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 3mm0_1_F DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKRASQP TFGFTVNWKF SESTTVFTGQ cFIDRXGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.622 176.600 0.037 0.000 0.988 3 K CA 0.000 56.304 56.287 0.028 0.000 0.838 3 K CB 0.000 32.514 32.500 0.023 0.000 1.064 4 c N 1.841 120.466 118.600 0.042 0.000 2.645 4 c HA 0.385 4.955 4.570 0.000 0.000 0.451 4 c C 0.596 174.704 174.090 0.030 0.000 1.018 4 c CA -0.037 56.326 56.329 0.057 0.000 1.180 4 c CB -1.890 40.649 42.510 0.048 0.000 1.563 4 c HN 0.530 nan 8.230 nan 0.000 0.551 5 S N 1.565 117.286 115.700 0.036 0.000 2.592 5 S HA 0.371 4.841 4.470 0.000 0.000 0.271 5 S C 0.818 175.424 174.600 0.011 0.000 1.326 5 S CA -0.544 57.653 58.200 -0.004 0.000 1.024 5 S CB 0.614 63.813 63.200 -0.001 0.000 0.921 5 S HN 0.596 nan 8.310 nan 0.000 0.527 6 L N 3.070 124.194 121.223 -0.165 0.000 2.529 6 L HA 0.212 4.552 4.340 0.000 0.000 0.223 6 L C 1.195 178.066 176.870 0.001 0.000 1.113 6 L CA 0.625 55.322 54.840 -0.238 0.000 0.861 6 L CB -0.987 40.555 42.059 -0.862 0.000 1.012 6 L HN 0.633 nan 8.230 nan 0.000 0.461 7 T N 0.842 115.355 114.554 -0.069 0.000 2.903 7 T HA 0.366 4.716 4.350 0.000 0.000 0.299 7 T C 0.764 175.469 174.700 0.008 0.000 1.041 7 T CA 1.003 63.080 62.100 -0.038 0.000 1.138 7 T CB -0.094 68.747 68.868 -0.046 0.000 1.040 7 T HN 0.613 nan 8.240 nan 0.000 0.524 8 G N 2.313 111.091 108.800 -0.035 0.000 2.466 8 G HA2 -0.046 3.914 3.960 0.000 0.000 0.316 8 G HA3 -0.046 3.914 3.960 0.000 0.000 0.316 8 G C -1.130 173.688 174.900 -0.137 0.000 1.270 8 G CA -0.911 44.108 45.100 -0.136 0.000 0.982 8 G HN 0.763 nan 8.290 nan 0.000 0.506 9 K N -0.686 119.535 120.400 -0.298 0.000 2.164 9 K HA 0.638 4.958 4.320 0.000 0.000 0.258 9 K C -1.154 175.219 176.600 -0.378 0.000 0.951 9 K CA -0.465 55.704 56.287 -0.196 0.000 0.844 9 K CB 1.320 33.737 32.500 -0.139 0.000 1.099 9 K HN 0.463 nan 8.250 nan 0.000 0.435 10 W N 0.247 121.521 121.300 -0.044 0.000 2.950 10 W HA 0.426 5.086 4.660 0.000 0.000 0.340 10 W C -0.016 176.585 176.519 0.136 0.000 1.139 10 W CA -0.608 56.782 57.345 0.075 0.000 1.188 10 W CB 1.936 31.458 29.460 0.102 0.000 1.426 10 W HN 0.385 nan 8.180 nan 0.000 0.531 11 T N 1.365 116.145 114.554 0.376 0.000 2.901 11 T HA 0.670 5.020 4.350 0.000 0.000 0.293 11 T C -1.036 173.685 174.700 0.035 0.000 1.084 11 T CA -0.617 61.583 62.100 0.166 0.000 1.008 11 T CB 1.087 69.991 68.868 0.060 0.000 1.170 11 T HN 0.547 nan 8.240 nan 0.000 0.509 12 N N 0.391 119.011 118.700 -0.132 0.000 2.647 12 N HA 0.309 5.050 4.740 0.000 0.000 0.266 12 N C 0.559 175.996 175.510 -0.122 0.000 1.373 12 N CA -0.446 52.434 53.050 -0.285 0.000 0.807 12 N CB 0.486 38.521 38.487 -0.755 0.000 1.513 12 N HN 0.629 nan 8.380 nan 0.000 0.505 13 D N -0.301 120.041 120.400 -0.096 0.000 2.286 13 D HA -0.232 4.408 4.640 0.000 0.000 0.195 13 D C 1.046 177.332 176.300 -0.023 0.000 1.012 13 D CA 1.332 55.315 54.000 -0.030 0.000 0.901 13 D CB -0.116 40.681 40.800 -0.005 0.000 0.903 13 D HN 0.364 nan 8.370 nan 0.000 0.451 14 L N -0.992 120.210 121.223 -0.035 0.000 2.554 14 L HA 0.333 4.673 4.340 0.000 0.000 0.225 14 L C 2.055 178.923 176.870 -0.004 0.000 1.104 14 L CA 1.155 55.990 54.840 -0.009 0.000 0.866 14 L CB -0.047 42.020 42.059 0.013 0.000 1.047 14 L HN 0.424 nan 8.230 nan 0.000 0.468 15 G N -1.525 107.267 108.800 -0.014 0.000 2.175 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 15 G C 0.618 175.516 174.900 -0.004 0.000 0.982 15 G CA 0.415 45.510 45.100 -0.009 0.000 0.641 15 G HN 0.315 nan 8.290 nan 0.000 0.527 16 S N 0.231 115.937 115.700 0.010 0.000 2.632 16 S HA 0.623 5.093 4.470 0.000 0.000 0.267 16 S C 0.316 174.894 174.600 -0.037 0.000 1.276 16 S CA 0.370 58.575 58.200 0.008 0.000 0.998 16 S CB 1.226 64.501 63.200 0.126 0.000 0.953 16 S HN 1.148 nan 8.310 nan 0.000 0.547 17 N N -0.672 117.944 118.700 -0.140 0.000 2.825 17 N HA 0.730 