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 1tby_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRLWcNDGKT 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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 2 V N 2.795 122.707 119.914 -0.002 0.000 2.350 2 V HA 0.435 4.558 4.120 0.005 0.000 0.276 2 V C -0.560 175.573 176.094 0.066 0.000 1.028 2 V CA -0.483 61.868 62.300 0.085 0.000 0.860 2 V CB 0.121 31.980 31.823 0.060 0.000 0.990 2 V HN 0.583 nan 8.190 nan 0.000 0.453 3 F N 2.549 122.506 119.950 0.011 0.000 2.406 3 F HA 0.312 4.841 4.527 0.004 0.000 0.327 3 F C 1.144 176.919 175.800 -0.042 0.000 1.153 3 F CA -0.155 57.818 58.000 -0.047 0.000 1.218 3 F CB 0.617 39.544 39.000 -0.121 0.000 1.215 3 F HN 0.473 nan 8.300 nan 0.000 0.570 4 E N 1.310 121.565 120.200 0.092 0.000 2.283 4 E HA 0.201 4.554 4.350 0.005 0.000 0.271 4 E C 0.924 177.466 176.600 -0.097 0.000 1.031 4 E CA -0.648 55.768 56.400 0.026 0.000 0.868 4 E CB 1.323 31.026 29.700 0.005 0.000 1.094 4 E HN 0.539 nan 8.360 nan 0.000 0.401 5 R N 1.374 121.778 120.500 -0.160 0.000 2.122 5 R HA -0.217 4.126 4.340 0.005 0.000 0.236 5 R C 1.827 178.007 176.300 -0.200 0.000 1.129 5 R CA 2.294 58.202 56.100 -0.320 0.000 0.925 5 R CB -0.444 29.817 30.300 -0.065 0.000 0.850 5 R HN 0.649 nan 8.270 nan 0.000 0.431 6 c N 0.491 119.044 118.600 -0.078 0.000 2.432 6 c HA -0.011 4.562 4.570 0.005 0.000 0.280 6 c C 2.516 176.589 174.090 -0.028 0.000 1.353 6 c CA 0.558 56.862 56.329 -0.042 0.000 1.766 6 c CB -0.787 41.715 42.510 -0.014 0.000 1.924 6 c HN 0.652 nan 8.230 nan 0.000 0.509 7 E N 0.699 120.894 120.200 -0.008 0.000 2.051 7 E HA -0.247 4.106 4.350 0.005 0.000 0.192 7 E C 2.053 178.715 176.600 0.104 0.000 0.991 7 E CA 1.210 57.643 56.400 0.055 0.000 0.799 7 E CB -0.189 29.554 29.700 0.071 0.000 0.748 7 E HN 0.510 nan 8.360 nan 0.000 0.449 8 L N 0.842 122.083 121.223 0.029 0.000 2.093 8 L HA -0.044 4.299 4.340 0.005 0.000 0.208 8 L C 2.269 179.028 176.870 -0.185 0.000 1.085 8 L CA 2.066 56.779 54.840 -0.211 0.000 0.755 8 L CB -0.698 41.040 42.059 -0.535 0.000 0.904 8 L HN 0.176 nan 8.230 nan 0.000 0.435 9 A N -0.235 122.508 122.820 -0.129 0.000 1.883 9 A HA -0.238 4.085 4.320 0.005 0.000 0.217 9 A C 2.434 179.996 177.584 -0.038 0.000 1.186 9 A CA 1.958 53.956 52.037 -0.065 0.000 0.624 9 A CB -0.559 18.426 19.000 -0.026 0.000 0.822 9 A HN 0.512 nan 8.150 nan 0.000 0.444 10 R N -1.101 119.385 120.500 -0.023 0.000 2.092 10 R HA -0.066 4.277 4.340 0.005 0.000 0.231 10 R C 2.245 178.536 176.300 -0.014 0.000 1.119 10 R CA 1.676 57.771 56.100 -0.008 0.000 0.970 10 R CB -0.666 29.637 30.300 0.004 0.000 0.864 10 R HN 0.548 nan 8.270 nan 0.000 0.440 11 T N 1.698 116.243 114.554 -0.015 0.000 2.746 11 T HA -0.073 4.280 4.350 0.005 0.000 0.267 11 T C 1.890 176.546 174.700 -0.074 0.000 1.039 11 T CA 0.975 63.064 62.100 -0.017 0.000 1.142 11 T CB -0.112 68.771 68.868 0.025 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 1.132 122.285 121.223 -0.116 0.000 2.093 12 L HA -0.076 4.267 4.340 0.005 0.000 0.208 12 L C 2.840 179.648 176.870 -0.104 0.000 1.085 12 L CA 1.113 55.866 54.840 -0.144 0.000 0.755 12 L CB -0.553 41.416 42.059 -0.150 0.000 0.904 12 L HN 0.242 nan 8.230 nan 0.000 0.435 13 K N 1.080 121.449 120.400 -0.052 0.000 2.002 13 K HA -0.220 4.103 4.320 0.005 0.000 0.209 13 K C 2.134 178.719 176.600 -0.024 0.000 1.048 13 K CA 1.539 57.814 56.287 -0.020 0.000 0.930 13 K CB -0.233 32.267 32.500 -0.001 0.000 0.714 13 K HN 0.220 nan 8.250 nan 0.000 0.438 14 R N 0.334 120.818 120.500 -0.027 0.000 2.105 14 R HA -0.022 4.321 4.340 0.005 0.000 0.239 14 R C 2.319 178.598 176.300 -0.036 0.000 1.135 14 R CA 1.397 57.484 56.100 -0.022 0.000 0.967 14 R CB -0.262 30.028 30.300 -0.016 0.000 0.861 14 R HN 0.273 nan 8.270 nan 0.000 0.442 15 L N -0.361 120.823 121.223 -0.064 0.000 2.599 15 L HA 0.119 4.462 4.340 0.005 0.000 0.230 15 L C 0.929 177.733 176.870 -0.111 0.000 1.141 15 L CA 0.418 55.204 54.840 -0.091 0.000 0.877 15 L CB 0.198 42.184 42.059 -0.123 0.000 1.009 15 L HN 0.461 nan 8.230 nan 0.000 0.447 16 G N -0.637 108.118 108.800 -0.075 0.000 2.142 16 G HA2 -0.257 3.706 3.960 0.005 0.000 0.225 16 G HA3 -0.257 3.706 3.960 0.005 0.000 0.225 16 G C 0.692 175.575 174.900 -0.029 0.000 1.015 16 G CA 0.068 45.151 45.100 -0.028 0.000 0.716 16 G HN 0.127 nan 8.290 nan 0.000 0.508 17 M N 0.181 119.712 119.600 -0.116 0.000 2.541 17 M HA 0.154 4.637 4.480 0.005 0.000 0.252 17 M C 0.766 177.151 