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 1za7_1_B DATA FIRST_RESID 26 DATA SEQUENCE RVVQPVIVEP IASGQGRAIK AWTGYSVSKW TASCAAAEAK VTSAITISLP DATA SEQUENCE NELSSERNKQ LKVGRVLLWL GLLPSVSGTV KSCVTETQTT AAASFQVALA DATA SEQUENCE VADNSKDVVA AMYPEAFKGI TLEQLAADLT IYLYSSAALT EGDVIVHLEV DATA SEQUENCE EHVRPTFDDS FTPVY 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.298 176.300 -0.003 0.000 0.893 26 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 26 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 27 V N 2.694 122.606 119.914 -0.003 0.000 2.498 27 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 27 V C 0.388 176.480 176.094 -0.003 0.000 1.048 27 V CA -0.730 61.568 62.300 -0.003 0.000 0.967 27 V CB 1.415 33.236 31.823 -0.003 0.000 0.988 27 V HN 0.350 nan 8.190 nan 0.000 0.473 28 V N 4.573 124.486 119.914 -0.003 0.000 2.529 28 V HA 0.102 4.222 4.120 -0.000 0.000 0.292 28 V C 0.331 176.423 176.094 -0.004 0.000 1.028 28 V CA 0.019 62.317 62.300 -0.003 0.000 1.074 28 V CB 1.101 32.922 31.823 -0.003 0.000 0.958 28 V HN 0.983 nan 8.190 nan 0.000 0.481 29 Q N 8.552 128.349 119.800 -0.004 0.000 2.368 29 Q HA 0.393 4.733 4.340 -0.000 0.000 0.256 29 Q C -2.228 173.769 176.000 -0.004 0.000 0.980 29 Q CA -1.651 54.150 55.803 -0.004 0.000 0.887 29 Q CB 1.188 29.924 28.738 -0.004 0.000 1.221 29 Q HN 0.606 nan 8.270 nan 0.000 0.458 30 P HA 0.171 nan 4.420 nan 0.000 0.271 30 P C -1.028 176.269 177.300 -0.005 0.000 1.216 30 P CA -0.225 62.872 63.100 -0.004 0.000 0.771 30 P CB 1.113 32.811 31.700 -0.004 0.000 0.864 31 V N 3.851 123.762 119.914 -0.005 0.000 2.925 31 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 31 V C 0.099 176.190 176.094 -0.006 0.000 1.104 31 V CA -0.739 61.558 62.300 -0.006 0.000 0.954 31 V CB 2.387 34.207 31.823 -0.006 0.000 1.022 31 V HN 0.432 nan 8.190 nan 0.000 0.427 32 I N 3.018 123.584 120.570 -0.006 0.000 2.418 32 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 32 I C -0.629 175.484 176.117 -0.008 0.000 1.008 32 I CA -0.870 60.426 61.300 -0.007 0.000 1.104 32 I CB 2.124 40.120 38.000 -0.006 0.000 1.264 32 I HN 0.259 nan 8.210 nan 0.000 0.438 33 V N 6.052 125.961 119.914 -0.008 0.000 2.339 33 V HA 0.144 4.264 4.120 -0.000 0.000 0.261 33 V C 0.367 176.455 176.094 -0.010 0.000 1.058 33 V CA -0.642 61.652 62.300 -0.010 0.000 0.897 33 V CB 0.251 32.068 31.823 -0.010 0.000 1.052 33 V HN 0.573 nan 8.190 nan 0.000 0.480 34 E N 6.858 127.052 120.200 -0.011 0.000 2.351 34 E HA 0.175 4.525 4.350 -0.000 0.000 0.266 34 E C -1.856 174.736 176.600 -0.013 0.000 1.031 34 E CA -1.291 55.102 56.400 -0.011 0.000 0.911 34 E CB 0.652 30.345 29.700 -0.011 0.000 0.986 34 E HN 0.517 nan 8.360 nan 0.000 0.446 35 P HA 0.242 nan 4.420 nan 0.000 0.275 35 P C -0.107 177.183 177.300 -0.017 0.000 1.227 35 P CA -0.263 62.828 63.100 -0.014 0.000 0.781 35 P CB 0.665 32.358 31.700 -0.013 0.000 0.906 36 I N -1.194 119.364 120.570 -0.020 0.000 2.569 36 I HA 0.780 4.950 4.170 -0.000 0.000 0.296 36 I C -0.303 175.798 176.117 -0.026 0.000 1.028 36 I CA -1.456 59.830 61.300 -0.024 0.000 1.082 36 I CB 2.228 40.212 38.000 -0.028 0.000 1.264 36 I HN 0.280 nan 8.210 nan 0.000 0.429 37 A N 3.523 126.327 122.820 -0.027 0.000 2.257 37 A HA 0.517 4.837 4.320 -0.000 0.000 0.289 37 A C 0.356 177.917 177.584 -0.038 0.000 1.095 37 A CA -0.409 51.611 52.037 -0.028 0.000 0.836 37 A CB 0.833 19.818 19.000 -0.024 0.000 1.111 37 A HN 0.864 nan 8.150 nan 0.000 0.497 38 S N -0.658 115.018 115.700 -0.040 0.000 2.552 38 S HA 0.398 4.868 4.470 -0.000 0.000 0.289 38 S C 1.396 175.959 174.600 -0.062 0.000 1.304 38 S CA 1.224 59.392 58.200 -0.054 0.000 1.063 38 S CB -0.203 62.968 63.200 -0.047 0.000 0.848 38 S HN 2.459 nan 8.310 nan 0.000 0.499 39 G N 3.893 112.642 108.800 -0.085 0.000 2.234 39 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 39 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 39 G C 0.628 175.484 174.900 -0.074 0.000 0.997 39 G CA 0.478 45.526 45.100 -0.087 0.000 0.623 39 G HN 0.693 nan 8.290 nan 0.000 0.514 40 Q N 0.879 120.642 119.800 -0.062 0.000 2.403 40 Q HA 0.315 4.655 4.340 -0.000 0.000 0.203 40 Q C 1.659 177.625 176.000 -0.056 0.000 0.932 40 Q CA 0.220 55.992 55.803 -0.052 0.000 0.945 40 Q CB 0.401 29.115 28.738 -0.040 0.000 1.045 40 Q HN 0.600 nan 8.270 nan 0.000 0.511 41 G N 1.314 110.071 108.800 -0.073 0.000 2.614 41 G HA2 0.061 4.021 3.960 -0.000 0.000 0.239 41 G HA3 0.061 4.021 3.960 -0.000 0.000 0.239 41 G C -0.438 174.420 174.900 -0.069 0.000 1.240 41 G CA -0.444 44.611 45.100 -0.074 0.000 0.842 41 G HN 0.196 nan 8.290 nan 0.000 0.584 42 R N 0.697 121.162 120.500 -0.059 0.000 2.390 42 R HA 0.509 4.849 4.340 -0.000 0.000 0.291 42 R C 0.352 176.616 176.300 -0.060 0.000 1.070 42 R CA -0.323 55.747 56.100 -0.051 0.000 1.014 42 R CB 0.535 30.812 30.300 -0.038 0.000 1.007 42 R HN 0.552 nan 8.270 nan 0.000 0.466 43 A N 5.267 128.055 122.820 -0.054 0.000 2.327 43 A HA 0.350 4.670 4.320 -0.000 0.000 0.283 43 A C -0.063 177.492 177.584 -0.048 0.000 1.127 43 A CA -0.646 51.356 52.037 -0.058 0.000 0.810 43 A CB 0.406 19.375 19.000 -0.051 0.000 1.066 43 A HN 0.790 nan 8.150 nan 0.000 0.492 44 I N 2.538 123.074 120.570 -0.056 0.000 2.312 44 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 44 I C 0.472 176.556 176.117 -0.056 0.000 1.031 44 I CA -0.126 61.141 61.300 -0.054 0.000 1.293 44 I CB 0.970 38.927 38.000 -0.071 0.000 1.403 44 I HN 0.618 nan 8.210 nan 0.000 0.484 45 K N 4.885 125.265 120.400 -0.033 0.000 2.270 45 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 45 K C 0.113 176.682 176.600 -0.052 0.000 1.023 45 K CA -0.451 55.822 56.287 -0.023 0.000 0.955 45 K CB 1.182 33.689 32.500 0.012 0.000 0.975 45 K HN 0.704 nan 8.250 nan 0.000 0.471 46 A N 3.124 125.908 122.820 -0.059 0.000 2.386 46 A HA 0.098 4.418 4.320 -0.000 0.000 0.248 46 A C -0.423 177.178 177.584 0.028 0.000 