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 3fvb_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMKGEPKVI ERLNEALFLE LGAVNQYWLH YRLLNDWGYT RLAKKEREES DATA SEQUENCE IEEMHHADKL IDRIIFLEGF PNLQTVSPLR IGQNVKEVLE ADLKGEYDAR DATA SEQUENCE ASYKESREIC DKLGDYVSKQ LFDELLADEE GHIDFLETQL DLLAKIGGER DATA SEQUENCE YGQLNAAPAD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 -1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 -1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 0 S N -2.766 112.915 115.700 -0.031 0.000 2.596 0 S HA 0.583 5.057 4.470 0.006 0.000 0.270 0 S C 0.954 175.493 174.600 -0.101 0.000 1.155 0 S CA 0.812 58.976 58.200 -0.061 0.000 0.827 0 S CB 1.088 64.252 63.200 -0.059 0.000 1.130 0 S HN 2.128 nan 8.310 nan 0.000 0.467 1 M N 0.699 120.186 119.600 -0.188 0.000 2.495 1 M HA 0.462 4.945 4.480 0.006 0.000 0.237 1 M C 0.725 176.850 176.300 -0.291 0.000 1.131 1 M CA 0.584 55.674 55.300 -0.351 0.000 1.032 1 M CB -1.544 30.595 32.600 -0.769 0.000 1.513 1 M HN 0.771 nan 8.290 nan 0.000 0.488 2 K N 2.112 122.408 120.400 -0.173 0.000 2.437 2 K HA 0.285 4.609 4.320 0.006 0.000 0.277 2 K C 0.834 177.378 176.600 -0.094 0.000 1.073 2 K CA 0.360 56.576 56.287 -0.118 0.000 1.105 2 K CB -0.076 32.379 32.500 -0.075 0.000 0.881 2 K HN 0.580 nan 8.250 nan 0.000 0.475 3 G N 3.394 112.146 108.800 -0.080 0.000 2.572 3 G HA2 0.047 4.011 3.960 0.006 0.000 0.261 3 G HA3 0.047 4.011 3.960 0.006 0.000 0.261 3 G C -0.572 174.312 174.900 -0.026 0.000 1.197 3 G CA -0.638 44.436 45.100 -0.044 0.000 0.870 3 G HN 0.620 nan 8.290 nan 0.000 0.548 4 E N 1.056 121.246 120.200 -0.017 0.000 2.415 4 E HA 0.028 4.382 4.350 0.006 0.000 0.263 4 E C -1.308 175.292 176.600 -0.001 0.000 0.995 4 E CA -1.288 55.105 56.400 -0.013 0.000 0.915 4 E CB 1.464 31.154 29.700 -0.016 0.000 0.951 4 E HN 0.131 nan 8.360 nan 0.000 0.449 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 1.265 178.572 177.300 0.011 0.000 1.150 5 P CA 1.479 64.583 63.100 0.006 0.000 0.843 5 P CB 0.315 32.016 31.700 0.000 0.000 0.787 6 K N -0.491 119.911 120.400 0.004 0.000 2.148 6 K HA -0.070 4.254 4.320 0.006 0.000 0.204 6 K C 1.786 178.396 176.600 0.017 0.000 1.050 6 K CA 0.889 57.179 56.287 0.004 0.000 0.942 6 K CB -0.811 31.685 32.500 -0.007 0.000 0.724 6 K HN -0.119 nan 8.250 nan 0.000 0.446 7 V N 0.844 120.773 119.914 0.025 0.000 2.307 7 V HA -0.227 3.897 4.120 0.006 0.000 0.245 7 V C 2.099 178.251 176.094 0.096 0.000 1.045 7 V CA 1.758 64.096 62.300 0.063 0.000 1.024 7 V CB -0.352 31.507 31.823 0.059 0.000 0.651 7 V HN 0.286 nan 8.190 nan 0.000 0.449 8 I N 0.044 120.654 120.570 0.066 0.000 2.226 8 I HA -0.274 3.900 4.170 0.006 0.000 0.245 8 I C 2.592 178.754 176.117 0.076 0.000 1.100 8 I CA 1.919 63.260 61.300 0.069 0.000 1.374 8 I CB -0.359 37.671 38.000 0.049 0.000 1.057 8 I HN 0.416 nan 8.210 nan 0.000 0.413 9 E N 0.976 121.209 120.200 0.056 0.000 2.058 9 E HA -0.267 4.087 4.350 0.006 0.000 0.194 9 E C 2.365 179.010 176.600 0.074 0.000 0.997 9 E CA 1.248 57.676 56.400 0.048 0.000 0.801 9 E CB 0.112 29.826 29.700 0.022 0.000 0.746 9 E HN 0.255 nan 8.360 nan 0.000 0.450 10 R N 0.254 120.805 120.500 0.085 0.000 2.096 10 R HA -0.102 4.241 4.340 0.006 0.000 0.235 10 R C 2.536 179.020 176.300 0.307 0.000 1.127 10 R CA 0.849 57.017 56.100 0.113 0.000 0.968 10 R CB -0.928 29.357 30.300 -0.025 0.000 0.861 10 R HN 0.338 nan 8.270 nan 0.000 0.440 11 L N 0.917 122.334 121.223 0.323 0.000 2.046 11 L HA -0.165 4.179 4.340 0.006 0.000 0.208 11 L C 2.098 179.067 176.870 0.164 0.000 1.077 11 L CA 1.152 56.148 54.840 0.259 0.000 0.747 11 L CB -0.480 41.649 42.059 0.116 0.000 0.896 11 L HN 0.151 nan 8.230 nan 0.000 0.432 12 N N -0.169 118.608 118.700 0.129 0.000 2.188 12 N HA -0.211 4.532 4.740 0.006 0.000 0.184 12 N C 1.779 177.377 175.510 0.147 0.000 1.018 12 N CA 1.105 54.217 53.050 0.104 0.000 0.858 12 N CB 0.006 38.531 38.487 0.063 0.000 0.989 12 N HN 0.428 nan 8.380 nan 0.000 0.426 13 E N 0.690 120.986 120.200 0.159 0.000 2.077 13 E HA -0.120 4.234 4.350 0.006 0.000 0.193 13 E C 1.781 178.580 176.600 0.333 0.000 0.989 13 E CA 1.077 57.602 56.400 0.208 0.000 0.800 13 E CB 0.006 29.802 29.700 0.159 0.000 0.746 13 E HN 0.290 nan 8.360 nan 0.000 0.452 14 A N 1.102 124.142 122.820 0.365 0.000 1.902 14 A HA -0.163 4.161 4.320 0.006 0.000 0.217 14 A C 2.141 179.903 177.584 0.296 0.000 1.181 14 A CA 1.302 53.609 52.037 0.449 0.000 0.623 14 A CB -0.674 18.549 19.000 0.371 0.000 0.818 14 A HN 0.394 nan 8.150 nan 0.000 0.443 15 L N -1.433 119.913 121.223 0.205 0.000 2.017 15 L HA -0.108 4.236 4.340 0.006 0.000 0.208 15 L C 2.173 179.158 176.870 0.192 0.000 1.073 15 L CA 2.250 57.177 54.840 0.146 0.000 0.745 15 L CB -0.908 41.206 42.059 0.092 0.000 0.894 15 L HN 0.423 nan 8.230 nan 0.000 0.432 16 F N -0.211 119.780 119.950 0.067 0.000 2.091 16 F HA -0.273 4.257 4.527 0.006 0.000 0.299 16 F C 2.091 177.924 175.800 0.054 0.000 1.103 16 F CA 2.049 60.080 58.000 0.052 0.000 1.228 16 F CB -0.419 38.615 39.000 0.057 0.000 0.984 16 F HN 0.083 nan 8.300 nan 0.000 0.477 17 L N -0.286 121.010 121.223 0.123 0.000 2.056 17 L HA -0.158 4.186 4.340 0.006 0.000 0.207 17 L C 2.534 179.399 176.870 -0.008 0.000 1.078 17 L CA 1.158 55.994 54.840 -0.006 0.000 0.749 17 L CB -0.794 41.337 42.059 0.120 0.000 0.901 17 L HN 0.082 nan 8.230 nan 0.000 0.433 18 E N 0.449 120.706 120.200 0.094 0.000 2.077 18 E HA -0.181 4.173 4.350 0.006 0.000 0.193 18 E C 2.353 178.937 176.600 -0.026 0.000 0.989 18 E CA 1.162 57.608 56.400 0.076 0.000 0.800 18 E CB -0.261 29.519 29.700 0.134 0.000 0.746 18 E HN 0.496 nan 8.360 nan 