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 2med_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQFN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.573 176.600 -0.046 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.356 32.500 -0.239 0.000 1.064 2 V N 5.008 124.888 119.914 -0.057 0.000 2.311 2 V HA 0.401 4.523 4.120 0.004 0.000 0.275 2 V C -0.293 175.809 176.094 0.013 0.000 1.022 2 V CA -0.571 61.753 62.300 0.041 0.000 0.830 2 V CB 0.210 32.056 31.823 0.038 0.000 1.012 2 V HN 0.560 nan 8.190 nan 0.000 0.452 3 F N 2.579 122.539 119.950 0.016 0.000 2.459 3 F HA 0.254 4.783 4.527 0.003 0.000 0.346 3 F C 1.170 176.936 175.800 -0.056 0.000 1.128 3 F CA 0.115 58.087 58.000 -0.047 0.000 1.268 3 F CB 0.621 39.546 39.000 -0.125 0.000 1.161 3 F HN 0.462 nan 8.300 nan 0.000 0.583 4 E N 1.889 122.154 120.200 0.107 0.000 2.313 4 E HA 0.164 4.516 4.350 0.004 0.000 0.272 4 E C 1.011 177.562 176.600 -0.081 0.000 1.038 4 E CA -0.577 55.844 56.400 0.035 0.000 0.863 4 E CB 1.232 30.943 29.700 0.017 0.000 1.060 4 E HN 0.551 nan 8.360 nan 0.000 0.402 5 R N 1.689 122.104 120.500 -0.141 0.000 2.115 5 R HA -0.243 4.099 4.340 0.004 0.000 0.239 5 R C 1.753 177.941 176.300 -0.186 0.000 1.133 5 R CA 2.415 58.343 56.100 -0.287 0.000 0.935 5 R CB -0.465 29.804 30.300 -0.053 0.000 0.853 5 R HN 0.664 nan 8.270 nan 0.000 0.433 6 c N 0.445 119.003 118.600 -0.071 0.000 2.432 6 c HA -0.013 4.559 4.570 0.004 0.000 0.280 6 c C 2.532 176.605 174.090 -0.028 0.000 1.353 6 c CA 0.631 56.937 56.329 -0.039 0.000 1.766 6 c CB -0.819 41.684 42.510 -0.011 0.000 1.924 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.806 121.006 120.200 -0.001 0.000 2.051 7 E HA -0.238 4.114 4.350 0.004 0.000 0.192 7 E C 2.071 178.714 176.600 0.071 0.000 0.991 7 E CA 1.152 57.593 56.400 0.067 0.000 0.799 7 E CB -0.192 29.582 29.700 0.124 0.000 0.748 7 E HN 0.506 nan 8.360 nan 0.000 0.449 8 L N 1.020 122.227 121.223 -0.025 0.000 2.046 8 L HA -0.085 4.257 4.340 0.004 0.000 0.208 8 L C 2.318 179.047 176.870 -0.235 0.000 1.077 8 L CA 2.209 56.849 54.840 -0.332 0.000 0.747 8 L CB -0.807 40.881 42.059 -0.619 0.000 0.896 8 L HN 0.182 nan 8.230 nan 0.000 0.432 9 A N -0.273 122.454 122.820 -0.154 0.000 1.883 9 A HA -0.251 4.071 4.320 0.004 0.000 0.217 9 A C 2.441 179.995 177.584 -0.049 0.000 1.186 9 A CA 2.034 54.025 52.037 -0.075 0.000 0.624 9 A CB -0.601 18.381 19.000 -0.031 0.000 0.822 9 A HN 0.523 nan 8.150 nan 0.000 0.444 10 R N -1.148 119.331 120.500 -0.035 0.000 2.092 10 R HA -0.079 4.263 4.340 0.004 0.000 0.231 10 R C 2.282 178.566 176.300 -0.025 0.000 1.119 10 R CA 1.734 57.824 56.100 -0.016 0.000 0.970 10 R CB -0.710 29.590 30.300 0.000 0.000 0.864 10 R HN 0.560 nan 8.270 nan 0.000 0.440 11 T N 1.747 116.278 114.554 -0.038 0.000 2.708 11 T HA -0.075 4.277 4.350 0.004 0.000 0.266 11 T C 1.902 176.548 174.700 -0.089 0.000 1.037 11 T CA 1.000 63.074 62.100 -0.045 0.000 1.146 11 T CB -0.135 68.712 68.868 -0.034 0.000 0.865 11 T HN 0.134 nan 8.240 nan 0.000 0.435 12 L N 0.543 121.688 121.223 -0.129 0.000 2.083 12 L HA -0.082 4.260 4.340 0.004 0.000 0.209 12 L C 2.686 179.491 176.870 -0.107 0.000 1.083 12 L CA 1.300 56.053 54.840 -0.145 0.000 0.752 12 L CB -0.455 41.518 42.059 -0.143 0.000 0.899 12 L HN 0.219 nan 8.230 nan 0.000 0.433 13 K N 0.409 120.775 120.400 -0.057 0.000 2.057 13 K HA -0.198 4.124 4.320 0.004 0.000 0.206 13 K C 2.332 178.914 176.600 -0.029 0.000 1.050 13 K CA 1.131 57.402 56.287 -0.026 0.000 0.935 13 K CB 0.018 32.517 32.500 -0.002 0.000 0.715 13 K HN 0.064 nan 8.250 nan 0.000 0.439 14 R N 0.428 120.909 120.500 -0.032 0.000 2.152 14 R HA -0.027 4.316 4.340 0.004 0.000 0.232 14 R C 1.599 177.875 176.300 -0.039 0.000 1.117 14 R CA 0.968 57.053 56.100 -0.025 0.000 0.981 14 R CB -0.021 30.269 30.300 -0.017 0.000 0.870 14 R HN 0.213 nan 8.270 nan 0.000 0.451 15 L N -0.183 121.000 121.223 -0.068 0.000 2.612 15 L HA 0.208 4.550 4.340 0.004 0.000 0.230 15 L C 0.871 177.672 176.870 -0.116 0.000 1.140 15 L CA 0.398 55.182 54.840 -0.094 0.000 0.896 15 L CB 0.306 42.291 42.059 -0.123 0.000 1.065 15 L HN 0.486 nan 8.230 nan 0.000 0.447 16 G N -0.179 108.575 108.800 -0.077 0.000 2.198 16 G HA2 -0.285 3.678 3.960 0.004 0.000 0.257 16 G HA3 -0.285 3.678 3.960 0.004 0.000 0.257 16 G C 0.775 175.640 174.900 -0.058 0.000 1.042 16 G CA 0.214 45.289 45.100 -0.042 0.000 0.791 16 G HN 0.169 nan 8.290 nan 0.000 0.502 17 M N -0.069 119.452 119.600 -0.132 0.000 2.476 17 M HA 0.126 