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 2xcc_1_B DATA FIRST_RESID 25 DATA SEQUENCE LAMLRGLSED TLEQLYALGF NQYQAGKWDD AQKIFQALCM LDHYDARYFL DATA SEQUENCE GLGACRQSLG LYEQALQSYS YGALMDINEP RFPFHAAECH LQLGDLDGAE DATA SEQUENCE SGFYSARALA AAQPAHEALA ARAGAMLEAV TA 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.866 176.870 -0.006 0.000 1.165 25 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 25 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 26 A N 3.379 126.192 122.820 -0.012 0.000 2.446 26 A HA -0.253 4.067 4.320 0.000 0.000 0.293 26 A C 1.589 179.166 177.584 -0.012 0.000 1.447 26 A CA 1.338 53.365 52.037 -0.017 0.000 0.807 26 A CB -1.162 17.822 19.000 -0.026 0.000 1.038 26 A HN 1.305 nan 8.150 nan 0.000 0.396 27 M N -1.683 117.913 119.600 -0.007 0.000 2.668 27 M HA -0.171 4.309 4.480 0.000 0.000 0.247 27 M C 0.746 177.043 176.300 -0.005 0.000 1.100 27 M CA 2.109 57.407 55.300 -0.003 0.000 1.022 27 M CB -1.398 31.200 32.600 -0.003 0.000 1.328 27 M HN 0.662 nan 8.290 nan 0.000 0.479 28 L N 1.542 122.758 121.223 -0.011 0.000 2.869 28 L HA 0.126 4.466 4.340 0.000 0.000 0.259 28 L C 0.617 177.480 176.870 -0.012 0.000 1.162 28 L CA 0.340 55.171 54.840 -0.015 0.000 0.975 28 L CB -0.773 41.271 42.059 -0.025 0.000 1.217 28 L HN 0.356 nan 8.230 nan 0.000 0.418 29 R N -0.707 119.791 120.500 -0.003 0.000 2.774 29 R HA 0.418 4.759 4.340 0.000 0.000 0.269 29 R C 1.139 177.442 176.300 0.005 0.000 1.068 29 R CA 0.227 56.330 56.100 0.005 0.000 1.180 29 R CB -0.128 30.182 30.300 0.016 0.000 1.077 29 R HN 0.284 nan 8.270 nan 0.000 0.513 30 G N 0.391 109.197 108.800 0.010 0.000 2.143 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 30 G C 0.133 175.034 174.900 0.001 0.000 0.981 30 G CA -0.250 44.856 45.100 0.011 0.000 0.665 30 G HN 0.384 nan 8.290 nan 0.000 0.528 31 L N 1.647 122.866 121.223 -0.007 0.000 2.456 31 L HA 0.406 4.747 4.340 0.000 0.000 0.272 31 L C 1.670 178.533 176.870 -0.011 0.000 1.189 31 L CA 0.312 55.146 54.840 -0.010 0.000 0.846 31 L CB 0.886 42.936 42.059 -0.015 0.000 1.111 31 L HN 0.495 nan 8.230 nan 0.000 0.475 32 S N 1.580 117.277 115.700 -0.005 0.000 2.589 32 S HA -0.001 4.469 4.470 0.000 0.000 0.265 32 S C 1.204 175.802 174.600 -0.003 0.000 1.342 32 S CA -0.309 57.890 58.200 -0.003 0.000 1.005 32 S CB 1.018 64.220 63.200 0.003 0.000 0.909 32 S HN 0.720 nan 8.310 nan 0.000 0.555 33 E N 1.545 121.744 120.200 -0.003 0.000 2.118 33 E HA -0.257 4.093 4.350 0.000 0.000 0.195 33 E C 1.285 177.896 176.600 0.019 0.000 0.992 33 E CA 2.036 58.438 56.400 0.004 0.000 0.804 33 E CB -1.128 28.575 29.700 0.005 0.000 0.741 33 E HN 0.857 nan 8.360 nan 0.000 0.458 34 D N 0.476 120.885 120.400 0.016 0.000 2.144 34 D HA -0.095 4.545 4.640 0.000 0.000 0.199 34 D C 1.621 177.936 176.300 0.026 0.000 0.984 34 D CA 2.212 56.225 54.000 0.021 0.000 0.834 34 D CB -0.041 40.767 40.800 0.015 0.000 0.955 34 D HN 0.218 nan 8.370 nan 0.000 0.465 35 T N -0.145 114.420 114.554 0.018 0.000 2.812 35 T HA -0.006 4.344 4.350 0.000 0.000 0.264 35 T C 2.050 176.764 174.700 0.023 0.000 1.042 35 T CA 0.555 62.663 62.100 0.014 0.000 1.140 35 T CB -0.206 68.663 68.868 0.002 0.000 0.870 35 T HN 0.119 nan 8.240 nan 0.000 0.445 36 L N 0.907 122.146 121.223 0.027 0.000 2.012 36 L HA -0.129 4.212 4.340 0.000 0.000 0.210 36 L C 2.799 179.738 176.870 0.114 0.000 1.073 36 L CA 1.339 56.206 54.840 0.044 0.000 0.748 36 L CB -0.521 41.567 42.059 0.049 0.000 0.891 36 L HN 0.194 nan 8.230 nan 0.000 0.431 37 E N 0.183 120.456 120.200 0.121 0.000 2.097 37 E HA -0.302 4.049 4.350 0.000 0.000 0.196 37 E C 2.111 178.819 176.600 0.180 0.000 1.000 37 E CA 1.631 58.128 56.400 0.163 0.000 0.804 37 E CB -0.105 29.651 29.700 0.095 0.000 0.740 37 E HN 0.286 nan 8.360 nan 0.000 0.454 38 Q N -0.559 119.301 119.800 0.100 0.000 2.245 38 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 38 Q C 1.962 177.994 176.000 0.053 0.000 0.955 38 Q CA 0.711 56.556 55.803 0.072 0.000 0.870 38 Q CB -0.363 28.396 28.738 0.035 0.000 0.945 38 Q HN 0.399 nan 8.270 nan 0.000 0.461 39 L N -0.208 121.041 121.223 0.045 0.000 2.093 39 L HA -0.106 4.234 4.340 0.000 0.000 0.208 39 L C 2.028 178.906 176.870 0.013 0.000 1.085 39 L CA 1.749 56.587 54.840 -0.004 0.000 0.755 39 L CB -0.790 41.250 42.059 -0.032 0.000 0.904 39 L HN 0.392 nan 8.230 nan 0.000 0.435 40 Y N 0.112 120.433 120.300 0.034 0.000 2.145 40 Y HA -0.203 4.344 4.550 -0.005 0.000 0.286 40 Y C 2.381 178.407 175.900 0.210 0.000 1.145 40 Y CA 1.878 60.070 58.100 0.154 0.000 1.148 40 Y CB -0.610 38.013 38.460 0.271 0.000 0.981 40 Y HN 0.194 nan 8.280 nan 0.000 0.507 41 A N 0.687 123.549 122.820 