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 2emq_1_A DATA FIRST_RESID 10 DATA SEQUENCE QMTVKPFLIP ADKVAHVQPG NYLDHALLVL TKTGYSAIPV LDTSYKLHGL DATA SEQUENCE ISMTMMMDAI LGLERIEFER LETMKVEEVM NRNIPRLRLD DSLMKAVGLI DATA SEQUENCE VNHPFVCVEN DDGYFAGIFT RREVLKQLNK QLHRP 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.021 176.000 0.035 0.000 1.003 10 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 10 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 11 M N 0.440 120.076 119.600 0.060 0.000 2.114 11 M HA 0.487 4.581 4.480 -0.644 0.000 0.293 11 M C 0.681 177.028 176.300 0.079 0.000 1.201 11 M CA 0.338 55.692 55.300 0.090 0.000 1.107 11 M CB 0.617 33.316 32.600 0.165 0.000 1.405 11 M HN 0.336 nan 8.290 nan 0.000 0.486 12 T N -0.569 114.046 114.554 0.101 0.000 2.888 12 T HA 0.350 4.314 4.350 -0.644 0.000 0.288 12 T C 0.991 175.756 174.700 0.109 0.000 1.063 12 T CA -0.820 61.314 62.100 0.055 0.000 1.010 12 T CB 1.766 70.648 68.868 0.024 0.000 1.214 12 T HN 0.445 nan 8.240 nan 0.000 0.533 13 V N 1.816 121.728 119.914 -0.003 0.000 2.343 13 V HA -0.097 3.636 4.120 -0.644 0.000 0.247 13 V C 3.102 179.298 176.094 0.170 0.000 1.051 13 V CA 2.446 64.744 62.300 -0.003 0.000 1.036 13 V CB -1.374 30.340 31.823 -0.182 0.000 0.654 13 V HN 1.045 nan 8.190 nan 0.000 0.451 14 K N 0.258 120.711 120.400 0.089 0.000 2.227 14 K HA -0.278 3.656 4.320 -0.644 0.000 0.208 14 K C 0.477 177.133 176.600 0.094 0.000 1.045 14 K CA 2.583 58.915 56.287 0.075 0.000 0.931 14 K CB -2.636 29.884 32.500 0.033 0.000 0.721 14 K HN 0.656 nan 8.250 nan 0.000 0.469 15 P HA 0.091 nan 4.420 nan 0.000 0.221 15 P C 0.654 177.918 177.300 -0.059 0.000 1.155 15 P CA 0.502 63.582 63.100 -0.034 0.000 0.812 15 P CB 0.142 31.734 31.700 -0.179 0.000 0.801 16 F N -1.558 118.472 119.950 0.133 0.000 2.721 16 F HA 0.236 4.375 4.527 -0.647 0.000 0.301 16 F C 1.079 176.965 175.800 0.143 0.000 1.096 16 F CA -0.669 57.421 58.000 0.150 0.000 1.308 16 F CB -0.773 38.379 39.000 0.254 0.000 1.086 16 F HN -0.176 nan 8.300 nan 0.000 0.587 17 L N 2.360 123.784 121.223 0.335 0.000 2.462 17 L HA 0.180 4.133 4.340 -0.644 0.000 0.272 17 L C -0.108 176.827 176.870 0.109 0.000 1.166 17 L CA 0.056 55.024 54.840 0.212 0.000 0.880 17 L CB 0.324 42.465 42.059 0.137 0.000 1.142 17 L HN -0.018 nan 8.230 nan 0.000 0.473 18 I N 8.317 128.935 120.570 0.080 0.000 2.337 18 I HA 0.243 4.027 4.170 -0.644 0.000 0.291 18 I C -1.738 174.387 176.117 0.014 0.000 1.046 18 I CA -1.927 59.402 61.300 0.047 0.000 1.324 18 I CB 0.837 38.865 38.000 0.046 0.000 1.409 18 I HN 0.546 nan 8.210 nan 0.000 0.494 19 P HA -0.046 nan 4.420 nan 0.000 0.268 19 P C 0.435 177.751 177.300 0.026 0.000 1.208 19 P CA -0.015 63.084 63.100 -0.002 0.000 0.777 19 P CB 1.006 32.713 31.700 0.012 0.000 0.875 20 A N 3.458 126.291 122.820 0.022 0.000 1.917 20 A HA -0.254 3.679 4.320 -0.644 0.000 0.219 20 A C 1.750 179.480 177.584 0.243 0.000 1.182 20 A CA 2.386 54.540 52.037 0.195 0.000 0.633 20 A CB -1.735 17.470 19.000 0.342 0.000 0.819 20 A HN 0.681 nan 8.150 nan 0.000 0.448 21 D N -0.860 119.642 120.400 0.170 0.000 2.271 21 D HA -0.111 4.142 4.640 -0.644 0.000 0.207 21 D C 1.258 177.633 176.300 0.126 0.000 0.983 21 D CA 1.481 55.566 54.000 0.143 0.000 0.878 21 D CB -0.221 40.623 40.800 0.074 0.000 0.920 21 D HN 0.245 nan 8.370 nan 0.000 0.479 22 K N -0.450 120.018 120.400 0.113 0.000 2.397 22 K HA 0.315 4.248 4.320 -0.644 0.000 0.202 22 K C -0.173 176.499 176.600 0.121 0.000 1.022 22 K CA -0.114 56.233 56.287 0.100 0.000 1.141 22 K CB 0.833 33.378 32.500 0.076 0.000 0.857 22 K HN 0.174 nan 8.250 nan 0.000 0.514 23 V N 0.926 120.930 119.914 0.149 0.000 2.540 23 V HA 0.675 4.409 4.120 -0.644 0.000 0.302 23 V C 0.116 176.305 176.094 0.158 0.000 1.035 23 V CA -1.611 60.772 62.300 0.138 0.000 0.873 23 V CB 1.391 33.298 31.823 0.141 0.000 0.992 23 V HN 0.352 nan 8.190 nan 0.000 0.428 24 A N 4.564 127.458 122.820 0.123 0.000 2.407 24 A HA 0.703 4.636 4.320 -0.644 0.000 0.248 24 A C 0.003 177.648 177.584 0.101 0.000 1.082 24 A CA 0.031 52.134 52.037 0.110 0.000 0.785 24 A CB 0.156 19.192 19.000 0.060 0.000 1.020 24 A HN 1.221 nan 8.150 nan 0.000 0.489 25 H N -1.339 117.694 119.070 -0.062 0.000 2.960 25 H HA 0.716 4.898 4.556 -0.623 0.000 0.323 25 H C -1.451 173.829 175.328 -0.079 0.000 1.326 25 H CA -0.330 55.639 56.048 -0.132 0.000 1.124 25 H CB 0.848 30.452 29.762 -0.264 0.000 1.853 25 H HN 1.143 nan 8.280 nan 0.000 0.536 26 V N -0.957 118.792 119.914 -0.275 0.000 3.049 26 V HA 0.494 4.227 4.120 -0.644 0.000 0.309 26 V C -0.923 175.125 176.094 -0.078 0.000 1.148 26 V CA -1.100 61.056 62.300 -0.240 0.000 0.990 26 V CB 1.751 33.520 31.823 -0.090 0.000 1.039 26 V HN 0.725 nan 8.190 nan 0.000 0.430 27 Q N 3.820 123.590 119.800 -0.050 0.000 2.261 27 Q HA 0.435 4.389 4.340 -0.644 0.000 0.252 27 Q C -1.800 174.205 176.000 0.008 0.000 0.915 27 Q CA -1.833 53.971 55.803 0.002 0.000 0.915 27 Q CB 1.240 29.976 28.738 -0.002 0.000 1.204 27 Q HN 0.634 nan 8.270 nan 0.000 0.421 28 P HA -0.159 nan 4.420 nan 0.000 0.227 28 P C 0.267 177.571 177.300 0.007 0.000 1.145 28 P CA 1.225 64.361 63.100 0.060 0.000 0.769 28 P CB 0.319 32.120 31.700 0.168 0.000 0.769 29 G N -1.339 107.440 108.800 -0.034 0.000 3.159 29 G HA2 0.039 3.613 3.960 -0.644 0.000 0.232 29 G HA3 0.039 3.613 3.960 -0.644 0.000 0.232 29 G C 0.383 175.145 174.900 -0.231 0.000 1.116 29 G CA -0.303 44.731 45.100 -0.109 0.000 0.767 29 G HN 0.299 nan 8.290 nan 0.000 0.547 30 N N 0.111 118.718 118.700 -0.154 0.000 2.508 30 N HA 0.230 4.584 4.740 -0.644 0.000 0.264 30 N C -0.928 174.498 175.510 -0.140 0.000 1.216 30 N CA -0.393 52.554 53.050 -0.172 0.000 0.943 30 N CB 0.759 39.264 38.487 0.029 0.000 1.113 30 N HN 0.034 nan 8.380 nan 0.000 0.447 31 Y N 1.242 121.573 120.300 0.051 0.000 2.336 31 Y HA 0.031 4.197 4.550 -0.640 0.000 0.331 31 Y C 1.572 177.525 175.900 0.087 0.000 1.211 31 Y CA -0.380 57.755 58.100 0.058 0.000 1.346 31 Y CB 0.435 38.921 38.460 0.043 0.000 1.271 31 Y HN 0.424 nan 8.280 nan 0.000 0.538 32 L N 1.174 122.548 121.223 0.251 0.000 2.021 32 L HA -0.296 3.657 4.340 -0.644 0.000 0.215 32 L C 2.039 178.992 176.870 0.139 0.000 1.074 32 L CA 1.961 56.895 54.840 0.155 0.000 0.760 32 L CB -0.536 41.599 42.059 0.127 0.000 0.889 32 L HN 0.740 nan 8.230 nan 0.000 0.433 33 D N -1.044 119.446 120.400 0.151 0.000 2.228 33 D HA -0.296 3.958 4.640 -0.644 0.000 0.203 33 D C 1.852 178.228 176.300 0.127 0.000 0.988 33 D CA 1.824 55.890 54.000 0.110 0.000 0.864 33 D CB -0.435 40.418 40.800 0.089 0.000 0.928 33 D HN 0.495 nan 8.370 nan 0.000 0.469 34 H N 0.789 119.904 119.070 0.075 0.000 2.343 34 H HA 0.286 4.454 4.556 -0.647 0.000 0.303 34 H C 2.160 177.499 175.328 0.019 0.000 1.068 34 H CA 2.203 58.277 56.048 0.044 0.000 1.359 34 H CB -0.322 29.466 29.762 0.043 0.000 1.402 34 H HN 0.125 nan 8.280 nan 0.000 0.515 35 A N 1.049 123.847 122.820 -0.036 0.000 1.940 35 A HA -0.126 3.808 4.320 -0.644 0.000 0.219 35 A C 2.566 180.101 177.584 -0.081 0.000 1.176 35 A CA 1.499 53.477 52.037 -0.098 0.000 0.631 35 A CB -1.104 17.896 19.000 -0.001 0.000 0.814 35 A HN 0.550 nan 8.150 nan 0.000 0.446 36 L N -0.870 120.338 121.223 -0.025 0.000 2.012 36 L HA -0.159 3.795 4.340 -0.644 0.000 0.210 36 L C 2.516 179.359 176.870 -0.044 0.000 1.073 36 L CA 1.660 56.493 54.840 -0.012 0.000 0.748 36 L CB -0.200 41.868 42.059 0.015 0.000 0.891 36 L HN 0.529 nan 8.230 nan 0.000 0.431 37 L N -1.083 120.097 121.223 -0.071 0.000 2.017 37 L HA -0.228 3.725 4.340 -0.644 0.000 0.208 37 L C 2.410 179.215 176.870 -0.107 0.000 1.073 37 L CA 1.352 56.145 54.840 -0.079 0.000 0.745 37 L CB -0.115 41.904 42.059 -0.066 0.000 0.894 37 L HN 0.088 nan 8.230 nan 0.000 0.432 38 V N 0.157 119.957 119.914 -0.190 0.000 2.295 38 V HA -0.332 3.402 4.120 -0.644 0.000 0.246 38 V C 2.448 178.498 176.094 -0.073 0.000 1.049 38 V CA 1.889 64.094 62.300 -0.158 0.000 1.024 38 V CB -0.469 31.212 31.823 -0.235 0.000 0.648 38 V HN 0.400 nan 8.190 nan 0.000 0.447 39 L N -0.125 121.065 121.223 -0.055 0.000 2.079 39 L HA -0.211 3.743 4.340 -0.644 0.000 0.210 39 L C 2.621 179.489 176.870 -0.003 0.000 1.081 39 L CA 2.056 56.893 54.840 -0.005 0.000 0.752 39 L CB -0.977 41.089 42.059 0.012 0.000 0.896 39 L HN 0.390 nan 8.230 nan 0.000 0.433 40 T N -0.812 113.730 114.554 -0.019 0.000 2.833 40 T HA -0.185 3.778 4.350 -0.644 0.000 0.269 40 T C 1.716 176.404 174.700 -0.021 0.000 1.054 40 T CA 1.243 63.333 62.100 -0.017 0.000 1.135 40 T CB -0.066 68.787 68.868 -0.024 0.000 0.869 40 T HN 0.330 nan 8.240 nan 0.000 0.466 41 K N 1.181 121.566 120.400 -0.026 0.000 2.374 41 K HA 0.111 4.045 4.320 -0.644 0.000 0.196 41 K C 1.152 177.738 176.600 -0.023 0.000 1.023 41 K CA 0.141 56.413 56.287 -0.025 0.000 1.103 41 K CB 0.432 32.917 32.500 -0.026 0.000 0.848 41 K HN 0.439 nan 8.250 nan 0.000 0.528 42 T N -3.173 111.373 114.554 -0.013 0.000 2.884 42 T HA 0.344 4.308 4.350 -0.644 0.000 0.277 42 T C 0.998 175.665 174.700 -0.055 0.000 0.976 42 T CA -0.690 61.407 62.100 -0.006 0.000 0.956 42 T CB 1.747 70.653 68.868 0.063 0.000 1.113 42 T HN 0.055 nan 8.240 nan 0.000 0.554 43 G N -0.378 108.325 108.800 -0.162 0.000 3.690 43 G HA2 0.414 3.987 3.960 -0.644 0.000 0.283 43 G HA3 0.414 3.987 3.960 -0.644 0.000 0.283 43 G C -0.828 173.840 174.900 -0.387 0.000 1.057 43 G CA -0.353 44.582 45.100 -0.274 0.000 0.821 