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 1ou0_1_A DATA FIRST_RESID 17 DATA SEQUENCE SLAAIDSXID PDISGPXRHI VVKAIHAAGD FAIAPLIRYS DGFFKSXLAK DATA SEQUENCE LKEGCTIICD SEXVRAGIYS RPVLERNRVV CYLNDVRSKE XADVNGITRS DATA SEQUENCE AAGIRIAXQD HRNSVIVIGN APTALLEAXR XIEENGWYDI PIVGIPVGFI DATA SEQUENCE NASKAKEGLV SSHIEYISVE GHRGGSPIAA SIVNGFGRFL 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.660 174.600 0.100 0.000 1.055 17 S CA 0.000 58.283 58.200 0.138 0.000 1.107 17 S CB 0.000 63.279 63.200 0.132 0.000 0.593 18 L N 2.477 123.723 121.223 0.038 0.000 2.265 18 L HA 0.050 4.390 4.340 0.000 0.000 0.215 18 L C 2.648 179.504 176.870 -0.023 0.000 1.117 18 L CA 1.396 56.229 54.840 -0.011 0.000 0.782 18 L CB -0.481 41.550 42.059 -0.047 0.000 0.914 18 L HN 0.565 nan 8.230 nan 0.000 0.441 19 A N -0.174 122.641 122.820 -0.008 0.000 1.930 19 A HA 0.003 4.323 4.320 0.000 0.000 0.215 19 A C 2.519 180.076 177.584 -0.044 0.000 1.176 19 A CA 1.274 53.299 52.037 -0.019 0.000 0.632 19 A CB -0.384 18.615 19.000 -0.001 0.000 0.819 19 A HN 0.357 nan 8.150 nan 0.000 0.445 20 A N 0.026 122.824 122.820 -0.036 0.000 1.929 20 A HA 0.030 4.350 4.320 0.000 0.000 0.216 20 A C 2.073 179.443 177.584 -0.357 0.000 1.176 20 A CA 1.247 53.224 52.037 -0.100 0.000 0.628 20 A CB -0.524 18.519 19.000 0.070 0.000 0.816 20 A HN 0.467 nan 8.150 nan 0.000 0.444 21 I N -0.195 120.153 120.570 -0.371 0.000 2.142 21 I HA -0.256 3.914 4.170 0.000 0.000 0.240 21 I C 2.267 178.219 176.117 -0.274 0.000 1.078 21 I CA 2.022 63.037 61.300 -0.475 0.000 1.343 21 I CB -0.462 37.423 38.000 -0.191 0.000 1.046 21 I HN 0.356 nan 8.210 nan 0.000 0.405 22 D N 0.877 121.187 120.400 -0.150 0.000 2.265 22 D HA -0.110 4.530 4.640 0.000 0.000 0.208 22 D C 1.308 177.552 176.300 -0.093 0.000 0.977 22 D CA 0.729 54.673 54.000 -0.093 0.000 0.871 22 D CB 0.097 40.865 40.800 -0.053 0.000 0.925 22 D HN 0.398 nan 8.370 nan 0.000 0.485 26 D N 7.792 128.184 120.400 -0.014 0.000 2.581 26 D HA 0.001 4.641 4.640 0.000 0.000 0.238 26 D C -1.612 174.682 176.300 -0.009 0.000 1.145 26 D CA -0.582 53.411 54.000 -0.011 0.000 0.866 26 D CB 1.479 42.274 40.800 -0.009 0.000 1.151 26 D HN 0.217 nan 8.370 nan 0.000 0.500 27 P HA -0.121 nan 4.420 nan 0.000 0.220 27 P C 0.720 178.015 177.300 -0.009 0.000 1.144 27 P CA 0.779 63.872 63.100 -0.012 0.000 0.800 27 P CB 0.281 31.974 31.700 -0.012 0.000 0.772 28 D N -0.845 119.551 120.400 -0.007 0.000 2.269 28 D HA -0.019 4.621 4.640 0.000 0.000 0.208 28 D C 0.824 177.125 176.300 0.002 0.000 0.963 28 D CA 0.585 54.581 54.000 -0.006 0.000 0.864 28 D CB -0.059 40.736 40.800 -0.010 0.000 0.936 28 D HN 0.251 nan 8.370 nan 0.000 0.505 29 I N 1.429 122.006 120.570 0.012 0.000 2.357 29 I HA -0.020 4.150 4.170 0.000 0.000 0.300 29 I C 0.624 176.749 176.117 0.013 0.000 1.159 29 I CA 0.088 61.412 61.300 0.040 0.000 1.339 29 I CB 0.346 38.387 38.000 0.069 0.000 1.458 29 I HN -0.204 nan 8.210 nan 0.000 0.577 30 S N 4.064 119.761 115.700 -0.005 0.000 2.689 30 S HA 0.931 5.401 4.470 0.000 0.000 0.306 30 S C 0.072 174.620 174.600 -0.086 0.000 1.104 30 S CA 0.359 58.537 58.200 -0.037 0.000 0.973 30 S CB 1.700 64.880 63.200 -0.033 0.000 1.121 30 S HN 0.964 nan 8.310 nan 0.000 0.523 31 G N 2.162 110.890 108.800 -0.119 0.000 2.660 31 G HA2 -0.093 3.867 3.960 0.000 0.000 0.247 31 G HA3 -0.093 3.867 3.960 0.000 0.000 0.247 31 G C -2.998 171.719 174.900 -0.306 0.000 1.328 31 G CA -0.620 44.345 45.100 -0.225 0.000 0.884 31 G HN 0.739 nan 8.290 nan 0.000 0.531 35 H N 1.210 120.264 119.070 -0.027 0.000 2.363 35 H HA 0.096 4.652 4.556 0.000 0.000 0.301 35 H C 1.784 177.123 175.328 0.018 0.000 1.074 35 H CA 2.168 58.227 56.048 0.019 0.000 1.354 35 H CB 0.144 29.968 29.762 0.103 0.000 1.397 35 H HN 0.131 nan 8.280 nan 0.000 0.516 36 I N 0.222 120.704 120.570 -0.148 0.000 2.179 36 I HA -0.216 3.954 4.170 0.000 0.000 0.242 36 I C 2.484 178.537 176.117 -0.106 0.000 1.088 36 I CA 0.875 62.072 61.300 -0.171 0.000 1.357 36 I CB -1.207 36.743 38.000 -0.083 0.000 1.051 36 I HN 0.215 nan 8.210 nan 0.000 0.409 37 V N 1.354 121.232 119.914 -0.059 0.000 2.332 37 V HA -0.222 3.898 4.120 0.000 0.000 0.248 37 V C 2.758 178.848 176.094 -0.006 0.000 1.055 37 V CA 1.821 64.119 62.300 -0.003 0.000 1.038 37 V CB -0.898 30.947 31.823 0.037 0.000 0.651 37 V HN 0.439 nan 8.190 nan 0.000 0.450 38 V N -1.735 118.160 119.914 -0.032 0.000 2.515 38 V HA -0.191 3.929 4.120 0.000 0.000 0.250 38 V C 2.254 178.356 176.094 0.013 0.000 1.058 38 V CA 1.800 64.093 62.300 -0.011 0.000 1.064 38 V CB -0.826 30.991 31.823 -0.010 0.000 0.675 38 V HN 0.465 nan 8.190 nan 0.000 0.461 39 K N 1.001 121.360 120.400 -0.068 0.000 2.057 39 K HA 0.039 4.359 4.320 0.000 0.000 0.206 39 K C 2.485 179.126 176.600 0.067 0.000 1.050 39 K CA 1.443 57.725 56.287 -0.008 0.000 0.935 39 K CB -0.500 31.923 32.500 -0.129 0.000 0.715 39 K HN 0.602 nan 8.250 nan 0.000 0.439 40 A N 1.826 124.668 122.820 0.037 0.000 1.858 40 A HA -0.163 4.158 4.320 0.000 0.000 0.216 40 A C 2.151 179.781 177.584 0.077 0.000 1.190 40 A CA 1.338 53.409 52.037 0.056 0.000 0.617 40 A CB -0.654 18.377 19.000 0.051 0.000 0.827 40 A HN 0.163 nan 8.150 nan 0.000 0.443 41 I N -1.267 119.359 120.570 0.093 0.000 2.163 41 I HA -0.303 3.867 4.170 0.000 0.000 0.243 41 I C 2.568 178.792 176.117 0.178 0.000 1.085 41 I CA 1.988 63.367 61.300 0.132 0.000 1.347 41 I CB -0.533 37.536 38.000 0.115 0.000 1.044 41 I HN 0.580 nan 8.210 nan 0.000 0.408 42 H N 1.197 120.320 119.070 0.087 0.000 2.353 42 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 42 H C 2.108 177.486 175.328 0.083 0.000 1.090 42 H CA 1.749 57.856 56.048 0.098 0.000 1.327 42 H CB -0.031 29.774 29.762 0.072 0.000 1.383 42 H HN 0.294 nan 8.280 nan 0.000 0.508 43 A N 0.417 123.206 122.820 -0.051 0.000 1.969 43 A HA 0.075 4.395 4.320 0.000 0.000 0.218 