4.608 4.480 0.004 0.000 0.262 17 M C 0.908 177.268 176.300 0.102 0.000 1.111 17 M CA 0.250 55.427 55.300 -0.206 0.000 1.127 17 M CB -0.468 31.783 32.600 -0.582 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.129 121.594 120.400 0.108 0.000 2.349 18 D HA 0.302 4.944 4.640 0.004 0.000 0.266 18 D C 1.202 177.613 176.300 0.184 0.000 1.293 18 D CA 1.340 55.442 54.000 0.170 0.000 0.926 18 D CB 0.150 41.013 40.800 0.105 0.000 1.090 18 D HN 0.563 nan 8.370 nan 0.000 0.502 19 G N 3.610 112.544 108.800 0.224 0.000 2.179 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.260 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.260 19 G C 0.290 175.290 174.900 0.167 0.000 0.977 19 G CA 0.165 45.356 45.100 0.153 0.000 0.641 19 G HN 0.601 nan 8.290 nan 0.000 0.533 20 Y N 2.654 123.060 120.300 0.177 0.000 2.745 20 Y HA 0.335 4.887 4.550 0.004 0.000 0.335 20 Y C 1.479 177.466 175.900 0.146 0.000 1.212 20 Y CA 0.508 58.700 58.100 0.154 0.000 1.535 20 Y CB 0.306 38.862 38.460 0.160 0.000 1.220 20 Y HN 0.352 nan 8.280 nan 0.000 0.531 21 R N 4.105 124.330 120.500 -0.460 0.000 3.516 21 R HA -0.205 4.137 4.340 0.004 0.000 0.271 21 R C 0.984 177.208 176.300 -0.127 0.000 1.098 21 R CA 0.942 56.858 56.100 -0.306 0.000 0.732 21 R CB -2.241 27.892 30.300 -0.279 0.000 1.152 21 R HN 1.426 nan 8.270 nan 0.000 0.455 22 G N -0.485 108.266 108.800 -0.081 0.000 2.155 22 G HA2 -0.327 3.635 3.960 0.004 0.000 0.257 22 G HA3 -0.327 3.635 3.960 0.004 0.000 0.257 22 G C 0.253 175.119 174.900 -0.056 0.000 0.983 22 G CA 0.424 45.491 45.100 -0.054 0.000 0.676 22 G HN 0.442 nan 8.290 nan 0.000 0.528 23 I N 2.379 122.926 120.570 -0.037 0.000 2.312 23 I HA 0.388 4.560 4.170 0.004 0.000 0.290 23 I C 1.138 177.253 176.117 -0.004 0.000 1.008 23 I CA -0.311 60.897 61.300 -0.154 0.000 1.226 23 I CB 1.493 39.216 38.000 -0.462 0.000 1.371 23 I HN 0.308 nan 8.210 nan 0.000 0.468 24 S N 5.475 121.167 115.700 -0.013 0.000 2.584 24 S HA 0.096 4.569 4.470 0.004 0.000 0.270 24 S C 0.990 175.695 174.600 0.174 0.000 1.346 24 S CA -0.637 57.617 58.200 0.089 0.000 1.018 24 S CB 1.196 64.439 63.200 0.072 0.000 0.899 24 S HN 0.606 nan 8.310 nan 0.000 0.542 25 L N 2.270 123.630 121.223 0.229 0.000 2.042 25 L HA -0.000 4.342 4.340 0.004 0.000 0.210 25 L C 2.673 179.678 176.870 0.225 0.000 1.076 25 L CA 2.447 57.453 54.840 0.277 0.000 0.749 25 L CB -1.628 40.532 42.059 0.169 0.000 0.893 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.731 122.189 122.820 0.167 0.000 1.978 26 A HA -0.241 4.081 4.320 0.004 0.000 0.220 26 A C 2.136 179.789 177.584 0.115 0.000 1.170 26 A CA 1.953 54.093 52.037 0.173 0.000 0.636 26 A CB -0.761 18.352 19.000 0.189 0.000 0.810 26 A HN 0.647 nan 8.150 nan 0.000 0.448 27 N N -1.261 117.486 118.700 0.079 0.000 2.216 27 N HA -0.149 4.593 4.740 0.004 0.000 0.183 27 N C 1.608 177.096 175.510 -0.037 0.000 1.017 27 N CA 1.307 54.381 53.050 0.040 0.000 0.861 27 N CB -0.333 38.129 38.487 -0.042 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.150 122.434 121.300 -0.028 0.000 2.381 28 W HA 0.025 4.686 4.660 0.003 0.000 0.301 28 W C 2.406 178.925 176.519 0.001 0.000 1.205 28 W CA 0.120 57.416 57.345 -0.082 0.000 1.285 28 W CB -0.131 29.279 29.460 -0.083 0.000 1.133 28 W HN -0.011 nan 8.180 nan 0.000 0.521 29 M N -0.693 119.039 119.600 0.221 0.000 2.086 29 M HA -0.209 4.273 4.480 0.004 0.000 0.261 29 M C 2.225 178.488 176.300 -0.062 0.000 1.067 29 M CA 1.287 56.666 55.300 0.132 0.000 1.116 29 M CB -1.979 30.708 32.600 0.145 0.000 1.348 29 M HN 0.203 nan 8.290 nan 0.000 0.407 30 c N 0.624 118.990 118.600 -0.390 0.000 2.413 30 c HA -0.171 4.402 4.570 0.004 0.000 0.276 30 c C 2.837 176.871 174.090 -0.094 0.000 1.248 30 c CA 0.970 56.882 56.329 -0.696 0.000 1.742 30 c CB -1.270 40.910 42.510 -0.550 0.000 2.017 30 c HN 0.534 nan 8.230 nan 0.000 0.481 31 L N 2.044 123.288 121.223 0.034 0.000 1.994 31 L HA 0.046 4.389 4.340 0.004 0.000 0.208 31 L C 2.664 179.565 176.870 0.051 0.000 1.071 31 L CA 2.719 57.593 54.840 0.055 0.000 0.745 31 L CB -1.013 40.973 42.059 -0.123 0.000 0.892 31 L HN 0.341 nan 8.230 nan 0.000 0.431 32 A N -0.571 122.333 122.820 0.141 0.000 1.933 32 A HA -0.252 4.071 4.320 0.004 0.000 0.218 32 A C 2.305 179.810 177.584 -0.131 0.000 1.175 32 A CA 1.933 53.997 52.037 0.046 0.000 0.628 32 A CB -0.634 18.409 19.000 0.072 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.658 119.594 120.400 -0.246 0.000 2.002 33 K HA -0.174 4.148 4.320 0.004 0.000 0.209 33 K C 