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 3g9v_1_B DATA FIRST_RESID 39 DATA SEQUENCE HCRLDKSNFQ QPYITNRTFM LAKEASLADN NTDVRLIGEK LFHGVSMSER DATA SEQUENCE cYLMKQVLNF TLEEVLFPQS DRFQPYMQEV VPFLARLSNR LSTCHXXXXX DATA SEQUENCE XHIQRNVQKL KDTVKKLGES GEIKAIGELD LLFMSLRNAc 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.384 175.328 0.094 0.000 0.993 39 H CA 0.000 56.091 56.048 0.071 0.000 1.023 39 H CB 0.000 29.796 29.762 0.057 0.000 1.292 40 C N 2.663 122.116 119.300 0.254 0.000 2.309 40 C HA 0.293 4.807 4.460 0.091 0.000 0.396 40 C C -1.037 174.032 174.990 0.132 0.000 0.701 40 C CA -0.477 58.648 59.018 0.179 0.000 0.975 40 C CB -1.062 26.794 27.740 0.193 0.000 1.261 40 C HN 0.503 nan 8.230 nan 0.000 0.642 41 R N 1.527 122.097 120.500 0.116 0.000 2.762 41 R HA 0.762 5.156 4.340 0.091 0.000 0.271 41 R C -1.501 174.858 176.300 0.098 0.000 1.038 41 R CA -0.702 55.453 56.100 0.091 0.000 0.906 41 R CB 0.973 31.309 30.300 0.061 0.000 1.259 41 R HN 0.364 nan 8.270 nan 0.000 0.457 42 L N 0.102 121.399 121.223 0.123 0.000 2.301 42 L HA 0.420 4.814 4.340 0.091 0.000 0.264 42 L C -0.347 176.611 176.870 0.146 0.000 1.016 42 L CA -1.099 53.830 54.840 0.149 0.000 0.821 42 L CB 1.817 44.046 42.059 0.284 0.000 1.346 42 L HN 0.502 nan 8.230 nan 0.000 0.429 43 D N 0.299 120.769 120.400 0.117 0.000 2.345 43 D HA 0.065 4.760 4.640 0.091 0.000 0.247 43 D C 0.932 177.338 176.300 0.176 0.000 1.108 43 D CA -0.174 53.891 54.000 0.108 0.000 0.894 43 D CB 1.273 42.115 40.800 0.070 0.000 1.203 43 D HN 0.493 nan 8.370 nan 0.000 0.430 44 K N 1.158 121.651 120.400 0.154 0.000 2.113 44 K HA -0.227 4.147 4.320 0.091 0.000 0.208 44 K C 1.607 178.325 176.600 0.197 0.000 1.047 44 K CA 1.684 58.083 56.287 0.187 0.000 0.928 44 K CB -0.439 32.125 32.500 0.107 0.000 0.716 44 K HN 0.341 nan 8.250 nan 0.000 0.446 45 S N 1.180 116.955 115.700 0.124 0.000 2.419 45 S HA -0.145 4.380 4.470 0.091 0.000 0.233 45 S C 1.777 176.424 174.600 0.078 0.000 1.016 45 S CA 0.984 59.241 58.200 0.094 0.000 0.974 45 S CB -0.504 62.735 63.200 0.065 0.000 0.786 45 S HN 0.336 nan 8.310 nan 0.000 0.492 46 N N 1.144 119.864 118.700 0.034 0.000 2.149 46 N HA -0.050 4.744 4.740 0.091 0.000 0.188 46 N C 0.370 175.758 175.510 -0.203 0.000 1.019 46 N CA 1.366 54.342 53.050 -0.123 0.000 0.857 46 N CB -0.343 37.904 38.487 -0.401 0.000 0.997 46 N HN 0.568 nan 8.380 nan 0.000 0.426 47 F N 0.345 120.381 119.950 0.144 0.000 2.668 47 F HA 0.274 4.855 4.527 0.089 0.000 0.297 47 F C 1.138 177.072 175.800 0.223 0.000 1.124 47 F CA -0.093 57.997 58.000 0.151 0.000 1.353 47 F CB 0.451 39.377 39.000 -0.123 0.000 0.992 47 F HN -0.150 nan 8.300 nan 0.000 0.524 48 Q N -0.006 119.941 119.800 0.245 0.000 2.110 48 Q HA 0.172 4.567 4.340 0.091 0.000 0.232 48 Q C -0.238 175.820 176.000 0.097 0.000 0.810 48 Q CA -0.078 55.825 55.803 0.166 0.000 1.083 48 Q CB 0.636 29.451 28.738 0.129 0.000 1.193 48 Q HN 0.406 nan 8.270 nan 0.000 0.471 49 Q N 1.061 120.904 119.800 0.071 0.000 2.441 49 Q HA 0.143 4.537 4.340 0.091 0.000 0.234 49 Q C -1.990 174.008 176.000 -0.004 0.000 1.078 49 Q CA -1.812 54.001 55.803 0.017 0.000 0.907 49 Q CB 0.938 29.653 28.738 -0.038 0.000 1.269 49 Q HN 0.029 nan 8.270 nan 0.000 0.502 50 P HA -0.225 nan 4.420 nan 0.000 0.218 50 P C 0.657 177.939 177.300 -0.031 0.000 1.149 50 P CA 0.979 64.069 63.100 -0.017 0.000 0.817 50 P CB 0.086 31.788 31.700 0.003 0.000 0.785 51 Y N 0.478 120.726 120.300 -0.087 0.000 2.049 51 Y HA -0.223 4.382 4.550 0.091 0.000 0.277 51 Y C 2.189 178.016 175.900 -0.121 0.000 1.143 51 Y CA 1.480 59.532 58.100 -0.080 0.000 1.115 51 Y CB -1.200 37.229 38.460 -0.052 0.000 0.975 51 Y HN -0.218 nan 8.280 nan 0.000 0.487 52 I N -0.043 120.378 120.570 -0.250 0.000 2.286 52 I HA -0.264 3.961 4.170 0.091 0.000 0.248 52 I C 2.270 178.101 176.117 -0.476 0.000 1.115 52 I CA 2.041 63.080 61.300 -0.435 0.000 1.392 52 I CB -0.945 36.734 38.000 -0.535 0.000 1.065 52 I HN 0.341 nan 8.210 nan 0.000 0.418 53 T N 0.627 114.927 114.554 -0.422 0.000 2.635 53 T HA -0.215 4.189 4.350 0.091 0.000 0.267 53 T C 1.742 176.219 174.700 -0.373 0.000 1.040 53 T CA 2.080 63.859 62.100 -0.534 0.000 1.156 53 T CB -0.497 68.192 68.868 -0.299 0.000 0.863 53 T HN 0.360 nan 8.240 nan 0.000 0.430 54 N N 0.605 119.111 118.700 -0.323 0.000 2.043 54 N HA -0.089 4.706 4.740 0.091 0.000 0.193 54 N C 2.037 177.364 175.510 -0.305 0.000 1.037 54 N CA 1.027 53.907 53.050 -0.284 0.000 0.851 54 N CB -0.111 38.229 38.487 -0.245 0.000 1.027 54 N HN 0.169 nan 8.380 nan 0.000 0.422 55 R N 0.044 120.290 120.500 -0.424 0.000 2.105 55 R HA -0.033 4.361 4.340 0.091 