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 3cl3_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATYEVLCEVA RKLGTDDREV VLFLLNVFIP QPTLAQLIGA LRALKEEGRL DATA SEQUENCE TFPLLAECLF RAGRRDLLRD LLHLDPRFLE RHLAGTMSYF SPYQLTVLHV DATA SEQUENCE DGELCARDIR SLIFLSXXXX XXXSTPQTFL HWVYCMENLD LLGPTDVDAL DATA SEQUENCE MSMLRSLSRV DLQRQVQTLM GL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 T N -2.377 112.192 114.554 0.026 0.000 3.113 3 T HA 0.193 4.543 4.350 -0.000 0.000 0.256 3 T C 1.770 176.494 174.700 0.040 0.000 1.131 3 T CA 2.125 64.249 62.100 0.040 0.000 1.074 3 T CB -0.932 67.963 68.868 0.045 0.000 0.944 3 T HN 1.407 nan 8.240 nan 0.000 0.516 4 Y N 1.125 121.441 120.300 0.027 0.000 2.439 4 Y HA 0.175 4.725 4.550 -0.000 0.000 0.292 4 Y C 2.316 178.228 175.900 0.019 0.000 1.130 4 Y CA 1.237 59.350 58.100 0.022 0.000 1.254 4 Y CB -0.792 37.677 38.460 0.015 0.000 1.000 4 Y HN 0.571 nan 8.280 nan 0.000 0.554 5 E N -0.051 120.161 120.200 0.021 0.000 2.204 5 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 5 E C 2.092 178.704 176.600 0.020 0.000 0.989 5 E CA 1.228 57.638 56.400 0.018 0.000 0.824 5 E CB -0.113 29.599 29.700 0.019 0.000 0.756 5 E HN 0.495 nan 8.360 nan 0.000 0.477 6 V N 1.085 121.018 119.914 0.031 0.000 2.358 6 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 6 V C 2.341 178.444 176.094 0.016 0.000 1.047 6 V CA 1.221 63.541 62.300 0.034 0.000 1.035 6 V CB -0.411 31.450 31.823 0.064 0.000 0.658 6 V HN 0.317 nan 8.190 nan 0.000 0.452 7 L N -0.464 120.769 121.223 0.016 0.000 2.131 7 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 7 L C 2.342 179.208 176.870 -0.006 0.000 1.092 7 L CA 1.839 56.680 54.840 0.002 0.000 0.759 7 L CB -0.702 41.360 42.059 0.005 0.000 0.903 7 L HN 0.369 nan 8.230 nan 0.000 0.435 8 C N -0.943 118.356 119.300 -0.002 0.000 2.473 8 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 8 C C 2.594 177.578 174.990 -0.009 0.000 1.250 8 C CA 0.311 59.325 59.018 -0.006 0.000 1.713 8 C CB -0.777 26.962 27.740 -0.002 0.000 2.066 8 C HN 0.501 nan 8.230 nan 0.000 0.474 9 E N 0.705 120.901 120.200 -0.006 0.000 2.233 9 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 9 E C 2.147 178.737 176.600 -0.017 0.000 1.004 9 E CA 1.068 57.462 56.400 -0.009 0.000 0.819 9 E CB -0.338 29.359 29.700 -0.005 0.000 0.738 9 E HN 0.524 nan 8.360 nan 0.000 0.478 10 V N 1.044 120.946 119.914 -0.020 0.000 2.283 10 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 10 V C 2.452 178.529 176.094 -0.028 0.000 1.039 10 V CA 1.736 64.019 62.300 -0.027 0.000 1.016 10 V CB -0.900 30.904 31.823 -0.032 0.000 0.650 10 V HN 0.262 nan 8.190 nan 0.000 0.449 11 A N 0.190 122.994 122.820 -0.027 0.000 1.873 11 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 11 A C 2.403 179.970 177.584 -0.028 0.000 1.193 11 A CA 2.285 54.303 52.037 -0.031 0.000 0.629 11 A CB -0.745 18.237 19.000 -0.030 0.000 0.826 11 A HN 0.449 nan 8.150 nan 0.000 0.447 12 R N -0.123 120.364 120.500 -0.022 0.000 2.211 12 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 12 R C 1.137 177.425 176.300 -0.020 0.000 1.144 12 R CA 1.819 57.907 56.100 -0.019 0.000 0.992 12 R CB -0.129 30.162 30.300 -0.014 0.000 0.869 12 R HN 0.550 nan 8.270 nan 0.000 0.462 13 K N -0.279 120.108 120.400 -0.022 0.000 2.355 13 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 13 K C -0.078 176.507 176.600 -0.025 0.000 1.039 13 K CA -0.371 55.903 56.287 -0.022 0.000 1.075 13 K CB 0.416 32.903 32.500 -0.021 0.000 0.870 13 K HN -0.003 nan 8.250 nan 0.000 0.540 14 L N 2.165 123.370 121.223 -0.029 0.000 2.455 14 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 14 L C 0.736 177.586 176.870 -0.034 0.000 1.174 14 L CA 0.421 55.240 54.840 -0.034 0.000 0.869 14 L CB 0.430 42.465 42.059 -0.040 0.000 1.130 14 L HN 0.134 nan 8.230 nan 0.000 0.474 15 G N 3.018 111.798 108.800 -0.033 0.000 2.699 15 G HA2 0.169 4.129 3.960 -0.000 0.000 0.246 15 G HA3 0.169 4.129 3.960 -0.000 0.000 0.246 15 G C 0.754 175.633 174.900 -0.035 0.000 1.219 15 G CA 0.188 45.270 45.100 -0.031 0.000 0.866 15 G HN 0.747 nan 8.290 nan 0.000 0.572 16 T N 0.007 114.543 114.554 -0.030 0.000 2.614 16 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 16 T C 1.998 176.675 174.700 -0.039 0.000 1.055 16 T CA 1.789 63.870 62.100 -0.032 0.000 1.162 16 T CB -0.300 68.555 68.868 -0.020 0.000 0.863 16 T HN 0.482 nan 8.240 nan 0.000 0.414 17 D N 0.867 121.249 120.400 -0.029 0.000 2.218 17 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 17 D C 1.982 178.256 176.300 -0.043 0.000 0.976 17 D CA 0.638 54.621 54.000 -0.028 0.000 0.853 17 D CB -0.351 40.442 40.800 -0.012 0.000 0.939 17 D HN 0.353 nan 8.370 nan 0.000 0.481 18 D N 0.307 120.681 120.400 -0.044 0.000 2.123 18 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 18 D C 2.105 178.363 176.300 -0.069 0.000 0.992 18 D CA 0.661 54.632 54.000 -0.049 0.000 0.833 18 D CB -0.106 40.668 40.800 -0.044 0.000 0.954 18 D HN 0.308 nan 8.370 nan 0.000 0.455 19 R N 0.778 121.229 120.500 -0.082 0.000 2.117 19 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 19 R C 2.534 178.728 176.300 -0.177 0.000 1.143 19 R CA 1.854 57.885 56.100 -0.115 0.000 0.968 19 R CB -0.635 29.596 30.300 -0.115 0.000 0.863 19 R HN 0.340 nan 8.270 nan 0.000 0.444 20 E N 0.979 121.064 120.200 -0.192 0.000 2.072 20 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 20 E C 2.175 178.681 176.600 -0.157 0.000 0.982 20 E CA 1.398 57.614 56.400 -0.307 0.000 0.803 20 E CB -0.737 28.828 29.700 -0.225 0.000 0.755 20 E HN 0.183 nan 8.360 nan 0.000 0.453 21 V N 0.892 120.772 119.914 -0.057 0.000 2.255 21 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 21 V C 2.613 178.731 176.094 0.040 0.000 1.051 21 V CA 1.828 64.145 62.300 0.029 0.000 1.018 21 V CB -0.611 31.210 31.823 -0.003 0.000 0.641 