1.522 177.693 176.600 -0.714 0.000 1.048 33 K CA 1.998 57.812 56.287 -0.790 0.000 0.930 33 K CB -0.662 31.436 32.500 -0.671 0.000 0.714 33 K HN 0.614 nan 8.250 nan 0.000 0.438 34 W N 1.065 122.269 121.300 -0.160 0.000 2.584 34 W HA 0.075 4.736 4.660 0.001 0.000 0.264 34 W C 1.999 178.473 176.519 -0.074 0.000 1.264 34 W CA 0.180 57.466 57.345 -0.099 0.000 1.306 34 W CB 0.247 29.668 29.460 -0.067 0.000 1.110 34 W HN 0.121 nan 8.180 nan 0.000 0.606 35 E N -0.329 119.906 120.200 0.058 0.000 2.076 35 E HA -0.089 4.263 4.350 0.004 0.000 0.190 35 E C 1.886 178.482 176.600 -0.007 0.000 0.979 35 E CA 1.747 58.174 56.400 0.044 0.000 0.807 35 E CB -0.345 29.357 29.700 0.003 0.000 0.761 35 E HN 0.316 nan 8.360 nan 0.000 0.454 36 S N -2.598 113.048 115.700 -0.090 0.000 2.820 36 S HA 0.321 4.793 4.470 0.004 0.000 0.265 36 S C 1.232 175.742 174.600 -0.150 0.000 1.043 36 S CA 0.407 58.555 58.200 -0.086 0.000 1.245 36 S CB 0.940 64.102 63.200 -0.063 0.000 1.187 36 S HN 0.230 nan 8.310 nan 0.000 0.673 37 G N 1.432 110.044 108.800 -0.315 0.000 2.198 37 G HA2 -0.293 3.670 3.960 0.004 0.000 0.257 37 G HA3 -0.293 3.670 3.960 0.004 0.000 0.257 37 G C 0.237 174.958 174.900 -0.297 0.000 1.042 37 G CA 0.072 44.908 45.100 -0.440 0.000 0.791 37 G HN 0.974 nan 8.290 nan 0.000 0.502 38 Y N -2.992 117.252 120.300 -0.094 0.000 3.929 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.225 38 Y C 0.775 176.698 175.900 0.038 0.000 1.200 38 Y CA 0.409 58.478 58.100 -0.053 0.000 1.791 38 Y CB -2.245 36.221 38.460 0.010 0.000 1.561 38 Y HN 0.684 nan 8.280 nan 0.000 0.657 39 N N 0.772 119.532 118.700 0.099 0.000 2.469 39 N HA 0.294 5.036 4.740 0.004 0.000 0.253 39 N C 1.002 176.556 175.510 0.074 0.000 0.970 39 N CA 0.339 53.442 53.050 0.088 0.000 0.940 39 N CB 1.166 39.676 38.487 0.038 0.000 1.128 39 N HN 0.241 nan 8.380 nan 0.000 0.503 40 T N 1.246 115.867 114.554 0.112 0.000 2.962 40 T HA -0.150 4.202 4.350 0.004 0.000 0.270 40 T C 1.258 176.017 174.700 0.099 0.000 1.088 40 T CA 0.963 63.125 62.100 0.103 0.000 1.127 40 T CB -0.104 68.848 68.868 0.140 0.000 0.883 40 T HN 0.668 nan 8.240 nan 0.000 0.493 41 R N 1.405 121.955 120.500 0.082 0.000 2.388 41 R HA 0.651 4.994 4.340 0.004 0.000 0.247 41 R C 0.721 177.072 176.300 0.086 0.000 0.931 41 R CA 0.010 56.163 56.100 0.089 0.000 1.082 41 R CB -0.333 30.006 30.300 0.066 0.000 1.135 41 R HN 0.301 nan 8.270 nan 0.000 0.525 42 A N 1.430 124.295 122.820 0.075 0.000 2.524 42 A HA 0.340 4.662 4.320 0.004 0.000 0.250 42 A C 0.158 177.779 177.584 0.062 0.000 1.078 42 A CA 0.347 52.418 52.037 0.056 0.000 0.761 42 A CB 0.037 19.059 19.000 0.037 0.000 1.012 42 A HN 0.534 nan 8.150 nan 0.000 0.500 43 T N 0.100 114.669 114.554 0.025 0.000 2.900 43 T HA 0.685 5.037 4.350 0.004 0.000 0.295 43 T C -0.852 173.824 174.700 -0.040 0.000 1.044 43 T CA -0.915 61.155 62.100 -0.050 0.000 0.995 43 T CB 1.599 70.424 68.868 -0.072 0.000 1.072 43 T HN 0.523 nan 8.240 nan 0.000 0.473 44 N N 0.534 119.188 118.700 -0.077 0.000 2.519 44 N HA 0.363 5.105 4.740 0.004 0.000 0.291 44 N C -2.101 173.415 175.510 0.010 0.000 1.107 44 N CA -0.575 52.471 53.050 -0.005 0.000 0.904 44 N CB 1.354 39.848 38.487 0.012 0.000 1.500 44 N HN 0.741 nan 8.380 nan 0.000 0.510 45 Y N 2.618 122.880 120.300 -0.063 0.000 2.335 45 Y HA 0.391 4.942 4.550 0.003 0.000 0.331 45 Y C -0.432 175.460 175.900 -0.013 0.000 1.094 45 Y CA -0.339 57.734 58.100 -0.045 0.000 1.253 45 Y CB 0.595 39.038 38.460 -0.029 0.000 1.203 45 Y HN 0.445 nan 8.280 nan 0.000 0.508 46 N N 5.958 124.257 118.700 -0.668 0.000 2.609 46 N HA 0.249 4.991 4.740 0.004 0.000 0.234 46 N C 0.433 175.452 175.510 -0.818 0.000 1.001 46 N CA 0.279 53.032 53.050 -0.494 0.000 0.926 46 N CB 1.633 39.964 38.487 -0.260 0.000 1.130 46 N HN 0.861 nan 8.380 nan 0.000 0.510 47 A N 1.892 124.342 122.820 -0.617 0.000 1.972 47 A HA -0.074 4.248 4.320 0.004 0.000 0.219 47 A C 2.080 179.568 177.584 -0.160 0.000 1.169 47 A CA 1.838 53.681 52.037 -0.323 0.000 0.635 47 A CB -0.601 18.433 19.000 0.057 0.000 0.810 47 A HN 0.594 nan 8.150 nan 0.000 0.446 48 G N 0.248 108.965 108.800 -0.138 0.000 2.448 48 G HA2 -0.174 3.789 3.960 0.004 0.000 0.219 48 G HA3 -0.174 3.789 3.960 0.004 0.000 0.219 48 G C 0.910 175.767 174.900 -0.071 0.000 1.127 48 G CA 1.486 46.543 45.100 -0.073 0.000 0.766 48 G HN 0.723 nan 8.290 nan 0.000 0.552 49 D N -2.328 118.003 120.400 -0.116 0.000 2.539 49 D HA 0.057 4.700 4.640 0.004 0.000 0.232 49 D C 0.998 177.247 176.300 -0.085 