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_E 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 -0.154 0.000 1.382 2 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 2 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 3 A N 0.879 123.618 122.820 -0.136 0.000 2.546 3 A HA 0.404 4.723 4.320 -0.001 0.000 0.243 3 A C 1.363 178.863 177.584 -0.141 0.000 1.063 3 A CA 1.548 53.489 52.037 -0.161 0.000 0.757 3 A CB -0.349 18.594 19.000 -0.094 0.000 0.991 3 A HN 0.565 nan 8.150 nan 0.000 0.503 4 G N 1.077 109.711 108.800 -0.278 0.000 2.217 4 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.246 4 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.246 4 G C 0.262 175.150 174.900 -0.020 0.000 0.990 4 G CA 0.485 45.537 45.100 -0.081 0.000 0.627 4 G HN 1.082 nan 8.290 nan 0.000 0.522 5 E N -0.265 119.841 120.200 -0.157 0.000 2.366 5 E HA 0.566 4.915 4.350 -0.001 0.000 0.266 5 E C -1.001 175.683 176.600 0.140 0.000 1.051 5 E CA -0.824 55.552 56.400 -0.040 0.000 0.884 5 E CB 0.393 29.999 29.700 -0.157 0.000 1.006 5 E HN 0.290 nan 8.360 nan 0.000 0.417 6 F N 5.695 125.726 119.950 0.135 0.000 2.539 6 F HA 0.464 4.990 4.527 -0.001 0.000 0.318 6 F C -1.748 174.268 175.800 0.361 0.000 1.135 6 F CA -0.941 57.191 58.000 0.220 0.000 0.915 6 F CB 0.800 39.929 39.000 0.216 0.000 1.176 6 F HN 0.398 nan 8.300 nan 0.000 0.440 7 F N 5.299 124.935 119.950 -0.524 0.000 2.588 7 F HA 0.712 5.239 4.527 -0.001 0.000 0.310 7 F C -1.345 174.145 175.800 -0.517 0.000 1.082 7 F CA -1.326 56.428 58.000 -0.410 0.000 0.929 7 F CB 1.779 40.575 39.000 -0.339 0.000 1.254 7 F HN 0.533 nan 8.300 nan 0.000 0.455 8 M N 3.863 123.376 119.600 -0.147 0.000 2.383 8 M HA 0.579 5.058 4.480 -0.001 0.000 0.325 8 M C -1.336 174.946 176.300 -0.030 0.000 1.092 8 M CA -0.493 54.689 55.300 -0.196 0.000 0.961 8 M CB 1.787 34.392 32.600 0.009 0.000 1.672 8 M HN 0.890 nan 8.290 nan 0.000 0.438 9 R N 2.815 123.263 120.500 -0.086 0.000 2.589 9 R HA 0.841 5.181 4.340 -0.001 0.000 0.293 9 R C -1.304 174.997 176.300 0.002 0.000 0.963 9 R CA -0.778 55.353 56.100 0.051 0.000 0.905 9 R CB 2.067 32.446 30.300 0.132 0.000 1.144 9 R HN 0.755 nan 8.270 nan 0.000 0.459 10 A N 1.159 124.028 122.820 0.081 0.000 2.374 10 A HA 0.862 5.181 4.320 -0.001 0.000 0.305 10 A C -0.516 177.136 177.584 0.114 0.000 1.053 10 A CA -0.395 51.683 52.037 0.068 0.000 0.726 10 A CB 2.030 21.076 19.000 0.077 0.000 1.229 10 A HN 0.841 nan 8.150 nan 0.000 0.431 11 G N -0.043 108.818 108.800 0.101 0.000 2.341 11 G HA2 0.586 4.546 3.960 -0.001 0.000 0.299 11 G HA3 0.586 4.546 3.960 -0.001 0.000 0.299 11 G C -0.512 174.458 174.900 0.117 0.000 1.274 11 G CA 0.178 45.360 45.100 0.136 0.000 0.853 11 G HN 1.729 nan 8.290 nan 0.000 0.493 12 S N -0.762 115.035 115.700 0.161 0.000 2.525 12 S HA 0.763 5.233 4.470 -0.001 0.000 0.278 12 S C 0.058 174.735 174.600 0.128 0.000 1.234 12 S CA 0.324 58.607 58.200 0.138 0.000 1.058 12 S CB 1.545 64.856 63.200 0.184 0.000 0.983 12 S HN 2.025 nan 8.310 nan 0.000 0.495 13 A N 2.943 125.830 122.820 0.111 0.000 2.330 13 A HA 0.716 5.035 4.320 -0.001 0.000 0.313 13 A C -0.140 177.591 177.584 0.244 0.000 1.124 13 A CA -0.740 51.379 52.037 0.136 0.000 0.774 13 A CB 1.197 20.276 19.000 0.131 0.000 1.198 13 A HN 0.779 nan 8.150 nan 0.000 0.465 14 T N 2.077 116.765 114.554 0.223 0.000 2.809 14 T HA 0.474 4.823 4.350 -0.001 0.000 0.284 14 T C -0.498 174.349 174.700 0.244 0.000 0.992 14 T CA -0.279 61.981 62.100 0.267 0.000 0.957 14 T CB 1.229 70.225 68.868 0.212 0.000 0.942 14 T HN 0.424 nan 8.240 nan 0.000 0.439 15 V N 5.212 125.230 119.914 0.172 0.000 2.407 15 V HA 0.436 4.556 4.120 -0.001 0.000 0.278 15 V C 0.305 176.503 176.094 0.172 0.000 1.037 15 V CA -0.636 61.688 62.300 0.041 0.000 0.900 15 V CB 0.913 32.592 31.823 -0.239 0.000 0.983 15 V HN 0.711 nan 8.190 nan 0.000 0.459 16 R N 6.006 126.627 120.500 0.201 0.000 2.363 16 R HA 0.328 4.667 4.340 -0.001 0.000 0.297 16 R C -2.770 173.621 176.300 0.152 0.000 1.208 16 R CA -1.737 54.495 56.100 0.220 0.000 1.121 16 R CB 1.481 31.990 30.300 0.349 0.000 1.124 16 R HN 0.460 nan 8.270 nan 0.000 0.561 17 P HA -0.051 nan 4.420 nan 0.000 0.265 17 P C -0.272 177.057 177.300 0.048 0.000 1.193 17 P CA 0.235 63.308 63.100 -0.044 0.000 0.765 17 P CB 0.884 32.489 31.700 -0.157 0.000 0.823 18 T N 2.780 117.360 114.554 0.044 0.000 2.907 18 T HA 0.213 4.563 4.350 -0.001 0.000 0.284 18 T C 0.356 175.105 174.700 0.082 0.000 1.004 18 T CA -0.277 61.891 62.100 0.114 0.000 1.063 18 T CB 0.598 69.549 68.868 0.140 0.000 0.992 18 T HN 0.319 nan 8.240 nan 0.000 0.483 30 G N -0.011 108.844 108.800 0.092 0.000 2.478 30 G HA2 0.521 4.480 3.960 -0.001 0.000 0.317 30 G HA3 0.521 4.480 3.960 -0.001 0.000 0.317 30 G C -1.641 173.361 174.900 0.170 0.000 1.259 30 G CA -0.526 44.641 45.100 0.110 0.000 0.933 30 G HN 0.459 nan 8.290 nan 0.000 0.478 31 F N 4.498 124.454 119.950 0.010 0.000 2.329 31 F HA 0.453 4.982 4.527 0.003 0.000 0.362 31 F C 0.876 176.678 175.800 0.002 0.000 1.113 31 F CA -1.247 56.756 58.000 0.004 0.000 1.212 31 F CB 0.533 39.533 39.000 0.001 0.000 1.509 31 F HN 0.418 nan 8.300 nan 0.000 0.546 32 S N 3.181 118.773 115.700 -0.181 0.000 2.646 32 S HA 0.862 5.332 4.470 -0.001 0.000 0.276 32 S C -0.834 173.585 174.600 -0.302 0.000 1.222 32 S CA -0.640 57.458 58.200 -0.169 0.000 1.014 32 S CB 2.057 65.211 63.200 -0.077 0.000 0.991 32 S HN 0.261 nan 8.310 nan 0.000 0.533 33 V N 1.647 121.447 119.914 -0.190 0.000 2.567 33 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 33 V C 0.481 176.544 176.094 -0.052 0.000 1.047 33 V CA -0.749 61.446 62.300 -0.174 0.000 0.880 33 V CB 1.308 32.996 31.823 -0.225 0.000 1.009 33 V HN 1.114 nan 8.190 nan 0.000 0.429 34 T N 3.951 118.510 114.554 0.008 0.000 2.855 34 T HA 0.145 4.494 4.350 -0.001 0.000 0.314 34 T C 0.362 175.179 174.700 0.194 0.000 1.077 34 T CA -0.034 62.109 62.100 0.073 0.000 1.095 34 T CB 0.224 69.125 68.868 0.054 0.000 0.987 34 T HN 0.688 nan 8.240 nan 0.000 0.546 35 N N 2.910 121.701 118.700 0.151 0.000 2.515 35 N HA 0.374 5.113 4.740 -0.001 0.000 0.279 35 N C -0.673 174.939 175.510 0.170 0.000 1.164 35 N CA -0.419 52.747 53.050 0.194 0.000 0.982 35 N CB 0.994 39.558 38.487 0.128 0.000 1.170 35 N HN 0.679 nan 8.380 nan 0.000 0.474 36 N N -1.128 117.687 118.700 