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 2iy4_1_K DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.037 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.861 31.823 0.063 0.000 1.184 8 D N -2.444 117.988 120.400 0.054 0.000 2.825 8 D HA 0.476 5.140 4.640 0.040 0.000 0.327 8 D C 0.583 176.930 176.300 0.079 0.000 1.277 8 D CA 0.432 54.457 54.000 0.043 0.000 0.950 8 D CB 0.710 41.527 40.800 0.028 0.000 1.438 8 D HN 0.528 nan 8.370 nan 0.000 0.526 9 T N -0.227 114.360 114.554 0.055 0.000 2.746 9 T HA -0.117 4.257 4.350 0.040 0.000 0.267 9 T C 1.500 176.274 174.700 0.125 0.000 1.039 9 T CA 1.705 63.857 62.100 0.086 0.000 1.142 9 T CB -0.272 68.615 68.868 0.031 0.000 0.866 9 T HN 0.358 nan 8.240 nan 0.000 0.444 10 K N 1.000 121.439 120.400 0.066 0.000 2.020 10 K HA -0.163 4.181 4.320 0.040 0.000 0.212 10 K C 2.450 179.074 176.600 0.041 0.000 1.050 10 K CA 1.637 57.945 56.287 0.035 0.000 0.929 10 K CB -0.160 32.342 32.500 0.004 0.000 0.714 10 K HN 0.469 nan 8.250 nan 0.000 0.443 11 E N -0.124 120.120 120.200 0.073 0.000 2.106 11 E HA -0.165 4.209 4.350 0.040 0.000 0.192 11 E C 1.861 178.552 176.600 0.151 0.000 0.984 11 E CA 0.800 57.256 56.400 0.095 0.000 0.806 11 E CB -0.123 29.639 29.700 0.102 0.000 0.750 11 E HN 0.237 nan 8.360 nan 0.000 0.458 12 F N 1.299 121.279 119.950 0.051 0.000 2.075 12 F HA -0.220 4.326 4.527 0.031 0.000 0.297 12 F C 1.952 177.813 175.800 0.102 0.000 1.113 12 F CA 1.003 59.044 58.000 0.067 0.000 1.218 12 F CB -0.120 38.892 39.000 0.020 0.000 0.984 12 F HN -0.040 nan 8.300 nan 0.000 0.472 13 L N 0.983 122.267 121.223 0.102 0.000 2.046 13 L HA -0.239 4.125 4.340 0.040 0.000 0.208 13 L C 2.191 179.026 176.870 -0.058 0.000 1.077 13 L CA 1.634 56.474 54.840 0.000 0.000 0.747 13 L CB -1.630 40.478 42.059 0.082 0.000 0.896 13 L HN 0.222 nan 8.230 nan 0.000 0.432 14 N N -1.499 117.176 118.700 -0.041 0.000 2.142 14 N HA -0.218 4.546 4.740 0.040 0.000 0.186 14 N C 2.041 177.645 175.510 0.156 0.000 1.023 14 N CA 1.046 54.045 53.050 -0.085 0.000 0.852 14 N CB -0.215 38.045 38.487 -0.379 0.000 0.998 14 N HN 0.442 nan 8.380 nan 0.000 0.424 15 H N 0.233 119.345 119.070 0.070 0.000 2.390 15 H HA -0.093 4.487 4.556 0.040 0.000 0.298 15 H C 1.114 176.413 175.328 -0.048 0.000 1.106 15 H CA 1.447 57.533 56.048 0.064 0.000 1.297 15 H CB 0.436 30.165 29.762 -0.055 0.000 1.375 15 H HN 0.274 nan 8.280 nan 0.000 0.509 16 Q N 0.207 119.917 119.800 -0.150 0.000 2.172 16 Q HA -0.054 4.310 4.340 0.040 0.000 0.200 16 Q C 2.760 178.712 176.000 -0.079 0.000 0.964 16 Q CA 0.615 56.336 55.803 -0.138 0.000 0.855 16 Q CB -0.449 28.166 28.738 -0.204 0.000 0.918 16 Q HN 0.353 nan 8.270 nan 0.000 0.444 17 V N 1.459 121.351 119.914 -0.037 0.000 2.332 17 V HA -0.292 3.852 4.120 0.040 0.000 0.248 17 V C 2.374 178.363 176.094 -0.176 0.000 1.055 17 V CA 1.937 64.212 62.300 -0.042 0.000 1.038 17 V CB -1.130 30.745 31.823 0.086 0.000 0.651 17 V HN 0.334 nan 8.190 nan 0.000 0.450 18 A N 0.243 123.056 122.820 -0.012 0.000 1.855 18 A HA -0.223 4.121 4.320 0.040 0.000 0.215 18 A C 2.092 179.532 177.584 -0.239 0.000 1.191 18 A CA 2.008 54.004 52.037 -0.069 0.000 0.613 18 A CB -0.749 18.267 19.000 0.028 0.000 0.829 18 A HN 0.562 nan 8.150 nan 0.000 0.442 19 N N -0.033 118.519 118.700 -0.247 0.000 2.061 19 N HA -0.137 4.627 4.740 0.040 0.000 0.193 19 N C 1.415 176.846 175.510 -0.132 0.000 1.030 19 N CA 1.287 54.220 53.050 -0.195 0.000 0.856 19 N CB -0.483 37.905 38.487 -0.166 0.000 1.023 19 N HN 0.282 nan 8.380 nan 0.000 0.424 20 L N 1.519 122.667 121.223 -0.124 0.000 2.201 20 L HA 0.007 4.371 4.340 0.040 0.000 0.212 20 L C 1.786 178.548 176.870 -0.180 0.000 1.105 20 L CA 1.166 55.966 54.840 -0.067 0.000 0.775 20 L CB -1.059 40.974 42.059 -0.044 0.000 0.913 20 L HN 0.242 nan 8.230 nan 0.000 0.440 21 N N -0.766 117.713 118.700 -0.368 0.000 2.216 21 N HA -0.086 4.678 4.740 0.040 0.000 0.183 21 N C 1.841 177.220 175.510 -0.218 0.000 1.017 21 N CA 1.072 53.852 53.050 -0.450 0.000 0.861 21 N CB 0.310 38.120 38.487 -1.130 0.000 0.986 21 N HN 0.171 nan 8.380 nan 0.000 0.428 22 V N 1.150 120.972 119.914 -0.154 0.000 2.358 22 V HA -0.173 3.971 4.120 0.040 0.000 0.246 22 V C 2.058 178.152 176.094 -0.000 0.000 1.047 22 V CA 1.123 63.397 62.300 -0.042 0.000 1.035 22 V CB -0.647 31.157 31.823 -0.031 0.000 0.658 22 V HN 0.145 nan 8.190 nan 0.000 0.452 23 F N 2.381 122.203 119.950 -0.214 0.000 2.134 23 F HA -0.203 4.348 4.527 0.041 0.000 0.299 23 F C 2.674 178.315 175.800 -0.266 0.000 1.097 23 F CA 2.112 59.953 58.000 -0.265 0.000 1.264 23 F CB -0.979 37.812 39.000 -0.348 0.000 1.001 23 F HN 0.344 nan 8.300 nan 0.000 0.479 24 T N -2.236 112.102 114.554 -0.359 0.000 2.788 24 T HA -0.129 4.245 4.350 0.040 0.000 0.268 24 T C 2.124 176.676 174.700 -0.247 0.000 1.044 24 T CA 1.456 63.280 62.100 -0.460 0.000 1.139 24 T CB -1.249 67.290 68.868 -0.548 0.000 0.867 24 T HN 0.124 nan 8.240 nan 0.000 0.454 25 V N 1.670 121.506 119.914 -0.130 0.000 2.427 25 V HA -0.081 4.063 4.120 0.040 0.000 0.248 25 V C 2.803 178.831 176.094 -0.110 0.000 1.051 25 V CA 1.688 63.958 62.300 -0.051 0.000 1.048 25 V CB -0.676 31.175 31.823 0.047 0.000 0.666 25 V HN 0.508 nan 8.190 nan 0.000 