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 3ef8_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDTNLVEXRA IERXXFDYSY HLDXNHPEEL AALFVEDCEV SYAPNFGATG DATA SEQUENCE RDAYKKTLEG IGTFFRGTSH HNSNICIDFV SETEANVRSV VLAIHRYTKE DATA SEQUENCE RPDGILYGQY FDTVVKVDGQ WKFKRRELRT TXTTDYHVRA ANPIGRAE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.666 174.700 -0.056 0.000 1.109 2 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 D N 1.384 121.755 120.400 -0.049 0.000 2.104 3 D HA -0.034 4.604 4.640 -0.003 0.000 0.194 3 D C 2.265 178.530 176.300 -0.058 0.000 0.994 3 D CA 2.696 56.671 54.000 -0.041 0.000 0.830 3 D CB -1.429 39.351 40.800 -0.033 0.000 0.959 3 D HN 0.554 nan 8.370 nan 0.000 0.452 4 T N 0.301 114.802 114.554 -0.088 0.000 2.708 4 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 4 T C 2.035 176.615 174.700 -0.200 0.000 1.037 4 T CA 1.319 63.347 62.100 -0.120 0.000 1.146 4 T CB -0.414 68.367 68.868 -0.146 0.000 0.865 4 T HN 0.346 nan 8.240 nan 0.000 0.435 5 N N 1.245 119.777 118.700 -0.280 0.000 2.104 5 N HA 0.010 4.748 4.740 -0.003 0.000 0.190 5 N C 1.844 177.308 175.510 -0.078 0.000 1.024 5 N CA 0.893 53.709 53.050 -0.391 0.000 0.853 5 N CB -0.635 37.689 38.487 -0.272 0.000 1.008 5 N HN 0.332 nan 8.380 nan 0.000 0.424 6 L N -0.124 121.077 121.223 -0.037 0.000 2.056 6 L HA -0.096 4.242 4.340 -0.003 0.000 0.207 6 L C 2.147 179.026 176.870 0.014 0.000 1.078 6 L CA 0.722 55.566 54.840 0.008 0.000 0.749 6 L CB -0.457 41.602 42.059 -0.000 0.000 0.901 6 L HN 0.003 nan 8.230 nan 0.000 0.433 7 V N -1.031 118.886 119.914 0.005 0.000 2.358 7 V HA -0.142 3.976 4.120 -0.003 0.000 0.246 7 V C 1.534 177.661 176.094 0.055 0.000 1.047 7 V CA 1.201 63.516 62.300 0.024 0.000 1.035 7 V CB -0.372 31.465 31.823 0.023 0.000 0.658 7 V HN 0.334 nan 8.190 nan 0.000 0.452 11 A N 1.497 124.266 122.820 -0.084 0.000 1.930 11 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 11 A C 2.106 179.549 177.584 -0.234 0.000 1.175 11 A CA 1.371 53.375 52.037 -0.055 0.000 0.627 11 A CB -0.460 18.645 19.000 0.176 0.000 0.815 11 A HN 0.189 nan 8.150 nan 0.000 0.443 12 I N -0.493 119.764 120.570 -0.522 0.000 2.179 12 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 12 I C 2.529 178.323 176.117 -0.537 0.000 1.088 12 I CA 1.620 62.505 61.300 -0.691 0.000 1.357 12 I CB -0.412 37.038 38.000 -0.917 0.000 1.051 12 I HN 0.412 nan 8.210 nan 0.000 0.409 13 E N 0.247 120.137 120.200 -0.516 0.000 2.051 13 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 13 E C 1.351 177.381 176.600 -0.951 0.000 0.991 13 E CA 0.562 56.499 56.400 -0.771 0.000 0.799 13 E CB -0.068 29.290 29.700 -0.571 0.000 0.748 13 E HN 0.180 nan 8.360 nan 0.000 0.449 18 D N 0.528 121.105 120.400 0.295 0.000 2.144 18 D HA -0.185 4.453 4.640 -0.003 0.000 0.199 18 D C 1.976 178.492 176.300 0.360 0.000 0.984 18 D CA 1.700 55.863 54.000 0.271 0.000 0.834 18 D CB -0.475 40.491 40.800 0.277 0.000 0.955 18 D HN 0.372 nan 8.370 nan 0.000 0.465 19 Y N 1.663 122.121 120.300 0.262 0.000 2.128 19 Y HA -0.253 4.295 4.550 -0.003 0.000 0.284 19 Y C 2.456 178.464 175.900 0.180 0.000 1.154 19 Y CA 1.884 60.152 58.100 0.281 0.000 1.149 19 Y CB -0.302 38.349 38.460 0.318 0.000 0.976 19 Y HN -0.153 nan 8.280 nan 0.000 0.505 20 S N -0.619 115.262 115.700 0.301 0.000 2.383 20 S HA -0.204 4.264 4.470 -0.003 0.000 0.227 20 S C 1.672 176.256 174.600 -0.028 0.000 1.026 20 S CA 1.203 59.454 58.200 0.084 0.000 0.981 20 S CB -0.757 62.574 63.200 0.218 0.000 0.818 20 S HN 0.679 nan 8.310 nan 0.000 0.472 21 Y N 2.330 122.580 120.300 -0.083 0.000 2.114 21 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 21 Y C 2.439 178.175 175.900 -0.274 0.000 1.143 21 Y CA 1.893 59.872 58.100 -0.202 0.000 1.135 21 Y CB -0.637 37.667 38.460 -0.259 0.000 0.980 21 Y HN 0.344 nan 8.280 nan 0.000 0.499 22 H N -0.659 118.349 119.070 -0.104 0.000 2.456 22 H HA -0.124 4.429 4.556 -0.003 0.000 0.296 22 H C 2.174 177.304 175.328 -0.331 0.000 1.079 22 H CA 1.478 57.399 56.048 -0.212 0.000 1.322 22 H CB -0.375 29.428 29.762 0.068 0.000 1.388 22 H HN 0.395 nan 8.280 nan 0.000 0.538 23 L N 1.042 122.102 121.223 -0.273 0.000 2.044 23 L HA -0.023 4.315 4.340 -0.003 0.000 0.205 23 L C 0.570 177.278 176.870 -0.271 0.000 1.075 23 L CA 1.288 55.936 54.840 -0.320 0.000 0.747 23 L CB -0.386 41.364 42.059 -0.516 0.000 0.903 23 L HN -0.025 nan 8.230 nan 0.000 0.435 27 H N 0.648 119.708 119.070 -0.017 0.000 2.360 27 H HA 0.290 4.844 4.556 -0.003 0.000 0.233 27 H C -1.582 173.735 175.328 -0.018 0.000 1.473 27 H CA -1.913 54.133 56.048 -0.003 0.000 1.352 27 H CB 1.173 30.962 29.762 0.045 0.000 1.493 27 H HN 0.230 nan 8.280 nan 0.000 0.533 28 P HA -0.185 nan 4.420 nan 0.000 0.218 28 P C 1.316 178.651 