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 1non_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 Q N 3.734 123.353 119.800 -0.301 0.000 2.307 2 Q HA 0.229 4.568 4.340 -0.000 0.000 0.259 2 Q C -0.116 175.719 176.000 -0.275 0.000 0.998 2 Q CA -0.069 55.393 55.803 -0.569 0.000 0.923 2 Q CB 1.012 29.481 28.738 -0.449 0.000 1.196 2 Q HN 0.624 nan 8.270 nan 0.000 0.416 3 K N 1.684 121.945 120.400 -0.232 0.000 2.323 3 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 3 K C -0.249 176.297 176.600 -0.090 0.000 1.043 3 K CA 0.567 56.785 56.287 -0.115 0.000 0.997 3 K CB 0.906 33.364 32.500 -0.069 0.000 0.807 3 K HN 0.614 nan 8.250 nan 0.000 0.497 4 A N -0.087 122.669 122.820 -0.106 0.000 2.581 4 A HA 0.425 4.745 4.320 -0.000 0.000 0.294 4 A C -1.542 176.014 177.584 -0.048 0.000 1.035 4 A CA -0.697 51.303 52.037 -0.062 0.000 0.684 4 A CB 1.023 20.002 19.000 -0.035 0.000 1.282 4 A HN -0.153 nan 8.150 nan 0.000 0.417 5 V N 2.350 122.247 119.914 -0.029 0.000 2.370 5 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 5 V C 1.069 177.161 176.094 -0.004 0.000 1.023 5 V CA 0.390 62.684 62.300 -0.011 0.000 0.857 5 V CB 1.317 33.135 31.823 -0.009 0.000 0.985 5 V HN 1.511 nan 8.190 nan 0.000 0.443 6 V N 1.746 121.662 119.914 0.004 0.000 3.661 6 V HA 0.480 4.600 4.120 -0.000 0.000 0.271 6 V C 0.375 176.473 176.094 0.006 0.000 1.315 6 V CA 0.418 62.721 62.300 0.004 0.000 1.072 6 V CB 0.040 31.866 31.823 0.005 0.000 0.830 6 V HN 0.668 nan 8.190 nan 0.000 0.443 7 M N 2.812 122.418 119.600 0.009 0.000 2.238 7 M HA 0.472 4.952 4.480 -0.000 0.000 0.278 7 M C -1.770 174.535 176.300 0.008 0.000 1.040 7 M CA -0.492 54.814 55.300 0.009 0.000 0.969 7 M CB 2.496 35.103 32.600 0.012 0.000 1.694 7 M HN 0.403 nan 8.290 nan 0.000 0.472 8 D N 1.414 121.817 120.400 0.006 0.000 2.487 8 D HA 0.166 4.806 4.640 -0.000 0.000 0.262 8 D C 0.625 176.927 176.300 0.003 0.000 1.130 8 D CA -0.483 53.519 54.000 0.004 0.000 1.038 8 D CB 0.776 41.577 40.800 0.002 0.000 1.142 8 D HN 0.751 nan 8.370 nan 0.000 0.575 9 E N -0.634 119.566 120.200 0.000 0.000 2.130 9 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 9 E C 1.711 178.312 176.600 0.001 0.000 0.998 9 E CA 1.372 57.771 56.400 -0.001 0.000 0.806 9 E CB 0.080 29.777 29.700 -0.005 0.000 0.738 9 E HN 0.580 nan 8.360 nan 0.000 0.459 10 Q N -0.458 119.343 119.800 0.001 0.000 2.123 10 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 10 Q C 1.978 177.982 176.000 0.005 0.000 0.966 10 Q CA 1.216 57.021 55.803 0.003 0.000 0.845 10 Q CB -0.083 28.655 28.738 0.001 0.000 0.907 10 Q HN 0.347 nan 8.270 nan 0.000 0.439 11 A N 0.531 123.355 122.820 0.006 0.000 1.897 11 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 11 A C 1.953 179.544 177.584 0.011 0.000 1.181 11 A CA 0.979 53.021 52.037 0.008 0.000 0.620 11 A CB -0.543 18.461 19.000 0.008 0.000 0.821 11 A HN 0.442 nan 8.150 nan 0.000 0.443 12 I N -0.885 119.691 120.570 0.010 0.000 2.179 12 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 12 I C 2.749 178.874 176.117 0.013 0.000 1.088 12 I CA 1.692 63.000 61.300 0.012 0.000 1.357 12 I CB -0.314 37.692 38.000 0.009 0.000 1.051 12 I HN 0.362 nan 8.210 nan 0.000 0.409 13 R N 1.057 121.563 120.500 0.010 0.000 2.091 13 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 13 R C 2.415 178.725 176.300 0.016 0.000 1.136 13 R CA 1.555 57.661 56.100 0.010 0.000 0.959 13 R CB -0.118 30.186 30.300 0.007 0.000 0.856 13 R HN 0.310 nan 8.270 nan 0.000 0.437 14 R N -0.499 120.011 120.500 0.016 0.000 2.148 14 R HA -0.006 4.334 4.340 -0.000 0.000 0.223 14 R C 2.181 178.497 176.300 0.026 0.000 1.088 14 R CA 0.950 57.062 56.100 0.020 0.000 0.985 14 R CB -0.073 30.234 30.300 0.013 0.000 0.880 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 A N 1.192 124.026 122.820 0.024 0.000 1.897 15 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 15 A C 2.134 179.736 177.584 0.031 0.000 1.181 15 A CA 0.827 52.883 52.037 0.030 0.000 0.620 15 A CB -0.372 18.645 19.000 0.029 0.000 0.821 15 A HN 0.135 nan 8.150 nan 0.000 0.443 16 L N -0.664 120.572 121.223 0.022 0.000 2.046 16 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 16 L C 2.782 179.658 176.870 0.010 0.000 1.077 16 L CA 1.767 56.613 54.840 0.009 0.000 0.747 16 L CB -0.948 41.114 42.059 0.005 0.000 0.896 16 L HN 0.334 nan 8.230 nan 0.000 0.432 17 T N -0.843 113.732 114.554 0.035 0.000 2.708 17 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 17 T C 2.030 176.826 174.700 0.161 0.000 1.037 17 T CA 1.239 63.386 62.100 0.078 0.000 1.146 17 T CB -0.226 68.698 68.868 0.093 0.000 0.865 17 T HN 0.264 nan 8.240 nan 0.000 0.435 18 R N 0.700 121.269 120.500 0.116 0.000 2.096 18 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 18 R C 2.358 178.716 176.300 0.096 0.000 1.127 18 R CA 1.244 57.415 56.100 0.119 0.000 0.968 18 R CB -0.462 29.875 30.300 0.061 0.000 0.861 18 R HN 0.406 nan 8.270 nan 0.000 0.440 19 I N 0.858 121.449 120.570 0.034 0.000 2.252 19 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 19 I C 2.597 178.616 176.117 -0.163 0.000 1.102 19 I CA 1.178 62.451 61.300 -0.046 0.000 1.385 19 I CB -0.374 37.596 38.000 -0.049 0.000 1.064 19 I HN 0.262 nan 8.210 nan 0.000 0.414 20 A N 0.184 122.926 122.820 -0.130 0.000 1.908 20 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 20 A C 2.205 179.644 177.584 -0.242 0.000 1.181 20 A CA 1.619 53.528 52.037 -0.214 0.000 0.627 20 A CB -0.936 17.933 19.000 -0.217 0.000 0.818 20 A HN 0.436 nan 8.150 nan 0.000 0.445 21 H N -0.749 118.273 119.070 -0.081 0.000 2.389 21 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 