0.456 26 K N 0.247 120.578 120.400 -0.115 0.000 2.032 26 K HA -0.186 4.158 4.320 0.040 0.000 0.209 26 K C 2.129 178.597 176.600 -0.219 0.000 1.048 26 K CA 1.866 58.093 56.287 -0.100 0.000 0.927 26 K CB -0.284 32.206 32.500 -0.016 0.000 0.712 26 K HN 0.400 nan 8.250 nan 0.000 0.441 27 I N 0.647 120.974 120.570 -0.405 0.000 2.194 27 I HA -0.330 3.864 4.170 0.040 0.000 0.246 27 I C 2.360 178.236 176.117 -0.401 0.000 1.093 27 I CA 1.263 62.285 61.300 -0.463 0.000 1.355 27 I CB -0.404 37.224 38.000 -0.620 0.000 1.046 27 I HN 0.312 nan 8.210 nan 0.000 0.413 28 H N 0.225 118.963 119.070 -0.554 0.000 2.387 28 H HA -0.190 4.390 4.556 0.040 0.000 0.299 28 H C 2.129 176.831 175.328 -1.044 0.000 1.090 28 H CA 1.475 56.885 56.048 -1.064 0.000 1.332 28 H CB -0.325 28.578 29.762 -1.430 0.000 1.386 28 H HN 0.438 nan 8.280 nan 0.000 0.516 29 Q N 0.382 119.964 119.800 -0.364 0.000 2.030 29 Q HA -0.129 4.235 4.340 0.040 0.000 0.204 29 Q C 2.346 178.361 176.000 0.025 0.000 0.986 29 Q CA 1.690 57.492 55.803 -0.001 0.000 0.843 29 Q CB -0.110 28.704 28.738 0.127 0.000 0.904 29 Q HN 0.400 nan 8.270 nan 0.000 0.420 30 I N 0.046 120.588 120.570 -0.046 0.000 2.151 30 I HA -0.334 3.860 4.170 0.040 0.000 0.243 30 I C 2.484 178.594 176.117 -0.013 0.000 1.080 30 I CA 1.733 63.020 61.300 -0.022 0.000 1.339 30 I CB -0.495 37.454 38.000 -0.084 0.000 1.039 30 I HN 0.397 nan 8.210 nan 0.000 0.409 31 H N -0.015 118.925 119.070 -0.216 0.000 2.390 31 H HA -0.237 4.343 4.556 0.040 0.000 0.298 31 H C 1.807 177.148 175.328 0.022 0.000 1.106 31 H CA 2.060 57.982 56.048 -0.211 0.000 1.297 31 H CB -0.034 29.471 29.762 -0.428 0.000 1.375 31 H HN 0.319 nan 8.280 nan 0.000 0.509 32 W N -0.824 120.383 121.300 -0.156 0.000 2.539 32 W HA 0.030 4.714 4.660 0.040 0.000 0.281 32 W C 1.242 177.490 176.519 -0.452 0.000 1.220 32 W CA 0.449 57.567 57.345 -0.378 0.000 1.332 32 W CB -0.917 28.217 29.460 -0.543 0.000 1.095 32 W HN 0.262 nan 8.180 nan 0.000 0.571 33 Y N 0.389 120.683 120.300 -0.010 0.000 2.457 33 Y HA 0.137 4.711 4.550 0.040 0.000 0.263 33 Y C 1.397 177.264 175.900 -0.055 0.000 1.164 33 Y CA -0.327 57.639 58.100 -0.223 0.000 1.274 33 Y CB -0.875 37.024 38.460 -0.934 0.000 1.097 33 Y HN -0.224 nan 8.280 nan 0.000 0.523 34 M N 0.442 120.140 119.600 0.165 0.000 2.252 34 M HA 0.350 4.854 4.480 0.040 0.000 0.333 34 M C -0.465 176.000 176.300 0.276 0.000 1.111 34 M CA 0.750 56.172 55.300 0.203 0.000 1.140 34 M CB 0.823 33.506 32.600 0.139 0.000 1.538 34 M HN 0.014 nan 8.290 nan 0.000 0.448 35 R N 1.371 121.994 120.500 0.205 0.000 2.836 35 R HA 0.916 5.280 4.340 0.040 0.000 0.269 35 R C -0.620 175.740 176.300 0.099 0.000 1.010 35 R CA -0.434 55.726 56.100 0.099 0.000 0.930 35 R CB 2.318 32.637 30.300 0.033 0.000 1.218 35 R HN 1.152 nan 8.270 nan 0.000 0.473 36 G N -0.237 108.561 108.800 -0.004 0.000 2.479 36 G HA2 -0.147 3.837 3.960 0.040 0.000 0.686 36 G HA3 -0.147 3.837 3.960 0.040 0.000 0.686 36 G C -0.024 174.876 174.900 0.001 0.000 1.295 36 G CA -0.821 44.259 45.100 -0.033 0.000 0.922 36 G HN 0.726 nan 8.290 nan 0.000 0.582 37 H N 0.154 119.291 119.070 0.112 0.000 2.518 37 H HA -0.071 4.509 4.556 0.040 0.000 0.292 37 H C 2.049 177.483 175.328 0.177 0.000 1.068 37 H CA 1.722 57.848 56.048 0.130 0.000 1.275 37 H CB 0.119 29.942 29.762 0.102 0.000 1.375 37 H HN 0.495 nan 8.280 nan 0.000 0.563 38 N N -0.009 118.866 118.700 0.291 0.000 2.235 38 N HA 0.011 4.775 4.740 0.040 0.000 0.209 38 N C 1.169 176.794 175.510 0.191 0.000 1.122 38 N CA -0.284 52.933 53.050 0.278 0.000 0.845 38 N CB 0.009 38.721 38.487 0.375 0.000 1.004 38 N HN 0.080 nan 8.380 nan 0.000 0.499 39 F N 1.217 121.160 119.950 -0.012 0.000 2.063 39 F HA -0.286 4.265 4.527 0.040 0.000 0.298 39 F C 1.361 177.078 175.800 -0.139 0.000 1.109 39 F CA 1.763 59.656 58.000 -0.178 0.000 1.212 39 F CB -0.187 38.536 39.000 -0.461 0.000 0.973 39 F HN -0.035 nan 8.300 nan 0.000 0.480 40 F N -0.226 119.783 119.950 0.097 0.000 2.113 40 F HA -0.138 4.413 4.527 0.040 0.000 0.297 40 F C 2.922 178.702 175.800 -0.033 0.000 1.103 40 F CA 1.831 59.837 58.000 0.009 0.000 1.248 40 F CB -1.535 37.549 39.000 0.140 0.000 0.999 40 F HN 0.019 nan 8.300 nan 0.000 0.475 41 T N -0.424 114.240 114.554 0.184 0.000 2.821 41 T HA -0.113 4.261 4.350 0.040 0.000 0.267 41 T C 1.934 176.643 174.700 0.015 0.000 1.046 41 T CA 1.138 63.299 62.100 0.101 0.000 1.139 41 T CB -0.257 68.677 68.868 0.111 0.000 0.871 41 T HN -0.023 nan 8.240 nan 0.000 0.454 42 L N 0.273 121.476 121.223 -0.034 0.000 2.209 42 L HA 0.208 4.572 4.340 0.040 0.000 0.207 42 L C 2.192 179.012 176.870 -0.084 0.000 1.094 42 L CA 1.480 56.273 54.840 -0.078 0.000 0.790 42 L CB -1.240 40.758 42.059 -0.100 0.000 0.932 42 L HN 0.435 nan 8.230 nan 0.000 0.447 43 H N -0.274 118.595 119.070 -0.334 0.000 2.319 43 H HA -0.160 4.420 4.556 0.040 0.000 0.299 43 H C 2.227 177.550 175.328 -0.008 0.000 1.092 43 H CA 2.088 57.937 56.048 -0.332 0.000 1.302 43 H CB 0.325 29.569 29.762 -0.865 0.000 1.373 43 H HN 0.239 nan 8.280 nan 0.000 0.497 44 E N 0.135 120.336 120.200 0.002 0.000 2.072 44 E HA -0.145 4.229 4.350 0.040 0.000 0.190 44 E C 2.149 178.721 176.600 -0.046 0.000 0.982 44 E CA 0.823 57.217 56.400 -0.009 0.000 