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 3i8f_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.119 176.300 -0.301 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N -0.677 119.316 120.400 -0.678 0.000 1.421 2 K HA -0.126 4.194 4.320 0.000 0.000 0.718 2 K C 0.702 176.662 176.600 -1.066 0.000 1.762 2 K CA 1.348 56.942 56.287 -1.155 0.000 1.298 2 K CB -0.923 31.274 32.500 -0.504 0.000 2.292 2 K HN 0.738 nan 8.250 nan 0.000 0.525 3 G N -0.251 108.122 108.800 -0.713 0.000 2.687 3 G HA2 0.405 4.365 3.960 0.000 0.000 0.106 3 G HA3 0.405 4.365 3.960 0.000 0.000 0.106 3 G C -0.318 174.569 174.900 -0.021 0.000 1.082 3 G CA 0.058 45.005 45.100 -0.255 0.000 1.394 3 G HN 1.606 nan 8.290 nan 0.000 0.627 4 I N -0.357 120.220 120.570 0.011 0.000 9.119 4 I HA -0.122 4.048 4.170 0.000 0.000 0.126 4 I C -1.422 174.668 176.117 -0.046 0.000 1.866 4 I CA -0.054 61.265 61.300 0.031 0.000 2.042 4 I CB -0.774 37.249 38.000 0.040 0.000 3.955 4 I HN 0.742 nan 8.210 nan 0.000 0.171 5 L N 5.593 126.715 121.223 -0.169 0.000 2.319 5 L HA 1.082 5.422 4.340 0.000 0.000 0.267 5 L C 0.606 176.863 176.870 -1.022 0.000 1.011 5 L CA -0.128 54.476 54.840 -0.394 0.000 0.818 5 L CB 1.552 43.455 42.059 -0.260 0.000 1.316 5 L HN 1.006 nan 8.230 nan 0.000 0.432 6 G N 0.003 108.202 108.800 -1.000 0.000 2.682 6 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 6 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 6 G C -1.229 173.443 174.900 -0.380 0.000 1.341 6 G CA -0.201 44.217 45.100 -1.135 0.000 0.784 6 G HN 0.641 nan 8.290 nan 0.000 0.497 7 V N -2.319 117.598 119.914 0.006 0.000 3.204 7 V HA 0.778 4.898 4.120 0.000 0.000 0.316 7 V C 1.316 177.430 176.094 0.033 0.000 1.160 7 V CA -0.411 61.950 62.300 0.102 0.000 1.044 7 V CB 1.568 33.523 31.823 0.221 0.000 1.136 7 V HN 0.835 nan 8.190 nan 0.000 0.455 8 K N 0.657 121.073 120.400 0.026 0.000 1.975 8 K HA 0.146 4.466 4.320 0.000 0.000 0.217 8 K C 1.158 177.762 176.600 0.007 0.000 1.037 8 K CA 3.671 59.958 56.287 0.001 0.000 0.971 8 K CB -0.328 32.169 32.500 -0.005 0.000 0.749 8 K HN 1.961 nan 8.250 nan 0.000 0.444 9 V N -6.923 112.998 119.914 0.012 0.000 0.563 9 V HA -0.128 3.992 4.120 0.000 0.000 0.092 9 V C 0.692 176.785 176.094 -0.002 0.000 1.991 9 V CA 1.242 63.548 62.300 0.010 0.000 3.465 9 V CB -1.931 29.900 31.823 0.013 0.000 0.756 9 V HN 0.641 nan 8.190 nan 0.000 0.786 10 G N 0.694 109.488 108.800 -0.010 0.000 3.507 10 G HA2 0.781 4.741 3.960 0.000 0.000 0.162 10 G HA3 0.781 4.741 3.960 0.000 0.000 0.162 10 G C -0.376 174.509 174.900 -0.025 0.000 1.230 10 G CA 0.459 45.549 45.100 -0.017 0.000 1.412 10 G HN 1.995 nan 8.290 nan 0.000 0.723 11 M N 0.366 119.949 119.600 -0.030 0.000 2.862 11 M HA 0.376 4.856 4.480 0.000 0.000 0.175 11 M C -1.176 175.097 176.300 -0.045 0.000 0.632 11 M CA 0.382 55.659 55.300 -0.039 0.000 0.944 11 M CB 0.618 33.195 32.600 -0.038 0.000 1.465 11 M HN 1.368 nan 8.290 nan 0.000 0.617 12 T N 0.526 115.044 114.554 -0.060 0.000 2.663 12 T HA 0.734 5.084 4.350 0.000 0.000 0.302 12 T C -1.605 173.027 174.700 -0.113 0.000 1.523 12 T CA -1.148 60.906 62.100 -0.077 0.000 1.011 12 T CB 1.240 70.064 68.868 -0.074 0.000 1.841 12 T HN 0.970 nan 8.240 nan 0.000 0.462 13 R N 0.100 120.499 120.500 -0.168 0.000 2.686 13 R HA 0.841 5.181 4.340 0.000 0.000 0.283 13 R C -1.387 174.683 176.300 -0.383 0.000 0.978 13 R CA -1.130 54.812 56.100 -0.262 0.000 0.897 13 R CB 1.951 32.068 30.300 -0.305 0.000 1.192 13 R HN 0.825 nan 8.270 nan 0.000 0.457 14 I N 2.906 123.256 120.570 -0.366 0.000 2.476 14 I HA 0.331 4.501 4.170 0.000 0.000 0.281 14 I C -1.183 174.764 176.117 -0.284 0.000 1.040 14 I CA -1.216 59.895 61.300 -0.315 0.000 1.094 14 I CB 0.847 38.768 38.000 -0.132 0.000 1.219 14 I HN 0.655 nan 8.210 nan 0.000 0.450 15 F N 6.765 126.713 119.950 -0.003 0.000 2.484 15 F HA 0.125 4.652 4.527 0.000 0.000 0.355 15 F C 1.210 177.009 175.800 -0.002 0.000 1.170 15 F CA -0.043 57.956 58.000 -0.003 0.000 1.025 15 F CB -0.084 38.915 39.000 -0.002 0.000 1.107 15 F HN 0.408 nan 8.300 nan 0.000 0.589 16 R N 5.015 125.585 120.500 0.117 0.000 3.171 16 R HA 0.065 4.405 4.340 0.000 0.000 0.241 16 R C -0.480 175.865 176.300 0.075 0.000 1.421 16 R CA 0.113 56.257 56.100 0.074 0.000 1.444 16 R CB -0.438 29.879 30.300 0.029 0.000 1.247 16 R HN 0.795 nan 8.270 nan 0.000 0.636 17 D N 3.119 123.570 120.400 0.086 0.000 3.360 17 D HA -0.122 4.518 4.640 0.000 0.000 0.253 17 D C -0.692 175.645 176.300 0.062 0.000 1.039 17 D CA 0.611 54.646 54.000 0.059 0.000 0.980 17 D CB -0.498 40.326 40.800 0.039 0.000 0.986 17 D HN 0.753 nan 8.370 nan 0.000 0.422 18 D N 0.060 120.498 120.400 0.064 0.000 2.997 18 D HA -0.250 4.390 4.640 0.000 0.000 0.226 18 D C 0.185 176.537 176.300 0.087 0.000 1.189 18 D CA 1.200 55.226 54.000 0.043 0.000 0.834 18 D CB -0.497 40.309 40.800 0.011 0.000 1.105 18 D HN 0.627 nan 8.370 nan 0.000 0.415 19 R N -0.257 120.324 120.500 0.135 0.000 2.545 19 R HA 0.586 4.926 4.340 0.000 0.000 0.289 19 R C -0.093 176.300 176.300 0.156 0.000 1.327 19 R CA -0.407 55.768 56.100 0.125 0.000 1.040 19 R CB 1.624 31.964 30.300 0.066 0.000 1.176 19 R HN 0.071 nan 8.270 nan 0.000 0.518 20 A N 2.390 125.347 122.820 0.228 0.000 2.520 20 A HA 0.351 4.671 4.320 0.000 0.000 0.235 20 A C 0.445 177.999 177.584 -0.050 0.000 1.065 20 A CA -0.051 52.007 52.037 0.036 0.000 0.764 20 A CB 0.300 19.318 19.000 0.029 0.000 1.002 20 A HN 0.518 nan 8.150 nan 0.000 0.502 21 V N -0.752 119.080 119.914 -0.136 0.000 3.114 21 V HA 0.803 4.923 4.120 0.000 0.000 0.308 21 V C -2.776 173.249 176.094 -0.115 0.000 1.168 21 V CA -2.022 60.224 62.300 -0.091 0.000 1.015 21 V CB 1.871 33.658 31.823 -0.060 0.000 1.050 21 V HN 0.829 nan 8.190 nan 0.000 0.433 22 P HA 0.483 nan 4.420 nan 0.000 0.286 22 P C 0.102 177.356 177.300 -0.078 0.000 1.293 22 P CA 0.869 63.922 63.100 -0.078 0.000 0.770 22 P CB 1.826 33.491 31.700 -0.058 0.000 1.206 23 V N -6.418 113.454 119.914 -0.070 0.000 4.496 23 V HA 0.038 4.158 4.120 0.000 0.000 0.146 23 V C 1.509 177.567 176.094 -0.060 0.000 1.365 23 V CA 1.294 63.554 62.300 -0.066 0.000 1.001 23 V CB -1.202 30.581 31.823 -0.068 0.000 1.083 23 V HN 0.719 nan 8.190 nan 0.000 0.624 24 T N -0.853 113.668 114.554 -0.055 0.000 12.057 24 T HA -0.301 4.049 4.350 0.000 0.000 0.412 24 T C 0.675 175.351 174.700 -0.041 0.000 1.495 24 T CA 1.693 63.765 62.100 -0.047 0.000 2.454 24 T CB -2.073 66.765 68.868 -0.050 0.000 2.808 24 T HN 2.321 nan 8.240 nan 0.000 0.847 25 V N 0.548 120.436 119.914 -0.044 0.000 3.501 25 V HA -0.106 4.014 4.120 0.000 0.000 0.501 25 V C 1.262 177.337 176.094 -0.031 0.000 0.682 25 V CA 0.844 63.124 62.300 -0.033 0.000 2.051 25 V CB -0.834 30.976 31.823 -0.021 0.000 2.483 25 V HN 0.760 nan 8.190 nan 0.000 0.508 26 I N 2.881 123.434 120.570 -0.029 0.000 4.197 26 I HA 0.256 4.426 4.170 0.000 0.000 0.307 26 I C 0.820 176.934 176.117 -0.005 0.000 1.236 26 I CA 0.281 61.562 61.300 -0.033 0.000 1.321 26 I CB 0.549 38.508 38.000 -0.069 0.000 1.309 26 I HN 0.773 