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 1td5_1_D DATA FIRST_RESID 1 DATA SEQUENCE GHXSRNLLAI VHPILRNLXE ESGETVNXAV LDQSDHEAII IDQVQCTHLX DATA SEQUENCE RXSAPIGGKL PXHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAXVIKAAK EVTLAYGGXR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.875 3.960 -0.142 0.000 0.244 1 G C 0.000 175.009 174.900 0.182 0.000 0.946 1 G CA 0.000 45.168 45.100 0.113 0.000 0.502 5 R N 1.713 122.259 120.500 0.076 0.000 2.193 5 R HA -0.079 4.175 4.340 -0.142 0.000 0.229 5 R C 1.610 177.944 176.300 0.056 0.000 1.110 5 R CA 1.588 57.724 56.100 0.059 0.000 0.988 5 R CB -0.718 29.605 30.300 0.039 0.000 0.871 5 R HN 0.729 nan 8.270 nan 0.000 0.458 6 N N 0.732 119.469 118.700 0.061 0.000 2.171 6 N HA -0.149 4.505 4.740 -0.142 0.000 0.184 6 N C 1.730 177.283 175.510 0.072 0.000 1.021 6 N CA 0.735 53.817 53.050 0.054 0.000 0.854 6 N CB 0.067 38.582 38.487 0.047 0.000 0.994 6 N HN 0.221 nan 8.380 nan 0.000 0.426 7 L N 1.546 122.830 121.223 0.101 0.000 2.093 7 L HA 0.018 4.272 4.340 -0.142 0.000 0.208 7 L C 2.191 179.136 176.870 0.125 0.000 1.085 7 L CA 1.012 55.930 54.840 0.130 0.000 0.755 7 L CB -0.441 41.737 42.059 0.199 0.000 0.904 7 L HN 0.205 nan 8.230 nan 0.000 0.435 8 L N -0.928 120.364 121.223 0.115 0.000 2.046 8 L HA -0.205 4.050 4.340 -0.142 0.000 0.208 8 L C 2.613 179.555 176.870 0.120 0.000 1.077 8 L CA 1.223 56.130 54.840 0.113 0.000 0.747 8 L CB -0.856 41.260 42.059 0.095 0.000 0.896 8 L HN 0.354 nan 8.230 nan 0.000 0.432 9 A N 0.130 122.999 122.820 0.082 0.000 1.898 9 A HA -0.136 4.099 4.320 -0.142 0.000 0.216 9 A C 2.195 179.839 177.584 0.099 0.000 1.181 9 A CA 1.254 53.331 52.037 0.066 0.000 0.620 9 A CB -0.578 18.434 19.000 0.021 0.000 0.819 9 A HN 0.345 nan 8.150 nan 0.000 0.442 10 I N -0.426 120.196 120.570 0.086 0.000 2.286 10 I HA -0.181 3.904 4.170 -0.142 0.000 0.248 10 I C 1.813 177.984 176.117 0.091 0.000 1.115 10 I CA 1.050 62.398 61.300 0.080 0.000 1.392 10 I CB -0.063 37.981 38.000 0.073 0.000 1.065 10 I HN 0.134 nan 8.210 nan 0.000 0.418 11 V N -0.500 119.477 119.914 0.105 0.000 3.608 11 V HA -0.125 3.909 4.120 -0.142 0.000 0.269 11 V C 2.082 178.223 176.094 0.078 0.000 1.245 11 V CA 0.649 62.999 62.300 0.084 0.000 1.138 11 V CB -0.761 31.110 31.823 0.079 0.000 0.841 11 V HN 0.398 nan 8.190 nan 0.000 0.451 12 H N 2.122 121.207 119.070 0.025 0.000 2.289 12 H HA -0.173 4.299 4.556 -0.140 0.000 0.294 12 H C -0.223 175.112 175.328 0.013 0.000 1.095 12 H CA 2.850 58.909 56.048 0.017 0.000 1.256 12 H CB -1.136 28.636 29.762 0.017 0.000 1.359 12 H HN 0.311 nan 8.280 nan 0.000 0.487 13 P HA -0.172 nan 4.420 nan 0.000 0.217 13 P C 1.470 178.719 177.300 -0.085 0.000 1.151 13 P CA 1.774 64.848 63.100 -0.044 0.000 0.849 13 P CB -0.098 31.615 31.700 0.021 0.000 0.787 14 I N -2.038 118.495 120.570 -0.062 0.000 2.179 14 I HA -0.233 3.852 4.170 -0.142 0.000 0.242 14 I C 1.976 178.040 176.117 -0.089 0.000 1.088 14 I CA 1.271 62.539 61.300 -0.055 0.000 1.357 14 I CB -0.654 37.331 38.000 -0.024 0.000 1.051 14 I HN -0.088 nan 8.210 nan 0.000 0.409 15 L N 0.126 121.267 121.223 -0.136 0.000 2.046 15 L HA -0.152 4.103 4.340 -0.142 0.000 0.208 15 L C 2.611 179.381 176.870 -0.166 0.000 1.077 15 L CA 1.613 56.366 54.840 -0.145 0.000 0.747 15 L CB -0.824 41.137 42.059 -0.164 0.000 0.896 15 L HN 0.099 nan 8.230 nan 0.000 0.432 16 R N -0.241 120.102 120.500 -0.262 0.000 2.083 16 R HA -0.181 4.073 4.340 -0.142 0.000 0.237 16 R C 2.131 178.371 176.300 -0.099 0.000 1.137 16 R CA 1.637 57.621 56.100 -0.195 0.000 0.951 16 R CB -1.016 29.155 30.300 -0.215 0.000 0.851 16 R HN 0.412 nan 8.270 nan 0.000 0.434 17 N N 0.607 119.257 118.700 -0.085 0.000 2.084 17 N HA -0.140 4.515 4.740 -0.142 0.000 0.190 17 N C 0.818 176.304 175.510 -0.041 0.000 1.030 17 N CA 0.621 53.640 53.050 -0.051 0.000 0.849 17 N CB -0.199 38.263 38.487 -0.042 0.000 1.012 17 N HN -0.005 nan 8.380 nan 0.000 0.423 21 E N 0.777 120.974 120.200 -0.006 0.000 2.072 21 E HA -0.138 4.127 4.350 -0.142 0.000 0.191 21 E C 1.875 178.478 176.600 0.005 0.000 0.985 21 E CA 1.757 58.146 56.400 -0.018 0.000 0.801 21 E CB 0.075 29.754 29.700 -0.034 0.000 0.750 21 E HN 0.221 nan 8.360 nan 0.000 0.452 22 S N -1.103 114.642 115.700 0.075 0.000 2.446 22 S HA 0.068 4.453 4.470 -0.142 0.000 0.225 22 S C 1.733 176.502 174.600 0.283 0.000 1.016 22 S CA 0.649 58.995 58.200 0.244 0.000 0.943 22 S CB 0.401 63.804 63.200 0.338 0.000 0.786 22 S HN 0.377 nan 8.310 nan 0.000 0.508 23 G N 0.694 109.594 108.800 0.167 0.000 2.148 23 G HA2 -0.179 3.695 3.960 -0.142 0.000 0.254 23 G HA3 -0.179 3.695 3.960 -0.142 0.000 0.254 23 G C -0.218 174.828 174.900 0.243 0.000 0.981 23 G CA 0.435 45.655 45.100 0.201 0.000 0.670 23 G HN 0.560 nan 8.290 nan 0.000 0.528 24 E N -0.177 120.115 120.200 0.152 0.000 2.392 24 E HA 0.522 4.787 4.350 -0.142 0.000 0.269 24 E C -0.035 176.590 176.600 0.042 0.000 0.924 24 E CA -0.521 55.932 56.400 0.089 0.000 0.784 24 E CB 0.881 30.576 29.700 -0.010 0.000 1.292 24 E HN 0.073 nan 8.360 nan 0.000 0.447 25 T N 0.774 115.342 114.554 0.022 0.000 2.928 25 T HA 0.198 4.462 4.350 -0.142 0.000 0.305 25 T C 0.177 174.871 174.700 -0.011 0.000 1.035 25 T CA -0.056 62.048 62.100 0.005 0.000 1.145 25 T CB 0.248 69.117 68.868 0.001 0.000 0.963 25 T HN 0.079 nan 8.240 nan 0.000 0.545 26 V N 4.609 124.516 119.914 -0.012 0.000 2.513 26 V HA 0.464 4.498 4.120 -0.142 0.000 0.299 26 V C 0.017 176.099 176.094 -0.020 0.000 1.035 26 V CA -0.743 61.543 62.300 -0.022 0.000 0.889 