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 1uqr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKILLLNGP NLNMLGKRXX XIYGSQTLSD IEQHLQQSAQ AQGYELDYFQ DATA SEQUENCE ANGEESLINR IHQAFQNTDF IIINPGAFTH TSVAIRDALL AVSIPFIEVH DATA SEQUENCE LSNVHAREPF RHHSYLSDVA KGVICGLGAK GYDYALDFAI SELQKI 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 K N 1.954 122.371 120.400 0.029 0.000 2.298 2 K HA 0.438 4.758 4.320 0.000 0.000 0.280 2 K C 0.016 176.747 176.600 0.218 0.000 1.032 2 K CA -0.258 56.124 56.287 0.158 0.000 0.958 2 K CB 1.844 34.521 32.500 0.294 0.000 0.978 2 K HN 0.442 nan 8.250 nan 0.000 0.472 3 K N 3.695 124.198 120.400 0.171 0.000 2.207 3 K HA 0.407 4.727 4.320 0.000 0.000 0.255 3 K C -1.012 175.690 176.600 0.170 0.000 0.941 3 K CA -0.577 55.803 56.287 0.156 0.000 0.825 3 K CB 0.922 33.483 32.500 0.102 0.000 1.119 3 K HN 0.496 nan 8.250 nan 0.000 0.430 4 I N 4.220 124.888 120.570 0.163 0.000 2.474 4 I HA 0.303 4.474 4.170 0.000 0.000 0.294 4 I C -0.976 175.241 176.117 0.167 0.000 1.005 4 I CA -1.270 60.136 61.300 0.177 0.000 1.113 4 I CB 1.817 39.895 38.000 0.130 0.000 1.289 4 I HN 0.457 nan 8.210 nan 0.000 0.436 5 L N 7.134 128.467 121.223 0.184 0.000 2.325 5 L HA 0.554 4.894 4.340 0.000 0.000 0.281 5 L C -1.248 175.739 176.870 0.195 0.000 1.004 5 L CA -0.517 54.422 54.840 0.163 0.000 0.823 5 L CB 1.534 43.666 42.059 0.123 0.000 1.236 5 L HN 0.499 nan 8.230 nan 0.000 0.415 6 L N 6.258 127.607 121.223 0.210 0.000 2.264 6 L HA 0.588 4.928 4.340 0.000 0.000 0.289 6 L C -1.404 175.601 176.870 0.225 0.000 1.044 6 L CA 0.077 55.048 54.840 0.218 0.000 0.807 6 L CB 0.846 43.022 42.059 0.196 0.000 1.192 6 L HN 0.618 nan 8.230 nan 0.000 0.425 7 L N 5.644 126.990 121.223 0.205 0.000 2.341 7 L HA 0.577 4.918 4.340 0.000 0.000 0.278 7 L C -0.505 176.463 176.870 0.164 0.000 1.005 7 L CA -0.542 54.420 54.840 0.203 0.000 0.818 7 L CB 1.703 43.863 42.059 0.169 0.000 1.259 7 L HN 0.625 nan 8.230 nan 0.000 0.418 8 N N 1.461 120.237 118.700 0.127 0.000 2.296 8 N HA 0.437 5.177 4.740 0.000 0.000 0.294 8 N C -0.195 175.341 175.510 0.045 0.000 1.033 8 N CA -0.243 52.852 53.050 0.075 0.000 0.839 8 N CB 2.758 41.259 38.487 0.022 0.000 1.395 8 N HN 0.757 nan 8.380 nan 0.000 0.479 9 G N 1.371 110.194 108.800 0.038 0.000 2.509 9 G HA2 0.349 4.309 3.960 0.000 0.000 0.269 9 G HA3 0.349 4.309 3.960 0.000 0.000 0.269 9 G C -2.482 172.360 174.900 -0.098 0.000 1.416 9 G CA -0.867 44.238 45.100 0.009 0.000 1.052 9 G HN 0.293 nan 8.290 nan 0.000 0.542 10 P HA -0.037 nan 4.420 nan 0.000 0.265 10 P C -0.198 177.004 177.300 -0.163 0.000 1.187 10 P CA 0.426 63.360 63.100 -0.276 0.000 0.766 10 P CB 0.566 31.918 31.700 -0.580 0.000 0.820 11 N N 0.039 118.676 118.700 -0.105 0.000 2.929 11 N HA -0.155 4.585 4.740 0.000 0.000 0.234 11 N C 0.959 176.446 175.510 -0.038 0.000 0.908 11 N CA 0.648 53.664 53.050 -0.058 0.000 0.993 11 N CB -1.391 37.070 38.487 -0.042 0.000 1.075 11 N HN 0.384 nan 8.380 nan 0.000 0.603 12 L N 2.202 123.397 121.223 -0.047 0.000 2.275 12 L HA -0.046 4.294 4.340 0.000 0.000 0.215 12 L C 2.165 179.004 176.870 -0.052 0.000 1.119 12 L CA 1.576 56.393 54.840 -0.039 0.000 0.790 12 L CB -0.920 41.120 42.059 -0.031 0.000 0.919 12 L HN 0.435 nan 8.230 nan 0.000 0.443 13 N N -0.919 117.747 118.700 -0.057 0.000 2.520 13 N HA -0.195 4.545 4.740 0.000 0.000 0.185 13 N C 1.342 176.830 175.510 -0.037 0.000 1.068 13 N CA 0.716 53.732 53.050 -0.056 0.000 0.911 13 N CB -0.088 38.363 38.487 -0.060 0.000 0.961 13 N HN 0.254 nan 8.380 nan 0.000 0.446 14 M N 0.742 120.328 119.600 -0.024 0.000 2.618 14 M HA 0.224 4.704 4.480 0.000 0.000 0.240 14 M C 0.432 176.738 176.300 0.009 0.000 1.123 14 M CA -0.150 55.147 55.300 -0.004 0.000 1.060 14 M CB -0.495 32.109 32.600 0.007 0.000 1.535 14 M HN 0.077 nan 8.290 nan 0.000 0.507 15 L N 0.839 122.059 121.223 -0.004 0.000 2.601 15 L HA 0.034 4.374 4.340 0.000 0.000 0.277 15 L C 1.441 178.319 176.870 0.014 0.000 1.219 15 L CA 0.552 55.396 54.840 0.007 0.000 0.915 15 L CB -0.322 41.706 42.059 -0.052 0.000 1.160 15 L HN 0.672 nan 8.230 nan 0.000 0.494 16 G N 2.361 111.192 108.800 0.053 0.000 2.168 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 16 G C 1.036 175.949 174.900 0.022 0.000 0.977 16 G CA 0.267 45.389 45.100 0.037 0.000 0.659 16 G HN 0.631 nan 8.290 nan 0.000 0.533 17 K N -0.241 120.173 120.400 0.022 0.000 2.348 17 K HA 0.184 4.505 4.320 0.000 0.000 0.194 17 K C 1.711 178.321 176.600 0.015 0.000 1.052 17 K CA 0.124 56.419 56.287 0.013 0.000 1.004 17 K CB 0.338 32.841 32.500 0.006 0.000 0.873 17 K HN 0.517 nan 8.250 nan 0.000 0.523 23 Y N 1.701 122.003 120.300 0.004 0.000 2.581 23 Y HA 0.638 5.189 4.550 0.000 0.000 0.271 23 Y C 1.244 177.141 175.900 -0.005 0.000 1.100 23 Y CA 0.643 58.745 58.100 0.003 0.000 1.281 23 Y CB 0.871 39.337 38.460 0.010 0.000 1.237 23 Y HN 0.228 nan 8.280 nan 0.000 0.514 24 G N -0.636 108.241 