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 3ml4_1_B DATA FIRST_RESID 2 DATA SEQUENCE TEAALVEGQV KLRXXXKWKS RWLVLRKPSP VADCLLXLVY KDKCERSKGL DATA SEQUENCE RERSSLTLED ICGLEPALPY EGLAHTLAII CLSQAVXLGF DSHEAXCAWD DATA SEQUENCE TRIRYALGEV HRFHVTVAPG TKLESGPATL HLCNDILVLA RDIPPTVXGQ DATA SEQUENCE WKLSDLRRYG AVPNGFIFEG GTRCGYWAGV FFLSSAEGEQ XSFLFDCIVR DATA SEQUENCE GISPTKGPF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.108 62.100 0.014 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 E N 0.987 121.212 120.200 0.042 0.000 2.324 3 E HA 0.517 4.867 4.350 -0.000 0.000 0.271 3 E C 0.612 177.244 176.600 0.054 0.000 1.028 3 E CA -0.351 56.081 56.400 0.054 0.000 0.890 3 E CB 0.540 30.291 29.700 0.084 0.000 1.004 3 E HN 0.886 nan 8.360 nan 0.000 0.431 4 A N 3.350 126.193 122.820 0.038 0.000 2.346 4 A HA 0.623 4.943 4.320 -0.000 0.000 0.252 4 A C -0.394 177.209 177.584 0.032 0.000 1.089 4 A CA 0.188 52.242 52.037 0.029 0.000 0.797 4 A CB 0.870 19.878 19.000 0.014 0.000 1.047 4 A HN 0.684 nan 8.150 nan 0.000 0.494 5 A N 0.161 122.990 122.820 0.015 0.000 2.475 5 A HA 0.556 4.876 4.320 -0.000 0.000 0.301 5 A C 0.432 177.979 177.584 -0.062 0.000 1.059 5 A CA -0.138 51.892 52.037 -0.012 0.000 0.710 5 A CB 0.750 19.755 19.000 0.009 0.000 1.288 5 A HN 1.746 nan 8.150 nan 0.000 0.408 6 L N 1.470 122.629 121.223 -0.107 0.000 2.131 6 L HA 0.379 4.719 4.340 -0.000 0.000 0.206 6 L C 0.426 177.142 176.870 -0.257 0.000 1.087 6 L CA 1.199 55.952 54.840 -0.145 0.000 0.767 6 L CB -1.025 40.957 42.059 -0.128 0.000 0.917 6 L HN 0.788 nan 8.230 nan 0.000 0.441 7 V N -1.806 117.872 119.914 -0.392 0.000 3.012 7 V HA 0.827 4.947 4.120 -0.000 0.000 0.307 7 V C -1.176 174.611 176.094 -0.512 0.000 1.166 7 V CA -0.633 61.292 62.300 -0.625 0.000 0.974 7 V CB 1.587 32.565 31.823 -1.409 0.000 1.040 7 V HN 0.526 nan 8.190 nan 0.000 0.428 8 E N 1.750 121.775 120.200 -0.291 0.000 2.390 8 E HA 0.922 5.272 4.350 -0.000 0.000 0.277 8 E C -0.340 176.128 176.600 -0.220 0.000 0.939 8 E CA -0.573 55.730 56.400 -0.160 0.000 0.769 8 E CB 2.453 32.177 29.700 0.039 0.000 1.251 8 E HN 1.639 nan 8.360 nan 0.000 0.450 9 G N 0.568 108.878 108.800 -0.815 0.000 2.317 9 G HA2 0.236 4.196 3.960 -0.000 0.000 0.293 9 G HA3 0.236 4.196 3.960 -0.000 0.000 0.293 9 G C -1.732 172.612 174.900 -0.927 0.000 1.287 9 G CA -1.012 43.464 45.100 -1.040 0.000 0.850 9 G HN 0.441 nan 8.290 nan 0.000 0.515 10 Q N -0.402 119.167 119.800 -0.386 0.000 2.279 10 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 10 Q C -0.444 175.390 176.000 -0.276 0.000 0.937 10 Q CA -0.112 55.608 55.803 -0.139 0.000 0.933 10 Q CB 1.406 30.192 28.738 0.080 0.000 1.189 10 Q HN 0.654 nan 8.270 nan 0.000 0.417 11 V N 3.520 123.247 119.914 -0.312 0.000 2.971 11 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 11 V C -0.728 175.170 176.094 -0.327 0.000 1.130 11 V CA -1.136 60.843 62.300 -0.534 0.000 0.964 11 V CB 2.415 33.810 31.823 -0.714 0.000 1.029 11 V HN 0.662 nan 8.190 nan 0.000 0.427 12 K N 2.418 122.580 120.400 -0.398 0.000 2.144 12 K HA 0.810 5.130 4.320 -0.000 0.000 0.270 12 K C -1.097 175.565 176.600 0.103 0.000 1.005 12 K CA -0.156 56.028 56.287 -0.172 0.000 0.932 12 K CB 1.077 33.320 32.500 -0.428 0.000 1.021 12 K HN 0.481 nan 8.250 nan 0.000 0.462 13 L N 1.430 122.882 121.223 0.381 0.000 2.359 13 L HA 0.594 4.934 4.340 -0.000 0.000 0.256 13 L C -0.115 176.883 176.870 0.213 0.000 1.026 13 L CA -1.118 53.916 54.840 0.323 0.000 0.828 13 L CB 2.169 44.300 42.059 0.120 0.000 1.406 13 L HN 0.492 nan 8.230 nan 0.000 0.413 19 W N 0.845 122.127 121.300 -0.029 0.000 2.381 19 W HA 0.628 5.288 4.660 -0.000 0.000 0.329 19 W C 0.777 177.283 176.519 -0.022 0.000 1.157 19 W CA 0.428 57.758 57.345 -0.025 0.000 1.240 19 W CB 1.716 31.155 29.460 -0.034 0.000 1.199 19 W HN 1.047 nan 8.180 nan 0.000 0.579 20 K N 1.465 122.032 120.400 0.279 0.000 2.507 20 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 20 K C -0.766 175.911 176.600 0.129 0.000 0.943 20 K CA -0.809 55.570 56.287 0.153 0.000 0.794 20 K CB 1.603 34.160 32.500 0.095 0.000 1.188 20 K HN 0.450 nan 8.250 nan 0.000 0.428 21 S N 1.522 117.272 115.700 0.084 0.000 2.545 21 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 21 S C -0.344 174.301 174.600 0.076 0.000 1.299 21 S CA -0.263 57.966 58.200 0.048 0.000 1.048 21 S CB 0.114 63.331 63.200 0.029 0.000 0.938 21 S HN 0.620 nan 8.310 nan 0.000 0.496 22 R N 2.120 122.669 120.500 0.081 0.000 2.664 22 R HA 0.186 4.526 4.340 -0.000 0.000 0.266 22 R C -1.586 174.834 176.300 0.200 0.000 1.046 22 R CA -0.724 55.466 56.100 0.149 0.000 0.885 22 R CB 0.855 31.233 30.300 0.129 0.000 1.254 22 R HN 0.740 nan 8.270 nan 0.000 0.465 23 W N 4.792 126.163 121.300 0.118 0.000 2.356 23 W HA 0.271 4.931 4.660 0.000 0.000 0.311 23 W C -1.489 175.175 176.519 0.242 0.000 1.328 23 W CA -0.161 57.279 57.345 0.158 0.000 1.251 23 W CB 0.662 30.206 29.460 0.141 0.000 1.280 23 W HN 0.322 nan 8.180 nan 0.000 0.524 24 L N 7.548 128.702 121.223 -0.115 0.000 2.322 24 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 24 L C -1.086 175.822 176.870 0.063 0.000 1.014 24 L CA -0.501 54.379 54.840 0.065 0.000 0.815 24 L CB 1.810 43.921 42.059 0.087 0.000 1.247 24 L HN 0.123 nan 8.230 nan 0.000 0.421 25 V N 6.607 126.645 119.914 0.206 0.000 2.384 25 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 25 V C -0.168 175.980 176.094 0.091 0.000 1.020 25 V CA -0.491 61.916 62.300 0.177 0.000 0.850 25 V CB 1.532 33.571 31.823 0.359 0.000 0.987 25 V HN 0.591 nan 8.190 nan 0.000 0.436 26 L N 6.930 128.140 121.223 -0.021 0.000 2.313 26 L HA 0.783 5.123 4.340 -0.000 0.000 0.283 26 L C -0.025 176.804 176.870 -0.068 0.000 1.013 26 L CA -0.510 54.301 54.840 -0.048 0.000 0.816 26 L CB 1.613 43.605 42.059 -0.110 0.000 1.236 26 L HN 0.770 nan 8.230 nan 0.000 0.419 27 R N 1.757 122.239 120.500 -0.029 0.000 2.680 27 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 27 R C -1.490 174.796 176.300 -0.024 0.000 1.026 27 R CA -1.142 54.940 56.100 -0.029 0.000 0.889 27 R CB 1.645 31.942 30.300 -0.005 0.000 1.241 27 R HN 0.303 nan 8.270 nan 0.000 0.463 28 K N 2.227 122.610 120.400 -0.029 0.000 2.379 28 K HA 0.133 4.453 4.320 -0.000 0.000 0.284 28 K C -1.816 174.773 176.600 -0.018 0.000 1.044 28 K CA -1.585 54.685 56.287 -0.028 0.000 0.974 28 K CB 0.976 33.456 32.500 -0.035 0.000 0.962 28 K HN 0.386 nan 8.250 nan 0.000 0.474 29 P HA -0.158 nan 4.420 nan 0.000 0.220 29 P C -0.342 176.951 177.300 -0.012 0.000 1.148 29 P CA 0.968 64.061 63.100 -0.011 0.000 0.803 29 P CB 0.316 32.008 31.700 -0.013 0.000 0.782 30 S N -3.972 111.717 115.700 -0.018 0.000 2.579 30 S HA 0.460 4.930 4.470 -0.000 0.000 0.272 30 