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 2d0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQEVFRNTVT GEALDVEGQA PKEGRDTPAV KQFMQTGVDP YVEVAGcLPK DATA SEQUENCE GEEIYLESCS GCHGHIGEGK VGPGLNDSYW TYPKNTTDKG LFETIFGGAN DATA SEQUENCE GMMGPHGQDL ELDNMLKLIA WIRHIQKDDV ADADWLSDEQ KKNFKPFDIK DATA SEQUENCE AWEATGKAAA EKAQcKIS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 2 Q N 1.374 121.098 119.800 -0.128 0.000 2.485 2 Q HA 0.121 4.464 4.340 0.006 0.000 0.348 2 Q C -0.311 175.529 176.000 -0.267 0.000 1.097 2 Q CA 0.403 56.104 55.803 -0.169 0.000 1.079 2 Q CB 0.119 28.784 28.738 -0.122 0.000 1.108 2 Q HN 0.502 nan 8.270 nan 0.000 0.400 3 E N 1.891 121.844 120.200 -0.412 0.000 2.418 3 E HA 0.079 4.432 4.350 0.006 0.000 0.261 3 E C -0.517 175.647 176.600 -0.727 0.000 1.070 3 E CA -0.109 55.887 56.400 -0.674 0.000 0.931 3 E CB 0.892 29.914 29.700 -1.130 0.000 0.954 3 E HN 0.431 nan 8.360 nan 0.000 0.439 4 V N 3.924 123.456 119.914 -0.636 0.000 2.370 4 V HA 0.254 4.377 4.120 0.006 0.000 0.283 4 V C -0.386 175.389 176.094 -0.532 0.000 1.023 4 V CA -0.523 61.502 62.300 -0.459 0.000 0.857 4 V CB 0.260 31.945 31.823 -0.230 0.000 0.985 4 V HN 0.388 nan 8.190 nan 0.000 0.443 5 F N 4.382 124.301 119.950 -0.053 0.000 2.404 5 F HA 0.692 5.222 4.527 0.005 0.000 0.339 5 F C 0.717 176.507 175.800 -0.018 0.000 1.105 5 F CA -0.548 57.445 58.000 -0.012 0.000 1.087 5 F CB 1.203 40.222 39.000 0.032 0.000 1.143 5 F HN 0.273 nan 8.300 nan 0.000 0.491 6 R N 1.050 121.655 120.500 0.176 0.000 2.744 6 R HA 0.251 4.594 4.340 0.006 0.000 0.279 6 R C -1.055 175.293 176.300 0.081 0.000 0.977 6 R CA -1.339 54.815 56.100 0.090 0.000 0.906 6 R CB 2.058 32.383 30.300 0.041 0.000 1.197 6 R HN 0.622 nan 8.270 nan 0.000 0.463 7 N N 0.241 118.971 118.700 0.049 0.000 2.411 7 N HA -0.072 4.671 4.740 0.006 0.000 0.265 7 N C 0.742 176.243 175.510 -0.015 0.000 1.266 7 N CA 0.423 53.484 53.050 0.020 0.000 0.889 7 N CB 0.815 39.310 38.487 0.013 0.000 1.069 7 N HN 0.412 nan 8.380 nan 0.000 0.476 8 T N 2.355 116.870 114.554 -0.065 0.000 2.649 8 T HA -0.192 4.162 4.350 0.006 0.000 0.268 8 T C 1.564 176.167 174.700 -0.161 0.000 1.036 8 T CA 1.839 63.846 62.100 -0.155 0.000 1.157 8 T CB -0.054 68.619 68.868 -0.324 0.000 0.861 8 T HN 0.400 nan 8.240 nan 0.000 0.445 9 V N -0.228 119.589 119.914 -0.163 0.000 2.825 9 V HA 0.029 4.153 4.120 0.006 0.000 0.246 9 V C 2.521 178.624 176.094 0.015 0.000 1.068 9 V CA 1.600 63.871 62.300 -0.048 0.000 1.088 9 V CB -0.350 31.458 31.823 -0.025 0.000 0.733 9 V HN 0.466 nan 8.190 nan 0.000 0.468 10 T N -1.174 113.381 114.554 0.002 0.000 3.023 10 T HA 0.273 4.626 4.350 0.006 0.000 0.249 10 T C 1.503 176.215 174.700 0.019 0.000 1.050 10 T CA 1.358 63.469 62.100 0.018 0.000 1.088 10 T CB 0.135 69.012 68.868 0.016 0.000 0.946 10 T HN 0.789 nan 8.240 nan 0.000 0.480 11 G N 1.591 110.401 108.800 0.016 0.000 2.179 11 G HA2 -0.232 3.732 3.960 0.006 0.000 0.260 11 G HA3 -0.232 3.732 3.960 0.006 0.000 0.260 11 G C -0.056 174.855 174.900 0.018 0.000 0.977 11 G CA 0.451 45.562 45.100 0.018 0.000 0.641 11 G HN 0.704 nan 8.290 nan 0.000 0.533 12 E N 0.889 121.101 120.200 0.020 0.000 2.360 12 E HA 0.553 4.906 4.350 0.006 0.000 0.269 12 E C 1.053 177.671 176.600 0.030 0.000 1.022 12 E CA -0.085 56.329 56.400 0.022 0.000 0.887 12 E CB 0.498 30.212 29.700 0.022 0.000 0.990 12 E HN 0.897 nan 8.360 nan 0.000 0.426 13 A N 4.557 127.393 122.820 0.027 0.000 2.566 13 A HA 0.054 4.377 4.320 0.006 0.000 0.245 13 A C -0.430 177.183 177.584 0.049 0.000 1.056 13 A CA -0.205 51.852 52.037 0.034 0.000 0.757 13 A CB 0.038 19.052 19.000 0.022 0.000 0.979 13 A HN 0.495 nan 8.150 nan 0.000 0.508 14 L N 2.638 123.899 121.223 0.063 0.000 2.319 14 L HA 0.216 4.559 4.340 0.006 0.000 0.280 14 L C 0.466 177.351 176.870 0.026 0.000 1.099 14 L CA 0.215 55.082 54.840 0.046 0.000 0.828 14 L CB 1.028 43.084 42.059 -0.006 0.000 1.150 14 L HN 0.734 nan 8.230 nan 0.000 0.442 15 D N 3.047 123.482 120.400 0.058 0.000 2.563 15 D HA 0.107 4.751 4.640 0.006 0.000 0.222 15 D C 1.113 177.450 176.300 0.063 0.000 1.145 15 D CA -0.106 53.931 54.000 0.061 0.000 1.001 15 D CB 0.483 41.328 40.800 0.075 0.000 1.049 15 D HN 0.295 nan 8.370 nan 0.000 0.515 16 V N 2.996 122.867 119.914 -0.072 0.000 2.252 16 V HA -0.253 3.870 4.120 0.006 0.000 0.249 16 V C 2.235 178.395 176.094 0.109 0.000 1.056 16 V CA 1.764 63.960 62.300 -0.172 0.000 1.022 16 V CB -0.358 31.316 31.823 -0.249 0.000 0.641 16 V HN 0.544 nan 8.190 nan 0.000 0.445 17 E N 0.585 120.840 120.200 0.091 0.000 2.204 17 E HA -0.137 4.216 4.350 0.006 0.000 0.195 17 E C 2.291 178.954 176.600 0.105 0.000 0.990 17 E CA 1.410 57.870 56.400 0.101 0.000 0.821 17 E CB -0.469 29.275 29.700 0.074 0.000 0.750 17 E HN 0.660 nan 8.360 nan 0.000 0.477 18 G N 0.720 109.583 108.800 0.104 0.000 2.430 18 G HA2 -0.184 3.779 3.960 0.006 0.000 0.216 18 G HA3 -0.184 3.779 3.960 0.006 0.000 0.216 18 G C 1.605 176.571 174.900 0.110 0.000 1.146 18 G CA 0.162 45.317 45.100 0.092 0.000 0.793 18 G HN 0.060 nan 8.290 nan 0.000 0.537 19 Q N -0.129 119.779 119.800 0.180 0.000 2.390 19 Q HA 0.323 4.666 4.340 0.006 0.000 0.216 19 Q C 1.485 177.576 176.000 0.152 0.000 0.916 19 Q CA 0.305 56.213 55.803 0.176 0.000 0.911 19 Q CB 0.253 29.141 28.738 0.250 0.000 1.035 19 Q HN 0.362 nan 8.270 nan 0.000 0.541 20 A N 3.248 126.245 122.820 0.294 0.000 2.520 20 A HA 0.244 4.568 4.320 0.006 0.000 0.235 20 A C -2.096 175.545 177.584 0.095 0.000 1.065 20 A CA -0.765 51.391 52.037 0.199 0.000 0.764 20 A CB -0.558 18.636 19.000 0.322 0.000 1.002 20 A HN -0.028 nan 8.150 nan 0.000 0.502 21 P HA 0.001 nan 4.420 nan 0.000 0.267 21 P C 0.442 177.774 177.300 0.053 0.000 1.195 21 P CA 0.119 63.240 63.100 0.035 0.000 0.773 21 P CB 0.434 32.147 31.700 0.022 0.000 0.837 22 K N 