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 2vzy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRHWPLFDLR ITTPRLQLQL PTEELCDQLI DTILEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXEDLPFN TLSHLWQQLA GFKRDDWSLP LAVLVDGRAV GVQALSSKDF DATA SEQUENCE PITRQVDSGS WLGLRYQGHG YGTEMRAAVL YFAFAELEAQ VATSRSFVDN DATA SEQUENCE PASIAVSRRN GYRDNGLDRV AREGAMAEAL LFRLTRDDWQ RHRTVEVRVD DATA SEQUENCE GFDRCRPLFG P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.418 174.600 -0.303 0.000 1.055 2 S CA 0.000 57.823 58.200 -0.629 0.000 1.107 2 S CB 0.000 63.037 63.200 -0.272 0.000 0.593 3 R N 2.571 122.947 120.500 -0.206 0.000 2.325 3 R HA 0.244 4.580 4.340 -0.007 0.000 0.214 3 R C 0.036 176.183 176.300 -0.256 0.000 0.961 3 R CA 0.310 56.284 56.100 -0.210 0.000 1.086 3 R CB -0.362 29.780 30.300 -0.264 0.000 1.037 3 R HN 0.575 nan 8.270 nan 0.000 0.493 4 H N -0.480 118.633 119.070 0.071 0.000 2.581 4 H HA 0.153 4.705 4.556 -0.007 0.000 0.275 4 H C -1.186 174.315 175.328 0.288 0.000 1.126 4 H CA -0.199 55.922 56.048 0.122 0.000 1.097 4 H CB 0.347 30.149 29.762 0.066 0.000 1.626 4 H HN 0.349 nan 8.280 nan 0.000 0.565 5 W N 2.785 124.175 121.300 0.151 0.000 2.957 5 W HA 0.194 4.851 4.660 -0.006 0.000 0.327 5 W C -2.649 173.941 176.519 0.117 0.000 1.039 5 W CA -2.032 55.395 57.345 0.137 0.000 1.257 5 W CB 1.881 31.485 29.460 0.239 0.000 1.238 5 W HN -0.127 nan 8.180 nan 0.000 0.406 6 P HA -0.187 nan 4.420 nan 0.000 0.223 6 P C 1.594 178.607 177.300 -0.478 0.000 1.144 6 P CA 1.125 64.029 63.100 -0.326 0.000 0.783 6 P CB 0.391 31.886 31.700 -0.341 0.000 0.771 7 L N -2.303 118.344 121.223 -0.959 0.000 2.265 7 L HA -0.093 4.243 4.340 -0.007 0.000 0.215 7 L C 2.159 178.726 176.870 -0.506 0.000 1.117 7 L CA 1.056 55.406 54.840 -0.818 0.000 0.782 7 L CB -0.718 40.662 42.059 -1.131 0.000 0.914 7 L HN -0.099 nan 8.230 nan 0.000 0.441 8 F N -0.199 119.600 119.950 -0.252 0.000 2.502 8 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 8 F C 1.763 177.501 175.800 -0.103 0.000 1.111 8 F CA 0.736 58.676 58.000 -0.100 0.000 1.445 8 F CB -0.002 38.990 39.000 -0.013 0.000 1.081 8 F HN 0.147 nan 8.300 nan 0.000 0.558 9 D N -0.016 120.393 120.400 0.016 0.000 2.349 9 D HA 0.062 4.698 4.640 -0.007 0.000 0.214 9 D C 0.572 176.847 176.300 -0.042 0.000 1.063 9 D CA 0.106 54.100 54.000 -0.010 0.000 0.847 9 D CB 0.088 40.873 40.800 -0.024 0.000 0.933 9 D HN 0.119 nan 8.370 nan 0.000 0.513 10 L N 1.976 123.148 121.223 -0.085 0.000 2.453 10 L HA 0.128 4.464 4.340 -0.007 0.000 0.272 10 L C -0.148 176.661 176.870 -0.101 0.000 1.182 10 L CA 0.419 55.205 54.840 -0.089 0.000 0.858 10 L CB 0.284 42.248 42.059 -0.158 0.000 1.120 10 L HN -0.238 nan 8.230 nan 0.000 0.474 11 R N 6.431 126.883 120.500 -0.081 0.000 2.574 11 R HA 0.540 4.876 4.340 -0.007 0.000 0.288 11 R C -1.332 174.909 176.300 -0.099 0.000 1.004 11 R CA -0.557 55.489 56.100 -0.090 0.000 0.895 11 R CB 1.500 31.767 30.300 -0.055 0.000 1.191 11 R HN 0.654 nan 8.270 nan 0.000 0.444 12 I N 2.101 122.591 120.570 -0.134 0.000 2.389 12 I HA 0.334 4.500 4.170 -0.007 0.000 0.288 12 I C 0.191 176.247 176.117 -0.102 0.000 0.999 12 I CA -0.550 60.679 61.300 -0.118 0.000 1.129 12 I CB 2.259 40.160 38.000 -0.165 0.000 1.288 12 I HN 0.578 nan 8.210 nan 0.000 0.444 13 T N 1.013 115.512 114.554 -0.090 0.000 2.893 13 T HA 0.792 5.138 4.350 -0.007 0.000 0.291 13 T C -0.201 174.445 174.700 -0.089 0.000 1.028 13 T CA -0.676 61.373 62.100 -0.084 0.000 0.995 13 T CB 2.075 70.902 68.868 -0.069 0.000 1.051 13 T HN 0.634 nan 8.240 nan 0.000 0.470 14 T N -1.117 113.396 114.554 -0.068 0.000 2.724 14 T HA 0.635 4.981 4.350 -0.007 0.000 0.274 14 T C -2.020 172.659 174.700 -0.034 0.000 0.984 14 T CA -1.889 60.179 62.100 -0.054 0.000 1.024 14 T CB 0.795 69.647 68.868 -0.026 0.000 1.320 14 T HN 0.277 nan 8.240 nan 0.000 0.555 15 P HA 0.030 nan 4.420 nan 0.000 0.216 15 P C 1.158 178.463 177.300 0.008 0.000 1.150 15 P CA 1.135 64.234 63.100 -0.002 0.000 0.843 15 P CB 0.102 31.809 31.700 0.012 0.000 0.787 16 R N -2.263 118.251 120.500 0.023 0.000 2.373 16 R HA 0.309 4.645 4.340 -0.007 0.000 0.221 16 R C 0.409 176.685 176.300 -0.041 0.000 0.893 16 R CA 0.010 56.127 56.100 0.029 0.000 1.049 16 R CB 0.328 30.707 30.300 0.132 0.000 1.119 16 R HN 0.200 nan 8.270 nan 0.000 0.535 17 L N 0.584 121.771 121.223 -0.060 0.000 2.341 17 L HA 0.471 4.806 4.340 -0.007 0.000 0.267 17 L C -0.666 176.140 176.870 -0.107 0.000 1.009 17 L CA -0.951 53.817 54.840 -0.120 0.000 0.819 17 L CB 2.083 44.068 42.059 -0.122 0.000 1.323 17 L HN -0.097 nan 8.230 nan 0.000 0.425 18 Q N 1.897 121.620 119.800 -0.129 0.000 2.321 18 Q HA 0.613 4.949 4.340 -0.007 0.000 0.270 18 Q C -1.906 174.014 176.000 -0.134 0.000 1.032 18 Q CA -0.722 55.012 55.803 -0.114 0.000 0.784 18 Q CB 2.078 30.757 28.738 -0.098 0.000 1.264 18 Q HN 0.451 nan 8.270 nan 0.000 0.448 19 L N 4.047 125.191 121.223 -0.133 0.000 2.329 19 L HA 0.549 4.885 4.340 -0.007 0.000 0.279 19 L C -0.689 176.091 176.870 -0.150 0.000 1.014 19 L CA -0.020 54.730 54.840 -0.151 0.000 0.814 19 L CB 1.857 43.818 42.059 -0.163 0.000 1.257 19 L HN 0.745 nan 8.230 nan 0.000 0.424 20 Q N 1.972 121.689 119.800 -0.138 0.000 2.578 20 Q HA 0.494 4.830 4.340 -0.007 0.000 0.284 20 Q C -1.419 174.517 176.000 -0.107 0.000 0.960 20 Q CA -1.153 54.575 55.803 -0.124 0.000 0.809 20 Q CB 1.671 30.369 28.738 -0.067 0.000 1.462 20 Q HN 0.293 nan 8.270 nan 0.000 0.392 21 L N 2.681 123.822 121.223 -0.137 0.000 2.540 21 L HA 0.231 4.567 4.340 -0.007 0.000 0.276 21 L C -2.229 174.665 176.870 0.040 0.000 1.212 21 L CA -0.784 53.962 54.840 -0.157 0.000 0.893 21 L CB 0.216 41.988 42.059 -0.478 0.000 1.138 21 L HN 0.526 nan 8.230 nan 0.000 0.491 22 P HA 0.156 nan 4.420 nan 0.000 0.276 22 P C -0.516 176.991 177.300 0.344 0.000 1.264 22 P CA -0.450 62.747 63.100 0.162 0.000 0.769 22 P CB 0.181 31.947 31.700 0.111 0.000 0.840 23 T N -0.412 114.317 114.554 0.293 0.000 2.667 23 T HA 0.016 4.362 4.350 -0.007 0.000 0.305 23 T C 1.294 176.088 174.700 0.156 0.000 1.022 23 T CA -0.267 61.954 62.100 0.202 0.000 0.995 23 T CB 0.581 69.493 68.868 0.073 0.000 1.026 23 T HN 0.463 nan 8.240 nan 0.000 0.527 24 E N 0.023 120.288 120.200 0.108 0.000 2.058 24 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 24 E C 2.006 178.664 176.600 0.097 0.000 0.997 24 E CA 1.539 58.017 56.400 0.131 0.000 0.801 24 E CB -0.181 29.578 29.700 0.100 0.000 0.746 24 E HN 0.765 nan 8.360 nan 0.000 0.450 25 E N 0.722 120.960 120.200 0.064 0.000 2.051 25 E HA -0.156 4.190 4.350 -0.007 0.000 0.192 25 E C 2.153 178.783 176.600 0.049 0.000 0.991 25 E CA 1.303 57.733 56.400 0.049 0.000 0.799 25 E CB -0.351 29.366 