0.803 44 E CB 0.016 29.750 29.700 0.058 0.000 0.755 44 E HN 0.254 nan 8.360 nan 0.000 0.453 45 K N 0.265 120.646 120.400 -0.031 0.000 2.103 45 K HA -0.109 4.235 4.320 0.040 0.000 0.207 45 K C 2.028 178.610 176.600 -0.031 0.000 1.048 45 K CA 1.107 57.382 56.287 -0.020 0.000 0.930 45 K CB -0.105 32.384 32.500 -0.017 0.000 0.716 45 K HN 0.040 nan 8.250 nan 0.000 0.444 46 M N 1.022 120.575 119.600 -0.078 0.000 2.159 46 M HA -0.143 4.361 4.480 0.040 0.000 0.263 46 M C 1.405 177.540 176.300 -0.275 0.000 1.063 46 M CA 1.518 56.718 55.300 -0.168 0.000 1.110 46 M CB -1.000 31.508 32.600 -0.152 0.000 1.374 46 M HN 0.148 nan 8.290 nan 0.000 0.411 47 D N 0.972 121.172 120.400 -0.334 0.000 2.116 47 D HA -0.175 4.489 4.640 0.040 0.000 0.193 47 D C 1.522 177.750 176.300 -0.120 0.000 0.998 47 D CA 1.340 55.160 54.000 -0.300 0.000 0.836 47 D CB -0.202 40.454 40.800 -0.240 0.000 0.951 47 D HN 0.323 nan 8.370 nan 0.000 0.449 48 D N -0.194 120.161 120.400 -0.076 0.000 2.117 48 D HA -0.117 4.547 4.640 0.040 0.000 0.197 48 D C 2.219 178.505 176.300 -0.024 0.000 0.987 48 D CA 0.400 54.383 54.000 -0.029 0.000 0.829 48 D CB -0.324 40.478 40.800 0.004 0.000 0.961 48 D HN 0.170 nan 8.370 nan 0.000 0.460 49 L N -0.215 120.990 121.223 -0.030 0.000 2.093 49 L HA -0.131 4.233 4.340 0.040 0.000 0.208 49 L C 2.273 179.129 176.870 -0.023 0.000 1.085 49 L CA 1.079 55.928 54.840 0.016 0.000 0.755 49 L CB -0.754 41.258 42.059 -0.078 0.000 0.904 49 L HN 0.069 nan 8.230 nan 0.000 0.435 50 Y N -0.181 119.955 120.300 -0.274 0.000 2.097 50 Y HA -0.335 4.239 4.550 0.041 0.000 0.282 50 Y C 2.737 178.496 175.900 -0.235 0.000 1.152 50 Y CA 2.079 59.959 58.100 -0.366 0.000 1.136 50 Y CB -0.108 38.040 38.460 -0.520 0.000 0.975 50 Y HN 0.131 nan 8.280 nan 0.000 0.498 51 S N -0.182 115.457 115.700 -0.101 0.000 2.356 51 S HA -0.271 4.223 4.470 0.040 0.000 0.223 51 S C 1.932 176.415 174.600 -0.195 0.000 1.032 51 S CA 1.567 59.692 58.200 -0.125 0.000 1.005 51 S CB -0.473 62.699 63.200 -0.046 0.000 0.867 51 S HN 0.635 nan 8.310 nan 0.000 0.449 52 E N 0.224 120.308 120.200 -0.194 0.000 2.051 52 E HA -0.144 4.230 4.350 0.040 0.000 0.192 52 E C 1.539 177.852 176.600 -0.478 0.000 0.991 52 E CA 1.138 57.352 56.400 -0.309 0.000 0.799 52 E CB -0.199 29.302 29.700 -0.332 0.000 0.748 52 E HN 0.555 nan 8.360 nan 0.000 0.449 53 F N 0.126 119.916 119.950 -0.267 0.000 2.367 53 F HA 0.136 4.687 4.527 0.039 0.000 0.298 53 F C 2.280 177.865 175.800 -0.358 0.000 1.094 53 F CA 0.810 58.636 58.000 -0.289 0.000 1.409 53 F CB -0.237 38.609 39.000 -0.258 0.000 1.064 53 F HN 0.153 nan 8.300 nan 0.000 0.528 54 G N -0.475 108.123 108.800 -0.337 0.000 2.402 54 G HA2 -0.188 3.796 3.960 0.040 0.000 0.216 54 G HA3 -0.188 3.796 3.960 0.040 0.000 0.216 54 G C 1.675 176.439 174.900 -0.227 0.000 1.162 54 G CA 0.499 45.383 45.100 -0.359 0.000 0.777 54 G HN 0.138 nan 8.290 nan 0.000 0.539 55 E N 0.590 120.662 120.200 -0.214 0.000 2.051 55 E HA -0.119 4.255 4.350 0.040 0.000 0.192 55 E C 2.672 179.163 176.600 -0.181 0.000 0.991 55 E CA 0.853 57.158 56.400 -0.157 0.000 0.799 55 E CB -0.341 29.279 29.700 -0.133 0.000 0.748 55 E HN 0.542 nan 8.360 nan 0.000 0.449 56 Q N -0.287 119.305 119.800 -0.348 0.000 2.077 56 Q HA -0.188 4.176 4.340 0.040 0.000 0.206 56 Q C 2.237 178.087 176.000 -0.251 0.000 0.989 56 Q CA 1.469 56.918 55.803 -0.591 0.000 0.853 56 Q CB -0.238 28.011 28.738 -0.816 0.000 0.907 56 Q HN 0.277 nan 8.270 nan 0.000 0.418 57 M N 0.811 120.314 119.600 -0.162 0.000 2.080 57 M HA -0.220 4.284 4.480 0.040 0.000 0.260 57 M C 1.369 177.641 176.300 -0.048 0.000 1.068 57 M CA 1.800 57.044 55.300 -0.094 0.000 1.109 57 M CB -0.441 32.079 32.600 -0.135 0.000 1.342 57 M HN 0.092 nan 8.290 nan 0.000 0.405 58 D N 0.052 120.422 120.400 -0.051 0.000 2.144 58 D HA -0.132 4.532 4.640 0.040 0.000 0.200 58 D C 1.798 178.114 176.300 0.027 0.000 0.978 58 D CA 1.247 55.241 54.000 -0.011 0.000 0.833 58 D CB 0.012 40.801 40.800 -0.018 0.000 0.961 58 D HN 0.519 nan 8.370 nan 0.000 0.470 59 E N -0.545 119.688 120.200 0.057 0.000 2.106 59 E HA -0.095 4.279 4.350 0.040 0.000 0.192 59 E C 2.260 178.950 176.600 0.151 0.000 0.984 59 E CA 0.510 56.991 56.400 0.135 0.000 0.806 59 E CB 0.231 30.101 29.700 0.283 0.000 0.750 59 E HN 0.127 nan 8.360 nan 0.000 0.458 60 V N 1.447 121.458 119.914 0.161 0.000 2.295 60 V HA -0.282 3.862 4.120 0.040 0.000 0.246 60 V C 2.343 178.474 176.094 0.062 0.000 1.049 60 V CA 1.924 64.302 62.300 0.131 0.000 1.024 60 V CB -0.697 31.189 31.823 0.106 0.000 0.648 60 V HN 0.318 nan 8.190 nan 0.000 0.447 61 A N -0.409 122.435 122.820 0.041 0.000 1.883 61 A HA -0.260 4.084 4.320 0.040 0.000 0.217 61 A C 2.164 179.763 177.584 0.025 0.000 1.186 61 A CA 2.002 54.056 52.037 0.028 0.000 0.624 61 A CB -0.510 18.510 19.000 0.034 0.000 0.822 61 A HN 0.639 nan 8.150 nan 0.000 0.444 62 E N -1.070 119.149 120.200 0.032 0.000 2.110 62 E HA -0.217 4.157 4.350 0.040 0.000 0.193 62 E C 2.281 178.894 176.600 0.022 0.000 0.988 62 E CA 1.253 57.668 56.400 0.026 0.000 0.804 62 E CB -0.137 29.581 29.700 0.029 0.000 0.745 62 E HN 0.487 nan 8.360 nan 0.000 0.458 63 R N 1.260 121.779 120.500 0.031 0.000 2.092 63 R HA -0.129 4.235 4.340 0.040 