 K CA 1.273 57.528 56.287 -0.053 0.000 0.931 119 K CB -0.140 32.372 32.500 0.020 0.000 0.714 119 K HN 0.243 nan 8.250 nan 0.000 0.440 120 E N 0.486 120.642 120.200 -0.074 0.000 2.209 120 E HA -0.151 4.212 4.350 0.023 0.000 0.196 120 E C 1.524 178.042 176.600 -0.136 0.000 0.993 120 E CA 1.113 57.457 56.400 -0.093 0.000 0.819 120 E CB 0.028 29.668 29.700 -0.100 0.000 0.745 120 E HN 0.360 nan 8.360 nan 0.000 0.477 121 A N -0.882 121.829 122.820 -0.182 0.000 2.251 121 A HA 0.359 4.692 4.320 0.023 0.000 0.209 121 A C 1.566 179.060 177.584 -0.151 0.000 1.187 121 A CA 0.717 52.647 52.037 -0.178 0.000 0.823 121 A CB -0.064 18.808 19.000 -0.213 0.000 0.846 121 A HN 0.300 nan 8.150 nan 0.000 0.486 122 G N -1.225 107.488 108.800 -0.146 0.000 2.134 122 G HA2 -0.159 3.815 3.960 0.023 0.000 0.209 122 G HA3 -0.159 3.815 3.960 0.023 0.000 0.209 122 G C -0.090 174.710 174.900 -0.166 0.000 0.993 122 G CA 0.062 45.090 45.100 -0.120 0.000 0.669 122 G HN 0.390 nan 8.290 nan 0.000 0.519 123 L N 1.407 122.442 121.223 -0.313 0.000 2.325 123 L HA 0.777 5.130 4.340 0.023 0.000 0.279 123 L C 0.771 177.449 176.870 -0.319 0.000 1.054 123 L CA 0.079 54.569 54.840 -0.583 0.000 0.804 123 L CB 1.782 42.940 42.059 -1.503 0.000 1.200 123 L HN 0.566 nan 8.230 nan 0.000 0.436 124 S N -0.377 115.307 115.700 -0.027 0.000 2.661 124 S HA 0.394 4.878 4.470 0.023 0.000 0.268 124 S C -1.213 173.626 174.600 0.397 0.000 1.162 124 S CA -0.977 57.383 58.200 0.268 0.000 0.817 124 S CB 1.469 64.745 63.200 0.127 0.000 1.141 124 S HN 0.624 nan 8.310 nan 0.000 0.477 125 D N 0.475 121.044 120.400 0.281 0.000 2.803 125 D HA -0.102 4.552 4.640 0.023 0.000 0.233 125 D C -0.652 175.801 176.300 0.256 0.000 1.182 125 D CA 0.827 54.951 54.000 0.208 0.000 0.726 125 D CB -0.962 39.920 40.800 0.138 0.000 0.987 125 D HN 0.596 nan 8.370 nan 0.000 0.412 126 L N 0.755 122.095 121.223 0.195 0.000 2.322 126 L HA 0.679 5.033 4.340 0.023 0.000 0.279 126 L C 0.120 176.996 176.870 0.009 0.000 1.036 126 L CA -0.040 54.836 54.840 0.059 0.000 0.807 126 L CB 1.580 43.344 42.059 -0.491 0.000 1.226 126 L HN 0.377 nan 8.230 nan 0.000 0.433 127 S N 4.073 119.788 115.700 0.025 0.000 2.580 127 S HA 0.590 5.074 4.470 0.023 0.000 0.281 127 S C -1.710 172.896 174.600 0.011 0.000 1.129 127 S CA -0.898 57.322 58.200 0.034 0.000 0.862 127 S CB 1.456 64.702 63.200 0.077 0.000 1.090 127 S HN 0.381 nan 8.310 nan 0.000 0.451 128 L N 2.049 123.261 121.223 -0.019 0.000 2.362 128 L HA 0.667 5.020 4.340 0.023 0.000 0.271 128 L C 0.093 176.984 176.870 0.035 0.000 1.002 128 L CA -0.535 54.229 54.840 -0.126 