0.000 0.239 55 R C 1.996 178.101 176.300 -0.326 0.000 1.135 55 R CA 1.213 57.067 56.100 -0.410 0.000 0.967 55 R CB -1.568 28.497 30.300 -0.392 0.000 0.861 55 R HN 0.351 nan 8.270 nan 0.000 0.442 56 T N 1.092 115.489 114.554 -0.261 0.000 2.708 56 T HA -0.066 4.339 4.350 0.091 0.000 0.266 56 T C 1.755 176.288 174.700 -0.280 0.000 1.037 56 T CA 1.285 63.255 62.100 -0.217 0.000 1.146 56 T CB -0.284 68.436 68.868 -0.247 0.000 0.865 56 T HN 0.136 nan 8.240 nan 0.000 0.435 57 F N 1.175 120.901 119.950 -0.372 0.000 2.186 57 F HA 0.040 4.615 4.527 0.081 0.000 0.299 57 F C 2.497 178.098 175.800 -0.332 0.000 1.090 57 F CA 0.837 58.655 58.000 -0.302 0.000 1.307 57 F CB -0.504 38.331 39.000 -0.275 0.000 1.019 57 F HN 0.076 nan 8.300 nan 0.000 0.489 58 M N -0.704 118.721 119.600 -0.290 0.000 2.117 58 M HA -0.195 4.339 4.480 0.091 0.000 0.262 58 M C 2.243 178.180 176.300 -0.605 0.000 1.065 58 M CA 1.454 56.423 55.300 -0.553 0.000 1.114 58 M CB -0.727 31.256 32.600 -1.029 0.000 1.361 58 M HN 0.252 nan 8.290 nan 0.000 0.408 59 L N 1.054 121.941 121.223 -0.560 0.000 2.027 59 L HA 0.008 4.403 4.340 0.091 0.000 0.206 59 L C 2.602 179.274 176.870 -0.329 0.000 1.074 59 L CA 2.053 56.716 54.840 -0.295 0.000 0.745 59 L CB -0.915 41.063 42.059 -0.135 0.000 0.898 59 L HN 0.181 nan 8.230 nan 0.000 0.433 60 A N -0.681 121.952 122.820 -0.312 0.000 1.972 60 A HA -0.239 4.135 4.320 0.091 0.000 0.219 60 A C 2.441 179.878 177.584 -0.245 0.000 1.169 60 A CA 1.902 53.759 52.037 -0.299 0.000 0.635 60 A CB -0.568 18.230 19.000 -0.336 0.000 0.810 60 A HN 0.513 nan 8.150 nan 0.000 0.446 61 K N -0.511 119.766 120.400 -0.205 0.000 2.025 61 K HA -0.141 4.233 4.320 0.091 0.000 0.207 61 K C 1.960 178.500 176.600 -0.099 0.000 1.049 61 K CA 1.324 57.537 56.287 -0.123 0.000 0.933 61 K CB -0.091 32.353 32.500 -0.093 0.000 0.714 61 K HN 0.370 nan 8.250 nan 0.000 0.438 62 E N 0.592 120.728 120.200 -0.106 0.000 2.021 62 E HA -0.234 4.171 4.350 0.091 0.000 0.200 62 E C 2.031 178.589 176.600 -0.070 0.000 1.015 62 E CA 1.494 57.896 56.400 0.004 0.000 0.824 62 E CB -0.641 29.149 29.700 0.149 0.000 0.762 62 E HN 0.411 nan 8.360 nan 0.000 0.454 63 A N 1.644 124.219 122.820 -0.408 0.000 1.903 63 A HA -0.251 4.124 4.320 0.091 0.000 0.219 63 A C 2.438 179.943 177.584 -0.132 0.000 1.191 63 A CA 3.055 54.804 52.037 -0.480 0.000 0.638 63 A CB -0.839 17.741 19.000 -0.701 0.000 0.823 63 A HN 0.377 nan 8.150 nan 0.000 0.451 64 S N -0.057 115.569 115.700 -0.124 0.000 2.447 64 S HA 0.000 4.525 4.470 0.091 0.000 0.233 64 S C 1.730 176.323 174.600 -0.012 0.000 1.006 64 S CA 1.140 59.305 58.200 -0.059 0.000 0.957 64 S CB -0.674 62.485 63.200 -0.069 0.000 0.773 64 S HN 0.468 nan 8.310 nan 0.000 0.507 65 L N 0.817 122.043 121.223 0.005 0.000 2.187 65 L HA -0.059 4.336 4.340 0.091 0.000 0.213 65 L C 2.709 179.609 176.870 0.049 0.000 1.100 65 L CA 1.319 56.178 54.840 0.033 0.000 0.765 65 L CB -0.666 41.426 42.059 0.055 0.000 0.904 65 L HN 0.522 nan 8.230 nan 0.000 0.437 66 A N -1.708 121.154 122.820 0.070 0.000 2.308 66 A HA -0.001 4.374 4.320 0.091 0.000 0.217 66 A C 0.329 177.948 177.584 0.058 0.000 1.216 66 A CA -0.045 52.043 52.037 0.085 0.000 0.864 66 A CB -0.145 18.947 19.000 0.154 0.000 0.902 66 A HN 0.218 nan 8.150 nan 0.000 0.499 67 D N -0.119 120.302 120.400 0.034 0.000 2.392 67 D HA 0.246 4.941 4.640 0.091 0.000 0.228 67 D C 0.122 176.430 176.300 0.014 0.000 1.074 67 D CA -0.425 53.588 54.000 0.021 0.000 0.838 67 D CB 0.589 41.390 40.800 0.003 0.000 1.067 67 D HN 0.103 nan 8.370 nan 0.000 0.511 68 N N 2.792 121.501 118.700 0.016 0.000 2.388 68 N HA -0.022 4.773 4.740 0.091 0.000 0.176 68 N C -0.269 175.246 175.510 0.007 0.000 1.062 68 N CA 0.047 53.104 53.050 0.012 0.000 0.895 68 N CB 0.134 38.629 38.487 0.014 0.000 1.018 68 N HN 0.423 nan 8.380 nan 0.000 0.456 69 N N 2.122 120.826 118.700 0.007 0.000 2.454 69 N HA -0.020 4.774 4.740 0.091 0.000 0.285 69 N C 1.146 176.656 175.510 -0.001 0.000 1.233 69 N CA 0.311 53.362 53.050 0.002 0.000 1.036 69 N CB 0.498 38.987 38.487 0.002 0.000 1.423 69 N HN 0.304 nan 8.380 nan 0.000 0.495 70 T N -2.528 112.026 114.554 -0.001 0.000 3.067 70 T HA 0.007 4.411 4.350 0.091 0.000 0.257 70 T C 0.909 175.607 174.700 -0.004 0.000 1.105 70 T CA 0.477 62.576 62.100 -0.002 0.000 1.104 70 T CB 0.159 69.027 68.868 -0.000 0.000 0.925 70 T HN 0.051 nan 8.240 nan 0.000 0.498 71 D N 0.825 121.222 120.400 -0.005 0.000 2.317 71 D HA 0.136 4.831 4.640 0.091 0.000 0.211 71 D C -0.069 176.224 176.300 -0.012 0.000 0.966 71 D CA 0.431 54.427 54.000 -0.008 0.000 0.876 71 D CB 0.277 41.072 40.800 -0.008 0.000 