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 1ha1_1_A DATA FIRST_RESID 8 DATA SEQUENCE EPEQLRKLFI GGLSFETTDE SLRSHFEQWG TLTDCVVMRD PNTKRSRGFG DATA SEQUENCE FVTYATVEEV DAAMNARPHK VDGRVVEPKR AVSREXXXXX XAHLTVKKIF DATA SEQUENCE VGGIKEDTEE HHLRDYFEQY GKIEVIEIMT DRGSGKKRGF AFVTFDDHDS DATA SEQUENCE VDKIVIQKYH TVNGHNCEVR KAL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.632 176.600 0.054 0.000 1.382 8 E CA 0.000 56.433 56.400 0.055 0.000 0.976 8 E CB 0.000 29.728 29.700 0.047 0.000 0.812 9 P HA 0.064 nan 4.420 nan 0.000 0.265 9 P C 0.351 177.681 177.300 0.051 0.000 1.193 9 P CA 0.606 63.731 63.100 0.042 0.000 0.765 9 P CB 0.679 32.400 31.700 0.035 0.000 0.823 10 E N 2.294 122.521 120.200 0.046 0.000 2.114 10 E HA -0.374 3.977 4.350 0.002 0.000 0.199 10 E C 1.571 178.202 176.600 0.052 0.000 1.008 10 E CA 1.440 57.871 56.400 0.052 0.000 0.810 10 E CB 0.018 29.740 29.700 0.037 0.000 0.739 10 E HN 0.354 nan 8.360 nan 0.000 0.456 11 Q N 0.382 120.203 119.800 0.034 0.000 2.181 11 Q HA -0.110 4.231 4.340 0.002 0.000 0.205 11 Q C 1.879 177.915 176.000 0.060 0.000 0.980 11 Q CA 1.398 57.220 55.803 0.032 0.000 0.862 11 Q CB -0.102 28.647 28.738 0.018 0.000 0.905 11 Q HN 0.441 nan 8.270 nan 0.000 0.429 12 L N -0.805 120.459 121.223 0.067 0.000 2.591 12 L HA 0.129 4.471 4.340 0.002 0.000 0.228 12 L C 1.249 178.184 176.870 0.107 0.000 1.133 12 L CA 0.323 55.212 54.840 0.082 0.000 0.880 12 L CB 0.047 42.149 42.059 0.072 0.000 1.033 12 L HN 0.023 nan 8.230 nan 0.000 0.450 13 R N -0.382 120.190 120.500 0.120 0.000 2.543 13 R HA 0.181 4.522 4.340 0.002 0.000 0.323 13 R C 0.219 176.638 176.300 0.199 0.000 1.002 13 R CA -0.103 56.097 56.100 0.168 0.000 1.106 13 R CB 0.631 31.026 30.300 0.159 0.000 1.280 13 R HN 0.035 nan 8.270 nan 0.000 0.549 14 K N 1.232 121.730 120.400 0.164 0.000 2.164 14 K HA 0.434 4.755 4.320 0.002 0.000 0.258 14 K C -1.089 175.618 176.600 0.178 0.000 0.951 14 K CA -0.446 55.946 56.287 0.176 0.000 0.844 14 K CB 1.062 33.636 32.500 0.123 0.000 1.099 14 K HN -0.052 nan 8.250 nan 0.000 0.435 15 L N 5.057 126.377 121.223 0.162 0.000 2.356 15 L HA 0.416 4.757 4.340 0.002 0.000 0.277 15 L C -0.581 176.372 176.870 0.138 0.000 0.996 15 L CA -1.134 53.776 54.840 0.118 0.000 0.822 15 L CB 1.280 43.324 42.059 -0.024 0.000 1.256 15 L HN 0.621 nan 8.230 nan 0.000 0.413 16 F N 5.720 125.705 119.950 0.059 0.000 2.427 16 F HA 0.514 5.042 4.527 0.002 0.000 0.352 16 F C -0.561 175.261 175.800 0.036 0.000 1.100 16 F CA -0.465 57.593 58.000 0.095 0.000 1.191 16 F CB 0.567 39.602 39.000 0.059 0.000 1.128 16 F HN 0.142 nan 8.300 nan 0.000 0.533 17 I N 6.819 126.921 120.570 -0.780 0.000 2.437 17 I HA 0.351 4.522 4.170 0.002 0.000 0.279 17 I C 0.524 176.156 176.117 -0.808 0.000 1.028 17 I CA -0.452 60.430 61.300 -0.697 0.000 1.142 17 I CB 0.382 38.173 38.000 -0.349 0.000 1.266 17 I HN 0.816 nan 8.210 nan 0.000 0.461 18 G N 2.810 111.009 108.800 -1.002 0.000 2.511 18 G HA2 0.529 4.491 3.960 0.002 0.000 0.316 18 G HA3 0.529 4.491 3.960 0.002 0.000 0.316 18 G C 0.733 175.590 174.900 -0.071 0.000 1.210 18 G CA -0.135 44.725 45.100 -0.400 0.000 0.969 18 G HN 0.983 nan 8.290 nan 0.000 0.492 19 G N -1.698 107.142 108.800 0.067 0.000 2.179 19 G HA2 -0.169 3.792 3.960 0.002 0.000 0.257 19 G HA3 -0.169 3.792 3.960 0.002 0.000 0.257 19 G C 0.340 175.278 174.900 0.063 0.000 1.010 19 G CA 0.253 45.395 45.100 0.071 0.000 0.736 19 G HN 0.627 nan 8.290 nan 0.000 0.513 20 L N 0.993 122.272 121.223 0.094 0.000 2.483 20 L HA 0.484 4.825 4.340 0.002 0.000 0.276 20 L C 1.360 178.308 176.870 0.130 0.000 1.213 20 L CA 0.450 55.346 54.840 0.093 0.000 0.843 20 L CB 1.117 43.232 42.059 0.094 0.000 1.107 20 L HN 0.363 nan 8.230 nan 0.000 0.487 21 S N 2.163 117.910 115.700 0.078 0.000 2.549 21 S HA 0.130 4.601 4.470 0.002 0.000 0.279 21 S C 1.284 176.020 174.600 0.227 0.000 1.321 21 S CA -0.408 57.827 58.200 0.058 0.000 1.054 21 S CB 0.098 63.310 63.200 0.020 0.000 0.899 21 S HN 0.338 nan 8.310 nan 0.000 0.497 22 F N 2.642 122.593 119.950 0.002 0.000 2.373 22 F HA -0.019 4.509 4.527 0.002 0.000 0.300 22 F C 2.278 178.072 175.800 -0.010 0.000 1.080 22 F CA 1.180 59.179 58.000 -0.002 0.000 1.417 22 F CB -1.007 37.996 39.000 0.005 0.000 1.070 22 F HN 0.881 nan 8.300 nan 0.000 0.546 23 E N -0.560 119.741 120.200 0.168 0.000 2.358 23 E HA -0.063 4.289 4.350 0.002 0.000 0.195 23 E C 0.459 177.092 176.600 0.054 0.000 1.010 23 E CA 0.446 56.897 56.400 0.085 0.000 0.856 23 E CB -0.380 29.352 29.700 0.053 0.000 0.795 23 E HN 0.085 nan 8.360 nan 0.000 0.504 24 T N 2.024 116.614 114.554 0.059 0.000 2.902 24 T HA 0.104 4.455 4.350 0.002 0.000 0.301 24 T C 0.118 174.823 174.700 0.008 0.000 1.012 24 T CA 0.597 62.715 62.100 0.030 0.000 1.151 24 T CB 1.078 69.964 68.868 0.031 0.000 0.946 24 T HN 0.378 nan 8.240 nan 0.000 0.542 25 T N -0.139 114.413 114.554 -0.003 0.000 2.927 25 T HA 0.381 4.732 4.350 0.002 0.000 0.286 25 T C 0.725 175.404 174.700 -0.035 0.000 1.040 25 T CA -0.989 61.098 62.100 -0.023 0.000 1.010 25 T CB 1.291 70.149 68.868 -0.016 0.000 1.177 25 T HN 0.277 nan 8.240 nan 0.000 0.546 26 D N 0.544 120.910 120.400 -0.057 0.000 2.104 26 D HA -0.087 4.554 4.640 0.002 0.000 0.194 26 D C 1.849 178.120 176.300 -0.049 0.000 0.994 26 D CA 1.522 55.475 54.000 -0.079 0.000 0.830 26 D CB -0.189 40.559 40.800 -0.088 0.000 0.959 26 D HN 0.702 nan 8.370 nan 0.000 0.452 27 E N 0.443 120.624 120.200 -0.032 0.000 2.031 27 E HA -0.139 4.212 4.350 0.002 0.000 0.193 27 E C 2.225 178.826 176.600 0.002 0.000 0.994 27 E CA 1.589 57.979 56.400 -0.017 0.000 0.800 27 E CB -0.380 29.311 29.700 -0.015 0.000 0.752 27 E HN 0.299 nan 8.360 nan 0.000 0.447 28 S N 0.341 116.046 115.700 0.009 0.000 2.402 28 S HA -0.112 4.359 4.470 0.002 0.000 0.229 28 S C 1.990 