0.978 121.402 120.400 0.041 0.000 2.097 22 K HA -0.089 4.234 4.320 0.006 0.000 0.205 22 K C 0.354 176.980 176.600 0.044 0.000 1.050 22 K CA 1.405 57.718 56.287 0.044 0.000 0.938 22 K CB -0.356 32.164 32.500 0.034 0.000 0.718 22 K HN 0.539 nan 8.250 nan 0.000 0.442 23 E N -1.398 118.825 120.200 0.038 0.000 2.349 23 E HA 0.447 4.800 4.350 0.006 0.000 0.262 23 E C 0.692 177.321 176.600 0.048 0.000 1.088 23 E CA 0.488 56.910 56.400 0.038 0.000 0.899 23 E CB 0.698 30.415 29.700 0.029 0.000 1.044 23 E HN 0.227 nan 8.360 nan 0.000 0.420 24 G N 1.132 109.962 108.800 0.050 0.000 2.137 24 G HA2 -0.319 3.645 3.960 0.006 0.000 0.237 24 G HA3 -0.319 3.645 3.960 0.006 0.000 0.237 24 G C 0.654 175.598 174.900 0.074 0.000 1.002 24 G CA 0.489 45.625 45.100 0.061 0.000 0.702 24 G HN 0.444 nan 8.290 nan 0.000 0.515 25 R N -0.413 120.129 120.500 0.069 0.000 2.254 25 R HA 0.154 4.497 4.340 0.006 0.000 0.193 25 R C 0.665 177.002 176.300 0.062 0.000 0.929 25 R CA 0.438 56.583 56.100 0.074 0.000 1.038 25 R CB 0.199 30.546 30.300 0.078 0.000 1.009 25 R HN 0.296 nan 8.270 nan 0.000 0.512 26 D N 3.004 123.436 120.400 0.054 0.000 2.994 26 D HA 0.002 4.646 4.640 0.006 0.000 0.240 26 D C -0.600 175.729 176.300 0.049 0.000 1.195 26 D CA 0.063 54.091 54.000 0.046 0.000 0.957 26 D CB 0.084 40.907 40.800 0.039 0.000 1.105 26 D HN 0.184 nan 8.370 nan 0.000 0.477 27 T N -2.609 111.977 114.554 0.053 0.000 2.908 27 T HA 0.481 4.834 4.350 0.006 0.000 0.290 27 T C -1.952 172.770 174.700 0.037 0.000 1.034 27 T CA -1.964 60.172 62.100 0.060 0.000 1.010 27 T CB 2.050 70.977 68.868 0.098 0.000 1.068 27 T HN -0.288 nan 8.240 nan 0.000 0.481 28 P HA -0.004 nan 4.420 nan 0.000 0.218 28 P C 1.587 178.870 177.300 -0.028 0.000 1.148 28 P CA 1.333 64.442 63.100 0.014 0.000 0.822 28 P CB -0.156 31.561 31.700 0.028 0.000 0.784 29 A N -0.775 121.995 122.820 -0.083 0.000 1.930 29 A HA -0.125 4.198 4.320 0.006 0.000 0.217 29 A C 2.296 179.796 177.584 -0.139 0.000 1.175 29 A CA 1.568 53.450 52.037 -0.258 0.000 0.627 29 A CB -1.561 16.960 19.000 -0.799 0.000 0.815 29 A HN 0.035 nan 8.150 nan 0.000 0.443 30 V N 0.041 119.920 119.914 -0.058 0.000 2.453 30 V HA -0.230 3.894 4.120 0.006 0.000 0.247 30 V C 2.408 178.536 176.094 0.056 0.000 1.048 30 V CA 2.242 64.555 62.300 0.023 0.000 1.049 30 V CB -0.609 31.241 31.823 0.044 0.000 0.672 30 V HN 0.533 nan 8.190 nan 0.000 0.457 31 K N -0.222 120.193 120.400 0.025 0.000 2.057 31 K HA -0.230 4.093 4.320 0.006 0.000 0.207 31 K C 2.296 178.897 176.600 0.002 0.000 1.049 31 K CA 1.592 57.889 56.287 0.017 0.000 0.931 31 K CB -0.199 32.307 32.500 0.011 0.000 0.714 31 K HN 0.476 nan 8.250 nan 0.000 0.440 32 Q N 0.299 120.096 119.800 -0.004 0.000 2.079 32 Q HA -0.184 4.159 4.340 0.006 0.000 0.200 32 Q C 2.013 177.998 176.000 -0.025 0.000 0.974 32 Q CA 1.348 57.139 55.803 -0.019 0.000 0.840 32 Q CB -0.106 28.620 28.738 -0.019 0.000 0.898 32 Q HN 0.285 nan 8.270 nan 0.000 0.430 33 F N 0.863 120.748 119.950 -0.108 0.000 2.134 33 F HA -0.221 4.309 4.527 0.005 0.000 0.299 33 F C 2.026 177.778 175.800 -0.079 0.000 1.097 33 F CA 1.308 59.236 58.000 -0.119 0.000 1.264 33 F CB -0.056 38.834 39.000 -0.183 0.000 1.001 33 F HN 0.113 nan 8.300 nan 0.000 0.479 34 M N -0.021 119.548 119.600 -0.052 0.000 2.296 34 M HA -0.190 4.293 4.480 0.006 0.000 0.265 34 M C 2.145 178.350 176.300 -0.159 0.000 1.064 34 M CA 1.424 56.695 55.300 -0.050 0.000 1.109 34 M CB -1.407 31.229 32.600 0.059 0.000 1.396 34 M HN 0.437 nan 8.290 nan 0.000 0.430 35 Q N -0.538 119.166 119.800 -0.160 0.000 2.165 35 Q HA -0.068 4.275 4.340 0.006 0.000 0.197 35 Q C 1.349 177.219 176.000 -0.217 0.000 0.952 35 Q CA 1.491 57.197 55.803 -0.162 0.000 0.848 35 Q CB 0.363 29.040 28.738 -0.102 0.000 0.931 35 Q HN 0.353 nan 8.270 nan 0.000 0.470 36 T N -1.454 112.953 114.554 -0.245 0.000 3.034 36 T HA 0.204 4.557 4.350 0.006 0.000 0.248 36 T C 0.948 175.460 174.700 -0.314 0.000 1.040 36 T CA 0.650 62.617 62.100 -0.223 0.000 1.107 36 T CB 0.393 69.179 68.868 -0.137 0.000 0.932 36 T HN 0.610 nan 8.240 nan 0.000 0.474 37 G N 1.397 109.848 108.800 -0.582 0.000 2.184 37 G HA2 -0.246 3.718 3.960 0.006 0.000 0.264 37 G HA3 -0.246 3.718 3.960 0.006 0.000 0.264 37 G C 0.213 174.961 174.900 -0.253 0.000 0.975 37 G CA 0.293 44.965 45.100 -0.715 0.000 0.642 37 G HN 0.544 nan 8.290 nan 0.000 0.536 38 V N 1.191 121.058 119.914 -0.079 0.000 2.427 38 V HA 0.527 4.650 4.120 0.006 0.000 0.286 38 V C -0.125 176.144 176.094 0.291 0.000 1.034 38 V CA -0.610 61.768 62.300 0.130 0.000 0.893 38 V CB 1.869 33.722 31.823 0.050 0.000 0.982 38 V HN 0.313 nan 8.190 nan 0.000 0.452 39 D N 7.154 127.726 120.400 0.286 0.000 2.380 39 D HA 0.294 4.937 4.640 0.006 0.000 0.230 39 D C -1.502 174.836 176.300 0.064 0.000 1.154 39 D CA -2.142 51.943 54.000 0.142 0.000 0.859 39 D CB 1.961 42.783 40.800 0.037 0.000 1.045 39 D HN 0.256 nan 8.370 nan 0.000 0.495 40 P HA -0.063 nan 4.420 nan 0.000 0.242 40 P C 0.493 177.843 177.300 0.085 0.000 1.197 40 P CA 0.312 63.408 63.100 -0.007 0.000 0.765 40 P CB 0.052 31.711 31.700 -0.069 0.000 0.936 41 Y N -0.537 119.805 120.300 0.072 0.000 2.511 41 Y HA 0.056 4.608 4.550 0.004 0.000 0.279 41 Y C 1.402 177.356 175.900 0.089 0.000 1.157 41 Y CA -1.144 56.998 58.100 0.069 0.000 1.300 41 Y CB -1.016 37.474 38.460 0.050 0.000 1.052 41 Y HN -0.276 nan 8.280 nan 0.000 0.529 42 V N 2.300 122.360 119.914 0.243 0.000 2.557 42 V HA -0.092 4.031 4.120 0.006 0.000 0.301 42 V C 0.898 177.131 176.094 0.232 0.000 1.026 42 V CA 0.245 62.678 62.300 0.221 0.000 1.137 42 V CB 0.326 32.278 31.823 0.214 0.000 0.917 42 V HN 0.395 nan 8.190 nan 0.000 0.484 43 E N 1.919 122.272 120.200 0.255 0.000 3.170 43 E HA -0.188 4.166 4.350 0.006 0.000 0.284 43 E C -0.101 176.619 176.600 0.200 0.000 0.967 43 E CA 0.702 57.265 