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 3ga2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVFDVHKFDX KKEQDFLQVQ FNLKNRINLS PTIHPDSINT TAGVDLAYWE DATA SEQUENCE QDGEPYGVCC IIVIDADTKE VIEKVHSXGR ISVPYVSGFL AFRELPLIIE DATA SEQUENCE AAKKLETEPD VFLFDGNGYL HYNHXGVATH AAFFLGKPTI GIAKTYLKIK DATA SEQUENCE GCDFVTPEIE VGAYTDIIID GEVYGRALRT RRDVKPIFLS CGNYIDLDSS DATA SEQUENCE YQITXSLINQ ESRLPIPVRL ADLETHVLRT FYQKNH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.561 176.600 -0.066 0.000 0.988 2 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 2 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 3 V N -1.746 118.127 119.914 -0.068 0.000 3.001 3 V HA 0.701 4.857 4.120 0.060 0.000 0.314 3 V C -0.516 175.535 176.094 -0.072 0.000 1.099 3 V CA -1.099 61.209 62.300 0.015 0.000 0.989 3 V CB 1.564 33.481 31.823 0.156 0.000 1.040 3 V HN 0.521 nan 8.190 nan 0.000 0.434 4 F N 1.310 121.314 119.950 0.089 0.000 2.427 4 F HA 0.346 4.910 4.527 0.061 0.000 0.352 4 F C 1.092 176.880 175.800 -0.021 0.000 1.100 4 F CA -0.062 57.951 58.000 0.022 0.000 1.191 4 F CB 0.682 39.676 39.000 -0.009 0.000 1.128 4 F HN 0.647 nan 8.300 nan 0.000 0.533 5 D N 4.208 124.673 120.400 0.108 0.000 2.688 5 D HA 0.063 4.739 4.640 0.060 0.000 0.228 5 D C 1.256 177.493 176.300 -0.104 0.000 1.116 5 D CA 0.193 54.218 54.000 0.042 0.000 1.023 5 D CB 0.313 41.143 40.800 0.050 0.000 1.100 5 D HN 0.319 nan 8.370 nan 0.000 0.487 6 V N 2.688 122.348 119.914 -0.424 0.000 2.231 6 V HA -0.153 4.003 4.120 0.060 0.000 0.248 6 V C 1.300 177.247 176.094 -0.245 0.000 1.054 6 V CA 1.608 63.620 62.300 -0.480 0.000 1.015 6 V CB -0.560 30.676 31.823 -0.979 0.000 0.638 6 V HN 0.665 nan 8.190 nan 0.000 0.444 7 H N -0.714 118.175 119.070 -0.300 0.000 2.981 7 H HA 0.467 5.059 4.556 0.059 0.000 0.327 7 H C -0.914 174.290 175.328 -0.206 0.000 1.342 7 H CA -1.179 54.757 56.048 -0.186 0.000 1.123 7 H CB 1.474 31.125 29.762 -0.185 0.000 1.851 7 H HN 0.304 nan 8.280 nan 0.000 0.531 8 K N 0.504 120.877 120.400 -0.046 0.000 2.109 8 K HA 0.347 4.703 4.320 0.060 0.000 0.243 8 K C -1.084 175.380 176.600 -0.227 0.000 1.006 8 K CA -0.652 55.572 56.287 -0.104 0.000 0.917 8 K CB 0.972 33.483 32.500 0.017 0.000 1.081 8 K HN 0.312 nan 8.250 nan 0.000 0.468 9 F N 1.033 121.089 119.950 0.177 0.000 2.701 9 F HA 0.272 4.834 4.527 0.059 0.000 0.315 9 F C -0.337 175.508 175.800 0.075 0.000 1.277 9 F CA -0.640 57.467 58.000 0.178 0.000 1.180 9 F CB 0.377 39.469 39.000 0.154 0.000 1.273 9 F HN 0.387 nan 8.300 nan 0.000 0.532 13 K N 2.787 123.243 120.400 0.094 0.000 2.120 13 K HA 0.166 4.522 4.320 0.060 0.000 0.245 13 K C 0.713 177.391 176.600 0.129 0.000 1.024 13 K CA 0.252 56.590 56.287 0.086 0.000 0.906 13 K CB 0.667 33.181 32.500 0.024 0.000 1.051 13 K HN 0.412 nan 8.250 nan 0.000 0.491 14 E N 0.336 120.584 120.200 0.080 0.000 2.209 14 E HA -0.336 4.050 4.350 0.060 0.000 0.196 14 E C 1.872 178.492 176.600 0.034 0.000 0.993 14 E CA 1.268 57.701 56.400 0.055 0.000 0.819 14 E CB -0.058 29.720 29.700 0.130 0.000 0.745 14 E HN 0.680 nan 8.360 nan 0.000 0.477 15 Q N 1.575 121.391 119.800 0.026 0.000 2.096 15 Q HA -0.206 4.170 4.340 0.060 0.000 0.204 15 Q C 1.518 177.485 176.000 -0.055 0.000 0.982 15 Q CA 2.360 58.170 55.803 0.013 0.000 0.850 15 Q CB -0.144 28.596 28.738 0.003 0.000 0.901 15 Q HN 0.419 nan 8.270 nan 0.000 0.422 16 D N -0.673 119.636 120.400 -0.151 0.000 2.097 16 D HA -0.166 4.509 4.640 0.060 0.000 0.195 16 D C 1.732 177.762 176.300 -0.449 0.000 0.989 16 D CA 1.316 55.129 54.000 -0.312 0.000 0.827 16 D CB -0.401 40.121 40.800 -0.462 0.000 0.966 16 D HN 0.328 nan 8.370 nan 0.000 0.456 17 F N 0.961 120.555 119.950 -0.594 0.000 2.134 17 F HA -0.135 4.428 4.527 0.059 0.000 0.299 17 F C 2.462 178.010 175.800 -0.420 0.000 1.097 17 F CA 0.437 57.863 58.000 -0.957 0.000 1.264 17 F CB -0.409 37.315 39.000 -2.126 0.000 1.001 17 F HN -0.061 nan 8.300 nan 0.000 0.479 18 L N -0.096 121.102 121.223 -0.043 0.000 2.083 18 L HA -0.215 4.161 4.340 0.060 0.000 0.209 18 L C 2.428 179.389 176.870 0.151 0.000 1.083 18 L CA 1.642 56.540 54.840 0.098 0.000 0.752 18 L CB -1.404 40.805 42.059 0.250 0.000 0.899 18 L HN 0.224 nan 8.230 nan 0.000 0.433 19 Q N -0.460 119.405 119.800 0.108 0.000 2.079 19 Q HA -0.126 4.250 4.340 0.060 0.000 0.200 19 Q C 2.215 178.234 176.000 0.033 0.000 0.974 19 Q CA 1.465 57.334 55.803 0.110 0.000 0.840 19 Q CB -0.121 28.620 28.738 0.005 0.000 0.898 19 Q HN 0.289 nan 8.270 nan 0.000 0.430 20 V N 0.572 120.454 119.914 -0.053 0.000 2.307 20 V HA -0.291 3.865 4.120 0.060 0.000 0.245 20 V C 2.259 178.284 176.094 -0.116 0.000 1.045 20 V CA 2.152 64.374 62.300 -0.129 0.000 1.024 20 V CB -0.658 31.088 31.823 -0.129 0.000 0.651 20 V HN 0.448 nan 8.190 nan 0.000 0.449 21 Q N -0.862 118.927 119.800 -0.019 0.000 2.061 21 Q HA -0.202 4.174 4.340 0.060 0.000 0.204 21 Q C 2.220 178.134 176.000 -0.143 0.000 0.984 21 Q CA 1.887 57.610 55.803 -0.132 0.000 0.846 21 Q CB -0.297 28.379 28.738 -0.104 0.000 0.902 21 Q HN 0.570 nan 8.270 nan 0.000 0.421 22 F N 1.187 121.138 119.950 0.001 0.000 2.216 22 F HA -0.169 4.393 4.527 0.058 0.000 0.300 22 F C 1.819 177.589 175.800 -0.052 0.000 1.085 22 F CA 1.069 59.065 58.000 -0.007 0.000 1.326 22 F CB -0.481 38.522 39.000 0.005 0.000 1.027 22 F HN 0.154 nan 8.300 nan 0.000 0.497 23 N N 0.134 118.878 118.700 0.074 0.000 2.080 23 N HA -0.123 4.653 4.740 0.060 0.000 0.189 23 N C 1.874 177.308 175.510 -0.128 0.000 1.036 23 N CA 1.025 54.056 53.050 -0.033 0.000 0.846 23 N CB -0.309 38.124 38.487 -0.090 0.000 1.015 23 N HN 0.175 nan 8.380 nan 0.000 0.423 24 L N 1.312 122.368 121.223 -0.279 0.000 2.131 24 L HA -0.140 4.236 4.340 0.060 0.000 0.210 24 L C 2.440 179.183 176.870 -0.211 0.000 1.092 24 L CA 0.993 55.500 54.840 -0.555 0.000 0.759 24 L CB -0.357 41.131 42.059 -0.952 0.000 0.903 24 L HN 0.198 nan 8.230 nan 0.000 0.435 25 K N 0.453 120.821 120.400 -0.054 0.000 2.152 25 K HA -0.175 4.181 4.320 0.060 0.000 0.206 25 K C 1.557 178.235 176.600 0.130 0.000 1.048 25 K CA 1.324 57.668 56.287 0.095 0.000 0.933 25 K CB 0.039 32.610 32.500 0.118 0.000 0.721 25 K HN 0.333 nan 8.250 nan 0.000 0.447 26 N N 0.636 119.389 118.700 0.090 0.000 2.461 26 N HA -0.035 4.741 4.740 0.060 0.000 0.188 26 N C 0.435 175.996 175.510 0.085 0.000 1.134 26 N CA 0.582 53.684 53.050 0.086 0.000 0.878 26 N CB 0.289 38.813 38.487 0.062 0.000 0.972 26 N HN 0.229 nan 8.380 nan 0.000 0.456 27 R N -0.004 120.565 120.500 0.116 0.000 2.509 27 R HA 0.343 4.719 4.340 0.060 0.000 0.300 27 R C 0.083 176.543 176.300 0.266 0.000 0.985 27 R CA -0.187 56.028 56.100 0.191 0.000 1.092 27 R CB 0.705 31.124 30.300 0.199 0.000 1.237 27 R HN 0.069 nan 8.270 nan 0.000 0.546 28 I N 1.687 122.368 120.570 0.185 0.000 2.496 28 I HA 0.011 4.217 4.170 0.060 0.000 0.285 28 I C -0.035 176.052 176.117 -0.049 0.000 1.080 28 I CA -0.104 61.215 61.300 0.031 0.000 1.404 28 I CB 0.602 38.644 38.000 0.069 0.000 1.403 28 I HN 0.005 nan 8.210 nan 0.000 0.539 29 N N 6.737 125.348 118.700 -0.148 0.000 2.540 29 N HA 0.294 5.070 4.740 0.060 0.000 0.275 29 N C -0.764 174.670 175.510 -0.128 0.000 1.053 29 N CA -0.451 52.553 53.050 -0.076 0.000 0.876 29 N CB 1.073 39.593 38.487 0.056 0.000 1.284 29 N HN 0.345 nan 8.380 nan 0.000 0.518 30 L N 2.611 123.732 121.223 -0.170 0.000 2.848 30 L HA 0.266 4.642 4.340 0.060 0.000 0.240 30 L C 1.720 178.520 176.870 -0.117 0.000 1.232 30 L CA 0.289 55.014 54.840 -0.192 0.000 1.031 30 L CB -0.736 41.122 42.059 -0.335 0.000 1.338 30 L HN 0.730 nan 8.230 nan 0.000 0.509 31 S N -1.627 114.035 115.700 -0.063 0.000 2.439 31 S HA 0.180 4.686 4.470 0.060 0.000 0.224 31 S C -1.388 173.198 174.600 -0.022 0.000 1.029 31 S CA -0.251 57.925 58.200 -0.039 0.000 0.946 31 S CB -1.148 62.040 63.200 -0.020 0.000 0.797 31 S HN 