0.070 0.000 1.978 41 A HA -0.202 4.118 4.320 0.000 0.000 0.220 41 A C 2.360 179.930 177.584 -0.023 0.000 1.170 41 A CA 1.754 53.781 52.037 -0.016 0.000 0.636 41 A CB -1.247 17.779 19.000 0.043 0.000 0.810 41 A HN 0.699 nan 8.150 nan 0.000 0.448 42 L N -0.610 120.586 121.223 -0.045 0.000 2.027 42 L HA -0.047 4.294 4.340 0.000 0.000 0.206 42 L C 2.511 179.305 176.870 -0.126 0.000 1.074 42 L CA 1.712 56.515 54.840 -0.062 0.000 0.745 42 L CB -0.762 41.255 42.059 -0.070 0.000 0.898 42 L HN 0.374 nan 8.230 nan 0.000 0.433 43 G N -0.413 108.222 108.800 -0.275 0.000 2.513 43 G HA2 -0.399 3.561 3.960 0.000 0.000 0.219 43 G HA3 -0.399 3.561 3.960 0.000 0.000 0.219 43 G C 1.480 176.243 174.900 -0.229 0.000 1.160 43 G CA 1.158 45.915 45.100 -0.571 0.000 0.767 43 G HN 0.503 nan 8.290 nan 0.000 0.571 44 F N 2.448 122.281 119.950 -0.195 0.000 2.069 44 F HA -0.193 4.340 4.527 0.010 0.000 0.298 44 F C 2.618 178.480 175.800 0.103 0.000 1.113 44 F CA 2.062 60.083 58.000 0.035 0.000 1.214 44 F CB -0.042 38.866 39.000 -0.153 0.000 0.978 44 F HN 0.118 nan 8.300 nan 0.000 0.474 45 N N 0.016 118.906 118.700 0.316 0.000 2.188 45 N HA -0.167 4.573 4.740 0.000 0.000 0.184 45 N C 1.690 177.232 175.510 0.054 0.000 1.018 45 N CA 1.052 54.219 53.050 0.196 0.000 0.858 45 N CB -0.674 37.887 38.487 0.125 0.000 0.989 45 N HN 0.400 nan 8.380 nan 0.000 0.426 46 Q N 0.560 120.364 119.800 0.007 0.000 2.096 46 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 46 Q C 1.927 177.930 176.000 0.006 0.000 0.982 46 Q CA 1.051 56.831 55.803 -0.039 0.000 0.850 46 Q CB -0.831 27.855 28.738 -0.086 0.000 0.901 46 Q HN 0.525 nan 8.270 nan 0.000 0.422 47 Y N 1.901 122.196 120.300 -0.009 0.000 2.049 47 Y HA -0.288 4.260 4.550 -0.003 0.000 0.277 47 Y C 2.305 178.236 175.900 0.053 0.000 1.143 47 Y CA 1.995 60.167 58.100 0.120 0.000 1.115 47 Y CB -0.397 38.131 38.460 0.113 0.000 0.975 47 Y HN 0.052 nan 8.280 nan 0.000 0.487 48 Q N 0.480 120.182 119.800 -0.164 0.000 2.156 48 Q HA -0.222 4.118 4.340 0.000 0.000 0.211 48 Q C 2.178 178.055 176.000 -0.205 0.000 0.995 48 Q CA 2.001 57.684 55.803 -0.200 0.000 0.877 48 Q CB -1.144 27.591 28.738 -0.004 0.000 0.920 48 Q HN 0.624 nan 8.270 nan 0.000 0.416 49 A N -1.376 121.339 122.820 -0.175 0.000 2.278 49 A HA 0.410 4.730 4.320 0.000 0.000 0.212 49 A C 1.339 178.714 177.584 -0.348 0.000 1.213 49 A CA 0.887 52.807 52.037 -0.195 0.000 0.840 49 A CB -0.342 18.579 19.000 -0.130 0.000 0.866 49 A HN 0.438 nan 8.150 nan 0.000 0.489 50 G N -2.144 106.333 108.800 -0.538 0.000 2.148 50 G HA2 -0.060 3.900 3.960 0.000 0.000 0.254 50 G HA3 -0.060 3.900 3.960 0.000 0.000 0.254 50 G C 0.437 174.695 174.900 -1.070 0.000 0.981 50 G CA 0.858 45.269 45.100 -1.148 0.000 0.670 50 G HN 1.442 nan 8.290 nan 0.000 0.528 51 K N 0.112 120.204 120.400 -0.513 0.000 2.180 51 K HA 0.516 4.837 4.320 0.000 0.000 0.250 51 K C 1.014 177.567 176.600 -0.079 0.000 1.135 51 K CA 0.012 56.130 56.287 -0.281 0.000 1.037 51 K CB -0.431 31.968 32.500 -0.168 0.000 1.624 51 K HN 0.423 nan 8.250 nan 0.000 0.382 52 W N 0.248 121.536 121.300 -0.020 0.000 2.526 52 W HA -0.026 4.634 4.660 -0.001 0.000 0.294 52 W C 1.209 177.739 176.519 0.018 0.000 1.181 52 W CA 0.532 57.898 57.345 0.035 0.000 1.373 52 W CB -0.220 29.267 29.460 0.044 0.000 1.112 52 W HN 0.676 nan 8.180 nan 0.000 0.545 53 D N 0.661 121.196 120.400 0.225 0.000 2.116 53 D HA -0.181 4.459 4.640 0.000 0.000 0.193 53 D C 1.417 177.744 176.300 0.045 0.000 0.998 53 D CA 1.787 55.852 54.000 0.109 0.000 0.836 53 D CB -0.341 40.500 40.800 0.068 0.000 0.951 53 D HN 0.047 nan 8.370 nan 0.000 0.449 54 D N 0.211 120.620 120.400 0.014 0.000 2.097 54 D HA -0.079 4.562 4.640 0.000 0.000 0.195 54 D C 2.018 178.260 176.300 -0.096 0.000 0.989 54 D CA 1.277 55.249 54.000 -0.046 0.000 0.827 54 D CB -0.337 40.425 40.800 -0.064 0.000 0.966 54 D HN 0.128 nan 8.370 nan 0.000 0.456 55 A N 0.716 123.500 122.820 -0.061 0.000 1.933 55 A HA -0.249 4.071 4.320 0.000 0.000 0.218 55 A C 2.128 179.555 177.584 -0.262 0.000 1.175 55 A CA 2.027 53.933 52.037 -0.219 0.000 0.628 55 A CB -0.787 18.228 19.000 0.024 0.000 0.814 55 A HN 0.321 nan 8.150 nan 0.000 0.444 56 Q N 0.029 119.841 119.800 0.021 0.000 2.077 56 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 56 Q C 1.959 177.949 176.000 -0.017 0.000 0.989 56 Q CA 2.244 58.095 55.803 0.080 0.000 0.853 56 Q CB -0.218 28.569 28.738 0.082 0.000 0.907 56 Q HN 0.658 nan 8.270 nan 0.000 0.418 57 K N 0.004 120.365 120.400 -0.065 0.000 2.057 57 K HA -0.140 4.181 4.320 0.000 0.000 0.207 57 K C 2.141 178.657 176.600 -0.141 0.000 1.049 57 K CA 1.412 57.649 56.287 -0.083 0.000 0.931 