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 1xml_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 FVLIPDMKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILHQGQ EAILQRYRMK GDHLRVYLHY LPSYYHLHVH FTALGFXXXX DATA SEQUENCE XXXERAHLLA EVIENLECDP RHYQQRTMTF 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 0.000 176.042 176.094 -0.087 0.000 1.182 40 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 40 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 41 R N -0.058 120.380 120.500 -0.104 0.000 2.854 41 R HA 0.775 5.118 4.340 0.005 0.000 0.271 41 R C -1.379 174.798 176.300 -0.206 0.000 0.994 41 R CA -0.871 55.143 56.100 -0.143 0.000 0.945 41 R CB 2.103 32.330 30.300 -0.122 0.000 1.194 41 R HN 0.079 nan 8.270 nan 0.000 0.476 42 L N 2.529 123.562 121.223 -0.317 0.000 2.452 42 L HA 0.159 4.502 4.340 0.005 0.000 0.267 42 L C -1.086 175.476 176.870 -0.513 0.000 1.188 42 L CA -1.010 53.519 54.840 -0.517 0.000 0.821 42 L CB 0.410 41.935 42.059 -0.890 0.000 1.102 42 L HN 0.547 nan 8.230 nan 0.000 0.470 43 P HA -0.099 nan 4.420 nan 0.000 0.228 43 P C -0.411 176.714 177.300 -0.292 0.000 1.151 43 P CA 0.980 63.927 63.100 -0.255 0.000 0.770 43 P CB -0.139 31.540 31.700 -0.035 0.000 0.786 44 F N -2.047 117.703 119.950 -0.334 0.000 2.598 44 F HA 0.749 5.278 4.527 0.003 0.000 0.327 44 F C -0.254 175.460 175.800 -0.144 0.000 1.057 44 F CA -1.761 56.040 58.000 -0.332 0.000 0.957 44 F CB 0.575 39.237 39.000 -0.562 0.000 1.278 44 F HN -0.448 nan 8.300 nan 0.000 0.484 45 S N 0.707 116.531 115.700 0.206 0.000 2.498 45 S HA 0.756 5.229 4.470 0.005 0.000 0.317 45 S C -0.133 174.599 174.600 0.219 0.000 1.090 45 S CA -0.260 58.033 58.200 0.155 0.000 1.089 45 S CB 0.690 63.933 63.200 0.071 0.000 0.997 45 S HN 1.517 nan 8.310 nan 0.000 0.470 46 G N 1.649 110.600 108.800 0.250 0.000 2.675 46 G HA2 0.116 4.079 3.960 0.005 0.000 0.686 46 G HA3 0.116 4.079 3.960 0.005 0.000 0.686 46 G C -1.372 173.723 174.900 0.325 0.000 1.215 46 G CA -0.974 44.256 45.100 0.216 0.000 0.777 46 G HN 0.719 nan 8.290 nan 0.000 0.638 47 F N 1.524 121.497 119.950 0.038 0.000 2.839 47 F HA 0.669 5.197 4.527 0.000 0.000 0.344 47 F C -0.207 175.577 175.800 -0.026 0.000 1.242 47 F CA -0.771 57.222 58.000 -0.011 0.000 1.091 47 F CB 1.591 40.640 39.000 0.081 0.000 1.374 47 F HN 0.639 nan 8.300 nan 0.000 0.553 48 R N 5.817 126.061 120.500 -0.427 0.000 2.409 48 R HA 0.508 4.851 4.340 0.005 0.000 0.313 48 R C -1.471 174.560 176.300 -0.448 0.000 0.953 48 R CA -1.074 54.846 56.100 -0.301 0.000 0.849 48 R CB 1.482 31.665 30.300 -0.195 0.000 1.171 48 R HN 0.734 nan 8.270 nan 0.000 0.458 49 L N 4.245 125.296 121.223 -0.286 0.000 2.530 49 L HA 0.011 4.354 4.340 0.005 0.000 0.273 49 L C 1.144 177.885 176.870 -0.216 0.000 1.141 49 L CA 0.743 55.443 54.840 -0.234 0.000 0.905 49 L CB 0.825 42.855 42.059 -0.049 0.000 1.202 49 L HN 0.713 nan 8.230 nan 0.000 0.473 50 Q N 3.462 123.076 119.800 -0.311 0.000 2.165 50 Q HA 0.063 4.406 4.340 0.005 0.000 0.197 50 Q C 0.120 176.019 176.000 -0.169 0.000 0.952 50 Q CA 0.935 56.556 55.803 -0.303 0.000 0.848 50 Q CB 0.500 28.894 28.738 -0.573 0.000 0.931 50 Q HN 0.662 nan 8.270 nan 0.000 0.470 51 K N -0.492 119.844 120.400 -0.106 0.000 2.546 51 K HA 0.314 4.637 4.320 0.005 0.000 0.264 51 K C -1.620 175.032 176.600 0.087 0.000 0.937 51 K CA -0.401 55.900 56.287 0.023 0.000 0.833 51 K CB 2.430 34.986 32.500 0.093 0.000 1.378 51 K HN -0.197 nan 8.250 nan 0.000 0.432 52 V N 6.150 126.115 119.914 0.085 0.000 2.339 52 V HA 0.132 4.255 4.120 0.005 0.000 0.261 52 V C 1.262 177.430 176.094 0.124 0.000 1.058 52 V CA -0.178 62.189 62.300 0.111 0.000 0.897 52 V CB 0.700 32.574 31.823 0.086 0.000 1.052 52 V HN 0.787 nan 8.190 nan 0.000 0.480 53 L N 3.718 125.042 121.223 0.169 0.000 2.027 53 L HA 0.116 4.459 4.340 0.005 0.000 0.206 53 L C 1.324 178.248 176.870 0.091 0.000 1.074 53 L CA 1.305 56.234 54.840 0.149 0.000 0.745 53 L CB -0.041 42.145 42.059 0.212 0.000 0.898 53 L HN 0.529 nan 8.230 nan 0.000 0.433 54 R N 0.090 120.667 120.500 0.130 0.000 2.560 54 R HA 0.208 4.551 4.340 0.005 0.000 0.267 54 R C -1.640 174.778 176.300 0.197 0.000 1.150 54 R CA -0.339 55.797 56.100 0.061 0.000 0.997 54 R CB 1.880 32.060 30.300 -0.200 0.000 1.250 54 R HN 0.066 nan 8.270 nan 0.000 0.433 55 E N 2.019 122.296 120.200 0.129 0.000 2.238 55 E HA 0.425 4.778 4.350 0.005 0.000 0.267 55 E C -1.772 174.889 176.600 0.102 0.000 0.887 55 E CA -0.536 55.946 56.400 0.136 0.000 0.769 55 E CB 2.208 31.965 29.700 0.094 0.000 1.187 55 E HN 0.381 nan 8.360 nan 0.000 0.416 56 S N 2.715 118.479 115.700 0.106 0.000 2.779 56 S HA 0.526 4.999 4.470 0.005 0.000 0.293 56 S C 0.255 174.887 174.600 0.053 0.000 1.150 56 S CA 0.104 58.347 58.200 0.072 0.000 1.057 56 S CB 1.140 64.390 63.200 0.082 0.000 1.021 56 S HN 0.672 nan 8.310 nan 0.000 0.485 57 A N 5.189 128.032 122.820 0.039 0.000 1.930 57 A HA 0.018 4.341 4.320 0.005 0.000 0.217 57 A C 2.030 179.630 177.584 0.027 0.000 1.175 57 A CA 1.065 53.121 52.037 0.031 0.000 0.627 57 A CB -0.302 18.714 19.000 0.027 0.000 0.815 57 A HN 0.833 nan 8.150 nan 0.000 0.443 58 R N -0.086 120.429 120.500 0.024 0.000 2.075 58 R HA -0.060 4.283 4.340 0.005 0.000 0.232 58 R C 0.873 177.186 176.300 0.022 0.000 1.126 58 R CA 1.524 57.636 56.100 0.020 0.000 0.963 58 R CB -0.208 30.099 30.300 0.011 0.000 0.858 58 R HN 0.393 nan 8.270 nan 0.000 0.435 59 D N 0.407 120.822 120.400 0.026 0.000 2.349 59 D HA -0.003 4.640 4.640 0.005 0.000 0.215 59 D C -0.169 176.141 176.300 0.016 0.000 1.016 59 D CA 0.321 54.336 54.000 0.025 0.000 0.870 59 D CB 0.322 41.147 40.800 0.041 0.000 0.917 59 D HN -0.057 nan 8.370 nan 0.000 0.524 60 K N 0.215 120.625 120.400 0.016 0.000 3.150 60 K HA -0.197 4.126 4.320 0.005 0.000 0.267 60 K C -0.265 176.327 176.600 -0.013 0.000 1.028 60 K CA 0.495 56.782 56.287 -0.001 0.000 0.753 60 K CB -2.340 30.148 32.500 -0.021 0.000 1.288 60 K HN 0.347 nan 8.250 nan 0.000 0.473 61 I N 0.120 120.699 120.570 0.015 0.000 2.785 61 I HA 0.559 4.732 4.170 0.005 0.000 0.302 61 I C 0.237 176.375 176.117 0.035 0.000 1.069 61 I CA -1.129 60.165 61.300 -0.010 0.000 1.045 61 I CB 2.071 40.096 38.000 0.041 0.000 1.236 61 I HN -0.002 nan 8.210 nan 0.000 0.429 62 I N 3.646 124.179 120.570 -0.061 0.000 2.692 62 I HA 0.377 4.550 4.170 0.005 0.000 0.293 62 I C -1.562 174.485 176.117 -0.116 0.000 1.200 62 I CA -0.433 60.891 61.300 0.040 0.000 1.036 62 I CB 2.569 40.588 38.000 0.031 0.000 1.258 62 I HN 0.298 nan 8.210 nan 0.000 0.421 63 F N 6.176 126.127 119.950 0.002 0.000 2.467 63 F HA 0.605 5.134 4.527 0.004 0.000 0.336 63 F C -0.379 175.454 175.800 0.054 0.000 1.123 63 F CA -0.592 57.400 58.000 -0.013 0.000 0.964 63 F CB 1.437 40.429 39.000 -0.014 0.000 1.136 63 F HN 0.025 nan 8.300 nan 0.000 0.447 64 L N 3.412 124.766 121.223 0.218 0.000 2.406 64 L HA 0.362 4.705 4.340 0.005 0.000 0.272 64 L C -0.470 176.576 176.870 0.295 0.000 0.980 64 L CA -0.683 54.302 54.840 0.242 0.000 0.831 64 L CB 2.035 44.247 42.059 0.255 0.000 1.253 64 L HN 0.674 nan 8.230 nan 0.000 0.406 65 H N 2.434 121.576 119.070 0.121 0.000 2.742 65 H HA 0.471 5.032 4.556 0.007 0.000 0.302 65 H C -0.211 175.063 175.328 -0.091 0.000 1.069 65 H CA -0.374 55.708 56.048 0.056 0.000 1.446 65 H CB 1.140 30.930 29.762 0.047 0.000 1.462 65 H HN 0.757 nan 8.280 nan 0.000 0.499 66 G N 4.105 112.889 108.800 -0.027 0.000 2.537 66 G HA2 0.301 4.264 3.960 0.005 0.000 0.308 66 G HA3 0.301 4.264 3.960 0.005 0.000 0.308 66 G C -1.172 173.447 174.900 -0.469 0.000 1.237 66 G CA -0.853 43.831 45.100 -0.694 0.000 0.968 66 G HN 0.485 nan 8.290 nan 0.000 0.481 67 K N 0.806 120.874 120.400 -0.553 0.000 2.307 67 K HA 0.516 4.839 4.320 0.005 0.000 0.263 67 K C -0.180 176.222 176.600 -0.329 0.000 0.973 67 K CA -0.539 55.556 56.287 -0.321 0.000 0.846 67 K CB 1.640 33.994 32.500 -0.244 0.000 1.100 67 K HN 0.574 nan 8.250 nan 0.000 0.438 68 V N -0.239 119.522 119.914 -0.254 0.000 2.919 68 V HA 0.621 4.744 4.120 0.005 0.000 0.316 68 V C -0.244 175.819 176.094 -0.051 0.000 1.077 68 V CA -0.915 61.236 62.300 -0.249 0.000 0.977 68 V CB 1.391 32.796 31.823 -0.696 0.000 1.039 68 V HN 0.894 nan 8.190 nan 0.000 0.441 79 D N -0.301 120.177 120.400 0.130 0.000 2.419 79 D HA 0.773 5.416 4.640 0.005 0.000 0.234 79 D C -0.918 175.492 176.300 0.184 0.000 1.014 79 D CA -0.400 53.692 54.000 0.153 0.000 0.919 79 D CB 2.175 43.073 40.800 0.164 0.000 1.366 79 D HN 0.219 nan 8.370 nan 0.000 0.490 80 A N 0.755 123.677 122.820 0.169 0.000 2.577 80 A HA 0.481 4.804 4.320 0.005 0.000 0.297 80 A C -1.556 176.167 177.584 0.232 0.000 1.060 80 A CA -0.603 51.553 52.037 0.198 0.000 0.697 80 A CB 1.367 20.400 19.000 0.055 0.000 1.281 80 A HN 0.247 nan 8.150 nan 0.000 0.402 81 V N 2.263 122.306 119.914 0.215 0.000 2.357 81 V HA 0.532 4.655 4.120 0.005 0.000 0.284 81 V C -0.406 175.775 176.094 0.144 0.000 1.018 81 V CA -0.488 61.929 62.300 0.194 0.000 0.841 81 V CB 1.393 33.324 31.823 0.180 0.000 0.991 81 V HN 0.723 nan 8.190 nan 0.000 0.437 82 V N 6.655 126.666 119.914 0.161 0.000 2.459 82 V HA 0.546 4.669 4.120 0.005 0.000 0.295 82 V C -0.233 175.796 176.094 -0.109 0.000 1.029 82 V CA -0.476 61.843 62.300 0.032 0.000 0.874 82 V CB 1.882 33.713 31.823 0.013 0.000 0.985 82 V HN 0.686 nan 8.190 nan 0.000 0.438 83 I N 5.767 126.186 120.570 -0.252 0.000 2.382 83 I HA 0.404 4.577 4.170 0.005 0.000 0.286 83 I C -0.984 174.921 176.117 -0.353 0.000 1.002 83 I CA -0.530 60.482 61.300 -0.479 0.000 1.135 83 I CB 1.527 39.096 38.000 -0.719 0.000 1.288 83 I HN 0.226 nan 8.210 nan 0.000 0.448 84 L N 5.985 127.021 121.223 -0.311 0.000 2.307 84 L HA 0.543 4.886 4.340 0.005 0.000 0.284 84 L C -0.177 176.563 