1.082 46 A CA -0.412 51.553 52.037 -0.120 0.000 0.789 46 A CB 0.114 19.082 19.000 -0.053 0.000 1.025 46 A HN 0.570 nan 8.150 nan 0.000 0.490 47 W N 0.859 122.111 121.300 -0.080 0.000 2.148 47 W HA 0.256 4.916 4.660 -0.000 0.000 0.347 47 W C 0.993 177.564 176.519 0.086 0.000 1.288 47 W CA 0.088 57.385 57.345 -0.079 0.000 1.252 47 W CB -0.321 28.948 29.460 -0.318 0.000 1.156 47 W HN 0.822 nan 8.180 nan 0.000 0.580 48 T N -0.974 113.776 114.554 0.327 0.000 2.916 48 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 48 T C 1.096 176.000 174.700 0.340 0.000 1.025 48 T CA 0.513 62.762 62.100 0.249 0.000 1.142 48 T CB 0.997 69.955 68.868 0.151 0.000 0.947 48 T HN 1.131 nan 8.240 nan 0.000 0.544 49 G N 1.000 109.944 108.800 0.240 0.000 2.195 49 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 49 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 49 G C -0.199 174.755 174.900 0.090 0.000 0.984 49 G CA -0.019 45.178 45.100 0.161 0.000 0.633 49 G HN 0.802 nan 8.290 nan 0.000 0.525 50 Y N 1.112 121.471 120.300 0.098 0.000 2.567 50 Y HA 0.714 5.264 4.550 -0.000 0.000 0.333 50 Y C 0.744 176.611 175.900 -0.055 0.000 1.106 50 Y CA -0.393 57.728 58.100 0.035 0.000 1.157 50 Y CB 2.238 40.738 38.460 0.066 0.000 1.277 50 Y HN 0.547 nan 8.280 nan 0.000 0.490 51 S N -0.708 114.968 115.700 -0.040 0.000 2.618 51 S HA 0.815 5.285 4.470 -0.000 0.000 0.277 51 S C -1.841 172.605 174.600 -0.256 0.000 1.138 51 S CA -0.932 57.197 58.200 -0.118 0.000 0.844 51 S CB 1.469 64.612 63.200 -0.096 0.000 1.127 51 S HN 0.303 nan 8.310 nan 0.000 0.474 52 V N 1.846 121.688 119.914 -0.119 0.000 2.384 52 V HA 0.574 4.694 4.120 -0.000 0.000 0.287 52 V C -0.156 175.980 176.094 0.070 0.000 1.020 52 V CA -0.477 61.788 62.300 -0.058 0.000 0.850 52 V CB 1.334 33.144 31.823 -0.022 0.000 0.987 52 V HN 0.944 nan 8.190 nan 0.000 0.436 53 S N 4.864 120.692 115.700 0.212 0.000 2.508 53 S HA 0.577 5.047 4.470 -0.000 0.000 0.284 53 S C -0.381 174.421 174.600 0.337 0.000 1.192 53 S CA -0.769 57.658 58.200 0.378 0.000 1.070 53 S CB 0.813 64.388 63.200 0.626 0.000 1.004 53 S HN 0.703 nan 8.310 nan 0.000 0.493 54 K N 2.597 123.190 120.400 0.321 0.000 2.463 54 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 54 K C -1.043 175.756 176.600 0.332 0.000 0.942 54 K CA -0.671 55.744 56.287 0.214 0.000 0.814 54 K CB 1.655 34.265 32.500 0.183 0.000 1.122 54 K HN 0.731 nan 8.250 nan 0.000 0.425 55 W N 0.481 121.794 121.300 0.022 0.000 3.038 55 W HA 0.650 5.310 4.660 -0.000 0.000 0.347 55 W C -0.797 175.650 176.519 -0.119 0.000 1.219 55 W CA -0.900 56.425 57.345 -0.034 0.000 1.142 55 W CB 0.543 29.981 29.460 -0.036 0.000 1.484 55 W HN 0.558 nan 8.180 nan 0.000 0.586 56 T N -1.326 113.272 114.554 0.073 0.000 2.831 56 T HA 0.886 5.236 4.350 -0.000 0.000 0.287 56 T C -0.982 173.685 174.700 -0.055 0.000 1.070 56 T CA -0.558 61.419 62.100 -0.205 0.000 1.010 56 T CB 1.398 70.014 68.868 -0.419 0.000 1.264 56 T HN 1.627 nan 8.240 nan 0.000 0.532 57 A N 0.459 123.184 122.820 -0.159 0.000 2.517 57 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 57 A C -0.399 177.113 177.584 -0.121 0.000 1.050 57 A CA -0.699 51.286 52.037 -0.087 0.000 0.694 57 A CB 1.674 20.636 19.000 -0.064 0.000 1.277 57 A HN 0.999 nan 8.150 nan 0.000 0.400 58 S N 1.091 116.741 115.700 -0.082 0.000 2.475 58 S HA 0.472 4.942 4.470 -0.000 0.000 0.281 58 S C 0.587 175.155 174.600 -0.055 0.000 1.198 58 S CA -0.142 58.014 58.200 -0.073 0.000 1.063 58 S CB -0.453 62.715 63.200 -0.054 0.000 0.972 58 S HN 1.861 nan 8.310 nan 0.000 0.486 59 C N 4.708 123.979 119.300 -0.049 0.000 2.703 59 C HA 0.727 5.187 4.460 -0.000 0.000 0.411 59 C C 0.983 175.958 174.990 -0.024 0.000 1.290 59 C CA -0.633 58.365 59.018 -0.033 0.000 2.054 59 C CB -1.399 26.328 27.740 -0.021 0.000 2.732 59 C HN 0.963 nan 8.230 nan 0.000 0.650 60 A N 2.940 125.750 122.820 -0.018 0.000 2.264 60 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 60 A C 0.609 178.188 177.584 -0.010 0.000 1.100 60 A CA 0.029 52.058 52.037 -0.013 0.000 0.839 60 A CB 0.063 19.057 19.000 -0.011 0.000 1.121 60 A HN 2.296 nan 8.150 nan 0.000 0.496 61 A N -0.177 122.637 122.820 -0.009 0.000 2.483 61 A HA 0.566 4.886 4.320 -0.000 0.000 0.238 61 A C 0.419 177.999 177.584 -0.006 0.000 1.070 61 A CA 0.589 52.621 52.037 -0.009 0.000 0.770 61 A CB -0.205 18.790 19.000 -0.008 0.000 1.008 61 A HN 2.459 nan 8.150 nan 0.000 0.497 62 A N 2.006 124.819 122.820 -0.011 0.000 2.589 62 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 62 A C -0.469 177.102 177.584 -0.022 0.000 1.062 62 A CA -0.661 51.370 52.037 -0.009 0.000 0.686 62 A CB 0.734 19.731 19.000 -0.005 0.000 1.282 62 A HN 0.845 nan 8.150 nan 0.000 0.404 63 E N 0.689 120.879 120.200 -0.017 0.000 2.369 63 E HA 0.495 4.845 4.350 -0.000 0.000 0.255 63 E C 0.599 177.169 176.600 -0.050 0.000 1.172 63 E CA -0.123 56.263 56.400 -0.024 0.000 0.932 63 E CB 0.944 30.639 29.700 -0.009 0.000 1.040 63 E HN 0.920 nan 8.360 nan 0.000 0.454 64 A N 1.600 124.387 122.820 -0.055 0.000 2.531 64 A HA -0.028 4.292 4.320 -0.000 0.000 0.236 64 A C 0.318 177.850 177.584 -0.087 0.000 1.062 64 A CA 0.391 52.374 52.037 -0.089 0.000 0.760 64 A CB -0.056 18.909 19.000 -0.059 0.000 0.995 64 A HN 0.796 nan 8.150 nan 0.000 0.501 65 K N -0.910 119.375 120.400 -0.191 0.000 3.363 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.313 65 K C -0.207 176.441 176.600 0.080 0.000 1.259 65 K CA 1.061 57.295 56.287 -0.089 0.000 0.942 65 K CB -2.071 30.485 32.500 0.094 0.000 1.229 65 K HN 0.463 nan 8.250 nan 0.000 0.440 66 V N 1.681 121.590 119.914 -0.008 0.000 2.546 66 V HA 0.165 4.285 4.120 -0.000 0.000 0.284 66 V C 0.819 177.004 176.094 0.151 0.000 1.050 66 V CA -0.007 62.345 62.300 0.087 0.000 0.981 66 V CB 1.576 33.426 31.823 0.046 0.000 0.990 66 V HN 0.266 nan 8.190 nan 0.000 0.474 67 T N 3.218 117.932 114.554 0.267 0.000 2.758 67 