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 2pno_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.308 56.287 0.034 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 3 D N 1.634 122.036 120.400 0.003 0.000 2.162 3 D HA -0.070 4.570 4.640 0.000 0.000 0.205 3 D C 0.435 176.721 176.300 -0.024 0.000 0.964 3 D CA 1.196 55.190 54.000 -0.010 0.000 0.847 3 D CB 0.173 40.963 40.800 -0.018 0.000 0.988 3 D HN 0.309 nan 8.370 nan 0.000 0.480 4 E N -0.167 120.015 120.200 -0.029 0.000 2.320 4 E HA 0.179 4.529 4.350 0.000 0.000 0.189 4 E C 0.432 177.003 176.600 -0.048 0.000 1.100 4 E CA 0.053 56.419 56.400 -0.056 0.000 1.009 4 E CB 0.592 30.250 29.700 -0.070 0.000 1.145 4 E HN 0.009 nan 8.360 nan 0.000 0.454 5 V N -0.695 119.207 119.914 -0.021 0.000 3.400 5 V HA 0.225 4.345 4.120 0.000 0.000 0.281 5 V C 1.551 177.621 176.094 -0.040 0.000 1.617 5 V CA 0.696 62.993 62.300 -0.005 0.000 1.044 5 V CB 0.688 32.620 31.823 0.180 0.000 0.858 5 V HN 0.384 nan 8.190 nan 0.000 0.425 6 A N 0.003 122.810 122.820 -0.023 0.000 1.930 6 A HA -0.114 4.206 4.320 0.000 0.000 0.217 6 A C 1.925 179.479 177.584 -0.049 0.000 1.175 6 A CA 1.793 53.824 52.037 -0.010 0.000 0.627 6 A CB -0.248 18.751 19.000 -0.002 0.000 0.815 6 A HN 0.395 nan 8.150 nan 0.000 0.443 7 L N -0.855 120.316 121.223 -0.086 0.000 2.005 7 L HA -0.099 4.241 4.340 0.000 0.000 0.207 7 L C 2.291 179.063 176.870 -0.164 0.000 1.072 7 L CA 1.328 56.112 54.840 -0.094 0.000 0.744 7 L CB -0.730 41.277 42.059 -0.087 0.000 0.895 7 L HN 0.264 nan 8.230 nan 0.000 0.433 8 L N -0.410 120.620 121.223 -0.321 0.000 1.990 8 L HA -0.237 4.104 4.340 0.000 0.000 0.213 8 L C 2.658 179.236 176.870 -0.487 0.000 1.072 8 L CA 2.237 56.696 54.840 -0.635 0.000 0.755 8 L CB -1.705 39.603 42.059 -1.252 0.000 0.889 8 L HN 0.322 nan 8.230 nan 0.000 0.432 9 A N -1.201 121.467 122.820 -0.254 0.000 1.978 9 A HA -0.132 4.188 4.320 0.000 0.000 0.220 9 A C 2.449 180.080 177.584 0.079 0.000 1.170 9 A CA 1.824 53.927 52.037 0.110 0.000 0.636 9 A CB -0.772 18.360 19.000 0.220 0.000 0.810 9 A HN 0.443 nan 8.150 nan 0.000 0.448 10 A N -0.542 122.286 122.820 0.013 0.000 1.841 10 A HA 0.028 4.348 4.320 0.000 0.000 0.214 10 A C 2.194 179.815 177.584 0.062 0.000 1.195 10 A CA 1.631 53.690 52.037 0.037 0.000 0.611 10 A CB -1.080 17.928 19.000 0.014 0.000 0.835 10 A HN 0.394 nan 8.150 nan 0.000 0.443 11 V N 0.182 120.119 119.914 0.039 0.000 2.324 11 V HA -0.293 3.827 4.120 0.000 0.000 0.250 11 V C 2.761 178.985 176.094 0.216 0.000 1.060 11 V CA 2.612 64.981 62.300 0.114 0.000 1.042 11 V CB -1.411 30.462 31.823 0.085 0.000 0.650 11 V HN 0.640 nan 8.190 nan 0.000 0.450 12 T N 0.365 115.013 114.554 0.156 0.000 2.635 12 T HA -0.251 4.099 4.350 0.000 0.000 0.267 12 T C 1.881 176.766 174.700 0.307 0.000 1.040 12 T CA 2.130 64.391 62.100 0.268 0.000 1.156 12 T CB -0.429 68.629 68.868 0.316 0.000 0.863 12 T HN 0.334 nan 8.240 nan 0.000 0.430 13 L N 0.829 122.180 121.223 0.214 0.000 2.083 13 L HA 0.041 4.381 4.340 0.000 0.000 0.209 13 L C 2.163 179.122 176.870 0.148 0.000 1.083 13 L CA 1.402 56.345 54.840 0.172 0.000 0.752 13 L CB -0.886 41.244 42.059 0.119 0.000 0.899 13 L HN 0.164 nan 8.230 nan 0.000 0.433 14 L N -0.055 121.252 121.223 0.140 0.000 2.012 14 L HA -0.070 4.270 4.340 0.000 0.000 0.210 14 L C 2.394 179.326 176.870 0.103 0.000 1.073 14 L CA 2.178 57.076 54.840 0.096 0.000 0.748 14 L CB -1.488 40.627 42.059 0.094 0.000 0.891 14 L HN 0.336 nan 8.230 nan 0.000 0.431 15 G N -1.208 107.741 108.800 0.249 0.000 2.476 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 15 G C 1.592 176.580 174.900 0.148 0.000 1.164 15 G CA 1.200 46.504 45.100 0.340 0.000 0.768 15 G HN 0.340 nan 8.290 nan 0.000 0.560 16 V N 0.826 120.903 119.914 0.271 0.000 2.332 16 V HA -0.166 3.954 4.120 0.000 0.000 0.248 16 V C 2.940 178.983 176.094 -0.085 0.000 1.055 16 V CA 1.655 63.996 62.300 0.069 0.000 1.038 16 V CB -0.425 31.506 31.823 0.179 0.000 0.651 16 V HN 0.357 nan 8.190 nan 0.000 0.450 17 L N -1.089 120.108 121.223 -0.043 0.000 2.046 17 L HA -0.188 4.152 4.340 0.000 0.000 0.208 17 L C 2.421 179.177 176.870 -0.189 0.000 1.077 17 L CA 1.148 55.938 54.840 -0.083 0.000 0.747 17 L CB -0.506 41.526 42.059 -0.045 0.000 0.896 17 L HN 0.331 nan 8.230 nan 0.000 0.432 18 L N -0.586 120.466 121.223 -0.285 0.000 2.046 18 L HA -0.230 4.110 4.340 0.000 0.000 0.208 18 L C 2.640 178.975 176.870 -0.892 0.000 1.077 18 L CA 1.771 56.272 54.840 -0.566 0.000 0.747 18 L CB -0.684 41.044 42.059 -0.551 0.000 0.896 18 L HN 0.262 nan 8.230 nan 0.000 0.432 19 Q N -0.530 118.867 119.800 -0.671 0.000 2.079 19 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 19 Q C 2.315 178.126 176.000 -0.316 0.000 0.974 19 Q CA 1.633 57.108 55.803 -0.546 0.000 0.840 19 Q CB -0.643 27.720 28.738 -0.625 0.000 0.898 19 Q HN 0.640 nan 8.270 nan 0.000 0.430 20 A N 0.171 122.848 122.820 -0.237 0.000 1.933 20 A HA -0.220 4.100 4.320 0.000 0.000 0.218 20 A C 1.995 179.519 177.584 -0.101 0.000 1.175 20 A CA 1.480 53.443 52.037 -0.124 