0.192 0.000 2.308 36 N HA 0.270 5.010 4.740 -0.001 0.000 0.283 36 N C -1.808 173.841 175.510 0.231 0.000 1.105 36 N CA -0.489 52.619 53.050 0.097 0.000 0.840 36 N CB 1.729 40.126 38.487 -0.150 0.000 1.633 36 N HN 0.368 nan 8.380 nan 0.000 0.476 37 T N 1.678 116.319 114.554 0.144 0.000 2.792 37 T HA 0.535 4.884 4.350 -0.001 0.000 0.280 37 T C -1.223 173.476 174.700 -0.001 0.000 0.990 37 T CA -0.346 61.843 62.100 0.150 0.000 0.960 37 T CB 0.662 69.596 68.868 0.110 0.000 0.939 37 T HN 0.374 nan 8.240 nan 0.000 0.439 38 Q N 2.390 122.126 119.800 -0.106 0.000 2.668 38 Q HA 0.418 4.758 4.340 -0.001 0.000 0.298 38 Q C -0.698 175.178 176.000 -0.208 0.000 1.071 38 Q CA -0.957 54.643 55.803 -0.338 0.000 0.789 38 Q CB 2.001 30.174 28.738 -0.942 0.000 1.497 38 Q HN 0.717 nan 8.270 nan 0.000 0.460 39 L N 1.332 122.433 121.223 -0.203 0.000 2.462 39 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 39 L C -0.073 176.743 176.870 -0.090 0.000 1.166 39 L CA 0.349 55.129 54.840 -0.099 0.000 0.880 39 L CB 0.223 42.236 42.059 -0.076 0.000 1.142 39 L HN 0.671 nan 8.230 nan 0.000 0.473 40 G N 6.254 115.041 108.800 -0.021 0.000 2.415 40 G HA2 0.626 4.585 3.960 -0.001 0.000 0.327 40 G HA3 0.626 4.585 3.960 -0.001 0.000 0.327 40 G C -1.236 173.655 174.900 -0.015 0.000 1.182 40 G CA -0.551 44.544 45.100 -0.007 0.000 0.924 40 G HN 0.576 nan 8.290 nan 0.000 0.470 41 L N 1.648 122.842 121.223 -0.049 0.000 2.436 41 L HA 0.630 4.969 4.340 -0.001 0.000 0.268 41 L C -0.135 176.562 176.870 -0.288 0.000 0.974 41 L CA -0.891 53.844 54.840 -0.175 0.000 0.826 41 L CB 2.893 44.858 42.059 -0.156 0.000 1.291 41 L HN 0.724 nan 8.230 nan 0.000 0.406 42 T N -1.002 113.296 114.554 -0.426 0.000 2.886 42 T HA 0.730 5.079 4.350 -0.001 0.000 0.292 42 T C -0.914 173.385 174.700 -0.668 0.000 1.012 42 T CA -0.551 61.354 62.100 -0.325 0.000 0.982 42 T CB 1.291 70.179 68.868 0.033 0.000 1.018 42 T HN 0.153 nan 8.240 nan 0.000 0.451 43 F N 1.274 121.220 119.950 -0.007 0.000 2.449 43 F HA 0.662 5.188 4.527 -0.001 0.000 0.342 43 F C 0.577 176.313 175.800 -0.106 0.000 1.127 43 F CA -0.671 57.290 58.000 -0.065 0.000 0.975 43 F CB 2.363 41.496 39.000 0.222 0.000 1.146 43 F HN 0.641 nan 8.300 nan 0.000 0.444 44 T N 2.106 116.454 114.554 -0.343 0.000 2.900 44 T HA 0.437 4.786 4.350 -0.001 0.000 0.295 44 T C -1.970 172.674 174.700 -0.094 0.000 1.044 44 T CA -0.790 61.122 62.100 -0.314 0.000 0.995 44 T CB 1.867 70.261 68.868 -0.790 0.000 1.072 44 T HN 0.453 nan 8.240 nan 0.000 0.473 45 Y N 2.237 122.537 120.300 -0.001 0.000 2.462 45 Y HA 0.604 5.153 4.550 -0.001 0.000 0.346 45 Y C -1.093 174.839 175.900 0.053 0.000 0.976 45 Y CA -1.597 56.565 58.100 0.103 0.000 1.044 45 Y CB 1.425 39.970 38.460 0.141 0.000 1.230 45 Y HN 0.417 nan 8.280 nan 0.000 0.455 46 M N 5.816 124.964 119.600 -0.754 0.000 2.108 46 M HA 0.305 4.784 4.480 -0.001 0.000 0.347 46 M C 0.929 176.875 176.300 -0.591 0.000 1.326 46 M CA -0.010 54.962 55.300 -0.546 0.000 1.126 46 M CB 0.324 32.667 32.600 -0.428 0.000 1.606 46 M HN 0.961 nan 8.290 nan 0.000 0.462 47 A N 3.845 126.550 122.820 -0.192 0.000 1.858 47 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 47 A C 1.342 178.877 177.584 -0.083 0.000 1.190 47 A CA 2.240 54.264 52.037 -0.022 0.000 0.617 47 A CB -0.262 18.770 19.000 0.054 0.000 0.827 47 A HN 0.761 nan 8.150 nan 0.000 0.443 48 T N -5.424 109.058 114.554 -0.120 0.000 2.573 48 T HA 0.432 4.781 4.350 -0.001 0.000 0.259 48 T C 0.022 174.610 174.700 -0.186 0.000 0.886 48 T CA 0.200 62.227 62.100 -0.121 0.000 1.110 48 T CB 0.478 69.296 68.868 -0.084 0.000 1.421 48 T HN -0.034 nan 8.240 nan 0.000 0.523 49 D N 0.184 120.478 120.400 -0.178 0.000 2.363 49 D HA 0.168 4.807 4.640 -0.001 0.000 0.220 49 D C 0.867 176.986 176.300 -0.301 0.000 0.994 49 D CA 0.745 54.621 54.000 -0.206 0.000 0.890 49 D CB -0.136 40.577 40.800 -0.145 0.000 0.906 49 D HN 0.495 nan 8.370 nan 0.000 0.530 50 N N -1.148 117.301 118.700 -0.418 0.000 2.325 50 N HA 0.202 4.942 4.740 -0.001 0.000 0.220 50 N C 0.047 175.156 175.510 -0.668 0.000 1.176 50 N CA -0.154 52.454 53.050 -0.737 0.000 0.861 50 N CB 1.428 39.087 38.487 -1.380 0.000 1.230 50 N HN -0.004 nan 8.380 nan 0.000 0.479 51 I N 1.152 121.486 120.570 -0.394 0.000 2.342 51 I HA 0.447 4.617 4.170 -0.001 0.000 0.291 51 I C 0.461 176.571 176.117 -0.012 0.000 1.010 51 I CA -0.546 60.685 61.300 -0.115 0.000 1.308 51 I CB 1.133 39.145 38.000 0.020 0.000 1.400 51 I HN 0.012 nan 8.210 nan 0.000 0.488 52 G N 4.966 113.833 108.800 0.112 0.000 2.498 52 G HA2 0.652 4.611 3.960 -0.001 0.000 0.312 52 G HA3 0.652 4.611 3.960 -0.001 0.000 0.312 52 G C -1.480 173.510 174.900 0.150 0.000 1.230 52 G CA -0.438 44.753 45.100 0.152 0.000 0.968 52 G HN 0.321 nan 8.290 nan 0.000 0.481 53 V N 0.766 120.774 119.914 0.156 0.000 2.444 53 V HA 0.565 4.684 4.120 -0.001 0.000 0.294 53 V C -0.428 175.761 176.094 0.158 0.000 1.022 53 V CA -0.543 61.857 62.300 0.167 0.000 0.850 53 V CB 1.468 33.413 31.823 0.203 0.000 0.992 53 V HN 0.853 nan 8.190 nan 0.000 0.426 54 E N 4.658 124.951 120.200 0.155 0.000 2.314 54 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 54 E C -2.008 174.734 176.600 0.238 0.000 0.884 54 E CA -0.698 55.803 56.400 0.169 0.000 0.753 54 E CB 2.278 32.060 29.700 0.137 0.000 1.213 54 E HN 0.504 nan 8.360 nan 0.000 0.432 55 L N 5.830 127.223 121.223 0.283 0.000 2.333 55 L HA 0.466 4.805 4.340 -0.001 0.000 0.280 55 L C -1.624 175.450 176.870 0.339 0.000 1.004 55 L CA -0.788 54.238 54.840 0.309 0.000 0.820 55 L CB 1.329 43.567 42.059 0.299 0.000 1.247 55 L HN 0.625 nan 8.230 nan 0.000 0.416 56 L N 5.430 126.808 121.223 0.258 0.000 2.295 56 L HA 0.828 5.168 4.340 -0.001 0.000 0.285 56 L C -0.563 176.370 176.870 0.105 0.000 1.035 56 L CA 0.060 54.967 54.840 0.112 0.000 0.806 56 L CB 1.368 43.299 42.059 -0.213 0.000 1.214 56 L HN 0.748 nan 8.230 nan 0.000 0.426 57 A N 4.105 127.003 122.820 0.129 0.000 2.413 57 A HA 1.028 5.347 4.320 -0.001 0.000 0.307 57 A C -1.078 176.550 177.584 0.073 0.000 1.087 57 A CA -0.038 52.090 52.037 0.151 0.000 0.750 57 A CB 1.615 20.803 19.000 0.315 0.000 1.296 57 A HN 1.375 nan 8.150 nan 0.000 0.423 58 A N 0.279 123.133 122.820 0.056 0.000 2.606 58 A HA 0.836 5.155 4.320 -0.001 0.000 0.293 58 A C 0.086 177.611 177.584 -0.098 0.000 1.082 58 A