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 1xmq_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 R N -0.317 120.184 120.500 0.001 0.000 2.280 3 R HA 0.194 4.534 4.340 -0.000 0.000 0.195 3 R C 1.717 178.015 176.300 -0.003 0.000 0.935 3 R CA 0.833 56.932 56.100 -0.002 0.000 1.033 3 R CB 0.112 30.409 30.300 -0.005 0.000 0.964 3 R HN 0.667 nan 8.270 nan 0.000 0.489 4 R N -0.462 120.037 120.500 -0.001 0.000 1.921 4 R HA 0.224 4.564 4.340 -0.000 0.000 0.190 4 R C 0.240 176.540 176.300 0.000 0.000 1.595 4 R CA 0.168 56.267 56.100 -0.001 0.000 1.236 4 R CB 0.205 30.504 30.300 -0.001 0.000 1.010 4 R HN -0.061 nan 8.270 nan 0.000 0.482 5 R N 1.324 121.824 120.500 0.001 0.000 2.486 5 R HA 0.271 4.611 4.340 -0.000 0.000 0.286 5 R C -0.201 176.102 176.300 0.004 0.000 0.999 5 R CA -0.610 55.491 56.100 0.002 0.000 0.993 5 R CB 1.247 31.548 30.300 0.002 0.000 1.084 5 R HN 0.080 nan 8.270 nan 0.000 0.487 6 R N 2.281 122.784 120.500 0.005 0.000 2.824 6 R HA 0.059 4.399 4.340 -0.000 0.000 0.240 6 R C -0.403 175.901 176.300 0.006 0.000 1.548 6 R CA -0.010 56.095 56.100 0.008 0.000 1.119 6 R CB -0.356 29.950 30.300 0.009 0.000 1.189 6 R HN 0.756 nan 8.270 nan 0.000 0.596 7 A N 3.869 126.692 122.820 0.006 0.000 2.622 7 A HA -0.165 4.155 4.320 -0.000 0.000 0.236 7 A C -0.139 177.447 177.584 0.003 0.000 1.003 7 A CA 0.503 52.542 52.037 0.004 0.000 0.781 7 A CB 0.005 19.007 19.000 0.004 0.000 0.902 7 A HN 0.805 nan 8.150 nan 0.000 0.496 8 E N 1.667 121.868 120.200 0.002 0.000 2.231 8 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 8 E C -0.432 176.168 176.600 -0.001 0.000 0.999 8 E CA -1.005 55.395 56.400 0.001 0.000 0.827 8 E CB 0.764 30.465 29.700 0.002 0.000 1.101 8 E HN 0.327 nan 8.360 nan 0.000 0.393 9 V N 2.757 122.670 119.914 -0.002 0.000 2.740 9 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 9 V C 0.735 176.828 176.094 -0.003 0.000 1.054 9 V CA -0.302 61.995 62.300 -0.004 0.000 1.106 9 V CB 0.205 32.025 31.823 -0.005 0.000 0.957 9 V HN 0.576 nan 8.190 nan 0.000 0.486 10 R N 2.756 123.253 120.500 -0.004 0.000 2.347 10 R HA 0.251 4.591 4.340 -0.000 0.000 0.304 10 R C -0.403 175.896 176.300 -0.001 0.000 1.072 10 R CA -0.467 55.631 56.100 -0.003 0.000 0.980 10 R CB 0.363 30.660 30.300 -0.005 0.000 0.986 10 R HN 0.590 nan 8.270 nan 0.000 0.448 11 Q N 2.559 122.360 119.800 0.001 0.000 2.294 11 Q HA 0.220 4.560 4.340 -0.000 0.000 0.257 11 Q C -0.860 175.143 176.000 0.005 0.000 0.955 11 Q CA -0.230 55.576 55.803 0.004 0.000 0.936 11 Q CB 0.922 29.663 28.738 0.006 0.000 1.188 11 Q HN 0.269 nan 8.270 nan 0.000 0.420 12 L N 2.588 123.815 121.223 0.007 0.000 2.379 12 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 12 L C 0.356 177.234 176.870 0.014 0.000 1.084 12 L CA -0.229 54.616 54.840 0.007 0.000 0.802 12 L CB 0.855 42.917 42.059 0.004 0.000 1.175 12 L HN 0.502 nan 8.230 nan 0.000 0.448 13 Q N 3.597 123.407 119.800 0.016 0.000 2.392 13 Q HA 0.203 4.543 4.340 -0.000 0.000 0.262 13 Q C -2.066 173.953 176.000 0.032 0.000 1.003 13 Q CA -1.434 54.383 55.803 0.023 0.000 0.888 13 Q CB 0.194 28.945 28.738 0.023 0.000 1.260 13 Q HN 0.370 nan 8.270 nan 0.000 0.435 14 P HA -0.070 nan 4.420 nan 0.000 0.270 14 P C -0.274 177.070 177.300 0.072 0.000 1.223 14 P CA -0.291 62.842 63.100 0.054 0.000 0.785 14 P CB 0.561 32.291 31.700 0.050 0.000 0.923 15 D N 1.060 121.522 120.400 0.103 0.000 2.472 15 D HA -0.061 4.579 4.640 -0.000 0.000 0.237 15 D C 1.273 177.655 176.300 0.137 0.000 1.141 15 D CA -0.065 54.027 54.000 0.155 0.000 0.875 15 D CB 0.423 41.369 40.800 0.244 0.000 1.192 15 D HN 0.078 nan 8.370 nan 0.000 0.450 16 L N 3.420 124.736 121.223 0.155 0.000 2.456 16 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 16 L C 1.452 178.337 176.870 0.024 0.000 1.148 16 L CA 0.554 55.446 54.840 0.086 0.000 0.825 16 L CB -0.819 41.298 42.059 0.097 0.000 0.937 16 L HN 0.370 nan 8.230 nan 0.000 0.450 17 V N -2.636 117.313 119.914 0.058 0.000 3.671 17 V HA -0.039 4.081 4.120 -0.000 0.000 0.202 17 V C 1.702 177.723 176.094 -0.122 0.000 1.188 17 V CA 0.054 62.285 62.300 -0.115 0.000 1.325 17 V CB -0.547 31.116 31.823 -0.267 0.000 1.470 17 V HN 0.028 nan 8.190 nan 0.000 0.520 18 Y N 1.858 122.206 120.300 0.080 0.000 2.583 18 Y HA 0.345 4.895 4.550 -0.000 0.000 0.293 18 Y C 2.068 178.004 175.900 0.061 0.000 1.157 18 Y CA 0.758 58.901 58.100 0.071 0.000 1.315 18 Y CB -0.659 37.860 38.460 0.099 0.000 1.021 18 Y HN 0.487 nan 8.280 nan 0.000 0.536 19 G N -0.080 108.835 108.800 0.191 0.000 2.196 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.268 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.268 19 G C 0.079 175.054 174.900 0.124 0.000 0.975 19 G CA 0.463 45.638 45.100 0.125 0.000 0.648 19 G HN 0.404 nan 8.290 nan 0.000 0.538 20 D N 0.246 120.742 120.400 0.161 0.000 2.350 20 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 20 D C 2.040 178.391 176.300 0.084 0.000 1.119 20 D CA 0.317 54.386 54.000 0.116 0.000 0.886 20 D CB 1.605 42.476 40.800 0.119 0.000 1.195 20 D HN 0.468 nan 8.370 nan 0.000 0.437 21 V N 2.857 122.809 119.914 0.064 0.000 2.407 21 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 21 V C 2.445 178.565 176.094 0.043 0.000 1.041 21 V CA 0.592 62.919 62.300 0.045 0.000 1.040 21 V CB -0.861 30.984 31.823 0.036 0.000 0.671 21 V HN 0.511 nan 8.190 nan 0.000 0.455 22 L N 0.952 122.217 121.223 0.069 0.000 2.051 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 22 L C 2.443 179.391 