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 1jr7_1_A DATA FIRST_RESID 15 DATA SEQUENCE GQDYSGFTLT PSAQSPRLLE LTFTEQTTKQ FLEQVAEWPV QALEYKSFLR DATA SEQUENCE FRVAKILDDL CANQLQPLLL KTLLNRAEGA LLINAVGVDD VKQADEMVKL DATA SEQUENCE ATAVAHLIGR SNFDAMSGQY YARFVVKNVX XXXXYLRQPH RVMELHNDGT DATA SEQUENCE YVEEITDYVL MMKIDEQNMQ GGNSLLLHLD DWEHLDNYFR HPLARRPMRF DATA SEQUENCE AAPPSKNVSK DVFHPVFDVD QQGRPVMRYI DQFVQPKDFE EGVWLSELSD DATA SEQUENCE AIETSKGILS VPVPVGKFLL INNLFWLHGR DRFTPHPDLR RELMRQRGYF DATA SEQUENCE AYASNHYQTH Q 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 15 G C 0.000 174.904 174.900 0.007 0.000 0.946 15 G CA 0.000 45.106 45.100 0.010 0.000 0.502 16 Q N 0.207 120.016 119.800 0.015 0.000 2.394 16 Q HA -0.050 4.289 4.340 -0.001 0.000 0.347 16 Q C -0.705 175.262 176.000 -0.055 0.000 1.144 16 Q CA 0.751 56.520 55.803 -0.056 0.000 1.050 16 Q CB 0.568 29.250 28.738 -0.094 0.000 1.188 16 Q HN 0.485 nan 8.270 nan 0.000 0.406 17 D N 2.388 122.661 120.400 -0.212 0.000 2.329 17 D HA 0.239 4.878 4.640 -0.001 0.000 0.232 17 D C -1.213 174.848 176.300 -0.399 0.000 1.088 17 D CA -0.042 53.835 54.000 -0.204 0.000 0.835 17 D CB 0.381 41.085 40.800 -0.159 0.000 1.078 17 D HN 0.321 nan 8.370 nan 0.000 0.495 18 Y N 0.171 120.186 120.300 -0.475 0.000 2.654 18 Y HA 0.228 4.778 4.550 -0.001 0.000 0.327 18 Y C 0.876 176.471 175.900 -0.508 0.000 1.122 18 Y CA -0.961 56.767 58.100 -0.620 0.000 1.227 18 Y CB 1.089 38.781 38.460 -1.279 0.000 1.370 18 Y HN 0.143 nan 8.280 nan 0.000 0.528 19 S N 0.400 115.995 115.700 -0.176 0.000 2.405 19 S HA 0.417 4.886 4.470 -0.001 0.000 0.291 19 S C 0.783 175.401 174.600 0.031 0.000 1.137 19 S CA 0.597 58.766 58.200 -0.052 0.000 1.061 19 S CB -0.907 62.310 63.200 0.027 0.000 1.001 19 S HN 1.118 nan 8.310 nan 0.000 0.507 20 G N 3.798 112.636 108.800 0.063 0.000 2.194 20 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.236 20 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.236 20 G C -0.116 175.003 174.900 0.366 0.000 0.987 20 G CA 0.290 45.531 45.100 0.236 0.000 0.635 20 G HN 1.409 nan 8.290 nan 0.000 0.520 21 F N -0.802 119.196 119.950 0.080 0.000 2.741 21 F HA 0.811 5.337 4.527 -0.001 0.000 0.313 21 F C -0.294 175.494 175.800 -0.019 0.000 1.153 21 F CA -0.619 57.351 58.000 -0.050 0.000 0.931 21 F CB 0.876 39.683 39.000 -0.321 0.000 1.335 21 F HN 0.504 nan 8.300 nan 0.000 0.460 22 T N 0.197 114.804 114.554 0.089 0.000 2.924 22 T HA 0.791 5.141 4.350 -0.001 0.000 0.291 22 T C -1.766 173.002 174.700 0.114 0.000 1.045 22 T CA -0.727 61.402 62.100 0.049 0.000 1.015 22 T CB 1.998 70.873 68.868 0.012 0.000 1.103 22 T HN 1.047 nan 8.240 nan 0.000 0.496 23 L N 2.135 123.427 121.223 0.115 0.000 2.441 23 L HA 0.724 5.063 4.340 -0.001 0.000 0.270 23 L C -0.605 176.294 176.870 0.048 0.000 0.973 23 L CA 0.045 54.931 54.840 0.077 0.000 0.842 23 L CB 1.910 44.053 42.059 0.140 0.000 1.239 23 L HN 1.204 nan 8.230 nan 0.000 0.406 24 T N 2.405 116.961 114.554 0.003 0.000 2.903 24 T HA 0.741 5.090 4.350 -0.001 0.000 0.299 24 T C -3.006 171.688 174.700 -0.010 0.000 1.093 24 T CA -2.070 60.032 62.100 0.002 0.000 1.002 24 T CB 1.744 70.608 68.868 -0.007 0.000 1.127 24 T HN 0.315 nan 8.240 nan 0.000 0.488 25 P HA 0.217 nan 4.420 nan 0.000 0.268 25 P C 0.376 177.672 177.300 -0.008 0.000 1.205 25 P CA -0.227 62.873 63.100 0.000 0.000 0.771 25 P CB 0.408 32.114 31.700 0.010 0.000 0.858 26 S N 1.500 117.194 115.700 -0.010 0.000 2.617 26 S HA 0.340 4.809 4.470 -0.001 0.000 0.259 26 S C 1.316 175.915 174.600 -0.001 0.000 1.301 26 S CA 0.057 58.248 58.200 -0.015 0.000 0.984 26 S CB 0.291 63.478 63.200 -0.021 0.000 0.954 26 S HN 0.476 nan 8.310 nan 0.000 0.572 27 A N -0.005 122.814 122.820 -0.003 0.000 2.169 27 A HA 0.121 4.441 4.320 -0.001 0.000 0.212 27 A C 1.973 179.566 177.584 0.014 0.000 1.153 27 A CA 0.516 52.556 52.037 0.004 0.000 0.756 27 A CB -0.619 18.381 19.000 0.000 0.000 0.813 27 A HN 0.766 nan 8.150 nan 0.000 0.471 28 Q N -0.806 119.006 119.800 0.020 0.000 2.302 28 Q HA 0.233 4.573 4.340 -0.001 0.000 0.202 28 Q C 0.521 176.555 176.000 0.058 0.000 0.936 28 Q CA 1.002 56.827 55.803 0.037 0.000 0.886 28 Q CB 0.444 29.206 28.738 0.041 0.000 0.986 28 Q HN 0.461 nan 8.270 nan 0.000 0.487 29 S N -1.494 114.242 115.700 0.059 0.000 2.580 29 S HA 0.279 4.749 4.470 -0.001 0.000 0.281 29 S C -2.589 172.052 174.600 0.067 0.000 1.129 29 S CA -1.157 57.090 58.200 0.078 0.000 0.862 29 S CB 0.887 64.178 63.200 0.152 0.000 1.090 29 S HN -0.187 nan 8.310 nan 0.000 0.451 30 P HA 0.052 nan 4.420 nan 0.000 0.226 30 P C 0.947 178.291 177.300 0.073 0.000 1.153 30 P CA 0.627 63.753 63.100 0.043 0.000 0.777 30 P CB -0.034 31.680 31.700 0.022 0.000 0.794 31 R N -0.978 119.595 120.500 0.123 0.000 2.189 31 R HA 0.048 4.388 4.340 -0.001 0.000 0.218 31 R C 0.655 177.119 176.300 0.273 0.000 1.074 31 R CA 0.223 56.460 56.100 0.227 0.000 0.991 31 R CB -0.504 29.985 30.300 0.315 0.000 0.883 31 R HN 0.166 nan 8.270 nan 0.000 0.457 32 L N 1.868 123.189 121.223 0.162 0.000 2.262 32 L HA 0.319 4.658 4.340 -0.001 0.000 0.288 32 L C -0.867 175.992 176.870 -0.018 0.000 1.035 32 L CA -0.201 54.650 54.840 0.018 0.000 0.820 32 L CB 0.912 42.943 42.059 -0.047 0.000 1.204 32 L HN -0.072 nan 8.230 nan 0.000 0.424 33 L N 4.609 125.803 121.223 -0.048 0.000 2.325 33 L HA 0.490 4.830 4.340 -0.001 0.000 0.279 33 L C 0.033 176.831 176.870 -0.120 0.000 1.054 33 L CA -0.598 54.205 54.840 -0.062 0.000 0.804 33 L CB 1.297 43.327 42.059 -0.049 0.000 1.200 33 L HN 0.557 nan 8.230 nan 0.000 0.436 34 E N 3.834 123.969 120.200 -0.108 0.000 2.115 34 E HA 0.381 4.731 4.350 -0.001 0.000 0.282 34 E C -0.943 175.557 176.600 -0.166 0.000 0.987 34 E CA -0.401 55.912 56.400 -0.146 0.000 0.797 34 E CB 2.335 31.971 29.700 -0.108 0.000 1.086 34 E HN 0.376 nan 8.360 nan 0.000 0.397 35 L N 3.186 124.249 121.223 -0.266 0.000 2.287 35 L HA 0.386 4.725 4.340 -0.001 0.000 0.287 35 L C -0.942 175.688 176.870 -0.400 0.000 1.022 35 L CA -0.201 54.432 54.840 -0.345 0.000 0.814 35 L CB 1.274 43.011 42.059 -0.536 0.000 1.217 35 L HN 0.443 nan 8.230 nan 0.000 0.420 36 T N 4.686 119.071 114.554 -0.283 0.000 2.809 36 T HA 0.452 4.802 4.350 -0.001 0.000 0.284 36 T C -0.535 174.060 174.700 -0.175 0.000 0.992 36 T CA -0.202 61.772 62.100 -0.209 0.000 0.957 36 T CB 0.588 69.412 68.868 -0.074 0.000 0.942 36 T HN 0.182 nan 8.240 nan 0.000 0.439 37 F N 3.053 123.011 119.950 0.013 0.000 2.443 37 F HA 0.322 4.849 4.527 -0.000 0.000 0.353 37 F C 1.834 177.669 175.800 0.058 0.000 1.101 37 F CA -0.741 57.292 58.000 0.056 0.000 1.226 37 F CB 0.508 39.494 39.000 -0.022 0.000 1.140 37 F HN 0.525 nan 8.300 nan 0.000 0.557 38 T N -1.087 113.620 114.554 0.256 0.000 2.802 38 T HA 0.050 4.399 4.350 -0.001 0.000 0.305 38 T C 1.210 175.994 174.700 0.141 0.000 1.053 38 T CA -0.409 61.782 62.100 0.153 0.000 1.058 38 T CB 0.781 69.721 68.868 0.119 0.000 0.988 38 T HN 0.817 nan 8.240 nan 0.000 0.539 39 E N 0.123 120.381 120.200 0.097 0.000 2.058 39 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 39 E C 2.190 178.840 176.600 0.084 0.000 0.997 39 E CA 1.479 57.929 56.400 0.082 0.000 0.801 39 E CB -0.144 29.591 29.700 0.059 0.000 0.746 39 E HN 0.832 nan 8.360 nan 0.000 0.450 40 Q N -0.307 119.541 119.800 0.080 0.000 2.050 40 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 40 Q C 2.060 178.116 176.000 0.094 0.000 0.980 40 Q CA 2.247 58.095 55.803 0.075 0.000 0.840 40 Q CB -0.079 28.698 28.738 0.066 0.000 0.898 40 Q HN 0.270 nan 8.270 nan 0.000 0.424 41 T N 0.362 114.987 114.554 0.119 0.000 2.684 41 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 41 T C 1.827 176.595 174.700 0.112 0.000 1.036 41 T CA 1.868 64.045 62.100 0.128 0.000 1.148 41 T CB -0.598 68.384 68.868 0.189 0.000 0.863 41 T HN 0.431 nan 8.240 nan 0.000 0.436 42 T N 1.646 116.267 114.554 0.111 0.000 2.652 42 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 42 T C 1.973 176.763 174.700 0.150 0.000 1.039 42 T CA 1.546 63.717 62.100 0.118 0.000 1.153 42 T CB -0.250 68.685 68.868 0.112 0.000 0.863 42 T HN 0.413 nan 8.240 nan 0.000 0.428 43 K N 0.785 121.248 120.400 0.105 0.000 2.032 43 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 43 K C 2.483 179.127 176.600 0.073 0.000 1.048 43 K CA 1.486 57.819 56.287 0.076 0.000 0.927 43 K CB -0.102 32.431 32.500 0.056 0.000 0.712 43 K HN 0.394 nan 8.250 nan 0.000 0.441 44 Q N -0.645 119.208 119.800 0.089 0.000 2.119 44 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 44 Q C 2.006 178.066 176.000 0.101 0.000 0.972 44 Q CA 1.570 57.421 55.803 0.080 0.000 0.847 44 Q CB -0.186 28.603 28.738 0.085 0.000 0.903 44 Q HN 0.363 nan 8.270 nan 0.000 0.433 45 F N 1.317 121.259 119.950 -0.014 0.000 2.102 45 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 45 F C 1.752 177.547 175.800 -0.009 0.000 1.105 45 F CA 1.260 59.244 58.000 -0.026 0.000 1.239 45 F CB -0.211 38.734 39.000 -0.091 0.000 0.991 45 F HN -0.055 nan 8.300 nan 0.000 0.474 46 L N 0.056 121.227 121.223 -0.086 0.000 2.046 46 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 46 L C 2.464 179.227 176.870 -0.178 0.000 1.077 46 L CA 1.752 56.477 54.840 -0.192 0.000 0.747 46 L CB -0.851 41.197 42.059 -0.019 0.000 0.896 46 L HN 0.216 nan 8.230 nan 0.000 0.432 47 E N -0.080 120.061 120.200 -0.098 0.000 2.038 47 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 47 E C 2.200 178.725 176.600 -0.126 0.000 1.000 47 E CA 1.366 57.712 56.400 -0.089 0.000 0.803 47 E CB -0.013 29.662 29.700 -0.041 0.000 0.750 47 E HN 0.513 nan 8.360 nan 0.000 0.448 48 Q N -0.313 119.416 119.800 -0.118 0.000 2.436 48 Q HA -0.073 4.266 4.340 -0.001 0.000 0.209 48 Q C 1.666 177.595 176.000 -0.119 0.000 0.965 48 Q CA 1.014 56.760 55.803 -0.095 0.000 0.910 48 Q CB 0.506 29.240 28.738 -0.006 0.000 0.980 48 Q HN 0.287 nan 8.270 nan 0.000 0.491 49 V N -5.109 114.672 119.914 -0.222 0.000 3.380 49 V HA 0.433 4.553 4.120 -0.001 0.000 0.307 49 V C 1.550 177.566 176.094 -0.131 0.000 1.434 49 V CA 0.442 62.697 62.300 -0.075 0.000 1.075 49 V CB 0.129 31.806 31.823 -0.244 0.000 0.954 49 V HN 0.102 nan 8.190 nan 0.000 0.444 50 A N 2.222 124.911 122.820 -0.218 0.000 1.972 50 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 50 A C 2.099 179.536 177.584 -0.245 0.000 1.169 50 A CA 1.897 53.822 52.037 -0.188 0.000 0.635 50 A CB -0.425 18.478 19.000 -0.161 0.000 0.810 50 A HN 0.870 nan 8.150 nan 0.000 0.446 51 E N -1.739 118.185 120.200 -0.460 0.000 2.333 51 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 51 E C -0.249 176.009 176.600 -0.569 0.000 1.007 51 E CA 0.363 56.405 56.400 -0.597 0.000 0.845 51 E CB -0.148 29.031 29.700 -0.869 0.000 0.766 51 E HN 0.722 nan 8.360 nan 0.000 0.507 52 W N 2.883 124.153 121.300 -0.051 0.000 2.296 