nan 8.210 nan 0.000 0.450 27 L N 2.528 123.759 121.223 0.014 0.000 3.639 27 L HA -0.223 4.117 4.340 0.000 0.000 0.648 27 L C -0.039 176.872 176.870 0.067 0.000 1.130 27 L CA 0.508 55.384 54.840 0.060 0.000 1.057 27 L CB -0.888 41.224 42.059 0.087 0.000 1.428 27 L HN 0.282 nan 8.230 nan 0.000 0.829 28 A N 4.523 127.343 122.820 -0.001 0.000 3.016 28 A HA 0.685 5.005 4.320 0.000 0.000 0.303 28 A C 1.293 178.921 177.584 0.072 0.000 1.507 28 A CA 0.089 52.030 52.037 -0.161 0.000 1.196 28 A CB -0.706 18.200 19.000 -0.157 0.000 1.169 28 A HN 1.548 nan 8.150 nan 0.000 0.544 29 G N 2.676 111.749 108.800 0.456 0.000 2.765 29 G HA2 0.241 4.201 3.960 0.000 0.000 0.230 29 G HA3 0.241 4.201 3.960 0.000 0.000 0.230 29 G C -1.989 173.117 174.900 0.343 0.000 1.238 29 G CA -0.595 44.770 45.100 0.441 0.000 0.854 29 G HN 0.547 nan 8.290 nan 0.000 0.579 30 P HA 0.024 nan 4.420 nan 0.000 0.257 30 P C -0.143 177.250 177.300 0.155 0.000 1.189 30 P CA 0.075 63.252 63.100 0.128 0.000 0.780 30 P CB 0.011 31.753 31.700 0.070 0.000 0.772 31 C N 7.983 127.379 119.300 0.159 0.000 2.285 31 C HA 0.287 4.747 4.460 0.000 0.000 0.335 31 C C -0.513 174.528 174.990 0.085 0.000 1.267 31 C CA -1.531 57.584 59.018 0.161 0.000 1.762 31 C CB 0.618 28.464 27.740 0.177 0.000 2.365 31 C HN 0.533 nan 8.230 nan 0.000 0.527 32 P HA 0.012 nan 4.420 nan 0.000 0.214 32 P C -0.129 177.187 177.300 0.026 0.000 1.206 32 P CA 1.053 64.147 63.100 -0.011 0.000 0.715 32 P CB 0.373 32.014 31.700 -0.099 0.000 0.633 33 V N -1.898 118.028 119.914 0.021 0.000 3.069 33 V HA 0.015 4.135 4.120 0.000 0.000 0.242 33 V C 0.399 176.607 176.094 0.189 0.000 1.740 33 V CA -0.338 62.022 62.300 0.099 0.000 0.854 33 V CB 0.673 32.562 31.823 0.110 0.000 1.173 33 V HN 0.046 nan 8.190 nan 0.000 0.504 34 V N 5.340 125.357 119.914 0.173 0.000 2.436 34 V HA 0.247 4.367 4.120 0.000 0.000 0.240 34 V C 1.143 177.400 176.094 0.272 0.000 1.040 34 V CA 1.525 63.986 62.300 0.269 0.000 1.052 34 V CB 0.189 32.128 31.823 0.194 0.000 0.707 34 V HN 0.858 nan 8.190 nan 0.000 0.469 35 Q N -1.011 118.874 119.800 0.141 0.000 2.814 35 Q HA 0.532 4.872 4.340 0.000 0.000 0.283 35 Q C -0.092 175.906 176.000 -0.003 0.000 1.071 35 Q CA -0.719 55.121 55.803 0.061 0.000 0.849 35 Q CB 2.116 30.884 28.738 0.051 0.000 1.437 35 Q HN 0.156 nan 8.270 nan 0.000 0.492 36 R N -0.007 120.459 120.500 -0.056 0.000 2.541 36 R HA 0.203 4.543 4.340 0.000 0.000 0.332 36 R C -0.439 175.767 176.300 -0.156 0.000 0.951 36 R CA -0.194 55.846 56.100 -0.099 0.000 1.136 36 R CB 0.821 31.055 30.300 -0.110 0.000 1.449 36 R HN 0.474 nan 8.270 nan 0.000 0.531 37 R N 0.988 121.379 120.500 -0.180 0.000 3.358 37 R HA -0.136 4.204 4.340 0.000 0.000 0.248 37 R C -0.608 175.478 176.300 -0.356 0.000 0.981 37 R CA 0.866 56.753 56.100 -0.354 0.000 0.662 37 R CB -2.819 27.079 30.300 -0.671 0.000 1.037 37 R HN 0.116 nan 8.270 nan 0.000 0.460 38 T N 3.543 117.981 114.554 -0.193 0.000 2.819 38 T HA 0.019 4.369 4.350 0.000 0.000 0.282 38 T C -1.360 173.268 174.700 -0.119 0.000 1.013 38 T CA -0.303 61.714 62.100 -0.138 0.000 1.159 38 T CB 0.611 69.425 68.868 -0.089 0.000 1.007 38 T HN 0.221 nan 8.240 nan 0.000 0.514 39 P HA 0.122 nan 4.420 nan 0.000 0.237 39 P C -0.015 177.279 177.300 -0.009 0.000 1.701 39 P CA 0.372 63.453 63.100 -0.032 0.000 0.955 39 P CB 0.048 31.740 31.700 -0.014 0.000 1.937 40 E N 0.355 120.548 120.200 -0.011 0.000 2.586 40 E HA 0.001 4.351 4.350 0.000 0.000 0.225 40 E C 1.138 177.741 176.600 0.006 0.000 1.064 40 E CA -0.026 56.373 56.400 -0.002 0.000 1.695 40 E CB 0.057 29.748 29.700 -0.014 0.000 2.917 40 E HN 0.266 nan 8.360 nan 0.000 1.096 41 K N 0.405 120.802 120.400 -0.004 0.000 2.358 41 K HA 0.255 4.575 4.320 0.000 0.000 0.200 41 K C 0.280 176.897 176.600 0.029 0.000 1.030 41 K CA 0.409 56.700 56.287 0.007 0.000 1.097 41 K CB 0.781 33.277 32.500 -0.008 0.000 0.862 41 K HN -0.066 nan 8.250 nan 0.000 0.534 42 D N 0.104 120.524 120.400 0.034 0.000 2.259 42 D HA 0.058 4.698 4.640 0.000 0.000 0.301 42 D C 0.788 177.236 176.300 0.247 0.000 1.149 42 D CA 0.883 54.953 54.000 0.118 0.000 1.012 42 D CB 0.882 41.612 40.800 -0.116 0.000 1.797 42 D HN 0.257 nan 8.370 nan 0.000 0.513 43 G N 1.428 110.307 108.800 0.130 0.000 2.132 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 43 G C 0.350 175.421 174.900 0.285 0.000 1.000 43 G CA 0.955 46.159 45.100 0.172 0.000 0.693 43 G HN 0.447 nan 8.290 nan 0.000 0.515 44 Y N -3.634 116.675 120.300 0.016 0.000 2.673 44 Y HA 0.449 4.999 4.550 0.000 0.000 0.289 44 Y C 0.625 176.540 175.900 0.025 0.000 0.975 44 Y CA 0.152 58.264 58.100 0.021 0.000 1.163 44 Y CB -0.365 38.108 38.460 0.023 0.000 1.425 44 Y HN 0.784 nan 8.280 nan 0.000 0.588 45 T N 1.481 115.879 114.554 -0.260 0.000 0.593 45 T HA 0.287 4.637 4.350 0.000 0.000 0.768 45 T C -0.324 174.288 174.700 -0.148 0.000 0.991 45 T CA 0.844 62.836 62.100 -0.181 0.000 4.047 45 T CB -1.339 67.505 68.868 -0.039 0.000 2.286 45 T HN 1.554 nan 8.240 nan 0.000 0.395 46 A N 3.196 125.908 122.820 -0.179 0.000 2.540 46 A HA 0.887 5.207 4.320 0.000 0.000 0.291 46 A C -0.795 176.773 177.584 -0.027 0.000 1.083 46 A CA -0.501 51.513 52.037 -0.039 0.000 0.650 46 A CB 1.282 20.288 19.000 0.010 0.000 1.292 46 A HN 1.062 nan 8.150 nan 0.000 0.435 47 V N -0.893 119.058 119.914 0.060 0.000 3.182 47 V HA 0.643 4.763 4.120 0.000 0.000 0.311 47 V C 0.767 176.916 176.094 0.091 0.000 1.221 47 V CA -0.096 62.233 62.300 0.047 0.000 1.060 47 V CB 1.731 33.596 31.823 0.070 0.000 1.164 47 V HN 1.075 nan 8.190 nan 0.000 0.466 48 Q N -0.968 118.890 119.800 0.096 0.000 2.237 48 Q HA 0.387 4.727 4.340 0.000 0.000 0.254 48 Q C 0.251 176.321 176.000 0.117 0.000 0.771 48 Q CA 0.052 55.922 55.803 0.111 0.000 0.958 48 Q CB 0.757 29.561 28.738 0.109 0.000 1.202 48 Q HN 0.641 nan 8.270 nan 0.000 0.492 49 L N -1.699 119.591 121.223 0.112 0.000 7.103 49 L HA -0.373 3.967 4.340 0.000 0.000 0.158 49 L C 0.842 177.774 176.870 0.104 0.000 1.238 49 L CA 1.169 56.077 54.840 0.112 0.000 1.517 49 L CB -1.693 40.448 42.059 0.136 0.000 2.647 49 L HN 0.494 nan 8.230 nan 0.000 1.080 50 G N -1.878 106.998 108.800 0.126 0.000 3.824 50 G HA2 0.359 4.319 3.960 0.000 0.000 0.198 50 G HA3 0.359 4.319 3.960 0.000 0.000 0.198 50 G C -0.271 174.755 174.900 0.210 0.000 1.400 50 G CA 0.501 45.672 45.100 0.118 0.000 0.912 50 G HN 1.045 nan 8.290 nan 0.000 0.638 51 F N 1.201 121.156 119.950 0.009 0.000 2.059 51 F HA -0.136 4.391 4.527 0.000 0.000 0.432 51 F C 0.187 175.990 175.800 0.005 0.000 1.193 51 F CA -0.070 57.937 58.000 0.011 0.000 1.391 51 F CB -0.533 38.482 39.000 0.024 0.000 2.224 51 F HN 0.857 nan 8.300 nan 0.000 0.727 52 L N 4.715 125.433 121.223 -0.840 0.000 2.041 52 L HA -0.155 4.185 4.340 0.000 0.000 0.469 52 L C -1.980 174.726 176.870 -0.273 0.000 1.003 52 L CA 0.107 54.568 54.840 -0.631 0.000 1.241 52 L CB -0.541 41.174 42.059 -0.574 0.000 1.215 52 L HN 0.614 nan 8.230 nan 0.000 0.624 53 P HA -0.039 nan 4.420 nan 0.000 0.204 53 P C -0.269 176.976 177.300 -0.093 0.000 1.144 