0.000 0.818 128 L CB 1.698 43.403 42.059 -0.591 0.000 1.298 128 L HN 0.884 nan 8.230 nan 0.000 0.420 129 K N 0.964 121.394 120.400 0.050 0.000 2.118 129 K HA 0.252 4.586 4.320 0.023 0.000 0.264 129 K C -0.630 176.092 176.600 0.203 0.000 1.000 129 K CA -0.713 55.657 56.287 0.138 0.000 0.929 129 K CB 0.736 33.309 32.500 0.121 0.000 1.021 129 K HN 0.582 nan 8.250 nan 0.000 0.463 130 D N 0.794 121.326 120.400 0.221 0.000 2.364 130 D HA -0.025 4.629 4.640 0.023 0.000 0.236 130 D C -0.310 176.082 176.300 0.154 0.000 1.221 130 D CA 0.488 54.584 54.000 0.160 0.000 0.891 130 D CB 1.105 42.042 40.800 0.229 0.000 1.190 130 D HN 0.338 nan 8.370 nan 0.000 0.449 131 S N -0.401 115.278 115.700 -0.035 0.000 2.540 131 S HA 0.533 5.017 4.470 0.023 0.000 0.275 131 S C -2.040 172.536 174.600 -0.041 0.000 1.123 131 S CA -0.819 57.419 58.200 0.062 0.000 0.907 131 S CB 0.609 63.843 63.200 0.057 0.000 1.081 131 S HN 0.401 nan 8.310 nan 0.000 0.476 132 W N 1.574 122.930 121.300 0.092 0.000 2.781 132 W HA 0.795 5.469 4.660 0.023 0.000 0.345 132 W C 0.406 176.961 176.519 0.059 0.000 1.085 132 W CA -0.190 57.230 57.345 0.125 0.000 1.198 132 W CB 2.179 31.733 29.460 0.157 0.000 1.423 132 W HN 1.037 nan 8.180 nan 0.000 0.532 133 G N -0.015 108.956 108.800 0.284 0.000 2.489 133 G HA2 0.566 4.540 3.960 0.023 0.000 0.291 133 G HA3 0.566 4.540 3.960 0.023 0.000 0.291 133 G C -1.433 173.545 174.900 0.131 0.000 1.487 133 G CA -0.521 44.676 45.100 0.161 0.000 0.795 133 G HN 0.719 nan 8.290 nan 0.000 0.513 134 A N -0.630 122.252 122.820 0.102 0.000 2.448 134 A HA 0.796 5.130 4.320 0.023 0.000 0.239 134 A C 0.740 178.375 177.584 0.085 0.000 1.080 134 A CA 0.977 53.073 52.037 0.098 0.000 0.779 134 A CB 0.472 19.523 19.000 0.086 0.000 1.026 134 A HN 2.485 nan 8.150 nan 0.000 0.499 135 A N 0.226 123.110 122.820 0.106 0.000 2.520 135 A HA 0.760 5.093 4.320 0.023 0.000 0.298 135 A C -0.115 177.543 177.584 0.123 0.000 1.051 135 A CA 0.107 52.216 52.037 0.120 0.000 0.690 135 A CB 1.380 20.483 19.000 0.171 0.000 1.281 135 A HN 2.081 nan 8.150 nan 0.000 0.402 136 G N 0.152 109.027 108.800 0.126 0.000 2.533 136 G HA2 0.710 4.684 3.960 0.023 0.000 0.304 136 G HA3 0.710 4.684 3.960 0.023 0.000 0.304 136 G C -1.039 173.861 174.900 0.001 0.000 1.263 136 G CA -0.433 44.706 45.100 0.066 0.000 0.964 136 G HN 1.252 nan 8.290 nan 0.000 0.479 137 Q N -1.476 118.249 119.800 -0.125 0.000 2.391 137 Q HA 0.661 5.014 4.340 0.023 0.000 0.279 137 Q C -1.568 174.266 176.000 -0.277 0.000 1.028 137 Q CA -1.118 54.483 55.803 -0.336 0.000 0.836 137 Q CB 2.457 30.693 28.738 -0.837 