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 1l1o_1_E DATA FIRST_RESID 44 DATA SEQUENCE QHIVPCTISQ LLSATLVDEV FRIGNVEISQ VTIVGIIRHA EKAPTNIVYK DATA SEQUENCE IDDMTAAPMD VRQWVDTDXX XXXNTVVPPE TYVKVAGHLR SFQNKKSLVA DATA SEQUENCE FKIMPLEDMN EFTTHILEVI NAHMVLSK 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.129 176.000 0.215 0.000 1.003 44 Q CA 0.000 55.886 55.803 0.138 0.000 1.022 44 Q CB 0.000 28.806 28.738 0.113 0.000 1.108 45 H N 1.892 120.984 119.070 0.036 0.000 3.167 45 H HA 0.245 4.802 4.556 0.000 0.000 0.306 45 H C -0.937 174.407 175.328 0.026 0.000 0.965 45 H CA 0.490 56.553 56.048 0.026 0.000 1.408 45 H CB 0.044 29.814 29.762 0.013 0.000 1.406 45 H HN 0.576 nan 8.280 nan 0.000 0.576 46 I N 5.111 125.634 120.570 -0.077 0.000 2.389 46 I HA 0.221 4.392 4.170 0.000 0.000 0.288 46 I C -0.943 175.065 176.117 -0.181 0.000 0.999 46 I CA -1.054 60.148 61.300 -0.164 0.000 1.129 46 I CB 1.192 39.154 38.000 -0.063 0.000 1.288 46 I HN 0.397 nan 8.210 nan 0.000 0.444 47 V N 10.230 130.001 119.914 -0.238 0.000 2.368 47 V HA 0.311 4.431 4.120 0.000 0.000 0.266 47 V C -1.982 174.066 176.094 -0.076 0.000 1.045 47 V CA -1.404 60.779 62.300 -0.194 0.000 0.899 47 V CB 1.091 32.776 31.823 -0.229 0.000 1.006 47 V HN 0.608 nan 8.190 nan 0.000 0.470 48 P HA 0.302 nan 4.420 nan 0.000 0.282 48 P C -0.677 176.695 177.300 0.121 0.000 1.262 48 P CA -0.034 63.111 63.100 0.076 0.000 0.773 48 P CB 1.059 32.724 31.700 -0.058 0.000 0.879 49 C N 2.154 121.581 119.300 0.212 0.000 3.157 49 C HA 0.809 5.269 4.460 0.000 0.000 0.368 49 C C 0.509 175.600 174.990 0.168 0.000 1.623 49 C CA -0.298 58.844 59.018 0.206 0.000 1.530 49 C CB 1.800 29.632 27.740 0.153 0.000 2.152 49 C HN 0.642 nan 8.230 nan 0.000 0.456 50 T N -1.938 112.655 114.554 0.065 0.000 2.908 50 T HA 0.585 4.935 4.350 0.000 0.000 0.290 50 T C 0.642 175.358 174.700 0.026 0.000 1.034 50 T CA -0.514 61.622 62.100 0.060 0.000 1.010 50 T CB 0.785 69.660 68.868 0.012 0.000 1.068 50 T HN 0.462 nan 8.240 nan 0.000 0.481 51 I N 1.676 122.264 120.570 0.029 0.000 2.208 51 I HA -0.238 3.932 4.170 0.000 0.000 0.245 51 I C 2.919 179.034 176.117 -0.002 0.000 1.097 51 I CA 1.968 63.273 61.300 0.008 0.000 1.363 51 I CB -0.376 37.630 38.000 0.010 0.000 1.051 51 I HN 0.913 nan 8.210 nan 0.000 0.413 52 S N 0.101 115.800 115.700 -0.001 0.000 2.400 52 S HA -0.301 4.169 4.470 0.000 0.000 0.232 52 S C 1.903 176.488 174.600 -0.025 0.000 1.025 52 S CA 1.261 59.455 58.200 -0.010 0.000 0.993 52 S CB -0.583 62.611 63.200 -0.010 0.000 0.808 52 S HN 0.529 nan 8.310 nan 0.000 0.478 53 Q N 0.511 120.285 119.800 -0.044 0.000 2.230 53 Q HA 0.148 4.488 4.340 0.000 0.000 0.202 53 Q C 2.079 178.063 176.000 -0.026 0.000 0.963 53 Q CA 1.094 56.857 55.803 -0.066 0.000 0.866 53 Q CB -0.293 28.358 28.738 -0.145 0.000 0.931 53 Q HN 0.604 nan 8.270 nan 0.000 0.452 54 L N -0.261 120.949 121.223 -0.021 0.000 2.013 54 L HA -0.125 4.216 4.340 0.000 0.000 0.204 54 L C 2.123 178.989 176.870 -0.008 0.000 1.081 54 L CA 0.647 55.471 54.840 -0.027 0.000 0.751 54 L CB -0.656 41.373 42.059 -0.049 0.000 0.901 54 L HN 0.214 nan 8.230 nan 0.000 0.440 55 L N 0.297 121.516 121.223 -0.006 0.000 2.198 55 L HA -0.310 4.031 4.340 0.000 0.000 0.218 55 L C 2.726 179.609 176.870 0.021 0.000 1.084 55 L CA 1.818 56.663 54.840 0.008 0.000 0.779 55 L CB -1.113 40.950 42.059 0.006 0.000 0.890 55 L HN 0.506 nan 8.230 nan 0.000 0.439 56 S N -0.311 115.399 115.700 0.017 0.000 2.388 56 S HA 0.138 4.608 4.470 0.000 0.000 0.223 56 S C 1.333 175.964 174.600 0.051 0.000 1.034 56 S CA 0.194 58.409 58.200 0.025 0.000 0.963 56 S CB -0.451 62.754 63.200 0.008 0.000 0.827 56 S HN 0.352 nan 8.310 nan 0.000 0.481 57 A N 2.677 125.536 122.820 0.066 0.000 2.632 57 A HA 0.322 4.643 4.320 0.000 0.000 0.231 57 A C 0.769 178.452 177.584 0.165 0.000 1.027 57 A CA 0.785 52.898 52.037 0.126 0.000 0.759 57 A CB -0.546 18.548 19.000 0.157 0.000 0.939 57 A HN 0.767 nan 8.150 nan 0.000 0.505 58 T N -0.144 114.505 114.554 0.158 0.000 2.895 58 T HA 0.580 4.930 4.350 0.000 0.000 0.283 58 T C 0.554 175.316 174.700 0.103 0.000 1.014 58 T CA -0.148 62.019 62.100 0.111 0.000 1.037 58 T CB 1.191 70.093 68.868 0.057 0.000 1.006 