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 1r9t_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 N N 1.704 120.369 118.700 -0.058 0.000 2.254 2 N HA 0.291 5.030 4.740 -0.001 0.000 0.190 2 N C 0.576 176.030 175.510 -0.094 0.000 1.107 2 N CA 0.590 53.599 53.050 -0.068 0.000 0.869 2 N CB 0.984 39.431 38.487 -0.066 0.000 0.983 2 N HN 0.488 nan 8.380 nan 0.000 0.487 3 A N 2.762 125.523 122.820 -0.098 0.000 2.587 3 A HA 0.169 4.489 4.320 -0.001 0.000 0.233 3 A C -1.991 175.527 177.584 -0.109 0.000 1.049 3 A CA 0.067 52.037 52.037 -0.112 0.000 0.754 3 A CB -0.275 18.672 19.000 -0.088 0.000 0.977 3 A HN 0.152 nan 8.150 nan 0.000 0.509 4 P HA 0.564 nan 4.420 nan 0.000 0.324 4 P C -1.550 175.608 177.300 -0.237 0.000 1.409 4 P CA -0.827 62.171 63.100 -0.169 0.000 1.240 4 P CB 1.415 33.029 31.700 -0.144 0.000 1.872 5 D N 0.422 120.583 120.400 -0.399 0.000 2.378 5 D HA 0.100 4.739 4.640 -0.001 0.000 0.238 5 D C 1.734 177.748 176.300 -0.475 0.000 1.180 5 D CA -0.096 53.603 54.000 -0.501 0.000 0.895 5 D CB 0.847 41.166 40.800 -0.802 0.000 1.192 5 D HN 0.158 nan 8.370 nan 0.000 0.438 6 R N 1.170 121.540 120.500 -0.216 0.000 2.075 6 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 6 R C 2.375 178.498 176.300 -0.294 0.000 1.140 6 R CA 1.258 57.264 56.100 -0.158 0.000 0.928 6 R CB -0.923 29.410 30.300 0.054 0.000 0.834 6 R HN 0.706 nan 8.270 nan 0.000 0.429 7 F N 2.512 122.520 119.950 0.098 0.000 2.090 7 F HA -0.324 4.201 4.527 -0.003 0.000 0.291 7 F C 1.530 176.951 175.800 -0.631 0.000 1.046 7 F CA 1.819 59.706 58.000 -0.188 0.000 1.290 7 F CB -1.222 37.816 39.000 0.064 0.000 1.021 7 F HN 0.104 nan 8.300 nan 0.000 0.493 8 E N 1.464 121.165 120.200 -0.832 0.000 2.352 8 E HA -0.220 4.129 4.350 -0.001 0.000 0.203 8 E C 2.194 178.581 176.600 -0.355 0.000 1.024 8 E CA 1.472 57.617 56.400 -0.426 0.000 0.842 8 E CB -0.648 28.839 29.700 -0.354 0.000 0.753 8 E HN 0.593 nan 8.360 nan 0.000 0.508 9 L N -0.038 120.949 121.223 -0.392 0.000 2.131 9 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 9 L C 1.915 178.590 176.870 -0.324 0.000 1.092 9 L CA 1.416 56.121 54.840 -0.223 0.000 0.759 9 L CB -0.484 41.579 42.059 0.007 0.000 0.903 9 L HN 0.272 nan 8.230 nan 0.000 0.435 10 F N -3.319 116.692 119.950 0.101 0.000 2.838 10 F HA 0.452 4.978 4.527 -0.002 0.000 0.329 10 F C -0.145 175.709 175.800 0.090 0.000 1.116 10 F CA -1.049 57.003 58.000 0.087 0.000 1.155 10 F CB -0.284 38.762 39.000 0.076 0.000 1.106 10 F HN -0.264 nan 8.300 nan 0.000 0.538 11 L N 2.847 123.814 121.223 -0.426 0.000 2.305 11 L HA 0.534 4.873 4.340 -0.001 0.000 0.284 11 L C -0.748 176.101 176.870 -0.036 0.000 1.013 11 L CA -0.957 53.838 54.840 -0.075 0.000 0.819 11 L CB 1.477 43.521 42.059 -0.025 0.000 1.227 11 L HN 0.002 nan 8.230 nan 0.000 0.417 12 L N 4.103 125.320 121.223 -0.011 0.000 2.315 12 L HA 0.435 4.774 4.340 -0.001 0.000 0.283 12 L C 1.361 178.222 176.870 -0.015 0.000 1.089 12 L CA 0.236 55.060 54.840 -0.026 0.000 0.833 12 L CB -0.003 42.037 42.059 -0.032 0.000 1.170 12 L HN 0.707 nan 8.230 nan 0.000 0.442 13 G N 2.776 111.569 108.800 -0.013 0.000 2.060 13 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.260 13 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.260 13 G C 0.031 174.918 174.900 -0.020 0.000 1.494 13 G CA -0.219 44.878 45.100 -0.005 0.000 1.033 13 G HN 0.676 nan 8.290 nan 0.000 0.429 14 E N 0.832 121.016 120.200 -0.026 0.000 1.998 14 E HA 0.440 4.789 4.350 -0.001 0.000 0.257 14 E C 0.360 176.939 176.600 -0.034 0.000 1.038 14 E CA 0.181 56.565 56.400 -0.028 0.000 0.869 14 E CB -0.056 29.631 29.700 -0.021 0.000 1.135 14 E HN 0.888 nan 8.360 nan 0.000 0.430 15 G N 3.559 112.338 108.800 -0.034 0.000 2.402 15 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.206 15 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.206 15 G C -0.282 174.592 174.900 -0.044 0.000 0.637 15 G CA 0.504 45.582 45.100 -0.037 0.000 0.974 