0.000 1.256 49 D CA -0.545 53.407 54.000 -0.079 0.000 0.810 49 D CB -0.320 40.444 40.800 -0.060 0.000 1.090 49 D HN 0.234 nan 8.370 nan 0.000 0.519 50 R N -0.036 120.380 120.500 -0.141 0.000 3.776 50 R HA -0.131 4.211 4.340 0.004 0.000 0.312 50 R C -0.283 176.018 176.300 0.000 0.000 1.181 50 R CA 1.028 57.108 56.100 -0.033 0.000 0.836 50 R CB -2.893 27.458 30.300 0.085 0.000 1.324 50 R HN 0.514 nan 8.270 nan 0.000 0.501 51 S N -1.065 114.560 115.700 -0.125 0.000 2.664 51 S HA 0.761 5.233 4.470 0.004 0.000 0.304 51 S C 0.025 174.608 174.600 -0.030 0.000 1.099 51 S CA -0.598 57.588 58.200 -0.023 0.000 1.003 51 S CB 2.902 66.079 63.200 -0.039 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.525 52 T N 1.570 116.166 114.554 0.071 0.000 2.893 52 T HA 0.488 4.840 4.350 0.004 0.000 0.293 52 T C -1.711 172.926 174.700 -0.104 0.000 1.027 52 T CA -0.726 61.341 62.100 -0.056 0.000 0.988 52 T CB 1.391 70.157 68.868 -0.170 0.000 1.043 52 T HN 0.625 nan 8.240 nan 0.000 0.461 53 D N 1.815 122.135 120.400 -0.133 0.000 2.198 53 D HA 0.369 5.012 4.640 0.004 0.000 0.245 53 D C -0.893 175.354 176.300 -0.088 0.000 1.079 53 D CA 0.021 54.046 54.000 0.042 0.000 0.854 53 D CB 1.065 41.925 40.800 0.101 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.415 120.875 120.300 0.266 0.000 2.376 54 Y HA 0.501 5.054 4.550 0.005 0.000 0.340 54 Y C 1.148 177.213 175.900 0.275 0.000 0.965 54 Y CA -0.362 57.888 58.100 0.250 0.000 1.078 54 Y CB 2.141 40.757 38.460 0.260 0.000 1.193 54 Y HN 0.645 nan 8.280 nan 0.000 0.452 55 G N 1.949 110.950 108.800 0.335 0.000 2.681 55 G HA2 -0.294 3.668 3.960 0.004 0.000 0.220 55 G HA3 -0.294 3.668 3.960 0.004 0.000 0.220 55 G C 0.579 175.527 174.900 0.080 0.000 1.353 55 G CA -0.087 45.152 45.100 0.233 0.000 0.872 55 G HN 0.856 nan 8.290 nan 0.000 0.557 56 I N -1.014 119.531 120.570 -0.042 0.000 2.335 56 I HA 0.000 4.172 4.170 0.004 0.000 0.251 56 I C 1.979 177.822 176.117 -0.457 0.000 1.129 56 I CA 1.908 63.031 61.300 -0.294 0.000 1.402 56 I CB -0.138 37.577 38.000 -0.475 0.000 1.069 56 I HN 0.377 nan 8.210 nan 0.000 0.424 57 F N 0.649 120.500 119.950 -0.165 0.000 2.695 57 F HA 0.246 4.776 4.527 0.004 0.000 0.303 57 F C 0.617 176.217 175.800 -0.334 0.000 1.091 57 F CA -0.499 57.238 58.000 -0.439 0.000 1.300 57 F CB -0.195 38.351 39.000 -0.756 0.000 1.071 57 F HN -0.008 nan 8.300 nan 0.000 0.578 58 Q N 0.531 120.333 119.800 0.004 0.000 2.454 58 Q HA -0.225 4.118 4.340 0.004 0.000 0.341 58 Q C -0.937 175.221 176.000 0.264 0.000 1.437 58 Q CA 0.531 56.432 55.803 0.162 0.000 0.935 58 Q CB -2.159 26.680 28.738 0.168 0.000 1.164 58 Q HN 0.287 nan 8.270 nan 0.000 0.373 59 F N 1.183 121.417 119.950 0.474 0.000 2.495 59 F HA 0.132 4.662 4.527 0.004 0.000 0.365 59 F C 1.625 177.736 175.800 0.519 0.000 1.090 59 F CA -0.218 58.075 58.000 0.487 0.000 1.235 59 F CB 0.426 39.679 39.000 0.421 0.000 1.119 59 F HN 0.102 nan 8.300 nan 0.000 0.562 60 N N 1.473 120.616 118.700 0.738 0.000 2.497 60 N HA -0.038 4.704 4.740 0.004 0.000 0.271 60 N C 0.961 176.725 175.510 0.423 0.000 1.142 60 N CA 0.171 53.526 53.050 0.508 0.000 0.965 60 N CB 1.161 39.910 38.487 0.436 0.000 1.077 60 N HN 0.730 nan 8.380 nan 0.000 0.462 61 S N 3.420 119.323 115.700 0.337 0.000 2.507 61 S HA -0.118 4.354 4.470 0.004 0.000 0.235 61 S C 1.655 176.241 174.600 -0.023 0.000 0.988 61 S CA 0.507 58.847 58.200 0.233 0.000 0.944 61 S CB -0.026 63.382 63.200 0.346 0.000 0.762 61 S HN 0.699 nan 8.310 nan 0.000 0.526 62 R N -0.479 119.893 120.500 -0.213 0.000 2.193 62 R HA 0.048 4.390 4.340 0.004 0.000 0.213 62 R C 0.919 176.695 176.300 -0.872 0.000 1.055 62 R CA 1.194 56.935 56.100 -0.599 0.000 0.995 62 R CB -0.025 29.734 30.300 -0.902 0.000 0.893 62 R HN 0.612 nan 8.270 nan 0.000 0.459 63 Y N -3.444 116.656 120.300 -0.332 0.000 2.652 63 Y HA 0.166 4.718 4.550 0.003 0.000 0.275 63 Y C 1.171 176.594 175.900 -0.794 0.000 1.133 63 Y CA -0.470 57.192 58.100 -0.730 0.000 1.246 63 Y CB -0.147 37.543 38.460 -1.283 0.000 1.334 63 Y HN -0.006 nan 8.280 nan 0.000 0.493 64 W N 0.134 121.530 121.300 0.160 0.000 2.683 64 W HA 0.293 4.955 4.660 0.003 0.000 0.267 64 W C 0.512 177.003 176.519 -0.046 0.000 1.243 64 W CA 0.169 57.545 57.345 0.051 0.000 1.380 64 W CB 0.242 29.775 29.460 0.122 0.000 1.063 64 W HN 0.018 nan 8.180 nan 0.000 0.599 65 c N -0.679 118.014 118.600 0.155 0.000 3.171 65 c HA 0.647 5.219 4.570 0.004 0.000 0.308 65 c C -0.646 173.439 174.090 -0.009 0.000 1.334 65 c CA -1.366 54.983 