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 1iw8_1_B DATA FIRST_RESID 6 DATA SEQUENCE TGNDTTTKPD LYYLKNSEAI NSLALLPPPP AVGSIAFLND QAMYEQGRLL DATA SEQUENCE RNTERGKLAA EDANLSSGDV ANAFSGAFGS PITEKDAPAL HKLLTNMIED DATA SEQUENCE AGDLATRSAK DHYMRIRPFA FYGVSTcNTX XXXXXSKNGS YPSGHTSTGW DATA SEQUENCE ATALVLAEIN PQRQNEILKR GYELGQSRVI cGYHWQSDVD AARVVGSAVV DATA SEQUENCE ATLHTNPAFQ QQLQKAKAEF AQHQK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.695 174.700 -0.008 0.000 1.109 6 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 6 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 7 G N 1.684 110.470 108.800 -0.024 0.000 2.428 7 G HA2 0.409 4.369 3.960 -0.000 0.000 0.305 7 G HA3 0.409 4.369 3.960 -0.000 0.000 0.305 7 G C -1.271 173.582 174.900 -0.078 0.000 1.260 7 G CA -0.879 44.206 45.100 -0.024 0.000 0.853 7 G HN 0.930 nan 8.290 nan 0.000 0.480 8 N N 1.021 119.667 118.700 -0.090 0.000 2.344 8 N HA 0.392 5.132 4.740 -0.000 0.000 0.236 8 N C -0.446 174.704 175.510 -0.600 0.000 1.279 8 N CA 1.210 54.111 53.050 -0.248 0.000 0.882 8 N CB 0.530 38.948 38.487 -0.115 0.000 1.110 8 N HN 0.773 nan 8.380 nan 0.000 0.436 9 D N -1.701 118.155 120.400 -0.907 0.000 2.992 9 D HA -0.027 4.613 4.640 -0.000 0.000 0.349 9 D C 0.370 176.233 176.300 -0.729 0.000 1.393 9 D CA -0.506 52.848 54.000 -1.076 0.000 0.887 9 D CB 0.074 40.635 40.800 -0.399 0.000 1.447 9 D HN 0.309 nan 8.370 nan 0.000 0.524 10 T N -1.160 113.224 114.554 -0.284 0.000 2.849 10 T HA -0.101 4.248 4.350 -0.000 0.000 0.270 10 T C 1.585 176.241 174.700 -0.074 0.000 1.066 10 T CA 2.929 64.990 62.100 -0.066 0.000 1.130 10 T CB -0.793 68.096 68.868 0.034 0.000 0.864 10 T HN 0.568 nan 8.240 nan 0.000 0.481 11 T N -2.141 112.351 114.554 -0.103 0.000 3.148 11 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 11 T C 1.511 176.167 174.700 -0.074 0.000 1.134 11 T CA 1.005 63.064 62.100 -0.068 0.000 1.051 11 T CB -0.111 68.722 68.868 -0.060 0.000 0.959 11 T HN 0.309 nan 8.240 nan 0.000 0.525 12 T N 0.606 115.094 114.554 -0.110 0.000 2.964 12 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 12 T C 0.445 175.121 174.700 -0.040 0.000 0.982 12 T CA -0.187 61.864 62.100 -0.081 0.000 0.959 12 T CB 0.432 69.233 68.868 -0.113 0.000 1.141 12 T HN 0.296 nan 8.240 nan 0.000 0.494 13 K N 1.806 122.187 120.400 -0.032 0.000 3.098 13 K HA 0.213 4.532 4.320 -0.000 0.000 0.170 13 K C -2.400 174.255 176.600 0.092 0.000 1.106 13 K CA -1.384 54.942 56.287 0.066 0.000 0.864 13 K CB 1.930 34.540 32.500 0.184 0.000 1.047 13 K HN -0.012 nan 8.250 nan 0.000 0.609 14 P HA -0.186 nan 4.420 nan 0.000 0.224 14 P C -0.058 177.217 177.300 -0.040 0.000 1.142 14 P CA 1.173 64.274 63.100 0.001 0.000 0.778 14 P CB 0.375 32.070 31.700 -0.008 0.000 0.764 15 D N -1.315 119.073 120.400 -0.020 0.000 2.360 15 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 15 D C 1.436 177.682 176.300 -0.089 0.000 1.047 15 D CA 0.240 54.201 54.000 -0.065 0.000 0.854 15 D CB 0.414 41.196 40.800 -0.029 0.000 0.936 15 D HN 0.152 nan 8.370 nan 0.000 0.514 16 L N -0.652 120.557 121.223 -0.024 0.000 2.701 16 L HA 0.214 4.554 4.340 -0.000 0.000 0.238 16 L C -0.223 176.512 176.870 -0.226 0.000 1.106 16 L CA 0.342 55.115 54.840 -0.112 0.000 0.898 16 L CB -0.259 41.751 42.059 -0.082 0.000 1.188 16 L HN -0.075 nan 8.230 nan 0.000 0.508 17 Y N -3.097 117.122 120.300 -0.135 0.000 2.545 17 Y HA 0.297 4.847 4.550 -0.001 0.000 0.348 17 Y C 0.378 176.193 175.900 -0.142 0.000 1.002 17 Y CA -0.639 57.409 58.100 -0.088 0.000 1.039 17 Y CB 1.708 40.152 38.460 -0.026 0.000 1.271 17 Y HN -0.195 nan 8.280 nan 0.000 0.467 18 Y N -0.099 120.303 120.300 0.171 0.000 2.558 18 Y HA 0.226 4.775 4.550 -0.001 0.000 0.273 18 Y C 0.118 176.071 175.900 0.087 0.000 1.100 18 Y CA 0.157 58.322 58.100 0.110 0.000 1.276 18 Y CB 0.637 39.149 38.460 0.087 0.000 1.196 18 Y HN 0.300 nan 8.280 nan 0.000 0.527 19 L N 0.487 121.863 121.223 0.256 0.000 2.416 19 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 19 L C -0.048 176.876 176.870 0.090 0.000 1.065 19 L CA -0.993 53.936 54.840 0.148 0.000 0.798 19 L CB 0.716 42.843 42.059 0.113 0.000 1.267 19 L HN -0.047 nan 8.230 nan 0.000 0.467 20 K N 0.521 120.946 120.400 0.042 0.000 2.166 20 K HA 0.329 4.649 4.320 -0.000 0.000 0.245 20 K C 0.789 177.385 176.600 -0.006 0.000 0.967 20 K CA -0.852 55.431 56.287 -0.007 0.000 0.863 20 K CB 1.070 33.567 32.500 -0.005 0.000 1.107 20 K HN 0.305 nan 8.250 nan 0.000 0.436 21 N N 0.804 119.483 118.700 -0.035 0.000 2.091 21 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 21 N C 1.503 177.012 175.510 -0.001 0.000 1.021 21 N CA 1.976 55.015 53.050 -0.018 0.000 0.862 21 N CB -0.352 38.115 38.487 -0.032 0.000 1.018 21 N HN 0.609 nan 8.380 nan 0.000 0.429 22 S N 0.057 115.755 115.700 -0.004 0.000 2.515 22 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 22 S C 1.244 175.848 174.600 0.006 0.000 0.987 22 S CA 0.561 58.761 58.200 0.001 0.000 0.936 22 S CB -0.117 63.082 63.200 -0.002 0.000 0.766 22 S HN 0.369 nan 8.310 nan 0.000 0.528 23 E N 1.042 121.250 120.200 0.013 0.000 2.474 23 E HA 0.399 4.749 4.350 -0.000 0.000 0.195 23 E C 0.480 177.091 176.600 0.019 0.000 1.039 23 E CA -0.065 56.344 56.400 0.015 0.000 0.881 23 E CB 0.448 30.160 29.700 0.021 0.000 0.970 23 E HN 0.644 nan 8.360 nan 0.000 0.486 24 A N 1.503 124.338 122.820 0.024 0.000 2.407 24 A HA 0.216 4.536 4.320 -0.000 0.000 0.248 24 A C 0.203 177.798 177.584 0.019 0.000 1.082 24 A CA -0.407 51.647 52.037 0.030 0.000 0.785 24 A CB 0.307 19.331 19.000 0.040 0.000 1.020 24 A HN 0.071 nan 8.150 nan 0.000 0.489 25 I N 2.140 122.721 120.570 0.019 0.000 2.588 25 I HA -0.009 4.161 4.170 -0.000 0.000 0.283 25 I C 0.583 176.710 176.117 0.016 0.000 1.119 25 I CA 0.026 61.334 61.300 0.014 0.000 1.419 25 I CB 0.321 38.329 38.000 0.013 0.000 1.394 25 I HN 0.651 nan 8.210 nan 0.000 0.562 26 N N 4.254 122.961 118.700 0.012 0.000 2.807 26 N HA 0.003 4.743 4.740 -0.000 0.000 0.259 26 N C 1.197 176.718 175.510 0.017 0.000 1.149 26 N CA 0.047 53.103 53.050 0.010 0.000 1.042 26 N CB 0.487 38.975 38.487 0.002 0.000 1.367 26 N HN 0.571 nan 8.380 nan 0.000 0.516 27 S N 2.980 118.695 115.700 0.025 0.000 2.383 27 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 27 S C 1.922 176.564 174.600 0.069 0.000 1.030 27 S CA 0.467 58.689 58.200 0.037 0.000 1.002 27 S CB -0.326 62.892 63.200 0.031 0.000 0.829 27 S HN 0.572 nan 8.310 nan 0.000 0.467 28 L N 0.967 122.221 121.223 0.052 0.000 2.042 28 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 28 L C 2.790 179.681 176.870 0.036 0.000 1.076 28 L CA 1.707 56.572 54.840 0.041 0.000 0.749 28 L CB -0.785 41.219 42.059 -0.091 0.000 0.893 28 L HN 0.525 nan 8.230 nan 0.000 0.432 29 A N -1.084 121.743 122.820 0.012 0.000 2.072 29 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 29 A C 2.114 179.717 177.584 0.032 0.000 1.156 29 A CA 0.529 52.572 52.037 0.011 0.000 0.701 29 A CB -0.178 18.819 19.000 -0.004 0.000 0.816 29 A HN 0.465 nan 8.150 nan 0.000 0.458 30 L N -0.675 120.572 121.223 0.040 0.000 2.084 30 L HA 0.135 4.475 4.340 -0.000 0.000 0.202 30 L C 0.029 176.934 176.870 0.058 0.000 1.074 30 L CA 0.427 55.291 54.840 0.039 0.000 0.757 30 L CB -0.127 41.950 42.059 0.030 0.000 0.918 30 L HN 0.214 nan 8.230 nan 0.000 0.444 31 L N 1.128 122.403 121.223 0.086 0.000 2.439 31 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 31 L C -1.770 175.195 176.870 0.157 0.000 1.179 31 L CA -1.639 53.276 54.840 0.125 0.000 0.828 31 L CB -0.412 41.743 42.059 0.161 0.000 1.106 31 L HN 0.052 nan 8.230 nan 0.000 0.467 32 P HA 0.341 nan 4.420 nan 0.000 0.278 32 P C -2.753 174.569 177.300 0.038 0.000 1.258 32 P CA -1.520 61.626 63.100 0.077 0.000 0.811 32 P CB 0.195 31.917 