43 A C 2.479 180.024 177.584 -0.066 0.000 1.169 43 A CA 1.319 53.299 52.037 -0.095 0.000 0.635 43 A CB -0.997 18.010 19.000 0.011 0.000 0.810 43 A HN 0.581 nan 8.150 nan 0.000 0.445 44 A N -1.397 121.417 122.820 -0.010 0.000 2.119 44 A HA 0.378 4.698 4.320 0.000 0.000 0.216 44 A C 1.892 179.473 177.584 -0.005 0.000 1.152 44 A CA 1.210 53.252 52.037 0.007 0.000 0.708 44 A CB -1.066 17.959 19.000 0.042 0.000 0.805 44 A HN 1.812 nan 8.150 nan 0.000 0.460 45 G N -0.481 108.307 108.800 -0.019 0.000 2.321 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.287 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.287 45 G C -0.186 174.697 174.900 -0.029 0.000 1.018 45 G CA 0.847 45.929 45.100 -0.029 0.000 0.855 45 G HN 0.841 nan 8.290 nan 0.000 0.507 46 D N -1.910 118.519 120.400 0.048 0.000 2.891 46 D HA 0.408 5.048 4.640 0.000 0.000 0.224 46 D C 0.877 177.314 176.300 0.228 0.000 1.321 46 D CA -0.838 53.178 54.000 0.027 0.000 0.929 46 D CB 0.260 41.071 40.800 0.017 0.000 1.551 46 D HN -0.030 nan 8.370 nan 0.000 0.574 47 F N 1.841 121.808 119.950 0.028 0.000 2.502 47 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 47 F C 2.328 178.143 175.800 0.024 0.000 1.111 47 F CA 0.255 58.272 58.000 0.029 0.000 1.445 47 F CB 0.146 39.163 39.000 0.028 0.000 1.081 47 F HN 0.464 nan 8.300 nan 0.000 0.558 48 A N 1.495 124.430 122.820 0.193 0.000 1.972 48 A HA -0.186 4.134 4.320 0.000 0.000 0.219 48 A C 2.025 179.664 177.584 0.090 0.000 1.169 48 A CA 1.547 53.652 52.037 0.114 0.000 0.635 48 A CB -1.042 18.000 19.000 0.070 0.000 0.810 48 A HN 0.594 nan 8.150 nan 0.000 0.446 49 I N -3.466 117.161 120.570 0.095 0.000 3.291 49 I HA 0.193 4.363 4.170 0.000 0.000 0.279 49 I C 2.090 178.250 176.117 0.071 0.000 1.294 49 I CA 0.835 62.178 61.300 0.072 0.000 1.428 49 I CB -0.339 37.701 38.000 0.068 0.000 1.070 49 I HN 0.151 nan 8.210 nan 0.000 0.478 50 A N 3.235 126.104 122.820 0.082 0.000 1.873 50 A HA -0.105 4.215 4.320 0.000 0.000 0.218 50 A C 0.364 177.973 177.584 0.041 0.000 1.193 50 A CA 2.119 54.190 52.037 0.056 0.000 0.629 50 A CB -2.169 16.852 19.000 0.035 0.000 0.826 50 A HN 0.531 nan 8.150 nan 0.000 0.447 51 P HA 0.083 nan 4.420 nan 0.000 0.249 51 P C 0.778 178.089 177.300 0.018 0.000 1.229 51 P CA 0.550 63.662 63.100 0.020 0.000 0.788 51 P CB 0.037 31.748 31.700 0.017 0.000 1.072 52 L N -0.939 120.301 121.223 0.028 0.000 2.585 52 L HA 0.238 4.579 4.340 0.000 0.000 0.226 52 L C 1.288 178.180 176.870 0.037 0.000 1.113 52 L CA -0.234 54.620 54.840 0.025 0.000 0.876 52 L CB -0.075 41.998 42.059 0.023 0.000 1.072 52 L HN -0.151 nan 8.230 nan 0.000 0.468 53 I N 0.996 121.596 120.570 0.050 0.000 2.556 53 I HA 0.077 4.247 4.170 0.000 0.000 0.284 53 I C 0.264 176.419 176.117 0.065 0.000 1.114 53 I CA 0.402 61.748 61.300 0.077 0.000 1.418 53 I CB 0.540 38.603 38.000 0.106 0.000 1.394 53 I HN 0.162 nan 8.210 nan 0.000 0.552 54 R N 5.450 126.003 120.500 0.088 0.000 2.725 54 R HA 0.632 4.972 4.340 0.000 0.000 0.277 54 R C -1.699 174.606 176.300 0.007 0.000 0.987 54 R CA -0.751 55.358 56.100 0.015 0.000 0.901 54 R CB 2.532 32.887 30.300 0.092 0.000 1.207 54 R HN 0.575 nan 8.270 nan 0.000 0.463 55 Y N -1.904 118.244 120.300 -0.254 0.000 2.624 55 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 55 Y C -0.723 174.880 175.900 -0.494 0.000 1.155 55 Y CA -1.345 56.354 58.100 -0.668 0.000 1.046 55 Y CB 0.866 39.034 38.460 -0.486 0.000 1.316 55 Y HN 0.564 nan 8.280 nan 0.000 0.457 56 S N 0.106 115.543 115.700 -0.439 0.000 2.603 56 S HA 0.155 4.625 4.470 0.000 0.000 0.268 56 S C 0.113 174.815 174.600 0.171 0.000 1.317 56 S CA -0.144 58.015 58.200 -0.067 0.000 1.012 56 S CB 0.971 64.188 63.200 0.029 0.000 0.926 56 S HN 0.713 nan 8.310 nan 0.000 0.539 57 D N 2.124 122.605 120.400 0.136 0.000 2.182 57 D HA -0.039 4.601 4.640 0.000 0.000 0.201 57 D C 1.690 178.108 176.300 0.195 0.000 0.986 57 D CA 1.600 55.698 54.000 0.163 0.000 0.847 57 D CB -0.664 40.196 40.800 0.100 0.000 0.942 57 D HN 0.812 nan 8.370 nan 0.000 0.467 58 G N -0.629 108.280 108.800 0.181 0.000 3.141 58 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 58 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 58 G C 1.038 176.048 174.900 0.183 0.000 1.170 58 G CA -0.420 44.777 45.100 0.160 0.000 0.769 58 G HN 0.116 nan 8.290 nan 0.000 0.546 59 F N 0.975 120.985 119.950 0.099 0.000 2.075 59 F HA 0.004 4.531 4.527 0.000 0.000 0.297 59 F C 2.034 177.898 175.800 0.106 0.000 1.113 59 F CA 1.145 59.188 58.000 0.071 0.000 1.218 59 F CB -0.299 38.724 39.000 0.039 0.000 0.984 59 F HN 0.170 nan 8.300 nan 0.000 0.472 60 F N 1.445 121.359 119.950 -0.061 0.000 2.069 60 F HA -0.217 4.310 4.527 0.000 0.000 0.298 60 F C 2.562 178.297 175.800 -0.108 0.000 1.113 60 F CA 2.476 60.414 58.000 -0.104 0.000 1.214 60 F CB -0.794 38.156 39.000 -0.084 0.000 0.978 60 F HN -0.005 nan 8.300 nan 0.000 0.474 61 K N 0.212 120.556 120.400 -0.094 0.000 2.032 61 K HA -0.138 4.182 4.320 0.000 0.000 0.209 61 K C 1.604 178.062 176.600 -0.237 0.000 1.048 61 K CA 1.074 57.267 56.287 -0.157 0.000 0.927 61 K CB -0.529 31.973 32.500 0.005 0.000 0.712 61 K HN 0.312 nan 8.250 nan 0.000 0.441 65 A N 0.603 123.281 122.820 -0.238 0.000 1.865 65 A HA -0.174 4.146 4.320 0.000 0.000 0.217 65 A C 2.072 179.571 177.584 -0.142 0.000 1.191 65 A CA 2.128 54.073 52.037 -0.153 0.000 0.623 65 A CB -0.467 18.456 19.000 -0.129 0.000 0.826 65 A HN 0.372 nan 8.150 nan 0.000 0.444 66 K N -0.311 119.982 120.400 -0.178 0.000 2.009 66 K HA -0.080 4.240 4.320 0.000 0.000 0.210 66 K C 1.981 178.494 176.600 -0.144 0.000 1.049 66 K CA 1.472 57.665 56.287 -0.156 0.000 0.929 66 K CB -0.690 31.702 32.500 -0.181 0.000 0.714 66 K HN 0.568 nan 8.250 nan 0.000 0.440 67 L N 0.756 121.870 121.223 -0.182 0.000 2.141 67 L HA -0.145 4.195 4.340 0.000 0.000 0.209 67 L C 2.559 179.385 