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 2z5c_1_F DATA FIRST_RESID 33 DATA SEQUENCE LGSTAIGIAT KEGVVLGVEK RXXXXXXXXX XXEKIVEIDR HIGCAMSXXT DATA SEQUENCE ADARSMIEHA RTAAVTHNLY YDEDINVESL TQSVCDLALR FXXXXXXXXX DATA SEQUENCE XXXXXXXVAL LIAGHDADDG YQLFHAEPSG TFYRYNAKAI GSGSEGAQAE DATA SEQUENCE LLNEWHSSLT LKEAELLVLK ILKQVMEEKL DENNAQLSCI TKQDGFKIYD DATA SEQUENCE NEKTAELIKE LKEKEAAE 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.873 176.870 0.005 0.000 1.165 33 L CA 0.000 54.843 54.840 0.005 0.000 0.813 33 L CB 0.000 42.061 42.059 0.004 0.000 0.961 34 G N 0.303 109.107 108.800 0.006 0.000 2.442 34 G HA2 0.353 4.313 3.960 -0.000 0.000 0.249 34 G HA3 0.353 4.313 3.960 -0.000 0.000 0.249 34 G C -0.068 174.833 174.900 0.001 0.000 1.263 34 G CA 0.241 45.345 45.100 0.006 0.000 0.846 34 G HN 0.316 nan 8.290 nan 0.000 0.555 35 S N 0.336 116.036 115.700 0.001 0.000 2.646 35 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 35 S C 0.742 175.336 174.600 -0.009 0.000 1.222 35 S CA -0.533 57.665 58.200 -0.003 0.000 1.014 35 S CB 0.795 63.995 63.200 -0.000 0.000 0.991 35 S HN 0.585 nan 8.310 nan 0.000 0.533 36 T N 3.027 117.573 114.554 -0.012 0.000 2.916 36 T HA 0.544 4.894 4.350 -0.000 0.000 0.303 36 T C -0.198 174.489 174.700 -0.022 0.000 1.025 36 T CA 0.182 62.269 62.100 -0.021 0.000 1.142 36 T CB 0.551 69.409 68.868 -0.018 0.000 0.947 36 T HN 0.884 nan 8.240 nan 0.000 0.544 37 A N 3.665 126.464 122.820 -0.036 0.000 2.488 37 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 37 A C -1.118 176.433 177.584 -0.055 0.000 1.045 37 A CA -0.662 51.354 52.037 -0.035 0.000 0.703 37 A CB 1.088 20.072 19.000 -0.027 0.000 1.271 37 A HN 0.772 nan 8.150 nan 0.000 0.400 38 I N 1.527 122.071 120.570 -0.043 0.000 2.533 38 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 38 I C 0.446 176.541 176.117 -0.036 0.000 1.056 38 I CA -0.397 60.872 61.300 -0.050 0.000 1.057 38 I CB 2.660 40.639 38.000 -0.035 0.000 1.240 38 I HN 0.798 nan 8.210 nan 0.000 0.423 39 G N 6.675 115.446 108.800 -0.048 0.000 2.566 39 G HA2 0.821 4.780 3.960 -0.000 0.000 0.311 39 G HA3 0.821 4.780 3.960 -0.000 0.000 0.311 39 G C -1.152 173.733 174.900 -0.025 0.000 1.322 39 G CA -0.382 44.705 45.100 -0.023 0.000 0.969 39 G HN 0.450 nan 8.290 nan 0.000 0.490 40 I N 1.732 122.310 120.570 0.014 0.000 2.468 40 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 40 I C 0.422 176.589 176.117 0.084 0.000 1.039 40 I CA -0.846 60.485 61.300 0.052 0.000 1.074 40 I CB 2.023 40.098 38.000 0.124 0.000 1.228 40 I HN 0.610 nan 8.210 nan 0.000 0.436 41 A N 4.542 127.404 122.820 0.070 0.000 2.340 41 A HA 0.813 5.133 4.320 -0.000 0.000 0.268 41 A C 0.198 177.946 177.584 0.273 0.000 1.100 41 A CA -0.055 52.056 52.037 0.124 0.000 0.803 41 A