177.300 0.058 0.000 1.149 28 P CA 1.045 64.171 63.100 0.045 0.000 0.817 28 P CB 0.658 32.363 31.700 0.008 0.000 0.785 29 E N 0.069 120.292 120.200 0.039 0.000 2.150 29 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 29 E C 1.966 178.584 176.600 0.031 0.000 0.985 29 E CA 0.824 57.244 56.400 0.033 0.000 0.814 29 E CB -0.219 29.484 29.700 0.004 0.000 0.752 29 E HN 0.357 nan 8.360 nan 0.000 0.466 30 E N 0.635 120.815 120.200 -0.032 0.000 2.106 30 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 30 E C 2.408 179.047 176.600 0.066 0.000 0.984 30 E CA 0.360 56.687 56.400 -0.121 0.000 0.806 30 E CB -0.177 29.182 29.700 -0.568 0.000 0.750 30 E HN 0.291 nan 8.360 nan 0.000 0.458 31 L N 0.552 121.864 121.223 0.149 0.000 2.017 31 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 31 L C 2.562 179.757 176.870 0.542 0.000 1.073 31 L CA 1.293 56.334 54.840 0.336 0.000 0.745 31 L CB -0.573 41.639 42.059 0.256 0.000 0.894 31 L HN 0.061 nan 8.230 nan 0.000 0.432 32 A N -0.126 122.942 122.820 0.414 0.000 2.019 32 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 32 A C 2.409 180.211 177.584 0.363 0.000 1.164 32 A CA 1.433 53.732 52.037 0.437 0.000 0.644 32 A CB -0.574 18.584 19.000 0.263 0.000 0.805 32 A HN 0.415 nan 8.150 nan 0.000 0.449 33 A N -0.673 122.302 122.820 0.259 0.000 2.172 33 A HA 0.184 4.502 4.320 -0.003 0.000 0.216 33 A C 1.667 179.369 177.584 0.197 0.000 1.154 33 A CA 0.866 53.012 52.037 0.182 0.000 0.701 33 A CB -0.385 18.676 19.000 0.102 0.000 0.789 33 A HN 0.462 nan 8.150 nan 0.000 0.465 34 L N -1.284 120.122 121.223 0.306 0.000 2.653 34 L HA 0.303 4.641 4.340 -0.003 0.000 0.231 34 L C -0.685 176.222 176.870 0.062 0.000 1.153 34 L CA -0.230 54.726 54.840 0.193 0.000 0.933 34 L CB -0.010 42.216 42.059 0.278 0.000 1.175 34 L HN 0.227 nan 8.230 nan 0.000 0.473 35 F N -0.455 119.566 119.950 0.118 0.000 2.520 35 F HA 0.402 4.928 4.527 -0.003 0.000 0.322 35 F C 0.455 176.282 175.800 0.044 0.000 1.103 35 F CA -1.332 56.704 58.000 0.059 0.000 0.926 35 F CB 1.543 40.504 39.000 -0.064 0.000 1.154 35 F HN -0.318 nan 8.300 nan 0.000 0.453 36 V N 0.154 120.169 119.914 0.169 0.000 3.185 36 V HA 0.262 4.380 4.120 -0.003 0.000 0.305 36 V C 1.167 177.344 176.094 0.140 0.000 1.090 36 V CA -0.456 61.912 62.300 0.113 0.000 1.107 36 V CB 1.078 32.936 31.823 0.058 0.000 1.061 36 V HN 0.889 nan 8.190 nan 0.000 0.480 37 E N 1.825 122.082 120.200 0.095 0.000 2.051 37 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 37 E C 0.984 177.633 176.600 0.082 0.000 0.991 37 E CA 1.761 58.214 56.400 0.088 0.000 0.799 37 E CB -0.315 29.422 29.700 0.061 0.000 0.748 37 E HN 1.038 nan 8.360 nan 0.000 0.449 38 D N 0.806 121.246 120.400 0.068 0.000 2.639 38 D HA 0.063 4.701 4.640 -0.003 0.000 0.233 38 D C -0.187 176.154 176.300 0.069 0.000 1.161 38 D CA -0.479 53.556 54.000 0.058 0.000 1.003 38 D CB -0.846 39.979 40.800 0.041 0.000 1.034 38 D HN 0.254 nan 8.370 nan 0.000 0.514 39 C N -0.009 119.347 119.300 0.094 0.000 2.345 39 C HA 0.852 5.310 4.460 -0.003 0.000 0.370 39 C C -0.145 174.889 174.990 0.072 0.000 1.209 39 C CA -0.805 58.281 59.018 0.114 0.000 2.133 39 C CB 1.069 28.948 27.740 0.232 0.000 2.293 39 C HN 0.472 nan 8.230 nan 0.000 0.544 40 E N 0.063 120.297 120.200 0.057 0.000 2.292 40 E HA 0.662 5.011 4.350 -0.003 0.000 0.272 40 E C -1.548 175.029 176.600 -0.038 0.000 0.881 40 E CA -0.556 55.847 56.400 0.004 0.000 0.754 40 E CB 2.418 32.115 29.700 -0.005 0.000 1.201 40 E HN 0.590 nan 8.360 nan 0.000 0.425 41 V N 1.642 121.481 119.914 -0.125 0.000 2.638 41 V HA 0.469 4.587 4.120 -0.003 0.000 0.306 41 V C -0.739 175.082 176.094 -0.456 0.000 1.052 41 V CA -0.683 61.436 62.300 -0.302 0.000 0.885 41 V CB 1.944 33.560 31.823 -0.345 0.000 0.999 41 V HN 0.601 nan 8.190 nan 0.000 0.424 42 S N 3.059 118.465 115.700 -0.491 0.000 2.659 42 S HA 0.629 5.097 4.470 -0.003 0.000 0.312 42 S C -0.470 173.868 174.600 -0.435 0.000 1.114 42 S CA -0.360 57.601 58.200 -0.399 0.000 1.063 42 S CB 0.717 63.819 63.200 -0.162 0.000 0.996 42 S HN 0.578 nan 8.310 nan 0.000 0.478 43 Y N 2.783 122.950 120.300 -0.222 0.000 2.462 43 Y HA 0.654 5.202 4.550 -0.003 0.000 0.253 43 Y C 0.955 176.853 175.900 -0.003 0.000 1.095 43 Y CA 0.186 58.189 58.100 -0.162 0.000 1.283 43 Y CB 0.488 38.734 38.460 -0.357 0.000 1.138 43 Y HN 0.792 nan 8.280 nan 0.000 0.522 44 A N -0.901 122.005 122.820 0.143 0.000 2.586 44 A HA 0.533 4.851 4.320 -0.003 0.000 0.290 44 A C -2.332 175.326 177.584 0.124 0.000 1.086 44 A CA -1.144 51.001 52.037 0.179 0.000 0.665 44 A CB 0.414 19.588 19.000 0.291 0.000 1.279 44 A HN -0.166 nan 8.150 nan 0.000 0.423 45 P HA 0.054 nan 4.420 nan 0.000 0.225 45 P C 0.869 178.218 177.300 0.081 0.000 1.148 45 P CA 2.141 65.280 