176.870 -0.216 0.000 1.023 84 L CA -0.316 54.395 54.840 -0.214 0.000 0.810 84 L CB 1.325 43.297 42.059 -0.146 0.000 1.231 84 L HN 0.687 nan 8.230 nan 0.000 0.423 85 E N 3.033 123.130 120.200 -0.171 0.000 2.265 85 E HA 0.265 4.618 4.350 0.005 0.000 0.262 85 E C -0.919 175.615 176.600 -0.110 0.000 0.889 85 E CA -0.725 55.594 56.400 -0.136 0.000 0.789 85 E CB 1.540 31.158 29.700 -0.136 0.000 1.221 85 E HN 0.344 nan 8.360 nan 0.000 0.414 86 K N 2.243 122.583 120.400 -0.100 0.000 2.414 86 K HA 0.103 4.426 4.320 0.005 0.000 0.272 86 K C 0.203 176.723 176.600 -0.134 0.000 0.993 86 K CA 0.150 56.367 56.287 -0.117 0.000 0.964 86 K CB 0.789 33.219 32.500 -0.117 0.000 0.925 86 K HN 0.673 nan 8.250 nan 0.000 0.487 87 T N 0.019 114.472 114.554 -0.169 0.000 2.918 87 T HA 0.445 4.798 4.350 0.005 0.000 0.283 87 T C -2.213 172.342 174.700 -0.242 0.000 1.001 87 T CA -1.800 60.202 62.100 -0.163 0.000 1.041 87 T CB 0.786 69.573 68.868 -0.135 0.000 1.028 87 T HN 0.232 nan 8.240 nan 0.000 0.511 88 P HA 0.300 nan 4.420 nan 0.000 0.272 88 P C -0.637 176.563 177.300 -0.167 0.000 1.223 88 P CA -0.558 62.462 63.100 -0.134 0.000 0.784 88 P CB 0.146 31.834 31.700 -0.019 0.000 0.923 89 F N 0.752 120.704 119.950 0.003 0.000 2.459 89 F HA 0.109 4.638 4.527 0.004 0.000 0.346 89 F C 1.341 177.144 175.800 0.004 0.000 1.128 89 F CA 0.229 58.230 58.000 0.001 0.000 1.268 89 F CB 0.463 39.462 39.000 -0.001 0.000 1.161 89 F HN 0.124 nan 8.300 nan 0.000 0.583 90 Q N 2.208 122.132 119.800 0.207 0.000 2.271 90 Q HA 0.228 4.571 4.340 0.005 0.000 0.258 90 Q C 0.924 176.992 176.000 0.114 0.000 0.936 90 Q CA -0.376 55.501 55.803 0.122 0.000 0.909 90 Q CB 1.730 30.514 28.738 0.075 0.000 1.253 90 Q HN 0.560 nan 8.270 nan 0.000 0.440 91 V N 2.127 122.087 119.914 0.076 0.000 2.332 91 V HA -0.276 3.847 4.120 0.005 0.000 0.248 91 V C 1.985 178.096 176.094 0.029 0.000 1.055 91 V CA 2.119 64.445 62.300 0.042 0.000 1.038 91 V CB -0.156 31.685 31.823 0.030 0.000 0.651 91 V HN 0.709 nan 8.190 nan 0.000 0.450 92 E N 0.049 120.269 120.200 0.033 0.000 2.072 92 E HA -0.194 4.159 4.350 0.005 0.000 0.191 92 E C 2.304 178.919 176.600 0.025 0.000 0.985 92 E CA 1.350 57.763 56.400 0.023 0.000 0.801 92 E CB -0.244 29.469 29.700 0.022 0.000 0.750 92 E HN 0.649 nan 8.360 nan 0.000 0.452 93 Q N -0.629 119.195 119.800 0.040 0.000 2.084 93 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 93 Q C 2.180 178.205 176.000 0.042 0.000 0.978 93 Q CA 1.554 57.383 55.803 0.045 0.000 0.844 93 Q CB 0.040 28.816 28.738 0.063 0.000 0.898 93 Q HN 0.191 nan 8.270 nan 0.000 0.426 94 V N 0.706 120.646 119.914 0.043 0.000 2.548 94 V HA -0.218 3.905 4.120 0.005 0.000 0.249 94 V C 2.193 178.273 176.094 -0.024 0.000 1.055 94 V CA 1.539 63.840 62.300 0.002 0.000 1.065 94 V CB -0.864 30.925 31.823 -0.057 0.000 0.681 94 V HN 0.370 nan 8.190 nan 0.000 0.462 95 A N 1.056 123.867 122.820 -0.016 0.000 1.858 95 A HA -0.309 4.014 4.320 0.005 0.000 0.216 95 A C 2.264 179.838 177.584 -0.017 0.000 1.190 95 A CA 2.127 54.152 52.037 -0.020 0.000 0.617 95 A CB -0.559 18.434 19.000 -0.011 0.000 0.827 95 A HN 0.742 nan 8.150 nan 0.000 0.443 96 Q N -0.930 118.866 119.800 -0.007 0.000 2.224 96 Q HA -0.058 4.285 4.340 0.005 0.000 0.203 96 Q C 1.843 177.838 176.000 -0.008 0.000 0.970 96 Q CA 1.440 57.240 55.803 -0.006 0.000 0.865 96 Q CB -0.515 28.224 28.738 0.001 0.000 0.922 96 Q HN 0.436 nan 8.270 nan 0.000 0.445 97 L N 0.786 122.005 121.223 -0.007 0.000 2.083 97 L HA -0.054 4.289 4.340 0.005 0.000 0.209 97 L C 1.979 178.834 176.870 -0.027 0.000 1.083 97 L CA 1.562 56.397 54.840 -0.008 0.000 0.752 97 L CB -0.238 41.822 42.059 0.003 0.000 0.899 97 L HN 0.299 nan 8.230 nan 0.000 0.433 98 L N -1.145 120.054 121.223 -0.040 0.000 2.313 98 L HA -0.088 4.255 4.340 0.005 0.000 0.214 98 L C 2.368 179.209 176.870 -0.048 0.000 1.119 98 L CA 1.189 55.994 54.840 -0.057 0.000 0.809 98 L CB -0.914 41.103 42.059 -0.070 0.000 0.933 98 L HN 0.452 nan 8.230 nan 0.000 0.449 99 T N -3.087 111.447 114.554 -0.033 0.000 2.904 99 T HA 0.003 4.356 4.350 0.005 0.000 0.267 99 T C 1.124 175.810 174.700 -0.024 0.000 1.059 99 T CA 0.655 62.739 62.100 -0.027 0.000 1.137 99 T CB -0.345 68.511 68.868 -0.019 0.000 0.879 99 T HN 0.264 nan 8.240 nan 0.000 0.467 100 G N 1.815 110.603 108.800 -0.021 0.000 2.522 100 G HA2 0.443 4.406 3.960 0.005 0.000 0.318 100 G HA3 0.443 4.406 3.960 0.005 0.000 0.318 100 G C -0.036 174.852 174.900 -0.019 0.000 1.192 100 G CA -0.314 44.776 45.100 -0.017 0.000 0.988 100 G HN 0.771 nan 8.290 nan 0.000 0.480 101 S N 3.042 118.728 115.700 -0.022 0.000 4.076 101 S HA -0.131 4.342 4.470 0.005 0.000 0.169 101 S C -1.322 173.267 174.600 -0.018 0.000 0.372 101 S CA -0.149 58.037 58.200 -0.023 0.000 1.357 101 S CB -1.034 62.158 63.200 -0.013 0.000 1.728 101 S HN 0.593 nan 8.310 nan 0.000 0.295 102 P HA 0.303 nan 4.420 nan 0.000 0.274 102 P C -0.327 176.972 177.300 -0.000 0.000 1.231 102 P CA -0.484 62.604 63.100 -0.020 0.000 0.790 102 P CB 0.510 32.176 31.700 -0.057 0.000 0.951 103 E N 1.477 121.706 120.200 0.049 0.000 1.932 103 E HA 0.259 4.612 4.350 0.005 0.000 0.275 103 E C -0.318 176.372 176.600 0.150 0.000 1.159 103 E CA -0.157 56.303 56.400 0.100 0.000 0.905 103 E CB -0.006 29.781 29.700 0.145 0.000 1.059 103 E HN 0.343 nan 8.360 nan 0.000 0.400 104 L N 2.202 123.483 121.223 0.096 0.000 2.322 104 L HA 0.458 4.800 4.340 0.005 0.000 0.269 104 L C -0.143 176.857 176.870 0.217 0.000 1.012 104 L CA -0.731 54.176 54.840 0.111 0.000 0.815 104 L CB 1.784 43.782 42.059 -0.102 0.000 1.295 104 L HN 0.390 nan 8.230 nan 0.000 0.438 105 Q N 2.351 122.340 119.800 0.314 0.000 2.526 105 Q HA 0.284 4.627 4.340 0.005 0.000 0.238 105 Q C -1.528 174.655 176.000 0.305 0.000 0.866 105 Q CA -0.746 55.246 55.803 0.316 0.000 0.801 105 Q CB 1.949 30.918 28.738 0.385 0.000 1.380 105 Q HN 0.528 nan 8.270 nan 0.000 0.446 106 L N 2.883 124.243 121.223 0.229 0.000 2.559 106 L HA -0.055 4.288 4.340 0.005 0.000 0.282 106 L C 0.744 177.614 176.870 -0.001 0.000 1.232 106 L CA 1.183 56.033 54.840 0.017 0.000 0.885 106 L CB 0.944 42.980 42.059 -0.038 0.000 1.131 106 L HN 0.801 nan 8.230 nan 0.000 0.498 107 Q N 3.903 123.627 119.800 -0.128 0.000 2.606 107 Q HA 0.284 4.627 4.340 0.005 0.000 0.215 107 Q C -0.753 175.284 176.000 0.061 0.000 0.908 107 Q CA 0.742 56.523 55.803 -0.036 0.000 0.908 107 Q CB 0.270 28.896 28.738 -0.186 0.000 1.120 107 Q HN 0.563 nan 8.270 nan 0.000 0.628 108 F N 0.372 120.219 119.950 -0.171 0.000 2.599 108 F HA 0.674 5.203 4.527 0.004 0.000 0.311 108 F C -1.345 174.362 175.800 -0.154 0.000 1.076 108 F CA -0.430 57.507 58.000 -0.106 0.000 0.937 108 F CB 2.098 41.080 39.000 -0.029 0.000 1.282 108 F HN 0.046 nan 8.300 nan 0.000 0.460 109 S N 4.597 119.701 115.700 -0.993 0.000 2.533 109 S HA 0.550 5.023 4.470 0.005 0.000 0.271 109 S C -1.973 172.186 174.600 -0.734 0.000 1.143 109 S CA -0.670 57.157 58.200 -0.621 0.000 0.891 109 S CB 1.795 64.763 63.200 -0.388 0.000 1.105 109 S HN 0.816 nan 8.310 nan 0.000 0.468 110 N N 1.909 120.455 118.700 -0.256 0.000 2.812 110 N HA 0.186 4.929 4.740 0.005 0.000 0.262 110 N C -0.683 174.840 175.510 0.021 0.000 1.241 110 N CA 0.226 53.214 53.050 -0.103 0.000 0.854 110 N CB 1.588 40.100 38.487 0.043 0.000 1.506 110 N HN 0.954 nan 8.380 nan 0.000 0.576 111 D N 1.551 121.946 120.400 -0.009 0.000 4.566 111 D HA -0.282 4.361 4.640 0.005 0.000 0.168 111 D C 0.945 177.266 176.300 0.035 0.000 0.658 111 D CA 2.550 56.561 54.000 0.017 0.000 1.285 111 D CB -1.020 39.799 40.800 0.032 0.000 0.770 111 D HN 0.523 nan 8.370 nan 0.000 0.517 112 I N -1.275 119.338 120.570 0.072 0.000 3.339 112 I HA 0.073 4.246 4.170 0.005 0.000 0.285 112 I C 0.755 176.938 176.117 0.111 0.000 1.201 112 I CA -0.100 61.247 61.300 0.077 0.000 1.434 112 I CB 0.180 38.226 38.000 0.077 0.000 1.152 112 I HN 0.193 nan 8.210 nan 0.000 0.443 113 Y N 2.542 122.855 120.300 0.023 0.000 2.299 113 Y HA 0.342 4.894 4.550 0.004 0.000 0.326 113 Y C 0.115 176.021 175.900 0.010 0.000 1.164 113 Y CA -0.552 57.570 58.100 0.036 0.000 1.234 113 Y CB 0.873 39.372 38.460 0.065 0.000 1.219 113 Y HN 0.027 nan 8.280 nan 0.000 0.497 114 S N 2.719 118.196 115.700 -0.372 0.000 2.605 114 S HA 0.354 4.826 4.470 0.005 0.000 0.279 114 S C -1.107 173.169 174.600 -0.539 0.000 1.166 114 S CA -1.048 56.944 58.200 -0.346 0.000 0.975 114 S CB 0.807 63.816 63.200 -0.318 0.000 1.111 114 S HN 0.562 nan 8.310 nan 0.000 0.465 115 T N 3.376 117.670 114.554 -0.432 0.000 2.922 115 T HA 0.685 5.038 4.350 0.005 0.000 0.285 115 T C -1.113 173.267 174.700 -0.533 0.000 1.005 115 T CA -0.152 61.741 62.100 -0.345 0.000 1.061 115 T CB 0.298 69.092 68.868 -0.123 0.000 1.007 115 T HN 0.620 nan 8.240 nan 0.000 0.502 116 Y N -0.484 119.705 120.300 -0.185 0.000 2.609 116 Y HA 0.402 4.954 4.550 0.004 0.000 0.342 116 Y C 0.246 175.969 175.900 -0.294 0.000 1.058 116 Y CA -1.299 56.688 58.100 -0.188 0.000 1.055 116 Y CB 1.377 39.781 38.460 -0.093 0.000 1.292 116 Y HN 0.567 nan 8.280 nan 0.000 0.476 117 H N 2.081 121.237 119.070 0.142 0.000 2.519 117 H HA 0.376 4.937 4.556 0.008 0.000 0.316 117 H C -1.158 174.103 175.328 -0.110 0.000 1.065 117 H CA -0.547 55.474 56.048 -0.045 0.000 1.264 117 H CB 1.836 31.587 29.762 -0.019 0.000 1.413 117 H HN 0.429 nan 8.280 nan 0.000 0.465 118 L N 3.694 124.827 121.223 -0.151 0.000 2.317 118 L HA 0.397 4.740 4.340 0.005 0.000 0.281 118 L C -1.275 175.366 176.870 -0.382 0.000 1.024 118 L CA -0.366 54.392 54.840 -0.137 0.000 0.810 118 L CB 0.643 42.663 42.059 -0.066 0.000 1.240 118 L HN 0.348 nan 8.230 nan 0.000 0.427 119 F N 5.551 125.541 119.950 0.066 0.000 2.443 119 F HA 0.489 5.017 4.527 0.003 0.000 0.369 119 F C -2.009 173.813 