0.000 0.628 20 A CB -0.829 18.127 19.000 -0.073 0.000 0.814 20 A HN 0.445 nan 8.150 nan 0.000 0.444 21 Y N -0.413 119.721 120.300 -0.277 0.000 2.114 21 Y HA -0.218 4.333 4.550 0.000 0.000 0.284 21 Y C 2.026 177.815 175.900 -0.185 0.000 1.143 21 Y CA 1.749 59.709 58.100 -0.234 0.000 1.135 21 Y CB -0.625 37.651 38.460 -0.306 0.000 0.980 21 Y HN 0.320 nan 8.280 nan 0.000 0.499 22 F N 0.382 120.055 119.950 -0.462 0.000 2.063 22 F HA -0.360 4.167 4.527 0.000 0.000 0.298 22 F C 2.670 178.201 175.800 -0.449 0.000 1.109 22 F CA 1.250 58.770 58.000 -0.800 0.000 1.212 22 F CB -0.644 37.949 39.000 -0.679 0.000 0.973 22 F HN 0.201 nan 8.300 nan 0.000 0.480 23 S N 0.436 116.094 115.700 -0.069 0.000 2.428 23 S HA -0.107 4.363 4.470 0.000 0.000 0.230 23 S C 1.772 176.347 174.600 -0.042 0.000 1.014 23 S CA 0.653 58.831 58.200 -0.036 0.000 0.957 23 S CB -0.818 62.367 63.200 -0.025 0.000 0.784 23 S HN 0.349 nan 8.310 nan 0.000 0.499 24 L N 0.897 122.061 121.223 -0.098 0.000 2.093 24 L HA -0.093 4.247 4.340 0.000 0.000 0.208 24 L C 2.971 179.792 176.870 -0.082 0.000 1.085 24 L CA 1.031 55.822 54.840 -0.081 0.000 0.755 24 L CB -0.494 41.508 42.059 -0.094 0.000 0.904 24 L HN 0.318 nan 8.230 nan 0.000 0.435 25 Q N -0.548 119.154 119.800 -0.164 0.000 2.167 25 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 25 Q C 2.390 178.443 176.000 0.088 0.000 0.970 25 Q CA 1.163 56.933 55.803 -0.055 0.000 0.855 25 Q CB -0.293 28.427 28.738 -0.029 0.000 0.911 25 Q HN 0.394 nan 8.270 nan 0.000 0.438 26 V N 1.125 121.097 119.914 0.097 0.000 2.358 26 V HA -0.218 3.902 4.120 0.000 0.000 0.246 26 V C 2.319 178.533 176.094 0.200 0.000 1.047 26 V CA 1.265 63.654 62.300 0.149 0.000 1.035 26 V CB -0.510 31.387 31.823 0.123 0.000 0.658 26 V HN 0.248 nan 8.190 nan 0.000 0.452 27 I N 0.465 121.111 120.570 0.127 0.000 2.264 27 I HA -0.273 3.898 4.170 0.000 0.000 0.248 27 I C 2.726 178.912 176.117 0.114 0.000 1.111 27 I CA 1.919 63.287 61.300 0.113 0.000 1.382 27 I CB -0.431 37.608 38.000 0.064 0.000 1.060 27 I HN 0.413 nan 8.210 nan 0.000 0.418 28 S N 0.989 116.750 115.700 0.101 0.000 2.345 28 S HA -0.146 4.324 4.470 0.000 0.000 0.220 28 S C 2.252 176.951 174.600 0.165 0.000 1.031 28 S CA 1.200 59.460 58.200 0.099 0.000 0.996 28 S CB -0.296 62.947 63.200 0.072 0.000 0.882 28 S HN 0.422 nan 8.310 nan 0.000 0.445 29 A N 1.479 124.449 122.820 0.249 0.000 2.076 29 A HA -0.012 4.308 4.320 0.000 0.000 0.220 29 A C 2.292 180.175 177.584 0.500 0.000 1.160 29 A CA 1.124 53.426 52.037 0.443 0.000 0.653 29 A CB -0.571 18.669 19.000 0.400 0.000 0.801 29 A HN 0.618 nan 8.150 nan 0.000 0.455 30 R N -1.184 119.511 120.500 0.326 0.000 2.073 30 R HA -0.114 4.227 4.340 0.000 0.000 0.229 30 R C 2.824 179.141 176.300 0.029 0.000 1.120 30 R CA 1.477 57.640 56.100 0.104 0.000 0.967 30 R CB -0.267 30.099 30.300 0.111 0.000 0.862 30 R HN 0.572 nan 8.270 nan 0.000 0.436 31 R N 0.787 121.322 120.500 0.058 0.000 2.066 31 R HA 0.043 4.383 4.340 0.000 0.000 0.232 31 R C 2.249 178.541 176.300 -0.013 0.000 1.131 31 R CA 1.524 57.631 56.100 0.011 0.000 0.955 31 R CB -1.452 28.856 30.300 0.013 0.000 0.851 31 R HN 0.387 nan 8.270 nan 0.000 0.432 32 A N -0.088 122.733 122.820 0.002 0.000 1.917 32 A HA 0.027 4.347 4.320 0.000 0.000 0.219 32 A C 1.884 179.275 177.584 -0.323 0.000 1.182 32 A CA 1.548 53.490 52.037 -0.158 0.000 0.633 32 A CB -0.402 18.502 19.000 -0.160 0.000 0.819 32 A HN 0.586 nan 8.150 nan 0.000 0.448 33 F N -1.068 118.863 119.950 -0.032 0.000 2.639 33 F HA 0.306 4.833 4.527 0.000 0.000 0.302 33 F C 0.524 176.240 175.800 -0.140 0.000 1.097 33 F CA -0.320 57.641 58.000 -0.065 0.000 1.294 33 F CB 0.084 39.067 39.000 -0.028 0.000 1.027 33 F HN 0.074 nan 8.300 nan 0.000 0.550 34 R N 0.537 121.024 120.500 -0.021 0.000 2.965 34 R HA -0.141 4.199 4.340 0.000 0.000 0.245 34 R C -1.266 174.949 176.300 -0.142 0.000 0.861 34 R CA 0.030 56.086 56.100 -0.073 0.000 0.614 34 R CB -2.016 28.250 30.300 -0.058 0.000 1.229 34 R HN 0.037 nan 8.270 nan 0.000 0.503 35 V N 1.151 120.905 119.914 -0.267 0.000 2.334 35 V HA 0.188 4.308 4.120 0.000 0.000 0.281 35 V C 0.682 176.613 176.094 -0.271 0.000 1.016 35 V CA -0.584 61.475 62.300 -0.403 0.000 0.832 35 V CB 1.929 33.164 31.823 -0.978 0.000 0.999 35 V HN 0.401 nan 8.190 nan 0.000 0.439 36 S N 7.704 123.303 115.700 -0.168 0.000 2.562 36 S HA 0.175 4.646 4.470 0.000 0.000 0.281 36 S C -0.906 173.647 174.600 -0.078 0.000 1.333 36 S CA -0.708 57.433 58.200 -0.098 0.000 1.052 36 S CB 1.191 64.349 63.200 -0.069 0.000 0.884 36 S HN 0.679 nan 8.310 nan 0.000 0.506 37 P HA -0.165 nan 4.420 nan 0.000 0.218 37 P C -1.532 175.771 177.300 0.005 0.000 1.154 37 P CA 1.659 64.760 63.100 0.000 0.000 0.872 37 P CB -1.296 30.411 31.700 0.011 0.000 0.790 38 P HA 0.005 nan 4.420 nan 0.000 0.225 38 P C 0.703 177.993 177.300 -0.016 0.000 1.156 38 P CA 0.573 63.670 63.100 -0.004 0.000 0.787 38 P CB -0.141 31.554 31.700 -0.008 0.000 0.802 39 L N -0.577 120.621 121.223 -0.042 0.000 2.331 39 L HA 0.135 4.475 4.340 0.000 0.000 