63.100 0.065 0.000 0.779 45 P CB 0.135 31.865 31.700 0.050 0.000 0.780 46 N N -1.561 117.216 118.700 0.130 0.000 2.377 46 N HA 0.265 5.003 4.740 -0.003 0.000 0.259 46 N C -0.759 174.905 175.510 0.256 0.000 1.332 46 N CA -0.457 52.677 53.050 0.140 0.000 0.877 46 N CB -0.320 38.227 38.487 0.100 0.000 1.299 46 N HN -0.020 nan 8.380 nan 0.000 0.501 47 F N -0.048 119.941 119.950 0.065 0.000 2.689 47 F HA 0.724 5.249 4.527 -0.003 0.000 0.332 47 F C 0.263 176.130 175.800 0.112 0.000 1.209 47 F CA -0.719 57.341 58.000 0.099 0.000 1.028 47 F CB 1.294 40.372 39.000 0.131 0.000 1.291 47 F HN 0.287 nan 8.300 nan 0.000 0.500 48 G N 2.757 111.497 108.800 -0.100 0.000 2.512 48 G HA2 0.753 4.711 3.960 -0.003 0.000 0.186 48 G HA3 0.753 4.711 3.960 -0.003 0.000 0.186 48 G C -2.081 172.771 174.900 -0.079 0.000 1.189 48 G CA -0.058 44.817 45.100 -0.376 0.000 0.994 48 G HN 1.445 nan 8.290 nan 0.000 0.506 49 A N -0.933 121.832 122.820 -0.092 0.000 2.540 49 A HA 0.756 5.074 4.320 -0.003 0.000 0.297 49 A C -0.882 176.704 177.584 0.003 0.000 1.056 49 A CA -0.109 51.935 52.037 0.013 0.000 0.700 49 A CB 1.582 20.627 19.000 0.074 0.000 1.280 49 A HN 1.066 nan 8.150 nan 0.000 0.398 50 T N 1.641 116.213 114.554 0.031 0.000 2.788 50 T HA 0.681 5.029 4.350 -0.003 0.000 0.296 50 T C 0.337 175.065 174.700 0.047 0.000 1.009 50 T CA 0.760 62.879 62.100 0.031 0.000 0.949 50 T CB 0.783 69.667 68.868 0.028 0.000 0.946 50 T HN 2.413 nan 8.240 nan 0.000 0.453 51 G N 2.480 111.312 108.800 0.054 0.000 2.712 51 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 51 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 51 G C 0.414 175.368 174.900 0.090 0.000 1.321 51 G CA -0.159 44.982 45.100 0.068 0.000 0.813 51 G HN 0.734 nan 8.290 nan 0.000 0.599 52 R N -0.050 120.512 120.500 0.102 0.000 2.092 52 R HA -0.070 4.268 4.340 -0.003 0.000 0.231 52 R C 1.930 178.310 176.300 0.132 0.000 1.119 52 R CA 2.102 58.283 56.100 0.135 0.000 0.970 52 R CB -0.250 30.137 30.300 0.146 0.000 0.864 52 R HN 0.593 nan 8.270 nan 0.000 0.440 53 D N 0.337 120.790 120.400 0.089 0.000 2.117 53 D HA -0.095 4.543 4.640 -0.003 0.000 0.198 53 D C 1.721 178.051 176.300 0.050 0.000 0.982 53 D CA 1.500 55.537 54.000 0.062 0.000 0.828 53 D CB -0.240 40.588 40.800 0.047 0.000 0.967 53 D HN 0.372 nan 8.370 nan 0.000 0.464 54 A N 0.124 122.981 122.820 0.063 0.000 1.933 54 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 54 A C 2.179 179.799 177.584 0.059 0.000 1.175 54 A CA 1.313 53.387 52.037 0.061 0.000 0.628 54 A CB -1.018 18.023 19.000 0.069 0.000 0.814 54 A HN 0.371 nan 8.150 nan 0.000 0.444 55 Y N 0.799 121.071 120.300 -0.046 0.000 2.181 55 Y HA -0.169 4.379 4.550 -0.003 0.000 0.288 55 Y C 2.133 177.994 175.900 -0.066 0.000 1.146 55 Y CA 2.143 60.177 58.100 -0.111 0.000 1.164 55 Y CB -0.306 37.965 38.460 -0.316 0.000 0.982 55 Y HN 0.256 nan 8.280 nan 0.000 0.515 56 K N -0.123 120.145 120.400 -0.219 0.000 2.103 56 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 56 K C 2.131 178.611 176.600 -0.200 0.000 1.048 56 K CA 1.822 57.962 56.287 -0.244 0.000 0.930 56 K CB -0.111 32.359 32.500 -0.050 0.000 0.716 56 K HN 0.100 nan 8.250 nan 0.000 0.444 57 K N 0.055 120.391 120.400 -0.106 0.000 2.211 57 K HA -0.073 4.245 4.320 -0.003 0.000 0.203 57 K C 2.217 178.795 176.600 -0.036 0.000 1.050 57 K CA 1.625 57.885 56.287 -0.045 0.000 0.945 57 K CB -0.765 31.738 32.500 0.005 0.000 0.732 57 K HN 0.593 nan 8.250 nan 0.000 0.451 58 T N -0.841 113.673 114.554 -0.066 0.000 3.113 58 T HA 0.082 4.430 4.350 -0.003 0.000 0.263 58 T C 1.542 176.231 174.700 -0.018 0.000 1.143 58 T CA 0.721 62.846 62.100 0.043 0.000 1.090 58 T CB -0.339 68.623 68.868 0.155 0.000 0.922 58 T HN 0.263 nan 8.240 nan 0.000 0.521 59 L N 0.366 121.507 121.223 -0.137 0.000 2.554 59 L HA 0.343 4.681 4.340 -0.003 0.000 0.225 59 L C 1.696 178.546 176.870 -0.032 0.000 1.104 59 L CA 0.107 54.885 54.840 -0.103 0.000 0.866 59 L CB -0.789 41.154 42.059 -0.193 0.000 1.047 59 L HN 0.446 nan 8.230 nan 0.000 0.468 60 E N 0.785 120.967 120.200 -0.031 0.000 2.415 60 E HA 0.348 4.696 4.350 -0.003 0.000 0.263 60 E C 1.252 177.842 176.600 -0.017 0.000 0.995 60 E CA 0.438 56.826 56.400 -0.021 0.000 0.915 60 E CB -0.009 29.678 29.700 -0.021 0.000 0.951 60 E HN 0.465 nan 8.360 nan 0.000 0.449 61 G N 1.545 110.329 108.800 -0.026 0.000 2.194 61 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.236 61 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.236 61 G C 1.361 176.219 174.900 -0.070 0.000 0.987 61 G CA 0.406 45.469 45.100 -0.062 0.000 0.635 61 G HN 0.797 nan 8.290 nan 0.000 0.520 62 I N 1.133 121.721 120.570 0.031 0.000 2.185 62 I HA -0.157 4.011 4.170 -0.003 0.000 0.246 62 I C 2.813 179.014 176.117 0.141 0.000 