176.300 0.142 0.000 1.125 17 M CA 0.227 55.420 55.300 -0.178 0.000 1.091 17 M CB -0.390 31.849 32.600 -0.602 0.000 1.420 17 M HN 0.264 nan 8.290 nan 0.000 0.486 18 D N 0.928 121.409 120.400 0.134 0.000 2.338 18 D HA 0.357 5.000 4.640 0.005 0.000 0.255 18 D C 1.149 177.562 176.300 0.189 0.000 1.237 18 D CA 1.072 55.184 54.000 0.187 0.000 0.883 18 D CB 0.304 41.172 40.800 0.114 0.000 1.087 18 D HN 0.537 nan 8.370 nan 0.000 0.485 19 G N 3.586 112.516 108.800 0.216 0.000 2.143 19 G HA2 -0.329 3.633 3.960 0.005 0.000 0.249 19 G HA3 -0.329 3.633 3.960 0.005 0.000 0.249 19 G C 0.226 175.218 174.900 0.153 0.000 0.981 19 G CA 0.203 45.387 45.100 0.141 0.000 0.665 19 G HN 0.596 nan 8.290 nan 0.000 0.528 20 Y N 2.049 122.455 120.300 0.177 0.000 2.569 20 Y HA 0.388 4.941 4.550 0.005 0.000 0.332 20 Y C 1.463 177.444 175.900 0.136 0.000 1.120 20 Y CA 0.243 58.435 58.100 0.153 0.000 1.416 20 Y CB 0.412 38.982 38.460 0.183 0.000 1.210 20 Y HN 0.301 nan 8.280 nan 0.000 0.528 21 R N 4.047 124.285 120.500 -0.436 0.000 3.627 21 R HA -0.215 4.128 4.340 0.005 0.000 0.281 21 R C 1.005 177.240 176.300 -0.108 0.000 1.140 21 R CA 1.000 56.951 56.100 -0.248 0.000 0.761 21 R CB -2.219 27.988 30.300 -0.155 0.000 1.181 21 R HN 1.457 nan 8.270 nan 0.000 0.472 22 G N -0.791 107.968 108.800 -0.068 0.000 2.159 22 G HA2 -0.322 3.641 3.960 0.005 0.000 0.256 22 G HA3 -0.322 3.641 3.960 0.005 0.000 0.256 22 G C 0.239 175.111 174.900 -0.047 0.000 0.977 22 G CA 0.263 45.337 45.100 -0.045 0.000 0.652 22 G HN 0.395 nan 8.290 nan 0.000 0.531 23 I N 2.549 123.095 120.570 -0.041 0.000 2.304 23 I HA 0.390 4.563 4.170 0.005 0.000 0.291 23 I C 1.239 177.345 176.117 -0.017 0.000 1.018 23 I CA -0.259 60.939 61.300 -0.170 0.000 1.260 23 I CB 1.465 39.165 38.000 -0.501 0.000 1.390 23 I HN 0.330 nan 8.210 nan 0.000 0.475 24 S N 6.046 121.743 115.700 -0.005 0.000 2.589 24 S HA 0.206 4.679 4.470 0.005 0.000 0.265 24 S C 1.216 175.930 174.600 0.190 0.000 1.342 24 S CA -0.599 57.659 58.200 0.096 0.000 1.005 24 S CB 0.964 64.214 63.200 0.083 0.000 0.909 24 S HN 0.620 nan 8.310 nan 0.000 0.555 25 L N 0.925 122.295 121.223 0.245 0.000 2.079 25 L HA -0.140 4.203 4.340 0.005 0.000 0.210 25 L C 2.995 180.010 176.870 0.242 0.000 1.081 25 L CA 1.695 56.714 54.840 0.297 0.000 0.752 25 L CB -1.181 40.985 42.059 0.178 0.000 0.896 25 L HN 0.982 nan 8.230 nan 0.000 0.433 26 A N -0.165 122.766 122.820 0.184 0.000 1.978 26 A HA -0.219 4.104 4.320 0.005 0.000 0.220 26 A C 2.005 179.693 177.584 0.173 0.000 1.170 26 A CA 1.748 53.906 52.037 0.201 0.000 0.636 26 A CB -0.476 18.644 19.000 0.201 0.000 0.810 26 A HN 0.469 nan 8.150 nan 0.000 0.448 27 N N -1.242 117.534 118.700 0.126 0.000 2.216 27 N HA -0.132 4.611 4.740 0.005 0.000 0.183 27 N C 1.562 177.084 175.510 0.021 0.000 1.017 27 N CA 1.211 54.325 53.050 0.106 0.000 0.861 27 N CB -0.347 38.139 38.487 -0.001 0.000 0.986 27 N HN 0.773 nan 8.380 nan 0.000 0.428 28 W N 1.040 122.345 121.300 0.008 0.000 2.402 28 W HA 0.059 4.721 4.660 0.004 0.000 0.286 28 W C 2.316 178.842 176.519 0.013 0.000 1.221 28 W CA 0.092 57.410 57.345 -0.044 0.000 1.257 28 W CB -0.096 29.333 29.460 -0.051 0.000 1.120 28 W HN -0.007 nan 8.180 nan 0.000 0.551 29 M N -0.873 118.859 119.600 0.220 0.000 2.132 29 M HA -0.167 4.316 4.480 0.005 0.000 0.263 29 M C 2.208 178.443 176.300 -0.107 0.000 1.065 29 M CA 1.128 56.494 55.300 0.111 0.000 1.122 29 M CB -1.857 30.820 32.600 0.128 0.000 1.365 29 M HN 0.177 nan 8.290 nan 0.000 0.411 30 c N 0.698 119.092 118.600 -0.343 0.000 2.413 30 c HA -0.165 4.408 4.570 0.005 0.000 0.276 30 c C 2.815 176.860 174.090 -0.075 0.000 1.248 30 c CA 0.897 56.870 56.329 -0.593 0.000 1.742 30 c CB -1.231 41.074 42.510 -0.342 0.000 2.017 30 c HN 0.516 nan 8.230 nan 0.000 0.481 31 L N 2.017 123.287 121.223 0.078 0.000 2.005 31 L HA 0.087 4.430 4.340 0.005 0.000 0.207 31 L C 2.705 179.601 176.870 0.043 0.000 1.072 31 L CA 2.675 57.571 54.840 0.094 0.000 0.744 31 L CB -1.094 40.939 42.059 -0.044 0.000 0.895 31 L HN 0.328 nan 8.230 nan 0.000 0.433 32 A N -0.548 122.334 122.820 0.103 0.000 1.908 32 A HA -0.256 4.067 4.320 0.005 0.000 0.218 32 A C 2.416 179.898 177.584 -0.170 0.000 1.181 32 A CA 1.974 54.022 52.037 0.018 0.000 0.627 32 A CB -0.720 18.312 19.000 0.054 0.000 0.818 32 A HN 0.450 nan 8.150 nan 0.000 0.445 33 K N -0.771 119.434 120.400 -0.325 0.000 2.001 33 K HA -0.210 4.113 4.320 0.005 0.000 0.214 33 K C 1.805 177.931 176.600 -0.790 0.000 1.050 33 K