176.870 0.130 0.000 1.076 22 L CA 2.246 57.156 54.840 0.117 0.000 0.758 22 L CB -0.884 41.275 42.059 0.165 0.000 0.890 22 L HN 0.193 nan 8.230 nan 0.000 0.433 23 V N -0.706 119.209 119.914 0.002 0.000 2.295 23 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 23 V C 2.469 178.395 176.094 -0.280 0.000 1.049 23 V CA 2.184 64.283 62.300 -0.336 0.000 1.024 23 V CB -1.129 30.507 31.823 -0.312 0.000 0.648 23 V HN 0.585 nan 8.190 nan 0.000 0.447 24 T N 0.567 115.055 114.554 -0.110 0.000 2.684 24 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 24 T C 2.108 176.755 174.700 -0.087 0.000 1.036 24 T CA 1.723 63.770 62.100 -0.088 0.000 1.148 24 T CB -0.588 68.268 68.868 -0.020 0.000 0.863 24 T HN 0.580 nan 8.240 nan 0.000 0.436 25 A N 1.558 124.362 122.820 -0.027 0.000 1.869 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 25 A C 2.033 179.619 177.584 0.004 0.000 1.203 25 A CA 2.064 54.102 52.037 0.001 0.000 0.638 25 A CB -1.264 17.763 19.000 0.044 0.000 0.831 25 A HN 0.464 nan 8.150 nan 0.000 0.450 26 F N 0.661 120.530 119.950 -0.134 0.000 2.161 26 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 26 F C 2.027 177.667 175.800 -0.265 0.000 1.089 26 F CA 1.595 59.501 58.000 -0.157 0.000 1.282 26 F CB -0.255 38.650 39.000 -0.159 0.000 1.010 26 F HN 0.222 nan 8.300 nan 0.000 0.485 27 I N 0.099 120.441 120.570 -0.379 0.000 2.226 27 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 27 I C 1.870 177.819 176.117 -0.280 0.000 1.100 27 I CA 1.421 62.481 61.300 -0.399 0.000 1.374 27 I CB -0.739 37.078 38.000 -0.305 0.000 1.057 27 I HN 0.142 nan 8.210 nan 0.000 0.413 28 N N 1.022 119.608 118.700 -0.191 0.000 2.149 28 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 28 N C 1.746 177.167 175.510 -0.148 0.000 1.019 28 N CA 1.042 54.013 53.050 -0.132 0.000 0.857 28 N CB -0.218 38.219 38.487 -0.083 0.000 0.997 28 N HN 0.193 nan 8.380 nan 0.000 0.426 29 K N 0.593 120.878 120.400 -0.192 0.000 2.217 29 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 29 K C 1.908 178.365 176.600 -0.239 0.000 1.051 29 K CA 0.413 56.590 56.287 -0.184 0.000 0.952 29 K CB -0.134 32.270 32.500 -0.160 0.000 0.736 29 K HN 0.314 nan 8.250 nan 0.000 0.453 30 I N 0.564 120.918 120.570 -0.361 0.000 2.406 30 I HA -0.090 4.080 4.170 -0.000 0.000 0.249 30 I C 1.608 177.619 176.117 -0.176 0.000 1.122 30 I CA 0.010 61.124 61.300 -0.309 0.000 1.431 30 I CB -0.095 37.672 38.000 -0.388 0.000 1.087 30 I HN 0.156 nan 8.210 nan 0.000 0.424 31 M N 2.823 122.327 119.600 -0.159 0.000 2.252 31 M HA 0.028 4.508 4.480 -0.000 0.000 0.321 31 M C 0.087 176.342 176.300 -0.075 0.000 1.070 31 M CA 0.867 56.107 55.300 -0.099 0.000 1.143 31 M CB 0.344 32.892 32.600 -0.086 0.000 1.498 31 M HN 0.193 nan 8.290 nan 0.000 0.445 32 R N 2.615 123.083 120.500 -0.052 0.000 2.522 32 R HA 0.317 4.657 4.340 -0.000 0.000 0.273 32 R C -1.384 174.900 176.300 -0.027 0.000 1.133 32 R CA -0.643 55.434 56.100 -0.039 0.000 0.969 32 R CB 0.896 31.175 30.300 -0.036 0.000 1.235 32 R HN 0.847 nan 8.270 nan 0.000 0.433 33 D N 2.143 122.529 120.400 -0.022 0.000 3.051 33 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 33 D C 0.798 177.089 176.300 -0.016 0.000 1.129 33 D CA 1.827 55.818 54.000 -0.016 0.000 0.868 33 D CB -1.179 39.613 40.800 -0.013 0.000 1.100 33 D HN 1.235 nan 8.370 nan 0.000 0.429 34 G N 0.388 109.176 108.800 -0.020 0.000 2.187 34 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.261 34 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.261 34 G C 0.327 175.217 174.900 -0.015 0.000 1.000 34 G CA 0.833 45.922 45.100 -0.018 0.000 0.718 34 G HN 0.473 nan 8.290 nan 0.000 0.519 35 K N 0.275 120.665 120.400 -0.017 0.000 2.502 35 K HA 0.248 4.568 4.320 -0.000 0.000 0.244 35 K C 1.383 177.973 176.600 -0.016 0.000 1.249 35 K CA -0.167 56.113 56.287 -0.013 0.000 1.193 35 K CB 0.560 33.053 32.500 -0.011 0.000 1.674 35 K HN 0.288 nan 8.250 nan 0.000 0.302 36 K N 1.403 121.794 120.400 -0.015 0.000 2.519 36 K HA -0.152 4.168 4.320 -0.000 0.000 0.196 36 K C 1.216 177.816 176.600 -0.001 0.000 1.041 36 K CA 0.831 57.107 56.287 -0.017 0.000 0.954 36 K CB 0.095 32.587 32.500 -0.013 0.000 0.774 36 K HN 0.426 nan 8.250 nan 0.000 0.480 37 N N 0.380 119.086 118.700 0.010 0.000 2.131 37 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 37 N C 1.933 177.462 175.510 0.032 0.000 1.055 37 N CA 1.135 54.203 53.050 0.030 0.000 0.853 37 N CB -0.049 38.455 38.487 0.029 0.000 1.035 37 N HN 0.103 nan 8.380 nan 0.000 0.440 38 L N 0.768 122.003 121.223 0.020 0.000 2.129 38 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 38 L C 2.252 179.124 176.870 0.004 0.000 1.087 38 L CA 1.860 56.711 54.840 0.018 0.000 0.757 38 L CB -1.231 40.832 42.059 0.008 0.000 0.896 38 L HN 0.109 nan 8.230 nan 0.000 0.434 39 A N 0.546 123.356 122.820 -0.016 0.000 1.859 39 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 39 A C 2.595 180.147 177.584 -0.054 0.000 1.198 39 A CA 2.909 54.916 52.037 -0.050 0.000 0.629 39 A CB -1.430 17.529 19.000 -0.068 0.000 0.830 39 A HN 0.697 nan 8.150 nan 0.000 0.446 40 A N -0.314 122.484 122.820 -0.037 0.000 1.877 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 40 A C 2.215 179.789 177.584 -0.017 0.000 1.186 40 A CA 1.594 53.590 52.037 -0.069 0.000 0.620 40 A CB -0.555 18.483 19.000 0.063 0.000 0.822 40 A HN 0.605 nan 8.150 nan 0.000 0.443 41 R N -0.275 120.287 120.500 0.103 0.000 2.097 41 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 41 R C 2.054 