26 V CB 1.898 33.701 31.823 -0.033 0.000 0.988 26 V HN 0.879 nan 8.190 nan 0.000 0.440 30 V N -0.815 119.166 119.914 0.112 0.000 3.103 30 V HA 0.924 4.959 4.120 -0.142 0.000 0.318 30 V C -0.389 175.633 176.094 -0.120 0.000 1.114 30 V CA -1.009 61.340 62.300 0.082 0.000 1.020 30 V CB 1.628 33.479 31.823 0.047 0.000 1.085 30 V HN 1.556 nan 8.190 nan 0.000 0.446 31 L N 2.214 123.165 121.223 -0.453 0.000 2.265 31 L HA 0.553 4.807 4.340 -0.142 0.000 0.288 31 L C -0.134 176.501 176.870 -0.392 0.000 1.058 31 L CA 0.236 54.658 54.840 -0.695 0.000 0.809 31 L CB 0.644 41.996 42.059 -1.179 0.000 1.179 31 L HN 0.934 nan 8.230 nan 0.000 0.429 32 D N 3.571 123.778 120.400 -0.321 0.000 2.342 32 D HA 0.044 4.598 4.640 -0.142 0.000 0.260 32 D C 0.926 177.058 176.300 -0.279 0.000 1.278 32 D CA 0.342 54.211 54.000 -0.219 0.000 0.910 32 D CB 0.844 41.562 40.800 -0.137 0.000 1.079 32 D HN 0.674 nan 8.370 nan 0.000 0.496 33 Q N 1.935 121.611 119.800 -0.207 0.000 2.014 33 Q HA -0.185 4.069 4.340 -0.142 0.000 0.207 33 Q C 1.613 177.554 176.000 -0.099 0.000 0.993 33 Q CA 1.694 57.396 55.803 -0.168 0.000 0.850 33 Q CB -0.127 28.561 28.738 -0.083 0.000 0.916 33 Q HN 0.492 nan 8.270 nan 0.000 0.417 34 S N 1.356 117.021 115.700 -0.058 0.000 2.537 34 S HA -0.115 4.270 4.470 -0.142 0.000 0.214 34 S C 0.480 175.080 174.600 -0.000 0.000 1.157 34 S CA 0.897 59.087 58.200 -0.017 0.000 1.500 34 S CB -0.507 62.684 63.200 -0.016 0.000 1.050 34 S HN 0.355 nan 8.310 nan 0.000 0.387 35 D N 1.933 122.327 120.400 -0.009 0.000 2.367 35 D HA 0.041 4.595 4.640 -0.142 0.000 0.255 35 D C -0.190 176.114 176.300 0.007 0.000 1.300 35 D CA 0.248 54.257 54.000 0.015 0.000 0.959 35 D CB -0.308 40.496 40.800 0.007 0.000 1.064 35 D HN 0.338 nan 8.370 nan 0.000 0.509 36 H N 3.116 122.170 119.070 -0.026 0.000 3.342 36 H HA 0.004 4.474 4.556 -0.144 0.000 0.233 36 H C 0.239 175.552 175.328 -0.026 0.000 0.967 36 H CA 1.151 57.176 56.048 -0.039 0.000 1.404 36 H CB 0.153 29.902 29.762 -0.021 0.000 1.560 36 H HN 0.487 nan 8.280 nan 0.000 0.510 37 E N 0.835 121.006 120.200 -0.048 0.000 2.396 37 E HA 0.457 4.721 4.350 -0.142 0.000 0.280 37 E C -1.385 175.164 176.600 -0.085 0.000 1.065 37 E CA -0.845 55.545 56.400 -0.016 0.000 0.831 37 E CB 1.737 31.442 29.700 0.008 0.000 1.272 37 E HN 0.560 nan 8.360 nan 0.000 0.443 38 A N 2.369 125.179 122.820 -0.017 0.000 2.327 38 A HA 0.687 4.921 4.320 -0.142 0.000 0.283 38 A C -0.522 177.069 177.584 0.012 0.000 1.127 38 A CA -0.230 51.816 52.037 0.016 0.000 0.810 38 A CB 0.284 19.378 19.000 0.158 0.000 1.066 38 A HN 0.435 nan 8.150 nan 0.000 0.492 39 I N 3.203 123.779 120.570 0.011 0.000 2.465 39 I HA 0.246 4.330 4.170 -0.142 0.000 0.291 39 I C -0.539 175.596 176.117 0.030 0.000 1.014 39 I CA -0.765 60.543 61.300 0.013 0.000 1.093 39 I CB 1.723 39.719 38.000 -0.005 0.000 1.267 39 I HN 0.433 nan 8.210 nan 0.000 0.431 40 I N 6.540 127.126 120.570 0.027 0.000 2.533 40 I HA 0.054 4.138 4.170 -0.142 0.000 0.284 40 I C 1.106 177.239 176.117 0.027 0.000 1.109 40 I CA 0.560 61.876 61.300 0.027 0.000 1.412 40 I CB 0.674 38.687 38.000 0.022 0.000 1.396 40 I HN 0.644 nan 8.210 nan 0.000 0.543 41 I N 0.317 120.905 120.570 0.030 0.000 4.323 41 I HA 0.435 4.520 4.170 -0.142 0.000 0.328 41 I C 0.204 176.344 176.117 0.038 0.000 1.310 41 I CA 0.136 61.457 61.300 0.035 0.000 1.186 41 I CB 0.822 38.848 38.000 0.044 0.000 1.130 41 I HN 0.340 nan 8.210 nan 0.000 0.411 42 D N 0.848 121.270 120.400 0.036 0.000 2.599 42 D HA 0.445 5.000 4.640 -0.142 0.000 0.252 42 D C -1.698 174.625 176.300 0.038 0.000 1.232 42 D CA -0.177 53.852 54.000 0.048 0.000 0.819 42 D CB 2.715 43.555 40.800 0.066 0.000 1.401 42 D HN 0.251 nan 8.370 nan 0.000 0.429 43 Q N 0.838 120.668 119.800 0.049 0.000 2.503 43 Q HA 0.489 4.744 4.340 -0.142 0.000 0.268 43 Q C -2.258 173.771 176.000 0.047 0.000 0.982 43 Q CA -0.663 55.160 55.803 0.033 0.000 0.907 43 Q CB 1.731 30.483 28.738 0.024 0.000 1.467 43 Q HN 0.200 nan 8.270 nan 0.000 0.394 44 V N 3.743 123.670 119.914 0.021 0.000 2.443 44 V HA 0.333 4.368 4.120 -0.142 0.000 0.293 44 V C -0.446 175.654 176.094 0.009 0.000 1.021 44 V CA -0.659 61.652 62.300 0.020 0.000 0.848 44 V CB 1.584 33.386 31.823 -0.034 0.000 0.998 44 V HN 0.758 nan 8.190 nan 0.000 0.424 45 Q N 2.527 122.337 119.800 0.016 0.000 2.299 45 Q HA 0.364 4.619 4.340 -0.142 0.000 0.246 45 Q C 0.318 176.323 176.000 0.008 0.000 0.935 45 Q CA -0.464 55.346 55.803 0.013 0.000 0.887 45 Q CB 1.660 30.406 28.738 0.015 0.000 1.223 45 Q HN 0.982 nan 8.270 nan 0.000 0.439 46 C N -0.425 118.886 119.300 0.019 0.000 2.560 46 C HA 0.301 4.675 4.460 -0.142 0.000 0.334 46 C C 1.703 176.678 174.990 -0.024 0.000 1.404 46 C CA -0.377 58.645 59.018 0.007 0.000 2.410 46 C CB 0.389 28.177 27.740 0.080 0.000 2.268 46 C HN 0.938 nan 8.230 nan 0.000 0.673 47 T N -1.160 113.324 114.554 -0.116 0.000 3.107 47 T HA 0.108 4.372 4.350 -0.142 0.000 0.249 47 T C 0.735 175.369 174.700 -0.110 0.000 1.096 47 T CA 0.106 62.134 62.100 -0.120 0.000 1.012 47 T CB -0.888 67.893 68.868 -0.145 0.000 0.977 47 T HN 0.752 nan 8.240 nan 0.000 0.527 48 H N 1.534 120.605 119.070 0.001 0.000 2.897 48 H HA 0.100 4.574 4.556 -0.137 0.000 0.347 48 H C 0.626 175.953 175.328 -0.003 0.000 1.068 48 H CA -0.401 55.648 56.048 0.000 0.000 1.426 48 H CB 0.431 30.193 29.762 -0.000 0.000 1.410 48 H HN 0.158 nan 8.280 nan 0.000 0.597 54 A N 5.338 128.151 122.820 -0.011 0.000 2.282 54 A HA 0.981 5.215 4.320 -0.142 0.000 0.319 54 A C -2.519 175.067 177.584 0.002 0.000 