0.000 0.231 63 R C 2.171 178.479 176.300 0.013 0.000 1.119 63 R CA 0.821 56.933 56.100 0.020 0.000 0.970 63 R CB -0.611 29.703 30.300 0.023 0.000 0.864 63 R HN 0.168 nan 8.270 nan 0.000 0.440 64 L N -0.187 121.045 121.223 0.015 0.000 2.046 64 L HA -0.103 4.261 4.340 0.040 0.000 0.208 64 L C 1.672 178.537 176.870 -0.008 0.000 1.077 64 L CA 1.658 56.498 54.840 0.001 0.000 0.747 64 L CB -0.683 41.368 42.059 -0.014 0.000 0.896 64 L HN 0.224 nan 8.230 nan 0.000 0.432 65 L N 0.130 121.351 121.223 -0.004 0.000 1.989 65 L HA -0.145 4.220 4.340 0.040 0.000 0.211 65 L C 2.766 179.635 176.870 -0.003 0.000 1.071 65 L CA 2.097 56.935 54.840 -0.004 0.000 0.749 65 L CB -1.999 40.062 42.059 0.003 0.000 0.890 65 L HN 0.414 nan 8.230 nan 0.000 0.431 66 A N -0.129 122.691 122.820 0.001 0.000 2.024 66 A HA -0.183 4.161 4.320 0.040 0.000 0.220 66 A C 2.005 179.587 177.584 -0.004 0.000 1.164 66 A CA 1.849 53.886 52.037 -0.001 0.000 0.643 66 A CB -0.810 18.190 19.000 -0.000 0.000 0.806 66 A HN 0.612 nan 8.150 nan 0.000 0.451 67 I N -5.639 114.929 120.570 -0.004 0.000 3.883 67 I HA 0.513 4.707 4.170 0.040 0.000 0.326 67 I C 1.083 177.196 176.117 -0.006 0.000 1.283 67 I CA 0.667 61.964 61.300 -0.005 0.000 1.161 67 I CB 0.171 38.169 38.000 -0.003 0.000 1.012 67 I HN 0.320 nan 8.210 nan 0.000 0.421 68 G N 0.913 109.708 108.800 -0.008 0.000 2.168 68 G HA2 -0.144 3.840 3.960 0.040 0.000 0.197 68 G HA3 -0.144 3.840 3.960 0.040 0.000 0.197 68 G C 0.418 175.309 174.900 -0.016 0.000 0.997 68 G CA -0.340 44.754 45.100 -0.010 0.000 0.658 68 G HN 0.806 nan 8.290 nan 0.000 0.513 69 G N -0.563 108.224 108.800 -0.022 0.000 2.535 69 G HA2 0.627 4.611 3.960 0.040 0.000 0.303 69 G HA3 0.627 4.611 3.960 0.040 0.000 0.303 69 G C -0.198 174.673 174.900 -0.049 0.000 1.237 69 G CA 0.304 45.379 45.100 -0.040 0.000 0.986 69 G HN 0.927 nan 8.290 nan 0.000 0.494 70 S N 1.907 117.558 115.700 -0.083 0.000 2.746 70 S HA 0.416 4.910 4.470 0.040 0.000 0.273 70 S C -2.631 171.877 174.600 -0.154 0.000 1.172 70 S CA -0.650 57.500 58.200 -0.083 0.000 1.116 70 S CB 1.952 65.115 63.200 -0.061 0.000 1.057 70 S HN 0.573 nan 8.310 nan 0.000 0.483 71 P HA 0.156 nan 4.420 nan 0.000 0.268 71 P C -0.515 176.731 177.300 -0.090 0.000 1.205 71 P CA -0.335 62.688 63.100 -0.130 0.000 0.771 71 P CB 0.211 31.912 31.700 0.002 0.000 0.858 72 F N 1.137 121.153 119.950 0.109 0.000 2.607 72 F HA 0.062 4.601 4.527 0.020 0.000 0.374 72 F C 1.699 177.567 175.800 0.113 0.000 1.104 72 F CA 0.781 58.830 58.000 0.082 0.000 1.296 72 F CB -0.398 38.693 39.000 0.151 0.000 1.085 72 F HN 0.359 nan 8.300 nan 0.000 0.584 73 S N -0.963 114.775 115.700 0.064 0.000 3.093 73 S HA 0.295 4.789 4.470 0.040 0.000 0.251 73 S C -0.264 174.214 174.600 -0.203 0.000 0.905 73 S CA 0.037 58.247 58.200 0.017 0.000 1.124 73 S CB -0.349 62.891 63.200 0.067 0.000 1.124 73 S HN 0.790 nan 8.310 nan 0.000 0.574 74 T N -1.250 112.941 114.554 -0.604 0.000 2.900 74 T HA 0.664 5.038 4.350 0.040 0.000 0.303 74 T C 0.579 174.718 174.700 -0.935 0.000 1.142 74 T CA -0.823 60.963 62.100 -0.524 0.000 1.007 74 T CB 0.993 69.697 68.868 -0.274 0.000 1.156 74 T HN -0.076 nan 8.240 nan 0.000 0.490 75 L N 1.339 122.317 121.223 -0.409 0.000 2.079 75 L HA 0.092 4.456 4.340 0.040 0.000 0.210 75 L C 2.763 179.528 176.870 -0.175 0.000 1.081 75 L CA 1.772 56.523 54.840 -0.149 0.000 0.752 75 L CB -0.830 41.251 42.059 0.036 0.000 0.896 75 L HN 0.867 nan 8.230 nan 0.000 0.433 76 K N 0.028 120.314 120.400 -0.190 0.000 2.020 76 K HA -0.239 4.105 4.320 0.040 0.000 0.212 76 K C 2.029 178.501 176.600 -0.213 0.000 1.050 76 K CA 1.898 58.096 56.287 -0.149 0.000 0.929 76 K CB -0.069 32.361 32.500 -0.117 0.000 0.714 76 K HN 0.367 nan 8.250 nan 0.000 0.443 77 E N -0.570 119.429 120.200 -0.335 0.000 2.110 77 E HA -0.167 4.207 4.350 0.040 0.000 0.193 77 E C 1.926 178.263 176.600 -0.438 0.000 0.988 77 E CA 1.184 57.322 56.400 -0.437 0.000 0.804 77 E CB -0.114 29.348 29.700 -0.397 0.000 0.745 77 E HN 0.255 nan 8.360 nan 0.000 0.458 78 F N 0.795 120.620 119.950 -0.208 0.000 2.102 78 F HA -0.146 4.401 4.527 0.034 0.000 0.298 78 F C 2.172 177.862 175.800 -0.183 0.000 1.105 78 F CA 0.827 58.719 58.000 -0.179 0.000 1.239 78 F CB -0.964 37.994 39.000 -0.069 0.000 0.991 78 F HN -0.001 nan 8.300 nan 0.000 0.474 79 L N -0.218 121.036 121.223 0.051 0.000 2.042 79 L HA -0.240 4.124 4.340 0.040 0.000 0.210 79 L C 2.324 179.157 176.870 -0.062 0.000 1.076 79 L CA 1.568 56.405 54.840 -0.006 0.000 0.749 79 L CB -0.662 41.395 42.059 -0.002 0.000 0.893 79 L HN 0.206 nan 8.230 nan 0.000 0.432 80 E N -0.164 119.962 120.200 -0.124 0.000 2.204 80 E HA -0.185 4.189 4.350 0.040 0.000 0.194 80 E C 1.295 177.808 176.600 -0.145 0.000 0.989 80 E CA 1.287 57.604 56.400 -0.138 0.000 0.824 80 E CB 0.074 29.663 29.700 -0.184 0.000 0.756 80 E HN 0.555 nan 8.360 nan 0.000 0.477 81 N N -0.752 117.822 118.700 -0.211 0.000 2.210 81 N HA 0.141 4.905 4.740 0.040 0.000 0.203 81 N C -0.489 174.935 175.510 -0.144 0.000 1.175 81 N CA 0.077 53.026 53.050 -0.169 0.000 0.894 81 N CB 0.986 39.247 38.487 -0.377 0.000 1.041 81 N HN -0.031 nan 8.380 nan 0.000 0.506 82 A N 0.559 123.282 122.820 -0.162 0.000 2.440 82 A HA 0.324 4.668 4.320 