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 1xmp_1_G DATA FIRST_RESID -7 DATA SEQUENCE SSHHHHHHMK SLVGVIMGST SDWETMKYAC DILDELNIPY EKKVVSAHRT DATA SEQUENCE PDYMFEYAET ARERGLKVII AGAGGAAHLP GMVAAKTNLP VIGVPVQSKA DATA SEQUENCE LNGLDSLLSI VQMPGGVPVA TVAIGKAGST NAGLLAAQIL GSFHDDIHDA DATA SEQUENCE LELRREAIEK DVRE 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 -7 S HA 0.000 nan 4.470 nan 0.000 0.327 -7 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -7 S CA 0.000 58.218 58.200 0.029 0.000 1.107 -7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 -6 S N 2.140 117.813 115.700 -0.044 0.000 2.584 -6 S HA 0.485 4.957 4.470 0.003 0.000 0.270 -6 S C 0.297 174.797 174.600 -0.167 0.000 1.346 -6 S CA 0.528 58.586 58.200 -0.237 0.000 1.018 -6 S CB 0.037 63.094 63.200 -0.238 0.000 0.899 -6 S HN 0.929 nan 8.310 nan 0.000 0.542 -5 H N -2.182 116.692 119.070 -0.328 0.000 2.665 -5 H HA 0.410 4.968 4.556 0.003 0.000 0.248 -5 H C 0.331 175.431 175.328 -0.380 0.000 1.175 -5 H CA -0.531 55.295 56.048 -0.371 0.000 0.952 -5 H CB -1.384 28.216 29.762 -0.270 0.000 1.883 -5 H HN 0.787 nan 8.280 nan 0.000 0.623 -4 H N 0.138 119.140 119.070 -0.113 0.000 2.457 -4 H HA -0.158 4.400 4.556 0.003 0.000 0.297 -4 H C 1.270 176.578 175.328 -0.034 0.000 1.092 -4 H CA 1.872 57.901 56.048 -0.031 0.000 1.309 -4 H CB -0.127 29.628 29.762 -0.012 0.000 1.382 -4 H HN 0.884 nan 8.280 nan 0.000 0.535 -3 H N -1.741 117.291 119.070 -0.063 0.000 2.547 -3 H HA 0.089 4.647 4.556 0.003 0.000 0.266 -3 H C -0.130 175.001 175.328 -0.328 0.000 0.988 -3 H CA 0.193 56.108 56.048 -0.222 0.000 1.147 -3 H CB 0.147 29.735 29.762 -0.290 0.000 1.365 -3 H HN 0.330 nan 8.280 nan 0.000 0.589 -2 H N 1.052 119.897 119.070 -0.376 0.000 2.792 -2 H HA 0.136 4.694 4.556 0.003 0.000 0.298 -2 H C 0.264 175.475 175.328 -0.196 0.000 1.042 -2 H CA -0.772 55.082 56.048 -0.322 0.000 1.300 -2 H CB 0.605 30.028 29.762 -0.565 0.000 1.431 -2 H HN 0.408 nan 8.280 nan 0.000 0.496 -1 H N 1.921 121.080 119.070 0.148 0.000 2.352 -1 H HA -0.133 4.425 4.556 0.003 0.000 0.299 -1 H C 1.950 177.307 175.328 0.048 0.000 1.097 -1 H CA 1.623 57.733 56.048 0.102 0.000 1.311 -1 H CB 0.065 29.904 29.762 0.127 0.000 1.377 -1 H HN 0.731 nan 8.280 nan 0.000 0.504 0 H N -0.915 118.224 119.070 0.115 0.000 2.561 0 H HA -0.003 4.555 4.556 0.003 0.000 0.278 0 H C 1.255 176.538 175.328 -0.075 0.000 1.014 0 H CA 0.611 56.661 56.048 0.004 0.000 1.211 0 H CB -0.052 29.688 29.762 -0.037 0.000 1.365 0 H HN 0.191 nan 8.280 nan 0.000 0.594 1 M N 0.837 120.097 119.600 -0.567 0.000 2.441 1 M HA 0.179 4.661 4.480 0.003 0.000 0.244 1 M C 0.337 176.311 176.300 -0.544 0.000 1.122 1 M CA 0.052 54.981 55.300 -0.618 0.000 1.041 1 M CB 0.190 32.322 32.600 -0.781 0.000 1.438 1 M HN 0.061 nan 8.290 nan 0.000 0.484 2 K N 1.145 121.426 120.400 -0.199 0.000 2.270 2 K HA 0.224 4.546 4.320 0.003 0.000 0.276 2 K C 0.284 176.877 176.600 -0.012 0.000 1.023 2 K CA -0.130 56.160 56.287 0.005 0.000 0.955 2 K CB 0.753 33.326 32.500 0.121 0.000 0.975 2 K HN -0.036 nan 8.250 nan 0.000 0.471 3 S N 2.451 118.172 115.700 0.034 0.000 2.546 3 S HA -0.011 4.461 4.470 0.003 0.000 0.290 3 S C 1.094 175.725 174.600 0.052 0.000 1.290 3 S CA -0.115 58.108 58.200 0.039 0.000 1.069 3 S CB 0.207 63.447 63.200 0.067 0.000 0.846 3 S HN 0.461 nan 8.310 nan 0.000 0.495 4 L N 2.870 124.135 121.223 0.070 0.000 2.575 4 L HA 0.254 4.596 4.340 0.003 0.000 0.228 4 L C -0.361 176.559 176.870 0.084 0.000 1.075 4 L CA 0.172 55.053 54.840 0.068 0.000 0.867 4 L CB 0.393 42.495 42.059 0.071 0.000 1.097 4 L HN 0.378 nan 8.230 nan 0.000 0.485 5 V N -0.263 119.727 119.914 0.126 0.000 2.656 5 V HA 0.643 4.765 4.120 0.003 0.000 0.307 5 V C 0.043 176.251 176.094 0.191 0.000 1.051 5 V CA -0.706 61.675 62.300 0.136 0.000 0.893 5 V CB 1.615 33.511 31.823 0.122 0.000 0.999 5 V HN 0.099 nan 8.190 nan 0.000 0.426 6 G N 2.513 111.424 108.800 0.184 0.000 2.368 6 G HA2 0.591 4.553 3.960 0.003 0.000 0.320 6 G HA3 0.591 4.553 3.960 0.003 0.000 0.320 6 G C -1.008 174.009 174.900 0.195 0.000 1.158 6 G CA -0.429 44.825 45.100 0.256 0.000 0.912 6 G HN 0.564 nan 8.290 nan 0.000 0.456 7 V N 4.629 124.654 119.914 0.185 0.000 2.334 7 V HA 0.503 4.624 4.120 0.003 0.000 0.281 7 V C 0.308 176.445 176.094 0.073 0.000 1.016 7 V CA -0.562 61.818 62.300 0.132 0.000 0.832 7 V CB 0.403 32.328 31.823 0.170 0.000 0.999 7 V HN 0.747 nan 8.190 nan 0.000 0.439 8 I N 3.266 123.841 120.570 0.008 0.000 2.892 8 I HA 0.918 5.090 4.170 0.003 0.000 0.306 8 I C -0.600 175.504 176.117 -0.021 0.000 1.078 8 I CA -0.958 60.290 61.300 -0.087 0.000 1.032 8 I CB 2.510 40.336 38.000 -0.290 0.000 1.229 8 I HN 0.678 nan 8.210 nan 0.000 0.435 9 M N 1.823 121.405 119.600 -0.029 0.000 2.534 9 M HA 0.477 4.959 4.480 0.003 0.000 0.280 9 M C -0.253 176.047 176.300 -0.000 0.000 1.217 9 M CA -0.533 54.776 55.300 0.016 0.000 0.893 9 M CB 1.752 34.404 32.600 0.086 0.000 1.730 9 M HN 0.717 nan 8.290 nan 0.000 0.483 10 G N 1.086 109.891 108.800 0.008 0.000 2.464 10 G HA2 0.152 4.113 3.960 0.003 0.000 0.217 10 G HA3 0.152 4.113 3.960 0.003 0.000 0.217 10 G C 0.359 175.274 174.900 0.026 0.000 1.138 10 G CA 0.964 46.067 45.100 0.005 0.000 0.793 10 G HN 1.052 nan 8.290 nan 0.000 0.539 11 S N -1.791 113.933 115.700 0.041 0.000 2.564 11 S HA 0.416 4.888 4.470 0.003 0.000 0.274 11 S C 0.998 175.639 174.600 0.068 0.000 1.124 11 S CA 0.540 58.769 58.200 0.047 0.000 0.869 11 S CB 1.367 64.595 63.200 0.046 0.000 1.105 11 S HN 0.307 nan 8.310 nan 0.000 0.472 12 T N -0.254 114.335 114.554 0.059 0.000 2.849 12 T HA -0.151 4.201 4.350 0.003 0.000 0.270 12 T C 2.022 176.809 174.700 0.145 0.000 1.066 12 T CA 1.916 64.067 62.100 