178.410 176.300 0.093 0.000 1.135 41 R CA 1.794 57.986 56.100 0.153 0.000 0.934 41 R CB -0.885 29.472 30.300 0.096 0.000 0.846 41 R HN 0.546 nan 8.270 nan 0.000 0.431 42 I N 0.422 121.017 120.570 0.041 0.000 2.091 42 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 42 I C 2.469 178.606 176.117 0.033 0.000 1.046 42 I CA 1.788 63.105 61.300 0.030 0.000 1.306 42 I CB -0.431 37.578 38.000 0.015 0.000 1.018 42 I HN 0.102 nan 8.210 nan 0.000 0.404 43 F N 0.661 120.524 119.950 -0.145 0.000 2.250 43 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 43 F C 2.220 177.943 175.800 -0.128 0.000 1.077 43 F CA 1.455 59.356 58.000 -0.164 0.000 1.348 43 F CB -0.501 38.312 39.000 -0.312 0.000 1.040 43 F HN 0.053 nan 8.300 nan 0.000 0.509 44 Y N -0.056 120.198 120.300 -0.076 0.000 2.243 44 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 44 Y C 2.348 178.161 175.900 -0.146 0.000 1.124 44 Y CA 0.674 58.688 58.100 -0.143 0.000 1.159 44 Y CB -0.329 38.134 38.460 0.006 0.000 1.008 44 Y HN -0.040 nan 8.280 nan 0.000 0.527 45 D N 0.205 120.645 120.400 0.067 0.000 2.263 45 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 45 D C 2.056 178.332 176.300 -0.040 0.000 0.971 45 D CA 1.085 55.096 54.000 0.017 0.000 0.867 45 D CB -0.101 40.711 40.800 0.020 0.000 0.929 45 D HN 0.386 nan 8.370 nan 0.000 0.492 46 A N 0.496 123.254 122.820 -0.103 0.000 1.897 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 46 A C 2.491 179.974 177.584 -0.168 0.000 1.181 46 A CA 0.800 52.762 52.037 -0.126 0.000 0.620 46 A CB -0.722 18.205 19.000 -0.122 0.000 0.821 46 A HN 0.316 nan 8.150 nan 0.000 0.443 47 C N -0.528 118.602 119.300 -0.284 0.000 2.435 47 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 47 C C 2.674 177.632 174.990 -0.054 0.000 1.321 47 C CA 0.972 59.872 59.018 -0.197 0.000 1.752 47 C CB -0.726 26.900 27.740 -0.190 0.000 1.959 47 C HN 0.467 nan 8.230 nan 0.000 0.500 48 K N 1.112 121.493 120.400 -0.032 0.000 2.062 48 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 48 K C 1.642 178.242 176.600 -0.000 0.000 1.051 48 K CA 1.248 57.533 56.287 -0.004 0.000 0.941 48 K CB -0.461 32.039 32.500 0.001 0.000 0.719 48 K HN 0.506 nan 8.250 nan 0.000 0.440 49 I N 0.877 121.442 120.570 -0.008 0.000 2.700 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.261 49 I C 1.707 177.843 176.117 0.033 0.000 1.219 49 I CA 0.875 62.180 61.300 0.009 0.000 1.463 49 I CB -0.091 37.902 38.000 -0.011 0.000 1.092 49 I HN 0.041 nan 8.210 nan 0.000 0.452 50 I N -0.337 120.245 120.570 0.020 0.000 3.860 50 I HA -0.056 4.114 4.170 -0.000 0.000 0.319 50 I C 2.131 178.266 176.117 0.030 0.000 1.279 50 I CA 0.206 61.526 61.300 0.034 0.000 1.220 50 I CB -0.104 37.911 38.000 0.025 0.000 1.027 50 I HN 0.204 nan 8.210 nan 0.000 0.428 51 Q N 0.843 120.657 119.800 0.023 0.000 2.354 51 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 51 Q C 1.514 177.528 176.000 0.023 0.000 0.933 51 Q CA 0.946 56.764 55.803 0.025 0.000 0.901 51 Q CB 0.478 29.230 28.738 0.023 0.000 1.007 51 Q HN 0.586 nan 8.270 nan 0.000 0.495 52 E N 0.437 120.652 120.200 0.025 0.000 2.033 52 E HA -0.018 4.332 4.350 -0.000 0.000 0.197 52 E C 1.578 178.195 176.600 0.028 0.000 0.955 52 E CA 0.158 56.572 56.400 0.024 0.000 0.855 52 E CB 0.023 29.738 29.700 0.026 0.000 0.841 52 E HN 0.070 nan 8.360 nan 0.000 0.476 53 K N 0.458 120.881 120.400 0.039 0.000 2.520 53 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 53 K C 0.022 176.639 176.600 0.029 0.000 1.044 53 K CA 0.752 57.062 56.287 0.038 0.000 0.938 53 K CB -0.057 32.478 32.500 0.058 0.000 0.767 53 K HN 0.060 nan 8.250 nan 0.000 0.481 54 T N -1.442 113.130 114.554 0.030 0.000 2.952 54 T HA 0.282 4.632 4.350 -0.000 0.000 0.305 54 T C 0.520 175.234 174.700 0.024 0.000 1.064 54 T CA -0.739 61.376 62.100 0.025 0.000 1.008 54 T CB 1.970 70.856 68.868 0.029 0.000 1.078 54 T HN 0.136 nan 8.240 nan 0.000 0.459 55 G N 1.300 110.113 108.800 0.021 0.000 3.088 55 G HA2 0.129 4.089 3.960 -0.000 0.000 0.217 55 G HA3 0.129 4.089 3.960 -0.000 0.000 0.217 55 G C 0.323 175.237 174.900 0.024 0.000 1.159 55 G CA -0.111 45.002 45.100 0.021 0.000 0.760 55 G HN 0.600 nan 8.290 nan 0.000 0.550 56 Q N 0.647 120.463 119.800 0.026 0.000 2.306 56 Q HA 0.248 4.588 4.340 -0.000 0.000 0.241 56 Q C -0.404 175.620 176.000 0.040 0.000 0.948 56 Q CA -0.281 55.540 55.803 0.030 0.000 0.886 56 Q CB 1.292 30.046 28.738 0.026 0.000 1.227 56 Q HN 0.330 nan 8.270 nan 0.000 0.457 57 E N 2.876 123.105 120.200 0.048 0.000 2.414 57 E HA -0.076 4.274 4.350 -0.000 0.000 0.263 57 E C -1.481 175.159 176.600 0.068 0.000 1.000 57 E CA -1.123 55.319 56.400 0.071 0.000 0.914 57 E CB 0.463 30.213 29.700 0.082 0.000 0.948 57 E HN 0.434 nan 8.360 nan 0.000 0.444 58 P HA -0.213 nan 4.420 nan 0.000 0.213 58 P C 1.413 178.699 177.300 -0.023 0.000 1.170 58 P CA 1.042 64.162 63.100 0.033 0.000 0.898 58 P CB 0.146 31.891 31.700 0.076 0.000 0.787 59 L N -0.510 120.655 121.223 -0.096 0.000 2.349 59 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 59 L C 2.417 179.308 176.870 0.035 0.000 1.130 59 L CA 1.793 56.539 54.840 -0.157 0.000 0.791 59 L CB -0.890 41.047 42.059 -0.204 0.000 0.918 59 L HN -0.148 nan 8.230 nan 0.000 0.444 60 K N -1.961 118.468 120.400 0.049 0.000 2.137 60 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 60 K C 1.896 178.520 176.600 0.040 0.000 1.052 60 K CA 0.949 57.264 56.287 0.047 0.000 0.961 60 K CB 0.110 32.635 32.500 0.042 0.000 0.741 60 K HN 0.178 