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 1q9u_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMFHYTVDVS TGMNETIERL EESLKQEGFG VLWQFSVTEK LQEKGLDFST DATA SEQUENCE PMVILEVXNP QEAARVLNEN LLVGYFLPXK LVVYQENGTT KIGMPKPTML DATA SEQUENCE VGMMNDPALK EIAADIEKRL AACLDRCR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.051 52.037 0.023 0.000 0.836 0 A CB 0.000 19.022 19.000 0.036 0.000 0.831 1 M N 1.657 121.245 119.600 -0.019 0.000 2.246 1 M HA 0.355 4.836 4.480 0.002 0.000 0.350 1 M C 0.901 177.158 176.300 -0.071 0.000 1.406 1 M CA 0.031 55.274 55.300 -0.094 0.000 1.089 1 M CB 0.075 32.518 32.600 -0.261 0.000 1.782 1 M HN 0.820 nan 8.290 nan 0.000 0.457 2 F N 3.277 123.222 119.950 -0.008 0.000 2.558 2 F HA 0.125 4.653 4.527 0.002 0.000 0.298 2 F C 0.188 176.040 175.800 0.087 0.000 1.119 2 F CA 0.146 58.173 58.000 0.045 0.000 1.451 2 F CB -0.592 38.462 39.000 0.089 0.000 1.091 2 F HN 0.665 nan 8.300 nan 0.000 0.563 3 H N -2.776 115.848 119.070 -0.743 0.000 2.907 3 H HA 0.540 5.097 4.556 0.001 0.000 0.361 3 H C -2.023 173.188 175.328 -0.195 0.000 1.194 3 H CA -1.660 54.049 56.048 -0.566 0.000 1.152 3 H CB 0.962 30.119 29.762 -1.009 0.000 1.867 3 H HN 0.067 nan 8.280 nan 0.000 0.561 4 Y N 1.167 121.391 120.300 -0.126 0.000 2.331 4 Y HA 0.544 5.095 4.550 0.001 0.000 0.334 4 Y C -1.364 174.562 175.900 0.044 0.000 0.960 4 Y CA -0.590 57.453 58.100 -0.094 0.000 1.130 4 Y CB 1.940 40.356 38.460 -0.074 0.000 1.164 4 Y HN 0.960 nan 8.280 nan 0.000 0.458 5 T N 6.253 120.519 114.554 -0.480 0.000 2.893 5 T HA 0.622 4.973 4.350 0.002 0.000 0.293 5 T C -1.096 173.312 174.700 -0.486 0.000 1.027 5 T CA -0.672 61.239 62.100 -0.315 0.000 0.988 5 T CB 1.296 70.164 68.868 0.001 0.000 1.043 5 T HN 0.579 nan 8.240 nan 0.000 0.461 6 V N -0.484 119.217 119.914 -0.356 0.000 2.823 6 V HA 0.749 4.869 4.120 0.002 0.000 0.312 6 V C -1.043 174.937 176.094 -0.190 0.000 1.072 6 V CA -1.049 61.087 62.300 -0.274 0.000 0.937 6 V CB 2.140 33.834 31.823 -0.214 0.000 1.013 6 V HN 0.710 nan 8.190 nan 0.000 0.430 7 D N 2.317 122.625 120.400 -0.152 0.000 2.210 7 D HA 0.630 5.271 4.640 0.002 0.000 0.249 7 D C 0.025 176.259 176.300 -0.110 0.000 1.062 7 D CA 0.051 53.966 54.000 -0.141 0.000 0.891 7 D CB 2.175 42.907 40.800 -0.114 0.000 1.186 7 D HN 0.900 nan 8.370 nan 0.000 0.432 8 V N -1.120 118.728 119.914 -0.110 0.000 3.046 8 V HA 0.548 4.669 4.120 0.002 0.000 0.316 8 V C 0.932 176.982 176.094 -0.074 0.000 1.104 8 V CA -0.710 61.541 62.300 -0.081 0.000 1.006 8 V CB 1.684 33.461 31.823 -0.076 0.000 1.058 8 V HN 0.553 nan 8.190 nan 0.000 0.440 9 S N -0.209 115.458 115.700 -0.055 0.000 2.524 9 S HA 0.092 4.562 4.470 0.002 0.000 0.216 9 S C 0.913 175.485 174.600 -0.047 0.000 0.987 9 S CA 0.426 58.597 58.200 -0.049 0.000 0.909 9 S CB -0.661 62.517 63.200 -0.038 0.000 0.781 9 S HN 1.317 nan 8.310 nan 0.000 0.521 10 T N -0.042 114.484 114.554 -0.047 0.000 2.816 10 T HA 0.641 4.992 4.350 0.002 0.000 0.282 10 T C 0.792 175.462 174.700 -0.051 0.000 0.993 10 T CA -0.265 61.809 62.100 -0.043 0.000 0.994 10 T CB 0.827 69.673 68.868 -0.037 0.000 1.025 10 T HN 0.300 nan 8.240 nan 0.000 0.529 11 G N 0.200 108.974 108.800 -0.044 0.000 2.621 11 G HA2 0.379 4.340 3.960 0.002 0.000 0.271 11 G HA3 0.379 4.340 3.960 0.002 0.000 0.271 11 G C 1.033 175.904 174.900 -0.049 0.000 1.236 11 G CA -0.896 44.176 45.100 -0.047 0.000 0.958 11 G HN 0.664 nan 8.290 nan 0.000 0.512 12 M N 0.087 119.657 119.600 -0.050 0.000 2.082 12 M HA -0.142 4.339 4.480 0.002 0.000 0.258 12 M C 2.293 178.570 176.300 -0.038 0.000 1.071 12 M CA 1.683 56.955 55.300 -0.047 0.000 1.103 12 M CB -1.505 31.069 32.600 -0.045 0.000 1.307 12 M HN 0.671 nan 8.290 nan 0.000 0.409 13 N N -0.463 118.217 118.700 -0.033 0.000 2.120 13 N HA -0.210 4.531 4.740 0.002 0.000 0.188 13 N C 1.688 177.184 175.510 -0.023 0.000 1.024 13 N CA 1.079 54.112 53.050 -0.027 0.000 0.852 13 N CB -0.131 38.342 38.487 -0.023 0.000 1.003 13 N HN 0.268 nan 8.380 nan 0.000 0.424 14 E N 1.006 121.192 120.200 -0.024 0.000 2.077 14 E HA -0.116 4.235 4.350 0.002 0.000 0.193 14 E C 1.744 178.332 176.600 -0.021 0.000 0.989 14 E CA 1.467 57.855 56.400 -0.020 0.000 0.800 14 E CB -0.409 29.279 29.700 -0.021 0.000 0.746 14 E HN 0.167 nan 8.360 nan 0.000 0.452 15 T N 0.845 115.382 114.554 -0.029 0.000 2.665 15 T HA -0.160 4.190 4.350 0.002 0.000 0.268 15 T C 1.939 176.625 174.700 -0.022 0.000 1.035 15 T CA 1.690 63.772 62.100 -0.031 0.000 1.151 15 T CB -0.346 68.495 68.868 -0.046 0.000 0.862 15 T HN 0.176 nan 8.240 nan 0.000 0.438 16 I N 0.750 121.306 120.570 -0.022 0.000 2.286 16 I HA -0.162 4.009 4.170 0.002 0.000 0.248 16 I C 2.754 178.866 176.117 -0.007 0.000 1.115 16 I CA 1.337 62.627 61.300 -0.017 0.000 1.392 16 I CB -0.350 37.636 38.000 -0.024 0.000 1.065 16 I HN 0.355 nan 8.210 nan 0.000 0.418 17 E N 1.300 121.496 120.200 -0.007 0.000 2.051 17 E HA -0.230 4.121 4.350 0.002 0.000 0.192 17 E C 2.385 178.987 176.600 0.004 0.000 0.991 17 E CA 1.130 57.529 56.400 -0.000 0.000 0.799 17 E CB 0.073 29.771 29.700 -0.002 0.000 0.748 17 E HN 0.395 nan 8.360 nan 0.000 0.449 18 R N 0.045 120.545 120.500 -0.000 0.000 2.092 18 R HA -0.127 4.214 4.340 0.002 0.000 0.231 18 R C 2.571 178.876 176.300 0.009 0.000 1.119 18 R CA 1.040 57.141 56.100 0.003 0.000 0.970 18 R CB -0.341 29.957 30.300 -0.004 0.000 0.864 18 R HN 0.222 nan 8.270 nan 0.000 0.440 19 L N 1.647 122.873 121.223 0.005 0.000 2.056 19 L HA -0.133 4.208 4.340 0.002 0.000 0.207 19 L C 1.779 178.663 176.870 0.024 0.000 1.078 19 L CA 1.797 56.643 54.840 0.010 0.000 0.749 19 L CB -0.253 41.808 42.059 0.002 0.000 0.901 19 L HN 0.105 nan 8.230 nan 0.000 0.433 20 E N -0.689 119.526 120.200 0.025 0.000 2.085 20 E HA -0.224 4.127 4.350 0.002 0.000 0.194 20 E C 2.043 178.671 176.600 0.047 0.000 0.994 20 E CA 1.233 57.657 56.400 0.039 0.000 0.801 20 E CB -0.091 29.628 29.700 0.032 0.000 0.743 20 E HN 0.498 nan 8.360 nan 0.000 0.453 21 E N 0.406 120.628 120.200 0.036 0.000 2.047 21 E HA -0.130 4.221 4.350 0.002 0.000 0.191 21 E C 2.173 178.801 176.600 0.047 0.000 0.987 21 E CA 0.628 57.050 56.400 0.038 0.000 0.799 21 E CB -0.329 29.387 29.700 0.027 0.000 0.752 21 E HN 0.041 nan 8.360 nan 0.000 0.449 22 S N 0.348 116.074 115.700 0.043 0.000 2.370 22 S HA -0.116 4.355 4.470 0.002 0.000 0.226 22 S C 2.153 176.800 174.600 0.079 0.000 1.033 22 S CA 0.899 59.129 58.200 0.049 0.000 1.011 22 S CB -0.191 63.029 63.200 0.034 0.000 0.852 22 S HN 0.154 nan 8.310 nan 0.000 0.457 23 L N 0.894 122.169 121.223 0.087 0.000 2.017 23 L HA -0.123 4.218 4.340 0.002 0.000 0.208 23 L C 2.661 179.656 176.870 0.209 0.000 1.073 23 L CA 1.537 56.471 54.840 0.155 0.000 0.745 23 L CB -0.473 41.666 42.059 0.133 0.000 0.894 23 L HN 0.277 nan 8.230 nan 0.000 0.432 24 K N -0.513 119.967 120.400 0.133 0.000 2.063 24 K HA -0.210 4.111 4.320 0.002 0.000 0.208 24 K C 2.144 178.794 176.600 0.084 0.000 1.048 24 K CA 1.122 57.470 56.287 0.101 0.000 0.928 24 K CB -0.172 32.369 32.500 0.068 0.000 0.713 24 K HN 0.275 nan 8.250 nan 0.000 0.442 25 Q N 0.617 120.466 119.800 0.081 0.000 2.291 25 Q HA -0.121 4.220 4.340 0.002 0.000 0.206 25 Q C 1.104 177.151 176.000 0.078 0.000 0.976 25 Q CA 1.104 56.946 55.803 0.065 0.000 0.875 25 Q CB 0.166 28.937 28.738 0.056 0.000 0.927 25 Q HN 0.303 nan 8.270 nan 0.000 0.450 26 E N -0.969 119.313 120.200 0.137 0.000 2.465 26 E HA 0.161 4.512 4.350 0.002 0.000 0.195 26 E C 0.668 177.312 176.600 0.073 0.000 1.028 26 E CA 0.275 56.781 56.400 0.176 0.000 0.899 26 E CB 0.711 30.611 29.700 0.334 0.000 1.032 26 E HN 0.418 nan 8.360 nan 0.000 0.468 27 G N 1.216 110.022 108.800 0.010 0.000 2.143 27 G HA2 -0.281 3.679 3.960 0.002 0.000 0.249 27 G HA3 -0.281 3.679 3.960 0.002 0.000 0.249 27 G C -0.074 174.662 174.900 -0.273 0.000 0.981 27 G CA -0.124 44.888 45.100 -0.147 0.000 0.665 27 G HN 0.185 nan 8.290 nan 0.000 0.528 28 F N 1.260 121.229 119.950 0.033 0.000 2.404 28 F HA 0.610 5.138 4.527 0.001 0.000 0.354 28 F C 1.014 176.839 175.800 0.042 0.000 1.122 28 F CA -0.055 57.969 58.000 0.040 0.000 1.080 28 F CB 1.870 40.896 39.000 0.044 0.000 1.131 28 F HN 0.210 nan 8.300 nan 0.000 0.471 29 G N 2.183 111.094 108.800 0.184 0.000 2.400 29 G HA2 0.530 4.491 3.960 0.002 0.000 0.333 29 G HA3 0.530 4.491 3.960 0.002 0.000 0.333 29 G C -1.205 173.786 174.900 0.152 0.000 1.143 29 G CA -0.699 44.482 45.100 0.136 0.000 0.914 29 G HN 0.421 nan 8.290 nan 0.000 