52 W HA 0.357 5.016 4.660 -0.001 0.000 0.316 52 W C -2.436 174.059 176.519 -0.040 0.000 1.022 52 W CA -2.991 54.333 57.345 -0.036 0.000 1.324 52 W CB 0.631 30.068 29.460 -0.038 0.000 1.227 52 W HN -0.066 nan 8.180 nan 0.000 0.409 53 P HA 0.000 nan 4.420 nan 0.000 0.271 53 P C 0.991 178.362 177.300 0.118 0.000 1.244 53 P CA -0.072 63.087 63.100 0.098 0.000 0.793 53 P CB 1.585 33.332 31.700 0.079 0.000 0.984 54 V N 0.742 120.703 119.914 0.077 0.000 2.490 54 V HA -0.253 3.867 4.120 -0.001 0.000 0.250 54 V C 2.515 178.683 176.094 0.122 0.000 1.061 54 V CA 1.980 64.327 62.300 0.078 0.000 1.064 54 V CB -1.271 30.569 31.823 0.027 0.000 0.670 54 V HN 0.482 nan 8.190 nan 0.000 0.461 55 Q N 0.371 120.242 119.800 0.117 0.000 2.135 55 Q HA -0.121 4.219 4.340 -0.001 0.000 0.204 55 Q C 2.314 178.436 176.000 0.203 0.000 0.981 55 Q CA 1.909 57.795 55.803 0.138 0.000 0.856 55 Q CB -0.771 28.064 28.738 0.161 0.000 0.902 55 Q HN 0.659 nan 8.270 nan 0.000 0.425 56 A N 0.327 123.259 122.820 0.186 0.000 1.898 56 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 56 A C 2.010 179.626 177.584 0.054 0.000 1.181 56 A CA 1.117 53.255 52.037 0.169 0.000 0.620 56 A CB -0.658 18.476 19.000 0.225 0.000 0.819 56 A HN 0.354 nan 8.150 nan 0.000 0.442 57 L N -0.727 120.513 121.223 0.029 0.000 2.131 57 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 57 L C 2.463 179.327 176.870 -0.009 0.000 1.092 57 L CA 1.556 56.350 54.840 -0.077 0.000 0.759 57 L CB -0.753 41.285 42.059 -0.035 0.000 0.903 57 L HN 0.455 nan 8.230 nan 0.000 0.435 58 E N -0.576 119.705 120.200 0.135 0.000 2.106 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 58 E C 2.054 178.601 176.600 -0.087 0.000 0.984 58 E CA 1.339 57.795 56.400 0.092 0.000 0.806 58 E CB -0.055 29.593 29.700 -0.086 0.000 0.750 58 E HN 0.443 nan 8.360 nan 0.000 0.458 59 Y N 0.636 120.933 120.300 -0.005 0.000 2.314 59 Y HA 0.068 4.618 4.550 -0.001 0.000 0.294 59 Y C 0.550 176.369 175.900 -0.135 0.000 1.119 59 Y CA 0.759 58.832 58.100 -0.045 0.000 1.179 59 Y CB 0.499 38.939 38.460 -0.034 0.000 1.025 59 Y HN -0.257 nan 8.280 nan 0.000 0.541 60 K N 0.564 120.905 120.400 -0.099 0.000 2.414 60 K HA 0.208 4.528 4.320 -0.001 0.000 0.251 60 K C 0.896 177.203 176.600 -0.488 0.000 1.037 60 K CA 0.235 56.276 56.287 -0.411 0.000 0.980 60 K CB 1.287 33.355 32.500 -0.720 0.000 1.280 60 K HN 0.087 nan 8.250 nan 0.000 0.451 61 S N 2.460 117.971 115.700 -0.315 0.000 2.419 61 S HA -0.211 4.259 4.470 -0.001 0.000 0.235 61 S C 1.829 176.346 174.600 -0.138 0.000 1.019 61 S CA 0.865 58.916 58.200 -0.248 0.000 0.982 61 S CB -0.746 62.413 63.200 -0.068 0.000 0.789 61 S HN 0.679 nan 8.310 nan 0.000 0.490 62 F N 1.151 121.116 119.950 0.025 0.000 2.333 62 F HA 0.183 4.710 4.527 -0.001 0.000 0.300 62 F C 1.824 177.590 175.800 -0.057 0.000 1.083 62 F CA 0.324 58.384 58.000 0.101 0.000 1.395 62 F CB -0.620 38.400 39.000 0.033 0.000 1.056 62 F HN 0.110 nan 8.300 nan 0.000 0.529 63 L N 0.490 121.609 121.223 -0.173 0.000 2.201 63 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 63 L C 2.650 179.278 176.870 -0.402 0.000 1.105 63 L CA 0.965 55.603 54.840 -0.337 0.000 0.775 63 L CB -0.555 41.164 42.059 -0.566 0.000 0.913 63 L HN 0.150 nan 8.230 nan 0.000 0.440 64 R N -0.459 119.716 120.500 -0.542 0.000 2.081 64 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 64 R C 2.190 178.076 176.300 -0.691 0.000 1.131 64 R CA 1.468 57.048 56.100 -0.868 0.000 0.960 64 R CB -0.404 28.919 30.300 -1.628 0.000 0.856 64 R HN 0.204 nan 8.270 nan 0.000 0.436 65 F N 0.496 120.313 119.950 -0.222 0.000 2.206 65 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 65 F C 2.599 178.366 175.800 -0.056 0.000 1.090 65 F CA 0.991 58.961 58.000 -0.049 0.000 1.323 65 F CB -0.322 38.685 39.000 0.011 0.000 1.028 65 F HN -0.104 nan 8.300 nan 0.000 0.492 66 R N 1.526 122.054 120.500 0.046 0.000 2.081 66 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 66 R C 2.108 178.373 176.300 -0.059 0.000 1.131 66 R CA 2.036 58.108 56.100 -0.046 0.000 0.960 66 R CB -1.004 29.181 30.300 -0.192 0.000 0.856 66 R HN 0.270 nan 8.270 nan 0.000 0.436 67 V N -1.320 118.522 119.914 -0.120 0.000 2.490 67 V HA -0.045 4.074 4.120 -0.001 0.000 0.250 67 V C 2.252 178.437 176.094 0.152 0.000 1.061 67 V CA 1.616 63.937 62.300 0.035 0.000 1.064 67 V CB -1.331 30.511 31.823 0.031 0.000 0.670 67 V HN 0.394 nan 8.190 nan 0.000 0.461 68 A N 0.710 123.571 122.820 0.068 0.000 1.877 68 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 68 A C 2.416 180.053 177.584 0.088 0.000 1.186 68 A CA 2.358 54.439 52.037 0.072 0.000 0.620 68 A CB -0.700 18.355 19.000 0.093 0.000 0.822 68 A HN 0.615 nan 8.150 nan 0.000 0.443 69 K N -0.309 120.152 120.400 0.102 0.000 2.032 69 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 69 K C 1.871 178.536 176.600 0.108 0.000 1.048 69 K CA 1.820 58.165 56.287 0.097 0.000 0.927 69 K CB -0.375 32.178 32.500 0.088 0.000 0.712 69 K HN 0.513 nan 8.250 nan 0.000 0.441 70 I N 0.959 121.612 120.570 0.138 0.000 2.151 70 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 70 I C 2.411 178.647 176.117 0.198 0.000 1.080 70 I CA 0.890 62.297 61.300 0.179 0.000 1.339 70 I CB -0.300 37.830 38.000 0.216 0.000 1.039 70 I HN 0.253 nan 8.210 nan 0.000 0.409 71 L N 1.056 122.400 121.223 0.201 0.000 2.017 71 L HA -0.263 4.076 4.340 -0.001 0.000 0.208 71 L C 2.048 178.918 176.870 0.000 0.000 1.073 71 L CA 2.225 57.065 54.840 -0.000 0.000 0.745 71 L CB -0.693 41.144 42.059 -0.370 0.000 0.894 71 L HN 0.240 nan 8.230 nan 0.000 0.432 72 D N -1.027 119.394 120.400 0.035 0.000 2.117 72 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 72 D C 1.668 178.027 176.300 0.098 0.000 0.987 72 D CA 1.339 55.380 54.000 0.069 0.000 0.829 72 D CB -0.042 40.795 40.800 0.062 0.000 0.961 72 D HN 0.396 nan 8.370 nan 0.000 0.460 73 D N -0.253 120.204 120.400 0.095 0.000 2.178 73 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 73 D C 2.073 178.434 176.300 0.103 0.000 0.980 73 D CA 0.491 54.547 54.000 0.095 0.000 0.842 73 D CB -0.230 40.624 40.800 0.090 0.000 0.948 73 D HN 0.332 nan 8.370 nan 0.000 0.472 74 L N -0.112 121.178 121.223 0.111 0.000 2.275 74 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 74 L C 1.305 178.261 176.870 0.144 0.000 1.119 74 L CA 0.486 55.397 54.840 0.117 0.000 0.790 74 L CB 0.085 42.215 42.059 0.118 0.000 0.919 74 L HN 0.071 nan 8.230 nan 0.000 0.443 75 C N 0.282 119.687 119.300 0.175 0.000 2.492 75 C HA 0.510 4.970 4.460 -0.001 0.000 0.317 75 C C 1.574 176.680 174.990 0.194 0.000 1.347 75 C CA -0.402 58.767 59.018 0.250 0.000 1.759 75 C CB -1.399 26.593 27.740 0.421 0.000 2.127 75 C HN 0.571 nan 8.230 nan 0.000 0.579 76 A N 2.137 125.038 122.820 0.135 0.000 2.783 76 A HA -0.248 4.072 4.320 -0.001 0.000 0.292 76 A C 0.786 178.437 177.584 0.111 0.000 1.495 76 A CA 0.993 53.093 52.037 0.105 0.000 0.787 76 A CB -1.931 17.120 19.000 0.086 0.000 1.017 76 A HN 0.828 nan 8.150 nan 0.000 0.516 77 N N -2.215 116.557 118.700 0.120 0.000 2.714 77 N HA -0.246 4.493 4.740 -0.001 0.000 0.250 77 N C 0.613 176.202 175.510 0.131 0.000 1.117 77 N CA 1.669 54.786 53.050 0.110 0.000 0.719 77 N CB -1.132 37.406 38.487 0.084 0.000 1.081 77 N HN 0.976 nan 8.380 nan 0.000 0.557 78 Q N -0.497 119.417 119.800 0.190 0.000 2.356 78 Q HA 0.168 4.508 4.340 -0.001 0.000 0.205 78 Q C 2.010 178.165 176.000 0.259 0.000 0.901 78 Q CA 0.067 56.013 55.803 0.238 0.000 0.938 78 Q CB 0.283 29.202 28.738 0.302 0.000 1.081 78 Q HN 0.318 nan 8.270 nan 0.000 0.517 79 L N 0.918 122.271 121.223 0.216 0.000 2.049 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.203 79 L C 2.405 179.238 176.870 -0.062 0.000 1.074 79 L CA 1.913 56.758 54.840 0.009 0.000 0.749 79 L CB -0.472 41.578 42.059 -0.014 0.000 0.907 79 L HN 0.142 nan 8.230 nan 0.000 0.439 80 Q N -0.355 119.441 119.800 -0.006 0.000 2.045 80 Q HA -0.201 4.139 4.340 -0.001 0.000 0.206 80 Q C -0.519 175.455 176.000 -0.043 0.000 0.991 80 Q CA 2.828 58.618 55.803 -0.021 0.000 0.851 80 Q CB -1.016 27.736 28.738 0.023 0.000 0.911 80 Q HN 0.383 nan 8.270 nan 0.000 0.418 81 P HA -0.179 nan 4.420 nan 0.000 0.217 81 P C 1.425 178.695 177.300 -0.050 0.000 1.150 81 P CA 0.903 63.993 63.100 -0.017 0.000 0.832 81 P CB -0.244 31.477 31.700 0.034 0.000 0.787 82 L N -0.601 120.590 121.223 -0.054 0.000 2.056 82 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 82 L C 2.192 178.958 176.870 -0.173 0.000 1.078 82 L CA 1.732 56.504 54.840 -0.114 0.000 0.749 82 L CB -1.279 40.661 42.059 -0.198 0.000 0.901 82 L HN -0.039 nan 8.230 nan 0.000 0.433 83 L N -0.411 120.687 121.223 -0.209 0.000 2.012 83 L HA -0.299 4.040 4.340 -0.001 0.000 0.210 83 L C 2.721 179.453 176.870 -0.231 0.000 1.073 83 L CA 1.331 56.036 54.840 -0.225 0.000 0.748 83 L CB -0.552 41.380 42.059 -0.211 0.000 0.891 83 L HN 0.286 nan 8.230 nan 0.000 0.431 84 L N -0.258 120.818 121.223 -0.244 0.000 2.017 84 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 84 L C 2.746 179.434 176.870 -0.302 0.000 1.073 84 L CA 1.422 56.047 54.840 -0.358 0.000 0.745 84 L CB -0.528 41.308 42.059 -0.371 0.000 0.894 84 L HN 0.254 nan 8.230 nan 0.000 0.432 85 K N -0.329 119.960 120.400 -0.184 0.000 2.063 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 85 K C 1.974 178.528 176.600 -0.077 0.000 1.048 85 K CA 2.042 58.262 56.287 -0.111 0.000 0.928 85 K CB -0.091 32.377 32.500 -0.053 0.000 0.713 85 K HN 0.248 nan 8.250 nan 0.000 0.442 86 T N 1.755 116.259 114.554 -0.084 0.000 2.737 86 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 86 T C 1.844 176.551 174.700 0.011 0.000 1.038 86 T CA 1.348 63.429 62.100 -0.031 0.000 1.144 86 T CB -0.137 68.691 68.868 -0.066 0.000 0.866 86 T HN 0.159 nan 8.240 nan 0.000 0.434 87 L N 0.333 121.509 121.223 -0.078 0.000 2.141 87 L HA 0.052 4.392 4.340 -0.001 0.000 0.209 87 L C 2.198 179.091 176.870 0.037 0.000 1.094 87 L CA 0.960 55.780 54.840 -0.034 0.000 0.763 87 L CB -0.425 41.517 42.059 -0.194 0.000 0.908 87 L HN 0.242 nan 8.230 nan 0.000 0.437 88 L N -0.806 120.362 121.223 -0.091 0.000 2.509 88 L HA 0.007 4.346 4.340 -0.001 0.000 0.222 88 L C 0.787 177.742 176.870 0.142 0.000 1.123 88 L CA -0.224 54.620 54.840 0.006 0.000 0.856 88 L CB -0.376 41.572 42.059 -0.184 0.000 0.985 88 L HN 0.222 nan 8.230 nan 0.000 0.456 89 N N 0.964 119.748 118.700 0.139 0.000 2.420 89 N HA -0.047 4.692 4.740 -0.001 0.000 0.262 89 N C 1.064 176.675 175.510 0.169 0.000 1.144 89 N CA 0.136 53.258 53.050 0.120 0.000 0.952 89 N CB 1.024 39.564 38.487 0.087 0.000 1.081 89 N HN -0.064 nan 8.380 nan 0.000 0.480 90 R N 4.299 124.782 120.500 -0.028 0.000 2.117 90 R HA -0.086 4.254 4.340 -0.001 0.000 0.243 90 R C 1.480 177.684 176.300 -0.160 0.000 1.143 90 R CA 2.089 57.960 56.100 -0.381 0.000 0.968 90 R CB -0.647 29.443 30.300 -0.349 0.000 0.863 90 R HN 0.659 nan 8.270 nan 0.000 0.444 91 A N -0.759 122.043 122.820 -0.031 0.000 2.066 91 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 91 A C 1.302 178.932 177.584 0.077 0.000 1.157 91 A CA 1.411 53.429 52.037 -0.031 0.000 0.670 91 A CB -0.135 18.846 19.000 -0.031 0.000 0.804 91 A HN 0.538 nan 8.150 nan 0.000 0.453 92 E N -2.827 117.525 120.200 0.253 0.000 3.376 92 E HA 0.432 4.782 4.350 -0.001 0.000 0.294 92 E C 1.118 178.184 176.600 0.775 0.000 0.882 92 E CA 0.012 56.648 56.400 0.392 0.000 1.130 92 E CB 0.007 29.842 29.700 0.225 0.000 2.830 92 E HN 0.565 nan 8.360 nan 0.000 0.562 93 G N 0.677 109.839 108.800 0.604 0.000 2.159 93 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.256 93 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.256 93 G C -0.130 174.942 174.900 0.287 0.000 0.977 93 G CA 0.219 45.706 45.100 0.644 0.000 0.652 93 G HN 0.619 nan 8.290 nan 0.000 0.531 94 A N -0.676 122.201 122.820 0.095 0.000 2.488 94 A HA 0.874 5.193 4.320 -0.001 0.000 0.298 94 A C -0.756 176.699 177.584 -0.215 0.000 1.044 94 A CA -0.517 51.332 52.037 -0.313 0.000 0.693 94 A CB 1.492 19.939 19.000 -0.921 0.000 1.272 94 A HN 0.883 nan 8.150 nan 0.000 0.402 95 L N 1.396 122.466 121.223 -0.255 0.000 2.370 95 L HA 0.695 5.035 4.340 -0.001 0.000 0.266 95 L C -0.983 175.706 176.870 -0.302 0.000 1.002 95 L CA -0.812 53.875 54.840 -0.255 0.000 0.818 95 L CB 2.221 44.117 42.059 -0.272 0.000 1.325 95 L HN 0.657 nan 8.230 nan 0.000 0.418 96 L N 3.513 124.556 121.223 -0.300 0.000 2.316 96 L HA 0.638 4.978 4.340 -0.001 0.000 0.280 96 L C -1.012 175.612 176.870 -0.411 0.000 1.006 96 L CA 0.149 54.803 54.840 -0.310 0.000 0.836 96 L CB 0.867 42.800 42.059 -0.211 0.000 1.221 96 L HN 0.380 nan 8.230 nan 0.000 0.418 97 I N 5.804 125.981 120.570 -0.655 0.000 2.530 97 I HA 0.568 4.738 4.170 -0.001 0.000 0.297 97 I C -0.676 175.124 176.117 -0.529 0.000 1.011 97 I CA -0.684 60.160 61.300 -0.760 0.000 1.107 97 I CB 1.955 39.182 38.000 -1.287 0.000 1.285 97 I HN 0.759 nan 8.210 nan 0.000 0.436 98 N N 4.116 122.659 118.700 -0.262 0.000 2.825 98 N HA 0.695 5.434 4.740 -0.001 0.000 0.253 98 N C -1.843 173.732 175.510 0.109 0.000 1.426 98 N CA -0.744 52.284 53.050 -0.036 0.000 0.851 98 N CB 2.315 40.779 38.487 -0.039 0.000 1.470 98 N HN 0.572 nan 8.380 nan 0.000 0.517 99 A N 0.720 123.639 122.820 0.164 0.000 2.335 99 A HA 0.544 4.864 4.320 -0.001 0.000 0.304 99 A C -0.409 177.250 177.584 0.124 0.000 1.118 99 A CA -0.683 51.481 52.037 0.213 0.000 0.757 99 A CB 0.975 20.089 19.000 0.190 0.000 1.188 99 A HN 0.448 nan 8.150 nan 0.000 0.460 100 V N 2.475 122.457 119.914 0.113 0.000 2.557 100 V HA 0.364 4.484 4.120 -0.001 0.000 0.301 100 V C 1.595 177.733 176.094 0.073 0.000 1.026 100 V CA 2.145 64.491 62.300 0.076 0.000 1.137 100 V CB 0.216 32.081 31.823 0.069 0.000 0.917 100 V HN 2.031 nan 8.190 nan 0.000 0.484 101 G N 3.846 112.679 108.800 0.056 0.000 2.232 101 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 101 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 101 G C 0.018 174.948 174.900 0.050 0.000 0.996 101 G CA -0.083 45.047 45.100 0.050 0.000 0.626 101 G HN 0.844 nan 8.290 nan 0.000 0.509 102 V N 2.516 122.466 119.914 0.060 0.000 2.277 102 V HA 0.567 4.686 4.120 -0.001 0.000 0.269 102 V C 0.017 176.140 176.094 0.048 0.000 1.036 102 V CA 0.444 62.779 62.300 0.058 0.000 0.821 102 V CB 1.137 33.006 31.823 0.077 0.000 1.052 102 V HN 0.552 nan 8.190 nan 0.000 0.462 103 D N 0.974 121.393 120.400 0.033 0.000 2.848 103 D HA 0.181 4.820 4.640 -0.001 0.000 0.303 103 D C -0.465 175.843 176.300 0.014 0.000 1.665 103 D CA -0.272 53.743 54.000 0.024 0.000 0.807 103 D CB 0.142 40.955 40.800 0.021 0.000 1.288 103 D HN 0.493 nan 8.370 nan 0.000 0.441 104 D N -0.984 119.424 120.400 0.012 0.000 2.756 104 D HA 0.224 4.863 4.640 -0.001 0.000 0.226 104 D C 0.777 177.079 176.300 0.002 0.000 1.186 104 D CA -0.918 53.085 54.000 0.005 0.000 0.845 104 D CB 2.617 43.420 40.800 0.005 0.000 1.610 104 D HN -0.187 nan 8.370 nan 0.000 0.465 105 V N 3.221 123.133 119.914 -0.003 0.000 2.546 105 V HA -0.199 3.920 4.120 -0.001 0.000 0.254 105 V C 1.995 178.085 176.094 -0.007 0.000 1.076 105 V CA 2.193 64.489 62.300 -0.007 0.000 1.087 105 V CB -0.458 31.360 31.823 -0.009 0.000 0.674 105 V HN 0.595 nan 8.190 nan 0.000 0.470 106 K N 0.672 121.070 120.400 -0.004 0.000 2.280 106 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 106 K C 1.692 178.289 176.600 -0.005 0.000 1.047 106 K CA 1.492 57.776 56.287 -0.004 0.000 0.942 106 K CB -0.294 32.205 32.500 -0.002 0.000 0.739 106 K HN 0.704 nan 8.250 nan 0.000 0.457 107 Q N -0.735 119.064 119.800 -0.002 0.000 2.237 107 Q HA 0.299 4.639 4.340 -0.001 0.000 0.252 107 Q C 1.068 177.062 176.000 -0.009 0.000 0.877 107 Q CA 0.154 55.957 55.803 -0.001 0.000 1.011 107 Q CB 0.740 29.485 28.738 0.011 0.000 1.118 107 Q HN 0.276 nan 8.270 nan 0.000 0.458 108 A N 1.061 123.870 122.820 -0.019 0.000 1.908 108 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 108 A C 1.483 179.031 177.584 -0.060 0.000 1.181 108 A CA 1.827 53.841 52.037 -0.038 0.000 0.627 108 A CB -0.157 18.821 19.000 -0.036 0.000 0.818 108 A HN 0.278 nan 8.150 nan 0.000 0.445 109 D N -0.330 120.042 120.400 -0.047 0.000 2.117 109 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 109 D C 1.915 178.186 176.300 -0.049 0.000 0.987 109 D CA 1.600 55.566 54.000 -0.057 0.000 0.829 109 D CB -0.359 40.424 40.800 -0.029 0.000 0.961 109 D HN 0.599 nan 8.370 nan 0.000 0.460 110 E N -0.221 119.969 120.200 -0.017 0.000 2.150 110 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 110 E C 2.165 178.784 176.600 0.032 0.000 0.985 110 E CA 0.645 57.058 56.400 0.022 0.000 0.814 110 E CB -0.091 29.632 29.700 0.039 0.000 0.752 110 E HN 0.304 nan 8.360 nan 0.000 0.466 111 M N -0.165 119.428 119.600 -0.012 0.000 2.117 111 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 111 M C 2.159 178.385 176.300 -0.124 0.000 1.065 111 M CA 1.058 56.338 55.300 -0.034 0.000 1.114 111 M CB -0.133 32.443 32.600 -0.039 0.000 1.361 111 M HN 0.036 nan 8.290 nan 0.000 0.408 112 V N 0.735 120.535 119.914 -0.188 0.000 2.343 112 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 112 V C 2.203 178.176 176.094 -0.202 0.000 1.051 112 V CA 1.811 63.912 62.300 -0.332 0.000 1.036 112 V CB -0.738 30.766 31.823 -0.533 0.000 0.654 112 V HN 0.454 nan 8.190 nan 0.000 0.451 113 K N -0.361 119.995 120.400 -0.072 0.000 2.026 113 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 113 K C 2.135 178.833 176.600 0.163 0.000 1.048 113 K CA 1.567 57.887 56.287 0.055 0.000 0.929 113 K CB -0.457 32.090 32.500 0.079 0.000 0.713 113 K HN 0.296 nan 8.250 nan 0.000 0.439 114 L N 1.271 122.578 121.223 0.140 0.000 1.989 114 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 114 L C 2.268 179.056 176.870 -0.136 0.000 1.071 114 L CA 1.981 56.807 54.840 -0.023 0.000 0.749 114 L CB -0.687 41.372 42.059 -0.000 0.000 0.890 114 L HN 0.139 nan 8.230 nan 0.000 0.431 115 A N -1.701 120.941 122.820 -0.296 0.000 1.933 115 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 115 A C 2.247 179.662 177.584 -0.281 0.000 1.175 115 A CA 2.194 53.842 52.037 -0.649 0.000 0.628 115 A CB -1.210 17.280 19.000 -0.850 0.000 0.814 115 A HN 0.539 nan 8.150 nan 0.000 0.444 116 T N 0.413 114.898 114.554 -0.115 0.000 2.708 116 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 116 T C 2.260 176.998 174.700 0.063 0.000 1.037 116 T CA 1.709 63.845 62.100 0.060 0.000 1.146 116 T CB -0.533 68.354 68.868 0.032 0.000 0.865 116 T HN 0.612 nan 8.240 nan 0.000 0.435 117 A N 1.047 123.871 122.820 0.007 0.000 1.883 117 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 117 A C 2.613 180.179 177.584 -0.030 0.000 1.186 117 A CA 1.757 53.794 52.037 0.001 0.000 0.624 117 A CB -1.161 17.828 19.000 -0.019 0.000 0.822 117 A HN 0.354 nan 8.150 nan 0.000 0.444 118 V N -0.227 119.656 119.914 -0.052 0.000 2.295 118 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 118 V C 3.076 179.121 176.094 -0.082 0.000 1.049 118 V CA 2.024 64.315 62.300 -0.014 0.000 1.024 118 V CB -1.332 30.595 31.823 0.173 0.000 0.648 118 V HN 0.637 nan 8.190 nan 0.000 0.447 119 A N -0.966 121.769 122.820 -0.142 0.000 1.908 119 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 119 A C 2.001 179.341 177.584 -0.406 0.000 1.181 119 A CA 1.764 53.584 52.037 -0.361 0.000 0.627 119 A CB -0.780 18.016 19.000 -0.340 0.000 0.818 119 A HN 0.721 nan 8.150 nan 0.000 0.445 120 H N -0.945 118.018 119.070 -0.177 0.000 2.556 120 H HA 0.166 4.722 4.556 -0.001 0.000 0.268 120 H C 1.528 176.887 175.328 0.052 0.000 0.996 120 H CA 0.593 56.537 56.048 -0.174 0.000 1.157 120 H CB 0.057 29.464 29.762 -0.592 0.000 1.355 120 H HN 0.406 nan 8.280 nan 0.000 0.597 121 L N 0.669 121.932 121.223 0.066 0.000 2.341 121 L HA -0.061 4.278 4.340 -0.001 0.000 0.214 121 L C 1.705 178.611 176.870 0.059 0.000 1.115 121 L CA 0.559 55.447 54.840 0.080 0.000 0.820 121 L CB 0.102 42.172 42.059 0.018 0.000 0.944 121 L HN 0.219 nan 8.230 nan 0.000 0.452 122 I N -4.426 116.141 120.570 -0.006 0.000 4.139 122 I HA 0.538 4.708 4.170 -0.001 0.000 0.335 122 I C 0.756 176.971 176.117 0.163 0.000 1.327 122 I CA -0.041 61.266 61.300 0.011 0.000 1.112 122 I CB 0.363 38.285 38.000 -0.130 0.000 1.058 122 I HN -0.041 nan 8.210 nan 0.000 0.396 123 G N 0.643 109.508 108.800 0.107 0.000 2.435 123 G HA2 0.443 4.403 3.960 -0.001 0.000 0.228 123 G HA3 0.443 4.403 3.960 -0.001 0.000 0.228 123 G C -1.620 173.251 174.900 -0.048 0.000 1.198 123 G CA -0.829 44.345 45.100 0.123 0.000 0.948 123 G HN 0.262 nan 8.290 nan 0.000 0.487 124 R N 0.050 120.349 120.500 -0.335 0.000 2.564 124 R HA 0.597 4.936 4.340 -0.001 0.000 0.284 124 R C -1.074 175.049 176.300 -0.294 0.000 1.031 124 R CA -0.423 55.482 56.100 -0.325 0.000 0.904 124 R CB 1.826 32.071 30.300 -0.093 0.000 1.199 124 R HN 0.535 nan 8.270 nan 0.000 0.443 125 S N 2.757 118.379 115.700 -0.130 0.000 2.523 125 S HA 0.253 4.723 4.470 -0.001 0.000 0.275 125 S C -0.195 174.480 174.600 0.126 0.000 1.281 125 S CA -0.658 57.572 58.200 0.049 0.000 1.050 125 S CB 0.686 64.049 63.200 0.273 0.000 0.937 125 S HN 0.484 nan 8.310 nan 0.000 0.492 126 N N 1.488 120.231 118.700 0.072 0.000 2.483 126 N HA 0.240 4.979 4.740 -0.001 0.000 0.269 126 N C -0.251 175.371 175.510 0.188 0.000 1.209 126 N CA -0.519 52.621 53.050 0.150 0.000 0.969 126 N CB 0.199 38.749 38.487 0.104 0.000 1.173 126 N HN 0.585 nan 8.380 nan 0.000 0.475 127 F N 1.020 121.016 119.950 0.075 0.000 2.629 127 F HA -0.073 4.453 4.527 -0.001 0.000 0.377 127 F C 0.641 176.455 175.800 0.024 0.000 1.101 127 F CA 0.385 58.414 58.000 0.049 0.000 1.301 127 F CB 