58 T HN 1.241 nan 8.240 nan 0.000 0.468 59 L N -0.032 121.181 121.223 -0.017 0.000 2.906 59 L HA 0.521 4.861 4.340 0.000 0.000 0.255 59 L C 0.146 176.883 176.870 -0.221 0.000 1.166 59 L CA -0.845 53.820 54.840 -0.292 0.000 0.977 59 L CB -0.204 41.574 42.059 -0.468 0.000 1.313 59 L HN 0.376 nan 8.230 nan 0.000 0.549 60 V N 2.561 122.415 119.914 -0.100 0.000 3.549 60 V HA -0.165 3.956 4.120 0.000 0.000 0.300 60 V C 1.249 177.290 176.094 -0.089 0.000 1.154 60 V CA 0.955 63.210 62.300 -0.075 0.000 1.268 60 V CB -0.007 31.794 31.823 -0.036 0.000 1.054 60 V HN 0.879 nan 8.190 nan 0.000 0.501 61 D N -0.676 119.686 120.400 -0.064 0.000 2.882 61 D HA -0.263 4.377 4.640 0.000 0.000 0.229 61 D C 0.113 176.368 176.300 -0.074 0.000 1.167 61 D CA 0.986 54.954 54.000 -0.053 0.000 0.759 61 D CB -1.511 39.269 40.800 -0.033 0.000 1.088 61 D HN 0.897 nan 8.370 nan 0.000 0.425 62 E N -1.510 118.624 120.200 -0.111 0.000 2.596 62 E HA -0.008 4.342 4.350 0.000 0.000 0.154 62 E C -0.553 175.962 176.600 -0.143 0.000 1.849 62 E CA 1.076 57.395 56.400 -0.135 0.000 0.629 62 E CB -0.822 28.836 29.700 -0.070 0.000 1.066 62 E HN 0.577 nan 8.360 nan 0.000 0.334 63 V N 1.193 120.945 119.914 -0.269 0.000 3.143 63 V HA 0.380 4.501 4.120 0.000 0.000 0.264 63 V C -1.423 174.466 176.094 -0.343 0.000 1.874 63 V CA -0.943 61.248 62.300 -0.182 0.000 0.968 63 V CB 1.234 33.031 31.823 -0.042 0.000 1.351 63 V HN 0.309 nan 8.190 nan 0.000 0.459 64 F N 2.276 122.266 119.950 0.066 0.000 2.493 64 F HA 0.744 5.271 4.527 0.000 0.000 0.329 64 F C 0.369 176.208 175.800 0.065 0.000 1.126 64 F CA -0.493 57.547 58.000 0.065 0.000 0.937 64 F CB 1.993 41.038 39.000 0.075 0.000 1.146 64 F HN 0.164 nan 8.300 nan 0.000 0.442 65 R N 5.064 125.716 120.500 0.253 0.000 2.468 65 R HA 0.527 4.868 4.340 0.000 0.000 0.302 65 R C -1.272 175.116 176.300 0.146 0.000 1.041 65 R CA -0.616 55.585 56.100 0.168 0.000 0.899 65 R CB 1.842 32.205 30.300 0.105 0.000 1.167 65 R HN 0.587 nan 8.270 nan 0.000 0.483 66 I N 2.460 123.115 120.570 0.142 0.000 2.342 66 I HA 0.345 4.516 4.170 0.000 0.000 0.291 66 I C 1.312 177.487 176.117 0.097 0.000 1.010 66 I CA 0.032 61.393 61.300 0.102 0.000 1.308 66 I CB 1.117 39.172 38.000 0.091 0.000 1.400 66 I HN 0.874 nan 8.210 nan 0.000 0.488 67 G N 5.912 114.750 108.800 0.062 0.000 2.596 67 G HA2 -0.361 3.599 3.960 0.000 0.000 0.304 67 G HA3 -0.361 3.599 3.960 0.000 0.000 0.304 67 G C 0.538 175.477 174.900 0.067 0.000 1.189 67 G CA 0.639 45.773 45.100 0.058 0.000 0.986 67 G HN 0.925 nan 8.290 nan 0.000 0.548 68 N N 0.131 118.874 118.700 0.072 0.000 2.200 68 N HA 0.240 4.980 4.740 0.000 0.000 0.224 68 N C 0.180 175.738 175.510 0.080 0.000 1.179 68 N CA 0.689 53.778 53.050 0.065 0.000 0.877 68 N CB 0.717 39.234 38.487 0.049 0.000 1.072 68 N HN 0.634 nan 8.380 nan 0.000 0.519 69 V N 1.476 121.452 119.914 0.104 0.000 2.461 69 V HA 0.173 4.293 4.120 0.000 0.000 0.275 69 V C 0.427 176.600 176.094 0.131 0.000 1.047 69 V CA -0.596 61.772 62.300 0.113 0.000 0.955 69 V CB 1.168 33.068 31.823 0.128 0.000 0.988 69 V HN 0.248 nan 8.190 nan 0.000 0.471 70 E N 5.149 125.430 120.200 0.135 0.000 2.200 70 E HA 0.499 4.849 4.350 0.000 0.000 0.283 70 E C -0.714 175.993 176.600 0.179 0.000 1.015 70 E CA -0.605 55.894 56.400 0.164 0.000 0.819 70 E CB 1.077 30.865 29.700 0.147 0.000 1.081 70 E HN 0.732 nan 8.360 nan 0.000 0.397 71 I N 1.744 122.426 120.570 0.187 0.000 2.441 71 I HA 0.403 4.573 4.170 0.000 0.000 0.295 71 I C 0.500 176.707 176.117 0.149 0.000 0.994 71 I CA -0.544 60.824 61.300 0.114 0.000 1.144 71 I CB 1.992 40.026 38.000 0.058 0.000 1.314 71 I HN 0.476 nan 8.210 nan 0.000 0.445 72 S N 4.462 120.222 115.700 0.100 0.000 2.755 72 S HA 0.284 4.755 4.470 0.000 0.000 0.165 72 S C 0.526 175.190 174.600 0.108 0.000 0.723 72 S CA -0.375 57.914 58.200 0.149 0.000 0.867 72 S CB -0.496 62.815 63.200 0.185 0.000 0.740 72 S HN 0.794 nan 8.310 nan 0.000 0.568 73 Q N 1.148 120.980 119.800 0.053 0.000 2.317 73 Q HA 0.659 4.999 4.340 0.000 0.000 0.229 73 Q C -0.365 175.564 176.000 -0.117 0.000 0.984 73 Q CA -0.782 55.007 55.803 -0.023 0.000 0.911 73 Q CB 1.359 30.095 28.738 -0.004 0.000 1.217 73 Q HN 0.651 nan 8.270 nan 0.000 0.501 