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 1fit_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS XQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDXXXXX XXXXXXXXXX XXXXXASWRS EEEXAAEAAA LRVYFQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.287 174.600 -0.522 0.000 1.055 2 S CA 0.000 58.059 58.200 -0.234 0.000 1.107 2 S CB 0.000 63.008 63.200 -0.320 0.000 0.593 3 F N 2.295 122.122 119.950 -0.203 0.000 2.529 3 F HA 0.615 5.144 4.527 0.003 0.000 0.320 3 F C 0.585 176.284 175.800 -0.168 0.000 1.118 3 F CA -0.819 56.936 58.000 -0.408 0.000 0.915 3 F CB 1.462 39.984 39.000 -0.796 0.000 1.161 3 F HN -0.123 nan 8.300 nan 0.000 0.445 4 R N 1.982 122.520 120.500 0.063 0.000 2.459 4 R HA 0.529 4.870 4.340 0.003 0.000 0.281 4 R C -1.455 175.083 176.300 0.397 0.000 1.050 4 R CA -0.615 55.601 56.100 0.194 0.000 1.055 4 R CB 1.216 31.614 30.300 0.164 0.000 1.045 4 R HN 0.573 nan 8.270 nan 0.000 0.495 5 F N 1.562 121.584 119.950 0.121 0.000 3.094 5 F HA 0.306 4.835 4.527 0.003 0.000 0.385 5 F C 0.337 176.046 175.800 -0.151 0.000 1.231 5 F CA 0.316 58.315 58.000 -0.001 0.000 1.207 5 F CB 0.500 39.498 39.000 -0.003 0.000 1.703 5 F HN 0.857 nan 8.300 nan 0.000 0.610 6 G N 3.812 112.507 108.800 -0.176 0.000 2.536 6 G HA2 -0.287 3.675 3.960 0.003 0.000 0.280 6 G HA3 -0.287 3.675 3.960 0.003 0.000 0.280 6 G C 0.297 175.043 174.900 -0.256 0.000 1.152 6 G CA 0.317 45.219 45.100 -0.329 0.000 0.970 6 G HN 0.478 nan 8.290 nan 0.000 0.549 7 Q N 2.541 122.134 119.800 -0.346 0.000 2.222 7 Q HA 0.188 4.529 4.340 0.003 0.000 0.206 7 Q C 0.533 176.496 176.000 -0.061 0.000 0.877 7 Q CA 0.575 56.291 55.803 -0.145 0.000 0.958 7 Q CB 0.065 28.774 28.738 -0.049 0.000 1.075 7 Q HN 0.858 nan 8.270 nan 0.000 0.483 8 H N -1.457 117.663 119.070 0.083 0.000 2.621 8 H HA 0.480 5.038 4.556 0.003 0.000 0.360 8 H C -0.341 175.070 175.328 0.139 0.000 1.163 8 H CA -0.994 55.119 56.048 0.109 0.000 1.194 8 H CB 1.365 31.202 29.762 0.125 0.000 1.649 8 H HN -0.069 nan 8.280 nan 0.000 0.532 9 L N 2.401 123.772 121.223 0.246 0.000 2.312 9 L HA 0.233 4.575 4.340 0.003 0.000 0.281 9 L C -0.131 176.862 176.870 0.206 0.000 1.070 9 L CA -0.826 54.122 54.840 0.180 0.000 0.805 9 L CB 0.985 43.109 42.059 0.109 0.000 1.174 9 L HN 0.413 nan 8.230 nan 0.000 0.434 10 I N 3.162 123.861 120.570 0.215 0.000 2.354 10 I HA 0.280 4.452 4.170 0.003 0.000 0.292 10 I C 0.187 176.412 176.117 0.180 0.000 0.989 10 I CA -0.700 60.711 61.300 0.184 0.000 1.188 10 I CB 1.488 39.602 38.000 0.191 0.000 1.342 10 I HN 0.529 nan 8.210 nan 0.000 0.457 11 K N 7.325 127.793 120.400 0.114 0.000 2.326 11 K HA 0.180 4.502 4.320 0.003 0.000 0.275 11 K C -1.501 175.172 176.600 0.121 0.000 1.018 11 K CA -1.112 55.243 56.287 0.113 0.000 0.962 11 K CB 0.670 33.209 32.500 0.066 0.000 0.953 11 K HN 0.269 nan 8.250 nan 0.000 0.475 12 P HA -0.244 nan 4.420 nan 0.000 0.218 12 P C 0.940 178.283 177.300 0.071 0.000 1.146 12 P CA 1.277 64.503 63.100 0.210 0.000 0.813 12 P CB 0.155 31.992 31.700 0.229 0.000 0.778 13 S N -0.967 114.768 115.700 0.059 0.000 2.419 13 S HA -0.121 4.351 4.470 0.003 0.000 0.233 13 S C 1.686 176.301 174.600 0.024 0.000 1.016 13 S CA 1.471 59.694 58.200 0.038 0.000 0.974 13 S CB -1.629 61.589 63.200 0.031 0.000 0.786 13 S HN 0.201 nan 8.310 nan 0.000 0.492 14 V N -1.602 118.314 119.914 0.003 0.000 3.621 14 V HA 0.500 4.622 4.120 0.003 0.000 0.285 14 V C 0.285 176.367 176.094 -0.019 0.000 1.346 14 V CA -0.538 61.760 62.300 -0.004 0.000 1.104 14 V CB -0.213 31.590 31.823 -0.033 0.000 0.913 14 V HN 0.284 nan 8.190 nan 0.000 0.432 15 V N 2.556 122.409 119.914 -0.102 0.000 2.383 15 V HA 0.391 4.513 4.120 0.003 0.000 0.275 15 V C 0.676 176.705 176.094 -0.107 0.000 1.036 15 V CA -0.190 61.950 62.300 -0.268 0.000 0.889 15 V CB 0.866 32.286 31.823 -0.671 0.000 0.985 15 V HN 0.600 nan 8.190 nan 0.000 0.459 16 F N 4.215 124.079 119.950 -0.144 0.000 2.704 16 F HA 0.685 5.214 4.527 0.003 0.000 0.304 16 F C -0.315 175.402 175.800 -0.140 0.000 1.094 16 F CA -0.377 