176.626 174.600 0.061 0.000 1.021 28 S CA 0.831 59.048 58.200 0.028 0.000 0.974 28 S CB -0.331 62.882 63.200 0.021 0.000 0.800 28 S HN 0.195 nan 8.310 nan 0.000 0.484 29 L N 1.988 123.245 121.223 0.057 0.000 2.056 29 L HA 0.155 4.496 4.340 0.002 0.000 0.207 29 L C 2.741 179.729 176.870 0.197 0.000 1.078 29 L CA 1.782 56.701 54.840 0.133 0.000 0.749 29 L CB -0.741 41.360 42.059 0.070 0.000 0.901 29 L HN 0.354 nan 8.230 nan 0.000 0.433 30 R N -1.094 119.454 120.500 0.080 0.000 2.073 30 R HA -0.141 4.200 4.340 0.002 0.000 0.234 30 R C 2.229 178.570 176.300 0.069 0.000 1.134 30 R CA 1.750 57.883 56.100 0.055 0.000 0.952 30 R CB -0.337 29.955 30.300 -0.013 0.000 0.850 30 R HN 0.397 nan 8.270 nan 0.000 0.433 31 S N -0.353 115.373 115.700 0.043 0.000 2.370 31 S HA -0.204 4.267 4.470 0.002 0.000 0.226 31 S C 1.600 176.196 174.600 -0.006 0.000 1.033 31 S CA 1.643 59.848 58.200 0.008 0.000 1.011 31 S CB -0.473 62.730 63.200 0.005 0.000 0.852 31 S HN 0.568 nan 8.310 nan 0.000 0.457 32 H N 0.360 119.401 119.070 -0.048 0.000 2.256 32 H HA -0.028 4.529 4.556 0.002 0.000 0.299 32 H C 1.597 176.861 175.328 -0.107 0.000 1.071 32 H CA 1.894 57.868 56.048 -0.124 0.000 1.280 32 H CB -0.380 29.248 29.762 -0.223 0.000 1.370 32 H HN 0.353 nan 8.280 nan 0.000 0.490 33 F N 1.062 121.176 119.950 0.273 0.000 2.451 33 F HA -0.016 4.512 4.527 0.002 0.000 0.299 33 F C 2.253 178.224 175.800 0.285 0.000 1.101 33 F CA 0.962 59.184 58.000 0.371 0.000 1.436 33 F CB -0.154 38.980 39.000 0.224 0.000 1.074 33 F HN 0.354 nan 8.300 nan 0.000 0.553 34 E N -0.181 120.119 120.200 0.167 0.000 2.409 34 E HA -0.243 4.108 4.350 0.002 0.000 0.198 34 E C 2.050 178.609 176.600 -0.068 0.000 1.024 34 E CA 0.385 56.837 56.400 0.087 0.000 0.861 34 E CB -0.172 29.533 29.700 0.008 0.000 0.788 34 E HN 0.521 nan 8.360 nan 0.000 0.521 35 Q N -0.092 119.489 119.800 -0.365 0.000 2.291 35 Q HA -0.148 4.193 4.340 0.002 0.000 0.206 35 Q C 0.864 176.339 176.000 -0.875 0.000 0.976 35 Q CA 0.952 56.277 55.803 -0.796 0.000 0.875 35 Q CB 0.178 28.065 28.738 -1.419 0.000 0.927 35 Q HN 0.391 nan 8.270 nan 0.000 0.450 36 W N 0.040 121.419 121.300 0.131 0.000 3.123 36 W HA 0.460 5.122 4.660 0.002 0.000 0.383 36 W C 0.334 176.884 176.519 0.052 0.000 1.102 36 W CA 0.546 57.940 57.345 0.080 0.000 1.865 36 W CB 0.784 30.280 29.460 0.060 0.000 1.111 36 W HN 0.233 nan 8.180 nan 0.000 0.621 37 G N -0.007 108.971 108.800 0.298 0.000 2.356 37 G HA2 0.056 4.017 3.960 0.002 0.000 0.300 37 G HA3 0.056 4.017 3.960 0.002 0.000 0.300 37 G C -1.121 173.990 174.900 0.351 0.000 1.331 37 G CA -0.977 44.306 45.100 0.304 0.000 0.905 37 G HN -0.284 nan 8.290 nan 0.000 0.587 38 T N 1.211 115.930 114.554 0.274 0.000 2.814 38 T HA 0.488 4.839 4.350 0.002 0.000 0.297 38 T C 0.473 175.275 174.700 0.171 0.000 0.956 38 T CA 0.164 62.368 62.100 0.174 0.000 1.123 38 T CB 0.468 69.408 68.868 0.119 0.000 0.902 38 T HN 0.426 nan 8.240 nan 0.000 0.528 39 L N 3.942 125.187 121.223 0.038 0.000 2.272 39 L HA 0.295 4.636 4.340 0.002 0.000 0.289 39 L C 1.804 178.649 176.870 -0.041 0.000 1.032 39 L CA -0.538 54.242 54.840 -0.100 0.000 0.810 39 L CB 1.389 43.348 42.059 -0.166 0.000 1.205 39 L HN 0.842 nan 8.230 nan 0.000 0.422 40 T N -2.140 112.402 114.554 -0.020 0.000 3.057 40 T HA 0.126 4.477 4.350 0.002 0.000 0.254 40 T C 0.403 175.108 174.700 0.007 0.000 1.094 40 T CA 0.101 62.210 62.100 0.015 0.000 1.088 40 T CB 0.375 69.273 68.868 0.050 0.000 0.934 40 T HN 0.442 nan 8.240 nan 0.000 0.497 41 D N -0.784 119.597 120.400 -0.032 0.000 2.654 41 D HA 0.449 5.090 4.640 0.002 0.000 0.231 41 D C -1.887 174.245 176.300 -0.280 0.000 1.239 41 D CA -0.410 53.557 54.000 -0.056 0.000 0.790 41 D CB 2.473 43.379 40.800 0.176 0.000 1.480 41 D HN 0.185 nan 8.370 nan 0.000 0.442 42 C N 2.559 121.599 119.300 -0.432 0.000 3.018 42 C HA 0.600 5.061 4.460 0.002 0.000 0.413 42 C C -1.905 172.746 174.990 -0.564 0.000 1.015 42 C CA -0.185 58.490 59.018 -0.572 0.000 1.233 42 C CB -0.103 27.464 27.740 -0.289 0.000 1.630 42 C HN 0.338 nan 8.230 nan 0.000 0.532 43 V N 6.042 125.469 119.914 -0.812 0.000 2.760 43 V HA 0.570 4.691 4.120 0.002 0.000 0.309 43 V C -0.378 175.529 176.094 -0.311 0.000 1.077 43 V CA -0.580 61.450 62.300 -0.450 0.000 0.910 43 V CB 2.134 33.783 31.823 -0.290 0.000 1.008 43 V HN 0.698 nan 8.190 nan 0.000 0.424 44 V N 5.333 125.126 119.914 -0.201 0.000 2.394 44 V HA 0.387 4.508 4.120 0.002 0.000 0.282 44 V C 0.256 176.216 176.094 -0.223 0.000 1.031 44 V CA -0.581 61.604 62.300 -0.191 0.000 0.881 44 V CB 1.594 33.337 31.823 -0.133 0.000 0.982 44 V HN 0.746 nan 8.190 nan 0.000 0.451 45 M N 6.257 125.631 119.600 -0.377 0.000 2.227 45 M HA 0.336 4.817 4.480 0.002 0.000 0.349 45 M C 0.166 176.272 176.300 -0.323 0.000 1.443 45 M CA 0.740 55.773 55.300 -0.444 0.000 1.110 45 M CB -0.242 31.754 32.600 -1.006 0.000 1.773 45 M HN 0.556 nan 8.290 nan 0.000 0.463 46 R N 1.128 121.507 120.500 -0.202 0.000 2.778 46 R HA 0.390 4.731 4.340 0.002 0.000 0.277 46 R C -0.849 175.380 176.300 -0.118 0.000 0.977 46 R CA -1.009 54.995 56.100 -0.160 0.000 0.950 46 R CB 1.477 31.704 30.300 -0.121 0.000 1.165 46 R HN 0.526 nan 8.270 nan 0.000 0.474 47 D N 1.914 122.248 120.400 -0.110 0.000 2.414 47 D HA 0.021 4.662 4.640 0.002 0.000 0.242 47 D C -1.199 175.068 176.300 -0.054 0.000 1.129 47 D CA -1.330 52.627 54.000 -0.072 0.000 0.885 47 D CB 1.027 41.784 40.800 -0.073 0.000 1.198 47 D HN 0.173 nan 8.370 nan 0.000 0.437 48 P HA -0.091 nan 4.420 nan 0.000 0.223 48 P C -0.014 177.272 177.300 -0.023 0.000 1.151 48 P CA 1.250 64.335 63.100 -0.026 0.000 0.787 48 P CB 0.324 32.015 31.700 -0.015 0.000 0.788 49 N N -0.634 118.052 118.700 -0.023 0.000 2.511 49 N HA -0.049 4.692 4.740 0.002 0.000 0.190 49 N C 1.820 177.316 175.510 -0.023 0.000 