S C -2.465 172.121 174.600 -0.024 0.000 1.141 30 S CA -1.489 56.700 58.200 -0.018 0.000 0.843 30 S CB 1.549 64.738 63.200 -0.019 0.000 1.122 30 S HN -0.210 nan 8.310 nan 0.000 0.468 31 P HA 0.051 nan 4.420 nan 0.000 0.228 31 P C 0.295 177.573 177.300 -0.037 0.000 1.151 31 P CA 0.659 63.745 63.100 -0.024 0.000 0.770 31 P CB 0.011 31.701 31.700 -0.017 0.000 0.786 32 V N -0.395 119.495 119.914 -0.040 0.000 2.711 32 V HA 0.438 4.558 4.120 -0.000 0.000 0.335 32 V C 0.218 176.277 176.094 -0.058 0.000 1.235 32 V CA -0.594 61.673 62.300 -0.054 0.000 1.250 32 V CB 0.393 32.188 31.823 -0.046 0.000 1.469 32 V HN 0.044 nan 8.190 nan 0.000 0.646 33 A N -0.440 122.346 122.820 -0.058 0.000 2.305 33 A HA 0.561 4.881 4.320 -0.000 0.000 0.322 33 A C 0.650 178.195 177.584 -0.066 0.000 1.187 33 A CA -0.340 51.664 52.037 -0.054 0.000 0.825 33 A CB 0.623 19.598 19.000 -0.041 0.000 1.164 33 A HN 0.352 nan 8.150 nan 0.000 0.498 34 D N 0.840 121.203 120.400 -0.063 0.000 2.340 34 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 34 D C 0.117 176.386 176.300 -0.052 0.000 1.039 34 D CA 0.631 54.592 54.000 -0.065 0.000 0.866 34 D CB 0.070 40.831 40.800 -0.065 0.000 0.913 34 D HN 0.564 nan 8.370 nan 0.000 0.523 35 C N 0.407 119.681 119.300 -0.043 0.000 2.335 35 C HA 0.616 5.076 4.460 -0.000 0.000 0.363 35 C C 0.391 175.363 174.990 -0.030 0.000 1.198 35 C CA -0.859 58.139 59.018 -0.033 0.000 2.279 35 C CB 1.012 28.735 27.740 -0.028 0.000 2.334 35 C HN 0.104 nan 8.230 nan 0.000 0.559 36 L N 1.806 123.016 121.223 -0.022 0.000 2.385 36 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 36 L C -0.315 176.551 176.870 -0.007 0.000 0.990 36 L CA -0.373 54.458 54.840 -0.015 0.000 0.821 36 L CB 1.392 43.446 42.059 -0.009 0.000 1.279 36 L HN 0.534 nan 8.230 nan 0.000 0.412 40 V N 2.678 122.471 119.914 -0.201 0.000 2.398 40 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 40 V C -0.696 175.255 176.094 -0.238 0.000 1.026 40 V CA -0.494 61.752 62.300 -0.090 0.000 0.868 40 V CB 1.345 33.157 31.823 -0.018 0.000 0.982 40 V HN 0.396 nan 8.190 nan 0.000 0.443 41 Y N 2.337 122.743 120.300 0.177 0.000 2.528 41 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 41 Y C 1.374 177.364 175.900 0.150 0.000 1.093 41 Y CA -0.550 57.644 58.100 0.157 0.000 1.134 41 Y CB 1.371 39.940 38.460 0.182 0.000 1.253 41 Y HN 0.518 nan 8.280 nan 0.000 0.478 42 K N 0.521 121.073 120.400 0.254 0.000 2.057 42 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 42 K C 0.459 177.169 176.600 0.182 0.000 1.050 42 K CA 2.214 58.603 56.287 0.170 0.000 0.935 42 K CB -1.189 31.378 32.500 0.112 0.000 0.715 42 K HN 0.916 nan 8.250 nan 0.000 0.439 43 D N -1.673 118.829 120.400 0.171 0.000 2.626 43 D HA 0.491 5.131 4.640 -0.000 0.000 0.278 43 D C 0.561 176.826 176.300 -0.057 0.000 1.211 43 D CA 0.110 54.173 54.000 0.104 0.000 0.903 43 D CB 0.771 41.589 40.800 0.030 0.000 1.408 43 D HN 0.070 nan 8.370 nan 0.000 0.454 44 K N -0.864 119.366 120.400 -0.283 0.000 2.147 44 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 44 K C 2.155 178.406 176.600 -0.581 0.000 1.049 44 K CA 1.718 57.479 56.287 -0.877 0.000 0.936 44 K CB -0.487 31.394 32.500 -1.032 0.000 0.722 44 K HN 0.651 nan 8.250 nan 0.000 0.446 45 C N 1.091 120.203 119.300 -0.313 0.000 2.432 45 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 45 C C 2.309 177.186 174.990 -0.188 0.000 1.249 45 C CA 0.652 59.540 59.018 -0.217 0.000 1.725 45 C CB -0.758 26.907 27.740 -0.125 0.000 2.028 45 C HN 0.560 nan 8.230 nan 0.000 0.477 46 E N 0.382 120.505 120.200 -0.129 0.000 2.130 46 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 46 E C 2.279 178.782 176.600 -0.161 0.000 0.998 46 E CA 1.465 57.833 56.400 -0.054 0.000 0.806 46 E CB -0.173 29.578 29.700 0.085 0.000 0.738 46 E HN 0.533 nan 8.360 nan 0.000 0.459 47 R N 0.748 120.986 120.500 -0.437 0.000 2.075 47 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 47 R C 2.160 178.205 176.300 -0.424 0.000 1.114 47 R CA 1.844 57.491 56.100 -0.755 0.000 0.972 47 R CB -0.433 29.224 30.300 -1.073 0.000 0.869 47 R HN -0.083 nan 8.270 nan 0.000 0.437 48 S N 0.504 115.983 115.700 -0.369 0.000 2.359 48 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 48 S C 2.184 176.691 174.600 -0.156 0.000 1.035 48 S CA 1.957 60.010 58.200 -0.245 0.000 1.018 48 S CB -0.525 62.535 63.200 -0.233 0.000 0.876 48 S HN 0.643 nan 8.310 nan 0.000 0.448 49 K N 1.031 121.350 120.400 -0.134 0.000 2.555 49 K HA 0.367 4.687 4.320 -0.000 0.000 0.193 49 K C 1.237 177.805 176.600 -0.053 0.000 1.032 49 K CA 0.780 57.021 56.287 -0.077 0.000 1.004 49 K CB -1.601 30.865 32.500 -0.057 0.000 0.804 49 K HN 0.795 nan 8.250 nan 0.000 0.496 50 G N -1.462 107.293 108.800 -0.076 0.000 2.356 50 G HA2 0.098 4.058 3.960 -0.000 0.000 0.296 50 G HA3 0.098 4.058 3.960 -0.000 0.000 0.296 50 G C 0.451 175.372 174.900 0.034 0.000 1.022 50 G CA 0.606 45.689 45.100 -0.028 0.000 0.961 50 G HN 1.485 nan 8.290 nan 0.000 0.510 51 L N -0.506 120.752 121.223 0.059 0.000 2.456 51 L HA 0.855 5.195 4.340 -0.000 0.000 0.257 51 L C 1.231 178.214 176.870 0.187 0.000 1.162 51 L CA -0.568 54.332 54.840 0.101 0.000 0.808 51 L CB 0.078 42.190 42.059 0.089 0.000 1.136 51 L HN 0.494 nan 8.230 nan 0.000 0.466 52 R N 1.974 122.550 120.500 0.126 0.000 2.401 52 R HA 0.267 4.607 4.340 -0.000 0.000 0.299 52 R C 0.291 176.636 176.300 0.075 0.000 1.064 52 R CA -0.210 55.952 56.100 0.104 0.000 1.000 52 R CB 0.506 30.835 30.300 0.050 0.000 0.973 52 R HN 0.939 nan 8.270 nan 0.000 0.438 53 E N 3.340 123.517 120.200 -0.039 0.000 2.459 53 E HA -0.148 4.202 4.350 -0.000 0.000 0.264 53 E C 0.818 177.315 176.600 -0.172 0.000 1.055 53 E CA 0.493 56.676 56.400 -0.361 0.000 0.957 53 E CB 0.327 29.609 29.700 -0.697 0.000 0.952 53 E HN 0.679 nan 8.360 nan 0.000 0.448 54 R N 2.112 122.515 120.500 -0.163 0.000 2.090 54 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 54 R C 1.543 177.801 176.300 -0.070 0.000 1.110 54 R CA 1.559 57.620 56.100 -0.065 0.000 0.973 54 R CB -0.865 29.423 30.300 -0.020 0.000 0.869 54 R HN 0.874 nan 8.270 nan 0.000 0.440 55 S N -1.598 114.037 115.700 -0.108 0.000 2.579 55 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 55 S C -0.690 173.853 174.600 -0.095 0.000 1.141 55 S CA -0.084 58.070 58.200 -0.076 0.000 0.843 55 S CB 1.950 65.123 63.200 -0.045 0.000 1.122 55 S HN 0.953 nan 8.310 nan 0.000 0.468 56 S N 0.876 116.540 115.700 -0.061 0.000 2.569 56 S HA 0.898 5.368 4.470 -0.000 0.000 0.280 56 S C -1.355 173.228 174.600 -0.029 0.000 1.111 56 S CA -0.774 57.396 58.200 -0.050 0.000 0.887 56 S CB 1.536 64.709 63.200 -0.045 0.000 1.095 56 S HN 1.338 nan 8.310 nan 0.000 0.476 57 L N 0.982 122.193 121.223 -0.019 0.000 2.545 57 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 57 L C -1.286 175.579 176.870 -0.008 0.000 0.942 57 L CA 0.067 54.900 54.840 -0.012 0.000 0.855 57 L CB 2.378 44.431 42.059 -0.009 0.000 1.374 57 L HN 0.966 nan 8.230 nan 0.000 0.411 58 T N 4.898 119.446 114.554 -0.009 0.000 2.791 58 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 58 T C -0.418 174.275 174.700 -0.011 0.000 0.999 58 T CA -0.286 61.808 62.100 -0.010 0.000 0.952 58 T CB 0.695 69.557 68.868 -0.011 0.000 0.938 58 T HN 0.413 nan 8.240 nan 0.000 0.444 59 L N 4.240 125.457 121.223 -0.011 0.000 2.295 59 L HA 0.346 4.686 4.340 -0.000 0.000 0.288 59 L C 1.380 178.237 176.870 -0.020 0.000 1.079 59 L CA -0.248 54.583 54.840 -0.015 0.000 0.830 59 L CB 0.326 42.378 42.059 -0.012 0.000 1.200 59 L HN 0.772 nan 8.230 nan 0.000 0.438 60 E N 1.394 121.581 120.200 -0.022 0.000 2.548 60 E HA 0.051 4.401 4.350 -0.000 0.000 0.206 60 E C -0.639 175.944 176.600 -0.028 0.000 1.005 60 E CA -0.078 56.307 56.400 -0.024 0.000 0.951 60 E CB 0.407 30.095 29.700 -0.021 0.000 1.035 60 E HN 0.671 nan 8.360 nan 0.000 0.470 61 D N 1.117 121.499 120.400 -0.030 0.000 2.940 61 D HA 0.176 4.816 4.640 -0.000 0.000 0.366 61 D C 0.017 176.292 176.300 -0.042 0.000 1.446 61 D CA -0.528 53.452 54.000 -0.033 0.000 0.780 61 D CB -0.707 40.075 40.800 -0.029 0.000 1.206 61 D HN 0.086 nan 8.370 nan 0.000 0.454 62 I N 0.629 121.172 120.570 -0.045 0.000 2.618 62 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 62 I C 0.961 177.040 176.117 -0.063 0.000 1.146 62 I CA -0.248 61.019 61.300 -0.054 0.000 1.425 62 I CB 0.977 38.948 38.000 -0.049 0.000 1.383 62 I HN 0.168 nan 8.210 nan 0.000 0.562 63 C N 4.266 123.513 119.300 -0.087 0.000 2.935 63 C HA 0.505 4.965 4.460 -0.000 0.000 0.308 63 C C 0.999 175.915 174.990 -0.124 0.000 1.263 63 C CA 0.075 59.036 59.018 -0.094 0.000 1.738 63 C CB -0.577 27.095 27.740 -0.113 0.000 2.237 63 C HN 1.009 nan 8.230 nan 0.000 0.600 64 G N -0.126 108.564 108.800 -0.182 0.000 2.316 64 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 64 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 64 G C -2.213 172.585 174.900 -0.170 0.000 1.399 64 G CA -0.512 44.478 45.100 -0.182 0.000 0.833 64 G HN -0.022 nan 8.290 nan 0.000 0.565 65 L N 0.009 121.225 121.223 -0.013 0.000 2.354 65 L HA 0.874 5.214 4.340 -0.000 0.000 0.269 65 L C -0.362 176.582 176.870 0.122 0.000 1.005 65 L CA -0.731 54.122 54.840 0.022 0.000 0.819 65 L CB 2.270 44.342 42.059 0.022 0.000 1.311 65 L HN 0.820 nan 8.230 nan 0.000 0.423 66 E N 3.452 123.708 120.200 0.094 0.000 2.404 66 E HA 0.433 4.783 4.350 -0.000 0.000 0.298 66 E C -2.894 173.759 176.600 0.089 0.000 0.908 66 E CA -1.309 55.163 56.400 0.121 0.000 0.808 66 E CB 1.956 31.771 29.700 0.192 0.000 1.380 66 E HN 0.153 nan 8.360 nan 0.000 0.392 67 P HA 0.420 nan 4.420 nan 0.000 0.283 67 P C -0.520 176.838 177.300 0.097 0.000 1.271 67 P CA 0.216 63.354 63.100 0.063 0.000 0.841 67 P CB 1.533 33.231 31.700 -0.004 0.000 1.122 68 A N 0.317 123.205 122.820 0.113 0.000 2.846 68 A HA -0.152 4.168 4.320 -0.000 0.000 0.287 68 A C -0.305 177.352 177.584 0.121 0.000 1.469 68 A CA 0.491 52.612 52.037 0.141 0.000 0.757 68 A CB -2.624 16.482 19.000 0.177 0.000 1.033 68 A HN 0.429 nan 8.150 nan 0.000 0.516 69 L N 0.059 121.353 121.223 0.119 0.000 2.295 69 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 69 L C -2.142 174.811 176.870 0.139 0.000 1.035 69 L CA -2.377 52.533 54.840 0.117 0.000 0.806 69 L CB 1.542 43.666 42.059 0.108 0.000 1.214 69 L HN 0.099 nan 8.230 nan 0.000 0.426 70 P HA 0.126 nan 4.420 nan 0.000 0.271 70 P C -1.537 175.914 177.300 0.253 0.000 1.220 70 P CA 0.114 63.296 63.100 0.138 0.000 0.768 70 P CB 0.308 32.058 31.700 0.083 0.000 0.848 71 Y N 1.578 121.943 120.300 0.109 0.000 2.333 71 Y HA 0.123 4.673 4.550 0.000 0.000 0.319 71 Y C -0.241 175.814 175.900 0.258 0.000 1.200 71 Y CA -0.527 57.670 58.100 0.161 0.000 1.084 71 Y CB 1.157 39.733 38.460 0.194 0.000 1.268 71 Y HN 0.400 nan 8.280 nan 0.000 0.422 72 E N 4.169 124.195 120.200 -0.290 0.000 2.328 72 E HA -0.246 4.104 4.350 -0.000 0.000 0.233 72 E C 1.059 177.762 176.600 0.172 0.000 1.219 72 E CA 1.714 58.015 56.400 -0.164 0.000 0.717 72 E CB -1.468 27.992 29.700 -0.400 0.000 1.210 72 E HN 1.559 nan 8.360 nan 0.000 0.381 73 G N -1.513 107.336 108.800 0.082 0.000 2.176 73 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 73 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 73 G C 0.066 174.976 174.900 0.016 0.000 0.979 73 G CA 0.403 45.537 45.100 0.057 0.000 0.641 73 G HN 0.198 nan 8.290 nan 0.000 0.530 74 L N -0.369 120.876 121.223 0.037 0.000 2.330 74 L HA 0.873 5.213 4.340 -0.000 0.000 0.271 74 L C 1.147 177.998 176.870 -0.031 0.000 1.013 74 L CA 0.400 55.198 54.840 -0.070 0.000 0.816 74 L CB 1.899 43.816 42.059 -0.237 0.000 1.287 74 L HN 0.308 nan 8.230 nan 0.000 0.435 75 A N 0.456 123.196 122.820 -0.134 0.000 2.138 75 A HA 0.192 4.512 4.320 -0.000 0.000 0.203 75 A C 0.438 177.925 177.584 -0.161 0.000 1.286 75 A CA 0.165 52.098 52.037 -0.173 0.000 0.929 75 A CB -0.162 18.659 19.000 -0.299 0.000 0.975 75 A HN 0.799 nan 8.150 nan 0.000 0.480 76 H N 1.659 120.758 119.070 0.048 0.000 2.726 76 H HA 0.395 4.951 4.556 -0.000 0.000 0.244 76 H C -0.282 175.122 175.328 0.127 0.000 1.669 76 H CA 0.276 56.369 56.048 0.074 0.000 1.293 76 H CB 0.248 30.047 29.762 0.061 0.000 1.640 76 H HN 0.343 nan 8.280 nan 0.000 0.553 77 T N -0.231 114.452 114.554 0.216 0.000 2.912 77 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 77 T C -0.581 174.258 174.700 0.231 0.000 1.030 77 T CA -1.047 61.179 62.100 0.210 0.000 1.020 77 T CB 2.170 71.141 68.868 0.173 0.000 1.056 77 T HN 0.170 nan 8.240 nan 0.000 0.480 78 L N 1.691 123.080 121.223 0.276 0.000 2.365 78 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 78 L C -0.517 176.432 176.870 0.131 0.000 1.000 78 L CA -0.852 54.117 54.840 0.216 0.000 0.819 78 L CB 1.502 43.754 42.059 0.321 0.000 1.284 78 L HN 1.061 nan 8.230 nan 0.000 0.418 79 A N 5.992 128.857 122.820 0.075 0.000 2.260 79 A HA 0.667 4.987 4.320 -0.000 0.000 0.314 79 A C -0.537 177.055 177.584 0.014 0.000 1.257 79 A CA -0.379 51.667 52.037 0.016 0.000 0.871 79 A CB 0.092 19.082 19.000 -0.017 0.000 1.166 79 A HN 0.693 nan 8.150 nan 0.000 0.522 80 I N 3.967 124.541 120.570 0.007 0.000 2.291 80 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 80 I C -0.465 175.619 176.117 -0.055 0.000 1.064 80 I CA 0.045 61.338 61.300 -0.011 0.000 1.269 80 I CB 0.617 38.628 38.000 0.018 0.000 1.418 80 I HN 0.506 nan 8.210 nan 0.000 0.485 81 I N 6.054 126.562 120.570 -0.102 0.000 2.371 81 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 