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 2gll_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.943 176.870 0.122 0.000 1.165 8 L CA 0.000 54.947 54.840 0.178 0.000 0.813 8 L CB 0.000 42.181 42.059 0.204 0.000 0.961 9 Q N 1.696 121.513 119.800 0.027 0.000 2.226 9 Q HA 0.421 4.761 4.340 0.000 0.000 0.171 9 Q C -0.173 175.791 176.000 -0.061 0.000 1.077 9 Q CA 0.140 55.837 55.803 -0.178 0.000 1.135 9 Q CB 0.696 29.127 28.738 -0.512 0.000 1.413 9 Q HN 0.587 nan 8.270 nan 0.000 0.589 10 S N -1.733 113.863 115.700 -0.174 0.000 2.787 10 S HA 0.103 4.573 4.470 0.000 0.000 0.255 10 S C -0.591 173.975 174.600 -0.057 0.000 1.051 10 S CA -0.199 58.015 58.200 0.023 0.000 1.124 10 S CB 0.537 63.751 63.200 0.023 0.000 1.104 10 S HN 0.462 nan 8.310 nan 0.000 0.623 11 Q N 0.795 120.378 119.800 -0.361 0.000 2.310 11 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 11 Q C -1.950 173.680 176.000 -0.617 0.000 1.025 11 Q CA -0.149 55.446 55.803 -0.346 0.000 0.772 11 Q CB 1.407 29.990 28.738 -0.258 0.000 1.253 11 Q HN 0.366 nan 8.270 nan 0.000 0.450 12 F N 2.271 122.029 119.950 -0.320 0.000 2.565 12 F HA 0.538 5.065 4.527 0.000 0.000 0.313 12 F C -0.273 175.375 175.800 -0.253 0.000 1.091 12 F CA -0.636 57.276 58.000 -0.146 0.000 0.915 12 F CB 1.291 40.234 39.000 -0.094 0.000 1.208 12 F HN 0.351 nan 8.300 nan 0.000 0.453 13 F N 1.566 121.815 119.950 0.498 0.000 2.461 13 F HA 0.396 4.923 4.527 0.000 0.000 0.337 13 F C 1.416 177.223 175.800 0.011 0.000 1.079 13 F CA -0.706 57.363 58.000 0.115 0.000 1.032 13 F CB 0.348 39.352 39.000 0.007 0.000 1.327 13 F HN 0.381 nan 8.300 nan 0.000 0.491 14 I N 1.136 121.780 120.570 0.123 0.000 2.248 14 I HA -0.258 3.912 4.170 0.000 0.000 0.248 14 I C 2.343 178.478 176.117 0.030 0.000 1.107 14 I CA 1.662 62.981 61.300 0.031 0.000 1.373 14 I CB -0.668 37.338 38.000 0.010 0.000 1.055 14 I HN 0.752 nan 8.210 nan 0.000 0.418 15 E N -0.617 119.559 120.200 -0.040 0.000 2.118 15 E HA -0.301 4.049 4.350 0.000 0.000 0.195 15 E C 2.014 178.633 176.600 0.032 0.000 0.992 15 E CA 1.804 58.156 56.400 -0.080 0.000 0.804 15 E CB -0.265 29.306 29.700 -0.215 0.000 0.741 15 E HN 0.740 nan 8.360 nan 0.000 0.458 16 H N 0.045 119.294 119.070 0.297 0.000 2.343 16 H HA 0.027 4.583 4.556 0.000 0.000 0.303 16 H C 2.278 177.895 175.328 0.480 0.000 1.068 16 H CA 1.364 57.718 56.048 0.509 0.000 1.359 16 H CB 0.014 30.077 29.762 0.502 0.000 1.402 16 H HN 0.130 nan 8.280 nan 0.000 0.515 17 I N 0.345 121.138 120.570 0.372 0.000 2.208 17 I HA -0.257 3.913 4.170 0.000 0.000 0.245 17 I C 1.842 178.056 176.117 0.160 0.000 1.097 17 I CA 0.729 62.160 61.300 0.217 0.000 1.363 17 I CB -0.125 37.847 38.000 -0.046 0.000 1.051 17 I HN 0.202 nan 8.210 nan 0.000 0.413 18 L N 0.305 121.600 121.223 0.121 0.000 2.127 18 L HA -0.230 4.110 4.340 0.000 0.000 0.211 18 L C 2.354 179.258 176.870 0.056 0.000 1.089 18 L CA 1.869 56.751 54.840 0.070 0.000 0.757 18 L CB -0.798 41.295 42.059 0.056 0.000 0.899 18 L HN 0.316 nan 8.230 nan 0.000 0.434 19 Q N -1.791 118.074 119.800 0.107 0.000 2.451 19 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 19 Q C 1.380 177.312 176.000 -0.114 0.000 0.947 19 Q CA 0.323 56.136 55.803 0.016 0.000 0.937 19 Q CB 0.508 29.294 28.738 0.079 0.000 1.025 19 Q HN 0.396 nan 8.270 nan 0.000 0.511 20 I N -0.499 120.031 120.570 -0.067 0.000 3.132 20 I HA 0.067 4.237 4.170 0.000 0.000 0.255 20 I C 0.869 176.757 176.117 -0.382 0.000 1.118 20 I CA 0.418 61.578 61.300 -0.233 0.000 1.463 20 I CB -0.470 37.386 38.000 -0.238 0.000 1.356 20 I HN 0.083 nan 8.210 nan 0.000 0.463 21 L N 3.342 124.402 121.223 -0.272 0.000 2.417 21 L HA 0.132 4.472 4.340 0.000 0.000 0.268 21 L C -1.195 175.612 176.870 -0.105 0.000 1.158 21 L CA -0.963 53.707 54.840 -0.284 0.000 0.819 21 L CB 0.337 42.334 42.059 -0.103 0.000 1.112 21 L HN 0.035 nan 8.230 nan 0.000 0.458 22 P HA -0.022 nan 4.420 nan 0.000 0.240 22 P C 0.015 177.257 177.300 -0.096 0.000 1.190 22 P CA 0.343 63.385 63.100 -0.097 0.000 0.781 22 P CB 0.137 31.751 31.700 -0.143 0.000 0.931 23 H N 0.809 119.820 119.070 -0.099 0.000 2.972 23 H HA 0.245 4.801 4.556 0.000 0.000 0.343 23 H C 1.061 176.365 175.328 -0.041 0.000 1.054 23 H CA 0.783 56.789 56.048 -0.070 0.000 1.412 23 H CB 0.265 29.981 29.762 -0.075 0.000 1.385 23 H HN -0.066 nan 8.280 nan 0.000 0.600 24 R N 1.043 121.589 120.500 0.076 0.000 2.869 24 R HA 0.200 4.540 4.340 0.000 0.000 0.263 24 R C -0.935 175.421 176.300 0.092 0.000 1.066 24 R CA -1.301 54.846 56.100 0.079 0.000 0.960 24 R CB 0.849 31.181 30.300 0.055 0.000 1.221 24 R HN 0.662 nan 8.270 nan 0.000 0.474 25 Y N 3.694 123.997 120.300 0.006 0.000 2.712 25 Y HA 0.067 4.617 4.550 0.000 0.000 0.333 25 Y C -1.151 174.744 175.900 -0.007 0.000 1.225 25 Y CA -0.377 57.723 58.100 0.000 0.000 1.499 25 Y CB 0.620 39.077 38.460 -0.005 0.000 1.288 25 Y HN 0.288 nan 8.280 nan 0.000 0.575 26 P HA 0.172 nan 4.420 nan 0.000 0.240 26 P C -0.596 176.483 177.300 -0.368 0.000 1.854 26 P CA 0.101 62.640 63.100 -0.935 0.000 1.081 26 P CB 0.348 31.349 31.700 -1.164 0.000 1.646 27 M N 0.046 119.550 119.600 -0.160 0.000 2.504 27 M HA 0.206 4.686 4.480 0.000 0.000 0.370 27 M C -0.166 176.160 176.300 0.044 0.000 1.110 27 M CA -0.569 54.705 55.300 -0.043 0.000 0.938 27 M CB 0.607 33.206 32.600 -0.001 0.000 1.460 27 M HN 0.014 nan 8.290 nan 0.000 0.535 28 L N 2.007 123.245 121.223 0.025 0.000 2.270 28 L HA 0.404 4.744 4.340 0.000 0.000 0.286 28 L C -0.156 176.710 176.870 -0.007 0.000 1.059 28 L CA 0.348 55.197 54.840 0.016 0.000 0.839 28 L CB 0.204 42.291 42.059 0.047 0.000 1.221 28 L HN 0.254 nan 8.230 nan 0.000 0.431 29 L N 6.033 127.237 121.223 -0.031 0.000 3.062 29 L HA 0.381 4.721 4.340 0.000 0.000 0.255 29 L C -0.660 176.262 176.870 0.088 0.000 1.274 29 L CA -0.274 54.597 54.840 0.052 0.000 1.047 29 L CB 0.256 42.392 42.059 0.130 0.000 1.402 29 L HN 0.328 nan 8.230 nan 0.000 0.550 30 V N -1.286 118.626 119.914 -0.004 0.000 2.525 30 V HA 0.284 4.404 4.120 0.000 0.000 0.299 30 V C -0.110 175.910 176.094 -0.124 0.000 1.034 30 V CA -0.519 61.779 62.300 -0.003 0.000 0.863 30 V CB 2.201 33.968 31.823 -0.094 0.000 0.999 30 V HN 0.097 nan 8.190 nan 0.000 0.423 31 D N 2.652 122.916 120.400 -0.226 0.000 2.338 31 D HA 0.159 4.799 4.640 0.000 0.000 0.208 31 D C 0.799 176.877 176.300 -0.370 0.000 0.997 31 D CA 0.542 54.378 54.000 -0.273 0.000 0.880 31 D CB 1.055 41.682 40.800 -0.288 0.000 0.980 31 D HN 0.486 nan 8.370 nan 0.000 0.509 32 R N 0.213 120.373 120.500 -0.567 0.000 2.629 32 R HA 0.309 4.649 4.340 0.000 0.000 0.266 32 R C -1.870 174.159 176.300 -0.453 0.000 1.051 32 R CA -0.544 55.231 56.100 -0.542 0.000 0.895 32 R CB 1.614 31.514 30.300 -0.666 0.000 1.246 32 R HN -0.238 nan 8.270 nan 0.000 0.459 33 I N 3.631 123.988 120.570 -0.354 0.000 2.339 33 I HA 0.202 4.372 4.170 0.000 0.000 0.290 33 I C 1.336 177.378 176.117 -0.125 0.000 0.994 33 I CA -0.375 60.788 61.300 -0.228 0.000 1.191 33 I CB 1.377 39.223 38.000 -0.255 0.000 1.343 33 I HN 0.901 nan 8.210 nan 0.000 0.458 34 T N 1.086 115.612 114.554 -0.045 0.000 3.015 34 T HA 0.272 4.622 4.350 0.000 0.000 0.250 34 T C 0.572 175.264 174.700 -0.014 0.000 1.057 34 T CA 0.135 62.215 62.100 -0.033 0.000 1.066 34 T CB 0.821 69.693 68.868 0.006 0.000 0.959 34 T HN 0.555 nan 8.240 nan 0.000 0.488 35 E N 0.107 120.314 120.200 0.013 0.000 2.321 35 E HA 0.622 4.972 4.350 0.000 0.000 0.278 35 E C -2.155 174.497 176.600 0.086 0.000 0.902 35 E CA -0.670 55.754 56.400 0.040 0.000 0.758 35 E CB 2.887 32.599 29.700 0.020 0.000 1.213 35 E HN 0.214 nan 8.360 nan 0.000 0.426 36 L N 2.628 123.925 121.223 0.124 0.000 2.505 36 L HA 0.374 4.714 4.340 0.000 0.000 0.266 36 L C -1.644 175.300 176.870 0.123 0.000 0.954 36 L CA -0.260 54.672 54.840 0.154 0.000 0.852 36 L CB 1.859 44.086 42.059 0.281 0.000 1.282 36 L HN 0.522 nan 8.230 nan 0.000 0.403 37 Q N 3.848 123.705 119.800 0.094 0.000 2.347 37 Q HA 0.505 4.845 4.340 0.000 0.000 0.265 37 Q C -0.268 175.773 176.000 0.068 0.000 1.024 37 Q CA -0.674 55.176 55.803 0.079 0.000 0.731 37 Q CB 2.255 31.036 28.738 0.071 0.000 1.245 37 Q HN 0.764 nan 8.270 nan 0.000 0.472 38 A N 2.929 125.785 122.820 0.061 0.000 2.580 38 A HA -0.075 4.245 4.320 0.000 0.000 0.244 38 A C 0.429 178.046 177.584 0.054 0.000 1.045 38 A CA 0.940 53.001 52.037 0.039 0.000 0.761 38 A CB -0.433 18.589 19.000 0.037 0.000 0.962 38 A HN 1.096 nan 8.150 nan 0.000 0.512 39 N N 0.423 119.163 118.700 0.066 0.000 2.815 39 N HA -0.277 4.463 4.740 0.000 0.000 0.247 39 N C 0.825 176.402 175.510 0.113 0.000 1.030 39 N CA 1.909 55.007 53.050 0.080 0.000 0.881 39 N CB -0.795 37.709 38.487 0.029 0.000 1.134 39 N HN 0.862 nan 8.380 nan 0.000 0.582 40 Q N -0.678 119.186 119.800 0.106 0.000 2.579 40 Q HA 0.217 4.557 4.340 0.000 0.000 0.198 40 Q C -0.082 175.980 176.000 0.104 0.000 0.769 40 Q CA 0.541 56.406 55.803 0.103 0.000 0.861 40 Q CB 0.590 29.378 28.738 0.082 0.000 1.227 40 Q HN 0.392 nan 8.270 nan 0.000 0.615 41 K N -0.377 120.077 120.400 0.090 0.000 2.548 41 K HA 0.712 5.032 4.320 0.000 0.000 0.282 41 K C -1.519 175.126 176.600 0.076 0.000 1.006 41 K CA -0.777 55.563 56.287 0.088 0.000 0.892 41 K CB 2.166 34.719 32.500 0.089 0.000 1.499 41 K HN 0.117 nan 8.250 nan 0.000 0.433 42 I N 0.738 121.349 120.570 0.069 0.000 2.787 42 I HA 0.434 4.604 4.170 0.000 0.000 0.294 42 I C -1.841 174.283 176.117 0.011 0.000 1.365 42 I CA -1.029 60.302 61.300 0.052 0.000 1.029 42 I CB 2.280 40.315 38.000 0.059 0.000 1.313 42 I HN 0.496 nan 8.210 nan 0.000 0.431 43 V N 6.637 126.533 119.914 -0.029 0.000 2.531 43 V HA 0.934 5.054 4.120 0.000 0.000 0.301 43 V C -0.079 175.970 176.094 -0.076 0.000 1.034 43 V CA -0.146 62.068 62.300 -0.144 0.000 0.865 43 V CB 1.194 32.890 31.823 -0.212 0.000 0.995 43 V HN 0.866 nan 8.190 nan 0.000 0.424 44 A N 4.583 127.378 122.820 -0.040 0.000 2.552 44 A HA 1.072 5.392 4.320 0.000 0.000 0.288 44 A C -1.578 176.043 177.584 0.062 0.000 1.193 44 A CA -0.606 51.440 52.037 0.015 0.000 0.713 44 A CB 2.239 21.237 19.000 -0.002 0.000 1.305 44 A HN 1.478 nan 8.150 nan 0.000 0.424 45 Y N -1.278 118.924 120.300 -0.164 0.000 2.638 45 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 45 Y C -1.046 174.704 175.900 -0.250 0.000 1.155 45 Y CA -1.002 56.893 58.100 -0.342 0.000 1.046 45 Y CB 1.417 39.715 38.460 -0.270 0.000 1.303 45 Y HN 0.744 nan 8.280 nan 0.000 0.460 46 K N 2.612 122.864 120.400 -0.247 0.000 2.471 46 K HA 0.426 4.746 4.320 0.000 0.000 0.252 46 K C -1.568 174.988 176.600 -0.074 0.000 0.938 46 K CA -0.769 55.414 56.287 -0.173 0.000 0.796 46 K CB 1.240 33.689 32.500 -0.084 0.000 1.161 46 K HN 0.865 nan 8.250 nan 0.000 0.425 47 N N 3.511 122.205 118.700 -0.011 0.000 2.520 47 N HA 0.208 4.948 4.740 0.000 0.000 0.273 47 N C -0.503 174.974 175.510 -0.055 0.000 1.155 47 N CA -0.122 52.943 53.050 0.025 0.000 0.967 47 N CB 0.572 39.105 38.487 0.076 0.000 1.092 47 N HN 0.449 nan 8.380 nan 0.000 0.457 48 I N 1.104 121.637 120.570 -0.061 0.000 2.339 48 I HA 0.275 4.445 4.170 0.000 0.000 0.290 48 I C 0.825 176.997 176.117 0.091 0.000 0.994 48 I CA -0.306 60.966 61.300 -0.046 0.000 1.191 48 I CB 0.695 38.635 38.000 -0.100 0.000 1.343 48 I HN 0.289 nan 8.210 nan 0.000 0.458 49 T N 4.359 119.032 114.554 0.198 0.000 2.906 49 T HA 0.370 4.720 4.350 0.000 0.000 0.295 49 T C 0.582 175.473 174.700 0.319 0.000 1.075 49 T CA -0.393 61.831 62.100 0.207 0.000 1.005 49 T CB 1.100 70.063 68.868 0.159 0.000 1.136 49 T HN 0.353 nan 8.240 nan 0.000 0.498 50 F N 3.119 123.109 119.950 0.067 0.000 2.234 50 F HA 0.150 4.677 4.527 0.000 0.000 0.299 50 F C 1.613 177.545 175.800 0.220 0.000 1.087 50 F CA 1.041 59.056 58.000 0.024 0.000 1.340 50 F CB -0.068 38.895 39.000 -0.061 0.000 1.031 50 F HN 0.580 nan 8.300 nan 0.000 0.500 51 N N 1.864 120.678 118.700 0.190 0.000 2.926 51 N HA -0.030 4.710 4.740 0.000 0.000 0.284 51 N C -1.218 174.349 175.510 0.095 0.000 1.303 51 N CA 0.262 53.378 53.050 0.111 0.000 1.062 51 N CB -0.630 37.940 38.487 0.139 0.000 1.389 51 N HN 0.396 nan 8.380 nan 0.000 0.538 52 E N -0.923 119.333 120.200 0.094 0.000 2.210 52 E HA 0.047 4.398 4.350 0.000 0.000 0.266 52 E C -0.128 176.445 176.600 -0.046 0.000 0.883 52 E CA -0.619 55.816 56.400 0.058 0.000 0.761 52 E CB 1.567 31.290 29.700 0.039 0.000 1.156 52 E HN 0.123 nan 8.360 nan 0.000 0.412 53 D N 1.986 122.366 120.400 -0.032 0.000 2.158 53 D HA -0.182 4.458 4.640 0.000 0.000 0.197 53 D C 1.636 177.852 176.300 -0.141 0.000 0.995 53 D CA 1.017 54.983 54.000 -0.058 0.000 0.846 53 D CB 0.151 40.946 40.800 -0.008 0.000 0.941 53 D HN 0.291 nan 8.370 nan 0.000 0.456 54 V N -0.477 119.283 119.914 -0.257 0.000 2.546 54 V HA -0.233 3.887 4.120 0.000 0.000 0.254 54 V C 1.925 177.816 176.094 -0.339 0.000 1.076 54 V CA 1.594 63.677 62.300 -0.360 0.000 1.087 54 V CB -0.660 30.845 31.823 -0.531 0.000 0.674 54 V HN 0.270 nan 8.190 nan 0.000 0.470 55 F N 0.085 119.949 119.950 -0.144 0.000 2.451 55 F HA -0.070 4.457 4.527 0.000 0.000 0.299 55 F C 2.299 178.026 175.800 -0.121 0.000 1.101 55 F CA 1.017 58.930 58.000 -0.146 0.000 1.436 55 F CB -0.332 38.507 39.000 -0.270 0.000 1.074 55 F HN 0.247 nan 8.300 nan 0.000 0.553 56 N N 0.264 118.975 118.700 0.018 0.000 2.272 56 N HA -0.119 4.621 4.740 0.000 0.000 0.185 56 N C 1.869 177.413 175.510 0.056 0.000 1.014 56 N CA 1.475 54.544 53.050 0.032 0.000 0.870 56 N CB -0.373 38.117 38.487 0.005 0.000 0.975 56 N HN 0.335 nan 8.380 nan 0.000 0.433 57 G N -2.151 106.663 108.800 0.023 0.000 3.596 57 G HA2 0.028 3.988 3.960 0.000 0.000 0.274 57 G HA3 0.028 3.988 3.960 0.000 0.000 0.274 57 G C -0.264 174.626 174.900 -0.016 0.000 1.007 57 G CA -0.152 44.968 45.100 0.033 0.000 0.825 57 G HN 0.316 nan 8.290 nan 0.000 0.508 58 H N -0.347 118.581 119.070 -0.237 0.000 2.490 58 H HA 0.546 5.102 4.556 0.000 0.000 0.230 58 H C -1.363 173.694 175.328 -0.452 0.000 1.417 58 H CA -0.583 54.998 56.048 -0.778 0.000 1.449 58 H CB -0.161 29.167 29.762 -0.724 0.000 1.649 58 H HN 0.048 nan 8.280 nan 0.000 0.519 59 F N 1.365 121.373 119.950 0.098 0.000 2.620 59 F HA 0.475 5.002 4.527 0.000 0.000 0.320 59 F C -2.157 173.694 175.800 0.085 0.000 1.069 59 F CA -2.716 55.298 58.000 0.025 0.000 0.953 59 F CB 1.376 40.327 39.000 -0.083 0.000 1.322 59 F HN 0.161 nan 8.300 nan 0.000 0.479 60 P HA -0.017 nan 4.420 nan 0.000 0.264 60 P C -0.422 176.979 177.300 0.168 0.000 1.193 60 P CA 0.488 63.702 63.100 0.190 0.000 0.763 60 P CB 0.458 32.242 31.700 0.141 0.000 0.810 61 N N -0.102 118.694 118.700 0.161 0.000 2.800 61 N HA -0.207 4.533 4.740 0.000 0.000 0.250 61 N C -0.047 175.525 175.510 0.103 0.000 1.078 61 N CA 1.258 54.373 53.050 0.108 0.000 0.804 61 N CB -1.213 37.314 38.487 0.067 0.000 1.135 61 N HN 0.528 nan 8.380 nan 0.000 0.565 62 K N -0.017 120.480 120.400 0.161 0.000 2.956 62 K HA 0.202 4.522 4.320 0.000 0.000 0.239 62 K C -2.917 173.816 176.600 0.220 0.000 1.253 62 K CA -0.927 55.454 56.287 0.157 0.000 0.963 62 K CB 0.941 33.527 32.500 0.143 0.000 1.297 62 K HN -0.146 nan 8.250 nan 0.000 0.566 63 P HA 0.208 nan 4.420 nan 0.000 0.270 63 P C -0.536 176.848 177.300 0.140 0.000 1.242 63 P CA -0.186 62.957 63.100 0.072 0.000 0.768 63 P CB 0.573 32.096 31.700 -0.296 0.000 0.820 64 I N 4.723 125.553 120.570 0.432 0.000 2.478 64 I HA 0.239 4.409 4.170 0.000 0.000 0.287 64 I C -0.019 176.502 176.117 0.674 0.000 1.042 64 I CA -1.133 60.446 61.300 0.465 0.000 1.067 64 I CB 1.264 39.474 38.000 0.349 0.000 1.233 64 I HN 0.228 nan 8.210 nan 0.000 0.431 65 F N 8.518 128.733 119.950 0.443 0.000 2.506 65 F HA 0.337 4.864 4.527 0.000 0.000 0.371 65 F C -1.818 173.960 175.800 -0.035 0.000 1.078 65 F CA -1.731 56.365 58.000 0.161 0.000 1.195 65 F CB 0.528 39.629 39.000 0.168 0.000 1.099 65 F HN 0.259 nan 8.300 nan 0.000 0.548 