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 2h1o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLDTNVIS EPLRPQPNER VVAWLDSLIL EDVYLSAITV AEMRLGVALL DATA SEQUENCE LNGKKKNVLH ERMEQSILPL FAGRILPFDE PVAAIYAQIR SYAKTHGKEI DATA SEQUENCE AAADGYIAAT AKQHSMTVAT RDTGSFFAAD VAVFNPWHLE 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 I N 1.605 122.294 120.570 0.198 0.000 2.499 2 I HA 0.578 4.043 4.170 -1.176 0.000 0.288 2 I C -1.760 174.516 176.117 0.265 0.000 1.048 2 I CA -0.826 60.599 61.300 0.208 0.000 1.062 2 I CB 1.993 40.124 38.000 0.219 0.000 1.238 2 I HN 0.457 nan 8.210 nan 0.000 0.426 3 L N 7.541 128.878 121.223 0.189 0.000 2.287 3 L HA 0.523 4.157 4.340 -1.176 0.000 0.287 3 L C -0.873 176.088 176.870 0.153 0.000 1.022 3 L CA -0.234 54.716 54.840 0.182 0.000 0.814 3 L CB 1.252 43.386 42.059 0.124 0.000 1.217 3 L HN 0.431 nan 8.230 nan 0.000 0.420 4 L N 4.488 125.802 121.223 0.151 0.000 2.278 4 L HA 0.282 3.916 4.340 -1.176 0.000 0.287 4 L C 0.092 177.003 176.870 0.069 0.000 1.072 4 L CA -0.579 54.337 54.840 0.127 0.000 0.819 4 L CB 0.838 42.975 42.059 0.129 0.000 1.176 4 L HN 0.622 nan 8.230 nan 0.000 0.435 5 D N 1.832 122.256 120.400 0.041 0.000 2.378 5 D HA -0.019 3.915 4.640 -1.176 0.000 0.238 5 D C 1.250 177.590 176.300 0.067 0.000 1.180 5 D CA 0.082 54.110 54.000 0.047 0.000 0.895 5 D CB 1.202 41.993 40.800 -0.016 0.000 1.192 5 D HN 0.534 nan 8.370 nan 0.000 0.438 6 T N 1.571 116.171 114.554 0.076 0.000 2.653 6 T HA -0.265 3.379 4.350 -1.176 0.000 0.268 6 T C 1.514 176.260 174.700 0.077 0.000 1.035 6 T CA 1.972 64.108 62.100 0.061 0.000 1.154 6 T CB -0.661 68.244 68.868 0.061 0.000 0.862 6 T HN 0.683 nan 8.240 nan 0.000 0.441 7 N N 1.535 120.293 118.700 0.097 0.000 2.223 7 N HA -0.088 3.946 4.740 -1.176 0.000 0.185 7 N C 1.602 177.243 175.510 0.219 0.000 1.016 7 N CA 1.138 54.270 53.050 0.136 0.000 0.863 7 N CB -0.867 37.682 38.487 0.103 0.000 0.983 7 N HN 0.299 nan 8.380 nan 0.000 0.429 8 V N 0.596 120.633 119.914 0.204 0.000 2.283 8 V HA -0.085 3.330 4.120 -1.176 0.000 0.243 8 V C 2.301 178.470 176.094 0.125 0.000 1.039 8 V CA 1.022 63.440 62.300 0.197 0.000 1.016 8 V CB -0.651 31.275 31.823 0.173 0.000 0.650 8 V HN 0.345 nan 8.190 nan 0.000 0.449 9 I N 1.492 122.123 120.570 0.102 0.000 2.800 9 I HA -0.142 3.322 4.170 -1.176 0.000 0.266 9 I C 1.958 178.111 176.117 0.060 0.000 1.249 9 I CA 1.996 63.337 61.300 0.069 0.000 1.458 9 I CB -0.502 37.493 38.000 -0.007 0.000 1.093 9 I HN 0.550 nan 8.210 nan 0.000 0.466 10 S N -1.483 114.261 115.700 0.073 0.000 2.539 10 S HA 0.043 3.808 4.470 -1.176 0.000 0.221 10 S C 1.497 176.144 174.600 0.079 0.000 0.987 10 S CA -0.179 58.060 58.200 0.066 0.000 0.929 10 S CB 0.494 63.729 63.200 0.058 0.000 0.832 10 S HN 0.279 nan 8.310 nan 0.000 0.492 11 E N 3.301 123.559 120.200 0.095 0.000 2.031 11 E HA -0.021 3.623 4.350 -1.176 0.000 0.193 11 E C -1.048 175.580 176.600 0.047 0.000 0.994 11 E CA 1.610 58.067 56.400 0.094 0.000 0.800 11 E CB -1.482 28.249 29.700 0.053 0.000 0.752 11 E HN 0.363 nan 8.360 nan 0.000 0.447 12 P HA -0.156 nan 4.420 nan 0.000 0.218 12 P C 0.991 178.308 177.300 0.029 0.000 1.146 12 P CA 1.236 64.347 63.100 0.018 0.000 0.820 12 P CB -0.048 31.665 31.700 0.022 0.000 0.778 13 L N -2.196 119.050 121.223 0.039 0.000 2.341 13 L HA 0.013 3.648 4.340 -1.176 0.000 0.214 13 L C 1.443 178.336 176.870 0.039 0.000 1.115 13 L CA 0.247 55.110 54.840 0.037 0.000 0.820 13 L CB -0.398 41.685 42.059 0.039 0.000 0.944 13 L HN -0.064 nan 8.230 nan 0.000 0.452 14 R N 0.509 121.038 120.500 0.048 0.000 2.811 14 R HA -0.036 3.598 4.340 -1.176 0.000 0.265 14 R C -1.319 175.006 176.300 0.042 0.000 1.026 14 R CA -1.093 55.038 56.100 0.051 0.000 1.142 14 R CB -0.174 30.169 30.300 0.071 0.000 1.027 14 R HN -0.137 nan 8.270 nan 0.000 0.465 15 P HA -0.221 nan 4.420 nan 0.000 0.212 15 P C -0.295 177.025 177.300 0.033 0.000 1.174 15 P CA 1.596 64.716 63.100 0.033 0.000 0.934 15 P CB 0.194 31.913 31.700 0.032 0.000 0.791 16 Q N -0.324 119.499 119.800 0.038 0.000 2.834 16 Q HA 0.311 3.945 4.340 -1.176 0.000 0.271 16 Q C -2.356 173.670 176.000 0.043 0.000 1.196 16 Q CA -2.445 53.380 55.803 0.037 0.000 1.063 16 Q CB -1.233 27.528 28.738 0.038 0.000 1.265 16 Q HN 0.273 nan 8.270 nan 0.000 0.526 17 P HA -0.130 nan 4.420 nan 0.000 0.261 17 P C -0.416 176.889 177.300 0.008 0.000 1.173 17 P CA 0.096 63.211 63.100 0.024 0.000 0.760 17 P CB 0.717 32.424 31.700 0.011 0.000 0.783 18 N N 3.093 121.788 118.700 -0.009 0.000 2.431 18 N HA -0.046 3.988 4.740 -1.176 0.000 0.265 18 N C 0.798 176.244 175.510 -0.106 0.000 1.184 18 N CA 0.194 53.215 53.050 -0.048 0.000 0.943 18 N CB 0.433 38.865 38.487 -0.090 0.000 1.080 18 N HN 0.322 nan 8.380 nan 0.000 0.477 19 E N 2.705 122.873 120.200 -0.054 0.000 2.204 19 E HA -0.216 3.429 4.350 -1.176 0.000 