31.700 0.037 0.000 1.063 33 P HA 0.195 nan 4.420 nan 0.000 0.272 33 P C -2.325 174.592 177.300 -0.639 0.000 1.240 33 P CA -1.306 61.540 63.100 -0.424 0.000 0.791 33 P CB -0.974 30.606 31.700 -0.199 0.000 0.978 34 P HA 0.273 nan 4.420 nan 0.000 0.274 34 P C -2.485 174.488 177.300 -0.545 0.000 1.237 34 P CA -1.674 60.800 63.100 -1.044 0.000 0.793 34 P CB -1.197 29.687 31.700 -1.360 0.000 0.977 35 P HA 0.091 nan 4.420 nan 0.000 0.262 35 P C -0.335 176.761 177.300 -0.340 0.000 1.182 35 P CA 0.536 63.488 63.100 -0.246 0.000 0.761 35 P CB 0.031 31.657 31.700 -0.123 0.000 0.795 36 A N 3.673 126.319 122.820 -0.291 0.000 2.316 36 A HA 0.363 4.683 4.320 -0.000 0.000 0.284 36 A C 0.080 177.404 177.584 -0.434 0.000 1.115 36 A CA -0.654 51.172 52.037 -0.350 0.000 0.812 36 A CB 0.504 19.371 19.000 -0.222 0.000 1.064 36 A HN 0.480 nan 8.150 nan 0.000 0.489 37 V N 2.840 122.364 119.914 -0.650 0.000 2.585 37 V HA 0.497 4.616 4.120 -0.000 0.000 0.296 37 V C 1.105 177.060 176.094 -0.232 0.000 1.035 37 V CA 1.627 63.521 62.300 -0.678 0.000 1.084 37 V CB 0.301 31.717 31.823 -0.678 0.000 0.953 37 V HN 2.326 nan 8.190 nan 0.000 0.483 38 G N 3.862 112.626 108.800 -0.060 0.000 2.211 38 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 38 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 38 G C 0.256 175.151 174.900 -0.007 0.000 0.997 38 G CA 0.360 45.448 45.100 -0.021 0.000 0.652 38 G HN 1.821 nan 8.290 nan 0.000 0.500 39 S N -0.374 115.323 115.700 -0.005 0.000 2.690 39 S HA 0.759 5.229 4.470 -0.000 0.000 0.291 39 S C 1.453 176.068 174.600 0.025 0.000 1.138 39 S CA -0.271 57.926 58.200 -0.004 0.000 1.013 39 S CB 1.868 65.048 63.200 -0.034 0.000 1.053 39 S HN 0.258 nan 8.310 nan 0.000 0.539 40 I N 1.092 121.664 120.570 0.004 0.000 2.315 40 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 40 I C 2.851 178.963 176.117 -0.010 0.000 1.117 40 I CA 1.346 62.645 61.300 -0.001 0.000 1.404 40 I CB -0.807 37.189 38.000 -0.006 0.000 1.071 40 I HN 0.866 nan 8.210 nan 0.000 0.419 41 A N 0.844 123.658 122.820 -0.010 0.000 1.908 41 A HA -0.280 4.039 4.320 -0.000 0.000 0.218 41 A C 2.235 179.803 177.584 -0.026 0.000 1.181 41 A CA 1.663 53.688 52.037 -0.020 0.000 0.627 41 A CB -0.998 17.984 19.000 -0.030 0.000 0.818 41 A HN 0.457 nan 8.150 nan 0.000 0.445 42 F N -0.154 119.685 119.950 -0.185 0.000 2.234 42 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 42 F C 1.764 177.441 175.800 -0.205 0.000 1.087 42 F CA 1.223 59.055 58.000 -0.279 0.000 1.340 42 F CB -0.306 38.488 39.000 -0.344 0.000 1.031 42 F HN 0.181 nan 8.300 nan 0.000 0.500 43 L N 0.822 121.939 121.223 -0.176 0.000 2.079 43 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 43 L C 2.075 178.834 176.870 -0.185 0.000 1.081 43 L CA 1.996 56.723 54.840 -0.188 0.000 0.752 43 L CB -1.256 40.769 42.059 -0.056 0.000 0.896 43 L HN 0.220 nan 8.230 nan 0.000 0.433 44 N N -0.901 117.719 118.700 -0.134 0.000 2.216 44 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 44 N C 1.582 177.043 175.510 -0.083 0.000 1.017 44 N CA 1.255 54.257 53.050 -0.079 0.000 0.861 44 N CB -0.097 38.366 38.487 -0.040 0.000 0.986 44 N HN 0.274 nan 8.380 nan 0.000 0.428 45 D N 0.259 120.561 120.400 -0.164 0.000 2.123 45 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 45 D C 1.810 178.114 176.300 0.008 0.000 0.992 45 D CA 0.977 54.931 54.000 -0.078 0.000 0.833 45 D CB -0.158 40.496 40.800 -0.244 0.000 0.954 45 D HN 0.478 nan 8.370 nan 0.000 0.455 46 Q N 0.089 119.720 119.800 -0.283 0.000 2.084 46 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 46 Q C 2.236 178.309 176.000 0.123 0.000 0.978 46 Q CA 1.365 57.147 55.803 -0.035 0.000 0.844 46 Q CB -0.126 28.471 28.738 -0.235 0.000 0.898 46 Q HN 0.208 nan 8.270 nan 0.000 0.426 47 A N 0.816 123.651 122.820 0.025 0.000 1.933 47 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 47 A C 2.028 179.649 177.584 0.062 0.000 1.175 47 A CA 1.325 53.388 52.037 0.043 0.000 0.628 47 A CB -0.342 18.663 19.000 0.008 0.000 0.814 47 A HN 0.238 nan 8.150 nan 0.000 0.444 48 M N -1.826 117.820 119.600 0.078 0.000 2.229 48 M HA -0.070 4.409 4.480 -0.000 0.000 0.264 48 M C 2.077 178.436 176.300 0.097 0.000 1.063 48 M CA 1.137 56.483 55.300 0.078 0.000 1.114 48 M CB -1.493 31.163 32.600 0.094 0.000 1.387 48 M HN 0.691 nan 8.290 nan 0.000 0.420 49 Y N 1.840 122.166 120.300 0.044 0.000 2.200 49 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 49 Y C 2.137 177.999 175.900 -0.063 0.000 1.137 49 Y CA 1.638 59.739 58.100 0.003 0.000 1.163 49 Y CB -0.018 38.474 38.460 0.053 0.000 0.988 49 Y HN 0.185 nan 8.280 nan 0.000 0.518 50 E N 0.255 120.431 120.200 -0.039 0.000 2.072 50 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 50 E C 2.078 178.576 176.600 -0.171 0.000 0.985 50 E CA 1.434 57.743 56.400 -0.151 0.000 0.801 50 E CB -0.421 29.279 29.700 -0.000 0.000 0.750 50 E HN 0.552 nan 8.360 nan 0.000 0.452 51 Q N 0.675 120.418 119.800 -0.095 0.000 2.084 51 Q HA -0.078 4.261 4.340 -0.000 0.000 0.202 51 Q C 2.111 178.039 176.000 -0.119 0.000 0.978 51 Q CA 2.035 57.790 55.803 -0.080 0.000 0.844 51 Q CB -0.810 27.907 28.738 -0.036 0.000 0.898 51 Q HN 0.270 nan 8.270 nan 0.000 0.426 52 G N 0.181 108.890 108.800 -0.151 0.000 2.422 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 52 G C 1.532 176.289 174.900 -0.237 0.000 1.146 52 G CA 0.690 45.688 45.100 -0.170 0.000 0.769 52 G HN 0.372 nan 8.290 nan 0.000 0.547 53 R N -0.146 120.132 120.500 -0.370 0.000 2.091 53 R HA 0.056 4.396 4.340 -0.000 0.000 0.238 53 R C 2.411 178.583 176.300 -0.212 0.000 1.136 53 R CA 1.024 56.904 56.100 -0.366 0.000 0.959 53 R CB -0.317 29.675 30.300 -0.514 0.000 0.856 53 R HN 0.389 nan 8.270 nan 0.000 0.437 54 L N 0.432 121.554 121.223 -0.169 0.000 2.465 54 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 54 L C 1.671 178.486 176.870 -0.091 0.000 1.145 54 L CA 0.055 54.829 54.840 -0.110 0.000 0.834 54 L CB -0.074 41.934 42.059 -0.084 0.000 0.944 54 L HN 0.200 nan 8.230 nan 0.000 0.451 55 L N -0.583 120.579 121.223 -0.101 0.000 2.446 55 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 55 L C 2.412 179.232 176.870 -0.083 0.000 1.116 55 L CA 1.127 55.919 54.840 -0.079 0.000 0.844 55 L CB -0.527 41.488 42.059 -0.074 0.000 0.970 55 L HN 0.043 nan 8.230 nan 0.000 0.457 56 R N -0.318 120.120 120.500 -0.104 0.000 2.185 56 R HA -0.155 4.184 4.340 -0.000 0.000 0.247 56 R C 1.424 177.679 176.300 -0.075 0.000 1.159 56 R CA 1.200 57.240 56.100 -0.100 0.000 0.988 56 R CB -0.213 30.017 30.300 -0.117 0.000 0.871 56 R HN 0.362 nan 8.270 nan 0.000 0.458 57 N N -0.363 118.298 118.700 -0.065 0.000 2.280 57 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 57 N C 0.329 175.814 175.510 -0.042 0.000 1.109 57 N CA 0.673 53.693 53.050 -0.050 0.000 0.855 57 N CB 0.486 38.947 38.487 -0.045 0.000 0.974 57 N HN 0.315 nan 8.380 nan 0.000 0.482 58 T N -1.860 112.668 114.554 -0.043 0.000 2.867 58 T HA 0.243 4.593 4.350 -0.000 0.000 0.286 58 T C 1.266 175.946 174.700 -0.033 0.000 1.022 58 T CA -0.343 61.737 62.100 -0.035 0.000 0.933 58 T CB 1.314 70.162 68.868 -0.033 0.000 1.280 58 T HN -0.197 nan 8.240 nan 0.000 0.566 59 E N -0.108 120.076 120.200 -0.026 0.000 2.106 59 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 59 E C 2.247 178.831 176.600 -0.027 0.000 0.984 59 E CA 0.760 57.146 56.400 -0.023 0.000 0.806 59 E CB -0.309 29.381 29.700 -0.017 0.000 0.750 59 E HN 0.544 nan 8.360 nan 0.000 0.458 60 R N 0.878 121.362 120.500 -0.027 0.000 2.096 60 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 60 R C 2.199 178.473 176.300 -0.042 0.000 1.127 60 R CA 1.686 57.769 56.100 -0.028 0.000 0.968 60 R CB -1.074 29.212 30.300 -0.025 0.000 0.861 60 R HN 0.210 nan 8.270 nan 0.000 0.440 61 G N 