1.037 49 N CA 1.329 54.367 53.050 -0.019 0.000 0.895 49 N CB -0.636 37.843 38.487 -0.014 0.000 1.149 49 N HN 0.128 nan 8.380 nan 0.000 0.437 50 T N -1.466 113.070 114.554 -0.030 0.000 3.043 50 T HA 0.126 4.477 4.350 0.002 0.000 0.263 50 T C 0.706 175.380 174.700 -0.043 0.000 1.094 50 T CA 0.437 62.517 62.100 -0.033 0.000 1.127 50 T CB 0.081 68.926 68.868 -0.039 0.000 0.905 50 T HN -0.096 nan 8.240 nan 0.000 0.490 51 K N 0.013 120.381 120.400 -0.054 0.000 3.472 51 K HA -0.159 4.162 4.320 0.002 0.000 0.315 51 K C 0.317 176.863 176.600 -0.091 0.000 1.320 51 K CA 0.679 56.928 56.287 -0.064 0.000 0.962 51 K CB -1.877 30.595 32.500 -0.047 0.000 1.251 51 K HN 0.692 nan 8.250 nan 0.000 0.443 52 R N 1.792 122.227 120.500 -0.109 0.000 2.491 52 R HA 0.160 4.501 4.340 0.002 0.000 0.283 52 R C 0.225 176.371 176.300 -0.256 0.000 1.072 52 R CA 0.391 56.391 56.100 -0.167 0.000 1.048 52 R CB 0.680 30.879 30.300 -0.169 0.000 0.983 52 R HN 0.170 nan 8.270 nan 0.000 0.450 53 S N 2.376 117.881 115.700 -0.326 0.000 2.558 53 S HA -0.018 4.454 4.470 0.002 0.000 0.291 53 S C 0.987 175.276 174.600 -0.519 0.000 1.306 53 S CA 0.062 58.043 58.200 -0.366 0.000 1.056 53 S CB 0.578 63.613 63.200 -0.275 0.000 0.836 53 S HN 0.713 nan 8.310 nan 0.000 0.504 54 R N 2.694 123.010 120.500 -0.306 0.000 2.310 54 R HA 0.126 4.467 4.340 0.002 0.000 0.202 54 R C 1.635 177.991 176.300 0.093 0.000 0.933 54 R CA 0.625 56.642 56.100 -0.139 0.000 1.054 54 R CB -0.292 29.947 30.300 -0.103 0.000 0.985 54 R HN 1.028 nan 8.270 nan 0.000 0.489 55 G N 1.428 110.259 108.800 0.052 0.000 2.143 55 G HA2 -0.293 3.668 3.960 0.002 0.000 0.249 55 G HA3 -0.293 3.668 3.960 0.002 0.000 0.249 55 G C -0.072 175.026 174.900 0.330 0.000 0.981 55 G CA 0.601 45.913 45.100 0.354 0.000 0.665 55 G HN 0.412 nan 8.290 nan 0.000 0.528 56 F N -2.127 117.840 119.950 0.027 0.000 2.711 56 F HA 0.861 5.390 4.527 0.002 0.000 0.313 56 F C 0.202 175.975 175.800 -0.044 0.000 1.141 56 F CA -0.674 57.292 58.000 -0.057 0.000 0.941 56 F CB 0.945 39.933 39.000 -0.021 0.000 1.349 56 F HN 0.849 nan 8.300 nan 0.000 0.464 57 G N 0.097 108.861 108.800 -0.059 0.000 2.634 57 G HA2 0.637 4.598 3.960 0.002 0.000 0.309 57 G HA3 0.637 4.598 3.960 0.002 0.000 0.309 57 G C -2.335 172.607 174.900 0.071 0.000 1.299 57 G CA -0.355 44.683 45.100 -0.105 0.000 0.798 57 G HN 1.410 nan 8.290 nan 0.000 0.490 58 F N -1.400 118.499 119.950 -0.085 0.000 2.626 58 F HA 0.878 5.406 4.527 0.002 0.000 0.311 58 F C -1.518 174.201 175.800 -0.136 0.000 1.088 58 F CA -1.399 56.555 58.000 -0.077 0.000 0.949 58 F CB 1.965 40.977 39.000 0.019 0.000 1.322 58 F HN 0.517 nan 8.300 nan 0.000 0.461 59 V N 1.343 121.120 119.914 -0.227 0.000 2.760 59 V HA 0.635 4.756 4.120 0.002 0.000 0.309 59 V C -0.981 175.049 176.094 -0.107 0.000 1.077 59 V CA -0.425 61.645 62.300 -0.383 0.000 0.910 59 V CB 2.548 34.056 31.823 -0.525 0.000 1.008 59 V HN 0.998 nan 8.190 nan 0.000 0.424 60 T N 4.838 119.332 114.554 -0.100 0.000 2.815 60 T HA 0.573 4.924 4.350 0.002 0.000 0.289 60 T C -0.871 173.775 174.700 -0.089 0.000 1.000 60 T CA -0.215 61.910 62.100 0.042 0.000 0.958 60 T CB 0.635 69.621 68.868 0.197 0.000 0.944 60 T HN 0.383 nan 8.240 nan 0.000 0.442 61 Y N 0.989 121.344 120.300 0.091 0.000 2.298 61 Y HA 0.459 5.010 4.550 0.002 0.000 0.329 61 Y C 1.617 177.565 175.900 0.080 0.000 1.293 61 Y CA -0.705 57.448 58.100 0.089 0.000 1.388 61 Y CB 0.611 39.131 38.460 0.099 0.000 1.309 61 Y HN 0.748 nan 8.280 nan 0.000 0.544 62 A N 0.528 123.511 122.820 0.272 0.000 2.067 62 A HA 0.048 4.369 4.320 0.002 0.000 0.219 62 A C 0.808 178.481 177.584 0.149 0.000 1.158 62 A CA 1.659 53.795 52.037 0.166 0.000 0.661 62 A CB -0.731 18.349 19.000 0.133 0.000 0.801 62 A HN 0.722 nan 8.150 nan 0.000 0.452 63 T N -6.332 108.326 114.554 0.172 0.000 2.864 63 T HA 0.442 4.793 4.350 0.002 0.000 0.299 63 T C 0.570 175.333 174.700 0.105 0.000 1.166 63 T CA 0.043 62.212 62.100 0.114 0.000 1.007 63 T CB 1.325 70.239 68.868 0.075 0.000 1.219 63 T HN 0.021 nan 8.240 nan 0.000 0.506 64 V N 0.963 120.923 119.914 0.078 0.000 2.515 64 V HA -0.068 4.053 4.120 0.002 0.000 0.250 64 V C 2.709 178.817 176.094 0.023 0.000 1.058 64 V CA 1.816 64.154 62.300 0.064 0.000 1.064 64 V CB -0.885 30.977 31.823 0.065 0.000 0.675 64 V HN 0.958 nan 8.190 nan 0.000 0.461 65 E N -0.028 120.181 120.200 0.015 0.000 2.153 65 E HA -0.244 4.107 4.350 0.002 0.000 0.194 65 E C 2.220 178.788 176.600 -0.053 0.000 0.988 65 E CA 1.368 57.763 56.400 -0.007 0.000 0.811 65 E CB -0.042 29.661 29.700 0.006 0.000 0.746 65 E HN 0.699 nan 8.360 nan 0.000 0.466 66 E N 0.037 120.181 120.200 -0.093 0.000 2.107 66 E HA -0.124 4.227 4.350 0.002 0.000 0.191 66 E C 2.164 178.427 176.600 -0.561 0.000 0.982 66 E CA 0.764 56.993 56.400 -0.284 0.000 0.809 66 E CB 0.179 29.730 29.700 -0.248 0.000 0.756 66 E HN 0.053 nan 8.360 nan 0.000 0.459 67 V N 2.038 121.759 119.914 -0.321 0.000 2.295 67 V HA -0.266 3.855 4.120 0.002 0.000 0.246 67 V C 1.640 177.666 176.094 -0.113 0.000 1.049 67 V CA 1.978 64.178 62.300 -0.167 0.000 1.024 67 V CB -0.476 31.389 31.823 0.070 0.000 0.648 67 V HN 0.202 nan 8.190 nan 0.000 0.447 68 D N 0.591 120.948 120.400 -0.071 0.000 2.123 68 D HA -0.145 4.496 4.640 0.002 0.000 0.196 68 D C 2.234 178.499 176.300 -0.058 0.000 0.992 68 D CA 1.738 55.714 54.000 -0.041 0.000 0.833 68 D CB -0.422 40.365 40.800 -0.022 0.000 0.954 68 D HN 0.449 nan 8.370 nan 0.000 0.455 69 A N 0.923 123.701 122.820 -0.069 0.000 1.902 69 A HA -0.045 4.276 4.320 0.002 0.000 0.217 69 A C 2.306 179.808 177.584 -0.136 0.000 1.181 69 A CA 2.249 54.278 52.037 -0.012 0.000 0.623 69 A CB -0.694 18.363 19.000 0.096 0.000 0.818 69 A HN 0.243 nan 8.150 nan 0.000 0.443 70 A N -1.007 121.711 122.820 -0.170 0.000 1.898 70 A HA -0.071 