0.195 19 E C 1.504 178.073 176.600 -0.053 0.000 0.990 19 E CA 0.943 57.318 56.400 -0.041 0.000 0.821 19 E CB 0.146 29.840 29.700 -0.010 0.000 0.750 19 E HN 0.533 nan 8.360 nan 0.000 0.477 20 R N 0.562 121.010 120.500 -0.087 0.000 2.092 20 R HA -0.086 3.548 4.340 -1.176 0.000 0.231 20 R C 1.918 178.151 176.300 -0.112 0.000 1.119 20 R CA 0.927 56.983 56.100 -0.073 0.000 0.970 20 R CB -0.286 29.965 30.300 -0.081 0.000 0.864 20 R HN 0.026 nan 8.270 nan 0.000 0.440 21 V N -0.557 119.180 119.914 -0.296 0.000 2.488 21 V HA -0.135 3.279 4.120 -1.176 0.000 0.246 21 V C 2.150 178.210 176.094 -0.057 0.000 1.046 21 V CA 1.364 63.474 62.300 -0.317 0.000 1.053 21 V CB -0.074 31.305 31.823 -0.740 0.000 0.679 21 V HN 0.141 nan 8.190 nan 0.000 0.458 22 V N 0.516 120.390 119.914 -0.067 0.000 2.270 22 V HA -0.226 3.188 4.120 -1.176 0.000 0.245 22 V C 2.745 178.857 176.094 0.030 0.000 1.043 22 V CA 2.031 64.325 62.300 -0.009 0.000 1.014 22 V CB -1.095 30.716 31.823 -0.019 0.000 0.645 22 V HN 0.543 nan 8.190 nan 0.000 0.447 23 A N -1.160 121.683 122.820 0.038 0.000 1.978 23 A HA -0.292 3.322 4.320 -1.176 0.000 0.220 23 A C 1.955 179.603 177.584 0.107 0.000 1.170 23 A CA 2.058 54.128 52.037 0.055 0.000 0.636 23 A CB -0.864 18.170 19.000 0.057 0.000 0.810 23 A HN 0.778 nan 8.150 nan 0.000 0.448 24 W N 0.362 121.649 121.300 -0.021 0.000 2.418 24 W HA -0.010 4.673 4.660 0.038 0.000 0.292 24 W C 1.617 178.140 176.519 0.006 0.000 1.213 24 W CA 1.367 58.722 57.345 0.016 0.000 1.283 24 W CB -0.206 29.302 29.460 0.079 0.000 1.119 24 W HN 0.212 nan 8.180 nan 0.000 0.542 25 L N 0.522 121.788 121.223 0.072 0.000 2.191 25 L HA -0.200 3.434 4.340 -1.176 0.000 0.212 25 L C 1.739 178.487 176.870 -0.204 0.000 1.103 25 L CA 1.364 56.124 54.840 -0.133 0.000 0.769 25 L CB -0.749 41.336 42.059 0.043 0.000 0.908 25 L HN -0.088 nan 8.230 nan 0.000 0.438 26 D N -0.844 119.481 120.400 -0.124 0.000 2.317 26 D HA -0.099 3.835 4.640 -1.176 0.000 0.211 26 D C 2.234 178.438 176.300 -0.160 0.000 0.966 26 D CA 1.267 55.197 54.000 -0.117 0.000 0.876 26 D CB 0.206 40.969 40.800 -0.061 0.000 0.927 26 D HN 0.292 nan 8.370 nan 0.000 0.519 27 S N -0.543 115.018 115.700 -0.231 0.000 2.558 27 S HA 0.076 3.840 4.470 -1.176 0.000 0.217 27 S C 0.902 175.314 174.600 -0.314 0.000 0.975 27 S CA -0.322 57.738 58.200 -0.233 0.000 0.912 27 S CB -0.028 63.049 63.200 -0.206 0.000 0.776 27 S HN 0.049 nan 8.310 nan 0.000 0.526 28 L N 1.262 122.237 121.223 -0.413 0.000 2.439 28 L HA 0.438 4.072 4.340 -1.176 0.000 0.261 28 L C -0.431 176.295 176.870 -0.240 0.000 1.153 28 L CA -0.950 53.656 54.840 -0.391 0.000 0.808 28 L CB 0.674 42.420 42.059 -0.521 0.000 1.126 28 L HN 0.153 nan 8.230 nan 0.000 0.460 29 I N 2.616 123.071 120.570 -0.191 0.000 2.276 29 I HA 0.012 3.476 4.170 -1.176 0.000 0.290 29 I C 0.820 176.846 176.117 -0.151 0.000 1.109 29 I CA -0.079 61.133 61.300 -0.147 0.000 1.229 29 I CB 0.743 38.677 38.000 -0.109 0.000 1.452 29 I HN 0.498 nan 8.210 nan 0.000 0.497 30 L N 5.445 126.561 121.223 -0.179 0.000 2.119 30 L HA -0.303 3.331 4.340 -1.176 0.000 0.226 30 L C 1.908 178.641 176.870 -0.229 0.000 1.093 30 L CA 2.083 56.787 54.840 -0.226 0.000 0.806 30 L CB -0.378 41.520 42.059 -0.268 0.000 0.902 30 L HN 0.585 nan 8.230 nan 0.000 0.444 31 E N -0.497 119.590 120.200 -0.188 0.000 2.510 31 E HA -0.123 3.521 4.350 -1.176 0.000 0.202 31 E C 1.277 177.779 176.600 -0.163 0.000 1.072 31 E CA 1.058 57.349 56.400 -0.182 0.000 0.883 31 E CB -0.287 29.338 29.700 -0.125 0.000 0.818 31 E HN 0.618 nan 8.360 nan 0.000 0.548 32 D N -0.738 119.597 120.400 -0.110 0.000 2.469 32 D HA 0.077 4.012 4.640 -1.176 0.000 0.213 32 D C -0.535 175.830 176.300 0.109 0.000 1.135 32 D CA 0.103 54.118 54.000 0.024 0.000 0.834 32 D CB 1.016 41.836 40.800 0.034 0.000 1.009 32 D HN -0.066 nan 8.370 nan 0.000 0.507 33 V N 1.844 121.746 119.914 -0.020 0.000 2.427 33 V HA 0.321 3.735 4.120 -1.176 0.000 0.286 33 V C -0.443 175.729 176.094 0.131 0.000 1.034 33 V CA -0.568 61.823 62.300 0.151 0.000 0.893 33 V CB 0.880 32.798 31.823 0.159 0.000 0.982 33 V HN -0.063 nan 8.190 nan 0.000 0.452 34 Y N 3.996 124.410 120.300 0.191 0.000 2.650 34 Y HA 0.817 4.646 4.550 -1.202 0.000 0.331 34 Y C -0.037 175.884 175.900 0.035 0.000 1.082 34 Y CA -1.237 56.958 58.100 0.159 0.000 1.171 34 Y CB 1.598 40.116 38.460 0.096 0.000 1.326 34 Y HN 0.370 nan 8.280 nan 0.000 0.513 35 L N 0.421 121.738 121.223 0.156 0.000 2.434 35 L HA 0.481 4.115 4.340 -1.176 0.000 0.260 35 L C -0.740 176.169 176.870 0.066 0.000 0.983 35 L CA -0.891 53.933 54.840 -0.026 0.000 0.820 35 L CB 2.415 44.294 42.059 -0.300 0.000 1.361 35 L HN 0.556 nan 8.230 nan 0.000 0.410 36 S N 0.454 116.190 115.700 0.060 0.000 2.508 36 S HA 0.513 4.277 4.470 -1.176 0.000 0.284 36 S C 1.041 175.671 174.600 0.049 0.000 1.192 36 S CA 0.169 