0.402 109.172 108.800 -0.050 0.000 2.422 61 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 61 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 61 G C 1.402 176.263 174.900 -0.065 0.000 1.140 61 G CA 0.798 45.858 45.100 -0.067 0.000 0.775 61 G HN 0.441 nan 8.290 nan 0.000 0.545 62 K N -0.163 120.207 120.400 -0.050 0.000 2.025 62 K HA -0.024 4.295 4.320 -0.000 0.000 0.207 62 K C 2.390 178.963 176.600 -0.044 0.000 1.049 62 K CA 1.156 57.417 56.287 -0.044 0.000 0.933 62 K CB -0.283 32.198 32.500 -0.032 0.000 0.714 62 K HN 0.227 nan 8.250 nan 0.000 0.438 63 L N 1.308 122.508 121.223 -0.039 0.000 2.083 63 L HA -0.098 4.241 4.340 -0.000 0.000 0.209 63 L C 2.234 179.073 176.870 -0.051 0.000 1.083 63 L CA 2.077 56.895 54.840 -0.036 0.000 0.752 63 L CB -0.769 41.273 42.059 -0.028 0.000 0.899 63 L HN 0.267 nan 8.230 nan 0.000 0.433 64 A N -0.294 122.486 122.820 -0.067 0.000 1.883 64 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 64 A C 2.483 179.990 177.584 -0.128 0.000 1.186 64 A CA 2.099 54.077 52.037 -0.099 0.000 0.624 64 A CB -1.311 17.621 19.000 -0.114 0.000 0.822 64 A HN 0.593 nan 8.150 nan 0.000 0.444 65 A N -0.343 122.409 122.820 -0.113 0.000 1.940 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 65 A C 1.916 179.453 177.584 -0.079 0.000 1.176 65 A CA 1.758 53.729 52.037 -0.111 0.000 0.631 65 A CB -0.543 18.408 19.000 -0.081 0.000 0.814 65 A HN 0.674 nan 8.150 nan 0.000 0.446 66 E N -0.174 119.992 120.200 -0.057 0.000 2.047 66 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 66 E C 1.379 177.963 176.600 -0.028 0.000 0.987 66 E CA 1.126 57.506 56.400 -0.033 0.000 0.799 66 E CB -0.215 29.471 29.700 -0.023 0.000 0.752 66 E HN 0.522 nan 8.360 nan 0.000 0.449 67 D N 0.523 120.898 120.400 -0.042 0.000 2.218 67 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 67 D C 1.702 177.966 176.300 -0.061 0.000 0.976 67 D CA 1.002 54.987 54.000 -0.026 0.000 0.853 67 D CB -0.127 40.657 40.800 -0.026 0.000 0.939 67 D HN 0.150 nan 8.370 nan 0.000 0.481 68 A N 0.322 123.076 122.820 -0.111 0.000 2.168 68 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 68 A C 1.873 179.477 177.584 0.033 0.000 1.152 68 A CA 0.786 52.760 52.037 -0.105 0.000 0.716 68 A CB -0.585 18.235 19.000 -0.301 0.000 0.794 68 A HN 0.216 nan 8.150 nan 0.000 0.465 69 N N -0.885 117.821 118.700 0.011 0.000 2.376 69 N HA 0.066 4.806 4.740 -0.000 0.000 0.177 69 N C -0.594 174.945 175.510 0.050 0.000 1.024 69 N CA -0.303 52.767 53.050 0.033 0.000 0.893 69 N CB -0.051 38.448 38.487 0.019 0.000 0.980 69 N HN 0.246 nan 8.380 nan 0.000 0.439 70 L N 1.949 123.208 121.223 0.061 0.000 2.584 70 L HA -0.022 4.317 4.340 -0.000 0.000 0.272 70 L C 0.726 177.691 176.870 0.159 0.000 1.195 70 L CA 0.392 55.304 54.840 0.121 0.000 0.920 70 L CB 0.075 42.248 42.059 0.190 0.000 1.173 70 L HN 0.086 nan 8.230 nan 0.000 0.489 71 S N 1.242 117.023 115.700 0.134 0.000 2.693 71 S HA 0.345 4.814 4.470 -0.000 0.000 0.276 71 S C 1.317 176.007 174.600 0.151 0.000 1.192 71 S CA -0.383 57.895 58.200 0.130 0.000 0.994 71 S CB 1.227 64.475 63.200 0.080 0.000 1.012 71 S HN 0.517 nan 8.310 nan 0.000 0.550 72 S N 1.060 116.834 115.700 0.124 0.000 2.392 72 S HA -0.096 4.373 4.470 -0.000 0.000 0.232 72 S C 1.965 176.585 174.600 0.034 0.000 1.041 72 S CA 1.678 59.919 58.200 0.068 0.000 1.026 72 S CB -1.145 62.071 63.200 0.026 0.000 0.845 72 S HN 0.964 nan 8.310 nan 0.000 0.465 73 G N 1.139 109.965 108.800 0.043 0.000 2.484 73 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 73 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 73 G C 0.785 175.723 174.900 0.063 0.000 1.130 73 G CA 0.608 45.730 45.100 0.037 0.000 0.784 73 G HN 0.468 nan 8.290 nan 0.000 0.543 74 D N 0.264 120.715 120.400 0.085 0.000 2.339 74 D HA 0.045 4.684 4.640 -0.000 0.000 0.217 74 D C 2.431 178.795 176.300 0.108 0.000 1.050 74 D CA -0.041 54.019 54.000 0.100 0.000 0.856 74 D CB 0.555 41.413 40.800 0.097 0.000 0.922 74 D HN 0.184 nan 8.370 nan 0.000 0.518 75 V N 1.885 121.858 119.914 0.099 0.000 2.287 75 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 75 V C 2.699 178.917 176.094 0.207 0.000 1.053 75 V CA 2.001 64.377 62.300 0.127 0.000 1.027 75 V CB -0.690 31.166 31.823 0.054 0.000 0.646 75 V HN 0.208 nan 8.190 nan 0.000 0.447 76 A N 0.284 123.165 122.820 0.101 0.000 1.883 76 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 76 A C 2.208 179.888 177.584 0.159 0.000 1.186 76 A CA 2.185 54.263 52.037 0.067 0.000 0.624 76 A CB -0.888 18.041 19.000 -0.119 0.000 0.822 76 A HN 0.612 nan 8.150 nan 0.000 0.444 77 N N 0.481 119.269 118.700 0.146 0.000 2.381 77 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 77 N C 1.596 177.192 175.510 0.144 0.000 1.025 77 N CA 1.047 54.187 53.050 0.151 0.000 0.888 77 N CB -0.186 38.385 38.487 0.140 0.000 0.965 77 N HN 0.379 nan 8.380 nan 0.000 0.438 78 A N -0.605 122.297 122.820 0.137 0.000 2.239 78 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 78 A C 1.037 178.589 177.584 -0.054 0.000 1.171 78 A CA 0.394 52.449 52.037 0.030 0.000 0.768 78 A CB -0.528 18.456 19.000 -0.026 0.000 0.790 78 A HN 0.325 nan 8.150 nan 0.000 0.478 79 F N -0.955 119.019 119.950 0.040 0.000 2.695 79 F HA 0.092 4.619 4.527 -0.001 0.000 0.303 79 F C 2.180 178.048 175.800 0.113 0.000 1.091 79 F CA 0.444 58.478 58.000 0.057 0.000 1.300 79 F CB 0.149 39.150 39.000 0.001 0.000 1.071 79 F HN 0.098 nan 8.300 nan 0.000 0.578 80 S N 0.411 116.263 115.700 0.253 0.000 2.365 80 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 80 S C 2.550 177.292 174.600 0.236 0.000 1.039 80 S CA 1.662 60.011 58.200 0.249 0.000 1.033 80 S CB -1.027 62.278 63.200 0.175 0.000 0.887 80 S HN 0.539 nan 8.310 nan 0.000 0.447 81 G N 1.293 110.189 108.800 0.160 0.000 2.459 81 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 81 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 81 G C 1.578 176.565 174.900 0.145 0.000 1.183 81 G CA 1.028 46.203 45.100 0.124 0.000 0.776 81 G HN 0.615 nan 8.290 nan 0.000 0.552 82 A N -0.022 122.902 122.820 0.174 0.000 1.930 82 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 82 A C 2.204 179.934 177.584 0.243 0.000 1.175 82 A CA 1.343 53.495 52.037 0.192 0.000 0.627 82 A CB -0.506 18.629 19.000 0.224 0.000 0.815 82 A HN 0.394 nan 8.150 nan 0.000 0.443 83 F N -0.005 120.029 119.950 0.141 0.000 2.234 83 F HA 0.140 4.667 4.527 -0.001 0.000 0.299 83 F C 1.820 177.688 175.800 0.113 0.000 1.087 83 F CA 1.637 59.698 58.000 0.102 0.000 1.340 83 F CB 0.178 39.237 39.000 0.098 0.000 1.031 83 F HN 0.413 nan 8.300 nan 0.000 0.500 84 G N -0.188 108.703 108.800 0.151 0.000 2.179 84 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 84 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 84 G C -0.047 174.929 174.900 0.126 0.000 0.990 84 G CA 0.151 45.292 45.100 0.068 0.000 0.646 84 G HN 0.852 nan 8.290 nan 0.000 0.517 85 S N -0.564 115.290 115.700 0.256 0.000 2.547 85 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 85 S C -3.297 171.493 174.600 0.317 0.000 1.150 85 S CA -0.925 57.438 58.200 0.271 0.000 0.850 85 S CB 2.849 66.229 63.200 0.301 0.000 1.118 85 S HN 0.394 nan 8.310 nan 0.000 0.461 86 P HA 0.222 nan 4.420 nan 0.000 0.263 86 P C -0.822 176.594 177.300 0.195 0.000 1.195 86 P CA 0.060 63.268 63.100 0.180 0.000 0.762 86 P CB 0.113 31.887 31.700 0.123 0.000 0.799 87 I N 4.405 125.073 120.570 0.162 0.000 2.316 87 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 87 I C 0.809 177.028 176.117 0.170 0.000 1.107 87 I CA 0.000 61.373 61.300 0.122 0.000 1.219 87 I CB 0.325 38.333 38.000 0.013 0.000 1.455 87 I HN 0.368 nan 8.210 nan 0.000 0.498 88 T N -0.828 113.805 114.554 0.132 0.000 2.901 88 T HA 0.271 4.621 4.350 -0.000 0.000 0.293 88 T