57.581 58.000 -0.071 0.000 1.275 16 F CB 0.360 39.368 39.000 0.014 0.000 1.073 16 F HN 0.359 nan 8.300 nan 0.000 0.586 17 L N 1.637 122.528 121.223 -0.553 0.000 2.513 17 L HA 0.530 4.872 4.340 0.003 0.000 0.261 17 L C -1.382 175.278 176.870 -0.349 0.000 0.945 17 L CA -1.119 53.407 54.840 -0.524 0.000 0.848 17 L CB 2.123 43.646 42.059 -0.892 0.000 1.334 17 L HN 0.160 nan 8.230 nan 0.000 0.407 18 K N 2.503 122.803 120.400 -0.166 0.000 2.507 18 K HA 0.775 5.096 4.320 0.003 0.000 0.251 18 K C -0.927 175.666 176.600 -0.010 0.000 0.943 18 K CA -0.187 56.094 56.287 -0.010 0.000 0.794 18 K CB 1.725 34.299 32.500 0.123 0.000 1.188 18 K HN 0.823 nan 8.250 nan 0.000 0.428 19 T N -0.704 113.858 114.554 0.013 0.000 2.768 19 T HA 0.213 4.564 4.350 0.003 0.000 0.268 19 T C 1.131 175.853 174.700 0.035 0.000 0.969 19 T CA -0.336 61.770 62.100 0.010 0.000 1.008 19 T CB 1.020 69.885 68.868 -0.005 0.000 1.371 19 T HN 0.679 nan 8.240 nan 0.000 0.587 20 E N -0.059 120.158 120.200 0.029 0.000 2.268 20 E HA 0.037 4.389 4.350 0.003 0.000 0.195 20 E C 1.412 178.037 176.600 0.040 0.000 0.995 20 E CA 1.029 57.447 56.400 0.029 0.000 0.836 20 E CB -0.390 29.324 29.700 0.023 0.000 0.763 20 E HN 0.592 nan 8.360 nan 0.000 0.491 21 L N -0.198 121.057 121.223 0.053 0.000 3.128 21 L HA 0.320 4.662 4.340 0.003 0.000 0.277 21 L C -0.004 176.932 176.870 0.110 0.000 1.171 21 L CA -0.311 54.572 54.840 0.072 0.000 1.008 21 L CB 1.047 43.141 42.059 0.059 0.000 1.442 21 L HN -0.049 nan 8.230 nan 0.000 0.584 22 S N -0.022 115.742 115.700 0.106 0.000 2.697 22 S HA 0.812 5.284 4.470 0.003 0.000 0.289 22 S C -1.164 173.550 174.600 0.190 0.000 1.149 22 S CA -0.488 57.791 58.200 0.131 0.000 0.850 22 S CB 2.489 65.682 63.200 -0.011 0.000 1.151 22 S HN 0.112 nan 8.310 nan 0.000 0.491 23 F N -1.257 118.600 119.950 -0.155 0.000 2.668 23 F HA 0.933 5.462 4.527 0.003 0.000 0.309 23 F C -1.085 174.449 175.800 -0.442 0.000 1.117 23 F CA -1.475 56.344 58.000 -0.303 0.000 0.951 23 F CB 0.713 39.539 39.000 -0.290 0.000 1.323 23 F HN 0.753 nan 8.300 nan 0.000 0.451 24 A N 3.006 125.387 122.820 -0.732 0.000 2.365 24 A HA 0.928 5.250 4.320 0.003 0.000 0.318 24 A C -1.340 175.593 177.584 -1.086 0.000 1.091 24 A CA -0.743 50.690 52.037 -1.007 0.000 0.763 24 A CB 1.523 19.819 19.000 -1.173 0.000 1.248 24 A HN 1.479 nan 8.150 nan 0.000 0.442 25 L N 0.447 121.239 121.223 -0.719 0.000 2.409 25 L HA 0.954 5.295 4.340 0.003 0.000 0.255 25 L C -0.320 176.540 176.870 -0.016 0.000 1.027 25 L CA -1.225 53.418 54.840 -0.329 0.000 0.834 25 L CB 1.603 43.430 42.059 -0.387 0.000 1.426 25 L HN 0.691 nan 8.230 nan 0.000 0.411 26 V N -1.155 118.794 119.914 0.059 0.000 2.863 26 V HA 0.569 4.691 4.120 0.003 0.000 0.307 26 V C -0.276 175.715 176.094 -0.172 0.000 1.061 26 V CA -0.473 61.815 62.300 -0.019 0.000 1.024 26 V CB 1.290 33.112 31.823 -0.002 0.000 1.049 26 V HN 0.866 nan 8.190 nan 0.000 0.471 27 N N 1.020 119.585 118.700 -0.224 0.000 2.492 27 N HA 0.367 5.108 4.740 0.003 0.000 0.289 27 N C 0.707 176.098 175.510 -0.198 0.000 1.133 27 N CA -0.584 52.318 53.050 -0.248 0.000 0.961 27 N CB 1.931 40.216 38.487 -0.337 0.000 1.186 27 N HN 0.810 nan 8.380 nan 0.000 0.493 28 R N 1.512 121.907 120.500 -0.175 0.000 2.075 28 R HA 0.003 4.344 4.340 0.003 0.000 0.232 28 R C -0.257 175.919 176.300 -0.206 0.000 1.126 28 R CA 1.759 57.730 56.100 -0.215 0.000 0.963 28 R CB 0.112 30.336 30.300 -0.128 0.000 0.858 28 R HN 0.447 nan 8.270 nan 0.000 0.435 29 K N 1.672 122.022 120.400 -0.083 0.000 2.679 29 K HA 0.321 4.643 4.320 0.003 0.000 0.188 29 K C -2.526 174.081 176.600 0.012 0.000 1.055 29 K CA -1.879 54.403 56.287 -0.009 0.000 1.006 29 K CB 1.954 34.505 32.500 0.085 0.000 1.317 29 K HN 0.156 nan 8.250 nan 0.000 0.584 30 P HA -0.042 nan 4.420 nan 0.000 0.268 30 P C 0.933 178.319 177.300 0.144 0.000 1.204 30 P CA -0.151 62.976 63.100 0.045 0.000 0.768 30 P CB 1.394 33.052 31.700 -0.071 0.000 0.842 31 V N 3.225 123.330 119.914 0.318 0.000 2.407 31 V HA -0.138 3.983 4.120 0.003 0.000 0.248 31 