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 67 T C -0.090 174.779 174.700 0.281 0.000 0.981 67 T CA -0.523 61.795 62.100 0.362 0.000 0.965 67 T CB 0.753 69.926 68.868 0.508 0.000 0.927 67 T HN 0.681 nan 8.240 nan 0.000 0.448 68 S N 3.303 119.146 115.700 0.240 0.000 2.617 68 S HA 0.767 5.237 4.470 -0.000 0.000 0.283 68 S C 0.070 174.763 174.600 0.156 0.000 1.189 68 S CA -1.038 57.261 58.200 0.166 0.000 1.036 68 S CB 1.487 64.738 63.200 0.085 0.000 1.014 68 S HN 1.104 nan 8.310 nan 0.000 0.522 69 A N 2.271 125.132 122.820 0.069 0.000 2.274 69 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 69 A C -0.411 177.065 177.584 -0.179 0.000 1.226 69 A CA -0.679 51.263 52.037 -0.159 0.000 0.853 69 A CB -0.117 18.835 19.000 -0.081 0.000 1.146 69 A HN 0.820 nan 8.150 nan 0.000 0.518 70 I N 2.363 122.767 120.570 -0.277 0.000 2.362 70 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 70 I C 0.248 176.247 176.117 -0.198 0.000 0.994 70 I CA -0.335 60.858 61.300 -0.178 0.000 1.158 70 I CB 2.045 39.961 38.000 -0.140 0.000 1.315 70 I HN 0.571 nan 8.210 nan 0.000 0.451 71 T N 6.782 121.259 114.554 -0.127 0.000 2.930 71 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 71 T C 0.230 174.893 174.700 -0.061 0.000 1.045 71 T CA 0.090 62.129 62.100 -0.102 0.000 1.134 71 T CB 0.441 69.270 68.868 -0.065 0.000 0.961 71 T HN 0.279 nan 8.240 nan 0.000 0.545 72 I N 2.889 123.429 120.570 -0.051 0.000 2.304 72 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 72 I C 0.278 176.435 176.117 0.066 0.000 1.018 72 I CA -0.176 61.147 61.300 0.039 0.000 1.260 72 I CB 0.918 38.917 38.000 -0.002 0.000 1.390 72 I HN 0.503 nan 8.210 nan 0.000 0.475 73 S N 7.146 122.915 115.700 0.116 0.000 2.519 73 S HA 0.522 4.992 4.470 -0.000 0.000 0.309 73 S C -0.171 174.312 174.600 -0.194 0.000 1.100 73 S CA -0.676 57.508 58.200 -0.026 0.000 1.059 73 S CB 1.435 64.600 63.200 -0.058 0.000 1.008 73 S HN 0.371 nan 8.310 nan 0.000 0.478 74 L N 5.137 126.192 121.223 -0.279 0.000 2.453 74 L HA 0.254 4.593 4.340 -0.000 0.000 0.272 74 L C -1.718 174.767 176.870 -0.641 0.000 1.182 74 L CA -1.475 53.020 54.840 -0.574 0.000 0.858 74 L CB -0.033 41.821 42.059 -0.341 0.000 1.120 74 L HN 0.345 nan 8.230 nan 0.000 0.474 75 P HA 0.055 nan 4.420 nan 0.000 0.272 75 P C -0.042 177.053 177.300 -0.341 0.000 1.230 75 P CA -0.403 62.348 63.100 -0.582 0.000 0.788 75 P CB 0.643 31.990 31.700 -0.588 0.000 0.949 76 N N 1.909 120.478 118.700 -0.218 0.000 2.060 76 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 76 N C 1.481 176.920 175.510 -0.119 0.000 1.028 76 N CA 1.880 54.844 53.050 -0.142 0.000 0.861 76 N CB -0.490 37.938 38.487 -0.099 0.000 1.029 76 N HN 0.620 nan 8.380 nan 0.000 0.428 77 E N 0.819 120.948 120.200 -0.118 0.000 2.219 77 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 77 E C 1.453 178.006 176.600 -0.079 0.000 0.998 77 E CA 0.979 57.328 56.400 -0.085 0.000 0.818 77 E CB -0.339 29.318 29.700 -0.071 0.000 0.741 77 E HN 0.400 nan 8.360 nan 0.000 0.477 78 L N 0.505 121.641 121.223 -0.146 0.000 2.693 78 L HA 0.221 4.561 4.340 -0.000 0.000 0.235 78 L C 1.505 178.291 176.870 -0.140 0.000 1.127 78 L CA -0.117 54.628 54.840 -0.157 0.000 0.914 78 L CB 0.380 42.285 42.059 -0.256 0.000 1.193 78 L HN 0.041 nan 8.230 nan 0.000 0.502 79 S N -0.251 115.377 115.700 -0.121 0.000 2.436 79 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 79 S C 1.177 175.743 174.600 -0.057 0.000 1.014 79 S CA 0.312 58.452 58.200 -0.100 0.000 0.950 79 S CB -0.087 63.053 63.200 -0.100 0.000 0.784 79 S HN 0.579 nan 8.310 nan 0.000 0.504 80 S N 2.098 117.791 115.700 -0.011 0.000 2.554 80 S HA -0.016 4.454 4.470 -0.000 0.000 0.290 80 S C 0.967 175.531 174.600 -0.060 0.000 1.309 80 S CA -0.159 58.048 58.200 0.011 0.000 1.047 80 S CB 0.452 63.747 63.200 0.159 0.000 0.828 80 S HN 0.301 nan 8.310 nan 0.000 0.509 81 E N 1.739 121.885 120.200 -0.090 0.000 2.114 81 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 81 E C 2.104 178.611 176.600 -0.154 0.000 1.008 81 E CA 2.067 58.398 56.400 -0.114 0.000 0.810 81 E CB -0.192 29.437 29.700 -0.118 0.000 0.739 81 E HN 0.791 nan 8.360 nan 0.000 0.456 82 R N -0.478 119.868 120.500 -0.257 0.000 2.055 82 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 82 R C 1.934 178.139 176.300 -0.158 0.000 1.135 82 R CA 1.417 57.343 56.100 -0.291 0.000 0.959 82 R CB -0.181 29.748 30.300 -0.619 0.000 0.854 82 R HN 0.147 nan 8.270 nan 0.000 0.431 83 N N 1.467 120.115 118.700 -0.087 0.000 2.223 83 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 83 N C 1.129 176.589 175.510 -0.083 0.000 1.016 83 N CA 1.449 54.479 53.050 -0.032 0.000 0.863 83 N CB -0.114 38.392 38.487 0.032 0.000 0.983 83 N HN 0.429 nan 8.380 nan 0.000 0.429 84 K N 0.315 120.665 120.400 -0.084 0.000 2.555 84 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 84 K C 0.663 177.226 176.600 -0.062 0.000 1.032 84 K CA 0.731 56.968 56.287 -0.083 0.000 1.004 84 K CB 0.201 32.655 32.500 -0.077 0.000 0.804 84 K HN 0.027 nan 8.250 nan 0.000 0.496 85 Q N 0.521 120.286 119.800 -0.060 0.000 2.356 85 Q HA 0.139 4.479 4.340 -0.000 0.000 0.205 85 Q C -0.035 175.954 176.000 -0.018 0.000 0.901 85 Q CA -0.016 55.764 55.803 -0.038 0.000 0.938 85 Q CB 0.158 28.867 28.738 -0.048 0.000 1.081 85 Q HN 0.218 nan 8.270 nan 0.000 0.517 86 L N 2.375 123.581 121.223 -0.028 0.000 2.540 86 L HA -0.034 4.306 4.340 -0.000 0.000 0.276 86 L C 0.622 177.526 176.870 0.057 0.000 1.212 86 L CA 0.613 55.455 54.840 0.002 0.000 0.893 86 L CB 0.059 42.103 42.059 -0.025 0.000 1.138 86 L HN -0.177 nan 8.230 nan 0.000 0.491 87 K N 2.634 123.086 120.400 0.087 0.000 2.326 87 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 87 K C -0.424 176.346 176.600 0.284 0.000 1.018 87 K CA -0.425 55.961 56.287 0.165 0.000 0.962 87 K CB 0.930 33.539 32.500 0.180 0.000 0.953 87 K HN 0.269 nan 8.250 nan 0.000 0.475 88 V N 