108.800 0.128 0.000 2.359 24 G HA2 -0.102 3.858 3.960 0.000 0.000 0.303 24 G HA3 -0.102 3.858 3.960 0.000 0.000 0.303 24 G C 0.245 175.176 174.900 0.052 0.000 1.293 24 G CA -0.213 44.926 45.100 0.065 0.000 0.964 24 G HN -0.082 nan 8.290 nan 0.000 0.531 25 S N -0.901 114.814 115.700 0.025 0.000 2.442 25 S HA -0.069 4.402 4.470 0.000 0.000 0.236 25 S C 1.207 175.809 174.600 0.004 0.000 1.007 25 S CA 1.995 60.202 58.200 0.012 0.000 0.965 25 S CB -0.413 62.789 63.200 0.003 0.000 0.773 25 S HN 0.694 nan 8.310 nan 0.000 0.504 26 Q N 1.972 121.773 119.800 0.001 0.000 2.286 26 Q HA 0.081 4.421 4.340 0.000 0.000 0.290 26 Q C 0.209 176.190 176.000 -0.032 0.000 1.049 26 Q CA 0.441 56.228 55.803 -0.026 0.000 0.923 26 Q CB 0.490 29.204 28.738 -0.040 0.000 1.183 26 Q HN 0.578 nan 8.270 nan 0.000 0.383 27 T N 0.237 114.758 114.554 -0.055 0.000 2.923 27 T HA 0.229 4.579 4.350 0.000 0.000 0.281 27 T C 0.836 175.470 174.700 -0.110 0.000 0.995 27 T CA -0.923 61.139 62.100 -0.064 0.000 0.985 27 T CB 0.760 69.596 68.868 -0.055 0.000 1.114 27 T HN 0.602 nan 8.240 nan 0.000 0.548 28 L N 1.048 122.201 121.223 -0.116 0.000 2.046 28 L HA 0.033 4.374 4.340 0.000 0.000 0.208 28 L C 2.775 179.524 176.870 -0.202 0.000 1.077 28 L CA 2.314 57.053 54.840 -0.167 0.000 0.747 28 L CB -1.182 40.796 42.059 -0.135 0.000 0.896 28 L HN 0.890 nan 8.230 nan 0.000 0.432 29 S N -0.790 114.816 115.700 -0.157 0.000 2.370 29 S HA -0.217 4.253 4.470 0.000 0.000 0.226 29 S C 1.719 176.206 174.600 -0.189 0.000 1.033 29 S CA 1.557 59.651 58.200 -0.177 0.000 1.011 29 S CB -0.493 62.646 63.200 -0.102 0.000 0.852 29 S HN 0.609 nan 8.310 nan 0.000 0.457 30 D N 1.273 121.589 120.400 -0.139 0.000 2.104 30 D HA -0.088 4.553 4.640 0.000 0.000 0.194 30 D C 1.875 178.093 176.300 -0.137 0.000 0.994 30 D CA 1.385 55.317 54.000 -0.113 0.000 0.830 30 D CB -0.461 40.282 40.800 -0.093 0.000 0.959 30 D HN 0.476 nan 8.370 nan 0.000 0.452 31 I N 0.956 121.403 120.570 -0.205 0.000 2.226 31 I HA -0.228 3.943 4.170 0.000 0.000 0.245 31 I C 2.246 178.200 176.117 -0.272 0.000 1.100 31 I CA 1.081 62.224 61.300 -0.261 0.000 1.374 31 I CB -0.250 37.491 38.000 -0.431 0.000 1.057 31 I HN 0.014 nan 8.210 nan 0.000 0.413 32 E N 0.394 120.368 120.200 -0.377 0.000 2.051 32 E HA -0.247 4.103 4.350 0.000 0.000 0.192 32 E C 2.266 178.592 176.600 -0.457 0.000 0.991 32 E CA 1.013 57.084 56.400 -0.549 0.000 0.799 32 E CB -0.104 29.006 29.700 -0.984 0.000 0.748 32 E HN 0.443 nan 8.360 nan 0.000 0.449 33 Q N 0.055 119.648 119.800 -0.344 0.000 2.050 33 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 33 Q C 2.205 178.159 176.000 -0.077 0.000 0.980 33 Q CA 1.294 56.993 55.803 -0.173 0.000 0.840 33 Q CB -0.603 28.072 28.738 -0.105 0.000 0.898 33 Q HN 0.501 nan 8.270 nan 0.000 0.424 34 H N 0.248 119.236 119.070 -0.136 0.000 2.353 34 H HA -0.101 4.455 4.556 0.000 0.000 0.300 34 H C 1.956 177.242 175.328 -0.071 0.000 1.090 34 H CA 1.168 57.162 56.048 -0.090 0.000 1.327 34 H CB 0.085 29.790 29.762 -0.094 0.000 1.383 34 H HN 0.133 nan 8.280 nan 0.000 0.508 35 L N 1.228 122.443 121.223 -0.013 0.000 2.109 35 L HA -0.111 4.230 4.340 0.000 0.000 0.207 35 L C 2.940 179.783 176.870 -0.044 0.000 1.086 35 L CA 1.600 56.426 54.840 -0.023 0.000 0.760 35 L CB -0.673 41.391 42.059 0.009 0.000 0.910 35 L HN 0.318 nan 8.230 nan 0.000 0.437 36 Q N -1.193 118.591 119.800 -0.027 0.000 2.046 36 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 36 Q C 2.146 178.146 176.000 -0.000 0.000 0.975 36 Q CA 1.715 57.541 55.803 0.039 0.000 0.836 36 Q CB -0.035 28.771 28.738 0.112 0.000 0.896 36 Q HN 0.594 nan 8.270 nan 0.000 0.428 37 Q N -0.359 119.407 119.800 -0.055 0.000 2.061 37 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 37 Q C 2.261 178.208 176.000 -0.089 0.000 0.984 37 Q CA 1.647 57.409 55.803 -0.070 0.000 0.846 37 Q CB -0.264 28.411 28.738 -0.104 0.000 0.902 37 Q HN 0.278 nan 8.270 nan 0.000 0.421 38 S N 0.095 115.692 115.700 -0.171 0.000 2.368 38 S HA -0.179 4.291 4.470 0.000 0.000 0.225 38 S C 1.980 176.558 174.600 -0.036 0.000 1.030 38 S CA 1.131 59.246 58.200 -0.141 0.000 0.999 38 S CB -0.207 62.859 63.200 -0.223 0.000 0.844 38 S HN 0.452 nan 8.310 nan 0.000 0.459 39 A N 0.818 123.635 122.820 -0.006 0.000 1.877 39 A HA -0.116 4.204 4.320 0.000 0.000 0.216 39 A C 2.146 179.803 177.584 0.122 0.000 1.186 39 A CA 1.623 53.699 52.037 0.064 0.000 0.620 39 A CB -0.822 18.222 19.000 0.073 0.000 0.822 39 A HN 0.706 nan 8.150 nan 0.000 0.443 40 Q N -0.686 119.158 119.800 0.074 0.000 2.124 40 Q HA -0.059 4.282 4.340 0.000 0.000 0.202 40 Q C 2.233 178.259 176.000 0.043 0.000 0.977 40 Q CA 1.211 57.051 55.803 0.061 0.000 0.850 40 Q CB -0.378 28.384 28.738 0.039 0.000 0.901 40 Q HN 0.673 nan 8.270 nan 0.000 0.429 41 A N 0.696 123.533 122.820 0.028 0.000 2.178 41 A HA -0.166 4.154 4.320 0.000 0.000 0.218 41 A C 1.488 179.094 177.584 0.037 0.000 1.157 