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 2bqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAAAAAKRVV 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 1 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 2 V N 5.360 125.247 119.914 -0.045 0.000 2.318 2 V HA 0.374 4.497 4.120 0.005 0.000 0.271 2 V C -0.194 175.926 176.094 0.044 0.000 1.030 2 V CA -0.531 61.800 62.300 0.052 0.000 0.844 2 V CB 0.097 31.945 31.823 0.042 0.000 1.015 2 V HN 0.547 nan 8.190 nan 0.000 0.460 3 F N 2.760 122.716 119.950 0.010 0.000 2.459 3 F HA 0.230 4.759 4.527 0.004 0.000 0.346 3 F C 1.254 177.031 175.800 -0.039 0.000 1.128 3 F CA 0.114 58.087 58.000 -0.046 0.000 1.268 3 F CB 0.585 39.509 39.000 -0.127 0.000 1.161 3 F HN 0.457 nan 8.300 nan 0.000 0.583 4 E N 2.209 122.490 120.200 0.134 0.000 2.313 4 E HA 0.150 4.503 4.350 0.005 0.000 0.272 4 E C 0.969 177.542 176.600 -0.046 0.000 1.038 4 E CA -0.585 55.851 56.400 0.059 0.000 0.863 4 E CB 1.235 30.953 29.700 0.030 0.000 1.060 4 E HN 0.585 nan 8.360 nan 0.000 0.402 5 R N 1.524 121.973 120.500 -0.086 0.000 2.143 5 R HA -0.239 4.104 4.340 0.005 0.000 0.239 5 R C 1.898 178.093 176.300 -0.174 0.000 1.126 5 R CA 2.499 58.462 56.100 -0.228 0.000 0.927 5 R CB -0.470 29.825 30.300 -0.009 0.000 0.860 5 R HN 0.656 nan 8.270 nan 0.000 0.433 6 c N 0.430 118.992 118.600 -0.063 0.000 2.435 6 c HA -0.036 4.537 4.570 0.005 0.000 0.279 6 c C 2.558 176.629 174.090 -0.030 0.000 1.321 6 c CA 0.742 57.048 56.329 -0.038 0.000 1.752 6 c CB -0.891 41.614 42.510 -0.010 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.760 120.960 120.200 -0.000 0.000 2.077 7 E HA -0.249 4.104 4.350 0.005 0.000 0.193 7 E C 2.056 178.698 176.600 0.070 0.000 0.989 7 E CA 1.218 57.658 56.400 0.066 0.000 0.800 7 E CB -0.198 29.575 29.700 0.121 0.000 0.746 7 E HN 0.524 nan 8.360 nan 0.000 0.452 8 L N 0.917 122.111 121.223 -0.048 0.000 2.056 8 L HA -0.039 4.304 4.340 0.005 0.000 0.207 8 L C 2.320 179.033 176.870 -0.262 0.000 1.078 8 L CA 2.097 56.713 54.840 -0.373 0.000 0.749 8 L CB -0.764 40.887 42.059 -0.680 0.000 0.901 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.103 122.614 122.820 -0.173 0.000 1.892 9 A HA -0.261 4.062 4.320 0.005 0.000 0.218 9 A C 2.426 179.974 177.584 -0.059 0.000 1.188 9 A CA 2.123 54.107 52.037 -0.088 0.000 0.631 9 A CB -0.599 18.377 19.000 -0.039 0.000 0.822 9 A HN 0.532 nan 8.150 nan 0.000 0.447 10 R N -1.222 119.253 120.500 -0.043 0.000 2.092 10 R HA -0.069 4.274 4.340 0.005 0.000 0.231 10 R C 2.290 178.570 176.300 -0.034 0.000 1.119 10 R CA 1.679 57.765 56.100 -0.023 0.000 0.970 10 R CB -0.777 29.520 30.300 -0.005 0.000 0.864 10 R HN 0.534 nan 8.270 nan 0.000 0.440 11 T N 1.815 116.341 114.554 -0.047 0.000 2.708 11 T HA -0.088 4.264 4.350 0.005 0.000 0.266 11 T C 1.893 176.534 174.700 -0.098 0.000 1.037 11 T CA 1.070 63.139 62.100 -0.052 0.000 1.146 11 T CB -0.134 68.710 68.868 -0.041 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.472 121.611 121.223 -0.140 0.000 2.093 12 L HA -0.070 4.273 4.340 0.005 0.000 0.208 12 L C 2.666 179.464 176.870 -0.120 0.000 1.085 12 L CA 1.267 56.014 54.840 -0.155 0.000 0.755 12 L CB -0.438 41.533 42.059 -0.147 0.000 0.904 12 L HN 0.223 nan 8.230 nan 0.000 0.435 13 K N 0.532 120.892 120.400 -0.067 0.000 2.026 13 K HA -0.223 4.100 4.320 0.005 0.000 0.208 13 K C 2.309 178.886 176.600 -0.038 0.000 1.048 13 K CA 1.313 57.580 56.287 -0.034 0.000 0.929 13 K CB -0.025 32.470 32.500 -0.009 0.000 0.713 13 K HN 0.031 nan 8.250 nan 0.000 0.439 14 R N 0.357 120.833 120.500 -0.040 0.000 2.152 14 R HA -0.044 4.299 4.340 0.005 0.000 0.232 14 R C 1.649 177.919 176.300 -0.049 0.000 1.117 14 R CA 1.082 57.162 56.100 -0.033 0.000 0.981 14 R CB -0.060 30.225 30.300 -0.024 0.000 0.870 14 R HN 0.227 nan 8.270 nan 0.000 0.451 15 L N -0.494 120.680 121.223 -0.082 0.000 2.599 15 L HA 0.210 4.552 4.340 0.005 0.000 0.230 15 L C 0.997 177.787 176.870 -0.135 0.000 1.141 15 L CA 0.438 55.210 54.840 -0.114 0.000 0.877 15 L CB 0.336 42.304 42.059 -0.152 0.000 1.009 15 L HN 0.499 nan 8.230 nan 0.000 0.447 16 G N -0.478 108.268 108.800 -0.091 0.000 2.160 16 G HA2 -0.285 3.677 3.960 0.005 0.000 0.244 16 G HA3 -0.285 3.677 3.960 0.005 0.000 0.244 16 G C 0.799 175.661 174.900 -0.064 0.000 1.022 16 G CA 0.307 45.377 45.100 -0.049 0.000 0.741 16 G HN 0.136 nan 8.290 nan 0.000 0.508 17 M N 0.101 119.603 119.600 -0.164 0.000 2.388 17 M HA 0.129 4.612 4.480 0.005 0.000 0.265 17 M C 0.964 