15 G HN 0.545 nan 8.290 nan 0.000 0.308 16 E N -0.246 119.923 120.200 -0.051 0.000 2.412 16 E HA 0.499 4.849 4.350 -0.001 0.000 0.283 16 E C -0.865 175.695 176.600 -0.066 0.000 1.160 16 E CA -0.273 56.089 56.400 -0.063 0.000 0.918 16 E CB 1.329 30.992 29.700 -0.061 0.000 1.194 16 E HN 1.113 nan 8.360 nan 0.000 0.428 17 S N 1.473 117.122 115.700 -0.084 0.000 2.579 17 S HA 0.240 4.709 4.470 -0.001 0.000 0.290 17 S C 0.243 174.764 174.600 -0.133 0.000 1.123 17 S CA -0.975 57.170 58.200 -0.092 0.000 0.894 17 S CB 1.856 65.005 63.200 -0.086 0.000 1.095 17 S HN 0.526 nan 8.310 nan 0.000 0.450 18 K N 0.551 120.869 120.400 -0.138 0.000 1.985 18 K HA 0.073 4.392 4.320 -0.001 0.000 0.210 18 K C 0.234 176.639 176.600 -0.324 0.000 1.047 18 K CA 1.219 57.383 56.287 -0.205 0.000 0.932 18 K CB -0.154 32.245 32.500 -0.169 0.000 0.716 18 K HN 0.561 nan 8.250 nan 0.000 0.439 19 L N 0.331 121.370 121.223 -0.307 0.000 2.334 19 L HA 0.405 4.745 4.340 -0.001 0.000 0.270 19 L C -0.451 176.278 176.870 -0.235 0.000 1.018 19 L CA -0.860 53.742 54.840 -0.396 0.000 0.811 19 L CB 1.565 43.357 42.059 -0.445 0.000 1.271 19 L HN -0.075 nan 8.230 nan 0.000 0.443 20 K N 1.873 122.138 120.400 -0.224 0.000 2.541 20 K HA 0.617 4.936 4.320 -0.001 0.000 0.250 20 K C -1.725 174.812 176.600 -0.104 0.000 0.950 20 K CA -0.349 55.861 56.287 -0.130 0.000 0.805 20 K CB 1.741 34.183 32.500 -0.097 0.000 1.166 20 K HN 0.538 nan 8.250 nan 0.000 0.430 21 I N 4.364 124.895 120.570 -0.065 0.000 2.439 21 I HA 0.257 4.426 4.170 -0.001 0.000 0.283 21 I C -1.208 174.906 176.117 -0.005 0.000 1.023 21 I CA -0.541 60.741 61.300 -0.030 0.000 1.100 21 I CB 1.740 39.724 38.000 -0.027 0.000 1.238 21 I HN 0.701 nan 8.210 nan 0.000 0.445 22 D N 7.845 128.253 120.400 0.014 0.000 2.392 22 D HA 0.542 5.182 4.640 -0.001 0.000 0.246 22 D C -2.671 173.649 176.300 0.033 0.000 1.013 22 D CA -1.508 52.505 54.000 0.022 0.000 0.993 22 D CB 0.957 41.770 40.800 0.021 0.000 1.219 22 D HN 0.182 nan 8.370 nan 0.000 0.538 23 P HA 0.153 nan 4.420 nan 0.000 0.301 23 P C -1.065 176.257 177.300 0.037 0.000 1.348 23 P CA -0.446 62.674 63.100 0.033 0.000 0.826 23 P CB 1.105 32.820 31.700 0.025 0.000 0.945 24 D N 2.774 123.202 120.400 0.047 0.000 2.417 24 D HA 0.010 4.649 4.640 -0.001 0.000 0.250 24 D C 1.009 177.329 176.300 0.033 0.000 1.166 24 D CA 0.446 54.475 54.000 0.049 0.000 0.881 24 D CB 1.150 41.990 40.800 0.066 0.000 1.164 24 D HN 0.329 nan 8.370 nan 0.000 0.467 25 T N 2.709 117.278 114.554 0.026 0.000 2.732 25 T HA -0.115 4.235 4.350 -0.001 0.000 0.261 25 T C 1.814 176.520 174.700 0.010 0.000 1.040 25 T CA 0.323 62.433 62.100 0.017 0.000 1.145 25 T CB 0.114 68.991 68.868 0.016 0.000 0.866 25 T HN 0.293 nan 8.240 nan 0.000 0.427 26 K N 2.132 122.535 120.400 0.006 0.000 2.077 26 K HA -0.002 4.317 4.320 -0.001 0.000 0.213 26 K C 1.792 178.384 176.600 -0.013 0.000 1.051 26 K CA 1.647 57.931 56.287 -0.005 0.000 0.929 26 K CB -0.802 31.693 32.500 -0.009 0.000 0.715 26 K HN 0.578 nan 8.250 nan 0.000 0.451 27 A N 0.685 123.500 122.820 -0.009 0.000 3.778 27 A HA 0.576 4.895 4.320 -0.001 0.000 0.156 27 A C -2.327 175.257 177.584 0.000 0.000 1.681 27 A CA -0.405 51.621 52.037 -0.019 0.000 1.240 27 A CB 0.220 19.203 19.000 -0.027 0.000 1.750 27 A HN 0.162 nan 8.150 nan 0.000 0.675 28 P HA 0.355 nan 4.420 nan 0.000 0.352 28 P C -1.179 176.138 177.300 0.029 0.000 1.277 28 P CA -0.672 62.438 63.100 0.017 0.000 1.419 28 P CB 1.362 33.070 31.700 0.014 0.000 2.584 29 N N -1.152 117.569 118.700 0.035 0.000 2.696 29 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 29 N C -1.036 174.502 175.510 0.047 0.000 1.090 29 N CA 1.377 54.453 53.050 0.044 0.000 0.716 29 N CB -1.162 37.354 38.487 0.049 0.000 1.020 29 N HN 0.736 nan 8.380 nan 0.000 0.548 30 A N -1.066 121.784 122.820 0.050 0.000 2.549 30 A HA 0.774 5.093 4.320 -0.001 0.000 0.297 30 A C -0.764 176.859 177.584 0.065 0.000 1.061 30 A CA -0.386 51.691 