56.329 0.032 0.000 1.473 65 c CB 1.000 43.502 42.510 -0.013 0.000 1.866 65 c HN 0.152 nan 8.230 nan 0.000 0.465 66 N N 0.953 119.629 118.700 -0.041 0.000 2.425 66 N HA 0.462 5.204 4.740 0.004 0.000 0.268 66 N C 0.094 175.569 175.510 -0.058 0.000 0.991 66 N CA -0.058 52.972 53.050 -0.034 0.000 0.931 66 N CB 1.036 39.512 38.487 -0.018 0.000 1.130 66 N HN 0.864 nan 8.380 nan 0.000 0.493 67 D N 2.093 122.482 120.400 -0.019 0.000 2.469 67 D HA 0.195 4.838 4.640 0.004 0.000 0.213 67 D C 1.179 177.500 176.300 0.035 0.000 1.135 67 D CA 0.353 54.355 54.000 0.002 0.000 0.834 67 D CB -0.290 40.566 40.800 0.092 0.000 1.009 67 D HN 0.672 nan 8.370 nan 0.000 0.507 68 G N 1.977 110.791 108.800 0.023 0.000 2.284 68 G HA2 -0.437 3.525 3.960 0.004 0.000 0.261 68 G HA3 -0.437 3.525 3.960 0.004 0.000 0.261 68 G C 1.023 175.942 174.900 0.031 0.000 0.997 68 G CA 0.885 45.997 45.100 0.021 0.000 0.621 68 G HN 0.620 nan 8.290 nan 0.000 0.534 69 K N -0.083 120.349 120.400 0.054 0.000 2.358 69 K HA 0.398 4.720 4.320 0.004 0.000 0.200 69 K C 0.153 176.794 176.600 0.067 0.000 1.030 69 K CA 0.500 56.822 56.287 0.059 0.000 1.097 69 K CB 0.430 32.972 32.500 0.070 0.000 0.862 69 K HN 0.202 nan 8.250 nan 0.000 0.534 70 T N 4.013 118.601 114.554 0.056 0.000 2.728 70 T HA 0.282 4.634 4.350 0.004 0.000 0.296 70 T C -2.536 172.158 174.700 -0.009 0.000 0.940 70 T CA -1.504 60.616 62.100 0.033 0.000 1.013 70 T CB 1.252 70.134 68.868 0.022 0.000 0.912 70 T HN 0.034 nan 8.240 nan 0.000 0.484 71 P HA 0.257 nan 4.420 nan 0.000 0.268 71 P C 0.943 178.207 177.300 -0.059 0.000 1.205 71 P CA 0.224 63.308 63.100 -0.026 0.000 0.771 71 P CB 0.308 31.999 31.700 -0.015 0.000 0.858 72 G N 1.442 110.209 108.800 -0.055 0.000 2.390 72 G HA2 -0.077 3.885 3.960 0.004 0.000 0.299 72 G HA3 -0.077 3.885 3.960 0.004 0.000 0.299 72 G C 0.372 175.198 174.900 -0.123 0.000 1.002 72 G CA 0.174 45.230 45.100 -0.073 0.000 0.979 72 G HN 0.813 nan 8.290 nan 0.000 0.513 73 A N -1.215 121.533 122.820 -0.120 0.000 2.295 73 A HA 0.956 5.278 4.320 0.004 0.000 0.318 73 A C 0.582 178.084 177.584 -0.137 0.000 1.134 73 A CA 0.066 51.998 52.037 -0.174 0.000 0.827 73 A CB 1.687 20.605 19.000 -0.137 0.000 1.136 73 A HN 1.837 nan 8.150 nan 0.000 0.493 74 V N -0.873 118.935 119.914 -0.177 0.000 3.158 74 V HA 0.769 4.892 4.120 0.004 0.000 0.315 74 V C -0.394 175.623 176.094 -0.128 0.000 1.148 74 V CA -0.900 61.326 62.300 -0.124 0.000 1.042 74 V CB 2.071 33.823 31.823 -0.117 0.000 1.101 74 V HN 0.822 nan 8.190 nan 0.000 0.448 75 N N 0.269 118.912 118.700 -0.096 0.000 2.752 75 N HA 0.506 5.248 4.740 0.004 0.000 0.260 75 N C 0.575 175.956 175.510 -0.216 0.000 1.562 75 N CA 0.205 53.200 53.050 -0.092 0.000 0.788 75 N CB 0.995 39.471 38.487 -0.019 0.000 1.192 75 N HN 1.012 nan 8.380 nan 0.000 0.503 76 A N 0.191 122.890 122.820 -0.202 0.000 2.024 76 A HA -0.113 4.209 4.320 0.004 0.000 0.220 76 A C 1.825 179.212 177.584 -0.329 0.000 1.164 76 A CA 1.243 53.141 52.037 -0.232 0.000 0.643 76 A CB -0.470 18.502 19.000 -0.047 0.000 0.806 76 A HN 0.644 nan 8.150 nan 0.000 0.451 77 c N -1.792 116.725 118.600 -0.139 0.000 2.626 77 c HA 0.244 4.817 4.570 0.004 0.000 0.266 77 c C 0.597 174.605 174.090 -0.138 0.000 1.317 77 c CA 0.084 56.339 56.329 -0.123 0.000 1.716 77 c CB -2.023 40.442 42.510 -0.074 0.000 1.819 77 c HN 0.806 nan 8.230 nan 0.000 0.578 78 H N -0.735 118.353 119.070 0.030 0.000 2.677 78 H HA -0.146 4.412 4.556 0.004 0.000 0.321 78 H C -0.481 174.840 175.328 -0.011 0.000 1.171 78 H CA 0.285 56.337 56.048 0.006 0.000 1.139 78 H CB -1.703 28.064 29.762 0.007 0.000 1.515 78 H HN 0.467 nan 8.280 nan 0.000 0.423 79 L N -0.416 120.826 121.223 0.030 0.000 2.424 79 L HA 0.463 4.805 4.340 0.004 0.000 0.258 79 L C 0.300 177.151 176.870 -0.030 0.000 0.995 79 L CA -0.967 53.870 54.840 -0.005 0.000 0.821 79 L CB 2.166 44.198 42.059 -0.045 0.000 1.383 79 L HN 0.206 nan 8.230 nan 0.000 0.410 80 S N -0.489 115.186 115.700 -0.041 0.000 2.580 80 S HA 0.096 4.568 4.470 0.004 0.000 0.274 80 S C 1.061 175.582 174.600 -0.132 0.000 1.329 80 S CA -0.649 57.509 58.200 -0.070 0.000 1.036 80 S CB 1.008 64.177 63.200 -0.051 0.000 0.919 80 S HN 0.711 nan 8.310 nan 0.000 0.515 81 c N 3.332 121.786 118.600 -0.245 0.000 2.419 81 c HA -0.015 4.557 4.570 0.004 0.000 0.283 81 c C 3.022 176.902 174.090 -0.351 0.000 1.373 81 c CA 0.978 57.016 56.329 -0.484 0.000 1.781 81 c CB -1.867 39.933 42.510 -1.184 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.972 