57 K CB -0.129 32.327 32.500 -0.073 0.000 0.714 57 K HN 0.324 nan 8.250 nan 0.000 0.440 58 I N 0.614 121.036 120.570 -0.247 0.000 2.163 58 I HA -0.249 3.921 4.170 0.000 0.000 0.243 58 I C 2.214 178.151 176.117 -0.299 0.000 1.085 58 I CA 1.649 62.753 61.300 -0.328 0.000 1.347 58 I CB -1.273 36.426 38.000 -0.501 0.000 1.044 58 I HN 0.004 nan 8.210 nan 0.000 0.408 59 F N 1.096 120.975 119.950 -0.119 0.000 2.146 59 F HA -0.152 4.374 4.527 -0.003 0.000 0.298 59 F C 2.824 178.499 175.800 -0.209 0.000 1.096 59 F CA 1.098 59.005 58.000 -0.155 0.000 1.275 59 F CB -1.184 37.759 39.000 -0.095 0.000 1.008 59 F HN 0.153 nan 8.300 nan 0.000 0.480 60 Q N 0.099 119.901 119.800 0.003 0.000 2.050 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 60 Q C 2.443 178.384 176.000 -0.098 0.000 0.980 60 Q CA 1.679 57.445 55.803 -0.063 0.000 0.840 60 Q CB -0.301 28.411 28.738 -0.043 0.000 0.898 60 Q HN 0.365 nan 8.270 nan 0.000 0.424 61 A N 0.729 123.486 122.820 -0.105 0.000 1.873 61 A HA -0.224 4.096 4.320 0.000 0.000 0.218 61 A C 2.046 179.538 177.584 -0.154 0.000 1.193 61 A CA 1.559 53.529 52.037 -0.113 0.000 0.629 61 A CB -0.997 17.935 19.000 -0.114 0.000 0.826 61 A HN 0.443 nan 8.150 nan 0.000 0.447 62 L N -0.728 120.349 121.223 -0.242 0.000 2.081 62 L HA -0.299 4.042 4.340 0.000 0.000 0.212 62 L C 2.652 179.308 176.870 -0.358 0.000 1.080 62 L CA 1.444 56.011 54.840 -0.454 0.000 0.754 62 L CB -0.721 40.817 42.059 -0.868 0.000 0.893 62 L HN 0.520 nan 8.230 nan 0.000 0.433 63 C N -1.131 118.020 119.300 -0.248 0.000 2.432 63 C HA -0.131 4.329 4.460 0.000 0.000 0.280 63 C C 2.671 177.653 174.990 -0.014 0.000 1.353 63 C CA 0.691 59.602 59.018 -0.178 0.000 1.766 63 C CB -0.537 26.931 27.740 -0.453 0.000 1.924 63 C HN 0.527 nan 8.230 nan 0.000 0.509 64 M N -1.027 118.548 119.600 -0.041 0.000 2.516 64 M HA 0.185 4.665 4.480 0.000 0.000 0.259 64 M C 1.644 177.958 176.300 0.024 0.000 1.146 64 M CA 0.889 56.190 55.300 0.002 0.000 1.122 64 M CB 0.162 32.747 32.600 -0.025 0.000 1.341 64 M HN 0.279 nan 8.290 nan 0.000 0.478 65 L N -1.214 120.008 121.223 -0.002 0.000 2.189 65 L HA 0.103 4.444 4.340 0.000 0.000 0.199 65 L C 0.804 177.710 176.870 0.060 0.000 1.074 65 L CA 0.271 55.117 54.840 0.009 0.000 0.783 65 L CB -0.124 41.912 42.059 -0.039 0.000 0.955 65 L HN 0.110 nan 8.230 nan 0.000 0.460 66 D N -1.659 118.792 120.400 0.084 0.000 2.332 66 D HA 0.135 4.776 4.640 0.000 0.000 0.252 66 D C -0.075 176.398 176.300 0.288 0.000 1.050 66 D CA -0.491 53.580 54.000 0.119 0.000 0.970 66 D CB 0.706 41.623 40.800 0.195 0.000 1.141 66 D HN -0.043 nan 8.370 nan 0.000 0.485 67 H N 0.344 119.535 119.070 0.202 0.000 2.935 67 H HA -0.038 4.520 4.556 0.002 0.000 0.376 67 H C -0.284 175.197 175.328 0.255 0.000 1.307 67 H CA 0.184 56.358 56.048 0.210 0.000 1.442 67 H CB -0.374 29.483 29.762 0.158 0.000 1.427 67 H HN 0.387 nan 8.280 nan 0.000 0.615 68 Y N 0.993 121.491 120.300 0.329 0.000 2.811 68 Y HA 0.024 4.576 4.550 0.003 0.000 0.334 68 Y C 0.188 176.161 175.900 0.123 0.000 1.247 68 Y CA 0.624 58.914 58.100 0.318 0.000 1.526 68 Y CB 0.337 38.945 38.460 0.246 0.000 1.284 68 Y HN 0.546 nan 8.280 nan 0.000 0.586 69 D N 4.183 124.067 120.400 -0.859 0.000 2.964 69 D HA 0.349 4.989 4.640 0.000 0.000 0.234 69 D C -0.064 175.622 176.300 -1.024 0.000 1.223 69 D CA 0.078 53.452 54.000 -1.043 0.000 0.889 69 D CB 2.179 42.073 40.800 -1.511 0.000 1.609 69 D HN 0.755 nan 8.370 nan 0.000 0.523 70 A N 3.923 126.356 122.820 -0.645 0.000 1.969 70 A HA -0.111 4.209 4.320 0.000 0.000 0.218 70 A C 1.887 179.470 177.584 -0.002 0.000 1.169 70 A CA 1.003 53.007 52.037 -0.056 0.000 0.635 70 A CB -0.133 18.946 19.000 0.132 0.000 0.810 70 A HN 0.648 nan 8.150 nan 0.000 0.445 71 R N -1.478 118.884 120.500 -0.230 0.000 2.193 71 R HA -0.120 4.220 4.340 0.000 0.000 0.229 71 R C 1.717 178.043 176.300 0.043 0.000 1.110 71 R CA 1.380 57.411 56.100 -0.116 0.000 0.988 71 R CB -0.374 29.745 30.300 -0.301 0.000 0.871 71 R HN 0.644 nan 8.270 nan 0.000 0.458 72 Y N -0.191 120.054 120.300 -0.092 0.000 2.092 72 Y HA -0.121 4.427 4.550 -0.003 0.000 0.282 72 Y C 2.048 177.766 175.900 -0.303 0.000 1.126 72 Y CA 0.423 58.422 58.100 -0.167 0.000 1.111 72 Y CB -1.191 37.111 38.460 -0.263 0.000 0.987 72 Y HN -0.109 nan 8.280 nan 0.000 0.489 73 F N -0.041 120.004 119.950 0.158 0.000 2.120 73 F HA -0.244 4.284 4.527 0.002 0.000 0.300 73 F C 2.405 178.267 175.800 0.103 0.000 1.095 73 F CA 1.281 59.363 58.000 0.137 0.000 1.249 73 F CB -1.351 37.810 39.000 0.268 0.000 0.995 73 F HN -0.028 nan 8.300 nan 0.000 0.480 74 L N -0.452 120.985 121.223 0.357 0.000 2.042 74 L HA -0.192 4.148 4.340 0.000 