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 1l8h_1_F DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.891 176.870 0.034 0.000 1.165 14 L CA 0.000 54.853 54.840 0.021 0.000 0.813 14 L CB 0.000 42.075 42.059 0.026 0.000 0.961 15 L N 0.453 121.697 121.223 0.036 0.000 2.303 15 L HA 0.482 4.822 4.340 0.000 0.000 0.266 15 L C -0.684 176.241 176.870 0.091 0.000 1.011 15 L CA -0.516 54.358 54.840 0.057 0.000 0.818 15 L CB 1.784 43.861 42.059 0.030 0.000 1.326 15 L HN 0.560 nan 8.230 nan 0.000 0.435 16 Y N 0.525 120.822 120.300 -0.004 0.000 2.335 16 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 16 Y C 0.037 175.935 175.900 -0.005 0.000 1.094 16 Y CA 0.420 58.518 58.100 -0.004 0.000 1.253 16 Y CB 1.086 39.544 38.460 -0.004 0.000 1.203 16 Y HN 0.608 nan 8.280 nan 0.000 0.508 17 T N 6.084 120.131 114.554 -0.845 0.000 3.097 17 T HA 0.276 4.626 4.350 0.000 0.000 0.332 17 T C 0.064 174.342 174.700 -0.703 0.000 1.269 17 T CA -0.837 60.837 62.100 -0.710 0.000 1.076 17 T CB 1.046 69.739 68.868 -0.292 0.000 1.209 17 T HN 0.853 nan 8.240 nan 0.000 0.474 18 R N 2.305 122.477 120.500 -0.545 0.000 2.357 18 R HA 0.062 4.403 4.340 0.000 0.000 0.202 18 R C 0.768 176.988 176.300 -0.132 0.000 1.047 18 R CA -0.071 55.881 56.100 -0.247 0.000 1.034 18 R CB -0.142 30.082 30.300 -0.126 0.000 0.875 18 R HN 0.371 nan 8.270 nan 0.000 0.473 19 N N 2.954 121.563 118.700 -0.152 0.000 2.416 19 N HA -0.089 4.651 4.740 0.000 0.000 0.271 19 N C -0.178 175.301 175.510 -0.052 0.000 1.245 19 N CA 0.284 53.282 53.050 -0.087 0.000 0.940 19 N CB 0.522 38.957 38.487 -0.087 0.000 1.175 19 N HN 0.208 nan 8.380 nan 0.000 0.483 20 D N 2.631 123.013 120.400 -0.030 0.000 2.826 20 D HA -0.046 4.594 4.640 0.000 0.000 0.247 20 D C 0.099 176.394 176.300 -0.008 0.000 1.238 20 D CA -0.261 53.733 54.000 -0.009 0.000 0.894 20 D CB -0.566 40.233 40.800 -0.002 0.000 1.100 20 D HN 0.118 nan 8.370 nan 0.000 0.453 21 V N -1.578 118.328 119.914 -0.013 0.000 2.483 21 V HA 0.447 4.567 4.120 0.000 0.000 0.295 21 V C 0.583 176.675 176.094 -0.004 0.000 1.035 21 V CA -1.207 61.087 62.300 -0.010 0.000 0.896 21 V CB 0.991 32.804 31.823 -0.016 0.000 0.986 21 V HN 0.259 nan 8.190 nan 0.000 0.447 22 S N 1.551 117.250 115.700 -0.001 0.000 2.642 22 S HA -0.076 4.394 4.470 0.000 0.000 0.308 22 S C 0.556 175.158 174.600 0.003 0.000 1.255 22 S CA 0.507 58.709 58.200 0.003 0.000 1.057 22 S CB -0.053 63.148 63.200 0.001 0.000 0.785 22 S HN 0.865 nan 8.310 nan 0.000 0.500 23 D N 2.423 122.828 120.400 0.009 0.000 2.265 23 D HA -0.094 4.546 4.640 0.000 0.000 0.208 23 D C 1.956 178.259 176.300 0.005 0.000 0.977 23 D CA 1.487 55.493 54.000 0.010 0.000 0.871 23 D CB -0.294 40.516 40.800 0.017 0.000 0.925 23 D HN 0.616 nan 8.370 nan 0.000 0.485 24 S N 0.196 115.898 115.700 0.003 0.000 2.363 24 S HA -0.222 4.248 4.470 0.000 0.000 0.218 24 S C 1.837 176.436 174.600 -0.002 0.000 1.035 24 S CA 1.312 59.513 58.200 0.001 0.000 1.043 24 S CB -0.173 63.027 63.200 0.000 0.000 0.986 24 S HN 0.217 nan 8.310 nan 0.000 0.423 25 E N 0.605 120.802 120.200 -0.004 0.000 2.110 25 E HA -0.116 4.234 4.350 0.000 0.000 0.193 25 E C 2.355 178.949 176.600 -0.010 0.000 0.988 25 E CA 0.961 57.356 56.400 -0.008 0.000 0.804 25 E CB -0.079 29.615 29.700 -0.010 0.000 0.745 25 E HN 0.480 nan 8.360 nan 0.000 0.458 26 K N 0.933 121.327 120.400 -0.009 0.000 2.000 26 K HA -0.248 4.072 4.320 0.000 0.000 0.218 26 K C 2.246 178.840 176.600 -0.010 0.000 1.053 26 K CA 1.652 57.932 56.287 -0.011 0.000 0.946 26 K CB -0.214 32.281 32.500 -0.008 0.000 0.723 26 K HN -0.056 nan 8.250 nan 0.000 0.446 27 K N 0.565 120.962 120.400 -0.005 0.000 2.103 27 K HA -0.157 4.163 4.320 0.000 0.000 0.207 27 K C 2.087 178.683 176.600 -0.007 0.000 1.048 27 K CA 1.260 57.544 56.287 -0.004 0.000 0.930 27 K CB -0.109 32.391 32.500 -0.000 0.000 0.716 27 K HN 0.199 nan 8.250 nan 0.000 0.444 28 A N 0.611 123.427 122.820 -0.007 0.000 1.865 28 A HA -0.166 4.154 4.320 0.000 0.000 0.217 28 A C 2.224 179.801 177.584 -0.012 0.000 1.191 28 A CA 2.292 54.324 52.037 -0.008 0.000 0.623 28 A CB -1.163 17.832 19.000 -0.008 0.000 0.826 28 A HN 0.445 nan 8.150 nan 0.000 0.444 29 T N -0.145 114.400 114.554 -0.015 0.000 2.674 29 T HA -0.132 4.218 4.350 0.000 0.000 0.265 29 T C 1.877 176.563 174.700 -0.023 0.000 1.039 29 T CA 1.680 63.768 62.100 -0.021 0.000 1.150 29 T CB -0.626 68.228 68.868 -0.023 0.000 0.864 29 T HN 0.151 nan 8.240 nan 0.000 0.427 30 V N 2.104 122.005 119.914 -0.021 0.000 2.428 30 V HA -0.221 3.899 4.120 0.000 0.000 0.255 30 V C 2.605 178.688 176.094 -0.018 0.000 1.080 30 V CA 1.692 63.979 62.300 -0.021 0.000 1.083 30 V CB -0.644 31.170 31.823 -0.015 0.000 0.665 30 V HN 0.487 nan 8.190 nan 0.000 0.461 31 E N -0.346 119.846 120.200 -0.014 0.000 2.028 31 E HA -0.156 4.194 4.350 0.000 0.000 0.190 31 E C 2.159 178.751 176.600 -0.013 0.000 0.984 31 E CA 0.991 57.385 56.400 -0.011 0.000 0.800 31 E CB -0.540 29.155 29.700 -0.007 0.000 0.758 31 E HN 0.489 nan 8.360 nan 0.000 0.448 32 L N 1.071 122.284 121.223 -0.017 0.000 2.012 32 L HA -0.163 4.177 4.340 0.000 0.000 0.210 32 L C 2.189 179.041 176.870 -0.030 0.000 1.073 32 L CA 1.408 56.236 54.840 -0.020 0.000 0.748 32 L CB -0.792 41.254 42.059 -0.022 0.000 0.891 32 L HN 0.038 nan 8.230 nan 0.000 0.431 33 L N 0.117 121.316 121.223 -0.040 0.000 1.961 33 L HA -0.213 4.127 4.340 0.000 0.000 