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 2xfz_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.640 176.600 0.066 0.000 0.988 11 K CA 0.000 56.344 56.287 0.095 0.000 0.838 11 K CB 0.000 32.534 32.500 0.056 0.000 1.064 12 R N 1.200 121.786 120.500 0.144 0.000 2.893 12 R HA 0.387 4.727 4.340 -0.000 0.000 0.245 12 R C -1.058 175.336 176.300 0.157 0.000 1.192 12 R CA -0.351 55.813 56.100 0.108 0.000 1.077 12 R CB 1.249 31.607 30.300 0.096 0.000 1.253 12 R HN -0.050 nan 8.270 nan 0.000 0.505 13 Q N 1.527 121.391 119.800 0.106 0.000 2.589 13 Q HA 0.258 4.598 4.340 -0.000 0.000 0.245 13 Q C -1.197 174.855 176.000 0.086 0.000 0.931 13 Q CA -0.670 55.202 55.803 0.115 0.000 0.730 13 Q CB 2.156 30.926 28.738 0.053 0.000 1.315 13 Q HN 0.467 nan 8.270 nan 0.000 0.469 14 V N -1.362 118.608 119.914 0.095 0.000 2.532 14 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 14 V C 0.875 177.000 176.094 0.053 0.000 1.041 14 V CA -0.107 62.230 62.300 0.061 0.000 0.926 14 V CB 1.342 33.196 31.823 0.052 0.000 0.992 14 V HN 0.732 nan 8.190 nan 0.000 0.457 15 A N 3.136 125.979 122.820 0.038 0.000 1.825 15 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 15 A C 1.629 179.228 177.584 0.026 0.000 1.206 15 A CA 1.621 53.677 52.037 0.030 0.000 0.609 15 A CB -0.746 18.268 19.000 0.023 0.000 0.851 15 A HN 1.114 nan 8.150 nan 0.000 0.445 16 S N -1.355 114.358 115.700 0.021 0.000 2.562 16 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 16 S C 0.292 174.902 174.600 0.016 0.000 1.281 16 S CA 0.007 58.216 58.200 0.015 0.000 1.045 16 S CB 0.940 64.146 63.200 0.010 0.000 0.962 16 S HN 0.895 nan 8.310 nan 0.000 0.503 17 G N 2.956 111.763 108.800 0.010 0.000 3.137 17 G HA2 0.667 4.627 3.960 -0.000 0.000 0.196 17 G HA3 0.667 4.627 3.960 -0.000 0.000 0.196 17 G C -1.168 173.734 174.900 0.003 0.000 1.135 17 G CA -0.609 44.498 45.100 0.012 0.000 0.803 17 G HN 0.767 nan 8.290 nan 0.000 0.619 18 R N -1.412 119.091 120.500 0.006 0.000 2.664 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 18 R C -1.941 174.353 176.300 -0.010 0.000 1.046 18 R CA -0.421 55.664 56.100 -0.025 0.000 0.885 18 R CB 2.005 32.306 30.300 0.001 0.000 1.254 18 R HN 1.024 nan 8.270 nan 0.000 0.465 19 A N 2.632 125.395 122.820 -0.095 0.000 2.398 19 A HA 0.615 4.935 4.320 -0.000 0.000 0.301 19 A C -1.959 175.546 177.584 -0.132 0.000 1.041 19 A CA -0.451 51.571 52.037 -0.025 0.000 0.711 19 A CB 0.958 19.952 19.000 -0.010 0.000 1.240 19 A HN 0.553 nan 8.150 nan 0.000 0.420 20 Y N 1.217 121.534 120.300 0.029 0.000 2.387 20 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 20 Y C -0.098 175.835 175.900 0.055 0.000 1.067 20 Y CA -0.544 57.577 58.100 0.036 0.000 1.114 20 Y CB 1.823 40.299 38.460 0.027 0.000 1.208 20 Y HN 0.522 nan 8.280 nan 0.000 0.458 21 I N 2.712 123.398 120.570 0.193 0.000 2.406 21 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 21 I C -1.057 175.173 176.117 0.188 0.000 0.999 21 I CA -0.689 60.699 61.300 0.145 0.000 1.124 21 I CB 1.057 39.093 38.000 0.061 0.000 1.289 21 I HN 0.562 nan 8.210 nan 0.000 0.441 22 H N 5.620 124.730 119.070 0.065 0.000 2.906 22 H HA 0.821 5.377 4.556 -0.000 0.000 0.324 22 H C -1.186 174.154 175.328 0.019 0.000 0.973 22 H CA -0.575 55.499 56.048 0.042 0.000 1.321 22 H CB 1.387 31.171 29.762 0.037 0.000 1.535 22 H HN 0.580 nan 8.280 nan 0.000 0.518 23 A N 4.306 126.954 122.820 -0.287 0.000 2.545 23 A HA 0.474 4.794 4.320 -0.000 0.000 0.300 23 A C -0.525 176.870 177.584 -0.316 0.000 1.252 23 A CA -0.420 51.486 52.037 -0.219 0.000 0.753 23 A CB 0.186 19.094 19.000 -0.153 0.000 1.144 23 A HN 0.698 nan 8.150 nan 0.000 0.457 24 S N 1.198 116.759 115.700 -0.232 0.000 2.616 24 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 24 S C 0.515 175.068 174.600 -0.077 0.000 1.234 24 S CA -0.432 57.693 58.200 -0.125 0.000 1.028 24 S CB 0.225 63.445 63.200 0.034 0.000 0.988 24 S HN 0.495 nan 8.310 nan 0.000 0.522 25 Y N 1.229 121.523 120.300 -0.010 0.000 2.516 25 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 25 Y C 2.085 177.987 175.900 0.004 0.000 1.166 25 Y CA 0.994 59.090 58.100 -0.007 0.000 1.350 25 Y CB -0.754 37.699 38.460 -0.011 