81 I C -0.194 175.856 176.117 -0.110 0.000 1.028 81 I CA -0.066 61.154 61.300 -0.133 0.000 1.345 81 I CB 0.712 38.566 38.000 -0.244 0.000 1.407 81 I HN 0.539 nan 8.210 nan 0.000 0.501 82 C N 5.399 124.651 119.300 -0.081 0.000 2.848 82 C HA 0.368 4.828 4.460 -0.000 0.000 0.317 82 C C 1.704 176.662 174.990 -0.054 0.000 1.260 82 C CA -0.707 58.274 59.018 -0.062 0.000 1.656 82 C CB 1.825 29.538 27.740 -0.045 0.000 2.174 82 C HN 0.810 nan 8.230 nan 0.000 0.479 83 L N 1.463 122.660 121.223 -0.044 0.000 2.042 83 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 83 L C 2.521 179.378 176.870 -0.023 0.000 1.076 83 L CA 2.257 57.078 54.840 -0.033 0.000 0.749 83 L CB -0.530 41.513 42.059 -0.027 0.000 0.893 83 L HN 0.954 nan 8.230 nan 0.000 0.432 84 S N -0.928 114.758 115.700 -0.023 0.000 2.325 84 S HA -0.055 4.415 4.470 -0.000 0.000 0.214 84 S C 0.850 175.438 174.600 -0.020 0.000 1.031 84 S CA 0.145 58.335 58.200 -0.017 0.000 0.972 84 S CB -0.217 62.973 63.200 -0.016 0.000 0.908 84 S HN 0.468 nan 8.310 nan 0.000 0.453 85 Q N 0.874 120.658 119.800 -0.027 0.000 2.495 85 Q HA 0.753 5.093 4.340 -0.000 0.000 0.287 85 Q C -1.642 174.333 176.000 -0.043 0.000 1.078 85 Q CA -1.145 54.639 55.803 -0.031 0.000 0.793 85 Q CB 1.799 30.521 28.738 -0.027 0.000 1.459 85 Q HN 0.372 nan 8.270 nan 0.000 0.422 86 A N 1.276 124.064 122.820 -0.054 0.000 2.305 86 A HA 0.668 4.988 4.320 -0.000 0.000 0.322 86 A C -0.380 177.161 177.584 -0.072 0.000 1.187 86 A CA -0.534 51.461 52.037 -0.071 0.000 0.825 86 A CB 1.184 20.127 19.000 -0.095 0.000 1.164 86 A HN 0.481 nan 8.150 nan 0.000 0.498 90 G N 1.567 109.942 108.800 -0.708 0.000 2.422 90 G HA2 0.753 4.713 3.960 -0.000 0.000 0.317 90 G HA3 0.753 4.713 3.960 -0.000 0.000 0.317 90 G C -1.369 172.970 174.900 -0.935 0.000 1.210 90 G CA -0.185 44.420 45.100 -0.824 0.000 0.930 90 G HN 0.238 nan 8.290 nan 0.000 0.468 91 F N 0.685 120.443 119.950 -0.319 0.000 2.556 91 F HA 0.391 4.918 4.527 0.000 0.000 0.327 91 F C 0.821 176.529 175.800 -0.153 0.000 1.059 91 F CA -0.992 56.839 58.000 -0.282 0.000 0.953 91 F CB 2.157 40.972 39.000 -0.308 0.000 1.227 91 F HN 0.386 nan 8.300 nan 0.000 0.478 92 D N -0.055 120.381 120.400 0.060 0.000 2.165 92 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 92 D C 0.554 176.921 176.300 0.112 0.000 0.983 92 D CA 0.948 54.989 54.000 0.067 0.000 0.881 92 D CB -0.861 39.947 40.800 0.014 0.000 1.028 92 D HN 0.396 nan 8.370 nan 0.000 0.457 93 S N 0.304 115.983 115.700 -0.035 0.000 2.565 93 S HA 0.028 4.498 4.470 -0.000 0.000 0.276 93 S C 1.110 175.417 174.600 -0.488 0.000 1.326 93 S CA -0.680 57.403 58.200 -0.194 0.000 1.045 93 S CB 1.638 64.771 63.200 -0.112 0.000 0.918 93 S HN 0.248 nan 8.310 nan 0.000 0.505 94 H N 2.396 120.924 119.070 -0.904 0.000 2.352 94 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 94 H C 1.943 177.049 175.328 -0.369 0.000 1.097 94 H CA 2.371 57.948 56.048 -0.786 0.000 1.311 94 H CB -0.018 29.446 29.762 -0.496 0.000 1.377 94 H HN 0.978 nan 8.280 nan 0.000 0.504 95 E N 0.960 121.022 120.200 -0.230 0.000 2.150 95 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 95 E C 1.208 177.667 176.600 -0.234 0.000 0.985 95 E CA 0.547 56.832 56.400 -0.191 0.000 0.814 95 E CB -0.028 29.634 29.700 -0.064 0.000 0.752 95 E HN 0.379 nan 8.360 nan 0.000 0.466 99 A N 0.285 123.020 122.820 -0.142 0.000 1.883 99 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 99 A C 1.663 179.245 177.584 -0.003 0.000 1.186 99 A CA 2.296 54.302 52.037 -0.052 0.000 0.624 99 A CB -0.727 18.274 19.000 0.001 0.000 0.822 99 A HN 0.689 nan 8.150 nan 0.000 0.444 100 W N -0.067 121.063 121.300 -0.283 0.000 2.355 100 W HA -0.097 4.563 4.660 0.000 0.000 0.309 100 W C 2.035 178.461 176.519 -0.154 0.000 1.206 100 W CA 1.466 58.683 57.345 -0.213 0.000 1.284 100 W CB -0.903 28.386 29.460 -0.285 0.000 1.145 100 W HN 0.594 nan 8.180 nan 0.000 0.502 101 D N -1.210 119.208 120.400 0.029 0.000 2.104 101 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 101 D C 1.952 178.230 176.300 -0.037 0.000 0.994 101 D CA 2.504 56.498 54.000 -0.011 0.000 0.830 101 D CB -0.094 40.672 40.800 -0.057 0.000 0.959 101 D HN -0.054 nan 8.370 nan 0.000 0.452 102 T N -0.662 113.857 114.554 -0.058 0.000 2.777 102 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 102 T C 1.941 176.613 174.700 -0.046 0.000 1.040 102 T CA 1.158 63.222 62.100 -0.061 0.000 1.141 102 T CB -0.247 68.576 68.868 -0.074 0.000 0.868 102 T HN 0.037 nan 8.240 nan 0.000 0.444 103 R N 1.094 121.552 120.500 -0.070 0.000 2.066 103 R HA 0.132 4.472 4.340 -0.000 0.000 0.232 103 R C 2.248 178.521 176.300 -0.044 0.000 1.131 103 R CA 1.244 57.295 56.100 -0.081 0.000 0.955 103 R CB -0.818 29.381 30.300 -0.169 0.000 0.851 103 R HN 0.416 nan 8.270 nan 0.000 0.432 104 I N 0.133 120.663 120.570 -0.067 0.000 2.226 104 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 104 I C 2.496 178.595 176.117 -0.029 0.000 1.100 104 I CA 1.364 62.634 61.300 -0.049 0.000 1.374 104 I CB -0.329 37.658 38.000 -0.021 0.000 1.057 104 I HN 0.186 nan 8.210 nan 0.000 0.413 105 R N -0.048 120.436 120.500 -0.026 0.000 2.097 105 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 105 R C 2.480 178.757 176.300 -0.038 0.000 1.135 105 R CA 2.403 58.472 56.100 -0.051 0.000 0.934 105 R CB -0.724 29.527 30.300 -0.082 0.000 0.846 105 R HN 0.339 nan 8.270 nan 0.000 0.431 106 Y N 0.795 121.031 120.300 -0.108 0.000 2.165 106 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 106 Y C 2.183 178.037 175.900 -0.076 0.000 1.155 106 Y CA 1.552 59.599 58.100 -0.088 0.000 1.164 106 Y CB -0.362 38.053 38.460 -0.076 0.000 0.978 106 Y HN 0.124 nan 8.280 nan 0.000 0.513 107 A N 0.157 122.991 122.820 0.023 0.000 1.972 107 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 107 A C 2.150 179.653 177.584 -0.134 0.000 1.169 107 A CA 1.786 53.792 52.037 -0.053 0.000 0.635 107 A CB -1.069 17.927 19.000 -0.007 0.000 0.810 107 A HN 0.565 nan 8.150 nan 0.000 0.446 108 L N -1.951 119.198 121.223 -0.123 0.000 2.478 108 L HA 0.203 4.543 4.340 -0.000 0.000 0.223 108 L C 1.711 178.483 176.870 -0.163 0.000 1.140 108 L CA 0.495 55.262 54.840 -0.122 0.000 0.842 108 L CB -0.346 41.659 42.059 -0.089 0.000 0.953 108 L HN 0.674 nan 8.230 nan 0.000 0.452 109 G N -0.115 108.553 108.800 -0.220 0.000 2.680 109 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.222 109 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.222 109 G C -0.475 174.313 174.900 -0.187 0.000 1.460 109 G CA -0.649 44.303 45.100 -0.247 0.000 1.275 109 G HN 0.105 nan 8.290 nan 0.000 0.506 110 E N 0.860 120.987 120.200 -0.120 0.000 2.183 110 E HA 0.522 4.872 4.350 -0.000 0.000 0.250 110 E C -0.972 175.684 176.600 0.092 0.000 0.901 110 E CA -0.273 56.151 56.400 0.040 0.000 0.741 110 E CB 1.621 31.375 29.700 0.090 0.000 1.182 110 E HN 1.108 nan 8.360 nan 0.000 0.425 111 V N 4.782 124.688 119.914 -0.012 0.000 2.447 111 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 111 V C -1.218 174.764 176.094 -0.186 0.000 1.021 111 V CA -0.363 61.929 62.300 -0.014 0.000 0.850 111 V CB 1.043 32.839 31.823 -0.046 0.000 1.005 111 V HN 0.643 nan 8.190 nan 0.000 0.426 112 H N 6.234 125.282 119.070 -0.037 0.000 2.821 112 H HA 0.675 5.231 4.556 0.000 0.000 0.373 112 H C -0.661 174.523 175.328 -0.241 0.000 1.165 112 H CA -0.856 55.096 56.048 -0.159 0.000 1.154 112 H CB 2.664 32.366 29.762 -0.100 0.000 1.765 112 H HN 0.832 nan 8.280 nan 0.000 0.549 113 R N 1.272 121.502 120.500 -0.450 0.000 2.651 113 R HA 0.510 4.850 4.340 -0.000 0.000 0.278 113 R C -2.156 173.634 176.300 -0.849 0.000 1.010 113 R CA -0.697 55.054 56.100 -0.581 0.000 0.896 113 R CB 1.438 31.386 30.300 -0.588 0.000 1.211 113 R HN 0.299 nan 8.270 nan 0.000 0.456 114 F N 1.142 120.885 119.950 -0.345 0.000 2.536 114 F HA 0.343 4.870 4.527 0.000 0.000 0.322 114 F C -0.220 175.445 175.800 -0.224 0.000 1.144 114 F CA -0.954 56.887 58.000 -0.265 0.000 0.924 114 F CB 2.016 40.895 39.000 -0.202 0.000 1.181 114 F HN 0.548 nan 8.300 nan 0.000 0.438 115 H N 2.387 121.500 119.070 0.073 0.000 3.026 115 H HA 0.449 5.005 4.556 0.000 0.000 0.289 115 H C -0.026 175.351 175.328 0.081 0.000 1.022 115 H CA -0.304 55.779 56.048 0.057 0.000 1.477 115 H CB 0.668 30.456 29.762 0.044 0.000 1.510 115 H HN 0.484 nan 8.280 nan 0.000 0.535 116 V N 0.874 120.907 119.914 0.198 0.000 3.141 116 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 116 V C -0.096 176.080 176.094 0.137 0.000 1.157 116 V CA -0.919 61.470 62.300 0.148 0.000 1.041 116 V CB 2.461 34.359 31.823 0.126 0.000 1.071 116 V HN 0.616 nan 8.190 nan 0.000 0.441 117 T N 1.631 116.261 114.554 0.126 0.000 2.791 117 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 117 T C -0.379 174.404 174.700 0.139 0.000 0.999 117 T CA -0.332 61.839 62.100 0.118 0.000 0.952 117 T CB 1.194 70.119 68.868 0.096 0.000 0.938 117 T HN 0.737 nan 8.240 nan 0.000 0.444 118 V N 3.279 123.281 119.914 0.146 0.000 2.455 118 V HA 0.467 4.587 4.120 -0.000 0.000 0.273 118 V C 0.928 177.117 176.094 0.158 0.000 1.045 118 V CA -0.864 61.540 62.300 0.174 0.000 0.976 118 V CB 0.299 32.231 31.823 0.182 0.000 0.993 118 V HN 1.090 nan 8.190 nan 0.000 0.475 119 A N 8.963 131.888 122.820 0.176 0.000 2.477 119 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 119 A C -1.744 175.907 177.584 0.111 0.000 1.078 119 A CA -0.954 51.156 52.037 0.122 0.000 0.770 119 A CB -0.235 18.827 19.000 0.104 0.000 1.011 119 A HN 0.706 nan 8.150 nan 0.000 0.494 120 P HA 0.381 nan 4.420 nan 0.000 0.272 120 P C 0.754 178.070 177.300 0.026 0.000 1.223 120 P CA 0.955 64.090 63.100 0.057 0.000 0.784 120 P CB 1.177 32.896 31.700 0.032 0.000 0.923 121 G N 0.042 108.870 108.800 0.048 0.000 2.624 121 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.190 121 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.190 121 G C 0.301 175.240 174.900 0.065 0.000 1.008 121 G CA 0.337 45.449 45.100 0.019 0.000 0.731 121 G HN 0.899 nan 8.290 nan 0.000 0.478 122 T N -1.611 113.031 114.554 0.148 0.000 2.876 122 T HA 0.670 5.020 4.350 -0.000 0.000 0.277 122 T C 1.130 175.995 174.700 0.276 0.000 0.997 122 T CA 0.410 62.644 62.100 0.223 0.000 0.966 122 T CB 1.947 71.044 68.868 0.382 0.000 1.312 122 T HN -0.008 nan 8.240 nan 0.000 0.598 123 K N -0.520 120.118 120.400 0.396 0.000 2.280 123 K HA 0.220 4.540 4.320 -0.000 0.000 0.202 123 K C 0.510 177.370 176.600 0.434 0.000 1.047 123 K CA 0.569 57.078 56.287 0.371 0.000 0.942 123 K CB -0.819 31.922 32.500 0.403 0.000 0.739 123 K HN 0.482 nan 8.250 nan 0.000 0.457 124 L N 1.643 123.169 121.223 0.505 0.000 2.380 124 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 124 L C 0.485 177.506 176.870 0.252 0.000 1.138 124 L CA -0.384 54.675 54.840 0.364 0.000 0.832 124 L CB 0.760 42.999 42.059 0.300 0.000 1.124 124 L HN 0.183 nan 8.230 nan 0.000 0.454 125 E N 1.964 122.284 120.200 0.200 0.000 2.414 125 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 125 E C -0.219 176.466 176.600 0.143 0.000 1.000 125 E CA -0.400 56.090 56.400 0.150 0.000 0.914 125 E CB 0.815 30.590 29.700 0.126 0.000 0.948 125 E HN 0.660 nan 8.360 nan 0.000 0.444 126 S N 2.722 118.496 115.700 0.122 0.000 2.645 126 S HA 0.774 5.244 4.470 -0.000 0.000 0.266 126 S C 0.479 175.137 174.600 0.097 0.000 1.258 126 S CA -0.079 58.189 58.200 0.113 0.000 0.990 126 S CB 1.541 64.797 63.200 0.093 0.000 0.967 126 S HN 0.962 nan 8.310 nan 0.000 0.556 127 G N 0.170 109.027 108.800 0.094 0.000 2.462 127 G HA2 0.104 4.064 3.960 -0.000 0.000 0.685 127 G HA3 0.104 4.064 3.960 -0.000 0.000 0.685 127 G C -3.489 171.465 174.900 0.090 0.000 1.295 127 G CA -0.962 44.187 45.100 0.081 0.000 0.941 127 G HN 0.744 nan 8.290 nan 0.000 0.554 128 P HA 0.433 nan 4.420 nan 0.000 0.265 128 P C 0.241 177.603 177.300 0.103 0.000 1.187 128 P CA 1.344 64.494 63.100 0.083 0.000 0.766 128 P CB 1.000 32.734 31.700 0.055 0.000 0.820 129 A N 1.788 124.684 122.820 0.127 0.000 2.564 129 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 129 A C -1.081 176.607 177.584 0.173 0.000 1.102 129 A CA -0.417 51.707 52.037 0.145 0.000 0.660 129 A CB 1.349 20.434 19.000 0.141 0.000 1.283 129 A HN 0.412 nan 8.150 nan 0.000 0.430 130 T N 0.325 114.980 114.554 0.168 0.000 2.812 130 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 130 T C -1.263 173.452 174.700 0.025 0.000 0.990 130 T CA -0.318 61.835 62.100 0.087 0.000 0.960 130 T CB 0.430 69.339 68.868 0.067 0.000 0.948 130 T HN 1.172 nan 8.240 nan 0.000 0.438 131 L N 6.621 127.828 121.223 -0.026 0.000 2.290 131 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 131 L C -0.425 176.380 176.870 -0.109 0.000 1.078 131 L CA -0.045 54.804 54.840 0.014 0.000 0.815 131 L CB 0.335 42.404 42.059 0.018 0.000 1.162 131 L HN 0.699 nan 8.230 nan 0.000 0.435 132 H N 6.038 125.159 119.070 0.085 0.000 2.481 132 H HA 0.332 4.888 4.556 -0.000 0.000 0.333 132 H C -0.961 174.406 175.328 0.066 0.000 1.066 132 H CA -0.706 55.383 56.048 0.069 0.000 1.209 132 H CB 2.229 32.007 29.762 0.027 0.000 1.445 132 H HN 0.551 nan 8.280 nan 0.000 0.488 133 L N 3.557 124.894 121.223 0.190 0.000 2.265 133 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 133 L C -0.570 176.358 176.870 0.097 0.000 1.033 133 L CA -0.442 54.461 54.840 0.105 0.000 0.814 133 L CB 0.526 42.638 42.059 0.089 0.000 1.203 133 L HN 0.609 nan 8.230 nan 0.000 0.423 134 C N 7.094 126.413 119.300 0.032 