1.088 62 I CA 2.005 63.413 61.300 0.179 0.000 1.347 62 I CB -0.316 37.785 38.000 0.167 0.000 1.041 62 I HN 0.331 nan 8.210 nan 0.000 0.415 63 G N -0.534 108.295 108.800 0.049 0.000 2.623 63 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.214 63 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.214 63 G C 1.597 176.497 174.900 0.000 0.000 1.138 63 G CA 1.048 46.169 45.100 0.034 0.000 0.794 63 G HN 0.472 nan 8.290 nan 0.000 0.535 64 T N -3.901 110.624 114.554 -0.049 0.000 3.042 64 T HA 0.044 4.392 4.350 -0.003 0.000 0.245 64 T C 1.954 176.573 174.700 -0.135 0.000 1.029 64 T CA 0.749 62.805 62.100 -0.074 0.000 1.120 64 T CB -0.418 68.406 68.868 -0.074 0.000 0.917 64 T HN 0.159 nan 8.240 nan 0.000 0.467 65 F N 1.309 121.094 119.950 -0.275 0.000 2.293 65 F HA 0.460 4.985 4.527 -0.003 0.000 0.297 65 F C -0.118 175.390 175.800 -0.487 0.000 1.089 65 F CA -0.824 56.882 58.000 -0.491 0.000 1.377 65 F CB -0.677 37.799 39.000 -0.873 0.000 1.051 65 F HN 0.173 nan 8.300 nan 0.000 0.511 66 F N 0.079 120.016 119.950 -0.022 0.000 2.532 66 F HA 0.590 5.115 4.527 -0.003 0.000 0.321 66 F C 0.900 176.674 175.800 -0.045 0.000 1.089 66 F CA -1.294 56.671 58.000 -0.058 0.000 0.926 66 F CB 1.346 40.294 39.000 -0.088 0.000 1.168 66 F HN -0.320 nan 8.300 nan 0.000 0.459 67 R N 1.153 121.741 120.500 0.147 0.000 2.153 67 R HA 0.348 4.686 4.340 -0.003 0.000 0.218 67 R C 0.490 176.815 176.300 0.042 0.000 1.072 67 R CA 0.584 56.726 56.100 0.070 0.000 0.990 67 R CB 0.140 30.469 30.300 0.048 0.000 0.889 67 R HN 0.828 nan 8.270 nan 0.000 0.452 68 G N -0.213 108.605 108.800 0.030 0.000 2.579 68 G HA2 0.334 4.292 3.960 -0.003 0.000 0.292 68 G HA3 0.334 4.292 3.960 -0.003 0.000 0.292 68 G C -1.220 173.582 174.900 -0.163 0.000 1.484 68 G CA -0.566 44.503 45.100 -0.053 0.000 0.813 68 G HN 0.026 nan 8.290 nan 0.000 0.515 69 T N -2.275 112.152 114.554 -0.212 0.000 2.896 69 T HA 0.811 5.159 4.350 -0.003 0.000 0.297 69 T C -0.771 173.795 174.700 -0.222 0.000 1.108 69 T CA -0.813 61.076 62.100 -0.351 0.000 1.004 69 T CB 2.085 70.700 68.868 -0.422 0.000 1.159 69 T HN 1.271 nan 8.240 nan 0.000 0.499 70 S N 0.407 115.932 115.700 -0.291 0.000 2.672 70 S HA 0.548 5.016 4.470 -0.003 0.000 0.291 70 S C -1.789 172.654 174.600 -0.260 0.000 1.145 70 S CA -0.640 57.461 58.200 -0.166 0.000 1.013 70 S CB 0.292 63.486 63.200 -0.010 0.000 1.017 70 S HN 0.795 nan 8.310 nan 0.000 0.487 71 H N 3.139 122.081 119.070 -0.214 0.000 2.481 71 H HA 0.474 5.028 4.556 -0.003 0.000 0.333 71 H C -0.465 174.699 175.328 -0.273 0.000 1.066 71 H CA -0.469 55.518 56.048 -0.102 0.000 1.209 71 H CB 0.842 30.596 29.762 -0.013 0.000 1.445 71 H HN 0.548 nan 8.280 nan 0.000 0.488 72 H N 3.027 122.135 119.070 0.062 0.000 2.708 72 H HA 0.282 4.836 4.556 -0.003 0.000 0.320 72 H C -0.613 174.771 175.328 0.092 0.000 0.991 72 H CA -0.776 55.292 56.048 0.034 0.000 1.243 72 H CB 1.012 30.762 29.762 -0.019 0.000 1.446 72 H HN 0.667 nan 8.280 nan 0.000 0.502 73 N N 1.595 120.405 118.700 0.184 0.000 2.392 73 N HA 0.324 5.063 4.740 -0.003 0.000 0.283 73 N C -0.562 175.082 175.510 0.223 0.000 1.003 73 N CA -0.423 52.778 53.050 0.251 0.000 0.892 73 N CB 1.933 40.645 38.487 0.374 0.000 1.193 73 N HN 0.623 nan 8.380 nan 0.000 0.487 74 S N 1.225 117.033 115.700 0.179 0.000 2.705 74 S HA 0.561 5.029 4.470 -0.003 0.000 0.280 74 S C -0.552 174.105 174.600 0.095 0.000 1.174 74 S CA -0.971 57.309 58.200 0.132 0.000 0.823 74 S CB 0.977 64.232 63.200 0.092 0.000 1.162 74 S HN 0.546 nan 8.310 nan 0.000 0.487 75 N N -0.391 118.347 118.700 0.064 0.000 2.740 75 N HA -0.122 4.616 4.740 -0.003 0.000 0.248 75 N C -1.013 174.496 175.510 -0.000 0.000 1.062 75 N CA 0.911 53.977 53.050 0.027 0.000 0.704 75 N CB -1.681 36.819 38.487 0.022 0.000 0.968 75 N HN 0.682 nan 8.380 nan 0.000 0.547 76 I N 0.200 120.772 120.570 0.004 0.000 2.396 76 I HA 0.132 4.300 4.170 -0.003 0.000 0.289 76 I C 0.191 176.257 176.117 -0.086 0.000 1.056 76 I CA -0.240 61.031 61.300 -0.049 0.000 1.365 76 I CB 0.530 38.499 38.000 -0.052 0.000 1.407 76 I HN 0.186 nan 8.210 nan 0.000 0.509 77 C N 7.725 126.950 119.300 -0.124 0.000 2.319 77 C HA 0.591 5.049 4.460 -0.003 0.000 0.323 77 C C 0.096 174.974 174.990 -0.186 0.000 1.277 77 C CA -0.714 58.227 59.018 -0.128 0.000 1.517 77 C CB 0.021 27.696 27.740 -0.110 0.000 2.206 77 C HN 0.555 nan 8.230 nan 0.000 0.486 78 I N 3.355 123.797 120.570 -0.214 0.000 2.436 78 I HA 0.354 4.522 4.170 -0.003 0.000 0.289 78 I C -0.982 174.938 176.117 -0.327 0.000 1.010 78 I CA -0.010 61.078 61.300 -0.354 0.000 1.098 78 I CB 1.586 39.291 38.000 -0.491 0.000 1.266 78 I HN 0.541 nan 8.210 nan 0.000 0.434 79 D N 6.663 126.864 120.400 -0.331 0.000 2.481 79 D HA 0.335 4.973 4.640 -0.003 0.000 0.246 