66 P HA 0.026 nan 4.420 nan 0.000 0.261 66 P C 0.697 177.685 177.300 -0.521 0.000 1.183 66 P CA 0.588 63.224 63.100 -0.774 0.000 0.761 66 P CB 0.738 31.790 31.700 -1.080 0.000 0.785 67 G N 3.050 111.570 108.800 -0.466 0.000 2.469 67 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 67 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 67 G C 1.367 176.162 174.900 -0.176 0.000 1.150 67 G CA 1.116 45.842 45.100 -0.623 0.000 0.763 67 G HN 0.493 nan 8.290 nan 0.000 0.561 68 V N -0.882 118.920 119.914 -0.186 0.000 2.594 68 V HA -0.003 4.117 4.120 0.000 0.000 0.253 68 V C 2.590 178.638 176.094 -0.076 0.000 1.069 68 V CA 1.435 63.707 62.300 -0.047 0.000 1.082 68 V CB -0.491 31.265 31.823 -0.112 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.636 120.448 121.223 -0.232 0.000 2.313 69 L HA 0.077 4.418 4.340 0.000 0.000 0.214 69 L C 2.517 179.442 176.870 0.090 0.000 1.119 69 L CA 1.176 55.882 54.840 -0.225 0.000 0.809 69 L CB -0.342 41.297 42.059 -0.701 0.000 0.933 69 L HN 0.302 nan 8.230 nan 0.000 0.449 70 I N -0.977 119.717 120.570 0.206 0.000 2.353 70 I HA -0.198 3.972 4.170 0.000 0.000 0.248 70 I C 2.358 178.651 176.117 0.293 0.000 1.119 70 I CA 0.742 62.299 61.300 0.429 0.000 1.417 70 I CB -0.138 38.141 38.000 0.464 0.000 1.078 70 I HN -0.001 nan 8.210 nan 0.000 0.421 71 V N 0.714 120.773 119.914 0.242 0.000 2.427 71 V HA -0.243 3.877 4.120 0.000 0.000 0.248 71 V C 2.504 178.723 176.094 0.208 0.000 1.051 71 V CA 1.930 64.355 62.300 0.208 0.000 1.048 71 V CB -0.608 31.322 31.823 0.179 0.000 0.666 71 V HN 0.398 nan 8.190 nan 0.000 0.456 72 E N 1.385 121.692 120.200 0.177 0.000 2.058 72 E HA -0.161 4.189 4.350 0.000 0.000 0.194 72 E C 2.228 178.817 176.600 -0.018 0.000 0.997 72 E CA 1.851 58.365 56.400 0.191 0.000 0.801 72 E CB -0.913 28.857 29.700 0.115 0.000 0.746 72 E HN 0.450 nan 8.360 nan 0.000 0.450 73 G N 0.160 108.899 108.800 -0.101 0.000 2.422 73 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 73 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 73 G C 1.626 175.942 174.900 -0.975 0.000 1.146 73 G CA 1.158 45.961 45.100 -0.495 0.000 0.769 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 M N 0.701 119.919 119.600 -0.636 0.000 2.175 74 M HA 0.048 4.528 4.480 0.000 0.000 0.264 74 M C 3.020 179.175 176.300 -0.241 0.000 1.063 74 M CA 1.257 56.313 55.300 -0.407 0.000 1.119 74 M CB -0.161 32.407 32.600 -0.052 0.000 1.377 74 M HN 0.311 nan 8.290 nan 0.000 0.415 75 A N 0.156 122.874 122.820 -0.169 0.000 1.898 75 A HA -0.187 4.133 4.320 0.000 0.000 0.216 75 A C 2.011 179.431 177.584 -0.273 0.000 1.181 75 A CA 1.425 53.322 52.037 -0.234 0.000 0.620 75 A CB -0.635 18.115 19.000 -0.416 0.000 0.819 75 A HN 0.545 nan 8.150 nan 0.000 0.442 76 Q N -0.324 119.282 119.800 -0.323 0.000 2.119 76 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 76 Q C 2.406 178.250 176.000 -0.261 0.000 0.972 76 Q CA 1.596 57.174 55.803 -0.375 0.000 0.847 76 Q CB -0.191 28.238 28.738 -0.515 0.000 0.903 76 Q HN 0.631 nan 8.270 nan 0.000 0.433 77 S N 0.398 115.937 115.700 -0.269 0.000 2.368 77 S HA -0.115 4.355 4.470 0.000 0.000 0.224 77 S C 1.952 176.509 174.600 -0.073 0.000 1.029 77 S CA 1.105 59.216 58.200 -0.149 0.000 0.988 77 S CB -0.535 62.588 63.200 -0.127 0.000 0.838 77 S HN 0.634 nan 8.310 nan 0.000 0.462 78 G N 1.305 110.044 108.800 -0.102 0.000 2.440 78 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 78 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 78 G C 1.472 176.297 174.900 -0.125 0.000 1.154 78 G CA 0.982 46.038 45.100 -0.074 0.000 0.767 78 G HN 0.561 nan 8.290 nan 0.000 0.552 79 G N 0.326 109.054 108.800 -0.121 0.000 2.440 79 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 79 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 79 G C 1.636 176.492 174.900 -0.073 0.000 1.154 79 G CA 0.935 45.994 45.100 -0.069 0.000 0.767 79 G HN 0.365 nan 8.290 nan 0.000 0.552 80 F N 0.659 120.452 119.950 -0.262 0.000 2.134 80 F HA -0.011 4.516 4.527 0.000 0.000 0.299 80 F C 2.329 177.987 175.800 -0.237 0.000 1.097 80 F CA 1.299 59.131 58.000 -0.280 0.000 1.264 80 F CB -0.185 38.651 39.000 -0.273 0.000 1.001 80 F HN 0.128 nan 8.300 nan 0.000 0.479 81 L N 0.743 121.917 121.223 -0.081 0.000 1.989 81 L HA -0.103 4.237 4.340 0.000 0.000 0.211 81 L C 2.488 179.041 176.870 -0.528 0.000 1.071 81 L CA 2.202 56.920 54.840 -0.203 0.000 0.749 81 L CB -1.493 40.492 42.059 -0.123 0.000 0.890 81 L HN 0.147 nan 8.230 nan 0.000 0.431 82 A N -0.782 121.542 122.820 -0.828 0.000 1.865 82 A HA -0.244 4.077 4.320 0.000 0.000 0.217 82 A C 2.142 179.206 177.584 -0.867 0.000 1.191 82 A CA 2.171 53.217 52.037 -1.653 0.000 0.623 82 A CB -1.242 16.636 19.000 -1.870 0.000 0.826 82 A HN 0.458 nan 8.150 nan 0.000 0.444 83 F N 1.093 120.669 119.950 -0.624 0.000 2.069 83 F HA -0.216 4.311 4.527 0.000 0.000 0.298 83 F C 3.055 178.680 175.800 -0.291 0.000 1.113 83 F CA 2.136 59.959 58.000 -0.296 0.000 1.214 83 F CB -1.196 37.673 39.000 -0.219 0.000 0.978 83 F HN 0.393 nan 8.300 nan 0.000 0.474 84 T N -3.523 110.874 114.554 -0.262 0.000 2.833 84 T HA -0.143 4.207 4.350 0.000 0.000 0.269 84 T C 2.115 176.719 174.700 -0.161 0.000 1.054 84 T CA 1.467 63.419 62.100 -0.246 0.000 1.135 84 T CB -0.748 