0.000 1.414 137 Q HN 1.096 nan 8.270 nan 0.000 0.397 138 V N -1.672 118.043 119.914 -0.331 0.000 2.686 138 V HA 1.008 5.142 4.120 0.023 0.000 0.306 138 V C -0.329 175.439 176.094 -0.544 0.000 1.065 138 V CA 0.315 62.404 62.300 -0.353 0.000 0.894 138 V CB 1.092 32.807 31.823 -0.181 0.000 1.004 138 V HN 1.094 nan 8.190 nan 0.000 0.424 139 G N 1.955 110.163 108.800 -0.988 0.000 2.721 139 G HA2 0.871 4.845 3.960 0.023 0.000 0.296 139 G HA3 0.871 4.845 3.960 0.023 0.000 0.296 139 G C -1.146 173.284 174.900 -0.783 0.000 1.383 139 G CA -0.223 44.296 45.100 -0.968 0.000 0.788 139 G HN 2.000 nan 8.290 nan 0.000 0.500 140 V N -2.306 117.494 119.914 -0.190 0.000 2.808 140 V HA 0.765 4.899 4.120 0.023 0.000 0.308 140 V C -1.920 174.385 176.094 0.353 0.000 1.099 140 V CA -1.071 61.282 62.300 0.089 0.000 0.920 140 V CB 2.085 33.962 31.823 0.091 0.000 1.014 140 V HN 0.522 nan 8.190 nan 0.000 0.425 141 D N 2.697 123.324 120.400 0.380 0.000 2.375 141 D HA 0.447 5.101 4.640 0.023 0.000 0.247 141 D C -1.580 174.902 176.300 0.305 0.000 1.061 141 D CA -0.031 54.163 54.000 0.323 0.000 0.834 141 D CB 2.176 43.108 40.800 0.220 0.000 1.247 141 D HN 0.789 nan 8.370 nan 0.000 0.489 142 Y N 3.036 123.450 120.300 0.190 0.000 2.402 142 Y HA 0.403 4.967 4.550 0.023 0.000 0.332 142 Y C -1.027 174.940 175.900 0.112 0.000 0.960 142 Y CA -0.872 57.350 58.100 0.204 0.000 1.228 142 Y CB 0.463 39.051 38.460 0.213 0.000 1.120 142 Y HN 0.246 nan 8.280 nan 0.000 0.491 143 L N 8.500 129.483 121.223 -0.400 0.000 2.385 143 L HA 0.196 4.550 4.340 0.023 0.000 0.285 143 L C 1.188 177.718 176.870 -0.566 0.000 1.125 143 L CA 0.312 54.916 54.840 -0.394 0.000 0.890 143 L CB 0.177 42.075 42.059 -0.269 0.000 1.251 143 L HN 0.776 nan 8.230 nan 0.000 0.445 144 I N 1.776 122.087 120.570 -0.431 0.000 2.202 144 I HA -0.155 4.029 4.170 0.023 0.000 0.242 144 I C 0.939 176.981 176.117 -0.124 0.000 1.091 144 I CA 1.379 62.517 61.300 -0.270 0.000 1.368 144 I CB 0.041 38.029 38.000 -0.019 0.000 1.058 144 I HN 0.713 nan 8.210 nan 0.000 0.410 145 N N -1.471 117.190 118.700 -0.064 0.000 3.229 145 N HA 0.291 5.045 4.740 0.023 0.000 0.315 145 N C 0.222 175.676 175.510 -0.092 0.000 1.520 145 N CA -0.801 52.224 53.050 -0.042 0.000 0.769 145 N CB 1.167 39.683 38.487 0.049 0.000 1.766 145 N HN -0.148 nan 8.380 nan 0.000 0.618 146 R N 0.185 120.625 120.500 -0.100 0.000 2.323 146 R HA 0.022 4.376 4.340 0.023 0.000 0.198 146 R C -0.307 175.912 176.300 -0.135 0.000 0.988 146 R CA 1.202 57.223 56.100 -0.133 0.000 1.041 146 R CB 0.089 30.256 30.300 -0.221 0.000 0.926 146 R HN 0.500 nan 8.270 