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 3nkl_1_B DATA FIRST_RESID 0 DATA SEQUENCE AKKKVLIYGA GSAGLQLANX LRQGKEFHPI AFIDDDRKKH KTTXQGITIY DATA SEQUENCE RPKYLERLIK KHCISTVLLA VPSASQVQKK VIIESLAKLH VEVLTIPNLD DATA SEQUENCE DLVNGKLSIG QLKEVSIDDL LGR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 1 K N 0.922 121.311 120.400 -0.017 0.000 2.276 1 K HA 0.222 4.539 4.320 -0.005 0.000 0.259 1 K C 0.035 176.665 176.600 0.051 0.000 1.001 1 K CA -0.234 56.055 56.287 0.004 0.000 0.927 1 K CB 0.592 33.119 32.500 0.045 0.000 0.969 1 K HN 0.597 nan 8.250 nan 0.000 0.490 2 K N 2.165 122.590 120.400 0.041 0.000 2.447 2 K HA -0.029 4.288 4.320 -0.005 0.000 0.281 2 K C -0.510 176.232 176.600 0.237 0.000 1.031 2 K CA 0.351 56.716 56.287 0.130 0.000 1.019 2 K CB 0.404 32.985 32.500 0.134 0.000 0.918 2 K HN 0.255 nan 8.250 nan 0.000 0.476 3 K N 2.992 123.499 120.400 0.179 0.000 2.322 3 K HA 0.178 4.495 4.320 -0.005 0.000 0.283 3 K C -0.356 176.301 176.600 0.095 0.000 1.042 3 K CA -0.570 55.807 56.287 0.149 0.000 0.958 3 K CB 0.990 33.567 32.500 0.128 0.000 0.984 3 K HN 0.404 nan 8.250 nan 0.000 0.473 4 V N 0.572 120.488 119.914 0.003 0.000 3.130 4 V HA 0.567 4.684 4.120 -0.005 0.000 0.310 4 V C -0.808 175.199 176.094 -0.145 0.000 1.158 4 V CA -1.277 60.977 62.300 -0.076 0.000 1.029 4 V CB 1.494 33.207 31.823 -0.183 0.000 1.057 4 V HN 0.574 nan 8.190 nan 0.000 0.436 5 L N 2.261 123.414 121.223 -0.116 0.000 2.334 5 L HA 0.624 4.961 4.340 -0.005 0.000 0.275 5 L C -0.520 176.277 176.870 -0.122 0.000 1.036 5 L CA -0.606 54.157 54.840 -0.130 0.000 0.807 5 L CB 1.800 43.832 42.059 -0.046 0.000 1.231 5 L HN 0.541 nan 8.230 nan 0.000 0.438 6 I N 1.758 122.234 120.570 -0.157 0.000 2.339 6 I HA 0.190 4.357 4.170 -0.005 0.000 0.290 6 I C -0.990 175.208 176.117 0.135 0.000 0.994 6 I CA -0.558 60.721 61.300 -0.035 0.000 1.191 6 I CB 1.304 39.250 38.000 -0.091 0.000 1.343 6 I HN 0.419 nan 8.210 nan 0.000 0.458 7 Y N 5.543 125.879 120.300 0.059 0.000 2.452 7 Y HA 0.565 5.112 4.550 -0.005 0.000 0.348 7 Y C 0.573 176.531 175.900 0.098 0.000 0.985 7 Y CA -0.312 57.838 58.100 0.084 0.000 1.214 7 Y CB 0.856 39.342 38.460 0.042 0.000 1.136 7 Y HN 0.684 nan 8.280 nan 0.000 0.523 8 G N 3.804 112.753 108.800 0.248 0.000 3.220 8 G HA2 0.255 4.212 3.960 -0.005 0.000 0.636 8 G HA3 0.255 4.212 3.960 -0.005 0.000 0.636 8 G C -0.480 174.461 174.900 0.068 0.000 1.226 8 G CA -0.422 44.780 45.100 0.171 0.000 1.177 8 G HN 1.084 nan 8.290 nan 0.000 0.527 9 A N 1.361 124.116 122.820 -0.108 0.000 2.708 9 A HA 0.780 5.097 4.320 -0.005 0.000 0.293 9 A C 1.346 178.729 177.584 -0.334 0.000 1.303 9 A CA 1.064 52.830 52.037 -0.452 0.000 0.949 9 A CB -0.081 18.601 19.000 -0.530 0.000 1.121 9 A HN 1.918 nan 8.150 nan 0.000 0.542 10 G N -0.771 107.925 108.800 -0.173 0.000 2.583 10 G HA2 0.374 4.331 3.960 -0.005 0.000 0.280 10 G HA3 0.374 4.331 3.960 -0.005 0.000 0.280 10 G C 1.294 176.128 174.900 -0.109 0.000 1.376 10 G CA 0.492 45.519 45.100 -0.121 0.000 1.043 10 G HN 0.656 nan 8.290 nan 0.000 0.538 11 S N -0.914 114.745 115.700 -0.067 0.000 2.400 11 S HA -0.096 4.371 4.470 -0.005 0.000 0.232 11 S C 2.429 177.018 174.600 -0.019 0.000 1.025 11 S CA 1.806 59.979 58.200 -0.045 0.000 0.993 11 S CB -0.509 62.673 63.200 -0.029 0.000 0.808 11 S HN 0.970 nan 8.310 nan 0.000 0.478 12 A N 1.917 124.734 122.820 -0.006 0.000 1.873 12 A HA 0.286 4.603 4.320 -0.005 0.000 0.215 12 A C 2.453 180.065 177.584 0.047 0.000 1.186 12 A CA 1.394 53.443 52.037 0.020 0.000 0.616 12 A CB -1.730 17.284 19.000 0.023 0.000 0.823 12 A HN 0.661 nan 8.150 nan 0.000 0.442 13 G N -0.342 108.491 108.800 0.056 0.000 2.432 13 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.219 13 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.219 13 G C 1.470 176.514 174.900 0.240 0.000 1.135 13 G CA 1.187 46.387 45.100 0.167 0.000 0.767 13 G HN 0.455 nan 8.290 nan 0.000 0.550 14 L N 0.399 121.660 121.223 0.063 0.000 2.056 14 L HA -0.001 4.336 4.340 -0.005 0.000 0.207 14 L C 2.852 179.785 176.870 0.106 0.000 1.078 14 L CA 1.898 