56.400 0.271 0.000 0.919 43 E CB -1.357 28.530 29.700 0.312 0.000 1.469 43 E HN 0.515 nan 8.360 nan 0.000 0.444 44 V N 0.710 120.729 119.914 0.175 0.000 2.372 44 V HA 0.323 4.446 4.120 0.006 0.000 0.261 44 V C 1.829 177.979 176.094 0.094 0.000 1.055 44 V CA 0.572 62.954 62.300 0.136 0.000 0.930 44 V CB 1.046 32.960 31.823 0.152 0.000 1.031 44 V HN 0.339 nan 8.190 nan 0.000 0.479 45 A N 4.613 127.489 122.820 0.093 0.000 1.986 45 A HA -0.130 4.194 4.320 0.006 0.000 0.220 45 A C 2.266 179.891 177.584 0.068 0.000 1.171 45 A CA 2.102 54.191 52.037 0.086 0.000 0.640 45 A CB -0.673 18.389 19.000 0.104 0.000 0.811 45 A HN 0.938 nan 8.150 nan 0.000 0.451 46 G N -1.443 107.379 108.800 0.036 0.000 2.443 46 G HA2 -0.166 3.798 3.960 0.006 0.000 0.219 46 G HA3 -0.166 3.798 3.960 0.006 0.000 0.219 46 G C 1.330 176.203 174.900 -0.045 0.000 1.131 46 G CA 1.262 46.361 45.100 -0.001 0.000 0.775 46 G HN 0.563 nan 8.290 nan 0.000 0.547 47 c N 0.343 118.898 118.600 -0.075 0.000 2.594 47 c HA 0.324 4.897 4.570 0.006 0.000 0.265 47 c C 2.679 176.736 174.090 -0.056 0.000 1.351 47 c CA -0.322 55.905 56.329 -0.169 0.000 1.744 47 c CB -0.973 41.351 42.510 -0.309 0.000 1.890 47 c HN 0.399 nan 8.230 nan 0.000 0.551 48 L N 1.494 122.745 121.223 0.046 0.000 2.027 48 L HA -0.056 4.287 4.340 0.006 0.000 0.206 48 L C -0.221 176.683 176.870 0.056 0.000 1.074 48 L CA 1.659 56.582 54.840 0.139 0.000 0.745 48 L CB -2.052 40.147 42.059 0.235 0.000 0.898 48 L HN 0.134 nan 8.230 nan 0.000 0.433 49 P HA -0.224 nan 4.420 nan 0.000 0.215 49 P C 1.427 178.660 177.300 -0.112 0.000 1.157 49 P CA 1.408 64.521 63.100 0.022 0.000 0.874 49 P CB 0.059 31.767 31.700 0.014 0.000 0.790 50 K N -0.156 120.190 120.400 -0.090 0.000 2.057 50 K HA -0.074 4.249 4.320 0.006 0.000 0.207 50 K C 2.201 178.727 176.600 -0.124 0.000 1.049 50 K CA 1.929 58.157 56.287 -0.100 0.000 0.931 50 K CB -1.347 31.102 32.500 -0.086 0.000 0.714 50 K HN 0.060 nan 8.250 nan 0.000 0.440 51 G N 0.620 109.350 108.800 -0.115 0.000 2.440 51 G HA2 -0.332 3.632 3.960 0.006 0.000 0.218 51 G HA3 -0.332 3.632 3.960 0.006 0.000 0.218 51 G C 1.472 176.190 174.900 -0.304 0.000 1.154 51 G CA 1.057 46.113 45.100 -0.074 0.000 0.767 51 G HN 0.568 nan 8.290 nan 0.000 0.552 52 E N 1.076 120.792 120.200 -0.808 0.000 2.077 52 E HA -0.185 4.168 4.350 0.006 0.000 0.193 52 E C 2.464 178.786 176.600 -0.464 0.000 0.989 52 E CA 1.466 57.062 56.400 -1.340 0.000 0.800 52 E CB -0.228 28.478 29.700 -1.656 0.000 0.746 52 E HN 0.759 nan 8.360 nan 0.000 0.452 53 E N 0.558 120.597 120.200 -0.269 0.000 2.077 53 E HA -0.212 4.141 4.350 0.006 0.000 0.193 53 E C 2.292 178.846 176.600 -0.077 0.000 0.989 53 E CA 1.271 57.598 56.400 -0.121 0.000 0.800 53 E CB -0.531 29.119 29.700 -0.083 0.000 0.746 53 E HN 0.369 nan 8.360 nan 0.000 0.452 54 I N 0.537 121.063 120.570 -0.073 0.000 2.179 54 I HA -0.294 3.879 4.170 0.006 0.000 0.242 54 I C 2.662 178.761 176.117 -0.030 0.000 1.088 54 I CA 1.643 62.917 61.300 -0.042 0.000 1.357 54 I CB -0.433 37.552 38.000 -0.025 0.000 1.051 54 I HN 0.101 nan 8.210 nan 0.000 0.409 55 Y N 1.487 121.729 120.300 -0.098 0.000 2.128 55 Y HA -0.268 4.285 4.550 0.005 0.000 0.284 55 Y C 2.329 178.227 175.900 -0.005 0.000 1.154 55 Y CA 1.719 59.804 58.100 -0.025 0.000 1.149 55 Y CB -0.214 38.296 38.460 0.082 0.000 0.976 55 Y HN 0.021 nan 8.280 nan 0.000 0.505 56 L N -0.254 120.991 121.223 0.035 0.000 2.056 56 L HA -0.173 4.170 4.340 0.006 0.000 0.207 56 L C 2.495 179.317 176.870 -0.080 0.000 1.078 56 L CA 1.353 56.207 54.840 0.024 0.000 0.749 56 L CB -0.483 41.631 42.059 0.091 0.000 0.901 56 L HN 0.224 nan 8.230 nan 0.000 0.433 57 E N -0.554 119.601 120.200 -0.075 0.000 2.107 57 E HA -0.106 4.247 4.350 0.006 0.000 0.191 57 E C 2.066 178.606 176.600 -0.100 0.000 0.982 57 E CA 1.093 57.451 56.400 -0.070 0.000 0.809 57 E CB 0.182 29.852 29.700 -0.050 0.000 0.756 57 E HN 0.298 nan 8.360 nan 0.000 0.459 58 S N -1.417 114.191 115.700 -0.153 0.000 2.559 58 S HA 0.055 4.529 4.470 0.006 0.000 0.226 58 S C 1.478 175.941 174.600 -0.228 0.000 1.030 58 S CA -0.219 57.887 58.200 -0.156 0.000 0.956 58 S CB 0.551 63.668 63.200 -0.138 0.000 0.900 58 S HN 0.243 nan 8.310 nan 0.000 0.510 59 C N 0.646 119.727 119.300 -0.365 0.000 3.294 59 C HA 0.218 4.681 4.460 0.006 0.000 0.441 59 C C 2.687 177.437 174.990 -0.400 0.000 1.364 59 C CA 0.185 58.960 59.018 -0.405 0.000 2.059 59 C CB -0.625 26.764 27.740 -0.585 0.000 2.925 59 C HN 0.635 nan 8.230 nan 0.000 0.633 60 S N 1.744 117.140 115.700 -0.506 0.000 2.489 60 S HA 0.043 4.516 4.470 0.006 0.000 0.228 60 S C 1.845 176.423 174.600 -0.036 0.000 0.995 60 S CA 1.397 59.460 58.200 -0.228 0.000 0.934 60 S CB -0.704 62.482 63.200 -0.023 0.000 0.771 60 S HN 0.572 nan 8.310 nan 0.000 0.522 61 G N 0.526 109.283 108.800 -0.071 0.000 2.450 61 G HA2 -0.170 3.793 3.960 0.006 0.000 0.220 61 G HA3 -0.170 3.793 3.960 0.006 0.000 0.220 61 G C 1.361 176.232 174.900 -0.048 0.000 1.130 61 G CA 1.171 46.248 45.100 -0.038 0.000 0.760 61 G HN 0.648 nan 8.290 nan 0.000 0.557 62 C N -1.421 117.823 119.300 -0.093 0.000 2.535 62 C HA 0.304 4.767 4.460 0.006 0.000 0.310 62 C C 2.091 176.959 174.990 -0.203 0.000 1.344 62 C CA 0.080 58.991 59.018 -0.179 0.000 1.831 62 C CB -0.469 27.096 27.740 -0.290 0.000 2.284 62 C HN 0.486 nan 8.230 nan 0.000 0.523 63 H N 0.306 119.390 119.070 0.023 0.000 2.622 63 H HA 0.312 4.871 4.556 0.006 0.000 0.269 63 H C 1.247 176.668 175.328 0.155 0.000 0.977 63 H CA 1.249 57.351 56.048 0.091 0.000 1.179 63 H CB 0.358 30.199 29.762 0.132 0.000 1.458 63 H HN 0.546 nan 8.280 nan 0.000 0.531 64 G N 1.312 110.261 108.800 0.249 0.000 2.663 64 G HA2 -0.226 3.738 3.960 0.006 0.000 0.686 64 G HA3 -0.226 3.738 3.960 0.006 0.000 0.686 64 G C 0.636 175.791 174.900 0.424 0.000 1.246 64 G CA -0.083 45.189 