C 0.720 175.339 174.700 -0.136 0.000 1.084 88 T CA -0.776 61.334 62.100 0.018 0.000 1.008 88 T CB 2.372 71.235 68.868 -0.008 0.000 1.170 88 T HN 0.497 nan 8.240 nan 0.000 0.509 89 E N 0.349 120.232 120.200 -0.529 0.000 2.160 89 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 89 E C 1.343 177.863 176.600 -0.133 0.000 0.991 89 E CA 1.173 57.316 56.400 -0.428 0.000 0.810 89 E CB 0.017 29.414 29.700 -0.506 0.000 0.742 89 E HN 0.521 nan 8.360 nan 0.000 0.466 90 K N 0.511 120.851 120.400 -0.100 0.000 2.167 90 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 90 K C 1.396 177.997 176.600 0.002 0.000 1.052 90 K CA 1.296 57.560 56.287 -0.038 0.000 0.956 90 K CB 0.269 32.747 32.500 -0.037 0.000 0.735 90 K HN 0.156 nan 8.250 nan 0.000 0.451 91 D N -0.907 119.510 120.400 0.029 0.000 2.366 91 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 91 D C -0.267 176.161 176.300 0.213 0.000 1.022 91 D CA 0.468 54.511 54.000 0.071 0.000 0.868 91 D CB 0.794 41.641 40.800 0.079 0.000 0.953 91 D HN 0.089 nan 8.370 nan 0.000 0.514 92 A N 1.484 124.420 122.820 0.194 0.000 3.399 92 A HA 0.252 4.571 4.320 -0.000 0.000 0.262 92 A C -2.023 175.648 177.584 0.145 0.000 1.145 92 A CA -0.696 51.483 52.037 0.236 0.000 0.916 92 A CB 0.796 19.928 19.000 0.219 0.000 1.360 92 A HN -0.187 nan 8.150 nan 0.000 0.628 93 P HA -0.203 nan 4.420 nan 0.000 0.218 93 P C 1.538 178.891 177.300 0.088 0.000 1.148 93 P CA 1.946 65.098 63.100 0.087 0.000 0.822 93 P CB 0.278 32.011 31.700 0.055 0.000 0.784 94 A N 0.002 122.857 122.820 0.059 0.000 1.873 94 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 94 A C 2.262 179.844 177.584 -0.003 0.000 1.186 94 A CA 1.477 53.526 52.037 0.019 0.000 0.616 94 A CB -1.605 17.393 19.000 -0.004 0.000 0.823 94 A HN 0.180 nan 8.150 nan 0.000 0.442 95 L N -0.750 120.470 121.223 -0.005 0.000 2.027 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 95 L C 2.355 179.193 176.870 -0.053 0.000 1.074 95 L CA 2.564 57.366 54.840 -0.064 0.000 0.745 95 L CB -0.942 41.064 42.059 -0.087 0.000 0.898 95 L HN 0.632 nan 8.230 nan 0.000 0.433 96 H N -0.390 118.645 119.070 -0.058 0.000 2.422 96 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 96 H C 2.034 177.343 175.328 -0.032 0.000 1.098 96 H CA 1.545 57.568 56.048 -0.043 0.000 1.315 96 H CB 0.357 30.112 29.762 -0.012 0.000 1.382 96 H HN 0.241 nan 8.280 nan 0.000 0.523 97 K N 0.804 121.240 120.400 0.059 0.000 2.103 97 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 97 K C 2.394 178.985 176.600 -0.014 0.000 1.052 97 K CA 0.559 56.862 56.287 0.027 0.000 0.945 97 K CB -0.451 32.077 32.500 0.048 0.000 0.722 97 K HN 0.278 nan 8.250 nan 0.000 0.443 98 L N 1.627 122.836 121.223 -0.023 0.000 1.970 98 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 98 L C 2.185 179.087 176.870 0.052 0.000 1.071 98 L CA 1.654 56.498 54.840 0.007 0.000 0.751 98 L CB -0.616 41.359 42.059 -0.140 0.000 0.889 98 L HN 0.122 nan 8.230 nan 0.000 0.432 99 L N -1.300 119.876 121.223 -0.079 0.000 2.141 99 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 99 L C 2.296 179.099 176.870 -0.112 0.000 1.094 99 L CA 1.535 56.312 54.840 -0.105 0.000 0.763 99 L CB -1.146 40.787 42.059 -0.211 0.000 0.908 99 L HN 0.297 nan 8.230 nan 0.000 0.437 100 T N -1.128 113.317 114.554 -0.181 0.000 2.857 100 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 100 T C 1.641 176.258 174.700 -0.137 0.000 1.048 100 T CA 1.398 63.390 62.100 -0.179 0.000 1.139 100 T CB -0.329 68.412 68.868 -0.213 0.000 0.874 100 T HN 0.354 nan 8.240 nan 0.000 0.455 101 N N 0.788 119.400 118.700 -0.146 0.000 2.550 101 N HA 0.030 4.769 4.740 -0.000 0.000 0.186 101 N C 1.678 176.998 175.510 -0.317 0.000 1.110 101 N CA 0.327 53.177 53.050 -0.334 0.000 0.912 101 N CB -0.059 38.051 38.487 -0.628 0.000 0.968 101 N HN 0.525 nan 8.380 nan 0.000 0.448 102 M N -2.372 117.236 119.600 0.014 0.000 2.337 102 M HA 0.258 4.738 4.480 -0.000 0.000 0.256 102 M C 1.112 177.384 176.300 -0.046 0.000 1.075 102 M CA 0.086 55.473 55.300 0.145 0.000 1.024 102 M CB 0.040 32.823 32.600 0.306 0.000 1.429 102 M HN -0.052 nan 8.290 nan 0.000 0.497 103 I N 1.732 122.234 120.570 -0.113 0.000 2.143 103 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 103 I C 2.179 178.168 176.117 -0.213 0.000 1.068 103 I CA 1.529 62.742 61.300 -0.145 0.000 1.326 103 I CB -0.476 37.440 38.000 -0.140 0.000 1.028 103 I HN 0.428 nan 8.210 nan 0.000 0.412 104 E N 0.156 120.110 120.200 -0.410 0.000 2.442 104 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 104 E C 1.487 177.816 176.600 -0.453 0.000 1.030 104 E CA 0.413 56.442 56.400 -0.620 0.000 0.869 104 E CB -0.164 28.709 29.700 -1.379 0.000 0.857 104 E HN 0.511 nan 8.360 nan 0.000 0.505 105 D N 1.031 121.279 120.400 -0.254 0.000 2.117 105 D HA -0.097 4.542 4.640 -0.000 0.000 0.198 105 D C 1.751 178.041 176.300 -0.017 0.000 0.982 105 D CA 1.333 55.326 54.000 -0.012 0.000 0.828 105 D CB 0.187 41.019 40.800 0.053 0.000 0.967 105 D HN 0.151 nan 8.370 nan 0.000 0.464 106 A N 0.526 123.316 122.820 -0.050 0.000 1.911 106 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 106 A C 2.288 179.858 177.584 -0.023 0.000 1.189 106 A CA 1.434 53.455 52.037 -0.027 0.000 0.639 106 A CB -0.578 18.405 19.000 -0.028 0.000 0.839 106 A HN 0.272 nan 8.150 nan 0.000 0.449 107 G N -0.732 108.038 108.800 -0.051 0.000 2.464 107 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 107 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 107 G C 1.206 176.107 174.900 0.001 0.000 1.138 107 G CA 1.449 46.534 45.100 -0.025 0.000 0.793 107 G HN 0.516 nan 8.290 nan 0.000 0.539 108 D N -0.365 120.031 120.400 -0.007 0.000 3.161 108 D HA 0.089 4.729 4.640 -0.000 0.000 0.287 108 D C 2.520 178.881 176.300 0.102 0.000 1.343 108 D CA -0.155 53.884 54.000 0.065 0.000 1.070 108 D CB -0.457 40.409 40.800 0.110 0.000 1.188 108 D HN 0.102 nan 8.370 nan 0.000 0.409 109 L N 0.766 122.077 121.223 0.147 0.000 2.043 109 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 109 L C 2.337 179.251 176.870 0.073 0.000 1.075 109 L CA 1.543 56.464 54.840 0.134 0.000 0.752 109 L CB -0.505 41.655 42.059 0.170 0.000 0.891 109 L HN 0.115 nan 8.230 nan 0.000 0.432 110 A N -0.967 121.883 122.820 0.050 0.000 2.235 110 A HA -0.054 4.265 4.320 -0.000 0.000 0.208 110 A C 2.046 179.642 177.584 0.020 0.000 1.172 110 A CA 1.442 53.496 52.037 0.029 0.000 0.786 110 A CB -0.492 18.518 19.000 0.018 0.000 0.804 110 A HN 0.550 nan 8.150 nan 0.000 0.479 111 T N -4.567 110.005 114.554 0.030 0.000 2.964 111 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 111 T C 1.700 176.432 174.700 0.053 0.000 0.982 111 T CA 0.487 62.601 62.100 0.023 0.000 0.959 111 T CB -0.225 68.651 68.868 0.014 0.000 1.141 111 T HN 0.292 nan 8.240 nan 0.000 0.494 112 R N 1.785 122.324 120.500 0.065 0.000 2.168 112 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 112 R C 2.536 178.879 176.300 0.072 0.000 1.123 112 R CA 2.457 58.601 56.100 0.073 0.000 0.928 112 R CB -1.024 29.320 30.300 0.072 0.000 0.873 112 R HN 0.409 nan 8.270 nan 0.000 0.434 113 S N -0.989 114.744 115.700 0.056 0.000 2.380 113 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 113 S C 1.946 176.583 174.600 0.063 0.000 1.050 113 S CA 1.983 60.208 58.200 0.041 0.000 1.100 113 S CB -0.565 62.648 63.200 0.020 0.000 0.984 113 S HN 0.602 nan 8.310 nan 0.000 0.434 114 A N 0.966 123.849 122.820 0.106 0.000 1.898 114 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 114 A C 2.147 179.916 177.584 0.309 0.000 1.181 114 A CA 1.803 53.977 52.037 0.227 0.000 0.620 114 A CB -0.721 18.461 19.000 0.302 0.000 0.819 114 A HN 0.664 nan 8.150 nan 0.000 0.442 115 K N -0.414 120.114 120.400 0.215 0.000 2.063 115 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 