41 A CA 1.012 53.059 52.037 0.017 0.000 0.689 41 A CB -0.049 18.949 19.000 -0.003 0.000 0.787 41 A HN 0.340 nan 8.150 nan 0.000 0.465 42 Q N -1.823 118.027 119.800 0.083 0.000 2.194 42 Q HA 0.326 4.667 4.340 0.000 0.000 0.214 42 Q C 0.776 176.840 176.000 0.107 0.000 0.838 42 Q CA 0.235 56.118 55.803 0.133 0.000 0.972 42 Q CB 0.622 29.486 28.738 0.210 0.000 1.131 42 Q HN 0.789 nan 8.270 nan 0.000 0.498 43 G N 0.661 109.470 108.800 0.016 0.000 2.132 43 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 43 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 43 G C -0.575 174.131 174.900 -0.324 0.000 1.000 43 G CA -0.177 44.830 45.100 -0.154 0.000 0.693 43 G HN 0.283 nan 8.290 nan 0.000 0.515 44 Y N -0.084 120.215 120.300 -0.000 0.000 2.562 44 Y HA 0.633 5.183 4.550 0.000 0.000 0.343 44 Y C 0.548 176.458 175.900 0.017 0.000 1.025 44 Y CA -1.007 57.098 58.100 0.008 0.000 1.082 44 Y CB 1.401 39.865 38.460 0.006 0.000 1.264 44 Y HN 0.153 nan 8.280 nan 0.000 0.478 45 E N 2.351 122.665 120.200 0.191 0.000 2.204 45 E HA 0.567 4.917 4.350 0.000 0.000 0.276 45 E C -1.486 175.199 176.600 0.141 0.000 0.974 45 E CA -0.872 55.603 56.400 0.124 0.000 0.815 45 E CB 2.478 32.227 29.700 0.082 0.000 1.119 45 E HN 0.437 nan 8.360 nan 0.000 0.393 46 L N 2.663 123.959 121.223 0.123 0.000 2.470 46 L HA 0.408 4.748 4.340 0.000 0.000 0.268 46 L C -1.583 175.372 176.870 0.141 0.000 0.964 46 L CA -0.624 54.298 54.840 0.136 0.000 0.839 46 L CB 1.599 43.741 42.059 0.139 0.000 1.276 46 L HN 0.458 nan 8.230 nan 0.000 0.403 47 D N 3.023 123.495 120.400 0.120 0.000 2.272 47 D HA 0.498 5.139 4.640 0.000 0.000 0.247 47 D C -1.412 174.978 176.300 0.151 0.000 0.990 47 D CA 0.251 54.280 54.000 0.049 0.000 0.931 47 D CB 1.964 42.761 40.800 -0.004 0.000 1.195 47 D HN 0.439 nan 8.370 nan 0.000 0.477 48 Y N -1.071 119.290 120.300 0.102 0.000 2.553 48 Y HA 0.758 5.309 4.550 0.000 0.000 0.347 48 Y C -1.544 174.482 175.900 0.211 0.000 1.019 48 Y CA -1.434 56.736 58.100 0.118 0.000 1.032 48 Y CB 1.690 40.181 38.460 0.052 0.000 1.284 48 Y HN 0.271 nan 8.280 nan 0.000 0.466 49 F N 1.939 121.994 119.950 0.174 0.000 2.665 49 F HA 0.530 5.057 4.527 0.000 0.000 0.308 49 F C -1.847 174.014 175.800 0.102 0.000 1.112 49 F CA -0.425 57.631 58.000 0.093 0.000 0.972 49 F CB 2.234 41.251 39.000 0.029 0.000 1.295 49 F HN 0.759 nan 8.300 nan 0.000 0.440 50 Q N 3.865 123.249 119.800 -0.695 0.000 2.315 50 Q HA 0.825 5.165 4.340 0.000 0.000 0.273 50 Q C -2.135 173.463 176.000 -0.669 0.000 1.053 50 Q CA -0.629 54.907 55.803 -0.446 0.000 0.817 50 Q CB 2.333 30.944 28.738 -0.211 0.000 1.326 50 Q HN 1.119 nan 8.270 nan 0.000 0.423 51 A N 3.020 125.652 122.820 -0.313 0.000 2.612 51 A HA 0.552 4.872 4.320 0.000 0.000 0.293 51 A C -0.749 176.824 177.584 -0.018 0.000 1.075 51 A CA -0.574 51.360 52.037 -0.171 0.000 0.680 51 A CB 1.131 20.108 19.000 -0.039 0.000 1.279 51 A HN 0.775 nan 8.150 nan 0.000 0.411 52 N N 0.194 118.900 118.700 0.010 0.000 2.235 52 N HA 0.250 4.990 4.740 0.000 0.000 0.209 52 N C 0.263 175.873 175.510 0.166 0.000 1.122 52 N CA 0.911 53.971 53.050 0.017 0.000 0.845 52 N CB 1.291 39.767 38.487 -0.019 0.000 1.004 52 N HN 0.874 nan 8.380 nan 0.000 0.499 53 G N -0.428 108.535 108.800 0.272 0.000 2.619 53 G HA2 0.288 4.249 3.960 0.000 0.000 0.296 53 G HA3 0.288 4.249 3.960 0.000 0.000 0.296 53 G C 0.292 175.348 174.900 0.259 0.000 1.334 53 G CA -0.383 44.914 45.100 0.328 0.000 0.934 53 G HN -0.102 nan 8.290 nan 0.000 0.476 54 E N -0.139 120.061 120.200 0.000 0.000 2.077 54 E HA -0.150 4.201 4.350 0.000 0.000 0.193 54 E C 1.939 178.482 176.600 -0.094 0.000 0.989 54 E CA 1.300 57.572 56.400 -0.213 0.000 0.800 54 E CB 0.236 29.697 29.700 -0.398 0.000 0.746 54 E HN 0.745 nan 8.360 nan 0.000 0.452 55 E N 0.588 120.758 120.200 -0.049 0.000 2.058 55 E HA -0.194 4.156 4.350 0.000 0.000 0.194 55 E C 2.049 178.639 176.600 -0.016 0.000 0.997 55 E CA 1.505 57.878 56.400 -0.044 0.000 0.801 55 E CB 0.080 29.770 29.700 -0.017 0.000 0.746 55 E HN 0.024 nan 8.360 nan 0.000 0.450 56 S N 0.616 116.356 115.700 0.068 0.000 2.359 56 S HA -0.145 4.325 4.470 0.000 0.000 0.224 56 S C 1.982 176.686 174.600 0.172 0.000 1.035 56 S CA 1.129 59.425 58.200 0.159 0.000 1.018 56 S CB -0.248 63.116 63.200 0.272 0.000 0.876 56 S HN 0.261 nan 8.310 nan 0.000 0.448 57 L N 0.806 122.141 121.223 0.186 0.000 2.056 57 L HA -0.045 4.295 4.340 0.000 0.000 0.207 57 L C 2.225 179.055 176.870 -0.068 0.000 1.078 57 L CA 1.061 55.993 54.840 0.155 0.000 0.749 57 L CB -0.505 41.658 42.059 0.173 0.000 0.901 57 L HN 0.286 nan 8.230 nan 0.000 0.433 58 I N -0.101 120.373 120.570 -0.159 0.000 2.252 58 I HA -0.269 3.901 4.170 0.000 0.000 0.245 58 I C 2.157 177.962 176.117 -0.520 0.000 1.102 58 I CA 0.989 62.074 61.300 -0.359 0.000 1.385 58 I CB -0.375 37.405 38.000 -0.366 0.000 1.064 58 I HN 0.345 nan 8.210 nan 0.000 0.414 59 N N 0.757 119.261 118.700 -0.327 0.000 2.166 59 N HA -0.207 4.533 4.740 0.000 0.000 0.186 59 N C 1.932 177.301 175.510 -0.236 0.000 1.019 59 N CA 1.097 53.998 53.050 -0.248 0.000 0.856 59 N CB -0.376 38.031 38.487 -0.133 0.000 0.993 59 N HN 0.198 nan 8.380 nan 0.000 0.426 60 R N 1.127 121.431 120.500 -0.327 0.000 2.092 60 R HA 0.157 4.498 4.340 0.000 0.000 0.231 60 R C 2.041 178.211 176.300 -0.216 0.000 1.119 60 R CA 0.758 56.604 56.100 -0.424 0.000 0.970 60 R CB -0.527 29.269 30.300 -0.841 0.000 0.864 60 R HN 0.230 nan 8.270 nan 0.000 0.440 61 I N -0.670 119.796 120.570 -0.173 0.000 2.252 61 I HA -0.271 3.899 4.170 0.000 0.000 0.245 61 I C 1.869 178.012 176.117 0.043 0.000 1.102 61 I CA 1.537 62.791 61.300 -0.078 0.000 1.385 61 I CB -0.361 37.571 38.000 -0.112 0.000 1.064 61 I HN 0.369 nan 8.210 nan 0.000 0.414 62 H N 0.198 119.225 119.070 -0.073 0.000 2.387 62 H HA -0.161 4.395 4.556 0.000 0.000 0.299 62 H C 2.129 177.468 175.328 0.019 0.000 1.090 62 H CA 0.838 56.855 56.048 -0.050 0.000 1.332 62 H CB 0.083 29.800 29.762 -0.074 0.000 1.386 62 H HN 0.423 nan 8.280 nan 0.000 0.516 63 Q N 0.207 120.066 119.800 0.098 0.000 2.291 63 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 63 Q C 2.236 178.272 176.000 0.060 0.000 0.970 63 Q CA 0.797 56.629 55.803 0.048 0.000 0.876 63 Q CB 0.202 28.912 28.738 -0.046 0.000 0.935 63 Q HN 0.425 nan 8.270 nan 0.000 0.455 64 A N 0.362 123.225 122.820 0.071 0.000 2.208 64 A HA 0.019 4.339 4.320 0.000 0.000 0.209 64 A C 0.449 178.121 177.584 0.146 0.000 1.161 64 A CA -0.435 51.648 52.037 0.077 0.000 0.782 64 A CB -0.388 18.647 19.000 0.058 0.000 0.816 64 A HN 0.416 nan 8.150 nan 0.000 0.477 65 F N 1.230 121.184 119.950 0.006 0.000 2.602 65 F HA 0.064 4.591 4.527 0.000 0.000 0.385 65 F C 1.087 176.887 175.800 -0.000 0.000 1.063 65 F CA 0.850 58.851 58.000 0.001 0.000 1.233 65 F CB 0.200 39.191 39.000 -0.014 0.000 1.067 65 F HN 0.527 nan 8.300 nan 0.000 0.564 66 Q N 2.377 121.947 119.800 -0.383 0.000 2.362 66 Q HA -0.330 4.010 4.340 0.000 0.000 0.220 66 Q C 0.417 176.311 176.000 -0.176 0.000 0.713 66 Q CA 1.349 56.897 55.803 -0.426 0.000 1.345 66 Q CB -1.699 26.618 28.738 -0.702 0.000 1.570 66 Q HN 0.939 nan 8.270 nan 0.000 0.701 67 N N -1.751 116.904 118.700 -0.074 0.000 2.113 67 N HA 0.045 4.785 4.740 0.000 0.000 0.223 67 N C -0.344 175.177 175.510 0.019 0.000 1.310 67 N CA -0.038 52.995 53.050 -0.028 0.000 0.896 67 N CB 1.177 39.650 38.487 -0.024 0.000 1.097 67 N HN -0.078 nan 8.380 nan 0.000 0.507 68 T N 0.873 115.452 114.554 0.042 0.000 2.829 68 T HA 0.294 4.644 4.350 0.000 0.000 0.280 68 T C -0.083 174.678 174.700 0.101 0.000 0.999 68 T CA -0.547 61.601 62.100 0.080 0.000 0.983 68 T CB 2.484 71.404 68.868 0.087 0.000 0.968 68 T HN 0.004 nan 8.240 nan 0.000 0.446 69 D N 0.879 121.364 120.400 0.140 0.000 2.366 69 D HA 0.171 4.811 4.640 0.000 0.000 0.205 69 D C -0.237 176.218 176.300 0.258 0.000 1.022 69 D CA 0.522 54.624 54.000 0.171 0.000 0.868 69 D CB 0.702 41.609 40.800 0.177 0.000 0.953 69 D HN 0.317 nan 8.370 nan 0.000 0.514 70 F N 0.674 120.679 119.950 0.093 0.000 2.650 70 F HA 0.385 4.912 4.527 0.000 0.000 0.310 70 F C -1.773 174.106 175.800 0.131 0.000 1.112 70 F CA -0.841 57.225 58.000 0.110 0.000 0.986 70 F CB 1.711 40.755 39.000 0.074 0.000 1.285 70 F HN -0.359 nan 8.300 nan 0.000 0.440 71 I N 5.723 126.377 120.570 0.140 0.000 2.509 71 I HA 0.487 4.657 4.170 0.000 0.000 0.293 71 I C -0.956 175.386 176.117 0.375 0.000 1.020 71 I CA -0.723 60.719 61.300 0.238 0.000 1.088 71 I CB 2.082 40.150 38.000 0.114 0.000 1.267 71 I HN 0.375 nan 8.210 nan 0.000 0.430 72 I N 7.130 127.906 120.570 0.345 0.000 2.355 72 I HA 0.479 4.649 4.170 0.000 0.000 0.288 72 I C -0.684 175.586 176.117 0.255 0.000 0.999 72 I CA -0.422 61.077 61.300 0.333 0.000 1.163 72 I CB 1.782 39.969 38.000 0.311 0.000 1.316 72 I HN 0.424 nan 8.210 nan 0.000 0.454 73 I N 6.675 127.377 120.570 0.221 0.000 2.533 73 I HA 0.400 4.570 4.170 0.000 0.000 0.290 73 I C -1.266 174.881 176.117 0.050 0.000 1.056 73 I CA -0.487 60.900 61.300 0.144 0.000 1.057 73 I CB 1.884 39.932 38.000 0.080 0.000 1.240 73 I HN 0.492 nan 8.210 nan 0.000 0.423 74 N N 9.404 128.126 118.700 0.037 0.000 2.621 74 N HA 0.400 5.140 4.740 0.000 0.000 0.237 74 N C -2.148 173.335 175.510 -0.045 0.000 0.997 74 N CA -2.412 50.559 53.050 -0.131 0.000 0.918 74 N CB 1.595 40.064 38.487 -0.031 0.000 1.122 74 N HN 0.379 nan 8.380 nan 0.000 0.510 75 P HA 0.102 nan 4.420 nan 0.000 0.242 75 P C 0.855 178.207 177.300 0.087 0.000 1.197 75 P CA 0.555 63.707 63.100 0.087 0.000 0.765 75 P CB 0.153 31.933 31.700 0.134 0.000 0.936 76 G N 1.155 110.010 108.800 0.092 0.000 2.566 76 G HA2 -0.357 3.603 3.960 0.000 0.000 0.280 76 G HA3 -0.357 3.603 3.960 0.000 0.000 0.280 76 G C 1.192 176.149 174.900 0.096 0.000 1.225 76 G CA 0.556 45.710 45.100 0.091 0.000 0.966 76 G HN 0.351 nan 8.290 nan 0.000 0.560 77 A N -1.448 