0.480 30 V N 3.102 123.091 119.914 0.125 0.000 2.427 30 V HA 0.092 4.213 4.120 0.002 0.000 0.268 30 V C 1.263 177.439 176.094 0.138 0.000 1.046 30 V CA -0.094 62.281 62.300 0.124 0.000 0.970 30 V CB 0.964 32.840 31.823 0.089 0.000 1.001 30 V HN 0.693 nan 8.190 nan 0.000 0.476 31 L N 3.861 125.187 121.223 0.173 0.000 2.209 31 L HA 0.199 4.540 4.340 0.002 0.000 0.207 31 L C 0.426 177.476 176.870 0.300 0.000 1.094 31 L CA 0.951 55.908 54.840 0.195 0.000 0.790 31 L CB 0.138 42.308 42.059 0.184 0.000 0.932 31 L HN 0.670 nan 8.230 nan 0.000 0.447 32 W N 0.328 121.670 121.300 0.071 0.000 3.275 32 W HA 0.397 5.058 4.660 0.002 0.000 0.306 32 W C -1.792 174.792 176.519 0.109 0.000 1.259 32 W CA -0.914 56.476 57.345 0.076 0.000 1.194 32 W CB 0.813 30.307 29.460 0.056 0.000 1.375 32 W HN 0.007 nan 8.180 nan 0.000 0.564 33 Q N 3.847 123.259 119.800 -0.645 0.000 2.435 33 Q HA 0.764 5.105 4.340 0.002 0.000 0.282 33 Q C -1.686 173.863 176.000 -0.751 0.000 1.020 33 Q CA -1.070 54.372 55.803 -0.602 0.000 0.820 33 Q CB 3.159 31.758 28.738 -0.231 0.000 1.436 33 Q HN 0.841 nan 8.270 nan 0.000 0.395 34 F N -1.361 118.131 119.950 -0.763 0.000 2.665 34 F HA 0.621 5.148 4.527 0.001 0.000 0.308 34 F C -1.516 174.130 175.800 -0.256 0.000 1.112 34 F CA -0.867 56.830 58.000 -0.506 0.000 0.972 34 F CB 2.009 40.659 39.000 -0.583 0.000 1.295 34 F HN 0.562 nan 8.300 nan 0.000 0.440 35 S N 2.891 118.318 115.700 -0.454 0.000 2.400 35 S HA 0.335 4.806 4.470 0.002 0.000 0.295 35 S C 0.732 174.975 174.600 -0.595 0.000 1.113 35 S CA -0.434 57.498 58.200 -0.446 0.000 1.064 35 S CB 0.724 63.826 63.200 -0.163 0.000 0.990 35 S HN 0.642 nan 8.310 nan 0.000 0.502 36 V N 5.521 124.969 119.914 -0.777 0.000 2.407 36 V HA -0.152 3.969 4.120 0.002 0.000 0.248 36 V C 2.557 178.630 176.094 -0.035 0.000 1.055 36 V CA 2.460 64.481 62.300 -0.464 0.000 1.049 36 V CB -1.387 30.243 31.823 -0.321 0.000 0.662 36 V HN 0.873 nan 8.190 nan 0.000 0.455 37 T N -0.351 114.244 114.554 0.069 0.000 2.652 37 T HA -0.237 4.114 4.350 0.002 0.000 0.267 37 T C 1.897 176.664 174.700 0.111 0.000 1.039 37 T CA 1.805 64.026 62.100 0.201 0.000 1.153 37 T CB -0.295 68.610 68.868 0.062 0.000 0.863 37 T HN 0.412 nan 8.240 nan 0.000 0.428 38 E N 0.822 121.046 120.200 0.039 0.000 2.085 38 E HA -0.109 4.242 4.350 0.002 0.000 0.194 38 E C 2.148 178.800 176.600 0.087 0.000 0.994 38 E CA 1.123 57.552 56.400 0.049 0.000 0.801 38 E CB -0.218 29.501 29.700 0.030 0.000 0.743 38 E HN 0.320 nan 8.360 nan 0.000 0.453 39 K N 0.447 120.919 120.400 0.120 0.000 2.032 39 K HA -0.094 4.227 4.320 0.002 0.000 0.209 39 K C 1.867 178.547 176.600 0.134 0.000 1.048 39 K CA 1.337 57.729 56.287 0.175 0.000 0.927 39 K CB -0.413 32.287 32.500 0.332 0.000 0.712 39 K HN 0.138 nan 8.250 nan 0.000 0.441 40 L N 0.316 121.617 121.223 0.130 0.000 2.056 40 L HA -0.151 4.190 4.340 0.002 0.000 0.207 40 L C 2.640 179.574 176.870 0.108 0.000 1.078 40 L CA 1.376 56.284 54.840 0.113 0.000 0.749 40 L CB -0.491 41.642 42.059 0.123 0.000 0.901 40 L HN 0.338 nan 8.230 nan 0.000 0.433 41 Q N -0.196 119.671 119.800 0.112 0.000 2.167 41 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 41 Q C 2.010 178.047 176.000 0.062 0.000 0.970 41 Q CA 1.219 57.071 55.803 0.080 0.000 0.855 41 Q CB -0.007 28.768 28.738 0.062 0.000 0.911 41 Q HN 0.478 nan 8.270 nan 0.000 0.438 42 E N 0.590 120.830 120.200 0.067 0.000 2.110 42 E HA -0.141 4.210 4.350 0.002 0.000 0.193 42 E C 1.407 178.038 176.600 0.052 0.000 0.988 42 E CA 0.771 57.205 56.400 0.057 0.000 0.804 42 E CB 0.317 30.058 29.700 0.067 0.000 0.745 42 E HN -0.008 nan 8.360 nan 0.000 0.458 43 K N -0.824 119.611 120.400 0.058 0.000 2.487 43 K HA 0.051 4.372 4.320 0.002 0.000 0.192 43 K C 0.866 177.491 176.600 0.042 0.000 1.027 43 K CA 0.776 57.091 56.287 0.048 0.000 1.054 43 K CB 0.714 33.244 32.500 0.050 0.000 0.824 43 K HN 0.301 nan 8.250 nan 0.000 0.510 44 G N 1.433 110.260 108.800 0.045 0.000 2.136 44 G HA2 -0.245 3.716 3.960 0.002 0.000 0.242 44 G HA3 -0.245 3.716 3.960 0.002 0.000 0.242 44 G C 0.095 175.022 174.900 0.044 0.000 0.989 44 G CA 0.071 45.194 45.100 0.040 0.000 0.682 44 G HN 0.209 nan 8.290 nan 0.000 0.522 45 L N -0.194 121.064 121.223 0.058 