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 1k26_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAA 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.464 32.600 -0.226 0.000 1.302 2 I N 5.485 126.037 120.570 -0.030 0.000 2.371 2 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 2 I C 0.045 176.174 176.117 0.019 0.000 1.028 2 I CA -0.563 60.781 61.300 0.072 0.000 1.345 2 I CB 1.196 39.233 38.000 0.062 0.000 1.407 2 I HN 0.523 nan 8.210 nan 0.000 0.501 3 V N 2.293 122.243 119.914 0.060 0.000 3.158 3 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 3 V C -0.555 175.591 176.094 0.087 0.000 1.181 3 V CA -0.400 61.928 62.300 0.046 0.000 1.054 3 V CB 2.081 33.887 31.823 -0.028 0.000 1.085 3 V HN 0.721 nan 8.190 nan 0.000 0.446 4 T N 0.338 114.950 114.554 0.096 0.000 2.883 4 T HA 0.757 5.107 4.350 -0.000 0.000 0.301 4 T C -0.864 173.915 174.700 0.131 0.000 1.158 4 T CA -0.121 62.061 62.100 0.137 0.000 1.007 4 T CB 1.883 70.882 68.868 0.218 0.000 1.186 4 T HN 1.207 nan 8.240 nan 0.000 0.499 5 S N 0.503 116.294 115.700 0.152 0.000 2.569 5 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 5 S C -0.381 174.334 174.600 0.193 0.000 1.111 5 S CA -0.852 57.444 58.200 0.161 0.000 0.887 5 S CB 1.922 65.208 63.200 0.143 0.000 1.095 5 S HN 1.049 nan 8.310 nan 0.000 0.476 6 G N 0.578 109.536 108.800 0.264 0.000 2.478 6 G HA2 0.575 4.535 3.960 -0.000 0.000 0.317 6 G HA3 0.575 4.535 3.960 -0.000 0.000 0.317 6 G C -1.232 173.809 174.900 0.236 0.000 1.259 6 G CA -0.507 44.758 45.100 0.275 0.000 0.933 6 G HN 0.576 nan 8.290 nan 0.000 0.478 7 V N 3.592 123.505 119.914 -0.002 0.000 2.311 7 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 7 V C -0.367 175.773 176.094 0.076 0.000 1.022 7 V CA -0.677 61.569 62.300 -0.091 0.000 0.830 7 V CB 0.982 32.596 31.823 -0.347 0.000 1.012 7 V HN 0.612 nan 8.190 nan 0.000 0.452 8 L N 7.440 128.792 121.223 0.215 0.000 2.294 8 L HA 0.683 5.022 4.340 -0.000 0.000 0.283 8 L C -0.525 176.529 176.870 0.308 0.000 1.015 8 L CA 0.116 55.078 54.840 0.203 0.000 0.831 8 L CB 1.551 43.754 42.059 0.240 0.000 1.217 8 L HN 0.396 nan 8.230 nan 0.000 0.420 9 V N 4.988 125.064 119.914 0.269 0.000 2.448 9 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 9 V C -0.427 175.818 176.094 0.252 0.000 1.025 9 V CA -0.568 61.912 62.300 0.299 0.000 0.859 9 V CB 1.678 33.614 31.823 0.189 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.431 10 E N 3.614 123.963 120.200 0.248 0.000 2.290 10 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 10 E C -0.687 175.873 176.600 -0.067 0.000 0.889 10 E CA -0.807 55.605 56.400 0.020 0.000 0.760 10 E CB 1.507 31.112 29.700 -0.158 0.000 1.206 10 E HN 0.703 nan 8.360 nan 0.000 0.419 11 N N 1.828 120.497 118.700 -0.053 0.000 2.714 11 N HA -0.237 4.503 4.740 -0.000 0.000 0.252 11 N C 0.604 176.100 175.510 -0.022 0.000 1.014 11 N CA 1.379 54.394 53.050 -0.058 0.000 0.735 11 N CB -1.208 37.205 38.487 -0.124 0.000 0.924 11 N HN 1.050 nan 8.380 nan 0.000 0.540 12 G N -1.320 107.496 108.800 0.026 0.000 2.155 12 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 12 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 12 G C -0.029 174.922 174.900 0.085 0.000 0.983 12 G CA 1.100 46.229 45.100 0.048 0.000 0.676 12 G HN 0.596 nan 8.290 nan 0.000 0.528 13 K N -0.797 119.684 120.400 0.134 0.000 2.375 13 K HA 0.727 5.047 4.320 -0.000 0.000 0.249 13 K C -0.930 175.932 176.600 0.436 0.000 0.942 13 K CA -0.916 55.524 56.287 0.255 0.000 0.806 13 K CB 3.291 35.958 32.500 0.278 0.000 1.227 13 K HN 0.235 nan 8.250 nan 0.000 0.430 14 V N 3.350 123.488 119.914 0.374 0.000 2.555 14 V HA 0.340 4.459 4.120 -0.000 0.000 0.302 14 V C -1.262 174.896 176.094 0.107 0.000 1.038 14 V CA -1.070 61.419 62.300 0.314 0.000 0.887 14 V CB 1.603 33.578 31.823 0.253 0.000 0.991 14 V HN 0.599 nan 8.190 nan 0.000 0.434 15 L N 7.939 129.042 121.223 -0.201 0.000 2.325 15 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 15 L C -0.659 176.053 176.870 -0.263 0.000 1.089 15 L CA 0.663 55.131 54.840 -0.620 0.000 0.836 15 L CB 0.064 41.487 42.059 -1.060 0.000 1.184 15 L HN 0.599 nan 8.230 nan 0.000 0.444 16 L N 5.639 126.730 121.223 -0.219 0.000 2.319 16 L HA 0.816 5.155 4.340 -0.000 0.000 0.267 16 L C -0.391 176.463 176.870 -0.028 0.000 1.011 16 L CA -1.137 53.641 54.840 -0.103 0.000 0.818 16 L CB 2.020 44.050 42.059 -0.049 0.000 1.316 16 L HN 0.459 nan 8.230 nan 0.000 0.432 17 V N -1.661 118.244 119.914 -0.014 0.000 3.126 17 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 17 V C -0.713 175.317 176.094 -0.106 0.000 1.138 17 V CA -1.124 61.145 62.300 -0.051 0.000 1.034 17 V CB 1.941 33.665 31.823 -0.165 0.000 1.075 17 V HN 0.635 nan 8.190 nan 0.000 0.442 18 K N 1.532 121.790 120.400 -0.238 0.000 2.201 18 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 18 K C -0.342 176.155 176.600 -0.172 0.000 1.027 18 K CA -0.609 55.459 56.287 -0.364 0.000 0.909 18 K CB 0.514 32.746 32.500 -0.446 0.000 1.062 18 K HN 0.896 nan 8.250 nan 0.000 0.465 19 H N 3.515 122.469 119.070 -0.193 0.000 2.964 19 H HA -0.037 4.518 4.556 -0.001 0.000 0.328 19 H C 0.314 175.590 