V C 1.354 177.427 176.094 -0.036 0.000 1.055 31 V CA 1.887 64.215 62.300 0.047 0.000 1.049 31 V CB -0.394 31.342 31.823 -0.145 0.000 0.662 31 V HN 0.574 nan 8.190 nan 0.000 0.455 32 V N -5.042 114.841 119.914 -0.051 0.000 3.130 32 V HA 0.620 4.742 4.120 0.003 0.000 0.310 32 V C -3.105 172.910 176.094 -0.132 0.000 1.158 32 V CA -2.921 59.326 62.300 -0.089 0.000 1.029 32 V CB 1.547 33.296 31.823 -0.123 0.000 1.057 32 V HN -0.041 nan 8.190 nan 0.000 0.436 33 P HA 0.420 nan 4.420 nan 0.000 0.267 33 P C 0.875 177.711 177.300 -0.774 0.000 1.209 33 P CA 1.798 64.712 63.100 -0.310 0.000 0.763 33 P CB 0.850 32.509 31.700 -0.068 0.000 0.816 34 G N 1.897 109.908 108.800 -1.314 0.000 2.176 34 G HA2 -0.251 3.711 3.960 0.003 0.000 0.232 34 G HA3 -0.251 3.711 3.960 0.003 0.000 0.232 34 G C 0.230 174.789 174.900 -0.568 0.000 0.986 34 G CA -0.223 43.845 45.100 -1.720 0.000 0.643 34 G HN 0.786 nan 8.290 nan 0.000 0.522 35 H N 0.882 119.693 119.070 -0.432 0.000 3.138 35 H HA 0.415 4.973 4.556 0.003 0.000 0.275 35 H C 0.629 175.862 175.328 -0.158 0.000 0.997 35 H CA 0.403 56.319 56.048 -0.221 0.000 1.460 35 H CB 0.301 29.977 29.762 -0.144 0.000 1.524 35 H HN 0.653 nan 8.280 nan 0.000 0.532 36 V N 3.414 123.292 119.914 -0.059 0.000 3.158 36 V HA 0.601 4.722 4.120 0.003 0.000 0.315 36 V C -0.767 175.256 176.094 -0.118 0.000 1.148 36 V CA -1.180 61.059 62.300 -0.102 0.000 1.042 36 V CB 2.361 34.259 31.823 0.125 0.000 1.101 36 V HN 0.591 nan 8.190 nan 0.000 0.448 37 L N 1.341 122.426 121.223 -0.230 0.000 2.362 37 L HA 0.777 5.119 4.340 0.003 0.000 0.271 37 L C -1.065 175.560 176.870 -0.408 0.000 1.002 37 L CA -0.891 53.750 54.840 -0.332 0.000 0.818 37 L CB 2.174 43.900 42.059 -0.555 0.000 1.298 37 L HN 0.535 nan 8.230 nan 0.000 0.420 38 V N 1.250 120.959 119.914 -0.343 0.000 2.444 38 V HA 0.516 4.638 4.120 0.003 0.000 0.294 38 V C -0.420 175.433 176.094 -0.401 0.000 1.022 38 V CA -0.478 61.575 62.300 -0.411 0.000 0.850 38 V CB 1.593 33.248 31.823 -0.281 0.000 0.992 38 V HN 0.879 nan 8.190 nan 0.000 0.426 39 C N 6.049 125.019 119.300 -0.550 0.000 2.802 39 C HA 0.697 5.159 4.460 0.003 0.000 0.307 39 C C -2.623 172.317 174.990 -0.083 0.000 1.222 39 C CA -1.499 57.316 59.018 -0.338 0.000 1.580 39 C CB 2.474 29.849 27.740 -0.608 0.000 2.119 39 C HN 0.608 nan 8.230 nan 0.000 0.479 40 P HA 0.246 nan 4.420 nan 0.000 0.276 40 P C 0.335 177.921 177.300 0.478 0.000 1.244 40 P CA -0.101 63.153 63.100 0.256 0.000 0.801 40 P CB 0.834 32.671 31.700 0.228 0.000 1.006 41 L N -0.047 121.408 121.223 0.387 0.000 2.141 41 L HA -0.028 4.314 4.340 0.003 0.000 0.209 41 L C 1.786 178.825 176.870 0.281 0.000 1.094 41 L CA 1.099 56.151 54.840 0.354 0.000 0.763 41 L CB -0.344 41.815 42.059 0.167 0.000 0.908 41 L HN 0.385 nan 8.230 nan 0.000 0.437 42 R N 1.981 122.593 120.500 0.187 0.000 2.316 42 R HA 0.118 4.460 4.340 0.003 0.000 0.314 42 R C -2.221 174.058 176.300 -0.034 0.000 1.069 42 R CA -1.647 54.496 56.100 0.071 0.000 0.959 42 R CB 0.684 31.002 30.300 0.030 0.000 0.987 42 R HN -0.143 nan 8.270 nan 0.000 0.446 43 P HA 0.020 nan 4.420 nan 0.000 0.260 43 P C -0.585 176.445 177.300 -0.450 0.000 1.651 43 P CA -0.132 62.575 63.100 -0.655 0.000 1.139 43 P CB 0.520 32.061 31.700 -0.265 0.000 1.756 44 V N 0.824 120.490 119.914 -0.412 0.000 2.732 44 V HA 0.397 4.519 4.120 0.003 0.000 0.310 44 V C 1.286 177.270 176.094 -0.184 0.000 1.053 44 V CA -0.522 61.654 62.300 -0.206 0.000 0.957 44 V CB 2.303 34.058 31.823 -0.114 0.000 1.018 44 V HN 0.338 nan 8.190 nan 0.000 0.452 45 E N 2.016 122.142 120.200 -0.124 0.000 2.086 45 E HA 0.092 4.444 4.350 0.003 0.000 0.190 45 E C 0.389 176.955 176.600 -0.056 0.000 0.975 45 E CA 0.171 56.526 56.400 -0.075 0.000 0.813 45 E CB 0.398 30.063 29.700 -0.059 0.000 0.768 45 E HN 0.671 nan 8.360 nan 0.000 0.457 46 R N 0.048 120.464 120.500 -0.140 0.000 2.589 46 R HA 0.121 4.463 4.340 0.003 0.000 0.293 46 R C 0.556 176.759 176.300 -0.161 0.000 0.963 46 R CA -0.490 55.497 56.100 -0.188 0.000 0.905 46 R CB 0.631 30.684 30.300 -0.412 0.000 1.144 46 R HN 0.124 nan 8.270 nan 0.000 0.459 47 F N 3.767 123.627 119.950 -0.150 0.000 2.154 47 F HA -0.235 4.294 4.527 0.002 0.000 0.301 47 F C 2.306 178.081 175.800 -0.042 0.000 1.087 47 F CA 2.081 60.057 58.000 -0.040 0.000 1.274 47 F CB -0.148 38.882 39.000 0.050 0.000 1.009 47 F HN 0.665 nan 8.300 nan 0.000 0.485 48 H N -1.966 117.089 119.070 -0.024 0.000 2.521 48 H HA -0.078 4.480 4.556 0.002 0.000 0.286 48 H C 1.019 176.279 175.328 -0.115 0.000 1.034 48 H CA 1.131 57.093 56.048 -0.143 0.000 1.278 48 H CB -0.642 29.086 29.762 -0.057 0.000 1.386 48 H HN 0.247 nan 8.280 nan 0.000 0.567 49 D N 1.420 121.660 120.400 -0.266 0.000 2.269 49 D HA 0.050 4.692 4.640 0.003 0.000 0.208 49 D C 0.941 177.200 176.300 -0.067 0.000 0.963 49 D CA 0.200 54.134 54.000 -0.110 0.000 0.864 49 D CB 0.248 40.950 40.800 -0.163 0.000 0.936 49 D HN 0.369 nan 8.370 nan 0.000 0.505 50 L N 1.575 122.743 121.223 -0.092 0.000 2.426 50 L HA 0.167 4.508 4.340 0.003 0.000 0.271 50 L C 1.077 177.907 176.870 -0.068 0.000 1.169 50 L CA -0.198 54.611 54.840 -0.053 0.000 0.836 50 L CB 0.696 42.748 42.059 -0.011 0.000 1.112 50 L HN -0.246 nan 8.230 nan 0.000 0.465 51 R N 2.988 123.473 120.500 -0.025 0.000 2.637 51 R HA 0.133 4.475 4.340 0.003 0.000 0.269 51 R C -1.567 174.721 176.300 -0.020 0.000 1.089 51 R CA -1.490 54.597 56.100 -0.022 0.000 1.177 51 R CB 0.084 30.382 30.300 -0.003 0.000 1.091 51 R HN 0.359 nan 8.270 nan 0.000 0.540 52 P HA -0.218 nan 4.420 nan 0.000 0.215 52 P C 0.593 177.908 177.300 0.025 0.000 1.153 52 P CA 1.468 64.564 63.100 -0.008 0.000 0.853 52 P CB 0.072 31.767 31.700 -0.009 0.000 0.788 53 D N 0.146 120.561 120.400 0.025 0.000 2.117 53 D HA -0.205 4.437 4.640 0.003 0.000 0.197 53 D C 1.555 177.888 176.300 0.055 0.000 0.987 53 D CA 1.449 55.471 54.000 0.037 0.000 0.829 53 D CB -1.073 39.743 40.800 0.028 0.000 0.961 53 D HN 0.259 nan 8.370 nan 0.000 0.460 54 E N 0.203 120.436 120.200 0.055 0.000 2.150 54 E HA -0.065 4.287 4.350 0.003 0.000 0.193 54 E C 2.399 179.075 176.600 0.128 0.000 0.985 54 E CA 0.552 56.999 56.400 0.078 0.000 0.814 54 E CB 0.154 29.897 29.700 0.070 0.000 0.752 54 E HN 0.146 nan 8.360 nan 0.000 0.466 55 V N 1.380 121.376 119.914 0.138 0.000 2.307 55 V HA -0.263 3.859 4.120 0.003 0.000 0.245 55 V C 2.326 178.604 176.094 0.307 0.000 1.045 55 V CA 1.869 64.332 62.300 0.271 0.000 1.024 55 V CB -0.651 31.259 31.823 0.145 0.000 0.651 55 V HN 0.316 nan 8.190 nan 0.000 0.449 56 A N -0.442 122.484 122.820 0.176 0.000 1.877 56 A HA -0.294 4.028 4.320 0.003 0.000 0.216 56 A C 2.216 179.883 177.584 0.137 0.000 1.186 56 A CA 2.022 54.149 52.037 0.150 0.000 0.620 56 A CB -0.687 18.366 19.000 0.089 0.000 0.822 56 A HN 0.576 nan 8.150 nan 0.000 0.443 57 D N -0.425 120.035 120.400 0.100 0.000 2.097 57 D HA -0.147 4.494 4.640 0.003 0.000 0.195 57 D C 1.929 178.244 176.300 0.025 0.000 0.989 57 D CA 1.549 55.586 54.000 0.061 0.000 0.827 57 D CB -0.123 40.707 40.800 0.049 0.000 0.966 57 D HN 0.250 nan 8.370 nan 0.000 0.456 58 L N 0.157 121.389 121.223 0.015 0.000 2.013 58 L HA -0.191 4.151 4.340 0.003 0.000 0.212 58 L C 2.124 178.792 176.870 -0.337 0.000 1.073 58 L CA 1.726 56.466 54.840 -0.167 0.000 0.753 58 L CB -0.952 40.986 42.059 -0.200 0.000 0.890 58 L HN -0.008 nan 8.230 nan 0.000 0.432 59 F N -0.963 119.008 119.950 0.036 0.000 2.416 59 F HA -0.024 4.504 4.527 0.003 0.000 0.296 59 F C 2.522 178.313 175.800 -0.015 0.000 1.099 59 F CA 0.804 58.799 58.000 -0.008 0.000 1.427 59 F CB -0.410 38.583 39.000 -0.011 0.000 1.079 59 F HN 0.146 nan 8.300 nan 0.000 0.536 60 Q N -0.484 119.386 119.800 0.117 0.000 2.167 60 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 60 Q C 2.071 178.102 176.000 0.051 0.000 0.970 60 Q CA 1.891 57.741 55.803 0.080 0.000 0.855 60 Q CB -0.353 28.427 28.738 0.071 0.000 0.911 60 Q HN 0.286 nan 8.270 nan 0.000 0.438 61 T N 0.039 114.595 114.554 0.004 0.000 2.777 61 T HA -0.112 4.239 4.350 0.003 0.000 0.266 61 T C 1.888 176.582 174.700 -0.009 0.000 1.040 61 T CA 