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 1nik_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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 N N 1.675 120.343 118.700 -0.052 0.000 2.187 2 N HA 0.422 5.160 4.740 -0.003 0.000 0.212 2 N C -0.042 175.409 175.510 -0.098 0.000 1.152 2 N CA 0.421 53.431 53.050 -0.067 0.000 0.872 2 N CB 1.542 39.991 38.487 -0.064 0.000 1.025 2 N HN 0.511 nan 8.380 nan 0.000 0.514 3 A N 2.544 125.308 122.820 -0.093 0.000 2.401 3 A HA 0.382 4.700 4.320 -0.003 0.000 0.259 3 A C -1.806 175.705 177.584 -0.123 0.000 1.103 3 A CA -0.737 51.233 52.037 -0.113 0.000 0.789 3 A CB -0.017 18.932 19.000 -0.085 0.000 1.035 3 A HN 0.056 nan 8.150 nan 0.000 0.491 4 P HA 0.274 nan 4.420 nan 0.000 0.286 4 P C -0.951 176.204 177.300 -0.243 0.000 1.261 4 P CA -0.603 62.391 63.100 -0.177 0.000 0.821 4 P CB 0.831 32.444 31.700 -0.145 0.000 1.013 5 D N 2.236 122.401 120.400 -0.391 0.000 2.488 5 D HA -0.021 4.618 4.640 -0.003 0.000 0.238 5 D C 1.623 177.568 176.300 -0.593 0.000 1.138 5 D CA -0.034 53.611 54.000 -0.591 0.000 0.873 5 D CB 1.027 41.100 40.800 -1.211 0.000 1.183 5 D HN 0.234 nan 8.370 nan 0.000 0.458 6 R N 2.085 122.385 120.500 -0.333 0.000 2.091 6 R HA -0.171 4.167 4.340 -0.003 0.000 0.238 6 R C 2.218 178.377 176.300 -0.236 0.000 1.136 6 R CA 1.120 57.132 56.100 -0.147 0.000 0.959 6 R CB -0.788 29.544 30.300 0.054 0.000 0.856 6 R HN 0.612 nan 8.270 nan 0.000 0.437 7 F N 1.157 120.959 119.950 -0.247 0.000 2.373 7 F HA -0.072 4.451 4.527 -0.007 0.000 0.300 7 F C 1.323 176.633 175.800 -0.816 0.000 1.080 7 F CA 0.725 58.258 58.000 -0.779 0.000 1.417 7 F CB -0.835 37.918 39.000 -0.412 0.000 1.070 7 F HN -0.014 nan 8.300 nan 0.000 0.546 8 E N 0.892 120.769 120.200 -0.539 0.000 2.515 8 E HA -0.061 4.287 4.350 -0.003 0.000 0.201 8 E C 1.974 178.443 176.600 -0.219 0.000 1.071 8 E CA 0.360 56.581 56.400 -0.299 0.000 0.880 8 E CB -0.256 29.260 29.700 -0.306 0.000 0.828 8 E HN 0.574 nan 8.360 nan 0.000 0.540 9 L N -0.353 120.706 121.223 -0.273 0.000 2.270 9 L HA -0.036 4.302 4.340 -0.003 0.000 0.210 9 L C 1.505 178.426 176.870 0.085 0.000 1.104 9 L CA 0.764 55.588 54.840 -0.027 0.000 0.804 9 L CB 0.047 42.193 42.059 0.145 0.000 0.937 9 L HN 0.259 nan 8.230 nan 0.000 0.450 10 F N -3.878 116.129 119.950 0.096 0.000 2.915 10 F HA 0.403 4.929 4.527 -0.002 0.000 0.347 10 F C -0.141 175.705 175.800 0.076 0.000 1.104 10 F CA -0.782 57.265 58.000 0.080 0.000 1.126 10 F CB 0.051 39.095 39.000 0.074 0.000 1.145 10 F HN -0.296 nan 8.300 nan 0.000 0.541 11 L N 3.329 124.474 121.223 -0.131 0.000 2.294 11 L HA 0.487 4.825 4.340 -0.003 0.000 0.283 11 L C -0.455 176.412 176.870 -0.005 0.000 1.015 11 L CA -1.145 53.686 54.840 -0.015 0.000 0.831 11 L CB 1.163 43.186 42.059 -0.060 0.000 1.217 11 L HN 0.058 nan 8.230 nan 0.000 0.420 12 L N 3.014 124.242 121.223 0.008 0.000 2.490 12 L HA 0.384 4.722 4.340 -0.003 0.000 0.274 12 L C 1.297 178.161 176.870 -0.011 0.000 1.201 12 L CA 0.575 55.409 54.840 -0.010 0.000 0.869 12 L CB -0.101 41.949 42.059 -0.015 0.000 1.123 12 L HN 0.696 nan 8.230 nan 0.000 0.484 13 G N 2.008 110.798 108.800 -0.018 0.000 2.624 13 G HA2 0.257 4.215 3.960 -0.003 0.000 0.217 13 G HA3 0.257 4.215 3.960 -0.003 0.000 0.217 13 G C -0.390 174.497 174.900 -0.022 0.000 1.506 13 G CA -0.547 44.546 45.100 -0.012 0.000 1.072 13 G HN 0.619 nan 8.290 nan 0.000 0.568 14 E N -0.416 119.770 120.200 -0.024 0.000 2.283 14 E HA 0.424 4.772 4.350 -0.003 0.000 0.278 14 E C 0.683 177.263 176.600 -0.033 0.000 1.027 14 E CA 0.374 56.758 56.400 -0.026 0.000 0.843 14 E CB 1.168 30.854 29.700 -0.023 0.000 1.062 14 E HN 0.845 nan 8.360 nan 0.000 0.401 15 G N 3.005 111.786 108.800 -0.032 0.000 2.179 15 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.257 15 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.257 15 G C -0.193 174.683 174.900 -0.041 0.000 1.010 15 G CA 0.228 45.308 45.100 -0.034 0.000 0.736 15 G HN 0.551 nan 8.290 nan 0.000 0.513 16 E N 0.332 120.507 120.200 -0.042 0.000 2.185 16 E HA 0.518 4.866 4.350 -0.003 0.000 0.261 16 E C -0.503 176.067 176.600 -0.049 0.000 0.879 16 E CA -0.423 55.949 56.400 -0.048 0.000 0.756 16 E CB 1.514 31.184 29.700 -0.050 0.000 1.152 16 E HN 0.194 nan 8.360 nan 0.000 0.416 17 S N 2.337 118.002 115.700 -0.058 0.000 2.549 17 S HA 0.204 4.672 4.470 -0.003 0.000 0.297 17 S C 1.006 175.550 174.600 -0.093 0.000 1.115 17 S CA -0.945 57.214 58.200 -0.068 0.000 1.059 17 S CB 1.623 64.782 63.200 -0.068 0.000 1.046 17 S HN 0.392 nan 8.310 nan 0.000 0.506 18 K N 0.524 120.861 120.400 -0.105 0.000 2.160 18 K HA 0.029 4.347 4.320 -0.003 0.000 0.206 18 K C 0.178 176.623 176.600 -0.259 0.000 1.047 18 K CA 1.302 57.499 56.287 -0.150 0.000 0.930 18 K CB -0.385 32.029 32.500 -0.143 0.000 0.720 18 K HN 0.522 nan 8.250 nan 0.000 0.450 19 L N -0.611 120.465 121.223 -0.245 0.000 2.424 19 L HA 0.410 4.748 4.340 -0.003 0.000 0.258 19 L C -0.755 176.012 176.870 -0.172 0.000 0.995 19 L CA -0.878 53.777 54.840 -0.310 0.000 0.821 19 L CB 2.489 44.303 42.059 -0.408 0.000 1.383 19 L HN -0.307 nan 8.230 nan 0.000 0.410 20 K N 1.758 122.078 120.400 -0.134 0.000 2.482 20 K HA 0.655 4.973 4.320 -0.003 0.000 0.251 20 K C -1.638 174.937 176.600 -0.042 0.000 0.936 20 K CA -0.379 55.868 56.287 -0.067 0.000 0.791 20 K CB 2.216 34.693 32.500 -0.039 0.000 1.213 20 K HN 0.456 nan 8.250 nan 0.000 0.428 21 I N 4.065 124.619 120.570 -0.027 0.000 2.420 21 I HA 0.249 4.418 4.170 -0.003 0.000 0.282 21 I C -1.023 175.099 176.117 0.008 0.000 1.019 21 I CA -0.646 60.652 61.300 -0.003 0.000 1.130 21 I CB 1.385 39.378 38.000 -0.011 0.000 1.262 21 I HN 0.482 nan 8.210 nan 0.000 0.454 22 D N 8.389 128.803 120.400 0.023 0.000 2.248 22 D HA 0.373 5.011 4.640 -0.003 0.000 0.246 22 D C -2.530 173.787 176.300 0.028 0.000 1.027 22 D CA -1.378 52.635 54.000 0.022 0.000 0.853 22 D CB 2.043 42.858 40.800 0.025 0.000 1.243 22 D HN 0.208 nan 8.370 nan 0.000 0.462 23 P HA 0.056 nan 4.420 nan 0.000 0.282 23 P C -0.082 177.230 177.300 0.020 0.000 1.274 23 P CA -0.304 62.809 63.100 0.021 0.000 0.770 23 P CB 1.256 32.965 31.700 0.015 0.000 0.867 24 D N 2.653 123.067 120.400 0.023 0.000 2.390 24 D HA -0.028 4.610 4.640 -0.003 0.000 0.236 24 D C 0.777 177.079 176.300 0.003 0.000 1.189 24 D CA 0.637 54.645 54.000 0.014 0.000 0.887 24 D CB 0.966 41.770 40.800 0.007 0.000 1.198 24 D HN 0.348 nan 8.370 nan 0.000 0.444 25 T N 0.092 114.643 114.554 -0.004 0.000 2.990 25 T HA 0.079 4.427 4.350 -0.003 0.000 0.249 25 T C 1.563 176.253 174.700 -0.016 0.000 1.039 25 T CA -0.240 61.856 62.100 -0.006 0.000 1.036 25 T CB 0.444 69.310 68.868 -0.003 0.000 0.994 25 T HN 0.243 nan 8.240 nan 0.000 0.489 26 K N 2.201 122.585 120.400 -0.027 0.000 2.031 26 K HA 0.350 4.668 4.320 -0.003 0.000 0.205 26 K C 1.337 177.910 176.600 -0.045 0.000 1.049 26 K CA 0.937 57.200 56.287 -0.040 0.000 0.939 26 K CB -0.387 32.078 32.500 -0.059 0.000 0.717 26 K HN 0.515 nan 8.250 nan 0.000 0.438 27 A N 2.240 125.028 122.820 -0.053 0.000 2.282 27 A HA 0.560 4.878 4.320 -0.003 0.000 0.324 27 A C -2.457 175.113 177.584 -0.023 0.000 1.119 27 A CA -1.377 50.631 52.037 -0.048 0.000 0.880 27 A CB 0.799 19.751 19.000 -0.080 0.000 1.294 27 A HN -0.012 nan 8.150 nan 0.000 0.493 28 P HA 0.297 nan 4.420 nan 0.000 0.292 28 P C -0.685 176.621 177.300 0.010 0.000 1.300 28 P CA -0.498 62.603 63.100 0.001 0.000 0.900 28 P CB 1.163 32.866 31.700 0.005 0.000 1.139 29 N N -0.985 117.725 118.700 0.016 0.000 2.727 29 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 29 N C -0.594 174.929 175.510 0.021 0.000 1.048 29 N CA 1.084 54.147 53.050 0.022 0.000 0.714 29 N CB -1.086 37.419 38.487 0.030 0.000 0.959 29 N HN 0.685 nan 8.380 nan 0.000 0.544 30 A N -0.366 122.466 122.820 0.019 0.000 2.350 30 A HA 0.811 5.129 4.320 -0.003 0.000 0.324 30 A C -0.240 177.365 177.584 0.035 