0.000 0.210 74 L C 2.776 179.531 176.870 -0.192 0.000 1.076 74 L CA 1.540 56.483 54.840 0.172 0.000 0.749 74 L CB -1.424 40.663 42.059 0.046 0.000 0.893 74 L HN 0.295 nan 8.230 nan 0.000 0.432 75 G N -0.304 108.163 108.800 -0.555 0.000 2.402 75 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 75 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 75 G C 1.540 175.987 174.900 -0.755 0.000 1.162 75 G CA 0.499 44.875 45.100 -1.207 0.000 0.777 75 G HN 0.164 nan 8.290 nan 0.000 0.539 76 L N 1.761 122.702 121.223 -0.471 0.000 1.970 76 L HA 0.082 4.422 4.340 0.000 0.000 0.212 76 L C 2.879 179.622 176.870 -0.213 0.000 1.071 76 L CA 2.510 57.284 54.840 -0.111 0.000 0.751 76 L CB -1.182 40.837 42.059 -0.067 0.000 0.889 76 L HN 0.192 nan 8.230 nan 0.000 0.432 77 G N -1.085 107.496 108.800 -0.364 0.000 2.505 77 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 77 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 77 G C 1.556 176.261 174.900 -0.326 0.000 1.145 77 G CA 1.129 45.806 45.100 -0.705 0.000 0.761 77 G HN 0.692 nan 8.290 nan 0.000 0.571 78 A N -0.663 122.008 122.820 -0.248 0.000 2.014 78 A HA 0.048 4.368 4.320 0.000 0.000 0.218 78 A C 2.534 179.978 177.584 -0.234 0.000 1.163 78 A CA 1.651 53.533 52.037 -0.257 0.000 0.652 78 A CB -0.642 17.997 19.000 -0.601 0.000 0.808 78 A HN 0.441 nan 8.150 nan 0.000 0.449 79 C N -1.208 117.981 119.300 -0.185 0.000 2.500 79 C HA 0.025 4.485 4.460 0.000 0.000 0.279 79 C C 2.767 177.658 174.990 -0.165 0.000 1.288 79 C CA 0.842 59.836 59.018 -0.039 0.000 1.710 79 C CB -1.211 26.628 27.740 0.165 0.000 2.052 79 C HN 0.635 nan 8.230 nan 0.000 0.488 80 R N 0.638 121.044 120.500 -0.157 0.000 2.105 80 R HA -0.160 4.181 4.340 0.000 0.000 0.239 80 R C 2.371 178.480 176.300 -0.318 0.000 1.135 80 R CA 1.350 57.330 56.100 -0.200 0.000 0.967 80 R CB -0.312 29.882 30.300 -0.176 0.000 0.861 80 R HN 0.658 nan 8.270 nan 0.000 0.442 81 Q N -0.224 119.417 119.800 -0.265 0.000 2.030 81 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 81 Q C 2.120 177.871 176.000 -0.415 0.000 0.986 81 Q CA 2.076 57.704 55.803 -0.291 0.000 0.843 81 Q CB -0.068 28.674 28.738 0.006 0.000 0.904 81 Q HN 0.307 nan 8.270 nan 0.000 0.420 82 S N 0.926 116.332 115.700 -0.489 0.000 2.447 82 S HA -0.051 4.419 4.470 0.000 0.000 0.233 82 S C 1.822 175.945 174.600 -0.795 0.000 1.006 82 S CA 0.684 58.370 58.200 -0.857 0.000 0.957 82 S CB -0.050 62.170 63.200 -1.632 0.000 0.773 82 S HN 0.248 nan 8.310 nan 0.000 0.507 83 L N 0.659 121.577 121.223 -0.509 0.000 2.554 83 L HA 0.184 4.524 4.340 0.000 0.000 0.226 83 L C 1.698 178.427 176.870 -0.235 0.000 1.137 83 L CA 0.469 55.170 54.840 -0.232 0.000 0.863 83 L CB -0.337 41.666 42.059 -0.093 0.000 0.985 83 L HN 0.497 nan 8.230 nan 0.000 0.451 84 G N 0.256 108.792 108.800 -0.439 0.000 2.141 84 G HA2 -0.271 3.690 3.960 0.000 0.000 0.242 84 G HA3 -0.271 3.690 3.960 0.000 0.000 0.242 84 G C 0.181 174.729 174.900 -0.587 0.000 0.982 84 G CA -0.279 44.495 45.100 -0.544 0.000 0.662 84 G HN 0.221 nan 8.290 nan 0.000 0.527 85 L N 1.022 121.933 121.223 -0.520 0.000 2.449 85 L HA 0.424 4.764 4.340 0.000 0.000 0.255 85 L C 1.533 178.221 176.870 -0.304 0.000 1.167 85 L CA -0.987 53.679 54.840 -0.289 0.000 1.090 85 L CB -0.189 41.770 42.059 -0.166 0.000 1.385 85 L HN 0.174 nan 8.230 nan 0.000 0.411 86 Y N -0.031 120.264 120.300 -0.008 0.000 2.286 86 Y HA -0.134 4.416 4.550 0.001 0.000 0.293 86 Y C 2.299 178.192 175.900 -0.011 0.000 1.124 86 Y CA 0.806 58.905 58.100 -0.002 0.000 1.178 86 Y CB 0.024 38.486 38.460 0.004 0.000 1.010 86 Y HN 0.470 nan 8.280 nan 0.000 0.536 87 E N 0.297 120.575 120.200 0.130 0.000 2.023 87 E HA -0.297 4.054 4.350 0.000 0.000 0.196 87 E C 2.111 178.723 176.600 0.021 0.000 1.003 87 E CA 1.714 58.153 56.400 0.064 0.000 0.809 87 E CB -0.216 29.514 29.700 0.051 0.000 0.755 87 E HN 0.588 nan 8.360 nan 0.000 0.449 88 Q N -0.219 119.576 119.800 -0.009 0.000 2.152 88 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 88 Q C 2.151 178.107 176.000 -0.074 0.000 0.985 88 Q CA 1.379 57.158 55.803 -0.039 0.000 0.863 88 Q CB -0.194 28.514 28.738 -0.050 0.000 0.904 88 Q HN 0.238 nan 8.270 nan 0.000 0.422 89 A N 0.703 123.470 122.820 -0.088 0.000 1.898 89 A HA -0.169 4.151 4.320 0.000 0.000 0.216 89 A C 2.024 179.527 177.584 -0.136 0.000 1.181 89 A CA 1.019 52.950 52.037 -0.176 0.000 0.620 89 A CB -0.564 18.410 19.000 -0.044 0.000 0.819 89 A HN 0.312 nan 8.150 nan 0.000 0.442 90 L N 0.170 121.412 121.223 0.031 0.000 2.012 90 L HA -0.242 4.098 4.340 0.000 0.000 0.210 90 L C 2.590 179.477 176.870 0.029 0.000 1.073 90 L CA 2.380 57.256 54.840 0.060 0.000 0.748 