52.037 0.067 0.000 0.690 30 A CB 2.395 21.447 19.000 0.087 0.000 1.287 30 A HN 0.088 nan 8.150 nan 0.000 0.402 31 V N 0.810 120.770 119.914 0.078 0.000 3.049 31 V HA 0.678 4.797 4.120 -0.001 0.000 0.309 31 V C -1.129 175.023 176.094 0.097 0.000 1.148 31 V CA -0.479 61.866 62.300 0.074 0.000 0.990 31 V CB 2.326 34.186 31.823 0.062 0.000 1.039 31 V HN 0.903 nan 8.190 nan 0.000 0.430 32 V N 5.080 125.048 119.914 0.090 0.000 2.445 32 V HA 0.466 4.586 4.120 -0.001 0.000 0.283 32 V C -0.468 175.685 176.094 0.099 0.000 1.014 32 V CA -0.239 62.128 62.300 0.111 0.000 0.852 32 V CB 1.592 33.487 31.823 0.121 0.000 1.021 32 V HN 0.688 nan 8.190 nan 0.000 0.435 33 I N 4.713 125.362 120.570 0.132 0.000 2.363 33 I HA 0.225 4.394 4.170 -0.001 0.000 0.292 33 I C 1.065 177.265 176.117 0.139 0.000 1.075 33 I CA 0.413 61.771 61.300 0.097 0.000 1.333 33 I CB 0.957 39.074 38.000 0.196 0.000 1.415 33 I HN 0.422 nan 8.210 nan 0.000 0.502 34 T N 5.623 120.190 114.554 0.021 0.000 2.754 34 T HA 0.369 4.718 4.350 -0.001 0.000 0.286 34 T C -0.523 174.060 174.700 -0.196 0.000 0.997 34 T CA 0.298 62.420 62.100 0.037 0.000 0.982 34 T CB 0.393 69.250 68.868 -0.018 0.000 1.027 34 T HN 0.182 nan 8.240 nan 0.000 0.529 35 F N 1.365 121.086 119.950 -0.382 0.000 2.553 35 F HA 0.342 4.868 4.527 -0.001 0.000 0.335 35 F C 0.450 176.060 175.800 -0.317 0.000 1.148 35 F CA -0.900 56.753 58.000 -0.578 0.000 0.963 35 F CB 1.408 39.450 39.000 -1.597 0.000 1.217 35 F HN 0.459 nan 8.300 nan 0.000 0.441 36 E N 3.561 123.629 120.200 -0.219 0.000 2.283 36 E HA 0.258 4.608 4.350 -0.001 0.000 0.271 36 E C -0.183 176.399 176.600 -0.031 0.000 1.031 36 E CA -0.765 55.578 56.400 -0.096 0.000 0.868 36 E CB 0.896 30.538 29.700 -0.096 0.000 1.094 36 E HN 0.412 nan 8.360 nan 0.000 0.401 37 K N 1.623 122.025 120.400 0.004 0.000 3.177 37 K HA -0.232 4.087 4.320 -0.001 0.000 0.266 37 K C -0.319 176.340 176.600 0.099 0.000 0.937 37 K CA 1.078 57.387 56.287 0.037 0.000 0.702 37 K CB -1.558 30.936 32.500 -0.010 0.000 1.365 37 K HN 0.535 nan 8.250 nan 0.000 0.466 38 E N 0.465 120.752 120.200 0.145 0.000 2.446 38 E HA 0.516 4.865 4.350 -0.001 0.000 0.267 38 E C -0.142 176.685 176.600 0.378 0.000 0.955 38 E CA -0.656 55.891 56.400 0.245 0.000 0.842 38 E CB 1.731 31.592 29.700 0.269 0.000 1.504 38 E HN 0.280 nan 8.360 nan 0.000 0.438 39 D N -1.732 118.877 120.400 0.348 0.000 3.309 39 D HA 0.099 4.738 4.640 -0.001 0.000 0.335 39 D C 0.718 176.943 176.300 -0.125 0.000 1.393 39 D CA -0.306 53.767 54.000 0.121 0.000 0.963 39 D CB -0.243 40.556 40.800 -0.002 0.000 1.431 39 D HN 0.294 nan 8.370 nan 0.000 0.583 40 H N -0.193 118.743 119.070 -0.225 0.000 2.290 40 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 40 H C 1.694 176.875 175.328 -0.245 0.000 1.087 40 H CA 2.718 58.554 56.048 -0.353 0.000 1.291 40 H CB -1.226 28.455 29.762 -0.135 0.000 1.369 40 H HN 0.557 nan 8.280 nan 0.000 0.492 41 T N 0.682 115.242 114.554 0.009 0.000 2.771 41 T HA -0.258 4.091 4.350 -0.001 0.000 0.262 41 T C 2.203 176.893 174.700 -0.018 0.000 1.027 41 T CA 2.024 64.128 62.100 0.007 0.000 1.159 41 T CB -0.498 68.383 68.868 0.021 0.000 0.844 41 T HN 0.160 nan 8.240 nan 0.000 0.478 42 L N -0.173 121.031 121.223 -0.032 0.000 2.356 42 L HA 0.402 4.742 4.340 -0.001 0.000 0.193 42 L C 2.720 179.468 176.870 -0.203 0.000 1.087 42 L CA 1.203 56.036 54.840 -0.012 0.000 0.817 42 L CB -1.058 41.084 42.059 0.140 0.000 1.035 42 L HN 0.292 nan 8.230 nan 0.000 0.482 43 G N 0.314 108.743 108.800 -0.619 0.000 2.853 43 G HA2 -0.533 3.426 3.960 -0.001 0.000 0.234 43 G HA3 -0.533 3.426 3.960 -0.001 0.000 0.234 43 G C 1.375 175.844 174.900 -0.719 0.000 1.198 43 G CA 1.655 45.713 45.100 -1.736 0.000 0.767 43 G HN 0.473 nan 8.290 nan 0.000 0.657 44 N N -0.032 118.408 118.700 -0.434 0.000 2.192 44 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 44 N C 2.070 177.584 175.510 0.008 0.000 1.013 44 N CA 1.506 54.642 53.050 0.144 