115 K C 1.063 177.775 176.600 0.187 0.000 1.048 115 K CA 1.865 58.282 56.287 0.216 0.000 0.928 115 K CB -0.194 32.392 32.500 0.143 0.000 0.713 115 K HN 0.364 nan 8.250 nan 0.000 0.442 116 D N -1.060 119.419 120.400 0.131 0.000 2.277 116 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 116 D C 1.687 178.025 176.300 0.064 0.000 0.962 116 D CA 0.884 54.938 54.000 0.090 0.000 0.865 116 D CB -0.054 40.787 40.800 0.068 0.000 0.939 116 D HN 0.405 nan 8.370 nan 0.000 0.510 117 H N -0.823 118.205 119.070 -0.070 0.000 2.372 117 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 117 H C 1.284 176.472 175.328 -0.233 0.000 1.065 117 H CA 1.496 57.413 56.048 -0.219 0.000 1.364 117 H CB -0.009 29.499 29.762 -0.423 0.000 1.406 117 H HN 0.059 nan 8.280 nan 0.000 0.521 118 Y N -0.069 120.277 120.300 0.076 0.000 2.448 118 Y HA 0.119 4.669 4.550 -0.001 0.000 0.289 118 Y C 1.051 176.948 175.900 -0.004 0.000 1.114 118 Y CA 0.595 58.696 58.100 0.003 0.000 1.235 118 Y CB -0.061 38.462 38.460 0.106 0.000 1.045 118 Y HN 0.093 nan 8.280 nan 0.000 0.554 119 M N 0.948 120.657 119.600 0.181 0.000 2.169 119 M HA -0.318 4.161 4.480 -0.000 0.000 0.196 119 M C 0.173 176.553 176.300 0.132 0.000 0.355 119 M CA 0.629 56.003 55.300 0.124 0.000 0.396 119 M CB -1.207 31.422 32.600 0.048 0.000 1.125 119 M HN 0.242 nan 8.290 nan 0.000 0.939 120 R N 1.346 121.962 120.500 0.193 0.000 2.522 120 R HA 0.346 4.685 4.340 -0.000 0.000 0.284 120 R C 0.123 176.535 176.300 0.187 0.000 1.032 120 R CA -0.042 56.159 56.100 0.169 0.000 1.049 120 R CB 0.588 31.010 30.300 0.204 0.000 0.956 120 R HN 0.510 nan 8.270 nan 0.000 0.422 121 I N 3.998 124.674 120.570 0.177 0.000 2.754 121 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 121 I C 0.176 176.451 176.117 0.263 0.000 1.166 121 I CA 0.019 61.419 61.300 0.166 0.000 1.417 121 I CB 0.430 38.538 38.000 0.181 0.000 1.382 121 I HN 0.659 nan 8.210 nan 0.000 0.588 122 R N 6.699 127.171 120.500 -0.047 0.000 2.532 122 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 122 R C -1.874 174.131 176.300 -0.491 0.000 1.032 122 R CA -1.415 54.508 56.100 -0.295 0.000 1.089 122 R CB 0.339 30.320 30.300 -0.532 0.000 1.098 122 R HN 0.447 nan 8.270 nan 0.000 0.526 123 P HA -0.238 nan 4.420 nan 0.000 0.213 123 P C 1.132 178.305 177.300 -0.212 0.000 1.176 123 P CA 1.570 64.118 63.100 -0.920 0.000 0.919 123 P CB -0.150 31.023 31.700 -0.879 0.000 0.791 124 F N -0.151 119.799 119.950 0.001 0.000 2.154 124 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 124 F C 2.046 177.914 175.800 0.114 0.000 1.087 124 F CA 1.283 59.358 58.000 0.124 0.000 1.274 124 F CB -1.818 37.247 39.000 0.108 0.000 1.009 124 F HN -0.120 nan 8.300 nan 0.000 0.485 125 A N 0.431 122.872 122.820 -0.633 0.000 1.898 125 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 125 A C 2.192 179.730 177.584 -0.077 0.000 1.181 125 A CA 1.291 53.146 52.037 -0.304 0.000 0.620 125 A CB -1.589 17.127 19.000 -0.475 0.000 0.819 125 A HN 0.529 nan 8.150 nan 0.000 0.442 126 F N -0.636 119.192 119.950 -0.204 0.000 2.126 126 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 126 F C 1.820 177.454 175.800 -0.276 0.000 1.096 126 F CA 1.828 59.711 58.000 -0.194 0.000 1.255 126 F CB -0.190 38.734 39.000 -0.126 0.000 0.997 126 F HN 0.315 nan 8.300 nan 0.000 0.479 127 Y N 0.081 120.470 120.300 0.149 0.000 2.466 127 Y HA 0.269 4.818 4.550 -0.000 0.000 0.272 127 Y C 1.744 177.678 175.900 0.056 0.000 1.169 127 Y CA 0.261 58.416 58.100 0.091 0.000 1.285 127 Y CB -0.272 38.263 38.460 0.124 0.000 1.078 127 Y HN 0.143 nan 8.280 nan 0.000 0.523 128 G N 1.227 110.121 108.800 0.157 0.000 2.305 128 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.287 128 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.287 128 G C -0.282 174.727 174.900 0.181 0.000 1.036 128 G CA 0.592 45.773 45.100 0.135 0.000 0.887 128 G HN 0.295 nan 8.290 nan 0.000 0.505 129 V N -0.581 119.486 119.914 0.255 0.000 3.126 129 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 129 V C 0.995 177.226 176.094 0.229 0.000 1.138 129 V CA 0.341 62.770 62.300 0.215 0.000 1.034 129 V CB 2.061 34.020 31.823 0.226 0.000 1.075 129 V HN 1.205 nan 8.190 nan 0.000 0.442 130 S N 1.886 117.665 115.700 0.132 0.000 2.640 130 S HA 0.531 5.000 4.470 -0.000 0.000 0.262 130 S C 0.247 174.890 174.600 0.073 0.000 1.232 130 S CA 0.321 58.554 58.200 0.054 0.000 0.988 130 S CB 1.211 64.413 63.200 0.002 0.000 1.034 130 S HN 1.348 nan 8.310 nan 0.000 0.569 131 T N -2.961 111.582 114.554 -0.018 0.000 2.876 131 T HA 0.322 4.671 4.350 -0.000 0.000 0.277 131 T C 1.459 176.149 174.700 -0.017 0.000 0.997 131 T CA -0.214 61.908 62.100 0.036 0.000 0.966 131 T CB 0.413 69.359 68.868 0.131 0.000 1.312 131 T HN 1.252 nan 8.240 nan 0.000 0.598 132 c N 0.018 118.575 118.600 -0.071 0.000 2.594 132 c HA 0.379 4.948 4.570 -0.000 0.000 0.265 132 c C 0.998 175.037 174.090 -0.084 0.000 1.351 132 c CA -0.008 56.261 56.329 -0.100 0.000 1.744 132 c CB -2.049 40.369 42.510 -0.153 0.000 1.890 132 c HN 0.830 nan 8.230 nan 0.000 0.551 133 N N 1.169 119.838 118.700 -0.053 0.000 2.757 133 N HA 0.248 4.988 4.740 -0.000 0.000 0.296 133 N C -0.076 175.444 175.510 0.016 0.000 1.874 133 N CA -0.004 53.041 53.050 -0.008 0.000 0.885 133 N CB 0.241 38.741 38.487 0.022 0.000 1.242 133 N HN 0.368 nan 8.380 nan 0.000 0.488 142 K N 1.502 121.942 120.400 0.068 0.000 2.504 142 K HA 0.121 4.441 4.320 -0.000 0.000 0.195 142 K C 0.610 177.176 176.600 -0.057 0.000 1.036 142 K CA 0.548 56.808 56.287 -0.045 0.000 0.984 142 K CB -0.011 32.471 32.500 -0.031 0.000 0.788 142 K HN 0.394 nan 8.250 nan 0.000 0.488 143 N N -1.099 117.612 118.700 0.018 0.000 3.294 143 N HA 0.172 4.911 4.740 -0.000 0.000 0.355 143 N C 0.298 175.871 175.510 0.104 0.000 1.497 143 N CA 0.129 53.214 53.050 0.059 0.000 0.707 143 N CB 0.931 39.452 38.487 0.057 0.000 1.732 143 N HN 0.015 nan 8.380 nan 0.000 0.640 144 G N 0.323 109.206 108.800 0.139 0.000 2.258 144 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.274 144 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.274 144 G C 0.864 175.900 174.900 0.228 0.000 1.021 144 G CA 1.154 46.357 45.100 0.172 0.000 0.798 144 G HN 0.494 nan 8.290 nan 0.000 0.507 145 S N -1.441 114.419 115.700 0.268 0.000 2.423 145 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 145 S C 0.918 175.764 174.600 0.411 0.000 1.014 145 S CA 1.132 59.563 58.200 0.384 0.000 0.965 145 S CB -0.059 63.372 63.200 0.385 0.000 0.785 145 S HN 0.802 nan 8.310 nan 0.000 0.495 146 Y N 3.558 123.984 120.300 0.210 0.000 2.334 146 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 146 Y C -2.637 173.348 175.900 0.143 0.000 0.960 146 Y CA -2.658 55.526 58.100 0.139 0.000 1.164 146 Y CB 1.597 40.108 38.460 0.085 0.000 1.155 146 Y HN 0.123 nan 8.280 nan 0.000 0.478 147 P HA 0.129 nan 4.420 nan 0.000 0.283 147 P C -0.865 176.323 177.300 -0.187 0.000 1.278 147 P CA -0.607 62.232 63.100 -0.436 0.000 0.834 147 P CB 1.735 33.136 31.700 -0.499 0.000 1.150 148 S N -0.217 115.306 115.700 -0.295 0.000 2.488 148 S HA 0.252 4.722 4.470 -0.000 0.000 0.278 148 S C 1.768 176.320 174.600 -0.080 0.000 1.259 148 S CA 0.130 58.124 58.200 -0.343 0.000 1.061 148 S CB -0.757 61.990 63.200 -0.754 0.000 0.910 148 S HN 0.561 nan 8.310 nan 0.000 0.491 149 G N 3.405 112.239 108.800 0.056 0.000 2.404 149 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 149 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 149 G C 1.239 176.194 174.900 0.093 0.000 1.174 149 G CA 1.047 46.192 45.100 0.074 0.000 0.780 149 G HN 0.926 nan 8.290 nan 0.000 0.537 150 H N 0.578 119.702 119.070 0.089 0.000 2.290 150 H HA -0.077 4.479 4.556 -0.001 0.000 0.298 150 H C 2.755 178.133 175.328 0.083 