67.863 68.868 -0.428 0.000 0.869 84 T HN 0.138 nan 8.240 nan 0.000 0.466 85 S N 1.264 116.818 115.700 -0.243 0.000 2.368 85 S HA 0.086 4.556 4.470 0.000 0.000 0.224 85 S C 1.839 176.341 174.600 -0.163 0.000 1.029 85 S CA 0.679 58.785 58.200 -0.156 0.000 0.988 85 S CB -0.440 62.674 63.200 -0.143 0.000 0.838 85 S HN 0.227 nan 8.310 nan 0.000 0.462 86 L N -0.178 120.843 121.223 -0.338 0.000 2.044 86 L HA 0.062 4.402 4.340 0.000 0.000 0.205 86 L C 1.247 177.751 176.870 -0.611 0.000 1.075 86 L CA 1.469 55.931 54.840 -0.629 0.000 0.747 86 L CB -0.466 40.814 42.059 -1.297 0.000 0.903 86 L HN 0.504 nan 8.230 nan 0.000 0.435 87 W N -1.177 120.082 121.300 -0.067 0.000 2.284 87 W HA 0.534 5.194 4.660 0.000 0.000 0.334 87 W C 0.991 177.489 176.519 -0.036 0.000 0.917 87 W CA 0.326 57.641 57.345 -0.051 0.000 1.621 87 W CB -0.930 28.486 29.460 -0.073 0.000 1.129 87 W HN 0.193 nan 8.180 nan 0.000 0.528 88 G N 2.130 111.011 108.800 0.135 0.000 2.641 88 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 88 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 88 G C -0.807 174.177 174.900 0.141 0.000 1.315 88 G CA -0.331 44.846 45.100 0.128 0.000 0.907 88 G HN 0.127 nan 8.290 nan 0.000 0.572 89 F N 2.572 122.551 119.950 0.049 0.000 2.566 89 F HA 0.479 5.006 4.527 0.000 0.000 0.349 89 F C 0.329 176.167 175.800 0.062 0.000 1.245 89 F CA -0.250 57.774 58.000 0.040 0.000 1.169 89 F CB 0.312 39.395 39.000 0.139 0.000 1.470 89 F HN 0.342 nan 8.300 nan 0.000 0.634 90 D N 7.629 127.878 120.400 -0.251 0.000 2.408 90 D HA 0.270 4.910 4.640 0.000 0.000 0.261 90 D C -2.116 173.988 176.300 -0.327 0.000 1.190 90 D CA -1.904 51.968 54.000 -0.214 0.000 0.910 90 D CB 1.856 42.611 40.800 -0.075 0.000 1.097 90 D HN 0.206 nan 8.370 nan 0.000 0.522 91 P HA -0.108 nan 4.420 nan 0.000 0.218 91 P C 1.244 178.427 177.300 -0.194 0.000 1.149 91 P CA 0.899 63.821 63.100 -0.298 0.000 0.817 91 P CB 0.328 31.882 31.700 -0.243 0.000 0.785 92 E N -0.271 119.830 120.200 -0.166 0.000 2.072 92 E HA -0.126 4.224 4.350 0.000 0.000 0.191 92 E C 1.911 178.390 176.600 -0.201 0.000 0.985 92 E CA 1.035 57.348 56.400 -0.145 0.000 0.801 92 E CB -0.982 28.654 29.700 -0.108 0.000 0.750 92 E HN 0.201 nan 8.360 nan 0.000 0.452 93 I N 1.395 121.793 120.570 -0.287 0.000 2.333 93 I HA -0.122 4.048 4.170 0.000 0.000 0.246 93 I C 2.676 178.511 176.117 -0.470 0.000 1.106 93 I CA 0.795 61.822 61.300 -0.455 0.000 1.411 93 I CB -0.246 37.305 38.000 -0.750 0.000 1.082 93 I HN 0.222 nan 8.210 nan 0.000 0.420 94 A N 0.639 123.254 122.820 -0.342 0.000 1.933 94 A HA -0.268 4.052 4.320 0.000 0.000 0.218 94 A C 2.198 179.742 177.584 -0.067 0.000 1.175 94 A CA 1.753 53.723 52.037 -0.112 0.000 0.628 94 A CB -0.435 18.552 19.000 -0.022 0.000 0.814 94 A HN 0.195 nan 8.150 nan 0.000 0.444 95 K N -0.505 119.822 120.400 -0.121 0.000 2.218 95 K HA -0.120 4.200 4.320 0.000 0.000 0.205 95 K C 1.776 178.329 176.600 -0.078 0.000 1.046 95 K CA 1.803 58.036 56.287 -0.090 0.000 0.933 95 K CB -0.648 31.796 32.500 -0.094 0.000 0.728 95 K HN 0.410 nan 8.250 nan 0.000 0.454 96 T N -0.628 113.860 114.554 -0.109 0.000 3.129 96 T HA 0.135 4.485 4.350 0.000 0.000 0.251 96 T C -0.263 174.399 174.700 -0.063 0.000 1.117 96 T CA 0.023 62.067 62.100 -0.092 0.000 1.034 96 T CB 0.009 68.803 68.868 -0.122 0.000 0.968 96 T HN -0.007 nan 8.240 nan 0.000 0.526 97 K N 0.916 121.301 120.400 -0.025 0.000 2.313 97 K HA 0.776 5.096 4.320 0.000 0.000 0.235 97 K C -0.276 176.360 176.600 0.060 0.000 1.035 97 K CA -0.900 55.408 56.287 0.035 0.000 0.868 97 K CB 1.668 34.207 32.500 0.065 0.000 1.232 97 K HN 0.320 nan 8.250 nan 0.000 0.459 98 I N -3.429 117.167 120.570 0.044 0.000 3.279 98 I HA 0.705 4.875 4.170 0.000 0.000 0.315 98 I C -1.133 174.967 176.117 -0.030 0.000 1.187 98 I CA -1.365 59.888 61.300 -0.078 0.000 0.953 98 I CB 2.138 39.978 38.000 -0.267 0.000 1.279 98 I HN 0.123 nan 8.210 nan 0.000 0.465 99 V N 1.867 121.691 119.914 -0.150 0.000 2.588 99 V HA 0.481 4.601 4.120 0.000 0.000 0.304 99 V C -1.391 174.602 176.094 -0.168 0.000 1.042 99 V CA -0.467 61.818 62.300 -0.025 0.000 0.877 99 V CB 1.600 33.498 31.823 0.125 0.000 0.996 99 V HN 0.605 nan 8.190 nan 0.000 0.425 100 Y N 2.729 123.066 120.300 0.061 0.000 2.364 100 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 100 Y C -0.119 175.836 175.900 0.093 0.000 0.975 100 Y CA -0.624 57.527 58.100 0.084 0.000 1.089 100 Y CB 1.836 40.346 38.460 0.083 0.000 1.192 100 Y HN 0.551 nan 8.280 nan 0.000 0.454 101 F N 3.401 123.490 119.950 0.231 0.000 2.471 101 F HA 0.131 4.658 4.527 0.000 0.000 0.353 101 F C 0.957 176.838 175.800 0.136 0.000 1.113 101 F CA 0.534 58.626 58.000 0.153 0.000 1.262 101 F CB 0.797 39.864 39.000 0.112 0.000 1.146 101 F HN 0.600 nan 8.300 nan 0.000 0.578 102 M N 0.754 120.572 119.600 0.364 0.000 2.777 102 M HA 0.137 4.617 4.480 0.000 0.000 0.244 102 M C -0.158 176.256 176.300 0.190 0.000 1.457 102 M CA 0.451 55.880 55.300 0.216 0.000 1.174 102 M CB 0.651 33.340 32.600 0.148 0.000 1.321 102 M HN 0.621 nan 8.290 nan 0.000 0.546 103 T N -0.723 113.974 114.554 0.238 0.000 2.885 103 T HA 0.699 5.049 4.350 0.000 0.000 0.322 103 T C -0.962 173.857 174.700 0.198 0.000 1.387 103 T CA -0.816 61.380 62.100 0.160 0.000 1.041 