177.308 176.300 0.073 0.000 1.088 17 M CA 0.325 55.459 55.300 -0.276 0.000 1.134 17 M CB -0.710 31.483 32.600 -0.678 0.000 1.384 17 M HN 0.267 nan 8.290 nan 0.000 0.447 18 D N 1.233 121.688 120.400 0.092 0.000 2.389 18 D HA 0.281 4.924 4.640 0.005 0.000 0.263 18 D C 1.193 177.601 176.300 0.180 0.000 1.255 18 D CA 1.376 55.475 54.000 0.166 0.000 0.914 18 D CB 0.105 40.965 40.800 0.099 0.000 1.116 18 D HN 0.581 nan 8.370 nan 0.000 0.502 19 G N 3.612 112.546 108.800 0.223 0.000 2.159 19 G HA2 -0.336 3.627 3.960 0.005 0.000 0.256 19 G HA3 -0.336 3.627 3.960 0.005 0.000 0.256 19 G C 0.255 175.250 174.900 0.157 0.000 0.977 19 G CA 0.207 45.397 45.100 0.149 0.000 0.652 19 G HN 0.606 nan 8.290 nan 0.000 0.531 20 Y N 2.371 122.777 120.300 0.176 0.000 2.569 20 Y HA 0.376 4.928 4.550 0.005 0.000 0.332 20 Y C 1.509 177.489 175.900 0.133 0.000 1.120 20 Y CA 0.333 58.520 58.100 0.144 0.000 1.416 20 Y CB 0.340 38.889 38.460 0.148 0.000 1.210 20 Y HN 0.335 nan 8.280 nan 0.000 0.528 21 R N 4.102 124.342 120.500 -0.432 0.000 3.627 21 R HA -0.214 4.129 4.340 0.005 0.000 0.281 21 R C 0.991 177.212 176.300 -0.132 0.000 1.140 21 R CA 0.987 56.916 56.100 -0.286 0.000 0.761 21 R CB -2.197 27.951 30.300 -0.254 0.000 1.181 21 R HN 1.428 nan 8.270 nan 0.000 0.472 22 G N -0.575 108.174 108.800 -0.086 0.000 2.159 22 G HA2 -0.324 3.639 3.960 0.005 0.000 0.256 22 G HA3 -0.324 3.639 3.960 0.005 0.000 0.256 22 G C 0.237 175.094 174.900 -0.071 0.000 0.977 22 G CA 0.313 45.375 45.100 -0.064 0.000 0.652 22 G HN 0.401 nan 8.290 nan 0.000 0.531 23 I N 2.537 123.072 120.570 -0.059 0.000 2.304 23 I HA 0.415 4.587 4.170 0.005 0.000 0.291 23 I C 1.152 177.260 176.117 -0.014 0.000 1.018 23 I CA -0.247 60.939 61.300 -0.190 0.000 1.260 23 I CB 1.521 39.188 38.000 -0.556 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.613 121.299 115.700 -0.024 0.000 2.584 24 S HA 0.111 4.584 4.470 0.005 0.000 0.270 24 S C 0.967 175.677 174.600 0.184 0.000 1.346 24 S CA -0.660 57.594 58.200 0.090 0.000 1.018 24 S CB 1.211 64.457 63.200 0.076 0.000 0.899 24 S HN 0.619 nan 8.310 nan 0.000 0.542 25 L N 2.400 123.767 121.223 0.240 0.000 2.042 25 L HA 0.027 4.369 4.340 0.005 0.000 0.210 25 L C 2.629 179.641 176.870 0.237 0.000 1.076 25 L CA 2.436 57.448 54.840 0.287 0.000 0.749 25 L CB -1.616 40.545 42.059 0.170 0.000 0.893 25 L HN 0.959 nan 8.230 nan 0.000 0.432 26 A N -0.649 122.280 122.820 0.181 0.000 1.978 26 A HA -0.234 4.089 4.320 0.005 0.000 0.220 26 A C 2.136 179.815 177.584 0.158 0.000 1.170 26 A CA 1.936 54.092 52.037 0.198 0.000 0.636 26 A CB -0.747 18.374 19.000 0.201 0.000 0.810 26 A HN 0.645 nan 8.150 nan 0.000 0.448 27 N N -1.250 117.519 118.700 0.115 0.000 2.171 27 N HA -0.135 4.608 4.740 0.005 0.000 0.184 27 N C 1.580 177.096 175.510 0.010 0.000 1.021 27 N CA 1.252 54.354 53.050 0.087 0.000 0.854 27 N CB -0.377 38.106 38.487 -0.007 0.000 0.994 27 N HN 0.767 nan 8.380 nan 0.000 0.426 28 W N 1.076 122.377 121.300 0.002 0.000 2.374 28 W HA 0.023 4.685 4.660 0.004 0.000 0.288 28 W C 2.305 178.853 176.519 0.049 0.000 1.218 28 W CA 0.166 57.488 57.345 -0.038 0.000 1.245 28 W CB -0.082 29.343 29.460 -0.058 0.000 1.126 28 W HN 0.014 nan 8.180 nan 0.000 0.545 29 M N -1.015 118.729 119.600 0.240 0.000 2.132 29 M HA -0.162 4.321 4.480 0.005 0.000 0.263 29 M C 2.192 178.467 176.300 -0.041 0.000 1.065 29 M CA 1.114 56.504 55.300 0.150 0.000 1.122 29 M CB -1.858 30.845 32.600 0.171 0.000 1.365 29 M HN 0.171 nan 8.290 nan 0.000 0.411 30 c N 0.591 118.996 118.600 -0.324 0.000 2.429 30 c HA -0.146 4.427 4.570 0.005 0.000 0.277 30 c C 2.817 176.865 174.090 -0.070 0.000 1.262 30 c CA 0.802 56.741 56.329 -0.650 0.000 1.733 30 c CB -1.227 40.986 42.510 -0.497 0.000 2.010 30 c HN 0.524 nan 8.230 nan 0.000 0.483 31 L N 2.062 123.338 121.223 0.090 0.000 1.994 31 L HA 0.052 4.394 4.340 0.005 0.000 0.208 31 L C 2.665 179.582 176.870 0.079 0.000 1.071 31 L CA 2.689 57.600 54.840 0.119 0.000 0.745 31 L CB -0.973 41.065 42.059 -0.036 0.000 0.892 31 L HN 0.330 nan 8.230 nan 0.000 0.431 32 A N -0.453 122.452 122.820 0.142 0.000 1.940 32 A HA -0.275 4.048 4.320 0.005 0.000 0.219 32 A C 2.327 179.845 177.584 -0.109 0.000 1.176 32 A CA 2.043 54.117 52.037 0.061 0.000 0.631 32 A CB -0.672 18.384 19.000 0.093 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.446 33 K N -0.783 119.455 120.400 -0.271 0.000 2.002 33 K HA -0.176 4.147 4.320 0.005 0.000 0.209 33 K C 1.541 177.671 176.600 -0.784 0.000 1.048 