0.927 71 D HN 0.288 nan 8.370 nan 0.000 0.519 72 V N 1.016 120.923 119.914 -0.012 0.000 2.349 72 V HA 0.339 4.513 4.120 0.091 0.000 0.284 72 V C -0.321 175.762 176.094 -0.017 0.000 1.014 72 V CA -0.908 61.381 62.300 -0.017 0.000 0.826 72 V CB 1.743 33.556 31.823 -0.015 0.000 1.009 72 V HN -0.097 nan 8.190 nan 0.000 0.431 73 R N 4.400 124.887 120.500 -0.022 0.000 2.393 73 R HA 0.593 4.988 4.340 0.091 0.000 0.315 73 R C 0.212 176.489 176.300 -0.038 0.000 0.952 73 R CA -0.657 55.430 56.100 -0.021 0.000 0.842 73 R CB 1.396 31.690 30.300 -0.010 0.000 1.163 73 R HN 0.664 nan 8.270 nan 0.000 0.450 74 L N 4.046 125.245 121.223 -0.039 0.000 1.993 74 L HA 0.044 4.438 4.340 0.091 0.000 0.206 74 L C 0.862 177.675 176.870 -0.096 0.000 1.074 74 L CA 1.040 55.842 54.840 -0.064 0.000 0.746 74 L CB -0.128 41.909 42.059 -0.037 0.000 0.896 74 L HN 0.640 nan 8.230 nan 0.000 0.435 75 I N 1.037 121.570 120.570 -0.062 0.000 2.243 75 I HA 0.207 4.432 4.170 0.091 0.000 0.297 75 I C 0.475 176.603 176.117 0.019 0.000 1.161 75 I CA -0.192 61.072 61.300 -0.060 0.000 1.298 75 I CB -0.235 37.772 38.000 0.011 0.000 1.475 75 I HN 0.113 nan 8.210 nan 0.000 0.561 76 G N 3.688 112.476 108.800 -0.021 0.000 3.022 76 G HA2 0.306 4.321 3.960 0.091 0.000 0.284 76 G HA3 0.306 4.321 3.960 0.091 0.000 0.284 76 G C 0.566 175.573 174.900 0.178 0.000 1.375 76 G CA -0.377 44.777 45.100 0.090 0.000 0.902 76 G HN 0.544 nan 8.290 nan 0.000 0.538 77 E N 0.088 120.412 120.200 0.207 0.000 2.085 77 E HA -0.271 4.134 4.350 0.091 0.000 0.194 77 E C 1.820 178.546 176.600 0.211 0.000 0.994 77 E CA 1.536 58.108 56.400 0.287 0.000 0.801 77 E CB -0.342 29.450 29.700 0.153 0.000 0.743 77 E HN 0.587 nan 8.360 nan 0.000 0.453 78 K N 0.951 121.381 120.400 0.050 0.000 2.574 78 K HA -0.063 4.312 4.320 0.091 0.000 0.193 78 K C 1.929 178.485 176.600 -0.073 0.000 1.035 78 K CA 0.772 57.052 56.287 -0.012 0.000 0.982 78 K CB -0.027 32.419 32.500 -0.089 0.000 0.795 78 K HN 0.155 nan 8.250 nan 0.000 0.491 79 L N 0.203 121.279 121.223 -0.246 0.000 2.209 79 L HA 0.132 4.527 4.340 0.091 0.000 0.207 79 L C 1.172 177.733 176.870 -0.515 0.000 1.094 79 L CA 1.341 55.870 54.840 -0.518 0.000 0.790 79 L CB -0.092 41.419 42.059 -0.913 0.000 0.932 79 L HN 0.163 nan 8.230 nan 0.000 0.447 80 F N -2.271 117.694 119.950 0.025 0.000 2.731 80 F HA 0.204 4.785 4.527 0.090 0.000 0.298 80 F C 1.110 176.926 175.800 0.026 0.000 1.106 80 F CA -0.482 57.524 58.000 0.010 0.000 1.329 80 F CB -0.936 38.062 39.000 -0.005 0.000 1.100 80 F HN -0.004 nan 8.300 nan 0.000 0.592 81 H N 1.610 120.745 119.070 0.108 0.000 3.254 81 H HA 0.115 4.726 4.556 0.091 0.000 0.253 81 H C 1.289 176.634 175.328 0.028 0.000 0.853 81 H CA 1.264 57.346 56.048 0.056 0.000 1.404 81 H CB -0.045 29.729 29.762 0.020 0.000 1.483 81 H HN 0.615 nan 8.280 nan 0.000 0.522 82 G N 3.786 112.409 108.800 -0.295 0.000 2.195 82 G HA2 -0.253 3.762 3.960 0.091 0.000 0.224 82 G HA3 -0.253 3.762 3.960 0.091 0.000 0.224 82 G C -0.120 174.721 174.900 -0.099 0.000 0.990 82 G CA 0.089 45.045 45.100 -0.241 0.000 0.639 82 G HN 0.621 nan 8.290 nan 0.000 0.514 83 V N 2.719 122.617 119.914 -0.027 0.000 2.370 83 V HA 0.622 4.797 4.120 0.091 0.000 0.279 83 V C 1.001 177.096 176.094 0.001 0.000 1.029 83 V CA -0.183 62.119 62.300 0.004 0.000 0.870 83 V CB 1.428 33.297 31.823 0.076 0.000 0.984 83 V HN 0.892 nan 8.190 nan 0.000 0.451 84 S N 6.020 121.700 115.700 -0.033 0.000 2.572 84 S HA 0.165 4.689 4.470 0.091 0.000 0.279 84 S C 1.298 175.877 174.600 -0.036 0.000 1.341 84 S CA -0.576 57.599 58.200 -0.042 0.000 1.043 84 S CB 0.662 63.826 63.200 -0.059 0.000 0.887 84 S HN 0.558 nan 8.310 nan 0.000 0.516 85 M N 2.448 122.019 119.600 -0.048 0.000 2.192 85 M HA -0.143 4.392 4.480 0.091 0.000 0.259 85 M C 2.497 178.767 176.300 -0.049 0.000 1.071 85 M CA 1.995 57.258 55.300 -0.062 0.000 1.082 85 M CB -2.268 30.289 32.600 -0.072 0.000 1.373 85 M HN 1.010 nan 8.290 nan 0.000 0.408 86 S N 0.240 115.910 115.700 -0.050 0.000 2.368 86 S HA -0.158 4.366 4.470 0.091 0.000 0.225 86 S C 1.643 176.207 174.600 -0.059 0.000 1.030 86 S CA 1.320 59.488 58.200 -0.054 0.000 0.999 86 S CB -0.555 62.604 63.200 -0.069 0.000 0.844 86 S HN 0.611 nan 8.310 nan 0.000 0.459 87 E N 0.506 120.666 120.200 -0.066 0.000 2.435 87 E HA 0.106 4.510 4.350 0.091 0.000 0.195 87 E C 2.127 178.762 176.600 0.057 0.000 1.029 87 E CA -0.187 56.186 56.400 -0.045 0.000 0.865 87 E CB 0.043 29.693 29.700 -0.084 0.000 0.833 87 E HN 0.317 nan 8.360 nan 0.000 0.510 88 R N 0.559 121.091 120.500 0.052 0.000 2.113 88 R HA -0.201 4.194 4.340 0.091 0.000 0.244 88 R C 2.383 178.752 