0.085 0.000 1.130 12 T CB -1.182 67.713 68.868 0.045 0.000 0.864 12 T HN 1.152 nan 8.240 nan 0.000 0.481 13 S N 1.835 117.598 115.700 0.106 0.000 2.419 13 S HA -0.161 4.311 4.470 0.003 0.000 0.233 13 S C 1.596 176.269 174.600 0.121 0.000 1.016 13 S CA 1.154 59.416 58.200 0.104 0.000 0.974 13 S CB -0.620 62.620 63.200 0.068 0.000 0.786 13 S HN 0.486 nan 8.310 nan 0.000 0.492 14 D N 0.447 120.924 120.400 0.129 0.000 2.310 14 D HA -0.063 4.579 4.640 0.003 0.000 0.212 14 D C 1.337 177.758 176.300 0.202 0.000 0.965 14 D CA 0.506 54.585 54.000 0.132 0.000 0.879 14 D CB -0.508 40.360 40.800 0.114 0.000 0.921 14 D HN 0.669 nan 8.370 nan 0.000 0.510 15 W N 1.970 123.285 121.300 0.026 0.000 2.350 15 W HA -0.214 4.448 4.660 0.004 0.000 0.289 15 W C 1.202 177.741 176.519 0.033 0.000 1.215 15 W CA 0.761 58.121 57.345 0.025 0.000 1.236 15 W CB 0.407 29.877 29.460 0.017 0.000 1.130 15 W HN -0.079 nan 8.180 nan 0.000 0.541 16 E N -0.278 119.907 120.200 -0.025 0.000 2.110 16 E HA -0.169 4.183 4.350 0.003 0.000 0.193 16 E C 1.970 178.534 176.600 -0.060 0.000 0.988 16 E CA 2.018 58.342 56.400 -0.126 0.000 0.804 16 E CB -1.201 28.497 29.700 -0.004 0.000 0.745 16 E HN 0.208 nan 8.360 nan 0.000 0.458 17 T N 1.094 115.655 114.554 0.012 0.000 2.894 17 T HA 0.014 4.366 4.350 0.003 0.000 0.258 17 T C 1.647 176.388 174.700 0.069 0.000 1.043 17 T CA 0.830 62.975 62.100 0.074 0.000 1.141 17 T CB 0.009 68.900 68.868 0.039 0.000 0.873 17 T HN 0.031 nan 8.240 nan 0.000 0.449 18 M N 1.169 120.764 119.600 -0.008 0.000 2.492 18 M HA 0.164 4.646 4.480 0.003 0.000 0.262 18 M C 2.023 178.200 176.300 -0.204 0.000 1.090 18 M CA 0.803 56.112 55.300 0.016 0.000 1.110 18 M CB -0.920 31.803 32.600 0.205 0.000 1.407 18 M HN 0.178 nan 8.290 nan 0.000 0.470 19 K N -0.022 119.929 120.400 -0.749 0.000 2.152 19 K HA -0.194 4.128 4.320 0.003 0.000 0.206 19 K C 1.724 178.008 176.600 -0.527 0.000 1.048 19 K CA 1.464 57.099 56.287 -1.086 0.000 0.933 19 K CB -0.075 31.548 32.500 -1.461 0.000 0.721 19 K HN 0.225 nan 8.250 nan 0.000 0.447 20 Y N 0.322 120.441 120.300 -0.301 0.000 2.181 20 Y HA -0.224 4.328 4.550 0.003 0.000 0.288 20 Y C 2.404 178.214 175.900 -0.151 0.000 1.146 20 Y CA 1.270 59.258 58.100 -0.187 0.000 1.164 20 Y CB -0.442 37.930 38.460 -0.146 0.000 0.982 20 Y HN 0.175 nan 8.280 nan 0.000 0.515 21 A N -0.702 122.121 122.820 0.005 0.000 1.883 21 A HA -0.239 4.083 4.320 0.003 0.000 0.217 21 A C 2.280 179.767 177.584 -0.162 0.000 1.186 21 A CA 1.945 53.949 52.037 -0.055 0.000 0.624 21 A CB -1.464 17.514 19.000 -0.038 0.000 0.822 21 A HN 0.594 nan 8.150 nan 0.000 0.444 22 C N -0.501 118.676 119.300 -0.205 0.000 2.435 22 C HA -0.049 4.413 4.460 0.003 0.000 0.279 22 C C 2.279 177.131 174.990 -0.231 0.000 1.321 22 C CA 0.810 59.601 59.018 -0.378 0.000 1.752 22 C CB -1.174 26.533 27.740 -0.055 0.000 1.959 22 C HN 0.588 nan 8.230 nan 0.000 0.500 23 D N 1.210 121.524 120.400 -0.144 0.000 2.117 23 D HA -0.075 4.567 4.640 0.003 0.000 0.197 23 D C 2.068 178.333 176.300 -0.058 0.000 0.987 23 D CA 1.020 54.968 54.000 -0.087 0.000 0.829 23 D CB -0.315 40.413 40.800 -0.120 0.000 0.961 23 D HN 0.289 nan 8.370 nan 0.000 0.460 24 I N 0.846 121.376 120.570 -0.066 0.000 2.226 24 I HA -0.206 3.966 4.170 0.003 0.000 0.245 24 I C 2.509 178.592 176.117 -0.056 0.000 1.100 24 I CA 0.807 62.079 61.300 -0.047 0.000 1.374 24 I CB -0.930 37.045 38.000 -0.041 0.000 1.057 24 I HN 0.072 nan 8.210 nan 0.000 0.413 25 L N 0.121 121.270 121.223 -0.123 0.000 2.046 25 L HA -0.223 4.119 4.340 0.003 0.000 0.208 25 L C 2.294 179.182 176.870 0.030 0.000 1.077 25 L CA 1.229 56.011 54.840 -0.096 0.000 0.747 25 L CB -0.719 41.155 42.059 -0.308 0.000 0.896 25 L HN 0.210 nan 8.230 nan 0.000 0.432 26 D N 0.120 120.554 120.400 0.057 0.000 2.092 26 D HA -0.256 4.386 4.640 0.003 0.000 0.193 26 D C 2.001 178.337 176.300 0.060 0.000 0.994 26 D CA 1.451 55.524 54.000 0.123 0.000 0.828 26 D CB -0.122 40.746 40.800 0.113 0.000 0.963 26 D HN 0.370 nan 8.370 nan 0.000 0.450 27 E N 0.159 120.375 120.200 0.028 0.000 2.097 27 E HA -0.155 4.197 4.350 0.003 0.000 0.196 27 E C 1.823 178.434 176.600 0.018 0.000 1.000 27 E CA 0.708 57.119 56.400 0.017 0.000 0.804 27 E CB -0.056 29.647 29.700 0.005 0.000 0.740 27 E HN 0.245 nan 8.360 nan 0.000 0.454 28 L N 0.728 121.962 121.223 0.018 0.000 2.612 28 L HA 0.081 4.423 4.340 0.003 0.000 0.230 28 L C 0.118 177.005 176.870 0.028 0.000 1.140 28 L CA -0.165 54.687 54.840 0.019 0.000 0.896 28 L CB -0.132 41.935 42.059 0.014 0.000 1.065 28 L HN 0.127 nan 8.230 nan 0.000 0.447 29 N N 0.856 119.580 118.700 0.040 0.000 2.735 29 N HA -0.193 4.549 4.740 0.003 0.000 0.248 29 N C -0.224 175.314 175.510 0.047 0.000 1.083 29 N CA 0.862 53.937 53.050 0.042 0.000 0.703 29 N CB -1.364 37.137 38.487 0.022 0.000 1.005 29 N HN 0.348 nan 8.380 nan 0.000 0.550 30 I N 1.766 122.382 120.570 0.076 0.000 2.315 30 I HA 0.221 4.393 4.170 0.003 0.000 0.291 30 I C -1.731 174.478 176.117 0.153 0.000 1.006 30 I CA -1.706 59.645 61.300 0.085 0.000 1.265 30 I CB 1.216 39.261 38.000 0.076 0.000 1.387 30 I HN -0.176 nan 8.210 nan 0.000 0.475 31 P HA 0.152 nan 4.420 nan 0.000 0.275 31 P C -1.484 175.903 177.300 0.145 0.000 1.227 31 P CA 0.194 63.311 63.100 0.028 0.000 0.781 31 P CB 0.586 32.225 31.700 -0.100 0.000 0.906 32 Y N -1.127 119.171 120.300 -0.004 0.000 2.670 32 Y HA 0.636 5.188 4.550 0.003 0.000 0.334 32 Y C -1.114 174.816 175.900 0.050 0.000 1.185 32 Y CA -1.309 56.812 58.100 0.035 0.000 1.053 32 Y CB 1.208 39.699 38.460 0.050 0.000 1.298 32 Y HN 0.504 nan 8.280 nan 0.000 0.459 33 E N 1.405 121.700 120.200 0.159 0.000 2.277 33 E HA 0.636 4.988 4.350 0.003 0.000 0.266 33 E C -1.867 174.881 