74 V N -3.194 116.616 119.914 -0.174 0.000 3.258 74 V HA 0.786 4.906 4.120 0.000 0.000 0.299 74 V C -0.934 175.081 176.094 -0.131 0.000 1.376 74 V CA -0.859 61.366 62.300 -0.126 0.000 1.063 74 V CB 1.840 33.611 31.823 -0.087 0.000 1.103 74 V HN 1.008 nan 8.190 nan 0.000 0.451 75 T N 0.098 114.629 114.554 -0.039 0.000 2.896 75 T HA 0.911 5.261 4.350 0.000 0.000 0.297 75 T C -0.633 174.069 174.700 0.003 0.000 1.108 75 T CA -0.266 61.810 62.100 -0.040 0.000 1.004 75 T CB 1.860 70.743 68.868 0.024 0.000 1.159 75 T HN 2.111 nan 8.240 nan 0.000 0.499 76 I N -1.570 118.898 120.570 -0.169 0.000 2.787 76 I HA 0.795 4.965 4.170 0.000 0.000 0.294 76 I C -1.787 174.103 176.117 -0.379 0.000 1.365 76 I CA -1.408 59.775 61.300 -0.196 0.000 1.029 76 I CB 1.939 39.916 38.000 -0.039 0.000 1.313 76 I HN 0.509 nan 8.210 nan 0.000 0.431 77 V N 3.488 123.144 119.914 -0.429 0.000 2.769 77 V HA 1.036 5.156 4.120 0.000 0.000 0.312 77 V C 0.501 176.637 176.094 0.070 0.000 1.058 77 V CA 0.086 62.296 62.300 -0.151 0.000 0.952 77 V CB 1.502 33.300 31.823 -0.042 0.000 1.019 77 V HN 1.183 nan 8.190 nan 0.000 0.445 78 G N 2.032 110.880 108.800 0.081 0.000 2.466 78 G HA2 0.529 4.490 3.960 0.000 0.000 0.291 78 G HA3 0.529 4.490 3.960 0.000 0.000 0.291 78 G C -1.931 172.779 174.900 -0.317 0.000 1.460 78 G CA -0.600 44.494 45.100 -0.011 0.000 0.791 78 G HN 0.681 nan 8.290 nan 0.000 0.505 79 I N 0.204 120.416 120.570 -0.596 0.000 2.498 79 I HA 0.555 4.725 4.170 0.000 0.000 0.301 79 I C -0.151 175.738 176.117 -0.379 0.000 0.984 79 I CA -1.320 59.485 61.300 -0.824 0.000 1.204 79 I CB 1.330 38.646 38.000 -1.139 0.000 1.362 79 I HN 0.376 nan 8.210 nan 0.000 0.471 80 I N 7.493 127.877 120.570 -0.310 0.000 2.379 80 I HA 0.149 4.319 4.170 0.000 0.000 0.290 80 I C 0.956 177.014 176.117 -0.098 0.000 1.063 80 I CA -0.178 61.022 61.300 -0.167 0.000 1.351 80 I CB 0.487 38.388 38.000 -0.165 0.000 1.410 80 I HN 0.627 nan 8.210 nan 0.000 0.505 81 R N 3.622 124.103 120.500 -0.031 0.000 2.175 81 R HA 0.204 4.544 4.340 0.000 0.000 0.202 81 R C 0.400 176.726 176.300 0.044 0.000 1.018 81 R CA 0.642 56.737 56.100 -0.008 0.000 1.029 81 R CB -0.014 30.291 30.300 0.008 0.000 0.959 81 R HN 0.537 nan 8.270 nan 0.000 0.480 82 H N -1.131 117.955 119.070 0.027 0.000 3.012 82 H HA 0.643 5.200 4.556 0.000 0.000 0.367 82 H C -1.674 173.710 175.328 0.094 0.000 1.211 82 H CA -0.902 55.170 56.048 0.039 0.000 1.139 82 H CB 2.385 32.158 29.762 0.020 0.000 1.838 82 H HN 0.084 nan 8.280 nan 0.000 0.550 83 A N 3.022 126.092 122.820 0.417 0.000 2.465 83 A HA 0.510 4.830 4.320 0.000 0.000 0.292 83 A C -1.204 176.434 177.584 0.089 0.000 1.041 83 A CA -0.666 51.468 52.037 0.162 0.000 0.718 83 A CB 1.485 20.592 19.000 0.177 0.000 1.266 83 A HN 0.653 nan 8.150 nan 0.000 0.403 84 E N 1.767 121.913 120.200 -0.090 0.000 2.224 84 E HA 0.323 4.674 4.350 0.000 0.000 0.265 84 E C -1.056 175.457 176.600 -0.145 0.000 0.878 84 E CA -0.785 55.568 56.400 -0.079 0.000 0.759 84 E CB 2.245 31.886 29.700 -0.098 0.000 1.164 84 E HN 0.591 nan 8.360 nan 0.000 0.414 85 K N 1.816 122.156 120.400 -0.100 0.000 2.276 85 K HA 0.548 4.868 4.320 0.000 0.000 0.285 85 K C -0.319 176.239 176.600 -0.070 0.000 1.062 85 K CA -0.292 55.934 56.287 -0.101 0.000 0.918 85 K CB 1.416 33.875 32.500 -0.067 0.000 1.055 85 K HN 0.418 nan 8.250 nan 0.000 0.477 86 A N 3.997 126.777 122.820 -0.067 0.000 2.889 86 A HA 0.554 4.874 4.320 0.000 0.000 0.235 86 A C -1.729 175.841 177.584 -0.023 0.000 1.307 86 A CA -0.841 51.172 52.037 -0.040 0.000 0.917 86 A CB 0.146 19.125 19.000 -0.036 0.000 1.546 86 A HN 0.634 nan 8.150 nan 0.000 0.472 87 P HA 0.098 nan 4.420 nan 0.000 0.260 87 P C 0.780 178.103 177.300 0.038 0.000 1.222 87 P CA 1.421 64.526 63.100 0.008 0.000 0.843 87 P CB 0.815 32.521 31.700 0.010 0.000 1.159 88 T N -0.775 113.816 114.554 0.062 0.000 2.990 88 T HA 0.154 4.504 4.350 0.000 0.000 0.250 88 T C 0.218 175.056 174.700 0.230 0.000 1.041 88 T CA 0.196 62.386 62.100 0.149 0.000 1.010 88 T CB -0.364 68.575 68.868 0.118 0.000 1.003 88 T HN 0.267 nan 8.240 nan 0.000 0.499 89 N N -0.090 118.673 118.700 0.106 0.000 3.521 89 N HA 0.238 4.978 4.740 0.000 0.000 0.228 89 N C -1.479 174.020 