0.000 0.967 25 Y HN 0.633 nan 8.280 nan 0.000 0.568 26 N N -0.609 118.178 118.700 0.144 0.000 2.415 26 N HA 0.020 4.760 4.740 -0.000 0.000 0.174 26 N C 0.019 175.566 175.510 0.063 0.000 1.048 26 N CA 0.501 53.610 53.050 0.098 0.000 0.895 26 N CB 0.216 38.765 38.487 0.104 0.000 1.036 26 N HN 0.327 nan 8.380 nan 0.000 0.449 27 N N -1.321 117.410 118.700 0.052 0.000 3.127 27 N HA 0.177 4.917 4.740 -0.000 0.000 0.239 27 N C -2.098 173.435 175.510 0.038 0.000 1.407 27 N CA -0.246 52.834 53.050 0.050 0.000 0.891 27 N CB 1.233 39.767 38.487 0.079 0.000 1.447 27 N HN -0.305 nan 8.380 nan 0.000 0.507 28 T N 1.644 116.228 114.554 0.050 0.000 2.847 28 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 28 T C -0.826 173.938 174.700 0.106 0.000 0.998 28 T CA -0.365 61.766 62.100 0.051 0.000 0.967 28 T CB 0.229 69.109 68.868 0.019 0.000 0.954 28 T HN 0.443 nan 8.240 nan 0.000 0.441 29 I N 4.510 125.174 120.570 0.156 0.000 2.474 29 I HA 0.719 4.889 4.170 -0.000 0.000 0.294 29 I C -0.801 175.427 176.117 0.185 0.000 1.005 29 I CA -1.108 60.303 61.300 0.185 0.000 1.113 29 I CB 1.119 39.226 38.000 0.179 0.000 1.289 29 I HN 0.440 nan 8.210 nan 0.000 0.436 30 V N 3.041 123.068 119.914 0.188 0.000 2.487 30 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 30 V C -0.525 175.700 176.094 0.218 0.000 1.028 30 V CA -0.276 62.129 62.300 0.174 0.000 0.860 30 V CB 1.343 33.238 31.823 0.120 0.000 0.991 30 V HN 0.788 nan 8.190 nan 0.000 0.427 31 T N 5.850 120.532 114.554 0.214 0.000 2.879 31 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 31 T C -0.667 174.154 174.700 0.203 0.000 0.993 31 T CA -0.396 61.838 62.100 0.222 0.000 0.975 31 T CB 0.777 69.723 68.868 0.129 0.000 0.981 31 T HN 0.694 nan 8.240 nan 0.000 0.439 32 I N 5.295 125.953 120.570 0.146 0.000 2.331 32 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 32 I C 1.329 177.491 176.117 0.075 0.000 0.998 32 I CA -0.604 60.754 61.300 0.096 0.000 1.267 32 I CB 1.620 39.637 38.000 0.028 0.000 1.386 32 I HN 0.737 nan 8.210 nan 0.000 0.476 33 T N 1.412 116.031 114.554 0.108 0.000 2.769 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.258 33 T C -0.482 174.245 174.700 0.044 0.000 1.008 33 T CA -0.458 61.691 62.100 0.081 0.000 1.021 33 T CB 1.472 70.433 68.868 0.156 0.000 1.788 33 T HN 0.638 nan 8.240 nan 0.000 0.577 34 D N -1.193 119.237 120.400 0.050 0.000 2.758 34 D HA 0.486 5.126 4.640 -0.000 0.000 0.279 34 D C -2.474 173.852 176.300 0.043 0.000 1.111 34 D CA -1.847 52.174 54.000 0.035 0.000 1.109 34 D CB 0.178 40.994 40.800 0.027 0.000 1.428 34 D HN 0.209 nan 8.370 nan 0.000 0.586 35 P HA 0.018 nan 4.420 nan 0.000 0.234 35 P C -0.502 176.820 177.300 0.036 0.000 1.162 35 P CA 1.190 64.308 63.100 0.030 0.000 0.759 35 P CB 0.115 31.830 31.700 0.024 0.000 0.813 36 D N -3.326 117.098 120.400 0.041 0.000 2.482 36 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 36 D C 1.387 177.718 176.300 0.052 0.000 1.073 36 D CA 0.736 54.759 54.000 0.038 0.000 0.892 36 D CB 0.049 40.863 40.800 0.024 0.000 1.202 36 D HN 0.059 nan 8.370 nan 0.000 0.496 37 G N 0.464 109.303 108.800 0.066 0.000 2.198 37 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.156 37 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.156 37 G C -0.530 174.379 174.900 0.015 0.000 1.012 37 G CA -0.694 44.455 45.100 0.081 0.000 0.692 37 G HN 0.234 nan 8.290 nan 0.000 0.492 38 N N 2.613 121.321 118.700 0.013 0.000 2.439 38 N HA 0.397 5.137 4.740 -0.000 0.000 0.243 38 N C -2.658 172.850 175.510 -0.003 0.000 1.088 38 N CA -1.499 51.547 53.050 -0.007 0.000 0.940 38 N CB 0.952 39.439 38.487 -0.000 0.000 1.180 38 N HN 0.074 nan 8.380 nan 0.000 0.505 39 P HA -0.175 nan 4.420 nan 0.000 0.267 39 P C 0.272 177.554 177.300 -0.029 0.000 1.158 39 P CA 0.499 63.598 63.100 -0.002 0.000 0.756 39 P CB 0.602 32.299 31.700 -0.005 0.000 0.766 40 I N -0.682 119.842 120.570 -0.077 0.000 3.971 40 I HA 0.212 4.382 4.170 -0.000 0.000 0.303 40 I C 1.059 176.998 176.117 -0.297 0.000 1.233 40 I CA 0.999 62.127 61.300 -0.286 0.000 1.346 40 I CB -0.206 37.565 38.000 -0.381 0.000 1.273 40 I HN 0.402 nan 8.210 nan 0.000 0.448 41 T N 0.693 115.201 114.554 -0.077 0.000 2.676 41 T HA 0.436 4.786 4.350 -0.000 0.000 0.308 41 T C -2.332 172.476 174.700 0.180 0.000 1.740 41 T CA -0.628 61.479 62.100 0.012 0.000 0.982 41 T CB 1.077 69.864 68.868 -0.136 0.000 1.724 41 T HN 0.280 nan 8.240 nan 0.000 0.497 42 W N 0.173 121.450 121.300 -0.039 0.000 2.962 42 W HA 0.836 5.496 4.660 -0.000 0.000 0.405 42 W C -1.081 175.434 176.519 -0.007 0.000 1.121 42 W CA -0.483 56.852 57.345 -0.017 0.000 1.164 42 W CB 0.562 30.012 29.460 -0.016 0.000 1.489 42 W HN 1.075 nan 8.180 nan 0.000 0.599 43 S N 0.270 116.087 115.700 0.194 0.000 2.688 43 S HA 0.592 5.062 4.470 -0.000 0.000 0.266 43 S C -1.191 173.527 174.600 0.197 0.000 1.061 43 S CA 0.265 58.469 58.200 0.006 0.000 0.844 43 S CB 0.511 63.652 63.200 -0.098 0.000 1.103 43 S HN 1.697 nan 8.310 nan 0.000 0.471 44 S N 0.035 115.806 115.700 0.118 0.000 2.707 44 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 44 S C 1.207 175.863 174.600 0.093 0.000 1.031 44 S CA 0.220 58.499 58.200 0.133 0.000 0.866 44 S CB 0.010 63.332 63.200 0.204 0.000 1.114 44 S HN 2.091 nan 8.310 nan 0.000 0.465 45 G N 1.244 110.101 108.800 0.094 0.000 2.869 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.240 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.240 45 G C 1.396 176.364 174.900 0.113 0.000 1.143 45 G CA 2.069 47.233 45.100 0.107 0.000 0.749 45 G HN 1.768 nan 8.290 nan 0.000 0.646 46 G N -0.231 108.633 108.800 0.105 0.000 2.402 46 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 46 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 46 G C 1.832 176.754 174.900 0.037 0.000 1.162 46 G CA 1.523 46.675 45.100 0.086 0.000 0.777 46 G HN 0.516 nan 8.290 nan 0.000 0.539 47 V N 2.009 121.940 119.914 0.028 0.000 2.317 47 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 47 V C 2.794 178.835 176.094 -0.089 0.000 1.065 47 V CA 1.435 63.698 62.300 -0.062 0.000 1.049 47 V CB -0.553 31.186 31.823 -0.139 0.000 0.651 47 V HN 0.279 nan 8.190 nan 0.000 0.450 48 I N 0.583 121.104 120.570 -0.082 0.000 2.090 48 I HA -0.048 4.122 4.170 -0.000 0.000 0.236 48 I C 2.027 178.041 176.117 -0.172 0.000 1.064 48 I CA 2.352 63.568 61.300 -0.139 0.000 1.324 48 I CB -1.583 36.314 38.000 -0.173 0.000 1.044 48 I HN 0.515 nan 8.210 nan 0.000 0.399 49 G N -2.588 106.105 108.800 -0.177 0.000 4.386 49 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 49 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 49 G C 0.179 175.009 174.900 -0.115 0.000 0.758 49 G CA -0.499 44.496 45.100 -0.175 0.000 0.861 49 G HN 0.233 nan 8.290 nan 0.000 0.642 50 Y N 0.584 120.863 120.300 -0.034 0.000 2.289 50 Y HA 0.657 5.207 4.550 -0.000 0.000 0.332 50 Y C 0.676 176.575 175.900 -0.001 0.000 1.324 50 Y CA -0.123 57.965 58.100 -0.020 0.000 1.478 50 Y CB 1.164 39.599 38.460 -0.042 0.000 1.378 50 Y HN 0.006 nan 8.280 nan 0.000 0.558 51 K N -0.141 120.388 120.400 0.214 0.000 2.598 51 K HA 0.440 4.760 4.320 -0.000 0.000 0.271 51 K C -0.264 176.378 176.600 0.069 0.000 0.947 51 K CA 0.283 56.638 56.287 0.113 0.000 0.854 51 K CB 1.558 34.113 32.500 0.093 0.000 1.401 51 K HN 0.843 nan 8.250 nan 0.000 0.415 52 G N 1.551 110.383 108.800 0.053 0.000 2.527 52 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.262 52 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.262 52 G C 0.716 175.629 174.900 0.021 0.000 1.153 52 G CA 0.562 45.683 45.100 0.036 0.000 0.954 52 G HN 0.668 nan 8.290 nan 0.000 0.552 53 S N 0.596 116.299 115.700 0.005 0.000 2.387 53 S HA 0.015 4.485 4.470 -0.000 0.000 0.226 53 S C 1.636 176.208 174.600 -0.046 0.000 1.026 53 S CA 1.457 59.653 58.200 -0.007 0.000 0.972 53 S CB -0.237 62.959 63.200 -0.007 0.000 0.814 53 S HN 0.558 nan 8.310 nan 0.000 0.477 54 R N 1.265 121.709 120.500 -0.093 0.000 4.559 54 R HA 0.177 4.517 4.340 -0.000 0.000 0.177 54 R C 0.564 176.717 176.300 -0.245 0.000 1.875 54 R CA 0.251 56.206 56.100 -0.243 0.000 1.509 54 R CB -0.121 29.960 30.300 -0.364 0.000 1.395 54 R HN 0.348 nan 8.270 nan 0.000 0.830 55 K N -1.193 119.143 120.400 -0.108 0.000 2.705 55 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 55 K C 1.584 178.175 176.600 -0.015 0.000 1.624 55 K CA 0.365 56.636 