0.000 1.087 150 H CA 2.316 58.427 56.048 0.105 0.000 1.291 150 H CB -0.237 29.628 29.762 0.171 0.000 1.369 150 H HN 0.272 nan 8.280 nan 0.000 0.492 151 T N -1.073 113.563 114.554 0.136 0.000 2.788 151 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 151 T C 2.255 176.985 174.700 0.049 0.000 1.044 151 T CA 1.389 63.526 62.100 0.062 0.000 1.139 151 T CB -0.534 68.312 68.868 -0.036 0.000 0.867 151 T HN 0.355 nan 8.240 nan 0.000 0.454 152 S N 0.368 116.080 115.700 0.021 0.000 2.368 152 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 152 S C 2.235 176.872 174.600 0.062 0.000 1.030 152 S CA 1.794 60.025 58.200 0.051 0.000 0.999 152 S CB -0.691 62.516 63.200 0.012 0.000 0.844 152 S HN 0.528 nan 8.310 nan 0.000 0.459 153 T N 0.828 115.378 114.554 -0.006 0.000 2.777 153 T HA 0.024 4.373 4.350 -0.000 0.000 0.266 153 T C 1.877 176.572 174.700 -0.009 0.000 1.040 153 T CA 1.271 63.346 62.100 -0.041 0.000 1.141 153 T CB -1.015 67.790 68.868 -0.103 0.000 0.868 153 T HN 0.562 nan 8.240 nan 0.000 0.444 154 G N 0.140 108.936 108.800 -0.006 0.000 2.446 154 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 154 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 154 G C 1.473 176.549 174.900 0.294 0.000 1.168 154 G CA 0.477 45.669 45.100 0.154 0.000 0.771 154 G HN 0.576 nan 8.290 nan 0.000 0.551 155 W N 1.447 122.772 121.300 0.043 0.000 2.418 155 W HA 0.066 4.726 4.660 -0.000 0.000 0.292 155 W C 2.569 179.091 176.519 0.004 0.000 1.213 155 W CA 1.110 58.483 57.345 0.046 0.000 1.283 155 W CB 0.047 29.512 29.460 0.009 0.000 1.119 155 W HN 0.320 nan 8.180 nan 0.000 0.542 156 A N 0.414 123.241 122.820 0.012 0.000 1.930 156 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 156 A C 1.868 179.329 177.584 -0.205 0.000 1.175 156 A CA 2.287 54.252 52.037 -0.120 0.000 0.627 156 A CB -1.223 17.749 19.000 -0.046 0.000 0.815 156 A HN 0.254 nan 8.150 nan 0.000 0.443 157 T N 0.335 114.773 114.554 -0.194 0.000 2.746 157 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 157 T C 2.236 176.606 174.700 -0.550 0.000 1.039 157 T CA 1.552 63.449 62.100 -0.337 0.000 1.142 157 T CB -0.448 68.214 68.868 -0.344 0.000 0.866 157 T HN 0.594 nan 8.240 nan 0.000 0.444 158 A N 1.424 123.924 122.820 -0.534 0.000 1.908 158 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 158 A C 2.167 179.485 177.584 -0.445 0.000 1.181 158 A CA 1.216 52.947 52.037 -0.509 0.000 0.627 158 A CB -0.796 18.087 19.000 -0.195 0.000 0.818 158 A HN 0.332 nan 8.150 nan 0.000 0.445 159 L N -0.405 120.508 121.223 -0.517 0.000 2.083 159 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 159 L C 2.599 179.340 176.870 -0.214 0.000 1.083 159 L CA 1.377 55.976 54.840 -0.401 0.000 0.752 159 L CB -0.969 40.839 42.059 -0.420 0.000 0.899 159 L HN 0.229 nan 8.230 nan 0.000 0.433 160 V N -1.294 118.505 119.914 -0.192 0.000 2.323 160 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 160 V C 2.396 178.399 176.094 -0.152 0.000 1.041 160 V CA 0.904 63.150 62.300 -0.090 0.000 1.025 160 V CB -0.431 31.362 31.823 -0.050 0.000 0.656 160 V HN 0.248 nan 8.190 nan 0.000 0.451 161 L N 0.645 121.710 121.223 -0.263 0.000 2.127 161 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 161 L C 2.481 179.299 176.870 -0.087 0.000 1.089 161 L CA 2.160 56.847 54.840 -0.254 0.000 0.757 161 L CB -1.046 40.752 42.059 -0.435 0.000 0.899 161 L HN 0.297 nan 8.230 nan 0.000 0.434 162 A N -1.371 121.379 122.820 -0.116 0.000 2.015 162 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 162 A C 2.309 179.856 177.584 -0.062 0.000 1.163 162 A CA 1.495 53.490 52.037 -0.070 0.000 0.646 162 A CB -0.486 18.455 19.000 -0.098 0.000 0.806 162 A HN 0.541 nan 8.150 nan 0.000 0.448 163 E N -0.291 119.872 120.200 -0.061 0.000 2.208 163 E HA -0.079 4.270 4.350 -0.000 0.000 0.193 163 E C 1.666 178.233 176.600 -0.055 0.000 0.988 163 E CA 0.776 57.156 56.400 -0.033 0.000 0.828 163 E CB -0.135 29.577 29.700 0.019 0.000 0.763 163 E HN 0.680 nan 8.360 nan 0.000 0.478 164 I N 0.750 121.264 120.570 -0.093 0.000 2.400 164 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 164 I C 1.214 177.137 176.117 -0.324 0.000 1.109 164 I CA 0.464 61.663 61.300 -0.169 0.000 1.425 164 I CB 0.186 38.082 38.000 -0.173 0.000 1.094 164 I HN -0.002 nan 8.210 nan 0.000 0.425 165 N N 0.913 119.450 118.700 -0.272 0.000 2.918 165 N HA 0.167 4.907 4.740 -0.000 0.000 0.270 165 N C -1.820 173.611 175.510 -0.132 0.000 1.536 165 N CA -2.184 50.654 53.050 -0.353 0.000 0.877 165 N CB 0.612 38.691 38.487 -0.680 0.000 1.190 165 N HN -0.037 nan 8.380 nan 0.000 0.492 166 P HA -0.192 nan 4.420 nan 0.000 0.217 166 P C 0.810 178.100 177.300 -0.017 0.000 1.148 166 P CA 1.184 64.266 63.100 -0.030 0.000 0.828 166 P CB 0.488 32.180 31.700 -0.013 0.000 0.783 167 Q N -0.512 119.281 119.800 -0.012 0.000 2.297 167 Q HA -0.093 4.246 4.340 -0.000 0.000 0.208 167 Q C 1.428 177.422 176.000 -0.009 0.000 0.981 167 Q CA 1.037 56.838 55.803 -0.002 0.000 0.876 167 Q CB -0.178 28.567 28.738 0.012 0.000 0.921 167 Q HN 0.420 nan 8.270 nan 0.000 0.446 168 R N 0.752 121.237 120.500 -0.025 0.000 2.662 168 R HA 0.079 4.419 4.340 -0.000 0.000 0.396 168 R C 1.693 178.005 176.300 0.020 0.000 1.096 168 R CA -0.001 56.096 56.100 -0.006 0.000 1.081 168 R CB 0.406 30.688 30.300 -0.030 0.000 1.382 168 R HN 0.437 nan 8.270 nan 0.000 0.580 169 Q N 0.204 120.010 119.800 0.010 0.000 2.112 169 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 169 Q C 0.909 176.935 176.000 0.043 0.000 0.987 169 Q CA 1.407 57.220 55.803 0.016 0.000 0.858 169 Q CB -0.185 28.553 28.738 -0.001 0.000 0.905 169 Q HN 0.135 nan 8.270 nan 0.000 0.420 170 N N 0.864 119.591 118.700 0.044 0.000 2.142 170 N HA -0.136 4.603 4.740 -0.000 0.000 0.186 170 N C 1.548 177.106 175.510 0.080 0.000 1.023 170 N CA 1.592 54.677 53.050 0.058 0.000 0.852 170 N CB -0.086 38.425 38.487 0.041 0.000 0.998 170 N HN 0.355 nan 8.380 nan 0.000 0.424 171 E N 1.104 121.351 120.200 0.079 0.000 2.077 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 171 E C 2.126 178.817 176.600 0.151 0.000 0.989 171 E CA 0.491 56.949 56.400 0.097 0.000 0.800 171 E CB -0.246 29.505 29.700 0.086 0.000 0.746 171 E HN 0.359 nan 8.360 nan 0.000 0.452 172 I N 0.008 120.684 120.570 0.176 0.000 2.142 172 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 172 I C 1.839 178.132 176.117 0.294 0.000 1.078 172 I CA 0.653 62.119 61.300 0.276 0.000 1.343 172 I CB -0.213 37.905 38.000 0.197 0.000 1.046 172 I HN 0.139 nan 8.210 nan 0.000 0.405 173 L N 0.788 122.117 121.223 0.177 0.000 2.079 173 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 173 L C 2.402 179.487 176.870 0.359 0.000 1.081 173 L CA 1.773 56.732 54.840 0.199 0.000 0.752 173 L CB -1.116 41.029 42.059 0.144 0.000 0.896 173 L HN 0.161 nan 8.230 nan 0.000 0.433 174 K N -0.262 120.286 120.400 0.248 0.000 2.057 174 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 174 K C 2.272 179.012 176.600 0.234 0.000 1.050 174 K CA 1.131 57.547 56.287 0.215 0.000 0.935 174 K CB -0.147 32.422 32.500 0.114 0.000 0.715 174 K HN -0.015 nan 8.250 nan 0.000 0.439 175 R N 0.079 120.688 120.500 0.181 0.000 2.073 175 R HA -0.004 4.335 4.340 -0.000 0.000 0.234 175 R C 2.209 178.541 176.300 0.054 0.000 1.134 175 R CA 2.237 58.359 56.100 0.038 0.000 0.952 175 R CB -1.320 28.918 30.300 -0.103 0.000 0.850 175 R HN 0.328 nan 8.270 nan 0.000 0.433 176 G N -0.898 108.082 108.800 0.301 0.000 2.442 176 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.219 176 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.219 176 G C 1.448 176.632 174.900 0.472 0.000 1.141 176 G CA 1.008 46.399 45.100 0.485 0.000 0.763 176 G HN 0.482 nan 8.290 nan 0.000 0.554 177 Y N 1.298 121.835 120.300 0.395 0.000 2.200 177 