0.000 0.863 44 N CB -0.271 38.291 38.487 0.125 0.000 0.990 44 N HN 0.328 nan 8.380 nan 0.000 0.430 45 L N -0.095 121.105 121.223 -0.038 0.000 2.049 45 L HA 0.152 4.492 4.340 -0.001 0.000 0.203 45 L C 1.875 178.741 176.870 -0.007 0.000 1.074 45 L CA 1.131 55.963 54.840 -0.012 0.000 0.749 45 L CB -0.711 41.346 42.059 -0.004 0.000 0.907 45 L HN 0.112 nan 8.230 nan 0.000 0.439 46 I N -0.304 120.260 120.570 -0.010 0.000 2.248 46 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 46 I C 2.690 178.802 176.117 -0.009 0.000 1.107 46 I CA 1.303 62.605 61.300 0.002 0.000 1.373 46 I CB -0.491 37.506 38.000 -0.005 0.000 1.055 46 I HN 0.258 nan 8.210 nan 0.000 0.418 47 R N 0.623 121.122 120.500 -0.002 0.000 2.148 47 R HA -0.084 4.255 4.340 -0.001 0.000 0.227 47 R C 2.143 178.416 176.300 -0.044 0.000 1.103 47 R CA 1.246 57.337 56.100 -0.015 0.000 0.983 47 R CB -0.147 30.155 30.300 0.002 0.000 0.874 47 R HN 0.393 nan 8.270 nan 0.000 0.451 48 A N 0.713 123.514 122.820 -0.032 0.000 2.014 48 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 48 A C 1.794 179.361 177.584 -0.029 0.000 1.163 48 A CA 0.870 52.884 52.037 -0.039 0.000 0.652 48 A CB -0.080 18.905 19.000 -0.025 0.000 0.808 48 A HN 0.271 nan 8.150 nan 0.000 0.449 49 E N -0.195 119.995 120.200 -0.017 0.000 2.042 49 E HA -0.021 4.329 4.350 -0.001 0.000 0.189 49 E C 1.536 178.132 176.600 -0.008 0.000 0.974 49 E CA 0.370 56.768 56.400 -0.004 0.000 0.806 49 E CB -0.509 29.197 29.700 0.010 0.000 0.769 49 E HN 0.529 nan 8.360 nan 0.000 0.451 50 L N 0.920 122.134 121.223 -0.014 0.000 2.907 50 L HA -0.200 4.140 4.340 -0.001 0.000 0.247 50 L C 0.972 177.814 176.870 -0.047 0.000 1.208 50 L CA 0.506 55.327 54.840 -0.033 0.000 0.841 50 L CB -0.013 42.014 42.059 -0.053 0.000 1.016 50 L HN 0.039 nan 8.230 nan 0.000 0.466 51 L N -2.148 119.054 121.223 -0.035 0.000 3.520 51 L HA 0.169 4.509 4.340 -0.001 0.000 0.323 51 L C 1.226 178.087 176.870 -0.014 0.000 1.246 51 L CA 0.343 55.161 54.840 -0.038 0.000 1.085 51 L CB 0.047 42.071 42.059 -0.058 0.000 1.477 51 L HN 0.022 nan 8.230 nan 0.000 0.624 52 N N -0.179 118.519 118.700 -0.004 0.000 2.373 52 N HA -0.013 4.727 4.740 -0.001 0.000 0.181 52 N C 0.265 175.789 175.510 0.023 0.000 1.082 52 N CA 0.235 53.289 53.050 0.007 0.000 0.885 52 N CB 0.403 38.896 38.487 0.009 0.000 0.977 52 N HN 0.376 nan 8.380 nan 0.000 0.462 53 D N 0.920 121.338 120.400 0.029 0.000 2.343 53 D HA 0.010 4.650 4.640 -0.001 0.000 0.255 53 D C -0.196 176.144 176.300 0.067 0.000 1.187 53 D CA -0.232 53.807 54.000 0.065 0.000 0.875 53 D CB 0.761 41.615 40.800 0.091 0.000 1.136 53 D HN 0.031 nan 8.370 nan 0.000 0.469 54 R N 2.917 123.464 120.500 0.078 0.000 3.541 54 R HA 0.200 4.540 4.340 -0.001 0.000 0.277 54 R C 0.419 176.774 176.300 0.092 0.000 1.539 54 R CA -0.193 55.947 56.100 0.066 0.000 1.338 54 R CB 0.135 30.463 30.300 0.046 0.000 1.343 54 R HN 0.223 nan 8.270 nan 0.000 0.623 55 K N 0.576 121.057 120.400 0.135 0.000 2.676 55 K HA 0.164 4.483 4.320 -0.001 0.000 0.205 55 K C -0.599 176.035 176.600 0.058 0.000 1.084 55 K CA -0.133 56.262 56.287 0.179 0.000 1.057 55 K CB 1.512 34.203 32.500 0.318 0.000 0.791 55 K HN 0.022 nan 8.250 nan 0.000 0.484 56 V N 1.441 121.354 119.914 -0.003 0.000 2.350 56 V HA 0.206 4.326 4.120 -0.001 0.000 0.276 56 V C 1.737 177.838 176.094 0.012 0.000 1.028 56 V CA -0.555 61.714 62.300 -0.052 0.000 0.860 56 V CB 0.887 32.673 31.823 -0.062 0.000 0.990 56 V HN 0.151 nan 8.190 nan 0.000 0.453 57 L N 3.218 124.465 121.223 0.040 0.000 1.955 57 L HA 0.021 4.360 4.340 -0.001 0.000 0.213 57 L C 0.674 177.637 176.870 0.155 0.000 1.072 57 L CA 2.143 57.039 54.840 0.093 0.000 0.755 57 L CB -0.159 41.968 42.059 0.114 0.000 0.888 57 L HN 0.591 nan 8.230 nan 0.000 0.432 58 F N -0.648 119.283 119.950 -0.032 0.000 2.596 58 F HA 0.684 5.211 4.527 -0.001 0.000 0.311 58 F C -0.783 174.999 175.800 -0.029 0.000 1.116 58 F CA -0.842 57.140 58.000 -0.030 0.000 