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 2f0x_1_E DATA FIRST_RESID 5 DATA SEQUENCE TQSLREVIKA XTKARNFERV LGKITLVSAA PGKVICEXKV EEEHTNAIGT DATA SEQUENCE LHGGLTATLV DNISTXALLC TERGAPGVSV DXNITYXSPA KLGEDIVITA DATA SEQUENCE HVLKQGKTLA FTSVDLTNKA TGKLIAQGRH TKHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.696 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 Q N 1.600 121.397 119.800 -0.005 0.000 2.036 6 Q HA 0.464 4.804 4.340 -0.000 0.000 0.195 6 Q C 2.597 178.595 176.000 -0.004 0.000 0.971 6 Q CA 2.072 57.873 55.803 -0.004 0.000 0.826 6 Q CB -1.391 27.345 28.738 -0.003 0.000 0.896 6 Q HN 0.656 nan 8.270 nan 0.000 0.449 7 S N 0.582 116.280 115.700 -0.004 0.000 2.354 7 S HA -0.039 4.431 4.470 -0.000 0.000 0.219 7 S C 2.092 176.690 174.600 -0.004 0.000 1.035 7 S CA 1.818 60.016 58.200 -0.003 0.000 1.037 7 S CB -0.521 62.678 63.200 -0.003 0.000 0.956 7 S HN 0.386 nan 8.310 nan 0.000 0.428 8 L N 1.662 122.882 121.223 -0.005 0.000 2.034 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 8 L C 3.321 180.187 176.870 -0.007 0.000 1.077 8 L CA 2.503 57.339 54.840 -0.006 0.000 0.769 8 L CB -1.207 40.847 42.059 -0.009 0.000 0.890 8 L HN 0.583 nan 8.230 nan 0.000 0.435 9 R N -0.294 120.202 120.500 -0.007 0.000 2.159 9 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 9 R C 2.137 178.434 176.300 -0.006 0.000 1.131 9 R CA 1.928 58.024 56.100 -0.007 0.000 0.982 9 R CB -1.912 28.384 30.300 -0.007 0.000 0.868 9 R HN 0.615 nan 8.270 nan 0.000 0.453 10 E N 0.062 120.259 120.200 -0.005 0.000 2.072 10 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 10 E C 2.350 178.948 176.600 -0.004 0.000 0.982 10 E CA 1.090 57.488 56.400 -0.004 0.000 0.803 10 E CB -0.765 28.933 29.700 -0.003 0.000 0.755 10 E HN 0.387 nan 8.360 nan 0.000 0.453 11 V N 1.042 120.954 119.914 -0.003 0.000 2.392 11 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 11 V C 2.595 178.686 176.094 -0.004 0.000 1.059 11 V CA 1.941 64.240 62.300 -0.002 0.000 1.051 11 V CB -0.512 31.310 31.823 -0.001 0.000 0.658 11 V HN 0.571 nan 8.190 nan 0.000 0.455 12 I N 0.217 120.783 120.570 -0.007 0.000 2.233 12 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 12 I C 2.918 179.029 176.117 -0.009 0.000 1.093 12 I CA 1.637 62.931 61.300 -0.010 0.000 1.380 12 I CB -0.741 37.252 38.000 -0.011 0.000 1.067 12 I HN 0.328 nan 8.210 nan 0.000 0.413 13 K N 1.450 121.846 120.400 -0.007 0.000 2.063 13 K HA 0.021 4.341 4.320 -0.000 0.000 0.208 13 K C 1.461 178.058 176.600 -0.006 0.000 1.048 13 K CA 1.315 57.599 56.287 -0.006 0.000 0.928 13 K CB -1.295 31.202 32.500 -0.005 0.000 0.713 13 K HN 0.461 nan 8.250 nan 0.000 0.442 17 K N 1.459 121.852 120.400 -0.013 0.000 2.329 17 K HA 0.846 5.166 4.320 -0.000 0.000 0.198 17 K C 1.165 177.759 176.600 -0.010 0.000 1.085 17 K CA 0.759 57.040 56.287 -0.010 0.000 0.961 17 K CB -0.468 32.028 32.500 -0.006 0.000 0.971 17 K HN 0.673 nan 8.250 nan 0.000 0.502 18 A N 0.669 123.483 122.820 -0.009 0.000 2.632 18 A HA 0.372 4.692 4.320 -0.000 0.000 0.229 18 A C 1.756 179.337 177.584 -0.005 0.000 1.047 18 A CA 0.935 52.969 52.037 -0.004 0.000 0.754 18 A CB -0.095 18.903 19.000 -0.004 0.000 0.969 18 A HN 1.021 nan 8.150 nan 0.000 0.509 19 R N 1.937 122.440 120.500 0.005 0.000 2.225 19 R HA 0.072 4.412 4.340 -0.000 0.000 0.194 19 R C 0.941 177.256 176.300 0.025 0.000 0.957 19 R CA 1.306 57.412 56.100 0.010 0.000 1.042 19 R CB -1.411 28.897 30.300 0.013 0.000 1.004 19 R HN 1.075 nan 8.270 nan 0.000 0.509 20 N N -0.912 117.810 118.700 0.038 0.000 2.267 20 N HA 0.038 4.778 4.740 -0.000 0.000 0.269 20 N C 0.571 176.145 175.510 0.106 0.000 1.287 20 N CA 0.174 53.271 53.050 0.079 0.000 0.916 20 N CB -0.368 38.167 38.487 0.081 0.000 1.052 20 N HN 0.059 nan 8.380 nan 0.000 0.496 21 F N -0.278 119.672 119.950 0.001 0.000 2.604 21 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 21 F C 1.583 177.384 175.800 0.002 0.000 1.131 21 F CA 0.668 58.668 58.000 -0.001 0.000 1.457 21 F CB -0.150 38.849 39.000 -0.001 0.000 1.095 21 F HN 0.449 nan 8.300 nan 0.000 0.574 22 E N 0.551 120.751 120.200 0.001 0.000 2.418 22 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 22 E C 2.078 178.605 176.600 -0.122 0.000 1.026 22 E CA 0.659 