121.376 122.820 0.006 0.000 2.070 77 A HA 0.245 4.565 4.320 0.000 0.000 0.220 77 A C 2.137 179.831 177.584 0.184 0.000 1.159 77 A CA 2.431 54.537 52.037 0.116 0.000 0.656 77 A CB -0.444 18.599 19.000 0.070 0.000 0.800 77 A HN 0.853 nan 8.150 nan 0.000 0.453 78 F N 0.018 120.020 119.950 0.086 0.000 2.494 78 F HA -0.070 4.458 4.527 0.001 0.000 0.298 78 F C 2.592 178.434 175.800 0.069 0.000 1.106 78 F CA 1.033 59.081 58.000 0.079 0.000 1.452 78 F CB -1.485 37.549 39.000 0.057 0.000 1.085 78 F HN 0.252 nan 8.300 nan 0.000 0.569 79 T N -1.309 113.328 114.554 0.139 0.000 2.881 79 T HA -0.163 4.187 4.350 0.000 0.000 0.270 79 T C 1.839 176.555 174.700 0.027 0.000 1.068 79 T CA 1.440 63.563 62.100 0.037 0.000 1.131 79 T CB -0.226 68.609 68.868 -0.055 0.000 0.871 79 T HN 0.317 nan 8.240 nan 0.000 0.479 80 H N -0.209 119.043 119.070 0.303 0.000 2.562 80 H HA 0.211 4.768 4.556 0.000 0.000 0.267 80 H C 2.363 177.903 175.328 0.353 0.000 0.959 80 H CA 1.534 57.748 56.048 0.277 0.000 1.204 80 H CB 0.037 29.951 29.762 0.253 0.000 1.430 80 H HN 0.570 nan 8.280 nan 0.000 0.545 81 T N -3.429 111.417 114.554 0.486 0.000 2.954 81 T HA 0.112 4.462 4.350 0.000 0.000 0.252 81 T C 0.994 175.831 174.700 0.228 0.000 0.983 81 T CA -0.199 62.145 62.100 0.407 0.000 0.941 81 T CB 0.011 69.054 68.868 0.291 0.000 1.141 81 T HN 0.009 nan 8.240 nan 0.000 0.500 82 S N 1.550 117.360 115.700 0.184 0.000 2.473 82 S HA 0.431 4.901 4.470 0.000 0.000 0.312 82 S C 1.085 175.596 174.600 -0.148 0.000 1.087 82 S CA -0.581 57.568 58.200 -0.084 0.000 1.077 82 S CB 0.235 63.300 63.200 -0.225 0.000 1.065 82 S HN 0.275 nan 8.310 nan 0.000 0.510 83 V N 5.189 124.889 119.914 -0.357 0.000 2.719 83 V HA -0.054 4.066 4.120 0.000 0.000 0.252 83 V C 2.558 178.529 176.094 -0.204 0.000 1.065 83 V CA 1.783 63.852 62.300 -0.386 0.000 1.086 83 V CB -0.957 30.564 31.823 -0.503 0.000 0.700 83 V HN 0.870 nan 8.190 nan 0.000 0.467 84 A N 0.264 122.962 122.820 -0.202 0.000 1.902 84 A HA -0.157 4.163 4.320 0.000 0.000 0.217 84 A C 2.162 179.656 177.584 -0.151 0.000 1.181 84 A CA 1.773 53.711 52.037 -0.165 0.000 0.623 84 A CB -0.456 18.433 19.000 -0.185 0.000 0.818 84 A HN 0.492 nan 8.150 nan 0.000 0.443 85 I N -1.045 119.424 120.570 -0.169 0.000 2.353 85 I HA -0.201 3.969 4.170 0.000 0.000 0.248 85 I C 2.680 178.723 176.117 -0.123 0.000 1.119 85 I CA 1.265 62.476 61.300 -0.149 0.000 1.417 85 I CB -0.304 37.617 38.000 -0.131 0.000 1.078 85 I HN 0.398 nan 8.210 nan 0.000 0.421 86 R N 1.220 121.674 120.500 -0.077 0.000 2.083 86 R HA -0.220 4.120 4.340 0.000 0.000 0.237 86 R C 1.640 177.917 176.300 -0.037 0.000 1.137 86 R CA 2.225 58.309 56.100 -0.028 0.000 0.951 86 R CB -0.260 30.067 30.300 0.044 0.000 0.851 86 R HN 0.265 nan 8.270 nan 0.000 0.434 87 D N 0.208 120.578 120.400 -0.050 0.000 2.219 87 D HA -0.066 4.574 4.640 0.000 0.000 0.205 87 D C 1.662 177.943 176.300 -0.032 0.000 0.970 87 D CA 1.250 55.228 54.000 -0.037 0.000 0.851 87 D CB -0.106 40.666 40.800 -0.047 0.000 0.943 87 D HN 0.410 nan 8.370 nan 0.000 0.488 88 A N 0.503 123.297 122.820 -0.044 0.000 1.873 88 A HA -0.078 4.242 4.320 0.000 0.000 0.215 88 A C 2.312 179.876 177.584 -0.033 0.000 1.186 88 A CA 0.732 52.768 52.037 -0.002 0.000 0.616 88 A CB -0.705 18.236 19.000 -0.099 0.000 0.823 88 A HN 0.191 nan 8.150 nan 0.000 0.442 89 L N -0.571 120.590 121.223 -0.104 0.000 2.083 89 L HA -0.164 4.176 4.340 0.000 0.000 0.209 89 L C 2.507 179.361 176.870 -0.028 0.000 1.083 89 L CA 0.957 55.715 54.840 -0.136 0.000 0.752 89 L CB -0.480 41.351 42.059 -0.379 0.000 0.899 89 L HN 0.369 nan 8.230 nan 0.000 0.433 90 L N -0.640 120.580 121.223 -0.004 0.000 2.109 90 L HA -0.131 4.209 4.340 0.000 0.000 0.207 90 L C 2.839 179.702 176.870 -0.013 0.000 1.086 90 L CA 0.924 55.779 54.840 0.026 0.000 0.760 90 L CB -0.669 41.409 42.059 0.031 0.000 0.910 90 L HN 0.222 nan 8.230 nan 0.000 0.437 91 A N 0.092 122.879 122.820 -0.054 0.000 1.972 91 A HA -0.134 4.187 4.320 0.000 0.000 0.219 91 A C 2.106 179.558 177.584 -0.221 0.000 1.169 91 A CA 1.777 53.733 52.037 -0.135 0.000 0.635 91 A CB -0.646 18.255 19.000 -0.166 0.000 0.810 91 A HN 0.347 nan 8.150 nan 0.000 0.446 92 V N -4.355 115.474 119.914 -0.141 0.000 3.649 92 V HA 0.192 4.312 4.120 0.000 0.000 0.275 92 V C 0.731 176.908 176.094 0.139 0.000 1.281 92 V CA 0.583 62.832 62.300 -0.084 0.000 1.143 92 V CB -0.936 30.919 31.823 0.053 0.000 0.892 92 V HN 0.527 nan 8.190 nan 0.000 0.441 93 S N 0.794 116.541 115.700 0.079 0.000 3.631 93 S HA -0.163 4.307 4.470 0.000 0.000 0.366 93 S C -0.044 174.620 174.600 0.106 0.000 0.993 93 S CA 1.090 59.350 58.200 0.101 0.000 1.167 93 S CB -1.844 61.427 63.200 0.119 0.000 0.909 93 S HN 0.750 nan 8.310 nan 0.000 0.478 94 I N 2.410 123.035 120.570 0.091 0.000 2.389 94 I HA 0.335 4.506 4.170 0.000 0.000 0.288 94 I C -1.807 174.315 176.117 0.009 0.000 0.999 94 I CA -2.367 58.965 61.300 0.053 0.000 1.129 