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 3bl9_1_B DATA FIRST_RESID 40 DATA SEQUENCE VRLPFSGFRL QKVLRESARD KIIFLHGKVN XXXXXXXXED AVVILEKTPF DATA SEQUENCE QVEQVAQLLT GSPELQLQFS NDIYSTYHLF PPRQLNDVKT TVVYPATEKH DATA SEQUENCE LQKYLRQDLR LIRETGDDYR NITLPHLESQ SLSIQWVYNI LDKKAEADRI DATA SEQUENCE VFENPDPSDG FVLIPDLKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILHQGQ EAILQRYRMK GDHLRVYLHY LPSYYHLHVH FTALGFEAPG DATA SEQUENCE SGVERAHLLA EVIENLECDP RHYQQRTLTF ALRADDPLLK LLQEAQQ 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 40 V HA 0.000 nan 4.120 nan 0.000 0.244 40 V C 0.000 176.049 176.094 -0.075 0.000 1.182 40 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 40 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 41 R N 0.111 120.557 120.500 -0.089 0.000 2.803 41 R HA 0.731 5.024 4.340 -0.077 0.000 0.276 41 R C -1.059 175.128 176.300 -0.188 0.000 0.978 41 R CA -0.747 55.279 56.100 -0.123 0.000 0.939 41 R CB 2.238 32.477 30.300 -0.101 0.000 1.179 41 R HN 0.191 nan 8.270 nan 0.000 0.472 42 L N 2.929 123.978 121.223 -0.291 0.000 2.473 42 L HA 0.147 4.441 4.340 -0.077 0.000 0.268 42 L C -1.221 175.319 176.870 -0.549 0.000 1.215 42 L CA -1.234 53.296 54.840 -0.517 0.000 0.823 42 L CB 0.354 41.910 42.059 -0.839 0.000 1.099 42 L HN 0.432 nan 8.230 nan 0.000 0.483 43 P HA 0.077 nan 4.420 nan 0.000 0.253 43 P C -0.909 176.308 177.300 -0.138 0.000 1.508 43 P CA 0.344 63.311 63.100 -0.221 0.000 0.883 43 P CB -0.349 31.355 31.700 0.007 0.000 1.519 44 F N -3.278 116.593 119.950 -0.132 0.000 2.926 44 F HA 0.607 5.087 4.527 -0.078 0.000 0.321 44 F C -1.315 174.410 175.800 -0.125 0.000 1.168 44 F CA -1.769 56.092 58.000 -0.232 0.000 0.890 44 F CB 0.091 38.673 39.000 -0.696 0.000 1.357 44 F HN -0.206 nan 8.300 nan 0.000 0.468 45 S N -0.724 115.155 115.700 0.298 0.000 2.502 45 S HA 0.681 5.105 4.470 -0.077 0.000 0.304 45 S C 0.035 174.746 174.600 0.185 0.000 1.097 45 S CA -0.365 57.957 58.200 0.204 0.000 1.045 45 S CB 0.962 64.221 63.200 0.097 0.000 1.019 45 S HN 2.515 nan 8.310 nan 0.000 0.481 46 G N 1.319 110.232 108.800 0.187 0.000 2.270 46 G HA2 -0.212 3.702 3.960 -0.077 0.000 0.224 46 G HA3 -0.212 3.702 3.960 -0.077 0.000 0.224 46 G C -0.317 174.644 174.900 0.102 0.000 1.079 46 G CA -0.635 44.531 45.100 0.111 0.000 0.807 46 G HN 0.992 nan 8.290 nan 0.000 0.492 47 F N 1.828 121.801 119.950 0.038 0.000 2.539 47 F HA 0.338 4.819 4.527 -0.078 0.000 0.393 47 F C 1.069 176.846 175.800 -0.039 0.000 1.032 47 F CA 0.197 58.188 58.000 -0.016 0.000 1.120 47 F CB 0.444 39.490 39.000 0.077 0.000 1.014 47 F HN 0.283 nan 8.300 nan 0.000 0.546 48 R N 8.001 128.222 120.500 -0.463 0.000 2.337 48 R HA 0.309 4.603 4.340 -0.077 0.000 0.319 48 R C -1.456 174.509 176.300 -0.558 0.000 0.954 48 R CA -1.114 54.787 56.100 -0.332 0.000 0.840 48 R CB 1.081 31.249 30.300 -0.220 0.000 1.164 48 R HN 0.731 nan 8.270 nan 0.000 0.472 49 L N 4.554 125.577 121.223 -0.332 0.000 2.534 49 L HA -0.007 4.287 4.340 -0.077 0.000 0.271 49 L C 1.027 177.752 176.870 -0.242 0.000 1.178 49 L CA 0.781 55.470 54.840 -0.251 0.000 0.907 49 L CB 0.943 43.026 42.059 0.039 0.000 1.164 49 L HN 0.694 nan 8.230 nan 0.000 0.482 50 Q N 3.736 123.339 119.800 -0.328 0.000 2.200 50 Q HA 0.107 4.401 4.340 -0.077 0.000 0.197 50 Q C 0.076 176.017 176.000 -0.098 0.000 0.953 50 Q CA 0.854 56.490 55.803 -0.279 0.000 0.851 50 Q CB 0.359 28.754 28.738 -0.573 0.000 0.938 50 Q HN 0.690 nan 8.270 nan 0.000 0.488 51 K N -0.413 119.974 120.400 -0.023 0.000 2.589 51 K HA 0.227 4.501 4.320 -0.077 0.000 0.265 51 K C -1.483 175.195 176.600 0.131 0.000 0.935 51 K CA -0.289 56.045 56.287 0.078 0.000 0.850 51 K CB 1.923 34.506 32.500 0.139 0.000 1.372 51 K HN -0.203 nan 8.250 nan 0.000 0.420 52 V N 6.548 126.532 119.914 0.118 0.000 2.397 52 V HA 0.043 4.117 4.120 -0.077 0.000 0.262 52 V C 1.518 177.697 176.094 0.142 0.000 1.047 52 V CA 0.078 62.462 62.300 0.140 0.000 1.003 52 V CB 0.379 32.269 31.823 0.113 0.000 1.037 52 V HN 0.778 nan 8.190 nan 0.000 0.480 53 L N 3.932 125.264 121.223 0.181 0.000 2.046 53 L HA 0.043 4.337 4.340 -0.077 0.000 0.208 53 L C 1.325 178.247 176.870 0.085 0.000 1.077 53 L CA 1.426 56.355 54.840 0.150 0.000 0.747 53 L CB -0.123 42.057 42.059 0.202 0.000 0.896 53 L HN 0.640 nan 8.230 nan 0.000 0.432 54 R N 0.031 120.598 120.500 0.112 0.000 2.634 54 R HA 0.305 4.599 4.340 -0.077 0.000 0.263 54 R C -1.862 174.548 176.300 0.183 0.000 1.060 54 R CA -0.584 55.546 56.100 0.051 0.000 0.898 54 R CB 1.905 32.089 30.300 -0.194 0.000 1.253 54 R HN 0.061 nan 8.270 nan 0.000 0.461 55 E N 1.067 121.347 120.200 0.133 0.000 2.331 55 E HA 0.419 4.722 4.350 -0.077 0.000 0.275 55 E C -1.720 174.948 176.600 0.113 0.000 0.895 55 E CA -0.789 55.702 56.400 0.152 0.000 0.753 55 E CB 2.309 32.075 29.700 0.109 0.000 1.216 55 E HN 0.334 nan 8.360 nan 0.000 0.434 56 S N 1.388 117.161 115.700 0.122 0.000 2.756 56 S HA 0.598 5.022 4.470 -0.077 0.000 0.303 56 S C 0.250 174.891 174.600 0.067 0.000 1.135 56 S CA -0.054 58.198 58.200 0.086 0.000 1.066 56 S CB 0.840 64.098 63.200 0.096 0.000 1.008 56 S HN 0.804 nan 8.310 nan 0.000 0.482 57 A N 5.153 128.003 122.820 0.050 0.000 1.968 57 A HA 0.024 4.298 4.320 -0.077 0.000 0.217 57 A C 2.096 179.702 177.584 0.037 0.000 1.169 57 A CA 0.976 53.038 52.037 0.041 0.000 0.638 57 A CB -0.395 18.626 19.000 0.035 0.000 0.812 57 A HN 0.847 nan 8.150 nan 0.000 0.446 58 R N -0.141 120.381 120.500 0.036 0.000 2.073 58 R HA -0.150 4.143 4.340 -0.077 0.000 0.234 58 R C 0.456 176.780 176.300 0.041 0.000 1.134 58 R CA 1.857 57.977 56.100 0.034 0.000 0.952 58 R CB -0.185 30.132 30.300 0.028 0.000 0.850 58 R HN 0.393 nan 8.270 nan 0.000 0.433 59 D N 0.572 121.002 120.400 0.050 0.000 2.339 59 D HA 0.002 4.595 4.640 -0.077 0.000 0.217 59 D C -0.210 176.113 176.300 0.039 0.000 1.050 59 D CA 0.244 54.276 54.000 0.053 0.000 0.856 59 D CB 0.379 41.225 40.800 0.076 0.000 0.922 59 D HN 0.043 nan 8.370 nan 0.000 0.518 60 K N 0.351 120.771 120.400 0.034 0.000 3.257 60 K HA -0.215 4.059 4.320 -0.077 0.000 0.270 60 K C -0.117 176.486 176.600 0.005 0.000 0.984 60 K CA 0.322 56.618 56.287 0.015 0.000 0.739 60 K CB -2.056 30.439 32.500 -0.007 0.000 1.351 60 K HN 0.408 nan 8.250 nan 0.000 0.463 61 I N 0.103 120.693 120.570 0.035 0.000 2.722 61 I HA 0.604 4.728 4.170 -0.077 0.000 0.295 61 I C -0.739 175.421 176.117 0.071 0.000 1.161 61 I CA -1.466 59.843 61.300 0.016 0.000 1.032 61 I CB 1.656 39.687 38.000 0.052 0.000 1.244 61 I HN 0.274 nan 8.210 nan 0.000 0.421 62 I N 2.395 122.957 120.570 -0.014 0.000 2.722 62 I HA 0.546 4.669 4.170 -0.077 0.000 0.295 62 I C -1.914 174.188 176.117 -0.025 0.000 1.161 62 I CA -0.565 60.790 61.300 0.093 0.000 1.032 62 I CB 2.237 40.272 38.000 0.058 0.000 1.244 62 I HN 0.323 nan 8.210 nan 0.000 0.421 63 F N 5.472 125.421 119.950 -0.002 0.000 2.403 63 F HA 0.629 5.109 4.527 -0.079 0.000 0.355 63 F C -0.457 175.366 175.800 0.039 0.000 1.119 63 F CA -0.618 57.360 58.000 -0.037 0.000 1.007 63 F CB 1.715 40.676 39.000 -0.065 0.000 1.194 63 F HN 0.245 nan 8.300 nan 0.000 0.443 64 L N 3.544 124.884 121.223 0.195 0.000 2.322 64 L HA 0.423 4.717 4.340 -0.077 0.000 0.281 64 L C -0.193 176.878 176.870 0.334 0.000 1.014 64 L CA -0.730 54.271 54.840 0.267 0.000 0.815 64 L CB 1.822 44.066 42.059 0.309 0.000 1.247 64 L HN 0.628 nan 8.230 nan 0.000 0.421 65 H N 2.407 121.574 119.070 0.162 0.000 2.594 65 H HA 0.492 5.001 4.556 -0.078 0.000 0.304 65 H C -0.514 174.771 175.328 -0.072 0.000 1.068 65 H CA -0.601 55.495 56.048 0.079 0.000 1.308 65 H CB 1.347 31.147 29.762 0.064 0.000 1.409 65 H HN 0.755 nan 8.280 nan 0.000 0.460 66 G N 4.636 113.274 108.800 -0.269 0.000 2.448 66 G HA2 0.208 4.122 3.960 -0.077 0.000 0.324 66 G HA3 0.208 4.122 3.960 -0.077 0.000 0.324 66 G C -0.877 173.591 174.900 -0.718 0.000 1.203 66 G CA -0.805 43.703 45.100 -0.987 0.000 0.954 66 G HN 0.485 nan 8.290 nan 0.000 0.480 67 K N 0.479 120.472 120.400 -0.678 0.000 2.249 67 K HA 0.440 4.714 4.320 -0.077 0.000 0.280 67 K C 0.043 176.382 176.600 -0.434 0.000 1.033 67 K CA -0.292 55.737 56.287 -0.430 0.000 0.946 67 K CB 1.648 33.963 32.500 -0.308 0.000 1.005 67 K HN 0.539 nan 8.250 nan 0.000 0.469 68 V N 0.428 120.140 119.914 -0.337 0.000 2.656 68 V HA 0.577 4.651 4.120 -0.077 0.000 0.307 68 V C -0.414 175.596 176.094 -0.140 0.000 1.051 68 V CA -1.013 61.097 62.300 -0.317 0.000 0.893 68 V CB 1.508 32.936 31.823 -0.658 0.000 0.999 68 V HN 0.935 nan 8.190 nan 0.000 0.426 79 D N -0.101 120.381 120.400 0.136 0.000 2.256 79 D HA 0.744 5.338 4.640 -0.077 0.000 0.246 79 D C -0.472 175.938 176.300 0.183 0.000 1.042 79 D CA 0.193 54.288 54.000 0.158 0.000 0.841 79 D CB 1.843 42.776 40.800 0.221 0.000 1.223 79 D HN 0.905 nan 8.370 nan 0.000 0.470 80 A N 1.614 124.488 122.820 0.090 0.000 2.386 80 A HA 0.608 4.882 4.320 -0.077 0.000 0.311 80 A C -0.792 176.920 177.584 0.214 0.000 1.068 80 A CA -0.668 51.437 52.037 0.113 0.000 0.743 80 A CB 1.441 20.282 19.000 -0.265 0.000 1.258 80 A HN 0.315 nan 8.150 nan 0.000 0.429 81 V N 2.158 122.194 119.914 0.203 0.000 2.394 81 V HA 0.478 4.552 4.120 -0.077 0.000 0.282 81 V C -0.372 175.808 176.094 0.143 0.000 1.031 81 V CA -0.416 61.989 62.300 0.176 0.000 0.881 81 V CB 1.363 33.243 31.823 0.095 0.000 0.982 81 V HN 0.629 nan 8.190 nan 0.000 0.451 82 V N 6.623 126.623 119.914 0.143 0.000 2.409 82 V HA 0.519 4.593 4.120 -0.077 0.000 0.291 82 V C -0.252 175.769 176.094 -0.121 0.000 1.020 82 V CA -0.403 61.907 62.300 0.016 0.000 0.848 82 V CB 1.779 33.581 31.823 -0.034 0.000 0.990 82 V HN 0.682 nan 8.190 nan 0.000 0.430 83 I N 6.167 126.591 120.570 -0.243 0.000 2.362 83 I HA 0.490 4.614 4.170 -0.077 0.000 0.289 83 I C -1.007 174.911 176.117 -0.332 0.000 0.994 83 I CA -0.503 60.519 61.300 -0.462 0.000 1.158 83 I CB 1.601 39.189 38.000 -0.687 0.000 1.315 83 I HN 0.356 nan 8.210 nan 0.000 0.451 84 L N 6.567 127.611 121.223 -0.299 0.000 2.341 84 L HA 0.549 4.843 4.340 -0.077 0.000 0.278 84 L C -0.278 176.478 176.870 -0.188 0.000 1.005 84 L CA -0.244 54.475 54.840 -0.203 0.000 0.818 