0.210 33 L C 2.469 179.306 176.870 -0.055 0.000 1.072 33 L CA 1.746 56.550 54.840 -0.061 0.000 0.749 33 L CB -1.525 40.499 42.059 -0.059 0.000 0.889 33 L HN 0.401 nan 8.230 nan 0.000 0.432 34 N N -0.485 118.194 118.700 -0.036 0.000 2.258 34 N HA -0.238 4.502 4.740 0.000 0.000 0.187 34 N C 2.038 177.542 175.510 -0.011 0.000 1.012 34 N CA 0.977 54.013 53.050 -0.023 0.000 0.870 34 N CB -0.069 38.410 38.487 -0.014 0.000 0.977 34 N HN 0.301 nan 8.380 nan 0.000 0.434 35 R N 0.677 121.173 120.500 -0.008 0.000 2.073 35 R HA -0.092 4.248 4.340 0.000 0.000 0.234 35 R C 1.934 178.251 176.300 0.029 0.000 1.134 35 R CA 1.194 57.299 56.100 0.010 0.000 0.952 35 R CB 0.077 30.381 30.300 0.007 0.000 0.850 35 R HN 0.206 nan 8.270 nan 0.000 0.433 36 Q N 0.091 119.897 119.800 0.010 0.000 2.050 36 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 36 Q C 2.300 178.327 176.000 0.045 0.000 0.980 36 Q CA 1.470 57.295 55.803 0.037 0.000 0.840 36 Q CB -0.493 28.175 28.738 -0.117 0.000 0.898 36 Q HN 0.240 nan 8.270 nan 0.000 0.424 37 V N 2.008 121.891 119.914 -0.053 0.000 2.250 37 V HA -0.302 3.819 4.120 0.000 0.000 0.250 37 V C 2.432 178.570 176.094 0.073 0.000 1.060 37 V CA 1.759 64.044 62.300 -0.025 0.000 1.030 37 V CB -0.773 31.030 31.823 -0.033 0.000 0.643 37 V HN 0.265 nan 8.190 nan 0.000 0.445 38 I N -0.151 120.454 120.570 0.058 0.000 2.118 38 I HA -0.355 3.815 4.170 0.000 0.000 0.241 38 I C 2.567 178.737 176.117 0.088 0.000 1.070 38 I CA 2.326 63.663 61.300 0.062 0.000 1.327 38 I CB -1.485 36.541 38.000 0.043 0.000 1.034 38 I HN 0.492 nan 8.210 nan 0.000 0.405 39 Q N 0.368 120.238 119.800 0.115 0.000 2.061 39 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 39 Q C 2.403 178.464 176.000 0.101 0.000 0.984 39 Q CA 1.977 57.842 55.803 0.103 0.000 0.846 39 Q CB -0.157 28.659 28.738 0.130 0.000 0.902 39 Q HN 0.328 nan 8.270 nan 0.000 0.421 40 F N 0.571 120.490 119.950 -0.052 0.000 2.075 40 F HA -0.182 4.345 4.527 0.000 0.000 0.297 40 F C 2.178 177.952 175.800 -0.042 0.000 1.113 40 F CA 1.135 59.101 58.000 -0.057 0.000 1.218 40 F CB -0.466 38.517 39.000 -0.028 0.000 0.984 40 F HN 0.103 nan 8.300 nan 0.000 0.472 41 I N -0.085 120.596 120.570 0.185 0.000 2.113 41 I HA -0.377 3.793 4.170 0.000 0.000 0.242 41 I C 2.281 178.424 176.117 0.042 0.000 1.064 41 I CA 1.997 63.354 61.300 0.095 0.000 1.320 41 I CB -0.545 37.498 38.000 0.073 0.000 1.028 41 I HN 0.133 nan 8.210 nan 0.000 0.406 42 D N 0.944 121.362 120.400 0.030 0.000 2.087 42 D HA -0.218 4.423 4.640 0.000 0.000 0.192 42 D C 2.043 178.315 176.300 -0.046 0.000 0.993 42 D CA 1.223 55.225 54.000 0.003 0.000 0.828 42 D CB -0.196 40.611 40.800 0.011 0.000 0.968 42 D HN 0.138 nan 8.370 nan 0.000 0.448 43 L N 0.576 121.732 121.223 -0.111 0.000 2.137 43 L HA -0.230 4.110 4.340 0.000 0.000 0.213 43 L C 2.313 179.077 176.870 -0.177 0.000 1.085 43 L CA 2.526 57.231 54.840 -0.224 0.000 0.760 43 L CB -1.061 40.720 42.059 -0.464 0.000 0.893 43 L HN 0.245 nan 8.230 nan 0.000 0.434 44 S N -1.102 114.535 115.700 -0.106 0.000 2.355 44 S HA -0.182 4.289 4.470 0.000 0.000 0.222 44 S C 1.966 176.511 174.600 -0.092 0.000 1.031 44 S CA 1.413 59.575 58.200 -0.064 0.000 0.993 44 S CB -0.980 62.217 63.200 -0.005 0.000 0.859 44 S HN 0.405 nan 8.310 nan 0.000 0.453 45 L N 1.405 122.590 121.223 -0.063 0.000 2.131 45 L HA -0.010 4.330 4.340 0.000 0.000 0.210 45 L C 2.523 179.321 176.870 -0.120 0.000 1.092 45 L CA 0.932 55.734 54.840 -0.062 0.000 0.759 45 L CB -0.754 41.312 42.059 0.012 0.000 0.903 45 L HN 0.297 nan 8.230 nan 0.000 0.435 46 I N -0.455 120.039 120.570 -0.126 0.000 2.226 46 I HA -0.245 3.925 4.170 0.000 0.000 0.245 46 I C 2.430 178.345 176.117 -0.337 0.000 1.100 46 I CA 1.661 62.824 61.300 -0.229 0.000 1.374 46 I CB -1.770 36.141 38.000 -0.147 0.000 1.057 46 I HN 0.303 nan 8.210 nan 0.000 0.413 47 T N 0.980 115.418 114.554 -0.194 0.000 2.708 47 T HA -0.151 4.199 4.350 0.000 0.000 0.266 47 T C 1.991 176.494 174.700 -0.328 0.000 1.037 47 T CA 1.052 63.056 62.100 -0.160 0.000 1.146 47 T CB -0.097 68.756 68.868 -0.024 0.000 0.865 47 T HN 0.145 nan 8.240 nan 0.000 0.435 48 K N 0.867 120.992 120.400 -0.458 0.000 2.097 48 K HA -0.065 4.255 4.320 0.000 0.000 0.206 48 K C 2.487 178.549 176.600 -0.896 0.000 1.049 48 K CA 1.196 56.943 56.287 -0.899 0.000 0.933 48 K CB -0.422 31.439 32.500 -1.064 0.000 0.717 48 K HN 0.294 nan 8.250 nan 0.000 0.442 49 Q N 0.754 120.307 119.800 -0.411 0.000 2.002 49 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 49 Q C 1.877 177.823 176.000 -0.091 0.000 0.988 49 Q CA 2.310 58.079 55.803 -0.057 0.000 0.843 49 Q CB -0.517 28.177 28.738 -0.073 0.000 0.908 49 Q HN 0.239 nan 8.270 nan 0.000 0.420 50 A N -0.343 122.282 122.820 -0.324 0.000 1.851 50 A HA -0.272 4.049 4.320 0.000 0.000 0.216 50 A C 2.046 179.463 177.584 -0.278 0.000 1.195 50 A CA 2.089 53.916 52.037 -0.349 0.000 0.622 50 A CB -1.439 17.402 19.000 -0.265 0.000 0.831 50 A HN 0.748 nan 8.150 nan 0.000 0.444 51 H N -1.355 117.520 119.070 -0.325 0.000 2.260 51 H HA -0.271 4.284 4.556 -0.001 0.000 0.288 51 H C 1.908 177.282 175.328 0.076 0.000 1.094 51 H CA 2.892 58.782 56.048 -0.263 0.000 1.197 51 H CB -0.406 29.018 29.762 -0.563 0.000 1.346 51 H HN 0.626 nan 8.280 nan 0.000 0.486 52 W N 0.766 122.068 121.300 0.004 0.000 2.333 52 W HA -0.071 4.588 4.660 -0.000 0.000 0.316 52 W C 0.979 177.517 176.519 