116.557 115.700 -0.192 0.000 2.383 82 S HA -0.150 4.322 4.470 0.004 0.000 0.229 82 S C 2.046 176.632 174.600 -0.023 0.000 1.030 82 S CA 1.509 59.669 58.200 -0.066 0.000 1.002 82 S CB -0.247 62.933 63.200 -0.034 0.000 0.829 82 S HN 0.655 nan 8.310 nan 0.000 0.467 83 A N 0.846 123.644 122.820 -0.036 0.000 2.019 83 A HA 0.114 4.436 4.320 0.004 0.000 0.219 83 A C 1.852 179.448 177.584 0.020 0.000 1.164 83 A CA 1.029 53.060 52.037 -0.010 0.000 0.644 83 A CB -0.519 18.467 19.000 -0.024 0.000 0.805 83 A HN 0.598 nan 8.150 nan 0.000 0.449 84 L N -0.822 120.419 121.223 0.031 0.000 2.612 84 L HA 0.180 4.523 4.340 0.004 0.000 0.230 84 L C 0.891 177.867 176.870 0.177 0.000 1.140 84 L CA 0.047 54.965 54.840 0.130 0.000 0.896 84 L CB -0.026 42.157 42.059 0.207 0.000 1.065 84 L HN 0.318 nan 8.230 nan 0.000 0.447 85 L N -1.099 120.200 121.223 0.127 0.000 2.906 85 L HA 0.220 4.562 4.340 0.004 0.000 0.255 85 L C 0.523 177.448 176.870 0.092 0.000 1.166 85 L CA -0.150 54.771 54.840 0.135 0.000 0.977 85 L CB 0.257 42.405 42.059 0.148 0.000 1.313 85 L HN 0.274 nan 8.230 nan 0.000 0.549 86 Q N 0.102 119.949 119.800 0.077 0.000 2.382 86 Q HA 0.046 4.389 4.340 0.004 0.000 0.229 86 Q C 0.099 176.139 176.000 0.066 0.000 1.006 86 Q CA -0.457 55.380 55.803 0.057 0.000 0.916 86 Q CB 1.283 30.048 28.738 0.045 0.000 1.235 86 Q HN 0.006 nan 8.270 nan 0.000 0.512 87 D N 0.192 120.617 120.400 0.042 0.000 2.183 87 D HA -0.091 4.551 4.640 0.004 0.000 0.203 87 D C 0.153 176.497 176.300 0.073 0.000 0.969 87 D CA 0.850 54.867 54.000 0.028 0.000 0.842 87 D CB 0.066 40.847 40.800 -0.031 0.000 0.957 87 D HN 0.350 nan 8.370 nan 0.000 0.484 88 N N 1.289 120.026 118.700 0.062 0.000 2.430 88 N HA 0.015 4.757 4.740 0.004 0.000 0.265 88 N C 0.905 176.468 175.510 0.089 0.000 1.100 88 N CA -0.087 53.008 53.050 0.075 0.000 0.961 88 N CB 0.814 39.325 38.487 0.040 0.000 1.075 88 N HN 0.124 nan 8.380 nan 0.000 0.478 89 I N 1.386 122.022 120.570 0.110 0.000 3.812 89 I HA 0.194 4.367 4.170 0.004 0.000 0.320 89 I C 1.553 177.687 176.117 0.029 0.000 1.276 89 I CA -0.253 61.086 61.300 0.066 0.000 1.164 89 I CB 0.025 38.030 38.000 0.009 0.000 1.009 89 I HN 0.335 nan 8.210 nan 0.000 0.431 90 A N 2.057 124.887 122.820 0.017 0.000 1.892 90 A HA -0.241 4.082 4.320 0.004 0.000 0.218 90 A C 1.941 179.514 177.584 -0.018 0.000 1.188 90 A CA 2.385 54.416 52.037 -0.011 0.000 0.631 90 A CB -0.653 18.342 19.000 -0.009 0.000 0.822 90 A HN 0.503 nan 8.150 nan 0.000 0.447 91 D N -0.192 120.205 120.400 -0.006 0.000 2.117 91 D HA -0.030 4.612 4.640 0.004 0.000 0.197 91 D C 2.247 178.527 176.300 -0.032 0.000 0.987 91 D CA 1.489 55.474 54.000 -0.025 0.000 0.829 91 D CB -0.471 40.318 40.800 -0.018 0.000 0.961 91 D HN 0.438 nan 8.370 nan 0.000 0.460 92 A N 0.624 123.471 122.820 0.046 0.000 1.933 92 A HA -0.123 4.200 4.320 0.004 0.000 0.218 92 A C 2.524 180.249 177.584 0.235 0.000 1.175 92 A CA 1.061 53.209 52.037 0.186 0.000 0.628 92 A CB -0.641 18.547 19.000 0.315 0.000 0.814 92 A HN 0.145 nan 8.150 nan 0.000 0.444 93 V N -0.287 119.687 119.914 0.099 0.000 2.358 93 V HA -0.202 3.921 4.120 0.004 0.000 0.246 93 V C 3.046 179.040 176.094 -0.167 0.000 1.047 93 V CA 1.765 64.039 62.300 -0.042 0.000 1.035 93 V CB -1.090 30.655 31.823 -0.129 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 A N -1.206 121.534 122.820 -0.134 0.000 1.940 94 A HA -0.303 4.020 4.320 0.004 0.000 0.219 94 A C 2.401 179.889 177.584 -0.159 0.000 1.176 94 A CA 2.189 54.135 52.037 -0.152 0.000 0.631 94 A CB -1.156 17.785 19.000 -0.098 0.000 0.814 94 A HN 0.605 nan 8.150 nan 0.000 0.446 95 c N -0.969 117.517 118.600 -0.190 0.000 2.457 95 c HA 0.213 4.785 4.570 0.004 0.000 0.278 95 c C 3.165 177.142 174.090 -0.188 0.000 1.309 95 c CA 0.924 57.067 56.329 -0.310 0.000 1.735 95 c CB -1.290 40.794 42.510 -0.710 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.340 123.186 122.820 0.043 0.000 1.933 96 A HA -0.173 4.149 4.320 0.004 0.000 0.218 96 A C 2.205 179.802 177.584 0.022 0.000 1.175 96 A CA 1.766 53.911 52.037 0.179 0.000 0.628 96 A CB -0.562 18.288 19.000 -0.250 0.000 0.814 96 A HN 0.743 nan 8.150 nan 0.000 0.444 97 K N -0.890 119.389 120.400 -0.201 0.000 2.097 97 K HA -0.181 4.142 4.320 0.004 0.000 0.206 97 K C 2.325 178.963 176.600 0.063 0.000 1.049 97 K CA 1.542 57.688 56.287 -0.236 0.000 0.933 97 K CB -0.134 31.970 32.500 -0.660 0.000 0.717 97 K HN 0.361 nan 8.250 nan 0.000 0.442 98 R N 1.331 121.819 120.500 -0.021 0.000 2.073 98 R HA -0.101 