21 H C 2.044 177.343 175.328 -0.049 0.000 1.081 21 H CA 1.612 57.629 56.048 -0.051 0.000 1.345 21 H CB -0.042 29.705 29.762 -0.024 0.000 1.393 21 H HN 0.678 nan 8.280 nan 0.000 0.520 22 E N 0.434 120.662 120.200 0.047 0.000 2.072 22 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 22 E C 2.345 178.917 176.600 -0.047 0.000 0.985 22 E CA 0.520 56.962 56.400 0.070 0.000 0.801 22 E CB 0.092 29.896 29.700 0.175 0.000 0.750 22 E HN 0.373 nan 8.360 nan 0.000 0.452 23 I N 0.962 121.300 120.570 -0.387 0.000 2.127 23 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 23 I C 2.345 178.377 176.117 -0.141 0.000 1.075 23 I CA 1.167 62.186 61.300 -0.468 0.000 1.334 23 I CB -0.293 37.387 38.000 -0.534 0.000 1.040 23 I HN 0.126 nan 8.210 nan 0.000 0.405 24 I N 0.428 120.926 120.570 -0.120 0.000 2.163 24 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 24 I C 2.646 178.763 176.117 0.000 0.000 1.085 24 I CA 1.550 62.814 61.300 -0.060 0.000 1.347 24 I CB -0.490 37.465 38.000 -0.076 0.000 1.044 24 I HN 0.325 nan 8.210 nan 0.000 0.408 25 E N 1.367 121.585 120.200 0.029 0.000 2.031 25 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 25 E C 2.372 179.016 176.600 0.074 0.000 0.994 25 E CA 1.295 57.731 56.400 0.060 0.000 0.800 25 E CB -0.002 29.748 29.700 0.083 0.000 0.752 25 E HN 0.328 nan 8.360 nan 0.000 0.447 26 R N -0.099 120.473 120.500 0.119 0.000 2.237 26 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 26 R C 1.170 177.532 176.300 0.104 0.000 1.080 26 R CA 0.865 57.048 56.100 0.139 0.000 0.995 26 R CB 0.076 30.528 30.300 0.254 0.000 0.875 26 R HN 0.207 nan 8.270 nan 0.000 0.462 27 N N 0.351 119.099 118.700 0.080 0.000 2.203 27 N HA 0.031 4.771 4.740 -0.000 0.000 0.207 27 N C -0.591 174.938 175.510 0.032 0.000 1.130 27 N CA 0.099 53.182 53.050 0.054 0.000 0.861 27 N CB 0.771 39.285 38.487 0.044 0.000 1.005 27 N HN 0.005 nan 8.380 nan 0.000 0.507 28 K N 0.784 121.203 120.400 0.031 0.000 3.148 28 K HA -0.186 4.134 4.320 -0.000 0.000 0.267 28 K C 0.333 176.941 176.600 0.012 0.000 0.996 28 K CA 0.535 56.835 56.287 0.022 0.000 0.737 28 K CB -1.486 31.027 32.500 0.021 0.000 1.308 28 K HN 0.534 nan 8.250 nan 0.000 0.470 29 G N -0.129 108.673 108.800 0.004 0.000 2.479 29 G HA2 0.029 3.988 3.960 -0.000 0.000 0.686 29 G HA3 0.029 3.988 3.960 -0.000 0.000 0.686 29 G C -0.120 174.772 174.900 -0.013 0.000 1.295 29 G CA -0.503 44.593 45.100 -0.007 0.000 0.922 29 G HN 0.421 nan 8.290 nan 0.000 0.582 30 I N -2.234 118.322 120.570 -0.023 0.000 3.904 30 I HA 0.360 4.530 4.170 -0.000 0.000 0.333 30 I C 0.258 176.366 176.117 -0.015 0.000 1.361 30 I CA -1.284 59.999 61.300 -0.027 0.000 1.116 30 I CB -0.022 37.951 38.000 -0.046 0.000 1.028 30 I HN 0.232 nan 8.210 nan 0.000 0.398 31 D N 2.810 123.206 120.400 -0.007 0.000 2.493 31 D HA 0.389 5.028 4.640 -0.000 0.000 0.240 31 D C 1.600 177.902 176.300 0.003 0.000 1.142 31 D CA 1.705 55.704 54.000 -0.002 0.000 0.872 31 D CB 0.490 41.291 40.800 0.001 0.000 1.173 31 D HN 0.526 nan 8.370 nan 0.000 0.467 32 G N 1.536 110.339 108.800 0.005 0.000 2.168 32 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 32 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 32 G C 0.463 175.371 174.900 0.013 0.000 0.977 32 G CA 0.333 45.440 45.100 0.011 0.000 0.659 32 G HN 0.637 nan 8.290 nan 0.000 0.533 33 C N -0.467 118.836 119.300 0.005 0.000 2.362 33 C HA 0.817 5.276 4.460 -0.000 0.000 0.363 33 C C 0.623 175.610 174.990 -0.005 0.000 1.220 33 C CA -0.563 58.456 59.018 0.001 0.000 2.379 33 C CB 1.615 29.347 27.740 -0.012 0.000 2.351 33 C HN 0.503 nan 8.230 nan 0.000 0.582 34 V N 2.338 122.245 119.914 -0.011 0.000 2.777 34 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 34 V C -0.766 175.283 176.094 -0.074 0.000 1.112 34 V CA -0.310 61.971 62.300 -0.031 0.000 0.917 34 V CB 1.623 33.451 31.823 0.008 0.000 1.018 34 V HN 0.666 nan 8.190 nan 0.000 0.426 35 L N 4.722 125.879 121.223 -0.111 0.000 2.255 35 L HA 0.572 4.911 4.340 -0.000 0.000 0.289 35 L C -0.553 176.184 176.870 -0.222 0.000 1.046 35 L CA -0.634 54.127 54.840 -0.132 0.000 0.816 35 L CB 1.544 43.535 42.059 -0.114 0.000 1.197 35 L HN 0.403 nan 8.230 nan 0.000 0.427 36 V N 2.953 122.726 119.914 -0.236 0.000 2.294 36 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 36 V C 0.849 176.809 176.094 -0.223 0.000 1.027 36 V CA -0.601 61.483 62.300 -0.360 0.000 0.823 36 V CB 1.138 32.725 31.823 -0.393 0.000 1.030 36 V HN 0.844 nan 8.190 nan 0.000 0.457 37 G N 5.030 113.699 108.800 -0.218 0.000 2.406 37 G HA2 0.565 4.525 3.960 -0.000 0.000 0.251 37 G HA3 0.565 4.525 3.960 -0.000 0.000 0.251 37 G C -0.326 174.502 174.900 -0.120 0.000 1.271 37 G CA -0.267 44.745 45.100 -0.147 0.000 0.859 37 G HN 0.586 nan 8.290 nan 0.000 0.540 38 I N 1.157 121.683 120.570 -0.073 0.000 3.062 38 I HA 0.331 4.501 4.170 -0.000 0.000 0.316 38 I C 1.139 177.237 176.117 -0.031 0.000 1.041 38 I CA -0.666 60.610 61.300 -0.040 0.000 1.069 38 I CB 1.953 39.944 38.000 -0.014 0.000 1.300 38 I HN 0.949 nan 8.210 nan 0.000 0.518 39 K N 0.673 121.070 120.400 -0.005 0.000 1.754 39 K HA -0.368 3.952 4.320 -0.000 0.000 0.133 39 K C 0.785 177.374 176.600 -0.019 0.000 0.942 39 K CA 2.522 58.812 56.287 0.005 0.000 0.309 39 K CB -1.795 30.716 32.500 0.019 0.000 0.695 39 K HN 0.798 nan 8.250 nan 0.000 0.828 40 T N -3.470 111.075 114.554 -0.014 0.000 3.238 40 T HA 0.259 4.609 4.350 -0.000 0.000 0.242 40 T C 1.939 176.609 174.700 -0.050 0.000 0.980 40 T CA 0.180 62.263 62.100 -0.027 0.000 1.235 40 T CB -0.089 68.798 68.868 0.031 0.000 1.069 40 T HN 0.426 nan 8.240 nan 0.000 0.407 41 R N 1.282 121.810 120.500 