0.206 nan 8.310 nan 0.000 0.504 32 P HA 0.196 nan 4.420 nan 0.000 0.262 32 P C -0.732 176.561 177.300 -0.011 0.000 1.182 32 P CA 0.739 63.843 63.100 0.007 0.000 0.761 32 P CB 0.516 32.237 31.700 0.036 0.000 0.795 33 T N 4.859 119.408 114.554 -0.010 0.000 2.771 33 T HA 0.519 4.905 4.350 0.060 0.000 0.281 33 T C -0.248 174.437 174.700 -0.025 0.000 0.982 33 T CA -0.265 61.809 62.100 -0.043 0.000 0.978 33 T CB 0.388 69.230 68.868 -0.043 0.000 0.930 33 T HN 0.273 nan 8.240 nan 0.000 0.447 34 I N 4.138 124.669 120.570 -0.066 0.000 2.497 34 I HA 0.342 4.548 4.170 0.060 0.000 0.284 34 I C -0.961 175.124 176.117 -0.053 0.000 1.060 34 I CA -0.685 60.612 61.300 -0.005 0.000 1.071 34 I CB 1.061 39.074 38.000 0.021 0.000 1.216 34 I HN 0.687 nan 8.210 nan 0.000 0.442 35 H N 8.509 127.584 119.070 0.008 0.000 2.732 35 H HA 0.263 4.857 4.556 0.063 0.000 0.351 35 H C -1.718 173.609 175.328 -0.001 0.000 1.090 35 H CA -0.844 55.207 56.048 0.006 0.000 1.431 35 H CB 0.515 30.280 29.762 0.005 0.000 1.447 35 H HN 0.373 nan 8.280 nan 0.000 0.582 36 P HA -0.168 nan 4.420 nan 0.000 0.215 36 P C 0.438 177.764 177.300 0.043 0.000 1.153 36 P CA 1.545 64.669 63.100 0.041 0.000 0.853 36 P CB 0.206 31.916 31.700 0.016 0.000 0.788 37 D N -1.525 118.912 120.400 0.061 0.000 2.336 37 D HA -0.049 4.626 4.640 0.060 0.000 0.229 37 D C 1.291 177.605 176.300 0.024 0.000 1.061 37 D CA 0.479 54.497 54.000 0.029 0.000 0.875 37 D CB -0.938 39.872 40.800 0.017 0.000 0.904 37 D HN 0.193 nan 8.370 nan 0.000 0.525 38 S N 0.054 115.783 115.700 0.048 0.000 2.535 38 S HA 0.095 4.601 4.470 0.060 0.000 0.214 38 S C 0.885 175.499 174.600 0.024 0.000 0.980 38 S CA -0.764 57.456 58.200 0.033 0.000 0.907 38 S CB -0.693 62.544 63.200 0.060 0.000 0.790 38 S HN 0.463 nan 8.310 nan 0.000 0.510 39 I N -0.880 119.701 120.570 0.019 0.000 2.577 39 I HA 0.538 4.744 4.170 0.060 0.000 0.305 39 I C 0.515 176.627 176.117 -0.009 0.000 0.986 39 I CA -1.096 60.207 61.300 0.006 0.000 1.189 39 I CB 0.976 38.978 38.000 0.002 0.000 1.355 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 N N 1.874 120.565 118.700 -0.016 0.000 2.387 40 N HA 0.032 4.807 4.740 0.060 0.000 0.176 40 N C 0.421 175.908 175.510 -0.040 0.000 1.022 40 N CA 1.072 54.108 53.050 -0.024 0.000 0.883 40 N CB 0.366 38.841 38.487 -0.020 0.000 1.019 40 N HN 0.900 nan 8.380 nan 0.000 0.435 41 T N -1.676 112.846 114.554 -0.054 0.000 2.883 41 T HA 0.571 4.957 4.350 0.060 0.000 0.301 41 T C -0.526 174.105 174.700 -0.116 0.000 1.158 41 T CA -0.830 61.219 62.100 -0.085 0.000 1.007 41 T CB 2.375 71.182 68.868 -0.101 0.000 1.186 41 T HN 0.088 nan 8.240 nan 0.000 0.499 42 T N -1.325 113.141 114.554 -0.147 0.000 2.912 42 T HA 0.821 5.207 4.350 0.060 0.000 0.299 42 T C -0.537 174.007 174.700 -0.259 0.000 1.052 42 T CA -0.708 61.283 62.100 -0.182 0.000 0.996 42 T CB 1.517 70.318 68.868 -0.111 0.000 1.070 42 T HN 1.313 nan 8.240 nan 0.000 0.465 43 A N 1.458 124.037 122.820 -0.403 0.000 2.354 43 A HA 0.996 5.351 4.320 0.060 0.000 0.321 43 A C 0.245 177.659 177.584 -0.284 0.000 1.125 43 A CA -0.688 51.090 52.037 -0.430 0.000 0.799 43 A CB 1.392 19.893 19.000 -0.831 0.000 1.293 43 A HN 1.468 nan 8.150 nan 0.000 0.452 44 G N -0.397 108.279 108.800 -0.206 0.000 2.513 44 G HA2 0.576 4.572 3.960 0.060 0.000 0.317 44 G HA3 0.576 4.572 3.960 0.060 0.000 0.317 44 G C -1.274 173.519 174.900 -0.179 0.000 1.277 44 G CA -0.416 44.586 45.100 -0.165 0.000 0.955 44 G HN 0.929 nan 8.290 nan 0.000 0.484 45 V N 2.018 121.776 119.914 -0.261 0.000 2.588 45 V HA 0.647 4.802 4.120 0.060 0.000 0.304 45 V C -0.953 175.083 176.094 -0.096 0.000 1.042 45 V CA -0.750 61.398 62.300 -0.254 0.000 0.877 45 V CB 1.907 33.346 31.823 -0.640 0.000 0.996 45 V HN 0.767 nan 8.190 nan 0.000 0.425 46 D N 2.425 122.808 120.400 -0.028 0.000 2.583 46 D HA 0.647 5.323 4.640 0.060 0.000 0.248 46 D C -1.989 174.331 176.300 0.032 0.000 1.209 46 D CA -0.361 53.653 54.000 0.024 0.000 0.848 46 D CB 2.668 43.455 40.800 -0.022 0.000 1.431 46 D HN 0.348 nan 8.370 nan 0.000 0.436 47 L N 1.050 122.306 121.223 0.055 0.000 2.445 47 L HA 0.846 5.222 4.340 0.060 0.000 0.262 47 L C -1.412 175.433 176.870 -0.043 0.000 0.974 47 L CA -0.588 54.236 54.840 -0.026 0.000 0.822 47 L CB 1.347 43.408 42.059 0.003 0.000 1.339 47 L HN 0.585 nan 8.230 nan 0.000 0.409 48 A N 3.530 126.250 122.820 -0.167 0.000 2.414 48 A HA 0.847 5.203 4.320 0.060 0.000 0.306 48 A C -1.972 175.549 177.584 -0.104 0.000 1.054 48 A CA -0.337 51.723 52.037 0.038 0.000 0.724 48 A CB 1.360 20.505 19.000 0.242 0.000 1.267 48 A HN 0.556 nan 8.150 nan 0.000 0.418 49 Y N -0.680 119.849 120.300 0.382 0.000 2.602 49 Y HA 0.733 5.318 4.550 0.059 0.000 0.342 49 Y C -0.360 175.836 175.900 0.493 0.000 1.029 49 Y CA -0.652 57.655 58.100 0.345 0.000 1.080 49 Y CB 1.761 40.299 38.460 0.130 0.000 1.284 49 Y HN 0.989 nan 8.280 nan 0.000 0.485 50 W N -0.233 121.238 121.300 0.285 0.000 3.298 50 W HA 0.557 5.252 4.660 0.059 0.000 0.302 50 W C -1.847 174.792 176.519 0.200 0.000 1.255 50 W CA -1.329 56.131 57.345 0.192 0.000 1.196 50 W CB 0.500 30.041 29.460 0.135 0.000 1.364 50 W HN 0.625 nan 8.180 nan 0.000 0.566 51 E N 1.888 122.212 120.200 0.205 0.000 2.360 51 E HA 0.393 4.779 4.350 0.060 0.000 0.269 51 E C -0.750 175.957 176.600 0.178 0.000 1.022 51 E CA -0.551 55.919 56.400 0.116 0.000 0.887 51 E CB 1.690 31.472 29.700 0.137 0.000 0.990 51 E HN 0.425 nan 8.360 nan 0.000 0.426 52 Q N 2.195 122.072 119.800 0.127 0.000 2.371 52 Q HA 0.143 4.519 4.340 0.060 0.000 0.244 52 Q C -1.375 174.729 176.000 0.173 0.000 0.882 52 Q CA 0.010 55.913 55.803 0.168 0.000 0.866 52 Q CB 1.170 29.913 28.738 0.008 0.000 1.399 52 Q HN 0.743 nan 8.270 nan 0.000 0.432 53 D N 3.292 123.765 120.400 0.121 0.000 2.983 53 D HA -0.229 4.447 4.640 0.060 0.000 0.225 53 D C 0.743 177.090 176.300 0.079 0.000 1.174 53 D CA 2.838 56.888 54.000 0.084 0.000 0.831 53 D CB -0.930 39.921 40.800 0.085 0.000 1.104 53 D HN 1.210 nan 8.370 nan 0.000 0.421 54 G N -1.319 107.528 108.800 0.080 0.000 2.194 54 G HA2 -0.269 3.727 3.960 0.060 0.000 0.236 54 G HA3 -0.269 3.727 3.960 0.060 0.000 0.236 54 G C -0.014 174.907 174.900 0.036 0.000 0.987 54 G CA 0.282 45.413 45.100 0.050 0.000 0.635 54 G HN 0.503 nan 8.290 nan 0.000 0.520 55 E N 1.283 121.521 120.200 0.063 0.000 2.212 55 E HA 0.581 4.967 4.350 0.060 0.000 0.268 55 E C -2.463 174.106 176.600 -0.051 0.000 0.902 55 E CA -1.981 54.403 56.400 -0.027 0.000 0.779 55 E CB 2.515 32.158 29.700 -0.095 0.000 1.172 55 E HN 0.172 nan 8.360 nan 0.000 0.409 56 P HA 0.167 nan 4.420 nan 0.000 0.286 56 P C -1.210 175.863 177.300 -0.379 0.000 1.269 56 P CA -0.157 62.837 63.100 -0.176 0.000 0.787 56 P CB 0.508 32.139 31.700 -0.115 0.000 0.920 57 Y N 1.225 121.179 120.300 -0.577 0.000 2.621 57 Y HA 0.753 5.339 4.550 0.060 0.000 0.334 57 Y C 1.024 176.545 175.900 -0.632 0.000 1.074 57 Y CA -0.242 57.411 58.100 -0.746 0.000 1.149 57 Y CB 2.241 39.912 38.460 -1.314 0.000 1.302 57 Y HN 0.544 nan 8.280 nan 0.000 0.501 58 G N -0.110 108.546 108.800 -0.240 0.000 2.733 58 G HA2 0.566 4.562 3.960 0.060 0.000 0.297 58 G HA3 0.566 4.562 3.960 0.060 0.000 0.297 58 G C -2.399 172.535 174.900 0.056 0.000 1.422 58 G CA -0.684 44.306 45.100 -0.184 0.000 0.942 58 G HN 0.425 nan 8.290 nan 0.000 0.510 59 V N 0.598 120.582 119.914 0.117 0.000 2.483 59 V HA 0.484 4.640 4.120 0.060 0.000 0.297 59 V C -0.277 175.853 176.094 0.061 0.000 1.027 59 V CA -0.918 61.490 62.300 0.180 0.000 0.855 59 V CB 1.413 33.424 31.823 0.313 0.000 0.995 59 V HN 0.993 nan 8.190 nan 0.000 0.424 60 C N 6.260 125.605 119.300 0.076 0.000 2.303 60 C HA 0.773 5.269 4.460 0.060 0.000 0.326 60 C C 0.231 175.275 174.990 0.090 0.000 1.285 60 C CA -0.294 58.755 59.018 0.051 0.000 1.675 60 C CB -0.653 27.109 27.740 0.037 0.000 2.289 60 C HN 