0.000 0.452 19 L N 0.145 121.344 121.223 -0.040 0.000 2.083 19 L HA -0.088 4.256 4.340 0.006 0.000 0.209 19 L C 2.532 179.317 176.870 -0.142 0.000 1.083 19 L CA 1.202 55.995 54.840 -0.078 0.000 0.752 19 L CB -0.791 41.238 42.059 -0.050 0.000 0.899 19 L HN 0.174 nan 8.230 nan 0.000 0.433 20 G N -0.214 108.460 108.800 -0.210 0.000 2.418 20 G HA2 -0.242 3.722 3.960 0.006 0.000 0.217 20 G HA3 -0.242 3.722 3.960 0.006 0.000 0.217 20 G C 1.778 176.524 174.900 -0.257 0.000 1.158 20 G CA 0.841 45.791 45.100 -0.249 0.000 0.771 20 G HN 0.462 nan 8.290 nan 0.000 0.545 21 A N 0.076 122.721 122.820 -0.291 0.000 1.898 21 A HA 0.132 4.455 4.320 0.006 0.000 0.216 21 A C 2.602 179.841 177.584 -0.575 0.000 1.181 21 A CA 1.653 53.353 52.037 -0.561 0.000 0.620 21 A CB -0.642 18.103 19.000 -0.424 0.000 0.819 21 A HN 0.237 nan 8.150 nan 0.000 0.442 22 V N 1.119 120.885 119.914 -0.246 0.000 2.252 22 V HA -0.317 3.807 4.120 0.006 0.000 0.249 22 V C 2.328 178.421 176.094 -0.001 0.000 1.056 22 V CA 2.433 64.685 62.300 -0.080 0.000 1.022 22 V CB -0.967 30.820 31.823 -0.059 0.000 0.641 22 V HN 0.581 nan 8.190 nan 0.000 0.445 23 N N -0.458 118.205 118.700 -0.062 0.000 2.171 23 N HA -0.149 4.595 4.740 0.006 0.000 0.184 23 N C 1.841 177.350 175.510 -0.000 0.000 1.021 23 N CA 1.349 54.399 53.050 -0.000 0.000 0.854 23 N CB -0.402 38.054 38.487 -0.052 0.000 0.994 23 N HN 0.629 nan 8.380 nan 0.000 0.426 24 Q N -0.461 119.263 119.800 -0.126 0.000 2.061 24 Q HA -0.165 4.179 4.340 0.006 0.000 0.204 24 Q C 1.230 177.238 176.000 0.013 0.000 0.984 24 Q CA 1.355 57.056 55.803 -0.171 0.000 0.846 24 Q CB -0.078 28.535 28.738 -0.209 0.000 0.902 24 Q HN 0.343 nan 8.270 nan 0.000 0.421 25 Y N -1.085 119.248 120.300 0.056 0.000 2.242 25 Y HA -0.231 4.323 4.550 0.006 0.000 0.291 25 Y C 1.976 177.965 175.900 0.148 0.000 1.137 25 Y CA 0.323 58.503 58.100 0.132 0.000 1.181 25 Y CB -1.061 37.478 38.460 0.132 0.000 0.989 25 Y HN 0.391 nan 8.280 nan 0.000 0.527 26 W N 0.227 121.641 121.300 0.190 0.000 2.379 26 W HA -0.205 4.459 4.660 0.006 0.000 0.307 26 W C 2.091 178.706 176.519 0.160 0.000 1.200 26 W CA 1.337 58.797 57.345 0.192 0.000 1.297 26 W CB -0.518 29.006 29.460 0.107 0.000 1.140 26 W HN 0.136 nan 8.180 nan 0.000 0.507 27 L N 0.577 121.935 121.223 0.226 0.000 2.046 27 L HA -0.197 4.147 4.340 0.006 0.000 0.208 27 L C 2.403 179.269 176.870 -0.008 0.000 1.077 27 L CA 2.245 57.125 54.840 0.066 0.000 0.747 27 L CB -1.437 40.625 42.059 0.006 0.000 0.896 27 L HN 0.002 nan 8.230 nan 0.000 0.432 28 H N -2.706 116.375 119.070 0.018 0.000 2.387 28 H HA -0.236 4.323 4.556 0.006 0.000 0.299 28 H C 1.983 177.220 175.328 -0.152 0.000 1.090 28 H CA 1.475 57.485 56.048 -0.063 0.000 1.332 28 H CB -0.121 29.677 29.762 0.060 0.000 1.386 28 H HN 0.520 nan 8.280 nan 0.000 0.516 29 Y N 1.833 122.061 120.300 -0.121 0.000 2.097 29 Y HA -0.250 4.303 4.550 0.006 0.000 0.282 29 Y C 2.272 177.983 175.900 -0.316 0.000 1.152 29 Y CA 1.305 59.230 58.100 -0.290 0.000 1.136 29 Y CB -0.250 37.885 38.460 -0.543 0.000 0.975 29 Y HN -0.076 nan 8.280 nan 0.000 0.498 30 R N 0.518 120.522 120.500 -0.827 0.000 2.096 30 R HA -0.109 4.235 4.340 0.006 0.000 0.235 30 R C 2.438 178.405 176.300 -0.557 0.000 1.127 30 R CA 1.577 57.199 56.100 -0.797 0.000 0.968 30 R CB -1.015 29.015 30.300 -0.451 0.000 0.861 30 R HN 0.474 nan 8.270 nan 0.000 0.440 31 L N 0.397 121.304 121.223 -0.527 0.000 2.027 31 L HA -0.156 4.188 4.340 0.006 0.000 0.206 31 L C 2.517 178.620 176.870 -1.277 0.000 1.074 31 L CA 1.093 55.417 54.840 -0.860 0.000 0.745 31 L CB -0.502 41.042 42.059 -0.858 0.000 0.898 31 L HN 0.111 nan 8.230 nan 0.000 0.433 32 L N -0.251 120.467 121.223 -0.840 0.000 2.042 32 L HA -0.261 4.083 4.340 0.006 0.000 0.210 32 L C 2.514 179.277 176.870 -0.178 0.000 1.076 32 L CA 1.396 56.012 54.840 -0.374 0.000 0.749 32 L CB -0.707 41.299 42.059 -0.089 0.000 0.893 32 L HN 0.449 nan 8.230 nan 0.000 0.432 33 N N 0.264 118.795 118.700 -0.282 0.000 2.120 33 N HA -0.265 4.478 4.740 0.006 0.000 0.188 33 N C 1.595 176.999 175.510 -0.176 0.000 1.024 33 N CA 1.966 54.889 53.050 -0.213 0.000 0.852 33 N CB 0.014 38.303 38.487 -0.330 0.000 1.003 33 N HN 0.360 nan 8.380 nan 0.000 0.424 34 D N -0.373 119.885 120.400 -0.237 0.000 2.144 34 D HA -0.161 4.483 4.640 0.006 0.000 0.199 34 D C 1.417 177.761 176.300 0.074 0.000 0.984 34 D CA 1.112 55.050 54.000 -0.102 0.000 0.834 34 D CB -0.161 40.568 40.800 -0.117 0.000 0.955 34 D HN 0.345 nan 8.370 nan 0.000 0.465 35 W N -0.092 121.166 121.300 -0.070 0.000 2.800 35 W HA 0.387 5.051 4.660 0.006 0.000 0.249 35 W C 1.857 178.130 176.519 -0.409 0.000 1.294 35 W CA 0.954 58.228 57.345 -0.118 0.000 1.402 35 W CB -0.585 28.931 29.460 0.092 0.000 1.126 35 W HN 0.282 nan 8.180 nan 0.000 0.652 36 G N -1.207 107.487 108.800 -0.177 0.000 2.201 36 G HA2 -0.287 3.677 3.960 0.006 0.000 0.212 36 G HA3 -0.287 3.677 3.960 0.006 0.000 0.212 36 G C -0.128 174.545 174.900 -0.379 0.000 0.994 36 G CA -0.230 44.679 45.100 -0.318 0.000 0.644 36 G HN 0.205 nan 8.290 nan 0.000 0.508 37 Y N 2.857 123.212 120.300 0.092 0.000 2.830 37 Y HA 0.349 4.903 4.550 0.007 0.000 0.371 37 Y C 2.266 178.180 175.900 0.022 0.000 1.246 37 Y CA 0.389 58.526 58.100 0.061 0.000 1.890 37 Y CB -0.546 37.982 38.460 0.113 0.000 1.995 37 Y HN 0.282 nan 8.280 nan 0.000 0.430 38 T N -2.735 111.860 114.554 0.069 0.000 2.833 38 T HA -0.170 4.184 4.350 0.006 0.000 0.269 38 T C 1.903 176.639 174.700 0.060 0.000 1.054 38 T CA 1.059 63.187 62.100 0.047 0.000 1.135 38 T CB 0.073 68.949 68.868 0.013 0.000 0.869 38 T HN 0.453 nan 8.240 nan 0.000 0.466 39 R N 0.285 120.821 