CA 0.064 52.079 52.037 -0.038 0.000 0.685 58 A CB 0.500 19.495 19.000 -0.008 0.000 1.284 58 A HN 1.833 nan 8.150 nan 0.000 0.408 59 T N 0.299 114.725 114.554 -0.213 0.000 2.766 59 T HA 0.545 4.894 4.350 -0.001 0.000 0.295 59 T C -2.436 172.089 174.700 -0.293 0.000 1.024 59 T CA -1.183 60.801 62.100 -0.193 0.000 1.018 59 T CB 0.145 68.892 68.868 -0.201 0.000 1.002 59 T HN 0.468 nan 8.240 nan 0.000 0.532 60 P HA 0.246 nan 4.420 nan 0.000 0.271 60 P C -0.828 176.277 177.300 -0.325 0.000 1.216 60 P CA -0.402 62.607 63.100 -0.151 0.000 0.771 60 P CB 0.170 31.903 31.700 0.056 0.000 0.864 61 F N 2.026 121.748 119.950 -0.380 0.000 2.382 61 F HA 0.422 4.949 4.527 -0.000 0.000 0.331 61 F C 1.606 177.150 175.800 -0.427 0.000 1.121 61 F CA -0.008 57.716 58.000 -0.460 0.000 1.183 61 F CB 0.921 39.530 39.000 -0.651 0.000 1.207 61 F HN 0.206 nan 8.300 nan 0.000 0.555 62 R N 2.447 122.754 120.500 -0.321 0.000 2.502 62 R HA 0.366 4.706 4.340 -0.001 0.000 0.300 62 R C -1.661 174.307 176.300 -0.553 0.000 0.984 62 R CA -0.557 55.271 56.100 -0.454 0.000 0.882 62 R CB 0.786 30.927 30.300 -0.265 0.000 1.180 62 R HN 0.737 nan 8.270 nan 0.000 0.444 63 H N 2.804 121.772 119.070 -0.170 0.000 2.679 63 H HA 0.395 4.951 4.556 -0.000 0.000 0.367 63 H C -0.681 174.561 175.328 -0.142 0.000 1.162 63 H CA -0.894 55.097 56.048 -0.095 0.000 1.181 63 H CB 2.241 31.986 29.762 -0.027 0.000 1.693 63 H HN 0.385 nan 8.280 nan 0.000 0.538 64 K N 2.031 122.436 120.400 0.009 0.000 2.221 64 K HA 0.532 4.851 4.320 -0.001 0.000 0.258 64 K C -0.240 176.305 176.600 -0.092 0.000 0.944 64 K CA -0.486 55.768 56.287 -0.055 0.000 0.823 64 K CB 2.020 34.491 32.500 -0.048 0.000 1.113 64 K HN 0.345 nan 8.250 nan 0.000 0.431 65 I N 0.829 121.318 120.570 -0.135 0.000 2.750 65 I HA 0.651 4.820 4.170 -0.001 0.000 0.308 65 I C 0.440 176.460 176.117 -0.162 0.000 1.016 65 I CA -0.585 60.568 61.300 -0.244 0.000 1.098 65 I CB 2.113 39.923 38.000 -0.317 0.000 1.279 65 I HN 0.843 nan 8.210 nan 0.000 0.454 66 G N 1.818 110.495 108.800 -0.206 0.000 2.321 66 G HA2 0.500 4.459 3.960 -0.001 0.000 0.296 66 G HA3 0.500 4.459 3.960 -0.001 0.000 0.296 66 G C -1.185 173.688 174.900 -0.044 0.000 1.287 66 G CA -0.146 44.911 45.100 -0.071 0.000 0.846 66 G HN 0.699 nan 8.290 nan 0.000 0.508 67 T N -2.724 111.841 114.554 0.018 0.000 2.864 67 T HA 0.609 4.959 4.350 -0.001 0.000 0.289 67 T C 1.174 175.894 174.700 0.034 0.000 1.082 67 T CA -0.155 61.970 62.100 0.041 0.000 1.009 67 T CB 2.396 71.307 68.868 0.072 0.000 1.234 67 T HN 0.706 nan 8.240 nan 0.000 0.526 68 R N 0.127 120.649 120.500 0.036 0.000 2.088 68 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 68 R C 2.420 178.738 176.300 0.031 0.000 1.136 68 R CA 2.020 58.137 56.100 0.028 0.000 0.926 68 R CB -1.117 29.200 30.300 0.028 0.000 0.837 68 R HN 0.792 nan 8.270 nan 0.000 0.429 69 A N -0.174 122.670 122.820 0.040 0.000 1.844 69 A HA -0.255 4.065 4.320 -0.001 0.000 0.214 69 A C 2.280 179.906 177.584 0.070 0.000 1.217 69 A CA 2.508 54.574 52.037 0.049 0.000 0.644 69 A CB -1.734 17.296 19.000 0.050 0.000 0.850 69 A HN 0.593 nan 8.150 nan 0.000 0.456 70 T N -2.037 112.585 114.554 0.112 0.000 2.653 70 T HA 0.207 4.556 4.350 -0.001 0.000 0.268 70 T C 1.314 176.081 174.700 0.111 0.000 1.035 70 T CA 2.721 64.953 62.100 0.220 0.000 1.154 70 T CB -1.010 68.010 68.868 0.253 0.000 0.862 70 T HN 2.307 nan 8.240 nan 0.000 0.441 71 G N 0.891 109.730 108.800 0.064 0.000 2.484 71 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.225 71 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.225 71 G C -1.123 173.792 174.900 0.026 0.000 1.250 71 G CA -0.078 45.029 45.100 0.010 0.000 0.926 71 G HN 0.574 nan 8.290 nan 0.000 0.581 72 D N 0.885 121.283 120.400 -0.003 0.000 2.443 72 D HA 0.413 5.052 4.640 -0.001 0.000 0.239 72 D C 1.338 177.682 176.300 0.075 0.000 1.136 72 D CA 1.079 55.085 54.000 0.009 0.000 0.879 72 D CB 1.110 41.902 40.800 -0.013 0.000 1.195 72 D HN 1.027 nan 8.370 nan 0.000 0.443 73 I N -1.508 119.116 120.570 0.089 0.000 4.541 73 I HA 0.573 4.742 4.170 -0.001 0.000 0.337 73 I C -0.030 176.227 176.117 0.233 0.000 1.338 73 I CA -0.321 61.083 61.300 0.174 0.000 1.244 73 I CB 0.318 38.419 38.000 0.168 0.000 1.417 73 I HN 0.293 nan 8.210 nan 0.000 0.501 74 A N 0.163 123.032 122.820 0.081 0.000 2.567 74 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 74 A C -0.749 176.773 177.584 -0.104 0.000 1.048 74 A CA 0.112 52.123 52.037 -0.043 0.000 0.661 74 A CB 0.488 19.333 19.000 -0.258 0.000 1.288 74 A HN 0.421 nan 8.150 nan 0.000 0.424 75 T N -0.791 113.676 114.554 -0.146 0.000 2.893 75 T HA 0.716 5.065 4.350 -0.001 0.000 0.293 75 T C -1.232 173.343 174.700 -0.208 0.000 1.027 75 T CA -0.473 61.526 62.100 -0.168 0.000 0.988 75 T CB 1.302 70.074 68.868 -0.159 0.000 1.043 75 T HN 1.457 nan 8.240 nan 0.000 0.461 76 V N 4.571 124.351 119.914 -0.224 0.000 2.876 76 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 76 V C -0.711 175.237 176.094 -0.243 0.000 1.085 76 V CA -0.871 61.352 62.300 -0.128 0.000 0.945 76 V CB 2.156 34.004 31.823 0.043 0.000 1.017 76 V HN 0.984 nan 8.190 nan 0.000 0.428 77 H N 3.701 122.738 119.070 -0.055 0.000 2.797 77 H HA 0.726 5.281 4.556 -0.001 0.000 0.372 77 H C -1.093 174.006 175.328 -0.381 0.000 1.168 77 H CA -0.461 55.402 56.048 -0.307 0.000 1.163 77 H CB 2.593 31.973 29.762 -0.638 0.000 1.778 77 H HN 0.937 nan 8.280 nan 0.000 0.551 78 H N -0.177 118.709 119.070 -0.307 0.000 3.037 78 H HA 0.340 4.896 4.556 -0.000 0.000 0.336 78 H C -1.864 173.413 175.328 -0.086 0.000 1.323 78 H CA -0.835 54.969 56.048 -0.406 0.000 1.159 78 H CB 1.123 30.390 29.762 -0.825 0.000 1.882 78 H HN 0.399 nan 8.280 nan 0.000 0.535 79 L N 2.499 123.774 121.223 0.085 0.000 2.325 79 L HA 0.369 4.708 4.340 -0.001 0.000 0.281 79 L C -2.300 174.604 176.870 0.057 0.000 1.004 79 L CA -1.684 53.242 54.840 0.143 0.000 0.823 79 L CB 2.779 44.950 42.059 0.188 0.000 1.236 79 L HN 0.473 nan 8.230 nan 0.000 0.415 80 P HA 0.243 nan 4.420 nan 0.000 0.239 80 P C -2.589 174.688 177.300 -0.039 0.000 1.880 80 P CA -1.613 61.458 63.100 -0.048 0.000 1.088 80 P CB 0.207 31.861 31.700 -0.076 0.000 1.721 81 P HA -0.017 nan 4.420 nan 0.000 0.263 81 P C -0.360 176.964 177.300 0.039 0.000 1.175 81 P CA 1.169 64.296 63.100 0.045 0.000 0.761 81 P