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 2zik_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 2 V N 2.468 122.349 119.914 -0.055 0.000 2.313 2 V HA 0.385 4.507 4.120 0.004 0.000 0.278 2 V C -0.546 175.552 176.094 0.007 0.000 1.017 2 V CA -0.605 61.720 62.300 0.041 0.000 0.823 2 V CB 0.045 31.892 31.823 0.040 0.000 1.010 2 V HN 0.593 nan 8.190 nan 0.000 0.443 3 F N 2.710 122.661 119.950 0.002 0.000 2.553 3 F HA 0.158 4.687 4.527 0.003 0.000 0.356 3 F C 1.397 177.163 175.800 -0.057 0.000 1.142 3 F CA 0.258 58.225 58.000 -0.056 0.000 1.322 3 F CB 0.574 39.495 39.000 -0.132 0.000 1.126 3 F HN 0.476 nan 8.300 nan 0.000 0.599 4 E N 2.563 122.818 120.200 0.092 0.000 2.349 4 E HA 0.119 4.471 4.350 0.004 0.000 0.265 4 E C 0.970 177.517 176.600 -0.089 0.000 1.064 4 E CA -0.570 55.846 56.400 0.027 0.000 0.886 4 E CB 0.909 30.615 29.700 0.011 0.000 1.036 4 E HN 0.615 nan 8.360 nan 0.000 0.413 5 R N 1.296 121.703 120.500 -0.155 0.000 2.122 5 R HA -0.212 4.130 4.340 0.004 0.000 0.236 5 R C 1.972 178.159 176.300 -0.189 0.000 1.129 5 R CA 2.500 58.424 56.100 -0.294 0.000 0.925 5 R CB -0.470 29.793 30.300 -0.062 0.000 0.850 5 R HN 0.644 nan 8.270 nan 0.000 0.431 6 c N 0.496 119.051 118.600 -0.074 0.000 2.435 6 c HA -0.027 4.545 4.570 0.004 0.000 0.279 6 c C 2.529 176.600 174.090 -0.032 0.000 1.321 6 c CA 0.577 56.880 56.329 -0.042 0.000 1.752 6 c CB -0.880 41.621 42.510 -0.014 0.000 1.959 6 c HN 0.651 nan 8.230 nan 0.000 0.500 7 E N 0.698 120.895 120.200 -0.004 0.000 2.085 7 E HA -0.265 4.088 4.350 0.004 0.000 0.194 7 E C 2.032 178.670 176.600 0.064 0.000 0.994 7 E CA 1.284 57.721 56.400 0.061 0.000 0.801 7 E CB -0.186 29.585 29.700 0.118 0.000 0.743 7 E HN 0.544 nan 8.360 nan 0.000 0.453 8 L N 0.674 121.868 121.223 -0.048 0.000 2.093 8 L HA -0.041 4.302 4.340 0.004 0.000 0.208 8 L C 2.265 178.993 176.870 -0.236 0.000 1.085 8 L CA 1.990 56.628 54.840 -0.336 0.000 0.755 8 L CB -0.629 41.058 42.059 -0.619 0.000 0.904 8 L HN 0.156 nan 8.230 nan 0.000 0.435 9 A N -0.216 122.513 122.820 -0.153 0.000 1.883 9 A HA -0.251 4.071 4.320 0.004 0.000 0.217 9 A C 2.444 179.996 177.584 -0.054 0.000 1.186 9 A CA 2.023 54.015 52.037 -0.075 0.000 0.624 9 A CB -0.588 18.394 19.000 -0.030 0.000 0.822 9 A HN 0.495 nan 8.150 nan 0.000 0.444 10 R N -1.157 119.320 120.500 -0.039 0.000 2.096 10 R HA -0.079 4.263 4.340 0.004 0.000 0.235 10 R C 2.307 178.589 176.300 -0.031 0.000 1.127 10 R CA 1.747 57.835 56.100 -0.020 0.000 0.968 10 R CB -0.686 29.611 30.300 -0.003 0.000 0.861 10 R HN 0.557 nan 8.270 nan 0.000 0.440 11 T N 1.636 116.163 114.554 -0.045 0.000 2.708 11 T HA -0.088 4.264 4.350 0.004 0.000 0.266 11 T C 1.873 176.514 174.700 -0.099 0.000 1.037 11 T CA 1.052 63.120 62.100 -0.054 0.000 1.146 11 T CB -0.138 68.697 68.868 -0.055 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.547 121.687 121.223 -0.138 0.000 2.083 12 L HA -0.090 4.252 4.340 0.004 0.000 0.209 12 L C 2.645 179.448 176.870 -0.112 0.000 1.083 12 L CA 1.296 56.044 54.840 -0.152 0.000 0.752 12 L CB -0.451 41.515 42.059 -0.154 0.000 0.899 12 L HN 0.219 nan 8.230 nan 0.000 0.433 13 K N 0.421 120.784 120.400 -0.062 0.000 2.026 13 K HA -0.186 4.136 4.320 0.004 0.000 0.208 13 K C 2.313 178.892 176.600 -0.035 0.000 1.048 13 K CA 1.273 57.541 56.287 -0.031 0.000 0.929 13 K CB -0.047 32.448 32.500 -0.008 0.000 0.713 13 K HN 0.045 nan 8.250 nan 0.000 0.439 14 R N 0.093 120.571 120.500 -0.037 0.000 2.152 14 R HA -0.048 4.294 4.340 0.004 0.000 0.232 14 R C 1.643 177.915 176.300 -0.046 0.000 1.117 14 R CA 1.139 57.221 56.100 -0.031 0.000 0.981 14 R CB -0.093 30.193 30.300 -0.023 0.000 0.870 14 R HN 0.261 nan 8.270 nan 0.000 0.451 15 L N -0.705 120.473 121.223 -0.076 0.000 2.611 15 L HA 0.190 4.532 4.340 0.004 0.000 0.229 15 L C 0.923 177.713 176.870 -0.133 0.000 1.137 15 L CA 0.330 55.107 54.840 -0.106 0.000 0.901 15 L CB 0.568 42.546 42.059 -0.136 0.000 1.098 15 L HN 0.401 nan 8.230 nan 0.000 0.456 16 G N -0.497 108.247 108.800 -0.093 0.000 2.137 16 G HA2 -0.271 3.691 3.960 0.004 0.000 0.237 16 G HA3 -0.271 3.691 3.960 0.004 0.000 0.237 16 G C 0.768 175.627 174.900 -0.070 0.000 1.002 16 G CA 0.146 45.212 45.100 -0.056 0.000 0.702 16 G HN 0.123 nan 8.290 nan 0.000 0.515 17 M N 0.218 119.731 119.600 -0.144 0.000 2.506 17 M HA 0.133 4.615 4.480 0.004 0.000 0.260 17 M C 0.886 177.255 176.300 0.115 0.000 1.104 17 M CA 0.322 55.494 55.300 -0.213 0.000 1.112 17 M CB -0.491 31.758 32.600 -0.585 0.000 1.401 17 M HN 0.288 nan 8.290 nan 0.000 0.473 18 D N 1.038 121.506 120.400 0.113 0.000 2.342 18 D HA 0.331 4.973 4.640 0.004 0.000 0.260 18 D C 1.121 177.529 176.300 0.181 0.000 1.278 18 D CA 1.140 55.242 54.000 0.170 0.000 0.910 18 D CB 0.058 40.920 40.800 0.104 0.000 1.079 18 D HN 0.547 nan 8.370 nan 0.000 0.496 19 G N 3.528 112.461 108.800 0.221 0.000 2.141 19 G HA2 -0.321 3.642 3.960 0.004 0.000 0.242 19 G HA3 -0.321 3.642 3.960 0.004 0.000 0.242 19 G C 0.150 175.151 174.900 0.169 0.000 0.982 19 G CA 0.077 45.268 45.100 0.153 0.000 0.662 19 G HN 0.580 nan 8.290 nan 0.000 0.527 20 Y N 2.494 122.902 120.300 0.180 0.000 2.569 20 Y HA 0.397 4.949 4.550 0.004 0.000 0.332 20 Y C 1.558 177.540 175.900 0.137 0.000 1.120 20 Y CA 0.110 58.302 58.100 0.153 0.000 1.416 20 Y CB 0.372 38.929 38.460 0.162 0.000 1.210 20 Y HN 0.342 nan 8.280 nan 0.000 0.528 21 R N 4.247 124.447 120.500 -0.499 0.000 3.387 21 R HA -0.232 4.110 4.340 0.004 0.000 0.254 21 R C 1.003 177.224 176.300 -0.132 0.000 1.006 21 R CA 1.017 56.930 56.100 -0.311 0.000 0.677 21 R CB -2.262 27.874 30.300 -0.274 0.000 1.063 21 R HN 1.376 nan 8.270 nan 0.000 0.453 22 G N -0.644 108.109 108.800 -0.079 0.000 2.159 22 G HA2 -0.321 3.641 3.960 0.004 0.000 0.256 22 G HA3 -0.321 3.641 3.960 0.004 0.000 0.256 22 G C 0.232 175.101 174.900 -0.051 0.000 0.977 22 G CA 0.272 45.341 45.100 -0.052 0.000 0.652 22 G HN 0.430 nan 8.290 nan 0.000 0.531 23 I N 2.622 123.172 120.570 -0.032 0.000 2.307 23 I HA 0.393 4.565 4.170 0.004 0.000 0.289 23 I C 1.174 177.294 176.117 0.006 0.000 1.021 23 I CA -0.258 60.957 61.300 -0.141 0.000 1.224 23 I CB 1.446 39.174 38.000 -0.453 0.000 1.376 23 I HN 0.320 nan 8.210 nan 0.000 0.470 24 S N 5.532 121.231 115.700 -0.001 0.000 2.573 24 S HA 0.042 4.514 4.470 0.004 0.000 0.277 24 S C 1.093 175.800 174.600 0.179 0.000 1.346 24 S CA -0.603 57.653 58.200 0.093 0.000 1.034 24 S CB 1.028 64.275 63.200 0.077 0.000 0.879 24 S HN 0.611 nan 8.310 nan 0.000 0.528 25 L N 2.799 124.168 121.223 0.244 0.000 2.043 25 L HA -0.079 4.263 4.340 0.004 0.000 0.212 25 L C 2.683 179.699 176.870 0.243 0.000 1.075 25 L CA 2.532 57.548 54.840 0.293 0.000 0.752 25 L CB -1.539 40.624 42.059 0.175 0.000 0.891 25 L HN 0.985 nan 8.230 nan 0.000 0.432 26 A N -1.054 121.873 122.820 0.179 0.000 1.972 26 A HA -0.199 4.123 4.320 0.004 0.000 0.219 26 A C 2.120 179.786 177.584 0.137 0.000 1.169 26 A CA 1.737 53.886 52.037 0.186 0.000 0.635 26 A CB -0.662 18.457 19.000 0.198 0.000 0.810 26 A HN 0.621 nan 8.150 nan 0.000 0.446 27 N N -0.947 117.813 118.700 0.100 0.000 2.171 27 N HA -0.166 4.576 4.740 0.004 0.000 0.184 27 N C 1.631 177.134 175.510 -0.011 0.000 1.021 27 N CA 1.424 54.514 53.050 0.067 0.000 0.854 27 N CB -0.394 38.096 38.487 0.005 0.000 0.994 27 N HN 0.767 nan 8.380 nan 0.000 0.426 28 W N 1.376 122.680 121.300 0.007 0.000 2.342 28 W HA -0.043 4.619 4.660 0.003 0.000 0.297 28 W C 2.463 179.001 176.519 0.030 0.000 1.213 28 W CA 0.292 57.617 57.345 -0.033 0.000 1.251 28 W CB -0.194 29.242 29.460 -0.040 0.000 1.136 28 W HN 0.022 nan 8.180 nan 0.000 0.526 29 M N -0.751 118.991 119.600 0.237 0.000 2.086 29 M HA -0.200 4.282 4.480 0.004 0.000 0.261 29 M C 2.272 178.529 176.300 -0.072 0.000 1.067 29 M CA 1.354 56.737 55.300 0.139 0.000 1.116 29 M CB -1.977 30.713 32.600 0.151 0.000 1.348 29 M HN 0.213 nan 8.290 nan 0.000 0.407 30 c N 0.756 119.117 118.600 -0.399 0.000 2.413 30 c HA -0.187 4.386 4.570 0.004 0.000 0.276 30 c C 2.846 176.896 174.090 -0.066 0.000 1.248 30 c CA 1.089 57.024 56.329 -0.657 0.000 1.742 30 c CB -1.304 40.893 42.510 -0.521 0.000 2.017 30 c HN 0.539 nan 8.230 nan 0.000 0.481 31 L N 2.041 123.299 121.223 0.059 0.000 1.994 31 L HA 0.042 4.384 4.340 0.004 0.000 0.208 31 L C 2.697 179.609 176.870 0.070 0.000 1.071 31 L CA 2.727 57.615 54.840 0.081 0.000 0.745 31 L CB -1.031 40.982 42.059 -0.077 0.000 0.892 31 L HN 0.349 nan 8.230 nan 0.000 0.431 32 A N -0.562 122.334 122.820 0.127 0.000 1.908 32 A HA -0.255 4.067 4.320 0.004 0.000 0.218 32 A C 2.435 179.945 177.584 -0.124 0.000 1.181 32 A CA 2.001 54.060 52.037 0.037 0.000 0.627 32 A CB -0.730 18.306 19.000 0.061 0.000 0.818 32 A HN 0.461 nan 8.150 nan 0.000 0.445 33 K N -0.925 119.324 120.400 -0.251 0.000 2.032 33 K HA -0.195 4.127 4.320 0.004 0.000 0.209 33 K C 1.773 178.026 176.600 -0.578 0.000 1.048 33 K CA 1.870 57.710 56.287 -0.745 0.000 0.927 33 K CB -0.382 31.715 32.500 -0.672 0.000 0.712 33 K