79 D C -0.686 175.462 176.300 -0.253 0.000 1.109 79 D CA -0.247 53.638 54.000 -0.191 0.000 0.845 79 D CB 1.606 42.358 40.800 -0.080 0.000 1.160 79 D HN 0.101 nan 8.370 nan 0.000 0.534 80 F N 1.319 121.250 119.950 -0.031 0.000 2.467 80 F HA 0.027 4.554 4.527 -0.001 0.000 0.362 80 F C 1.791 177.602 175.800 0.017 0.000 1.090 80 F CA -0.435 57.562 58.000 -0.004 0.000 1.202 80 F CB 0.972 39.977 39.000 0.008 0.000 1.113 80 F HN 0.137 nan 8.300 nan 0.000 0.541 81 V N 1.435 121.466 119.914 0.194 0.000 2.302 81 V HA -0.076 4.042 4.120 -0.003 0.000 0.243 81 V C 0.905 177.091 176.094 0.153 0.000 1.036 81 V CA 1.668 64.049 62.300 0.137 0.000 1.020 81 V CB -0.301 31.581 31.823 0.099 0.000 0.657 81 V HN 0.814 nan 8.190 nan 0.000 0.453 82 S N -0.779 115.041 115.700 0.200 0.000 2.840 82 S HA 0.275 4.743 4.470 -0.003 0.000 0.307 82 S C 0.701 175.425 174.600 0.206 0.000 1.180 82 S CA 0.039 58.329 58.200 0.150 0.000 0.846 82 S CB 1.469 64.723 63.200 0.091 0.000 1.233 82 S HN 0.349 nan 8.310 nan 0.000 0.548 83 E N 0.575 120.829 120.200 0.090 0.000 2.478 83 E HA -0.063 4.285 4.350 -0.003 0.000 0.198 83 E C 0.951 177.661 176.600 0.183 0.000 1.046 83 E CA 1.554 57.993 56.400 0.066 0.000 0.870 83 E CB -0.630 29.050 29.700 -0.034 0.000 0.818 83 E HN 0.811 nan 8.360 nan 0.000 0.527 84 T N -2.555 112.081 114.554 0.137 0.000 3.231 84 T HA 0.326 4.674 4.350 -0.003 0.000 0.292 84 T C -0.051 174.708 174.700 0.099 0.000 1.001 84 T CA -0.596 61.464 62.100 -0.067 0.000 0.920 84 T CB 0.176 68.937 68.868 -0.179 0.000 1.140 84 T HN 0.132 nan 8.240 nan 0.000 0.525 85 E N 0.265 120.694 120.200 0.382 0.000 2.307 85 E HA 0.618 4.966 4.350 -0.003 0.000 0.280 85 E C -1.814 174.964 176.600 0.297 0.000 0.900 85 E CA -0.697 55.898 56.400 0.325 0.000 0.790 85 E CB 1.796 31.590 29.700 0.156 0.000 1.261 85 E HN 0.398 nan 8.360 nan 0.000 0.405 86 A N 3.915 126.819 122.820 0.141 0.000 2.498 86 A HA 0.668 4.986 4.320 -0.003 0.000 0.298 86 A C -1.326 176.169 177.584 -0.148 0.000 1.075 86 A CA -0.927 51.019 52.037 -0.152 0.000 0.714 86 A CB 1.576 20.192 19.000 -0.640 0.000 1.299 86 A HN 0.596 nan 8.150 nan 0.000 0.407 87 N N 0.240 118.839 118.700 -0.169 0.000 2.400 87 N HA 0.600 5.338 4.740 -0.003 0.000 0.288 87 N C -1.125 174.275 175.510 -0.184 0.000 1.024 87 N CA -0.186 52.799 53.050 -0.109 0.000 0.894 87 N CB 1.873 40.337 38.487 -0.038 0.000 1.173 87 N HN 0.368 nan 8.380 nan 0.000 0.487 88 V N 1.500 121.319 119.914 -0.158 0.000 2.656 88 V HA 0.515 4.633 4.120 -0.003 0.000 0.307 88 V C 0.040 175.994 176.094 -0.234 0.000 1.051 88 V CA -0.915 61.258 62.300 -0.211 0.000 0.893 88 V CB 2.507 34.195 31.823 -0.224 0.000 0.999 88 V HN 0.546 nan 8.190 nan 0.000 0.426 89 R N 2.532 122.852 120.500 -0.300 0.000 2.534 89 R HA 0.804 5.142 4.340 -0.003 0.000 0.301 89 R C -0.595 175.525 176.300 -0.299 0.000 0.961 89 R CA -0.037 55.757 56.100 -0.510 0.000 0.871 89 R CB 1.929 31.878 30.300 -0.586 0.000 1.170 89 R HN 1.016 nan 8.270 nan 0.000 0.446 90 S N 1.372 116.928 115.700 -0.240 0.000 2.625 90 S HA 0.518 4.986 4.470 -0.003 0.000 0.271 90 S C -1.189 173.412 174.600 0.001 0.000 1.161 90 S CA -0.846 57.313 58.200 -0.068 0.000 0.820 90 S CB 1.864 65.071 63.200 0.011 0.000 1.137 90 S HN 0.244 nan 8.310 nan 0.000 0.470 91 V N 0.998 120.946 119.914 0.057 0.000 2.547 91 V HA 0.823 4.941 4.120 -0.003 0.000 0.299 91 V C -0.535 175.645 176.094 0.144 0.000 1.040 91 V CA -0.646 61.705 62.300 0.084 0.000 0.913 91 V CB 1.560 33.424 31.823 0.068 0.000 0.992 91 V HN 0.845 nan 8.190 nan 0.000 0.449 92 V N 5.978 125.976 119.914 0.140 0.000 2.656 92 V HA 0.679 4.797 4.120 -0.003 0.000 0.307 92 V C -1.321 174.827 176.094 0.091 0.000 1.051 92 V CA -0.677 61.725 62.300 0.170 0.000 0.893 92 V CB 1.923 33.905 31.823 0.266 0.000 0.999 92 V HN 0.742 nan 8.190 nan 0.000 0.426 93 L N 6.669 127.937 121.223 0.075 0.000 2.319 93 L HA 0.947 5.286 4.340 -0.003 0.000 0.281 93 L C -0.186 176.622 176.870 -0.103 0.000 1.005 93 L CA 0.016 54.818 54.840 -0.063 0.000 0.828 93 L CB 1.273 43.288 42.059 -0.073 0.000 1.227 93 L HN 0.849 nan 8.230 nan 0.000 0.415 94 A N 6.015 128.675 122.820 -0.268 0.000 2.332 94 A HA 0.795 5.114 4.320 -0.003 0.000 0.300 94 A C -1.167 176.135 177.584 -0.470 0.000 1.153 94 A CA -0.359 51.378 52.037 -0.500 0.000 0.764 94 A CB 0.597 19.299 19.000 -0.497 0.000 1.174 94 A HN 0.575 nan 8.150 nan 0.000 0.467 95 I N 2.242 122.487 120.570 -0.543 0.000 2.377 95 I HA 0.448 4.616 4.170 -0.003 0.000 0.293 95 I C -0.545 175.219 176.117 -0.588 0.000 0.987 95 I CA -0.172 60.911 61.300 -0.361 0.000 1.185 95 I CB 1.599 39.466 38.000 -0.221 0.000 1.341 95 I HN 0.626 nan 8.210 nan 0.000 0.455 96 H N 4.131 123.022 119.070 -0.298 0.000 2.589 96 H HA 0.564 5.119 4.556 -0.003 0.000 