175.510 -0.019 0.000 1.328 89 N CA -0.849 52.255 53.050 0.089 0.000 0.907 89 N CB 0.087 38.685 38.487 0.185 0.000 1.487 89 N HN 0.094 nan 8.380 nan 0.000 0.503 90 I N -0.051 120.474 120.570 -0.075 0.000 2.834 90 I HA 0.542 4.712 4.170 0.000 0.000 0.305 90 I C -0.300 175.687 176.117 -0.217 0.000 1.008 90 I CA -1.260 59.907 61.300 -0.221 0.000 1.273 90 I CB 1.474 39.217 38.000 -0.430 0.000 1.432 90 I HN 0.296 nan 8.210 nan 0.000 0.557 91 V N 4.780 124.514 119.914 -0.301 0.000 2.462 91 V HA 0.311 4.432 4.120 0.000 0.000 0.288 91 V C -1.128 174.868 176.094 -0.164 0.000 1.020 91 V CA -0.430 61.770 62.300 -0.168 0.000 0.857 91 V CB 1.292 33.057 31.823 -0.097 0.000 1.013 91 V HN 0.424 nan 8.190 nan 0.000 0.431 92 Y N 2.987 123.283 120.300 -0.007 0.000 2.361 92 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 92 Y C 0.525 176.419 175.900 -0.009 0.000 1.101 92 Y CA -0.769 57.331 58.100 0.001 0.000 1.137 92 Y CB 1.644 40.101 38.460 -0.006 0.000 1.207 92 Y HN 0.371 nan 8.280 nan 0.000 0.463 93 K N 4.019 124.527 120.400 0.181 0.000 2.263 93 K HA 0.512 4.832 4.320 0.000 0.000 0.272 93 K C -1.166 175.469 176.600 0.059 0.000 1.033 93 K CA -0.174 56.169 56.287 0.093 0.000 0.884 93 K CB 0.784 33.335 32.500 0.086 0.000 1.107 93 K HN 0.557 nan 8.250 nan 0.000 0.460 94 I N 2.063 122.642 120.570 0.016 0.000 2.378 94 I HA 0.193 4.364 4.170 0.000 0.000 0.291 94 I C -0.428 175.663 176.117 -0.043 0.000 0.992 94 I CA -0.833 60.442 61.300 -0.042 0.000 1.154 94 I CB 1.655 39.615 38.000 -0.067 0.000 1.315 94 I HN 0.476 nan 8.210 nan 0.000 0.448 95 D N 4.695 125.050 120.400 -0.074 0.000 2.192 95 D HA 0.229 4.870 4.640 0.000 0.000 0.246 95 D C -0.178 176.100 176.300 -0.038 0.000 1.042 95 D CA -0.228 53.742 54.000 -0.050 0.000 0.847 95 D CB 1.589 42.353 40.800 -0.060 0.000 1.186 95 D HN 0.629 nan 8.370 nan 0.000 0.461 96 D N 2.885 123.301 120.400 0.026 0.000 2.540 96 D HA 0.067 4.707 4.640 0.000 0.000 0.229 96 D C 1.045 177.414 176.300 0.114 0.000 1.250 96 D CA -0.171 53.891 54.000 0.104 0.000 0.817 96 D CB -0.147 40.728 40.800 0.125 0.000 1.060 96 D HN 0.417 nan 8.370 nan 0.000 0.508 97 M N -0.278 119.361 119.600 0.066 0.000 2.868 97 M HA -0.290 4.190 4.480 0.000 0.000 0.169 97 M C 1.367 177.699 176.300 0.052 0.000 0.664 97 M CA 1.956 57.292 55.300 0.061 0.000 0.646 97 M CB -1.776 30.875 32.600 0.085 0.000 2.344 97 M HN 0.323 nan 8.290 nan 0.000 0.274 98 T N -2.374 112.213 114.554 0.055 0.000 2.915 98 T HA 0.451 4.801 4.350 0.000 0.000 0.269 98 T C 0.769 175.482 174.700 0.022 0.000 1.071 98 T CA 1.152 63.273 62.100 0.037 0.000 1.132 98 T CB 0.005 68.893 68.868 0.032 0.000 0.878 98 T HN 0.887 nan 8.240 nan 0.000 0.479 99 A N 0.570 123.403 122.820 0.021 0.000 3.136 99 A HA 0.855 5.175 4.320 0.000 0.000 0.299 99 A C -0.621 176.971 177.584 0.013 0.000 1.197 99 A CA -0.562 51.483 52.037 0.014 0.000 0.640 99 A CB 0.280 19.286 19.000 0.009 0.000 1.440 99 A HN 0.786 nan 8.150 nan 0.000 0.614 100 A N 0.878 123.704 122.820 0.010 0.000 2.388 100 A HA 0.638 4.958 4.320 0.000 0.000 0.257 100 A C -2.452 175.136 177.584 0.008 0.000 1.095 100 A CA -1.207 50.836 52.037 0.009 0.000 0.791 100 A CB -0.744 18.262 19.000 0.009 0.000 1.029 100 A HN 0.437 nan 8.150 nan 0.000 0.489 101 P HA 0.145 nan 4.420 nan 0.000 0.264 101 P C -0.220 177.084 177.300 0.007 0.000 1.193 101 P CA 0.291 63.394 63.100 0.004 0.000 0.763 101 P CB 0.323 32.025 31.700 0.003 0.000 0.810 102 M N 1.908 121.509 119.600 0.003 0.000 2.359 102 M HA 0.405 4.886 4.480 0.000 0.000 0.322 102 M C -0.688 175.617 176.300 0.008 0.000 1.166 102 M CA -0.268 55.034 55.300 0.003 0.000 1.067 102 M CB 0.991 33.588 32.600 -0.006 0.000 1.523 102 M HN 0.044 nan 8.290 nan 0.000 0.467 103 D N 2.905 123.311 120.400 0.011 0.000 2.308 103 D HA 0.394 5.034 4.640 0.000 0.000 0.251 103 D C -0.803 175.511 176.300 0.022 0.000 1.127 103 D CA -0.074 53.938 54.000 0.020 0.000 0.876 103 D CB 1.609 42.418 40.800 0.015 0.000 1.176 103 D HN 0.451 nan 8.370 nan 0.000 0.446 104 V N 3.340 123.287 119.914 0.055 0.000 2.540 104 V HA 0.425 4.545 4.120 0.000 0.000 0.302 104 V C 0.203 176.363 176.094 0.111 0.000 1.035 104 V CA -0.894 61.446 62.300 0.068 0.000 0.873 104 V CB 1.959 33.828 