HN 0.706 nan 8.250 nan 0.000 0.441 34 W N 1.440 122.646 121.300 -0.157 0.000 2.576 34 W HA 0.023 4.684 4.660 0.002 0.000 0.270 34 W C 2.228 178.716 176.519 -0.051 0.000 1.255 34 W CA -0.095 57.198 57.345 -0.086 0.000 1.314 34 W CB 0.187 29.614 29.460 -0.054 0.000 1.101 34 W HN 0.109 nan 8.180 nan 0.000 0.595 35 E N -0.161 120.117 120.200 0.131 0.000 2.046 35 E HA -0.127 4.226 4.350 0.004 0.000 0.190 35 E C 1.927 178.554 176.600 0.046 0.000 0.982 35 E CA 1.901 58.367 56.400 0.108 0.000 0.800 35 E CB -0.525 29.241 29.700 0.109 0.000 0.756 35 E HN 0.335 nan 8.360 nan 0.000 0.449 36 S N -2.248 113.428 115.700 -0.040 0.000 2.744 36 S HA 0.311 4.783 4.470 0.004 0.000 0.265 36 S C 1.290 175.822 174.600 -0.114 0.000 1.065 36 S CA 0.452 58.623 58.200 -0.049 0.000 1.191 36 S CB 0.934 64.116 63.200 -0.030 0.000 1.150 36 S HN 0.254 nan 8.310 nan 0.000 0.646 37 G N 1.592 110.236 108.800 -0.261 0.000 2.273 37 G HA2 -0.329 3.633 3.960 0.004 0.000 0.280 37 G HA3 -0.329 3.633 3.960 0.004 0.000 0.280 37 G C 0.267 175.021 174.900 -0.243 0.000 1.047 37 G CA 0.147 45.016 45.100 -0.386 0.000 0.869 37 G HN 1.044 nan 8.290 nan 0.000 0.502 38 Y N -3.374 116.882 120.300 -0.074 0.000 4.177 38 Y HA -0.250 4.303 4.550 0.005 0.000 0.227 38 Y C 1.016 176.936 175.900 0.033 0.000 1.154 38 Y CA 0.433 58.506 58.100 -0.045 0.000 1.887 38 Y CB -1.737 36.729 38.460 0.011 0.000 1.594 38 Y HN 0.564 nan 8.280 nan 0.000 0.668 39 N N 1.274 120.031 118.700 0.095 0.000 2.457 39 N HA 0.180 4.922 4.740 0.004 0.000 0.250 39 N C 0.905 176.453 175.510 0.064 0.000 0.982 39 N CA 0.329 53.428 53.050 0.081 0.000 0.941 39 N CB 1.295 39.804 38.487 0.038 0.000 1.120 39 N HN 0.240 nan 8.380 nan 0.000 0.505 40 T N 0.947 115.556 114.554 0.093 0.000 2.995 40 T HA -0.134 4.218 4.350 0.004 0.000 0.269 40 T C 1.330 176.074 174.700 0.073 0.000 1.091 40 T CA 0.850 62.996 62.100 0.077 0.000 1.128 40 T CB -0.078 68.856 68.868 0.109 0.000 0.891 40 T HN 0.681 nan 8.240 nan 0.000 0.492 41 R N 1.340 121.879 120.500 0.064 0.000 2.334 41 R HA 0.605 4.947 4.340 0.004 0.000 0.220 41 R C 0.689 177.030 176.300 0.068 0.000 0.917 41 R CA -0.117 56.024 56.100 0.069 0.000 1.073 41 R CB -0.172 30.159 30.300 0.051 0.000 1.056 41 R HN 0.304 nan 8.270 nan 0.000 0.506 42 A N 1.617 124.472 122.820 0.059 0.000 2.488 42 A HA 0.315 4.637 4.320 0.004 0.000 0.249 42 A C 0.135 177.743 177.584 0.040 0.000 1.083 42 A CA 0.253 52.316 52.037 0.044 0.000 0.768 42 A CB 0.289 19.310 19.000 0.035 0.000 1.017 42 A HN 0.539 nan 8.150 nan 0.000 0.496 43 T N -0.103 114.454 114.554 0.004 0.000 2.906 43 T HA 0.634 4.987 4.350 0.004 0.000 0.295 43 T C -0.844 173.827 174.700 -0.048 0.000 1.061 43 T CA -0.875 61.179 62.100 -0.078 0.000 1.000 43 T CB 1.552 70.335 68.868 -0.143 0.000 1.103 43 T HN 0.708 nan 8.240 nan 0.000 0.486 44 N N 0.820 119.476 118.700 -0.073 0.000 2.500 44 N HA 0.334 5.077 4.740 0.004 0.000 0.291 44 N C -1.768 173.749 175.510 0.012 0.000 1.092 44 N CA -0.751 52.297 53.050 -0.003 0.000 0.890 44 N CB 1.343 39.841 38.487 0.018 0.000 1.466 44 N HN 0.812 nan 8.380 nan 0.000 0.507 45 Y N 3.173 123.433 120.300 -0.067 0.000 2.319 45 Y HA 0.392 4.944 4.550 0.002 0.000 0.328 45 Y C -0.445 175.445 175.900 -0.016 0.000 1.133 45 Y CA -0.356 57.714 58.100 -0.050 0.000 1.265 45 Y CB 0.730 39.170 38.460 -0.034 0.000 1.218 45 Y HN 0.493 nan 8.280 nan 0.000 0.508 46 N N 5.779 124.073 118.700 -0.676 0.000 2.609 46 N HA 0.214 4.956 4.740 0.004 0.000 0.234 46 N C 0.227 175.280 175.510 -0.762 0.000 1.001 46 N CA 0.196 52.946 53.050 -0.500 0.000 0.926 46 N CB 1.707 40.042 38.487 -0.253 0.000 1.130 46 N HN 0.865 nan 8.380 nan 0.000 0.510 47 A N 1.729 124.210 122.820 -0.566 0.000 2.067 47 A HA -0.022 4.300 4.320 0.004 0.000 0.219 47 A C 2.043 179.527 177.584 -0.166 0.000 1.158 47 A CA 1.648 53.483 52.037 -0.337 0.000 0.661 47 A CB -0.426 18.575 19.000 0.002 0.000 0.801 47 A HN 0.595 nan 8.150 nan 0.000 0.452 48 G N 0.347 109.058 108.800 -0.148 0.000 2.408 48 G HA2 -0.180 3.782 3.960 0.004 0.000 0.217 48 G HA3 -0.180 3.782 3.960 0.004 0.000 0.217 48 G C 1.059 175.914 174.900 -0.074 0.000 1.150 48 G CA 1.408 46.460 45.100 -0.079 0.000 0.776 48 G HN 0.697 nan 8.290 nan 0.000 0.542 49 D N -1.818 118.514 120.400 -0.113 0.000 2.520 49 D HA 0.051 4.693 4.640 0.004 0.000 0.223 49 D C 1.014 177.264 176.300 -0.084 0.000 1.186 49 D CA -0.394 53.558 54.000 -0.080 0.000 0.821 49 D CB -0.117 40.645 40.800 -0.064 0.000 1.072 49 D HN 0.260 nan 8.370 