94 I CB 1.644 39.681 38.000 0.062 0.000 1.288 94 I HN -0.011 nan 8.210 nan 0.000 0.444 95 P HA 0.124 nan 4.420 nan 0.000 0.268 95 P C -1.113 175.827 177.300 -0.599 0.000 1.205 95 P CA 0.297 63.209 63.100 -0.313 0.000 0.771 95 P CB 0.478 31.961 31.700 -0.362 0.000 0.858 96 F N 1.124 120.763 119.950 -0.517 0.000 2.626 96 F HA 0.721 5.248 4.527 0.000 0.000 0.311 96 F C -1.470 174.297 175.800 -0.054 0.000 1.088 96 F CA -1.721 56.063 58.000 -0.361 0.000 0.949 96 F CB 1.241 40.158 39.000 -0.137 0.000 1.322 96 F HN 0.248 nan 8.300 nan 0.000 0.461 97 I N 1.706 122.413 120.570 0.229 0.000 2.509 97 I HA 0.425 4.595 4.170 0.000 0.000 0.293 97 I C -1.131 175.114 176.117 0.213 0.000 1.020 97 I CA -0.470 60.920 61.300 0.150 0.000 1.088 97 I CB 1.769 39.940 38.000 0.285 0.000 1.267 97 I HN 0.933 nan 8.210 nan 0.000 0.430 98 E N 6.485 126.752 120.200 0.112 0.000 2.197 98 E HA 0.517 4.867 4.350 0.000 0.000 0.281 98 E C -1.734 174.838 176.600 -0.047 0.000 0.995 98 E CA -0.614 55.847 56.400 0.102 0.000 0.808 98 E CB 1.698 31.491 29.700 0.154 0.000 1.093 98 E HN 0.485 nan 8.360 nan 0.000 0.394 99 V N 5.002 124.791 119.914 -0.207 0.000 2.656 99 V HA 0.377 4.497 4.120 0.000 0.000 0.307 99 V C -0.707 175.055 176.094 -0.554 0.000 1.051 99 V CA -0.808 61.294 62.300 -0.330 0.000 0.893 99 V CB 1.915 33.448 31.823 -0.484 0.000 0.999 99 V HN 0.709 nan 8.190 nan 0.000 0.426 100 H N 4.103 123.074 119.070 -0.165 0.000 2.759 100 H HA 0.452 5.008 4.556 0.000 0.000 0.354 100 H C 0.374 175.629 175.328 -0.122 0.000 1.074 100 H CA -0.546 55.432 56.048 -0.117 0.000 1.226 100 H CB 2.522 32.253 29.762 -0.052 0.000 1.648 100 H HN 0.458 nan 8.280 nan 0.000 0.529 101 L N 1.322 122.538 121.223 -0.011 0.000 2.027 101 L HA -0.096 4.244 4.340 0.000 0.000 0.206 101 L C 1.309 178.288 176.870 0.181 0.000 1.074 101 L CA 1.085 55.902 54.840 -0.038 0.000 0.745 101 L CB -0.194 41.632 42.059 -0.388 0.000 0.898 101 L HN 0.432 nan 8.230 nan 0.000 0.433 102 S N -0.548 115.287 115.700 0.225 0.000 2.672 102 S HA 0.173 4.643 4.470 0.000 0.000 0.276 102 S C 0.031 174.688 174.600 0.094 0.000 1.207 102 S CA -0.822 57.497 58.200 0.199 0.000 1.002 102 S CB 1.260 64.571 63.200 0.186 0.000 0.998 102 S HN 0.156 nan 8.310 nan 0.000 0.542 103 N N 1.355 120.089 118.700 0.057 0.000 2.415 103 N HA 0.084 4.824 4.740 0.000 0.000 0.250 103 N C 1.215 176.691 175.510 -0.057 0.000 1.127 103 N CA -0.325 52.737 53.050 0.020 0.000 0.945 103 N CB 0.800 39.316 38.487 0.048 0.000 1.196 103 N HN 0.678 nan 8.380 nan 0.000 0.499 104 V N 2.076 121.876 119.914 -0.190 0.000 2.720 104 V HA -0.131 3.989 4.120 0.000 0.000 0.256 104 V C 1.448 177.401 176.094 -0.235 0.000 1.082 104 V CA 1.302 63.440 62.300 -0.269 0.000 1.101 104 V CB -0.791 30.793 31.823 -0.399 0.000 0.693 104 V HN 0.614 nan 8.190 nan 0.000 0.479 105 H N 0.951 120.018 119.070 -0.004 0.000 2.548 105 H HA 0.404 4.960 4.556 0.000 0.000 0.268 105 H C 2.077 177.405 175.328 -0.000 0.000 0.975 105 H CA 1.122 57.125 56.048 -0.074 0.000 1.195 105 H CB 0.177 29.834 29.762 -0.175 0.000 1.397 105 H HN 0.619 nan 8.280 nan 0.000 0.572 106 A N 0.946 123.817 122.820 0.085 0.000 2.379 106 A HA 0.172 4.492 4.320 0.000 0.000 0.236 106 A C 1.244 178.840 177.584 0.020 0.000 1.272 106 A CA -0.259 51.811 52.037 0.055 0.000 0.886 106 A CB 0.144 19.161 19.000 0.030 0.000 0.962 106 A HN 0.178 nan 8.150 nan 0.000 0.504 107 R N -0.386 120.112 120.500 -0.003 0.000 3.310 107 R HA 0.476 4.816 4.340 0.000 0.000 0.214 107 R C -0.687 175.482 176.300 -0.220 0.000 1.680 107 R CA -0.962 55.068 56.100 -0.116 0.000 0.927 107 R CB -0.039 30.154 30.300 -0.178 0.000 2.186 107 R HN 0.196 nan 8.270 nan 0.000 0.538 108 E N 1.618 121.557 120.200 -0.435 0.000 2.418 108 E HA 0.002 4.352 4.350 0.000 0.000 0.261 108 E C -1.882 174.235 176.600 -0.804 0.000 1.070 108 E CA -0.915 55.135 56.400 -0.584 0.000 0.931 108 E CB 0.245 29.449 29.700 -0.827 0.000 0.954 108 E HN 0.235 nan 8.360 nan 0.000 0.439 109 P HA -0.192 nan 4.420 nan 0.000 0.217 109 P C 0.761 177.690 177.300 -0.618 0.000 1.148 109 P CA 1.096 63.718 63.100 -0.795 0.000 0.828 109 P CB -0.018 31.505 31.700 -0.296 0.000 0.783 110 F N -0.802 118.941 119.950 -0.346 0.000 2.451 110 F HA 0.029 4.556 4.527 0.000 0.000 0.299 110 F C 1.587 177.165 175.800 -0.370 0.000 1.101 110 F CA 0.641 58.480 58.000 -0.267 0.000 1.436 110 F CB -1.228 37.650 39.000 -0.203 0.000 1.074 110 F HN -0.231 nan 8.300 nan 0.000 0.553 111 R N -0.300 119.745 120.500 -0.758 0.000 2.313 111 R HA 0.070 4.410 4.340 0.000 0.000 0.199 111 R C 1.243 177.479 176.300 -0.106 0.000 0.958 111 R CA 0.512 56.160 56.100 -0.753 0.000 1.047 111 R CB -0.646 29.241 30.300 -0.688 0.000 0.955 111 R HN 0.561 nan 8.270 nan 0.000 0.481 112 H N -1.407 117.605 119.070 -0.097 0.000 2.529 112 H HA 0.005 4.561 4.556 0.000 0.000 0.277 112 H C 0.498 175.901 175.328 0.125 0.000 0.999 112 H CA 0.007 56.086 56.048 0.052 0.000 