84 L CB 1.677 43.647 42.059 -0.149 0.000 1.259 84 L HN 0.540 nan 8.230 nan 0.000 0.418 85 E N 2.766 122.876 120.200 -0.151 0.000 2.246 85 E HA 0.370 4.673 4.350 -0.077 0.000 0.266 85 E C -1.031 175.510 176.600 -0.098 0.000 0.880 85 E CA -0.889 55.441 56.400 -0.116 0.000 0.762 85 E CB 1.415 31.048 29.700 -0.112 0.000 1.180 85 E HN 0.326 nan 8.360 nan 0.000 0.416 86 K N 1.656 122.003 120.400 -0.088 0.000 2.276 86 K HA 0.152 4.426 4.320 -0.077 0.000 0.259 86 K C 0.173 176.694 176.600 -0.131 0.000 1.001 86 K CA -0.049 56.172 56.287 -0.110 0.000 0.927 86 K CB 0.738 33.173 32.500 -0.108 0.000 0.969 86 K HN 0.648 nan 8.250 nan 0.000 0.490 87 T N -0.630 113.817 114.554 -0.179 0.000 2.929 87 T HA 0.480 4.784 4.350 -0.077 0.000 0.284 87 T C -2.216 172.315 174.700 -0.282 0.000 1.014 87 T CA -1.836 60.154 62.100 -0.183 0.000 1.051 87 T CB 0.911 69.686 68.868 -0.156 0.000 1.028 87 T HN 0.209 nan 8.240 nan 0.000 0.485 88 P HA 0.288 nan 4.420 nan 0.000 0.270 88 P C -0.719 176.428 177.300 -0.255 0.000 1.223 88 P CA -0.523 62.464 63.100 -0.188 0.000 0.785 88 P CB 0.171 31.846 31.700 -0.043 0.000 0.923 89 F N 0.134 120.079 119.950 -0.008 0.000 2.429 89 F HA 0.165 4.644 4.527 -0.081 0.000 0.348 89 F C 1.348 177.143 175.800 -0.008 0.000 1.109 89 F CA 0.095 58.089 58.000 -0.011 0.000 1.232 89 F CB 0.489 39.481 39.000 -0.013 0.000 1.157 89 F HN 0.121 nan 8.300 nan 0.000 0.564 90 Q N 2.177 122.083 119.800 0.176 0.000 2.278 90 Q HA 0.219 4.513 4.340 -0.077 0.000 0.257 90 Q C 0.837 176.899 176.000 0.103 0.000 0.928 90 Q CA -0.508 55.358 55.803 0.105 0.000 0.932 90 Q CB 2.130 30.904 28.738 0.061 0.000 1.221 90 Q HN 0.604 nan 8.270 nan 0.000 0.434 91 V N 2.222 122.176 119.914 0.067 0.000 2.287 91 V HA -0.300 3.774 4.120 -0.077 0.000 0.248 91 V C 1.981 178.089 176.094 0.023 0.000 1.053 91 V CA 2.287 64.609 62.300 0.036 0.000 1.027 91 V CB -0.361 31.475 31.823 0.021 0.000 0.646 91 V HN 0.775 nan 8.190 nan 0.000 0.447 92 E N 0.100 120.314 120.200 0.024 0.000 2.110 92 E HA -0.212 4.092 4.350 -0.077 0.000 0.193 92 E C 2.279 178.890 176.600 0.018 0.000 0.988 92 E CA 1.397 57.805 56.400 0.014 0.000 0.804 92 E CB -0.245 29.462 29.700 0.013 0.000 0.745 92 E HN 0.673 nan 8.360 nan 0.000 0.458 93 Q N -0.641 119.179 119.800 0.034 0.000 2.079 93 Q HA -0.109 4.185 4.340 -0.077 0.000 0.200 93 Q C 2.234 178.257 176.000 0.038 0.000 0.974 93 Q CA 1.587 57.415 55.803 0.041 0.000 0.840 93 Q CB 0.053 28.829 28.738 0.063 0.000 0.898 93 Q HN 0.218 nan 8.270 nan 0.000 0.430 94 V N 0.888 120.824 119.914 0.037 0.000 2.323 94 V HA -0.233 3.841 4.120 -0.077 0.000 0.244 94 V C 2.286 178.357 176.094 -0.038 0.000 1.041 94 V CA 1.727 64.018 62.300 -0.014 0.000 1.025 94 V CB -0.976 30.801 31.823 -0.077 0.000 0.656 94 V HN 0.372 nan 8.190 nan 0.000 0.451 95 A N 0.793 123.596 122.820 -0.029 0.000 1.908 95 A HA -0.301 3.973 4.320 -0.077 0.000 0.218 95 A C 2.280 179.848 177.584 -0.026 0.000 1.181 95 A CA 2.167 54.184 52.037 -0.032 0.000 0.627 95 A CB -0.547 18.440 19.000 -0.023 0.000 0.818 95 A HN 0.761 nan 8.150 nan 0.000 0.445 96 Q N -0.906 118.885 119.800 -0.014 0.000 2.123 96 Q HA -0.108 4.186 4.340 -0.077 0.000 0.199 96 Q C 1.962 177.954 176.000 -0.014 0.000 0.966 96 Q CA 1.486 57.282 55.803 -0.011 0.000 0.845 96 Q CB -0.604 28.132 28.738 -0.003 0.000 0.907 96 Q HN 0.439 nan 8.270 nan 0.000 0.439 97 L N 1.390 122.605 121.223 -0.012 0.000 2.012 97 L HA -0.123 4.171 4.340 -0.077 0.000 0.210 97 L C 2.164 179.013 176.870 -0.036 0.000 1.073 97 L CA 1.665 56.495 54.840 -0.016 0.000 0.748 97 L CB -0.608 41.447 42.059 -0.008 0.000 0.891 97 L HN 0.295 nan 8.230 nan 0.000 0.431 98 L N -0.792 120.400 121.223 -0.051 0.000 2.362 98 L HA -0.117 4.177 4.340 -0.077 0.000 0.219 98 L C 1.610 178.445 176.870 -0.057 0.000 1.134 98 L CA 1.323 56.121 54.840 -0.070 0.000 0.807 98 L CB -0.856 41.152 42.059 -0.084 0.000 0.927 98 L HN 0.499 nan 8.230 nan 0.000 0.447 99 T N -4.097 110.432 114.554 -0.041 0.000 3.145 99 T HA 0.263 4.567 4.350 -0.077 0.000 0.255 99 T C 0.878 175.563 174.700 -0.026 0.000 1.039 99 T CA 0.220 62.299 62.100 -0.033 0.000 0.928 99 T CB 0.504 69.356 68.868 -0.027 0.000 1.029 99 T HN 0.233 nan 8.240 nan 0.000 0.554 100 G N 0.449 109.233 108.800 -0.025 0.000 4.184 100 G HA2 0.442 4.355 3.960 -0.077 0.000 0.282 100 G HA3 0.442 4.355 3.960 -0.077 0.000 0.282 100 G C -0.063 174.829 174.900 -0.013 0.000 1.223 100 G CA -0.629 44.461 45.100 -0.016 0.000 0.773 100 G HN 0.241 nan 8.290 nan 0.000 0.519 101 S N 0.514 116.204 115.700 -0.017 0.000 3.711 101 S HA -0.132 4.292 4.470 -0.077 0.000 0.374 101 S C -1.640 172.956 174.600 -0.006 0.000 0.969 101 S CA 0.346 58.540 58.200 -0.011 0.000 1.198 101 S CB -1.248 61.950 63.200 -0.003 0.000 0.903 101 S HN 0.723 nan 8.310 nan 0.000 0.493 102 P HA 0.316 nan 4.420 nan 0.000 0.278 102 P C -0.313 176.993 177.300 0.010 0.000 1.238 102 P CA -0.235 62.859 63.100 -0.011 0.000 0.794 102 P CB 0.552 32.223 31.700 -0.048 0.000 0.955 103 E N 2.295 122.531 120.200 0.058 0.000 1.861 103 E HA 0.243 4.547 4.350 -0.077 0.000 0.263 103 E C -0.372 176.319 176.600 0.152 0.000 1.137 103 E CA -0.178 56.288 56.400 0.112 0.000 0.944 103 E CB -0.059 29.736 29.700 0.159 0.000 1.092 103 E HN 0.373 nan 8.360 nan 0.000 0.420 104 L N 2.752 124.029 121.223 0.090 0.000 2.329 104 L HA 0.377 4.671 4.340 -0.077 0.000 0.279 104 L C -0.297 176.699 176.870 0.210 0.000 1.014 104 L CA -0.749 54.142 54.840 0.085 0.000 0.814 104 L CB 1.629 43.600 42.059 -0.146 0.000 1.257 104 L HN 0.324 nan 8.230 nan 0.000 0.424 105 Q N 2.970 122.972 119.800 0.337 0.000 2.274 105 Q HA 0.395 4.689 4.340 -0.077 0.000 0.268 105 Q C -1.382 174.839 176.000 0.368 0.000 1.015 105 Q CA -0.594 55.413 55.803 0.340 0.000 0.775 105 Q CB 1.935 30.867 28.738 0.324 0.000 1.256 105 Q HN 0.498 nan 8.270 nan 0.000 0.442 106 L N 3.344 124.710 121.223 0.238 0.000 2.499 106 L HA 0.065 4.359 4.340 -0.077 0.000 0.273 106 L C 0.990 177.883 176.870 0.038 0.000 1.195 106 L CA 1.121 55.931 54.840 -0.051 0.000 0.882 106 L CB 0.751 42.758 42.059 -0.086 0.000 1.133 106 L HN 0.927 nan 8.230 nan 0.000 0.483 107 Q N 4.462 124.217 119.800 -0.074 0.000 2.259 107 Q HA 0.161 4.454 4.340 -0.077 0.000 0.201 107 Q C -0.672 175.455 176.000 0.211 0.000 0.938 107 Q CA 0.674 56.534 55.803 0.096 0.000 0.872 107 Q CB 0.450 29.194 28.738 0.010 0.000 0.971 107 Q HN 0.669 nan 8.270 nan 0.000 0.494 108 F N -2.459 117.406 119.950 -0.141 0.000 2.985 108 F HA 0.390 4.869 4.527 -0.081 0.000 0.332 108 F C -1.588 174.123 175.800 -0.149 0.000 1.126 108 F CA -0.918 57.015 58.000 -0.112 0.000 0.884 108 F CB 0.258 39.220 39.000 -0.063 0.000 1.361 108 F HN -0.121 nan 8.300 nan 0.000 0.450 109 S N 1.483 117.226 115.700 0.072 0.000 2.632 109 S HA 0.842 5.266 4.470 -0.077 0.000 0.289 109 S C -1.755 172.976 174.600 0.218 0.000 1.115 109 S CA -0.605 57.598 58.200 0.005 0.000 0.889 109 S CB 2.149 65.324 63.200 -0.041 0.000 1.116 109 S HN 1.259 nan 8.310 nan 0.000 0.486 110 N N 0.588 119.395 118.700 0.178 0.000 2.905 110 N HA 0.242 4.936 4.740 -0.077 0.000 0.255 110 N C -0.669 174.954 175.510 0.188 0.000 1.199 110 N CA 0.471 53.636 53.050 0.192 0.000 0.911 110 N CB 1.304 39.937 38.487 0.245 0.000 1.550 110 N HN 0.990 nan 8.380 nan 0.000 0.599 111 D N 1.361 121.836 120.400 0.124 0.000 3.639 111 D HA -0.295 4.299 4.640 -0.077 0.000 0.162 111 D C 1.125 177.464 176.300 0.065 0.000 1.054 111 D CA 2.956 57.018 54.000 0.103 0.000 1.085 111 D CB -0.988 39.898 40.800 0.144 0.000 0.547 111 D HN 0.544 nan 8.370 nan 0.000 0.595 112 I N -1.781 118.794 120.570 0.009 0.000 3.564 112 I HA 0.189 4.313 4.170 -0.077 0.000 0.294 112 I C 0.024 175.972 176.117 -0.281 0.000 1.289 112 I CA 0.042 61.242 61.300 -0.166 0.000 1.325 112 I CB -0.380 37.457 38.000 -0.272 0.000 1.039 112 I HN 0.137 nan 8.210 nan 0.000 0.474 113 Y N 1.784 122.071 120.300 -0.021 0.000 2.360 113 Y HA 0.617 5.122 4.550 -0.075 0.000 0.337 113 Y C 0.373 176.190 175.900 -0.139 0.000 1.039 113 Y CA -0.708 57.355 58.100 -0.061 0.000 1.109 113 Y CB 1.728 40.161 38.460 -0.045 0.000 1.201 113 Y HN 0.158 nan 8.280 nan 0.000 0.458 114 S N 0.638 116.307 115.700 -0.050 0.000 2.541 114 S HA 0.713 5.137 4.470 -0.077 0.000 0.271 114 S C -0.979 173.378 174.600 -0.405 0.000 1.133 114 S CA -0.878 57.134 58.200 -0.314 0.000 0.876 114 S CB 2.077 65.117 63.200 -0.266 0.000 1.105 114 S HN 0.550 nan 8.310 nan 0.000 0.470 115 T N 1.321 115.423 114.554 -0.753 0.000 2.900 115 T HA 0.755 5.059 4.350 -0.077 0.000 0.295 115 T C -1.993 172.319 174.700 -0.646 0.000 1.044 115 T CA -0.312 61.456 62.100 -0.553 0.000 0.995 115 T CB 0.702 69.252 68.868 -0.530 0.000 1.072 115 T HN 0.588 nan 8.240 nan 0.000 0.473 116 Y N 1.232 121.391 120.300 -0.235 0.000 2.609 116 Y HA 0.489 4.993 4.550 -0.078 0.000 0.342 116 Y C 0.310 176.040 175.900 -0.282 0.000 1.058 116 Y CA -1.199 56.803 58.100 -0.163 0.000 1.055 116 Y CB 1.446 39.855 38.460 -0.084 0.000 1.292 116 Y HN 0.555 nan 8.280 nan 0.000 0.476 117 H N 2.155 121.305 119.070 0.133 0.000 2.517 117 H HA 0.422 4.933 4.556 -0.076 0.000 0.317 117 H C -1.257 174.018 175.328 -0.089 0.000 1.080 117 H CA -0.551 55.480 56.048 -0.029 0.000 1.301 117 H CB 2.119 31.920 29.762 0.065 0.000 1.425 117 H HN 0.407 nan 8.280 nan 0.000 0.471 118 L N 3.973 125.068 121.223 -0.213 0.000 2.341 118 L HA 0.379 4.672 4.340 -0.077 0.000 0.278 118 L C -1.536 175.071 176.870 -0.438 0.000 1.005 118 L CA -0.468 54.267 54.840 -0.175 0.000 0.818 118 L CB 0.780 42.774 42.059 -0.108 0.000 1.259 118 L HN 0.331 nan 8.230 nan 0.000 0.418 119 F N 6.170 126.163 119.950 0.071 0.000 2.307 119 F HA 0.539 5.021 4.527 -0.075 0.000 0.369 119 F C -1.967 173.859 175.800 0.043 0.000 1.076 119 F CA -1.756 56.279 58.000 0.058 0.000 1.149 119 F CB 0.613 39.641 39.000 0.047 0.000 1.410 119 F HN 0.416 nan 8.300 nan 0.000 0.481 120 P HA 0.224 nan 4.420 nan 0.000 0.274 120 P C -2.387 174.969 177.300 0.092 0.000 1.246 120 P CA -1.237 61.919 63.100 0.092 0.000 0.795 120 P CB 0.051 31.802 31.700 0.085 0.000 1.006 121 P HA 0.061 nan 4.420 nan 0.000 0.271 121 P C 0.804 178.129 