1.594 63.676 62.100 -0.030 0.000 1.141 61 T CB -0.319 68.488 68.868 -0.102 0.000 0.868 61 T HN 0.296 nan 8.240 nan 0.000 0.444 62 T N 1.917 116.444 114.554 -0.045 0.000 2.788 62 T HA -0.140 4.212 4.350 0.003 0.000 0.268 62 T C 2.023 176.824 174.700 0.169 0.000 1.044 62 T CA 1.203 63.321 62.100 0.029 0.000 1.139 62 T CB -0.237 68.573 68.868 -0.096 0.000 0.867 62 T HN 0.429 nan 8.240 nan 0.000 0.454 63 Q N 0.705 120.564 119.800 0.098 0.000 2.050 63 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 63 Q C 2.476 178.590 176.000 0.190 0.000 0.980 63 Q CA 1.348 57.220 55.803 0.115 0.000 0.840 63 Q CB -0.018 28.758 28.738 0.064 0.000 0.898 63 Q HN 0.462 nan 8.270 nan 0.000 0.424 64 R N -0.514 120.100 120.500 0.190 0.000 2.081 64 R HA -0.120 4.222 4.340 0.003 0.000 0.235 64 R C 2.381 178.913 176.300 0.387 0.000 1.131 64 R CA 1.523 57.787 56.100 0.273 0.000 0.960 64 R CB -0.338 30.151 30.300 0.316 0.000 0.856 64 R HN 0.149 nan 8.270 nan 0.000 0.436 65 V N 0.297 120.434 119.914 0.371 0.000 2.295 65 V HA -0.170 3.951 4.120 0.003 0.000 0.246 65 V C 2.401 178.683 176.094 0.313 0.000 1.049 65 V CA 2.149 64.716 62.300 0.445 0.000 1.024 65 V CB -0.959 31.044 31.823 0.300 0.000 0.648 65 V HN 0.574 nan 8.190 nan 0.000 0.447 66 G N -0.556 108.431 108.800 0.311 0.000 2.440 66 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 66 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 66 G C 1.703 176.696 174.900 0.155 0.000 1.154 66 G CA 1.634 46.884 45.100 0.250 0.000 0.767 66 G HN 0.460 nan 8.290 nan 0.000 0.552 67 T N 0.622 115.276 114.554 0.166 0.000 2.708 67 T HA -0.114 4.238 4.350 0.003 0.000 0.266 67 T C 2.543 177.227 174.700 -0.027 0.000 1.037 67 T CA 1.277 63.423 62.100 0.076 0.000 1.146 67 T CB -0.273 68.645 68.868 0.083 0.000 0.865 67 T HN 0.060 nan 8.240 nan 0.000 0.435 68 V N 2.038 121.920 119.914 -0.053 0.000 2.237 68 V HA -0.170 3.952 4.120 0.003 0.000 0.245 68 V C 2.842 178.761 176.094 -0.291 0.000 1.046 68 V CA 1.976 64.095 62.300 -0.302 0.000 1.007 68 V CB -0.896 30.705 31.823 -0.370 0.000 0.638 68 V HN 0.533 nan 8.190 nan 0.000 0.445 69 V N -1.098 118.782 119.914 -0.057 0.000 2.490 69 V HA -0.267 3.855 4.120 0.003 0.000 0.250 69 V C 2.231 178.393 176.094 0.113 0.000 1.061 69 V CA 2.432 64.793 62.300 0.101 0.000 1.064 69 V CB -0.856 31.052 31.823 0.142 0.000 0.670 69 V HN 0.679 nan 8.190 nan 0.000 0.461 70 E N 0.738 120.942 120.200 0.007 0.000 2.077 70 E HA -0.272 4.080 4.350 0.003 0.000 0.193 70 E C 2.296 178.852 176.600 -0.074 0.000 0.989 70 E CA 1.696 58.089 56.400 -0.012 0.000 0.800 70 E CB -0.120 29.570 29.700 -0.015 0.000 0.746 70 E HN 0.714 nan 8.360 nan 0.000 0.452 71 K N -0.580 119.733 120.400 -0.146 0.000 1.973 71 K HA -0.236 4.085 4.320 0.003 0.000 0.212 71 K C 2.335 178.712 176.600 -0.371 0.000 1.047 71 K CA 1.818 57.963 56.287 -0.236 0.000 0.937 71 K CB -0.318 32.047 32.500 -0.226 0.000 0.721 71 K HN 0.154 nan 8.250 nan 0.000 0.440 72 H N -0.778 117.980 119.070 -0.520 0.000 2.352 72 H HA -0.127 4.430 4.556 0.003 0.000 0.299 72 H C 1.003 176.009 175.328 -0.536 0.000 1.097 72 H CA 2.200 57.891 56.048 -0.594 0.000 1.311 72 H CB -0.060 29.192 29.762 -0.849 0.000 1.377 72 H HN 0.177 nan 8.280 nan 0.000 0.504 73 F N -0.539 119.287 119.950 -0.206 0.000 2.692 73 F HA 0.159 4.688 4.527 0.004 0.000 0.303 73 F C 0.226 176.044 175.800 0.030 0.000 1.114 73 F CA 0.332 58.276 58.000 -0.093 0.000 1.361 73 F CB -0.307 38.660 39.000 -0.055 0.000 1.063 73 F HN 0.216 nan 8.300 nan 0.000 0.550 74 H N -1.104 117.947 119.070 -0.032 0.000 2.770 74 H HA -0.134 4.424 4.556 0.003 0.000 0.309 74 H C 1.032 176.363 175.328 0.005 0.000 1.206 74 H CA 0.103 56.136 56.048 -0.024 0.000 1.147 74 H CB -1.475 28.260 29.762 -0.045 0.000 1.422 74 H HN 0.391 nan 8.280 nan 0.000 0.420 75 G N -0.481 108.354 108.800 0.058 0.000 2.504 75 G HA2 0.445 4.407 3.960 0.003 0.000 0.288 75 G HA3 0.445 4.407 3.960 0.003 0.000 0.288 75 G C 0.976 175.885 174.900 0.015 0.000 1.182 75 G CA -0.060 45.061 45.100 0.035 0.000 0.894 75 G HN 