1.256 112 H CB 0.284 30.087 29.762 0.069 0.000 1.402 112 H HN 0.086 nan 8.280 nan 0.000 0.566 113 H N 0.712 119.881 119.070 0.165 0.000 2.463 113 H HA 0.377 4.933 4.556 0.000 0.000 0.332 113 H C -0.906 174.495 175.328 0.123 0.000 1.127 113 H CA -0.231 55.871 56.048 0.091 0.000 1.238 113 H CB 1.913 31.675 29.762 0.000 0.000 1.478 113 H HN 0.071 nan 8.280 nan 0.000 0.499 114 S N 3.702 119.274 115.700 -0.213 0.000 2.546 114 S HA 0.293 4.763 4.470 0.000 0.000 0.274 114 S C -0.761 173.736 174.600 -0.173 0.000 1.121 114 S CA -0.557 57.623 58.200 -0.034 0.000 0.887 114 S CB 0.735 63.951 63.200 0.027 0.000 1.094 114 S HN 0.563 nan 8.310 nan 0.000 0.474 115 Y N 3.161 123.566 120.300 0.175 0.000 2.457 115 Y HA 0.440 4.990 4.550 0.000 0.000 0.263 115 Y C 1.137 177.112 175.900 0.125 0.000 1.164 115 Y CA 0.130 58.323 58.100 0.155 0.000 1.274 115 Y CB 0.239 38.799 38.460 0.167 0.000 1.097 115 Y HN 0.521 nan 8.280 nan 0.000 0.523 116 L N -2.912 118.464 121.223 0.256 0.000 2.624 116 L HA 0.054 4.394 4.340 0.000 0.000 0.222 116 L C 2.097 179.132 176.870 0.275 0.000 1.046 116 L CA 0.308 55.327 54.840 0.299 0.000 0.872 116 L CB -0.286 41.951 42.059 0.297 0.000 1.190 116 L HN -0.152 nan 8.230 nan 0.000 0.487 117 S N 1.117 116.915 115.700 0.163 0.000 2.374 117 S HA -0.209 4.261 4.470 0.000 0.000 0.227 117 S C 1.514 176.132 174.600 0.030 0.000 1.037 117 S CA 1.988 60.240 58.200 0.086 0.000 1.024 117 S CB -0.423 62.814 63.200 0.062 0.000 0.861 117 S HN 0.609 nan 8.310 nan 0.000 0.456 118 D N 1.379 121.802 120.400 0.037 0.000 2.312 118 D HA -0.070 4.570 4.640 0.000 0.000 0.211 118 D C 1.519 177.830 176.300 0.019 0.000 0.964 118 D CA 1.066 55.076 54.000 0.016 0.000 0.877 118 D CB -0.347 40.464 40.800 0.018 0.000 0.924 118 D HN 0.525 nan 8.370 nan 0.000 0.515 119 V N -3.508 116.440 119.914 0.058 0.000 3.528 119 V HA 0.595 4.716 4.120 0.000 0.000 0.294 119 V C 1.025 177.020 176.094 -0.165 0.000 1.404 119 V CA -0.352 61.980 62.300 0.053 0.000 1.065 119 V CB -0.382 31.557 31.823 0.194 0.000 0.904 119 V HN 0.272 nan 8.190 nan 0.000 0.435 120 A N 0.704 123.291 122.820 -0.389 0.000 2.287 120 A HA 0.604 4.925 4.320 0.000 0.000 0.273 120 A C 1.240 178.513 177.584 -0.518 0.000 1.091 120 A CA -0.012 51.401 52.037 -1.040 0.000 0.817 120 A CB 0.886 19.442 19.000 -0.739 0.000 1.069 120 A HN 0.216 nan 8.150 nan 0.000 0.492 121 K N -0.059 120.055 120.400 -0.478 0.000 2.057 121 K HA 0.162 4.482 4.320 0.000 0.000 0.206 121 K C 0.812 177.319 176.600 -0.155 0.000 1.050 121 K CA 1.665 57.855 56.287 -0.161 0.000 0.935 121 K CB -0.105 32.438 32.500 0.071 0.000 0.715 121 K HN 0.983 nan 8.250 nan 0.000 0.439 122 G N -1.973 106.703 108.800 -0.206 0.000 2.608 122 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 122 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 122 G C -1.814 172.998 174.900 -0.145 0.000 1.425 122 G CA -0.662 44.318 45.100 -0.200 0.000 0.787 122 G HN -0.097 nan 8.290 nan 0.000 0.484 123 V N 0.186 120.039 119.914 -0.101 0.000 2.841 123 V HA 0.614 4.735 4.120 0.000 0.000 0.310 123 V C -0.645 175.435 176.094 -0.024 0.000 1.090 123 V CA -0.597 61.685 62.300 -0.030 0.000 0.930 123 V CB 1.938 33.779 31.823 0.031 0.000 1.014 123 V HN 0.680 nan 8.190 nan 0.000 0.425 124 I N 2.994 123.561 120.570 -0.004 0.000 2.439 124 I HA 0.566 4.736 4.170 0.000 0.000 0.285 124 I C -0.968 175.171 176.117 0.037 0.000 1.021 124 I CA -0.121 61.184 61.300 0.009 0.000 1.091 124 I CB 1.686 39.691 38.000 0.009 0.000 1.242 124 I HN 0.545 nan 8.210 nan 0.000 0.439 125 C N 3.948 123.289 119.300 0.069 0.000 2.482 125 C HA 0.739 5.199 4.460 0.000 0.000 0.317 125 C C 1.023 176.063 174.990 0.083 0.000 1.197 125 C CA -0.126 58.947 59.018 0.092 0.000 1.432 125 C CB 0.856 28.657 27.740 0.102 0.000 2.062 125 C HN 1.105 nan 8.230 nan 0.000 0.471 126 G N 2.036 110.888 108.800 0.088 0.000 2.175 126 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 126 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 126 G C 0.217 175.179 174.900 0.103 0.000 0.982 126 G CA 0.253 45.410 45.100 0.095 0.000 0.641 126 G HN 0.718 nan 8.290 nan 0.000 0.527 127 L N 0.884 122.165 121.223 0.096 0.000 2.741 127 L HA 0.474 4.815 4.340 0.000 0.000 0.237 127 L C 1.819 178.742 176.870 0.089 0.000 1.178 127 L CA 0.153 55.061 54.840 0.113 0.000 0.973 127 L CB -0.473 41.693 42.059 0.177 0.000 1.255 127 L HN 0.887 nan 8.230 nan 0.000 0.498 128 G N 0.996 109.859 108.800 0.105 0.000 2.575 128 G HA2 -0.383 3.578 3.960 0.000 0.000 0.267 128 G HA3 -0.383 3.578 3.960 0.000 0.000 0.267 128 G C 0.898 175.790 174.900 -0.012 0.000 1.264 128 G CA 0.178 45.337 45.100 0.098 0.000 0.935 128 G HN 0.296 nan 8.290 nan 0.000 0.568 129 A N -0.675 122.151 122.820 0.010 0.000 2.019 129 A HA 0.008 4.329 4.320 0.000 0.000 0.219 129 A C 2.227 179.815 177.584 0.007 0.000 1.164 129 A CA 2.382 54.464 52.037 0.075 0.000 0.644 129 A CB -0.414 18.581 19.000 -0.010 