0.957 58 F CB 1.507 40.494 39.000 -0.022 0.000 1.250 58 F HN -0.081 nan 8.300 nan 0.000 0.444 59 A N 3.480 125.740 122.820 -0.934 0.000 2.605 59 A HA 1.006 5.325 4.320 -0.001 0.000 0.294 59 A C -1.843 175.258 177.584 -0.805 0.000 1.062 59 A CA -0.073 51.432 52.037 -0.887 0.000 0.682 59 A CB 1.233 19.996 19.000 -0.394 0.000 1.278 59 A HN 2.057 nan 8.150 nan 0.000 0.410 60 A N -0.151 122.325 122.820 -0.573 0.000 2.515 60 A HA 0.844 5.163 4.320 -0.001 0.000 0.292 60 A C -1.614 175.905 177.584 -0.108 0.000 1.065 60 A CA 0.047 51.874 52.037 -0.349 0.000 0.641 60 A CB 0.717 19.499 19.000 -0.363 0.000 1.306 60 A HN 2.502 nan 8.150 nan 0.000 0.441 61 Y N -0.162 120.030 120.300 -0.180 0.000 2.597 61 Y HA 0.826 5.376 4.550 -0.000 0.000 0.340 61 Y C -1.122 174.691 175.900 -0.146 0.000 1.097 61 Y CA -1.243 56.769 58.100 -0.148 0.000 1.037 61 Y CB 1.371 39.663 38.460 -0.280 0.000 1.305 61 Y HN 1.027 nan 8.280 nan 0.000 0.463 62 K N 1.814 122.500 120.400 0.477 0.000 2.562 62 K HA 0.630 4.950 4.320 -0.001 0.000 0.267 62 K C -1.868 174.921 176.600 0.315 0.000 0.938 62 K CA -0.940 55.544 56.287 0.328 0.000 0.840 62 K CB 2.542 35.128 32.500 0.144 0.000 1.390 62 K HN 1.063 nan 8.250 nan 0.000 0.428 63 V N -0.183 119.896 119.914 0.275 0.000 2.275 63 V HA 0.235 4.354 4.120 -0.001 0.000 0.272 63 V C 1.119 177.314 176.094 0.170 0.000 1.028 63 V CA -0.158 62.290 62.300 0.246 0.000 0.810 63 V CB 0.758 32.728 31.823 0.245 0.000 1.043 63 V HN 1.026 nan 8.190 nan 0.000 0.453 64 E N 3.143 123.458 120.200 0.192 0.000 2.110 64 E HA -0.271 4.079 4.350 -0.001 0.000 0.225 64 E C 0.490 177.148 176.600 0.098 0.000 1.063 64 E CA 2.586 59.078 56.400 0.154 0.000 0.906 64 E CB -0.027 29.788 29.700 0.192 0.000 0.795 64 E HN 0.970 nan 8.360 nan 0.000 0.479 65 H N -2.009 117.091 119.070 0.050 0.000 2.771 65 H HA 0.158 4.713 4.556 -0.000 0.000 0.361 65 H C -2.063 173.176 175.328 -0.149 0.000 1.108 65 H CA -1.874 54.108 56.048 -0.110 0.000 1.201 65 H CB 2.183 31.840 29.762 -0.175 0.000 1.681 65 H HN -0.124 nan 8.280 nan 0.000 0.534 66 P HA -0.132 nan 4.420 nan 0.000 0.221 66 P C 1.125 178.485 177.300 0.099 0.000 1.150 66 P CA 1.095 64.201 63.100 0.010 0.000 0.800 66 P CB 0.087 31.719 31.700 -0.113 0.000 0.787 67 F N -0.655 119.291 119.950 -0.007 0.000 2.202 67 F HA -0.100 4.428 4.527 0.001 0.000 0.301 67 F C 1.390 177.077 175.800 -0.188 0.000 1.082 67 F CA 0.144 57.916 58.000 -0.381 0.000 1.313 67 F CB -0.531 37.905 39.000 -0.940 0.000 1.024 67 F HN -0.184 nan 8.300 nan 0.000 0.495 68 F N -0.838 119.255 119.950 0.239 0.000 2.440 68 F HA 0.536 5.062 4.527 -0.001 0.000 0.328 68 F C 0.613 176.480 175.800 0.111 0.000 1.070 68 F CA -1.463 56.616 58.000 0.132 0.000 1.011 68 F CB 0.834 39.893 39.000 0.098 0.000 1.226 68 F HN -0.391 nan 8.300 nan 0.000 0.491 69 A N 2.526 125.523 122.820 0.294 0.000 3.105 69 A HA 0.429 4.748 4.320 -0.001 0.000 0.272 69 A C 0.208 177.895 177.584 0.173 0.000 1.466 69 A CA -0.249 51.891 52.037 0.173 0.000 1.101 69 A CB -0.783 18.283 19.000 0.110 0.000 1.065 69 A HN 0.889 nan 8.150 nan 0.000 0.643 70 R N -1.366 119.277 120.500 0.238 0.000 2.844 70 R HA 0.819 5.158 4.340 -0.001 0.000 0.264 70 R C -1.291 175.234 176.300 0.375 0.000 1.077 70 R CA -0.547 55.683 56.100 0.217 0.000 0.953 70 R CB 1.121 31.519 30.300 0.164 0.000 1.272 70 R HN 0.824 nan 8.270 nan 0.000 0.447 71 F N -0.882 119.161 119.950 0.156 0.000 2.742 71 F HA 0.400 4.927 4.527 -0.001 0.000 0.318 71 F C -2.437 173.464 175.800 0.167 0.000 1.092 71 F CA -1.346 56.728 58.000 0.122 0.000 0.976 71 F CB 0.847 39.853 39.000 0.011 0.000 1.244 71 F HN 0.633 nan 8.300 nan 0.000 0.470 72 K N 4.856 125.652 120.400 0.660 0.000 2.535 72 K HA 0.630 4.949 4.320 -0.001 0.000 0.253 72 K C -1.470 175.393 176.600 0.438 0.000 0.953 72 K CA -0.927 55.654 56.287 0.491 0.000 0.863 72 K CB 2.715 35.389 32.500 0.290 0.000 1.111 72 K HN 0.705 nan 8.250 nan 0.000 0.431 73 L N 2.755 124.249 121.223 