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 3l3s_1_H DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIXXXXX XXXEGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.878 176.870 0.014 0.000 1.165 9 L CA 0.000 54.851 54.840 0.018 0.000 0.813 9 L CB 0.000 42.069 42.059 0.017 0.000 0.961 10 L N 1.012 122.240 121.223 0.008 0.000 2.661 10 L HA 0.698 5.041 4.340 0.005 0.000 0.263 10 L C -0.832 176.040 176.870 0.003 0.000 0.956 10 L CA -0.147 54.693 54.840 0.001 0.000 0.918 10 L CB 1.769 43.831 42.059 0.005 0.000 1.280 10 L HN 0.167 nan 8.230 nan 0.000 0.416 11 G N 3.419 112.218 108.800 -0.002 0.000 2.504 11 G HA2 0.430 4.393 3.960 0.005 0.000 0.326 11 G HA3 0.430 4.393 3.960 0.005 0.000 0.326 11 G C -0.549 174.357 174.900 0.010 0.000 1.073 11 G CA -0.301 44.801 45.100 0.004 0.000 1.030 11 G HN 0.634 nan 8.290 nan 0.000 0.448 12 E N 1.722 121.929 120.200 0.012 0.000 2.115 12 E HA 0.458 4.811 4.350 0.005 0.000 0.282 12 E C -0.897 175.712 176.600 0.014 0.000 0.987 12 E CA -0.743 55.666 56.400 0.016 0.000 0.797 12 E CB 2.072 31.782 29.700 0.015 0.000 1.086 12 E HN 0.089 nan 8.360 nan 0.000 0.397 13 V N 4.397 124.323 119.914 0.020 0.000 2.495 13 V HA 0.267 4.390 4.120 0.005 0.000 0.298 13 V C -0.636 175.467 176.094 0.014 0.000 1.031 13 V CA -0.978 61.332 62.300 0.016 0.000 0.871 13 V CB 1.475 33.311 31.823 0.022 0.000 0.988 13 V HN 0.645 nan 8.190 nan 0.000 0.432 14 L N 4.727 125.953 121.223 0.006 0.000 2.298 14 L HA 0.776 5.119 4.340 0.005 0.000 0.284 14 L C -0.180 176.689 176.870 -0.002 0.000 1.013 14 L CA 0.617 55.458 54.840 0.001 0.000 0.824 14 L CB 1.587 43.644 42.059 -0.005 0.000 1.221 14 L HN 0.656 nan 8.230 nan 0.000 0.418 15 S N 3.754 119.451 115.700 -0.004 0.000 2.668 15 S HA 0.414 4.887 4.470 0.005 0.000 0.277 15 S C -0.526 174.064 174.600 -0.017 0.000 1.170 15 S CA -0.572 57.624 58.200 -0.007 0.000 0.994 15 S CB 1.285 64.486 63.200 0.000 0.000 1.051 15 S HN 0.719 nan 8.310 nan 0.000 0.484 16 E N 1.454 121.638 120.200 -0.026 0.000 2.513 16 E HA -0.245 4.108 4.350 0.005 0.000 0.257 16 E C 0.837 177.394 176.600 -0.073 0.000 1.098 16 E CA 0.673 57.051 56.400 -0.036 0.000 0.752 16 E CB -1.579 28.111 29.700 -0.017 0.000 1.324 16 E HN 1.325 nan 8.360 nan 0.000 0.403 17 G N -1.542 107.181 108.800 -0.129 0.000 2.179 17 G HA2 -0.341 3.622 3.960 0.005 0.000 0.260 17 G HA3 -0.341 3.622 3.960 0.005 0.000 0.260 17 G C 0.283 175.119 174.900 -0.106 0.000 0.977 17 G CA 0.179 45.120 45.100 -0.264 0.000 0.641 17 G HN 0.423 nan 8.290 nan 0.000 0.533 18 V N 1.404 121.297 119.914 -0.035 0.000 2.347 18 V HA 0.651 4.774 4.120 0.005 0.000 0.280 18 V C 0.220 176.320 176.094 0.011 0.000 1.021 18 V CA -0.755 61.550 62.300 0.007 0.000 0.847 18 V CB 1.558 33.390 31.823 0.014 0.000 0.990 18 V HN 0.394 nan 8.190 nan 0.000 0.444 19 L N 5.483 126.721 121.223 0.025 0.000 2.257 19 L HA 0.532 4.875 4.340 0.005 0.000 0.290 19 L C 0.448 177.342 176.870 0.039 0.000 1.044 19 L CA 0.659 55.515 54.840 0.028 0.000 0.810 19 L CB 1.448 43.525 42.059 0.030 0.000 1.193 19 L HN 0.692 nan 8.230 nan 0.000 0.425 20 T N 6.853 121.431 114.554 0.041 0.000 2.832 20 T HA 0.380 4.732 4.350 0.005 0.000 0.313 20 T C 0.175 174.911 174.700 0.060 0.000 1.035 20 T CA -0.247 61.888 62.100 0.059 0.000 0.950 20 T CB -0.138 68.768 68.868 0.063 0.000 0.984 20 T HN 0.394 nan 8.240 nan 0.000 0.486 21 L N 4.119 125.379 121.223 0.062 0.000 2.385 21 L HA 0.243 4.586 4.340 0.005 0.000 0.285 21 L C 0.595 177.486 176.870 0.035 0.000 1.125 21 L CA -0.383 54.481 54.840 0.041 0.000 0.890 21 L CB -0.289 41.791 42.059 0.034 0.000 1.251 21 L HN 0.514 nan 8.230 nan 0.000 0.445 22 T N 4.533 119.094 114.554 0.012 0.000 2.728 22 T HA 0.394 4.747 4.350 0.005 0.000 0.296 22 T C 0.351 174.985 174.700 -0.109 0.000 0.940 22 T CA -0.477 61.594 62.100 -0.048 0.000 1.013 22 T CB 0.722 69.572 68.868 -0.031 0.000 0.912 22 T HN 0.291 nan 8.240 nan 0.000 0.484 23 L N 3.127 124.210 121.223 -0.234 0.000 2.416 23 L HA 0.423 4.766 4.340 0.005 0.000 0.272 23 L C 1.350 178.152 176.870 -0.113 0.000 1.161 23 L CA -0.227 54.468 54.840 -0.243 0.000 0.845 23 L CB 0.304 42.085 42.059 -0.463 0.000 1.119 23 L HN 0.745 nan 8.230 nan 0.000 0.464 24 G N 1.149 109.966 108.800 0.029 0.000 2.543 24 G HA2 0.405 4.368 3.960 0.005 0.000 0.267 24 G HA3 0.405 4.368 3.960 0.005 0.000 0.267 24 G C -0.061 174.942 174.900 0.172 0.000 1.406 24 G CA -0.813 44.347 45.100 0.100 0.000 1.048 24 G HN 0.683 nan 8.290 nan 0.000 0.548 25 R N -1.783 118.752 120.500 0.059 0.000 3.267 25 R HA -0.098 4.244 4.340 0.005 0.000 0.254 25 R C 0.526 176.755 176.300 -0.118 0.000 0.993 25 R CA 0.431 56.528 56.100 -0.006 0.000 0.670 25 R CB -1.876 28.429 30.300 0.008 0.000 1.125 25 R HN 1.046 nan 8.270 nan 0.000 0.434 26 A N 1.227 123.953 122.820 -0.157 0.000 2.466 26 A HA 0.308 4.631 4.320 0.005 0.000 0.238 26 A C -0.434 177.010 177.584 -0.232 0.000 1.074 26 A CA -0.307 51.533 52.037 -0.329 0.000 0.774 26 A CB 0.153 19.062 19.000 -0.151 0.000 1.015 26 A HN 0.425 nan 8.150 nan 0.000 0.498 27 P HA 0.148 nan 4.420 nan 0.000 0.252 27 P C 0.992 178.022 177.300 -0.450 0.000 1.218 27 P CA 1.008 63.908 63.100 -0.334 0.000 0.807 27 P CB 0.405 32.010 31.700 -0.157 0.000 1.072 28 A N 0.159 122.776 122.820 -0.338 0.000 1.970 28 A HA -0.082 4.241 4.320 0.005 0.000 0.216 28 A C 0.632 178.117 177.584 -0.165 0.000 1.170 28 A CA 0.521 52.435 52.037 -0.206 0.000 0.645 28 A CB -1.234 17.707 19.000 -0.098 0.000 0.816 28 A HN 0.288 nan 8.150 nan 0.000 0.447 29 H N -1.853 117.175 119.070 -0.070 0.000 2.750 29 H HA -0.091 4.468 4.556 0.004 0.000 0.327 29 H C -2.487 172.793 175.328 -0.079 0.000 1.199 29 H CA 0.717 56.705 56.048 -0.101 0.000 1.149 29 H CB -2.314 27.338 29.762 -0.183 0.000 1.543 29 H HN 0.375 nan 8.280 nan 0.000 0.427 30 P HA 0.117 nan 4.420 nan 0.000 0.272 30 P C 0.746 178.084 177.300 0.063 0.000 1.223 30 P CA -0.348 62.782 63.100 0.049 0.000 0.784 30 P CB 0.872 32.603 31.700 0.052 0.000 0.923 31 L N 1.356 122.633 121.223 0.091 0.000 2.556 31 L HA 0.205 4.548 4.340 0.005 0.000 0.245 31 L C 0.818 177.807 176.870 0.199 0.000 1.174 31 L CA -0.324 54.589 54.840 0.121 0.000 1.117 31 L CB -0.451 41.660 42.059 0.087 0.000 1.409 31 L HN 0.426 nan 8.230 nan 0.000 0.411 32 S N -0.389 115.393 115.700 0.136 0.000 2.624 32 S HA 0.208 4.681 4.470 0.005 0.000 0.263 32 S C 1.077 175.740 174.600 0.106 0.000 1.287 32 S CA -0.697 57.584 58.200 0.134 0.000 0.990 32 S CB 1.534 64.802 63.200 0.112 0.000 0.950 32 S HN 0.499 nan 8.310 nan 0.000 0.561 33 R N 0.729 121.291 120.500 0.103 0.000 2.193 33 R HA 0.139 4.482 4.340 0.005 0.000 0.229 33 R C 0.914 177.255 176.300 0.069 0.000 1.110 33 R CA 1.145 57.279 56.100 0.056 0.000 0.988 33 R CB -1.434 28.909 30.300 0.072 0.000 0.871 33 R HN 0.810 nan 8.270 nan 0.000 0.458 37 A N 1.101 123.976 122.820 0.092 0.000 1.972 37 A HA 0.032 4.355 4.320 0.005 0.000 0.219 37 A C 2.254 179.892 177.584 0.090 0.000 1.169 37 A CA 2.198 54.290 52.037 0.091 0.000 0.635 37 A CB -0.531 18.498 19.000 0.049 0.000 0.810 37 A HN 0.465 nan 8.150 nan 0.000 0.446 38 A N -0.747 122.114 122.820 0.068 0.000 2.014 