45.100 0.286 0.000 0.795 64 G HN 0.505 nan 8.290 nan 0.000 0.627 65 H N -0.083 119.147 119.070 0.267 0.000 2.462 65 H HA 0.013 4.572 4.556 0.006 0.000 0.292 65 H C 2.163 177.706 175.328 0.358 0.000 1.049 65 H CA 1.711 57.966 56.048 0.345 0.000 1.334 65 H CB -0.105 29.798 29.762 0.235 0.000 1.404 65 H HN 1.147 nan 8.280 nan 0.000 0.544 66 I N -3.585 116.790 120.570 -0.326 0.000 3.927 66 I HA 0.543 4.717 4.170 0.006 0.000 0.332 66 I C 1.200 177.162 176.117 -0.259 0.000 1.485 66 I CA 0.054 61.170 61.300 -0.305 0.000 1.131 66 I CB 0.643 38.477 38.000 -0.276 0.000 1.092 66 I HN 0.245 nan 8.210 nan 0.000 0.410 67 G N 2.428 111.187 108.800 -0.068 0.000 2.143 67 G HA2 -0.318 3.645 3.960 0.006 0.000 0.249 67 G HA3 -0.318 3.645 3.960 0.006 0.000 0.249 67 G C 0.927 175.819 174.900 -0.013 0.000 0.981 67 G CA 0.633 45.709 45.100 -0.040 0.000 0.665 67 G HN 0.712 nan 8.290 nan 0.000 0.528 68 E N 0.850 121.059 120.200 0.015 0.000 2.204 68 E HA 0.280 4.634 4.350 0.006 0.000 0.194 68 E C 1.241 177.867 176.600 0.044 0.000 0.989 68 E CA 1.576 57.988 56.400 0.020 0.000 0.824 68 E CB -0.357 29.369 29.700 0.044 0.000 0.756 68 E HN 2.125 nan 8.360 nan 0.000 0.477 69 G N 0.356 109.211 108.800 0.091 0.000 2.742 69 G HA2 -0.057 3.907 3.960 0.006 0.000 0.686 69 G HA3 -0.057 3.907 3.960 0.006 0.000 0.686 69 G C -0.616 174.325 174.900 0.069 0.000 1.220 69 G CA -0.140 45.012 45.100 0.086 0.000 0.783 69 G HN 0.158 nan 8.290 nan 0.000 0.646 70 K N 0.113 120.535 120.400 0.035 0.000 2.089 70 K HA 0.541 4.864 4.320 0.006 0.000 0.314 70 K C 2.292 178.879 176.600 -0.021 0.000 0.972 70 K CA 0.251 56.546 56.287 0.013 0.000 0.664 70 K CB -0.374 32.134 32.500 0.014 0.000 3.511 70 K HN 1.120 nan 8.250 nan 0.000 1.238 71 V N 0.697 120.582 119.914 -0.048 0.000 2.392 71 V HA 0.010 4.133 4.120 0.006 0.000 0.249 71 V C 0.714 176.760 176.094 -0.080 0.000 1.059 71 V CA 1.892 64.158 62.300 -0.058 0.000 1.051 71 V CB -0.847 30.938 31.823 -0.063 0.000 0.658 71 V HN 0.473 nan 8.190 nan 0.000 0.455 72 G N 0.422 109.123 108.800 -0.164 0.000 2.461 72 G HA2 0.652 4.616 3.960 0.006 0.000 0.329 72 G HA3 0.652 4.616 3.960 0.006 0.000 0.329 72 G C -2.877 172.009 174.900 -0.022 0.000 1.170 72 G CA -1.510 43.468 45.100 -0.203 0.000 0.935 72 G HN 0.403 nan 8.290 nan 0.000 0.492 73 P HA 0.123 nan 4.420 nan 0.000 0.270 73 P C 0.637 178.050 177.300 0.188 0.000 1.227 73 P CA 0.061 63.250 63.100 0.149 0.000 0.788 73 P CB 0.526 32.321 31.700 0.158 0.000 0.926 74 G N 0.939 109.771 108.800 0.053 0.000 2.441 74 G HA2 0.260 4.223 3.960 0.006 0.000 0.243 74 G HA3 0.260 4.223 3.960 0.006 0.000 0.243 74 G C 0.640 175.455 174.900 -0.141 0.000 1.281 74 G CA -0.445 44.645 45.100 -0.017 0.000 0.854 74 G HN 0.481 nan 8.290 nan 0.000 0.560 75 L N 1.726 122.846 121.223 -0.172 0.000 2.858 75 L HA 0.164 4.508 4.340 0.006 0.000 0.251 75 L C 1.342 177.997 176.870 -0.358 0.000 1.149 75 L CA -0.142 54.511 54.840 -0.312 0.000 0.955 75 L CB 0.141 42.099 42.059 -0.167 0.000 1.289 75 L HN 0.651 nan 8.230 nan 0.000 0.542 76 N N -0.951 117.580 118.700 -0.283 0.000 2.214 76 N HA 0.018 4.762 4.740 0.006 0.000 0.214 76 N C -0.168 175.242 175.510 -0.166 0.000 1.132 76 N CA -0.203 52.711 53.050 -0.228 0.000 0.856 76 N CB 0.080 38.450 38.487 -0.194 0.000 1.020 76 N HN 0.281 nan 8.380 nan 0.000 0.509 77 D N -0.994 119.255 120.400 -0.253 0.000 2.654 77 D HA 0.253 4.896 4.640 0.006 0.000 0.255 77 D C 0.621 176.807 176.300 -0.190 0.000 1.101 77 D CA -0.548 53.355 54.000 -0.162 0.000 1.116 77 D CB 0.608 41.334 40.800 -0.123 0.000 1.348 77 D HN -0.061 nan 8.370 nan 0.000 0.609 78 S N -1.888 113.788 115.700 -0.040 0.000 2.527 78 S HA 0.016 4.490 4.470 0.006 0.000 0.222 78 S C 0.544 175.151 174.600 0.012 0.000 0.985 78 S CA -0.214 58.036 58.200 0.084 0.000 0.921 78 S CB -0.724 62.555 63.200 0.131 0.000 0.772 78 S HN 0.520 nan 8.310 nan 0.000 0.529 79 Y N 1.254 121.398 120.300 -0.261 0.000 2.313 79 Y HA 0.499 5.052 4.550 0.006 0.000 0.332 79 Y C -1.152 174.463 175.900 -0.476 0.000 1.071 79 Y CA -1.304 56.661 58.100 -0.224 0.000 1.169 79 Y CB 0.527 38.898 38.460 -0.148 0.000 1.192 79 Y HN 0.173 nan 8.280 nan 0.000 0.487 80 W N 5.362 126.195 121.300 -0.779 0.000 2.683 80 W HA 0.326 4.989 4.660 0.006 0.000 0.329 80 W C 0.950 177.097 176.519 -0.620 0.000 1.037 80 W CA -0.615 56.459 57.345 -0.452 0.000 1.232 80 W CB 1.909 31.248 29.460 -0.201 0.000 1.390 80 W HN 0.492 nan 8.180 nan 0.000 0.465 81 T N 0.650 115.154 114.554 -0.083 0.000 2.699 81 T HA -0.230 4.123 4.350 0.006 0.000 0.268 81 T C -0.017 174.422 174.700 -0.435 0.000 1.036 81 T CA 1.528 63.489 62.100 -0.233 0.000 1.147 81 T CB -0.370 68.327 68.868 -0.285 0.000 0.862 81 T HN 0.166 nan 8.240 nan 0.000 0.446 82 Y N 1.057 121.427 120.300 0.116 0.000 2.478 82 Y HA 0.319 4.872 4.550 0.006 0.000 0.329 82 Y C -1.826 174.093 175.900 0.033 0.000 0.967 82 Y CA -2.980 55.160 58.100 0.067 0.000 1.255 82 Y CB 1.408 39.908 38.460 0.068 0.000 1.103 82 Y HN 0.020 nan 8.280 nan 0.000 0.497 83 P HA -0.130 nan 4.420 nan 0.000 0.226 83 P C 0.729 177.996 177.300 -0.054 0.000 1.153 83 P CA 1.144 64.257 63.100 0.021 0.000 0.777 83 P CB 0.429 32.136 31.700 0.011 0.000 0.794 84 K N -0.256 120.136 120.400 -0.012 0.000 2.585 84 K HA -0.047 4.277 4.320 0.006 0.000 0.194 84 K C 1.222 177.737 176.600 -0.142 0.000 1.037 84 K CA 0.398 56.658 56.287 -0.045 0.000 0.964 84 K CB -0.433 32.072 32.500 0.008 0.000 0.787 84 K HN 0.099 nan 8.250 nan 0.000 0.488 85 N N 0.466 119.000 118.700 -0.277 0.000 2.550 85 N HA -0.082 4.661 4.740 0.006 0.000 0.186 85 N C 1.449 176.363 175.510 -0.992 0.000 1.110 85 N CA 1.079 53.765 53.050 -0.606 0.000 0.912 85 N CB 0.011 38.106 38.487 -0.654 0.000 0.968 85 N HN 0.314 nan 8.380 nan 0.000 0.448 86 T N -2.668 111.477 114.554 -0.682 0.000 3.118 86 T HA -0.025 4.328 