57.027 56.400 -0.054 0.000 0.862 22 E CB -0.293 29.413 29.700 0.009 0.000 0.799 22 E HN 0.622 nan 8.360 nan 0.000 0.518 23 R N 1.191 121.607 120.500 -0.140 0.000 2.152 23 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 23 R C 2.274 178.476 176.300 -0.163 0.000 1.117 23 R CA 1.478 57.506 56.100 -0.121 0.000 0.981 23 R CB -1.120 29.123 30.300 -0.096 0.000 0.870 23 R HN 0.158 nan 8.270 nan 0.000 0.451 24 V N -0.782 118.948 119.914 -0.307 0.000 3.078 24 V HA 0.007 4.127 4.120 -0.000 0.000 0.265 24 V C 1.530 177.542 176.094 -0.137 0.000 1.122 24 V CA 1.199 63.330 62.300 -0.281 0.000 1.141 24 V CB -0.477 31.016 31.823 -0.550 0.000 0.735 24 V HN 0.295 nan 8.190 nan 0.000 0.498 25 L N 0.767 121.915 121.223 -0.125 0.000 2.700 25 L HA 0.427 4.767 4.340 -0.000 0.000 0.234 25 L C 2.394 179.241 176.870 -0.038 0.000 1.156 25 L CA 0.441 55.238 54.840 -0.072 0.000 0.946 25 L CB -0.402 41.617 42.059 -0.066 0.000 1.216 25 L HN 0.391 nan 8.230 nan 0.000 0.493 26 G N 0.548 109.332 108.800 -0.026 0.000 2.475 26 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 26 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 26 G C 1.598 176.504 174.900 0.010 0.000 1.125 26 G CA 0.506 45.600 45.100 -0.010 0.000 0.755 26 G HN 0.156 nan 8.290 nan 0.000 0.565 27 K N 0.552 120.979 120.400 0.045 0.000 2.487 27 K HA 0.134 4.454 4.320 -0.000 0.000 0.192 27 K C 1.321 177.923 176.600 0.004 0.000 1.027 27 K CA -0.257 56.061 56.287 0.052 0.000 1.054 27 K CB -0.321 32.273 32.500 0.156 0.000 0.824 27 K HN 0.668 nan 8.250 nan 0.000 0.510 28 I N 0.063 120.619 120.570 -0.024 0.000 2.696 28 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 28 I C -0.041 176.062 176.117 -0.023 0.000 1.129 28 I CA -0.321 60.956 61.300 -0.039 0.000 1.410 28 I CB 0.901 38.871 38.000 -0.050 0.000 1.399 28 I HN -0.117 nan 8.210 nan 0.000 0.579 29 T N 4.673 119.213 114.554 -0.023 0.000 2.841 29 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 29 T C -0.526 174.163 174.700 -0.019 0.000 1.000 29 T CA -0.837 61.254 62.100 -0.016 0.000 0.977 29 T CB 1.754 70.615 68.868 -0.011 0.000 0.979 29 T HN 0.663 nan 8.240 nan 0.000 0.446 30 L N 3.621 124.834 121.223 -0.017 0.000 2.417 30 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 30 L C 0.566 177.426 176.870 -0.016 0.000 1.158 30 L CA 0.253 55.082 54.840 -0.018 0.000 0.819 30 L CB 0.919 42.968 42.059 -0.016 0.000 1.112 30 L HN 0.717 nan 8.230 nan 0.000 0.458 31 V N 1.346 121.248 119.914 -0.019 0.000 2.870 31 V HA 0.341 4.461 4.120 -0.000 0.000 0.232 31 V C 0.329 176.413 176.094 -0.016 0.000 1.161 31 V CA 0.888 63.178 62.300 -0.016 0.000 1.204 31 V CB 0.507 32.319 31.823 -0.018 0.000 1.003 31 V HN 0.893 nan 8.190 nan 0.000 0.499 32 S N -0.387 115.300 115.700 -0.022 0.000 2.546 32 S HA 0.875 5.345 4.470 -0.000 0.000 0.274 32 S C -0.812 173.772 174.600 -0.027 0.000 1.121 32 S CA -0.119 58.068 58.200 -0.021 0.000 0.887 32 S CB 2.317 65.505 63.200 -0.019 0.000 1.094 32 S HN 0.799 nan 8.310 nan 0.000 0.474 33 A N 0.981 123.788 122.820 -0.021 0.000 2.393 33 A HA 1.047 5.367 4.320 -0.000 0.000 0.306 33 A C -0.222 177.352 177.584 -0.016 0.000 1.050 33 A CA -0.427 51.597 52.037 -0.022 0.000 0.724 33 A CB 1.275 20.265 19.000 -0.016 0.000 1.248 33 A HN 2.161 nan 8.150 nan 0.000 0.424 34 A N 1.872 124.682 122.820 -0.017 0.000 2.564 34 A HA 0.861 5.181 4.320 -0.000 0.000 0.291 34 A C -3.200 174.382 177.584 -0.003 0.000 1.102 34 A CA -1.309 50.724 52.037 -0.007 0.000 0.660 34 A CB 0.411 19.408 19.000 -0.004 0.000 1.283 34 A HN 0.489 nan 8.150 nan 0.000 0.430 35 P HA 0.288 nan 4.420 nan 0.000 0.257 35 P C 0.914 178.226 177.300 0.021 0.000 1.189 35 P CA 2.341 65.449 63.100 0.012 0.000 0.780 35 P CB 0.171 31.881 31.700 0.016 0.000 0.772 36 G N 2.326 111.137 108.800 0.018 0.000 2.168 36 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 36 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 36 G C 0.095 175.005 174.900 0.017 0.000 0.997 36 G CA 0.324 45.442 45.100 0.031 0.000 0.708 36 G HN 0.667 nan 8.290 nan 0.000 0.520 37 K N -0.490 119.892 120.400 -0.029 0.000 2.553 37 K HA 0.606 4.926 4.320 -0.000 0.000 0.250 37 K C -1.151 175.381 176.600 -0.113 0.000 0.953 37 K CA -0.750 55.460 56.287 -0.127 0.000 0.800 37 K CB 