176.600 0.246 0.000 0.901 33 E CA -1.416 55.038 56.400 0.090 0.000 0.782 33 E CB 3.010 32.776 29.700 0.110 0.000 1.228 33 E HN 0.694 nan 8.360 nan 0.000 0.424 34 K N 1.632 122.112 120.400 0.134 0.000 2.443 34 K HA 0.591 4.913 4.320 0.003 0.000 0.252 34 K C -1.183 175.394 176.600 -0.037 0.000 0.933 34 K CA -1.016 55.329 56.287 0.096 0.000 0.792 34 K CB 2.093 34.659 32.500 0.111 0.000 1.185 34 K HN 0.445 nan 8.250 nan 0.000 0.425 35 K N 1.675 122.037 120.400 -0.064 0.000 2.527 35 K HA 0.273 4.595 4.320 0.003 0.000 0.260 35 K C -1.172 175.367 176.600 -0.102 0.000 0.937 35 K CA -1.020 55.212 56.287 -0.091 0.000 0.826 35 K CB 2.798 35.239 32.500 -0.099 0.000 1.359 35 K HN 0.332 nan 8.250 nan 0.000 0.434 36 V N 2.992 122.871 119.914 -0.058 0.000 2.427 36 V HA 0.199 4.321 4.120 0.003 0.000 0.268 36 V C -0.488 175.616 176.094 0.017 0.000 1.046 36 V CA -0.311 61.976 62.300 -0.022 0.000 0.970 36 V CB 0.894 32.715 31.823 -0.003 0.000 1.001 36 V HN 0.408 nan 8.190 nan 0.000 0.476 37 V N 4.439 124.315 119.914 -0.064 0.000 2.524 37 V HA 0.408 4.529 4.120 0.003 0.000 0.297 37 V C -0.113 175.950 176.094 -0.050 0.000 1.035 37 V CA -0.321 61.917 62.300 -0.103 0.000 0.867 37 V CB 2.027 33.599 31.823 -0.419 0.000 1.004 37 V HN 0.807 nan 8.190 nan 0.000 0.426 38 S N 3.377 119.090 115.700 0.023 0.000 2.437 38 S HA 0.656 5.128 4.470 0.003 0.000 0.305 38 S C 1.189 175.770 174.600 -0.031 0.000 1.109 38 S CA 0.185 58.383 58.200 -0.004 0.000 1.099 38 S CB 1.792 65.013 63.200 0.034 0.000 1.004 38 S HN 1.010 nan 8.310 nan 0.000 0.475 39 A N 4.191 126.931 122.820 -0.134 0.000 1.972 39 A HA -0.065 4.257 4.320 0.003 0.000 0.219 39 A C 1.647 179.137 177.584 -0.157 0.000 1.169 39 A CA 1.456 53.374 52.037 -0.198 0.000 0.635 39 A CB -0.661 18.114 19.000 -0.375 0.000 0.810 39 A HN 0.949 nan 8.150 nan 0.000 0.446 40 H N -1.509 117.571 119.070 0.016 0.000 2.557 40 H HA 0.204 4.761 4.556 0.002 0.000 0.281 40 H C 1.944 177.271 175.328 -0.001 0.000 0.990 40 H CA 0.877 56.923 56.048 -0.002 0.000 1.278 40 H CB 0.105 29.848 29.762 -0.032 0.000 1.451 40 H HN 0.489 nan 8.280 nan 0.000 0.516 41 R N 0.493 121.061 120.500 0.114 0.000 2.237 41 R HA 0.057 4.399 4.340 0.003 0.000 0.195 41 R C 0.402 176.737 176.300 0.058 0.000 0.956 41 R CA 1.112 57.254 56.100 0.071 0.000 1.029 41 R CB 0.617 30.952 30.300 0.057 0.000 0.972 41 R HN 0.158 nan 8.270 nan 0.000 0.493 42 T N -1.894 112.705 114.554 0.075 0.000 3.732 42 T HA 0.243 4.595 4.350 0.003 0.000 0.234 42 T C -2.181 172.580 174.700 0.102 0.000 1.146 42 T CA -1.444 60.723 62.100 0.112 0.000 1.454 42 T CB 1.190 70.191 68.868 0.223 0.000 0.910 42 T HN -0.147 nan 8.240 nan 0.000 0.640 43 P HA -0.073 nan 4.420 nan 0.000 0.216 43 P C 0.848 178.086 177.300 -0.104 0.000 1.153 43 P CA 1.128 64.190 63.100 -0.064 0.000 0.848 43 P CB 0.296 31.927 31.700 -0.116 0.000 0.787 44 D N -1.128 119.247 120.400 -0.042 0.000 2.117 44 D HA -0.178 4.464 4.640 0.003 0.000 0.198 44 D C 2.026 178.434 176.300 0.180 0.000 0.982 44 D CA 1.012 55.021 54.000 0.015 0.000 0.828 44 D CB -1.051 39.766 40.800 0.028 0.000 0.967 44 D HN 0.126 nan 8.370 nan 0.000 0.464 45 Y N 1.452 121.781 120.300 0.048 0.000 2.165 45 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 45 Y C 2.302 178.291 175.900 0.147 0.000 1.155 45 Y CA 1.249 59.400 58.100 0.086 0.000 1.164 45 Y CB -0.546 37.943 38.460 0.047 0.000 0.978 45 Y HN -0.090 nan 8.280 nan 0.000 0.513 46 M N -1.618 118.044 119.600 0.102 0.000 2.117 46 M HA -0.226 4.256 4.480 0.003 0.000 0.262 46 M C 1.697 178.156 176.300 0.265 0.000 1.065 46 M CA 1.932 57.277 55.300 0.075 0.000 1.114 46 M CB -0.471 32.193 32.600 0.106 0.000 1.361 46 M HN 0.191 nan 8.290 nan 0.000 0.408 47 F N 1.468 121.441 119.950 0.039 0.000 2.134 47 F HA -0.148 4.381 4.527 0.003 0.000 0.299 47 F C 2.272 178.097 175.800 0.042 0.000 1.097 47 F CA 1.639 59.663 58.000 0.041 0.000 1.264 47 F CB -0.975 38.050 39.000 0.043 0.000 1.001 47 F HN 0.294 nan 8.300 nan 0.000 0.479 48 E N -1.249 119.103 120.200 0.254 0.000 2.058 48 E HA -0.304 4.047 4.350 0.003 0.000 0.194 48 E C 2.101 178.751 176.600 0.082 0.000 0.997 48 E CA 1.773 58.267 56.400 0.156 0.000 0.801 48 E CB -0.598 29.220 29.700 0.197 0.000 0.746 48 E HN 0.469 nan 8.360 nan 0.000 0.450 49 Y N 1.119 121.383 120.300 -0.060 0.000 2.145 49 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 49 Y C 2.277 178.135 175.900 -0.070 0.000 1.145 49 Y CA 1.653 59.681 58.100 -0.120 0.000 1.148 49 Y CB -0.375 37.918 38.460 -0.279 0.000 0.981 49 Y HN 0.013 nan 8.280 nan 0.000 0.507 50 A N 0.151 123.029 122.820 0.098 0.000 1.877 50 A HA -0.229 4.093 4.320 0.003 0.000 0.216 50 A C 2.077 179.606 177.584 -0.092 0.000 1.186 50 A CA 1.981 54.020 52.037 0.002 0.000 0.620 50 A CB -0.840 18.158 19.000 -0.003 0.000 0.822 50 A HN 0.633 nan 8.150 nan 0.000 0.443 51 E N -0.843 119.311 120.200 -0.078 0.000 2.085 51 E HA -0.166 4.186 4.350 0.003 0.000 0.194 51 E C 2.075 178.621 176.600 -0.089 0.000 0.994 51 E CA 1.821 58.172 56.400 -0.081 0.000 0.801 51 E CB -0.216 29.460 29.700 -0.039 0.000 0.743 51 E HN 0.843 nan 8.360 nan 0.000 0.453 52 T N -2.207 112.279 114.554 -0.113 0.000 3.081 52 T HA 0.310 4.662 4.350 0.003 0.000 0.250 52 T C 1.827 176.421 174.700 -0.178 0.000 1.100 52 T CA 0.382 62.408 62.100 -0.123 0.000 1.038 52 T CB 0.354 69.161 68.868 -0.103 0.000 0.962 52 T HN 0.130 nan 8.240 nan 0.000 0.516 53 A N 2.652 125.326 122.820 -0.243 0.000 1.873 53 A HA -0.145 4.177 4.320 0.003 0.000 0.218 53 A C 2.489 179.985 177.584 -0.146 0.000 1.193 53 A CA 1.927 53.805 52.037 -0.265 0.000 0.629 53 A CB -0.839 18.016 19.000 -0.243 0.000 0.826 53 A HN 0.537 nan 8.150 nan 0.000 0.447 54 R N -0.778 119.657 120.500 -0.108 0.000 2.081 54 R HA -0.171 4.171 4.340 0.003 0.000 0.235 54 R C 2.031 178.290 176.300 -0.068 0.000 1.131 54 R CA 1.842 57.896 56.100 -0.077 0.000 0.960 54 R CB -0.233 30.027 30.300 -0.067 0.000 0.856 54 R HN 0.471 nan 8.270 nan 0.000 0.436 55 E N 0.187 120.346 120.200 -0.068 0.000 2.347 55 E HA -0.055 4.297 4.350 0.003 0.000 0.196 55 E C 1.399 177.971 176.600 -0.046 0.000 1.008 55 E CA 0.822 57.190 56.400 -0.052 0.000 0.852 55 E CB 0.174 29.847 29.700 -0.045 0.000 0.783 55 E HN 0.261 nan 8.360 nan 0.000 0.505 56 R N -1.262 119.201 120.500 -0.061 0.000 2.323 56 R HA 0.116 4.457 4.340 0.003 0.000 0.198 56 R C 1.059 177.343 176.300 -0.026 0.000 0.988 56 R CA 0.629 56.702 56.100 -0.045 0.000 1.041 56 R CB 0.233 30.488 30.300 -0.075 0.000 0.926 56 R HN 0.256 nan 8.270 nan 0.000 0.476 57 G N 0.802 109.581 108.800 -0.035 0.000 2.175 57 G HA2 -0.254 3.708 3.960 0.003 0.000 0.244 57 G HA3 -0.254 3.708 3.960 0.003 0.000 0.244 57 G C 0.145 175.034 174.900 -0.017 0.000 0.982 57 G CA -0.397 44.689 45.100 -0.023 0.000 0.641 57 G HN 0.156 nan 8.290 nan 0.000 0.527 58 L N 0.189 121.396 121.223 -0.028 0.000 2.456 58 L HA 0.320 4.662 4.340 0.003 0.000 0.272 58 L C 1.612 178.472 176.870 -0.016 0.000 1.189 58 L CA -0.222 54.611 54.840 -0.012 0.000 0.846 58 L CB 0.677 42.720 42.059 -0.027 0.000 1.111 58 L HN -0.065 nan 8.230 nan 0.000 0.475 59 K N 1.829 122.232 120.400 0.005 0.000 2.335 59 K HA 0.287 4.608 4.320 0.003 0.000 0.195 59 K C -0.325 176.280 176.600 0.008 0.000 1.058 59 K CA 0.460 56.746 56.287 -0.002 0.000 0.988 59 K CB 0.976 33.484 32.500 0.014 0.000 0.880 59 K HN 0.379 nan 8.250 nan 0.000 0.513 60 V N 1.629 121.559 119.914 0.027 0.000 2.932 60 V HA 0.414 4.536 4.120 0.003 0.000 0.307 60 V C -0.877 175.251 176.094 0.056 0.000 1.147 60 V CA -0.861 61.460 62.300 0.035 0.000 0.951 60 V CB 2.730 34.576 31.823 0.038 0.000 1.031 60 V HN -0.049 nan 8.190 nan 0.000 0.426 61 I N 4.400 125.006 120.570 0.060 0.000 2.406 61 I HA 0.525 4.696 4.170 0.003 0.000 0.290 61 I C -0.770 175.388 176.117 0.067 0.000 0.999 61 I CA -0.467 60.888 61.300 0.092 0.000 1.124 61 I CB 1.935 40.006 38.000 0.118 0.000 1.289 61 I HN 0.429 nan 8.210 nan 0.000 0.441 62 I N 5.858 126.469 120.570 0.069 0.000 2.330 62 I HA 0.540 4.712 4.170 0.003 0.000 0.289 62 I C 0.066 176.211 176.117 0.047 0.000 1.001 62 I CA -0.284 61.045 61.300 0.048 0.000 1.193 62 I CB 1.480 39.503 38.000 0.039 0.000 1.345 62 I HN 0.590 nan 8.210 nan 0.000 0.461 63 A N 4.985 127.826 122.820 0.034 0.000 2.330 63 A HA 0.818 5.140 4.320 0.003 0.000 0.313 63 A C -0.108 177.492 177.584 0.026 0.000 1.124 63 A CA -0.521 51.530 52.037 0.023 0.000 0.774 63 A CB 1.291 20.300 19.000 0.016 0.000 1.198 63 A HN 0.776 nan 8.150 nan 0.000 0.465 64 G N 0.486 109.304 108.800 0.031 0.000 2.379 64 G HA2 0.795 4.757 3.960 0.003 0.000 0.327 64 G HA3 0.795 4.757 3.960 0.003 0.000 0.327 64 G C -0.419 174.498 174.900 0.030 0.000 1.145 64 G CA 0.082 45.203 45.100 0.036 0.000 0.905 64 G HN 1.788 nan 8.290 nan 0.000 0.466 65 A N 0.546 123.383 122.820 0.029 0.000 2.604 65 A HA 0.938 5.260 4.320 0.003 0.000 0.295 65 A C -0.205 177.397 177.584 0.030 0.000 1.067 65 A CA -0.065 51.987 52.037 0.026 0.000 0.683 65 A CB 1.542 20.553 19.000 0.018 0.000 1.281 65 A HN 1.757 nan 8.150 nan 0.000 0.407 66 G N -0.858 107.959 108.800 0.029 0.000 2.569 66 G HA2 0.816 4.778 3.960 0.003 0.000 0.300 66 G HA3 0.816 4.778 3.960 0.003 0.000 0.300 66 G C 0.583 175.499 174.900 0.026 0.000 1.269 66 G CA 0.268 45.385 45.100 0.028 0.000 0.959 66 G HN 2.452 nan 8.290 nan 0.000 0.478 67 G N 0.043 108.857 108.800 0.024 0.000 2.536 67 G HA2 0.223 4.184 3.960 0.003 0.000 0.280 67 G HA3 0.223 4.184 3.960 0.003 0.000 0.280 67 G C 0.873 175.789 174.900 0.027 0.000 1.152 67 G CA 0.555 45.666 45.100 0.018 0.000 0.970 67 G HN 2.173 nan 8.290 nan 0.000 0.549 68 A N 0.799 123.619 122.820 0.001 0.000 2.785 68 A HA 0.684 5.006 4.320 0.003 0.000 0.294 68 A C 0.796 178.360 177.584 -0.032 0.000 1.597 68 A CA 1.459 53.488 52.037 -0.013 0.000 1.283 68 A CB -0.791 18.129 19.000 -0.133 0.000 1.088 68 A HN 2.336 nan 8.150 nan 0.000 0.568 69 A N 2.585 125.478 122.820 0.122 0.000 2.621 69 A HA 0.473 4.795 4.320 0.003 0.000 0.329 69 A C 0.486 178.219 177.584 0.249 0.000 1.458 69 A CA -0.395 51.710 52.037 0.114 0.000 1.052 69 A CB -0.502 18.546 19.000 0.081 0.000 1.142 69 A HN 0.928 nan 8.150 nan 0.000 0.523 70 H N 1.873 120.949 119.070 0.011 0.000 2.648 70 H HA 0.012 4.570 4.556 0.002 0.000 0.265 70 H C 1.708 177.005 175.328 -0.052 0.000 0.961 70 H CA 0.155 56.197 56.048 -0.011 0.000 1.185 70 H CB 0.502 30.262 29.762 -0.004 0.000 1.449 70 H HN 0.639 nan 8.280 nan 0.000 0.523 71 L N 2.509 123.751 121.223 0.033 0.000 1.989 71 L HA -0.062 4.279 4.340 0.003 0.000 0.211 71 L C -0.969 175.918 176.870 0.027 0.000 1.071 71 L CA 1.769 56.607 54.840 -0.002 0.000 0.749 71 L CB -0.852 41.185 42.059 -0.037 0.000 0.890 71 L HN 0.067 nan 8.230 nan 0.000 0.431 72 P HA -0.093 nan 4.420 nan 0.000 0.215 72 P C 1.626 178.943 177.300 0.028 0.000 1.153 72 P CA 1.854 64.972 63.100 0.029 0.000 0.853 72 P CB -0.429 31.289 31.700 0.029 0.000 0.788 73 G N -0.774 108.045 108.800 0.032 0.000 2.408 73 G HA2 -0.212 3.750 3.960 0.003 0.000 0.217 73 G HA3 -0.212 3.750 3.960 0.003 0.000 0.217 73 G C 1.415 176.326 174.900 0.018 0.000 1.150 73 G CA 0.795 45.904 45.100 0.016 0.000 0.776 73 G HN 0.093 nan 8.290 nan 0.000 0.542 74 M N 0.468 120.096 119.600 0.048 0.000 2.254 74 M HA 0.054 4.536 4.480 0.003 0.000 0.265 74 M C 2.722 179.045 176.300 0.040 0.000 1.066 74 M CA 0.551 55.903 55.300 0.086 0.000 1.123 74 M CB -0.890 31.819 32.600 0.183 0.000 1.388 74 M HN 0.107 nan 8.290 nan 