43 G HN 0.587 nan 8.290 nan 0.000 0.526 44 Y N 0.018 120.306 120.300 -0.019 0.000 2.509 44 Y HA 0.340 4.506 4.550 -0.641 0.000 0.341 44 Y C 1.730 177.682 175.900 0.086 0.000 1.038 44 Y CA -0.660 57.444 58.100 0.008 0.000 1.089 44 Y CB 2.082 40.483 38.460 -0.100 0.000 1.241 44 Y HN 0.103 nan 8.280 nan 0.000 0.468 45 S N 0.649 116.572 115.700 0.372 0.000 2.368 45 S HA 0.141 4.225 4.470 -0.644 0.000 0.225 45 S C 0.724 175.472 174.600 0.247 0.000 1.030 45 S CA 0.814 59.171 58.200 0.262 0.000 0.999 45 S CB -0.207 63.143 63.200 0.251 0.000 0.844 45 S HN 0.691 nan 8.310 nan 0.000 0.459 46 A N 0.946 123.989 122.820 0.371 0.000 2.486 46 A HA 0.833 4.766 4.320 -0.644 0.000 0.289 46 A C -0.782 176.991 177.584 0.316 0.000 1.176 46 A CA -1.145 51.054 52.037 0.270 0.000 0.757 46 A CB 1.042 20.145 19.000 0.171 0.000 1.337 46 A HN 0.768 nan 8.150 nan 0.000 0.423 47 I N -2.258 118.423 120.570 0.186 0.000 2.582 47 I HA 0.599 4.382 4.170 -0.644 0.000 0.292 47 I C -3.040 173.110 176.117 0.055 0.000 1.066 47 I CA -2.741 58.628 61.300 0.114 0.000 1.053 47 I CB 2.231 40.258 38.000 0.044 0.000 1.241 47 I HN 0.187 nan 8.210 nan 0.000 0.421 48 P HA 0.110 nan 4.420 nan 0.000 0.268 48 P C -0.662 176.541 177.300 -0.162 0.000 1.205 48 P CA -0.127 62.863 63.100 -0.183 0.000 0.771 48 P CB 0.896 32.255 31.700 -0.568 0.000 0.858 49 V N 5.190 125.015 119.914 -0.148 0.000 2.313 49 V HA 0.284 4.017 4.120 -0.644 0.000 0.278 49 V C 0.133 176.122 176.094 -0.176 0.000 1.017 49 V CA -0.228 62.022 62.300 -0.083 0.000 0.823 49 V CB 0.303 32.125 31.823 -0.001 0.000 1.010 49 V HN 0.357 nan 8.190 nan 0.000 0.443 50 L N 4.506 125.623 121.223 -0.177 0.000 2.334 50 L HA 0.613 4.567 4.340 -0.644 0.000 0.276 50 L C 0.206 176.932 176.870 -0.241 0.000 1.014 50 L CA -0.856 53.776 54.840 -0.348 0.000 0.815 50 L CB 1.968 43.674 42.059 -0.588 0.000 1.268 50 L HN 0.662 nan 8.230 nan 0.000 0.428 51 D N -0.890 119.265 120.400 -0.408 0.000 2.403 51 D HA 0.077 4.331 4.640 -0.644 0.000 0.278 51 D C 1.217 177.506 176.300 -0.018 0.000 1.230 51 D CA 0.039 53.934 54.000 -0.174 0.000 1.062 51 D CB 0.097 40.814 40.800 -0.139 0.000 1.119 51 D HN 0.654 nan 8.370 nan 0.000 0.557 52 T N -3.394 111.189 114.554 0.049 0.000 2.915 52 T HA -0.089 3.875 4.350 -0.644 0.000 0.269 52 T C 1.660 176.439 174.700 0.132 0.000 1.071 52 T CA 1.016 63.172 62.100 0.092 0.000 1.132 52 T CB -0.660 68.252 68.868 0.075 0.000 0.878 52 T HN 0.262 nan 8.240 nan 0.000 0.479 53 S N 0.034 115.821 115.700 0.146 0.000 2.562 53 S HA 0.161 4.245 4.470 -0.644 0.000 0.221 53 S C 0.377 175.214 174.600 0.395 0.000 0.975 53 S CA -0.051 58.293 58.200 0.240 0.000 0.918 53 S CB -0.661 62.703 63.200 0.272 0.000 0.772 53 S HN 0.578 nan 8.310 nan 0.000 0.531 54 Y N 0.651 121.000 120.300 0.083 0.000 4.716 54 Y HA -0.187 4.024 4.550 -0.565 0.000 0.245 54 Y C -0.213 175.768 175.900 0.134 0.000 1.061 54 Y CA 0.100 58.243 58.100 0.072 0.000 2.094 54 Y CB -1.504 37.016 38.460 0.101 0.000 1.598 54 Y HN 0.041 nan 8.280 nan 0.000 0.687 55 K N 1.462 121.899 120.400 0.061 0.000 2.258 55 K HA 0.362 4.295 4.320 -0.644 0.000 0.284 55 K C -0.103 176.351 176.600 -0.244 0.000 1.051 55 K CA -0.813 55.437 56.287 -0.061 0.000 0.923 55 K CB 1.160 33.616 32.500 -0.073 0.000 1.046 55 K HN 0.239 nan 8.250 nan 0.000 0.474 56 L N 3.940 125.102 121.223 -0.101 0.000 2.462 56 L HA 0.005 3.958 4.340 -0.644 0.000 0.272 56 L C 0.752 177.633 176.870 0.019 0.000 1.166 56 L CA 1.031 55.798 54.840 -0.122 0.000 0.880 56 L CB -0.022 42.052 42.059 0.024 0.000 1.142 56 L HN 0.658 nan 8.230 nan 0.000 0.473 57 H N 3.520 122.544 119.070 -0.077 0.000 2.750 57 H HA 0.472 4.650 4.556 -0.631 0.000 0.263 57 H C 0.770 176.069 175.328 -0.048 0.000 0.964 57 H CA -0.184 55.834 56.048 -0.051 0.000 1.205 57 H CB 0.887 30.624 29.762 -0.042 0.000 1.454 57 H HN 0.823 nan 8.280 nan 0.000 0.503 58 G N 0.237 109.069 108.800 0.055 0.000 2.352 58 G HA2 0.181 3.755 3.960 -0.644 0.000 0.283 58 G HA3 0.181 3.755 3.960 -0.644 0.000 0.283 58 G C -2.054 172.837 174.900 -0.015 0.000 1.308 58 G CA -0.978 44.129 45.100 0.012 0.000 0.892 58 G HN 0.005 nan 8.290 nan 0.000 0.504 59 L N 0.111 121.328 121.223 -0.011 0.000 2.341 59 L HA 0.868 4.821 4.340 -0.644 0.000 0.267 59 L C -0.386 176.491 176.870 0.013 0.000 1.009 59 L CA -1.045 53.793 54.840 -0.002 0.000 0.819 59 L CB 2.325 44.368 42.059 -0.026 0.000 1.323 59 L HN 0.683 nan 8.230 nan 0.000 0.425 60 I N 1.024 121.612 120.570 0.030 0.000 2.656 60 I HA 0.551 4.335 4.170 -0.644 0.000 0.292 60 I C -0.728 175.419 176.117 0.051 0.000 1.144 60 I CA 0.091 61.411 61.300 0.034 0.000 1.038 60 I CB 2.109 40.126 38.000 0.029 0.000 1.244 60 I HN 0.825 nan 8.210 nan 0.000 