0.978 nan 8.230 nan 0.000 0.512 61 C N 6.313 125.644 119.300 0.053 0.000 2.417 61 C HA 0.648 5.144 4.460 0.060 0.000 0.324 61 C C -0.253 174.744 174.990 0.011 0.000 1.240 61 C CA -0.514 58.536 59.018 0.054 0.000 1.632 61 C CB 0.436 28.185 27.740 0.016 0.000 2.241 61 C HN 0.829 nan 8.230 nan 0.000 0.499 62 I N 4.550 125.130 120.570 0.016 0.000 2.418 62 I HA 0.438 4.643 4.170 0.060 0.000 0.287 62 I C -0.770 175.327 176.117 -0.034 0.000 1.008 62 I CA -0.242 61.052 61.300 -0.010 0.000 1.104 62 I CB 1.141 39.165 38.000 0.040 0.000 1.264 62 I HN 0.378 nan 8.210 nan 0.000 0.438 63 I N 7.309 127.836 120.570 -0.071 0.000 2.362 63 I HA 0.363 4.569 4.170 0.060 0.000 0.289 63 I C -0.099 175.948 176.117 -0.116 0.000 0.994 63 I CA -0.753 60.500 61.300 -0.079 0.000 1.158 63 I CB 1.648 39.603 38.000 -0.076 0.000 1.315 63 I HN 0.115 nan 8.210 nan 0.000 0.451 64 V N 7.279 127.127 119.914 -0.111 0.000 2.394 64 V HA 0.528 4.684 4.120 0.060 0.000 0.282 64 V C 0.248 176.276 176.094 -0.109 0.000 1.031 64 V CA -0.600 61.614 62.300 -0.142 0.000 0.881 64 V CB 1.813 33.556 31.823 -0.133 0.000 0.982 64 V HN 0.652 nan 8.190 nan 0.000 0.451 65 I N 0.243 120.744 120.570 -0.114 0.000 2.957 65 I HA 0.650 4.855 4.170 0.060 0.000 0.310 65 I C -0.319 175.750 176.117 -0.080 0.000 1.063 65 I CA -0.760 60.489 61.300 -0.085 0.000 1.033 65 I CB 2.019 39.973 38.000 -0.077 0.000 1.230 65 I HN 0.525 nan 8.210 nan 0.000 0.447 66 D N 2.849 123.212 120.400 -0.061 0.000 2.348 66 D HA 0.236 4.912 4.640 0.060 0.000 0.253 66 D C 0.977 177.247 176.300 -0.050 0.000 1.161 66 D CA 0.160 54.129 54.000 -0.052 0.000 0.876 66 D CB 2.146 42.921 40.800 -0.041 0.000 1.160 66 D HN 0.788 nan 8.370 nan 0.000 0.459 67 A N 4.717 127.509 122.820 -0.048 0.000 1.908 67 A HA -0.222 4.134 4.320 0.060 0.000 0.218 67 A C 1.632 179.196 177.584 -0.033 0.000 1.181 67 A CA 1.523 53.535 52.037 -0.042 0.000 0.627 67 A CB -0.126 18.853 19.000 -0.035 0.000 0.818 67 A HN 0.646 nan 8.150 nan 0.000 0.445 68 D N -0.808 119.575 120.400 -0.028 0.000 2.106 68 D HA -0.085 4.591 4.640 0.060 0.000 0.203 68 D C 2.318 178.603 176.300 -0.025 0.000 0.977 68 D CA 2.297 56.283 54.000 -0.024 0.000 0.844 68 D CB -0.862 39.926 40.800 -0.020 0.000 1.002 68 D HN 0.588 nan 8.370 nan 0.000 0.461 69 T N -1.830 112.708 114.554 -0.027 0.000 3.067 69 T HA 0.015 4.401 4.350 0.060 0.000 0.261 69 T C 0.857 175.538 174.700 -0.031 0.000 1.110 69 T CA 0.556 62.640 62.100 -0.027 0.000 1.113 69 T CB 0.148 69.001 68.868 -0.026 0.000 0.917 69 T HN -0.099 nan 8.240 nan 0.000 0.499 70 K N 0.537 120.916 120.400 -0.036 0.000 3.407 70 K HA -0.139 4.217 4.320 0.060 0.000 0.312 70 K C -0.222 176.353 176.600 -0.042 0.000 1.302 70 K CA 0.973 57.236 56.287 -0.041 0.000 0.931 70 K CB -2.077 30.400 32.500 -0.038 0.000 1.257 70 K HN 0.722 nan 8.250 nan 0.000 0.454 71 E N 0.024 120.200 120.200 -0.039 0.000 2.343 71 E HA 0.282 4.668 4.350 0.060 0.000 0.269 71 E C -0.189 176.384 176.600 -0.045 0.000 1.047 71 E CA -0.650 55.727 56.400 -0.039 0.000 0.874 71 E CB 1.155 30.835 29.700 -0.033 0.000 1.033 71 E HN -0.063 nan 8.360 nan 0.000 0.409 72 V N 4.468 124.355 119.914 -0.045 0.000 2.508 72 V HA -0.009 4.147 4.120 0.060 0.000 0.281 72 V C 1.107 177.174 176.094 -0.045 0.000 1.041 72 V CA 0.483 62.753 62.300 -0.049 0.000 1.016 72 V CB 0.185 31.979 31.823 -0.047 0.000 0.984 72 V HN 0.628 nan 8.190 nan 0.000 0.478 73 I N 1.116 121.656 120.570 -0.050 0.000 4.187 73 I HA 0.539 4.745 4.170 0.060 0.000 0.326 73 I C 0.568 176.660 176.117 -0.042 0.000 1.302 73 I CA 0.255 61.529 61.300 -0.044 0.000 1.196 73 I CB 0.608 38.580 38.000 -0.046 0.000 1.095 73 I HN 0.656 nan 8.210 nan 0.000 0.411 74 E N 1.608 121.779 120.200 -0.047 0.000 2.380 74 E HA 0.473 4.859 4.350 0.060 0.000 0.281 74 E C -1.655 174.921 176.600 -0.040 0.000 0.999 74 E CA -0.751 55.625 56.400 -0.040 0.000 0.800 74 E CB 2.114 31.790 29.700 -0.039 0.000 1.228 74 E HN 0.131 nan 8.360 nan 0.000 0.436 75 K N 2.209 122.593 120.400 -0.027 0.000 2.482 75 K HA 0.542 4.898 4.320 0.060 0.000 0.251 75 K C -1.111 175.489 176.600 0.001 0.000 0.936 75 K CA -0.823 55.455 56.287 -0.015 0.000 0.791 75 K CB 2.310 34.802 32.500 -0.015 0.000 1.213 75 K HN 0.397 nan 8.250 nan 0.000 0.428 76 V N -0.964 118.958 119.914 0.014 0.000 3.159 76 V HA 0.733 4.889 4.120 0.060 0.000 0.308 76 V C -1.267 174.865 176.094 0.064 0.000 1.190 76 V CA -0.866 61.431 62.300 -0.005 0.000 1.037 76 V CB 1.792 33.598 31.823 -0.028 0.000 1.060 76 V HN 1.071 nan 8.190 nan 0.000 0.437 77 H N -0.501 118.578 119.070 0.016 0.000 3.014 77 H HA 0.885 5.476 4.556 0.060 0.000 0.337 77 H C -0.806 174.550 175.328 0.048 0.000 1.320 77 H CA -0.008 56.060 56.048 0.033 0.000 1.128 77 H CB 1.431 31.221 29.762 0.046 0.000 1.862 77 H HN 0.976 nan 8.280 nan 0.000 0.536 81 R N 0.330 120.660 120.500 -0.283 0.000 2.458 81 R HA 0.270 4.646 4.340 0.060 0.000 0.303 81 R C -0.083 175.991 176.300 -0.377 0.000 1.013 81 R CA -0.401 55.246 56.100 -0.755 0.000 1.026 81 R CB 0.232 30.055 30.300 -0.795 0.000 0.948 81 R HN 0.392 nan 8.270 nan 0.000 0.417 82 I N 3.529 123.907 120.570 -0.320 0.000 2.575 82 I HA -0.020 4.185 4.170 0.060 0.000 0.285 82 I C 0.011 176.049 176.117 -0.131 0.000 1.085 82 I CA 0.645 61.869 61.300 -0.126 0.000 1.403 82 I CB 1.349 39.364 38.000 0.025 0.000 1.409 82 I HN 0.728 nan 8.210 nan 0.000 0.557 83 S N 6.575 122.234 115.700 -0.068 0.000 2.533 83 S HA 0.192 4.698 4.470 0.060 0.000 0.282 83 S C -0.033 174.552 174.600 -0.025 0.000 1.304 83 S CA -0.866 57.308 58.200 -0.044 0.000 1.063 83 S CB 0.964 64.169 63.200 0.008 0.000 0.881 83 S HN 0.642 nan 8.310 nan 0.000 0.493 84 V N 5.384 125.276 119.914 -0.037 0.000 2.529 84 V HA 0.246 4.402 4.120 0.060 0.000 0.292 84 V C -1.823 174.293 176.094 0.037 0.000 1.028 84 V CA -1.876 60.414 62.300 -0.016 0.000 1.074 84 V CB 0.101 31.910 31.823 -0.023 0.000 0.958 84 V HN 0.936 nan 8.190 nan 0.000 0.481 85 P HA -0.007 nan 4.420 nan 0.000 0.264 85 P C -0.305 177.071 177.300 0.128 0.000 1.236 85 P CA 0.157 63.291 63.100 0.057 0.000 0.811 85 P CB 0.326 32.030 31.700 0.008 0.000 0.840 86 Y N 4.458 124.752 120.300 -0.011 0.000 2.544 86 Y HA 0.053 4.639 4.550 0.060 0.000 0.286 86 Y C 1.016 176.906 175.900 -0.017 0.000 1.141 86 Y CA -0.006 58.094 58.100 0.000 0.000 1.299 86 Y CB 0.253 38.733 38.460 0.034 0.000 1.030 86 Y HN 0.224 nan 8.280 nan 0.000 0.543 87 V N -3.317 116.594 119.914 -0.005 0.000 3.155 87 V HA 0.783 4.939 4.120 0.060 0.000 0.313 87 V C -0.333 175.735 176.094 -0.043 0.000 1.162 87 V CA -0.995 61.254 62.300 -0.084 0.000 1.048 87 V CB 1.663 33.363 31.823 -0.205 0.000 1.092 87 V HN -0.151 nan 8.190 nan 0.000 0.447 88 S N -0.296 115.394 115.700 -0.017 0.000 2.526 88 S HA 0.818 5.324 4.470 0.060 0.000 0.293 88 S C 0.505 174.934 174.600 -0.285 0.000 1.092 88 S CA 0.250 58.394 58.200 -0.093 0.000 0.980 88 S CB 1.184 64.322 63.200 -0.104 0.000 1.048 88 S HN 2.419 nan 8.310 nan 0.000 0.483 89 G N 1.264 109.854 108.800 -0.351 0.000 2.134 89 G HA2 -0.184 3.811 3.960 0.060 0.000 0.209 89 G HA3 -0.184 3.811 3.960 0.060 0.000 0.209 89 G C -0.203 174.174 174.900 -0.871 0.000 0.993 89 G CA -0.339 44.395 45.100 -0.609 0.000 0.669 89 G HN 0.603 nan 8.290 nan 0.000 0.519 90 F N -0.135 119.790 119.950 -0.042 0.000 2.576 90 F HA 0.458 5.021 4.527 0.061 0.000 0.365 90 F C 1.440 177.359 175.800 0.199 0.000 1.506 90 F CA -0.545 57.514 58.000 0.097 0.000 1.113 90 F CB 0.450 39.290 39.000 -0.266 0.000 1.293 90 F HN 0.094 nan 8.300 nan 0.000 0.540 91 L N 1.931 123.291 121.223 0.228 0.000 2.013 91 L HA -0.161 4.215 4.340 0.060 0.000 0.212 91 L C 2.434 179.443 176.870 0.232 0.000 1.073 91 L CA 2.365 57.308 54.840 0.171 0.000 0.753 91 L CB -0.631 41.483 42.059 0.092 0.000 0.890 91 L HN 0.347 nan 8.230 nan 0.000 0.432 92 A N -0.895 122.074 122.820 0.248 0.000 