5.470 4.740 0.000 0.000 0.253 17 N C -1.308 174.038 175.510 -0.274 0.000 1.426 17 N CA -0.993 52.006 53.050 -0.086 0.000 0.851 17 N CB 1.063 39.532 38.487 -0.029 0.000 1.470 17 N HN 0.622 nan 8.380 nan 0.000 0.517 18 M N -2.138 117.387 119.600 -0.125 0.000 2.534 18 M HA 0.576 5.056 4.480 0.000 0.000 0.280 18 M C -1.769 174.509 176.300 -0.036 0.000 1.217 18 M CA -0.561 54.635 55.300 -0.173 0.000 0.893 18 M CB 2.329 34.755 32.600 -0.289 0.000 1.730 18 M HN 0.374 nan 8.290 nan 0.000 0.483 19 T N 2.507 117.027 114.554 -0.057 0.000 2.792 19 T HA 0.752 5.102 4.350 0.000 0.000 0.280 19 T C -0.812 173.849 174.700 -0.065 0.000 0.990 19 T CA -0.407 61.672 62.100 -0.035 0.000 0.960 19 T CB 1.067 69.912 68.868 -0.038 0.000 0.939 19 T HN 0.554 nan 8.240 nan 0.000 0.439 20 I N 2.330 122.862 120.570 -0.062 0.000 2.433 20 I HA 0.531 4.701 4.170 0.000 0.000 0.292 20 I C 1.156 177.226 176.117 -0.078 0.000 1.001 20 I CA -0.407 60.818 61.300 -0.125 0.000 1.119 20 I CB 1.792 39.596 38.000 -0.326 0.000 1.289 20 I HN 0.753 nan 8.210 nan 0.000 0.438 21 G N 3.657 112.435 108.800 -0.036 0.000 2.580 21 G HA2 0.487 4.448 3.960 0.000 0.000 0.225 21 G HA3 0.487 4.448 3.960 0.000 0.000 0.225 21 G C -0.174 174.722 174.900 -0.008 0.000 1.521 21 G CA -0.310 44.783 45.100 -0.012 0.000 1.068 21 G HN 0.763 nan 8.290 nan 0.000 0.564 22 A N -0.774 122.054 122.820 0.014 0.000 2.451 22 A HA 0.421 4.741 4.320 0.000 0.000 0.266 22 A C 0.300 177.920 177.584 0.059 0.000 1.119 22 A CA -0.199 51.850 52.037 0.020 0.000 0.786 22 A CB 0.536 19.546 19.000 0.017 0.000 1.061 22 A HN 1.435 nan 8.150 nan 0.000 0.503 23 V N 6.188 126.133 119.914 0.052 0.000 2.326 23 V HA 0.164 4.284 4.120 0.000 0.000 0.249 23 V C 0.519 176.665 176.094 0.086 0.000 1.114 23 V CA -0.652 61.720 62.300 0.119 0.000 1.028 23 V CB -1.027 30.852 31.823 0.095 0.000 1.170 23 V HN 1.028 nan 8.190 nan 0.000 0.494 24 N N 4.847 123.595 118.700 0.079 0.000 2.263 24 N HA 0.046 4.786 4.740 0.000 0.000 0.239 24 N C 1.486 177.019 175.510 0.038 0.000 1.317 24 N CA 0.561 53.638 53.050 0.044 0.000 0.909 24 N CB 0.520 39.025 38.487 0.030 0.000 1.171 24 N HN 0.647 nan 8.380 nan 0.000 0.492 25 S N 0.514 116.228 115.700 0.024 0.000 2.380 25 S HA -0.273 4.197 4.470 0.000 0.000 0.229 25 S C 1.471 176.083 174.600 0.020 0.000 1.050 25 S CA 1.363 59.575 58.200 0.020 0.000 1.100 25 S CB -0.579 62.628 63.200 0.013 0.000 0.984 25 S HN 0.692 nan 8.310 nan 0.000 0.434 26 R N 1.465 121.971 120.500 0.010 0.000 2.325 26 R HA 0.278 4.618 4.340 0.000 0.000 0.214 26 R C 1.370 177.669 176.300 -0.002 0.000 0.961 26 R CA 0.401 56.502 56.100 0.000 0.000 1.086 26 R CB -0.448 29.844 30.300 -0.013 0.000 1.037 26 R HN 0.741 nan 8.270 nan 0.000 0.493 27 G N 1.234 110.049 108.800 0.026 0.000 2.132 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.234 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.234 27 G C -0.347 174.595 174.900 0.070 0.000 0.989 27 G CA -0.142 44.996 45.100 0.062 0.000 0.676 27 G HN 0.392 nan 8.290 nan 0.000 0.522 28 E N -0.769 119.435 120.200 0.006 0.000 2.283 28 E HA 0.783 5.134 4.350 0.000 0.000 0.267 28 E C 0.066 176.665 176.600 -0.002 0.000 1.045 28 E CA -0.546 55.774 56.400 -0.133 0.000 0.884 28 E CB 0.900 30.518 29.700 -0.137 0.000 1.106 28 E HN 0.654 nan 8.360 nan 0.000 0.408 29 F N -2.313 117.616 119.950 -0.034 0.000 2.668 29 F HA 0.666 5.193 4.527 0.000 0.000 0.309 29 F C -0.855 174.905 175.800 -0.067 0.000 1.117 29 F CA -1.015 56.952 58.000 -0.054 0.000 0.951 29 F CB 1.109 40.063 39.000 -0.077 0.000 1.323 29 F HN 0.218 nan 8.300 nan 0.000 0.451 30 T N -0.159 114.492 114.554 0.162 0.000 2.930 30 T HA 0.964 5.314 4.350 0.000 0.000 0.290 30 T C -0.254 174.484 174.700 0.064 0.000 1.052 30 T CA -0.539 61.603 62.100 0.071 0.000 1.017 30 T CB 1.784 70.661 68.868 0.015 0.000 1.137 30 T HN 1.417 nan 8.240 nan 0.000 0.511 31 G N 0.211 109.012 108.800 0.002 0.000 2.320 31 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 