0.000 0.425 75 V N 0.674 120.611 119.914 0.038 0.000 2.295 75 V HA -0.218 3.904 4.120 0.003 0.000 0.246 75 V C 2.700 178.780 176.094 -0.025 0.000 1.049 75 V CA 1.828 64.137 62.300 0.015 0.000 1.024 75 V CB -1.333 30.519 31.823 0.049 0.000 0.648 75 V HN 0.477 nan 8.190 nan 0.000 0.447 76 A N -0.008 122.805 122.820 -0.013 0.000 1.978 76 A HA -0.135 4.187 4.320 0.003 0.000 0.220 76 A C 2.333 179.887 177.584 -0.049 0.000 1.170 76 A CA 1.986 54.009 52.037 -0.024 0.000 0.636 76 A CB -0.661 18.333 19.000 -0.010 0.000 0.810 76 A HN 0.603 nan 8.150 nan 0.000 0.448 77 A N -1.410 121.372 122.820 -0.063 0.000 2.121 77 A HA -0.016 4.306 4.320 0.003 0.000 0.218 77 A C 1.870 179.358 177.584 -0.159 0.000 1.154 77 A CA 1.414 53.396 52.037 -0.091 0.000 0.679 77 A CB -0.080 18.876 19.000 -0.072 0.000 0.795 77 A HN 0.278 nan 8.150 nan 0.000 0.458 78 K N -1.044 119.236 120.400 -0.200 0.000 2.374 78 K HA 0.146 4.468 4.320 0.003 0.000 0.202 78 K C -0.070 176.432 176.600 -0.163 0.000 1.040 78 K CA 0.420 56.543 56.287 -0.272 0.000 1.085 78 K CB 0.623 32.856 32.500 -0.445 0.000 0.873 78 K HN 0.347 nan 8.250 nan 0.000 0.539 79 T N -0.839 113.651 114.554 -0.107 0.000 2.894 79 T HA 0.328 4.680 4.350 0.003 0.000 0.309 79 T C -0.571 174.095 174.700 -0.057 0.000 1.208 79 T CA -0.530 61.524 62.100 -0.077 0.000 1.016 79 T CB 1.222 70.052 68.868 -0.064 0.000 1.192 79 T HN -0.011 nan 8.240 nan 0.000 0.491 80 N N 1.646 120.317 118.700 -0.049 0.000 2.230 80 N HA 0.349 5.090 4.740 0.003 0.000 0.202 80 N C 0.114 175.605 175.510 -0.031 0.000 1.119 80 N CA -0.164 52.864 53.050 -0.038 0.000 0.851 80 N CB 0.110 38.576 38.487 -0.036 0.000 0.990 80 N HN 0.464 nan 8.380 nan 0.000 0.497 81 L N 2.011 123.214 121.223 -0.032 0.000 2.483 81 L HA 0.167 4.509 4.340 0.003 0.000 0.276 81 L C -1.793 175.070 176.870 -0.013 0.000 1.213 81 L CA -1.519 53.306 54.840 -0.024 0.000 0.843 81 L CB -0.102 41.943 42.059 -0.023 0.000 1.107 81 L HN -0.036 nan 8.230 nan 0.000 0.487 82 P HA 0.070 nan 4.420 nan 0.000 0.268 82 P C -0.860 176.446 177.300 0.010 0.000 1.204 82 P CA -0.042 63.059 63.100 0.002 0.000 0.768 82 P CB 0.895 32.598 31.700 0.005 0.000 0.842 83 V N 5.464 125.384 119.914 0.010 0.000 2.448 83 V HA 0.357 4.478 4.120 0.003 0.000 0.295 83 V C 0.469 176.574 176.094 0.017 0.000 1.025 83 V CA -0.592 61.719 62.300 0.018 0.000 0.859 83 V CB 1.526 33.359 31.823 0.017 0.000 0.988 83 V HN 0.382 nan 8.190 nan 0.000 0.431 84 I N 3.899 124.482 120.570 0.021 0.000 2.336 84 I HA 0.602 4.774 4.170 0.003 0.000 0.292 84 I C 0.813 176.942 176.117 0.019 0.000 0.991 84 I CA -0.132 61.178 61.300 0.017 0.000 1.227 84 I CB 1.658 39.667 38.000 0.015 0.000 1.366 84 I HN 0.708 nan 8.210 nan 0.000 0.466 85 G N 5.754 114.564 108.800 0.016 0.000 2.370 85 G HA2 0.550 4.512 3.960 0.003 0.000 0.317 85 G HA3 0.550 4.512 3.960 0.003 0.000 0.317 85 G C -0.809 174.100 174.900 0.015 0.000 1.162 85 G CA -0.326 44.785 45.100 0.018 0.000 0.922 85 G HN 0.348 nan 8.290 nan 0.000 0.454 86 V N 5.050 124.974 119.914 0.017 0.000 2.333 86 V HA 0.280 4.402 4.120 0.003 0.000 0.274 86 V C -2.055 174.047 176.094 0.014 0.000 1.028 86 V CA -1.692 60.615 62.300 0.011 0.000 0.851 86 V CB 1.743 33.575 31.823 0.014 0.000 1.000 86 V HN 0.582 nan 8.190 nan 0.000 0.456 87 P HA 0.180 nan 4.420 nan 0.000 0.276 87 P C -0.287 177.017 177.300 0.007 0.000 1.264 87 P CA 0.012 63.119 63.100 0.012 0.000 0.769 87 P CB 0.716 32.422 31.700 0.009 0.000 0.840 88 V N 4.468 124.391 119.914 0.014 0.000 2.649 88 V HA 0.078 4.200 4.120 0.003 0.000 0.292 88 V C 0.955 177.054 176.094 0.008 0.000 1.055 88 V CA -0.259 62.048 62.300 0.012 0.000 1.023 88 V CB 0.806 32.644 31.823 0.025 0.000 0.992 88 V HN 0.522 nan 8.190 nan 0.000 0.480 89 Q N 3.199 122.999 119.800 -0.000 0.000 2.300 89 Q HA 0.170 4.512 4.340 0.003 0.000 0.262 89 Q C 0.345 176.348 176.000 0.005 0.000 1.109 89 Q CA -0.346 55.456 55.803 -0.002 0.000 0.905 89 Q CB 0.527 29.258 28.738 -0.012 0.000 1.280 89 Q HN 0.966 nan 8.270 nan 0.000 0.426 90 S N 2.909 118.614 115.700 0.007 0.000 2.614 90 S HA 0.123 4.595 4.470 0.003 0.000 0.265 90 S C 0.779 175.383 174.600 0.006 0.000 1.303 90 S CA -0.671 57.534 58.200 0.009 0.000 1.000 90 S CB 1.762 64.968 63.200 0.011 0.000 0.935 90 S HN 0.810 nan 8.310 nan 0.000 0.551 91 K N 0.859 121.263 120.400 0.007 0.000 1.984 91 K HA -0.079 4.243 4.320 0.003 0.000 0.209 91 K C 2.195 178.798 176.600 0.004 0.000 1.046 91 K CA 1.292 57.582 56.287 0.005 0.000 0.934 91 K CB -0.842 31.662 32.500 0.006 0.000 0.717 91 K HN 0.763 nan 8.250 nan 0.000 0.438 92 A N 0.518 123.340 122.820 0.004 0.000 1.854 92 A HA -0.031 4.291 4.320 0.003 0.000 0.214 92 A C 1.662 179.248 177.584 0.003 0.000 1.192 92 A CA 1.012 53.051 52.037 0.003 0.000 0.611 92 A CB -0.192 18.810 19.000 0.003 0.000 0.832 92 A HN 0.312 nan 8.150 nan 0.000 0.442 93 L N -0.010 121.215 121.223 0.004 0.000 2.667 93 L HA 0.239 4.581 4.340 0.003 0.000 0.232 93 L C 0.010 176.882 176.870 0.003 0.000 1.138 93 L CA 0.049 54.892 54.840 0.004 0.000 0.921 93 L CB -0.839 41.224 42.059 0.007 0.000 1.180 93 L HN 0.411 nan 8.230 nan 0.000 0.487 94 N N 0.986 119.687 118.700 0.002 0.000 2.721 94 N HA -0.243 4.499 4.740 0.003 0.000 0.249 94 N C 1.255 176.764 175.510 -0.001 0.000 1.072 94 N CA 1.048 54.097 53.050 -0.001 0.000 0.710 94 N CB -1.113 37.371 38.487 -0.004 0.000 0.993 94 N HN 0.557 nan 8.380 nan 0.000 0.547 95 G N -1.291 107.511 108.800 0.003 0.000 2.176 95 G HA2 -0.369 3.593 3.960 0.003 0.000 0.253 95 G HA3 -0.369 3.593 3.960 0.003 0.000 0.253 95 G C 0.854 175.759 174.900 0.008 0.000 0.979 95 G CA 0.537 45.640 45.100 0.005 0.000 0.641 95 G HN 0.423 nan 8.290 nan 0.000 0.530 96 L N 1.758 122.986 121.223 0.008 