58.424 58.200 0.093 0.000 1.070 36 S CB 1.794 65.072 63.200 0.130 0.000 1.004 36 S HN 0.729 nan 8.310 nan 0.000 0.493 37 A N 5.920 128.773 122.820 0.056 0.000 1.958 37 A HA -0.108 3.506 4.320 -1.176 0.000 0.221 37 A C 2.007 179.589 177.584 -0.003 0.000 1.178 37 A CA 1.516 53.566 52.037 0.023 0.000 0.642 37 A CB -0.775 18.244 19.000 0.032 0.000 0.816 37 A HN 0.847 nan 8.150 nan 0.000 0.453 38 I N -0.108 120.459 120.570 -0.006 0.000 2.127 38 I HA -0.214 3.250 4.170 -1.176 0.000 0.241 38 I C 2.571 178.693 176.117 0.008 0.000 1.075 38 I CA 2.253 63.535 61.300 -0.030 0.000 1.334 38 I CB -1.925 36.068 38.000 -0.012 0.000 1.040 38 I HN 0.281 nan 8.210 nan 0.000 0.405 39 T N 1.052 115.622 114.554 0.027 0.000 2.746 39 T HA -0.089 3.555 4.350 -1.176 0.000 0.267 39 T C 2.130 176.819 174.700 -0.018 0.000 1.039 39 T CA 1.135 63.244 62.100 0.015 0.000 1.142 39 T CB -0.348 68.528 68.868 0.013 0.000 0.866 39 T HN 0.125 nan 8.240 nan 0.000 0.444 40 V N 1.645 121.540 119.914 -0.032 0.000 2.594 40 V HA -0.130 3.284 4.120 -1.176 0.000 0.253 40 V C 2.797 178.873 176.094 -0.030 0.000 1.069 40 V CA 1.448 63.720 62.300 -0.046 0.000 1.082 40 V CB -1.165 30.633 31.823 -0.043 0.000 0.680 40 V HN 0.514 nan 8.190 nan 0.000 0.469 41 A N -0.198 122.609 122.820 -0.022 0.000 1.898 41 A HA -0.146 3.468 4.320 -1.176 0.000 0.216 41 A C 2.206 179.782 177.584 -0.013 0.000 1.181 41 A CA 1.400 53.425 52.037 -0.021 0.000 0.620 41 A CB -0.324 18.659 19.000 -0.028 0.000 0.819 41 A HN 0.491 nan 8.150 nan 0.000 0.442 42 E N -0.251 119.945 120.200 -0.006 0.000 2.152 42 E HA -0.110 3.535 4.350 -1.176 0.000 0.192 42 E C 2.041 178.641 176.600 -0.001 0.000 0.983 42 E CA 0.926 57.328 56.400 0.003 0.000 0.818 42 E CB -0.475 29.234 29.700 0.015 0.000 0.758 42 E HN 0.708 nan 8.360 nan 0.000 0.467 43 M N 0.198 119.792 119.600 -0.010 0.000 2.059 43 M HA -0.162 3.612 4.480 -1.176 0.000 0.259 43 M C 2.422 178.710 176.300 -0.019 0.000 1.072 43 M CA 1.612 56.904 55.300 -0.015 0.000 1.117 43 M CB -0.305 32.276 32.600 -0.032 0.000 1.320 43 M HN -0.030 nan 8.290 nan 0.000 0.408 44 R N 0.075 120.557 120.500 -0.030 0.000 2.091 44 R HA -0.177 3.457 4.340 -1.176 0.000 0.238 44 R C 2.160 178.451 176.300 -0.015 0.000 1.136 44 R CA 1.315 57.392 56.100 -0.039 0.000 0.959 44 R CB -0.649 29.625 30.300 -0.044 0.000 0.856 44 R HN 0.249 nan 8.270 nan 0.000 0.437 45 L N 0.426 121.645 121.223 -0.005 0.000 2.083 45 L HA -0.021 3.614 4.340 -1.176 0.000 0.209 45 L C 2.105 178.982 176.870 0.011 0.000 1.083 45 L CA 2.099 56.942 54.840 0.005 0.000 0.752 45 L CB -1.011 41.050 42.059 0.005 0.000 0.899 45 L HN 0.183 nan 8.230 nan 0.000 0.433 46 G N -0.953 107.852 108.800 0.009 0.000 2.469 46 G HA2 -0.235 3.020 3.960 -1.176 0.000 0.219 46 G HA3 -0.235 3.020 3.960 -1.176 0.000 0.219 46 G C 1.500 176.412 174.900 0.019 0.000 1.150 46 G CA 1.212 46.321 45.100 0.014 0.000 0.763 46 G HN 0.361 nan 8.290 nan 0.000 0.561 47 V N 1.141 121.064 119.914 0.016 0.000 2.548 47 V HA 0.001 3.415 4.120 -1.176 0.000 0.249 47 V C 3.227 179.350 176.094 0.049 0.000 1.055 47 V CA 1.713 64.031 62.300 0.029 0.000 1.065 47 V CB -0.481 31.349 31.823 0.012 0.000 0.681 47 V HN 0.475 nan 8.190 nan 0.000 0.462 48 A N -0.077 122.769 122.820 0.043 0.000 1.930 48 A HA -0.052 3.562 4.320 -1.176 0.000 0.217 48 A C 1.938 179.545 177.584 0.038 0.000 1.175 48 A CA 1.207 53.275 52.037 0.051 0.000 0.627 48 A CB -0.477 18.548 19.000 0.042 0.000 0.815 48 A HN 0.517 nan 8.150 nan 0.000 0.443 49 L N 0.057 121.297 121.223 0.029 0.000 2.693 49 L HA 0.142 3.776 4.340 -1.176 0.000 0.242 49 L C -0.219 176.665 176.870 0.024 0.000 1.157 49 L CA -0.158 54.696 54.840 0.023 0.000 0.929 49 L CB -0.652 41.419 42.059 0.019 0.000 1.103 49 L HN 0.282 nan 8.230 nan 0.000 0.430 50 L N 0.413 121.653 121.223 0.029 0.000 2.322 50 L HA 0.338 3.973 4.340 -1.176 0.000 0.279 50 L C 0.165 177.050 176.870 0.024 0.000 1.036 50 L CA -0.764 54.092 54.840 0.027 0.000 0.807 50 L CB 1.825 43.903 42.059 0.032 0.000 1.226 50 L HN 0.008 nan 8.230 nan 0.000 0.433 51 L N 4.034 125.269 121.223 0.019 0.000 2.584 51 L HA -0.005 3.629 4.340 -1.176 0.000 0.272 51 L C 0.468 177.347 176.870 0.015 0.000 1.195 51 L CA -0.146 54.703 54.840 0.015 0.000 0.920 51 L CB -0.437 41.630 42.059 0.013 0.000 1.173 51 L HN 0.661 nan 8.230 nan 0.000 0.489 52 N N 3.727 122.434 118.700 0.012 0.000 2.131 52 N HA 0.089 4.123 4.740 -1.176 0.000 0.276 52 N C 0.322 175.835 175.510 0.006 0.000 1.295 52 N CA 0.807 53.861 53.050 0.007 0.000 0.818 52 N CB 0.673 39.161 38.487 0.001 0.000 1.049 52 N HN 0.873 nan 8.380 nan 0.000 0.484 53 G N 0.621 109.425 108.800 0.006 0.000 2.322 53 G HA2 0.018 3.272 3.960 -1.176 0.000 0.295 53 G HA3 0.018 3.272 3.960 -1.176 0.000 0.295 53 G C 0.298 175.203 174.900 0.008 0.000 1.369 53 G CA -0.598 44.505 45.100 0.006 0.000 0.821 53 G HN 0.414 