0.420 61 S N 5.978 121.708 115.700 0.050 0.000 2.704 61 S HA 0.505 4.589 4.470 -0.644 0.000 0.296 61 S C 0.575 175.206 174.600 0.052 0.000 1.138 61 S CA -0.948 57.288 58.200 0.061 0.000 0.875 61 S CB 1.962 65.201 63.200 0.065 0.000 1.151 61 S HN 0.732 nan 8.310 nan 0.000 0.500 62 M N 0.607 120.239 119.600 0.055 0.000 2.229 62 M HA -0.063 4.031 4.480 -0.644 0.000 0.264 62 M C 1.938 178.270 176.300 0.054 0.000 1.063 62 M CA 1.329 56.662 55.300 0.054 0.000 1.114 62 M CB -1.006 31.626 32.600 0.052 0.000 1.387 62 M HN 0.819 nan 8.290 nan 0.000 0.420 63 T N 0.850 115.432 114.554 0.047 0.000 2.788 63 T HA -0.112 3.852 4.350 -0.644 0.000 0.268 63 T C 1.780 176.500 174.700 0.034 0.000 1.044 63 T CA 1.210 63.334 62.100 0.039 0.000 1.139 63 T CB -0.116 68.771 68.868 0.032 0.000 0.867 63 T HN 0.348 nan 8.240 nan 0.000 0.454 64 M N 0.121 119.741 119.600 0.035 0.000 2.086 64 M HA -0.073 4.021 4.480 -0.644 0.000 0.261 64 M C 2.361 178.682 176.300 0.034 0.000 1.067 64 M CA 1.753 57.071 55.300 0.030 0.000 1.116 64 M CB -0.375 32.242 32.600 0.030 0.000 1.348 64 M HN 0.291 nan 8.290 nan 0.000 0.407 65 M N -0.656 118.972 119.600 0.045 0.000 2.064 65 M HA -0.204 3.890 4.480 -0.644 0.000 0.260 65 M C 2.261 178.593 176.300 0.054 0.000 1.073 65 M CA 1.314 56.647 55.300 0.055 0.000 1.124 65 M CB -0.449 32.193 32.600 0.070 0.000 1.326 65 M HN 0.236 nan 8.290 nan 0.000 0.410 66 M N 0.196 119.833 119.600 0.062 0.000 2.106 66 M HA -0.234 3.859 4.480 -0.644 0.000 0.259 66 M C 1.628 177.934 176.300 0.010 0.000 1.068 66 M CA 1.734 57.064 55.300 0.050 0.000 1.100 66 M CB -1.611 31.027 32.600 0.063 0.000 1.351 66 M HN 0.230 nan 8.290 nan 0.000 0.404 67 D N -0.023 120.385 120.400 0.014 0.000 2.263 67 D HA -0.030 4.224 4.640 -0.644 0.000 0.208 67 D C 1.585 177.883 176.300 -0.003 0.000 0.971 67 D CA 1.272 55.274 54.000 0.002 0.000 0.867 67 D CB 0.187 40.992 40.800 0.008 0.000 0.929 67 D HN 0.343 nan 8.370 nan 0.000 0.492 68 A N -0.185 122.638 122.820 0.005 0.000 2.238 68 A HA 0.175 4.109 4.320 -0.644 0.000 0.210 68 A C 1.762 179.342 177.584 -0.006 0.000 1.179 68 A CA 0.125 52.164 52.037 0.003 0.000 0.827 68 A CB -0.398 18.611 19.000 0.016 0.000 0.856 68 A HN 0.442 nan 8.150 nan 0.000 0.488 69 I N -3.868 116.690 120.570 -0.021 0.000 3.947 69 I HA 0.413 4.197 4.170 -0.644 0.000 0.327 69 I C -0.569 175.487 176.117 -0.102 0.000 1.519 69 I CA -0.303 60.967 61.300 -0.050 0.000 1.122 69 I CB 0.249 38.224 38.000 -0.041 0.000 1.146 69 I HN -0.114 nan 8.210 nan 0.000 0.442 70 L N 3.331 124.505 121.223 -0.081 0.000 2.363 70 L HA 0.472 4.426 4.340 -0.644 0.000 0.286 70 L C 1.053 177.878 176.870 -0.076 0.000 1.106 70 L CA -0.238 54.545 54.840 -0.094 0.000 0.859 70 L CB 0.406 42.426 42.059 -0.064 0.000 1.223 70 L HN 0.370 nan 8.230 nan 0.000 0.446 71 G N 2.373 111.118 108.800 -0.091 0.000 2.588 71 G HA2 0.342 3.915 3.960 -0.644 0.000 0.281 71 G HA3 0.342 3.915 3.960 -0.644 0.000 0.281 71 G C 0.854 175.721 174.900 -0.055 0.000 1.236 71 G CA -0.616 44.445 45.100 -0.066 0.000 0.969 71 G HN 0.566 nan 8.290 nan 0.000 0.504 72 L N -0.992 120.207 121.223 -0.041 0.000 2.109 72 L HA 0.041 3.995 4.340 -0.644 0.000 0.207 72 L C 2.592 179.441 176.870 -0.034 0.000 1.086 72 L CA 1.200 56.020 54.840 -0.033 0.000 0.760 72 L CB -0.082 41.962 42.059 -0.025 0.000 0.910 72 L HN 0.619 nan 8.230 nan 0.000 0.437 73 E N -0.349 119.829 120.200 -0.038 0.000 2.431 73 E HA 0.100 4.063 4.350 -0.644 0.000 0.200 73 E C 0.043 176.615 176.600 -0.047 0.000 0.995 73 E CA -0.075 56.304 56.400 -0.035 0.000 0.915 73 E CB 0.617 30.301 29.700 -0.027 0.000 0.930 73 E HN 0.409 nan 8.360 nan 0.000 0.496 74 R N -0.092 120.365 120.500 -0.071 0.000 2.765 74 R HA 0.319 4.273 4.340 -0.644 0.000 0.277 74 R C -1.358 174.835 176.300 -0.177 0.000 1.028 74 R CA -0.774 55.262 56.100 -0.106 0.000 0.860 74 R CB 0.239 30.487 30.300 -0.086 0.000 1.270 74 R HN -0.142 nan 8.270 nan 0.000 0.484 75 I N 2.031 122.421 120.570 -0.300 0.000 2.311 75 I HA 0.082 3.866 4.170 -0.644 0.000 0.297 75 I C 0.141 175.900 176.117 -0.597 0.000 1.131 75 I CA -0.061 60.934 61.300 -0.508 0.000 1.289 75 I CB 0.699 38.200 38.000 -0.831 0.000 1.446 75 I HN 0.521 nan 8.210 nan 0.000 0.524 76 E N 5.679 125.690 120.200 -0.315 0.000 2.214 76 E HA -0.054 3.909 4.350 -0.644 0.000 0.291 76 E C 0.399 176.938 176.600 -0.101 0.000 1.137 76 E CA -0.007 56.291 56.400 -0.170 0.000 1.175 76 E CB -0.085 29.564 29.700 -0.085 0.000 1.071 76 E HN 0.545 nan 8.360 nan 0.000 0.467 77 F N 1.893 121.842 119.950 -0.002 0.000 2.250 77 F HA -0.210 3.930 4.527 -0.645 0.000 0.301 77 F C 2.515 178.310 175.800 -0.007 0.000 1.077 77 F CA 1.188 59.187 58.000 -0.002 0.000 1.348 77 F CB -0.304 38.695 39.000 -0.001 0.000 1.040 77 F HN 0.399 nan 8.300 nan 0.000 0.509 78 E N 1.082 121.379 120.200 0.162 0.000 2.267 78 E HA -0.237 3.727 4.350 -0.644 0.000 0.197 78 E C 1.920 178.547 176.600 0.045 0.000 0.998 78 E CA 1.170 57.618 56.400 0.080 0.000 0.830 78 E CB -0.664 29.062 29.700 0.043 0.000 0.751 78 E HN 0.422 nan 8.360 nan 0.000 0.491 79 R N 0.423 120.953 120.500 0.050 0.000 2.148 79 R HA 0.106 4.060 4.340 -0.644 0.000 0.223 79 R C 2.621 178.946 176.300 0.043 0.000 1.088 79 R CA 0.799 56.918 56.100 0.031 0.000 0.985 79 R CB -0.316 30.000 30.300 0.026 0.000 0.880 79 R HN 0.204 nan 8.270 nan 0.000 0.451 80 L N 0.654 121.924 121.223 0.078 0.000 2.349 80 L HA -0.169 3.785 4.340 -0.644 0.000 0.220 80 L C 2.737 179.635 176.870 0.047 0.000 1.130 80 L CA 1.642 56.534 54.840 0.087 0.000 0.791 80 L CB -0.702 41.426 42.059 0.115 0.000 0.918 80 L HN 0.414 nan 8.230 nan 0.000 0.444 81 E N -0.026 120.160 120.200 -0.024 0.000 2.385 81 E HA -0.104 3.860 4.350 -0.644 0.000 0.194 81 E C 1.993 178.358 176.600 -0.393 0.000 1.013 81 E CA 1.144 57.454 56.400 -0.150 0.000 0.866 81 E CB -0.409 29.216 29.700 -0.125 0.000 0.832 81 E HN 0.615 nan 8.360 nan 0.000 0.500 82 T N -3.320 111.103 114.554 -0.219 0.000 2.975 82 T HA 0.409 4.373 4.350 -0.644 0.000 0.257 82 T C 0.841 175.575 174.700 0.056 0.000 1.003 82 T CA -0.295 61.670 62.100 -0.225 0.000 0.932 82 T CB -0.233 68.570 68.868 -0.107 0.000 1.087 82 T HN 0.238 nan 8.240 nan 0.000 0.512 83 M N 1.877 121.555 119.600 0.130 0.000 2.264 83 M HA 0.503 4.596 4.480 -0.644 0.000 0.352 83 M C -0.424 176.050 176.300 0.289 0.000 1.173 83 M CA -0.625 54.784 55.300 0.182 0.000 1.075 83 M CB 1.635 34.299 32.600 0.107 0.000 1.621 83 M HN -0.081 nan 8.290 nan 0.000 0.457 84 K N 0.587 121.107 120.400 0.200 0.000 2.090 84 K HA 0.245 4.178 4.320 -0.644 0.000 0.249 84 K C 1.075 177.717 176.600 0.069 0.000 0.995 84 K CA -0.551 55.795 56.287 0.098 0.000 0.914 84 K CB 1.355 33.847 32.500 -0.013 0.000 1.057 84 K HN 0.589 nan 8.250 nan 0.000 0.462 85 V N -0.331 119.610 119.914 0.045 0.000 2.490 85 V HA -0.263 3.470 4.120 -0.644 0.000 0.250 85 V C 1.722 177.836 176.094 0.034 0.000 1.061 85 V CA 2.044 64.370 62.300 0.043 0.000 1.064 85 V CB -0.877 30.968 31.823 0.036 0.000 0.670 85 V HN 0.946 nan 8.190 nan 0.000 0.461 86 E N 0.766 120.982 120.200 0.026 0.000 2.209 86 E HA -0.303 3.661 4.350 -0.644 0.000 0.196 86 E C 1.882 178.490 176.600 0.013 0.000 0.993 86 E CA 1.910 58.321 56.400 0.018 0.000 0.819 86 E CB -0.521 29.184 29.700 0.009 0.000 0.745 86 E HN 0.790 nan 8.360 nan 0.000 0.477 87 E N 0.307 120.521 120.200 0.023 0.000 2.358 87 E HA -0.037 3.926 4.350 -0.644 0.000 0.195 87 E C 1.689 178.302 176.600 0.022 0.000 1.010 87 E CA 0.792 57.205 56.400 0.022 0.000 0.856 87 E CB 0.578 30.298 29.700 0.034 0.000 0.795 87 E HN 0.175 nan 8.360 nan 0.000 0.504 88 V N 1.156 121.086 119.914 0.027 0.000 3.151 88 V HA 0.048 3.782 4.120 -0.644 0.000 0.241 88 V C 1.080 177.187 176.094 0.021 0.000 1.173 88 V CA 0.075 62.390 62.300 0.026 0.000 1.154 88 V CB -0.176 31.669 31.823 0.036 0.000 0.898 88 V HN 0.293 nan 8.190 nan 0.000 0.473 89 M N 1.331 120.944 119.600 0.022 0.000 2.233 89 M HA 0.071 4.165 4.480 -0.644 0.000 0.307 89 M C 0.065 176.371 176.300 0.010 0.000 1.026 89 M CA 0.771 56.082 55.300 0.018 0.000 1.109 89 M CB -0.332 32.281 32.600 0.022 0.000 1.463 89 M HN 0.248 nan 8.290 nan 0.000 0.436 90 N N 0.569 119.272 118.700 0.006 0.000 2.425 90 N HA 0.304 4.658 4.740 -0.644 0.000 0.268 90 N C -0.081 175.426 175.510 -0.004 0.000 0.991 90 N CA -0.476 52.574 53.050 -0.000 0.000 0.931 90 N CB 1.072 39.558 38.487 -0.001 0.000 1.130 90 N HN 0.669 nan 8.380 nan 0.000 0.493 91 R N 1.925 122.421 120.500 -0.008 0.000 2.189 91 R HA 0.180 4.134 4.340 -0.644 0.000 0.203 91 R C -0.220 176.071 176.300 -0.014 0.000 1.012 91 R CA 0.202 56.295 56.100 -0.010 0.000 1.015 91 R CB 0.091 30.378 30.300 -0.022 0.000 0.938 91 R HN 0.486 nan 8.270 nan 0.000 0.472 92 N N 2.439 121.132 118.700 -0.013 0.000 2.819 92 N HA 0.087 4.441 4.740 -0.644 0.000 0.284 92 N C -0.396 175.102 175.510 -0.019 0.000 1.196 92 N CA 0.414 53.456 53.050 -0.013 0.000 1.114 92 N CB 0.004 38.487 38.487 -0.006 0.000 1.437 92 N HN 0.309 nan 8.380 nan 0.000 0.518 93 I N -1.683 118.866 120.570 -0.035 0.000 2.740 93 I HA 0.678 4.462 4.170 -0.644 0.000 0.303 93 I C -2.329 173.727 176.117 -0.102 0.000 1.044 93 I CA -2.427 58.829 61.300 -0.073 0.000 1.064 93 I CB 2.069 40.020 38.000 -0.081 0.000 1.249 93 I HN -0.036 nan 8.210 nan 0.000 0.433 94 P HA 0.347 nan 4.420 nan 0.000 0.275 94 P C -1.301 175.919 177.300 -0.133 0.000 1.228 94 P CA -0.324 62.658 63.100 -0.197 0.000 0.786 94 P