CB 0.815 19.853 19.000 0.064 0.000 1.043 41 A HN 0.765 nan 8.150 nan 0.000 0.488 42 T N -1.536 113.084 114.554 0.110 0.000 2.654 42 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 42 T C 0.464 175.134 174.700 -0.050 0.000 1.062 42 T CA -0.214 61.919 62.100 0.056 0.000 1.041 42 T CB 1.115 69.941 68.868 -0.069 0.000 1.417 42 T HN 0.589 nan 8.240 nan 0.000 0.510 43 K N 0.481 120.849 120.400 -0.053 0.000 2.404 43 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 43 K C 0.464 176.973 176.600 -0.152 0.000 1.023 43 K CA 0.433 56.728 56.287 0.014 0.000 1.094 43 K CB -0.201 32.349 32.500 0.084 0.000 0.841 43 K HN 0.927 nan 8.250 nan 0.000 0.523 44 E N 0.112 120.092 120.200 -0.367 0.000 4.052 44 E HA 0.412 4.762 4.350 -0.000 0.000 0.219 44 E C -0.512 175.767 176.600 -0.535 0.000 1.166 44 E CA -0.656 55.520 56.400 -0.374 0.000 1.338 44 E CB 0.213 29.841 29.700 -0.120 0.000 1.212 44 E HN 0.233 nan 8.360 nan 0.000 0.432 45 G N 0.209 108.259 108.800 -1.249 0.000 2.770 45 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 45 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 45 G C -0.692 174.056 174.900 -0.254 0.000 1.180 45 G CA -0.593 44.187 45.100 -0.534 0.000 0.767 45 G HN 0.265 nan 8.290 nan 0.000 0.646 46 V N 0.904 120.848 119.914 0.050 0.000 2.617 46 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 46 V C 0.576 176.712 176.094 0.070 0.000 1.048 46 V CA -0.858 61.500 62.300 0.097 0.000 0.964 46 V CB 1.792 33.728 31.823 0.189 0.000 1.004 46 V HN 0.977 nan 8.190 nan 0.000 0.466 47 V N 5.153 125.093 119.914 0.042 0.000 2.407 47 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 47 V C -0.713 175.375 176.094 -0.011 0.000 1.018 47 V CA -0.500 61.798 62.300 -0.003 0.000 0.842 47 V CB 1.500 33.324 31.823 0.001 0.000 0.996 47 V HN 0.531 nan 8.190 nan 0.000 0.426 48 L N 4.528 125.731 121.223 -0.034 0.000 2.295 48 L HA 0.888 5.228 4.340 -0.000 0.000 0.285 48 L C 0.592 177.421 176.870 -0.068 0.000 1.035 48 L CA 0.061 54.892 54.840 -0.015 0.000 0.806 48 L CB 1.420 43.514 42.059 0.058 0.000 1.214 48 L HN 0.736 nan 8.230 nan 0.000 0.426 49 G N 2.014 110.787 108.800 -0.044 0.000 2.620 49 G HA2 0.734 4.694 3.960 -0.000 0.000 0.301 49 G HA3 0.734 4.694 3.960 -0.000 0.000 0.301 49 G C -1.328 173.557 174.900 -0.025 0.000 1.347 49 G CA -0.474 44.598 45.100 -0.047 0.000 0.971 49 G HN 0.580 nan 8.290 nan 0.000 0.488 50 V N -1.413 118.490 119.914 -0.019 0.000 3.181 50 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 50 V C -0.486 175.605 176.094 -0.005 0.000 1.214 50 V CA -1.281 61.013 62.300 -0.010 0.000 1.053 50 V CB 1.989 33.811 31.823 -0.002 0.000 1.069 50 V HN 0.795 nan 8.190 nan 0.000 0.441 51 E N 0.889 121.087 120.200 -0.003 0.000 2.105 51 E HA 0.250 4.600 4.350 -0.000 0.000 0.285 