0.000 2.439 45 L HA 0.543 4.884 4.340 0.002 0.000 0.259 45 L C 0.416 177.339 176.870 0.089 0.000 1.129 45 L CA -0.751 54.128 54.840 0.065 0.000 0.803 45 L CB 0.831 42.928 42.059 0.063 0.000 1.161 45 L HN 0.138 nan 8.230 nan 0.000 0.462 46 D N 0.981 121.438 120.400 0.094 0.000 2.441 46 D HA 0.337 4.978 4.640 0.002 0.000 0.221 46 D C -1.371 175.050 176.300 0.201 0.000 1.156 46 D CA 0.056 54.120 54.000 0.107 0.000 0.896 46 D CB 0.101 40.944 40.800 0.071 0.000 1.028 46 D HN 0.261 nan 8.370 nan 0.000 0.509 47 F N 2.565 122.515 119.950 -0.000 0.000 2.689 47 F HA 0.273 4.800 4.527 0.001 0.000 0.332 47 F C -0.235 175.561 175.800 -0.008 0.000 1.209 47 F CA -0.765 57.232 58.000 -0.005 0.000 1.028 47 F CB 1.449 40.444 39.000 -0.007 0.000 1.291 47 F HN 0.179 nan 8.300 nan 0.000 0.500 48 S N 1.470 116.857 115.700 -0.522 0.000 2.730 48 S HA 0.233 4.704 4.470 0.002 0.000 0.244 48 S C 0.077 174.372 174.600 -0.510 0.000 1.022 48 S CA -0.247 57.715 58.200 -0.398 0.000 1.014 48 S CB 0.009 63.090 63.200 -0.197 0.000 0.963 48 S HN 0.460 nan 8.310 nan 0.000 0.540 49 T N 5.425 119.408 114.554 -0.951 0.000 2.749 49 T HA 0.412 4.763 4.350 0.002 0.000 0.295 49 T C -2.836 171.632 174.700 -0.387 0.000 0.936 49 T CA -1.211 60.540 62.100 -0.581 0.000 1.060 49 T CB 0.992 69.556 68.868 -0.507 0.000 0.904 49 T HN 0.113 nan 8.240 nan 0.000 0.500 50 P HA 0.277 nan 4.420 nan 0.000 0.267 50 P C -0.632 176.684 177.300 0.025 0.000 1.209 50 P CA -0.106 62.953 63.100 -0.069 0.000 0.763 50 P CB 0.352 32.018 31.700 -0.058 0.000 0.816 51 M N 3.446 123.068 119.600 0.037 0.000 2.294 51 M HA 0.390 4.871 4.480 0.002 0.000 0.280 51 M C -2.144 174.108 176.300 -0.080 0.000 1.085 51 M CA -0.633 54.702 55.300 0.058 0.000 0.969 51 M CB 1.712 34.391 32.600 0.130 0.000 1.770 51 M HN -0.068 nan 8.290 nan 0.000 0.485 52 V N 5.787 125.648 119.914 -0.089 0.000 2.588 52 V HA 0.587 4.708 4.120 0.002 0.000 0.304 52 V C -0.576 175.420 176.094 -0.164 0.000 1.042 52 V CA -0.567 61.616 62.300 -0.195 0.000 0.877 52 V CB 2.171 33.912 31.823 -0.136 0.000 0.996 52 V HN 0.799 nan 8.190 nan 0.000 0.425 53 I N 5.339 125.757 120.570 -0.254 0.000 2.377 53 I HA 0.488 4.659 4.170 0.002 0.000 0.293 53 I C -1.082 174.984 176.117 -0.086 0.000 0.987 53 I CA -0.545 60.690 61.300 -0.108 0.000 1.185 53 I CB 1.723 39.712 38.000 -0.017 0.000 1.341 53 I HN 0.361 nan 8.210 nan 0.000 0.455 54 L N 6.464 127.680 121.223 -0.012 0.000 2.346 54 L HA 0.445 4.786 4.340 0.002 0.000 0.276 54 L C -0.277 176.652 176.870 0.097 0.000 1.006 54 L CA -0.499 54.349 54.840 0.012 0.000 0.817 54 L CB 1.390 43.456 42.059 0.012 0.000 1.272 54 L HN 0.406 nan 8.230 nan 0.000 0.421 55 E N 3.289 123.587 120.200 0.162 0.000 2.113 55 E HA 0.543 4.894 4.350 0.002 0.000 0.273 55 E C -0.481 176.232 176.600 0.188 0.000 0.924 55 E CA -0.302 56.230 56.400 0.219 0.000 0.764 55 E CB 2.307 32.212 29.700 0.341 0.000 1.104 55 E HN 0.413 nan 8.360 nan 0.000 0.406 59 P HA -0.179 nan 4.420 nan 0.000 0.216 59 P C 0.996 178.275 177.300 -0.035 0.000 1.157 59 P CA 1.683 64.763 63.100 -0.034 0.000 0.880 59 P CB 0.492 32.175 31.700 -0.028 0.000 0.791 60 Q N -0.771 118.992 119.800 -0.063 0.000 2.084 60 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 60 Q C 2.166 178.146 176.000 -0.032 0.000 0.978 60 Q CA 1.360 57.136 55.803 -0.046 0.000 0.844 60 Q CB -0.780 27.922 28.738 -0.060 0.000 0.898 60 Q HN 0.291 nan 8.270 nan 0.000 0.426 61 E N 0.030 120.199 120.200 -0.051 0.000 2.106 61 E HA -0.091 4.260 4.350 0.002 0.000 0.192 61 E C 1.905 178.528 176.600 0.038 0.000 0.984 61 E CA 1.131 57.530 56.400 -0.001 0.000 0.806 61 E CB -0.366 29.339 29.700 0.008 0.000 0.750 61 E HN 0.368 nan 8.360 nan 0.000 0.458 62 A N 1.560 124.404 122.820 0.039 0.000 1.877 62 A HA -0.100 4.220 4.320 0.002 0.000 0.216 62 A C 2.442 180.054 177.584 0.047 0.000 1.186 62 A CA 2.201 54.275 52.037 0.062 0.000 0.620 62 A CB -0.700 18.337 19.000 0.061 0.000 0.822 62 A HN 0.267 nan 8.150 nan 0.000 0.443 63 A N -0.500 122.336 122.820 0.027 0.000 1.908 63 A HA -0.199 4.122 4.320 0.002 0.000 0.218 63 A C 2.267 179.866 177.584 0.025 0.000 1.181 63 A CA 1.804 53.854 52.037 0.023 0.000 0.627 63 A CB -0.531 18.475 19.000 0.011 0.000 0.818 63 A HN 0.552 