175.328 -0.087 0.000 1.030 19 H CA 0.596 56.572 56.048 -0.119 0.000 1.445 19 H CB 0.923 30.639 29.762 -0.076 0.000 1.449 19 H HN 0.471 nan 8.280 nan 0.000 0.581 20 K N 4.560 124.818 120.400 -0.237 0.000 2.059 20 K HA -0.184 4.135 4.320 -0.000 0.000 0.212 20 K C 2.108 178.747 176.600 0.064 0.000 1.050 20 K CA 1.749 57.972 56.287 -0.106 0.000 0.927 20 K CB -0.049 32.340 32.500 -0.184 0.000 0.714 20 K HN 0.550 nan 8.250 nan 0.000 0.447 21 R N -0.494 120.172 120.500 0.277 0.000 2.175 21 R HA 0.280 4.620 4.340 -0.000 0.000 0.202 21 R C 2.184 178.637 176.300 0.254 0.000 1.018 21 R CA 0.230 56.485 56.100 0.259 0.000 1.029 21 R CB 0.080 30.538 30.300 0.264 0.000 0.959 21 R HN 0.079 nan 8.270 nan 0.000 0.480 22 L N -0.713 120.695 121.223 0.308 0.000 2.270 22 L HA 0.167 4.507 4.340 -0.000 0.000 0.210 22 L C 1.239 178.137 176.870 0.046 0.000 1.104 22 L CA 0.722 55.594 54.840 0.053 0.000 0.804 22 L CB -0.010 41.925 42.059 -0.208 0.000 0.937 22 L HN 0.444 nan 8.230 nan 0.000 0.450 23 G N 0.857 109.698 108.800 0.069 0.000 2.166 23 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 23 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 23 G C 0.312 175.150 174.900 -0.103 0.000 0.986 23 G CA 0.434 45.514 45.100 -0.032 0.000 0.683 23 G HN 0.301 nan 8.290 nan 0.000 0.527 24 V N -3.391 116.488 119.914 -0.058 0.000 2.975 24 V HA 0.834 4.953 4.120 -0.000 0.000 0.318 24 V C 0.457 176.480 176.094 -0.117 0.000 1.077 24 V CA -2.294 59.977 62.300 -0.049 0.000 1.000 24 V CB 1.186 33.046 31.823 0.062 0.000 1.066 24 V HN 0.204 nan 8.190 nan 0.000 0.452 25 Y N 2.953 123.261 120.300 0.014 0.000 2.359 25 Y HA 0.668 5.218 4.550 -0.000 0.000 0.330 25 Y C 0.595 176.456 175.900 -0.065 0.000 1.143 25 Y CA 0.331 58.408 58.100 -0.039 0.000 1.318 25 Y CB 0.947 39.366 38.460 -0.068 0.000 1.234 25 Y HN 0.767 nan 8.280 nan 0.000 0.522 26 I N -1.459 119.115 120.570 0.007 0.000 3.195 26 I HA 0.482 4.652 4.170 -0.000 0.000 0.313 26 I C -1.593 174.400 176.117 -0.207 0.000 1.237 26 I CA -1.631 59.590 61.300 -0.132 0.000 0.963 26 I CB 1.894 39.833 38.000 -0.101 0.000 1.278 26 I HN 0.318 nan 8.210 nan 0.000 0.460 27 Y N 1.369 121.677 120.300 0.014 0.000 2.397 27 Y HA 0.331 4.881 4.550 0.001 0.000 0.335 27 Y C -2.104 173.746 175.900 -0.084 0.000 1.213 27 Y CA -1.340 56.755 58.100 -0.009 0.000 1.391 27 Y CB 0.148 38.640 38.460 0.054 0.000 1.293 27 Y HN 0.271 nan 8.280 nan 0.000 0.557 28 P HA 0.223 nan 4.420 nan 0.000 0.269 28 P C 0.032 177.328 177.300 -0.007 0.000 1.209 28 P CA 0.396 63.374 63.100 -0.204 0.000 0.776 28 P CB 0.865 32.138 31.700 -0.711 0.000 0.876 29 G N -0.178 108.600 108.800 -0.037 0.000 2.336 29 G HA2 0.579 4.539 3.960 -0.000 0.000 0.286 29 G HA3 0.579 4.539 3.960 -0.000 0.000 0.286 29 G C -0.939 173.935 174.900 -0.044 0.000 1.269 29 G CA 0.095 45.208 45.100 0.022 0.000 0.873 29 G HN 0.802 nan 8.290 nan 0.000 0.494 30 G N -2.135 106.651 108.800 -0.024 0.000 2.343 30 G HA2 0.502 4.461 3.960 -0.000 0.000 0.289 30 G HA3 0.502 4.461 3.960 -0.000 0.000 0.289 30 G C -1.104 173.805 174.900 0.015 0.000 1.295 30 G CA -0.513 44.531 45.100 -0.093 0.000 0.869 30 G HN 0.996 nan 8.290 nan 0.000 0.522 31 H N -0.989 118.028 119.070 -0.087 0.000 2.815 31 H HA 0.359 4.915 4.556 -0.001 0.000 0.350 31 H C 0.179 175.468 175.328 -0.065 0.000 1.080 31 H CA -0.474 55.515 56.048 -0.099 0.000 1.433 31 H CB 1.484 31.182 29.762 -0.107 0.000 1.432 31 H HN 0.245 nan 8.280 nan 0.000 0.592 32 V N 4.125 124.078 119.914 0.065 0.000 2.408 32 V HA -0.013 4.107 4.120 -0.000 0.000 0.267 32 V C 0.487 176.558 176.094 -0.037 0.000 1.047 32 V CA -0.244 62.072 62.300 0.026 0.000 0.937 32 V CB 0.502 32.346 31.823 0.034 0.000 0.999 32 V HN 0.795 nan 8.190 nan 0.000 0.472 33 E N 2.977 123.170 120.200 -0.012 0.000 2.422 33 E HA 0.037 4.387 4.350 -0.000 0.000 0.260 33 E C 0.601 177.176 176.600 -0.041 0.000 1.108 33 E CA -0.171 56.218 56.400 -0.019 0.000 0.943 33 E CB 0.526 30.274 29.700 0.081 0.000 0.961 33 E HN 0.735 nan 8.360 nan 0.000 0.443 34 H N 0.805 119.888 119.070 0.023 0.000 2.456 34 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 34 H C 1.327 176.663 175.328 0.013 0.000 1.079 34 H CA 1.410 57.466 56.048 0.014 0.000 1.322 34 H CB -0.164 29.603 29.762 0.008 0.000 1.388 34 H HN 0.447 nan 8.280 nan 0.000 0.538 35 N N 1.222 120.016 118.700 0.157 0.000 2.276 35 N HA -0.060 4.680 4.740 -0.000 0.000 0.212 35 N C -0.319 175.224 175.510 0.055 0.000 1.127 35 N CA 0.062 53.163 53.050 0.085 0.000 0.834 35 N CB 0.311 38.837 38.487 0.066 0.000 1.014 35 N HN 0.713 nan 8.380 nan 0.000 0.491 36 E N -0.632 119.598 120.200 0.050 0.000 2.416 36 E HA 0.330 4.680 4.350 -0.000 0.000 0.273 36 E C -0.895 175.723 176.600 0.031 0.000 0.935 36 E CA -0.974 55.446 56.400 0.033 0.000 0.784 36 E CB 1.124 30.842 29.700 0.029 0.000 1.301 36 E HN 0.062 nan 8.360 nan 0.000 0.454 37 T N -1.992 112.577 114.554 0.024 0.000 2.874 37 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 37 T C -1.933 172.790 174.700 0.038 0.000 0.994 37 T CA -1.730 60.388 62.100 0.030 0.000 1.015 37 T CB 1.183 70.062 68.868 0.018 0.000 1.028 37 T HN 0.195 nan 8.240 nan 0.000 0.523 38 P HA -0.027 nan 