CB 0.473 32.220 31.700 0.079 0.000 0.794 82 T N 3.685 118.280 114.554 0.068 0.000 2.912 82 T HA 0.479 4.829 4.350 -0.001 0.000 0.299 82 T C -0.484 174.341 174.700 0.208 0.000 1.052 82 T CA -0.556 61.623 62.100 0.132 0.000 0.996 82 T CB 1.357 70.314 68.868 0.149 0.000 1.070 82 T HN 0.307 nan 8.240 nan 0.000 0.465 83 L N 4.176 125.525 121.223 0.210 0.000 2.333 83 L HA 0.690 5.029 4.340 -0.001 0.000 0.280 83 L C -1.154 175.843 176.870 0.212 0.000 1.004 83 L CA -0.749 54.213 54.840 0.203 0.000 0.820 83 L CB 1.084 43.242 42.059 0.165 0.000 1.247 83 L HN 0.519 nan 8.230 nan 0.000 0.416 84 M N 3.841 123.565 119.600 0.207 0.000 2.518 84 M HA 0.524 5.003 4.480 -0.001 0.000 0.300 84 M C -0.649 175.729 176.300 0.130 0.000 1.175 84 M CA -0.496 54.902 55.300 0.164 0.000 0.890 84 M CB 1.929 34.620 32.600 0.151 0.000 1.710 84 M HN 0.571 nan 8.290 nan 0.000 0.453 85 A N 2.495 125.380 122.820 0.109 0.000 2.288 85 A HA 0.740 5.059 4.320 -0.001 0.000 0.320 85 A C -0.643 176.996 177.584 0.093 0.000 1.217 85 A CA -0.471 51.631 52.037 0.108 0.000 0.840 85 A CB 0.971 20.034 19.000 0.105 0.000 1.179 85 A HN 0.838 nan 8.150 nan 0.000 0.504 86 Q N 1.234 121.091 119.800 0.094 0.000 2.496 86 Q HA 0.539 4.878 4.340 -0.001 0.000 0.286 86 Q C -1.353 174.699 176.000 0.086 0.000 1.103 86 Q CA -0.683 55.145 55.803 0.042 0.000 0.813 86 Q CB 2.561 31.243 28.738 -0.092 0.000 1.444 86 Q HN 0.806 nan 8.270 nan 0.000 0.443 87 W N 1.715 122.899 121.300 -0.193 0.000 2.687 87 W HA 0.384 5.044 4.660 -0.001 0.000 0.328 87 W C -2.084 174.209 176.519 -0.376 0.000 1.012 87 W CA -0.551 56.657 57.345 -0.228 0.000 1.262 87 W CB 0.932 30.225 29.460 -0.277 0.000 1.331 87 W HN 0.691 nan 8.180 nan 0.000 0.433 88 Y N 5.552 125.454 120.300 -0.663 0.000 2.326 88 Y HA 0.282 4.831 4.550 -0.001 0.000 0.337 88 Y C 0.391 176.023 175.900 -0.447 0.000 1.023 88 Y CA -0.198 57.701 58.100 -0.335 0.000 1.143 88 Y CB 0.519 38.812 38.460 -0.278 0.000 1.183 88 Y HN 0.100 nan 8.280 nan 0.000 0.485 89 F N 1.321 121.329 119.950 0.098 0.000 2.390 89 F HA 0.491 5.017 4.527 -0.002 0.000 0.307 89 F C 1.354 177.200 175.800 0.077 0.000 1.227 89 F CA 0.583 58.673 58.000 0.150 0.000 1.179 89 F CB -0.061 39.023 39.000 0.139 0.000 1.280 89 F HN 0.722 nan 8.300 nan 0.000 0.548 90 G N 1.166 110.140 108.800 0.289 0.000 2.539 90 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.256 90 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.256 90 G C -1.197 173.755 174.900 0.088 0.000 1.233 90 G CA 0.088 45.292 45.100 0.172 0.000 0.936 90 G HN 1.067 nan 8.290 nan 0.000 0.571 91 D N -2.385 118.043 120.400 0.046 0.000 2.781 91 D HA 0.750 5.390 4.640 -0.001 0.000 0.295 91 D C 1.258 177.532 176.300 -0.042 0.000 1.143 91 D CA 0.561 54.556 54.000 -0.007 0.000 1.076 91 D CB 0.674 41.480 40.800 0.010 0.000 1.444 91 D HN 1.338 nan 8.370 nan 0.000 0.567 92 A N -0.451 122.331 122.820 -0.064 0.000 2.070 92 A HA -0.041 4.279 4.320 -0.001 0.000 0.220 92 A C 1.839 179.382 177.584 -0.069 0.000 1.159 92 A CA 2.066 54.052 52.037 -0.086 0.000 0.656 92 A CB -1.030 17.922 19.000 -0.080 0.000 0.800 92 A HN 0.605 nan 8.150 nan 0.000 0.453 93 S N -1.192 114.485 115.700 -0.038 0.000 2.535 93 S HA 0.179 4.648 4.470 -0.001 0.000 0.214 93 S C 0.615 175.211 174.600 -0.007 0.000 0.980 93 S CA 0.250 58.433 58.200 -0.028 0.000 0.907 93 S CB -0.248 62.943 63.200 -0.015 0.000 0.790 93 S HN 0.234 nan 8.310 nan 0.000 0.510 94 S N 2.246 117.953 115.700 0.012 0.000 2.537 94 S HA 0.215 4.684 4.470 -0.001 0.000 0.286 94 S C 0.825 175.455 174.600 0.050 0.000 1.299 94 S CA -0.359 57.879 58.200 0.063 0.000 1.067 94 S CB 0.938 64.194 63.200 0.094 0.000 0.864 94 S HN 0.410 nan 8.310 nan 0.000 0.494 95 K N 1.233 121.693 120.400 0.100 0.000 2.400 95 K HA 0.125 4.445 4.320 -0.001 0.000 0.194 95 K C -0.139 176.593 176.600 0.220 0.000 1.033 95 K CA 0.464 56.774 56.287 0.039 0.000 1.021 95 K CB 0.235 32.762 32.500 0.046 0.000 0.808 95 K HN 0.647 nan 8.250 nan 0.000 0.505 96 F N 1.613 121.645 119.950 0.137 0.000 2.500 96 F HA 0.320 4.846 4.527 -0.001 0.000 0.349 96 F C -1.002 174.907 175.800 0.181 0.000 1.127 96 F CA -0.951 57.182 58.000 0.222 0.000 0.998 96 F CB 0.779 39.914 39.000 0.225 0.000 1.237 96 F HN -0.331 nan 8.300 nan 0.000 0.439 97 R N 7.477 127.948 120.500 -0.049 0.000 2.407 97 R HA 0.327 4.667 4.340 -0.001 0.000 0.298 97 R C -2.784 173.542 176.300 0.043 0.000 1.166 97 R CA -1.829 54.265 56.100 -0.010 0.000 1.006 97 R CB 1.275 31.662 30.300 0.146 0.000 1.145 97 R HN 0.362 nan 8.270 nan 0.000 0.538 98 P HA 0.069 nan 4.420 nan 0.000 0.274 98 P C -1.225 176.247 177.300 0.287 0.000 1.256 98 P CA -0.005 63.035 63.100 -0.100 0.000 0.795 98 P CB 0.607 32.103 31.700 -0.340 0.000 1.038 99 Y N -2.678 117.653 120.300 0.051 0.000 2.638 99 Y HA 0.719 5.268 4.550 -0.001 0.000 0.335 99 Y C -1.715 174.199 175.900 0.023 0.000 1.155 99 Y CA -1.345 56.758 58.100 0.006 0.000 1.046 99 Y CB 0.585 38.636 38.460 -0.681 0.000 1.303 99 Y HN 0.137 nan 8.280 nan 0.000 0.460 100 V N 0.793 120.843 119.914 0.227 0.000 2.925 100 V HA 0.971 5.090 4.120 -0.001 0.000 0.311 100 V C -0.188 175.952 176.094 0.076 0.000 1.104 100 V CA -0.191 62.173 62.300 0.106 0.000 0.954 100 V CB 1.806 33.736 31.823 0.178 0.000 1.022 100 V HN 1.300 nan 8.190 nan 0.000 0.427 101 G N 1.200 110.001 108.800 0.001 0.000 2.690 101 G HA2 0.878 4.837 3.960 -0.001 0.000 0.293 101 G HA3 0.878 4.837 3.960 -0.001 0.000 0.293 101 G C -1.469 173.428 174.900 -0.004 0.000 1.399 101 G CA -0.156 44.943 45.100 -0.002 0.000 0.890 101 G HN 1.216 nan 8.290 nan 0.000 0.485 102 A N -0.692 122.149 122.820 0.035 0.000 2.486 102 A HA 1.033 5.353 4.320 -0.001 0.000 0.300 102 A C 0.136 177.770 177.584 0.083 0.000 1.048 102 A CA 0.167 52.237 52.037 0.054 0.000 0.696 102 A CB 1.878 20.909 19.000 0.052 0.000 1.278 102 A HN 2.266 nan 8.150 nan 0.000 0.405 103 G N 0.001 108.865 108.800 0.107 0.000 2.500 103 G HA2 0.536 4.495 3.960 -0.001 0.000 0.299 103 G HA3 0.536 4.495 3.960 -0.001 0.000 0.299 103 G C -1.689 173.300 174.900 0.148 0.000 1.242 103 G CA -0.020 45.160 45.100 0.133 0.000 0.859 103 G HN 1.314 nan 8.290 nan 0.000 0.481 104 I N 1.426 122.100 120.570 0.174 0.000 2.509 104 I HA 0.542 4.711 4.170 -0.001 0.000 0.293 104 I C -1.470 174.764 176.117 0.194 0.000 1.020 104 I CA -0.896 60.525 61.300 