0.414 nan 8.290 nan 0.000 0.521 76 T N -3.298 111.262 114.554 0.010 0.000 3.043 76 T HA 0.521 4.872 4.350 0.003 0.000 0.272 76 T C 0.605 175.310 174.700 0.008 0.000 0.990 76 T CA 0.112 62.218 62.100 0.010 0.000 0.897 76 T CB 0.267 69.144 68.868 0.014 0.000 1.111 76 T HN 0.454 nan 8.240 nan 0.000 0.529 77 S N -0.240 115.459 115.700 -0.001 0.000 2.703 77 S HA 0.775 5.247 4.470 0.003 0.000 0.273 77 S C -2.048 172.529 174.600 -0.038 0.000 1.178 77 S CA -0.936 57.264 58.200 0.000 0.000 0.838 77 S CB 1.354 64.555 63.200 0.002 0.000 1.178 77 S HN 0.321 nan 8.310 nan 0.000 0.494 78 L N 0.951 122.142 121.223 -0.054 0.000 2.472 78 L HA 0.581 4.923 4.340 0.003 0.000 0.260 78 L C -1.066 175.679 176.870 -0.208 0.000 0.963 78 L CA -0.434 54.280 54.840 -0.210 0.000 0.829 78 L CB 2.641 44.488 42.059 -0.353 0.000 1.348 78 L HN 0.567 nan 8.230 nan 0.000 0.408 79 T N 1.922 116.298 114.554 -0.296 0.000 2.779 79 T HA 0.637 4.989 4.350 0.003 0.000 0.280 79 T C -0.961 173.588 174.700 -0.251 0.000 0.987 79 T CA -0.189 61.818 62.100 -0.155 0.000 0.966 79 T CB 0.516 69.311 68.868 -0.123 0.000 0.933 79 T HN 0.118 nan 8.240 nan 0.000 0.442 80 F N 1.854 121.824 119.950 0.035 0.000 2.449 80 F HA 0.637 5.166 4.527 0.002 0.000 0.342 80 F C 0.779 176.615 175.800 0.059 0.000 1.127 80 F CA -0.507 57.533 58.000 0.067 0.000 0.975 80 F CB 1.862 40.918 39.000 0.093 0.000 1.146 80 F HN 0.470 nan 8.300 nan 0.000 0.444 84 D N 1.589 121.992 120.400 0.004 0.000 2.517 84 D HA 0.467 5.109 4.640 0.003 0.000 0.220 84 D C 0.342 176.676 176.300 0.056 0.000 1.158 84 D CA 1.248 55.269 54.000 0.034 0.000 0.992 84 D CB 0.179 41.021 40.800 0.069 0.000 1.058 84 D HN 0.707 nan 8.370 nan 0.000 0.516 85 G N 3.315 112.143 108.800 0.046 0.000 2.406 85 G HA2 -0.136 3.825 3.960 0.003 0.000 0.680 85 G HA3 -0.136 3.825 3.960 0.003 0.000 0.680 85 G C -2.179 172.749 174.900 0.047 0.000 1.338 85 G CA -0.723 44.408 45.100 0.052 0.000 0.941 85 G HN 0.159 nan 8.290 nan 0.000 0.633 86 P HA -0.007 nan 4.420 nan 0.000 0.215 86 P C 1.337 178.659 177.300 0.038 0.000 1.153 86 P CA 1.615 64.740 63.100 0.041 0.000 0.853 86 P CB 0.160 31.882 31.700 0.037 0.000 0.788 87 E N -1.135 119.087 120.200 0.037 0.000 2.511 87 E HA 0.086 4.438 4.350 0.003 0.000 0.196 87 E C 1.629 178.247 176.600 0.030 0.000 1.066 87 E CA 0.498 56.917 56.400 0.031 0.000 0.871 87 E CB -0.701 29.017 29.700 0.029 0.000 0.863 87 E HN 0.187 nan 8.360 nan 0.000 0.520 88 A N -0.678 122.162 122.820 0.033 0.000 2.348 88 A HA 0.514 4.836 4.320 0.003 0.000 0.224 88 A C 1.601 179.202 177.584 0.029 0.000 1.227 88 A CA 0.490 52.544 52.037 0.029 0.000 0.885 88 A CB 0.041 19.060 19.000 0.031 0.000 0.933 88 A HN 0.232 nan 8.150 nan 0.000 0.506 89 G N -0.825 107.997 108.800 0.037 0.000 2.159 89 G HA2 -0.247 3.715 3.960 0.003 0.000 0.227 89 G HA3 -0.247 3.715 3.960 0.003 0.000 0.227 89 G C 0.168 175.111 174.900 0.073 0.000 0.986 89 G CA 0.199 45.326 45.100 0.046 0.000 0.651 89 G HN 0.726 nan 8.290 nan 0.000 0.523 90 Q N 1.132 120.977 119.800 0.074 0.000 2.247 90 Q HA 0.380 4.722 4.340 0.003 0.000 0.288 90 Q C 1.822 177.888 176.000 0.110 0.000 1.079 90 Q CA 1.146 57.010 55.803 0.102 0.000 0.932 90 Q CB 0.468 29.248 28.738 0.071 0.000 1.133 90 Q HN 0.600 nan 8.270 nan 0.000 0.377 91 T N 0.012 114.660 114.554 0.156 0.000 2.988 91 T HA 0.052 4.404 4.350 0.003 0.000 0.240 91 T C 0.700 175.458 174.700 0.096 0.000 1.014 91 T CA 0.386 62.561 62.100 0.125 0.000 1.155 91 T CB 0.083 69.036 68.868 0.142 0.000 0.872 91 T HN 0.387 nan 8.240 nan 0.000 0.440 92 V N 3.046 123.023 119.914 0.106 0.000 2.432 92 V HA 0.398 4.519 4.120 0.003 0.000 0.271 92 V C -0.119 175.942 176.094 -0.056 0.000 1.046 92 V CA -0.948 61.306 62.300 -0.077 0.000 0.945 92 V CB 0.535 32.127 31.823 -0.384 0.000 0.992 92 V HN 0.395 nan 8.190 nan 0.000 0.471 93 K N 6.509 126.861 120.400 -0.079 0.000 2.686 93 K HA 0.197 4.519 4.320 0.003 0.000 0.244 93 K C -0.347 176.227 176.600 -0.044 0.000 1.262 93 K CA 0.099 56.361 56.287 -0.041 0.000 1.199 93 K CB -0.521 31.952 32.500 -0.043 0.000 1.428 93 K HN 0.721 nan 8.250 nan 0.000 0.247 94 H N -0.075 118.930 119.070 -0.109 0.000 2.947 94 H HA 0.149 4.706 4.556 0.003 0.000 0.354 94 H C -0.975 174.434 175.328 0.136 0.000 1.085 94 H CA -0.767 55.247 56.048 -0.057 0.000 1.253 94 H CB 1.233 30.836 29.762 -0.264 0.000 1.757 94 H HN -0.110 nan 8.280 nan 0.000 0.523 95 V N 7.476 127.608 119.914 0.363 0.000 2.599 95 V HA 0.124 4.246 4.120 0.003 0.000 0.300 95 V C 0.399 176.702 176.094 0.348 0.000 1.034 95 V CA 0.586 63.043 62.300 0.262 0.000 1.115 95 V CB 0.014 31.978 31.823 0.236 0.000 0.934 95 V HN 0.809 nan 8.190 nan 0.000 0.485 96 H N 2.349 121.463 119.070 0.073 0.000 3.079 96 H HA 0.568 5.126 4.556 0.003 0.000 0.356 96 H C -1.718 173.529 175.328 -0.135 0.000 1.221 96 H CA -0.969 55.046 56.048 -0.055 0.000 1.185 96 H CB 1.371 31.123 29.762 -0.016 0.000 1.882 96 H HN 0.275 nan 8.280 nan 0.000 0.543 97 V N 3.002 122.831 119.914 -0.142 0.000 2.394 97 V HA 0.190 4.312 4.120 0.003 0.000 0.282 97 V C 0.352 176.419 176.094 -0.045 0.000 1.031 97 V CA -0.660 61.585 62.300 -0.091 0.000 0.881 97 V CB 0.996 32.762 31.823 -0.095 0.000 0.982 97 V HN 0.701 nan 8.190 nan 0.000 0.451 98 H N 3.171 122.316 119.070 0.124 0.000 2.580 98 H HA 0.447 5.005 4.556 0.003 0.000 0.322 98 H C -0.708 174.681 175.328 0.102 0.000 1.082 98 H CA -0.213 55.945 56.048 0.184 0.000 1.383 98 H CB 1.945 31.822 29.762 0.192 0.000 1.450 98 H HN 0.396 nan 8.280 nan 0.000 0.505 99 V N 6.079 126.095 119.914 0.171 0.000 2.409 99 V HA 0.212 4.334 4.120 0.003 0.000 0.291 99 V C -0.354 175.693 176.094 -0.079 0.000 1.020 99 V CA -0.667 61.592 62.300 -0.069 0.000 0.848 99 V CB 1.461 33.273 31.823 -0.019 0.000 0.990 99 V HN 0.445 nan 8.190 nan 0.000 0.430 100 L N 7.618 128.696 121.223 -0.241 0.000 2.372 100 L HA 0.554 4.896 4.340 0.003 0.000 0.274 100 L C -2.654 174.084 176.870 -0.220 0.000 0.988 100 L CA -1.409 53.308 54.840 -0.205 0.000 0.833 100 L CB 2.101 44.012 42.059 -0.246 0.000 1.236 100 L HN 0.393 nan 8.230 nan 0.000 0.410 101 P HA 0.241 nan 4.420 nan 0.000 0.271 101 P C -0.870 176.372 177.300 -0.096 0.000 1.216 101 P CA -0.344 62.688 63.100 -0.114 0.000 0.771 101 P CB 0.624 32.296 31.700 -0.047 0.000 0.864 102 R N 3.022 123.478 120.500 -0.074 0.000 2.637 102 R HA 0.541 4.883 4.340 0.003 0.000 0.291 102 R C 0.070 176.356 176.300 -0.023 0.000 0.963 102 R CA -0.682 55.385 56.100 -0.055 0.000 0.901 102 R CB 1.883 32.149 30.300 -0.058 0.000 1.160 102 R HN 0.472 nan 8.270 nan 0.000 0.457 103 K N 0.535 120.925 120.400 -0.017 0.000 2.400 103 K HA 0.607 4.929 4.320 0.003 0.000 0.246 103 K C -0.665 175.931 176.600 -0.007 0.000 0.995 103 K CA -0.959 55.327 56.287 -0.002 0.000 0.840 103 K CB 2.417 34.922 32.500 0.007 0.000 1.293 103 K HN 0.643 nan 8.250 nan 0.000 0.445 104 A N 0.477 123.296 122.820 -0.002 0.000 2.520 104 A HA 0.397 4.719 4.320 0.003 0.000 0.245 104 A C 1.028 178.608 177.584 -0.007 0.000 1.072 104 A CA 1.010 53.045 52.037 -0.004 0.000 0.761 104 A CB -0.968 18.031 19.000 -0.000 0.000 1.004 104 A HN 0.926 nan 8.150 nan 0.000 0.499 105 G N 2.590 111.384 108.800 -0.009 0.000 2.198 105 G HA2 -0.228 3.734 3.960 0.003 0.000 0.260 105 G HA3 -0.228 3.734 3.960 0.003 0.000 0.260 105 G C -0.085 174.806 174.900 -0.014 0.000 1.025 105 G CA 0.597 45.690 45.100 -0.011 0.000 0.769 105 G HN 1.307 nan 8.290 nan 0.000 0.507 128 S N -1.054 114.725 115.700 0.132 0.000 2.575 128 S HA 0.150 4.622 4.470 0.003 0.000 0.215 128 S C 0.385 175.034 174.600 0.082 0.000 0.966 128 S CA 0.253 58.503 58.200 0.083 0.000 0.911 128 S CB -0.664 62.564 63.200 0.046 0.000 0.780 128 S HN 0.718 nan 8.310 nan 0.000 0.514 129 W N 4.818 126.120 121.300 0.004 0.000 2.391 129 W HA 0.200 4.861 4.660 0.002 0.000 0.339 129 W C 0.474 176.996 176.519 0.004 0.000 1.252 129 W CA 0.148 57.494 57.345 0.002 0.000 1.304 129 W CB 0.487 29.948 29.460 0.002 0.000 1.179 129 W HN 0.321 nan 8.180 nan 0.000 0.567 130 R N 3.900 123.634 120.500 -1.277 0.000 2.764 130 R HA 0.545 4.887 4.340 0.003 0.000 0.270 130 R C -0.660 174.636 