0.000 0.805 129 A HN 0.711 nan 8.150 nan 0.000 0.449 130 K N -0.591 119.736 120.400 -0.121 0.000 2.280 130 K HA -0.078 4.242 4.320 0.000 0.000 0.202 130 K C 1.969 178.225 176.600 -0.574 0.000 1.047 130 K CA 0.715 56.786 56.287 -0.360 0.000 0.942 130 K CB -0.334 31.965 32.500 -0.335 0.000 0.739 130 K HN 0.490 nan 8.250 nan 0.000 0.457 131 G N 0.397 109.042 108.800 -0.259 0.000 2.432 131 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 131 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 131 G C 1.085 175.870 174.900 -0.192 0.000 1.135 131 G CA 0.709 45.706 45.100 -0.171 0.000 0.767 131 G HN 0.247 nan 8.290 nan 0.000 0.550 132 Y N 1.280 121.505 120.300 -0.125 0.000 2.242 132 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 132 Y C 2.616 178.478 175.900 -0.064 0.000 1.137 132 Y CA 1.197 59.258 58.100 -0.065 0.000 1.181 132 Y CB -0.046 38.374 38.460 -0.065 0.000 0.989 132 Y HN 0.136 nan 8.280 nan 0.000 0.527 133 D N -0.924 119.465 120.400 -0.019 0.000 2.097 133 D HA -0.190 4.451 4.640 0.000 0.000 0.195 133 D C 1.896 178.203 176.300 0.010 0.000 0.989 133 D CA 1.512 55.484 54.000 -0.047 0.000 0.827 133 D CB -0.585 40.101 40.800 -0.189 0.000 0.966 133 D HN 0.322 nan 8.370 nan 0.000 0.456 134 Y N 1.283 121.624 120.300 0.070 0.000 2.242 134 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 134 Y C 2.505 178.446 175.900 0.067 0.000 1.137 134 Y CA 0.269 58.400 58.100 0.052 0.000 1.181 134 Y CB -1.147 37.325 38.460 0.019 0.000 0.989 134 Y HN -0.080 nan 8.280 nan 0.000 0.527 135 A N -0.005 122.931 122.820 0.194 0.000 1.902 135 A HA -0.161 4.159 4.320 0.000 0.000 0.217 135 A C 2.263 179.928 177.584 0.135 0.000 1.181 135 A CA 1.635 53.773 52.037 0.168 0.000 0.623 135 A CB -1.064 18.021 19.000 0.142 0.000 0.818 135 A HN 0.396 nan 8.150 nan 0.000 0.443 136 L N 0.442 121.726 121.223 0.100 0.000 2.046 136 L HA -0.164 4.177 4.340 0.000 0.000 0.208 136 L C 2.049 178.890 176.870 -0.049 0.000 1.077 136 L CA 2.653 57.502 54.840 0.015 0.000 0.747 136 L CB -0.655 41.423 42.059 0.032 0.000 0.896 136 L HN 0.559 nan 8.230 nan 0.000 0.432 137 D N -1.205 119.216 120.400 0.035 0.000 2.123 137 D HA -0.294 4.346 4.640 0.000 0.000 0.196 137 D C 2.102 178.388 176.300 -0.024 0.000 0.992 137 D CA 1.483 55.497 54.000 0.022 0.000 0.833 137 D CB -0.113 40.759 40.800 0.120 0.000 0.954 137 D HN 0.407 nan 8.370 nan 0.000 0.455 138 F N 1.474 121.358 119.950 -0.109 0.000 2.146 138 F HA -0.039 4.488 4.527 0.000 0.000 0.298 138 F C 2.344 177.918 175.800 -0.377 0.000 1.096 138 F CA 1.530 59.432 58.000 -0.163 0.000 1.275 138 F CB -0.516 38.430 39.000 -0.089 0.000 1.008 138 F HN -0.004 nan 8.300 nan 0.000 0.480 139 A N 0.793 123.310 122.820 -0.505 0.000 1.883 139 A HA -0.209 4.111 4.320 0.000 0.000 0.217 139 A C 2.324 179.430 177.584 -0.796 0.000 1.186 139 A CA 2.189 53.536 52.037 -1.150 0.000 0.624 139 A CB -1.287 17.198 19.000 -0.859 0.000 0.822 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 I N 0.642 120.865 120.570 -0.579 0.000 2.226 140 I HA -0.272 3.898 4.170 0.000 0.000 0.245 140 I C 2.929 178.818 176.117 -0.381 0.000 1.100 140 I CA 1.668 62.615 61.300 -0.588 0.000 1.374 140 I CB -0.357 37.327 38.000 -0.526 0.000 1.057 140 I HN 0.551 nan 8.210 nan 0.000 0.413 141 S N 0.304 115.785 115.700 -0.364 0.000 2.383 141 S HA -0.191 4.279 4.470 0.000 0.000 0.229 141 S C 1.864 176.253 174.600 -0.351 0.000 1.030 141 S CA 1.025 59.041 58.200 -0.306 0.000 1.002 141 S CB -0.333 62.677 63.200 -0.316 0.000 0.829 141 S HN 0.392 nan 8.310 nan 0.000 0.467 142 E N 1.601 121.486 120.200 -0.524 0.000 2.072 142 E HA 0.079 4.429 4.350 0.000 0.000 0.190 142 E C 2.160 178.662 176.600 -0.162 0.000 0.982 142 E CA 0.844 57.016 56.400 -0.381 0.000 0.803 142 E CB -0.459 28.990 29.700 -0.418 0.000 0.755 142 E HN 0.573 nan 8.360 nan 0.000 0.453 143 L N 0.780 121.904 121.223 -0.164 0.000 2.201 143 L HA -0.163 4.178 4.340 0.000 0.000 0.212 143 L C 2.421 179.316 176.870 0.042 0.000 1.105 143 L CA 0.857 55.694 54.840 -0.005 0.000 0.775 143 L CB -0.324 41.754 42.059 0.033 0.000 0.913 143 L HN 0.104 nan 8.230 nan 0.000 0.440 144 Q N -0.283 119.517 119.800 -0.000 0.000 2.291 144 Q HA -0.141 4.200 4.340 0.000 0.000 0.205 144 Q C 2.040 178.042 176.000 0.003 0.000 0.970 144 Q CA 0.741 56.561 55.803 0.028 0.000 0.876 144 Q CB 0.109 28.851 28.738 0.006 0.000 0.935 144 Q HN 0.354 nan 8.270 nan 0.000 0.455 145 K N 0.625 121.012 120.400 -0.022 0.000 2.026 145 K HA -0.045 4.275 4.320 0.000 0.000 0.208 145 K C 1.394 177.999 176.600 0.008 0.000 1.048 145 K CA 0.863 57.141 56.287 -0.014 0.000 0.929 145 K CB -0.270 32.215 32.500 -0.026 0.000 0.713 145 K HN 0.220 nan 8.250 nan 0.000 0.439 146 I N 0.000 120.583 120.570 0.021 0.000 2.984 146 I HA 0.000 4.170 4.170 0.000 0.000 0.288 146 I CA 0.000 61.319 61.300 0.032 0.000 1.566 146 I CB 0.000 38.030 38.000 0.049 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494