31 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 31 G C -1.460 173.415 174.900 -0.043 0.000 1.306 31 G CA -0.782 44.298 45.100 -0.034 0.000 0.836 31 G HN 0.797 nan 8.290 nan 0.000 0.517 32 T N -0.630 113.904 114.554 -0.033 0.000 2.885 32 T HA 0.624 4.974 4.350 0.000 0.000 0.285 32 T C -1.536 173.189 174.700 0.041 0.000 1.019 32 T CA -0.325 61.782 62.100 0.013 0.000 1.010 32 T CB 2.155 71.038 68.868 0.025 0.000 1.022 32 T HN 0.561 nan 8.240 nan 0.000 0.466 33 Y N 1.529 121.816 120.300 -0.021 0.000 2.350 33 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 33 Y C -1.291 174.714 175.900 0.175 0.000 0.961 33 Y CA -1.383 56.741 58.100 0.040 0.000 1.100 33 Y CB 0.862 39.318 38.460 -0.006 0.000 1.179 33 Y HN 0.559 nan 8.280 nan 0.000 0.454 34 I N 5.245 125.821 120.570 0.010 0.000 2.382 34 I HA 0.242 4.412 4.170 0.000 0.000 0.285 34 I C 0.059 176.253 176.117 0.128 0.000 1.007 34 I CA -0.481 60.904 61.300 0.142 0.000 1.142 34 I CB 1.818 39.842 38.000 0.041 0.000 1.289 34 I HN 0.548 nan 8.210 nan 0.000 0.453 35 T N 3.978 118.771 114.554 0.397 0.000 2.910 35 T HA 0.528 4.878 4.350 0.000 0.000 0.293 35 T C 0.908 175.662 174.700 0.089 0.000 1.015 35 T CA -0.188 62.109 62.100 0.328 0.000 1.094 35 T CB 1.236 70.310 68.868 0.344 0.000 0.968 35 T HN 0.686 nan 8.240 nan 0.000 0.521 36 A N 3.634 126.486 122.820 0.053 0.000 2.387 36 A HA 0.569 4.889 4.320 0.000 0.000 0.234 36 A C 0.366 177.922 177.584 -0.047 0.000 1.253 36 A CA -0.205 51.827 52.037 -0.009 0.000 0.894 36 A CB 0.143 19.142 19.000 -0.001 0.000 0.963 36 A HN 0.694 nan 8.150 nan 0.000 0.508 37 V N -1.320 118.553 119.914 -0.070 0.000 3.120 37 V HA 0.784 4.904 4.120 0.000 0.000 0.303 37 V C -1.188 174.763 176.094 -0.238 0.000 1.238 37 V CA 0.014 62.235 62.300 -0.132 0.000 1.008 37 V CB 2.049 33.824 31.823 -0.081 0.000 1.064 37 V HN 0.829 nan 8.190 nan 0.000 0.434 38 A N 3.075 125.717 122.820 -0.297 0.000 2.569 38 A HA 0.699 5.019 4.320 0.000 0.000 0.290 38 A C 0.156 177.630 177.584 -0.184 0.000 1.136 38 A CA -0.004 51.839 52.037 -0.324 0.000 0.710 38 A CB 1.381 19.956 19.000 -0.708 0.000 1.303 38 A HN 0.804 nan 8.150 nan 0.000 0.413 39 D N 1.071 121.408 120.400 -0.105 0.000 2.172 39 D HA -0.124 4.516 4.640 0.000 0.000 0.196 39 D C 0.310 176.570 176.300 -0.067 0.000 0.999 39 D CA 2.320 56.283 54.000 -0.063 0.000 0.856 39 D CB -0.146 40.636 40.800 -0.031 0.000 0.934 39 D HN 0.653 nan 8.370 nan 0.000 0.453 40 N N -0.689 117.959 118.700 -0.087 0.000 2.946 40 N HA 0.194 4.934 4.740 0.000 0.000 0.213 40 N C -3.103 172.332 175.510 -0.126 0.000 1.440 40 N CA -0.845 52.155 53.050 -0.083 0.000 0.745 40 N CB 1.745 40.209 38.487 -0.038 0.000 1.471 40 N HN -0.023 nan 8.380 nan 0.000 0.569 41 P HA 0.367 nan 4.420 nan 0.000 0.271 41 P C 0.265 177.448 177.300 -0.196 0.000 1.546 41 P CA -0.191 62.742 63.100 -0.277 0.000 1.245 41 P CB 1.603 32.958 31.700 -0.575 0.000 1.140 42 G N 2.882 111.608 108.800 -0.123 0.000 3.020 42 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 42 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 42 G C 0.640 175.499 174.900 -0.068 0.000 1.144 42 G CA -0.161 44.888 45.100 -0.085 0.000 0.760 42 G HN 0.484 nan 8.290 nan 0.000 0.548 43 N N 0.605 119.259 118.700 -0.077 0.000 2.336 43 N HA 0.098 4.838 4.740 0.000 0.000 0.189 43 N C 0.682 176.184 175.510 -0.013 0.000 1.113 43 N CA -0.479 52.560 53.050 -0.018 0.000 0.858 43 N CB -0.043 38.468 38.487 0.039 0.000 0.970 43 N HN 0.236 nan 8.380 nan 0.000 0.471 44 I N 2.272 122.746 120.570 -0.160 0.000 2.828 44 I HA -0.132 4.038 4.170 0.000 0.000 0.292 44 I C 0.658 176.807 176.117 0.053 0.000 1.206 44 I CA 0.408 61.607 61.300 -0.169 0.000 1.420 44 I CB -0.092 37.705 38.000 -0.340 0.000 1.368 44 I HN 0.230 nan 8.210 nan 0.000 0.556 45 T N 5.246 119.929 114.554 0.216 0.000 2.849 45 T HA 0.542 4.892 4.350 0.000 0.000 0.272 45 T C 0.093 174.918 174.700 0.208 0.000 1.046 45 T CA -0.941 