2.184 34.604 32.500 -0.133 0.000 1.243 37 K HN 0.147 nan 8.250 nan 0.000 0.435 38 V N 5.748 125.579 119.914 -0.139 0.000 2.638 38 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 38 V C -0.576 175.457 176.094 -0.102 0.000 1.052 38 V CA -0.769 61.477 62.300 -0.091 0.000 0.885 38 V CB 1.794 33.583 31.823 -0.056 0.000 0.999 38 V HN 0.685 nan 8.190 nan 0.000 0.424 39 I N 3.893 124.419 120.570 -0.075 0.000 2.389 39 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 39 I C -0.444 175.648 176.117 -0.042 0.000 0.999 39 I CA -0.130 61.132 61.300 -0.062 0.000 1.129 39 I CB 1.598 39.568 38.000 -0.051 0.000 1.288 39 I HN 0.544 nan 8.210 nan 0.000 0.444 40 C N 4.526 123.802 119.300 -0.040 0.000 2.913 40 C HA 0.634 5.094 4.460 -0.000 0.000 0.322 40 C C 0.037 175.007 174.990 -0.032 0.000 1.292 40 C CA -0.459 58.539 59.018 -0.034 0.000 1.649 40 C CB 2.327 30.046 27.740 -0.036 0.000 2.139 40 C HN 0.744 nan 8.230 nan 0.000 0.475 44 V N 3.964 123.929 119.914 0.086 0.000 2.479 44 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 44 V C 0.157 176.397 176.094 0.242 0.000 1.031 44 V CA 0.421 62.840 62.300 0.198 0.000 1.038 44 V CB 0.777 32.667 31.823 0.112 0.000 0.981 44 V HN 0.722 nan 8.190 nan 0.000 0.478 45 E N 2.404 122.834 120.200 0.383 0.000 2.355 45 E HA 0.284 4.634 4.350 -0.000 0.000 0.261 45 E C 0.740 177.287 176.600 -0.088 0.000 0.943 45 E CA -0.742 55.675 56.400 0.029 0.000 0.806 45 E CB 1.823 31.464 29.700 -0.097 0.000 1.286 45 E HN 0.700 nan 8.360 nan 0.000 0.424 46 E N 1.242 121.386 120.200 -0.092 0.000 2.114 46 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 46 E C 1.415 177.944 176.600 -0.119 0.000 1.008 46 E CA 2.219 58.574 56.400 -0.075 0.000 0.810 46 E CB 0.059 29.723 29.700 -0.060 0.000 0.739 46 E HN 0.557 nan 8.360 nan 0.000 0.456 47 E N -1.096 118.949 120.200 -0.257 0.000 2.333 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 47 E C 1.227 177.706 176.600 -0.202 0.000 1.007 47 E CA 1.483 57.726 56.400 -0.262 0.000 0.845 47 E CB -0.322 29.176 29.700 -0.336 0.000 0.766 47 E HN 0.595 nan 8.360 nan 0.000 0.507 48 H N 0.675 119.749 119.070 0.006 0.000 2.551 48 H HA 0.112 4.667 4.556 -0.000 0.000 0.271 48 H C 0.530 175.900 175.328 0.070 0.000 0.984 48 H CA 0.380 56.443 56.048 0.024 0.000 1.164 48 H CB 0.504 30.278 29.762 0.021 0.000 1.437 48 H HN 0.172 nan 8.280 nan 0.000 0.550 49 T N -0.123 114.515 114.554 0.140 0.000 2.874 49 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 49 T C 0.606 175.415 174.700 0.183 0.000 0.994 49 T CA -1.021 61.159 62.100 0.134 0.000 1.015 49 T CB 1.756 70.668 68.868 0.073 0.000 1.028 49 T HN 0.320 nan 8.240 nan 0.000 0.523 50 N N 0.316 119.102 118.700 0.142 0.000 2.681 50 N HA 0.544 5.284 4.740 -0.000 0.000 0.311 50 N C 1.497 177.046 175.510 0.064 0.000 1.303 50 N CA -0.464 52.668 53.050 0.138 0.000 0.926 50 N CB -0.188 38.224 38.487 -0.125 0.000 1.136 50 N HN 0.685 nan 8.380 nan 0.000 0.592 51 A N -0.189 122.649 122.820 0.030 0.000 1.940 51 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 51 A C 1.803 179.389 177.584 0.002 0.000 1.176 51 A CA 1.752 53.800 52.037 0.017 0.000 0.631 51 A CB -1.270 17.732 19.000 0.005 0.000 0.814 51 A HN 0.735 nan 8.150 nan 0.000 0.446 52 I N -4.437 116.125 120.570 -0.014 0.000 3.810 52 I HA 0.482 4.652 4.170 -0.000 0.000 0.322 52 I C 1.093 177.208 176.117 -0.003 0.000 1.288 52 I CA 0.545 61.837 61.300 -0.012 0.000 1.143 52 I CB -0.365 37.621 38.000 -0.024 0.000 1.012 52 I HN 0.350 nan 8.210 nan 0.000 0.423 53 G N 1.809 110.614 108.800 0.008 0.000 2.141 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 53 G C 0.267 175.181 174.900 0.024 0.000 0.982 53 G CA 0.405 45.515 45.100 0.017 0.000 0.662 53 G HN 0.755 nan 8.290 nan 0.000 0.527 54 T N -2.342 112.224 114.554 0.020 0.000 2.905 54 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 54 T C 0.333 175.064 174.700 0.052 0.000 1.031 54 T CA -0.508 61.609 62.100 0.029 0.000 1.002 54 T CB 2.049 70.922 68.868 0.009 0.000 1.200 54 T HN 1.172 nan 8.240 nan 0.000 0.560 55 L N 2.140 123.403 121.223 0.067 0.000 2.628 55 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 55 L C 0.289 177.220 176.870 0.103 0.000 1.209 55 L CA 0.402 55.304 54.840 0.103 0.000 0.930 55 L