4.350 0.006 0.000 0.260 86 T C 1.006 175.722 174.700 0.027 0.000 1.139 86 T CA 0.278 62.226 62.100 -0.253 0.000 1.085 86 T CB -0.412 68.454 68.868 -0.004 0.000 0.934 86 T HN 0.193 nan 8.240 nan 0.000 0.518 87 T N -1.029 113.485 114.554 -0.066 0.000 2.925 87 T HA 0.407 4.761 4.350 0.006 0.000 0.285 87 T C 0.260 174.977 174.700 0.028 0.000 1.021 87 T CA -0.826 61.293 62.100 0.031 0.000 1.042 87 T CB 1.742 70.623 68.868 0.022 0.000 1.037 87 T HN -0.160 nan 8.240 nan 0.000 0.481 88 D N 0.451 120.923 120.400 0.120 0.000 2.178 88 D HA -0.078 4.565 4.640 0.006 0.000 0.201 88 D C 1.833 178.326 176.300 0.320 0.000 0.980 88 D CA 0.855 54.962 54.000 0.180 0.000 0.842 88 D CB 0.032 40.990 40.800 0.263 0.000 0.948 88 D HN 0.566 nan 8.370 nan 0.000 0.472 89 K N 0.865 121.443 120.400 0.297 0.000 2.026 89 K HA -0.098 4.225 4.320 0.006 0.000 0.208 89 K C 2.067 178.873 176.600 0.343 0.000 1.048 89 K CA 1.381 57.883 56.287 0.358 0.000 0.929 89 K CB -0.482 32.097 32.500 0.132 0.000 0.713 89 K HN 0.167 nan 8.250 nan 0.000 0.439 90 G N 1.657 110.554 108.800 0.161 0.000 2.404 90 G HA2 -0.238 3.725 3.960 0.006 0.000 0.215 90 G HA3 -0.238 3.725 3.960 0.006 0.000 0.215 90 G C 1.503 176.440 174.900 0.061 0.000 1.174 90 G CA 0.620 45.773 45.100 0.088 0.000 0.780 90 G HN 0.295 nan 8.290 nan 0.000 0.537 91 L N 0.023 121.246 121.223 0.000 0.000 2.012 91 L HA 0.044 4.387 4.340 0.006 0.000 0.210 91 L C 2.471 179.379 176.870 0.062 0.000 1.073 91 L CA 1.785 56.598 54.840 -0.046 0.000 0.748 91 L CB -0.872 41.096 42.059 -0.152 0.000 0.891 91 L HN 0.262 nan 8.230 nan 0.000 0.431 92 F N 0.607 120.565 119.950 0.013 0.000 2.095 92 F HA -0.250 4.280 4.527 0.005 0.000 0.298 92 F C 2.309 178.150 175.800 0.069 0.000 1.104 92 F CA 2.167 60.176 58.000 0.015 0.000 1.232 92 F CB -0.234 38.806 39.000 0.066 0.000 0.987 92 F HN 0.248 nan 8.300 nan 0.000 0.475 93 E N -0.560 119.776 120.200 0.227 0.000 2.077 93 E HA -0.174 4.180 4.350 0.006 0.000 0.193 93 E C 2.130 178.735 176.600 0.009 0.000 0.989 93 E CA 1.782 58.258 56.400 0.127 0.000 0.800 93 E CB -0.359 29.480 29.700 0.231 0.000 0.746 93 E HN 0.404 nan 8.360 nan 0.000 0.452 94 T N 1.366 115.915 114.554 -0.008 0.000 2.708 94 T HA -0.133 4.220 4.350 0.006 0.000 0.266 94 T C 2.002 176.689 174.700 -0.021 0.000 1.037 94 T CA 1.059 63.133 62.100 -0.044 0.000 1.146 94 T CB -0.204 68.639 68.868 -0.041 0.000 0.865 94 T HN 0.104 nan 8.240 nan 0.000 0.435 95 I N -0.004 120.541 120.570 -0.042 0.000 2.179 95 I HA -0.101 4.073 4.170 0.006 0.000 0.242 95 I C 2.120 178.191 176.117 -0.077 0.000 1.088 95 I CA 1.280 62.556 61.300 -0.040 0.000 1.357 95 I CB -0.416 37.526 38.000 -0.097 0.000 1.051 95 I HN 0.108 nan 8.210 nan 0.000 0.409 96 F N 1.512 121.238 119.950 -0.374 0.000 2.084 96 F HA -0.091 4.438 4.527 0.005 0.000 0.296 96 F C 2.273 177.938 175.800 -0.226 0.000 1.111 96 F CA 1.905 59.648 58.000 -0.429 0.000 1.224 96 F CB -0.552 37.973 39.000 -0.792 0.000 0.991 96 F HN -0.027 nan 8.300 nan 0.000 0.471 97 G N -1.160 107.714 108.800 0.122 0.000 2.887 97 G HA2 0.401 4.365 3.960 0.006 0.000 0.211 97 G HA3 0.401 4.365 3.960 0.006 0.000 0.211 97 G C 0.651 175.546 174.900 -0.010 0.000 1.152 97 G CA 0.430 45.585 45.100 0.092 0.000 0.769 97 G HN 0.892 nan 8.290 nan 0.000 0.541 98 G N -1.019 107.766 108.800 -0.025 0.000 2.728 98 G HA2 0.389 4.352 3.960 0.006 0.000 0.294 98 G HA3 0.389 4.352 3.960 0.006 0.000 0.294 98 G C 0.100 174.969 174.900 -0.051 0.000 1.342 98 G CA -0.089 44.995 45.100 -0.027 0.000 0.866 98 G HN 1.352 nan 8.290 nan 0.000 0.534 99 A N -0.604 122.198 122.820 -0.029 0.000 3.891 99 A HA 0.870 5.193 4.320 0.006 0.000 0.173 99 A C 0.365 177.958 177.584 0.015 0.000 0.735 99 A CA 0.357 52.355 52.037 -0.064 0.000 0.892 99 A CB 0.083 19.054 19.000 -0.048 0.000 1.601 99 A HN 1.216 nan 8.150 nan 0.000 0.796 100 N N -1.261 117.492 118.700 0.090 0.000 2.476 100 N HA 0.470 5.214 4.740 0.006 0.000 0.275 100 N C 0.693 176.250 175.510 0.078 0.000 1.190 100 N CA 0.379 53.483 53.050 0.091 0.000 0.977 100 N CB 1.016 39.580 38.487 0.129 0.000 1.200 100 N HN 1.272 nan 8.380 nan 0.000 0.515 101 G N 0.739 109.572 108.800 0.054 0.000 2.591 101 G HA2 -0.339 3.624 3.960 0.006 0.000 0.298 101 G HA3 -0.339 3.624 3.960 0.006 0.000 0.298 101 G C 0.669 175.586 174.900 0.029 0.000 1.195 101 G CA 0.258 45.383 45.100 0.041 0.000 0.989 101 G HN 0.458 nan 8.290 nan 0.000 0.551 102 M N -0.275 119.343 119.600 0.029 0.000 2.562 102 M HA 0.207 4.690 4.480 0.006 0.000 0.257 102 M C 1.705 178.028 176.300 0.039 0.000 1.099 102 M CA 0.702 56.014 55.300 0.019 0.000 1.099 102 M CB -0.574 32.029 32.600 0.005 0.000 1.427 102 M HN 0.475 nan 8.290 nan 0.000 0.489 103 M N 1.890 121.531 119.600 0.069 0.000 2.685 103 M HA 0.309 4.792 4.480 0.006 0.000 0.316 103 M C 0.515 176.842 176.300 0.046 0.000 1.523 103 M CA -0.430 54.940 55.300 0.116 0.000 1.472 103 M CB -0.707 31.988 32.600 0.159 0.000 1.525 103 M HN 0.084 nan 8.290 nan 0.000 0.471 104 G N 5.108 113.894 108.800 -0.023 0.000 2.557 104 G HA2 0.629 4.592 3.960 0.006 0.000 0.292 104 G HA3 0.629 4.592 3.960 0.006 0.000 0.292 104 G C -2.775 171.931 174.900 -0.323 0.000 1.237 104 G CA -1.162 43.837 45.100 -0.168 0.000 0.978 104 G HN 0.551 nan 8.290 nan 0.000 0.498 105 P HA 0.242 nan 4.420 nan 0.000 0.278 105 P C -0.635 176.297 177.300 -0.614 0.000 1.238 105 P CA -0.143 62.751 63.100 -0.344 0.000 0.794 105 P CB 1.109 32.686 31.700 -0.205 0.000 0.955 106 H N 0.856 119.769 119.070 -0.262 0.000 3.233 106 H HA 0.136 4.696 4.556 0.005 0.000 0.263 106 H C 1.926 176.958 175.328 -0.493 0.000 1.168 106 H CA 0.381 56.258 56.048 -0.285 0.000 1.159 106 H CB 0.138 29.780 29.762 -0.201 0.000 1.593 106 H HN 0.536 nan 8.280 nan 0.000 0.580 107 G N 1.193 109.510 108.800 -0.805 0.000 2.513 107 G HA2 -0.297 3.666 3.960 0.006 0.000 0.219 