38 A HA 0.160 4.483 4.320 0.005 0.000 0.218 38 A C 2.041 179.660 177.584 0.059 0.000 1.163 38 A CA 1.160 53.229 52.037 0.054 0.000 0.652 38 A CB -0.382 18.640 19.000 0.037 0.000 0.808 38 A HN 0.450 nan 8.150 nan 0.000 0.449 39 L N -1.938 119.324 121.223 0.064 0.000 2.270 39 L HA -0.032 4.310 4.340 0.005 0.000 0.210 39 L C 2.550 179.461 176.870 0.068 0.000 1.104 39 L CA 0.775 55.642 54.840 0.046 0.000 0.804 39 L CB -0.373 41.698 42.059 0.020 0.000 0.937 39 L HN 0.437 nan 8.230 nan 0.000 0.450 40 H N 0.237 119.319 119.070 0.021 0.000 2.436 40 H HA -0.099 4.460 4.556 0.006 0.000 0.294 40 H C 1.518 176.858 175.328 0.020 0.000 1.048 40 H CA 1.399 57.460 56.048 0.021 0.000 1.353 40 H CB 0.246 30.019 29.762 0.020 0.000 1.414 40 H HN 0.279 nan 8.280 nan 0.000 0.536 41 D N 0.080 120.582 120.400 0.170 0.000 2.084 41 D HA -0.062 4.581 4.640 0.005 0.000 0.196 41 D C 2.214 178.564 176.300 0.082 0.000 0.985 41 D CA 1.507 55.564 54.000 0.094 0.000 0.826 41 D CB -0.337 40.496 40.800 0.055 0.000 0.978 41 D HN 0.371 nan 8.370 nan 0.000 0.456 42 A N -0.126 122.736 122.820 0.070 0.000 2.070 42 A HA -0.081 4.242 4.320 0.005 0.000 0.220 42 A C 2.087 179.704 177.584 0.054 0.000 1.159 42 A CA 0.907 52.975 52.037 0.051 0.000 0.656 42 A CB -0.515 18.508 19.000 0.039 0.000 0.800 42 A HN 0.249 nan 8.150 nan 0.000 0.453 43 L N -1.853 119.410 121.223 0.067 0.000 2.477 43 L HA 0.083 4.426 4.340 0.005 0.000 0.220 43 L C 2.652 179.571 176.870 0.083 0.000 1.106 43 L CA 0.204 55.077 54.840 0.056 0.000 0.851 43 L CB -0.091 41.971 42.059 0.006 0.000 0.994 43 L HN 0.303 nan 8.230 nan 0.000 0.462 44 R N -0.284 120.287 120.500 0.117 0.000 2.080 44 R HA 0.060 4.403 4.340 0.005 0.000 0.222 44 R C 0.649 176.992 176.300 0.071 0.000 1.107 44 R CA 0.440 56.605 56.100 0.108 0.000 0.980 44 R CB 0.142 30.508 30.300 0.110 0.000 0.879 44 R HN 0.260 nan 8.270 nan 0.000 0.439 45 R N 0.316 120.853 120.500 0.061 0.000 2.560 45 R HA 0.459 4.802 4.340 0.005 0.000 0.270 45 R C 0.066 176.396 176.300 0.049 0.000 1.074 45 R CA 0.285 56.413 56.100 0.045 0.000 1.140 45 R CB 1.038 31.358 30.300 0.033 0.000 1.073 45 R HN 0.227 nan 8.270 nan 0.000 0.527 49 D N 0.912 121.357 120.400 0.076 0.000 2.381 49 D HA 0.331 4.974 4.640 0.005 0.000 0.235 49 D C 0.473 176.859 176.300 0.143 0.000 1.068 49 D CA -0.490 53.571 54.000 0.101 0.000 0.832 49 D CB 1.387 42.228 40.800 0.069 0.000 1.101 49 D HN -0.025 nan 8.370 nan 0.000 0.515 50 D N 1.757 122.259 120.400 0.169 0.000 2.350 50 D HA -0.124 4.519 4.640 0.005 0.000 0.216 50 D C 1.275 177.663 176.300 0.146 0.000 0.968 50 D CA 0.691 54.781 54.000 0.149 0.000 0.894 50 D CB 0.342 41.198 40.800 0.093 0.000 0.909 50 D HN 0.635 nan 8.370 nan 0.000 0.520 51 H N -0.067 119.019 119.070 0.025 0.000 2.395 51 H HA 0.017 4.576 4.556 0.005 0.000 0.299 51 H C 0.675 175.904 175.328 -0.165 0.000 1.070 51 H CA 0.341 56.352 56.048 -0.062 0.000 1.356 51 H CB 0.626 30.358 29.762 -0.050 0.000 1.401 51 H HN -0.064 nan 8.280 nan 0.000 0.524 52 V N 1.796 121.759 119.914 0.083 0.000 2.488 52 V HA 0.006 4.129 4.120 0.005 0.000 0.277 52 V C 0.569 176.753 176.094 0.151 0.000 1.046 52 V CA 0.254 62.577 62.300 0.039 0.000 0.986 52 V CB 1.193 33.054 31.823 0.064 0.000 0.989 52 V HN 0.445 nan 8.190 nan 0.000 0.475 53 H N 2.352 121.443 119.070 0.036 0.000 2.393 53 H HA 0.329 4.888 4.556 0.004 0.000 0.301 53 H C 0.032 175.373 175.328 0.023 0.000 1.019 53 H CA 0.073 56.134 56.048 0.022 0.000 1.311 53 H CB 1.125 30.893 29.762 0.009 0.000 1.475 53 H HN 0.448 nan 8.280 nan 0.000 0.572 54 V N 2.735 122.742 119.914 0.156 0.000 2.715 54 V HA 0.207 4.329 4.120 0.005 0.000 0.310 54 V C -0.639 175.498 176.094 0.072 0.000 1.054 54 V CA -0.785 61.572 62.300 0.095 0.000 0.928 54 V CB 2.855 34.726 31.823 0.081 0.000 1.007 54 V HN 0.203 nan 8.190 nan 0.000 0.437 55 L N 4.106 125.369 121.223 0.066 0.000 2.313 55 L HA 0.589 4.932 4.340 0.005 0.000 0.283 55 L C -0.515 176.396 176.870 0.068 0.000 1.013 55 L CA -0.373 54.503 54.840 0.061 0.000 0.816 55 L CB 1.750 43.842 42.059 0.056 0.000 1.236 55 L HN 0.400 nan 8.230 nan 0.000 0.419 56 V N 5.315 125.271 119.914 0.071 0.000 2.350 56 V HA 0.386 4.509 4.120 0.005 0.000 0.285 56 V C 0.006 176.166 176.094 0.109 0.000 1.014 56 V CA -0.502 61.849 62.300 0.085 0.000 0.831 56 V CB 2.082 33.944 31.823 0.066 0.000 1.000 56 V HN 0.454 nan 8.190 nan 0.000 0.433 57 I N 5.349 126.005 120.570 0.142 0.000 2.297 57 I HA 0.368 4.541 4.170 0.005 0.000 0.291 57 I C -0.088 176.207 176.117 0.297 0.000 1.033 57 I CA 0.010 61.417 61.300 0.177 0.000 1.253 57 I CB 0.496 38.608 38.000 0.185 0.000 1.396 57 I HN 0.533 nan 8.210 nan 0.000 0.476 58 H N 4.903 124.028 119.070 0.092 0.000 2.466 58 H HA 0.737 5.296 4.556 0.004 0.000 0.338 58 H C -0.109 175.161 175.328 -0.097 0.000 1.091 58 H CA -1.476 54.630 56.048 0.096 0.000 1.207 58 H CB 1.759 31.552 29.762 0.051 0.000 1.466 58 H HN 0.579 nan 8.280 nan 0.000 0.493 59 G N 6.668 115.472 108.800 0.007 0.000 3.378 59 G HA2 0.252 4.215 3.960 0.005 0.000 0.332 59 G HA3 0.252 4.215 3.960 0.005 0.000 0.332 59 G C -2.915 171.827 174.900 -0.262 0.000 1.490 59 G CA -1.372 43.382 45.100 -0.577 0.000 1.068 59 G HN 0.434 nan 8.290 nan 0.000 0.492 60 P HA 0.409 nan 4.420 nan 0.000 0.269 60 P C 0.842 178.225 177.300 0.137 0.000 1.215 60 P CA 0.974 63.983 63.100 -0.153 0.000 0.780 60 P CB 1.603 33.131 31.700 -0.287 0.000 0.898 61 G N 2.252 111.121 108.800 0.116 0.000 2.582 61 G HA2 -0.212 3.750 3.960 0.005 0.000 0.222 61 G HA3 -0.212 3.750 3.960 0.005 0.000 0.222 61 G C 0.765 175.722 174.900 0.094 0.000 1.311 61 G CA 0.042 45.200 45.100 0.096 0.000 0.915 61 G HN 0.702 nan 8.290 nan 0.000 0.528 62 R N -0.566 119.967 120.500 0.054 0.000 2.280 62 R HA 0.255 4.598 4.340 0.005 0.000 0.207 62 R C 0.951 177.276 176.300 0.042 0.000 1.043 62 R CA 1.186 57.308 56.100 0.036 0.000 1.006 62 R CB -0.042 30.265 30.300 0.010 0.000 0.885 62 R HN 0.489 nan 8.270 nan 0.000 0.467 63 I N 0.874 121.486 120.570 0.071 0.000 2.466 63 I HA 0.172 4.344 4.170 0.005 0.000 0.289 63 I C -0.016 176.231 176.117 0.217 0.000 1.026 63 I CA -0.990 60.368 61.300 0.096 0.000 1.078 63 I CB 1.811 39.831 38.000 0.033 0.000 1.249 63 I HN -0.110 nan 8.210 nan 0.000 0.429 64 F N 5.938 125.930 119.950 0.070 0.000 2.074 64 F HA 0.151 4.681 4.527 0.005 0.000 0.290 64 F C 0.694 176.567 175.800 0.121 0.000 1.118 64 F CA 0.393 58.441 58.000 0.078 0.000 1.199 64 F CB 0.339 39.359 39.000 0.034 0.000 1.012 64 F HN 0.469 nan 8.300 nan 0.000 0.472 65 C N 0.252 119.559 119.300 0.012 0.000 2.989 65 C HA 0.638 5.100 4.460 0.005 0.000 0.397 65 C C 0.952 175.975 174.990 0.055 0.000 1.022 65 C CA -0.413 58.565 59.018 -0.067 0.000 1.232 65 C CB 0.298 27.874 27.740 -0.273 0.000 1.638 65 C HN 0.681 nan 8.230 nan 0.000 0.534 66 A N 3.063 125.904 122.820 0.034 0.000 2.119 66 A HA 0.537 4.860 4.320 0.005 0.000 0.216 66 A C 1.373 178.975 177.584 0.029 0.000 1.152 66 A CA 1.342 53.400 52.037 0.034 0.000 0.708 66 A CB -0.897 18.116 19.000 0.023 0.000 0.805 66 A HN 2.771 nan 8.150 nan 0.000 0.460 67 G N -0.032 108.771 108.800 0.006 0.000 3.379 67 G HA2 0.098 