120.500 0.060 0.000 2.062 39 R HA 0.169 4.513 4.340 0.006 0.000 0.229 39 R C 2.464 178.796 176.300 0.053 0.000 1.128 39 R CA 1.019 57.142 56.100 0.039 0.000 0.960 39 R CB -0.737 29.573 30.300 0.016 0.000 0.855 39 R HN 0.295 nan 8.270 nan 0.000 0.432 40 L N 1.298 122.571 121.223 0.084 0.000 2.093 40 L HA -0.028 4.316 4.340 0.006 0.000 0.208 40 L C 2.319 179.244 176.870 0.092 0.000 1.085 40 L CA 1.692 56.594 54.840 0.103 0.000 0.755 40 L CB -0.688 41.445 42.059 0.124 0.000 0.904 40 L HN 0.140 nan 8.230 nan 0.000 0.435 41 A N -0.449 122.434 122.820 0.105 0.000 1.892 41 A HA -0.281 4.043 4.320 0.006 0.000 0.218 41 A C 2.346 179.997 177.584 0.112 0.000 1.188 41 A CA 2.181 54.299 52.037 0.135 0.000 0.631 41 A CB -0.560 18.514 19.000 0.123 0.000 0.822 41 A HN 0.515 nan 8.150 nan 0.000 0.447 42 K N -0.702 119.720 120.400 0.035 0.000 2.057 42 K HA -0.192 4.132 4.320 0.006 0.000 0.207 42 K C 2.195 178.720 176.600 -0.126 0.000 1.049 42 K CA 1.644 57.883 56.287 -0.079 0.000 0.931 42 K CB -0.124 32.346 32.500 -0.049 0.000 0.714 42 K HN 0.350 nan 8.250 nan 0.000 0.440 43 K N 1.755 122.116 120.400 -0.065 0.000 2.057 43 K HA -0.188 4.136 4.320 0.006 0.000 0.207 43 K C 1.881 178.405 176.600 -0.127 0.000 1.049 43 K CA 1.636 57.866 56.287 -0.095 0.000 0.931 43 K CB -0.136 32.353 32.500 -0.019 0.000 0.714 43 K HN -0.018 nan 8.250 nan 0.000 0.440 44 E N 0.341 120.496 120.200 -0.075 0.000 2.077 44 E HA -0.138 4.216 4.350 0.006 0.000 0.193 44 E C 2.059 178.573 176.600 -0.144 0.000 0.989 44 E CA 1.324 57.678 56.400 -0.078 0.000 0.800 44 E CB -0.135 29.582 29.700 0.029 0.000 0.746 44 E HN 0.322 nan 8.360 nan 0.000 0.452 45 R N 0.384 120.681 120.500 -0.338 0.000 2.081 45 R HA -0.159 4.184 4.340 0.006 0.000 0.235 45 R C 2.027 178.163 176.300 -0.273 0.000 1.131 45 R CA 1.789 57.515 56.100 -0.623 0.000 0.960 45 R CB -0.131 29.406 30.300 -1.271 0.000 0.856 45 R HN 0.240 nan 8.270 nan 0.000 0.436 46 E N -0.072 119.992 120.200 -0.226 0.000 2.085 46 E HA -0.194 4.160 4.350 0.006 0.000 0.194 46 E C 1.937 178.465 176.600 -0.119 0.000 0.994 46 E CA 1.078 57.390 56.400 -0.147 0.000 0.801 46 E CB 0.034 29.635 29.700 -0.164 0.000 0.743 46 E HN 0.339 nan 8.360 nan 0.000 0.453 47 E N 0.451 120.556 120.200 -0.158 0.000 2.072 47 E HA -0.140 4.214 4.350 0.006 0.000 0.191 47 E C 2.122 178.781 176.600 0.098 0.000 0.985 47 E CA 0.658 56.956 56.400 -0.171 0.000 0.801 47 E CB -0.470 28.991 29.700 -0.398 0.000 0.750 47 E HN 0.056 nan 8.360 nan 0.000 0.452 48 S N 0.473 116.301 115.700 0.214 0.000 2.359 48 S HA -0.142 4.332 4.470 0.006 0.000 0.224 48 S C 2.101 176.804 174.600 0.172 0.000 1.035 48 S CA 1.063 59.451 58.200 0.314 0.000 1.018 48 S CB -0.243 63.230 63.200 0.455 0.000 0.876 48 S HN 0.187 nan 8.310 nan 0.000 0.448 49 I N 1.384 122.038 120.570 0.139 0.000 2.226 49 I HA -0.170 4.004 4.170 0.006 0.000 0.245 49 I C 2.608 178.769 176.117 0.072 0.000 1.100 49 I CA 1.495 62.843 61.300 0.080 0.000 1.374 49 I CB -0.450 37.609 38.000 0.098 0.000 1.057 49 I HN 0.400 nan 8.210 nan 0.000 0.413 50 E N 0.620 120.836 120.200 0.026 0.000 2.085 50 E HA -0.226 4.128 4.350 0.006 0.000 0.194 50 E C 2.048 178.506 176.600 -0.235 0.000 0.994 50 E CA 1.147 57.503 56.400 -0.074 0.000 0.801 50 E CB -0.097 29.488 29.700 -0.192 0.000 0.743 50 E HN 0.486 nan 8.360 nan 0.000 0.453 51 E N 0.407 120.521 120.200 -0.144 0.000 2.150 51 E HA -0.131 4.222 4.350 0.006 0.000 0.193 51 E C 2.045 178.612 176.600 -0.055 0.000 0.985 51 E CA 0.743 57.076 56.400 -0.112 0.000 0.814 51 E CB -0.230 29.474 29.700 0.006 0.000 0.752 51 E HN 0.398 nan 8.360 nan 0.000 0.466 52 M N 0.309 119.862 119.600 -0.078 0.000 2.108 52 M HA -0.166 4.318 4.480 0.006 0.000 0.261 52 M C 2.211 178.403 176.300 -0.179 0.000 1.066 52 M CA 1.330 56.542 55.300 -0.146 0.000 1.107 52 M CB -0.475 31.989 32.600 -0.226 0.000 1.356 52 M HN 0.162 nan 8.290 nan 0.000 0.406 53 H N -1.018 118.012 119.070 -0.066 0.000 2.389 53 H HA -0.109 4.451 4.556 0.006 0.000 0.299 53 H C 1.939 177.293 175.328 0.043 0.000 1.081 53 H CA 1.578 57.604 56.048 -0.037 0.000 1.345 53 H CB -0.593 29.133 29.762 -0.060 0.000 1.393 53 H HN 0.630 nan 8.280 nan 0.000 0.520 54 H N 0.128 119.239 119.070 0.069 0.000 2.321 54 H HA -0.078 4.482 4.556 0.007 0.000 0.300 54 H C 2.434 177.743 175.328 -0.033 0.000 1.087 54 H CA 0.623 56.674 56.048 0.005 0.000 1.319 54 H CB 0.222 30.000 29.762 0.026 0.000 1.379 54 H HN 0.329 nan 8.280 nan 0.000 0.501 55 A N 1.010 123.893 122.820 0.106 0.000 1.883 55 A HA -0.271 4.053 4.320 0.006 0.000 0.217 55 A C 2.011 179.588 177.584 -0.011 0.000 1.186 55 A CA 2.132 54.185 52.037 0.026 0.000 0.624 55 A CB -0.576 18.420 19.000 -0.006 0.000 0.822 55 A HN 0.445 nan 8.150 nan 0.000 0.444 56 D N -0.694 119.696 120.400 -0.018 0.000 2.123 56 D HA -0.149 4.495 4.640 0.006 0.000 0.196 56 D C 1.954 178.241 176.300 -0.023 0.000 0.992 56 D CA 1.671 55.653 54.000 -0.029 0.000 0.833 56 D CB -0.128 40.652 40.800 -0.033 0.000 0.954 56 D HN 0.468 nan 8.370 nan 0.000 0.455 57 K N -0.477 119.918 120.400 -0.008 0.000 2.063 57 K HA -0.107 4.217 4.320 0.006 0.000 0.208 57 K C 2.284 178.829 176.600 -0.093 0.000 1.048 57 K CA 0.853 57.112 56.287 -0.047 0.000 0.928 57 K CB -0.137 32.330 32.500 -0.054 0.000 0.713 57 K HN 0.243 nan 8.250 nan 0.000 0.442 58 L N 0.635 121.797 121.223 -0.103 0.000 2.027 58 L HA -0.177 4.167 4.340 0.006 0.000 0.206 58 L C 2.308 179.133 176.870 -0.074 0.000 1.074 58 L CA 1.103 55.868 54.840 -0.125 0.000 0.745 58 L CB -0.406 41.586 42.059 -0.111 0.000 0.898 58 L HN 0.140 nan 8.230 nan 0.000 0.433 59 I N -0.112 120.423 120.570 -0.059 0.000 2.163 59 I HA -0.338 