0.386 39.409 39.000 0.037 0.000 1.062 127 F HN 0.296 nan 8.300 nan 0.000 0.583 128 D N 5.002 125.024 120.400 -0.630 0.000 2.381 128 D HA 0.338 4.978 4.640 -0.001 0.000 0.235 128 D C 0.486 176.320 176.300 -0.777 0.000 1.068 128 D CA 0.048 53.767 54.000 -0.470 0.000 0.832 128 D CB 1.884 42.497 40.800 -0.311 0.000 1.101 128 D HN 0.757 nan 8.370 nan 0.000 0.515 129 A N 4.708 127.316 122.820 -0.353 0.000 2.019 129 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 129 A C 1.973 179.477 177.584 -0.133 0.000 1.164 129 A CA 0.941 52.883 52.037 -0.158 0.000 0.644 129 A CB -0.236 18.836 19.000 0.120 0.000 0.805 129 A HN 0.612 nan 8.150 nan 0.000 0.449 130 M N 0.245 119.790 119.600 -0.092 0.000 2.254 130 M HA -0.073 4.407 4.480 -0.001 0.000 0.265 130 M C 2.124 178.333 176.300 -0.152 0.000 1.066 130 M CA 1.950 57.237 55.300 -0.021 0.000 1.123 130 M CB -1.081 31.637 32.600 0.196 0.000 1.388 130 M HN 0.637 nan 8.290 nan 0.000 0.425 131 S N -2.031 113.484 115.700 -0.309 0.000 2.520 131 S HA 0.362 4.832 4.470 -0.001 0.000 0.219 131 S C 1.483 175.859 174.600 -0.373 0.000 1.028 131 S CA 0.508 58.480 58.200 -0.379 0.000 0.921 131 S CB 0.346 63.219 63.200 -0.544 0.000 0.844 131 S HN 0.561 nan 8.310 nan 0.000 0.495 132 G N 1.059 109.571 108.800 -0.480 0.000 2.143 132 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.248 132 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.248 132 G C -0.107 174.561 174.900 -0.387 0.000 0.991 132 G CA 0.464 45.325 45.100 -0.398 0.000 0.689 132 G HN 0.564 nan 8.290 nan 0.000 0.522 133 Q N -1.932 117.538 119.800 -0.550 0.000 2.892 133 Q HA 0.507 4.847 4.340 -0.001 0.000 0.307 133 Q C 1.012 176.810 176.000 -0.338 0.000 1.039 133 Q CA -0.340 55.217 55.803 -0.409 0.000 0.792 133 Q CB 0.202 28.553 28.738 -0.646 0.000 1.504 133 Q HN 0.574 nan 8.270 nan 0.000 0.487 134 Y N -0.844 119.346 120.300 -0.182 0.000 2.583 134 Y HA 0.130 4.680 4.550 -0.001 0.000 0.293 134 Y C 0.068 175.983 175.900 0.024 0.000 1.157 134 Y CA -0.069 58.013 58.100 -0.030 0.000 1.315 134 Y CB -0.101 38.399 38.460 0.067 0.000 1.021 134 Y HN 0.451 nan 8.280 nan 0.000 0.536 135 Y N -0.768 119.162 120.300 -0.617 0.000 2.615 135 Y HA 0.906 5.456 4.550 -0.001 0.000 0.341 135 Y C -1.202 174.442 175.900 -0.427 0.000 1.089 135 Y CA -2.388 55.413 58.100 -0.499 0.000 1.049 135 Y CB 1.104 39.166 38.460 -0.663 0.000 1.296 135 Y HN 0.002 nan 8.280 nan 0.000 0.470 136 A N 2.309 124.967 122.820 -0.270 0.000 2.422 136 A HA 0.830 5.149 4.320 -0.001 0.000 0.302 136 A C -1.283 176.020 177.584 -0.468 0.000 1.041 136 A CA -1.129 50.589 52.037 -0.532 0.000 0.708 136 A CB 1.487 20.129 19.000 -0.596 0.000 1.257 136 A HN 0.827 nan 8.150 nan 0.000 0.414 137 R N 0.696 120.858 120.500 -0.564 0.000 2.445 137 R HA 0.677 5.016 4.340 -0.001 0.000 0.308 137 R C -1.741 174.182 176.300 -0.629 0.000 0.961 137 R CA -0.153 55.721 56.100 -0.377 0.000 0.862 137 R CB 1.386 31.605 30.300 -0.136 0.000 1.144 137 R HN 0.589 nan 8.270 nan 0.000 0.447 138 F N 1.163 121.098 119.950 -0.024 0.000 2.540 138 F HA 0.436 4.962 4.527 -0.001 0.000 0.317 138 F C -0.293 175.491 175.800 -0.027 0.000 1.104 138 F CA -1.037 56.947 58.000 -0.026 0.000 0.913 138 F CB 1.903 40.891 39.000 -0.021 0.000 1.170 138 F HN 0.039 nan 8.300 nan 0.000 0.450 139 V N 3.599 123.606 119.914 0.155 0.000 2.448 139 V HA 0.589 4.708 4.120 -0.001 0.000 0.295 139 V C -0.749 175.386 176.094 0.068 0.000 1.025 139 V CA -0.913 61.432 62.300 0.075 0.000 0.859 139 V CB 1.841 33.687 31.823 0.038 0.000 0.988 139 V HN 0.615 nan 8.190 nan 0.000 0.431 140 V N 3.905 123.834 119.914 0.025 0.000 2.384 140 V HA 0.920 5.039 4.120 -0.001 0.000 0.287 140 V C -0.565 175.539 176.094 0.015 0.000 1.020 140 V CA -0.437 61.874 62.300 0.019 0.000 0.850 140 V CB 1.159 32.971 31.823 -0.017 0.000 0.987 140 V HN 1.042 nan 8.190 nan 0.000 0.436 141 K N 2.915 123.345 120.400 0.050 0.000 2.615 141 K HA 0.523 4.843 4.320 -0.001 0.000 0.291 141 K C -0.557 176.086 176.600 0.072 0.000 1.017 141 K CA -0.824 55.497 56.287 0.058 0.000 0.882 141 K CB 1.135 33.660 32.500 0.041 0.000 1.522 141 K HN 0.469 nan 8.250 nan 0.000 0.412 142 N N -0.486 118.258 118.700 0.074 0.000 2.714 142 N HA -0.136 4.603 4.740 -0.001 0.000 0.253 142 N C -0.427 175.125 175.510 0.069 0.000 1.024 142 N CA 1.035 54.122 53.050 0.062 0.000 0.726 142 N CB -1.546 36.968 38.487 0.044 0.000 0.908 142 N HN 0.444 nan 8.380 nan 0.000 0.542 150 L N 2.783 123.984 121.223 -0.036 0.000 2.291 150 L HA 0.081 4.421 4.340 -0.001 0.000 0.214 150 L C 1.918 178.715 176.870 -0.120 0.000 1.120 150 L CA 1.897 56.662 54.840 -0.125 0.000 0.799 150 L CB -0.486 41.561 42.059 -0.019 0.000 0.925 150 L HN 0.414 nan 8.230 nan 0.000 0.446 151 R N -1.216 119.242 120.500 -0.069 0.000 2.468 151 R HA 0.200 4.540 4.340 -0.001 0.000 0.280 151 R C 0.016 176.281 176.300 -0.060 0.000 0.963 151 R CA -0.212 55.870 56.100 -0.031 0.000 1.083 151 R CB -0.240 30.070 30.300 0.017 0.000 1.200 151 R HN 0.304 nan 8.270 nan 0.000 0.541 152 Q N 2.592 122.314 119.800 -0.130 0.000 2.289 152 Q HA 0.079 4.419 4.340 -0.001 0.000 0.273 152 Q C -1.538 174.298 176.000 -0.274 0.000 1.029 152 Q CA -1.621 54.088 55.803 -0.157 0.000 0.896 152 Q CB 1.000 29.648 28.738 -0.149 0.000 1.182 152 Q HN 0.013 nan 8.270 nan 0.000 0.385 153 P HA -0.248 nan 4.420 nan 0.000 0.216 153 P C 0.799 177.714 177.300 -0.641 0.000 1.150 153 P CA 1.472 63.991 63.100 -0.969 0.000 0.837 153 P CB 0.063 31.202 31.700 -0.935 0.000 0.786 154 H N -0.373 118.464 119.070 -0.387 0.000 2.545 154 H HA 0.058 4.613 4.556 -0.001 0.000 0.282 154 H C 0.739 175.937 175.328 -0.218 0.000 1.020 154 H CA 0.338 56.235 56.048 -0.252 0.000 1.243 154 H CB 0.215 29.876 29.762 -0.168 0.000 1.377 154 H HN -0.015 nan 8.280 nan 0.000 0.581 155 R N 1.266 121.610 120.500 -0.260 0.000 2.265 155 R HA 0.194 4.534 4.340 -0.001 0.000 0.314 155 R C -0.806 175.353 176.300 -0.235 0.000 1.053 155 R CA -0.377 55.565 56.100 -0.264 0.000 0.931 155 R CB 0.936 31.036 30.300 -0.333 0.000 1.024 155 R HN -0.062 nan 8.270 nan 0.000 0.457 156 V N 5.942 125.736 119.914 -0.200 0.000 2.555 156 V HA 0.055 4.175 4.120 -0.001 0.000 0.286 156 V C 0.563 176.587 176.094 -0.116 0.000 1.044 156 V CA -0.192 62.029 62.300 -0.132 0.000 1.026 156 V CB 1.165 32.922 31.823 -0.110 0.000 0.981 156 V HN 0.737 nan 8.190 nan 0.000 0.480 157 M N 5.188 124.742 119.600 -0.076 0.000 2.156 157 M HA 0.323 4.803 4.480 -0.001 0.000 0.345 157 M C 0.047 176.317 176.300 -0.049 0.000 1.398 157 M CA -0.108 55.144 55.300 -0.080 0.000 1.148 157 M CB 0.081 32.652 32.600 -0.047 0.000 1.663 157 M HN 0.647 nan 8.290 nan 0.000 0.464 158 E N 3.454 123.609 120.200 -0.075 0.000 2.437 158 E HA 0.143 4.492 4.350 -0.001 0.000 0.263 158 E C -0.725 175.905 176.600 0.051 0.000 1.030 158 E CA 0.244 56.621 56.400 -0.038 0.000 0.934 158 E CB 0.219 29.883 29.700 -0.059 0.000 0.943 158 E HN 0.673 nan 8.360 nan 0.000 0.444 159 L N 4.710 125.946 121.223 0.021 0.000 2.525 159 L HA 0.091 4.431 4.340 -0.001 0.000 0.278 159 L C 0.487 177.392 176.870 0.058 0.000 1.218 159 L CA 0.514 55.345 54.840 -0.014 0.000 0.878 159 L CB -0.199 41.816 42.059 -0.074 0.000 1.127 159 L HN 0.654 nan 8.230 nan 0.000 0.492 160 H N 1.083 120.017 119.070 -0.225 0.000 2.902 160 H HA 0.420 4.975 4.556 -0.001 0.000 0.297 160 H C -1.585 173.639 175.328 -0.174 0.000 1.406 160 H CA -1.211 54.727 56.048 -0.183 0.000 1.134 160 H CB 0.902 30.495 29.762 -0.282 0.000 1.833 160 H HN 0.462 nan 8.280 nan 0.000 0.527 161 N N 0.066 118.750 118.700 -0.027 0.000 2.430 161 N HA 0.271 5.011 4.740 -0.001 0.000 0.298 161 N C -0.994 174.586 175.510 0.117 0.000 1.130 161 N CA -0.595 52.456 53.050 0.002 0.000 0.894 161 N CB 1.332 39.837 38.487 0.030 0.000 1.209 161 N HN 0.405 nan 8.380 nan 0.000 0.503 162 D N -0.627 119.847 120.400 0.125 0.000 2.387 162 D HA 0.407 5.047 4.640 -0.001 0.000 0.251 162 D C 1.113 177.400 176.300 -0.021 0.000 1.141 162 D CA 0.269 54.346 54.000 0.127 0.000 0.987 162 D CB 0.748 41.610 40.800 0.103 0.000 1.116 162 D HN 0.717 nan 8.370 nan 0.000 0.491 163 G N -0.226 108.507 108.800 -0.112 0.000 2.179 163 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 163 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 163 G C 0.992 175.713 174.900 -0.299 0.000 1.010 163 G CA 1.264 46.196 45.100 -0.280 0.000 0.736 163 G HN 0.591 nan 8.290 nan 0.000 0.513 164 T N -2.403 112.051 114.554 -0.167 0.000 3.055 164 T HA 0.068 4.417 4.350 -0.001 0.000 0.265 164 T C 1.802 176.480 174.700 -0.037 0.000 1.111 164 T CA 1.658 63.681 62.100 -0.129 0.000 1.118 164 T CB -0.292 68.574 68.868 -0.004 0.000 0.909 164 T HN 1.156 nan 8.240 nan 0.000 0.501 165 Y N 1.409 121.730 120.300 0.035 0.000 2.524 165 Y HA 0.660 5.209 4.550 -0.001 0.000 0.266 165 Y C 0.138 176.029 175.900 -0.014 0.000 1.180 165 Y CA -1.722 56.388 58.100 0.017 0.000 1.244 165 Y CB -0.751 37.644 38.460 -0.109 0.000 1.125 165 Y HN 0.234 nan 8.280 nan 0.000 0.524 166 V N -3.563 116.262 119.914 -0.148 0.000 3.113 166 V HA 0.494 4.613 4.120 -0.001 0.000 0.316 166 V C 0.760 176.819 176.094 -0.058 0.000 1.125 166 V CA -0.894 61.360 62.300 -0.077 0.000 1.026 166 V CB 2.218 33.961 31.823 -0.133 0.000 1.080 166 V HN -0.005 nan 8.190 nan 0.000 0.444 167 E N -0.029 120.158 120.200 -0.022 0.000 2.072 167 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 167 E C 0.655 177.214 176.600 -0.068 0.000 0.982 167 E CA 0.755 57.146 56.400 -0.016 0.000 0.803 167 E CB 0.062 29.769 29.700 0.011 0.000 0.755 167 E HN 0.760 nan 8.360 nan 0.000 0.453 168 E N 1.042 121.195 120.200 -0.079 0.000 2.398 168 E HA 0.059 4.408 4.350 -0.001 0.000 0.263 168 E C 0.314 176.836 176.600 -0.129 0.000 1.046 168 E CA -0.149 56.191 56.400 -0.099 0.000 0.908 168 E CB 0.773 30.413 29.700 -0.101 0.000 0.963 168 E HN 0.011 nan 8.360 nan 0.000 0.431 169 I N 2.345 122.842 120.570 -0.121 0.000 2.441 169 I HA 0.034 4.204 4.170 -0.001 0.000 0.287 169 I C 0.660 176.698 176.117 -0.131 0.000 1.049 169 I CA 0.035 61.255 61.300 -0.134 0.000 1.381 169 I CB 0.596 38.538 38.000 -0.097 0.000 1.409 169 I HN 0.183 nan 8.210 nan 0.000 0.523 170 T N 6.246 120.697 114.554 -0.171 0.000 2.727 170 T HA 0.150 4.500 4.350 -0.001 0.000 0.298 170 T C 0.966 175.502 174.700 -0.273 0.000 0.942 170 T CA -0.379 61.590 62.100 -0.219 0.000 0.997 170 T CB 0.702 69.439 68.868 -0.217 0.000 0.917 170 T HN 0.423 nan 8.240 nan 0.000 0.487 171 D N 1.885 122.050 120.400 -0.391 0.000 2.213 171 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 171 D C 0.420 176.371 176.300 -0.582 0.000 0.961 171 D CA 1.117 54.766 54.000 -0.585 0.000 0.853 171 D CB 0.385 40.514 40.800 -1.117 0.000 0.967 171 D HN 0.723 nan 8.370 nan 0.000 0.496 172 Y N -1.330 118.668 120.300 -0.505 0.000 2.545 172 Y HA 0.631 5.180 4.550 -0.001 