4.061 3.960 0.005 0.000 0.653 67 G HA3 0.098 4.061 3.960 0.005 0.000 0.653 67 G C -0.307 174.603 174.900 0.016 0.000 0.872 67 G CA -0.097 44.966 45.100 -0.062 0.000 0.754 67 G HN 1.423 nan 8.290 nan 0.000 0.467 68 H N -0.262 118.862 119.070 0.090 0.000 3.946 68 H HA -0.114 4.446 4.556 0.007 0.000 0.278 68 H C 0.344 175.729 175.328 0.096 0.000 0.686 68 H CA 1.045 57.161 56.048 0.114 0.000 0.799 68 H CB -0.102 29.767 29.762 0.179 0.000 1.299 68 H HN 0.867 nan 8.280 nan 0.000 0.310 69 D N 3.717 124.249 120.400 0.220 0.000 2.358 69 D HA 0.086 4.729 4.640 0.005 0.000 0.258 69 D C 0.522 176.905 176.300 0.139 0.000 1.223 69 D CA -0.369 53.716 54.000 0.141 0.000 0.886 69 D CB 0.445 41.315 40.800 0.117 0.000 1.120 69 D HN 0.350 nan 8.370 nan 0.000 0.482 70 L N 5.633 126.922 121.223 0.111 0.000 2.382 70 L HA 0.067 4.410 4.340 0.005 0.000 0.259 70 L C 0.679 177.589 176.870 0.067 0.000 1.291 70 L CA -0.018 54.881 54.840 0.098 0.000 1.176 70 L CB -0.612 41.496 42.059 0.082 0.000 1.373 70 L HN 0.177 nan 8.230 nan 0.000 0.426 71 K N 0.365 120.808 120.400 0.072 0.000 2.345 71 K HA 0.620 4.943 4.320 0.005 0.000 0.255 71 K C -0.866 175.742 176.600 0.014 0.000 0.934 71 K CA -0.944 55.357 56.287 0.023 0.000 0.801 71 K CB 2.501 34.998 32.500 -0.005 0.000 1.137 71 K HN -0.082 nan 8.250 nan 0.000 0.424 72 E N 3.643 123.830 120.200 -0.021 0.000 2.134 72 E HA 0.362 4.715 4.350 0.005 0.000 0.278 72 E C -0.982 175.559 176.600 -0.098 0.000 0.959 72 E CA -0.509 55.875 56.400 -0.026 0.000 0.783 72 E CB 0.855 30.553 29.700 -0.002 0.000 1.095 72 E HN 0.605 nan 8.360 nan 0.000 0.399 83 G N -0.064 108.758 108.800 0.037 0.000 2.428 83 G HA2 -0.244 3.718 3.960 0.005 0.000 0.199 83 G HA3 -0.244 3.718 3.960 0.005 0.000 0.199 83 G C 1.370 176.321 174.900 0.085 0.000 1.005 83 G CA 0.959 46.097 45.100 0.062 0.000 0.671 83 G HN 0.711 nan 8.290 nan 0.000 0.485 84 R N 1.433 121.968 120.500 0.059 0.000 2.122 84 R HA 0.172 4.515 4.340 0.005 0.000 0.236 84 R C 1.779 178.101 176.300 0.038 0.000 1.129 84 R CA 2.083 58.211 56.100 0.047 0.000 0.925 84 R CB -0.570 29.753 30.300 0.038 0.000 0.850 84 R HN 0.929 nan 8.270 nan 0.000 0.431 85 A N -0.310 122.539 122.820 0.048 0.000 2.475 85 A HA 0.332 4.654 4.320 0.005 0.000 0.293 85 A C -0.104 177.559 177.584 0.131 0.000 1.252 85 A CA 0.163 52.230 52.037 0.050 0.000 0.920 85 A CB -0.398 18.627 19.000 0.041 0.000 1.125 85 A HN 0.731 nan 8.150 nan 0.000 0.528 86 F N 1.123 121.017 119.950 -0.093 0.000 1.809 86 F HA -0.216 4.309 4.527 -0.003 0.000 0.521 86 F C 1.078 176.739 175.800 -0.232 0.000 1.235 86 F CA 1.125 59.045 58.000 -0.133 0.000 1.536 86 F CB -0.866 38.064 39.000 -0.118 0.000 2.334 86 F HN 0.228 nan 8.300 nan 0.000 0.189 87 V N 1.314 121.013 119.914 -0.359 0.000 2.392 87 V HA -0.248 3.875 4.120 0.005 0.000 0.249 87 V C 2.095 177.820 176.094 -0.616 0.000 1.059 87 V CA 2.896 64.824 62.300 -0.621 0.000 1.051 87 V CB -0.891 30.824 31.823 -0.181 0.000 0.658 87 V HN 0.689 nan 8.190 nan 0.000 0.455 88 T N -1.165 113.233 114.554 -0.259 0.000 2.951 88 T HA -0.162 4.190 4.350 0.005 0.000 0.268 88 T C 1.578 176.175 174.700 -0.171 0.000 1.073 88 T CA 1.557 63.587 62.100 -0.117 0.000 1.134 88 T CB -0.200 68.648 68.868 -0.034 0.000 0.884 88 T HN 0.592 nan 8.240 nan 0.000 0.479 89 D N 0.191 120.422 120.400 -0.282 0.000 2.183 89 D HA 0.040 4.683 4.640 0.005 0.000 0.205 89 D C 1.899 177.989 176.300 -0.350 0.000 0.962 89 D CA 0.148 53.999 54.000 -0.249 0.000 0.849 89 D CB -0.093 40.589 40.800 -0.197 0.000 0.978 89 D HN 0.103 nan 8.370 nan 0.000 0.488 90 L N -0.255 120.560 121.223 -0.680 0.000 1.994 90 L HA -0.065 4.277 4.340 0.005 0.000 0.208 90 L C 1.608 178.256 176.870 -0.370 0.000 1.071 90 L CA 1.677 56.089 54.840 -0.713 0.000 0.745 90 L CB -0.723 40.591 42.059 -1.242 0.000 0.892 90 L HN 0.034 nan 8.230 nan 0.000 0.431 91 F N 0.106 119.925 119.950 -0.218 0.000 2.206 91 F HA -0.074 4.457 4.527 0.007 0.000 0.298 91 F C 2.579 178.360 175.800 -0.032 0.000 1.090 91 F CA 1.173 59.119 58.000 -0.091 0.000 1.323 91 F CB -1.097 37.857 39.000 -0.076 0.000 1.028 91 F HN 0.200 nan 8.300 nan 0.000 0.492 92 E N 0.051 120.312 120.200 0.103 0.000 2.110 92 E HA -0.142 4.211 4.350 0.005 0.000 0.193 92 E C 2.368 179.008 176.600 0.066 0.000 0.988 92 E CA 1.087 57.528 56.400 0.069 0.000 0.804 92 E CB -0.188 29.527 29.700 0.025 0.000 0.745 92 E HN 0.296 nan 8.360 nan 0.000 0.458 93 A N 0.126 122.972 122.820 0.043 0.000 1.897 93 A HA -0.172 4.151 4.320 0.005 0.000 0.215 93 A C 2.356 180.014 177.584 0.124 0.000 1.181 93 A CA 1.142 53.227 52.037 0.081 0.000 0.620 93 A CB -0.962 18.061 19.000 0.038 0.000 0.821 93 A HN 0.513 nan 8.150 nan 0.000 0.443 94 C N -0.546 118.829 119.300 0.126 0.000 2.429 94 C HA -0.066 4.396 4.460 0.005 0.000 0.277 94 C C 3.080 178.133 174.990 0.104 0.000 1.262 94 C CA 1.734 60.846 59.018 0.157 0.000 1.733 94 C CB -1.231 26.694 27.740 0.309 0.000 2.010 94 C HN 0.541 nan 8.230 nan 0.000 0.483 95 S N 0.449 116.213 115.700 0.107 0.000 2.399 95 S HA -0.046 4.427 4.470 0.005 0.000 0.231 95 S C 2.117 176.732 174.600 0.025 0.000 1.022 95 S CA 1.293 59.529 58.200 0.059 0.000 0.983 95 S CB -0.415 62.824 63.200 0.065 0.000 0.803 95 S HN 0.824 nan 8.310 nan 0.000 0.480 96 A N 1.170 124.025 122.820 0.058 0.000 1.898 96 A HA 0.128 4.451 4.320 0.005 0.000 0.216 96 A C 1.201 178.766 177.584 -0.031 0.000 1.181 96 A CA 0.573 52.654 52.037 0.073 0.000 0.620 96 A CB -0.614 18.500 19.000 0.189 0.000 0.819 96 A HN 0.430 nan 8.150 nan 0.000 0.442 100 D N 0.195 120.515 120.400 -0.135 0.000 2.269 100 D HA -0.019 4.624 4.640 0.005 0.000 0.208 100 D C 1.912 178.182 176.300 -0.050 0.000 0.963 100 D CA 1.335 55.298 54.000 -0.062 0.000 0.864 100 D CB 0.478 41.231 40.800 -0.078 0.000 0.936 100 D HN 0.277 nan 8.370 nan 0.000 0.505 101 L N 0.775 121.945 121.223 -0.087 0.000 2.068 101 L HA 0.074 4.417 4.340 0.005 0.000 0.204 101 L C 2.109 178.967 176.870 -0.020 0.000 1.076 101 L CA 1.485 56.296 54.840 -0.048 0.000 0.753 101 L CB -0.663 41.363 42.059 -0.055 0.000 0.910 101 L HN -0.096 nan 8.230 nan 0.000 0.439 102 A N -1.675 121.113 122.820 -0.054 0.000 1.969 102 A HA -0.185 4.137 4.320 0.005 0.000 0.218 102 A C 2.052 179.693 177.584 0.096 0.000 1.169 102 A CA 1.589 53.614 52.037 -0.021 0.000 0.635 102 A CB -0.965 17.984 19.000 -0.084 0.000 0.810 102 A HN 0.721 nan 8.150 nan 0.000 0.445 103 H N -2.493 116.567 119.070 -0.016 0.000 2.548 103 H HA 0.075 4.633 4.556 0.005 0.000 0.265 103 H C 0.612 175.936 175.328 -0.006 0.000 0.969 103 H CA -0.354 55.687 56.048 -0.012 0.000 1.155 103 H CB 0.118 29.877 29.762 -0.006 0.000 1.394 103 H HN 0.464 nan 8.280 nan 0.000 0.570 104 C N 3.169 122.535 119.300 0.111 0.000 2.590 104 C HA -0.019 4.444 4.460 0.005 0.000 0.411 104 C C -0.664 174.356 174.990 0.050 0.000 1.420 104 C CA -1.361 57.697 59.018 0.067 0.000 1.643 104 C CB 0.445 28.212 27.740 0.045 0.000 2.528 104 C HN 0.369 nan 8.230 nan 0.000 0.606 105 P HA -0.064 nan 4.420 nan 0.000 0.220 105 P C -0.167 177.147 177.300 0.023 0.000 1.148 105 P CA 1.348 64.464 63.100 0.026 0.000 0.803 105 P CB 0.061 31.776 31.700 0.026 0.000 