nan 8.290 nan 0.000 0.536 54 K N 0.011 120.416 120.400 0.008 0.000 2.020 54 K HA -0.160 3.454 4.320 -1.176 0.000 0.212 54 K C 2.405 179.016 176.600 0.018 0.000 1.050 54 K CA 2.168 58.461 56.287 0.010 0.000 0.929 54 K CB -0.211 32.294 32.500 0.009 0.000 0.714 54 K HN 0.445 nan 8.250 nan 0.000 0.443 55 K N 0.968 121.380 120.400 0.020 0.000 1.987 55 K HA -0.254 3.360 4.320 -1.176 0.000 0.216 55 K C 2.224 178.846 176.600 0.036 0.000 1.051 55 K CA 2.093 58.396 56.287 0.026 0.000 0.942 55 K CB -0.179 32.335 32.500 0.023 0.000 0.722 55 K HN 0.049 nan 8.250 nan 0.000 0.444 56 K N 0.335 120.756 120.400 0.036 0.000 2.032 56 K HA -0.206 3.408 4.320 -1.176 0.000 0.209 56 K C 1.870 178.512 176.600 0.070 0.000 1.048 56 K CA 2.201 58.520 56.287 0.052 0.000 0.927 56 K CB -0.162 32.364 32.500 0.043 0.000 0.712 56 K HN 0.175 nan 8.250 nan 0.000 0.441 57 N N 0.064 118.785 118.700 0.036 0.000 2.104 57 N HA -0.163 3.871 4.740 -1.176 0.000 0.190 57 N C 1.657 177.197 175.510 0.050 0.000 1.024 57 N CA 1.451 54.510 53.050 0.015 0.000 0.853 57 N CB -0.140 38.340 38.487 -0.012 0.000 1.008 57 N HN -0.008 nan 8.380 nan 0.000 0.424 58 V N 0.353 120.297 119.914 0.049 0.000 2.407 58 V HA -0.086 3.328 4.120 -1.176 0.000 0.245 58 V C 2.140 178.279 176.094 0.074 0.000 1.041 58 V CA 0.834 63.166 62.300 0.053 0.000 1.040 58 V CB -0.582 31.263 31.823 0.036 0.000 0.671 58 V HN 0.243 nan 8.190 nan 0.000 0.455 59 L N 0.116 121.384 121.223 0.074 0.000 2.013 59 L HA -0.234 3.400 4.340 -1.176 0.000 0.212 59 L C 2.521 179.446 176.870 0.092 0.000 1.073 59 L CA 2.286 57.167 54.840 0.069 0.000 0.753 59 L CB -1.144 40.950 42.059 0.059 0.000 0.890 59 L HN 0.481 nan 8.230 nan 0.000 0.432 60 H N -0.271 118.808 119.070 0.016 0.000 2.290 60 H HA -0.225 3.626 4.556 -1.174 0.000 0.298 60 H C 2.153 177.490 175.328 0.016 0.000 1.087 60 H CA 2.070 58.128 56.048 0.016 0.000 1.291 60 H CB -0.059 29.711 29.762 0.013 0.000 1.369 60 H HN 0.571 nan 8.280 nan 0.000 0.492 61 E N 0.450 120.830 120.200 0.301 0.000 2.048 61 E HA -0.212 3.432 4.350 -1.176 0.000 0.202 61 E C 2.486 179.149 176.600 0.106 0.000 1.021 61 E CA 1.761 58.278 56.400 0.194 0.000 0.825 61 E CB -0.069 29.691 29.700 0.100 0.000 0.756 61 E HN 0.235 nan 8.360 nan 0.000 0.454 62 R N -0.344 120.199 120.500 0.072 0.000 2.096 62 R HA -0.126 3.508 4.340 -1.176 0.000 0.235 62 R C 2.374 178.691 176.300 0.028 0.000 1.127 62 R CA 1.605 57.730 56.100 0.043 0.000 0.968 62 R CB -0.771 29.551 30.300 0.038 0.000 0.861 62 R HN 0.396 nan 8.270 nan 0.000 0.440 63 M N 1.178 120.783 119.600 0.008 0.000 2.229 63 M HA -0.093 3.681 4.480 -1.176 0.000 0.264 63 M C 1.243 177.521 176.300 -0.037 0.000 1.063 63 M CA 1.695 56.980 55.300 -0.026 0.000 1.114 63 M CB 0.129 32.678 32.600 -0.085 0.000 1.387 63 M HN -0.095 nan 8.290 nan 0.000 0.420 64 E N -0.871 119.303 120.200 -0.043 0.000 2.307 64 E HA 0.035 3.679 4.350 -1.176 0.000 0.195 64 E C 1.870 178.482 176.600 0.020 0.000 0.975 64 E CA 0.518 56.904 56.400 -0.022 0.000 0.878 64 E CB 0.011 29.696 29.700 -0.025 0.000 0.845 64 E HN 0.594 nan 8.360 nan 0.000 0.488 65 Q N -0.334 119.484 119.800 0.031 0.000 2.394 65 Q HA 0.212 3.846 4.340 -1.176 0.000 0.218 65 Q C 1.764 177.773 176.000 0.015 0.000 0.907 65 Q CA 0.607 56.425 55.803 0.026 0.000 0.919 65 Q CB 0.635 29.392 28.738 0.032 0.000 1.051 65 Q HN 0.058 nan 8.270 nan 0.000 0.538 66 S N 0.090 115.801 115.700 0.019 0.000 2.545 66 S HA 0.222 3.986 4.470 -1.176 0.000 0.232 66 S C 2.008 176.619 174.600 0.018 0.000 1.070 66 S CA 0.018 58.224 58.200 0.011 0.000 0.923 66 S CB 0.399 63.607 63.200 0.013 0.000 0.806 66 S HN 0.126 nan 8.310 nan 0.000 0.506 67 I N 1.657 122.257 120.570 0.049 0.000 2.731 67 I HA 0.044 3.508 4.170 -1.176 0.000 0.235 67 I C 1.969 178.201 176.117 0.191 0.000 1.064 67 I CA 0.616 61.982 61.300 0.109 0.000 1.439 67 I CB -0.513 37.557 38.000 0.117 0.000 1.255 67 I HN 0.107 nan 8.210 nan 0.000 0.446 68 L N 0.914 122.238 121.223 0.169 0.000 2.081 68 L HA -0.158 3.477 4.340 -1.176 0.000 0.212 68 L C -0.398 176.572 176.870 0.166 0.000 1.080 68 L CA 1.634 56.602 54.840 0.212 0.000 0.754 68 L CB -2.070 40.042 42.059 0.087 0.000 0.893 68 L HN 0.189 nan 8.230 nan 0.000 0.433 69 P HA -0.158 nan 4.420 nan 0.000 0.223 69 P C 1.785 179.059 177.300 -0.043 0.000 1.144 69 P CA 1.183 64.293 63.100 0.015 0.000 0.783 69 P CB 0.065 31.764 31.700 -0.002 0.000 0.771 70 L N -3.182 117.981 121.223 -0.100 0.000 2.291 70 L HA -0.042 3.593 4.340 -1.176 0.000 0.214 70 L C 1.339 177.886 176.870 -0.537 0.000 1.120 70 L CA 1.089 55.722 54.840 -0.345 0.000 0.799 70 L CB -0.483 41.275 42.059 -0.500 0.000 0.925 70 L HN -0.029 nan 8.230 nan 0.000 0.446 71 F N -0.283 119.626 119.950 -0.068 0.000 2.678 71 F HA 0.327 4.126 4.527 -1.213 0.000 0.305 71 F C 1.472 177.225 175.800 -0.078 0.000 1.090 71 F CA -0.642 57.305 58.000 -0.089 0.000 1.272 71 F CB -0.189 38.776 39.000 -0.058 0.000 1.060 71 F HN -0.163 nan 8.300 nan 0.000 0.576 72 A N 0.782 123.637 122.820 0.058 0.000 2.563 72 A HA 0.335 3.949 4.320 -1.176 0.000 0.256 72 A C 1.575 179.162 177.584 0.004 0.000 1.056 72 A CA 1.156 53.212 52.037 0.030 0.000 0.775 72 A CB -0.974 18.026 19.000 0.000 0.000 0.973 72 A HN 1.018 nan 8.150 nan 0.000 0.516 73 G N 2.490 111.305 108.800 0.024 0.000 2.213 73 G HA2 -0.243 3.011 3.960 -1.176 0.000 0.236 73 G HA3 -0.243 3.011 3.960 -1.176 0.000 0.236 73 G C 0.738 175.653 174.900 0.026 0.000 0.991 73 G CA 0.477 45.586 45.100 0.015 0.000 0.629 73 G HN 0.835 nan 8.290 nan 0.000 0.517 74 R N -0.179 120.333 120.500 0.020 0.000 2.613 74 R HA 0.410 4.044 4.340 -1.176 0.000 0.361 74 R C 0.228 176.647 176.300 0.198 0.000 1.072 74 R CA -0.251 55.861 56.100 0.019 0.000 1.089 74 R CB 0.397 30.431 30.300 -0.444 0.000 1.343 74 R HN 0.395 nan 8.270 nan 0.000 0.571 75 I N 2.788 123.449 120.570 0.152 0.000 2.316 75 I HA 0.157 3.622 4.170 -1.176 0.000 0.286 75 I C 0.065 176.261 176.117 0.131 0.000 1.107 75 I CA -0.479 60.899 61.300 0.130 0.000 1.219 75 I CB 0.692 38.739 38.000 0.080 0.000 1.455 75 I HN -0.035 nan 8.210 nan 0.000 0.498 76 L N 8.260 129.584 121.223 0.169 0.000 2.584 76 L HA 0.128 3.762 4.340 -1.176 0.000 0.272 76 L C -1.797 175.154 176.870 0.135 0.000 1.195 76 L CA -1.324 53.606 54.840 0.150 0.000 0.920 76 L CB -0.496 41.665 42.059 0.170 0.000 1.173 76 L HN 0.314 nan 8.230 nan 0.000 0.489 77 P HA 0.043 nan 4.420 nan 0.000 0.277 77 P C -0.976 176.407 177.300 0.138 0.000 1.240 77 P CA -0.396 62.769 63.100 0.108 0.000 0.798 77 P CB 0.945 32.689 31.700 0.072 0.000 0.979 78 F N 3.407 123.336 119.950 -0.035 0.000 2.375 78 F HA 0.242 4.061 4.527 -1.180 0.000 0.362 78 F C -0.038 175.720 175.800 -0.070 0.000 1.129 78 F CA -0.119 57.838 58.000 -0.071 0.000 1.154 78 F CB 0.050 38.941 39.000 -0.183 0.000 1.205 78 F HN 0.265 nan 8.300 nan 0.000 0.513 79 D N 2.864 123.055 120.400 -0.348 0.000 2.654 79 D HA 0.184 4.118 4.640 -1.176 0.000 0.255 79 D C 0.961 177.044 176.300 -0.362 0.000 1.101 79 D CA -0.584 53.261 54.000 -0.257 0.000 1.116 79 D CB 0.262 40.990 40.800 -0.119 0.000 1.348 79 D HN 0.318 nan 8.370 nan 0.000 0.609 80 E N 0.018 120.099 120.200 -0.197 0.000 2.055 80 E HA -0.187 3.457 4.350 -1.176 0.000 0.209 80 E C -0.916 175.575 176.600 -0.180 0.000 1.036 80 E CA 2.121 58.426 56.400 -0.159 0.000 0.849 80 E CB -1.621 28.028 29.700 -0.085 0.000 0.767 80 E HN 0.314 nan 8.360 nan 0.000 0.461 81 P HA -0.175 nan 4.420 nan 0.000 0.217 81 P C 1.851 179.045 177.300 -0.178 0.000 1.162 81 P CA 1.953 64.972 63.100 -0.135 0.000 0.901 81 P CB -0.130 31.499 31.700 -0.118 0.000 0.793 82 V N -0.058 119.691 119.914 -0.275 0.000 2.295 82 V HA -0.278 3.136 4.120 -1.176 0.000 0.246 82 V C 2.496 178.394 176.094 -0.326 0.000 1.049 82 V CA 2.199 64.306 62.300 -0.321 0.000 1.024 82 V CB -1.921 29.606 31.823 -0.495 0.000 0.648 82 V HN 0.123 nan 8.190 nan 0.000 0.447 83 A N 0.232 122.742 122.820 -0.516 0.000 1.927 83 A HA -0.234 3.380 4.320 -1.176 0.000 0.220 83 A C 2.435 180.047 177.584 0.045 0.000 1.185 83 A CA 2.541 54.429 52.037 -0.249 0.000 0.639 83 A CB -0.845 18.032 19.000 -0.205 0.000 0.820 83 A HN 0.620 nan 8.150 nan 0.000 0.451 84 A N -0.057 122.753 122.820 -0.015 0.000 1.877 84 A HA -0.044 3.571 4.320 -1.176 0.000 0.216 84 A C 1.982 179.601 177.584 0.058 0.000 1.186 84 A CA 1.657 53.712 52.037 0.030 0.000 0.620 84 A CB -0.526 18.467 19.000 -0.012 0.000 0.822 84 A HN 0.406 nan 8.150 nan 0.000 0.443 85 I N -1.056 119.532 120.570 0.029 0.000 2.127 85 I HA -0.266 3.198 4.170 -1.176 0.000 0.241 85 I C 2.414 178.592 176.117 0.101 0.000 1.075 85 I CA 1.684 63.005 61.300 0.035 0.000 1.334 85 I CB -1.875 36.130 38.000 0.007 0.000 1.040 85 I HN 0.611 nan 8.210 nan 0.000 0.405 86 Y N 2.087 122.423 120.300 0.060 0.000 2.151 86 Y HA -0.283 3.559 4.550 -1.179 0.000 0.284 86 Y C 2.517 178.477 175.900 0.100 0.000 1.166 86 Y CA 2.309 60.494 58.100 0.143 0.000 1.163 86 Y CB -0.272 38.395 38.460 0.344 0.000 0.974 86 Y HN 0.117 nan 8.280 nan 0.000 0.511 87 A N 0.371 123.316 122.820 0.207 0.000 1.930 87 A HA -0.213 3.401 4.320 -1.176 0.000 0.217 87 A C 2.101 179.676 177.584 -0.015 0.000 1.175 87 A CA 1.722 53.809 52.037 0.084 0.000 0.627 87 A CB -0.815 18.285 19.000 0.166 0.000 0.815 87 A HN 0.718 nan 8.150 nan 0.000 0.443 88 Q N 0.314 120.115 119.800 0.001 0.000 2.020 88 Q HA -0.036 3.598 4.340 -1.176 0.000 0.198 88 Q C 1.734 177.720 176.000 -0.023 0.000 0.974 88 Q CA 1.930 57.731 55.803 -0.005 0.000 0.829 88 Q CB -0.794 27.933 28.738 -0.018 0.000 0.894 88 Q HN 0.548 nan 8.270 nan 0.000 0.433 89 I N 0.500 121.032 120.570 -0.064 0.000 2.118 89 I HA -0.329 3.135 4.170 -1.176 0.000 0.241 89 I C 2.716 178.765 176.117 -0.114 0.000 1.070 89 I CA 1.927 