56.287 -0.027 0.000 1.197 55 K CB 0.753 33.275 32.500 0.036 0.000 1.603 55 K HN 0.354 nan 8.250 nan 0.000 0.597 56 G N 1.365 110.156 108.800 -0.015 0.000 2.744 56 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.211 56 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.211 56 G C 0.605 175.493 174.900 -0.019 0.000 1.143 56 G CA 0.613 45.711 45.100 -0.004 0.000 0.788 56 G HN 0.161 nan 8.290 nan 0.000 0.534 57 T N 1.801 116.329 114.554 -0.043 0.000 2.930 57 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 57 T C -0.236 174.466 174.700 0.002 0.000 1.045 57 T CA -1.061 61.018 62.100 -0.034 0.000 1.134 57 T CB 1.615 70.428 68.868 -0.091 0.000 0.961 57 T HN -0.014 nan 8.240 nan 0.000 0.545 58 P HA -0.190 nan 4.420 nan 0.000 0.215 58 P C 1.250 178.626 177.300 0.128 0.000 1.157 58 P CA 1.211 64.346 63.100 0.058 0.000 0.868 58 P CB -0.236 31.497 31.700 0.054 0.000 0.788 59 Y N 1.793 122.103 120.300 0.018 0.000 2.139 59 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 59 Y C 2.535 178.506 175.900 0.118 0.000 1.179 59 Y CA 1.232 59.370 58.100 0.063 0.000 1.161 59 Y CB -1.535 36.970 38.460 0.075 0.000 0.970 59 Y HN -0.021 nan 8.280 nan 0.000 0.511 60 A N 0.847 123.644 122.820 -0.038 0.000 1.849 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 60 A C 2.612 180.177 177.584 -0.031 0.000 1.202 60 A CA 2.903 54.913 52.037 -0.044 0.000 0.629 60 A CB -1.742 17.258 19.000 -0.000 0.000 0.834 60 A HN 0.720 nan 8.150 nan 0.000 0.447 61 A N -0.836 121.989 122.820 0.009 0.000 1.940 61 A HA -0.346 3.974 4.320 -0.000 0.000 0.221 61 A C 2.201 179.798 177.584 0.022 0.000 1.190 61 A CA 2.458 54.507 52.037 0.020 0.000 0.647 61 A CB -0.843 18.169 19.000 0.020 0.000 0.821 61 A HN 0.766 nan 8.150 nan 0.000 0.457 62 Q N -0.346 119.480 119.800 0.042 0.000 1.895 62 Q HA -0.210 4.130 4.340 -0.000 0.000 0.217 62 Q C 2.044 178.057 176.000 0.021 0.000 1.003 62 Q CA 2.139 57.981 55.803 0.066 0.000 0.871 62 Q CB -0.391 28.451 28.738 0.173 0.000 0.941 62 Q HN 0.649 nan 8.270 nan 0.000 0.421 63 L N 0.562 121.763 121.223 -0.036 0.000 2.085 63 L HA -0.325 4.015 4.340 -0.000 0.000 0.218 63 L C 2.629 179.470 176.870 -0.049 0.000 1.080 63 L CA 1.324 56.123 54.840 -0.069 0.000 0.776 63 L CB -1.077 40.860 42.059 -0.204 0.000 0.891 63 L HN 0.456 nan 8.230 nan 0.000 0.437 64 A N 0.423 123.220 122.820 -0.039 0.000 1.837 64 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 64 A C 2.588 180.174 177.584 0.002 0.000 1.210 64 A CA 2.311 54.340 52.037 -0.012 0.000 0.632 64 A CB -1.192 17.820 19.000 0.020 0.000 0.843 64 A HN 0.411 nan 8.150 nan 0.000 0.448 65 A N -0.785 122.047 122.820 0.019 0.000 2.009 65 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 65 A C 2.202 179.794 177.584 0.014 0.000 1.175 65 A CA 1.945 53.996 52.037 0.025 0.000 0.651 65 A CB -0.729 18.287 19.000 0.028 0.000 0.815 65 A HN 0.532 nan 8.150 nan 0.000 0.459 66 L N -1.097 120.131 121.223 0.008 0.000 2.007 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 66 L C 2.528 179.393 176.870 -0.009 0.000 1.073 66 L CA 1.616 56.459 54.840 0.005 0.000 0.744 66 L CB -0.691 41.374 42.059 0.011 0.000 0.898 66 L HN 0.419 nan 8.230 nan 0.000 0.435 67 D N 0.288 120.673 120.400 -0.025 0.000 2.190 67 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 67 D C 1.957 178.228 176.300 -0.047 0.000 0.992 67 D CA 1.360 55.333 54.000 -0.046 0.000 0.854 67 D CB 0.357 41.113 40.800 -0.072 0.000 0.936 67 D HN 0.315 nan 8.370 nan 0.000 0.462 68 A N 1.128 123.931 122.820 -0.030 0.000 1.828 68 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 68 A C 2.498 180.075 177.584 -0.011 0.000 1.203 68 A CA 2.577 54.602 52.037 -0.018 0.000 0.614 68 A CB -1.204 17.808 19.000 0.021 0.000 0.844 68 A HN 0.286 nan 8.150 nan 0.000 0.445 69 A N -0.351 122.470 122.820 0.002 0.000 1.933 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 69 A C 2.107 179.696 177.584 0.008 0.000 1.175 69 A CA 2.181 54.222 52.037 0.007 0.000 0.628 69 A CB -0.544 18.462 19.000 0.010 0.000 0.814 69 A HN 0.619 nan 8.150 nan 0.000 0.444 70 K N -0.035 120.366 120.400 0.002 0.000 2.113 70 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 70 K C 1.909 