1.121 54 A CA -1.617 50.416 52.037 -0.007 0.000 0.836 54 A CB 0.415 19.412 19.000 -0.004 0.000 1.146 54 A HN 0.591 nan 8.150 nan 0.000 0.494 55 P HA 0.430 nan 4.420 nan 0.000 0.281 55 P C -0.778 176.529 177.300 0.012 0.000 1.249 55 P CA -0.311 62.794 63.100 0.009 0.000 0.810 55 P CB 0.696 32.401 31.700 0.008 0.000 1.008 56 I N 0.699 121.277 120.570 0.014 0.000 2.588 56 I HA 0.284 4.368 4.170 -0.142 0.000 0.283 56 I C 1.732 177.858 176.117 0.016 0.000 1.119 56 I CA 1.175 62.485 61.300 0.017 0.000 1.419 56 I CB -0.371 37.640 38.000 0.019 0.000 1.394 56 I HN 0.787 nan 8.210 nan 0.000 0.562 57 G N 3.741 112.551 108.800 0.016 0.000 2.258 57 G HA2 -0.188 3.687 3.960 -0.142 0.000 0.233 57 G HA3 -0.188 3.687 3.960 -0.142 0.000 0.233 57 G C 0.681 175.589 174.900 0.014 0.000 1.006 57 G CA -0.284 44.824 45.100 0.014 0.000 0.620 57 G HN 1.084 nan 8.290 nan 0.000 0.511 58 G N 0.652 109.462 108.800 0.016 0.000 2.414 58 G HA2 0.418 4.293 3.960 -0.142 0.000 0.236 58 G HA3 0.418 4.293 3.960 -0.142 0.000 0.236 58 G C 0.057 174.971 174.900 0.022 0.000 1.293 58 G CA 0.445 45.557 45.100 0.020 0.000 0.869 58 G HN 0.566 nan 8.290 nan 0.000 0.556 59 K N 0.947 121.362 120.400 0.025 0.000 2.164 59 K HA 0.526 4.761 4.320 -0.142 0.000 0.258 59 K C -0.483 176.127 176.600 0.018 0.000 0.951 59 K CA -0.510 55.789 56.287 0.019 0.000 0.844 59 K CB 2.074 34.583 32.500 0.016 0.000 1.099 59 K HN 0.287 nan 8.250 nan 0.000 0.435 60 L N 3.886 125.107 121.223 -0.004 0.000 2.346 60 L HA 0.490 4.745 4.340 -0.142 0.000 0.276 60 L C -2.042 174.765 176.870 -0.104 0.000 1.006 60 L CA -2.312 52.488 54.840 -0.068 0.000 0.817 60 L CB 1.586 43.626 42.059 -0.031 0.000 1.272 60 L HN 0.467 nan 8.230 nan 0.000 0.421 64 A N 0.864 123.352 122.820 -0.553 0.000 2.628 64 A HA 0.503 4.737 4.320 -0.142 0.000 0.267 64 A C 0.617 177.986 177.584 -0.359 0.000 1.159 64 A CA 0.349 52.105 52.037 -0.468 0.000 0.972 64 A CB 0.297 18.942 19.000 -0.591 0.000 1.211 64 A HN 0.554 nan 8.150 nan 0.000 0.576 65 S N -1.922 113.604 115.700 -0.291 0.000 2.664 65 S HA 0.624 5.009 4.470 -0.142 0.000 0.304 65 S C 1.182 175.742 174.600 -0.068 0.000 1.099 65 S CA 0.104 58.200 58.200 -0.173 0.000 1.003 65 S CB 1.336 64.428 63.200 -0.179 0.000 1.092 65 S HN 0.551 nan 8.310 nan 0.000 0.525 66 G N 0.568 109.356 108.800 -0.020 0.000 2.404 66 G HA2 0.089 3.964 3.960 -0.142 0.000 0.215 66 G HA3 0.089 3.964 3.960 -0.142 0.000 0.215 66 G C 1.500 176.391 174.900 -0.014 0.000 1.174 66 G CA 0.675 45.780 45.100 0.008 0.000 0.780 66 G HN 1.117 nan 8.290 nan 0.000 0.537 67 A N 0.900 123.706 122.820 -0.023 0.000 1.933 67 A HA 0.155 4.390 4.320 -0.142 0.000 0.218 67 A C 2.667 180.280 177.584 0.049 0.000 1.175 67 A CA 2.089 54.095 52.037 -0.052 0.000 0.628 67 A CB -1.027 17.976 19.000 0.005 0.000 0.814 67 A HN 0.507 nan 8.150 nan 0.000 0.444 68 G N -0.133 108.719 108.800 0.087 0.000 2.433 68 G HA2 -0.236 3.638 3.960 -0.142 0.000 0.216 68 G HA3 -0.236 3.638 3.960 -0.142 0.000 0.216 68 G C 1.621 176.611 174.900 0.149 0.000 1.186 68 G CA 1.030 46.219 45.100 0.150 0.000 0.779 68 G HN 0.571 nan 8.290 nan 0.000 0.543 69 K N 0.694 121.134 120.400 0.067 0.000 2.288 69 K HA 0.160 4.395 4.320 -0.142 0.000 0.201 69 K C 2.772 179.404 176.600 0.053 0.000 1.048 69 K CA 0.656 56.983 56.287 0.067 0.000 0.956 69 K CB -0.032 32.490 32.500 0.037 0.000 0.746 69 K HN 0.293 nan 8.250 nan 0.000 0.461 70 A N 0.943 123.759 122.820 -0.007 0.000 1.897 70 A HA -0.078 4.156 4.320 -0.142 0.000 0.215 70 A C 1.796 179.343 177.584 -0.062 0.000 1.181 70 A CA 0.937 52.922 52.037 -0.086 0.000 0.620 70 A CB -0.450 18.412 19.000 -0.231 0.000 0.821 70 A HN 0.102 nan 8.150 nan 0.000 0.443 71 F N -0.557 119.388 119.950 -0.008 0.000 2.051 71 F HA -0.122 4.323 4.527 -0.137 0.000 0.296 71 F C 2.078 177.910 175.800 0.053 0.000 1.122 71 F CA 1.342 59.344 58.000 0.003 0.000 1.201 71 F CB -0.918 38.085 39.000 0.004 0.000 0.978 71 F HN 0.173 nan 8.300 nan 0.000 0.472 72 L N 0.418 121.810 121.223 0.281 0.000 2.051 72 L HA -0.235 4.019 4.340 -0.142 0.000 0.214 72 L C 2.315 179.265 176.870 0.134 0.000 1.076 72 L CA 1.994 56.943 54.840 0.181 0.000 0.758 72 L CB -1.258 40.888 42.059 0.146 0.000 0.890 72 L HN 0.128 nan 8.230 nan 0.000 0.433 73 A N -1.932 120.956 122.820 0.113 0.000 2.216 73 A HA -0.126 4.109 4.320 -0.142 0.000 0.214 73 A C 1.867 179.516 177.584 0.109 0.000 1.160 73 A CA 0.831 52.921 52.037 0.088 0.000 0.725 73 A CB -0.337 18.698 19.000 0.059 0.000 0.784 73 A HN 0.551 nan 8.150 nan 0.000 0.472 74 Q N -0.418 119.472 119.800 0.150 0.000 2.451 74 Q HA 0.240 4.495 4.340 -0.142 0.000 0.206 74 Q C 0.366 176.458 176.000 0.154 0.000 0.947 74 Q CA 0.355 56.268 55.803 0.183 0.000 0.937 74 Q CB -0.241 28.650 28.738 0.256 0.000 1.025 74 Q HN 0.641 nan 8.270 nan 0.000 0.511 75 L N 0.598 121.896 121.223 0.125 0.000 2.400 75 L HA 0.304 4.559 4.340 -0.142 0.000 0.264 75 L C 0.797 177.705 176.870 0.065 0.000 1.061 75 L CA -0.780 54.116 54.840 0.093 0.000 0.799 75 L CB 0.884 42.989 42.059 0.077 0.000 1.240 75 L HN -0.063 nan 8.230 nan 0.000 0.461 76 S N -0.968 114.760 115.700 0.047 0.000 2.614 76 S HA 0.130 4.514 4.470 -0.142 0.000 0.265 76 S C 0.725 175.339 174.600 0.023 0.000 1.303 76 S CA -0.691 57.529 58.200 0.033 0.000 1.000 76 S CB 0.958 64.173 63.200 0.025 0.000 0.935 76 S HN 0.649 nan 8.310 nan 0.000 0.551 77 E N 0.448 120.659 120.200 0.018 0.000 2.160 77 E HA -0.175 4.089 4.350 -0.142 0.000 0.195 77 E C 1.573 178.174 176.600 0.003 0.000 0.991 77 E CA 0.971 57.378 56.400 0.012 0.000 