63.178 61.300 -0.081 0.000 1.327 89 I CB -0.325 37.613 38.000 -0.104 0.000 1.034 89 I HN 0.272 nan 8.210 nan 0.000 0.405 90 R N 0.420 120.766 120.500 -0.258 0.000 2.090 90 R HA -0.105 3.530 4.340 -1.176 0.000 0.228 90 R C 2.586 178.817 176.300 -0.116 0.000 1.110 90 R CA 1.648 57.592 56.100 -0.260 0.000 0.973 90 R CB -0.363 29.652 30.300 -0.475 0.000 0.869 90 R HN 0.505 nan 8.270 nan 0.000 0.440 91 S N 0.306 115.969 115.700 -0.062 0.000 2.356 91 S HA -0.220 3.544 4.470 -1.176 0.000 0.223 91 S C 1.944 176.588 174.600 0.073 0.000 1.032 91 S CA 0.930 59.136 58.200 0.010 0.000 1.005 91 S CB -0.766 62.456 63.200 0.038 0.000 0.867 91 S HN 0.343 nan 8.310 nan 0.000 0.449 92 Y N 2.938 123.225 120.300 -0.022 0.000 2.049 92 Y HA -0.064 3.780 4.550 -1.177 0.000 0.277 92 Y C 2.872 178.793 175.900 0.035 0.000 1.143 92 Y CA 1.284 59.386 58.100 0.004 0.000 1.115 92 Y CB -1.215 37.191 38.460 -0.091 0.000 0.975 92 Y HN 0.321 nan 8.280 nan 0.000 0.487 93 A N -0.084 122.750 122.820 0.023 0.000 1.892 93 A HA -0.316 3.298 4.320 -1.176 0.000 0.218 93 A C 2.229 179.789 177.584 -0.040 0.000 1.188 93 A CA 2.406 54.417 52.037 -0.043 0.000 0.631 93 A CB -0.843 18.142 19.000 -0.026 0.000 0.822 93 A HN 0.504 nan 8.150 nan 0.000 0.447 94 K N -0.231 120.146 120.400 -0.038 0.000 2.057 94 K HA -0.088 3.527 4.320 -1.176 0.000 0.206 94 K C 1.479 178.053 176.600 -0.043 0.000 1.050 94 K CA 1.749 58.011 56.287 -0.043 0.000 0.935 94 K CB -0.356 32.114 32.500 -0.051 0.000 0.715 94 K HN 0.553 nan 8.250 nan 0.000 0.439 95 T N -1.938 112.597 114.554 -0.031 0.000 3.393 95 T HA 0.095 3.739 4.350 -1.176 0.000 0.248 95 T C 0.047 174.602 174.700 -0.242 0.000 0.992 95 T CA -0.012 62.032 62.100 -0.095 0.000 0.929 95 T CB -0.299 68.527 68.868 -0.071 0.000 1.065 95 T HN 0.256 nan 8.240 nan 0.000 0.597 96 H N -0.837 118.109 119.070 -0.207 0.000 3.480 96 H HA 0.431 4.282 4.556 -1.175 0.000 0.257 96 H C 1.634 176.878 175.328 -0.140 0.000 1.196 96 H CA -0.071 55.845 56.048 -0.220 0.000 1.100 96 H CB 0.873 30.420 29.762 -0.358 0.000 1.683 96 H HN 0.430 nan 8.280 nan 0.000 0.702 97 G N 1.056 109.834 108.800 -0.037 0.000 2.195 97 G HA2 -0.292 2.963 3.960 -1.176 0.000 0.246 97 G HA3 -0.292 2.963 3.960 -1.176 0.000 0.246 97 G C 0.333 175.217 174.900 -0.027 0.000 0.984 97 G CA 0.245 45.323 45.100 -0.036 0.000 0.633 97 G HN 0.243 nan 8.290 nan 0.000 0.525 98 K N 1.384 121.771 120.400 -0.021 0.000 2.347 98 K HA 0.570 4.184 4.320 -1.176 0.000 0.262 98 K C 0.178 176.752 176.600 -0.043 0.000 1.052 98 K CA -0.736 55.535 56.287 -0.027 0.000 0.946 98 K CB 0.829 33.320 32.500 -0.016 0.000 1.220 98 K HN 0.271 nan 8.250 nan 0.000 0.450 99 E N 4.559 124.730 120.200 -0.047 0.000 2.415 99 E HA 0.067 3.711 4.350 -1.176 0.000 0.263 99 E C -0.615 175.936 176.600 -0.081 0.000 0.995 99 E CA 0.064 56.427 56.400 -0.061 0.000 0.915 99 E CB 0.349 30.017 29.700 -0.053 0.000 0.951 99 E HN 0.448 nan 8.360 nan 0.000 0.449 100 I N 4.010 124.514 120.570 -0.110 0.000 2.382 100 I HA 0.340 3.804 4.170 -1.176 0.000 0.286 100 I C 0.120 176.142 176.117 -0.159 0.000 1.002 100 I CA -0.933 60.274 61.300 -0.155 0.000 1.135 100 I CB 0.485 38.366 38.000 -0.199 0.000 1.288 100 I HN 0.683 nan 8.210 nan 0.000 0.448 101 A N 4.593 127.325 122.820 -0.147 0.000 2.540 101 A HA 0.395 4.009 4.320 -1.176 0.000 0.239 101 A C 1.479 178.950 177.584 -0.188 0.000 1.061 101 A CA 0.523 52.479 52.037 -0.134 0.000 0.758 101 A CB 0.377 19.316 19.000 -0.102 0.000 0.991 101 A HN 0.956 nan 8.150 nan 0.000 0.502 102 A N 2.724 125.430 122.820 -0.191 0.000 1.986 102 A HA 0.067 3.681 4.320 -1.176 0.000 0.220 102 A C 2.357 179.570 177.584 -0.618 0.000 1.171 102 A CA 2.464 54.311 52.037 -0.317 0.000 0.640 102 A CB -0.924 17.938 19.000 -0.229 0.000 0.811 102 A HN 1.676 nan 8.150 nan 0.000 0.451 103 A N 0.470 123.100 122.820 -0.318 0.000 1.841 103 A HA -0.214 3.400 4.320 -1.176 0.000 0.216 103 A C 1.784 179.293 177.584 -0.126 0.000 1.199 103 A CA 1.905 53.835 52.037 -0.178 0.000 0.621 103 A CB -0.806 18.164 19.000 -0.050 0.000 0.835 103 A HN 0.449 nan 8.150 nan 0.000 0.445 104 D N -0.319 120.016 120.400 -0.109 0.000 2.149 104 D HA -0.085 3.849 4.640 -1.176 0.000 0.198 104 D C 2.013 178.219 176.300 -0.157 0.000 0.990 104 D CA 1.387 55.322 54.000 -0.109 0.000 0.839 104 D CB -0.872 39.770 40.800 -0.263 0.000 0.948 104 D HN 0.467 nan 8.370 nan 0.000 0.460 105 G N 0.061 108.746 108.800 -0.191 0.000 2.476 105 G HA2 -0.309 2.945 3.960 -1.176 0.000 0.218 105 G HA3 -0.309 2.945 3.960 -1.176 0.000 0.218 105 G C 1.498 176.568 174.900 0.284 0.000 1.164 105 G CA 0.710 45.765 45.100 -0.075 0.000 0.768 105 G HN 0.375 nan 8.290 nan 0.000 0.560 106 Y N -0.152 120.328 120.300 0.299 0.000 2.256 106 Y HA -0.139 3.703 4.550 -1.180 0.000 0.288 106 Y C 2.692 178.754 175.900 0.270 0.000 1.155 106 Y CA 0.162 58.398 58.100 0.227 