2.103 122.194 119.914 0.294 0.000 2.686 88 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 88 V C 1.223 177.553 176.094 0.393 0.000 1.057 88 V CA 0.083 62.585 62.300 0.337 0.000 1.012 88 V CB 1.457 33.433 31.823 0.254 0.000 1.006 88 V HN 1.006 nan 8.190 nan 0.000 0.477 89 G N 4.155 113.133 108.800 0.296 0.000 2.930 89 G HA2 0.291 4.251 3.960 -0.000 0.000 0.209 89 G HA3 0.291 4.251 3.960 -0.000 0.000 0.209 89 G C 0.116 174.976 174.900 -0.066 0.000 2.018 89 G CA -0.522 44.616 45.100 0.062 0.000 0.751 89 G HN 0.549 nan 8.290 nan 0.000 0.770 90 R N -0.916 119.371 120.500 -0.357 0.000 2.536 90 R HA 0.640 4.980 4.340 -0.000 0.000 0.279 90 R C -1.290 175.003 176.300 -0.012 0.000 1.001 90 R CA -0.449 55.552 56.100 -0.165 0.000 1.027 90 R CB 2.263 32.372 30.300 -0.319 0.000 1.096 90 R HN 0.170 nan 8.270 nan 0.000 0.502 91 V N 3.084 123.080 119.914 0.137 0.000 2.588 91 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 91 V C -1.082 175.161 176.094 0.247 0.000 1.042 91 V CA -0.870 61.548 62.300 0.196 0.000 0.877 91 V CB 1.837 33.846 31.823 0.309 0.000 0.996 91 V HN 0.465 nan 8.190 nan 0.000 0.425 92 L N 5.402 126.720 121.223 0.158 0.000 2.346 92 L HA 0.845 5.185 4.340 -0.000 0.000 0.276 92 L C -1.165 175.830 176.870 0.208 0.000 1.006 92 L CA -0.418 54.531 54.840 0.180 0.000 0.817 92 L CB 1.712 43.846 42.059 0.126 0.000 1.272 92 L HN 0.658 nan 8.230 nan 0.000 0.421 93 L N 5.869 127.253 121.223 0.269 0.000 2.410 93 L HA 0.799 5.139 4.340 -0.000 0.000 0.270 93 L C -1.697 175.365 176.870 0.321 0.000 0.983 93 L CA -0.113 54.861 54.840 0.224 0.000 0.822 93 L CB 1.606 43.812 42.059 0.244 0.000 1.285 93 L HN 0.744 nan 8.230 nan 0.000 0.409 94 W N 4.480 125.824 121.300 0.073 0.000 3.118 94 W HA 0.650 5.310 4.660 -0.000 0.000 0.328 94 W C -2.375 174.216 176.519 0.120 0.000 1.239 94 W CA -1.224 56.160 57.345 0.065 0.000 1.176 94 W CB 0.883 30.343 29.460 -0.001 0.000 1.433 94 W HN 0.444 nan 8.180 nan 0.000 0.562 95 L N 2.062 123.484 121.223 0.331 0.000 2.325 95 L HA 0.780 5.120 4.340 -0.000 0.000 0.278 95 L C 0.577 177.610 176.870 0.272 0.000 1.023 95 L CA -0.860 54.092 54.840 0.187 0.000 0.811 95 L CB 1.850 44.005 42.059 0.160 0.000 1.249 95 L HN 0.693 nan 8.230 nan 0.000 0.431 96 G N 3.691 112.593 108.800 0.170 0.000 2.671 96 G HA2 0.624 4.584 3.960 -0.000 0.000 0.318 96 G HA3 0.624 4.584 3.960 -0.000 0.000 0.318 96 G C -0.679 174.294 174.900 0.122 0.000 1.250 96 G CA -0.372 44.853 45.100 0.208 0.000 1.028 96 G HN 0.337 nan 8.290 nan 0.000 0.501 97 L N 2.070 123.363 121.223 0.117 0.000 2.344 97 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 97 L C 0.468 177.376 176.870 0.063 0.000 1.035 97 L CA -1.050 53.834 54.840 0.074 0.000 0.807 97 L CB 1.764 43.864 42.059 0.067 0.000 1.237 97 L HN 0.211 nan 8.230 nan 0.000 0.442 98 L N 3.093 124.341 121.223 0.042 0.000 2.483 98 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 98 L C -0.888 176.003 176.870 0.035 0.000 1.213 98 L CA -1.152 53.709 54.840 0.035 0.000 0.843 98 L CB 0.500 42.572 42.059 0.022 0.000 1.107 98 L HN 0.502 nan 8.230 nan 0.000 0.487 99 P HA -0.159 nan 4.420 nan 0.000 0.221 99 P C 1.095 178.408 177.300 0.022 0.000 1.145 99 P CA 1.284 64.401 63.100 0.029 0.000 0.795 99 P CB 0.189 31.905 31.700 0.026 0.000 0.775 100 S N -1.448 114.263 115.700 0.018 0.000 2.501 100 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 100 S C 1.007 175.613 174.600 0.011 0.000 0.997 100 S CA -0.268 57.940 58.200 0.013 0.000 0.919 100 S CB -1.109 62.096 63.200 0.009 0.000 0.778 100 S HN -0.100 nan 8.310 nan 0.000 0.523 101 V N 3.776 123.698 119.914 0.013 0.000 2.617 101 V HA 0.142 4.262 4.120 -0.000 0.000 0.304 101 V C 1.390 177.491 176.094 0.010 0.000 1.040 101 V CA 0.795 63.101 62.300 0.010 0.000 1.149 101 V CB 0.795 32.627 31.823 0.015 0.000 0.914 101 V HN 0.709 nan 8.190 nan 0.000 0.487 102 S N 2.541 118.243 115.700 0.003 0.000 2.593 102 S HA 0.242 4.712 4.470 -0.000 0.000 0.235 102 S C 1.099 175.699 174.600 0.001 0.000 1.059 102 S CA 0.263 58.465 58.200 0.004 0.000 0.953 102 S CB 0.187 63.388 63.200 0.002 0.000 0.897 102 S HN 0.873 nan 8.310 nan 0.000 0.507 103 G N 1.474 110.268 108.800 -0.010 0.000 2.466 103 G HA2 0.394 4.354 3.960 -0.000 0.000 0.279 103 G HA3 0.394 4.354 3.960 -0.000 0.000 0.279 103 G C -0.571 174.329 174.900 0.001 0.000 1.410 103 G CA 0.003 45.094 45.100 -0.016 0.000 1.065 103 G HN 0.320 nan 8.290 nan 0.000 0.547 104 T N -0.009 114.548 114.554 0.006 0.000 2.767 104 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 104 T C -0.339 174.390 174.700 0.048 0.000 0.963 104 T CA -0.170 61.959 62.100 0.048 0.000 1.019 104 T CB 1.385 70.311 68.868 0.096 0.000 0.923 104 T HN 0.275 nan 8.240 nan 0.000 0.468 105 V N 5.003 124.960 119.914 0.072 0.000 2.444 105 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 105 V C -0.149 176.038 176.094 0.154 0.000 1.022 105 V CA -0.865 61.490 62.300 0.091 0.000 0.850 105 V CB 1.639 33.502 31.823 0.067 0.000 0.992 105 V HN 0.753 nan 8.190 nan 0.000 0.426 106 K N 2.332 122.868 120.400 0.226 0.000 2.385 106 K HA 0.849 5.169 4.320 -0.000 0.000 0.248 106 K C -0.820 176.051 176.600 0.451 0.000 0.955 106 K CA -0.608 55.833 56.287 0.256 0.000 0.816 106 K CB 2.405 34.938 32.500 0.056 0.000 1.250 106 K HN 0.633 nan 8.250 nan 0.000 0.434 107 S N 0.464 116.469 115.700 0.509 0.000 2.550 107 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 107 S C -1.503 173.294 174.600 0.328 0.000 1.145 107 S CA -0.582 57.889 58.200 0.451 0.000 0.852 107 S CB 0.874 64.228 63.200 0.256 0.000 1.119 107 S HN 0.861 nan 8.310 nan 0.000 0.465 108 C N 1.000 120.371 119.300 0.119 0.000 3.320 108 C HA 0.913 5.373 4.460 -0.000 0.000 0.335 108 C C -1.538 173.477 174.990 0.041 0.000 1.430 108 C CA -0.653 58.430 59.018 0.108 0.000 1.271 108 C CB 0.486 28.184 27.740 -0.069 0.000 1.609 108 C HN 0.671 nan 8.230 nan 0.000 0.457 109 V N 2.220 