3.836 4.170 0.006 0.000 0.243 59 I C 2.323 178.413 176.117 -0.045 0.000 1.085 59 I CA 1.501 62.763 61.300 -0.062 0.000 1.347 59 I CB -0.397 37.561 38.000 -0.071 0.000 1.044 59 I HN 0.318 nan 8.210 nan 0.000 0.408 60 D N 0.766 121.144 120.400 -0.037 0.000 2.104 60 D HA -0.241 4.403 4.640 0.006 0.000 0.194 60 D C 2.236 178.547 176.300 0.019 0.000 0.994 60 D CA 1.431 55.422 54.000 -0.015 0.000 0.830 60 D CB -0.044 40.736 40.800 -0.032 0.000 0.959 60 D HN 0.006 nan 8.370 nan 0.000 0.452 61 R N 0.293 120.788 120.500 -0.008 0.000 2.081 61 R HA 0.012 4.356 4.340 0.006 0.000 0.235 61 R C 2.473 178.827 176.300 0.090 0.000 1.131 61 R CA 1.094 57.217 56.100 0.039 0.000 0.960 61 R CB -0.767 29.506 30.300 -0.045 0.000 0.856 61 R HN 0.286 nan 8.270 nan 0.000 0.436 62 I N -0.012 120.575 120.570 0.028 0.000 2.163 62 I HA -0.309 3.865 4.170 0.006 0.000 0.243 62 I C 2.102 178.240 176.117 0.036 0.000 1.085 62 I CA 1.554 62.869 61.300 0.026 0.000 1.347 62 I CB -0.279 37.715 38.000 -0.010 0.000 1.044 62 I HN 0.172 nan 8.210 nan 0.000 0.408 63 I N -0.196 120.395 120.570 0.035 0.000 2.315 63 I HA -0.302 3.871 4.170 0.006 0.000 0.248 63 I C 2.467 178.634 176.117 0.083 0.000 1.117 63 I CA 1.227 62.553 61.300 0.044 0.000 1.404 63 I CB -0.364 37.653 38.000 0.028 0.000 1.071 63 I HN 0.165 nan 8.210 nan 0.000 0.419 64 F N 1.681 121.620 119.950 -0.018 0.000 2.161 64 F HA -0.167 4.363 4.527 0.005 0.000 0.300 64 F C 1.905 177.702 175.800 -0.005 0.000 1.089 64 F CA 1.563 59.556 58.000 -0.012 0.000 1.282 64 F CB -0.223 38.766 39.000 -0.019 0.000 1.010 64 F HN -0.084 nan 8.300 nan 0.000 0.485 65 L N 0.390 121.548 121.223 -0.109 0.000 2.627 65 L HA 0.024 4.368 4.340 0.006 0.000 0.233 65 L C 0.399 177.186 176.870 -0.137 0.000 1.144 65 L CA 0.557 55.286 54.840 -0.185 0.000 0.892 65 L CB -0.897 41.150 42.059 -0.020 0.000 1.039 65 L HN 0.201 nan 8.230 nan 0.000 0.442 66 E N -0.721 119.414 120.200 -0.108 0.000 2.637 66 E HA -0.178 4.176 4.350 0.006 0.000 0.265 66 E C 0.690 177.294 176.600 0.007 0.000 1.073 66 E CA 0.286 56.657 56.400 -0.050 0.000 0.778 66 E CB -1.658 27.994 29.700 -0.080 0.000 1.362 66 E HN 0.628 nan 8.360 nan 0.000 0.413 67 G N -0.080 108.738 108.800 0.029 0.000 2.531 67 G HA2 0.573 4.537 3.960 0.006 0.000 0.313 67 G HA3 0.573 4.537 3.960 0.006 0.000 0.313 67 G C -1.121 173.863 174.900 0.140 0.000 1.238 67 G CA -0.719 44.427 45.100 0.077 0.000 0.994 67 G HN 0.086 nan 8.290 nan 0.000 0.493 68 F N 1.251 121.200 119.950 -0.000 0.000 2.375 68 F HA 0.534 5.065 4.527 0.006 0.000 0.361 68 F C -2.104 173.702 175.800 0.010 0.000 1.117 68 F CA -2.604 55.397 58.000 0.003 0.000 1.037 68 F CB 2.018 41.017 39.000 -0.001 0.000 1.192 68 F HN 0.097 nan 8.300 nan 0.000 0.452 69 P HA 0.065 nan 4.420 nan 0.000 0.271 69 P C -1.052 176.020 177.300 -0.381 0.000 1.216 69 P CA -0.145 62.752 63.100 -0.337 0.000 0.771 69 P CB 0.546 32.061 31.700 -0.310 0.000 0.864 70 N N 3.330 121.964 118.700 -0.110 0.000 2.485 70 N HA 0.135 4.878 4.740 0.006 0.000 0.243 70 N C -0.504 175.009 175.510 0.006 0.000 0.987 70 N CA -0.350 52.694 53.050 -0.009 0.000 0.940 70 N CB 0.343 38.871 38.487 0.068 0.000 1.122 70 N HN 0.193 nan 8.380 nan 0.000 0.509 71 L N 3.293 124.508 121.223 -0.013 0.000 2.910 71 L HA 0.188 4.532 4.340 0.006 0.000 0.252 71 L C 1.842 178.736 176.870 0.040 0.000 1.195 71 L CA 0.073 54.917 54.840 0.007 0.000 1.003 71 L CB 0.441 42.477 42.059 -0.038 0.000 1.328 71 L HN 0.560 nan 8.230 nan 0.000 0.540 72 Q N 0.357 120.200 119.800 0.071 0.000 2.269 72 Q HA 0.053 4.397 4.340 0.006 0.000 0.201 72 Q C 0.610 176.665 176.000 0.092 0.000 0.946 72 Q CA 0.906 56.755 55.803 0.075 0.000 0.877 72 Q CB 0.414 29.204 28.738 0.086 0.000 0.963 72 Q HN 0.424 nan 8.270 nan 0.000 0.472 73 T N -2.340 112.300 114.554 0.144 0.000 2.906 73 T HA 0.686 5.039 4.350 0.006 0.000 0.295 73 T C -0.579 174.275 174.700 0.256 0.000 1.061 73 T CA -0.406 61.823 62.100 0.215 0.000 1.000 73 T CB 1.659 70.700 68.868 0.289 0.000 1.103 73 T HN 0.205 nan 8.240 nan 0.000 0.486 74 V N -0.413 119.567 119.914 0.110 0.000 2.914 74 V HA 0.892 5.016 4.120 0.006 0.000 0.314 74 V C 0.211 175.940 176.094 -0.609 0.000 1.084 74 V CA -0.628 61.553 62.300 -0.199 0.000 0.963 74 V CB 1.569 33.304 31.823 -0.146 0.000 1.025 74 V HN 1.398 nan 8.190 nan 0.000 0.432 75 S N 3.010 118.014 115.700 -1.159 0.000 2.584 75 S HA 0.474 4.947 4.470 0.006 0.000 0.270 75 S C -2.463 171.888 174.600 -0.415 0.000 1.346 75 S CA -0.622 56.864 58.200 -1.192 0.000 1.018 75 S CB 0.131 62.736 63.200 -0.991 0.000 0.899 75 S HN 0.845 nan 8.310 nan 0.000 0.542 76 P HA 0.220 nan 4.420 nan 0.000 0.267 76 P C -0.759 176.493 177.300 -0.080 0.000 1.209 76 P CA -0.033 63.022 63.100 -0.075 0.000 0.763 76 P CB 0.194 31.893 31.700 -0.002 0.000 0.816 77 L N 4.335 125.520 121.223 -0.064 0.000 2.371 77 L HA 0.360 4.704 4.340 0.006 0.000 0.272 77 L C 1.053 177.916 176.870 -0.011 0.000 1.124 77 L CA -0.259 54.545 54.840 -0.060 0.000 0.816 77 L CB 0.462 42.480 42.059 -0.069 0.000 1.129 77 L HN 0.234 nan 8.230 nan 0.000 0.448 78 R N 3.790 124.297 120.500 0.012 0.000 2.288 78 R HA 0.531 4.875 4.340 0.006 0.000 0.326 78 R C -1.084 175.288 176.300 0.120 0.000 0.959 78 R CA -0.663 55.484 56.100 0.078 0.000 0.834 78 R CB 1.414 31.781 30.300 0.111 0.000 1.157 78 R HN 0.386 nan 8.270 nan 0.000 0.470 79 I N 2.552 123.208 120.570 0.144 0.000 2.382 79 I HA 0.289 4.463 4.170 0.006 0.000 0.286 79 I C 0.930 177.266 176.117 0.366 0.000 1.002 79 I CA -0.606 60.843 61.300 0.248 0.000 1.135 79 I CB 1.279 39.346 38.000 0.113 0.000 1.288 79 I HN 0.641 nan 8.210 nan 0.000 0.448 80 G N 4.513 113.650 