175.800 0.037 0.000 1.090 119 F CA -1.700 56.330 58.000 0.050 0.000 1.129 119 F CB 0.684 39.707 39.000 0.038 0.000 1.367 119 F HN 0.415 nan 8.300 nan 0.000 0.465 120 P HA 0.243 nan 4.420 nan 0.000 0.274 120 P C -2.493 174.865 177.300 0.096 0.000 1.246 120 P CA -1.307 61.855 63.100 0.103 0.000 0.795 120 P CB 0.085 31.841 31.700 0.093 0.000 1.006 121 P HA 0.030 nan 4.420 nan 0.000 0.270 121 P C 1.089 178.414 177.300 0.041 0.000 1.227 121 P CA -0.148 62.981 63.100 0.048 0.000 0.788 121 P CB 0.350 32.071 31.700 0.035 0.000 0.926 122 R N 1.355 121.872 120.500 0.028 0.000 2.204 122 R HA -0.285 4.058 4.340 0.005 0.000 0.253 122 R C 1.274 177.579 176.300 0.009 0.000 1.172 122 R CA 1.974 58.084 56.100 0.016 0.000 0.994 122 R CB -0.245 30.059 30.300 0.007 0.000 0.874 122 R HN 0.469 nan 8.270 nan 0.000 0.462 123 Q N -0.151 119.657 119.800 0.013 0.000 2.311 123 Q HA 0.002 4.345 4.340 0.005 0.000 0.203 123 Q C 1.511 177.516 176.000 0.007 0.000 0.954 123 Q CA 0.832 56.639 55.803 0.008 0.000 0.885 123 Q CB 0.211 28.957 28.738 0.013 0.000 0.963 123 Q HN 0.309 nan 8.270 nan 0.000 0.471 124 L N 0.303 121.538 121.223 0.020 0.000 2.592 124 L HA 0.091 4.434 4.340 0.005 0.000 0.227 124 L C 0.651 177.502 176.870 -0.032 0.000 1.127 124 L CA 0.345 55.194 54.840 0.016 0.000 0.884 124 L CB 0.174 42.284 42.059 0.084 0.000 1.065 124 L HN 0.132 nan 8.230 nan 0.000 0.457 125 N N -0.358 118.329 118.700 -0.022 0.000 2.205 125 N HA 0.013 4.756 4.740 0.005 0.000 0.201 125 N C -0.166 175.313 175.510 -0.051 0.000 1.128 125 N CA -0.064 52.967 53.050 -0.031 0.000 0.867 125 N CB -0.079 38.410 38.487 0.003 0.000 0.996 125 N HN 0.466 nan 8.380 nan 0.000 0.503 126 D N -0.086 120.280 120.400 -0.055 0.000 2.443 126 D HA 0.165 4.808 4.640 0.005 0.000 0.239 126 D C -0.260 175.993 176.300 -0.078 0.000 1.136 126 D CA -0.165 53.799 54.000 -0.060 0.000 0.879 126 D CB 0.978 41.747 40.800 -0.052 0.000 1.195 126 D HN -0.277 nan 8.370 nan 0.000 0.443 127 V N 2.067 121.934 119.914 -0.077 0.000 2.531 127 V HA 0.204 4.327 4.120 0.005 0.000 0.301 127 V C 0.081 176.120 176.094 -0.091 0.000 1.034 127 V CA -1.166 61.081 62.300 -0.089 0.000 0.865 127 V CB 1.545 33.316 31.823 -0.088 0.000 0.995 127 V HN 0.604 nan 8.190 nan 0.000 0.424 128 K N 2.904 123.247 120.400 -0.095 0.000 2.402 128 K HA 0.287 4.610 4.320 0.005 0.000 0.285 128 K C -0.366 176.163 176.600 -0.119 0.000 1.054 128 K CA 0.278 56.509 56.287 -0.094 0.000 1.001 128 K CB 0.318 32.767 32.500 -0.085 0.000 0.946 128 K HN 0.760 nan 8.250 nan 0.000 0.473 129 T N 3.841 118.327 114.554 -0.112 0.000 2.864 129 T HA 0.185 4.538 4.350 0.005 0.000 0.310 129 T C -0.890 173.740 174.700 -0.117 0.000 1.040 129 T CA -0.632 61.390 62.100 -0.130 0.000 0.977 129 T CB 1.331 70.124 68.868 -0.125 0.000 0.976 129 T HN 0.491 nan 8.240 nan 0.000 0.459 130 T N 3.140 117.611 114.554 -0.139 0.000 2.837 130 T HA 0.609 4.962 4.350 0.005 0.000 0.285 130 T C -0.104 174.544 174.700 -0.088 0.000 0.984 130 T CA -0.547 61.488 62.100 -0.108 0.000 1.049 130 T CB 1.166 69.960 68.868 -0.124 0.000 0.947 130 T HN 0.301 nan 8.240 nan 0.000 0.472 131 V N 3.337 123.235 119.914 -0.028 0.000 2.656 131 V HA 0.554 4.677 4.120 0.005 0.000 0.307 131 V C -0.554 175.592 176.094 0.087 0.000 1.051 131 V CA -0.820 61.510 62.300 0.050 0.000 0.893 131 V CB 2.182 34.047 31.823 0.070 0.000 0.999 131 V HN 0.698 nan 8.190 nan 0.000 0.426 132 V N 4.919 124.912 119.914 0.132 0.000 2.407 132 V HA 0.556 4.679 4.120 0.005 0.000 0.291 132 V C -1.289 174.945 176.094 0.234 0.000 1.018 132 V CA -0.596 61.758 62.300 0.090 0.000 0.842 132 V CB 1.340 33.137 31.823 -0.043 0.000 0.996 132 V HN 0.819 nan 8.190 nan 0.000 0.426 133 Y N 6.369 126.721 120.300 0.087 0.000 2.348 133 Y HA 0.697 5.251 4.550 0.006 0.000 0.321 133 Y C -2.642 173.323 175.900 0.107 0.000 1.163 133 Y CA -2.005 56.178 58.100 0.137 0.000 1.070 133 Y CB 1.877 40.503 38.460 0.277 0.000 1.250 133 Y HN 0.610 nan 8.280 nan 0.000 0.425 134 P HA 0.569 nan 4.420 nan 0.000 0.275 134 P C -1.203 176.094 177.300 -0.005 0.000 1.228 134 P CA -0.365 62.518 63.100 -0.362 0.000 0.786 134 P CB 1.114 32.604 31.700 -0.350 0.000 0.927 135 A N 1.711 124.591 122.820 0.100 0.000 2.309 135 A HA 0.594 4.917 4.320 0.005 0.000 0.298 135 A C 0.628 178.319 177.584 0.178 0.000 1.165 135 A CA -0.290 51.864 52.037 0.195 0.000 0.821 135 A CB 0.146 19.235 19.000 0.149 0.000 1.102 135 A HN 0.669 nan 8.150 nan 0.000 0.500 136 T N -0.731 113.987 114.554 0.273 0.000 2.893 136 T HA 0.409 4.762 4.350 0.005 0.000 0.279 136 T C 0.864 175.544 174.700 -0.033 0.000 0.991 136 T CA 0.139 62.260 62.100 0.035 0.000 0.950 136 T CB 0.869 69.685 68.868 -0.087 0.000 1.223 136 T HN 0.543 nan 8.240 nan 0.000 0.585 137 E N 0.193 120.352 120.200 -0.068 0.000 2.153 137 E HA -0.070 4.283 4.350 0.005 0.000 0.194 137 E C 1.835 178.371 176.600 -0.106 0.000 0.988 137 E CA 1.295 57.652 56.400 -0.072 0.000 0.811 137 E CB -0.275 29.394 29.700 -0.051 0.000 0.746 137 E HN 0.667 nan 8.360 nan 0.000 0.466 138 K N -1.140 119.150 120.400 -0.183 0.000 2.148 138 K HA -0.090 4.233 4.320 0.005 0.000 0.204 138 K C 1.836 178.286 176.600 -0.250 0.000 1.050 138 K CA 1.472 57.616 56.287 -0.238 0.000 0.942 138 K CB -0.207 32.105 32.500 -0.313 0.000 0.724 138 K HN 0.375 nan 8.250 nan 0.000 0.446 139 H N -0.331 118.701 119.070 -0.064 0.000 2.470 139 H HA 0.080 4.638 4.556 0.005 0.000 0.289 139 H C 1.660 176.979 175.328 -0.015 0.000 1.033 139 H CA 0.713 56.729 56.048 -0.053 0.000 1.331 139 H CB 0.133 29.941 29.762 0.076 0.000 1.414 139 H HN -0.010 nan 8.280 nan 0.000 0.545 140 L N 0.268 121.522 121.223 0.051 0.000 2.109 140 L HA -0.158 4.185 4.340 0.005 0.000 0.207 140 L C 2.088 178.961 176.870 0.005 0.000 1.086 140 L CA 0.760 55.605 54.840 0.009 0.000 0.760 140 L CB -0.135 41.859 42.059 -0.108 0.000 0.910 140 L HN 0.292 nan 8.230 nan 0.000 0.437 141 Q N -0.014 119.760 119.800 -0.042 0.000 2.245 141 Q HA -0.146 4.197 4.340 0.005 0.000 0.201 141 Q C 2.053 177.997 176.000 -0.094 0.000 0.955 141 Q CA 0.996 56.766 55.803 -0.054 0.000 0.870 141 Q CB -0.204 28.499 28.738 -0.059 0.000 0.945 141 Q HN 0.399 nan 8.270 nan 0.000 0.461 142 K N 0.015 120.313 120.400 -0.170 0.000 2.097 142 K HA -0.111 4.212 4.320 0.005 0.000 0.205 142 K C 1.109 177.502 176.600 -0.345 0.000 1.050 142 K CA 1.015 57.119 56.287 -0.305 0.000 0.938 142 K CB 0.083 32.296 32.500 -0.478 0.000 0.718 142 K HN 0.265 nan 8.250 nan 0.000 0.442 143 Y N 0.262 120.542 120.300 -0.033 0.000 2.462 143 Y HA 0.093 4.647 4.550 0.006 0.000 0.261 143 Y C 0.440 176.213 175.900 -0.210 0.000 1.146 143 Y CA -1.025 56.985 58.100 -0.150 0.000 1.283 143 Y CB 0.469 38.958 38.460 0.047 0.000 1.090 143 Y HN -0.018 nan 8.280 nan 0.000 0.526 144 L N 1.979 123.205 121.223 0.005 0.000 2.499 144 L HA 0.075 4.418 4.340 0.005 0.000 0.273 144 L C 0.606 177.437 176.870 -0.064 0.000 1.195 144 L CA -0.310 54.522 54.840 -0.013 0.000 0.882 144 L CB 0.296 42.355 42.059 -0.001 0.000 1.133 144 L HN 0.071 nan 8.230 nan 0.000 0.483 145 R N 3.906 124.370 120.500 -0.061 0.000 2.585 145 R HA 0.018 4.361 4.340 0.005 0.000 0.275 145 R C -0.581 175.693 176.300 -0.044 0.000 1.018 145 R CA 0.305 56.364 56.100 -0.068 0.000 1.072 145 R CB 0.137 30.415 30.300 -0.037 0.000 0.953 145 R HN 0.716 nan 8.270 nan 0.000 0.419 146 Q N 2.252 122.024 119.800 -0.046 0.000 2.281 146 Q HA 0.098 4.441 4.340 0.005 0.000 0.267 146 Q C -0.871 175.119 176.000 -0.018 0.000 1.053 146 Q CA -0.263 55.523 55.803 -0.028 0.000 0.905 146 Q CB 0.876 29.600 28.738 -0.024 0.000 1.195 146 Q HN 0.397 nan 8.270 nan 0.000 0.398 147 D N 4.521 124.914 120.400 -0.011 0.000 2.393 147 D HA 0.238 4.881 4.640 0.005 0.000 0.232 147 D C -0.688 175.609 176.300 -0.004 0.000 1.192 147 D CA -0.156 53.839 54.000 -0.007 0.000 0.882 147 D CB 0.364 41.162 40.800 -0.005 0.000 1.038 147 D HN 0.544 nan 8.370 nan 0.000 0.499 148 L N 3.559 124.778 121.223 -0.006 0.000 2.379 148 L HA 0.526 4.869 4.340 0.005 0.000 0.269 148 L C 0.731 177.597 176.870 -0.006 0.000 1.084 148 L CA -0.772 54.068 54.840 -0.001 0.000 0.802 148 L CB 1.002 43.060 42.059 -0.002 0.000 1.175 148 L HN 0.034 nan 8.230 nan 0.000 0.448 149 R N 2.150 122.647 120.500 -0.006 0.000 2.574 149 R HA 0.479 4.822 4.340 0.005 0.000 0.288 149 R C -1.261 175.018 176.300 -0.035 0.000 1.004 149 R CA -1.025 55.063 56.100 -0.020 0.000 0.895 149 R CB 2.113 32.401 30.300 -0.021 0.000 1.191 149 R HN 0.325 nan 8.270 nan 0.000 0.444 150 L N 2.845 124.036 121.223 -0.053 0.000 2.397 150 L HA 0.490 4.833 4.340 0.005 0.000 0.271 150 L C -0.029 176.755 176.870 -0.143 0.000 1.148 150 L CA 0.040 54.825 54.840 -0.090 0.000 0.825 150 L CB 0.609 42.625 42.059 -0.072 0.000 1.117 150 L HN 0.636 nan 8.230 nan 0.000 0.456 151 I N 3.405 123.813 120.570 -0.269 0.000 2.802 151 I HA 0.464 4.637 4.170 0.005 0.000 0.298 151 I C -1.042 174.823 176.117 -0.422 0.000 1.176 151 I CA -0.704 60.401 61.300 -0.325 0.000 1.025 151 I CB 1.506 39.297 38.000 -0.348 0.000 1.243 151 I HN 0.538 nan 8.210 nan 0.000 0.424 152 R N 5.497 125.850 120.500 -0.245 0.000 2.337 152 R HA 0.316 4.659 4.340 0.005 0.000 0.319 152 R C -0.995 175.254 176.300 -0.085 0.000 0.954 152 R CA -0.629 55.377 56.100 -0.156 0.000 0.840 152 R CB 1.640 31.893 30.300 -0.079 0.000 1.164 152 R HN 0.525 nan 8.270 nan 0.000 0.472 153 E N 3.503 123.697 120.200 -0.010 0.000 2.081 153 E HA 0.099 4.452 4.350 0.005 0.000 0.276 153 E C -0.278 176.404 176.600 0.136 0.000 0.950 153 E CA -0.409 56.074 56.400 0.138 0.000 0.776 153 E CB 1.062 31.006 29.700 0.407 0.000 1.094 153 E HN 0.560 nan 8.360 nan 0.000 0.402 154 T N 1.052 115.661 114.554 0.091 0.000 2.766 154 T HA 0.179 4.532 4.350 0.005 0.000 0.295 154 T C 1.399 176.162 174.700 