0.048 0.000 2.189 41 R HA 0.197 4.537 4.340 -0.000 0.000 0.218 41 R C 2.672 179.007 176.300 0.059 0.000 1.074 41 R CA 0.897 57.080 56.100 0.138 0.000 0.991 41 R CB -0.538 29.846 30.300 0.140 0.000 0.883 41 R HN 0.577 nan 8.270 nan 0.000 0.457 42 G N 1.259 110.055 108.800 -0.007 0.000 2.470 42 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 42 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 42 G C 1.395 176.247 174.900 -0.079 0.000 1.121 42 G CA 0.360 45.446 45.100 -0.024 0.000 0.766 42 G HN 0.173 nan 8.290 nan 0.000 0.553 43 I N -0.652 119.812 120.570 -0.177 0.000 2.252 43 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 43 I C 2.326 178.290 176.117 -0.255 0.000 1.102 43 I CA 0.870 62.004 61.300 -0.276 0.000 1.385 43 I CB -0.263 37.478 38.000 -0.432 0.000 1.064 43 I HN 0.105 nan 8.210 nan 0.000 0.414 44 Y N 0.887 121.173 120.300 -0.024 0.000 2.200 44 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 44 Y C 2.409 178.293 175.900 -0.027 0.000 1.137 44 Y CA 1.040 59.126 58.100 -0.022 0.000 1.163 44 Y CB -0.820 37.630 38.460 -0.015 0.000 0.988 44 Y HN 0.046 nan 8.280 nan 0.000 0.518 45 L N -0.750 120.541 121.223 0.112 0.000 2.046 45 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 45 L C 2.656 179.529 176.870 0.005 0.000 1.077 45 L CA 1.207 56.078 54.840 0.052 0.000 0.747 45 L CB -0.894 41.186 42.059 0.036 0.000 0.896 45 L HN 0.220 nan 8.230 nan 0.000 0.432 46 A N 0.150 122.953 122.820 -0.027 0.000 1.933 46 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 46 A C 2.395 179.949 177.584 -0.050 0.000 1.175 46 A CA 1.418 53.419 52.037 -0.060 0.000 0.628 46 A CB -0.427 18.513 19.000 -0.100 0.000 0.814 46 A HN 0.336 nan 8.150 nan 0.000 0.444 47 R N -0.696 119.788 120.500 -0.026 0.000 2.092 47 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 47 R C 2.418 178.719 176.300 0.001 0.000 1.119 47 R CA 1.367 57.463 56.100 -0.007 0.000 0.970 47 R CB -0.267 30.054 30.300 0.034 0.000 0.864 47 R HN 0.493 nan 8.270 nan 0.000 0.440 48 R N 0.544 121.053 120.500 0.015 0.000 2.075 48 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 48 R C 2.356 178.641 176.300 -0.024 0.000 1.126 48 R CA 1.062 57.164 56.100 0.004 0.000 0.963 48 R CB -0.367 29.942 30.300 0.015 0.000 0.858 48 R HN 0.200 nan 8.270 nan 0.000 0.435 49 L N 0.345 121.545 121.223 -0.038 0.000 2.017 49 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 49 L C 2.755 179.579 176.870 -0.078 0.000 1.073 49 L CA 1.286 56.085 54.840 -0.070 0.000 0.745 49 L CB -0.686 41.321 42.059 -0.087 0.000 0.894 49 L HN 0.238 nan 8.230 nan 0.000 0.432 50 A N -0.198 122.583 122.820 -0.066 0.000 1.917 50 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 50 A C 2.252 179.803 177.584 -0.055 0.000 1.182 50 A CA 2.199 54.198 52.037 -0.063 0.000 0.633 50 A CB -0.607 18.361 19.000 -0.054 0.000 0.819 50 A HN 0.511 nan 8.150 nan 0.000 0.448 51 E N -0.800 119.375 120.200 -0.042 0.000 2.072 51 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 51 E C 2.262 178.834 176.600 -0.046 0.000 0.985 51 E CA 0.829 57.209 56.400 -0.034 0.000 0.801 51 E CB -0.027 29.662 29.700 -0.020 0.000 0.750 51 E HN 0.421 nan 8.360 nan 0.000 0.452 52 R N 0.417 120.882 120.500 -0.058 0.000 2.073 52 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 52 R C 2.469 178.700 176.300 -0.115 0.000 1.134 52 R CA 1.084 57.138 56.100 -0.077 0.000 0.952 52 R CB -0.869 29.380 30.300 -0.084 0.000 0.850 52 R HN 0.360 nan 8.270 nan 0.000 0.433 53 I N 0.936 121.430 120.570 -0.126 0.000 2.208 53 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 53 I C 2.573 178.631 176.117 -0.099 0.000 1.097 53 I CA 1.328 62.544 61.300 -0.140 0.000 1.363 53 I CB -0.370 37.554 38.000 -0.127 0.000 1.051 53 I HN 0.272 nan 8.210 nan 0.000 0.413 54 E N 0.615 120.772 120.200 -0.072 0.000 2.058 54 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 54 E C 2.204 178.777 176.600 -0.044 0.000 0.997 54 E CA 1.543 57.913 56.400 -0.050 0.000 0.801 54 E CB 0.044 29.721 29.700 -0.038 0.000 0.746 54 E HN 0.416 nan 8.360 nan 0.000 0.450 55 Q N -0.128 119.645 119.800 -0.046 0.000 2.224 55 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 55 Q C 1.909 177.888 176.000 -0.035 0.000 0.970 55 Q CA 0.944 56.727 55.803 -0.033 0.000 0.865 55 Q CB 0.159 28.881 28.738 -0.025 0.000 0.922 55 Q HN 0.380 nan 8.270 nan 0.000 0.445 56 I N -0.207 120.324 120.570 -0.065 0.000 2.339 56 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 56 I C 1.740 177.831 176.117 -0.045 0.000 1.096 56 I CA 0.780 62.040 61.300 -0.067 0.000 1.408 56 I CB 0.004 37.898 38.000 -0.177 0.000 1.092 56 I HN 0.094 nan 8.210 nan 0.000 0.423 57 E N 0.556 120.722 120.200 -0.056 0.000 2.250 57 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 57 E C 1.662 178.247 176.600 -0.024 0.000 0.986 57 E CA 0.891 57.269 56.400 -0.037 0.000 0.849 57 E CB 0.113 29.786 29.700 -0.044 0.000 0.797 57 E HN 0.519 nan 8.360 nan 0.000 0.482 58 G N 0.965 109.750 108.800 -0.025 0.000 2.159 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 58 G C 0.305 175.195 174.900 -0.017 0.000 0.977 58 G CA 0.383 45.473 45.100 -0.017 0.000 0.652 58 G HN 0.553 nan 8.290 nan 0.000 0.531 59 A N -0.478 122.329 122.820 -0.023 0.000 2.371 59 A HA 0.884 5.204 4.320 -0.000 0.000 0.311 59 A C 0.227 177.796 177.584 -0.025 0.000 1.068 59 A CA 0.687 52.712 52.037 -0.020 0.000 0.744 59 A CB 1.608 20.597 19.000 -0.019 0.000 1.239 59 A HN 1.347 nan 8.150 nan 0.000 0.435 60 S N 0.291 115.978 115.700 -0.020 0.000 2.603 60 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 60 S C -0.355 174.230 174.600 -0.025 0.000 1.317 60 S CA -0.178 58.009 