53 P CA 0.338 63.363 63.100 -0.124 0.000 0.901 53 P CB 0.098 31.733 31.700 -0.108 0.000 0.746 54 Q N 1.950 121.699 119.800 -0.086 0.000 2.524 54 Q HA -0.148 4.192 4.340 0.000 0.000 0.241 54 Q C -0.530 175.443 176.000 -0.045 0.000 1.234 54 Q CA 1.262 57.028 55.803 -0.062 0.000 0.852 54 Q CB -1.701 26.998 28.738 -0.065 0.000 0.965 54 Q HN 0.381 nan 8.270 nan 0.000 0.331 55 N N 2.800 121.480 118.700 -0.033 0.000 2.572 55 N HA 0.178 4.918 4.740 0.000 0.000 0.287 55 N C -2.600 172.902 175.510 -0.014 0.000 1.136 55 N CA -1.190 51.849 53.050 -0.019 0.000 0.900 55 N CB 1.867 40.348 38.487 -0.010 0.000 1.484 55 N HN -0.064 nan 8.380 nan 0.000 0.526 56 P HA 0.075 nan 4.420 nan 0.000 0.261 56 P C -0.561 176.736 177.300 -0.004 0.000 1.650 56 P CA 0.117 63.211 63.100 -0.009 0.000 0.846 56 P CB -0.148 31.546 31.700 -0.009 0.000 1.758 57 K N -0.656 119.744 120.400 -0.000 0.000 3.244 57 K HA -0.175 4.145 4.320 0.000 0.000 0.270 57 K C -0.308 176.294 176.600 0.003 0.000 1.016 57 K CA 0.399 56.690 56.287 0.006 0.000 0.754 57 K CB -1.841 30.662 32.500 0.006 0.000 1.326 57 K HN 0.241 nan 8.250 nan 0.000 0.465 58 R N 0.653 121.155 120.500 0.003 0.000 3.501 58 R HA -0.046 4.294 4.340 0.000 0.000 0.332 58 R C 0.818 177.117 176.300 -0.002 0.000 0.776 58 R CA 0.639 56.739 56.100 0.000 0.000 1.007 58 R CB -1.185 29.116 30.300 0.001 0.000 0.929 58 R HN 0.295 nan 8.270 nan 0.000 0.372 59 V N 2.329 122.241 119.914 -0.003 0.000 5.462 59 V HA -0.359 3.761 4.120 0.000 0.000 0.148 59 V C 1.675 177.764 176.094 -0.009 0.000 0.736 59 V CA 1.002 63.299 62.300 -0.005 0.000 0.557 59 V CB -1.793 30.028 31.823 -0.005 0.000 0.162 59 V HN 0.721 nan 8.190 nan 0.000 0.344 60 N N 1.888 120.580 118.700 -0.013 0.000 2.091 60 N HA -0.006 4.734 4.740 0.000 0.000 0.229 60 N C 1.297 176.790 175.510 -0.029 0.000 1.250 60 N CA 0.927 53.961 53.050 -0.026 0.000 0.958 60 N CB -0.040 38.423 38.487 -0.041 0.000 1.057 60 N HN 0.430 nan 8.380 nan 0.000 0.408 61 R N -2.062 118.413 120.500 -0.042 0.000 1.821 61 R HA -0.057 4.283 4.340 0.000 0.000 0.188 61 R C -2.056 174.211 176.300 -0.056 0.000 0.777 61 R CA 1.098 57.176 56.100 -0.036 0.000 1.785 61 R CB -2.594 27.693 30.300 -0.023 0.000 1.001 61 R HN 0.532 nan 8.270 nan 0.000 0.594 62 P HA 0.151 nan 4.420 nan 0.000 0.226 62 P C 0.830 178.038 177.300 -0.154 0.000 1.758 62 P CA 0.143 63.198 63.100 -0.076 0.000 0.896 62 P CB -0.526 31.146 31.700 -0.048 0.000 1.784 63 L N -0.296 120.813 121.223 -0.189 0.000 2.675 63 L HA 0.082 4.422 4.340 0.000 0.000 0.238 63 L C 0.819 177.321 176.870 -0.613 0.000 1.155 63 L CA 0.320 54.936 54.840 -0.374 0.000 0.881 63 L CB -0.613 41.334 42.059 -0.186 0.000 1.008 63 L HN 0.040 nan 8.230 nan 0.000 0.443 64 K N -1.428 118.785 120.400 -0.313 0.000 1.135 64 K HA -0.262 4.058 4.320 0.000 0.000 0.764 64 K C 0.909 177.476 176.600 -0.055 0.000 1.864 64 K CA 0.668 56.853 56.287 -0.169 0.000 1.361 64 K CB -0.946 31.469 32.500 -0.142 0.000 2.469 64 K HN 0.310 nan 8.250 nan 0.000 0.418 65 G N 0.782 109.622 108.800 0.066 0.000 2.740 65 G HA2 -0.138 3.822 3.960 0.000 0.000 0.208 65 G HA3 -0.138 3.822 3.960 0.000 0.000 0.208 65 G C -0.118 174.933 174.900 0.251 0.000 1.148 65 G CA 0.826 46.002 45.100 0.127 0.000 0.795 65 G HN 0.673 nan 8.290 nan 0.000 0.526 66 H N 0.131 119.270 119.070 0.114 0.000 2.967 66 H HA -0.191 4.365 4.556 0.000 0.000 0.214 66 H C 0.769 176.174 175.328 0.128 0.000 0.684 66 H CA 0.157 56.254 56.048 0.081 0.000 1.492 66 H CB -0.129 29.632 29.762 -0.001 0.000 1.373 66 H HN 0.517 nan 8.280 nan 0.000 0.430 67 F N 1.719 121.713 119.950 0.074 0.000 2.663 67 F HA 0.432 4.959 4.527 0.000 0.000 0.299 67 F C 1.368 177.162 175.800 -0.010 0.000 1.143 67 F CA -0.206 57.810 58.000 0.027 0.000 1.387 67 F CB -0.606 38.399 39.000 0.007 0.000 1.019 67 F HN 0.674 nan 8.300 nan 0.000 0.523 68 A N 0.435 123.060 122.820 -0.326 0.000 5.065 68 A HA -0.546 3.774 4.320 0.000 0.000 0.353 68 A C 1.637 178.880 177.584 -0.567 0.000 1.666 68 A CA 3.536 55.324 52.037 -0.415 0.000 0.694 68 A CB -2.005 16.895 19.000 -0.165 0.000 1.495 68 A HN 0.681 nan 8.150 nan 0.000 0.410 69 K N -3.560 116.627 120.400 -0.354 0.000 10.669 69 K HA -0.293 4.027 4.320 0.000 0.000 0.523 69 K C 1.592 178.064 176.600 -0.213 0.000 0.380 69 K CA 4.444 60.570 56.287 -0.269 0.000 1.946 69 K CB -2.051 30.232 32.500 -0.362 0.000 0.755 69 K HN 2.108 nan 8.250 nan 0.000 1.190 70 A N -0.437 122.223 122.820 -0.266 0.000 2.030 70 A HA 0.407 4.727 4.320 0.000 0.000 0.215 70 A C 2.260 179.724 177.584 -0.200 0.000 1.164 70 A CA 1.844 53.766 52.037 -0.192 0.000 0.697 70 A CB -0.621 18.267 19.000 -0.187 0.000 0.827 70 A HN 1.479 nan 8.150 nan 0.000 0.457 71 G N -0.304 108.318 108.800 -0.296 0.000 4.475 71 G HA2 -0.451 3.509 3.960 0.000 0.000 0.240 71 G HA3 -0.451 3.509 3.960 0.000 0.000 0.240 71 G C 1.326 176.128 174.900 -0.163 0.000 1.662 71 G CA 1.507 46.456 45.100 -0.252 0.000 1.658 71 G HN 0.952 nan 8.290 nan 0.000 0.824 72 V N 2.438 122.295 119.914 -0.095 0.000 3.025 72 V HA -0.036 4.084 4.120 0.000 0.000 0.269 72 V C 1.095 177.175 176.094 -0.022 0.000 1.159 72 V CA 2.445 64.720 62.300 -0.042 0.000 1.171 72 V CB -1.495 30.298 31.823 -0.051 0.000 0.762 72 V HN 0.992 nan 8.190 nan 0.000 0.530 73 E N -0.143 120.010 120.200 -0.078 0.000 8.669 73 E HA -0.206 4.144 4.350 0.000 0.000 0.467 73 E C -2.460 174.130 176.600 -0.017 0.000 1.136 73 E CA 0.259 56.646 56.400 -0.021 0.000 1.973 73 E CB -0.069 29.784 29.700 0.255 0.000 1.007 73 E HN 0.367 nan 8.360 nan 0.000 0.345 74 P HA 0.048 nan 4.420 nan 0.000 0.284 74 P C 0.737 178.034 177.300 -0.005 0.000 1.253 74 P CA -0.308 62.778 63.100 -0.022 0.000 0.800 74 P CB 1.335 33.041 31.700 0.009 0.000 0.961 75 V N 2.910 122.801 119.914 -0.038 0.000 2.343 75 V HA -0.155 3.965 4.120 0.000 0.000 0.247 75 V C 1.662 177.760 176.094 0.006 0.000 1.051 75 V CA 1.588 63.876 62.300 -0.020 0.000 1.036 75 V CB -1.178 30.620 31.823 -0.042 0.000 0.654 75 V HN 0.559 nan 8.190 nan 0.000 0.451 76 R N 1.231 121.735 120.500 0.006 0.000 2.605 76 R HA 0.193 4.533 4.340 0.000 0.000 0.271 76 R C 0.169 176.523 176.300 0.091 0.000 1.418 76 R CA -0.013 56.130 56.100 0.073 0.000 1.102 76 R CB -0.890 29.504 30.300 0.157 0.000 1.131 76 R HN 0.470 nan 8.270 nan 0.000 0.554 77 I N 7.596 128.209 120.570 0.073 0.000 3.524 77 I HA -0.192 3.978 4.170 0.000 0.000 0.330 77 I C 0.451 176.623 176.117 0.092 0.000 1.130 77 I CA 0.354 61.700 61.300 0.076 0.000 2.562 77 I CB -1.278 36.758 38.000 0.060 0.000 1.782 77 I HN 0.564 nan 8.210 nan 0.000 1.224 78 L N 1.515 122.803 121.223 0.109 0.000 4.621 78 L HA -0.274 4.066 4.340 0.000 0.000 0.575 78 L C 0.617 177.550 176.870 0.104 0.000 1.088 78 L CA 0.423 55.332 54.840 0.116 0.000 0.473 78 L CB -0.138 41.989 42.059 0.113 0.000 0.425 78 L HN 0.429 nan 8.230 nan 0.000 1.149 79 R N 2.291 122.854 120.500 0.104 0.000 1.571 79 R HA 0.450 4.790 4.340 0.000 0.000 0.103 79 R C 0.890 177.255 176.300 0.108 0.000 1.422 79 R CA 0.586 56.742 56.100 0.094 0.000 1.875 79 R CB -0.087 30.260 