Y HA -0.036 4.513 4.550 -0.001 0.000 0.290 177 Y C 2.761 178.726 175.900 0.109 0.000 1.137 177 Y CA 1.777 60.015 58.100 0.230 0.000 1.163 177 Y CB 0.175 38.747 38.460 0.188 0.000 0.988 177 Y HN 0.154 nan 8.280 nan 0.000 0.518 178 E N 0.226 120.602 120.200 0.294 0.000 2.204 178 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 178 E C 2.293 178.935 176.600 0.070 0.000 0.989 178 E CA 0.818 57.318 56.400 0.166 0.000 0.824 178 E CB -0.334 29.439 29.700 0.122 0.000 0.756 178 E HN 0.548 nan 8.360 nan 0.000 0.477 179 L N 0.077 121.340 121.223 0.067 0.000 2.083 179 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 179 L C 2.439 179.374 176.870 0.108 0.000 1.083 179 L CA 1.384 56.275 54.840 0.084 0.000 0.752 179 L CB -0.670 41.455 42.059 0.110 0.000 0.899 179 L HN 0.185 nan 8.230 nan 0.000 0.433 180 G N -1.183 107.645 108.800 0.048 0.000 2.402 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 180 G C 1.463 176.352 174.900 -0.018 0.000 1.162 180 G CA 0.101 45.201 45.100 -0.000 0.000 0.777 180 G HN 0.254 nan 8.290 nan 0.000 0.539 181 Q N 0.978 120.749 119.800 -0.047 0.000 2.226 181 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 181 Q C 2.809 178.804 176.000 -0.008 0.000 0.975 181 Q CA 1.066 56.862 55.803 -0.011 0.000 0.866 181 Q CB -0.542 28.222 28.738 0.043 0.000 0.915 181 Q HN 0.420 nan 8.270 nan 0.000 0.440 182 S N 0.582 116.274 115.700 -0.013 0.000 2.382 182 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 182 S C 1.786 176.316 174.600 -0.116 0.000 1.027 182 S CA 0.711 58.873 58.200 -0.063 0.000 0.991 182 S CB 0.041 63.203 63.200 -0.063 0.000 0.823 182 S HN 0.322 nan 8.310 nan 0.000 0.469 183 R N 0.731 121.199 120.500 -0.053 0.000 2.120 183 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 183 R C 2.160 178.462 176.300 0.002 0.000 1.123 183 R CA 0.799 56.878 56.100 -0.035 0.000 0.975 183 R CB -1.012 29.437 30.300 0.248 0.000 0.866 183 R HN 0.349 nan 8.270 nan 0.000 0.446 184 V N 1.461 121.395 119.914 0.034 0.000 2.323 184 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 184 V C 2.401 178.478 176.094 -0.029 0.000 1.041 184 V CA 1.492 63.822 62.300 0.049 0.000 1.025 184 V CB -0.374 31.484 31.823 0.058 0.000 0.656 184 V HN 0.167 nan 8.190 nan 0.000 0.451 185 I N -0.593 119.933 120.570 -0.074 0.000 2.286 185 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 185 I C 2.416 178.423 176.117 -0.182 0.000 1.115 185 I CA 1.429 62.653 61.300 -0.126 0.000 1.392 185 I CB -0.399 37.537 38.000 -0.107 0.000 1.065 185 I HN 0.388 nan 8.210 nan 0.000 0.418 186 c N 0.850 119.315 118.600 -0.225 0.000 2.562 186 c HA 0.269 4.839 4.570 -0.000 0.000 0.266 186 c C 1.916 175.876 174.090 -0.217 0.000 1.382 186 c CA 0.730 56.868 56.329 -0.318 0.000 1.742 186 c CB -1.519 40.641 42.510 -0.584 0.000 1.812 186 c HN 0.799 nan 8.230 nan 0.000 0.559 187 G N -0.746 108.012 108.800 -0.070 0.000 2.141 187 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.231 187 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.231 187 G C 0.499 175.602 174.900 0.338 0.000 0.984 187 G CA 0.535 45.741 45.100 0.177 0.000 0.660 187 G HN 0.638 nan 8.290 nan 0.000 0.525 188 Y N -0.380 119.922 120.300 0.003 0.000 2.490 188 Y HA 0.178 4.728 4.550 -0.001 0.000 0.285 188 Y C 1.514 177.151 175.900 -0.438 0.000 1.117 188 Y CA 0.371 58.396 58.100 -0.125 0.000 1.262 188 Y CB 0.360 38.684 38.460 -0.226 0.000 1.043 188 Y HN 0.353 nan 8.280 nan 0.000 0.553 189 H N -2.424 116.720 119.070 0.123 0.000 3.016 189 H HA 0.104 4.660 4.556 -0.001 0.000 0.362 189 H C -1.554 173.763 175.328 -0.018 0.000 1.233 189 H CA -1.494 54.576 56.048 0.035 0.000 1.124 189 H CB 0.676 30.517 29.762 0.132 0.000 1.850 189 H HN -0.007 nan 8.280 nan 0.000 0.549 190 W N 1.043 122.517 121.300 0.291 0.000 2.303 190 W HA 0.139 4.799 4.660 -0.000 0.000 0.334 190 W C 1.821 178.427 176.519 0.146 0.000 1.197 190 W CA -0.307 57.147 57.345 0.181 0.000 1.262 190 W CB 0.772 30.314 29.460 0.136 0.000 1.153 190 W HN 0.641 nan 8.180 nan 0.000 0.596 191 Q N 1.490 121.494 119.800 0.340 0.000 2.096 191 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 191 Q C 2.128 178.222 176.000 0.156 0.000 0.993 191 Q CA 3.048 58.962 55.803 0.186 0.000 0.862 191 Q CB -0.573 28.246 28.738 0.135 0.000 0.915 191 Q HN 0.544 nan 8.270 nan 0.000 0.416 192 S N -0.376 115.439 115.700 0.191 0.000 2.419 192 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 192 S C 1.385 176.130 174.600 0.242 0.000 1.019 192 S CA 1.220 59.524 58.200 0.174 0.000 0.982 192 S CB -0.384 62.895 63.200 0.132 0.000 0.789 192 S HN 0.407 nan 8.310 nan 0.000 0.490 193 D N 1.773 122.344 120.400 0.285 0.000 2.117 193 D HA -0.065 4.574 4.640 -0.000 0.000 0.198 193 D C 2.324 178.573 176.300 -0.085 0.000 0.982 193 D CA 1.591 55.699 54.000 0.180 0.000 0.828 193 D CB -0.441 40.486 40.800 0.211 0.000 0.967 193 D HN 0.565 nan 8.370 nan 0.000 0.464 194 V N -0.739 119.133 119.914 -0.070 0.000 2.591 194 V HA -0.083 4.037 4.120 -0.000 0.000 0.249 194 V C 1.614 177.594 176.094 -0.189 0.000 1.053 194 V CA 1.348 63.552 62.300 -0.159 0.000 1.068 194 V CB -0.291 31.452 31.823 -0.135 0.000 0.689 194 V HN -0.159 nan 8.190 nan 0.000 0.462 195 D N 1.751 122.079 120.400 -0.121 0.000 2.117 195 D HA -0.090 4.549 4.640 -0.000 0.000 0.197 195 D C 2.337 178.552 176.300 -0.141 0.000 0.987 195 D CA 2.032 55.952 54.000 -0.134 0.000 0.829 195 D CB -0.317 40.456 40.800 -0.045 0.000 0.961 195 D HN 0.595 nan 8.370 nan 0.000 0.460 196 A N 1.234 123.986 122.820 -0.113 0.000 1.933 196 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 196 A C 2.345 179.806 177.584 -0.206 0.000 1.175 196 A CA 2.151 54.088 52.037 -0.166 0.000 0.628 196 A CB -0.681 18.110 19.000 -0.349 0.000 0.814 196 A HN 0.234 nan 8.150 nan 0.000 0.444 197 A N -0.016 122.670 122.820 -0.225 0.000 1.940 197 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 197 A C 2.212 179.715 177.584 -0.135 0.000 1.176 197 A CA 1.601 53.532 52.037 -0.176 0.000 0.631 197 A CB -0.469 18.428 19.000 -0.171 0.000 0.814 197 A HN 0.583 nan 8.150 nan 0.000 0.446 198 R N -0.794 119.560 120.500 -0.244 0.000 2.148 198 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 198 R C 1.912 178.132 176.300 -0.134 0.000 1.088 198 R CA 1.143 57.011 56.100 -0.386 0.000 0.985 198 R CB -0.404 29.377 30.300 -0.864 0.000 0.880 198 R HN 0.421 nan 8.270 nan 0.000 0.451 199 V N 0.217 120.074 119.914 -0.094 0.000 2.270 199 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 199 V C 2.257 178.368 176.094 0.029 0.000 1.043 199 V CA 1.445 63.737 62.300 -0.013 0.000 1.014 199 V CB -0.279 31.529 31.823 -0.025 0.000 0.645 199 V HN 0.099 nan 8.190 nan 0.000 0.447 200 V N 0.858 120.771 119.914 -0.001 0.000 2.358 200 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 200 V C 2.578 178.702 176.094 0.051 0.000 1.047 200 V CA 2.220 64.526 62.300 0.011 0.000 1.035 200 V CB -1.037 30.770 31.823 -0.027 0.000 0.658 200 V HN 0.625 nan 8.190 nan 0.000 0.452 201 G N -0.570 108.288 108.800 0.096 0.000 2.422 201 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 201 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 201 G C 1.879 176.888 174.900 0.181 0.000 1.140 201 G CA 1.280 46.473 45.100 0.156 0.000 0.775 201 G HN 0.636 nan 8.290 nan 0.000 0.545 202 S N 0.932 116.795 115.700 0.272 0.000 2.406 202 S HA 0.243 4.712 4.470 -0.000 0.000 0.228 202 S C 2.585 177.230 174.600 0.075 0.000 1.020 202 S CA 1.354 59.674 58.200 0.199 0.000 0.965 202 S CB -0.293 63.096 63.200 0.317 0.000 0.798 202 S HN 0.514 nan 8.310 nan 0.000 0.488 203 A N 1.317 124.175 122.820 0.062 0.000 1.898 203 A HA 0.076 4.395 4.320 -0.000 0.000 0.216 203 A C 2.424 180.006 177.584 -0.004 0.000 1.181 203 A CA 1.475 53.526 52.037 0.022 0.000 0.620 203 A CB -1.321 17.692 