58.200 -0.022 0.000 1.012 60 S CB 0.498 63.689 63.200 -0.015 0.000 0.926 60 S HN 0.904 nan 8.310 nan 0.000 0.539 61 V N 5.105 125.001 119.914 -0.030 0.000 2.577 61 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 61 V C -2.341 173.734 176.094 -0.032 0.000 1.042 61 V CA -1.728 60.552 62.300 -0.034 0.000 0.872 61 V CB 1.546 33.339 31.823 -0.050 0.000 0.998 61 V HN 0.782 nan 8.190 nan 0.000 0.423 62 P HA 0.196 nan 4.420 nan 0.000 0.266 62 P C -0.969 176.299 177.300 -0.053 0.000 1.195 62 P CA 0.101 63.193 63.100 -0.015 0.000 0.768 62 P CB 0.538 32.247 31.700 0.015 0.000 0.838 63 V N 2.826 122.701 119.914 -0.064 0.000 2.531 63 V HA 0.717 4.837 4.120 -0.000 0.000 0.301 63 V C 0.592 176.574 176.094 -0.187 0.000 1.034 63 V CA -0.385 61.837 62.300 -0.130 0.000 0.865 63 V CB 1.836 33.601 31.823 -0.096 0.000 0.995 63 V HN 0.759 nan 8.190 nan 0.000 0.424 64 G N 2.972 111.513 108.800 -0.432 0.000 2.568 64 G HA2 0.799 4.759 3.960 -0.000 0.000 0.313 64 G HA3 0.799 4.759 3.960 -0.000 0.000 0.313 64 G C -1.196 173.387 174.900 -0.528 0.000 1.227 64 G CA -0.545 44.122 45.100 -0.721 0.000 0.979 64 G HN 0.632 nan 8.290 nan 0.000 0.486 65 E N -0.364 119.673 120.200 -0.271 0.000 2.218 65 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 65 E C -1.551 175.082 176.600 0.055 0.000 0.879 65 E CA -0.611 55.723 56.400 -0.111 0.000 0.762 65 E CB 2.692 32.365 29.700 -0.046 0.000 1.166 65 E HN 0.219 nan 8.360 nan 0.000 0.415 66 L N 3.041 124.268 121.223 0.007 0.000 2.333 66 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 66 L C -0.997 175.911 176.870 0.063 0.000 1.004 66 L CA -0.378 54.523 54.840 0.101 0.000 0.820 66 L CB 1.433 43.541 42.059 0.081 0.000 1.247 66 L HN 0.431 nan 8.230 nan 0.000 0.416 67 D N 5.073 125.529 120.400 0.095 0.000 2.349 67 D HA 0.207 4.846 4.640 -0.000 0.000 0.232 67 D C 0.738 177.121 176.300 0.138 0.000 1.071 67 D CA -0.301 53.751 54.000 0.088 0.000 0.832 67 D CB 1.191 42.039 40.800 0.080 0.000 1.086 67 D HN 0.674 nan 8.370 nan 0.000 0.504 68 I N 0.963 121.608 120.570 0.125 0.000 3.875 68 I HA 0.064 4.234 4.170 -0.000 0.000 0.329 68 I C 1.155 177.395 176.117 0.205 0.000 1.295 68 I CA -0.334 61.084 61.300 0.197 0.000 1.129 68 I CB 0.032 38.098 38.000 0.111 0.000 1.008 68 I HN 0.063 nan 8.210 nan 0.000 0.413 69 T N 2.171 116.802 114.554 0.127 0.000 2.653 69 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 69 T C 1.863 176.590 174.700 0.044 0.000 1.035 69 T CA 1.903 64.047 62.100 0.074 0.000 1.154 69 T CB -0.462 68.432 68.868 0.045 0.000 0.862 69 T HN 0.413 nan 8.240 nan 0.000 0.441 70 L N -0.661 120.566 121.223 0.006 0.000 2.265 70 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 70 L C 2.051 178.754 176.870 -0.278 0.000 1.117 70 L CA 1.317 56.055 54.840 -0.171 0.000 0.782 70 L CB -0.504 41.369 42.059 -0.310 0.000 0.914 70 L HN 0.355 nan 8.230 nan 0.000 0.441 71 Y N -0.942 119.364 120.300 0.011 0.000 2.500 71 Y HA 0.114 4.664 4.550 -0.000 0.000 0.270 71 Y C 1.674 177.579 175.900 0.008 0.000 1.134 71 Y CA -0.443 57.663 58.100 0.010 0.000 1.293 71 Y CB -0.041 38.428 38.460 0.014 0.000 1.063 71 Y HN 0.012 nan 8.280 nan 0.000 0.534 92 P HA 0.426 nan 4.420 nan 0.000 0.268 92 P C -0.843 176.464 177.300 0.012 0.000 1.485 92 P CA 0.129 63.187 63.100 -0.071 0.000 1.102 92 P CB -0.360 31.321 31.700 -0.031 0.000 1.501 93 F N 1.594 121.539 119.950 -0.008 0.000 2.593 93 F HA 0.833 5.360 4.527 -0.000 0.000 0.320 93 F C -2.741 173.053 175.800 -0.010 0.000 1.060 93 F CA -3.701 54.292 58.000 -0.011 0.000 0.940 93 F CB -0.386 38.605 39.000 -0.015 0.000 1.268 93 F HN -0.031 nan 8.300 nan 0.000 0.475 94 P HA 0.310 nan 4.420 nan 0.000 0.268 94 P C -0.145 177.279 177.300 0.206 0.000 1.205 94 P CA -0.195 62.988 63.100 0.139 0.000 0.771 94 P CB 1.465 33.230 31.700 0.109 0.000 0.858 95 V N 0.428 120.396 119.914 0.091 0.000 4.138 95 V HA 0.025 4.145 4.120 -0.000 0.000 0.171 95 V C 0.401 176.524 176.094 0.048 0.000 1.315 95 V CA 0.464 62.822 62.300 0.096 0.000 1.238 95 V CB -0.577 31.272 31.823 0.043 0.000 1.358 95 V HN 0.466 nan 8.190 nan 0.000 0.587 96 T N 1.699 116.264 114.554 0.017 0.000 2.891 96 T HA 0.093 4.443 4.350 -0.000 0.000 0.296 96 T C 0.747 175.457 174.700 0.017 0.000 1.025 96 T CA 1.382 63.488 62.100 0.011 0.000 1.149 96 T CB 0.253 69.120 68.868 -0.002 0.000 1.007 96 T HN 0.592 nan 8.240 nan 0.000 0.528 97 E N 0.223 120.433 120.200 0.016 0.000 3.799 97 E HA -0.194 4.155 4.350 -0.000 0.000 0.320 97 E C 0.188 176.800 176.600 0.021 0.000 0.760 97 E CA 1.230 57.639 56.400 0.016 0.000 1.153 97 E CB -0.300 29.408 29.700 0.012 0.000 1.589 97 E HN 0.455 nan 8.360 nan 0.000 0.448 98 R N 0.180 120.697 120.500 0.029 0.000 2.549 98 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 98 R C 0.157 176.478 176.300 0.034 0.000 1.045 98 R CA -0.628 55.492 56.100 0.034 0.000 1.115 98 R CB 0.341 30.671 30.300 0.049 0.000 1.121 98 R HN 0.115 nan 8.270 nan 0.000 0.543 99 N N 0.363 119.082 118.700 0.032 0.000 2.500 99 N HA 0.089 4.829 4.740 -0.000 0.000 0.236 99 N C -1.249 174.282 175.510 0.034 0.000 1.022 99 N CA -0.246 52.825 53.050 0.034 0.000 0.935 99 N CB 0.663 39.172 38.487 0.036 0.000 1.147 99 N HN 0.191 nan 8.380 nan 0.000 0.512 100 V N 5.457 125.394 119.914 0.038 0.000 2.405 100 V HA 0.222 4.341 4.120 -0.000 0.000 0.264 100 V C 0.602 176.712 176.094 0.026 0.000 1.048 100 V CA -0.358 61.961 62.300 0.031 0.000 0.966 100 V CB -0.023 31.829 31.823 0.048 0.000 1.015 100 V HN 0.581 nan 8.190 nan 0.000 0.477 101 I N 6.641 127.218 120.570 0.012 0.000 2.287 101 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 101 I C 0.137 176.254 176.117 -0.000 0.000 1.069 101 I CA -0.215 61.106 61.300 0.035 0.000 1.237 101 I CB 0.715 38.734 38.000 0.032 0.000 1.418 101 I HN 0.401 nan 8.210 nan 0.000 0.481 102 L N 6.789 128.021 121.223 0.014 0.000 2.461 102 L HA 0.288 4.627 4.340 -0.000 0.000 0.272 102 L C -0.240 176.633 176.870 0.005 0.000 1.197 102 L CA -0.270 54.564 54.840 -0.010 0.000 0.836 102 L CB 0.879 42.938 42.059 0.001 0.000 1.105 102 L HN 0.298 nan 8.230 nan 0.000 0.477 103 V N 1.765 121.666 119.914 -0.021 0.000 2.525 103 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 103 V C -0.653 175.437 176.094 -0.006 0.000 1.034 103 V CA -0.601 61.694 62.300 -0.009 0.000 0.863 103 V CB 1.807 33.608 31.823 -0.036 0.000 0.999 103 V HN 0.666 nan 8.190 nan 0.000 0.423 104 D N 1.756 122.167 120.400 0.018 0.000 2.531 104 D HA 0.365 5.005 4.640 -0.000 0.000 0.244 104 D C 0.273 176.593 176.300 0.033 0.000 1.090 104 D CA -0.345 53.668 54.000 0.023 0.000 0.989 104 D CB 2.684 43.503 40.800 0.032 0.000 1.433 104 D HN 0.592 nan 8.370 nan 0.000 0.492 105 D N -0.423 119.999 120.400 0.035 0.000 2.201 105 D HA -0.009 4.631 4.640 -0.000 0.000 0.209 105 D C 0.312 176.634 176.300 0.036 0.000 0.961 105 D CA 0.688 54.710 54.000 0.037 0.000 0.861 105 D CB 0.222 41.044 40.800 0.037 0.000 0.997 105 D HN 0.087 nan 8.370 nan 0.000 0.486 106 V N 0.961 120.899 119.914 0.040 0.000 2.709 106 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 106 V C -1.049 175.091 176.094 0.078 0.000 1.062 106 V CA -1.119 61.206 62.300 0.042 0.000 0.901 106 V CB 2.339 34.169 31.823 0.012 0.000 1.003 106 V HN 0.141 nan 8.190 nan 0.000 0.425 107 L N 4.819 126.096 121.223 0.089 0.000 2.272 107 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 107 L C -0.631 176.367 176.870 0.213 0.000 1.032 107 L CA 0.455 55.370 54.840 0.124 0.000 0.810 107 L CB 0.554 42.667 42.059 0.090 0.000 1.205 107 L HN 0.662 nan 8.230 nan 0.000 0.422 108 F N 1.660 121.637 119.950 0.044 0.000 2.123 108 F HA 0.086 4.613 4.527 -0.000 0.000 0.207 108 F C 1.690 177.529 175.800 0.066 0.000 1.198 108 F CA 0.344 58.382 58.000 0.062 0.000 1.265 108 F CB 0.717 39.746 39.000 0.048 0.000 1.722 108 F HN 0.500 nan 8.300 nan 0.000 0.351 109 T N -1.485 112.998 114.554 -0.119 0.000 2.995 109 T HA 0.160 4.510 4.350 -0.000 0.000 0.269 109 T C 1.440 176.110 174.700 -0.050 0.000 1.091 109 T CA 1.106 63.075 62.100 -0.217 0.000 1.128 109 T CB -0.144 68.506 68.868 -0.364 0.000 0.891 109 T HN 1.030 nan 8.240 nan 0.000 0.492 110 G N 1.494 110.302 108.800 0.014 0.000 2.175 110 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 110 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 110 G C 1.031 175.937 174.900 0.009 0.000 0.982 110 G CA 0.295 45.409 45.100 0.024 0.000 0.641 110 G HN 0.545 nan 8.290 nan 0.000 0.527 111 R N 0.368 120.863 120.500 -0.009 0.000 2.189 111 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 111 R C 2.934 179.246 176.300 0.020 0.000 1.092 111 R CA 1.921 58.020 56.100 -0.003 0.000 0.989 111 R CB -0.419 29.868 30.300 -0.021 0.000 0.876 111 R HN 0.641 nan 8.270 nan 0.000 0.457 112 T N -1.757 112.816 114.554 0.033 0.000 2.821 112 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 112 T C 1.985 176.703 174.700 0.030 0.000 1.046 112 T CA 1.054 63.180 62.100 0.043 0.000 1.139 112 T CB -0.358 68.545 68.868 0.058 0.000 0.871 112 T HN -0.038 nan 8.240 nan 0.000 0.454 113 V N 1.661 121.590 119.914 0.025 0.000 2.427 113 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 113 V C 2.964 179.058 176.094 0.000 0.000 1.051 113 V CA 1.807 64.114 62.300 0.013 0.000 1.048 113 V CB -0.810 31.022 31.823 0.016 0.000 0.666 113 V HN 0.463 nan 8.190 nan 0.000 0.456 114 R N 0.501 121.004 120.500 0.005 0.000 2.081 114 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 114 R C 2.283 178.583 176.300 -0.001 0.000 1.131 114 R CA 1.693 57.795 56.100 0.002 0.000 0.960 114 R CB -0.404 29.901 30.300 0.010 0.000 0.856 114 R HN 0.472 nan 8.270 nan 0.000 0.436 115 A N 0.675 123.507 122.820 0.020 0.000 1.930 115 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 115 A C 2.313 179.849 177.584 -0.080 0.000 1.175 115 A CA 1.555 53.617 52.037 0.042 0.000 0.627 115 A CB -0.582 18.483 19.000 0.109 0.000 0.815 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 A N -0.576 122.209 122.820 -0.058 0.000 1.930 116 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 116 A C 2.225 179.735 177.584 -0.124 0.000 1.175 116 A CA 1.644 53.627 52.037 -0.091 0.000 0.627 116 A CB -0.497 18.483 19.000 -0.033 0.000 0.815 116 A HN 0.517 nan 8.150 nan 0.000 0.443 117 M N -0.550 118.999 119.600 -0.086 0.000 2.229 117 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 117 M C 1.271 177.500 176.300 -0.119 0.000 1.063 117 M CA 1.319 56.575 55.300 -0.074 0.000 1.114 117 M CB -0.502 32.075 32.600 -0.038 0.000 1.387 117 M HN 0.311 nan 8.290 nan 0.000 0.420 118 D N 0.770 121.069 120.400 -0.168 0.000 2.097 118 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 118 D C 2.034 178.060 176.300 -0.457 0.000 0.984 118 D CA 1.544 55.423 54.000 -0.202 0.000 0.826 118 D CB -0.212 40.539 40.800 -0.082 0.000 0.973 118 D HN 0.290 nan 8.370 nan 0.000 0.460 119 A N 0.658 122.960 122.820 -0.863 0.000 1.940 119 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 119 A C 2.493 179.884 177.584 -0.322 0.000 1.176 119 A CA 1.194 52.640 52.037 -0.986 0.000 0.631 119 A CB -0.719 17.791 19.000 -0.816 0.000 0.814 119 A HN 0.154 nan 8.150 nan 0.000 0.446 120 V N -0.166 119.639 119.914 -0.183 0.000 2.515 120 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 120 V C 2.402 178.467 176.094 -0.048 0.000 1.058 120 V CA 1.677 