51 E C 0.539 177.141 176.600 0.004 0.000 1.055 51 E CA -0.372 56.029 56.400 0.000 0.000 0.843 51 E CB 1.435 31.134 29.700 -0.001 0.000 1.067 51 E HN 0.735 nan 8.360 nan 0.000 0.398 52 K N 3.527 123.931 120.400 0.006 0.000 2.057 52 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 52 K C 1.252 177.857 176.600 0.009 0.000 1.049 52 K CA 0.764 57.056 56.287 0.009 0.000 0.931 52 K CB 0.005 32.512 32.500 0.012 0.000 0.714 52 K HN 0.333 nan 8.250 nan 0.000 0.440 66 K N 3.211 123.627 120.400 0.026 0.000 2.438 66 K HA 0.424 4.744 4.320 -0.000 0.000 0.206 66 K C -0.124 176.494 176.600 0.031 0.000 1.081 66 K CA 0.065 56.365 56.287 0.022 0.000 1.053 66 K CB 0.835 33.344 32.500 0.016 0.000 0.908 66 K HN 0.389 nan 8.250 nan 0.000 0.556 67 I N 1.423 122.023 120.570 0.051 0.000 2.418 67 I HA 0.278 4.447 4.170 -0.000 0.000 0.287 67 I C -1.177 175.000 176.117 0.100 0.000 1.008 67 I CA -1.134 60.219 61.300 0.088 0.000 1.104 67 I CB 2.126 40.205 38.000 0.131 0.000 1.264 67 I HN -0.285 nan 8.210 nan 0.000 0.438 68 V N 5.501 125.434 119.914 0.031 0.000 2.876 68 V HA 0.518 4.637 4.120 -0.000 0.000 0.312 68 V C -0.796 175.169 176.094 -0.215 0.000 1.085 68 V CA -0.386 61.901 62.300 -0.021 0.000 0.945 68 V CB 2.164 33.971 31.823 -0.027 0.000 1.017 68 V HN 0.868 nan 8.190 nan 0.000 0.428 69 E N 3.637 123.700 120.200 -0.229 0.000 2.259 69 E HA 0.374 4.724 4.350 -0.000 0.000 0.281 69 E C -0.142 176.299 176.600 -0.265 0.000 1.027 69 E CA -0.359 55.761 56.400 -0.467 0.000 0.838 69 E CB 1.704 31.279 29.700 -0.210 0.000 1.066 69 E HN 0.708 nan 8.360 nan 0.000 0.401 70 I N 2.957 123.345 120.570 -0.302 0.000 2.810 70 I HA 0.153 4.323 4.170 -0.000 0.000 0.262 70 I C 0.506 176.560 176.117 -0.104 0.000 1.131 70 I CA 0.604 61.801 61.300 -0.172 0.000 1.453 70 I CB 0.396 38.287 38.000 -0.181 0.000 1.161 70 I HN 0.578 nan 8.210 nan 0.000 0.444 71 D N -2.132 118.200 120.400 -0.113 0.000 2.677 71 D HA 0.262 4.902 4.640 -0.000 0.000 0.298 71 D C 0.518 176.877 176.300 0.098 0.000 1.250 71 D CA -0.587 53.438 54.000 0.041 0.000 0.888 71 D CB 1.251 42.159 40.800 0.182 0.000 1.397 71 D HN -0.270 nan 8.370 nan 0.000 0.461 72 R N -0.571 120.062 120.500 0.223 0.000 2.148 72 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 72 R C 1.111 177.593 176.300 0.303 0.000 1.103 72 R CA 1.053 57.290 56.100 0.228 0.000 0.983 72 R CB -0.134 30.270 30.300 0.174 0.000 0.874 72 R HN 0.433 nan 8.270 nan 0.000 0.451 73 H N -1.434 117.705 119.070 0.115 0.000 2.487 73 H HA 0.300 4.855 4.556 -0.000 0.000 0.290 73 H C -0.347 175.058 175.328 0.129 0.000 1.081 73 H CA -0.231 55.902 56.048 0.142 0.000 1.116 73 H CB -0.094 29.742 29.762 0.123 0.000 1.560 73 H HN 0.029 nan 8.280 nan 0.000 0.548 74 I N 0.616 121.072 120.570 -0.190 0.000 2.675 74 I HA 0.337 