nan 0.000 0.518 50 R N 0.019 120.438 120.500 -0.135 0.000 3.936 50 R HA -0.129 4.213 4.340 0.004 0.000 0.366 50 R C -0.055 176.260 176.300 0.025 0.000 1.158 50 R CA 0.975 57.060 56.100 -0.024 0.000 0.969 50 R CB -2.820 27.529 30.300 0.081 0.000 1.504 50 R HN 0.479 nan 8.270 nan 0.000 0.538 51 S N -0.766 114.879 115.700 -0.092 0.000 2.722 51 S HA 0.733 5.205 4.470 0.004 0.000 0.292 51 S C 0.108 174.706 174.600 -0.003 0.000 1.135 51 S CA -0.526 57.671 58.200 -0.006 0.000 1.003 51 S CB 2.750 65.928 63.200 -0.037 0.000 1.067 51 S HN 0.103 nan 8.310 nan 0.000 0.546 52 T N 1.583 116.193 114.554 0.094 0.000 2.893 52 T HA 0.473 4.826 4.350 0.004 0.000 0.293 52 T C -1.657 173.003 174.700 -0.067 0.000 1.027 52 T CA -0.720 61.367 62.100 -0.022 0.000 0.988 52 T CB 1.368 70.165 68.868 -0.118 0.000 1.043 52 T HN 0.631 nan 8.240 nan 0.000 0.461 53 D N 1.778 122.102 120.400 -0.126 0.000 2.198 53 D HA 0.351 4.993 4.640 0.004 0.000 0.245 53 D C -0.903 175.316 176.300 -0.135 0.000 1.079 53 D CA -0.001 54.009 54.000 0.016 0.000 0.854 53 D CB 1.135 41.993 40.800 0.098 0.000 1.148 53 D HN 0.449 nan 8.370 nan 0.000 0.456 54 Y N 0.450 120.857 120.300 0.180 0.000 2.331 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.334 54 Y C 1.135 177.123 175.900 0.148 0.000 0.960 54 Y CA -0.312 57.878 58.100 0.150 0.000 1.130 54 Y CB 2.025 40.569 38.460 0.140 0.000 1.164 54 Y HN 0.665 nan 8.280 nan 0.000 0.458 55 G N 2.036 110.978 108.800 0.236 0.000 2.615 55 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 55 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 55 G C 0.583 175.526 174.900 0.072 0.000 1.339 55 G CA -0.096 45.095 45.100 0.152 0.000 0.884 55 G HN 0.801 nan 8.290 nan 0.000 0.559 56 I N -0.434 120.104 120.570 -0.053 0.000 2.361 56 I HA 0.060 4.232 4.170 0.004 0.000 0.251 56 I C 1.987 177.919 176.117 -0.308 0.000 1.133 56 I CA 1.729 62.880 61.300 -0.248 0.000 1.413 56 I CB -0.137 37.580 38.000 -0.472 0.000 1.073 56 I HN 0.387 nan 8.210 nan 0.000 0.424 57 F N 0.542 120.528 119.950 0.061 0.000 2.664 57 F HA 0.200 4.729 4.527 0.004 0.000 0.303 57 F C 0.522 176.445 175.800 0.205 0.000 1.092 57 F CA -0.510 57.508 58.000 0.031 0.000 1.305 57 F CB 0.190 39.206 39.000 0.028 0.000 1.054 57 F HN -0.034 nan 8.300 nan 0.000 0.565 58 Q N 1.397 121.398 119.800 0.335 0.000 2.437 58 Q HA -0.213 4.129 4.340 0.004 0.000 0.354 58 Q C -0.287 175.998 176.000 0.474 0.000 1.402 58 Q CA 0.715 56.726 55.803 0.347 0.000 1.020 58 Q CB -1.679 27.228 28.738 0.282 0.000 1.220 58 Q HN 0.536 nan 8.270 nan 0.000 0.368 59 I N 1.074 121.920 120.570 0.460 0.000 2.474 59 I HA 0.086 4.258 4.170 0.004 0.000 0.287 59 I C 1.211 177.597 176.117 0.447 0.000 1.048 59 I CA -0.032 61.519 61.300 0.418 0.000 1.383 59 I CB 0.704 38.903 38.000 0.331 0.000 1.412 59 I HN 0.189 nan 8.210 nan 0.000 0.531 60 N N 3.498 122.497 118.700 0.497 0.000 2.455 60 N HA 0.038 4.780 4.740 0.004 0.000 0.280 60 N C 0.960 176.707 175.510 0.396 0.000 1.055 60 N CA -0.144 53.167 53.050 0.434 0.000 0.961 60 N CB 1.371 40.085 38.487 0.379 0.000 1.121 60 N HN 0.715 nan 8.380 nan 0.000 0.476 61 S N 3.390 119.275 115.700 0.310 0.000 2.474 61 S HA -0.112 4.360 4.470 0.004 0.000 0.235 61 S C 1.731 176.321 174.600 -0.016 0.000 0.997 61 S CA 0.448 58.769 58.200 0.202 0.000 0.949 61 S CB -0.034 63.344 63.200 0.296 0.000 0.766 61 S HN 0.690 nan 8.310 nan 0.000 0.517 62 R N -0.083 120.315 120.500 -0.170 0.000 2.092 62 R HA -0.034 4.308 4.340 0.004 0.000 0.231 62 R C 1.162 176.995 176.300 -0.778 0.000 1.119 62 R CA 1.661 57.433 56.100 -0.548 0.000 0.970 62 R CB -0.148 29.647 30.300 -0.841 0.000 0.864 62 R HN 0.646 nan 8.270 nan 0.000 0.440 63 Y N -3.690 116.393 120.300 -0.362 0.000 2.526 63 Y HA 0.140 4.692 4.550 0.003 0.000 0.265 63 Y C 1.136 176.558 175.900 -0.797 0.000 1.092 63 Y CA -0.414 57.216 58.100 -0.783 0.000 1.277 63 Y CB 0.243 37.886 38.460 -1.362 0.000 1.228 63 Y HN 0.025 nan 8.280 nan 0.000 0.507 64 W N -0.569 120.790 121.300 0.098 0.000 2.777 64 W HA 0.293 4.955 4.660 0.003 0.000 0.260 64 W C 0.418 176.938 176.519 0.002 0.000 1.194 64 W CA -0.119 57.252 57.345 0.045 0.000 1.447 64 W CB 0.290 29.791 29.460 0.067 0.000 1.009 64 W HN -0.043 nan 8.180 nan 0.000 0.613 65 c N -0.231 118.486 118.600 0.195 0.000 2.994 65 c HA 0.685 5.257 4.570 0.004 0.000 0.304 65 c C -0.574 173.525 174.090 0.015 0.000 1.273 65 c CA -1.295 55.082 56.329 0.081 0.000 1.537 65 c CB 0.928 43.465 42.510 0.044 0.000 2.001 65 c HN 