56.788 54.840 0.083 0.000 0.749 14 L CB -0.674 41.358 42.059 -0.045 0.000 0.901 14 L HN 0.311 nan 8.230 nan 0.000 0.433 15 Q N -1.023 118.816 119.800 0.064 0.000 2.084 15 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 15 Q C 2.217 178.258 176.000 0.069 0.000 0.978 15 Q CA 1.662 57.498 55.803 0.055 0.000 0.844 15 Q CB -0.408 28.351 28.738 0.036 0.000 0.898 15 Q HN 0.472 nan 8.270 nan 0.000 0.426 16 L N 0.907 122.178 121.223 0.080 0.000 2.012 16 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 16 L C 2.204 179.116 176.870 0.070 0.000 1.073 16 L CA 2.164 57.046 54.840 0.071 0.000 0.748 16 L CB -0.797 41.302 42.059 0.066 0.000 0.891 16 L HN 0.140 nan 8.230 nan 0.000 0.431 17 A N -0.778 122.105 122.820 0.105 0.000 1.978 17 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 17 A C 1.409 179.027 177.584 0.057 0.000 1.170 17 A CA 1.331 53.401 52.037 0.055 0.000 0.636 17 A CB -1.089 17.979 19.000 0.114 0.000 0.810 17 A HN 0.712 nan 8.150 nan 0.000 0.448 21 R N 1.491 122.037 120.500 0.076 0.000 2.120 21 R HA -0.172 4.165 4.340 -0.005 0.000 0.234 21 R C 2.130 178.476 176.300 0.077 0.000 1.123 21 R CA 2.240 58.395 56.100 0.091 0.000 0.975 21 R CB -0.034 30.311 30.300 0.074 0.000 0.866 21 R HN 0.552 nan 8.270 nan 0.000 0.446 22 Q N -0.517 119.319 119.800 0.060 0.000 2.230 22 Q HA 0.016 4.353 4.340 -0.005 0.000 0.202 22 Q C 0.869 176.893 176.000 0.040 0.000 0.963 22 Q CA 1.000 56.830 55.803 0.045 0.000 0.866 22 Q CB 0.024 28.785 28.738 0.038 0.000 0.931 22 Q HN 0.130 nan 8.270 nan 0.000 0.452 23 G N 0.876 109.706 108.800 0.050 0.000 2.588 23 G HA2 0.247 4.204 3.960 -0.005 0.000 0.281 23 G HA3 0.247 4.204 3.960 -0.005 0.000 0.281 23 G C -0.288 174.627 174.900 0.025 0.000 1.236 23 G CA -0.706 44.416 45.100 0.038 0.000 0.969 23 G HN 0.207 nan 8.290 nan 0.000 0.504 24 K N -1.063 119.334 120.400 -0.003 0.000 2.414 24 K HA 0.174 4.491 4.320 -0.005 0.000 0.204 24 K C 1.096 177.652 176.600 -0.074 0.000 1.026 24 K CA 0.127 56.398 56.287 -0.026 0.000 1.108 24 K CB 1.248 33.730 32.500 -0.030 0.000 0.855 24 K HN 0.603 nan 8.250 nan 0.000 0.517 25 E N -0.006 120.127 120.200 -0.113 0.000 2.228 25 E HA 0.139 4.486 4.350 -0.005 0.000 0.197 25 E C -0.487 175.853 176.600 -0.434 0.000 0.909 25 E CA 0.293 56.498 56.400 -0.324 0.000 0.911 25 E CB 0.407 29.834 29.700 -0.455 0.000 0.887 25 E HN -0.004 nan 8.360 nan 0.000 0.481 26 F N 0.098 120.066 119.950 0.031 0.000 2.546 26 F HA 0.407 4.931 4.527 -0.005 0.000 0.320 26 F C -0.492 175.351 175.800 0.071 0.000 1.076 26 F CA -1.038 56.983 58.000 0.034 0.000 0.928 26 F CB 1.775 40.778 39.000 0.005 0.000 1.189 26 F HN 0.038 nan 8.300 nan 0.000 0.465 27 H N 3.401 122.574 119.070 0.171 0.000 2.708 27 H HA 0.453 5.007 4.556 -0.005 0.000 0.320 27 H C -2.877 172.448 175.328 -0.006 0.000 0.991 27 H CA -2.674 53.408 56.048 0.057 0.000 1.243 27 H CB 1.708 31.485 29.762 0.025 0.000 1.446 27 H HN 0.156 nan 8.280 nan 0.000 0.502 28 P HA 0.009 nan 4.420 nan 0.000 0.276 28 P C 0.449 177.302 177.300 -0.745 0.000 1.253 28 P CA -0.190 62.591 63.100 -0.532 0.000 0.766 28 P CB 1.122 32.535 31.700 -0.478 0.000 0.845 29 I N 1.996 122.252 120.570 -0.525 0.000 2.480 29 I HA 0.103 4.270 4.170 -0.005 0.000 0.251 29 I C 1.266 177.181 176.117 -0.337 0.000 1.124 29 I CA 0.818 61.850 61.300 -0.447 0.000 1.444 29 I CB -1.059 36.645 38.000 -0.493 0.000 1.098 29 I HN 0.372 nan 8.210 nan 0.000 0.428 30 A N -0.761 121.864 122.820 -0.324 0.000 2.566 30 A HA 0.617 4.934 4.320 -0.005 0.000 0.290 30 A C -1.530 175.885 177.584 -0.281 0.000 1.071 30 A CA -0.548 51.392 52.037 -0.161 0.000 0.658 30 A CB 0.450 19.527 19.000 0.128 0.000 1.285 30 A HN -0.044 nan 8.150 nan 0.000 0.427 31 F N 0.587 120.537 119.950 -0.001 0.000 2.432 31 F HA 0.655 5.181 4.527 -0.003 0.000 0.329 31 F C 0.374 176.155 175.800 -0.031 0.000 1.076 31 F CA -0.623 57.353 58.000 -0.040 0.000 1.018 31 F CB 1.446 40.402 39.000 -0.073 0.000 1.201 31 F HN 0.259 nan 8.300 nan 0.000 0.489 32 I N 1.994 122.596 120.570 0.053 0.000 2.441 32 I HA 0.321 4.487 4.170 -0.005 0.000 0.295 32 I C -0.837 