0.032 0.000 1.215 52 W CA 1.026 58.380 57.345 0.015 0.000 1.278 52 W CB -0.942 28.566 29.460 0.080 0.000 1.154 52 W HN 0.325 nan 8.180 nan 0.000 0.486 53 N N 0.797 119.664 118.700 0.279 0.000 2.994 53 N HA 0.115 4.855 4.740 0.000 0.000 0.306 53 N C -0.276 175.338 175.510 0.173 0.000 1.348 53 N CA 0.241 53.435 53.050 0.240 0.000 1.109 53 N CB -0.368 38.287 38.487 0.279 0.000 1.415 53 N HN 0.204 nan 8.380 nan 0.000 0.529 54 M N -1.352 118.331 119.600 0.138 0.000 2.263 54 M HA 0.552 5.032 4.480 0.000 0.000 0.295 54 M C -0.853 175.568 176.300 0.202 0.000 1.028 54 M CA -0.742 54.668 55.300 0.183 0.000 0.921 54 M CB 2.541 35.177 32.600 0.060 0.000 1.601 54 M HN -0.204 nan 8.290 nan 0.000 0.440 55 R N 1.425 122.021 120.500 0.160 0.000 2.912 55 R HA 1.018 5.358 4.340 0.000 0.000 0.262 55 R C -0.174 176.175 176.300 0.081 0.000 1.057 55 R CA -0.399 55.685 56.100 -0.026 0.000 0.981 55 R CB 2.286 32.532 30.300 -0.091 0.000 1.201 55 R HN 1.127 nan 8.270 nan 0.000 0.484 56 G N -0.170 108.647 108.800 0.028 0.000 2.318 56 G HA2 0.209 4.169 3.960 0.000 0.000 0.367 56 G HA3 0.209 4.169 3.960 0.000 0.000 0.367 56 G C -1.442 173.516 174.900 0.097 0.000 1.260 56 G CA -0.538 44.603 45.100 0.069 0.000 1.055 56 G HN 0.719 nan 8.290 nan 0.000 0.484 57 A N -0.499 122.369 122.820 0.080 0.000 2.371 57 A HA 0.640 4.960 4.320 0.000 0.000 0.257 57 A C 1.156 178.789 177.584 0.083 0.000 1.089 57 A CA 1.363 53.442 52.037 0.070 0.000 0.794 57 A CB 0.199 19.223 19.000 0.041 0.000 1.029 57 A HN 2.530 nan 8.150 nan 0.000 0.488 58 N N -0.608 118.131 118.700 0.064 0.000 2.741 58 N HA -0.259 4.481 4.740 0.000 0.000 0.251 58 N C 0.116 175.644 175.510 0.030 0.000 1.112 58 N CA 1.512 54.576 53.050 0.023 0.000 0.750 58 N CB -1.874 36.607 38.487 -0.010 0.000 1.119 58 N HN 0.822 nan 8.380 nan 0.000 0.561 59 F N 0.424 120.362 119.950 -0.020 0.000 2.026 59 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 59 F C 2.069 177.867 175.800 -0.003 0.000 1.133 59 F CA 1.877 59.867 58.000 -0.018 0.000 1.188 59 F CB -0.668 38.306 39.000 -0.043 0.000 0.968 59 F HN 0.182 nan 8.300 nan 0.000 0.476 60 I N 1.375 121.591 120.570 -0.590 0.000 2.118 60 I HA -0.275 3.895 4.170 0.000 0.000 0.241 60 I C 2.521 178.402 176.117 -0.394 0.000 1.070 60 I CA 1.751 62.661 61.300 -0.649 0.000 1.327 60 I CB -1.318 36.605 38.000 -0.128 0.000 1.034 60 I HN 0.339 nan 8.210 nan 0.000 0.405 61 A N -0.546 122.128 122.820 -0.245 0.000 1.873 61 A HA -0.207 4.113 4.320 0.000 0.000 0.218 61 A C 2.414 179.845 177.584 -0.256 0.000 1.193 61 A CA 2.565 54.475 52.037 -0.212 0.000 0.629 61 A CB -1.367 17.532 19.000 -0.168 0.000 0.826 61 A HN 0.337 nan 8.150 nan 0.000 0.447 62 V N -0.299 119.467 119.914 -0.246 0.000 2.358 62 V HA -0.251 3.869 4.120 0.000 0.000 0.246 62 V C 2.471 178.410 176.094 -0.257 0.000 1.047 62 V CA 2.042 64.203 62.300 -0.232 0.000 1.035 62 V CB -1.006 30.735 31.823 -0.136 0.000 0.658 62 V HN 0.807 nan 8.190 nan 0.000 0.452 63 H N 0.626 119.419 119.070 -0.462 0.000 2.319 63 H HA -0.216 4.340 4.556 -0.001 0.000 0.297 63 H C 2.315 177.535 175.328 -0.181 0.000 1.097 63 H CA 2.405 58.186 56.048 -0.445 0.000 1.285 63 H CB 0.224 29.351 29.762 -1.058 0.000 1.368 63 H HN 0.569 nan 8.280 nan 0.000 0.495 64 E N 0.305 120.333 120.200 -0.287 0.000 2.046 64 E HA -0.167 4.183 4.350 0.000 0.000 0.190 64 E C 2.551 178.914 176.600 -0.394 0.000 0.982 64 E CA 0.761 56.987 56.400 -0.289 0.000 0.800 64 E CB -0.177 29.405 29.700 -0.196 0.000 0.756 64 E HN 0.466 nan 8.360 nan 0.000 0.449 65 M N 0.935 120.282 119.600 -0.422 0.000 2.108 65 M HA -0.252 4.228 4.480 0.000 0.000 0.257 65 M C 1.950 177.643 176.300 -1.012 0.000 1.071 65 M CA 1.477 56.407 55.300 -0.618 0.000 1.093 65 M CB -0.030 32.249 32.600 -0.536 0.000 1.345 65 M HN 0.087 nan 8.290 nan 0.000 0.403 66 L N 0.889 121.656 121.223 -0.760 0.000 2.012 66 L HA -0.254 4.086 4.340 0.000 0.000 0.210 66 L C 2.302 178.794 176.870 -0.630 0.000 1.073 66 L CA 2.026 56.457 54.840 -0.682 0.000 0.748 66 L CB -1.528 40.326 42.059 -0.341 0.000 0.891 66 L HN 0.409 nan 8.230 nan 0.000 0.431 67 D N -0.599 119.408 120.400 -0.654 0.000 2.158 67 D HA -0.185 4.455 4.640 0.000 0.000 0.197 67 D C 2.078 178.127 176.300 -0.418 0.000 0.995 67 D CA 1.422 55.046 54.000 -0.626 0.000 0.846 67 D CB -0.033 40.392 40.800 -0.625 0.000 0.941 67 D HN 0.393 nan 8.370 nan 0.000 0.456 68 G N -0.278 108.244 108.800 -0.463 0.000 2.440 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 68 G C 1.480 176.251 174.900 -0.216 0.000 1.154 68 G CA 0.512 45.412 45.100 -0.333 0.000 0.767 68 G HN 0.197 nan 8.290 nan 0.000 0.552 69 F N 0.874 120.581 119.950 -0.406 0.000 2.075 69 F HA 0.046 4.573 4.527 0.001 0.000 0.297 69 F C 2.629 178.365 175.800 -0.106 0.000 1.113 69 F CA 0.884 58.592 58.000 -0.486 0.000 1.218 69 F CB -1.125 37.554 39.000 -0.535 0.000 0.984 69 F HN 0.057 nan 8.300 nan 0.000 0.472 70 R N 0.287 120.813 120.500 0.042 0.000 2.134 70 R HA -0.222 4.118 4.340 0.000 0.000 0.248 70 R C 2.003 178.328 176.300 0.041 0.000 1.143 70 R CA 2.481 58.582 56.100 0.001 0.000 0.957 70 R CB -0.743 29.462 30.300 -0.158 0.000 0.867 70 R HN 0.292 nan 8.270 nan 0.000 0.441 71 T N 0.513 115.072 114.554 0.008 0.000 2.708 71 T HA -0.124 4.226 4.350 0.000 0.000 0.266 71 T C 1.871 176.632 174.700 0.102 0.000 1.037 71 T CA 1.500 63.617 62.100 0.029 0.000 1.146 71 T CB -0.374 68.490 68.868 -0.006 