0.178 nan 8.230 nan 0.000 0.471 66 N N 0.984 119.675 118.700 -0.015 0.000 2.426 66 N HA 0.480 5.222 4.740 0.004 0.000 0.275 66 N C 0.063 175.542 175.510 -0.052 0.000 1.019 66 N CA -0.017 53.021 53.050 -0.021 0.000 0.941 66 N CB 1.057 39.542 38.487 -0.003 0.000 1.123 66 N HN 0.878 nan 8.380 nan 0.000 0.486 67 D N 2.022 122.410 120.400 -0.019 0.000 2.503 67 D HA 0.207 4.849 4.640 0.004 0.000 0.218 67 D C 1.160 177.479 176.300 0.032 0.000 1.183 67 D CA 0.278 54.278 54.000 0.000 0.000 0.827 67 D CB -0.299 40.540 40.800 0.064 0.000 1.034 67 D HN 0.689 nan 8.370 nan 0.000 0.510 68 G N 2.326 111.138 108.800 0.020 0.000 2.507 68 G HA2 -0.467 3.495 3.960 0.004 0.000 0.240 68 G HA3 -0.467 3.495 3.960 0.004 0.000 0.240 68 G C 1.105 176.021 174.900 0.027 0.000 1.119 68 G CA 0.818 45.929 45.100 0.019 0.000 0.664 68 G HN 0.623 nan 8.290 nan 0.000 0.516 69 K N 0.449 120.878 120.400 0.048 0.000 2.374 69 K HA 0.358 4.680 4.320 0.004 0.000 0.196 69 K C 0.127 176.765 176.600 0.063 0.000 1.023 69 K CA 0.763 57.082 56.287 0.054 0.000 1.103 69 K CB 0.276 32.813 32.500 0.062 0.000 0.848 69 K HN 0.269 nan 8.250 nan 0.000 0.528 70 T N 4.182 118.768 114.554 0.053 0.000 2.744 70 T HA 0.285 4.637 4.350 0.004 0.000 0.291 70 T C -2.587 172.109 174.700 -0.008 0.000 0.957 70 T CA -1.582 60.539 62.100 0.035 0.000 1.002 70 T CB 1.384 70.269 68.868 0.028 0.000 0.919 70 T HN 0.086 nan 8.240 nan 0.000 0.468 71 P HA 0.341 nan 4.420 nan 0.000 0.276 71 P C 0.909 178.174 177.300 -0.057 0.000 1.230 71 P CA 0.166 63.251 63.100 -0.025 0.000 0.776 71 P CB 0.456 32.147 31.700 -0.015 0.000 0.888 72 G N 1.411 110.178 108.800 -0.056 0.000 2.176 72 G HA2 -0.054 3.908 3.960 0.004 0.000 0.252 72 G HA3 -0.054 3.908 3.960 0.004 0.000 0.252 72 G C 0.321 175.150 174.900 -0.118 0.000 1.024 72 G CA 0.013 45.069 45.100 -0.073 0.000 0.755 72 G HN 0.856 nan 8.290 nan 0.000 0.507 73 A N -1.105 121.645 122.820 -0.116 0.000 2.282 73 A HA 0.983 5.305 4.320 0.004 0.000 0.319 73 A C 0.639 178.145 177.584 -0.131 0.000 1.121 73 A CA 0.098 52.033 52.037 -0.170 0.000 0.836 73 A CB 1.662 20.578 19.000 -0.140 0.000 1.146 73 A HN 1.871 nan 8.150 nan 0.000 0.494 74 V N -0.861 118.953 119.914 -0.168 0.000 3.158 74 V HA 0.801 4.924 4.120 0.004 0.000 0.315 74 V C -0.466 175.563 176.094 -0.107 0.000 1.148 74 V CA -0.865 61.369 62.300 -0.111 0.000 1.042 74 V CB 2.067 33.830 31.823 -0.101 0.000 1.101 74 V HN 0.858 nan 8.190 nan 0.000 0.448 75 N N 0.295 118.959 118.700 -0.059 0.000 2.750 75 N HA 0.561 5.303 4.740 0.004 0.000 0.253 75 N C 0.307 175.767 175.510 -0.083 0.000 1.408 75 N CA 0.230 53.265 53.050 -0.026 0.000 0.780 75 N CB 1.093 39.598 38.487 0.029 0.000 1.191 75 N HN 1.022 nan 8.380 nan 0.000 0.511 76 A N 0.450 123.198 122.820 -0.120 0.000 2.016 76 A HA 0.012 4.334 4.320 0.004 0.000 0.217 76 A C 1.724 179.078 177.584 -0.383 0.000 1.162 76 A CA 0.784 52.700 52.037 -0.202 0.000 0.662 76 A CB -0.319 18.643 19.000 -0.064 0.000 0.812 76 A HN 0.651 nan 8.150 nan 0.000 0.450 77 c N -1.197 117.330 118.600 -0.122 0.000 2.618 77 c HA 0.212 4.785 4.570 0.004 0.000 0.264 77 c C 0.551 174.561 174.090 -0.133 0.000 1.334 77 c CA 0.145 56.414 56.329 -0.101 0.000 1.731 77 c CB -2.073 40.484 42.510 0.078 0.000 1.852 77 c HN 0.816 nan 8.230 nan 0.000 0.566 78 H N -0.895 118.229 119.070 0.090 0.000 2.677 78 H HA -0.140 4.418 4.556 0.004 0.000 0.321 78 H C -0.494 174.859 175.328 0.041 0.000 1.171 78 H CA 0.222 56.302 56.048 0.053 0.000 1.139 78 H CB -1.850 27.939 29.762 0.044 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.167 121.116 121.223 0.100 0.000 2.409 79 L HA 0.435 4.777 4.340 0.004 0.000 0.262 79 L C 0.396 177.279 176.870 0.021 0.000 0.992 79 L CA -0.958 53.917 54.840 0.058 0.000 0.817 79 L CB 2.164 44.251 42.059 0.047 0.000 1.350 79 L HN 0.234 nan 8.230 nan 0.000 0.411 80 S N -0.148 115.551 115.700 -0.001 0.000 2.562 80 S HA 0.030 4.503 4.470 0.004 0.000 0.281 80 S C 1.131 175.670 174.600 -0.101 0.000 1.333 80 S CA -0.608 57.566 58.200 -0.044 0.000 1.052 80 S CB 0.794 63.973 63.200 -0.034 0.000 0.884 80 S HN 0.730 nan 8.310 nan 0.000 0.506 81 c N 3.548 122.015 118.600 -0.222 0.000 2.419 81 c HA -0.016 4.556 4.570 0.004 0.000 0.283 81 c C 3.025 176.896 174.090 -0.366 0.000 1.373 81 c CA 0.946 56.992 56.329 -0.472 0.000 1.781 81 c CB -1.817 40.018 42.510 -1.125 0.000 1.886 81 c HN 1.003 nan 8.230 nan 0.000 0.520 82 S N 0.996 116.577 115.700 -0.198 0.000 2.383 82 S HA -0.171 4.301 4.470 0.004 0.000 