1.958 92 A HA -0.275 4.081 4.320 0.060 0.000 0.221 92 A C 2.120 179.775 177.584 0.118 0.000 1.178 92 A CA 2.270 54.390 52.037 0.139 0.000 0.642 92 A CB -1.220 17.840 19.000 0.101 0.000 0.816 92 A HN 0.510 nan 8.150 nan 0.000 0.453 93 F N 0.191 120.319 119.950 0.297 0.000 2.171 93 F HA -0.130 4.433 4.527 0.059 0.000 0.300 93 F C 2.430 178.347 175.800 0.195 0.000 1.090 93 F CA 1.691 59.927 58.000 0.393 0.000 1.293 93 F CB -0.184 39.203 39.000 0.646 0.000 1.013 93 F HN 0.343 nan 8.300 nan 0.000 0.486 94 R N 0.208 120.897 120.500 0.316 0.000 2.320 94 R HA 0.119 4.495 4.340 0.060 0.000 0.211 94 R C 0.886 177.223 176.300 0.061 0.000 0.931 94 R CA 0.647 56.831 56.100 0.140 0.000 1.071 94 R CB -0.436 29.943 30.300 0.132 0.000 1.025 94 R HN 0.311 nan 8.270 nan 0.000 0.495 95 E N 0.269 120.494 120.200 0.041 0.000 2.332 95 E HA 0.041 4.427 4.350 0.060 0.000 0.202 95 E C 1.279 177.812 176.600 -0.113 0.000 0.877 95 E CA -0.163 56.260 56.400 0.039 0.000 0.979 95 E CB 0.146 29.922 29.700 0.127 0.000 0.969 95 E HN 0.031 nan 8.360 nan 0.000 0.495 96 L N 1.735 122.819 121.223 -0.231 0.000 2.021 96 L HA -0.177 4.199 4.340 0.060 0.000 0.215 96 L C -0.830 175.730 176.870 -0.517 0.000 1.074 96 L CA 2.187 56.785 54.840 -0.403 0.000 0.760 96 L CB -1.458 40.316 42.059 -0.475 0.000 0.889 96 L HN 0.079 nan 8.230 nan 0.000 0.433 97 P HA -0.194 nan 4.420 nan 0.000 0.215 97 P C 2.169 179.301 177.300 -0.279 0.000 1.157 97 P CA 1.413 64.159 63.100 -0.590 0.000 0.874 97 P CB 0.017 31.351 31.700 -0.610 0.000 0.790 98 L N -1.691 119.415 121.223 -0.194 0.000 2.093 98 L HA -0.122 4.254 4.340 0.060 0.000 0.208 98 L C 2.376 179.207 176.870 -0.065 0.000 1.085 98 L CA 1.128 55.913 54.840 -0.091 0.000 0.755 98 L CB -0.652 41.380 42.059 -0.046 0.000 0.904 98 L HN -0.051 nan 8.230 nan 0.000 0.435 99 I N -0.395 120.126 120.570 -0.082 0.000 2.202 99 I HA -0.287 3.919 4.170 0.060 0.000 0.242 99 I C 2.358 178.443 176.117 -0.054 0.000 1.091 99 I CA 1.010 62.292 61.300 -0.031 0.000 1.368 99 I CB -0.232 37.773 38.000 0.009 0.000 1.058 99 I HN 0.164 nan 8.210 nan 0.000 0.410 100 I N 0.437 120.930 120.570 -0.130 0.000 2.226 100 I HA -0.221 3.985 4.170 0.060 0.000 0.245 100 I C 2.589 178.683 176.117 -0.039 0.000 1.100 100 I CA 1.447 62.691 61.300 -0.094 0.000 1.374 100 I CB -1.412 36.498 38.000 -0.149 0.000 1.057 100 I HN 0.272 nan 8.210 nan 0.000 0.413 101 E N 1.079 121.247 120.200 -0.054 0.000 2.058 101 E HA -0.184 4.201 4.350 0.060 0.000 0.194 101 E C 2.316 178.906 176.600 -0.016 0.000 0.997 101 E CA 1.657 58.039 56.400 -0.030 0.000 0.801 101 E CB -0.137 29.541 29.700 -0.037 0.000 0.746 101 E HN 0.460 nan 8.360 nan 0.000 0.450 102 A N 1.149 123.963 122.820 -0.009 0.000 1.877 102 A HA -0.088 4.268 4.320 0.060 0.000 0.216 102 A C 2.429 180.029 177.584 0.026 0.000 1.186 102 A CA 2.248 54.287 52.037 0.004 0.000 0.620 102 A CB -0.713 18.303 19.000 0.027 0.000 0.822 102 A HN 0.284 nan 8.150 nan 0.000 0.443 103 A N -0.053 122.793 122.820 0.043 0.000 1.940 103 A HA -0.199 4.157 4.320 0.060 0.000 0.219 103 A C 2.035 179.657 177.584 0.064 0.000 1.176 103 A CA 1.931 54.017 52.037 0.082 0.000 0.631 103 A CB -0.467 18.563 19.000 0.050 0.000 0.814 103 A HN 0.575 nan 8.150 nan 0.000 0.446 104 K N -0.284 120.136 120.400 0.033 0.000 2.362 104 K HA -0.068 4.288 4.320 0.060 0.000 0.200 104 K C 1.600 178.207 176.600 0.012 0.000 1.046 104 K CA 1.253 57.553 56.287 0.023 0.000 0.952 104 K CB -0.053 32.455 32.500 0.013 0.000 0.753 104 K HN 0.458 nan 8.250 nan 0.000 0.466 105 K N 0.556 120.959 120.400 0.005 0.000 2.400 105 K HA 0.090 4.446 4.320 0.060 0.000 0.194 105 K C 0.188 176.787 176.600 -0.001 0.000 1.033 105 K CA 0.058 56.339 56.287 -0.011 0.000 1.021 105 K CB 0.121 32.596 32.500 -0.041 0.000 0.808 105 K HN 0.064 nan 8.250 nan 0.000 0.505 106 L N 2.029 123.266 121.223 0.024 0.000 2.513 106 L HA -0.040 4.336 4.340 0.060 0.000 0.272 106 L C 1.260 178.142 176.870 0.020 0.000 1.187 106 L CA 0.268 55.126 54.840 0.030 0.000 0.895 106 L CB 0.432 42.535 42.059 0.074 0.000 1.147 106 L HN 0.195 nan 8.230 nan 0.000 0.483 107 E N 0.913 121.117 120.200 0.005 0.000 2.250 107 E HA -0.032 4.353 4.350 0.060 0.000 0.192 107 E C 0.756 177.359 176.600 0.003 0.000 0.986 107 E CA 0.593 56.994 56.400 0.001 0.000 0.849 107 E CB 0.333 30.029 29.700 -0.007 0.000 0.797 107 E HN 0.819 nan 8.360 nan 0.000 0.482 108 T N -1.043 113.511 114.554 -0.000 0.000 2.824 108 T HA 0.248 4.633 4.350 0.060 0.000 0.277 108 T C 0.086 174.795 174.700 0.016 0.000 0.975 108 T CA -0.753 61.344 62.100 -0.006 0.000 0.966 108 T CB 1.677 70.526 68.868 -0.032 0.000 1.054 108 T HN -0.087 nan 8.240 nan 0.000 0.533 109 E N 1.338 121.544 120.200 0.011 0.000 2.593 109 E HA 0.338 4.723 4.350 0.060 0.000 0.232 109 E C -2.716 173.892 176.600 0.013 0.000 1.026 109 E CA -2.316 54.114 56.400 0.050 0.000 0.772 109 E CB 0.728 30.460 29.700 0.053 0.000 1.310 109 E HN 0.430 nan 8.360 nan 0.000 0.413 110 P HA -0.010 nan 4.420 nan 0.000 0.265 110 P C -0.078 177.181 177.300 -0.068 0.000 1.193 110 P CA 0.038 62.998 63.100 -0.232 0.000 0.765 110 P CB 0.727 31.951 31.700 -0.793 0.000 0.823 111 D N 0.740 121.104 120.400 -0.061 0.000 2.277 111 D HA 0.012 4.688 4.640 0.060 0.000 0.208 111 D C 0.454 176.799 176.300 0.075 0.000 0.962 111 D CA 1.078 55.093 54.000 0.025 0.000 0.865 111 D CB 0.449 41.253 40.800 0.007 0.000 0.939 111 D HN 0.123 nan 8.370 nan 0.000 0.510 112 V N -0.017 119.903 119.914 0.010 0.000 2.969 112 V HA 0.388 4.544 4.120 0.060 0.000 0.304 112 V C -1.963 174.140 176.094 0.016 0.000 1.192 112 V CA -0.830 61.540 62.300 0.116 0.000 0.962 112 V CB 2.089 33.954 31.823 0.071 0.000 1.045 112 V HN -0.167 nan 8.190 nan 0.000 0.428 113 F N 6.089 126.088 119.950 0.081 0.000 2.449 113 F HA 0.695 5.257 4.527 0.058 0.000 0.342 113 F C -0.340 175.495 175.800 0.058 0.000 1.127 113 F CA -0.709 57.296 58.000 0.009 0.000 0.975 113 F CB 1.891 40.907 39.000 0.027 0.000 1.146 113 F HN 0.257 nan 8.300 nan 0.000 0.444 114 L N 4.463 125.730 121.223 0.074 0.000 2.282 114 L HA 0.454 4.830 4.340 0.060 0.000 0.288 114 L C -0.813 176.070 176.870 0.022 0.000 1.033 114 L CA -0.202 54.711 54.840 0.122 0.000 0.807 114 L CB 0.513 42.599 42.059 0.044 0.000 1.209 114 L HN 0.366 nan 8.230 nan 0.000 0.423 115 F N 0.925 120.936 119.950 0.102 0.000 2.450 115 F HA 0.261 4.824 4.527 0.059 0.000 0.332 115 F C 0.686 176.534 175.800 0.080 0.000 1.093 115 F CA -0.889 57.168 58.000 0.095 0.000 1.003 115 F CB 1.172 40.228 39.000 0.093 0.000 1.151 115 F HN 0.402 nan 8.300 nan 0.000 0.474 116 D N 2.255 122.793 120.400 0.231 0.000 2.508 116 D HA 0.447 5.123 4.640 0.060 0.000 0.224 116 D C 0.062 176.491 176.300 0.216 0.000 1.171 116 D CA 0.505 54.610 54.000 0.175 0.000 1.006 116 D CB -0.262 40.610 40.800 0.119 0.000 1.073 116 D HN 0.738 nan 8.370 nan 0.000 0.513 117 G N 2.033 110.963 108.800 0.215 0.000 2.316 117 G HA2 0.032 4.028 3.960 0.060 0.000 0.296 117 G HA3 0.032 4.028 3.960 0.060 0.000 0.296 117 G C -0.858 174.132 174.900 0.150 0.000 1.399 117 G CA -0.993 44.214 45.100 0.179 0.000 0.833 117 G HN 0.258 nan 8.290 nan 0.000 0.565 118 N N -0.484 118.281 118.700 0.108 0.000 2.424 118 N HA 0.578 5.354 4.740 0.060 0.000 0.257 118 N C 0.803 176.343 175.510 0.051 0.000 1.250 118 N CA 0.676 53.783 53.050 0.096 0.000 0.946 118 N CB 1.749 40.285 38.487 0.083 0.000 1.175 118 N HN 0.862 nan 8.380 nan 0.000 0.477 119 G N -0.240 108.606 108.800 0.077 0.000 2.851 119 G HA2 -0.065 3.931 3.960 0.060 0.000 0.208 119 G HA3 -0.065 3.931 3.960 0.060 0.000 0.208 119 G C 0.610 175.583 174.900 0.121 0.000 1.894 119 G CA 0.079 45.207 45.100 0.047 0.000 0.732 119 G HN 0.528 nan 8.290 nan 0.000 0.802 120 Y N 0.432 120.738 120.300 0.010 0.000 2.352 120 Y HA 0.163 4.744 4.550 0.052 0.000 0.292 120 Y C 1.432 177.435 175.900 0.172 0.000 