4.420 nan 0.000 0.218 38 P C 1.626 178.943 177.300 0.030 0.000 1.149 38 P CA 0.563 63.736 63.100 0.123 0.000 0.817 38 P CB -0.055 31.795 31.700 0.250 0.000 0.785 39 I N -0.109 120.416 120.570 -0.076 0.000 2.179 39 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 39 I C 2.048 178.087 176.117 -0.129 0.000 1.088 39 I CA 1.776 62.938 61.300 -0.231 0.000 1.357 39 I CB -1.471 36.408 38.000 -0.202 0.000 1.051 39 I HN 0.117 nan 8.210 nan 0.000 0.409 40 E N 1.003 121.167 120.200 -0.061 0.000 2.077 40 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 40 E C 2.339 178.932 176.600 -0.012 0.000 0.989 40 E CA 1.407 57.788 56.400 -0.032 0.000 0.800 40 E CB -0.171 29.522 29.700 -0.012 0.000 0.746 40 E HN 0.492 nan 8.360 nan 0.000 0.452 41 A N 0.902 123.725 122.820 0.005 0.000 1.902 41 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 41 A C 2.436 180.044 177.584 0.040 0.000 1.181 41 A CA 1.360 53.413 52.037 0.027 0.000 0.623 41 A CB -0.780 18.247 19.000 0.046 0.000 0.818 41 A HN 0.225 nan 8.150 nan 0.000 0.443 42 V N -0.092 119.844 119.914 0.037 0.000 2.515 42 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 42 V C 2.299 178.443 176.094 0.083 0.000 1.058 42 V CA 2.479 64.826 62.300 0.078 0.000 1.064 42 V CB -0.519 31.352 31.823 0.081 0.000 0.675 42 V HN 0.620 nan 8.190 nan 0.000 0.461 43 K N -0.267 120.140 120.400 0.011 0.000 2.025 43 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 43 K C 2.355 178.994 176.600 0.065 0.000 1.049 43 K CA 1.666 57.962 56.287 0.015 0.000 0.933 43 K CB -0.319 32.161 32.500 -0.034 0.000 0.714 43 K HN 0.393 nan 8.250 nan 0.000 0.438 44 R N 1.887 122.412 120.500 0.041 0.000 2.080 44 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 44 R C 1.848 178.177 176.300 0.049 0.000 1.137 44 R CA 1.928 58.051 56.100 0.038 0.000 0.943 44 R CB -0.045 30.267 30.300 0.020 0.000 0.846 44 R HN 0.229 nan 8.270 nan 0.000 0.431 45 E N -0.504 119.727 120.200 0.052 0.000 2.110 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 45 E C 1.838 178.462 176.600 0.040 0.000 0.988 45 E CA 1.242 57.657 56.400 0.024 0.000 0.804 45 E CB -0.220 29.486 29.700 0.009 0.000 0.745 45 E HN 0.329 nan 8.360 nan 0.000 0.458 46 F N 1.930 121.867 119.950 -0.020 0.000 2.102 46 F HA -0.214 4.314 4.527 0.001 0.000 0.298 46 F C 2.501 178.288 175.800 -0.022 0.000 1.105 46 F CA 1.891 59.880 58.000 -0.019 0.000 1.239 46 F CB 0.118 39.112 39.000 -0.010 0.000 0.991 46 F HN -0.047 nan 8.300 nan 0.000 0.474 47 E N 0.127 120.465 120.200 0.230 0.000 2.051 47 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 47 E C 2.004 178.632 176.600 0.046 0.000 0.991 47 E CA 1.695 58.178 56.400 0.138 0.000 0.799 47 E CB -0.244 29.515 29.700 0.098 0.000 0.748 47 E HN 0.542 nan 8.360 nan 0.000 0.449 48 E N 0.216 120.426 120.200 0.017 0.000 2.110 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 48 E C 2.007 178.576 176.600 -0.053 0.000 0.988 48 E CA 1.375 57.764 56.400 -0.018 0.000 0.804 48 E CB -0.013 29.671 29.700 -0.027 0.000 0.745 48 E HN 0.402 nan 8.360 nan 0.000 0.458 49 E N -0.557 119.587 120.200 -0.094 0.000 2.299 49 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 49 E C 1.757 178.257 176.600 -0.167 0.000 0.998 49 E CA 1.423 57.734 56.400 -0.148 0.000 0.851 49 E CB 0.337 29.911 29.700 -0.209 0.000 0.795 49 E HN 0.279 nan 8.360 nan 0.000 0.492 50 T N -5.165 109.296 114.554 -0.155 0.000 2.969 50 T HA 0.323 4.673 4.350 -0.000 0.000 0.258 50 T C 1.548 176.240 174.700 -0.014 0.000 0.962 50 T CA 0.378 62.399 62.100 -0.131 0.000 0.903 50 T CB 1.004 69.726 68.868 -0.242 0.000 1.177 50 T HN 0.190 nan 8.240 nan 0.000 0.511 51 G N 1.769 110.585 108.800 0.026 0.000 2.199 51 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.254 51 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.254 51 G C -0.014 174.950 174.900 0.107 0.000 0.982 51 G CA 0.094 45.229 45.100 0.057 0.000 0.632 51 G HN 0.577 nan 8.290 nan 0.000 0.529 52 I N 1.671 122.347 120.570 0.178 0.000 2.365 52 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 52 I C 0.824 177.073 176.117 0.219 0.000 1.004 52 I CA -0.737 60.703 61.300 0.233 0.000 1.311 52 I CB 1.363 39.581 38.000 0.363 0.000 1.401 52 I HN -0.106 nan 8.210 nan 0.000 0.491 53 V N 7.127 127.104 119.914 0.105 0.000 2.439 53 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 53 V C 0.282 176.345 176.094 -0.051 0.000 1.039 53 V CA -0.482 61.840 62.300 0.038 0.000 0.913 53 V CB 1.711 33.548 31.823 0.023 0.000 0.983 53 V HN 0.628 nan 8.190 nan 0.000 0.460 54 V N 1.889 121.723 119.914 -0.135 0.000 3.160 54 V HA 0.939 5.059 4.120 -0.000 0.000 0.310 54 V C -1.106 174.882 176.094 -0.177 0.000 1.181 54 V CA -0.891 61.266 62.300 -0.238 0.000 1.047 54 V CB 2.351 33.825 31.823 -0.581 0.000 1.068 54 V HN 0.775 nan 8.190 nan 0.000 0.441 55 E N 1.544 121.642 120.200 -0.171 0.000 2.256 55 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 55 E C -3.057 173.452 176.600 -0.152 0.000 0.877 55 E CA -2.291 54.026 56.400 -0.140 0.000 0.757 55 E CB 2.575 32.217 29.700 -0.097 0.000 1.183 55 E HN 0.649 nan 8.360 nan 0.000 0.418 56 P HA 0.268 nan 4.420 nan 0.000 0.271 56 P C -0.702 176.542 177.300 -0.093 0.000 1.216 56 P CA 0.034 63.028 63.100 -0.176 0.000 0.776 56 P CB 0.431 31.884 31.700 -0.412 0.000 0.881 57 I N -0.721 119.837 120.570 -0.021 0.000 3.108 57 I HA 0.983 5.152 4.170 -0.000 0.000 0.312 57 I C 0.114 176.264 176.117 0.055 0.000 1.095 57 I CA -0.975 60.325 61.300 0.000 0.000 1.000 57 I CB 2.251 40.246 38.000 -0.009 0.000 1.229 57 I HN 0.567 nan 8.210 nan 0.000 0.454 58 G N 1.362 110.189 108.800 0.046 0.000 2.362 58 G HA2 0.182 4.142 3.960 -0.000 0.000 0.288 58 G HA3 0.182 4.142 3.960 -0.000 0.000 0.288 58 G C -1.897 173.050 174.900 0.078 0.000 1.305 58 G CA -0.919 44.231 45.100 0.084 0.000 0.910 58 G HN 0.788 nan 8.290 nan 0.000 0.518 59 F N 2.097 122.018 119.950 -0.047 0.000 2.484 59 F HA 0.596 5.120 4.527 -0.005 0.000 0.360 59 F C 0.942 176.671 175.800 -0.118 0.000 1.101 59 F CA 1.014 58.953 58.000 -0.102 0.000 1.251 59 F CB 1.166 40.080 39.000 -0.144 0.000 1.132 59 F HN 0.842 nan 8.300 nan 0.000 0.570 60 T N 2.038 115.978 114.554 -1.022 0.000 2.923 60 T HA 0.296 4.646 4.350 -0.000 0.000 0.311 60 T C 0.039 174.107 174.700 -1.054 0.000 1.183 60 T CA -0.592 61.053 62.100 -0.757 0.000 1.020 60 T CB 0.819 69.509 68.868 -0.296 0.000 1.165 60 T HN 0.564 nan 8.240 nan 0.000 0.482 61 Y N 1.340 121.340 120.300 -0.501 0.000 2.457 61 Y HA 0.331 4.881 4.550 -0.001 0.000 0.292 61 Y C 2.295 178.075 175.900 -0.200 0.000 1.125 61 Y CA 0.994 58.913 58.100 -0.300 0.000 1.254 61 Y CB 0.061 38.473 38.460 -0.080 0.000 1.012 61 Y HN 1.180 nan 8.280 nan 0.000 0.555 62 G N 0.269 109.050 108.800 -0.032 0.000 2.143 62 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.175 62 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.175 62 G C -0.086 174.816 174.900 0.002 0.000 1.004 62 G CA -0.376 44.705 45.100 -0.033 0.000 0.671 62 G HN 0.195 nan 8.290 nan 0.000 0.512 63 I N 0.942 121.528 120.570 0.027 0.000 2.556 63 I HA 0.565 4.735 4.170 -0.000 0.000 0.284 63 I C 0.534 176.655 176.117 0.007 0.000 1.114 63 I CA 0.048 61.360 61.300 0.019 0.000 1.418 63 I CB 1.102 39.119 38.000 0.029 0.000 1.394 63 I HN 0.244 nan 8.210 nan 0.000 0.552 64 I N 7.051 127.622 120.570 0.001 0.000 2.715 64 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 64 I C -1.836 174.279 176.117 -0.002 0.000 1.371 64 I CA -0.236 61.063 61.300 -0.002 0.000 1.056 64 I CB 1.489 39.485 38.000 -0.007 0.000 1.339 64 I HN 0.728 nan 8.210 nan 0.000 0.425 65 D N 4.435 124.834 120.400 -0.001 0.000 2.752 65 D HA 0.238 4.878 4.640 -0.000 0.000 0.313 65 D C 0.060 176.359 176.300 -0.002 0.000 1.225 65 D CA -0.337 53.662 54.000 -0.002 0.000 0.976 65 D CB 1.019 41.818 40.800 -0.002 0.000 1.443 65 D HN 0.423 nan 8.370 nan 0.000 0.515 66 E N -0.466 119.733 120.200 -0.002 0.000 2.401 66 E HA 0.002 4.351 4.350 -0.000 0.000 0.199 66 E C 0.868 177.468 176.600 -0.000 0.000 1.023 66 E CA 0.946 57.345 56.400 -0.002 0.000 0.859 66 E CB -0.166 29.533 29.700 -0.002 0.000 0.780 66 E HN 0.329 nan 8.360 nan 0.000 0.523 67 N N -0.569 118.131 118.700 0.000 0.000 2.220 67 N HA 0.287 5.027 4.740 -0.000 0.000 0.195 67 N C -0.165 175.347 175.510 0.004 0.000 1.123 67 N CA 0.567 53.618 53.050 0.002 0.000 0.874 67 N CB 1.245 39.733 38.487 0.002 0.000 0.995 67 N HN 0.078 nan 8.380 nan 0.000 0.498 68 A N -0.044 122.779 122.820 0.004 0.000 2.586 68 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 68 A C -1.796 175.792 177.584 0.006 0.000 1.062 68 A CA -0.509 51.533 52.037 0.007 0.000 0.666 68 A CB 1.456 20.463 19.000 0.011 0.000 1.281 68 A HN -0.110 nan 8.150 nan 0.000 0.421 69 V N 0.634 120.553 119.914 0.008 0.000 2.638 69 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 69 V C -0.140 175.962 176.094 0.013 0.000 1.052 69 V CA -0.394 61.909 62.300 0.005 0.000 0.885 69 V CB 1.513 33.335 31.823 -0.003 0.000 0.999 69 V HN 1.071 nan 8.190 nan 0.000 0.424 70 E N 5.797 126.006 120.200 0.015 0.000 2.360 70 E HA 0.305 4.654 4.350 -0.000 0.000 0.269 70 E C -0.652 175.959 176.600 0.018 0.000 1.022 70 E CA -0.537 55.881 56.400 0.030 0.000 0.887 70 E CB 0.617 30.339 29.700 0.037 0.000 0.990 70 E HN 0.544 nan 8.360 nan 0.000 0.426 71 R N 4.083 124.607 120.500 0.040 0.000 2.664 71 R HA 0.417 4.756 4.340 -0.000 0.000 0.286 71 R C -2.247 174.095 176.300 0.069 0.000 0.967 71 R CA -2.440 53.683 56.100 0.038 0.000 0.933 71 R CB 0.805 31.136 30.300 0.051 0.000 1.146 71 R HN 0.567 nan 8.270 nan 0.000 0.468 72 P HA 0.033 nan 4.420 nan 0.000 0.266 72 P C -0.197 177.237 177.300 0.223 0.000 1.195 72 P CA -0.078 63.085 63.100 0.105 0.000 0.768 72 P CB 0.558 32.305 31.700 0.078 0.000 0.838 73 M N 3.643 123.349 119.600 0.177 0.000 2.245 73 M HA 0.192 4.672 4.480 -0.000 0.000 0.344 73 M C -1.935 174.418 176.300 0.089 0.000 1.170 73 M CA -1.581 53.808 55.300 0.149 0.000 1.135 73 M CB -0.595 32.092 32.600 0.146 0.000 1.574 73 M HN 0.203 nan 8.290 nan 0.000 0.452 74 P HA 0.014 nan 4.420 nan 0.000 0.270 74 P C 0.812 178.017 177.300 -0.158 0.000 1.223 74 P CA -0.355 62.507 63.100 -0.398 0.000 0.785 74 P CB 0.466 31.829 31.700 -0.561 0.000 0.923 75 L N 3.219 124.358 121.223 -0.139 0.000 2.046 75 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 75 L C 0.514 177.325 176.870 -0.097 