176.300 0.114 0.000 1.142 88 R CA 1.094 57.260 56.100 0.109 0.000 0.953 88 R CB -1.379 28.934 30.300 0.021 0.000 0.860 88 R HN 0.299 nan 8.270 nan 0.000 0.438 89 c N 0.177 118.825 118.600 0.080 0.000 2.446 89 c HA -0.128 4.496 4.570 0.091 0.000 0.277 89 c C 2.620 176.781 174.090 0.119 0.000 1.275 89 c CA 0.340 56.719 56.329 0.083 0.000 1.727 89 c CB -1.258 41.297 42.510 0.075 0.000 2.010 89 c HN 0.529 nan 8.230 nan 0.000 0.486 90 Y N 1.145 121.458 120.300 0.021 0.000 2.128 90 Y HA -0.143 4.462 4.550 0.092 0.000 0.284 90 Y C 2.153 178.069 175.900 0.027 0.000 1.154 90 Y CA 2.119 60.235 58.100 0.027 0.000 1.149 90 Y CB -0.807 37.658 38.460 0.008 0.000 0.976 90 Y HN 0.339 nan 8.280 nan 0.000 0.505 91 L N -0.251 120.993 121.223 0.035 0.000 1.971 91 L HA -0.289 4.106 4.340 0.091 0.000 0.215 91 L C 2.174 179.000 176.870 -0.072 0.000 1.072 91 L CA 2.214 57.026 54.840 -0.047 0.000 0.758 91 L CB -0.882 41.208 42.059 0.051 0.000 0.889 91 L HN 0.222 nan 8.230 nan 0.000 0.433 92 M N -0.418 119.192 119.600 0.017 0.000 2.202 92 M HA -0.228 4.306 4.480 0.091 0.000 0.262 92 M C 2.236 178.522 176.300 -0.024 0.000 1.063 92 M CA 1.552 56.865 55.300 0.021 0.000 1.097 92 M CB -1.355 31.285 32.600 0.067 0.000 1.382 92 M HN 0.376 nan 8.290 nan 0.000 0.413 93 K N -0.050 120.319 120.400 -0.052 0.000 2.032 93 K HA -0.213 4.161 4.320 0.091 0.000 0.209 93 K C 2.021 178.549 176.600 -0.121 0.000 1.048 93 K CA 1.342 57.584 56.287 -0.076 0.000 0.927 93 K CB 0.096 32.542 32.500 -0.090 0.000 0.712 93 K HN 0.294 nan 8.250 nan 0.000 0.441 94 Q N 0.438 120.107 119.800 -0.219 0.000 2.002 94 Q HA -0.149 4.245 4.340 0.091 0.000 0.204 94 Q C 2.350 178.315 176.000 -0.058 0.000 0.988 94 Q CA 1.500 57.191 55.803 -0.186 0.000 0.843 94 Q CB -0.715 27.866 28.738 -0.261 0.000 0.908 94 Q HN 0.201 nan 8.270 nan 0.000 0.420 95 V N 1.697 121.576 119.914 -0.058 0.000 2.250 95 V HA -0.280 3.895 4.120 0.091 0.000 0.250 95 V C 2.476 178.610 176.094 0.066 0.000 1.060 95 V CA 1.895 64.200 62.300 0.009 0.000 1.030 95 V CB -0.807 30.996 31.823 -0.033 0.000 0.643 95 V HN 0.271 nan 8.190 nan 0.000 0.445 96 L N 0.813 122.041 121.223 0.008 0.000 2.043 96 L HA -0.195 4.199 4.340 0.091 0.000 0.212 96 L C 2.102 178.946 176.870 -0.043 0.000 1.075 96 L CA 2.122 56.950 54.840 -0.019 0.000 0.752 96 L CB -1.074 40.965 42.059 -0.033 0.000 0.891 96 L HN 0.362 nan 8.230 nan 0.000 0.432 97 N N -0.763 117.928 118.700 -0.014 0.000 2.080 97 N HA -0.209 4.586 4.740 0.091 0.000 0.189 97 N C 1.767 177.276 175.510 -0.002 0.000 1.036 97 N CA 1.725 54.768 53.050 -0.012 0.000 0.846 97 N CB -0.770 37.725 38.487 0.014 0.000 1.015 97 N HN 0.490 nan 8.380 nan 0.000 0.423 98 F N 2.094 122.002 119.950 -0.070 0.000 2.065 98 F HA -0.260 4.321 4.527 0.091 0.000 0.298 98 F C 2.138 177.892 175.800 -0.077 0.000 1.112 98 F CA 1.745 59.711 58.000 -0.058 0.000 1.212 98 F CB -0.947 38.018 39.000 -0.058 0.000 0.975 98 F HN -0.051 nan 8.300 nan 0.000 0.476 99 T N 2.031 116.509 114.554 -0.126 0.000 2.607 99 T HA -0.264 4.140 4.350 0.091 0.000 0.267 99 T C 2.110 176.579 174.700 -0.386 0.000 1.049 99 T CA 2.181 64.129 62.100 -0.254 0.000 1.162 99 T CB -0.792 68.038 68.868 -0.062 0.000 0.863 99 T HN 0.296 nan 8.240 nan 0.000 0.424 100 L N 0.412 121.403 121.223 -0.387 0.000 1.989 100 L HA -0.176 4.219 4.340 0.091 0.000 0.211 100 L C 2.823 179.274 176.870 -0.698 0.000 1.071 100 L CA 1.706 56.107 54.840 -0.732 0.000 0.749 100 L CB -0.481 41.134 42.059 -0.740 0.000 0.890 100 L HN 0.374 nan 8.230 nan 0.000 0.431 101 E N -0.800 119.232 120.200 -0.281 0.000 2.028 101 E HA -0.183 4.222 4.350 0.091 0.000 0.190 101 E C 2.164 178.695 176.600 -0.115 0.000 0.984 101 E CA 0.870 57.275 56.400 0.007 0.000 0.800 101 E CB 0.014 29.738 29.700 0.040 0.000 0.758 101 E HN 0.381 nan 8.360 nan 0.000 0.448 102 E N 0.129 120.105 120.200 -0.373 0.000 2.230 102 E HA -0.062 4.343 4.350 0.091 0.000 0.192 102 E C 1.839 178.225 176.600 -0.357 0.000 0.987 102 E CA 0.724 56.857 56.400 -0.444 0.000 0.841 102 E CB 0.736 29.866 29.700 -0.951 0.000 0.783 102 E HN 0.112 nan 8.360 nan 0.000 0.481 103 V N -0.024 119.662 119.914 -0.380 0.000 3.001 103 V HA -0.010 4.165 4.120 0.091 0.000 0.228 103 V C 2.223 178.238 176.094 -0.130 0.000 1.204 103 V CA 0.144 62.311 62.300 -0.221 0.000 1.247 103 V CB -0.380 31.310 31.823 -0.221 0.000 1.093 103 V HN 0.066 nan 8.190 nan 0.000 0.504 104 L N -0.669 120.429 121.223 -0.207 0.000 2.056 104 L HA -0.065 4.329 4.340 0.091 0.000 0.207 104 L C 2.520 179.366 176.870 -0.040 0.000 1.078 104 L CA 1.939 56.686 54.840 -0.155 0.000 0.749 104 L CB -0.603 41.292 42.059 -0.274 0.000 0.901 