31.823 0.077 0.000 0.992 104 V HN 0.324 nan 8.190 nan 0.000 0.428 105 R N 3.447 123.995 120.500 0.080 0.000 2.437 105 R HA 0.593 4.934 4.340 0.000 0.000 0.310 105 R C -0.863 175.513 176.300 0.127 0.000 0.955 105 R CA -0.594 55.554 56.100 0.081 0.000 0.851 105 R CB 2.524 32.850 30.300 0.044 0.000 1.161 105 R HN 0.785 nan 8.270 nan 0.000 0.446 106 Q N 2.739 122.622 119.800 0.139 0.000 2.330 106 Q HA 0.180 4.521 4.340 0.000 0.000 0.269 106 Q C -1.468 174.633 176.000 0.168 0.000 1.022 106 Q CA -0.873 55.034 55.803 0.174 0.000 0.796 106 Q CB 1.575 30.425 28.738 0.187 0.000 1.271 106 Q HN 0.619 nan 8.270 nan 0.000 0.450 107 W N 6.330 127.652 121.300 0.037 0.000 2.481 107 W HA 0.424 5.084 4.660 0.000 0.000 0.320 107 W C -1.547 174.980 176.519 0.014 0.000 1.209 107 W CA -0.518 56.835 57.345 0.013 0.000 1.400 107 W CB 0.440 29.907 29.460 0.012 0.000 1.361 107 W HN 0.371 nan 8.180 nan 0.000 0.456 108 V N 8.076 127.784 119.914 -0.343 0.000 2.532 108 V HA 0.351 4.471 4.120 0.000 0.000 0.295 108 V C -0.357 175.409 176.094 -0.547 0.000 1.041 108 V CA -0.459 61.577 62.300 -0.439 0.000 0.926 108 V CB 1.296 33.003 31.823 -0.193 0.000 0.992 108 V HN 0.494 nan 8.190 nan 0.000 0.457 109 D N 2.912 122.985 120.400 -0.544 0.000 2.312 109 D HA 0.635 5.275 4.640 0.000 0.000 0.248 109 D C -0.199 176.014 176.300 -0.146 0.000 1.086 109 D CA 0.211 54.010 54.000 -0.335 0.000 0.948 109 D CB 1.544 42.144 40.800 -0.333 0.000 1.162 109 D HN 0.764 nan 8.370 nan 0.000 0.446 110 T N -0.983 113.534 114.554 -0.061 0.000 3.523 110 T HA 0.223 4.573 4.350 0.000 0.000 0.265 110 T C -0.845 173.852 174.700 -0.006 0.000 0.986 110 T CA -1.026 61.054 62.100 -0.033 0.000 1.616 110 T CB 0.067 68.921 68.868 -0.022 0.000 0.803 110 T HN 0.357 nan 8.240 nan 0.000 0.603 118 T N -0.144 114.402 114.554 -0.014 0.000 2.848 118 T HA 0.450 4.801 4.350 0.000 0.000 0.283 118 T C 0.425 175.146 174.700 0.034 0.000 0.919 118 T CA -0.333 61.771 62.100 0.007 0.000 1.071 118 T CB 0.117 68.988 68.868 0.006 0.000 0.912 118 T HN -0.131 nan 8.240 nan 0.000 0.570 119 V N 3.942 123.884 119.914 0.046 0.000 2.785 119 V HA 0.233 4.354 4.120 0.000 0.000 0.300 119 V C 0.758 176.961 176.094 0.182 0.000 1.062 119 V CA -1.000 61.370 62.300 0.117 0.000 1.029 119 V CB 1.536 33.389 31.823 0.050 0.000 1.024 119 V HN 0.748 nan 8.190 nan 0.000 0.477 120 V N 5.969 126.083 119.914 0.333 0.000 2.439 120 V HA 0.168 4.288 4.120 0.000 0.000 0.271 120 V C -1.977 174.198 176.094 0.135 0.000 1.040 120 V CA -1.258 61.121 62.300 0.132 0.000 1.002 120 V CB 0.706 32.475 31.823 -0.089 0.000 1.000 120 V HN 0.822 nan 8.190 nan 0.000 0.477 121 P HA 0.143 nan 4.420 nan 0.000 0.267 121 P C -2.565 174.744 177.300 0.015 0.000 1.201 121 P CA -0.803 62.320 63.100 0.039 0.000 0.775 121 P CB -0.107 31.599 31.700 0.011 0.000 0.854 122 P HA 0.054 nan 4.420 nan 0.000 0.272 122 P C -0.250 177.015 177.300 -0.058 0.000 1.230 122 P CA 0.436 63.521 63.100 -0.025 0.000 0.788 122 P CB 0.184 31.861 31.700 -0.039 0.000 0.949 123 E N -2.371 117.773 120.200 -0.094 0.000 2.694 123 E HA -0.160 4.190 4.350 0.000 0.000 0.272 123 E C -0.009 176.523 176.600 -0.113 0.000 1.040 123 E CA 1.216 57.549 56.400 -0.113 0.000 0.809 123 E CB -2.459 27.198 29.700 -0.071 0.000 1.389 123 E HN 0.619 nan 8.360 nan 0.000 0.413 124 T N -2.473 111.998 114.554 -0.139 0.000 2.887 124 T HA 0.600 4.950 4.350 0.000 0.000 0.288 124 T C -0.433 174.160 174.700 -0.179 0.000 1.021 124 T CA -0.666 61.377 62.100 -0.095 0.000 1.000 124 T CB 1.445 70.281 68.868 -0.053 0.000 1.034 124 T HN 0.085 nan 8.240 nan 0.000 0.467 125 Y N 2.295 122.529 120.300 -0.111 0.000 2.336 125 Y HA 0.505 5.055 4.550 0.000 0.000 0.335 125 Y C 0.513 176.351 175.900 -0.104 0.000 1.046 125 Y CA -0.063 57.964 58.100 -0.122 0.000 1.198 125 Y CB 1.229 39.602 38.460 -0.144 0.000 1.182 125 Y HN 0.739 nan 8.280 nan 0.000 0.502 126 V N 1.945 121.851 119.914 -0.013 0.000 2.876 126 V HA 0.620 4.740 4.120 0.000 0.000 0.312 126 V C -0.910 175.158 176.094 -0.044 0.000 1.085 126 V CA -1.408 60.864 62.300 -0.047 0.000 0.945 126 V CB 1.880 33.607 31.823 -0.159 0.000 1.017 126 V HN 0.682 nan 8.190 nan 0.000 0.428 127 K N 2.164 122.532 120.400 -0.053 0.000 2.090 127 K HA 