175.101 176.117 -0.298 0.000 0.994 32 I CA -0.416 60.769 61.300 -0.191 0.000 1.144 32 I CB 1.570 39.249 38.000 -0.535 0.000 1.314 32 I HN 0.563 nan 8.210 nan 0.000 0.445 33 D N 4.409 124.682 120.400 -0.212 0.000 2.947 33 D HA 0.174 4.811 4.640 -0.005 0.000 0.224 33 D C -0.172 176.088 176.300 -0.066 0.000 1.230 33 D CA -0.317 53.605 54.000 -0.131 0.000 0.871 33 D CB 2.484 43.237 40.800 -0.077 0.000 1.671 33 D HN 0.393 nan 8.370 nan 0.000 0.507 34 D N 0.738 121.147 120.400 0.014 0.000 2.310 34 D HA -0.097 4.540 4.640 -0.005 0.000 0.212 34 D C 0.269 176.580 176.300 0.018 0.000 0.965 34 D CA 0.759 54.788 54.000 0.049 0.000 0.879 34 D CB 0.219 41.082 40.800 0.106 0.000 0.921 34 D HN 0.333 nan 8.370 nan 0.000 0.510 35 D N 0.659 121.061 120.400 0.002 0.000 2.402 35 D HA 0.049 4.686 4.640 -0.005 0.000 0.235 35 D C 1.121 177.416 176.300 -0.008 0.000 1.226 35 D CA -0.169 53.827 54.000 -0.007 0.000 0.918 35 D CB 0.366 41.155 40.800 -0.019 0.000 1.043 35 D HN -0.066 nan 8.370 nan 0.000 0.506 36 R N 2.494 122.990 120.500 -0.006 0.000 2.170 36 R HA -0.171 4.166 4.340 -0.005 0.000 0.242 36 R C 1.707 178.016 176.300 0.014 0.000 1.145 36 R CA 1.227 57.325 56.100 -0.003 0.000 0.984 36 R CB 0.146 30.436 30.300 -0.017 0.000 0.869 36 R HN 0.414 nan 8.270 nan 0.000 0.455 37 K N 0.471 120.868 120.400 -0.004 0.000 2.280 37 K HA -0.138 4.179 4.320 -0.005 0.000 0.202 37 K C 1.500 178.085 176.600 -0.026 0.000 1.047 37 K CA 1.128 57.408 56.287 -0.012 0.000 0.942 37 K CB 0.064 32.552 32.500 -0.020 0.000 0.739 37 K HN 0.181 nan 8.250 nan 0.000 0.457 38 K N 0.014 120.395 120.400 -0.032 0.000 2.367 38 K HA -0.000 4.317 4.320 -0.005 0.000 0.194 38 K C 0.111 176.659 176.600 -0.086 0.000 1.027 38 K CA -0.142 56.102 56.287 -0.071 0.000 1.075 38 K CB 0.114 32.559 32.500 -0.093 0.000 0.845 38 K HN 0.133 nan 8.250 nan 0.000 0.529 39 H N 2.336 121.321 119.070 -0.141 0.000 3.070 39 H HA -0.031 4.521 4.556 -0.007 0.000 0.313 39 H C -0.022 175.168 175.328 -0.230 0.000 0.997 39 H CA 0.925 56.858 56.048 -0.191 0.000 1.438 39 H CB 0.226 29.899 29.762 -0.148 0.000 1.455 39 H HN 0.024 nan 8.280 nan 0.000 0.575 40 K N 1.359 121.224 120.400 -0.891 0.000 3.274 40 K HA -0.223 4.094 4.320 -0.005 0.000 0.300 40 K C 0.117 176.470 176.600 -0.412 0.000 1.230 40 K CA 1.090 56.921 56.287 -0.759 0.000 0.884 40 K CB -1.786 30.301 32.500 -0.688 0.000 1.242 40 K HN 0.875 nan 8.250 nan 0.000 0.467 41 T N -2.122 112.241 114.554 -0.318 0.000 2.788 41 T HA 0.478 4.825 4.350 -0.005 0.000 0.280 41 T C 0.648 175.224 174.700 -0.207 0.000 0.984 41 T CA 0.000 61.974 62.100 -0.210 0.000 0.972 41 T CB 1.841 70.616 68.868 -0.156 0.000 1.039 41 T HN 0.259 nan 8.240 nan 0.000 0.530 45 G N 0.841 109.668 108.800 0.046 0.000 2.184 45 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.264 45 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.264 45 G C 0.215 175.140 174.900 0.043 0.000 0.975 45 G CA 0.452 45.575 45.100 0.039 0.000 0.642 45 G HN 0.402 nan 8.290 nan 0.000 0.536 46 I N 1.638 122.248 120.570 0.068 0.000 2.359 46 I HA 0.505 4.672 4.170 -0.005 0.000 0.294 46 I C 0.865 177.030 176.117 0.080 0.000 0.987 46 I CA -0.302 61.036 61.300 0.063 0.000 1.225 46 I CB 1.771 39.816 38.000 0.076 0.000 1.366 46 I HN 0.187 nan 8.210 nan 0.000 0.466 47 T N 5.583 120.145 114.554 0.013 0.000 2.918 47 T HA 0.643 4.990 4.350 -0.005 0.000 0.283 47 T C -0.433 174.149 174.700 -0.196 0.000 1.001 47 T CA -0.487 61.520 62.100 -0.154 0.000 1.041 47 T CB 0.973 69.653 68.868 -0.314 0.000 1.028 47 T HN 0.403 nan 8.240 nan 0.000 0.511 48 I N 2.789 123.135 120.570 -0.373 0.000 2.412 48 I HA 0.445 4.612 4.170 -0.005 0.000 0.296 48 I C -1.039 174.763 176.117 -0.525 0.000 0.987 48 I CA -1.028 60.129 61.300 -0.237 0.000 1.180 48 I CB 1.347 39.241 38.000 -0.177 0.000 1.340 48 I HN 0.674 nan 8.210 nan 0.000 0.455 49 Y N 3.468 123.734 120.300 -0.057 0.000 2.545 49 Y HA 0.502 5.050 4.550 -0.003 0.000 0.348 49 Y C 0.024 175.942 175.900 0.030 0.000 1.002 49 Y CA -1.175 56.894 58.100 -0.052 0.000 1.039 49 Y CB 1.508 39.895 38.460 -0.123 0.000 