0.000 1.077 75 L CA 1.967 56.758 54.840 -0.081 0.000 0.747 75 L CB -0.041 41.971 42.059 -0.080 0.000 0.896 75 L HN 0.230 nan 8.230 nan 0.000 0.432 76 V N -1.036 118.794 119.914 -0.140 0.000 3.225 76 V HA 0.379 4.499 4.120 -0.000 0.000 0.293 76 V C -1.475 174.515 176.094 -0.173 0.000 1.405 76 V CA -0.841 61.385 62.300 -0.123 0.000 1.038 76 V CB 2.262 34.035 31.823 -0.083 0.000 1.123 76 V HN -0.028 nan 8.190 nan 0.000 0.447 77 I N 5.775 126.238 120.570 -0.178 0.000 2.411 77 I HA 0.494 4.664 4.170 -0.000 0.000 0.284 77 I C -0.931 175.016 176.117 -0.284 0.000 1.012 77 I CA -0.424 60.705 61.300 -0.285 0.000 1.119 77 I CB 1.593 39.403 38.000 -0.317 0.000 1.261 77 I HN 0.340 nan 8.210 nan 0.000 0.448 78 L N 5.972 127.036 121.223 -0.265 0.000 2.341 78 L HA 0.471 4.810 4.340 -0.000 0.000 0.278 78 L C -0.053 176.700 176.870 -0.196 0.000 1.005 78 L CA -0.570 54.169 54.840 -0.167 0.000 0.818 78 L CB 2.162 44.196 42.059 -0.042 0.000 1.259 78 L HN 0.579 nan 8.230 nan 0.000 0.418 79 E N 3.189 123.307 120.200 -0.137 0.000 2.089 79 E HA 0.247 4.597 4.350 -0.000 0.000 0.284 79 E C -0.975 175.648 176.600 0.037 0.000 1.023 79 E CA -0.355 56.026 56.400 -0.032 0.000 0.819 79 E CB 0.801 30.535 29.700 0.056 0.000 1.076 79 E HN 0.515 nan 8.360 nan 0.000 0.396 80 E N 2.224 122.481 120.200 0.094 0.000 2.202 80 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 80 E C -0.999 175.628 176.600 0.046 0.000 0.951 80 E CA -0.959 55.500 56.400 0.098 0.000 0.813 80 E CB 2.317 32.163 29.700 0.244 0.000 1.151 80 E HN 0.202 nan 8.360 nan 0.000 0.398 81 V N 2.657 122.553 119.914 -0.029 0.000 2.439 81 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 81 V C -0.461 175.531 176.094 -0.170 0.000 1.039 81 V CA -0.671 61.574 62.300 -0.091 0.000 0.913 81 V CB 1.508 33.277 31.823 -0.089 0.000 0.983 81 V HN 0.402 nan 8.190 nan 0.000 0.460 82 V N 4.941 124.688 119.914 -0.278 0.000 2.483 82 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 82 V C -0.165 175.603 176.094 -0.543 0.000 1.027 82 V CA -0.900 61.145 62.300 -0.425 0.000 0.855 82 V CB 1.752 33.229 31.823 -0.576 0.000 0.995 82 V HN 0.871 nan 8.190 nan 0.000 0.424 83 K N 5.041 125.153 120.400 -0.480 0.000 2.281 83 K HA 0.536 4.856 4.320 -0.000 0.000 0.272 83 K C -1.390 174.974 176.600 -0.392 0.000 1.048 83 K CA -0.381 55.685 56.287 -0.369 0.000 0.898 83 K CB 0.708 33.088 32.500 -0.200 0.000 1.128 83 K HN 0.635 nan 8.250 nan 0.000 0.460 84 Y N 3.664 123.861 120.300 -0.171 0.000 2.488 84 Y HA 0.253 4.803 4.550 -0.000 0.000 0.325 84 Y C -1.150 174.703 175.900 -0.079 0.000 1.204 84 Y CA -2.365 55.657 58.100 -0.130 0.000 1.229 84 Y CB 1.230 39.584 38.460 -0.177 0.000 1.274 84 Y HN 0.575 nan 8.280 nan 0.000 0.493 85 P HA -0.199 nan 4.420 nan 0.000 0.217 85 P C 0.807 178.143 177.300 0.060 0.000 1.150 85 P CA 1.782 64.921 63.100 0.065 0.000 0.832 85 P CB 0.257 31.987 31.700 0.049 0.000 0.787 86 E N 1.399 121.645 120.200 0.078 0.000 2.216 86 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 86 E C 0.593 177.247 176.600 0.089 0.000 0.988 86 E CA 0.780 57.223 56.400 0.072 0.000 0.834 86 E CB -0.109 29.632 29.700 0.069 0.000 0.772 86 E HN 0.525 nan 8.360 nan 0.000 0.479 87 E N -0.751 119.513 120.200 0.107 0.000 2.392 87 E HA 0.312 4.662 4.350 -0.000 0.000 0.281 87 E C -1.466 175.158 176.600 0.040 0.000 1.088 87 E CA -0.785 55.681 56.400 0.110 0.000 0.850 87 E CB 0.768 30.589 29.700 0.203 0.000 1.267 87 E HN -0.179 nan 8.360 nan 0.000 0.438 88 T N 1.367 115.950 114.554 0.047 0.000 2.767 88 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 88 T C -0.859 173.914 174.700 0.123 0.000 0.973 88 T CA -0.315 61.764 62.100 -0.035 0.000 0.996 88 T CB 0.351 69.202 68.868 -0.029 0.000 0.927 88 T HN 0.324 nan 8.240 nan 0.000 0.456 89 H N 1.747 120.789 119.070 -0.047 0.000 2.533 89 H HA 0.489 5.044 4.556 -0.000 0.000 0.343 89 H C -0.347 174.953 175.328 -0.046 0.000 1.160 89 H CA -1.316 54.736 56.048 0.008 0.000 1.218 89 H CB 1.313 31.128 29.762 0.088 0.000 1.566 89 H HN 0.243 nan 8.280 nan 0.000 0.522 90 I N 2.560 123.247 120.570 0.194 0.000 2.362 90 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 90 I C -0.081 176.225 176.117 0.314 0.000 0.994 90 I CA -0.283 61.111 61.300 0.158 0.000 1.158 90 I CB 0.819 38.901 38.000 0.136 0.000 1.315 90 I HN 0.612 nan 8.210 nan 0.000 0.451 91 H N 5.923 125.076 119.070 0.139 0.000 2.541 91 H HA 0.242 4.798 4.556 -0.000 0.000 0.316 91 H C -0.930 174.488 175.328 0.150 0.000 1.043 91 H CA -0.602 55.529 56.048 0.139 0.000 1.232 91 H CB 1.737 31.587 29.762 0.146 0.000 1.406 91 H HN 0.393 nan 8.280 nan 0.000 0.469 92 F N 4.050 124.075 119.950 0.125 0.000 2.377 92 F HA 0.078 4.605 4.527 -0.000 0.000 0.360 92 F C -0.094 175.742 175.800 0.060 0.000 1.147 92 F CA -0.723 57.321 58.000 0.073 0.000 1.170 92 F CB 0.236 39.258 39.000 0.036 0.000 1.339 92 F HN 0.482 nan 8.300 nan 0.000 0.552 93 D N 6.847 127.154 120.400 -0.156 0.000 2.359 93 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 93 D C -0.591 175.605 176.300 -0.173 0.000 1.118 93 D CA -0.187 53.770 54.000 -0.072 0.000 0.844 93 D CB 0.751 41.564 40.800 0.021 0.000 1.059 93 D HN 0.502 nan 8.370 