104 L HN 0.267 nan 8.230 nan 0.000 0.433 105 F N 0.299 120.231 119.950 -0.031 0.000 2.102 105 F HA -0.142 4.440 4.527 0.091 0.000 0.298 105 F C 0.041 175.832 175.800 -0.016 0.000 1.105 105 F CA 0.765 58.753 58.000 -0.020 0.000 1.239 105 F CB -1.573 37.408 39.000 -0.031 0.000 0.991 105 F HN 0.151 nan 8.300 nan 0.000 0.474 106 P HA -0.141 nan 4.420 nan 0.000 0.216 106 P C 0.785 178.124 177.300 0.064 0.000 1.153 106 P CA 1.257 64.405 63.100 0.080 0.000 0.848 106 P CB -0.016 31.703 31.700 0.032 0.000 0.787 107 Q N -0.565 119.274 119.800 0.064 0.000 2.228 107 Q HA 0.120 4.514 4.340 0.091 0.000 0.211 107 Q C 1.496 177.554 176.000 0.096 0.000 0.890 107 Q CA 0.286 56.132 55.803 0.071 0.000 0.953 107 Q CB -0.770 28.025 28.738 0.094 0.000 1.053 107 Q HN 0.336 nan 8.270 nan 0.000 0.471 108 S N -0.583 115.181 115.700 0.106 0.000 2.474 108 S HA -0.102 4.423 4.470 0.091 0.000 0.235 108 S C 1.051 175.704 174.600 0.088 0.000 0.997 108 S CA 0.735 59.009 58.200 0.123 0.000 0.949 108 S CB 0.112 63.407 63.200 0.158 0.000 0.766 108 S HN 0.119 nan 8.310 nan 0.000 0.517 109 D N 1.996 122.428 120.400 0.054 0.000 2.363 109 D HA 0.084 4.779 4.640 0.091 0.000 0.220 109 D C 1.009 177.303 176.300 -0.009 0.000 0.994 109 D CA 0.430 54.441 54.000 0.019 0.000 0.890 109 D CB 0.195 40.997 40.800 0.002 0.000 0.906 109 D HN 0.681 nan 8.370 nan 0.000 0.530 110 R N -1.068 119.431 120.500 -0.002 0.000 2.939 110 R HA 0.427 4.821 4.340 0.091 0.000 0.254 110 R C -0.138 176.185 176.300 0.039 0.000 1.123 110 R CA -0.909 55.127 56.100 -0.106 0.000 1.020 110 R CB 0.550 30.667 30.300 -0.305 0.000 1.206 110 R HN -0.252 nan 8.270 nan 0.000 0.491 111 F N -0.364 119.597 119.950 0.020 0.000 3.074 111 F HA -0.198 4.370 4.527 0.068 0.000 0.287 111 F C -0.096 175.704 175.800 -0.000 0.000 0.932 111 F CA 0.591 58.615 58.000 0.041 0.000 0.995 111 F CB -1.545 37.505 39.000 0.084 0.000 0.966 111 F HN 0.427 nan 8.300 nan 0.000 0.721 112 Q N 0.562 120.394 119.800 0.052 0.000 2.354 112 Q HA 0.251 4.646 4.340 0.091 0.000 0.244 112 Q C -0.869 174.988 176.000 -0.238 0.000 0.969 112 Q CA -1.253 54.521 55.803 -0.048 0.000 0.885 112 Q CB 0.439 29.152 28.738 -0.040 0.000 1.241 112 Q HN 0.058 nan 8.270 nan 0.000 0.461 113 P HA -0.011 nan 4.420 nan 0.000 0.235 113 P C 0.496 177.749 177.300 -0.079 0.000 1.177 113 P CA 0.686 63.671 63.100 -0.192 0.000 0.785 113 P CB 0.129 31.728 31.700 -0.169 0.000 0.885 114 Y N -0.358 119.983 120.300 0.068 0.000 2.151 114 Y HA -0.207 4.359 4.550 0.026 0.000 0.284 114 Y C 2.521 178.454 175.900 0.054 0.000 1.166 114 Y CA 0.969 59.087 58.100 0.030 0.000 1.163 114 Y CB -1.622 36.839 38.460 0.001 0.000 0.974 114 Y HN -0.078 nan 8.280 nan 0.000 0.511 115 M N 1.025 120.761 119.600 0.225 0.000 2.073 115 M HA -0.284 4.251 4.480 0.091 0.000 0.258 115 M C 2.268 178.659 176.300 0.151 0.000 1.070 115 M CA 2.193 57.604 55.300 0.185 0.000 1.103 115 M CB -0.745 31.974 32.600 0.200 0.000 1.321 115 M HN 0.495 nan 8.290 nan 0.000 0.405 116 Q N -1.364 118.514 119.800 0.129 0.000 2.364 116 Q HA -0.173 4.222 4.340 0.091 0.000 0.207 116 Q C 1.437 177.521 176.000 0.141 0.000 0.970 116 Q CA 1.683 57.558 55.803 0.121 0.000 0.888 116 Q CB -0.427 28.365 28.738 0.089 0.000 0.951 116 Q HN 0.656 nan 8.270 nan 0.000 0.469 117 E N 0.389 120.682 120.200 0.155 0.000 2.127 117 E HA -0.018 4.387 4.350 0.091 0.000 0.191 117 E C 1.891 178.601 176.600 0.184 0.000 0.964 117 E CA 0.776 57.281 56.400 0.175 0.000 0.832 117 E CB 0.483 30.294 29.700 0.184 0.000 0.790 117 E HN 0.136 nan 8.360 nan 0.000 0.465 118 V N 0.459 120.475 119.914 0.170 0.000 2.599 118 V HA -0.127 4.047 4.120 0.091 0.000 0.245 118 V C 2.147 178.374 176.094 0.221 0.000 1.046 118 V CA 0.787 63.211 62.300 0.207 0.000 1.065 118 V CB 0.115 32.017 31.823 0.132 0.000 0.703 118 V HN 0.106 nan 8.190 nan 0.000 0.464 119 V N 0.732 120.738 119.914 0.153 0.000 2.343 119 V HA -0.149 4.026 4.120 0.091 0.000 0.247 119 V C 0.062 176.245 176.094 0.148 0.000 1.051 119 V CA 2.460 64.822 62.300 0.102 0.000 1.036 119 V CB -1.790 30.104 31.823 0.118 0.000 0.654 119 V HN 0.505 nan 8.190 nan 0.000 0.451 120 P HA -0.201 nan 4.420 nan 0.000 0.214 120 P C 1.770 179.178 177.300 0.180 0.000 1.163 120 P CA 1.507 64.723 63.100 0.193 0.000 0.883 120 P CB -0.218 31.592 31.700 0.183 0.000 0.788 121 F N 0.647 120.644 119.950 0.079 0.000 2.063 121 F HA -0.235 4.348 4.527 0.092 0.000 0.298 121 F C 1.932 177.755 175.800 0.038 0.000 1.109 121 F CA 1.668 59.702 58.000 0.057 0.000 1.212 121 F CB -1.288 37.756 39.000 0.073 0.000 0.973 121 F HN -0.248 nan 8.300 nan 0.000 0.480 122 L N -0.152 120.931 121.223 -0.234 0.000 