29.700 0.029 0.000 0.748 25 E HN 0.383 nan 8.360 nan 0.000 0.449 26 L N -0.274 120.981 121.223 0.054 0.000 2.046 26 L HA -0.233 4.102 4.340 -0.007 0.000 0.208 26 L C 2.641 179.546 176.870 0.059 0.000 1.077 26 L CA 1.209 56.076 54.840 0.045 0.000 0.747 26 L CB -0.587 41.498 42.059 0.044 0.000 0.896 26 L HN 0.315 nan 8.230 nan 0.000 0.432 27 C N -0.054 119.294 119.300 0.079 0.000 2.413 27 C HA -0.183 4.273 4.460 -0.007 0.000 0.276 27 C C 2.416 177.437 174.990 0.052 0.000 1.248 27 C CA 0.659 59.716 59.018 0.064 0.000 1.742 27 C CB -0.856 26.910 27.740 0.043 0.000 2.017 27 C HN 0.551 nan 8.230 nan 0.000 0.481 28 D N 0.219 120.652 120.400 0.055 0.000 2.144 28 D HA -0.112 4.523 4.640 -0.007 0.000 0.200 28 D C 2.332 178.664 176.300 0.053 0.000 0.978 28 D CA 1.111 55.140 54.000 0.049 0.000 0.833 28 D CB -0.510 40.323 40.800 0.055 0.000 0.961 28 D HN 0.622 nan 8.370 nan 0.000 0.470 29 Q N -0.046 119.785 119.800 0.052 0.000 2.119 29 Q HA -0.045 4.291 4.340 -0.007 0.000 0.201 29 Q C 2.465 178.516 176.000 0.085 0.000 0.972 29 Q CA 0.631 56.466 55.803 0.053 0.000 0.847 29 Q CB -0.040 28.714 28.738 0.027 0.000 0.903 29 Q HN 0.304 nan 8.270 nan 0.000 0.433 30 L N 0.289 121.577 121.223 0.108 0.000 2.046 30 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 30 L C 2.296 179.304 176.870 0.230 0.000 1.077 30 L CA 1.058 56.034 54.840 0.227 0.000 0.747 30 L CB -0.401 41.819 42.059 0.270 0.000 0.896 30 L HN 0.252 nan 8.230 nan 0.000 0.432 31 I N -0.307 120.333 120.570 0.116 0.000 2.226 31 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 31 I C 2.108 178.256 176.117 0.051 0.000 1.100 31 I CA 1.108 62.435 61.300 0.045 0.000 1.374 31 I CB -0.433 37.571 38.000 0.008 0.000 1.057 31 I HN 0.277 nan 8.210 nan 0.000 0.413 32 D N 0.535 120.977 120.400 0.070 0.000 2.104 32 D HA -0.158 4.478 4.640 -0.007 0.000 0.194 32 D C 2.213 178.573 176.300 0.099 0.000 0.994 32 D CA 1.665 55.707 54.000 0.070 0.000 0.830 32 D CB -0.443 40.398 40.800 0.069 0.000 0.959 32 D HN 0.258 nan 8.370 nan 0.000 0.452 33 T N 1.194 115.840 114.554 0.153 0.000 2.684 33 T HA -0.104 4.241 4.350 -0.007 0.000 0.267 33 T C 2.232 177.042 174.700 0.184 0.000 1.036 33 T CA 0.645 62.885 62.100 0.232 0.000 1.148 33 T CB -0.280 68.782 68.868 0.322 0.000 0.863 33 T HN 0.160 nan 8.240 nan 0.000 0.436 34 I N 0.764 121.390 120.570 0.094 0.000 2.208 34 I HA -0.163 4.003 4.170 -0.007 0.000 0.245 34 I C 2.161 178.255 176.117 -0.039 0.000 1.097 34 I CA 1.276 62.526 61.300 -0.083 0.000 1.363 34 I CB -0.403 37.437 38.000 -0.268 0.000 1.051 34 I HN 0.215 nan 8.210 nan 0.000 0.413 35 L N 0.149 121.368 121.223 -0.007 0.000 2.275 35 L HA -0.114 4.222 4.340 -0.007 0.000 0.215 35 L C 1.239 178.115 176.870 0.010 0.000 1.119 35 L CA 0.583 55.420 54.840 -0.004 0.000 0.790 35 L CB -0.545 41.517 42.059 0.004 0.000 0.919 35 L HN 0.274 nan 8.230 nan 0.000 0.443 57 D N 1.015 121.428 120.400 0.022 0.000 2.348 57 D HA 0.016 4.652 4.640 -0.007 0.000 0.211 57 D C 1.723 178.052 176.300 0.047 0.000 0.998 57 D CA 0.220 54.252 54.000 0.053 0.000 0.873 57 D CB 0.456 41.284 40.800 0.048 0.000 0.925 57 D HN 0.019 nan 8.370 nan 0.000 0.524 58 L N 1.503 122.728 121.223 0.003 0.000 2.046 58 L HA -0.026 4.310 4.340 -0.007 0.000 0.208 58 L C -0.930 175.913 176.870 -0.044 0.000 1.077 58 L CA 1.975 56.792 54.840 -0.038 0.000 0.747 58 L CB -1.349 40.671 42.059 -0.064 0.000 0.896 58 L HN -0.076 nan 8.230 nan 0.000 0.432 59 P HA -0.233 nan 4.420 nan 0.000 0.213 59 P C 1.764 179.048 177.300 -0.027 0.000 1.170 59 P CA 1.594 64.686 63.100 -0.014 0.000 0.898 59 P CB -0.289 31.428 31.700 0.029 0.000 0.787 60 F N 0.417 120.320 119.950 -0.080 0.000 2.171 60 F HA -0.180 4.343 4.527 -0.007 0.000 0.300 60 F C 1.819 177.555 175.800 -0.106 0.000 1.090 60 F CA 1.460 59.404 58.000 -0.093 0.000 1.293 60 F CB -0.828 38.160 39.000 -0.020 0.000 1.013 60 F HN -0.182 nan 8.300 nan 0.000 0.486 61 N N -0.038 118.595 118.700 -0.112 0.000 2.104 61 N HA -0.166 4.570 4.740 -0.007 0.000 0.190 61 N C 1.818 177.179 175.510 -0.248 0.000 1.024 61 N CA 2.178 55.122 53.050 -0.177 0.000 0.853 61 N CB -0.998 37.446 38.487 -0.071 0.000 1.008 61 N HN 0.304 nan 8.380 nan 0.000 0.424 62 T N 1.752 116.174 114.554 -0.221 0.000 2.746 62 T HA -0.003 4.343 4.350 -0.007 0.000 0.267 62 T C 2.171 176.683 174.700 -0.314 0.000 1.039 62 T CA 0.605 62.589 62.100 -0.193 0.000 1.142 62 T CB -0.296 68.482 68.868 -0.150 0.000 0.866 62 T HN 0.130 nan 8.240 nan 0.000 0.444 63 L N 0.845 121.738 121.223 -0.551 0.000 2.017 63 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 63 L C 2.938 179.066 176.870 -1.235 0.000 1.073 63 L CA 1.287 55.495 54.840 -1.053 0.000 0.745 63 L CB -0.588 40.664 42.059 -1.345 0.000 0.894 63 L HN 0.301 nan 8.230 nan 0.000 0.432 64 S N -1.105 114.023 115.700 -0.954 0.000 2.368 64 S HA -0.279 4.187 4.470 -0.007 0.000 0.225 64 S C 2.055 176.560 174.600 -0.159 0.000 1.030 64 S CA 1.541 59.438 58.200 -0.505 0.000 0.999 64 S CB -0.266 62.521 63.200 -0.689 0.000 0.844 64 S HN 0.569 nan 8.310 nan 0.000 0.459 65 H N 1.061 119.984 119.070 -0.245 0.000 2.321 65 H HA 0.050 4.601 4.556 -0.007 0.000 0.300 65 H C 1.935 177.239 175.328 -0.040 0.000 1.087 65 H CA 2.181 58.169 56.048 -0.100 0.000 1.319 65 H CB -0.513 29.195 29.762 -0.090 0.000 1.379 65 H HN 0.367 nan 8.280 nan 0.000 0.501 66 L N -1.128 120.006 121.223 -0.149 0.000 2.017 66 L HA -0.231 4.105 4.340 -0.007 0.000 0.208 66 L C 2.379 179.272 176.870 0.039 0.000 1.073 66 L CA 1.084 55.862 54.840 -0.104 0.000 0.745 66 L CB -0.578 41.433 42.059 -0.080 0.000 0.894 66 L HN 0.408 nan 8.230 nan 0.000 0.432 67 W N 0.649 121.928 121.300 -0.035 0.000 2.321 67 W HA -0.208 4.447 4.660 -0.007 0.000 0.306 67 W C 2.679 179.180 176.519 -0.030 0.000 1.217 67 W CA 1.023 58.358 57.345 -0.017 0.000 1.257 67 W CB -1.045 28.401 29.460 -0.023 0.000 1.145 67 W HN 0.318 nan 8.180 nan 0.000 0.509 68 Q N -0.380 119.521 119.800 0.168 0.000 2.119 68 Q HA -0.203 4.133 4.340 -0.007 0.000 0.201 68 Q C 2.273 178.293 176.000 0.034 0.000 0.972 68 Q CA 1.529 57.379 55.803 0.078 0.000 0.847 68 Q CB -0.365 28.402 28.738 0.048 0.000 0.903 68 Q HN 0.413 nan 8.270 nan 0.000 0.433 69 Q N 0.156 119.938 119.800 -0.029 0.000 2.049 69 Q HA -0.109 4.227 4.340 -0.007 0.000 0.198 69 Q C 2.199 178.260 176.000 0.103 0.000 0.971 69 Q CA 0.916 56.718 55.803 -0.002 0.000 0.833 69 Q CB -0.038 28.650 28.738 -0.083 0.000 0.896 69 Q HN 0.359 nan 8.270 nan 0.000 0.434 70 L N 0.178 121.470 121.223 0.114 0.000 2.013 70 L HA -0.260 4.076 4.340 -0.007 0.000 0.212 70 L C 2.409 179.332 176.870 0.087 0.000 1.073 70 L CA 1.355 56.278 54.840 0.138 0.000 0.753 70 L CB -0.538 41.637 42.059 0.194 0.000 0.890 70 