0.000 1.118 30 A CA -0.404 51.650 52.037 0.028 0.000 0.783 30 A CB 2.430 21.432 19.000 0.003 0.000 1.236 30 A HN 0.049 nan 8.150 nan 0.000 0.457 31 V N 1.934 121.883 119.914 0.058 0.000 2.851 31 V HA 0.395 4.513 4.120 -0.003 0.000 0.307 31 V C -1.042 175.111 176.094 0.099 0.000 1.129 31 V CA -0.427 61.910 62.300 0.063 0.000 0.932 31 V CB 2.317 34.170 31.823 0.051 0.000 1.024 31 V HN 0.737 nan 8.190 nan 0.000 0.426 32 V N 6.558 126.529 119.914 0.095 0.000 2.313 32 V HA 0.490 4.608 4.120 -0.003 0.000 0.278 32 V C -0.146 176.029 176.094 0.135 0.000 1.017 32 V CA -0.285 62.093 62.300 0.129 0.000 0.823 32 V CB 1.263 33.151 31.823 0.109 0.000 1.010 32 V HN 0.641 nan 8.190 nan 0.000 0.443 33 I N 4.096 124.784 120.570 0.196 0.000 2.304 33 I HA 0.308 4.476 4.170 -0.003 0.000 0.291 33 I C 0.567 176.869 176.117 0.308 0.000 1.018 33 I CA 0.040 61.462 61.300 0.203 0.000 1.260 33 I CB 1.272 39.429 38.000 0.261 0.000 1.390 33 I HN 0.420 nan 8.210 nan 0.000 0.475 34 T N 6.351 121.005 114.554 0.167 0.000 2.806 34 T HA 0.452 4.800 4.350 -0.003 0.000 0.290 34 T C -0.371 174.384 174.700 0.091 0.000 0.966 34 T CA -0.085 62.113 62.100 0.164 0.000 1.060 34 T CB 0.348 69.260 68.868 0.074 0.000 0.927 34 T HN 0.086 nan 8.240 nan 0.000 0.485 35 F N 2.172 121.889 119.950 -0.389 0.000 2.422 35 F HA 0.455 4.980 4.527 -0.003 0.000 0.333 35 F C 0.845 176.414 175.800 -0.383 0.000 1.095 35 F CA -1.185 56.491 58.000 -0.540 0.000 1.038 35 F CB 1.214 39.476 39.000 -1.229 0.000 1.156 35 F HN 0.342 nan 8.300 nan 0.000 0.483 36 E N 2.307 122.447 120.200 -0.100 0.000 2.195 36 E HA 0.248 4.596 4.350 -0.003 0.000 0.271 36 E C -0.504 176.084 176.600 -0.020 0.000 0.923 36 E CA -0.764 55.601 56.400 -0.058 0.000 0.790 36 E CB 1.572 31.235 29.700 -0.061 0.000 1.155 36 E HN 0.362 nan 8.360 nan 0.000 0.402 37 K N 1.687 122.094 120.400 0.012 0.000 3.451 37 K HA -0.191 4.127 4.320 -0.003 0.000 0.273 37 K C -0.416 176.241 176.600 0.095 0.000 0.944 37 K CA 0.864 57.187 56.287 0.059 0.000 0.734 37 K CB -1.237 31.297 32.500 0.056 0.000 1.437 37 K HN 0.490 nan 8.250 nan 0.000 0.454 38 E N 0.576 120.829 120.200 0.089 0.000 2.352 38 E HA 0.292 4.640 4.350 -0.003 0.000 0.280 38 E C -0.072 176.664 176.600 0.226 0.000 0.930 38 E CA -0.612 55.874 56.400 0.143 0.000 0.765 38 E CB 2.027 31.794 29.700 0.110 0.000 1.219 38 E HN 0.292 nan 8.360 nan 0.000 0.434 39 D N -0.387 120.147 120.400 0.223 0.000 2.726 39 D HA 0.212 4.850 4.640 -0.003 0.000 0.241 39 D C 1.106 177.398 176.300 -0.014 0.000 1.150 39 D CA -0.270 53.801 54.000 0.118 0.000 1.089 39 D CB -0.042 40.793 40.800 0.059 0.000 1.260 39 D HN 0.295 nan 8.370 nan 0.000 0.637 40 H N -0.343 118.738 119.070 0.018 0.000 2.319 40 H HA -0.110 4.444 4.556 -0.003 0.000 0.297 40 H C 1.725 176.935 175.328 -0.196 0.000 1.097 40 H CA 2.301 58.274 56.048 -0.125 0.000 1.285 40 H CB -0.722 29.044 29.762 0.007 0.000 1.368 40 H HN 0.444 nan 8.280 nan 0.000 0.495 41 T N 1.581 116.160 114.554 0.042 0.000 2.564 41 T HA -0.217 4.131 4.350 -0.003 0.000 0.264 41 T C 2.327 176.985 174.700 -0.070 0.000 1.100 41 T CA 1.852 63.950 62.100 -0.003 0.000 1.171 41 T CB -0.578 68.306 68.868 0.028 0.000 0.863 41 T HN 0.036 nan 8.240 nan 0.000 0.430 42 L N 0.598 121.794 121.223 -0.044 0.000 1.982 42 L HA 0.159 4.497 4.340 -0.003 0.000 0.206 42 L C 2.926 179.594 176.870 -0.336 0.000 1.078 42 L CA 2.051 56.861 54.840 -0.051 0.000 0.749 42 L CB -1.472 40.681 42.059 0.157 0.000 0.894 42 L HN 0.407 nan 8.230 nan 0.000 0.436 43 G N -0.452 107.883 108.800 -0.775 0.000 2.783 43 G HA2 -0.502 3.456 3.960 -0.003 0.000 0.225 43 G HA3 -0.502 3.456 3.960 -0.003 0.000 0.225 43 G C 1.486 175.501 174.900 -1.476 0.000 1.191 43 G CA 1.686 45.609 45.100 -1.961 0.000 0.774 43 G HN 0.484 nan 8.290 nan 0.000 0.632 44 N N -0.069 117.949 118.700 -1.136 0.000 2.244 44 N HA -0.032 4.706 4.740 -0.003 0.000 0.183 44 N C 2.069 177.440 175.510 -0.233 0.000 1.016 44 N CA 