30.300 0.078 0.000 1.159 79 R HN 0.872 nan 8.270 nan 0.000 0.637 80 E N -1.058 119.210 120.200 0.113 0.000 2.566 80 E HA 0.172 4.522 4.350 0.000 0.000 0.193 80 E C 0.039 176.732 176.600 0.156 0.000 0.945 80 E CA 0.335 56.818 56.400 0.138 0.000 1.449 80 E CB 0.890 30.686 29.700 0.160 0.000 1.654 80 E HN 0.253 nan 8.360 nan 0.000 0.844 81 I N -0.059 120.589 120.570 0.131 0.000 4.352 81 I HA -0.412 3.758 4.170 0.000 0.000 0.074 81 I C 0.473 176.664 176.117 0.124 0.000 0.580 81 I CA 1.975 63.348 61.300 0.121 0.000 1.060 81 I CB -1.599 36.526 38.000 0.207 0.000 0.947 81 I HN 0.448 nan 8.210 nan 0.000 0.174 82 R N 1.754 122.356 120.500 0.171 0.000 1.108 82 R HA -0.123 4.217 4.340 0.000 0.000 0.425 82 R C -0.044 176.352 176.300 0.160 0.000 1.347 82 R CA 1.060 57.262 56.100 0.171 0.000 1.080 82 R CB -1.045 29.340 30.300 0.142 0.000 3.248 82 R HN 0.578 nan 8.270 nan 0.000 0.507 83 D N 1.371 121.863 120.400 0.153 0.000 2.689 83 D HA -0.276 4.364 4.640 0.000 0.000 0.237 83 D C -0.363 176.064 176.300 0.211 0.000 1.148 83 D CA 2.041 56.123 54.000 0.136 0.000 0.656 83 D CB -0.962 39.901 40.800 0.105 0.000 1.050 83 D HN 0.335 nan 8.370 nan 0.000 0.426 84 F N 0.306 120.261 119.950 0.008 0.000 2.588 84 F HA 0.490 5.017 4.527 0.000 0.000 0.314 84 F C -0.340 175.451 175.800 -0.014 0.000 1.069 84 F CA -0.954 57.045 58.000 -0.002 0.000 0.931 84 F CB 1.974 40.976 39.000 0.003 0.000 1.260 84 F HN -0.180 nan 8.300 nan 0.000 0.465 85 N N 4.748 123.178 118.700 -0.450 0.000 3.506 85 N HA 0.119 4.859 4.740 0.000 0.000 0.174 85 N C -2.958 172.273 175.510 -0.465 0.000 1.488 85 N CA -0.609 52.182 53.050 -0.431 0.000 0.834 85 N CB 0.927 39.311 38.487 -0.171 0.000 1.677 85 N HN 0.464 nan 8.380 nan 0.000 0.654 86 P HA 0.233 nan 4.420 nan 0.000 0.323 86 P C -0.421 176.741 177.300 -0.231 0.000 1.309 86 P CA -0.108 62.749 63.100 -0.406 0.000 0.739 86 P CB 0.482 31.903 31.700 -0.465 0.000 1.454 87 E N -0.423 119.691 120.200 -0.143 0.000 1.842 87 E HA 0.264 4.614 4.350 0.000 0.000 0.278 87 E C 0.702 177.254 176.600 -0.080 0.000 1.171 87 E CA -0.603 55.743 56.400 -0.091 0.000 1.127 87 E CB -1.270 28.398 29.700 -0.054 0.000 1.100 87 E HN 0.524 nan 8.360 nan 0.000 0.456 88 G N 3.131 111.870 108.800 -0.101 0.000 2.379 88 G HA2 -0.169 3.791 3.960 0.000 0.000 0.289 88 G HA3 -0.169 3.791 3.960 0.000 0.000 0.289 88 G C -0.262 174.658 174.900 0.034 0.000 0.604 88 G CA 0.486 45.553 45.100 -0.055 0.000 2.090 88 G HN 0.657 nan 8.290 nan 0.000 0.522 89 D N 0.044 120.466 120.400 0.038 0.000 3.449 89 D HA 0.260 4.900 4.640 0.000 0.000 0.262 89 D C -0.009 176.311 176.300 0.033 0.000 1.343 89 D CA 0.144 54.188 54.000 0.074 0.000 0.787 89 D CB -0.352 40.480 40.800 0.054 0.000 1.412 89 D HN 0.259 nan 8.370 nan 0.000 0.652 90 T N -0.901 113.672 114.554 0.031 0.000 0.542 90 T HA -0.119 4.231 4.350 0.000 0.000 0.774 90 T C -0.636 174.077 174.700 0.022 0.000 0.992 90 T CA 0.153 62.266 62.100 0.021 0.000 4.076 90 T CB -0.413 68.461 68.868 0.010 0.000 2.303 90 T HN 0.320 nan 8.240 nan 0.000 0.398 91 V N 5.207 125.147 119.914 0.043 0.000 2.357 91 V HA 0.689 4.809 4.120 0.000 0.000 0.284 91 V C 1.302 177.426 176.094 0.050 0.000 1.018 91 V CA 0.699 63.032 62.300 0.054 0.000 0.841 91 V CB 1.297 33.192 31.823 0.120 0.000 0.991 91 V HN 1.335 nan 8.190 nan 0.000 0.437 92 T N 4.732 119.304 114.554 0.029 0.000 4.339 92 T HA 0.041 4.391 4.350 0.000 0.000 0.431 92 T C 1.013 175.729 174.700 0.027 0.000 1.117 92 T CA 1.146 63.262 62.100 0.028 0.000 1.020 92 T CB 0.304 69.181 68.868 0.015 0.000 1.522 92 T HN 0.436 nan 8.240 nan 0.000 0.494 93 V N 0.470 120.401 119.914 0.027 0.000 3.359 93 V HA 0.182 4.302 4.120 0.000 0.000 0.245 93 V C 2.187 178.297 176.094 0.027 0.000 1.247 93 V CA 0.385 62.714 62.300 0.048 0.000 1.145 93 V CB -0.319 31.549 31.823 0.074 0.000 0.906 93 V HN 0.809 nan 8.190 nan 0.000 0.464 94 E N 0.580 120.786 120.200 0.011 0.000 2.499 94 E HA -0.140 4.210 4.350 0.000 0.000 0.207 94 E C 1.431 177.993 176.600 -0.063 0.000 1.175 94 E CA 0.359 56.761 56.400 0.003 0.000 0.932 94 E CB -0.116 29.589 29.700 0.008 0.000 0.906 94 E HN 0.510 nan 8.360 nan 0.000 0.556 95 I N -0.086 120.366 120.570 -0.196 0.000 2.830 95 I HA -0.126 4.044 4.170 0.000 0.000 0.263 95 I C 0.251 176.066 176.117 -0.503 0.000 1.230 95 I CA 0.828 61.887 61.300 -0.401 0.000 1.480 95 I CB 0.012 37.603 38.000 -0.682 0.000 1.095 95 I HN -0.020 nan 8.210 nan 0.000 0.455 96 F N 0.919 120.865 119.950 -0.006 0.000 2.467 96 F HA 0.495 5.022 4.527 0.000 0.000 0.336 96 F C 0.436 176.232 175.800 -0.008 0.000 1.123 96 F CA -1.219 56.771 58.000 -0.016 0.000 0.964 96 F CB 0.902 39.884 39.000 -0.030 0.000 1.136 96 F HN -0.276 nan 8.300 nan 0.000 0.447 97 K N 3.752 124.263 120.400 0.185 0.000 2.138 97 K HA 0.479 4.799 4.320 0.000 0.000 0.263 97 K C -2.601 174.049 176.600 0.083 0.000 0.965 97 K CA -1.918 54.430 56.287 0.102 0.000 0.868 97 K CB 1.243 33.783 32.500 0.066 0.000 1.083 97 K HN 0.224 nan 8.250 nan 0.000 0.443 98 P HA -0.145 nan 4.420 nan 0.000 0.266 98 P C 0.497 177.811 177.300 0.022 0.000 1.180 98 P CA 1.160 64.278 63.100 0.030 0.000 0.765 98 P CB 0.316 32.030 31.700 0.024 0.000 0.806 99 G N 0.674 109.477 108.800 0.006 0.000 2.148 99 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 99 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 99 G C -0.088 174.813 174.900 0.001 0.000 0.981 99 G CA -0.200 44.900 45.100 0.001 0.000 0.670 99 G HN 0.574 nan 8.290 nan 0.000 0.528 100 E N 0.121 120.323 120.200 0.002 0.000 2.204 100 E HA 0.514 4.864 4.350 0.000 0.000 0.276 100 E C 0.340 176.915 176.600 -0.041 0.000 0.974 100 E CA -0.984 55.420 56.400 0.006 0.000 0.815 100 E CB 0.928 30.664 29.700 0.061 0.000 1.119 100 E HN 0.057 nan 8.360 nan 0.000 0.393 101 R N 1.319 121.797 120.500 -0.037 0.000 2.410 101 R HA 0.397 4.737 4.340 0.000 0.000 0.288 101 R C -0.256 175.988 176.300 -0.093 0.000 1.051 101 R CA -0.396 55.666 56.100 -0.064 0.000 1.021 101 R CB 1.084 31.360 30.300 -0.039 0.000 1.032 101 R HN 0.444 nan 8.270 nan 0.000 0.481 102 V N -1.314 118.515 119.914 -0.141 0.000 3.159 102 V HA 0.573 4.693 4.120 0.000 0.000 0.308 102 V C -0.830 175.184 176.094 -0.134 0.000 1.190 102 V CA -1.176 61.017 62.300 -0.178 0.000 1.037 102 V CB 2.736 34.329 31.823 -0.384 0.000 1.060 102 V HN 0.493 nan 8.190 nan 0.000 0.437 103 D N 0.834 121.168 120.400 -0.110 0.000 2.268 103 D HA 0.769 5.409 4.640 0.000 0.000 0.249 103 D C -0.753 175.488 176.300 -0.098 0.000 1.008 103 D CA -0.300 53.652 54.000 -0.081 0.000 0.939 103 D CB 2.085 42.855 40.800 -0.051 0.000 1.170 103 D HN 0.610 nan 8.370 nan 0.000 0.468 104 V N 1.301 121.167 119.914 -0.080 0.000 2.568 104 V HA 0.189 4.309 4.120 0.000 0.000 0.276 104 V C -0.026 176.033 176.094 -0.059 0.000 1.002 104 V CA -0.733 61.517 62.300 -0.083 0.000 0.879 104 V CB 1.488 33.252 31.823 -0.099 0.000 1.040 104 V HN 0.498 nan 8.190 nan 0.000 0.457 105 T N 2.996 117.522 114.554 -0.048 0.000 2.898 105 T HA 0.681 5.031 4.350 0.000 0.000 0.301 105 T C 0.530 175.207 174.700 -0.038 