176.870 -0.074 0.000 1.094 67 L CA 1.119 55.879 54.840 -0.133 0.000 0.763 67 L CB -0.332 41.631 42.059 -0.160 0.000 0.908 67 L HN 0.171 nan 8.230 nan 0.000 0.437 68 K N 0.443 120.800 120.400 -0.071 0.000 2.001 68 K HA -0.157 4.163 4.320 0.000 0.000 0.208 68 K C 1.942 178.520 176.600 -0.037 0.000 1.048 68 K CA 1.417 57.682 56.287 -0.037 0.000 0.932 68 K CB 0.041 32.520 32.500 -0.035 0.000 0.715 68 K HN 0.248 nan 8.250 nan 0.000 0.437 69 E N -0.461 119.708 120.200 -0.052 0.000 2.418 69 E HA 0.015 4.365 4.350 0.000 0.000 0.197 69 E C 0.032 176.606 176.600 -0.043 0.000 1.026 69 E CA 0.355 56.728 56.400 -0.045 0.000 0.862 69 E CB 0.308 29.977 29.700 -0.051 0.000 0.799 69 E HN 0.438 nan 8.360 nan 0.000 0.518 70 G N 0.708 109.477 108.800 -0.051 0.000 3.399 70 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 70 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 70 G C -0.139 174.729 174.900 -0.053 0.000 0.952 70 G CA -0.417 44.655 45.100 -0.047 0.000 0.793 70 G HN 0.397 nan 8.290 nan 0.000 0.492 71 C N 0.036 119.298 119.300 -0.062 0.000 3.275 71 C HA 0.962 5.422 4.460 0.000 0.000 0.373 71 C C 0.486 175.433 174.990 -0.072 0.000 1.934 71 C CA -0.082 58.897 59.018 -0.066 0.000 1.228 71 C CB 1.471 29.160 27.740 -0.083 0.000 2.317 71 C HN 1.296 nan 8.230 nan 0.000 0.437 72 T N 1.577 116.079 114.554 -0.086 0.000 2.767 72 T HA 0.550 4.900 4.350 0.000 0.000 0.284 72 T C -0.350 174.281 174.700 -0.114 0.000 0.973 72 T CA 0.099 62.115 62.100 -0.139 0.000 0.996 72 T CB 0.457 69.169 68.868 -0.260 0.000 0.927 72 T HN 0.526 nan 8.240 nan 0.000 0.456 73 I N 4.380 124.890 120.570 -0.099 0.000 2.287 73 I HA 0.312 4.482 4.170 0.000 0.000 0.290 73 I C 0.058 176.145 176.117 -0.050 0.000 1.069 73 I CA -0.433 60.825 61.300 -0.070 0.000 1.237 73 I CB 0.444 38.408 38.000 -0.060 0.000 1.418 73 I HN 0.464 nan 8.210 nan 0.000 0.481 74 I N 5.927 126.477 120.570 -0.033 0.000 2.352 74 I HA 0.187 4.357 4.170 0.000 0.000 0.290 74 I C -0.164 175.968 176.117 0.024 0.000 1.036 74 I CA -0.117 61.184 61.300 0.001 0.000 1.336 74 I CB 0.704 38.705 38.000 0.001 0.000 1.407 74 I HN 0.558 nan 8.210 nan 0.000 0.497 75 C N 4.870 124.197 119.300 0.044 0.000 2.435 75 C HA 0.224 4.684 4.460 0.000 0.000 0.333 75 C C 1.429 176.453 174.990 0.055 0.000 1.202 75 C CA -0.666 58.377 59.018 0.042 0.000 1.830 75 C CB 1.342 29.102 27.740 0.034 0.000 2.326 75 C HN 0.800 nan 8.230 nan 0.000 0.507 76 D N 0.822 121.248 120.400 0.043 0.000 2.323 76 D HA -0.037 4.603 4.640 0.000 0.000 0.209 76 D C 0.617 176.941 176.300 0.040 0.000 0.973 76 D CA 0.728 54.754 54.000 0.043 0.000 0.874 76 D CB 0.124 40.942 40.800 0.031 0.000 0.930 76 D HN 0.598 nan 8.370 nan 0.000 0.521 77 S N -1.142 114.578 115.700 0.034 0.000 2.588 77 S HA 0.408 4.878 4.470 0.000 0.000 0.275 77 S C -0.206 174.409 174.600 0.025 0.000 1.130 77 S CA -0.922 57.294 58.200 0.027 0.000 0.855 77 S CB 2.784 65.996 63.200 0.019 0.000 1.116 77 S HN -0.115 nan 8.310 nan 0.000 0.472 81 R N 1.544 122.058 120.500 0.023 0.000 2.096 81 R HA -0.045 4.295 4.340 0.000 0.000 0.235 81 R C 2.000 178.318 176.300 0.029 0.000 1.127 81 R CA 2.057 58.169 56.100 0.020 0.000 0.968 81 R CB -0.216 30.094 30.300 0.017 0.000 0.861 81 R HN 0.542 nan 8.270 nan 0.000 0.440 82 A N -0.279 122.563 122.820 0.037 0.000 2.066 82 A HA 0.051 4.371 4.320 0.000 0.000 0.218 82 A C 2.079 179.717 177.584 0.090 0.000 1.157 82 A CA 1.166 53.235 52.037 0.054 0.000 0.670 82 A CB -0.486 18.541 19.000 0.044 0.000 0.804 82 A HN 0.556 nan 8.150 nan 0.000 0.453 83 G N -0.625 108.222 108.800 0.077 0.000 2.712 83 G HA2 0.226 4.186 3.960 0.000 0.000 0.212 83 G HA3 0.226 4.186 3.960 0.000 0.000 0.212 83 G C 0.541 175.472 174.900 0.052 0.000 1.142 83 G CA 0.001 45.166 45.100 0.107 0.000 0.789 83 G HN 0.433 nan 8.290 nan 0.000 0.535 84 I N 1.543 122.112 120.570 -0.001 0.000 2.308 84 I HA 0.205 4.375 4.170 0.000 0.000 0.293 84 I C 0.395 176.483 176.117 -0.049 0.000 1.078 84 I CA -0.690 60.544 61.300 -0.110 0.000 1.292 84 I CB 0.830 38.795 38.000 -0.059 0.000 1.423 84 I HN 0.334 nan 8.210 nan 0.000 0.493 85 Y N 3.022 123.343 120.300 0.034 0.000 2.499 85 Y HA 0.306 4.856 4.550 0.000 0.000 0.253 85 Y C 0.950 176.867 175.900 0.030 0.000 1.105 85 Y CA -0.873 57.243 58.100 0.028 0.000 1.240 85 Y CB -0.545 37.931 38.460 0.026 0.000 1.289 85 Y HN 0.389 nan 8.280 nan 0.000 0.534 86 S N 3.505 119.123 115.700 -0.136 0.000 2.596 86 S HA -0.036 4.434 4.470 0.000 0.000 0.298 86 S C 1.716 176.360 174.600 0.074 0.000 1.255 86 S CA -0.140 58.079 58.200 0.032 0.000 1.083 86 S CB 0.396 63.566 63.200 -0.050 0.000 0.837 86 S HN 0.601 nan 8.310 nan 0.000 0.499 87 R N 5.855 126.419 120.500 0.106 0.000 2.083 87 R HA -0.066 4.274 4.340 0.000 0.000 0.237 87 R C -1.179 175.145 176.300 0.041 0.000 1.137 87 R CA 2.141 58.282 56.100 0.069 0.000 0.951 87 R CB -1.903 28.434 30.300 0.062 0.000 0.851 87 R HN 0.530 nan 8.270 nan 0.000 0.434 88 P HA -0.083 nan 4.420 nan 0.000 0.218 88 P C 1.568 178.882 177.300 0.023 0.000 1.148 88 P CA 0.965 64.080 63.100 0.025 0.000 0.822 88 P CB 0.013 31.727 31.700 0.023 0.000 0.784 89 V N -0.544 119.384 119.914 0.023 0.000 2.283 89 V HA -0.187 3.933 4.120 0.000 0.000 0.243 89 V C 2.395 178.489 176.094 -0.001 0.000 1.039 89 V CA 1.553 63.858 62.300 0.009 0.000 1.016 89 V CB -1.250 30.573 31.823 0.000 0.000 0.650 89 V HN 0.050 nan 8.190 nan 0.000 0.449 90 L N -0.297 120.930 121.223 0.007 0.000 2.191 90 L HA -0.200 4.140 4.340 0.000 0.000 0.212 90 L C 2.482 179.355 176.870 0.007 0.000 1.103 90 L CA 1.512 56.356 54.840 0.008 0.000 0.769 90 L CB -0.578 41.496 42.059 0.025 0.000 0.908 90 L HN 0.421 nan 8.230 nan 0.000 0.438 91 E N 0.049 120.255 120.200 0.010 0.000 2.150 91 E HA -0.152 4.198 4.350 0.000 0.000 0.193 91 E C 2.083 178.684 176.600 0.001 0.000 0.985 91 E CA 0.821 57.225 56.400 0.008 0.000 0.814 91 E