1.136 120 Y CA 0.268 58.382 58.100 0.024 0.000 1.227 120 Y CB 0.025 38.422 38.460 -0.106 0.000 0.991 120 Y HN 0.051 nan 8.280 nan 0.000 0.545 121 L N 2.550 123.915 121.223 0.237 0.000 2.415 121 L HA 0.172 4.548 4.340 0.060 0.000 0.269 121 L C -0.749 176.208 176.870 0.145 0.000 1.244 121 L CA 0.486 55.478 54.840 0.253 0.000 1.113 121 L CB -1.033 41.162 42.059 0.226 0.000 1.352 121 L HN 0.228 nan 8.230 nan 0.000 0.433 122 H N 1.565 120.627 119.070 -0.012 0.000 3.064 122 H HA 0.085 4.676 4.556 0.059 0.000 0.352 122 H C 0.125 175.349 175.328 -0.174 0.000 1.260 122 H CA -0.519 55.414 56.048 -0.192 0.000 1.160 122 H CB 0.849 30.542 29.762 -0.116 0.000 1.879 122 H HN 0.349 nan 8.280 nan 0.000 0.544 123 Y N 2.338 122.176 120.300 -0.769 0.000 2.133 123 Y HA -0.297 4.290 4.550 0.062 0.000 0.279 123 Y C 1.654 177.377 175.900 -0.294 0.000 1.209 123 Y CA 2.042 59.846 58.100 -0.495 0.000 1.152 123 Y CB -0.050 38.065 38.460 -0.575 0.000 0.961 123 Y HN 0.426 nan 8.280 nan 0.000 0.512 124 N N -1.081 117.645 118.700 0.043 0.000 2.433 124 N HA 0.140 4.916 4.740 0.060 0.000 0.270 124 N C -1.124 174.402 175.510 0.028 0.000 1.354 124 N CA -0.114 52.943 53.050 0.011 0.000 0.889 124 N CB -0.239 38.250 38.487 0.002 0.000 1.285 124 N HN 0.319 nan 8.380 nan 0.000 0.503 128 V N 0.953 120.807 119.914 -0.099 0.000 2.317 128 V HA -0.136 4.020 4.120 0.060 0.000 0.251 128 V C 2.958 178.820 176.094 -0.388 0.000 1.065 128 V CA 3.851 66.067 62.300 -0.140 0.000 1.049 128 V CB -0.737 31.046 31.823 -0.067 0.000 0.651 128 V HN 1.454 nan 8.190 nan 0.000 0.450 129 A N -1.183 121.370 122.820 -0.444 0.000 1.902 129 A HA -0.213 4.143 4.320 0.060 0.000 0.217 129 A C 2.343 179.660 177.584 -0.445 0.000 1.181 129 A CA 2.692 54.284 52.037 -0.742 0.000 0.623 129 A CB -1.110 17.729 19.000 -0.269 0.000 0.818 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 T N -1.744 112.686 114.554 -0.207 0.000 2.770 130 T HA -0.113 4.273 4.350 0.060 0.000 0.263 130 T C 1.834 176.510 174.700 -0.040 0.000 1.039 130 T CA 1.480 63.493 62.100 -0.145 0.000 1.142 130 T CB -0.458 68.398 68.868 -0.021 0.000 0.868 130 T HN 0.747 nan 8.240 nan 0.000 0.435 131 H N 0.630 119.685 119.070 -0.025 0.000 2.319 131 H HA -0.059 4.533 4.556 0.060 0.000 0.299 131 H C 2.400 177.871 175.328 0.238 0.000 1.092 131 H CA 1.030 57.184 56.048 0.177 0.000 1.302 131 H CB -0.097 29.669 29.762 0.007 0.000 1.373 131 H HN 0.357 nan 8.280 nan 0.000 0.497 132 A N 0.857 123.716 122.820 0.065 0.000 1.972 132 A HA -0.141 4.215 4.320 0.060 0.000 0.219 132 A C 2.547 180.208 177.584 0.129 0.000 1.169 132 A CA 1.322 53.375 52.037 0.027 0.000 0.635 132 A CB -0.993 17.861 19.000 -0.243 0.000 0.810 132 A HN 0.623 nan 8.150 nan 0.000 0.446 133 A N -0.639 122.158 122.820 -0.039 0.000 1.917 133 A HA -0.104 4.252 4.320 0.060 0.000 0.219 133 A C 1.932 179.542 177.584 0.045 0.000 1.182 133 A CA 1.652 53.645 52.037 -0.075 0.000 0.633 133 A CB -0.860 17.913 19.000 -0.379 0.000 0.819 133 A HN 0.522 nan 8.150 nan 0.000 0.448 134 F N -1.388 118.663 119.950 0.169 0.000 2.126 134 F HA -0.144 4.419 4.527 0.060 0.000 0.299 134 F C 2.072 177.923 175.800 0.084 0.000 1.096 134 F CA 1.463 59.527 58.000 0.106 0.000 1.255 134 F CB -0.648 38.354 39.000 0.002 0.000 0.997 134 F HN 0.215 nan 8.300 nan 0.000 0.479 135 F N -0.025 120.095 119.950 0.283 0.000 2.146 135 F HA -0.118 4.444 4.527 0.059 0.000 0.298 135 F C 2.136 178.081 175.800 0.242 0.000 1.096 135 F CA 1.107 59.244 58.000 0.229 0.000 1.275 135 F CB -0.843 38.231 39.000 0.123 0.000 1.008 135 F HN -0.151 nan 8.300 nan 0.000 0.480 136 L N -0.770 120.647 121.223 0.322 0.000 2.217 136 L HA 0.089 4.465 4.340 0.060 0.000 0.211 136 L C 1.916 178.939 176.870 0.255 0.000 1.107 136 L CA 0.818 55.747 54.840 0.149 0.000 0.783 136 L CB -1.184 40.764 42.059 -0.186 0.000 0.919 136 L HN 0.380 nan 8.230 nan 0.000 0.442 137 G N 0.578 109.529 108.800 0.251 0.000 2.203 137 G HA2 -0.252 3.744 3.960 0.060 0.000 0.263 137 G HA3 -0.252 3.744 3.960 0.060 0.000 0.263 137 G C 0.141 175.065 174.900 0.040 0.000 1.012 137 G CA 0.359 45.513 45.100 0.090 0.000 0.749 137 G HN 0.245 nan 8.290 nan 0.000 0.512 138 K N -0.598 119.888 120.400 0.143 0.000 2.443 138 K HA 0.542 4.898 4.320 0.060 0.000 0.251 138 K C -2.833 173.950 176.600 0.306 0.000 0.972 138 K CA -2.240 54.165 56.287 0.197 0.000 0.833 138 K CB 1.857 34.566 32.500 0.349 0.000 1.317 138 K HN -0.113 nan 8.250 nan 0.000 0.441 139 P HA 0.086 nan 4.420 nan 0.000 0.268 139 P C -0.519 176.949 177.300 0.280 0.000 1.205 139 P CA 0.154 63.415 63.100 0.269 0.000 0.771 139 P CB 0.509 32.316 31.700 0.177 0.000 0.858 140 T N 0.433 115.109 114.554 0.204 0.000 2.906 140 T HA 0.803 5.189 4.350 0.060 0.000 0.295 140 T C -0.535 174.271 174.700 0.177 0.000 1.075 140 T CA -0.774 61.490 62.100 0.273 0.000 1.005 140 T CB 0.982 69.992 68.868 0.237 0.000 1.136 140 T HN 0.122 nan 8.240 nan 0.000 0.498 141 I N 0.555 121.277 120.570 0.254 0.000 2.647 141 I HA 0.606 4.812 4.170 0.060 0.000 0.295 141 I C 0.393 176.641 176.117 0.219 0.000 1.078 141 I CA -1.166 60.237 61.300 0.172 0.000 1.048 141 I CB 2.457 40.534 38.000 0.130 0.000 1.239 141 I HN 0.980 nan 8.210 nan 0.000 0.421 142 G N 6.402 115.292 108.800 0.150 0.000 2.335 142 G HA2 0.649 4.645 3.960 0.060 0.000 0.316 142 G HA3 0.649 4.645 3.960 0.060 0.000 0.316 142 G C -0.651 174.342 174.900 0.155 0.000 1.129 142 G CA -0.236 44.962 45.100 0.162 0.000 0.899 142 G HN 0.343 nan 8.290 nan 0.000 0.448 143 I N 2.528 123.199 120.570 0.167 0.000 2.495 143 I HA 0.362 4.568 4.170 0.060 0.000 0.277 143 I C 0.359 176.567 176.117 0.153 0.000 1.045 143 I CA -0.994 60.386 61.300 0.132 0.000 1.135 143 I CB 0.895 38.954 38.000 0.099 0.000 1.241 143 I HN 0.511 nan 8.210 nan 0.000 0.469 144 A N 5.830 128.763 122.820 0.188 0.000 2.301 144 A HA 0.549 4.904 4.320 0.060 0.000 0.312 144 A C 0.895 178.644 177.584 0.274 0.000 1.182 144 A CA -0.473 51.700 52.037 0.227 0.000 0.826 144 A CB 0.973 20.118 19.000 0.243 0.000 1.134 144 A HN 0.679 nan 8.150 nan 0.000 0.501 145 K N 0.311 120.851 120.400 0.232 0.000 2.361 145 K HA 0.046 4.401 4.320 0.060 0.000 0.196 145 K C 0.398 177.198 176.600 0.333 0.000 1.039 145 K CA 1.292 57.713 56.287 0.223 0.000 1.001 145 K CB 0.132 32.729 32.500 0.161 0.000 0.795 145 K HN 0.845 nan 8.250 nan 0.000 0.495 146 T N -2.638 112.109 114.554 0.321 0.000 2.907 146 T HA 0.243 4.629 4.350 0.060 0.000 0.292 146 T C -1.177 173.501 174.700 -0.037 0.000 1.043 146 T CA -0.914 61.325 62.100 0.233 0.000 1.003 146 T CB 1.253 70.194 68.868 0.122 0.000 1.084 146 T HN 0.031 nan 8.240 nan 0.000 0.483 147 Y N 2.656 122.629 120.300 -0.545 0.000 2.336 147 Y HA 0.556 5.141 4.550 0.059 0.000 0.335 147 Y C -0.549 175.111 175.900 -0.401 0.000 1.046 147 Y CA -1.671 55.837 58.100 -0.988 0.000 1.198 147 Y CB 0.819 38.617 38.460 -1.105 0.000 1.182 147 Y HN 0.730 nan 8.280 nan 0.000 0.502 148 L N 7.775 128.424 121.223 -0.956 0.000 2.268 148 L HA 0.344 4.720 4.340 0.060 0.000 0.289 148 L C -0.374 175.812 176.870 -1.140 0.000 1.064 148 L CA -0.304 54.063 54.840 -0.788 0.000 0.824 148 L CB 0.139 41.834 42.059 -0.606 0.000 1.202 148 L HN 0.624 nan 8.230 nan 0.000 0.433 149 K N 5.932 125.868 120.400 -0.775 0.000 2.349 149 K HA 0.355 4.710 4.320 0.060 0.000 0.289 149 K C -0.924 175.525 176.600 -0.251 0.000 1.064 149 K CA -0.087 55.918 56.287 -0.470 0.000 0.947 149 K CB 0.203 32.659 32.500 -0.073 0.000 1.007 149 K HN 0.654 nan 8.250 nan 0.000 0.478 150 I N 4.747 125.168 120.570 -0.250 0.000 2.441 150 I HA 0.145 4.351 4.170 0.060 0.000 0.295 150 I C 0.288 176.343 176.117 -0.103 0.000 0.994 150 I CA -0.830 60.380 61.300 -0.150 0.000 1.144 150 I CB 1.675 39.493 38.000 -0.303 0.000 1.314 150 I HN 0.648 nan 8.210 nan 0.000 0.445 151 K N 3.912 124.287 120.400 -0.042 0.000 3.274 151 K HA -0.203 4.153 