2.141 122 L HA -0.143 4.252 4.340 0.091 0.000 0.209 122 L C 2.810 179.547 176.870 -0.222 0.000 1.094 122 L CA 0.956 55.583 54.840 -0.356 0.000 0.763 122 L CB -1.267 40.710 42.059 -0.137 0.000 0.908 122 L HN 0.304 nan 8.230 nan 0.000 0.437 123 A N 0.328 123.107 122.820 -0.069 0.000 1.883 123 A HA -0.234 4.141 4.320 0.091 0.000 0.217 123 A C 2.413 179.993 177.584 -0.006 0.000 1.186 123 A CA 1.623 53.693 52.037 0.055 0.000 0.624 123 A CB -0.515 18.627 19.000 0.235 0.000 0.822 123 A HN 0.294 nan 8.150 nan 0.000 0.444 124 R N -0.557 119.915 120.500 -0.046 0.000 2.094 124 R HA -0.134 4.261 4.340 0.091 0.000 0.239 124 R C 2.123 178.350 176.300 -0.122 0.000 1.137 124 R CA 1.704 57.769 56.100 -0.059 0.000 0.943 124 R CB -0.648 29.632 30.300 -0.033 0.000 0.850 124 R HN 0.547 nan 8.270 nan 0.000 0.433 125 L N -0.054 121.006 121.223 -0.272 0.000 2.081 125 L HA -0.236 4.158 4.340 0.091 0.000 0.212 125 L C 2.586 179.391 176.870 -0.109 0.000 1.080 125 L CA 1.189 55.880 54.840 -0.248 0.000 0.754 125 L CB -0.613 41.208 42.059 -0.397 0.000 0.893 125 L HN 0.253 nan 8.230 nan 0.000 0.433 126 S N 0.139 115.786 115.700 -0.089 0.000 2.370 126 S HA -0.207 4.317 4.470 0.091 0.000 0.226 126 S C 1.615 176.217 174.600 0.003 0.000 1.033 126 S CA 2.016 60.200 58.200 -0.027 0.000 1.011 126 S CB -0.302 62.900 63.200 0.004 0.000 0.852 126 S HN 0.552 nan 8.310 nan 0.000 0.457 127 N N 0.222 118.925 118.700 0.005 0.000 2.051 127 N HA -0.049 4.746 4.740 0.091 0.000 0.192 127 N C 1.765 177.288 175.510 0.021 0.000 1.049 127 N CA 0.959 54.020 53.050 0.020 0.000 0.845 127 N CB -0.212 38.287 38.487 0.020 0.000 1.031 127 N HN 0.099 nan 8.380 nan 0.000 0.425 128 R N 0.788 121.292 120.500 0.007 0.000 2.276 128 R HA -0.004 4.391 4.340 0.091 0.000 0.243 128 R C 1.255 177.579 176.300 0.040 0.000 1.161 128 R CA 0.774 56.886 56.100 0.020 0.000 1.007 128 R CB -0.347 29.955 30.300 0.003 0.000 0.867 128 R HN 0.373 nan 8.270 nan 0.000 0.472 129 L N -0.220 121.026 121.223 0.037 0.000 2.766 129 L HA 0.159 4.553 4.340 0.091 0.000 0.242 129 L C -0.096 176.817 176.870 0.072 0.000 1.136 129 L CA -0.048 54.827 54.840 0.059 0.000 0.933 129 L CB 0.373 42.459 42.059 0.045 0.000 1.241 129 L HN 0.028 nan 8.230 nan 0.000 0.522 130 S N 0.643 116.380 115.700 0.062 0.000 3.829 130 S HA 0.289 4.813 4.470 0.091 0.000 0.250 130 S C 0.333 174.985 174.600 0.087 0.000 1.263 130 S CA -0.076 58.169 58.200 0.073 0.000 0.955 130 S CB -0.672 62.563 63.200 0.058 0.000 1.611 130 S HN 0.457 nan 8.310 nan 0.000 0.483 131 T N -1.575 113.050 114.554 0.119 0.000 2.654 131 T HA 0.559 4.963 4.350 0.091 0.000 0.303 131 T C -0.082 174.746 174.700 0.213 0.000 1.656 131 T CA -0.388 61.800 62.100 0.146 0.000 0.971 131 T CB 0.515 69.441 68.868 0.097 0.000 1.811 131 T HN 0.993 nan 8.240 nan 0.000 0.483 132 C N -0.263 119.150 119.300 0.189 0.000 3.188 132 C HA 1.024 5.538 4.460 0.091 0.000 0.379 132 C C 0.161 175.162 174.990 0.018 0.000 2.263 132 C CA 0.313 59.441 59.018 0.183 0.000 1.616 132 C CB 0.215 28.005 27.740 0.083 0.000 2.632 132 C HN 1.646 nan 8.230 nan 0.000 0.488 141 I N 0.434 120.882 120.570 -0.204 0.000 2.584 141 I HA -0.119 4.105 4.170 0.091 0.000 0.255 141 I C 1.605 177.753 176.117 0.051 0.000 1.145 141 I CA 0.768 62.030 61.300 -0.065 0.000 1.462 141 I CB -0.097 37.876 38.000 -0.046 0.000 1.102 141 I HN 0.527 nan 8.210 nan 0.000 0.433 142 Q N 0.638 120.550 119.800 0.187 0.000 2.181 142 Q HA -0.202 4.193 4.340 0.091 0.000 0.205 142 Q C 2.106 178.120 176.000 0.024 0.000 0.980 142 Q CA 1.490 57.347 55.803 0.091 0.000 0.862 142 Q CB -0.231 28.575 28.738 0.113 0.000 0.905 142 Q HN 0.300 nan 8.270 nan 0.000 0.429 143 R N -0.119 120.410 120.500 0.049 0.000 2.211 143 R HA -0.159 4.236 4.340 0.091 0.000 0.240 143 R C 1.168 177.455 176.300 -0.020 0.000 1.144 143 R CA 1.519 57.629 56.100 0.016 0.000 0.992 143 R CB -0.119 30.203 30.300 0.035 0.000 0.869 143 R HN 0.372 nan 8.270 nan 0.000 0.462 144 N N -1.001 117.677 118.700 -0.037 0.000 2.420 144 N HA -0.031 4.763 4.740 0.091 0.000 0.185 144 N C 1.574 177.001 175.510 -0.138 0.000 1.033 144 N CA 0.499 53.499 53.050 -0.083 0.000 0.879 144 N CB -0.218 38.215 38.487 -0.089 0.000 1.071 144 N HN -0.143 nan 8.380 nan 0.000 0.437 145 V N 1.230 121.063 119.914 -0.134 0.000 2.324 145 V HA -0.266 3.909 4.120 0.091 0.000 0.250 145 V C 2.460 178.410 176.094 -0.240 0.000 1.060 145 V CA 1.771 63.958 62.300 -0.187 0.000 1.042 145 V CB -0.578 31.160 31.823 -0.142 0.000 0.650 145 V HN 0.280 nan 8.190 nan 0.000 0.450 146 Q N 0.274 119.975 119.800 -0.165 0.000 2.084 146 Q HA -0.206 4.189 4.340 0.091 0.000 0.202 146 Q C 2.122 