33 K CA 2.019 57.774 56.287 -0.886 0.000 0.930 33 K CB -0.590 31.410 32.500 -0.833 0.000 0.714 33 K HN 0.641 nan 8.250 nan 0.000 0.438 34 W N 0.902 122.115 121.300 -0.145 0.000 2.658 34 W HA 0.105 4.766 4.660 0.002 0.000 0.263 34 W C 1.992 178.486 176.519 -0.042 0.000 1.274 34 W CA 0.018 57.315 57.345 -0.079 0.000 1.343 34 W CB 0.273 29.701 29.460 -0.053 0.000 1.106 34 W HN 0.088 nan 8.180 nan 0.000 0.615 35 E N -0.215 120.046 120.200 0.101 0.000 2.086 35 E HA -0.088 4.265 4.350 0.005 0.000 0.190 35 E C 1.898 178.525 176.600 0.044 0.000 0.975 35 E CA 1.732 58.192 56.400 0.100 0.000 0.813 35 E CB -0.275 29.472 29.700 0.079 0.000 0.768 35 E HN 0.320 nan 8.360 nan 0.000 0.457 36 S N -2.399 113.275 115.700 -0.044 0.000 2.744 36 S HA 0.311 4.784 4.470 0.005 0.000 0.265 36 S C 1.273 175.800 174.600 -0.122 0.000 1.065 36 S CA 0.425 58.595 58.200 -0.051 0.000 1.191 36 S CB 1.026 64.207 63.200 -0.031 0.000 1.150 36 S HN 0.225 nan 8.310 nan 0.000 0.646 37 G N 1.495 110.124 108.800 -0.285 0.000 2.198 37 G HA2 -0.280 3.683 3.960 0.005 0.000 0.257 37 G HA3 -0.280 3.683 3.960 0.005 0.000 0.257 37 G C 0.180 174.910 174.900 -0.282 0.000 1.042 37 G CA -0.016 44.825 45.100 -0.431 0.000 0.791 37 G HN 0.963 nan 8.290 nan 0.000 0.502 38 Y N -2.993 117.245 120.300 -0.103 0.000 3.589 38 Y HA -0.192 4.361 4.550 0.006 0.000 0.218 38 Y C 0.727 176.640 175.900 0.023 0.000 1.234 38 Y CA 0.435 58.492 58.100 -0.072 0.000 1.576 38 Y CB -2.258 36.191 38.460 -0.019 0.000 1.487 38 Y HN 0.719 nan 8.280 nan 0.000 0.616 39 N N 0.588 119.348 118.700 0.099 0.000 2.446 39 N HA 0.315 5.058 4.740 0.005 0.000 0.265 39 N C 0.928 176.480 175.510 0.070 0.000 0.975 39 N CA 0.189 53.292 53.050 0.088 0.000 0.928 39 N CB 1.252 39.763 38.487 0.040 0.000 1.160 39 N HN 0.217 nan 8.380 nan 0.000 0.495 40 T N 1.098 115.713 114.554 0.101 0.000 2.995 40 T HA -0.108 4.245 4.350 0.005 0.000 0.269 40 T C 1.211 175.958 174.700 0.079 0.000 1.091 40 T CA 0.874 63.024 62.100 0.084 0.000 1.128 40 T CB -0.115 68.822 68.868 0.116 0.000 0.891 40 T HN 0.687 nan 8.240 nan 0.000 0.492 41 R N 1.290 121.831 120.500 0.068 0.000 2.359 41 R HA 0.647 4.990 4.340 0.005 0.000 0.231 41 R C 0.831 177.174 176.300 0.072 0.000 0.913 41 R CA -0.002 56.142 56.100 0.074 0.000 1.075 41 R CB -0.213 30.119 30.300 0.054 0.000 1.087 41 R HN 0.292 nan 8.270 nan 0.000 0.515 42 A N 1.829 124.686 122.820 0.062 0.000 2.524 42 A HA 0.268 4.591 4.320 0.005 0.000 0.250 42 A C 0.220 177.833 177.584 0.048 0.000 1.078 42 A CA 0.402 52.468 52.037 0.048 0.000 0.761 42 A CB 0.001 19.024 19.000 0.039 0.000 1.012 42 A HN 0.498 nan 8.150 nan 0.000 0.500 43 T N 0.263 114.825 114.554 0.013 0.000 2.893 43 T HA 0.650 5.003 4.350 0.005 0.000 0.293 43 T C -0.848 173.825 174.700 -0.044 0.000 1.027 43 T CA -0.878 61.180 62.100 -0.069 0.000 0.988 43 T CB 1.503 70.303 68.868 -0.113 0.000 1.043 43 T HN 0.534 nan 8.240 nan 0.000 0.461 44 N N 0.896 119.556 118.700 -0.067 0.000 2.480 44 N HA 0.402 5.145 4.740 0.005 0.000 0.289 44 N C -1.996 173.528 175.510 0.024 0.000 1.073 44 N CA -0.627 52.427 53.050 0.007 0.000 0.885 44 N CB 1.332 39.839 38.487 0.033 0.000 1.421 44 N HN 0.738 nan 8.380 nan 0.000 0.503 45 Y N 2.850 123.113 120.300 -0.061 0.000 2.316 45 Y HA 0.395 4.947 4.550 0.003 0.000 0.331 45 Y C -0.474 175.419 175.900 -0.012 0.000 1.083 45 Y CA -0.404 57.668 58.100 -0.047 0.000 1.206 45 Y CB 0.609 39.048 38.460 -0.034 0.000 1.195 45 Y HN 0.457 nan 8.280 nan 0.000 0.497 46 N N 5.938 124.272 118.700 -0.610 0.000 2.589 46 N HA 0.238 4.981 4.740 0.005 0.000 0.232 46 N C 0.466 175.492 175.510 -0.807 0.000 1.015 46 N CA 0.325 53.092 53.050 -0.472 0.000 0.931 46 N CB 1.661 39.993 38.487 -0.257 0.000 1.150 46 N HN 0.884 nan 8.380 nan 0.000 0.512 47 A N 2.247 124.735 122.820 -0.554 0.000 1.940 47 A HA -0.094 4.229 4.320 0.005 0.000 0.219 47 A C 2.091 179.574 177.584 -0.168 0.000 1.176 47 A CA 1.944 53.806 52.037 -0.292 0.000 0.631 47 A CB -0.697 18.320 19.000 0.027 0.000 0.814 47 A HN 0.608 nan 8.150 nan 0.000 0.446 48 G N 0.377 109.092 108.800 -0.141 0.000 2.440 48 G HA2 -0.247 3.716 3.960 0.005 0.000 0.218 48 G HA3 -0.247 3.716 3.960 0.005 0.000 0.218 48 G C 1.083 175.933 174.900 -0.082 0.000 1.154 48 G CA 1.449 46.501 45.100 -0.079 0.000 0.767 48 G HN 0.727 nan 8.290 nan 0.000 0.552 49 D N -1.472 118.851 120.400 -0.128 0.000 2.503 49 D HA 0.062 4.705 4.640 0.005 0.000 0.218 49 D C 0.868 177.099 176.300 -0.114 0.000 1.183 49 D CA -0.428 53.514 54.000 -0.097 0.000 0.827 49 D CB -0.077 40.679 40.800 -0.072 0.000 1.034 49 D HN 0.279 nan 8.370 nan 0.000 0.510 50 R N 0.245 120.625 120.500 -0.200 0.000 3.770 50 R HA -0.146 4.197 4.340 0.005 0.000 0.305 50 R C -0.081 176.194 176.300 -0.042 0.000 1.184 50 R CA 0.953 56.989 56.100 -0.106 0.000 0.823 50 R CB -2.718 27.623 30.300 0.069 0.000 1.285 50 R HN 0.492 nan 8.270 nan 0.000 0.499 51 S N -1.348 114.258 115.700 -0.158 0.000 2.718 51 S HA 0.769 5.242 4.470 0.005 0.000 0.300 51 S C 0.081 174.666 174.600 -0.025 0.000 1.117 51 S CA -0.619 57.559 58.200 -0.037 0.000 1.002 51 S CB 2.766 65.932 63.200 -0.056 0.000 1.092 51 S HN 0.092 nan 8.310 nan 0.000 0.542 52 T N 1.480 116.079 114.554 0.074 0.000 2.893 52 T HA 0.487 4.840 4.350 0.005 0.000 0.293 52 T C -1.737 172.918 174.700 -0.076 0.000 1.027 52 T CA -0.735 61.342 62.100 -0.040 0.000 0.988 52 T CB 1.405 70.181 68.868 -0.153 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.774 122.107 120.400 -0.112 0.000 2.198 53 D HA 0.374 5.016 4.640 0.005 0.000 0.245 53 D C -0.878 175.365 176.300 -0.095 0.000 1.079 53 D CA -0.030 54.002 54.000 0.054 0.000 0.854 53 D CB 1.191 42.075 40.800 0.138 0.000 1.148 53 D HN 0.425 nan 8.370 nan 0.000 0.456 54 Y N 0.370 120.789 120.300 0.197 0.000 2.393 54 Y HA 0.492 5.046 4.550 0.006 0.000 0.341 54 Y C 1.219 177.214 175.900 0.159 0.000 0.988 54 Y CA -0.294 57.903 58.100 0.162 0.000 1.078 54 Y CB 2.084 40.634 38.460 0.149 0.000 1.203 54 Y HN 0.647 nan 8.280 nan 0.000 0.453 55 G N 1.952 110.911 108.800 0.264 0.000 2.693 55 G HA2 -0.315 3.648 3.960 0.005 0.000 0.226 55 G HA3 -0.315 3.648 3.960 0.005 0.000 0.226 55 G C 0.656 175.598 174.900 0.070 0.000 1.354 55 G CA 0.036 45.232 45.100 0.160 0.000 0.873 55 G HN 0.864 nan 8.290 nan 0.000 0.562 56 I N -1.065 119.469 120.570 -0.060 0.000 2.361 56 I HA 0.007 4.179 4.170 0.005 0.000 0.251 56 I C 1.990 177.912 176.117 -0.324 0.000 1.133 56 I CA 1.848 62.992 61.300 -0.260 0.000 1.413 56 I CB -0.130 37.571 38.000 -0.498 0.000 1.073 56 I HN 0.369 nan 8.210 nan 0.000 0.424 57 F N 0.842 120.820 119.950 0.047 0.000 2.664 57 F HA 0.234 4.764 4.527 0.005 0.000 0.303 57 F C 0.630 176.538 175.800 0.180 0.000 1.092 57 F CA -0.499 57.498 58.000 -0.005 0.000 1.305 57 F CB -0.294 38.700 39.000 -0.011 0.000 1.054 57 F HN -0.001 nan 8.300 nan 0.000 0.565 58 Q N 1.158 121.165 119.800 0.346 0.000 2.448 58 Q HA -0.209 4.133 4.340 0.005 0.000 0.356 58 Q C -0.286 176.039 176.000 0.542 0.000 1.430 58 Q CA 0.619 56.649 55.803 0.378 0.000 1.011 58 Q CB -1.670 27.261 28.738 0.322 0.000 1.203 58 Q HN 0.459 nan 8.270 nan 0.000 0.351 59 I N 1.242 122.122 120.570 0.516 0.000 2.416 59 I HA 0.098 4.270 4.170 0.005 0.000 0.288 59 I C 1.251 177.674 176.117 0.509 0.000 1.051 59 I CA -0.152 61.459 61.300 0.518 0.000 1.375 59 I CB 0.695 38.965 38.000 0.451 0.000 1.407 59 I HN 0.182 nan 8.210 nan 0.000 0.516 60 N N 4.070 123.082 118.700 0.521 0.000 2.497 60 N HA -0.011 4.732 4.740 0.005 0.000 0.271 60 N C 1.049 176.786 175.510 0.377 0.000 1.142 60 N CA -0.048 53.269 53.050 0.444 0.000 0.965 60 N CB 1.200 39.954 38.487 0.444 0.000 1.077 60 N HN 0.707 nan 8.380 nan 0.000 0.462 61 S N 3.371 119.252 115.700 0.300 0.000 2.507 61 S HA -0.098 4.375 4.470 0.005 0.000 0.235 61 S C 1.679 176.254 174.600 -0.042 0.000 0.988 61 S CA 0.406 58.719 58.200 0.187 0.000 0.944 61 S CB 0.045 63.423 63.200 0.297 0.000 0.762 61 S HN 0.683 nan 8.310 nan 0.000 0.526 62 R N 0.026 120.399 120.500 -0.212 0.000 2.093 62 R HA 0.018 4.361 4.340 0.005 0.000 0.224 62 R C 1.072 176.892 176.300 -0.800 0.000 1.101 62 R CA 1.392 57.129 56.100 -0.604 0.000 0.979 62 R CB -0.058 29.644 30.300 -0.996 0.000 0.877 62 R HN 0.627 nan 8.270 nan 0.000 0.441 63 Y N -3.636 116.416 120.300 -0.414 0.000 2.585 63 Y HA 0.213 4.766 4.550 0.004 0.000 0.272 63 Y C 1.181 176.526 175.900 -0.924 0.000 1.119 63 Y CA -0.685 56.912 58.100 -0.838 0.000 1.255 63 Y CB -0.156 37.480 38.460 -1.372 0.000 1.284 63 Y HN 0.004 nan 8.280 nan 0.000 0.499 64 W N 0.295 121.684 121.300 0.148 0.000 2.699 64 W HA 0.307 4.969 4.660 0.004 0.000 0.265 64 W C 0.484 177.021 176.519 0.029 0.000 1.210 64 W CA 0.029 57.420 57.345 0.078 0.000 1.414 64 W CB 0.189 29.713 29.460 0.107 0.000 1.043 64 W HN 0.007 nan 8.180 nan 0.000 0.599 65 c N -0.194 118.523 118.600 0.195 0.000 2.889 65 c HA 0.684 5.257 4.570 0.005 0.000 0.307 65 c C -0.536 173.551 174.090 -0.005 0.000 1.251 65 c CA -1.343 55.032 56.329 0.077 0.000 1.593 65 c CB 0.938 