0.229 82 S C 2.040 176.627 174.600 -0.023 0.000 1.030 82 S CA 1.527 59.685 58.200 -0.070 0.000 1.002 82 S CB -0.261 62.919 63.200 -0.033 0.000 0.829 82 S HN 0.659 nan 8.310 nan 0.000 0.467 83 A N 0.812 123.617 122.820 -0.025 0.000 2.076 83 A HA 0.073 4.395 4.320 0.004 0.000 0.220 83 A C 1.837 179.441 177.584 0.032 0.000 1.160 83 A CA 1.122 53.164 52.037 0.009 0.000 0.653 83 A CB -0.515 18.493 19.000 0.013 0.000 0.801 83 A HN 0.610 nan 8.150 nan 0.000 0.455 84 L N -0.931 120.314 121.223 0.038 0.000 2.611 84 L HA 0.201 4.543 4.340 0.004 0.000 0.229 84 L C 0.897 177.839 176.870 0.120 0.000 1.137 84 L CA -0.004 54.891 54.840 0.092 0.000 0.901 84 L CB -0.013 42.125 42.059 0.132 0.000 1.098 84 L HN 0.316 nan 8.230 nan 0.000 0.456 85 L N -0.973 120.309 121.223 0.098 0.000 2.808 85 L HA 0.219 4.561 4.340 0.004 0.000 0.246 85 L C 0.536 177.449 176.870 0.071 0.000 1.153 85 L CA -0.133 54.770 54.840 0.106 0.000 0.956 85 L CB 0.164 42.301 42.059 0.129 0.000 1.270 85 L HN 0.287 nan 8.230 nan 0.000 0.528 86 Q N 0.206 120.042 119.800 0.059 0.000 2.368 86 Q HA 0.034 4.377 4.340 0.004 0.000 0.237 86 Q C 0.130 176.161 176.000 0.052 0.000 0.987 86 Q CA -0.435 55.396 55.803 0.045 0.000 0.896 86 Q CB 1.248 30.009 28.738 0.038 0.000 1.241 86 Q HN 0.011 nan 8.270 nan 0.000 0.485 87 D N 0.276 120.695 120.400 0.033 0.000 2.183 87 D HA -0.099 4.543 4.640 0.004 0.000 0.203 87 D C 0.216 176.555 176.300 0.065 0.000 0.969 87 D CA 0.898 54.912 54.000 0.023 0.000 0.842 87 D CB 0.018 40.798 40.800 -0.032 0.000 0.957 87 D HN 0.346 nan 8.370 nan 0.000 0.484 88 N N 1.236 119.969 118.700 0.055 0.000 2.430 88 N HA 0.008 4.751 4.740 0.004 0.000 0.265 88 N C 0.706 176.261 175.510 0.075 0.000 1.100 88 N CA -0.109 52.983 53.050 0.069 0.000 0.961 88 N CB 0.632 39.142 38.487 0.037 0.000 1.075 88 N HN 0.134 nan 8.380 nan 0.000 0.478 89 I N 1.214 121.838 120.570 0.089 0.000 3.810 89 I HA 0.262 4.434 4.170 0.004 0.000 0.322 89 I C 1.459 177.585 176.117 0.015 0.000 1.288 89 I CA -0.350 60.976 61.300 0.043 0.000 1.143 89 I CB 0.040 38.028 38.000 -0.020 0.000 1.012 89 I HN 0.344 nan 8.210 nan 0.000 0.423 90 A N 1.876 124.703 122.820 0.012 0.000 1.908 90 A HA -0.214 4.108 4.320 0.004 0.000 0.218 90 A C 1.927 179.504 177.584 -0.011 0.000 1.181 90 A CA 2.287 54.317 52.037 -0.011 0.000 0.627 90 A CB -0.545 18.451 19.000 -0.006 0.000 0.818 90 A HN 0.512 nan 8.150 nan 0.000 0.445 91 D N -0.253 120.154 120.400 0.011 0.000 2.149 91 D HA 0.040 4.683 4.640 0.004 0.000 0.201 91 D C 2.244 178.563 176.300 0.031 0.000 0.972 91 D CA 1.364 55.375 54.000 0.018 0.000 0.835 91 D CB -0.447 40.371 40.800 0.029 0.000 0.966 91 D HN 0.425 nan 8.370 nan 0.000 0.476 92 A N 0.776 123.633 122.820 0.062 0.000 1.933 92 A HA -0.111 4.211 4.320 0.004 0.000 0.218 92 A C 2.512 180.178 177.584 0.136 0.000 1.175 92 A CA 0.977 53.094 52.037 0.134 0.000 0.628 92 A CB -0.676 18.421 19.000 0.162 0.000 0.814 92 A HN 0.125 nan 8.150 nan 0.000 0.444 93 V N -0.190 119.759 119.914 0.059 0.000 2.358 93 V HA -0.233 3.889 4.120 0.004 0.000 0.246 93 V C 3.063 179.025 176.094 -0.220 0.000 1.047 93 V CA 1.871 64.104 62.300 -0.111 0.000 1.035 93 V CB -1.120 30.610 31.823 -0.156 0.000 0.658 93 V HN 0.613 nan 8.190 nan 0.000 0.452 94 A N -1.256 121.482 122.820 -0.136 0.000 1.908 94 A HA -0.305 4.018 4.320 0.004 0.000 0.218 94 A C 2.408 179.923 177.584 -0.115 0.000 1.181 94 A CA 2.202 54.159 52.037 -0.134 0.000 0.627 94 A CB -1.186 17.776 19.000 -0.064 0.000 0.818 94 A HN 0.607 nan 8.150 nan 0.000 0.445 95 c N -0.920 117.641 118.600 -0.065 0.000 2.446 95 c HA 0.169 4.741 4.570 0.004 0.000 0.277 95 c C 3.187 177.193 174.090 -0.141 0.000 1.275 95 c CA 0.992 57.290 56.329 -0.052 0.000 1.727 95 c CB -1.316 41.209 42.510 0.024 0.000 2.010 95 c HN 0.679 nan 8.230 nan 0.000 0.486 96 A N 0.353 123.071 122.820 -0.170 0.000 1.940 96 A HA -0.201 4.121 4.320 0.004 0.000 0.219 96 A C 2.187 179.679 177.584 -0.154 0.000 1.176 96 A CA 1.900 53.809 52.037 -0.214 0.000 0.631 96 A CB -0.566 18.011 19.000 -0.705 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.446 97 K N -0.957 119.273 120.400 -0.284 0.000 2.097 97 K HA -0.166 4.156 4.320 0.004 0.000 0.206 97 K C 2.313 178.931 176.600 0.030 0.000 1.049 97 K CA 1.506 57.657 56.287 -0.226 0.000 0.933 97 K CB -0.135 31.990 32.500 -0.625 0.000 0.717 97 K HN 0.367 nan 8.250 nan 0.000 0.442 98 R N 1.381 121.851 120.500 -0.049 0.000 2.081 98 R HA -0.105 4.237 4.340 0.004 0.000 0.235 98 R C 1.863 