0.000 1.049 105 T CA 0.434 62.513 62.100 -0.034 0.000 1.095 105 T CB 1.440 70.295 68.868 -0.022 0.000 0.976 105 T HN 1.105 nan 8.240 nan 0.000 0.539 106 G N 0.212 108.993 108.800 -0.032 0.000 2.547 106 G HA2 0.464 4.424 3.960 0.000 0.000 0.291 106 G HA3 0.464 4.424 3.960 0.000 0.000 0.291 106 G C -1.132 173.749 174.900 -0.031 0.000 1.471 106 G CA -0.687 44.393 45.100 -0.033 0.000 0.798 106 G HN 0.582 nan 8.290 nan 0.000 0.504 107 T N 1.643 116.178 114.554 -0.032 0.000 2.738 107 T HA 0.519 4.869 4.350 0.000 0.000 0.298 107 T C 1.053 175.718 174.700 -0.059 0.000 0.962 107 T CA 0.187 62.264 62.100 -0.039 0.000 0.972 107 T CB 0.212 69.062 68.868 -0.030 0.000 0.928 107 T HN 1.126 nan 8.240 nan 0.000 0.474 108 S N 4.303 119.958 115.700 -0.075 0.000 2.559 108 S HA 0.120 4.590 4.470 0.000 0.000 0.282 108 S C 0.085 174.604 174.600 -0.135 0.000 1.336 108 S CA -0.412 57.722 58.200 -0.110 0.000 1.037 108 S CB 0.191 63.307 63.200 -0.139 0.000 0.853 108 S HN 0.589 nan 8.310 nan 0.000 0.523 109 K N 1.786 122.094 120.400 -0.152 0.000 2.363 109 K HA 0.219 4.539 4.320 0.000 0.000 0.289 109 K C 0.808 177.277 176.600 -0.218 0.000 1.063 109 K CA 0.253 56.448 56.287 -0.154 0.000 0.967 109 K CB 0.072 32.495 32.500 -0.130 0.000 0.987 109 K HN 0.783 nan 8.250 nan 0.000 0.473 110 G N 3.224 111.911 108.800 -0.187 0.000 2.369 110 G HA2 -0.119 3.841 3.960 0.000 0.000 0.287 110 G HA3 -0.119 3.841 3.960 0.000 0.000 0.287 110 G C 0.512 175.281 174.900 -0.217 0.000 1.009 110 G CA -0.215 44.755 45.100 -0.217 0.000 1.393 110 G HN 0.674 nan 8.290 nan 0.000 0.432 111 R N 1.896 122.224 120.500 -0.288 0.000 2.339 111 R HA 0.171 4.511 4.340 0.000 0.000 0.199 111 R C 1.944 178.174 176.300 -0.118 0.000 1.018 111 R CA 0.652 56.630 56.100 -0.203 0.000 1.036 111 R CB -0.051 30.093 30.300 -0.259 0.000 0.899 111 R HN 0.865 nan 8.270 nan 0.000 0.473 112 G N 1.130 109.825 108.800 -0.174 0.000 2.539 112 G HA2 -0.359 3.601 3.960 0.000 0.000 0.256 112 G HA3 -0.359 3.601 3.960 0.000 0.000 0.256 112 G C -0.421 174.477 174.900 -0.004 0.000 1.233 112 G CA -0.172 44.822 45.100 -0.176 0.000 0.936 112 G HN 0.308 nan 8.290 nan 0.000 0.571 113 F N 3.239 123.231 119.950 0.069 0.000 2.652 113 F HA 0.578 5.105 4.527 0.000 0.000 0.352 113 F C 1.116 176.969 175.800 0.087 0.000 1.259 113 F CA 0.483 58.621 58.000 0.231 0.000 1.249 113 F CB -0.406 38.721 39.000 0.212 0.000 1.628 113 F HN 0.805 nan 8.300 nan 0.000 0.654 114 A N 3.201 126.039 122.820 0.029 0.000 2.322 114 A HA 0.637 4.957 4.320 0.000 0.000 0.269 114 A C 0.570 178.104 177.584 -0.084 0.000 1.094 114 A CA -0.014 52.033 52.037 0.018 0.000 0.807 114 A CB 0.212 19.252 19.000 0.066 0.000 1.047 114 A HN 0.724 nan 8.150 nan 0.000 0.487 115 G N -0.365 108.414 108.800 -0.035 0.000 2.476 115 G HA2 0.469 4.429 3.960 0.000 0.000 0.286 115 G HA3 0.469 4.429 3.960 0.000 0.000 0.286 115 G C 0.102 174.915 174.900 -0.144 0.000 1.177 115 G CA -0.312 44.745 45.100 -0.071 0.000 0.870 115 G HN 1.013 nan 8.290 nan 0.000 0.528 116 V N 3.236 123.038 119.914 -0.186 0.000 3.178 116 V HA 0.262 4.382 4.120 0.000 0.000 0.306 116 V C 1.014 177.016 176.094 -0.152 0.000 1.107 116 V CA 0.933 63.063 62.300 -0.284 0.000 1.195 116 V CB 0.816 32.313 31.823 -0.543 0.000 0.993 116 V HN 1.267 nan 8.190 nan 0.000 0.493 117 M N 4.628 124.182 119.600 -0.077 0.000 3.165 117 M HA -0.155 4.325 4.480 0.000 0.000 0.177 117 M C 0.034 176.339 176.300 0.008 0.000 1.252 117 M CA 1.573 56.922 55.300 0.082 0.000 0.804 117 M CB -0.971 31.704 32.600 0.124 0.000 1.290 117 M HN 0.981 nan 8.290 nan 0.000 0.698 118 K N 0.041 120.412 120.400 -0.048 0.000 2.390 118 K HA 0.004 4.324 4.320 0.000 0.000 0.207 118 K C 0.826 177.244 176.600 -0.304 0.000 2.732 118 K CA 0.526 56.769 56.287 -0.073 0.000 1.329 118 K CB -0.771 31.707 32.500 -0.036 0.000 2.972 118 K HN 0.542 nan 8.250 nan 0.000 0.314 119 R N 0.022 120.223 120.500 -0.498 0.000 2.096 119 R HA -0.026 4.314 4.340 0.000 0.000 0.235 119 R C 0.999 176.639 176.300 -1.101 0.000 1.127 119 R CA 2.143 57.563 56.100 -1.133 0.000 0.968 119 R CB -0.107 29.605 30.300 -0.979 0.000 0.861 119 R HN 0.428 nan 8.270 nan 0.000 0.440 120 W N -0.874 120.219 121.300 -0.345 0.000 2.304 120 W HA 0.211 4.871 4.660 -0.000 0.000 0.326 120 W C -0.040 176.517 176.519 0.063 0.000 0.920 120 W CA -0.471 56.775 57.345 -0.164 0.000 1.518 120 W CB 0.248 29.581 29.460 -0.211 0.000 1.112 120 W HN 0.169 nan 8.180 nan 0.000 0.528 121 N N -0.776 118.049 118.700 0.209 0.000 2.800 121 N HA -0.250 4.490 4.740 0.000 0.000 0.250 121 N C -0.085 175.615 175.510 0.317 0.000 1.078 121 N CA 0.730 53.907 53.050 0.211 0.000 0.804 121 N CB -1.925 36.662 38.487 0.167 0.000 1.135 121 N HN -0.031 nan 8.380 nan 0.000 0.565 122 F N 0.516 120.520 119.950 0.089 0.000 2.633 122 F HA 0.131 4.658 4.527 0.000 0.000 0.338 122 F C 1.982 177.814 175.800 0.054 0.000 1.206 122 F CA 0.365 58.404 58.000 0.065 0.000 1.378 122 F CB 0.085 39.128 39.000 0.072 0.000 1.116 122 F HN 0.142 nan 8.300 nan 0.000 0.615 123 A N 1.396 124.324 122.820 0.180 0.000 2.030 123 A HA 0.403 4.723 4.320 0.000 0.000 0.215 123 A C 1.462 179.133 177.584 0.145 0.000 1.164 123 A CA 0.889 52.993 52.037 0.113 0.000 0.697 123 A CB -1.170 17.852 19.000 0.037 0.000 0.827 123 A HN 1.430 nan 8.150 nan 0.000 0.457 124 G N -1.694 107.226 108.800 0.200 0.000 2.601 124 G HA2 0.194 4.154 3.960 0.000 0.000 0.252 124 G HA3 0.194 4.154 3.960 0.000 0.000 0.252 124 G C 0.508 175.499 174.900 0.153 0.000 1.294 124 G CA -0.116 45.102 45.100 0.197 0.000 0.912 124 G HN 1.464 nan 8.290 nan 0.000 0.574 125 G N -0.733 108.160 108.800 0.156 0.000 2.753 125 G HA2 0.800 4.760 3.960 0.000 0.000 0.285 125 G HA3 0.800 4.760 3.960 0.000 0.000 0.285 125 G C -2.779 172.210 174.900 0.148 0.000 1.344 125 G CA -0.461 44.720 45.100 0.135 0.000 1.050 125 G HN 0.727 nan 8.290 nan 0.000 0.532 126 P HA 0.316 nan 4.420 nan 0.000 0.282 126 P C -0.606 176.799 177.300 0.176 0.000 1.249 126 P CA -0.411 62.781 63.100 0.153 0.000 0.806 126 P CB 1.288 33.089 31.700 0.168 0.000 0.984 127 D N -0.768 119.675 120.400 0.072 0.000 2.328 127 D HA 0.089 4.729 4.640 0.000 0.000 0.226 127 D C 0.727 176.970 176.300 -0.095 0.000 1.066 127 D CA 0.776 54.737 54.000 -0.064 0.000 0.861 127 D CB 0.222 40.969 40.800 -0.088 0.000 0.912 127 D HN 0.196 nan 8.370 nan 0.000 0.521 128 S N -2.035 113.656 115.700 -0.015 0.000 3.341 128 S HA 0.265 4.735 4.470 0.000 0.000 0.326 128 S C 0.143 174.730 174.600 -0.022 0.000 1.178 128 S CA -0.519 57.611 58.200 -0.117 0.000 1.002 128 S CB 0.411 63.407 63.200 -0.340 0.000 1.385 128 S HN 0.127 nan 8.310 nan 0.000 0.710 129 H N -0.171 118.926 119.070 0.045 0.000 1.452 129 H HA -0.274 4.282 4.556 0.000 0.000 0.090 129 H C 1.654 177.015 175.328 0.055 0.000 1.060 129 H CA 2.026 58.099 56.048 0.042 0.000 1.901 129 H CB -1.876 27.906 29.762 0.034 0.000 2.257 129 H HN 0.908 nan 8.280 nan 0.000 0.961 130 G N 1.188 110.125 108.800 0.230 0.000 2.896 130 G HA2 -0.032 3.928 3.960 0.000 0.000 0.225 130 G HA3 -0.032 3.928 3.960 0.000 