0.202 0.000 1.088 104 I CB 1.681 39.834 38.000 0.254 0.000 1.267 104 I HN 0.601 nan 8.210 nan 0.000 0.430 105 N N 6.419 125.218 118.700 0.165 0.000 2.319 105 N HA 0.317 5.057 4.740 -0.001 0.000 0.305 105 N C -2.213 173.304 175.510 0.011 0.000 1.103 105 N CA -0.220 52.875 53.050 0.076 0.000 0.815 105 N CB 2.313 40.804 38.487 0.008 0.000 1.288 105 N HN 0.622 nan 8.380 nan 0.000 0.493 106 Y N 1.113 121.247 120.300 -0.276 0.000 2.373 106 Y HA 0.358 4.907 4.550 -0.001 0.000 0.336 106 Y C -1.131 174.541 175.900 -0.379 0.000 0.979 106 Y CA -0.500 57.255 58.100 -0.575 0.000 1.080 106 Y CB 1.632 39.510 38.460 -0.970 0.000 1.190 106 Y HN 0.472 nan 8.280 nan 0.000 0.446 107 T N 4.900 118.799 114.554 -1.092 0.000 2.841 107 T HA 0.628 4.977 4.350 -0.001 0.000 0.285 107 T C -1.240 172.865 174.700 -0.991 0.000 0.991 107 T CA -0.300 61.278 62.100 -0.870 0.000 0.966 107 T CB 0.707 69.172 68.868 -0.672 0.000 0.962 107 T HN 0.699 nan 8.240 nan 0.000 0.438 108 T N 5.367 119.513 114.554 -0.680 0.000 2.807 108 T HA 0.597 4.946 4.350 -0.001 0.000 0.279 108 T C -0.846 173.752 174.700 -0.169 0.000 0.993 108 T CA -0.339 61.578 62.100 -0.304 0.000 0.970 108 T CB 0.415 69.287 68.868 0.005 0.000 0.950 108 T HN 0.476 nan 8.240 nan 0.000 0.441 109 F N 3.906 123.922 119.950 0.109 0.000 2.404 109 F HA 0.728 5.255 4.527 -0.000 0.000 0.339 109 F C 0.023 175.947 175.800 0.205 0.000 1.105 109 F CA -1.063 56.993 58.000 0.093 0.000 1.087 109 F CB 0.806 39.825 39.000 0.032 0.000 1.143 109 F HN 0.590 nan 8.300 nan 0.000 0.491 110 F N -0.742 119.361 119.950 0.255 0.000 2.693 110 F HA 0.525 5.051 4.527 -0.001 0.000 0.309 110 F C -0.683 175.228 175.800 0.186 0.000 1.129 110 F CA -1.913 56.187 58.000 0.166 0.000 0.948 110 F CB 1.020 40.071 39.000 0.085 0.000 1.315 110 F HN 0.392 nan 8.300 nan 0.000 0.447 111 D N 1.442 122.020 120.400 0.297 0.000 2.848 111 D HA -0.186 4.453 4.640 -0.001 0.000 0.245 111 D C -1.446 174.988 176.300 0.223 0.000 1.122 111 D CA 0.606 54.737 54.000 0.218 0.000 0.769 111 D CB -0.871 39.994 40.800 0.108 0.000 1.025 111 D HN 0.728 nan 8.370 nan 0.000 0.423 112 N N 0.581 119.348 118.700 0.113 0.000 2.392 112 N HA 0.727 5.466 4.740 -0.001 0.000 0.283 112 N C 0.280 175.744 175.510 -0.077 0.000 1.003 112 N CA 0.068 53.115 53.050 -0.005 0.000 0.892 112 N CB 1.944 40.409 38.487 -0.036 0.000 1.193 112 N HN 0.342 nan 8.380 nan 0.000 0.487 113 G N 0.802 109.511 108.800 -0.152 0.000 2.720 113 G HA2 0.565 4.524 3.960 -0.001 0.000 0.295 113 G HA3 0.565 4.524 3.960 -0.001 0.000 0.295 113 G C -1.422 173.350 174.900 -0.214 0.000 1.437 113 G CA -0.595 44.414 45.100 -0.151 0.000 0.886 113 G HN 0.284 nan 8.290 nan 0.000 0.509 114 F N 0.944 120.902 119.950 0.013 0.000 2.371 114 F HA 0.326 4.852 4.527 -0.002 0.000 0.329 114 F C 1.218 177.026 175.800 0.015 0.000 1.107 114 F CA -0.576 57.422 58.000 -0.003 0.000 1.137 114 F CB 1.422 40.413 39.000 -0.014 0.000 1.214 114 F HN 0.640 nan 8.300 nan 0.000 0.536 115 N N 0.107 118.936 118.700 0.215 0.000 2.374 115 N HA 0.066 4.805 4.740 -0.001 0.000 0.284 115 N C 0.356 175.951 175.510 0.141 0.000 1.280 115 N CA -0.350 52.784 53.050 0.140 0.000 0.963 115 N CB 0.168 38.719 38.487 0.107 0.000 1.141 115 N HN 0.445 nan 8.380 nan 0.000 0.565 116 D N -1.690 118.778 120.400 0.115 0.000 2.123 116 D HA -0.184 4.455 4.640 -0.001 0.000 0.196 116 D C 1.479 177.856 176.300 0.128 0.000 0.992 116 D CA 1.537 55.600 54.000 0.104 0.000 0.833 116 D CB -0.450 40.405 40.800 0.091 0.000 0.954 116 D HN 0.580 nan 8.370 nan 0.000 0.455 117 H N 0.310 119.395 119.070 0.026 0.000 2.353 117 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 117 H C 2.156 177.482 175.328 -0.003 0.000 1.090 117 H CA 1.834 57.889 56.048 0.012 0.000 1.327 117 H CB -0.552 29.218 29.762 0.014 0.000 1.383 117 H HN 0.169 nan 8.280 nan 0.000 0.508 118 G N 0.293 109.145 108.800 0.086 0.000 2.418 118 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 118 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 118 G C 1.595 176.404 174.900 -0.153 0.000 1.158 118 G CA 0.853 45.927 45.100 -0.043 0.000 0.771 118 G HN 0.376 nan 8.290 nan 0.000 0.545 119 K N 0.241 120.619 120.400 -0.037 0.000 2.057 119 K HA -0.045 4.274 4.320 -0.001 0.000 0.207 119 K C 2.369 178.924 176.600 -0.075 0.000 1.049 119 K CA 1.246 57.505 56.287 -0.048 0.000 0.931 119 K CB -0.127 32.386 32.500 0.022 0.000 0.714 119 K HN 0.246 nan 8.250 nan 0.000 0.440 120 E N 0.511 120.667 120.200 -0.073 0.000 2.209 120 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 120 E C 1.511 178.030 176.600 -0.136 0.000 0.993 120 E CA 1.098 57.442 56.400 -0.093 0.000 0.819 120 E CB 0.036 29.675 29.700 -0.102 0.000 0.745 120 E HN 0.357 nan 8.360 nan 0.000 0.477 121 A N -0.865 121.847 122.820 -0.180 0.000 2.251 121 A HA 0.363 4.682 4.320 -0.001 0.000 0.209 121 A C 1.546 179.040 177.584 -0.149 0.000 1.187 121 A CA 0.704 52.635 52.037 -0.176 0.000 0.823 121 A CB -0.082 18.792 19.000 -0.209 0.000 0.846 121 A HN 0.297 nan 8.150 nan 0.000 0.486 122 G N -1.204 107.510 108.800 -0.143 0.000 2.134 122 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.209 122 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.209 122 G C -0.095 174.705 174.900 -0.166 0.000 0.993 122 G CA 0.070 45.099 45.100 -0.119 0.000 0.669 122 G HN 0.392 nan 8.290 nan 0.000 0.519 123 L N 1.397 122.434 121.223 -0.309 0.000 2.307 123 L HA 0.779 5.118 4.340 -0.001 0.000 0.282 123 L C 0.759 177.439 176.870 -0.316 0.000 1.051 123 L CA 0.068 54.561 54.840 -0.579 0.000 0.804 123 L CB 1.800 42.966 42.059 -1.489 0.000 1.197 123 L HN 0.565 nan 8.230 nan 0.000 0.431 124 S N -0.360 115.319 115.700 -0.035 0.000 2.661 124 S HA 0.394 4.864 4.470 -0.001 0.000 0.268 124 S C -1.225 173.606 174.600 0.385 0.000 1.162 124 S CA -0.981 57.374 58.200 0.258 0.000 0.817 124 S CB 1.484 64.759 63.200 0.125 0.000 1.141 124 S HN 0.625 nan 8.310 nan 0.000 0.477 125 D N 0.486 121.054 120.400 0.280 0.000 2.803 125 D HA -0.104 4.536 4.640 -0.001 0.000 0.233 125 D C -0.636 175.822 176.300 0.264 0.000 1.182 125 D CA 0.809 54.936 54.000 0.211 0.000 0.726 125 D CB -0.968 39.915 40.800 0.138 0.000 0.987 125 D HN 0.595 nan 8.370 nan 0.000 0.412 126 L N 0.759 122.110 121.223 0.214 0.000 2.325 126 L HA 0.662 5.002 4.340 -0.001 0.000 0.279 126 L C 0.166 177.051 176.870 0.025 