1.210 53.998 53.050 -0.438 0.000 0.866 44 N CB -0.270 38.178 38.487 -0.065 0.000 0.980 44 N HN 0.281 nan 8.380 nan 0.000 0.430 45 L N 0.479 121.569 121.223 -0.223 0.000 2.027 45 L HA 0.108 4.446 4.340 -0.003 0.000 0.206 45 L C 1.884 178.690 176.870 -0.107 0.000 1.074 45 L CA 1.458 56.227 54.840 -0.120 0.000 0.745 45 L CB -0.518 41.491 42.059 -0.083 0.000 0.898 45 L HN 0.263 nan 8.230 nan 0.000 0.433 46 I N -1.011 119.472 120.570 -0.145 0.000 2.439 46 I HA -0.186 3.982 4.170 -0.003 0.000 0.251 46 I C 2.578 178.640 176.117 -0.091 0.000 1.139 46 I CA 0.508 61.758 61.300 -0.083 0.000 1.438 46 I CB -0.430 37.541 38.000 -0.047 0.000 1.085 46 I HN 0.289 nan 8.210 nan 0.000 0.427 47 R N 1.735 122.143 120.500 -0.155 0.000 2.073 47 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 47 R C 2.238 178.501 176.300 -0.063 0.000 1.134 47 R CA 1.907 57.953 56.100 -0.088 0.000 0.952 47 R CB -0.493 29.805 30.300 -0.004 0.000 0.850 47 R HN 0.335 nan 8.270 nan 0.000 0.433 48 A N 1.121 123.906 122.820 -0.058 0.000 1.902 48 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 48 A C 2.083 179.648 177.584 -0.032 0.000 1.181 48 A CA 1.335 53.347 52.037 -0.041 0.000 0.623 48 A CB -0.351 18.627 19.000 -0.036 0.000 0.818 48 A HN 0.286 nan 8.150 nan 0.000 0.443 49 E N -0.248 119.936 120.200 -0.027 0.000 2.046 49 E HA -0.088 4.260 4.350 -0.003 0.000 0.190 49 E C 1.944 178.542 176.600 -0.004 0.000 0.982 49 E CA 0.695 57.090 56.400 -0.009 0.000 0.800 49 E CB -0.437 29.264 29.700 0.001 0.000 0.756 49 E HN 0.590 nan 8.360 nan 0.000 0.449 50 L N 0.375 121.590 121.223 -0.012 0.000 2.450 50 L HA -0.184 4.154 4.340 -0.003 0.000 0.225 50 L C 1.703 178.559 176.870 -0.023 0.000 1.145 50 L CA 0.442 55.274 54.840 -0.014 0.000 0.801 50 L CB 0.037 42.081 42.059 -0.025 0.000 0.924 50 L HN 0.054 nan 8.230 nan 0.000 0.447 51 L N -0.855 120.351 121.223 -0.029 0.000 2.700 51 L HA 0.120 4.458 4.340 -0.003 0.000 0.234 51 L C 1.372 178.237 176.870 -0.008 0.000 1.156 51 L CA 0.564 55.386 54.840 -0.031 0.000 0.946 51 L CB -0.359 41.669 42.059 -0.052 0.000 1.216 51 L HN 0.179 nan 8.230 nan 0.000 0.493 52 N N -1.299 117.405 118.700 0.007 0.000 2.368 52 N HA -0.005 4.734 4.740 -0.003 0.000 0.178 52 N C 0.334 175.866 175.510 0.036 0.000 1.076 52 N CA 0.148 53.208 53.050 0.017 0.000 0.889 52 N CB 0.371 38.868 38.487 0.017 0.000 1.040 52 N HN 0.258 nan 8.380 nan 0.000 0.463 53 D N 1.462 121.892 120.400 0.050 0.000 2.358 53 D HA 0.047 4.685 4.640 -0.003 0.000 0.258 53 D C 0.650 177.003 176.300 0.089 0.000 1.223 53 D CA -0.030 54.025 54.000 0.092 0.000 0.886 53 D CB 0.825 41.701 40.800 0.126 0.000 1.120 53 D HN 0.023 nan 8.370 nan 0.000 0.482 54 R N 2.735 123.288 120.500 0.089 0.000 2.339 54 R HA 0.006 4.344 4.340 -0.003 0.000 0.199 54 R C 1.187 177.550 176.300 0.105 0.000 1.018 54 R CA 0.392 56.538 56.100 0.077 0.000 1.036 54 R CB 0.451 30.784 30.300 0.055 0.000 0.899 54 R HN 0.238 nan 8.270 nan 0.000 0.473 55 K N 0.547 121.052 120.400 0.175 0.000 2.397 55 K HA 0.151 4.469 4.320 -0.003 0.000 0.202 55 K C -0.503 176.201 176.600 0.174 0.000 1.022 55 K CA 0.131 56.564 56.287 0.243 0.000 1.141 55 K CB 1.125 33.912 32.500 0.479 0.000 0.857 55 K HN -0.074 nan 8.250 nan 0.000 0.514 56 V N 2.589 122.560 119.914 0.095 0.000 2.350 56 V HA 0.172 4.290 4.120 -0.003 0.000 0.276 56 V C 1.246 177.372 176.094 0.054 0.000 1.028 56 V CA -0.181 62.137 62.300 0.030 0.000 0.860 56 V CB 1.358 33.180 31.823 -0.002 0.000 0.990 56 V HN 0.145 nan 8.190 nan 0.000 0.453 57 L N 4.665 125.935 121.223 0.078 0.000 2.477 57 L HA 0.376 4.714 4.340 -0.003 0.000 0.220 57 L C 0.203 177.193 176.870 0.200 0.000 1.106 57 L CA 0.871 55.780 54.840 0.114 0.000 0.851 57 L CB 0.054 42.178 42.059 0.109 0.000 0.994 57 L HN 0.548 nan 8.230 nan 0.000 0.462 58 F N -0.000 119.950 119.950 0.001 0.000 2.703 58 F HA 0.666 5.191 4.527 -0.004 0.000 0.308 58 F C -1.650 174.153 175.800 0.006 0.000 1.126 58 F CA -0.837 57.166 58.000 0.004 0.000 0.959 58 F CB 1.602 40.605 39.000 0.005 0.000 1.297 58 F HN -0.302 nan 8.300 nan 0.000 0.441 59 A N 3.399 125.562 122.820 -1.095 0.000 2.458 59 A HA 0.774 5.092 4.320 -0.003 0.000 0.304 59 A C -1.864 175.321 177.584 -0.665 0.000 1.026 59 A CA 0.167 51.843 52.037 -0.602 0.000 1.021 59 A CB 0.046 18.901 19.000 -0.242 0.000 1.479 59 A HN 1.896 nan 8.150 nan 0.000 0.385 60 A N 1.476 124.011 122.820 -0.475 0.000 2.524 60 A HA 1.094 5.412 4.320 -0.003 0.000 0.286 60 A C -1.004 176.597 177.584 0.028 0.000 1.203 60 A CA -0.243 51.659 52.037 -0.225 0.000 0.736 60 A CB 1.325 20.222 19.000 -0.172 0.000 1.322 60 A HN 2.223 nan 8.150 nan 0.000 0.424 61 Y N -0.986 119.256 120.300 -0.097 0.000 2.641 61 Y HA 0.707 5.255 4.550 -0.003 0.000 0.333 61 Y C -1.302 174.559 175.900 -0.064 0.000 1.174 61 Y CA -1.019 57.023 58.100 -0.096 0.000 1.057 61 Y CB 1.172 39.453 38.460 -0.299 0.000 1.322 61 Y HN 0.922 nan 8.280 nan 0.000 0.457 62 K N 1.775 122.218 120.400 0.072 0.000 2.557 62 K HA 0.620 4.938 4.320 -0.003 0.000 0.261 62 K C -1.845 174.869 176.600 0.189 0.000 0.932 62 K CA -0.901 55.375 56.287 -0.017 0.000 0.829 62 K CB 2.627 35.114 32.500 -0.021 0.000 1.358 62 K HN 1.142 nan 8.250 nan 0.000 0.430 63 V N 0.486 120.481 119.914 0.134 0.000 2.320 63 V HA 0.239 4.357 4.120 -0.003 0.000 0.265 63 V C 0.802 176.951 176.094 0.091 0.000 1.048 63 V CA -0.115 62.264 62.300 0.132 0.000 0.865 63 V CB 0.680 32.494 31.823 -0.014 0.000 1.043 63 V HN 0.961 nan 8.190 nan 0.000 0.474 64 E N 2.766 123.042 120.200 0.127 0.000 2.209 64 E HA -0.134 4.214 4.350 -0.003 0.000 0.196 64 E C 0.101 176.751 176.600 0.083 0.000 0.993 64 E CA 1.623 58.084 56.400 0.101 0.000 0.819 64 E CB 0.054 29.836 29.700 0.136 0.000 0.745 64 E HN 0.956 nan 8.360 nan 0.000 0.477 65 H N -1.526 117.541 119.070 -0.005 0.000 3.083 65 H HA 0.080 4.634 4.556 -0.003 0.000 0.339 65 H C -2.035 173.221 175.328 -0.120 0.000 1.020 65 H CA -1.557 54.409 56.048 -0.136 0.000 1.360 65 H CB 1.763 31.366 29.762 -0.264 0.000 1.811 65 H HN -0.226 nan 8.280 nan 0.000 0.493 66 P HA -0.223 nan 4.420 nan 0.000 0.216 66 P C 1.431 178.817 177.300 0.143 0.000 1.150 66 P CA 1.354 64.382 63.100 -0.119 0.000 0.843 66 P CB 0.116 31.693 31.700 -0.206 0.000 0.787 67 F N -0.672 119.350 119.950 0.120 0.000 2.085 67 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 67 F C 1.515 177.370 175.800 0.092 0.000 1.096 67 F CA 0.396 58.378 58.000 -0.031 0.000 1.227 67 F CB -0.539 38.177 39.000 -0.474 0.000 0.983 67 F HN -0.164 nan 8.300 nan 0.000 0.482 68 F N -0.650 119.512 119.950 0.353 0.000 2.397 68 F HA 0.513 5.039 4.527 -0.002 0.000 0.331 68 F C 0.333 176.215 175.800 0.136 0.000 1.090 68 F CA -1.414 56.693 58.000 0.179 0.000 1.065 68 F CB 1.034 40.122 39.000 0.146 0.000 1.184 68 F HN -0.342 nan 8.300 nan 0.000 0.499 69 A N 4.233 127.224 122.820 0.285 0.000 2.880 69 A HA 0.590 4.908 4.320 -0.003 0.000 0.328 69 A C -0.253 177.419 177.584 0.147 0.000 1.440 69 A CA -0.480 51.668 52.037 0.185 0.000 1.068 69 A CB -0.313 18.776 19.000 0.149 0.000 1.163 69 A HN 0.908 nan 8.150 nan 0.000 0.510 70 R N 0.103 120.701 120.500 0.164 0.000 2.716 70 R HA 0.820 5.158 4.340 -0.003 0.000 0.271 70 R C -1.203 175.205 176.300 0.179 0.000 1.028 70 R CA -0.694 55.461 56.100 0.092 0.000 0.883 70 R CB 1.088 31.436 30.300 0.081 0.000 1.250 70 R HN 0.754 nan 8.270 nan 0.000 0.465 71 F N -1.400 118.613 119.950 0.105 0.000 2.745 71 F HA 0.666 5.191 4.527 -0.002 0.000 0.316 71 F C -1.801 174.069 175.800 0.117 0.000 1.155 71 F CA -1.350 56.697 58.000 0.079 0.000 0.937 71 F CB 1.607 40.605 39.000 -0.004 0.000 1.361 71 F HN 0.480 nan 8.300 nan 0.000 0.472 72 K N 1.633 122.387 120.400 0.591 0.000 2.426 72 K HA 0.650 4.968 4.320 -0.003 0.000 0.254 72 K C -1.960 174.907 176.600 0.446 0.000 0.936 72 K CA -0.858 55.693 56.287 0.440 0.000 0.801 72 K CB 2.592 35.255 32.500 0.272 0.000 1.139 72 K HN 0.691 