177.300 0.041 0.000 1.244 121 P CA -0.243 62.887 63.100 0.050 0.000 0.793 121 P CB 0.670 32.391 31.700 0.036 0.000 0.984 122 R N 0.913 121.431 120.500 0.029 0.000 2.139 122 R HA -0.204 4.090 4.340 -0.077 0.000 0.243 122 R C 1.725 178.030 176.300 0.010 0.000 1.145 122 R CA 1.668 57.779 56.100 0.018 0.000 0.976 122 R CB -0.908 29.398 30.300 0.009 0.000 0.866 122 R HN 0.409 nan 8.270 nan 0.000 0.449 123 Q N 0.304 120.112 119.800 0.012 0.000 2.364 123 Q HA -0.046 4.248 4.340 -0.077 0.000 0.207 123 Q C 1.300 177.302 176.000 0.004 0.000 0.970 123 Q CA 0.950 56.757 55.803 0.006 0.000 0.888 123 Q CB 0.134 28.879 28.738 0.012 0.000 0.951 123 Q HN 0.353 nan 8.270 nan 0.000 0.469 124 L N 0.027 121.259 121.223 0.015 0.000 2.607 124 L HA 0.043 4.337 4.340 -0.077 0.000 0.228 124 L C 0.825 177.670 176.870 -0.041 0.000 1.123 124 L CA 0.424 55.268 54.840 0.007 0.000 0.890 124 L CB 0.223 42.333 42.059 0.084 0.000 1.103 124 L HN 0.052 nan 8.230 nan 0.000 0.468 125 N N -1.209 117.475 118.700 -0.026 0.000 2.236 125 N HA -0.000 4.693 4.740 -0.077 0.000 0.196 125 N C 0.210 175.690 175.510 -0.049 0.000 1.114 125 N CA 0.005 53.037 53.050 -0.030 0.000 0.859 125 N CB 0.041 38.532 38.487 0.005 0.000 0.982 125 N HN 0.163 nan 8.380 nan 0.000 0.493 126 D N 1.117 121.483 120.400 -0.057 0.000 2.583 126 D HA -0.056 4.538 4.640 -0.077 0.000 0.232 126 D C -0.569 175.683 176.300 -0.080 0.000 1.128 126 D CA 0.589 54.551 54.000 -0.063 0.000 0.859 126 D CB 0.756 41.518 40.800 -0.063 0.000 1.169 126 D HN -0.209 nan 8.370 nan 0.000 0.481 127 V N 5.251 125.119 119.914 -0.075 0.000 2.407 127 V HA 0.169 4.243 4.120 -0.077 0.000 0.291 127 V C 0.400 176.441 176.094 -0.087 0.000 1.018 127 V CA -0.995 61.253 62.300 -0.085 0.000 0.842 127 V CB 1.595 33.370 31.823 -0.081 0.000 0.996 127 V HN 0.481 nan 8.190 nan 0.000 0.426 128 K N 3.261 123.606 120.400 -0.091 0.000 2.383 128 K HA 0.291 4.565 4.320 -0.077 0.000 0.286 128 K C -0.429 176.105 176.600 -0.109 0.000 1.051 128 K CA 0.205 56.438 56.287 -0.089 0.000 0.974 128 K CB 0.372 32.823 32.500 -0.082 0.000 0.968 128 K HN 0.742 nan 8.250 nan 0.000 0.475 129 T N 3.647 118.139 114.554 -0.103 0.000 2.833 129 T HA 0.201 4.504 4.350 -0.077 0.000 0.297 129 T C -0.973 173.665 174.700 -0.103 0.000 1.015 129 T CA -0.618 61.410 62.100 -0.119 0.000 0.963 129 T CB 1.522 70.320 68.868 -0.116 0.000 0.955 129 T HN 0.480 nan 8.240 nan 0.000 0.449 130 T N 3.161 117.644 114.554 -0.119 0.000 2.779 130 T HA 0.545 4.849 4.350 -0.077 0.000 0.280 130 T C -0.104 174.561 174.700 -0.058 0.000 0.987 130 T CA -0.530 61.520 62.100 -0.084 0.000 0.966 130 T CB 1.074 69.885 68.868 -0.096 0.000 0.933 130 T HN 0.325 nan 8.240 nan 0.000 0.442 131 V N 4.054 123.968 119.914 -0.001 0.000 2.459 131 V HA 0.482 4.556 4.120 -0.077 0.000 0.295 131 V C -0.204 175.953 176.094 0.105 0.000 1.029 131 V CA -0.806 61.543 62.300 0.082 0.000 0.874 131 V CB 1.823 33.711 31.823 0.108 0.000 0.985 131 V HN 0.693 nan 8.190 nan 0.000 0.438 132 V N 5.664 125.650 119.914 0.120 0.000 2.334 132 V HA 0.510 4.584 4.120 -0.077 0.000 0.281 132 V C -1.014 175.192 176.094 0.188 0.000 1.016 132 V CA -0.593 61.742 62.300 0.059 0.000 0.832 132 V CB 1.036 32.805 31.823 -0.091 0.000 0.999 132 V HN 0.800 nan 8.190 nan 0.000 0.439 133 Y N 6.560 126.893 120.300 0.055 0.000 2.399 133 Y HA 0.713 5.217 4.550 -0.077 0.000 0.327 133 Y C -2.713 173.237 175.900 0.083 0.000 1.111 133 Y CA -2.390 55.774 58.100 0.106 0.000 1.047 133 Y CB 1.896 40.532 38.460 0.294 0.000 1.259 133 Y HN 0.597 nan 8.280 nan 0.000 0.434 134 P HA 0.600 nan 4.420 nan 0.000 0.278 134 P C -1.277 175.997 177.300 -0.044 0.000 1.238 134 P CA -0.440 62.464 63.100 -0.327 0.000 0.794 134 P CB 1.166 32.661 31.700 -0.342 0.000 0.955 135 A N 1.719 124.582 122.820 0.071 0.000 2.289 135 A HA 0.548 4.822 4.320 -0.077 0.000 0.298 135 A C 0.665 178.354 177.584 0.174 0.000 1.208 135 A CA -0.355 51.737 52.037 0.092 0.000 0.845 135 A CB -0.136 18.928 19.000 0.107 0.000 1.125 135 A HN 0.661 nan 8.150 nan 0.000 0.517 136 T N -0.341 114.418 114.554 0.341 0.000 2.847 136 T HA 0.314 4.618 4.350 -0.077 0.000 0.279 136 T C 0.923 175.680 174.700 0.095 0.000 0.984 136 T CA 0.220 62.421 62.100 0.168 0.000 0.988 136 T CB 0.905 69.838 68.868 0.110 0.000 1.040 136 T HN 0.607 nan 8.240 nan 0.000 0.528 137 E N 0.419 120.632 120.200 0.023 0.000 2.160 137 E HA -0.164 4.140 4.350 -0.077 0.000 0.195 137 E C 1.929 178.505 176.600 -0.039 0.000 0.991 137 E CA 1.454 57.847 56.400 -0.012 0.000 0.810 137 E CB -0.308 29.383 29.700 -0.016 0.000 0.742 137 E HN 0.699 nan 8.360 nan 0.000 0.466 138 K N -0.492 119.860 120.400 -0.081 0.000 2.057 138 K HA -0.153 4.121 4.320 -0.077 0.000 0.207 138 K C 1.847 178.332 176.600 -0.192 0.000 1.049 138 K CA 1.988 58.180 56.287 -0.159 0.000 0.931 138 K CB -0.515 31.849 32.500 -0.227 0.000 0.714 138 K HN 0.395 nan 8.250 nan 0.000 0.440 139 H N -0.214 118.824 119.070 -0.054 0.000 2.290 139 H HA -0.054 4.455 4.556 -0.078 0.000 0.298 139 H C 1.847 177.169 175.328 -0.011 0.000 1.087 139 H CA 2.069 58.093 56.048 -0.040 0.000 1.291 139 H CB -0.112 29.731 29.762 0.136 0.000 1.369 139 H HN 0.051 nan 8.280 nan 0.000 0.492 140 L N 0.203 121.506 121.223 0.132 0.000 2.127 140 L HA -0.215 4.079 4.340 -0.077 0.000 0.211 140 L C 2.330 179.209 176.870 0.014 0.000 1.089 140 L CA 0.913 55.782 54.840 0.048 0.000 0.757 140 L CB -0.267 41.715 42.059 -0.129 0.000 0.899 140 L HN 0.363 nan 8.230 nan 0.000 0.434 141 Q N 0.519 120.294 119.800 -0.041 0.000 2.137 141 Q HA -0.157 4.137 4.340 -0.077 0.000 0.198 141 Q C 2.194 178.131 176.000 -0.106 0.000 0.960 141 Q CA 1.387 57.154 55.803 -0.061 0.000 0.847 141 Q CB -0.050 28.648 28.738 -0.068 0.000 0.915 141 Q HN 0.604 nan 8.270 nan 0.000 0.448 142 K N -0.864 119.411 120.400 -0.208 0.000 2.211 142 K HA -0.120 4.154 4.320 -0.077 0.000 0.203 142 K C 1.376 177.771 176.600 -0.341 0.000 1.050 142 K CA 1.347 57.441 56.287 -0.322 0.000 0.945 142 K CB -0.248 31.968 32.500 -0.472 0.000 0.732 142 K HN 0.175 nan 8.250 nan 0.000 0.451 143 Y N 0.979 121.258 120.300 -0.034 0.000 2.503 143 Y HA 0.187 4.689 4.550 -0.079 0.000 0.277 143 Y C 1.037 176.839 175.900 -0.164 0.000 1.102 143 Y CA -0.919 57.102 58.100 -0.132 0.000 1.261 143 Y CB 0.401 38.870 38.460 0.015 0.000 1.096 143 Y HN -0.004 nan 8.280 nan 0.000 0.546 144 L N 3.364 124.624 121.223 0.063 0.000 2.499 144 L HA 0.129 4.423 4.340 -0.077 0.000 0.273 144 L C -0.065 176.798 176.870 -0.011 0.000 1.195 144 L CA -0.091 54.769 54.840 0.032 0.000 0.882 144 L CB 0.349 42.426 42.059 0.031 0.000 1.133 144 L HN 0.219 nan 8.230 nan 0.000 0.483 145 R N 3.877 124.371 120.500 -0.010 0.000 2.513 145 R HA 0.455 4.749 4.340 -0.077 0.000 0.301 145 R C -1.101 175.204 176.300 0.008 0.000 0.968 145 R CA -0.923 55.169 56.100 -0.012 0.000 0.872 145 R CB 1.231 31.512 30.300 -0.032 0.000 1.177 145 R HN 0.495 nan 8.270 nan 0.000 0.444 146 Q N 1.830 121.636 119.800 0.011 0.000 2.392 146 Q HA 0.070 4.364 4.340 -0.077 0.000 0.262 146 Q C -0.346 175.663 176.000 0.016 0.000 1.003 146 Q CA 0.353 56.167 55.803 0.018 0.000 0.888 146 Q CB 0.691 29.441 28.738 0.020 0.000 1.260 146 Q HN 0.595 nan 8.270 nan 0.000 0.435 147 D N 1.616 122.028 120.400 0.020 0.000 2.399 147 D HA 0.176 4.769 4.640 -0.077 0.000 0.241 147 D C 0.041 176.349 176.300 0.014 0.000 1.133 147 D CA 0.221 54.231 54.000 0.017 0.000 0.890 147 D CB 0.777 41.588 40.800 0.018 0.000 1.201 147 D HN 0.254 nan 8.370 nan 0.000 0.432 148 L N 2.051 123.281 121.223 0.010 0.000 2.334 148 L HA 0.522 4.816 4.340 -0.077 0.000 0.272 148 L C 0.436 177.308 176.870 0.004 0.000 1.020 148 L CA -0.936 53.910 54.840 0.011 0.000 0.812 148 L CB 1.342 43.407 42.059 0.009 0.000 1.264 148 L HN 0.064 nan 8.230 nan 0.000 0.439 149 R N 1.715 122.216 120.500 0.002 0.000 2.686 149 R HA 0.553 4.847 4.340 -0.077 0.000 0.286 149 R C -1.208 175.073 176.300 -0.031 0.000 0.969 149 R CA -1.037 55.055 56.100 -0.014 0.000 0.898 149 R CB 2.383 32.674 30.300 -0.016 0.000 1.183 149 R HN 0.331 nan 8.270 nan 0.000 0.456 150 L N 2.254 123.446 121.223 -0.051 0.000 2.350 150 L HA 0.488 4.782 4.340 -0.077 0.000 0.275 150 L C -0.501 176.279 176.870 -0.151 0.000 1.099 150 L CA -0.355 54.431 54.840 -0.089 0.000 0.808 150 L CB 0.871 42.890 42.059 -0.066 0.000 1.149 150 L HN 0.567 nan 8.230 nan 0.000 0.442 151 I N 3.473 123.868 120.570 -0.293 0.000 2.647 151 I HA 0.469 4.593 4.170 -0.077 0.000 0.295 151 I C -0.874 174.995 176.117 -0.413 0.000 1.078 151 I CA -0.410 60.677 61.300 -0.355 0.000 1.048 151 I CB 1.668 39.414 38.000 -0.423 0.000 1.239 151 I HN 0.516 nan 8.210 nan 0.000 0.421 152 R N 5.451 125.814 120.500 -0.228 0.000 2.239 152 R HA 0.324 4.618 4.340 -0.077 0.000 0.332 152 R C -0.761 175.495 176.300 -0.073 0.000 0.988 152 R CA -0.563 55.458 56.100 -0.133 0.000 0.859 152 R CB 1.149 31.411 30.300 -0.063 0.000 1.148 152 R HN 0.534 nan 8.270 nan 0.000 0.482 153 E N 3.416 123.612 120.200 -0.006 0.000 2.046 153 E HA 0.069 4.373 4.350 -0.077 0.000 0.279 153 E C -0.185 176.503 176.600 0.146 0.000 0.989 153 E CA -0.386 56.098 56.400 0.140 0.000 0.798 153 E CB 0.945 30.899 29.700 0.423 0.000 1.086 153 E HN 0.529 nan 8.360 nan 0.000 0.399 154 T N 1.058 115.672 114.554 0.100 0.000 2.802 154 T HA 0.159 4.463 4.350 -0.077 0.000 0.305 154 T C 1.422 176.191 174.700 0.116 0.000 1.053 154 T CA -0.155 61.989 62.100 0.074 0.000 1.058 154 T CB 1.371 70.266 68.868 0.045 0.000 0.988 154 T HN 0.478 nan 8.240 nan 0.000 0.539 155 G N 0.530 109.373 108.800 0.071 0.000 2.469 155 G HA2 -0.214 3.700 3.960 -0.077 0.000 0.219 155 G HA3 -0.214 3.700 3.960 -0.077 0.000 0.219 155 G C 1.206 176.199 174.900 0.156 0.000 1.150 155 G CA 0.811 45.970 45.100 0.099 0.000 0.763 155 G HN 0.809 nan 8.290 nan 0.000 0.561 156 D N 0.752 121.213 120.400 0.102 0.000 2.149 156 D HA -0.053 4.541 4.640 -0.077 0.000 0.201 156 D C 2.090 178.450 176.300 0.100 0.000 0.972 156 D CA 0.791 54.844 54.000 0.089 0.000 0.835 156 D CB -0.258 40.573 40.800 0.052 0.000 0.966 156 D HN 0.161 nan 8.370 nan 0.000 0.476 157 D N -0.056 120.413 120.400 0.115 0.000 2.123 