0.000 0.225 130 G C 0.993 175.968 174.900 0.125 0.000 1.265 130 G CA 3.642 48.823 45.100 0.135 0.000 0.778 130 G HN 1.795 nan 8.290 nan 0.000 0.714 131 A N -3.499 119.410 122.820 0.149 0.000 3.573 131 A HA -0.016 4.304 4.320 0.000 0.000 0.200 131 A C 0.594 178.216 177.584 0.064 0.000 1.303 131 A CA 0.850 52.996 52.037 0.183 0.000 1.173 131 A CB -1.501 17.593 19.000 0.157 0.000 0.814 131 A HN 1.656 nan 8.150 nan 0.000 0.391 132 H N 2.004 121.032 119.070 -0.070 0.000 2.891 132 H HA -0.137 4.419 4.556 0.000 0.000 0.242 132 H C 0.512 175.628 175.328 -0.354 0.000 0.730 132 H CA 1.292 57.245 56.048 -0.158 0.000 1.475 132 H CB 0.006 29.707 29.762 -0.102 0.000 1.250 132 H HN 0.639 nan 8.280 nan 0.000 0.491 133 K N 3.433 123.474 120.400 -0.598 0.000 3.452 133 K HA -0.194 4.126 4.320 0.000 0.000 0.257 133 K C 1.219 177.457 176.600 -0.604 0.000 0.798 133 K CA 1.013 56.943 56.287 -0.595 0.000 0.569 133 K CB -0.491 31.700 32.500 -0.517 0.000 1.612 133 K HN 0.408 nan 8.250 nan 0.000 0.468 134 I N -3.620 116.591 120.570 -0.599 0.000 3.813 134 I HA 0.098 4.268 4.170 0.000 0.000 0.323 134 I C 0.607 176.670 176.117 -0.090 0.000 1.536 134 I CA -0.074 60.974 61.300 -0.420 0.000 1.083 134 I CB -0.415 37.411 38.000 -0.289 0.000 1.265 134 I HN 0.083 nan 8.210 nan 0.000 0.507 135 H N 2.412 121.503 119.070 0.035 0.000 2.538 135 H HA 0.013 4.569 4.556 0.000 0.000 0.294 135 H C 0.858 176.252 175.328 0.111 0.000 1.083 135 H CA 1.131 57.220 56.048 0.067 0.000 1.233 135 H CB 0.046 29.836 29.762 0.046 0.000 1.360 135 H HN 0.560 nan 8.280 nan 0.000 0.571 136 R N -0.632 120.027 120.500 0.265 0.000 2.519 136 R HA 0.133 4.473 4.340 0.000 0.000 0.375 136 R C 0.024 176.473 176.300 0.248 0.000 0.926 136 R CA -0.152 56.087 56.100 0.232 0.000 1.166 136 R CB 0.988 31.398 30.300 0.184 0.000 1.626 136 R HN 0.352 nan 8.270 nan 0.000 0.529 137 H N 1.377 120.498 119.070 0.086 0.000 2.581 137 H HA 0.093 4.649 4.556 0.000 0.000 0.369 137 H C -1.339 174.081 175.328 0.153 0.000 1.351 137 H CA -1.470 54.633 56.048 0.092 0.000 1.434 137 H CB 1.211 31.009 29.762 0.060 0.000 1.558 137 H HN -0.085 nan 8.280 nan 0.000 0.608 138 P HA 0.069 nan 4.420 nan 0.000 0.222 138 P C 0.703 178.161 177.300 0.263 0.000 1.157 138 P CA 1.208 64.518 63.100 0.350 0.000 0.816 138 P CB 1.102 32.963 31.700 0.268 0.000 0.813 139 G N 0.224 109.152 108.800 0.213 0.000 2.568 139 G HA2 -0.210 3.750 3.960 0.000 0.000 0.222 139 G HA3 -0.210 3.750 3.960 0.000 0.000 0.222 139 G C -0.242 174.728 174.900 0.116 0.000 1.321 139 G CA -0.124 45.060 45.100 0.139 0.000 0.893 139 G HN 0.423 nan 8.290 nan 0.000 0.569 140 S N -0.467 115.278 115.700 0.076 0.000 2.559 140 S HA 0.332 4.802 4.470 0.000 0.000 0.282 140 S C 1.595 176.243 174.600 0.081 0.000 1.336 140 S CA 1.039 59.278 58.200 0.065 0.000 1.037 140 S CB -0.088 63.137 63.200 0.042 0.000 0.853 140 S HN 1.783 nan 8.310 nan 0.000 0.523 141 I N 0.542 121.161 120.570 0.082 0.000 4.541 141 I HA 0.573 4.743 4.170 0.000 0.000 0.337 141 I C 0.467 176.650 176.117 0.110 0.000 1.338 141 I CA -0.394 60.966 61.300 0.101 0.000 1.244 141 I CB 0.125 38.181 38.000 0.094 0.000 1.417 141 I HN 0.643 nan 8.210 nan 0.000 0.501 142 G N 0.809 109.660 108.800 0.086 0.000 2.772 142 G HA2 0.428 4.388 3.960 0.000 0.000 0.284 142 G HA3 0.428 4.388 3.960 0.000 0.000 0.284 142 G C -1.210 173.729 174.900 0.065 0.000 1.217 142 G CA -0.231 44.911 45.100 0.070 0.000 0.831 142 G HN 0.210 nan 8.290 nan 0.000 0.523 143 N N -1.583 117.132 118.700 0.024 0.000 2.599 143 N HA 0.481 5.221 4.740 0.000 0.000 0.147 143 N C 0.620 176.133 175.510 0.005 0.000 1.447 143 N CA -0.677 52.388 53.050 0.025 0.000 1.107 143 N CB 0.841 39.346 38.487 0.030 0.000 1.169 143 N HN 0.212 nan 8.380 nan 0.000 0.388 144 R N 0.382 120.878 120.500 -0.006 0.000 3.057 144 R HA 0.336 4.676 4.340 0.000 0.000 0.108 144 R C 0.251 176.539 176.300 -0.019 0.000 0.620 144 R CA -0.473 55.622 56.100 -0.009 0.000 0.400 144 R CB -0.205 30.093 30.300 -0.003 0.000 0.615 144 R HN 0.002 nan 8.270 nan 0.000 0.330 145 K N 1.159 121.550 120.400 -0.015 0.000 2.360 145 K HA -0.058 4.262 4.320 0.000 0.000 0.201 145 K C 0.028 176.613 176.600 -0.025 0.000 1.046 145 K CA 1.459 57.735 56.287 -0.018 0.000 0.940 145 K CB -0.058 32.434 32.500 -0.013 0.000 0.748 145 K HN 0.528 nan 8.250 nan 0.000 0.465 146 T N -2.260 112.280 114.554 -0.024 0.000 3.011 146 T HA 0.230 4.580 4.350 0.000 0.000 0.303 146 T C -1.823 172.859 174.700 -0.030 0.000 0.997 146 T CA -1.557 60.526 62.100 -0.028 0.000 1.007 146 T CB 2.059 70.918 68.868 -0.014 0.000 1.017 146 T HN -0.194 nan 8.240 nan 0.000 0.443 147 P HA 0.037 nan 4.420 nan 0.000 0.215 147 P C 1.272 178.518 177.300 -0.089 0.000 1.157 147 P CA 1.995 65.038 63.100 -0.096 0.000 0.868 147 P CB -0.433 31.150 31.700 -0.196 0.000 0.788 148 G N 0.571 109.312 108.800 -0.098 0.000 2.134 148 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 148 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 148 G C 0.221 175.069 174.900 -0.087 0.000 0.993 148 G CA 0.221 45.277 45.100 -0.073 0.000 0.669 148 G HN 0.760 nan 8.290 nan 0.000 0.519 149 R N -2.233 118.185 120.500 -0.137 0.000 3.142 149 R HA 0.829 5.169 4.340 0.000 0.000 0.260 149 R C -1.394 174.779 176.300 -0.211 0.000 1.129 149 R CA -0.734 55.283 56.100 -0.139 0.000 0.976 149 R CB 1.076 31.298 30.300 -0.130 0.000 1.396 149 R HN 0.392 nan 8.270 nan 0.000 0.434 150 V N 1.169 120.968 119.914 -0.193 0.000 2.588 150 V HA 0.348 4.468 4.120 0.000 0.000 0.304 150 V C -1.060 174.915 176.094 -0.198 0.000 1.042 150 V CA -0.927 61.251 62.300 -0.203 0.000 0.877 150 V CB 1.434 33.221 31.823 -0.058 0.000 0.996 150 V HN 0.531 nan 8.190 nan 0.000 0.425 151 Y N 2.436 122.726 120.300 -0.017 0.000 2.881 151 Y HA -0.039 4.511 4.550 0.000 0.000 0.335 151 Y C 1.050 176.936 175.900 -0.023 0.000 1.263 151 Y CA 0.125 58.211 58.100 -0.024 0.000 1.572 151 Y CB 0.080 38.519 38.460 -0.035 0.000 1.237 151 Y HN 0.516 nan 8.280 nan 0.000 0.568 152 K N 3.019 123.481 120.400 0.105 0.000 1.985 152 K HA 0.227 4.547 4.320 0.000 0.000 0.234 152 K C 0.759 177.396 176.600 0.061 0.000 1.140 152 K CA 0.900 57.223 56.287 0.060 0.000 1.141 152 K CB -0.823 31.703 32.500 0.043 0.000 1.165 152 K HN 0.894 nan 8.250 nan 0.000 0.301 153 G N 1.976 110.807 108.800 0.051 0.000 2.559 153 G HA2 -0.199 3.761 3.960 0.000 0.000 0.202 153 G HA3 -0.199 3.761 3.960 0.000 0.000 0.202 153 G C -0.319 174.562 174.900 -0.031 0.000 0.992 153 G CA -0.484 44.627 45.100 0.018 0.000 0.764 153 G HN 0.453 nan 8.290 nan 0.000 0.525 154 K N 1.977 122.383 120.400 0.010 0.000 2.569 154 K HA 0.176 4.496 4.320 0.000 0.000 0.280 154 K C 0.637 177.150 176.600 -0.144 0.000 0.984 154 K CA 0.541 56.810 56.287 -0.030 0.000 1.064 154 K CB 0.213 32.755 32.500 0.070 0.000 0.866 154 K HN 0.302 nan 8.250 nan 0.000 0.492 155 K N 4.954 125.148 120.400 -0.343 0.000 2.383 155 K HA 0.100 4.420 4.320 0.000 0.000 0.286 155 K C 0.031 176.426 176.600 -0.343 0.000 1.051 155 K CA 0.435 56.251 56.287 -0.785 0.000 0.974 155 K CB 0.491 