43.480 42.510 0.053 0.000 2.104 65 c HN 0.199 nan 8.230 nan 0.000 0.476 66 N N 0.886 119.561 118.700 -0.041 0.000 2.425 66 N HA 0.464 5.206 4.740 0.005 0.000 0.268 66 N C 0.095 175.567 175.510 -0.063 0.000 0.991 66 N CA -0.081 52.940 53.050 -0.048 0.000 0.931 66 N CB 1.074 39.536 38.487 -0.042 0.000 1.130 66 N HN 0.864 nan 8.380 nan 0.000 0.493 67 D N 2.200 122.583 120.400 -0.029 0.000 2.469 67 D HA 0.196 4.839 4.640 0.005 0.000 0.213 67 D C 1.199 177.511 176.300 0.020 0.000 1.135 67 D CA 0.319 54.312 54.000 -0.012 0.000 0.834 67 D CB -0.308 40.532 40.800 0.067 0.000 1.009 67 D HN 0.701 nan 8.370 nan 0.000 0.507 68 G N 2.162 110.966 108.800 0.007 0.000 2.412 68 G HA2 -0.453 3.510 3.960 0.005 0.000 0.252 68 G HA3 -0.453 3.510 3.960 0.005 0.000 0.252 68 G C 1.050 175.961 174.900 0.018 0.000 1.038 68 G CA 0.910 46.014 45.100 0.007 0.000 0.628 68 G HN 0.629 nan 8.290 nan 0.000 0.531 69 K N 0.196 120.621 120.400 0.042 0.000 2.372 69 K HA 0.361 4.684 4.320 0.005 0.000 0.200 69 K C 0.080 176.715 176.600 0.059 0.000 1.022 69 K CA 0.541 56.858 56.287 0.049 0.000 1.125 69 K CB 0.344 32.880 32.500 0.060 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.524 70 T N 3.994 118.574 114.554 0.043 0.000 2.744 70 T HA 0.281 4.634 4.350 0.005 0.000 0.291 70 T C -2.555 172.129 174.700 -0.026 0.000 0.957 70 T CA -1.517 60.596 62.100 0.020 0.000 1.002 70 T CB 1.417 70.288 68.868 0.005 0.000 0.919 70 T HN 0.054 nan 8.240 nan 0.000 0.468 71 P HA 0.233 nan 4.420 nan 0.000 0.268 71 P C 0.900 178.152 177.300 -0.080 0.000 1.205 71 P CA 0.288 63.363 63.100 -0.041 0.000 0.771 71 P CB 0.298 31.981 31.700 -0.029 0.000 0.858 72 G N 1.648 110.403 108.800 -0.075 0.000 2.390 72 G HA2 -0.084 3.879 3.960 0.005 0.000 0.299 72 G HA3 -0.084 3.879 3.960 0.005 0.000 0.299 72 G C 0.409 175.216 174.900 -0.154 0.000 1.002 72 G CA 0.135 45.177 45.100 -0.098 0.000 0.979 72 G HN 0.804 nan 8.290 nan 0.000 0.513 73 A N -1.216 121.516 122.820 -0.146 0.000 2.279 73 A HA 0.909 5.231 4.320 0.005 0.000 0.303 73 A C 0.351 177.830 177.584 -0.174 0.000 1.108 73 A CA 0.075 51.994 52.037 -0.197 0.000 0.830 73 A CB 1.653 20.563 19.000 -0.151 0.000 1.106 73 A HN 1.243 nan 8.150 nan 0.000 0.493 74 V N 0.490 120.271 119.914 -0.222 0.000 3.102 74 V HA 0.483 4.606 4.120 0.005 0.000 0.312 74 V C -0.468 175.490 176.094 -0.225 0.000 1.135 74 V CA -0.828 61.353 62.300 -0.199 0.000 1.022 74 V CB 2.258 33.955 31.823 -0.210 0.000 1.056 74 V HN 0.889 nan 8.190 nan 0.000 0.436 75 N N 0.591 119.138 118.700 -0.255 0.000 2.844 75 N HA 0.497 5.240 4.740 0.005 0.000 0.268 75 N C 0.558 175.727 175.510 -0.568 0.000 1.574 75 N CA 0.300 53.169 53.050 -0.302 0.000 0.838 75 N CB 1.160 39.509 38.487 -0.230 0.000 1.177 75 N HN 0.779 nan 8.380 nan 0.000 0.495 76 A N 1.529 124.133 122.820 -0.360 0.000 1.858 76 A HA -0.033 4.290 4.320 0.005 0.000 0.216 76 A C 2.031 179.636 177.584 0.035 0.000 1.190 76 A CA 1.828 53.742 52.037 -0.206 0.000 0.617 76 A CB -0.858 18.011 19.000 -0.217 0.000 0.827 76 A HN 0.539 nan 8.150 nan 0.000 0.443 77 A N -2.060 120.914 122.820 0.256 0.000 2.172 77 A HA 0.105 4.428 4.320 0.005 0.000 0.216 77 A C 0.830 178.560 177.584 0.244 0.000 1.154 77 A CA 1.274 53.494 52.037 0.305 0.000 0.701 77 A CB -0.736 18.459 19.000 0.326 0.000 0.789 77 A HN 0.836 nan 8.150 nan 0.000 0.465 78 H N -2.575 116.565 119.070 0.117 0.000 2.826 78 H HA -0.106 4.453 4.556 0.005 0.000 0.306 78 H C -0.286 175.074 175.328 0.053 0.000 1.235 78 H CA 0.892 56.980 56.048 0.066 0.000 1.150 78 H CB -1.833 27.961 29.762 0.054 0.000 1.409 78 H HN 0.471 nan 8.280 nan 0.000 0.420 79 L N -0.475 120.808 121.223 0.099 0.000 2.309 79 L HA 0.556 4.898 4.340 0.005 0.000 0.261 79 L C 0.242 177.123 176.870 0.018 0.000 1.021 79 L CA -0.977 53.903 54.840 0.068 0.000 0.823 79 L CB 2.092 44.197 42.059 0.077 0.000 1.366 79 L HN 0.222 nan 8.230 nan 0.000 0.423 80 S N -0.271 115.426 115.700 -0.005 0.000 2.537 80 S HA 0.101 4.574 4.470 0.005 0.000 0.275 80 S C 1.003 175.538 174.600 -0.109 0.000 1.272 80 S CA -0.748 57.422 58.200 -0.049 0.000 1.050 80 S CB 1.064 64.241 63.200 -0.038 0.000 0.961 80 S HN 0.736 nan 8.310 nan 0.000 0.496 81 c N 3.520 121.982 118.600 -0.230 0.000 2.409 81 c HA -0.033 4.540 4.570 0.005 0.000 0.284 81 c C 3.008 176.857 174.090 -0.402 0.000 1.354 81 c CA 1.041 57.073 56.329 -0.496 0.000 1.787 81 c CB -1.810 40.002 42.510 -1.162 0.000 1.900 81 c HN 0.991 nan 8.230 nan 0.000 0.520 82 S N 0.982 116.549 115.700 -0.221 0.000 