0.000 1.203 106 Y CB -0.125 38.233 38.460 -0.169 0.000 0.980 106 Y HN 0.153 nan 8.280 nan 0.000 0.530 107 I N -0.085 120.704 120.570 0.365 0.000 2.188 107 I HA -0.182 3.282 4.170 -1.176 0.000 0.237 107 I C 2.609 178.929 176.117 0.337 0.000 1.073 107 I CA 1.320 62.825 61.300 0.340 0.000 1.359 107 I CB -1.181 37.051 38.000 0.387 0.000 1.083 107 I HN 0.069 nan 8.210 nan 0.000 0.412 108 A N 0.522 123.527 122.820 0.309 0.000 1.971 108 A HA -0.289 3.325 4.320 -1.176 0.000 0.222 108 A C 2.470 180.160 177.584 0.176 0.000 1.182 108 A CA 2.531 54.705 52.037 0.230 0.000 0.649 108 A CB -1.234 17.720 19.000 -0.076 0.000 0.818 108 A HN 0.456 nan 8.150 nan 0.000 0.458 109 A N -1.586 121.363 122.820 0.215 0.000 1.872 109 A HA -0.023 3.591 4.320 -1.176 0.000 0.214 109 A C 2.312 179.987 177.584 0.151 0.000 1.187 109 A CA 2.160 54.319 52.037 0.204 0.000 0.614 109 A CB -1.222 18.003 19.000 0.374 0.000 0.826 109 A HN 0.432 nan 8.150 nan 0.000 0.442 110 T N 0.424 115.109 114.554 0.219 0.000 2.684 110 T HA -0.067 3.577 4.350 -1.176 0.000 0.267 110 T C 2.216 176.982 174.700 0.110 0.000 1.036 110 T CA 1.741 63.941 62.100 0.165 0.000 1.148 110 T CB -0.455 68.552 68.868 0.232 0.000 0.863 110 T HN 0.585 nan 8.240 nan 0.000 0.436 111 A N 1.380 124.282 122.820 0.136 0.000 1.873 111 A HA -0.074 3.540 4.320 -1.176 0.000 0.215 111 A C 2.219 179.833 177.584 0.050 0.000 1.186 111 A CA 1.727 53.824 52.037 0.100 0.000 0.616 111 A CB -0.525 18.557 19.000 0.136 0.000 0.823 111 A HN 0.426 nan 8.150 nan 0.000 0.442 112 K N -0.780 119.649 120.400 0.048 0.000 2.209 112 K HA -0.235 3.379 4.320 -1.176 0.000 0.204 112 K C 2.245 178.813 176.600 -0.054 0.000 1.048 112 K CA 1.600 57.890 56.287 0.005 0.000 0.940 112 K CB -0.067 32.439 32.500 0.010 0.000 0.729 112 K HN 0.536 nan 8.250 nan 0.000 0.451 113 Q N 0.304 120.039 119.800 -0.109 0.000 1.967 113 Q HA -0.171 3.463 4.340 -1.176 0.000 0.202 113 Q C 1.021 176.807 176.000 -0.356 0.000 0.985 113 Q CA 1.797 57.431 55.803 -0.283 0.000 0.839 113 Q CB -0.099 28.375 28.738 -0.440 0.000 0.906 113 Q HN 0.425 nan 8.270 nan 0.000 0.423 114 H N -0.253 118.790 119.070 -0.045 0.000 2.519 114 H HA 0.334 4.183 4.556 -1.179 0.000 0.289 114 H C -0.404 174.885 175.328 -0.065 0.000 1.040 114 H CA 0.533 56.540 56.048 -0.069 0.000 1.165 114 H CB 0.037 29.724 29.762 -0.125 0.000 1.462 114 H HN 0.160 nan 8.280 nan 0.000 0.555 115 S N 1.257 116.970 115.700 0.021 0.000 3.430 115 S HA -0.173 3.591 4.470 -1.176 0.000 0.442 115 S C 0.176 174.786 174.600 0.016 0.000 0.845 115 S CA 0.428 58.636 58.200 0.014 0.000 1.357 115 S CB -1.184 62.023 63.200 0.012 0.000 0.925 115 S HN 0.433 nan 8.310 nan 0.000 0.642 116 M N 0.899 120.510 119.600 0.018 0.000 2.690 116 M HA 0.422 4.196 4.480 -1.176 0.000 0.302 116 M C 0.082 176.401 176.300 0.031 0.000 1.234 116 M CA -0.656 54.653 55.300 0.015 0.000 0.853 116 M CB 2.218 34.815 32.600 -0.005 0.000 1.748 116 M HN 0.221 nan 8.290 nan 0.000 0.469 117 T N 1.759 116.340 114.554 0.045 0.000 2.743 117 T HA 0.422 4.066 4.350 -1.176 0.000 0.292 117 T C -0.248 174.483 174.700 0.053 0.000 0.972 117 T CA -0.430 61.697 62.100 0.044 0.000 0.967 117 T CB 0.614 69.520 68.868 0.064 0.000 0.926 117 T HN 0.324 nan 8.240 nan 0.000 0.459 118 V N 3.199 123.102 119.914 -0.019 0.000 2.686 118 V HA 0.554 3.968 4.120 -1.176 0.000 0.295 118 V C 0.541 176.559 176.094 -0.125 0.000 1.055 118 V CA -0.634 61.602 62.300 -0.105 0.000 1.050 118 V CB 1.089 32.718 31.823 -0.323 0.000 0.984 118 V HN 1.004 nan 8.190 nan 0.000 0.482 119 A N 3.723 126.506 122.820 -0.062 0.000 2.287 119 A HA 0.782 4.396 4.320 -1.176 0.000 0.317 119 A C -0.136 177.364 177.584 -0.140 0.000 1.220 119 A CA -0.318 51.698 52.037 -0.035 0.000 0.835 119 A CB 1.396 20.503 19.000 0.178 0.000 1.180 119 A HN 0.856 nan 8.150 nan 0.000 0.500 120 T N 0.528 114.954 114.554 -0.213 0.000 2.830 120 T HA 0.335 3.979 4.350 -1.176 0.000 0.322 120 T C 0.732 175.354 174.700 -0.129 0.000 1.501 120 T CA -0.167 61.837 62.100 -0.159 0.000 1.036 120 T CB 1.067 69.714 68.868 -0.368 0.000 1.379 120 T HN 0.838 nan 8.240 nan 0.000 0.493 121 R N 0.962 121.383 120.500 -0.131 0.000 2.297 121 R HA 0.164 3.798 4.340 -1.176 0.000 0.197 121 R C -0.692 175.458 176.300 -0.249 0.000 0.943 121 R CA 0.525 56.397 56.100 -0.380 0.000 1.038 121 R CB 0.027 29.736 30.300 -0.986 0.000 0.957 121 R HN 0.384 nan 8.270 nan 0.000 0.484 122 D N 2.347 122.690 120.400 -0.095 0.000 3.139 122 D HA 0.015 3.949 4.640 -1.176 0.000 0.268 122 D C 0.945 177.345 176.300 0.168 0.000 1.322 122 D CA 0.175 54.196 54.000 0.036 0.000 0.940 122 D CB 1.252 42.128 40.800 0.127 0.000 1.050 122 D HN 0.271 nan 8.370 nan 0.000 0.503 123 T N -2.509 112.106 114.554 0.101 0.000 2.737 123 T HA -0.220 3.424 4.350 -1.176 0.000 0.269 123 T C 2.188 177.125 174.700 0.394 0.000 1.040 123 T CA 1.449 63.682 