0.000 0.865 71 T HN 0.486 nan 8.240 nan 0.000 0.435 72 A N 1.299 124.239 122.820 0.200 0.000 1.908 72 A HA -0.032 4.288 4.320 0.000 0.000 0.218 72 A C 2.209 180.013 177.584 0.366 0.000 1.181 72 A CA 1.196 53.417 52.037 0.308 0.000 0.627 72 A CB -0.868 18.516 19.000 0.639 0.000 0.818 72 A HN 0.310 nan 8.150 nan 0.000 0.445 73 L N 0.261 121.727 121.223 0.405 0.000 1.956 73 L HA -0.222 4.118 4.340 0.000 0.000 0.216 73 L C 2.477 179.540 176.870 0.322 0.000 1.073 73 L CA 1.716 56.799 54.840 0.405 0.000 0.762 73 L CB -0.872 41.331 42.059 0.239 0.000 0.889 73 L HN 0.374 nan 8.230 nan 0.000 0.433 74 I N -1.074 119.604 120.570 0.179 0.000 2.145 74 I HA -0.450 3.720 4.170 0.000 0.000 0.244 74 I C 2.870 179.027 176.117 0.068 0.000 1.075 74 I CA 1.691 63.056 61.300 0.108 0.000 1.332 74 I CB -1.739 36.295 38.000 0.056 0.000 1.033 74 I HN 0.497 nan 8.210 nan 0.000 0.410 75 C N 1.201 120.516 119.300 0.026 0.000 2.418 75 C HA -0.230 4.230 4.460 0.000 0.000 0.280 75 C C 2.939 177.863 174.990 -0.109 0.000 1.223 75 C CA 1.175 60.144 59.018 -0.080 0.000 1.736 75 C CB -1.187 26.449 27.740 -0.173 0.000 2.056 75 C HN 0.478 nan 8.230 nan 0.000 0.459 76 H N 0.347 119.439 119.070 0.036 0.000 2.265 76 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 76 H C 2.330 177.549 175.328 -0.181 0.000 1.084 76 H CA 2.041 58.051 56.048 -0.063 0.000 1.261 76 H CB -1.264 28.489 29.762 -0.015 0.000 1.360 76 H HN 0.599 nan 8.280 nan 0.000 0.487 77 L N 0.587 121.802 121.223 -0.014 0.000 2.040 77 L HA -0.332 4.008 4.340 0.000 0.000 0.228 77 L C 2.629 179.446 176.870 -0.088 0.000 1.092 77 L CA 2.244 57.017 54.840 -0.111 0.000 0.805 77 L CB -0.577 41.541 42.059 0.098 0.000 0.905 77 L HN 0.284 nan 8.230 nan 0.000 0.443 78 A N -1.255 121.543 122.820 -0.036 0.000 1.933 78 A HA -0.197 4.123 4.320 0.000 0.000 0.218 78 A C 2.173 179.725 177.584 -0.053 0.000 1.175 78 A CA 2.222 54.237 52.037 -0.037 0.000 0.628 78 A CB -1.075 17.911 19.000 -0.023 0.000 0.814 78 A HN 0.616 nan 8.150 nan 0.000 0.444 79 T N 0.148 114.665 114.554 -0.062 0.000 2.746 79 T HA -0.162 4.188 4.350 0.000 0.000 0.267 79 T C 1.932 176.589 174.700 -0.071 0.000 1.039 79 T CA 1.840 63.904 62.100 -0.060 0.000 1.142 79 T CB -0.314 68.523 68.868 -0.051 0.000 0.866 79 T HN 0.476 nan 8.240 nan 0.000 0.444 80 M N 0.835 120.371 119.600 -0.107 0.000 2.077 80 M HA 0.008 4.488 4.480 0.000 0.000 0.261 80 M C 2.919 179.165 176.300 -0.090 0.000 1.070 80 M CA 1.497 56.722 55.300 -0.124 0.000 1.125 80 M CB -0.551 31.920 32.600 -0.215 0.000 1.339 80 M HN 0.294 nan 8.290 nan 0.000 0.409 81 A N 0.790 123.561 122.820 -0.083 0.000 1.903 81 A HA -0.239 4.081 4.320 0.000 0.000 0.219 81 A C 1.945 179.503 177.584 -0.044 0.000 1.191 81 A CA 2.168 54.172 52.037 -0.054 0.000 0.638 81 A CB -0.909 18.067 19.000 -0.040 0.000 0.823 81 A HN 0.590 nan 8.150 nan 0.000 0.451 82 E N -1.196 118.978 120.200 -0.044 0.000 2.077 82 E HA -0.235 4.115 4.350 0.000 0.000 0.193 82 E C 2.286 178.862 176.600 -0.040 0.000 0.989 82 E CA 1.190 57.568 56.400 -0.037 0.000 0.800 82 E CB -0.210 29.469 29.700 -0.035 0.000 0.746 82 E HN 0.464 nan 8.360 nan 0.000 0.452 83 R N 1.583 122.055 120.500 -0.046 0.000 2.096 83 R HA -0.173 4.167 4.340 0.000 0.000 0.240 83 R C 2.063 178.339 176.300 -0.041 0.000 1.139 83 R CA 1.924 57.997 56.100 -0.045 0.000 0.952 83 R CB -0.970 29.300 30.300 -0.051 0.000 0.854 83 R HN 0.169 nan 8.270 nan 0.000 0.436 84 A N -0.239 122.556 122.820 -0.042 0.000 1.859 84 A HA -0.167 4.153 4.320 0.000 0.000 0.217 84 A C 2.402 179.967 177.584 -0.031 0.000 1.198 84 A CA 2.251 54.267 52.037 -0.035 0.000 0.629 84 A CB -1.100 17.880 19.000 -0.034 0.000 0.830 84 A HN 0.191 nan 8.150 nan 0.000 0.446 85 V N 0.153 120.050 119.914 -0.030 0.000 2.380 85 V HA -0.377 3.744 4.120 0.000 0.000 0.251 85 V C 2.611 178.686 176.094 -0.033 0.000 1.063 85 V CA 2.418 64.702 62.300 -0.027 0.000 1.055 85 V CB -1.145 30.663 31.823 -0.024 0.000 0.657 85 V HN 0.670 nan 8.190 nan 0.000 0.455 86 Q N -0.452 119.325 119.800 -0.038 0.000 2.170 86 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 86 Q C 1.877 177.846 176.000 -0.051 0.000 0.976 86 Q CA 1.116 56.891 55.803 -0.046 0.000 0.858 86 Q CB -0.152 28.559 28.738 -0.044 0.000 0.907 86 Q HN 0.547 nan 8.270 nan 0.000 0.433 87 L N -0.454 120.744 121.223 -0.042 0.000 2.627 87 L HA 0.160 4.501 4.340 0.000 0.000 0.232 87 L C 0.976 177.826 176.870 -0.033 0.000 1.150 87 L CA 0.344 55.161 54.840 -0.039 0.000 0.917 87 L CB -0.160 41.880 42.059 -0.032 0.000 1.104 87 L HN 0.448 nan 8.230 nan 0.000 0.445 88 G N -0.522 108.257 108.800 -0.034 0.000 2.199 88 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 88 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 88 G C 0.660 175.554 174.900 -0.010 0.000 0.982 88 G CA -0.104 44.983 45.100 -0.021 0.000 0.632 88 G HN 0.517 nan 8.290 nan 0.000 0.529 89 G N -1.147 107.644 108.800 -0.014 0.000 2.570 89 G HA2 0.555 4.515 3.960 0.000 0.000 0.276 89 G HA3 0.555 4.515 3.960 0.000 0.000 0.276 89 G C -0.371 174.523 174.900 -0.009 0.000 1.346 89 G CA 0.308 45.402 45.100 -0.010 0.000 1.034 89 G HN 1.065 nan 8.290 nan 0.000 0.512 90 V N 0.478 120.388 119.914 -0.007 0.000 2.447 90 V HA 0.548 4.669 4.120 0.000 0.000 0.292 90 V C 0.492 176.582 176.094 -0.007 0.000 1.021 90 V CA -0.728 61.569 62.300 -0.005 0.000 0.850 90 V CB 0.999 32.822 31.823 -0.000 0.000 1.005 90 V HN 