1.271 49 Y HN 0.523 nan 8.280 nan 0.000 0.467 50 R N 1.366 122.029 120.500 0.272 0.000 2.738 50 R HA 0.283 4.620 4.340 -0.005 0.000 0.268 50 R C -2.382 173.967 176.300 0.082 0.000 1.062 50 R CA -1.241 54.878 56.100 0.032 0.000 1.158 50 R CB -0.026 30.159 30.300 -0.193 0.000 1.046 50 R HN 0.265 nan 8.270 nan 0.000 0.493 51 P HA -0.171 nan 4.420 nan 0.000 0.225 51 P C 0.584 177.959 177.300 0.124 0.000 1.148 51 P CA 1.158 64.298 63.100 0.066 0.000 0.779 51 P CB 0.078 31.846 31.700 0.113 0.000 0.780 52 K N -0.611 119.873 120.400 0.141 0.000 2.281 52 K HA -0.165 4.152 4.320 -0.005 0.000 0.203 52 K C 1.313 178.015 176.600 0.170 0.000 1.046 52 K CA 1.217 57.587 56.287 0.140 0.000 0.938 52 K CB -0.478 32.100 32.500 0.131 0.000 0.737 52 K HN 0.175 nan 8.250 nan 0.000 0.458 53 Y N 0.542 120.850 120.300 0.014 0.000 2.529 53 Y HA -0.002 4.546 4.550 -0.003 0.000 0.290 53 Y C 1.703 177.574 175.900 -0.048 0.000 1.177 53 Y CA -0.296 57.793 58.100 -0.020 0.000 1.305 53 Y CB 0.219 38.665 38.460 -0.024 0.000 1.047 53 Y HN 0.020 nan 8.280 nan 0.000 0.522 54 L N -0.016 121.271 121.223 0.107 0.000 1.990 54 L HA -0.301 4.036 4.340 -0.005 0.000 0.213 54 L C 2.128 179.015 176.870 0.027 0.000 1.072 54 L CA 1.757 56.637 54.840 0.068 0.000 0.755 54 L CB -0.336 41.776 42.059 0.089 0.000 0.889 54 L HN 0.274 nan 8.230 nan 0.000 0.432 55 E N -0.384 119.817 120.200 0.003 0.000 2.058 55 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 55 E C 2.195 178.770 176.600 -0.041 0.000 0.997 55 E CA 1.623 58.010 56.400 -0.021 0.000 0.801 55 E CB -0.131 29.546 29.700 -0.037 0.000 0.746 55 E HN 0.476 nan 8.360 nan 0.000 0.450 56 R N 0.762 121.212 120.500 -0.083 0.000 2.115 56 R HA -0.084 4.253 4.340 -0.005 0.000 0.230 56 R C 2.121 178.376 176.300 -0.075 0.000 1.111 56 R CA 1.092 57.126 56.100 -0.110 0.000 0.976 56 R CB -0.453 29.725 30.300 -0.202 0.000 0.870 56 R HN 0.165 nan 8.270 nan 0.000 0.445 57 L N 0.718 121.920 121.223 -0.036 0.000 2.072 57 L HA -0.017 4.320 4.340 -0.005 0.000 0.205 57 L C 2.567 179.500 176.870 0.105 0.000 1.079 57 L CA 0.911 55.782 54.840 0.052 0.000 0.752 57 L CB -0.283 41.786 42.059 0.017 0.000 0.906 57 L HN 0.128 nan 8.230 nan 0.000 0.436 58 I N 0.110 120.712 120.570 0.054 0.000 2.179 58 I HA -0.337 3.830 4.170 -0.005 0.000 0.242 58 I C 2.726 178.869 176.117 0.044 0.000 1.088 58 I CA 1.477 62.813 61.300 0.059 0.000 1.357 58 I CB -0.237 37.789 38.000 0.044 0.000 1.051 58 I HN 0.257 nan 8.210 nan 0.000 0.409 59 K N 1.477 121.881 120.400 0.006 0.000 2.057 59 K HA -0.246 4.071 4.320 -0.005 0.000 0.206 59 K C 2.248 178.820 176.600 -0.047 0.000 1.050 59 K CA 1.562 57.839 56.287 -0.016 0.000 0.935 59 K CB -0.064 32.416 32.500 -0.033 0.000 0.715 59 K HN 0.111 nan 8.250 nan 0.000 0.439 60 K N -0.451 119.890 120.400 -0.099 0.000 2.097 60 K HA -0.150 4.167 4.320 -0.005 0.000 0.205 60 K C 1.122 177.530 176.600 -0.321 0.000 1.050 60 K CA 1.347 57.489 56.287 -0.241 0.000 0.938 60 K CB 0.038 32.321 32.500 -0.362 0.000 0.718 60 K HN 0.354 nan 8.250 nan 0.000 0.442 61 H N -1.010 118.059 119.070 -0.001 0.000 2.594 61 H HA 0.174 4.727 4.556 -0.005 0.000 0.279 61 H C 0.049 175.391 175.328 0.023 0.000 1.042 61 H CA 0.321 56.378 56.048 0.016 0.000 1.177 61 H CB -0.096 29.677 29.762 0.018 0.000 1.524 61 H HN 0.210 nan 8.280 nan 0.000 0.537 62 C N 1.885 121.239 119.300 0.090 0.000 3.899 62 C HA -0.197 4.260 4.460 -0.005 0.000 0.297 62 C C 0.919 175.962 174.990 0.089 0.000 1.371 62 C CA -0.159 58.902 59.018 0.072 0.000 2.088 62 C CB -3.198 24.576 27.740 0.056 0.000 1.346 62 C HN 0.380 nan 8.230 nan 0.000 0.658 63 I N 1.667 122.294 120.570 0.095 0.000 2.371 63 I HA 0.262 4.429 4.170 -0.005 0.000 0.290 63 I C 1.135 177.294 176.117 0.070 0.000 1.028 63 I CA 0.862 62.211 61.300 0.083 0.000 1.345 63 I CB 1.249 39.291 38.000 0.071 0.000 1.407 63 I HN 0.534 nan 8.210 nan 0.000 0.501 64 S N 1.916 117.659 115.700 0.072 0.000 2.701 64 S HA 0.283 4.750 4.470 -0.005 0.000 0.242 64 S C 0.278 174.915 174.600 0.062 0.000 1.025 64 S CA -0.329 57.912 58.200 0.068 0.000 1.016 64 S CB 0.261 63.500 