4.506 4.170 -0.000 0.000 0.284 74 I C -0.089 175.775 176.117 -0.421 0.000 1.285 74 I CA -0.755 60.363 61.300 -0.302 0.000 1.079 74 I CB 2.089 39.804 38.000 -0.476 0.000 1.318 74 I HN 0.240 nan 8.210 nan 0.000 0.439 75 G N 3.673 112.201 108.800 -0.454 0.000 2.705 75 G HA2 0.791 4.751 3.960 -0.000 0.000 0.299 75 G HA3 0.791 4.751 3.960 -0.000 0.000 0.299 75 G C -0.898 173.802 174.900 -0.333 0.000 1.315 75 G CA -0.629 43.903 45.100 -0.947 0.000 1.045 75 G HN 0.862 nan 8.290 nan 0.000 0.517 76 C N -2.113 117.042 119.300 -0.242 0.000 3.239 76 C HA 0.900 5.360 4.460 -0.000 0.000 0.329 76 C C -0.215 174.767 174.990 -0.014 0.000 1.252 76 C CA -0.313 58.661 59.018 -0.074 0.000 1.323 76 C CB 0.945 28.637 27.740 -0.080 0.000 1.663 76 C HN 1.506 nan 8.230 nan 0.000 0.487 77 A N 4.339 127.170 122.820 0.019 0.000 2.374 77 A HA 0.974 5.294 4.320 -0.000 0.000 0.317 77 A C -0.459 177.135 177.584 0.018 0.000 1.094 77 A CA -0.577 51.475 52.037 0.025 0.000 0.765 77 A CB 1.248 20.265 19.000 0.028 0.000 1.268 77 A HN 1.632 nan 8.150 nan 0.000 0.438 78 M N 0.551 120.159 119.600 0.014 0.000 2.619 78 M HA 0.662 5.142 4.480 -0.000 0.000 0.297 78 M C -0.142 176.166 176.300 0.012 0.000 1.229 78 M CA -0.572 54.737 55.300 0.015 0.000 0.860 78 M CB 1.690 34.296 32.600 0.010 0.000 1.741 78 M HN 0.472 nan 8.290 nan 0.000 0.462 83 A N 0.454 123.277 122.820 0.005 0.000 2.606 83 A HA 0.411 4.731 4.320 -0.000 0.000 0.230 83 A C 0.949 178.535 177.584 0.004 0.000 1.279 83 A CA 0.048 52.088 52.037 0.005 0.000 1.010 83 A CB 0.151 19.154 19.000 0.006 0.000 1.271 83 A HN 0.252 nan 8.150 nan 0.000 0.584 84 D N 0.961 121.362 120.400 0.003 0.000 2.363 84 D HA 0.184 4.824 4.640 -0.000 0.000 0.220 84 D C 1.651 177.949 176.300 -0.002 0.000 0.994 84 D CA 0.997 54.998 54.000 0.001 0.000 0.890 84 D CB 0.039 40.840 40.800 0.001 0.000 0.906 84 D HN 0.434 nan 8.370 nan 0.000 0.530 85 A N 1.087 123.906 122.820 -0.002 0.000 1.975 85 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 85 A C 2.020 179.603 177.584 -0.002 0.000 1.170 85 A CA 0.347 52.381 52.037 -0.005 0.000 0.656 85 A CB -0.079 18.918 19.000 -0.005 0.000 0.821 85 A HN -0.013 nan 8.150 nan 0.000 0.449 86 R N 1.071 121.572 120.500 0.002 0.000 2.154 86 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 86 R C 2.076 178.383 176.300 0.011 0.000 1.155 86 R CA 1.847 57.950 56.100 0.005 0.000 0.979 86 R CB -1.341 28.963 30.300 0.007 0.000 0.869 86 R HN 0.591 nan 8.270 nan 0.000 0.452 87 S N 0.945 116.652 115.700 0.011 0.000 2.395 87 S HA -0.007 4.462 4.470 -0.000 0.000 0.225 87 S C 2.067 176.687 174.600 0.033 0.000 1.027 87 S CA 0.805 59.018 58.200 0.021 0.000 0.965 87 S CB -0.145 63.059 63.200 0.008 0.000 0.812 87 S HN 0.181 nan 8.310 nan 0.000 0.482 88 M N 1.000 120.605 119.600 