L HN 0.234 nan 8.230 nan 0.000 0.432 71 A N -0.402 122.457 122.820 0.065 0.000 2.067 71 A HA 0.032 4.348 4.320 -0.007 0.000 0.217 71 A C 2.213 179.812 177.584 0.024 0.000 1.156 71 A CA 1.167 53.204 52.037 0.001 0.000 0.683 71 A CB -0.729 18.275 19.000 0.007 0.000 0.808 71 A HN 0.441 nan 8.150 nan 0.000 0.455 72 G N -1.604 107.242 108.800 0.078 0.000 2.985 72 G HA2 0.184 4.140 3.960 -0.007 0.000 0.209 72 G HA3 0.184 4.140 3.960 -0.007 0.000 0.209 72 G C 0.301 175.276 174.900 0.125 0.000 1.165 72 G CA -0.372 44.775 45.100 0.078 0.000 0.776 72 G HN 0.385 nan 8.290 nan 0.000 0.541 73 F N 2.120 122.102 119.950 0.053 0.000 2.590 73 F HA 0.350 4.872 4.527 -0.007 0.000 0.389 73 F C 0.478 176.342 175.800 0.107 0.000 1.049 73 F CA 0.211 58.292 58.000 0.134 0.000 1.199 73 F CB 0.420 39.530 39.000 0.184 0.000 1.058 73 F HN -0.126 nan 8.300 nan 0.000 0.556 74 K N 5.781 125.996 120.400 -0.307 0.000 2.469 74 K HA 0.330 4.646 4.320 -0.007 0.000 0.254 74 K C 0.724 177.159 176.600 -0.275 0.000 0.939 74 K CA -1.037 55.162 56.287 -0.148 0.000 0.812 74 K CB 2.190 34.670 32.500 -0.033 0.000 1.301 74 K HN 0.545 nan 8.250 nan 0.000 0.433 75 R N 0.690 121.162 120.500 -0.047 0.000 2.119 75 R HA -0.178 4.158 4.340 -0.007 0.000 0.246 75 R C 0.499 176.913 176.300 0.190 0.000 1.146 75 R CA 1.884 58.039 56.100 0.091 0.000 0.962 75 R CB -0.018 30.363 30.300 0.135 0.000 0.863 75 R HN 0.563 nan 8.270 nan 0.000 0.442 76 D N -0.731 119.721 120.400 0.086 0.000 2.339 76 D HA 0.024 4.660 4.640 -0.007 0.000 0.217 76 D C -0.504 175.782 176.300 -0.024 0.000 1.050 76 D CA 0.527 54.562 54.000 0.058 0.000 0.856 76 D CB 0.514 41.336 40.800 0.037 0.000 0.922 76 D HN 0.075 nan 8.370 nan 0.000 0.518 77 D N 0.788 121.148 120.400 -0.067 0.000 2.296 77 D HA 0.045 4.681 4.640 -0.007 0.000 0.224 77 D C -1.279 174.936 176.300 -0.141 0.000 1.324 77 D CA -0.585 53.328 54.000 -0.144 0.000 0.940 77 D CB 0.295 41.049 40.800 -0.078 0.000 1.492 77 D HN 0.018 nan 8.370 nan 0.000 0.531 78 W N 1.694 122.870 121.300 -0.205 0.000 2.950 78 W HA 0.763 5.419 4.660 -0.008 0.000 0.340 78 W C -1.276 175.221 176.519 -0.037 0.000 1.139 78 W CA -1.213 55.972 57.345 -0.266 0.000 1.188 78 W CB 1.326 30.384 29.460 -0.670 0.000 1.426 78 W HN 0.226 nan 8.180 nan 0.000 0.531 79 S N 1.934 117.891 115.700 0.429 0.000 2.594 79 S HA 0.557 5.022 4.470 -0.007 0.000 0.296 79 S C -1.807 173.066 174.600 0.454 0.000 1.124 79 S CA -0.520 57.898 58.200 0.362 0.000 1.011 79 S CB 1.219 64.516 63.200 0.163 0.000 1.016 79 S HN 0.420 nan 8.310 nan 0.000 0.485 80 L N 7.402 128.892 121.223 0.445 0.000 2.356 80 L HA 0.572 4.908 4.340 -0.007 0.000 0.264 80 L C -2.433 174.518 176.870 0.135 0.000 1.029 80 L CA -1.898 53.112 54.840 0.284 0.000 0.897 80 L CB 1.476 43.711 42.059 0.294 0.000 1.256 80 L HN 0.403 nan 8.230 nan 0.000 0.444 81 P HA 0.234 nan 4.420 nan 0.000 0.287 81 P C -1.014 176.275 177.300 -0.017 0.000 1.307 81 P CA -0.162 62.966 63.100 0.047 0.000 0.777 81 P CB 0.810 32.548 31.700 0.064 0.000 0.883 82 L N 3.173 124.359 121.223 -0.061 0.000 2.272 82 L HA 0.553 4.889 4.340 -0.007 0.000 0.289 82 L C 0.952 177.740 176.870 -0.137 0.000 1.032 82 L CA -1.052 53.722 54.840 -0.111 0.000 0.810 82 L CB 1.407 43.377 42.059 -0.149 0.000 1.205 82 L HN 0.332 nan 8.230 nan 0.000 0.422 83 A N 3.833 126.582 122.820 -0.119 0.000 2.511 83 A HA 0.403 4.719 4.320 -0.007 0.000 0.242 83 A C -0.072 177.395 177.584 -0.195 0.000 1.069 83 A CA -0.154 51.791 52.037 -0.152 0.000 0.763 83 A CB 0.215 19.161 19.000 -0.090 0.000 1.001 83 A HN 0.458 nan 8.150 nan 0.000 0.498 84 V N 4.549 124.304 119.914 -0.266 0.000 2.347 84 V HA 0.335 4.451 4.120 -0.007 0.000 0.280 84 V C -0.021 175.889 176.094 -0.306 0.000 1.021 84 V CA -0.156 61.977 62.300 -0.279 0.000 0.847 84 V CB 0.758 32.392 31.823 -0.314 0.000 0.990 84 V HN 0.701 nan 8.190 nan 0.000 0.444 85 L N 5.406 126.473 121.223 -0.260 0.000 2.322 85 L HA 0.656 4.992 4.340 -0.007 0.000 0.281 85 L C -0.666 176.030 176.870 -0.290 0.000 1.014 85 L CA -0.798 53.889 54.840 -0.254 0.000 0.815 85 L CB 2.115 44.073 42.059 -0.168 0.000 1.247 85 L HN 0.337 nan 8.230 nan 0.000 0.421 86 V N 2.220 121.932 119.914 -0.337 0.000 2.326 86 V HA 0.201 4.317 4.120 -0.007 0.000 0.281 86 V C -0.611 175.374 176.094 -0.181 0.000 1.015 86 V CA -0.632 61.481 62.300 -0.312 0.000 0.823 86 V CB 1.167 32.699 31.823 -0.485 0.000 1.009 86 V HN 0.814 nan 8.190 nan 0.000 0.436 87 D N 4.697 125.028 120.400 -0.115 0.000 2.740 87 D HA -0.205 4.431 4.640 -0.007 0.000 0.231 87 D C 1.396 177.654 176.300 -0.070 0.000 1.194 87 D CA 1.622 55.581 54.000 -0.068 0.000 0.673 87 D CB -0.996 39.782 40.800 -0.035 0.000 0.995 87 D HN 1.314 nan 8.370 nan 0.000 0.411 88 G N -0.543 108.206 108.800 -0.084 0.000 2.284 88 G HA2 -0.390 3.566 3.960 -0.007 0.000 0.261 88 G HA3 -0.390 3.566 3.960 -0.007 0.000 0.261 88 G C 0.369 175.218 174.900 -0.085 0.000 0.997 88 G CA 0.405 45.462 45.100 -0.072 0.000 0.621 88 G HN 0.446 nan 8.290 nan 0.000 0.534 89 R N 0.840 121.270 120.500 -0.116 0.000 2.265 89 R HA 0.631 4.966 4.340 -0.007 0.000 0.314 89 R C 0.409 176.567 176.300 -0.237 0.000 1.053 89 R CA 0.216 56.233 56.100 -0.139 0.000 0.931 89 R CB 1.045 31.274 30.300 -0.118 0.000 1.024 89 R HN 0.655 nan 8.270 nan 0.000 0.457 90 A N 3.217 125.924 122.820 -0.190 0.000 2.376 90 A HA 0.225 4.541 4.320 -0.007 0.000 0.298 90 A C 1.292 178.682 177.584 -0.322 0.000 1.271 90 A CA -0.570 51.335 52.037 -0.220 0.000 0.926 90 A CB 0.010 18.948 19.000 -0.104 0.000 1.141 90 A HN 0.658 nan 8.150 nan 0.000 0.539 91 V N 1.033 120.633 119.914 -0.523 0.000 3.590 91 V HA 0.603 4.718 4.120 -0.007 0.000 0.265 91 V C 0.765 176.594 176.094 -0.441 0.000 1.239 91 V CA 0.832 62.696 62.300 -0.726 0.000 1.117 91 V CB -0.800 30.360 31.823 -1.105 0.000 0.818 91 V HN 1.435 nan 8.190 nan 0.000 0.451 92 G N -0.962 107.464 108.800 -0.624 0.000 2.321 92 G HA2 0.487 4.443 3.960 -0.007 0.000 0.296 92 G HA3 0.487 4.443 3.960 -0.007 0.000 0.296 92 G C -1.859 172.402 174.900 -1.066 0.000 1.287 92 G CA 0.055 44.441 45.100 -1.191 0.000 0.846 92 G HN 0.409 nan 8.290 nan 0.000 0.508 93 V N 0.315 119.456 119.914 -1.288 0.000 2.588 93 V HA 0.685 4.801 4.120 -0.007 0.000 0.304 93 V C -0.643 175.202 176.094 -0.415 0.000 1.042 93 V CA -0.593 61.302 62.300 -0.676 0.000 0.877 93 V CB 1.716 33.262 31.823 -0.463 0.000 0.996 93 V HN 0.876 nan 8.190 nan 0.000 0.425 94 Q N 3.429 123.090 119.800 -0.232 0.000 2.357 94 Q HA 0.757 5.093 4.340 -0.007 0.000 0.266 94 Q C -0.573 175.394 176.000 -0.055 0.000 1.021 94 Q CA -0.094 55.636 55.803 -0.121 0.000 0.784 94 Q CB 1.650 30.328 28.738 -0.101 0.000 1.243 94 Q HN 0.983 nan 8.270 nan 0.000 0.465 95 A N 3.544 