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 3huh_1_D DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QQEMEFEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIMSIY IRDPDGNLIE ISQY 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.109 176.117 -0.014 0.000 1.063 20 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 20 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 21 I N 4.879 125.440 120.570 -0.015 0.000 2.353 21 I HA 0.228 4.398 4.170 0.000 0.000 0.293 21 I C 1.148 177.254 176.117 -0.018 0.000 0.992 21 I CA 0.157 61.445 61.300 -0.019 0.000 1.268 21 I CB 1.333 39.321 38.000 -0.020 0.000 1.387 21 I HN 0.627 nan 8.210 nan 0.000 0.478 22 D N 5.405 125.792 120.400 -0.022 0.000 2.259 22 D HA 0.085 4.725 4.640 0.000 0.000 0.216 22 D C 0.612 176.900 176.300 -0.021 0.000 0.961 22 D CA 0.818 54.806 54.000 -0.020 0.000 0.878 22 D CB 0.789 41.575 40.800 -0.022 0.000 1.009 22 D HN 0.687 nan 8.370 nan 0.000 0.490 23 R N -1.313 119.170 120.500 -0.027 0.000 2.764 23 R HA 0.367 4.707 4.340 0.000 0.000 0.276 23 R C -1.294 174.981 176.300 -0.041 0.000 1.021 23 R CA -0.834 55.251 56.100 -0.026 0.000 0.870 23 R CB 0.212 30.498 30.300 -0.024 0.000 1.293 23 R HN -0.098 nan 8.270 nan 0.000 0.469 24 I N 1.071 121.619 120.570 -0.037 0.000 2.365 24 I HA 0.114 4.284 4.170 0.000 0.000 0.291 24 I C 0.298 176.368 176.117 -0.077 0.000 1.004 24 I CA 0.031 61.295 61.300 -0.060 0.000 1.311 24 I CB 1.575 39.559 38.000 -0.026 0.000 1.401 24 I HN 0.806 nan 8.210 nan 0.000 0.491 25 D N 3.199 123.514 120.400 -0.142 0.000 2.338 25 D HA 0.027 4.667 4.640 0.000 0.000 0.224 25 D C -0.070 176.199 176.300 -0.053 0.000 0.967 25 D CA 0.918 54.851 54.000 -0.112 0.000 0.896 25 D CB 0.438 41.179 40.800 -0.098 0.000 1.028 25 D HN 0.742 nan 8.370 nan 0.000 0.493 26 H N -2.535 116.494 119.070 -0.067 0.000 2.887 26 H HA 0.528 5.084 4.556 0.000 0.000 0.290 26 H C -1.556 173.767 175.328 -0.009 0.000 1.429 26 H CA -1.177 54.838 56.048 -0.054 0.000 1.137 26 H CB 0.431 30.132 29.762 -0.102 0.000 1.824 26 H HN -0.016 nan 8.280 nan 0.000 0.520 27 L N -1.760 119.592 121.223 0.214 0.000 2.671 27 L HA 0.850 5.190 4.340 0.000 0.000 0.259 27 L C -1.691 175.263 176.870 0.139 0.000 1.021 27 L CA -1.194 53.727 54.840 0.136 0.000 0.871 27 L CB 1.597 43.703 42.059 0.079 0.000 1.472 27 L HN 0.570 nan 8.230 nan 0.000 0.410 28 V N 1.838 121.785 119.914 0.056 0.000 2.459 28 V HA 0.566 4.687 4.120 0.000 0.000 0.295 28 V C -0.245 175.829 176.094 -0.035 0.000 1.029 28 V CA -0.400 61.873 62.300 -0.046 0.000 0.874 28 V CB 1.550 33.236 31.823 -0.229 0.000 0.985 28 V HN 0.638 nan 8.190 nan 0.000 0.438 29 L N 3.749 124.965 121.223 -0.012 0.000 2.307 29 L HA 0.530 4.870 4.340 0.000 0.000 0.284 29 L C 0.145 177.038 176.870 0.038 0.000 1.023 29 L CA -0.238 54.621 54.840 0.032 0.000 0.810 29 L CB 2.082 44.181 42.059 0.065 0.000 1.231 29 L HN 0.587 nan 8.230 nan 0.000 0.423 30 T N 3.316 117.902 114.554 0.054 0.000 2.744 30 T HA 0.468 4.818 4.350 0.000 0.000 0.291 30 T C -0.107 174.639 174.700 0.077 0.000 0.957 30 T CA -0.422 61.729 62.100 0.086 0.000 1.002 30 T CB 1.223 70.139 68.868 0.080 0.000 0.919 30 T HN 0.400 nan 8.240 nan 0.000 0.468 31 V N 0.888 120.852 119.914 0.085 0.000 3.046 31 V HA 0.695 4.815 4.120 0.000 0.000 0.316 31 V C 1.230 177.355 176.094 0.051 0.000 1.104 31 V CA -0.743 61.600 62.300 0.072 0.000 1.006 31 V CB 1.741 33.622 31.823 0.097 0.000 1.058 31 V HN 0.676 nan 8.190 nan 0.000 0.440 32 S N 0.560 116.283 115.700 0.038 0.000 2.371 32 S HA -0.051 4.419 4.470 0.000 0.000 0.224 32 S C 0.551 175.168 174.600 0.027 0.000 1.029 32 S CA 1.760 59.974 58.200 0.024 0.000 0.978 32 S CB -0.418 62.790 63.200 0.014 0.000 0.833 32 S HN 1.063 nan 8.310 nan 0.000 0.466 33 D N -0.839 119.585 120.400 0.040 0.000 2.479 33 D HA 0.360 5.000 4.640 0.000 0.000 0.246 33 D C 0.765 177.107 176.300 0.069 0.000 1.336 33 D CA -0.359 53.667 54.000 0.044 0.000 0.967 33 D CB 0.564 41.385 40.800 0.035 0.000 1.275 33 D HN 0.128 nan 8.370 nan 0.000 0.577 34 I N 1.523 122.138 120.570 0.074 0.000 2.208 34 I HA -0.263 3.907 4.170 0.000 0.000 0.245 34 I C 1.956 178.137 176.117 0.107 0.000 1.097 34 I CA 0.940 62.300 61.300 0.100 0.000 1.363 34 I CB -0.102 37.955 38.000 0.096 0.000 1.051 34 I HN 0.389 nan 8.210 nan 