178.515 176.600 0.011 0.000 1.047 70 K CA 1.972 58.261 56.287 0.003 0.000 0.928 70 K CB -0.154 32.341 32.500 -0.009 0.000 0.716 70 K HN 0.494 nan 8.250 nan 0.000 0.446 71 K N -0.421 119.981 120.400 0.004 0.000 2.098 71 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 71 K C 2.150 178.798 176.600 0.081 0.000 1.051 71 K CA 0.770 57.074 56.287 0.029 0.000 0.957 71 K CB -0.043 32.448 32.500 -0.016 0.000 0.738 71 K HN 0.192 nan 8.250 nan 0.000 0.447 72 A N 1.690 124.530 122.820 0.033 0.000 1.986 72 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 72 A C 2.097 179.745 177.584 0.106 0.000 1.171 72 A CA 1.473 53.530 52.037 0.034 0.000 0.640 72 A CB -0.467 18.533 19.000 0.001 0.000 0.811 72 A HN 0.160 nan 8.150 nan 0.000 0.451 73 M N -0.475 119.173 119.600 0.080 0.000 2.082 73 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 73 M C 2.555 178.915 176.300 0.099 0.000 1.069 73 M CA 1.694 57.037 55.300 0.072 0.000 1.102 73 M CB -1.674 30.951 32.600 0.043 0.000 1.336 73 M HN 0.509 nan 8.290 nan 0.000 0.404 74 A N -0.144 122.752 122.820 0.126 0.000 1.896 74 A HA -0.228 4.091 4.320 -0.000 0.000 0.220 74 A C 1.813 179.444 177.584 0.078 0.000 1.206 74 A CA 1.939 54.031 52.037 0.091 0.000 0.647 74 A CB -1.318 17.746 19.000 0.106 0.000 0.828 74 A HN 0.534 nan 8.150 nan 0.000 0.455 75 Y N -0.514 119.788 120.300 0.003 0.000 2.578 75 Y HA 0.347 4.897 4.550 -0.000 0.000 0.297 75 Y C 1.598 177.503 175.900 0.008 0.000 1.176 75 Y CA -0.021 58.084 58.100 0.008 0.000 1.315 75 Y CB -0.688 37.780 38.460 0.014 0.000 1.031 75 Y HN 0.534 nan 8.280 nan 0.000 0.524 76 G N 1.231 110.123 108.800 0.153 0.000 2.636 76 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 76 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 76 G C -0.620 174.329 174.900 0.081 0.000 1.018 76 G CA -0.152 45.001 45.100 0.088 0.000 1.308 76 G HN 0.139 nan 8.290 nan 0.000 0.514 77 M N 0.673 120.313 119.600 0.066 0.000 2.436 77 M HA 0.795 5.275 4.480 -0.000 0.000 0.331 77 M C 0.572 176.890 176.300 0.030 0.000 1.135 77 M CA -0.540 54.787 55.300 0.044 0.000 0.987 77 M CB 2.036 34.657 32.600 0.034 0.000 1.687 77 M HN 0.394 nan 8.290 nan 0.000 0.445 78 Q N 0.384 120.197 119.800 0.022 0.000 2.035 78 Q HA 0.343 4.683 4.340 -0.000 0.000 0.158 78 Q C -0.521 175.485 176.000 0.009 0.000 0.557 78 Q CA 0.395 56.207 55.803 0.015 0.000 0.817 78 Q CB 0.262 29.010 28.738 0.015 0.000 1.066 78 Q HN 0.757 nan 8.270 nan 0.000 0.353 79 S N 1.610 117.314 115.700 0.007 0.000 2.422 79 S HA 0.652 5.122 4.470 -0.000 0.000 0.298 79 S C -0.244 174.355 174.600 -0.002 0.000 1.118 79 S CA -0.508 57.693 58.200 0.002 0.000 1.083 79 S CB 0.721 63.922 63.200 0.002 0.000 0.971 79 S HN 0.443 nan 8.310 nan 0.000 0.478 80 V N 0.051 119.959 119.914 -0.010 0.000 2.711 80 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 80 V C -0.840 175.232 176.094 -0.038 0.000 1.097 80 V CA -1.081 61.208 62.300 -0.019 0.000 0.906 80 V CB 0.882 32.696 31.823 -0.015 0.000 1.015 80 V HN 0.689 nan 8.190 nan 0.000 0.427 81 D N 2.458 122.827 120.400 -0.052 0.000 2.349 81 D HA 0.528 5.168 4.640 -0.000 0.000 0.239 81 D C -0.242 175.990 176.300 -0.113 0.000 1.315 81 D CA 0.280 54.235 54.000 -0.075 0.000 0.937 81 D CB 0.941 41.690 40.800 -0.085 0.000 1.133 81 D HN 0.596 nan 8.370 nan 0.000 0.489 82 V N 0.597 120.433 119.914 -0.131 0.000 2.733 82 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 82 V C -0.753 175.230 176.094 -0.186 0.000 1.084 82 V CA -0.613 61.594 62.300 -0.156 0.000 0.905 82 V CB 1.622 33.395 31.823 -0.083 0.000 1.010 82 V HN 0.341 nan 8.190 nan 0.000 0.424 83 I N 5.530 125.929 120.570 -0.285 0.000 2.436 83 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 83 I C -0.419 175.651 176.117 -0.079 0.000 1.010 83 I CA -1.100 60.071 61.300 -0.215 0.000 1.098 83 I CB 2.109 39.888 38.000 -0.369 0.000 1.266 83 I HN 0.463 nan 8.210 nan 0.000 0.434 84 V N 3.304 123.211 119.914 -0.011 0.000 2.513 84 V HA 0.710 4.830 4.120 -0.000 0.000 0.299 84 V C -0.462 175.665 176.094 0.056 0.000 1.035 84 V CA -0.633 61.682 62.300 0.026 0.000 0.889 84 V CB 1.701 33.524 31.823 -0.000 0.000 0.988 84 V HN 0.796 nan 8.190 nan 0.000 0.440 85 R N 