nan 0.000 0.476 147 D N -1.777 118.488 120.400 -0.224 0.000 2.531 147 D HA 0.043 4.697 4.640 0.023 0.000 0.263 147 D C -0.328 175.481 176.300 -0.819 0.000 1.057 147 D CA 0.637 54.279 54.000 -0.597 0.000 0.909 147 D CB 0.201 40.706 40.800 -0.490 0.000 1.236 147 D HN 0.020 nan 8.370 nan 0.000 0.494 148 W N 1.335 122.490 121.300 -0.242 0.000 2.820 148 W HA 0.620 5.293 4.660 0.023 0.000 0.350 148 W C -0.392 176.047 176.519 -0.134 0.000 1.116 148 W CA -0.844 56.417 57.345 -0.140 0.000 1.146 148 W CB 1.502 30.948 29.460 -0.023 0.000 1.433 148 W HN -0.285 nan 8.180 nan 0.000 0.561 149 L N -0.289 121.076 121.223 0.236 0.000 2.671 149 L HA 0.833 5.186 4.340 0.023 0.000 0.259 149 L C -1.841 175.170 176.870 0.235 0.000 1.021 149 L CA -1.122 53.797 54.840 0.130 0.000 0.871 149 L CB 0.750 42.796 42.059 -0.023 0.000 1.472 149 L HN 0.317 nan 8.230 nan 0.000 0.410 150 V N 1.689 121.759 119.914 0.260 0.000 2.715 150 V HA 0.675 4.809 4.120 0.023 0.000 0.310 150 V C -0.465 175.809 176.094 0.300 0.000 1.054 150 V CA -0.341 62.125 62.300 0.277 0.000 0.928 150 V CB 2.111 34.095 31.823 0.269 0.000 1.007 150 V HN 1.037 nan 8.190 nan 0.000 0.437 151 N N 2.884 121.770 118.700 0.310 0.000 2.284 151 N HA 0.713 5.466 4.740 0.023 0.000 0.289 151 N C -1.308 174.435 175.510 0.388 0.000 1.179 151 N CA -0.619 52.642 53.050 0.350 0.000 0.774 151 N CB 2.085 40.788 38.487 0.360 0.000 1.548 151 N HN 0.631 nan 8.380 nan 0.000 0.473 152 M N 1.232 121.050 119.600 0.364 0.000 2.591 152 M HA 0.508 5.002 4.480 0.023 0.000 0.306 152 M C -1.290 175.145 176.300 0.225 0.000 1.190 152 M CA -0.779 54.733 55.300 0.353 0.000 0.889 152 M CB 2.116 34.912 32.600 0.328 0.000 1.728 152 M HN 0.590 nan 8.290 nan 0.000 0.458 153 S N 1.303 117.103 115.700 0.165 0.000 2.548 153 S HA 0.625 5.109 4.470 0.023 0.000 0.278 153 S C -1.979 172.693 174.600 0.121 0.000 1.150 153 S CA -0.622 57.652 58.200 0.123 0.000 0.907 153 S CB 1.590 65.023 63.200 0.388 0.000 1.108 153 S HN 0.449 nan 8.310 nan 0.000 0.459 154 V N 4.749 124.652 119.914 -0.020 0.000 2.444 154 V HA 0.632 4.766 4.120 0.023 0.000 0.294 154 V C -1.236 174.893 176.094 0.058 0.000 1.022 154 V CA -0.405 61.870 62.300 -0.041 0.000 0.850 154 V CB 1.259 33.029 31.823 -0.089 0.000 0.992 154 V HN 0.852 nan 8.190 nan 0.000 0.426 155 W N 3.905 125.147 121.300 -0.096 0.000 2.666 155 W HA 0.658 5.332 4.660 0.024 0.000 0.334 155 W C -0.755 175.759 176.519 -0.007 0.000 1.051 155 W CA -0.990 56.346 57.345 -0.015 0.000 1.224 155 W CB 1.153 30.586 29.460 -0.044 0.000 1.405 155 W HN 0.505 nan 8.180 nan 0.000 0.513 156 Y N 3.097 123.428 