4.241 4.340 0.004 0.000 0.234 98 R C 1.878 178.161 176.300 -0.028 0.000 1.134 98 R CA 1.442 57.553 56.100 0.019 0.000 0.952 98 R CB -0.829 29.474 30.300 0.004 0.000 0.850 98 R HN -0.041 nan 8.270 nan 0.000 0.433 99 V N 0.843 120.597 119.914 -0.267 0.000 2.287 99 V HA -0.254 3.868 4.120 0.004 0.000 0.248 99 V C 2.285 178.287 176.094 -0.152 0.000 1.053 99 V CA 1.986 63.951 62.300 -0.559 0.000 1.027 99 V CB -0.746 30.535 31.823 -0.902 0.000 0.646 99 V HN 0.478 nan 8.190 nan 0.000 0.447 100 V N -1.618 118.325 119.914 0.050 0.000 3.305 100 V HA -0.018 4.104 4.120 0.004 0.000 0.269 100 V C 2.167 178.316 176.094 0.091 0.000 1.157 100 V CA 1.430 63.790 62.300 0.100 0.000 1.157 100 V CB -1.050 30.907 31.823 0.224 0.000 0.772 100 V HN 0.394 nan 8.190 nan 0.000 0.498 101 R N 0.242 120.812 120.500 0.117 0.000 2.276 101 R HA 0.046 4.388 4.340 0.004 0.000 0.203 101 R C 0.342 176.675 176.300 0.055 0.000 1.017 101 R CA 0.457 56.612 56.100 0.091 0.000 1.010 101 R CB -0.016 30.358 30.300 0.124 0.000 0.900 101 R HN 0.575 nan 8.270 nan 0.000 0.469 102 D N -0.174 120.261 120.400 0.057 0.000 2.344 102 D HA 0.030 4.672 4.640 0.004 0.000 0.244 102 D C -1.327 174.977 176.300 0.005 0.000 1.134 102 D CA -1.813 52.215 54.000 0.047 0.000 0.930 102 D CB 0.725 41.574 40.800 0.081 0.000 1.175 102 D HN -0.061 nan 8.370 nan 0.000 0.437 103 P HA -0.197 nan 4.420 nan 0.000 0.216 103 P C 0.976 178.255 177.300 -0.035 0.000 1.150 103 P CA 1.370 64.459 63.100 -0.019 0.000 0.843 103 P CB 0.397 32.088 31.700 -0.015 0.000 0.787 104 Q N -0.618 119.158 119.800 -0.040 0.000 2.226 104 Q HA 0.010 4.352 4.340 0.004 0.000 0.204 104 Q C 1.514 177.458 176.000 -0.093 0.000 0.975 104 Q CA 0.995 56.764 55.803 -0.056 0.000 0.866 104 Q CB -0.493 28.209 28.738 -0.060 0.000 0.915 104 Q HN 0.316 nan 8.270 nan 0.000 0.440 105 G N 1.108 109.851 108.800 -0.095 0.000 2.550 105 G HA2 -0.371 3.591 3.960 0.004 0.000 0.277 105 G HA3 -0.371 3.591 3.960 0.004 0.000 0.277 105 G C 0.478 175.263 174.900 -0.191 0.000 1.190 105 G CA 0.129 45.148 45.100 -0.135 0.000 0.971 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 I N 1.749 122.091 120.570 -0.380 0.000 2.700 106 I HA 0.017 4.189 4.170 0.004 0.000 0.261 106 I C 2.603 178.474 176.117 -0.409 0.000 1.219 106 I CA 1.828 62.782 61.300 -0.576 0.000 1.463 106 I CB -0.252 36.980 38.000 -1.280 0.000 1.092 106 I HN 0.486 nan 8.210 nan 0.000 0.452 107 R N 0.140 120.470 120.500 -0.284 0.000 2.285 107 R HA 0.008 4.351 4.340 0.004 0.000 0.213 107 R C 2.237 178.571 176.300 0.056 0.000 1.068 107 R CA 0.789 56.896 56.100 0.012 0.000 1.004 107 R CB -0.402 29.920 30.300 0.037 0.000 0.873 107 R HN 0.443 nan 8.270 nan 0.000 0.467 108 A N 0.600 123.390 122.820 -0.050 0.000 2.024 108 A HA -0.135 4.187 4.320 0.004 0.000 0.220 108 A C 0.344 177.846 177.584 -0.138 0.000 1.164 108 A CA 0.679 52.611 52.037 -0.175 0.000 0.643 108 A CB -0.173 18.572 19.000 -0.423 0.000 0.806 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 W N 0.091 121.398 121.300 0.012 0.000 2.308 109 W HA 0.382 5.044 4.660 0.003 0.000 0.311 109 W C 0.645 177.236 176.519 0.120 0.000 1.088 109 W CA -0.800 56.584 57.345 0.066 0.000 1.309 109 W CB 1.159 30.651 29.460 0.052 0.000 1.229 109 W HN -0.016 nan 8.180 nan 0.000 0.427 110 V N 3.741 123.823 119.914 0.281 0.000 2.392 110 V HA -0.329 3.793 4.120 0.004 0.000 0.249 110 V C 2.325 178.527 176.094 0.180 0.000 1.059 110 V CA 2.485 64.900 62.300 0.192 0.000 1.051 110 V CB -1.064 30.830 31.823 0.118 0.000 0.658 110 V HN 0.722 nan 8.190 nan 0.000 0.455 111 A N -0.822 122.125 122.820 0.211 0.000 1.978 111 A HA -0.294 4.028 4.320 0.004 0.000 0.220 111 A C 1.934 179.573 177.584 0.091 0.000 1.170 111 A CA 1.962 54.076 52.037 0.129 0.000 0.636 111 A CB -0.891 18.214 19.000 0.175 0.000 0.810 111 A HN 0.766 nan 8.150 nan 0.000 0.448 112 W N 0.611 121.931 121.300 0.032 0.000 2.358 112 W HA -0.173 4.489 4.660 0.004 0.000 0.303 112 W C 2.251 178.739 176.519 -0.052 0.000 1.208 112 W CA 1.920 59.247 57.345 -0.030 0.000 1.274 112 W CB -0.129 29.317 29.460 -0.023 0.000 1.138 112 W HN 0.258 nan 8.180 nan 0.000 0.515 113 R N 0.149 120.668 120.500 0.032 0.000 2.081 113 R HA -0.166 4.176 4.340 0.004 0.000 0.235 113 R C 1.999 178.146 176.300 -0.255 0.000 1.131 113 R CA 1.934 57.948 56.100 -0.143 0.000 0.960 113 R CB -0.649 29.687 30.300 0.059 0.000 0.856 113 R HN 0.189 nan 8.270 nan 0.000 0.436 114 N N 0.198 118.783 118.700 -0.191 0.000 2.171 114 N HA -0.101 4.641 4.740 0.004 0.000 