32.070 32.500 -1.534 0.000 0.968 155 K HN 0.489 nan 8.250 nan 0.000 0.475 156 M N 0.985 120.591 119.600 0.010 0.000 2.907 156 M HA 0.442 4.922 4.480 0.000 0.000 0.282 156 M C -0.487 175.862 176.300 0.082 0.000 1.259 156 M CA -1.119 54.191 55.300 0.017 0.000 0.753 156 M CB 1.628 34.237 32.600 0.015 0.000 1.744 156 M HN 0.591 nan 8.290 nan 0.000 0.434 157 A N 0.106 122.882 122.820 -0.075 0.000 2.332 157 A HA 0.813 5.133 4.320 0.000 0.000 0.258 157 A C 0.205 177.583 177.584 -0.345 0.000 1.087 157 A CA 0.499 52.418 52.037 -0.198 0.000 0.802 157 A CB 0.086 18.995 19.000 -0.152 0.000 1.042 157 A HN 0.973 nan 8.150 nan 0.000 0.489 158 G N -0.716 107.710 108.800 -0.622 0.000 2.323 158 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 158 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 158 G C -1.112 173.441 174.900 -0.578 0.000 1.278 158 G CA -0.877 43.743 45.100 -0.799 0.000 0.860 158 G HN 0.921 nan 8.290 nan 0.000 0.504 159 H N -0.503 118.329 119.070 -0.397 0.000 2.683 159 H HA 0.441 4.997 4.556 0.000 0.000 0.339 159 H C -1.129 174.150 175.328 -0.082 0.000 1.081 159 H CA 0.175 56.125 56.048 -0.163 0.000 1.432 159 H CB 1.142 30.878 29.762 -0.043 0.000 1.462 159 H HN 0.498 nan 8.280 nan 0.000 0.557 160 Y N 2.633 122.851 120.300 -0.135 0.000 2.396 160 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 160 Y C -0.043 175.758 175.900 -0.165 0.000 1.034 160 Y CA 0.150 58.129 58.100 -0.202 0.000 1.057 160 Y CB 1.189 39.478 38.460 -0.286 0.000 1.220 160 Y HN 0.987 nan 8.280 nan 0.000 0.440 161 G N 2.686 111.249 108.800 -0.395 0.000 2.526 161 G HA2 0.289 4.249 3.960 0.000 0.000 0.250 161 G HA3 0.289 4.249 3.960 0.000 0.000 0.250 161 G C 0.207 174.972 174.900 -0.225 0.000 1.289 161 G CA -0.179 44.639 45.100 -0.471 0.000 0.947 161 G HN 2.036 nan 8.290 nan 0.000 0.517 162 A N -0.850 121.853 122.820 -0.196 0.000 2.748 162 A HA 0.097 4.417 4.320 0.000 0.000 0.297 162 A C 0.677 178.212 177.584 -0.081 0.000 1.508 162 A CA 3.446 55.409 52.037 -0.124 0.000 0.799 162 A CB -1.961 16.964 19.000 -0.125 0.000 1.011 162 A HN 2.259 nan 8.150 nan 0.000 0.500 163 E N -1.278 118.875 120.200 -0.078 0.000 2.359 163 E HA 0.646 4.996 4.350 0.000 0.000 0.266 163 E C -0.008 176.573 176.600 -0.032 0.000 0.920 163 E CA -1.367 55.009 56.400 -0.039 0.000 0.788 163 E CB 0.995 30.681 29.700 -0.023 0.000 1.279 163 E HN 0.434 nan 8.360 nan 0.000 0.438 164 R N 1.285 121.777 120.500 -0.014 0.000 2.449 164 R HA 0.219 4.559 4.340 0.000 0.000 0.296 164 R C -1.145 175.149 176.300 -0.011 0.000 1.047 164 R CA -0.023 56.070 56.100 -0.011 0.000 1.018 164 R CB 0.300 30.599 30.300 -0.001 0.000 0.962 164 R HN 0.402 nan 8.270 nan 0.000 0.428 165 V N 3.535 123.439 119.914 -0.017 0.000 2.686 165 V HA 0.296 4.416 4.120 0.000 0.000 0.306 165 V C -0.490 175.593 176.094 -0.018 0.000 1.065 165 V CA -0.891 61.400 62.300 -0.015 0.000 0.894 165 V CB 2.277 34.087 31.823 -0.023 0.000 1.004 165 V HN 0.789 nan 8.190 nan 0.000 0.424 166 T N 3.690 118.236 114.554 -0.013 0.000 2.770 166 T HA 0.553 4.903 4.350 0.000 0.000 0.283 166 T C -0.263 174.425 174.700 -0.021 0.000 0.988 166 T CA -0.221 61.868 62.100 -0.019 0.000 0.957 166 T CB 1.783 70.643 68.868 -0.013 0.000 0.930 166 T HN 0.470 nan 8.240 nan 0.000 0.443 167 V N 4.508 124.403 119.914 -0.032 0.000 3.134 167 V HA 0.677 4.797 4.120 0.000 0.000 0.313 167 V C -0.349 175.723 176.094 -0.037 0.000 1.069 167 V CA -0.559 61.721 62.300 -0.033 0.000 1.048 167 V CB 1.606 33.404 31.823 -0.042 0.000 1.119 167 V HN 0.853 nan 8.190 nan 0.000 0.461 168 M N 1.855 121.434 119.600 -0.035 0.000 2.664 168 M HA 0.396 4.876 4.480 0.000 0.000 0.279 168 M C 0.201 176.476 176.300 -0.041 0.000 1.275 168 M CA -0.772 54.505 55.300 -0.037 0.000 0.829 168 M CB 1.625 34.211 32.600 -0.025 0.000 1.727 168 M HN 0.665 nan 8.290 nan 0.000 0.459 169 N N 1.092 119.766 118.700 -0.043 0.000 2.696 169 N HA -0.194 4.546 4.740 0.000 0.000 0.254 169 N C -1.395 174.084 175.510 -0.052 0.000 0.988 169 N CA 0.204 53.229 53.050 -0.043 0.000 0.775 169 N CB -0.720 37.750 38.487 -0.028 0.000 0.933 169 N HN 0.391 nan 8.380 nan 0.000 0.539 170 L N 0.921 122.101 121.223 -0.071 0.000 2.371 170 L HA 0.266 4.606 4.340 0.000 0.000 0.272 170 L C 0.727 177.541 176.870 -0.094 0.000 1.124 170 L CA -0.181 54.612 54.840 -0.078 0.000 0.816 170 L CB 0.902 42.905 42.059 -0.092 0.000 1.129 170 L HN 0.284 nan 8.230 nan 0.000 0.448 171 E N 3.058 123.211 120.200 -0.079 0.000 2.242 171 E HA 0.441 4.791 4.350 0.000 0.000 0.275 171 E C -1.325 175.218 176.600 -0.095 0.000 1.002 171 E CA -0.939 55.413 56.400 -0.079 0.000 0.841 171 E CB 1.497 31.167 29.700 -0.051 0.000 1.109 171 E HN 0.305 nan 8.360 nan 0.000 0.394 172 V N 4.832 124.686 119.914 -0.101 0.000 2.372 172 V HA 0.000 4.120 4.120 0.000 0.000 0.261 172 V C 1.115 177.177 176.094 -0.053 0.000 1.055 172 V CA -0.351 61.889 62.300 -0.099 0.000 0.930 172 V CB 0.669 32.426 31.823 -0.110 0.000 1.031 172 V HN 0.759 nan 8.190 nan 0.000 0.479 173 V N 3.403 123.288 119.914 -0.050 0.000 2.216 173 V HA -0.079 4.041 4.120 0.000 0.000 0.242 173 V C 0.928 177.011 176.094 -0.018 0.000 1.042 173 V CA 1.863 64.144 62.300 -0.032 0.000 0.991 173 V CB -0.160 31.640 31.823 -0.038 0.000 0.633 173 V HN 0.934 nan 8.190 nan 0.000 0.449 174 D N -2.419 117.971 120.400 -0.017 0.000 2.687 174 D HA 0.558 5.198 4.640 0.000 0.000 0.264 174 D C -1.332 174.971 176.300 0.006 0.000 1.091 174 D CA -0.146 53.853 54.000 -0.001 0.000 1.123 174 D CB 2.329 43.129 40.800 -0.000 0.000 1.407 174 D HN 0.073 nan 8.370 nan 0.000 0.591 175 V N 1.406 121.331 119.914 0.020 0.000 2.719 175 V HA 0.382 4.502 4.120 0.000 0.000 0.289 175 V C -1.529 174.584 176.094 0.032 0.000 1.167 175 V CA -0.600 61.720 62.300 0.033 0.000 0.929 175 V CB 1.154 33.013 31.823 0.060 0.000 1.050 175 V HN 0.417 nan 8.190 nan 0.000 0.448 176 I N 10.704 131.292 120.570 0.029 0.000 2.224 176 I HA 0.385 4.555 4.170 0.000 0.000 0.293 176 I C -0.991 175.147 176.117 0.034 0.000 1.155 176 I CA -1.938 59.378 61.300 0.027 0.000 1.297 176 I CB 1.214 39.227 38.000 0.022 0.000 1.487 176 I HN 0.508 nan 8.210 nan 0.000 0.564 177 P HA -0.194 nan 4.420 nan 0.000 0.218 177 P C 0.488 177.807 177.300 0.033 0.000 1.149 177 P CA 1.306 64.428 63.100 0.038 0.000 0.817 177 P CB 0.102 31.823 31.700 0.033 0.000 0.785 178 E N -0.379 119.837 120.200 0.027 0.000 2.301 178 E HA 0.084 4.434 4.350 0.000 0.000 0.195 178 E C 0.958 177.572 176.600 0.024 0.000 1.171 178 E CA 0.195 56.609 56.400 0.023 0.000 1.142 178 E CB -0.113 29.598 29.700 0.018 0.000 1.218 178 E HN 0.167 nan 8.360 nan 0.000 0.448 179 E N 0.431 120.649 120.200 0.030 0.000 2.490 179 E HA 0.050 4.400 4.350 0.000 0.000 0.184 179 E C -0.417 176.210 176.600 0.044 0.000 0.927 179 E CA 0.079 56.498 56.400 0.032 0.000 1.387 179 E CB -0.071 29.645 29.700 0.027 0.000 1.570 179 E HN 0.194 nan 8.360 nan 0.000 0.762 180 N N 0.707 119.437 118.700 0.050 0.000 2.829 180 N HA -0.171 4.569 4.740 0.000 0.000 0.250 180 N C -0.595 174.955 175.510 0.066 0.000 1.090 180 N CA 