0.000 0.413 35 S N 0.130 115.880 115.700 0.083 0.000 2.359 35 S HA -0.193 4.277 4.470 0.000 0.000 0.224 35 S C 2.027 176.684 174.600 0.094 0.000 1.035 35 S CA 2.063 60.311 58.200 0.081 0.000 1.018 35 S CB -0.437 62.798 63.200 0.058 0.000 0.876 35 S HN 0.482 nan 8.310 nan 0.000 0.448 36 T N 1.828 116.433 114.554 0.086 0.000 2.746 36 T HA -0.087 4.264 4.350 0.000 0.000 0.267 36 T C 2.071 176.854 174.700 0.139 0.000 1.039 36 T CA 1.693 63.846 62.100 0.088 0.000 1.142 36 T CB -0.692 68.210 68.868 0.057 0.000 0.866 36 T HN 0.421 nan 8.240 nan 0.000 0.444 37 T N 2.135 116.789 114.554 0.166 0.000 2.746 37 T HA 0.032 4.382 4.350 0.000 0.000 0.267 37 T C 1.974 176.904 174.700 0.385 0.000 1.039 37 T CA 0.874 63.144 62.100 0.283 0.000 1.142 37 T CB -0.398 68.634 68.868 0.274 0.000 0.866 37 T HN 0.313 nan 8.240 nan 0.000 0.444 38 I N 0.755 121.484 120.570 0.266 0.000 2.226 38 I HA -0.205 3.965 4.170 0.000 0.000 0.245 38 I C 2.740 178.979 176.117 0.204 0.000 1.100 38 I CA 1.356 62.804 61.300 0.246 0.000 1.374 38 I CB -0.313 37.789 38.000 0.170 0.000 1.057 38 I HN 0.182 nan 8.210 nan 0.000 0.413 39 R N 0.025 120.620 120.500 0.158 0.000 2.091 39 R HA -0.216 4.124 4.340 0.000 0.000 0.238 39 R C 2.331 178.678 176.300 0.078 0.000 1.136 39 R CA 1.825 57.986 56.100 0.102 0.000 0.959 39 R CB -0.633 29.720 30.300 0.087 0.000 0.856 39 R HN 0.266 nan 8.270 nan 0.000 0.437 40 F N 0.514 120.441 119.950 -0.038 0.000 2.075 40 F HA -0.222 4.305 4.527 0.000 0.000 0.297 40 F C 1.774 177.401 175.800 -0.288 0.000 1.113 40 F CA 1.423 59.315 58.000 -0.181 0.000 1.218 40 F CB -0.385 38.455 39.000 -0.266 0.000 0.984 40 F HN -0.083 nan 8.300 nan 0.000 0.472 41 Y N 0.715 120.972 120.300 -0.071 0.000 2.293 41 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 41 Y C 2.447 178.126 175.900 -0.368 0.000 1.137 41 Y CA 1.691 59.580 58.100 -0.350 0.000 1.202 41 Y CB -0.495 37.915 38.460 -0.082 0.000 0.990 41 Y HN 0.194 nan 8.280 nan 0.000 0.537 42 E N 0.042 120.233 120.200 -0.015 0.000 2.033 42 E HA -0.161 4.189 4.350 0.000 0.000 0.189 42 E C 1.909 178.439 176.600 -0.116 0.000 0.979 42 E CA 1.192 57.586 56.400 -0.010 0.000 0.802 42 E CB -0.119 29.613 29.700 0.053 0.000 0.763 42 E HN 0.596 nan 8.360 nan 0.000 0.449 43 E N 0.481 120.590 120.200 -0.152 0.000 2.107 43 E HA -0.111 4.239 4.350 0.000 0.000 0.191 43 E C 2.155 178.592 176.600 -0.272 0.000 0.982 43 E CA 0.952 57.250 56.400 -0.169 0.000 0.809 43 E CB 0.240 29.865 29.700 -0.125 0.000 0.756 43 E HN 0.061 nan 8.360 nan 0.000 0.459 44 V N 0.999 120.623 119.914 -0.483 0.000 2.403 44 V HA -0.096 4.024 4.120 0.000 0.000 0.239 44 V C 2.060 177.833 176.094 -0.536 0.000 1.041 44 V CA 0.947 62.900 62.300 -0.579 0.000 1.051 44 V CB -0.182 31.034 31.823 -1.012 0.000 0.704 44 V HN 0.206 nan 8.190 nan 0.000 0.472 45 L N 0.592 121.385 121.223 -0.716 0.000 2.558 45 L HA 0.294 4.635 4.340 0.000 0.000 0.225 45 L C 1.721 178.320 176.870 -0.451 0.000 1.128 45 L CA 0.922 55.331 54.840 -0.719 0.000 0.868 45 L CB -0.575 40.688 42.059 -1.326 0.000 1.006 45 L HN 0.642 nan 8.230 nan 0.000 0.454 46 G N -0.042 108.591 108.800 -0.278 0.000 2.153 46 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 46 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 46 G C 0.168 175.184 174.900 0.194 0.000 0.994 46 G CA -0.246 44.832 45.100 -0.037 0.000 0.698 46 G HN 0.097 nan 8.290 nan 0.000 0.521 47 F N 1.033 120.970 119.950 -0.021 0.000 2.435 47 F HA 0.651 5.178 4.527 0.000 0.000 0.316 47 F C 1.114 176.948 175.800 0.057 0.000 1.220 47 F CA -1.136 56.893 58.000 0.048 0.000 1.241 47 F CB 0.998 40.046 39.000 0.079 0.000 1.234 47 F HN 0.012 nan 8.300 nan 0.000 0.569 48 S N 0.040 115.896 115.700 0.261 0.000 2.552 48 S HA 0.687 5.157 4.470 0.000 0.000 0.314 48 S C -0.383 174.301 174.600 0.140 0.000 1.099 48 S CA -0.753 57.539 58.200 0.154 0.000 1.070 48 S CB 1.544 64.800 63.200 0.094 0.000 0.998 48 S HN 0.747 nan 8.310 nan 0.000 0.474 49 A N 2.726 125.626 122.820 0.135 0.000 2.388 49 A HA 0.756 5.076 4.320 0.000 0.000 0.257 49 A C 0.161 177.806 177.584 0.102 0.000 1.095 49 A CA -0.485 51.629 52.037 0.129 0.000 0.791 49 A CB 0.112 19.190 19.000 0.129 0.000 1.029 49 A HN 1.186 nan 8.150 nan 0.000 0.489 50 V N -0.904 119.079 119.914 0.115 0.000 3.114 50 V HA 0.862 4.982 