CA 2.055 57.817 56.287 -0.874 0.000 0.934 33 K CB -0.464 31.506 32.500 -0.883 0.000 0.718 33 K HN 0.725 nan 8.250 nan 0.000 0.443 34 W N 1.284 122.482 121.300 -0.169 0.000 2.584 34 W HA -0.018 4.643 4.660 0.002 0.000 0.264 34 W C 2.254 178.733 176.519 -0.067 0.000 1.264 34 W CA -0.131 57.156 57.345 -0.098 0.000 1.306 34 W CB 0.176 29.597 29.460 -0.064 0.000 1.110 34 W HN 0.151 nan 8.180 nan 0.000 0.606 35 E N -0.240 120.000 120.200 0.068 0.000 2.072 35 E HA -0.114 4.238 4.350 0.005 0.000 0.190 35 E C 1.953 178.563 176.600 0.016 0.000 0.982 35 E CA 1.811 58.253 56.400 0.070 0.000 0.803 35 E CB -0.403 29.330 29.700 0.054 0.000 0.755 35 E HN 0.320 nan 8.360 nan 0.000 0.453 36 S N -2.408 113.247 115.700 -0.075 0.000 2.817 36 S HA 0.308 4.781 4.470 0.005 0.000 0.262 36 S C 1.271 175.776 174.600 -0.157 0.000 1.051 36 S CA 0.450 58.603 58.200 -0.079 0.000 1.185 36 S CB 0.903 64.068 63.200 -0.060 0.000 1.152 36 S HN 0.230 nan 8.310 nan 0.000 0.653 37 G N 1.530 110.132 108.800 -0.330 0.000 2.249 37 G HA2 -0.301 3.662 3.960 0.005 0.000 0.273 37 G HA3 -0.301 3.662 3.960 0.005 0.000 0.273 37 G C 0.209 174.886 174.900 -0.371 0.000 1.036 37 G CA 0.107 44.916 45.100 -0.485 0.000 0.824 37 G HN 0.992 nan 8.290 nan 0.000 0.504 38 Y N -3.182 117.047 120.300 -0.119 0.000 3.689 38 Y HA -0.190 4.364 4.550 0.006 0.000 0.221 38 Y C 0.722 176.619 175.900 -0.004 0.000 1.247 38 Y CA 0.439 58.481 58.100 -0.097 0.000 1.671 38 Y CB -2.249 36.191 38.460 -0.034 0.000 1.521 38 Y HN 0.740 nan 8.280 nan 0.000 0.632 39 N N 0.554 119.291 118.700 0.062 0.000 2.446 39 N HA 0.331 5.074 4.740 0.005 0.000 0.265 39 N C 0.911 176.451 175.510 0.051 0.000 0.975 39 N CA 0.176 53.270 53.050 0.073 0.000 0.928 39 N CB 1.245 39.750 38.487 0.030 0.000 1.160 39 N HN 0.208 nan 8.380 nan 0.000 0.495 40 T N 1.157 115.766 114.554 0.091 0.000 3.035 40 T HA -0.014 4.339 4.350 0.005 0.000 0.268 40 T C 1.160 175.900 174.700 0.066 0.000 1.109 40 T CA 0.935 63.075 62.100 0.067 0.000 1.119 40 T CB -0.054 68.882 68.868 0.114 0.000 0.900 40 T HN 0.505 nan 8.240 nan 0.000 0.503 41 R N 1.213 121.750 120.500 0.062 0.000 2.310 41 R HA 0.499 4.842 4.340 0.005 0.000 0.202 41 R C 0.997 177.336 176.300 0.065 0.000 0.933 41 R CA 0.153 56.292 56.100 0.065 0.000 1.054 41 R CB -0.008 30.320 30.300 0.047 0.000 0.985 41 R HN 0.429 nan 8.270 nan 0.000 0.489 42 A N 1.805 124.657 122.820 0.053 0.000 2.520 42 A HA 0.212 4.535 4.320 0.005 0.000 0.245 42 A C 0.334 177.940 177.584 0.038 0.000 1.072 42 A CA 0.244 52.304 52.037 0.039 0.000 0.761 42 A CB 0.073 19.089 19.000 0.027 0.000 1.004 42 A HN 0.276 nan 8.150 nan 0.000 0.499 43 T N 0.102 114.657 114.554 0.002 0.000 2.900 43 T HA 0.609 4.961 4.350 0.005 0.000 0.295 43 T C -0.748 173.921 174.700 -0.052 0.000 1.044 43 T CA -0.810 61.240 62.100 -0.083 0.000 0.995 43 T CB 1.421 70.212 68.868 -0.129 0.000 1.072 43 T HN 0.766 nan 8.240 nan 0.000 0.473 44 N N 1.124 119.779 118.700 -0.075 0.000 2.519 44 N HA 0.351 5.094 4.740 0.005 0.000 0.286 44 N C -1.583 173.931 175.510 0.006 0.000 1.079 44 N CA -0.762 52.283 53.050 -0.008 0.000 0.878 44 N CB 1.297 39.790 38.487 0.011 0.000 1.375 44 N HN 0.728 nan 8.380 nan 0.000 0.514 45 Y N 3.497 123.753 120.300 -0.072 0.000 2.299 45 Y HA 0.386 4.938 4.550 0.004 0.000 0.326 45 Y C -0.762 175.125 175.900 -0.022 0.000 1.164 45 Y CA -0.495 57.572 58.100 -0.055 0.000 1.234 45 Y CB 0.859 39.296 38.460 -0.038 0.000 1.219 45 Y HN 0.491 nan 8.280 nan 0.000 0.497 46 N N 5.490 123.773 118.700 -0.696 0.000 2.621 46 N HA 0.281 5.024 4.740 0.005 0.000 0.237 46 N C 0.256 175.266 175.510 -0.833 0.000 0.997 46 N CA 0.217 52.955 53.050 -0.521 0.000 0.918 46 N CB 1.729 40.053 38.487 -0.271 0.000 1.122 46 N HN 0.865 nan 8.380 nan 0.000 0.510 47 A N 1.826 124.246 122.820 -0.666 0.000 2.019 47 A HA -0.047 4.276 4.320 0.005 0.000 0.219 47 A C 2.021 179.489 177.584 -0.193 0.000 1.164 47 A CA 1.845 53.636 52.037 -0.411 0.000 0.644 47 A CB -0.484 18.483 19.000 -0.055 0.000 0.805 47 A HN 0.604 nan 8.150 nan 0.000 0.449 48 G N 0.362 109.065 108.800 -0.161 0.000 2.408 48 G HA2 -0.169 3.794 3.960 0.005 0.000 0.217 48 G HA3 -0.169 3.794 3.960 0.005 0.000 0.217 48 G C 1.055 175.904 174.900 -0.084 0.000 1.150 48 G CA 1.360 46.407 45.100 -0.089 0.000 0.776 48 G HN 0.693 nan 8.290 nan 0.000 0.542 49 D N -1.516 118.813 120.400 -0.119 0.000 2.469 49 D HA 0.060 4.703 4.640 0.005 0.000 0.213 49 D C 0.998 177.257 176.300 -0.069 0.000 1.135 49 D CA -0.496 53.459 54.000 -0.076 0.000 0.834 49 D CB -0.193 40.569 40.800 -0.064 0.000 1.009 49 D HN 0.261 nan 8.370 nan 0.000 0.507 50 R N -0.084 120.335 120.500 -0.134 0.000 3.776 50 R HA -0.136 4.207 4.340 0.005 0.000 0.312 50 R C -0.162 176.181 176.300 0.072 0.000 1.181 50 R CA 0.927 57.022 56.100 -0.009 0.000 0.836 50 R CB -2.753 27.620 30.300 0.121 0.000 1.324 50 R HN 0.501 nan 8.270 nan 0.000 0.501 51 S N -1.345 114.321 115.700 -0.056 0.000 2.747 51 S HA 0.763 5.236 4.470 0.005 0.000 0.300 51 S C 0.121 174.753 174.600 0.053 0.000 1.121 51 S CA -0.615 57.613 58.200 0.048 0.000 0.995 51 S CB 2.742 65.953 63.200 0.018 0.000 1.113 51 S HN 0.089 nan 8.310 nan 0.000 0.547 52 T N 1.370 115.985 114.554 0.101 0.000 2.900 52 T HA 0.506 4.859 4.350 0.005 0.000 0.295 52 T C -1.744 172.882 174.700 -0.124 0.000 1.044 52 T CA -0.736 61.335 62.100 -0.049 0.000 0.995 52 T CB 1.402 70.178 68.868 -0.154 0.000 1.072 52 T HN 0.633 nan 8.240 nan 0.000 0.473 53 D N 1.643 121.946 120.400 -0.163 0.000 2.193 53 D HA 0.368 5.011 4.640 0.005 0.000 0.244 53 D C -0.965 175.242 176.300 -0.154 0.000 1.064 53 D CA -0.111 53.885 54.000 -0.007 0.000 0.845 53 D CB 1.349 42.201 40.800 0.088 0.000 1.148 53 D HN 0.433 nan 8.370 nan 0.000 0.464 54 Y N 0.423 120.821 120.300 0.163 0.000 2.364 54 Y HA 0.491 5.045 4.550 0.006 0.000 0.340 54 Y C 1.171 177.147 175.900 0.127 0.000 0.975 54 Y CA -0.273 57.907 58.100 0.132 0.000 1.089 54 Y CB 2.054 40.589 38.460 0.124 0.000 1.192 54 Y HN 0.667 nan 8.280 nan 0.000 0.454 55 G N 2.025 110.961 108.800 0.226 0.000 2.681 55 G HA2 -0.296 3.667 3.960 0.005 0.000 0.220 55 G HA3 -0.296 3.667 3.960 0.005 0.000 0.220 55 G C 0.615 175.535 174.900 0.034 0.000 1.353 55 G CA -0.117 45.057 45.100 0.123 0.000 0.872 55 G HN 0.844 nan 8.290 nan 0.000 0.557 56 I N -0.871 119.634 120.570 -0.107 0.000 2.423 56 I HA -0.025 4.148 4.170 0.005 0.000 0.254 56 I C 1.961 177.872 176.117 -0.344 0.000 1.151 56 I CA 1.844 62.972 61.300 -0.288 0.000 1.421 56 I CB -0.151 37.549 38.000 -0.501 0.000 1.079 56 I HN 0.380 nan 8.210 nan 0.000 0.431 57 F N 0.519 120.477 119.950 0.013 0.000 2.695 57 F HA 0.221 4.751 4.527 0.005 0.000 0.303 57 F C 0.714 176.599 175.800 0.141 0.000 1.091 57 F CA -0.486 57.497 58.000 -0.027 0.000 1.300 57 F CB -0.219 38.774 39.000 -0.012 0.000 1.071 57 F HN -0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.127 121.116 119.800 0.316 0.000 2.447 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.348 58 Q C -0.311 175.976 176.000 0.478 0.000 1.421 58 Q CA 0.627 56.630 55.803 0.332 0.000 0.978 58 Q CB -1.823 27.075 28.738 0.266 0.000 1.191 58 Q HN 0.451 nan 8.270 nan 0.000 0.371 59 I N 1.214 122.064 120.570 0.466 0.000 2.371 59 I HA 0.114 4.287 4.170 0.005 0.000 0.290 59 I C 1.234 177.609 176.117 0.431 0.000 1.028 59 I CA -0.215 61.353 61.300 0.446 0.000 1.345 59 I CB 0.770 38.998 38.000 0.380 0.000 1.407 59 I HN 0.184 nan 8.210 nan 0.000 0.501 60 N N 3.854 122.812 118.700 0.429 0.000 2.530 60 N HA -0.005 4.738 4.740 0.005 0.000 0.273 60 N C 0.967 176.653 175.510 0.294 0.000 1.173 60 N CA -0.009 53.234 53.050 0.322 0.000 0.967 60 N CB 1.251 39.874 38.487 0.226 0.000 1.109 60 N HN 0.689 nan 8.380 nan 0.000 0.453 61 S N 3.129 118.988 115.700 0.265 0.000 2.561 61 S HA -0.029 4.444 4.470 0.005 0.000 0.225 61 S C 1.665 176.307 174.600 0.071 0.000 0.977 61 S CA 0.206 58.535 58.200 0.216 0.000 0.926 61 S CB 0.149 63.538 63.200 0.315 0.000 0.769 61 S HN 0.657 nan 8.310 nan 0.000 0.533 62 R N 0.359 120.861 120.500 0.004 0.000 2.062 62 R HA 0.185 4.528 4.340 0.005 0.000 0.226 62 R C 1.618 177.790 176.300 -0.212 0.000 1.125 62 R CA 0.945 56.997 56.100 -0.080 0.000 0.966 62 R CB -0.095 30.153 30.300 -0.087 0.000 0.861 62 R HN 0.322 nan 8.270 nan 0.000 0.433 63 L N -1.524 119.462 121.223 -0.395 0.000 2.357 63 L HA 0.054 4.397 4.340 0.005 0.000 0.211 63 L C 1.353 177.738 176.870 -0.809 0.000 1.075 63 L CA 1.117 55.486 54.840 -0.785 0.000 0.830 63 L CB -0.769 40.431 42.059 -1.431 0.000 0.996 63 L HN 0.318 nan 8.230 nan 0.000 0.467 64 W N -0.553 120.726 121.300 -0.036 0.000 3.033 64 W HA 0.091 4.754 4.660 0.004 0.000 0.250 64 W C 1.186 177.678 176.519 -0.044 0.000 1.105 64 W CA -0.249 57.068 57.345 -0.047 0.000 1.655 64 W CB 0.111 29.559 29.460 -0.019 0.000 1.001 64 W HN 0.080 nan 8.180 nan 0.000 0.653 65 c N 0.187 118.896 118.600 0.182 0.000 2.719 65 c HA 0.713 5.286 4.570 0.005 0.000 0.327 65 c C -0.426 173.679 174.090 0.025 0.000 1.238 65 c CA -1.111 55.269 56.329 0.084 