0.105 0.000 1.024 154 T CA -0.145 61.994 62.100 0.064 0.000 1.018 154 T CB 1.322 70.212 68.868 0.038 0.000 1.002 154 T HN 0.486 nan 8.240 nan 0.000 0.532 155 G N 0.216 109.054 108.800 0.063 0.000 2.450 155 G HA2 -0.180 3.783 3.960 0.005 0.000 0.220 155 G HA3 -0.180 3.783 3.960 0.005 0.000 0.220 155 G C 1.167 176.154 174.900 0.146 0.000 1.130 155 G CA 0.652 45.809 45.100 0.095 0.000 0.760 155 G HN 0.779 nan 8.290 nan 0.000 0.557 156 D N 0.713 121.169 120.400 0.093 0.000 2.123 156 D HA -0.042 4.601 4.640 0.005 0.000 0.200 156 D C 2.091 178.441 176.300 0.083 0.000 0.976 156 D CA 0.677 54.722 54.000 0.075 0.000 0.831 156 D CB -0.245 40.580 40.800 0.042 0.000 0.974 156 D HN 0.124 nan 8.370 nan 0.000 0.469 157 D N -0.109 120.350 120.400 0.098 0.000 2.158 157 D HA -0.202 4.441 4.640 0.005 0.000 0.197 157 D C 1.905 178.293 176.300 0.148 0.000 0.995 157 D CA 0.742 54.806 54.000 0.107 0.000 0.846 157 D CB -0.419 40.453 40.800 0.120 0.000 0.941 157 D HN 0.295 nan 8.370 nan 0.000 0.456 158 Y N 1.806 122.167 120.300 0.101 0.000 2.114 158 Y HA -0.162 4.391 4.550 0.005 0.000 0.284 158 Y C 2.323 178.274 175.900 0.085 0.000 1.143 158 Y CA 1.642 59.816 58.100 0.124 0.000 1.135 158 Y CB -0.165 38.371 38.460 0.127 0.000 0.980 158 Y HN -0.178 nan 8.280 nan 0.000 0.499 159 R N -0.176 120.294 120.500 -0.049 0.000 2.092 159 R HA -0.126 4.217 4.340 0.005 0.000 0.231 159 R C 1.644 177.871 176.300 -0.122 0.000 1.119 159 R CA 1.434 57.452 56.100 -0.137 0.000 0.970 159 R CB -0.219 30.092 30.300 0.018 0.000 0.864 159 R HN 0.393 nan 8.270 nan 0.000 0.440 160 N N -0.421 118.247 118.700 -0.052 0.000 2.409 160 N HA 0.075 4.818 4.740 0.005 0.000 0.174 160 N C 1.445 176.937 175.510 -0.030 0.000 1.037 160 N CA 0.902 53.933 53.050 -0.031 0.000 0.898 160 N CB 0.505 38.991 38.487 -0.002 0.000 1.010 160 N HN 0.195 nan 8.380 nan 0.000 0.445 161 I N -0.756 119.798 120.570 -0.027 0.000 3.650 161 I HA 0.031 4.204 4.170 0.005 0.000 0.261 161 I C 1.679 177.797 176.117 0.001 0.000 1.154 161 I CA 0.468 61.765 61.300 -0.004 0.000 1.418 161 I CB -0.179 37.831 38.000 0.017 0.000 1.539 161 I HN -0.155 nan 8.210 nan 0.000 0.449 162 T N 1.908 116.461 114.554 -0.002 0.000 2.701 162 T HA -0.120 4.233 4.350 0.005 0.000 0.263 162 T C 1.823 176.483 174.700 -0.067 0.000 1.040 162 T CA 1.497 63.623 62.100 0.042 0.000 1.147 162 T CB -0.258 68.730 68.868 0.201 0.000 0.865 162 T HN 0.097 nan 8.240 nan 0.000 0.426 163 L N 2.278 123.304 121.223 -0.328 0.000 2.027 163 L HA 0.070 4.413 4.340 0.005 0.000 0.206 163 L C -1.041 175.725 176.870 -0.174 0.000 1.074 163 L CA 1.851 56.473 54.840 -0.364 0.000 0.745 163 L CB -1.466 40.210 42.059 -0.638 0.000 0.898 163 L HN 0.089 nan 8.230 nan 0.000 0.433 164 P HA -0.226 nan 4.420 nan 0.000 0.216 164 P C 1.517 178.809 177.300 -0.015 0.000 1.150 164 P CA 1.746 64.812 63.100 -0.056 0.000 0.843 164 P CB -0.348 31.332 31.700 -0.034 0.000 0.787 165 H N -0.479 118.545 119.070 -0.077 0.000 2.357 165 H HA -0.100 4.459 4.556 0.005 0.000 0.301 165 H C 1.853 177.139 175.328 -0.070 0.000 1.082 165 H CA 1.116 57.132 56.048 -0.053 0.000 1.342 165 H CB -0.527 29.218 29.762 -0.029 0.000 1.389 165 H HN -0.067 nan 8.280 nan 0.000 0.511 166 L N 1.712 122.855 121.223 -0.134 0.000 2.042 166 L HA -0.151 4.192 4.340 0.005 0.000 0.210 166 L C 2.149 178.895 176.870 -0.207 0.000 1.076 166 L CA 1.816 56.511 54.840 -0.242 0.000 0.749 166 L CB -0.614 41.254 42.059 -0.318 0.000 0.893 166 L HN 0.277 nan 8.230 nan 0.000 0.432 167 E N -0.950 119.161 120.200 -0.148 0.000 2.150 167 E HA -0.173 4.180 4.350 0.005 0.000 0.193 167 E C 2.221 178.766 176.600 -0.091 0.000 0.985 167 E CA 1.225 57.565 56.400 -0.099 0.000 0.814 167 E CB -0.165 29.492 29.700 -0.072 0.000 0.752 167 E HN 0.716 nan 8.360 nan 0.000 0.466 168 S N 0.513 116.145 115.700 -0.113 0.000 2.402 168 S HA -0.139 4.333 4.470 0.005 0.000 0.229 168 S C 1.008 175.537 174.600 -0.119 0.000 1.021 168 S CA 0.338 58.479 58.200 -0.098 0.000 0.974 168 S CB -0.103 63.046 63.200 -0.086 0.000 0.800 168 S HN 0.108 nan 8.310 nan 0.000 0.484 169 Q N 1.256 120.943 119.800 -0.188 0.000 2.340 169 Q HA 0.401 4.744 4.340 0.005 0.000 0.249 169 Q C -0.648 175.304 176.000 -0.081 0.000 0.957 169 Q CA -0.109 55.607 55.803 -0.144 0.000 0.882 169 Q CB 1.024 29.648 28.738 -0.190 0.000 1.235 169 Q HN 0.253 nan 8.270 nan 0.000 0.439 170 S N 2.363 118.041 115.700 -0.038 0.000 2.497 170 S HA 0.254 4.727 4.470 0.005 0.000 0.193 170 S C -0.279 174.332 174.600 0.018 0.000 1.360 170 S CA -0.430 57.764 58.200 -0.010 0.000 1.204 170 S CB -0.073 63.125 63.200 -0.002 0.000 1.171 170 S HN 0.397 nan 8.310 nan 0.000 0.502 171 L N 2.241 123.481 121.223 0.029 0.000 2.418 171 L HA 0.235 4.578 4.340 0.005 0.000 0.274 171 L C 0.877 177.800 176.870 0.089 0.000 1.135 171 L CA -0.139 54.747 54.840 0.077 0.000 0.870 171 L CB 0.641 42.776 42.059 0.126 0.000 1.154 171 L HN 0.316 nan 8.230 nan 0.000 0.462 172 S N 4.405 120.159 115.700 0.089 0.000 2.523 172 S HA 0.397 4.870 4.470 0.005 0.000 0.275 172 S C 0.533 175.167 174.600 0.057 0.000 1.281 172 S CA -0.736 57.505 58.200 0.068 0.000 1.050 172 S CB 0.438 63.682 63.200 0.073 0.000 0.937 172 S HN 0.540 nan 8.310 nan 0.000 0.492 173 I N 2.663 123.157 120.570 -0.126 0.000 3.762 173 I HA 0.402 4.575 4.170 0.005 0.000 0.333 173 I C 1.414 177.050 176.117 -0.801 0.000 1.566 173 I CA -0.434 60.576 61.300 -0.483 0.000 1.129 173 I CB 0.228 37.936 38.000 -0.486 0.000 1.218 173 I HN 0.513 nan 8.210 nan 0.000 0.456 174 Q N 2.585 122.172 119.800 -0.355 0.000 2.152 174 Q HA -0.199 4.144 4.340 0.005 0.000 0.206 174 Q C 1.927 177.809 176.000 -0.197 0.000 0.985 174 Q CA 2.908 58.597 55.803 -0.191 0.000 0.863 174 Q CB -0.338 28.416 28.738 0.026 0.000 0.904 174 Q HN 0.856 nan 8.270 nan 0.000 0.422 175 W N -1.103 120.070 121.300 -0.212 0.000 2.374 175 W HA -0.094 4.570 4.660 0.005 0.000 0.288 175 W C 1.312 177.684 176.519 -0.245 0.000 1.218 175 W CA 1.048 58.276 57.345 -0.194 0.000 1.245 175 W CB -0.953 28.386 29.460 -0.201 0.000 1.126 175 W HN -0.001 nan 8.180 nan 0.000 0.545 176 V N 1.549 120.634 119.914 -1.382 0.000 2.307 176 V HA -0.333 3.790 4.120 0.005 0.000 0.245 176 V C 2.392 178.154 176.094 -0.552 0.000 1.045 176 V CA 2.114 63.661 62.300 -1.254 0.000 1.024 176 V CB -1.445 29.465 31.823 -1.522 0.000 0.651 176 V HN 0.153 nan 8.190 nan 0.000 0.449 177 Y N 0.593 120.663 120.300 -0.384 0.000 2.274 177 Y HA -0.194 4.359 4.550 0.005 0.000 0.290 177 Y C 2.666 178.499 175.900 -0.112 0.000 1.145 177 Y CA 0.945 58.930 58.100 -0.192 0.000 1.203 177 Y CB -0.363 38.030 38.460 -0.110 0.000 0.984 177 Y HN 0.333 nan 8.280 nan 0.000 0.533 178 N N 0.603 119.328 118.700 0.041 0.000 2.244 178 N HA -0.136 4.607 4.740 0.005 0.000 0.183 178 N C 1.676 177.204 175.510 0.030 0.000 1.016 178 N CA 1.246 54.325 53.050 0.048 0.000 0.866 178 N CB -0.331 38.191 38.487 0.059 0.000 0.980 178 N HN 0.414 nan 8.380 nan 0.000 0.430 179 I N 0.715 121.281 120.570 -0.007 0.000 2.286 179 I HA -0.172 4.001 4.170 0.005 0.000 0.245 179 I C 1.961 178.079 176.117 0.002 0.000 1.104 179 I CA 0.708 62.005 61.300 -0.004 0.000 1.397 179 I CB -0.175 37.807 38.000 -0.030 0.000 1.072 179 I HN 0.025 nan 8.210 nan 0.000 0.417 180 L N 0.310 121.531 121.223 -0.003 0.000 2.131 180 L HA -0.204 4.139 4.340 0.005 0.000 0.210 180 L C 1.403 178.358 176.870 0.140 0.000 1.092 180 L CA 1.094 55.980 54.840 0.077 0.000 0.759 180 L CB -0.558 41.573 42.059 0.120 0.000 0.903 180 L HN 0.261 nan 8.230 nan 0.000 0.435 181 D N -0.338 120.111 120.400 0.081 0.000 2.340 181 D HA -0.025 4.618 4.640 0.005 0.000 0.220 181 D C 0.656 176.978 176.300 0.037 0.000 1.039 181 D CA 0.151 54.182 54.000 0.053 0.000 0.866 181 D CB 0.223 41.046 40.800 0.038 0.000 0.913 181 D HN 0.050 nan 8.370 nan 0.000 0.523 182 K N -0.499 119.925 120.400 0.040 0.000 3.341 182 K HA -0.224 4.099 4.320 0.005 0.000 0.305 182 K C 0.934 177.546 176.600 0.021 0.000 1.270 182 K CA 0.504 56.807 56.287 0.026 0.000 0.897 182 K CB -1.932 30.578 32.500 0.016 0.000 1.264 182 K HN 0.325 nan 8.250 nan 0.000 0.468 183 K N 0.131 120.547 120.400 0.026 0.000 2.228 183 K HA 0.089 4.412 4.320 0.005 0.000 0.202 183 K C 0.886 177.503 176.600 0.028 0.000 1.051 183 K CA 1.178 57.481 56.287 0.026 0.000 0.960 183 K CB 0.264 32.782 32.500 0.031 0.000 0.743 183 K HN 0.353 nan 8.250 nan 0.000 0.458 184 A N 0.801 123.641 122.820 0.034 0.000 2.449 184 A HA 0.423 4.746 4.320 0.005 0.000 0.302 184 A C -0.664 176.941 177.584 0.036 0.000 1.048 184 A CA -0.627 51.433 52.037 0.037 0.000 0.708 184 A CB 1.140 20.173 19.000 0.055 0.000 1.274 184 A HN 0.215 nan 8.150 nan 0.000 0.410 185 E N -0.804 119.414 120.200 0.031 0.000 3.496 185 E HA -0.299 4.054 4.350 0.005 0.000 0.300 185 E C 1.145 177.760 176.600 0.024 0.000 0.877 185 E CA 1.419 57.838 56.400 0.032 0.000 1.050 185 E CB -2.375 27.354 29.700 0.047 0.000 1.532 185 E HN 1.334 nan 8.360 nan 0.000 0.447 186 A N 0.715 123.545 122.820 0.017 0.000 1.933 186 A HA -0.210 4.113 4.320 0.005 0.000 0.218 186 A C 1.973 179.560 177.584 0.005 0.000 1.175 186 A CA 2.050 54.093 52.037 0.010 0.000 0.628 186 A CB -0.447 18.557 19.000 0.006 0.000 0.814 186 A HN 0.230 nan 8.150 nan 0.000 0.444 187 D N -0.672 119.732 120.400 0.005 0.000 2.221 187 D HA -0.135 4.508 4.640 0.005 0.000 0.204 187 D C 2.035 178.339 176.300 0.006 0.000 0.982 187 D CA 1.164 55.165 54.000 0.002 0.000 0.857 187 D CB -0.073 40.728 40.800 0.001 0.000 0.934 187 D HN 0.483 nan 8.370 nan 0.000 0.475 188 R N -0.540 119.970 120.500 0.017 0.000 2.276 188 R HA 0.214 4.557 4.340 0.005 0.000 0.196 188 R C 0.440 176.765 176.300 0.042 0.000 0.961 188 R CA -0.160 55.957 56.100 0.029 0.000 1.024 188 R CB 0.279 30.603 30.300 0.040 0.000 0.940 