4.251 4.320 0.002 0.000 0.216 70 A C 2.141 179.697 177.584 -0.048 0.000 1.181 70 A CA 1.876 53.798 52.037 -0.190 0.000 0.620 70 A CB -0.430 18.631 19.000 0.102 0.000 0.819 70 A HN 0.417 nan 8.150 nan 0.000 0.442 71 M N 0.270 119.855 119.600 -0.025 0.000 2.175 71 M HA -0.056 4.425 4.480 0.002 0.000 0.264 71 M C 1.339 177.604 176.300 -0.058 0.000 1.063 71 M CA 1.010 56.314 55.300 0.007 0.000 1.119 71 M CB -1.573 31.025 32.600 -0.004 0.000 1.377 71 M HN 0.362 nan 8.290 nan 0.000 0.415 72 N N 0.927 119.572 118.700 -0.092 0.000 2.381 72 N HA -0.018 4.723 4.740 0.002 0.000 0.182 72 N C 1.291 176.709 175.510 -0.153 0.000 1.025 72 N CA 1.140 54.136 53.050 -0.091 0.000 0.888 72 N CB -0.180 38.276 38.487 -0.051 0.000 0.965 72 N HN 0.329 nan 8.380 nan 0.000 0.438 73 A N 0.455 123.092 122.820 -0.304 0.000 2.302 73 A HA 0.136 4.457 4.320 0.002 0.000 0.219 73 A C 0.854 177.983 177.584 -0.759 0.000 1.243 73 A CA -0.168 51.572 52.037 -0.496 0.000 0.856 73 A CB -0.053 18.344 19.000 -1.005 0.000 0.893 73 A HN 0.086 nan 8.150 nan 0.000 0.491 74 R N 0.506 120.710 120.500 -0.494 0.000 2.615 74 R HA 0.391 4.732 4.340 0.002 0.000 0.270 74 R C -2.447 173.698 176.300 -0.258 0.000 1.081 74 R CA -1.434 54.401 56.100 -0.443 0.000 1.154 74 R CB -0.048 30.195 30.300 -0.093 0.000 1.063 74 R HN 0.115 nan 8.270 nan 0.000 0.519 75 P HA 0.096 nan 4.420 nan 0.000 0.275 75 P C -1.093 176.076 177.300 -0.219 0.000 1.227 75 P CA 0.047 63.072 63.100 -0.125 0.000 0.781 75 P CB 0.644 32.322 31.700 -0.037 0.000 0.906 76 H N 1.970 121.054 119.070 0.022 0.000 2.489 76 H HA 0.254 4.811 4.556 0.002 0.000 0.322 76 H C 0.003 175.314 175.328 -0.029 0.000 1.091 76 H CA -0.250 55.813 56.048 0.025 0.000 1.291 76 H CB 1.539 31.332 29.762 0.051 0.000 1.436 76 H HN 0.307 nan 8.280 nan 0.000 0.480 77 K N 3.741 124.187 120.400 0.077 0.000 2.389 77 K HA 0.333 4.654 4.320 0.002 0.000 0.261 77 K C -1.316 175.217 176.600 -0.110 0.000 1.014 77 K CA -0.571 55.719 56.287 0.005 0.000 0.920 77 K CB 0.557 33.078 32.500 0.036 0.000 1.149 77 K HN 0.260 nan 8.250 nan 0.000 0.444 78 V N 4.570 124.357 119.914 -0.212 0.000 2.357 78 V HA 0.149 4.270 4.120 0.002 0.000 0.284 78 V C -0.337 175.696 176.094 -0.101 0.000 1.018 78 V CA -0.675 61.441 62.300 -0.306 0.000 0.841 78 V CB 1.313 32.909 31.823 -0.378 0.000 0.991 78 V HN 0.956 nan 8.190 nan 0.000 0.437 79 D N 4.348 124.719 120.400 -0.048 0.000 2.723 79 D HA -0.195 4.446 4.640 0.002 0.000 0.236 79 D C 1.324 177.617 176.300 -0.012 0.000 1.138 79 D CA 1.538 55.531 54.000 -0.012 0.000 0.676 79 D CB -1.102 39.696 40.800 -0.004 0.000 1.069 79 D HN 1.416 nan 8.370 nan 0.000 0.430 80 G N -0.228 108.566 108.800 -0.009 0.000 2.184 80 G HA2 -0.383 3.578 3.960 0.002 0.000 0.264 80 G HA3 -0.383 3.578 3.960 0.002 0.000 0.264 80 G C 0.352 175.244 174.900 -0.013 0.000 0.975 80 G CA 0.644 45.740 45.100 -0.006 0.000 0.642 80 G HN 0.639 nan 8.290 nan 0.000 0.536 81 R N -0.259 120.229 120.500 -0.021 0.000 2.599 81 R HA 0.585 4.926 4.340 0.002 0.000 0.295 81 R C -0.158 176.135 176.300 -0.010 0.000 0.963 81 R CA -0.706 55.383 56.100 -0.019 0.000 0.883 81 R CB 1.690 31.976 30.300 -0.024 0.000 1.171 81 R HN 0.049 nan 8.270 nan 0.000 0.450 82 V N 6.091 126.007 119.914 0.004 0.000 2.439 82 V HA 0.111 4.232 4.120 0.002 0.000 0.271 82 V C 0.533 176.648 176.094 0.035 0.000 1.040 82 V CA -0.192 62.122 62.300 0.024 0.000 1.002 82 V CB 0.879 32.717 31.823 0.025 0.000 1.000 82 V HN 0.578 nan 8.190 nan 0.000 0.477 83 V N 2.692 122.641 119.914 0.058 0.000 3.234 83 V HA 0.632 4.753 4.120 0.002 0.000 0.317 83 V C -0.031 176.114 176.094 0.085 0.000 1.081 83 V CA -0.738 61.598 62.300 0.060 0.000 1.037 83 V CB 1.781 33.641 31.823 0.062 0.000 1.148 83 V HN 0.834 nan 8.190 nan 0.000 0.453 84 E N 1.867 122.092 120.200 0.042 0.000 2.346 84 E HA 0.478 4.829 4.350 0.002 0.000 0.239 84 E C -2.798 173.827 176.600 0.041 0.000 0.943 84 E CA -2.151 54.295 56.400 0.077 0.000 0.751 84 E CB 1.702 31.465 29.700 0.103 0.000 1.241 84 E HN 0.642 nan 8.360 nan 0.000 0.423 85 P HA 0.173 nan 4.420 nan 0.000 0.280 85 P C -1.267 176.161 177.300 0.213 0.000 1.244 85 P CA -0.179 62.962 63.100 0.068 0.000 0.784 85 P CB 0.807 32.556 31.700 0.082 0.000 0.913 86 K N 2.548 123.109 120.400 0.267 0.000 2.498 86 K HA 0.397 4.718 4.320 0.002 0.000 0.254 86 K C -0.343 176.397 176.600 0.233 0.000 0.933 86 K CA -0.881 55.547 56.287 0.235 0.000 0.806 86 K CB 2.660 35.089 32.500 -0.118 0.000 1.301 86 K HN 0.311 nan 8.250 nan 0.000 0.432 87 R N 0.866 121.510 120.500 0.240 0.000 2.590 87 R HA 0.230 4.572 4.340 0.002 0.000 0.274 87 R C 0.110 176.551 176.300 0.235 0.000 1.061 87 R CA -0.322 55.908 56.100 0.217 0.000 1.081 87 R CB 0.504 30.920 30.300 0.194 0.000 0.984 87 R HN 0.632 nan 8.270 nan 0.000 0.448 88 A N 2.510 125.439 122.820 0.183 0.000 2.477 88 A HA 0.127 4.448 4.320 0.002 0.000 0.246 88 A C 0.591 178.238 177.584 0.105 0.000 1.078 88 A CA -0.583 51.538 52.037 0.141 0.000 0.770 88 A CB 0.227 19.282 19.000 0.093 0.000 1.011 88 A HN 0.690 nan 8.150 nan 0.000 0.494 89 V N 1.385 121.343 119.914 0.073 0.000 2.486 89 V HA 0.388 4.509 4.120 0.002 0.000 0.290 89 V C 1.079 177.172 176.094 -0.001 0.000 0.991 89 V CA 0.792 63.098 62.300 0.011 0.000 1.142 89 V CB -1.179 30.625 31.823 -0.031 0.000 0.926 89 V HN 1.202 nan 8.190 nan 0.000 0.472 90 S N 4.493 120.191 115.700 -0.003 0.000 2.303 90 S HA 0.318 4.789 4.470 0.002 0.000 0.207 90 S C 1.588 176.174 174.600 -0.023 0.000 1.025 90 S CA 0.978 59.177 58.200 -0.003 0.000 0.953 90 S CB -0.318 62.885 63.200 0.006 0.000 0.932 90 S HN 1.556 nan 8.310 nan 0.000 0.472 91 R N 1.747 122.224 120.500 -0.038 0.000 2.296 91 R HA 0.595 4.936 4.340 0.002 0.000 0.323 91 R C 0.223 176.484 176.300 -0.065 0.000 1.067 91 R CA 0.457 56.526 56.100 -0.051 0.000 0.946 