2.383 82 S HA -0.160 4.313 4.470 0.005 0.000 0.229 82 S C 2.039 176.617 174.600 -0.036 0.000 1.030 82 S CA 1.541 59.687 58.200 -0.092 0.000 1.002 82 S CB -0.265 62.907 63.200 -0.047 0.000 0.829 82 S HN 0.657 nan 8.310 nan 0.000 0.467 83 A N 0.836 123.636 122.820 -0.033 0.000 2.070 83 A HA 0.113 4.436 4.320 0.005 0.000 0.220 83 A C 1.799 179.401 177.584 0.030 0.000 1.159 83 A CA 1.044 53.084 52.037 0.005 0.000 0.656 83 A CB -0.533 18.473 19.000 0.011 0.000 0.800 83 A HN 0.611 nan 8.150 nan 0.000 0.453 84 L N -1.043 120.200 121.223 0.033 0.000 2.629 84 L HA 0.210 4.553 4.340 0.005 0.000 0.230 84 L C 1.002 177.945 176.870 0.122 0.000 1.151 84 L CA 0.004 54.901 54.840 0.095 0.000 0.924 84 L CB -0.048 42.099 42.059 0.147 0.000 1.137 84 L HN 0.284 nan 8.230 nan 0.000 0.457 85 L N -1.002 120.278 121.223 0.096 0.000 2.808 85 L HA 0.214 4.557 4.340 0.005 0.000 0.246 85 L C 0.685 177.597 176.870 0.071 0.000 1.153 85 L CA -0.107 54.798 54.840 0.108 0.000 0.956 85 L CB 0.311 42.447 42.059 0.128 0.000 1.270 85 L HN 0.299 nan 8.230 nan 0.000 0.528 86 Q N 0.069 119.904 119.800 0.058 0.000 2.382 86 Q HA 0.028 4.371 4.340 0.005 0.000 0.229 86 Q C 0.106 176.136 176.000 0.049 0.000 1.006 86 Q CA -0.424 55.404 55.803 0.043 0.000 0.916 86 Q CB 1.172 29.931 28.738 0.036 0.000 1.235 86 Q HN 0.016 nan 8.270 nan 0.000 0.512 87 D N 0.197 120.613 120.400 0.027 0.000 2.183 87 D HA -0.092 4.551 4.640 0.005 0.000 0.203 87 D C 0.207 176.545 176.300 0.062 0.000 0.969 87 D CA 0.853 54.861 54.000 0.012 0.000 0.842 87 D CB 0.040 40.812 40.800 -0.047 0.000 0.957 87 D HN 0.361 nan 8.370 nan 0.000 0.484 88 N N 1.403 120.135 118.700 0.052 0.000 2.420 88 N HA 0.010 4.753 4.740 0.005 0.000 0.262 88 N C 0.752 176.309 175.510 0.078 0.000 1.144 88 N CA -0.092 52.999 53.050 0.069 0.000 0.952 88 N CB 0.722 39.230 38.487 0.035 0.000 1.081 88 N HN 0.122 nan 8.380 nan 0.000 0.480 89 I N 1.412 122.041 120.570 0.098 0.000 3.812 89 I HA 0.221 4.394 4.170 0.005 0.000 0.319 89 I C 1.416 177.541 176.117 0.013 0.000 1.353 89 I CA -0.385 60.940 61.300 0.043 0.000 1.170 89 I CB 0.014 37.995 38.000 -0.030 0.000 1.057 89 I HN 0.318 nan 8.210 nan 0.000 0.411 90 A N 1.733 124.560 122.820 0.012 0.000 1.877 90 A HA -0.182 4.141 4.320 0.005 0.000 0.216 90 A C 1.926 179.503 177.584 -0.011 0.000 1.186 90 A CA 2.051 54.081 52.037 -0.013 0.000 0.620 90 A CB -0.489 18.506 19.000 -0.009 0.000 0.822 90 A HN 0.498 nan 8.150 nan 0.000 0.443 91 D N -0.053 120.355 120.400 0.013 0.000 2.144 91 D HA 0.008 4.650 4.640 0.005 0.000 0.200 91 D C 2.220 178.547 176.300 0.045 0.000 0.978 91 D CA 1.358 55.372 54.000 0.023 0.000 0.833 91 D CB -0.408 40.412 40.800 0.033 0.000 0.961 91 D HN 0.423 nan 8.370 nan 0.000 0.470 92 A N 1.210 124.075 122.820 0.075 0.000 1.902 92 A HA -0.039 4.283 4.320 0.005 0.000 0.217 92 A C 2.328 180.007 177.584 0.159 0.000 1.181 92 A CA 2.095 54.228 52.037 0.159 0.000 0.623 92 A CB -0.645 18.450 19.000 0.159 0.000 0.818 92 A HN 0.230 nan 8.150 nan 0.000 0.443 93 A N -0.113 122.743 122.820 0.060 0.000 1.902 93 A HA 0.164 4.486 4.320 0.005 0.000 0.217 93 A C 2.504 179.939 177.584 -0.249 0.000 1.181 93 A CA 2.085 54.046 52.037 -0.126 0.000 0.623 93 A CB -1.022 17.876 19.000 -0.171 0.000 0.818 93 A HN 1.065 nan 8.150 nan 0.000 0.443 94 A N -0.242 122.489 122.820 -0.150 0.000 1.933 94 A HA 0.175 4.498 4.320 0.005 0.000 0.218 94 A C 2.470 179.989 177.584 -0.108 0.000 1.175 94 A CA 2.040 53.989 52.037 -0.147 0.000 0.628 94 A CB -0.897 18.062 19.000 -0.068 0.000 0.814 94 A HN 1.003 nan 8.150 nan 0.000 0.444 95 A N -0.122 122.674 122.820 -0.039 0.000 1.873 95 A HA 0.218 4.540 4.320 0.005 0.000 0.215 95 A C 2.505 180.035 177.584 -0.090 0.000 1.186 95 A CA 1.888 53.927 52.037 0.004 0.000 0.616 95 A CB -1.047 18.014 19.000 0.102 0.000 0.823 95 A HN 1.063 nan 8.150 nan 0.000 0.442 96 A N -0.190 122.564 122.820 -0.109 0.000 1.978 96 A HA -0.184 4.138 4.320 0.005 0.000 0.220 96 A C 2.098 179.609 177.584 -0.122 0.000 1.170 96 A CA 1.901 53.862 52.037 -0.127 0.000 0.636 96 A CB -0.416 18.205 19.000 -0.631 0.000 0.810 96 A HN 0.561 nan 8.150 nan 0.000 0.448 97 K N -0.987 119.232 120.400 -0.301 0.000 2.057 97 K HA -0.158 4.165 4.320 0.005 0.000 0.206 97 K C 2.348 178.931 176.600 -0.027 0.000 1.050 97 K CA 1.444 57.544 56.287 -0.311 0.000 0.935 97 K CB -0.153 31.897 32.500 -0.750 0.000 0.715 97 K HN 0.342 nan 8.250 nan 0.000 0.439 98 R N 1.496 121.942 120.500 -0.090 0.000 2.091 98 R HA -0.113 4.229 4.340 