103 T CB 2.167 71.097 68.868 0.103 0.000 1.287 103 T HN 0.081 nan 8.240 nan 0.000 0.491 104 I N 0.977 121.605 120.570 0.097 0.000 2.647 104 I HA 0.685 4.855 4.170 0.000 0.000 0.295 104 I C -1.132 175.010 176.117 0.041 0.000 1.078 104 I CA -0.669 60.681 61.300 0.083 0.000 1.048 104 I CB 2.397 40.384 38.000 -0.021 0.000 1.239 104 I HN 0.752 nan 8.210 nan 0.000 0.421 105 D N 3.958 124.381 120.400 0.039 0.000 2.609 105 D HA 0.345 4.985 4.640 0.000 0.000 0.239 105 D C -1.036 175.261 176.300 -0.004 0.000 1.229 105 D CA -0.430 53.579 54.000 0.015 0.000 0.808 105 D CB 1.417 42.232 40.800 0.026 0.000 1.448 105 D HN 0.256 nan 8.370 nan 0.000 0.433 106 K N -0.389 119.999 120.400 -0.019 0.000 3.156 106 K HA -0.140 4.180 4.320 0.000 0.000 0.266 106 K C -0.524 176.030 176.600 -0.076 0.000 0.966 106 K CA 0.258 56.524 56.287 -0.035 0.000 0.719 106 K CB -2.186 30.305 32.500 -0.015 0.000 1.333 106 K HN 0.293 nan 8.250 nan 0.000 0.468 107 V N -0.298 119.539 119.914 -0.128 0.000 2.509 107 V HA 0.475 4.595 4.120 0.000 0.000 0.284 107 V C 0.085 175.957 176.094 -0.370 0.000 1.047 107 V CA -0.370 61.773 62.300 -0.262 0.000 0.952 107 V CB 0.960 32.591 31.823 -0.321 0.000 0.988 107 V HN 0.358 nan 8.190 nan 0.000 0.469 108 K N 6.135 126.281 120.400 -0.422 0.000 2.443 108 K HA 0.508 4.828 4.320 0.000 0.000 0.252 108 K C -1.624 174.752 176.600 -0.373 0.000 0.933 108 K CA -0.254 55.838 56.287 -0.325 0.000 0.792 108 K CB 2.408 34.836 32.500 -0.120 0.000 1.185 108 K HN 0.668 nan 8.250 nan 0.000 0.425 109 F N 2.778 122.765 119.950 0.062 0.000 2.308 109 F HA 0.353 4.881 4.527 0.000 0.000 0.370 109 F C 1.339 177.180 175.800 0.069 0.000 1.100 109 F CA -0.630 57.415 58.000 0.075 0.000 1.108 109 F CB 1.070 40.120 39.000 0.083 0.000 1.293 109 F HN 0.403 nan 8.300 nan 0.000 0.478 110 R N 2.366 122.997 120.500 0.219 0.000 2.112 110 R HA 0.311 4.651 4.340 0.000 0.000 0.216 110 R C -0.027 176.357 176.300 0.141 0.000 1.080 110 R CA 0.803 56.990 56.100 0.145 0.000 0.996 110 R CB 0.462 30.819 30.300 0.095 0.000 0.902 110 R HN 0.443 nan 8.270 nan 0.000 0.449 111 I N 2.486 123.151 120.570 0.159 0.000 2.534 111 I HA 0.278 4.448 4.170 0.000 0.000 0.288 111 I C -2.422 173.783 176.117 0.147 0.000 1.077 111 I CA -2.668 58.710 61.300 0.130 0.000 1.051 111 I CB 2.444 40.504 38.000 0.099 0.000 1.234 111 I HN -0.130 nan 8.210 nan 0.000 0.425 112 P HA 0.093 nan 4.420 nan 0.000 0.268 112 P C -0.581 176.809 177.300 0.150 0.000 1.205 112 P CA -0.070 63.115 63.100 0.142 0.000 0.771 112 P CB 1.234 33.013 31.700 0.131 0.000 0.858 113 V N 3.579 123.611 119.914 0.195 0.000 2.439 113 V HA 0.438 4.558 4.120 0.000 0.000 0.282 113 V C 0.905 177.139 176.094 0.232 0.000 1.039 113 V CA 0.007 62.424 62.300 0.195 0.000 0.913 113 V CB 1.254 33.216 31.823 0.231 0.000 0.983 113 V HN 0.863 nan 8.190 nan 0.000 0.460 114 T N 3.264 117.907 114.554 0.148 0.000 2.901 114 T HA 0.628 4.978 4.350 0.000 0.000 0.293 114 T C -3.097 171.632 174.700 0.048 0.000 1.084 114 T CA -2.645 59.520 62.100 0.107 0.000 1.008 114 T CB 2.087 70.984 68.868 0.049 0.000 1.170 114 T HN 0.328 nan 8.240 nan 0.000 0.509 115 P HA 0.279 nan 4.420 nan 0.000 0.261 115 P C 1.098 178.400 177.300 0.003 0.000 1.173 115 P CA 1.649 64.731 63.100 -0.030 0.000 0.760 115 P CB 0.089 31.729 31.700 -0.100 0.000 0.783 116 G N 1.815 110.628 108.800 0.023 0.000 2.213 116 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 116 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 116 G C -0.047 174.852 174.900 -0.001 0.000 0.992 116 G CA -0.386 44.720 45.100 0.010 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.511 117 D N 0.099 120.497 120.400 -0.003 0.000 2.313 117 D HA 0.491 5.131 4.640 0.000 0.000 0.247 117 D C 0.618 176.893 176.300 -0.042 0.000 1.094 117 D CA -0.187 53.802 54.000 -0.019 0.000 0.925 117 D CB 0.997 41.792 40.800 -0.010 0.000 1.188 117 D HN 0.338 nan 8.370 nan 0.000 0.430 118 R N 2.192 122.656 120.500 -0.059 0.000 2.332 118 R HA 0.235 4.575 4.340 0.000 0.000 0.306 118 R C -0.888 175.349 176.300 -0.105 0.000 1.117 118 R CA -0.786 55.267 56.100 -0.077 0.000 1.108 118 R CB -0.015 30.201 30.300 -0.139 0.000 1.126 118 R HN 0.180 nan 8.270 nan 0.000 0.548 119 L N 3.862 124.997 121.223 -0.147 0.000 2.515 119 L HA 0.146 4.486 4.340 0.000 0.000 0.281 119 L C -0.185 176.451 176.870 -0.390 0.000 1.131 119 L CA 0.714 55.410 54.840 -0.239 0.000 0.905 119 L CB 0.597 42.467 42.059 -0.315 0.000 1.246 119 L HN 0.567 nan 8.230 nan 0.000 0.463 120 E N 4.334 124.397 120.200 -0.228 0.000 2.174 120 E HA 0.208 4.558 4.350 0.000 0.000 0.282 120 E C -1.386 175.158 176.600 -0.094 0.000 0.992 120 E CA -0.572 55.722 56.400 -0.177 0.000 0.803 120 E CB 0.575 30.281 29.700 0.009 0.000 1.090 120 E HN 0.550 nan 8.360 nan 0.000 0.396 121 Y N 3.042 123.370 120.300 0.047 0.000 2.320 121 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 121 Y C 0.180 176.034 175.900 -0.076 0.000 1.055 121 Y CA -0.823 57.309 58.100 0.054 0.000 1.143 121 Y CB 1.073 39.545 38.460 0.020 0.000 1.193 121 Y HN 0.415 nan 8.280 nan 0.000 0.477 122 H N 5.417 124.607 119.070 0.200 0.000 2.762 122 H HA 0.439 4.995 4.556 0.000 0.000 0.310 122 H C -1.215 174.182 175.328 0.115 0.000 1.004 122 H CA -0.561 55.563 56.048 0.127 0.000 1.267 