0.000 2.056 96 L HA 0.088 4.430 4.340 0.003 0.000 0.207 96 L C 2.620 179.501 176.870 0.017 0.000 1.078 96 L CA 3.123 57.969 54.840 0.010 0.000 0.749 96 L CB -0.452 41.612 42.059 0.008 0.000 0.901 96 L HN 0.436 nan 8.230 nan 0.000 0.433 97 D N -1.636 118.777 120.400 0.020 0.000 2.097 97 D HA -0.170 4.471 4.640 0.003 0.000 0.195 97 D C 1.910 178.234 176.300 0.039 0.000 0.989 97 D CA 1.623 55.641 54.000 0.030 0.000 0.827 97 D CB -0.860 39.956 40.800 0.027 0.000 0.966 97 D HN 0.329 nan 8.370 nan 0.000 0.456 98 S N 0.479 116.199 115.700 0.032 0.000 2.359 98 S HA -0.167 4.305 4.470 0.003 0.000 0.223 98 S C 1.832 176.454 174.600 0.037 0.000 1.039 98 S CA 1.200 59.422 58.200 0.037 0.000 1.042 98 S CB -0.589 62.627 63.200 0.025 0.000 0.915 98 S HN 0.284 nan 8.310 nan 0.000 0.439 99 L N 1.821 123.059 121.223 0.026 0.000 1.994 99 L HA 0.012 4.354 4.340 0.003 0.000 0.208 99 L C 2.044 178.930 176.870 0.026 0.000 1.071 99 L CA 1.636 56.488 54.840 0.021 0.000 0.745 99 L CB -0.750 41.316 42.059 0.012 0.000 0.892 99 L HN 0.288 nan 8.230 nan 0.000 0.431 100 L N -1.153 120.087 121.223 0.028 0.000 2.083 100 L HA -0.176 4.166 4.340 0.003 0.000 0.209 100 L C 2.444 179.339 176.870 0.041 0.000 1.083 100 L CA 1.305 56.163 54.840 0.030 0.000 0.752 100 L CB -0.728 41.348 42.059 0.028 0.000 0.899 100 L HN 0.236 nan 8.230 nan 0.000 0.433 101 S N -0.148 115.590 115.700 0.063 0.000 2.419 101 S HA -0.081 4.391 4.470 0.003 0.000 0.233 101 S C 1.860 176.507 174.600 0.077 0.000 1.016 101 S CA 1.150 59.408 58.200 0.096 0.000 0.974 101 S CB -0.094 63.202 63.200 0.160 0.000 0.786 101 S HN 0.314 nan 8.310 nan 0.000 0.492 102 I N -0.598 120.006 120.570 0.057 0.000 2.685 102 I HA 0.034 4.206 4.170 0.003 0.000 0.251 102 I C 2.208 178.340 176.117 0.025 0.000 1.102 102 I CA 0.402 61.728 61.300 0.043 0.000 1.442 102 I CB -0.249 37.774 38.000 0.038 0.000 1.194 102 I HN 0.117 nan 8.210 nan 0.000 0.448 103 V N 0.814 120.741 119.914 0.021 0.000 2.453 103 V HA -0.167 3.954 4.120 0.003 0.000 0.247 103 V C 1.784 177.883 176.094 0.010 0.000 1.048 103 V CA 1.539 63.846 62.300 0.013 0.000 1.049 103 V CB -0.333 31.497 31.823 0.010 0.000 0.672 103 V HN 0.407 nan 8.190 nan 0.000 0.457 104 Q N 0.163 119.970 119.800 0.011 0.000 2.307 104 Q HA 0.139 4.481 4.340 0.003 0.000 0.216 104 Q C 0.341 176.342 176.000 0.002 0.000 0.931 104 Q CA 0.057 55.864 55.803 0.007 0.000 0.953 104 Q CB -0.282 28.461 28.738 0.010 0.000 1.006 104 Q HN 0.482 nan 8.270 nan 0.000 0.472 105 M N 2.299 121.899 119.600 0.000 0.000 2.249 105 M HA 0.097 4.579 4.480 0.003 0.000 0.340 105 M C -1.670 174.626 176.300 -0.006 0.000 1.166 105 M CA -1.253 54.044 55.300 -0.005 0.000 1.115 105 M CB -0.528 32.070 32.600 -0.004 0.000 1.606 105 M HN -0.003 nan 8.290 nan 0.000 0.448 106 P HA 0.236 nan 4.420 nan 0.000 0.276 106 P C -0.066 177.230 177.300 -0.007 0.000 1.252 106 P CA -0.447 62.648 63.100 -0.007 0.000 0.802 106 P CB 0.251 31.946 31.700 -0.008 0.000 1.035 107 G N -0.640 108.157 108.800 -0.005 0.000 2.225 107 G HA2 0.313 4.275 3.960 0.003 0.000 0.245 107 G HA3 0.313 4.275 3.960 0.003 0.000 0.245 107 G C 0.953 175.849 174.900 -0.007 0.000 1.249 107 G CA 0.388 45.485 45.100 -0.005 0.000 0.919 107 G HN 0.906 nan 8.290 nan 0.000 0.486 108 G N 0.235 109.030 108.800 -0.008 0.000 2.352 108 G HA2 -0.170 3.792 3.960 0.003 0.000 0.204 108 G HA3 -0.170 3.792 3.960 0.003 0.000 0.204 108 G C 0.214 175.106 174.900 -0.014 0.000 1.004 108 G CA 0.171 45.265 45.100 -0.011 0.000 0.648 108 G HN 1.562 nan 8.290 nan 0.000 0.491 109 V N 3.405 123.311 119.914 -0.013 0.000 2.384 109 V HA 0.396 4.518 4.120 0.003 0.000 0.257 109 V C -2.031 174.057 176.094 -0.011 0.000 0.969 109 V CA -1.120 61.171 62.300 -0.015 0.000 0.910 109 V CB 1.216 33.029 31.823 -0.018 0.000 1.150 109 V HN 0.319 nan 8.190 nan 0.000 0.481 110 P HA 0.236 nan 4.420 nan 0.000 0.268 110 P C -0.598 176.701 177.300 -0.003 0.000 1.205 110 P CA 0.192 63.289 63.100 -0.005 0.000 0.771 110 P CB 1.950 33.647 31.700 -0.004 0.000 0.858 111 V N 2.378 122.293 119.914 0.001 0.000 2.531 111 V HA 0.451 4.573 4.120 0.003 0.000 0.301 111 V C 0.351 176.448 176.094 0.006 0.000 1.034 111 V CA -0.986 61.317 62.300 0.005 0.000 0.865 111 V CB 1.725 33.554 31.823 0.009 0.000 0.995 111 V HN 0.703 nan 8.190 nan 0.000 0.424 112 A N 3.735 126.559 122.820 0.006 0.000 2.410 112 A HA 0.558 4.880 4.320 0.003 0.000 0.292 112 A C 0.488 178.075 177.584 0.005 0.000 1.232 112 A CA 0.034 52.074 52.037 0.005 0.000 0.893 112 A CB -0.369 18.634 19.000 0.005 0.000 1.131 112 A HN 0.772 nan 8.150 nan 0.000 0.530 113 T N 2.587 117.144 114.554 0.004 0.000 2.829 113 T HA 0.538 4.890 4.350 0.003 0.000 0.282 113 T C 0.537 175.236 174.700 -0.001 0.000 0.990 113 T CA -0.252 61.850 62.100 0.004 0.000 1.028 113 T CB 1.208 70.080 68.868 0.006 0.000 0.951 113 T HN 0.908 nan 8.240 nan 0.000 0.460 114 V N -0.039 119.874 119.914 -0.003 0.000 3.229 114 V HA 0.988 5.110 4.120 0.003 0.000 0.310 114 V C 0.404 176.490 176.094 -0.014 0.000 1.206 114 V CA -1.686 60.608 62.300 -0.010 0.000 1.051 114 V CB 0.749 32.564 31.823 -0.013 0.000 1.183 114 V HN 1.008 nan 8.190 nan 0.000 0.466 115 A N 0.348 123.155 122.820 -0.023 0.000 2.466 115 A HA 0.513 4.835 4.320 0.003 0.000 0.238 115 A C 0.244 177.810 177.584 -0.030 0.000 1.074 115 A CA -0.354 51.667 52.037 -0.028 0.000 0.774 115 A CB -0.546 18.431 19.000 -0.038 0.000 1.015 115 A HN 0.796 nan 8.150 nan 0.000 0.498 116 I N 1.996 122.550 120.570 -0.027 0.000 2.752 116 I HA 0.285 4.457 4.170 0.003 0.000 0.289 116 I C 1.367 177.455 176.117 -0.048 0.000 1.197 116 I CA 1.756 63.039 61.300 -0.028 0.000 1.432 116 I CB -0.680 37.307 38.000 -0.022 0.000 1.359 116 I HN 1.184 nan 