178.013 176.000 -0.181 0.000 0.978 146 Q CA 1.807 57.508 55.803 -0.169 0.000 0.844 146 Q CB -0.343 28.343 28.738 -0.086 0.000 0.898 146 Q HN 0.483 nan 8.270 nan 0.000 0.426 147 K N -0.015 120.299 120.400 -0.142 0.000 2.044 147 K HA -0.163 4.212 4.320 0.091 0.000 0.210 147 K C 1.939 178.436 176.600 -0.172 0.000 1.049 147 K CA 1.498 57.708 56.287 -0.128 0.000 0.927 147 K CB -0.631 31.806 32.500 -0.106 0.000 0.713 147 K HN 0.354 nan 8.250 nan 0.000 0.443 148 L N 0.561 121.644 121.223 -0.233 0.000 2.017 148 L HA -0.250 4.145 4.340 0.091 0.000 0.208 148 L C 1.846 178.479 176.870 -0.396 0.000 1.073 148 L CA 1.689 56.364 54.840 -0.275 0.000 0.745 148 L CB -0.199 41.679 42.059 -0.302 0.000 0.894 148 L HN 0.109 nan 8.230 nan 0.000 0.432 149 K N -0.343 119.674 120.400 -0.637 0.000 2.032 149 K HA -0.185 4.189 4.320 0.091 0.000 0.209 149 K C 1.761 178.186 176.600 -0.291 0.000 1.048 149 K CA 1.763 57.512 56.287 -0.897 0.000 0.927 149 K CB -0.322 31.687 32.500 -0.819 0.000 0.712 149 K HN 0.357 nan 8.250 nan 0.000 0.441 150 D N 0.173 120.459 120.400 -0.190 0.000 2.178 150 D HA -0.098 4.597 4.640 0.091 0.000 0.202 150 D C 1.858 178.127 176.300 -0.053 0.000 0.974 150 D CA 1.188 55.140 54.000 -0.081 0.000 0.841 150 D CB -0.307 40.451 40.800 -0.070 0.000 0.953 150 D HN 0.151 nan 8.370 nan 0.000 0.478 151 T N 0.506 115.013 114.554 -0.079 0.000 2.674 151 T HA -0.097 4.308 4.350 0.091 0.000 0.265 151 T C 2.267 176.966 174.700 -0.002 0.000 1.039 151 T CA 0.794 62.867 62.100 -0.044 0.000 1.150 151 T CB -0.370 68.461 68.868 -0.062 0.000 0.864 151 T HN -0.031 nan 8.240 nan 0.000 0.427 152 V N 1.196 121.123 119.914 0.022 0.000 2.392 152 V HA -0.209 3.966 4.120 0.091 0.000 0.249 152 V C 2.404 178.565 176.094 0.112 0.000 1.059 152 V CA 1.743 64.112 62.300 0.116 0.000 1.051 152 V CB -0.471 31.544 31.823 0.320 0.000 0.658 152 V HN 0.379 nan 8.190 nan 0.000 0.455 153 K N -0.099 120.361 120.400 0.099 0.000 2.076 153 K HA -0.065 4.309 4.320 0.091 0.000 0.204 153 K C 2.268 178.895 176.600 0.045 0.000 1.051 153 K CA 0.766 57.102 56.287 0.081 0.000 0.949 153 K CB -0.288 32.260 32.500 0.080 0.000 0.726 153 K HN 0.194 nan 8.250 nan 0.000 0.443 154 K N 1.050 121.466 120.400 0.026 0.000 2.063 154 K HA -0.112 4.263 4.320 0.091 0.000 0.208 154 K C 1.710 178.322 176.600 0.019 0.000 1.048 154 K CA 1.357 57.653 56.287 0.015 0.000 0.928 154 K CB -0.199 32.303 32.500 0.003 0.000 0.713 154 K HN 0.156 nan 8.250 nan 0.000 0.442 155 L N 0.400 121.637 121.223 0.024 0.000 2.549 155 L HA -0.067 4.328 4.340 0.091 0.000 0.229 155 L C 1.627 178.517 176.870 0.032 0.000 1.158 155 L CA 0.511 55.366 54.840 0.025 0.000 0.842 155 L CB -0.737 41.339 42.059 0.028 0.000 0.952 155 L HN 0.492 nan 8.230 nan 0.000 0.452 156 G N 0.702 109.524 108.800 0.037 0.000 2.685 156 G HA2 -0.482 3.533 3.960 0.091 0.000 0.329 156 G HA3 -0.482 3.533 3.960 0.091 0.000 0.329 156 G C 0.826 175.751 174.900 0.041 0.000 1.271 156 G CA 0.923 46.046 45.100 0.038 0.000 1.003 156 G HN 0.376 nan 8.290 nan 0.000 0.549 157 E N 0.513 120.734 120.200 0.035 0.000 2.153 157 E HA -0.026 4.378 4.350 0.091 0.000 0.194 157 E C 2.875 179.505 176.600 0.050 0.000 0.988 157 E CA 1.695 58.118 56.400 0.038 0.000 0.811 157 E CB -0.142 29.576 29.700 0.030 0.000 0.746 157 E HN 0.572 nan 8.360 nan 0.000 0.466 158 S N -1.164 114.562 115.700 0.045 0.000 2.527 158 S HA 0.036 4.561 4.470 0.091 0.000 0.222 158 S C 1.971 176.599 174.600 0.047 0.000 0.985 158 S CA 0.442 58.671 58.200 0.048 0.000 0.921 158 S CB 0.337 63.559 63.200 0.036 0.000 0.772 158 S HN 0.283 nan 8.310 nan 0.000 0.529 159 G N 1.757 110.587 108.800 0.049 0.000 2.403 159 G HA2 -0.062 3.952 3.960 0.091 0.000 0.216 159 G HA3 -0.062 3.952 3.960 0.091 0.000 0.216 159 G C 1.314 176.254 174.900 0.066 0.000 1.154 159 G CA 0.562 45.697 45.100 0.058 0.000 0.784 159 G HN 0.618 nan 8.290 nan 0.000 0.538 160 E N 0.216 120.453 120.200 0.062 0.000 2.051 160 E HA -0.079 4.326 4.350 0.091 0.000 0.192 160 E C 2.492 179.135 176.600 0.072 0.000 0.991 160 E CA 0.617 57.052 56.400 0.057 0.000 0.799 160 E CB -0.088 29.649 29.700 0.062 0.000 0.748 160 E HN 0.227 nan 8.360 nan 0.000 0.449 161 I N 1.734 122.362 120.570 0.098 0.000 2.113 161 I HA -0.341 3.884 4.170 0.091 0.000 0.242 161 I C 2.435 178.559 176.117 0.013 0.000 1.064 161 I CA 1.694 63.055 61.300 0.102 0.000 1.320 161 I CB -0.975 37.092 38.000 0.111 0.000 1.028 161 I HN 0.128 nan 8.210 nan 0.000 0.406 162 K N 0.831 121.241 120.400 0.018 0.000 2.057 162 K HA -0.152 4.223 4.320 0.091 0.000 0.207 162 K C 2.205 178.794 176.600 -0.019 0.000 1.049 162 K CA 1.578 57.862 56.287 -0.006 