CB -0.866 41.248 42.059 0.090 0.000 1.183 55 L HN 0.868 nan 8.230 nan 0.000 0.492 56 H N 3.531 122.639 119.070 0.063 0.000 2.929 56 H HA 0.222 4.778 4.556 0.000 0.000 0.317 56 H C 1.323 176.687 175.328 0.061 0.000 1.031 56 H CA 0.828 56.902 56.048 0.044 0.000 1.466 56 H CB 1.235 31.033 29.762 0.059 0.000 1.482 56 H HN 0.853 nan 8.280 nan 0.000 0.561 57 G N 2.994 111.758 108.800 -0.060 0.000 2.462 57 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 57 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 57 G C 1.660 176.758 174.900 0.329 0.000 1.121 57 G CA 0.572 45.718 45.100 0.076 0.000 0.758 57 G HN 0.762 nan 8.290 nan 0.000 0.559 58 G N 0.604 109.734 108.800 0.551 0.000 2.403 58 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 58 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 58 G C 1.670 176.727 174.900 0.263 0.000 1.154 58 G CA 0.898 46.214 45.100 0.359 0.000 0.784 58 G HN 0.391 nan 8.290 nan 0.000 0.538 59 L N 1.018 122.394 121.223 0.255 0.000 2.056 59 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 59 L C 2.804 179.756 176.870 0.136 0.000 1.078 59 L CA 2.330 57.266 54.840 0.160 0.000 0.749 59 L CB -1.024 41.114 42.059 0.132 0.000 0.901 59 L HN 0.144 nan 8.230 nan 0.000 0.433 60 T N 0.020 114.681 114.554 0.178 0.000 2.720 60 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 60 T C 1.900 176.652 174.700 0.087 0.000 1.037 60 T CA 1.499 63.680 62.100 0.135 0.000 1.144 60 T CB -0.501 68.507 68.868 0.233 0.000 0.864 60 T HN 0.547 nan 8.240 nan 0.000 0.444 61 A N 1.081 123.980 122.820 0.131 0.000 1.902 61 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 61 A C 2.559 180.165 177.584 0.036 0.000 1.181 61 A CA 2.097 54.173 52.037 0.066 0.000 0.623 61 A CB -1.190 17.874 19.000 0.106 0.000 0.818 61 A HN 0.485 nan 8.150 nan 0.000 0.443 62 T N 0.554 115.167 114.554 0.098 0.000 2.708 62 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 62 T C 1.834 176.559 174.700 0.042 0.000 1.037 62 T CA 1.497 63.666 62.100 0.115 0.000 1.146 62 T CB -0.428 68.566 68.868 0.210 0.000 0.865 62 T HN 0.356 nan 8.240 nan 0.000 0.435 63 L N 0.687 121.923 121.223 0.023 0.000 2.042 63 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 63 L C 2.692 179.546 176.870 -0.027 0.000 1.076 63 L CA 1.018 55.852 54.840 -0.010 0.000 0.749 63 L CB -0.705 41.343 42.059 -0.019 0.000 0.893 63 L HN 0.144 nan 8.230 nan 0.000 0.432 64 V N -0.321 119.568 119.914 -0.042 0.000 2.295 64 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 64 V C 2.303 178.318 176.094 -0.131 0.000 1.049 64 V CA 2.067 64.319 62.300 -0.079 0.000 1.024 64 V CB -0.483 31.277 31.823 -0.106 0.000 0.648 64 V HN 0.518 nan 8.190 nan 0.000 0.447 65 D N 0.135 120.434 120.400 -0.169 0.000 2.078 65 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 65 D C 2.050 178.331 176.300 -0.032 0.000 0.990 65 D CA 1.548 55.418 54.000 -0.218 0.000 0.827 65 D CB -0.253 40.474 40.800 -0.121 0.000 0.975 65 D HN 0.371 nan 8.370 nan 0.000 0.451 66 N N 0.113 118.815 118.700 0.002 0.000 2.135 66 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 66 N C 2.210 177.731 175.510 0.018 0.000 1.027 66 N CA 0.612 53.678 53.050 0.026 0.000 0.849 66 N CB -0.015 38.488 38.487 0.025 0.000 1.002 66 N HN 0.326 nan 8.380 nan 0.000 0.425 67 I N 0.562 121.132 120.570 0.000 0.000 2.493 67 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 67 I C 2.539 178.661 176.117 0.010 0.000 1.160 67 I CA 0.559 61.856 61.300 -0.005 0.000 1.445 67 I CB -0.270 37.718 38.000 -0.020 0.000 1.086 67 I HN 0.093 nan 8.210 nan 0.000 0.433 68 S N 0.155 115.871 115.700 0.028 0.000 2.368 68 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 68 S C 1.376 176.030 174.600 0.090 0.000 1.030 68 S CA 1.142 59.388 58.200 0.077 0.000 0.999 68 S CB -0.356 62.928 63.200 0.140 0.000 0.844 68 S HN 0.362 nan 8.310 nan 0.000 0.459 72 L N 0.885 122.117 121.223 0.014 0.000 2.191 72 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 72 L C 2.133 179.002 176.870 -0.001 0.000 1.103 72 L CA 1.257 56.100 54.840 0.005 0.000 0.769 72 L CB -0.297 41.761 42.059 -0.002 0.000 0.908 72 L HN 0.457 nan 8.230 nan 0.000 0.438 73 L N -1.464 119.759 121.223 0.000 0.000 2.395 73 L HA -0.134 4.206 4.340 -0.000 0.000 0.218 