122 H CB 1.410 31.226 29.762 0.090 0.000 1.437 122 H HN 0.567 nan 8.280 nan 0.000 0.498 123 L N 2.973 124.295 121.223 0.165 0.000 2.370 123 L HA 0.336 4.676 4.340 0.000 0.000 0.266 123 L C -0.078 176.862 176.870 0.117 0.000 1.002 123 L CA -0.710 54.209 54.840 0.131 0.000 0.818 123 L CB 2.545 44.662 42.059 0.095 0.000 1.325 123 L HN 0.642 nan 8.230 nan 0.000 0.418 124 E N 1.086 121.355 120.200 0.114 0.000 2.288 124 E HA 0.590 4.940 4.350 0.000 0.000 0.268 124 E C -1.416 175.258 176.600 0.123 0.000 0.885 124 E CA -1.026 55.441 56.400 0.111 0.000 0.767 124 E CB 2.263 32.021 29.700 0.098 0.000 1.220 124 E HN 0.173 nan 8.360 nan 0.000 0.427 125 V N 4.182 124.181 119.914 0.142 0.000 2.415 125 V HA 0.002 4.122 4.120 0.000 0.000 0.267 125 V C 1.105 177.273 176.094 0.124 0.000 1.042 125 V CA 0.056 62.462 62.300 0.176 0.000 1.000 125 V CB 0.182 32.139 31.823 0.225 0.000 1.015 125 V HN 0.752 nan 8.190 nan 0.000 0.478 126 L N 3.568 124.854 121.223 0.104 0.000 2.162 126 L HA 0.240 4.580 4.340 0.000 0.000 0.205 126 L C 1.021 177.910 176.870 0.032 0.000 1.086 126 L CA 0.924 55.801 54.840 0.063 0.000 0.778 126 L CB -0.021 42.071 42.059 0.056 0.000 0.928 126 L HN 0.606 nan 8.230 nan 0.000 0.446 127 K N -0.488 119.928 120.400 0.025 0.000 2.598 127 K HA 0.335 4.655 4.320 0.000 0.000 0.271 127 K C -1.752 174.777 176.600 -0.119 0.000 0.947 127 K CA -0.646 55.604 56.287 -0.062 0.000 0.854 127 K CB 1.724 34.181 32.500 -0.073 0.000 1.401 127 K HN 0.167 nan 8.250 nan 0.000 0.415 128 H N 0.661 119.493 119.070 -0.397 0.000 3.112 128 H HA 0.507 5.064 4.556 0.000 0.000 0.347 128 H C -2.069 172.889 175.328 -0.616 0.000 1.188 128 H CA -0.951 54.638 56.048 -0.767 0.000 1.240 128 H CB 1.439 30.265 29.762 -1.559 0.000 1.920 128 H HN 0.598 nan 8.280 nan 0.000 0.535 129 K N 3.180 123.239 120.400 -0.568 0.000 2.616 129 K HA 0.520 4.840 4.320 0.000 0.000 0.255 129 K C 0.254 176.707 176.600 -0.244 0.000 0.995 129 K CA -0.472 55.579 56.287 -0.394 0.000 0.860 129 K CB 1.744 34.067 32.500 -0.295 0.000 1.264 129 K HN 1.312 nan 8.250 nan 0.000 0.451 130 G N 3.254 111.957 108.800 -0.162 0.000 2.561 130 G HA2 -0.331 3.629 3.960 0.000 0.000 0.289 130 G HA3 -0.331 3.629 3.960 0.000 0.000 0.289 130 G C 0.566 175.471 174.900 0.007 0.000 1.169 130 G CA 0.384 45.442 45.100 -0.070 0.000 0.980 130 G HN 0.548 nan 8.290 nan 0.000 0.550 131 M N 0.555 120.185 119.600 0.051 0.000 2.561 131 M HA 0.311 4.791 4.480 0.000 0.000 0.238 131 M C 0.857 177.305 176.300 0.247 0.000 1.131 131 M CA 0.525 55.922 55.300 0.161 0.000 1.046 131 M CB -0.284 32.381 32.600 0.108 0.000 1.532 131 M HN 0.305 nan 8.290 nan 0.000 0.497 132 I N 0.361 120.975 120.570 0.074 0.000 2.301 132 I HA 0.133 4.303 4.170 0.000 0.000 0.292 132 I C -1.037 175.041 176.117 -0.066 0.000 1.046 132 I CA -0.437 60.898 61.300 0.058 0.000 1.282 132 I CB -0.393 37.594 38.000 -0.021 0.000 1.409 132 I HN 0.172 nan 8.210 nan 0.000 0.484 133 W N 5.283 126.595 121.300 0.019 0.000 2.532 133 W HA 0.517 5.177 4.660 0.000 0.000 0.321 133 W C 0.218 176.755 176.519 0.029 0.000 1.037 133 W CA -0.572 56.793 57.345 0.032 0.000 1.220 133 W CB 1.141 30.601 29.460 -0.001 0.000 1.361 133 W HN 0.402 nan 8.180 nan 0.000 0.468 134 Q N 3.313 123.221 119.800 0.180 0.000 2.333 134 Q HA 0.621 4.961 4.340 0.000 0.000 0.265 134 Q C -0.932 175.161 176.000 0.154 0.000 0.989 134 Q CA -0.588 55.296 55.803 0.134 0.000 0.842 134 Q CB 1.506 30.284 28.738 0.067 0.000 1.262 134 Q HN 0.502 nan 8.270 nan 0.000 0.451 135 V N 0.330 120.330 119.914 0.143 0.000 3.001 135 V HA 1.065 5.185 4.120 0.000 0.000 0.314 135 V C -0.362 175.794 176.094 0.104 0.000 1.099 135 V CA -0.368 62.010 62.300 0.130 0.000 0.989 135 V CB 1.836 33.734 31.823 0.126 0.000 1.040 135 V HN 0.758 nan 8.190 nan 0.000 0.434 136 G N -0.598 108.261 108.800 0.097 0.000 2.690 136 G HA2 0.942 4.902 3.960 0.000 0.000 0.293 136 G HA3 0.942 4.902 3.960 0.000 0.000 0.293 136 G C -0.410 174.546 174.900 0.094 0.000 1.399 136 G CA -0.043 45.109 45.100 0.087 0.000 0.890 136 G HN 1.838 nan 8.290 nan 0.000 0.485 137 G N -1.023 107.833 108.800 0.093 0.000 2.399 137 G HA2 0.736 4.696 3.960 0.000 0.000 0.256 137 G HA3 0.736 4.696 3.960 0.000 0.000 0.256 137 G C -0.455 174.512 174.900 0.112 0.000 1.236 137 G CA 0.935 46.102 45.100 0.112 0.000 0.914 137 G HN 1.774 nan 8.290 nan 0.000 0.482 138 T N -2.426 112.218 114.554 0.150 0.000 2.865 138 T HA 0.873 5.223 4.350 0.000 0.000 0.294 138 T C -0.431 174.409 174.700 0.233 0.000 1.119 138 T CA 0.184 62.369 62.100 0.141 0.000 1.007 138 T CB 1.787 70.694 68.868 0.066 0.000 1.225 138 T HN 2.143 nan 8.240 nan 0.000 0.515 139 A N 1.075 124.027 122.820 0.220 0.000 2.331 139 A HA 0.745 5.065 4.320 0.000 0.000 0.320 139 A C -0.494 177.191 177.584 0.169 0.000 1.138 139 A CA -0.766 51.431 52.037 0.267 0.000 0.790 139 A CB 1.058 20.243 19.000 0.309 0.000 1.206 139 A HN 0.804 nan 8.150 nan 0.000 0.470 140 Q N 0.612 120.501 119.800 0.148 0.000 2.394 140 Q HA 0.654 4.994 4.340 0.000 0.000 0.273 140 Q C -1.453 174.568 176.000 0.036 0.000 1.089 140 Q CA -0.850 54.998 55.803 0.075 0.000 0.812 140 Q CB 2.985 31.743 28.738 0.033 0.000 1.353 140 Q HN 0.486 nan 8.270 nan 0.000 0.438 141 V N 2.180 122.106 119.914 0.020 0.000 2.482 141 V HA 0.154 