157 D HA -0.194 4.400 4.640 -0.077 0.000 0.196 157 D C 1.920 178.320 176.300 0.166 0.000 0.992 157 D CA 0.729 54.802 54.000 0.121 0.000 0.833 157 D CB -0.470 40.408 40.800 0.131 0.000 0.954 157 D HN 0.304 nan 8.370 nan 0.000 0.455 158 Y N 1.797 122.170 120.300 0.121 0.000 2.114 158 Y HA -0.173 4.331 4.550 -0.076 0.000 0.284 158 Y C 2.398 178.358 175.900 0.099 0.000 1.143 158 Y CA 1.661 59.847 58.100 0.143 0.000 1.135 158 Y CB -0.135 38.420 38.460 0.158 0.000 0.980 158 Y HN -0.188 nan 8.280 nan 0.000 0.499 159 R N -0.135 120.383 120.500 0.031 0.000 2.081 159 R HA -0.158 4.136 4.340 -0.077 0.000 0.235 159 R C 1.692 177.931 176.300 -0.101 0.000 1.131 159 R CA 1.602 57.657 56.100 -0.074 0.000 0.960 159 R CB -0.266 30.071 30.300 0.063 0.000 0.856 159 R HN 0.405 nan 8.270 nan 0.000 0.436 160 N N -0.520 118.160 118.700 -0.034 0.000 2.405 160 N HA 0.060 4.754 4.740 -0.077 0.000 0.175 160 N C 1.450 176.946 175.510 -0.023 0.000 1.051 160 N CA 0.912 53.949 53.050 -0.021 0.000 0.899 160 N CB 0.468 38.959 38.487 0.006 0.000 1.000 160 N HN 0.217 nan 8.380 nan 0.000 0.451 161 I N -0.812 119.746 120.570 -0.021 0.000 3.650 161 I HA 0.023 4.147 4.170 -0.077 0.000 0.261 161 I C 1.668 177.787 176.117 0.003 0.000 1.154 161 I CA 0.432 61.734 61.300 0.004 0.000 1.418 161 I CB -0.239 37.778 38.000 0.028 0.000 1.539 161 I HN -0.158 nan 8.210 nan 0.000 0.449 162 T N 2.133 116.686 114.554 -0.001 0.000 2.674 162 T HA -0.114 4.190 4.350 -0.077 0.000 0.265 162 T C 1.963 176.601 174.700 -0.102 0.000 1.039 162 T CA 1.287 63.404 62.100 0.028 0.000 1.150 162 T CB -0.294 68.685 68.868 0.185 0.000 0.864 162 T HN 0.160 nan 8.240 nan 0.000 0.427 163 L N 1.189 122.169 121.223 -0.405 0.000 2.012 163 L HA -0.086 4.208 4.340 -0.077 0.000 0.210 163 L C -0.717 176.040 176.870 -0.188 0.000 1.073 163 L CA 1.897 56.488 54.840 -0.415 0.000 0.748 163 L CB -1.219 40.466 42.059 -0.624 0.000 0.891 163 L HN 0.212 nan 8.230 nan 0.000 0.431 164 P HA -0.187 nan 4.420 nan 0.000 0.216 164 P C 1.148 178.427 177.300 -0.035 0.000 1.150 164 P CA 1.459 64.519 63.100 -0.066 0.000 0.837 164 P CB -0.069 31.609 31.700 -0.037 0.000 0.786 165 H N -0.650 118.371 119.070 -0.082 0.000 2.353 165 H HA -0.087 4.423 4.556 -0.077 0.000 0.300 165 H C 1.590 176.871 175.328 -0.077 0.000 1.090 165 H CA 1.427 57.441 56.048 -0.057 0.000 1.327 165 H CB -0.808 28.935 29.762 -0.030 0.000 1.383 165 H HN -0.125 nan 8.280 nan 0.000 0.508 166 L N 0.878 122.006 121.223 -0.159 0.000 2.046 166 L HA -0.112 4.182 4.340 -0.077 0.000 0.208 166 L C 2.217 178.947 176.870 -0.233 0.000 1.077 166 L CA 1.755 56.438 54.840 -0.261 0.000 0.747 166 L CB -0.789 41.083 42.059 -0.311 0.000 0.896 166 L HN 0.423 nan 8.230 nan 0.000 0.432 167 E N -0.812 119.286 120.200 -0.170 0.000 2.268 167 E HA -0.150 4.154 4.350 -0.077 0.000 0.195 167 E C 2.146 178.677 176.600 -0.115 0.000 0.995 167 E CA 1.066 57.394 56.400 -0.119 0.000 0.836 167 E CB -0.112 29.537 29.700 -0.086 0.000 0.763 167 E HN 0.577 nan 8.360 nan 0.000 0.491 168 S N 0.156 115.763 115.700 -0.154 0.000 2.515 168 S HA -0.084 4.340 4.470 -0.077 0.000 0.231 168 S C 0.818 175.329 174.600 -0.150 0.000 0.987 168 S CA 0.198 58.314 58.200 -0.141 0.000 0.936 168 S CB 0.047 63.157 63.200 -0.150 0.000 0.766 168 S HN 0.112 nan 8.310 nan 0.000 0.528 169 Q N 0.900 120.591 119.800 -0.180 0.000 2.215 169 Q HA 0.580 4.874 4.340 -0.077 0.000 0.256 169 Q C -0.994 174.961 176.000 -0.075 0.000 0.972 169 Q CA -0.537 55.188 55.803 -0.131 0.000 0.889 169 Q CB 1.675 30.320 28.738 -0.155 0.000 1.281 169 Q HN 0.225 nan 8.270 nan 0.000 0.456 170 S N 2.077 117.753 115.700 -0.040 0.000 2.622 170 S HA 0.466 4.890 4.470 -0.077 0.000 0.283 170 S C -1.154 173.449 174.600 0.004 0.000 1.197 170 S CA -0.571 57.619 58.200 -0.017 0.000 1.146 170 S CB -0.111 63.083 63.200 -0.011 0.000 1.007 170 S HN 0.440 nan 8.310 nan 0.000 0.478 171 L N 3.513 124.747 121.223 0.018 0.000 2.313 171 L HA 0.534 4.827 4.340 -0.077 0.000 0.283 171 L C 0.375 177.270 176.870 0.041 0.000 1.013 171 L CA -0.691 54.180 54.840 0.051 0.000 0.816 171 L CB 1.938 44.057 42.059 0.100 0.000 1.236 171 L HN 0.536 nan 8.230 nan 0.000 0.419 172 S N 3.696 119.416 115.700 0.034 0.000 2.513 172 S HA 0.450 4.874 4.470 -0.077 0.000 0.276 172 S C 0.456 175.024 174.600 -0.054 0.000 1.254 172 S CA -0.646 57.545 58.200 -0.014 0.000 1.053 172 S CB 0.491 63.692 63.200 0.002 0.000 0.958 172 S HN 0.568 nan 8.310 nan 0.000 0.491 173 I N 2.664 123.077 120.570 -0.260 0.000 3.762 173 I HA 0.412 4.536 4.170 -0.077 0.000 0.333 173 I C 1.317 176.916 176.117 -0.865 0.000 1.566 173 I CA -0.417 60.522 61.300 -0.600 0.000 1.129 173 I CB 0.263 37.906 38.000 -0.595 0.000 1.218 173 I HN 0.508 nan 8.210 nan 0.000 0.456 174 Q N 2.400 121.923 119.800 -0.461 0.000 2.170 174 Q HA -0.166 4.128 4.340 -0.077 0.000 0.203 174 Q C 1.932 177.794 176.000 -0.229 0.000 0.976 174 Q CA 2.575 58.188 55.803 -0.315 0.000 0.858 174 Q CB -0.290 28.401 28.738 -0.080 0.000 0.907 174 Q HN 0.849 nan 8.270 nan 0.000 0.433 175 W N -1.028 120.140 121.300 -0.221 0.000 2.350 175 W HA -0.125 4.488 4.660 -0.079 0.000 0.289 175 W C 1.214 177.605 176.519 -0.215 0.000 1.215 175 W CA 1.055 58.284 57.345 -0.193 0.000 1.236 175 W CB -0.968 28.367 29.460 -0.208 0.000 1.130 175 W HN -0.007 nan 8.180 nan 0.000 0.541 176 V N 1.507 120.679 119.914 -1.236 0.000 2.270 176 V HA -0.330 3.744 4.120 -0.077 0.000 0.245 176 V C 2.473 178.335 176.094 -0.387 0.000 1.043 176 V CA 2.123 63.736 62.300 -1.144 0.000 1.014 176 V CB -1.432 29.527 31.823 -1.440 0.000 0.645 176 V HN 0.165 nan 8.190 nan 0.000 0.447 177 Y N 0.445 120.511 120.300 -0.391 0.000 2.207 177 Y HA -0.229 4.274 4.550 -0.077 0.000 0.287 177 Y C 2.724 178.559 175.900 -0.108 0.000 1.156 177 Y CA 0.950 58.934 58.100 -0.192 0.000 1.182 177 Y CB -0.346 38.040 38.460 -0.124 0.000 0.979 177 Y HN 0.343 nan 8.280 nan 0.000 0.521 178 N N 0.654 119.393 118.700 0.064 0.000 2.223 178 N HA -0.150 4.543 4.740 -0.077 0.000 0.185 178 N C 1.669 177.205 175.510 0.043 0.000 1.016 178 N CA 1.233 54.316 53.050 0.055 0.000 0.863 178 N CB -0.351 38.171 38.487 0.057 0.000 0.983 178 N HN 0.410 nan 8.380 nan 0.000 0.429 179 I N 0.594 121.179 120.570 0.026 0.000 2.233 179 I HA -0.176 3.948 4.170 -0.077 0.000 0.243 179 I C 1.987 178.118 176.117 0.022 0.000 1.093 179 I CA 0.684 62.000 61.300 0.026 0.000 1.380 179 I CB -0.174 37.842 38.000 0.026 0.000 1.067 179 I HN 0.039 nan 8.210 nan 0.000 0.413 180 L N 0.345 121.579 121.223 0.017 0.000 2.083 180 L HA -0.225 4.069 4.340 -0.077 0.000 0.209 180 L C 1.570 178.524 176.870 0.140 0.000 1.083 180 L CA 1.206 56.093 54.840 0.078 0.000 0.752 180 L CB -0.572 41.545 42.059 0.098 0.000 0.899 180 L HN 0.269 nan 8.230 nan 0.000 0.433 181 D N -0.338 120.105 120.400 0.073 0.000 2.349 181 D HA -0.036 4.558 4.640 -0.077 0.000 0.224 181 D C 0.497 176.813 176.300 0.027 0.000 1.029 181 D CA 0.215 54.239 54.000 0.039 0.000 0.879 181 D CB 0.189 41.004 40.800 0.025 0.000 0.906 181 D HN 0.048 nan 8.370 nan 0.000 0.528 182 K N -0.279 120.141 120.400 0.033 0.000 3.192 182 K HA -0.208 4.065 4.320 -0.077 0.000 0.278 182 K C 0.736 177.344 176.600 0.013 0.000 1.164 182 K CA 0.415 56.713 56.287 0.018 0.000 0.816 182 K CB -2.022 30.482 32.500 0.006 0.000 1.256 182 K HN 0.338 nan 8.250 nan 0.000 0.497 183 K N -0.340 120.072 120.400 0.020 0.000 2.284 183 K HA 0.182 4.456 4.320 -0.077 0.000 0.198 183 K C 0.814 177.425 176.600 0.018 0.000 1.048 183 K CA 1.025 57.323 56.287 0.018 0.000 0.987 183 K CB 0.533 33.046 32.500 0.023 0.000 0.800 183 K HN 0.330 nan 8.250 nan 0.000 0.486 184 A N 0.928 123.763 122.820 0.025 0.000 2.475 184 A HA 0.381 4.655 4.320 -0.077 0.000 0.301 184 A C -0.801 176.799 177.584 0.027 0.000 1.059 184 A CA -0.562 51.490 52.037 0.026 0.000 0.710 184 A CB 0.982 20.006 19.000 0.040 0.000 1.288 184 A HN 0.336 nan 8.150 nan 0.000 0.408 185 E N -0.344 119.868 120.200 0.019 0.000 3.170 185 E HA -0.336 3.968 4.350 -0.077 0.000 0.284 185 E C 1.163 177.772 176.600 0.014 0.000 0.967 185 E CA 0.755 57.166 56.400 0.018 0.000 0.919 185 E CB -2.033 27.687 29.700 0.032 0.000 1.469 185 E HN 1.197 nan 8.360 nan 0.000 0.444 186 A N 1.680 124.505 122.820 0.008 0.000 2.024 186 A HA -0.250 4.024 4.320 -0.077 0.000 0.220 186 A C 1.945 179.527 177.584 -0.004 0.000 1.164 186 A CA 1.865 53.903 52.037 0.001 0.000 0.643 186 A CB -0.329 18.669 19.000 -0.003 0.000 0.806 186 A HN 0.527 nan 8.150 nan 0.000 0.451 187 D N -0.738 119.660 120.400 -0.004 0.000 2.348 187 D HA -0.130 4.464 4.640 -0.077 0.000 0.216 187 D C 1.613 177.911 176.300 -0.002 0.000 0.970 187 D CA 0.615 54.611 54.000 -0.007 0.000 0.889 187 D CB -0.378 40.416 40.800 -0.010 0.000 0.912 187 D HN 0.518 nan 8.370 nan 0.000 0.524 188 R N 0.087 120.591 120.500 0.007 0.000 2.290 188 R HA 0.287 4.581 4.340 -0.077 0.000 0.197 188 R C 0.804 177.126 176.300 0.038 0.000 0.913 188 R CA -0.227 55.885 56.100 0.020 0.000 1.040 188 R CB 0.635 30.948 30.300 0.022 0.000 0.992 188 R HN 0.206 nan 8.270 nan 0.000 0.500 189 I N 1.492 122.076 120.570 0.024 0.000 2.618 189 I HA -0.098 4.026 4.170 -0.077 0.000 0.284 189 I C 1.464 177.603 176.117 0.037 0.000 1.146 189 I CA 0.037 61.353 61.300 0.027 0.000 1.425 189 I CB 1.357 39.350 38.000 -0.011 0.000 1.383 189 I HN -0.144 nan 8.210 nan 0.000 0.562 190 V N 6.976 126.940 119.914 0.083 0.000 2.949 190 V HA 0.088 4.162 4.120 -0.077 0.000 0.245 190 V C 0.105 176.288 176.094 0.149 0.000 1.086 190 V CA 0.786 63.149 62.300 0.106 0.000 1.097 190 V CB -0.022 31.907 31.823 0.178 0.000 0.762 190 V HN 0.628 nan 8.190 nan 0.000 0.470 191 F N 0.002 119.927 119.950 -0.042 0.000 2.641 191 F HA 0.624 5.105 4.527 -0.076 0.000 0.308 191 F C -0.995 174.693 175.800 -0.187 0.000 1.105 191 F CA -0.794 57.149 58.000 -0.095 0.000 0.964 191 F CB 1.740 40.696 39.000 -0.073 0.000 1.294 191 F HN -0.052 nan 8.300 nan 0.000 0.442 192 E N 3.995 123.466 120.200 -1.215 0.000 2.278 192 E HA 0.236 4.540 4.350 -0.077 0.000 0.272 192 E C -1.969 173.894 176.600 -1.229 0.000 0.890 192 E CA -0.829 54.993 56.400 -0.963 0.000 0.770 192 E CB 1.457 