63.950 62.300 -0.046 0.000 1.064 120 V CB -0.552 31.272 31.823 0.001 0.000 0.675 120 V HN 0.504 nan 8.190 nan 0.000 0.461 121 M N -0.619 118.939 119.600 -0.070 0.000 2.630 121 M HA -0.014 4.466 4.480 -0.000 0.000 0.254 121 M C 1.196 177.482 176.300 -0.024 0.000 1.092 121 M CA 0.992 56.270 55.300 -0.037 0.000 1.087 121 M CB -0.965 31.617 32.600 -0.030 0.000 1.453 121 M HN 0.281 nan 8.290 nan 0.000 0.509 122 D N -0.234 120.146 120.400 -0.033 0.000 2.339 122 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 122 D C 1.865 178.158 176.300 -0.012 0.000 1.050 122 D CA 0.429 54.438 54.000 0.014 0.000 0.856 122 D CB 0.491 41.350 40.800 0.098 0.000 0.922 122 D HN 0.314 nan 8.370 nan 0.000 0.518 123 L N -1.388 119.808 121.223 -0.046 0.000 2.500 123 L HA 0.401 4.741 4.340 -0.000 0.000 0.219 123 L C 1.275 178.100 176.870 -0.076 0.000 1.057 123 L CA 0.073 54.860 54.840 -0.088 0.000 0.854 123 L CB 0.572 42.533 42.059 -0.162 0.000 1.078 123 L HN -0.021 nan 8.230 nan 0.000 0.480 124 G N -0.580 108.193 108.800 -0.044 0.000 2.427 124 G HA2 0.357 4.317 3.960 -0.000 0.000 0.306 124 G HA3 0.357 4.317 3.960 -0.000 0.000 0.306 124 G C -1.501 173.392 174.900 -0.011 0.000 1.280 124 G CA -0.688 44.395 45.100 -0.028 0.000 0.837 124 G HN -0.202 nan 8.290 nan 0.000 0.482 125 R N 1.315 121.813 120.500 -0.004 0.000 2.363 125 R HA 0.392 4.732 4.340 -0.000 0.000 0.297 125 R C -2.707 173.598 176.300 0.009 0.000 1.208 125 R CA -1.540 54.561 56.100 0.001 0.000 1.121 125 R CB 1.317 31.617 30.300 0.000 0.000 1.124 125 R HN 0.283 nan 8.270 nan 0.000 0.561 126 P HA 0.122 nan 4.420 nan 0.000 0.274 126 P C 0.461 177.771 177.300 0.017 0.000 1.231 126 P CA -0.118 62.995 63.100 0.022 0.000 0.790 126 P CB 0.889 32.607 31.700 0.030 0.000 0.951 127 A N 2.825 125.656 122.820 0.019 0.000 1.969 127 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 127 A C 0.854 178.447 177.584 0.015 0.000 1.169 127 A CA 1.318 53.364 52.037 0.015 0.000 0.635 127 A CB -0.522 18.488 19.000 0.017 0.000 0.810 127 A HN 0.716 nan 8.150 nan 0.000 0.445 128 R N -2.203 118.309 120.500 0.019 0.000 2.753 128 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 128 R C -2.073 174.241 176.300 0.024 0.000 1.034 128 R CA -0.783 55.328 56.100 0.018 0.000 0.869 128 R CB 0.326 30.637 30.300 0.019 0.000 1.264 128 R HN 0.059 nan 8.270 nan 0.000 0.481 129 I N 1.747 122.329 120.570 0.019 0.000 2.465 129 I HA 0.356 4.525 4.170 -0.000 0.000 0.291 129 I C -0.198 175.935 176.117 0.026 0.000 1.014 129 I CA -0.913 60.401 61.300 0.023 0.000 1.093 129 I CB 2.234 40.242 38.000 0.013 0.000 1.267 129 I HN 0.521 nan 8.210 nan 0.000 0.431 130 Q N 4.422 124.252 119.800 0.050 0.000 2.418 130 Q HA 0.714 5.054 4.340 -0.000 0.000 0.276 130 Q C -1.515 174.530 176.000 0.076 0.000 1.081 130 Q CA -1.111 54.732 55.803 0.066 0.000 0.864 130 Q CB 3.142 31.977 28.738 0.163 0.000 1.384 130 Q HN 0.355 nan 8.270 nan 0.000 0.467 131 L N 0.492 121.761 121.223 0.077 0.000 2.439 131 L HA 0.740 5.080 4.340 -0.000 0.000 0.270 131 L C -1.870 175.109 176.870 0.181 0.000 0.972 131 L CA -0.270 54.623 54.840 0.089 0.000 0.836 131 L CB 1.781 43.859 42.059 0.031 0.000 1.255 131 L HN 0.715 nan 8.230 nan 0.000 0.404 132 A N 5.044 127.985 122.820 0.200 0.000 2.330 132 A HA 0.843 5.163 4.320 -0.000 0.000 0.313 132 A C -1.093 176.563 177.584 0.120 0.000 1.124 132 A CA -0.170 52.011 52.037 0.240 0.000 0.774 132 A CB 1.466 20.584 19.000 0.197 0.000 1.198 132 A HN 1.267 nan 8.150 nan 0.000 0.465 133 V N 1.322 121.302 119.914 0.111 0.000 2.962 133 V HA 0.637 4.757 4.120 -0.000 0.000 0.313 133 V C 0.545 176.678 176.094 0.066 0.000 1.099 133 V CA -0.582 61.762 62.300 0.073 0.000 0.971 133 V CB 1.503 33.364 31.823 0.064 0.000 1.028 133 V HN 0.941 nan 8.190 nan 0.000 0.430 134 L N 3.409 124.662 121.223 0.049 0.000 2.072 134 L HA 0.362 4.702 4.340 -0.000 0.000 0.205 134 L C 0.721 177.614 176.870 0.039 0.000 1.079 134 L CA 2.407 57.272 54.840 0.041 0.000 0.752 134 L CB 0.395 42.474 42.059 0.033 0.000 0.906 134 L HN 0.814 nan 8.230 nan 0.000 0.436 135 V N -0.531 119.405 119.914 0.035 0.000 2.841 135 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 135 V C -1.852 174.262 176.094 0.034 0.000 1.090 135 V CA -0.802 61.516 62.300 0.029 0.000 0.930 135 V CB 1.901 33.732 31.823 0.014 0.000 1.014 135 V HN 0.261 nan 8.190 nan 0.000 0.425 136 D N 4.549 124.970 120.400 0.034 0.000 2.440 136 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 136 D C 0.650 176.974 176.300 0.039 0.000 1.084 136 D CA -0.553 53.475 54.000 0.046 0.000 0.843 136 D CB 1.643 42.467 40.800 0.040 0.000 1.097 136 D HN 0.752 nan 8.370 nan 0.000 0.531 137 R N 2.873 123.403 120.500 0.051 0.000 2.426 137 R HA 0.476 4.816 4.340 -0.000 0.000 0.263 137 R C 1.086 177.460 176.300 0.123 0.000 0.961 137 R CA -0.078 56.050 56.100 0.046 0.000 1.086 137 R CB -0.111 30.157 30.300 -0.053 0.000 1.186 137 R HN 0.414 nan 8.270 nan 0.000 0.537 138 G N 1.441 110.302 108.800 0.101 0.000 2.698 138 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.233 138 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.233 138 G C -0.126 174.891 174.900 0.196 0.000 1.352 138 G CA -0.156 44.959 45.100 0.025 0.000 0.879 138 G HN 0.598 nan 8.290 nan 0.000 0.567 139 H N -2.046 117.114 119.070 0.151 0.000 2.936 139 H HA -0.146 4.410 4.556 -0.000 0.000 0.276 139 H C 1.349 176.698 175.328 0.034 0.000 1.216 139 H CA 1.448 57.574 56.048 0.130 0.000 1.132 139 H CB -1.074 28.858 29.762 0.283 0.000 1.303 139 H HN 0.803 nan 8.280 nan 0.000 0.370 140 R N 1.606 122.162 120.500 0.094 0.000 2.583 140 R HA -0.012 4.328 4.340 -0.000 0.000 0.274 140 R