0.000 0.348 172 Y C -1.046 174.735 175.900 -0.198 0.000 1.002 172 Y CA -1.316 56.600 58.100 -0.305 0.000 1.039 172 Y CB 1.368 39.719 38.460 -0.181 0.000 1.271 172 Y HN -0.393 nan 8.280 nan 0.000 0.467 173 V N 4.300 124.225 119.914 0.018 0.000 2.588 173 V HA 0.453 4.572 4.120 -0.001 0.000 0.304 173 V C -0.957 175.146 176.094 0.015 0.000 1.042 173 V CA -0.812 61.440 62.300 -0.080 0.000 0.877 173 V CB 1.777 33.416 31.823 -0.307 0.000 0.996 173 V HN 0.867 nan 8.190 nan 0.000 0.425 174 L N 5.945 127.202 121.223 0.056 0.000 2.349 174 L HA 0.714 5.054 4.340 -0.001 0.000 0.278 174 L C -0.858 176.018 176.870 0.010 0.000 0.996 174 L CA -0.348 54.532 54.840 0.065 0.000 0.825 174 L CB 1.426 43.533 42.059 0.080 0.000 1.243 174 L HN 0.677 nan 8.230 nan 0.000 0.412 175 M N 6.645 126.257 119.600 0.021 0.000 2.093 175 M HA 0.420 4.900 4.480 -0.001 0.000 0.297 175 M C -0.863 175.479 176.300 0.070 0.000 0.938 175 M CA -0.195 55.117 55.300 0.020 0.000 0.920 175 M CB 2.052 34.640 32.600 -0.021 0.000 1.517 175 M HN 0.575 nan 8.290 nan 0.000 0.427 176 M N 2.869 122.499 119.600 0.049 0.000 2.404 176 M HA 0.489 4.969 4.480 -0.001 0.000 0.338 176 M C -0.621 175.705 176.300 0.043 0.000 1.150 176 M CA -0.678 54.666 55.300 0.072 0.000 1.016 176 M CB 1.397 33.987 32.600 -0.017 0.000 1.672 176 M HN 0.383 nan 8.290 nan 0.000 0.448 177 K N 4.293 124.720 120.400 0.046 0.000 2.267 177 K HA 0.278 4.597 4.320 -0.001 0.000 0.282 177 K C 0.055 176.662 176.600 0.012 0.000 1.078 177 K CA -0.112 56.186 56.287 0.018 0.000 0.903 177 K CB 0.342 32.846 32.500 0.006 0.000 1.111 177 K HN 0.682 nan 8.250 nan 0.000 0.475 178 I N 1.411 121.982 120.570 0.001 0.000 2.731 178 I HA 0.109 4.279 4.170 -0.001 0.000 0.260 178 I C 0.162 176.273 176.117 -0.009 0.000 1.138 178 I CA 0.597 61.892 61.300 -0.007 0.000 1.461 178 I CB -0.595 37.395 38.000 -0.016 0.000 1.128 178 I HN 0.636 nan 8.210 nan 0.000 0.438 179 D N -0.111 120.280 120.400 -0.014 0.000 2.655 179 D HA 0.382 5.021 4.640 -0.001 0.000 0.229 179 D C -1.219 175.061 176.300 -0.034 0.000 1.229 179 D CA -0.307 53.681 54.000 -0.020 0.000 0.807 179 D CB 2.271 43.060 40.800 -0.018 0.000 1.514 179 D HN -0.002 nan 8.370 nan 0.000 0.444 180 E N 1.539 121.717 120.200 -0.037 0.000 2.334 180 E HA 0.286 4.636 4.350 -0.001 0.000 0.280 180 E C -1.467 175.102 176.600 -0.052 0.000 0.899 180 E CA -0.670 55.698 56.400 -0.054 0.000 0.813 180 E CB 0.893 30.563 29.700 -0.051 0.000 1.318 180 E HN 0.175 nan 8.360 nan 0.000 0.399 181 Q N 2.812 122.576 119.800 -0.060 0.000 2.323 181 Q HA 0.359 4.698 4.340 -0.001 0.000 0.271 181 Q C -0.537 175.405 176.000 -0.096 0.000 1.048 181 Q CA -0.730 55.035 55.803 -0.063 0.000 0.792 181 Q CB 1.778 30.490 28.738 -0.042 0.000 1.280 181 Q HN 0.651 nan 8.270 nan 0.000 0.441 182 N N 1.040 119.655 118.700 -0.141 0.000 2.714 182 N HA -0.212 4.528 4.740 -0.001 0.000 0.252 182 N C -0.640 174.774 175.510 -0.160 0.000 1.014 182 N CA 0.582 53.480 53.050 -0.254 0.000 0.735 182 N CB -0.581 37.585 38.487 -0.535 0.000 0.924 182 N HN 0.460 nan 8.380 nan 0.000 0.540 183 M N 1.471 121.015 119.600 -0.093 0.000 2.114 183 M HA 0.227 4.707 4.480 -0.001 0.000 0.332 183 M C -0.930 175.362 176.300 -0.012 0.000 1.014 183 M CA -0.439 54.829 55.300 -0.052 0.000 0.956 183 M CB 1.165 33.708 32.600 -0.095 0.000 1.551 183 M HN -0.025 nan 8.290 nan 0.000 0.427 184 Q N 4.065 123.895 119.800 0.049 0.000 2.341 184 Q HA 0.765 5.105 4.340 -0.001 0.000 0.268 184 Q C 0.405 176.470 176.000 0.107 0.000 1.013 184 Q CA 0.050 55.891 55.803 0.062 0.000 0.798 184 Q CB 1.083 29.863 28.738 0.069 0.000 1.253 184 Q HN 1.062 nan 8.270 nan 0.000 0.457 185 G N 1.194 110.038 108.800 0.073 0.000 2.568 185 G HA2 0.075 4.035 3.960 -0.001 0.000 0.222 185 G HA3 0.075 4.035 3.960 -0.001 0.000 0.222 185 G C 0.400 175.359 174.900 0.097 0.000 1.321 185 G CA 0.092 45.246 45.100 0.091 0.000 0.893 185 G HN 1.533 nan 8.290 nan 0.000 0.569 186 G N -1.339 107.547 108.800 0.142 0.000 2.147 186 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.244 186 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.244 186 G C 0.286 175.207 174.900 0.035 0.000 1.005 186 G CA 1.079 46.243 45.100 0.108 0.000 0.713 186 G HN 1.549 nan 8.290 nan 0.000 0.515 187 N N 0.594 119.314 118.700 0.034 0.000 2.416 187 N HA 0.369 5.109 4.740 -0.001 0.000 0.246 187 N C 0.664 176.187 175.510 0.023 0.000 1.260 187 N CA 0.383 53.444 53.050 0.018 0.000 0.897 187 N CB 0.661 39.159 38.487 0.017 0.000 1.110 187 N HN 0.243 nan 8.380 nan 0.000 0.439 188 S N 0.893 116.601 115.700 0.014 0.000 2.549 188 S HA 0.263 4.733 4.470 -0.001 0.000 0.279 188 S C 0.255 174.875 174.600 0.033 0.000 1.321 188 S CA -0.466 57.749 58.200 0.026 0.000 1.054 188 S CB 0.204 63.408 63.200 0.008 0.000 0.899 188 S HN 0.236 nan 8.310 nan 0.000 0.497 189 L N 4.009 125.261 121.223 0.049 0.000 2.309 189 L HA 0.597 4.937 4.340 -0.001 0.000 0.282 189 L C -0.533 176.390 176.870 0.088 0.000 1.036 189 L CA -0.487 54.386 54.840 0.055 0.000 0.806 189 L CB 0.771 42.851 42.059 0.036 0.000 1.220 189 L HN 0.401 nan 8.230 nan 0.000 0.429 190 L N 4.043 125.344 121.223 0.130 0.000 2.388 190 L HA 0.607 4.946 4.340 -0.001 0.000 0.264 190 L C -1.260 175.799 176.870 0.314 0.000 0.998 190 L CA -0.724 54.265 54.840 0.248 0.000 0.817 190 L CB 2.662 44.872 42.059 0.252 0.000 1.338 190 L HN 0.353 nan 8.230 nan 0.000 0.414 191 L N 2.408 123.843 121.223 0.353 0.000 2.491 191 L HA 0.419 4.758 4.340 -0.001 0.000 0.267 191 L C -0.763 176.143 176.870 0.060 0.000 0.971 191 L CA -0.172 54.774 54.840 0.177 0.000 0.857 191 L CB 1.236 43.289 42.059 -0.010 0.000 1.226 191 L HN 0.500 nan 8.230 nan 0.000 0.408 192 H N 5.173 124.034 119.070 -0.347 0.000 2.690 192 H HA 0.240 4.796 4.556 -0.001 0.000 0.314 192 H C 0.857 176.039 175.328 -0.244 0.000 1.069 192 H CA 0.175 55.750 56.048 -0.788 0.000 1.436 192 H CB 1.299 30.327 29.762 -1.223 0.000 1.462 192 H HN 0.846 nan 8.280 nan 0.000 0.511 193 L N 3.247 124.394 121.223 -0.127 0.000 2.081 193 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 193 L C 1.403 178.415 176.870 0.237 0.000 1.080 193 L CA 1.314 56.246 54.840 0.154 0.000 0.754 193 L CB -0.190 41.950 42.059 0.136 0.000 0.893 193 L HN 0.586 nan 8.230 nan 0.000 0.433 194 D N -0.468 120.117 120.400 0.308 0.000 2.378 194 D HA -0.099 4.541 4.640 -0.001 0.000 0.227 194 D C 1.104 177.436 176.300 0.053 0.000 1.012 194 D CA 0.724 54.805 54.000 0.134 0.000 0.905 194 D CB -0.045 40.784 40.800 0.048 0.000 0.895 194 D HN 0.348 nan 8.370 nan 0.000 0.532 195 D N -1.011 119.445 120.400 0.093 0.000 2.369 195 D HA -0.024 4.615 4.640 -0.001 0.000 0.211 195 D C 0.172 176.568 176.300 0.160 0.000 1.077 195 D CA -0.245 53.790 54.000 0.059 0.000 0.842 195 D CB 0.091 40.912 40.800 0.034 0.000 0.947 195 D HN 0.190 nan 8.370 nan 0.000 0.509 196 W N 4.210 125.502 121.300 -0.012 0.000 2.387 196 W HA 0.136 4.795 4.660 -0.001 0.000 0.310 196 W C 1.396 177.887 176.519 -0.046 0.000 1.181 196 W CA -1.205 56.133 57.345 -0.011 0.000 1.333 196 W CB 0.605 30.087 29.460 0.036 0.000 1.286 196 W HN -0.088 nan 8.180 nan 0.000 0.455 197 E N 2.753 122.881 120.200 -0.119 0.000 2.333 197 E HA -0.251 4.098 4.350 -0.001 0.000 0.198 197 E C 0.256 176.476 176.600 -0.633 0.000 1.007 197 E CA 1.619 57.800 56.400 -0.365 0.000 0.845 197 E CB -0.457 29.032 29.700 -0.351 0.000 0.766 197 E HN 0.804 nan 8.360 nan 0.000 0.507 198 H N -0.327 118.300 119.070 -0.739 0.000 2.549 198 H HA 0.177 4.732 4.556 -0.001 0.000 0.279 198 H C 1.544 176.253 175.328 -1.031 0.000 1.018 198 H CA -0.168 55.467 56.048 -0.689 0.000 1.175 198 H CB 0.630 30.224 29.762 -0.280 0.000 1.485 198 H HN 0.020 nan 8.280 nan 0.000 0.543 199 L N 1.206 121.752 121.223 -1.129 0.000 1.971 199 L HA -0.232 4.107 4.340 -0.001 0.000 0.215 199 L C 1.397 178.097 176.870 -0.282 0.000 1.072 199 L CA 1.974 56.397 54.840 -0.694 0.000 0.758 199 L CB -0.380 41.561 42.059 -0.197 0.000 0.889 199 L HN 0.207 nan 8.230 nan 0.000 0.433 200 D N -0.544 119.738 120.400 -0.196 0.000 2.104 200 D HA -0.242 4.398 4.640 -0.001 0.000 0.194 200 D C 2.043 178.311 176.300 -0.054 0.000 0.994 200 D CA 1.453 55.408 54.000 -0.075 0.000 0.830 200 D CB -0.591 40.166 40.800 -0.071 0.000 0.959 200 D HN 0.541 nan 8.370 nan 0.000 0.452 201 N N -0.047 118.584 118.700 -0.115 0.000 2.043 201 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 201 N C 1.880 177.272 175.510 -0.197 0.000 1.037 201 N CA 1.175 54.121 53.050 -0.174 0.000 0.851 201 N CB -0.209 38.118 38.487 -0.266 0.000 1.027 201 N HN 0.223 nan 8.380 nan 0.000 0.422 202 Y N -0.304 119.991 120.300 -0.007 0.000 2.263 202 Y HA -0.078 4.472 4.550 -0.001 0.000 0.292 202 Y C 2.183 178.106 175.900 0.038 0.000 1.130 202 Y CA 0.891 59.094 58.100 0.172 0.000 1.179 202 Y CB -0.631 37.977 38.460 0.248 0.000 0.998 202 Y HN 0.070 nan 8.280 nan 0.000 0.532 203 F N 1.765 121.511 119.950 -0.340 0.000 2.171 203 F HA -0.173 4.354 4.527 -0.001 0.000 0.300 203 F C 2.365 178.042 175.800 -0.205 0.000 1.090 203 F CA 1.468 59.123 58.000 -0.575 0.000 1.293 203 F CB -0.158 38.549 39.000 -0.488 0.000 1.013 203 F HN 0.004 nan 8.300 nan 0.000 0.486 204 R N -0.828 119.625 120.500 -0.078 0.000 2.313 204 R HA -0.009 4.331 4.340 -0.001 0.000 0.199 204 R C 0.201 176.433 176.300 -0.114 0.000 0.958 204 R CA 0.196 56.221 56.100 -0.124 0.000 1.047 204 R CB -1.100 29.178 30.300 -0.036 0.000 0.955 204 R HN 0.348 nan 8.270 nan 0.000 0.481 205 H N 1.235 120.230 119.070 -0.126 0.000 2.582 205 H HA 0.169 4.725 4.556 -0.001 0.000 0.345 205 H C -1.646 173.539 175.328 -0.237 0.000 1.104 205 H CA -1.716 54.252 56.048 -0.133 0.000 1.390 205 H CB 1.578 31.345 29.762 0.008 0.000 1.461 205 H HN -0.161 nan 8.280 nan 0.000 0.551 206 P HA -0.193 nan 4.420 nan 0.000 0.217 206 P C 1.253 178.449 177.300 -0.174 0.000 1.148 206 P CA 1.247 64.201 63.100 -0.244 0.000 0.828 206 P CB 0.196 31.724 31.700 -0.286 0.000 0.783 207 L N -1.474 119.639 121.223 -0.184 0.000 2.362 207 L HA -0.095 4.245 4.340 -0.001 0.000 0.219 207 L C 2.362 178.982 176.870 -0.417 0.000 1.134 207 L CA 0.914 55.438 54.840 -0.526 0.000 0.807 207 L CB -0.951 40.360 42.059 -1.246 0.000 0.927 207 L HN -0.034 nan 8.230 nan 0.000 0.447 208 A N 0.305 123.024 122.820 -0.168 0.000 1.978 208 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 208 A C 2.275 180.015 177.584 0.258 0.000 1.170 208 A CA 1.477 53.712 52.037 0.330 0.000 0.636 208 A CB -0.323 18.744 19.000 0.111 0.000 0.810 208 A HN 0.375 nan 8.150 nan 0.000 0.448 209 R N -1.490 119.046 120.500 0.059 0.000 2.362 209 R HA 0.168 4.508 4.340 -0.001 0.000 0.227 209 R C 0.669 177.019 176.300 0.083 0.000 0.905 209 R CA -0.242 55.901 56.100 0.070 0.000 1.067 209 R CB 0.232 30.518 30.300 -0.024 0.000 1.078 209 R HN 0.329 nan 8.270 nan 0.000 0.516 210 R N 2.073 