4.274 4.120 0.000 0.000 0.295 141 V C -0.477 175.613 176.094 -0.007 0.000 1.026 141 V CA -0.560 61.739 62.300 -0.001 0.000 0.856 141 V CB 1.575 33.406 31.823 0.012 0.000 1.001 141 V HN 0.926 nan 8.190 nan 0.000 0.424 142 D N 4.409 124.795 120.400 -0.024 0.000 2.735 142 D HA -0.178 4.462 4.640 0.000 0.000 0.235 142 D C 1.343 177.632 176.300 -0.018 0.000 1.175 142 D CA 2.032 56.017 54.000 -0.024 0.000 0.683 142 D CB -1.003 39.786 40.800 -0.020 0.000 1.008 142 D HN 1.508 nan 8.370 nan 0.000 0.416 143 G N 0.044 108.832 108.800 -0.019 0.000 2.257 143 G HA2 -0.383 3.577 3.960 0.000 0.000 0.267 143 G HA3 -0.383 3.577 3.960 0.000 0.000 0.267 143 G C 0.458 175.339 174.900 -0.031 0.000 0.984 143 G CA 0.942 46.026 45.100 -0.027 0.000 0.626 143 G HN 0.638 nan 8.290 nan 0.000 0.540 144 K N 0.266 120.658 120.400 -0.014 0.000 2.130 144 K HA 0.577 4.897 4.320 0.000 0.000 0.268 144 K C 0.248 176.850 176.600 0.002 0.000 0.983 144 K CA -0.831 55.453 56.287 -0.005 0.000 0.893 144 K CB 2.506 35.012 32.500 0.010 0.000 1.066 144 K HN 0.003 nan 8.250 nan 0.000 0.450 145 V N 3.698 123.614 119.914 0.003 0.000 2.446 145 V HA -0.046 4.074 4.120 0.000 0.000 0.276 145 V C 1.056 177.185 176.094 0.058 0.000 1.030 145 V CA 0.174 62.486 62.300 0.020 0.000 1.033 145 V CB 1.005 32.834 31.823 0.012 0.000 0.993 145 V HN 0.682 nan 8.190 nan 0.000 0.477 146 V N 4.450 124.418 119.914 0.090 0.000 2.825 146 V HA 0.411 4.531 4.120 0.000 0.000 0.246 146 V C 0.822 177.027 176.094 0.185 0.000 1.068 146 V CA 1.453 63.833 62.300 0.133 0.000 1.088 146 V CB 0.618 32.526 31.823 0.142 0.000 0.733 146 V HN 0.955 nan 8.190 nan 0.000 0.468 147 A N -0.644 122.278 122.820 0.170 0.000 2.610 147 A HA 0.768 5.088 4.320 0.000 0.000 0.291 147 A C -1.260 176.373 177.584 0.081 0.000 1.086 147 A CA -0.611 51.520 52.037 0.157 0.000 0.677 147 A CB 1.521 20.701 19.000 0.300 0.000 1.278 147 A HN 0.234 nan 8.150 nan 0.000 0.414 148 E N -0.672 119.523 120.200 -0.009 0.000 2.343 148 E HA 0.756 5.106 4.350 0.000 0.000 0.270 148 E C -0.661 175.913 176.600 -0.044 0.000 0.895 148 E CA -0.647 55.750 56.400 -0.005 0.000 0.767 148 E CB 2.501 32.190 29.700 -0.020 0.000 1.248 148 E HN 1.414 nan 8.360 nan 0.000 0.440 149 A N 2.002 124.827 122.820 0.009 0.000 2.583 149 A HA 0.508 4.828 4.320 0.000 0.000 0.292 149 A C -1.670 175.945 177.584 0.052 0.000 1.045 149 A CA -0.813 51.231 52.037 0.012 0.000 0.672 149 A CB 1.500 20.521 19.000 0.034 0.000 1.283 149 A HN 0.536 nan 8.150 nan 0.000 0.419 150 E N -0.016 120.219 120.200 0.058 0.000 2.272 150 E HA 0.625 4.975 4.350 0.000 0.000 0.269 150 E C -1.511 175.158 176.600 0.115 0.000 0.877 150 E CA -0.739 55.708 56.400 0.079 0.000 0.755 150 E CB 2.535 32.269 29.700 0.058 0.000 1.192 150 E HN 0.877 nan 8.360 nan 0.000 0.422 151 L N -0.804 120.505 121.223 0.143 0.000 2.540 151 L HA 0.664 5.004 4.340 0.000 0.000 0.256 151 L C -1.234 175.734 176.870 0.163 0.000 1.001 151 L CA -0.874 54.093 54.840 0.212 0.000 0.843 151 L CB 1.837 44.110 42.059 0.357 0.000 1.436 151 L HN 0.351 nan 8.230 nan 0.000 0.410 152 K N 1.243 121.753 120.400 0.184 0.000 2.397 152 K HA 0.937 5.257 4.320 0.000 0.000 0.253 152 K C -1.464 175.211 176.600 0.126 0.000 0.932 152 K CA -0.396 55.975 56.287 0.140 0.000 0.795 152 K CB 2.003 34.575 32.500 0.119 0.000 1.159 152 K HN 1.099 nan 8.250 nan 0.000 0.424 153 A N 4.054 126.932 122.820 0.097 0.000 2.469 153 A HA 0.709 5.029 4.320 0.000 0.000 0.299 153 A C -1.437 176.241 177.584 0.157 0.000 1.098 153 A CA -0.921 51.154 52.037 0.063 0.000 0.737 153 A CB 1.700 20.640 19.000 -0.101 0.000 1.312 153 A HN 0.798 nan 8.150 nan 0.000 0.414 154 M N 1.876 121.579 119.600 0.171 0.000 2.393 154 M HA 0.632 5.112 4.480 0.000 0.000 0.316 154 M C -1.875 174.546 176.300 0.201 0.000 1.087 154 M CA -0.601 54.816 55.300 0.195 0.000 0.937 154 M CB 1.137 33.841 32.600 0.174 0.000 1.668 154 M HN 0.613 nan 8.290 nan 0.000 0.438 155 I N 4.075 124.737 120.570 0.154 0.000 2.331 155 I HA 0.653 4.823 4.170 0.000 0.000 0.292 155 I C -0.261 175.931 176.117 0.125 0.000 0.998 155 I CA -0.435 60.916 61.300 0.084 0.000 1.267 155 I CB 1.517 39.445 38.000 -0.120 0.000 1.386 155 I HN 0.813 nan 8.210 nan 0.000 0.476 156 A N 5.647 128.557 122.820 0.150 0.000 2.539 156 A HA 0.551 4.871 4.320 0.000 0.000 0.296 156 A C -0.676 176.975 177.584 0.111 0.000 1.073 156 A CA -0.737 51.396 52.037 0.159 0.000 0.700 156 A CB 1.391 20.545 19.000 0.257 0.000 1.296 156 A HN 0.574 nan 8.150 nan 0.000 0.405 157 E N 0.831 121.079 120.200 0.080 0.000 2.413 157 E HA 0.051 4.401 4.350 0.000 0.000 0.263 157 E C 0.638 177.271 176.600 0.055 0.000 1.015 157 E CA -0.017 56.407 56.400 0.039 0.000 0.916 157 E CB 0.614 30.329 29.700 0.024 0.000 0.947 157 E HN 0.595 nan 8.360 nan 0.000 0.440 158 R N 2.379 122.892 120.500 0.022 0.000 2.328 158 R HA -0.072 4.269 4.340 0.000 0.000 0.207 158 R C 0.251 176.570 176.300 0.031 0.000 1.056 158 R CA 0.352 56.465 56.100 0.021 0.000 1.016 158 R CB -0.174 30.119 30.300 -0.012 0.000 0.872 158 R HN 0.657 nan 8.270 nan 0.000 0.471 159 E N 0.000 120.215 120.200 0.026 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.413 56.400 0.022 0.000 0.976 159 E CB 0.000 29.721 29.700 0.035 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440