61.282 62.100 0.206 0.000 0.983 45 T CB 0.817 69.834 68.868 0.247 0.000 1.721 45 T HN 0.323 nan 8.240 nan 0.000 0.594 46 L N 1.759 123.088 121.223 0.178 0.000 2.371 46 L HA 0.400 4.740 4.340 0.000 0.000 0.262 46 L C 0.065 177.044 176.870 0.181 0.000 1.054 46 L CA -0.601 54.337 54.840 0.164 0.000 0.924 46 L CB 0.747 42.864 42.059 0.097 0.000 1.295 46 L HN 0.547 nan 8.230 nan 0.000 0.441 47 S N 4.018 119.881 115.700 0.272 0.000 2.562 47 S HA 0.237 4.707 4.470 0.000 0.000 0.281 47 S C -2.024 172.628 174.600 0.086 0.000 1.333 47 S CA -0.624 57.699 58.200 0.206 0.000 1.052 47 S CB 0.714 64.099 63.200 0.307 0.000 0.884 47 S HN 0.386 nan 8.310 nan 0.000 0.506 48 P HA 0.464 nan 4.420 nan 0.000 0.282 48 P C -1.022 176.234 177.300 -0.073 0.000 1.259 48 P CA -0.690 62.398 63.100 -0.021 0.000 0.826 48 P CB 0.733 32.422 31.700 -0.018 0.000 1.064 49 L N 0.677 121.860 121.223 -0.066 0.000 2.424 49 L HA 0.689 5.029 4.340 0.000 0.000 0.258 49 L C -2.081 174.757 176.870 -0.053 0.000 0.995 49 L CA -1.117 53.678 54.840 -0.074 0.000 0.821 49 L CB 2.202 44.151 42.059 -0.184 0.000 1.383 49 L HN 0.284 nan 8.230 nan 0.000 0.410 50 L N 1.871 123.077 121.223 -0.028 0.000 2.409 50 L HA 0.930 5.270 4.340 0.000 0.000 0.262 50 L C -0.267 176.480 176.870 -0.205 0.000 0.992 50 L CA -0.319 54.447 54.840 -0.124 0.000 0.817 50 L CB 2.319 44.313 42.059 -0.108 0.000 1.350 50 L HN 1.024 nan 8.230 nan 0.000 0.411 51 G N 2.272 110.675 108.800 -0.662 0.000 2.559 51 G HA2 0.656 4.616 3.960 0.000 0.000 0.291 51 G HA3 0.656 4.616 3.960 0.000 0.000 0.291 51 G C -1.898 172.406 174.900 -0.992 0.000 1.424 51 G CA -0.507 44.098 45.100 -0.825 0.000 0.786 51 G HN 0.409 nan 8.290 nan 0.000 0.485 52 I N -0.328 119.973 120.570 -0.447 0.000 2.689 52 I HA 0.518 4.688 4.170 0.000 0.000 0.299 52 I C -0.505 175.677 176.117 0.109 0.000 1.059 52 I CA -0.790 60.390 61.300 -0.199 0.000 1.055 52 I CB 2.526 40.430 38.000 -0.160 0.000 1.243 52 I HN 0.285 nan 8.210 nan 0.000 0.425 53 Q N 3.722 123.627 119.800 0.174 0.000 2.353 53 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 53 Q C -0.886 175.142 176.000 0.048 0.000 1.045 53 Q CA -0.849 55.094 55.803 0.233 0.000 0.811 53 Q CB 2.362 31.273 28.738 0.288 0.000 1.305 53 Q HN 0.566 nan 8.270 nan 0.000 0.447 58 R N 0.525 121.083 120.500 0.097 0.000 2.195 58 R HA 0.330 4.670 4.340 0.000 0.000 0.197 58 R C 0.857 177.180 176.300 0.037 0.000 0.990 58 R CA 0.645 56.779 56.100 0.057 0.000 1.048 58 R CB 0.366 30.695 30.300 0.048 0.000 0.997 58 R HN 0.045 nan 8.270 nan 0.000 0.502 59 A N 0.909 123.752 122.820 0.037 0.000 2.483 59 A HA 0.103 4.423 4.320 0.000 0.000 0.238 59 A C 1.247 178.837 177.584 0.011 0.000 1.070 59 A CA 0.279 52.320 52.037 0.005 0.000 0.770 59 A CB 0.381 19.371 19.000 -0.017 0.000 1.008 59 A HN 0.386 nan 8.150 nan 0.000 0.497 60 S N 1.095 116.794 115.700 -0.001 0.000 2.387 60 S HA -0.098 4.372 4.470 0.000 0.000 0.226 60 S C 0.711 175.304 174.600 -0.010 0.000 1.026 60 S CA 1.249 59.453 58.200 0.005 0.000 0.972 60 S CB -0.217 62.990 63.200 0.012 0.000 0.814 60 S HN 0.728 nan 8.310 nan 0.000 0.477 61 Q N 2.758 122.525 119.800 -0.054 0.000 2.788 61 Q HA 0.409 4.749 4.340 0.000 0.000 0.278 61 Q C -2.693 173.228 176.000 -0.132 0.000 1.126 61 Q CA -2.275 53.445 55.803 -0.138 0.000 1.017 61 Q CB 1.313 29.882 28.738 -0.282 0.000 1.219 61 Q HN 0.473 nan 8.270 nan 0.000 0.503 62 P HA 0.038 nan 4.420 nan 0.000 0.274 62 P C -0.139 177.239 177.300 0.131 0.000 1.237 62 P CA -0.127 63.015 63.100 0.070 0.000 0.793 62 P CB 1.219 33.000 31.700 0.135 0.000 0.977 63 T N 1.386 116.041 114.554 0.168 0.000 2.907 63 T HA 0.680 5.031 4.350 0.000 0.000 0.284 63 T C -0.539 174.324 174.700 0.272 0.000 1.004 63 T CA -0.157 62.020 62.100 0.129 0.000 1.063 63 T CB -0.186 68.725 68.868 0.071 0.000 0.992 63 T HN 0.382 nan 8.240 nan 0.000 0.483 64 F N -0.342 119.675 119.950 0.111 0.000 2.686 64 F HA 0.840 5.367 4.527 0.000 0.000 0.311 64 F C -0.322 175.548 175.800 0.117 0.000 1.128 64 F CA -1.216 56.866 58.000 0.136 0.000 0.946 64 F CB 1.100 40.212 39.000 0.187 0.000 1.336 64 F HN 0.728 nan 8.300 nan 0.000 0.457 65 G N 0.599 109.554 108.800 0.258 0.000 2.659 65 G HA2 0.706 4.666 3.960 0.000 0.000 0.296 65 G HA3 0.706 4.666 3.960 0.000 0.000 0.296 65 G C -2.219 172.872 174.900 0.318 0.000 1.369 65 G CA -0.896 44.293 45.100 0.149 0.000 0.937 65 G HN 1.130 nan 8.290 nan 0.000 0.485 66 F N -1.136 118.954 119.950 0.233 0.000 2.643 66 F HA 0.871 5.398 4.527 0.000 0.000 0.314 66 F C -0.589 175.258 175.800 0.077 0.000 1.096 66 F CA -1.359 56.705 58.000 0.107 0.000 0.953 66 F CB 1.681 40.793 39.000 0.187 0.000 1.345 66 F HN 0.411 nan 8.300 nan 0.000 0.468 67 T N 2.058 116.784 114.554 0.286 0.000 2.779 67 T HA 0.583 4.933 4.350 0.000 0.000 0.280 67 T C -1.097 173.669 174.700 0.109 0.000 0.987 67 T CA -0.509 61.659 62.100 0.114 0.000 0.966 67 T CB 1.423 70.287 68.868 -0.006 0.000 0.933 67 T HN 0.566 nan 8.240 nan 0.000 0.442 68 V N 5.340 125.220 119.914 -0.057 0.000 2.328 68 V HA 0.332 4.452 4.120 0.000 0.000 0.278 68 V C 0.578 176.325 176.094 -0.577 0.000 1.021 68 V CA -1.005 61.083 62.300 -0.353 0.000 0.838 68 V CB 1.117 32.542 31.823 -0.662 0.000 0.999 68 V HN 0.795 nan 8.190 nan 0.000 0.447 69 N N 5.506 123.981 118.700 -0.375 0.000 2.555 69 N HA 0.093 4.833 4.740 0.000 0.000 0.244 69 N C -0.320 175.034 175.510 -0.260 0.000 1.114 69 N CA -0.472 52.405 53.050 -0.289 0.000 0.963 69 N CB 0.388 38.792 38.487 -0.138 0.000 1.276 69 N HN 0.660 nan 8.380 nan 0.000 0.510 70 W N 3.686 124.883 121.300 -0.171 0.000 2.443 70 W HA -0.041 4.619 4.660 0.000 0.000 0.335 70 W C 1.459 177.783 176.519 -0.325 0.000 1.382 70 W CA -0.856 56.276 57.345 -0.354 0.000 1.305 70 W CB 0.593 29.658 29.460 -0.659 0.000 1.283 70 W HN 0.374 nan 8.180 nan 0.000 0.567 71 K N 2.410 122.866 120.400 0.092 0.000 2.186 71 K HA -0.041 4.279 4.320 0.000 0.000 0.202 71 K C 1.442 178.091 176.600 0.081 0.000 1.052 71 K CA 1.028 57.371 56.287 0.093 0.000 0.965 71 K CB -0.418 32.185 32.500 0.171 0.000 0.746 71 K HN 0.562 nan 8.250 nan 0.000 0.457 72 F N -0.888 119.145 119.950 0.138 0.000 2.661 72 F HA 0.197 4.724 4.527 0.000 0.000 0.298 72 F C 0.848 176.671 175.800 0.039 0.000 1.137 72 F CA -0.128 57.907 58.000 0.060 0.000 1.454 72 F CB -0.372 38.635 39.000 0.012 0.000 1.103 72 F HN -0.088 nan 8.300 nan 0.000 0.577 73 S N -0.663 114.853 115.700 -0.308 0.000 2.880 73 S HA 0.387 4.857 4.470 0.000 0.000 0.308 73 S C 0.056 174.593 174.600 -0.105 0.000 1.195 73 S CA -0.735 57.371 58.200 -0.157 0.000 0.866 73 S CB 1.226 64.318 63.200 -0.181 0.000 1.254 73 S HN 0.175 nan 8.310 nan 0.000 0.571 74 E N 0.435 120.600 120.200 -0.058 0.000 2.476 74 E HA 0.327 4.677 4.350 0.000 0.000 0.196 74 E C -0.411 176.186 176.600 -0.005 0.000 1.029 74 E CA -0.167 56.218 56.400 -0.025 0.000 0.896 74 E CB 0.673 30.365 29.700 -0.013 0.000 1.012 74 E HN 0.464 nan 8.360 nan 0.000 0.475 75 S N 0.100 115.809 115.700 0.015 0.000 2.654 75 S HA 0.448 4.918 4.470 0.000 0.000 0.283 75 S C 0.025 174.759 174.600 0.224 0.000 1.180 75 S CA -0.585 57.676 58.200 0.101 0.000 1.021 75 S CB 1.950 65.195 63.200 0.074 0.000 1.018 75 S HN -0.060 nan 8.310 nan 0.000 0.532 76 T N 1.680 116.318 114.554 0.141 0.000 2.907 76 T HA 0.670 5.020 4.350 0.000 0.000 0.292 76 T C -0.748 173.948 174.700 -0.008 0.000 1.043 76 T CA -0.577 61.505 62.100 -0.031 0.000 1.003 76 T CB 1.784 70.604 68.868 -0.080 0.000 1.084 76 T HN 0.516 nan 8.240 nan 0.000 0.483 77 T N 1.839 116.267 114.554 -0.209 0.000 2.886 77 T HA 0.616 4.966 4.350 0.000 0.000 0.292 77 T C -0.444 174.138 174.700 -0.197 0.000 1.012 77 T CA -0.714 61.299 62.100 -0.145 0.000 0.982 77 T CB 1.349 70.157 68.868 -0.100 0.000 1.018 77 T HN 0.634 nan 8.240 nan 0.000 0.451 78 V N 0.717 120.511 119.914 -0.201 0.000 2.513 78 V HA 0.866 4.986 4.120 0.000 0.000 0.299 78 V C -1.282 174.607 176.094 -0.341 0.000 1.035 78 