120.300 0.051 0.000 2.393 156 Y HA 0.740 5.304 4.550 0.023 0.000 0.341 156 Y C -0.584 175.220 175.900 -0.159 0.000 0.988 156 Y CA -1.521 56.396 58.100 -0.305 0.000 1.078 156 Y CB 1.341 39.455 38.460 -0.577 0.000 1.203 156 Y HN 0.369 nan 8.280 nan 0.000 0.453 157 M N 4.648 123.684 119.600 -0.939 0.000 2.324 157 M HA 0.231 4.725 4.480 0.023 0.000 0.288 157 M C -1.711 174.275 176.300 -0.524 0.000 1.097 157 M CA -0.840 54.169 55.300 -0.486 0.000 0.928 157 M CB 1.974 34.396 32.600 -0.296 0.000 1.648 157 M HN 0.501 nan 8.290 nan 0.000 0.460 158 D N 4.080 124.340 120.400 -0.233 0.000 2.402 158 D HA 0.350 5.003 4.640 0.023 0.000 0.235 158 D C -0.617 175.617 176.300 -0.109 0.000 1.226 158 D CA 0.463 54.385 54.000 -0.129 0.000 0.918 158 D CB 0.255 41.053 40.800 -0.004 0.000 1.043 158 D HN 0.416 nan 8.370 nan 0.000 0.506 159 I N 2.324 122.806 120.570 -0.146 0.000 2.502 159 I HA 0.192 4.376 4.170 0.023 0.000 0.276 159 I C -0.357 175.735 176.117 -0.042 0.000 1.057 159 I CA -0.653 60.585 61.300 -0.103 0.000 1.163 159 I CB 1.015 38.907 38.000 -0.181 0.000 1.288 159 I HN -0.046 nan 8.210 nan 0.000 0.479 160 D N 3.455 123.856 120.400 0.001 0.000 2.217 160 D HA 0.592 5.246 4.640 0.023 0.000 0.243 160 D C -0.017 176.303 176.300 0.033 0.000 1.054 160 D CA 0.064 54.071 54.000 0.012 0.000 0.838 160 D CB 2.285 43.097 40.800 0.021 0.000 1.162 160 D HN 0.322 nan 8.370 nan 0.000 0.472 161 T N -0.067 114.487 114.554 -0.001 0.000 2.647 161 T HA 0.762 5.126 4.350 0.023 0.000 0.295 161 T C -1.560 173.119 174.700 -0.035 0.000 1.126 161 T CA -0.534 61.557 62.100 -0.015 0.000 1.040 161 T CB 1.325 70.131 68.868 -0.102 0.000 1.472 161 T HN 0.376 nan 8.240 nan 0.000 0.500 162 T N -0.006 114.526 114.554 -0.036 0.000 2.971 162 T HA 0.788 5.151 4.350 0.023 0.000 0.304 162 T C -0.559 174.140 174.700 -0.001 0.000 1.038 162 T CA -0.663 61.437 62.100 -0.001 0.000 1.007 162 T CB 1.278 70.175 68.868 0.048 0.000 1.055 162 T HN 0.862 nan 8.240 nan 0.000 0.451 163 A N 3.630 126.467 122.820 0.028 0.000 2.331 163 A HA 0.716 5.050 4.320 0.023 0.000 0.283 163 A C -0.072 177.609 177.584 0.162 0.000 1.142 163 A CA -0.824 51.261 52.037 0.081 0.000 0.812 163 A CB 0.243 19.321 19.000 0.130 0.000 1.074 163 A HN 0.826 nan 8.150 nan 0.000 0.497 164 N N 1.198 119.981 118.700 0.138 0.000 2.314 164 N HA 0.665 5.419 4.740 0.023 0.000 0.294 164 N C -1.268 174.323 175.510 0.135 0.000 1.029 164 N CA 0.025 53.060 53.050 -0.024 0.000 0.845 164 N CB 1.893 40.356 38.487 -0.039 0.000 1.321 164 N HN 0.739 nan 8.380 nan 0.000 0.481 165 Y N -1.515 118.757 120.300 -0.047 0.000 2.814 