0.716 53.807 53.050 0.068 0.000 0.781 180 N CB -1.058 37.484 38.487 0.091 0.000 1.124 180 N HN 0.187 nan 8.380 nan 0.000 0.559 181 L N 0.521 121.774 121.223 0.049 0.000 2.439 181 L HA 0.580 4.920 4.340 0.000 0.000 0.259 181 L C 0.464 177.354 176.870 0.033 0.000 1.129 181 L CA -0.269 54.594 54.840 0.037 0.000 0.803 181 L CB 0.986 43.060 42.059 0.025 0.000 1.161 181 L HN 0.193 nan 8.230 nan 0.000 0.462 182 L N 1.960 123.190 121.223 0.012 0.000 2.543 182 L HA 0.471 4.811 4.340 0.000 0.000 0.265 182 L C -1.515 175.335 176.870 -0.033 0.000 0.945 182 L CA -0.245 54.591 54.840 -0.006 0.000 0.869 182 L CB 1.785 43.836 42.059 -0.015 0.000 1.294 182 L HN 0.242 nan 8.230 nan 0.000 0.405 183 L N 5.828 127.027 121.223 -0.040 0.000 2.305 183 L HA 0.776 5.116 4.340 0.000 0.000 0.284 183 L C -0.118 176.709 176.870 -0.072 0.000 1.013 183 L CA -0.396 54.414 54.840 -0.051 0.000 0.819 183 L CB 1.704 43.738 42.059 -0.040 0.000 1.227 183 L HN 0.492 nan 8.230 nan 0.000 0.417 184 V N 0.114 119.979 119.914 -0.082 0.000 3.166 184 V HA 0.637 4.757 4.120 0.000 0.000 0.317 184 V C 0.241 176.289 176.094 -0.077 0.000 1.136 184 V CA -1.140 61.103 62.300 -0.095 0.000 1.035 184 V CB 1.755 33.508 31.823 -0.117 0.000 1.110 184 V HN 0.496 nan 8.190 nan 0.000 0.450 185 K N 2.070 122.426 120.400 -0.074 0.000 2.095 185 K HA 0.278 4.598 4.320 0.000 0.000 0.258 185 K C 1.193 177.759 176.600 -0.057 0.000 1.120 185 K CA 1.176 57.427 56.287 -0.060 0.000 1.026 185 K CB -0.389 32.079 32.500 -0.053 0.000 1.256 185 K HN 1.296 nan 8.250 nan 0.000 0.360 186 G N 3.800 112.566 108.800 -0.057 0.000 2.693 186 G HA2 -0.443 3.517 3.960 0.000 0.000 0.354 186 G HA3 -0.443 3.517 3.960 0.000 0.000 0.354 186 G C 0.116 174.986 174.900 -0.050 0.000 1.207 186 G CA 0.753 45.822 45.100 -0.052 0.000 0.958 186 G HN 0.890 nan 8.290 nan 0.000 0.560 187 A N -0.919 121.876 122.820 -0.042 0.000 2.116 187 A HA 0.310 4.630 4.320 0.000 0.000 0.327 187 A C 0.380 177.936 177.584 -0.046 0.000 0.883 187 A CA 1.567 53.580 52.037 -0.039 0.000 1.423 187 A CB -0.710 18.270 19.000 -0.033 0.000 0.662 187 A HN 2.297 nan 8.150 nan 0.000 0.285 188 V N 6.317 126.203 119.914 -0.046 0.000 2.612 188 V HA 0.585 4.705 4.120 0.000 0.000 0.301 188 V C -2.122 173.944 176.094 -0.047 0.000 1.059 188 V CA -1.622 60.647 62.300 -0.051 0.000 0.886 188 V CB 2.168 33.956 31.823 -0.058 0.000 1.007 188 V HN 0.851 nan 8.190 nan 0.000 0.426 189 P HA 0.266 nan 4.420 nan 0.000 0.272 189 P C 0.378 177.648 177.300 -0.049 0.000 1.243 189 P CA 1.409 64.480 63.100 -0.049 0.000 0.803 189 P CB 0.202 31.875 31.700 -0.046 0.000 0.974 190 G N -0.151 108.616 108.800 -0.055 0.000 2.881 190 G HA2 -0.113 3.847 3.960 0.000 0.000 0.681 190 G HA3 -0.113 3.847 3.960 0.000 0.000 0.681 190 G C -2.699 172.172 174.900 -0.047 0.000 1.567 190 G CA -0.414 44.656 45.100 -0.052 0.000 1.013 190 G HN 0.685 nan 8.290 nan 0.000 0.580 191 P HA 0.185 nan 4.420 nan 0.000 0.279 191 P C -0.142 177.143 177.300 -0.025 0.000 1.282 191 P CA -0.675 62.403 63.100 -0.037 0.000 0.788 191 P CB 0.736 32.413 31.700 -0.039 0.000 1.139 192 N N -0.776 117.912 118.700 -0.020 0.000 2.470 192 N HA 0.338 5.078 4.740 0.000 0.000 0.268 192 N C 0.950 176.459 175.510 -0.002 0.000 1.136 192 N CA 0.412 53.456 53.050 -0.011 0.000 0.961 192 N CB 0.108 38.588 38.487 -0.011 0.000 1.067 192 N HN 0.768 nan 8.380 nan 0.000 0.468 193 G N 1.228 110.035 108.800 0.011 0.000 2.211 193 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 193 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 193 G C 0.388 175.307 174.900 0.032 0.000 0.997 193 G CA -0.297 44.817 45.100 0.023 0.000 0.652 193 G HN 0.784 nan 8.290 nan 0.000 0.500 194 G N -0.480 108.332 108.800 0.021 0.000 2.528 194 G HA2 0.670 4.630 3.960 0.000 0.000 0.289 194 G HA3 0.670 4.630 3.960 0.000 0.000 0.289 194 G C -0.185 174.739 174.900 0.040 0.000 1.192 194 G CA -0.220 44.893 45.100 0.022 0.000 0.921 194 G HN 0.976 nan 8.290 nan 0.000 0.512 195 L N 0.969 122.218 121.223 0.044 0.000 2.326 195 L HA 0.677 5.017 4.340 0.000 0.000 0.278 195 L C 0.172 177.040 176.870 -0.003 0.000 1.092 195 L CA -0.455 54.415 54.840 0.050 0.000 0.810 195 L CB 1.442 43.549 42.059 0.080 0.000 1.153 195 L HN 0.610 nan 8.230 nan 0.000 0.439 196 V N 3.365 123.251 119.914 -0.046 0.000 3.049 196 V HA 0.701 4.821 4.120 0.000 0.000 0.309 196 V C -0.948 175.084 176.094 -0.102 0.000 1.148 196 V CA -0.838 61.423 62.300 -0.065 0.000 0.990 196 V CB 1.830 33.611 31.823 -0.070 0.000 1.039 196 V HN 0.940 nan 8.190 nan 0.000 0.430 197 I N 2.447 122.971 120.570 -0.076 0.000 2.410 197 I HA 0.778 4.948 4.170 0.000 0.000 0.286 197 I C -0.717 175.360 176.117 -0.067 0.000 1.009 197 I CA -0.499 60.757 61.300 -0.073 0.000 1.111 197 I CB 1.817 39.796 38.000 -0.035 0.000 1.262 197 I HN 0.488 nan 8.210 nan 0.000 0.443 198 V N 7.682 127.556 119.914 -0.066 0.000 2.389 198 V HA 0.491 4.611 4.120 0.000 0.000 0.264 198 V C 0.634 176.729 176.094 0.003 0.000 1.049 198 V CA -0.284 61.960 62.300 -0.092 0.000 0.932 198 V CB 0.301 32.023 31.823 -0.169 0.000 1.011 198 V HN 0.865 nan 8.190 nan 0.000 0.475 199 R N 2.709 123.186 120.500 -0.039 0.000 2.867 199 R HA 0.418 4.758 4.340 0.000 0.000 0.227 199 R C 0.829 177.139 176.300 0.017 0.000 1.372 199 R CA -0.669 55.442 56.100 0.018 0.000 1.083 199 R CB 1.020 31.305 30.300 -0.024 0.000 1.596 199 R HN 0.790 nan 8.270 nan 0.000 0.522 200 E N 0.208 120.429 120.200 0.035 0.000 4.191 200 E HA 0.155 4.505 4.350 0.000 0.000 0.576 200 E C -0.501 176.092 176.600 -0.012 0.000 0.354 200 E CA 0.304 56.729 56.400 0.042 0.000 3.711 200 E CB -0.210 29.507 29.700 0.028 0.000 2.371 200 E HN 0.589 nan 8.360 nan 0.000 0.331 201 T N -1.667 112.883 114.554 -0.006 0.000 2.658 201 T HA 0.518 4.868 4.350 0.000 0.000 0.305 201 T C -1.332 173.365 174.700 -0.005 0.000 1.551 201 T CA -0.848 61.243 62.100 -0.015 0.000 0.985 201 T CB 0.942 69.796 68.868 -0.024 0.000 1.731 201 T HN 0.208 nan 8.240 nan 0.000 0.486 202 K N 1.607 122.003 120.400 -0.006 0.000 2.656 202 K HA 0.504 4.824 4.320 0.000 0.000 0.241 202 K C -0.509 176.089 176.600 -0.003 0.000 0.967 202 K CA -0.686 55.600 56.287 -0.001 0.000 0.946 202 K CB 0.954 33.454 32.500 0.000 0.000 1.164 202 K HN 0.548 nan 8.250 nan 0.000 0.459 203 K N 0.336 120.736 120.400 -0.001 0.000 2.589 203 K HA 0.640 4.960 4.320 0.000 0.000 0.198 203 K C 0.498 177.099 176.600 0.001 0.000 1.114 203 K CA 0.148 56.434 56.287 -0.001 0.000 1.070 203 K CB 1.040 33.538 32.500 -0.004 0.000 0.860 203 K HN 0.298 nan 8.250 nan 0.000 0.536 204 A N -1.148 121.674 122.820 0.003 0.000 3.085 204 A HA 0.446 4.766 4.320 0.000 0.000 0.210 204 A C 0.224 177.812 177.584 0.007 0.000 2.073 204 A CA 0.075 52.115 52.037 0.005 0.000 1.666 204 A CB -1.227 17.776 19.000 0.005 0.000 0.522 204 A HN 0.851 nan 8.150 nan 0.000 0.497 205 A N 0.000 122.825 122.820 0.008 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 52.043 52.037 0.011 0.000 0.836 205 A CB 0.000 19.007 19.000 0.012 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486