122.616 120.500 0.071 0.000 2.265 210 R HA 0.206 4.545 4.340 -0.001 0.000 0.314 210 R C -2.488 173.907 176.300 0.158 0.000 1.053 210 R CA -1.964 54.183 56.100 0.078 0.000 0.931 210 R CB 0.733 31.047 30.300 0.024 0.000 1.024 210 R HN -0.190 nan 8.270 nan 0.000 0.457 211 P HA 0.000 nan 4.420 nan 0.000 0.267 211 P C -0.719 176.744 177.300 0.272 0.000 1.209 211 P CA 0.716 63.963 63.100 0.245 0.000 0.763 211 P CB 0.645 32.478 31.700 0.222 0.000 0.816 212 M N 2.177 121.951 119.600 0.290 0.000 2.662 212 M HA 0.430 4.909 4.480 -0.001 0.000 0.310 212 M C 0.483 176.848 176.300 0.109 0.000 1.204 212 M CA -1.036 54.381 55.300 0.196 0.000 0.891 212 M CB 2.515 35.156 32.600 0.069 0.000 1.732 212 M HN 0.150 nan 8.290 nan 0.000 0.467 213 R N 0.930 121.380 120.500 -0.084 0.000 2.438 213 R HA 0.450 4.789 4.340 -0.001 0.000 0.287 213 R C -1.894 174.147 176.300 -0.432 0.000 1.077 213 R CA 0.164 55.979 56.100 -0.475 0.000 1.034 213 R CB 0.536 30.610 30.300 -0.375 0.000 0.993 213 R HN 0.449 nan 8.270 nan 0.000 0.459 214 F N 2.458 122.177 119.950 -0.385 0.000 2.493 214 F HA 0.531 5.058 4.527 -0.001 0.000 0.329 214 F C -0.062 175.654 175.800 -0.140 0.000 1.126 214 F CA -0.558 57.342 58.000 -0.166 0.000 0.937 214 F CB 2.304 41.253 39.000 -0.086 0.000 1.146 214 F HN 0.582 nan 8.300 nan 0.000 0.442 215 A N 2.332 125.172 122.820 0.034 0.000 2.343 215 A HA 0.861 5.180 4.320 -0.001 0.000 0.316 215 A C -0.459 176.962 177.584 -0.272 0.000 1.104 215 A CA -0.646 51.342 52.037 -0.081 0.000 0.768 215 A CB 0.804 19.747 19.000 -0.095 0.000 1.213 215 A HN 0.939 nan 8.150 nan 0.000 0.456 216 A N 3.787 126.346 122.820 -0.434 0.000 2.406 216 A HA 0.628 4.948 4.320 -0.001 0.000 0.243 216 A C -1.563 175.596 177.584 -0.710 0.000 1.082 216 A CA -0.836 50.609 52.037 -0.986 0.000 0.786 216 A CB -0.527 18.030 19.000 -0.738 0.000 1.029 216 A HN 0.710 nan 8.150 nan 0.000 0.495 217 P HA 0.206 nan 4.420 nan 0.000 0.293 217 P C -1.857 175.299 177.300 -0.241 0.000 1.298 217 P CA -0.883 61.990 63.100 -0.378 0.000 0.757 217 P CB -0.707 30.818 31.700 -0.292 0.000 1.262 218 P HA -0.373 nan 4.420 nan 0.000 0.221 218 P C 1.270 178.516 177.300 -0.090 0.000 0.967 218 P CA 3.958 67.010 63.100 -0.080 0.000 1.038 218 P CB -0.912 30.759 31.700 -0.047 0.000 0.731 219 S N -5.289 110.355 115.700 -0.093 0.000 2.659 219 S HA -0.121 4.348 4.470 -0.001 0.000 0.264 219 S C 0.774 175.359 174.600 -0.025 0.000 1.310 219 S CA 1.982 60.136 58.200 -0.076 0.000 1.262 219 S CB -2.644 60.494 63.200 -0.103 0.000 1.548 219 S HN 0.728 nan 8.310 nan 0.000 0.657 220 K N 1.303 121.694 120.400 -0.014 0.000 4.576 220 K HA 0.407 4.726 4.320 -0.001 0.000 0.270 220 K C 0.896 177.499 176.600 0.005 0.000 0.714 220 K CA 2.087 58.375 56.287 0.002 0.000 0.670 220 K CB -3.136 29.374 32.500 0.017 0.000 2.044 220 K HN 2.668 nan 8.250 nan 0.000 0.394 221 N N -3.524 115.174 118.700 -0.003 0.000 2.708 221 N HA 0.060 4.800 4.740 -0.001 0.000 0.249 221 N C 1.688 177.199 175.510 0.000 0.000 1.097 221 N CA 2.417 55.466 53.050 -0.002 0.000 0.710 221 N CB -2.220 36.267 38.487 -0.000 0.000 1.032 221 N HN 2.256 nan 8.380 nan 0.000 0.551 222 V N -3.429 116.486 119.914 0.003 0.000 3.621 222 V HA 0.605 4.725 4.120 -0.001 0.000 0.263 222 V C 1.271 177.375 176.094 0.017 0.000 1.272 222 V CA 1.766 64.075 62.300 0.014 0.000 1.080 222 V CB 0.712 32.559 31.823 0.040 0.000 0.816 222 V HN 0.664 nan 8.190 nan 0.000 0.451 223 S N -0.936 114.766 115.700 0.004 0.000 2.811 223 S HA 0.780 5.249 4.470 -0.001 0.000 0.311 223 S C -0.923 173.683 174.600 0.011 0.000 1.152 223 S CA -0.547 57.663 58.200 0.016 0.000 0.864 223 S CB 2.191 65.401 63.200 0.017 0.000 1.226 223 S HN 0.615 nan 8.310 nan 0.000 0.541 224 K N 1.022 121.437 120.400 0.026 0.000 2.498 224 K HA 0.467 4.786 4.320 -0.001 0.000 0.254 224 K C -1.829 174.792 176.600 0.035 0.000 0.933 224 K CA -0.519 55.788 56.287 0.035 0.000 0.806 224 K CB 1.066 33.597 32.500 0.052 0.000 1.301 224 K HN 0.377 nan 8.250 nan 0.000 0.432 225 D N 1.810 122.220 120.400 0.016 0.000 2.400 225 D HA 0.165 4.804 4.640 -0.001 0.000 0.238 225 D C -0.137 176.136 176.300 -0.045 0.000 1.157 225 D CA 0.030 53.998 54.000 -0.053 0.000 0.889 225 D CB 1.010 41.720 40.800 -0.150 0.000 1.199 225 D HN 0.402 nan 8.370 nan 0.000 0.436 226 V N -1.442 118.411 119.914 -0.103 0.000 2.919 226 V HA 0.748 4.868 4.120 -0.001 0.000 0.316 226 V C -0.914 175.046 176.094 -0.224 0.000 1.077 226 V CA -0.901 61.399 62.300 0.001 0.000 0.977 226 V CB 1.578 33.478 31.823 0.128 0.000 1.039 226 V HN 0.275 nan 8.190 nan 0.000 0.441 227 F N 3.062 123.112 119.950 0.168 0.000 2.518 227 F HA 0.891 5.417 4.527 -0.001 0.000 0.323 227 F C -0.038 175.880 175.800 0.195 0.000 1.129 227 F CA -0.136 57.957 58.000 0.155 0.000 0.920 227 F CB 1.658 40.729 39.000 0.118 0.000 1.160 227 F HN 1.102 nan 8.300 nan 0.000 0.440 228 H N 0.911 120.198 119.070 0.361 0.000 3.060 228 H HA 0.595 5.151 4.556 -0.001 0.000 0.330 228 H C -3.501 172.018 175.328 0.317 0.000 1.305 228 H CA -2.528 53.659 56.048 0.232 0.000 1.209 228 H CB 1.277 31.075 29.762 0.060 0.000 1.913 228 H HN 0.158 nan 8.280 nan 0.000 0.534 229 P HA 0.035 nan 4.420 nan 0.000 0.274 229 P C 0.808 178.425 177.300 0.528 0.000 1.246 229 P CA -0.623 62.725 63.100 0.413 0.000 0.795 229 P CB 1.216 33.114 31.700 0.330 0.000 1.006 230 V N -0.297 119.921 119.914 0.505 0.000 2.548 230 V HA -0.072 4.048 4.120 -0.001 0.000 0.249 230 V C 0.739 176.947 176.094 0.190 0.000 1.055 230 V CA 1.647 64.206 62.300 0.432 0.000 1.065 230 V CB -0.770 31.325 31.823 0.455 0.000 0.681 230 V HN 0.379 nan 8.190 nan 0.000 0.462 231 F N -0.916 119.279 119.950 0.408 0.000 2.523 231 F HA 0.627 5.154 4.527 -0.001 0.000 0.329 231 F C 0.198 176.197 175.800 0.332 0.000 1.061 231 F CA -0.641 57.599 58.000 0.400 0.000 0.967 231 F CB 1.553 40.861 39.000 0.513 0.000 1.218 231 F HN -0.127 nan 8.300 nan 0.000 0.480 232 D N -0.731 119.996 120.400 0.546 0.000 3.057 232 D HA 0.602 5.241 4.640 -0.001 0.000 0.328 232 D C -1.651 174.893 176.300 0.408 0.000 1.317 232 D CA -0.074 54.156 54.000 0.383 0.000 0.973 232 D CB 2.102 43.044 40.800 0.238 0.000 1.424 232 D HN 0.303 nan 8.370 nan 0.000 0.569 233 V N -0.597 119.486 119.914 0.282 0.000 2.962 233 V HA 0.715 4.834 4.120 -0.001 0.000 0.313 233 V C -0.373 175.822 176.094 0.169 0.000 1.099 233 V CA -0.855 61.587 62.300 0.237 0.000 0.971 233 V CB 1.579 33.541 31.823 0.231 0.000 1.028 233 V HN 0.650 nan 8.190 nan 0.000 0.430 234 D N 1.401 121.884 120.400 0.139 0.000 2.440 234 D HA 0.165 4.805 4.640 -0.001 0.000 0.269 234 D C 0.899 177.264 176.300 0.109 0.000 1.249 234 D CA -0.184 53.895 54.000 0.132 0.000 1.055 234 D CB 0.467 41.345 40.800 0.129 0.000 1.104 234 D HN 0.610 nan 8.370 nan 0.000 0.561 235 Q N -1.338 118.524 119.800 0.103 0.000 2.291 235 Q HA -0.115 4.224 4.340 -0.001 0.000 0.205 235 Q C 1.487 177.527 176.000 0.068 0.000 0.970 235 Q CA 1.024 56.878 55.803 0.086 0.000 0.876 235 Q CB -0.009 28.782 28.738 0.088 0.000 0.935 235 Q HN 0.533 nan 8.270 nan 0.000 0.455 236 Q N -1.226 118.608 119.800 0.057 0.000 2.319 236 Q HA 0.116 4.455 4.340 -0.001 0.000 0.202 236 Q C 0.655 176.678 176.000 0.039 0.000 0.896 236 Q CA 0.381 56.208 55.803 0.039 0.000 0.942 236 Q CB 1.033 29.782 28.738 0.019 0.000 1.083 236 Q HN 0.501 nan 8.270 nan 0.000 0.510 237 G N 1.803 110.639 108.800 0.060 0.000 2.157 237 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.248 237 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.248 237 G C -0.008 174.916 174.900 0.041 0.000 0.979 237 G CA -0.210 44.936 45.100 0.077 0.000 0.650 237 G HN 0.219 nan 8.290 nan 0.000 0.529 238 R N 0.744 121.241 120.500 -0.005 0.000 2.490 238 R HA 0.461 4.800 4.340 -0.001 0.000 0.278 238 R C -2.443 173.791 176.300 -0.110 0.000 1.069 238 R CA -1.791 54.251 56.100 -0.098 0.000 1.080 238 R CB 0.542 30.782 30.300 -0.099 0.000 1.030 238 R HN 0.081 nan 8.270 nan 0.000 0.491 239 P HA -0.042 nan 4.420 nan 0.000 0.266 239 P C -0.788 176.570 177.300 0.097 0.000 1.195 239 P CA -0.042 62.913 63.100 -0.243 0.000 0.768 239 P CB 0.685 32.017 31.700 -0.613 0.000 0.838 240 V N 0.368 120.448 119.914 0.278 0.000 3.130 240 V HA 0.715 4.835 4.120 -0.001 0.000 0.310 240 V C -0.669 175.608 176.094 0.304 0.000 1.158 240 V CA -1.017 61.442 62.300 0.266 0.000 1.029 240 V CB 2.357 34.313 31.823 0.223 0.000 1.057 240 V HN 0.318 nan 8.190 nan 0.000 0.436 241 M N 2.052 121.754 119.600 0.169 0.000 2.644 241 M HA 0.662 5.142 4.480 -0.001 0.000 0.304 241 M C -0.629 175.697 176.300 0.044 0.000 1.215 241 M CA -0.645 54.686 55.300 0.051 0.000 0.871 241 M CB 3.143 35.696 32.600 -0.078 0.000 1.740 241 M HN 0.705 nan 8.290 nan 0.000 0.464 242 R N 1.730 122.266 120.500 0.060 0.000 2.644 242 R HA 0.310 4.650 4.340 -0.001 0.000 0.271 242 R C -1.918 174.510 176.300 0.213 0.000 1.687 242 R CA -0.348 55.772 56.100 0.034 0.000 1.655 242 R CB 1.221 31.421 30.300 -0.167 0.000 1.285 242 R HN 0.590 nan 8.270 nan 0.000 0.643 243 Y N 1.401 121.747 120.300 0.077 0.000 2.462 243 Y HA 0.672 5.222 4.550 -0.001 0.000 0.346 243 Y C -1.349 174.651 175.900 0.167 0.000 0.976 243 Y CA -1.242 56.960 58.100 0.170 0.000 1.044 243 Y CB 1.622 40.071 38.460 -0.018 0.000 1.230 243 Y HN 0.348 nan 8.280 nan 0.000 0.455 244 I N 5.797 125.929 120.570 -0.730 0.000 2.685 244 I HA 0.206 4.375 4.170 -0.001 0.000 0.289 244 I C -0.488 175.108 176.117 -0.869 0.000 1.292 244 I CA -0.535 60.312 61.300 -0.754 0.000 1.050 244 I CB 1.534 39.357 38.000 -0.296 0.000 1.301 244 I HN 0.889 nan 8.210 nan 0.000 0.425 245 D N 4.570 124.477 120.400 -0.822 0.000 2.149 245 D HA -0.256 4.384 4.640 -0.001 0.000 0.198 245 D C 1.187 177.273 176.300 -0.356 0.000 0.990 245 D CA 1.457 55.191 54.000 -0.444 0.000 0.839 245 D CB 0.000 40.670 40.800 -0.218 0.000 0.948 245 D HN 0.708 nan 8.370 nan 0.000 0.460 246 Q N -1.227 118.285 119.800 -0.480 0.000 2.167 246 Q HA -0.023 4.316 4.340 -0.001 0.000 0.202 246 Q C 1.209 177.051 176.000 -0.263 0.000 0.970 246 Q CA 0.917 56.444 55.803 -0.460 0.000 0.855 246 Q CB -0.075 28.179 28.738 -0.807 0.000 0.911 246 Q HN 0.344 nan 8.270 nan 0.000 0.438 247 F N -0.927 118.954 119.950 -0.116 0.000 2.717 247 F HA 0.165 4.691 4.527 -0.001 0.000 0.295 247 F C 0.834 176.512 175.800 -0.204 0.000 1.117 247 F CA -0.715 57.250 58.000 -0.058 0.000 1.361 247 F CB -0.123 38.959 39.000 0.137 0.000 1.112 247 F HN -0.176 nan 8.300 nan 0.000 0.594 248 V N 2.538 122.292 119.914 -0.267 0.000 2.715 248 V HA 0.183 4.303 4.120 -0.001 0.000 0.299 248 V C -0.250 175.607 176.094 -0.394 0.000 1.054 248 V CA -0.003 61.835 62.300 -0.769 0.000 1.077 248 V CB 0.965 32.354 31.823 -0.723 0.000 0.972 248 V HN 0.147 nan 8.190 nan 0.000 0.484 249 Q N 7.175 126.743 119.800 -0.388 0.000 2.798 249 Q HA 0.376 4.715 4.340 -0.001 0.000 