nan 8.250 nan 0.000 0.452 61 V N 1.286 121.230 119.914 0.050 0.000 2.295 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 61 V C 1.913 178.035 176.094 0.047 0.000 1.049 61 V CA 1.605 63.930 62.300 0.042 0.000 1.024 61 V CB -0.519 31.334 31.823 0.051 0.000 0.648 61 V HN 0.207 nan 8.190 nan 0.000 0.447 62 F N 1.517 121.418 119.950 -0.081 0.000 1.993 62 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 62 F C 2.564 178.292 175.800 -0.120 0.000 1.177 62 F CA 1.977 59.903 58.000 -0.124 0.000 1.182 62 F CB -0.628 38.303 39.000 -0.115 0.000 0.958 62 F HN -0.069 nan 8.300 nan 0.000 0.496 63 K N 0.085 120.426 120.400 -0.099 0.000 2.090 63 K HA -0.356 3.964 4.320 -0.000 0.000 0.218 63 K C 2.005 178.487 176.600 -0.197 0.000 1.055 63 K CA 2.305 58.486 56.287 -0.178 0.000 0.941 63 K CB -1.029 31.457 32.500 -0.024 0.000 0.722 63 K HN 0.459 nan 8.250 nan 0.000 0.458 64 Q N 0.257 119.988 119.800 -0.116 0.000 2.002 64 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 64 Q C 1.984 177.909 176.000 -0.125 0.000 0.988 64 Q CA 2.343 58.092 55.803 -0.091 0.000 0.843 64 Q CB -0.574 28.136 28.738 -0.046 0.000 0.908 64 Q HN 0.309 nan 8.270 nan 0.000 0.420 65 A N -0.243 122.490 122.820 -0.145 0.000 1.859 65 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 65 A C 2.328 179.798 177.584 -0.190 0.000 1.209 65 A CA 2.384 54.334 52.037 -0.144 0.000 0.639 65 A CB -1.405 17.505 19.000 -0.152 0.000 0.835 65 A HN 0.326 nan 8.150 nan 0.000 0.450 66 V N -0.054 119.647 119.914 -0.355 0.000 2.363 66 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 66 V C 2.526 178.503 176.094 -0.194 0.000 1.074 66 V CA 2.598 64.688 62.300 -0.351 0.000 1.069 66 V CB -0.848 30.632 31.823 -0.572 0.000 0.659 66 V HN 0.680 nan 8.190 nan 0.000 0.455 67 E N 0.178 120.281 120.200 -0.163 0.000 2.347 67 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 67 E C 1.765 178.331 176.600 -0.056 0.000 1.008 67 E CA 0.535 56.877 56.400 -0.097 0.000 0.852 67 E CB -0.181 29.470 29.700 -0.081 0.000 0.783 67 E HN 0.613 nan 8.360 nan 0.000 0.505 68 N N -0.789 117.881 118.700 -0.051 0.000 2.336 68 N HA -0.006 4.734 4.740 -0.000 0.000 0.189 68 N C 0.657 176.176 175.510 0.016 0.000 1.113 68 N CA 0.319 53.359 53.050 -0.018 0.000 0.858 68 N CB 1.041 39.516 38.487 -0.020 0.000 0.970 68 N HN 0.067 nan 8.380 nan 0.000 0.471 69 V N 0.343 120.272 119.914 0.025 0.000 3.661 69 V HA 0.096 4.216 4.120 -0.000 0.000 0.271 69 V C 0.609 176.797 176.094 0.157 0.000 1.315 69 V CA 0.133 62.506 62.300 0.122 0.000 1.072 69 V CB 0.086 31.995 31.823 0.144 0.000 0.830 69 V HN 0.046 nan 8.190 nan 0.000 0.443 70 K N 3.823 124.248 120.400 0.043 0.000 2.351 70 K HA 0.163 4.483 4.320 -0.000 0.000 0.287 70 K C -2.377 174.256 176.600 0.055 0.000 1.068 70 K CA -1.180 55.110 56.287 0.005 0.000 0.998 70 K CB 0.334 32.810 32.500 -0.041 0.000 0.968 70 K HN 0.253 nan 8.250 nan 0.000 0.464 71 P HA -0.009 nan 4.420 nan 0.000 0.271 71 P C -0.374 176.953 177.300 0.046 0.000 1.226 71 P CA -0.091 63.087 63.100 0.129 0.000 0.765 71 P CB 0.772 32.621 31.700 0.249 0.000 0.835 72 R N 2.487 123.006 120.500 0.032 0.000 2.297 72 R HA 0.276 4.616 4.340 -0.000 0.000 0.197 72 R C 0.388 176.691 176.300 0.005 0.000 0.943 72 R CA 0.221 56.327 56.100 0.009 0.000 1.038 72 R CB 0.132 30.436 30.300 0.005 0.000 0.957 72 R HN 0.319 nan 8.270 nan 0.000 0.484 73 M N 1.940 121.549 119.600 0.015 0.000 2.238 73 M HA 0.241 4.721 4.480 -0.000 0.000 0.278 73 M C -1.329 174.978 176.300 0.012 0.000 1.040 73 M CA -0.646 54.655 55.300 0.003 0.000 0.969 73 M CB 2.431 35.032 32.600 0.001 0.000 1.694 73 M HN 0.234 nan 8.290 nan 0.000 0.472 74 E N 1.947 122.141 120.200 -0.010 0.000 2.392 74 E HA 0.799 5.149 4.350 -0.000 0.000 0.269 74 E C -1.647 174.921 176.600 -0.052 0.000 0.924 74 E CA -0.933 55.465 56.400 -0.004 0.000 0.784 74 E CB 2.998 32.706 29.700 0.013 0.000 1.292 74 E HN 0.344 nan 8.360 nan 0.000 0.447 75 V N 1.159 121.043 119.914 -0.051 0.000 2.513 75 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 75 V C -0.940 175.084 176.094 -0.118 0.000 1.035 75 V CA -0.576 61.674 62.300 -0.084 0.000 0.889 75 V CB 1.480 33.269 31.823 -0.056 0.000 0.988 75 V HN 0.671 nan 8.190 nan 0.000 0.440 76 R N 3.548 123.931 120.500 -0.195 0.000 2.534 76 R HA 0.473 4.813 4.340 -0.000 0.000 0.301 76 R C -0.544 175.680 176.300 -0.128 0.000 0.961 76 R CA -0.406 55.547 56.100 -0.246 0.000 0.871 76 R CB 2.017 31.965 30.300 -0.587 0.000 1.170 76 R HN 0.730 nan 8.270 nan 0.000 0.446 77 S N 1.809 117.503 115.700 -0.011 0.000 2.564 77 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 77 S C -0.267 174.480 174.600 0.246 0.000 1.333 77 S CA -0.102 58.151 58.200 0.088 0.000 1.048 77 S CB 0.429 63.669 63.200 0.067 0.000 0.900 77 S HN 0.514 nan 8.310 nan 0.000 0.505 78 R N 3.260 123.926 120.500 0.277 0.000 2.515 78 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 78 R C -1.040 175.326 176.300 0.110 0.000 1.046 78 R CA -0.791 55.517 56.100 0.346 0.000 0.914 78 R CB 0.808 31.442 30.300 0.557 0.000 1.191 78 R HN 0.545 nan 8.270 nan 0.000 0.435 79 R N 2.895 123.409 120.500 0.023 0.000 2.389 79 R HA 0.261 4.601 4.340 -0.000 0.000 0.295 79 R C -0.893 175.337 176.300 -0.118 0.000 1.075 79 R CA -0.069 55.991 56.100 -0.067 0.000 1.005 79 R CB 1.292 31.557 30.300 -0.059 0.000 0.987 79 R HN 0.376 nan 8.270 nan 0.000 0.452 80 V N 2.339 122.148 119.914 -0.175 0.000 2.564 80 V HA 0.186 4.306 4.120 -0.000 0.000 0.259 80 V C 0.415 176.415 176.094 -0.157 0.000 