126.365 122.820 0.002 0.000 2.306 95 A HA 0.815 5.131 4.320 -0.007 0.000 0.330 95 A C -1.495 176.136 177.584 0.078 0.000 1.146 95 A CA -0.602 51.469 52.037 0.056 0.000 0.827 95 A CB 0.975 20.032 19.000 0.095 0.000 1.178 95 A HN 0.695 nan 8.150 nan 0.000 0.490 96 L N 0.798 122.107 121.223 0.142 0.000 2.408 96 L HA 0.723 5.059 4.340 -0.007 0.000 0.268 96 L C -0.352 176.677 176.870 0.266 0.000 0.986 96 L CA 0.379 55.335 54.840 0.192 0.000 0.820 96 L CB 2.273 44.487 42.059 0.259 0.000 1.303 96 L HN 0.665 nan 8.230 nan 0.000 0.411 97 S N 1.627 117.320 115.700 -0.013 0.000 2.569 97 S HA 0.873 5.339 4.470 -0.007 0.000 0.280 97 S C -1.431 172.714 174.600 -0.759 0.000 1.111 97 S CA -0.667 57.346 58.200 -0.312 0.000 0.887 97 S CB 1.969 65.081 63.200 -0.146 0.000 1.095 97 S HN 0.622 nan 8.310 nan 0.000 0.476 98 S N 1.127 116.110 115.700 -1.194 0.000 2.548 98 S HA 0.465 4.931 4.470 -0.007 0.000 0.278 98 S C -1.877 172.321 174.600 -0.669 0.000 1.150 98 S CA -0.718 56.967 58.200 -0.858 0.000 0.907 98 S CB 1.094 63.787 63.200 -0.844 0.000 1.108 98 S HN 0.617 nan 8.310 nan 0.000 0.459 99 K N 2.406 122.622 120.400 -0.308 0.000 2.235 99 K HA 0.328 4.644 4.320 -0.007 0.000 0.266 99 K C -0.834 175.715 176.600 -0.085 0.000 0.980 99 K CA -0.236 55.941 56.287 -0.183 0.000 0.849 99 K CB 0.538 32.967 32.500 -0.117 0.000 1.098 99 K HN 0.770 nan 8.250 nan 0.000 0.445 100 D N 3.587 123.965 120.400 -0.036 0.000 2.870 100 D HA -0.237 4.399 4.640 -0.007 0.000 0.228 100 D C 0.520 176.849 176.300 0.049 0.000 1.147 100 D CA 0.702 54.710 54.000 0.013 0.000 0.757 100 D CB -1.304 39.488 40.800 -0.013 0.000 1.091 100 D HN 0.612 nan 8.370 nan 0.000 0.429 101 F N 0.998 120.932 119.950 -0.026 0.000 2.087 101 F HA -0.129 4.393 4.527 -0.008 0.000 0.299 101 F C -0.828 175.029 175.800 0.097 0.000 1.100 101 F CA 1.831 59.861 58.000 0.049 0.000 1.226 101 F CB -0.956 38.171 39.000 0.211 0.000 0.983 101 F HN 0.109 nan 8.300 nan 0.000 0.479 102 P HA -0.149 nan 4.420 nan 0.000 0.219 102 P C 1.725 178.913 177.300 -0.187 0.000 1.146 102 P CA 1.784 64.823 63.100 -0.102 0.000 0.808 102 P CB -0.068 31.680 31.700 0.080 0.000 0.779 103 I N -1.282 119.208 120.570 -0.133 0.000 2.385 103 I HA -0.121 4.045 4.170 -0.007 0.000 0.244 103 I C 2.335 178.360 176.117 -0.153 0.000 1.089 103 I CA 1.812 63.046 61.300 -0.111 0.000 1.410 103 I CB -1.053 36.915 38.000 -0.054 0.000 1.117 103 I HN 0.020 nan 8.210 nan 0.000 0.429 104 T N -2.171 112.287 114.554 -0.160 0.000 2.942 104 T HA -0.042 4.303 4.350 -0.007 0.000 0.265 104 T C 1.152 175.739 174.700 -0.188 0.000 1.062 104 T CA 0.049 62.073 62.100 -0.128 0.000 1.139 104 T CB 0.017 68.846 68.868 -0.065 0.000 0.883 104 T HN 0.154 nan 8.240 nan 0.000 0.468 105 R N 1.073 121.309 120.500 -0.441 0.000 3.627 105 R HA -0.142 4.194 4.340 -0.007 0.000 0.281 105 R C -0.142 176.135 176.300 -0.037 0.000 1.140 105 R CA 0.786 56.561 56.100 -0.542 0.000 0.761 105 R CB -2.619 27.488 30.300 -0.322 0.000 1.181 105 R HN 0.839 nan 8.270 nan 0.000 0.472 106 Q N 0.338 120.190 119.800 0.086 0.000 2.333 106 Q HA 0.571 4.907 4.340 -0.007 0.000 0.267 106 Q C -0.347 175.760 176.000 0.179 0.000 1.012 106 Q CA -0.684 55.197 55.803 0.131 0.000 0.824 106 Q CB 2.142 30.912 28.738 0.053 0.000 1.290 106 Q HN 0.163 nan 8.270 nan 0.000 0.449 107 V N -0.060 119.899 119.914 0.074 0.000 2.960 107 V HA 0.729 4.845 4.120 -0.007 0.000 0.315 107 V C -1.166 174.909 176.094 -0.031 0.000 1.087 107 V CA -0.800 61.474 62.300 -0.043 0.000 0.982 107 V CB 2.080 33.836 31.823 -0.112 0.000 1.039 107 V HN 0.874 nan 8.190 nan 0.000 0.437 108 D N 0.969 121.334 120.400 -0.059 0.000 2.433 108 D HA 0.780 5.416 4.640 -0.007 0.000 0.236 108 D C -0.514 175.791 176.300 0.010 0.000 1.026 108 D CA 0.105 54.102 54.000 -0.006 0.000 0.884 108 D CB 2.442 43.225 40.800 -0.029 0.000 1.384 108 D HN 1.172 nan 8.370 nan 0.000 0.477 109 S N 0.740 116.466 115.700 0.044 0.000 2.599 109 S HA 0.963 5.429 4.470 -0.007 0.000 0.287 109 S C -0.131 174.491 174.600 0.036 0.000 1.105 109 S CA -0.741 57.488 58.200 0.048 0.000 0.899 109 S CB 1.927 65.168 63.200 0.068 0.000 1.100 109 S HN 0.602 nan 8.310 nan 0.000 0.482 110 G N -0.014 108.812 108.800 0.044 0.000 2.684 110 G HA2 0.777 4.732 3.960 -0.007 0.000 0.290 110 G HA3 0.777 4.732 3.960 -0.007 0.000 0.290 110 G C -1.078 173.857 174.900 0.059 0.000 1.425 110 G CA -0.326 44.802 45.100 0.047 0.000 0.822 110 G HN 1.799 nan 8.290 nan 0.000 0.482 111 S N -0.720 115.031 115.700 0.084 0.000 2.595 111 S HA 0.801 5.267 4.470 -0.007 0.000 0.270 111 S C -1.545 173.164 174.600 0.181 0.000 1.145 111 S CA -0.930 57.302 58.200 0.054 0.000 0.825 111 S CB 1.401 64.596 63.200 -0.009 0.000 1.107 111 S HN 1.854 nan 8.310 nan 0.000 0.461 112 W N 0.490 121.815 121.300 0.042 0.000 3.118 112 W HA 0.830 5.486 4.660 -0.006 0.000 0.328 112 W C -2.763 173.791 176.519 0.058 0.000 1.239 112 W CA -1.083 56.293 57.345 0.052 0.000 1.176 112 W CB 1.167 30.656 29.460 0.048 0.000 1.433 112 W HN 0.797 nan 8.180 nan 0.000 0.562 113 L N 2.272 123.731 121.223 0.393 0.000 2.436 113 L HA 0.686 5.022 4.340 -0.007 0.000 0.268 113 L C 0.429 177.602 176.870 0.505 0.000 0.974 113 L CA -0.221 54.776 54.840 0.263 0.000 0.826 113 L CB 1.741 43.914 42.059 0.190 0.000 1.291 113 L HN 0.733 nan 8.230 nan 0.000 0.406 114 G N 3.997 113.135 108.800 0.564 0.000 2.391 114 G HA2 0.181 4.137 3.960 -0.007 0.000 0.234 114 G HA3 0.181 4.137 3.960 -0.007 0.000 0.234 114 G C 1.000 176.116 174.900 0.361 0.000 1.284 114 G CA -0.223 45.211 45.100 0.557 0.000 0.873 114 G HN 0.837 nan 8.290 nan 0.000 0.549 115 L N 1.295 122.645 121.223 0.212 0.000 2.013 115 L HA -0.203 4.133 4.340 -0.007 0.000 0.212 115 L C 3.056 179.957 176.870 0.052 0.000 1.073 115 L CA 1.959 56.870 54.840 0.117 0.000 0.753 115 L CB -0.347 41.751 42.059 0.066 0.000 0.890 115 L HN 0.727 nan 8.230 nan 0.000 0.432 116 R N -0.543 119.911 120.500 -0.077 0.000 2.170 116 R HA -0.215 4.121 4.340 -0.007 0.000 0.242 116 R C 1.564 177.627 176.300 -0.395 0.000 1.145 116 R CA 1.664 57.572 56.100 -0.320 0.000 0.984 116 R CB -0.108 29.832 30.300 -0.599 0.000 0.869 116 R HN 0.357 nan 8.270 nan 0.000 0.455 117 Y N -0.046 120.337 120.300 0.138 0.000 2.458 117 Y HA 0.264 4.810 4.550 -0.007 0.000 0.256 117 Y C 0.281 176.347 175.900 0.276 0.000 1.159 117 Y CA -0.400 57.794 58.100 0.158 0.000 1.261 117 Y CB 0.325 38.879 38.460 0.156 0.000 1.119 117 Y HN 0.042 nan 8.280 nan 0.000 0.524 118 Q N -0.306 119.691 119.800 0.328 0.000 2.312 118 Q HA 0.403 4.738 4.340 -0.007 0.000 0.236 118 Q C 1.147 177.285 176.000 0.231 0.000 0.965 118 Q CA 0.393 56.349 55.803 0.256 0.000 0.894 118 Q CB 0.770 29.612 28.738 0.173 0.000 1.225 118 Q HN 0.498 