107 G HA3 -0.297 3.666 3.960 0.006 0.000 0.219 107 G C 1.483 175.815 174.900 -0.946 0.000 1.160 107 G CA 0.549 44.572 45.100 -1.794 0.000 0.767 107 G HN 0.346 nan 8.290 nan 0.000 0.571 108 Q N -0.210 119.264 119.800 -0.544 0.000 2.364 108 Q HA -0.088 4.256 4.340 0.006 0.000 0.209 108 Q C 1.721 177.616 176.000 -0.175 0.000 0.977 108 Q CA 1.166 56.816 55.803 -0.256 0.000 0.885 108 Q CB 0.071 28.707 28.738 -0.171 0.000 0.941 108 Q HN 0.440 nan 8.270 nan 0.000 0.464 109 D N -0.518 119.772 120.400 -0.183 0.000 2.277 109 D HA 0.071 4.714 4.640 0.006 0.000 0.209 109 D C 0.068 176.322 176.300 -0.076 0.000 0.970 109 D CA 0.549 54.492 54.000 -0.095 0.000 0.874 109 D CB 0.458 41.231 40.800 -0.045 0.000 0.982 109 D HN 0.114 nan 8.370 nan 0.000 0.504 110 L N 1.624 122.785 121.223 -0.102 0.000 2.296 110 L HA 0.268 4.611 4.340 0.006 0.000 0.286 110 L C 0.283 177.138 176.870 -0.025 0.000 1.023 110 L CA -0.629 54.175 54.840 -0.060 0.000 0.812 110 L CB 2.019 44.034 42.059 -0.074 0.000 1.223 110 L HN -0.251 nan 8.230 nan 0.000 0.421 111 E N 2.596 122.801 120.200 0.008 0.000 2.413 111 E HA -0.014 4.340 4.350 0.006 0.000 0.263 111 E C 0.650 177.295 176.600 0.075 0.000 1.015 111 E CA -0.458 55.968 56.400 0.044 0.000 0.916 111 E CB 0.794 30.520 29.700 0.043 0.000 0.947 111 E HN 0.462 nan 8.360 nan 0.000 0.440 112 L N 2.387 123.679 121.223 0.115 0.000 2.081 112 L HA -0.235 4.108 4.340 0.006 0.000 0.212 112 L C 1.844 178.779 176.870 0.108 0.000 1.080 112 L CA 1.834 56.767 54.840 0.153 0.000 0.754 112 L CB -1.009 41.149 42.059 0.166 0.000 0.893 112 L HN 0.693 nan 8.230 nan 0.000 0.433 113 D N -0.379 120.086 120.400 0.108 0.000 2.144 113 D HA -0.158 4.486 4.640 0.006 0.000 0.200 113 D C 1.889 178.294 176.300 0.176 0.000 0.978 113 D CA 0.851 54.945 54.000 0.156 0.000 0.833 113 D CB 0.179 41.076 40.800 0.162 0.000 0.961 113 D HN 0.180 nan 8.370 nan 0.000 0.470 114 N N -0.142 118.619 118.700 0.103 0.000 2.216 114 N HA -0.129 4.615 4.740 0.006 0.000 0.183 114 N C 1.675 177.223 175.510 0.064 0.000 1.017 114 N CA 0.681 53.771 53.050 0.067 0.000 0.861 114 N CB -0.386 38.119 38.487 0.029 0.000 0.986 114 N HN 0.284 nan 8.380 nan 0.000 0.428 115 M N 0.902 120.538 119.600 0.060 0.000 2.144 115 M HA -0.072 4.411 4.480 0.006 0.000 0.260 115 M C 1.597 177.923 176.300 0.044 0.000 1.067 115 M CA 1.389 56.716 55.300 0.046 0.000 1.095 115 M CB -0.356 32.300 32.600 0.093 0.000 1.365 115 M HN 0.060 nan 8.290 nan 0.000 0.406 116 L N -0.862 120.393 121.223 0.053 0.000 2.217 116 L HA -0.156 4.188 4.340 0.006 0.000 0.211 116 L C 2.241 179.237 176.870 0.210 0.000 1.107 116 L CA 1.080 55.943 54.840 0.038 0.000 0.783 116 L CB -0.611 41.420 42.059 -0.048 0.000 0.919 116 L HN 0.319 nan 8.230 nan 0.000 0.442 117 K N -0.261 120.274 120.400 0.224 0.000 2.116 117 K HA -0.128 4.195 4.320 0.006 0.000 0.203 117 K C 1.966 178.632 176.600 0.111 0.000 1.052 117 K CA 0.681 57.049 56.287 0.134 0.000 0.952 117 K CB -0.125 32.376 32.500 0.002 0.000 0.729 117 K HN 0.043 nan 8.250 nan 0.000 0.446 118 L N 1.857 123.135 121.223 0.091 0.000 2.012 118 L HA -0.168 4.175 4.340 0.006 0.000 0.210 118 L C 1.855 178.793 176.870 0.114 0.000 1.073 118 L CA 1.674 56.582 54.840 0.112 0.000 0.748 118 L CB -0.340 41.760 42.059 0.068 0.000 0.891 118 L HN 0.133 nan 8.230 nan 0.000 0.431 119 I N -0.417 120.188 120.570 0.058 0.000 2.226 119 I HA -0.283 3.891 4.170 0.006 0.000 0.245 119 I C 2.583 178.703 176.117 0.006 0.000 1.100 119 I CA 1.133 62.433 61.300 0.001 0.000 1.374 119 I CB -0.603 37.380 38.000 -0.028 0.000 1.057 119 I HN 0.392 nan 8.210 nan 0.000 0.413 120 A N 0.575 123.445 122.820 0.084 0.000 1.940 120 A HA -0.274 4.049 4.320 0.006 0.000 0.219 120 A C 2.275 179.922 177.584 0.106 0.000 1.176 120 A CA 1.467 53.574 52.037 0.116 0.000 0.631 120 A CB -1.119 17.988 19.000 0.178 0.000 0.814 120 A HN 0.743 nan 8.150 nan 0.000 0.446 121 W N 0.571 121.809 121.300 -0.102 0.000 2.379 121 W HA -0.178 4.485 4.660 0.006 0.000 0.307 121 W C 1.766 178.111 176.519 -0.290 0.000 1.200 121 W CA 1.625 58.840 57.345 -0.217 0.000 1.297 121 W CB -0.225 29.089 29.460 -0.244 0.000 1.140 121 W HN 0.333 nan 8.180 nan 0.000 0.507 122 I N 1.159 121.571 120.570 -0.263 0.000 2.194 122 I HA -0.386 3.787 4.170 0.006 0.000 0.246 122 I C 2.620 178.472 176.117 -0.442 0.000 1.093 122 I CA 1.320 62.373 61.300 -0.412 0.000 1.355 122 I CB -0.633 37.248 38.000 -0.198 0.000 1.046 122 I HN -0.100 nan 8.210 nan 0.000 0.413 123 R N -0.128 120.161 120.500 -0.352 0.000 2.096 123 R HA -0.204 4.139 4.340 0.006 0.000 0.235 123 R C 2.204 178.432 176.300 -0.120 0.000 1.127 123 R CA 1.514 57.391 56.100 -0.372 0.000 0.968 123 R CB -1.357 28.783 30.300 -0.265 0.000 0.861 123 R HN 0.467 nan 8.270 nan 0.000 0.440 124 H N 1.436 120.353 119.070 -0.254 0.000 2.421 124 H HA 0.003 4.563 4.556 0.006 0.000 0.298 124 H C 1.823 176.855 175.328 -0.494 0.000 1.087 124 H CA 1.636 57.554 56.048 -0.217 0.000 1.330 124 H CB -0.106 29.417 29.762 -0.399 0.000 1.388 124 H HN 0.297 nan 8.280 nan 0.000 0.526 125 I N -1.063 118.913 120.570 -0.990 0.000 3.428 125 I HA 0.039 4.212 4.170 0.006 0.000 0.286 125 I C 0.636 176.516 176.117 -0.395 0.000 1.287 125 I CA -0.015 60.602 61.300 -1.139 0.000 1.396 125 I CB -0.438 36.658 38.000 -1.505 0.000 1.062 125 I HN 0.064 nan 8.210 nan 0.000 0.471 126 Q N 3.860 123.572 119.800 -0.146 0.000 2.304 126 Q HA -0.098 4.246 4.340 0.006 0.000 0.315 126 Q C 0.484 176.614 176.000 0.217 0.000 1.075 126 Q CA 1.085 56.934 55.803 0.077 0.000 0.988 126 Q CB 0.786 29.632 28.738 0.181 0.000 1.146 126 Q HN 0.675 nan 8.270 nan 0.000 0.383 127 K N 0.371 120.852 120.400 0.135 0.000 2.517 127 K HA 0.372 4.695 4.320 0.006 0.000 0.210 127 K C -0.695 175.973 176.600 0.113 0.000 1.166 127 K CA -0.153 56.208 56.287 0.123 0.000 1.030 127 K CB 0.506 