0.810 77 E CB -0.120 29.585 29.700 0.008 0.000 0.742 77 E HN 0.631 nan 8.360 nan 0.000 0.466 78 E N 1.124 121.324 120.200 -0.000 0.000 2.106 78 E HA -0.138 4.127 4.350 -0.142 0.000 0.192 78 E C 2.011 178.602 176.600 -0.016 0.000 0.984 78 E CA 0.929 57.323 56.400 -0.010 0.000 0.806 78 E CB 0.015 29.709 29.700 -0.011 0.000 0.750 78 E HN 0.393 nan 8.360 nan 0.000 0.458 79 Q N -0.171 119.622 119.800 -0.011 0.000 2.230 79 Q HA -0.053 4.201 4.340 -0.142 0.000 0.202 79 Q C 2.271 178.248 176.000 -0.038 0.000 0.963 79 Q CA 0.945 56.732 55.803 -0.027 0.000 0.866 79 Q CB 0.148 28.876 28.738 -0.018 0.000 0.931 79 Q HN 0.103 nan 8.270 nan 0.000 0.452 80 V N 0.568 120.473 119.914 -0.015 0.000 2.270 80 V HA -0.242 3.793 4.120 -0.142 0.000 0.245 80 V C 2.159 178.248 176.094 -0.008 0.000 1.043 80 V CA 2.203 64.499 62.300 -0.007 0.000 1.014 80 V CB -0.900 30.932 31.823 0.015 0.000 0.645 80 V HN 0.377 nan 8.190 nan 0.000 0.447 81 T N -0.265 114.287 114.554 -0.005 0.000 2.803 81 T HA -0.206 4.058 4.350 -0.142 0.000 0.269 81 T C 1.895 176.603 174.700 0.013 0.000 1.052 81 T CA 1.430 63.531 62.100 0.002 0.000 1.136 81 T CB -0.220 68.642 68.868 -0.009 0.000 0.864 81 T HN 0.480 nan 8.240 nan 0.000 0.467 82 K N 0.648 121.043 120.400 -0.009 0.000 2.025 82 K HA 0.076 4.311 4.320 -0.142 0.000 0.207 82 K C 2.299 178.920 176.600 0.036 0.000 1.049 82 K CA 0.890 57.179 56.287 0.003 0.000 0.933 82 K CB -0.376 32.105 32.500 -0.032 0.000 0.714 82 K HN 0.293 nan 8.250 nan 0.000 0.438 83 L N 1.201 122.407 121.223 -0.028 0.000 2.012 83 L HA -0.214 4.041 4.340 -0.142 0.000 0.210 83 L C 2.395 179.259 176.870 -0.011 0.000 1.073 83 L CA 1.147 55.956 54.840 -0.053 0.000 0.748 83 L CB -0.480 41.510 42.059 -0.115 0.000 0.891 83 L HN 0.189 nan 8.230 nan 0.000 0.431 84 L N -1.127 120.096 121.223 0.001 0.000 2.042 84 L HA -0.296 3.959 4.340 -0.142 0.000 0.210 84 L C 2.646 179.513 176.870 -0.005 0.000 1.076 84 L CA 1.515 56.346 54.840 -0.014 0.000 0.749 84 L CB -0.901 41.154 42.059 -0.006 0.000 0.893 84 L HN 0.354 nan 8.230 nan 0.000 0.432 85 H N 0.577 119.618 119.070 -0.047 0.000 2.319 85 H HA -0.134 4.336 4.556 -0.143 0.000 0.299 85 H C 2.405 177.711 175.328 -0.036 0.000 1.092 85 H CA 1.840 57.864 56.048 -0.040 0.000 1.302 85 H CB 0.165 29.906 29.762 -0.034 0.000 1.373 85 H HN 0.115 nan 8.280 nan 0.000 0.497 86 R N -0.477 119.999 120.500 -0.040 0.000 2.173 86 R HA 0.034 4.289 4.340 -0.142 0.000 0.208 86 R C 1.734 177.990 176.300 -0.072 0.000 1.035 86 R CA 0.780 56.835 56.100 -0.075 0.000 1.004 86 R CB 0.311 30.620 30.300 0.016 0.000 0.917 86 R HN 0.245 nan 8.270 nan 0.000 0.462 87 K N -0.222 120.147 120.400 -0.052 0.000 2.287 87 K HA 0.189 4.424 4.320 -0.142 0.000 0.199 87 K C 1.025 177.584 176.600 -0.067 0.000 1.061 87 K CA 0.899 57.166 56.287 -0.033 0.000 0.976 87 K CB 0.527 33.035 32.500 0.012 0.000 0.898 87 K HN 0.269 nan 8.250 nan 0.000 0.492 88 G N 1.078 109.815 108.800 -0.105 0.000 2.631 88 G HA2 -0.191 3.683 3.960 -0.142 0.000 0.504 88 G HA3 -0.191 3.683 3.960 -0.142 0.000 0.504 88 G C -0.798 173.935 174.900 -0.280 0.000 1.306 88 G CA -0.686 44.328 45.100 -0.144 0.000 0.897 88 G HN 0.103 nan 8.290 nan 0.000 0.520 89 L N 1.295 122.322 121.223 -0.327 0.000 2.678 89 L HA 0.257 4.511 4.340 -0.142 0.000 0.250 89 L C 0.898 177.582 176.870 -0.309 0.000 1.455 89 L CA -0.788 53.660 54.840 -0.653 0.000 0.823 89 L CB 0.707 42.554 42.059 -0.352 0.000 1.107 89 L HN 0.837 nan 8.230 nan 0.000 0.514 90 H N 2.022 120.946 119.070 -0.244 0.000 3.094 90 H HA 0.061 4.530 4.556 -0.144 0.000 0.320 90 H C -0.031 175.265 175.328 -0.053 0.000 1.000 90 H CA 0.244 56.207 56.048 -0.142 0.000 1.413 90 H CB 1.324 30.939 29.762 -0.245 0.000 1.405 90 H HN 0.518 nan 8.280 nan 0.000 0.586 91 A N 6.528 128.916 122.820 -0.720 0.000 2.807 91 A HA 0.110 4.345 4.320 -0.142 0.000 0.307 91 A C 0.145 177.347 177.584 -0.638 0.000 1.532 91 A CA -0.573 51.188 52.037 -0.460 0.000 1.215 91 A CB -0.677 18.174 19.000 -0.249 0.000 1.127 91 A HN 0.813 nan 8.150 nan 0.000 0.543 92 Y N 1.904 122.027 120.300 -0.296 0.000 2.293 92 Y HA -0.065 4.404 4.550 -0.135 0.000 0.291 92 Y C 1.796 177.642 175.900 -0.090 0.000 1.137 92 Y CA 1.809 59.860 58.100 -0.082 0.000 1.202 92 Y CB 0.084 38.590 38.460 0.078 0.000 0.990 92 Y HN 0.679 nan 8.280 nan 0.000 0.537 93 T N -4.613 109.940 114.554 -0.001 0.000 2.787 93 T HA 0.209 4.474 4.350 -0.142 0.000 0.297 93 T C 0.409 175.011 174.700 -0.162 0.000 1.221 93 T CA -0.285 61.741 62.100 -0.124 0.000 1.006 93 T CB 0.870 69.564 68.868 -0.290 0.000 1.328 93 T HN 0.311 nan 8.240 nan 0.000 0.509 94 H N 0.066 119.133 119.070 -0.005 0.000 2.489 94 H HA 0.252 4.721 4.556 -0.144 0.000 0.295 94 H C 1.706 177.023 175.328 -0.018 0.000 1.082 94 H CA 1.579 57.618 56.048 -0.014 0.000 1.295 94 H CB -0.570 29.183 29.762 -0.014 0.000 1.380 94 H HN 0.747 nan 8.280 nan 0.000 0.548 95 A N 0.476 123.103 122.820 -0.323 0.000 2.220 95 A HA 0.125 4.359 4.320 -0.142 0.000 0.211 95 A C 0.992 178.524 177.584 -0.086 0.000 1.176 95 A CA 0.144 52.113 52.037 -0.113 0.000 0.834 95 A CB -0.336 18.558 19.000 -0.177 0.000 0.868 95 A HN 0.415 nan 8.150 nan 0.000 0.488 96 T N 1.284 115.792 114.554 -0.077 0.000 2.946 96 T HA 0.223 4.487 4.350 -0.142 0.000 0.312 96 T C 0.160 174.882 174.700 0.038 0.000 1.066 96 T CA 0.293 62.392 62.100 -0.002 0.000 1.138 96 T CB 0.235 69.137 68.868 0.057 0.000 1.014 96 T HN 0.244 nan 8.240 nan 0.000 0.544 97 L N 4.050 125.320 121.223 0.078 0.000 2.433 97 L HA 0.139 4.393 4.340 -0.142 0.000 0.284 97 L C 