nan 0.000 0.493 94 L N 5.454 126.617 121.223 -0.100 0.000 2.312 94 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 94 L C 0.301 177.017 176.870 -0.256 0.000 1.091 94 L CA -0.423 54.288 54.840 -0.216 0.000 0.846 94 L CB 0.455 42.439 42.059 -0.125 0.000 1.219 94 L HN 0.269 nan 8.230 nan 0.000 0.439 95 I N 3.624 124.023 120.570 -0.286 0.000 2.304 95 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 95 I C -0.531 175.420 176.117 -0.277 0.000 1.018 95 I CA -0.336 60.846 61.300 -0.197 0.000 1.260 95 I CB 0.486 38.397 38.000 -0.149 0.000 1.390 95 I HN 0.395 nan 8.210 nan 0.000 0.475 96 Y N 5.695 125.962 120.300 -0.054 0.000 2.360 96 Y HA 0.392 4.941 4.550 -0.002 0.000 0.337 96 Y C 0.008 175.863 175.900 -0.075 0.000 1.039 96 Y CA -0.921 57.150 58.100 -0.048 0.000 1.109 96 Y CB 1.784 40.228 38.460 -0.026 0.000 1.201 96 Y HN 0.404 nan 8.280 nan 0.000 0.458 97 L N 5.153 126.442 121.223 0.110 0.000 2.380 97 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 97 L C -0.358 176.534 176.870 0.037 0.000 1.138 97 L CA -0.114 54.749 54.840 0.038 0.000 0.832 97 L CB 0.429 42.508 42.059 0.033 0.000 1.124 97 L HN 0.492 nan 8.230 nan 0.000 0.454 98 V N 2.077 121.976 119.914 -0.025 0.000 3.126 98 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 98 V C -0.956 175.078 176.094 -0.099 0.000 1.138 98 V CA -0.925 61.313 62.300 -0.103 0.000 1.034 98 V CB 1.899 33.573 31.823 -0.249 0.000 1.075 98 V HN 0.906 nan 8.190 nan 0.000 0.442 99 K N 1.119 121.447 120.400 -0.121 0.000 2.385 99 K HA 0.637 4.957 4.320 -0.000 0.000 0.248 99 K C -0.724 175.815 176.600 -0.102 0.000 0.955 99 K CA -0.958 55.285 56.287 -0.073 0.000 0.816 99 K CB 2.656 35.133 32.500 -0.040 0.000 1.250 99 K HN 0.865 nan 8.250 nan 0.000 0.434 100 R N 1.804 122.281 120.500 -0.039 0.000 2.340 100 R HA 0.140 4.480 4.340 -0.000 0.000 0.300 100 R C 0.182 176.472 176.300 -0.017 0.000 1.069 100 R CA -0.120 55.967 56.100 -0.021 0.000 0.984 100 R CB 0.892 31.235 30.300 0.071 0.000 1.003 100 R HN 0.725 nan 8.270 nan 0.000 0.459 101 V N 0.617 120.517 119.914 -0.023 0.000 3.398 101 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 101 V C 0.379 176.475 176.094 0.003 0.000 1.496 101 V CA 0.541 62.832 62.300 -0.014 0.000 1.044 101 V CB 0.323 32.128 31.823 -0.029 0.000 0.880 101 V HN 0.911 nan 8.190 nan 0.000 0.443 102 G N -1.350 107.461 108.800 0.019 0.000 2.335 102 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 102 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 102 G C 0.084 175.017 174.900 0.056 0.000 1.261 102 G CA 0.142 45.262 45.100 0.032 0.000 0.871 102 G HN 1.741 nan 8.290 nan 0.000 0.491 103 G N -0.946 107.886 108.800 0.053 0.000 2.750 103 G HA2 0.319 4.279 3.960 -0.000 0.000 0.228 103 G HA3 0.319 4.279 3.960 -0.000 0.000 0.228 103 G C -0.905 174.044 174.900 0.081 0.000 1.367 103 G CA 0.491 45.631 45.100 0.067 0.000 0.871 103 G HN 1.385 nan 8.290 nan 0.000 0.560 104 D N -1.364 119.089 120.400 0.088 0.000 2.859 104 D HA 0.478 5.118 4.640 -0.000 0.000 0.223 104 D C -0.260 176.106 176.300 0.110 0.000 1.218 104 D CA -0.785 53.274 54.000 0.098 0.000 0.850 104 D CB 1.887 42.730 40.800 0.072 0.000 1.656 104 D HN 0.581 nan 8.370 nan 0.000 0.484 105 L N 1.854 123.164 121.223 0.144 0.000 2.513 105 L HA 0.151 4.490 4.340 -0.000 0.000 0.272 105 L C 0.354 177.273 176.870 0.082 0.000 1.187 105 L CA 1.132 56.053 54.840 0.134 0.000 0.895 105 L CB 0.131 42.318 42.059 0.213 0.000 1.147 105 L HN 0.505 nan 8.230 nan 0.000 0.483 106 K N 3.215 123.643 120.400 0.045 0.000 2.502 106 K HA 0.262 4.582 4.320 -0.000 0.000 0.211 106 K C -0.007 176.596 176.600 0.005 0.000 1.259 106 K CA -0.134 56.169 56.287 0.026 0.000 0.983 106 K CB 0.515 33.026 32.500 0.019 0.000 1.054 106 K HN 0.722 nan 8.250 nan 0.000 0.572 107 N N -0.168 118.522 118.700 -0.017 0.000 2.504 107 N HA 0.335 5.074 4.740 -0.000 0.000 0.268 107 N C -1.352 174.111 175.510 -0.078 0.000 1.184 107 N CA 0.226 53.253 53.050 -0.040 0.000 0.875 107 N CB 2.141 40.594 38.487 -0.056 0.000 1.630 107 N HN 0.155 nan 8.380 nan 0.000 0.486 108 G N 1.472 110.234 108.800 -0.064 0.000 2.555 108 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 108 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 108 G C -1.755 173.102 174.900 -0.073 0.000 1.275 108 G CA -0.825 44.217 45.100 -0.096 0.000 0.871 108 G HN 0.622 nan 8.290 nan 0.000 0.603 109 E N -0.970 119.173 120.200 -0.096 0.000 2.272 109 E HA 0.434 4.784 4.350 -0.000 0.000 0.269 109 E C -1.171 175.349 176.600 -0.133 0.000 0.877 109 E CA -0.650 55.711 56.400 -0.064 0.000 0.755 109 E CB 1.883 31.570 29.700 -0.022 0.000 1.192 109 E HN 0.499 nan 8.360 nan 0.000 0.422 110 W N 3.913 125.214 121.300 0.002 0.000 2.437 110 W HA 0.232 4.892 4.660 -0.001 0.000 0.312 110 W C -0.360 176.141 176.519 -0.029 0.000 1.242 110 W CA -0.435 56.914 57.345 0.007 0.000 1.340 110 W CB 0.485 29.959 29.460 0.024 0.000 1.327 110 W HN 0.224 nan 8.180 nan 0.000 0.476 111 I N 3.979 124.641 120.570 0.154 0.000 2.336 111 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 111 I C 0.413 176.587 176.117 0.096 0.000 0.991 111 I CA -1.128 60.200 61.300 0.047 0.000 1.227 111 I CB 