0.936 80 V CA -0.519 61.669 62.300 -0.185 0.000 0.867 80 V CB 1.229 32.908 31.823 -0.239 0.000 1.076 80 V HN 0.992 nan 8.190 nan 0.000 0.476 81 G N 2.141 110.872 108.800 -0.115 0.000 2.290 81 G HA2 0.171 4.131 3.960 -0.000 0.000 0.270 81 G HA3 0.171 4.131 3.960 -0.000 0.000 0.270 81 G C 1.010 175.860 174.900 -0.083 0.000 0.891 81 G CA 0.649 45.699 45.100 -0.084 0.000 1.321 81 G HN 2.343 nan 8.290 nan 0.000 0.425 82 G N -1.651 107.095 108.800 -0.090 0.000 2.204 82 G HA2 0.432 4.392 3.960 -0.000 0.000 0.244 82 G HA3 0.432 4.392 3.960 -0.000 0.000 0.244 82 G C 0.352 175.173 174.900 -0.132 0.000 1.062 82 G CA 0.831 45.883 45.100 -0.081 0.000 0.798 82 G HN 2.739 nan 8.290 nan 0.000 0.496 83 A N -0.268 122.416 122.820 -0.227 0.000 2.547 83 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 83 A C -0.746 176.551 177.584 -0.478 0.000 1.062 83 A CA -0.666 51.101 52.037 -0.449 0.000 0.748 83 A CB 0.998 19.517 19.000 -0.801 0.000 1.288 83 A HN 0.383 nan 8.150 nan 0.000 0.396 84 N N 2.253 120.739 118.700 -0.356 0.000 2.558 84 N HA 0.352 5.092 4.740 -0.000 0.000 0.242 84 N C -1.585 173.920 175.510 -0.007 0.000 0.979 84 N CA 0.228 53.190 53.050 -0.147 0.000 0.931 84 N CB 0.787 39.248 38.487 -0.043 0.000 1.122 84 N HN 0.662 nan 8.380 nan 0.000 0.508 85 Y N 0.666 120.989 120.300 0.039 0.000 2.335 85 Y HA 0.191 4.741 4.550 -0.000 0.000 0.338 85 Y C 0.603 176.466 175.900 -0.062 0.000 0.977 85 Y CA -1.222 56.850 58.100 -0.046 0.000 1.114 85 Y CB 1.714 40.281 38.460 0.179 0.000 1.182 85 Y HN 0.118 nan 8.280 nan 0.000 0.463 86 Q N 3.749 123.520 119.800 -0.049 0.000 2.359 86 Q HA 0.116 4.456 4.340 -0.000 0.000 0.249 86 Q C -0.562 175.404 176.000 -0.057 0.000 1.181 86 Q CA -0.132 55.629 55.803 -0.069 0.000 0.897 86 Q CB 0.603 29.266 28.738 -0.124 0.000 1.424 86 Q HN 0.408 nan 8.270 nan 0.000 0.478 87 V N 6.500 126.426 119.914 0.020 0.000 2.385 87 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 87 V C -1.718 174.342 176.094 -0.057 0.000 1.043 87 V CA -1.559 60.765 62.300 0.040 0.000 0.906 87 V CB 0.908 32.830 31.823 0.165 0.000 0.995 87 V HN 0.535 nan 8.190 nan 0.000 0.467 88 P HA 0.355 nan 4.420 nan 0.000 0.271 88 P C -0.780 176.483 177.300 -0.062 0.000 1.218 88 P CA -0.202 62.871 63.100 -0.046 0.000 0.780 88 P CB 1.098 32.792 31.700 -0.011 0.000 0.901 89 M N -1.526 118.024 119.600 -0.083 0.000 2.605 89 M HA 0.394 4.874 4.480 -0.000 0.000 0.281 89 M C -0.881 175.378 176.300 -0.068 0.000 1.166 89 M CA -0.965 54.285 55.300 -0.083 0.000 0.875 89 M CB 1.739 34.242 32.600 -0.161 0.000 1.732 89 M HN 0.099 nan 8.290 nan 0.000 0.504 90 E N 0.936 121.112 120.200 -0.040 0.000 2.485 90 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 90 E C -0.926 175.647 176.600 -0.044 0.000 1.137 90 E CA 0.135 56.517 56.400 -0.029 0.000 1.010 90 E CB 0.767 30.459 29.700 -0.012 0.000 0.986 90 E HN 0.417 nan 8.360 nan 0.000 0.460 91 V N 2.508 122.401 119.914 -0.035 0.000 2.407 91 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 91 V C 0.016 176.086 176.094 -0.039 0.000 1.018 91 V CA -0.731 61.543 62.300 -0.044 0.000 0.842 91 V CB 1.368 33.166 31.823 -0.041 0.000 0.996 91 V HN 0.806 nan 8.190 nan 0.000 0.426 92 S N 6.925 122.602 115.700 -0.037 0.000 2.554 92 S HA 0.089 4.559 4.470 -0.000 0.000 0.290 92 S C -0.783 173.793 174.600 -0.039 0.000 1.309 92 S CA -0.180 58.002 58.200 -0.029 0.000 1.047 92 S CB 0.615 63.802 63.200 -0.022 0.000 0.828 92 S HN 0.666 nan 8.310 nan 0.000 0.509 93 P HA -0.212 nan 4.420 nan 0.000 0.216 93 P C 1.510 178.781 177.300 -0.048 0.000 1.150 93 P CA 1.287 64.365 63.100 -0.038 0.000 0.843 93 P CB 0.030 31.714 31.700 -0.026 0.000 0.787 94 R N 1.130 121.605 120.500 -0.041 0.000 2.088 94 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 94 R C 2.656 178.915 176.300 -0.069 0.000 1.136 94 R CA 2.112 58.185 56.100 -0.045 0.000 0.926 94 R CB -1.526 28.755 30.300 -0.032 0.000 0.837 94 R HN -0.023 nan 8.270 nan 0.000 0.429 95 R N -0.002 120.452 120.500 -0.075 0.000 2.096 95 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 95 R C 2.360 178.565 176.300 -0.159 0.000 1.127 95 R CA 1.878 57.912 56.100 -0.110 0.000 0.968 95 R CB -0.310 29.933 30.300 -0.094 0.000 0.861 95 R HN 0.517 nan 8.270 nan 0.000 0.440 96 Q N 0.091 119.815 119.800 -0.128 0.000 2.248 96 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 96 Q C 1.904 177.803 176.000 -0.168 0.000 0.984 96 Q CA 2.056 57.775 55.803 -0.140 0.000 0.875 96 Q CB 0.097 28.784 28.738 -0.085 0.000 0.910 96 Q HN 0.486 nan 8.270 nan 0.000 0.433 97 Q N -1.378 118.337 119.800 -0.143 0.000 2.226 97 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 97 Q C 1.943 177.846 176.000 -0.161 0.000 0.945 97 Q CA 0.969 56.691 55.803 -0.135 0.000 0.861 97 Q CB 0.211 28.896 28.738 -0.088 0.000 0.953 97 Q HN 0.247 nan 8.270 nan 0.000 0.490 98 S N 1.073 116.676 115.700 -0.163 0.000 2.353 98 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 98 S C 1.859 176.282 174.600 -0.294 0.000 1.035 98 S CA 1.221 59.318 58.200 -0.171 0.000 1.025 98 S CB -0.384 62.730 63.200 -0.144 0.000 0.902 98 S HN 0.357 nan 8.310 nan 0.000 0.440 99 L N 1.006 121.956 121.223 -0.455 0.000 2.042 99 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 99 L C 2.737 178.979 176.870 -1.048 0.000 1.076 99 L CA 1.255 55.535 54.840 -0.935 0.000 0.749 99 L CB -0.711 40.676 42.059 -1.119 0.000 0.893 99 L HN 0.348 nan 8.230 nan 0.000 0.432 100 A N 0.303 122.794 122.820 -0.549 0.000 1.834 100 