188 R HN 0.235 nan 8.270 nan 0.000 0.480 189 I N 1.262 121.850 120.570 0.030 0.000 2.741 189 I HA -0.154 4.019 4.170 0.005 0.000 0.288 189 I C 1.471 177.613 176.117 0.042 0.000 1.192 189 I CA 0.073 61.393 61.300 0.033 0.000 1.426 189 I CB 1.115 39.115 38.000 0.001 0.000 1.367 189 I HN -0.072 nan 8.210 nan 0.000 0.563 190 V N 7.371 127.336 119.914 0.085 0.000 2.535 190 V HA 0.003 4.126 4.120 0.005 0.000 0.246 190 V C 0.218 176.399 176.094 0.145 0.000 1.045 190 V CA 1.107 63.470 62.300 0.104 0.000 1.058 190 V CB -0.140 31.782 31.823 0.165 0.000 0.689 190 V HN 0.645 nan 8.190 nan 0.000 0.461 191 F N -0.404 119.509 119.950 -0.062 0.000 2.650 191 F HA 0.578 5.108 4.527 0.005 0.000 0.310 191 F C -0.982 174.690 175.800 -0.213 0.000 1.112 191 F CA -0.701 57.230 58.000 -0.116 0.000 0.986 191 F CB 1.604 40.548 39.000 -0.092 0.000 1.285 191 F HN -0.058 nan 8.300 nan 0.000 0.440 192 E N 4.193 123.915 120.200 -0.796 0.000 2.278 192 E HA 0.225 4.578 4.350 0.005 0.000 0.272 192 E C -1.957 174.134 176.600 -0.847 0.000 0.890 192 E CA -0.836 55.177 56.400 -0.644 0.000 0.770 192 E CB 1.486 31.000 29.700 -0.310 0.000 1.212 192 E HN 0.582 nan 8.360 nan 0.000 0.415 193 N N 5.810 124.105 118.700 -0.676 0.000 2.462 193 N HA 0.207 4.950 4.740 0.005 0.000 0.242 193 N C -1.921 173.535 175.510 -0.089 0.000 1.010 193 N CA -2.168 50.688 53.050 -0.323 0.000 0.939 193 N CB 1.411 39.825 38.487 -0.122 0.000 1.127 193 N HN 0.362 nan 8.380 nan 0.000 0.509 194 P HA -0.011 nan 4.420 nan 0.000 0.245 194 P C -0.090 177.143 177.300 -0.111 0.000 1.212 194 P CA 0.174 63.227 63.100 -0.078 0.000 0.774 194 P CB 0.168 31.793 31.700 -0.125 0.000 0.999 195 D N 1.863 122.259 120.400 -0.007 0.000 2.472 195 D HA -0.013 4.630 4.640 0.005 0.000 0.248 195 D C -1.371 174.936 176.300 0.011 0.000 1.174 195 D CA -1.278 52.724 54.000 0.003 0.000 0.883 195 D CB 1.329 42.163 40.800 0.056 0.000 1.149 195 D HN 0.044 nan 8.370 nan 0.000 0.488 196 P HA -0.056 nan 4.420 nan 0.000 0.226 196 P C 1.003 178.342 177.300 0.066 0.000 1.153 196 P CA 0.447 63.527 63.100 -0.033 0.000 0.777 196 P CB 0.400 32.061 31.700 -0.065 0.000 0.794 197 S N -1.133 114.610 115.700 0.071 0.000 2.452 197 S HA 0.020 4.493 4.470 0.005 0.000 0.225 197 S C 1.104 175.776 174.600 0.120 0.000 1.057 197 S CA 0.579 58.833 58.200 0.089 0.000 0.949 197 S CB -0.359 62.883 63.200 0.068 0.000 0.836 197 S HN -0.064 nan 8.310 nan 0.000 0.518 198 D N 0.992 121.470 120.400 0.130 0.000 2.440 198 D HA 0.320 4.963 4.640 0.005 0.000 0.216 198 D C 0.515 176.957 176.300 0.237 0.000 1.150 198 D CA 0.070 54.161 54.000 0.153 0.000 0.832 198 D CB 0.603 41.479 40.800 0.127 0.000 0.992 198 D HN 0.395 nan 8.370 nan 0.000 0.502 199 G N 0.377 109.338 108.800 0.268 0.000 2.511 199 G HA2 0.632 4.595 3.960 0.005 0.000 0.316 199 G HA3 0.632 4.595 3.960 0.005 0.000 0.316 199 G C -0.599 174.565 174.900 0.440 0.000 1.210 199 G CA -0.664 44.645 45.100 0.348 0.000 0.969 199 G HN 0.112 nan 8.290 nan 0.000 0.492 200 F N -2.747 117.274 119.950 0.119 0.000 2.807 200 F HA 0.665 5.195 4.527 0.005 0.000 0.316 200 F C -1.444 174.307 175.800 -0.081 0.000 1.162 200 F CA -1.416 56.556 58.000 -0.048 0.000 0.910 200 F CB 1.263 40.288 39.000 0.042 0.000 1.314 200 F HN 0.466 nan 8.300 nan 0.000 0.454 201 V N 2.319 122.189 119.914 -0.072 0.000 2.555 201 V HA 0.623 4.746 4.120 0.005 0.000 0.302 201 V C -1.153 175.040 176.094 0.165 0.000 1.038 201 V CA -0.712 61.540 62.300 -0.081 0.000 0.887 201 V CB 1.741 33.488 31.823 -0.127 0.000 0.991 201 V HN 0.797 nan 8.190 nan 0.000 0.434 202 L N 6.320 127.636 121.223 0.155 0.000 2.305 202 L HA 0.701 5.044 4.340 0.005 0.000 0.284 202 L C -0.799 176.140 176.870 0.115 0.000 1.013 202 L CA 0.234 55.181 54.840 0.178 0.000 0.819 202 L CB 1.035 43.212 42.059 0.197 0.000 1.227 202 L HN 0.540 nan 8.230 nan 0.000 0.417 203 I N 6.290 126.919 120.570 0.099 0.000 2.569 203 I HA 0.431 4.604 4.170 0.005 0.000 0.290 203 I C -2.370 173.825 176.117 0.129 0.000 1.088 203 I CA -1.940 59.423 61.300 0.104 0.000 1.047 203 I CB 2.192 40.240 38.000 0.081 0.000 1.237 203 I HN 0.439 nan 8.210 nan 0.000 0.421 204 P HA 0.098 nan 4.420 nan 0.000 0.271 204 P C -0.763 176.682 177.300 0.240 0.000 1.218 204 P CA -0.130 63.149 63.100 0.298 0.000 0.780 204 P CB 0.576 32.491 31.700 0.358 0.000 0.901 205 D N 1.327 121.895 120.400 0.279 0.000 2.443 205 D HA -0.009 4.634 4.640 0.005 0.000 0.239 205 D C 1.409 177.870 176.300 0.269 0.000 1.136 205 D CA 0.258 54.419 54.000 0.268 0.000 0.879 205 D CB 0.477 41.538 40.800 0.435 0.000 1.195 205 D HN 0.276 nan 8.370 nan 0.000 0.443 206 M N 2.127 121.840 119.600 0.190 0.000 2.159 206 M HA -0.147 4.336 4.480 0.005 0.000 0.263 206 M C 1.950 178.342 176.300 0.154 0.000 1.063 206 M CA 1.286 56.667 55.300 0.135 0.000 1.110 206 M CB -0.180 32.471 32.600 0.086 0.000 1.374 206 M HN 0.406 nan 8.290 nan 0.000 0.411 207 K N -0.509 120.018 120.400 0.212 0.000 2.288 207 K HA -0.143 4.180 4.320 0.005 0.000 0.201 207 K C 0.042 176.800 176.600 0.264 0.000 1.048 207 K CA 0.371 56.786 56.287 0.214 0.000 0.956 207 K CB 0.185 32.827 32.500 0.237 0.000 0.746 207 K HN 0.235 nan 8.250 nan 0.000 0.461 208 W N 3.148 124.495 121.300 0.078 0.000 2.358 208 W HA 0.094 4.756 4.660 0.005 0.000 0.307 208 W C 0.484 177.008 176.519 0.009 0.000 1.203 208 W CA -1.222 56.131 57.345 0.013 0.000 1.279 208 W CB 0.332 29.791 29.460 -0.002 0.000 1.264 208 W HN 0.079 nan 8.180 nan 0.000 0.474 209 N N 3.243 121.822 118.700 -0.202 0.000 2.515 209 N HA -0.170 4.573 4.740 0.005 0.000 0.185 209 N C 0.321 175.475 175.510 -0.593 0.000 1.109 209 N CA 1.115 53.987 53.050 -0.297 0.000 0.903 209 N CB -0.280 38.133 38.487 -0.123 0.000 0.969 209 N HN 0.768 nan 8.380 nan 0.000 0.450 210 Q N -1.817 117.174 119.800 -1.349 0.000 2.493 210 Q HA -0.186 4.157 4.340 0.005 0.000 0.260 210 Q C 0.049 175.750 176.000 -0.499 0.000 0.905 210 Q CA 0.896 55.822 55.803 -1.462 0.000 1.140 210 Q CB -1.452 26.689 28.738 -0.996 0.000 1.435 210 Q HN 0.483 nan 8.270 nan 0.000 0.581 211 Q N -0.041 119.595 119.800 -0.274 0.000 2.352 211 Q HA 0.043 4.386 4.340 0.005 0.000 0.212 211 Q C 0.602 176.627 176.000 0.042 0.000 0.888 211 Q CA 0.747 56.507 55.803 -0.071 0.000 0.934 211 Q CB 0.771 29.476 28.738 -0.055 0.000 1.093 211 Q HN 0.550 nan 8.270 nan 0.000 0.523 212 Q N -0.626 119.253 119.800 0.132 0.000 2.377 212 Q HA 0.251 4.594 4.340 0.005 0.000 0.279 212 Q C -0.080 176.094 176.000 0.289 0.000 1.049 212 Q CA -0.395 55.516 55.803 0.180 0.000 0.825 212 Q CB 0.899 29.713 28.738 0.126 0.000 1.401 212 Q HN 0.070 nan 8.270 nan 0.000 0.404 213 L N 1.016 122.358 121.223 0.198 0.000 2.492 213 L HA -0.001 4.342 4.340 0.005 0.000 0.223 213 L C 0.546 177.417 176.870 0.002 0.000 1.132 213 L CA 0.736 55.662 54.840 0.142 0.000 0.850 213 L CB -0.092 42.058 42.059 0.152 0.000 0.966 213 L HN 0.610 nan 8.230 nan 0.000 0.454 214 D N 0.407 120.815 120.400 0.015 0.000 2.219 214 D HA -0.173 4.470 4.640 0.005 0.000 0.205 214 D C 0.987 177.183 176.300 -0.173 0.000 0.970 214 D CA 1.156 55.140 54.000 -0.026 0.000 0.851 214 D CB -0.082 40.737 40.800 0.031 0.000 0.943 214 D HN 0.442 nan 8.370 nan 0.000 0.488 215 D N 0.242 120.412 120.400 -0.384 0.000 2.501 215 D HA 0.022 4.665 4.640 0.005 0.000 0.226 215 D C 0.348 175.752 176.300 -1.492 0.000 1.198 215 D CA -0.532 52.782 54.000 -1.143 0.000 0.830 215 D CB -0.752 39.505 40.800 -0.906 0.000 1.014 215 D HN 0.177 nan 8.370 nan 0.000 0.496 216 L N 1.072 121.601 121.223 -1.157 0.000 2.540 216 L HA 0.136 4.479 4.340 0.005 0.000 0.276 216 L C -1.178 175.054 176.870 -1.064 0.000 1.212 216 L CA 0.344 54.160 54.840 -1.707 0.000 0.893 216 L CB 0.167 41.683 42.059 -0.905 0.000 1.138 216 L HN 0.197 nan 8.230 nan 0.000 0.491 217 Y N 5.261 124.781 120.300 -1.299 0.000 2.287 217 Y HA 0.492 5.046 4.550 0.005 0.000 0.321 217 Y C -1.619 174.192 175.900 -0.148 0.000 1.173 217 Y CA -1.022 56.821 58.100 -0.428 0.000 1.124 217 Y CB 0.975 39.301 38.460 -0.223 0.000 1.201 217 Y HN 0.505 nan 8.280 nan 0.000 0.421 218 L N 6.306 127.415 121.223 -0.190 0.000 2.333 218 L HA 0.649 4.992 4.340 0.005 0.000 0.263 218 L C -1.110 175.696 176.870 -0.106 0.000 1.014 218 L CA -0.790 54.002 54.840 -0.079 0.000 0.820 218 L CB 2.458 44.511 42.059 -0.009 0.000 1.352 218 L HN 0.635 nan 8.230 nan 0.000 0.421 219 I N 0.867 121.407 120.570 -0.050 0.000 2.509 219 I HA 0.773 4.946 4.170 0.005 0.000 0.293 219 I C -0.737 175.426 176.117 0.076 0.000 1.020 219 I CA -0.555 60.724 61.300 -0.034 0.000 1.088 219 I CB 1.690 39.633 38.000 -0.094 0.000 1.267 219 I HN 0.707 nan 8.210 nan 0.000 0.430 220 A N 8.409 131.316 122.820 0.146 0.000 2.276 220 A HA 0.699 5.022 4.320 0.005 0.000 0.316 220 A C -0.729 176.945 177.584 0.150 0.000 1.229 220 A CA -0.470 51.689 52.037 0.203 0.000 0.851 220 A CB 0.346 19.458 19.000 0.187 0.000 1.165 220 A HN 0.657 nan 8.150 nan 0.000 0.513 221 I N 3.106 123.778 120.570 0.170 0.000 2.378 221 I HA 0.235 4.408 4.170 0.005 0.000 0.291 221 I C 0.480 176.699 176.117 0.171 0.000 0.992 221 I CA -0.639 60.756 61.300 0.158 0.000 1.154 221 I CB 1.417 39.445 38.000 0.045 0.000 1.315 221 I HN 0.846 nan 8.210 nan 0.000 0.448 222 C N 4.429 123.862 119.300 0.221 0.000 2.652 222 C HA 0.216 4.679 4.460 0.005 0.000 0.412 222 C C 1.743 176.878 174.990 0.241 0.000 1.294 222 C CA -0.400 58.740 59.018 0.203 0.000 2.127 222 C CB 0.305 28.098 27.740 0.088 0.000 2.691 222 C HN 0.774 nan 8.230 nan 0.000 0.615 223 H N 0.595 119.796 119.070 0.217 0.000 2.423 223 H HA 0.056 4.615 4.556 0.005 0.000 0.297 223 H C 1.330 176.749 175.328 0.152 0.000 1.075 223 H CA 1.326 57.470 56.048 0.160 0.000 1.342 223 H CB -0.046 29.770 29.762 0.090 0.000 1.395 223 H HN 0.685 nan 8.280 nan 0.000 0.530 