178.104 176.300 -0.098 0.000 1.131 98 R CA 1.370 57.470 56.100 -0.000 0.000 0.960 98 R CB -0.765 29.550 30.300 0.026 0.000 0.856 98 R HN -0.040 nan 8.270 nan 0.000 0.436 99 V N 0.759 120.420 119.914 -0.422 0.000 2.252 99 V HA -0.271 3.852 4.120 0.004 0.000 0.249 99 V C 2.270 178.192 176.094 -0.287 0.000 1.056 99 V CA 2.039 63.850 62.300 -0.815 0.000 1.022 99 V CB -0.819 30.340 31.823 -1.107 0.000 0.641 99 V HN 0.484 nan 8.190 nan 0.000 0.445 100 V N -1.600 118.289 119.914 -0.041 0.000 3.380 100 V HA 0.013 4.135 4.120 0.004 0.000 0.268 100 V C 2.164 178.286 176.094 0.046 0.000 1.168 100 V CA 1.130 63.454 62.300 0.040 0.000 1.156 100 V CB -0.980 30.941 31.823 0.162 0.000 0.785 100 V HN 0.415 nan 8.190 nan 0.000 0.487 101 R N 0.443 120.989 120.500 0.076 0.000 2.235 101 R HA 0.059 4.402 4.340 0.004 0.000 0.213 101 R C 0.262 176.585 176.300 0.039 0.000 1.059 101 R CA 0.590 56.728 56.100 0.063 0.000 0.997 101 R CB -0.161 30.199 30.300 0.101 0.000 0.884 101 R HN 0.540 nan 8.270 nan 0.000 0.462 102 D N -0.186 120.241 120.400 0.045 0.000 2.344 102 D HA 0.079 4.721 4.640 0.004 0.000 0.244 102 D C -1.449 174.845 176.300 -0.010 0.000 1.134 102 D CA -1.978 52.044 54.000 0.038 0.000 0.930 102 D CB 0.813 41.662 40.800 0.081 0.000 1.175 102 D HN -0.231 nan 8.370 nan 0.000 0.437 103 P HA -0.179 nan 4.420 nan 0.000 0.216 103 P C 0.987 178.256 177.300 -0.051 0.000 1.154 103 P CA 1.469 64.549 63.100 -0.034 0.000 0.865 103 P CB 0.218 31.900 31.700 -0.030 0.000 0.789 104 Q N -1.095 118.669 119.800 -0.059 0.000 2.226 104 Q HA -0.014 4.328 4.340 0.004 0.000 0.204 104 Q C 1.467 177.401 176.000 -0.110 0.000 0.975 104 Q CA 0.922 56.681 55.803 -0.074 0.000 0.866 104 Q CB -0.604 28.085 28.738 -0.081 0.000 0.915 104 Q HN 0.276 nan 8.270 nan 0.000 0.440 105 G N 1.275 110.006 108.800 -0.115 0.000 2.547 105 G HA2 -0.375 3.587 3.960 0.004 0.000 0.271 105 G HA3 -0.375 3.587 3.960 0.004 0.000 0.271 105 G C 0.489 175.272 174.900 -0.195 0.000 1.209 105 G CA 0.145 45.154 45.100 -0.152 0.000 0.959 105 G HN 0.357 nan 8.290 nan 0.000 0.563 106 I N 1.507 121.862 120.570 -0.358 0.000 2.700 106 I HA 0.009 4.181 4.170 0.004 0.000 0.261 106 I C 2.635 178.549 176.117 -0.339 0.000 1.219 106 I CA 1.803 62.813 61.300 -0.483 0.000 1.463 106 I CB -0.175 37.116 38.000 -1.183 0.000 1.092 106 I HN 0.486 nan 8.210 nan 0.000 0.452 107 R N 0.194 120.526 120.500 -0.281 0.000 2.285 107 R HA -0.027 4.315 4.340 0.004 0.000 0.213 107 R C 2.270 178.595 176.300 0.040 0.000 1.068 107 R CA 0.784 56.879 56.100 -0.009 0.000 1.004 107 R CB -0.388 29.920 30.300 0.013 0.000 0.873 107 R HN 0.458 nan 8.270 nan 0.000 0.467 108 A N 0.694 123.472 122.820 -0.070 0.000 1.986 108 A HA -0.153 4.169 4.320 0.004 0.000 0.220 108 A C 0.384 177.872 177.584 -0.159 0.000 1.171 108 A CA 0.827 52.740 52.037 -0.206 0.000 0.640 108 A CB -0.219 18.479 19.000 -0.505 0.000 0.811 108 A HN 0.302 nan 8.150 nan 0.000 0.451 109 W N -0.639 120.677 121.300 0.027 0.000 2.314 109 W HA 0.381 5.043 4.660 0.003 0.000 0.310 109 W C 0.999 177.600 176.519 0.137 0.000 1.075 109 W CA -0.806 56.595 57.345 0.094 0.000 1.253 109 W CB 1.323 30.848 29.460 0.109 0.000 1.238 109 W HN -0.004 nan 8.180 nan 0.000 0.440 110 V N 4.663 124.748 119.914 0.285 0.000 2.490 110 V HA -0.289 3.833 4.120 0.004 0.000 0.250 110 V C 2.051 178.253 176.094 0.180 0.000 1.061 110 V CA 2.791 65.210 62.300 0.198 0.000 1.064 110 V CB -0.361 31.535 31.823 0.121 0.000 0.670 110 V HN 0.657 nan 8.190 nan 0.000 0.461 111 A N -1.393 121.555 122.820 0.214 0.000 1.969 111 A HA -0.254 4.068 4.320 0.004 0.000 0.218 111 A C 1.896 179.531 177.584 0.085 0.000 1.169 111 A CA 1.643 53.749 52.037 0.115 0.000 0.635 111 A CB -0.944 18.148 19.000 0.154 0.000 0.810 111 A HN 0.832 nan 8.150 nan 0.000 0.445 112 W N 0.832 122.158 121.300 0.044 0.000 2.335 112 W HA -0.210 4.452 4.660 0.004 0.000 0.311 112 W C 2.367 178.859 176.519 -0.045 0.000 1.213 112 W CA 2.109 59.443 57.345 -0.018 0.000 1.274 112 W CB -0.125 29.333 29.460 -0.003 0.000 1.148 112 W HN 0.244 nan 8.180 nan 0.000 0.498 113 R N -0.149 120.424 120.500 0.122 0.000 2.083 113 R HA -0.200 4.143 4.340 0.004 0.000 0.237 113 R C 1.910 178.068 176.300 -0.236 0.000 1.137 113 R CA 1.844 57.898 56.100 -0.077 0.000 0.951 113 R CB -0.837 29.515 30.300 0.088 0.000 0.851 113 R HN 0.244 nan 8.270 nan 0.000 0.434 114 N N 0.095 118.686 118.700 -0.182 0.000 2.188 114 N HA -0.100 4.643 4.740 0.004 0.000 0.184 114 N C 1.542 176.840 175.510 -0.354 0.000 1.018 114 N CA 1.161 54.075 53.050 -0.226 0.000 0.858 114 N CB 0.003 38.376 38.487 -0.190 0.000 0.989 114 N HN 0.195 nan 8.380 nan 0.000 0.426 115 R N -1.000 119.222 120.500 -0.464 0.000 2.316 115 R HA 0.310 4.652 4.340 0.004 0.000 0.201 115 R C 1.177 177.171 176.300 -0.510 0.000 0.888 115 R CA 0.211 55.920 56.100 -0.651 0.000 1.041 115 R CB 0.147 29.738 30.300 -1.182 0.000 1.115 115 R HN 0.261 nan 8.270 nan 0.000 0.559 116 c N -0.048 118.185 118.600 -0.611 0.000 2.878 116 c HA 0.192 4.764 4.570 0.004 0.000 0.490 116 c C 1.215 174.815 174.090 -0.816 0.000 1.339 116 c CA -0.458 55.477 56.329 -0.656 0.000 2.353 116 c CB 0.160 42.180 42.510 -0.817 0.000 3.174 116 c HN 0.370 nan 8.230 nan 0.000 0.569 117 Q N 2.096 121.180 119.800 -1.193 0.000 2.300 117 Q HA 0.067 4.409 4.340 0.004 0.000 0.280 117 Q C -0.062 175.688 176.000 -0.418 0.000 1.033 117 Q CA 0.824 56.034 55.803 -0.988 0.000 0.903 117 Q CB -0.073 28.113 28.738 -0.920 0.000 1.195 117 Q HN 0.662 nan 8.270 nan 0.000 0.386 118 N N 1.540 120.101 118.700 -0.232 0.000 2.714 118 N HA -0.217 4.525 4.740 0.004 0.000 0.250 118 N C -1.085 174.363 175.510 -0.104 0.000 1.117 118 N CA 0.594 53.574 53.050 -0.116 0.000 0.719 118 N CB -0.411 38.019 38.487 -0.095 0.000 1.081 118 N HN 0.547 nan 8.380 nan 0.000 0.557 119 R N 0.418 120.850 120.500 -0.113 0.000 2.828 119 R HA 0.291 4.633 4.340 0.004 0.000 0.264 119 R C -0.431 175.867 176.300 -0.002 0.000 1.022 119 R CA -0.800 55.265 56.100 -0.058 0.000 1.021 119 R CB 0.576 30.842 30.300 -0.056 0.000 1.163 119 R HN -0.007 nan 8.270 nan 0.000 0.494 120 D N 1.823 122.234 120.400 0.019 0.000 2.383 120 D HA 0.042 4.685 4.640 0.004 0.000 0.245 120 D C 0.940 177.295 176.300 0.092 0.000 1.263 120 D CA -0.126 53.900 54.000 0.042 0.000 0.936 120 D CB 0.639 41.452 40.800 0.022 0.000 1.053 120 D HN 0.366 nan 8.370 nan 0.000 0.507 121 V N 1.823 121.823 119.914 0.143 0.000 3.647 121 V HA 0.175 4.297 4.120 0.004 0.000 0.279 121 V C 1.929 178.190 176.094 0.279 0.000 1.314 121 V CA -0.008 62.474 62.300 0.302 0.000 1.125 121 V CB -0.478 31.521 31.823 0.294 0.000 0.907 121 V HN 0.289 nan 8.190 nan 0.000 0.434 122 R N 1.779 122.361 120.500 0.138 0.000 2.127 122 R HA -0.221 4.121 4.340 0.004 0.000 0.238 122 R C 2.401 178.741 176.300 0.066 0.000 1.134 122 R CA 2.134 58.294 56.100 0.100 0.000 0.975 122 R CB -0.426 29.909 30.300 0.057 0.000 0.865 122 R HN 0.874 nan 8.270 nan 0.000 0.447 123 Q N -0.449 119.339 119.800 -0.021 0.000 2.197 123 Q HA -0.224 4.118 4.340 0.004 0.000 0.207 123 Q C 1.187 177.094 176.000 -0.155 0.000 0.984 123 Q CA 1.768 57.482 55.803 -0.148 0.000 0.869 123 Q CB -0.563 27.995 28.738 -0.301 0.000 0.906 123 Q HN 0.443 nan 8.270 nan 0.000 0.426 124 Y N 1.121 121.470 120.300 0.081 0.000 2.293 124 Y HA -0.073 4.479 4.550 0.003 0.000 0.291 124 Y C 2.273 178.211 175.900 0.064 0.000 1.137 124 Y CA 1.104 59.261 58.100 0.096 0.000 1.202 124 Y CB 0.137 38.679 38.460 0.137 0.000 0.990 124 Y HN 0.207 nan 8.280 nan 0.000 0.537 125 V N -1.429 118.595 119.914 0.184 0.000 3.578 125 V HA 0.093 4.216 4.120 0.004 0.000 0.290 125 V C 0.567 176.697 176.094 0.062 0.000 1.376 125 V CA -0.375 61.991 62.300 0.110 0.000 1.083 125 V CB -0.923 30.965 31.823 0.110 0.000 0.911 125 V HN 0.328 nan 8.190 nan 0.000 0.433 126 Q N 1.527 121.354 119.800 0.044 0.000 2.311 126 Q HA 0.429 4.771 4.340 0.004 0.000 0.272 126 Q C 0.956 176.966 176.000 0.016 0.000 1.012 126 Q CA 0.619 56.436 55.803 0.024 0.000 0.891 126 Q CB 0.735 29.478 28.738 0.009 0.000 1.201 126 Q HN 0.950 nan 8.270 nan 0.000 0.391 127 G N 2.265 111.074 108.800 0.015 0.000 2.179 127 G HA2 -0.300 3.663 3.960 0.004 0.000 0.260 127 G HA3 -0.300 3.663 3.960 0.004 0.000 0.260 127 G C 0.450 175.356 174.900 0.010 0.000 0.977 127 G CA 0.124 45.230 45.100 0.010 0.000 0.641 127 G HN 0.735 nan 8.290 nan 0.000 0.533 128 c N 0.545 119.153 118.600 0.014 0.000 2.696 128 c HA 0.551 5.123 4.570 0.004 0.000 0.264 128 c C 2.325 176.421 174.090 0.010 0.000 1.288 128 c CA 0.614 56.949 56.329 0.010 0.000 1.717 128 c CB -0.896 41.620 42.510 0.010 0.000 1.893 128 c HN 2.058 nan 8.230 nan 0.000 0.577 129 G N 1.253 110.061 108.800 0.013 0.000 2.147 129 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 129 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 129 G C 0.127 175.036 174.900 0.014 0.000 1.005 129 G CA 0.653 45.760 45.100 0.012 0.000 0.713 129 G HN 0.931 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556