1.414 178.370 176.870 0.143 0.000 1.120 97 L CA -0.413 54.492 54.840 0.108 0.000 0.879 97 L CB 0.218 42.346 42.059 0.114 0.000 1.232 97 L HN 0.635 nan 8.230 nan 0.000 0.454 98 V N -0.799 119.175 119.914 0.100 0.000 3.644 98 V HA 0.108 4.142 4.120 -0.142 0.000 0.267 98 V C 1.038 177.158 176.094 0.043 0.000 1.277 98 V CA -0.028 62.303 62.300 0.052 0.000 1.096 98 V CB 0.639 32.476 31.823 0.023 0.000 0.828 98 V HN 0.630 nan 8.190 nan 0.000 0.446 99 S N 1.326 117.079 115.700 0.089 0.000 2.438 99 S HA 0.489 4.874 4.470 -0.142 0.000 0.293 99 S C -1.491 173.118 174.600 0.016 0.000 1.141 99 S CA -1.072 57.152 58.200 0.040 0.000 1.080 99 S CB 1.488 64.710 63.200 0.036 0.000 0.978 99 S HN 0.183 nan 8.310 nan 0.000 0.479 100 P HA -0.046 nan 4.420 nan 0.000 0.222 100 P C 1.285 178.569 177.300 -0.026 0.000 1.147 100 P CA 0.448 63.541 63.100 -0.010 0.000 0.790 100 P CB 0.150 31.840 31.700 -0.017 0.000 0.780 101 V N -0.683 119.176 119.914 -0.091 0.000 2.323 101 V HA -0.230 3.804 4.120 -0.142 0.000 0.244 101 V C 2.334 178.371 176.094 -0.095 0.000 1.041 101 V CA 1.800 64.019 62.300 -0.135 0.000 1.025 101 V CB -1.192 30.482 31.823 -0.248 0.000 0.656 101 V HN 0.216 nan 8.190 nan 0.000 0.451 102 H N -0.646 118.433 119.070 0.015 0.000 2.357 102 H HA -0.095 4.377 4.556 -0.140 0.000 0.301 102 H C 2.154 177.495 175.328 0.021 0.000 1.082 102 H CA 1.811 57.870 56.048 0.017 0.000 1.342 102 H CB -0.409 29.363 29.762 0.018 0.000 1.389 102 H HN 0.305 nan 8.280 nan 0.000 0.511 103 L N 1.279 122.590 121.223 0.147 0.000 2.042 103 L HA -0.170 4.085 4.340 -0.142 0.000 0.210 103 L C 2.160 179.074 176.870 0.074 0.000 1.076 103 L CA 1.785 56.686 54.840 0.102 0.000 0.749 103 L CB -0.297 41.816 42.059 0.090 0.000 0.893 103 L HN -0.086 nan 8.230 nan 0.000 0.432 104 K N -0.140 120.292 120.400 0.053 0.000 2.097 104 K HA -0.161 4.074 4.320 -0.142 0.000 0.205 104 K C 2.148 178.773 176.600 0.043 0.000 1.050 104 K CA 1.395 57.706 56.287 0.039 0.000 0.938 104 K CB -0.250 32.262 32.500 0.021 0.000 0.718 104 K HN 0.499 nan 8.250 nan 0.000 0.442 105 E N 0.045 120.278 120.200 0.055 0.000 2.204 105 E HA -0.210 4.054 4.350 -0.142 0.000 0.194 105 E C 1.144 177.776 176.600 0.053 0.000 0.989 105 E CA 1.308 57.743 56.400 0.058 0.000 0.824 105 E CB 0.045 29.797 29.700 0.087 0.000 0.756 105 E HN 0.298 nan 8.360 nan 0.000 0.477 106 D N -0.226 120.210 120.400 0.060 0.000 2.137 106 D HA -0.073 4.481 4.640 -0.142 0.000 0.202 106 D C 2.073 178.391 176.300 0.031 0.000 0.970 106 D CA 0.677 54.704 54.000 0.045 0.000 0.837 106 D CB 0.048 40.877 40.800 0.048 0.000 0.981 106 D HN 0.151 nan 8.370 nan 0.000 0.475 107 L N 0.099 121.345 121.223 0.038 0.000 2.131 107 L HA -0.065 4.189 4.340 -0.142 0.000 0.210 107 L C 2.488 179.371 176.870 0.022 0.000 1.092 107 L CA 1.022 55.883 54.840 0.034 0.000 0.759 107 L CB -0.432 41.655 42.059 0.047 0.000 0.903 107 L HN 0.089 nan 8.230 nan 0.000 0.435 108 A N -0.834 121.999 122.820 0.021 0.000 1.929 108 A HA -0.161 4.074 4.320 -0.142 0.000 0.216 108 A C 2.238 179.820 177.584 -0.003 0.000 1.176 108 A CA 0.993 53.039 52.037 0.014 0.000 0.628 108 A CB -0.242 18.769 19.000 0.018 0.000 0.816 108 A HN 0.335 nan 8.150 nan 0.000 0.444 109 Q N -0.398 119.397 119.800 -0.008 0.000 2.297 109 Q HA -0.072 4.183 4.340 -0.142 0.000 0.204 109 Q C 1.998 177.946 176.000 -0.087 0.000 0.962 109 Q CA 1.673 57.456 55.803 -0.033 0.000 0.879 109 Q CB -0.756 27.972 28.738 -0.017 0.000 0.947 109 Q HN 0.658 nan 8.270 nan 0.000 0.462 110 T N 0.684 115.193 114.554 -0.074 0.000 2.777 110 T HA -0.062 4.203 4.350 -0.142 0.000 0.266 110 T C 1.867 176.512 174.700 -0.093 0.000 1.040 110 T CA 0.815 62.844 62.100 -0.119 0.000 1.141 110 T CB 0.009 68.849 68.868 -0.046 0.000 0.868 110 T HN 0.262 nan 8.240 nan 0.000 0.444 111 R N 1.014 121.495 120.500 -0.033 0.000 2.081 111 R HA -0.023 4.232 4.340 -0.142 0.000 0.235 111 R C 2.588 178.874 176.300 -0.023 0.000 1.131 111 R CA 1.205 57.302 56.100 -0.005 0.000 0.960 111 R CB -0.148 30.160 30.300 0.014 0.000 0.856 111 R HN 0.364 nan 8.270 nan 0.000 0.436 112 K N 0.502 120.880 120.400 -0.037 0.000 2.026 112 K HA -0.180 4.055 4.320 -0.142 0.000 0.208 112 K C 2.143 178.713 176.600 -0.050 0.000 1.048 112 K CA 1.709 57.975 56.287 -0.035 0.000 0.929 112 K CB -0.101 32.381 32.500 -0.030 0.000 0.713 112 K HN 0.277 nan 8.250 nan 0.000 0.439 113 R N -0.556 119.872 120.500 -0.119 0.000 2.246 113 R HA 0.065 4.319 4.340 -0.142 0.000 0.199 113 R C 1.118 177.367 176.300 -0.085 0.000 0.984 113 R CA 1.016 57.030 56.100 -0.143 0.000 1.015 113 R CB 0.264 30.366 30.300 -0.330 0.000 0.930 113 R HN 0.244 nan 8.270 nan 0.000 0.475 114 G N 0.417 109.164 108.800 -0.089 0.000 2.176 114 G HA2 -0.286 3.589 3.960 -0.142 0.000 0.232 114 G HA3 -0.286 3.589 3.960 -0.142 0.000 0.232 114 G C -0.173 174.803 174.900 0.127 0.000 0.986 114 G CA 0.389 45.519 45.100 0.050 0.000 0.643 114 G HN 0.603 nan 8.290 nan 0.000 0.522 115 Y N -0.800 119.512 120.300 0.020 0.000 2.656 115 Y HA 0.768 5.234 4.550 -0.140 0.000 0.334 115 Y C -0.055 175.865 175.900 0.033 0.000 1.179 115 Y CA -1.035 57.071 58.100 0.009 0.000 1.050 115 Y CB 0.470 38.928 38.460 -0.003 0.000 1.308 115 Y HN 0.706 nan 8.280 nan 0.000 0.456 116 S N 1.285 117.093 115.700 0.180 0.000 2.687 116 S HA 0.779 5.163 4.470 -0.142 0.000 0.283 116 S C -1.401 173.419 174.600 0.367 0.000 1.170 116 S CA -0.479 57.806 58.200 0.143 0.000 1.008 116 S CB 1.969 65.215 63.200 0.077 0.000 1.026 116 S HN 0.871 nan 8.310 nan 0.000 0.541 117 F N 1.946 121.945 119.950 0.081 