108.800 0.562 0.000 2.507 80 G HA2 0.385 4.349 3.960 0.006 0.000 0.271 80 G HA3 0.385 4.349 3.960 0.006 0.000 0.271 80 G C 0.170 175.305 174.900 0.392 0.000 1.189 80 G CA -0.199 45.087 45.100 0.309 0.000 0.859 80 G HN 0.695 nan 8.290 nan 0.000 0.542 81 Q N -0.568 119.377 119.800 0.243 0.000 2.217 81 Q HA 0.139 4.483 4.340 0.006 0.000 0.217 81 Q C -0.109 175.748 176.000 -0.239 0.000 0.844 81 Q CA -0.053 55.837 55.803 0.146 0.000 0.957 81 Q CB 0.473 29.242 28.738 0.053 0.000 1.127 81 Q HN 0.762 nan 8.270 nan 0.000 0.503 82 N N -3.517 115.110 118.700 -0.122 0.000 3.106 82 N HA 0.142 4.886 4.740 0.006 0.000 0.253 82 N C 0.179 175.710 175.510 0.034 0.000 1.506 82 N CA -0.685 52.194 53.050 -0.286 0.000 0.876 82 N CB 0.521 38.865 38.487 -0.238 0.000 1.452 82 N HN -0.274 nan 8.380 nan 0.000 0.542 83 V N 0.182 120.078 119.914 -0.030 0.000 2.295 83 V HA -0.223 3.901 4.120 0.006 0.000 0.246 83 V C 2.461 178.509 176.094 -0.076 0.000 1.049 83 V CA 2.295 64.576 62.300 -0.031 0.000 1.024 83 V CB -0.806 30.879 31.823 -0.230 0.000 0.648 83 V HN 0.856 nan 8.190 nan 0.000 0.447 84 K N 0.053 120.382 120.400 -0.118 0.000 2.063 84 K HA -0.255 4.069 4.320 0.006 0.000 0.208 84 K C 2.094 178.642 176.600 -0.088 0.000 1.048 84 K CA 2.108 58.312 56.287 -0.139 0.000 0.928 84 K CB -0.187 32.234 32.500 -0.132 0.000 0.713 84 K HN 0.579 nan 8.250 nan 0.000 0.442 85 E N -0.014 120.159 120.200 -0.045 0.000 2.110 85 E HA -0.153 4.201 4.350 0.006 0.000 0.193 85 E C 2.001 178.595 176.600 -0.010 0.000 0.988 85 E CA 1.190 57.587 56.400 -0.005 0.000 0.804 85 E CB 0.078 29.797 29.700 0.033 0.000 0.745 85 E HN 0.126 nan 8.360 nan 0.000 0.458 86 V N 1.562 121.434 119.914 -0.071 0.000 2.295 86 V HA -0.269 3.855 4.120 0.006 0.000 0.246 86 V C 2.309 178.299 176.094 -0.174 0.000 1.049 86 V CA 1.535 63.640 62.300 -0.325 0.000 1.024 86 V CB -0.424 31.150 31.823 -0.415 0.000 0.648 86 V HN 0.264 nan 8.190 nan 0.000 0.447 87 L N -0.458 120.696 121.223 -0.115 0.000 2.046 87 L HA -0.205 4.138 4.340 0.006 0.000 0.208 87 L C 2.573 179.413 176.870 -0.049 0.000 1.077 87 L CA 1.769 56.552 54.840 -0.095 0.000 0.747 87 L CB -0.691 41.273 42.059 -0.159 0.000 0.896 87 L HN 0.379 nan 8.230 nan 0.000 0.432 88 E N 0.173 120.351 120.200 -0.036 0.000 2.077 88 E HA -0.228 4.126 4.350 0.006 0.000 0.193 88 E C 2.320 178.961 176.600 0.068 0.000 0.989 88 E CA 1.171 57.575 56.400 0.008 0.000 0.800 88 E CB -0.190 29.510 29.700 -0.000 0.000 0.746 88 E HN 0.506 nan 8.360 nan 0.000 0.452 89 A N 1.793 124.673 122.820 0.101 0.000 1.877 89 A HA -0.241 4.083 4.320 0.006 0.000 0.216 89 A C 1.729 179.452 177.584 0.232 0.000 1.186 89 A CA 1.913 54.060 52.037 0.183 0.000 0.620 89 A CB -0.473 18.701 19.000 0.290 0.000 0.822 89 A HN 0.100 nan 8.150 nan 0.000 0.443 90 D N -0.459 120.099 120.400 0.263 0.000 2.123 90 D HA -0.139 4.505 4.640 0.006 0.000 0.196 90 D C 1.823 178.234 176.300 0.185 0.000 0.992 90 D CA 1.298 55.493 54.000 0.324 0.000 0.833 90 D CB -0.481 40.436 40.800 0.195 0.000 0.954 90 D HN 0.323 nan 8.370 nan 0.000 0.455 91 L N 1.236 122.507 121.223 0.080 0.000 2.017 91 L HA -0.154 4.190 4.340 0.006 0.000 0.208 91 L C 1.891 178.850 176.870 0.147 0.000 1.073 91 L CA 1.799 56.662 54.840 0.038 0.000 0.745 91 L CB -0.353 41.729 42.059 0.039 0.000 0.894 91 L HN -0.112 nan 8.230 nan 0.000 0.432 92 K N -0.760 119.748 120.400 0.179 0.000 2.063 92 K HA -0.125 4.198 4.320 0.006 0.000 0.208 92 K C 2.003 178.701 176.600 0.164 0.000 1.048 92 K CA 1.260 57.664 56.287 0.194 0.000 0.928 92 K CB -0.747 31.830 32.500 0.129 0.000 0.713 92 K HN 0.560 nan 8.250 nan 0.000 0.442 93 G N 1.619 110.505 108.800 0.143 0.000 2.418 93 G HA2 -0.248 3.716 3.960 0.006 0.000 0.217 93 G HA3 -0.248 3.716 3.960 0.006 0.000 0.217 93 G C 1.317 176.274 174.900 0.096 0.000 1.158 93 G CA 0.568 45.734 45.100 0.110 0.000 0.771 93 G HN 0.191 nan 8.290 nan 0.000 0.545 94 E N 0.165 120.430 120.200 0.108 0.000 2.077 94 E HA -0.105 4.249 4.350 0.006 0.000 0.193 94 E C 2.193 178.759 176.600 -0.057 0.000 0.989 94 E CA 0.726 57.144 56.400 0.030 0.000 0.800 94 E CB -0.361 29.323 29.700 -0.027 0.000 0.746 94 E HN 0.551 nan 8.360 nan 0.000 0.452 95 Y N 1.879 122.195 120.300 0.026 0.000 2.224 95 Y HA -0.170 4.383 4.550 0.006 0.000 0.289 95 Y C 2.110 177.993 175.900 -0.029 0.000 1.146 95 Y CA 1.211 59.311 58.100 0.001 0.000 1.182 95 Y CB -0.268 38.196 38.460 0.005 0.000 0.983 95 Y HN 0.009 nan 8.280 nan 0.000 0.524 96 D N -0.536 119.937 120.400 0.121 0.000 2.097 96 D HA -0.175 4.469 4.640 0.006 0.000 0.195 96 D C 2.282 178.532 176.300 -0.085 0.000 0.989 96 D CA 1.520 55.539 54.000 0.032 0.000 0.827 96 D CB -0.514 40.304 40.800 0.031 0.000 0.966 96 D HN 0.321 nan 8.370 nan 0.000 0.456 97 A N 0.765 123.483 122.820 -0.169 0.000 1.930 97 A HA -0.163 4.161 4.320 0.006 0.000 0.217 97 A C 2.164 179.334 177.584 -0.689 0.000 1.175 97 A CA 1.370 53.091 52.037 -0.527 0.000 0.627 97 A CB -0.439 18.310 19.000 -0.417 0.000 0.815 97 A HN 0.109 nan 8.150 nan 0.000 0.443 98 R N -0.188 120.156 120.500 -0.260 0.000 2.083 98 R HA -0.157 4.187 4.340 0.006 0.000 0.237 98 R C 2.298 178.572 176.300 -0.044 0.000 1.137 98 R CA 1.639 57.684 56.100 -0.091 0.000 0.951 98 R CB -0.459 29.858 30.300 0.028 0.000 0.851 98 R HN 0.425 nan 8.270 nan 0.000 0.434 99 A N -0.031 122.776 122.820 -0.021 0.000 1.902 99 A HA -0.180 4.144 4.320 0.006 0.000 0.217 99 A C 2.214 179.788 177.584 -0.016 0.000 1.181 99 A CA 1.965 54.005 52.037 0.005 0.000 0.623 99 A CB -0.797 18.215 19.000 0.019 0.000 0.818 99 A HN 0.502 nan 8.150 nan 0.000 0.443 100 S N -1.618 114.038 115.700 -0.074 0.000 2.368 100 S HA -0.144 