0.000 1.054 126 L CA -0.002 54.889 54.840 0.085 0.000 0.804 126 L CB 1.542 43.331 42.059 -0.449 0.000 1.200 126 L HN 0.378 nan 8.230 nan 0.000 0.436 127 S N 4.110 119.834 115.700 0.040 0.000 2.586 127 S HA 0.609 5.078 4.470 -0.001 0.000 0.277 127 S C -1.701 172.913 174.600 0.023 0.000 1.131 127 S CA -0.903 57.324 58.200 0.045 0.000 0.848 127 S CB 1.514 64.765 63.200 0.085 0.000 1.091 127 S HN 0.376 nan 8.310 nan 0.000 0.453 128 L N 1.944 123.165 121.223 -0.003 0.000 2.362 128 L HA 0.666 5.005 4.340 -0.001 0.000 0.271 128 L C 0.066 176.963 176.870 0.046 0.000 1.002 128 L CA -0.544 54.230 54.840 -0.109 0.000 0.818 128 L CB 1.716 43.437 42.059 -0.562 0.000 1.298 128 L HN 0.888 nan 8.230 nan 0.000 0.420 129 K N 0.959 121.394 120.400 0.057 0.000 2.118 129 K HA 0.253 4.573 4.320 -0.001 0.000 0.264 129 K C -0.618 176.105 176.600 0.205 0.000 1.000 129 K CA -0.707 55.665 56.287 0.142 0.000 0.929 129 K CB 0.733 33.307 32.500 0.122 0.000 1.021 129 K HN 0.587 nan 8.250 nan 0.000 0.463 130 D N 0.788 121.320 120.400 0.220 0.000 2.364 130 D HA -0.030 4.610 4.640 -0.001 0.000 0.236 130 D C -0.302 176.089 176.300 0.151 0.000 1.221 130 D CA 0.500 54.594 54.000 0.156 0.000 0.891 130 D CB 1.079 42.012 40.800 0.222 0.000 1.190 130 D HN 0.342 nan 8.370 nan 0.000 0.449 131 S N -0.407 115.272 115.700 -0.036 0.000 2.540 131 S HA 0.529 4.998 4.470 -0.001 0.000 0.275 131 S C -2.048 172.531 174.600 -0.035 0.000 1.123 131 S CA -0.822 57.415 58.200 0.061 0.000 0.907 131 S CB 0.604 63.839 63.200 0.058 0.000 1.081 131 S HN 0.401 nan 8.310 nan 0.000 0.476 132 W N 1.634 122.995 121.300 0.102 0.000 2.781 132 W HA 0.796 5.455 4.660 -0.002 0.000 0.345 132 W C 0.423 176.980 176.519 0.064 0.000 1.085 132 W CA -0.186 57.238 57.345 0.132 0.000 1.198 132 W CB 2.174 31.729 29.460 0.159 0.000 1.423 132 W HN 1.039 nan 8.180 nan 0.000 0.532 133 G N -0.044 108.924 108.800 0.280 0.000 2.489 133 G HA2 0.573 4.532 3.960 -0.001 0.000 0.291 133 G HA3 0.573 4.532 3.960 -0.001 0.000 0.291 133 G C -1.464 173.515 174.900 0.132 0.000 1.487 133 G CA -0.529 44.668 45.100 0.162 0.000 0.795 133 G HN 0.710 nan 8.290 nan 0.000 0.513 134 A N -0.696 122.186 122.820 0.103 0.000 2.448 134 A HA 0.810 5.130 4.320 -0.001 0.000 0.239 134 A C 0.713 178.349 177.584 0.087 0.000 1.080 134 A CA 0.934 53.030 52.037 0.098 0.000 0.779 134 A CB 0.489 19.540 19.000 0.086 0.000 1.026 134 A HN 2.475 nan 8.150 nan 0.000 0.499 135 A N 0.211 123.095 122.820 0.107 0.000 2.520 135 A HA 0.757 5.076 4.320 -0.001 0.000 0.298 135 A C -0.116 177.541 177.584 0.122 0.000 1.051 135 A CA 0.105 52.215 52.037 0.122 0.000 0.690 135 A CB 1.360 20.462 19.000 0.171 0.000 1.281 135 A HN 2.068 nan 8.150 nan 0.000 0.402 136 G N 0.142 109.017 108.800 0.124 0.000 2.533 136 G HA2 0.715 4.674 3.960 -0.001 0.000 0.304 136 G HA3 0.715 4.674 3.960 -0.001 0.000 0.304 136 G C -1.021 173.878 174.900 -0.002 0.000 1.263 136 G CA -0.429 44.709 45.100 0.063 0.000 0.964 136 G HN 1.258 nan 8.290 nan 0.000 0.479 137 Q N -1.534 118.191 119.800 -0.125 0.000 2.472 137 Q HA 0.658 4.998 4.340 -0.001 0.000 0.281 137 Q C -1.574 174.261 176.000 -0.274 0.000 0.997 137 Q CA -1.121 54.480 55.803 -0.336 0.000 0.828 137 Q CB 2.427 30.660 28.738 -0.843 0.000 1.443 137 Q HN 1.108 nan 8.270 nan 0.000 0.390 138 V N -1.814 117.900 119.914 -0.334 0.000 2.733 138 V HA 1.009 5.128 4.120 -0.001 0.000 0.306 138 V C -0.337 175.426 176.094 -0.551 0.000 1.084 138 V CA 0.313 62.401 62.300 -0.354 0.000 0.905 138 V CB 1.123 32.837 31.823 -0.182 0.000 1.010 138 V HN 1.116 nan 8.190 nan 0.000 0.424 139 G N 1.839 110.047 108.800 -0.986 0.000 2.663 139 G HA2 0.867 4.826 3.960 -0.001 0.000 0.299 139 G HA3 0.867 4.826 3.960 -0.001 0.000 0.299 139 G C -1.174 173.246 174.900 -0.800 0.000 1.372 139 G CA -0.197 44.318 45.100 -0.976 0.000 0.781 139 G HN 2.014 nan 8.290 nan 0.000 0.491 140 V N -2.280 117.505 119.914 -0.214 0.000 2.808 140 V HA 0.768 4.888 4.120 -0.001 0.000 0.308 140 V C -1.903 174.392 176.094 0.335 0.000 1.099 140 V CA -1.069 61.272 62.300 0.067 0.000 0.920 140 V CB 2.064 33.921 31.823 0.057 0.000 1.014 140 V HN 0.529 nan 8.190 nan 0.000 0.425 141 D N 2.650 123.271 120.400 0.368 0.000 2.362 141 D HA 0.464 5.104 4.640 -0.001 0.000 0.247 141 D C -1.588 174.893 176.300 0.302 0.000 1.050 141 D CA -0.031 54.159 54.000 0.316 0.000 0.839 141 D CB 2.210 43.138 40.800 0.213 0.000 1.283 141 D HN 0.789 nan 8.370 nan 0.000 0.477 142 Y N 2.902 123.314 120.300 0.187 0.000 2.388 142 Y HA 0.407 4.956 4.550 -0.001 0.000 0.328 142 Y C -1.101 174.866 175.900 0.111 0.000 0.963 142 Y CA -0.884 57.338 58.100 0.203 0.000 1.240 142 Y CB 0.479 39.067 38.460 0.213 0.000 1.118 142 Y HN 0.241 nan 8.280 nan 0.000 0.484 143 L N 8.485 129.466 121.223 -0.403 0.000 2.385 143 L HA 0.217 4.556 4.340 -0.001 0.000 0.285 143 L C 1.175 177.709 176.870 -0.561 0.000 1.125 143 L CA 0.291 54.895 54.840 -0.393 0.000 0.890 143 L CB 0.227 42.126 42.059 -0.267 0.000 1.251 143 L HN 0.773 nan 8.230 nan 0.000 0.445 144 I N 1.752 122.059 120.570 -0.439 0.000 2.163 144 I HA -0.145 4.024 4.170 -0.001 0.000 0.240 144 I C 0.931 176.973 176.117 -0.125 0.000 1.081 144 I CA 1.349 62.481 61.300 -0.280 0.000 1.353 144 I CB 0.054 38.034 38.000 -0.032 0.000 1.054 144 I HN 0.711 nan 8.210 nan 0.000 0.407 145 N N -1.407 117.255 118.700 -0.064 0.000 3.229 145 N HA 0.291 5.030 4.740 -0.001 0.000 0.315 145 N C 0.240 175.696 175.510 -0.091 0.000 1.520 145 N CA -0.795 52.231 53.050 -0.040 0.000 0.769 145 N CB 1.190 39.708 38.487 0.052 0.000 1.766 145 N HN -0.145 nan 8.380 nan 0.000 0.618 146 R N 0.181 120.621 120.500 -0.098 0.000 2.323 146 R HA 0.019 4.359 4.340 -0.001 0.000 0.198 146 R C -0.290 175.931 176.300 -0.132 0.000 0.988 146 R CA 1.216 57.238 56.100 -0.130 0.000 1.041 146 R CB 0.093 30.262 30.300 -0.218 0.000 0.926 146 R HN 0.503 nan 8.270 nan 0.000 0.476 147 D N -1.724 118.545 120.400 -0.218 0.000 2.597 147 D HA 0.039 4.679 4.640 -0.001 0.000 0.261 147 D C -0.306 175.509 176.300 -0.809 0.000 1.023 147 D CA 0.646 54.295 54.000 -0.584 0.000 0.927 147 D CB 0.181 40.697 40.800 -0.474 0.000 1.168 147 D HN 0.022 nan 8.370 nan 0.000 0.491 148 W N 1.366 122.525 121.300 -0.236 0.000 2.736 148 W HA 0.619 5.278 4.660 -0.001 0.000 0.355 148 W C -0.347 176.090 176.519 -0.137 0.000 1.102 148 W CA -0.844 