0.000 2.671 117 F HA 0.418 4.747 4.527 -0.331 0.000 0.332 117 F C -1.423 174.398 175.800 0.035 0.000 1.189 117 F CA -1.632 56.429 58.000 0.102 0.000 0.988 117 F CB 1.431 40.526 39.000 0.159 0.000 1.258 117 F HN 0.783 nan 8.300 nan 0.000 0.471 118 D N 4.099 124.453 120.400 -0.076 0.000 2.396 118 D HA 0.152 4.706 4.640 -0.142 0.000 0.225 118 D C -0.939 175.030 176.300 -0.552 0.000 1.121 118 D CA 0.047 53.882 54.000 -0.276 0.000 0.853 118 D CB 0.729 41.465 40.800 -0.106 0.000 1.043 118 D HN 0.393 nan 8.370 nan 0.000 0.500 119 D N 3.905 123.849 120.400 -0.759 0.000 2.557 119 D HA 0.121 4.676 4.640 -0.142 0.000 0.236 119 D C -0.168 175.952 176.300 -0.299 0.000 1.154 119 D CA -0.112 53.485 54.000 -0.671 0.000 0.985 119 D CB -0.255 40.084 40.800 -0.769 0.000 1.010 119 D HN 0.589 nan 8.370 nan 0.000 0.516 120 E N 0.981 121.058 120.200 -0.205 0.000 2.971 120 E HA -0.261 4.003 4.350 -0.142 0.000 0.278 120 E C 0.422 176.914 176.600 -0.180 0.000 1.009 120 E CA 0.618 56.925 56.400 -0.155 0.000 0.862 120 E CB -0.661 28.969 29.700 -0.117 0.000 1.436 120 E HN 0.635 nan 8.360 nan 0.000 0.434 121 E N -0.930 119.172 120.200 -0.163 0.000 2.371 121 E HA -0.064 4.201 4.350 -0.142 0.000 0.194 121 E C 1.738 178.309 176.600 -0.048 0.000 1.012 121 E CA 0.697 57.021 56.400 -0.126 0.000 0.860 121 E CB 0.049 29.666 29.700 -0.137 0.000 0.811 121 E HN 0.477 nan 8.360 nan 0.000 0.502 122 H N -0.510 118.432 119.070 -0.213 0.000 2.506 122 H HA 0.397 4.864 4.556 -0.149 0.000 0.289 122 H C -0.080 175.127 175.328 -0.202 0.000 1.009 122 H CA 0.375 56.234 56.048 -0.316 0.000 1.303 122 H CB 0.700 30.249 29.762 -0.355 0.000 1.453 122 H HN 0.088 nan 8.280 nan 0.000 0.526 123 A N 0.808 123.556 122.820 -0.119 0.000 2.566 123 A HA 0.377 4.612 4.320 -0.142 0.000 0.297 123 A C -1.244 176.274 177.584 -0.109 0.000 1.059 123 A CA -0.736 51.217 52.037 -0.139 0.000 0.691 123 A CB 0.865 19.706 19.000 -0.266 0.000 1.282 123 A HN 0.228 nan 8.150 nan 0.000 0.401 124 L N 1.614 122.793 121.223 -0.073 0.000 2.514 124 L HA 0.373 4.627 4.340 -0.142 0.000 0.280 124 L C 1.670 178.514 176.870 -0.044 0.000 1.223 124 L CA 1.521 56.333 54.840 -0.046 0.000 0.864 124 L CB 0.267 42.329 42.059 0.006 0.000 1.118 124 L HN 1.636 nan 8.230 nan 0.000 0.494 125 G N 2.361 111.145 108.800 -0.028 0.000 2.212 125 G HA2 -0.308 3.566 3.960 -0.142 0.000 0.266 125 G HA3 -0.308 3.566 3.960 -0.142 0.000 0.266 125 G C -0.379 174.490 174.900 -0.051 0.000 0.978 125 G CA 0.313 45.395 45.100 -0.031 0.000 0.632 125 G HN 0.463 nan 8.290 nan 0.000 0.537 126 L N 0.878 122.058 121.223 -0.073 0.000 2.296 126 L HA 0.861 5.116 4.340 -0.142 0.000 0.286 126 L C 0.248 177.073 176.870 -0.074 0.000 1.023 126 L CA -1.015 53.774 54.840 -0.084 0.000 0.812 126 L CB 1.128 43.115 42.059 -0.120 0.000 1.223 126 L HN 0.207 nan 8.230 nan 0.000 0.421 127 R N 3.627 124.097 120.500 -0.051 0.000 2.711 127 R HA 0.750 5.005 4.340 -0.142 0.000 0.284 127 R C -1.576 174.726 176.300 0.002 0.000 0.968 127 R CA -0.626 55.477 56.100 0.005 0.000 0.924 127 R CB 1.865 32.224 30.300 0.097 0.000 1.162 127 R HN 0.768 nan 8.270 nan 0.000 0.465 128 C N 3.558 122.902 119.300 0.074 0.000 2.782 128 C HA 0.663 5.037 4.460 -0.142 0.000 0.328 128 C C -1.862 173.222 174.990 0.158 0.000 1.145 128 C CA -0.627 58.421 59.018 0.051 0.000 1.358 128 C CB 0.804 28.553 27.740 0.014 0.000 1.841 128 C HN 0.704 nan 8.230 nan 0.000 0.477 129 L N 4.766 126.032 121.223 0.071 0.000 2.386 129 L HA 0.924 5.178 4.340 -0.142 0.000 0.271 129 L C 0.222 177.122 176.870 0.050 0.000 0.993 129 L CA 0.170 55.074 54.840 0.107 0.000 0.819 129 L CB 1.843 43.881 42.059 -0.035 0.000 1.294 129 L HN 1.014 nan 8.230 nan 0.000 0.414 130 A N 2.185 125.059 122.820 0.089 0.000 2.566 130 A HA 1.028 5.263 4.320 -0.142 0.000 0.292 130 A C -1.562 176.020 177.584 -0.003 0.000 1.112 130 A CA -0.195 51.841 52.037 -0.002 0.000 0.707 130 A CB 1.964 20.926 19.000 -0.063 0.000 1.302 130 A HN 0.858 nan 8.150 nan 0.000 0.409 131 A N -0.206 122.556 122.820 -0.097 0.000 2.520 131 A HA 0.623 4.858 4.320 -0.142 0.000 0.298 131 A C -0.558 176.859 177.584 -0.278 0.000 1.051 131 A CA -0.377 51.595 52.037 -0.108 0.000 0.690 131 A CB 0.675 19.669 19.000 -0.011 0.000 1.281 131 A HN 1.281 nan 8.150 nan 0.000 0.402 132 C N 1.190 120.274 119.300 -0.361 0.000 2.604 132 C HA 0.561 4.935 4.460 -0.142 0.000 0.396 132 C C 0.392 174.964 174.990 -0.697 0.000 1.282 132 C CA 0.079 58.691 59.018 -0.675 0.000 2.292 132 C CB -0.509 26.729 27.740 -0.837 0.000 2.633 132 C HN 0.609 nan 8.230 nan 0.000 0.620 133 I N 2.203 122.286 120.570 -0.811 0.000 2.441 133 I HA 0.468 4.553 4.170 -0.142 0.000 0.295 133 I C -0.687 175.015 176.117 -0.691 0.000 0.994 133 I CA 0.004 60.934 61.300 -0.616 0.000 1.144 133 I CB 0.916 38.514 38.000 -0.671 0.000 1.314 133 I HN 0.460 nan 8.210 nan 0.000 0.445 134 F N 3.394 123.338 119.950 -0.011 0.000 2.508 134 F HA 0.367 4.809 4.527 -0.142 0.000 0.325 134 F C 0.251 176.188 175.800 0.228 0.000 1.090 134 F CA -0.959 57.130 58.000 0.149 0.000 0.945 134 F CB 1.226 40.290 39.000 0.105 0.000 1.156 134 F HN 0.453 nan 8.300 nan 0.000 0.463 135 D N 0.610 121.235 120.400 0.374 0.000 2.478 135 D HA 0.055 4.609 4.640 -0.142 0.000 0.274 135 D C 1.056 177.482 176.300 0.210 0.000 1.234 135 D CA -0.431 53.597 54.000 0.045 0.000 1.069 135 D CB 0.245 40.926 40.800 -0.198 0.000 1.113 135 D HN 0.601 nan 8.370 nan 0.000 0.571 136 E N -0.603 119.699 120.200 0.170 0.000 2.401 136 E HA -0.241 4.024 4.350 -0.142 0.000 0.199 136 E C 0.405 176.897 176.600 -0.181 0.000 1.023 136 E CA 1.109 57.494 56.400 -0.026 0.000 0.859 136 E CB -0.583 29.043 29.700 -0.124 0.000 0.780 136 E HN 0.535 nan 8.360 nan 0.000 0.523 137 H N 1.165 120.328 119.070 0.156 0.000 2.507 137 H HA 0.329 4.800 4.556 -0.143 0.000 0.294 137 H C 0.143 175.557 175.328 0.143 0.000 1.064 137 H CA -0.106 56.018 56.048 0.126 0.000 1.138 137 H CB 0.042 29.876 29.762 0.119 0.000 1.515 137 H HN 0.116 nan 8.280 nan 0.000 0.547 138 R N 1.062 121.688 120.500 0.211 0.000 3.591 138 R HA -0.147 4.108 4.340 -0.142 0.000 0.268 138 R C -0.548 175.974 176.300 0.370 0.000 1.102 138 R CA 0.552 56.765 56.100 0.189 0.000 0.732 138 R CB -1.005 29.310 30.300 0.026 0.000 1.117 138 R HN 0.368 nan 8.270 nan 0.000 0.472 139 E N 1.090 121.553 120.200 0.438 0.000 2.216 139 E HA 0.220 4.484 4.350 -0.142 0.000 0.279 139 E C -2.180 174.696 176.600 0.461 0.000 0.997 139 E CA -2.222 54.433 56.400 0.425 0.000 0.817 139 E CB 1.278 31.173 29.700 0.325 0.000 1.096 139 E HN 0.017 nan 8.360 nan 0.000 0.393 140 P HA 0.085 nan 4.420 nan 0.000 0.277 140 P C -0.063 177.353 177.300 0.194 0.000 1.354 140 P CA -0.088 62.993 63.100 -0.031 0.000 0.891 140 P CB -0.541 31.140 31.700 -0.032 0.000 1.058 141 F N 2.089 122.018 119.950 -0.035 0.000 2.664 141 F HA 0.712 5.157 4.527 -0.137 0.000 0.303 141 F C 0.087 175.901 175.800 0.024 0.000 1.092 141 F CA -0.737 57.254 58.000 -0.014 0.000 1.305 141 F CB 0.387 39.282 39.000 -0.176 0.000 1.054 141 F HN 0.299 nan 8.300 nan 0.000 0.565 142 A N 0.620 123.173 122.820 -0.445 0.000 2.566 142 A HA 0.871 5.105 4.320 -0.142 0.000 0.290 142 A C -1.682 175.620 177.584 -0.470 0.000 1.071 142 A CA -0.432 51.380 52.037 -0.374 0.000 0.658 142 A CB 0.602 19.093 19.000 -0.848 0.000 1.285 142 A HN 0.951 nan 8.150 nan 0.000 0.427 143 A N -0.060 122.519 122.820 -0.401 0.000 2.547 143 A HA 0.749 4.984 4.320 -0.142 0.000 0.297 143 A C -1.271 176.142 177.584 -0.286 0.000 1.056 143 A CA -0.114 51.600 52.037 -0.538 0.000 0.688 143 A CB 0.962 19.441 19.000 -0.868 0.000 1.282 143 A HN 1.942 nan 8.150 nan 0.000 0.400 144 I N 1.736 122.161 120.570 -0.242 0.000 2.530 144 I HA 0.775 4.860 4.170 -0.142 0.000 0.297 144 I C 0.078 176.125 176.117 -0.117 0.000 1.011 144 I CA -0.037 61.176 61.300 -0.145 0.000 1.107 144 I CB 2.045 39.973 38.000 -0.120 0.000 1.285 144 I HN 0.950 nan 8.210 nan 0.000 0.436 145 S N 6.654 122.307 115.700 -0.078 0.000 2.685 145 S HA 0.700 5.085 4.470 -0.142 0.000 0.282 145 S C -0.989 173.584 174.600 -0.044 0.000 1.159 145 S CA -0.796 57.370 58.200 -0.056 0.000 0.833 145 S CB 1.733 64.904 63.200 -0.048 0.000 1.151 145 S HN 0.534 nan 8.310 nan 0.000 0.485 146 I N 1.260 121.803 120.570 -0.046 0.000 2.499 146 I HA 0.511 4.596 4.170 -0.142 0.000 0.288 146 I C -0.893 175.173 176.117 -0.084 0.000 1.048 146 I CA -0.269 60.994 61.300 -0.061 0.000 1.062 146 I CB 2.332 40.292 38.000 -0.067 0.000 1.238 146 I HN 0.681 nan 8.210 nan 0.000 0.426 147 S N 3.320 118.971 115.700 -0.081 0.000 2.532 147 S HA 0.920 5.305 4.470 -0.142 0.000 0.299 147 S C -0.248 174.293 174.600 -0.098 0.000 1.105 147 S CA -0.686 57.465 58.200 -0.082 0.000 1.018 147 S CB 2.128 65.296 63.200 -0.053 0.000 1.021 147 S HN 0.893 nan 8.310 nan 0.000 0.483 148 G N 2.323 111.052 108.800 -0.118 0.000 2.559 148 G HA2 0.654 4.529 3.960 -0.142 0.000 0.291 148 G HA3 0.654 4.529 3.960 -0.142 0.000 0.291 148 G C -3.534 171.299 174.900 -0.111 0.000 1.424 148 G CA -1.021 44.008 45.100 -0.118 0.000 0.786 148 G HN 0.414 nan 8.290 nan 0.000 0.485 149 P HA 0.220 nan 4.420 nan 0.000 0.274 149 P C 1.204 178.459 177.300 -0.076 0.000 1.231 149 P CA -0.436 62.613 63.100 -0.084 0.000 0.790 149 P CB 1.185 32.833 31.700 -0.086 0.000 0.951 150 I N -0.081 120.462 120.570 -0.046 0.000 3.001 150 I HA -0.141 3.943 4.170 -0.142 0.000 0.268 150 I C 1.742 177.848 176.117 -0.019 0.000 1.267 150 I CA 1.124 62.413 61.300 -0.020 0.000 1.472 150 I CB -1.023 36.979 38.000 0.003 0.000 1.089 150 I HN 0.183 nan 8.210 nan 0.000 0.468 151 S N 1.579 117.257 115.700 -0.037 0.000 2.428 151 S HA -0.007 4.378 4.470 -0.142 0.000 0.230 151 S C 2.028 176.604 174.600 -0.039 0.000 1.014 151 S CA 0.492 58.671 58.200 -0.035 0.000 0.957 151 S CB -0.287 62.886 63.200 -0.046 0.000 0.784 151 S HN 0.612 nan 8.310 nan 0.000 0.499 152 R N 0.033 120.496 120.500 -0.061 0.000 2.257 152 R HA 0.436 4.690 4.340 -0.142 0.000 0.195 152 R C 0.317 176.628 176.300 0.018 0.000 0.921 152 R CA 0.141 56.218 56.100 -0.038 0.000 1.069 152 R CB 0.161 30.395 30.300 -0.110 0.000 1.115 152 R HN 0.367 nan 8.270 nan 0.000 0.571 153 I N 3.833 124.363 120.570 -0.066 0.000 2.212 153 I HA 0.028 4.112 4.170 -0.142 0.000 0.285 153 I C 0.437 176.562 176.117 0.013 0.000 1.116 153 I CA -0.174 61.050 61.300 -0.127 0.000 1.644 153 I CB -0.155 37.648 38.000 -0.328 0.000 1.485 153 I HN 0.142 nan 8.210 nan 0.000 0.728 154 T N -1.849 112.757 114.554 0.088 0.000 2.860 154 T HA 0.086 4.350 4.350 -0.142 0.000 0.299 154 T C 1.026 175.780 174.700 0.090 0.000 1.045 154 T CA -0.634 61.514 62.100 0.079 0.000 1.071 154 T CB 1.444 70.351 68.868 0.066 0.000 0.985 154 T HN 0.271 nan 8.240 nan 0.000 0.537 155 D N 1.014 121.463 120.400 0.081 0.000 2.149 155 D HA -0.169 4.385 4.640 -0.142 0.000 0.194 155 D C 1.930 178.260 176.300 0.050 0.000 1.001 155 D CA 1.824 55.870 54.000 0.077 0.000 0.849 155 D CB -0.313 40.532 40.800 0.075 0.000 0.939 155 D HN 0.884 nan 8.370 nan 0.000 0.449 156 D N 0.179 120.605 120.400 0.043 0.000 2.310 156 D HA -0.156 4.399 4.640 -0.142 0.000 0.212 156 D C 1.482 177.790 