0.184 114 N C 1.338 176.639 175.510 -0.348 0.000 1.021 114 N CA 1.196 54.110 53.050 -0.226 0.000 0.854 114 N CB -0.007 38.373 38.487 -0.178 0.000 0.994 114 N HN 0.242 nan 8.380 nan 0.000 0.426 115 R N -0.776 119.455 120.500 -0.448 0.000 2.335 115 R HA 0.345 4.687 4.340 0.004 0.000 0.210 115 R C 1.062 177.074 176.300 -0.480 0.000 0.892 115 R CA 0.179 55.911 56.100 -0.612 0.000 1.048 115 R CB -0.181 29.400 30.300 -1.199 0.000 1.067 115 R HN 0.243 nan 8.270 nan 0.000 0.524 116 c N 0.265 118.518 118.600 -0.579 0.000 2.683 116 c HA 0.172 4.745 4.570 0.004 0.000 0.491 116 c C 1.226 174.853 174.090 -0.772 0.000 1.342 116 c CA -0.385 55.576 56.329 -0.614 0.000 2.476 116 c CB 0.042 42.107 42.510 -0.742 0.000 3.150 116 c HN 0.432 nan 8.230 nan 0.000 0.551 117 Q N 2.066 121.113 119.800 -1.255 0.000 2.304 117 Q HA -0.011 4.331 4.340 0.004 0.000 0.301 117 Q C 0.027 175.768 176.000 -0.432 0.000 1.063 117 Q CA 1.018 56.203 55.803 -1.030 0.000 0.947 117 Q CB -0.093 28.025 28.738 -1.034 0.000 1.201 117 Q HN 0.674 nan 8.270 nan 0.000 0.389 118 N N 1.363 119.920 118.700 -0.237 0.000 2.753 118 N HA -0.240 4.502 4.740 0.004 0.000 0.251 118 N C -0.991 174.457 175.510 -0.104 0.000 1.097 118 N CA 0.827 53.804 53.050 -0.123 0.000 0.786 118 N CB -0.455 37.966 38.487 -0.109 0.000 1.137 118 N HN 0.565 nan 8.380 nan 0.000 0.566 119 R N 0.149 120.581 120.500 -0.114 0.000 2.856 119 R HA 0.319 4.662 4.340 0.004 0.000 0.258 119 R C -0.689 175.610 176.300 -0.002 0.000 1.066 119 R CA -0.856 55.208 56.100 -0.061 0.000 1.045 119 R CB 0.721 30.979 30.300 -0.070 0.000 1.178 119 R HN -0.040 nan 8.270 nan 0.000 0.499 120 D N 1.733 122.146 120.400 0.021 0.000 2.393 120 D HA 0.061 4.704 4.640 0.004 0.000 0.232 120 D C 0.640 177.000 176.300 0.100 0.000 1.192 120 D CA -0.201 53.826 54.000 0.045 0.000 0.882 120 D CB 1.099 41.913 40.800 0.023 0.000 1.038 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 1.907 121.916 119.914 0.158 0.000 3.514 121 V HA 0.226 4.348 4.120 0.004 0.000 0.301 121 V C 1.867 178.145 176.094 0.307 0.000 1.346 121 V CA -0.087 62.416 62.300 0.337 0.000 1.156 121 V CB -0.425 31.591 31.823 0.321 0.000 1.029 121 V HN 0.283 nan 8.190 nan 0.000 0.428 122 R N 1.833 122.423 120.500 0.149 0.000 2.105 122 R HA -0.220 4.122 4.340 0.004 0.000 0.239 122 R C 2.432 178.778 176.300 0.076 0.000 1.135 122 R CA 2.205 58.370 56.100 0.108 0.000 0.967 122 R CB -0.437 29.899 30.300 0.060 0.000 0.861 122 R HN 0.882 nan 8.270 nan 0.000 0.442 123 Q N -0.226 119.565 119.800 -0.013 0.000 2.248 123 Q HA -0.235 4.107 4.340 0.004 0.000 0.208 123 Q C 1.193 177.122 176.000 -0.119 0.000 0.984 123 Q CA 1.787 57.519 55.803 -0.119 0.000 0.875 123 Q CB -0.526 28.061 28.738 -0.252 0.000 0.910 123 Q HN 0.444 nan 8.270 nan 0.000 0.433 124 Y N 1.108 121.457 120.300 0.082 0.000 2.352 124 Y HA -0.086 4.466 4.550 0.003 0.000 0.292 124 Y C 2.224 178.161 175.900 0.063 0.000 1.136 124 Y CA 1.226 59.383 58.100 0.095 0.000 1.227 124 Y CB 0.223 38.763 38.460 0.132 0.000 0.991 124 Y HN 0.247 nan 8.280 nan 0.000 0.545 125 V N -3.449 116.574 119.914 0.182 0.000 3.528 125 V HA 0.216 4.338 4.120 0.004 0.000 0.294 125 V C 0.266 176.399 176.094 0.065 0.000 1.404 125 V CA -0.403 61.963 62.300 0.110 0.000 1.065 125 V CB -0.189 31.699 31.823 0.109 0.000 0.904 125 V HN -0.031 nan 8.190 nan 0.000 0.435 126 Q N 2.026 121.857 119.800 0.050 0.000 2.274 126 Q HA 0.368 4.710 4.340 0.004 0.000 0.280 126 Q C 1.440 177.452 176.000 0.020 0.000 1.047 126 Q CA 1.361 57.181 55.803 0.028 0.000 0.907 126 Q CB 0.602 29.346 28.738 0.011 0.000 1.171 126 Q HN 0.990 nan 8.270 nan 0.000 0.381 127 G N 2.082 110.893 108.800 0.018 0.000 2.162 127 G HA2 -0.326 3.636 3.960 0.004 0.000 0.260 127 G HA3 -0.326 3.636 3.960 0.004 0.000 0.260 127 G C 0.769 175.677 174.900 0.013 0.000 0.976 127 G CA 0.253 45.361 45.100 0.013 0.000 0.655 127 G HN 0.673 nan 8.290 nan 0.000 0.533 128 c N 0.628 119.238 118.600 0.017 0.000 2.562 128 c HA 0.515 5.087 4.570 0.004 0.000 0.266 128 c C 2.314 176.411 174.090 0.013 0.000 1.382 128 c CA 0.564 56.901 56.329 0.013 0.000 1.742 128 c CB -1.045 41.473 42.510 0.013 0.000 1.812 128 c HN 2.083 nan 8.230 nan 0.000 0.559 129 G N 1.274 110.084 108.800 0.015 0.000 2.198 129 G HA2 -0.147 3.815 3.960 0.004 0.000 0.257 129 G HA3 -0.147 3.815 3.960 0.004 0.000 0.257 129 G C 0.010 174.920 174.900 0.017 0.000 1.042 129 G CA 0.592 45.701 45.100 0.015 0.000 0.791 129 G HN 0.953 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556