CB 0.234 29.940 29.700 0.011 0.000 0.752 91 E HN 0.481 nan 8.360 nan 0.000 0.466 92 R N -0.415 120.082 120.500 -0.004 0.000 2.307 92 R HA 0.207 4.547 4.340 0.000 0.000 0.200 92 R C 0.258 176.546 176.300 -0.021 0.000 0.893 92 R CA 0.031 56.124 56.100 -0.011 0.000 1.042 92 R CB 0.366 30.659 30.300 -0.013 0.000 1.059 92 R HN -0.007 nan 8.270 nan 0.000 0.530 93 N N 1.370 120.055 118.700 -0.024 0.000 2.272 93 N HA 0.302 5.042 4.740 0.000 0.000 0.305 93 N C -1.074 174.415 175.510 -0.034 0.000 1.103 93 N CA -0.822 52.206 53.050 -0.037 0.000 0.791 93 N CB 2.286 40.743 38.487 -0.051 0.000 1.356 93 N HN -0.212 nan 8.380 nan 0.000 0.486 94 R N 0.575 121.046 120.500 -0.048 0.000 2.346 94 R HA 0.446 4.786 4.340 0.000 0.000 0.311 94 R C -0.927 175.334 176.300 -0.067 0.000 0.983 94 R CA -0.627 55.443 56.100 -0.050 0.000 0.880 94 R CB 0.941 31.208 30.300 -0.055 0.000 1.100 94 R HN 0.293 nan 8.270 nan 0.000 0.453 95 V N 5.164 125.051 119.914 -0.045 0.000 2.370 95 V HA 0.516 4.636 4.120 0.000 0.000 0.279 95 V C -0.081 175.996 176.094 -0.028 0.000 1.029 95 V CA -0.695 61.583 62.300 -0.037 0.000 0.870 95 V CB 1.280 33.092 31.823 -0.019 0.000 0.984 95 V HN 0.585 nan 8.190 nan 0.000 0.451 96 V N 2.186 122.089 119.914 -0.017 0.000 3.001 96 V HA 0.860 4.980 4.120 0.000 0.000 0.314 96 V C -0.725 175.426 176.094 0.094 0.000 1.099 96 V CA -0.814 61.504 62.300 0.031 0.000 0.989 96 V CB 1.867 33.746 31.823 0.094 0.000 1.040 96 V HN 0.964 nan 8.190 nan 0.000 0.434 97 C N 3.142 122.496 119.300 0.089 0.000 2.607 97 C HA 0.710 5.170 4.460 0.000 0.000 0.350 97 C C -0.364 174.683 174.990 0.095 0.000 1.101 97 C CA -0.293 58.799 59.018 0.123 0.000 1.282 97 C CB 0.691 28.458 27.740 0.046 0.000 1.825 97 C HN 0.935 nan 8.230 nan 0.000 0.460 98 Y N 4.325 124.640 120.300 0.024 0.000 2.524 98 Y HA 0.192 4.742 4.550 0.000 0.000 0.266 98 Y C 1.620 177.535 175.900 0.024 0.000 1.180 98 Y CA -0.040 58.080 58.100 0.032 0.000 1.244 98 Y CB 0.002 38.491 38.460 0.047 0.000 1.125 98 Y HN 0.737 nan 8.280 nan 0.000 0.524 99 L N 0.946 122.244 121.223 0.124 0.000 2.013 99 L HA -0.263 4.077 4.340 0.000 0.000 0.212 99 L C 1.347 178.246 176.870 0.048 0.000 1.073 99 L CA 2.062 56.947 54.840 0.076 0.000 0.753 99 L CB -0.380 41.709 42.059 0.049 0.000 0.890 99 L HN 0.168 nan 8.230 nan 0.000 0.432 100 N N -0.099 118.612 118.700 0.019 0.000 2.314 100 N HA -0.015 4.725 4.740 0.000 0.000 0.200 100 N C -0.091 175.413 175.510 -0.009 0.000 1.135 100 N CA 0.079 53.130 53.050 0.002 0.000 0.835 100 N CB -0.466 38.014 38.487 -0.011 0.000 0.989 100 N HN 0.519 nan 8.380 nan 0.000 0.478 101 D N 1.011 121.411 120.400 -0.001 0.000 2.399 101 D HA -0.027 4.614 4.640 0.000 0.000 0.241 101 D C 1.712 178.029 176.300 0.028 0.000 1.133 101 D CA -0.126 53.872 54.000 -0.004 0.000 0.890 101 D CB 2.001 42.839 40.800 0.062 0.000 1.201 101 D HN -0.057 nan 8.370 nan 0.000 0.432 102 V N 2.597 122.523 119.914 0.020 0.000 2.626 102 V HA -0.150 3.970 4.120 0.000 0.000 0.252 102 V C 2.230 178.346 176.094 0.037 0.000 1.067 102 V CA 1.087 63.401 62.300 0.023 0.000 1.081 102 V CB -0.637 31.195 31.823 0.016 0.000 0.686 102 V HN 0.475 nan 8.190 nan 0.000 0.468 103 R N 0.723 121.257 120.500 0.056 0.000 2.189 103 R HA -0.006 4.335 4.340 0.000 0.000 0.223 103 R C 2.561 178.898 176.300 0.062 0.000 1.092 103 R CA 1.336 57.472 56.100 0.061 0.000 0.989 103 R CB -0.391 29.959 30.300 0.083 0.000 0.876 103 R HN 0.585 nan 8.270 nan 0.000 0.457 104 S N 0.927 116.672 115.700 0.075 0.000 2.371 104 S HA -0.120 4.350 4.470 0.000 0.000 0.224 104 S C 1.764 176.390 174.600 0.043 0.000 1.029 104 S CA 0.975 59.216 58.200 0.068 0.000 0.978 104 S CB -0.018 63.234 63.200 0.087 0.000 0.833 104 S HN 0.305 nan 8.310 nan 0.000 0.466 105 K N 1.535 121.957 120.400 0.036 0.000 2.057 105 K HA -0.090 4.230 4.320 0.000 0.000 0.207 105 K C 0.643 177.256 176.600 0.021 0.000 1.049 105 K CA 0.943 57.245 56.287 0.025 0.000 0.931 105 K CB -0.088 32.424 32.500 0.020 0.000 0.714 105 K HN 0.440 nan 8.250 nan 0.000 0.440 109 D N 0.595 121.002 120.400 0.010 0.000 2.097 109 D HA -0.049 4.591 4.640 0.000 0.000 0.197 109 D C 2.035 178.339 176.300 0.006 0.000 0.984 109 D CA 1.869 55.873 54.000 0.008 0.000 0.826 109 D CB -0.171 40.634 40.800 0.008 0.000 0.973 109 D HN 0.213 nan 8.370 nan 0.000 0.460 110 V N 1.333 121.251 119.914 0.006 0.000 2.295 110 V HA -0.244 3.876 4.120 0.000 0.000 0.246 110 V C 1.467 177.562 176.094 0.002 0.000 1.049 110 V CA 1.831 64.133 62.300 0.004 0.000 1.024 110 V CB -0.521 31.304 31.823 0.005 0.000 0.648 110 V HN 0.141 nan 8.190 nan 0.000 0.447 111 N N -0.212 118.489 118.700 0.002 0.000 2.412 111 N HA 0.230 4.970 4.740 0.000 0.000 0.184 111 N C 1.139 176.648 175.510 -0.001 0.000 1.101 111 N CA 0.728 53.778 53.050 -0.001 0.000 0.881 111 N CB 0.397 38.882 38.487 -0.003 0.000 0.969 111 N HN 0.522 nan 8.380 nan 0.000 0.459 112 G N 1.315 110.115 108.800 0.001 0.000 2.272 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 112 G C 0.004 174.905 174.900 0.001 0.000 1.067 112 G CA 0.710 45.811 45.100 0.001 0.000 0.902 112 G HN 0.468 nan 8.290 nan 0.000 0.500 113 I N -3.090 117.481 120.570 0.002 0.000 3.067 113 I HA 0.884 5.054 4.170 0.000 0.000 0.312 113 I C 0.768 176.888 176.117 0.005 0.000 1.073 113 I CA -0.714 60.587 61.300 0.002 0.000 1.016 113 I CB 1.732 39.732 38.000 -0.001 0.000 1.227 113 I HN 0.240 nan 8.210 nan 0.000 0.456 114 T N -0.331 114.226 114.554 0.006 0.000 2.813 114 T HA 0.212 4.562 4.350 0.000 0.000 0.297 114 T C 0.864 175.573 174.700 0.014 0.000 1.036 114 T CA -0.107 61.999 62.100 0.009 0.000 1.044 114 T CB 1.258 70.131 68.868 0.008 0.000 0.993 114 T HN 0.825 nan 8.240 nan 0.000 0.535 115 R N 0.570 121.080 120.500 0.018 0.000 2.092 115 R HA 0.009 4.349 4.340 0.000 0.000 0.231 115 R C 2.685 179.004 176.300 0.032 0.000 1.119 115 R CA 1.766 57.881 56.100 