0.000 0.931 162 K CB -0.075 32.430 32.500 0.008 0.000 0.714 162 K HN 0.250 nan 8.250 nan 0.000 0.440 163 A N 1.315 124.140 122.820 0.008 0.000 1.908 163 A HA -0.153 4.222 4.320 0.091 0.000 0.218 163 A C 2.068 179.625 177.584 -0.044 0.000 1.181 163 A CA 1.677 53.722 52.037 0.012 0.000 0.627 163 A CB -0.586 18.442 19.000 0.048 0.000 0.818 163 A HN 0.386 nan 8.150 nan 0.000 0.445 164 I N -0.503 120.022 120.570 -0.075 0.000 2.353 164 I HA -0.110 4.114 4.170 0.091 0.000 0.248 164 I C 2.497 178.485 176.117 -0.214 0.000 1.119 164 I CA 0.919 62.125 61.300 -0.158 0.000 1.417 164 I CB -0.491 37.368 38.000 -0.234 0.000 1.078 164 I HN 0.371 nan 8.210 nan 0.000 0.421 165 G N 0.246 108.936 108.800 -0.184 0.000 2.625 165 G HA2 -0.124 3.890 3.960 0.091 0.000 0.214 165 G HA3 -0.124 3.890 3.960 0.091 0.000 0.214 165 G C 1.199 176.006 174.900 -0.155 0.000 1.132 165 G CA 0.304 45.296 45.100 -0.180 0.000 0.782 165 G HN 0.446 nan 8.290 nan 0.000 0.538 166 E N -0.407 119.718 120.200 -0.126 0.000 2.603 166 E HA 0.251 4.656 4.350 0.091 0.000 0.211 166 E C 1.799 178.335 176.600 -0.107 0.000 0.995 166 E CA -0.366 55.971 56.400 -0.105 0.000 0.990 166 E CB 0.352 30.021 29.700 -0.053 0.000 1.036 166 E HN 0.321 nan 8.360 nan 0.000 0.475 167 L N 1.783 122.924 121.223 -0.136 0.000 2.083 167 L HA -0.212 4.183 4.340 0.091 0.000 0.209 167 L C 2.295 179.094 176.870 -0.119 0.000 1.083 167 L CA 1.503 56.290 54.840 -0.088 0.000 0.752 167 L CB -0.603 41.400 42.059 -0.093 0.000 0.899 167 L HN 0.246 nan 8.230 nan 0.000 0.433 168 D N 0.586 120.755 120.400 -0.384 0.000 2.123 168 D HA -0.244 4.451 4.640 0.091 0.000 0.196 168 D C 2.145 178.245 176.300 -0.332 0.000 0.992 168 D CA 1.493 55.001 54.000 -0.820 0.000 0.833 168 D CB -0.656 39.210 40.800 -1.557 0.000 0.954 168 D HN 0.317 nan 8.370 nan 0.000 0.455 169 L N -0.667 120.451 121.223 -0.174 0.000 2.027 169 L HA -0.090 4.305 4.340 0.091 0.000 0.206 169 L C 2.651 179.559 176.870 0.064 0.000 1.074 169 L CA 0.668 55.498 54.840 -0.017 0.000 0.745 169 L CB -0.500 41.553 42.059 -0.010 0.000 0.898 169 L HN 0.090 nan 8.230 nan 0.000 0.433 170 L N -0.381 120.876 121.223 0.058 0.000 2.042 170 L HA -0.254 4.141 4.340 0.091 0.000 0.210 170 L C 2.324 179.288 176.870 0.155 0.000 1.076 170 L CA 1.703 56.598 54.840 0.091 0.000 0.749 170 L CB -0.697 41.402 42.059 0.068 0.000 0.893 170 L HN 0.079 nan 8.230 nan 0.000 0.432 171 F N -0.417 119.578 119.950 0.075 0.000 1.997 171 F HA -0.312 4.275 4.527 0.100 0.000 0.296 171 F C 2.457 178.329 175.800 0.119 0.000 1.160 171 F CA 2.292 60.429 58.000 0.228 0.000 1.176 171 F CB -0.309 38.827 39.000 0.227 0.000 0.964 171 F HN 0.036 nan 8.300 nan 0.000 0.484 172 M N -0.182 119.670 119.600 0.420 0.000 2.116 172 M HA -0.278 4.256 4.480 0.091 0.000 0.255 172 M C 2.460 178.731 176.300 -0.048 0.000 1.075 172 M CA 1.949 57.380 55.300 0.219 0.000 1.087 172 M CB -1.741 31.012 32.600 0.256 0.000 1.340 172 M HN 0.345 nan 8.290 nan 0.000 0.402 173 S N 0.136 115.831 115.700 -0.008 0.000 2.345 173 S HA -0.052 4.472 4.470 0.091 0.000 0.219 173 S C 1.804 176.329 174.600 -0.126 0.000 1.031 173 S CA 0.523 58.709 58.200 -0.023 0.000 0.984 173 S CB -0.152 63.136 63.200 0.147 0.000 0.874 173 S HN 0.255 nan 8.310 nan 0.000 0.451 174 L N 2.752 123.899 121.223 -0.126 0.000 2.010 174 L HA -0.167 4.228 4.340 0.091 0.000 0.219 174 L C 2.489 179.017 176.870 -0.570 0.000 1.077 174 L CA 2.217 56.949 54.840 -0.179 0.000 0.773 174 L CB -1.380 40.686 42.059 0.013 0.000 0.892 174 L HN 0.403 nan 8.230 nan 0.000 0.436 175 R N -0.294 119.471 120.500 -1.225 0.000 2.113 175 R HA -0.211 4.184 4.340 0.091 0.000 0.231 175 R C 1.891 177.824 176.300 -0.611 0.000 1.129 175 R CA 2.166 57.348 56.100 -1.529 0.000 0.915 175 R CB -0.416 29.077 30.300 -1.344 0.000 0.837 175 R HN 0.453 nan 8.270 nan 0.000 0.430 176 N N 0.540 119.007 118.700 -0.388 0.000 2.348 176 N HA -0.166 4.629 4.740 0.091 0.000 0.185 176 N C 1.349 176.738 175.510 -0.202 0.000 1.019 176 N CA 1.508 54.415 53.050 -0.239 0.000 0.880 176 N CB -0.317 38.052 38.487 -0.198 0.000 0.965 176 N HN 0.467 nan 8.380 nan 0.000 0.437 177 A N -0.671 122.030 122.820 -0.199 0.000 2.132 177 A HA 0.196 4.571 4.320 0.091 0.000 0.213 177 A C 0.931 178.469 177.584 -0.077 0.000 1.154 177 A CA 0.126 52.094 52.037 -0.115 0.000 0.753 177 A CB 0.147 19.119 19.000 -0.047 0.000 0.826 177 A HN 0.319 nan 8.150 nan 0.000 0.469 178 c N 0.000 118.535 118.600 -0.108 0.000 2.653 178 c HA 0.000 4.625 4.570 0.091 0.000 0.325 178 c CA 0.000 56.311 56.329 -0.031 0.000 1.963 178 c CB 0.000 42.533 42.510 0.039 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568