CB 0.778 32.245 31.700 -0.390 0.000 0.927 95 R N 1.732 122.183 120.500 -0.081 0.000 2.564 95 R HA 0.592 4.546 4.340 -0.644 0.000 0.284 95 R C -0.579 175.693 176.300 -0.046 0.000 1.031 95 R CA -0.865 55.213 56.100 -0.037 0.000 0.904 95 R CB 1.835 32.130 30.300 -0.009 0.000 1.199 95 R HN 0.432 nan 8.270 nan 0.000 0.443 96 L N 1.872 123.069 121.223 -0.042 0.000 2.330 96 L HA 0.601 4.555 4.340 -0.644 0.000 0.271 96 L C 0.196 177.030 176.870 -0.058 0.000 1.013 96 L CA -1.012 53.783 54.840 -0.075 0.000 0.816 96 L CB 1.977 43.958 42.059 -0.130 0.000 1.287 96 L HN 0.386 nan 8.230 nan 0.000 0.435 97 R N 0.908 121.369 120.500 -0.065 0.000 2.540 97 R HA 0.354 4.307 4.340 -0.644 0.000 0.287 97 R C 0.942 177.210 176.300 -0.054 0.000 0.980 97 R CA -0.593 55.479 56.100 -0.047 0.000 0.966 97 R CB 1.188 31.466 30.300 -0.037 0.000 1.106 97 R HN 0.658 nan 8.270 nan 0.000 0.480 98 L N 1.282 122.483 121.223 -0.037 0.000 2.270 98 L HA -0.192 3.762 4.340 -0.644 0.000 0.217 98 L C 0.203 177.058 176.870 -0.025 0.000 1.107 98 L CA 1.413 56.237 54.840 -0.027 0.000 0.772 98 L CB -0.065 41.985 42.059 -0.015 0.000 0.902 98 L HN 0.548 nan 8.230 nan 0.000 0.439 99 D N -0.196 120.186 120.400 -0.030 0.000 2.502 99 D HA 0.232 4.485 4.640 -0.644 0.000 0.301 99 D C -0.738 175.538 176.300 -0.040 0.000 1.202 99 D CA -0.062 53.921 54.000 -0.027 0.000 0.878 99 D CB 0.865 41.656 40.800 -0.015 0.000 1.062 99 D HN 0.030 nan 8.370 nan 0.000 0.499 100 D N -0.011 120.351 120.400 -0.065 0.000 2.423 100 D HA 0.226 4.480 4.640 -0.644 0.000 0.235 100 D C 0.217 176.466 176.300 -0.085 0.000 1.011 100 D CA -0.392 53.561 54.000 -0.079 0.000 0.963 100 D CB 1.839 42.571 40.800 -0.114 0.000 1.349 100 D HN 0.063 nan 8.370 nan 0.000 0.508 101 S N 0.411 116.065 115.700 -0.077 0.000 2.572 101 S HA 0.022 4.105 4.470 -0.644 0.000 0.279 101 S C 1.199 175.734 174.600 -0.108 0.000 1.341 101 S CA -0.576 57.585 58.200 -0.065 0.000 1.043 101 S CB 0.930 64.102 63.200 -0.046 0.000 0.887 101 S HN 0.429 nan 8.310 nan 0.000 0.516 102 L N 2.192 123.369 121.223 -0.077 0.000 2.083 102 L HA -0.027 3.927 4.340 -0.644 0.000 0.209 102 L C 2.291 179.092 176.870 -0.115 0.000 1.083 102 L CA 1.662 56.430 54.840 -0.119 0.000 0.752 102 L CB -0.993 41.064 42.059 -0.003 0.000 0.899 102 L HN 0.812 nan 8.230 nan 0.000 0.433 103 M N -0.037 119.528 119.600 -0.059 0.000 2.073 103 M HA -0.296 3.798 4.480 -0.644 0.000 0.258 103 M C 2.340 178.608 176.300 -0.053 0.000 1.070 103 M CA 2.000 57.278 55.300 -0.038 0.000 1.103 103 M CB -0.949 31.637 32.600 -0.022 0.000 1.321 103 M HN 0.370 nan 8.290 nan 0.000 0.405 104 K N -0.649 119.707 120.400 -0.074 0.000 2.063 104 K HA -0.145 3.789 4.320 -0.644 0.000 0.208 104 K C 1.817 178.353 176.600 -0.107 0.000 1.048 104 K CA 1.652 57.892 56.287 -0.078 0.000 0.928 104 K CB -0.106 32.342 32.500 -0.087 0.000 0.713 104 K HN 0.306 nan 8.250 nan 0.000 0.442 105 A N 0.692 123.382 122.820 -0.216 0.000 1.877 105 A HA -0.099 3.834 4.320 -0.644 0.000 0.216 105 A C 2.244 179.830 177.584 0.004 0.000 1.186 105 A CA 1.617 53.448 52.037 -0.344 0.000 0.620 105 A CB -0.662 17.690 19.000 -1.080 0.000 0.822 105 A HN 0.175 nan 8.150 nan 0.000 0.443 106 V N 0.094 120.032 119.914 0.040 0.000 2.392 106 V HA -0.205 3.529 4.120 -0.644 0.000 0.249 106 V C 2.794 178.941 176.094 0.088 0.000 1.059 106 V CA 1.934 64.307 62.300 0.121 0.000 1.051 106 V CB -1.477 30.377 31.823 0.051 0.000 0.658 106 V HN 0.628 nan 8.190 nan 0.000 0.455 107 G N -0.212 108.615 108.800 0.046 0.000 2.440 107 G HA2 -0.219 3.355 3.960 -0.644 0.000 0.218 107 G HA3 -0.219 3.355 3.960 -0.644 0.000 0.218 107 G C 1.573 176.522 174.900 0.081 0.000 1.154 107 G CA 0.966 46.093 45.100 0.045 0.000 0.767 107 G HN 0.483 nan 8.290 nan 0.000 0.552 108 L N 0.763 122.047 121.223 0.102 0.000 2.093 108 L HA 0.051 4.004 4.340 -0.644 0.000 0.208 108 L C 2.634 179.671 176.870 0.278 0.000 1.085 108 L CA 0.808 55.758 54.840 0.184 0.000 0.755 108 L CB -0.347 41.764 42.059 0.087 0.000 0.904 108 L HN 0.423 nan 8.230 nan 0.000 0.435 109 I N -4.175 116.532 120.570 0.227 0.000 3.564 109 I HA -0.019 3.764 4.170 -0.644 0.000 0.294 109 I C 1.764 177.944 176.117 0.105 0.000 1.289 109 I CA 0.204 61.619 61.300 0.192 0.000 1.325 109 I CB -0.116 37.978 38.000 0.157 0.000 1.039 109 I HN -0.126 nan 8.210 nan 0.000 0.474 110 V N 1.647 121.610 119.914 0.082 0.000 2.591 110 V HA -0.080 3.653 4.120 -0.644 0.000 0.249 110 V C 1.955 178.040 176.094 -0.015 0.000 1.053 110 V CA 1.626 63.944 62.300 0.029 0.000 1.068 110 V CB -0.809 31.027 31.823 0.021 0.000 0.689 110 V HN 0.488 nan 8.190 nan 0.000 0.462 111 N N -1.391 117.278 118.700 -0.051 0.000 2.415 111 N HA 0.056 4.410 4.740 -0.644 0.000 