0.000 2.492 134 C HA 0.446 4.906 4.460 -0.000 0.000 0.284 134 C C 0.873 175.832 174.990 -0.051 0.000 1.082 134 C CA -0.638 58.379 59.018 -0.001 0.000 1.555 134 C CB -1.646 26.087 27.740 -0.012 0.000 1.798 134 C HN 1.127 nan 8.230 nan 0.000 0.413 135 N N 2.982 121.640 118.700 -0.070 0.000 2.394 135 N HA -0.276 4.464 4.740 -0.000 0.000 0.164 135 N C 0.491 175.923 175.510 -0.130 0.000 0.420 135 N CA 2.658 55.628 53.050 -0.134 0.000 1.547 135 N CB -1.018 37.366 38.487 -0.172 0.000 1.343 135 N HN 0.851 nan 8.380 nan 0.000 0.403 136 D N 2.013 122.345 120.400 -0.113 0.000 2.339 136 D HA 0.248 4.888 4.640 -0.000 0.000 0.217 136 D C 0.992 177.246 176.300 -0.076 0.000 1.050 136 D CA 0.202 54.147 54.000 -0.093 0.000 0.856 136 D CB -0.217 40.541 40.800 -0.071 0.000 0.922 136 D HN 0.730 nan 8.370 nan 0.000 0.518 137 I N -2.513 118.016 120.570 -0.067 0.000 2.569 137 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 137 I C -1.269 174.831 176.117 -0.028 0.000 1.028 137 I CA -1.695 59.585 61.300 -0.033 0.000 1.082 137 I CB 2.160 40.149 38.000 -0.018 0.000 1.264 137 I HN -0.235 nan 8.210 nan 0.000 0.429 138 L N 6.096 127.333 121.223 0.024 0.000 2.322 138 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 138 L C -1.017 175.968 176.870 0.191 0.000 1.014 138 L CA -0.432 54.446 54.840 0.064 0.000 0.815 138 L CB 1.772 43.809 42.059 -0.037 0.000 1.247 138 L HN 0.592 nan 8.230 nan 0.000 0.421 139 V N 5.588 125.602 119.914 0.166 0.000 2.841 139 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 139 V C -0.609 175.607 176.094 0.203 0.000 1.090 139 V CA -0.625 61.755 62.300 0.134 0.000 0.930 139 V CB 2.343 34.194 31.823 0.047 0.000 1.014 139 V HN 0.622 nan 8.190 nan 0.000 0.425 140 L N 3.614 124.935 121.223 0.163 0.000 2.317 140 L HA 0.913 5.253 4.340 -0.000 0.000 0.281 140 L C 0.001 176.947 176.870 0.127 0.000 1.024 140 L CA -0.316 54.628 54.840 0.172 0.000 0.810 140 L CB 1.837 44.003 42.059 0.178 0.000 1.240 140 L HN 0.789 nan 8.230 nan 0.000 0.427 141 A N 4.353 127.282 122.820 0.183 0.000 2.449 141 A HA 0.865 5.185 4.320 -0.000 0.000 0.302 141 A C -0.944 176.725 177.584 0.141 0.000 1.048 141 A CA -0.630 51.493 52.037 0.144 0.000 0.708 141 A CB 1.782 20.871 19.000 0.148 0.000 1.274 141 A HN 0.755 nan 8.150 nan 0.000 0.410 142 R N 1.035 121.597 120.500 0.102 0.000 2.808 142 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 142 R C -1.321 175.027 176.300 0.080 0.000 0.995 142 R CA -0.517 55.642 56.100 0.098 0.000 0.917 142 R CB 1.666 32.020 30.300 0.089 0.000 1.217 142 R HN 0.922 nan 8.270 nan 0.000 0.471 143 D N 0.118 120.566 120.400 0.081 0.000 10.579 143 D HA -0.202 4.438 4.640 -0.000 0.000 0.361 143 D C -0.848 175.494 176.300 0.071 0.000 3.052 143 D CA 0.793 54.836 54.000 0.073 0.000 2.480 143 D CB -0.122 40.717 40.800 0.065 0.000 1.162 143 D HN 0.351 nan 8.370 nan 0.000 0.997 144 I N 1.115 121.733 120.570 0.081 0.000 2.447 144 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 144 I C -1.906 174.281 176.117 0.118 0.000 1.023 144 I CA -1.617 59.734 61.300 0.086 0.000 1.083 144 I CB 1.907 39.989 38.000 0.137 0.000 1.245 144 I HN 0.136 nan 8.210 nan 0.000 0.434 145 P HA 0.330 nan 4.420 nan 0.000 0.275 145 P C -2.700 174.581 177.300 -0.030 0.000 1.227 145 P CA -1.592 61.453 63.100 -0.092 0.000 0.781 145 P CB -0.060 31.518 31.700 -0.203 0.000 0.906 146 P HA 0.060 nan 4.420 nan 0.000 0.264 146 P C -0.087 177.207 177.300 -0.011 0.000 1.193 146 P CA 0.463 63.564 63.100 0.001 0.000 0.763 146 P CB 0.103 31.802 31.700 -0.003 0.000 0.810 147 T N -0.183 114.378 114.554 0.011 0.000 2.887 147 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 147 T C 0.083 174.791 174.700 0.013 0.000 1.021 147 T CA -0.775 61.329 62.100 0.008 0.000 1.000 147 T CB 0.763 69.643 68.868 0.021 0.000 1.034 147 T HN -0.016 nan 8.240 nan 0.000 0.467 151 Q N 0.835 119.620 119.800 -1.691 0.000 2.315 151 Q HA 0.722 5.062 4.340 -0.000 0.000 0.273 151 Q C -1.674 173.771 176.000 -0.925 0.000 1.053 151 Q CA -1.256 54.020 55.803 -0.879 0.000 0.817 151 Q CB 2.566 31.094 28.738 -0.350 0.000 1.326 151 Q HN 0.603 nan 8.270 nan 0.000 0.423 152 W N 1.540 122.777 121.300 -0.105 0.000 3.138 152 W HA 0.426 5.086 4.660 0.000 0.000 0.331 152 W C -0.504 175.992 176.519 -0.038 0.000 1.166 152 W CA -0.876 56.459 57.345 -0.016 0.000 1.212 152 W CB 2.164 31.634 29.460 0.018 0.000 1.399 152 W HN 0.527 nan 8.180 nan 0.000 0.514 153 K N 1.819 122.338 120.400 0.199 0.000 2.368 153 K HA 0.078 4.398 4.320 -0.000 0.000 0.282 153 K C 0.945 177.595 176.600 0.082 0.000 1.035 153 K CA -0.406 55.940 56.287 0.098 0.000 0.973 153 K CB 1.389 33.935 32.500 0.078 0.000 0.957 153 K HN 0.272 nan 8.250 nan 0.000 0.474 154 L N 2.751 123.951 121.223 -0.038 0.000 2.127 154 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 154 L C 2.241 179.087 176.870 -0.039 0.000 1.089 154 L CA 1.824 56.579 54.840 -0.142 0.000 0.757 154 L CB -0.448 41.430 42.059 -0.301 0.000 0.899 154 L HN 0.750 nan 8.230 nan 0.000 0.434 155 S N -2.292 113.410 115.700 0.004 0.000 2.555 155 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 155 S C 1.139 175.784 174.600 0.075 0.000 0.978 155 S CA 0.877 59.099 58.200 0.036 0.000 0.934 155 S CB -0.307 62.911 63.200 0.030 0.000 0.766 155 S HN 0.407 nan 8.310 nan 0.000 0.533 156 D N 0.474 120.939 120.400 0.108 0.000 2.398 156 D HA 0.290 4.929 4.640 -0.000 0.000 0.210 156 D C -0.571 175.843 176.300 0.190 0.000 1.094 156 D CA -0.124 53.967 54.000 0.152 0.000 0.839 156 D CB 0.124 41.036 40.800 0.187 0.000 0.963 156 D HN 0.285 nan 8.370 nan 0.000 0.506 157 L N 1.429 122.757 121.223 0.175 0.000 2.319 157 L HA 0.239 4.579 4.340 -0.000 0.000 0.280 157 L C 1.706 178.685 176.870 0.182 0.000 1.099 157 L CA 0.138 55.104 54.840 0.210 0.000 0.828 157 L CB 0.925 43.125 42.059 0.234 0.000 1.150 157 L HN -0.200 nan 8.230 nan 0.000 0.442 158 R N 2.301 122.891 120.500 0.150 0.000 2.057 158 R HA 0.066 4.406 4.340 -0.000 0.000 0.229 158 R C 0.157 176.486 176.300 0.048 0.000 1.136 158 R CA 0.875 57.026 56.100 0.085 0.000 0.952 158 R CB 0.112 30.445 30.300 0.055 0.000 0.848 158 R HN 0.475 nan 8.270 nan 0.000 0.430 159 R N -1.168 119.365 120.500 0.055 0.000 2.774 159 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 159 R C -1.729 174.594 176.300 0.038 0.000 1.000 159 R CA -0.709 55.349 56.100 -0.070 0.000 0.906 159 R CB 2.210 32.446 30.300 -0.108 0.000 1.227 159 R HN 0.044 nan 8.270 nan 0.000 0.468 160 Y N -2.185 118.082 120.300 -0.055 0.000 2.702 160 Y HA 0.805 5.355 4.550 0.000 0.000 0.336 160 Y C -0.796 174.941 175.900 -0.271 0.000 1.203 160 Y CA -1.144 56.839 58.100 -0.196 0.000 1.072 160 Y CB 1.282 39.751 38.460 0.016 0.000 1.327 160 Y HN 0.775 nan 8.280 