122.130 119.914 -0.006 0.000 2.483 109 V HA 0.848 4.968 4.120 -0.000 0.000 0.297 109 V C 0.359 176.393 176.094 -0.100 0.000 1.027 109 V CA 0.482 62.659 62.300 -0.205 0.000 0.855 109 V CB 1.374 32.890 31.823 -0.510 0.000 0.995 109 V HN 1.346 nan 8.190 nan 0.000 0.424 110 T N 0.770 115.333 114.554 0.014 0.000 2.778 110 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 110 T C -0.577 174.165 174.700 0.070 0.000 1.144 110 T CA -0.953 61.211 62.100 0.107 0.000 1.010 110 T CB 1.849 70.754 68.868 0.062 0.000 1.325 110 T HN 0.495 nan 8.240 nan 0.000 0.515 111 E N 1.293 121.551 120.200 0.097 0.000 2.398 111 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 111 E C -0.115 176.537 176.600 0.087 0.000 1.046 111 E CA -0.292 56.142 56.400 0.057 0.000 0.908 111 E CB 0.399 30.142 29.700 0.072 0.000 0.963 111 E HN 0.589 nan 8.360 nan 0.000 0.431 112 T N 4.009 118.610 114.554 0.079 0.000 2.866 112 T HA -0.049 4.301 4.350 -0.000 0.000 0.293 112 T C 0.116 174.881 174.700 0.109 0.000 1.005 112 T CA -0.018 62.167 62.100 0.142 0.000 1.162 112 T CB 0.218 69.130 68.868 0.074 0.000 0.968 112 T HN 0.241 nan 8.240 nan 0.000 0.530 113 Q N 1.828 121.705 119.800 0.128 0.000 2.205 113 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 113 Q C 1.644 177.664 176.000 0.032 0.000 0.948 113 Q CA -0.321 55.481 55.803 -0.002 0.000 0.895 113 Q CB 1.355 29.977 28.738 -0.193 0.000 1.249 113 Q HN 0.879 nan 8.270 nan 0.000 0.458 114 T N -2.937 111.621 114.554 0.008 0.000 3.043 114 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 114 T C 0.490 175.201 174.700 0.018 0.000 1.094 114 T CA 0.493 62.605 62.100 0.020 0.000 1.127 114 T CB 0.206 69.081 68.868 0.012 0.000 0.905 114 T HN 0.351 nan 8.240 nan 0.000 0.490 115 T N 1.536 116.084 114.554 -0.010 0.000 2.864 115 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 115 T C 1.295 175.955 174.700 -0.066 0.000 1.011 115 T CA -0.235 61.858 62.100 -0.011 0.000 0.975 115 T CB 1.457 70.317 68.868 -0.012 0.000 0.962 115 T HN 0.248 nan 8.240 nan 0.000 0.448 116 A N 3.495 126.311 122.820 -0.006 0.000 1.869 116 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 116 A C 2.533 180.016 177.584 -0.168 0.000 1.203 116 A CA 2.329 54.328 52.037 -0.062 0.000 0.638 116 A CB -1.115 18.018 19.000 0.221 0.000 0.831 116 A HN 0.955 nan 8.150 nan 0.000 0.450 117 A N -0.530 122.307 122.820 0.028 0.000 2.032 117 A HA 0.105 4.425 4.320 -0.000 0.000 0.221 117 A C 2.410 180.026 177.584 0.054 0.000 1.165 117 A CA 2.175 54.278 52.037 0.109 0.000 0.645 117 A CB -0.963 18.087 19.000 0.083 0.000 0.807 117 A HN 1.291 nan 8.150 nan 0.000 0.453 118 A N 0.406 123.190 122.820 -0.059 0.000 2.070 118 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 118 A C 2.402 179.905 177.584 -0.135 0.000 1.159 118 A CA 1.972 53.966 52.037 -0.072 0.000 0.656 118 A CB -0.917 18.037 19.000 -0.077 0.000 0.800 118 A HN 1.022 nan 8.150 nan 0.000 0.453 119 S N -0.338 115.160 115.700 -0.336 0.000 2.370 119 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 119 S C 1.603 176.018 174.600 -0.308 0.000 1.033 119 S CA 1.557 59.475 58.200 -0.470 0.000 1.011 119 S CB -0.980 61.603 63.200 -1.027 0.000 0.852 119 S HN 0.446 nan 8.310 nan 0.000 0.457 120 F N 2.350 122.235 119.950 -0.108 0.000 2.408 120 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 120 F C 2.775 178.551 175.800 -0.039 0.000 1.090 120 F CA 0.974 58.946 58.000 -0.046 0.000 1.427 120 F CB -0.464 38.492 39.000 -0.075 0.000 1.070 120 F HN 0.292 nan 8.300 nan 0.000 0.549 121 Q N -0.351 119.502 119.800 0.087 0.000 2.389 121 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 121 Q C 1.882 177.897 176.000 0.025 0.000 0.944 121 Q CA 1.300 57.131 55.803 0.046 0.000 0.908 121 Q CB 0.196 28.946 28.738 0.019 0.000 1.002 121 Q HN 0.510 nan 8.270 nan 0.000 0.493 122 V N -4.517 115.402 119.914 0.008 0.000 3.502 122 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 122 V C 0.718 176.833 176.094 0.035 0.000 1.461 122 V CA -0.154 62.154 62.300 0.013 0.000 1.029 122 V CB 0.033 31.855 31.823 -0.001 0.000 0.843 122 V HN 0.061 nan 8.190 nan 0.000 0.438 123 A N 0.833 123.677 122.820 0.040 0.000 2.498 123 A HA 0.546 4.866 4.320 -0.000 0.000 0.239 123 A C 0.860 178.514 177.584 0.117 0.000 1.068 123 A CA 0.104 52.204 52.037 0.105 0.000 0.766 123 A CB 0.212 19.268 19.000 0.092 0.000 1.003 123 A HN 0.516 nan 8.150 nan 0.000 0.497 124 L N 0.643 121.961 121.223 0.158 0.000 2.567 124 L HA 0.335 4.675 4.340 -0.000 0.000 0.225 124 L C 0.916 177.779 176.870 -0.011 0.000 1.119 124 L CA 0.798 55.676 54.840 0.062 0.000 0.871 124 L CB -0.326 41.754 42.059 0.034 0.000 1.036 124 L HN 0.815 nan 8.230 nan 0.000 0.459 125 A N -0.335 122.489 122.820 0.006 0.000 2.589 125 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 125 A C -1.353 176.257 177.584 0.043 0.000 1.062 125 A CA -0.377 51.583 52.037 -0.128 0.000 0.686 125 A CB 1.849 20.532 19.000 -0.529 0.000 1.282 125 A HN -0.199 nan 8.150 nan 0.000 0.404 126 V N 0.860 120.816 119.914 0.070 0.000 2.686 126 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 126 V C 0.340 176.527 176.094 0.156 0.000 1.065 126 V CA -0.245 62.167 62.300 0.187 0.000 0.894 126 V CB 1.834 33.814 31.823 0.260 0.000 1.004 126 V HN 1.641 nan 8.190 nan 0.000 0.424 127 A N 2.889 125.831 122.820 0.203 0.000 2.302 127 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 127 A C -0.390 177.301 177.584 0.178 0.000 1.235 127 A CA -0.038 52.103 52.037 0.174 0.000 0.876 127 A CB 0.116 19.237 19.000 0.202 0.000 1.133 127 A HN 0.764 nan 8.150 nan 0.000 0.533 128 D N 2.190 122.667 120.400 0.128 0.000 2.502 128 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 128 D C 0.650 177.003 176.300 0.089 0.000 1.092 128 D CA -0.469 53.596 54.000 0.108 0.000 0.839 128 D CB 1.090 41.937 40.800 0.078 0.000 1.264 128 D HN 0.538 nan 8.370 nan 0.000 0.511 129 N N 1.554 120.308 118.700 0.090 