30.891 29.700 -0.443 0.000 1.212 192 E HN 0.584 nan 8.360 nan 0.000 0.415 193 N N 5.823 123.987 118.700 -0.894 0.000 2.457 193 N HA 0.221 4.915 4.740 -0.077 0.000 0.250 193 N C -1.971 173.460 175.510 -0.132 0.000 0.982 193 N CA -2.220 50.601 53.050 -0.382 0.000 0.941 193 N CB 1.462 39.887 38.487 -0.104 0.000 1.120 193 N HN 0.348 nan 8.380 nan 0.000 0.505 194 P HA 0.030 nan 4.420 nan 0.000 0.245 194 P C -0.260 176.976 177.300 -0.106 0.000 1.212 194 P CA 0.073 63.125 63.100 -0.079 0.000 0.774 194 P CB 0.116 31.738 31.700 -0.130 0.000 0.999 195 D N 2.195 122.593 120.400 -0.003 0.000 2.487 195 D HA -0.013 4.581 4.640 -0.077 0.000 0.243 195 D C -0.918 175.391 176.300 0.015 0.000 1.154 195 D CA -1.333 52.671 54.000 0.007 0.000 0.876 195 D CB 0.880 41.717 40.800 0.062 0.000 1.161 195 D HN 0.067 nan 8.370 nan 0.000 0.478 196 P HA -0.082 nan 4.420 nan 0.000 0.233 196 P C 0.770 178.109 177.300 0.065 0.000 1.167 196 P CA 0.505 63.587 63.100 -0.031 0.000 0.770 196 P CB 0.432 32.092 31.700 -0.067 0.000 0.837 197 S N -0.507 115.238 115.700 0.075 0.000 2.510 197 S HA 0.052 4.476 4.470 -0.077 0.000 0.230 197 S C 1.154 175.836 174.600 0.135 0.000 1.066 197 S CA 0.474 58.729 58.200 0.092 0.000 0.941 197 S CB -0.292 62.945 63.200 0.063 0.000 0.829 197 S HN -0.105 nan 8.310 nan 0.000 0.530 198 D N 1.088 121.577 120.400 0.147 0.000 2.440 198 D HA 0.338 4.932 4.640 -0.077 0.000 0.216 198 D C 0.489 176.949 176.300 0.266 0.000 1.150 198 D CA 0.079 54.188 54.000 0.181 0.000 0.832 198 D CB 0.630 41.520 40.800 0.150 0.000 0.992 198 D HN 0.411 nan 8.370 nan 0.000 0.502 199 G N 0.383 109.358 108.800 0.292 0.000 2.552 199 G HA2 0.649 4.563 3.960 -0.077 0.000 0.318 199 G HA3 0.649 4.563 3.960 -0.077 0.000 0.318 199 G C -0.647 174.515 174.900 0.437 0.000 1.240 199 G CA -0.694 44.624 45.100 0.363 0.000 1.002 199 G HN 0.106 nan 8.290 nan 0.000 0.493 200 F N -2.716 117.295 119.950 0.102 0.000 2.770 200 F HA 0.659 5.142 4.527 -0.075 0.000 0.313 200 F C -1.505 174.227 175.800 -0.114 0.000 1.154 200 F CA -1.388 56.568 58.000 -0.074 0.000 0.923 200 F CB 1.165 40.199 39.000 0.056 0.000 1.301 200 F HN 0.484 nan 8.300 nan 0.000 0.449 201 V N 2.284 122.143 119.914 -0.093 0.000 2.628 201 V HA 0.642 4.716 4.120 -0.077 0.000 0.306 201 V C -1.175 175.026 176.094 0.179 0.000 1.045 201 V CA -0.758 61.480 62.300 -0.103 0.000 0.905 201 V CB 1.805 33.556 31.823 -0.120 0.000 0.997 201 V HN 0.817 nan 8.190 nan 0.000 0.436 202 L N 5.372 126.696 121.223 0.168 0.000 2.305 202 L HA 0.727 5.021 4.340 -0.077 0.000 0.284 202 L C -0.812 176.139 176.870 0.136 0.000 1.013 202 L CA 0.094 55.058 54.840 0.206 0.000 0.819 202 L CB 1.157 43.363 42.059 0.246 0.000 1.227 202 L HN 0.673 nan 8.230 nan 0.000 0.417 203 I N 6.613 127.257 120.570 0.122 0.000 2.619 203 I HA 0.575 4.699 4.170 -0.077 0.000 0.292 203 I C -2.426 173.764 176.117 0.122 0.000 1.100 203 I CA -2.226 59.142 61.300 0.113 0.000 1.043 203 I CB 2.768 40.820 38.000 0.086 0.000 1.239 203 I HN 0.510 nan 8.210 nan 0.000 0.420 204 P HA 0.088 nan 4.420 nan 0.000 0.269 204 P C -1.325 176.027 177.300 0.088 0.000 1.215 204 P CA -0.009 63.229 63.100 0.230 0.000 0.780 204 P CB 0.409 32.280 31.700 0.285 0.000 0.898 205 D N 0.750 121.145 120.400 -0.009 0.000 2.399 205 D HA 0.002 4.596 4.640 -0.077 0.000 0.241 205 D C 0.957 177.272 176.300 0.025 0.000 1.133 205 D CA 0.009 53.903 54.000 -0.177 0.000 0.890 205 D CB 0.450 40.898 40.800 -0.587 0.000 1.201 205 D HN 0.143 nan 8.370 nan 0.000 0.432 206 L N 2.512 123.729 121.223 -0.011 0.000 2.131 206 L HA -0.048 4.246 4.340 -0.077 0.000 0.210 206 L C 1.909 178.807 176.870 0.047 0.000 1.092 206 L CA 1.268 56.109 54.840 0.003 0.000 0.759 206 L CB -0.544 41.489 42.059 -0.044 0.000 0.903 206 L HN 0.351 nan 8.230 nan 0.000 0.435 207 K N -1.302 119.159 120.400 0.101 0.000 2.444 207 K HA -0.033 4.241 4.320 -0.077 0.000 0.193 207 K C 0.063 176.802 176.600 0.231 0.000 1.024 207 K CA -0.103 56.270 56.287 0.144 0.000 1.077 207 K CB 0.053 32.656 32.500 0.171 0.000 0.833 207 K HN 0.210 nan 8.250 nan 0.000 0.517 208 W N 3.463 124.783 121.300 0.034 0.000 2.357 208 W HA 0.104 4.723 4.660 -0.068 0.000 0.317 208 W C 0.482 176.999 176.519 -0.003 0.000 1.101 208 W CA -1.504 55.853 57.345 0.020 0.000 1.380 208 W CB -0.286 29.196 29.460 0.037 0.000 1.266 208 W HN 0.174 nan 8.180 nan 0.000 0.419 209 N N 3.723 122.320 118.700 -0.172 0.000 2.609 209 N HA -0.180 4.513 4.740 -0.077 0.000 0.190 209 N C 0.123 175.291 175.510 -0.570 0.000 1.157 209 N CA 0.489 53.364 53.050 -0.291 0.000 0.918 209 N CB -0.073 38.340 38.487 -0.124 0.000 0.978 209 N HN 0.709 nan 8.380 nan 0.000 0.448 210 Q N -1.343 117.667 119.800 -1.317 0.000 2.480 210 Q HA -0.259 4.035 4.340 -0.077 0.000 0.265 210 Q C 0.448 176.167 176.000 -0.469 0.000 1.072 210 Q CA 0.793 55.790 55.803 -1.344 0.000 1.018 210 Q CB -1.239 26.914 28.738 -0.975 0.000 1.433 210 Q HN 0.494 nan 8.270 nan 0.000 0.513 211 Q N 0.275 119.919 119.800 -0.261 0.000 2.402 211 Q HA 0.015 4.309 4.340 -0.077 0.000 0.206 211 Q C 0.292 176.303 176.000 0.019 0.000 0.919 211 Q CA 0.938 56.691 55.803 -0.083 0.000 0.923 211 Q CB 0.603 29.305 28.738 -0.060 0.000 1.048 211 Q HN 0.519 nan 8.270 nan 0.000 0.515 212 Q N -1.635 118.234 119.800 0.114 0.000 2.534 212 Q HA 0.180 4.474 4.340 -0.077 0.000 0.290 212 Q C -0.308 175.872 176.000 0.300 0.000 0.991 212 Q CA -0.478 55.420 55.803 0.159 0.000 0.783 212 Q CB 0.165 28.962 28.738 0.098 0.000 1.470 212 Q HN 0.153 nan 8.270 nan 0.000 0.406 213 L N 0.432 121.764 121.223 0.182 0.000 2.509 213 L HA 0.035 4.329 4.340 -0.077 0.000 0.222 213 L C 0.622 177.478 176.870 -0.023 0.000 1.123 213 L CA 0.582 55.490 54.840 0.112 0.000 0.856 213 L CB -0.074 42.021 42.059 0.060 0.000 0.985 213 L HN 0.623 nan 8.230 nan 0.000 0.456 214 D N 0.783 121.176 120.400 -0.012 0.000 2.149 214 D HA -0.189 4.404 4.640 -0.077 0.000 0.198 214 D C 0.940 177.132 176.300 -0.180 0.000 0.990 214 D CA 1.380 55.343 54.000 -0.061 0.000 0.839 214 D CB -0.029 40.749 40.800 -0.037 0.000 0.948 214 D HN 0.436 nan 8.370 nan 0.000 0.460 215 D N 0.145 120.347 120.400 -0.329 0.000 2.593 215 D HA 0.027 4.621 4.640 -0.077 0.000 0.241 215 D C 0.320 176.072 176.300 -0.914 0.000 1.257 215 D CA -0.487 53.015 54.000 -0.830 0.000 0.828 215 D CB -0.814 39.467 40.800 -0.865 0.000 1.049 215 D HN 0.193 nan 8.370 nan 0.000 0.490 216 L N 1.003 121.713 121.223 -0.855 0.000 2.559 216 L HA 0.129 4.423 4.340 -0.077 0.000 0.282 216 L C -1.050 175.361 176.870 -0.764 0.000 1.232 216 L CA 0.247 54.190 54.840 -1.496 0.000 0.885 216 L CB 0.281 41.828 42.059 -0.854 0.000 1.131 216 L HN 0.267 nan 8.230 nan 0.000 0.498 217 Y N 5.634 125.306 120.300 -1.047 0.000 2.275 217 Y HA 0.416 4.928 4.550 -0.063 0.000 0.319 217 Y C -1.755 174.120 175.900 -0.042 0.000 1.204 217 Y CA -1.287 56.665 58.100 -0.247 0.000 1.136 217 Y CB 0.945 39.424 38.460 0.030 0.000 1.228 217 Y HN 0.521 nan 8.280 nan 0.000 0.413 218 L N 6.214 127.593 121.223 0.260 0.000 2.309 218 L HA 0.675 4.969 4.340 -0.077 0.000 0.261 218 L C -0.893 176.098 176.870 0.203 0.000 1.021 218 L CA -0.750 54.175 54.840 0.142 0.000 0.823 218 L CB 2.467 44.594 42.059 0.114 0.000 1.366 218 L HN 0.479 nan 8.230 nan 0.000 0.423 219 I N 0.976 121.608 120.570 0.105 0.000 2.498 219 I HA 0.660 4.784 4.170 -0.077 0.000 0.290 219 I C -0.421 175.788 176.117 0.153 0.000 1.032 219 I CA -0.697 60.678 61.300 0.126 0.000 1.073 219 I CB 2.044 40.075 38.000 0.052 0.000 1.251 219 I HN 0.621 nan 8.210 nan 0.000 0.426 220 A N 7.656 130.599 122.820 0.205 0.000 2.274 220 A HA 0.805 5.079 4.320 -0.077 0.000 0.309 220 A C -0.533 177.168 177.584 0.194 0.000 1.226 220 A CA -0.306 51.868 52.037 0.229 0.000 0.853 220 A CB 0.245 19.334 19.000 0.149 0.000 1.146 220 A HN 0.671 nan 8.150 nan 0.000 0.518 221 I N 3.132 123.834 120.570 0.220 0.000 2.389 221 I HA 0.240 4.364 4.170 -0.077 0.000 0.288 221 I C 0.390 176.627 176.117 0.201 0.000 0.999 221 I CA -0.636 60.784 61.300 0.200 0.000 1.129 221 I CB 1.518 39.574 38.000 0.094 0.000 1.288 221 I HN 0.852 nan 8.210 nan 0.000 0.444 222 C N 4.246 123.703 119.300 0.262 0.000 2.652 222 C HA 0.231 4.645 4.460 -0.077 0.000 0.412 222 C C 1.745 176.884 174.990 0.248 0.000 1.294 222 C CA -0.340 58.819 59.018 0.236 0.000 2.127 222 C CB 0.359 28.188 27.740 0.148 0.000 2.691 222 C HN 0.778 nan 8.230 nan 0.000 0.615 223 H N 0.584 119.790 119.070 0.227 0.000 2.395 223 H HA 0.057 4.568 4.556 -0.076 0.000 0.299 223 H C 1.349 176.759 175.328 0.136 0.000 1.070 223 H CA 1.378 57.517 56.048 0.151 0.000 1.356 223 H CB -0.106 29.704 29.762 0.081 0.000 1.401 223 H HN 0.690 nan 8.280 nan 0.000 0.524 224 R N 1.900 122.540 120.500 0.233 0.000 2.585 224 R HA -0.025 4.269 4.340 -0.077 0.000 0.275 224 R C -0.198 176.143 176.300 0.069 0.000 1.018 224 R CA -0.138 56.037 56.100 0.125 0.000 1.072 224 R CB 0.449 30.810 30.300 0.102 0.000 0.953 224 R HN 0.030 nan 8.270 nan 0.000 0.419 225 R N 2.067 122.598 120.500 0.052 0.000 2.536 225 R HA 0.290 4.584 4.340 -0.077 0.000 0.279 225 R C 0.759 177.070 176.300 0.018 0.000 1.001 225 R CA -0.055 56.079 56.100 0.056 0.000 1.027 225 R CB 1.155 31.453 30.300 -0.003 0.000 1.096 225 R HN 0.968 nan 8.270 nan 0.000 0.502 226 G N 0.823 109.647 108.800 0.041 0.000 2.157 226 G HA2 -0.253 3.661 3.960 -0.077 0.000 0.248 226 G HA3 -0.253 3.661 3.960 -0.077 0.000 0.248 226 G C 0.028 174.927 174.900 -0.002 0.000 0.979 226 G CA -0.106 45.023 45.100 0.047 0.000 0.650 226 G HN 0.496 nan 8.290 nan 0.000 0.529 227 I N 0.976 121.479 120.570 -0.112 0.000 2.269 227 I HA 0.312 4.436 4.170 -0.077 0.000 0.293 227 I C 1.682 177.740 176.117 -0.099 0.000 1.106 227 I CA -0.601 60.608 61.300 -0.152 0.000 1.248 227 I CB 0.819 38.638 38.000 -0.303 0.000 1.444 227 I HN 0.050 nan 8.210 nan 0.000 0.497 228 R N 2.889 123.406 120.500 0.028 0.000 2.119 228 R HA 0.032 4.326 4.340 -0.077 0.000 0.222 228 R C 0.626 177.033 176.300 0.178 0.000 1.088 228 R CA 0.807 57.012 56.100 0.175 0.000 0.984 228 R CB 0.154 30.606 30.300 0.255 0.000 0.884 228 R HN 0.799 nan 8.270 nan 0.000 0.447 229 S N -2.344 113.394 