3.080 123.622 120.500 0.070 0.000 2.502 85 R HA 0.795 5.135 4.340 -0.000 0.000 0.298 85 R C 0.042 176.305 176.300 -0.061 0.000 1.018 85 R CA 0.029 56.169 56.100 0.066 0.000 0.899 85 R CB 1.954 32.369 30.300 0.191 0.000 1.181 85 R HN 1.573 nan 8.270 nan 0.000 0.444 86 G N 0.066 108.816 108.800 -0.084 0.000 2.346 86 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.294 86 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.294 86 G C -0.385 174.428 174.900 -0.145 0.000 1.294 86 G CA -0.557 44.438 45.100 -0.174 0.000 0.962 86 G HN 0.353 nan 8.290 nan 0.000 0.508 87 T N 0.268 114.666 114.554 -0.261 0.000 3.567 87 T HA 0.464 4.814 4.350 -0.000 0.000 0.314 87 T C 0.970 175.356 174.700 -0.523 0.000 0.942 87 T CA 0.563 62.504 62.100 -0.265 0.000 0.997 87 T CB 0.407 69.204 68.868 -0.118 0.000 1.205 87 T HN 1.759 nan 8.240 nan 0.000 0.518 88 G N 1.187 109.688 108.800 -0.497 0.000 2.163 88 G HA2 0.274 4.234 3.960 -0.000 0.000 0.239 88 G HA3 0.274 4.234 3.960 -0.000 0.000 0.239 88 G C 1.008 175.715 174.900 -0.323 0.000 1.148 88 G CA 0.088 44.903 45.100 -0.475 0.000 0.880 88 G HN 0.540 nan 8.290 nan 0.000 0.466 89 A N 2.080 124.738 122.820 -0.269 0.000 2.215 89 A HA 0.462 4.782 4.320 -0.000 0.000 0.208 89 A C 1.500 179.050 177.584 -0.056 0.000 1.296 89 A CA 0.846 52.830 52.037 -0.089 0.000 0.918 89 A CB -0.308 18.701 19.000 0.014 0.000 0.806 89 A HN 1.884 nan 8.150 nan 0.000 0.490 90 G N -0.826 107.927 108.800 -0.079 0.000 4.836 90 G HA2 0.314 4.274 3.960 -0.000 0.000 0.222 90 G HA3 0.314 4.274 3.960 -0.000 0.000 0.222 90 G C 0.312 175.187 174.900 -0.043 0.000 1.332 90 G CA 0.210 45.289 45.100 -0.036 0.000 0.606 90 G HN 0.343 nan 8.290 nan 0.000 0.357 91 R N -0.090 120.377 120.500 -0.054 0.000 2.103 91 R HA 0.161 4.501 4.340 -0.000 0.000 0.212 91 R C 1.900 178.188 176.300 -0.020 0.000 1.107 91 R CA 0.972 57.043 56.100 -0.047 0.000 1.025 91 R CB 0.061 30.319 30.300 -0.071 0.000 0.929 91 R HN 0.185 nan 8.270 nan 0.000 0.456 92 E N 1.231 121.422 120.200 -0.015 0.000 2.065 92 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 92 E C 2.006 178.611 176.600 0.008 0.000 1.016 92 E CA 1.587 57.985 56.400 -0.003 0.000 0.818 92 E CB -0.206 29.493 29.700 -0.001 0.000 0.749 92 E HN 0.306 nan 8.360 nan 0.000 0.453 93 Q N -0.079 119.732 119.800 0.018 0.000 2.217 93 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 93 Q C 2.080 178.099 176.000 0.031 0.000 0.988 93 Q CA 1.598 57.423 55.803 0.036 0.000 0.878 93 Q CB -0.685 28.088 28.738 0.057 0.000 0.909 93 Q HN 0.347 nan 8.270 nan 0.000 0.424 94 A N 1.046 123.879 122.820 0.021 0.000 1.835 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 94 A C 2.220 179.814 177.584 0.016 0.000 1.199 94 A CA 1.477 53.527 52.037 0.021 0.000 0.615 94 A CB -0.802 18.209 19.000 0.018 0.000 0.838 94 A HN 0.328 nan 8.150 nan 0.000 0.444 95 I N -0.600 119.975 120.570 0.008 0.000 2.118 95 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 95 I C 2.789 178.910 176.117 0.007 0.000 1.070 95 I CA 1.872 63.173 61.300 0.003 0.000 1.327 95 I CB -0.650 37.348 38.000 -0.003 0.000 1.034 95 I HN 0.324 nan 8.210 nan 0.000 0.405 96 R N 1.248 121.755 120.500 0.011 0.000 2.127 96 R HA -0.206 4.134 4.340 -0.000 0.000 0.228 96 R C 2.501 178.812 176.300 0.019 0.000 1.125 96 R CA 1.799 57.908 56.100 0.015 0.000 0.904 96 R CB -0.989 29.323 30.300 0.020 0.000 0.831 96 R HN 0.404 nan 8.270 nan 0.000 0.431 97 A N 1.320 124.156 122.820 0.027 0.000 2.054 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.223 97 A C 2.222 179.819 177.584 0.021 0.000 1.169 97 A CA 1.487 53.542 52.037 0.030 0.000 0.655 97 A CB -0.666 18.357 19.000 0.039 0.000 0.812 97 A HN 0.249 nan 8.150 nan 0.000 0.462 98 L N -1.356 119.877 121.223 0.016 0.000 1.993 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 98 L C 2.979 179.854 176.870 0.009 0.000 1.074 98 L CA 1.747 56.593 54.840 0.011 0.000 0.746 98 L CB -0.789 41.274 42.059 0.006 0.000 0.896 98 L HN 0.490 nan 8.230 nan 0.000 0.435 99 Q N 0.087 119.891 119.800 0.006 0.000 2.082 99 Q HA -0.257 4.083 4.340 -0.000 0.000 0.211 99 Q C 1.820 177.825 176.000 0.007 0.000 1.002 99 Q CA 1.869 57.675 55.803 0.005 0.000 0.868 