0.000 1.727 65 c CB 0.975 43.528 42.510 0.071 0.000 2.256 65 c HN 0.206 nan 8.230 nan 0.000 0.489 66 N N 0.836 119.528 118.700 -0.013 0.000 2.417 66 N HA 0.428 5.171 4.740 0.005 0.000 0.274 66 N C -0.090 175.398 175.510 -0.038 0.000 0.987 66 N CA -0.177 52.865 53.050 -0.013 0.000 0.912 66 N CB 1.202 39.684 38.487 -0.008 0.000 1.177 66 N HN 0.869 nan 8.380 nan 0.000 0.490 67 D N 2.111 122.510 120.400 -0.001 0.000 2.431 67 D HA 0.218 4.861 4.640 0.005 0.000 0.213 67 D C 1.179 177.499 176.300 0.034 0.000 1.130 67 D CA 0.297 54.299 54.000 0.003 0.000 0.834 67 D CB -0.232 40.623 40.800 0.092 0.000 0.985 67 D HN 0.695 nan 8.370 nan 0.000 0.504 68 G N 2.071 110.889 108.800 0.029 0.000 2.435 68 G HA2 -0.435 3.527 3.960 0.005 0.000 0.245 68 G HA3 -0.435 3.527 3.960 0.005 0.000 0.245 68 G C 1.033 175.956 174.900 0.038 0.000 1.073 68 G CA 0.694 45.810 45.100 0.028 0.000 0.638 68 G HN 0.610 nan 8.290 nan 0.000 0.521 69 K N 0.335 120.770 120.400 0.059 0.000 2.372 69 K HA 0.375 4.697 4.320 0.005 0.000 0.200 69 K C 0.004 176.653 176.600 0.082 0.000 1.022 69 K CA 0.548 56.873 56.287 0.064 0.000 1.125 69 K CB 0.398 32.936 32.500 0.064 0.000 0.855 69 K HN 0.242 nan 8.250 nan 0.000 0.524 70 T N 4.759 119.361 114.554 0.081 0.000 2.749 70 T HA 0.265 4.618 4.350 0.005 0.000 0.287 70 T C -2.478 172.246 174.700 0.041 0.000 0.970 70 T CA -1.517 60.630 62.100 0.078 0.000 0.980 70 T CB 1.415 70.334 68.868 0.085 0.000 0.924 70 T HN 0.161 nan 8.240 nan 0.000 0.456 71 P HA 0.172 nan 4.420 nan 0.000 0.268 71 P C 0.888 178.185 177.300 -0.005 0.000 1.205 71 P CA 0.182 63.290 63.100 0.014 0.000 0.771 71 P CB 0.377 32.087 31.700 0.017 0.000 0.858 72 G N 1.641 110.433 108.800 -0.014 0.000 2.225 72 G HA2 -0.154 3.808 3.960 0.005 0.000 0.267 72 G HA3 -0.154 3.808 3.960 0.005 0.000 0.267 72 G C 0.464 175.335 174.900 -0.049 0.000 1.024 72 G CA 0.118 45.199 45.100 -0.031 0.000 0.784 72 G HN 0.923 nan 8.290 nan 0.000 0.507 73 A N -1.041 121.755 122.820 -0.040 0.000 2.477 73 A HA 0.654 4.977 4.320 0.005 0.000 0.246 73 A C 1.395 178.931 177.584 -0.080 0.000 1.078 73 A CA 0.584 52.587 52.037 -0.057 0.000 0.770 73 A CB 0.892 19.876 19.000 -0.026 0.000 1.011 73 A HN 0.964 nan 8.150 nan 0.000 0.494 74 V N 1.878 121.712 119.914 -0.133 0.000 2.788 74 V HA 0.012 4.135 4.120 0.005 0.000 0.241 74 V C 1.111 177.107 176.094 -0.162 0.000 1.083 74 V CA 0.949 63.154 62.300 -0.159 0.000 1.103 74 V CB -1.149 30.522 31.823 -0.253 0.000 0.800 74 V HN 1.072 nan 8.190 nan 0.000 0.476 75 N N 0.283 118.879 118.700 -0.173 0.000 2.714 75 N HA -0.248 4.495 4.740 0.005 0.000 0.253 75 N C 0.762 176.074 175.510 -0.331 0.000 1.024 75 N CA 0.804 53.755 53.050 -0.166 0.000 0.726 75 N CB -0.953 37.476 38.487 -0.098 0.000 0.908 75 N HN 0.535 nan 8.380 nan 0.000 0.542 76 A N -0.728 121.928 122.820 -0.274 0.000 2.019 76 A HA -0.129 4.194 4.320 0.005 0.000 0.219 76 A C 2.379 179.851 177.584 -0.187 0.000 1.164 76 A CA 1.531 53.425 52.037 -0.238 0.000 0.644 76 A CB -0.487 18.462 19.000 -0.084 0.000 0.805 76 A HN 0.691 nan 8.150 nan 0.000 0.449 77 c N -2.099 116.499 118.600 -0.003 0.000 2.539 77 c HA 0.201 4.774 4.570 0.005 0.000 0.268 77 c C 0.718 174.841 174.090 0.054 0.000 1.395 77 c CA 0.270 56.640 56.329 0.069 0.000 1.757 77 c CB -1.791 40.801 42.510 0.136 0.000 1.851 77 c HN 0.819 nan 8.230 nan 0.000 0.545 78 H N -1.055 118.063 119.070 0.080 0.000 2.756 78 H HA -0.135 4.424 4.556 0.005 0.000 0.315 78 H C -0.371 174.979 175.328 0.036 0.000 1.210 78 H CA 0.438 56.513 56.048 0.046 0.000 1.150 78 H CB -1.612 28.172 29.762 0.038 0.000 1.463 78 H HN 0.446 nan 8.280 nan 0.000 0.427 79 L N 0.240 121.510 121.223 0.078 0.000 2.422 79 L HA 0.416 4.759 4.340 0.005 0.000 0.264 79 L C 0.249 177.127 176.870 0.013 0.000 0.984 79 L CA -0.832 54.039 54.840 0.052 0.000 0.819 79 L CB 2.135 44.225 42.059 0.052 0.000 1.330 79 L HN 0.267 nan 8.230 nan 0.000 0.410 80 S N 0.639 116.335 115.700 -0.007 0.000 2.564 80 S HA 0.042 4.515 4.470 0.005 0.000 0.278 80 S C 1.160 175.696 174.600 -0.106 0.000 1.333 80 S CA -0.594 57.578 58.200 -0.048 0.000 1.048 80 S CB 1.020 64.196 63.200 -0.040 0.000 0.900 80 S HN 0.770 nan 8.310 nan 0.000 0.505 81 c N 3.277 121.745 118.600 -0.220 0.000 2.419 81 c HA -0.044 4.529 4.570 0.005 0.000 0.281 81 c C 2.923 176.757 174.090 -0.426 0.000 1.336 81 c CA 1.094 57.138 56.329 -0.476 0.000 1.770 81 c CB -1.897 40.006 42.510 -1.012 0.000 1.929 81 c HN 1.019 nan 8.230 nan 0.000 0.509 82 S N 1.486 117.037 