4.320 0.060 0.000 0.300 151 K C 0.725 177.306 176.600 -0.033 0.000 1.230 151 K CA 1.060 57.320 56.287 -0.045 0.000 0.884 151 K CB -1.535 30.920 32.500 -0.074 0.000 1.242 151 K HN 1.216 nan 8.250 nan 0.000 0.467 152 G N -1.629 107.159 108.800 -0.021 0.000 2.160 152 G HA2 -0.361 3.635 3.960 0.060 0.000 0.251 152 G HA3 -0.361 3.635 3.960 0.060 0.000 0.251 152 G C 0.302 175.205 174.900 0.006 0.000 1.008 152 G CA 0.162 45.259 45.100 -0.006 0.000 0.724 152 G HN 0.441 nan 8.290 nan 0.000 0.514 153 C N 0.414 119.720 119.300 0.011 0.000 2.369 153 C HA 0.634 5.130 4.460 0.060 0.000 0.358 153 C C 0.504 175.578 174.990 0.141 0.000 1.274 153 C CA -0.573 58.468 59.018 0.039 0.000 1.935 153 C CB 0.871 28.611 27.740 -0.001 0.000 2.431 153 C HN 0.596 nan 8.230 nan 0.000 0.545 154 D N 0.935 121.379 120.400 0.072 0.000 2.228 154 D HA 0.614 5.290 4.640 0.060 0.000 0.247 154 D C -0.304 175.954 176.300 -0.071 0.000 0.995 154 D CA -0.437 53.562 54.000 -0.002 0.000 0.903 154 D CB 0.756 41.471 40.800 -0.141 0.000 1.205 154 D HN 0.422 nan 8.370 nan 0.000 0.459 155 F N 1.009 120.789 119.950 -0.284 0.000 2.370 155 F HA 0.635 5.189 4.527 0.045 0.000 0.319 155 F C -0.590 175.142 175.800 -0.113 0.000 1.129 155 F CA -1.102 56.771 58.000 -0.212 0.000 1.109 155 F CB 0.322 39.100 39.000 -0.370 0.000 1.262 155 F HN 0.026 nan 8.300 nan 0.000 0.534 156 V N 1.548 121.561 119.914 0.166 0.000 2.407 156 V HA 0.204 4.360 4.120 0.060 0.000 0.278 156 V C 0.070 176.313 176.094 0.248 0.000 1.037 156 V CA -0.739 61.605 62.300 0.072 0.000 0.900 156 V CB 1.038 32.900 31.823 0.065 0.000 0.983 156 V HN 0.932 nan 8.190 nan 0.000 0.459 157 T N 8.685 123.316 114.554 0.128 0.000 2.867 157 T HA 0.136 4.522 4.350 0.060 0.000 0.297 157 T C -1.829 172.955 174.700 0.140 0.000 0.989 157 T CA -0.225 62.010 62.100 0.225 0.000 1.159 157 T CB 0.444 69.378 68.868 0.110 0.000 0.928 157 T HN 0.598 nan 8.240 nan 0.000 0.538 158 P HA 0.253 nan 4.420 nan 0.000 0.274 158 P C 0.053 177.374 177.300 0.034 0.000 1.246 158 P CA -0.527 62.608 63.100 0.059 0.000 0.795 158 P CB 0.723 32.457 31.700 0.056 0.000 1.006 159 E N 0.239 120.442 120.200 0.006 0.000 2.425 159 E HA -0.022 4.364 4.350 0.060 0.000 0.258 159 E C 0.895 177.505 176.600 0.015 0.000 1.151 159 E CA 0.041 56.443 56.400 0.004 0.000 0.958 159 E CB -0.135 29.557 29.700 -0.013 0.000 0.968 159 E HN 0.341 nan 8.360 nan 0.000 0.451 160 I N 1.199 121.777 120.570 0.014 0.000 2.676 160 I HA -0.066 4.140 4.170 0.060 0.000 0.259 160 I C 0.816 176.943 176.117 0.016 0.000 1.194 160 I CA 0.776 62.085 61.300 0.016 0.000 1.473 160 I CB -0.163 37.844 38.000 0.013 0.000 1.096 160 I HN 0.588 nan 8.210 nan 0.000 0.443 161 E N 0.148 120.358 120.200 0.016 0.000 2.398 161 E HA 0.088 4.474 4.350 0.060 0.000 0.263 161 E C -0.335 176.285 176.600 0.033 0.000 1.046 161 E CA -0.359 56.053 56.400 0.021 0.000 0.908 161 E CB 0.827 30.538 29.700 0.020 0.000 0.963 161 E HN -0.017 nan 8.360 nan 0.000 0.431 162 V N 3.976 123.908 119.914 0.031 0.000 2.585 162 V HA 0.231 4.387 4.120 0.060 0.000 0.296 162 V C 1.375 177.510 176.094 0.068 0.000 1.035 162 V CA 1.468 63.789 62.300 0.035 0.000 1.084 162 V CB 0.538 32.373 31.823 0.019 0.000 0.953 162 V HN 1.061 nan 8.190 nan 0.000 0.483 163 G N 3.735 112.591 108.800 0.094 0.000 2.195 163 G HA2 -0.138 3.858 3.960 0.060 0.000 0.246 163 G HA3 -0.138 3.858 3.960 0.060 0.000 0.246 163 G C 0.461 175.562 174.900 0.334 0.000 0.984 163 G CA 0.185 45.404 45.100 0.198 0.000 0.633 163 G HN 1.498 nan 8.290 nan 0.000 0.525 164 A N -0.082 122.851 122.820 0.188 0.000 2.445 164 A HA 0.740 5.096 4.320 0.060 0.000 0.242 164 A C -0.082 177.623 177.584 0.202 0.000 1.075 164 A CA 0.931 53.039 52.037 0.119 0.000 0.777 164 A CB 0.186 19.204 19.000 0.031 0.000 1.013 164 A HN 1.949 nan 8.150 nan 0.000 0.493 165 Y N -1.216 119.104 120.300 0.033 0.000 2.689 165 Y HA 0.755 5.320 4.550 0.025 0.000 0.333 165 Y C -0.427 175.478 175.900 0.008 0.000 1.208 165 Y CA -0.561 57.550 58.100 0.019 0.000 1.055 165 Y CB 0.946 39.413 38.460 0.012 0.000 1.304 165 Y HN 0.888 nan 8.280 nan 0.000 0.455 166 T N -0.904 113.784 114.554 0.222 0.000 2.933 166 T HA 0.432 4.818 4.350 0.060 0.000 0.305 166 T C -1.597 173.262 174.700 0.265 0.000 1.092 166 T CA -0.883 61.307 62.100 0.150 0.000 1.008 166 T CB 1.964 70.906 68.868 0.124 0.000 1.102 166 T HN 0.600 nan 8.240 nan 0.000 0.469 167 D N 1.862 122.400 120.400 0.229 0.000 2.304 167 D HA 0.349 5.025 4.640 0.060 0.000 0.250 167 D C 0.030 176.453 176.300 0.205 0.000 1.107 167 D CA -0.248 53.883 54.000 0.219 0.000 0.885 167 D CB 1.153 42.063 40.800 0.183 0.000 1.192 167 D HN 0.555 nan 8.370 nan 0.000 0.436 168 I N 3.551 124.262 120.570 0.235 0.000 2.291 168 I HA 0.223 4.429 4.170 0.060 0.000 0.292 168 I C 0.194 176.442 176.117 0.217 0.000 1.064 168 I CA -0.284 61.163 61.300 0.245 0.000 1.269 168 I CB 0.386 38.576 38.000 0.317 0.000 1.418 168 I HN 0.065 nan 8.210 nan 0.000 0.485 169 I N 7.484 128.147 120.570 0.157 0.000 2.404 169 I HA 0.501 4.707 4.170 0.060 0.000 0.293 169 I C -0.334 175.813 176.117 0.050 0.000 0.992 169 I CA -0.585 60.800 61.300 0.142 0.000 1.149 169 I CB 1.777 39.855 38.000 0.129 0.000 1.315 169 I HN 0.400 nan 8.210 nan 0.000 0.446 170 I N 5.120 125.702 120.570 0.020 0.000 2.534 170 I HA 0.264 4.470 4.170 0.060 0.000 0.288 170 I C -0.624 175.535 176.117 0.069 0.000 1.077 170 I CA -0.480 60.761 61.300 -0.098 0.000 1.051 170 I CB 1.816 39.487 38.000 -0.548 0.000 1.234 170 I HN 0.607 nan 8.210 nan 0.000 0.425 171 D N 4.837 125.271 120.400 0.057 0.000 2.837 171 D HA -0.189 4.487 4.640 0.060 0.000 0.230 171 D C 1.104 177.477 176.300 0.121 0.000 1.152 171 D CA 1.702 55.758 54.000 0.092 0.000 0.736 171 D CB -0.943 39.929 40.800 0.121 0.000 1.084 171 D HN 1.192 nan 8.370 nan 0.000 0.429 172 G N -0.223 108.645 108.800 0.113 0.000 2.148 172 G HA2 -0.335 3.661 3.960 0.060 0.000 0.254 172 G HA3 -0.335 3.661 3.960 0.060 0.000 0.254 172 G C 0.017 175.010 174.900 0.155 0.000 0.981 172 G CA 0.712 45.881 45.100 0.115 0.000 0.670 172 G HN 0.501 nan 8.290 nan 0.000 0.528 173 E N -0.780 119.559 120.200 0.231 0.000 2.238 173 E HA 0.510 4.896 4.350 0.060 0.000 0.267 173 E C -0.231 176.600 176.600 0.385 0.000 0.887 173 E CA -0.979 55.598 56.400 0.295 0.000 0.769 173 E CB 2.506 32.425 29.700 0.364 0.000 1.187 173 E HN 0.049 nan 8.360 nan 0.000 0.416 174 V N 4.208 124.306 119.914 0.306 0.000 2.405 174 V HA 0.014 4.170 4.120 0.060 0.000 0.264 174 V C 0.152 176.513 176.094 0.445 0.000 1.048 174 V CA 0.392 62.882 62.300 0.317 0.000 0.966 174 V CB -0.251 31.681 31.823 0.182 0.000 1.015 174 V HN 0.797 nan 8.190 nan 0.000 0.477 175 Y N 3.604 124.058 120.300 0.258 0.000 2.365 175 Y HA 0.361 4.941 4.550 0.049 0.000 0.293 175 Y C 1.587 177.669 175.900 0.303 0.000 1.119 175 Y CA 0.653 58.942 58.100 0.315 0.000 1.203 175 Y CB 0.736 39.316 38.460 0.201 0.000 1.026 175 Y HN 0.774 nan 8.280 nan 0.000 0.549 176 G N -0.704 108.325 108.800 0.382 0.000 2.335 176 G HA2 0.469 4.465 3.960 0.060 0.000 0.291 176 G HA3 0.469 4.465 3.960 0.060 0.000 0.291 176 G C -1.682 173.356 174.900 0.230 0.000 1.261 176 G CA -1.125 44.137 45.100 0.270 0.000 0.871 176 G HN -0.098 nan 8.290 nan 0.000 0.491 177 R N -0.835 119.784 120.500 0.199 0.000 2.771 177 R HA 0.716 5.091 4.340 0.060 0.000 0.274 177 R C -0.643 175.753 176.300 0.159 0.000 0.987 177 R CA -0.544 55.665 56.100 0.181 0.000 0.908 177 R CB 2.417 32.775 30.300 0.097 0.000 1.213 177 R HN 0.861 nan 8.270 nan 0.000 0.468 178 A N 2.497 125.387 122.820 0.116 0.000 2.252 178 A HA 0.494 4.850 4.320 0.060 0.000 0.309 178 A C -1.104 176.440 177.584 -0.066 0.000 1.285 178 A CA -0.363 51.599 52.037 -0.125 0.000 0.900 178 A CB 0.357 19.261 19.000 -0.159 0.000 1.157 178 A HN 0.454 nan 8.150 nan 0.000 0.536 179 L N 2.451 123.570 121.223 -0.174 