nan 8.150 nan 0.000 0.445 64 R N -0.121 120.394 120.500 0.024 0.000 2.073 64 R HA -0.142 4.199 4.340 0.002 0.000 0.234 64 R C 2.159 178.480 176.300 0.036 0.000 1.134 64 R CA 2.245 58.361 56.100 0.026 0.000 0.952 64 R CB -0.484 29.829 30.300 0.023 0.000 0.850 64 R HN 0.521 nan 8.270 nan 0.000 0.433 65 V N -1.354 118.590 119.914 0.050 0.000 2.453 65 V HA -0.124 3.997 4.120 0.002 0.000 0.247 65 V C 2.294 178.423 176.094 0.058 0.000 1.048 65 V CA 1.327 63.663 62.300 0.060 0.000 1.049 65 V CB -0.732 31.142 31.823 0.084 0.000 0.672 65 V HN 0.220 nan 8.190 nan 0.000 0.457 66 L N 0.750 122.008 121.223 0.058 0.000 2.083 66 L HA -0.112 4.229 4.340 0.002 0.000 0.209 66 L C 2.627 179.519 176.870 0.037 0.000 1.083 66 L CA 1.797 56.668 54.840 0.052 0.000 0.752 66 L CB -0.759 41.330 42.059 0.050 0.000 0.899 66 L HN 0.376 nan 8.230 nan 0.000 0.433 67 N N -0.754 117.965 118.700 0.031 0.000 2.459 67 N HA -0.151 4.590 4.740 0.002 0.000 0.181 67 N C 1.755 177.277 175.510 0.021 0.000 1.046 67 N CA 0.608 53.672 53.050 0.023 0.000 0.904 67 N CB 0.059 38.557 38.487 0.018 0.000 0.964 67 N HN 0.328 nan 8.380 nan 0.000 0.444 68 E N 0.729 120.945 120.200 0.026 0.000 2.060 68 E HA -0.008 4.343 4.350 0.002 0.000 0.189 68 E C -0.065 176.548 176.600 0.021 0.000 0.974 68 E CA 0.704 57.118 56.400 0.023 0.000 0.808 68 E CB 0.214 29.930 29.700 0.028 0.000 0.768 68 E HN 0.094 nan 8.360 nan 0.000 0.453 69 N N 0.190 118.906 118.700 0.027 0.000 2.572 69 N HA 0.016 4.757 4.740 0.002 0.000 0.287 69 N C 0.287 175.811 175.510 0.023 0.000 1.136 69 N CA -0.155 52.907 53.050 0.019 0.000 0.900 69 N CB 1.036 39.535 38.487 0.020 0.000 1.484 69 N HN -0.004 nan 8.380 nan 0.000 0.526 70 L N 4.318 125.550 121.223 0.014 0.000 2.081 70 L HA 0.020 4.361 4.340 0.002 0.000 0.212 70 L C 1.758 178.642 176.870 0.024 0.000 1.080 70 L CA 1.749 56.605 54.840 0.027 0.000 0.754 70 L CB -0.232 41.842 42.059 0.025 0.000 0.893 70 L HN 0.700 nan 8.230 nan 0.000 0.433 71 L N -1.806 119.382 121.223 -0.059 0.000 2.450 71 L HA -0.166 4.175 4.340 0.002 0.000 0.224 71 L C 2.410 179.196 176.870 -0.141 0.000 1.149 71 L CA 0.446 55.141 54.840 -0.243 0.000 0.816 71 L CB -0.653 41.169 42.059 -0.394 0.000 0.932 71 L HN 0.177 nan 8.230 nan 0.000 0.449 72 V N 0.553 120.487 119.914 0.034 0.000 2.913 72 V HA -0.148 3.973 4.120 0.002 0.000 0.260 72 V C 2.299 178.496 176.094 0.172 0.000 1.098 72 V CA 1.714 64.115 62.300 0.169 0.000 1.121 72 V CB -0.377 31.550 31.823 0.173 0.000 0.714 72 V HN 0.533 nan 8.190 nan 0.000 0.487 73 G N -1.289 107.603 108.800 0.154 0.000 2.479 73 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 73 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 73 G C 1.192 176.174 174.900 0.137 0.000 1.115 73 G CA 0.851 46.042 45.100 0.152 0.000 0.757 73 G HN 0.603 nan 8.290 nan 0.000 0.560 74 Y N -0.547 119.609 120.300 -0.240 0.000 2.639 74 Y HA 0.141 4.691 4.550 0.001 0.000 0.297 74 Y C 1.150 176.736 175.900 -0.524 0.000 1.151 74 Y CA -0.161 57.675 58.100 -0.439 0.000 1.335 74 Y CB -0.155 37.901 38.460 -0.673 0.000 0.994 74 Y HN 0.225 nan 8.280 nan 0.000 0.548 75 F N -1.195 118.869 119.950 0.190 0.000 2.735 75 F HA 0.317 4.845 4.527 0.001 0.000 0.308 75 F C 0.007 175.874 175.800 0.112 0.000 1.112 75 F CA -0.747 57.331 58.000 0.131 0.000 1.235 75 F CB -0.082 38.985 39.000 0.111 0.000 1.027 75 F HN -0.279 nan 8.300 nan 0.000 0.528 76 L N 0.647 122.000 121.223 0.218 0.000 2.330 76 L HA 0.582 4.923 4.340 0.002 0.000 0.271 76 L C -1.882 175.065 176.870 0.129 0.000 1.013 76 L CA -1.907 53.036 54.840 0.172 0.000 0.816 76 L CB 1.159 43.303 42.059 0.142 0.000 1.287 76 L HN -0.136 nan 8.230 nan 0.000 0.435 80 L N 3.043 124.306 121.223 0.067 0.000 2.388 80 L HA 0.703 5.044 4.340 0.002 0.000 0.264 80 L C -0.901 176.001 176.870 0.052 0.000 0.998 80 L CA -1.306 53.565 54.840 0.051 0.000 0.817 80 L CB 2.301 44.375 42.059 0.024 0.000 1.338 80 L HN 0.286 nan 8.230 nan 0.000 0.414 81 V N 2.443 122.398 119.914 0.068 0.000 2.588 81 V HA 0.492 4.613 4.120 0.002 0.000 0.304 81 V C -0.441 175.753 176.094 0.167 0.000 1.042 81 V CA -0.679 61.668 62.300 0.079 0.000 0.877 81 V CB 2.340 34.183 31.823 0.033 0.000 0.996 81 V HN 0.413 nan 8.190 nan 0.000 0.425 82 V