115.700 -0.247 0.000 2.447 82 S HA -0.042 4.431 4.470 0.005 0.000 0.233 82 S C 1.857 176.424 174.600 -0.054 0.000 1.006 82 S CA 1.153 59.282 58.200 -0.118 0.000 0.957 82 S CB -0.406 62.757 63.200 -0.062 0.000 0.773 82 S HN 0.629 nan 8.310 nan 0.000 0.507 83 A N 1.781 124.571 122.820 -0.049 0.000 2.070 83 A HA 0.233 4.556 4.320 0.005 0.000 0.220 83 A C 2.037 179.628 177.584 0.011 0.000 1.159 83 A CA 0.928 52.959 52.037 -0.010 0.000 0.656 83 A CB -0.660 18.339 19.000 -0.001 0.000 0.800 83 A HN 0.600 nan 8.150 nan 0.000 0.453 84 L N -0.951 120.279 121.223 0.011 0.000 2.591 84 L HA 0.170 4.513 4.340 0.005 0.000 0.228 84 L C 0.954 177.877 176.870 0.089 0.000 1.133 84 L CA 0.099 54.979 54.840 0.066 0.000 0.880 84 L CB -0.133 41.998 42.059 0.119 0.000 1.033 84 L HN 0.309 nan 8.230 nan 0.000 0.450 85 L N -0.757 120.509 121.223 0.072 0.000 2.769 85 L HA 0.212 4.555 4.340 0.005 0.000 0.240 85 L C 0.579 177.484 176.870 0.058 0.000 1.163 85 L CA -0.114 54.779 54.840 0.088 0.000 0.962 85 L CB 0.159 42.283 42.059 0.109 0.000 1.258 85 L HN 0.285 nan 8.230 nan 0.000 0.513 86 Q N 0.028 119.856 119.800 0.045 0.000 2.317 86 Q HA 0.053 4.396 4.340 0.005 0.000 0.229 86 Q C 0.165 176.194 176.000 0.049 0.000 0.984 86 Q CA -0.512 55.313 55.803 0.037 0.000 0.911 86 Q CB 1.351 30.106 28.738 0.028 0.000 1.217 86 Q HN 0.033 nan 8.270 nan 0.000 0.501 87 D N 0.330 120.751 120.400 0.035 0.000 2.183 87 D HA -0.094 4.549 4.640 0.005 0.000 0.203 87 D C 0.261 176.609 176.300 0.080 0.000 0.969 87 D CA 0.911 54.932 54.000 0.034 0.000 0.842 87 D CB -0.095 40.687 40.800 -0.030 0.000 0.957 87 D HN 0.369 nan 8.370 nan 0.000 0.484 88 N N 1.023 119.757 118.700 0.058 0.000 2.411 88 N HA 0.021 4.764 4.740 0.005 0.000 0.259 88 N C 0.715 176.266 175.510 0.068 0.000 1.103 88 N CA -0.136 52.955 53.050 0.069 0.000 0.954 88 N CB 0.345 38.851 38.487 0.032 0.000 1.085 88 N HN 0.101 nan 8.380 nan 0.000 0.485 89 I N 1.051 121.668 120.570 0.079 0.000 3.812 89 I HA 0.311 4.484 4.170 0.005 0.000 0.320 89 I C 1.449 177.560 176.117 -0.011 0.000 1.276 89 I CA -0.239 61.065 61.300 0.006 0.000 1.164 89 I CB -0.071 37.868 38.000 -0.100 0.000 1.009 89 I HN 0.416 nan 8.210 nan 0.000 0.431 90 A N 1.801 124.619 122.820 -0.004 0.000 1.917 90 A HA -0.228 4.095 4.320 0.005 0.000 0.219 90 A C 1.964 179.537 177.584 -0.018 0.000 1.182 90 A CA 2.293 54.317 52.037 -0.021 0.000 0.633 90 A CB -0.581 18.411 19.000 -0.013 0.000 0.819 90 A HN 0.510 nan 8.150 nan 0.000 0.448 91 D N -0.261 120.140 120.400 0.002 0.000 2.123 91 D HA 0.010 4.652 4.640 0.005 0.000 0.200 91 D C 2.302 178.619 176.300 0.029 0.000 0.976 91 D CA 1.371 55.378 54.000 0.012 0.000 0.831 91 D CB -0.443 40.369 40.800 0.020 0.000 0.974 91 D HN 0.415 nan 8.370 nan 0.000 0.469 92 A N 0.805 123.657 122.820 0.054 0.000 1.908 92 A HA -0.155 4.168 4.320 0.005 0.000 0.218 92 A C 2.541 180.220 177.584 0.157 0.000 1.181 92 A CA 1.244 53.361 52.037 0.134 0.000 0.627 92 A CB -0.748 18.319 19.000 0.112 0.000 0.818 92 A HN 0.144 nan 8.150 nan 0.000 0.445 93 V N -0.362 119.589 119.914 0.061 0.000 2.307 93 V HA -0.209 3.914 4.120 0.005 0.000 0.245 93 V C 3.053 179.028 176.094 -0.198 0.000 1.045 93 V CA 1.855 64.100 62.300 -0.092 0.000 1.024 93 V CB -1.104 30.626 31.823 -0.154 0.000 0.651 93 V HN 0.619 nan 8.190 nan 0.000 0.449 94 A N -1.374 121.371 122.820 -0.126 0.000 1.972 94 A HA -0.291 4.032 4.320 0.005 0.000 0.219 94 A C 2.377 179.897 177.584 -0.106 0.000 1.169 94 A CA 2.131 54.092 52.037 -0.125 0.000 0.635 94 A CB -1.059 17.907 19.000 -0.057 0.000 0.810 94 A HN 0.614 nan 8.150 nan 0.000 0.446 95 c N -1.108 117.457 118.600 -0.059 0.000 2.475 95 c HA 0.288 4.861 4.570 0.005 0.000 0.279 95 c C 3.144 177.141 174.090 -0.156 0.000 1.322 95 c CA 0.799 57.095 56.329 -0.055 0.000 1.734 95 c CB -1.235 41.291 42.510 0.027 0.000 2.005 95 c HN 0.677 nan 8.230 nan 0.000 0.495 96 A N 0.561 123.286 122.820 -0.158 0.000 1.940 96 A HA -0.197 4.126 4.320 0.005 0.000 0.219 96 A C 2.187 179.661 177.584 -0.183 0.000 1.176 96 A CA 1.863 53.780 52.037 -0.201 0.000 0.631 96 A CB -0.553 18.064 19.000 -0.638 0.000 0.814 96 A HN 0.755 nan 8.150 nan 0.000 0.446 97 K N -0.978 119.227 120.400 -0.325 0.000 2.097 97 K HA -0.151 4.172 4.320 0.005 0.000 0.205 97 K C 2.305 178.874 176.600 -0.052 0.000 1.050 97 K CA 1.389 57.480 56.287 -0.328 0.000 0.938 97 K CB -0.124 31.932 32.500 -0.739 0.000 0.718 97 K HN 0.351 nan 8.250 nan 0.000 0.442 98 R N 1.450 121.892 120.500 -0.097 0.000 2.073 98 