90 L CB -0.919 41.126 42.059 -0.023 0.000 0.891 90 L HN 0.539 nan 8.230 nan 0.000 0.431 91 Q N -1.230 118.569 119.800 -0.001 0.000 2.062 91 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 91 Q C 2.192 178.194 176.000 0.003 0.000 0.996 91 Q CA 2.220 58.026 55.803 0.006 0.000 0.859 91 Q CB -0.424 28.313 28.738 -0.001 0.000 0.920 91 Q HN 0.524 nan 8.270 nan 0.000 0.415 92 S N 0.138 115.805 115.700 -0.054 0.000 2.351 92 S HA -0.176 4.294 4.470 0.000 0.000 0.220 92 S C 1.800 176.364 174.600 -0.061 0.000 1.035 92 S CA 1.502 59.682 58.200 -0.034 0.000 1.031 92 S CB -0.439 62.656 63.200 -0.175 0.000 0.928 92 S HN 0.361 nan 8.310 nan 0.000 0.433 93 Y N 1.439 121.769 120.300 0.050 0.000 2.352 93 Y HA -0.005 4.545 4.550 -0.001 0.000 0.292 93 Y C 2.916 178.701 175.900 -0.191 0.000 1.136 93 Y CA 0.601 58.717 58.100 0.028 0.000 1.227 93 Y CB -0.832 37.740 38.460 0.186 0.000 0.991 93 Y HN 0.325 nan 8.280 nan 0.000 0.545 94 S N -0.965 114.753 115.700 0.031 0.000 2.406 94 S HA -0.217 4.254 4.470 0.000 0.000 0.228 94 S C 2.006 176.513 174.600 -0.155 0.000 1.020 94 S CA 0.689 58.865 58.200 -0.039 0.000 0.965 94 S CB -0.600 62.610 63.200 0.017 0.000 0.798 94 S HN 0.504 nan 8.310 nan 0.000 0.488 95 Y N 2.111 122.237 120.300 -0.291 0.000 2.184 95 Y HA 0.136 4.686 4.550 -0.001 0.000 0.290 95 Y C 2.421 177.923 175.900 -0.663 0.000 1.129 95 Y CA 1.313 59.170 58.100 -0.404 0.000 1.144 95 Y CB -1.100 37.122 38.460 -0.397 0.000 0.995 95 Y HN 0.279 nan 8.280 nan 0.000 0.513 96 G N 0.255 108.464 108.800 -0.984 0.000 2.599 96 G HA2 -0.400 3.560 3.960 0.000 0.000 0.219 96 G HA3 -0.400 3.560 3.960 0.000 0.000 0.219 96 G C 1.818 175.992 174.900 -1.211 0.000 1.193 96 G CA 1.554 45.527 45.100 -1.880 0.000 0.778 96 G HN 0.615 nan 8.290 nan 0.000 0.589 97 A N -0.248 122.120 122.820 -0.754 0.000 2.067 97 A HA 0.161 4.481 4.320 0.000 0.000 0.219 97 A C 2.301 179.745 177.584 -0.233 0.000 1.158 97 A CA 1.562 53.494 52.037 -0.175 0.000 0.661 97 A CB -0.262 18.727 19.000 -0.017 0.000 0.801 97 A HN 0.454 nan 8.150 nan 0.000 0.452 98 L N -1.527 119.466 121.223 -0.384 0.000 2.313 98 L HA 0.058 4.399 4.340 0.000 0.000 0.214 98 L C 1.898 178.517 176.870 -0.418 0.000 1.119 98 L CA 1.530 56.160 54.840 -0.349 0.000 0.809 98 L CB -0.188 41.647 42.059 -0.374 0.000 0.933 98 L HN 0.289 nan 8.230 nan 0.000 0.449 99 M N -2.262 116.987 119.600 -0.587 0.000 2.449 99 M HA 0.256 4.736 4.480 0.000 0.000 0.262 99 M C -0.061 175.959 176.300 -0.467 0.000 1.152 99 M CA 0.294 55.224 55.300 -0.616 0.000 1.104 99 M CB -0.060 31.949 32.600 -0.984 0.000 1.416 99 M HN 0.054 nan 8.290 nan 0.000 0.519 100 D N 1.755 121.971 120.400 -0.307 0.000 2.613 100 D HA 0.235 4.875 4.640 0.000 0.000 0.312 100 D C 1.331 177.657 176.300 0.044 0.000 1.202 100 D CA -0.065 53.892 54.000 -0.072 0.000 0.825 100 D CB 0.422 41.331 40.800 0.182 0.000 1.113 100 D HN 0.241 nan 8.370 nan 0.000 0.502 101 I N -0.360 120.198 120.570 -0.021 0.000 2.315 101 I HA -0.244 3.926 4.170 0.000 0.000 0.251 101 I C 1.078 177.215 176.117 0.035 0.000 1.125 101 I CA 1.331 62.634 61.300 0.005 0.000 1.392 101 I CB -0.271 37.717 38.000 -0.020 0.000 1.065 101 I HN 0.041 nan 8.210 nan 0.000 0.424 102 N N 1.438 120.159 118.700 0.035 0.000 2.412 102 N HA -0.071 4.669 4.740 0.000 0.000 0.184 102 N C 0.626 176.152 175.510 0.025 0.000 1.101 102 N CA 0.244 53.312 53.050 0.030 0.000 0.881 102 N CB -0.474 38.029 38.487 0.027 0.000 0.969 102 N HN 0.511 nan 8.380 nan 0.000 0.459 103 E N 2.706 122.935 120.200 0.048 0.000 2.180 103 E HA 0.187 4.537 4.350 0.000 0.000 0.283 103 E C -1.811 174.729 176.600 -0.100 0.000 1.061 103 E CA -2.268 54.105 56.400 -0.044 0.000 0.861 103 E CB 1.192 30.842 29.700 -0.083 0.000 1.056 103 E HN 0.055 nan 8.360 nan 0.000 0.407 104 P HA 0.017 nan 4.420 nan 0.000 0.236 104 P C 0.680 177.864 177.300 -0.192 0.000 1.177 104 P CA 0.522 63.501 63.100 -0.201 0.000 0.773 104 P CB 0.422 31.944 31.700 -0.295 0.000 0.878 105 R N -1.695 118.626 120.500 -0.299 0.000 2.200 105 R HA 0.066 4.406 4.340 0.000 0.000 0.208 105 R C 1.962 178.248 176.300 -0.024 0.000 1.033 105 R CA 0.550 56.523 56.100 -0.212 0.000 1.000 105 R CB -0.462 29.750 30.300 -0.146 0.000 0.906 105 R HN 0.055 nan 8.270 nan 0.000 0.462 106 F N 1.345 121.331 119.950 0.061 0.000 2.046 106 F HA -0.129 4.398 4.527 0.001 0.000 0.297 106 F C -0.620 175.168 175.800 -0.021 0.000 1.123 106 F CA 0.972 59.022 58.000 0.083 0.000 1.199 106 F CB -1.718 37.348 39.000 0.110 0.000 0.972 106 F HN 0.036 nan 8.300 nan 0.000 0.474 107 P HA -0.187 nan 4.420 nan 0.000 0.219 107 P C 1.972 179.227 177.300 -0.076 0.000 1.150 107 P CA 1.339 64.464 63.100 0.042 