73 L C 1.776 178.644 176.870 -0.003 0.000 1.130 73 L CA 0.250 55.088 54.840 -0.002 0.000 0.826 73 L CB -0.272 41.786 42.059 -0.000 0.000 0.941 73 L HN 0.372 nan 8.230 nan 0.000 0.451 74 C N -0.631 118.668 119.300 -0.002 0.000 2.693 74 C HA 0.138 4.598 4.460 -0.000 0.000 0.286 74 C C 1.421 176.412 174.990 0.002 0.000 1.277 74 C CA -0.290 58.727 59.018 -0.002 0.000 1.705 74 C CB -0.940 26.797 27.740 -0.005 0.000 1.879 74 C HN 0.294 nan 8.230 nan 0.000 0.607 75 T N 0.337 114.892 114.554 0.002 0.000 2.881 75 T HA 0.117 4.467 4.350 -0.000 0.000 0.278 75 T C 1.126 175.826 174.700 -0.000 0.000 0.982 75 T CA -0.112 61.990 62.100 0.004 0.000 0.989 75 T CB 1.371 70.241 68.868 0.003 0.000 1.058 75 T HN 0.264 nan 8.240 nan 0.000 0.529 76 E N 0.764 120.965 120.200 0.001 0.000 2.051 76 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 76 E C 2.244 178.841 176.600 -0.006 0.000 0.991 76 E CA 1.419 57.819 56.400 -0.001 0.000 0.799 76 E CB -0.024 29.677 29.700 0.000 0.000 0.748 76 E HN 0.515 nan 8.360 nan 0.000 0.449 77 R N -0.891 119.603 120.500 -0.009 0.000 2.081 77 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 77 R C 1.367 177.657 176.300 -0.018 0.000 1.131 77 R CA 1.508 57.598 56.100 -0.016 0.000 0.960 77 R CB -0.382 29.904 30.300 -0.024 0.000 0.856 77 R HN 0.372 nan 8.270 nan 0.000 0.436 78 G N -1.038 107.753 108.800 -0.015 0.000 2.155 78 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 78 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 78 G C -0.019 174.869 174.900 -0.019 0.000 0.983 78 G CA 0.336 45.427 45.100 -0.014 0.000 0.676 78 G HN 0.663 nan 8.290 nan 0.000 0.528 79 A N 0.789 123.592 122.820 -0.030 0.000 2.354 79 A HA 0.725 5.045 4.320 -0.000 0.000 0.281 79 A C 0.131 177.692 177.584 -0.038 0.000 1.174 79 A CA -0.541 51.473 52.037 -0.038 0.000 0.828 79 A CB 0.835 19.801 19.000 -0.057 0.000 1.099 79 A HN 0.170 nan 8.150 nan 0.000 0.516 80 P HA -0.009 nan 4.420 nan 0.000 0.215 80 P C 0.899 178.180 177.300 -0.032 0.000 1.157 80 P CA 1.615 64.705 63.100 -0.016 0.000 0.863 80 P CB -0.158 31.541 31.700 -0.002 0.000 0.787 81 G N -0.831 107.942 108.800 -0.045 0.000 2.758 81 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 81 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 81 G C -0.790 174.091 174.900 -0.031 0.000 1.389 81 G CA -0.456 44.605 45.100 -0.065 0.000 0.845 81 G HN 0.248 nan 8.290 nan 0.000 0.572 82 V N 0.951 120.854 119.914 -0.018 0.000 2.547 82 V HA 0.631 4.751 4.120 -0.000 0.000 0.299 82 V C 0.965 177.049 176.094 -0.017 0.000 1.040 82 V CA -0.223 62.084 62.300 0.012 0.000 0.913 82 V CB 1.838 33.687 31.823 0.043 0.000 0.992 82 V HN 1.072 nan 8.190 nan 0.000 0.449 83 S N 2.462 118.169 115.700 0.012 0.000 2.549 83 S HA 0.240 4.710 4.470 -0.000 0.000 0.283 83 S C 0.739 175.337 174.600 -0.005 0.000 1.320 83 S CA -0.435 57.766 58.200 0.002 0.000 1.058 83 S CB 1.369 64.693 63.200 0.206 0.000 0.882 83 S HN 0.518 nan 8.310 nan 0.000 0.498 84 V N 2.027 121.913 119.914 -0.047 0.000 2.854 84 V HA 0.227 4.347 4.120 -0.000 0.000 0.236 84 V C 0.466 176.571 176.094 0.018 0.000 1.157 84 V CA 0.747 63.031 62.300 -0.026 0.000 1.187 84 V CB 0.086 31.877 31.823 -0.053 0.000 0.949 84 V HN 0.695 nan 8.190 nan 0.000 0.488 88 I N 0.852 121.387 120.570 -0.059 0.000 2.569 88 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 88 I C -0.771 175.184 176.117 -0.270 0.000 1.088 88 I CA -0.661 60.512 61.300 -0.213 0.000 1.047 88 I CB 2.550 40.351 38.000 -0.331 0.000 1.237 88 I HN 0.586 nan 8.210 nan 0.000 0.421 89 T N 4.884 119.255 114.554 -0.305 0.000 2.770 89 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 89 T C -0.705 173.814 174.700 -0.302 0.000 0.988 89 T CA -0.350 61.637 62.100 -0.189 0.000 0.957 89 T CB 0.609 69.433 68.868 -0.075 0.000 0.930 89 T HN 0.184 nan 8.240 nan 0.000 0.443 93 P HA 0.549 nan 4.420 nan 0.000 0.272 93 P C -0.971 176.353 177.300 0.039 0.000 1.223 93 P CA -0.357 62.768 63.100 0.040 0.000 0.784 93 P CB 0.512 32.224 31.700 0.020 0.000 0.923 94 A N 0.896 123.743 122.820 0.044 0.000 2.277 94 A HA 0.596 4.916 4.320 -0.000 0.000 0.318 94 A C 0.391 177.998 177.584 0.039 0.000 1.339 94 A CA -0.591 51.470 52.037 0.040 0.000 0.875 94 A CB -0.358 18.668 19.000 0.044 0.000 