1.090 nan 8.190 nan 0.000 0.426 91 A N 6.815 129.629 122.820 -0.010 0.000 2.524 91 A HA 0.600 4.920 4.320 0.000 0.000 0.250 91 A C -0.334 177.248 177.584 -0.004 0.000 1.078 91 A CA 0.221 52.252 52.037 -0.011 0.000 0.761 91 A CB -0.065 18.927 19.000 -0.015 0.000 1.012 91 A HN 0.804 nan 8.150 nan 0.000 0.500 92 L N 2.884 124.106 121.223 -0.002 0.000 2.305 92 L HA 0.642 4.982 4.340 0.000 0.000 0.284 92 L C 0.890 177.766 176.870 0.009 0.000 1.013 92 L CA -0.116 54.727 54.840 0.005 0.000 0.819 92 L CB 1.905 43.968 42.059 0.006 0.000 1.227 92 L HN 0.845 nan 8.230 nan 0.000 0.417 93 G N 0.710 109.518 108.800 0.013 0.000 5.253 93 G HA2 0.142 4.102 3.960 0.000 0.000 0.238 93 G HA3 0.142 4.102 3.960 0.000 0.000 0.238 93 G C 0.086 175.000 174.900 0.023 0.000 0.867 93 G CA -0.090 45.021 45.100 0.020 0.000 0.717 93 G HN 0.520 nan 8.290 nan 0.000 0.405 94 T N -2.703 111.864 114.554 0.022 0.000 2.899 94 T HA 0.416 4.766 4.350 0.000 0.000 0.284 94 T C 1.664 176.381 174.700 0.028 0.000 1.004 94 T CA 0.455 62.569 62.100 0.024 0.000 1.043 94 T CB 1.656 70.537 68.868 0.020 0.000 1.013 94 T HN -0.101 nan 8.240 nan 0.000 0.518 95 T N 1.903 116.475 114.554 0.030 0.000 2.624 95 T HA -0.224 4.126 4.350 0.000 0.000 0.268 95 T C 2.297 177.015 174.700 0.031 0.000 1.041 95 T CA 1.916 64.037 62.100 0.034 0.000 1.159 95 T CB -0.453 68.437 68.868 0.036 0.000 0.863 95 T HN 0.794 nan 8.240 nan 0.000 0.434 96 Q N 1.211 121.027 119.800 0.027 0.000 2.062 96 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 96 Q C 2.528 178.542 176.000 0.023 0.000 0.996 96 Q CA 1.514 57.331 55.803 0.024 0.000 0.859 96 Q CB -1.593 27.157 28.738 0.021 0.000 0.920 96 Q HN 0.473 nan 8.270 nan 0.000 0.415 97 V N 1.719 121.646 119.914 0.022 0.000 2.332 97 V HA -0.242 3.878 4.120 0.000 0.000 0.248 97 V C 2.576 178.684 176.094 0.024 0.000 1.055 97 V CA 1.487 63.800 62.300 0.021 0.000 1.038 97 V CB -0.598 31.236 31.823 0.019 0.000 0.651 97 V HN 0.231 nan 8.190 nan 0.000 0.450 98 I N 0.862 121.449 120.570 0.028 0.000 2.072 98 I HA -0.241 3.929 4.170 0.000 0.000 0.235 98 I C 2.512 178.648 176.117 0.032 0.000 1.058 98 I CA 1.920 63.240 61.300 0.032 0.000 1.320 98 I CB -1.806 36.216 38.000 0.036 0.000 1.047 98 I HN 0.453 nan 8.210 nan 0.000 0.397 99 N N 0.875 119.595 118.700 0.033 0.000 2.184 99 N HA -0.226 4.514 4.740 0.000 0.000 0.190 99 N C 1.920 177.448 175.510 0.029 0.000 1.011 99 N CA 2.002 55.072 53.050 0.034 0.000 0.867 99 N CB 0.103 38.611 38.487 0.035 0.000 0.993 99 N HN 0.399 nan 8.380 nan 0.000 0.433 100 S N 0.485 116.200 115.700 0.026 0.000 2.311 100 S HA 0.010 4.480 4.470 0.000 0.000 0.209 100 S C 1.475 176.088 174.600 0.021 0.000 1.029 100 S CA 0.878 59.091 58.200 0.022 0.000 0.968 100 S CB -0.094 63.118 63.200 0.019 0.000 0.946 100 S HN 0.393 nan 8.310 nan 0.000 0.450 101 K N 1.339 121.752 120.400 0.021 0.000 2.505 101 K HA 0.104 4.424 4.320 0.000 0.000 0.192 101 K C 0.396 177.010 176.600 0.023 0.000 1.025 101 K CA 0.042 56.341 56.287 0.020 0.000 1.086 101 K CB -0.139 32.372 32.500 0.018 0.000 0.840 101 K HN 0.348 nan 8.250 nan 0.000 0.514 102 T N 3.397 117.966 114.554 0.025 0.000 2.793 102 T HA 0.056 4.406 4.350 0.000 0.000 0.289 102 T C -1.518 173.196 174.700 0.023 0.000 0.956 102 T CA -1.422 60.694 62.100 0.026 0.000 1.177 102 T CB 0.608 69.494 68.868 0.030 0.000 0.897 102 T HN 0.090 nan 8.240 nan 0.000 0.533 103 P HA 0.196 nan 4.420 nan 0.000 0.255 103 P C -0.354 176.955 177.300 0.015 0.000 1.301 103 P CA 0.068 63.177 63.100 0.015 0.000 0.817 103 P CB 0.074 31.781 31.700 0.013 0.000 1.259 104 L N -0.054 121.180 121.223 0.019 0.000 2.322 104 L HA 0.419 4.759 4.340 0.000 0.000 0.281 104 L C 0.741 177.637 176.870 0.043 0.000 1.014 104 L CA -1.198 53.659 54.840 0.027 0.000 0.815 104 L CB 2.005 44.077 42.059 0.021 0.000 1.247 104 L HN -0.194 nan 8.230 nan 0.000 0.421 105 K N 1.495 121.923 120.400 0.046 0.000 2.469 105 K HA 0.048 4.368 4.320 0.000 0.000 0.274 105 K C 0.346 176.989 176.600 0.071 0.000 0.983 105 K CA 0.009 56.323 56.287 0.045 0.000 0.974 105 K CB 0.810 33.328 32.500 0.030 0.000 0.913 105 K HN 0.581 nan 8.250 nan 0.000 0.493 106 S N 2.460 118.197 115.700 0.062 0.000 2.560 106 S HA -0.050 4.420 4.470 0.000 0.000 0.284 106 S C -0.858 173.808 174.600 0.109 0.000 1.327 106 S CA -0.352 57.901 58.200 0.089 0.000 1.055 106 S CB 0.147 63.385 63.200 0.064 0.000 0.868 106 S HN 0.452 nan 8.310 nan 0.000 0.506 107 Y N 4.985 125.312 120.300 0.046 0.000 2.316 107 Y HA 0.378 4.928 4.550 0.000 0.000 0.331 107 Y C -2.012 173.918 175.900 0.050 0.000 1.083 107 Y CA -2.025 56.109 58.100 0.057 0.000 1.206 107 Y CB 0.633 39.143 38.460 0.083 0.000 1.195 107 Y HN 0.558 nan 8.280 nan 0.000 0.497 108 P HA -0.061 nan 4.420 nan 0.000 0.257 108 P C -0.493 176.769 177.300 -0.062 0.000 1.189 108 P CA 0.527 63.467 63.100 -0.267 0.000 0.780 108 P CB 0.330 31.758 31.700 -0.455 0.000 0.772 109 L N 3.119 124.353 121.223 0.018 0.000 2.688 109 L HA 0.106 4.446 4.340 0.000 0.000 0.234 109 L C 0.842 177.719 176.870 0.012 0.000 1.192 109 L CA 1.015 55.901 54.840 0.076 0.000 0.984 109 L CB -0.751 41.364 42.059 0.092 0.000 1.232 109 L HN 0.350 nan 8.230 nan 0.000 0.465 110 D N -2.326 118.033 120.400 -0.069 0.000 2.453 110 D HA 0.087 4.727 4.640 0.000 0.000 0.256 110 D C 0.689 176.846 176.300 -0.238 0.000 1.152 110 D CA -0.271 53.671 54.000 -0.097 0.000 0.818 110 D CB -0.044 