0.000 0.814 107 P CB -0.423 31.311 31.700 0.056 0.000 0.787 108 F N 0.920 120.741 119.950 -0.215 0.000 2.075 108 F HA -0.220 4.308 4.527 0.002 0.000 0.297 108 F C 2.504 178.054 175.800 -0.416 0.000 1.113 108 F CA 1.737 59.566 58.000 -0.284 0.000 1.218 108 F CB -0.634 38.179 39.000 -0.311 0.000 0.984 108 F HN -0.077 nan 8.300 nan 0.000 0.472 109 H N -0.015 118.998 119.070 -0.095 0.000 2.428 109 H HA 0.033 4.589 4.556 0.001 0.000 0.296 109 H C 2.361 177.342 175.328 -0.577 0.000 1.062 109 H CA 1.068 56.848 56.048 -0.447 0.000 1.350 109 H CB -0.817 28.309 29.762 -1.060 0.000 1.403 109 H HN 0.441 nan 8.280 nan 0.000 0.533 110 A N 1.464 124.057 122.820 -0.377 0.000 1.883 110 A HA -0.141 4.179 4.320 0.000 0.000 0.217 110 A C 2.748 180.128 177.584 -0.339 0.000 1.186 110 A CA 1.912 53.827 52.037 -0.204 0.000 0.624 110 A CB -0.959 18.003 19.000 -0.063 0.000 0.822 110 A HN 0.421 nan 8.150 nan 0.000 0.444 111 A N 0.039 122.585 122.820 -0.457 0.000 1.927 111 A HA -0.269 4.051 4.320 0.000 0.000 0.220 111 A C 1.875 179.114 177.584 -0.574 0.000 1.185 111 A CA 1.959 53.562 52.037 -0.722 0.000 0.639 111 A CB -0.738 17.145 19.000 -1.862 0.000 0.820 111 A HN 0.691 nan 8.150 nan 0.000 0.451 112 E N -0.886 119.021 120.200 -0.488 0.000 2.085 112 E HA -0.217 4.133 4.350 0.000 0.000 0.194 112 E C 2.062 178.609 176.600 -0.088 0.000 0.994 112 E CA 1.407 57.718 56.400 -0.149 0.000 0.801 112 E CB -0.472 29.219 29.700 -0.015 0.000 0.743 112 E HN 0.719 nan 8.360 nan 0.000 0.453 113 C N 0.625 119.885 119.300 -0.065 0.000 2.435 113 C HA -0.061 4.400 4.460 0.000 0.000 0.279 113 C C 2.443 177.368 174.990 -0.108 0.000 1.321 113 C CA 0.155 59.164 59.018 -0.015 0.000 1.752 113 C CB -1.044 26.755 27.740 0.099 0.000 1.959 113 C HN 0.452 nan 8.230 nan 0.000 0.500 114 H N 0.732 119.746 119.070 -0.094 0.000 2.270 114 H HA -0.067 4.490 4.556 0.001 0.000 0.299 114 H C 2.255 177.519 175.328 -0.107 0.000 1.077 114 H CA 1.407 57.396 56.048 -0.098 0.000 1.294 114 H CB -0.878 28.803 29.762 -0.134 0.000 1.371 114 H HN 0.397 nan 8.280 nan 0.000 0.491 115 L N 0.796 122.028 121.223 0.014 0.000 1.980 115 L HA -0.335 4.005 4.340 0.000 0.000 0.232 115 L C 2.733 179.542 176.870 -0.102 0.000 1.092 115 L CA 1.813 56.637 54.840 -0.026 0.000 0.808 115 L CB -0.478 41.578 42.059 -0.005 0.000 0.908 115 L HN 0.312 nan 8.230 nan 0.000 0.442 116 Q N -0.869 118.786 119.800 -0.241 0.000 2.248 116 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 116 Q C 2.039 177.888 176.000 -0.253 0.000 0.984 116 Q CA 1.362 56.928 55.803 -0.396 0.000 0.875 116 Q CB -0.456 27.636 28.738 -1.077 0.000 0.910 116 Q HN 0.398 nan 8.270 nan 0.000 0.433 117 L N -0.764 120.371 121.223 -0.147 0.000 2.509 117 L HA 0.150 4.490 4.340 0.000 0.000 0.222 117 L C 1.092 177.959 176.870 -0.005 0.000 1.123 117 L CA 1.411 56.230 54.840 -0.034 0.000 0.856 117 L CB -0.281 41.798 42.059 0.034 0.000 0.985 117 L HN 0.428 nan 8.230 nan 0.000 0.456 118 G N -0.398 108.393 108.800 -0.016 0.000 2.140 118 G HA2 -0.229 3.731 3.960 0.000 0.000 0.211 118 G HA3 -0.229 3.731 3.960 0.000 0.000 0.211 118 G C 0.070 174.969 174.900 -0.002 0.000 1.013 118 G CA 0.231 45.327 45.100 -0.008 0.000 0.705 118 G HN 0.308 nan 8.290 nan 0.000 0.508 119 D N 0.376 120.779 120.400 0.005 0.000 2.434 119 D HA 0.395 5.036 4.640 0.000 0.000 0.275 119 D C 1.638 177.903 176.300 -0.058 0.000 1.172 119 D CA -0.668 53.319 54.000 -0.023 0.000 0.916 119 D CB 0.065 40.865 40.800 0.001 0.000 1.041 119 D HN 0.111 nan 8.370 nan 0.000 0.501 120 L N 1.396 122.592 121.223 -0.045 0.000 2.191 120 L HA -0.121 4.219 4.340 0.000 0.000 0.212 120 L C 1.219 178.050 176.870 -0.065 0.000 1.103 120 L CA 0.985 55.804 54.840 -0.035 0.000 0.769 120 L CB 0.145 42.192 42.059 -0.019 0.000 0.908 120 L HN 0.291 nan 8.230 nan 0.000 0.438 121 D N -0.206 120.133 120.400 -0.102 0.000 2.077 121 D HA -0.129 4.511 4.640 0.000 0.000 0.196 121 D C 2.027 178.200 176.300 -0.212 0.000 0.986 121 D CA 1.499 55.424 54.000 -0.125 0.000 0.829 121 D CB -0.372 40.358 40.800 -0.117 0.000 0.983 121 D HN 0.272 nan 8.370 nan 0.000 0.453 122 G N 0.655 109.223 108.800 -0.387 0.000 2.513 122 G HA2 -0.295 3.666 3.960 0.000 0.000 0.219 122 G HA3 -0.295 3.666 3.960 0.000 0.000 0.219 122 G C 1.687 176.239 174.900 -0.580 0.000 1.160 122 G CA 1.747 46.329 45.100 -0.863 0.000 0.767 122 G HN 0.416 nan 8.290 nan 0.000 0.571 123 A N 0.406 123.043 122.820 -0.305 0.000 1.940 123 A HA -0.063 4.257 4.320 0.000 0.000 0.219 123 A C 2.188 179.712 177.584 -0.100 0.000 1.176 123 A CA 2.112 54.053 52.037 -0.161 0.000 0.631 123 A CB -0.429 18.559 19.000 -0.019 0.000 0.814 123 A HN 0.529 nan 8.150 nan 0.000 0.446 