nan 0.000 0.456 161 G N 0.169 108.767 108.800 -0.337 0.000 2.442 161 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 161 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 161 G C -1.686 173.063 174.900 -0.252 0.000 1.564 161 G CA -0.407 44.581 45.100 -0.187 0.000 0.828 161 G HN 1.256 nan 8.290 nan 0.000 0.571 162 A N -0.405 122.429 122.820 0.023 0.000 2.425 162 A HA 0.764 5.084 4.320 -0.000 0.000 0.249 162 A C 0.704 178.292 177.584 0.006 0.000 1.084 162 A CA 0.429 52.518 52.037 0.086 0.000 0.781 162 A CB 0.427 19.492 19.000 0.109 0.000 1.019 162 A HN 2.236 nan 8.150 nan 0.000 0.490 163 V N -1.172 118.756 119.914 0.024 0.000 3.130 163 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 163 V C -3.008 173.109 176.094 0.039 0.000 1.158 163 V CA -2.774 59.537 62.300 0.018 0.000 1.029 163 V CB 1.208 33.038 31.823 0.011 0.000 1.057 163 V HN 0.654 nan 8.190 nan 0.000 0.436 164 P HA 0.081 nan 4.420 nan 0.000 0.257 164 P C 0.469 177.797 177.300 0.047 0.000 1.162 164 P CA 1.064 64.185 63.100 0.035 0.000 0.762 164 P CB -0.150 31.567 31.700 0.029 0.000 0.753 165 N N 1.442 120.170 118.700 0.047 0.000 2.693 165 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 165 N C 0.211 175.765 175.510 0.073 0.000 1.119 165 N CA 1.688 54.771 53.050 0.055 0.000 0.717 165 N CB -1.114 37.402 38.487 0.048 0.000 1.071 165 N HN 0.685 nan 8.380 nan 0.000 0.555 166 G N -1.779 107.072 108.800 0.085 0.000 2.561 166 G HA2 0.571 4.531 3.960 -0.000 0.000 0.310 166 G HA3 0.571 4.531 3.960 -0.000 0.000 0.310 166 G C -1.964 173.035 174.900 0.165 0.000 1.292 166 G CA -0.443 44.729 45.100 0.121 0.000 0.811 166 G HN 0.363 nan 8.290 nan 0.000 0.482 167 F N -0.067 119.869 119.950 -0.024 0.000 2.622 167 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 167 F C -1.434 174.328 175.800 -0.063 0.000 1.135 167 F CA -0.899 57.054 58.000 -0.079 0.000 1.015 167 F CB 1.486 40.384 39.000 -0.170 0.000 1.275 167 F HN 0.417 nan 8.300 nan 0.000 0.457 168 I N 6.975 127.094 120.570 -0.751 0.000 2.474 168 I HA 0.520 4.690 4.170 -0.000 0.000 0.294 168 I C -1.143 174.522 176.117 -0.754 0.000 1.005 168 I CA -0.950 59.928 61.300 -0.703 0.000 1.113 168 I CB 1.708 39.316 38.000 -0.653 0.000 1.289 168 I HN 0.533 nan 8.210 nan 0.000 0.436 169 F N 3.168 122.784 119.950 -0.557 0.000 2.588 169 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 169 F C -0.858 174.845 175.800 -0.162 0.000 1.082 169 F CA -0.895 56.927 58.000 -0.297 0.000 0.929 169 F CB 1.410 40.346 39.000 -0.108 0.000 1.254 169 F HN 0.399 nan 8.300 nan 0.000 0.455 170 E N 1.707 121.922 120.200 0.025 0.000 2.191 170 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 170 E C -0.706 176.001 176.600 0.177 0.000 0.881 170 E CA -0.988 55.408 56.400 -0.007 0.000 0.757 170 E CB 1.778 31.440 29.700 -0.064 0.000 1.147 170 E HN 1.110 nan 8.360 nan 0.000 0.414 171 G N 2.517 111.483 108.800 0.276 0.000 2.372 171 G HA2 0.495 4.455 3.960 -0.000 0.000 0.283 171 G HA3 0.495 4.455 3.960 -0.000 0.000 0.283 171 G C 0.191 175.277 174.900 0.311 0.000 1.177 171 G CA -0.129 45.208 45.100 0.395 0.000 0.842 171 G HN 0.531 nan 8.290 nan 0.000 0.503 172 G N 0.383 109.338 108.800 0.258 0.000 2.510 172 G HA2 0.362 4.322 3.960 -0.000 0.000 0.280 172 G HA3 0.362 4.322 3.960 -0.000 0.000 0.280 172 G C 1.207 176.220 174.900 0.187 0.000 1.386 172 G CA 0.328 45.538 45.100 0.183 0.000 1.047 172 G HN 0.479 nan 8.290 nan 0.000 0.527 173 T N 0.639 115.271 114.554 0.131 0.000 2.737 173 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 173 T C 2.575 177.339 174.700 0.107 0.000 1.040 173 T CA 1.432 63.596 62.100 0.107 0.000 1.142 173 T CB -0.179 68.732 68.868 0.071 0.000 0.861 173 T HN 0.426 nan 8.240 nan 0.000 0.456 174 R N 1.062 121.630 120.500 0.113 0.000 2.133 174 R HA -0.120 4.220 4.340 -0.000 0.000 0.247 174 R C 1.585 177.961 176.300 0.128 0.000 1.151 174 R CA 1.260 57.423 56.100 0.106 0.000 0.971 174 R CB -1.666 28.701 30.300 0.112 0.000 0.866 174 R HN 0.502 nan 8.270 nan 0.000 0.447 175 C N 0.982 120.402 119.300 0.202 0.000 2.379 175 C HA 0.558 5.018 4.460 -0.000 0.000 0.476 175 C C 1.918 177.042 174.990 0.224 0.000 1.068 175 C CA -1.227 57.942 59.018 0.251 0.000 1.406 175 C CB -0.697 27.295 27.740 0.421 0.000 1.496 175 C HN 0.506 nan 8.230 nan 0.000 0.551 176 G N 1.954 110.804 108.800 0.083 0.000 3.665 176 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.251 176 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.251 176 G C 0.709 175.640 174.900 0.052 0.000 0.940 176 G CA 1.644 46.722 45.100 -0.037 0.000 0.741 176 G HN 0.654 nan 8.290 nan 0.000 1.302 177 Y N -0.534 119.732 120.300 -0.056 0.000 2.466 177 Y HA 0.262 4.812 4.550 -0.000 0.000 0.272 177 Y C 1.917 177.747 175.900 -0.117 0.000 1.169 177 Y CA -1.134 56.882 58.100 -0.140 0.000 1.285 177 Y CB -0.194 38.086 38.460 -0.299 0.000 1.078 177 Y HN 0.466 nan 8.280 nan 0.000 0.523 178 W N 0.146 121.618 121.300 0.287 0.000 3.290 178 W HA 0.455 5.115 4.660 -0.000 0.000 0.287 178 W C 1.012 177.918 176.519 0.645 0.000 1.288 178 W CA -0.094 57.459 57.345 0.347 0.000 1.725 178 W CB 0.217 29.629 29.460 -0.080 0.000 1.103 178 W HN -0.184 nan 8.180 nan 0.000 0.670 179 A N 0.976 124.184 122.820 0.648 0.000 2.425 179 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 179 A C 0.771 178.602 177.584 0.411 0.000 1.077 179 A CA 1.161 53.497 52.037 0.499 0.000 0.781 179 A CB -0.246 18.935 19.000 0.302 0.000 1.020 179 A HN 0.467 nan 8.150 nan 0.000 0.494 180 G N -1.242 107.688 108.800 0.216 0.000 2.331 180 G HA2 0.316 4.276 3.960 -0.000 0.000 0.479 180 G HA3 0.316 4.276 3.960 -0.000 0.000 0.479 180 G C -0.951 173.717 174.900 -0.386 0.000 1.262 180 G CA -0.382 44.658 45.100 -0.100 0.000 1.029 180 G HN 1.595 nan 8.290 nan 0.000 0.487 181 V N 0.402 119.953 119.914 -0.604 0.000 2.435 181 V HA 0.786 4.906 4.120 -0.000 0.000 0.290 181 V C -0.438 175.110 176.094 -0.911 0.000 1.030 181 V CA -0.350 61.577 62.300 -0.622 0.000 0.881 181 V CB 0.992 32.615 31.823 -0.333 0.000 0.983 181 V HN 0.644 nan 8.190 nan 0.000 0.445 182 F N 3.604 123.173 119.950 -0.636 0.000 2.551 182 F HA 0.721 5.248 4.527 -0.000 0.000 0.316 182 F C -0.551 174.855 175.800 -0.657 0.000 1.089 182 F CA -0.669 57.010 58.000 -0.534 0.000 0.915 182 F CB 2.007 40.505 39.000 -0.836 0.000 1.186 182 F HN 0.282 nan 8.300 nan 0.000 0.456 183 F N 3.276 123.221 119.950 -0.008 0.000 2.518 183 F HA 0.679 5.206 4.527 0.000 0.000 0.323 183 F C -0.733 175.121 175.800 0.091 0.000 1.129 183 F CA -0.800 57.204 58.000 0.007 0.000 0.920 183 F CB 1.585 40.581 39.000 -0.006 0.000 1.160 183 F HN 0.092 nan 8.300 nan 0.000 0.440 184 L N 2.134 123.516 121.223 0.266 0.000 2.381 184 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 