63.200 0.065 0.000 0.977 64 S HN 0.576 nan 8.310 nan 0.000 0.546 65 T N 1.665 116.249 114.554 0.051 0.000 2.971 65 T HA 0.592 4.939 4.350 -0.005 0.000 0.304 65 T C -1.261 173.419 174.700 -0.034 0.000 1.038 65 T CA -0.451 61.658 62.100 0.015 0.000 1.007 65 T CB 2.011 70.900 68.868 0.036 0.000 1.055 65 T HN 0.062 nan 8.240 nan 0.000 0.451 66 V N 4.392 124.283 119.914 -0.038 0.000 2.540 66 V HA 0.552 4.669 4.120 -0.005 0.000 0.302 66 V C -0.581 175.472 176.094 -0.069 0.000 1.035 66 V CA -0.888 61.392 62.300 -0.033 0.000 0.873 66 V CB 1.797 33.648 31.823 0.047 0.000 0.992 66 V HN 0.708 nan 8.190 nan 0.000 0.428 67 L N 5.443 126.609 121.223 -0.095 0.000 2.296 67 L HA 0.571 4.908 4.340 -0.005 0.000 0.286 67 L C -0.597 176.272 176.870 -0.001 0.000 1.023 67 L CA -0.511 54.266 54.840 -0.105 0.000 0.812 67 L CB 1.461 43.401 42.059 -0.199 0.000 1.223 67 L HN 0.389 nan 8.230 nan 0.000 0.421 68 L N 3.572 124.794 121.223 -0.003 0.000 2.265 68 L HA 0.506 4.843 4.340 -0.005 0.000 0.288 68 L C 0.442 177.335 176.870 0.040 0.000 1.058 68 L CA -0.191 54.666 54.840 0.029 0.000 0.809 68 L CB 1.383 43.421 42.059 -0.035 0.000 1.179 68 L HN 0.754 nan 8.230 nan 0.000 0.429 69 A N 4.165 127.038 122.820 0.089 0.000 3.248 69 A HA 0.499 4.816 4.320 -0.005 0.000 0.315 69 A C -0.038 177.595 177.584 0.080 0.000 0.974 69 A CA -0.319 51.764 52.037 0.077 0.000 0.939 69 A CB 0.248 19.308 19.000 0.099 0.000 1.061 69 A HN 0.495 nan 8.150 nan 0.000 0.481 70 V N -1.585 118.363 119.914 0.056 0.000 2.454 70 V HA 0.360 4.477 4.120 -0.005 0.000 0.255 70 V C -1.769 174.336 176.094 0.018 0.000 1.009 70 V CA -1.118 61.210 62.300 0.048 0.000 1.149 70 V CB 0.451 32.308 31.823 0.056 0.000 1.418 70 V HN 0.316 nan 8.190 nan 0.000 0.567 71 P HA -0.092 nan 4.420 nan 0.000 0.225 71 P C 1.398 178.701 177.300 0.005 0.000 1.148 71 P CA 1.765 64.870 63.100 0.008 0.000 0.779 71 P CB 0.245 31.951 31.700 0.009 0.000 0.780 72 S N -1.666 114.039 115.700 0.008 0.000 2.575 72 S HA 0.356 4.823 4.470 -0.005 0.000 0.215 72 S C 1.037 175.641 174.600 0.005 0.000 0.966 72 S CA -0.363 57.841 58.200 0.006 0.000 0.911 72 S CB -0.558 62.645 63.200 0.005 0.000 0.780 72 S HN 0.155 nan 8.310 nan 0.000 0.514 73 A N 2.509 125.332 122.820 0.005 0.000 2.388 73 A HA 0.607 4.924 4.320 -0.005 0.000 0.257 73 A C 0.767 178.348 177.584 -0.006 0.000 1.095 73 A CA -0.231 51.806 52.037 0.000 0.000 0.791 73 A CB 0.143 19.138 19.000 -0.009 0.000 1.029 73 A HN 0.722 nan 8.150 nan 0.000 0.489 74 S N 1.982 117.679 115.700 -0.006 0.000 2.580 74 S HA 0.043 4.510 4.470 -0.005 0.000 0.266 74 S C 0.805 175.397 174.600 -0.013 0.000 1.354 74 S CA 0.311 58.506 58.200 -0.007 0.000 1.008 74 S CB 0.353 63.549 63.200 -0.005 0.000 0.898 74 S HN 0.732 nan 8.310 nan 0.000 0.555 75 Q N 0.225 120.017 119.800 -0.012 0.000 2.124 75 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 75 Q C 2.199 178.188 176.000 -0.018 0.000 0.977 75 Q CA 1.547 57.341 55.803 -0.016 0.000 0.850 75 Q CB -0.521 28.210 28.738 -0.012 0.000 0.901 75 Q HN 0.667 nan 8.270 nan 0.000 0.429 76 V N 0.762 120.668 119.914 -0.014 0.000 2.295 76 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 76 V C 2.263 178.346 176.094 -0.019 0.000 1.049 76 V CA 2.071 64.363 62.300 -0.014 0.000 1.024 76 V CB -0.507 31.310 31.823 -0.009 0.000 0.648 76 V HN 0.334 nan 8.190 nan 0.000 0.447 77 Q N 0.549 120.338 119.800 -0.019 0.000 2.119 77 Q HA -0.181 4.156 4.340 -0.005 0.000 0.201 77 Q C 2.188 178.159 176.000 -0.048 0.000 0.972 77 Q CA 1.853 57.643 55.803 -0.023 0.000 0.847 77 Q CB -0.417 28.315 28.738 -0.011 0.000 0.903 77 Q HN 0.584 nan 8.270 nan 0.000 0.433 78 K N -0.154 120.215 120.400 -0.052 0.000 2.097 78 K HA -0.142 4.175 4.320 -0.005 0.000 0.206 78 K C 1.809 178.358 176.600 -0.086 0.000 1.049 78 K CA 1.305 57.544 56.287 -0.081 0.000 0.933 78 K CB 0.055 32.519 32.500 -0.060 0.000 0.717 78 K HN 0.113 nan 8.250 nan 0.000 0.442 79 K N 0.057 120.423 120.400 -0.056 0.000 2.097 79 K HA -0.072 4.245 4.320 -0.005 0.000 0.205 79 K C 1.960 178.530 176.600 -0.050 0.000 1.050 79 K CA 1.021 57.279 