40.740 40.800 -0.026 0.000 1.259 110 D HN 0.198 nan 8.370 nan 0.000 0.531 111 I N -1.498 118.893 120.570 -0.297 0.000 3.004 111 I HA 0.326 4.496 4.170 0.000 0.000 0.287 111 I C 0.570 176.399 176.117 -0.479 0.000 1.144 111 I CA -0.364 60.730 61.300 -0.344 0.000 1.353 111 I CB 0.661 38.383 38.000 -0.465 0.000 1.417 111 I HN -0.091 nan 8.210 nan 0.000 0.602 112 H N 0.543 119.634 119.070 0.036 0.000 2.237 112 H HA 0.131 4.687 4.556 -0.000 0.000 0.187 112 H C 0.273 175.740 175.328 0.232 0.000 0.879 112 H CA -0.245 55.924 56.048 0.202 0.000 0.932 112 H CB -0.023 29.805 29.762 0.111 0.000 1.159 112 H HN 0.653 nan 8.280 nan 0.000 0.388 113 N N 2.536 121.376 118.700 0.232 0.000 2.412 113 N HA -0.066 4.675 4.740 0.000 0.000 0.254 113 N C 1.477 177.135 175.510 0.247 0.000 1.232 113 N CA 0.236 53.399 53.050 0.188 0.000 0.880 113 N CB 1.441 39.990 38.487 0.103 0.000 1.076 113 N HN -0.104 nan 8.380 nan 0.000 0.458 114 V N 3.916 123.973 119.914 0.238 0.000 2.218 114 V HA -0.340 3.780 4.120 0.000 0.000 0.251 114 V C 2.500 178.711 176.094 0.195 0.000 1.057 114 V CA 1.827 64.269 62.300 0.236 0.000 1.022 114 V CB -0.660 31.264 31.823 0.168 0.000 0.645 114 V HN 0.709 nan 8.190 nan 0.000 0.451 115 Q N -0.460 119.413 119.800 0.122 0.000 2.118 115 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 115 Q C 2.045 178.094 176.000 0.082 0.000 0.998 115 Q CA 2.246 58.101 55.803 0.086 0.000 0.872 115 Q CB -0.890 27.882 28.738 0.057 0.000 0.925 115 Q HN 0.689 nan 8.270 nan 0.000 0.414 116 D N -0.345 120.089 120.400 0.057 0.000 2.106 116 D HA -0.168 4.472 4.640 0.000 0.000 0.191 116 D C 1.912 178.211 176.300 -0.002 0.000 0.997 116 D CA 1.151 55.139 54.000 -0.020 0.000 0.834 116 D CB -0.408 40.325 40.800 -0.111 0.000 0.956 116 D HN 0.401 nan 8.370 nan 0.000 0.448 117 H N -0.157 118.982 119.070 0.115 0.000 2.319 117 H HA -0.092 4.465 4.556 0.000 0.000 0.299 117 H C 2.325 177.759 175.328 0.176 0.000 1.092 117 H CA 0.722 56.895 56.048 0.208 0.000 1.302 117 H CB -0.361 29.534 29.762 0.221 0.000 1.373 117 H HN 0.095 nan 8.280 nan 0.000 0.497 118 L N 1.235 122.600 121.223 0.237 0.000 1.990 118 L HA -0.223 4.117 4.340 0.000 0.000 0.213 118 L C 2.542 179.488 176.870 0.127 0.000 1.072 118 L CA 1.719 56.643 54.840 0.140 0.000 0.755 118 L CB -0.629 41.483 42.059 0.088 0.000 0.889 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 K N -0.885 119.577 120.400 0.104 0.000 2.001 119 K HA -0.201 4.119 4.320 0.000 0.000 0.214 119 K C 2.085 178.745 176.600 0.100 0.000 1.050 119 K CA 1.527 57.861 56.287 0.078 0.000 0.934 119 K CB -0.230 32.295 32.500 0.042 0.000 0.718 119 K HN 0.252 nan 8.250 nan 0.000 0.443 120 E N 0.898 121.163 120.200 0.107 0.000 2.058 120 E HA -0.198 4.152 4.350 0.000 0.000 0.194 120 E C 2.163 178.941 176.600 0.297 0.000 0.997 120 E CA 1.182 57.662 56.400 0.134 0.000 0.801 120 E CB -0.260 29.443 29.700 0.005 0.000 0.746 120 E HN 0.305 nan 8.360 nan 0.000 0.450 121 L N 0.422 121.861 121.223 0.360 0.000 2.017 121 L HA -0.173 4.167 4.340 0.000 0.000 0.208 121 L C 2.641 179.677 176.870 0.276 0.000 1.073 121 L CA 1.129 56.175 54.840 0.342 0.000 0.745 121 L CB -0.651 41.535 42.059 0.212 0.000 0.894 121 L HN 0.068 nan 8.230 nan 0.000 0.432 122 A N 0.197 123.113 122.820 0.160 0.000 1.903 122 A HA -0.307 4.013 4.320 0.000 0.000 0.219 122 A C 1.905 179.583 177.584 0.156 0.000 1.191 122 A CA 2.420 54.532 52.037 0.126 0.000 0.638 122 A CB -0.712 18.343 19.000 0.091 0.000 0.823 122 A HN 0.404 nan 8.150 nan 0.000 0.451 123 D N -0.571 119.913 120.400 0.140 0.000 2.078 123 D HA -0.149 4.492 4.640 0.000 0.000 0.193 123 D C 2.291 178.662 176.300 0.120 0.000 0.990 123 D CA 1.480 55.546 54.000 0.110 0.000 0.827 123 D CB -0.407 40.444 40.800 0.085 0.000 0.975 123 D HN 0.448 nan 8.370 nan 0.000 0.451 124 R N -0.055 120.539 120.500 0.157 0.000 2.091 124 R HA -0.168 4.173 4.340 0.000 0.000 0.238 124 R C 2.411 178.743 176.300 0.055 0.000 1.136 124 R CA 0.881 57.047 56.100 0.109 0.000 0.959 124 R CB -1.060 29.328 30.300 0.146 0.000 0.856 124 R HN 0.353 nan 8.270 nan 0.000 0.437 125 Y N 1.472 121.772 120.300 -0.001 0.000 2.181 125 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 125 Y C 2.760 178.627 175.900 -0.055 0.000 1.146 125 Y CA 1.285 59.355 58.100 -0.049 0.000 1.164 125 Y CB -0.624 37.819 38.460 -0.029 0.000 0.982 125 Y HN 0.144 nan 8.280 nan 0.000 0.515 126 A N 0.331 123.231 122.820 0.134 0.000 1.883 126 A HA -0.212 4.108 4.320 0.000 0.000 0.217 126 A C 2.156 179.748 177.584 0.013 0.000 1.186 126 A CA 1.968 54.044 52.037 0.064 0.000 0.624 126 A CB -0.948 18.092 19.000 0.066 0.000 0.822 126 A HN 0.346 nan 8.150 nan 0.000 0.444 127 I N 0.105 120.680 120.570 0.008 0.000 2.087 127 I HA -0.239 3.931 4.170 0.000 0.000 0.240 127 I C 2.562 178.651 176.117 -0.046 0.000 1.054 127 I CA 1.634 62.926 61.300 -0.013 0.000 1.311 127 I CB -1.702 36.292 38.000 -0.010 0.000 1.024 127 I HN 0.180 nan 8.210 nan 0.000 0.402 128 V N 1.328 121.181 119.914 -0.103 0.000 2.343 128 V HA -0.221 3.899 4.120 0.000 0.000 0.247 128 V C 2.849 178.856 176.094 -0.144 0.000 1.051 128 V CA 1.683 63.884 62.300 -0.166 0.000 1.036 128 V CB -1.371 30.230 31.823 -0.371 0.000 0.654 128 V HN 0.480 nan 8.190 nan 0.000 0.451 129 A N 0.752 123.493 122.820 -0.131 0.000 1.908 129 A HA -0.241 4.079 4.320 0.000 0.000 0.218 129 A C 2.125 179.673 177.584 -0.060 0.000 1.181 129 A CA 2.188 