56.419 57.345 -0.138 0.000 1.164 148 W CB 1.477 30.924 29.460 -0.022 0.000 1.422 148 W HN -0.281 nan 8.180 nan 0.000 0.572 149 L N -0.263 121.098 121.223 0.231 0.000 2.671 149 L HA 0.827 5.166 4.340 -0.001 0.000 0.259 149 L C -1.831 175.176 176.870 0.227 0.000 1.021 149 L CA -1.106 53.806 54.840 0.121 0.000 0.871 149 L CB 0.745 42.785 42.059 -0.031 0.000 1.472 149 L HN 0.321 nan 8.230 nan 0.000 0.410 150 V N 1.726 121.791 119.914 0.252 0.000 2.815 150 V HA 0.685 4.804 4.120 -0.001 0.000 0.314 150 V C -0.441 175.831 176.094 0.296 0.000 1.064 150 V CA -0.345 62.119 62.300 0.273 0.000 0.952 150 V CB 2.131 34.115 31.823 0.268 0.000 1.020 150 V HN 1.044 nan 8.190 nan 0.000 0.439 151 N N 2.669 121.553 118.700 0.307 0.000 2.329 151 N HA 0.708 5.447 4.740 -0.001 0.000 0.282 151 N C -1.352 174.387 175.510 0.382 0.000 1.198 151 N CA -0.620 52.637 53.050 0.345 0.000 0.790 151 N CB 2.092 40.792 38.487 0.356 0.000 1.579 151 N HN 0.629 nan 8.380 nan 0.000 0.475 152 M N 1.251 121.064 119.600 0.354 0.000 2.572 152 M HA 0.503 4.983 4.480 -0.001 0.000 0.299 152 M C -1.327 175.099 176.300 0.211 0.000 1.205 152 M CA -0.764 54.740 55.300 0.341 0.000 0.876 152 M CB 2.131 34.921 32.600 0.317 0.000 1.728 152 M HN 0.589 nan 8.290 nan 0.000 0.458 153 S N 1.388 117.180 115.700 0.154 0.000 2.548 153 S HA 0.653 5.122 4.470 -0.001 0.000 0.278 153 S C -1.985 172.680 174.600 0.109 0.000 1.150 153 S CA -0.615 57.650 58.200 0.109 0.000 0.907 153 S CB 1.628 65.050 63.200 0.370 0.000 1.108 153 S HN 0.453 nan 8.310 nan 0.000 0.459 154 V N 4.657 124.552 119.914 -0.032 0.000 2.444 154 V HA 0.634 4.753 4.120 -0.001 0.000 0.294 154 V C -1.275 174.849 176.094 0.049 0.000 1.022 154 V CA -0.415 61.853 62.300 -0.053 0.000 0.850 154 V CB 1.295 33.059 31.823 -0.098 0.000 0.992 154 V HN 0.855 nan 8.190 nan 0.000 0.426 155 W N 3.882 125.122 121.300 -0.100 0.000 2.666 155 W HA 0.667 5.326 4.660 -0.002 0.000 0.334 155 W C -0.771 175.739 176.519 -0.015 0.000 1.051 155 W CA -0.994 56.340 57.345 -0.019 0.000 1.224 155 W CB 1.178 30.610 29.460 -0.046 0.000 1.405 155 W HN 0.509 nan 8.180 nan 0.000 0.513 156 Y N 3.035 123.361 120.300 0.042 0.000 2.393 156 Y HA 0.747 5.295 4.550 -0.002 0.000 0.341 156 Y C -0.602 175.199 175.900 -0.165 0.000 0.988 156 Y CA -1.544 56.366 58.100 -0.317 0.000 1.078 156 Y CB 1.386 39.493 38.460 -0.589 0.000 1.203 156 Y HN 0.372 nan 8.280 nan 0.000 0.453 157 M N 4.728 123.772 119.600 -0.926 0.000 2.324 157 M HA 0.227 4.706 4.480 -0.001 0.000 0.288 157 M C -1.734 174.261 176.300 -0.509 0.000 1.097 157 M CA -0.816 54.199 55.300 -0.476 0.000 0.928 157 M CB 1.946 34.371 32.600 -0.291 0.000 1.648 157 M HN 0.502 nan 8.290 nan 0.000 0.460 158 D N 4.182 124.447 120.400 -0.224 0.000 2.383 158 D HA 0.337 4.976 4.640 -0.001 0.000 0.245 158 D C -0.595 175.642 176.300 -0.105 0.000 1.263 158 D CA 0.492 54.418 54.000 -0.123 0.000 0.936 158 D CB 0.250 41.049 40.800 -0.000 0.000 1.053 158 D HN 0.423 nan 8.370 nan 0.000 0.507 159 I N 2.335 122.819 120.570 -0.143 0.000 2.502 159 I HA 0.189 4.358 4.170 -0.001 0.000 0.276 159 I C -0.342 175.750 176.117 -0.043 0.000 1.057 159 I CA -0.650 60.590 61.300 -0.101 0.000 1.163 159 I CB 1.001 38.895 38.000 -0.177 0.000 1.288 159 I HN -0.045 nan 8.210 nan 0.000 0.479 160 D N 3.469 123.869 120.400 0.000 0.000 2.217 160 D HA 0.587 5.226 4.640 -0.001 0.000 0.243 160 D C -0.017 176.301 176.300 0.029 0.000 1.054 160 D CA 0.062 54.068 54.000 0.010 0.000 0.838 160 D CB 2.275 43.087 40.800 0.020 0.000 1.162 160 D HN 0.322 nan 8.370 nan 0.000 0.472 161 T N -0.065 114.486 114.554 -0.006 0.000 2.647 161 T HA 0.764 5.113 4.350 -0.001 0.000 0.295 161 T C -1.553 173.124 174.700 -0.038 0.000 1.126 161 T CA -0.533 61.555 62.100 -0.020 0.000 1.040 161 T CB 1.326 70.125 68.868 -0.115 0.000 1.472 161 T HN 0.374 nan 8.240 nan 0.000 0.500 162 T N -0.008 114.524 114.554 -0.038 0.000 2.991 162 T HA 0.784 5.133 4.350 -0.001 0.000 0.303 162 T C -0.561 174.140 174.700 0.002 0.000 1.015 162 T CA -0.655 61.444 62.100 -0.001 0.000 1.007 162 T CB 1.253 70.149 68.868 0.047 0.000 1.034 162 T HN 0.861 nan 8.240 nan 0.000 0.446 163 A N 3.698 126.537 122.820 0.031 0.000 2.331 163 A HA 0.707 5.027 4.320 -0.001 0.000 0.283 163 A C -0.055 177.632 177.584 0.172 0.000 1.142 163 A CA -0.815 51.274 52.037 0.088 0.000 0.812 163 A CB 0.219 19.301 19.000 0.137 0.000 1.074 163 A HN 0.824 nan 8.150 nan 0.000 0.497 164 N N 1.251 120.040 118.700 0.148 0.000 2.314 164 N HA 0.671 5.410 4.740 -0.001 0.000 0.294 164 N C -1.237 174.357 175.510 0.140 0.000 1.029 164 N CA 0.031 53.073 53.050 -0.013 0.000 0.845 164 N CB 1.876 40.351 38.487 -0.020 0.000 1.321 164 N HN 0.738 nan 8.380 nan 0.000 0.481 165 Y N -1.545 118.731 120.300 -0.041 0.000 2.814 165 Y HA 0.459 5.008 4.550 -0.002 0.000 0.348 165 Y C -1.626 174.276 175.900 0.002 0.000 1.245 165 Y CA -1.221 56.933 58.100 0.090 0.000 1.086 165 Y CB 0.996 39.668 38.460 0.354 0.000 1.373 165 Y HN 0.109 nan 8.280 nan 0.000 0.451 166 K N 1.803 122.269 120.400 0.110 0.000 2.203 166 K HA 0.614 4.933 4.320 -0.001 0.000 0.251 166 K C -1.568 175.082 176.600 0.083 0.000 0.944 166 K CA -0.948 55.323 56.287 -0.026 0.000 0.829 166 K CB 2.533 35.028 32.500 -0.008 0.000 1.125 166 K HN 0.747 nan 8.250 nan 0.000 0.430 167 L N 2.781 124.010 121.223 0.011 0.000 2.335 167 L HA 0.211 4.550 4.340 -0.001 0.000 0.268 167 L C 0.756 177.614 176.870 -0.020 0.000 1.037 167 L CA 0.389 55.242 54.840 0.023 0.000 0.895 167 L CB 0.224 42.318 42.059 0.057 0.000 1.266 167 L HN 1.079 nan 8.230 nan 0.000 0.439 168 G N 2.869 111.650 108.800 -0.032 0.000 2.542 168 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.251 168 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.251 168 G C 0.663 175.551 174.900 -0.021 0.000 1.016 168 G CA 0.865 45.947 45.100 -0.029 0.000 0.646 168 G HN 0.806 nan 8.290 nan 0.000 0.553 169 G N -1.560 107.225 108.800 -0.026 0.000 2.478 169 G HA2 0.636 4.595 3.960 -0.001 0.000 0.211 169 G HA3 0.636 4.595 3.960 -0.001 0.000 0.211 169 G C 0.841 175.718 174.900 -0.038 0.000 1.726 169 G CA 1.778 46.861 45.100 -0.027 0.000 0.725 169 G HN 1.682 nan 8.290 nan 0.000 0.654 170 A N -1.287 121.494 122.820 -0.065 0.000 2.431 170 A HA 0.332 4.651 4.320 -0.001 0.000 0.221 170 A C 0.535 178.008 177.584 -0.184 0.000 1.291 170 A CA 0.004 