56.287 -0.048 0.000 0.938 79 K CB 0.036 32.519 32.500 -0.030 0.000 0.718 79 K HN -0.047 nan 8.250 nan 0.000 0.442 80 V N 1.957 121.843 119.914 -0.046 0.000 2.287 80 V HA -0.289 3.828 4.120 -0.005 0.000 0.248 80 V C 2.163 178.219 176.094 -0.063 0.000 1.053 80 V CA 1.781 64.058 62.300 -0.038 0.000 1.027 80 V CB -0.381 31.428 31.823 -0.023 0.000 0.646 80 V HN 0.286 nan 8.190 nan 0.000 0.447 81 I N -0.601 119.897 120.570 -0.121 0.000 2.163 81 I HA -0.276 3.891 4.170 -0.005 0.000 0.243 81 I C 2.281 178.283 176.117 -0.191 0.000 1.085 81 I CA 1.883 63.040 61.300 -0.239 0.000 1.347 81 I CB -0.316 37.395 38.000 -0.482 0.000 1.044 81 I HN 0.244 nan 8.210 nan 0.000 0.408 82 I N 0.477 120.960 120.570 -0.145 0.000 2.226 82 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 82 I C 2.438 178.525 176.117 -0.050 0.000 1.100 82 I CA 1.494 62.737 61.300 -0.095 0.000 1.374 82 I CB -0.350 37.608 38.000 -0.070 0.000 1.057 82 I HN 0.232 nan 8.210 nan 0.000 0.413 83 E N 0.416 120.592 120.200 -0.040 0.000 2.106 83 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 83 E C 2.292 178.888 176.600 -0.008 0.000 0.984 83 E CA 1.591 57.980 56.400 -0.017 0.000 0.806 83 E CB -0.139 29.552 29.700 -0.014 0.000 0.750 83 E HN 0.541 nan 8.360 nan 0.000 0.458 84 S N 1.081 116.774 115.700 -0.011 0.000 2.383 84 S HA -0.146 4.321 4.470 -0.005 0.000 0.229 84 S C 2.059 176.673 174.600 0.024 0.000 1.030 84 S CA 0.843 59.051 58.200 0.012 0.000 1.002 84 S CB -0.415 62.805 63.200 0.033 0.000 0.829 84 S HN 0.175 nan 8.310 nan 0.000 0.467 85 L N 1.198 122.431 121.223 0.017 0.000 2.131 85 L HA 0.144 4.481 4.340 -0.005 0.000 0.206 85 L C 3.230 180.121 176.870 0.035 0.000 1.087 85 L CA 0.837 55.699 54.840 0.036 0.000 0.767 85 L CB -0.891 41.184 42.059 0.027 0.000 0.917 85 L HN 0.441 nan 8.230 nan 0.000 0.441 86 A N 0.726 123.562 122.820 0.026 0.000 1.917 86 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 86 A C 2.193 179.816 177.584 0.065 0.000 1.182 86 A CA 1.857 53.922 52.037 0.048 0.000 0.633 86 A CB -0.428 18.592 19.000 0.034 0.000 0.819 86 A HN 0.361 nan 8.150 nan 0.000 0.448 87 K N -0.553 119.859 120.400 0.019 0.000 2.555 87 K HA 0.188 4.505 4.320 -0.005 0.000 0.193 87 K C 0.650 177.186 176.600 -0.106 0.000 1.032 87 K CA 0.352 56.619 56.287 -0.033 0.000 1.004 87 K CB -0.110 32.370 32.500 -0.034 0.000 0.804 87 K HN 0.469 nan 8.250 nan 0.000 0.496 88 L N -0.304 120.897 121.223 -0.038 0.000 2.769 88 L HA 0.150 4.487 4.340 -0.005 0.000 0.240 88 L C -0.406 176.490 176.870 0.043 0.000 1.163 88 L CA -0.115 54.698 54.840 -0.045 0.000 0.962 88 L CB -0.479 41.585 42.059 0.009 0.000 1.258 88 L HN 0.364 nan 8.230 nan 0.000 0.513 89 H N -0.489 118.590 119.070 0.015 0.000 2.756 89 H HA -0.118 4.435 4.556 -0.005 0.000 0.315 89 H C -0.193 175.147 175.328 0.019 0.000 1.210 89 H CA 0.066 56.123 56.048 0.015 0.000 1.150 89 H CB -1.115 28.654 29.762 0.013 0.000 1.463 89 H HN 0.274 nan 8.280 nan 0.000 0.427 90 V N -2.135 117.857 119.914 0.129 0.000 2.919 90 V HA 0.498 4.615 4.120 -0.005 0.000 0.316 90 V C 0.333 176.462 176.094 0.058 0.000 1.077 90 V CA -1.042 61.307 62.300 0.081 0.000 0.977 90 V CB 2.378 34.240 31.823 0.065 0.000 1.039 90 V HN 0.350 nan 8.190 nan 0.000 0.441 91 E N 1.176 121.401 120.200 0.043 0.000 2.343 91 E HA 0.568 4.915 4.350 -0.005 0.000 0.269 91 E C -1.398 175.210 176.600 0.015 0.000 1.047 91 E CA -0.572 55.846 56.400 0.030 0.000 0.874 91 E CB 1.770 31.493 29.700 0.037 0.000 1.033 91 E HN 0.679 nan 8.360 nan 0.000 0.409 92 V N 5.905 125.822 119.914 0.005 0.000 2.483 92 V HA 0.367 4.484 4.120 -0.005 0.000 0.297 92 V C -0.288 175.793 176.094 -0.021 0.000 1.027 92 V CA -0.669 61.624 62.300 -0.013 0.000 0.855 92 V CB 1.147 32.961 31.823 -0.015 0.000 0.995 92 V HN 0.607 nan 8.190 nan 0.000 0.424 93 L N 3.270 124.468 121.223 -0.043 0.000 2.323 93 L HA 0.845 5.182 4.340 -0.005 0.000 0.265 93 L C -0.107 176.737 176.870 -0.045 0.000 1.012 93 L CA -0.467 54.348 54.840 -0.041 0.000 0.820 93 L CB 2.378 44.401 42.059 -0.060 0.000 1.334 93 L HN 0.625 nan 8.230 nan 0.000 0.427 94 T N 1.379 