0.782 106 K N 0.068 120.489 120.400 0.033 0.000 2.144 106 K HA 0.303 4.626 4.320 0.005 0.000 0.270 106 K C -2.468 174.154 176.600 0.036 0.000 1.005 106 K CA -2.241 54.069 56.287 0.037 0.000 0.932 106 K CB -0.073 32.460 32.500 0.056 0.000 1.021 106 K HN -0.117 nan 8.250 nan 0.000 0.462 107 P HA -0.020 nan 4.420 nan 0.000 0.267 107 P C -0.866 176.462 177.300 0.047 0.000 1.205 107 P CA 0.051 63.173 63.100 0.037 0.000 0.765 107 P CB 0.504 32.227 31.700 0.038 0.000 0.828 108 T N 1.626 116.206 114.554 0.042 0.000 2.786 108 T HA 0.710 5.063 4.350 0.005 0.000 0.283 108 T C -0.251 174.480 174.700 0.052 0.000 0.992 108 T CA -0.684 61.445 62.100 0.049 0.000 0.954 108 T CB 0.213 69.104 68.868 0.039 0.000 0.934 108 T HN 0.103 nan 8.240 nan 0.000 0.440 109 I N 2.384 122.999 120.570 0.075 0.000 2.474 109 I HA 0.661 4.833 4.170 0.005 0.000 0.294 109 I C 0.219 176.397 176.117 0.101 0.000 1.005 109 I CA -1.408 59.947 61.300 0.092 0.000 1.113 109 I CB 1.941 40.034 38.000 0.156 0.000 1.289 109 I HN 0.841 nan 8.210 nan 0.000 0.436 110 A N 6.280 129.141 122.820 0.068 0.000 2.292 110 A HA 0.690 5.012 4.320 0.005 0.000 0.319 110 A C -0.957 176.668 177.584 0.068 0.000 1.206 110 A CA -0.439 51.648 52.037 0.084 0.000 0.835 110 A CB 1.006 19.998 19.000 -0.013 0.000 1.164 110 A HN 0.586 nan 8.150 nan 0.000 0.505 111 L N 4.374 125.686 121.223 0.148 0.000 2.276 111 L HA 0.610 4.953 4.340 0.005 0.000 0.286 111 L C -0.886 176.089 176.870 0.175 0.000 1.024 111 L CA -0.150 54.755 54.840 0.107 0.000 0.826 111 L CB 1.100 43.123 42.059 -0.060 0.000 1.211 111 L HN 0.381 nan 8.230 nan 0.000 0.422 112 V N 5.466 125.399 119.914 0.032 0.000 2.495 112 V HA 0.493 4.616 4.120 0.005 0.000 0.298 112 V C 0.302 176.450 176.094 0.090 0.000 1.031 112 V CA -0.379 61.913 62.300 -0.013 0.000 0.871 112 V CB 1.467 33.116 31.823 -0.290 0.000 0.988 112 V HN 0.819 nan 8.190 nan 0.000 0.432 113 E N 2.669 122.960 120.200 0.152 0.000 2.810 113 E HA 0.550 4.903 4.350 0.005 0.000 0.214 113 E C 0.421 177.066 176.600 0.075 0.000 0.980 113 E CA 0.091 56.559 56.400 0.114 0.000 1.159 113 E CB 1.369 31.161 29.700 0.153 0.000 1.047 113 E HN 0.766 nan 8.360 nan 0.000 0.484 114 G N 1.039 109.866 108.800 0.044 0.000 2.694 114 G HA2 0.362 4.325 3.960 0.005 0.000 0.246 114 G HA3 0.362 4.325 3.960 0.005 0.000 0.246 114 G C -1.597 173.240 174.900 -0.105 0.000 1.205 114 G CA -0.921 44.178 45.100 -0.002 0.000 0.891 114 G HN 0.146 nan 8.290 nan 0.000 0.515 115 I N 1.417 121.946 120.570 -0.069 0.000 2.371 115 I HA 0.601 4.774 4.170 0.005 0.000 0.290 115 I C 0.269 176.381 176.117 -0.010 0.000 1.028 115 I CA -0.659 60.562 61.300 -0.132 0.000 1.345 115 I CB 1.152 39.099 38.000 -0.088 0.000 1.407 115 I HN 0.561 nan 8.210 nan 0.000 0.501 116 A N 5.922 128.689 122.820 -0.088 0.000 2.277 116 A HA 0.552 4.875 4.320 0.005 0.000 0.318 116 A C -0.221 177.435 177.584 0.120 0.000 1.339 116 A CA -0.396 51.728 52.037 0.146 0.000 0.875 116 A CB 0.811 19.911 19.000 0.168 0.000 1.158 116 A HN 0.694 nan 8.150 nan 0.000 0.514 117 T N 1.655 116.276 114.554 0.112 0.000 2.908 117 T HA 0.668 5.020 4.350 0.005 0.000 0.290 117 T C 0.747 175.480 174.700 0.055 0.000 1.034 117 T CA 1.059 63.203 62.100 0.072 0.000 1.010 117 T CB 1.067 69.956 68.868 0.035 0.000 1.068 117 T HN 2.510 nan 8.240 nan 0.000 0.481 118 A N 2.986 125.825 122.820 0.032 0.000 5.308 118 A HA -0.166 4.157 4.320 0.005 0.000 0.321 118 A C 1.968 179.534 177.584 -0.030 0.000 1.849 118 A CA 1.861 53.897 52.037 -0.002 0.000 0.713 118 A CB -2.170 16.832 19.000 0.003 0.000 1.360 118 A HN 2.171 nan 8.150 nan 0.000 0.384 119 A N -0.776 121.969 122.820 -0.125 0.000 2.216 119 A HA 0.350 4.672 4.320 0.005 0.000 0.214 119 A C 2.436 179.972 177.584 -0.080 0.000 1.160 119 A CA 2.006 53.918 52.037 -0.208 0.000 0.725 119 A CB -1.289 17.314 19.000 -0.660 0.000 0.784 119 A HN 2.242 nan 8.150 nan 0.000 0.472 120 G N -0.541 108.260 108.800 0.002 0.000 2.430 120 G HA2 0.018 3.981 3.960 0.005 0.000 0.216 120 G HA3 0.018 3.981 3.960 0.005 0.000 0.216 120 G C 1.332 176.385 174.900 0.254 0.000 1.146 120 G CA 0.906 46.080 45.100 0.123 0.000 0.793 120 G HN 0.475 nan 8.290 nan 0.000 0.537 121 L N 0.262 121.589 121.223 0.172 0.000 2.313 121 L HA 0.158 4.501 4.340 0.005 0.000 0.214 121 L C 2.609 179.544 176.870 0.108 0.000 1.119 121 L CA 1.708 56.653 54.840 0.175 0.000 0.809 121 L CB -0.235 41.921 42.059 0.161 0.000 0.933 121 L HN 0.367 nan 8.230 nan 0.000 0.449 122 Q N -0.611 119.230 119.800 0.069 0.000 2.083 122 Q HA -0.114 4.229 4.340 0.005 0.000 0.198 122 Q C 1.208 177.238 176.000 0.050 0.000 0.969 122 Q CA 0.687 56.509 55.803 0.032 0.000 0.838 122 Q CB -0.090 28.647 28.738 -0.003 0.000 0.900 122 Q HN 0.434 nan 8.270 nan 0.000 0.436 126 A N -0.456 122.358 122.820 -0.010 0.000 2.167 126 A HA 0.324 4.647 4.320 0.005 0.000 0.214 126 A C 1.013 178.590 177.584 -0.011 0.000 1.151 126 A CA 1.002 53.028 52.037 -0.017 0.000 0.735 126 A CB -0.873 18.116 19.000 -0.018 0.000 0.802 126 A HN 0.696 nan 8.150 nan 0.000 0.467 127 C N 0.519 119.817 119.300 -0.003 0.000 2.604 127 C HA 0.194 4.657 4.460 0.005 0.000 0.396 127 C C 1.439 176.415 174.990 -0.024 0.000 1.282 127 C CA -0.551 58.467 59.018 0.001 0.000 2.292 127 C CB 0.357 28.107 27.740 0.015 0.000 2.633 127 C HN 0.598 nan 8.230 nan 0.000 0.620 128 D N 0.454 120.846 120.400 -0.013 0.000 2.117 128 D HA -0.003 4.640 4.640 0.005 0.000 0.197 128 D C 0.408 176.676 176.300 -0.054 0.000 0.987 128 D CA 1.458 55.444 54.000 -0.024 0.000 0.829 128 D CB 0.177 40.975 40.800 -0.003 0.000 0.961 128 D HN 0.447 nan 8.370 nan 0.000 0.460 129 L N -0.896 120.291 121.223 -0.060 0.000 2.327 129 L HA 0.689 5.032 4.340 0.005 0.000 0.258 129 L C -0.857 175.885 176.870 -0.213 0.000 1.024 129 L CA -1.008 53.743 54.840 -0.148 0.000 0.825 129 L CB 2.412 44.436 42.059 -0.059 0.000 1.386 129 L HN -0.195 nan 8.230 nan 0.000 0.417 130 A N 0.939 123.483 122.820 -0.461 0.000 2.513 130 A HA 0.753 5.076 4.320 0.005 0.000 0.296 130 A C -2.106 175.065 177.584 -0.688 0.000 1.052 130 A CA -0.342 51.452 52.037 -0.405 0.000 0.714 130 A CB 1.143 19.977 19.000 -0.276 0.000 1.279 130 A HN 0.500 nan 8.150 nan 0.000 0.397 131 Y N 0.426 120.698 120.300 -0.047 0.000 2.462 131 Y HA 0.779 5.332 4.550 0.005 0.000 0.346 131 Y C 0.465 176.348 175.900 -0.029 0.000 0.976 131 Y CA -0.065 58.008 58.100 -0.044 0.000 1.044 131 Y CB 2.540 40.977 38.460 -0.040 0.000 1.230 131 Y HN 1.104 nan 8.280 nan 0.000 0.455 132 A N 0.957 123.858 122.820 0.136 0.000 2.556 132 A HA 0.778 5.100 4.320 0.005 0.000 0.294 132 A C -0.780 176.859 177.584 0.092 0.000 1.091 132 A CA -0.738 51.369 52.037 0.117 0.000 0.704 132 A CB 1.084 20.201 19.000 0.195 0.000 1.300 132 A HN 0.731 nan 8.150 nan 0.000 0.406 133 S N 0.907 116.653 115.700 0.077 0.000 2.632 133 S HA 0.563 5.035 4.470 0.005 0.000 0.271 133 S C -1.821 172.817 174.600 0.065 0.000 1.260 133 S CA -0.944 57.289 58.200 0.056 0.000 1.010 133 S CB 0.924 64.154 63.200 0.049 0.000 0.965 133 S HN 0.523 nan 8.310 nan 0.000 0.534 134 P HA 0.033 nan 4.420 nan 0.000 0.236 134 P C 0.731 178.063 177.300 0.053 0.000 1.172 134 P CA 0.815 