0.278 39 L C 1.505 178.328 176.870 -0.079 0.000 1.106 39 L CA 0.212 55.011 54.840 -0.068 0.000 0.824 39 L CB 0.715 42.713 42.059 -0.101 0.000 1.142 39 L HN -0.153 nan 8.230 nan 0.000 0.443 40 T N 0.282 114.769 114.554 -0.111 0.000 3.040 40 T HA 0.027 4.377 4.350 0.000 0.000 0.250 40 T C 0.410 174.967 174.700 -0.238 0.000 1.058 40 T CA 0.335 62.271 62.100 -0.274 0.000 0.988 40 T CB 0.061 68.758 68.868 -0.284 0.000 0.993 40 T HN 0.624 nan 8.240 nan 0.000 0.519 41 T N -0.349 114.156 114.554 -0.081 0.000 2.906 41 T HA 0.712 5.062 4.350 0.000 0.000 0.295 41 T C -0.286 174.405 174.700 -0.015 0.000 1.061 41 T CA 0.098 62.184 62.100 -0.024 0.000 1.000 41 T CB 1.581 70.421 68.868 -0.047 0.000 1.103 41 T HN 0.328 nan 8.240 nan 0.000 0.486 42 G N 2.857 111.680 108.800 0.037 0.000 2.435 42 G HA2 0.498 4.458 3.960 0.000 0.000 0.228 42 G HA3 0.498 4.458 3.960 0.000 0.000 0.228 42 G C -3.060 171.851 174.900 0.019 0.000 1.198 42 G CA -0.692 44.400 45.100 -0.013 0.000 0.948 42 G HN 0.661 nan 8.290 nan 0.000 0.487 43 P HA 0.182 nan 4.420 nan 0.000 0.264 43 P C -1.852 175.399 177.300 -0.082 0.000 1.183 43 P CA -0.720 62.375 63.100 -0.008 0.000 0.763 43 P CB 0.893 32.633 31.700 0.066 0.000 0.807 44 P HA -0.213 nan 4.420 nan 0.000 0.217 44 P C 1.379 178.556 177.300 -0.204 0.000 1.148 44 P CA 1.539 64.577 63.100 -0.103 0.000 0.834 44 P CB 0.089 31.755 31.700 -0.057 0.000 0.783 45 E N -1.551 118.471 120.200 -0.298 0.000 2.152 45 E HA -0.153 4.197 4.350 0.000 0.000 0.192 45 E C 1.842 178.038 176.600 -0.674 0.000 0.983 45 E CA 0.405 56.542 56.400 -0.440 0.000 0.818 45 E CB -0.353 29.159 29.700 -0.313 0.000 0.758 45 E HN 0.142 nan 8.360 nan 0.000 0.467 46 F N 1.996 121.350 119.950 -0.994 0.000 2.113 46 F HA -0.093 4.434 4.527 0.000 0.000 0.297 46 F C 1.918 177.513 175.800 -0.342 0.000 1.103 46 F CA 1.498 59.096 58.000 -0.671 0.000 1.248 46 F CB -0.129 38.569 39.000 -0.504 0.000 0.999 46 F HN -0.056 nan 8.300 nan 0.000 0.475 47 E N 0.158 120.130 120.200 -0.379 0.000 2.130 47 E HA -0.257 4.093 4.350 0.000 0.000 0.196 47 E C 2.350 178.703 176.600 -0.413 0.000 0.998 47 E CA 1.400 57.583 56.400 -0.362 0.000 0.806 47 E CB -0.245 29.375 29.700 -0.134 0.000 0.738 47 E HN 0.475 nan 8.360 nan 0.000 0.459 48 R N 0.319 120.552 120.500 -0.446 0.000 2.075 48 R HA -0.100 4.240 4.340 0.000 0.000 0.232 48 R C 2.495 178.262 176.300 -0.889 0.000 1.126 48 R CA 1.010 56.723 56.100 -0.645 0.000 0.963 48 R CB -0.260 29.797 30.300 -0.404 0.000 0.858 48 R HN 0.035 nan 8.270 nan 0.000 0.435 49 V N 0.378 119.873 119.914 -0.700 0.000 2.261 49 V HA -0.306 3.814 4.120 0.000 0.000 0.246 49 V C 1.969 177.728 176.094 -0.558 0.000 1.047 49 V CA 1.973 63.862 62.300 -0.686 0.000 1.015 49 V CB -0.675 30.879 31.823 -0.448 0.000 0.642 49 V HN 0.339 nan 8.190 nan 0.000 0.446 50 Y N 1.344 121.193 120.300 -0.751 0.000 2.053 50 Y HA -0.283 4.267 4.550 0.000 0.000 0.277 50 Y C 2.756 178.419 175.900 -0.395 0.000 1.159 50 Y CA 1.966 59.704 58.100 -0.603 0.000 1.125 50 Y CB -0.257 37.678 38.460 -0.875 0.000 0.969 50 Y HN 0.014 nan 8.280 nan 0.000 0.492 51 R N 0.656 120.896 120.500 -0.434 0.000 2.120 51 R HA -0.112 4.228 4.340 0.000 0.000 0.234 51 R C 2.421 178.492 176.300 -0.382 0.000 1.123 51 R CA 1.069 56.935 56.100 -0.390 0.000 0.975 51 R CB -1.404 28.762 30.300 -0.223 0.000 0.866 51 R HN 0.576 nan 8.270 nan 0.000 0.446 52 A N 1.120 123.566 122.820 -0.623 0.000 1.855 52 A HA -0.194 4.126 4.320 0.000 0.000 0.215 52 A C 2.166 179.745 177.584 -0.009 0.000 1.191 52 A CA 1.353 53.226 52.037 -0.272 0.000 0.613 52 A CB -0.540 18.068 19.000 -0.654 0.000 0.829 52 A HN 0.260 nan 8.150 nan 0.000 0.442 53 Q N 0.262 120.048 119.800 -0.024 0.000 2.077 53 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 53 Q C 2.061 177.995 176.000 -0.109 0.000 0.989 53 Q CA 2.493 58.261 55.803 -0.058 0.000 0.853 53 Q CB -0.441 28.274 28.738 -0.038 0.000 0.907 53 Q HN 0.398 nan 8.270 nan 0.000 0.418 54 V N 2.004 121.769 119.914 -0.247 0.000 2.427 54 V HA -0.205 3.915 4.120 0.000 0.000 0.248 54 V C 2.439 178.518 176.094 -0.024 0.000 1.051 54 V CA 1.852 64.024 62.300 -0.213 0.000 1.048 54 V CB -0.829 30.738 31.823 -0.426 0.000 0.666 54 V HN 0.481 nan 8.190 nan 0.000 0.456 55 N N -0.331 118.402 118.700 0.055 0.000 2.171 55 N HA -0.168 4.572 4.740 0.000 0.000 0.184 55 N C 1.880 177.524 175.510 0.223 0.000 1.021 55 N CA 1.841 55.005 53.050 0.190 0.000 0.854 55 N CB -0.068 38.580 38.487 0.269 0.000 0.994 55 N HN 0.478 nan 8.380 nan 0.000 0.426 56 C N 0.355 119.728 119.300 0.122 0.000 2.425 56 C HA 0.003 4.463 4.460 0.000 0.000 0.277 56 C C 2.991 178.127 174.990 0.243 0.000 1.280 56 C CA 0.630 59.738 59.018 0.150 0.000 1.744 56 C CB -1.058 26.731 27.740 0.082 0.000 1.989 56 C HN 0.478 nan 8.230 nan 0.000 0.491 57 S N 1.029 116.824 115.700 0.158 0.000 2.368 57 S HA -0.180 4.290 4.470 0.000 0.000 0.224 57 S C 1.790 176.505 174.600 0.192 0.000 1.029 57 S CA 1.683 59.968 58.200 0.143 0.000 0.988 57 S CB -0.503 62.730 63.200 0.055 0.000 0.838 57 S HN 0.886 nan 8.310 nan 