0.025 0.000 0.970 115 R CB -1.032 29.282 30.300 0.024 0.000 0.864 115 R HN 0.742 nan 8.270 nan 0.000 0.440 116 S N 0.099 115.815 115.700 0.026 0.000 2.356 116 S HA -0.131 4.339 4.470 0.000 0.000 0.223 116 S C 1.973 176.591 174.600 0.029 0.000 1.032 116 S CA 1.188 59.407 58.200 0.030 0.000 1.005 116 S CB -0.430 62.782 63.200 0.021 0.000 0.867 116 S HN 0.540 nan 8.310 nan 0.000 0.449 117 A N 1.573 124.405 122.820 0.019 0.000 1.902 117 A HA 0.111 4.431 4.320 0.000 0.000 0.217 117 A C 2.353 179.946 177.584 0.016 0.000 1.181 117 A CA 1.697 53.742 52.037 0.013 0.000 0.623 117 A CB -1.057 17.945 19.000 0.004 0.000 0.818 117 A HN 0.516 nan 8.150 nan 0.000 0.443 118 A N -0.488 122.346 122.820 0.022 0.000 1.902 118 A HA 0.135 4.455 4.320 0.000 0.000 0.217 118 A C 2.395 180.005 177.584 0.043 0.000 1.181 118 A CA 1.863 53.917 52.037 0.027 0.000 0.623 118 A CB -1.331 17.688 19.000 0.032 0.000 0.818 118 A HN 0.720 nan 8.150 nan 0.000 0.443 119 G N -0.075 108.764 108.800 0.065 0.000 2.422 119 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 119 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 119 G C 1.389 176.328 174.900 0.066 0.000 1.146 119 G CA 1.080 46.248 45.100 0.112 0.000 0.769 119 G HN 0.360 nan 8.290 nan 0.000 0.547 120 I N 0.681 121.273 120.570 0.037 0.000 2.202 120 I HA -0.073 4.098 4.170 0.000 0.000 0.242 120 I C 2.644 178.753 176.117 -0.013 0.000 1.091 120 I CA 1.048 62.356 61.300 0.014 0.000 1.368 120 I CB -0.934 37.077 38.000 0.019 0.000 1.058 120 I HN 0.211 nan 8.210 nan 0.000 0.410 121 R N 0.877 121.372 120.500 -0.009 0.000 2.073 121 R HA -0.168 4.172 4.340 0.000 0.000 0.234 121 R C 2.295 178.570 176.300 -0.040 0.000 1.134 121 R CA 1.444 57.534 56.100 -0.017 0.000 0.952 121 R CB -0.012 30.279 30.300 -0.014 0.000 0.850 121 R HN 0.153 nan 8.270 nan 0.000 0.433 122 I N 1.469 122.006 120.570 -0.055 0.000 2.179 122 I HA -0.139 4.031 4.170 0.000 0.000 0.242 122 I C 1.721 177.642 176.117 -0.326 0.000 1.088 122 I CA 1.036 62.272 61.300 -0.107 0.000 1.357 122 I CB -1.670 36.329 38.000 -0.002 0.000 1.051 122 I HN 0.226 nan 8.210 nan 0.000 0.409 126 D N 0.356 120.650 120.400 -0.177 0.000 2.194 126 D HA -0.012 4.628 4.640 0.000 0.000 0.204 126 D C -0.107 175.873 176.300 -0.533 0.000 0.964 126 D CA 1.291 55.087 54.000 -0.340 0.000 0.846 126 D CB 0.180 40.741 40.800 -0.398 0.000 0.962 126 D HN 0.272 nan 8.370 nan 0.000 0.490 127 H N -0.789 118.209 119.070 -0.119 0.000 2.887 127 H HA 0.336 4.892 4.556 0.000 0.000 0.300 127 H C 0.726 175.958 175.328 -0.160 0.000 1.038 127 H CA -0.574 55.407 56.048 -0.111 0.000 1.352 127 H CB 1.686 31.399 29.762 -0.082 0.000 1.473 127 H HN -0.247 nan 8.280 nan 0.000 0.503 128 R N 2.221 122.626 120.500 -0.159 0.000 2.062 128 R HA -0.092 4.248 4.340 0.000 0.000 0.231 128 R C 0.254 176.350 176.300 -0.340 0.000 1.136 128 R CA 1.162 57.025 56.100 -0.395 0.000 0.948 128 R CB -0.211 29.803 30.300 -0.476 0.000 0.845 128 R HN 0.476 nan 8.270 nan 0.000 0.430 129 N N 0.753 119.330 118.700 -0.205 0.000 2.421 129 N HA 0.056 4.796 4.740 0.000 0.000 0.260 129 N C -1.559 173.891 175.510 -0.099 0.000 1.173 129 N CA 0.267 53.222 53.050 -0.158 0.000 0.960 129 N CB 0.394 38.810 38.487 -0.118 0.000 1.273 129 N HN 0.424 nan 8.380 nan 0.000 0.497 130 S N 1.088 116.729 115.700 -0.097 0.000 2.720 130 S HA 0.727 5.197 4.470 0.000 0.000 0.287 130 S C -1.065 173.501 174.600 -0.056 0.000 1.168 130 S CA -0.808 57.353 58.200 -0.065 0.000 0.832 130 S CB 1.332 64.510 63.200 -0.036 0.000 1.166 130 S HN 0.049 nan 8.310 nan 0.000 0.493 131 V N 1.533 121.416 119.914 -0.051 0.000 2.638 131 V HA 0.521 4.641 4.120 0.000 0.000 0.306 131 V C -1.160 174.928 176.094 -0.010 0.000 1.052 131 V CA -0.739 61.535 62.300 -0.044 0.000 0.885 131 V CB 1.725 33.489 31.823 -0.098 0.000 0.999 131 V HN 0.816 nan 8.190 nan 0.000 0.424 132 I N 4.961 125.548 120.570 0.028 0.000 2.354 132 I HA 0.473 4.643 4.170 0.000 0.000 0.292 132 I C -0.280 175.868 176.117 0.051 0.000 0.989 132 I CA -0.557 60.768 61.300 0.041 0.000 1.188 132 I CB 1.627 39.662 38.000 0.058 0.000 1.342 132 I HN 0.234 nan 8.210 nan 0.000 0.457 133 V N 7.027 126.964 119.914 0.039 0.000 2.376 133 V HA 0.423 4.543 4.120 0.000 0.000 0.287 133 V C 0.019 176.137 176.094 0.040 0.000 1.015 133 V CA -0.527 61.799 62.300 0.044 0.000 0.834 133 V CB 2.124 33.966 31.823 0.030 0.000 1.001 133 V HN 0.369 nan 8.190 nan 0.000 0.428 134 I N 4.211 124.806 120.570 0.042 0.000 2.330 134 I HA 0.447 4.617 4.170 0.000 0.000 0.289 134 I C 1.144 177.276 176.117 0.026 0.000 1.001 134 I CA 0.103 61.422 61.300 0.032 0.000 1.193 134 I CB 1.191 39.208 38.000 0.028 0.000 1.345 134 I HN 0.689 nan 8.210 nan 0.000 0.461 135 G N 4.202 113.014 108.800 0.020 0.000 3.228 135 G HA2 -0.030 3.930 3.960 0.000 0.000 0.245 135 G HA3 -0.030 3.930 3.960 0.000 0.000 0.245 135 G C 0.677 175.579 174.900 0.003 0.000 1.051 135 G CA 0.089 45.198 45.100 0.015 0.000 0.809 135 G HN 0.579 nan 8.290 nan 0.000 0.531 136 N N -0.120 118.580 118.700 0.000 0.000 3.400 136 N HA 0.273 5.013 4.740 0.000 0.000 0.246 136 N C 0.774 176.273 175.510 -0.019 0.000 1.034 136 N CA 0.623 53.666 53.050 -0.012 0.000 1.158 136 N CB -0.034 38.450 38.487 -0.005 0.000 1.349 136 N HN 0.049 nan 8.380 nan 0.000 0.865 137 A N 1.098 123.913 122.820 -0.009 0.000 2.404 137 A HA 0.408 4.728 4.320 0.000 0.000 0.273 137 A C -1.785 175.793 177.584 -0.010 0.000 1.144 137 A CA -1.058 50.972 52.037 -0.010 0.000 0.806 137 A CB 0.428 19.428 19.000 -0.000 0.000 1.080 137 A HN 0.409 nan 8.150 nan 0.000 0.509 138 P HA -0.150 nan 4.420 nan 0.000 0.217 138 P C 1.709 179.003 177.300 -0.009 0.000 1.150 138 P CA 2.144 65.236 63.100 -0.014 0.000 0.832 138 P CB 0.055 31.745 31.700 -0.017 0.000 0.787 139 T N -3.242 111.308 114.554 -0.006 0.000 2.915 139 T HA -0.009 4.341 4.350 0.000 0.000 0.269 139 T C 1.865 176.564 