91 R CB -1.807 28.460 30.300 -0.056 0.000 0.991 91 R HN 0.955 nan 8.270 nan 0.000 0.448 100 H N -0.783 118.175 119.070 -0.187 0.000 3.141 100 H HA 0.350 4.907 4.556 0.002 0.000 0.309 100 H C -2.414 172.831 175.328 -0.139 0.000 1.083 100 H CA -0.398 55.545 56.048 -0.176 0.000 1.466 100 H CB 1.114 30.716 29.762 -0.265 0.000 2.095 100 H HN 0.924 nan 8.280 nan 0.000 0.467 101 L N 5.589 126.642 121.223 -0.282 0.000 2.314 101 L HA 0.326 4.667 4.340 0.002 0.000 0.275 101 L C -0.207 176.629 176.870 -0.056 0.000 1.068 101 L CA 0.026 54.792 54.840 -0.123 0.000 0.894 101 L CB 0.431 42.414 42.059 -0.127 0.000 1.275 101 L HN 0.545 nan 8.230 nan 0.000 0.432 102 T N 4.885 119.518 114.554 0.132 0.000 3.185 102 T HA 0.393 4.744 4.350 0.002 0.000 0.287 102 T C 0.124 174.878 174.700 0.090 0.000 1.051 102 T CA -0.108 62.085 62.100 0.155 0.000 1.051 102 T CB -0.403 68.462 68.868 -0.004 0.000 1.034 102 T HN 0.444 nan 8.240 nan 0.000 0.685 103 V N 0.813 120.793 119.914 0.110 0.000 2.919 103 V HA 0.604 4.725 4.120 0.002 0.000 0.316 103 V C 0.459 176.646 176.094 0.154 0.000 1.077 103 V CA -1.126 61.235 62.300 0.102 0.000 0.977 103 V CB 2.381 34.243 31.823 0.066 0.000 1.039 103 V HN 0.474 nan 8.190 nan 0.000 0.441 104 K N 0.424 120.915 120.400 0.151 0.000 2.358 104 K HA 0.308 4.629 4.320 0.002 0.000 0.197 104 K C 0.292 177.033 176.600 0.235 0.000 1.025 104 K CA -0.023 56.384 56.287 0.200 0.000 1.104 104 K CB 0.551 33.157 32.500 0.175 0.000 0.855 104 K HN 0.654 nan 8.250 nan 0.000 0.531 105 K N 1.990 122.490 120.400 0.167 0.000 2.207 105 K HA 0.380 4.702 4.320 0.002 0.000 0.255 105 K C -0.781 175.930 176.600 0.185 0.000 0.941 105 K CA -0.623 55.764 56.287 0.166 0.000 0.825 105 K CB 1.082 33.645 32.500 0.104 0.000 1.119 105 K HN 0.022 nan 8.250 nan 0.000 0.430 106 I N 0.440 121.126 120.570 0.193 0.000 2.646 106 I HA 0.535 4.706 4.170 0.002 0.000 0.299 106 I C -1.013 175.237 176.117 0.222 0.000 1.036 106 I CA -1.125 60.265 61.300 0.151 0.000 1.074 106 I CB 1.541 39.535 38.000 -0.009 0.000 1.258 106 I HN 0.528 nan 8.210 nan 0.000 0.430 107 F N 5.997 125.979 119.950 0.054 0.000 2.421 107 F HA 0.732 5.259 4.527 0.001 0.000 0.337 107 F C -1.153 174.544 175.800 -0.172 0.000 1.105 107 F CA -0.612 57.311 58.000 -0.128 0.000 1.049 107 F CB 1.596 40.582 39.000 -0.023 0.000 1.139 107 F HN 0.262 nan 8.300 nan 0.000 0.479 108 V N 6.405 125.716 119.914 -1.006 0.000 2.349 108 V HA 0.593 4.714 4.120 0.002 0.000 0.284 108 V C 0.368 175.893 176.094 -0.949 0.000 1.014 108 V CA -0.504 61.385 62.300 -0.685 0.000 0.826 108 V CB 0.668 32.301 31.823 -0.317 0.000 1.009 108 V HN 1.070 nan 8.190 nan 0.000 0.431 109 G N 1.998 110.306 108.800 -0.820 0.000 2.461 109 G HA2 0.580 4.541 3.960 0.002 0.000 0.329 109 G HA3 0.580 4.541 3.960 0.002 0.000 0.329 109 G C 0.788 175.610 174.900 -0.129 0.000 1.170 109 G CA -0.112 44.738 45.100 -0.417 0.000 0.935 109 G HN 1.660 nan 8.290 nan 0.000 0.492 110 G N -0.667 108.087 108.800 -0.076 0.000 2.147 110 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 110 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 110 G C 0.977 175.720 174.900 -0.263 0.000 1.005 110 G CA 0.764 45.804 45.100 -0.101 0.000 0.713 110 G HN 1.576 nan 8.290 nan 0.000 0.515 111 I N -3.962 116.432 120.570 -0.294 0.000 3.419 111 I HA 0.314 4.485 4.170 0.002 0.000 0.286 111 I C 1.204 176.920 176.117 -0.667 0.000 1.268 111 I CA 0.528 61.558 61.300 -0.450 0.000 1.414 111 I CB -0.056 37.832 38.000 -0.187 0.000 1.074 111 I HN 0.086 nan 8.210 nan 0.000 0.457 112 K N 1.653 121.804 120.400 -0.414 0.000 1.279 112 K HA -0.241 4.080 4.320 0.002 0.000 0.731 112 K C 0.196 176.720 176.600 -0.126 0.000 1.968 112 K CA 1.186 57.319 56.287 -0.256 0.000 1.135 112 K CB -0.917 31.407 32.500 -0.294 0.000 2.074 112 K HN 0.372 nan 8.250 nan 0.000 0.473 113 E N 1.725 121.893 120.200 -0.054 0.000 2.368 113 E HA -0.036 4.315 4.350 0.002 0.000 0.188 113 E C 0.211 176.820 176.600 0.015 0.000 1.061 113 E CA 0.459 56.847 56.400 -0.019 0.000 0.933 113 E CB 0.001 29.699 29.700 -0.003 0.000 1.091 113 E HN 0.441 nan 8.360 nan 0.000 0.458 114 D N -1.345 119.080 120.400 0.041 0.000 2.538 114 D HA -0.003 4.638 4.640 0.002 0.000 0.241 114 D C -0.080 176.296 176.300 0.127 0.000 1.297 114 D CA -0.199 53.854 54.000 0.088 0.000 0.804 114 D CB 0.109 40.967 40.800 0.098 0.000 1.122 114 D HN -0.229 nan 8.370 nan 0.000 0.519 115 T N 1.330 115.944 114.554 0.101 0.000 2.733 115 T HA 0.376 4.727 4.350 0.002 0.000 0.294 115 T C -0.029 174.764 174.700 0.156 0.000 0.956 115 T CA -0.228 61.958 62.100 0.143 0.000 0.987 115 T CB 1.924 70.829 68.868 0.062 0.000 0.920 115 T HN 0.012 nan 8.240 nan 0.000 0.470 116 E N 1.348 121.704 120.200 0.260 0.000 2.267 116 E HA 0.261 4.612 4.350 0.002 0.000 0.258 116 E C 1.301 177.856 176.600 -0.075 0.000 1.074 116 E CA -0.737 55.670 56.400 0.011 0.000 0.915 116 E CB 0.927 30.604 29.700 -0.039 0.000 1.186 116 E HN 0.683 nan 8.360 nan 0.000 0.439 117 E N 0.590 120.765 120.200 -0.041 0.000 2.097 117 E HA -0.320 4.031 4.350 0.002 0.000 0.196 117 E C 1.794 178.387 176.600 -0.012 0.000 1.000 117 E CA 1.662 58.056 56.400 -0.011 0.000 0.804 117 E CB -0.070 29.637 29.700 0.012 0.000 0.740 117 E HN 0.715 nan 8.360 nan 0.000 0.454 118 H N -1.397 117.630 119.070 -0.072 0.000 2.457 118 H HA -0.108 4.449 4.556 0.002 0.000 0.294 118 H C 1.597 176.903 175.328 -0.037 0.000 1.064 118 H CA 1.305 57.306 56.048 -0.079 0.000 1.330 118 H CB -0.310 29.363 29.762 -0.147 0.000 1.395 118 H HN 0.317 nan 8.280 nan 0.000 0.541 119 H N 1.220 119.940 119.070 -0.583 0.000 2.326 119 H HA -0.023 4.534 4.556 0.002 0.000 0.301 119 H C 2.767 178.066 175.328 -0.048 0.000 1.081 119 H CA 1.323 57.165 56.048 -0.343 0.000 1.334 119 H CB -0.037 29.532 29.762 -0.322 0.000 1.385 119 H HN 0.333 nan 