115.700 0.063 0.000 2.669 229 S HA 0.071 4.495 4.470 -0.077 0.000 0.266 229 S C 0.337 174.861 174.600 -0.127 0.000 1.149 229 S CA -0.866 57.343 58.200 0.014 0.000 0.842 229 S CB 0.275 63.619 63.200 0.240 0.000 1.160 229 S HN -0.091 nan 8.310 nan 0.000 0.487 230 L N 1.408 122.508 121.223 -0.205 0.000 2.085 230 L HA -0.098 4.196 4.340 -0.077 0.000 0.218 230 L C 2.795 179.424 176.870 -0.402 0.000 1.080 230 L CA 1.905 56.471 54.840 -0.456 0.000 0.776 230 L CB -0.917 40.748 42.059 -0.657 0.000 0.891 230 L HN 0.668 nan 8.230 nan 0.000 0.437 231 R N -0.416 119.873 120.500 -0.353 0.000 2.200 231 R HA -0.118 4.176 4.340 -0.077 0.000 0.234 231 R C 1.344 177.557 176.300 -0.145 0.000 1.127 231 R CA 1.051 56.934 56.100 -0.361 0.000 0.989 231 R CB -0.716 29.089 30.300 -0.825 0.000 0.869 231 R HN 0.500 nan 8.270 nan 0.000 0.459 232 D N 0.201 120.547 120.400 -0.091 0.000 2.349 232 D HA 0.062 4.656 4.640 -0.077 0.000 0.215 232 D C 0.488 176.802 176.300 0.023 0.000 1.016 232 D CA 0.147 54.143 54.000 -0.006 0.000 0.870 232 D CB 0.312 41.105 40.800 -0.012 0.000 0.917 232 D HN 0.104 nan 8.370 nan 0.000 0.524 233 L N 1.343 122.538 121.223 -0.047 0.000 2.367 233 L HA 0.188 4.482 4.340 -0.077 0.000 0.275 233 L C 0.978 177.987 176.870 0.232 0.000 1.129 233 L CA 0.101 54.973 54.840 0.052 0.000 0.839 233 L CB 0.933 42.895 42.059 -0.161 0.000 1.133 233 L HN -0.048 nan 8.230 nan 0.000 0.453 234 T N -0.585 114.198 114.554 0.381 0.000 2.864 234 T HA 0.428 4.732 4.350 -0.077 0.000 0.289 234 T C -2.307 172.440 174.700 0.077 0.000 1.082 234 T CA -1.856 60.335 62.100 0.152 0.000 1.009 234 T CB 1.973 70.866 68.868 0.042 0.000 1.234 234 T HN 0.177 nan 8.240 nan 0.000 0.526 235 P HA -0.063 nan 4.420 nan 0.000 0.220 235 P C 1.225 178.491 177.300 -0.056 0.000 1.144 235 P CA 0.937 64.040 63.100 0.004 0.000 0.800 235 P CB 0.072 31.775 31.700 0.006 0.000 0.772 236 E N -0.899 119.200 120.200 -0.168 0.000 2.209 236 E HA -0.229 4.075 4.350 -0.077 0.000 0.196 236 E C 1.115 177.548 176.600 -0.278 0.000 0.993 236 E CA 0.905 57.145 56.400 -0.268 0.000 0.819 236 E CB -0.140 29.321 29.700 -0.399 0.000 0.745 236 E HN 0.434 nan 8.360 nan 0.000 0.477 237 H N -0.439 118.636 119.070 0.009 0.000 2.539 237 H HA 0.068 4.578 4.556 -0.076 0.000 0.269 237 H C 1.988 177.318 175.328 0.004 0.000 0.980 237 H CA 0.110 56.159 56.048 0.001 0.000 1.152 237 H CB 0.241 29.989 29.762 -0.023 0.000 1.407 237 H HN 0.238 nan 8.280 nan 0.000 0.564 238 L N 0.966 122.238 121.223 0.082 0.000 2.012 238 L HA -0.141 4.153 4.340 -0.077 0.000 0.210 238 L C -0.353 176.560 176.870 0.072 0.000 1.073 238 L CA 1.483 56.362 54.840 0.065 0.000 0.748 238 L CB -1.320 40.767 42.059 0.047 0.000 0.891 238 L HN 0.220 nan 8.230 nan 0.000 0.431 239 P HA -0.232 nan 4.420 nan 0.000 0.215 239 P C 1.688 179.057 177.300 0.114 0.000 1.157 239 P CA 1.255 64.410 63.100 0.092 0.000 0.874 239 P CB -0.010 31.738 31.700 0.080 0.000 0.790 240 L N -0.857 120.436 121.223 0.116 0.000 1.989 240 L HA -0.174 4.120 4.340 -0.077 0.000 0.211 240 L C 2.213 179.112 176.870 0.049 0.000 1.071 240 L CA 1.905 56.817 54.840 0.120 0.000 0.749 240 L CB -1.467 40.669 42.059 0.128 0.000 0.890 240 L HN -0.121 nan 8.230 nan 0.000 0.431 241 L N -0.870 120.366 121.223 0.021 0.000 2.046 241 L HA -0.197 4.097 4.340 -0.077 0.000 0.208 241 L C 2.785 179.618 176.870 -0.062 0.000 1.077 241 L CA 1.428 56.237 54.840 -0.051 0.000 0.747 241 L CB -0.549 41.482 42.059 -0.046 0.000 0.896 241 L HN 0.248 nan 8.230 nan 0.000 0.432 242 R N -0.171 120.341 120.500 0.021 0.000 2.081 242 R HA -0.137 4.157 4.340 -0.077 0.000 0.235 242 R C 2.160 178.534 176.300 0.122 0.000 1.131 242 R CA 1.402 57.551 56.100 0.082 0.000 0.960 242 R CB -0.437 29.994 30.300 0.220 0.000 0.856 242 R HN 0.399 nan 8.270 nan 0.000 0.436 243 N N 0.945 119.732 118.700 0.146 0.000 2.069 243 N HA -0.147 4.547 4.740 -0.077 0.000 0.191 243 N C 1.862 177.412 175.510 0.067 0.000 1.031 243 N CA 1.307 54.497 53.050 0.233 0.000 0.852 243 N CB -0.240 38.462 38.487 0.358 0.000 1.018 243 N HN 0.201 nan 8.380 nan 0.000 0.423 244 I N 0.389 120.790 120.570 -0.283 0.000 2.163 244 I HA -0.261 3.863 4.170 -0.077 0.000 0.243 244 I C 2.214 178.212 176.117 -0.198 0.000 1.085 244 I CA 0.748 61.629 61.300 -0.697 0.000 1.347 244 I CB -0.210 37.447 38.000 -0.571 0.000 1.044 244 I HN 0.084 nan 8.210 nan 0.000 0.408 245 L N 0.476 121.582 121.223 -0.195 0.000 1.994 245 L HA -0.235 4.059 4.340 -0.077 0.000 0.208 245 L C 2.457 179.221 176.870 -0.176 0.000 1.071 245 L CA 2.154 56.855 54.840 -0.231 0.000 0.745 245 L CB -0.810 40.961 42.059 -0.481 0.000 0.892 245 L HN 0.229 nan 8.230 nan 0.000 0.431 246 H N -1.596 117.510 119.070 0.060 0.000 2.317 246 H HA -0.018 4.493 4.556 -0.075 0.000 0.304 246 H C 2.210 177.560 175.328 0.037 0.000 1.067 246 H CA 1.459 57.541 56.048 0.056 0.000 1.352 246 H CB -0.064 29.729 29.762 0.051 0.000 1.398 246 H HN 0.413 nan 8.280 nan 0.000 0.510 247 Q N 0.148 120.049 119.800 0.168 0.000 2.119 247 Q HA -0.087 4.207 4.340 -0.077 0.000 0.201 247 Q C 2.611 178.505 176.000 -0.177 0.000 0.972 247 Q CA 1.065 56.868 55.803 0.000 0.000 0.847 247 Q CB -0.103 28.764 28.738 0.215 0.000 0.903 247 Q HN 0.572 nan 8.270 nan 0.000 0.433 248 G N 0.854 109.666 108.800 0.021 0.000 2.421 248 G HA2 -0.282 3.632 3.960 -0.077 0.000 0.216 248 G HA3 -0.282 3.632 3.960 -0.077 0.000 0.216 248 G C 1.269 176.080 174.900 -0.149 0.000 1.171 248 G CA 0.539 45.536 45.100 -0.170 0.000 0.775 248 G HN 0.278 nan 8.290 nan 0.000 0.543 249 Q N -0.344 119.512 119.800 0.093 0.000 2.084 249 Q HA -0.095 4.198 4.340 -0.077 0.000 0.202 249 Q C 2.454 178.481 176.000 0.045 0.000 0.978 249 Q CA 1.375 57.259 55.803 0.136 0.000 0.844 249 Q CB -0.114 28.724 28.738 0.167 0.000 0.898 249 Q HN 0.492 nan 8.270 nan 0.000 0.426 250 E N 0.920 121.115 120.200 -0.008 0.000 2.077 250 E HA -0.178 4.126 4.350 -0.077 0.000 0.193 250 E C 1.744 178.286 176.600 -0.096 0.000 0.989 250 E CA 1.513 57.887 56.400 -0.043 0.000 0.800 250 E CB -0.253 29.410 29.700 -0.062 0.000 0.746 250 E HN 0.332 nan 8.360 nan 0.000 0.452 251 A N 0.324 123.007 122.820 -0.228 0.000 1.933 251 A HA -0.125 4.149 4.320 -0.077 0.000 0.218 251 A C 2.363 179.932 177.584 -0.025 0.000 1.175 251 A CA 1.531 53.450 52.037 -0.197 0.000 0.628 251 A CB -0.662 18.128 19.000 -0.350 0.000 0.814 251 A HN 0.365 nan 8.150 nan 0.000 0.444 252 I N -0.916 119.674 120.570 0.034 0.000 2.315 252 I HA -0.188 3.936 4.170 -0.077 0.000 0.248 252 I C 2.361 178.591 176.117 0.188 0.000 1.117 252 I CA 0.793 62.218 61.300 0.208 0.000 1.404 252 I CB -0.202 37.911 38.000 0.188 0.000 1.071 252 I HN 0.369 nan 8.210 nan 0.000 0.419 253 L N 0.624 121.911 121.223 0.107 0.000 2.017 253 L HA -0.249 4.045 4.340 -0.077 0.000 0.208 253 L C 2.498 179.406 176.870 0.062 0.000 1.073 253 L CA 1.933 56.829 54.840 0.093 0.000 0.745 253 L CB -0.739 41.363 42.059 0.071 0.000 0.894 253 L HN 0.246 nan 8.230 nan 0.000 0.432 254 Q N -1.077 118.738 119.800 0.024 0.000 2.046 254 Q HA -0.240 4.054 4.340 -0.077 0.000 0.200 254 Q C 2.411 178.385 176.000 -0.043 0.000 0.975 254 Q CA 1.732 57.533 55.803 -0.002 0.000 0.836 254 Q CB -0.198 28.535 28.738 -0.008 0.000 0.896 254 Q HN 0.331 nan 8.270 nan 0.000 0.428 255 R N -0.013 120.420 120.500 -0.112 0.000 2.075 255 R HA -0.096 4.198 4.340 -0.077 0.000 0.226 255 R C 0.983 177.060 176.300 -0.371 0.000 1.114 255 R CA 1.613 57.510 56.100 -0.339 0.000 0.972 255 R CB -0.107 29.818 30.300 -0.626 0.000 0.869 255 R HN 0.316 nan 8.270 nan 0.000 0.437 256 Y N -0.172 120.179 120.300 0.086 0.000 2.500 256 Y HA 0.378 4.884 4.550 -0.073 0.000 0.246 256 Y C -0.000 175.945 175.900 0.075 0.000 1.146 256 Y CA -0.539 57.624 58.100 0.105 0.000 1.230 256 Y CB 0.737 39.297 38.460 0.166 0.000 1.214 256 Y HN -0.139 nan 8.280 nan 0.000 0.526 257 R N -0.076 120.524 120.500 0.167 0.000 3.651 257 R HA -0.233 4.061 4.340 -0.077 0.000 0.292 257 R C -0.407 175.962 176.300 0.115 0.000 1.161 257 R CA 0.768 56.937 56.100 0.115 0.000 0.787 257 R CB -2.446 27.906 30.300 0.087 0.000 1.249 257 R HN 0.481 nan 8.270 nan 0.000 0.476 258 M N 1.152 120.840 119.600 0.145 0.000 2.227 258 M HA 0.291 4.725 4.480 -0.077 0.000 0.335 258 M C 0.071 176.463 176.300 0.154 0.000 1.053 258 M CA -0.398 54.971 55.300 0.116 0.000 0.973 258 M CB 1.115 33.776 32.600 0.103 0.000 1.623 258 M HN -0.093 nan 8.290 nan 0.000 0.434 259 K N 2.770 123.289 120.400 0.198 0.000 2.168 259 K HA 0.245 4.519 4.320 -0.077 0.000 0.258 259 K C 1.025 177.733 176.600 0.180 0.000 1.010 259 K CA 0.253 56.650 56.287 0.183 0.000 0.929 259 K CB 0.796 33.409 32.500 0.189 0.000 0.998 259 K HN 1.009 nan 8.250 nan 0.000 0.479 260 G N 1.604 110.483 108.800 0.131 0.000 2.450 260 G HA2 -0.261 3.653 3.960 -0.077 0.000 0.220 260 G HA3 -0.261 3.653 3.960 -0.077 0.000 0.220 260 G C 0.883 175.833 174.900 0.085 0.000 1.130 260 G CA 1.023 46.193 45.100 0.117 0.000 0.760 260 G HN 0.765 nan 8.290 nan 0.000 0.557 261 D N -0.669 119.759 120.400 0.047 0.000 2.363 261 D HA -0.020 4.574 4.640 -0.077 0.000 0.226 261 D C 1.246 177.493 176.300 -0.088 0.000 1.020 261 D CA 0.368 54.351 54.000 -0.029 0.000 0.892 261 D CB -0.674 40.085 40.800 -0.068 0.000 0.900 261 D HN 0.464 nan 8.370 nan 0.000 0.531 262 H N -0.912 118.184 119.070 0.044 0.000 2.549 262 H HA 0.401 4.909 4.556 -0.079 0.000 0.279 262 H C -0.105 175.251 175.328 0.046 0.000 1.018 262 H CA -0.251 55.822 56.048 0.042 0.000 1.175 262 H CB 0.522 30.314 29.762 0.049 0.000 1.485 262 H HN 0.005 nan 8.280 nan 0.000 0.543 263 L N 1.013 122.324 121.223 0.148 0.000 2.346 263 L HA 0.428 4.722 4.340 -0.077 0.000 0.276 263 L C -0.178 176.729 176.870 0.062 0.000 1.006 263 L CA -0.808 54.106 54.840 0.123 0.000 0.817 263 L CB 2.350 44.505 42.059 0.160 0.000 1.272 263 L HN 0.075 nan 8.230 nan 0.000 0.421 264 R N 2.654 123.190 120.500 0.060 0.000 2.255 264 R HA 0.601 4.895 4.340 -0.077 0.000 0.326 264 R C -1.601 174.741 176.300 0.069 0.000 0.986 264 R CA -0.436 55.696 56.100 0.054 0.000 0.847 264 R CB 1.313 31.639 30.300 0.043 0.000 1.111 264 R HN 0.422 nan 8.270 nan 0.000 0.452 265 V