0.000 2.356 179 L HA 0.681 5.057 4.340 0.060 0.000 0.277 179 L C -0.019 176.802 176.870 -0.081 0.000 0.996 179 L CA -0.621 54.209 54.840 -0.016 0.000 0.822 179 L CB 1.739 43.828 42.059 0.049 0.000 1.256 179 L HN 0.661 nan 8.230 nan 0.000 0.413 180 R N 1.964 122.467 120.500 0.004 0.000 2.308 180 R HA 0.308 4.684 4.340 0.060 0.000 0.325 180 R C 0.818 177.118 176.300 0.000 0.000 1.161 180 R CA 0.788 56.881 56.100 -0.012 0.000 1.022 180 R CB 0.188 30.500 30.300 0.019 0.000 1.091 180 R HN 0.892 nan 8.270 nan 0.000 0.497 181 T N 0.865 115.400 114.554 -0.033 0.000 2.901 181 T HA 0.069 4.455 4.350 0.060 0.000 0.252 181 T C 0.798 175.485 174.700 -0.021 0.000 1.035 181 T CA 0.240 62.321 62.100 -0.032 0.000 1.142 181 T CB 0.014 68.853 68.868 -0.048 0.000 0.869 181 T HN 0.377 nan 8.240 nan 0.000 0.442 182 R N 2.276 122.764 120.500 -0.019 0.000 2.387 182 R HA 0.395 4.771 4.340 0.060 0.000 0.314 182 R C -0.171 176.127 176.300 -0.003 0.000 0.958 182 R CA -0.998 55.096 56.100 -0.010 0.000 0.846 182 R CB 1.036 31.331 30.300 -0.009 0.000 1.147 182 R HN 0.441 nan 8.270 nan 0.000 0.447 183 R N 3.636 124.137 120.500 0.002 0.000 2.640 183 R HA -0.069 4.307 4.340 0.060 0.000 0.270 183 R C -0.154 176.151 176.300 0.009 0.000 1.024 183 R CA 0.095 56.199 56.100 0.007 0.000 1.085 183 R CB 0.374 30.680 30.300 0.009 0.000 0.963 183 R HN 0.851 nan 8.270 nan 0.000 0.426 184 D N -0.295 120.112 120.400 0.012 0.000 2.462 184 D HA -0.203 4.473 4.640 0.060 0.000 0.172 184 D C 0.318 176.629 176.300 0.018 0.000 1.218 184 D CA 1.808 55.817 54.000 0.016 0.000 1.131 184 D CB -0.586 40.222 40.800 0.014 0.000 1.155 184 D HN 0.485 nan 8.370 nan 0.000 0.443 185 V N -0.474 119.448 119.914 0.013 0.000 3.214 185 V HA 0.356 4.512 4.120 0.060 0.000 0.306 185 V C 0.748 176.850 176.094 0.013 0.000 1.078 185 V CA -0.334 61.975 62.300 0.016 0.000 1.077 185 V CB 1.331 33.161 31.823 0.012 0.000 1.121 185 V HN 0.215 nan 8.190 nan 0.000 0.468 186 K N 3.524 123.938 120.400 0.024 0.000 2.511 186 K HA 0.158 4.514 4.320 0.060 0.000 0.280 186 K C -2.111 174.462 176.600 -0.046 0.000 1.008 186 K CA -0.765 55.536 56.287 0.024 0.000 1.050 186 K CB 0.288 32.825 32.500 0.061 0.000 0.889 186 K HN 0.769 nan 8.250 nan 0.000 0.484 187 P HA 0.099 nan 4.420 nan 0.000 0.276 187 P C -0.305 176.701 177.300 -0.489 0.000 1.261 187 P CA -0.293 62.645 63.100 -0.271 0.000 0.800 187 P CB 0.502 32.014 31.700 -0.313 0.000 1.066 188 I N -3.332 116.931 120.570 -0.513 0.000 2.947 188 I HA 0.583 4.789 4.170 0.060 0.000 0.314 188 I C -0.687 174.915 176.117 -0.858 0.000 1.028 188 I CA -1.283 59.709 61.300 -0.514 0.000 1.077 188 I CB 1.101 38.997 38.000 -0.173 0.000 1.274 188 I HN 0.011 nan 8.210 nan 0.000 0.485 189 F N 3.370 123.320 119.950 0.001 0.000 2.403 189 F HA 0.526 5.083 4.527 0.050 0.000 0.355 189 F C -0.391 175.442 175.800 0.056 0.000 1.119 189 F CA -0.629 57.379 58.000 0.014 0.000 1.007 189 F CB 1.645 40.669 39.000 0.041 0.000 1.194 189 F HN 0.299 nan 8.300 nan 0.000 0.443 190 L N 4.281 125.593 121.223 0.149 0.000 2.307 190 L HA 0.771 5.147 4.340 0.060 0.000 0.282 190 L C -0.137 176.829 176.870 0.159 0.000 1.051 190 L CA 0.133 55.051 54.840 0.130 0.000 0.804 190 L CB 1.080 43.190 42.059 0.084 0.000 1.197 190 L HN 0.633 nan 8.230 nan 0.000 0.431 191 S N 3.156 118.944 115.700 0.145 0.000 2.556 191 S HA 0.548 5.054 4.470 0.060 0.000 0.271 191 S C -0.518 174.142 174.600 0.100 0.000 1.135 191 S CA -0.947 57.345 58.200 0.154 0.000 0.858 191 S CB 0.602 63.927 63.200 0.208 0.000 1.114 191 S HN 0.773 nan 8.310 nan 0.000 0.468 192 C N 1.849 121.180 119.300 0.052 0.000 2.700 192 C HA 0.621 5.117 4.460 0.060 0.000 0.397 192 C C 1.992 176.983 174.990 0.001 0.000 1.301 192 C CA 0.625 59.631 59.018 -0.020 0.000 2.219 192 C CB 0.080 27.730 27.740 -0.151 0.000 2.699 192 C HN 1.142 nan 8.230 nan 0.000 0.669 193 G N 1.020 109.800 108.800 -0.033 0.000 2.680 193 G HA2 0.244 4.240 3.960 0.060 0.000 0.224 193 G HA3 0.244 4.240 3.960 0.060 0.000 0.224 193 G C -0.093 174.692 174.900 -0.191 0.000 1.454 193 G CA 0.590 45.645 45.100 -0.074 0.000 0.900 193 G HN 0.684 nan 8.290 nan 0.000 0.570 194 N N -3.126 115.406 118.700 -0.280 0.000 2.745 194 N HA 0.272 5.048 4.740 0.060 0.000 0.256 194 N C -1.288 173.970 175.510 -0.420 0.000 1.268 194 N CA -0.953 51.758 53.050 -0.565 0.000 0.887 194 N CB 0.609 38.444 38.487 -1.088 0.000 1.575 194 N HN 0.283 nan 8.380 nan 0.000 0.496 195 Y N -0.734 119.468 120.300 -0.162 0.000 4.032 195 Y HA -0.145 4.441 4.550 0.061 0.000 0.230 195 Y C -0.220 175.633 175.900 -0.077 0.000 1.202 195 Y CA 0.532 58.564 58.100 -0.114 0.000 1.878 195 Y CB -1.937 36.460 38.460 -0.104 0.000 1.586 195 Y HN 0.564 nan 8.280 nan 0.000 0.673 196 I N 0.394 120.966 120.570 0.004 0.000 2.800 196 I HA 0.338 4.544 4.170 0.060 0.000 0.294 196 I C -1.109 174.964 176.117 -0.072 0.000 1.538 196 I CA -0.955 60.337 61.300 -0.012 0.000 1.010 196 I CB 1.416 39.424 38.000 0.012 0.000 1.381 196 I HN 0.070 nan 8.210 nan 0.000 0.462 197 D N 5.462 125.821 120.400 -0.068 0.000 2.387 197 D HA 0.150 4.826 4.640 0.060 0.000 0.251 197 D C 0.765 177.016 176.300 -0.081 0.000 1.141 197 D CA -0.591 53.353 54.000 -0.093 0.000 0.987 197 D CB 1.050 41.802 40.800 -0.080 0.000 1.116 197 D HN 0.429 nan 8.370 nan 0.000 0.491 198 L N 0.329 121.497 121.223 -0.091 0.000 2.083 198 L HA -0.094 4.282 4.340 0.060 0.000 0.209 198 L C 1.516 178.355 176.870 -0.051 0.000 1.083 198 L CA 1.953 56.752 54.840 -0.069 0.000 0.752 198 L CB -1.069 40.944 42.059 -0.078 0.000 0.899 198 L HN 0.636 nan 8.230 nan 0.000 0.433 199 D N -1.493 118.869 120.400 -0.064 0.000 2.104 199 D HA -0.180 4.496 4.640 0.060 0.000 0.194 199 D C 2.140 178.445 176.300 0.008 0.000 0.994 199 D CA 1.574 55.548 54.000 -0.043 0.000 0.830 199 D CB 0.124 40.888 40.800 -0.060 0.000 0.959 199 D HN 0.368 nan 8.370 nan 0.000 0.452 200 S N -0.812 114.865 115.700 -0.038 0.000 2.383 200 S HA -0.097 4.409 4.470 0.060 0.000 0.227 200 S C 2.126 176.718 174.600 -0.013 0.000 1.026 200 S CA 0.808 58.980 58.200 -0.047 0.000 0.981 200 S CB -0.197 62.961 63.200 -0.069 0.000 0.818 200 S HN 0.183 nan 8.310 nan 0.000 0.472 201 S N 0.594 116.294 115.700 0.000 0.000 2.370 201 S HA -0.134 4.372 4.470 0.060 0.000 0.226 201 S C 1.618 176.229 174.600 0.018 0.000 1.033 201 S CA 1.354 59.562 58.200 0.013 0.000 1.011 201 S CB -0.445 62.766 63.200 0.018 0.000 0.852 201 S HN 0.683 nan 8.310 nan 0.000 0.457 202 Y N 2.165 122.405 120.300 -0.100 0.000 2.163 202 Y HA -0.156 4.446 4.550 0.086 0.000 0.288 202 Y C 2.493 178.341 175.900 -0.087 0.000 1.136 202 Y CA 1.495 59.519 58.100 -0.126 0.000 1.147 202 Y CB -0.281 38.041 38.460 -0.229 0.000 0.987 202 Y HN 0.113 nan 8.280 nan 0.000 0.509 203 Q N 0.529 120.282 119.800 -0.079 0.000 2.079 203 Q HA -0.150 4.226 4.340 0.060 0.000 0.200 203 Q C 2.458 178.366 176.000 -0.154 0.000 0.974 203 Q CA 1.933 57.651 55.803 -0.142 0.000 0.840 203 Q CB -0.393 28.336 28.738 -0.014 0.000 0.898 203 Q HN 0.637 nan 8.270 nan 0.000 0.430 204 I N 0.496 121.008 120.570 -0.097 0.000 2.252 204 I HA -0.167 4.038 4.170 0.060 0.000 0.245 204 I C 1.139 177.195 176.117 -0.102 0.000 1.102 204 I CA 0.566 61.821 61.300 -0.074 0.000 1.385 204 I CB -0.381 37.598 38.000 -0.036 0.000 1.064 204 I HN 0.102 nan 8.210 nan 0.000 0.414 208 L N 1.768 122.945 121.223 -0.076 0.000 2.728 208 L HA 0.423 4.799 4.340 0.060 0.000 0.238 208 L C -0.613 176.222 176.870 -0.058 0.000 1.143 208 L CA 0.156 54.958 54.840 -0.062 0.000 0.937 208 L CB 0.287 42.309 42.059 -0.060 0.000 1.225 208 L HN 0.210 nan 8.230 nan 0.000 0.507 209 I N 1.914 122.445 120.570 -0.064 0.000 2.353 209 I HA 0.234 4.440 4.170 0.060 0.000 0.293 209 I C -0.173 175.919 176.117 -0.041 0.000 0.992 209 I CA 0.022 61.290 61.300 -0.054 0.000 1.268 209 I CB 1.254 39.215 38.000 -0.065 0.000 1.387 209 