4.120 0.000 0.000 0.308 50 V C -0.386 175.803 176.094 0.158 0.000 1.168 50 V CA -0.588 61.779 62.300 0.112 0.000 1.015 50 V CB 1.633 33.510 31.823 0.091 0.000 1.050 50 V HN 0.778 nan 8.190 nan 0.000 0.433 51 T N 3.922 118.555 114.554 0.131 0.000 2.792 51 T HA 0.806 5.156 4.350 0.000 0.000 0.280 51 T C -0.723 174.066 174.700 0.148 0.000 0.990 51 T CA -0.071 62.087 62.100 0.095 0.000 0.960 51 T CB 0.831 69.716 68.868 0.028 0.000 0.939 51 T HN 0.990 nan 8.240 nan 0.000 0.439 52 F N -0.167 119.765 119.950 -0.030 0.000 2.620 52 F HA 0.709 5.237 4.527 0.000 0.000 0.320 52 F C 0.386 176.139 175.800 -0.078 0.000 1.069 52 F CA -1.570 56.398 58.000 -0.053 0.000 0.953 52 F CB 1.182 40.142 39.000 -0.065 0.000 1.322 52 F HN 0.431 nan 8.300 nan 0.000 0.479 53 K N 1.696 122.083 120.400 -0.021 0.000 3.035 53 K HA -0.361 3.959 4.320 0.000 0.000 0.262 53 K C 0.708 177.179 176.600 -0.214 0.000 1.024 53 K CA 1.358 57.549 56.287 -0.160 0.000 0.748 53 K CB -1.025 31.282 32.500 -0.322 0.000 1.247 53 K HN 0.975 nan 8.250 nan 0.000 0.482 54 Q N -0.937 118.786 119.800 -0.128 0.000 2.905 54 Q HA -0.366 3.974 4.340 0.000 0.000 0.188 54 Q C -0.067 175.864 176.000 -0.115 0.000 2.676 54 Q CA 2.483 58.226 55.803 -0.100 0.000 0.553 54 Q CB -1.008 27.680 28.738 -0.084 0.000 0.513 54 Q HN 0.656 nan 8.270 nan 0.000 0.638 55 N N -0.529 118.059 118.700 -0.185 0.000 2.232 55 N HA 0.261 5.001 4.740 0.000 0.000 0.240 55 N C -0.760 174.646 175.510 -0.173 0.000 1.307 55 N CA -0.186 52.785 53.050 -0.131 0.000 0.859 55 N CB 0.486 38.938 38.487 -0.058 0.000 1.260 55 N HN 0.225 nan 8.380 nan 0.000 0.501 56 R N 0.419 120.669 120.500 -0.416 0.000 2.598 56 R HA 0.480 4.820 4.340 0.000 0.000 0.279 56 R C -0.424 175.680 176.300 -0.328 0.000 0.984 56 R CA -0.764 55.039 56.100 -0.496 0.000 0.999 56 R CB 1.264 30.861 30.300 -1.172 0.000 1.114 56 R HN -0.065 nan 8.270 nan 0.000 0.493 57 K N 0.953 121.340 120.400 -0.021 0.000 2.203 57 K HA 0.694 5.014 4.320 0.000 0.000 0.251 57 K C -0.749 176.043 176.600 0.321 0.000 0.944 57 K CA -0.696 55.681 56.287 0.151 0.000 0.829 57 K CB 2.295 34.877 32.500 0.136 0.000 1.125 57 K HN 0.744 nan 8.250 nan 0.000 0.430 58 A N 2.256 125.258 122.820 0.304 0.000 2.587 58 A HA 0.743 5.063 4.320 0.000 0.000 0.293 58 A C -1.457 176.215 177.584 0.146 0.000 1.087 58 A CA -0.776 51.398 52.037 0.230 0.000 0.692 58 A CB 1.181 20.275 19.000 0.157 0.000 1.291 58 A HN 0.536 nan 8.150 nan 0.000 0.407 59 L N 2.371 123.661 121.223 0.112 0.000 2.316 59 L HA 0.427 4.767 4.340 0.000 0.000 0.280 59 L C -0.846 176.050 176.870 0.043 0.000 1.006 59 L CA -0.615 54.312 54.840 0.145 0.000 0.836 59 L CB 1.379 43.584 42.059 0.244 0.000 1.221 59 L HN 0.500 nan 8.230 nan 0.000 0.418 60 I N 4.227 124.797 120.570 -0.000 0.000 2.428 60 I HA 0.425 4.595 4.170 0.000 0.000 0.289 60 I C -0.224 175.802 176.117 -0.152 0.000 1.019 60 I CA -0.300 60.916 61.300 -0.140 0.000 1.351 60 I CB 0.831 38.775 38.000 -0.093 0.000 1.412 60 I HN 0.403 nan 8.210 nan 0.000 0.513 61 F N 2.267 121.982 119.950 -0.391 0.000 2.650 61 F HA 0.685 5.212 4.527 0.000 0.000 0.310 61 F C 0.338 175.997 175.800 -0.236 0.000 1.112 61 F CA -0.338 57.402 58.000 -0.434 0.000 0.986 61 F CB 0.720 39.065 39.000 -1.091 0.000 1.285 61 F HN 0.786 nan 8.300 nan 0.000 0.440 62 G N 1.664 110.460 108.800 -0.007 0.000 2.672 62 G HA2 0.005 3.965 3.960 0.000 0.000 0.324 62 G HA3 0.005 3.965 3.960 0.000 0.000 0.324 62 G C 0.487 175.288 174.900 -0.165 0.000 1.286 62 G CA 1.085 46.164 45.100 -0.036 0.000 1.004 62 G HN 2.150 nan 8.290 nan 0.000 0.548 63 A N -0.259 122.447 122.820 -0.189 0.000 2.793 63 A HA 0.663 4.983 4.320 0.000 0.000 0.301 63 A C 0.590 178.006 177.584 -0.279 0.000 1.172 63 A CA 0.926 52.848 52.037 -0.191 0.000 0.973 63 A CB 0.220 19.155 19.000 -0.108 0.000 1.164 63 A HN 0.634 nan 8.150 nan 0.000 0.542 64 Q N -0.146 119.337 119.800 -0.528 0.000 2.857 64 Q HA 0.666 5.006 4.340 0.000 0.000 0.319 64 Q C -1.070 174.417 176.000 -0.855 0.000 0.963 64 Q CA -1.053 54.379 55.803 -0.618 0.000 0.770 64 Q CB 2.056 30.409 28.738 -0.641 0.000 1.492 64 Q HN 0.486 nan 8.270 nan 0.000 0.493 65 K N -0.795 119.245 120.400 -0.600 0.000 2.607 65 K HA 0.542 4.863 4.320 0.000 0.000 0.287 65 K C -1.585 174.993 176.600 -0.037 0.000 0.996 65 K CA -0.809 55.245 56.287 -0.389 0.000 0.876 65 K CB 1.149 33.479 32.500 -0.284 0.000 1.496 65 K HN 0.328 nan 8.250 nan 0.000 0.415 66 I N 2.463 123.080 120.570 0.078 0.000 2.410 66 I HA 0.291 4.461 4.170 0.000 0.000 0.286 66 I C -0.849 175.314 176.117 0.078 0.000 1.009 66 I CA -0.806 60.577 61.300 0.139 0.000 1.111 66 I CB 1.170 39.272 38.000 0.170 0.000 1.262 66 I HN 0.626 nan 8.210 nan 0.000 0.443 67 N N 6.669 125.409 118.700 0.067 0.000 2.518 67 N HA 0.521 5.262 4.740 0.000 0.000 0.283 67 N C -0.526 175.062 175.510 0.129 0.000 1.119 67 N CA -0.328 52.799 53.050 0.129 0.000 0.983 67 N CB 2.006 40.567 38.487 0.123 0.000 1.139 67 N HN 0.433 nan 8.380 nan 0.000 0.465 68 L N 2.128 123.483 121.223 0.220 0.000 2.329 68 L HA 0.377 4.717 4.340 0.000 0.000 0.279 68 L C -0.517 176.574 176.870 0.370 0.000 1.014 68 L CA -0.743 54.219 54.840 0.203 0.000 0.814 68 L CB 1.128 43.296 42.059 0.181 0.000 1.257 68 L HN 0.357 nan 8.230 nan 0.000 0.424 69 H N 1.626 120.763 119.070 0.111 0.000 2.529 69 H HA 0.361 4.917 4.556 0.000 0.000 0.348 69 H C -0.801 174.528 175.328 0.002 0.000 1.079 69 H CA -0.611 55.466 56.048 0.048 0.000 1.198 69 H CB 2.015 31.796 29.762 0.032 0.000 1.521 69 H HN 0.484 nan 8.280 nan 0.000 0.514 70 Q N 2.086 121.913 119.800 0.044 0.000 2.230 70 Q HA 0.270 4.610 4.340 0.000 0.000 0.253 70 Q C -0.466 175.513 176.000 -0.035 0.000 0.919 70 Q CA -0.843 54.967 55.803 0.012 0.000 0.908 70 Q CB 1.167 29.899 28.738 -0.010 0.000 1.245 70 Q HN 0.600 nan 8.270 nan 0.000 0.437 71 Q N 1.966 121.760 119.800 -0.010 0.000 2.369 71 Q HA -0.108 4.233 4.340 0.000 0.000 0.295 71 Q C -0.313 175.652 176.000 -0.058 0.000 1.075 71 Q CA 0.624 56.412 55.803 -0.024 0.000 0.941 71 Q CB 0.466 29.200 28.738 -0.007 0.000 1.260 71 Q HN 0.739 nan 8.270 nan 0.000 0.417 72 E N -0.427 119.731 120.200 -0.069 0.000 4.071 72 E HA -0.246 4.104 4.350 0.000 0.000 0.355 72 E C 0.239 176.756 176.600 -0.138 0.000 0.653 72 E CA 1.911 58.262 56.400 -0.082 0.000 1.298 72 E CB -1.457 28.208 29.700 -0.058 0.000 1.712 72 E HN 0.827 nan 8.360 nan 0.000 0.416 73 M N -1.493 117.978 119.600 -0.215 0.000 3.470 73 M HA 0.372 4.853 4.480 0.000 0.000 0.454 73 M C -0.804 175.087 176.300 -0.682 0.000 1.631 73 M CA -0.273 54.794 55.300 -0.388 0.000 0.732 73 M CB 0.654 33.041 32.600 -0.355 0.000 1.454 73 M HN -0.192 nan 8.290 nan 0.000 0.521 74 E N 1.747 121.666 120.200 -0.468 0.000 2.217 74 E HA 0.314 4.664 4.350 0.000 0.000 0.279 74 E C -1.047 175.197 176.600 -0.594 0.000 1.068 74 E CA -0.249 55.837 56.400 -0.523 0.000 0.882 74 E CB 0.555 30.195 29.700 -0.101 0.000 1.039 74 E HN 0.420 nan 8.360 nan 0.000 0.418 75 F N 2.164 121.705 119.950 -0.682 0.000 2.496 75 F HA 0.053 4.580 4.527 0.000 0.000 0.344 75 F C 1.271 177.039 175.800 -0.053 0.000 1.155 75 F CA 0.078 57.885 58.000 -0.322 0.000 1.302 75 F CB 0.546 39.364 39.000 -0.305 0.000 1.159 75 F HN 0.338 nan 8.300 nan 0.000 0.595 76 E N 2.158 122.484 120.200 0.211 0.000 2.235 76 E HA 0.378 4.729 4.350 0.000 0.000 0.265 76 E C -2.097 174.598 176.600 0.157 0.000 0.940 76 E CA -1.970 54.529 56.400 0.165 0.000 0.819 76 E CB 0.737 30.497 29.700 0.100 0.000 1.206 76 E HN 0.393 nan 8.360 nan 0.000 0.409 77 P HA 0.156 nan 4.420 nan 0.000 0.274 77 P C -1.007 176.391 177.300 0.163 0.000 1.246 77 P CA -0.241 62.932 63.100 0.121 0.000 0.795 77 P CB 0.892 32.646 31.700 0.090 0.000 1.006 78 K N -0.931 119.551 120.400 0.136 0.000 2.430 78 K HA 0.743 5.063 4.320 0.000 0.000 0.268 78 K C -0.648 176.008 176.600 0.093 0.000 1.043 78 K CA -1.214 55.163 56.287 0.150 0.000 0.899 78 K CB 0.921 33.539 32.500 0.196 0.000 1.472 78 K HN 0.388 nan 8.250 nan 0.000 0.451 79 A N 0.780 123.647 122.820 0.079 0.000 2.507 79 A HA 0.108 4.428 4.320 0.000 0.000 0.235 79 A C 0.894 178.506 177.584 0.048 0.000 1.070 79 A CA 0.156 52.224 52.037 0.053 0.000 0.768 79 A CB 0.012 19.038 19.000 0.043 0.000 1.011 79 A HN 0.717 nan 8.150 nan 0.000 0.502 80 S N 0.377 116.099 115.700 0.036 0.000 2.402 80 S HA -0.055 4.415 4.470 0.000 0.000 0.229 80 S C 0.940 175.557 174.600 0.028 0.000 1.021 80 S CA 1.386 59.604 58.200 0.030 0.000 0.974 80 S CB -0.170 63.044 63.200 0.023 0.000 0.800 80 S HN 0.627 nan 8.310 nan 0.000 0.484 81 R N 1.119 121.635 120.500 0.028 0.000 2.629 81 R HA 0.278 4.618 4.340 0.000 0.000 0.277 81 R C -3.129 173.189 176.300 0.029 0.000 1.637 81 R CA -1.489 54.626 56.100 0.025 0.000 1.663 81 R CB 1.087 31.398 30.300 0.019 0.000 1.228 81 R HN 0.101 nan 8.270 nan 0.000 0.632 82 P HA -0.005 nan 4.420 nan 0.000 0.261 82 P C -0.804 176.517 177.300 0.035 0.000 1.203 82 P CA 0.526 63.653 63.100 0.045 0.000 0.767 82 P CB 0.890 32.627 31.700 0.062 0.000 0.785 83 T N 5.303 119.877 114.554 0.033 0.000 2.949 83 T HA 0.374 4.724 4.350 0.000 0.000 0.300 83 T C -2.688 172.030 174.700 0.030 0.000 0.988 83 T CA -1.587 60.530 62.100 0.027 0.000 0.993 83 T CB 1.355 70.236 68.868 0.021 0.000 0.984 83 T HN 0.065 nan 8.240 nan 0.000 0.442 84 P HA 0.353 nan 4.420 nan 0.000 0.271 84 P C 1.056 178.369 177.300 0.023 0.000 1.216 84 P CA 0.724 63.842 63.100 0.031 0.000 0.776 84 P CB 0.495 32.210 31.700 0.025 0.000 0.881 85 G N 2.149 110.966 108.800 0.028 0.000 2.159 85 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 85 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 85 G C 0.910 175.824 174.900 0.022 0.000 0.977 85 G CA 0.530 45.641 45.100 0.019 0.000 0.652 85 G HN 0.616 nan 8.290 nan 0.000 0.531 86 S N -0.938 114.779 115.700 0.029 0.000 2.575 86 S HA 0.690 5.160 4.470 0.000 0.000 0.215 86 S C 1.199 175.818 174.600 0.032 0.000 0.966 86 S CA 1.131 59.347 58.200 0.026 0.000 0.911 86 S CB 0.538 63.752 63.200 0.024 0.000 0.780 86 S HN 1.825 nan 8.310 nan 0.000 0.514 87 A N 1.411 124.258 122.820 0.046 0.000 2.316 87 A HA 0.598 4.918 4.320 0.000 0.000 0.284 87 A C -0.350 177.266 177.584 0.054 0.000 1.115 87 A CA -0.457 51.612 52.037 0.052 0.000 0.812 87 A CB 0.516 19.563 19.000 0.078 0.000 1.064 87 A HN 0.303 nan 8.150 nan 0.000 0.489 88 D N 2.226 122.649 120.400 0.038 0.000 2.358 88 D HA 0.471 5.111 4.640 0.000 0.000 0.253 88 D C -1.287 175.012 176.300 -0.001 0.000 1.288 88 D CA -0.023 54.000 54.000 0.039 0.000 0.950 88 D CB 0.382 41.203 40.800 0.035 0.000 1.197 88 D HN 0.426 nan 8.370 nan 0.000 0.550 89 L N 1.573 122.777 121.223 -0.033 0.000 2.342 89 L HA 0.619 4.959 4.340 0.000 0.000 0.271 89 L C -0.155 176.528 176.870 -0.310 0.000 1.008 89 L CA -1.097 53.620 54.840 -0.204 0.000 0.818 89 L CB 2.378 44.248 42.059 -0.315 0.000 1.296 89 L HN 0.337 nan 8.230 nan 0.000 0.427 90 C N 2.370 121.427 119.300 -0.406 0.000 2.369 90 C HA 0.727 5.187 4.460 0.000 0.000 0.322 90 C C -0.704 174.024 174.990 -0.437 0.000 1.258 90 C CA -0.558 58.263 59.018 -0.328 0.000 1.487 90 C CB 0.026 27.666 27.740 -0.167 0.000 2.165 90 C HN 0.571 nan 8.230 nan 0.000 0.483 91 F N 6.221 126.171 119.950 0.001 0.000 2.469 91 F HA 0.624 5.151 4.527 0.000 0.000 0.332 91 F C 0.358 176.171 175.800 0.021 0.000 1.103 91 F CA -1.044 56.968 58.000 0.020 0.000 0.979 91 F CB 1.096 40.099 39.000 0.005 0.000 1.137 91 F HN 0.290 nan 8.300 nan 0.000 0.463 92 I N 1.956 122.681 120.570 0.259 0.000 2.365 92 I HA 0.235 4.406 4.170 0.000 0.000 0.291 92 I C 0.377 176.601 176.117 0.179 0.000 1.004 92 I CA -0.101 61.315 61.300 0.193 0.000 1.311 92 I CB 1.212 39.362 38.000 0.250 0.000 1.401 92 I HN 0.513 nan 8.210 nan 0.000 0.491 93 T N 3.247 117.875 114.554 0.123 0.000 2.918 93 T HA 0.353 4.703 4.350 0.000 0.000 0.286 93 T C 0.896 175.648 174.700 0.087 0.000 1.026 93 T CA -0.406 61.750 62.100 0.093 0.000 1.031 93 T CB 1.050 69.949 68.868 0.051 0.000 1.046 93 T HN 0.698 nan 8.240 nan 0.000 0.479 94 S N 1.578 117.322 115.700 0.073 0.000 2.524 94 S HA 0.188 4.658 4.470 0.000 0.000 0.215 94 S C 0.715 175.341 174.600 0.043 0.000 0.986 94 S CA -0.392 57.845 58.200 0.063 0.000 0.911 94 S CB -0.069 63.165 63.200 0.058 0.000 0.805 94 S HN 0.663 nan 8.310 nan 0.000 0.501 95 T N 5.055 119.629 114.554 0.034 0.000 2.869 95 T HA 0.354 4.704 4.350 0.000 0.000 0.295 95 T C -2.749 171.960 174.700 0.015 0.000 0.987 95 T CA -1.036 61.075 62.100 0.019 0.000 1.109 95 T CB 0.784 69.656 68.868 0.007 0.000 0.932 95 T HN 0.088 nan 8.240 nan 0.000 0.518 96 P HA 0.026 nan 4.420 nan 0.000 0.260 96 P C 0.873 178.174 177.300 0.002 0.000 1.172 96 P CA -0.105 63.000 63.100 0.010 0.000 0.760 96 P CB 0.289 31.994 31.700 0.007 0.000 0.773 97 I N 4.311 124.881 120.570 0.000 0.000 2.248 97 I HA -0.298 3.872 4.170 0.000 0.000 0.248 97 I C 1.498 177.609 176.117 -0.011 0.000 1.107 97 I CA 1.835 63.129 61.300 -0.010 0.000 1.373 97 I CB -0.406 37.584 38.000 -0.017 0.000 1.055 97 I HN 0.291 nan 8.210 nan 0.000 0.418 98 N N 0.628 119.325 118.700 -0.006 0.000 2.309 98 N HA -0.140 4.600 4.740 0.000 0.000 0.182 98 N C 1.416 176.922 175.510 -0.008 0.000 1.018 98 N CA 1.247 54.294 53.050 -0.006 0.000 0.876 98 N CB -0.411 38.075 38.487 -0.002 0.000 0.972 98 N HN 0.423 nan 8.380 nan 0.000 0.434 99 D N -0.070 120.325 120.400 -0.008 0.000 2.183 99 D HA -0.021 4.619 4.640 0.000 0.000 0.203 99 D C 1.976 178.265 176.300 -0.018 0.000 0.969 99 D CA 0.380 54.373 54.000 -0.011 0.000 0.842 99 D CB -0.028 40.767 40.800 -0.008 0.000 0.957 99 D HN 0.014 nan 8.370 nan 0.000 0.484 100 V N 0.980 120.882 119.914 -0.020 0.000 2.358 100 V HA -0.176 3.944 4.120 0.000 0.000 0.246 100 V C 2.576 178.652 176.094 -0.031 0.000 1.047 100 V CA 1.173 63.454 62.300 -0.031 0.000 1.035 100 V CB -0.491 31.313 31.823 -0.031 0.000 0.658 100 V HN 0.083 nan 8.190 nan 0.000 0.452 101 V N -0.334 119.568 119.914 -0.021 0.000 2.332 101 V HA -0.274 3.846 4.120 0.000 0.000 0.248 101 V C 2.645 178.729 176.094 -0.016 0.000 1.055 101 V CA 2.837 65.129 62.300 -0.015 0.000 1.038 101 V CB -0.118 31.701 31.823 -0.007 0.000 0.651 101 V HN 0.640 nan 8.190 nan 0.000 0.450 102 S N -0.663 115.027 115.700 -0.016 0.000 2.368 102 S HA -0.246 4.224 4.470 0.000 0.000 0.225 102 S C 1.887 176.472 174.600 -0.024 0.000 1.030 102 S CA 2.033 60.224 58.200 -0.016 0.000 0.999 102 S CB -0.500 62.691 63.200 -0.014 0.000 0.844 102 S HN 0.815 nan 8.310 nan 0.000 0.459 103 E N 0.442 120.622 120.200 -0.032 0.000 2.077 103 E HA -0.120 4.230 4.350 0.000 0.000 0.193 103 E C 2.100 178.669 176.600 -0.052 0.000 0.989 103 E CA 1.513 57.886 56.400 -0.045 0.000 0.800 103 E CB -0.307 29.358 29.700 -0.058 0.000 0.746 103 E HN 0.579 nan 8.360 nan 0.000 0.452 104 I N 1.128 121.668 120.570 -0.050 0.000 2.163 104 I HA -0.304 3.866 4.170 0.000 0.000 0.243 104 I C 2.444 178.545 176.117 -0.026 0.000 1.085 104 I CA 1.090 62.362 61.300 -0.046 0.000 1.347 104 I CB -0.261 37.720 38.000 -0.030 0.000 1.044 104 I HN 0.120 nan 8.210 nan 0.000 0.408 105 L N -0.051 121.161 121.223 -0.018 0.000 2.017 105 L HA -0.246 4.094 4.340 0.000 0.000 0.208 105 L C 2.647 179.509 176.870 -0.014 0.000 1.073 105 L CA 1.510 56.344 54.840 -0.010 0.000 0.745 105 L CB -0.670 41.385 42.059 -0.007 0.000 0.894 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 Q N -0.284 119.504 119.800 -0.019 0.000 2.226 106 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 106 Q C 2.173 178.159 176.000 -0.023 0.000 0.975 106 Q CA 1.352 57.143 55.803 -0.020 0.000 0.866 106 Q CB -0.186 28.538 28.738 -0.022 0.000 0.915 106 Q HN 0.548 nan 8.270 nan 0.000 0.440 107 A N 0.081 122.882 122.820 -0.032 0.000 2.206 107 A HA 0.224 4.544 4.320 0.000 0.000 0.211 107 A C 1.514 179.086 177.584 -0.019 0.000 1.158 107 A CA 0.829 52.843 52.037 -0.037 0.000 0.761 107 A CB -0.322 18.638 19.000 -0.066 0.000 0.801 107 A HN 0.462 nan 8.150 nan 0.000 0.473 108 G N -0.949 107.845 108.800 -0.011 0.000 2.136 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 108 G C 0.039 174.945 174.900 0.010 0.000 0.989 108 G CA 0.269 45.369 45.100 -0.000 0.000 0.682 108 G HN 0.491 nan 8.290 nan 0.000 0.522 109 I N 1.612 122.189 120.570 0.012 0.000 2.365 109 I HA 0.328 4.498 4.170 0.000 0.000 0.291 109 I C 0.779 176.913 176.117 0.027 0.000 1.004 109 I CA -0.484 60.836 61.300 0.034 0.000 1.311 109 I CB 1.531 39.560 38.000 0.047 0.000 1.401 109 I HN 0.061 nan 8.210 nan 0.000 0.491 110 S N 6.569 122.286 115.700 0.030 0.000 2.548 110 S HA 0.388 4.858 4.470 0.000 0.000 0.277 110 S C 0.008 174.630 174.600 0.036 0.000 1.315 110 S CA -0.396 57.818 58.200 0.024 0.000 1.050 110 S CB 0.470 63.679 63.200 0.015 0.000 0.918 110 S HN 0.329 nan 8.310 nan 0.000 0.497 111 I N 3.689 124.280 120.570 0.035 0.000 2.312 111 I HA 0.109 4.279 4.170 0.000 0.000 0.291 111 I C 1.108 177.257 176.117 0.053 0.000 1.031 111 I CA -0.317 61.014 61.300 0.052 0.000 1.293 111 I CB 1.230 39.257 38.000 0.045 0.000 1.403 111 I HN 0.461 nan 8.210 nan 0.000 0.484 112 V N 5.036 124.995 119.914 0.074 0.000 2.358 112 V HA -0.095 4.025 4.120 0.000 0.000 0.246 112 V C 0.805 176.916 176.094 0.029 0.000 1.047 112 V CA 1.542 63.868 62.300 0.044 0.000 1.035 112 V CB -0.466 31.383 31.823 0.044 0.000 0.658 112 V HN 0.847 nan 