0.005 0.000 0.238 98 R C 1.882 178.016 176.300 -0.276 0.000 1.136 98 R CA 1.472 57.542 56.100 -0.050 0.000 0.959 98 R CB -0.910 29.412 30.300 0.037 0.000 0.856 98 R HN -0.024 nan 8.270 nan 0.000 0.437 99 V N 0.734 120.253 119.914 -0.659 0.000 2.255 99 V HA -0.250 3.873 4.120 0.005 0.000 0.247 99 V C 2.272 178.073 176.094 -0.488 0.000 1.051 99 V CA 1.983 63.576 62.300 -1.178 0.000 1.018 99 V CB -0.762 30.343 31.823 -1.197 0.000 0.641 99 V HN 0.477 nan 8.190 nan 0.000 0.445 100 V N -1.506 118.316 119.914 -0.153 0.000 3.444 100 V HA 0.011 4.133 4.120 0.005 0.000 0.271 100 V C 2.079 178.184 176.094 0.019 0.000 1.188 100 V CA 1.393 63.682 62.300 -0.018 0.000 1.168 100 V CB -1.045 30.860 31.823 0.136 0.000 0.810 100 V HN 0.410 nan 8.190 nan 0.000 0.500 101 R N 0.066 120.588 120.500 0.037 0.000 2.299 101 R HA 0.107 4.449 4.340 0.005 0.000 0.197 101 R C 0.092 176.414 176.300 0.036 0.000 0.971 101 R CA 0.218 56.354 56.100 0.060 0.000 1.030 101 R CB 0.034 30.399 30.300 0.108 0.000 0.932 101 R HN 0.557 nan 8.270 nan 0.000 0.477 102 D N -0.370 120.042 120.400 0.019 0.000 2.283 102 D HA 0.086 4.728 4.640 0.005 0.000 0.248 102 D C -1.361 174.932 176.300 -0.012 0.000 1.072 102 D CA -2.079 51.943 54.000 0.036 0.000 0.929 102 D CB 1.260 42.108 40.800 0.080 0.000 1.182 102 D HN -0.125 nan 8.370 nan 0.000 0.433 103 P HA -0.221 nan 4.420 nan 0.000 0.217 103 P C 0.887 178.159 177.300 -0.048 0.000 1.148 103 P CA 1.323 64.407 63.100 -0.028 0.000 0.834 103 P CB 0.412 32.101 31.700 -0.018 0.000 0.783 104 Q N -0.645 119.121 119.800 -0.057 0.000 2.170 104 Q HA -0.001 4.342 4.340 0.005 0.000 0.203 104 Q C 1.582 177.513 176.000 -0.114 0.000 0.976 104 Q CA 1.109 56.866 55.803 -0.077 0.000 0.858 104 Q CB -0.501 28.183 28.738 -0.090 0.000 0.907 104 Q HN 0.314 nan 8.270 nan 0.000 0.433 105 G N 1.194 109.917 108.800 -0.128 0.000 2.550 105 G HA2 -0.369 3.593 3.960 0.005 0.000 0.277 105 G HA3 -0.369 3.593 3.960 0.005 0.000 0.277 105 G C 0.505 175.273 174.900 -0.219 0.000 1.190 105 G CA 0.169 45.169 45.100 -0.166 0.000 0.971 105 G HN 0.355 nan 8.290 nan 0.000 0.559 106 I N 1.660 122.001 120.570 -0.381 0.000 2.700 106 I HA 0.035 4.208 4.170 0.005 0.000 0.261 106 I C 2.602 178.515 176.117 -0.341 0.000 1.219 106 I CA 1.762 62.734 61.300 -0.547 0.000 1.463 106 I CB -0.212 37.020 38.000 -1.281 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.452 107 R N 0.114 120.475 120.500 -0.230 0.000 2.316 107 R HA 0.028 4.371 4.340 0.005 0.000 0.202 107 R C 2.228 178.555 176.300 0.046 0.000 1.029 107 R CA 0.758 56.883 56.100 0.043 0.000 1.018 107 R CB -0.367 29.964 30.300 0.052 0.000 0.888 107 R HN 0.433 nan 8.270 nan 0.000 0.471 108 A N 0.633 123.396 122.820 -0.095 0.000 2.024 108 A HA -0.131 4.192 4.320 0.005 0.000 0.220 108 A C 0.344 177.803 177.584 -0.208 0.000 1.164 108 A CA 0.650 52.536 52.037 -0.251 0.000 0.643 108 A CB -0.167 18.503 19.000 -0.551 0.000 0.806 108 A HN 0.288 nan 8.150 nan 0.000 0.451 109 W N 0.026 121.348 121.300 0.036 0.000 2.332 109 W HA 0.379 5.042 4.660 0.004 0.000 0.306 109 W C 0.599 177.211 176.519 0.155 0.000 1.149 109 W CA -0.765 56.645 57.345 0.109 0.000 1.271 109 W CB 1.141 30.683 29.460 0.137 0.000 1.243 109 W HN -0.029 nan 8.180 nan 0.000 0.459 110 V N 3.732 123.818 119.914 0.288 0.000 2.594 110 V HA -0.299 3.823 4.120 0.005 0.000 0.253 110 V C 2.279 178.490 176.094 0.196 0.000 1.069 110 V CA 2.353 64.775 62.300 0.203 0.000 1.082 110 V CB -0.922 30.973 31.823 0.120 0.000 0.680 110 V HN 0.717 nan 8.190 nan 0.000 0.469 111 A N -0.937 122.030 122.820 0.245 0.000 2.019 111 A HA -0.274 4.049 4.320 0.005 0.000 0.219 111 A C 1.918 179.575 177.584 0.123 0.000 1.164 111 A CA 1.784 53.920 52.037 0.165 0.000 0.644 111 A CB -0.791 18.341 19.000 0.220 0.000 0.805 111 A HN 0.752 nan 8.150 nan 0.000 0.449 112 W N 0.639 121.993 121.300 0.089 0.000 2.381 112 W HA -0.140 4.523 4.660 0.005 0.000 0.301 112 W C 2.236 178.747 176.519 -0.012 0.000 1.205 112 W CA 1.813 59.174 57.345 0.027 0.000 1.285 112 W CB -0.129 29.359 29.460 0.046 0.000 1.133 112 W HN 0.249 nan 8.180 nan 0.000 0.521 113 R N 0.198 120.725 120.500 0.046 0.000 2.096 113 R HA -0.167 4.176 4.340 0.005 0.000 0.235 113 R C 1.952 178.105 176.300 -0.245 0.000 1.127 113 R CA 1.888 57.911 56.100 -0.128 0.000 0.968 113 R CB -0.626 29.715 30.300 0.069 0.000 0.861 113 R HN 0.184 nan 8.270 nan 0.000 0.440 114 N N 0.290 118.880 118.700 -0.185 0.000 2.135 114 N HA -0.104 4.639 4.740 0.005 0.000 0.186 114 N C 