124 E N -0.202 119.990 120.200 -0.013 0.000 2.072 124 E HA -0.111 4.239 4.350 0.000 0.000 0.190 124 E C 2.156 178.803 176.600 0.079 0.000 0.982 124 E CA 1.145 57.595 56.400 0.084 0.000 0.803 124 E CB -0.033 29.683 29.700 0.026 0.000 0.755 124 E HN 0.585 nan 8.360 nan 0.000 0.453 125 S N 0.328 116.020 115.700 -0.014 0.000 2.351 125 S HA -0.152 4.318 4.470 0.000 0.000 0.220 125 S C 1.977 176.617 174.600 0.065 0.000 1.035 125 S CA 1.091 59.298 58.200 0.010 0.000 1.031 125 S CB -0.963 62.208 63.200 -0.048 0.000 0.928 125 S HN 0.544 nan 8.310 nan 0.000 0.433 126 G N 1.579 110.359 108.800 -0.034 0.000 2.631 126 G HA2 -0.260 3.701 3.960 0.000 0.000 0.219 126 G HA3 -0.260 3.701 3.960 0.000 0.000 0.219 126 G C 1.148 176.018 174.900 -0.050 0.000 1.214 126 G CA 1.302 46.347 45.100 -0.093 0.000 0.785 126 G HN 0.418 nan 8.290 nan 0.000 0.596 127 F N -0.309 119.640 119.950 -0.001 0.000 2.126 127 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 127 F C 2.386 178.219 175.800 0.055 0.000 1.096 127 F CA 0.774 58.762 58.000 -0.021 0.000 1.255 127 F CB -1.102 37.862 39.000 -0.060 0.000 0.997 127 F HN 0.256 nan 8.300 nan 0.000 0.479 128 Y N -0.022 120.380 120.300 0.170 0.000 2.114 128 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 128 Y C 2.871 178.814 175.900 0.071 0.000 1.143 128 Y CA 2.059 60.216 58.100 0.095 0.000 1.135 128 Y CB -0.752 37.741 38.460 0.056 0.000 0.980 128 Y HN 0.033 nan 8.280 nan 0.000 0.499 129 S N -0.002 115.848 115.700 0.250 0.000 2.370 129 S HA -0.242 4.228 4.470 0.000 0.000 0.226 129 S C 2.229 176.853 174.600 0.041 0.000 1.033 129 S CA 1.348 59.626 58.200 0.130 0.000 1.011 129 S CB -0.920 62.359 63.200 0.131 0.000 0.852 129 S HN 0.655 nan 8.310 nan 0.000 0.457 130 A N 2.202 125.069 122.820 0.078 0.000 1.859 130 A HA -0.178 4.142 4.320 0.000 0.000 0.217 130 A C 2.227 179.834 177.584 0.039 0.000 1.198 130 A CA 1.934 54.025 52.037 0.089 0.000 0.629 130 A CB -1.064 18.075 19.000 0.231 0.000 0.830 130 A HN 0.635 nan 8.150 nan 0.000 0.446 131 R N -0.487 120.034 120.500 0.034 0.000 2.115 131 R HA -0.223 4.117 4.340 0.000 0.000 0.239 131 R C 2.379 178.611 176.300 -0.114 0.000 1.133 131 R CA 1.937 58.008 56.100 -0.049 0.000 0.935 131 R CB -0.629 29.613 30.300 -0.096 0.000 0.853 131 R HN 0.486 nan 8.270 nan 0.000 0.433 132 A N 1.165 123.862 122.820 -0.205 0.000 1.852 132 A HA -0.235 4.085 4.320 0.000 0.000 0.217 132 A C 2.305 179.843 177.584 -0.077 0.000 1.215 132 A CA 2.005 53.937 52.037 -0.175 0.000 0.641 132 A CB -1.050 17.832 19.000 -0.196 0.000 0.838 132 A HN 0.399 nan 8.150 nan 0.000 0.450 133 L N -0.846 120.349 121.223 -0.047 0.000 2.051 133 L HA -0.280 4.060 4.340 0.000 0.000 0.214 133 L C 3.034 179.891 176.870 -0.022 0.000 1.076 133 L CA 1.406 56.231 54.840 -0.024 0.000 0.758 133 L CB -0.621 41.427 42.059 -0.019 0.000 0.890 133 L HN 0.492 nan 8.230 nan 0.000 0.433 134 A N -0.397 122.399 122.820 -0.039 0.000 2.019 134 A HA -0.072 4.248 4.320 0.000 0.000 0.219 134 A C 2.475 180.061 177.584 0.004 0.000 1.164 134 A CA 1.585 53.607 52.037 -0.025 0.000 0.644 134 A CB -0.537 18.434 19.000 -0.048 0.000 0.805 134 A HN 0.427 nan 8.150 nan 0.000 0.449 135 A N -0.342 122.466 122.820 -0.020 0.000 1.930 135 A HA 0.343 4.663 4.320 0.000 0.000 0.215 135 A C 2.390 179.970 177.584 -0.008 0.000 1.176 135 A CA 1.428 53.453 52.037 -0.020 0.000 0.632 135 A CB -0.785 18.189 19.000 -0.043 0.000 0.819 135 A HN 0.961 nan 8.150 nan 0.000 0.445 136 A N -0.845 121.972 122.820 -0.005 0.000 2.067 136 A HA -0.032 4.288 4.320 0.000 0.000 0.219 136 A C 1.245 178.838 177.584 0.014 0.000 1.158 136 A CA 0.705 52.743 52.037 0.002 0.000 0.661 136 A CB -0.236 18.765 19.000 0.002 0.000 0.801 136 A HN 0.611 nan 8.150 nan 0.000 0.452 137 Q N -0.330 119.492 119.800 0.036 0.000 2.465 137 Q HA 0.225 4.565 4.340 0.000 0.000 0.237 137 Q C -1.895 174.118 176.000 0.021 0.000 1.051 137 Q CA -2.113 53.724 55.803 0.056 0.000 0.874 137 Q CB 1.104 29.944 28.738 0.169 0.000 1.207 137 Q HN 0.216 nan 8.270 nan 0.000 0.508 138 P HA -0.324 nan 4.420 nan 0.000 0.216 138 P C 0.952 178.218 177.300 -0.056 0.000 1.157 138 P CA 1.753 64.837 63.100 -0.027 0.000 0.880 138 P CB 0.258 31.940 31.700 -0.030 0.000 0.791 139 A N 0.511 123.264 122.820 -0.112 0.000 1.862 139 A HA -0.264 4.056 4.320 0.000 0.000 0.217 139 A C 1.631 179.100 177.584 -0.192 0.000 1.251 139 A CA 1.825 53.738 52.037 -0.207 0.000 0.673 139 A CB -2.214 16.566 19.000 -0.368 0.000 0.843 139 A HN 0.317 nan 8.150 nan 0.000 0.458 140 H N 0.800 119.842 119.070 -0.047 0.000 3.863 140 H HA 0.012 4.568 4.556 0.000 0.000 0.253 140 H C 1.352 176.640 175.328 -0.067 0.000 0.982 140 H CA 0.795 