nan 8.270 nan 0.000 0.478 119 G N 0.837 109.692 108.800 0.091 0.000 2.153 119 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.252 119 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.252 119 G C 0.053 174.810 174.900 -0.239 0.000 0.994 119 G CA 0.672 45.736 45.100 -0.060 0.000 0.698 119 G HN 0.800 nan 8.290 nan 0.000 0.521 120 H N -1.045 117.897 119.070 -0.214 0.000 2.672 120 H HA 0.434 4.986 4.556 -0.007 0.000 0.277 120 H C 2.006 177.058 175.328 -0.461 0.000 1.074 120 H CA 0.734 56.534 56.048 -0.415 0.000 1.173 120 H CB 0.779 30.083 29.762 -0.763 0.000 1.558 120 H HN 1.156 nan 8.280 nan 0.000 0.539 121 G N 0.238 108.936 108.800 -0.169 0.000 2.159 121 G HA2 -0.411 3.545 3.960 -0.007 0.000 0.256 121 G HA3 -0.411 3.545 3.960 -0.007 0.000 0.256 121 G C 0.605 175.509 174.900 0.005 0.000 0.977 121 G CA 0.641 45.693 45.100 -0.080 0.000 0.652 121 G HN 0.380 nan 8.290 nan 0.000 0.531 122 Y N 0.565 120.916 120.300 0.086 0.000 2.274 122 Y HA 0.080 4.626 4.550 -0.007 0.000 0.290 122 Y C 2.884 178.796 175.900 0.020 0.000 1.145 122 Y CA 1.346 59.470 58.100 0.041 0.000 1.203 122 Y CB -1.022 37.454 38.460 0.027 0.000 0.984 122 Y HN 0.261 nan 8.280 nan 0.000 0.533 123 G N -0.812 108.093 108.800 0.175 0.000 2.421 123 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.216 123 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.216 123 G C 1.760 176.706 174.900 0.077 0.000 1.171 123 G CA 1.678 46.837 45.100 0.100 0.000 0.775 123 G HN 0.361 nan 8.290 nan 0.000 0.543 124 T N 0.141 114.740 114.554 0.074 0.000 2.821 124 T HA -0.052 4.294 4.350 -0.007 0.000 0.267 124 T C 2.106 176.861 174.700 0.093 0.000 1.046 124 T CA 1.466 63.611 62.100 0.073 0.000 1.139 124 T CB -0.074 68.828 68.868 0.057 0.000 0.871 124 T HN 0.512 nan 8.240 nan 0.000 0.454 125 E N 1.080 121.339 120.200 0.099 0.000 2.107 125 E HA -0.104 4.242 4.350 -0.007 0.000 0.191 125 E C 2.357 179.003 176.600 0.076 0.000 0.982 125 E CA 0.845 57.303 56.400 0.096 0.000 0.809 125 E CB -0.143 29.628 29.700 0.119 0.000 0.756 125 E HN 0.607 nan 8.360 nan 0.000 0.459 126 M N -0.361 119.277 119.600 0.063 0.000 2.229 126 M HA -0.051 4.425 4.480 -0.007 0.000 0.264 126 M C 2.191 178.516 176.300 0.041 0.000 1.063 126 M CA 1.367 56.679 55.300 0.020 0.000 1.114 126 M CB -0.259 32.324 32.600 -0.029 0.000 1.387 126 M HN -0.126 nan 8.290 nan 0.000 0.420 127 R N 1.290 121.833 120.500 0.073 0.000 2.066 127 R HA 0.048 4.383 4.340 -0.007 0.000 0.232 127 R C 2.428 178.823 176.300 0.158 0.000 1.131 127 R CA 2.115 58.283 56.100 0.113 0.000 0.955 127 R CB -0.934 29.449 30.300 0.138 0.000 0.851 127 R HN 0.564 nan 8.270 nan 0.000 0.432 128 A N 0.280 123.202 122.820 0.171 0.000 1.948 128 A HA -0.154 4.162 4.320 -0.007 0.000 0.220 128 A C 2.346 180.067 177.584 0.228 0.000 1.177 128 A CA 1.965 54.139 52.037 0.228 0.000 0.636 128 A CB -1.094 18.017 19.000 0.184 0.000 0.815 128 A HN 0.505 nan 8.150 nan 0.000 0.449 129 A N -0.102 122.798 122.820 0.133 0.000 1.858 129 A HA -0.047 4.269 4.320 -0.007 0.000 0.216 129 A C 2.353 180.014 177.584 0.128 0.000 1.190 129 A CA 2.544 54.638 52.037 0.094 0.000 0.617 129 A CB -1.325 17.680 19.000 0.008 0.000 0.827 129 A HN 1.182 nan 8.150 nan 0.000 0.443 130 V N -1.930 118.033 119.914 0.081 0.000 2.548 130 V HA -0.124 3.992 4.120 -0.007 0.000 0.249 130 V C 2.269 178.377 176.094 0.023 0.000 1.055 130 V CA 1.699 64.040 62.300 0.068 0.000 1.065 130 V CB -1.010 30.832 31.823 0.032 0.000 0.681 130 V HN 0.440 nan 8.190 nan 0.000 0.462 131 L N -0.986 120.255 121.223 0.029 0.000 2.046 131 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 131 L C 2.665 179.373 176.870 -0.270 0.000 1.077 131 L CA 2.562 57.308 54.840 -0.157 0.000 0.747 131 L CB -0.783 41.339 42.059 0.105 0.000 0.896 131 L HN 0.438 nan 8.230 nan 0.000 0.432 132 Y N -0.164 120.140 120.300 0.006 0.000 2.200 132 Y HA -0.333 4.212 4.550 -0.009 0.000 0.290 132 Y C 2.484 178.321 175.900 -0.105 0.000 1.137 132 Y CA 1.508 59.677 58.100 0.114 0.000 1.163 132 Y CB -0.240 38.420 38.460 0.333 0.000 0.988 132 Y HN 0.063 nan 8.280 nan 0.000 0.518 133 F N 0.708 120.647 119.950 -0.019 0.000 2.069 133 F HA -0.247 4.276 4.527 -0.007 0.000 0.298 133 F C 2.372 177.874 175.800 -0.497 0.000 1.113 133 F CA 1.812 59.659 58.000 -0.254 0.000 1.214 133 F CB -1.085 37.771 39.000 -0.241 0.000 0.978 133 F HN 0.109 nan 8.300 nan 0.000 0.474 134 A N 0.120 122.602 122.820 -0.562 0.000 1.873 134 A HA -0.213 4.103 4.320 -0.007 0.000 0.218 134 A C 2.110 179.200 177.584 -0.824 0.000 1.193 134 A CA 2.177 53.749 52.037 -0.775 0.000 0.629 134 A CB -1.525 16.998 19.000 -0.795 0.000 0.826 134 A HN 0.420 nan 8.150 nan 0.000 0.447 135 F N -0.415 119.080 119.950 -0.758 0.000 2.187 135 F HA 0.138 4.662 4.527 -0.005 0.000 0.295 135 F C 2.778 178.157 175.800 -0.701 0.000 1.091 135 F CA 0.729 58.214 58.000 -0.859 0.000 1.308 135 F CB -0.769 37.265 39.000 -1.611 0.000 1.030 135 F HN 0.250 nan 8.300 nan 0.000 0.487 136 A N -0.564 121.877 122.820 -0.632 0.000 1.935 136 A HA -0.003 4.313 4.320 -0.007 0.000 0.214 136 A C 2.057 179.379 177.584 -0.438 0.000 1.178 136 A CA 1.152 52.900 52.037 -0.482 0.000 0.640 136 A CB -0.197 18.312 19.000 -0.817 0.000 0.825 136 A HN 0.223 nan 8.150 nan 0.000 0.447 137 E N -0.052 119.741 120.200 -0.677 0.000 2.175 137 E HA 0.144 4.490 4.350 -0.007 0.000 0.195 137 E C 1.859 177.956 176.600 -0.839 0.000 0.934 137 E CA 0.426 56.273 56.400 -0.921 0.000 0.870 137 E CB -0.423 28.270 29.700 -1.677 0.000 0.838 137 E HN 0.553 nan 8.360 nan 0.000 0.474 138 L N 0.905 121.563 121.223 -0.942 0.000 2.478 138 L HA 0.064 4.400 4.340 -0.007 0.000 0.223 138 L C 0.144 176.993 176.870 -0.035 0.000 1.140 138 L CA 0.345 54.879 54.840 -0.510 0.000 0.842 138 L CB -0.408 41.179 42.059 -0.787 0.000 0.953 138 L HN 0.106 nan 8.230 nan 0.000 0.452 139 E N -0.349 119.772 120.200 -0.132 0.000 2.476 139 E HA -0.212 4.134 4.350 -0.007 0.000 0.251 139 E C 0.438 177.093 176.600 0.093 0.000 1.130 139 E CA 0.158 56.551 56.400 -0.011 0.000 0.736 139 E CB -1.134 28.572 29.700 0.009 0.000 1.298 139 E HN 0.529 nan 8.360 nan 0.000 0.400 140 A N 0.585 123.481 122.820 0.126 0.000 2.466 140 A HA 0.072 4.388 4.320 -0.007 0.000 0.238 140 A C 1.255 178.980 177.584 0.234 0.000 1.074 140 A CA 0.216 52.372 52.037 0.198 0.000 0.774 140 A CB 0.464 19.448 19.000 -0.026 0.000 1.015 140 A HN 0.235 nan 8.150 nan 0.000 0.498 141 Q N -0.344 119.564 119.800 0.180 0.000 2.396 141 Q HA 0.228 4.563 4.340 -0.007 0.000 0.220 141 Q C -0.402 175.755 176.000 0.261 0.000 0.900 141 Q CA 0.758 56.666 55.803 0.175 0.000 0.925 141 Q CB 0.688 29.459 28.738 0.054 0.000 1.065 141 Q HN 0.510 nan 8.270 nan 0.000 0.535 142 V N 0.213 