0.000 0.462 58 E N -0.239 120.045 120.200 0.141 0.000 2.358 58 E HA -0.092 4.258 4.350 0.000 0.000 0.195 58 E C 1.119 177.714 176.600 -0.008 0.000 1.010 58 E CA 0.789 57.215 56.400 0.042 0.000 0.856 58 E CB -0.319 29.351 29.700 -0.049 0.000 0.795 58 E HN 0.603 nan 8.360 nan 0.000 0.504 59 Y N -0.702 119.683 120.300 0.141 0.000 2.503 59 Y HA 0.060 4.610 4.550 0.000 0.000 0.278 59 Y C 1.744 177.795 175.900 0.251 0.000 1.111 59 Y CA 0.151 58.343 58.100 0.153 0.000 1.270 59 Y CB 0.009 38.562 38.460 0.156 0.000 1.063 59 Y HN 0.037 nan 8.280 nan 0.000 0.548 60 F N 2.090 122.212 119.950 0.286 0.000 2.043 60 F HA -0.201 4.326 4.527 0.000 0.000 0.297 60 F C -0.794 175.160 175.800 0.257 0.000 1.118 60 F CA 1.428 59.611 58.000 0.306 0.000 1.202 60 F CB -1.639 37.505 39.000 0.241 0.000 0.965 60 F HN -0.015 nan 8.300 nan 0.000 0.482 61 P HA -0.184 nan 4.420 nan 0.000 0.218 61 P C 2.143 179.392 177.300 -0.085 0.000 1.148 61 P CA 1.656 64.726 63.100 -0.050 0.000 0.822 61 P CB -0.165 31.537 31.700 0.003 0.000 0.784 62 L N -2.302 118.906 121.223 -0.026 0.000 2.046 62 L HA -0.161 4.179 4.340 0.000 0.000 0.208 62 L C 2.422 179.231 176.870 -0.101 0.000 1.077 62 L CA 1.554 56.355 54.840 -0.064 0.000 0.747 62 L CB -1.130 40.907 42.059 -0.036 0.000 0.896 62 L HN 0.003 nan 8.230 nan 0.000 0.432 63 F N 1.126 120.929 119.950 -0.245 0.000 2.069 63 F HA -0.224 4.303 4.527 0.000 0.000 0.298 63 F C 2.267 177.902 175.800 -0.275 0.000 1.113 63 F CA 1.499 59.266 58.000 -0.389 0.000 1.214 63 F CB -0.420 38.291 39.000 -0.482 0.000 0.978 63 F HN -0.145 nan 8.300 nan 0.000 0.474 64 L N 0.396 121.225 121.223 -0.658 0.000 1.970 64 L HA -0.249 4.091 4.340 0.000 0.000 0.212 64 L C 2.941 179.670 176.870 -0.235 0.000 1.071 64 L CA 1.520 56.013 54.840 -0.578 0.000 0.751 64 L CB -1.487 40.314 42.059 -0.430 0.000 0.889 64 L HN 0.338 nan 8.230 nan 0.000 0.432 65 A N -0.292 122.417 122.820 -0.186 0.000 1.884 65 A HA -0.278 4.042 4.320 0.000 0.000 0.219 65 A C 2.335 179.869 177.584 -0.083 0.000 1.197 65 A CA 2.829 54.803 52.037 -0.104 0.000 0.637 65 A CB -1.182 17.752 19.000 -0.111 0.000 0.827 65 A HN 0.460 nan 8.150 nan 0.000 0.450 66 T N -0.120 114.342 114.554 -0.153 0.000 2.746 66 T HA -0.123 4.228 4.350 0.000 0.000 0.267 66 T C 1.849 176.464 174.700 -0.142 0.000 1.039 66 T CA 1.393 63.412 62.100 -0.135 0.000 1.142 66 T CB -0.472 68.303 68.868 -0.155 0.000 0.866 66 T HN 0.365 nan 8.240 nan 0.000 0.444 67 L N -0.031 121.016 121.223 -0.293 0.000 1.978 67 L HA -0.138 4.202 4.340 0.000 0.000 0.218 67 L C 2.079 178.803 176.870 -0.242 0.000 1.075 67 L CA 1.901 56.526 54.840 -0.360 0.000 0.767 67 L CB -0.791 40.835 42.059 -0.723 0.000 0.890 67 L HN 0.366 nan 8.230 nan 0.000 0.434 68 W N -1.094 120.093 121.300 -0.188 0.000 2.378 68 W HA -0.110 4.550 4.660 0.000 0.000 0.313 68 W C 2.569 179.095 176.519 0.012 0.000 1.197 68 W CA 1.652 58.946 57.345 -0.084 0.000 1.304 68 W CB -1.013 28.389 29.460 -0.097 0.000 1.148 68 W HN -0.070 nan 8.180 nan 0.000 0.494 69 V N 0.847 120.897 119.914 0.227 0.000 2.282 69 V HA -0.371 3.749 4.120 0.000 0.000 0.249 69 V C 2.303 178.539 176.094 0.238 0.000 1.057 69 V CA 2.305 64.720 62.300 0.191 0.000 1.032 69 V CB -1.662 30.169 31.823 0.014 0.000 0.645 69 V HN 0.260 nan 8.190 nan 0.000 0.447 70 A N 0.249 123.146 122.820 0.129 0.000 1.898 70 A HA -0.037 4.283 4.320 0.000 0.000 0.216 70 A C 2.435 180.146 177.584 0.211 0.000 1.181 70 A CA 1.780 53.910 52.037 0.156 0.000 0.620 70 A CB -1.249 17.780 19.000 0.048 0.000 0.819 70 A HN 0.539 nan 8.150 nan 0.000 0.442 71 G N -0.172 108.686 108.800 0.096 0.000 2.442 71 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 71 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 71 G C 1.487 176.422 174.900 0.059 0.000 1.141 71 G CA 1.229 46.347 45.100 0.030 0.000 0.763 71 G HN 0.484 nan 8.290 nan 0.000 0.554 72 I N -1.238 119.417 120.570 0.143 0.000 2.585 72 I HA 0.139 4.309 4.170 0.000 0.000 0.254 72 I C 1.737 177.831 176.117 -0.039 0.000 1.129 72 I CA 0.480 61.815 61.300 0.058 0.000 1.455 72 I CB 0.094 38.164 38.000 0.117 0.000 1.111 72 I HN 0.061 nan 8.210 nan 0.000 0.433 73 F N -1.320 118.688 119.950 0.096 0.000 2.749 73 F HA 0.103 4.630 4.527 0.000 0.000 0.300 73 F C 1.574 177.491 175.800 0.195 0.000 1.103 73 F CA 0.345 58.414 58.000 0.115 0.000 1.342 73 F CB 0.187 39.250 39.000 0.106 0.000 1.098 73 F HN -0.043 nan 8.300 nan 0.000 0.586 74 F N -1.328 118.737 119.950 0.190 0.000 2.423 74 F HA 0.339 4.866 4.527 0.000 0.000 0.269 74 F C -0.316 175.588 175.800 0.174 0.000 0.880 74 F CA 0.152 58.250 58.000 0.163 0.000 1.134 74 F CB 0.572 39.664 39.000 0.154 0.000 1.143 74 F HN -0.162 nan 8.300 nan 0.000 0.802 75 H N 0.102 119.270 119.070 0.162 0.000 3.159 75 H HA 0.169 4.725 4.556 0.000 0.000 0.313 75 H C 0.352 175.725 175.328 0.075 0.000 1.071 75 H CA -0.161 55.901 56.048 0.023 0.000 1.451 75 H CB 0.860 30.601 29.762 -0.035 0.000 2.075 75 H HN 0.231 nan 8.280 nan 0.000 0.443 76 E N 2.922 122.993 120.200 -0.215 0.000 2.038 76 E HA -0.142 4.209 4.350 