21 V HN 0.476 nan 8.190 nan 0.000 0.445 22 V N -0.124 119.769 119.914 -0.036 0.000 2.214 22 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 22 V C 2.375 178.441 176.094 -0.047 0.000 1.047 22 V CA 2.430 64.700 62.300 -0.050 0.000 0.998 22 V CB -0.650 31.139 31.823 -0.057 0.000 0.633 22 V HN 0.441 nan 8.190 nan 0.000 0.446 23 L N -0.845 120.322 121.223 -0.094 0.000 2.137 23 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 23 L C 2.366 179.228 176.870 -0.014 0.000 1.085 23 L CA 2.014 56.784 54.840 -0.116 0.000 0.760 23 L CB -0.676 41.221 42.059 -0.271 0.000 0.893 23 L HN 0.475 nan 8.230 nan 0.000 0.434 24 F N 0.481 120.378 119.950 -0.088 0.000 2.146 24 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 24 F C 2.091 177.932 175.800 0.068 0.000 1.096 24 F CA 1.386 59.465 58.000 0.133 0.000 1.275 24 F CB -0.265 38.842 39.000 0.178 0.000 1.008 24 F HN -0.134 nan 8.300 nan 0.000 0.480 25 L N 0.050 121.118 121.223 -0.258 0.000 2.141 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 25 L C 2.027 178.835 176.870 -0.104 0.000 1.094 25 L CA 0.946 55.525 54.840 -0.434 0.000 0.763 25 L CB -0.548 41.177 42.059 -0.556 0.000 0.908 25 L HN 0.210 nan 8.230 nan 0.000 0.437 26 L N -0.894 120.312 121.223 -0.028 0.000 2.592 26 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 26 L C 0.136 177.017 176.870 0.018 0.000 1.127 26 L CA 0.065 54.934 54.840 0.049 0.000 0.884 26 L CB -0.514 41.567 42.059 0.037 0.000 1.065 26 L HN 0.375 nan 8.230 nan 0.000 0.457 27 N N -0.670 118.017 118.700 -0.021 0.000 2.758 27 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 27 N C -0.066 175.478 175.510 0.056 0.000 1.076 27 N CA 0.171 53.233 53.050 0.020 0.000 0.696 27 N CB -1.037 37.465 38.487 0.025 0.000 0.979 27 N HN 0.115 nan 8.380 nan 0.000 0.550 28 V N -0.263 119.683 119.914 0.053 0.000 3.070 28 V HA 0.162 4.282 4.120 -0.000 0.000 0.355 28 V C 0.311 176.414 176.094 0.014 0.000 1.400 28 V CA -0.575 61.746 62.300 0.035 0.000 1.170 28 V CB -0.248 31.576 31.823 0.002 0.000 1.169 28 V HN 0.367 nan 8.190 nan 0.000 0.554 29 F N 2.204 122.083 119.950 -0.119 0.000 2.613 29 F HA 0.087 4.614 4.527 0.000 0.000 0.373 29 F C 0.170 175.740 175.800 -0.382 0.000 1.085 29 F CA 1.203 59.048 58.000 -0.260 0.000 1.309 29 F CB 0.303 39.065 39.000 -0.397 0.000 0.986 29 F HN 0.114 nan 8.300 nan 0.000 0.592 30 I N 6.629 126.796 120.570 -0.671 0.000 2.637 30 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 30 I C -2.534 173.281 176.117 -0.503 0.000 1.222 30 I CA -1.909 59.170 61.300 -0.368 0.000 1.067 30 I CB 1.914 39.769 38.000 -0.241 0.000 1.279 30 I HN 0.352 nan 8.210 nan 0.000 0.441 31 P HA 0.035 nan 4.420 nan 0.000 0.262 31 P C -0.746 176.465 177.300 -0.147 0.000 1.182 31 P CA 0.079 63.025 63.100 -0.256 0.000 0.761 31 P CB 0.259 31.732 31.700 -0.379 0.000 0.795 32 Q N 0.969 120.701 119.800 -0.112 0.000 2.398 32 Q HA -0.202 4.138 4.340 -0.000 0.000 0.367 32 Q C -1.746 174.211 176.000 -0.072 0.000 1.337 32 Q CA 0.482 56.251 55.803 -0.057 0.000 1.130 32 Q CB -1.965 26.789 28.738 0.027 0.000 1.320 32 Q HN 0.474 nan 8.270 nan 0.000 0.352 33 P HA 0.075 nan 4.420 nan 0.000 0.272 33 P C -0.162 177.097 177.300 -0.068 0.000 1.254 33 P CA -0.108 62.930 63.100 -0.104 0.000 0.795 33 P CB 0.813 32.422 31.700 -0.152 0.000 1.022 34 T N -2.717 111.805 114.554 -0.052 0.000 2.942 34 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 34 T C 1.437 176.115 174.700 -0.038 0.000 1.044 34 T CA -0.982 61.096 62.100 -0.036 0.000 1.023 34 T CB 0.941 69.796 68.868 -0.022 0.000 1.123 34 T HN 0.213 nan 8.240 nan 0.000 0.512 35 L N 0.962 122.167 121.223 -0.031 0.000 1.976 35 L HA -0.239 4.101 4.340 -0.000 0.000 0.223 35 L C 3.096 179.950 176.870 -0.027 0.000 1.081 35 L CA 2.368 57.191 54.840 -0.029 0.000 0.784 35 L CB -1.010 41.037 42.059 -0.021 0.000 0.896 35 L HN 1.018 nan 8.230 nan 0.000 0.438 36 A N -0.932 121.876 122.820 -0.021 0.000 1.927 36 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 36 A C 2.070 179.641 177.584 -0.022 0.000 1.185 36 A CA 2.227 54.254 52.037 -0.017 0.000 0.639 36 A CB -0.628 18.365 19.000 -0.012 0.000 0.820 36 A HN 0.632 nan 8.150 nan 0.000 0.451 37 Q N -1.388 118.395 119.800 -0.028 0.000 2.046 37 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 37 Q C 2.158 178.131 176.000 -0.046 0.000 0.975 37 Q CA 1.352 57.134 55.803 -0.035 0.000 0.836 37 Q CB -0.337 28.375 28.738 -0.042 0.000 0.896 37 Q HN 0.597 nan 8.270 nan 0.000 0.428 38 L N 1.406 122.597 121.223 -0.055 0.000 1.961 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 38 L C 2.224 179.067 176.870 -0.045 0.000 1.072 38 L CA 1.726 56.529 54.840 -0.063 0.000 0.749 38 L CB -0.762 41.257 42.059 -0.066 0.000 0.889 38 L HN 0.369 nan 8.230 nan 0.000 0.432 39 I N -1.593 118.957 120.570 -0.034 0.000 2.264 39 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 39 I C 2.284 178.389 176.117 -0.020 0.000 1.111 39 I CA 1.791 63.076 61.300 -0.025 0.000 1.382 39 I CB -1.640 36.349 38.000 -0.018 0.000 1.060 39 I HN 0.196 nan 8.210 nan 0.000 0.418 40 G N 0.539 109.326 108.800 -0.021 0.000 2.446 40 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 40 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 40 G C 1.771 176.661 174.900 -0.016 0.000 1.168 40 G CA 1.115 46.205 45.100 -0.016 0.000 0.771 40 G HN 0.671 nan 8.290 nan 0.000 0.551 41 A N 0.476 123.281 122.820 -0.025 0.000 1.877 41 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 41 A C 2.471 180.043 177.584 -0.020 0.000 1.186 41 A CA 1.354 53.376 52.037 -0.025 0.000 0.620 41 A CB -0.440 18.534 19.000 -0.043 0.000 0.822 41 A HN 0.357 nan 8.150 nan 0.000 0.443 42 L N -1.111 120.098 121.223 -0.023 0.000 1.955 42 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 42 L C 2.824 179.688 176.870 -0.010 0.000 1.072 42 L CA 1.751 56.581 54.840 -0.018 0.000 0.755 42 L CB -0.603 41.444 42.059 -0.020 0.000 0.888 42 L HN 0.412 nan 8.230 nan 0.000 0.432 43 R N 0.498 120.993 120.500 -0.008 0.000 2.140 43 R HA -0.275 4.065 4.340 -0.000 0.000 0.250 43 R C 2.078 178.378 176.300 -0.001 0.000 1.150 43 R CA 2.093 58.191 56.100 -0.003 0.000 0.966 43 R CB -0.437 29.861 30.300 -0.003 0.000 0.869 43 R HN 0.446 nan 8.270 nan 0.000 0.445 44 A N 0.748 123.567 122.820 -0.002 0.000 1.898 44 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 44 A C 2.379 179.963 177.584 0.001 0.000 1.181 44 A CA 0.958 52.995 52.037 0.000 0.000 0.620 44 A CB -0.451 18.549 19.000 0.000 0.000 0.819 44 A HN 0.361 nan 8.150 nan 0.000 0.442 45 L N -0.974 120.248 121.223 -0.001 0.000 2.275 45 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 45 L C 3.100 179.970 176.870 -0.000 0.000 1.119 45 L CA 1.364 56.204 54.840 -0.000 0.000 0.790 45 L CB -0.404 41.654 42.059 -0.003 0.000 0.919 45 L HN 0.592 nan 8.230 nan 0.000 0.443 46 K N 0.014 120.415 120.400 0.002 0.000 2.029 46 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 46 K C 1.756 178.360 176.600 0.007 0.000 1.042 46 K CA 1.002 57.292 56.287 0.006 0.000 0.949 46 K CB -0.747 31.759 32.500 0.010 0.000 0.740 46 K HN 0.338 nan 8.250 nan 0.000 0.442 47 E N 0.362 120.565 120.200 0.006 0.000 2.219 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 47 E C 1.914 178.517 176.600 0.006 0.000 0.998 47 E CA 1.473 57.877 56.400 0.006 0.000 0.818 47 E CB 0.027 29.730 29.700 0.005 0.000 0.741 47 E HN 0.714 nan 8.360 nan 0.000 0.477 48 E N -0.993 119.211 120.200 0.005 0.000 2.250 48 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 48 E C 1.178 177.781 176.600 0.005 0.000 0.986 48 E CA 0.455 56.858 56.400 0.005 0.000 0.849 48 E CB 0.460 30.164 29.700 0.006 0.000 0.797 48 E HN 0.354 nan 8.360 nan 0.000 0.482 49 G N 1.089 109.891 108.800 0.004 0.000 2.159 49 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.227 49 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.227 49 G C 0.841 175.739 174.900 -0.003 0.000 0.986 49 G CA 0.261 45.363 45.100 0.003 0.000 0.651 49 G HN 0.159 nan 8.290 nan 0.000 0.523 50 R N -1.051 119.445 120.500 -0.006 0.000 2.246 50 R HA 0.272 4.612 4.340 -0.000 0.000 0.199 50 R C 0.771 177.051 176.300 -0.033 0.000 0.984 50 R CA 0.387 56.479 56.100 -0.014 0.000 1.015 50 R CB 0.240 30.538 30.300 -0.004 0.000 0.930 50 R HN 0.356 nan 8.270 nan 0.000 0.475 51 L N 2.384 123.592 121.223 -0.025 0.000 2.314 51 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 51 L C -0.375 176.476 176.870 -0.032 0.000 1.068 51 L CA -0.109 54.710 54.840 -0.036 0.000 0.894 51 L CB 0.916 42.965 42.059 -0.017 0.000 1.275 51 L HN 0.007 nan 8.230 nan 0.000 0.432 52 T N -0.018 114.494 114.554 -0.070 0.000 2.907 52 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 52 T C 1.084 175.790 174.700 0.010 0.000 1.004 52 T CA -0.512 61.575 62.100 -0.022 0.000 1.063 52 T CB 0.796 69.633 68.868 -0.052 0.000 0.992 52 T HN 0.423 nan 8.240 nan 0.000 0.483 53 F N 3.251 123.168 119.950 -0.055 0.000 2.085 53 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 53 F C -0.571 175.207 175.800 -0.036 0.000 1.096 53 F CA 1.843 59.826 58.000 -0.029 0.000 1.227 53 F CB -0.884 38.112 39.000 -0.006 0.000 0.983 53 F HN 0.489 nan 8.300 nan 0.000 0.482 54 P HA -0.139 nan 4.420 nan 0.000 0.226 54 P C 1.759 178.966 177.300 -0.155 0.000 1.153 54 P CA 1.107 64.279 63.100 0.121 0.000 0.777 54 P CB -0.125 31.703 31.700 0.213 0.000 0.794 55 L N -0.140 120.872 121.223 -0.351 0.000 2.084 55 L HA 0.040 4.380 4.340 -0.000 0.000 0.202 55 L C 2.326 179.103 176.870 -0.155 0.000 1.074 55 L CA 1.276 55.817 54.840 -0.499 0.000 0.757 55 L CB -1.688 40.052 42.059 -0.532 0.000 0.918 55 L HN -0.186 nan 8.230 nan 0.000 0.444 56 L N 0.253 121.392 121.223 -0.140 0.000 2.187 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 56 L C 2.363 179.173 176.870 -0.101 0.000 1.100 56 L CA 1.985 56.767 54.840 -0.096 0.000 0.765 56 L CB -1.111 40.858 42.059 -0.149 0.000 0.904 56 L HN 0.318 nan 8.230 nan 0.000 0.437 57 A N -0.470 122.243 122.820 -0.179 0.000 1.841 57 A HA -0.258 4.062 4.320 -0.000 0.000 0.214 57 A C 2.345 179.985 177.584 0.094 0.000 1.195 57 A CA 1.685 53.647 52.037 -0.125 0.000 0.611 57 A CB -0.773 18.128 19.000 -0.164 0.000 0.835 57 A HN 0.616 nan 8.150 nan 0.000 0.443 58 E N -0.652 119.653 120.200 0.175 0.000 2.072 58 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 58 E C 2.047 178.932 176.600 0.476 0.000 0.985 58 E CA 1.242 57.856 56.400 0.357 0.000 0.801 58 E CB -0.435 29.505 29.700 0.399 0.000 0.750 58 E HN 0.587 nan 8.360 nan 0.000 0.452 59 C N 0.392 119.976 119.300 0.473 0.000 2.376 59 C HA -0.188 4.272 4.460 -0.000 0.000 0.275 59 C C 2.476 177.545 174.990 0.131 0.000 1.200 59 C CA 1.143 60.366 59.018 0.342 0.000 1.756 59 C CB -1.127 26.786 27.740 0.288 0.000 2.050 59 C HN 0.555 nan 8.230 nan 0.000 0.460 60 L N -0.287 121.007 121.223 0.118 0.000 2.291 60 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 60 L C 2.051 178.994 176.870 0.122 0.000 1.120 60 L CA 1.500 56.383 54.840 0.072 0.000 0.799 60 L CB -1.133 40.947 42.059 0.035 0.000 0.925 60 L HN 0.504 nan 8.230 nan 0.000 0.446 61 F N -0.143 119.838 119.950 0.053 0.000 2.163 61 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 61 F C 2.461 178.295 175.800 0.057 0.000 1.094 61 F CA 1.160 59.198 58.000 0.063 0.000 1.290 61 F CB -0.065 38.994 39.000 0.099 0.000 1.017 61 F HN -0.070 nan 8.300 nan 0.000 0.483 62 R N 0.623 121.216 120.500 0.154 0.000 2.092 62 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 62 R C 2.311 178.561 176.300 -0.084 0.000 1.119 62 R CA 1.097 57.205 56.100 0.013 0.000 0.970 62 R CB -1.509 28.816 30.300 0.041 0.000 0.864 62 R HN 0.380 nan 8.270 nan 0.000 0.440 63 A N 0.076 122.857 122.820 -0.064 0.000 2.125 