4.330 4.470 0.006 0.000 0.225 100 S C 1.954 176.625 174.600 0.119 0.000 1.030 100 S CA 1.592 59.786 58.200 -0.010 0.000 0.999 100 S CB -0.485 62.700 63.200 -0.025 0.000 0.844 100 S HN 0.596 nan 8.310 nan 0.000 0.459 101 Y N 1.817 122.141 120.300 0.039 0.000 2.337 101 Y HA 0.177 4.730 4.550 0.005 0.000 0.293 101 Y C 2.314 178.195 175.900 -0.032 0.000 1.123 101 Y CA 0.637 58.767 58.100 0.050 0.000 1.201 101 Y CB -1.061 37.525 38.460 0.210 0.000 1.011 101 Y HN 0.345 nan 8.280 nan 0.000 0.545 102 K N 1.035 121.521 120.400 0.144 0.000 2.032 102 K HA -0.263 4.061 4.320 0.006 0.000 0.209 102 K C 2.082 178.682 176.600 0.000 0.000 1.048 102 K CA 1.948 58.278 56.287 0.070 0.000 0.927 102 K CB -0.208 32.329 32.500 0.063 0.000 0.712 102 K HN 0.362 nan 8.250 nan 0.000 0.441 103 E N -0.025 120.161 120.200 -0.022 0.000 2.077 103 E HA -0.151 4.203 4.350 0.006 0.000 0.193 103 E C 1.790 178.300 176.600 -0.151 0.000 0.989 103 E CA 1.505 57.869 56.400 -0.061 0.000 0.800 103 E CB 0.047 29.720 29.700 -0.046 0.000 0.746 103 E HN 0.285 nan 8.360 nan 0.000 0.452 104 S N 0.333 115.855 115.700 -0.296 0.000 2.387 104 S HA -0.160 4.314 4.470 0.006 0.000 0.226 104 S C 1.789 176.047 174.600 -0.571 0.000 1.026 104 S CA 1.331 59.132 58.200 -0.665 0.000 0.972 104 S CB -0.218 62.066 63.200 -1.527 0.000 0.814 104 S HN 0.334 nan 8.310 nan 0.000 0.477 105 R N 2.137 122.443 120.500 -0.323 0.000 2.115 105 R HA 0.019 4.362 4.340 0.006 0.000 0.230 105 R C 1.546 177.835 176.300 -0.018 0.000 1.111 105 R CA 1.684 57.753 56.100 -0.050 0.000 0.976 105 R CB -0.777 29.579 30.300 0.093 0.000 0.870 105 R HN 0.369 nan 8.270 nan 0.000 0.445 106 E N 0.572 120.747 120.200 -0.042 0.000 2.072 106 E HA -0.049 4.305 4.350 0.006 0.000 0.190 106 E C 2.004 178.590 176.600 -0.024 0.000 0.982 106 E CA 1.417 57.810 56.400 -0.012 0.000 0.803 106 E CB -0.169 29.524 29.700 -0.011 0.000 0.755 106 E HN 0.343 nan 8.360 nan 0.000 0.453 107 I N 0.766 121.296 120.570 -0.066 0.000 2.179 107 I HA -0.326 3.848 4.170 0.006 0.000 0.242 107 I C 2.351 178.439 176.117 -0.049 0.000 1.088 107 I CA 0.745 62.008 61.300 -0.061 0.000 1.357 107 I CB -0.265 37.682 38.000 -0.087 0.000 1.051 107 I HN 0.257 nan 8.210 nan 0.000 0.409 108 C N 0.413 119.684 119.300 -0.048 0.000 2.413 108 C HA -0.204 4.260 4.460 0.006 0.000 0.276 108 C C 2.588 177.544 174.990 -0.056 0.000 1.248 108 C CA 1.255 60.261 59.018 -0.020 0.000 1.742 108 C CB -1.025 26.760 27.740 0.075 0.000 2.017 108 C HN 0.568 nan 8.230 nan 0.000 0.481 109 D N 1.115 121.525 120.400 0.016 0.000 2.097 109 D HA -0.097 4.547 4.640 0.006 0.000 0.195 109 D C 2.364 178.694 176.300 0.049 0.000 0.989 109 D CA 2.474 56.531 54.000 0.095 0.000 0.827 109 D CB -0.100 40.783 40.800 0.139 0.000 0.966 109 D HN 0.444 nan 8.370 nan 0.000 0.456 110 K N 0.303 120.715 120.400 0.020 0.000 2.097 110 K HA -0.006 4.318 4.320 0.006 0.000 0.206 110 K C 2.279 178.867 176.600 -0.020 0.000 1.049 110 K CA 1.478 57.773 56.287 0.014 0.000 0.933 110 K CB -1.105 31.399 32.500 0.006 0.000 0.717 110 K HN 0.372 nan 8.250 nan 0.000 0.442 111 L N -0.744 120.442 121.223 -0.062 0.000 2.592 111 L HA 0.248 4.592 4.340 0.006 0.000 0.227 111 L C 1.538 178.314 176.870 -0.157 0.000 1.127 111 L CA 0.430 55.222 54.840 -0.080 0.000 0.884 111 L CB 0.152 42.174 42.059 -0.061 0.000 1.065 111 L HN 0.602 nan 8.230 nan 0.000 0.457 112 G N 0.388 109.006 108.800 -0.303 0.000 2.137 112 G HA2 -0.280 3.684 3.960 0.006 0.000 0.237 112 G HA3 -0.280 3.684 3.960 0.006 0.000 0.237 112 G C 0.000 174.419 174.900 -0.801 0.000 1.002 112 G CA 0.221 44.944 45.100 -0.629 0.000 0.702 112 G HN 0.361 nan 8.290 nan 0.000 0.515 113 D N -0.124 119.935 120.400 -0.568 0.000 2.518 113 D HA 0.461 5.105 4.640 0.006 0.000 0.230 113 D C 1.215 177.349 176.300 -0.276 0.000 1.138 113 D CA -0.907 52.904 54.000 -0.316 0.000 0.964 113 D CB -0.133 40.607 40.800 -0.101 0.000 1.011 113 D HN 0.269 nan 8.370 nan 0.000 0.517 114 Y N 1.000 121.335 120.300 0.060 0.000 2.373 114 Y HA -0.090 4.462 4.550 0.003 0.000 0.293 114 Y C 2.301 178.230 175.900 0.047 0.000 1.129 114 Y CA 0.230 58.361 58.100 0.052 0.000 1.226 114 Y CB -0.304 38.179 38.460 0.038 0.000 1.000 114 Y HN 0.214 nan 8.280 nan 0.000 0.549 115 V N -1.325 118.675 119.914 0.142 0.000 2.379 115 V HA -0.216 3.908 4.120 0.006 0.000 0.245 115 V C 2.200 178.322 176.094 0.047 0.000 1.044 115 V CA 1.984 64.332 62.300 0.079 0.000 1.036 115 V CB -0.734 31.119 31.823 0.049 0.000 0.664 115 V HN 0.311 nan 8.190 nan 0.000 0.453 116 S N -0.400 115.338 115.700 0.062 0.000 2.383 116 S HA -0.214 4.260 4.470 0.006 0.000 0.227 116 S C 2.020 176.718 174.600 0.163 0.000 1.026 116 S CA 1.600 59.840 58.200 0.066 0.000 0.981 116 S CB -0.295 62.979 63.200 0.123 0.000 0.818 116 S HN 0.591 nan 8.310 nan 0.000 0.472 117 K N 1.093 121.603 120.400 0.185 0.000 2.032 117 K HA -0.231 4.093 4.320 0.006 0.000 0.209 117 K C 2.281 178.987 176.600 0.177 0.000 1.048 117 K CA 1.639 58.062 56.287 0.226 0.000 0.927 117 K CB -0.209 32.408 32.500 0.195 0.000 0.712 117 K HN 0.139 nan 8.250 nan 0.000 0.441 118 Q N 1.059 120.927 119.800 0.113 0.000 2.124 118 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 118 Q C 1.954 177.952 176.000 -0.002 0.000 0.977 118 Q CA 1.318 57.157 55.803 0.059 0.000 0.850 118 Q CB -0.391 28.372 28.738 0.040 0.000 0.901 118 Q HN 0.381 nan 8.270 nan 0.000 0.429 119 L N -0.580 120.602 121.223 -0.068 0.000 2.017 119 L HA -0.066 4.277 4.340 0.006 0.000 0.208 119 L C 1.820 178.516 176.870 -0.289 0.000 1.073 119 L CA 1.771 56.480 54.840 -0.218 0.000 0.745 119 L CB -0.881 40.977 42.059 -0.335 0.000 0.894 119 L HN 0.232 nan 8.230 