0.000 0.000 0.195 76 E C 1.901 178.510 176.600 0.016 0.000 1.000 76 E CA 1.681 58.008 56.400 -0.122 0.000 0.803 76 E CB -0.196 29.390 29.700 -0.191 0.000 0.750 76 E HN 0.845 nan 8.360 nan 0.000 0.448 77 G N 0.575 109.429 108.800 0.091 0.000 2.440 77 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 77 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 77 G C 1.639 176.711 174.900 0.287 0.000 1.154 77 G CA 1.101 46.350 45.100 0.248 0.000 0.767 77 G HN 0.430 nan 8.290 nan 0.000 0.552 78 A N 1.162 124.265 122.820 0.471 0.000 1.877 78 A HA 0.287 4.608 4.320 0.000 0.000 0.216 78 A C 2.838 180.525 177.584 0.172 0.000 1.186 78 A CA 2.296 54.463 52.037 0.217 0.000 0.620 78 A CB -0.858 18.283 19.000 0.234 0.000 0.822 78 A HN 0.795 nan 8.150 nan 0.000 0.443 79 A N -0.070 122.862 122.820 0.186 0.000 1.877 79 A HA 0.139 4.459 4.320 0.000 0.000 0.216 79 A C 2.528 180.133 177.584 0.034 0.000 1.186 79 A CA 2.220 54.304 52.037 0.079 0.000 0.620 79 A CB -1.115 17.908 19.000 0.038 0.000 0.822 79 A HN 1.107 nan 8.150 nan 0.000 0.443 80 A N -0.343 122.488 122.820 0.019 0.000 1.908 80 A HA -0.088 4.232 4.320 0.000 0.000 0.218 80 A C 2.196 179.817 177.584 0.062 0.000 1.181 80 A CA 1.559 53.599 52.037 0.005 0.000 0.627 80 A CB -0.594 18.395 19.000 -0.018 0.000 0.818 80 A HN 0.483 nan 8.150 nan 0.000 0.445 81 L N -0.944 120.322 121.223 0.073 0.000 2.017 81 L HA -0.247 4.093 4.340 0.000 0.000 0.208 81 L C 2.791 179.719 176.870 0.098 0.000 1.073 81 L CA 1.486 56.371 54.840 0.074 0.000 0.745 81 L CB -0.688 41.410 42.059 0.064 0.000 0.894 81 L HN 0.519 nan 8.230 nan 0.000 0.432 82 C N -0.118 119.245 119.300 0.106 0.000 2.413 82 C HA -0.132 4.328 4.460 0.000 0.000 0.276 82 C C 2.892 178.008 174.990 0.209 0.000 1.236 82 C CA 0.855 59.954 59.018 0.134 0.000 1.735 82 C CB -1.535 26.267 27.740 0.104 0.000 2.031 82 C HN 0.718 nan 8.230 nan 0.000 0.474 83 G N 0.390 109.327 108.800 0.228 0.000 2.491 83 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 83 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 83 G C 1.557 176.665 174.900 0.346 0.000 1.180 83 G CA 0.845 46.203 45.100 0.429 0.000 0.774 83 G HN 0.528 nan 8.290 nan 0.000 0.562 84 L N 0.030 121.383 121.223 0.217 0.000 1.990 84 L HA -0.160 4.180 4.340 0.000 0.000 0.213 84 L C 3.093 180.065 176.870 0.169 0.000 1.072 84 L CA 1.124 56.058 54.840 0.157 0.000 0.755 84 L CB -0.663 41.450 42.059 0.089 0.000 0.889 84 L HN 0.139 nan 8.230 nan 0.000 0.432 85 V N -0.841 119.173 119.914 0.166 0.000 2.287 85 V HA -0.368 3.752 4.120 0.000 0.000 0.248 85 V C 2.190 178.410 176.094 0.210 0.000 1.053 85 V CA 2.205 64.612 62.300 0.178 0.000 1.027 85 V CB -0.753 31.160 31.823 0.151 0.000 0.646 85 V HN 0.439 nan 8.190 nan 0.000 0.447 86 Y N 0.439 120.794 120.300 0.093 0.000 2.097 86 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 86 Y C 2.305 178.184 175.900 -0.036 0.000 1.152 86 Y CA 1.897 60.012 58.100 0.026 0.000 1.136 86 Y CB -0.358 38.116 38.460 0.023 0.000 0.975 86 Y HN 0.117 nan 8.280 nan 0.000 0.498 87 L N -1.063 120.172 121.223 0.021 0.000 2.043 87 L HA -0.259 4.082 4.340 0.000 0.000 0.212 87 L C 2.411 179.251 176.870 -0.050 0.000 1.075 87 L CA 1.824 56.600 54.840 -0.107 0.000 0.752 87 L CB -0.815 41.239 42.059 -0.008 0.000 0.891 87 L HN 0.333 nan 8.230 nan 0.000 0.432 88 F N 0.728 120.630 119.950 -0.079 0.000 2.113 88 F HA -0.178 4.350 4.527 0.000 0.000 0.297 88 F C 2.480 178.250 175.800 -0.050 0.000 1.103 88 F CA 1.169 59.140 58.000 -0.047 0.000 1.248 88 F CB -0.327 38.663 39.000 -0.016 0.000 0.999 88 F HN -0.010 nan 8.300 nan 0.000 0.475 89 A N 0.530 123.321 122.820 -0.048 0.000 1.940 89 A HA -0.199 4.121 4.320 0.000 0.000 0.219 89 A C 2.343 179.800 177.584 -0.210 0.000 1.176 89 A CA 1.522 53.477 52.037 -0.138 0.000 0.631 89 A CB -0.610 18.341 19.000 -0.081 0.000 0.814 89 A HN 0.303 nan 8.150 nan 0.000 0.446 90 R N -1.039 119.280 120.500 -0.302 0.000 2.092 90 R HA -0.064 4.276 4.340 0.000 0.000 0.231 90 R C 2.089 178.451 176.300 0.104 0.000 1.119 90 R CA 1.335 57.311 56.100 -0.206 0.000 0.970 90 R CB -1.166 28.908 30.300 -0.378 0.000 0.864 90 R HN 0.565 nan 8.270 nan 0.000 0.440 91 L N 1.509 122.776 121.223 0.073 0.000 2.042 91 L HA -0.167 4.173 4.340 0.000 0.000 0.210 91 L C 2.193 179.097 176.870 0.056 0.000 1.076 91 L CA 1.804 56.746 54.840 0.171 0.000 0.749 91 L CB -0.376 41.639 42.059 -0.073 0.000 0.893 91 L HN -0.008 nan 8.230 nan 0.000 0.432 92 R N -1.753 118.643 120.500 -0.173 0.000 2.096 92 R HA -0.223 4.118 4.340 0.000 0.000 0.235 92 R C 2.293 178.566 176.300 -0.045 0.000 1.127 92 R CA 1.819 57.824 56.100 -0.158 0.000 0.968 92 R CB -0.842 29.304 30.300 -0.258 0.000 0.861 92 R HN 0.520 nan 8.270 nan 0.000 0.440 93 Y N 0.661 120.882 120.300 -0.132 0.000 2.128 93 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 93 Y C 2.084 177.942 175.900 -0.070 0.000 1.154 93 Y CA 1.674 59.699 58.100 -0.126 0.000 1.149 93 Y CB -0.444 37.917 38.460 -0.165 0.000 0.976 93 Y HN -0.008 nan 8.280 nan 0.000 0.505 94 F N 1.185 121.075 119.950 -0.099 0.000 2.161 94 F HA -0.241 4.286 4.527 0.000 0.000 0.300 94 F C 2.230 177.898 175.800 -0.221 0.000 1.089 94 F CA 2.190 60.014 58.000 -0.294 0.000 1.282 94 F CB -0.429 38.226 39.000 -0.574 0.000 1.010 94 F HN 0.178 nan 8.300 nan 0.000 0.485 95 Q N -0.438 119.336 119.800 -0.044 0.000 2.096 95 Q HA -0.013 4.328 4.340 0.000 0.000 0.197 95 Q C 2.561 178.458 176.000 -0.172 0.000 0.964 95 Q CA 1.087 56.837 55.803 -0.088 0.000 0.838 95 Q CB -0.699 28.065 28.738 0.043 0.000 0.906 95 Q HN 0.554 nan 8.270 nan 0.000 0.444 96 G N 0.333 109.025 108.800 -0.179 0.000 2.433 96 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 96 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 96 G C 1.163 175.934 174.900 -0.215 0.000 1.186 96 G CA 0.683 45.671 45.100 -0.188 0.000 0.779 96 G HN 0.276 nan 8.290 nan 0.000 0.543 97 Y N 2.215 122.203 120.300 -0.520 0.000 2.151 97 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 97 Y C 2.984 178.612 175.900 -0.455 0.000 1.166 97 Y CA 0.820 58.589 58.100 -0.552 0.000 1.163 97 Y CB -0.851 37.128 38.460 -0.802 0.000 0.974 97 Y HN 0.263 nan 8.280 nan 0.000 0.511 98 A N -0.011 122.584 122.820 -0.374 0.000 1.972 98 A HA -0.195 4.125 4.320 0.000 0.000 0.219 98 A C 2.397 179.851 177.584 -0.218 0.000 1.169 98 A CA 1.691 53.480 52.037 -0.414 0.000 0.635 98 A CB -0.478 18.215 19.000 -0.512 0.000 0.810 98 A HN 0.501 nan 8.150 nan 0.000 0.446 99 R N -0.158 120.250 120.500 -0.154 0.000 2.052 99 R HA 0.069 4.410 4.340 0.000 0.000 0.224 99 R C 0.737 176.992 176.300 -0.075 0.000 1.165 99 R CA 1.282 57.327 56.100 -0.092 0.000 0.939 99 R CB -0.224 30.031 30.300 -0.075 0.000 0.834 99 R HN 0.582 nan 8.270 nan 0.000 0.435 100 S N -1.654 114.000 115.700 -0.076 0.000 2.549 100 S HA 0.512 4.982 4.470 0.000 0.000 0.280 100 S C 0.141 174.694 174.600 -0.079 0.000 1.109 100 S CA -0.503 57.661 58.200 -0.061 0.000 0.905 100 S CB 2.141 65.305 63.200 -0.059 0.000 1.081 100 S HN 0.250 nan 8.310 nan 0.000 0.477 101 A N 0.734 123.518 122.820 -0.060 0.000 2.259 101 A HA -0.024 4.296 4.320 0.000 0.000 0.212 101 A C 1.907 179.333 177.584 -0.264 0.000 1.178 101 A CA 1.775 53.708 52.037 -0.174 0.000 0.734 101 A CB -0.783 18.170 19.000 -0.078 0.000 0.774 101 A HN 0.893 nan 8.150 nan 0.000 0.481 102 Q N -0.250 119.445 119.800 -0.175 0.000 2.226 102 Q HA 0.161 4.501 4.340 0.000 0.000 0.199 102 Q C 1.446 177.341 176.000 -0.175 0.000 0.945 102 Q CA 1.038 56.751 55.803 -0.150 0.000 0.861 102 Q CB -0.411 28.274 28.738 -0.088 0.000 0.953 102 Q HN 0.540 nan 8.270 nan 0.000 0.490 103 L N 1.174 122.294 121.223 -0.171 0.000 2.610 103 L HA 0.056 4.396 4.340 0.000 0.000 0.232 103 L C 1.656 178.384 176.870 -0.237 0.000 1.149 103 L CA 0.657 55.400 54.840 -0.162 0.000 0.872 103 L CB -0.246 41.739 42.059 -0.123 0.000 0.992 103 L HN 0.265 nan 8.230 nan 0.000 0.447 104 R N -0.505 119.773 120.500 -0.369 0.000 2.210 104 R HA 0.031 4.371 4.340 0.000 0.000 0.203 104 R C 1.828 177.911 176.300 -0.362 0.000 1.010 104 R CA 0.460 56.243 56.100 -0.527 0.000 1.008 104 R CB -0.612 29.066 30.300 -1.037 0.000 0.923 104 R HN 0.172 nan 8.270 nan 0.000 0.469 105 L N 0.910 121.918 121.223 -0.357 0.000 1.994 105 L HA -0.096 4.244 4.340 0.000 0.000 0.208 105 L C 2.738 179.232 176.870 -0.628 0.000 1.071 105 L CA 1.658 56.194 54.840 -0.506 0.000 0.745 105 L CB -0.718 41.154 42.059 -0.312 0.000 0.892 105 L HN 0.395 nan 8.230 nan 0.000 0.431 106 A N 0.425 123.108 122.820 -0.229 0.000 1.859 106 A HA -0.157 4.164 4.320 0.000 0.000 0.217 106 A C 0.032 177.590 177.584 -0.043 0.000 1.198 106 A CA 2.091 54.110 52.037 -0.030 0.000 0.629 106 A CB -2.007 17.008 19.000 0.025 0.000 0.830 106 A HN 0.294 nan 8.150 nan 0.000 0.446 107 P HA -0.119 nan 4.420 nan 0.000 0.218 107 P C 1.650 178.932 177.300 -0.031 0.000 1.149 107 P CA 0.906 63.994 63.100 -0.020 0.000 0.817 107 P CB -0.136 31.558 31.700 -0.010 0.000 0.785 108 L N -1.193 119.991 121.223 -0.064 0.000 2.042 108 L HA -0.195 4.145 4.340 0.000 0.000 0.210 108 L C 2.295 179.090 176.870 -0.124 0.000 1.076 108 L CA 1.850 56.587 54.840 -0.172 0.000 0.749 108 L CB -1.437 40.491 42.059 -0.219 0.000 0.893 108 L HN -0.023 nan 8.230 nan 0.000 0.432 109 Y N -0.560 119.753 120.300 0.021 0.000 2.181 109 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 109 Y C 2.581 178.515 175.900 0.056 0.000 1.146 109 Y CA 0.632 58.757 58.100 0.042 0.000 1.164 109 Y CB -0.709 37.775 38.460 0.039 0.000 0.982 109 Y HN 0.360 nan 8.280 nan 0.000 0.515 110 A N 0.581 123.511 122.820 0.182 0.000 1.873 110 A HA -0.295 4.025 4.320 0.000 0.000 0.218 110 A C 2.431 180.084 177.584 0.115 0.000 1.193 110 A CA 2.573 54.689 52.037 0.132 0.000 0.629 110 A CB -1.295 17.761 19.000 0.093 0.000 0.826 110 A HN 0.528 nan 8.150 nan 0.000 0.447 111 S N 0.106 115.824 115.700 0.030 0.000 2.382 111 S HA 0.033 4.503 4.470 0.000 0.000 0.228 111 S C 2.086 176.781 174.600 0.159 0.000 1.027 111 S CA 1.430 59.634 58.200 0.007 0.000 0.991 111 S CB -0.739 62.275 63.200 -0.309 0.000 0.823 111 S HN 0.990 nan 8.310 nan 0.000 0.469 112 A N 