R HA -0.114 4.229 4.340 0.005 0.000 0.234 98 R C 1.887 178.068 176.300 -0.199 0.000 1.134 98 R CA 1.497 57.564 56.100 -0.056 0.000 0.952 98 R CB -0.915 29.379 30.300 -0.010 0.000 0.850 98 R HN -0.043 nan 8.270 nan 0.000 0.433 99 V N 0.748 120.328 119.914 -0.556 0.000 2.278 99 V HA -0.272 3.851 4.120 0.005 0.000 0.251 99 V C 2.241 178.122 176.094 -0.354 0.000 1.062 99 V CA 2.082 63.822 62.300 -0.934 0.000 1.038 99 V CB -0.753 30.371 31.823 -1.166 0.000 0.646 99 V HN 0.495 nan 8.190 nan 0.000 0.447 100 V N -1.824 118.030 119.914 -0.101 0.000 3.573 100 V HA 0.056 4.179 4.120 0.005 0.000 0.270 100 V C 2.079 178.202 176.094 0.048 0.000 1.221 100 V CA 1.011 63.318 62.300 0.011 0.000 1.163 100 V CB -0.937 30.980 31.823 0.155 0.000 0.847 100 V HN 0.415 nan 8.190 nan 0.000 0.468 101 R N 0.399 120.941 120.500 0.069 0.000 2.276 101 R HA 0.086 4.429 4.340 0.005 0.000 0.203 101 R C 0.204 176.529 176.300 0.043 0.000 1.017 101 R CA 0.413 56.554 56.100 0.067 0.000 1.010 101 R CB -0.139 30.220 30.300 0.097 0.000 0.900 101 R HN 0.523 nan 8.270 nan 0.000 0.469 102 D N 0.458 120.883 120.400 0.041 0.000 2.357 102 D HA 0.018 4.661 4.640 0.005 0.000 0.242 102 D C -1.259 175.048 176.300 0.011 0.000 1.153 102 D CA -1.764 52.265 54.000 0.049 0.000 0.918 102 D CB 0.790 41.644 40.800 0.091 0.000 1.181 102 D HN -0.092 nan 8.370 nan 0.000 0.435 103 P HA -0.150 nan 4.420 nan 0.000 0.220 103 P C 0.621 177.908 177.300 -0.022 0.000 1.148 103 P CA 1.231 64.326 63.100 -0.008 0.000 0.803 103 P CB 0.391 32.090 31.700 -0.002 0.000 0.782 104 Q N 0.004 119.793 119.800 -0.019 0.000 2.226 104 Q HA 0.093 4.436 4.340 0.005 0.000 0.204 104 Q C 1.710 177.665 176.000 -0.075 0.000 0.975 104 Q CA 1.160 56.944 55.803 -0.031 0.000 0.866 104 Q CB -1.295 27.430 28.738 -0.021 0.000 0.915 104 Q HN 0.327 nan 8.270 nan 0.000 0.440 105 G N 1.042 109.790 108.800 -0.087 0.000 2.574 105 G HA2 -0.403 3.560 3.960 0.005 0.000 0.286 105 G HA3 -0.403 3.560 3.960 0.005 0.000 0.286 105 G C 0.722 175.512 174.900 -0.183 0.000 1.212 105 G CA 0.168 45.187 45.100 -0.135 0.000 0.979 105 G HN 0.423 nan 8.290 nan 0.000 0.557 106 I N 1.118 121.489 120.570 -0.332 0.000 2.830 106 I HA 0.037 4.210 4.170 0.005 0.000 0.263 106 I C 2.707 178.673 176.117 -0.252 0.000 1.230 106 I CA 1.320 62.393 61.300 -0.379 0.000 1.480 106 I CB -0.177 37.212 38.000 -1.019 0.000 1.095 106 I HN 0.500 nan 8.210 nan 0.000 0.455 107 R N 0.460 120.829 120.500 -0.218 0.000 2.293 107 R HA -0.121 4.222 4.340 0.005 0.000 0.219 107 R C 2.221 178.582 176.300 0.102 0.000 1.091 107 R CA 0.999 57.141 56.100 0.071 0.000 1.004 107 R CB -0.247 30.092 30.300 0.065 0.000 0.865 107 R HN 0.470 nan 8.270 nan 0.000 0.469 108 A N 0.183 122.997 122.820 -0.010 0.000 2.024 108 A HA -0.135 4.188 4.320 0.005 0.000 0.220 108 A C 0.297 177.849 177.584 -0.054 0.000 1.164 108 A CA 0.657 52.631 52.037 -0.106 0.000 0.643 108 A CB -0.153 18.640 19.000 -0.345 0.000 0.806 108 A HN 0.290 nan 8.150 nan 0.000 0.451 109 W N 0.035 121.373 121.300 0.063 0.000 2.308 109 W HA 0.355 5.018 4.660 0.005 0.000 0.311 109 W C 1.195 177.813 176.519 0.165 0.000 1.088 109 W CA -0.498 56.918 57.345 0.118 0.000 1.309 109 W CB 1.133 30.667 29.460 0.122 0.000 1.229 109 W HN 0.084 nan 8.180 nan 0.000 0.427 110 V N 4.860 124.958 119.914 0.305 0.000 2.407 110 V HA -0.287 3.836 4.120 0.005 0.000 0.248 110 V C 2.002 178.214 176.094 0.197 0.000 1.055 110 V CA 2.911 65.339 62.300 0.214 0.000 1.049 110 V CB -0.370 31.531 31.823 0.130 0.000 0.662 110 V HN 0.580 nan 8.190 nan 0.000 0.455 111 A N -0.950 122.001 122.820 0.220 0.000 2.032 111 A HA -0.285 4.038 4.320 0.005 0.000 0.221 111 A C 1.908 179.572 177.584 0.133 0.000 1.165 111 A CA 2.068 54.196 52.037 0.152 0.000 0.645 111 A CB -1.115 18.002 19.000 0.195 0.000 0.807 111 A HN 0.930 nan 8.150 nan 0.000 0.453 112 W N 0.556 121.903 121.300 0.079 0.000 2.379 112 W HA -0.122 4.541 4.660 0.005 0.000 0.307 112 W C 2.341 178.861 176.519 0.002 0.000 1.200 112 W CA 1.754 59.117 57.345 0.030 0.000 1.297 112 W CB -0.145 29.342 29.460 0.045 0.000 1.140 112 W HN 0.252 nan 8.180 nan 0.000 0.507 113 R N 0.026 120.592 120.500 0.111 0.000 2.081 113 R HA -0.181 4.162 4.340 0.005 0.000 0.235 113 R C 1.858 178.037 176.300 -0.202 0.000 1.131 113 R CA 1.750 57.806 56.100 -0.074 0.000 0.960 113 R CB -0.801 29.559 30.300 0.101 0.000 0.856 113 R HN 0.225 nan 8.270 nan 0.000 0.436 114 N N 0.374 118.989 118.700 -0.141 0.000 2.142 114 N HA -0.121 4.622 4.740 0.005 0.000 0.186 