I HN 0.231 nan 8.210 nan 0.000 0.478 210 N N 6.045 124.726 118.700 -0.032 0.000 2.265 210 N HA 0.181 4.957 4.740 0.060 0.000 0.300 210 N C -0.649 174.850 175.510 -0.019 0.000 1.148 210 N CA -0.558 52.477 53.050 -0.025 0.000 0.772 210 N CB 1.862 40.335 38.487 -0.023 0.000 1.434 210 N HN 0.285 nan 8.380 nan 0.000 0.481 211 Q N 1.113 120.904 119.800 -0.014 0.000 3.141 211 Q HA 0.071 4.447 4.340 0.060 0.000 0.304 211 Q C -0.424 175.571 176.000 -0.008 0.000 1.305 211 Q CA 0.438 56.235 55.803 -0.010 0.000 0.929 211 Q CB 0.101 28.835 28.738 -0.007 0.000 1.701 211 Q HN 0.722 nan 8.270 nan 0.000 0.483 212 E N -1.080 119.114 120.200 -0.009 0.000 2.489 212 E HA 0.178 4.564 4.350 0.060 0.000 0.208 212 E C -0.429 176.169 176.600 -0.004 0.000 0.814 212 E CA 0.221 56.617 56.400 -0.006 0.000 1.348 212 E CB 0.933 30.628 29.700 -0.009 0.000 1.334 212 E HN 0.112 nan 8.360 nan 0.000 0.672 213 S N -1.196 114.500 115.700 -0.007 0.000 2.596 213 S HA 0.299 4.805 4.470 0.060 0.000 0.270 213 S C -0.135 174.459 174.600 -0.009 0.000 1.155 213 S CA -0.764 57.434 58.200 -0.003 0.000 0.827 213 S CB 1.417 64.616 63.200 -0.002 0.000 1.130 213 S HN 0.249 nan 8.310 nan 0.000 0.467 214 R N 0.258 120.754 120.500 -0.006 0.000 2.310 214 R HA 0.304 4.680 4.340 0.060 0.000 0.202 214 R C -0.221 176.066 176.300 -0.020 0.000 0.933 214 R CA 0.218 56.308 56.100 -0.018 0.000 1.054 214 R CB -0.486 29.802 30.300 -0.020 0.000 0.985 214 R HN 0.362 nan 8.270 nan 0.000 0.489 215 L N 3.136 124.353 121.223 -0.011 0.000 2.309 215 L HA 0.472 4.848 4.340 0.060 0.000 0.282 215 L C -2.074 174.783 176.870 -0.021 0.000 1.036 215 L CA -2.853 51.982 54.840 -0.009 0.000 0.806 215 L CB 1.351 43.411 42.059 0.002 0.000 1.220 215 L HN -0.094 nan 8.230 nan 0.000 0.429 216 P HA 0.041 nan 4.420 nan 0.000 0.267 216 P C 1.120 178.397 177.300 -0.037 0.000 1.200 216 P CA -0.033 63.045 63.100 -0.037 0.000 0.772 216 P CB 1.101 32.778 31.700 -0.038 0.000 0.855 217 I N 3.308 123.853 120.570 -0.042 0.000 2.103 217 I HA -0.293 3.913 4.170 0.060 0.000 0.241 217 I C -0.587 175.499 176.117 -0.051 0.000 1.036 217 I CA 2.410 63.684 61.300 -0.044 0.000 1.300 217 I CB -2.103 35.869 38.000 -0.046 0.000 1.010 217 I HN 0.392 nan 8.210 nan 0.000 0.406 218 P HA -0.138 nan 4.420 nan 0.000 0.215 218 P C 1.903 179.161 177.300 -0.070 0.000 1.157 218 P CA 1.382 64.437 63.100 -0.074 0.000 0.874 218 P CB -0.000 31.646 31.700 -0.090 0.000 0.790 219 V N -0.184 119.697 119.914 -0.053 0.000 2.453 219 V HA -0.183 3.973 4.120 0.060 0.000 0.247 219 V C 2.639 178.707 176.094 -0.044 0.000 1.048 219 V CA 1.615 63.890 62.300 -0.042 0.000 1.049 219 V CB -1.057 30.760 31.823 -0.010 0.000 0.672 219 V HN 0.071 nan 8.190 nan 0.000 0.457 220 R N 0.051 120.528 120.500 -0.039 0.000 2.096 220 R HA -0.112 4.264 4.340 0.060 0.000 0.235 220 R C 2.255 178.521 176.300 -0.057 0.000 1.127 220 R CA 1.513 57.590 56.100 -0.039 0.000 0.968 220 R CB -0.229 30.054 30.300 -0.028 0.000 0.861 220 R HN 0.450 nan 8.270 nan 0.000 0.440 221 L N 0.148 121.335 121.223 -0.059 0.000 2.056 221 L HA -0.086 4.290 4.340 0.060 0.000 0.207 221 L C 2.742 179.564 176.870 -0.080 0.000 1.078 221 L CA 1.204 56.005 54.840 -0.065 0.000 0.749 221 L CB -0.548 41.475 42.059 -0.060 0.000 0.901 221 L HN 0.298 nan 8.230 nan 0.000 0.433 222 A N -0.042 122.729 122.820 -0.082 0.000 1.902 222 A HA -0.284 4.072 4.320 0.060 0.000 0.217 222 A C 1.963 179.470 177.584 -0.128 0.000 1.181 222 A CA 2.092 54.076 52.037 -0.088 0.000 0.623 222 A CB -0.628 18.325 19.000 -0.079 0.000 0.818 222 A HN 0.422 nan 8.150 nan 0.000 0.443 223 D N 0.026 120.334 120.400 -0.153 0.000 2.104 223 D HA -0.142 4.534 4.640 0.060 0.000 0.194 223 D C 1.824 177.848 176.300 -0.459 0.000 0.994 223 D CA 1.431 55.254 54.000 -0.294 0.000 0.830 223 D CB -0.278 40.402 40.800 -0.201 0.000 0.959 223 D HN 0.410 nan 8.370 nan 0.000 0.452 224 L N -0.105 120.976 121.223 -0.237 0.000 2.131 224 L HA -0.124 4.252 4.340 0.060 0.000 0.210 224 L C 2.440 179.241 176.870 -0.115 0.000 1.092 224 L CA 1.129 55.885 54.840 -0.140 0.000 0.759 224 L CB -0.379 41.644 42.059 -0.060 0.000 0.903 224 L HN 0.085 nan 8.230 nan 0.000 0.435 225 E N 0.151 120.277 120.200 -0.123 0.000 2.072 225 E HA -0.175 4.211 4.350 0.060 0.000 0.190 225 E C 2.143 178.683 176.600 -0.100 0.000 0.982 225 E CA 1.752 58.092 56.400 -0.101 0.000 0.803 225 E CB -0.056 29.594 29.700 -0.083 0.000 0.755 225 E HN 0.486 nan 8.360 nan 0.000 0.453 226 T N -2.411 112.074 114.554 -0.115 0.000 2.833 226 T HA -0.166 4.220 4.350 0.060 0.000 0.269 226 T C 1.630 176.351 174.700 0.036 0.000 1.054 226 T CA 1.653 63.722 62.100 -0.053 0.000 1.135 226 T CB -0.658 68.176 68.868 -0.057 0.000 0.869 226 T HN 0.362 nan 8.240 nan 0.000 0.466 227 H N -0.276 118.774 119.070 -0.033 0.000 2.363 227 H HA 0.151 4.743 4.556 0.060 0.000 0.301 227 H C 2.600 177.874 175.328 -0.090 0.000 1.074 227 H CA 0.865 56.888 56.048 -0.042 0.000 1.354 227 H CB -0.015 29.736 29.762 -0.019 0.000 1.397 227 H HN 0.219 nan 8.280 nan 0.000 0.516 228 V N 1.068 120.998 119.914 0.026 0.000 2.427 228 V HA -0.181 3.974 4.120 0.060 0.000 0.248 228 V C 2.049 178.058 176.094 -0.142 0.000 1.051 228 V CA 1.325 63.590 62.300 -0.060 0.000 1.048 228 V CB -0.385 31.390 31.823 -0.079 0.000 0.666 228 V HN 0.345 nan 8.190 nan 0.000 0.456 229 L N -0.148 120.959 121.223 -0.194 0.000 2.056 229 L HA -0.115 4.260 4.340 0.060 0.000 0.207 229 L C 2.764 179.431 176.870 -0.339 0.000 1.078 229 L CA 2.041 56.668 54.840 -0.356 0.000 0.749 229 L CB -0.572 41.285 42.059 -0.336 0.000 0.901 229 L HN 0.323 nan 8.230 nan 0.000 0.433 230 R N -0.286 120.086 120.500 -0.214 0.000 2.073 230 R HA -0.164 4.212 4.340 0.060 0.000 0.234 230 R C 2.134 178.145 176.300 -0.482 0.000 1.134 230 R CA 2.068 57.906 56.100 -0.436 0.000 0.952 230 R CB -0.307 29.832 30.300 -0.270 0.000 0.850 230 R HN 0.221 nan 8.270 nan 0.000 0.433 231 T N 0.705 115.094 114.554 -0.274 0.000 2.788 231 T HA -0.166 4.220 4.350 0.060 0.000 0.268 231 T C 1.295 175.853 174.700 -0.238 0.000 1.044 231 T CA 1.484 63.444 62.100 -0.233 0.000 1.139 231 T CB -0.351 68.437 68.868 -0.134 0.000 0.867 231 T HN 0.312 nan 8.240 nan 0.000 0.454 232 F N 0.945 120.662 119.950 -0.389 0.000 2.075 232 F HA -0.132 4.431 4.527 0.060 0.000 0.297 232 F C 2.002 177.578 175.800 -0.374 0.000 1.113 232 F CA 1.170 58.929 58.000 -0.402 0.000 1.218 232 F CB -0.374 38.314 39.000 -0.521 0.000 0.984 232 F HN 0.093 nan 8.300 nan 0.000 0.472 233 Y N 1.023 121.183 120.300 -0.234 0.000 2.181 233 Y HA -0.234 4.352 4.550 0.059 0.000 0.288 233 Y C 2.613 178.265 175.900 -0.414 0.000 1.146 233 Y CA 1.661 59.570 58.100 -0.318 0.000 1.164 233 Y CB -1.301 36.989 38.460 -0.284 0.000 0.982 233 Y HN 0.222 nan 8.280 nan 0.000 0.515 234 Q N 0.304 119.868 119.800 -0.394 0.000 2.020 234 Q HA -0.199 4.177 4.340 0.060 0.000 0.202 234 Q C 1.914 177.592 176.000 -0.538 0.000 0.982 234 Q CA 1.670 57.236 55.803 -0.396 0.000 0.838 234 Q CB -0.257 28.238 28.738 -0.405 0.000 0.899 234 Q HN 0.451 nan 8.270 nan 0.000 0.423 235 K N 0.339 120.452 120.400 -0.479 0.000 2.504 235 K HA -0.025 4.331 4.320 0.060 0.000 0.195 235 K C 0.382 176.704 176.600 -0.463 0.000 1.036 235 K CA 0.562 56.561 56.287 -0.480 0.000 0.984 235 K CB 0.035 32.337 32.500 -0.329 0.000 0.788 235 K HN 0.249 nan 8.250 nan 0.000 0.488 236 N N 0.842 119.267 118.700 -0.458 0.000 2.416 236 N HA 0.033 4.809 4.740 0.060 0.000 0.267 236 N C -0.422 175.043 175.510 -0.076 0.000 1.294 236 N CA -0.301 52.556 53.050 -0.322 0.000 0.891 236 N CB 0.458 38.583 38.487 -0.604 0.000 1.238 236 N HN 0.356 nan 8.380 nan 0.000 0.508 237 H N 0.000 119.008 119.070 -0.104 0.000 2.539 237 H HA 0.000 4.592 4.556 0.060 0.000 0.296 237 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 237 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496