V CA -0.887 61.299 62.300 -0.190 0.000 0.889 78 V CB 0.946 32.702 31.823 -0.112 0.000 0.988 78 V HN 0.718 nan 8.190 nan 0.000 0.440 79 F N 1.792 121.447 119.950 -0.491 0.000 2.507 79 F HA 0.777 5.304 4.527 0.000 0.000 0.325 79 F C 0.603 176.176 175.800 -0.378 0.000 1.116 79 F CA -0.275 57.456 58.000 -0.448 0.000 0.930 79 F CB 2.560 40.994 39.000 -0.943 0.000 1.146 79 F HN 0.676 nan 8.300 nan 0.000 0.447 80 T N 1.056 115.550 114.554 -0.099 0.000 2.908 80 T HA 0.912 5.262 4.350 0.000 0.000 0.290 80 T C -0.039 174.453 174.700 -0.346 0.000 1.034 80 T CA -0.903 61.033 62.100 -0.274 0.000 1.010 80 T CB 2.051 70.802 68.868 -0.196 0.000 1.068 80 T HN 0.935 nan 8.240 nan 0.000 0.481 81 G N 0.221 108.541 108.800 -0.799 0.000 2.428 81 G HA2 0.560 4.520 3.960 0.000 0.000 0.305 81 G HA3 0.560 4.520 3.960 0.000 0.000 0.305 81 G C -2.158 172.383 174.900 -0.598 0.000 1.260 81 G CA -0.660 44.147 45.100 -0.488 0.000 0.853 81 G HN 0.760 nan 8.290 nan 0.000 0.480 82 Q N -1.398 118.367 119.800 -0.058 0.000 2.423 82 Q HA 0.556 4.897 4.340 0.000 0.000 0.278 82 Q C -1.290 174.875 176.000 0.275 0.000 1.097 82 Q CA -0.734 55.106 55.803 0.060 0.000 0.809 82 Q CB 2.644 31.277 28.738 -0.175 0.000 1.391 82 Q HN 0.743 nan 8.270 nan 0.000 0.428 83 c N 3.987 122.673 118.600 0.143 0.000 2.285 83 c HA 0.633 5.203 4.570 0.000 0.000 0.335 83 c C -1.026 173.009 174.090 -0.092 0.000 1.267 83 c CA -0.381 56.001 56.329 0.088 0.000 1.762 83 c CB -1.205 41.322 42.510 0.028 0.000 2.365 83 c HN 0.698 nan 8.230 nan 0.000 0.527 84 F N 5.367 125.410 119.950 0.155 0.000 2.470 84 F HA 0.714 5.241 4.527 0.000 0.000 0.329 84 F C 0.181 176.055 175.800 0.124 0.000 1.072 84 F CA -0.811 57.264 58.000 0.125 0.000 0.989 84 F CB 1.231 40.299 39.000 0.114 0.000 1.193 84 F HN 0.292 nan 8.300 nan 0.000 0.481 85 I N 0.996 121.733 120.570 0.279 0.000 2.406 85 I HA 0.312 4.482 4.170 0.000 0.000 0.290 85 I C -0.453 175.763 176.117 0.164 0.000 0.999 85 I CA -0.603 60.810 61.300 0.189 0.000 1.124 85 I CB 1.096 39.171 38.000 0.125 0.000 1.289 85 I HN 0.441 nan 8.210 nan 0.000 0.441 86 D N 4.445 124.925 120.400 0.133 0.000 2.346 86 D HA 0.168 4.809 4.640 0.000 0.000 0.236 86 D C 0.503 176.848 176.300 0.075 0.000 1.259 86 D CA 0.222 54.279 54.000 0.095 0.000 0.898 86 D CB 0.690 41.535 40.800 0.075 0.000 1.178 86 D HN 0.409 nan 8.370 nan 0.000 0.457 90 K N 0.931 121.371 120.400 0.066 0.000 2.098 90 K HA 0.747 5.067 4.320 0.000 0.000 0.261 90 K C -0.481 176.194 176.600 0.124 0.000 0.987 90 K CA -0.796 55.534 56.287 0.072 0.000 0.916 90 K CB 2.212 34.748 32.500 0.061 0.000 1.039 90 K HN 0.275 nan 8.250 nan 0.000 0.455 91 E N 1.295 121.584 120.200 0.147 0.000 2.156 91 E HA 0.246 4.596 4.350 0.000 0.000 0.279 91 E C -1.231 175.603 176.600 0.389 0.000 0.965 91 E CA -0.894 55.665 56.400 0.264 0.000 0.789 91 E CB 2.055 31.938 29.700 0.305 0.000 1.098 91 E HN 0.421 nan 8.360 nan 0.000 0.397 92 V N 4.805 124.958 119.914 0.397 0.000 2.715 92 V HA 0.529 4.649 4.120 0.000 0.000 0.310 92 V C -1.394 174.951 176.094 0.418 0.000 1.054 92 V CA -0.739 61.816 62.300 0.425 0.000 0.928 92 V CB 1.157 33.165 31.823 0.309 0.000 1.007 92 V HN 0.593 nan 8.190 nan 0.000 0.437 93 L N 6.466 127.916 121.223 0.378 0.000 2.318 93 L HA 0.592 4.932 4.340 0.000 0.000 0.277 93 L C -0.256 176.903 176.870 0.481 0.000 1.008 93 L CA -0.757 54.300 54.840 0.362 0.000 0.846 93 L CB 1.424 43.553 42.059 0.116 0.000 1.220 93 L HN 0.463 nan 8.230 nan 0.000 0.423 94 K N 3.481 124.161 120.400 0.467 0.000 2.273 94 K HA 0.369 4.689 4.320 0.000 0.000 0.287 94 K C 0.109 176.930 176.600 0.369 0.000 1.089 94 K CA -0.113 56.406 56.287 0.387 0.000 0.909 94 K CB 1.357 34.046 32.500 0.314 0.000 1.123 94 K HN 0.693 nan 8.250 nan 0.000 0.473 95 T N 0.247 115.055 114.554 0.424 0.000 2.907 95 T HA 0.703 5.053 4.350 0.000 0.000 0.292 95 T C 0.167 175.072 174.700 0.341 0.000 1.043 95 T CA -0.931 61.390 62.100 0.368 0.000 1.003 95 T CB 1.659 