N 6.154 126.148 119.914 0.133 0.000 2.417 82 V HA 0.689 4.810 4.120 0.002 0.000 0.291 82 V C -0.733 175.483 176.094 0.204 0.000 1.024 82 V CA -0.523 61.846 62.300 0.115 0.000 0.861 82 V CB 1.127 32.959 31.823 0.016 0.000 0.985 82 V HN 0.940 nan 8.190 nan 0.000 0.436 83 Y N 1.668 121.936 120.300 -0.053 0.000 2.670 83 Y HA 0.709 5.260 4.550 0.002 0.000 0.334 83 Y C -0.850 175.017 175.900 -0.055 0.000 1.185 83 Y CA -1.203 56.868 58.100 -0.049 0.000 1.053 83 Y CB 1.838 40.282 38.460 -0.026 0.000 1.298 83 Y HN 0.496 nan 8.280 nan 0.000 0.459 84 Q N 1.854 121.653 119.800 -0.002 0.000 2.331 84 Q HA 0.412 4.753 4.340 0.002 0.000 0.267 84 Q C -1.677 174.298 176.000 -0.040 0.000 1.006 84 Q CA -0.599 55.140 55.803 -0.107 0.000 0.818 84 Q CB 2.106 30.798 28.738 -0.077 0.000 1.276 84 Q HN 0.877 nan 8.270 nan 0.000 0.450 85 E N 2.936 123.078 120.200 -0.096 0.000 2.248 85 E HA 0.238 4.589 4.350 0.002 0.000 0.267 85 E C -0.755 175.814 176.600 -0.052 0.000 0.877 85 E CA -0.586 55.797 56.400 -0.028 0.000 0.759 85 E CB 0.954 30.656 29.700 0.003 0.000 1.182 85 E HN 0.742 nan 8.360 nan 0.000 0.418 86 N N 2.407 121.087 118.700 -0.034 0.000 2.708 86 N HA -0.266 4.475 4.740 0.002 0.000 0.251 86 N C 0.634 176.116 175.510 -0.047 0.000 1.017 86 N CA 1.282 54.310 53.050 -0.036 0.000 0.742 86 N CB -1.145 37.324 38.487 -0.029 0.000 0.943 86 N HN 0.982 nan 8.380 nan 0.000 0.539 87 G N -2.059 106.708 108.800 -0.054 0.000 2.189 87 G HA2 -0.342 3.619 3.960 0.002 0.000 0.267 87 G HA3 -0.342 3.619 3.960 0.002 0.000 0.267 87 G C 0.201 175.060 174.900 -0.069 0.000 0.975 87 G CA 1.015 46.080 45.100 -0.057 0.000 0.644 87 G HN 0.524 nan 8.290 nan 0.000 0.537 88 T N 1.556 116.058 114.554 -0.086 0.000 2.797 88 T HA 0.580 4.931 4.350 0.002 0.000 0.279 88 T C 0.282 174.887 174.700 -0.159 0.000 0.991 88 T CA 0.135 62.170 62.100 -0.107 0.000 0.979 88 T CB 1.727 70.532 68.868 -0.105 0.000 0.943 88 T HN 0.188 nan 8.240 nan 0.000 0.444 89 T N 4.643 119.102 114.554 -0.157 0.000 2.897 89 T HA 0.427 4.778 4.350 0.002 0.000 0.294 89 T C 0.081 174.618 174.700 -0.271 0.000 1.004 89 T CA -0.516 61.461 62.100 -0.204 0.000 1.106 89 T CB 0.553 69.338 68.868 -0.138 0.000 0.949 89 T HN 0.415 nan 8.240 nan 0.000 0.520 90 K N 1.821 121.963 120.400 -0.431 0.000 2.443 90 K HA 0.680 5.001 4.320 0.002 0.000 0.251 90 K C -1.044 175.352 176.600 -0.340 0.000 0.972 90 K CA -0.828 55.186 56.287 -0.455 0.000 0.833 90 K CB 2.332 34.399 32.500 -0.721 0.000 1.317 90 K HN 0.440 nan 8.250 nan 0.000 0.441 91 I N 1.004 121.465 120.570 -0.180 0.000 2.466 91 I HA 0.478 4.649 4.170 0.002 0.000 0.289 91 I C -0.113 176.004 176.117 -0.000 0.000 1.026 91 I CA -0.683 60.589 61.300 -0.046 0.000 1.078 91 I CB 2.152 40.128 38.000 -0.040 0.000 1.249 91 I HN 0.727 nan 8.210 nan 0.000 0.429 92 G N 6.147 115.013 108.800 0.111 0.000 2.680 92 G HA2 0.891 4.852 3.960 0.002 0.000 0.290 92 G HA3 0.891 4.852 3.960 0.002 0.000 0.290 92 G C -1.158 173.798 174.900 0.092 0.000 1.355 92 G CA -0.739 44.419 45.100 0.096 0.000 0.903 92 G HN 0.628 nan 8.290 nan 0.000 0.474 93 M N -0.098 119.562 119.600 0.099 0.000 2.413 93 M HA 0.588 5.069 4.480 0.002 0.000 0.287 93 M C -3.170 173.207 176.300 0.129 0.000 1.186 93 M CA -1.878 53.486 55.300 0.107 0.000 0.927 93 M CB 3.051 35.707 32.600 0.093 0.000 1.715 93 M HN 0.295 nan 8.290 nan 0.000 0.478 94 P HA 0.216 nan 4.420 nan 0.000 0.275 94 P C -1.332 176.053 177.300 0.141 0.000 1.227 94 P CA -0.036 63.212 63.100 0.247 0.000 0.781 94 P CB 0.694 32.571 31.700 0.294 0.000 0.906 95 K N 4.400 124.872 120.400 0.120 0.000 2.383 95 K HA 0.087 4.408 4.320 0.002 0.000 0.286 95 K C -1.631 174.970 176.600 0.003 0.000 1.051 95 K CA -1.262 55.052 56.287 0.045 0.000 0.974 95 K CB 0.049 32.562 32.500 0.020 0.000 0.968 95 K HN 0.301 nan 8.250 nan 0.000 0.475 96 P HA -0.234 nan 4.420 nan 0.000 0.216 96 P C 1.272 178.521 177.300 -0.086 0.000 1.150 96 P CA 1.436 64.507 63.100 -0.048 0.000 0.843 96 P CB 0.103 31.797 31.700 -0.011 0.000 0.787 97 T N -4.351 110.170 114.554 -0.056 0.000 2.833 97 T HA -0.120 4.231 4.350 0.002 0.000 0.269 97 T C 1.761 176.421 174.700 -0.067 0.000 1.054 97 T CA 1.151 63.218 62.100 -0.055 0.000 1.135 97 T CB -0.822 68.023 68.868 -0.038 0.000 0.869 97 T HN -0.107 nan 8.240 nan 0.000 0.466 98 M N 0.772 120.340 119.600 -0.053 0.000 2.156 98 M HA 0.241 4.722 4.480 0.002 0.000 0.264 98 M C 2.369 178.596 176.300 -0.121 0.000 1.067 98 M CA 0.942 56.220 55.300 -0.037 0.000 1.131 98 M CB -1.109 31.519 32.600 0.046 0.000 1.368 98 M HN 0.318 nan 8.290 nan 0.000 0.416 99 L N -0.015 121.066 121.223 -0.236 0.000 1.994 99 L HA -0.159 4.182 4.340 0.002 0.000 0.208 99 L C 2.462 178.886 176.870 -0.742 0.000 1.071 99 L CA 1.245 55.728 54.840 -0.595 0.000 0.745 99 L CB -0.969 40.595 42.059 -0.826 0.000 0.892 99 L HN 0.221 nan 8.230 nan 0.000 0.431 100 V N -2.738 116.879 119.914 -0.496 0.000 2.970 100 V HA 0.042 4.163 4.120 0.002 0.000 0.260 100 V C 2.217 178.259 176.094 -0.087 0.000 1.100 100 V CA 1.313 63.477 62.300 -0.227 0.000 1.122 100 V CB -1.289 30.486 31.823 -0.079 0.000 0.721 100 V HN 0.395 nan 8.190 nan 0.000 0.483 101 G N 0.600 109.342 108.800 -0.097 0.000 2.450 101 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 101 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 101 G C 1.494 176.385 174.900 -0.014 0.000 1.130 101 G CA 1.267 46.342 45.100 -0.041 0.000 0.760 101 G HN 0.534 nan 8.290 nan 0.000 0.557 102 M N -0.082 119.512 119.600 -0.011 0.000 2.549 102 M HA 0.147 4.628 4.480 0.002 0.000 0.260 102 M C 2.262 178.595 176.300 0.055 0.000 1.076 102 M CA 0.806 56.127 55.300 0.034 0.000 1.090 102 M CB -0.201 32.441 32.600 0.071 0.000 1.418 102 M HN 0.221 nan 8.290 nan 0.000 0.486 103 M N -0.385 119.251 119.600 0.060 0.000 2.595 103 M HA 0.036 4.517 4.480 0.002 0.000 0.248 103 M C -0.133 176.182 176.300 0.025 0.000 1.119 103 M CA 0.550 55.884 55.300 0.057 0.000 1.079 103 M CB -0.416 32.235 32.600 0.086 0.000 1.472 103 M HN 0.334 nan 8.290 nan 0.000 0.501 104 N N 1.566 120.276 118.700 0.018 0.000 2.740 104 N HA -0.168 4.573 4.740 0.002 0.000 0.248 104 N C -0.623 174.892 175.510 0.009 0.000 1.062 104 N CA 0.205 53.261 53.050 0.010 0.000 0.704 104 N CB -0.917 37.575 38.487 0.008 0.000 0.968 104 N HN 0.325 nan 8.380 nan 0.000 0.547 105 D N -0.732 119.675 120.400 0.011 0.000 2.420 105 D HA 0.229 4.870 4.640 0.002 0.000 0.255 105 D C -1.803 174.502 176.300 0.009 0.000 1.185 105 D CA -2.215 51.791 54.000 0.011 0.000 0.904 105 D CB 1.404 42.214 40.800 0.016 0.000 1.102 105 D HN -0.082 nan 8.370 nan 0.000 0.534 106 P HA -0.119 nan 4.420 nan 0.000 0.215 106 P C 1.141 178.444 177.300 0.006 0.000 1.153 106 P CA 1.337 64.439 63.100 0.004 0.000 0.853 106 P CB 0.355 32.057 31.700 0.003 0.000 0.788 107 A N -0.810 122.014 122.820 0.008 0.000 1.902 107 A HA -0.183 4.138 4.320 0.002 0.000 0.217 107 A C 2.150 179.743 177.584 0.014 0.000 1.181 107 A CA 1.506 53.549 52.037 0.010 0.000 0.623 107 A CB -1.639 17.367 19.000 0.010 0.000 0.818 107 A HN 0.157 nan 8.150 nan 0.000 0.443 108 L N -0.174 121.060 121.223 0.018 0.000 2.056 108 L HA -0.080 4.261 4.340 0.002 0.000 0.207 108 L C 2.254 179.136 176.870 0.021 0.000 1.078 108 L CA 2.468 57.324 54.840 0.027 0.000 0.749 108 L CB -0.541 41.539 42.059 0.036 0.000 0.901 108 L HN 0.422 nan 8.230 nan 0.000 0.433 109 K N -0.546 119.860 120.400 0.011 0.000 2.152 109 K HA -0.208 4.113 4.320 0.002 0.000 0.206 109 K C 1.923 178.524 176.600 0.001 0.000 1.048 109 K CA 1.684 57.971 56.287 -0.000 0.000 0.933 109 K CB -0.032 32.464 32.500 -0.006 0.000 0.721 109 K HN 0.497 nan 8.250 nan 0.000 0.447 110 E N 0.300 120.504 120.200 0.005 0.000 2.077 110 E HA -0.184 4.167 4.350 0.002 0.000 0.193 110 E C 1.992 178.598 176.600 0.011 0.000 0.989 110 E CA 1.328 57.731 56.400 0.005 0.000 0.800 110 E CB -0.069 29.634 29.700 0.006 0.000 0.746 110 E HN 0.356 nan 8.360 nan 0.000 0.452 111 I N 1.036 121.617 120.570 0.018 0.000 2.252 111 I HA -0.222 3.949 4.170 0.002 0.000 0.245 111 I C 2.554 178.692 176.117 0.034 0.000 1.102 111 I CA 0.814 62.131 61.300 0.028 0.000 1.385 111 I CB -0.312 37.709 38.000 0.035 0.000 1.064 111 I HN 0.059 nan 8.210 nan 0.000 0.414 112 A N 0.883 123.719 122.820 0.027 0.000 1.972 112 A HA -0.155 4.166 4.320 0.002 0.000 0.219 112 A C 2.528 180.118 177.584 0.009 0.000 1.169 112 A CA 1.837 53.888 52.037 0.023 0.000 0.635 112 A CB -0.709 18.293 19.000 0.002 0.000 0.810 112 A HN 0.440 nan 8.150 