63.952 63.100 0.062 0.000 0.759 134 P CB -0.267 31.461 31.700 0.047 0.000 0.843 135 A N -0.520 122.321 122.820 0.035 0.000 2.275 135 A HA 0.463 4.786 4.320 0.005 0.000 0.212 135 A C 1.279 178.849 177.584 -0.023 0.000 1.201 135 A CA 0.015 52.060 52.037 0.013 0.000 0.843 135 A CB -0.428 18.580 19.000 0.013 0.000 0.873 135 A HN 0.242 nan 8.150 nan 0.000 0.492 136 A N 0.631 123.433 122.820 -0.030 0.000 2.409 136 A HA 0.589 4.911 4.320 0.005 0.000 0.262 136 A C 0.373 177.750 177.584 -0.344 0.000 1.113 136 A CA -0.190 51.731 52.037 -0.193 0.000 0.790 136 A CB 0.101 19.011 19.000 -0.151 0.000 1.046 136 A HN 0.531 nan 8.150 nan 0.000 0.496 137 R N 0.691 120.855 120.500 -0.560 0.000 2.711 137 R HA 0.670 5.013 4.340 0.005 0.000 0.284 137 R C -1.699 174.110 176.300 -0.818 0.000 0.968 137 R CA -0.352 55.475 56.100 -0.455 0.000 0.924 137 R CB 1.715 31.905 30.300 -0.182 0.000 1.162 137 R HN 0.636 nan 8.270 nan 0.000 0.465 138 F N 0.570 120.576 119.950 0.093 0.000 2.529 138 F HA 0.567 5.097 4.527 0.004 0.000 0.320 138 F C -0.219 175.648 175.800 0.112 0.000 1.118 138 F CA -0.810 57.251 58.000 0.102 0.000 0.915 138 F CB 1.970 41.048 39.000 0.130 0.000 1.161 138 F HN 0.378 nan 8.300 nan 0.000 0.445 139 C N 4.314 123.736 119.300 0.203 0.000 3.170 139 C HA 0.749 5.211 4.460 0.005 0.000 0.319 139 C C -1.476 173.561 174.990 0.077 0.000 1.260 139 C CA -0.848 58.244 59.018 0.123 0.000 1.374 139 C CB 1.420 29.181 27.740 0.034 0.000 1.739 139 C HN 0.848 nan 8.230 nan 0.000 0.479 140 L N 5.466 126.708 121.223 0.033 0.000 2.470 140 L HA 0.361 4.704 4.340 0.005 0.000 0.253 140 L C -1.676 175.151 176.870 -0.072 0.000 1.163 140 L CA -0.921 53.899 54.840 -0.032 0.000 0.932 140 L CB 1.761 43.777 42.059 -0.072 0.000 1.213 140 L HN 0.606 nan 8.230 nan 0.000 0.485 141 P HA 0.043 nan 4.420 nan 0.000 0.255 141 P C 1.345 178.614 177.300 -0.052 0.000 1.301 141 P CA 0.134 63.203 63.100 -0.051 0.000 0.817 141 P CB 0.596 32.280 31.700 -0.027 0.000 1.259 142 G N 1.898 110.649 108.800 -0.082 0.000 2.513 142 G HA2 -0.315 3.648 3.960 0.005 0.000 0.219 142 G HA3 -0.315 3.648 3.960 0.005 0.000 0.219 142 G C 1.592 176.486 174.900 -0.010 0.000 1.160 142 G CA 1.600 46.671 45.100 -0.049 0.000 0.767 142 G HN 0.300 nan 8.290 nan 0.000 0.571 143 V N -1.552 118.339 119.914 -0.038 0.000 2.469 143 V HA -0.221 3.902 4.120 0.005 0.000 0.251 143 V C 2.445 178.549 176.094 0.016 0.000 1.064 143 V CA 2.419 64.732 62.300 0.020 0.000 1.066 143 V CB -0.793 31.039 31.823 0.015 0.000 0.667 143 V HN 0.482 nan 8.190 nan 0.000 0.461 144 Q N 0.908 120.705 119.800 -0.005 0.000 2.079 144 Q HA -0.076 4.267 4.340 0.005 0.000 0.200 144 Q C 1.713 177.720 176.000 0.012 0.000 0.974 144 Q CA 1.580 57.382 55.803 -0.002 0.000 0.840 144 Q CB -0.279 28.450 28.738 -0.014 0.000 0.898 144 Q HN 0.690 nan 8.270 nan 0.000 0.430 145 N N -0.324 118.387 118.700 0.019 0.000 2.434 145 N HA 0.030 4.773 4.740 0.005 0.000 0.196 145 N C 0.434 175.970 175.510 0.043 0.000 1.183 145 N CA 0.864 53.934 53.050 0.032 0.000 0.849 145 N CB 0.977 39.488 38.487 0.040 0.000 0.992 145 N HN 0.391 nan 8.380 nan 0.000 0.460 146 G N -0.103 108.723 108.800 0.044 0.000 2.160 146 G HA2 -0.220 3.743 3.960 0.005 0.000 0.251 146 G HA3 -0.220 3.743 3.960 0.005 0.000 0.251 146 G C 0.468 175.412 174.900 0.073 0.000 1.008 146 G CA 0.402 45.534 45.100 0.054 0.000 0.724 146 G HN 0.625 nan 8.290 nan 0.000 0.514 147 G N -1.503 107.351 108.800 0.090 0.000 3.291 147 G HA2 0.881 4.844 3.960 0.005 0.000 0.173 147 G HA3 0.881 4.844 3.960 0.005 0.000 0.173 147 G C -0.699 174.337 174.900 0.227 0.000 1.099 147 G CA -0.231 44.945 45.100 0.126 0.000 0.794 147 G HN 0.954 nan 8.290 nan 0.000 0.651 151 T N 1.096 115.641 114.554 -0.015 0.000 2.812 151 T HA 0.034 4.387 4.350 0.005 0.000 0.264 151 T C -0.992 173.706 174.700 -0.003 0.000 1.042 151 T CA 1.237 63.327 62.100 -0.017 0.000 1.140 151 T CB -1.564 67.284 68.868 -0.033 0.000 0.870 151 T HN 0.240 nan 8.240 nan 0.000 0.445 152 P HA 0.212 nan 4.420 nan 0.000 0.221 152 P C 1.624 178.924 177.300 -0.001 0.000 1.150 152 P CA 1.095 64.188 63.100 -0.012 0.000 0.800 152 P CB -0.336 31.348 31.700 -0.027 0.000 0.787 153 A N -0.738 122.088 122.820 0.011 0.000 2.121 153 A HA -0.097 4.226 4.320 0.005 0.000 0.218 153 A C 2.138 179.738 177.584 0.027 0.000 1.154 153 A CA 1.195 53.247 52.037 0.025 0.000 0.679 153 A CB -1.489 17.552 19.000 0.068 0.000 0.795 153 A HN 0.018 nan 8.150 nan 0.000 0.458 154 V N -0.312 119.614 119.914 0.021 0.000 2.270 154 V HA -0.209 3.914 4.120 0.005 0.000 0.245 154 V C 3.031 179.123 176.094 -0.003 0.000 1.043 154 V CA 1.944 64.251 62.300 0.011 0.000 1.014 154 V CB -1.182 30.645 31.823 0.006 0.000 0.645 154 V HN 0.570 nan 8.190 nan 0.000 0.447 155 A N -0.349 122.465 122.820 -0.010 0.000 1.930 155 A HA -0.112 4.211 4.320 0.005 0.000 0.217 155 A C 2.342 179.912 177.584 -0.023 0.000 1.175 155 A CA 1.763 53.788 52.037 -0.020 0.000 0.627 155 A CB -0.575 18.414 19.000 -0.019 0.000 0.815 155 A HN 0.333 nan 8.150 nan 0.000 0.443 156 V N 1.025 120.930 119.914 -0.016 0.000 2.427 156 V HA -0.219 3.904 4.120 0.005 0.000 0.248 156 V C 2.938 179.015 176.094 -0.030 0.000 1.051 156 V CA 2.231 64.517 62.300 -0.023 0.000 1.048 156 V CB -0.845 30.975 31.823 -0.005 0.000 0.666 156 V HN 0.806 nan 8.190 nan 0.000 0.456 157 S N 0.450 116.142 115.700 -0.014 0.000 2.423 157 S HA -0.156 4.317 4.470 0.005 0.000 0.231 157 S C 1.889 176.473 174.600 -0.026 0.000 1.014 157 S CA 0.738 58.931 58.200 -0.013 0.000 0.965 157 S CB -0.318 62.886 63.200 0.006 0.000 0.785 157 S HN 0.484 nan 8.310 nan 0.000 0.495 158 R N 0.532 121.015 120.500 -0.029 0.000 2.297 158 R HA 0.335 4.678 4.340 0.005 0.000 0.197 158 R C 1.648 177.916 176.300 -0.053 0.000 0.943 158 R CA 0.369 56.449 56.100 -0.033 0.000 1.038 158 R CB -0.826 29.460 30.300 -0.024 0.000 0.957 158 R HN 0.476 nan 8.270 nan 0.000 0.484 159 V N 0.974 120.847 119.914 -0.068 0.000 3.085 159 V HA 0.198 4.320 4.120 0.005 0.000 0.245 159 V C 1.173 177.190 176.094 -0.129 0.000 1.114 159 V CA 0.588 62.828 62.300 -0.100 0.000 1.108 159 V CB 0.096 31.854 31.823 -0.108 0.000 0.798 159 V HN 0.130 nan 8.190 nan 0.000 0.471 160 I N -2.481 118.017 120.570 -0.119 0.000 3.108 160 I HA 0.871 5.044 4.170 0.005 0.000 0.312 160 I C 0.495 176.546 176.117 -0.110 0.000 1.095 160 I CA -0.934 60.274 61.300 -0.153 0.000 1.000 160 I CB 1.481 39.362 38.000 -0.198 0.000 1.229 160 I HN 0.048 nan 8.210 nan 0.000 0.454 161 G N 1.229 109.953 108.800 -0.127 0.000 2.594 161 G HA2 0.159 4.122 3.960 0.005 0.000 0.243 161 G HA3 0.159 4.122 3.960 0.005 0.000 0.243 161 G C 0.549 175.422 174.900 -0.045 0.000 1.229 161 G CA -0.219 44.831 45.100 -0.083 0.000 0.843 161 G HN 0.938 nan 8.290 nan 0.000 0.578 162 R N 0.280 120.766 120.500 -0.023 0.000 2.136 162 R HA -0.182 4.161 4.340 0.005 0.000 0.242 162 R C 2.607 178.920 176.300 0.021 0.000 1.131 162 R CA 2.242 58.343 56.100 0.002 0.000 0.937 162 R CB -0.410 29.892 30.300 0.004 0.000 0.863 162 R HN 0.615 nan 8.270 nan 0.000 0.435 163 R N -0.310 120.203 120.500 0.022 0.000 2.105 163 R HA -0.088 4.255 4.340 0.005 0.000 0.239 163 