51.981 52.037 -0.100 0.000 1.135 170 A CB -0.119 18.846 19.000 -0.058 0.000 1.095 170 A HN 0.204 nan 8.150 nan 0.000 0.461 171 Q N 1.958 121.639 119.800 -0.198 0.000 2.546 171 Q HA -0.024 4.316 4.340 -0.001 0.000 0.237 171 Q C 0.267 175.878 176.000 -0.648 0.000 1.333 171 Q CA 0.555 56.192 55.803 -0.276 0.000 0.877 171 Q CB -0.101 28.540 28.738 -0.162 0.000 1.629 171 Q HN 0.786 nan 8.270 nan 0.000 0.549 172 Q N 1.956 121.346 119.800 -0.684 0.000 2.225 172 Q HA 0.149 4.488 4.340 -0.001 0.000 0.259 172 Q C -0.837 174.405 176.000 -1.264 0.000 0.872 172 Q CA -0.189 54.991 55.803 -1.039 0.000 1.042 172 Q CB 0.514 28.783 28.738 -0.781 0.000 1.142 172 Q HN 0.363 nan 8.270 nan 0.000 0.463 173 H N 0.854 119.742 119.070 -0.303 0.000 3.224 173 H HA 0.431 4.986 4.556 -0.001 0.000 0.331 173 H C -1.425 173.867 175.328 -0.058 0.000 1.002 173 H CA -0.506 55.468 56.048 -0.124 0.000 1.473 173 H CB 1.436 31.146 29.762 -0.086 0.000 1.830 173 H HN 0.223 nan 8.280 nan 0.000 0.485 174 D N 1.093 121.550 120.400 0.095 0.000 2.756 174 D HA 0.229 4.868 4.640 -0.001 0.000 0.226 174 D C -0.309 175.993 176.300 0.004 0.000 1.186 174 D CA -0.536 53.489 54.000 0.041 0.000 0.845 174 D CB 2.411 43.237 40.800 0.043 0.000 1.610 174 D HN 0.195 nan 8.370 nan 0.000 0.465 175 S N 0.532 116.204 115.700 -0.047 0.000 2.452 175 S HA 0.422 4.891 4.470 -0.001 0.000 0.284 175 S C 0.040 174.585 174.600 -0.091 0.000 1.171 175 S CA -0.634 57.535 58.200 -0.051 0.000 1.064 175 S CB 0.902 64.079 63.200 -0.039 0.000 0.967 175 S HN 0.160 nan 8.310 nan 0.000 0.484 176 V N 5.134 125.010 119.914 -0.063 0.000 2.427 176 V HA 0.471 4.591 4.120 -0.001 0.000 0.286 176 V C 0.104 176.187 176.094 -0.018 0.000 1.034 176 V CA -0.676 61.608 62.300 -0.026 0.000 0.893 176 V CB 1.375 33.184 31.823 -0.022 0.000 0.982 176 V HN 0.717 nan 8.190 nan 0.000 0.452 177 R N 3.867 124.377 120.500 0.018 0.000 2.371 177 R HA 0.457 4.796 4.340 -0.001 0.000 0.312 177 R C -0.166 176.132 176.300 -0.003 0.000 0.980 177 R CA -0.576 55.525 56.100 0.002 0.000 0.867 177 R CB 1.459 31.765 30.300 0.011 0.000 1.163 177 R HN 0.555 nan 8.270 nan 0.000 0.492 178 L N 0.945 122.135 121.223 -0.055 0.000 2.145 178 L HA 0.038 4.377 4.340 -0.001 0.000 0.201 178 L C 0.206 176.995 176.870 -0.136 0.000 1.075 178 L CA 0.811 55.587 54.840 -0.106 0.000 0.773 178 L CB -0.011 41.945 42.059 -0.172 0.000 0.936 178 L HN 0.589 nan 8.230 nan 0.000 0.451 179 D N 0.024 120.310 120.400 -0.190 0.000 2.779 179 D HA -0.149 4.491 4.640 -0.001 0.000 0.223 179 D C -2.182 173.858 176.300 -0.433 0.000 1.227 179 D CA 0.469 54.276 54.000 -0.321 0.000 0.653 179 D CB -1.049 39.672 40.800 -0.132 0.000 0.973 179 D HN 0.262 nan 8.370 nan 0.000 0.402 180 P HA 0.263 nan 4.420 nan 0.000 0.279 180 P C -0.216 176.837 177.300 -0.412 0.000 1.252 180 P CA -0.576 62.350 63.100 -0.290 0.000 0.811 180 P CB 0.747 32.318 31.700 -0.215 0.000 1.035 181 W N 0.487 121.744 121.300 -0.072 0.000 2.496 181 W HA 0.465 5.124 4.660 -0.001 0.000 0.327 181 W C -0.568 175.864 176.519 -0.144 0.000 1.086 181 W CA -0.341 56.956 57.345 -0.080 0.000 1.222 181 W CB 1.496 30.964 29.460 0.014 0.000 1.304 181 W HN 0.007 nan 8.180 nan 0.000 0.547 182 V N 3.651 123.555 119.914 -0.017 0.000 2.495 182 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 182 V C -0.874 175.125 176.094 -0.158 0.000 1.031 182 V CA -1.095 61.174 62.300 -0.051 0.000 0.871 182 V CB 0.967 32.670 31.823 -0.199 0.000 0.988 182 V HN 0.230 nan 8.190 nan 0.000 0.432 183 F N 4.636 124.624 119.950 0.064 0.000 2.426 183 F HA 0.701 5.227 4.527 -0.002 0.000 0.348 183 F C 0.096 175.786 175.800 -0.183 0.000 1.124 183 F CA -0.458 57.512 58.000 -0.050 0.000 1.008 183 F CB 1.732 40.651 39.000 -0.134 0.000 1.139 183 F HN 0.355 nan 8.300 nan 0.000 0.452 184 M N 4.986 124.549 119.600 -0.061 0.000 2.395 184 M HA 0.601 5.080 4.480 -0.001 0.000 0.307 184 M C -2.013 174.202 176.300 -0.142 0.000 1.091 184 M CA -0.292 54.975 55.300 -0.056 0.000 0.919 184 M CB 1.639 34.340 32.600 0.168 0.000 1.662 184 M HN 0.546 nan 8.290 nan 0.000 0.440 185 F N 2.832 122.913 119.950 0.219 0.000 2.529 185 F HA 0.693 5.220 4.527 -0.001 0.000 0.320 185 F C 0.012 175.912 175.800 0.168 0.000 1.118 185 F CA -0.549 57.563 58.000 0.186 0.000 0.915 185 F CB 2.256 41.346 39.000 0.149 0.000 1.161 185 F HN 0.722 nan 8.300 nan 0.000 0.445 186 S N 2.000 117.923 115.700 0.370 0.000 2.672 186 S HA 0.925 5.395 4.470 -0.001 0.000 0.271 186 S C -1.498 173.254 174.600 0.253 0.000 1.171 186 S CA -0.937 57.425 58.200 0.269 0.000 0.817 186 S CB 1.623 64.964 63.200 0.234 0.000 1.150 186 S HN 0.909 nan 8.310 nan 0.000 0.478 187 A N -0.374 122.587 122.820 0.237 0.000 2.374 187 A HA 0.975 5.294 4.320 -0.001 0.000 0.317 187 A C 0.086 177.840 177.584 0.284 0.000 1.094 187 A CA -0.431 51.771 52.037 0.274 0.000 0.765 187 A CB 1.281 20.448 19.000 0.279 0.000 1.268 187 A HN 1.801 nan 8.150 nan 0.000 0.438 188 G N -0.655 108.325 108.800 0.300 0.000 2.563 188 G HA2 0.556 4.515 3.960 -0.001 0.000 0.302 188 G HA3 0.556 4.515 3.960 -0.001 0.000 0.302 188 G C -1.871 173.091 174.900 0.103 0.000 1.301 188 G CA -0.373 44.853 45.100 0.210 0.000 0.965 188 G HN 0.688 nan 8.290 nan 0.000 0.480 189 Y N 0.767 120.920 120.300 -0.246 0.000 2.468 189 Y HA 0.664 5.214 4.550 -0.001 0.000 0.342 189 Y C 0.404 175.923 175.900 -0.636 0.000 1.021 189 Y CA -1.034 56.654 58.100 -0.686 0.000 1.079 189 Y CB 1.601 39.533 38.460 -0.879 0.000 1.226 189 Y HN 0.408 nan 8.280 nan 0.000 0.460 190 R N 4.598 124.388 120.500 -1.183 0.000 2.532 190 R HA 0.488 4.827 4.340 -0.001 0.000 0.295 190 R C -1.916 173.803 176.300 -0.969 0.000 0.968 190 R CA -0.796 54.808 56.100 -0.828 0.000 0.916 190 R CB 1.488 31.408 30.300 -0.634 0.000 1.124 190 R HN 0.539 nan 8.270 nan 0.000 0.463 191 F N 1.439 121.243 119.950 -0.244 0.000 2.499 191 F HA 0.349 4.875 4.527 -0.001 0.000 0.333 191 F C 0.310 176.025 175.800 -0.143 0.000 1.138 191 F CA -0.850 57.123 58.000 -0.045 0.000 0.945 191 F CB 1.238 40.363 39.000 0.208 0.000 1.181 191 F HN 0.470 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.167 119.070 0.161 0.000 2.539 192 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 192 H CA 0.000 56.109 56.048 0.102 0.000 1.023 192 H CB 0.000 29.768 29.762 0.009 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496