56.803 56.048 -0.066 0.000 1.244 140 H CB -0.575 29.138 29.762 -0.080 0.000 1.304 140 H HN 0.687 nan 8.280 nan 0.000 0.786 141 E N 0.827 121.039 120.200 0.021 0.000 2.085 141 E HA -0.160 4.190 4.350 0.000 0.000 0.194 141 E C 2.198 178.793 176.600 -0.009 0.000 0.994 141 E CA 1.119 57.520 56.400 0.002 0.000 0.801 141 E CB 0.196 29.889 29.700 -0.011 0.000 0.743 141 E HN 0.556 nan 8.360 nan 0.000 0.453 142 A N 0.791 123.600 122.820 -0.017 0.000 1.968 142 A HA -0.109 4.212 4.320 0.000 0.000 0.217 142 A C 2.079 179.618 177.584 -0.076 0.000 1.169 142 A CA 0.557 52.572 52.037 -0.035 0.000 0.638 142 A CB -0.361 18.621 19.000 -0.031 0.000 0.812 142 A HN 0.178 nan 8.150 nan 0.000 0.446 143 L N 0.079 121.235 121.223 -0.111 0.000 2.012 143 L HA -0.160 4.181 4.340 0.000 0.000 0.210 143 L C 2.776 179.583 176.870 -0.104 0.000 1.073 143 L CA 2.130 56.830 54.840 -0.234 0.000 0.748 143 L CB -0.900 41.004 42.059 -0.258 0.000 0.891 143 L HN 0.387 nan 8.230 nan 0.000 0.431 144 A N -0.622 122.173 122.820 -0.042 0.000 1.884 144 A HA -0.289 4.031 4.320 0.000 0.000 0.219 144 A C 2.442 180.022 177.584 -0.008 0.000 1.197 144 A CA 2.654 54.681 52.037 -0.015 0.000 0.637 144 A CB -1.357 17.635 19.000 -0.013 0.000 0.827 144 A HN 0.584 nan 8.150 nan 0.000 0.450 145 A N -1.064 121.747 122.820 -0.015 0.000 1.930 145 A HA -0.113 4.208 4.320 0.000 0.000 0.217 145 A C 2.250 179.834 177.584 -0.001 0.000 1.175 145 A CA 1.734 53.764 52.037 -0.011 0.000 0.627 145 A CB -0.442 18.551 19.000 -0.013 0.000 0.815 145 A HN 0.563 nan 8.150 nan 0.000 0.443 146 R N -0.501 120.005 120.500 0.011 0.000 2.066 146 R HA -0.058 4.282 4.340 0.000 0.000 0.232 146 R C 2.315 178.714 176.300 0.166 0.000 1.131 146 R CA 1.363 57.508 56.100 0.074 0.000 0.955 146 R CB -0.361 29.949 30.300 0.016 0.000 0.851 146 R HN 0.443 nan 8.270 nan 0.000 0.432 147 A N 0.120 123.087 122.820 0.245 0.000 1.930 147 A HA -0.032 4.288 4.320 0.000 0.000 0.217 147 A C 2.258 179.829 177.584 -0.021 0.000 1.175 147 A CA 1.556 53.716 52.037 0.205 0.000 0.627 147 A CB -1.173 18.035 19.000 0.346 0.000 0.815 147 A HN 0.570 nan 8.150 nan 0.000 0.443 148 G N -0.079 108.714 108.800 -0.011 0.000 2.586 148 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 148 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 148 G C 1.815 176.668 174.900 -0.078 0.000 1.216 148 G CA 1.928 47.005 45.100 -0.039 0.000 0.786 148 G HN 0.891 nan 8.290 nan 0.000 0.583 149 A N -0.190 122.581 122.820 -0.082 0.000 1.933 149 A HA 0.001 4.321 4.320 0.000 0.000 0.218 149 A C 2.469 179.941 177.584 -0.186 0.000 1.175 149 A CA 2.200 54.178 52.037 -0.099 0.000 0.628 149 A CB -0.341 18.619 19.000 -0.066 0.000 0.814 149 A HN 0.319 nan 8.150 nan 0.000 0.444 150 M N -1.170 118.224 119.600 -0.343 0.000 2.086 150 M HA -0.098 4.382 4.480 0.000 0.000 0.261 150 M C 2.146 178.126 176.300 -0.533 0.000 1.067 150 M CA 1.235 56.136 55.300 -0.664 0.000 1.116 150 M CB -1.445 30.195 32.600 -1.600 0.000 1.348 150 M HN 0.440 nan 8.290 nan 0.000 0.407 151 L N 0.917 121.914 121.223 -0.377 0.000 1.989 151 L HA -0.195 4.145 4.340 0.000 0.000 0.211 151 L C 2.297 179.131 176.870 -0.060 0.000 1.071 151 L CA 1.926 56.703 54.840 -0.105 0.000 0.749 151 L CB -0.844 41.231 42.059 0.027 0.000 0.890 151 L HN 0.350 nan 8.230 nan 0.000 0.431 152 E N -0.199 119.962 120.200 -0.064 0.000 2.055 152 E HA -0.365 3.985 4.350 0.000 0.000 0.209 152 E C 2.099 178.673 176.600 -0.043 0.000 1.036 152 E CA 1.612 57.989 56.400 -0.039 0.000 0.849 152 E CB -0.684 28.991 29.700 -0.041 0.000 0.767 152 E HN 0.640 nan 8.360 nan 0.000 0.461 153 A N 1.350 124.128 122.820 -0.070 0.000 1.896 153 A HA -0.241 4.079 4.320 0.000 0.000 0.220 153 A C 2.640 180.204 177.584 -0.033 0.000 1.206 153 A CA 2.342 54.345 52.037 -0.057 0.000 0.647 153 A CB -1.075 17.876 19.000 -0.082 0.000 0.828 153 A HN 0.167 nan 8.150 nan 0.000 0.455 154 V N 0.700 120.595 119.914 -0.030 0.000 2.515 154 V HA -0.240 3.880 4.120 0.000 0.000 0.250 154 V C 2.901 179.003 176.094 0.012 0.000 1.058 154 V CA 2.353 64.660 62.300 0.013 0.000 1.064 154 V CB -1.586 30.281 31.823 0.074 0.000 0.675 154 V HN 0.880 nan 8.190 nan 0.000 0.461 155 T N -0.940 113.618 114.554 0.007 0.000 2.737 155 T HA -0.027 4.323 4.350 0.000 0.000 0.269 155 T C 0.818 175.517 174.700 -0.000 0.000 1.040 155 T CA 1.320 63.424 62.100 0.006 0.000 1.142 155 T CB -0.218 68.654 68.868 0.007 0.000 0.861 155 T HN 0.627 nan 8.240 nan 0.000 0.456 156 A N 0.000 122.818 122.820 -0.003 0.000 2.254 156 A HA 0.000 4.320 4.320 0.000 0.000 0.244 156 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 156 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486