33.042 32.500 0.060 0.000 0.974 127 K HN 0.326 nan 8.250 nan 0.000 0.585 128 D N 1.324 121.796 120.400 0.120 0.000 2.432 128 D HA 0.092 4.736 4.640 0.006 0.000 0.258 128 D C -0.817 175.561 176.300 0.129 0.000 1.146 128 D CA -0.545 53.515 54.000 0.101 0.000 1.015 128 D CB 0.882 41.731 40.800 0.081 0.000 1.107 128 D HN 0.208 nan 8.370 nan 0.000 0.529 129 D N -0.794 119.660 120.400 0.090 0.000 2.455 129 D HA 0.060 4.704 4.640 0.006 0.000 0.241 129 D C 0.769 177.089 176.300 0.033 0.000 1.138 129 D CA -0.143 53.900 54.000 0.072 0.000 0.877 129 D CB 0.720 41.545 40.800 0.043 0.000 1.187 129 D HN 0.079 nan 8.370 nan 0.000 0.451 130 V N 1.469 121.374 119.914 -0.015 0.000 3.376 130 V HA 0.415 4.539 4.120 0.006 0.000 0.313 130 V C 1.683 177.646 176.094 -0.218 0.000 1.393 130 V CA 0.333 62.515 62.300 -0.196 0.000 1.125 130 V CB -0.217 31.389 31.823 -0.363 0.000 1.037 130 V HN 0.584 nan 8.190 nan 0.000 0.440 131 A N 0.188 122.942 122.820 -0.109 0.000 2.024 131 A HA -0.207 4.117 4.320 0.006 0.000 0.220 131 A C 1.900 179.404 177.584 -0.133 0.000 1.164 131 A CA 2.098 54.075 52.037 -0.100 0.000 0.643 131 A CB -0.433 18.538 19.000 -0.048 0.000 0.806 131 A HN 0.561 nan 8.150 nan 0.000 0.451 132 D N -0.483 119.834 120.400 -0.139 0.000 2.340 132 D HA 0.302 4.946 4.640 0.006 0.000 0.217 132 D C 0.434 176.598 176.300 -0.226 0.000 1.081 132 D CA 0.386 54.308 54.000 -0.131 0.000 0.842 132 D CB 0.059 40.824 40.800 -0.058 0.000 0.934 132 D HN 0.356 nan 8.370 nan 0.000 0.511 133 A N 1.201 123.759 122.820 -0.436 0.000 2.484 133 A HA 0.004 4.328 4.320 0.006 0.000 0.268 133 A C 0.797 178.002 177.584 -0.632 0.000 1.114 133 A CA -0.078 51.436 52.037 -0.871 0.000 0.780 133 A CB 0.243 18.209 19.000 -1.723 0.000 1.061 133 A HN -0.032 nan 8.150 nan 0.000 0.505 134 D N 1.791 122.005 120.400 -0.311 0.000 2.310 134 D HA -0.120 4.523 4.640 0.006 0.000 0.212 134 D C 1.268 177.539 176.300 -0.049 0.000 0.965 134 D CA 1.628 55.560 54.000 -0.114 0.000 0.879 134 D CB -0.077 40.725 40.800 0.003 0.000 0.921 134 D HN 0.969 nan 8.370 nan 0.000 0.510 135 W N 0.047 121.298 121.300 -0.082 0.000 3.220 135 W HA 0.356 5.019 4.660 0.005 0.000 0.328 135 W C -0.283 176.203 176.519 -0.055 0.000 1.205 135 W CA -0.465 56.839 57.345 -0.069 0.000 1.773 135 W CB -0.278 29.129 29.460 -0.088 0.000 1.086 135 W HN -0.289 nan 8.180 nan 0.000 0.622 136 L N 2.633 123.578 121.223 -0.464 0.000 2.334 136 L HA 0.449 4.793 4.340 0.006 0.000 0.276 136 L C 1.097 177.867 176.870 -0.168 0.000 1.014 136 L CA -1.138 53.533 54.840 -0.282 0.000 0.815 136 L CB 1.673 43.466 42.059 -0.443 0.000 1.268 136 L HN 0.036 nan 8.230 nan 0.000 0.428 137 S N -0.466 115.195 115.700 -0.065 0.000 2.606 137 S HA 0.014 4.488 4.470 0.006 0.000 0.257 137 S C 0.850 175.417 174.600 -0.054 0.000 1.327 137 S CA -0.070 58.103 58.200 -0.045 0.000 0.984 137 S CB 0.775 63.973 63.200 -0.004 0.000 0.941 137 S HN 0.761 nan 8.310 nan 0.000 0.576 138 D N 0.593 120.970 120.400 -0.039 0.000 2.149 138 D HA -0.220 4.424 4.640 0.006 0.000 0.194 138 D C 1.412 177.706 176.300 -0.011 0.000 1.001 138 D CA 1.676 55.658 54.000 -0.031 0.000 0.849 138 D CB -0.506 40.281 40.800 -0.021 0.000 0.939 138 D HN 0.662 nan 8.370 nan 0.000 0.449 139 E N 0.164 120.368 120.200 0.006 0.000 2.158 139 E HA -0.072 4.281 4.350 0.006 0.000 0.191 139 E C 2.270 178.896 176.600 0.044 0.000 0.982 139 E CA 0.455 56.870 56.400 0.025 0.000 0.823 139 E CB -0.211 29.509 29.700 0.032 0.000 0.766 139 E HN 0.554 nan 8.360 nan 0.000 0.468 140 Q N 0.750 120.576 119.800 0.044 0.000 2.119 140 Q HA -0.082 4.262 4.340 0.006 0.000 0.201 140 Q C 2.087 178.143 176.000 0.092 0.000 0.972 140 Q CA 1.052 56.905 55.803 0.083 0.000 0.847 140 Q CB 0.011 28.796 28.738 0.078 0.000 0.903 140 Q HN 0.146 nan 8.270 nan 0.000 0.433 141 K N 0.852 121.258 120.400 0.011 0.000 2.057 141 K HA -0.151 4.172 4.320 0.006 0.000 0.207 141 K C 1.935 178.570 176.600 0.057 0.000 1.049 141 K CA 1.122 57.405 56.287 -0.007 0.000 0.931 141 K CB -0.055 32.395 32.500 -0.084 0.000 0.714 141 K HN 0.071 nan 8.250 nan 0.000 0.440 142 K N 0.452 120.878 120.400 0.043 0.000 2.211 142 K HA -0.103 4.220 4.320 0.006 0.000 0.204 142 K C 1.467 178.109 176.600 0.070 0.000 1.047 142 K CA 1.079 57.395 56.287 0.048 0.000 0.935 142 K CB 0.019 32.540 32.500 0.034 0.000 0.728 142 K HN 0.163 nan 8.250 nan 0.000 0.452 143 N N -0.560 118.200 118.700 0.101 0.000 2.294 143 N HA 0.000 4.744 4.740 0.006 0.000 0.186 143 N C -0.225 175.358 175.510 0.121 0.000 1.107 143 N CA -0.057 53.053 53.050 0.101 0.000 0.884 143 N CB 0.360 38.909 38.487 0.104 0.000 1.030 143 N HN -0.003 nan 8.380 nan 0.000 0.482 144 F N 3.327 123.301 119.950 0.039 0.000 2.543 144 F HA 0.093 4.623 4.527 0.005 0.000 0.375 144 F C 0.237 176.054 175.800 0.028 0.000 1.075 144 F CA -0.495 57.533 58.000 0.046 0.000 1.225 144 F CB 0.416 39.441 39.000 0.041 0.000 1.099 144 F HN -0.137 nan 8.300 nan 0.000 0.561 145 K N 7.321 127.319 120.400 -0.670 0.000 2.259 145 K HA 0.576 4.899 4.320 0.006 0.000 0.252 145 K C -3.003 173.229 176.600 -0.615 0.000 0.936 145 K CA -2.300 53.735 56.287 -0.419 0.000 0.810 145 K CB 0.499 32.851 32.500 -0.247 0.000 1.143 145 K HN 0.221 nan 8.250 nan 0.000 0.427 146 P HA -0.104 nan 4.420 nan 0.000 0.265 146 P C -0.737 176.468 177.300 -0.157 0.000 1.187 146 P CA -0.059 63.005 63.100 -0.060 0.000 0.766 146 P CB 0.318 32.025 31.700 0.011 0.000 0.820 147 F N 2.703 122.489 119.950 -0.272 0.000 2.538 147 F HA 0.116 4.647 4.527 0.006 0.000 0.371 147 F C 0.464 176.160 175.800 -0.174 0.000 1.087 147 F CA 0.163 57.963 58.000 -0.334 0.000 1.250 147 F CB 0.445 39.189 39.000 -0.426 0.000 1.110 147 F HN 0.179 nan 8.300 nan 0.000 0.570 148 D N 6.484 126.408 120.400 -0.794 0.000 2.462 148 D HA 0.106 4.749 4.640 0.006 0.000 0.245 148 D C 0.686 176.490 176.300 -0.826 