nan 8.250 nan 0.000 0.424 73 L N 3.000 124.466 121.223 0.405 0.000 2.296 73 L HA 0.451 4.789 4.340 -0.003 0.000 0.286 73 L C -0.695 176.332 176.870 0.261 0.000 1.023 73 L CA -0.262 54.750 54.840 0.288 0.000 0.812 73 L CB 1.207 43.426 42.059 0.268 0.000 1.223 73 L HN 0.553 nan 8.230 nan 0.000 0.421 74 R N 5.397 126.038 120.500 0.234 0.000 2.514 74 R HA 0.780 5.118 4.340 -0.003 0.000 0.301 74 R C -1.515 174.941 176.300 0.259 0.000 0.962 74 R CA -0.587 55.678 56.100 0.276 0.000 0.882 74 R CB 1.083 31.629 30.300 0.409 0.000 1.143 74 R HN 0.759 nan 8.270 nan 0.000 0.452 75 I N 2.825 123.530 120.570 0.226 0.000 2.607 75 I HA 0.272 4.440 4.170 -0.003 0.000 0.290 75 I C -0.988 175.217 176.117 0.146 0.000 1.129 75 I CA -0.744 60.655 61.300 0.166 0.000 1.042 75 I CB 2.350 40.394 38.000 0.074 0.000 1.242 75 I HN 0.531 nan 8.210 nan 0.000 0.421 76 Q N 4.730 124.623 119.800 0.156 0.000 2.292 76 Q HA 0.586 4.924 4.340 -0.003 0.000 0.270 76 Q C -1.377 174.650 176.000 0.046 0.000 1.024 76 Q CA -0.519 55.344 55.803 0.099 0.000 0.768 76 Q CB 2.489 31.304 28.738 0.129 0.000 1.250 76 Q HN 0.828 nan 8.270 nan 0.000 0.447 77 T N -0.345 114.205 114.554 -0.007 0.000 2.930 77 T HA 0.463 4.811 4.350 -0.003 0.000 0.290 77 T C 0.003 174.735 174.700 0.054 0.000 1.052 77 T CA -0.744 61.334 62.100 -0.035 0.000 1.017 77 T CB 1.507 70.224 68.868 -0.253 0.000 1.137 77 T HN 0.437 nan 8.240 nan 0.000 0.511 78 T N 2.173 116.802 114.554 0.125 0.000 2.934 78 T HA 0.074 4.423 4.350 -0.003 0.000 0.306 78 T C 0.531 175.315 174.700 0.139 0.000 1.042 78 T CA -0.043 62.140 62.100 0.138 0.000 1.145 78 T CB 0.074 69.043 68.868 0.169 0.000 0.982 78 T HN 0.774 nan 8.240 nan 0.000 0.544 79 E N 1.226 121.481 120.200 0.092 0.000 2.760 79 E HA 0.003 4.351 4.350 -0.003 0.000 0.268 79 E C 1.446 178.103 176.600 0.095 0.000 0.935 79 E CA 1.027 57.474 56.400 0.077 0.000 0.960 79 E CB -0.318 29.413 29.700 0.053 0.000 0.931 79 E HN 0.938 nan 8.360 nan 0.000 0.483 80 G N 3.487 112.342 108.800 0.091 0.000 2.267 80 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.257 80 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.257 80 G C -0.118 174.874 174.900 0.153 0.000 0.998 80 G CA 0.435 45.589 45.100 0.091 0.000 0.620 80 G HN 0.678 nan 8.290 nan 0.000 0.529 81 Y N 2.014 122.328 120.300 0.024 0.000 2.341 81 Y HA 0.475 5.023 4.550 -0.003 0.000 0.340 81 Y C -0.419 175.499 175.900 0.031 0.000 0.997 81 Y CA -1.068 57.047 58.100 0.026 0.000 1.149 81 Y CB 0.965 39.442 38.460 0.029 0.000 1.171 81 Y HN 0.145 nan 8.280 nan 0.000 0.494 82 D N 9.185 129.775 120.400 0.316 0.000 2.317 82 D HA 0.092 4.730 4.640 -0.003 0.000 0.252 82 D C -1.669 174.597 176.300 -0.056 0.000 1.174 82 D CA -2.157 51.903 54.000 0.100 0.000 0.866 82 D CB 1.941 42.805 40.800 0.108 0.000 1.127 82 D HN 0.368 nan 8.370 nan 0.000 0.467 83 P HA -0.190 nan 4.420 nan 0.000 0.216 83 P C 0.897 178.150 177.300 -0.078 0.000 1.150 83 P CA 1.209 64.207 63.100 -0.170 0.000 0.837 83 P CB 0.427 32.083 31.700 -0.073 0.000 0.786 84 K N -0.353 120.038 120.400 -0.014 0.000 2.113 84 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 84 K C 1.857 178.477 176.600 0.034 0.000 1.047 84 K CA 1.591 57.887 56.287 0.015 0.000 0.928 84 K CB -0.465 32.047 32.500 0.020 0.000 0.716 84 K HN 0.181 nan 8.250 nan 0.000 0.446 85 D N 0.654 121.092 120.400 0.063 0.000 2.123 85 D HA -0.071 4.567 4.640 -0.003 0.000 0.200 85 D C 1.942 178.327 176.300 0.142 0.000 0.976 85 D CA 1.173 55.263 54.000 0.150 0.000 0.831 85 D CB -0.154 40.828 40.800 0.303 0.000 0.974 85 D HN 0.188 nan 8.370 nan 0.000 0.469 86 A N 0.781 123.574 122.820 -0.046 0.000 2.024 86 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 86 A C 2.122 179.697 177.584 -0.015 0.000 1.164 86 A CA 0.956 52.897 52.037 -0.160 0.000 0.643 86 A CB -0.467 18.223 19.000 -0.517 0.000 0.806 86 A HN 0.213 nan 8.150 nan 0.000 0.451 87 L N -0.584 120.644 121.223 0.009 0.000 2.049 