1.281 176.592 175.510 -0.333 0.000 1.027 114 N CA 1.276 54.197 53.050 -0.214 0.000 0.849 114 N CB -0.020 38.368 38.487 -0.164 0.000 1.002 114 N HN 0.274 nan 8.380 nan 0.000 0.425 115 R N -0.918 119.321 120.500 -0.434 0.000 2.437 115 R HA 0.376 4.718 4.340 0.005 0.000 0.257 115 R C 0.816 176.829 176.300 -0.479 0.000 0.927 115 R CA 0.112 55.864 56.100 -0.580 0.000 1.078 115 R CB -0.224 29.394 30.300 -1.137 0.000 1.161 115 R HN 0.214 nan 8.270 nan 0.000 0.529 116 c N 0.291 118.532 118.600 -0.598 0.000 2.544 116 c HA 0.159 4.731 4.570 0.005 0.000 0.475 116 c C 1.205 174.822 174.090 -0.788 0.000 1.360 116 c CA -0.223 55.723 56.329 -0.639 0.000 2.555 116 c CB 0.023 42.044 42.510 -0.816 0.000 3.012 116 c HN 0.465 nan 8.230 nan 0.000 0.552 117 Q N 2.076 121.074 119.800 -1.336 0.000 2.304 117 Q HA -0.024 4.319 4.340 0.005 0.000 0.301 117 Q C -0.108 175.639 176.000 -0.422 0.000 1.063 117 Q CA 0.991 56.158 55.803 -1.059 0.000 0.947 117 Q CB -0.105 28.022 28.738 -1.018 0.000 1.201 117 Q HN 0.684 nan 8.270 nan 0.000 0.389 118 N N 1.718 120.292 118.700 -0.211 0.000 2.735 118 N HA -0.244 4.499 4.740 0.005 0.000 0.248 118 N C -1.159 174.293 175.510 -0.097 0.000 1.083 118 N CA 0.729 53.716 53.050 -0.105 0.000 0.703 118 N CB -0.514 37.919 38.487 -0.091 0.000 1.005 118 N HN 0.555 nan 8.380 nan 0.000 0.550 119 R N -0.156 120.289 120.500 -0.092 0.000 2.867 119 R HA 0.293 4.635 4.340 0.005 0.000 0.268 119 R C -1.050 175.261 176.300 0.018 0.000 1.014 119 R CA -0.939 55.134 56.100 -0.045 0.000 0.946 119 R CB 0.981 31.246 30.300 -0.059 0.000 1.208 119 R HN -0.019 nan 8.270 nan 0.000 0.477 120 D N 1.790 122.212 120.400 0.036 0.000 2.359 120 D HA 0.059 4.702 4.640 0.005 0.000 0.250 120 D C 0.757 177.130 176.300 0.121 0.000 1.264 120 D CA -0.095 53.940 54.000 0.060 0.000 0.911 120 D CB 1.066 41.885 40.800 0.033 0.000 1.056 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 2.049 122.071 119.914 0.180 0.000 3.621 121 V HA 0.198 4.320 4.120 0.005 0.000 0.285 121 V C 1.990 178.276 176.094 0.320 0.000 1.346 121 V CA -0.142 62.380 62.300 0.370 0.000 1.104 121 V CB -0.386 31.644 31.823 0.345 0.000 0.913 121 V HN 0.329 nan 8.190 nan 0.000 0.432 122 R N 1.977 122.570 120.500 0.154 0.000 2.105 122 R HA -0.236 4.107 4.340 0.005 0.000 0.239 122 R C 2.403 178.741 176.300 0.064 0.000 1.135 122 R CA 2.173 58.337 56.100 0.106 0.000 0.967 122 R CB -0.421 29.916 30.300 0.061 0.000 0.861 122 R HN 0.882 nan 8.270 nan 0.000 0.442 123 Q N -0.348 119.434 119.800 -0.030 0.000 2.308 123 Q HA -0.213 4.130 4.340 0.005 0.000 0.209 123 Q C 1.097 176.989 176.000 -0.179 0.000 0.985 123 Q CA 1.737 57.452 55.803 -0.147 0.000 0.881 123 Q CB -0.485 28.094 28.738 -0.266 0.000 0.917 123 Q HN 0.436 nan 8.270 nan 0.000 0.443 124 Y N 0.819 121.174 120.300 0.092 0.000 2.439 124 Y HA -0.020 4.532 4.550 0.004 0.000 0.292 124 Y C 1.984 177.925 175.900 0.068 0.000 1.130 124 Y CA 0.983 59.146 58.100 0.105 0.000 1.254 124 Y CB 0.511 39.058 38.460 0.144 0.000 1.000 124 Y HN 0.237 nan 8.280 nan 0.000 0.554 125 V N -3.599 116.416 119.914 0.167 0.000 3.346 125 V HA 0.278 4.401 4.120 0.005 0.000 0.309 125 V C 0.023 176.152 176.094 0.059 0.000 1.457 125 V CA -0.523 61.838 62.300 0.103 0.000 1.069 125 V CB -0.149 31.738 31.823 0.108 0.000 0.944 125 V HN -0.115 nan 8.190 nan 0.000 0.449 126 Q N 1.823 121.649 119.800 0.043 0.000 2.313 126 Q HA 0.546 4.888 4.340 0.005 0.000 0.266 126 Q C 1.343 177.352 176.000 0.017 0.000 0.989 126 Q CA 1.703 57.520 55.803 0.024 0.000 0.890 126 Q CB 0.742 29.486 28.738 0.009 0.000 1.200 126 Q HN 0.971 nan 8.270 nan 0.000 0.396 127 G N 1.762 110.571 108.800 0.016 0.000 2.179 127 G HA2 -0.318 3.645 3.960 0.005 0.000 0.260 127 G HA3 -0.318 3.645 3.960 0.005 0.000 0.260 127 G C 0.850 175.756 174.900 0.011 0.000 0.977 127 G CA 0.271 45.378 45.100 0.011 0.000 0.641 127 G HN 0.697 nan 8.290 nan 0.000 0.533 128 c N 0.690 119.299 118.600 0.015 0.000 2.539 128 c HA 0.517 5.090 4.570 0.005 0.000 0.268 128 c C 2.384 176.480 174.090 0.011 0.000 1.395 128 c CA 0.810 57.146 56.329 0.011 0.000 1.757 128 c CB -0.960 41.556 42.510 0.011 0.000 1.851 128 c HN 2.101 nan 8.230 nan 0.000 0.545 129 G N 1.068 109.877 108.800 0.014 0.000 2.160 129 G HA2 -0.163 3.800 3.960 0.005 0.000 0.244 129 G HA3 -0.163 3.800 3.960 0.005 0.000 0.244 129 G C 0.049 174.958 174.900 0.015 0.000 1.022 129 G CA 0.595 45.703 45.100 0.013 0.000 0.741 129 G HN 0.908 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556