174.700 -0.002 0.000 1.071 139 T CA 1.069 63.166 62.100 -0.004 0.000 1.132 139 T CB -0.989 67.878 68.868 -0.002 0.000 0.878 139 T HN -0.026 nan 8.240 nan 0.000 0.479 140 A N 1.579 124.400 122.820 0.002 0.000 1.897 140 A HA 0.209 4.530 4.320 0.000 0.000 0.215 140 A C 2.266 179.854 177.584 0.006 0.000 1.181 140 A CA 1.284 53.325 52.037 0.008 0.000 0.620 140 A CB -0.818 18.191 19.000 0.014 0.000 0.821 140 A HN 0.451 nan 8.150 nan 0.000 0.443 141 L N -0.047 121.178 121.223 0.003 0.000 2.046 141 L HA -0.082 4.258 4.340 0.000 0.000 0.208 141 L C 2.194 179.060 176.870 -0.007 0.000 1.077 141 L CA 1.637 56.479 54.840 0.002 0.000 0.747 141 L CB -0.585 41.472 42.059 -0.003 0.000 0.896 141 L HN 0.388 nan 8.230 nan 0.000 0.432 142 L N -0.534 120.682 121.223 -0.012 0.000 2.083 142 L HA -0.191 4.149 4.340 0.000 0.000 0.209 142 L C 2.585 179.442 176.870 -0.021 0.000 1.083 142 L CA 1.485 56.314 54.840 -0.018 0.000 0.752 142 L CB -0.592 41.457 42.059 -0.017 0.000 0.899 142 L HN 0.357 nan 8.230 nan 0.000 0.433 143 E N 0.921 121.111 120.200 -0.016 0.000 2.106 143 E HA -0.053 4.297 4.350 0.000 0.000 0.192 143 E C 1.157 177.742 176.600 -0.026 0.000 0.984 143 E CA 0.841 57.228 56.400 -0.023 0.000 0.806 143 E CB -0.038 29.654 29.700 -0.014 0.000 0.750 143 E HN 0.384 nan 8.360 nan 0.000 0.458 149 E N 1.617 121.650 120.200 -0.278 0.000 2.152 149 E HA -0.124 4.226 4.350 0.000 0.000 0.192 149 E C 1.371 177.881 176.600 -0.150 0.000 0.983 149 E CA 0.920 57.236 56.400 -0.139 0.000 0.818 149 E CB 0.238 29.939 29.700 0.002 0.000 0.758 149 E HN 0.343 nan 8.360 nan 0.000 0.467 150 E N 0.458 120.519 120.200 -0.231 0.000 2.216 150 E HA -0.053 4.297 4.350 0.000 0.000 0.192 150 E C 0.988 177.401 176.600 -0.312 0.000 0.988 150 E CA 0.753 57.020 56.400 -0.221 0.000 0.834 150 E CB -0.005 29.563 29.700 -0.220 0.000 0.772 150 E HN 0.261 nan 8.360 nan 0.000 0.479 151 N N -0.912 117.459 118.700 -0.549 0.000 2.250 151 N HA 0.128 4.868 4.740 0.000 0.000 0.190 151 N C 0.685 175.923 175.510 -0.454 0.000 1.116 151 N CA 0.582 53.203 53.050 -0.716 0.000 0.881 151 N CB 1.269 38.706 38.487 -1.749 0.000 1.006 151 N HN 0.134 nan 8.380 nan 0.000 0.491 152 G N 0.308 108.884 108.800 -0.374 0.000 2.182 152 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 152 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 152 G C -0.736 174.146 174.900 -0.029 0.000 1.042 152 G CA -0.380 44.636 45.100 -0.139 0.000 0.775 152 G HN 0.264 nan 8.290 nan 0.000 0.501 153 W N 0.702 121.761 121.300 -0.402 0.000 1.809 153 W HA 0.565 5.225 4.660 0.000 0.000 0.399 153 W C 0.710 177.069 176.519 -0.266 0.000 0.636 153 W CA -1.658 55.544 57.345 -0.239 0.000 2.178 153 W CB -1.347 28.013 29.460 -0.166 0.000 1.632 153 W HN 0.451 nan 8.180 nan 0.000 0.470 154 Y N 0.862 121.295 120.300 0.222 0.000 2.619 154 Y HA -0.167 4.383 4.550 0.000 0.000 0.308 154 Y C 2.116 178.085 175.900 0.116 0.000 1.192 154 Y CA 0.899 59.092 58.100 0.155 0.000 1.319 154 Y CB -0.312 38.223 38.460 0.126 0.000 1.030 154 Y HN 0.157 nan 8.280 nan 0.000 0.517 155 D N 0.131 120.634 120.400 0.173 0.000 2.317 155 D HA -0.078 4.562 4.640 0.000 0.000 0.211 155 D C 0.435 176.769 176.300 0.057 0.000 0.966 155 D CA 0.437 54.490 54.000 0.088 0.000 0.876 155 D CB 0.025 40.837 40.800 0.020 0.000 0.927 155 D HN 0.310 nan 8.370 nan 0.000 0.519 156 I N 3.353 123.972 120.570 0.081 0.000 2.379 156 I HA 0.163 4.333 4.170 0.000 0.000 0.290 156 I C -2.107 174.074 176.117 0.107 0.000 1.063 156 I CA -1.757 59.583 61.300 0.066 0.000 1.351 156 I CB 1.250 39.303 38.000 0.089 0.000 1.410 156 I HN -0.166 nan 8.210 nan 0.000 0.505 157 P HA 0.474 nan 4.420 nan 0.000 0.285 157 P C -0.865 176.549 177.300 0.191 0.000 1.269 157 P CA -0.454 62.745 63.100 0.166 0.000 0.844 157 P CB 2.035 33.782 31.700 0.078 0.000 1.094 158 I N 1.059 121.796 120.570 0.279 0.000 2.466 158 I HA 0.229 4.399 4.170 0.000 0.000 0.289 158 I C -0.198 176.058 176.117 0.232 0.000 1.026 158 I CA -1.221 60.210 61.300 0.217 0.000 1.078 158 I CB 2.507 40.610 38.000 0.172 0.000 1.249 158 I HN -0.038 nan 8.210 nan 0.000 0.429 159 V N 5.466 125.485 119.914 0.176 0.000 2.284 159 V HA 0.294 4.414 4.120 0.000 0.000 0.260 159 V C 0.816 176.963 176.094 0.088 0.000 1.084 159 V CA -0.303 62.072 62.300 0.125 0.000 0.894 159 V CB 0.771 32.677 31.823 0.137 0.000 1.119 159 V HN 0.914 nan 8.190 nan 0.000 0.484 160 G N 5.938 114.790 108.800 0.087 0.000 2.857 160 G HA2 0.472 4.432 3.960 0.000 0.000 0.326 160 G HA3 0.472 4.432 3.960 0.000 0.000 0.326 160 G C 0.087 175.013 174.900 0.043 0.000 0.950 160 G CA -0.258 44.878 45.100 0.059 0.000 1.400 160 G HN 0.543 nan 8.290 nan 0.000 0.473 161 I N 3.074 123.664 120.570 0.034 0.000 3.266 161 I HA 0.216 4.386 4.170 0.000 0.000 0.346 161 I C -2.258 173.864 176.117 0.008 0.000 1.458 161 I CA -2.603 58.712 61.300 0.025 0.000 0.997 161 I CB -0.022 37.996 38.000 0.030 0.000 1.733 161 I HN 0.232 nan 8.210 nan 0.000 0.507 162 P HA 0.169 nan 4.420 nan 0.000 0.272 162 P C -0.103 177.174 177.300 -0.037 0.000 1.223 162 P CA 0.190 63.279 63.100 -0.017 0.000 0.784 162 P CB 1.852 33.542 31.700 -0.018 0.000 0.923 163 V N 1.050 120.925 119.914 -0.066 0.000 2.732 163 V HA 0.865 4.985 4.120 0.000 0.000 0.310 163 V C 0.945 176.917 176.094 -0.203 0.000 1.053 163 V CA 0.342 62.570 62.300 -0.119 0.000 0.957 163 V CB 0.957 32.710 31.823 -0.117 0.000 1.018 163 V HN 1.100 nan 8.190 nan 0.000 0.452 164 G N 1.386 109.959 108.800 -0.377 0.000 2.356 164 G HA2 0.228 4.188 3.960 0.000 0.000 0.266 164 G HA3 0.228 4.188 3.960 0.000 0.000 0.266 164 G C -1.043 173.292 174.900 -0.940 0.000 1.312 164 G CA -0.342 44.394 45.100 -0.606 0.000 0.922 164 G HN 0.438 nan 8.290 nan 0.000 0.480 165 F N -1.293 118.555 119.950 -0.171 0.000 2.355 165 F HA 0.552 5.079 4.527 0.000 0.000 0.181 165 F C 2.108 177.871 175.800 -0.061 0.000 1.400 165 