0.848 5.169 4.320 0.000 0.000 0.249 127 K C -1.509 175.027 176.600 -0.107 0.000 0.995 127 K CA -0.660 55.566 56.287 -0.100 0.000 0.914 127 K CB 1.983 34.433 32.500 -0.083 0.000 1.057 127 K HN 0.734 nan 8.250 nan 0.000 0.462 128 V N 2.066 121.903 119.914 -0.128 0.000 2.624 128 V HA 0.361 4.481 4.120 0.000 0.000 0.294 128 V C -0.779 175.236 176.094 -0.133 0.000 1.077 128 V CA -1.019 61.215 62.300 -0.110 0.000 0.905 128 V CB 1.251 33.008 31.823 -0.110 0.000 1.025 128 V HN 0.972 nan 8.190 nan 0.000 0.440 129 A N 3.281 126.023 122.820 -0.129 0.000 2.340 129 A HA 0.989 5.309 4.320 0.000 0.000 0.268 129 A C 0.662 177.976 177.584 -0.450 0.000 1.100 129 A CA 0.604 52.495 52.037 -0.244 0.000 0.803 129 A CB 1.058 19.971 19.000 -0.146 0.000 1.043 129 A HN 1.795 nan 8.150 nan 0.000 0.488 130 G N 0.401 108.700 108.800 -0.834 0.000 2.323 130 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 130 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 130 G C -1.265 173.282 174.900 -0.589 0.000 1.278 130 G CA -0.160 44.388 45.100 -0.920 0.000 0.860 130 G HN 1.783 nan 8.290 nan 0.000 0.504 131 H N -1.235 117.693 119.070 -0.238 0.000 2.996 131 H HA 0.640 5.196 4.556 0.000 0.000 0.368 131 H C -1.494 173.782 175.328 -0.088 0.000 1.185 131 H CA -1.007 54.980 56.048 -0.101 0.000 1.160 131 H CB 1.628 31.449 29.762 0.098 0.000 1.820 131 H HN 0.792 nan 8.280 nan 0.000 0.547 132 L N 2.229 123.338 121.223 -0.191 0.000 2.477 132 L HA 0.241 4.581 4.340 0.000 0.000 0.272 132 L C 0.159 176.808 176.870 -0.369 0.000 1.157 132 L CA 0.393 55.008 54.840 -0.374 0.000 0.889 132 L CB -0.003 41.698 42.059 -0.597 0.000 1.158 132 L HN 0.566 nan 8.230 nan 0.000 0.473 133 R N 3.885 124.235 120.500 -0.251 0.000 2.371 133 R HA 0.284 4.625 4.340 0.000 0.000 0.312 133 R C -0.944 175.400 176.300 0.072 0.000 0.980 133 R CA -0.222 55.855 56.100 -0.039 0.000 0.867 133 R CB 1.392 31.653 30.300 -0.064 0.000 1.163 133 R HN 0.765 nan 8.270 nan 0.000 0.492 134 S N 3.688 119.548 115.700 0.267 0.000 2.545 134 S HA 0.478 4.948 4.470 0.000 0.000 0.275 134 S C -0.999 173.812 174.600 0.353 0.000 1.299 134 S CA -0.226 58.172 58.200 0.330 0.000 1.048 134 S CB 0.249 63.792 63.200 0.572 0.000 0.938 134 S HN 0.418 nan 8.310 nan 0.000 0.496 135 F N 4.401 124.410 119.950 0.098 0.000 3.034 135 F HA 0.344 4.872 4.527 0.000 0.000 0.371 135 F C -0.245 175.584 175.800 0.048 0.000 1.233 135 F CA -0.424 57.617 58.000 0.068 0.000 1.134 135 F CB 0.330 39.359 39.000 0.048 0.000 1.495 135 F HN 0.827 nan 8.300 nan 0.000 0.563 136 Q N 3.981 123.443 119.800 -0.564 0.000 2.479 136 Q HA -0.327 4.013 4.340 0.000 0.000 0.282 136 Q C 0.139 176.002 176.000 -0.229 0.000 1.279 136 Q CA 1.005 56.508 55.803 -0.500 0.000 0.815 136 Q CB -1.530 26.756 28.738 -0.753 0.000 1.204 136 Q HN 0.922 nan 8.270 nan 0.000 0.444 137 N N 0.674 119.311 118.700 -0.105 0.000 2.642 137 N HA -0.199 4.541 4.740 0.000 0.000 0.269 137 N C -1.370 174.124 175.510 -0.026 0.000 1.073 137 N CA 0.754 53.786 53.050 -0.029 0.000 0.748 137 N CB 0.055 38.522 38.487 -0.034 0.000 0.894 137 N HN 0.222 nan 8.380 nan 0.000 0.548 138 K N 1.621 122.026 120.400 0.009 0.000 3.009 138 K HA 0.074 4.395 4.320 0.000 0.000 0.228 138 K C -0.897 175.747 176.600 0.074 0.000 1.307 138 K CA -0.629 55.676 56.287 0.030 0.000 0.882 138 K CB 0.625 33.136 32.500 0.018 0.000 1.275 138 K HN 0.201 nan 8.250 nan 0.000 0.551 139 K N 1.016 121.452 120.400 0.060 0.000 2.550 139 K HA 0.119 4.440 4.320 0.000 0.000 0.280 139 K C 0.217 176.828 176.600 0.019 0.000 0.987 139 K CA 0.738 57.047 56.287 0.037 0.000 1.048 139 K CB 0.292 32.794 32.500 0.004 0.000 0.879 139 K HN 0.293 nan 8.250 nan 0.000 0.491 140 S N 0.971 116.666 115.700 -0.008 0.000 2.671 140 S HA 0.623 5.093 4.470 0.000 0.000 0.277 140 S C -1.646 172.905 174.600 -0.082 0.000 1.165 140 S CA -0.892 57.296 58.200 -0.021 0.000 0.822 140 S CB 1.298 64.505 63.200 0.013 0.000 1.150 140 S HN 0.285 nan 8.310 nan 0.000 0.479 141 L N 1.742 122.920 121.223 -0.075 0.000 2.356 141 L HA 0.665 5.006 4.340 0.000 0.000 0.277 141 L C -1.200 175.611 176.870 -0.099 0.000 0.996 141 L CA -0.488 54.281 54.840 -0.120 0.000 0.822 141 L CB 1.689 43.693 42.059 -0.091 0.000 1.256 141 L HN 