0.335 96 H C -0.621 174.399 175.328 -0.513 0.000 1.019 96 H CA -0.756 54.984 56.048 -0.514 0.000 1.213 96 H CB 1.289 30.657 29.762 -0.657 0.000 1.472 96 H HN 0.381 nan 8.280 nan 0.000 0.508 97 R N 3.423 123.761 120.500 -0.271 0.000 2.215 97 R HA 0.292 4.630 4.340 -0.003 0.000 0.336 97 R C -1.078 175.190 176.300 -0.054 0.000 0.996 97 R CA -0.580 55.447 56.100 -0.122 0.000 0.847 97 R CB 0.225 30.500 30.300 -0.043 0.000 1.127 97 R HN 0.519 nan 8.270 nan 0.000 0.465 98 Y N 1.779 122.179 120.300 0.167 0.000 2.300 98 Y HA 0.097 4.645 4.550 -0.003 0.000 0.328 98 Y C 1.807 177.736 175.900 0.049 0.000 1.270 98 Y CA -0.040 58.136 58.100 0.126 0.000 1.352 98 Y CB 1.260 39.750 38.460 0.051 0.000 1.286 98 Y HN 0.607 nan 8.280 nan 0.000 0.536 99 T N 0.380 115.031 114.554 0.162 0.000 2.770 99 T HA -0.063 4.285 4.350 -0.003 0.000 0.263 99 T C 0.588 175.324 174.700 0.060 0.000 1.039 99 T CA 0.760 62.901 62.100 0.068 0.000 1.142 99 T CB -0.050 68.820 68.868 0.005 0.000 0.868 99 T HN 0.277 nan 8.240 nan 0.000 0.435 100 K N 2.643 123.072 120.400 0.049 0.000 2.319 100 K HA 0.115 4.433 4.320 -0.003 0.000 0.265 100 K C 0.200 176.826 176.600 0.042 0.000 1.000 100 K CA 0.054 56.348 56.287 0.011 0.000 0.943 100 K CB 0.485 32.954 32.500 -0.052 0.000 0.950 100 K HN 0.220 nan 8.250 nan 0.000 0.485 101 E N 3.971 124.182 120.200 0.018 0.000 1.985 101 E HA 0.070 4.418 4.350 -0.003 0.000 0.268 101 E C -0.518 176.093 176.600 0.019 0.000 1.219 101 E CA -0.302 56.115 56.400 0.030 0.000 0.942 101 E CB -0.425 29.285 29.700 0.016 0.000 1.045 101 E HN 0.581 nan 8.360 nan 0.000 0.413 102 R N 2.167 122.700 120.500 0.055 0.000 2.690 102 R HA 0.586 4.924 4.340 -0.003 0.000 0.269 102 R C -2.926 173.455 176.300 0.134 0.000 1.037 102 R CA -1.946 54.178 56.100 0.041 0.000 0.877 102 R CB 0.292 30.548 30.300 -0.073 0.000 1.255 102 R HN 0.288 nan 8.270 nan 0.000 0.467 103 P HA 0.058 nan 4.420 nan 0.000 0.269 103 P C -0.881 176.587 177.300 0.279 0.000 1.217 103 P CA -0.052 63.142 63.100 0.157 0.000 0.783 103 P CB 0.348 32.118 31.700 0.117 0.000 0.898 104 D N 0.203 120.730 120.400 0.213 0.000 2.506 104 D HA 0.211 4.849 4.640 -0.003 0.000 0.234 104 D C 0.791 177.270 176.300 0.298 0.000 1.143 104 D CA 0.821 54.944 54.000 0.206 0.000 0.871 104 D CB 0.234 41.081 40.800 0.078 0.000 1.190 104 D HN 0.374 nan 8.370 nan 0.000 0.459 105 G N 1.407 110.439 108.800 0.387 0.000 2.335 105 G HA2 0.506 4.464 3.960 -0.003 0.000 0.316 105 G HA3 0.506 4.464 3.960 -0.003 0.000 0.316 105 G C -0.388 174.722 174.900 0.351 0.000 1.129 105 G CA -0.519 44.898 45.100 0.529 0.000 0.899 105 G HN 0.311 nan 8.290 nan 0.000 0.448 106 I N 2.781 123.432 120.570 0.135 0.000 2.378 106 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 106 I C -0.527 175.309 176.117 -0.468 0.000 0.992 106 I CA -1.163 60.027 61.300 -0.184 0.000 1.154 106 I CB 1.391 39.211 38.000 -0.299 0.000 1.315 106 I HN 0.310 nan 8.210 nan 0.000 0.448 107 L N 8.010 128.890 121.223 -0.572 0.000 2.313 107 L HA 0.516 4.854 4.340 -0.003 0.000 0.283 107 L C -1.536 175.022 176.870 -0.520 0.000 1.013 107 L CA -0.142 54.331 54.840 -0.612 0.000 0.816 107 L CB 1.099 42.842 42.059 -0.526 0.000 1.236 107 L HN 0.297 nan 8.230 nan 0.000 0.419 108 Y N 4.464 124.672 120.300 -0.154 0.000 2.369 108 Y HA 0.784 5.332 4.550 -0.003 0.000 0.337 108 Y C 0.753 176.606 175.900 -0.078 0.000 0.961 108 Y CA -0.267 57.781 58.100 -0.086 0.000 1.186 108 Y CB 1.691 40.112 38.460 -0.065 0.000 1.139 108 Y HN 0.777 nan 8.280 nan 0.000 0.494 109 G N 2.023 110.860 108.800 0.060 0.000 2.766 109 G HA2 0.682 4.640 3.960 -0.003 0.000 0.288 109 G HA3 0.682 4.640 3.960 -0.003 0.000 0.288 109 G C -1.737 173.166 174.900 0.004 0.000 1.408 109 G CA -1.068 44.028 45.100 -0.007 0.000 0.852 109 G HN 0.442 nan 8.290 nan 0.000 0.487 110 Q N -0.549 119.241 119.800 -0.016 0.000 2.356 110 Q HA 0.461 4.799 4.340 -0.003 0.000 0.270 110 Q C -1.859 174.130 176.000 -0.020 0.000 1.058 110 Q CA -0.659 55.162 55.803 0.030 0.000 0.802 110 Q CB 3.037 31.883 28.738 0.180 0.000 1.303 110 Q HN 0.519 nan 8.270 nan 0.000 0.444 111 Y N 1.058 121.363 120.300 0.008 0.000 2.341 111 Y HA 0.417 4.965 4.550 -0.003 0.000 0.337 111 Y C -0.827 174.974 175.900 -0.166 0.000 1.014 111 Y CA -0.676 57.429 58.100 0.009 0.000 1.111 111 Y CB 0.917 39.358 38.460 -0.030 0.000 1.194 111 Y HN 0.513 nan 8.280 nan 0.000 0.462 112 F N 3.503 123.557 119.950 0.172 0.000 2.347 112 F HA 0.361 4.886 4.527 -0.003 0.000 0.366 112 F C -0.386 175.452 175.800 0.064 0.000 1.107 112 F CA -0.929 57.119 58.000 0.080 0.000 1.058 112 F CB 0.832 39.857 39.000 0.041 0.000 1.236 112 F HN 0.394 nan 8.300 nan 0.000 0.456 113 D N 1.469 121.930 120.400 0.101 0.000 2.433 113 D HA 0.439 5.077 4.640 -0.003 0.000 0.236 113 