R C 2.298 178.647 176.300 0.081 0.000 1.135 163 R CA 1.351 57.480 56.100 0.049 0.000 0.967 163 R CB -0.542 29.785 30.300 0.045 0.000 0.861 163 R HN 0.419 nan 8.270 nan 0.000 0.442 164 A N 0.897 123.756 122.820 0.065 0.000 1.902 164 A HA -0.122 4.200 4.320 0.005 0.000 0.217 164 A C 2.383 180.052 177.584 0.142 0.000 1.181 164 A CA 1.717 53.839 52.037 0.142 0.000 0.623 164 A CB -0.442 18.534 19.000 -0.040 0.000 0.818 164 A HN 0.154 nan 8.150 nan 0.000 0.443 165 V N -1.124 118.830 119.914 0.067 0.000 2.379 165 V HA -0.157 3.966 4.120 0.005 0.000 0.245 165 V C 2.512 178.640 176.094 0.057 0.000 1.044 165 V CA 2.184 64.515 62.300 0.051 0.000 1.036 165 V CB -1.780 30.063 31.823 0.035 0.000 0.664 165 V HN 0.499 nan 8.190 nan 0.000 0.453 166 T N -0.367 114.231 114.554 0.073 0.000 2.652 166 T HA -0.182 4.171 4.350 0.005 0.000 0.267 166 T C 1.051 175.801 174.700 0.083 0.000 1.039 166 T CA 1.476 63.632 62.100 0.092 0.000 1.153 166 T CB -0.129 68.790 68.868 0.087 0.000 0.863 166 T HN 0.668 nan 8.240 nan 0.000 0.428 170 L N 1.138 122.305 121.223 -0.094 0.000 2.044 170 L HA -0.077 4.266 4.340 0.005 0.000 0.205 170 L C 2.934 179.803 176.870 -0.002 0.000 1.075 170 L CA 2.227 57.082 54.840 0.025 0.000 0.747 170 L CB -0.621 41.498 42.059 0.099 0.000 0.903 170 L HN 0.714 nan 8.230 nan 0.000 0.435 171 T N -3.502 111.046 114.554 -0.011 0.000 2.942 171 T HA 0.059 4.412 4.350 0.005 0.000 0.265 171 T C 1.542 176.205 174.700 -0.062 0.000 1.062 171 T CA 0.678 62.761 62.100 -0.029 0.000 1.139 171 T CB -0.078 68.769 68.868 -0.035 0.000 0.883 171 T HN 0.469 nan 8.240 nan 0.000 0.468 172 G N 1.657 110.413 108.800 -0.073 0.000 2.160 172 G HA2 -0.005 3.958 3.960 0.005 0.000 0.251 172 G HA3 -0.005 3.958 3.960 0.005 0.000 0.251 172 G C 0.217 175.055 174.900 -0.103 0.000 1.008 172 G CA 0.065 45.115 45.100 -0.084 0.000 0.724 172 G HN 1.180 nan 8.290 nan 0.000 0.514 173 A N 0.053 122.781 122.820 -0.153 0.000 2.351 173 A HA 0.787 5.110 4.320 0.005 0.000 0.257 173 A C 0.906 178.257 177.584 -0.387 0.000 1.087 173 A CA 0.878 52.707 52.037 -0.348 0.000 0.798 173 A CB 0.425 19.054 19.000 -0.618 0.000 1.033 173 A HN 1.753 nan 8.150 nan 0.000 0.488 174 T N -0.265 114.048 114.554 -0.401 0.000 2.799 174 T HA 0.644 4.997 4.350 0.005 0.000 0.286 174 T C -0.679 173.768 174.700 -0.421 0.000 0.973 174 T CA -0.212 61.742 62.100 -0.244 0.000 1.035 174 T CB 0.324 69.108 68.868 -0.140 0.000 0.932 174 T HN 0.399 nan 8.240 nan 0.000 0.469 175 Y N 1.117 121.347 120.300 -0.117 0.000 2.549 175 Y HA 0.499 5.051 4.550 0.004 0.000 0.339 175 Y C 0.548 176.515 175.900 0.112 0.000 1.053 175 Y CA -1.198 56.826 58.100 -0.126 0.000 1.105 175 Y CB 1.366 39.585 38.460 -0.401 0.000 1.258 175 Y HN 0.821 nan 8.280 nan 0.000 0.478 176 D N -0.028 120.563 120.400 0.318 0.000 2.423 176 D HA 0.367 5.010 4.640 0.005 0.000 0.255 176 D C 0.821 177.394 176.300 0.455 0.000 1.174 176 D CA -0.336 53.843 54.000 0.298 0.000 1.008 176 D CB 0.790 41.702 40.800 0.185 0.000 1.101 176 D HN 0.582 nan 8.370 nan 0.000 0.516 177 A N 0.003 123.046 122.820 0.370 0.000 1.972 177 A HA -0.180 4.143 4.320 0.005 0.000 0.219 177 A C 1.623 179.339 177.584 0.220 0.000 1.169 177 A CA 1.456 53.721 52.037 0.381 0.000 0.635 177 A CB -0.683 18.475 19.000 0.264 0.000 0.810 177 A HN 0.590 nan 8.150 nan 0.000 0.446 178 D N -1.394 119.125 120.400 0.197 0.000 2.117 178 D HA -0.173 4.470 4.640 0.005 0.000 0.197 178 D C 1.604 177.986 176.300 0.137 0.000 0.987 178 D CA 1.271 55.352 54.000 0.136 0.000 0.829 178 D CB -0.386 40.492 40.800 0.129 0.000 0.961 178 D HN 0.775 nan 8.370 nan 0.000 0.460 179 W N 1.942 123.270 121.300 0.046 0.000 2.381 179 W HA -0.078 4.584 4.660 0.004 0.000 0.301 179 W C 2.384 178.848 176.519 -0.091 0.000 1.205 179 W CA 2.074 59.425 57.345 0.010 0.000 1.285 179 W CB -0.165 29.355 29.460 0.101 0.000 1.133 179 W HN -0.054 nan 8.180 nan 0.000 0.521 180 A N 0.150 123.042 122.820 0.120 0.000 1.933 180 A HA -0.200 4.123 4.320 0.005 0.000 0.218 180 A C 1.907 179.286 177.584 -0.343 0.000 1.175 180 A CA 1.795 53.688 52.037 -0.240 0.000 0.628 180 A CB -1.072 17.634 19.000 -0.490 0.000 0.814 180 A HN 0.431 nan 8.150 nan 0.000 0.444 181 L N -0.566 120.534 121.223 -0.206 0.000 2.109 181 L HA 0.101 4.444 4.340 0.005 0.000 0.207 181 L C 2.485 179.217 176.870 -0.230 0.000 1.086 181 L CA 1.993 56.722 54.840 -0.186 0.000 0.760 181 L CB -0.585 41.419 42.059 -0.091 0.000 0.910 181 L HN 0.285 nan 8.230 nan 0.000 0.437 182 A N -1.089 121.568 122.820 -0.271 0.000 2.168 182 A HA 0.250 4.573 4.320 0.005 0.000 0.215 182 A C 2.171 179.486 177.584 -0.448 0.000 1.152 182 A CA 1.140 52.993 52.037 -0.307 0.000 0.716 182 A CB -0.652 18.184 19.000 -0.274 0.000 0.794 182 A HN 0.520 nan 8.150 nan 0.000 0.465 183 A N -2.387 120.067 122.820 -0.610 0.000 2.167 183 A HA 0.464 4.787 4.320 0.005 0.000 0.208 183 A C 1.665 178.990 177.584 -0.432 0.000 1.198 183 A CA 1.117 52.752 52.037 -0.669 0.000 0.863 183 A CB -0.208 18.086 19.000 -1.176 0.000 0.904 183 A HN 1.736 nan 8.150 nan 0.000 0.484 184 G N -1.099 107.480 108.800 -0.368 0.000 2.131 184 G HA2 -0.194 3.769 3.960 0.005 0.000 0.223 184 G HA3 -0.194 3.769 3.960 0.005 0.000 0.223 184 G C 0.669 175.395 174.900 -0.289 0.000 0.990 184 G CA 0.447 45.380 45.100 -0.277 0.000 0.671 184 G HN 0.682 nan 8.290 nan 0.000 0.521 185 L N 0.724 121.728 121.223 -0.365 0.000 2.217 185 L HA 0.446 4.789 4.340 0.005 0.000 0.211 185 L C 1.434 178.067 176.870 -0.396 0.000 1.107 185 L CA 1.974 56.584 54.840 -0.384 0.000 0.783 185 L CB -0.077 41.687 42.059 -0.491 0.000 0.919 185 L HN 0.628 nan 8.230 nan 0.000 0.442 186 I N -5.910 114.428 120.570 -0.386 0.000 2.934 186 I HA 0.373 4.545 4.170 0.005 0.000 0.306 186 I C 0.499 176.436 176.117 -0.300 0.000 1.110 186 I CA -0.795 60.296 61.300 -0.348 0.000 1.019 186 I CB 1.448 39.268 38.000 -0.300 0.000 1.227 186 I HN -0.208 nan 8.210 nan 0.000 0.434 187 N N 1.751 120.227 118.700 -0.374 0.000 2.251 187 N HA 0.127 4.870 4.740 0.005 0.000 0.181 187 N C 0.122 175.565 175.510 -0.111 0.000 1.019 187 N CA 0.855 53.739 53.050 -0.278 0.000 0.862 187 N CB 0.284 38.534 38.487 -0.396 0.000 0.992 187 N HN 0.543 nan 8.380 nan 0.000 0.429 188 R N -0.120 120.349 120.500 -0.052 0.000 2.680 188 R HA 0.473 4.815 4.340 0.005 0.000 0.269 188 R C -1.288 175.060 176.300 0.080 0.000 1.026 188 R CA -0.554 55.595 56.100 0.081 0.000 0.889 188 R CB 2.164 32.581 30.300 0.195 0.000 1.241 188 R HN -0.073 nan 8.270 nan 0.000 0.463 189 I N 3.468 124.056 120.570 0.030 0.000 2.336 189 I HA 0.375 4.547 4.170 0.005 0.000 0.292 189 I C -0.672 175.436 176.117 -0.015 0.000 0.991 189 I CA -0.553 60.763 61.300 0.028 0.000 1.227 189 I CB 1.183 39.203 38.000 0.032 0.000 1.366 189 I HN 0.258 nan 8.210 nan 0.000 0.466 190 L N 7.734 128.940 121.223 -0.029 0.000 2.401 190 L HA 0.548 4.890 4.340 0.005 0.000 0.266 190 L C -2.456 174.398 176.870 -0.026 0.000 0.991 190 L CA -1.709 53.085 54.840 -0.076 0.000 0.818 190 L CB 2.128 44.073 42.059 -0.191 0.000 1.321 190 L HN 0.299 nan 8.230 nan 0.000 0.413 191 P HA -0.011 nan 4.420 nan 0.000 0.267 191 P C 0.400 177.704 177.300 0.007 0.000 