0.522 nan 8.230 nan 0.000 0.413 142 V N 4.326 124.127 119.914 -0.187 0.000 2.370 142 V HA 0.610 4.731 4.120 0.000 0.000 0.279 142 V C 0.343 176.474 176.094 0.062 0.000 1.029 142 V CA -0.558 61.697 62.300 -0.076 0.000 0.870 142 V CB 1.503 33.200 31.823 -0.211 0.000 0.984 142 V HN 0.879 nan 8.190 nan 0.000 0.451 143 A N 5.892 128.809 122.820 0.161 0.000 2.798 143 A HA 0.487 4.807 4.320 0.000 0.000 0.316 143 A C 0.884 178.705 177.584 0.395 0.000 1.506 143 A CA -0.367 51.790 52.037 0.200 0.000 1.162 143 A CB -0.399 18.684 19.000 0.139 0.000 1.138 143 A HN 0.811 nan 8.150 nan 0.000 0.532 144 F N 1.108 121.125 119.950 0.112 0.000 2.000 144 F HA -0.161 4.366 4.527 0.001 0.000 0.296 144 F C 1.560 177.408 175.800 0.080 0.000 1.159 144 F CA 1.302 59.369 58.000 0.112 0.000 1.183 144 F CB -0.065 38.995 39.000 0.099 0.000 0.959 144 F HN 0.424 nan 8.300 nan 0.000 0.490 145 K N -0.220 120.342 120.400 0.270 0.000 2.238 145 K HA 0.623 4.944 4.320 0.000 0.000 0.239 145 K C -1.139 175.497 176.600 0.060 0.000 0.987 145 K CA -0.417 55.951 56.287 0.136 0.000 0.857 145 K CB 1.632 34.196 32.500 0.106 0.000 1.154 145 K HN 0.093 nan 8.250 nan 0.000 0.439 146 I N 4.037 124.627 120.570 0.033 0.000 2.598 146 I HA 0.191 4.361 4.170 0.000 0.000 0.277 146 I C -1.355 174.744 176.117 -0.031 0.000 1.179 146 I CA -0.331 60.956 61.300 -0.022 0.000 1.081 146 I CB 1.260 39.241 38.000 -0.033 0.000 1.272 146 I HN 0.542 nan 8.210 nan 0.000 0.471 147 M N 6.815 126.393 119.600 -0.035 0.000 2.336 147 M HA 0.574 5.055 4.480 0.000 0.000 0.342 147 M C -2.738 173.540 176.300 -0.036 0.000 1.128 147 M CA -1.689 53.597 55.300 -0.023 0.000 1.016 147 M CB 1.421 34.017 32.600 -0.007 0.000 1.665 147 M HN 0.056 nan 8.290 nan 0.000 0.445 148 P HA 0.358 nan 4.420 nan 0.000 0.279 148 P C -1.178 176.125 177.300 0.005 0.000 1.252 148 P CA -0.580 62.507 63.100 -0.022 0.000 0.811 148 P CB 0.577 32.264 31.700 -0.020 0.000 1.035 149 L N 2.343 123.584 121.223 0.030 0.000 2.305 149 L HA 0.189 4.530 4.340 0.000 0.000 0.281 149 L C 1.417 178.302 176.870 0.025 0.000 1.085 149 L CA 0.418 55.280 54.840 0.035 0.000 0.813 149 L CB 0.345 42.440 42.059 0.059 0.000 1.157 149 L HN 0.391 nan 8.230 nan 0.000 0.436 150 E N 0.043 120.253 120.200 0.017 0.000 2.166 150 E HA 0.024 4.374 4.350 0.000 0.000 0.192 150 E C -0.002 176.604 176.600 0.010 0.000 0.967 150 E CA 0.245 56.652 56.400 0.012 0.000 0.840 150 E CB -0.087 29.619 29.700 0.009 0.000 0.795 150 E HN 0.460 nan 8.360 nan 0.000 0.470 151 D N 0.274 120.681 120.400 0.013 0.000 2.441 151 D HA 0.125 4.765 4.640 0.000 0.000 0.231 151 D C 0.470 176.781 176.300 0.017 0.000 1.073 151 D CA -0.387 53.620 54.000 0.011 0.000 0.850 151 D CB 0.705 41.512 40.800 0.012 0.000 1.062 151 D HN -0.197 nan 8.370 nan 0.000 0.524 152 M N 2.532 122.136 119.600 0.007 0.000 2.629 152 M HA -0.078 4.402 4.480 0.000 0.000 0.257 152 M C 1.058 177.401 176.300 0.072 0.000 1.071 152 M CA 0.419 55.725 55.300 0.010 0.000 1.077 152 M CB -0.626 31.942 32.600 -0.052 0.000 1.423 152 M HN 0.462 nan 8.290 nan 0.000 0.508 153 N N 0.537 119.260 118.700 0.039 0.000 2.289 153 N HA -0.188 4.552 4.740 0.000 0.000 0.184 153 N C 1.598 177.113 175.510 0.008 0.000 1.016 153 N CA 1.023 54.086 53.050 0.021 0.000 0.872 153 N CB -0.089 38.401 38.487 0.005 0.000 0.973 153 N HN 0.565 nan 8.380 nan 0.000 0.433 154 E N 0.299 120.521 120.200 0.035 0.000 2.153 154 E HA -0.181 4.169 4.350 0.000 0.000 0.194 154 E C 1.828 178.466 176.600 0.065 0.000 0.988 154 E CA 0.676 57.101 56.400 0.043 0.000 0.811 154 E CB -0.202 29.528 29.700 0.050 0.000 0.746 154 E HN 0.286 nan 8.360 nan 0.000 0.466 155 F N 1.322 121.243 119.950 -0.047 0.000 2.102 155 F HA -0.158 4.369 4.527 0.000 0.000 0.298 155 F C 2.052 177.848 175.800 -0.007 0.000 1.105 155 F CA 2.100 60.062 58.000 -0.062 0.000 1.239 155 F CB -0.933 37.913 39.000 -0.257 0.000 0.991 155 F HN -0.053 nan 8.300 nan 0.000 0.474 156 T N 0.014 114.238 114.554 -0.551 0.000 2.643 156 T HA -0.188 4.162 4.350 0.000 0.000 0.264 156 T C 1.871 176.376 174.700 -0.325 0.000 1.045 156 T CA 2.417 64.173 62.100 -0.574 0.000 1.155 156 T CB -0.923 67.800 68.868 -0.242 0.000 0.863 156 T HN 0.341 nan 8.240 nan 0.000 0.420 157 T N 