62.100 0.222 0.000 1.142 123 T CB -0.524 68.495 68.868 0.251 0.000 0.861 123 T HN 0.253 nan 8.240 nan 0.000 0.456 124 G N 1.242 110.208 108.800 0.275 0.000 2.513 124 G HA2 -0.264 2.990 3.960 -1.176 0.000 0.219 124 G HA3 -0.264 2.990 3.960 -1.176 0.000 0.219 124 G C 1.865 176.889 174.900 0.207 0.000 1.160 124 G CA 1.304 46.541 45.100 0.229 0.000 0.767 124 G HN 0.579 nan 8.290 nan 0.000 0.571 125 S N 0.945 116.728 115.700 0.140 0.000 2.363 125 S HA -0.109 3.655 4.470 -1.176 0.000 0.218 125 S C 1.998 176.552 174.600 -0.077 0.000 1.035 125 S CA 1.605 59.770 58.200 -0.057 0.000 1.043 125 S CB -0.574 62.460 63.200 -0.277 0.000 0.986 125 S HN 0.336 nan 8.310 nan 0.000 0.423 126 F N 0.815 120.777 119.950 0.019 0.000 2.184 126 F HA -0.127 3.711 4.527 -1.148 0.000 0.301 126 F C 1.996 177.763 175.800 -0.056 0.000 1.076 126 F CA 0.758 58.737 58.000 -0.034 0.000 1.295 126 F CB -0.990 37.958 39.000 -0.087 0.000 1.026 126 F HN 0.106 nan 8.300 nan 0.000 0.494 127 F N 0.368 120.427 119.950 0.182 0.000 2.095 127 F HA -0.207 3.618 4.527 -1.169 0.000 0.298 127 F C 2.512 178.349 175.800 0.062 0.000 1.104 127 F CA 1.306 59.370 58.000 0.107 0.000 1.232 127 F CB -1.086 37.962 39.000 0.080 0.000 0.987 127 F HN -0.051 nan 8.300 nan 0.000 0.475 128 A N -0.565 122.389 122.820 0.223 0.000 2.070 128 A HA 0.020 3.634 4.320 -1.176 0.000 0.220 128 A C 2.116 179.744 177.584 0.073 0.000 1.159 128 A CA 1.469 53.579 52.037 0.121 0.000 0.656 128 A CB -1.107 17.930 19.000 0.062 0.000 0.800 128 A HN 0.284 nan 8.150 nan 0.000 0.453 129 A N -1.267 121.567 122.820 0.023 0.000 2.307 129 A HA 0.315 3.929 4.320 -1.176 0.000 0.218 129 A C 0.652 178.236 177.584 -0.001 0.000 1.228 129 A CA 0.725 52.752 52.037 -0.017 0.000 0.857 129 A CB -0.229 18.717 19.000 -0.090 0.000 0.897 129 A HN 0.470 nan 8.150 nan 0.000 0.495 130 D N -0.407 120.009 120.400 0.026 0.000 2.746 130 D HA -0.135 3.799 4.640 -1.176 0.000 0.241 130 D C -0.916 175.384 176.300 -0.000 0.000 1.140 130 D CA 0.958 54.965 54.000 0.011 0.000 0.707 130 D CB -1.430 39.353 40.800 -0.029 0.000 1.034 130 D HN 0.218 nan 8.370 nan 0.000 0.423 131 V N 0.802 120.714 119.914 -0.003 0.000 2.686 131 V HA 0.718 4.132 4.120 -1.176 0.000 0.306 131 V C 0.673 176.722 176.094 -0.074 0.000 1.065 131 V CA -0.745 61.560 62.300 0.008 0.000 0.894 131 V CB 1.836 33.724 31.823 0.107 0.000 1.004 131 V HN 0.502 nan 8.190 nan 0.000 0.424 132 A N 4.362 127.145 122.820 -0.061 0.000 2.567 132 A HA 0.482 4.096 4.320 -1.176 0.000 0.240 132 A C -0.140 177.363 177.584 -0.134 0.000 1.053 132 A CA 0.389 52.369 52.037 -0.094 0.000 0.755 132 A CB -0.091 18.896 19.000 -0.022 0.000 0.978 132 A HN 0.901 nan 8.150 nan 0.000 0.507 133 V N 1.980 121.755 119.914 -0.232 0.000 3.001 133 V HA 0.781 4.195 4.120 -1.176 0.000 0.314 133 V C -0.671 175.416 176.094 -0.011 0.000 1.099 133 V CA -0.555 61.614 62.300 -0.217 0.000 0.989 133 V CB 1.852 33.432 31.823 -0.405 0.000 1.040 133 V HN 0.863 nan 8.190 nan 0.000 0.434 134 F N 2.272 122.106 119.950 -0.192 0.000 2.605 134 F HA 0.514 4.325 4.527 -1.193 0.000 0.320 134 F C -0.706 174.937 175.800 -0.262 0.000 1.159 134 F CA -0.728 57.162 58.000 -0.184 0.000 0.999 134 F CB 1.814 40.696 39.000 -0.197 0.000 1.258 134 F HN 0.497 nan 8.300 nan 0.000 0.464 135 N N 7.773 125.787 118.700 -1.142 0.000 2.589 135 N HA 0.324 4.358 4.740 -1.176 0.000 0.232 135 N C -2.123 172.558 175.510 -1.381 0.000 1.015 135 N CA -2.223 50.251 53.050 -0.961 0.000 0.931 135 N CB 1.557 39.577 38.487 -0.779 0.000 1.150 135 N HN 0.355 nan 8.380 nan 0.000 0.512 136 P HA -0.039 nan 4.420 nan 0.000 0.244 136 P C 0.819 177.787 177.300 -0.553 0.000 1.211 136 P CA 0.468 63.014 63.100 -0.924 0.000 0.760 136 P CB -0.004 31.226 31.700 -0.784 0.000 0.961 137 W N -0.402 120.548 121.300 -0.583 0.000 2.942 137 W HA 0.035 3.993 4.660 -1.170 0.000 0.263 137 W C 0.946 177.356 176.519 -0.183 0.000 1.296 137 W CA 0.398 57.541 57.345 -0.338 0.000 1.504 137 W CB -0.006 29.247 29.460 -0.346 0.000 1.096 137 W HN 0.143 nan 8.180 nan 0.000 0.639 138 H N -0.360 118.665 119.070 -0.075 0.000 2.889 138 H HA 0.428 4.282 4.556 -1.170 0.000 0.279 138 H C -0.045 175.266 175.328 -0.029 0.000 1.553 138 H CA -0.357 55.661 56.048 -0.051 0.000 1.593 138 H CB 0.008 29.720 29.762 -0.083 0.000 1.718 138 H HN -0.297 nan 8.280 nan 0.000 0.901 139 L N -0.557 120.791 121.223 0.209 0.000 2.299 139 L HA 0.371 4.005 4.340 -1.176 0.000 0.268 139 L C 0.402 177.437 176.870 0.275 0.000 1.012 139 L CA -0.404 54.559 54.840 0.205 0.000 0.816 139 L CB 0.558 42.704 42.059 0.145 0.000 1.355 139 L HN 0.855 nan 8.230 nan 0.000 0.457 140 E N 0.000 120.353 120.200 0.256 0.000 2.725 140 E HA 0.000 3.644 4.350 -1.176 0.000 0.291 140 E CA 0.000 56.532 56.400 0.219 0.000 0.976 140 E CB 0.000 29.820 29.700 0.200 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440