F CA -0.152 57.621 58.000 -0.378 0.000 1.204 165 F CB -0.283 38.465 39.000 -0.420 0.000 1.887 165 F HN 0.344 nan 8.300 nan 0.000 0.200 166 I N 2.027 122.717 120.570 0.201 0.000 2.151 166 I HA -0.330 3.840 4.170 0.000 0.000 0.243 166 I C 1.757 177.933 176.117 0.099 0.000 1.080 166 I CA 2.571 63.965 61.300 0.156 0.000 1.339 166 I CB -1.035 37.028 38.000 0.105 0.000 1.039 166 I HN 0.588 nan 8.210 nan 0.000 0.409 167 N N 2.215 120.957 118.700 0.069 0.000 2.036 167 N HA -0.184 4.556 4.740 0.000 0.000 0.195 167 N C 1.935 177.457 175.510 0.020 0.000 1.037 167 N CA 2.003 55.073 53.050 0.033 0.000 0.855 167 N CB -0.920 37.579 38.487 0.020 0.000 1.033 167 N HN 0.377 nan 8.380 nan 0.000 0.423 168 A N 0.323 123.149 122.820 0.010 0.000 1.873 168 A HA -0.070 4.250 4.320 0.000 0.000 0.215 168 A C 2.383 179.986 177.584 0.032 0.000 1.186 168 A CA 1.713 53.750 52.037 0.000 0.000 0.616 168 A CB -0.983 17.992 19.000 -0.042 0.000 0.823 168 A HN 0.341 nan 8.150 nan 0.000 0.442 169 S N -0.417 115.336 115.700 0.089 0.000 2.359 169 S HA -0.189 4.281 4.470 0.000 0.000 0.224 169 S C 2.023 176.641 174.600 0.031 0.000 1.035 169 S CA 1.810 60.058 58.200 0.080 0.000 1.018 169 S CB -0.264 63.019 63.200 0.138 0.000 0.876 169 S HN 0.664 nan 8.310 nan 0.000 0.448 170 K N 1.274 121.694 120.400 0.033 0.000 2.057 170 K HA -0.013 4.307 4.320 0.000 0.000 0.207 170 K C 2.210 178.801 176.600 -0.015 0.000 1.049 170 K CA 1.103 57.395 56.287 0.008 0.000 0.931 170 K CB -0.347 32.161 32.500 0.014 0.000 0.714 170 K HN 0.289 nan 8.250 nan 0.000 0.440 171 A N 1.281 124.093 122.820 -0.013 0.000 1.902 171 A HA -0.170 4.150 4.320 0.000 0.000 0.217 171 A C 1.862 179.414 177.584 -0.052 0.000 1.181 171 A CA 1.661 53.680 52.037 -0.029 0.000 0.623 171 A CB -0.338 18.649 19.000 -0.021 0.000 0.818 171 A HN 0.290 nan 8.150 nan 0.000 0.443 172 K N -0.651 119.722 120.400 -0.046 0.000 2.148 172 K HA -0.126 4.194 4.320 0.000 0.000 0.204 172 K C 2.051 178.584 176.600 -0.111 0.000 1.050 172 K CA 1.259 57.501 56.287 -0.074 0.000 0.942 172 K CB -0.066 32.412 32.500 -0.037 0.000 0.724 172 K HN 0.709 nan 8.250 nan 0.000 0.446 173 E N 0.468 120.622 120.200 -0.076 0.000 2.077 173 E HA -0.154 4.196 4.350 0.000 0.000 0.193 173 E C 2.065 178.597 176.600 -0.113 0.000 0.989 173 E CA 1.284 57.635 56.400 -0.081 0.000 0.800 173 E CB -0.114 29.559 29.700 -0.046 0.000 0.746 173 E HN 0.359 nan 8.360 nan 0.000 0.452 174 G N 1.684 110.424 108.800 -0.100 0.000 2.418 174 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 174 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 174 G C 1.578 176.379 174.900 -0.166 0.000 1.158 174 G CA 0.637 45.672 45.100 -0.108 0.000 0.771 174 G HN 0.274 nan 8.290 nan 0.000 0.545 175 L N 0.426 121.524 121.223 -0.209 0.000 1.971 175 L HA -0.142 4.198 4.340 0.000 0.000 0.215 175 L C 3.021 179.527 176.870 -0.607 0.000 1.072 175 L CA 1.420 56.056 54.840 -0.340 0.000 0.758 175 L CB -0.399 41.449 42.059 -0.353 0.000 0.889 175 L HN 0.151 nan 8.230 nan 0.000 0.433 176 V N -0.702 118.824 119.914 -0.646 0.000 2.453 176 V HA -0.283 3.837 4.120 0.000 0.000 0.252 176 V C 2.355 178.299 176.094 -0.249 0.000 1.068 176 V CA 2.027 63.970 62.300 -0.594 0.000 1.070 176 V CB -0.330 31.351 31.823 -0.237 0.000 0.664 176 V HN 0.432 nan 8.190 nan 0.000 0.461 177 S N -0.444 115.134 115.700 -0.204 0.000 2.528 177 S HA 0.045 4.515 4.470 0.000 0.000 0.219 177 S C 1.178 175.658 174.600 -0.201 0.000 0.985 177 S CA 0.493 58.605 58.200 -0.145 0.000 0.914 177 S CB -0.024 63.103 63.200 -0.122 0.000 0.776 177 S HN 0.772 nan 8.310 nan 0.000 0.526 178 S N 1.506 117.087 115.700 -0.198 0.000 2.641 178 S HA 0.180 4.650 4.470 0.000 0.000 0.261 178 S C 0.206 174.707 174.600 -0.165 0.000 1.257 178 S CA -0.336 57.743 58.200 -0.202 0.000 0.983 178 S CB 0.044 63.203 63.200 -0.068 0.000 0.990 178 S HN 0.374 nan 8.310 nan 0.000 0.572 179 H N -0.133 118.987 119.070 0.084 0.000 2.524 179 H HA 0.469 5.025 4.556 -0.000 0.000 0.299 179 H C -0.400 175.029 175.328 0.169 0.000 1.074 179 H CA -0.286 55.792 56.048 0.049 0.000 1.115 179 H CB -0.607 29.078 29.762 -0.127 0.000 1.522 179 H HN 0.414 nan 8.280 nan 0.000 0.543 180 I N 1.346 122.118 120.570 0.338 0.000 2.437 180 I HA 0.078 4.248 4.170 0.000 0.000 0.298 180 I C 0.495 176.860 176.117 0.414 0.000 0.984 180 I CA -0.826 60.710 61.300 0.393 0.000 1.214 180 I CB 1.558 39.733 38.000 0.291 0.000 1.365 180 I HN -0.098 nan 8.210 nan 0.000 0.469 181 E N 5.774 126.199 120.200 0.375 0.000 2.360 181 E HA 0.251 4.601 4.350 0.000 0.000 0.269 181 E C -1.110 175.766 176.600 0.460 0.000 1.022 181 E CA 0.214 56.838 56.400 0.374 0.000 0.887 181 E CB 1.124 31.001 29.700 0.295 0.000 0.990 181 E HN 0.510 nan 8.360 nan 0.000 0.426 182 Y N 0.036 120.498 120.300 0.270 0.000 2.750 182 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 182 Y C -1.643 173.998 175.900 -0.431 0.000 1.252 182 Y CA -1.273 56.853 58.100 0.042 0.000 1.064 182 Y CB 1.193 39.669 38.460 0.026 0.000 1.321 182 Y HN 0.418 nan 8.280 nan 0.000 0.451 183 I N 1.535 121.752 120.570 -0.587 0.000 2.722 183 I HA 0.756 4.926 4.170 0.000 0.000 0.295 183 I C -1.244 174.899 176.117 0.044 0.000 1.161 183 I CA -0.251 60.702 61.300 -0.577 0.000 1.032 183 I CB 2.113 39.551 38.000 -0.937 0.000 1.244 183 I HN 0.912 nan 8.210 nan 0.000 0.421 184 S N 4.260 120.054 115.700 0.156 0.000 2.672 184 S HA 0.743 5.213 4.470 0.000 0.000 0.271 184 S C -1.987 172.676 174.600 0.104 0.000 1.171 184 S CA -0.462 57.827 58.200 0.148 0.000 0.817 184 S CB 1.939 65.244 63.200 0.175 0.000 1.150 184 S HN 0.432 nan 8.310 nan 0.000 0.478 185 V N 2.444 122.399 119.914 0.069 0.000 2.482 185 V HA 0.439 4.559 4.120 0.000 0.000 0.295 185 V C -0.376 175.738 176.094 0.033 0.000 1.026 185 V CA -0.658 61.673 62.300 0.052 0.000 0.856 185 V CB 1.434 33.283 31.823 0.044 0.000 1.001 185 V HN 0.865 nan 