8.280 nan 0.000 0.504 120 L N 0.228 121.540 121.223 0.148 0.000 2.017 120 L HA -0.152 4.189 4.340 0.002 0.000 0.208 120 L C 2.892 179.955 176.870 0.322 0.000 1.073 120 L CA 1.220 56.236 54.840 0.292 0.000 0.745 120 L CB -0.395 41.831 42.059 0.278 0.000 0.894 120 L HN 0.153 nan 8.230 nan 0.000 0.432 121 R N 0.486 121.105 120.500 0.197 0.000 2.080 121 R HA -0.208 4.133 4.340 0.002 0.000 0.236 121 R C 1.889 178.296 176.300 0.178 0.000 1.137 121 R CA 2.223 58.428 56.100 0.175 0.000 0.943 121 R CB -0.388 29.981 30.300 0.116 0.000 0.846 121 R HN 0.307 nan 8.270 nan 0.000 0.431 122 D N -0.495 120.002 120.400 0.163 0.000 2.133 122 D HA -0.216 4.425 4.640 0.002 0.000 0.195 122 D C 1.618 177.995 176.300 0.130 0.000 0.997 122 D CA 1.412 55.500 54.000 0.148 0.000 0.840 122 D CB -0.375 40.534 40.800 0.183 0.000 0.947 122 D HN 0.336 nan 8.370 nan 0.000 0.452 123 Y N -0.032 120.264 120.300 -0.006 0.000 2.153 123 Y HA -0.100 4.451 4.550 0.002 0.000 0.289 123 Y C 2.004 177.877 175.900 -0.044 0.000 1.119 123 Y CA 1.223 59.245 58.100 -0.130 0.000 1.116 123 Y CB -0.540 37.696 38.460 -0.373 0.000 1.004 123 Y HN -0.183 nan 8.280 nan 0.000 0.501 124 F N 1.517 121.609 119.950 0.237 0.000 2.502 124 F HA -0.059 4.469 4.527 0.002 0.000 0.298 124 F C 2.344 178.372 175.800 0.380 0.000 1.111 124 F CA 1.200 59.408 58.000 0.346 0.000 1.445 124 F CB -0.772 38.491 39.000 0.438 0.000 1.081 124 F HN 0.360 nan 8.300 nan 0.000 0.558 125 E N 0.229 120.629 120.200 0.334 0.000 2.204 125 E HA -0.229 4.122 4.350 0.002 0.000 0.194 125 E C 1.500 178.188 176.600 0.147 0.000 0.989 125 E CA 1.106 57.654 56.400 0.248 0.000 0.824 125 E CB -0.656 29.131 29.700 0.145 0.000 0.756 125 E HN 0.506 nan 8.360 nan 0.000 0.477 126 Q N -0.666 119.138 119.800 0.008 0.000 2.488 126 Q HA -0.067 4.274 4.340 0.002 0.000 0.211 126 Q C 0.779 176.644 176.000 -0.224 0.000 0.967 126 Q CA 0.695 56.410 55.803 -0.147 0.000 0.926 126 Q CB 0.050 28.613 28.738 -0.292 0.000 0.992 126 Q HN 0.444 nan 8.270 nan 0.000 0.506 127 Y N -0.492 119.815 120.300 0.012 0.000 2.479 127 Y HA 0.234 4.785 4.550 0.002 0.000 0.283 127 Y C 1.254 177.104 175.900 -0.084 0.000 1.109 127 Y CA 0.713 58.781 58.100 -0.052 0.000 1.239 127 Y CB 1.039 39.456 38.460 -0.072 0.000 1.108 127 Y HN 0.048 nan 8.280 nan 0.000 0.548 128 G N -0.622 108.317 108.800 0.232 0.000 2.322 128 G HA2 0.144 4.105 3.960 0.002 0.000 0.295 128 G HA3 0.144 4.105 3.960 0.002 0.000 0.295 128 G C -1.708 173.419 174.900 0.378 0.000 1.369 128 G CA -1.193 44.037 45.100 0.217 0.000 0.821 128 G HN -0.168 nan 8.290 nan 0.000 0.536 129 K N 0.563 121.131 120.400 0.280 0.000 2.383 129 K HA 0.403 4.724 4.320 0.002 0.000 0.286 129 K C 0.022 176.761 176.600 0.231 0.000 1.051 129 K CA -0.294 56.119 56.287 0.211 0.000 0.974 129 K CB 0.146 32.720 32.500 0.124 0.000 0.968 129 K HN 0.332 nan 8.250 nan 0.000 0.475 130 I N 4.611 125.241 120.570 0.099 0.000 2.395 130 I HA 0.021 4.192 4.170 0.002 0.000 0.289 130 I C 1.035 177.107 176.117 -0.076 0.000 1.023 130 I CA 0.086 61.305 61.300 -0.135 0.000 1.350 130 I CB 1.357 39.257 38.000 -0.167 0.000 1.409 130 I HN 0.793 nan 8.210 nan 0.000 0.507 131 E N 3.948 124.080 120.200 -0.114 0.000 2.332 131 E HA 0.195 4.546 4.350 0.002 0.000 0.202 131 E C -0.613 175.945 176.600 -0.069 0.000 0.877 131 E CA 0.447 56.814 56.400 -0.055 0.000 0.979 131 E CB 1.169 30.856 29.700 -0.022 0.000 0.969 131 E HN 0.356 nan 8.360 nan 0.000 0.495 132 V N 2.068 121.913 119.914 -0.115 0.000 2.733 132 V HA 0.366 4.487 4.120 0.002 0.000 0.306 132 V C -0.878 175.150 176.094 -0.110 0.000 1.084 132 V CA -0.591 61.657 62.300 -0.086 0.000 0.905 132 V CB 2.273 34.063 31.823 -0.056 0.000 1.010 132 V HN 0.087 nan 8.190 nan 0.000 0.424 133 I N 3.668 124.196 120.570 -0.069 0.000 2.389 133 I HA 0.486 4.657 4.170 0.002 0.000 0.288 133 I C -0.516 175.587 176.117 -0.024 0.000 0.999 133 I CA -0.419 60.846 61.300 -0.058 0.000 1.129 133 I CB 2.031 40.010 38.000 -0.036 0.000 1.288 133 I HN 0.697 nan 8.210 nan 0.000 0.444 134 E N 6.729 126.929 120.200 0.001 0.000 2.376 134 E HA 0.261 4.612 4.350 0.002 0.000 0.236 134 E C -0.556 176.026 176.600 -0.029 0.000 0.962 134 E CA -0.600 55.816 56.400 0.026 0.000 0.768 134 E CB 1.469 31.242 29.700 0.122 0.000 1.236 134 E HN 0.470 nan 8.360 nan 0.000 0.431 135 I N 1.696 122.221 120.570 -0.075 0.000 2.379 135 I HA 0.145 4.316 4.170 0.002 0.000 0.290 135 I C -0.421 175.577 176.117 -0.198 0.000 1.063 135 I CA -0.395 60.815 61.300 -0.150 0.000 1.351 135 I CB 0.261 38.197 38.000 -0.106 0.000 1.410 135 I HN 0.321 nan 8.210 nan 0.000 0.505 136 M N 7.147 126.517 119.600 -0.382 0.000 2.217 136 M HA 0.234 4.715 4.480 0.002 0.000 0.352 136 M C 0.314 176.420 176.300 -0.323 0.000 1.376 136 M CA 0.166 55.193 55.300 -0.456 0.000 1.107 136 M CB -0.189 31.753 32.600 -1.097 0.000 1.723 136 M HN 0.797 nan 8.290 nan 0.000 0.461 137 T N -1.310 113.138 114.554 -0.177 0.000 2.916 137 T HA 0.393 4.744 4.350 0.002 0.000 0.292 137 T C -0.366 174.303 174.700 -0.051 0.000 1.055 137 T CA -1.075 60.965 62.100 -0.100 0.000 1.009 137 T CB 2.241 71.072 68.868 -0.062 0.000 1.118 137 T HN 0.596 nan 8.240 nan 0.000 0.497 138 D N 0.236 120.624 120.400 -0.020 0.000 2.455 138 D HA 0.077 4.718 4.640 0.002 0.000 0.241 138 D C 0.822 177.127 176.300 0.008 0.000 1.138 138 D CA -0.260 53.745 54.000 0.010 0.000 0.877 138 D CB 0.978 41.788 40.800 0.016 0.000 1.187 138 D HN 0.439 nan 8.370 nan 0.000 0.451 139 R N 2.358 122.870 120.500 0.019 0.000 2.120 139 R HA -0.020 4.321 4.340 0.002 0.000 0.234 139 R C 2.034 178.342 176.300 0.012 0.000 1.123 139 R CA 1.266 57.375 56.100 0.016 0.000 0.975 139 R CB -0.457 29.856 30.300 0.023 0.000 0.866 139 R HN 0.548 nan 8.270 nan 0.000 0.446 140 G N -0.755 108.053 108.800 0.014 0.000 2.437 140 G HA2 -0.163 3.798 