8.190 nan 0.000 0.452 113 E N -2.382 117.876 120.200 0.096 0.000 2.388 113 E HA 0.475 4.825 4.350 0.000 0.000 0.281 113 E C -0.527 176.200 176.600 0.211 0.000 1.046 113 E CA 0.202 56.656 56.400 0.090 0.000 0.825 113 E CB 1.829 31.503 29.700 -0.045 0.000 1.243 113 E HN 0.368 nan 8.360 nan 0.000 0.438 114 G N 2.064 110.948 108.800 0.140 0.000 2.541 114 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 114 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 114 G C -2.828 172.109 174.900 0.063 0.000 1.286 114 G CA -0.722 44.452 45.100 0.124 0.000 0.894 114 G HN 0.441 nan 8.290 nan 0.000 0.575 115 P HA 0.472 nan 4.420 nan 0.000 0.268 115 P C 0.008 177.332 177.300 0.040 0.000 1.204 115 P CA 0.085 63.202 63.100 0.028 0.000 0.768 115 P CB 1.215 32.919 31.700 0.007 0.000 0.842 116 V N -0.499 119.445 119.914 0.050 0.000 2.971 116 V HA 0.521 4.642 4.120 0.000 0.000 0.309 116 V C -0.555 175.560 176.094 0.034 0.000 1.130 116 V CA -1.282 61.052 62.300 0.056 0.000 0.964 116 V CB 2.190 34.074 31.823 0.102 0.000 1.029 116 V HN 0.244 nan 8.190 nan 0.000 0.427 117 E N 3.503 123.715 120.200 0.021 0.000 2.360 117 E HA 0.623 4.973 4.350 0.000 0.000 0.269 117 E C -0.262 176.344 176.600 0.011 0.000 1.022 117 E CA -0.168 56.233 56.400 0.002 0.000 0.887 117 E CB 0.572 30.273 29.700 0.002 0.000 0.990 117 E HN 0.557 nan 8.360 nan 0.000 0.426 118 R N 0.532 121.022 120.500 -0.016 0.000 2.817 118 R HA 0.468 4.809 4.340 0.000 0.000 0.268 118 R C -0.871 175.408 176.300 -0.035 0.000 1.027 118 R CA -0.853 55.242 56.100 -0.008 0.000 0.928 118 R CB 1.342 31.641 30.300 -0.002 0.000 1.228 118 R HN 0.667 nan 8.270 nan 0.000 0.469 119 T N -1.200 113.345 114.554 -0.016 0.000 2.781 119 T HA 0.532 4.883 4.350 0.000 0.000 0.305 119 T C 0.696 175.384 174.700 -0.019 0.000 1.001 119 T CA -0.657 61.436 62.100 -0.011 0.000 0.950 119 T CB 1.229 70.104 68.868 0.011 0.000 0.955 119 T HN 0.588 nan 8.240 nan 0.000 0.471 120 G N 1.538 110.307 108.800 -0.052 0.000 2.553 120 G HA2 0.493 4.454 3.960 0.000 0.000 0.278 120 G HA3 0.493 4.454 3.960 0.000 0.000 0.278 120 G C 1.189 176.145 174.900 0.094 0.000 1.349 120 G CA -0.534 44.544 45.100 -0.036 0.000 1.037 120 G HN 0.917 nan 8.290 nan 0.000 0.508 121 A N -1.140 121.775 122.820 0.157 0.000 1.902 121 A HA 0.016 4.336 4.320 0.000 0.000 0.217 121 A C 2.161 179.829 177.584 0.141 0.000 1.181 121 A CA 2.670 54.786 52.037 0.133 0.000 0.623 121 A CB -0.642 18.432 19.000 0.123 0.000 0.818 121 A HN 1.185 nan 8.150 nan 0.000 0.443 122 T N -4.715 109.978 114.554 0.231 0.000 3.228 122 T HA 0.539 4.889 4.350 0.000 0.000 0.278 122 T C 0.390 175.210 174.700 0.201 0.000 1.014 122 T CA 0.686 62.862 62.100 0.127 0.000 0.904 122 T CB 0.133 68.980 68.868 -0.036 0.000 1.110 122 T HN 1.639 nan 8.240 nan 0.000 0.541 123 G N 0.443 109.432 108.800 0.315 0.000 2.359 123 G HA2 0.325 4.285 3.960 0.000 0.000 0.293 123 G HA3 0.325 4.285 3.960 0.000 0.000 0.293 123 G C -1.895 173.114 174.900 0.182 0.000 1.300 123 G CA -0.988 44.269 45.100 0.261 0.000 0.888 123 G HN 0.112 nan 8.290 nan 0.000 0.541 124 E N -0.023 120.239 120.200 0.104 0.000 2.373 124 E HA 0.504 4.854 4.350 0.000 0.000 0.267 124 E C 0.499 177.021 176.600 -0.129 0.000 1.032 124 E CA 0.119 56.517 56.400 -0.003 0.000 0.889 124 E CB 1.230 30.940 29.700 0.017 0.000 0.984 124 E HN 0.815 nan 8.360 nan 0.000 0.425 125 I N -1.606 118.840 120.570 -0.205 0.000 2.969 125 I HA 0.519 4.689 4.170 0.000 0.000 0.307 125 I C -0.762 175.261 176.117 -0.157 0.000 1.149 125 I CA -1.387 59.733 61.300 -0.299 0.000 1.008 125 I CB 1.945 39.644 38.000 -0.501 0.000 1.232 125 I HN 0.232 nan 8.210 nan 0.000 0.435 126 M N 3.410 122.929 119.600 -0.134 0.000 2.101 126 M HA 0.511 4.991 4.480 0.000 0.000 0.340 126 M C -1.143 175.089 176.300 -0.112 0.000 1.057 126 M CA 0.125 55.375 55.300 -0.083 0.000 0.984 126 M CB 1.202 33.773 32.600 -0.049 0.000 1.560 126 M HN 0.678 nan 8.290 nan 0.000 0.435 127 S N 5.026 120.655 115.700 -0.118 0.000 2.537 127 S HA 0.741 5.211 4.470 0.000 0.000 0.301 127 S C -1.175 173.308 174.600 -0.195 0.000 1.092 127 S CA -0.767 57.298 58.200 -0.225 0.000 1.048 127 S CB 1.609 64.585 63.200 -0.373 0.000 1.053 127 S HN 0.749 nan 8.310 nan 0.000 0.501 128 I N 2.543 122.957 120.570 -0.260 0.000 2.545 128 I HA 0.492 4.662 4.170 