N 6.792 126.680 119.914 -0.044 0.000 2.407 265 V HA 0.456 4.530 4.120 -0.077 0.000 0.291 265 V C -1.150 174.841 176.094 -0.171 0.000 1.018 265 V CA -0.709 61.373 62.300 -0.363 0.000 0.842 265 V CB 0.880 32.323 31.823 -0.633 0.000 0.996 265 V HN 0.815 nan 8.190 nan 0.000 0.426 266 Y N 3.602 123.716 120.300 -0.310 0.000 2.656 266 Y HA 0.882 5.407 4.550 -0.043 0.000 0.334 266 Y C -1.718 174.107 175.900 -0.126 0.000 1.179 266 Y CA -1.655 56.335 58.100 -0.183 0.000 1.050 266 Y CB 1.329 39.709 38.460 -0.134 0.000 1.308 266 Y HN 0.348 nan 8.280 nan 0.000 0.456 267 L N 1.756 123.016 121.223 0.063 0.000 2.322 267 L HA 0.527 4.821 4.340 -0.077 0.000 0.269 267 L C -0.481 176.519 176.870 0.216 0.000 1.012 267 L CA -0.683 54.142 54.840 -0.025 0.000 0.815 267 L CB 1.562 43.538 42.059 -0.139 0.000 1.295 267 L HN 0.788 nan 8.230 nan 0.000 0.438 268 H N 0.206 119.348 119.070 0.120 0.000 2.467 268 H HA 0.413 4.920 4.556 -0.081 0.000 0.331 268 H C -1.544 173.854 175.328 0.117 0.000 1.120 268 H CA -0.418 55.706 56.048 0.126 0.000 1.270 268 H CB 1.439 31.226 29.762 0.042 0.000 1.466 268 H HN 0.487 nan 8.280 nan 0.000 0.504 269 Y N 2.964 123.374 120.300 0.184 0.000 2.332 269 Y HA 0.246 4.747 4.550 -0.082 0.000 0.325 269 Y C -1.374 174.512 175.900 -0.023 0.000 1.054 269 Y CA -0.768 57.330 58.100 -0.003 0.000 1.119 269 Y CB 0.761 39.183 38.460 -0.063 0.000 1.168 269 Y HN 0.487 nan 8.280 nan 0.000 0.439 270 L N 8.207 129.042 121.223 -0.647 0.000 2.439 270 L HA 0.348 4.641 4.340 -0.077 0.000 0.269 270 L C -1.939 174.720 176.870 -0.352 0.000 1.179 270 L CA -1.720 52.632 54.840 -0.813 0.000 0.828 270 L CB 0.586 42.205 42.059 -0.735 0.000 1.106 270 L HN 0.493 nan 8.230 nan 0.000 0.467 271 P HA 0.143 nan 4.420 nan 0.000 0.276 271 P C -0.172 176.967 177.300 -0.267 0.000 1.252 271 P CA -0.498 62.452 63.100 -0.250 0.000 0.802 271 P CB 1.212 32.666 31.700 -0.411 0.000 1.035 272 S N -0.419 115.272 115.700 -0.015 0.000 2.461 272 S HA 0.047 4.471 4.470 -0.077 0.000 0.228 272 S C 0.348 175.054 174.600 0.178 0.000 1.005 272 S CA 0.784 59.042 58.200 0.097 0.000 0.942 272 S CB -0.709 62.645 63.200 0.257 0.000 0.776 272 S HN 0.647 nan 8.310 nan 0.000 0.514 273 Y N -2.887 117.425 120.300 0.021 0.000 2.571 273 Y HA 0.601 5.106 4.550 -0.075 0.000 0.341 273 Y C -1.314 174.533 175.900 -0.088 0.000 1.076 273 Y CA -1.730 56.392 58.100 0.037 0.000 1.029 273 Y CB 0.489 39.041 38.460 0.153 0.000 1.308 273 Y HN -0.108 nan 8.280 nan 0.000 0.461 274 Y N 1.773 122.238 120.300 0.276 0.000 2.845 274 Y HA 0.330 4.835 4.550 -0.075 0.000 0.385 274 Y C -0.415 175.623 175.900 0.229 0.000 1.133 274 Y CA -0.206 57.997 58.100 0.172 0.000 1.660 274 Y CB -0.053 38.483 38.460 0.127 0.000 1.683 274 Y HN 0.788 nan 8.280 nan 0.000 0.503 275 H N 0.143 119.333 119.070 0.200 0.000 3.018 275 H HA 0.310 4.820 4.556 -0.078 0.000 0.334 275 H C -1.023 174.390 175.328 0.142 0.000 0.983 275 H CA -1.254 54.908 56.048 0.191 0.000 1.363 275 H CB 0.956 30.858 29.762 0.234 0.000 1.668 275 H HN 0.302 nan 8.280 nan 0.000 0.513 276 L N 6.907 128.109 121.223 -0.035 0.000 2.720 276 L HA -0.002 4.291 4.340 -0.077 0.000 0.289 276 L C -0.556 176.377 176.870 0.105 0.000 1.232 276 L CA 1.189 55.979 54.840 -0.083 0.000 0.915 276 L CB -0.347 41.591 42.059 -0.202 0.000 1.184 276 L HN 0.778 nan 8.230 nan 0.000 0.491 277 H N 2.926 121.904 119.070 -0.153 0.000 3.046 277 H HA 0.680 5.190 4.556 -0.077 0.000 0.361 277 H C -1.599 173.538 175.328 -0.318 0.000 1.235 277 H CA -1.134 54.815 56.048 -0.165 0.000 1.146 277 H CB 0.955 30.635 29.762 -0.137 0.000 1.859 277 H HN 0.327 nan 8.280 nan 0.000 0.548 278 V N 2.508 122.262 119.914 -0.267 0.000 2.656 278 V HA 0.233 4.306 4.120 -0.077 0.000 0.307 278 V C -0.247 175.607 176.094 -0.401 0.000 1.051 278 V CA -0.757 61.307 62.300 -0.395 0.000 0.893 278 V CB 1.765 33.430 31.823 -0.263 0.000 0.999 278 V HN 0.776 nan 8.190 nan 0.000 0.426 279 H N 4.022 122.823 119.070 -0.449 0.000 2.502 279 H HA 0.465 4.980 4.556 -0.068 0.000 0.327 279 H C -1.372 173.670 175.328 -0.477 0.000 1.099 279 H CA -0.204 55.612 56.048 -0.386 0.000 1.323 279 H CB 1.344 30.526 29.762 -0.967 0.000 1.450 279 H HN 0.450 nan 8.280 nan 0.000 0.502 280 F N 1.737 121.686 119.950 -0.002 0.000 2.434 280 F HA 0.193 4.676 4.527 -0.073 0.000 0.355 280 F C 0.487 176.331 175.800 0.073 0.000 1.115 280 F CA -0.656 57.353 58.000 0.016 0.000 1.010 280 F CB 1.658 40.679 39.000 0.035 0.000 1.234 280 F HN 0.381 nan 8.300 nan 0.000 0.439 281 T N -0.076 114.565 114.554 0.146 0.000 2.908 281 T HA 0.839 5.143 4.350 -0.077 0.000 0.290 281 T C -0.086 174.669 174.700 0.091 0.000 1.034 281 T CA -1.097 61.056 62.100 0.089 0.000 1.010 281 T CB 1.804 70.642 68.868 -0.051 0.000 1.068 281 T HN 0.695 nan 8.240 nan 0.000 0.481 282 A N 2.162 125.025 122.820 0.073 0.000 2.565 282 A HA 0.324 4.598 4.320 -0.077 0.000 0.237 282 A C 1.404 179.056 177.584 0.113 0.000 1.053 282 A CA -0.500 51.585 52.037 0.080 0.000 0.755 282 A CB -0.364 18.656 19.000 0.033 0.000 0.980 282 A HN 1.063 nan 8.150 nan 0.000 0.506 283 L N 3.600 124.890 121.223 0.113 0.000 2.079 283 L HA -0.045 4.249 4.340 -0.077 0.000 0.210 283 L C 2.273 179.189 176.870 0.076 0.000 1.081 283 L CA 2.769 57.655 54.840 0.076 0.000 0.752 283 L CB -0.798 41.309 42.059 0.081 0.000 0.896 283 L HN 0.787 nan 8.230 nan 0.000 0.433 284 G N -1.461 107.407 108.800 0.115 0.000 2.509 284 G HA2 -0.245 3.669 3.960 -0.077 0.000 0.218 284 G HA3 -0.245 3.669 3.960 -0.077 0.000 0.218 284 G C 0.751 175.746 174.900 0.158 0.000 1.124 284 G CA 0.081 45.247 45.100 0.109 0.000 0.776 284 G HN 0.391 nan 8.290 nan 0.000 0.547 285 F N 1.654 121.583 119.950 -0.036 0.000 2.375 285 F HA 0.342 4.834 4.527 -0.059 0.000 0.362 285 F C 0.058 175.816 175.800 -0.069 0.000 1.129 285 F CA -1.012 56.954 58.000 -0.056 0.000 1.154 285 F CB 0.627 39.570 39.000 -0.095 0.000 1.205 285 F HN 0.043 nan 8.300 nan 0.000 0.513 286 E N 6.054 126.232 120.200 -0.038 0.000 1.979 286 E HA 0.228 4.532 4.350 -0.077 0.000 0.285 286 E C 0.079 176.406 176.600 -0.455 0.000 1.188 286 E CA -0.549 55.720 56.400 -0.219 0.000 1.214 286 E CB 0.505 30.155 29.700 -0.084 0.000 1.210 286 E HN 0.636 nan 8.360 nan 0.000 0.477 287 A N 3.318 125.588 122.820 -0.916 0.000 2.445 287 A HA 0.248 4.522 4.320 -0.077 0.000 0.242 287 A C -2.155 175.150 177.584 -0.465 0.000 1.075 287 A CA -1.225 50.155 52.037 -1.095 0.000 0.777 287 A CB -0.027 18.125 19.000 -1.413 0.000 1.013 287 A HN 0.209 nan 8.150 nan 0.000 0.493 288 P HA 0.290 nan 4.420 nan 0.000 0.264 288 P C 0.912 178.124 177.300 -0.147 0.000 1.193 288 P CA 1.780 64.788 63.100 -0.153 0.000 0.763 288 P CB 0.660 32.323 31.700 -0.061 0.000 0.810 289 G N 2.360 111.062 108.800 -0.164 0.000 2.176 289 G HA2 -0.267 3.647 3.960 -0.077 0.000 0.232 289 G HA3 -0.267 3.647 3.960 -0.077 0.000 0.232 289 G C 0.888 175.706 174.900 -0.136 0.000 0.986 289 G CA 0.375 45.370 45.100 -0.175 0.000 0.643 289 G HN 0.600 nan 8.290 nan 0.000 0.522 290 S N 0.012 115.529 115.700 -0.305 0.000 2.575 290 S HA 0.516 4.940 4.470 -0.077 0.000 0.215 290 S C 1.468 175.819 174.600 -0.416 0.000 0.966 290 S CA 0.880 58.725 58.200 -0.592 0.000 0.911 290 S CB 0.425 63.255 63.200 -0.617 0.000 0.780 290 S HN 1.624 nan 8.310 nan 0.000 0.514 291 G N 0.962 109.601 108.800 -0.268 0.000 2.554 291 G HA2 0.306 4.220 3.960 -0.077 0.000 0.238 291 G HA3 0.306 4.220 3.960 -0.077 0.000 0.238 291 G C 0.866 175.646 174.900 -0.199 0.000 1.259 291 G CA -0.107 44.874 45.100 -0.199 0.000 0.843 291 G HN 0.271 nan 8.290 nan 0.000 0.582 292 V N 1.121 120.933 119.914 -0.170 0.000 2.568 292 V HA -0.135 3.939 4.120 -0.077 0.000 0.253 292 V C 2.635 178.642 176.094 -0.145 0.000 1.072 292 V CA 2.599 64.796 62.300 -0.171 0.000 1.084 292 V CB -0.327 31.421 31.823 -0.124 0.000 0.676 292 V HN 0.906 nan 8.190 nan 0.000 0.469 293 E N -0.031 120.118 120.200 -0.085 0.000 2.478 293 E HA -0.220 4.084 4.350 -0.077 0.000 0.198 293 E C 2.030 178.654 176.600 0.040 0.000 1.046 293 E CA 1.102 57.495 56.400 -0.013 0.000 0.870 293 E CB -0.074 29.623 29.700 -0.005 0.000 0.818 293 E HN 0.664 nan 8.360 nan 0.000 0.527 294 R N -0.102 120.381 120.500 -0.028 0.000 2.444 294 R HA 0.311 4.605 4.340 -0.077 0.000 0.201 294 R C 0.216 176.566 176.300 0.083 0.000 0.861 294 R CA 0.648 56.773 56.100 0.040 0.000 1.034 294 R CB 0.804 31.062 30.300 -0.071 0.000 1.347 294 R HN 0.091 nan 8.270 nan 0.000 0.659 295 A N 1.200 123.959 122.820 -0.102 0.000 2.310 295 A HA 0.439 4.713 4.320 -0.077 0.000 0.299 295 A C -1.175 176.219 177.584 -0.316 0.000 1.147 295 A CA -0.225 51.764 52.037 -0.080 0.000 0.818 295 A CB 0.369 19.110 19.000 -0.431 0.000 1.096 295 A HN 0.377 nan 8.150 nan 0.000 0.495 296 H N 2.472 121.595 119.070 0.089 0.000 2.823 296 H HA 0.268 4.787 4.556 -0.062 0.000 0.332 296 H C -0.948 174.400 175.328 0.033 0.000 0.980 296 H CA -0.442 55.633 56.048 0.045 0.000 1.286 296 H CB 1.264 31.049 29.762 0.037 0.000 1.541 296 H HN 0.560 nan 8.280 nan 0.000 0.521 297 L N 4.113 125.378 121.223 0.070 0.000 2.513 297 L HA -0.056 4.238 4.340 -0.077 0.000 0.272 297 L C 2.089 178.952 176.870 -0.012 0.000 1.187 297 L CA 0.040 54.893 54.840 0.022 0.000 0.895 297 L CB 0.864 42.912 42.059 -0.019 0.000 1.147 297 L HN 0.540 nan 8.230 nan 0.000 0.483 298 L N 3.376 124.553 121.223 -0.077 0.000 2.043 298 L HA -0.287 4.006 4.340 -0.077 0.000 0.212 298 L C 2.542 179.348 176.870 -0.107 0.000 1.075 298 L CA 1.917 56.676 54.840 -0.135 0.000 0.752 298 L CB -0.107 41.812 42.059 -0.234 0.000 0.891 298 L HN 0.942 nan 8.230 nan 0.000 0.432 299 A N -0.453 122.310 122.820 -0.096 0.000 1.940 299 A HA -0.248 4.026 4.320 -0.077 0.000 0.219 299 A C 2.008 179.571 177.584 -0.035 0.000 1.176 299 A CA 1.866 53.863 52.037 -0.066 0.000 0.631 299 A CB -0.441 18.529 19.000 -0.051 0.000 0.814 299 A HN 0.610 nan 8.150 nan 0.000 0.446 300 E N -0.471 119.715 120.200 -0.024 0.000 2.158 300 E HA -0.057 4.246 4.350 -0.077 0.000 0.191 300 E C 1.962 178.565 176.600 0.004 0.000 0.982 300 E CA 0.898 57.292 56.400 -0.010 0.000 0.823 300 E CB -0.216 29.487 29.700 0.005 0.000 0.766 300 E