99 Q CB -0.505 28.235 28.738 0.004 0.000 0.931 99 Q HN 0.555 nan 8.270 nan 0.000 0.414 100 A N 1.182 124.008 122.820 0.011 0.000 2.236 100 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 100 A C 0.637 178.229 177.584 0.013 0.000 1.287 100 A CA 0.415 52.460 52.037 0.012 0.000 0.909 100 A CB -0.455 18.554 19.000 0.016 0.000 0.839 100 A HN 0.373 nan 8.150 nan 0.000 0.486 101 S N -2.554 113.153 115.700 0.012 0.000 2.759 101 S HA 0.572 5.042 4.470 -0.000 0.000 0.310 101 S C 0.986 175.592 174.600 0.010 0.000 1.123 101 S CA -0.019 58.188 58.200 0.012 0.000 0.959 101 S CB 1.105 64.312 63.200 0.012 0.000 1.172 101 S HN 0.580 nan 8.310 nan 0.000 0.539 102 G N 0.034 108.840 108.800 0.011 0.000 3.135 102 G HA2 0.259 4.219 3.960 -0.000 0.000 0.208 102 G HA3 0.259 4.219 3.960 -0.000 0.000 0.208 102 G C -0.150 174.757 174.900 0.012 0.000 1.212 102 G CA 0.182 45.289 45.100 0.011 0.000 0.928 102 G HN 0.443 nan 8.290 nan 0.000 0.500 103 L N -0.407 120.822 121.223 0.010 0.000 2.365 103 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 103 L C -0.208 176.665 176.870 0.005 0.000 1.000 103 L CA -0.759 54.086 54.840 0.009 0.000 0.819 103 L CB 1.820 43.884 42.059 0.008 0.000 1.284 103 L HN 0.121 nan 8.230 nan 0.000 0.418 104 Q N 2.064 121.866 119.800 0.003 0.000 2.360 104 Q HA 0.300 4.640 4.340 -0.000 0.000 0.254 104 Q C -0.029 175.968 176.000 -0.004 0.000 0.975 104 Q CA -0.557 55.246 55.803 0.001 0.000 0.912 104 Q CB 1.480 30.218 28.738 0.001 0.000 1.212 104 Q HN 0.568 nan 8.270 nan 0.000 0.452 105 V N 2.870 122.780 119.914 -0.005 0.000 2.032 105 V HA -0.063 4.057 4.120 -0.000 0.000 0.233 105 V C 1.262 177.348 176.094 -0.014 0.000 1.578 105 V CA 0.555 62.848 62.300 -0.011 0.000 1.560 105 V CB -0.856 30.961 31.823 -0.011 0.000 1.556 105 V HN 0.878 nan 8.190 nan 0.000 0.496 106 K N 1.432 121.823 120.400 -0.014 0.000 2.448 106 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 106 K C 0.670 177.259 176.600 -0.018 0.000 1.045 106 K CA 1.335 57.614 56.287 -0.014 0.000 0.933 106 K CB -0.003 32.489 32.500 -0.013 0.000 0.755 106 K HN 0.838 nan 8.250 nan 0.000 0.481 107 S N -1.137 114.548 115.700 -0.025 0.000 2.714 107 S HA 0.327 4.797 4.470 -0.000 0.000 0.297 107 S C -2.048 172.529 174.600 -0.038 0.000 0.993 107 S CA -0.993 57.190 58.200 -0.028 0.000 0.844 107 S CB 0.442 63.624 63.200 -0.029 0.000 1.043 107 S HN 0.106 nan 8.310 nan 0.000 0.457 108 I N 4.076 124.626 120.570 -0.032 0.000 2.410 108 I HA 0.617 4.787 4.170 -0.000 0.000 0.286 108 I C -0.499 175.598 176.117 -0.033 0.000 1.009 108 I CA -0.331 60.947 61.300 -0.036 0.000 1.111 108 I CB 1.648 39.633 38.000 -0.025 0.000 1.262 108 I HN 0.510 nan 8.210 nan 0.000 0.443 109 V N 4.234 124.122 119.914 -0.043 0.000 2.914 109 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 109 V C -0.917 175.164 176.094 -0.022 0.000 1.084 109 V CA -0.797 61.485 62.300 -0.030 0.000 0.963 109 V CB 2.382 34.184 31.823 -0.034 0.000 1.025 109 V HN 0.673 nan 8.190 nan 0.000 0.432 110 D N 1.477 121.874 120.400 -0.005 0.000 2.453 110 D HA 0.411 5.051 4.640 -0.000 0.000 0.238 110 D C -0.892 175.422 176.300 0.024 0.000 1.088 110 D CA -0.157 53.847 54.000 0.007 0.000 0.854 110 D CB 1.200 42.004 40.800 0.007 0.000 1.076 110 D HN 0.560 nan 8.370 nan 0.000 0.533 111 D N 3.227 123.650 120.400 0.039 0.000 2.795 111 D HA 0.150 4.790 4.640 -0.000 0.000 0.335 111 D C -0.765 175.579 176.300 0.074 0.000 1.262 111 D CA -0.400 53.635 54.000 0.058 0.000 0.885 111 D CB 0.287 41.129 40.800 0.069 0.000 1.047 111 D HN 0.180 nan 8.370 nan 0.000 0.500 112 T N 3.385 117.977 114.554 0.063 0.000 2.814 112 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 112 T C -1.961 172.783 174.700 0.075 0.000 0.956 112 T CA -0.873 61.268 62.100 0.069 0.000 1.123 112 T CB 1.202 70.100 68.868 0.050 0.000 0.902 112 T HN 0.299 nan 8.240 nan 0.000 0.528 113 P HA 0.255 nan 4.420 nan 0.000 0.269 113 P C -0.908 176.441 177.300 0.083 0.000 1.217 113 P CA -0.315 62.829 63.100 0.073 0.000 0.783 113 P CB 0.731 32.470 31.700 0.065 0.000 0.898 114 V N 2.283 122.251 119.914 0.091 0.000 2.781 114 V HA 0.259 4.379 4.120 -0.000 0.000 0.289 114 V C -2.688 173.499 176.094 