8.210 nan 0.000 0.571 117 G N 5.585 114.356 108.800 -0.049 0.000 2.542 117 G HA2 -0.270 3.692 3.960 0.003 0.000 0.235 117 G HA3 -0.270 3.692 3.960 0.003 0.000 0.235 117 G C 0.451 175.274 174.900 -0.127 0.000 1.286 117 G CA 0.087 45.142 45.100 -0.076 0.000 0.904 117 G HN 0.638 nan 8.290 nan 0.000 0.577 118 K N 0.336 120.603 120.400 -0.222 0.000 2.147 118 K HA 0.148 4.470 4.320 0.003 0.000 0.205 118 K C 3.045 179.419 176.600 -0.376 0.000 1.049 118 K CA 1.782 57.802 56.287 -0.445 0.000 0.936 118 K CB -0.314 31.699 32.500 -0.811 0.000 0.722 118 K HN 0.723 nan 8.250 nan 0.000 0.446 119 A N 1.276 123.947 122.820 -0.248 0.000 1.877 119 A HA -0.104 4.218 4.320 0.003 0.000 0.216 119 A C 2.433 179.952 177.584 -0.108 0.000 1.186 119 A CA 1.943 53.882 52.037 -0.163 0.000 0.620 119 A CB -1.278 17.652 19.000 -0.116 0.000 0.822 119 A HN 0.416 nan 8.150 nan 0.000 0.443 120 G N -0.906 107.841 108.800 -0.089 0.000 2.446 120 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 120 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 120 G C 1.942 176.815 174.900 -0.044 0.000 1.168 120 G CA 1.560 46.627 45.100 -0.055 0.000 0.771 120 G HN 0.551 nan 8.290 nan 0.000 0.551 121 S N -0.171 115.498 115.700 -0.052 0.000 2.353 121 S HA -0.162 4.309 4.470 0.003 0.000 0.222 121 S C 2.547 177.147 174.600 0.000 0.000 1.035 121 S CA 2.330 60.523 58.200 -0.012 0.000 1.025 121 S CB -0.768 62.444 63.200 0.020 0.000 0.902 121 S HN 0.408 nan 8.310 nan 0.000 0.440 122 T N 2.338 116.885 114.554 -0.011 0.000 2.624 122 T HA -0.158 4.193 4.350 0.003 0.000 0.268 122 T C 1.613 176.302 174.700 -0.018 0.000 1.041 122 T CA 1.964 64.065 62.100 0.001 0.000 1.159 122 T CB -0.812 68.042 68.868 -0.023 0.000 0.863 122 T HN 0.599 nan 8.240 nan 0.000 0.434 123 N N 0.663 119.345 118.700 -0.030 0.000 2.289 123 N HA -0.028 4.714 4.740 0.003 0.000 0.184 123 N C 2.150 177.648 175.510 -0.020 0.000 1.016 123 N CA 0.657 53.691 53.050 -0.027 0.000 0.872 123 N CB -0.156 38.313 38.487 -0.030 0.000 0.973 123 N HN 0.376 nan 8.380 nan 0.000 0.433 124 A N 1.048 123.858 122.820 -0.017 0.000 1.877 124 A HA -0.059 4.263 4.320 0.003 0.000 0.216 124 A C 2.360 179.934 177.584 -0.016 0.000 1.186 124 A CA 1.828 53.859 52.037 -0.010 0.000 0.620 124 A CB -1.225 17.773 19.000 -0.003 0.000 0.822 124 A HN 0.381 nan 8.150 nan 0.000 0.443 125 G N -0.176 108.608 108.800 -0.027 0.000 2.421 125 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 125 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 125 G C 1.567 176.449 174.900 -0.031 0.000 1.171 125 G CA 1.074 46.149 45.100 -0.043 0.000 0.775 125 G HN 0.428 nan 8.290 nan 0.000 0.543 126 L N -0.368 120.839 121.223 -0.027 0.000 2.083 126 L HA -0.015 4.327 4.340 0.003 0.000 0.209 126 L C 2.682 179.537 176.870 -0.026 0.000 1.083 126 L CA 0.445 55.269 54.840 -0.027 0.000 0.752 126 L CB -0.376 41.666 42.059 -0.028 0.000 0.899 126 L HN 0.222 nan 8.230 nan 0.000 0.433 127 L N 0.096 121.307 121.223 -0.020 0.000 2.056 127 L HA -0.098 4.244 4.340 0.003 0.000 0.207 127 L C 2.617 179.485 176.870 -0.004 0.000 1.078 127 L CA 1.912 56.743 54.840 -0.014 0.000 0.749 127 L CB -0.698 41.355 42.059 -0.009 0.000 0.901 127 L HN 0.132 nan 8.230 nan 0.000 0.433 128 A N -0.421 122.399 122.820 0.000 0.000 1.902 128 A HA -0.116 4.206 4.320 0.003 0.000 0.217 128 A C 2.460 180.057 177.584 0.022 0.000 1.181 128 A CA 1.796 53.842 52.037 0.014 0.000 0.623 128 A CB -1.149 17.859 19.000 0.014 0.000 0.818 128 A HN 0.564 nan 8.150 nan 0.000 0.443 129 A N -0.715 122.110 122.820 0.008 0.000 1.902 129 A HA -0.227 4.095 4.320 0.003 0.000 0.217 129 A C 2.118 179.706 177.584 0.007 0.000 1.181 129 A CA 1.706 53.752 52.037 0.013 0.000 0.623 129 A CB -0.591 18.407 19.000 -0.005 0.000 0.818 129 A HN 0.655 nan 8.150 nan 0.000 0.443 130 Q N -0.641 119.145 119.800 -0.024 0.000 2.124 130 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 130 Q C 2.012 178.017 176.000 0.008 0.000 0.977 130 Q CA 1.481 57.254 55.803 -0.051 0.000 0.850 130 Q CB -0.303 28.398 28.738 -0.062 0.000 0.901 130 Q HN 0.751 nan 8.270 nan 0.000 0.429 131 I N 0.398 120.984 120.570 0.027 0.000 2.252 131 I HA -0.285 3.887 4.170 0.003 0.000 0.245 131 I C 2.074 178.241 176.117 0.084 0.000 1.102 131 I CA 1.029 62.358 61.300 0.048 0.000 1.385 131 I CB -0.171 37.849 38.000 0.034 0.000 1.064 131 I HN 0.208 nan 8.210 nan 0.000 0.414 132 L N 0.284 121.569 121.223 0.103 0.000 2.083 132 L HA -0.133 4.209 4.340 0.003 0.000 0.209 132 L C 2.530 179.539 176.870 0.233 0.000 1.083 132 L CA 1.462 56.412 54.840 0.184 0.000 0.752 132 L CB -1.014 41.166 42.059 0.201 0.000 0.899 132 L HN 0.321 nan 8.230 nan 0.000 0.433 133 G N -0.721 108.183 108.800 0.172 0.000 2.598 133 G HA2 -0.201 3.761 3.960 0.003 0.000 0.215 133 G HA3 -0.201 3.761 3.960 0.003 0.000 0.215 133 G C 1.712 176.762 174.900 0.250 0.000 1.131 133 G CA 0.779 46.001 45.100 0.203 0.000 0.785 133 G HN 0.496 nan 8.290 nan 0.000 0.539 134 S N -0.874 114.939 115.700 0.188 0.000 2.474 134 S HA 0.062 4.534 4.470 0.003 0.000 0.235 134 S C 1.783 176.471 174.600 0.145 0.000 0.997 134 S CA 0.811 59.108 58.200 0.163 0.000 0.949 134 S CB -0.242 63.029 63.200 0.119 0.000 0.766 134 S HN 0.336 nan 8.310 nan 0.000 0.517 135 F N 1.348 121.270 119.950 -0.047 0.000 2.577 135 F HA 0.380 4.909 4.527 0.004 0.000 0.276 135 F C 0.578 176.248 175.800 -0.217 0.000 1.032 135 F CA -0.265 57.627 58.000 -0.180 0.000 1.297 135 F CB 0.497 39.300 39.000 -0.327 0.000 1.061 135 F HN 0.165 nan 8.300 nan 0.000 0.680 136 H N 2.144 121.339 119.070 0.209 0.000 2.690 136 H HA 0.165 4.722 4.556 0.003 0.000 0.289 136 H C 0.256 175.625 175.328 0.067 0.000 1.089 136 H CA -0.216 55.899 56.048 0.112 0.000 1.299 136 