HN 0.405 nan 8.360 nan 0.000 0.468 301 V N 1.838 121.759 119.914 0.012 0.000 2.287 301 V HA -0.286 3.788 4.120 -0.077 0.000 0.248 301 V C 2.288 178.397 176.094 0.025 0.000 1.053 301 V CA 1.625 63.940 62.300 0.025 0.000 1.027 301 V CB -0.417 31.323 31.823 -0.138 0.000 0.646 301 V HN 0.254 nan 8.190 nan 0.000 0.447 302 I N -0.193 120.367 120.570 -0.017 0.000 2.127 302 I HA -0.288 3.836 4.170 -0.077 0.000 0.241 302 I C 2.569 178.691 176.117 0.008 0.000 1.075 302 I CA 1.923 63.222 61.300 -0.002 0.000 1.334 302 I CB -0.423 37.569 38.000 -0.012 0.000 1.040 302 I HN 0.390 nan 8.210 nan 0.000 0.405 303 E N 0.445 120.641 120.200 -0.006 0.000 2.150 303 E HA -0.172 4.132 4.350 -0.077 0.000 0.193 303 E C 1.899 178.475 176.600 -0.041 0.000 0.985 303 E CA 0.766 57.157 56.400 -0.014 0.000 0.814 303 E CB -0.105 29.586 29.700 -0.015 0.000 0.752 303 E HN 0.445 nan 8.360 nan 0.000 0.466 304 N N 1.061 119.711 118.700 -0.083 0.000 2.043 304 N HA -0.152 4.542 4.740 -0.077 0.000 0.193 304 N C 1.932 177.387 175.510 -0.092 0.000 1.037 304 N CA 0.972 53.896 53.050 -0.210 0.000 0.851 304 N CB -0.335 37.836 38.487 -0.526 0.000 1.027 304 N HN 0.153 nan 8.380 nan 0.000 0.422 305 L N 1.186 122.420 121.223 0.019 0.000 2.131 305 L HA -0.140 4.153 4.340 -0.077 0.000 0.210 305 L C 2.060 178.949 176.870 0.032 0.000 1.092 305 L CA 1.144 56.022 54.840 0.064 0.000 0.759 305 L CB -0.318 41.798 42.059 0.094 0.000 0.903 305 L HN 0.230 nan 8.230 nan 0.000 0.435 306 E N -0.690 119.521 120.200 0.017 0.000 2.152 306 E HA -0.193 4.111 4.350 -0.077 0.000 0.192 306 E C 2.033 178.637 176.600 0.008 0.000 0.983 306 E CA 1.529 57.937 56.400 0.014 0.000 0.818 306 E CB 0.029 29.737 29.700 0.014 0.000 0.758 306 E HN 0.720 nan 8.360 nan 0.000 0.467 307 C N -1.046 118.253 119.300 -0.001 0.000 3.228 307 C HA 0.296 4.710 4.460 -0.077 0.000 0.290 307 C C 0.447 175.442 174.990 0.007 0.000 1.301 307 C CA -0.652 58.366 59.018 0.000 0.000 1.703 307 C CB 0.092 27.829 27.740 -0.005 0.000 2.141 307 C HN 0.020 nan 8.230 nan 0.000 0.656 308 D N 0.709 121.116 120.400 0.012 0.000 2.668 308 D HA 0.314 4.908 4.640 -0.077 0.000 0.247 308 D C -2.015 174.310 176.300 0.042 0.000 1.268 308 D CA -1.142 52.877 54.000 0.032 0.000 0.842 308 D CB 1.005 41.846 40.800 0.068 0.000 1.399 308 D HN -0.031 nan 8.370 nan 0.000 0.530 309 P HA -0.070 nan 4.420 nan 0.000 0.218 309 P C 0.783 178.120 177.300 0.061 0.000 1.148 309 P CA 0.917 64.044 63.100 0.045 0.000 0.822 309 P CB 0.241 31.959 31.700 0.028 0.000 0.784 310 R N -2.295 118.229 120.500 0.039 0.000 2.388 310 R HA 0.088 4.382 4.340 -0.077 0.000 0.247 310 R C 1.729 178.027 176.300 -0.004 0.000 0.931 310 R CA -0.094 56.023 56.100 0.029 0.000 1.082 310 R CB -0.824 29.481 30.300 0.008 0.000 1.135 310 R HN 0.328 nan 8.270 nan 0.000 0.525 311 H N 0.173 119.161 119.070 -0.137 0.000 2.292 311 H HA -0.237 4.272 4.556 -0.079 0.000 0.292 311 H C 0.955 176.036 175.328 -0.411 0.000 1.100 311 H CA 2.204 58.058 56.048 -0.323 0.000 1.238 311 H CB -0.002 29.456 29.762 -0.506 0.000 1.355 311 H HN 0.271 nan 8.280 nan 0.000 0.484 312 Y N -0.676 119.665 120.300 0.068 0.000 2.561 312 Y HA -0.051 4.451 4.550 -0.080 0.000 0.291 312 Y C 2.213 178.028 175.900 -0.142 0.000 1.141 312 Y CA 0.445 58.508 58.100 -0.061 0.000 1.303 312 Y CB 0.320 38.725 38.460 -0.091 0.000 1.015 312 Y HN 0.318 nan 8.280 nan 0.000 0.547 313 Q N -0.568 119.234 119.800 0.004 0.000 2.250 313 Q HA -0.050 4.244 4.340 -0.077 0.000 0.200 313 Q C 1.833 177.812 176.000 -0.035 0.000 0.941 313 Q CA 0.959 56.758 55.803 -0.007 0.000 0.872 313 Q CB 0.161 28.920 28.738 0.035 0.000 0.965 313 Q HN 0.490 nan 8.270 nan 0.000 0.480 314 Q N -0.603 119.140 119.800 -0.095 0.000 2.259 314 Q HA 0.119 4.413 4.340 -0.077 0.000 0.201 314 Q C 0.164 176.070 176.000 -0.156 0.000 0.938 314 Q CA 0.216 55.955 55.803 -0.106 0.000 0.872 314 Q CB 0.563 29.233 28.738 -0.112 0.000 0.971 314 Q HN 0.052 nan 8.270 nan 0.000 0.494 315 R N 1.269 121.597 120.500 -0.287 0.000 2.560 315 R HA 0.249 4.543 4.340 -0.077 0.000 0.270 315 R C -0.209 175.992 176.300 -0.165 0.000 1.074 315 R CA 0.067 55.978 56.100 -0.315 0.000 1.140 315 R CB 0.434 30.345 30.300 -0.649 0.000 1.073 315 R HN -0.021 nan 8.270 nan 0.000 0.527 316 T N 3.187 117.681 114.554 -0.101 0.000 2.832 316 T HA 0.352 4.656 4.350 -0.077 0.000 0.296 316 T C 0.415 175.128 174.700 0.022 0.000 0.968 316 T CA -0.250 61.840 62.100 -0.016 0.000 1.107 316 T CB 0.364 69.226 68.868 -0.009 0.000 0.916 316 T HN 0.181 nan 8.240 nan 0.000 0.517 317 L N 2.798 124.082 121.223 0.101 0.000 2.334 317 L HA 0.539 4.833 4.340 -0.077 0.000 0.273 317 L C 0.351 177.389 176.870 0.281 0.000 1.013 317 L CA -0.892 54.069 54.840 0.201 0.000 0.816 317 L CB 1.915 44.059 42.059 0.140 0.000 1.278 317 L HN 0.538 nan 8.230 nan 0.000 0.431 318 T N 2.685 117.419 114.554 0.299 0.000 2.779 318 T HA 0.695 4.999 4.350 -0.077 0.000 0.280 318 T C -0.708 174.186 174.700 0.325 0.000 0.987 318 T CA -0.328 61.866 62.100 0.158 0.000 0.966 318 T CB 0.773 69.688 68.868 0.079 0.000 0.933 318 T HN 0.396 nan 8.240 nan 0.000 0.442 319 F N 0.242 120.280 119.950 0.147 0.000 2.715 319 F HA 0.921 5.398 4.527 -0.084 0.000 0.318 319 F C -0.837 174.987 175.800 0.040 0.000 1.141 319 F CA -1.897 56.163 58.000 0.100 0.000 0.950 319 F CB 0.818 39.874 39.000 0.094 0.000 1.374 319 F HN 0.585 nan 8.300 nan 0.000 0.477 320 A N 1.696 124.662 122.820 0.245 0.000 2.324 320 A HA 0.865 5.139 4.320 -0.077 0.000 0.330 320 A C -1.365 176.339 177.584 0.200 0.000 1.165 320 A CA -0.785 51.325 52.037 0.120 0.000 0.813 320 A CB 1.069 20.103 19.000 0.055 0.000 1.197 320 A HN 0.802 nan 8.150 nan 0.000 0.484 321 L N 1.475 122.774 121.223 0.126 0.000 2.341 321 L HA 0.524 4.818 4.340 -0.077 0.000 0.267 321 L C 0.272 177.179 176.870 0.061 0.000 1.009 321 L CA -0.885 54.030 54.840 0.124 0.000 0.819 321 L CB 1.980 44.123 42.059 0.139 0.000 1.323 321 L HN 0.804 nan 8.230 nan 0.000 0.425 322 R N 0.703 121.235 120.500 0.053 0.000 2.623 322 R HA 0.113 4.407 4.340 -0.077 0.000 0.271 322 R C 0.983 177.301 176.300 0.030 0.000 1.043 322 R CA 0.295 56.416 56.100 0.036 0.000 1.083 322 R CB 0.649 30.970 30.300 0.035 0.000 0.974 322 R HN 0.831 nan 8.270 nan 0.000 0.436 323 A N 2.637 125.470 122.820 0.022 0.000 2.070 323 A HA -0.177 4.097 4.320 -0.077 0.000 0.220 323 A C 1.255 178.849 177.584 0.017 0.000 1.159 323 A CA 1.750 53.797 52.037 0.016 0.000 0.656 323 A CB -0.264 18.744 19.000 0.014 0.000 0.800 323 A HN 0.867 nan 8.150 nan 0.000 0.453 324 D N -0.692 119.722 120.400 0.022 0.000 2.328 324 D HA 0.000 4.594 4.640 -0.077 0.000 0.221 324 D C -0.196 176.121 176.300 0.028 0.000 1.072 324 D CA -0.217 53.798 54.000 0.024 0.000 0.850 324 D CB -0.364 40.452 40.800 0.026 0.000 0.922 324 D HN 0.216 nan 8.370 nan 0.000 0.516 325 D N 1.745 122.163 120.400 0.030 0.000 2.343 325 D HA 0.054 4.648 4.640 -0.077 0.000 0.255 325 D C -1.343 174.960 176.300 0.005 0.000 1.187 325 D CA -1.849 52.172 54.000 0.035 0.000 0.875 325 D CB 1.935 42.764 40.800 0.048 0.000 1.136 325 D HN -0.069 nan 8.370 nan 0.000 0.469 326 P HA -0.158 nan 4.420 nan 0.000 0.219 326 P C 1.609 178.800 177.300 -0.181 0.000 1.146 326 P CA 0.301 63.378 63.100 -0.038 0.000 0.808 326 P CB 0.297 32.022 31.700 0.042 0.000 0.779 327 L N -0.561 120.475 121.223 -0.312 0.000 2.083 327 L HA -0.124 4.170 4.340 -0.077 0.000 0.209 327 L C 2.246 179.041 176.870 -0.125 0.000 1.083 327 L CA 1.531 56.138 54.840 -0.389 0.000 0.752 327 L CB -1.625 40.269 42.059 -0.275 0.000 0.899 327 L HN -0.140 nan 8.230 nan 0.000 0.433 328 L N -0.134 121.060 121.223 -0.048 0.000 2.012 328 L HA -0.228 4.065 4.340 -0.077 0.000 0.210 328 L C 2.559 179.410 176.870 -0.031 0.000 1.073 328 L CA 2.188 57.019 54.840 -0.016 0.000 0.748 328 L CB -0.892 41.167 42.059 -0.001 0.000 0.891 328 L HN 0.302 nan 8.230 nan 0.000 0.431 329 K N -0.334 120.044 120.400 -0.037 0.000 2.057 329 K HA -0.131 4.143 4.320 -0.077 0.000 0.207 329 K C 2.004 178.584 176.600 -0.032 0.000 1.049 329 K CA 1.824 58.094 56.287 -0.029 0.000 0.931 329 K CB -0.625 31.862 32.500 -0.022 0.000 0.714 329 K HN 0.441 nan 8.250 nan 0.000 0.440 330 L N 0.063 121.254 121.223 -0.053 0.000 2.017 330 L HA -0.178 4.116 4.340 -0.077 0.000 0.208 330 L C 2.378 179.234 176.870 -0.023 0.000 1.073 330 L CA 1.241 56.055 54.840 -0.044 0.000 0.745 330 L CB -0.446 41.565 42.059 -0.079 0.000 0.894 330 L HN 0.146 nan 8.230 nan 0.000 0.432 331 L N -0.984 120.226 121.223 -0.021 0.000 2.056 331 L HA -0.220 4.073 4.340 -0.077 0.000 0.207 331 L C 2.719 179.582 176.870 -0.012 0.000 1.078 331 L CA 1.219 56.058 54.840 -0.001 0.000 0.749 331 L CB -0.459 41.607 42.059 0.012 0.000 0.901 331 L HN 0.308 nan 8.230 nan 0.000 0.433 332 Q N -0.130 119.658 119.800 -0.021 0.000 2.050 332 Q HA -0.246 4.048 4.340 -0.077 0.000 0.202 332 Q C 2.144 178.136 176.000 -0.014 0.000 0.980 332 Q CA 1.739 57.530 55.803 -0.020 0.000 0.840 332 Q CB -0.094 28.631 28.738 -0.021 0.000 0.898 332 Q HN 0.523 nan 8.270 nan 0.000 0.424 333 E N 0.333 120.526 120.200 -0.011 0.000 2.077 333 E HA -0.175 4.129 4.350 -0.077 0.000 0.193 333 E C 1.863 178.461 176.600 -0.004 0.000 0.989 333 E CA 0.976 57.372 56.400 -0.007 0.000 0.800 333 E CB -0.113 29.583 29.700 -0.006 0.000 0.746 333 E HN 0.348 nan 8.360 nan 0.000 0.452 334 A N 0.748 123.566 122.820 -0.002 0.000 2.066 334 A HA -0.159 4.115 4.320 -0.077 0.000 0.218 334 A C 1.832 179.417 177.584 0.002 0.000 1.157 334 A CA 1.007 53.045 52.037 0.003 0.000 0.670 334 A CB -0.079 18.926 19.000 0.008 0.000 0.804 334 A HN 0.158 nan 8.150 nan 0.000 0.453 335 Q N -0.533 119.266 119.800 -0.002 0.000 2.319 335 Q HA 0.041 4.335 4.340 -0.077 0.000 0.202 335 Q C 0.721 176.717 176.000 -0.007 0.000 0.896 335 Q CA 0.048 55.848 55.803 -0.005 0.000 0.942 335 Q CB 0.256 28.987 28.738 -0.011 0.000 1.083 335 Q HN 0.948 nan 8.270 nan 0.000 0.510 336 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 336 Q HA 0.000 4.294 4.340 -0.077 0.000 0.214 336 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 336 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481