54.165 52.037 -0.100 0.000 0.627 129 A CB -0.652 18.317 19.000 -0.052 0.000 0.818 129 A HN 0.608 nan 8.150 nan 0.000 0.445 130 N N 0.066 118.743 118.700 -0.038 0.000 2.080 130 N HA -0.144 4.596 4.740 0.000 0.000 0.189 130 N C 1.555 177.053 175.510 -0.020 0.000 1.036 130 N CA 1.524 54.559 53.050 -0.025 0.000 0.846 130 N CB -0.623 37.855 38.487 -0.014 0.000 1.015 130 N HN 0.543 nan 8.380 nan 0.000 0.423 131 D N 1.178 121.569 120.400 -0.016 0.000 2.106 131 D HA -0.130 4.510 4.640 0.000 0.000 0.191 131 D C 1.942 178.246 176.300 0.006 0.000 0.997 131 D CA 0.728 54.726 54.000 -0.002 0.000 0.834 131 D CB -0.363 40.440 40.800 0.005 0.000 0.956 131 D HN 0.016 nan 8.370 nan 0.000 0.448 132 V N 0.561 120.487 119.914 0.020 0.000 2.343 132 V HA -0.195 3.925 4.120 0.000 0.000 0.247 132 V C 2.663 178.753 176.094 -0.006 0.000 1.051 132 V CA 2.397 64.718 62.300 0.035 0.000 1.036 132 V CB -0.474 31.414 31.823 0.107 0.000 0.654 132 V HN 0.202 nan 8.190 nan 0.000 0.451 133 R N -0.540 119.946 120.500 -0.023 0.000 2.105 133 R HA -0.218 4.122 4.340 0.000 0.000 0.239 133 R C 2.257 178.540 176.300 -0.028 0.000 1.135 133 R CA 1.901 57.979 56.100 -0.036 0.000 0.967 133 R CB -0.138 30.136 30.300 -0.043 0.000 0.861 133 R HN 0.372 nan 8.270 nan 0.000 0.442 134 K N 0.166 120.554 120.400 -0.020 0.000 2.044 134 K HA 0.103 4.423 4.320 0.000 0.000 0.204 134 K C 1.846 178.437 176.600 -0.016 0.000 1.049 134 K CA 1.393 57.670 56.287 -0.017 0.000 0.945 134 K CB -0.532 31.960 32.500 -0.012 0.000 0.724 134 K HN 0.247 nan 8.250 nan 0.000 0.440 135 A N 1.144 123.957 122.820 -0.012 0.000 2.093 135 A HA -0.207 4.113 4.320 0.000 0.000 0.222 135 A C 2.030 179.601 177.584 -0.021 0.000 1.162 135 A CA 1.553 53.582 52.037 -0.013 0.000 0.655 135 A CB -1.028 17.967 19.000 -0.008 0.000 0.805 135 A HN 0.299 nan 8.150 nan 0.000 0.461 136 I N -0.670 119.885 120.570 -0.025 0.000 2.454 136 I HA -0.211 3.960 4.170 0.000 0.000 0.254 136 I C 2.550 178.652 176.117 -0.025 0.000 1.156 136 I CA 0.957 62.239 61.300 -0.029 0.000 1.433 136 I CB -0.666 37.314 38.000 -0.033 0.000 1.082 136 I HN 0.409 nan 8.210 nan 0.000 0.432 137 G N 0.990 109.777 108.800 -0.021 0.000 2.424 137 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 137 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 137 G C 1.392 176.282 174.900 -0.017 0.000 1.202 137 G CA 0.294 45.382 45.100 -0.019 0.000 0.793 137 G HN 0.433 nan 8.290 nan 0.000 0.534 138 E N 1.021 121.212 120.200 -0.016 0.000 2.393 138 E HA 0.037 4.387 4.350 0.000 0.000 0.201 138 E C 1.434 178.024 176.600 -0.016 0.000 1.025 138 E CA 0.195 56.586 56.400 -0.014 0.000 0.856 138 E CB -0.159 29.534 29.700 -0.012 0.000 0.771 138 E HN 0.365 nan 8.360 nan 0.000 0.526 139 A N 1.802 124.610 122.820 -0.020 0.000 2.489 139 A HA -0.020 4.301 4.320 0.000 0.000 0.289 139 A C 0.821 178.393 177.584 -0.020 0.000 1.216 139 A CA 0.082 52.106 52.037 -0.022 0.000 0.883 139 A CB 0.080 19.064 19.000 -0.027 0.000 1.110 139 A HN 0.098 nan 8.150 nan 0.000 0.523 140 K N 1.570 121.959 120.400 -0.018 0.000 2.007 140 K HA -0.081 4.239 4.320 0.000 0.000 0.206 140 K C 0.479 177.069 176.600 -0.017 0.000 1.047 140 K CA 1.023 57.301 56.287 -0.016 0.000 0.937 140 K CB -0.080 32.412 32.500 -0.014 0.000 0.718 140 K HN 0.771 nan 8.250 nan 0.000 0.438 141 D N 1.487 121.876 120.400 -0.019 0.000 2.383 141 D HA -0.047 4.593 4.640 0.000 0.000 0.252 141 D C 0.417 176.704 176.300 -0.022 0.000 1.166 141 D CA 0.122 54.110 54.000 -0.020 0.000 0.879 141 D CB 0.704 41.490 40.800 -0.023 0.000 1.164 141 D HN 0.039 nan 8.370 nan 0.000 0.462 142 D N 3.387 123.775 120.400 -0.020 0.000 2.106 142 D HA -0.187 4.453 4.640 0.000 0.000 0.191 142 D C 1.023 177.310 176.300 -0.022 0.000 0.997 142 D CA 1.164 55.152 54.000 -0.020 0.000 0.834 142 D CB 0.078 40.867 40.800 -0.017 0.000 0.956 142 D HN 0.553 nan 8.370 nan 0.000 0.448 143 D N 0.458 120.844 120.400 -0.023 0.000 2.103 143 D HA -0.126 4.514 4.640 0.000 0.000 0.190 143 D C 2.123 178.406 176.300 -0.029 0.000 0.997 143 D CA 1.482 55.467 54.000 -0.024 0.000 0.833 143 D CB -0.850 39.935 40.800 -0.025 0.000 0.961 143 D HN 0.142 nan 8.370 nan 0.000 0.447 144 T N 0.774 115.309 114.554 -0.032 0.000 2.737 144 T HA -0.172 4.178 4.350 0.000 0.000 0.269 144 T C 1.931 176.607 174.700 -0.040 0.000 1.040 144 T CA 1.592 63.669 62.100 -0.038 0.000 1.142 144 T CB -0.353 68.493 68.868 -0.038 0.000 0.861 144 T HN 0.246 nan 8.240 nan 0.000 0.456 145 A N 1.569 124.369 122.820 -0.033 0.000 1.858 145 A HA -0.150 4.170 4.320 0.000 0.000 0.216 145 A C 2.068 179.632 177.584 -0.034 0.000 1.190 145 A CA 2.121 54.138 52.037 -0.033 0.000 0.617 145 A CB -1.059 17.924 19.000 -0.027 0.000 0.827 145 A HN 0.535 nan 8.150 nan 0.000 0.443 146 D N -0.161 120.222 120.400 -0.028 0.000 2.137 146 D HA -0.200 4.440 4.640 0.000 0.000 0.189 146 D C 1.748 178.034 176.300 -0.024 0.000 0.998 146 D CA 2.056 56.042 54.000 -0.024 0.000 0.839 146 D CB -0.271 40.518 40.800 -0.018 0.000 0.962 146 D HN 0.451 nan 8.370 nan 0.000 0.446 147 I N -0.040 120.515 120.570 -0.025 0.000 2.181 147 I HA -0.330 3.840 4.170 0.000 0.000 0.247 147 I C 2.357 178.449 176.117 -0.043 0.000 1.081 147 I CA 1.007 62.294 61.300 -0.022 0.000 1.340 147 I CB -0.401 37.575 38.000 -0.040 0.000 1.036 147 I HN 0.228 nan 8.210 nan 0.000 0.417 148 L N -0.365 120.820 121.223 -0.063 0.000 2.109 148 L HA -0.133 4.207 4.340 0.000 