H CB 0.787 30.657 29.762 0.180 0.000 1.405 136 H HN 0.251 nan 8.280 nan 0.000 0.463 137 D N 1.787 122.243 120.400 0.094 0.000 2.218 137 D HA -0.166 4.476 4.640 0.003 0.000 0.204 137 D C 1.671 178.034 176.300 0.104 0.000 0.976 137 D CA 1.023 55.060 54.000 0.062 0.000 0.853 137 D CB 0.144 40.930 40.800 -0.022 0.000 0.939 137 D HN 0.677 nan 8.370 nan 0.000 0.481 138 D N 0.863 121.325 120.400 0.104 0.000 2.117 138 D HA -0.167 4.475 4.640 0.003 0.000 0.197 138 D C 2.218 178.573 176.300 0.092 0.000 0.987 138 D CA 0.571 54.616 54.000 0.076 0.000 0.829 138 D CB -0.688 40.139 40.800 0.045 0.000 0.961 138 D HN 0.276 nan 8.370 nan 0.000 0.460 139 I N 0.174 120.818 120.570 0.124 0.000 2.252 139 I HA -0.236 3.936 4.170 0.003 0.000 0.245 139 I C 2.702 178.885 176.117 0.111 0.000 1.102 139 I CA 1.159 62.522 61.300 0.106 0.000 1.385 139 I CB -0.501 37.574 38.000 0.125 0.000 1.064 139 I HN 0.085 nan 8.210 nan 0.000 0.414 140 H N 1.090 120.194 119.070 0.058 0.000 2.321 140 H HA -0.209 4.348 4.556 0.003 0.000 0.300 140 H C 1.853 177.195 175.328 0.024 0.000 1.087 140 H CA 2.026 58.097 56.048 0.039 0.000 1.319 140 H CB 0.179 29.961 29.762 0.033 0.000 1.379 140 H HN 0.212 nan 8.280 nan 0.000 0.501 141 D N 0.054 120.586 120.400 0.220 0.000 2.123 141 D HA -0.145 4.496 4.640 0.003 0.000 0.196 141 D C 2.195 178.544 176.300 0.081 0.000 0.992 141 D CA 1.223 55.300 54.000 0.128 0.000 0.833 141 D CB -0.562 40.282 40.800 0.073 0.000 0.954 141 D HN 0.549 nan 8.370 nan 0.000 0.455 142 A N 0.406 123.264 122.820 0.063 0.000 1.933 142 A HA -0.110 4.212 4.320 0.003 0.000 0.218 142 A C 2.367 179.964 177.584 0.021 0.000 1.175 142 A CA 0.833 52.891 52.037 0.035 0.000 0.628 142 A CB -0.684 18.334 19.000 0.029 0.000 0.814 142 A HN 0.206 nan 8.150 nan 0.000 0.444 143 L N -0.703 120.524 121.223 0.008 0.000 2.027 143 L HA -0.167 4.175 4.340 0.003 0.000 0.206 143 L C 2.702 179.566 176.870 -0.010 0.000 1.074 143 L CA 1.259 56.082 54.840 -0.027 0.000 0.745 143 L CB -0.515 41.482 42.059 -0.103 0.000 0.898 143 L HN 0.337 nan 8.230 nan 0.000 0.433 144 E N 0.280 120.494 120.200 0.024 0.000 2.058 144 E HA -0.230 4.122 4.350 0.003 0.000 0.194 144 E C 2.331 178.947 176.600 0.028 0.000 0.997 144 E CA 1.365 57.791 56.400 0.043 0.000 0.801 144 E CB -0.341 29.414 29.700 0.092 0.000 0.746 144 E HN 0.478 nan 8.360 nan 0.000 0.450 145 L N 0.301 121.541 121.223 0.027 0.000 2.093 145 L HA -0.136 4.206 4.340 0.003 0.000 0.208 145 L C 2.839 179.716 176.870 0.011 0.000 1.085 145 L CA 1.023 55.874 54.840 0.018 0.000 0.755 145 L CB -0.357 41.713 42.059 0.018 0.000 0.904 145 L HN 0.067 nan 8.230 nan 0.000 0.435 146 R N 0.482 120.987 120.500 0.008 0.000 2.081 146 R HA -0.214 4.128 4.340 0.003 0.000 0.235 146 R C 2.483 178.784 176.300 0.001 0.000 1.131 146 R CA 1.701 57.802 56.100 0.003 0.000 0.960 146 R CB -0.158 30.141 30.300 -0.001 0.000 0.856 146 R HN 0.219 nan 8.270 nan 0.000 0.436 147 R N 0.626 121.126 120.500 -0.001 0.000 2.075 147 R HA -0.134 4.208 4.340 0.003 0.000 0.232 147 R C 1.891 178.192 176.300 0.002 0.000 1.126 147 R CA 1.926 58.025 56.100 -0.002 0.000 0.963 147 R CB -0.104 30.194 30.300 -0.004 0.000 0.858 147 R HN 0.350 nan 8.270 nan 0.000 0.435 148 E N 0.023 120.227 120.200 0.006 0.000 2.058 148 E HA -0.230 4.122 4.350 0.003 0.000 0.194 148 E C 1.965 178.568 176.600 0.005 0.000 0.997 148 E CA 1.441 57.845 56.400 0.007 0.000 0.801 148 E CB -0.163 29.543 29.700 0.010 0.000 0.746 148 E HN 0.507 nan 8.360 nan 0.000 0.450 149 A N 1.004 123.827 122.820 0.004 0.000 1.902 149 A HA -0.186 4.136 4.320 0.003 0.000 0.217 149 A C 2.178 179.763 177.584 0.002 0.000 1.181 149 A CA 1.208 53.247 52.037 0.003 0.000 0.623 149 A CB -0.603 18.399 19.000 0.004 0.000 0.818 149 A HN 0.152 nan 8.150 nan 0.000 0.443 150 I N -0.534 120.037 120.570 0.001 0.000 2.226 150 I HA -0.237 3.935 4.170 0.003 0.000 0.245 150 I C 2.635 178.751 176.117 -0.001 0.000 1.100 150 I CA 1.574 62.873 61.300 -0.001 0.000 1.374 150 I CB -0.283 37.715 38.000 -0.003 0.000 1.057 150 I HN 0.404 nan 8.210 nan 0.000 0.413 151 E N 1.715 121.915 120.200 -0.001 0.000 2.058 151 E HA -0.300 4.052 4.350 0.003 0.000 0.194 151 E C 2.115 178.715 176.600 -0.000 0.000 0.997 151 E CA 1.670 58.069 56.400 -0.000 0.000 0.801 151 E CB -0.081 29.620 29.700 0.001 0.000 0.746 151 E HN 0.419 nan 8.360 nan 0.000 0.450 152 K N 0.308 120.708 120.400 0.001 0.000 2.057 152 K HA -0.186 4.136 4.320 0.003 0.000 0.206 152 K C 1.981 178.581 176.600 0.000 0.000 1.050 152 K CA 1.746 58.033 56.287 0.001 0.000 0.935 152 K CB -0.229 32.272 32.500 0.002 0.000 0.715 152 K HN -0.035 nan 8.250 nan 0.000 0.439 153 D N -0.098 120.302 120.400 0.000 0.000 2.144 153 D HA -0.127 4.515 4.640 0.003 0.000 0.199 153 D C 1.704 178.004 176.300 -0.001 0.000 0.984 153 D CA 1.007 55.007 54.000 -0.000 0.000 0.834 153 D CB 0.214 41.014 40.800 -0.000 0.000 0.955 153 D HN 0.071 nan 8.370 nan 0.000 0.465 154 V N 0.113 120.026 119.914 -0.002 0.000 2.346 154 V HA -0.078 4.044 4.120 0.003 0.000 0.244 154 V C 2.606 178.699 176.094 -0.002 0.000 1.037 154 V CA 1.559 63.857 62.300 -0.003 0.000 1.029 154 V CB -0.559 31.262 31.823 -0.004 0.000 0.663 154 V HN 0.172 nan 8.190 nan 0.000 0.454 155 R N 0.286 120.784 120.500 -0.002 0.000 2.120 155 R HA -0.116 4.226 4.340 0.003 0.000 0.234 155 R C 1.027 177.327 176.300 -0.001 0.000 1.123 155 R CA 1.180 57.280 56.100 -0.001 0.000 0.975 155 R CB 0.126 30.425 30.300 -0.001 0.000 0.866 155 R HN 0.632 nan 8.270 nan 0.000 0.446 156 E N 0.000 120.199 120.200 -0.001 0.000 2.725 156 E HA 0.000 4.352 4.350 0.003 0.000 0.291 156 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 156 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440