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 100 A C 2.172 179.712 177.584 -0.074 0.000 1.203 100 A CA 1.696 53.602 52.037 -0.218 0.000 0.621 100 A CB -0.963 17.950 19.000 -0.146 0.000 0.841 100 A HN 0.337 nan 8.150 nan 0.000 0.446 101 L N -0.990 120.199 121.223 -0.056 0.000 1.997 101 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 101 L C 2.846 179.792 176.870 0.128 0.000 1.074 101 L CA 2.217 57.133 54.840 0.125 0.000 0.763 101 L CB -0.706 41.441 42.059 0.147 0.000 0.890 101 L HN 0.520 nan 8.230 nan 0.000 0.434 102 R N -0.389 120.097 120.500 -0.024 0.000 2.094 102 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 102 R C 2.284 178.681 176.300 0.161 0.000 1.137 102 R CA 2.257 58.358 56.100 0.002 0.000 0.943 102 R CB -0.309 29.926 30.300 -0.108 0.000 0.850 102 R HN 0.340 nan 8.270 nan 0.000 0.433 103 W N 0.884 122.211 121.300 0.045 0.000 2.335 103 W HA -0.134 4.526 4.660 -0.000 0.000 0.311 103 W C 2.155 178.716 176.519 0.070 0.000 1.213 103 W CA 0.608 57.977 57.345 0.040 0.000 1.274 103 W CB -1.127 28.345 29.460 0.020 0.000 1.148 103 W HN 0.181 nan 8.180 nan 0.000 0.498 104 L N -0.288 121.137 121.223 0.336 0.000 1.990 104 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 104 L C 2.297 179.344 176.870 0.294 0.000 1.072 104 L CA 1.557 56.575 54.840 0.296 0.000 0.755 104 L CB -1.268 40.986 42.059 0.325 0.000 0.889 104 L HN -0.226 nan 8.230 nan 0.000 0.432 105 V N -0.970 119.115 119.914 0.285 0.000 2.490 105 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 105 V C 2.368 178.530 176.094 0.114 0.000 1.061 105 V CA 1.564 63.951 62.300 0.146 0.000 1.064 105 V CB -0.636 31.181 31.823 -0.010 0.000 0.670 105 V HN 0.495 nan 8.190 nan 0.000 0.461 106 Q N 0.031 119.917 119.800 0.143 0.000 2.050 106 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 106 Q C 2.488 178.542 176.000 0.090 0.000 0.980 106 Q CA 1.848 57.720 55.803 0.115 0.000 0.840 106 Q CB -0.383 28.450 28.738 0.159 0.000 0.898 106 Q HN 0.674 nan 8.270 nan 0.000 0.424 107 A N 1.090 123.974 122.820 0.106 0.000 1.873 107 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 107 A C 2.334 179.968 177.584 0.083 0.000 1.186 107 A CA 1.452 53.533 52.037 0.074 0.000 0.616 107 A CB -0.888 18.155 19.000 0.072 0.000 0.823 107 A HN 0.398 nan 8.150 nan 0.000 0.442 108 A N 0.585 123.475 122.820 0.116 0.000 1.903 108 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 108 A C 1.712 179.343 177.584 0.078 0.000 1.191 108 A CA 1.950 54.057 52.037 0.118 0.000 0.638 108 A CB -0.715 18.382 19.000 0.162 0.000 0.823 108 A HN 0.559 nan 8.150 nan 0.000 0.451 109 N N -0.527 118.210 118.700 0.062 0.000 2.434 109 N HA -0.007 4.733 4.740 -0.000 0.000 0.196 109 N C 1.183 176.714 175.510 0.034 0.000 1.183 109 N CA 0.304 53.377 53.050 0.039 0.000 0.849 109 N CB 0.227 38.730 38.487 0.026 0.000 0.992 109 N HN 0.501 nan 8.380 nan 0.000 0.460 110 Q N 0.317 120.141 119.800 0.040 0.000 2.297 110 Q HA 0.150 4.490 4.340 -0.000 0.000 0.203 110 Q C 0.595 176.613 176.000 0.031 0.000 0.931 110 Q CA 0.278 56.099 55.803 0.029 0.000 0.885 110 Q CB 0.366 29.119 28.738 0.025 0.000 0.991 110 Q HN 0.319 nan 8.270 nan 0.000 0.498 111 R N 1.431 121.957 120.500 0.043 0.000 2.873 111 R HA -0.068 4.272 4.340 -0.000 0.000 0.267 111 R C -1.253 175.072 176.300 0.041 0.000 1.009 111 R CA -0.386 55.743 56.100 0.050 0.000 1.152 111 R CB -0.113 30.231 30.300 0.074 0.000 1.047 111 R HN 0.096 nan 8.270 nan 0.000 0.470 112 P HA -0.105 nan 4.420 nan 0.000 0.214 112 P C -0.667 176.654 177.300 0.036 0.000 1.167 112 P CA 0.729 63.851 63.100 0.037 0.000 0.882 112 P CB -0.177 31.546 31.700 0.038 0.000 0.777 113 E N 2.002 122.233 120.200 0.052 0.000 3.434 113 E HA -0.190 4.160 4.350 -0.000 0.000 0.248 113 E C 0.664 177.271 176.600 0.012 0.000 0.895 113 E CA 0.486 56.908 56.400 0.036 0.000 0.953 113 E CB -0.179 29.539 29.700 0.029 0.000 0.893 113 E HN 0.328 nan 8.360 nan 0.000 0.570 114 R N 2.623 123.130 120.500 0.010 0.000 2.170 114 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 114 R C 0.708 177.006 176.300 -0.004 0.000 1.145 114 R CA 1.111 57.214 56.100 0.005 0.000 0.984 114 R CB -0.269 30.035 30.300 0.006 0.000 0.869 114 R HN 0.375 nan 8.270 nan 0.000 0.455 115 R N 0.794 121.286 120.500 -0.015 0.000 2.216 115 R HA 0.241 4.581 4.340 -0.000 0.000 0.332 115 R C 0.988 177.271 176.300 -0.028 0.000 1.056 115 R CA -0.045 56.042 56.100 -0.022 0.000 0.901 115 R CB 1.176 31.458 30.300 -0.030 0.000 1.039 115 R HN 0.099 nan 8.270 nan 0.000 0.456 116 A N 3.843 126.655 122.820 -0.014 0.000 1.873 116 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 116 A C 2.235 179.813 177.584 -0.010 0.000 1.269 116 A CA 2.500 54.532 52.037 -0.008 0.000 0.671 116 A CB -0.952 18.046 19.000 -0.004 0.000 0.842 116 A HN 0.860 nan 8.150 nan 0.000 0.460 117 A N -1.084 121.728 122.820 -0.013 0.000 1.927 117 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 117 A C 2.267 179.816 177.584 -0.059 0.000 1.185 117 A CA 2.409 54.436 52.037 -0.016 0.000 0.639 117 A CB -1.239 17.750 19.000 -0.018 0.000 0.820 117 A HN 0.679 nan 8.150 nan 0.000 0.451 118 V N -0.008 119.836 119.914 -0.117 0.000 2.287 118 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 118 V C 2.601 178.508 176.094 -0.313 0.000 1.053 118 V CA 2.321 64.451 62.300 -0.285 0.000 1.027 118 V CB -0.942 30.695 31.823 -0.310 0.000 0.646 118 V HN 0.544 nan 8.190 nan 0.000 0.447 119 R N -0.306 120.113 120.500 -0.134 0.000 2.083 119 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 