0.156 0.000 1.275 114 V CA -1.361 61.009 62.300 0.117 0.000 0.936 114 V CB 1.864 33.761 31.823 0.124 0.000 1.074 114 V HN 0.608 nan 8.190 nan 0.000 0.444 115 P HA 0.330 nan 4.420 nan 0.000 0.271 115 P C -0.555 176.891 177.300 0.244 0.000 1.216 115 P CA 0.047 63.223 63.100 0.128 0.000 0.771 115 P CB 0.528 32.274 31.700 0.077 0.000 0.864 116 H N 2.169 121.250 119.070 0.017 0.000 3.001 116 H HA 0.144 4.700 4.556 -0.000 0.000 0.248 116 H C 0.603 175.940 175.328 0.014 0.000 1.663 116 H CA -0.258 55.799 56.048 0.015 0.000 1.258 116 H CB -1.647 28.122 29.762 0.013 0.000 1.547 116 H HN 0.590 nan 8.280 nan 0.000 0.557 117 N N -0.268 118.504 118.700 0.120 0.000 2.590 117 N HA -0.163 4.577 4.740 -0.000 0.000 0.273 117 N C 0.383 175.930 175.510 0.060 0.000 1.210 117 N CA 0.184 53.275 53.050 0.069 0.000 0.676 117 N CB -0.768 37.748 38.487 0.048 0.000 0.881 117 N HN 0.647 nan 8.380 nan 0.000 0.550 118 G N 0.848 109.679 108.800 0.051 0.000 2.727 118 G HA2 0.322 4.282 3.960 -0.000 0.000 0.212 118 G HA3 0.322 4.282 3.960 -0.000 0.000 0.212 118 G C 0.359 175.270 174.900 0.019 0.000 2.076 118 G CA 0.359 45.478 45.100 0.032 0.000 0.744 118 G HN 0.809 nan 8.290 nan 0.000 0.775 119 C N 0.793 120.100 119.300 0.010 0.000 2.514 119 C HA 0.735 5.195 4.460 -0.000 0.000 0.392 119 C C 0.904 175.894 174.990 0.001 0.000 1.294 119 C CA -1.358 57.660 59.018 0.001 0.000 1.957 119 C CB -0.113 27.621 27.740 -0.009 0.000 2.541 119 C HN 0.696 nan 8.230 nan 0.000 0.569 120 R N 4.421 124.922 120.500 0.000 0.000 2.566 120 R HA 0.200 4.540 4.340 -0.000 0.000 0.273 120 R C -1.606 174.686 176.300 -0.012 0.000 0.981 120 R CA -0.108 55.992 56.100 0.002 0.000 1.091 120 R CB 0.293 30.593 30.300 0.001 0.000 0.924 120 R HN 0.786 nan 8.270 nan 0.000 0.411 121 P HA 0.215 nan 4.420 nan 0.000 0.297 121 P C -0.634 176.637 177.300 -0.048 0.000 1.307 121 P CA -0.606 62.469 63.100 -0.043 0.000 0.773 121 P CB 0.949 32.658 31.700 0.014 0.000 1.265 122 K N -0.131 120.194 120.400 -0.124 0.000 2.990 122 K HA -0.048 4.272 4.320 -0.000 0.000 0.348 122 K C 1.500 178.119 176.600 0.032 0.000 1.055 122 K CA 0.568 56.810 56.287 -0.075 0.000 1.075 122 K CB -0.181 32.226 32.500 -0.154 0.000 0.940 122 K HN 0.378 nan 8.250 nan 0.000 0.452 123 K N 0.737 121.185 120.400 0.080 0.000 2.367 123 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 123 K C 1.812 178.503 176.600 0.153 0.000 1.132 123 K CA 0.203 56.546 56.287 0.093 0.000 0.941 123 K CB 0.314 32.847 32.500 0.055 0.000 1.052 123 K HN 0.202 nan 8.250 nan 0.000 0.507 124 K N -0.061 120.491 120.400 0.252 0.000 2.442 124 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 124 K C 0.597 177.327 176.600 0.218 0.000 1.044 124 K CA 1.104 57.540 56.287 0.247 0.000 0.948 124 K CB 0.162 32.861 32.500 0.332 0.000 0.762 124 K HN 0.059 nan 8.250 nan 0.000 0.472 125 F N -0.443 119.493 119.950 -0.023 0.000 2.577 125 F HA 0.236 4.763 4.527 -0.000 0.000 0.276 125 F C 2.046 177.838 175.800 -0.013 0.000 1.032 125 F CA -0.198 57.790 58.000 -0.021 0.000 1.297 125 F CB -0.554 38.439 39.000 -0.011 0.000 1.061 125 F HN -0.137 nan 8.300 nan 0.000 0.680 126 R N 1.381 122.005 120.500 0.207 0.000 2.249 126 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 126 R C 1.648 177.988 176.300 0.066 0.000 1.121 126 R CA 0.921 57.083 56.100 0.104 0.000 0.997 126 R CB -0.104 30.238 30.300 0.070 0.000 0.867 126 R HN -0.016 nan 8.270 nan 0.000 0.465 127 K N 0.327 120.763 120.400 0.059 0.000 2.304 127 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 127 K C 0.427 177.032 176.600 0.008 0.000 1.044 127 K CA 1.195 57.494 56.287 0.019 0.000 0.932 127 K CB -0.345 32.150 32.500 -0.009 0.000 0.735 127 K HN 0.275 nan 8.250 nan 0.000 0.468 128 A N 1.831 124.661 122.820 0.016 0.000 2.316 128 A HA 0.395 4.715 4.320 -0.000 0.000 0.311 128 A C 0.106 177.700 177.584 0.017 0.000 1.339 128 A CA -0.238 51.804 52.037 0.010 0.000 0.960 128 A CB 0.243 19.249 19.000 0.010 0.000 1.152 128 A HN 0.254 nan 8.150 nan 0.000 0.547 129 S N 0.000 115.706 115.700 0.011 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.011 0.000 1.107 129 S CB 0.000 63.208 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517