87 L HA 0.006 4.344 4.340 -0.003 0.000 0.203 87 L C 2.186 179.096 176.870 0.066 0.000 1.074 87 L CA 1.967 56.839 54.840 0.053 0.000 0.749 87 L CB -0.576 41.525 42.059 0.070 0.000 0.907 87 L HN 0.290 nan 8.230 nan 0.000 0.439 88 K N -0.197 120.240 120.400 0.062 0.000 1.988 88 K HA -0.231 4.087 4.320 -0.003 0.000 0.221 88 K C 1.956 178.596 176.600 0.067 0.000 1.053 88 K CA 1.900 58.223 56.287 0.061 0.000 0.959 88 K CB -0.525 32.012 32.500 0.062 0.000 0.728 88 K HN 0.368 nan 8.250 nan 0.000 0.447 89 N N 0.685 119.437 118.700 0.086 0.000 2.036 89 N HA -0.263 4.475 4.740 -0.003 0.000 0.199 89 N C 1.827 177.378 175.510 0.068 0.000 1.036 89 N CA 1.842 54.943 53.050 0.086 0.000 0.870 89 N CB -0.615 37.948 38.487 0.127 0.000 1.055 89 N HN 0.295 nan 8.380 nan 0.000 0.436 90 A N 1.144 124.004 122.820 0.067 0.000 1.873 90 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 90 A C 2.831 180.443 177.584 0.048 0.000 1.193 90 A CA 1.945 54.013 52.037 0.052 0.000 0.629 90 A CB -1.247 17.780 19.000 0.046 0.000 0.826 90 A HN 0.533 nan 8.150 nan 0.000 0.447 91 C N -0.410 118.925 119.300 0.057 0.000 2.401 91 C HA -0.132 4.326 4.460 -0.003 0.000 0.276 91 C C 2.711 177.726 174.990 0.042 0.000 1.233 91 C CA 1.065 60.116 59.018 0.055 0.000 1.753 91 C CB -1.658 26.120 27.740 0.064 0.000 2.029 91 C HN 0.640 nan 8.230 nan 0.000 0.478 92 N N 0.757 119.482 118.700 0.041 0.000 2.022 92 N HA -0.137 4.601 4.740 -0.003 0.000 0.194 92 N C 2.018 177.546 175.510 0.030 0.000 1.057 92 N CA 1.777 54.847 53.050 0.034 0.000 0.849 92 N CB -0.939 37.570 38.487 0.035 0.000 1.044 92 N HN 0.511 nan 8.380 nan 0.000 0.424 93 S N 1.027 116.747 115.700 0.033 0.000 2.421 93 S HA -0.157 4.311 4.470 -0.003 0.000 0.239 93 S C 2.032 176.646 174.600 0.023 0.000 1.054 93 S CA 0.982 59.199 58.200 0.028 0.000 1.035 93 S CB -0.359 62.861 63.200 0.032 0.000 0.840 93 S HN 0.271 nan 8.310 nan 0.000 0.475 94 I N 0.629 121.213 120.570 0.024 0.000 2.233 94 I HA -0.133 4.035 4.170 -0.003 0.000 0.243 94 I C 2.285 178.412 176.117 0.016 0.000 1.093 94 I CA 1.376 62.687 61.300 0.018 0.000 1.380 94 I CB -0.409 37.603 38.000 0.019 0.000 1.067 94 I HN 0.344 nan 8.210 nan 0.000 0.413 95 I N 0.879 121.461 120.570 0.019 0.000 2.163 95 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 95 I C 2.312 178.438 176.117 0.015 0.000 1.085 95 I CA 1.291 62.600 61.300 0.016 0.000 1.347 95 I CB -0.693 37.318 38.000 0.019 0.000 1.044 95 I HN 0.318 nan 8.210 nan 0.000 0.408 96 N N 1.573 120.283 118.700 0.018 0.000 2.007 96 N HA -0.217 4.521 4.740 -0.003 0.000 0.197 96 N C 1.757 177.278 175.510 0.018 0.000 1.050 96 N CA 1.581 54.642 53.050 0.018 0.000 0.856 96 N CB -0.477 38.021 38.487 0.019 0.000 1.050 96 N HN 0.388 nan 8.380 nan 0.000 0.423 97 K N 0.964 121.375 120.400 0.017 0.000 2.059 97 K HA -0.127 4.191 4.320 -0.003 0.000 0.212 97 K C 2.286 178.896 176.600 0.016 0.000 1.050 97 K CA 0.951 57.248 56.287 0.017 0.000 0.927 97 K CB -0.398 32.110 32.500 0.014 0.000 0.714 97 K HN 0.163 nan 8.250 nan 0.000 0.447 98 L N 0.263 121.492 121.223 0.011 0.000 1.971 98 L HA -0.212 4.126 4.340 -0.003 0.000 0.215 98 L C 2.632 179.509 176.870 0.011 0.000 1.072 98 L CA 1.704 56.547 54.840 0.005 0.000 0.758 98 L CB -1.246 40.813 42.059 -0.000 0.000 0.889 98 L HN 0.425 nan 8.230 nan 0.000 0.433 99 G N -0.504 108.305 108.800 0.014 0.000 2.553 99 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.218 99 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.218 99 G C 1.712 176.629 174.900 0.030 0.000 1.195 99 G CA 1.338 46.450 45.100 0.019 0.000 0.779 99 G HN 0.527 nan 8.290 nan 0.000 0.577 100 A N 0.700 123.538 122.820 0.030 0.000 1.882 100 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 100 A C 2.473 180.088 177.584 0.052 0.000 1.253 100 A CA 2.038 54.097 52.037 0.037 0.000 0.664 100 A CB -0.917 18.102 19.000 0.032 0.000 0.838 100 A HN 0.518 nan 8.150 nan 0.000 0.460 101 L N -0.648 120.604 