176.300 0.013 0.000 0.965 156 D CA 0.542 54.556 54.000 0.023 0.000 0.879 156 D CB -0.168 40.642 40.800 0.016 0.000 0.921 156 D HN 0.235 nan 8.370 nan 0.000 0.510 157 R N 0.195 120.728 120.500 0.055 0.000 2.334 157 R HA 0.160 4.414 4.340 -0.142 0.000 0.212 157 R C 2.319 178.706 176.300 0.145 0.000 0.897 157 R CA -0.121 56.015 56.100 0.060 0.000 1.056 157 R CB 0.433 30.837 30.300 0.172 0.000 1.046 157 R HN 0.011 nan 8.270 nan 0.000 0.513 158 V N 1.513 121.470 119.914 0.072 0.000 2.252 158 V HA -0.320 3.715 4.120 -0.142 0.000 0.249 158 V C 2.539 178.546 176.094 -0.146 0.000 1.056 158 V CA 2.658 64.907 62.300 -0.086 0.000 1.022 158 V CB -0.750 30.863 31.823 -0.350 0.000 0.641 158 V HN 0.509 nan 8.190 nan 0.000 0.445 159 T N -1.668 112.826 114.554 -0.100 0.000 2.720 159 T HA -0.300 3.964 4.350 -0.142 0.000 0.268 159 T C 1.775 176.380 174.700 -0.157 0.000 1.037 159 T CA 1.808 63.855 62.100 -0.089 0.000 1.144 159 T CB -0.452 68.408 68.868 -0.012 0.000 0.864 159 T HN 0.615 nan 8.240 nan 0.000 0.444 160 E N -0.000 120.103 120.200 -0.162 0.000 2.110 160 E HA -0.101 4.164 4.350 -0.142 0.000 0.193 160 E C 1.789 178.219 176.600 -0.283 0.000 0.988 160 E CA 0.889 57.152 56.400 -0.229 0.000 0.804 160 E CB -0.193 29.333 29.700 -0.289 0.000 0.745 160 E HN 0.575 nan 8.360 nan 0.000 0.458 161 F N 0.453 120.258 119.950 -0.242 0.000 2.146 161 F HA -0.008 4.614 4.527 0.159 0.000 0.298 161 F C 2.433 177.987 175.800 -0.409 0.000 1.096 161 F CA 1.359 59.198 58.000 -0.268 0.000 1.275 161 F CB -0.833 38.015 39.000 -0.253 0.000 1.008 161 F HN 0.116 nan 8.300 nan 0.000 0.480 162 G N -0.311 108.176 108.800 -0.522 0.000 2.421 162 G HA2 -0.067 3.808 3.960 -0.142 0.000 0.216 162 G HA3 -0.067 3.808 3.960 -0.142 0.000 0.216 162 G C 1.194 175.816 174.900 -0.463 0.000 1.171 162 G CA 0.611 45.041 45.100 -1.116 0.000 0.775 162 G HN 0.515 nan 8.290 nan 0.000 0.543 166 I N 1.028 121.594 120.570 -0.007 0.000 2.179 166 I HA -0.222 3.863 4.170 -0.142 0.000 0.242 166 I C 2.297 178.427 176.117 0.021 0.000 1.088 166 I CA 2.476 63.799 61.300 0.038 0.000 1.357 166 I CB -0.253 37.788 38.000 0.067 0.000 1.051 166 I HN 0.318 nan 8.210 nan 0.000 0.409 167 K N 1.244 121.644 120.400 0.001 0.000 2.026 167 K HA -0.195 4.039 4.320 -0.142 0.000 0.208 167 K C 2.226 178.825 176.600 -0.002 0.000 1.048 167 K CA 1.540 57.827 56.287 -0.000 0.000 0.929 167 K CB -0.153 32.339 32.500 -0.014 0.000 0.713 167 K HN 0.278 nan 8.250 nan 0.000 0.439 168 A N 1.140 123.951 122.820 -0.014 0.000 1.883 168 A HA -0.162 4.072 4.320 -0.142 0.000 0.217 168 A C 2.360 179.933 177.584 -0.019 0.000 1.186 168 A CA 2.125 54.150 52.037 -0.020 0.000 0.624 168 A CB -0.990 17.991 19.000 -0.032 0.000 0.822 168 A HN 0.512 nan 8.150 nan 0.000 0.444 169 A N -0.434 122.372 122.820 -0.023 0.000 1.933 169 A HA -0.171 4.063 4.320 -0.142 0.000 0.218 169 A C 2.127 179.721 177.584 0.018 0.000 1.175 169 A CA 2.062 54.079 52.037 -0.032 0.000 0.628 169 A CB -0.435 18.540 19.000 -0.041 0.000 0.814 169 A HN 0.603 nan 8.150 nan 0.000 0.444 170 K N -0.139 120.285 120.400 0.040 0.000 2.057 170 K HA -0.162 4.073 4.320 -0.142 0.000 0.206 170 K C 1.861 178.498 176.600 0.061 0.000 1.050 170 K CA 1.588 57.915 56.287 0.065 0.000 0.935 170 K CB -0.198 32.334 32.500 0.053 0.000 0.715 170 K HN 0.588 nan 8.250 nan 0.000 0.439 171 E N 0.029 120.252 120.200 0.039 0.000 2.110 171 E HA -0.160 4.104 4.350 -0.142 0.000 0.193 171 E C 1.927 178.561 176.600 0.056 0.000 0.988 171 E CA 1.287 57.711 56.400 0.040 0.000 0.804 171 E CB 0.133 29.846 29.700 0.021 0.000 0.745 171 E HN 0.126 nan 8.360 nan 0.000 0.458 172 V N 0.700 120.642 119.914 0.046 0.000 2.323 172 V HA -0.210 3.825 4.120 -0.142 0.000 0.244 172 V C 2.279 178.448 176.094 0.125 0.000 1.041 172 V CA 1.945 64.282 62.300 0.061 0.000 1.025 172 V CB -0.590 31.231 31.823 -0.004 0.000 0.656 172 V HN 0.303 nan 8.190 nan 0.000 0.451 173 T N 0.797 115.421 114.554 0.117 0.000 2.665 173 T HA -0.199 4.065 4.350 -0.142 0.000 0.268 173 T C 1.893 176.731 174.700 0.230 0.000 1.035 173 T CA 1.830 64.052 62.100 0.204 0.000 1.151 173 T CB -0.369 68.632 68.868 0.222 0.000 0.862 173 T HN 0.288 nan 8.240 nan 0.000 0.438 174 L N 0.664 121.979 121.223 0.153 0.000 2.046 174 L HA -0.104 4.151 4.340 -0.142 0.000 0.208 174 L C 3.009 179.950 176.870 0.118 0.000 1.077 174 L CA 1.246 56.158 54.840 0.120 0.000 0.747 174 L CB -0.655 41.450 42.059 0.077 0.000 0.896 174 L HN 0.240 nan 8.230 nan 0.000 0.432 175 A N -0.767 122.128 122.820 0.124 0.000 1.933 175 A HA -0.279 3.956 4.320 -0.142 0.000 0.218 175 A C 2.203 179.866 177.584 0.131 0.000 1.175 175 A CA 1.536 53.638 52.037 0.108 0.000 0.628 175 A CB -0.841 18.221 19.000 0.104 0.000 0.814 175 A HN 0.501 nan 8.150 nan 0.000 0.444 176 Y N 0.739 121.097 120.300 0.097 0.000 2.200 176 Y HA -0.014 4.451 4.550 -0.142 0.000 0.290 176 Y C 2.364 178.301 175.900 0.061 0.000 1.137 176 Y CA 1.427 59.589 58.100 0.103 0.000 1.163 176 Y CB -0.657 37.920 38.460 0.195 0.000 0.988 176 Y HN 0.218 nan 8.280 nan 0.000 0.518 177 G N 0.091 108.967 108.800 0.126 0.000 2.443 177 G HA2 -0.071 3.804 3.960 -0.142 0.000 0.219 177 G HA3 -0.071 3.804 3.960 -0.142 0.000 0.219 177 G C 1.158 176.021 174.900 -0.063 0.000 1.131 177 G CA 0.465 45.577 45.100 0.019 0.000 0.775 177 G HN 0.663 nan 8.290 nan 0.000 0.547 180 R N 0.000 120.423 120.500 -0.128 0.000 2.786 180 R HA 0.000 4.255 4.340 -0.142 0.000 0.208 180 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 180 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535