0.000 0.207 148 L C 2.604 179.427 176.870 -0.078 0.000 1.086 148 L CA 1.287 56.078 54.840 -0.081 0.000 0.760 148 L CB -0.815 41.205 42.059 -0.066 0.000 0.910 148 L HN 0.205 nan 8.230 nan 0.000 0.437 149 T N 0.102 114.621 114.554 -0.059 0.000 2.720 149 T HA -0.197 4.153 4.350 0.000 0.000 0.268 149 T C 2.036 176.691 174.700 -0.075 0.000 1.037 149 T CA 1.405 63.468 62.100 -0.060 0.000 1.144 149 T CB -0.249 68.593 68.868 -0.043 0.000 0.864 149 T HN 0.439 nan 8.240 nan 0.000 0.444 150 A N 1.412 124.201 122.820 -0.052 0.000 1.902 150 A HA 0.189 4.509 4.320 0.000 0.000 0.217 150 A C 2.651 180.141 177.584 -0.155 0.000 1.181 150 A CA 1.801 53.825 52.037 -0.022 0.000 0.623 150 A CB -1.124 17.921 19.000 0.075 0.000 0.818 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 A N -0.580 122.061 122.820 -0.298 0.000 1.858 151 A HA -0.114 4.207 4.320 0.000 0.000 0.216 151 A C 2.498 179.826 177.584 -0.426 0.000 1.190 151 A CA 2.294 53.889 52.037 -0.737 0.000 0.617 151 A CB -1.199 17.576 19.000 -0.375 0.000 0.827 151 A HN 0.677 nan 8.150 nan 0.000 0.443 152 S N -0.467 115.105 115.700 -0.212 0.000 2.369 152 S HA -0.326 4.144 4.470 0.000 0.000 0.225 152 S C 2.164 176.628 174.600 -0.226 0.000 1.043 152 S CA 2.150 60.251 58.200 -0.166 0.000 1.074 152 S CB -0.456 62.679 63.200 -0.107 0.000 0.962 152 S HN 0.547 nan 8.310 nan 0.000 0.433 153 R N 0.763 121.145 120.500 -0.198 0.000 2.159 153 R HA -0.173 4.167 4.340 0.000 0.000 0.252 153 R C 1.922 178.052 176.300 -0.283 0.000 1.144 153 R CA 2.476 58.465 56.100 -0.186 0.000 0.961 153 R CB -0.663 29.563 30.300 -0.125 0.000 0.877 153 R HN 0.491 nan 8.270 nan 0.000 0.444 154 D N -0.577 119.577 120.400 -0.409 0.000 2.077 154 D HA -0.124 4.516 4.640 0.000 0.000 0.196 154 D C 1.847 177.477 176.300 -1.116 0.000 0.986 154 D CA 0.869 54.409 54.000 -0.766 0.000 0.829 154 D CB -0.259 40.110 40.800 -0.720 0.000 0.983 154 D HN 0.071 nan 8.370 nan 0.000 0.453 155 L N 1.248 122.006 121.223 -0.774 0.000 2.021 155 L HA -0.229 4.111 4.340 0.000 0.000 0.215 155 L C 1.826 178.513 176.870 -0.305 0.000 1.074 155 L CA 1.834 56.367 54.840 -0.512 0.000 0.760 155 L CB -1.150 40.715 42.059 -0.324 0.000 0.889 155 L HN 0.073 nan 8.230 nan 0.000 0.433 156 D N -0.548 119.702 120.400 -0.250 0.000 2.104 156 D HA -0.210 4.430 4.640 0.000 0.000 0.194 156 D C 2.199 178.458 176.300 -0.069 0.000 0.994 156 D CA 1.261 55.186 54.000 -0.126 0.000 0.830 156 D CB -0.070 40.655 40.800 -0.124 0.000 0.959 156 D HN 0.277 nan 8.370 nan 0.000 0.452 157 K N -0.029 120.283 120.400 -0.147 0.000 2.063 157 K HA -0.137 4.183 4.320 0.000 0.000 0.208 157 K C 2.230 178.825 176.600 -0.008 0.000 1.048 157 K CA 1.006 57.281 56.287 -0.021 0.000 0.928 157 K CB -0.297 32.135 32.500 -0.113 0.000 0.713 157 K HN 0.192 nan 8.250 nan 0.000 0.442 158 F N 0.622 120.344 119.950 -0.380 0.000 2.075 158 F HA -0.253 4.275 4.527 0.000 0.000 0.297 158 F C 2.395 177.958 175.800 -0.395 0.000 1.113 158 F CA 0.033 57.588 58.000 -0.742 0.000 1.218 158 F CB -0.371 37.985 39.000 -1.073 0.000 0.984 158 F HN 0.113 nan 8.300 nan 0.000 0.472 159 L N 0.708 121.946 121.223 0.024 0.000 1.997 159 L HA -0.281 4.059 4.340 0.000 0.000 0.216 159 L C 2.172 179.140 176.870 0.163 0.000 1.074 159 L CA 1.976 56.857 54.840 0.068 0.000 0.763 159 L CB -1.423 40.699 42.059 0.106 0.000 0.890 159 L HN 0.387 nan 8.230 nan 0.000 0.434 160 W N -0.166 121.143 121.300 0.016 0.000 2.302 160 W HA -0.308 4.352 4.660 0.000 0.000 0.320 160 W C 2.342 179.012 176.519 0.251 0.000 1.241 160 W CA 1.972 59.373 57.345 0.092 0.000 1.264 160 W CB -1.006 28.486 29.460 0.053 0.000 1.154 160 W HN 0.215 nan 8.180 nan 0.000 0.483 161 F N 0.507 120.371 119.950 -0.144 0.000 2.134 161 F HA -0.180 4.348 4.527 0.002 0.000 0.299 161 F C 2.395 178.113 175.800 -0.136 0.000 1.097 161 F CA 1.413 59.236 58.000 -0.296 0.000 1.264 161 F CB -1.359 37.622 39.000 -0.032 0.000 1.001 161 F HN -0.088 nan 8.300 nan 0.000 0.479 162 I N -0.425 120.225 120.570 0.133 0.000 2.142 162 I HA -0.280 3.890 4.170 0.000 0.000 0.240 162 I C 2.297 178.435 176.117 0.034 0.000 1.078 162 I CA 1.403 62.726 61.300 0.040 0.000 1.343 162 I CB -0.698 37.259 38.000 -0.072 0.000 1.046 162 I HN 0.122 nan 8.210 nan 0.000 0.405 163 E N 1.036 121.277 120.200 0.069 0.000 2.033 163 E HA -0.209 4.141 4.350 0.000 0.000 0.199 163 E C 2.246 178.883 176.600 0.061 0.000 1.011 163 E CA 1.873 58.325 56.400 0.086 0.000 0.815 163 E CB -0.150 29.638 29.700 0.147 0.000 0.755 163 E HN 0.343 nan 8.360 nan 0.000 0.451 164 S N 1.006 116.732 115.700 0.043 0.000 2.461 164 S HA -0.131 4.339 4.470 0.000 0.000 0.246 164 S C 1.343 175.906 174.600 -0.061 0.000 1.007 164 S CA 0.713 58.903 58.200 -0.018 0.000 0.976 164 S CB -0.186 62.904 63.200 -0.184 0.000 0.763 164 S HN 0.245 nan 8.310 nan 0.000 0.508 165 N N 0.489 119.152 118.700 -0.061 0.000 2.299 165 N HA 0.216 4.956 4.740 0.000 0.000 0.187 165 N C 0.012 175.512 175.510 -0.017 0.000 1.099 165 N CA 0.163 53.175 53.050 -0.064 0.000 0.867 165 N CB 0.265 38.701 38.487 -0.085 0.000 0.974 165 N HN 0.404 nan 8.380 nan 0.000 0.477 166 I N 2.817 123.392 120.570 0.008 0.000 2.396 166 I HA 0.015 4.185 4.170 0.000 0.000 0.289 166 I C 0.982 177.113 176.117 0.022 0.000 1.056 166 I CA -0.318 60.997 61.300 0.025 0.000 1.365 166 I CB 0.580 38.603 38.000 0.039 0.000 1.407 166 I HN 0.076 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440