224 R N 1.603 122.239 120.500 0.227 0.000 2.489 224 R HA 0.057 4.400 4.340 0.005 0.000 0.287 224 R C -0.331 176.018 176.300 0.082 0.000 1.053 224 R CA -0.085 56.086 56.100 0.118 0.000 1.036 224 R CB 0.464 30.797 30.300 0.055 0.000 0.966 224 R HN 0.043 nan 8.270 nan 0.000 0.432 225 R N 1.277 121.827 120.500 0.083 0.000 2.573 225 R HA 0.376 4.719 4.340 0.005 0.000 0.272 225 R C 0.699 177.015 176.300 0.026 0.000 1.009 225 R CA 0.531 56.693 56.100 0.104 0.000 1.059 225 R CB 1.566 31.904 30.300 0.063 0.000 1.112 225 R HN 0.898 nan 8.270 nan 0.000 0.517 226 G N 0.828 109.655 108.800 0.045 0.000 2.175 226 G HA2 -0.235 3.728 3.960 0.005 0.000 0.244 226 G HA3 -0.235 3.728 3.960 0.005 0.000 0.244 226 G C -0.008 174.888 174.900 -0.007 0.000 0.982 226 G CA -0.306 44.822 45.100 0.046 0.000 0.641 226 G HN 0.455 nan 8.290 nan 0.000 0.527 227 I N 1.478 121.971 120.570 -0.128 0.000 2.269 227 I HA 0.277 4.450 4.170 0.005 0.000 0.293 227 I C 1.772 177.815 176.117 -0.124 0.000 1.106 227 I CA -0.656 60.541 61.300 -0.172 0.000 1.248 227 I CB 0.671 38.461 38.000 -0.351 0.000 1.444 227 I HN 0.063 nan 8.210 nan 0.000 0.497 228 R N 2.999 123.510 120.500 0.019 0.000 2.092 228 R HA -0.034 4.309 4.340 0.005 0.000 0.231 228 R C 0.695 177.072 176.300 0.128 0.000 1.119 228 R CA 1.103 57.295 56.100 0.154 0.000 0.970 228 R CB 0.011 30.460 30.300 0.249 0.000 0.864 228 R HN 0.805 nan 8.270 nan 0.000 0.440 229 S N -2.405 113.313 115.700 0.030 0.000 2.669 229 S HA 0.054 4.527 4.470 0.005 0.000 0.266 229 S C 0.287 174.801 174.600 -0.143 0.000 1.149 229 S CA -0.878 57.303 58.200 -0.031 0.000 0.842 229 S CB 0.246 63.566 63.200 0.200 0.000 1.160 229 S HN -0.080 nan 8.310 nan 0.000 0.487 230 L N 1.315 122.408 121.223 -0.216 0.000 2.103 230 L HA -0.035 4.308 4.340 0.005 0.000 0.215 230 L C 2.746 179.363 176.870 -0.421 0.000 1.080 230 L CA 1.809 56.376 54.840 -0.454 0.000 0.764 230 L CB -1.044 40.652 42.059 -0.604 0.000 0.890 230 L HN 0.661 nan 8.230 nan 0.000 0.435 231 R N -0.533 119.742 120.500 -0.376 0.000 2.193 231 R HA -0.107 4.236 4.340 0.005 0.000 0.229 231 R C 1.191 177.395 176.300 -0.160 0.000 1.110 231 R CA 0.971 56.829 56.100 -0.403 0.000 0.988 231 R CB -0.579 29.201 30.300 -0.868 0.000 0.871 231 R HN 0.446 nan 8.270 nan 0.000 0.458 232 D N -0.008 120.348 120.400 -0.072 0.000 2.339 232 D HA 0.090 4.733 4.640 0.005 0.000 0.217 232 D C 0.316 176.693 176.300 0.129 0.000 1.050 232 D CA 0.093 54.120 54.000 0.046 0.000 0.856 232 D CB 0.313 41.144 40.800 0.051 0.000 0.922 232 D HN 0.071 nan 8.370 nan 0.000 0.518 233 L N 1.275 122.533 121.223 0.057 0.000 2.367 233 L HA 0.209 4.552 4.340 0.005 0.000 0.275 233 L C 0.947 177.933 176.870 0.194 0.000 1.129 233 L CA 0.117 55.074 54.840 0.194 0.000 0.839 233 L CB 0.876 42.893 42.059 -0.070 0.000 1.133 233 L HN -0.032 nan 8.230 nan 0.000 0.453 234 T N -0.517 114.121 114.554 0.139 0.000 2.864 234 T HA 0.424 4.777 4.350 0.005 0.000 0.289 234 T C -2.299 172.351 174.700 -0.083 0.000 1.082 234 T CA -1.828 60.253 62.100 -0.033 0.000 1.009 234 T CB 1.961 70.740 68.868 -0.148 0.000 1.234 234 T HN 0.164 nan 8.240 nan 0.000 0.526 235 P HA -0.062 nan 4.420 nan 0.000 0.218 235 P C 1.318 178.568 177.300 -0.084 0.000 1.146 235 P CA 0.861 63.936 63.100 -0.042 0.000 0.813 235 P CB 0.085 31.770 31.700 -0.026 0.000 0.778 236 E N -0.794 119.292 120.200 -0.191 0.000 2.219 236 E HA -0.236 4.117 4.350 0.005 0.000 0.198 236 E C 1.003 177.526 176.600 -0.128 0.000 0.998 236 E CA 1.078 57.355 56.400 -0.205 0.000 0.818 236 E CB -0.268 29.242 29.700 -0.315 0.000 0.741 236 E HN 0.503 nan 8.360 nan 0.000 0.477 237 H N -0.831 118.236 119.070 -0.005 0.000 2.539 237 H HA 0.109 4.668 4.556 0.005 0.000 0.269 237 H C 1.930 177.243 175.328 -0.025 0.000 0.980 237 H CA -0.369 55.668 56.048 -0.019 0.000 1.152 237 H CB 0.382 30.119 29.762 -0.040 0.000 1.407 237 H HN 0.116 nan 8.280 nan 0.000 0.564 238 L N 0.972 122.238 121.223 0.071 0.000 2.012 238 L HA -0.132 4.211 4.340 0.005 0.000 0.210 238 L C -0.529 176.356 176.870 0.024 0.000 1.073 238 L CA 1.318 56.178 54.840 0.034 0.000 0.748 238 L CB -0.988 41.084 42.059 0.023 0.000 0.891 238 L HN 0.262 nan 8.230 nan 0.000 0.431 239 P HA -0.209 nan 4.420 nan 0.000 0.215 239 P C 1.682 179.008 177.300 0.043 0.000 1.153 239 P CA 1.125 64.252 63.100 0.045 0.000 0.853 239 P CB 0.019 31.754 31.700 0.059 0.000 0.788 240 L N -0.950 120.307 121.223 0.057 0.000 2.017 240 L HA -0.148 4.195 4.340 0.005 0.000 0.208 240 L C 2.121 178.965 176.870 -0.043 0.000 1.073 240 L CA 1.871 56.738 54.840 0.046 0.000 0.745 240 L CB -1.410 40.680 42.059 0.051 0.000 0.894 240 L HN -0.123 nan 8.230 nan 0.000 0.432 241 L N -0.807 120.377 121.223 -0.065 0.000 2.056 241 L HA -0.174 4.169 4.340 0.005 0.000 0.207 241 L C 2.808 179.553 176.870 -0.209 0.000 1.078 241 L CA 1.412 56.170 54.840 -0.137 0.000 0.749 241 L CB -0.533 41.465 42.059 -0.101 0.000 0.901 241 L HN 0.235 nan 8.230 nan 0.000 0.433 242 R N -0.157 120.221 120.500 -0.204 0.000 2.081 242 R HA -0.138 4.205 4.340 0.005 0.000 0.235 242 R C 2.167 178.196 176.300 -0.452 0.000 1.131 242 R CA 1.415 57.257 56.100 -0.430 0.000 0.960 242 R CB -0.392 29.780 30.300 -0.212 0.000 0.856 242 R HN 0.378 nan 8.270 nan 0.000 0.436 243 N N 0.877 119.493 118.700 -0.141 0.000 2.069 243 N HA -0.139 4.604 4.740 0.005 0.000 0.191 243 N C 1.832 177.294 175.510 -0.080 0.000 1.031 243 N CA 1.292 54.362 53.050 0.033 0.000 0.852 243 N CB -0.225 38.393 38.487 0.219 0.000 1.018 243 N HN 0.191 nan 8.380 nan 0.000 0.423 244 I N 0.808 121.164 120.570 -0.356 0.000 2.163 244 I HA -0.249 3.924 4.170 0.005 0.000 0.243 244 I C 2.373 178.353 176.117 -0.228 0.000 1.085 244 I CA 0.841 61.718 61.300 -0.705 0.000 1.347 244 I CB -0.185 37.461 38.000 -0.591 0.000 1.044 244 I HN 0.165 nan 8.210 nan 0.000 0.408 245 L N 0.209 121.304 121.223 -0.213 0.000 2.005 245 L HA -0.257 4.086 4.340 0.005 0.000 0.207 245 L C 2.602 179.531 176.870 0.100 0.000 1.072 245 L CA 2.056 56.843 54.840 -0.088 0.000 0.744 245 L CB -0.527 41.411 42.059 -0.201 0.000 0.895 245 L HN 0.373 nan 8.230 nan 0.000 0.433 246 H N -1.488 117.611 119.070 0.048 0.000 2.355 246 H HA -0.085 4.474 4.556 0.005 0.000 0.303 246 H C 2.266 177.618 175.328 0.041 0.000 1.061 246 H CA 0.880 56.959 56.048 0.052 0.000 1.368 246 H CB 0.137 29.930 29.762 0.052 0.000 1.412 246 H HN 0.396 nan 8.280 nan 0.000 0.523 247 Q N 0.536 120.438 119.800 0.170 0.000 2.119 247 Q HA -0.085 4.258 4.340 0.005 0.000 0.201 247 Q C 2.685 178.574 176.000 -0.185 0.000 0.972 247 Q CA 0.986 56.819 55.803 0.049 0.000 0.847 247 Q CB -0.114 28.794 28.738 0.284 0.000 0.903 247 Q HN 0.530 nan 8.270 nan 0.000 0.433 248 G N 1.084 109.867 108.800 -0.027 0.000 2.446 248 G HA2 -0.308 3.655 3.960 0.005 0.000 0.217 248 G HA3 -0.308 3.655 3.960 0.005 0.000 0.217 248 G C 1.277 176.069 174.900 -0.181 0.000 1.168 248 G CA 0.747 45.712 45.100 -0.225 0.000 0.771 248 G HN 0.301 nan 8.290 nan 0.000 0.551 249 Q N -0.504 119.348 119.800 0.087 0.000 2.119 249 Q HA -0.067 4.276 4.340 0.005 0.000 0.201 249 Q C 2.456 178.466 176.000 0.016 0.000 0.972 249 Q CA 1.262 57.134 55.803 0.115 0.000 0.847 249 Q CB -0.074 28.768 28.738 0.173 0.000 0.903 249 Q HN 0.450 nan 8.270 nan 0.000 0.433 250 E N 0.748 120.929 120.200 -0.032 0.000 2.150 250 E HA -0.103 4.249 4.350 0.005 0.000 0.193 250 E C 1.681 178.211 176.600 -0.116 0.000 0.985 250 E CA 1.219 57.588 56.400 -0.052 0.000 0.814 250 E CB -0.159 29.522 29.700 -0.032 0.000 0.752 250 E HN 0.326 nan 8.360 nan 0.000 0.466 251 A N 0.340 122.991 122.820 -0.282 0.000 1.898 251 A HA -0.093 4.230 4.320 0.005 0.000 0.216 251 A C 2.327 179.855 177.584 -0.094 0.000 1.181 251 A CA 1.343 53.209 52.037 -0.285 0.000 0.620 251 A CB -0.578 18.042 19.000 -0.633 0.000 0.819 251 A HN 0.334 nan 8.150 nan 0.000 0.442 252 I N -0.514 120.031 120.570 -0.042 0.000 2.353 252 I HA -0.180 3.993 4.170 0.005 0.000 0.248 252 I C 2.449 178.654 176.117 0.147 0.000 1.119 252 I CA 0.692 62.078 61.300 0.144 0.000 1.417 252 I CB -0.145 37.933 38.000 0.129 0.000 1.078 252 I HN 0.354 nan 8.210 nan 0.000 0.421 253 L N 0.571 121.835 121.223 0.069 0.000 2.017 253 L HA -0.286 4.057 4.340 0.005 0.000 0.208 253 L C 2.584 179.474 176.870 0.033 0.000 1.073 253 L CA 1.970 56.844 54.840 0.057 0.000 0.745 253 L CB -0.413 41.665 42.059 0.032 0.000 0.894 253 L HN 0.373 nan 8.230 nan 0.000 0.432 254 Q N -0.389 119.411 119.800 0.001 0.000 2.050 254 Q HA -0.287 4.056 4.340 0.005 0.000 0.202 254 Q C 2.252 178.214 176.000 -0.063 0.000 0.980 254 Q CA 1.883 57.675 55.803 -0.018 0.000 0.840 254 Q CB -0.034 28.696 28.738 -0.012 0.000 0.898 254 Q HN 0.238 nan 8.270 nan 0.000 0.424 255 R N -0.768 119.649 120.500 -0.139 0.000 2.075 255 R HA -0.083 4.260 4.340 0.005 0.000 0.226 255 R C 0.792 176.826 176.300 -0.444 0.000 1.114 255 R CA 1.793 57.666 56.100 -0.378 0.000 0.972 255 R CB -0.237 29.665 30.300 -0.662 0.000 0.869 255 R HN 0.455 nan 8.270 nan 0.000 0.437 256 Y N -0.196 120.149 120.300 0.074 0.000 2.500 256 Y HA 0.395 4.948 4.550 0.005 0.000 0.246 256 Y C 0.020 175.967 175.900 0.079 0.000 1.146 256 Y CA -0.546 57.616 58.100 0.104 0.000 1.230 256 Y CB 0.718 39.288 38.460 0.184 0.000 1.214 256 Y HN -0.135 nan 8.280 nan 0.000 0.526 257 R N -0.082 120.509 120.500 0.152 0.000 3.651 257 R HA -0.221 4.122 4.340 0.005 0.000 0.292 257 R C -0.390 175.961 176.300 0.086 0.000 1.161 257 R CA 0.685 56.840 56.100 0.092 0.000 0.787 257 R CB -2.245 28.098 30.300 0.071 0.000 1.249 257 R HN 0.412 nan 8.270 nan 0.000 0.476 258 M N 1.312 120.987 119.600 0.126 0.000 2.088 258 M HA 0.225 4.708 4.480 0.005 0.000 0.346 258 M C 0.222 176.552 176.300 0.050 0.000 1.111 258 M CA -0.261 55.091 55.300 0.086 0.000 1.017 258 M