115.916 114.554 -0.028 0.000 2.909 94 T HA 0.573 4.920 4.350 -0.005 0.000 0.299 94 T C -0.424 174.270 174.700 -0.009 0.000 1.073 94 T CA -0.616 61.471 62.100 -0.022 0.000 0.999 94 T CB 1.233 70.088 68.868 -0.021 0.000 1.098 94 T HN 0.513 nan 8.240 nan 0.000 0.477 95 I N 2.007 122.575 120.570 -0.003 0.000 3.269 95 I HA 0.565 4.732 4.170 -0.005 0.000 0.287 95 I C -2.386 173.735 176.117 0.007 0.000 1.152 95 I CA -2.252 59.053 61.300 0.007 0.000 1.263 95 I CB -0.091 37.918 38.000 0.015 0.000 1.439 95 I HN 0.382 nan 8.210 nan 0.000 0.637 96 P HA 0.055 nan 4.420 nan 0.000 0.270 96 P C -1.005 176.298 177.300 0.005 0.000 1.227 96 P CA -0.086 63.019 63.100 0.008 0.000 0.788 96 P CB 0.266 31.972 31.700 0.010 0.000 0.926 97 N N 0.630 119.332 118.700 0.003 0.000 2.415 97 N HA -0.007 4.730 4.740 -0.005 0.000 0.248 97 N C 1.250 176.762 175.510 0.003 0.000 1.271 97 N CA -0.233 52.818 53.050 0.002 0.000 0.913 97 N CB -0.016 38.471 38.487 0.000 0.000 1.129 97 N HN 0.358 nan 8.380 nan 0.000 0.444 98 L N 1.128 122.353 121.223 0.003 0.000 2.013 98 L HA -0.233 4.104 4.340 -0.005 0.000 0.212 98 L C 1.379 178.251 176.870 0.003 0.000 1.073 98 L CA 1.870 56.712 54.840 0.003 0.000 0.753 98 L CB -0.162 41.899 42.059 0.002 0.000 0.890 98 L HN 0.472 nan 8.230 nan 0.000 0.432 99 D N -0.523 119.878 120.400 0.002 0.000 2.264 99 D HA -0.150 4.487 4.640 -0.005 0.000 0.208 99 D C 1.579 177.881 176.300 0.003 0.000 0.966 99 D CA 1.069 55.070 54.000 0.002 0.000 0.864 99 D CB -0.141 40.660 40.800 0.002 0.000 0.933 99 D HN 0.481 nan 8.370 nan 0.000 0.499 100 D N -0.213 120.189 120.400 0.004 0.000 2.323 100 D HA 0.022 4.659 4.640 -0.005 0.000 0.209 100 D C 2.165 178.469 176.300 0.007 0.000 0.973 100 D CA 0.102 54.106 54.000 0.005 0.000 0.874 100 D CB 0.328 41.132 40.800 0.006 0.000 0.930 100 D HN 0.272 nan 8.370 nan 0.000 0.521 101 L N 0.132 121.359 121.223 0.007 0.000 2.209 101 L HA -0.007 4.330 4.340 -0.005 0.000 0.207 101 L C 2.423 179.297 176.870 0.007 0.000 1.094 101 L CA 0.248 55.093 54.840 0.008 0.000 0.790 101 L CB -0.085 41.979 42.059 0.009 0.000 0.932 101 L HN -0.085 nan 8.230 nan 0.000 0.447 102 V N 1.734 121.651 119.914 0.005 0.000 2.323 102 V HA -0.202 3.915 4.120 -0.005 0.000 0.244 102 V C 1.985 178.081 176.094 0.004 0.000 1.041 102 V CA 2.142 64.445 62.300 0.004 0.000 1.025 102 V CB -0.410 31.415 31.823 0.003 0.000 0.656 102 V HN 0.724 nan 8.190 nan 0.000 0.451 103 N N 0.641 119.344 118.700 0.004 0.000 2.449 103 N HA 0.120 4.857 4.740 -0.005 0.000 0.191 103 N C 1.352 176.866 175.510 0.005 0.000 1.161 103 N CA 0.929 53.982 53.050 0.004 0.000 0.863 103 N CB -0.375 38.114 38.487 0.004 0.000 0.980 103 N HN 0.708 nan 8.380 nan 0.000 0.458 104 G N 1.025 109.829 108.800 0.006 0.000 2.212 104 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.267 104 G HA3 -0.422 3.535 3.960 -0.005 0.000 0.267 104 G C 0.811 175.716 174.900 0.008 0.000 1.002 104 G CA 0.812 45.917 45.100 0.008 0.000 0.729 104 G HN 0.543 nan 8.290 nan 0.000 0.517 105 K N -0.869 119.535 120.400 0.007 0.000 2.032 105 K HA 0.035 4.352 4.320 -0.005 0.000 0.209 105 K C 1.059 177.665 176.600 0.009 0.000 1.048 105 K CA 1.037 57.328 56.287 0.007 0.000 0.927 105 K CB -0.128 32.376 32.500 0.007 0.000 0.712 105 K HN 0.511 nan 8.250 nan 0.000 0.441 106 L N 0.435 121.664 121.223 0.010 0.000 2.342 106 L HA 0.225 4.562 4.340 -0.005 0.000 0.271 106 L C -0.023 176.856 176.870 0.014 0.000 1.008 106 L CA -0.809 54.039 54.840 0.012 0.000 0.818 106 L CB 1.769 43.835 42.059 0.012 0.000 1.296 106 L HN -0.016 nan 8.230 nan 0.000 0.427 107 S N 0.887 116.598 115.700 0.017 0.000 2.586 107 S HA 0.361 4.828 4.470 -0.005 0.000 0.274 107 S C 1.193 175.807 174.600 0.023 0.000 1.281 107 S CA -0.573 57.639 58.200 0.020 0.000 1.035 107 S CB 0.762 63.975 63.200 0.023 0.000 0.962 107 S HN 0.546 nan 8.310 nan 0.000 0.512 108 I N 3.498 124.082 120.570 0.024 0.000 2.423 108 I HA -0.091 4.076 4.170 -0.005 0.000 0.254 108 I C 2.323 178.459 176.117 0.033 0.000 1.151 108 I CA 1.348 62.664 61.300 0.027 0.000 1.421 108 I CB -0.611 37.406 38.000 0.029 