0.821 38.773 38.000 -0.079 0.000 1.366 111 I HN 0.383 nan 8.210 nan 0.000 0.466 112 D N 5.344 125.784 120.400 0.066 0.000 2.450 112 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 112 D C 1.353 177.685 176.300 0.053 0.000 1.162 112 D CA 0.016 54.053 54.000 0.062 0.000 0.879 112 D CB 1.766 42.587 40.800 0.033 0.000 1.163 112 D HN 0.463 nan 8.370 nan 0.000 0.472 113 V N 3.046 123.002 119.914 0.070 0.000 3.026 113 V HA -0.176 3.944 4.120 -0.000 0.000 0.265 113 V C 1.842 177.961 176.094 0.041 0.000 1.121 113 V CA 1.620 63.960 62.300 0.065 0.000 1.142 113 V CB -0.804 31.069 31.823 0.082 0.000 0.730 113 V HN 0.654 nan 8.190 nan 0.000 0.503 114 R N 0.450 120.967 120.500 0.029 0.000 2.312 114 R HA 0.272 4.612 4.340 -0.000 0.000 0.205 114 R C 1.044 177.350 176.300 0.010 0.000 0.904 114 R CA 0.558 56.669 56.100 0.017 0.000 1.052 114 R CB -0.160 30.148 30.300 0.012 0.000 1.014 114 R HN 0.573 nan 8.270 nan 0.000 0.503 115 E N 0.992 121.196 120.200 0.007 0.000 2.585 115 E HA 0.202 4.552 4.350 -0.000 0.000 0.206 115 E C 0.767 177.358 176.600 -0.016 0.000 1.007 115 E CA -0.212 56.185 56.400 -0.004 0.000 1.028 115 E CB 0.479 30.175 29.700 -0.007 0.000 1.087 115 E HN 0.309 nan 8.360 nan 0.000 0.455 116 I N 0.957 121.522 120.570 -0.009 0.000 2.676 116 I HA -0.206 3.964 4.170 -0.000 0.000 0.259 116 I C 0.965 177.071 176.117 -0.019 0.000 1.194 116 I CA 1.195 62.483 61.300 -0.021 0.000 1.473 116 I CB -0.095 37.903 38.000 -0.002 0.000 1.096 116 I HN 0.071 nan 8.210 nan 0.000 0.443 117 D N 0.772 121.167 120.400 -0.009 0.000 2.310 117 D HA -0.122 4.517 4.640 -0.000 0.000 0.212 117 D C 1.921 178.217 176.300 -0.007 0.000 0.965 117 D CA 0.655 54.651 54.000 -0.006 0.000 0.879 117 D CB -0.063 40.735 40.800 -0.003 0.000 0.921 117 D HN 0.317 nan 8.370 nan 0.000 0.510 118 R N 0.362 120.853 120.500 -0.014 0.000 2.297 118 R HA 0.205 4.544 4.340 -0.000 0.000 0.197 118 R C 0.643 176.936 176.300 -0.012 0.000 0.943 118 R CA 0.247 56.340 56.100 -0.013 0.000 1.038 118 R CB -0.109 30.180 30.300 -0.017 0.000 0.957 118 R HN 0.363 nan 8.270 nan 0.000 0.484 119 I N -2.289 118.269 120.570 -0.020 0.000 2.846 119 I HA 0.450 4.619 4.170 -0.000 0.000 0.307 119 I C -0.743 175.413 176.117 0.064 0.000 1.053 119 I CA -1.440 59.861 61.300 0.002 0.000 1.050 119 I CB 2.083 40.004 38.000 -0.133 0.000 1.239 119 I HN -0.320 nan 8.210 nan 0.000 0.439 120 E N 3.215 123.502 120.200 0.145 0.000 2.129 120 E HA 0.325 4.675 4.350 -0.000 0.000 0.283 120 E C -0.689 176.020 176.600 0.182 0.000 1.080 120 E CA -0.024 56.450 56.400 0.123 0.000 0.867 120 E CB 0.623 30.381 29.700 0.098 0.000 1.056 120 E HN 0.750 nan 8.360 nan 0.000 0.404 121 T N 1.309 115.929 114.554 0.110 0.000 2.932 121 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 121 T C -0.083 174.678 174.700 0.101 0.000 1.039 121 T CA -0.865 61.309 62.100 0.123 0.000 1.024 121 T CB 0.596 69.501 68.868 0.062 0.000 1.090 121 T HN 0.312 nan 8.240 nan 0.000 0.496 122 F N 2.792 122.723 119.950 -0.032 0.000 2.545 122 F HA 0.372 4.898 4.527 -0.001 0.000 0.348 122 F C -2.152 173.628 175.800 -0.034 0.000 1.163 122 F CA -1.511 56.460 58.000 -0.048 0.000 1.331 122 F CB 0.128 39.105 39.000 -0.037 0.000 1.138 122 F HN 0.389 nan 8.300 nan 0.000 0.602 123 P HA 0.032 nan 4.420 nan 0.000 0.266 123 P C -0.421 176.819 177.300 -0.100 0.000 1.195 123 P CA 0.674 63.572 63.100 -0.337 0.000 0.768 123 P CB 0.344 31.753 31.700 -0.486 0.000 0.838 124 N N -0.263 118.424 118.700 -0.021 0.000 2.965 124 N HA -0.162 4.578 4.740 -0.000 0.000 0.232 124 N C 0.987 176.586 175.510 0.149 0.000 0.913 124 N CA 0.788 53.875 53.050 0.062 0.000 0.981 124 N CB -1.651 36.879 38.487 0.071 0.000 1.077 124 N HN 0.138 nan 8.380 nan 0.000 0.589 125 V N 1.193 121.194 119.914 0.144 0.000 2.332 125 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 125 V C 2.697 178.890 176.094 0.165 0.000 1.055 125 V CA 2.544 64.932 62.300 0.146 0.000 1.038 125 V CB -0.392 31.403 31.823 -0.047 0.000 0.651 125 V HN 0.391 nan 8.190 nan 0.000 0.450 126 R N 0.001 120.556 120.500 0.092 0.000 2.066 126 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 126 R C 2.441 178.796 176.300 0.092 0.000 1.131 126 R CA 1.672 57.821 56.100 0.081 0.000 0.955 126 R CB -0.185 30.140 30.300 0.041 0.000 0.851 126 R HN 0.464 nan 8.270 nan 0.000 0.432 127 K N -0.153 120.294 120.400 0.077 0.000 2.063 127 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 127 K C 2.011 178.661 176.600 0.082 0.000 1.048 127 K CA 1.629 57.953 56.287 0.063 0.000 0.928 127 K CB -0.112 32.414 32.500 0.044 0.000 0.713 127 K HN 0.074 nan 8.250 nan 0.000 0.442 128 V N 0.882 120.875 119.914 0.131 0.000 2.427 128 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 128 V C 2.150 178.313 176.094 0.115 0.000 1.051 128 V CA 1.277 63.648 62.300 0.118 0.000 1.048 128 V CB -0.104 31.822 31.823 0.173 0.000 0.666 128 V HN 0.162 nan 8.190 nan 0.000 0.456 129 V N -0.520 119.515 119.914 0.201 0.000 2.515 129 V HA -0.226 3.893 4.120 -0.000 0.000 0.250 129 V C 2.682 178.836 176.094 0.100 0.000 1.058 129 V CA 2.408 64.812 62.300 0.174 0.000 1.064 129 V CB 0.136 32.084 31.823 0.208 0.000 0.675 129 V HN 0.662 nan 