0.000 2.550 129 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 129 N C 0.731 176.273 175.510 0.053 0.000 1.110 129 N CA 0.320 53.415 53.050 0.075 0.000 0.912 129 N CB -0.072 38.460 38.487 0.075 0.000 0.968 129 N HN 0.194 nan 8.380 nan 0.000 0.448 130 S N -1.164 114.565 115.700 0.048 0.000 2.743 130 S HA 0.209 4.679 4.470 -0.000 0.000 0.230 130 S C 0.186 174.802 174.600 0.027 0.000 0.950 130 S CA -0.530 57.690 58.200 0.034 0.000 0.976 130 S CB -0.044 63.174 63.200 0.031 0.000 0.779 130 S HN 0.045 nan 8.310 nan 0.000 0.487 131 K N 0.646 121.063 120.400 0.029 0.000 2.395 131 K HA 0.365 4.685 4.320 -0.000 0.000 0.245 131 K C -0.230 176.378 176.600 0.014 0.000 1.017 131 K CA -0.741 55.558 56.287 0.020 0.000 0.852 131 K CB 0.965 33.478 32.500 0.022 0.000 1.311 131 K HN -0.058 nan 8.250 nan 0.000 0.452 132 D N 0.248 120.650 120.400 0.003 0.000 2.219 132 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 132 D C 0.217 176.510 176.300 -0.012 0.000 0.970 132 D CA 1.157 55.154 54.000 -0.006 0.000 0.851 132 D CB 0.452 41.245 40.800 -0.012 0.000 0.943 132 D HN 0.036 nan 8.370 nan 0.000 0.488 133 V N 1.800 121.708 119.914 -0.009 0.000 2.349 133 V HA 0.126 4.246 4.120 -0.000 0.000 0.284 133 V C 0.482 176.583 176.094 0.013 0.000 1.014 133 V CA -0.532 61.758 62.300 -0.018 0.000 0.826 133 V CB 2.192 33.995 31.823 -0.033 0.000 1.009 133 V HN -0.243 nan 8.190 nan 0.000 0.431 134 V N 4.408 124.343 119.914 0.034 0.000 2.836 134 V HA 0.611 4.731 4.120 -0.000 0.000 0.368 134 V C 0.735 176.912 176.094 0.138 0.000 1.452 134 V CA 0.348 62.702 62.300 0.090 0.000 1.586 134 V CB -0.386 31.506 31.823 0.114 0.000 1.436 134 V HN 0.909 nan 8.190 nan 0.000 0.541 135 A N 0.989 123.868 122.820 0.097 0.000 2.515 135 A HA 0.994 5.314 4.320 -0.000 0.000 0.296 135 A C -0.571 177.055 177.584 0.071 0.000 1.094 135 A CA -0.250 51.865 52.037 0.130 0.000 0.718 135 A CB 2.004 21.046 19.000 0.069 0.000 1.307 135 A HN 0.791 nan 8.150 nan 0.000 0.408 136 A N 0.626 123.492 122.820 0.078 0.000 2.374 136 A HA 0.723 5.043 4.320 -0.000 0.000 0.305 136 A C -0.766 176.719 177.584 -0.165 0.000 1.053 136 A CA -0.354 51.643 52.037 -0.066 0.000 0.726 136 A CB 1.151 20.151 19.000 -0.000 0.000 1.229 136 A HN 1.494 nan 8.150 nan 0.000 0.431 137 M N 2.162 121.559 119.600 -0.338 0.000 2.364 137 M HA 0.702 5.182 4.480 -0.000 0.000 0.334 137 M C -2.110 173.867 176.300 -0.538 0.000 1.107 137 M CA -0.243 54.897 55.300 -0.268 0.000 0.988 137 M CB 1.065 33.581 32.600 -0.140 0.000 1.673 137 M HN 0.511 nan 8.290 nan 0.000 0.441 138 Y N 5.739 126.039 120.300 -0.000 0.000 2.805 138 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 138 Y C -2.181 173.669 175.900 -0.085 0.000 1.012 138 Y CA -1.704 56.351 58.100 -0.075 0.000 1.262 138 Y CB 0.447 38.867 38.460 -0.068 0.000 1.100 138 Y HN 0.627 nan 8.280 nan 0.000 0.559 139 P HA -0.068 nan 4.420 nan 0.000 0.220 139 P C 0.871 178.208 177.300 0.063 0.000 1.152 139 P CA 1.399 64.514 63.100 0.025 0.000 0.812 139 P CB 0.701 32.412 31.700 0.018 0.000 0.792 140 E N -1.699 118.500 120.200 -0.001 0.000 2.414 140 E HA 0.221 4.571 4.350 -0.000 0.000 0.208 140 E C 1.944 178.493 176.600 -0.085 0.000 0.820 140 E CA 0.520 56.923 56.400 0.005 0.000 1.143 140 E CB -0.818 28.883 29.700 0.002 0.000 1.150 140 E HN -0.034 nan 8.360 nan 0.000 0.540 141 A N 1.012 123.678 122.820 -0.257 0.000 1.915 141 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 141 A C 1.607 178.908 177.584 -0.472 0.000 1.198 141 A CA 1.776 53.501 52.037 -0.522 0.000 0.647 141 A CB -0.842 17.558 19.000 -1.000 0.000 0.825 141 A HN 0.254 nan 8.150 nan 0.000 0.456 142 F N -1.093 118.912 119.950 0.090 0.000 2.688 142 F HA 0.275 4.802 4.527 -0.000 0.000 0.310 142 F C 0.660 176.523 175.800 0.105 0.000 1.098 142 F CA -0.475 57.568 58.000 0.071 0.000 1.228 142 F CB 0.271 39.292 39.000 0.035 0.000 1.042 142 F HN -0.031 nan 8.300 nan 0.000 0.557 143 K N 1.380 121.909 120.400 0.215 0.000 2.472 143 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 143 K C 1.244 177.976 176.600 0.220 0.000 1.028 143 K CA 1.267 57.700 56.287 0.243 0.000 1.045 143 K CB 0.293 32.935 32.500 0.236 0.000 0.902 143 K HN 0.444 nan 8.250 nan 0.000 0.478 144 G N 3.808 112.756 108.800 0.247 0.000 2.284 144 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.230 144 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.230 144 G C 0.399 175.398 174.900 0.164 0.000 1.021 144 G CA 0.157 45.375 45.100 0.196 0.000 0.619 144 G HN 0.799 nan 8.290 nan 0.000 0.510 145 I N 0.010 120.682 120.570 0.169 0.000 3.194 145 I HA 0.638 4.808 4.170 -0.000 0.000 0.283 145 I C 0.690 176.878 176.117 0.118 0.000 1.199 145 I CA 0.120 61.497 61.300 0.129 0.000 1.328 145 I CB 0.600 38.675 38.000 0.125 0.000 1.404 145 I HN 0.077 nan 8.210 nan 0.000 0.618 146 T N 2.380 116.980 114.554 0.077 0.000 2.913 146 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 146 T C 0.879 175.607 174.700 0.045 0.000 1.008 146 T CA -0.543 61.590 62.100 0.056 0.000 1.067 146 T CB 1.055 69.939 68.868 0.027 0.000 0.996 146 T HN 0.557 nan 8.240 nan 0.000 0.513 147 L N 2.845 124.086 121.223 0.031 0.000 2.079 147 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 147 L C 2.416 179.283 176.870 -0.004 0.000 1.081 147 L CA 1.888 56.737 54.840 0.016 0.000 0.752 147 L CB -0.795 41.233 42.059 -0.051 0.000 0.896 147 L HN 0.855 nan 8.230 nan 0.000 0.433 148 E N -1.337 118.850 120.200 -0.020 0.000 2.106 148 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 148 E C 1.980 178.567 176.600 -0.021 0.000 0.984 148 E CA 0.939 57.321 56.400 -0.030 0.000 0.806 148 E CB -0.008 29.671 29.700 -0.034 0.000 0.750 148 E HN 0.631 nan 8.360 nan 0.000 0.458 149 Q N 0.382 120.176 119.800 -0.009 0.000 2.123 149 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 149 Q C 2.450 178.431 176.000 -0.032 0.000 0.966 149 Q CA 1.109 56.906 55.803 -0.010 0.000 0.845 