D C -0.584 175.743 176.300 0.045 0.000 1.026 113 D CA -0.431 53.609 54.000 0.067 0.000 0.884 113 D CB 2.319 43.155 40.800 0.060 0.000 1.384 113 D HN 0.221 nan 8.370 nan 0.000 0.477 114 T N 0.483 115.071 114.554 0.057 0.000 2.792 114 T HA 0.486 4.834 4.350 -0.003 0.000 0.280 114 T C 0.011 174.735 174.700 0.039 0.000 0.990 114 T CA -0.699 61.420 62.100 0.032 0.000 0.960 114 T CB 1.245 70.138 68.868 0.042 0.000 0.939 114 T HN 0.248 nan 8.240 nan 0.000 0.439 115 V N 1.682 121.597 119.914 0.002 0.000 2.667 115 V HA 0.985 5.103 4.120 -0.003 0.000 0.308 115 V C -0.170 176.064 176.094 0.233 0.000 1.048 115 V CA -1.003 61.306 62.300 0.015 0.000 0.928 115 V CB 1.393 33.117 31.823 -0.165 0.000 1.004 115 V HN 0.753 nan 8.190 nan 0.000 0.444 116 V N 0.665 120.703 119.914 0.206 0.000 2.876 116 V HA 0.678 4.796 4.120 -0.003 0.000 0.312 116 V C -0.503 175.473 176.094 -0.197 0.000 1.085 116 V CA -0.987 61.364 62.300 0.084 0.000 0.945 116 V CB 1.803 33.624 31.823 -0.005 0.000 1.017 116 V HN 1.092 nan 8.190 nan 0.000 0.428 117 K N 2.559 122.555 120.400 -0.673 0.000 2.240 117 K HA 0.729 5.047 4.320 -0.003 0.000 0.271 117 K C -0.950 175.355 176.600 -0.491 0.000 1.018 117 K CA -0.548 55.144 56.287 -0.991 0.000 0.874 117 K CB 1.639 33.134 32.500 -1.676 0.000 1.098 117 K HN 1.066 nan 8.250 nan 0.000 0.458 118 V N 0.765 120.465 119.914 -0.358 0.000 2.525 118 V HA 0.330 4.449 4.120 -0.003 0.000 0.299 118 V C -0.650 175.340 176.094 -0.175 0.000 1.034 118 V CA -0.899 61.275 62.300 -0.210 0.000 0.863 118 V CB 1.565 33.306 31.823 -0.136 0.000 0.999 118 V HN 0.880 nan 8.190 nan 0.000 0.423 119 D N 3.656 123.970 120.400 -0.143 0.000 2.701 119 D HA -0.170 4.468 4.640 -0.003 0.000 0.235 119 D C 1.387 177.618 176.300 -0.114 0.000 1.155 119 D CA 2.235 56.171 54.000 -0.107 0.000 0.649 119 D CB -1.235 39.522 40.800 -0.071 0.000 1.050 119 D HN 2.018 nan 8.370 nan 0.000 0.425 120 G N -0.738 107.964 108.800 -0.164 0.000 2.176 120 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.253 120 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.253 120 G C 0.153 174.956 174.900 -0.162 0.000 0.979 120 G CA 0.604 45.614 45.100 -0.150 0.000 0.641 120 G HN 0.633 nan 8.290 nan 0.000 0.530 121 Q N -0.429 119.252 119.800 -0.199 0.000 2.330 121 Q HA 0.609 4.947 4.340 -0.003 0.000 0.269 121 Q C -0.595 175.266 176.000 -0.232 0.000 1.022 121 Q CA -0.970 54.747 55.803 -0.143 0.000 0.796 121 Q CB 0.727 29.425 28.738 -0.068 0.000 1.271 121 Q HN 0.293 nan 8.270 nan 0.000 0.450 122 W N 3.543 124.768 121.300 -0.126 0.000 2.216 122 W HA 0.427 5.085 4.660 -0.005 0.000 0.326 122 W C 0.129 176.480 176.519 -0.279 0.000 1.319 122 W CA -0.030 57.196 57.345 -0.198 0.000 1.213 122 W CB 0.823 30.142 29.460 -0.234 0.000 1.171 122 W HN 0.386 nan 8.180 nan 0.000 0.557 123 K N 2.236 122.583 120.400 -0.088 0.000 2.508 123 K HA 0.414 4.732 4.320 -0.003 0.000 0.260 123 K C -1.302 175.076 176.600 -0.371 0.000 0.949 123 K CA -1.273 54.859 56.287 -0.257 0.000 0.834 123 K CB 1.798 34.225 32.500 -0.121 0.000 1.365 123 K HN 0.064 nan 8.250 nan 0.000 0.437 124 F N 2.011 121.691 119.950 -0.450 0.000 2.504 124 F HA 0.112 4.638 4.527 -0.002 0.000 0.369 124 F C 1.658 177.271 175.800 -0.311 0.000 1.082 124 F CA 0.092 57.762 58.000 -0.551 0.000 1.216 124 F CB 0.779 39.080 39.000 -1.165 0.000 1.108 124 F HN 0.565 nan 8.300 nan 0.000 0.554 125 K N 1.971 122.390 120.400 0.032 0.000 2.287 125 K HA 0.196 4.514 4.320 -0.003 0.000 0.199 125 K C 0.327 176.970 176.600 0.071 0.000 1.061 125 K CA 0.221 56.542 56.287 0.056 0.000 0.976 125 K CB 0.498 33.023 32.500 0.042 0.000 0.898 125 K HN 0.636 nan 8.250 nan 0.000 0.492 126 R N 0.378 120.914 120.500 0.060 0.000 2.604 126 R HA 0.338 4.677 4.340 -0.003 0.000 0.281 126 R C -1.572 174.729 176.300 0.002 0.000 1.020 126 R CA -0.718 55.404 56.100 0.036 0.000 0.899 126 R CB 1.447 31.767 30.300 0.033 0.000 1.205 126 R HN -0.032 nan 8.270 nan 0.000 0.450 127 R N 2.527 122.995 120.500 -0.053 0.000 2.513 127 R HA 0.238 4.577 4.340 -0.003 0.000 0.301 127 R C -1.201 175.103 176.300 0.006 0.000 0.968 127 R CA -0.822 55.231 56.100 -0.077 0.000 0.872 127 R CB 2.386 32.522 30.300 -0.274 0.000 1.177 127 R HN 0.606 nan 8.270 nan 0.000 0.444 128 E N 3.777 124.060 120.200 0.138 0.000 2.185 128 E HA 0.187 4.535 4.350 -0.003 0.000 0.261 128 E C -1.367 175.358 176.600 0.209 0.000 0.879 128 E CA -0.854 55.614 56.400 0.113 0.000 0.756 128 E CB 1.327 31.081 29.700 0.089 0.000 1.152 128 E HN 0.299 nan 8.360 nan 0.000 0.416 129 L N 4.933 126.233 121.223 0.127 0.000 2.290 129 L HA 0.411 4.749 4.340 -0.003 0.000 0.284 129 L C -0.792 176.091 176.870 0.022 0.000 1.078 129 L CA 0.012 54.828 54.840 -0.040 0.000 0.815 129 L CB 0.656 42.714 42.059 -0.002 0.000 1.162 129 