121.223 0.048 0.000 2.043 101 L HA -0.278 4.060 4.340 -0.003 0.000 0.212 101 L C 2.650 179.579 176.870 0.098 0.000 1.075 101 L CA 2.498 57.379 54.840 0.067 0.000 0.752 101 L CB -0.340 41.740 42.059 0.035 0.000 0.891 101 L HN 0.609 nan 8.230 nan 0.000 0.432 102 K N -0.927 119.511 120.400 0.063 0.000 2.020 102 K HA -0.207 4.111 4.320 -0.003 0.000 0.212 102 K C 1.805 178.486 176.600 0.135 0.000 1.050 102 K CA 2.286 58.619 56.287 0.076 0.000 0.929 102 K CB -0.190 32.332 32.500 0.037 0.000 0.714 102 K HN 0.418 nan 8.250 nan 0.000 0.443 103 T N 1.731 116.343 114.554 0.098 0.000 2.545 103 T HA -0.146 4.202 4.350 -0.003 0.000 0.261 103 T C 1.554 176.323 174.700 0.114 0.000 1.097 103 T CA 1.573 63.729 62.100 0.094 0.000 1.189 103 T CB -0.752 68.154 68.868 0.062 0.000 0.863 103 T HN 0.315 nan 8.240 nan 0.000 0.405 104 N N 1.066 119.825 118.700 0.100 0.000 2.187 104 N HA -0.155 4.583 4.740 -0.003 0.000 0.194 104 N C 1.517 177.093 175.510 0.110 0.000 1.002 104 N CA 1.250 54.354 53.050 0.089 0.000 0.882 104 N CB -0.663 37.874 38.487 0.083 0.000 1.003 104 N HN 0.420 nan 8.380 nan 0.000 0.443 105 F N 1.851 121.832 119.950 0.052 0.000 2.098 105 F HA -0.046 4.479 4.527 -0.003 0.000 0.294 105 F C 2.240 178.116 175.800 0.126 0.000 1.107 105 F CA 1.217 59.262 58.000 0.075 0.000 1.234 105 F CB -0.229 38.795 39.000 0.041 0.000 1.002 105 F HN -0.023 nan 8.300 nan 0.000 0.472 106 E N -0.402 119.923 120.200 0.207 0.000 2.160 106 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 106 E C 2.014 178.662 176.600 0.080 0.000 0.991 106 E CA 1.688 58.188 56.400 0.166 0.000 0.810 106 E CB -0.276 29.530 29.700 0.177 0.000 0.742 106 E HN 0.439 nan 8.360 nan 0.000 0.466 107 T N 1.104 115.680 114.554 0.037 0.000 2.542 107 T HA -0.165 4.183 4.350 -0.003 0.000 0.257 107 T C 1.607 176.280 174.700 -0.045 0.000 1.111 107 T CA 0.954 63.058 62.100 0.007 0.000 1.203 107 T CB -0.301 68.572 68.868 0.008 0.000 0.866 107 T HN 0.105 nan 8.240 nan 0.000 0.399 108 E N 0.467 120.617 120.200 -0.084 0.000 2.136 108 E HA -0.222 4.126 4.350 -0.003 0.000 0.208 108 E C 1.837 178.328 176.600 -0.182 0.000 1.035 108 E CA 1.300 57.620 56.400 -0.133 0.000 0.838 108 E CB -0.556 29.053 29.700 -0.153 0.000 0.748 108 E HN 0.672 nan 8.360 nan 0.000 0.459 109 W N 1.769 122.806 121.300 -0.437 0.000 2.341 109 W HA -0.215 4.443 4.660 -0.003 0.000 0.283 109 W C 1.261 177.674 176.519 -0.176 0.000 1.215 109 W CA 1.286 58.403 57.345 -0.380 0.000 1.211 109 W CB -0.147 29.042 29.460 -0.451 0.000 1.131 109 W HN 0.084 nan 8.180 nan 0.000 0.552 110 N N 0.639 119.232 118.700 -0.178 0.000 2.376 110 N HA -0.061 4.677 4.740 -0.003 0.000 0.177 110 N C 1.772 177.154 175.510 -0.212 0.000 1.024 110 N CA 1.143 54.077 53.050 -0.192 0.000 0.893 110 N CB -0.531 37.931 38.487 -0.041 0.000 0.980 110 N HN 0.298 nan 8.380 nan 0.000 0.439 111 L N 0.551 121.662 121.223 -0.186 0.000 2.552 111 L HA 0.040 4.379 4.340 -0.003 0.000 0.227 111 L C 0.449 177.198 176.870 -0.201 0.000 1.146 111 L CA 0.444 55.192 54.840 -0.154 0.000 0.858 111 L CB -0.213 41.779 42.059 -0.112 0.000 0.969 111 L HN -0.037 nan 8.230 nan 0.000 0.451 112 Q N 0.973 120.584 119.800 -0.314 0.000 2.327 112 Q HA 0.245 4.583 4.340 -0.003 0.000 0.254 112 Q C -0.176 175.616 176.000 -0.346 0.000 0.952 112 Q CA 0.339 55.926 55.803 -0.359 0.000 0.884 112 Q CB 1.367 29.777 28.738 -0.548 0.000 1.224 112 Q HN 0.006 nan 8.270 nan 0.000 0.422 113 T N 3.009 117.414 114.554 -0.248 0.000 2.770 113 T HA 0.742 5.090 4.350 -0.003 0.000 0.283 113 T C 0.091 174.685 174.700 -0.176 0.000 0.988 113 T CA -0.496 61.490 62.100 -0.190 0.000 0.957 113 T CB 0.565 69.360 68.868 -0.121 0.000 0.930 113 T HN 0.564 nan 8.240 nan 0.000 0.443 114 L N 0.000 121.124 121.223 -0.165 0.000 2.949 114 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 114 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 114 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502