0.174 111 N C 0.235 175.505 175.510 -0.400 0.000 1.048 111 N CA 0.371 53.272 53.050 -0.248 0.000 0.895 111 N CB 0.126 38.386 38.487 -0.378 0.000 1.036 111 N HN 0.583 nan 8.380 nan 0.000 0.449 112 H N -0.283 118.779 119.070 -0.013 0.000 2.489 112 H HA 0.267 4.438 4.556 -0.642 0.000 0.343 112 H C -1.573 173.748 175.328 -0.012 0.000 1.086 112 H CA -1.820 54.199 56.048 -0.048 0.000 1.198 112 H CB 1.785 31.487 29.762 -0.100 0.000 1.490 112 H HN -0.087 nan 8.280 nan 0.000 0.504 113 P HA -0.197 nan 4.420 nan 0.000 0.217 113 P C -0.328 177.145 177.300 0.289 0.000 1.148 113 P CA 1.489 64.697 63.100 0.180 0.000 0.828 113 P CB 0.226 32.066 31.700 0.233 0.000 0.783 114 F N -3.897 116.117 119.950 0.107 0.000 2.744 114 F HA 0.598 4.736 4.527 -0.648 0.000 0.311 114 F C -2.091 173.752 175.800 0.072 0.000 1.144 114 F CA -1.593 56.444 58.000 0.060 0.000 0.938 114 F CB 0.782 39.774 39.000 -0.013 0.000 1.292 114 F HN -0.400 nan 8.300 nan 0.000 0.444 115 V N 1.448 121.502 119.914 0.233 0.000 2.735 115 V HA 0.445 4.179 4.120 -0.644 0.000 0.310 115 V C -0.423 175.827 176.094 0.261 0.000 1.061 115 V CA -0.936 61.410 62.300 0.076 0.000 0.913 115 V CB 1.761 33.608 31.823 0.039 0.000 1.005 115 V HN 1.160 nan 8.190 nan 0.000 0.428 116 C N 3.840 123.261 119.300 0.201 0.000 2.593 116 C HA 0.506 4.580 4.460 -0.644 0.000 0.409 116 C C 0.421 175.506 174.990 0.158 0.000 1.304 116 C CA -0.567 58.650 59.018 0.332 0.000 2.007 116 C CB 0.161 28.151 27.740 0.417 0.000 2.614 116 C HN 0.614 nan 8.230 nan 0.000 0.585 117 V N 4.010 123.943 119.914 0.032 0.000 2.384 117 V HA 0.346 4.079 4.120 -0.644 0.000 0.287 117 V C -0.082 175.935 176.094 -0.127 0.000 1.020 117 V CA -0.372 61.891 62.300 -0.061 0.000 0.850 117 V CB 1.178 32.953 31.823 -0.080 0.000 0.987 117 V HN 0.854 nan 8.190 nan 0.000 0.436 118 E N 3.291 123.474 120.200 -0.028 0.000 2.175 118 E HA 0.337 4.301 4.350 -0.644 0.000 0.278 118 E C -0.370 176.229 176.600 -0.002 0.000 0.969 118 E CA -0.656 55.749 56.400 0.009 0.000 0.796 118 E CB 1.452 31.179 29.700 0.044 0.000 1.104 118 E HN 0.890 nan 8.360 nan 0.000 0.395 119 N N 1.734 120.451 118.700 0.028 0.000 2.288 119 N HA -0.064 4.289 4.740 -0.644 0.000 0.237 119 N C 0.184 175.718 175.510 0.041 0.000 1.311 119 N CA -0.170 52.900 53.050 0.035 0.000 0.909 119 N CB 0.524 39.052 38.487 0.068 0.000 1.167 119 N HN 0.314 nan 8.380 nan 0.000 0.476 120 D N -0.911 119.509 120.400 0.033 0.000 2.263 120 D HA -0.131 4.122 4.640 -0.644 0.000 0.208 120 D C 0.414 176.738 176.300 0.039 0.000 0.971 120 D CA 1.028 55.044 54.000 0.026 0.000 0.867 120 D CB -0.135 40.676 40.800 0.019 0.000 0.929 120 D HN 0.557 nan 8.370 nan 0.000 0.492 121 D N -0.359 120.091 120.400 0.083 0.000 2.137 121 D HA 0.001 4.255 4.640 -0.644 0.000 0.202 121 D C 1.755 178.066 176.300 0.018 0.000 0.970 121 D CA 1.452 55.515 54.000 0.106 0.000 0.837 121 D CB 0.318 41.272 40.800 0.257 0.000 0.981 121 D HN 0.368 nan 8.370 nan 0.000 0.475 122 G N -1.008 107.789 108.800 -0.005 0.000 2.456 122 G HA2 -0.135 3.438 3.960 -0.644 0.000 0.208 122 G HA3 -0.135 3.438 3.960 -0.644 0.000 0.208 122 G C -0.502 174.256 174.900 -0.237 0.000 1.004 122 G CA -0.659 44.355 45.100 -0.144 0.000 0.791 122 G HN 0.141 nan 8.290 nan 0.000 0.537 123 Y N -0.165 120.183 120.300 0.081 0.000 2.387 123 Y HA 0.648 5.149 4.550 -0.082 0.000 0.330 123 Y C 0.539 176.545 175.900 0.176 0.000 1.133 123 Y CA -1.403 56.783 58.100 0.143 0.000 1.152 123 Y CB 0.933 39.481 38.460 0.148 0.000 1.215 123 Y HN 0.099 nan 8.280 nan 0.000 0.466 124 F N 2.442 122.526 119.950 0.223 0.000 2.590 124 F HA 0.231 4.354 4.527 -0.673 0.000 0.389 124 F C 0.703 176.623 175.800 0.200 0.000 1.049 124 F CA -0.069 57.996 58.000 0.109 0.000 1.199 124 F CB 0.535 39.480 39.000 -0.092 0.000 1.058 124 F HN 0.604 nan 8.300 nan 0.000 0.556 125 A N 4.130 126.686 122.820 -0.442 0.000 2.229 125 A HA 0.661 4.595 4.320 -0.644 0.000 0.211 125 A C 1.018 178.293 177.584 -0.515 0.000 1.193 125 A CA 0.697 52.547 52.037 -0.313 0.000 0.879 125 A CB -0.471 18.440 19.000 -0.148 0.000 0.911 125 A HN 1.295 nan 8.150 nan 0.000 0.492 126 G N -0.871 107.276 108.800 -1.089 0.000 2.368 126 G HA2 0.394 3.967 3.960 -0.644 0.000 0.269 126 G HA3 0.394 3.967 3.960 -0.644 0.000 0.269 126 G C -1.250 173.390 174.900 -0.433 0.000 1.291 126 G CA -0.178 44.514 45.100 -0.679 0.000 0.903 126 G HN 1.032 nan 8.290 nan 0.000 0.483 127 I N -3.198 117.329 120.570 -0.072 0.000 2.769 127 I HA 0.841 4.624 4.170 -0.644 0.000 0.298 127 I C -1.599 174.626 176.117 0.179 0.000 1.128 127 I CA -1.218 60.146 61.300 0.106 0.000 1.031 127 I CB 2.551 40.573 38.000 0.037 0.000 1.235 127 I HN 0.492 nan 8.210 nan 0.000 0.423 128 F N 4.802 