nan 0.000 0.432 120 F N 0.300 120.178 119.950 -0.120 0.000 2.171 120 F HA -0.191 4.341 4.527 0.008 0.000 0.300 120 F C 2.322 178.079 175.800 -0.071 0.000 1.090 120 F CA 1.550 59.459 58.000 -0.152 0.000 1.293 120 F CB -0.794 38.159 39.000 -0.079 0.000 1.013 120 F HN 0.191 nan 8.300 nan 0.000 0.486 121 D N 0.310 120.797 120.400 0.145 0.000 2.117 121 D HA -0.154 4.490 4.640 0.006 0.000 0.197 121 D C 2.443 178.773 176.300 0.050 0.000 0.987 121 D CA 1.692 55.752 54.000 0.101 0.000 0.829 121 D CB -0.586 40.264 40.800 0.083 0.000 0.961 121 D HN 0.444 nan 8.370 nan 0.000 0.460 122 E N 1.027 121.222 120.200 -0.008 0.000 2.047 122 E HA -0.098 4.256 4.350 0.006 0.000 0.191 122 E C 2.368 178.933 176.600 -0.057 0.000 0.987 122 E CA 0.828 57.208 56.400 -0.033 0.000 0.799 122 E CB -0.964 28.695 29.700 -0.068 0.000 0.752 122 E HN 0.281 nan 8.360 nan 0.000 0.449 123 L N -0.763 120.366 121.223 -0.156 0.000 2.046 123 L HA -0.095 4.249 4.340 0.006 0.000 0.208 123 L C 2.842 179.765 176.870 0.089 0.000 1.077 123 L CA 1.214 55.915 54.840 -0.232 0.000 0.747 123 L CB -0.430 41.304 42.059 -0.540 0.000 0.896 123 L HN 0.349 nan 8.230 nan 0.000 0.432 124 L N 0.499 121.833 121.223 0.185 0.000 1.990 124 L HA -0.221 4.123 4.340 0.006 0.000 0.213 124 L C 2.700 179.663 176.870 0.155 0.000 1.072 124 L CA 2.164 57.149 54.840 0.242 0.000 0.755 124 L CB -0.760 41.429 42.059 0.216 0.000 0.889 124 L HN 0.179 nan 8.230 nan 0.000 0.432 125 A N -1.003 121.882 122.820 0.109 0.000 1.908 125 A HA -0.248 4.076 4.320 0.006 0.000 0.218 125 A C 2.009 179.656 177.584 0.105 0.000 1.181 125 A CA 1.986 54.077 52.037 0.091 0.000 0.627 125 A CB -0.902 18.137 19.000 0.066 0.000 0.818 125 A HN 0.552 nan 8.150 nan 0.000 0.445 126 D N -0.209 120.264 120.400 0.121 0.000 2.117 126 D HA -0.119 4.525 4.640 0.006 0.000 0.197 126 D C 1.964 178.387 176.300 0.206 0.000 0.987 126 D CA 1.352 55.455 54.000 0.170 0.000 0.829 126 D CB -0.235 40.724 40.800 0.265 0.000 0.961 126 D HN 0.446 nan 8.370 nan 0.000 0.460 127 E N 0.841 121.174 120.200 0.222 0.000 2.106 127 E HA -0.115 4.239 4.350 0.006 0.000 0.192 127 E C 1.990 178.665 176.600 0.126 0.000 0.984 127 E CA 0.498 57.025 56.400 0.211 0.000 0.806 127 E CB -0.270 29.546 29.700 0.193 0.000 0.750 127 E HN 0.519 nan 8.360 nan 0.000 0.458 128 E N 0.330 120.590 120.200 0.100 0.000 2.153 128 E HA -0.112 4.242 4.350 0.006 0.000 0.194 128 E C 2.115 178.759 176.600 0.074 0.000 0.988 128 E CA 0.900 57.334 56.400 0.057 0.000 0.811 128 E CB -0.207 29.533 29.700 0.067 0.000 0.746 128 E HN 0.301 nan 8.360 nan 0.000 0.466 129 G N 0.368 109.234 108.800 0.110 0.000 2.418 129 G HA2 -0.298 3.666 3.960 0.006 0.000 0.217 129 G HA3 -0.298 3.666 3.960 0.006 0.000 0.217 129 G C 1.342 176.358 174.900 0.193 0.000 1.158 129 G CA 0.890 46.066 45.100 0.127 0.000 0.771 129 G HN 0.352 nan 8.290 nan 0.000 0.545 130 H N 0.073 119.186 119.070 0.072 0.000 2.389 130 H HA 0.042 4.601 4.556 0.006 0.000 0.299 130 H C 2.674 178.055 175.328 0.087 0.000 1.081 130 H CA 0.817 56.920 56.048 0.092 0.000 1.345 130 H CB 0.085 29.895 29.762 0.081 0.000 1.393 130 H HN 0.335 nan 8.280 nan 0.000 0.520 131 I N 0.513 121.064 120.570 -0.031 0.000 2.163 131 I HA -0.283 3.890 4.170 0.006 0.000 0.243 131 I C 2.322 178.383 176.117 -0.093 0.000 1.085 131 I CA 1.664 62.849 61.300 -0.191 0.000 1.347 131 I CB -0.243 37.561 38.000 -0.327 0.000 1.044 131 I HN 0.285 nan 8.210 nan 0.000 0.408 132 D N 0.570 120.972 120.400 0.002 0.000 2.104 132 D HA -0.276 4.368 4.640 0.006 0.000 0.194 132 D C 2.035 178.364 176.300 0.047 0.000 0.994 132 D CA 1.370 55.390 54.000 0.033 0.000 0.830 132 D CB -0.155 40.685 40.800 0.067 0.000 0.959 132 D HN 0.274 nan 8.370 nan 0.000 0.452 133 F N 0.676 120.608 119.950 -0.029 0.000 2.095 133 F HA -0.138 4.393 4.527 0.006 0.000 0.298 133 F C 1.928 177.681 175.800 -0.079 0.000 1.104 133 F CA 1.394 59.382 58.000 -0.019 0.000 1.232 133 F CB -0.401 38.633 39.000 0.057 0.000 0.987 133 F HN 0.004 nan 8.300 nan 0.000 0.475 134 L N 0.092 121.171 121.223 -0.241 0.000 2.056 134 L HA -0.192 4.152 4.340 0.006 0.000 0.207 134 L C 2.441 179.141 176.870 -0.284 0.000 1.078 134 L CA 1.685 56.314 54.840 -0.350 0.000 0.749 134 L CB -0.814 41.078 42.059 -0.277 0.000 0.901 134 L HN 0.180 nan 8.230 nan 0.000 0.433 135 E N -0.547 119.545 120.200 -0.179 0.000 2.085 135 E HA -0.200 4.154 4.350 0.006 0.000 0.194 135 E C 2.113 178.624 176.600 -0.149 0.000 0.994 135 E CA 1.749 58.078 56.400 -0.117 0.000 0.801 135 E CB -0.135 29.540 29.700 -0.042 0.000 0.743 135 E HN 0.434 nan 8.360 nan 0.000 0.453 136 T N 1.181 115.629 114.554 -0.177 0.000 2.708 136 T HA -0.153 4.200 4.350 0.006 0.000 0.266 136 T C 1.804 176.367 174.700 -0.228 0.000 1.037 136 T CA 0.994 62.992 62.100 -0.169 0.000 1.146 136 T CB -0.102 68.683 68.868 -0.139 0.000 0.865 136 T HN 0.091 nan 8.240 nan 0.000 0.435 137 Q N 0.734 120.305 119.800 -0.381 0.000 2.096 137 Q HA 0.022 4.365 4.340 0.006 0.000 0.204 137 Q C 2.454 178.220 176.000 -0.391 0.000 0.982 137 Q CA 1.153 56.743 55.803 -0.355 0.000 0.850 137 Q CB -0.685 27.777 28.738 -0.460 0.000 0.901 137 Q HN 0.489 nan 8.270 nan 0.000 0.422 138 L N 0.658 121.684 121.223 -0.328 0.000 2.156 138 L HA -0.176 4.168 4.340 0.006 0.000 0.208 138 L C 1.869 178.609 176.870 -0.217 0.000 1.095 138 L CA 0.863 55.529 54.840 -0.291 0.000 0.770 138 L CB -0.278 41.660 42.059 -0.202 0.000 0.914 138 L HN 0.081 nan 8.230 nan 0.000 0.439 139 D N -0.089 120.213 120.400 -0.163 0.000 2.097 139 D HA -0.185 4.459 4.640 0.006 0.000 0.195 139 D C 2.020 178.261 176.300 -0.098 0.000 0.989 139 D CA 1.052 54.987 54.000 -0.108 0.000 0.827 139 