149 Q CB -0.118 28.627 28.738 0.011 0.000 0.907 149 Q HN 0.337 nan 8.270 nan 0.000 0.439 150 L N 0.545 121.749 121.223 -0.031 0.000 2.012 150 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 150 L C 2.222 179.040 176.870 -0.087 0.000 1.073 150 L CA 1.874 56.663 54.840 -0.085 0.000 0.748 150 L CB -0.361 41.678 42.059 -0.032 0.000 0.891 150 L HN 0.137 nan 8.230 nan 0.000 0.431 151 A N -0.721 122.080 122.820 -0.032 0.000 1.968 151 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 151 A C 2.337 179.893 177.584 -0.048 0.000 1.169 151 A CA 1.357 53.378 52.037 -0.026 0.000 0.638 151 A CB -0.821 18.169 19.000 -0.017 0.000 0.812 151 A HN 0.592 nan 8.150 nan 0.000 0.446 152 A N -0.397 122.396 122.820 -0.045 0.000 1.935 152 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 152 A C 1.533 179.092 177.584 -0.042 0.000 1.178 152 A CA 1.491 53.504 52.037 -0.040 0.000 0.640 152 A CB -0.125 18.858 19.000 -0.029 0.000 0.825 152 A HN 0.385 nan 8.150 nan 0.000 0.447 153 D N -0.745 119.623 120.400 -0.052 0.000 2.366 153 D HA 0.228 4.868 4.640 -0.000 0.000 0.205 153 D C 0.428 176.683 176.300 -0.076 0.000 1.022 153 D CA 0.294 54.266 54.000 -0.047 0.000 0.868 153 D CB 0.250 41.034 40.800 -0.027 0.000 0.953 153 D HN 0.356 nan 8.370 nan 0.000 0.514 154 L N -0.064 121.073 121.223 -0.144 0.000 2.322 154 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 154 L C 0.077 176.837 176.870 -0.183 0.000 1.012 154 L CA -0.433 54.281 54.840 -0.210 0.000 0.815 154 L CB 2.125 43.914 42.059 -0.449 0.000 1.295 154 L HN -0.312 nan 8.230 nan 0.000 0.438 155 T N 1.045 115.484 114.554 -0.191 0.000 2.900 155 T HA 0.577 4.927 4.350 -0.000 0.000 0.303 155 T C -0.584 173.855 174.700 -0.434 0.000 1.142 155 T CA -0.457 61.448 62.100 -0.325 0.000 1.007 155 T CB 2.107 70.721 68.868 -0.422 0.000 1.156 155 T HN 0.266 nan 8.240 nan 0.000 0.490 156 I N 2.217 122.493 120.570 -0.490 0.000 2.359 156 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 156 I C -1.086 174.701 176.117 -0.551 0.000 0.987 156 I CA -0.728 60.353 61.300 -0.365 0.000 1.225 156 I CB 0.933 38.798 38.000 -0.225 0.000 1.366 156 I HN 0.577 nan 8.210 nan 0.000 0.466 157 Y N 6.184 126.430 120.300 -0.091 0.000 2.393 157 Y HA 0.582 5.132 4.550 -0.000 0.000 0.341 157 Y C -0.501 175.467 175.900 0.115 0.000 0.988 157 Y CA -0.856 57.223 58.100 -0.035 0.000 1.078 157 Y CB 1.887 40.240 38.460 -0.179 0.000 1.203 157 Y HN 0.343 nan 8.280 nan 0.000 0.453 158 L N 4.830 126.249 121.223 0.327 0.000 2.381 158 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 158 L C -1.879 175.227 176.870 0.394 0.000 0.988 158 L CA -0.939 54.103 54.840 0.336 0.000 0.824 158 L CB 1.137 43.289 42.059 0.154 0.000 1.263 158 L HN 0.611 nan 8.230 nan 0.000 0.410 159 Y N 3.692 124.145 120.300 0.255 0.000 2.446 159 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 159 Y C -0.948 174.966 175.900 0.025 0.000 0.984 159 Y CA -0.393 57.762 58.100 0.092 0.000 1.058 159 Y CB 2.061 40.455 38.460 -0.110 0.000 1.220 159 Y HN 0.669 nan 8.280 nan 0.000 0.455 160 S N 2.437 117.637 115.700 -0.834 0.000 2.547 160 S HA 0.300 4.770 4.470 -0.000 0.000 0.281 160 S C 0.336 174.410 174.600 -0.876 0.000 1.118 160 S CA -0.087 57.736 58.200 -0.628 0.000 0.947 160 S CB 1.115 64.158 63.200 -0.262 0.000 1.053 160 S HN 0.935 nan 8.310 nan 0.000 0.482 161 S N 3.348 118.736 115.700 -0.520 0.000 2.423 161 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 161 S C 0.849 175.341 174.600 -0.181 0.000 1.014 161 S CA 0.496 58.532 58.200 -0.273 0.000 0.965 161 S CB -0.300 62.873 63.200 -0.045 0.000 0.785 161 S HN 1.030 nan 8.310 nan 0.000 0.495 162 A N 1.097 123.820 122.820 -0.160 0.000 2.311 162 A HA 0.853 5.173 4.320 -0.000 0.000 0.334 162 A C 0.263 177.783 177.584 -0.106 0.000 1.139 162 A CA -0.459 51.519 52.037 -0.099 0.000 0.830 162 A CB 0.724 19.687 19.000 -0.063 0.000 1.234 162 A HN 0.779 nan 8.150 nan 0.000 0.483 163 A N 0.478 123.256 122.820 -0.070 0.000 2.483 163 A HA 0.536 4.856 4.320 -0.000 0.000 0.238 163 A C -0.223 177.330 177.584 -0.051 0.000 1.070 163 A CA 0.195 52.197 52.037 -0.059 0.000 0.770 163 A CB -0.247 18.731 19.000 -0.037 0.000 1.008 163 A HN 0.781 nan 8.150 nan 0.000 0.497 164 L N 1.489 122.685 121.223 -0.046 0.000 2.346 164 L HA 0.560 4.900 4.340 -0.000 0.000 0.274 164 L C 0.675 177.531 176.870 -0.022 0.000 1.007 164 L CA -0.574 54.245 54.840 -0.034 0.000 0.818 164 L CB 2.303 44.342 42.059 -0.035 0.000 1.284 164 L HN 0.897 nan 8.230 nan 0.000 0.424 165 T N -1.397 113.147 114.554 -0.017 0.000 2.895 165 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 165 T C -0.147 174.546 174.700 -0.012 0.000 1.014 165 T CA -0.803 61.289 62.100 -0.013 0.000 1.037 165 T CB 1.597 70.459 68.868 -0.010 0.000 1.006 165 T HN 0.556 nan 8.240 nan 0.000 0.468 166 E N 1.796 121.990 120.200 -0.011 0.000 2.966 166 E HA 0.251 4.601 4.350 -0.000 0.000 0.254 166 E C 1.423 178.015 176.600 -0.013 0.000 0.923 166 E CA 1.584 57.977 56.400 -0.013 0.000 0.960 166 E CB -0.868 28.825 29.700 -0.012 0.000 0.901 166 E HN 1.374 nan 8.360 nan 0.000 0.525 167 G N 4.410 113.200 108.800 -0.017 0.000 2.176 167 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 167 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 167 G C 0.754 175.646 174.900 -0.013 0.000 0.979 167 G CA 0.290 45.379 45.100 -0.018 0.000 0.641 167 G HN 0.605 nan 8.290 nan 0.000 0.530 168 D N -0.252 120.142 120.400 -0.010 0.000 2.218 168 D HA 0.104 4.744 4.640 -0.000 0.000 0.204 168 D C 1.213 177.514 176.300 0.002 0.000 0.976 168 D CA 1.505 55.503 54.000 -0.003 0.000 0.853 168 D CB 0.223 41.019 40.800 -0.006 0.000 0.939 168 D HN 0.425 nan 8.370 nan 0.000 0.481 169 V N 1.528 121.438 119.914 -0.006 0.000 2.588 169 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 169 V C -0.359 175.711 176.094 -0.040 0.000 1.042 169 V CA -0.834 61.463 62.300 -0.005 0.000 0.877 169 V CB 2.864 