165 Y HA 0.466 5.030 4.550 0.023 0.000 0.348 165 Y C -1.595 174.310 175.900 0.007 0.000 1.245 165 Y CA -1.219 56.935 58.100 0.090 0.000 1.086 165 Y CB 1.004 39.679 38.460 0.358 0.000 1.373 165 Y HN 0.106 nan 8.280 nan 0.000 0.451 166 K N 1.742 122.214 120.400 0.121 0.000 2.203 166 K HA 0.622 4.956 4.320 0.023 0.000 0.251 166 K C -1.568 175.087 176.600 0.092 0.000 0.944 166 K CA -0.952 55.325 56.287 -0.017 0.000 0.829 166 K CB 2.502 35.001 32.500 -0.002 0.000 1.125 166 K HN 0.744 nan 8.250 nan 0.000 0.430 167 L N 2.723 123.955 121.223 0.016 0.000 2.356 167 L HA 0.214 4.567 4.340 0.023 0.000 0.264 167 L C 0.733 177.593 176.870 -0.018 0.000 1.029 167 L CA 0.365 55.221 54.840 0.026 0.000 0.897 167 L CB 0.239 42.332 42.059 0.057 0.000 1.256 167 L HN 1.077 nan 8.230 nan 0.000 0.444 168 G N 2.819 111.601 108.800 -0.030 0.000 2.542 168 G HA2 -0.413 3.561 3.960 0.023 0.000 0.251 168 G HA3 -0.413 3.561 3.960 0.023 0.000 0.251 168 G C 0.666 175.554 174.900 -0.020 0.000 1.016 168 G CA 0.865 45.949 45.100 -0.027 0.000 0.646 168 G HN 0.801 nan 8.290 nan 0.000 0.553 169 G N -1.542 107.243 108.800 -0.024 0.000 2.478 169 G HA2 0.635 4.608 3.960 0.023 0.000 0.211 169 G HA3 0.635 4.608 3.960 0.023 0.000 0.211 169 G C 0.852 175.731 174.900 -0.035 0.000 1.726 169 G CA 1.800 46.885 45.100 -0.025 0.000 0.725 169 G HN 1.690 nan 8.290 nan 0.000 0.654 170 A N -1.309 121.474 122.820 -0.062 0.000 2.431 170 A HA 0.329 4.663 4.320 0.023 0.000 0.221 170 A C 0.540 178.017 177.584 -0.177 0.000 1.291 170 A CA 0.004 51.984 52.037 -0.095 0.000 1.135 170 A CB -0.131 18.836 19.000 -0.054 0.000 1.095 170 A HN 0.204 nan 8.150 nan 0.000 0.461 171 Q N 1.964 121.649 119.800 -0.192 0.000 2.546 171 Q HA -0.024 4.330 4.340 0.023 0.000 0.237 171 Q C 0.268 175.882 176.000 -0.644 0.000 1.333 171 Q CA 0.554 56.196 55.803 -0.269 0.000 0.877 171 Q CB -0.101 28.541 28.738 -0.159 0.000 1.629 171 Q HN 0.785 nan 8.270 nan 0.000 0.549 172 Q N 1.972 121.371 119.800 -0.668 0.000 2.225 172 Q HA 0.148 4.502 4.340 0.023 0.000 0.259 172 Q C -0.833 174.412 176.000 -1.258 0.000 0.872 172 Q CA -0.179 55.007 55.803 -1.028 0.000 1.042 172 Q CB 0.507 28.779 28.738 -0.777 0.000 1.142 172 Q HN 0.366 nan 8.270 nan 0.000 0.463 173 H N 0.842 119.731 119.070 -0.302 0.000 3.181 173 H HA 0.431 5.002 4.556 0.026 0.000 0.331 173 H C -1.423 173.871 175.328 -0.057 0.000 0.988 173 H CA -0.503 55.471 56.048 -0.123 0.000 1.449 173 H CB 1.449 31.159 29.762 -0.086 0.000 1.749 173 H HN 0.221 nan 8.280 nan 0.000 0.501 174 D N 1.078 121.536 120.400 0.096 0.000 2.661 174 D HA 0.231 4.885 4.640 0.023 