0.250 249 Q C -2.501 173.426 176.000 -0.120 0.000 1.006 249 Q CA -1.858 53.831 55.803 -0.190 0.000 0.759 249 Q CB 1.066 29.714 28.738 -0.151 0.000 1.201 249 Q HN 0.624 nan 8.270 nan 0.000 0.486 250 P HA -0.089 nan 4.420 nan 0.000 0.262 250 P C 0.520 177.832 177.300 0.021 0.000 1.182 250 P CA 0.323 63.421 63.100 -0.003 0.000 0.761 250 P CB 0.761 32.474 31.700 0.022 0.000 0.795 251 K N 1.935 122.364 120.400 0.049 0.000 2.365 251 K HA 0.008 4.327 4.320 -0.001 0.000 0.197 251 K C 0.088 176.731 176.600 0.072 0.000 1.042 251 K CA 0.461 56.786 56.287 0.063 0.000 0.987 251 K CB -0.035 32.515 32.500 0.082 0.000 0.779 251 K HN 0.481 nan 8.250 nan 0.000 0.484 252 D N -1.703 118.748 120.400 0.085 0.000 2.768 252 D HA 0.005 4.644 4.640 -0.001 0.000 0.327 252 D C 0.081 176.480 176.300 0.164 0.000 1.302 252 D CA -0.901 53.172 54.000 0.122 0.000 0.897 252 D CB -0.245 40.626 40.800 0.117 0.000 1.420 252 D HN -0.136 nan 8.370 nan 0.000 0.494 253 F N 0.352 120.327 119.950 0.042 0.000 2.216 253 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 253 F C 2.025 177.867 175.800 0.070 0.000 1.085 253 F CA 1.946 59.975 58.000 0.049 0.000 1.326 253 F CB 0.141 39.164 39.000 0.039 0.000 1.027 253 F HN 0.568 nan 8.300 nan 0.000 0.497 254 E N 0.182 120.463 120.200 0.135 0.000 2.031 254 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 254 E C 2.088 178.715 176.600 0.045 0.000 0.994 254 E CA 1.696 58.131 56.400 0.058 0.000 0.800 254 E CB -0.186 29.571 29.700 0.094 0.000 0.752 254 E HN 0.566 nan 8.360 nan 0.000 0.447 255 E N -0.467 119.777 120.200 0.074 0.000 2.106 255 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 255 E C 2.055 178.734 176.600 0.130 0.000 0.984 255 E CA 0.781 57.255 56.400 0.122 0.000 0.806 255 E CB -0.186 29.575 29.700 0.102 0.000 0.750 255 E HN 0.386 nan 8.360 nan 0.000 0.458 256 G N 1.108 109.932 108.800 0.040 0.000 2.421 256 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 256 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 256 G C 1.766 176.633 174.900 -0.056 0.000 1.171 256 G CA 0.707 45.805 45.100 -0.003 0.000 0.775 256 G HN 0.113 nan 8.290 nan 0.000 0.543 257 V N -0.491 119.315 119.914 -0.180 0.000 2.358 257 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 257 V C 2.249 178.329 176.094 -0.023 0.000 1.047 257 V CA 1.745 63.927 62.300 -0.196 0.000 1.035 257 V CB -0.598 30.974 31.823 -0.418 0.000 0.658 257 V HN 0.611 nan 8.190 nan 0.000 0.452 258 W N 0.576 121.800 121.300 -0.126 0.000 2.335 258 W HA -0.185 4.475 4.660 -0.001 0.000 0.311 258 W C 2.175 178.682 176.519 -0.020 0.000 1.213 258 W CA 1.743 59.043 57.345 -0.074 0.000 1.274 258 W CB -0.302 29.087 29.460 -0.119 0.000 1.148 258 W HN 0.145 nan 8.180 nan 0.000 0.498 259 L N 0.732 121.995 121.223 0.066 0.000 2.083 259 L HA -0.252 4.088 4.340 -0.001 0.000 0.209 259 L C 2.835 179.608 176.870 -0.160 0.000 1.083 259 L CA 1.734 56.513 54.840 -0.101 0.000 0.752 259 L CB -1.186 40.925 42.059 0.087 0.000 0.899 259 L HN 0.125 nan 8.230 nan 0.000 0.433 260 S N -0.785 114.854 115.700 -0.101 0.000 2.402 260 S HA -0.180 4.289 4.470 -0.001 0.000 0.229 260 S C 1.697 176.214 174.600 -0.139 0.000 1.021 260 S CA 1.010 59.153 58.200 -0.096 0.000 0.974 260 S CB -0.252 62.909 63.200 -0.066 0.000 0.800 260 S HN 0.483 nan 8.310 nan 0.000 0.484 261 E N 0.847 120.945 120.200 -0.170 0.000 2.072 261 E HA -0.003 4.346 4.350 -0.001 0.000 0.190 261 E C 2.029 178.438 176.600 -0.318 0.000 0.982 261 E CA 0.968 57.277 56.400 -0.152 0.000 0.803 261 E CB -0.312 29.353 29.700 -0.058 0.000 0.755 261 E HN 0.425 nan 8.360 nan 0.000 0.453 262 L N 0.986 121.837 121.223 -0.620 0.000 2.012 262 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 262 L C 2.377 178.875 176.870 -0.619 0.000 1.073 262 L CA 2.000 56.248 54.840 -0.988 0.000 0.748 262 L CB -0.840 40.552 42.059 -1.113 0.000 0.891 262 L HN 0.007 nan 8.230 nan 0.000 0.431 263 S N -0.800 114.656 115.700 -0.407 0.000 2.365 263 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 263 S C 1.752 176.249 174.600 -0.171 0.000 1.039 263 S CA 1.780 59.851 58.200 -0.216 0.000 1.033 263 S CB -0.529 62.634 63.200 -0.062 0.000 0.887 263 S HN 0.643 nan 8.310 nan 0.000 0.447 264 D N 1.096 121.410 120.400 -0.143 0.000 2.144 264 D HA 0.043 4.682 4.640 -0.001 0.000 0.200 264 D C 2.187 178.457 176.300 -0.049 0.000 0.978 264 D CA 1.233 55.186 54.000 -0.078 0.000 0.833 264 D CB -0.639 40.129 40.800 -0.054 0.000 0.961 264 D HN 0.498 nan 8.370 nan 0.000 0.470 265 A N 0.373 123.143 122.820 -0.082 0.000 1.969 265 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 265 A C 2.317 180.040 177.584 0.232 0.000 1.169 265 A CA 0.764 52.862 52.037 0.101 0.000 0.635 265 A CB -0.509 18.515 19.000 0.040 0.000 0.810 265 A HN 0.182 nan 8.150 nan 0.000 0.445 266 I N -0.653 119.828 120.570 -0.149 0.000 2.235 266 I HA -0.137 4.032 4.170 -0.001 0.000 0.241 266 I C 2.282 178.272 176.117 -0.212 0.000 1.085 266 I CA 0.959 61.989 61.300 -0.450 0.000 1.378 266 I CB -0.312 37.307 38.000 -0.636 0.000 1.076 266 I HN 0.220 nan 8.210 nan 0.000 0.415 267 E N 0.478 120.603 120.200 -0.124 0.000 2.204 267 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 267 E C 1.878 178.471 176.600 -0.012 0.000 0.990 267 E CA 1.784 58.147 56.400 -0.063 0.000 0.821 267 E CB -0.407 29.265 29.700 -0.046 0.000 0.750 267 E HN 0.548 nan 8.360 nan 0.000 0.477 268 T N -2.154 112.419 114.554 0.032 0.000 3.186 268 T HA 0.160 4.509 4.350 -0.001 0.000 0.257 268 T C 0.789 175.564 174.700 0.124 0.000 1.029 268 T CA -0.211 61.932 62.100 0.072 0.000 0.916 268 T CB 0.218 69.137 68.868 0.085 0.000 1.041 268 T HN -0.105 nan 8.240 nan 0.000 0.562 269 S N 1.041 116.816 115.700 0.125 0.000 2.549 269 S HA 0.164 4.634 4.470 -0.001 0.000 0.286 269 S C 1.140 175.809 174.600 0.115 0.000 1.314 269 S CA -0.452 57.856 58.200 0.181 0.000 1.062 269 S CB 0.564 63.858 63.200 0.158 0.000 0.865 269 S HN 0.511 nan 8.310 nan 0.000 0.498 270 K N 3.341 123.805 120.400 0.108 0.000 2.486 270 K HA 0.057 4.377 4.320 -0.001 0.000 0.194 270 K C 1.721 178.363 176.600 0.070 0.000 1.033 270 K CA 0.696 57.026 56.287 0.071 0.000 1.004 270 K CB -0.076 32.454 32.500 0.050 0.000 0.798 270 K HN 0.730 nan 8.250 nan 0.000 0.495 271 G N 0.955 109.810 108.800 0.093 0.000 3.042 271 G HA2 0.075 4.034 3.960 -0.001 0.000 0.212 271 G HA3 0.075 4.034 3.960 -0.001 0.000 0.212 271 G C 0.486 175.443 174.900 0.095 0.000 1.166 271 G CA -0.350 44.805 45.100 0.091 0.000 0.767 271 G HN 0.074 nan 8.290 nan 0.000 0.546 272 I N 1.518 122.136 120.570 0.080 0.000 2.710 272 I HA 0.080 4.250 4.170 -0.001 0.000 0.286 272 I C 0.142 176.318 176.117 0.098 0.000 1.181 272 I CA 0.150 61.499 61.300 0.082 0.000 1.430 272 I CB 0.945 38.973 38.000 0.047 0.000 1.367 272 I HN -0.093 nan 8.210 nan 0.000 0.577 273 L N 5.303 126.606 121.223 0.133 0.000 2.334 273 L HA 0.424 4.763 4.340 -0.001 0.000 0.275 273 L C 0.154 177.072 176.870 0.079 0.000 1.036 273 L CA -0.378 54.532 54.840 0.118 0.000 0.807 273 L CB 1.561 43.718 42.059 0.164 0.000 1.231 273 L HN 0.512 nan 8.230 nan 0.000 0.438 274 S N 1.827 117.559 115.700 0.053 0.000 2.594 274 S HA 0.586 5.055 4.470 -0.001 0.000 0.322 274 S C -0.802 173.811 174.600 0.022 0.000 1.085 274 S CA -0.504 57.718 58.200 0.035 0.000 1.116 274 S CB 0.797 64.014 63.200 0.029 0.000 0.979 274 S HN 0.312 nan 8.310 nan 0.000 0.465 275 V N 7.921 127.842 119.914 0.012 0.000 2.350 275 V HA 0.452 4.571 4.120 -0.001 0.000 0.285 275 V C -2.377 173.710 176.094 -0.012 0.000 1.014 275 V CA -2.073 60.223 62.300 -0.007 0.000 0.831 275 V CB 1.407 33.212 31.823 -0.030 0.000 1.000 275 V HN 0.664 nan 8.190 nan 0.000 0.433 276 P HA 0.191 nan 4.420 nan 0.000 0.271 276 P C -0.637 176.649 177.300 -0.024 0.000 1.216 276 P CA -0.006 63.085 63.100 -0.015 0.000 0.771 276 P CB 0.794 32.487 31.700 -0.013 0.000 0.864 277 V N 5.880 125.780 119.914 -0.023 0.000 2.289 277 V HA 0.262 4.381 4.120 -0.001 0.000 0.272 277 V C -2.165 173.919 176.094 -0.017 0.000 1.026 277 V CA -1.918 60.368 62.300 -0.024 0.000 0.807 277 V CB 1.086 32.899 31.823 -0.017 0.000 1.044 277 V HN 0.494 nan 8.190 nan 0.000 0.443 278 P HA 0.099 nan 4.420 nan 0.000 0.270 278 P C 0.075 177.373 177.300 -0.003 0.000 1.223 278 P CA -0.054 63.037 63.100 -0.014 0.000 0.785 278 P CB 0.547 32.238 31.700 -0.015 0.000 0.923 279 V N 1.866 121.778 119.914 -0.004 0.000 2.644 279 V HA 0.176 4.296 4.120 -0.001 0.000 0.305 279 V C 1.738 177.844 176.094 0.019 0.000 1.053 279 V CA 2.185 64.488 62.300 0.005 0.000 1.186 279 V CB -0.653 31.169 31.823 -0.002 0.000 0.895 279 V HN 1.061 nan 8.190 nan 0.000 0.490 280 G N 3.973 112.795 108.800 0.036 0.000 2.234 280 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 280 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 280 G C 0.213 175.174 174.900 0.101 0.000 0.997 280 G CA 0.142 45.279 45.100 0.062 0.000 0.623 280 G HN 0.606 nan 8.290 nan 0.000 0.514 281 K N -0.063 120.381 120.400 0.073 0.000 2.123 281 K HA 0.714 5.034 4.320 -0.001 0.000 0.248 281 K C -0.473 176.216 176.600 0.148 0.000 0.969 281 K CA -0.445 55.872 56.287 0.051 0.000 0.882 281 K CB 1.367 33.846 32.500 -0.034 0.000 1.080 281 K HN 0.521 nan 8.250 nan 0.000 0.441 282 F N -1.007 118.907 119.950 -0.060 0.000 2.591 282 F HA 0.475 5.002 4.527 -0.001 0.000 0.309 282 F C -1.244 174.495 175.800 -0.102 0.000 1.098 282 F CA -1.360 56.596 58.000 -0.072 0.000 0.937 282 F CB 0.769 39.730 39.000 -0.064 0.000 1.250 282 F HN 0.172 nan 8.300 nan 0.000 0.447 283 L N 3.756 125.011 121.223 0.053 0.000 2.350 283 L HA 0.546 4.886 4.340 -0.001 0.000 0.275 283 L C -0.955 175.916 176.870 0.001 0.000 1.099 283 L CA -0.980 53.809 54.840 -0.085 0.000 0.808 283 L CB 1.653 43.633 42.059 -0.131 0.000 1.149 283 L HN 0.715 nan 8.230 nan 0.000 0.442 284 L N 6.285 127.451 121.223 -0.095 0.000 2.457 284 L HA 0.568 4.907 4.340 -0.001 0.000 0.266 284 L C -0.621 176.165 176.870 -0.140 0.000 0.979 284 L CA -0.187 54.633 54.840 -0.033 0.000 0.857 284 L CB 1.197 43.270 42.059 0.023 0.000 1.213 284 L HN 0.442 nan 8.230 nan 0.000 0.418 285 I N 0.617 121.097 120.570 -0.150 0.000 2.785 285 I HA 0.572 4.741 4.170 -0.001 0.000 0.302 285 I C -0.597 175.473 176.117 -0.077 0.000 1.069 285 I CA -0.973 60.176 61.300 -0.251 0.000 1.045 285 I CB 2.188 39.909 38.000 -0.466 0.000 1.236 285 I HN 0.671 nan 8.210 nan 0.000 0.429 286 N N 2.842 121.506 118.700 -0.060 0.000 2.399 286 N HA 0.056 4.795 4.740 -0.001 0.000 0.259 286 N C 0.596 176.003 175.510 -0.170 0.000 1.160 286 N CA -0.195 52.810 53.050 -0.074 0.000 0.946 286 N CB 0.383 38.693 38.487 -0.296 0.000 1.156 286 N HN 0.711 nan 8.380 nan 0.000 0.489 287 N N 3.846 122.466 118.700 -0.133 0.000 2.609 287 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 287 N C 0.847 176.306 175.510 -0.085 0.000 