0.040 0.000 0.251 82 A C 1.209 178.749 177.584 -0.074 0.000 1.089 82 A CA -0.172 51.731 52.037 -0.224 0.000 0.779 82 A CB 0.230 19.150 19.000 -0.134 0.000 1.022 82 A HN 0.308 nan 8.150 nan 0.000 0.492 83 S N 1.705 117.392 115.700 -0.021 0.000 2.501 83 S HA 0.048 4.542 4.470 0.040 0.000 0.220 83 S C 0.556 175.160 174.600 0.007 0.000 0.997 83 S CA 0.351 58.607 58.200 0.093 0.000 0.919 83 S CB -0.445 62.892 63.200 0.230 0.000 0.778 83 S HN 0.473 nan 8.310 nan 0.000 0.523 84 V N 3.008 122.891 119.914 -0.051 0.000 2.599 84 V HA 0.137 4.281 4.120 0.040 0.000 0.300 84 V C 0.293 176.359 176.094 -0.046 0.000 1.034 84 V CA 0.294 62.546 62.300 -0.080 0.000 1.115 84 V CB 0.372 32.120 31.823 -0.125 0.000 0.934 84 V HN 0.483 nan 8.190 nan 0.000 0.485 85 E N 3.999 124.177 120.200 -0.037 0.000 2.214 85 E HA 0.544 4.918 4.350 0.040 0.000 0.274 85 E C -0.501 176.097 176.600 -0.003 0.000 0.977 85 E CA -0.607 55.783 56.400 -0.016 0.000 0.827 85 E CB 1.715 31.407 29.700 -0.014 0.000 1.130 85 E HN 0.869 nan 8.360 nan 0.000 0.394 86 E N 0.412 120.618 120.200 0.010 0.000 2.336 86 E HA 0.807 5.181 4.350 0.040 0.000 0.267 86 E C -1.472 175.145 176.600 0.028 0.000 0.906 86 E CA -1.328 55.088 56.400 0.027 0.000 0.781 86 E CB 1.937 31.660 29.700 0.039 0.000 1.261 86 E HN 0.388 nan 8.360 nan 0.000 0.436 87 A N 1.932 124.776 122.820 0.041 0.000 2.488 87 A HA 0.588 4.932 4.320 0.040 0.000 0.298 87 A C -2.664 174.955 177.584 0.058 0.000 1.044 87 A CA -1.449 50.608 52.037 0.034 0.000 0.693 87 A CB 1.089 20.095 19.000 0.011 0.000 1.272 87 A HN 0.595 nan 8.150 nan 0.000 0.402 88 P HA 0.094 nan 4.420 nan 0.000 0.271 88 P C -1.033 176.295 177.300 0.047 0.000 1.218 88 P CA 0.181 63.324 63.100 0.072 0.000 0.780 88 P CB 0.353 32.083 31.700 0.049 0.000 0.901 89 Y N 2.104 122.341 120.300 -0.106 0.000 2.632 89 Y HA 0.097 4.670 4.550 0.039 0.000 0.336 89 Y C 1.511 177.269 175.900 -0.237 0.000 1.237 89 Y CA 0.270 58.212 58.100 -0.263 0.000 1.595 89 Y CB -0.181 37.899 38.460 -0.634 0.000 1.508 89 Y HN 0.379 nan 8.280 nan 0.000 0.480 90 T N -0.685 113.744 114.554 -0.208 0.000 3.037 90 T HA 0.277 4.651 4.350 0.040 0.000 0.251 90 T C 0.282 174.857 174.700 -0.208 0.000 1.079 90 T CA 0.084 62.098 62.100 -0.143 0.000 1.067 90 T CB 0.183 68.999 68.868 -0.087 0.000 0.948 90 T HN 0.300 nan 8.240 nan 0.000 0.496 91 K N 1.840 122.009 120.400 -0.386 0.000 2.469 91 K HA 0.526 4.870 4.320 0.040 0.000 0.254 91 K C -2.998 173.233 176.600 -0.615 0.000 0.939 91 K CA -2.497 53.577 56.287 -0.356 0.000 0.812 91 K CB 2.129 34.479 32.500 -0.250 0.000 1.301 91 K HN -0.044 nan 8.250 nan 0.000 0.433 92 P HA 0.073 nan 4.420 nan 0.000 0.268 92 P C -1.161 176.004 177.300 -0.226 0.000 1.208 92 P CA -0.188 62.778 63.100 -0.225 0.000 0.777 92 P CB 0.670 32.359 31.700 -0.019 0.000 0.875 93 K N 0.262 120.640 120.400 -0.037 0.000 2.464 93 K HA 0.433 4.777 4.320 0.040 0.000 0.253 93 K C -0.201 176.480 176.600 0.136 0.000 0.933 93 K CA -0.550 55.751 56.287 0.023 0.000 0.801 93 K CB 1.495 34.028 32.500 0.054 0.000 1.271 93 K HN 0.522 nan 8.250 nan 0.000 0.430 94 T N 0.108 114.719 114.554 0.096 0.000 2.816 94 T HA 0.133 4.507 4.350 0.040 0.000 0.282 94 T C 1.344 176.128 174.700 0.139 0.000 0.993 94 T CA -0.478 61.689 62.100 0.112 0.000 0.994 94 T CB 0.682 69.602 68.868 0.086 0.000 1.025 94 T HN 0.653 nan 8.240 nan 0.000 0.529 95 M N 0.794 120.486 119.600 0.153 0.000 2.082 95 M HA -0.138 4.366 4.480 0.040 0.000 0.258 95 M C 1.752 178.168 176.300 0.193 0.000 1.069 95 M CA 1.993 57.401 55.300 0.180 0.000 1.102 95 M CB -0.910 31.826 32.600 0.227 0.000 1.336 95 M HN 0.726 nan 8.290 nan 0.000 0.404 96 D N -0.777 119.739 120.400 0.193 0.000 2.144 96 D HA -0.189 4.475 4.640 0.040 0.000 0.199 96 D C 1.996 178.373 176.300 0.128 0.000 0.984 96 D CA 1.489 55.602 54.000 0.188 0.000 0.834 96 D CB -0.200 40.682 40.800 0.137 0.000 0.955 96 D HN 0.615 nan 8.370 nan 0.000 0.465 97 Q N 0.280 120.139 119.800 0.099 0.000 2.079 97 Q HA -0.079 4.285 4.340 0.040 0.000 0.200 97 Q C 2.595 178.635 176.000 0.065 0.000 0.974 97 Q CA 0.714 56.558 55.803 0.069 0.000 0.840 97 Q CB -0.020 28.750 28.738 0.054 0.000 0.898 97 Q HN 0.294 nan 8.270 nan 0.000 0.430 98 L N -0.193 121.082 121.223 0.087 0.000 2.017 98 L HA -0.205 4.159 4.340 0.040 0.000 0.208 98 L C 2.428 179.303 176.870 0.008 0.000 1.073 98 L CA 0.751 55.631 54.840 0.068 0.000 0.745 98 L CB -0.380 41.736 42.059 0.095 0.000 0.894 98 L HN 0.336 nan 8.230 nan 0.000 0.432 99 M N -0.688 118.928 119.600 0.027 0.000 2.213 99 M HA -0.194 4.310 4.480 0.040 0.000 0.263 99 M C 2.131 178.425 176.300 -0.010 0.000 1.062 99 M CA 1.467 56.759 55.300 -0.015 0.000 1.105 99 M CB -0.944 31.723 32.600 0.111 0.000 1.385 99 M HN 0.167 nan 8.290 nan 0.000 0.417 100 E N 0.498 120.719 120.200 0.035 0.000 2.072 100 E HA -0.184 4.190 4.350 0.040 0.000 0.191 100 E C 1.641 178.232 176.600 -0.015 0.000 0.985 100 E CA 1.289 57.704 56.400 0.025 0.000 0.801 100 E CB -0.052 29.672 29.700 0.040 0.000 0.750 100 E HN 0.354 nan 8.360 nan 0.000 0.452 101 D N -0.144 120.245 120.400 -0.019 0.000 2.097 101 D HA -0.158 4.506 4.640 0.040 0.000 0.195 101 D C 1.990 178.246 176.300 -0.073 0.000 0.989 101 D CA 0.755 54.736 54.000 -0.033 0.000 