176.300 -1.674 0.000 1.014 130 R CA -0.516 54.910 56.100 -1.123 0.000 0.904 130 R CB 0.547 30.576 30.300 -0.453 0.000 1.236 130 R HN 0.557 nan 8.270 nan 0.000 0.466 131 S N -0.277 114.865 115.700 -0.930 0.000 2.593 131 S HA 0.065 4.537 4.470 0.003 0.000 0.269 131 S C 0.825 175.254 174.600 -0.286 0.000 1.334 131 S CA -0.388 57.542 58.200 -0.450 0.000 1.015 131 S CB 1.047 64.195 63.200 -0.086 0.000 0.912 131 S HN 0.700 nan 8.310 nan 0.000 0.541 132 E N 0.555 120.674 120.200 -0.135 0.000 2.160 132 E HA -0.215 4.137 4.350 0.003 0.000 0.195 132 E C 1.913 178.471 176.600 -0.069 0.000 0.991 132 E CA 1.377 57.722 56.400 -0.092 0.000 0.810 132 E CB -0.103 29.581 29.700 -0.026 0.000 0.742 132 E HN 0.900 nan 8.360 nan 0.000 0.466 133 E N 1.221 121.392 120.200 -0.049 0.000 2.106 133 E HA -0.150 4.202 4.350 0.003 0.000 0.192 133 E C 0.955 177.531 176.600 -0.040 0.000 0.984 133 E CA 0.486 56.870 56.400 -0.028 0.000 0.806 133 E CB 0.204 29.900 29.700 -0.006 0.000 0.750 133 E HN 0.155 nan 8.360 nan 0.000 0.458 137 A N 0.549 123.365 122.820 -0.006 0.000 1.898 137 A HA -0.091 4.231 4.320 0.003 0.000 0.216 137 A C 1.805 179.389 177.584 -0.000 0.000 1.181 137 A CA 2.124 54.160 52.037 -0.001 0.000 0.620 137 A CB -0.545 18.456 19.000 0.001 0.000 0.819 137 A HN 0.650 nan 8.150 nan 0.000 0.442 138 E N -0.202 120.002 120.200 0.006 0.000 2.077 138 E HA -0.142 4.210 4.350 0.003 0.000 0.193 138 E C 2.116 178.691 176.600 -0.042 0.000 0.989 138 E CA 1.052 57.462 56.400 0.016 0.000 0.800 138 E CB -0.239 29.498 29.700 0.061 0.000 0.746 138 E HN 0.549 nan 8.360 nan 0.000 0.452 139 A N 0.925 123.741 122.820 -0.008 0.000 1.930 139 A HA -0.059 4.263 4.320 0.003 0.000 0.217 139 A C 2.330 179.941 177.584 0.044 0.000 1.175 139 A CA 1.595 53.657 52.037 0.040 0.000 0.627 139 A CB -0.593 18.481 19.000 0.124 0.000 0.815 139 A HN 0.399 nan 8.150 nan 0.000 0.443 140 A N -0.118 122.714 122.820 0.020 0.000 1.930 140 A HA 0.214 4.536 4.320 0.003 0.000 0.217 140 A C 2.477 180.049 177.584 -0.020 0.000 1.175 140 A CA 1.856 53.903 52.037 0.018 0.000 0.627 140 A CB -0.923 18.083 19.000 0.009 0.000 0.815 140 A HN 0.973 nan 8.150 nan 0.000 0.443 141 A N 0.040 122.817 122.820 -0.073 0.000 1.877 141 A HA -0.078 4.244 4.320 0.003 0.000 0.216 141 A C 2.151 179.639 177.584 -0.160 0.000 1.186 141 A CA 1.554 53.498 52.037 -0.154 0.000 0.620 141 A CB -0.682 18.174 19.000 -0.240 0.000 0.822 141 A HN 0.474 nan 8.150 nan 0.000 0.443 142 L N -1.020 120.083 121.223 -0.199 0.000 2.083 142 L HA -0.200 4.142 4.340 0.003 0.000 0.209 142 L C 2.805 179.820 176.870 0.243 0.000 1.083 142 L CA 1.411 56.179 54.840 -0.121 0.000 0.752 142 L CB -0.535 41.163 42.059 -0.602 0.000 0.899 142 L HN 0.368 nan 8.230 nan 0.000 0.433 143 R N -0.448 120.202 120.500 0.250 0.000 2.127 143 R HA -0.128 4.214 4.340 0.003 0.000 0.238 143 R C 2.235 178.665 176.300 0.217 0.000 1.134 143 R CA 1.097 57.406 56.100 0.349 0.000 0.975 143 R CB -0.605 29.824 30.300 0.213 0.000 0.865 143 R HN 0.196 nan 8.270 nan 0.000 0.447 144 V N 0.423 120.358 119.914 0.036 0.000 2.380 144 V HA -0.279 3.842 4.120 0.003 0.000 0.251 144 V C 1.649 177.613 176.094 -0.216 0.000 1.063 144 V CA 1.761 63.981 62.300 -0.133 0.000 1.055 144 V CB -0.579 31.068 31.823 -0.295 0.000 0.657 144 V HN 0.300 nan 8.190 nan 0.000 0.455 145 Y N -1.678 118.488 120.300 -0.223 0.000 2.509 145 Y HA -0.020 4.532 4.550 0.004 0.000 0.293 145 Y C 1.819 177.417 175.900 -0.503 0.000 1.133 145 Y CA 0.939 58.792 58.100 -0.411 0.000 1.283 145 Y CB -0.316 37.775 38.460 -0.614 0.000 1.001 145 Y HN 0.269 nan 8.280 nan 0.000 0.555 146 F N -0.776 119.267 119.950 0.155 0.000 2.695 146 F HA 0.159 4.688 4.527 0.003 0.000 0.303 146 F C 1.094 176.934 175.800 0.067 0.000 1.091 146 F CA -0.759 57.311 58.000 0.116 0.000 1.300 146 F CB -0.448 38.632 39.000 0.133 0.000 1.071 146 F HN -0.092 nan 8.300 nan 0.000 0.578 147 Q N 0.000 119.883 119.800 0.138 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 147 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481