CB 1.133 33.827 32.600 0.158 0.000 1.568 258 M HN -0.057 nan 8.290 nan 0.000 0.445 259 K N 1.825 122.196 120.400 -0.049 0.000 2.319 259 K HA 0.129 4.452 4.320 0.005 0.000 0.265 259 K C 1.254 177.892 176.600 0.063 0.000 1.000 259 K CA 0.116 56.390 56.287 -0.021 0.000 0.943 259 K CB 0.556 33.000 32.500 -0.093 0.000 0.950 259 K HN 0.914 nan 8.250 nan 0.000 0.485 260 G N 1.791 110.637 108.800 0.076 0.000 2.450 260 G HA2 -0.276 3.687 3.960 0.005 0.000 0.220 260 G HA3 -0.276 3.687 3.960 0.005 0.000 0.220 260 G C 0.888 175.862 174.900 0.124 0.000 1.130 260 G CA 1.185 46.351 45.100 0.110 0.000 0.760 260 G HN 0.852 nan 8.290 nan 0.000 0.557 261 D N -0.754 119.716 120.400 0.118 0.000 2.363 261 D HA 0.004 4.647 4.640 0.005 0.000 0.226 261 D C 1.352 177.793 176.300 0.236 0.000 1.020 261 D CA 0.328 54.412 54.000 0.140 0.000 0.892 261 D CB -0.484 40.382 40.800 0.110 0.000 0.900 261 D HN 0.299 nan 8.370 nan 0.000 0.531 262 H N -0.556 118.547 119.070 0.055 0.000 2.551 262 H HA 0.428 4.987 4.556 0.005 0.000 0.271 262 H C -0.010 175.356 175.328 0.063 0.000 0.984 262 H CA -0.061 56.020 56.048 0.053 0.000 1.164 262 H CB 0.304 30.099 29.762 0.054 0.000 1.437 262 H HN 0.118 nan 8.280 nan 0.000 0.550 263 L N 0.443 121.773 121.223 0.178 0.000 2.346 263 L HA 0.473 4.816 4.340 0.005 0.000 0.274 263 L C 0.059 177.005 176.870 0.125 0.000 1.007 263 L CA -0.788 54.146 54.840 0.156 0.000 0.818 263 L CB 2.481 44.658 42.059 0.196 0.000 1.284 263 L HN -0.131 nan 8.230 nan 0.000 0.424 264 R N 1.429 122.017 120.500 0.147 0.000 2.294 264 R HA 0.634 4.977 4.340 0.005 0.000 0.319 264 R C -1.347 175.077 176.300 0.206 0.000 0.984 264 R CA -0.543 55.658 56.100 0.169 0.000 0.861 264 R CB 1.819 32.215 30.300 0.161 0.000 1.104 264 R HN 0.331 nan 8.270 nan 0.000 0.451 265 V N 5.725 125.685 119.914 0.076 0.000 2.407 265 V HA 0.470 4.593 4.120 0.005 0.000 0.291 265 V C -1.065 174.989 176.094 -0.067 0.000 1.018 265 V CA -0.778 61.361 62.300 -0.268 0.000 0.842 265 V CB 0.802 32.307 31.823 -0.530 0.000 0.996 265 V HN 0.800 nan 8.190 nan 0.000 0.426 266 Y N 3.561 123.728 120.300 -0.221 0.000 2.656 266 Y HA 0.872 5.425 4.550 0.005 0.000 0.334 266 Y C -1.704 174.171 175.900 -0.042 0.000 1.179 266 Y CA -1.601 56.450 58.100 -0.082 0.000 1.050 266 Y CB 1.281 39.745 38.460 0.006 0.000 1.308 266 Y HN 0.359 nan 8.280 nan 0.000 0.456 267 L N 1.474 122.767 121.223 0.117 0.000 2.286 267 L HA 0.585 4.928 4.340 0.005 0.000 0.265 267 L C -0.628 176.466 176.870 0.373 0.000 1.012 267 L CA -0.737 54.126 54.840 0.038 0.000 0.818 267 L CB 1.814 43.807 42.059 -0.110 0.000 1.337 267 L HN 0.798 nan 8.230 nan 0.000 0.438 268 H N -0.618 118.544 119.070 0.154 0.000 2.492 268 H HA 0.437 4.996 4.556 0.005 0.000 0.345 268 H C -1.664 173.733 175.328 0.115 0.000 1.136 268 H CA -0.603 55.562 56.048 0.196 0.000 1.202 268 H CB 2.104 31.960 29.762 0.156 0.000 1.524 268 H HN 0.475 nan 8.280 nan 0.000 0.506 269 Y N 2.351 122.753 120.300 0.170 0.000 2.462 269 Y HA 0.198 4.751 4.550 0.005 0.000 0.346 269 Y C -1.030 174.789 175.900 -0.135 0.000 0.976 269 Y CA -1.214 56.863 58.100 -0.038 0.000 1.044 269 Y CB 0.879 39.290 38.460 -0.082 0.000 1.230 269 Y HN 0.542 nan 8.280 nan 0.000 0.455 270 L N 6.560 126.984 121.223 -1.332 0.000 4.531 270 L HA -0.200 4.143 4.340 0.005 0.000 0.574 270 L C -2.231 174.411 176.870 -0.379 0.000 0.992 270 L CA 0.456 54.773 54.840 -0.870 0.000 0.609 270 L CB -0.986 40.645 42.059 -0.715 0.000 0.455 270 L HN 0.486 nan 8.230 nan 0.000 1.107 271 P HA 0.232 nan 4.420 nan 0.000 0.278 271 P C 0.428 177.554 177.300 -0.290 0.000 1.258 271 P CA -0.307 62.617 63.100 -0.293 0.000 0.811 271 P CB 0.961 32.355 31.700 -0.509 0.000 1.063 272 S N -0.177 115.488 115.700 -0.057 0.000 2.489 272 S HA 0.016 4.489 4.470 0.005 0.000 0.228 272 S C 0.521 175.203 174.600 0.138 0.000 0.995 272 S CA 0.403 58.643 58.200 0.067 0.000 0.934 272 S CB -1.073 62.249 63.200 0.204 0.000 0.771 272 S HN 0.633 nan 8.310 nan 0.000 0.522 273 Y N -2.592 117.686 120.300 -0.035 0.000 2.625 273 Y HA 0.683 5.235 4.550 0.005 0.000 0.338 273 Y C -1.378 174.412 175.900 -0.184 0.000 1.123 273 Y CA -2.064 56.030 58.100 -0.010 0.000 1.046 273 Y CB 0.493 39.087 38.460 0.223 0.000 1.299 273 Y HN -0.102 nan 8.280 nan 0.000 0.464 274 Y N 1.472 121.942 120.300 0.284 0.000 2.793 274 Y HA 0.360 4.913 4.550 0.005 0.000 0.374 274 Y C -0.526 175.488 175.900 0.191 0.000 1.135 274 Y CA -0.340 57.846 58.100 0.144 0.000 1.451 274 Y CB 0.072 38.601 38.460 0.116 0.000 1.541 274 Y HN 0.790 nan 8.280 nan 0.000 0.546 275 H N 0.057 119.220 119.070 0.154 0.000 2.934 275 H HA 0.348 4.907 4.556 0.005 0.000 0.340 275 H C -1.140 174.218 175.328 0.051 0.000 1.008 275 H CA -1.170 54.955 56.048 0.129 0.000 1.317 275 H CB 1.079 30.927 29.762 0.142 0.000 1.670 275 H HN 0.322 nan 8.280 nan 0.000 0.516 276 L N 5.706 126.824 121.223 -0.175 0.000 2.640 276 L HA 0.058 4.401 4.340 0.005 0.000 0.280 276 L C -0.665 176.183 176.870 -0.037 0.000 1.229 276 L CA 1.120 55.829 54.840 -0.219 0.000 0.919 276 L CB -0.438 41.452 42.059 -0.282 0.000 1.168 276 L HN 0.896 nan 8.230 nan 0.000 0.496 277 H N 2.050 120.995 119.070 -0.208 0.000 2.974 277 H HA 0.750 5.308 4.556 0.005 0.000 0.366 277 H C -1.477 173.638 175.328 -0.355 0.000 1.155 277 H CA -1.280 54.641 56.048 -0.211 0.000 1.186 277 H CB 0.976 30.632 29.762 -0.177 0.000 1.799 277 H HN 0.248 nan 8.280 nan 0.000 0.541 278 V N 2.923 122.688 119.914 -0.248 0.000 2.555 278 V HA 0.237 4.360 4.120 0.005 0.000 0.302 278 V C -0.245 175.583 176.094 -0.444 0.000 1.038 278 V CA -0.797 61.270 62.300 -0.389 0.000 0.887 278 V CB 1.473 33.107 31.823 -0.315 0.000 0.991 278 V HN 0.825 nan 8.190 nan 0.000 0.434 279 H N 3.803 122.535 119.070 -0.564 0.000 2.548 279 H HA 0.445 5.004 4.556 0.005 0.000 0.331 279 H C -1.265 173.713 175.328 -0.583 0.000 1.093 279 H CA -0.051 55.628 56.048 -0.616 0.000 1.367 279 H CB 1.237 30.331 29.762 -1.114 0.000 1.455 279 H HN 0.436 nan 8.280 nan 0.000 0.519 280 F N 0.904 120.749 119.950 -0.174 0.000 2.460 280 F HA 0.247 4.777 4.527 0.005 0.000 0.341 280 F C 0.620 176.441 175.800 0.036 0.000 1.130 280 F CA -0.459 57.510 58.000 -0.052 0.000 0.962 280 F CB 2.114 41.081 39.000 -0.055 0.000 1.171 280 F HN 0.301 nan 8.300 nan 0.000 0.436 281 T N 2.501 117.230 114.554 0.293 0.000 2.916 281 T HA 0.740 5.093 4.350 0.005 0.000 0.298 281 T C -0.549 174.263 174.700 0.188 0.000 1.031 281 T CA -0.586 61.705 62.100 0.317 0.000 0.993 281 T CB 0.948 70.136 68.868 0.533 0.000 1.045 281 T HN 0.793 nan 8.240 nan 0.000 0.454 282 A N 4.153 127.015 122.820 0.070 0.000 2.561 282 A HA 0.311 4.634 4.320 0.005 0.000 0.234 282 A C 1.445 179.075 177.584 0.075 0.000 1.055 282 A CA -0.174 51.886 52.037 0.038 0.000 0.756 282 A CB -0.126 18.845 19.000 -0.050 0.000 0.986 282 A HN 0.876 nan 8.150 nan 0.000 0.505 283 L N 3.168 124.401 121.223 0.016 0.000 2.079 283 L HA -0.118 4.225 4.340 0.005 0.000 0.210 283 L C 2.643 179.510 176.870 -0.006 0.000 1.081 283 L CA 2.647 57.481 54.840 -0.010 0.000 0.752 283 L CB -0.949 41.069 42.059 -0.068 0.000 0.896 283 L HN 0.912 nan 8.230 nan 0.000 0.433 284 G N -1.949 106.849 108.800 -0.003 0.000 2.408 284 G HA2 -0.226 3.737 3.960 0.005 0.000 0.217 284 G HA3 -0.226 3.737 3.960 0.005 0.000 0.217 284 G C 0.909 175.862 174.900 0.088 0.000 1.150 284 G CA -0.002 45.112 45.100 0.023 0.000 0.776 284 G HN 0.257 nan 8.290 nan 0.000 0.542 294 R N 0.896 121.367 120.500 -0.049 0.000 2.716 294 R HA 0.444 4.787 4.340 0.005 0.000 0.186 294 R C 0.025 176.334 176.300 0.015 0.000 0.830 294 R CA 1.196 57.257 56.100 -0.065 0.000 1.059 294 R CB 0.692 30.813 30.300 -0.298 0.000 1.531 294 R HN 0.137 nan 8.270 nan 0.000 0.633 295 A N 1.037 123.822 122.820 -0.057 0.000 2.310 295 A HA 0.536 4.859 4.320 0.005 0.000 0.299 295 A C -1.170 176.322 177.584 -0.155 0.000 1.147 295 A CA -0.230 51.870 52.037 0.105 0.000 0.818 295 A CB 0.278 19.216 19.000 -0.104 0.000 1.096 295 A HN 0.455 nan 8.150 nan 0.000 0.495 296 H N 2.569 121.766 119.070 0.212 0.000 3.108 296 H HA 0.238 4.797 4.556 0.005 0.000 0.329 296 H C -0.999 174.406 175.328 0.128 0.000 0.978 296 H CA -0.439 55.693 56.048 0.140 0.000 1.413 296 H CB 1.088 30.922 29.762 0.120 0.000 1.670 296 H HN 0.565 nan 8.280 nan 0.000 0.512 297 L N 3.811 125.132 121.223 0.162 0.000 2.499 297 L HA -0.050 4.293 4.340 0.005 0.000 0.273 297 L C 1.994 178.903 176.870 0.066 0.000 1.195 297 L CA 0.049 54.956 54.840 0.111 0.000 0.882 297 L CB 0.967 43.060 42.059 0.056 0.000 1.133 297 L HN 0.540 nan 8.230 nan 0.000 0.483 298 L N 3.100 124.322 121.223 -0.001 0.000 2.046 298 L HA -0.236 4.107 4.340 0.005 0.000 0.208 298 L C 2.567 179.412 176.870 -0.040 0.000 1.077 298 L CA 1.703 56.501 54.840 -0.070 0.000 0.747 298 L CB -0.136 41.821 42.059 -0.170 0.000 0.896 298 L HN 0.944 nan 8.230 nan 0.000 0.432 299 A N -0.399 122.412 122.820 -0.015 0.000 1.940 299 A HA -0.254 4.069 4.320 0.005 0.000 0.219 299 A C 2.031 179.625 177.584 0.017 0.000 1.176 299 A CA 1.891 53.935 52.037 0.011 0.000 0.631 299 A CB -0.421 18.596 19.000 0.029 0.000 0.814 299 A HN 0.572 nan 8.150 nan 0.000 0.446 300 E N -0.542 119.674 120.200 0.026 0.000 2.112 300 E HA -0.056 4.297 4.350 0.005 0.000 0.190 300 E C 1.983 178.608 176.600 0.043 0.000 0.979 300 E CA 0.908 57.328 56.400 0.032 0.000 0.814 300 E CB -0.212 29.520 29.700 0.053 0.000 0.762 300 E HN 0.403 nan 8.360 nan 0.000 0.460 301 V N 1.850 121.803 119.914 0.064 0.000 2.287 301 V HA -0.282 3.841 4.120 0.005 0.000 0.248 301 V C 2.277 178.407 176.094 0.060 0.000 1.053 301 V CA 1.599 63.951 62.300 0.088 0.000 1.027 301 V CB -0.409 31.372 31.823 -0.071 0.000 0.646 301 V HN 0.257 nan 8.190 nan 0.000 0.447 302 I N -0.303 120.273 120.570 0.009 