1.158 94 A HN 0.524 nan 8.150 nan 0.000 0.514 95 K N 2.205 122.625 120.400 0.032 0.000 2.180 95 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 95 K C 0.253 176.876 176.600 0.039 0.000 1.014 95 K CA -0.390 55.916 56.287 0.031 0.000 0.913 95 K CB 0.240 32.754 32.500 0.023 0.000 1.008 95 K HN 0.915 nan 8.250 nan 0.000 0.490 96 L N 1.268 122.514 121.223 0.038 0.000 2.490 96 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 96 L C 1.555 178.447 176.870 0.037 0.000 1.201 96 L CA 1.998 56.864 54.840 0.043 0.000 0.869 96 L CB 0.054 42.132 42.059 0.031 0.000 1.123 96 L HN 1.193 nan 8.230 nan 0.000 0.484 97 G N 2.874 111.702 108.800 0.045 0.000 2.253 97 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 97 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 97 G C 0.357 175.276 174.900 0.032 0.000 0.998 97 G CA 0.415 45.537 45.100 0.036 0.000 0.621 97 G HN 0.717 nan 8.290 nan 0.000 0.524 98 E N 1.434 121.653 120.200 0.033 0.000 2.360 98 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 98 E C -0.635 175.977 176.600 0.021 0.000 1.022 98 E CA -0.407 56.008 56.400 0.025 0.000 0.887 98 E CB 0.283 29.998 29.700 0.024 0.000 0.990 98 E HN 0.311 nan 8.360 nan 0.000 0.426 99 D N 4.205 124.613 120.400 0.013 0.000 2.210 99 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 99 D C 0.135 176.435 176.300 0.000 0.000 1.078 99 D CA -0.144 53.859 54.000 0.005 0.000 0.875 99 D CB 1.102 41.904 40.800 0.005 0.000 1.175 99 D HN 0.423 nan 8.370 nan 0.000 0.440 100 I N -1.894 118.670 120.570 -0.011 0.000 2.892 100 I HA 0.611 4.781 4.170 -0.000 0.000 0.306 100 I C -1.059 175.047 176.117 -0.018 0.000 1.078 100 I CA -1.007 60.286 61.300 -0.012 0.000 1.032 100 I CB 2.156 40.147 38.000 -0.016 0.000 1.229 100 I HN -0.065 nan 8.210 nan 0.000 0.435 101 V N 4.927 124.833 119.914 -0.014 0.000 2.448 101 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 101 V C -0.352 175.730 176.094 -0.019 0.000 1.025 101 V CA -0.367 61.923 62.300 -0.016 0.000 0.859 101 V CB 1.527 33.345 31.823 -0.009 0.000 0.988 101 V HN 0.502 nan 8.190 nan 0.000 0.431 102 I N 3.719 124.273 120.570 -0.028 0.000 2.328 102 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 102 I C 0.326 176.420 176.117 -0.038 0.000 1.012 102 I CA 0.262 61.544 61.300 -0.030 0.000 1.195 102 I CB 1.652 39.631 38.000 -0.035 0.000 1.350 102 I HN 0.534 nan 8.210 nan 0.000 0.464 103 T N 5.742 120.276 114.554 -0.034 0.000 2.772 103 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 103 T C -0.174 174.479 174.700 -0.078 0.000 0.994 103 T CA -0.605 61.454 62.100 -0.068 0.000 0.951 103 T CB 1.219 70.065 68.868 -0.037 0.000 0.933 103 T HN 0.604 nan 8.240 nan 0.000 0.447 104 A N 3.709 126.442 122.820 -0.144 0.000 2.342 104 A HA 0.744 5.064 4.320 -0.000 0.000 0.323 104 A C -0.737 176.716 177.584 -0.218 0.000 1.125 104 A CA -0.733 51.245 52.037 -0.098 0.000 0.785 104 A CB 0.856 19.833 19.000 -0.038 0.000 1.221 104 A HN 0.873 nan 8.150 nan 0.000 0.463 105 H N 0.957 120.044 119.070 0.028 0.000 2.637 105 H HA 0.408 4.964 4.556 0.000 0.000 0.363 105 H C -1.051 174.303 175.328 0.044 0.000 1.131 105 H CA -0.512 55.554 56.048 0.030 0.000 1.183 105 H CB 2.099 31.876 29.762 0.025 0.000 1.637 105 H HN 0.377 nan 8.280 nan 0.000 0.531 106 V N 4.946 124.961 119.914 0.167 0.000 2.385 106 V HA 0.036 4.156 4.120 -0.000 0.000 0.269 106 V C 1.461 177.635 176.094 0.134 0.000 1.043 106 V CA 0.024 62.400 62.300 0.126 0.000 0.906 106 V CB 0.735 32.609 31.823 0.084 0.000 0.995 106 V HN 0.649 nan 8.190 nan 0.000 0.467 107 L N 3.469 124.777 121.223 0.141 0.000 2.127 107 L HA 0.215 4.555 4.340 -0.000 0.000 0.203 107 L C 0.877 177.812 176.870 0.109 0.000 1.080 107 L CA 0.801 55.704 54.840 0.105 0.000 0.768 107 L CB -0.033 42.081 42.059 0.091 0.000 0.924 107 L HN 0.672 nan 8.230 nan 0.000 0.444 108 K N 0.163 120.677 120.400 0.190 0.000 2.625 108 K HA 0.369 4.689 4.320 -0.000 0.000 0.284 108 K C -1.931 174.825 176.600 0.261 0.000 0.984 108 K CA -0.671 55.741 56.287 0.208 0.000 0.865 108 K CB 1.446 34.059 32.500 0.187 0.000 1.468 108 K HN 0.080 nan 8.250 nan 0.000 0.407 109 Q N 1.275 121.177 119.800 0.170 0.000 2.443 109 Q HA 0.584 4.924 4.340 -0.000 0.000 0.258 109 Q C -1.090 174.945 176.000 0.059 0.000 