124.811 119.950 0.099 0.000 2.404 128 F HA 0.675 4.814 4.527 -0.647 0.000 0.354 128 F C 0.302 176.186 175.800 0.141 0.000 1.122 128 F CA -0.066 57.983 58.000 0.081 0.000 1.080 128 F CB 1.341 40.362 39.000 0.034 0.000 1.131 128 F HN 0.788 nan 8.300 nan 0.000 0.471 129 T N 2.339 116.683 114.554 -0.351 0.000 2.938 129 T HA 0.483 4.446 4.350 -0.644 0.000 0.285 129 T C 1.014 175.517 174.700 -0.328 0.000 1.028 129 T CA -0.788 61.212 62.100 -0.168 0.000 1.005 129 T CB 1.885 70.755 68.868 0.003 0.000 1.157 129 T HN 0.701 nan 8.240 nan 0.000 0.550 130 R N -0.595 119.852 120.500 -0.089 0.000 2.100 130 R HA 0.168 4.122 4.340 -0.644 0.000 0.220 130 R C 2.745 179.004 176.300 -0.068 0.000 1.091 130 R CA 0.565 56.616 56.100 -0.081 0.000 0.986 130 R CB -0.174 30.134 30.300 0.013 0.000 0.888 130 R HN 0.652 nan 8.270 nan 0.000 0.444 131 R N 1.114 121.600 120.500 -0.022 0.000 2.070 131 R HA -0.149 3.805 4.340 -0.644 0.000 0.233 131 R C 1.733 178.021 176.300 -0.021 0.000 1.137 131 R CA 1.531 57.625 56.100 -0.010 0.000 0.945 131 R CB 0.015 30.322 30.300 0.012 0.000 0.845 131 R HN 0.058 nan 8.270 nan 0.000 0.430 132 E N 0.127 120.305 120.200 -0.037 0.000 2.118 132 E HA -0.154 3.810 4.350 -0.644 0.000 0.195 132 E C 2.040 178.660 176.600 0.033 0.000 0.992 132 E CA 1.260 57.664 56.400 0.007 0.000 0.804 132 E CB -0.163 29.547 29.700 0.017 0.000 0.741 132 E HN 0.241 nan 8.360 nan 0.000 0.458 133 V N 1.152 121.000 119.914 -0.111 0.000 2.323 133 V HA -0.204 3.530 4.120 -0.644 0.000 0.244 133 V C 2.541 178.632 176.094 -0.004 0.000 1.041 133 V CA 1.201 63.444 62.300 -0.094 0.000 1.025 133 V CB -0.462 31.220 31.823 -0.235 0.000 0.656 133 V HN 0.184 nan 8.190 nan 0.000 0.451 134 L N -0.150 121.060 121.223 -0.023 0.000 2.083 134 L HA -0.210 3.744 4.340 -0.644 0.000 0.209 134 L C 2.566 179.442 176.870 0.011 0.000 1.083 134 L CA 1.757 56.595 54.840 -0.002 0.000 0.752 134 L CB -0.598 41.456 42.059 -0.007 0.000 0.899 134 L HN 0.320 nan 8.230 nan 0.000 0.433 135 K N 0.019 120.429 120.400 0.017 0.000 2.020 135 K HA -0.318 3.616 4.320 -0.644 0.000 0.212 135 K C 2.234 178.849 176.600 0.025 0.000 1.050 135 K CA 2.051 58.350 56.287 0.020 0.000 0.929 135 K CB -0.053 32.464 32.500 0.028 0.000 0.714 135 K HN 0.086 nan 8.250 nan 0.000 0.443 136 Q N 0.809 120.646 119.800 0.062 0.000 2.020 136 Q HA -0.171 3.783 4.340 -0.644 0.000 0.202 136 Q C 2.012 178.031 176.000 0.031 0.000 0.982 136 Q CA 1.725 57.568 55.803 0.068 0.000 0.838 136 Q CB -0.487 28.356 28.738 0.174 0.000 0.899 136 Q HN 0.376 nan 8.270 nan 0.000 0.423 137 L N 1.024 122.269 121.223 0.038 0.000 2.021 137 L HA -0.278 3.675 4.340 -0.644 0.000 0.215 137 L C 1.955 178.815 176.870 -0.018 0.000 1.074 137 L CA 2.524 57.373 54.840 0.014 0.000 0.760 137 L CB -1.179 40.889 42.059 0.016 0.000 0.889 137 L HN 0.508 nan 8.230 nan 0.000 0.433 138 N N -0.667 118.022 118.700 -0.019 0.000 2.037 138 N HA -0.292 4.061 4.740 -0.644 0.000 0.196 138 N C 1.864 177.316 175.510 -0.098 0.000 1.034 138 N CA 2.026 55.055 53.050 -0.036 0.000 0.861 138 N CB -0.075 38.401 38.487 -0.019 0.000 1.039 138 N HN 0.473 nan 8.380 nan 0.000 0.427 139 K N 0.455 120.782 120.400 -0.121 0.000 2.063 139 K HA -0.172 3.761 4.320 -0.644 0.000 0.208 139 K C 1.860 178.233 176.600 -0.379 0.000 1.048 139 K CA 1.359 57.495 56.287 -0.251 0.000 0.928 139 K CB -0.157 32.257 32.500 -0.142 0.000 0.713 139 K HN 0.427 nan 8.250 nan 0.000 0.442 140 Q N 0.309 120.000 119.800 -0.183 0.000 2.541 140 Q HA -0.029 3.924 4.340 -0.644 0.000 0.215 140 Q C 1.408 177.338 176.000 -0.116 0.000 0.977 140 Q CA 0.498 56.224 55.803 -0.128 0.000 0.934 140 Q CB 0.074 28.789 28.738 -0.038 0.000 0.988 140 Q HN 0.361 nan 8.270 nan 0.000 0.521 141 L N -1.851 119.270 121.223 -0.169 0.000 2.862 141 L HA 0.280 4.234 4.340 -0.644 0.000 0.169 141 L C -0.075 176.792 176.870 -0.005 0.000 1.164 141 L CA -0.170 54.643 54.840 -0.045 0.000 0.858 141 L CB 0.659 42.713 42.059 -0.008 0.000 1.329 141 L HN 0.185 nan 8.230 nan 0.000 0.514 142 H N 1.049 120.128 119.070 0.014 0.000 6.279 142 H HA 0.009 4.179 4.556 -0.644 0.000 0.888 142 H C -0.690 174.644 175.328 0.010 0.000 1.981 142 H CA -0.597 55.457 56.048 0.011 0.000 1.400 142 H CB 0.199 29.966 29.762 0.009 0.000 4.693 142 H HN 0.295 nan 8.280 nan 0.000 0.689 143 R N 2.315 122.874 120.500 0.099 0.000 2.840 143 R HA 0.150 4.103 4.340 -0.644 0.000 0.272 143 R C -1.678 174.654 176.300 0.054 0.000 0.975 143 R CA -0.505 55.631 56.100 0.061 0.000 1.132 143 R CB -0.595 29.735 30.300 0.050 0.000 1.024 143 R HN 0.157 nan 8.270 nan 0.000 0.455 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.115 63.100 0.025 0.000 0.800 144 P CB 0.000 31.711 31.700 0.018 0.000 0.726