120.289 119.914 0.271 0.000 2.808 142 V HA 0.736 4.852 4.120 -0.007 0.000 0.308 142 V C -1.208 174.993 176.094 0.178 0.000 1.099 142 V CA -1.088 61.356 62.300 0.240 0.000 0.920 142 V CB 1.946 33.846 31.823 0.128 0.000 1.014 142 V HN 0.092 nan 8.190 nan 0.000 0.425 143 A N 2.422 125.359 122.820 0.196 0.000 2.355 143 A HA 0.958 5.274 4.320 -0.007 0.000 0.317 143 A C -0.080 177.641 177.584 0.228 0.000 1.094 143 A CA -0.291 51.795 52.037 0.082 0.000 0.764 143 A CB 1.663 20.613 19.000 -0.083 0.000 1.230 143 A HN 1.064 nan 8.150 nan 0.000 0.448 144 T N -1.113 113.579 114.554 0.229 0.000 2.930 144 T HA 0.848 5.194 4.350 -0.007 0.000 0.290 144 T C -0.134 174.721 174.700 0.259 0.000 1.052 144 T CA -0.418 61.852 62.100 0.282 0.000 1.017 144 T CB 1.689 70.646 68.868 0.147 0.000 1.137 144 T HN 1.438 nan 8.240 nan 0.000 0.511 145 S N -0.034 115.784 115.700 0.196 0.000 2.615 145 S HA 0.763 5.229 4.470 -0.007 0.000 0.269 145 S C -1.717 172.944 174.600 0.102 0.000 1.161 145 S CA -1.070 57.168 58.200 0.063 0.000 0.817 145 S CB 1.364 64.470 63.200 -0.157 0.000 1.131 145 S HN 1.217 nan 8.310 nan 0.000 0.467 146 R N 0.575 121.101 120.500 0.044 0.000 2.740 146 R HA 0.871 5.207 4.340 -0.007 0.000 0.273 146 R C -1.571 174.715 176.300 -0.022 0.000 0.998 146 R CA -0.834 55.277 56.100 0.020 0.000 0.900 146 R CB 1.635 31.878 30.300 -0.095 0.000 1.223 146 R HN 0.430 nan 8.270 nan 0.000 0.466 147 S N 1.258 116.958 115.700 0.000 0.000 2.548 147 S HA 0.462 4.928 4.470 -0.007 0.000 0.276 147 S C -0.988 173.577 174.600 -0.059 0.000 1.129 147 S CA -0.735 57.449 58.200 -0.026 0.000 0.931 147 S CB 0.764 64.059 63.200 0.159 0.000 1.068 147 S HN 0.384 nan 8.310 nan 0.000 0.480 148 F N 1.969 121.960 119.950 0.068 0.000 2.602 148 F HA 0.018 4.541 4.527 -0.007 0.000 0.367 148 F C 2.038 177.871 175.800 0.055 0.000 1.126 148 F CA -0.334 57.694 58.000 0.048 0.000 1.321 148 F CB 0.294 39.315 39.000 0.036 0.000 1.094 148 F HN 0.465 nan 8.300 nan 0.000 0.594 149 V N -0.633 119.429 119.914 0.245 0.000 2.720 149 V HA -0.196 3.920 4.120 -0.007 0.000 0.256 149 V C 1.142 177.314 176.094 0.130 0.000 1.082 149 V CA 1.771 64.160 62.300 0.148 0.000 1.101 149 V CB -0.903 30.980 31.823 0.100 0.000 0.693 149 V HN 0.810 nan 8.190 nan 0.000 0.479 150 D N -0.402 120.085 120.400 0.144 0.000 2.358 150 D HA 0.061 4.696 4.640 -0.007 0.000 0.224 150 D C 0.507 176.874 176.300 0.111 0.000 1.123 150 D CA -0.163 53.894 54.000 0.095 0.000 0.833 150 D CB -0.722 40.106 40.800 0.047 0.000 0.946 150 D HN 0.491 nan 8.370 nan 0.000 0.505 151 N N 1.588 120.380 118.700 0.153 0.000 3.044 151 N HA 0.158 4.894 4.740 -0.007 0.000 0.254 151 N C -1.684 173.886 175.510 0.100 0.000 1.253 151 N CA -2.003 51.130 53.050 0.137 0.000 0.944 151 N CB 1.324 39.921 38.487 0.183 0.000 1.217 151 N HN -0.083 nan 8.380 nan 0.000 0.498 152 P HA -0.128 nan 4.420 nan 0.000 0.218 152 P C 1.010 178.333 177.300 0.037 0.000 1.148 152 P CA 0.825 63.959 63.100 0.057 0.000 0.822 152 P CB 0.384 32.111 31.700 0.045 0.000 0.784 153 A N 0.368 123.213 122.820 0.041 0.000 1.858 153 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 153 A C 2.686 180.273 177.584 0.005 0.000 1.190 153 A CA 2.347 54.401 52.037 0.029 0.000 0.617 153 A CB -1.618 17.412 19.000 0.051 0.000 0.827 153 A HN 0.290 nan 8.150 nan 0.000 0.443 154 S N -0.434 115.274 115.700 0.013 0.000 2.368 154 S HA -0.122 4.344 4.470 -0.007 0.000 0.225 154 S C 1.929 176.448 174.600 -0.134 0.000 1.030 154 S CA 1.371 59.550 58.200 -0.035 0.000 0.999 154 S CB -0.604 62.599 63.200 0.005 0.000 0.844 154 S HN 0.462 nan 8.310 nan 0.000 0.459 155 I N 1.728 122.253 120.570 -0.075 0.000 2.151 155 I HA -0.224 3.942 4.170 -0.007 0.000 0.243 155 I C 2.848 178.839 176.117 -0.210 0.000 1.080 155 I CA 1.313 62.531 61.300 -0.136 0.000 1.339 155 I CB -0.615 37.433 38.000 0.080 0.000 1.039 155 I HN 0.402 nan 8.210 nan 0.000 0.409 156 A N 0.419 123.183 122.820 -0.094 0.000 1.902 156 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 156 A C 2.438 179.967 177.584 -0.091 0.000 1.181 156 A CA 1.733 53.728 52.037 -0.070 0.000 0.623 156 A CB -0.982 18.003 19.000 -0.025 0.000 0.818 156 A HN 0.246 nan 8.150 nan 0.000 0.443 157 V N -0.025 119.829 119.914 -0.099 0.000 2.282 157 V HA -0.272 3.844 4.120 -0.007 0.000 0.249 157 V C 2.804 178.822 176.094 -0.126 0.000 1.057 157 V CA 2.468 64.722 62.300 -0.078 0.000 1.032 157 V CB -0.936 30.849 31.823 -0.063 0.000 0.645 157 V HN 0.568 nan 8.190 nan 0.000 0.447 158 S N -0.673 114.800 115.700 -0.378 0.000 2.368 158 S HA -0.164 4.301 4.470 -0.007 0.000 0.225 158 S C 2.078 176.556 174.600 -0.203 0.000 1.030 158 S CA 1.403 59.232 58.200 -0.618 0.000 0.999 158 S CB -0.292 61.950 63.200 -1.597 0.000 0.844 158 S HN 0.547 nan 8.310 nan 0.000 0.459 159 R N 0.976 121.340 120.500 -0.227 0.000 2.073 159 R HA 0.052 4.388 4.340 -0.007 0.000 0.234 159 R C 2.499 178.813 176.300 0.023 0.000 1.134 159 R CA 1.028 57.102 56.100 -0.043 0.000 0.952 159 R CB -0.279 30.005 30.300 -0.027 0.000 0.850 159 R HN 0.317 nan 8.270 nan 0.000 0.433 160 R N 0.440 120.948 120.500 0.013 0.000 2.152 160 R HA -0.008 4.327 4.340 -0.007 0.000 0.232 160 R C 1.383 177.735 176.300 0.087 0.000 1.117 160 R CA 0.800 56.923 56.100 0.039 0.000 0.981 160 R CB -0.109 30.209 30.300 0.029 0.000 0.870 160 R HN 0.286 nan 8.270 nan 0.000 0.451 161 N N -0.209 118.584 118.700 0.153 0.000 2.383 161 N HA 0.005 4.741 4.740 -0.007 0.000 0.192 161 N C 0.611 176.244 175.510 0.205 0.000 1.141 161 N CA 0.856 54.042 53.050 0.226 0.000 0.851 161 N CB 1.235 39.930 38.487 0.346 0.000 0.976 161 N HN 0.380 nan 8.380 nan 0.000 0.465 162 G N 0.628 109.531 108.800 0.172 0.000 2.143 162 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.249 162 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.249 162 G C -0.171 174.829 174.900 0.166 0.000 0.981 162 G CA -0.188 44.984 45.100 0.119 0.000 0.665 162 G HN 0.381 nan 8.290 nan 0.000 0.528 163 Y N 0.723 121.078 120.300 0.091 0.000 2.379 163 Y HA 0.493 5.040 4.550 -0.006 0.000 0.337 163 Y C 1.625 177.639 175.900 0.189 0.000 1.238 163 Y CA -0.224 57.967 58.100 0.152 0.000 1.405 163 Y CB 0.535 39.087 38.460 0.153 0.000 1.310 163 Y HN 0.149 nan 8.280 nan 0.000 0.569 164 R N 0.769 121.495 120.500 0.377 0.000 2.758 164 R HA 0.190 4.526 4.340 -0.007 0.000 0.265 164 R C -1.139 175.341 176.300 0.299 0.000 1.016 164 R CA -1.184 55.084 56.100 0.280 0.000 1.040 164 R CB 0.848 31.248 30.300 0.166 0.000 1.152 164 R HN 0.645 nan 8.270 nan 0.000 0.503 165 D N 0.389 120.892 120.400 0.171 0.000 2.488 165 D HA -0.101 4.535 4.640 -0.007 0.000 0.238 165 D C 0.042 176.333 176.300 -0.015 0.000 1.138 165 D CA 0.641 54.644 54.000 0.004 0.000 