19.000 0.022 0.000 0.819 203 A HN 0.635 nan 8.150 nan 0.000 0.442 204 V N -0.016 119.894 119.914 -0.005 0.000 2.594 204 V HA -0.173 3.946 4.120 -0.000 0.000 0.253 204 V C 2.330 178.370 176.094 -0.091 0.000 1.069 204 V CA 2.148 64.426 62.300 -0.037 0.000 1.082 204 V CB -0.318 31.489 31.823 -0.025 0.000 0.680 204 V HN 0.329 nan 8.190 nan 0.000 0.469 205 V N 0.374 120.241 119.914 -0.078 0.000 2.515 205 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 205 V C 2.727 178.805 176.094 -0.026 0.000 1.058 205 V CA 1.753 63.992 62.300 -0.102 0.000 1.064 205 V CB -1.007 30.781 31.823 -0.058 0.000 0.675 205 V HN 0.646 nan 8.190 nan 0.000 0.461 206 A N 0.140 122.935 122.820 -0.042 0.000 1.898 206 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 206 A C 2.413 179.979 177.584 -0.031 0.000 1.181 206 A CA 2.357 54.367 52.037 -0.045 0.000 0.620 206 A CB -0.864 18.108 19.000 -0.048 0.000 0.819 206 A HN 0.503 nan 8.150 nan 0.000 0.442 207 T N 0.670 115.188 114.554 -0.060 0.000 2.777 207 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 207 T C 1.802 176.415 174.700 -0.145 0.000 1.040 207 T CA 1.343 63.401 62.100 -0.070 0.000 1.141 207 T CB -0.434 68.400 68.868 -0.056 0.000 0.868 207 T HN 0.343 nan 8.240 nan 0.000 0.444 208 L N 0.267 121.307 121.223 -0.304 0.000 2.081 208 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 208 L C 2.395 178.879 176.870 -0.644 0.000 1.080 208 L CA 1.495 55.908 54.840 -0.710 0.000 0.754 208 L CB -0.667 40.567 42.059 -1.374 0.000 0.893 208 L HN 0.352 nan 8.230 nan 0.000 0.433 209 H N -1.285 117.563 119.070 -0.369 0.000 2.561 209 H HA -0.080 4.475 4.556 -0.001 0.000 0.278 209 H C 2.069 177.381 175.328 -0.027 0.000 1.014 209 H CA 1.439 57.438 56.048 -0.082 0.000 1.211 209 H CB 0.006 29.740 29.762 -0.048 0.000 1.365 209 H HN 0.396 nan 8.280 nan 0.000 0.594 210 T N -3.412 111.156 114.554 0.023 0.000 3.040 210 T HA -0.005 4.344 4.350 -0.000 0.000 0.250 210 T C 0.839 175.546 174.700 0.012 0.000 1.058 210 T CA -0.471 61.643 62.100 0.024 0.000 0.988 210 T CB 0.093 68.966 68.868 0.008 0.000 0.993 210 T HN 0.148 nan 8.240 nan 0.000 0.519 211 N N 2.418 121.111 118.700 -0.012 0.000 2.422 211 N HA 0.190 4.930 4.740 -0.000 0.000 0.264 211 N C -2.100 173.432 175.510 0.037 0.000 1.063 211 N CA -1.731 51.325 53.050 0.009 0.000 0.959 211 N CB 2.015 40.489 38.487 -0.021 0.000 1.087 211 N HN -0.046 nan 8.380 nan 0.000 0.483 212 P HA -0.127 nan 4.420 nan 0.000 0.215 212 P C 0.911 178.229 177.300 0.030 0.000 1.157 212 P CA 1.571 64.690 63.100 0.032 0.000 0.874 212 P CB 0.204 31.925 31.700 0.035 0.000 0.790 213 A N -1.119 121.746 122.820 0.075 0.000 1.883 213 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 213 A C 2.161 179.760 177.584 0.025 0.000 1.186 213 A CA 1.609 53.717 52.037 0.119 0.000 0.624 213 A CB -1.894 17.271 19.000 0.275 0.000 0.822 213 A HN 0.155 nan 8.150 nan 0.000 0.444 214 F N 0.824 120.577 119.950 -0.329 0.000 2.095 214 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 214 F C 2.521 178.110 175.800 -0.352 0.000 1.104 214 F CA 2.381 59.970 58.000 -0.685 0.000 1.232 214 F CB -0.474 37.987 39.000 -0.897 0.000 0.987 214 F HN 0.341 nan 8.300 nan 0.000 0.475 215 Q N -0.390 119.307 119.800 -0.172 0.000 2.135 215 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 215 Q C 2.238 178.118 176.000 -0.200 0.000 0.981 215 Q CA 1.675 57.373 55.803 -0.175 0.000 0.856 215 Q CB -0.303 28.414 28.738 -0.035 0.000 0.902 215 Q HN 0.497 nan 8.270 nan 0.000 0.425 216 Q N 0.311 120.028 119.800 -0.138 0.000 2.020 216 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 216 Q C 2.126 178.041 176.000 -0.143 0.000 0.982 216 Q CA 1.172 56.916 55.803 -0.099 0.000 0.838 216 Q CB -0.261 28.454 28.738 -0.039 0.000 0.899 216 Q HN 0.409 nan 8.270 nan 0.000 0.423 217 Q N 0.421 120.110 119.800 -0.185 0.000 2.170 217 Q HA -0.050 4.289 4.340 -0.000 0.000 0.203 217 Q C 2.198 178.019 176.000 -0.298 0.000 0.976 217 Q CA 0.585 56.272 55.803 -0.194 0.000 0.858 217 Q CB -0.308 28.346 28.738 -0.139 0.000 0.907 217 Q HN 0.372 nan 8.270 nan 0.000 0.433 218 L N 0.433 121.362 121.223 -0.490 0.000 2.017 218 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 218 L C 2.604 179.329 176.870 -0.242 0.000 1.073 218 L CA 1.609 56.162 54.840 -0.478 0.000 0.745 218 L CB -0.281 41.409 42.059 -0.615 0.000 0.894 218 L HN 0.340 nan 8.230 nan 0.000 0.432 219 Q N -0.126 119.564 119.800 -0.184 0.000 2.050 219 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 219 Q C 2.253 178.209 176.000 -0.075 0.000 0.980 219 Q CA 1.796 57.540 55.803 -0.099 0.000 0.840 219 Q CB 0.031 28.724 28.738 -0.074 0.000 0.898 219 Q HN 0.353 nan 8.270 nan 0.000 0.424 220 K N -0.392 119.957 120.400 -0.085 0.000 2.032 220 K HA -0.173 4.146 4.320 -0.000 0.000 0.209 220 K C 1.999 178.567 176.600 -0.053 0.000 1.048 220 K CA 1.252 57.505 56.287 -0.057 0.000 0.927 220 K CB -0.211 32.256 32.500 -0.055 0.000 0.712 220 K HN 0.289 nan 8.250 nan 0.000 0.441 221 A N 1.348 124.118 122.820 -0.082 0.000 1.933 221 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 221 A C 1.848 179.426 177.584 -0.010 0.000 1.175 221 A CA 1.559 53.555 52.037 -0.067 0.000 0.628 221 A CB -0.254 18.671 19.000 -0.125 0.000 0.814 221 A HN 0.259 nan 8.150 nan 0.000 0.444 222 K N -0.413 119.977 120.400 -0.015 0.000 2.062 222 K HA 0.031 4.350 4.320 -0.000 0.000 0.205 222 K C 2.358 179.011 176.600 0.087 0.000 1.051 222 K CA 0.941 57.264 56.287 0.059 0.000 0.941 222 K CB -0.299 32.212 32.500 0.018 0.000 0.719 222 K HN 0.420 nan 8.250 nan 0.000 0.440 223 A N 1.802 124.636 122.820 0.023 0.000 1.883 223 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 223 A C 2.101 179.679 177.584 -0.010 0.000 1.186 223 A CA 1.772 53.815 52.037 0.009 0.000 0.624 223 A CB -0.516 18.481 19.000 -0.005 0.000 0.822 223 A HN 0.413 nan 8.150 nan 0.000 0.444 224 E N -1.415 118.763 120.200 -0.037 0.000 2.085 224 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 224 E C 1.784 178.227 176.600 -0.261 0.000 0.994 224 E CA 1.413 57.720 56.400 -0.155 0.000 0.801 224 E CB -0.268 29.334 29.700 -0.163 0.000 0.743 224 E HN 0.577 nan 8.360 nan 0.000 0.453 225 F N 1.145 120.973 119.950 -0.203 0.000 2.171 225 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 225 F C 2.057 177.815 175.800 -0.070 0.000 1.090 225 F CA 1.467 59.396 58.000 -0.118 0.000 1.293 225 F CB -0.511 38.490 39.000 0.002 0.000 1.013 225 F HN 0.081 nan 8.300 nan 0.000 0.486 226 A N -0.494 122.259 122.820 -0.111 0.000 1.930 226 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 226 A C 2.132 179.630 177.584 -0.143 0.000 1.175 226 A CA 1.668 53.610 52.037 -0.159 0.000 0.627 226 A CB -0.804 18.174 19.000 -0.035 0.000 0.815 226 A HN 0.525 nan 8.150 nan 0.000 0.443 227 Q N -0.854 118.899 119.800 -0.078 0.000 2.187 227 Q HA -0.085 4.254 4.340 -0.000 0.000 0.199 227 Q C 1.489 177.551 176.000 0.103 0.000 0.957 227 Q CA 1.231 57.043 55.803 0.015 0.000 0.857 227 Q CB -0.269 28.512 28.738 0.071 0.000 0.929 227 Q HN 0.878 nan 8.270 nan 0.000 0.453 228 H N -0.874 118.139 119.070 -0.094 0.000 2.567 228 H HA -0.031 4.524 4.556 -0.000 0.000 0.276 228 H C 1.328 176.576 175.328 -0.134 0.000 1.016 228 H CA 0.349 56.348 56.048 -0.081 0.000 1.186 228 H CB 0.463 30.207 29.762 -0.030 0.000 1.351 228 H HN 0.389 nan 8.280 nan 0.000 0.605 229 Q N 0.033 119.785 119.800 -0.081 0.000 2.297 229 Q HA 0.120 4.459 4.340 -0.000 0.000 0.203 229 Q C 0.579 176.535 176.000 -0.073 0.000 0.931 229 Q CA 0.500 56.224 55.803 -0.133 0.000 0.885 229 Q CB 0.967 29.566 28.738 -0.232 0.000 0.991 229 Q HN 0.149 nan 8.270 nan 0.000 0.498 230 K N 0.000 120.371 120.400 -0.049 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 230 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543