3.960 0.002 0.000 0.212 140 G HA3 -0.163 3.798 3.960 0.002 0.000 0.212 140 G C 1.359 176.264 174.900 0.008 0.000 1.174 140 G CA 0.619 45.726 45.100 0.012 0.000 0.811 140 G HN 0.461 nan 8.290 nan 0.000 0.537 141 S N -1.061 114.644 115.700 0.009 0.000 2.492 141 S HA 0.367 4.838 4.470 0.002 0.000 0.218 141 S C 1.941 176.543 174.600 0.002 0.000 1.016 141 S CA 1.121 59.324 58.200 0.006 0.000 0.916 141 S CB 0.208 63.413 63.200 0.008 0.000 0.791 141 S HN 1.529 nan 8.310 nan 0.000 0.513 142 G N 1.351 110.151 108.800 -0.001 0.000 2.179 142 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 142 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 142 G C -0.008 174.885 174.900 -0.012 0.000 0.977 142 G CA 0.250 45.345 45.100 -0.007 0.000 0.641 142 G HN 0.564 nan 8.290 nan 0.000 0.533 143 K N 1.259 121.655 120.400 -0.008 0.000 2.368 143 K HA 0.225 4.546 4.320 0.002 0.000 0.282 143 K C 0.740 177.325 176.600 -0.025 0.000 1.035 143 K CA -0.143 56.138 56.287 -0.010 0.000 0.973 143 K CB 0.463 32.964 32.500 0.000 0.000 0.957 143 K HN 0.280 nan 8.250 nan 0.000 0.474 144 K N 2.915 123.294 120.400 -0.035 0.000 2.484 144 K HA -0.074 4.248 4.320 0.002 0.000 0.280 144 K C 0.833 177.397 176.600 -0.060 0.000 1.013 144 K CA 0.539 56.786 56.287 -0.067 0.000 1.029 144 K CB 0.483 32.946 32.500 -0.061 0.000 0.902 144 K HN 0.437 nan 8.250 nan 0.000 0.481 145 R N 1.268 121.703 120.500 -0.109 0.000 2.317 145 R HA 0.017 4.358 4.340 0.002 0.000 0.208 145 R C 0.959 177.304 176.300 0.075 0.000 0.914 145 R CA 0.530 56.622 56.100 -0.014 0.000 1.060 145 R CB 0.288 30.586 30.300 -0.003 0.000 1.015 145 R HN 1.066 nan 8.270 nan 0.000 0.498 146 G N 1.300 110.076 108.800 -0.040 0.000 2.157 146 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 146 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 146 G C -0.107 174.810 174.900 0.028 0.000 0.979 146 G CA 0.337 45.428 45.100 -0.015 0.000 0.650 146 G HN 0.376 nan 8.290 nan 0.000 0.529 147 F N -1.639 118.178 119.950 -0.221 0.000 2.645 147 F HA 0.930 5.457 4.527 0.001 0.000 0.310 147 F C -0.314 175.234 175.800 -0.421 0.000 1.102 147 F CA -1.471 56.278 58.000 -0.417 0.000 0.952 147 F CB 0.990 39.687 39.000 -0.506 0.000 1.326 147 F HN 0.860 nan 8.300 nan 0.000 0.456 148 A N 1.211 123.697 122.820 -0.557 0.000 2.569 148 A HA 0.893 5.214 4.320 0.002 0.000 0.290 148 A C -2.291 174.902 177.584 -0.651 0.000 1.136 148 A CA -0.765 50.978 52.037 -0.491 0.000 0.710 148 A CB 1.381 20.221 19.000 -0.268 0.000 1.303 148 A HN 0.688 nan 8.150 nan 0.000 0.413 149 F N -0.029 119.857 119.950 -0.107 0.000 2.529 149 F HA 0.584 5.111 4.527 0.001 0.000 0.320 149 F C -0.214 175.499 175.800 -0.145 0.000 1.118 149 F CA -0.572 57.384 58.000 -0.072 0.000 0.915 149 F CB 2.512 41.516 39.000 0.006 0.000 1.161 149 F HN 0.303 nan 8.300 nan 0.000 0.445 150 V N 2.077 121.963 119.914 -0.046 0.000 2.495 150 V HA 0.584 4.705 4.120 0.002 0.000 0.298 150 V C -0.405 175.535 176.094 -0.257 0.000 1.031 150 V CA -0.645 61.500 62.300 -0.259 0.000 0.871 150 V CB 1.999 33.511 31.823 -0.519 0.000 0.988 150 V HN 0.779 nan 8.190 nan 0.000 0.432 151 T N 5.284 119.651 114.554 -0.311 0.000 2.792 151 T HA 0.700 5.052 4.350 0.002 0.000 0.280 151 T C -0.664 173.840 174.700 -0.326 0.000 0.990 151 T CA -0.072 61.928 62.100 -0.168 0.000 0.960 151 T CB 0.690 69.522 68.868 -0.060 0.000 0.939 151 T HN 0.297 nan 8.240 nan 0.000 0.439 152 F N 1.593 121.552 119.950 0.014 0.000 2.509 152 F HA 0.348 4.876 4.527 0.002 0.000 0.334 152 F C 1.600 177.417 175.800 0.029 0.000 1.060 152 F CA -1.112 56.903 58.000 0.025 0.000 0.997 152 F CB 0.865 39.879 39.000 0.025 0.000 1.271 152 F HN 0.541 nan 8.300 nan 0.000 0.488 153 D N -1.352 119.190 120.400 0.237 0.000 2.349 153 D HA 0.015 4.656 4.640 0.002 0.000 0.224 153 D C -0.420 175.959 176.300 0.131 0.000 1.029 153 D CA 0.536 54.620 54.000 0.140 0.000 0.879 153 D CB -0.227 40.634 40.800 0.102 0.000 0.906 153 D HN 0.456 nan 8.370 nan 0.000 0.528 154 D N -0.951 119.539 120.400 0.150 0.000 2.859 154 D HA 0.058 4.699 4.640 0.002 0.000 0.223 154 D C 1.143 177.462 176.300 0.031 0.000 1.218 154 D CA -0.736 53.301 54.000 0.062 0.000 0.850 154 D CB 0.982 41.768 40.800 -0.023 0.000 1.656 154 D HN 0.038 nan 8.370 nan 0.000 0.484 155 H N 1.792 120.903 119.070 0.069 0.000 2.457 155 H HA -0.058 4.499 4.556 0.002 0.000 0.294 155 H C 0.658 176.005 175.328 0.032 0.000 1.064 155 H CA 1.308 57.395 56.048 0.066 0.000 1.330 155 H CB 0.233 30.054 29.762 0.097 0.000 1.395 155 H HN 0.443 nan 8.280 nan 0.000 0.541 156 D N 0.993 120.992 120.400 -0.668 0.000 2.178 156 D HA -0.113 4.528 4.640 0.002 0.000 0.201 156 D C 2.082 178.265 176.300 -0.195 0.000 0.980 156 D CA 1.382 55.154 54.000 -0.380 0.000 0.842 156 D CB 0.113 40.704 40.800 -0.348 0.000 0.948 156 D HN 0.329 nan 8.370 nan 0.000 0.472 157 S N -0.866 114.670 115.700 -0.273 0.000 2.353 157 S HA -0.146 4.325 4.470 0.002 0.000 0.222 157 S C 2.227 176.517 174.600 -0.516 0.000 1.035 157 S CA 1.077 59.007 58.200 -0.450 0.000 1.025 157 S CB -0.420 62.230 63.200 -0.916 0.000 0.902 157 S HN 0.161 nan 8.310 nan 0.000 0.440 158 V N 2.631 122.295 119.914 -0.418 0.000 2.343 158 V HA -0.193 3.928 4.120 0.002 0.000 0.247 158 V C 2.083 178.103 176.094 -0.123 0.000 1.051 158 V CA 1.891 64.044 62.300 -0.244 0.000 1.036 158 V CB -0.826 30.971 31.823 -0.043 0.000 0.654 158 V HN 0.362 nan 8.190 nan 0.000 0.451 159 D N 0.005 120.387 120.400 -0.029 0.000 2.123 159 D HA -0.165 4.476 4.640 0.002 0.000 0.196 159 D C 2.251 178.566 176.300 0.024 0.000 0.992 159 D CA 1.296 55.323 54.000 0.044 0.000 0.833 159 D CB -0.212 40.688 40.800 0.166 0.000 0.954 159 D HN 0.420 nan 8.370 nan 0.000 0.455 160 K N 0.024 120.426 120.400 0.004 0.000 2.057 160 K HA -0.017 4.304 4.320 0.002 0.000 0.206 160 K C 2.312 178.942 