0.873 165 D CB 0.480 41.272 40.800 -0.013 0.000 1.183 165 D HN 0.469 nan 8.370 nan 0.000 0.458 166 N N 1.672 120.306 118.700 -0.109 0.000 2.307 166 N HA 0.338 5.074 4.740 -0.007 0.000 0.248 166 N C -0.506 174.948 175.510 -0.094 0.000 1.322 166 N CA 0.437 53.454 53.050 -0.055 0.000 0.861 166 N CB 0.778 39.270 38.487 0.009 0.000 1.303 166 N HN 0.680 nan 8.380 nan 0.000 0.498 167 G N 0.104 108.824 108.800 -0.135 0.000 2.384 167 G HA2 0.074 4.030 3.960 -0.007 0.000 0.668 167 G HA3 0.074 4.030 3.960 -0.007 0.000 0.668 167 G C -2.184 172.636 174.900 -0.134 0.000 1.280 167 G CA -0.735 44.300 45.100 -0.108 0.000 0.992 167 G HN 0.218 nan 8.290 nan 0.000 0.512 168 L N 0.448 121.620 121.223 -0.085 0.000 2.410 168 L HA 0.869 5.205 4.340 -0.007 0.000 0.270 168 L C -0.925 175.919 176.870 -0.044 0.000 0.983 168 L CA -0.626 54.171 54.840 -0.071 0.000 0.822 168 L CB 2.022 44.052 42.059 -0.048 0.000 1.285 168 L HN 0.852 nan 8.230 nan 0.000 0.409 169 D N 2.400 122.780 120.400 -0.033 0.000 2.493 169 D HA 0.594 5.230 4.640 -0.007 0.000 0.239 169 D C -1.051 175.262 176.300 0.022 0.000 1.049 169 D CA -0.449 53.546 54.000 -0.009 0.000 1.008 169 D CB 2.118 42.907 40.800 -0.018 0.000 1.398 169 D HN 0.448 nan 8.370 nan 0.000 0.513 170 R N 0.295 120.815 120.500 0.034 0.000 2.621 170 R HA 0.662 4.998 4.340 -0.007 0.000 0.292 170 R C -0.857 175.486 176.300 0.071 0.000 0.969 170 R CA -1.023 55.112 56.100 0.058 0.000 0.887 170 R CB 2.039 32.361 30.300 0.038 0.000 1.180 170 R HN 0.298 nan 8.270 nan 0.000 0.450 171 V N -1.370 118.613 119.914 0.115 0.000 3.130 171 V HA 0.860 4.976 4.120 -0.007 0.000 0.310 171 V C -0.398 175.751 176.094 0.092 0.000 1.158 171 V CA -1.299 61.071 62.300 0.116 0.000 1.029 171 V CB 1.919 33.848 31.823 0.176 0.000 1.057 171 V HN 0.844 nan 8.190 nan 0.000 0.436 172 A N 2.200 125.059 122.820 0.065 0.000 2.409 172 A HA 0.741 5.057 4.320 -0.007 0.000 0.267 172 A C 0.205 177.805 177.584 0.027 0.000 1.127 172 A CA -0.343 51.713 52.037 0.031 0.000 0.795 172 A CB 0.114 19.127 19.000 0.021 0.000 1.061 172 A HN 0.988 nan 8.150 nan 0.000 0.502 173 R N 2.591 123.069 120.500 -0.036 0.000 2.473 173 R HA 0.358 4.694 4.340 -0.007 0.000 0.303 173 R C -0.737 175.501 176.300 -0.102 0.000 1.002 173 R CA -0.228 55.813 56.100 -0.099 0.000 0.884 173 R CB 0.302 30.411 30.300 -0.318 0.000 1.173 173 R HN 0.924 nan 8.270 nan 0.000 0.464 174 E N 2.696 122.856 120.200 -0.066 0.000 2.360 174 E HA -0.254 4.091 4.350 -0.007 0.000 0.238 174 E C 0.493 177.065 176.600 -0.047 0.000 1.186 174 E CA 0.846 57.211 56.400 -0.057 0.000 0.719 174 E CB -1.105 28.551 29.700 -0.074 0.000 1.236 174 E HN 1.174 nan 8.360 nan 0.000 0.386 175 G N -1.769 107.010 108.800 -0.035 0.000 2.159 175 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.256 175 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.256 175 G C 0.141 175.024 174.900 -0.030 0.000 0.977 175 G CA 0.158 45.243 45.100 -0.026 0.000 0.652 175 G HN 1.071 nan 8.290 nan 0.000 0.531 176 A N -0.031 122.764 122.820 -0.043 0.000 2.454 176 A HA 0.837 5.153 4.320 -0.007 0.000 0.302 176 A C 0.217 177.775 177.584 -0.043 0.000 1.079 176 A CA -0.247 51.764 52.037 -0.043 0.000 0.731 176 A CB 1.356 20.324 19.000 -0.055 0.000 1.299 176 A HN 0.876 nan 8.150 nan 0.000 0.413 177 M N 1.827 121.411 119.600 -0.026 0.000 2.239 177 M HA 0.455 4.930 4.480 -0.007 0.000 0.348 177 M C -0.105 176.179 176.300 -0.026 0.000 1.239 177 M CA 0.382 55.675 55.300 -0.011 0.000 1.114 177 M CB 0.345 32.946 32.600 0.001 0.000 1.641 177 M HN 0.967 nan 8.290 nan 0.000 0.453 178 A N 5.727 128.546 122.820 -0.001 0.000 2.374 178 A HA 0.581 4.897 4.320 -0.007 0.000 0.305 178 A C -0.745 176.924 177.584 0.141 0.000 1.053 178 A CA -0.768 51.270 52.037 0.003 0.000 0.726 178 A CB 1.155 20.026 19.000 -0.215 0.000 1.229 178 A HN 0.847 nan 8.150 nan 0.000 0.431 179 E N 0.558 120.838 120.200 0.135 0.000 2.313 179 E HA 0.558 4.904 4.350 -0.007 0.000 0.272 179 E C -0.168 176.559 176.600 0.212 0.000 1.038 179 E CA -0.312 56.170 56.400 0.136 0.000 0.863 179 E CB 1.754 31.499 29.700 0.075 0.000 1.060 179 E HN 0.769 nan 8.360 nan 0.000 0.402 180 A N 3.200 126.086 122.820 0.111 0.000 2.393 180 A HA 0.484 4.800 4.320 -0.007 0.000 0.306 180 A C -0.852 176.698 177.584 -0.057 0.000 1.050 180 A CA -0.680 51.373 52.037 0.027 0.000 0.724 180 A CB 0.745 19.685 19.000 -0.100 0.000 1.248 180 A HN 0.526 nan 8.150 nan 0.000 0.424 181 L N 2.261 123.429 121.223 -0.092 0.000 2.326 181 L HA 0.380 4.716 4.340 -0.007 0.000 0.278 181 L C -0.778 175.828 176.870 -0.441 0.000 1.092 181 L CA -0.705 53.959 54.840 -0.292 0.000 0.810 181 L CB 0.958 42.816 42.059 -0.335 0.000 1.153 181 L HN 0.514 nan 8.230 nan 0.000 0.439 182 L N 3.359 124.271 121.223 -0.519 0.000 2.331 182 L HA 0.566 4.902 4.340 -0.007 0.000 0.275 182 L C -0.569 175.940 176.870 -0.601 0.000 1.022 182 L CA -0.005 54.604 54.840 -0.385 0.000 0.812 182 L CB 1.279 43.231 42.059 -0.178 0.000 1.257 182 L HN 0.217 nan 8.230 nan 0.000 0.435 183 F N 1.339 121.292 119.950 0.005 0.000 2.588 183 F HA 0.707 5.230 4.527 -0.007 0.000 0.310 183 F C -0.013 175.928 175.800 0.234 0.000 1.082 183 F CA -0.769 57.276 58.000 0.075 0.000 0.929 183 F CB 2.017 40.948 39.000 -0.114 0.000 1.254 183 F HN 0.284 nan 8.300 nan 0.000 0.455 184 R N 2.520 123.326 120.500 0.510 0.000 2.574 184 R HA 0.781 5.117 4.340 -0.007 0.000 0.288 184 R C -2.401 174.083 176.300 0.306 0.000 1.004 184 R CA -0.845 55.479 56.100 0.373 0.000 0.895 184 R CB 1.989 32.407 30.300 0.198 0.000 1.191 184 R HN 0.684 nan 8.270 nan 0.000 0.444 185 L N 3.450 124.757 121.223 0.139 0.000 2.409 185 L HA 0.517 4.853 4.340 -0.007 0.000 0.272 185 L C -0.685 176.225 176.870 0.066 0.000 0.980 185 L CA -0.074 54.744 54.840 -0.038 0.000 0.826 185 L CB 2.163 43.929 42.059 -0.488 0.000 1.268 185 L HN 0.824 nan 8.230 nan 0.000 0.407 186 T N 0.718 115.277 114.554 0.009 0.000 2.918 186 T HA 0.358 4.704 4.350 -0.007 0.000 0.283 186 T C 1.091 175.610 174.700 -0.302 0.000 1.001 186 T CA -0.405 61.675 62.100 -0.033 0.000 1.041 186 T CB 1.216 70.073 68.868 -0.017 0.000 1.028 186 T HN 0.786 nan 8.240 nan 0.000 0.511 187 R N 0.448 120.709 120.500 -0.398 0.000 2.091 187 R HA -0.186 4.149 4.340 -0.007 0.000 0.238 187 R C 1.839 177.962 176.300 -0.294 0.000 1.136 187 R CA 2.379 58.064 56.100 -0.693 0.000 0.959 187 R CB -0.714 29.423 30.300 -0.272 0.000 0.856 187 R HN 0.935 nan 8.270 nan 0.000 0.437 188 D N 0.060 120.366 120.400 -0.157 0.000 2.104 188 D HA -0.182 4.454 4.640 -0.007 0.000 0.194 188 D C 1.380 177.602 176.300 -0.129 0.000 0.994 188 D CA 1.794 55.728 54.000 -0.110 0.000 0.830 188 D CB -0.152 40.604 40.800 -0.072 0.000 0.959 188 D HN 0.201 