70.882 68.868 0.592 0.000 1.084 95 T HN 0.317 nan 8.240 nan 0.000 0.483 96 M N 1.960 121.673 119.600 0.187 0.000 2.716 96 M HA 0.659 5.140 4.480 0.000 0.000 0.307 96 M C -1.236 175.087 176.300 0.037 0.000 1.223 96 M CA -0.889 54.453 55.300 0.071 0.000 0.871 96 M CB 2.523 35.099 32.600 -0.040 0.000 1.739 96 M HN 0.835 nan 8.290 nan 0.000 0.475 97 W N 1.396 122.606 121.300 -0.150 0.000 3.032 97 W HA 0.690 5.350 4.660 0.000 0.000 0.335 97 W C -2.724 173.629 176.519 -0.276 0.000 1.154 97 W CA -0.967 56.122 57.345 -0.426 0.000 1.204 97 W CB 0.608 29.496 29.460 -0.953 0.000 1.416 97 W HN 0.487 nan 8.180 nan 0.000 0.521 98 L N 4.345 125.630 121.223 0.103 0.000 2.296 98 L HA 0.415 4.755 4.340 0.000 0.000 0.286 98 L C -0.465 176.559 176.870 0.257 0.000 1.023 98 L CA -1.032 53.905 54.840 0.162 0.000 0.812 98 L CB 1.514 43.586 42.059 0.021 0.000 1.223 98 L HN 0.330 nan 8.230 nan 0.000 0.421 99 L N 4.464 125.926 121.223 0.399 0.000 2.280 99 L HA 0.523 4.864 4.340 0.000 0.000 0.287 99 L C -0.307 176.641 176.870 0.129 0.000 1.023 99 L CA -0.309 54.656 54.840 0.208 0.000 0.819 99 L CB 1.132 43.257 42.059 0.111 0.000 1.212 99 L HN 0.505 nan 8.230 nan 0.000 0.420 100 R N 3.458 124.009 120.500 0.085 0.000 2.255 100 R HA 0.640 4.980 4.340 0.000 0.000 0.326 100 R C -0.755 175.566 176.300 0.035 0.000 0.986 100 R CA -0.050 56.076 56.100 0.042 0.000 0.847 100 R CB 1.019 31.332 30.300 0.020 0.000 1.111 100 R HN 0.792 nan 8.270 nan 0.000 0.452 101 S N 1.444 117.146 115.700 0.004 0.000 2.707 101 S HA 0.396 4.866 4.470 0.000 0.000 0.276 101 S C -0.666 173.922 174.600 -0.020 0.000 1.179 101 S CA -0.671 57.522 58.200 -0.012 0.000 0.992 101 S CB 1.379 64.556 63.200 -0.037 0.000 1.030 101 S HN 0.605 nan 8.310 nan 0.000 0.554 102 S N 1.975 117.662 115.700 -0.021 0.000 2.577 102 S HA 0.413 4.883 4.470 0.000 0.000 0.294 102 S C -0.309 174.278 174.600 -0.022 0.000 1.161 102 S CA -0.901 57.288 58.200 -0.018 0.000 1.143 102 S CB -0.717 62.476 63.200 -0.011 0.000 0.991 102 S HN 0.584 nan 8.310 nan 0.000 0.475 103 V N 3.790 123.687 119.914 -0.029 0.000 2.686 103 V HA 0.425 4.545 4.120 0.000 0.000 0.295 103 V C 0.968 177.058 176.094 -0.007 0.000 1.055 103 V CA -0.443 61.842 62.300 -0.025 0.000 1.050 103 V CB 0.607 32.407 31.823 -0.038 0.000 0.984 103 V HN 0.846 nan 8.190 nan 0.000 0.482 104 N N 1.704 120.404 118.700 -0.000 0.000 2.467 104 N HA 0.043 4.783 4.740 0.000 0.000 0.184 104 N C -0.145 175.372 175.510 0.013 0.000 1.106 104 N CA 0.477 53.531 53.050 0.006 0.000 0.892 104 N CB 0.249 38.741 38.487 0.008 0.000 0.969 104 N HN 0.935 nan 8.380 nan 0.000 0.454 105 D N 0.080 120.490 120.400 0.018 0.000 2.879 105 D HA 0.216 4.856 4.640 0.000 0.000 0.236 105 D C 0.297 176.619 176.300 0.037 0.000 1.171 105 D CA -0.687 53.330 54.000 0.028 0.000 0.868 105 D CB 1.959 42.781 40.800 0.036 0.000 1.598 105 D HN -0.141 nan 8.370 nan 0.000 0.497 106 I N 2.414 123.006 120.570 0.037 0.000 2.916 106 I HA 0.082 4.252 4.170 0.000 0.000 0.267 106 I C 1.484 177.642 176.117 0.069 0.000 1.263 106 I CA 0.984 62.310 61.300 0.043 0.000 1.471 106 I CB 0.155 38.175 38.000 0.033 0.000 1.089 106 I HN 0.556 nan 8.210 nan 0.000 0.468 107 G N -0.403 108.445 108.800 0.080 0.000 2.813 107 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 107 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 107 G C 0.928 175.956 174.900 0.213 0.000 1.150 107 G CA 0.220 45.391 45.100 0.117 0.000 0.785 107 G HN 0.370 nan 8.290 nan 0.000 0.535 108 D N 0.137 120.641 120.400 0.173 0.000 2.369 108 D HA 0.009 4.650 4.640 0.000 0.000 0.211 108 D C 1.266 177.576 176.300 0.017 0.000 1.077 108 D CA -0.016 54.086 54.000 0.170 0.000 0.842 108 D CB 0.482 41.314 40.800 0.054 0.000 0.947 108 D HN 0.168 nan 8.370 nan 0.000 0.509 109 D N 1.060 121.510 120.400 0.083 0.000 2.221 109 D HA -0.166 4.474 4.640 0.000 0.000 0.204 109 D C 2.102 178.410 176.300 0.014 0.000 0.982 109 D CA 0.748 54.762 54.000 0.023 0.000 