114 N C 1.518 176.857 175.510 -0.285 0.000 1.023 114 N CA 1.269 54.212 53.050 -0.178 0.000 0.852 114 N CB -0.063 38.341 38.487 -0.138 0.000 0.998 114 N HN 0.108 nan 8.380 nan 0.000 0.424 115 R N -1.339 118.941 120.500 -0.367 0.000 2.373 115 R HA 0.313 4.656 4.340 0.005 0.000 0.221 115 R C 0.882 176.939 176.300 -0.405 0.000 0.893 115 R CA 0.176 55.979 56.100 -0.495 0.000 1.049 115 R CB 0.478 30.277 30.300 -0.835 0.000 1.119 115 R HN 0.194 nan 8.270 nan 0.000 0.535 116 c N -1.654 116.630 118.600 -0.526 0.000 3.060 116 c HA 0.190 4.763 4.570 0.005 0.000 0.548 116 c C 0.653 174.315 174.090 -0.713 0.000 1.317 116 c CA -0.517 55.487 56.329 -0.541 0.000 2.592 116 c CB -0.088 42.012 42.510 -0.683 0.000 3.519 116 c HN 0.379 nan 8.230 nan 0.000 0.524 117 Q N 2.401 121.494 119.800 -1.180 0.000 2.286 117 Q HA 0.024 4.367 4.340 0.005 0.000 0.290 117 Q C -0.149 175.623 176.000 -0.380 0.000 1.049 117 Q CA 0.893 56.146 55.803 -0.917 0.000 0.923 117 Q CB 0.162 28.369 28.738 -0.884 0.000 1.183 117 Q HN 0.559 nan 8.270 nan 0.000 0.383 118 N N 2.146 120.726 118.700 -0.200 0.000 2.741 118 N HA -0.191 4.552 4.740 0.005 0.000 0.250 118 N C -1.278 174.180 175.510 -0.088 0.000 1.115 118 N CA 1.242 54.231 53.050 -0.101 0.000 0.724 118 N CB -0.831 37.602 38.487 -0.090 0.000 1.090 118 N HN 0.634 nan 8.380 nan 0.000 0.558 119 R N -0.285 120.161 120.500 -0.090 0.000 2.888 119 R HA 0.345 4.688 4.340 0.005 0.000 0.266 119 R C -0.722 175.582 176.300 0.006 0.000 1.020 119 R CA -0.873 55.198 56.100 -0.047 0.000 0.963 119 R CB 1.165 31.429 30.300 -0.061 0.000 1.197 119 R HN -0.083 nan 8.270 nan 0.000 0.481 120 D N 1.407 121.821 120.400 0.023 0.000 2.336 120 D HA 0.089 4.732 4.640 0.005 0.000 0.249 120 D C 0.568 176.924 176.300 0.095 0.000 1.213 120 D CA -0.190 53.837 54.000 0.045 0.000 0.870 120 D CB 1.246 42.058 40.800 0.020 0.000 1.076 120 D HN 0.352 nan 8.370 nan 0.000 0.483 121 V N 2.052 122.058 119.914 0.153 0.000 3.427 121 V HA 0.352 4.475 4.120 0.005 0.000 0.305 121 V C 1.778 178.044 176.094 0.287 0.000 1.412 121 V CA -0.331 62.161 62.300 0.321 0.000 1.086 121 V CB 0.140 32.167 31.823 0.340 0.000 0.964 121 V HN 0.199 nan 8.190 nan 0.000 0.439 122 R N 2.239 122.822 120.500 0.138 0.000 2.189 122 R HA -0.010 4.333 4.340 0.005 0.000 0.218 122 R C 2.408 178.742 176.300 0.056 0.000 1.074 122 R CA 1.509 57.673 56.100 0.107 0.000 0.991 122 R CB -0.519 29.822 30.300 0.068 0.000 0.883 122 R HN 0.813 nan 8.270 nan 0.000 0.457 123 Q N -0.590 119.188 119.800 -0.036 0.000 2.297 123 Q HA -0.214 4.129 4.340 0.005 0.000 0.208 123 Q C 1.029 176.946 176.000 -0.139 0.000 0.981 123 Q CA 1.597 57.329 55.803 -0.119 0.000 0.876 123 Q CB -0.674 27.933 28.738 -0.218 0.000 0.921 123 Q HN 0.429 nan 8.270 nan 0.000 0.446 124 Y N 1.369 121.720 120.300 0.083 0.000 2.439 124 Y HA -0.067 4.485 4.550 0.004 0.000 0.292 124 Y C 2.393 178.332 175.900 0.064 0.000 1.130 124 Y CA 1.296 59.452 58.100 0.093 0.000 1.254 124 Y CB 0.171 38.708 38.460 0.129 0.000 1.000 124 Y HN 0.202 nan 8.280 nan 0.000 0.554 125 V N -2.744 117.275 119.914 0.175 0.000 3.578 125 V HA 0.112 4.235 4.120 0.005 0.000 0.290 125 V C 0.668 176.801 176.094 0.064 0.000 1.376 125 V CA -0.302 62.065 62.300 0.111 0.000 1.083 125 V CB -0.318 31.571 31.823 0.111 0.000 0.911 125 V HN 0.202 nan 8.190 nan 0.000 0.433 126 Q N 1.804 121.634 119.800 0.050 0.000 2.271 126 Q HA 0.354 4.697 4.340 0.005 0.000 0.273 126 Q C 1.138 177.150 176.000 0.020 0.000 1.051 126 Q CA 1.321 57.141 55.803 0.028 0.000 0.901 126 Q CB 0.538 29.283 28.738 0.012 0.000 1.174 126 Q HN 1.007 nan 8.270 nan 0.000 0.385 127 G N 3.049 111.860 108.800 0.018 0.000 2.195 127 G HA2 -0.276 3.687 3.960 0.005 0.000 0.246 127 G HA3 -0.276 3.687 3.960 0.005 0.000 0.246 127 G C 0.615 175.522 174.900 0.013 0.000 0.984 127 G CA 0.151 45.258 45.100 0.013 0.000 0.633 127 G HN 0.702 nan 8.290 nan 0.000 0.525 128 c N 1.262 119.871 118.600 0.017 0.000 2.562 128 c HA 0.527 5.100 4.570 0.005 0.000 0.266 128 c C 2.217 176.315 174.090 0.012 0.000 1.382 128 c CA 0.563 56.900 56.329 0.012 0.000 1.742 128 c CB -1.023 41.494 42.510 0.012 0.000 1.812 128 c HN 2.109 nan 8.230 nan 0.000 0.559 129 G N 1.236 110.046 108.800 0.015 0.000 2.314 129 G HA2 -0.142 3.821 3.960 0.005 0.000 0.292 129 G HA3 -0.142 3.821 3.960 0.005 0.000 0.292 129 G C -0.251 174.659 174.900 0.017 0.000 1.059 129 G CA 0.509 45.618 45.100 0.015 0.000 0.982 129 G HN 0.449 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556