0.000 0.228 174 D C -0.310 175.992 176.300 0.003 0.000 1.183 174 D CA -0.530 53.494 54.000 0.041 0.000 0.844 174 D CB 2.413 43.238 40.800 0.041 0.000 1.555 174 D HN 0.197 nan 8.370 nan 0.000 0.453 175 S N 0.509 116.181 115.700 -0.047 0.000 2.452 175 S HA 0.428 4.912 4.470 0.023 0.000 0.284 175 S C 0.016 174.563 174.600 -0.089 0.000 1.171 175 S CA -0.633 57.537 58.200 -0.050 0.000 1.064 175 S CB 0.908 64.085 63.200 -0.037 0.000 0.967 175 S HN 0.160 nan 8.310 nan 0.000 0.484 176 V N 5.142 125.020 119.914 -0.061 0.000 2.435 176 V HA 0.472 4.606 4.120 0.023 0.000 0.290 176 V C 0.083 176.169 176.094 -0.013 0.000 1.030 176 V CA -0.682 61.605 62.300 -0.022 0.000 0.881 176 V CB 1.372 33.184 31.823 -0.018 0.000 0.983 176 V HN 0.717 nan 8.190 nan 0.000 0.445 177 R N 3.875 124.388 120.500 0.022 0.000 2.371 177 R HA 0.462 4.815 4.340 0.023 0.000 0.312 177 R C -0.149 176.151 176.300 -0.001 0.000 0.980 177 R CA -0.572 55.531 56.100 0.004 0.000 0.867 177 R CB 1.463 31.770 30.300 0.013 0.000 1.163 177 R HN 0.557 nan 8.270 nan 0.000 0.492 178 L N 0.935 122.127 121.223 -0.052 0.000 2.145 178 L HA 0.039 4.393 4.340 0.023 0.000 0.201 178 L C 0.196 176.985 176.870 -0.135 0.000 1.075 178 L CA 0.801 55.579 54.840 -0.104 0.000 0.773 178 L CB -0.013 41.943 42.059 -0.172 0.000 0.936 178 L HN 0.590 nan 8.230 nan 0.000 0.451 179 D N 0.065 120.352 120.400 -0.189 0.000 2.779 179 D HA -0.148 4.506 4.640 0.023 0.000 0.223 179 D C -2.191 173.853 176.300 -0.427 0.000 1.227 179 D CA 0.465 54.273 54.000 -0.319 0.000 0.653 179 D CB -1.031 39.693 40.800 -0.128 0.000 0.973 179 D HN 0.259 nan 8.370 nan 0.000 0.402 180 P HA 0.275 nan 4.420 nan 0.000 0.279 180 P C -0.228 176.829 177.300 -0.406 0.000 1.252 180 P CA -0.596 62.330 63.100 -0.290 0.000 0.811 180 P CB 0.755 32.326 31.700 -0.215 0.000 1.035 181 W N 0.529 121.786 121.300 -0.071 0.000 2.496 181 W HA 0.464 5.137 4.660 0.022 0.000 0.327 181 W C -0.557 175.868 176.519 -0.156 0.000 1.086 181 W CA -0.346 56.948 57.345 -0.085 0.000 1.222 181 W CB 1.492 30.952 29.460 -0.001 0.000 1.304 181 W HN 0.006 nan 8.180 nan 0.000 0.547 182 V N 3.694 123.593 119.914 -0.024 0.000 2.495 182 V HA 0.448 4.582 4.120 0.023 0.000 0.298 182 V C -0.866 175.132 176.094 -0.159 0.000 1.031 182 V CA -1.088 61.177 62.300 -0.058 0.000 0.871 182 V CB 0.952 32.653 31.823 -0.203 0.000 0.988 182 V HN 0.232 nan 8.190 nan 0.000 0.432 183 F N 4.646 124.633 119.950 0.062 0.000 2.426 183 F HA 0.705 5.245 4.527 0.022 0.000 0.348 183 F C 0.089 175.779 175.800 -0.184 0.000 1.124 183 F CA -0.458 57.511 58.000 -0.052 0.000 1.008 183 F CB 