0.967 109 Q CA -1.012 54.840 55.803 0.082 0.000 0.951 109 Q CB 1.755 30.502 28.738 0.014 0.000 1.459 109 Q HN 0.757 nan 8.270 nan 0.000 0.415 110 G N 0.970 109.790 108.800 0.034 0.000 3.135 110 G HA2 0.557 4.517 3.960 -0.000 0.000 0.159 110 G HA3 0.557 4.517 3.960 -0.000 0.000 0.159 110 G C 0.514 175.403 174.900 -0.018 0.000 1.244 110 G CA -0.021 45.094 45.100 0.026 0.000 0.965 110 G HN 0.679 nan 8.290 nan 0.000 0.599 111 K N -1.143 119.247 120.400 -0.016 0.000 2.057 111 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 111 K C 2.268 178.818 176.600 -0.083 0.000 1.050 111 K CA 2.544 58.808 56.287 -0.038 0.000 0.935 111 K CB -1.108 31.380 32.500 -0.020 0.000 0.715 111 K HN 0.930 nan 8.250 nan 0.000 0.439 112 T N -3.572 110.933 114.554 -0.082 0.000 3.004 112 T HA 0.478 4.828 4.350 -0.000 0.000 0.266 112 T C -0.124 174.476 174.700 -0.166 0.000 0.986 112 T CA -0.303 61.701 62.100 -0.161 0.000 0.902 112 T CB 0.381 69.225 68.868 -0.039 0.000 1.118 112 T HN 0.047 nan 8.240 nan 0.000 0.522 113 L N 1.788 122.924 121.223 -0.145 0.000 2.410 113 L HA 0.866 5.206 4.340 -0.000 0.000 0.270 113 L C -0.813 175.791 176.870 -0.444 0.000 0.983 113 L CA -1.419 53.244 54.840 -0.296 0.000 0.822 113 L CB 1.745 43.647 42.059 -0.262 0.000 1.285 113 L HN 0.333 nan 8.230 nan 0.000 0.409 114 A N 3.277 125.739 122.820 -0.597 0.000 2.371 114 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 114 A C -1.528 175.662 177.584 -0.656 0.000 1.068 114 A CA -0.339 51.426 52.037 -0.454 0.000 0.744 114 A CB 0.889 19.760 19.000 -0.214 0.000 1.239 114 A HN 0.395 nan 8.150 nan 0.000 0.435 115 F N 0.840 120.784 119.950 -0.011 0.000 2.520 115 F HA 0.714 5.241 4.527 0.000 0.000 0.322 115 F C 0.794 176.611 175.800 0.028 0.000 1.103 115 F CA -0.291 57.710 58.000 0.001 0.000 0.926 115 F CB 2.689 41.694 39.000 0.009 0.000 1.154 115 F HN 0.647 nan 8.300 nan 0.000 0.453 116 T N -1.608 113.077 114.554 0.218 0.000 2.901 116 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 116 T C -0.968 173.834 174.700 0.170 0.000 1.084 116 T CA -0.939 61.268 62.100 0.178 0.000 1.008 116 T CB 1.848 70.811 68.868 0.158 0.000 1.170 116 T HN 0.603 nan 8.240 nan 0.000 0.509 117 S N 0.289 116.076 115.700 0.145 0.000 2.557 117 S HA 0.692 5.162 4.470 -0.000 0.000 0.291 117 S C -1.491 173.173 174.600 0.106 0.000 1.116 117 S CA -0.578 57.691 58.200 0.115 0.000 0.992 117 S CB 1.102 64.363 63.200 0.101 0.000 1.028 117 S HN 0.817 nan 8.310 nan 0.000 0.484 118 V N 4.521 124.472 119.914 0.061 0.000 2.525 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 118 V C -1.251 174.851 176.094 0.013 0.000 1.034 118 V CA -0.873 61.447 62.300 0.033 0.000 0.863 118 V CB 2.056 33.881 31.823 0.003 0.000 0.999 118 V HN 0.847 nan 8.190 nan 0.000 0.423 119 D N 4.710 125.123 120.400 0.023 0.000 2.217 119 D HA 0.491 5.131 4.640 -0.000 0.000 0.243 119 D C -0.703 175.594 176.300 -0.004 0.000 1.054 119 D CA -0.355 53.651 54.000 0.009 0.000 0.838 119 D CB 2.388 43.207 40.800 0.032 0.000 1.162 119 D HN 0.171 nan 8.370 nan 0.000 0.472 120 L N 2.478 123.692 121.223 -0.014 0.000 2.282 120 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 120 L C 0.729 177.598 176.870 -0.002 0.000 1.033 120 L CA -0.349 54.484 54.840 -0.011 0.000 0.807 120 L CB 0.848 42.900 42.059 -0.012 0.000 1.209 120 L HN 0.421 nan 8.230 nan 0.000 0.423 121 T N -0.831 113.723 114.554 0.000 0.000 2.906 121 T HA 0.352 4.702 4.350 -0.000 0.000 0.295 121 T C -0.128 174.575 174.700 0.005 0.000 1.061 121 T CA -0.891 61.212 62.100 0.005 0.000 1.000 121 T CB 2.286 71.158 68.868 0.008 0.000 1.103 121 T HN 0.386 nan 8.240 nan 0.000 0.486 122 N N 1.408 120.113 118.700 0.008 0.000 2.431 122 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 122 N C 1.040 176.554 175.510 0.006 0.000 1.184 122 N CA -0.164 52.891 53.050 0.009 0.000 0.943 122 N CB 1.287 39.780 38.487 0.011 0.000 1.080 122 N HN 0.868 nan 8.380 nan 0.000 0.477 123 K N 3.465 123.868 120.400 0.004 0.000 2.113 123 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 123 K C 1.357 177.959 176.600 0.005 0.000 1.047 123 K CA 1.725 58.014 56.287 0.003 0.000 0.928 123 K CB 0.005 32.505 32.500 0.001 0.000 0.716 123 K HN 0.626 nan 8.250 nan 0.000 0.446 124 A N -0.057 122.766 