2.516 125.408 122.820 0.121 0.000 1.902 112 A HA -0.050 4.270 4.320 0.000 0.000 0.217 112 A C 2.421 180.205 177.584 0.334 0.000 1.181 112 A CA 1.346 53.498 52.037 0.191 0.000 0.623 112 A CB -0.594 18.569 19.000 0.271 0.000 0.818 112 A HN 0.590 nan 8.150 nan 0.000 0.443 113 R N -0.568 120.116 120.500 0.305 0.000 2.062 113 R HA -0.061 4.279 4.340 0.000 0.000 0.231 113 R C 2.567 179.021 176.300 0.257 0.000 1.136 113 R CA 1.215 57.490 56.100 0.292 0.000 0.948 113 R CB -0.575 29.840 30.300 0.192 0.000 0.845 113 R HN 0.492 nan 8.270 nan 0.000 0.430 114 A N 1.454 124.409 122.820 0.225 0.000 1.892 114 A HA -0.203 4.117 4.320 0.000 0.000 0.218 114 A C 2.130 179.827 177.584 0.188 0.000 1.188 114 A CA 1.410 53.578 52.037 0.218 0.000 0.631 114 A CB -0.561 18.604 19.000 0.275 0.000 0.822 114 A HN 0.251 nan 8.150 nan 0.000 0.447 115 L N -1.934 119.393 121.223 0.174 0.000 2.093 115 L HA -0.050 4.290 4.340 0.000 0.000 0.208 115 L C 2.172 179.017 176.870 -0.042 0.000 1.085 115 L CA 1.639 56.471 54.840 -0.013 0.000 0.755 115 L CB -0.591 41.406 42.059 -0.103 0.000 0.904 115 L HN 0.595 nan 8.230 nan 0.000 0.435 116 W N -1.306 120.028 121.300 0.056 0.000 2.388 116 W HA -0.197 4.463 4.660 0.000 0.000 0.294 116 W C 2.351 178.870 176.519 -0.001 0.000 1.212 116 W CA 0.576 57.938 57.345 0.028 0.000 1.271 116 W CB -0.218 29.262 29.460 0.033 0.000 1.126 116 W HN 0.176 nan 8.180 nan 0.000 0.535 117 L N 0.342 121.710 121.223 0.241 0.000 1.989 117 L HA -0.206 4.134 4.340 0.000 0.000 0.211 117 L C 2.173 179.063 176.870 0.033 0.000 1.071 117 L CA 1.862 56.768 54.840 0.109 0.000 0.749 117 L CB -1.358 40.754 42.059 0.088 0.000 0.890 117 L HN 0.020 nan 8.230 nan 0.000 0.431 118 L N -1.677 119.563 121.223 0.028 0.000 2.013 118 L HA -0.288 4.052 4.340 0.000 0.000 0.212 118 L C 2.434 179.283 176.870 -0.036 0.000 1.073 118 L CA 1.440 56.266 54.840 -0.023 0.000 0.753 118 L CB -0.598 41.441 42.059 -0.034 0.000 0.890 118 L HN 0.139 nan 8.230 nan 0.000 0.432 119 V N -0.286 119.624 119.914 -0.006 0.000 2.343 119 V HA -0.321 3.799 4.120 0.000 0.000 0.247 119 V C 2.674 178.791 176.094 0.038 0.000 1.051 119 V CA 1.813 64.120 62.300 0.011 0.000 1.036 119 V CB -0.914 30.936 31.823 0.045 0.000 0.654 119 V HN 0.521 nan 8.190 nan 0.000 0.451 120 A N -0.111 122.745 122.820 0.060 0.000 1.877 120 A HA -0.140 4.180 4.320 0.000 0.000 0.216 120 A C 2.204 179.720 177.584 -0.113 0.000 1.186 120 A CA 1.791 53.832 52.037 0.007 0.000 0.620 120 A CB -0.508 18.499 19.000 0.012 0.000 0.822 120 A HN 0.499 nan 8.150 nan 0.000 0.443 121 L N -0.690 120.396 121.223 -0.228 0.000 1.994 121 L HA -0.214 4.126 4.340 0.000 0.000 0.208 121 L C 3.119 179.861 176.870 -0.213 0.000 1.071 121 L CA 1.260 55.789 54.840 -0.519 0.000 0.745 121 L CB -0.809 40.874 42.059 -0.627 0.000 0.892 121 L HN 0.420 nan 8.230 nan 0.000 0.431 122 A N 0.130 122.908 122.820 -0.070 0.000 1.948 122 A HA -0.240 4.080 4.320 0.000 0.000 0.220 122 A C 2.517 180.112 177.584 0.019 0.000 1.177 122 A CA 2.069 54.115 52.037 0.016 0.000 0.636 122 A CB -0.736 18.254 19.000 -0.017 0.000 0.815 122 A HN 0.460 nan 8.150 nan 0.000 0.449 123 A N -0.385 122.436 122.820 0.003 0.000 1.873 123 A HA 0.026 4.346 4.320 0.000 0.000 0.215 123 A C 2.176 179.802 177.584 0.071 0.000 1.186 123 A CA 1.425 53.476 52.037 0.024 0.000 0.616 123 A CB -0.583 18.433 19.000 0.025 0.000 0.823 123 A HN 0.469 nan 8.150 nan 0.000 0.442 124 L N -0.553 120.713 121.223 0.072 0.000 1.994 124 L HA -0.115 4.226 4.340 0.000 0.000 0.208 124 L C 2.879 179.908 176.870 0.264 0.000 1.071 124 L CA 1.230 56.161 54.840 0.151 0.000 0.745 124 L CB -1.025 41.121 42.059 0.145 0.000 0.892 124 L HN 0.464 nan 8.230 nan 0.000 0.431 125 G N 0.053 109.067 108.800 0.357 0.000 2.469 125 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 125 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 125 G C 1.642 176.777 174.900 0.393 0.000 1.136 125 G CA 0.820 46.186 45.100 0.443 0.000 0.759 125 G HN 0.243 nan 8.290 nan 0.000 0.562 126 L N -0.419 120.959 121.223 0.258 0.000 2.131 126 L HA 0.143 4.483 4.340 0.000 0.000 0.206 126 L C 2.868 179.970 176.870 0.387 0.000 1.087 126 L CA 0.189 55.183 54.840 0.258 0.000 0.767 126 L CB -0.247 41.846 42.059 0.056 0.000 0.917 126 L HN 0.183 nan 8.230 nan 0.000 0.441 127 L N -0.333 121.047 121.223 0.261 0.000 2.017 127 L HA -0.197 4.143 4.340 0.000 0.000 0.208 127 L C 2.851 179.870 176.870 0.248 0.000 1.073 127 L CA 1.277 56.258 54.840 0.234 0.000 0.745 127 L CB -0.629 41.521 42.059 0.151 0.000 0.894 127 L HN 0.252 nan 8.230 nan 0.000 0.432 128 A N -0.813 122.150 122.820 0.238 0.000 1.978 128 A HA -0.311 4.009 4.320 0.000 0.000 0.220 128 A C 2.024 179.717 177.584 0.182 0.000 1.170 128 A CA 2.092 54.243 52.037 0.191 0.000 0.636 128 A CB -0.803 18.311 19.000 0.190 0.000 0.810 128 A HN 0.587 nan 8.150 nan 0.000 0.448 129 H N -2.363 116.803 119.070 0.160 0.000 2.343 129 H HA 0.029 4.585 4.556 0.000 0.000 0.303 129 H C 1.583 176.878 175.328 -0.056 0.000 1.068 129 H CA 1.969 58.046 56.048 0.047 0.000 1.359 