1.200 191 P CA -0.125 62.976 63.100 0.002 0.000 0.772 191 P CB 0.624 32.326 31.700 0.003 0.000 0.855 192 E N 2.119 122.330 120.200 0.018 0.000 2.187 192 E HA -0.287 4.066 4.350 0.005 0.000 0.199 192 E C 1.589 178.205 176.600 0.026 0.000 1.004 192 E CA 2.066 58.483 56.400 0.027 0.000 0.813 192 E CB -0.148 29.570 29.700 0.031 0.000 0.736 192 E HN 0.494 nan 8.360 nan 0.000 0.468 193 A N 0.639 123.471 122.820 0.020 0.000 1.843 193 A HA 0.124 4.447 4.320 0.005 0.000 0.213 193 A C 2.245 179.839 177.584 0.016 0.000 1.202 193 A CA 1.395 53.443 52.037 0.019 0.000 0.607 193 A CB -0.431 18.579 19.000 0.016 0.000 0.847 193 A HN 0.253 nan 8.150 nan 0.000 0.445 194 A N -0.940 121.887 122.820 0.012 0.000 2.235 194 A HA 0.279 4.602 4.320 0.005 0.000 0.208 194 A C 1.850 179.443 177.584 0.015 0.000 1.172 194 A CA 0.931 52.977 52.037 0.015 0.000 0.786 194 A CB -0.512 18.499 19.000 0.018 0.000 0.804 194 A HN 0.515 nan 8.150 nan 0.000 0.479 195 L N -0.173 121.050 121.223 0.000 0.000 1.994 195 L HA -0.059 4.283 4.340 0.005 0.000 0.208 195 L C 2.632 179.500 176.870 -0.003 0.000 1.071 195 L CA 2.299 57.131 54.840 -0.013 0.000 0.745 195 L CB -0.742 41.317 42.059 0.001 0.000 0.892 195 L HN 0.317 nan 8.230 nan 0.000 0.431 196 A N -1.252 121.564 122.820 -0.007 0.000 1.933 196 A HA -0.227 4.096 4.320 0.005 0.000 0.218 196 A C 2.352 179.925 177.584 -0.018 0.000 1.175 196 A CA 2.373 54.393 52.037 -0.029 0.000 0.628 196 A CB -1.346 17.645 19.000 -0.015 0.000 0.814 196 A HN 0.648 nan 8.150 nan 0.000 0.444 197 T N -3.371 111.184 114.554 0.001 0.000 2.857 197 T HA -0.172 4.181 4.350 0.005 0.000 0.266 197 T C 1.824 176.515 174.700 -0.015 0.000 1.048 197 T CA 1.673 63.770 62.100 -0.006 0.000 1.139 197 T CB -0.605 68.264 68.868 0.001 0.000 0.874 197 T HN 0.649 nan 8.240 nan 0.000 0.455 198 H N 0.652 119.656 119.070 -0.110 0.000 2.353 198 H HA 0.056 4.614 4.556 0.004 0.000 0.300 198 H C 2.071 177.264 175.328 -0.225 0.000 1.090 198 H CA 1.744 57.687 56.048 -0.175 0.000 1.327 198 H CB -0.285 29.346 29.762 -0.219 0.000 1.383 198 H HN 0.216 nan 8.280 nan 0.000 0.508 199 V N 0.341 120.239 119.914 -0.027 0.000 2.453 199 V HA -0.174 3.949 4.120 0.005 0.000 0.247 199 V C 2.584 178.645 176.094 -0.055 0.000 1.048 199 V CA 1.402 63.668 62.300 -0.056 0.000 1.049 199 V CB -0.846 30.971 31.823 -0.010 0.000 0.672 199 V HN 0.659 nan 8.190 nan 0.000 0.457 200 A N -0.398 122.391 122.820 -0.053 0.000 1.929 200 A HA -0.186 4.137 4.320 0.005 0.000 0.216 200 A C 2.012 179.560 177.584 -0.060 0.000 1.176 200 A CA 1.710 53.722 52.037 -0.043 0.000 0.628 200 A CB -0.421 18.560 19.000 -0.031 0.000 0.816 200 A HN 0.505 nan 8.150 nan 0.000 0.444 201 D N -0.423 119.917 120.400 -0.099 0.000 2.149 201 D HA -0.056 4.587 4.640 0.005 0.000 0.201 201 D C 1.928 178.142 176.300 -0.143 0.000 0.972 201 D CA 0.772 54.698 54.000 -0.123 0.000 0.835 201 D CB -0.190 40.512 40.800 -0.163 0.000 0.966 201 D HN 0.395 nan 8.370 nan 0.000 0.476 202 L N 0.732 121.839 121.223 -0.194 0.000 2.027 202 L HA -0.126 4.217 4.340 0.005 0.000 0.206 202 L C 2.299 179.132 176.870 -0.063 0.000 1.074 202 L CA 1.397 56.139 54.840 -0.163 0.000 0.745 202 L CB -0.169 41.765 42.059 -0.208 0.000 0.898 202 L HN -0.065 nan 8.230 nan 0.000 0.433 203 A N -0.587 122.212 122.820 -0.035 0.000 1.933 203 A HA -0.112 4.211 4.320 0.005 0.000 0.218 203 A C 2.264 179.851 177.584 0.005 0.000 1.175 203 A CA 1.528 53.568 52.037 0.006 0.000 0.628 203 A CB -1.314 17.697 19.000 0.017 0.000 0.814 203 A HN 0.525 nan 8.150 nan 0.000 0.444 204 G N -0.572 108.219 108.800 -0.016 0.000 2.402 204 G HA2 0.058 4.020 3.960 0.005 0.000 0.216 204 G HA3 0.058 4.020 3.960 0.005 0.000 0.216 204 G C 1.726 176.622 174.900 -0.007 0.000 1.162 204 G CA 1.243 46.337 45.100 -0.009 0.000 0.777 204 G HN 0.761 nan 8.290 nan 0.000 0.539 205 A N 0.464 123.267 122.820 -0.029 0.000 1.933 205 A HA 0.125 4.447 4.320 0.005 0.000 0.218 205 A C 2.409 179.983 177.584 -0.016 0.000 1.175 205 A CA 1.134 53.152 52.037 -0.031 0.000 0.628 205 A CB -0.327 18.641 19.000 -0.054 0.000 0.814 205 A HN 0.360 nan 8.150 nan 0.000 0.444 206 L N -1.053 120.167 121.223 -0.006 0.000 2.109 206 L HA -0.116 4.227 4.340 0.005 0.000 0.207 206 L C 3.029 179.911 176.870 0.020 0.000 1.086 206 L CA 0.921 55.763 54.840 0.002 0.000 0.760 206 L CB -0.482 41.586 42.059 0.015 0.000 0.910 206 L HN 0.416 nan 8.230 nan 0.000 0.437 207 A N 0.016 122.878 122.820 0.069 0.000 2.015 207 A HA -0.061 4.262 4.320 0.005 0.000 0.219 207 A C 2.370 180.064 177.584 0.183 0.000 1.163 207 A CA 1.452 53.605 52.037 0.192 0.000 0.646 207 A CB -0.484 18.625 19.000 0.182 0.000 0.806 207 A HN 0.380 nan 8.150 nan 0.000 0.448 208 A N -0.724 122.138 122.820 0.071 0.000 2.206 208 A HA 0.127 4.450 4.320 0.005 0.000 0.211 208 A C 1.304 178.882 177.584 -0.009 0.000 1.158 208 A CA -0.072 51.987 52.037 0.036 0.000 0.761 208 A CB -0.116 18.892 19.000 0.012 0.000 0.801 208 A HN 0.363 nan 8.150 nan 0.000 0.473 209 R N 0.094 120.572 120.500 -0.037 0.000 2.583 209 R HA 0.118 4.461 4.340 0.005 0.000 0.268 209 R C -0.395 175.842 176.300 -0.106 0.000 1.101 209 R CA -0.670 55.389 56.100 -0.069 0.000 1.180 209 R CB -0.183 30.073 30.300 -0.073 0.000 1.128 209 R HN 0.290 nan 8.270 nan 0.000 0.568 210 N N 1.930 120.567 118.700 -0.105 0.000 2.416 210 N HA -0.067 4.676 4.740 0.005 0.000 0.271 210 N C 0.822 176.248 175.510 -0.139 0.000 1.245 210 N CA 0.315 53.297 53.050 -0.113 0.000 0.940 210 N CB 0.653 39.080 38.487 -0.100 0.000 1.175 210 N HN 0.255 nan 8.380 nan 0.000 0.483 211 Q N 2.991 122.684 119.800 -0.178 0.000 2.084 211 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 211 Q C 1.647 177.576 176.000 -0.119 0.000 0.978 211 Q CA 1.714 57.398 55.803 -0.198 0.000 0.844 211 Q CB -0.622 27.919 28.738 -0.327 0.000 0.898 211 Q HN 0.778 nan 8.270 nan 0.000 0.426 212 A N 1.497 124.268 122.820 -0.082 0.000 1.883 212 A HA -0.144 4.178 4.320 0.005 0.000 0.217 212 A C -0.427 177.148 177.584 -0.014 0.000 1.186 212 A CA 1.527 53.545 52.037 -0.032 0.000 0.624 212 A CB -1.469 17.527 19.000 -0.007 0.000 0.822 212 A HN 0.300 nan 8.150 nan 0.000 0.444 213 P HA -0.019 nan 4.420 nan 0.000 0.231 213 P C 1.548 178.708 177.300 -0.232 0.000 1.168 213 P CA 0.150 63.149 63.100 -0.168 0.000 0.779 213 P CB 0.053 31.549 31.700 -0.340 0.000 0.844 214 L N -0.176 120.956 121.223 -0.151 0.000 2.109 214 L HA -0.043 4.299 4.340 0.005 0.000 0.207 214 L C 1.950 178.786 176.870 -0.057 0.000 1.086 214 L CA 1.911 56.682 54.840 -0.114 0.000 0.760 214 L CB -0.372 41.623 42.059 -0.108 0.000 0.910 214 L HN -0.031 nan 8.230 nan 0.000 0.437 215 R N -0.894 119.584 120.500 -0.036 0.000 2.127 215 R HA -0.030 4.312 4.340 0.005 0.000 0.217 215 R C 2.248 178.562 176.300 0.023 0.000 1.074 215 R CA 0.628 56.725 56.100 -0.006 0.000 0.991 215 R CB -0.034 30.263 30.300 -0.005 0.000 0.895 215 R HN 0.327 nan 8.270 nan 0.000 0.450 216 R N -0.120 120.414 120.500 0.057 0.000 2.115 216 R HA -0.024 4.319 4.340 0.005 0.000 0.226 216 R C 2.259 178.646 176.300 0.144 0.000 1.100 216 R CA 1.256 57.423 56.100 0.112 0.000 0.980 216 R CB -0.237 30.177 30.300 0.190 0.000 