63 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 63 A C 1.634 179.166 177.584 -0.086 0.000 1.156 63 A CA 1.609 53.606 52.037 -0.066 0.000 0.671 63 A CB -0.344 18.628 19.000 -0.047 0.000 0.794 63 A HN 0.482 nan 8.150 nan 0.000 0.459 64 G N -1.744 106.971 108.800 -0.141 0.000 2.194 64 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 64 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 64 G C 0.505 175.340 174.900 -0.109 0.000 0.987 64 G CA 0.174 45.179 45.100 -0.159 0.000 0.635 64 G HN 0.403 nan 8.290 nan 0.000 0.520 65 R N 0.687 121.146 120.500 -0.068 0.000 4.779 65 R HA 0.331 4.671 4.340 -0.000 0.000 0.217 65 R C 1.711 178.007 176.300 -0.007 0.000 1.934 65 R CA -0.240 55.838 56.100 -0.035 0.000 1.623 65 R CB -0.470 29.814 30.300 -0.026 0.000 1.364 65 R HN 0.469 nan 8.270 nan 0.000 0.799 66 R N 1.146 121.639 120.500 -0.012 0.000 2.226 66 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 66 R C 1.399 177.729 176.300 0.050 0.000 1.161 66 R CA 1.991 58.125 56.100 0.057 0.000 0.997 66 R CB 0.057 30.383 30.300 0.043 0.000 0.870 66 R HN 0.505 nan 8.270 nan 0.000 0.465 67 D N -0.107 120.303 120.400 0.016 0.000 2.234 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 67 D C 1.707 178.005 176.300 -0.004 0.000 0.962 67 D CA 0.821 54.826 54.000 0.009 0.000 0.855 67 D CB -0.140 40.659 40.800 -0.002 0.000 0.951 67 D HN 0.301 nan 8.370 nan 0.000 0.500 68 L N -0.241 120.977 121.223 -0.008 0.000 2.179 68 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 68 L C 2.571 179.420 176.870 -0.034 0.000 1.096 68 L CA 0.166 54.990 54.840 -0.027 0.000 0.779 68 L CB -0.323 41.719 42.059 -0.027 0.000 0.922 68 L HN 0.023 nan 8.230 nan 0.000 0.443 69 L N 0.620 121.845 121.223 0.002 0.000 1.994 69 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 69 L C 2.817 179.692 176.870 0.009 0.000 1.071 69 L CA 1.843 56.693 54.840 0.016 0.000 0.745 69 L CB -0.522 41.599 42.059 0.103 0.000 0.892 69 L HN 0.158 nan 8.230 nan 0.000 0.431 70 R N -1.056 119.459 120.500 0.025 0.000 2.073 70 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 70 R C 1.442 177.712 176.300 -0.049 0.000 1.120 70 R CA 1.777 57.890 56.100 0.021 0.000 0.967 70 R CB -0.222 30.105 30.300 0.046 0.000 0.862 70 R HN 0.384 nan 8.270 nan 0.000 0.436 71 D N -0.314 120.039 120.400 -0.079 0.000 2.346 71 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 71 D C 1.274 177.410 176.300 -0.273 0.000 1.001 71 D CA 0.479 54.398 54.000 -0.135 0.000 0.871 71 D CB 0.487 41.248 40.800 -0.065 0.000 0.943 71 D HN 0.199 nan 8.370 nan 0.000 0.518 72 L N -0.469 120.612 121.223 -0.237 0.000 2.577 72 L HA 0.220 4.560 4.340 -0.000 0.000 0.225 72 L C 1.865 178.600 176.870 -0.226 0.000 1.053 72 L CA 0.581 55.285 54.840 -0.227 0.000 0.866 72 L CB 0.257 42.254 42.059 -0.103 0.000 1.132 72 L HN -0.080 nan 8.230 nan 0.000 0.486 73 L N -1.785 119.346 121.223 -0.153 0.000 2.590 73 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 73 L C 0.084 177.092 176.870 0.231 0.000 1.099 73 L CA -0.045 54.823 54.840 0.047 0.000 0.872 73 L CB -0.011 41.974 42.059 -0.123 0.000 1.088 73 L HN 0.307 nan 8.230 nan 0.000 0.479 74 H N -0.062 119.078 119.070 0.117 0.000 2.931 74 H HA -0.064 4.492 4.556 -0.000 0.000 0.290 74 H C -0.319 175.062 175.328 0.089 0.000 1.264 74 H CA 0.417 56.520 56.048 0.093 0.000 1.140 74 H CB -1.853 27.960 29.762 0.084 0.000 1.343 74 H HN 0.241 nan 8.280 nan 0.000 0.403 75 L N 0.651 121.973 121.223 0.165 0.000 2.362 75 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 75 L C 0.541 177.482 176.870 0.119 0.000 1.002 75 L CA -0.787 54.135 54.840 0.136 0.000 0.818 75 L CB 2.121 44.281 42.059 0.169 0.000 1.298 75 L HN -0.003 nan 8.230 nan 0.000 0.420 76 D N 3.944 124.410 120.400 0.111 0.000 2.336 76 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 76 D C -1.368 175.062 176.300 0.216 0.000 1.213 76 D CA -1.641 52.446 54.000 0.145 0.000 0.870 76 D CB 1.308 42.186 40.800 0.131 0.000 1.076 76 D HN 0.195 nan 8.370 nan 0.000 0.483 77 P HA -0.279 nan 4.420 nan 0.000 0.216 77 P C 1.462 178.902 177.300 0.235 0.000 1.150 77 P CA 1.454 64.710 63.100 0.259 0.000 0.843 77 P CB 0.141 32.017 31.700 0.292 0.000 0.787 78 R N -0.269 120.353 120.500 0.203 0.000 2.091 78 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 78 R C 2.201 178.592 176.300 0.152 0.000 1.136 78 R CA 1.871 58.072 56.100 0.168 0.000 0.959 78 R CB -2.325 28.061 30.300 0.142 0.000 0.856 78 R HN 0.249 nan 8.270 nan 0.000 0.437 79 F N 0.693 120.668 119.950 0.041 0.000 2.031 79 F HA -0.097 4.430 4.527 0.000 0.000 0.295 79 F C 2.120 177.919 175.800 -0.001 0.000 1.133 79 F CA 1.809 59.822 58.000 0.021 0.000 1.188 79 F CB -0.618 38.391 39.000 0.015 0.000 0.974 79 F HN 0.154 nan 8.300 nan 0.000 0.473 80 L N 1.131 122.399 121.223 0.076 0.000 2.089 80 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 80 L C 2.347 179.003 176.870 -0.357 0.000 1.079 80 L CA 2.229 56.994 54.840 -0.125 0.000 0.758 80 L CB -1.138 40.856 42.059 -0.109 0.000 0.891 80 L HN 0.464 nan 8.230 nan 0.000 0.433 81 E N -0.739 119.261 120.200 -0.333 0.000 2.038 81 E HA -0.320 4.030 4.350 -0.000 0.000 0.195 81 E C 2.357 178.857 176.600 -0.166 0.000 1.000 81 E CA 1.971 58.215 56.400 -0.259 0.000 0.803 81 E CB -0.043 29.713 29.700 0.092 0.000 0.750 81 E HN 0.537 nan 8.360 nan 0.000 0.448 82 R N 0.295 120.704 120.500 -0.151 0.000 2.096 82 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 82 R C 1.985 178.167 176.300 -0.196 0.000 1.127 82 R CA 2.190 58.198 56.100 -0.153 0.000 0.968 82 R CB -1.774 28.429 30.300 -0.162 0.000 0.861 82 R HN 0.480 nan 8.270 nan 0.000 0.440 83 H N 0.582 119.414 119.070 -0.397 0.000 2.270 83 H HA 0.089 4.645 4.556 0.000 0.000 0.299 83 H C 2.049 177.249 175.328 -0.213 0.000 1.077 83 H CA 2.007 57.848 56.048 -0.346 0.000 1.294 83 H CB -0.246 29.278 29.762 -0.396 0.000 1.371 83 H HN 0.324 nan 8.280 nan 0.000 0.491 84 L N -0.076 120.972 121.223 -0.291 0.000 2.127 84 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 84 L C 2.220 178.967 176.870 -0.205 0.000 1.089 84 L CA 0.946 55.620 54.840 -0.277 0.000 0.757 84 L CB -0.528 41.400 42.059 -0.219 0.000 0.899 84 L HN 0.400 nan 8.230 nan 0.000 0.434 85 A N -0.368 122.356 122.820 -0.161 0.000 2.268 85 A HA 0.297 4.617 4.320 -0.000 0.000 0.221 85 A C 1.464 178.974 177.584 -0.123 0.000 1.287 85 A CA 0.863 52.839 52.037 -0.101 0.000 0.902 85 A CB -0.725 18.239 19.000 -0.060 0.000 0.877 85 A HN 0.435 nan 8.150 nan 0.000 0.487 86 G N -2.191 106.494 108.800 -0.191 0.000 4.162 86 G HA2 0.359 4.319 3.960 -0.000 0.000 0.252 86 G HA3 0.359 4.319 3.960 -0.000 0.000 0.252 86 G C 0.278 175.049 174.900 -0.215 0.000 1.064 86 G CA 0.677 45.672 45.100 -0.175 0.000 0.850 86 G HN 0.325 nan 8.290 nan 0.000 0.454 87 T N -0.240 114.155 114.554 -0.266 0.000 2.678 87 T HA 0.409 4.759 4.350 -0.000 0.000 0.260 87 T C 1.117 175.691 174.700 -0.210 0.000 0.932 87 T CA -0.585 61.353 62.100 -0.270 0.000 1.043 87 T CB 1.268 69.899 68.868 -0.395 0.000 1.413 87 T HN -0.182 nan 8.240 nan 0.000 0.568 88 M N 0.775 120.228 119.600 -0.244 0.000 2.492 88 M HA 0.244 4.724 4.480 -0.000 0.000 0.255 88 M C 0.595 176.768 176.300 -0.212 0.000 1.139 88 M CA 0.510 55.686 55.300 -0.207 0.000 1.096 88 M CB -0.347 32.126 32.600 -0.212 0.000 1.360 88 M HN 0.838 nan 8.290 nan 0.000 0.480 89 S N -0.165 115.362 115.700 -0.287 0.000 3.030 89 S HA -0.193 4.277 4.470 -0.000 0.000 0.855 89 S C 0.169 174.578 174.600 -0.319 0.000 0.973 89 S CA -0.068 58.013 58.200 -0.199 0.000 1.342 89 S CB -1.017 62.183 63.200 0.000 0.000 0.961 89 S HN 0.465 nan 8.310 nan 0.000 0.275 90 Y N 3.941 124.001 120.300 -0.400 0.000 2.639 90 Y HA 0.232 4.782 4.550 0.000 0.000 0.297 90 Y C 0.973 176.526 175.900 -0.579 0.000 1.151 90 Y CA 0.698 58.477 58.100 -0.535 0.000 1.335 90 Y CB 0.037 38.078 38.460 -0.698 0.000 0.994 90 Y HN 0.541 nan 8.280 nan 0.000 0.548 91 F N -0.526 119.504 119.950 0.133 0.000 2.443 91 F HA 0.354 4.881 4.527 -0.000 0.000 0.335 91 F C 0.684 176.527 175.800 0.072 0.000 1.104 91 F CA -1.603 56.450 58.000 0.087 0.000 1.013 91 F CB 0.953 40.003 39.000 0.084 0.000 1.136 91 F HN -0.299 nan 8.300 nan 0.000 0.470 92 S N 2.614 118.469 115.700 0.259 0.000 2.579 92 S HA 0.146 4.616 4.470 -0.000 0.000 0.275 92 S C -1.624 173.106 174.600 0.216 0.000 1.345 92 S CA -1.045 57.275 58.200 0.201 0.000 1.031 92 S CB 0.901 64.230 63.200 0.216 0.000 0.892 92 S HN 0.544 nan 8.310 nan 0.000 0.529 93 P HA -0.121 nan 4.420 nan 0.000 0.228 93 P C 0.959 178.384 177.300 0.209 0.000 1.151 93 P CA 0.881 64.077 63.100 0.159 0.000 0.770 93 P CB -0.125 31.645 31.700 0.117 0.000 0.786 94 Y N 1.952 122.327 120.300 0.125 0.000 2.138 94 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 94 Y C 2.587 178.614 175.900 0.212 0.000 1.115 94 Y CA 1.535 59.724 58.100 0.148 0.000 1.105 94 Y CB -1.156 37.382 38.460 0.130 0.000 1.004 94 Y HN -0.140 nan 8.280 nan 0.000 0.494 95 Q N 0.467 120.320 119.800 0.088 0.000 2.112 95 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 95 Q C 2.321 178.400 176.000 0.132 0.000 0.987 95 Q CA 2.268 58.114 55.803 0.071 0.000 0.858 95 Q CB -0.458 28.305 28.738 0.042 0.000 0.905 95 Q HN 0.532 nan 8.270 nan 0.000 0.420 96 L N 0.209 121.514 121.223 0.136 0.000 2.191 96 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 96 L C 2.260 179.205 176.870 0.125 0.000 1.103 96 L CA 1.102 56.021 54.840 0.131 0.000 0.769 96 L CB -0.585 41.557 42.059 0.138 0.000 0.908 96 L HN 0.310 nan 8.230 nan 0.000 0.438 97 T N -0.707 113.908 114.554 0.101 0.000 2.809 97 T HA -0.093 4.257 4.350 -0.000 0.000 0.260 97 T C 2.065 176.851 174.700 0.142 0.000 1.039 97 T CA 0.948 63.125 62.100 0.128 0.000 1.141 97 T CB -0.107 68.832 68.868 0.117 0.000 0.869 97 T HN 0.024 nan 8.240 nan 0.000 0.437 98 V N 2.216 122.140 119.914 0.017 0.000 2.252 98 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 98 V C 3.146 179.296 176.094 0.093 0.000 1.056 98 V CA 2.310 64.612 62.300 0.002 0.000 1.022 98 V CB -1.432 30.223 31.823 -0.280 0.000 0.641 98 V HN 0.593 nan 8.190 nan 0.000 0.445 99 L N -0.432 120.846 121.223 0.091 0.000 2.191 99 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 99 L C 2.499 179.438 176.870 0.115 0.000 1.103 99 L CA 3.029 57.925 54.840 0.094 0.000 0.769 99 L CB -1.896 40.234 42.059 0.118 0.000 0.908 99 L HN 0.683 nan 8.230 nan 0.000 0.438 100 H N -0.763 118.336 119.070 0.049 0.000 2.299 100 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 100 H C 2.067 177.404 175.328 0.015 0.000 1.078 100 H CA 2.228 58.293 56.048 0.028 0.000 1.323 100 H CB -0.255 29.525 29.762 0.031 0.000 1.381 100 H HN 0.199 nan 8.280 nan 0.000 0.498 101 V N 0.950 120.832 119.914 -0.054 0.000 2.214 101 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 101 V C 2.332 178.292 176.094 -0.224 0.000 1.047 101 V CA 2.401 64.587 62.300 -0.190 0.000 0.998 101 V CB -0.926 30.868 31.823 -0.050 0.000 0.633 101 V HN 0.627 nan 8.190 nan 0.000 0.446 102 D N 0.356 120.781 120.400 0.042 0.000 2.218 102 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 102 D C 1.967 178.247 176.300 -0.034 0.000 1.007 102 D CA 2.003 56.090 54.000 0.146 0.000 0.879 102 D CB -0.501 40.472 40.800 0.289 0.000 0.918 102 D HN 0.437 nan 8.370 nan 0.000 0.449 103 G N -0.885 107.868 108.800 -0.078 0.000 2.430 103 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 103 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 103 G C 1.560 176.367 174.900 -0.156 0.000 1.146 103 G CA 0.259 45.300 45.100 -0.099 0.000 0.793 103 G HN 0.172 nan 8.290 nan 0.000 0.537 104 E N 0.086 120.134 120.200 -0.253 0.000 2.299 104 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 