8.190 nan 0.000 0.461 130 S N -0.721 115.028 115.700 0.082 0.000 2.382 130 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 130 S C 1.873 176.500 174.600 0.045 0.000 1.027 130 S CA 1.814 60.047 58.200 0.054 0.000 0.991 130 S CB -0.316 62.909 63.200 0.042 0.000 0.823 130 S HN 0.595 nan 8.310 nan 0.000 0.469 131 L N 0.843 122.090 121.223 0.040 0.000 2.093 131 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 131 L C 2.990 179.877 176.870 0.028 0.000 1.085 131 L CA 1.161 56.016 54.840 0.025 0.000 0.755 131 L CB -0.795 41.268 42.059 0.007 0.000 0.904 131 L HN 0.413 nan 8.230 nan 0.000 0.435 132 A N 0.375 123.213 122.820 0.029 0.000 1.898 132 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 132 A C 2.255 179.874 177.584 0.059 0.000 1.181 132 A CA 1.276 53.332 52.037 0.032 0.000 0.620 132 A CB -0.647 18.368 19.000 0.024 0.000 0.819 132 A HN 0.328 nan 8.150 nan 0.000 0.442 133 L N -0.332 120.932 121.223 0.069 0.000 2.012 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 133 L C 2.840 179.773 176.870 0.104 0.000 1.073 133 L CA 1.584 56.472 54.840 0.080 0.000 0.748 133 L CB -0.517 41.580 42.059 0.063 0.000 0.891 133 L HN 0.318 nan 8.230 nan 0.000 0.431 134 S N -1.005 114.749 115.700 0.090 0.000 2.399 134 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 134 S C 1.990 176.684 174.600 0.156 0.000 1.022 134 S CA 1.751 60.031 58.200 0.133 0.000 0.983 134 S CB -0.291 62.960 63.200 0.085 0.000 0.803 134 S HN 0.454 nan 8.310 nan 0.000 0.480 135 T N 2.538 117.145 114.554 0.088 0.000 2.812 135 T HA 0.130 4.480 4.350 -0.000 0.000 0.264 135 T C 1.754 176.486 174.700 0.053 0.000 1.042 135 T CA 0.731 62.863 62.100 0.055 0.000 1.140 135 T CB -0.342 68.544 68.868 0.031 0.000 0.870 135 T HN 0.228 nan 8.240 nan 0.000 0.445 136 L N 0.109 121.377 121.223 0.074 0.000 2.131 136 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 136 L C 2.372 179.289 176.870 0.078 0.000 1.092 136 L CA 1.387 56.266 54.840 0.066 0.000 0.759 136 L CB -0.523 41.583 42.059 0.079 0.000 0.903 136 L HN 0.314 nan 8.230 nan 0.000 0.435 137 Y N 0.744 121.052 120.300 0.014 0.000 2.200 137 Y HA -0.182 4.371 4.550 0.005 0.000 0.290 137 Y C 2.623 178.528 175.900 0.009 0.000 1.137 137 Y CA 1.306 59.413 58.100 0.011 0.000 1.163 137 Y CB -0.253 38.212 38.460 0.009 0.000 0.988 137 Y HN -0.054 nan 8.280 nan 0.000 0.518 138 R N 0.050 120.397 120.500 -0.255 0.000 2.241 138 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 138 R C 1.637 177.809 176.300 -0.213 0.000 1.101 138 R CA 1.308 57.223 56.100 -0.309 0.000 0.995 138 R CB -0.253 29.982 30.300 -0.108 0.000 0.870 138 R HN 0.427 nan 8.270 nan 0.000 0.463 139 L N -1.305 119.837 121.223 -0.134 0.000 2.616 139 L HA 0.227 4.567 4.340 -0.000 0.000 0.229 139 L C 1.232 178.048 176.870 -0.089 0.000 1.110 139 L CA 0.292 55.085 54.840 -0.077 0.000 0.884 139 L CB 0.418 42.461 42.059 -0.026 0.000 1.115 139 L HN 0.321 nan 8.230 nan 0.000 0.481 140 G N 0.844 109.560 108.800 -0.139 0.000 2.168 140 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.263 140 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.263 140 G C 0.935 175.825 174.900 -0.017 0.000 0.977 140 G CA 0.718 45.763 45.100 -0.092 0.000 0.659 140 G HN 0.333 nan 8.290 nan 0.000 0.533 141 K N -0.694 119.705 120.400 -0.003 0.000 2.504 141 K HA 0.424 4.744 4.320 -0.000 0.000 0.195 141 K C 0.916 177.540 176.600 0.040 0.000 1.036 141 K CA 0.666 56.963 56.287 0.016 0.000 0.984 141 K CB 0.168 32.678 32.500 0.017 0.000 0.788 141 K HN 0.576 nan 8.250 nan 0.000 0.488 142 I N -0.503 120.109 120.570 0.071 0.000 2.913 142 I HA 0.061 4.231 4.170 -0.000 0.000 0.302 142 I C -0.375 175.851 176.117 0.182 0.000 1.246 142 I CA -0.994 60.369 61.300 0.104 0.000 1.010 142 I CB 2.314 40.379 38.000 0.108 0.000 1.259 142 I HN -0.069 nan 8.210 nan 0.000 0.434 143 S N 3.427 119.211 115.700 0.140 0.000 2.603 143 S HA 0.217 4.687 4.470 -0.000 0.000 0.268 143 S C 0.863 175.532 174.600 0.116 0.000 1.317 143 S CA -0.398 57.896 58.200 0.157 0.000 1.012 143 S CB 1.573 64.816 63.200 0.071 0.000 0.926 143 S HN 0.793 nan 8.310 nan 0.000 0.539 144 K N -0.289 120.098 120.400 -0.023 0.000 2.097 144 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 144 K C 1.884 178.343 176.600 -0.235 0.000 1.049 144 K CA 1.064 57.062 56.287 -0.483 0.000 0.933 144 K CB -0.375 31.755 32.500 -0.617 0.000 0.717 144 K HN 0.602 nan 8.250 nan 0.000 0.442 145 L N 0.982 122.141 121.223 -0.107 0.000 2.017 145 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 145 L C 2.155 178.999 176.870 -0.044 0.000 1.073 145 L CA 2.121 56.921 54.840 -0.067 0.000 0.745 145 L CB -0.847 41.192 42.059 -0.034 0.000 0.894 145 L HN 0.197 nan 8.230 nan 0.000 0.432 146 A N -0.337 122.472 122.820 -0.018 0.000 1.972 146 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 146 A C 1.606 179.193 177.584 0.005 0.000 1.169 146 A CA 1.139 53.179 52.037 0.004 0.000 0.635 146 A CB -1.121 17.896 19.000 0.028 0.000 0.810 146 A HN 0.561 nan 8.150 nan 0.000 0.446 147 A N 0.000 122.809 122.820 -0.018 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 147 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486