34.691 31.823 0.006 0.000 0.996 169 V HN -0.130 nan 8.190 nan 0.000 0.425 170 I N 4.667 125.200 120.570 -0.061 0.000 2.362 170 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 170 I C -0.030 175.940 176.117 -0.245 0.000 0.994 170 I CA -0.595 60.602 61.300 -0.170 0.000 1.158 170 I CB 1.790 39.663 38.000 -0.212 0.000 1.315 170 I HN 0.256 nan 8.210 nan 0.000 0.451 171 V N 6.788 126.535 119.914 -0.279 0.000 2.432 171 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 171 V C 0.190 175.976 176.094 -0.514 0.000 1.043 171 V CA -0.499 61.630 62.300 -0.285 0.000 0.925 171 V CB 0.703 32.416 31.823 -0.183 0.000 0.985 171 V HN 0.523 nan 8.190 nan 0.000 0.466 172 H N 5.132 123.841 119.070 -0.601 0.000 2.504 172 H HA 0.432 4.988 4.556 -0.000 0.000 0.322 172 H C -0.775 174.210 175.328 -0.572 0.000 1.055 172 H CA -0.611 54.968 56.048 -0.782 0.000 1.231 172 H CB 2.111 30.842 29.762 -1.718 0.000 1.417 172 H HN 0.385 nan 8.280 nan 0.000 0.472 173 L N 3.867 124.811 121.223 -0.465 0.000 2.313 173 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 173 L C -0.290 176.283 176.870 -0.495 0.000 1.013 173 L CA -0.319 54.215 54.840 -0.510 0.000 0.816 173 L CB 1.302 42.873 42.059 -0.813 0.000 1.236 173 L HN 0.551 nan 8.230 nan 0.000 0.419 174 E N 4.696 124.764 120.200 -0.220 0.000 2.145 174 E HA 0.445 4.795 4.350 -0.000 0.000 0.262 174 E C -1.336 175.215 176.600 -0.081 0.000 0.883 174 E CA -0.635 55.706 56.400 -0.098 0.000 0.748 174 E CB 2.193 31.935 29.700 0.071 0.000 1.140 174 E HN 0.344 nan 8.360 nan 0.000 0.417 175 V N 3.213 123.093 119.914 -0.056 0.000 2.384 175 V HA 0.167 4.287 4.120 -0.000 0.000 0.287 175 V C 0.126 176.311 176.094 0.151 0.000 1.020 175 V CA -0.689 61.654 62.300 0.073 0.000 0.850 175 V CB 1.467 33.388 31.823 0.163 0.000 0.987 175 V HN 0.650 nan 8.190 nan 0.000 0.436 176 E N 4.953 125.185 120.200 0.054 0.000 2.259 176 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 176 E C -0.818 175.885 176.600 0.172 0.000 1.027 176 E CA -0.322 56.061 56.400 -0.027 0.000 0.838 176 E CB 0.738 30.299 29.700 -0.232 0.000 1.066 176 E HN 0.971 nan 8.360 nan 0.000 0.401 177 H N -0.238 119.007 119.070 0.292 0.000 2.990 177 H HA 0.365 4.921 4.556 -0.000 0.000 0.336 177 H C -1.091 174.275 175.328 0.063 0.000 1.306 177 H CA -0.994 55.224 56.048 0.282 0.000 1.118 177 H CB 0.184 30.041 29.762 0.158 0.000 1.856 177 H HN 0.159 nan 8.280 nan 0.000 0.538 178 V N 1.553 121.403 119.914 -0.107 0.000 2.694 178 V HA -0.003 4.117 4.120 -0.000 0.000 0.306 178 V C 1.134 177.221 176.094 -0.011 0.000 1.054 178 V CA 0.022 62.064 62.300 -0.431 0.000 1.161 178 V CB 0.126 31.767 31.823 -0.303 0.000 0.916 178 V HN 0.764 nan 8.190 nan 0.000 0.490 179 R N 7.185 127.636 120.500 -0.081 0.000 2.502 179 R HA 0.071 4.411 4.340 -0.000 0.000 0.292 179 R C -2.146 174.201 176.300 0.079 0.000 0.998 179 R CA -1.003 55.116 56.100 0.032 0.000 1.056 179 R CB 0.399 30.706 30.300 0.012 0.000 0.939 179 R HN 0.548 nan 8.270 nan 0.000 0.411 180 P HA 0.026 nan 4.420 nan 0.000 0.276 180 P C 0.004 177.354 177.300 0.083 0.000 1.264 180 P CA -0.103 63.063 63.100 0.109 0.000 0.769 180 P CB 1.440 33.212 31.700 0.120 0.000 0.840 181 T N -0.414 114.192 114.554 0.087 0.000 3.067 181 T HA -0.024 4.326 4.350 -0.000 0.000 0.257 181 T C 1.510 176.290 174.700 0.133 0.000 1.105 181 T CA 0.119 62.267 62.100 0.079 0.000 1.104 181 T CB -0.907 67.997 68.868 0.061 0.000 0.925 181 T HN 0.291 nan 8.240 nan 0.000 0.498 182 F N 2.493 122.429 119.950 -0.024 0.000 2.250 182 F HA -0.075 4.452 4.527 -0.000 0.000 0.301 182 F C 0.810 176.585 175.800 -0.043 0.000 1.077 182 F CA 0.614 58.596 58.000 -0.030 0.000 1.348 182 F CB 0.077 39.056 39.000 -0.034 0.000 1.040 182 F HN 0.089 nan 8.300 nan 0.000 0.509 183 D N 0.271 120.618 120.400 -0.088 0.000 2.395 183 D HA 0.005 4.645 4.640 -0.000 0.000 0.226 183 D C 0.132 176.324 176.300 -0.180 0.000 1.146 183 D CA 0.261 54.122 54.000 -0.231 0.000 0.830 183 D CB -0.094 40.606 40.800 -0.166 0.000 0.958 183 D HN 0.352 nan 8.370 nan 0.000 0.501 184 D N 0.056 120.388 120.400 -0.114 0.000 2.388 184 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 184 D C 0.266 176.500 176.300 -0.109 0.000 1.133 184 D CA 0.178 54.122 54.000 -0.092 0.000 0.831 184 D CB 0.430 41.215 40.800 -0.025 0.000 0.962 184 D HN 0.058 nan 8.370 nan 0.000 0.502 185 S N -1.437 114.158 115.700 -0.176 0.000 2.567 185 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 185 S C -0.658 173.818 174.600 -0.207 0.000 1.152 185 S CA -0.975 57.150 58.200 -0.126 0.000 0.835 185 S CB 0.983 64.188 63.200 0.009 0.000 1.115 185 S HN -0.127 nan 8.310 nan 0.000 0.459 186 F N 1.463 121.380 119.950 -0.056 0.000 2.375 186 F HA 0.481 5.008 4.527 -0.000 0.000 0.313 186 F C 1.567 177.336 175.800 -0.051 0.000 1.176 186 F CA -0.242 57.720 58.000 -0.063 0.000 1.142 186 F CB 0.585 39.566 39.000 -0.032 0.000 1.275 186 F HN 0.566 nan 8.300 nan 0.000 0.544 187 T N 3.580 118.239 114.554 0.176 0.000 2.916 187 T HA 0.127 4.477 4.350 -0.000 0.000 0.303 187 T C -2.208 172.570 174.700 0.130 0.000 1.025 187 T CA -0.888 61.278 62.100 0.111 0.000 1.142 187 T CB 0.047 68.969 68.868 0.090 0.000 0.947 187 T HN 0.238 nan 8.240 nan 0.000 0.544 188 P HA 0.121 nan 4.420 nan 0.000 0.268 188 P C -0.297 177.069 177.300 0.110 0.000 1.204 188 P CA -0.206 62.947 63.100 0.088 0.000 0.768 188 P CB 0.562 32.290 31.700 0.047 0.000 0.842 189 V N 3.925 123.908 119.914 0.116 0.000 3.023 189 V HA 0.146 4.266 4.120 -0.000 0.000 0.384 189 V C -0.309 175.967 176.094 0.304 0.000 1.289 189 V CA 0.004 62.403 62.300 0.164 0.000 1.383 189 V CB -2.278 29.577 31.823 0.054 0.000 1.388 189 V HN 0.558 nan 8.190 nan 0.000 0.551 190 Y N 0.000 120.304 120.300 0.007 0.000 2.660 190 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 190 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 190 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758