0.827 101 D CB -0.221 40.575 40.800 -0.006 0.000 0.966 101 D HN 0.214 nan 8.370 nan 0.000 0.456 102 L N -0.000 121.158 121.223 -0.107 0.000 1.989 102 L HA -0.183 4.181 4.340 0.040 0.000 0.211 102 L C 2.424 179.159 176.870 -0.226 0.000 1.071 102 L CA 1.228 55.959 54.840 -0.183 0.000 0.749 102 L CB -0.367 41.474 42.059 -0.364 0.000 0.890 102 L HN 0.016 nan 8.230 nan 0.000 0.431 103 V N 0.037 119.840 119.914 -0.185 0.000 2.343 103 V HA -0.222 3.922 4.120 0.040 0.000 0.247 103 V C 2.670 178.701 176.094 -0.105 0.000 1.051 103 V CA 1.848 64.079 62.300 -0.116 0.000 1.036 103 V CB -1.231 30.586 31.823 -0.010 0.000 0.654 103 V HN 0.660 nan 8.190 nan 0.000 0.451 104 G N -0.495 108.250 108.800 -0.091 0.000 2.442 104 G HA2 -0.241 3.743 3.960 0.040 0.000 0.219 104 G HA3 -0.241 3.743 3.960 0.040 0.000 0.219 104 G C 1.668 176.474 174.900 -0.157 0.000 1.141 104 G CA 1.592 46.638 45.100 -0.091 0.000 0.763 104 G HN 0.498 nan 8.290 nan 0.000 0.554 105 T N 1.351 115.769 114.554 -0.227 0.000 2.737 105 T HA 0.005 4.379 4.350 0.040 0.000 0.265 105 T C 2.428 176.795 174.700 -0.555 0.000 1.038 105 T CA 0.774 62.636 62.100 -0.395 0.000 1.144 105 T CB -0.224 68.363 68.868 -0.468 0.000 0.866 105 T HN 0.151 nan 8.240 nan 0.000 0.434 106 L N 0.728 121.646 121.223 -0.508 0.000 2.079 106 L HA -0.151 4.213 4.340 0.040 0.000 0.210 106 L C 2.742 179.464 176.870 -0.247 0.000 1.081 106 L CA 1.500 56.091 54.840 -0.415 0.000 0.752 106 L CB -0.542 41.395 42.059 -0.205 0.000 0.896 106 L HN 0.341 nan 8.230 nan 0.000 0.433 107 E N -0.105 119.996 120.200 -0.165 0.000 2.106 107 E HA -0.228 4.146 4.350 0.040 0.000 0.192 107 E C 2.229 178.770 176.600 -0.099 0.000 0.984 107 E CA 0.855 57.202 56.400 -0.088 0.000 0.806 107 E CB -0.073 29.599 29.700 -0.047 0.000 0.750 107 E HN 0.397 nan 8.360 nan 0.000 0.458 108 L N 0.877 122.015 121.223 -0.141 0.000 2.012 108 L HA -0.219 4.145 4.340 0.040 0.000 0.210 108 L C 2.181 178.977 176.870 -0.124 0.000 1.073 108 L CA 1.255 56.027 54.840 -0.114 0.000 0.748 108 L CB -0.100 41.877 42.059 -0.136 0.000 0.891 108 L HN 0.151 nan 8.230 nan 0.000 0.431 109 L N -0.516 120.547 121.223 -0.267 0.000 2.046 109 L HA -0.244 4.120 4.340 0.040 0.000 0.208 109 L C 2.852 179.523 176.870 -0.331 0.000 1.077 109 L CA 1.528 56.145 54.840 -0.372 0.000 0.747 109 L CB -0.673 40.999 42.059 -0.645 0.000 0.896 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 R N 0.407 120.781 120.500 -0.211 0.000 2.080 110 R HA -0.208 4.156 4.340 0.040 0.000 0.236 110 R C 1.849 178.189 176.300 0.065 0.000 1.137 110 R CA 2.287 58.356 56.100 -0.052 0.000 0.943 110 R CB -0.279 30.016 30.300 -0.008 0.000 0.846 110 R HN 0.345 nan 8.270 nan 0.000 0.431 111 D N 0.272 120.701 120.400 0.047 0.000 2.144 111 D HA -0.133 4.531 4.640 0.040 0.000 0.200 111 D C 1.855 178.242 176.300 0.145 0.000 0.978 111 D CA 1.199 55.247 54.000 0.080 0.000 0.833 111 D CB -0.201 40.627 40.800 0.047 0.000 0.961 111 D HN 0.464 nan 8.370 nan 0.000 0.470 112 E N -0.161 120.156 120.200 0.194 0.000 2.047 112 E HA -0.169 4.205 4.350 0.040 0.000 0.191 112 E C 2.075 179.030 176.600 0.592 0.000 0.987 112 E CA 0.660 57.273 56.400 0.356 0.000 0.799 112 E CB -0.188 29.718 29.700 0.342 0.000 0.752 112 E HN 0.319 nan 8.360 nan 0.000 0.449 113 Y N 1.325 121.817 120.300 0.319 0.000 2.207 113 Y HA -0.233 4.339 4.550 0.037 0.000 0.287 113 Y C 2.585 178.560 175.900 0.125 0.000 1.156 113 Y CA 1.353 59.657 58.100 0.340 0.000 1.182 113 Y CB -0.783 37.844 38.460 0.279 0.000 0.979 113 Y HN 0.091 nan 8.280 nan 0.000 0.521 114 Q N 0.605 120.557 119.800 0.252 0.000 2.061 114 Q HA -0.224 4.140 4.340 0.040 0.000 0.204 114 Q C 2.010 178.018 176.000 0.015 0.000 0.984 114 Q CA 2.100 57.966 55.803 0.105 0.000 0.846 114 Q CB -0.332 28.460 28.738 0.090 0.000 0.902 114 Q HN 0.563 nan 8.270 nan 0.000 0.421 115 Q N -0.974 118.844 119.800 0.029 0.000 2.096 115 Q HA -0.104 4.260 4.340 0.040 0.000 0.204 115 Q C 2.034 177.866 176.000 -0.279 0.000 0.982 115 Q CA 1.424 57.195 55.803 -0.052 0.000 0.850 115 Q CB -0.527 28.236 28.738 0.041 0.000 0.901 115 Q HN 0.591 nan 8.270 nan 0.000 0.422 116 G N 0.564 109.000 108.800 -0.607 0.000 2.408 116 G HA2 -0.200 3.784 3.960 0.040 0.000 0.217 116 G HA3 -0.200 3.784 3.960 0.040 0.000 0.217 116 G C 1.390 175.921 174.900 -0.615 0.000 1.150 116 G CA 0.501 44.784 45.100 -1.361 0.000 0.776 116 G HN 0.222 nan 8.290 nan 0.000 0.542 117 I N 0.411 120.795 120.570 -0.311 0.000 2.226 117 I HA -0.141 4.053 4.170 0.040 0.000 0.245 117 I C 2.758 178.788 176.117 -0.145 0.000 1.100 117 I CA 1.233 62.432 61.300 -0.167 0.000 1.374 117 I CB -0.147 37.816 38.000 -0.062 0.000 1.057 117 I HN 0.234 nan 8.210 nan 0.000 0.413 118 E N 0.350 120.469 120.200 -0.135 0.000 2.072 118 E HA -0.239 4.135 4.350 0.040 0.000 0.191 118 E C 2.076 178.606 176.600 -0.117 0.000 0.985 118 E CA 1.022 57.362 56.400 -0.100 0.000 0.801 118 E CB -0.138 29.518 29.700 -0.073 0.000 0.750 118 E HN 0.289 nan 8.360 nan 0.000 0.452 119 L N 0.922 122.041 121.223 -0.173 0.000 1.989 119 L HA -0.172 4.192 4.340 0.040 0.000 0.211 119 L C 2.180 178.968 176.870 -0.136 0.000 1.071 119 L CA 2.019 56.763 54.840 -0.161 0.000 0.749 119 L CB -0.782 41.138 42.059 -0.231 0.000 0.890 119 