1.157 287 N CA 0.581 53.577 53.050 -0.089 0.000 0.918 287 N CB 0.146 38.563 38.487 -0.116 0.000 0.978 287 N HN 0.569 nan 8.380 nan 0.000 0.448 288 L N -0.433 120.708 121.223 -0.137 0.000 2.202 288 L HA 0.076 4.415 4.340 -0.001 0.000 0.205 288 L C 0.827 177.723 176.870 0.043 0.000 1.083 288 L CA 1.157 55.982 54.840 -0.025 0.000 0.790 288 L CB -0.862 41.239 42.059 0.071 0.000 0.942 288 L HN 0.331 nan 8.230 nan 0.000 0.452 289 F N -4.918 115.029 119.950 -0.005 0.000 2.729 289 F HA 0.326 4.853 4.527 -0.000 0.000 0.315 289 F C -0.172 175.388 175.800 -0.399 0.000 1.102 289 F CA -1.524 56.354 58.000 -0.204 0.000 1.204 289 F CB -0.709 38.100 39.000 -0.319 0.000 1.052 289 F HN -0.221 nan 8.300 nan 0.000 0.551 290 W N 1.913 123.080 121.300 -0.222 0.000 2.587 290 W HA 0.675 5.335 4.660 -0.001 0.000 0.324 290 W C -1.137 175.345 176.519 -0.062 0.000 1.040 290 W CA -0.808 56.471 57.345 -0.109 0.000 1.222 290 W CB 1.825 31.211 29.460 -0.123 0.000 1.381 290 W HN -0.242 nan 8.180 nan 0.000 0.483 291 L N 4.672 126.021 121.223 0.210 0.000 2.344 291 L HA 0.502 4.842 4.340 -0.001 0.000 0.272 291 L C 0.313 177.257 176.870 0.124 0.000 1.035 291 L CA -0.741 54.144 54.840 0.075 0.000 0.807 291 L CB 0.977 43.008 42.059 -0.047 0.000 1.237 291 L HN 0.419 nan 8.230 nan 0.000 0.442 292 H N -0.079 118.889 119.070 -0.170 0.000 2.928 292 H HA 0.920 5.475 4.556 -0.001 0.000 0.371 292 H C -0.773 174.434 175.328 -0.201 0.000 1.186 292 H CA -0.785 55.174 56.048 -0.148 0.000 1.134 292 H CB 1.746 31.418 29.762 -0.150 0.000 1.824 292 H HN 0.643 nan 8.280 nan 0.000 0.554 293 G N 0.124 108.888 108.800 -0.060 0.000 2.731 293 G HA2 0.478 4.437 3.960 -0.001 0.000 0.309 293 G HA3 0.478 4.437 3.960 -0.001 0.000 0.309 293 G C -1.527 173.410 174.900 0.061 0.000 1.273 293 G CA -1.101 43.997 45.100 -0.002 0.000 0.798 293 G HN 0.719 nan 8.290 nan 0.000 0.509 294 R N 0.226 120.754 120.500 0.046 0.000 2.584 294 R HA 0.373 4.712 4.340 -0.001 0.000 0.276 294 R C -1.845 174.476 176.300 0.036 0.000 1.046 294 R CA -0.571 55.560 56.100 0.051 0.000 0.906 294 R CB 2.346 32.685 30.300 0.064 0.000 1.215 294 R HN 0.576 nan 8.270 nan 0.000 0.449 295 D N 1.807 122.232 120.400 0.043 0.000 2.358 295 D HA 0.108 4.747 4.640 -0.001 0.000 0.244 295 D C -0.102 176.230 176.300 0.052 0.000 1.163 295 D CA -0.201 53.813 54.000 0.023 0.000 0.945 295 D CB 0.912 41.726 40.800 0.022 0.000 1.152 295 D HN 0.489 nan 8.370 nan 0.000 0.451 296 R N 0.112 120.590 120.500 -0.036 0.000 2.774 296 R HA 0.418 4.758 4.340 -0.001 0.000 0.269 296 R C -0.365 175.963 176.300 0.046 0.000 1.068 296 R CA -0.257 55.780 56.100 -0.105 0.000 1.180 296 R CB 0.171 30.293 30.300 -0.297 0.000 1.077 296 R HN 0.370 nan 8.270 nan 0.000 0.513 297 F N -2.391 117.529 119.950 -0.050 0.000 2.626 297 F HA 0.460 4.987 4.527 -0.001 0.000 0.311 297 F C -0.699 175.107 175.800 0.010 0.000 1.088 297 F CA -1.306 56.683 58.000 -0.017 0.000 0.949 297 F CB 1.593 40.586 39.000 -0.012 0.000 1.322 297 F HN 0.647 nan 8.300 nan 0.000 0.461 298 T N 1.498 116.179 114.554 0.212 0.000 2.806 298 T HA 0.614 4.964 4.350 -0.001 0.000 0.290 298 T C -2.667 172.160 174.700 0.212 0.000 0.966 298 T CA -1.977 60.195 62.100 0.120 0.000 1.060 298 T CB 0.853 69.788 68.868 0.112 0.000 0.927 298 T HN 0.538 nan 8.240 nan 0.000 0.485 299 P HA 0.240 nan 4.420 nan 0.000 0.271 299 P C -0.889 176.530 177.300 0.199 0.000 1.218 299 P CA -0.042 63.150 63.100 0.153 0.000 0.780 299 P CB 0.260 31.989 31.700 0.049 0.000 0.901 300 H N 3.226 122.355 119.070 0.098 0.000 3.026 300 H HA 0.178 4.733 4.556 -0.001 0.000 0.352 300 H C -2.122 173.239 175.328 0.056 0.000 1.090 300 H CA -1.729 54.359 56.048 0.066 0.000 1.268 300 H CB 2.271 32.072 29.762 0.064 0.000 1.816 300 H HN 0.137 nan 8.280 nan 0.000 0.518 301 P HA -0.104 nan 4.420 nan 0.000 0.217 301 P C 0.262 177.630 177.300 0.112 0.000 1.148 301 P CA 1.199 64.268 63.100 -0.051 0.000 0.828 301 P CB 0.509 32.115 31.700 -0.156 0.000 0.783 302 D N -0.628 119.992 120.400 0.367 0.000 2.463 302 D HA 0.121 4.760 4.640 -0.001 0.000 0.224 302 D C 0.603 177.023 176.300 0.200 0.000 1.174 302 D CA -0.439 53.727 54.000 0.277 0.000 0.829 302 D CB 0.194 41.152 40.800 0.264 0.000 0.993 302 D HN 0.141 nan 8.370 nan 0.000 0.497 303 L N 1.357 122.715 121.223 0.225 0.000 2.456 303 L HA 0.168 4.508 4.340 -0.001 0.000 0.272 303 L C -0.048 176.846 176.870 0.040 0.000 1.189 303 L CA 0.433 55.330 54.840 0.094 0.000 0.846 303 L CB 0.449 42.591 42.059 0.139 0.000 1.111 303 L HN -0.118 nan 8.230 nan 0.000 0.475 304 R N 4.657 125.149 120.500 -0.014 0.000 2.549 304 R HA 0.434 4.774 4.340 -0.001 0.000 0.291 304 R C -1.414 174.851 176.300 -0.059 0.000 1.164 304 R CA -0.692 55.395 56.100 -0.022 0.000 0.973 304 R CB 0.782 31.078 30.300 -0.007 0.000 1.210 304 R HN 0.834 nan 8.270 nan 0.000 0.422 305 R N 3.002 123.455 120.500 -0.078 0.000 2.513 305 R HA 0.302 4.642 4.340 -0.001 0.000 0.301 305 R C -1.433 174.837 176.300 -0.051 0.000 0.968 305 R CA -0.508 55.530 56.100 -0.102 0.000 0.872 305 R CB 1.877 32.049 30.300 -0.213 0.000 1.177 305 R HN 0.662 nan 8.270 nan 0.000 0.444 306 E N 5.614 125.798 120.200 -0.028 0.000 2.199 306 E HA 0.376 4.725 4.350 -0.001 0.000 0.265 306 E C -1.266 175.347 176.600 0.021 0.000 0.882 306 E CA -0.642 55.763 56.400 0.008 0.000 0.759 306 E CB 1.292 30.992 29.700 0.001 0.000 1.148 306 E HN 0.493 nan 8.360 nan 0.000 0.412 307 L N 3.224 124.492 121.223 0.074 0.000 2.301 307 L HA 0.653 4.992 4.340 -0.001 0.000 0.264 307 L C -0.312 176.625 176.870 0.112 0.000 1.016 307 L CA -1.109 53.788 54.840 0.095 0.000 0.821 307 L CB 2.017 44.157 42.059 0.136 0.000 1.346 307 L HN 0.512 nan 8.230 nan 0.000 0.429 308 M N 2.620 122.268 119.600 0.080 0.000 2.386 308 M HA 0.511 4.991 4.480 -0.001 0.000 0.293 308 M C -1.614 174.726 176.300 0.066 0.000 1.120 308 M CA -0.392 54.934 55.300 0.044 0.000 0.909 308 M CB 2.483 35.054 32.600 -0.048 0.000 1.661 308 M HN 0.835 nan 8.290 nan 0.000 0.452 309 R N 3.149 123.709 120.500 0.100 0.000 2.795 309 R HA 0.806 5.146 4.340 -0.001 0.000 0.275 309 R C -1.570 174.765 176.300 0.058 0.000 0.981 309 R CA -0.841 55.313 56.100 0.090 0.000 0.917 309 R CB 2.320 32.720 30.300 0.166 0.000 1.202 309 R HN 0.753 nan 8.270 nan 0.000 0.469 310 Q N 1.171 121.000 119.800 0.048 0.000 2.345 310 Q HA 0.482 4.821 4.340 -0.001 0.000 0.275 310 Q C -1.445 174.574 176.000 0.032 0.000 1.063 310 Q CA -1.111 54.736 55.803 0.073 0.000 0.819 310 Q CB 3.088 31.906 28.738 0.135 0.000 1.356 310 Q HN 0.487 nan 8.270 nan 0.000 0.418 311 R N -0.052 120.401 120.500 -0.078 0.000 2.621 311 R HA 0.861 5.200 4.340 -0.001 0.000 0.284 311 R C -0.732 175.243 176.300 -0.542 0.000 0.998 311 R CA -0.334 55.581 56.100 -0.308 0.000 0.895 311 R CB 2.245 32.433 30.300 -0.186 0.000 1.195 311 R HN 0.781 nan 8.270 nan 0.000 0.450 312 G N 0.586 108.682 108.800 -1.172 0.000 2.570 312 G HA2 0.382 4.342 3.960 -0.001 0.000 0.310 312 G HA3 0.382 4.342 3.960 -0.001 0.000 0.310 312 G C -1.886 172.557 174.900 -0.763 0.000 1.266 312 G CA -0.614 43.953 45.100 -0.887 0.000 0.825 312 G HN 0.432 nan 8.290 nan 0.000 0.483 313 Y N -1.054 119.067 120.300 -0.298 0.000 2.509 313 Y HA 0.839 5.388 4.550 -0.001 0.000 0.341 313 Y C -0.912 175.093 175.900 0.176 0.000 1.038 313 Y CA -2.147 55.868 58.100 -0.141 0.000 1.089 313 Y CB 1.155 39.582 38.460 -0.055 0.000 1.241 313 Y HN 0.309 nan 8.280 nan 0.000 0.468 314 F N 1.577 121.759 119.950 0.387 0.000 2.410 314 F HA 0.644 5.171 4.527 -0.001 0.000 0.334 314 F C 0.230 176.279 175.800 0.415 0.000 1.134 314 F CA -1.016 57.215 58.000 0.385 0.000 1.227 314 F CB 1.207 40.471 39.000 0.440 0.000 1.194 314 F HN 0.779 nan 8.300 nan 0.000 0.571 315 A N 3.718 126.879 122.820 0.569 0.000 2.509 315 A HA 0.647 4.967 4.320 -0.001 0.000 0.282 315 A C -1.894 175.851 177.584 0.269 0.000 1.054 315 A CA -0.605 51.614 52.037 0.304 0.000 0.820 315 A CB 0.245 19.438 19.000 0.322 0.000 1.333 315 A HN 0.769 nan 8.150 nan 0.000 0.409 316 Y N -0.836 119.534 120.300 0.116 0.000 2.656 316 Y HA 0.853 5.402 4.550 -0.001 0.000 0.334 316 Y C -0.138 175.795 175.900 0.055 0.000 1.179 316 Y CA -1.014 57.123 58.100 0.062 0.000 1.050 316 Y CB 0.825 39.293 38.460 0.013 0.000 1.308 316 Y HN 1.069 nan 8.280 nan 0.000 0.456 317 A N 1.425 124.352 122.820 0.179 0.000 2.303 317 A HA 0.848 5.168 4.320 -0.001 0.000 0.317 317 A C -0.234 177.466 177.584 0.193 0.000 1.149 317 A CA 0.132 52.242 52.037 0.122 0.000 0.822 317 A CB 0.508 19.572 19.000 0.106 0.000 1.131 317 A HN 1.532 nan 8.150 nan 0.000 0.493 318 S N 0.897 116.702 115.700 0.174 0.000 2.570 318 S HA 0.470 4.940 4.470 -0.001 0.000 0.270 318 S C -0.922 173.834 174.600 0.261 0.000 1.149 318 S CA -0.872 57.442 58.200 0.191 0.000 0.837 318 S CB 1.085 64.372 63.200 0.145 0.000 1.124 318 S HN 0.792 nan 8.310 nan 0.000 0.465 319 N N 1.337 120.145 118.700 0.181 0.000 2.405 319 N HA 0.477 5.217 4.740 -0.001 0.000 0.260 319 N C -0.562 175.075 175.510 0.211 0.000 1.152 319 N CA 0.178 53.306 53.050 0.129 0.000 0.948 319 N CB -0.156 38.369 38.487 0.064 0.000 1.111 319 N HN 0.872 nan 8.380 nan 0.000 0.485 320 H N 0.268 119.336 119.070 -0.003 0.000 2.990 320 H HA 0.323 4.879 4.556 -0.001 0.000 0.336 320 H C -1.287 174.037 175.328 -0.006 0.000 1.306 320 H CA -1.045 55.036 56.048 0.055 0.000 1.118 320 H CB 0.275 30.093 29.762 0.094 0.000 1.856 320 H HN 0.241 nan 8.280 nan 0.000 0.538 321 Y N 1.117 121.384 120.300 -0.055 0.000 2.379 321 Y HA 0.173 4.722 4.550 -0.001 0.000 0.337 321 Y C 0.702 176.490 175.900 -0.186 0.000 1.238 321 Y CA 0.679 58.718 58.100 -0.103 0.000 1.405 321 Y CB 1.089 39.540 38.460 -0.015 0.000 1.310 321 Y HN 0.755 nan 8.280 nan 0.000 0.569 322 Q N -0.014 119.765 119.800 -0.034 0.000 2.565 322 Q HA 0.674 5.014 4.340 -0.001 0.000 0.294 322 Q C -1.574 174.418 176.000 -0.014 0.000 1.005 322 Q CA -1.140 54.633 55.803 -0.051 0.000 0.771 322 Q CB 2.276 30.941 28.738 -0.123 0.000 1.486 322 Q HN 0.616 nan 8.270 nan 0.000 0.422 323 T N -2.089 112.443 114.554 -0.036 0.000 2.930 323 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 323 T C -0.147 174.495 174.700 -0.096 0.000 1.052 323 T CA -0.198 61.818 62.100 -0.140 0.000 1.017 323 T CB 1.032 69.750 68.868 -0.251 0.000 1.137 323 T HN 0.802 nan 8.240 nan 0.000 0.511 324 H N 0.143 119.217 119.070 0.008 0.000 1.452 324 H HA -0.151 4.405 4.556 -0.001 0.000 0.090 324 H C -0.135 175.188 175.328 -0.008 0.000 2.193 324 H CA 0.727 56.776 56.048 0.001 0.000 1.901 324 H CB -1.192 28.571 29.762 0.001 0.000 2.257 324 H HN 1.053 nan 8.280 nan 0.000 0.961 325 Q N 0.000 119.892 119.800 0.153 0.000 2.315 325 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 325 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 325 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481