176.600 0.050 0.000 1.050 160 K CA 0.518 56.855 56.287 0.083 0.000 0.935 160 K CB -0.027 32.584 32.500 0.185 0.000 0.715 160 K HN 0.141 nan 8.250 nan 0.000 0.439 161 I N 0.535 120.985 120.570 -0.199 0.000 2.142 161 I HA -0.280 3.891 4.170 0.002 0.000 0.240 161 I C 2.150 178.325 176.117 0.096 0.000 1.078 161 I CA 1.124 62.244 61.300 -0.299 0.000 1.343 161 I CB -0.264 37.403 38.000 -0.555 0.000 1.046 161 I HN -0.074 nan 8.210 nan 0.000 0.405 162 V N 1.166 121.095 119.914 0.024 0.000 2.594 162 V HA -0.233 3.888 4.120 0.002 0.000 0.253 162 V C 2.140 178.283 176.094 0.081 0.000 1.069 162 V CA 1.596 63.940 62.300 0.072 0.000 1.082 162 V CB -0.442 31.387 31.823 0.010 0.000 0.680 162 V HN 0.368 nan 8.190 nan 0.000 0.469 163 I N -1.143 119.470 120.570 0.071 0.000 2.928 163 I HA -0.060 4.111 4.170 0.002 0.000 0.266 163 I C 1.092 177.238 176.117 0.048 0.000 1.234 163 I CA 0.292 61.624 61.300 0.054 0.000 1.483 163 I CB -0.215 37.824 38.000 0.064 0.000 1.097 163 I HN 0.304 nan 8.210 nan 0.000 0.455 164 Q N 1.881 121.728 119.800 0.078 0.000 2.337 164 Q HA 0.017 4.359 4.340 0.002 0.000 0.270 164 Q C 0.945 176.864 176.000 -0.135 0.000 1.002 164 Q CA 0.423 56.214 55.803 -0.021 0.000 0.888 164 Q CB 0.971 29.630 28.738 -0.132 0.000 1.222 164 Q HN 0.284 nan 8.270 nan 0.000 0.400 165 K N 1.786 122.082 120.400 -0.173 0.000 2.148 165 K HA -0.080 4.241 4.320 0.002 0.000 0.204 165 K C -0.148 176.020 176.600 -0.719 0.000 1.050 165 K CA 1.207 57.226 56.287 -0.446 0.000 0.942 165 K CB 0.317 32.505 32.500 -0.521 0.000 0.724 165 K HN 0.437 nan 8.250 nan 0.000 0.446 166 Y N -1.555 118.642 120.300 -0.172 0.000 2.609 166 Y HA 0.386 4.937 4.550 0.002 0.000 0.342 166 Y C -0.357 175.314 175.900 -0.381 0.000 1.058 166 Y CA -1.217 56.788 58.100 -0.159 0.000 1.055 166 Y CB 1.631 40.050 38.460 -0.069 0.000 1.292 166 Y HN -0.083 nan 8.280 nan 0.000 0.476 167 H N 0.337 119.544 119.070 0.230 0.000 3.096 167 H HA 0.393 4.950 4.556 0.002 0.000 0.335 167 H C -1.474 173.793 175.328 -0.101 0.000 0.990 167 H CA -0.819 55.280 56.048 0.085 0.000 1.393 167 H CB 2.193 32.041 29.762 0.143 0.000 1.742 167 H HN 0.579 nan 8.280 nan 0.000 0.501 168 T N 3.641 118.083 114.554 -0.187 0.000 2.864 168 T HA 0.383 4.734 4.350 0.002 0.000 0.310 168 T C -0.116 174.315 174.700 -0.449 0.000 1.040 168 T CA -0.539 61.433 62.100 -0.212 0.000 0.977 168 T CB 0.872 69.671 68.868 -0.115 0.000 0.976 168 T HN 0.181 nan 8.240 nan 0.000 0.459 169 V N 4.002 123.689 119.914 -0.379 0.000 2.483 169 V HA 0.474 4.595 4.120 0.002 0.000 0.297 169 V C 0.582 176.536 176.094 -0.234 0.000 1.027 169 V CA -1.068 61.007 62.300 -0.375 0.000 0.855 169 V CB 1.320 32.926 31.823 -0.361 0.000 0.995 169 V HN 0.970 nan 8.190 nan 0.000 0.424 170 N N 3.717 122.233 118.700 -0.305 0.000 2.740 170 N HA -0.204 4.537 4.740 0.002 0.000 0.248 170 N C 1.142 176.332 175.510 -0.533 0.000 1.062 170 N CA 1.799 54.557 53.050 -0.488 0.000 0.704 170 N CB -1.015 37.069 38.487 -0.672 0.000 0.968 170 N HN 1.733 nan 8.380 nan 0.000 0.547 171 G N -1.575 107.002 108.800 -0.370 0.000 2.220 171 G HA2 -0.356 3.605 3.960 0.002 0.000 0.269 171 G HA3 -0.356 3.605 3.960 0.002 0.000 0.269 171 G C 0.007 174.699 174.900 -0.345 0.000 0.977 171 G CA 0.817 45.706 45.100 -0.350 0.000 0.634 171 G HN 0.762 nan 8.290 nan 0.000 0.539 172 H N 0.356 119.353 119.070 -0.120 0.000 2.511 172 H HA 0.352 4.909 4.556 0.002 0.000 0.346 172 H C -0.023 175.266 175.328 -0.066 0.000 1.128 172 H CA -0.552 55.446 56.048 -0.083 0.000 1.342 172 H CB 0.796 30.506 29.762 -0.086 0.000 1.470 172 H HN 0.084 nan 8.280 nan 0.000 0.546 173 N N 1.964 120.730 118.700 0.110 0.000 2.462 173 N HA 0.116 4.857 4.740 0.002 0.000 0.242 173 N C -0.555 175.018 175.510 0.105 0.000 1.010 173 N CA -0.132 52.974 53.050 0.093 0.000 0.939 173 N CB 0.359 38.907 38.487 0.103 0.000 1.127 173 N HN 0.407 nan 8.380 nan 0.000 0.509 174 C N 1.041 120.406 119.300 0.107 0.000 2.362 174 C HA 0.382 4.843 4.460 0.002 0.000 0.363 174 C C 0.973 176.050 174.990 0.146 0.000 1.220 174 C CA -0.884 58.192 59.018 0.097 0.000 2.379 174 C CB 0.790 28.573 27.740 0.071 0.000 2.351 174 C HN 0.575 nan 8.230 nan 0.000 0.582 175 E N 0.574 120.847 120.200 0.121 0.000 2.129 175 E HA 0.570 4.921 4.350 0.002 0.000 0.268 175 E C -1.638 175.078 176.600 0.194 0.000 0.900 175 E CA -0.210 56.294 56.400 0.172 0.000 0.755 175 E CB 0.965 30.777 29.700 0.187 0.000 1.117 175 E HN 0.531 nan 8.360 nan 0.000 0.410 176 V N 5.670 125.712 119.914 0.213 0.000 2.487 176 V HA 0.565 4.686 4.120 0.002 0.000 0.298 176 V C -0.203 175.995 176.094 0.172 0.000 1.028 176 V CA -0.864 61.525 62.300 0.149 0.000 0.860 176 V CB 1.478 33.297 31.823 -0.007 0.000 0.991 176 V HN 0.658 nan 8.190 nan 0.000 0.427 177 R N 2.672 123.305 120.500 0.222 0.000 2.837 177 R HA 0.557 4.898 4.340 0.002 0.000 0.271 177 R C -0.747 175.627 176.300 0.124 0.000 0.993 177 R CA -1.059 55.123 56.100 0.137 0.000 0.931 177 R CB 1.814 32.163 30.300 0.082 0.000 1.206 177 R HN 0.582 nan 8.270 nan 0.000 0.474 178 K N 0.924 121.360 120.400 0.061 0.000 2.382 178 K HA 0.350 4.671 4.320 0.002 0.000 0.275 178 K C -0.137 176.523 176.600 0.101 0.000 1.009 178 K CA 0.019 56.343 56.287 0.063 0.000 0.970 178 K CB 0.793 33.298 32.500 0.008 0.000 0.934 178 K HN 0.611 nan 8.250 nan 0.000 0.479 179 A N 3.840 126.750 122.820 0.150 0.000 2.276 179 A HA 0.418 4.739 4.320 0.002 0.000 0.316 179 A C -0.413 177.213 177.584 0.070 0.000 1.229 179 A CA -0.745 51.399 52.037 0.179 0.000 0.851 179 A CB 0.331 19.534 19.000 0.338 0.000 1.165 179 A HN 0.547 nan 8.150 nan 0.000 0.513 180 L N 0.000 121.239 121.223 0.027 0.000 2.949 180 L HA 0.000 4.341 4.340 0.002 0.000 0.249 180 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 180 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502