L HN 0.518 nan 8.230 nan 0.000 0.435 130 R N 3.373 123.887 120.500 0.022 0.000 2.387 130 R HA 0.469 4.807 4.340 -0.003 0.000 0.314 130 R C -0.721 175.591 176.300 0.020 0.000 0.958 130 R CA -0.637 55.490 56.100 0.044 0.000 0.846 130 R CB 1.429 31.776 30.300 0.079 0.000 1.147 130 R HN 0.575 nan 8.270 nan 0.000 0.447 131 T N 2.865 117.434 114.554 0.025 0.000 2.738 131 T HA 0.152 4.501 4.350 -0.003 0.000 0.298 131 T C 0.455 175.174 174.700 0.032 0.000 0.962 131 T CA -0.234 61.878 62.100 0.019 0.000 0.972 131 T CB 1.034 69.919 68.868 0.029 0.000 0.928 131 T HN 0.445 nan 8.240 nan 0.000 0.474 135 T N 2.018 116.651 114.554 0.132 0.000 2.881 135 T HA 0.580 4.928 4.350 -0.003 0.000 0.291 135 T C -0.772 174.045 174.700 0.195 0.000 0.990 135 T CA -0.437 61.760 62.100 0.162 0.000 0.976 135 T CB 1.082 70.059 68.868 0.181 0.000 0.970 135 T HN 0.880 nan 8.240 nan 0.000 0.438 136 D N 1.040 121.549 120.400 0.182 0.000 2.811 136 D HA -0.174 4.464 4.640 -0.003 0.000 0.231 136 D C -0.320 176.155 176.300 0.291 0.000 1.157 136 D CA 0.998 55.112 54.000 0.190 0.000 0.716 136 D CB -0.897 40.009 40.800 0.176 0.000 1.077 136 D HN 0.532 nan 8.370 nan 0.000 0.428 137 Y N 0.772 121.144 120.300 0.121 0.000 2.392 137 Y HA 0.243 4.791 4.550 -0.003 0.000 0.323 137 Y C 1.836 177.800 175.900 0.107 0.000 1.291 137 Y CA -0.354 57.844 58.100 0.163 0.000 1.345 137 Y CB 0.682 39.177 38.460 0.059 0.000 1.320 137 Y HN 0.129 nan 8.280 nan 0.000 0.518 138 H N 0.316 119.094 119.070 -0.487 0.000 2.652 138 H HA 0.352 4.906 4.556 -0.003 0.000 0.274 138 H C -1.164 173.954 175.328 -0.350 0.000 1.021 138 H CA 0.109 55.925 56.048 -0.388 0.000 1.187 138 H CB -0.665 28.901 29.762 -0.327 0.000 1.505 138 H HN 0.162 nan 8.280 nan 0.000 0.530 139 V N 1.511 120.962 119.914 -0.771 0.000 2.444 139 V HA 0.203 4.322 4.120 -0.003 0.000 0.294 139 V C 1.013 177.073 176.094 -0.057 0.000 1.022 139 V CA -0.557 61.514 62.300 -0.382 0.000 0.850 139 V CB 1.994 33.608 31.823 -0.348 0.000 0.992 139 V HN 0.233 nan 8.190 nan 0.000 0.426 140 R N 3.258 123.738 120.500 -0.033 0.000 2.087 140 R HA 0.373 4.711 4.340 -0.003 0.000 0.216 140 R C 1.016 177.348 176.300 0.052 0.000 1.114 140 R CA 0.837 56.950 56.100 0.021 0.000 1.002 140 R CB -0.097 30.203 30.300 -0.001 0.000 0.903 140 R HN 1.030 nan 8.270 nan 0.000 0.445 141 A N 0.380 123.232 122.820 0.054 0.000 2.445 141 A HA 0.679 4.997 4.320 -0.003 0.000 0.242 141 A C 0.198 177.860 177.584 0.131 0.000 1.075 141 A CA 0.299 52.389 52.037 0.088 0.000 0.777 141 A CB 0.132 19.195 19.000 0.105 0.000 1.013 141 A HN 1.064 nan 8.150 nan 0.000 0.493 142 A N 2.132 125.021 122.820 0.115 0.000 2.608 142 A HA 0.608 4.926 4.320 -0.003 0.000 0.292 142 A C -1.016 176.619 177.584 0.085 0.000 1.066 142 A CA -0.907 51.200 52.037 0.117 0.000 0.676 142 A CB 0.838 19.895 19.000 0.096 0.000 1.277 142 A HN 0.742 nan 8.150 nan 0.000 0.413 143 N N 2.310 121.055 118.700 0.076 0.000 2.444 143 N HA 0.468 5.207 4.740 -0.003 0.000 0.271 143 N C -2.616 172.909 175.510 0.024 0.000 1.069 143 N CA -0.965 52.108 53.050 0.038 0.000 0.965 143 N CB 1.108 39.609 38.487 0.024 0.000 1.092 143 N HN 0.435 nan 8.380 nan 0.000 0.476 144 P HA 0.157 nan 4.420 nan 0.000 0.274 144 P C 1.150 178.444 177.300 -0.010 0.000 1.237 144 P CA -0.403 62.701 63.100 0.006 0.000 0.793 144 P CB 0.971 32.672 31.700 0.001 0.000 0.977 145 I N -2.727 117.846 120.570 0.004 0.000 2.676 145 I HA 0.175 4.344 4.170 -0.003 0.000 0.259 145 I C 1.167 177.270 176.117 -0.023 0.000 1.194 145 I CA 0.870 62.173 61.300 0.006 0.000 1.473 145 I CB -1.023 37.005 38.000 0.045 0.000 1.096 145 I HN 0.547 nan 8.210 nan 0.000 0.443 146 G N 2.190 110.978 108.800 -0.021 0.000 2.165 146 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.226 146 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.226 146 G C 0.279 175.172 174.900 -0.011 0.000 1.035 146 G CA 0.113 45.197 45.100 -0.026 0.000 0.744 146 G HN 0.652 nan 8.290 nan 0.000 0.501 147 R N 0.399 120.898 120.500 -0.003 0.000 2.538 147 R HA 0.475 4.814 4.340 -0.003 0.000 0.282 147 R C 1.078 177.377 176.300 -0.002 0.000 1.009 147 R CA 0.444 56.545 56.100 0.001 0.000 1.063 147 R CB 0.195 30.496 30.300 0.001 0.000 0.945 147 R HN 0.863 nan 8.270 nan 0.000 0.414 148 A N 3.402 126.222 122.820 -0.001 0.000 2.462 148 A HA 0.379 4.697 4.320 -0.003 0.000 0.243 148 A C 0.374 177.956 177.584 -0.003 0.000 1.076 148 A CA 0.207 52.243 52.037 -0.002 0.000 0.773 148 A CB 0.453 19.453 19.000 -0.000 0.000 1.010 148 A HN 0.934 nan 8.150 nan 0.000 0.493 149 E N 0.000 120.198 120.200 -0.003 0.000 2.725 149 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 149 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 149 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440