C 1.172 177.473 176.300 0.001 0.000 0.998 140 R CA 0.940 57.062 56.100 0.038 0.000 1.081 140 R CB 0.303 30.618 30.300 0.025 0.000 0.940 140 R HN 0.466 nan 8.270 nan 0.000 0.413 141 E N 3.095 123.275 120.200 -0.033 0.000 2.583 141 E HA 0.183 4.533 4.350 -0.000 0.000 0.213 141 E C -0.375 176.208 176.600 -0.027 0.000 0.989 141 E CA 0.023 56.399 56.400 -0.040 0.000 0.991 141 E CB 0.442 30.095 29.700 -0.078 0.000 1.040 141 E HN 0.343 nan 8.360 nan 0.000 0.481 142 L N 0.271 121.483 121.223 -0.018 0.000 2.409 142 L HA 0.388 4.728 4.340 -0.000 0.000 0.255 142 L C -2.512 174.353 176.870 -0.007 0.000 1.027 142 L CA -2.394 52.439 54.840 -0.012 0.000 0.834 142 L CB 2.135 44.187 42.059 -0.011 0.000 1.426 142 L HN -0.255 nan 8.230 nan 0.000 0.411 143 P HA 0.268 nan 4.420 nan 0.000 0.232 143 P C -0.827 176.468 177.300 -0.008 0.000 1.738 143 P CA 0.519 63.615 63.100 -0.007 0.000 0.948 143 P CB -0.392 31.304 31.700 -0.008 0.000 1.943 144 I N 1.306 121.873 120.570 -0.004 0.000 2.509 144 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 144 I C 0.346 176.461 176.117 -0.003 0.000 1.020 144 I CA -0.858 60.440 61.300 -0.004 0.000 1.088 144 I CB 2.167 40.168 38.000 0.002 0.000 1.267 144 I HN -0.137 nan 8.210 nan 0.000 0.430 145 R N 3.899 124.391 120.500 -0.013 0.000 2.725 145 R HA 0.708 5.048 4.340 -0.000 0.000 0.277 145 R C -0.933 175.348 176.300 -0.032 0.000 0.987 145 R CA -0.990 55.099 56.100 -0.018 0.000 0.901 145 R CB 2.078 32.360 30.300 -0.030 0.000 1.207 145 R HN 0.690 nan 8.270 nan 0.000 0.463 146 A N 1.015 123.818 122.820 -0.028 0.000 2.351 146 A HA 0.237 4.557 4.320 -0.000 0.000 0.257 146 A C 0.396 177.902 177.584 -0.130 0.000 1.087 146 A CA -0.259 51.755 52.037 -0.039 0.000 0.798 146 A CB 0.294 19.299 19.000 0.008 0.000 1.033 146 A HN 0.699 nan 8.150 nan 0.000 0.488 147 D N -0.040 120.214 120.400 -0.244 0.000 2.271 147 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 147 D C -0.693 175.062 176.300 -0.909 0.000 0.967 147 D CA 1.386 55.016 54.000 -0.618 0.000 0.867 147 D CB 0.160 40.458 40.800 -0.838 0.000 0.960 147 D HN 0.502 nan 8.370 nan 0.000 0.509 148 F N 0.411 120.365 119.950 0.007 0.000 2.561 148 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 148 F C -0.362 175.444 175.800 0.010 0.000 1.126 148 F CA -1.047 56.958 58.000 0.009 0.000 0.918 148 F CB 2.215 41.219 39.000 0.007 0.000 1.199 148 F HN -0.435 nan 8.300 nan 0.000 0.444 149 V N 2.051 122.063 119.914 0.164 0.000 2.638 149 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 149 V C 0.628 176.775 176.094 0.090 0.000 1.052 149 V CA -0.514 61.846 62.300 0.100 0.000 0.885 149 V CB 1.589 33.445 31.823 0.055 0.000 0.999 149 V HN 0.985 nan 8.190 nan 0.000 0.424 150 G N 3.243 112.086 108.800 0.071 0.000 2.414 150 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.215 150 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.215 150 G C 0.456 175.382 174.900 0.042 0.000 1.188 150 G CA 0.814 45.946 45.100 0.054 0.000 0.783 150 G HN 0.587 nan 8.290 nan 0.000 0.537 151 K N -0.337 120.084 120.400 0.036 0.000 2.557 151 K HA 0.232 4.552 4.320 -0.000 0.000 0.261 151 K C -1.835 174.778 176.600 0.023 0.000 0.932 151 K CA -0.675 55.627 56.287 0.026 0.000 0.829 151 K CB 1.204 33.716 32.500 0.020 0.000 1.358 151 K HN 0.134 nan 8.250 nan 0.000 0.430 152 N N 1.817 120.527 118.700 0.018 0.000 2.414 152 N HA 0.218 4.957 4.740 -0.000 0.000 0.256 152 N C -1.303 174.213 175.510 0.010 0.000 1.029 152 N CA -0.480 52.578 53.050 0.013 0.000 0.948 152 N CB 1.593 40.085 38.487 0.008 0.000 1.102 152 N HN 0.105 nan 8.380 nan 0.000 0.496 153 V N 4.837 124.756 119.914 0.009 0.000 2.275 153 V HA 0.300 4.420 4.120 -0.000 0.000 0.272 153 V C -1.922 174.178 176.094 0.010 0.000 1.028 153 V CA -1.726 60.578 62.300 0.007 0.000 0.810 153 V CB 0.638 32.463 31.823 0.003 0.000 1.043 153 V HN 0.607 nan 8.190 nan 0.000 0.453 154 P HA 0.196 nan 4.420 nan 0.000 0.265 154 P C -0.130 177.194 177.300 0.040 0.000 1.193 154 P CA 0.478 63.586 63.100 0.013 0.000 0.765 154 P CB 0.877 32.579 31.700 0.004 0.000 0.823 155 T N -1.199 113.411 114.554 0.094 0.000 2.841 155 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 155 T C -0.034 174.827 174.700 0.269 0.000 1.166 155 T CA -0.773 61.406 62.100 0.132 0.000 1.007 155 T CB 1.105 70.024 68.868 0.086 0.000 1.253 155 T HN 0.410 nan 8.240 nan 0.000 0.511 156 S N 0.211 116.006 115.700 0.158 0.000 2.693 156 S HA 0.486 4.956 4.470 -0.000 0.000 0.276 156 S C 1.101 175.710 174.600 0.016 0.000 1.192 156 S CA -0.759 57.529 58.200 0.146 0.000 0.994 156 S CB 1.531 64.771 63.200 0.067 0.000 1.012 156 S HN 0.824 nan 8.310 nan 0.000 0.550 157 R N 1.069 121.513 120.500 -0.093 0.000 2.115 157 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 157 R C 2.230 178.480 176.300 -0.082 0.000 1.111 157 R CA 1.920 57.856 56.100 -0.274 0.000 0.976 157 R CB -1.060 29.141 30.300 -0.165 0.000 0.870 157 R HN 0.842 nan 8.270 nan 0.000 0.445 158 S N -0.898 114.785 115.700 -0.029 0.000 2.562 158 S HA 0.083 4.552 4.470 -0.000 0.000 0.221 158 S C 0.245 174.842 174.600 -0.004 0.000 0.975 158 S CA -0.198 58.000 58.200 -0.003 0.000 0.918 158 S CB -0.072 63.132 63.200 0.006 0.000 0.772 158 S HN 0.288 nan 8.310 nan 0.000 0.531 159 E N 0.748 120.936 120.200 -0.020 0.000 2.349 159 E HA 0.472 4.822 4.350 -0.000 0.000 0.262 159 E C -0.884 175.681 176.600 -0.058 0.000 1.088 159 E CA -0.453 55.936 56.400 -0.020 0.000 0.899 159 E CB 0.941 30.633 29.700 -0.012 0.000 1.044 159 E HN 0.255 nan 8.360 nan 0.000 0.420 160 L N 2.672 123.877 121.223 -0.029 0.000 2.365 160 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 160 L