0.875 216 R HN 0.284 nan 8.270 nan 0.000 0.445 217 G N 0.596 109.488 108.800 0.153 0.000 2.448 217 G HA2 -0.169 3.794 3.960 0.005 0.000 0.218 217 G HA3 -0.169 3.794 3.960 0.005 0.000 0.218 217 G C 1.383 176.318 174.900 0.059 0.000 1.135 217 G CA 0.064 45.259 45.100 0.159 0.000 0.784 217 G HN 0.121 nan 8.290 nan 0.000 0.543 218 L N 0.612 121.847 121.223 0.019 0.000 2.072 218 L HA -0.017 4.326 4.340 0.005 0.000 0.205 218 L C 3.118 179.969 176.870 -0.033 0.000 1.079 218 L CA 1.678 56.511 54.840 -0.010 0.000 0.752 218 L CB -0.239 41.816 42.059 -0.006 0.000 0.906 218 L HN 0.536 nan 8.230 nan 0.000 0.436 219 E N -1.495 118.692 120.200 -0.021 0.000 2.208 219 E HA -0.153 4.200 4.350 0.005 0.000 0.193 219 E C 1.657 178.213 176.600 -0.075 0.000 0.988 219 E CA 1.468 57.838 56.400 -0.050 0.000 0.828 219 E CB -0.332 29.346 29.700 -0.036 0.000 0.763 219 E HN 0.293 nan 8.360 nan 0.000 0.478 220 T N 1.384 115.916 114.554 -0.036 0.000 2.904 220 T HA -0.081 4.272 4.350 0.005 0.000 0.267 220 T C 1.711 176.307 174.700 -0.173 0.000 1.059 220 T CA 0.938 63.024 62.100 -0.023 0.000 1.137 220 T CB -0.160 68.750 68.868 0.070 0.000 0.879 220 T HN 0.092 nan 8.240 nan 0.000 0.467 221 L N 1.916 123.002 121.223 -0.228 0.000 2.056 221 L HA 0.021 4.364 4.340 0.005 0.000 0.207 221 L C 1.907 178.482 176.870 -0.491 0.000 1.078 221 L CA 1.637 56.184 54.840 -0.487 0.000 0.749 221 L CB -0.656 41.282 42.059 -0.202 0.000 0.901 221 L HN 0.060 nan 8.230 nan 0.000 0.433 222 N N -0.168 118.384 118.700 -0.247 0.000 2.244 222 N HA -0.128 4.615 4.740 0.005 0.000 0.183 222 N C 1.934 177.340 175.510 -0.174 0.000 1.016 222 N CA 1.203 54.156 53.050 -0.163 0.000 0.866 222 N CB -0.210 38.225 38.487 -0.088 0.000 0.980 222 N HN 0.413 nan 8.380 nan 0.000 0.430 223 R N -0.054 120.332 120.500 -0.191 0.000 2.062 223 R HA -0.053 4.289 4.340 0.005 0.000 0.226 223 R C 1.986 178.249 176.300 -0.062 0.000 1.125 223 R CA 1.169 57.194 56.100 -0.126 0.000 0.966 223 R CB -0.368 29.877 30.300 -0.092 0.000 0.861 223 R HN 0.499 nan 8.270 nan 0.000 0.433 224 H N -0.157 118.879 119.070 -0.056 0.000 2.524 224 H HA 0.043 4.602 4.556 0.005 0.000 0.282 224 H C 1.615 176.903 175.328 -0.066 0.000 1.016 224 H CA 0.807 56.814 56.048 -0.067 0.000 1.270 224 H CB -0.395 29.312 29.762 -0.092 0.000 1.394 224 H HN 0.116 nan 8.280 nan 0.000 0.568 225 L N 0.283 121.505 121.223 -0.002 0.000 2.376 225 L HA -0.011 4.331 4.340 0.005 0.000 0.219 225 L C 1.190 178.073 176.870 0.022 0.000 1.133 225 L CA 1.130 55.989 54.840 0.032 0.000 0.816 225 L CB -0.064 41.959 42.059 -0.060 0.000 0.933 225 L HN 0.423 nan 8.230 nan 0.000 0.449 226 E N -0.390 119.816 120.200 0.011 0.000 2.451 226 E HA 0.245 4.598 4.350 0.005 0.000 0.194 226 E C -0.251 176.358 176.600 0.016 0.000 1.027 226 E CA -0.057 56.350 56.400 0.012 0.000 0.914 226 E CB 0.578 30.283 29.700 0.009 0.000 1.054 226 E HN 0.365 nan 8.360 nan 0.000 0.461 227 L N 0.918 122.157 121.223 0.026 0.000 2.371 227 L HA 0.495 4.838 4.340 0.005 0.000 0.262 227 L C -2.458 174.415 176.870 0.005 0.000 1.006 227 L CA -2.405 52.446 54.840 0.018 0.000 0.818 227 L CB 1.906 43.980 42.059 0.026 0.000 1.354 227 L HN -0.194 nan 8.230 nan 0.000 0.415 228 P HA 0.089 nan 4.420 nan 0.000 0.274 228 P C 0.766 178.047 177.300 -0.032 0.000 1.237 228 P CA -0.525 62.569 63.100 -0.011 0.000 0.793 228 P CB 0.801 32.501 31.700 -0.001 0.000 0.977 229 L N 1.549 122.749 121.223 -0.039 0.000 2.021 229 L HA -0.248 4.094 4.340 0.005 0.000 0.215 229 L C 1.943 178.812 176.870 -0.001 0.000 1.074 229 L CA 2.249 57.049 54.840 -0.067 0.000 0.760 229 L CB -0.519 41.530 42.059 -0.016 0.000 0.889 229 L HN 0.584 nan 8.230 nan 0.000 0.433 230 E N -0.710 119.519 120.200 0.049 0.000 2.077 230 E HA -0.266 4.087 4.350 0.005 0.000 0.193 230 E C 2.093 178.734 176.600 0.069 0.000 0.989 230 E CA 1.338 57.790 56.400 0.085 0.000 0.800 230 E CB 0.063 29.792 29.700 0.049 0.000 0.746 230 E HN 0.601 nan 8.360 nan 0.000 0.452 231 Q N -0.668 119.147 119.800 0.025 0.000 2.331 231 Q HA 0.041 4.383 4.340 0.005 0.000 0.203 231 Q C 1.983 177.983 176.000 -0.001 0.000 0.944 231 Q CA 0.680 56.493 55.803 0.017 0.000 0.892 231 Q CB 0.241 28.985 28.738 0.010 0.000 0.983 231 Q HN 0.275 nan 8.270 nan 0.000 0.482 232 A N 0.055 122.838 122.820 -0.061 0.000 1.930 232 A HA -0.162 4.161 4.320 0.005 0.000 0.217 232 A C 1.392 178.856 177.584 -0.200 0.000 1.175 232 A CA 1.038 52.974 52.037 -0.169 0.000 0.627 232 A CB -0.469 18.309 19.000 -0.370 0.000 0.815 232 A HN 0.324 nan 8.150 nan 0.000 0.443 233 Y N -0.361 119.883 120.300 -0.093 0.000 2.457 233 Y HA 0.144 4.697 4.550 0.005 0.000 0.292 233 Y C 2.723 178.591 175.900 -0.052 0.000 1.125 233 Y CA 0.134 58.184 58.100 -0.082 0.000 1.254 233 Y CB -0.418 37.996 38.460 -0.076 0.000 1.012 233 Y HN 0.331 nan 8.280 nan 0.000 0.555 234 A N -0.538 122.348 122.820 0.109 0.000 1.929 234 A HA -0.095 4.228 4.320 0.005 0.000 0.216 234 A C 2.227 179.833 177.584 0.037 0.000 1.176 234 A CA 1.160 53.232 52.037 0.057 0.000 0.628 234 A CB -0.726 18.296 19.000 0.038 0.000 0.816 234 A HN 0.477 nan 8.150 nan 0.000 0.444 235 L N -1.213 120.030 121.223 0.034 0.000 2.127 235 L HA 0.029 4.371 4.340 0.005 0.000 0.203 235 L C 2.805 179.694 176.870 0.031 0.000 1.080 235 L CA 1.092 55.948 54.840 0.028 0.000 0.768 235 L CB -0.307 41.773 42.059 0.034 0.000 0.924 235 L HN 0.389 nan 8.230 nan 0.000 0.444 236 A N -0.718 122.127 122.820 0.043 0.000 1.929 236 A HA -0.157 4.166 4.320 0.005 0.000 0.216 236 A C 2.160 179.766 177.584 0.038 0.000 1.176 236 A CA 1.982 54.050 52.037 0.051 0.000 0.628 236 A CB -0.842 18.177 19.000 0.031 0.000 0.816 236 A HN 0.436 nan 8.150 nan 0.000 0.444 237 T N 0.839 115.427 114.554 0.056 0.000 2.684 237 T HA -0.085 4.268 4.350 0.005 0.000 0.267 237 T C -0.155 174.525 174.700 -0.033 0.000 1.036 237 T CA 1.908 64.018 62.100 0.017 0.000 1.148 237 T CB -1.195 67.680 68.868 0.012 0.000 0.863 237 T HN 0.424 nan 8.240 nan 0.000 0.436 238 P HA 0.107 nan 4.420 nan 0.000 0.223 238 P C 0.542 177.792 177.300 -0.084 0.000 1.151 238 P CA 0.355 63.426 63.100 -0.047 0.000 0.787 238 P CB -0.043 31.639 31.700 -0.029 0.000 0.788 242 E N 0.177 120.358 120.200 -0.032 0.000 2.153 242 E HA -0.237 4.116 4.350 0.005 0.000 0.194 242 E C 2.021 178.693 176.600 0.120 0.000 0.988 242 E CA 1.681 58.084 56.400 0.005 0.000 0.811 242 E CB 0.033 29.698 29.700 -0.059 0.000 0.746 242 E HN 0.722 nan 8.360 nan 0.000 0.466 243 H N -0.578 118.583 119.070 0.152 0.000 2.326 243 H HA -0.039 4.519 4.556 0.004 0.000 0.301 243 H C 0.733 176.137 175.328 0.125 0.000 1.081 243 H CA 0.720 56.850 56.048 0.137 0.000 1.334 243 H CB -0.612 29.258 29.762 0.180 0.000 1.385 243 H HN 0.075 nan 8.280 nan 0.000 0.504 247 P HA 0.475 nan 4.420 nan 0.000 0.263 247 P C 0.183 177.473 177.300 -0.018 0.000 1.195 247 P CA 0.844 63.943 63.100 -0.003 0.000 0.762 247 P CB 0.704 32.404 31.700 -0.001 0.000 0.799 248 G N 0.000 108.786 108.800 -0.024 0.000 5.446 248 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 248 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 248 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925