D CB -0.114 40.639 40.800 -0.078 0.000 0.966 139 D HN 0.104 nan 8.370 nan 0.000 0.456 140 L N 0.594 121.757 121.223 -0.100 0.000 2.017 140 L HA -0.069 4.275 4.340 0.006 0.000 0.208 140 L C 2.206 179.052 176.870 -0.040 0.000 1.073 140 L CA 1.334 56.156 54.840 -0.031 0.000 0.745 140 L CB -0.658 41.430 42.059 0.048 0.000 0.894 140 L HN 0.062 nan 8.230 nan 0.000 0.432 141 L N -0.631 120.465 121.223 -0.212 0.000 2.013 141 L HA -0.246 4.098 4.340 0.006 0.000 0.212 141 L C 2.529 179.319 176.870 -0.133 0.000 1.073 141 L CA 1.783 56.457 54.840 -0.277 0.000 0.753 141 L CB -0.526 41.139 42.059 -0.656 0.000 0.890 141 L HN 0.392 nan 8.230 nan 0.000 0.432 142 A N -0.442 122.298 122.820 -0.133 0.000 1.908 142 A HA -0.213 4.110 4.320 0.006 0.000 0.218 142 A C 2.261 179.816 177.584 -0.048 0.000 1.181 142 A CA 1.826 53.813 52.037 -0.084 0.000 0.627 142 A CB -0.394 18.558 19.000 -0.081 0.000 0.818 142 A HN 0.369 nan 8.150 nan 0.000 0.445 143 K N -0.126 120.252 120.400 -0.037 0.000 2.076 143 K HA 0.031 4.355 4.320 0.006 0.000 0.204 143 K C 1.841 178.439 176.600 -0.002 0.000 1.051 143 K CA 1.512 57.789 56.287 -0.017 0.000 0.949 143 K CB -0.498 31.994 32.500 -0.013 0.000 0.726 143 K HN 0.817 nan 8.250 nan 0.000 0.443 144 I N -2.629 117.949 120.570 0.013 0.000 3.603 144 I HA 0.243 4.416 4.170 0.006 0.000 0.297 144 I C 0.477 176.612 176.117 0.030 0.000 1.269 144 I CA 0.173 61.490 61.300 0.029 0.000 1.361 144 I CB 0.030 38.060 38.000 0.050 0.000 1.063 144 I HN 0.064 nan 8.210 nan 0.000 0.448 145 G N 0.769 109.580 108.800 0.019 0.000 2.719 145 G HA2 -0.111 3.853 3.960 0.006 0.000 0.686 145 G HA3 -0.111 3.853 3.960 0.006 0.000 0.686 145 G C 0.453 175.374 174.900 0.034 0.000 1.201 145 G CA -0.504 44.603 45.100 0.011 0.000 0.768 145 G HN 0.439 nan 8.290 nan 0.000 0.629 146 G N -0.292 108.512 108.800 0.006 0.000 2.442 146 G HA2 -0.091 3.873 3.960 0.006 0.000 0.219 146 G HA3 -0.091 3.873 3.960 0.006 0.000 0.219 146 G C 1.329 176.267 174.900 0.063 0.000 1.141 146 G CA 1.740 46.850 45.100 0.016 0.000 0.763 146 G HN 0.854 nan 8.290 nan 0.000 0.554 147 E N 0.035 120.264 120.200 0.049 0.000 2.072 147 E HA -0.057 4.297 4.350 0.006 0.000 0.191 147 E C 2.752 179.398 176.600 0.076 0.000 0.985 147 E CA 0.427 56.865 56.400 0.064 0.000 0.801 147 E CB -0.105 29.621 29.700 0.044 0.000 0.750 147 E HN 0.334 nan 8.360 nan 0.000 0.452 148 R N -0.127 120.414 120.500 0.067 0.000 2.092 148 R HA -0.142 4.202 4.340 0.006 0.000 0.231 148 R C 2.266 178.604 176.300 0.063 0.000 1.119 148 R CA 1.135 57.269 56.100 0.058 0.000 0.970 148 R CB -0.312 30.016 30.300 0.047 0.000 0.864 148 R HN 0.244 nan 8.270 nan 0.000 0.440 149 Y N 0.835 121.124 120.300 -0.017 0.000 2.181 149 Y HA -0.156 4.398 4.550 0.007 0.000 0.288 149 Y C 2.271 178.156 175.900 -0.024 0.000 1.146 149 Y CA 1.689 59.768 58.100 -0.035 0.000 1.164 149 Y CB -0.590 37.827 38.460 -0.071 0.000 0.982 149 Y HN 0.051 nan 8.280 nan 0.000 0.515 150 G N -0.395 108.447 108.800 0.069 0.000 2.446 150 G HA2 -0.351 3.613 3.960 0.006 0.000 0.217 150 G HA3 -0.351 3.613 3.960 0.006 0.000 0.217 150 G C 1.551 176.569 174.900 0.196 0.000 1.168 150 G CA 0.931 46.080 45.100 0.081 0.000 0.771 150 G HN 0.516 nan 8.290 nan 0.000 0.551 151 Q N -0.486 119.382 119.800 0.113 0.000 2.084 151 Q HA -0.094 4.250 4.340 0.006 0.000 0.202 151 Q C 2.462 178.468 176.000 0.009 0.000 0.978 151 Q CA 1.315 57.160 55.803 0.070 0.000 0.844 151 Q CB -0.242 28.522 28.738 0.044 0.000 0.898 151 Q HN 0.400 nan 8.270 nan 0.000 0.426 152 L N 1.163 122.349 121.223 -0.063 0.000 2.131 152 L HA -0.121 4.223 4.340 0.006 0.000 0.210 152 L C 1.071 177.865 176.870 -0.126 0.000 1.092 152 L CA 1.707 56.478 54.840 -0.114 0.000 0.759 152 L CB -0.229 41.713 42.059 -0.194 0.000 0.903 152 L HN 0.221 nan 8.230 nan 0.000 0.435 153 N N -0.223 118.391 118.700 -0.142 0.000 2.251 153 N HA 0.275 5.019 4.740 0.006 0.000 0.217 153 N C -0.146 175.420 175.510 0.093 0.000 1.124 153 N CA 0.572 53.576 53.050 -0.077 0.000 0.843 153 N CB 0.515 38.870 38.487 -0.221 0.000 1.024 153 N HN 0.352 nan 8.380 nan 0.000 0.501 154 A N 0.208 123.081 122.820 0.088 0.000 2.337 154 A HA 0.829 5.153 4.320 0.006 0.000 0.331 154 A C -0.346 177.246 177.584 0.012 0.000 1.137 154 A CA -0.570 51.501 52.037 0.058 0.000 0.807 154 A CB 1.381 20.398 19.000 0.029 0.000 1.250 154 A HN 0.128 nan 8.150 nan 0.000 0.468 155 A N 1.889 124.706 122.820 -0.004 0.000 2.295 155 A HA 0.829 5.153 4.320 0.006 0.000 0.318 155 A C -2.350 175.226 177.584 -0.015 0.000 1.134 155 A CA -1.557 50.476 52.037 -0.008 0.000 0.827 155 A CB -0.270 18.726 19.000 -0.006 0.000 1.136 155 A HN 0.665 nan 8.150 nan 0.000 0.493 156 P HA 0.291 nan 4.420 nan 0.000 0.272 156 P C 0.770 178.062 177.300 -0.014 0.000 1.240 156 P CA 0.286 63.379 63.100 -0.012 0.000 0.791 156 P CB 0.639 32.334 31.700 -0.008 0.000 0.978 157 A N 1.538 124.349 122.820 -0.014 0.000 2.019 157 A HA -0.170 4.154 4.320 0.006 0.000 0.219 157 A C 1.409 178.987 177.584 -0.011 0.000 1.164 157 A CA 1.768 53.796 52.037 -0.015 0.000 0.644 157 A CB -1.082 17.910 19.000 -0.014 0.000 0.805 157 A HN 0.680 nan 8.150 nan 0.000 0.449 158 D N -0.299 120.096 120.400 -0.008 0.000 2.340 158 D HA 0.036 4.679 4.640 0.006 0.000 0.220 158 D C 0.473 176.770 176.300 -0.005 0.000 1.039 158 D CA 0.102 54.098 54.000 -0.006 0.000 0.866 158 D CB -0.214 40.584 40.800 -0.005 0.000 0.913 158 D HN 0.572 nan 8.370 nan 0.000 0.523 159 E N 0.000 120.196 120.200 -0.006 0.000 2.725 159 E HA 0.000 4.354 4.350 0.006 0.000 0.291 159 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 159 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440