C -1.196 175.645 176.870 -0.048 0.000 1.000 160 L CA -0.864 53.940 54.840 -0.060 0.000 0.819 160 L CB 1.151 43.202 42.059 -0.015 0.000 1.284 160 L HN 0.438 nan 8.230 nan 0.000 0.418 161 I N 5.097 125.595 120.570 -0.119 0.000 2.321 161 I HA 0.290 4.459 4.170 -0.000 0.000 0.291 161 I C -0.257 175.821 176.117 -0.065 0.000 0.998 161 I CA -0.399 60.855 61.300 -0.076 0.000 1.227 161 I CB 1.722 39.649 38.000 -0.122 0.000 1.368 161 I HN 0.222 nan 8.210 nan 0.000 0.466 162 V N 7.787 127.684 119.914 -0.028 0.000 2.357 162 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 162 V C 0.011 176.092 176.094 -0.021 0.000 1.018 162 V CA -0.670 61.582 62.300 -0.079 0.000 0.841 162 V CB 2.221 33.904 31.823 -0.233 0.000 0.991 162 V HN 0.389 nan 8.190 nan 0.000 0.437 163 V N 5.416 125.317 119.914 -0.022 0.000 2.347 163 V HA 0.419 4.539 4.120 -0.000 0.000 0.280 163 V C -0.013 176.081 176.094 -0.001 0.000 1.021 163 V CA -0.566 61.734 62.300 -0.001 0.000 0.847 163 V CB 1.503 33.331 31.823 0.009 0.000 0.990 163 V HN 0.904 nan 8.190 nan 0.000 0.444 164 E N 5.551 125.751 120.200 0.001 0.000 2.166 164 E HA 0.656 5.006 4.350 -0.000 0.000 0.275 164 E C -1.208 175.384 176.600 -0.014 0.000 0.941 164 E CA -0.559 55.837 56.400 -0.008 0.000 0.784 164 E CB 2.328 32.025 29.700 -0.006 0.000 1.115 164 E HN 0.501 nan 8.360 nan 0.000 0.399 165 L N 2.023 123.226 121.223 -0.033 0.000 2.365 165 L HA 0.202 4.541 4.340 -0.000 0.000 0.273 165 L C 1.480 178.280 176.870 -0.116 0.000 1.000 165 L CA -0.517 54.285 54.840 -0.063 0.000 0.819 165 L CB 1.910 43.935 42.059 -0.055 0.000 1.284 165 L HN 0.668 nan 8.230 nan 0.000 0.418 166 S N 0.573 116.207 115.700 -0.109 0.000 2.392 166 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 166 S C 1.259 175.751 174.600 -0.180 0.000 1.041 166 S CA 1.681 59.812 58.200 -0.115 0.000 1.026 166 S CB -0.290 62.858 63.200 -0.086 0.000 0.845 166 S HN 0.766 nan 8.310 nan 0.000 0.465 167 E N 0.551 120.564 120.200 -0.311 0.000 2.265 167 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 167 E C 1.717 178.072 176.600 -0.410 0.000 0.996 167 E CA 1.108 57.231 56.400 -0.462 0.000 0.832 167 E CB -0.104 29.015 29.700 -0.968 0.000 0.756 167 E HN 0.538 nan 8.360 nan 0.000 0.491 168 V N -0.002 119.718 119.914 -0.323 0.000 3.473 168 V HA 0.026 4.146 4.120 -0.000 0.000 0.253 168 V C 0.495 176.542 176.094 -0.078 0.000 1.340 168 V CA 0.597 62.805 62.300 -0.154 0.000 1.103 168 V CB 0.501 32.284 31.823 -0.066 0.000 0.881 168 V HN 0.133 nan 8.190 nan 0.000 0.451 169 D N 0.034 120.386 120.400 -0.081 0.000 2.469 169 D HA 0.265 4.905 4.640 -0.000 0.000 0.213 169 D C 1.735 178.008 176.300 -0.044 0.000 1.135 169 D CA 1.056 55.028 54.000 -0.047 0.000 0.834 169 D CB 1.492 42.272 40.800 -0.034 0.000 1.009 169 D HN 0.443 nan 8.370 nan 0.000 0.507 170 G N 2.108 110.872 108.800 -0.060 0.000 2.234 170 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 170 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 170 G C 0.436 175.311 174.900 -0.040 0.000 0.987 170 G CA 0.722 45.794 45.100 -0.047 0.000 0.625 170 G HN 0.495 nan 8.290 nan 0.000 0.532 171 I N -3.721 116.825 120.570 -0.039 0.000 3.004 171 I HA 0.706 4.876 4.170 -0.000 0.000 0.305 171 I C -1.918 174.182 176.117 -0.028 0.000 1.312 171 I CA -1.404 59.879 61.300 -0.029 0.000 0.992 171 I CB 2.003 39.994 38.000 -0.015 0.000 1.282 171 I HN -0.185 nan 8.210 nan 0.000 0.449 172 D N 3.380 123.768 120.400 -0.021 0.000 2.329 172 D HA 0.502 5.142 4.640 -0.000 0.000 0.232 172 D C -0.896 175.402 176.300 -0.003 0.000 1.088 172 D CA 0.346 54.337 54.000 -0.014 0.000 0.835 172 D CB 1.431 42.223 40.800 -0.013 0.000 1.078 172 D HN 0.651 nan 8.370 nan 0.000 0.495 173 Q N 1.247 121.049 119.800 0.003 0.000 2.574 173 Q HA 0.403 4.743 4.340 -0.000 0.000 0.265 173 Q C -2.284 173.728 176.000 0.020 0.000 0.975 173 Q CA -0.667 55.143 55.803 0.012 0.000 0.923 173 Q CB 1.423 30.170 28.738 0.016 0.000 1.518 173 Q HN 0.192 nan 8.270 nan 0.000 0.401 174 V N 2.789 122.717 119.914 0.023 0.000 2.487 174 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 174 V C -0.523 175.595 176.094 0.040 0.000 1.028 174 V CA -0.168 62.148 62.300 0.027 0.000 0.860 174 V CB 1.514 33.347 31.823 0.018 0.000 0.991 174 V HN 0.848 nan 8.190 nan 0.000 0.427 175 S N 4.607 120.351 115.700 0.072 0.000 2.661 175 S HA 0.798 5.268 4.470 -0.000 0.000 0.285 175 S C -1.004 173.673 174.600 0.130 0.000 1.138 175 S CA -0.887 57.367 58.200 0.089 0.000 0.855 175 S CB 2.045 65.320 63.200 0.124 0.000 1.136 175 S HN 0.439 nan 8.310 nan 0.000 0.484 176 I N 2.062 122.671 120.570 0.066 0.000 2.354 176 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 176 I C -0.685 175.449 176.117 0.028 0.000 0.989 176 I CA -0.437 60.901 61.300 0.064 0.000 1.188 176 I CB 1.161 39.163 38.000 0.004 0.000 1.342 176 I HN 0.659 nan 8.210 nan 0.000 0.457 177 H N 3.907 122.959 119.070 -0.030 0.000 2.710 177 H HA 0.683 5.239 4.556 -0.000 0.000 0.361 177 H C -0.937 174.378 175.328 -0.022 0.000 1.175 177 H CA -0.839 55.196 56.048 -0.022 0.000 1.206 177 H CB 1.847 31.597 29.762 -0.021 0.000 1.750 177 H HN 0.526 nan 8.280 nan 0.000 0.553 178 E N 0.924 121.180 120.200 0.093 0.000 2.597 178 E HA 0.157 4.507 4.350 -0.000 0.000 0.310 178 E C -1.044 175.579 176.600 0.038 0.000 0.970 178 E CA -0.713 55.716 56.400 0.049 0.000 0.819 178 E CB 1.398 31.110 29.700 0.020 0.000 1.267 178 E HN 0.542 nan 8.360 nan 0.000 0.411 179 K N 0.000 120.422 120.400 0.037 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.304 56.287 0.028 0.000 0.838 179 K CB 0.000 32.514 32.500 0.023 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543