0.000 2.179 302 I HA -0.255 3.918 4.170 0.005 0.000 0.242 302 I C 2.571 178.694 176.117 0.009 0.000 1.088 302 I CA 1.775 63.079 61.300 0.006 0.000 1.357 302 I CB -0.396 37.600 38.000 -0.007 0.000 1.051 302 I HN 0.380 nan 8.210 nan 0.000 0.409 303 E N 0.586 120.786 120.200 0.000 0.000 2.106 303 E HA -0.188 4.165 4.350 0.005 0.000 0.192 303 E C 1.905 178.472 176.600 -0.055 0.000 0.984 303 E CA 0.912 57.303 56.400 -0.015 0.000 0.806 303 E CB -0.117 29.577 29.700 -0.010 0.000 0.750 303 E HN 0.441 nan 8.360 nan 0.000 0.458 304 N N 0.988 119.622 118.700 -0.109 0.000 2.061 304 N HA -0.173 4.570 4.740 0.005 0.000 0.193 304 N C 1.900 177.312 175.510 -0.164 0.000 1.030 304 N CA 1.002 53.880 53.050 -0.287 0.000 0.856 304 N CB -0.323 37.781 38.487 -0.639 0.000 1.023 304 N HN 0.161 nan 8.380 nan 0.000 0.424 305 L N 1.076 122.285 121.223 -0.022 0.000 2.093 305 L HA -0.111 4.232 4.340 0.005 0.000 0.208 305 L C 2.046 178.923 176.870 0.011 0.000 1.085 305 L CA 1.053 55.916 54.840 0.038 0.000 0.755 305 L CB -0.258 41.849 42.059 0.080 0.000 0.904 305 L HN 0.205 nan 8.230 nan 0.000 0.435 306 E N -1.037 119.163 120.200 -0.001 0.000 2.107 306 E HA -0.181 4.172 4.350 0.005 0.000 0.191 306 E C 2.238 178.834 176.600 -0.007 0.000 0.982 306 E CA 1.289 57.689 56.400 0.000 0.000 0.809 306 E CB -0.061 29.642 29.700 0.004 0.000 0.756 306 E HN 0.512 nan 8.360 nan 0.000 0.459 307 C N 0.587 119.874 119.300 -0.022 0.000 2.485 307 C HA 0.024 4.487 4.460 0.005 0.000 0.278 307 C C 0.740 175.725 174.990 -0.010 0.000 1.356 307 C CA -0.033 58.973 59.018 -0.020 0.000 1.747 307 C CB -0.241 27.479 27.740 -0.034 0.000 2.001 307 C HN 0.324 nan 8.230 nan 0.000 0.501 308 D N -0.973 119.422 120.400 -0.008 0.000 2.319 308 D HA 0.213 4.856 4.640 0.005 0.000 0.237 308 D C -1.979 174.339 176.300 0.029 0.000 1.353 308 D CA -1.265 52.745 54.000 0.016 0.000 0.992 308 D CB 1.006 41.835 40.800 0.048 0.000 1.368 308 D HN -0.107 nan 8.370 nan 0.000 0.564 309 P HA -0.114 nan 4.420 nan 0.000 0.217 309 P C 0.722 178.047 177.300 0.042 0.000 1.148 309 P CA 0.940 64.056 63.100 0.027 0.000 0.828 309 P CB 0.234 31.941 31.700 0.011 0.000 0.783 310 R N -2.167 118.351 120.500 0.030 0.000 2.426 310 R HA 0.087 4.430 4.340 0.005 0.000 0.263 310 R C 1.775 178.072 176.300 -0.004 0.000 0.961 310 R CA -0.133 55.979 56.100 0.020 0.000 1.086 310 R CB -0.784 29.517 30.300 0.001 0.000 1.186 310 R HN 0.322 nan 8.270 nan 0.000 0.537 311 H N 0.316 119.311 119.070 -0.124 0.000 2.289 311 H HA -0.227 4.332 4.556 0.005 0.000 0.294 311 H C 0.950 176.044 175.328 -0.390 0.000 1.095 311 H CA 2.209 58.079 56.048 -0.296 0.000 1.256 311 H CB -0.034 29.457 29.762 -0.451 0.000 1.359 311 H HN 0.245 nan 8.280 nan 0.000 0.487 312 Y N -0.628 119.683 120.300 0.017 0.000 2.544 312 Y HA -0.032 4.521 4.550 0.005 0.000 0.286 312 Y C 2.094 177.887 175.900 -0.177 0.000 1.141 312 Y CA 0.361 58.394 58.100 -0.112 0.000 1.299 312 Y CB 0.323 38.727 38.460 -0.092 0.000 1.030 312 Y HN 0.319 nan 8.280 nan 0.000 0.543 313 Q N -0.547 119.244 119.800 -0.015 0.000 2.302 313 Q HA -0.028 4.315 4.340 0.005 0.000 0.202 313 Q C 1.687 177.662 176.000 -0.042 0.000 0.936 313 Q CA 0.930 56.723 55.803 -0.017 0.000 0.886 313 Q CB 0.208 28.964 28.738 0.029 0.000 0.986 313 Q HN 0.497 nan 8.270 nan 0.000 0.487 314 Q N -0.809 118.929 119.800 -0.104 0.000 2.396 314 Q HA 0.169 4.512 4.340 0.005 0.000 0.220 314 Q C 0.207 176.115 176.000 -0.153 0.000 0.900 314 Q CA 0.018 55.760 55.803 -0.102 0.000 0.925 314 Q CB 0.772 29.452 28.738 -0.096 0.000 1.065 314 Q HN 0.056 nan 8.270 nan 0.000 0.535 315 R N 1.247 121.578 120.500 -0.282 0.000 2.577 315 R HA 0.296 4.639 4.340 0.005 0.000 0.269 315 R C -0.126 176.067 176.300 -0.178 0.000 1.084 315 R CA 0.087 56.001 56.100 -0.309 0.000 1.163 315 R CB 0.469 30.389 30.300 -0.633 0.000 1.100 315 R HN -0.061 nan 8.270 nan 0.000 0.547 316 T N 2.872 117.358 114.554 -0.112 0.000 2.817 316 T HA 0.327 4.680 4.350 0.005 0.000 0.293 316 T C 0.351 175.060 174.700 0.014 0.000 0.964 316 T CA -0.307 61.777 62.100 -0.028 0.000 1.085 316 T CB 0.595 69.453 68.868 -0.017 0.000 0.921 316 T HN 0.104 nan 8.240 nan 0.000 0.502 317 M N 2.782 122.440 119.600 0.097 0.000 2.404 317 M HA 0.396 4.879 4.480 0.005 0.000 0.338 317 M C 0.096 176.560 176.300 0.273 0.000 1.150 317 M CA -0.547 54.889 55.300 0.227 0.000 1.016 317 M CB 1.568 34.316 32.600 0.247 0.000 1.672 317 M HN 0.463 nan 8.290 nan 0.000 0.448 318 T N 4.445 119.169 114.554 0.284 0.000 2.807 318 T HA 0.844 5.197 4.350 0.005 0.000 0.279 318 T C -0.800 174.058 174.700 0.263 0.000 0.993 318 T CA -0.342 61.821 62.100 0.105 0.000 0.970 318 T CB 0.791 69.689 68.868 0.050 0.000 0.950 318 T HN 0.526 nan 8.240 nan 0.000 0.441 319 F N -0.173 119.843 119.950 0.111 0.000 2.713 319 F HA 0.852 5.381 4.527 0.005 0.000 0.311 319 F C -0.829 174.988 175.800 0.028 0.000 1.141 319 F CA -1.881 56.161 58.000 0.071 0.000 0.939 319 F CB 0.645 39.697 39.000 0.087 0.000 1.325 319 F HN 0.621 nan 8.300 nan 0.000 0.453 320 A N 1.997 124.942 122.820 0.209 0.000 2.303 320 A HA 0.883 5.206 4.320 0.005 0.000 0.317 320 A C -1.211 176.486 177.584 0.188 0.000 1.149 320 A CA -0.708 51.394 52.037 0.108 0.000 0.822 320 A CB 0.904 19.934 19.000 0.050 0.000 1.131 320 A HN 0.807 nan 8.150 nan 0.000 0.493 321 L N 1.240 122.532 121.223 0.115 0.000 2.409 321 L HA 0.481 4.824 4.340 0.005 0.000 0.262 321 L C 0.089 176.992 176.870 0.056 0.000 0.992 321 L CA -0.908 54.002 54.840 0.116 0.000 0.817 321 L CB 2.174 44.318 42.059 0.142 0.000 1.350 321 L HN 0.834 nan 8.230 nan 0.000 0.411 322 R N 0.615 121.143 120.500 0.047 0.000 2.640 322 R HA 0.072 4.415 4.340 0.005 0.000 0.270 322 R C 1.095 177.407 176.300 0.020 0.000 1.024 322 R CA 0.520 56.635 56.100 0.025 0.000 1.085 322 R CB 0.578 30.891 30.300 0.022 0.000 0.963 322 R HN 0.824 nan 8.270 nan 0.000 0.426 323 A N 2.657 125.483 122.820 0.009 0.000 1.978 323 A HA -0.219 4.104 4.320 0.005 0.000 0.220 323 A C 1.345 178.932 177.584 0.005 0.000 1.170 323 A CA 1.961 54.000 52.037 0.004 0.000 0.636 323 A CB -0.383 18.616 19.000 -0.001 0.000 0.810 323 A HN 0.899 nan 8.150 nan 0.000 0.448 324 D N -0.526 119.878 120.400 0.007 0.000 2.340 324 D HA -0.006 4.637 4.640 0.005 0.000 0.220 324 D C 0.200 176.509 176.300 0.015 0.000 1.039 324 D CA -0.018 53.986 54.000 0.008 0.000 0.866 324 D CB -0.478 40.325 40.800 0.005 0.000 0.913 324 D HN 0.258 nan 8.370 nan 0.000 0.523 325 D N 1.250 121.663 120.400 0.022 0.000 2.487 325 D HA -0.010 4.633 4.640 0.005 0.000 0.243 325 D C -1.410 174.898 176.300 0.013 0.000 1.154 325 D CA -1.420 52.601 54.000 0.036 0.000 0.876 325 D CB 1.655 42.486 40.800 0.052 0.000 1.161 325 D HN -0.043 nan 8.370 nan 0.000 0.478 326 P HA -0.115 nan 4.420 nan 0.000 0.220 326 P C 1.492 178.689 177.300 -0.172 0.000 1.148 326 P CA 0.242 63.326 63.100 -0.027 0.000 0.803 326 P CB 0.206 31.946 31.700 0.066 0.000 0.782 327 L N -0.655 120.424 121.223 -0.240 0.000 2.093 327 L HA -0.098 4.245 4.340 0.005 0.000 0.208 327 L C 2.094 178.898 176.870 -0.109 0.000 1.085 327 L CA 1.610 56.255 54.840 -0.326 0.000 0.755 327 L CB -1.517 40.451 42.059 -0.152 0.000 0.904 327 L HN -0.125 nan 8.230 nan 0.000 0.435 328 L N -0.317 120.885 121.223 -0.035 0.000 2.046 328 L HA -0.195 4.148 4.340 0.005 0.000 0.208 328 L C 2.547 179.398 176.870 -0.031 0.000 1.077 328 L CA 2.000 56.833 54.840 -0.011 0.000 0.747 328 L CB -0.727 41.335 42.059 0.004 0.000 0.896 328 L HN 0.265 nan 8.230 nan 0.000 0.432 329 K N -0.437 119.940 120.400 -0.039 0.000 2.063 329 K HA -0.143 4.180 4.320 0.005 0.000 0.208 329 K C 2.001 178.576 176.600 -0.041 0.000 1.048 329 K CA 1.830 58.096 56.287 -0.034 0.000 0.928 329 K CB -0.448 32.035 32.500 -0.028 0.000 0.713 329 K HN 0.404 nan 8.250 nan 0.000 0.442 330 L N 0.075 121.257 121.223 -0.068 0.000 2.083 330 L HA -0.169 4.174 4.340 0.005 0.000 0.209 330 L C 2.257 179.106 176.870 -0.036 0.000 1.083 330 L CA 1.066 55.868 54.840 -0.063 0.000 0.752 330 L CB -0.338 41.651 42.059 -0.116 0.000 0.899 330 L HN 0.184 nan 8.230 nan 0.000 0.433 331 L N -1.116 120.090 121.223 -0.029 0.000 2.109 331 L HA -0.178 4.165 4.340 0.005 0.000 0.207 331 L C 2.641 179.503 176.870 -0.014 0.000 1.086 331 L CA 1.024 55.861 54.840 -0.005 0.000 0.760 331 L CB -0.354 41.714 42.059 0.014 0.000 0.910 331 L HN 0.279 nan 8.230 nan 0.000 0.437 332 Q N -0.112 119.675 119.800 -0.022 0.000 2.084 332 Q HA -0.231 4.112 4.340 0.005 0.000 0.202 332 Q C 2.085 178.076 176.000 -0.016 0.000 0.978 332 Q CA 1.576 57.366 55.803 -0.022 0.000 0.844 332 Q CB -0.037 28.687 28.738 -0.024 0.000 0.898 332 Q HN 0.510 nan 8.270 nan 0.000 0.426 333 E N 0.305 120.496 120.200 -0.016 0.000 2.110 333 E HA -0.166 4.187 4.350 0.005 0.000 0.193 333 E C 1.879 178.474 176.600 -0.008 0.000 0.988 333 E CA 0.947 57.340 56.400 -0.012 0.000 0.804 333 E CB -0.091 29.602 29.700 -0.012 0.000 0.745 333 E HN 0.347 nan 8.360 nan 0.000 0.458 334 A N 0.836 123.652 122.820 -0.007 0.000 2.014 334 A HA -0.169 4.154 4.320 0.005 0.000 0.218 334 A C 1.912 179.495 177.584 -0.002 0.000 1.163 334 A CA 1.005 53.041 52.037 -0.002 0.000 0.652 334 A CB -0.145 18.856 19.000 0.003 0.000 0.808 334 A HN 0.148 nan 8.150 nan 0.000 0.449 335 Q N -0.715 119.082 119.800 -0.005 0.000 2.389 335 Q HA 0.003 4.346 4.340 0.005 0.000 0.204 335 Q C 0.787 176.782 176.000 -0.008 0.000 0.944 335 Q CA 0.719 56.518 55.803 -0.007 0.000 0.908 335 Q CB 0.158 28.889 28.738 -0.012 0.000 1.002 335 Q HN 0.938 nan 8.270 nan 0.000 0.493 336 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 336 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 336 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 336 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481