nan 8.370 nan 0.000 0.452 189 D N -0.814 119.534 120.400 -0.087 0.000 2.117 189 D HA -0.131 4.505 4.640 -0.007 0.000 0.197 189 D C 1.542 177.823 176.300 -0.032 0.000 0.987 189 D CA 0.675 54.668 54.000 -0.012 0.000 0.829 189 D CB -0.565 40.278 40.800 0.073 0.000 0.961 189 D HN 0.456 nan 8.370 nan 0.000 0.460 190 W N 1.706 122.823 121.300 -0.306 0.000 2.335 190 W HA -0.185 4.474 4.660 -0.002 0.000 0.311 190 W C 2.245 178.622 176.519 -0.237 0.000 1.213 190 W CA 1.559 58.721 57.345 -0.306 0.000 1.274 190 W CB -0.378 28.691 29.460 -0.652 0.000 1.148 190 W HN -0.026 nan 8.180 nan 0.000 0.498 191 Q N -0.166 119.443 119.800 -0.319 0.000 2.135 191 Q HA -0.222 4.114 4.340 -0.007 0.000 0.204 191 Q C 2.303 178.022 176.000 -0.467 0.000 0.981 191 Q CA 1.865 57.373 55.803 -0.491 0.000 0.856 191 Q CB -0.260 28.356 28.738 -0.204 0.000 0.902 191 Q HN 0.379 nan 8.270 nan 0.000 0.425 192 R N -0.971 119.254 120.500 -0.458 0.000 2.119 192 R HA -0.040 4.296 4.340 -0.007 0.000 0.222 192 R C 1.170 177.090 176.300 -0.633 0.000 1.088 192 R CA 0.888 56.623 56.100 -0.607 0.000 0.984 192 R CB 0.249 30.027 30.300 -0.870 0.000 0.884 192 R HN 0.349 nan 8.270 nan 0.000 0.447 193 H N -0.342 118.608 119.070 -0.200 0.000 3.058 193 H HA 0.117 4.669 4.556 -0.006 0.000 0.266 193 H C -0.046 175.180 175.328 -0.169 0.000 1.135 193 H CA -0.241 55.721 56.048 -0.144 0.000 1.174 193 H CB 0.372 30.087 29.762 -0.079 0.000 1.581 193 H HN 0.146 nan 8.280 nan 0.000 0.553 194 R N 1.639 121.993 120.500 -0.244 0.000 2.679 194 R HA 0.085 4.421 4.340 -0.007 0.000 0.268 194 R C 0.595 176.819 176.300 -0.128 0.000 1.044 194 R CA 1.131 57.081 56.100 -0.250 0.000 1.105 194 R CB 0.316 30.227 30.300 -0.648 0.000 0.989 194 R HN 0.064 nan 8.270 nan 0.000 0.447 195 T N -1.971 112.560 114.554 -0.038 0.000 2.980 195 T HA 0.136 4.482 4.350 -0.007 0.000 0.252 195 T C 0.405 175.105 174.700 -0.000 0.000 0.962 195 T CA -0.302 61.788 62.100 -0.017 0.000 0.932 195 T CB 0.372 69.244 68.868 0.006 0.000 1.188 195 T HN 0.260 nan 8.240 nan 0.000 0.500 196 V N 2.863 122.795 119.914 0.030 0.000 2.461 196 V HA 0.373 4.489 4.120 -0.007 0.000 0.275 196 V C 0.235 176.329 176.094 -0.000 0.000 1.047 196 V CA -0.977 61.340 62.300 0.029 0.000 0.955 196 V CB 1.191 33.050 31.823 0.060 0.000 0.988 196 V HN 0.506 nan 8.190 nan 0.000 0.471 197 E N 4.185 124.364 120.200 -0.035 0.000 2.290 197 E HA 0.410 4.756 4.350 -0.007 0.000 0.277 197 E C -1.252 175.247 176.600 -0.168 0.000 1.035 197 E CA -0.249 56.099 56.400 -0.087 0.000 0.873 197 E CB 1.093 30.756 29.700 -0.060 0.000 1.029 197 E HN 0.507 nan 8.360 nan 0.000 0.419 198 V N 5.180 124.865 119.914 -0.382 0.000 2.789 198 V HA 0.459 4.575 4.120 -0.007 0.000 0.311 198 V C -0.330 175.422 176.094 -0.570 0.000 1.073 198 V CA -0.883 61.107 62.300 -0.517 0.000 0.921 198 V CB 1.848 33.251 31.823 -0.700 0.000 1.009 198 V HN 0.714 nan 8.190 nan 0.000 0.426 199 R N 2.759 123.087 120.500 -0.287 0.000 2.599 199 R HA 0.831 5.166 4.340 -0.007 0.000 0.295 199 R C -2.073 174.193 176.300 -0.057 0.000 0.963 199 R CA -0.420 55.597 56.100 -0.140 0.000 0.883 199 R CB 2.124 32.379 30.300 -0.075 0.000 1.171 199 R HN 0.515 nan 8.270 nan 0.000 0.450 200 V N 4.426 124.368 119.914 0.046 0.000 2.407 200 V HA 0.350 4.466 4.120 -0.007 0.000 0.291 200 V C -0.844 175.313 176.094 0.105 0.000 1.018 200 V CA -0.786 61.574 62.300 0.099 0.000 0.842 200 V CB 1.681 33.639 31.823 0.225 0.000 0.996 200 V HN 0.819 nan 8.190 nan 0.000 0.426 201 D N 3.111 123.551 120.400 0.066 0.000 2.342 201 D HA 0.597 5.232 4.640 -0.007 0.000 0.243 201 D C 0.954 177.299 176.300 0.075 0.000 1.019 201 D CA 0.549 54.587 54.000 0.064 0.000 0.864 201 D CB 2.084 42.898 40.800 0.022 0.000 1.315 201 D HN 0.867 nan 8.370 nan 0.000 0.468 202 G N 0.885 109.731 108.800 0.076 0.000 2.136 202 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.242 202 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.242 202 G C 0.479 175.439 174.900 0.100 0.000 0.989 202 G CA 0.283 45.411 45.100 0.047 0.000 0.682 202 G HN 0.461 nan 8.290 nan 0.000 0.522 203 F N 0.950 120.915 119.950 0.025 0.000 2.446 203 F HA 0.203 4.726 4.527 -0.007 0.000 0.292 203 F C 1.973 177.789 175.800 0.028 0.000 1.096 203 F CA 1.192 59.229 58.000 0.061 0.000 1.438 203 F CB 0.117 39.197 39.000 0.132 0.000 1.107 203 F HN 0.096 nan 8.300 nan 0.000 0.546 204 D N 0.536 120.864 120.400 -0.120 0.000 2.133 204 D HA -0.247 4.389 4.640 -0.007 0.000 0.192 204 D C 2.291 178.426 176.300 -0.275 0.000 1.001 204 D CA 1.308 55.181 54.000 -0.211 0.000 0.844 204 D CB -0.409 40.352 40.800 -0.066 0.000 0.944 204 D HN 0.279 nan 8.370 nan 0.000 0.447 205 R N 0.049 120.426 120.500 -0.205 0.000 2.148 205 R HA -0.063 4.273 4.340 -0.007 0.000 0.227 205 R C 1.861 178.005 176.300 -0.260 0.000 1.103 205 R CA 0.818 56.805 56.100 -0.188 0.000 0.983 205 R CB -0.112 30.103 30.300 -0.141 0.000 0.874 205 R HN 0.193 nan 8.270 nan 0.000 0.451 206 C N -0.245 118.843 119.300 -0.352 0.000 2.539 206 C HA 0.182 4.638 4.460 -0.007 0.000 0.268 206 C C 2.176 176.972 174.990 -0.325 0.000 1.395 206 C CA -0.258 58.553 59.018 -0.345 0.000 1.757 206 C CB -0.823 26.809 27.740 -0.179 0.000 1.851 206 C HN 0.494 nan 8.230 nan 0.000 0.545 207 R N 1.915 122.089 120.500 -0.543 0.000 2.112 207 R HA -0.166 4.170 4.340 -0.007 0.000 0.242 207 R C -0.505 175.764 176.300 -0.051 0.000 1.137 207 R CA 1.941 57.821 56.100 -0.368 0.000 0.944 207 R CB -1.710 28.389 30.300 -0.335 0.000 0.857 207 R HN 0.400 nan 8.270 nan 0.000 0.435 208 P HA -0.116 nan 4.420 nan 0.000 0.220 208 P C 1.027 178.342 177.300 0.025 0.000 1.148 208 P CA 1.141 64.240 63.100 -0.002 0.000 0.803 208 P CB -0.071 31.616 31.700 -0.022 0.000 0.782 209 L N -2.806 118.386 121.223 -0.052 0.000 2.191 209 L HA -0.116 4.220 4.340 -0.007 0.000 0.212 209 L C 1.782 178.605 176.870 -0.079 0.000 1.103 209 L CA 1.340 56.120 54.840 -0.100 0.000 0.769 209 L CB -0.708 41.092 42.059 -0.432 0.000 0.908 209 L HN -0.053 nan 8.230 nan 0.000 0.438 210 F N -0.553 119.474 119.950 0.128 0.000 2.731 210 F HA 0.249 4.773 4.527 -0.006 0.000 0.298 210 F C 1.553 177.501 175.800 0.247 0.000 1.106 210 F CA -0.257 57.849 58.000 0.176 0.000 1.329 210 F CB -0.028 39.037 39.000 0.107 0.000 1.100 210 F HN -0.103 nan 8.300 nan 0.000 0.592 211 G N -0.128 108.858 108.800 0.311 0.000 2.491 211 G HA2 0.529 4.485 3.960 -0.007 0.000 0.327 211 G HA3 0.529 4.485 3.960 -0.007 0.000 0.327 211 G C -2.560 172.440 174.900 0.166 0.000 1.189 211 G CA -1.473 43.764 45.100 0.227 0.000 0.956 211 G HN -0.192 nan 8.290 nan 0.000 0.491 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.156 63.100 0.093 0.000 0.800 212 P CB 0.000 31.740 31.700 0.067 0.000 0.726