129 H CB -0.153 29.664 29.762 0.092 0.000 1.402 129 H HN 0.435 nan 8.280 nan 0.000 0.515 130 F N -0.863 119.218 119.950 0.218 0.000 2.317 130 F HA 0.008 4.535 4.527 0.000 0.000 0.293 130 F C 2.185 178.016 175.800 0.052 0.000 1.085 130 F CA 0.288 58.369 58.000 0.135 0.000 1.390 130 F CB -0.264 38.830 39.000 0.158 0.000 1.077 130 F HN 0.162 nan 8.300 nan 0.000 0.517 131 L N 1.535 122.898 121.223 0.234 0.000 2.012 131 L HA -0.130 4.210 4.340 0.000 0.000 0.210 131 L C -0.510 176.407 176.870 0.079 0.000 1.073 131 L CA 2.114 57.038 54.840 0.139 0.000 0.748 131 L CB -1.688 40.439 42.059 0.114 0.000 0.891 131 L HN -0.086 nan 8.230 nan 0.000 0.431 132 P HA -0.219 nan 4.420 nan 0.000 0.214 132 P C 1.476 178.775 177.300 -0.001 0.000 1.163 132 P CA 2.278 65.383 63.100 0.008 0.000 0.883 132 P CB -0.244 31.442 31.700 -0.022 0.000 0.788 133 A N 0.300 123.104 122.820 -0.026 0.000 1.948 133 A HA -0.145 4.175 4.320 0.000 0.000 0.220 133 A C 2.480 180.082 177.584 0.030 0.000 1.177 133 A CA 2.519 54.544 52.037 -0.020 0.000 0.636 133 A CB -1.528 17.434 19.000 -0.063 0.000 0.815 133 A HN 0.276 nan 8.150 nan 0.000 0.449 134 A N -0.778 122.082 122.820 0.067 0.000 1.854 134 A HA 0.091 4.411 4.320 0.000 0.000 0.214 134 A C 1.947 179.559 177.584 0.047 0.000 1.192 134 A CA 1.538 53.620 52.037 0.075 0.000 0.611 134 A CB -0.574 18.488 19.000 0.103 0.000 0.832 134 A HN 0.382 nan 8.150 nan 0.000 0.442 135 L N 0.068 121.316 121.223 0.041 0.000 2.131 135 L HA -0.121 4.219 4.340 0.000 0.000 0.210 135 L C 2.583 179.465 176.870 0.020 0.000 1.092 135 L CA 1.727 56.584 54.840 0.029 0.000 0.759 135 L CB -0.891 41.184 42.059 0.028 0.000 0.903 135 L HN 0.452 nan 8.230 nan 0.000 0.435 136 R N 0.056 120.565 120.500 0.016 0.000 2.073 136 R HA -0.136 4.204 4.340 0.000 0.000 0.234 136 R C 2.071 178.378 176.300 0.012 0.000 1.134 136 R CA 1.667 57.772 56.100 0.009 0.000 0.952 136 R CB -0.296 30.004 30.300 0.000 0.000 0.850 136 R HN 0.326 nan 8.270 nan 0.000 0.433 137 A N 0.675 123.505 122.820 0.017 0.000 1.969 137 A HA -0.013 4.307 4.320 0.000 0.000 0.218 137 A C 2.359 179.954 177.584 0.018 0.000 1.169 137 A CA 1.554 53.602 52.037 0.019 0.000 0.635 137 A CB -0.525 18.491 19.000 0.027 0.000 0.810 137 A HN 0.534 nan 8.150 nan 0.000 0.445 138 A N -0.042 122.791 122.820 0.020 0.000 1.858 138 A HA -0.033 4.287 4.320 0.000 0.000 0.216 138 A C 2.138 179.730 177.584 0.014 0.000 1.190 138 A CA 1.439 53.486 52.037 0.018 0.000 0.617 138 A CB -0.597 18.415 19.000 0.020 0.000 0.827 138 A HN 0.446 nan 8.150 nan 0.000 0.443 139 L N -0.462 120.768 121.223 0.012 0.000 2.083 139 L HA -0.157 4.183 4.340 0.000 0.000 0.209 139 L C 2.519 179.394 176.870 0.008 0.000 1.083 139 L CA 0.945 55.790 54.840 0.009 0.000 0.752 139 L CB -0.608 41.456 42.059 0.008 0.000 0.899 139 L HN 0.396 nan 8.230 nan 0.000 0.433 140 L N -0.328 120.900 121.223 0.008 0.000 2.127 140 L HA -0.185 4.156 4.340 0.000 0.000 0.211 140 L C 2.569 179.444 176.870 0.007 0.000 1.089 140 L CA 1.341 56.185 54.840 0.007 0.000 0.757 140 L CB -1.032 41.031 42.059 0.007 0.000 0.899 140 L HN 0.345 nan 8.230 nan 0.000 0.434 141 G N -0.413 108.392 108.800 0.009 0.000 2.422 141 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 141 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 141 G C 1.910 176.815 174.900 0.007 0.000 1.140 141 G CA 0.907 46.012 45.100 0.008 0.000 0.775 141 G HN 0.421 nan 8.290 nan 0.000 0.545 142 R N -0.312 120.192 120.500 0.007 0.000 2.240 142 R HA 0.558 4.898 4.340 0.000 0.000 0.203 142 R C 2.632 178.935 176.300 0.005 0.000 1.011 142 R CA 1.427 57.530 56.100 0.006 0.000 1.007 142 R CB -1.373 28.930 30.300 0.006 0.000 0.911 142 R HN 0.702 nan 8.270 nan 0.000 0.468 143 L N -0.508 120.718 121.223 0.005 0.000 2.249 143 L HA 0.326 4.666 4.340 0.000 0.000 0.207 143 L C 2.881 179.753 176.870 0.004 0.000 1.090 143 L CA 1.792 56.634 54.840 0.004 0.000 0.802 143 L CB -1.783 40.278 42.059 0.004 0.000 0.947 143 L HN 0.652 nan 8.230 nan 0.000 0.453 144 R N 0.180 120.683 120.500 0.004 0.000 2.120 144 R HA -0.060 4.280 4.340 0.000 0.000 0.234 144 R C 2.377 178.680 176.300 0.004 0.000 1.123 144 R CA 2.839 58.941 56.100 0.004 0.000 0.975 144 R CB -2.098 28.205 30.300 0.005 0.000 0.866 144 R HN 0.831 nan 8.270 nan 0.000 0.446 145 T N 0.650 115.206 114.554 0.004 0.000 2.770 145 T HA 0.126 4.476 4.350 0.000 0.000 0.263 145 T C 2.210 176.911 174.700 0.003 0.000 1.039 145 T CA 1.375 63.477 62.100 0.004 0.000 1.142 145 T CB -0.186 68.684 68.868 0.004 0.000 0.868 145 T HN 0.309 nan 8.240 nan 0.000 0.435 146 L N 0.455 121.680 121.223 0.003 0.000 2.131 146 L HA 0.165 4.505 4.340 0.000 0.000 0.210 146 L C 1.733 178.604 176.870 0.002 0.000 1.092 146 L CA 0.708 55.550 54.840 0.003 0.000 0.759 146 L CB -0.705 41.355 42.059 0.003 0.000 0.903 146 L HN 0.540 nan 8.230 nan 0.000 0.435 147 L N 0.000 121.224 121.223 0.002 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.841 54.840 0.002 0.000 0.813 147 L CB 0.000 42.060 42.059 0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502