0.857 109 D CB -0.152 40.682 40.800 0.056 0.000 0.934 109 D HN 0.367 nan 8.370 nan 0.000 0.475 110 W N 1.871 123.175 121.300 0.007 0.000 2.341 110 W HA -0.189 4.471 4.660 0.000 0.000 0.283 110 W C 0.817 177.342 176.519 0.009 0.000 1.215 110 W CA 1.301 58.650 57.345 0.006 0.000 1.211 110 W CB -0.733 28.730 29.460 0.005 0.000 1.131 110 W HN 0.212 nan 8.180 nan 0.000 0.552 111 K N -0.028 119.768 120.400 -1.008 0.000 2.414 111 K HA 0.548 4.868 4.320 0.000 0.000 0.204 111 K C 1.507 177.817 176.600 -0.483 0.000 1.026 111 K CA 0.515 56.161 56.287 -1.068 0.000 1.108 111 K CB 0.065 31.513 32.500 -1.754 0.000 0.855 111 K HN -0.068 nan 8.250 nan 0.000 0.517 112 A N 1.043 123.689 122.820 -0.290 0.000 2.235 112 A HA 0.078 4.398 4.320 0.000 0.000 0.208 112 A C 0.199 177.732 177.584 -0.085 0.000 1.172 112 A CA 0.391 52.335 52.037 -0.155 0.000 0.786 112 A CB -0.003 18.939 19.000 -0.097 0.000 0.804 112 A HN 0.240 nan 8.150 nan 0.000 0.479 113 T N 0.881 115.387 114.554 -0.079 0.000 2.985 113 T HA 0.414 4.765 4.350 0.000 0.000 0.315 113 T C -0.405 174.298 174.700 0.005 0.000 1.001 113 T CA -0.501 61.590 62.100 -0.015 0.000 1.016 113 T CB 0.882 69.744 68.868 -0.009 0.000 0.993 113 T HN 0.414 nan 8.240 nan 0.000 0.454 114 R N 1.319 121.861 120.500 0.069 0.000 2.500 114 R HA 0.802 5.142 4.340 0.000 0.000 0.277 114 R C -0.487 175.888 176.300 0.125 0.000 1.026 114 R CA -0.778 55.388 56.100 0.111 0.000 1.058 114 R CB 1.500 31.929 30.300 0.215 0.000 1.078 114 R HN 0.360 nan 8.270 nan 0.000 0.509 115 V N 0.720 120.562 119.914 -0.119 0.000 2.914 115 V HA 0.923 5.043 4.120 0.000 0.000 0.314 115 V C -0.330 175.062 176.094 -1.171 0.000 1.084 115 V CA -0.163 61.825 62.300 -0.520 0.000 0.963 115 V CB 1.949 33.585 31.823 -0.311 0.000 1.025 115 V HN 0.918 nan 8.190 nan 0.000 0.432 116 G N 3.259 110.739 108.800 -2.201 0.000 2.634 116 G HA2 0.660 4.620 3.960 0.000 0.000 0.309 116 G HA3 0.660 4.620 3.960 0.000 0.000 0.309 116 G C -1.801 172.333 174.900 -1.276 0.000 1.299 116 G CA -0.079 43.980 45.100 -1.735 0.000 0.798 116 G HN 1.403 nan 8.290 nan 0.000 0.490 117 Y N -1.535 118.450 120.300 -0.526 0.000 2.588 117 Y HA 0.824 5.375 4.550 0.000 0.000 0.343 117 Y C -0.908 175.173 175.900 0.302 0.000 1.065 117 Y CA -1.412 56.642 58.100 -0.076 0.000 1.038 117 Y CB 1.619 40.052 38.460 -0.046 0.000 1.297 117 Y HN 0.561 nan 8.280 nan 0.000 0.467 118 N N 1.216 120.209 118.700 0.489 0.000 2.367 118 N HA 0.585 5.325 4.740 0.000 0.000 0.278 118 N C -2.161 173.552 175.510 0.338 0.000 1.117 118 N CA -0.588 52.674 53.050 0.353 0.000 0.867 118 N CB 2.416 41.190 38.487 0.478 0.000 1.649 118 N HN 0.576 nan 8.380 nan 0.000 0.479 119 I N 2.259 122.889 120.570 0.101 0.000 2.362 119 I HA 0.415 4.585 4.170 0.000 0.000 0.289 119 I C -1.178 174.936 176.117 -0.006 0.000 0.994 119 I CA -0.179 61.223 61.300 0.170 0.000 1.158 119 I CB 0.605 38.711 38.000 0.176 0.000 1.315 119 I HN 0.380 nan 8.210 nan 0.000 0.451 120 F N 3.898 124.012 119.950 0.274 0.000 2.467 120 F HA 0.576 5.103 4.527 0.000 0.000 0.336 120 F C 0.441 176.536 175.800 0.492 0.000 1.123 120 F CA -0.441 57.753 58.000 0.323 0.000 0.964 120 F CB 2.078 41.203 39.000 0.208 0.000 1.136 120 F HN 0.263 nan 8.300 nan 0.000 0.447 121 T N 3.596 118.514 114.554 0.606 0.000 2.912 121 T HA 0.420 4.771 4.350 0.000 0.000 0.288 121 T C 0.168 174.963 174.700 0.159 0.000 1.030 121 T CA -0.885 61.450 62.100 0.392 0.000 1.020 121 T CB 1.335 70.311 68.868 0.180 0.000 1.056 121 T HN 0.328 nan 8.240 nan 0.000 0.480 122 R N 1.001 121.328 120.500 -0.288 0.000 2.827 122 R HA 0.434 4.774 4.340 0.000 0.000 0.269 122 R C -0.711 175.417 176.300 -0.287 0.000 1.048 122 R CA -0.261 55.477 56.100 -0.603 0.000 1.173 122 R CB 0.174 30.123 30.300 -0.584 0.000 1.070 122 R HN 0.283 nan 8.270 nan 0.000 0.498 123 L N 0.000 121.042 121.223 -0.302 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 123 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502