0.000 0.000 0.292 128 I C -1.933 174.054 176.117 -0.216 0.000 1.040 128 I CA -1.014 60.217 61.300 -0.115 0.000 1.068 128 I CB 1.402 39.373 38.000 -0.049 0.000 1.251 128 I HN 0.670 nan 8.210 nan 0.000 0.424 129 Y N 7.235 127.543 120.300 0.013 0.000 2.377 129 Y HA 0.638 5.188 4.550 0.000 0.000 0.339 129 Y C 0.534 176.450 175.900 0.026 0.000 1.011 129 Y CA -0.586 57.527 58.100 0.021 0.000 1.093 129 Y CB 1.693 40.159 38.460 0.010 0.000 1.201 129 Y HN 0.472 nan 8.280 nan 0.000 0.455 130 I N -1.009 119.674 120.570 0.189 0.000 3.354 130 I HA 0.767 4.937 4.170 0.000 0.000 0.316 130 I C -1.323 174.862 176.117 0.113 0.000 1.182 130 I CA -1.574 59.806 61.300 0.133 0.000 0.942 130 I CB 2.818 40.896 38.000 0.129 0.000 1.299 130 I HN 0.434 nan 8.210 nan 0.000 0.473 131 R N 1.177 121.702 120.500 0.042 0.000 2.740 131 R HA 0.399 4.739 4.340 0.000 0.000 0.282 131 R C -1.401 174.712 176.300 -0.312 0.000 0.969 131 R CA -0.798 55.266 56.100 -0.059 0.000 0.918 131 R CB 1.907 32.169 30.300 -0.063 0.000 1.175 131 R HN 0.804 nan 8.270 nan 0.000 0.464 132 D N 1.910 122.033 120.400 -0.462 0.000 2.451 132 D HA 0.174 4.814 4.640 0.000 0.000 0.259 132 D C -1.788 174.095 176.300 -0.695 0.000 1.201 132 D CA -2.032 51.282 54.000 -1.142 0.000 1.028 132 D CB 0.276 40.635 40.800 -0.734 0.000 1.095 132 D HN 0.082 nan 8.370 nan 0.000 0.539 133 P HA -0.109 nan 4.420 nan 0.000 0.218 133 P C 0.351 177.558 177.300 -0.156 0.000 1.146 133 P CA 1.266 64.186 63.100 -0.301 0.000 0.813 133 P CB 0.146 31.733 31.700 -0.188 0.000 0.778 134 D N -2.591 117.737 120.400 -0.119 0.000 2.349 134 D HA 0.117 4.757 4.640 0.000 0.000 0.214 134 D C 1.387 177.659 176.300 -0.046 0.000 1.063 134 D CA 0.833 54.804 54.000 -0.048 0.000 0.847 134 D CB 0.311 41.112 40.800 0.002 0.000 0.933 134 D HN 0.168 nan 8.370 nan 0.000 0.513 135 G N 1.655 110.408 108.800 -0.079 0.000 2.176 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 135 G C 0.122 175.008 174.900 -0.022 0.000 0.986 135 G CA -0.411 44.658 45.100 -0.052 0.000 0.643 135 G HN 0.295 nan 8.290 nan 0.000 0.522 136 N N 0.000 118.697 118.700 -0.006 0.000 2.454 136 N HA 0.389 5.129 4.740 0.000 0.000 0.254 136 N C -0.044 175.498 175.510 0.053 0.000 1.228 136 N CA -0.238 52.840 53.050 0.046 0.000 0.900 136 N CB 0.850 39.402 38.487 0.107 0.000 1.089 136 N HN 0.261 nan 8.380 nan 0.000 0.449 137 L N 3.826 125.095 121.223 0.077 0.000 2.265 137 L HA 0.362 4.702 4.340 0.000 0.000 0.288 137 L C -1.089 175.872 176.870 0.152 0.000 1.058 137 L CA -0.139 54.767 54.840 0.110 0.000 0.809 137 L CB 0.419 42.543 42.059 0.108 0.000 1.179 137 L HN 0.451 nan 8.230 nan 0.000 0.429 138 I N 5.056 125.735 120.570 0.182 0.000 2.382 138 I HA 0.330 4.500 4.170 0.000 0.000 0.286 138 I C -0.039 176.151 176.117 0.122 0.000 1.002 138 I CA -0.317 61.106 61.300 0.204 0.000 1.135 138 I CB 1.334 39.513 38.000 0.298 0.000 1.288 138 I HN 0.662 nan 8.210 nan 0.000 0.448 139 E N 7.402 127.603 120.200 0.000 0.000 2.081 139 E HA 0.467 4.817 4.350 0.000 0.000 0.276 139 E C -1.031 175.481 176.600 -0.146 0.000 0.950 139 E CA -0.502 55.726 56.400 -0.286 0.000 0.776 139 E CB 1.047 30.513 29.700 -0.390 0.000 1.094 139 E HN 0.489 nan 8.360 nan 0.000 0.402 140 I N 3.555 124.046 120.570 -0.133 0.000 2.336 140 I HA 0.243 4.413 4.170 0.000 0.000 0.292 140 I C -0.307 175.748 176.117 -0.102 0.000 0.991 140 I CA -0.289 60.995 61.300 -0.027 0.000 1.227 140 I CB 1.620 39.614 38.000 -0.010 0.000 1.366 140 I HN 0.390 nan 8.210 nan 0.000 0.466 141 S N 5.260 120.921 115.700 -0.064 0.000 2.595 141 S HA 0.507 4.977 4.470 0.000 0.000 0.281 141 S C -0.998 173.566 174.600 -0.060 0.000 1.117 141 S CA -0.827 57.308 58.200 -0.109 0.000 0.873 141 S CB 2.360 65.448 63.200 -0.187 0.000 1.108 141 S HN 0.628 nan 8.310 nan 0.000 0.477 142 Q N 0.778 120.531 119.800 -0.079 0.000 2.356 142 Q HA 0.517 4.857 4.340 0.000 0.000 0.270 142 Q C -1.631 174.337 176.000 -0.053 0.000 1.058 142 Q CA -0.594 55.203 55.803 -0.010 0.000 0.802 142 Q CB 1.176 29.921 28.738 0.012 0.000 1.303 142 Q HN 0.710 nan 8.270 nan 0.000 0.444 143 Y N 0.000 120.307 120.300 0.012 0.000 2.660 143 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 143 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 143 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758