nan 0.000 0.446 113 A N -0.405 122.415 122.820 0.000 0.000 1.930 113 A HA -0.182 4.139 4.320 0.002 0.000 0.217 113 A C 1.957 179.538 177.584 -0.005 0.000 1.175 113 A CA 1.698 53.728 52.037 -0.012 0.000 0.627 113 A CB -0.508 18.483 19.000 -0.015 0.000 0.815 113 A HN 0.615 nan 8.150 nan 0.000 0.443 114 D N 0.007 120.415 120.400 0.013 0.000 2.117 114 D HA -0.122 4.519 4.640 0.002 0.000 0.198 114 D C 1.882 178.213 176.300 0.051 0.000 0.982 114 D CA 1.372 55.387 54.000 0.026 0.000 0.828 114 D CB -0.045 40.774 40.800 0.032 0.000 0.967 114 D HN 0.491 nan 8.370 nan 0.000 0.464 115 I N 0.855 121.468 120.570 0.071 0.000 2.252 115 I HA -0.193 3.978 4.170 0.002 0.000 0.245 115 I C 2.612 178.757 176.117 0.047 0.000 1.102 115 I CA 0.818 62.192 61.300 0.123 0.000 1.385 115 I CB -0.295 37.791 38.000 0.144 0.000 1.064 115 I HN 0.081 nan 8.210 nan 0.000 0.414 116 E N 1.599 121.800 120.200 0.002 0.000 2.058 116 E HA -0.270 4.081 4.350 0.002 0.000 0.194 116 E C 2.142 178.692 176.600 -0.084 0.000 0.997 116 E CA 1.466 57.837 56.400 -0.049 0.000 0.801 116 E CB 0.093 29.759 29.700 -0.058 0.000 0.746 116 E HN 0.371 nan 8.360 nan 0.000 0.450 117 K N 0.035 120.396 120.400 -0.065 0.000 2.063 117 K HA -0.164 4.157 4.320 0.002 0.000 0.208 117 K C 2.365 178.933 176.600 -0.053 0.000 1.048 117 K CA 1.616 57.855 56.287 -0.079 0.000 0.928 117 K CB -0.119 32.353 32.500 -0.047 0.000 0.713 117 K HN 0.116 nan 8.250 nan 0.000 0.442 118 R N 0.673 121.175 120.500 0.004 0.000 2.075 118 R HA -0.057 4.284 4.340 0.002 0.000 0.232 118 R C 2.415 178.698 176.300 -0.028 0.000 1.126 118 R CA 1.077 57.208 56.100 0.052 0.000 0.963 118 R CB -0.426 29.994 30.300 0.199 0.000 0.858 118 R HN 0.157 nan 8.270 nan 0.000 0.435 119 L N 0.344 121.488 121.223 -0.132 0.000 2.056 119 L HA -0.117 4.224 4.340 0.002 0.000 0.207 119 L C 2.689 179.505 176.870 -0.090 0.000 1.078 119 L CA 1.124 55.827 54.840 -0.228 0.000 0.749 119 L CB -0.553 41.347 42.059 -0.265 0.000 0.901 119 L HN 0.248 nan 8.230 nan 0.000 0.433 120 A N -0.047 122.720 122.820 -0.089 0.000 1.972 120 A HA -0.139 4.182 4.320 0.002 0.000 0.219 120 A C 2.517 180.101 177.584 0.000 0.000 1.169 120 A CA 1.576 53.566 52.037 -0.077 0.000 0.635 120 A CB -0.566 18.166 19.000 -0.447 0.000 0.810 120 A HN 0.405 nan 8.150 nan 0.000 0.446 121 A N -0.827 121.976 122.820 -0.028 0.000 1.902 121 A HA -0.171 4.150 4.320 0.002 0.000 0.217 121 A C 2.300 179.900 177.584 0.028 0.000 1.181 121 A CA 1.647 53.688 52.037 0.006 0.000 0.623 121 A CB -1.309 17.696 19.000 0.008 0.000 0.818 121 A HN 0.595 nan 8.150 nan 0.000 0.443 122 C N -1.156 118.153 119.300 0.015 0.000 2.413 122 C HA -0.096 4.365 4.460 0.002 0.000 0.276 122 C C 2.573 177.580 174.990 0.028 0.000 1.248 122 C CA 1.122 60.150 59.018 0.017 0.000 1.742 122 C CB -1.491 26.237 27.740 -0.021 0.000 2.017 122 C HN 0.569 nan 8.230 nan 0.000 0.481 123 L N 0.922 122.175 121.223 0.050 0.000 2.017 123 L HA -0.116 4.225 4.340 0.002 0.000 0.208 123 L C 2.181 179.092 176.870 0.069 0.000 1.073 123 L CA 1.905 56.786 54.840 0.068 0.000 0.745 123 L CB -1.005 41.136 42.059 0.136 0.000 0.894 123 L HN 0.285 nan 8.230 nan 0.000 0.432 124 D N -0.392 120.074 120.400 0.110 0.000 2.149 124 D HA -0.177 4.464 4.640 0.002 0.000 0.198 124 D C 2.213 178.537 176.300 0.041 0.000 0.990 124 D CA 0.999 55.051 54.000 0.085 0.000 0.839 124 D CB -0.129 40.727 40.800 0.093 0.000 0.948 124 D HN 0.291 nan 8.370 nan 0.000 0.460 125 R N -0.445 120.076 120.500 0.034 0.000 2.339 125 R HA 0.045 4.386 4.340 0.002 0.000 0.199 125 R C 1.543 177.850 176.300 0.013 0.000 1.018 125 R CA 0.170 56.283 56.100 0.022 0.000 1.036 125 R CB -0.060 30.255 30.300 0.025 0.000 0.899 125 R HN 0.192 nan 8.270 nan 0.000 0.473 126 C N -0.117 119.188 119.300 0.009 0.000 2.799 126 C HA 0.216 4.677 4.460 0.002 0.000 0.267 126 C C 1.107 176.088 174.990 -0.014 0.000 1.257 126 C CA -0.508 58.507 59.018 -0.004 0.000 1.702 126 C CB -0.666 27.069 27.740 -0.010 0.000 1.934 126 C HN 0.349 nan 8.230 nan 0.000 0.594 127 R N 0.000 120.494 120.500 -0.011 0.000 2.786 127 R HA 0.000 4.341 4.340 0.002 0.000 0.208 127 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 127 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535