119 R C 2.175 178.509 176.300 0.056 0.000 1.137 119 R CA 1.835 57.920 56.100 -0.024 0.000 0.951 119 R CB -0.561 29.749 30.300 0.017 0.000 0.851 119 R HN 0.416 nan 8.270 nan 0.000 0.434 120 I N 0.649 121.270 120.570 0.084 0.000 2.394 120 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 120 I C 2.457 178.682 176.117 0.180 0.000 1.136 120 I CA 1.182 62.605 61.300 0.204 0.000 1.425 120 I CB -0.449 37.732 38.000 0.301 0.000 1.079 120 I HN 0.137 nan 8.210 nan 0.000 0.425 121 A N -0.047 122.820 122.820 0.079 0.000 1.841 121 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 121 A C 2.250 179.939 177.584 0.175 0.000 1.195 121 A CA 1.659 53.745 52.037 0.081 0.000 0.611 121 A CB -1.195 17.808 19.000 0.005 0.000 0.835 121 A HN 0.494 nan 8.150 nan 0.000 0.443 122 H N -1.528 117.577 119.070 0.058 0.000 2.387 122 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 122 H C 2.196 177.557 175.328 0.054 0.000 1.099 122 H CA 1.286 57.362 56.048 0.047 0.000 1.315 122 H CB 0.180 29.965 29.762 0.039 0.000 1.380 122 H HN 0.553 nan 8.280 nan 0.000 0.513 123 E N 1.131 121.451 120.200 0.200 0.000 2.150 123 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 123 E C 2.091 178.765 176.600 0.122 0.000 0.985 123 E CA 0.515 57.004 56.400 0.148 0.000 0.814 123 E CB -0.125 29.670 29.700 0.159 0.000 0.752 123 E HN 0.408 nan 8.360 nan 0.000 0.466 124 L N -0.520 120.784 121.223 0.135 0.000 2.023 124 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 124 L C 2.536 179.444 176.870 0.064 0.000 1.073 124 L CA 1.240 56.135 54.840 0.091 0.000 0.745 124 L CB -0.340 41.793 42.059 0.123 0.000 0.900 124 L HN 0.244 nan 8.230 nan 0.000 0.435 125 M N -0.469 119.181 119.600 0.083 0.000 2.115 125 M HA -0.296 4.184 4.480 -0.000 0.000 0.258 125 M C 1.862 178.183 176.300 0.035 0.000 1.071 125 M CA 1.991 57.325 55.300 0.057 0.000 1.100 125 M CB -0.790 31.852 32.600 0.070 0.000 1.292 125 M HN 0.139 nan 8.290 nan 0.000 0.415 126 D N 0.350 120.775 120.400 0.042 0.000 2.239 126 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 126 D C 1.828 178.139 176.300 0.018 0.000 0.993 126 D CA 1.621 55.635 54.000 0.023 0.000 0.874 126 D CB -0.069 40.751 40.800 0.033 0.000 0.922 126 D HN 0.410 nan 8.370 nan 0.000 0.464 127 A N 0.393 123.228 122.820 0.025 0.000 1.854 127 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 127 A C 2.235 179.814 177.584 -0.008 0.000 1.192 127 A CA 1.703 53.746 52.037 0.009 0.000 0.611 127 A CB -0.816 18.187 19.000 0.005 0.000 0.832 127 A HN 0.215 nan 8.150 nan 0.000 0.442 128 A N -0.540 122.273 122.820 -0.012 0.000 2.121 128 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 128 A C 1.832 179.410 177.584 -0.010 0.000 1.154 128 A CA 1.411 53.437 52.037 -0.019 0.000 0.679 128 A CB -0.338 18.653 19.000 -0.015 0.000 0.795 128 A HN 0.505 nan 8.150 nan 0.000 0.458 129 E N -1.297 118.900 120.200 -0.005 0.000 2.072 129 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 129 E C 1.522 178.117 176.600 -0.008 0.000 0.982 129 E CA 1.163 57.559 56.400 -0.006 0.000 0.803 129 E CB -0.171 29.525 29.700 -0.006 0.000 0.755 129 E HN 0.789 nan 8.360 nan 0.000 0.453 130 G N 1.407 110.203 108.800 -0.007 0.000 2.227 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.168 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.168 130 G C 0.369 175.263 174.900 -0.009 0.000 1.006 130 G CA 0.322 45.417 45.100 -0.008 0.000 0.684 130 G HN 0.333 nan 8.290 nan 0.000 0.489 131 K N -0.252 120.144 120.400 -0.007 0.000 2.401 131 K HA 0.824 5.144 4.320 -0.000 0.000 0.255 131 K C 0.599 177.197 176.600 -0.003 0.000 1.062 131 K CA -0.590 55.692 56.287 -0.008 0.000 0.999 131 K CB 1.357 33.852 32.500 -0.010 0.000 1.415 131 K HN 1.708 nan 8.250 nan 0.000 0.576 132 G N -1.231 107.568 108.800 -0.002 0.000 3.039 132 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 132 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 132 G C 0.595 175.492 174.900 -0.005 0.000 1.066 132 G CA -0.389 44.716 45.100 0.007 0.000 0.774 132 G HN 0.876 nan 8.290 nan 0.000 0.591 133 G N 0.956 109.752 108.800 -0.007 0.000 2.507 133 G HA2 0.119 4.079 3.960 -0.000 0.000 0.221 133 G HA3 0.119 4.079 3.960 -0.000 0.000 0.221 133 G C 2.064 176.931 174.900 -0.055 0.000 1.119 133 G CA 2.758 47.839 45.100 -0.033 0.000 0.751 133 G HN 2.093 nan 8.290 nan 0.000 0.574 134 A N 0.082 122.900 122.820 -0.005 0.000 1.877 134 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 134 A C 2.578 180.152 177.584 -0.016 0.000 1.186 134 A CA 1.843 53.894 52.037 0.023 0.000 0.620 134 A CB -0.626 18.441 19.000 0.111 0.000 0.822 134 A HN 0.300 nan 8.150 nan 0.000 0.443 135 V N 0.610 120.522 119.914 -0.004 0.000 2.626 135 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 135 V C 2.463 178.516 176.094 -0.067 0.000 1.067 135 V CA 2.235 64.528 62.300 -0.012 0.000 1.081 135 V CB -0.743 31.078 31.823 -0.004 0.000 0.686 135 V HN 0.732 nan 8.190 nan 0.000 0.468 136 K N 0.847 121.191 120.400 -0.092 0.000 1.973 136 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 136 K C 2.232 178.708 176.600 -0.205 0.000 1.047 136 K CA 1.808 58.024 56.287 -0.119 0.000 0.937 136 K CB -0.258 32.179 32.500 -0.106 0.000 0.721 136 K HN 0.339 nan 8.250 nan 0.000 0.440 137 K N 0.857 121.061 120.400 -0.327 0.000 2.077 137 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 137 K C 2.285 178.506 176.600 -0.633 0.000 1.051 137 K CA 1.825 57.762 56.287 -0.583 0.000 0.929 137 K CB -0.248 31.654 32.500 -0.997 0.000 0.715 