104 E C 1.089 177.563 176.600 -0.210 0.000 0.998 104 E CA -0.198 56.052 56.400 -0.250 0.000 0.851 104 E CB -0.015 29.470 29.700 -0.359 0.000 0.795 104 E HN 0.340 nan 8.360 nan 0.000 0.492 105 L N 1.905 122.983 121.223 -0.241 0.000 2.499 105 L HA -0.001 4.339 4.340 -0.000 0.000 0.273 105 L C 0.872 177.649 176.870 -0.155 0.000 1.195 105 L CA -0.388 54.311 54.840 -0.236 0.000 0.882 105 L CB 0.072 41.938 42.059 -0.322 0.000 1.133 105 L HN 0.137 nan 8.230 nan 0.000 0.483 106 C N 0.984 120.205 119.300 -0.132 0.000 2.354 106 C HA 0.718 5.178 4.460 -0.000 0.000 0.381 106 C C 1.776 176.717 174.990 -0.083 0.000 1.240 106 C CA -0.334 58.627 59.018 -0.094 0.000 2.089 106 C CB 0.831 28.522 27.740 -0.082 0.000 2.234 106 C HN 0.971 nan 8.230 nan 0.000 0.544 107 A N 0.734 123.517 122.820 -0.063 0.000 1.870 107 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 107 A C 2.424 179.974 177.584 -0.058 0.000 1.224 107 A CA 2.341 54.347 52.037 -0.051 0.000 0.650 107 A CB -1.032 17.942 19.000 -0.043 0.000 0.836 107 A HN 0.931 nan 8.150 nan 0.000 0.454 108 R N -0.574 119.887 120.500 -0.064 0.000 2.143 108 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 108 R C 1.912 178.166 176.300 -0.077 0.000 1.126 108 R CA 2.349 58.407 56.100 -0.070 0.000 0.927 108 R CB -0.902 29.355 30.300 -0.070 0.000 0.860 108 R HN 0.631 nan 8.270 nan 0.000 0.433 109 D N 0.079 120.422 120.400 -0.094 0.000 2.127 109 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 109 D C 1.928 178.157 176.300 -0.118 0.000 1.000 109 D CA 1.580 55.507 54.000 -0.122 0.000 0.839 109 D CB -0.360 40.342 40.800 -0.163 0.000 0.955 109 D HN 0.281 nan 8.370 nan 0.000 0.446 110 I N 0.339 120.846 120.570 -0.105 0.000 2.127 110 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 110 I C 2.452 178.552 176.117 -0.028 0.000 1.075 110 I CA 1.228 62.487 61.300 -0.068 0.000 1.334 110 I CB -0.283 37.695 38.000 -0.037 0.000 1.040 110 I HN -0.040 nan 8.210 nan 0.000 0.405 111 R N 0.092 120.576 120.500 -0.027 0.000 2.105 111 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 111 R C 2.551 178.859 176.300 0.014 0.000 1.135 111 R CA 1.721 57.817 56.100 -0.008 0.000 0.967 111 R CB -0.463 29.817 30.300 -0.033 0.000 0.861 111 R HN 0.290 nan 8.270 nan 0.000 0.442 112 S N 0.786 116.479 115.700 -0.012 0.000 2.371 112 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 112 S C 1.851 176.493 174.600 0.071 0.000 1.029 112 S CA 0.550 58.767 58.200 0.028 0.000 0.978 112 S CB -0.063 63.122 63.200 -0.026 0.000 0.833 112 S HN 0.313 nan 8.310 nan 0.000 0.466 113 L N 1.237 122.444 121.223 -0.027 0.000 2.017 113 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 113 L C 2.033 178.891 176.870 -0.020 0.000 1.073 113 L CA 1.650 56.433 54.840 -0.094 0.000 0.745 113 L CB -0.382 41.561 42.059 -0.194 0.000 0.894 113 L HN 0.389 nan 8.230 nan 0.000 0.432 114 I N -1.043 119.550 120.570 0.038 0.000 2.335 114 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 114 I C 2.268 178.443 176.117 0.097 0.000 1.129 114 I CA 1.270 62.612 61.300 0.070 0.000 1.402 114 I CB -0.436 37.612 38.000 0.080 0.000 1.069 114 I HN 0.295 nan 8.210 nan 0.000 0.424 115 F N 2.062 121.998 119.950 -0.023 0.000 2.059 115 F HA -0.106 4.421 4.527 -0.000 0.000 0.289 115 F C 2.488 178.281 175.800 -0.012 0.000 1.128 115 F CA 1.688 59.678 58.000 -0.017 0.000 1.181 115 F CB -0.752 38.234 39.000 -0.024 0.000 1.012 115 F HN -0.036 nan 8.300 nan 0.000 0.473 116 L N 0.542 121.761 121.223 -0.006 0.000 2.369 116 L HA -0.072 4.268 4.340 -0.000 0.000 0.220 116 L C 1.500 178.301 176.870 -0.116 0.000 1.119 116 L CA 1.729 56.510 54.840 -0.099 0.000 0.780 116 L CB -2.468 39.597 42.059 0.010 0.000 0.906 116 L HN 0.482 nan 8.230 nan 0.000 0.442 126 T N 2.267 116.790 114.554 -0.052 0.000 2.977 126 T HA 0.734 5.084 4.350 -0.000 0.000 0.345 126 T C -3.549 170.950 174.700 -0.335 0.000 1.562 126 T CA -0.543 61.489 62.100 -0.113 0.000 1.090 126 T CB 2.150 70.983 68.868 -0.058 0.000 1.383 126 T HN 0.204 nan 8.240 nan 0.000 0.484 127 P HA 0.704 nan 4.420 nan 0.000 0.339 127 P C -1.185 175.969 177.300 -0.243 0.000 1.241 127 P CA -0.142 62.590 63.100 -0.612 0.000 1.415 127 P CB 1.819 33.471 31.700 -0.079 0.000 2.468 128 Q N -2.080 117.712 119.800 -0.014 0.000 1.656 128 Q HA 0.402 4.742 4.340 -0.000 0.000 0.159 128 Q C -0.086 176.011 176.000 0.162 0.000 0.744 128 Q CA 0.841 56.701 55.803 0.096 0.000 0.767 128 Q CB -0.245 28.565 28.738 0.120 0.000 1.205 128 Q HN 0.886 nan 8.270 nan 0.000 0.368 129 T N -2.626 112.071 114.554 0.237 0.000 2.942 129 T HA 0.518 4.868 4.350 -0.000 0.000 0.327 129 T C 0.077 174.969 174.700 0.319 0.000 1.360 129 T CA 0.339 62.586 62.100 0.245 0.000 1.055 129 T CB 0.965 69.972 68.868 0.232 0.000 1.261 129 T HN 0.728 nan 8.240 nan 0.000 0.485 130 F N 3.230 123.246 119.950 0.109 0.000 2.154 130 F HA 0.067 4.594 4.527 0.000 0.000 0.301 130 F C 1.650 177.556 175.800 0.177 0.000 1.087 130 F CA 1.525 59.590 58.000 0.108 0.000 1.274 130 F CB -0.421 38.576 39.000 -0.005 0.000 1.009 130 F HN 0.612 nan 8.300 nan 0.000 0.485 131 L N -0.955 120.253 121.223 -0.024 0.000 2.291 131 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 131 L C 2.483 179.356 176.870 0.005 0.000 1.120 131 L CA 0.884 55.626 54.840 -0.165 0.000 0.799 131 L CB -0.865 41.241 42.059 0.079 0.000 0.925 131 L HN 0.208 nan 8.230 nan 0.000 0.446 132 H N -0.955 118.210 119.070 0.158 0.000 2.363 132 H HA -0.202 4.354 4.556 0.000 0.000 0.301 132 H C 1.824 177.208 175.328 0.093 0.000 1.074 132 H CA 1.489 57.655 56.048 0.197 0.000 1.354 132 H CB -0.116 29.801 29.762 0.258 0.000 1.397 132 H HN 0.389 nan 8.280 nan 0.000 0.516 133 W N 1.255 122.605 121.300 0.083 0.000 2.352 133 W HA -0.216 4.444 4.660 -0.000 0.000 0.322 133 W C 2.456 178.912 176.519 -0.105 0.000 1.208 133 W CA 2.418 59.758 57.345 -0.007 