122.820 0.006 0.000 1.970 124 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 124 A C 1.994 179.582 177.584 0.007 0.000 1.170 124 A CA 1.727 53.768 52.037 0.006 0.000 0.645 124 A CB -0.364 18.641 19.000 0.007 0.000 0.816 124 A HN 0.582 nan 8.150 nan 0.000 0.447 125 T N -5.817 108.741 114.554 0.007 0.000 2.990 125 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 125 T C 1.491 176.196 174.700 0.008 0.000 1.041 125 T CA 1.132 63.237 62.100 0.008 0.000 1.010 125 T CB 0.325 69.198 68.868 0.008 0.000 1.003 125 T HN 1.615 nan 8.240 nan 0.000 0.499 126 G N 1.402 110.207 108.800 0.008 0.000 2.184 126 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.264 126 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.264 126 G C 0.381 175.287 174.900 0.009 0.000 0.975 126 G CA 0.591 45.696 45.100 0.009 0.000 0.642 126 G HN 1.121 nan 8.290 nan 0.000 0.536 127 K N 0.043 120.449 120.400 0.010 0.000 2.489 127 K HA 0.614 4.934 4.320 -0.000 0.000 0.278 127 K C 0.494 177.101 176.600 0.011 0.000 1.000 127 K CA 0.283 56.576 56.287 0.011 0.000 1.012 127 K CB 0.446 32.953 32.500 0.012 0.000 0.903 127 K HN 1.048 nan 8.250 nan 0.000 0.485 128 L N 3.633 124.862 121.223 0.011 0.000 2.418 128 L HA 0.221 4.561 4.340 -0.000 0.000 0.274 128 L C 1.212 178.090 176.870 0.014 0.000 1.135 128 L CA 0.052 54.898 54.840 0.009 0.000 0.870 128 L CB 0.146 42.208 42.059 0.005 0.000 1.154 128 L HN 0.788 nan 8.230 nan 0.000 0.462 129 I N 3.596 124.175 120.570 0.014 0.000 2.556 129 I HA 0.226 4.396 4.170 -0.000 0.000 0.251 129 I C 0.758 176.891 176.117 0.025 0.000 1.105 129 I CA 0.683 62.001 61.300 0.029 0.000 1.436 129 I CB 0.062 38.082 38.000 0.033 0.000 1.139 129 I HN 0.726 nan 8.210 nan 0.000 0.438 130 A N 0.152 122.961 122.820 -0.018 0.000 2.601 130 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 130 A C -1.355 176.168 177.584 -0.101 0.000 1.075 130 A CA -0.394 51.585 52.037 -0.096 0.000 0.671 130 A CB 1.641 20.534 19.000 -0.179 0.000 1.277 130 A HN 0.127 nan 8.150 nan 0.000 0.417 131 Q N 0.390 120.105 119.800 -0.142 0.000 2.289 131 Q HA 0.591 4.931 4.340 -0.000 0.000 0.270 131 Q C -0.637 175.294 176.000 -0.114 0.000 1.038 131 Q CA -0.391 55.357 55.803 -0.091 0.000 0.812 131 Q CB 2.187 30.895 28.738 -0.050 0.000 1.300 131 Q HN 1.510 nan 8.270 nan 0.000 0.427 132 G N 2.609 111.364 108.800 -0.074 0.000 2.571 132 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 132 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 132 G C -1.664 173.241 174.900 0.008 0.000 1.314 132 G CA -0.635 44.429 45.100 -0.060 0.000 0.975 132 G HN 0.537 nan 8.290 nan 0.000 0.485 133 R N -0.046 120.479 120.500 0.042 0.000 2.562 133 R HA 0.508 4.848 4.340 -0.000 0.000 0.298 133 R C -1.548 174.864 176.300 0.186 0.000 0.961 133 R CA -0.816 55.348 56.100 0.106 0.000 0.881 133 R CB 1.546 31.901 30.300 0.092 0.000 1.159 133 R HN 0.618 nan 8.270 nan 0.000 0.450 134 H N 1.030 120.147 119.070 0.078 0.000 2.609 134 H HA 0.370 4.926 4.556 -0.000 0.000 0.344 134 H C -1.358 174.016 175.328 0.077 0.000 1.040 134 H CA -0.218 55.868 56.048 0.064 0.000 1.216 134 H CB 1.926 31.711 29.762 0.039 0.000 1.529 134 H HN 0.460 nan 8.280 nan 0.000 0.519 135 T N 6.140 120.661 114.554 -0.055 0.000 2.771 135 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 135 T C -0.442 174.027 174.700 -0.385 0.000 0.982 135 T CA -0.821 61.171 62.100 -0.180 0.000 0.978 135 T CB 0.539 69.413 68.868 0.010 0.000 0.930 135 T HN 0.446 nan 8.240 nan 0.000 0.447 136 K N 1.672 121.811 120.400 -0.435 0.000 2.385 136 K HA 0.458 4.778 4.320 -0.000 0.000 0.248 136 K C -1.000 175.480 176.600 -0.200 0.000 0.955 136 K CA -1.067 55.021 56.287 -0.331 0.000 0.816 136 K CB 1.964 34.258 32.500 -0.344 0.000 1.250 136 K HN 0.541 nan 8.250 nan 0.000 0.434 137 H N 1.505 120.456 119.070 -0.199 0.000 2.473 137 H HA 0.463 5.019 4.556 -0.000 0.000 0.327 137 H C -0.933 174.324 175.328 -0.118 0.000 1.105 137 H CA -0.228 55.731 56.048 -0.148 0.000 1.280 137 H CB 0.583 30.285 29.762 -0.100 0.000 1.450 137 H HN 0.380 nan 8.280 nan 0.000 0.492 138 L N 0.000 120.883 121.223 -0.566 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.610 54.840 -0.384 0.000 0.813 138 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502