L HN 0.013 nan 8.230 nan 0.000 0.431 120 T N -1.009 113.444 114.554 -0.169 0.000 2.867 120 T HA -0.159 4.215 4.350 0.040 0.000 0.268 120 T C 1.481 176.128 174.700 -0.089 0.000 1.057 120 T CA 1.410 63.436 62.100 -0.123 0.000 1.136 120 T CB -0.338 68.445 68.868 -0.141 0.000 0.874 120 T HN 0.451 nan 8.240 nan 0.000 0.466 121 D N 0.930 121.276 120.400 -0.090 0.000 2.097 121 D HA -0.033 4.631 4.640 0.040 0.000 0.197 121 D C 2.203 178.471 176.300 -0.053 0.000 0.984 121 D CA 1.025 54.986 54.000 -0.065 0.000 0.826 121 D CB 0.021 40.784 40.800 -0.061 0.000 0.973 121 D HN 0.216 nan 8.370 nan 0.000 0.460 122 K N 0.032 120.398 120.400 -0.056 0.000 2.152 122 K HA -0.127 4.217 4.320 0.040 0.000 0.206 122 K C 1.883 178.459 176.600 -0.039 0.000 1.048 122 K CA 0.962 57.222 56.287 -0.044 0.000 0.933 122 K CB -0.024 32.449 32.500 -0.045 0.000 0.721 122 K HN 0.288 nan 8.250 nan 0.000 0.447 123 E N -0.693 119.480 120.200 -0.045 0.000 2.481 123 E HA -0.023 4.351 4.350 0.040 0.000 0.195 123 E C 0.689 177.270 176.600 -0.032 0.000 1.047 123 E CA 0.292 56.670 56.400 -0.036 0.000 0.867 123 E CB 0.323 30.001 29.700 -0.036 0.000 0.858 123 E HN 0.484 nan 8.360 nan 0.000 0.513 124 G N 2.495 111.274 108.800 -0.036 0.000 2.143 124 G HA2 -0.260 3.724 3.960 0.040 0.000 0.248 124 G HA3 -0.260 3.724 3.960 0.040 0.000 0.248 124 G C -0.054 174.826 174.900 -0.033 0.000 0.991 124 G CA 0.403 45.484 45.100 -0.032 0.000 0.689 124 G HN 0.290 nan 8.290 nan 0.000 0.522 125 D N 0.547 120.924 120.400 -0.040 0.000 2.483 125 D HA 0.254 4.918 4.640 0.040 0.000 0.220 125 D C 1.542 177.813 176.300 -0.048 0.000 1.173 125 D CA -0.497 53.479 54.000 -0.040 0.000 0.964 125 D CB -0.389 40.388 40.800 -0.038 0.000 1.046 125 D HN 0.278 nan 8.370 nan 0.000 0.517 126 N N 2.065 120.739 118.700 -0.044 0.000 2.188 126 N HA -0.110 4.654 4.740 0.040 0.000 0.184 126 N C 1.758 177.233 175.510 -0.057 0.000 1.018 126 N CA 0.646 53.666 53.050 -0.048 0.000 0.858 126 N CB 0.395 38.858 38.487 -0.040 0.000 0.989 126 N HN 0.260 nan 8.380 nan 0.000 0.426 127 V N 1.581 121.464 119.914 -0.052 0.000 2.261 127 V HA -0.210 3.934 4.120 0.040 0.000 0.246 127 V C 2.297 178.343 176.094 -0.080 0.000 1.047 127 V CA 1.882 64.146 62.300 -0.060 0.000 1.015 127 V CB -1.005 30.791 31.823 -0.045 0.000 0.642 127 V HN 0.339 nan 8.190 nan 0.000 0.446 128 T N -0.025 114.487 114.554 -0.070 0.000 2.833 128 T HA -0.202 4.172 4.350 0.040 0.000 0.269 128 T C 1.872 176.504 174.700 -0.113 0.000 1.054 128 T CA 1.514 63.566 62.100 -0.080 0.000 1.135 128 T CB -0.528 68.315 68.868 -0.042 0.000 0.869 128 T HN 0.549 nan 8.240 nan 0.000 0.466 129 N N 1.148 119.788 118.700 -0.101 0.000 2.043 129 N HA -0.190 4.574 4.740 0.040 0.000 0.193 129 N C 1.261 176.702 175.510 -0.115 0.000 1.037 129 N CA 1.645 54.632 53.050 -0.106 0.000 0.851 129 N CB -0.117 38.319 38.487 -0.084 0.000 1.027 129 N HN 0.227 nan 8.380 nan 0.000 0.422 130 D N 0.656 120.988 120.400 -0.114 0.000 2.183 130 D HA -0.111 4.553 4.640 0.040 0.000 0.203 130 D C 1.936 178.118 176.300 -0.198 0.000 0.969 130 D CA 0.380 54.307 54.000 -0.122 0.000 0.842 130 D CB -0.207 40.537 40.800 -0.094 0.000 0.957 130 D HN 0.405 nan 8.370 nan 0.000 0.484 131 M N -0.038 119.404 119.600 -0.265 0.000 2.065 131 M HA -0.207 4.297 4.480 0.040 0.000 0.259 131 M C 1.574 177.433 176.300 -0.735 0.000 1.069 131 M CA 1.286 56.282 55.300 -0.507 0.000 1.110 131 M CB 0.014 32.360 32.600 -0.425 0.000 1.328 131 M HN -0.029 nan 8.290 nan 0.000 0.405 132 L N 0.690 121.660 121.223 -0.421 0.000 2.083 132 L HA -0.146 4.218 4.340 0.040 0.000 0.209 132 L C 2.258 179.108 176.870 -0.033 0.000 1.083 132 L CA 1.689 56.394 54.840 -0.226 0.000 0.752 132 L CB -1.090 40.886 42.059 -0.139 0.000 0.899 132 L HN 0.401 nan 8.230 nan 0.000 0.433 133 I N -0.774 119.755 120.570 -0.068 0.000 2.163 133 I HA -0.342 3.852 4.170 0.040 0.000 0.243 133 I C 2.557 178.689 176.117 0.025 0.000 1.085 133 I CA 1.330 62.630 61.300 -0.000 0.000 1.347 133 I CB -0.461 37.521 38.000 -0.029 0.000 1.044 133 I HN 0.226 nan 8.210 nan 0.000 0.408 134 A N 0.725 123.509 122.820 -0.060 0.000 1.902 134 A HA -0.190 4.154 4.320 0.040 0.000 0.217 134 A C 2.074 179.768 177.584 0.184 0.000 1.181 134 A CA 1.460 53.498 52.037 0.001 0.000 0.623 134 A CB -0.826 18.124 19.000 -0.084 0.000 0.818 134 A HN 0.321 nan 8.150 nan 0.000 0.443 135 F N 0.180 120.208 119.950 0.130 0.000 2.134 135 F HA -0.092 4.457 4.527 0.037 0.000 0.299 135 F C 2.195 178.151 175.800 0.259 0.000 1.097 135 F CA 1.291 59.424 58.000 0.222 0.000 1.264 135 F CB -0.865 38.377 39.000 0.403 0.000 1.001 135 F HN 0.235 nan 8.300 nan 0.000 0.479 136 K N 0.220 120.895 120.400 0.459 0.000 2.097 136 K HA -0.097 4.247 4.320 0.040 0.000 0.205 136 K C 2.280 179.001 176.600 0.202 0.000 1.050 136 K CA 0.998 57.471 56.287 0.309 0.000 0.938 136 K CB -0.223 32.435 32.500 0.264 0.000 0.718 136 K HN 0.148 nan 8.250 nan 0.000 0.442 137 A N 0.487 123.406 122.820 0.165 0.000 1.892 137 A HA -0.230 4.114 4.320 0.040 0.000 0.218 137 A C 2.179 179.827 177.584 0.107 0.000 1.188 137 A CA 2.357 54.461 52.037 0.111 0.000 0.631 137 A CB -1.032 18.015 19.000 0.079 0.000 0.822 137 A HN 0.414 nan 8.150 nan 0.000 0.447 138 S N -0.693 115.080 115.700 