0.000 1.286 133 W CB -0.737 28.751 29.460 0.046 0.000 1.167 133 W HN -0.056 nan 8.180 nan 0.000 0.469 134 V N 0.840 120.683 119.914 -0.119 0.000 2.439 134 V HA -0.371 3.749 4.120 -0.000 0.000 0.253 134 V C 2.015 177.927 176.094 -0.303 0.000 1.074 134 V CA 2.246 64.344 62.300 -0.336 0.000 1.076 134 V CB -1.630 29.922 31.823 -0.451 0.000 0.664 134 V HN 0.420 nan 8.190 nan 0.000 0.461 135 Y N 0.369 120.369 120.300 -0.500 0.000 2.114 135 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 135 Y C 2.561 178.258 175.900 -0.337 0.000 1.143 135 Y CA 1.578 59.338 58.100 -0.567 0.000 1.135 135 Y CB -0.977 36.872 38.460 -1.018 0.000 0.980 135 Y HN 0.243 nan 8.280 nan 0.000 0.499 136 C N 0.465 119.513 119.300 -0.421 0.000 2.436 136 C HA -0.217 4.243 4.460 -0.000 0.000 0.277 136 C C 2.833 177.555 174.990 -0.447 0.000 1.241 136 C CA 1.384 60.116 59.018 -0.477 0.000 1.721 136 C CB -1.241 26.321 27.740 -0.297 0.000 2.043 136 C HN 0.593 nan 8.230 nan 0.000 0.472 137 M N 0.430 119.698 119.600 -0.554 0.000 2.255 137 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 137 M C 1.901 177.998 176.300 -0.338 0.000 1.071 137 M CA 1.607 56.586 55.300 -0.536 0.000 1.074 137 M CB -1.295 30.789 32.600 -0.860 0.000 1.384 137 M HN 0.563 nan 8.290 nan 0.000 0.415 138 E N 0.025 120.048 120.200 -0.295 0.000 2.152 138 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 138 E C 1.578 178.067 176.600 -0.185 0.000 0.983 138 E CA 0.916 57.211 56.400 -0.175 0.000 0.818 138 E CB 0.080 29.737 29.700 -0.072 0.000 0.758 138 E HN 0.557 nan 8.360 nan 0.000 0.467 139 N N -0.134 118.401 118.700 -0.274 0.000 2.250 139 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 139 N C 1.575 176.975 175.510 -0.184 0.000 1.017 139 N CA 1.003 53.910 53.050 -0.239 0.000 0.866 139 N CB -0.173 38.109 38.487 -0.341 0.000 0.985 139 N HN 0.069 nan 8.380 nan 0.000 0.429 140 L N 0.165 121.265 121.223 -0.205 0.000 2.650 140 L HA 0.180 4.520 4.340 -0.000 0.000 0.235 140 L C 0.994 177.785 176.870 -0.131 0.000 1.149 140 L CA 0.936 55.680 54.840 -0.159 0.000 0.887 140 L CB -1.578 40.376 42.059 -0.176 0.000 1.021 140 L HN 0.234 nan 8.230 nan 0.000 0.441 141 D N -2.435 117.886 120.400 -0.131 0.000 2.882 141 D HA -0.247 4.393 4.640 -0.000 0.000 0.229 141 D C 1.045 177.286 176.300 -0.098 0.000 1.167 141 D CA 1.329 55.267 54.000 -0.103 0.000 0.759 141 D CB -1.092 39.661 40.800 -0.078 0.000 1.088 141 D HN 0.706 nan 8.370 nan 0.000 0.425 142 L N -1.556 119.592 121.223 -0.126 0.000 2.168 142 L HA 0.563 4.903 4.340 -0.000 0.000 0.203 142 L C 1.753 178.567 176.870 -0.093 0.000 1.078 142 L CA 1.934 56.710 54.840 -0.107 0.000 0.780 142 L CB -0.863 41.113 42.059 -0.138 0.000 0.939 142 L HN 0.373 nan 8.230 nan 0.000 0.451 143 L N -0.987 120.160 121.223 -0.127 0.000 2.334 143 L HA 1.019 5.359 4.340 -0.000 0.000 0.273 143 L C 0.274 177.101 176.870 -0.072 0.000 1.013 143 L CA -0.260 54.541 54.840 -0.064 0.000 0.816 143 L CB 0.693 42.706 42.059 -0.076 0.000 1.278 143 L HN 1.139 nan 8.230 nan 0.000 0.431 144 G N 0.609 109.348 108.800 -0.102 0.000 2.523 144 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 144 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 144 G C -2.420 172.143 174.900 -0.561 0.000 1.450 144 G CA 0.324 45.233 45.100 -0.319 0.000 0.790 144 G HN 0.560 nan 8.290 nan 0.000 0.496 145 P HA -0.117 nan 4.420 nan 0.000 0.223 145 P C 1.841 179.016 177.300 -0.209 0.000 1.144 145 P CA 2.118 64.840 63.100 -0.630 0.000 0.783 145 P CB 0.027 31.459 31.700 -0.447 0.000 0.771 146 T N -3.926 110.526 114.554 -0.169 0.000 2.732 146 T HA -0.046 4.304 4.350 -0.000 0.000 0.261 146 T C 0.610 175.290 174.700 -0.033 0.000 1.040 146 T CA 0.963 63.017 62.100 -0.076 0.000 1.145 146 T CB -0.467 68.360 68.868 -0.068 0.000 0.866 146 T HN -0.031 nan 8.240 nan 0.000 0.427 147 D N 0.122 120.504 120.400 -0.030 0.000 2.896 147 D HA 0.421 5.061 4.640 -0.000 0.000 0.241 147 D C -0.114 176.220 176.300 0.056 0.000 1.188 147 D CA -0.712 53.299 54.000 0.018 0.000 0.879 147 D CB 2.404 43.211 40.800 0.011 0.000 1.553 147 D HN 0.160 nan 8.370 nan 0.000 0.515 148 V N 0.323 120.300 119.914 0.105 0.000 3.006 148 V HA 0.344 4.464 4.120 -0.000 0.000 0.357 148 V C 0.732 176.916 176.094 0.151 0.000 1.377 148 V CA -0.359 62.041 62.300 0.167 0.000 1.198 148 V CB 0.607 32.568 31.823 0.230 0.000 1.216 148 V HN 0.253 nan 8.190 nan 0.000 0.520 149 D N 2.511 122.977 120.400 0.109 0.000 2.144 149 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 149 D C 2.243 178.622 176.300 0.132 0.000 0.984 149 D CA 1.987 56.047 54.000 0.100 0.000 0.834 149 D CB 0.016 40.858 40.800 0.069 0.000 0.955 149 D HN 0.591 nan 8.370 nan 0.000 0.465 150 A N 0.863 123.773 122.820 0.151 0.000 1.858 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 150 A C 2.276 180.078 177.584 0.364 0.000 1.190 150 A CA 1.120 53.290 52.037 0.222 0.000 0.617 150 A CB -0.939 18.159 19.000 0.165 0.000 0.827 150 A HN 0.314 nan 8.150 nan 0.000 0.443 151 L N -1.699 119.758 121.223 0.389 0.000 2.275 151 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 151 L C 2.448 179.461 176.870 0.239 0.000 1.119 151 L CA 1.744 56.852 54.840 0.447 0.000 0.790 151 L CB -0.121 42.203 42.059 0.442 0.000 0.919 151 L HN 0.484 nan 8.230 nan 0.000 0.443 152 M N -1.109 118.602 119.600 0.186 0.000 2.319 152 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 152 M C 2.311 178.661 176.300 0.083 0.000 1.068 152 M CA 1.761 57.130 55.300 0.116 0.000 1.118 152 M CB 0.015 32.676 32.600 0.102 0.000 1.395 152 M HN 0.456 nan 8.290 nan 0.000 0.435 153 S N -0.514 115.248 115.700 0.104 0.000 2.404 153 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 153 S C 1.894 176.517 174.600 0.038 0.000 1.040 153 S CA 0.862 59.105 58.200 0.072 0.000 0.957 153 S CB -0.657 62.599 63.200 0.093 0.000 0.826 153 S HN 0.528 