0.451 0.000 2.312 73 L HA 0.393 4.732 4.340 -0.001 0.000 0.281 73 L C -0.528 176.468 176.870 0.209 0.000 1.070 73 L CA -0.028 54.993 54.840 0.302 0.000 0.805 73 L CB 0.729 42.966 42.059 0.297 0.000 1.174 73 L HN 0.557 nan 8.230 nan 0.000 0.434 74 R N 6.042 126.604 120.500 0.103 0.000 2.483 74 R HA 0.583 4.923 4.340 -0.001 0.000 0.303 74 R C -1.691 174.599 176.300 -0.017 0.000 0.987 74 R CA -0.513 55.639 56.100 0.087 0.000 0.881 74 R CB 0.894 31.287 30.300 0.156 0.000 1.177 74 R HN 0.718 nan 8.270 nan 0.000 0.451 75 I N 3.229 123.837 120.570 0.064 0.000 2.436 75 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 75 I C -0.622 175.557 176.117 0.103 0.000 1.010 75 I CA -0.892 60.438 61.300 0.049 0.000 1.098 75 I CB 2.004 39.998 38.000 -0.011 0.000 1.266 75 I HN 0.512 nan 8.210 nan 0.000 0.434 76 Q N 5.437 125.325 119.800 0.146 0.000 2.321 76 Q HA 0.638 4.977 4.340 -0.001 0.000 0.270 76 Q C -1.139 174.891 176.000 0.050 0.000 1.032 76 Q CA -0.513 55.369 55.803 0.130 0.000 0.784 76 Q CB 2.254 31.112 28.738 0.201 0.000 1.264 76 Q HN 0.817 nan 8.270 nan 0.000 0.448 77 T N 0.200 114.755 114.554 0.003 0.000 2.908 77 T HA 0.430 4.779 4.350 -0.001 0.000 0.290 77 T C 0.099 174.823 174.700 0.041 0.000 1.034 77 T CA -0.662 61.420 62.100 -0.031 0.000 1.010 77 T CB 1.649 70.409 68.868 -0.179 0.000 1.068 77 T HN 0.495 nan 8.240 nan 0.000 0.481 78 T N 2.232 116.825 114.554 0.065 0.000 2.939 78 T HA 0.025 4.374 4.350 -0.001 0.000 0.312 78 T C 0.517 175.275 174.700 0.098 0.000 1.064 78 T CA 0.329 62.486 62.100 0.095 0.000 1.136 78 T CB -0.035 68.929 68.868 0.160 0.000 1.035 78 T HN 0.765 nan 8.240 nan 0.000 0.538 79 E N 1.308 121.551 120.200 0.071 0.000 2.905 79 E HA 0.102 4.451 4.350 -0.001 0.000 0.240 79 E C 1.159 177.809 176.600 0.083 0.000 0.990 79 E CA 0.990 57.429 56.400 0.066 0.000 0.954 79 E CB -0.463 29.264 29.700 0.045 0.000 0.908 79 E HN 0.875 nan 8.360 nan 0.000 0.532 80 G N 4.038 112.891 108.800 0.088 0.000 2.992 80 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.229 80 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.229 80 G C -0.259 174.710 174.900 0.115 0.000 1.969 80 G CA -0.225 44.924 45.100 0.081 0.000 1.603 80 G HN 0.656 nan 8.290 nan 0.000 0.573 81 Y N 3.045 123.357 120.300 0.021 0.000 3.202 81 Y HA 0.106 4.656 4.550 -0.001 0.000 0.360 81 Y C 0.403 176.319 175.900 0.028 0.000 1.233 81 Y CA 1.285 59.400 58.100 0.024 0.000 1.577 81 Y CB 0.327 38.803 38.460 0.028 0.000 1.129 81 Y HN 0.559 nan 8.280 nan 0.000 0.617 82 D N 8.572 129.193 120.400 0.370 0.000 2.471 82 D HA 0.250 4.889 4.640 -0.001 0.000 0.245 82 D C -1.730 174.682 176.300 0.188 0.000 1.116 82 D CA -2.319 51.794 54.000 0.190 0.000 0.853 82 D CB 1.579 42.447 40.800 0.115 0.000 1.123 82 D HN 0.141 nan 8.370 nan 0.000 0.540 83 P HA -0.368 nan 4.420 nan 0.000 0.229 83 P C 0.974 178.288 177.300 0.024 0.000 1.147 83 P CA 1.751 64.818 63.100 -0.055 0.000 0.949 83 P CB 0.256 31.943 31.700 -0.022 0.000 0.786 84 K N -0.429 120.009 120.400 0.062 0.000 2.127 84 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 84 K C 1.870 178.532 176.600 0.104 0.000 1.050 84 K CA 2.471 58.801 56.287 0.071 0.000 0.929 84 K CB -0.655 31.884 32.500 0.064 0.000 0.715 84 K HN 0.284 nan 8.250 nan 0.000 0.457 85 D N -0.215 120.289 120.400 0.174 0.000 2.123 85 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 85 D C 1.859 178.338 176.300 0.299 0.000 0.976 85 D CA 1.139 55.285 54.000 0.244 0.000 0.831 85 D CB -0.042 40.935 40.800 0.296 0.000 0.974 85 D HN 0.268 nan 8.370 nan 0.000 0.469 86 A N 0.701 123.668 122.820 0.245 0.000 1.927 86 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 86 A C 2.022 179.615 177.584 0.016 0.000 1.185 86 A CA 1.273 53.264 52.037 -0.076 0.000 0.639 86 A CB -0.797 17.921 19.000 -0.470 0.000 0.820 86 A HN 0.279 nan 8.150 nan 0.000 0.451 87 L N -0.455 120.792 121.223 0.041 0.000 2.027 87 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 