1.755 40.672 39.000 -0.138 0.000 1.139 183 F HN 0.358 nan 8.300 nan 0.000 0.452 184 M N 4.957 124.521 119.600 -0.060 0.000 2.395 184 M HA 0.603 5.097 4.480 0.023 0.000 0.307 184 M C -2.016 174.194 176.300 -0.150 0.000 1.091 184 M CA -0.284 54.979 55.300 -0.061 0.000 0.919 184 M CB 1.645 34.343 32.600 0.163 0.000 1.662 184 M HN 0.545 nan 8.290 nan 0.000 0.440 185 F N 2.844 122.925 119.950 0.219 0.000 2.529 185 F HA 0.700 5.241 4.527 0.023 0.000 0.320 185 F C 0.012 175.912 175.800 0.167 0.000 1.118 185 F CA -0.551 57.561 58.000 0.186 0.000 0.915 185 F CB 2.250 41.339 39.000 0.148 0.000 1.161 185 F HN 0.723 nan 8.300 nan 0.000 0.445 186 S N 2.020 117.945 115.700 0.375 0.000 2.661 186 S HA 0.924 5.408 4.470 0.023 0.000 0.268 186 S C -1.519 173.234 174.600 0.255 0.000 1.162 186 S CA -0.930 57.432 58.200 0.272 0.000 0.817 186 S CB 1.623 64.964 63.200 0.235 0.000 1.141 186 S HN 0.918 nan 8.310 nan 0.000 0.477 187 A N -0.362 122.601 122.820 0.238 0.000 2.401 187 A HA 0.972 5.305 4.320 0.023 0.000 0.310 187 A C 0.072 177.827 177.584 0.285 0.000 1.075 187 A CA -0.431 51.772 52.037 0.277 0.000 0.746 187 A CB 1.294 20.464 19.000 0.282 0.000 1.277 187 A HN 1.806 nan 8.150 nan 0.000 0.425 188 G N -0.587 108.392 108.800 0.299 0.000 2.563 188 G HA2 0.554 4.528 3.960 0.023 0.000 0.302 188 G HA3 0.554 4.528 3.960 0.023 0.000 0.302 188 G C -1.835 173.122 174.900 0.095 0.000 1.301 188 G CA -0.370 44.855 45.100 0.208 0.000 0.965 188 G HN 0.682 nan 8.290 nan 0.000 0.480 189 Y N 0.877 121.027 120.300 -0.251 0.000 2.446 189 Y HA 0.659 5.223 4.550 0.023 0.000 0.338 189 Y C 0.439 175.953 175.900 -0.644 0.000 1.055 189 Y CA -1.012 56.672 58.100 -0.693 0.000 1.101 189 Y CB 1.563 39.490 38.460 -0.888 0.000 1.221 189 Y HN 0.397 nan 8.280 nan 0.000 0.460 190 R N 4.654 124.452 120.500 -1.169 0.000 2.532 190 R HA 0.474 4.828 4.340 0.023 0.000 0.295 190 R C -1.920 173.800 176.300 -0.967 0.000 0.968 190 R CA -0.786 54.820 56.100 -0.824 0.000 0.916 190 R CB 1.448 31.366 30.300 -0.637 0.000 1.124 190 R HN 0.539 nan 8.270 nan 0.000 0.463 191 F N 1.511 121.319 119.950 -0.237 0.000 2.499 191 F HA 0.349 4.889 4.527 0.023 0.000 0.333 191 F C 0.323 176.039 175.800 -0.139 0.000 1.138 191 F CA -0.856 57.120 58.000 -0.040 0.000 0.945 191 F CB 1.202 40.328 39.000 0.210 0.000 1.181 191 F HN 0.470 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.169 119.070 0.165 0.000 2.539 192 H HA 0.000 4.570 4.556 0.023 0.000 0.296 192 H CA 0.000 56.110 56.048 0.104 0.000 1.023 192 H CB 0.000 29.768 29.762 0.010 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496