137 K HN 0.168 nan 8.250 nan 0.000 0.451 138 K N 1.770 121.867 120.400 -0.505 0.000 2.113 138 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 138 K C 1.569 178.120 176.600 -0.081 0.000 1.047 138 K CA 1.795 57.987 56.287 -0.159 0.000 0.928 138 K CB 0.031 32.594 32.500 0.106 0.000 0.716 138 K HN 0.319 nan 8.250 nan 0.000 0.446 139 E N -0.041 120.097 120.200 -0.103 0.000 2.122 139 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 139 E C 1.684 178.237 176.600 -0.079 0.000 0.977 139 E CA 0.914 57.275 56.400 -0.065 0.000 0.820 139 E CB -0.042 29.625 29.700 -0.055 0.000 0.770 139 E HN 0.334 nan 8.360 nan 0.000 0.462 140 D N 0.533 120.858 120.400 -0.124 0.000 2.123 140 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 140 D C 1.911 178.157 176.300 -0.091 0.000 0.992 140 D CA 0.797 54.730 54.000 -0.112 0.000 0.833 140 D CB 0.027 40.738 40.800 -0.148 0.000 0.954 140 D HN -0.056 nan 8.370 nan 0.000 0.455 141 V N 0.835 120.683 119.914 -0.109 0.000 2.216 141 V HA -0.244 3.876 4.120 -0.000 0.000 0.243 141 V C 2.170 178.257 176.094 -0.011 0.000 1.044 141 V CA 1.776 64.052 62.300 -0.040 0.000 0.995 141 V CB -0.559 31.280 31.823 0.027 0.000 0.633 141 V HN 0.226 nan 8.190 nan 0.000 0.446 142 E N -0.194 120.008 120.200 0.002 0.000 2.208 142 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 142 E C 2.378 178.972 176.600 -0.009 0.000 1.014 142 E CA 1.626 58.030 56.400 0.005 0.000 0.819 142 E CB -0.255 29.450 29.700 0.009 0.000 0.735 142 E HN 0.529 nan 8.360 nan 0.000 0.469 143 R N -0.168 120.319 120.500 -0.021 0.000 2.066 143 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 143 R C 2.475 178.764 176.300 -0.019 0.000 1.131 143 R CA 1.167 57.254 56.100 -0.022 0.000 0.955 143 R CB -0.168 30.113 30.300 -0.031 0.000 0.851 143 R HN 0.150 nan 8.270 nan 0.000 0.432 144 M N 0.939 120.525 119.600 -0.023 0.000 2.082 144 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 144 M C 1.335 177.625 176.300 -0.017 0.000 1.071 144 M CA 1.358 56.645 55.300 -0.022 0.000 1.103 144 M CB -1.022 31.562 32.600 -0.025 0.000 1.307 144 M HN 0.136 nan 8.290 nan 0.000 0.409 145 A N 0.073 122.885 122.820 -0.014 0.000 2.346 145 A HA 0.085 4.405 4.320 -0.000 0.000 0.255 145 A C 0.907 178.488 177.584 -0.003 0.000 1.113 145 A CA -0.166 51.864 52.037 -0.011 0.000 0.798 145 A CB 0.006 18.999 19.000 -0.011 0.000 1.073 145 A HN 0.564 nan 8.150 nan 0.000 0.502 146 E N -1.920 118.282 120.200 0.003 0.000 2.228 146 E HA -0.232 4.118 4.350 -0.000 0.000 0.213 146 E C 0.297 176.899 176.600 0.004 0.000 1.282 146 E CA 1.116 57.518 56.400 0.003 0.000 0.707 146 E CB -1.450 28.249 29.700 -0.001 0.000 1.150 146 E HN 1.613 nan 8.360 nan 0.000 0.362 147 A N 0.578 123.405 122.820 0.013 0.000 2.487 147 A HA 0.120 4.440 4.320 -0.000 0.000 0.192 147 A C 0.604 178.213 177.584 0.042 0.000 1.709 147 A CA 0.167 52.214 52.037 0.016 0.000 1.105 147 A CB 0.346 19.348 19.000 0.003 0.000 1.081 147 A HN 0.196 nan 8.150 nan 0.000 0.445 148 N N -0.423 118.310 118.700 0.056 0.000 2.217 148 N HA 0.102 4.842 4.740 -0.000 0.000 0.239 148 N C 0.981 176.584 175.510 0.155 0.000 1.330 148 N CA -0.089 53.040 53.050 0.131 0.000 0.838 148 N CB 0.448 38.940 38.487 0.007 0.000 1.287 148 N HN 0.505 nan 8.380 nan 0.000 0.498 149 R N 1.235 121.777 120.500 0.069 0.000 2.249 149 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 149 R C 1.718 178.029 176.300 0.017 0.000 1.121 149 R CA 1.315 57.436 56.100 0.036 0.000 0.997 149 R CB 0.133 30.438 30.300 0.008 0.000 0.867 149 R HN 0.150 nan 8.270 nan 0.000 0.465 150 A N 0.429 123.248 122.820 -0.001 0.000 1.865 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 150 A C 1.060 178.529 177.584 -0.192 0.000 1.191 150 A CA 1.136 53.067 52.037 -0.176 0.000 0.623 150 A CB -0.663 18.131 19.000 -0.344 0.000 0.826 150 A HN 0.477 nan 8.150 nan 0.000 0.444 151 Y N 0.022 120.221 120.300 -0.169 0.000 2.550 151 Y HA 0.397 4.947 4.550 -0.000 0.000 0.351 151 Y C 1.880 177.556 175.900 -0.374 0.000 1.160 151 Y CA -0.139 57.714 58.100 -0.411 0.000 1.337 151 Y CB -0.997 37.206 38.460 -0.429 0.000 1.196 151 Y HN 0.309 nan 8.280 nan 0.000 0.498 152 A N -0.471 122.372 122.820 0.039 0.000 2.218 152 A HA -0.057 4.263 4.320 -0.000 0.000 0.209 152 A C 1.695 179.340 177.584 0.102 0.000 1.168 152 A CA 0.304 52.374 52.037 0.055 0.000 0.804 152 A CB -0.704 18.331 19.000 0.059 0.000 0.834 152 A HN 0.630 nan 8.150 nan 0.000 0.482 153 H N -1.859 117.152 119.070 -0.099 0.000 2.563 153 H HA -0.020 4.536 4.556 -0.000 0.000 0.272 153 H C -0.166 175.335 175.328 0.288 0.000 1.005 153 H CA -0.001 56.077 56.048 0.050 0.000 1.171 153 H CB -1.051 28.725 29.762 0.023 0.000 1.351 153 H HN 0.682 nan 8.280 nan 0.000 0.602 154 Y N 2.080 122.314 120.300 -0.110 0.000 2.903 154 Y HA 0.196 4.746 4.550 -0.000 0.000 0.387 154 Y C 0.986 176.966 175.900 0.133 0.000 1.189 154 Y CA -1.172 56.918 58.100 -0.017 0.000 1.856 154 Y CB 0.279 38.748 38.460 0.016 0.000 1.917 154 Y HN -0.058 nan 8.280 nan 0.000 0.448 155 R N 0.695 121.359 120.500 0.273 0.000 2.227 155 R HA -0.320 4.020 4.340 -0.000 0.000 0.259 155 R C 0.825 177.337 176.300 0.353 0.000 1.139 155 R CA 1.872 58.115 56.100 0.238 0.000 0.969 155 R CB -0.544 29.860 30.300 0.175 0.000 0.903 155 R HN 0.795 nan 8.270 nan 0.000 0.452 156 W N 0.000 121.344 121.300 0.074 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.375 57.345 0.050 0.000 1.226 156 W CB 0.000 29.496 29.460 0.060 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535