8.190 nan 0.000 0.424 186 E N 2.869 123.085 120.200 0.026 0.000 2.392 186 E HA 0.478 4.828 4.350 0.000 0.000 0.264 186 E C 0.768 177.360 176.600 -0.013 0.000 1.024 186 E CA 1.094 57.496 56.400 0.003 0.000 0.903 186 E CB 1.078 30.776 29.700 -0.003 0.000 0.963 186 E HN 1.050 nan 8.360 nan 0.000 0.432 187 G N 2.013 110.795 108.800 -0.029 0.000 2.472 187 G HA2 -0.243 3.717 3.960 0.000 0.000 0.205 187 G HA3 -0.243 3.717 3.960 0.000 0.000 0.205 187 G C 0.084 174.990 174.900 0.011 0.000 1.270 187 G CA -0.067 44.983 45.100 -0.083 0.000 0.974 187 G HN 0.795 nan 8.290 nan 0.000 0.542 188 H N 0.686 119.767 119.070 0.018 0.000 2.448 188 H HA 0.121 4.677 4.556 0.000 0.000 0.292 188 H C 1.491 176.771 175.328 -0.080 0.000 1.035 188 H CA 0.419 56.446 56.048 -0.035 0.000 1.349 188 H CB 0.101 29.885 29.762 0.038 0.000 1.425 188 H HN 0.154 nan 8.280 nan 0.000 0.539 189 R N 1.536 122.086 120.500 0.083 0.000 2.679 189 R HA 0.283 4.623 4.340 0.000 0.000 0.268 189 R C 0.509 176.817 176.300 0.013 0.000 1.044 189 R CA 0.637 56.757 56.100 0.034 0.000 1.105 189 R CB 0.706 31.030 30.300 0.040 0.000 0.989 189 R HN 0.526 nan 8.270 nan 0.000 0.447 190 G N -1.380 107.420 108.800 0.000 0.000 2.392 190 G HA2 0.460 4.420 3.960 0.000 0.000 0.260 190 G HA3 0.460 4.420 3.960 0.000 0.000 0.260 190 G C -0.763 174.135 174.900 -0.004 0.000 1.226 190 G CA 0.212 45.313 45.100 0.001 0.000 0.913 190 G HN 0.854 nan 8.290 nan 0.000 0.483 191 G N -1.873 106.925 108.800 -0.004 0.000 2.362 191 G HA2 0.439 4.399 3.960 0.000 0.000 0.656 191 G HA3 0.439 4.399 3.960 0.000 0.000 0.656 191 G C 0.729 175.635 174.900 0.009 0.000 1.376 191 G CA 0.584 45.682 45.100 -0.003 0.000 0.971 191 G HN 1.514 nan 8.290 nan 0.000 0.636 192 S N 0.765 116.471 115.700 0.010 0.000 2.356 192 S HA -0.060 4.410 4.470 0.000 0.000 0.223 192 S C -0.059 174.556 174.600 0.025 0.000 1.032 192 S CA 2.314 60.525 58.200 0.018 0.000 1.005 192 S CB -0.668 62.543 63.200 0.019 0.000 0.867 192 S HN 0.546 nan 8.310 nan 0.000 0.449 193 P HA -0.087 nan 4.420 nan 0.000 0.215 193 P C 1.289 178.607 177.300 0.031 0.000 1.157 193 P CA 1.047 64.164 63.100 0.028 0.000 0.874 193 P CB -0.099 31.610 31.700 0.015 0.000 0.790 194 I N -0.857 119.730 120.570 0.028 0.000 2.202 194 I HA -0.243 3.927 4.170 0.000 0.000 0.242 194 I C 2.380 178.525 176.117 0.045 0.000 1.091 194 I CA 1.489 62.812 61.300 0.037 0.000 1.368 194 I CB -0.932 37.090 38.000 0.036 0.000 1.058 194 I HN -0.095 nan 8.210 nan 0.000 0.410 195 A N 0.881 123.725 122.820 0.041 0.000 1.883 195 A HA -0.220 4.100 4.320 0.000 0.000 0.217 195 A C 2.530 180.143 177.584 0.048 0.000 1.186 195 A CA 2.150 54.216 52.037 0.049 0.000 0.624 195 A CB -0.931 18.093 19.000 0.039 0.000 0.822 195 A HN 0.451 nan 8.150 nan 0.000 0.444 196 A N 0.155 122.993 122.820 0.031 0.000 1.930 196 A HA -0.062 4.258 4.320 0.000 0.000 0.217 196 A C 2.506 180.086 177.584 -0.007 0.000 1.175 196 A CA 2.271 54.313 52.037 0.008 0.000 0.627 196 A CB -0.964 18.040 19.000 0.008 0.000 0.815 196 A HN 1.033 nan 8.150 nan 0.000 0.443 197 S N 0.166 115.879 115.700 0.021 0.000 2.382 197 S HA -0.128 4.342 4.470 0.000 0.000 0.228 197 S C 1.862 176.493 174.600 0.051 0.000 1.027 197 S CA 1.391 59.606 58.200 0.025 0.000 0.991 197 S CB -0.762 62.469 63.200 0.052 0.000 0.823 197 S HN 0.475 nan 8.310 nan 0.000 0.469 198 I N 1.346 121.973 120.570 0.096 0.000 2.179 198 I HA -0.133 4.037 4.170 0.000 0.000 0.242 198 I C 2.501 178.805 176.117 0.312 0.000 1.088 198 I CA 1.090 62.508 61.300 0.196 0.000 1.357 198 I CB -0.476 37.656 38.000 0.220 0.000 1.051 198 I HN 0.217 nan 8.210 nan 0.000 0.409 199 V N 1.026 121.051 119.914 0.185 0.000 2.295 199 V HA -0.299 3.821 4.120 0.000 0.000 0.246 199 V C 1.964 178.148 176.094 0.149 0.000 1.049 199 V CA 2.363 64.749 62.300 0.144 0.000 1.024 199 V CB -1.001 30.834 31.823 0.019 0.000 0.648 199 V HN 0.469 nan 8.190 nan 0.000 0.447 200 N N 0.414 119.124 118.700 0.016 0.000 2.149 200 N HA -0.152 4.588 4.740 0.000 0.000 0.188 200 N C 1.907 177.459 175.510 0.069 0.000 1.019 200 N CA 1.180 54.186 53.050 -0.072 0.000 0.857 200 N CB -0.417 37.902 38.487 -0.279 0.000 0.997 200 N HN 0.543 nan 8.380 nan 0.000 0.426 201 G N -0.089 108.784 108.800 0.122 0.000 2.462 201 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 201 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 201 G C 1.045 176.082 174.900 0.227 0.000 1.121 201 G CA 0.443 45.620 45.100 0.127 0.000 0.758 201 G HN 0.242 nan 8.290 nan 0.000 0.559 202 F N 1.517 121.589 119.950 0.204 0.000 2.407 202 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 202 F C 2.759 178.651 175.800 0.153 0.000 1.097 202 F CA 0.467 58.637 58.000 0.285 0.000 1.422 202 F CB -0.349 38.727 39.000 0.127 0.000 1.067 202 F HN 0.169 nan 8.300 nan 0.000 0.539 203 G N 0.216 109.136 108.800 0.200 0.000 2.505 203 G HA2 -0.379 3.581 3.960 0.000 0.000 0.220 203 G HA3 -0.379 3.581 3.960 0.000 0.000 0.220 203 G C 1.808 176.696 174.900 -0.019 0.000 1.145 203 G CA 1.129 46.277 45.100 0.080 0.000 0.761 203 G HN 0.325 nan 8.290 nan 0.000 0.571 204 R N -0.295 120.100 120.500 -0.174 0.000 2.127 204 R HA -0.037 4.303 4.340 0.000 0.000 0.238 204 R C 1.572 177.562 176.300 -0.516 0.000 1.134 204 R CA 1.329 57.155 56.100 -0.456 0.000 0.975 204 R CB -0.345 29.461 30.300 -0.824 0.000 0.865 204 R HN 0.456 nan 8.270 nan 0.000 0.447 205 F N 0.303 120.292 119.950 0.065 0.000 2.727 205 F HA 0.255 4.782 4.527 0.000 0.000 0.302 205 F C 0.574 176.418 175.800 0.073 0.000 1.097 205 F CA -0.569 57.483 58.000 0.087 0.000 1.330 205 F CB 0.282 39.391 39.000 0.182 0.000 1.084 205 F HN -0.122 nan 8.300 nan 0.000 0.578 206 L N 0.000 121.319 121.223 0.161 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.903 54.840 0.105 0.000 0.813 206 L CB 0.000 42.105 42.059 0.077 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502