0.000 1.079 108 I HN 0.861 nan 8.210 nan 0.000 0.431 109 G N 0.045 108.868 108.800 0.038 0.000 2.744 109 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.211 109 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.211 109 G C 0.688 175.620 174.900 0.053 0.000 1.143 109 G CA -0.203 44.927 45.100 0.050 0.000 0.788 109 G HN 0.385 nan 8.290 nan 0.000 0.534 110 Q N 0.408 120.232 119.800 0.040 0.000 2.307 110 Q HA 0.399 4.736 4.340 -0.005 0.000 0.261 110 Q C -0.707 175.316 176.000 0.037 0.000 1.051 110 Q CA 0.001 55.828 55.803 0.040 0.000 0.911 110 Q CB 1.195 29.951 28.738 0.029 0.000 1.227 110 Q HN 0.224 nan 8.270 nan 0.000 0.418 111 L N 3.443 124.696 121.223 0.050 0.000 2.287 111 L HA 0.457 4.794 4.340 -0.005 0.000 0.287 111 L C -0.200 176.692 176.870 0.036 0.000 1.022 111 L CA -0.482 54.380 54.840 0.037 0.000 0.814 111 L CB 1.272 43.361 42.059 0.050 0.000 1.217 111 L HN 0.408 nan 8.230 nan 0.000 0.420 112 K N 3.101 123.512 120.400 0.019 0.000 2.207 112 K HA 0.293 4.610 4.320 -0.005 0.000 0.255 112 K C -0.425 176.181 176.600 0.011 0.000 0.941 112 K CA -0.674 55.624 56.287 0.018 0.000 0.825 112 K CB 1.779 34.286 32.500 0.012 0.000 1.119 112 K HN 0.525 nan 8.250 nan 0.000 0.430 113 E N 3.024 123.234 120.200 0.016 0.000 2.384 113 E HA 0.039 4.386 4.350 -0.005 0.000 0.266 113 E C -0.115 176.487 176.600 0.003 0.000 1.012 113 E CA -0.658 55.749 56.400 0.011 0.000 0.901 113 E CB 0.723 30.433 29.700 0.018 0.000 0.967 113 E HN 0.432 nan 8.360 nan 0.000 0.435 114 V N 2.640 122.552 119.914 -0.004 0.000 2.999 114 V HA 0.122 4.239 4.120 -0.005 0.000 0.307 114 V C 0.327 176.419 176.094 -0.004 0.000 1.084 114 V CA -0.213 62.082 62.300 -0.008 0.000 1.155 114 V CB 1.003 32.816 31.823 -0.017 0.000 0.975 114 V HN 0.752 nan 8.190 nan 0.000 0.490 115 S N 3.047 118.744 115.700 -0.005 0.000 2.573 115 S HA 0.167 4.634 4.470 -0.005 0.000 0.277 115 S C 0.783 175.382 174.600 -0.002 0.000 1.346 115 S CA 0.264 58.463 58.200 -0.002 0.000 1.034 115 S CB 0.634 63.832 63.200 -0.003 0.000 0.879 115 S HN 1.072 nan 8.310 nan 0.000 0.528 116 I N 1.110 121.680 120.570 0.001 0.000 2.361 116 I HA -0.142 4.025 4.170 -0.005 0.000 0.251 116 I C 1.586 177.704 176.117 0.001 0.000 1.133 116 I CA 1.650 62.951 61.300 0.002 0.000 1.413 116 I CB -0.521 37.480 38.000 0.003 0.000 1.073 116 I HN 0.724 nan 8.210 nan 0.000 0.424 117 D N 0.732 121.131 120.400 -0.001 0.000 2.104 117 D HA -0.196 4.441 4.640 -0.005 0.000 0.194 117 D C 1.806 178.104 176.300 -0.004 0.000 0.994 117 D CA 1.615 55.614 54.000 -0.002 0.000 0.830 117 D CB -0.339 40.460 40.800 -0.002 0.000 0.959 117 D HN 0.389 nan 8.370 nan 0.000 0.452 118 D N -0.099 120.298 120.400 -0.007 0.000 2.117 118 D HA -0.088 4.549 4.640 -0.005 0.000 0.198 118 D C 2.131 178.424 176.300 -0.011 0.000 0.982 118 D CA 0.146 54.139 54.000 -0.011 0.000 0.828 118 D CB -0.351 40.440 40.800 -0.016 0.000 0.967 118 D HN 0.075 nan 8.370 nan 0.000 0.464 119 L N 0.252 121.472 121.223 -0.006 0.000 2.042 119 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 119 L C 1.904 178.777 176.870 0.004 0.000 1.076 119 L CA 1.556 56.395 54.840 -0.001 0.000 0.749 119 L CB -0.160 41.902 42.059 0.005 0.000 0.893 119 L HN 0.049 nan 8.230 nan 0.000 0.432 120 L N -1.339 119.886 121.223 0.005 0.000 2.616 120 L HA 0.320 4.657 4.340 -0.005 0.000 0.229 120 L C 1.074 177.947 176.870 0.004 0.000 1.110 120 L CA 0.350 55.195 54.840 0.008 0.000 0.884 120 L CB -0.454 41.610 42.059 0.009 0.000 1.115 120 L HN 0.419 nan 8.230 nan 0.000 0.481 121 G N 2.015 110.815 108.800 -0.000 0.000 2.351 121 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.297 121 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.297 121 G C 0.189 175.088 174.900 -0.001 0.000 1.054 121 G CA 0.031 45.130 45.100 -0.002 0.000 1.123 121 G HN 0.331 nan 8.290 nan 0.000 0.512 122 R N 0.000 120.500 120.500 -0.001 0.000 2.786 122 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 122 R CA 0.000 56.100 56.100 0.000 0.000 0.921 122 R CB 0.000 30.300 30.300 0.001 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535