0.000 1.122 148 D CA -0.425 53.221 54.000 -0.591 0.000 0.864 148 D CB 1.023 41.648 40.800 -0.291 0.000 1.098 148 D HN 0.584 nan 8.370 nan 0.000 0.541 149 I N 4.358 124.521 120.570 -0.678 0.000 2.335 149 I HA -0.226 3.947 4.170 0.006 0.000 0.251 149 I C 1.795 177.914 176.117 0.002 0.000 1.129 149 I CA 1.691 62.836 61.300 -0.260 0.000 1.402 149 I CB 0.094 38.148 38.000 0.091 0.000 1.069 149 I HN 0.345 nan 8.210 nan 0.000 0.424 150 K N 0.448 120.823 120.400 -0.041 0.000 2.002 150 K HA -0.134 4.189 4.320 0.006 0.000 0.209 150 K C 2.202 178.807 176.600 0.008 0.000 1.048 150 K CA 1.619 57.910 56.287 0.007 0.000 0.930 150 K CB -0.521 31.973 32.500 -0.011 0.000 0.714 150 K HN 0.448 nan 8.250 nan 0.000 0.438 151 A N 1.522 124.323 122.820 -0.030 0.000 1.902 151 A HA -0.197 4.127 4.320 0.006 0.000 0.217 151 A C 1.945 179.568 177.584 0.064 0.000 1.181 151 A CA 1.164 53.199 52.037 -0.004 0.000 0.623 151 A CB -0.965 18.017 19.000 -0.030 0.000 0.818 151 A HN 0.635 nan 8.150 nan 0.000 0.443 152 W N 1.028 122.270 121.300 -0.097 0.000 2.355 152 W HA -0.160 4.503 4.660 0.005 0.000 0.309 152 W C 1.615 178.190 176.519 0.093 0.000 1.206 152 W CA 1.956 59.336 57.345 0.059 0.000 1.284 152 W CB -0.076 29.479 29.460 0.159 0.000 1.145 152 W HN 0.411 nan 8.180 nan 0.000 0.502 153 E N 0.279 120.561 120.200 0.137 0.000 2.150 153 E HA -0.120 4.234 4.350 0.006 0.000 0.193 153 E C 2.209 178.780 176.600 -0.049 0.000 0.985 153 E CA 1.313 57.733 56.400 0.034 0.000 0.814 153 E CB -0.639 29.138 29.700 0.128 0.000 0.752 153 E HN 0.342 nan 8.360 nan 0.000 0.466 154 A N 0.728 123.529 122.820 -0.033 0.000 1.903 154 A HA -0.043 4.280 4.320 0.006 0.000 0.213 154 A C 2.144 179.683 177.584 -0.074 0.000 1.185 154 A CA 2.091 54.102 52.037 -0.042 0.000 0.628 154 A CB -0.010 18.978 19.000 -0.020 0.000 0.830 154 A HN 0.353 nan 8.150 nan 0.000 0.446 155 T N -6.055 108.443 114.554 -0.092 0.000 3.151 155 T HA 0.222 4.576 4.350 0.006 0.000 0.257 155 T C 1.830 176.448 174.700 -0.137 0.000 0.872 155 T CA 1.111 63.155 62.100 -0.093 0.000 0.873 155 T CB -0.593 68.248 68.868 -0.044 0.000 1.272 155 T HN 0.349 nan 8.240 nan 0.000 0.543 156 G N 2.059 110.771 108.800 -0.147 0.000 2.414 156 G HA2 -0.127 3.837 3.960 0.006 0.000 0.215 156 G HA3 -0.127 3.837 3.960 0.006 0.000 0.215 156 G C 1.490 176.065 174.900 -0.542 0.000 1.188 156 G CA 1.106 46.129 45.100 -0.128 0.000 0.783 156 G HN 0.552 nan 8.290 nan 0.000 0.537 157 K N 0.649 120.357 120.400 -1.154 0.000 2.057 157 K HA 0.035 4.358 4.320 0.006 0.000 0.206 157 K C 2.811 179.072 176.600 -0.565 0.000 1.050 157 K CA 1.215 56.678 56.287 -1.374 0.000 0.935 157 K CB -0.353 31.277 32.500 -1.449 0.000 0.715 157 K HN 0.183 nan 8.250 nan 0.000 0.439 158 A N 1.396 123.988 122.820 -0.381 0.000 1.873 158 A HA -0.206 4.118 4.320 0.006 0.000 0.218 158 A C 2.390 179.880 177.584 -0.158 0.000 1.193 158 A CA 2.377 54.287 52.037 -0.212 0.000 0.629 158 A CB -1.057 17.852 19.000 -0.153 0.000 0.826 158 A HN 0.513 nan 8.150 nan 0.000 0.447 159 A N -0.442 122.294 122.820 -0.141 0.000 1.908 159 A HA 0.131 4.455 4.320 0.006 0.000 0.218 159 A C 2.523 180.071 177.584 -0.060 0.000 1.181 159 A CA 2.312 54.303 52.037 -0.078 0.000 0.627 159 A CB -1.069 17.903 19.000 -0.046 0.000 0.818 159 A HN 1.182 nan 8.150 nan 0.000 0.445 160 A N -0.259 122.509 122.820 -0.087 0.000 1.902 160 A HA -0.195 4.128 4.320 0.006 0.000 0.217 160 A C 1.891 179.453 177.584 -0.036 0.000 1.181 160 A CA 1.742 53.768 52.037 -0.019 0.000 0.623 160 A CB -0.572 18.453 19.000 0.043 0.000 0.818 160 A HN 0.628 nan 8.150 nan 0.000 0.443 161 E N -0.294 119.855 120.200 -0.084 0.000 2.204 161 E HA -0.162 4.191 4.350 0.006 0.000 0.195 161 E C 1.651 178.222 176.600 -0.048 0.000 0.990 161 E CA 1.220 57.580 56.400 -0.068 0.000 0.821 161 E CB -0.076 29.569 29.700 -0.091 0.000 0.750 161 E HN 0.598 nan 8.360 nan 0.000 0.477 162 K N -0.009 120.364 120.400 -0.045 0.000 2.459 162 K HA 0.149 4.473 4.320 0.006 0.000 0.193 162 K C 0.385 176.975 176.600 -0.017 0.000 1.030 162 K CA -0.030 56.239 56.287 -0.030 0.000 1.026 162 K CB 0.671 33.153 32.500 -0.030 0.000 0.809 162 K HN -0.020 nan 8.250 nan 0.000 0.504 163 A N 1.292 124.105 122.820 -0.012 0.000 2.269 163 A HA 0.283 4.606 4.320 0.006 0.000 0.319 163 A C -0.507 177.074 177.584 -0.005 0.000 1.110 163 A CA -0.602 51.435 52.037 -0.000 0.000 0.847 163 A CB 0.577 19.585 19.000 0.013 0.000 1.161 163 A HN 0.105 nan 8.150 nan 0.000 0.497 164 Q N -0.321 119.480 119.800 0.003 0.000 2.259 164 Q HA 0.328 4.672 4.340 0.006 0.000 0.249 164 Q C -0.699 175.295 176.000 -0.011 0.000 0.914 164 Q CA -0.300 55.502 55.803 -0.002 0.000 0.904 164 Q CB 1.619 30.364 28.738 0.012 0.000 1.213 164 Q HN 0.685 nan 8.270 nan 0.000 0.428 165 c N 5.127 123.701 118.600 -0.044 0.000 2.200 165 c HA 0.457 5.031 4.570 0.006 0.000 0.328 165 c C -0.603 173.472 174.090 -0.025 0.000 1.148 165 c CA -0.231 56.036 56.329 -0.103 0.000 1.624 165 c CB -1.473 40.892 42.510 -0.242 0.000 2.167 165 c HN 0.800 nan 8.230 nan 0.000 0.484 166 K N 6.743 127.185 120.400 0.071 0.000 2.551 166 K HA 0.591 4.914 4.320 0.006 0.000 0.269 166 K C -0.508 176.224 176.600 0.220 0.000 0.949 166 K CA -0.836 55.547 56.287 0.159 0.000 0.849 166 K CB 1.190 33.748 32.500 0.096 0.000 1.411 166 K HN 0.676 nan 8.250 nan 0.000 0.432 167 I N -0.795 119.912 120.570 0.228 0.000 3.156 167 I HA 0.292 4.466 4.170 0.006 0.000 0.306 167 I C 0.396 176.577 176.117 0.108 0.000 1.048 167 I CA -0.566 60.834 61.300 0.167 0.000 1.207 167 I CB 1.364 39.414 38.000 0.084 0.000 1.456 167 I HN 0.872 nan 8.210 nan 0.000 0.616 168 S N 0.000 115.752 115.700 0.086 0.000 2.498 168 S HA 0.000 4.473 4.470 0.006 0.000 0.327 168 S CA 0.000 58.239 58.200 0.065 0.000 1.107 168 S CB 0.000 63.238 63.200 0.063 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517