87 L C 2.194 179.116 176.870 0.087 0.000 1.074 87 L CA 2.213 57.093 54.840 0.068 0.000 0.745 87 L CB -0.737 41.373 42.059 0.085 0.000 0.898 87 L HN 0.363 nan 8.230 nan 0.000 0.433 88 K N -0.407 120.052 120.400 0.098 0.000 1.973 88 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 88 K C 1.970 178.621 176.600 0.085 0.000 1.047 88 K CA 1.580 57.919 56.287 0.088 0.000 0.937 88 K CB -0.461 32.089 32.500 0.084 0.000 0.721 88 K HN 0.434 nan 8.250 nan 0.000 0.440 89 N N 0.669 119.432 118.700 0.105 0.000 2.100 89 N HA -0.343 4.396 4.740 -0.001 0.000 0.199 89 N C 1.745 177.301 175.510 0.076 0.000 1.017 89 N CA 1.791 54.900 53.050 0.098 0.000 0.890 89 N CB -0.429 38.146 38.487 0.147 0.000 1.080 89 N HN 0.263 nan 8.380 nan 0.000 0.525 90 A N 1.348 124.217 122.820 0.082 0.000 2.467 90 A HA -0.382 3.938 4.320 -0.001 0.000 0.251 90 A C 2.693 180.310 177.584 0.056 0.000 2.121 90 A CA 2.822 54.896 52.037 0.063 0.000 1.025 90 A CB -1.686 17.353 19.000 0.066 0.000 0.632 90 A HN 0.660 nan 8.150 nan 0.000 0.490 91 C N -0.632 118.706 119.300 0.064 0.000 2.403 91 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 91 C C 2.690 177.711 174.990 0.051 0.000 1.248 91 C CA 1.142 60.197 59.018 0.062 0.000 1.762 91 C CB -1.861 25.923 27.740 0.073 0.000 2.014 91 C HN 0.710 nan 8.230 nan 0.000 0.486 92 N N 0.749 119.478 118.700 0.049 0.000 2.080 92 N HA -0.133 4.607 4.740 -0.001 0.000 0.189 92 N C 1.951 177.483 175.510 0.036 0.000 1.036 92 N CA 1.687 54.761 53.050 0.040 0.000 0.846 92 N CB -0.770 37.740 38.487 0.038 0.000 1.015 92 N HN 0.526 nan 8.380 nan 0.000 0.423 93 S N 0.594 116.318 115.700 0.039 0.000 2.461 93 S HA -0.118 4.352 4.470 -0.001 0.000 0.246 93 S C 1.763 176.381 174.600 0.030 0.000 1.007 93 S CA 0.684 58.905 58.200 0.034 0.000 0.976 93 S CB -0.104 63.117 63.200 0.036 0.000 0.763 93 S HN 0.103 nan 8.310 nan 0.000 0.508 94 I N 1.276 121.865 120.570 0.031 0.000 2.480 94 I HA 0.089 4.258 4.170 -0.001 0.000 0.251 94 I C 2.050 178.181 176.117 0.024 0.000 1.124 94 I CA 0.545 61.861 61.300 0.027 0.000 1.444 94 I CB -0.556 37.463 38.000 0.031 0.000 1.098 94 I HN 0.329 nan 8.210 nan 0.000 0.428 95 I N 0.627 121.213 120.570 0.026 0.000 2.208 95 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 95 I C 2.187 178.316 176.117 0.020 0.000 1.097 95 I CA 1.256 62.569 61.300 0.023 0.000 1.363 95 I CB -0.623 37.392 38.000 0.025 0.000 1.051 95 I HN 0.318 nan 8.210 nan 0.000 0.413 96 N N 1.364 120.078 118.700 0.023 0.000 2.043 96 N HA -0.188 4.552 4.740 -0.001 0.000 0.193 96 N C 1.773 177.296 175.510 0.022 0.000 1.037 96 N CA 1.387 54.450 53.050 0.022 0.000 0.851 96 N CB -0.321 38.180 38.487 0.023 0.000 1.027 96 N HN 0.434 nan 8.380 nan 0.000 0.422 97 K N 1.074 121.487 120.400 0.022 0.000 2.063 97 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 97 K C 2.285 178.898 176.600 0.021 0.000 1.048 97 K CA 0.755 57.055 56.287 0.022 0.000 0.928 97 K CB -0.320 32.193 32.500 0.021 0.000 0.713 97 K HN 0.196 nan 8.250 nan 0.000 0.442 98 L N 0.332 121.566 121.223 0.017 0.000 2.017 98 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 98 L C 2.526 179.402 176.870 0.010 0.000 1.073 98 L CA 1.395 56.241 54.840 0.010 0.000 0.745 98 L CB -1.063 40.999 42.059 0.005 0.000 0.894 98 L HN 0.332 nan 8.230 nan 0.000 0.432 99 G N -0.710 108.099 108.800 0.014 0.000 2.844 99 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.211 99 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.211 99 G C 1.403 176.320 174.900 0.027 0.000 1.368 99 G CA 1.545 46.656 45.100 0.018 0.000 0.815 99 G HN 0.530 nan 8.290 nan 0.000 0.649 100 A N 0.201 123.038 122.820 0.029 0.000 2.619 100 A HA -0.357 3.962 4.320 -0.001 0.000 0.274 100 A C 2.313 179.927 177.584 0.050 0.000 2.799 100 A CA 2.739 54.797 52.037 0.036 0.000 1.019 100 A CB -1.429 17.590 19.000 0.032 0.000 0.480 100 A HN 0.929 nan 8.150 nan 0.000 0.391 101 L N 0.236 121.489 121.223 0.050 0.000 2.064 101 L HA -0.302 4.038 4.340 -0.001 0.000 0.216 101 L C 2.733 179.664 176.870 0.101 0.000 1.077 101 L CA 3.052 57.934 54.840 0.071 0.000 0.766 101 L CB -0.510 41.576 42.059 0.045 0.000 0.890 101 L HN 0.880 nan 8.230 nan 0.000 0.435 102 K N -1.104 119.330 120.400 0.057 0.000 2.026 102 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 102 K C 1.820 178.477 176.600 0.095 0.000 1.048 102 K CA 2.033 58.344 56.287 0.039 0.000 0.929 102 K CB -0.221 32.282 32.500 0.004 0.000 0.713 102 K HN 0.226 nan 8.250 nan 0.000 0.439 103 T N 1.601 116.206 114.554 0.085 0.000 2.595 103 T HA -0.129 4.221 4.350 -0.001 0.000 0.264 103 T C 1.649 176.421 174.700 0.120 0.000 1.058 103 T CA 1.693 63.846 62.100 0.088 0.000 1.166 103 T CB -0.498 68.407 68.868 0.062 0.000 0.863 103 T HN 0.331 nan 8.240 nan 0.000 0.415 104 N N 0.686 119.454 118.700 0.113 0.000 2.192 104 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 104 N C 1.514 177.106 175.510 0.138 0.000 1.013 104 N CA 0.968 54.082 53.050 0.107 0.000 0.863 104 N CB -0.514 38.029 38.487 0.094 0.000 0.990 104 N HN 0.452 nan 8.380 nan 0.000 0.430 105 F N 1.840 121.817 119.950 0.045 0.000 2.206 105 F HA 0.009 4.535 4.527 -0.000 0.000 0.298 105 F C 1.996 177.863 175.800 0.112 0.000 1.090 105 F CA 0.954 58.992 58.000 0.063 0.000 1.323 105 F CB -0.017 38.999 39.000 0.028 0.000 1.028 105 F HN -0.022 nan 8.300 nan 0.000 0.492 106 E N -0.481 119.915 120.200 0.325 0.000 2.401 106 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 106 E C 1.628 178.341 176.600 0.188 0.000 1.023 106 E CA 1.278 57.847 56.400 0.282 0.000 0.859 106 E CB -0.062 29.755 29.700 0.195 0.000 0.780 106 E HN 0.395 nan 8.360 nan 0.000 0.523 107 T N -0.296 114.319 114.554 0.101 0.000 3.038 107 T HA 0.010 4.359 4.350 -0.001 0.000 0.244 107 T C 1.455 176.164 174.700 0.015 0.000 1.016 107 T CA 0.106 62.244 62.100 0.062 0.000 1.098 107 T CB 0.307 69.201 68.868 0.045 0.000 0.954 107 T HN 0.004 nan 8.240 nan 0.000 0.469 108 E N 0.329 120.503 120.200 -0.042 0.000 2.481 108 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 108 E C 1.531 178.062 176.600 -0.114 0.000 1.047 108 E CA 0.021 56.368 56.400 -0.087 0.000 0.867 108 E CB 0.064 29.702 29.700 -0.103 0.000 0.858 108 E HN 0.641 nan 8.360 nan 0.000 0.513 109 W N 1.265 122.397 121.300 -0.280 0.000 2.436 109 W HA -0.118 4.542 4.660 -0.000 0.000 0.284 109 W C 1.270 177.718 176.519 -0.117 0.000 1.225 109 W CA 0.539 57.726 57.345 -0.263 0.000 1.271 109 W CB 0.002 29.364 29.460 -0.164 0.000 1.114 109 W HN 0.017 nan 8.180 nan 0.000 0.559 110 N N 1.386 120.060 118.700 -0.043 0.000 2.135 110 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 110 N C 1.803 177.192 175.510 -0.202 0.000 1.027 110 N CA 1.823 54.796 53.050 -0.128 0.000 0.849 110 N CB -0.728 37.775 38.487 0.026 0.000 1.002 110 N HN 0.268 nan 8.380 nan 0.000 0.425 111 L N 0.369 121.502 121.223 -0.151 0.000 2.675 111 L HA 0.131 4.470 4.340 -0.001 0.000 0.239 111 L C 0.224 176.982 176.870 -0.187 0.000 1.151 111 L CA 0.397 55.152 54.840 -0.143 0.000 0.905 111 L CB -0.329 41.674 42.059 -0.094 0.000 1.057 111 L HN -0.062 nan 8.230 nan 0.000 0.435 112 Q N 1.224 120.848 119.800 -0.294 0.000 2.293 112 Q HA 0.342 4.681 4.340 -0.001 0.000 0.261 112 Q C -0.046 175.779 176.000 -0.292 0.000 0.960 112 Q CA -0.188 55.453 55.803 -0.271 0.000 0.882 112 Q CB 2.287 30.858 28.738 -0.279 0.000 1.275 112 Q HN 0.155 nan 8.270 nan 0.000 0.445 113 T N 1.370 115.811 114.554 -0.189 0.000 2.802 113 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 113 T C 0.516 175.118 174.700 -0.163 0.000 1.053 113 T CA -0.371 61.636 62.100 -0.155 0.000 1.058 113 T CB 0.420 69.231 68.868 -0.095 0.000 0.988 113 T HN 0.592 nan 8.240 nan 0.000 0.539 114 L N 0.000 121.148 121.223 -0.125 0.000 2.949 114 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 114 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 114 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502