184 L C -0.455 176.533 176.870 0.196 0.000 0.997 184 L CA -0.824 54.160 54.840 0.240 0.000 0.818 184 L CB 2.226 44.443 42.059 0.263 0.000 1.310 184 L HN 0.452 nan 8.230 nan 0.000 0.416 185 S N 1.250 117.044 115.700 0.156 0.000 2.457 185 S HA 0.676 5.146 4.470 -0.000 0.000 0.289 185 S C -0.349 174.315 174.600 0.106 0.000 1.163 185 S CA -0.357 57.916 58.200 0.121 0.000 1.078 185 S CB 1.378 64.638 63.200 0.100 0.000 0.987 185 S HN 0.633 nan 8.310 nan 0.000 0.482 186 S N 1.268 117.021 115.700 0.090 0.000 2.595 186 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 186 S C -0.346 174.291 174.600 0.061 0.000 1.145 186 S CA -0.105 58.141 58.200 0.076 0.000 0.825 186 S CB 0.656 63.889 63.200 0.054 0.000 1.107 186 S HN 0.751 nan 8.310 nan 0.000 0.461 187 A N 1.296 124.155 122.820 0.064 0.000 2.337 187 A HA 0.408 4.728 4.320 -0.000 0.000 0.227 187 A C 0.494 178.106 177.584 0.046 0.000 1.259 187 A CA 0.088 52.157 52.037 0.054 0.000 0.870 187 A CB -0.298 18.736 19.000 0.057 0.000 0.927 187 A HN 0.731 nan 8.150 nan 0.000 0.497 188 E N -0.792 119.425 120.200 0.028 0.000 2.887 188 E HA 0.160 4.510 4.350 -0.000 0.000 0.206 188 E C 1.438 177.952 176.600 -0.144 0.000 0.983 188 E CA 0.137 56.538 56.400 0.002 0.000 1.141 188 E CB 0.553 30.333 29.700 0.133 0.000 1.061 188 E HN 0.459 nan 8.360 nan 0.000 0.468 189 G N 1.400 110.152 108.800 -0.079 0.000 2.418 189 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 189 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 189 G C 1.346 176.230 174.900 -0.026 0.000 1.158 189 G CA 0.507 45.577 45.100 -0.049 0.000 0.771 189 G HN 0.196 nan 8.290 nan 0.000 0.545 190 E N 0.096 120.298 120.200 0.003 0.000 2.077 190 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 190 E C 1.597 178.215 176.600 0.031 0.000 0.989 190 E CA 0.401 56.819 56.400 0.031 0.000 0.800 190 E CB 0.014 29.726 29.700 0.020 0.000 0.746 190 E HN 0.525 nan 8.360 nan 0.000 0.452 194 F N 2.944 122.913 119.950 0.032 0.000 2.186 194 F HA 0.213 4.740 4.527 -0.000 0.000 0.299 194 F C 1.637 177.467 175.800 0.050 0.000 1.090 194 F CA 1.732 59.766 58.000 0.056 0.000 1.307 194 F CB -0.318 38.700 39.000 0.029 0.000 1.019 194 F HN 0.339 nan 8.300 nan 0.000 0.489 195 L N -0.601 120.547 121.223 -0.124 0.000 2.012 195 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 195 L C 2.241 179.041 176.870 -0.117 0.000 1.073 195 L CA 1.743 56.456 54.840 -0.212 0.000 0.748 195 L CB -0.963 41.033 42.059 -0.105 0.000 0.891 195 L HN 0.093 nan 8.230 nan 0.000 0.431 196 F N 0.272 120.016 119.950 -0.345 0.000 2.095 196 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 196 F C 2.415 178.095 175.800 -0.201 0.000 1.104 196 F CA 1.557 59.303 58.000 -0.423 0.000 1.232 196 F CB -1.022 37.435 39.000 -0.905 0.000 0.987 196 F HN 0.203 nan 8.300 nan 0.000 0.475 197 D N -0.727 119.763 120.400 0.149 0.000 2.123 197 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 197 D C 2.475 178.741 176.300 -0.056 0.000 0.992 197 D CA 1.418 55.501 54.000 0.139 0.000 0.833 197 D CB -0.756 40.127 40.800 0.139 0.000 0.954 197 D HN 0.254 nan 8.370 nan 0.000 0.455 198 C N 0.045 119.197 119.300 -0.247 0.000 2.489 198 C HA -0.052 4.408 4.460 -0.000 0.000 0.279 198 C C 2.753 177.638 174.990 -0.175 0.000 1.266 198 C CA -0.179 58.666 59.018 -0.288 0.000 1.707 198 C CB -0.823 26.626 27.740 -0.485 0.000 2.059 198 C HN 0.242 nan 8.230 nan 0.000 0.481 199 I N 1.867 122.367 120.570 -0.118 0.000 2.179 199 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 199 I C 2.547 178.669 176.117 0.009 0.000 1.088 199 I CA 1.836 63.146 61.300 0.016 0.000 1.357 199 I CB -0.716 37.262 38.000 -0.037 0.000 1.051 199 I HN 0.320 nan 8.210 nan 0.000 0.409 200 V N -1.428 118.461 119.914 -0.042 0.000 2.867 200 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 200 V C 1.990 178.082 176.094 -0.003 0.000 1.099 200 V CA 1.400 63.698 62.300 -0.004 0.000 1.122 200 V CB -0.947 30.900 31.823 0.041 0.000 0.708 200 V HN 0.374 nan 8.190 nan 0.000 0.490 201 R N 0.440 120.912 120.500 -0.046 0.000 2.432 201 R HA 0.425 4.765 4.340 -0.000 0.000 0.260 201 R C 1.637 177.833 176.300 -0.174 0.000 0.935 201 R CA 0.526 56.579 56.100 -0.078 0.000 1.080 201 R CB 0.574 30.833 30.300 -0.068 0.000 1.155 201 R HN 0.679 nan 8.270 nan 0.000 0.531 202 G N 1.488 110.139 108.800 -0.249 0.000 2.159 202 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 202 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 202 G C 0.165 174.292 174.900 -1.289 0.000 0.977 202 G CA -0.113 44.604 45.100 -0.638 0.000 0.652 202 G HN 0.232 nan 8.290 nan 0.000 0.531 203 I N 1.550 121.686 120.570 -0.723 0.000 2.396 203 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 203 I C 0.863 176.743 176.117 -0.395 0.000 0.999 203 I CA -0.380 60.592 61.300 -0.548 0.000 1.310 203 I CB 1.812 39.653 38.000 -0.266 0.000 1.404 203 I HN 0.150 nan 8.210 nan 0.000 0.496 204 S N 6.839 122.436 115.700 -0.171 0.000 2.475 204 S HA 0.352 4.822 4.470 -0.000 0.000 0.281 204 S C -1.681 172.946 174.600 0.045 0.000 1.198 204 S CA -1.410 56.872 58.200 0.137 0.000 1.063 204 S CB 1.199 64.573 63.200 0.291 0.000 0.972 204 S HN 0.347 nan 8.310 nan 0.000 0.486 205 P HA -0.053 nan 4.420 nan 0.000 0.218 205 P C 1.297 178.697 177.300 0.166 0.000 1.148 205 P CA 1.046 64.203 63.100 0.095 0.000 0.822 205 P CB 0.141 31.931 31.700 0.150 0.000 0.784 206 T N -1.969 112.680 114.554 0.159 0.000 3.021 206 T HA 0.091 4.441 4.350 -0.000 0.000 0.245 206 T C 1.422 176.199 174.700 0.128 0.000 1.028 206 T CA 0.765 62.957 62.100 0.154 0.000 1.139 206 T CB -0.160 68.814 68.868 0.176 0.000 0.884 206 T HN 0.006 nan 8.240 nan 0.000 0.457 207 K N 0.316 120.791 120.400 0.124 0.000 2.367 207 K HA 0.365 4.685 4.320 -0.000 0.000 0.194 207 K C 1.167 177.810 176.600 0.071 0.000 1.027 207 K CA 0.301 56.653 56.287 0.108 0.000 1.075 207 K CB 0.547 33.118 32.500 0.118 0.000 0.845 207 K HN 0.455 nan 8.250 nan 0.000 0.529 208 G N 2.269 111.095 108.800 0.043 0.000 2.645 208 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.239 208 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.239 208 G C -2.633 172.216 174.900 -0.084 0.000 1.331 208 G CA -1.029 44.062 45.100 -0.016 0.000 0.890 208 G HN -0.011 nan 8.290 nan 0.000 0.572 209 P HA 0.324 nan 4.420 nan 0.000 0.263 209 P C 0.477 177.725 177.300 -0.087 0.000 1.175 209 P CA 0.047 63.015 63.100 -0.220 0.000 0.761 209 P CB 0.054 31.682 31.700 -0.120 0.000 0.794 210 F N 0.000 119.936 119.950 -0.023 0.000 2.286 210 F HA 0.000 4.527 4.527 0.000 0.000 0.279 210 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 210 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 210 F HN 0.000 nan 8.300 nan 0.000 0.574