nan 8.310 nan 0.000 0.491 154 M N 2.286 121.915 119.600 0.048 0.000 2.143 154 M HA 0.042 4.522 4.480 -0.000 0.000 0.258 154 M C 1.647 177.859 176.300 -0.146 0.000 1.071 154 M CA 1.603 56.839 55.300 -0.107 0.000 1.088 154 M CB -1.047 31.363 32.600 -0.318 0.000 1.360 154 M HN 0.406 nan 8.290 nan 0.000 0.404 155 L N -1.213 119.953 121.223 -0.094 0.000 2.478 155 L HA -0.027 4.313 4.340 -0.000 0.000 0.223 155 L C 2.412 179.240 176.870 -0.070 0.000 1.140 155 L CA 0.467 55.243 54.840 -0.107 0.000 0.842 155 L CB -0.535 41.479 42.059 -0.076 0.000 0.953 155 L HN 0.310 nan 8.230 nan 0.000 0.452 156 R N -0.790 119.686 120.500 -0.040 0.000 2.140 156 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 156 R C 2.297 178.578 176.300 -0.031 0.000 1.059 156 R CA 0.790 56.875 56.100 -0.025 0.000 1.000 156 R CB 0.061 30.360 30.300 -0.002 0.000 0.910 156 R HN 0.193 nan 8.270 nan 0.000 0.455 157 S N 0.913 116.588 115.700 -0.041 0.000 2.481 157 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 157 S C 1.298 175.867 174.600 -0.051 0.000 0.996 157 S CA 0.731 58.908 58.200 -0.038 0.000 0.942 157 S CB 0.132 63.307 63.200 -0.041 0.000 0.768 157 S HN 0.232 nan 8.310 nan 0.000 0.520 158 L N 0.601 121.778 121.223 -0.077 0.000 2.965 158 L HA 0.345 4.685 4.340 -0.000 0.000 0.254 158 L C 0.436 177.261 176.870 -0.075 0.000 1.220 158 L CA -0.229 54.559 54.840 -0.086 0.000 1.023 158 L CB -0.097 41.882 42.059 -0.133 0.000 1.355 158 L HN 0.030 nan 8.230 nan 0.000 0.545 159 S N 0.315 115.981 115.700 -0.056 0.000 3.476 159 S HA -0.154 4.316 4.470 -0.000 0.000 0.309 159 S C 0.748 175.316 174.600 -0.054 0.000 1.222 159 S CA 0.678 58.850 58.200 -0.047 0.000 0.922 159 S CB -0.902 62.272 63.200 -0.044 0.000 1.023 159 S HN 0.410 nan 8.310 nan 0.000 0.591 160 R N 1.604 122.064 120.500 -0.067 0.000 4.231 160 R HA 0.271 4.611 4.340 -0.000 0.000 0.250 160 R C 1.463 177.734 176.300 -0.048 0.000 1.600 160 R CA 0.250 56.308 56.100 -0.071 0.000 1.523 160 R CB -0.745 29.490 30.300 -0.108 0.000 1.422 160 R HN 0.476 nan 8.270 nan 0.000 0.759 161 V N -1.187 118.708 119.914 -0.032 0.000 2.427 161 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 161 V C 1.935 178.023 176.094 -0.010 0.000 1.051 161 V CA 1.917 64.207 62.300 -0.016 0.000 1.048 161 V CB -0.386 31.430 31.823 -0.011 0.000 0.666 161 V HN 0.368 nan 8.190 nan 0.000 0.456 162 D N 0.537 120.929 120.400 -0.015 0.000 2.182 162 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 162 D C 2.007 178.310 176.300 0.004 0.000 0.986 162 D CA 1.626 55.624 54.000 -0.005 0.000 0.847 162 D CB -0.234 40.559 40.800 -0.011 0.000 0.942 162 D HN 0.462 nan 8.370 nan 0.000 0.467 163 L N 0.820 122.033 121.223 -0.017 0.000 2.049 163 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 163 L C 3.328 180.206 176.870 0.014 0.000 1.074 163 L CA 2.337 57.168 54.840 -0.015 0.000 0.749 163 L CB -1.470 40.542 42.059 -0.079 0.000 0.907 163 L HN 0.237 nan 8.230 nan 0.000 0.439 164 Q N -0.152 119.649 119.800 0.001 0.000 2.197 164 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 164 Q C 2.430 178.451 176.000 0.036 0.000 0.984 164 Q CA 2.581 58.398 55.803 0.022 0.000 0.869 164 Q CB -1.434 27.311 28.738 0.012 0.000 0.906 164 Q HN 0.585 nan 8.270 nan 0.000 0.426 165 R N 0.304 120.821 120.500 0.029 0.000 2.153 165 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 165 R C 2.182 178.507 176.300 0.041 0.000 1.072 165 R CA 1.482 57.601 56.100 0.031 0.000 0.990 165 R CB -0.617 29.696 30.300 0.022 0.000 0.889 165 R HN 0.828 nan 8.270 nan 0.000 0.452 166 Q N 0.002 119.835 119.800 0.056 0.000 2.049 166 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 166 Q C 2.297 178.344 176.000 0.079 0.000 0.971 166 Q CA 1.491 57.339 55.803 0.074 0.000 0.833 166 Q CB 0.010 28.832 28.738 0.141 0.000 0.896 166 Q HN 0.425 nan 8.270 nan 0.000 0.434 167 V N 1.022 120.995 119.914 0.100 0.000 2.490 167 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 167 V C 2.210 178.357 176.094 0.089 0.000 1.061 167 V CA 1.916 64.282 62.300 0.110 0.000 1.064 167 V CB -0.584 31.312 31.823 0.122 0.000 0.670 167 V HN 0.401 nan 8.190 nan 0.000 0.461 168 Q N -0.126 119.716 119.800 0.070 0.000 2.119 168 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 168 Q C 2.227 178.256 176.000 0.048 0.000 0.972 168 Q CA 2.040 57.878 55.803 0.059 0.000 0.847 168 Q CB -0.061 28.705 28.738 0.047 0.000 0.903 168 Q HN 0.706 nan 8.270 nan 0.000 0.433 169 T N 0.974 115.552 114.554 0.040 0.000 2.812 169 T HA -0.025 4.325 4.350 -0.000 0.000 0.264 169 T C 1.608 176.324 174.700 0.026 0.000 1.042 169 T CA 0.750 62.865 62.100 0.026 0.000 1.140 169 T CB -0.058 68.819 68.868 0.014 0.000 0.870 169 T HN 0.256 nan 8.240 nan 0.000 0.445 170 L N -0.110 121.131 121.223 0.030 0.000 2.622 170 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 170 L C 1.891 178.797 176.870 0.061 0.000 1.156 170 L CA 0.460 55.319 54.840 0.033 0.000 0.866 170 L CB -0.552 41.523 42.059 0.027 0.000 0.980 170 L HN 0.293 nan 8.230 nan 0.000 0.448 171 M N -1.742 117.899 119.600 0.067 0.000 2.980 171 M HA 0.282 4.762 4.480 -0.000 0.000 0.163 171 M C 1.609 177.943 176.300 0.057 0.000 2.004 171 M CA 0.644 55.990 55.300 0.078 0.000 1.585 171 M CB -0.939 31.724 32.600 0.106 0.000 1.125 171 M HN -0.002 nan 8.290 nan 0.000 0.648 172 G N 1.099 109.933 108.800 0.056 0.000 2.781 172 G HA2 0.436 4.396 3.960 -0.000 0.000 0.157 172 G HA3 0.436 4.396 3.960 -0.000 0.000 0.157 172 G C -0.084 174.836 174.900 0.034 0.000 1.823 172 G CA 1.054 46.179 45.100 0.043 0.000 0.932 172 G HN 0.555 nan 8.290 nan 0.000 0.398 173 L N 0.000 121.242 121.223 0.031 0.000 2.949 173 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 173 L CA 0.000 54.855 54.840 0.025 0.000 0.813 173 L CB 0.000 42.071 42.059 0.020 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502