0.782 115.237 114.554 -0.164 0.000 2.721 157 T HA -0.221 4.130 4.350 0.000 0.000 0.268 157 T C 1.749 176.394 174.700 -0.091 0.000 1.038 157 T CA 1.858 63.900 62.100 -0.098 0.000 1.145 157 T CB -0.505 68.338 68.868 -0.042 0.000 0.858 157 T HN 0.514 nan 8.240 nan 0.000 0.459 158 H N 1.261 120.246 119.070 -0.142 0.000 2.319 158 H HA -0.014 4.542 4.556 0.000 0.000 0.299 158 H C 2.090 177.358 175.328 -0.099 0.000 1.092 158 H CA 1.478 57.471 56.048 -0.092 0.000 1.302 158 H CB -0.494 29.236 29.762 -0.052 0.000 1.373 158 H HN 0.264 nan 8.280 nan 0.000 0.497 159 I N 0.053 120.493 120.570 -0.215 0.000 2.185 159 I HA -0.317 3.853 4.170 0.000 0.000 0.246 159 I C 2.324 178.330 176.117 -0.185 0.000 1.088 159 I CA 1.432 62.611 61.300 -0.201 0.000 1.347 159 I CB -0.784 37.081 38.000 -0.224 0.000 1.041 159 I HN 0.306 nan 8.210 nan 0.000 0.415 160 L N 0.257 121.377 121.223 -0.173 0.000 2.027 160 L HA -0.164 4.177 4.340 0.000 0.000 0.206 160 L C 2.583 179.378 176.870 -0.127 0.000 1.074 160 L CA 1.290 56.055 54.840 -0.125 0.000 0.745 160 L CB -0.658 41.339 42.059 -0.103 0.000 0.898 160 L HN 0.199 nan 8.230 nan 0.000 0.433 161 E N -0.084 120.018 120.200 -0.165 0.000 2.097 161 E HA -0.220 4.130 4.350 0.000 0.000 0.196 161 E C 2.242 178.734 176.600 -0.181 0.000 1.000 161 E CA 1.671 57.972 56.400 -0.165 0.000 0.804 161 E CB -0.169 29.421 29.700 -0.182 0.000 0.740 161 E HN 0.288 nan 8.360 nan 0.000 0.454 162 V N 1.670 121.422 119.914 -0.270 0.000 2.220 162 V HA -0.296 3.825 4.120 0.000 0.000 0.246 162 V C 2.346 178.474 176.094 0.057 0.000 1.049 162 V CA 1.860 64.091 62.300 -0.115 0.000 1.003 162 V CB -0.510 31.223 31.823 -0.151 0.000 0.634 162 V HN 0.272 nan 8.190 nan 0.000 0.444 163 I N 0.442 121.004 120.570 -0.014 0.000 2.286 163 I HA -0.271 3.899 4.170 0.000 0.000 0.248 163 I C 2.450 178.577 176.117 0.018 0.000 1.115 163 I CA 2.159 63.467 61.300 0.013 0.000 1.392 163 I CB -0.670 37.314 38.000 -0.025 0.000 1.065 163 I HN 0.524 nan 8.210 nan 0.000 0.418 164 N N 1.189 119.876 118.700 -0.022 0.000 2.039 164 N HA -0.210 4.530 4.740 0.000 0.000 0.193 164 N C 2.082 177.576 175.510 -0.026 0.000 1.044 164 N CA 1.429 54.464 53.050 -0.026 0.000 0.847 164 N CB -0.036 38.425 38.487 -0.043 0.000 1.030 164 N HN 0.286 nan 8.380 nan 0.000 0.422 165 A N 1.199 123.984 122.820 -0.058 0.000 1.873 165 A HA -0.228 4.092 4.320 0.000 0.000 0.218 165 A C 1.995 179.490 177.584 -0.148 0.000 1.193 165 A CA 1.517 53.483 52.037 -0.120 0.000 0.629 165 A CB -1.296 17.590 19.000 -0.189 0.000 0.826 165 A HN 0.551 nan 8.150 nan 0.000 0.447 166 H N -1.469 117.581 119.070 -0.034 0.000 2.456 166 H HA -0.091 4.466 4.556 0.000 0.000 0.296 166 H C 2.096 177.418 175.328 -0.010 0.000 1.079 166 H CA 1.641 57.679 56.048 -0.018 0.000 1.322 166 H CB -0.266 29.483 29.762 -0.021 0.000 1.388 166 H HN 0.617 nan 8.280 nan 0.000 0.538 167 M N 0.442 120.089 119.600 0.079 0.000 2.067 167 M HA -0.147 4.333 4.480 0.000 0.000 0.260 167 M C 2.196 178.509 176.300 0.022 0.000 1.069 167 M CA 1.326 56.651 55.300 0.042 0.000 1.117 167 M CB -0.108 32.506 32.600 0.022 0.000 1.334 167 M HN -0.003 nan 8.290 nan 0.000 0.407 168 V N 1.175 121.091 119.914 0.004 0.000 2.295 168 V HA -0.297 3.824 4.120 0.000 0.000 0.246 168 V C 2.424 178.518 176.094 -0.001 0.000 1.049 168 V CA 1.775 64.073 62.300 -0.004 0.000 1.024 168 V CB -0.634 31.180 31.823 -0.015 0.000 0.648 168 V HN 0.524 nan 8.190 nan 0.000 0.447 169 L N -0.537 120.679 121.223 -0.012 0.000 1.976 169 L HA -0.172 4.169 4.340 0.000 0.000 0.209 169 L C 2.664 179.547 176.870 0.022 0.000 1.071 169 L CA 1.843 56.682 54.840 -0.003 0.000 0.746 169 L CB -0.832 41.206 42.059 -0.035 0.000 0.890 169 L HN 0.285 nan 8.230 nan 0.000 0.432 170 S N -0.241 115.483 115.700 0.039 0.000 2.413 170 S HA -0.182 4.288 4.470 0.000 0.000 0.237 170 S C 0.763 175.382 174.600 0.032 0.000 1.044 170 S CA 1.831 60.059 58.200 0.047 0.000 1.024 170 S CB -0.403 62.832 63.200 0.058 0.000 0.829 170 S HN 0.573 nan 8.310 nan 0.000 0.475 171 K N 0.000 120.414 120.400 0.023 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.297 56.287 0.017 0.000 0.838 171 K CB 0.000 32.510 32.500 0.017 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543