0.120 0.000 2.356 138 S HA -0.114 4.380 4.470 0.040 0.000 0.223 138 S C 1.918 176.596 174.600 0.131 0.000 1.032 138 S CA 1.408 59.641 58.200 0.056 0.000 1.005 138 S CB -0.524 62.711 63.200 0.059 0.000 0.867 138 S HN 0.461 nan 8.310 nan 0.000 0.449 139 I N 1.635 122.359 120.570 0.257 0.000 2.179 139 I HA -0.190 4.004 4.170 0.040 0.000 0.242 139 I C 2.179 178.444 176.117 0.247 0.000 1.088 139 I CA 1.532 63.025 61.300 0.322 0.000 1.357 139 I CB -0.431 37.693 38.000 0.207 0.000 1.051 139 I HN 0.259 nan 8.210 nan 0.000 0.409 140 D N 0.781 121.290 120.400 0.183 0.000 2.133 140 D HA -0.233 4.431 4.640 0.040 0.000 0.195 140 D C 2.083 178.517 176.300 0.224 0.000 0.997 140 D CA 1.233 55.337 54.000 0.173 0.000 0.840 140 D CB -0.255 40.622 40.800 0.128 0.000 0.947 140 D HN 0.277 nan 8.370 nan 0.000 0.452 141 K N -0.149 120.365 120.400 0.189 0.000 2.026 141 K HA -0.166 4.178 4.320 0.040 0.000 0.208 141 K C 2.086 178.814 176.600 0.212 0.000 1.048 141 K CA 1.054 57.486 56.287 0.241 0.000 0.929 141 K CB -0.004 32.545 32.500 0.081 0.000 0.713 141 K HN 0.242 nan 8.250 nan 0.000 0.439 142 H N 0.561 119.778 119.070 0.245 0.000 2.387 142 H HA -0.096 4.484 4.556 0.040 0.000 0.299 142 H C 2.217 177.740 175.328 0.325 0.000 1.090 142 H CA 1.456 57.672 56.048 0.281 0.000 1.332 142 H CB -0.211 29.802 29.762 0.418 0.000 1.386 142 H HN 0.231 nan 8.280 nan 0.000 0.516 143 I N -0.228 120.576 120.570 0.391 0.000 2.179 143 I HA -0.289 3.905 4.170 0.040 0.000 0.242 143 I C 2.680 178.974 176.117 0.294 0.000 1.088 143 I CA 1.300 62.779 61.300 0.298 0.000 1.357 143 I CB -0.339 37.787 38.000 0.210 0.000 1.051 143 I HN 0.285 nan 8.210 nan 0.000 0.409 144 W N 2.019 123.403 121.300 0.140 0.000 2.333 144 W HA -0.263 4.420 4.660 0.039 0.000 0.316 144 W C 2.330 178.912 176.519 0.104 0.000 1.215 144 W CA 1.625 59.030 57.345 0.099 0.000 1.278 144 W CB -0.605 28.891 29.460 0.059 0.000 1.154 144 W HN -0.009 nan 8.180 nan 0.000 0.486 145 M N -0.708 118.566 119.600 -0.544 0.000 2.086 145 M HA -0.152 4.352 4.480 0.040 0.000 0.261 145 M C 2.173 178.250 176.300 -0.372 0.000 1.067 145 M CA 1.834 56.651 55.300 -0.805 0.000 1.116 145 M CB -0.996 31.131 32.600 -0.788 0.000 1.348 145 M HN -0.042 nan 8.290 nan 0.000 0.407 146 F N 0.668 120.577 119.950 -0.069 0.000 2.234 146 F HA -0.111 4.441 4.527 0.041 0.000 0.299 146 F C 2.397 178.262 175.800 0.107 0.000 1.087 146 F CA 1.275 59.282 58.000 0.012 0.000 1.340 146 F CB -0.408 38.586 39.000 -0.009 0.000 1.031 146 F HN 0.022 nan 8.300 nan 0.000 0.500 147 K N -0.022 120.528 120.400 0.249 0.000 2.097 147 K HA -0.075 4.269 4.320 0.040 0.000 0.205 147 K C 2.354 179.047 176.600 0.154 0.000 1.050 147 K CA 1.014 57.421 56.287 0.199 0.000 0.938 147 K CB -0.483 32.126 32.500 0.183 0.000 0.718 147 K HN 0.209 nan 8.250 nan 0.000 0.442 148 A N 1.475 124.346 122.820 0.084 0.000 1.892 148 A HA -0.223 4.121 4.320 0.040 0.000 0.218 148 A C 1.998 179.622 177.584 0.067 0.000 1.188 148 A CA 1.465 53.531 52.037 0.049 0.000 0.631 148 A CB -0.864 18.082 19.000 -0.089 0.000 0.822 148 A HN 0.393 nan 8.150 nan 0.000 0.447 149 F N 0.427 120.342 119.950 -0.057 0.000 2.120 149 F HA -0.159 4.393 4.527 0.040 0.000 0.300 149 F C 1.622 177.444 175.800 0.037 0.000 1.095 149 F CA 1.875 59.865 58.000 -0.016 0.000 1.249 149 F CB -0.135 38.861 39.000 -0.006 0.000 0.995 149 F HN 0.134 nan 8.300 nan 0.000 0.480 150 L N -0.104 121.221 121.223 0.169 0.000 2.599 150 L HA 0.208 4.572 4.340 0.040 0.000 0.230 150 L C 1.613 178.487 176.870 0.007 0.000 1.141 150 L CA 0.591 55.480 54.840 0.081 0.000 0.877 150 L CB -0.860 41.315 42.059 0.193 0.000 1.009 150 L HN 0.452 nan 8.230 nan 0.000 0.447 151 G N 0.424 109.222 108.800 -0.003 0.000 2.137 151 G HA2 -0.275 3.709 3.960 0.040 0.000 0.237 151 G HA3 -0.275 3.709 3.960 0.040 0.000 0.237 151 G C 0.059 174.984 174.900 0.042 0.000 1.002 151 G CA 0.071 45.173 45.100 0.004 0.000 0.702 151 G HN 0.340 nan 8.290 nan 0.000 0.515 152 K N -0.064 120.379 120.400 0.073 0.000 2.267 152 K HA 0.811 5.155 4.320 0.040 0.000 0.246 152 K C 0.640 177.309 176.600 0.115 0.000 0.954 152 K CA 0.031 56.370 56.287 0.085 0.000 0.824 152 K CB 1.775 34.329 32.500 0.091 0.000 1.167 152 K HN 0.608 nan 8.250 nan 0.000 0.431 153 A N 2.442 125.327 122.820 0.107 0.000 2.425 153 A HA 0.223 4.567 4.320 0.040 0.000 0.242 153 A C -1.718 175.955 177.584 0.148 0.000 1.077 153 A CA -0.901 51.212 52.037 0.128 0.000 0.781 153 A CB -0.234 18.819 19.000 0.088 0.000 1.020 153 A HN 0.565 nan 8.150 nan 0.000 0.494 154 P HA -0.131 nan 4.420 nan 0.000 0.216 154 P C 0.734 178.114 177.300 0.134 0.000 1.153 154 P CA 1.260 64.480 63.100 0.200 0.000 0.858 154 P CB 0.025 31.849 31.700 0.207 0.000 0.789 155 L N -2.315 118.966 121.223 0.097 0.000 2.629 155 L HA 0.177 4.541 4.340 0.040 0.000 0.230 155 L C 0.711 177.618 176.870 0.062 0.000 1.151 155 L CA -0.102 54.781 54.840 0.072 0.000 0.924 155 L CB -0.614 41.477 42.059 0.054 0.000 1.137 155 L HN 0.054 nan 8.230 nan 0.000 0.457 156 E N 0.000 120.244 120.200 0.073 0.000 2.725 156 E HA 0.000 4.374 4.350 0.040 0.000 0.291 156 E CA 0.000 56.438 56.400 0.063 0.000 0.976 156 E CB 0.000 29.732 29.700 0.053 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440