0.008 0.000 2.099 88 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 88 M C 1.814 178.133 176.300 0.031 0.000 1.067 88 M CA 1.222 56.524 55.300 0.003 0.000 1.124 88 M CB -0.334 32.248 32.600 -0.031 0.000 1.353 88 M HN 0.216 nan 8.290 nan 0.000 0.410 89 I N 0.199 120.774 120.570 0.007 0.000 2.163 89 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 89 I C 2.239 178.363 176.117 0.012 0.000 1.085 89 I CA 1.821 63.118 61.300 -0.004 0.000 1.347 89 I CB -1.434 36.557 38.000 -0.015 0.000 1.044 89 I HN 0.405 nan 8.210 nan 0.000 0.408 90 E N 0.031 120.248 120.200 0.027 0.000 2.077 90 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 90 E C 2.274 178.894 176.600 0.033 0.000 0.989 90 E CA 1.485 57.900 56.400 0.025 0.000 0.800 90 E CB -0.148 29.568 29.700 0.027 0.000 0.746 90 E HN 0.541 nan 8.360 nan 0.000 0.452 91 H N -0.226 118.828 119.070 -0.027 0.000 2.256 91 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 91 H C 1.855 177.161 175.328 -0.036 0.000 1.071 91 H CA 2.299 58.330 56.048 -0.029 0.000 1.280 91 H CB -0.494 29.247 29.762 -0.035 0.000 1.370 91 H HN 0.247 nan 8.280 nan 0.000 0.490 92 A N 1.360 124.238 122.820 0.097 0.000 1.900 92 A HA -0.391 3.929 4.320 -0.000 0.000 0.225 92 A C 2.408 179.962 177.584 -0.051 0.000 1.414 92 A CA 2.716 54.752 52.037 -0.001 0.000 0.702 92 A CB -1.005 17.981 19.000 -0.023 0.000 0.845 92 A HN 0.606 nan 8.150 nan 0.000 0.478 93 R N -1.514 118.962 120.500 -0.041 0.000 2.096 93 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 93 R C 2.357 178.636 176.300 -0.035 0.000 1.139 93 R CA 1.915 57.996 56.100 -0.032 0.000 0.952 93 R CB -1.082 29.204 30.300 -0.023 0.000 0.854 93 R HN 0.672 nan 8.270 nan 0.000 0.436 94 T N 1.067 115.577 114.554 -0.073 0.000 2.684 94 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 94 T C 1.998 176.648 174.700 -0.084 0.000 1.036 94 T CA 1.569 63.615 62.100 -0.089 0.000 1.148 94 T CB -0.286 68.487 68.868 -0.158 0.000 0.863 94 T HN 0.420 nan 8.240 nan 0.000 0.436 95 A N 1.530 124.267 122.820 -0.138 0.000 1.873 95 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 95 A C 2.695 180.296 177.584 0.028 0.000 1.186 95 A CA 1.847 53.834 52.037 -0.083 0.000 0.616 95 A CB -1.259 17.674 19.000 -0.113 0.000 0.823 95 A HN 0.507 nan 8.150 nan 0.000 0.442 96 A N -0.429 122.406 122.820 0.025 0.000 1.873 96 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 96 A C 2.248 179.912 177.584 0.133 0.000 1.193 96 A CA 2.165 54.258 52.037 0.093 0.000 0.629 96 A CB -1.161 17.883 19.000 0.074 0.000 0.826 96 A HN 0.485 nan 8.150 nan 0.000 0.447 97 V N -0.137 119.827 119.914 0.083 0.000 2.343 97 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 97 V C 2.726 178.887 176.094 0.110 0.000 1.051 97 V CA 2.415 64.762 62.300 0.079 0.000 1.036 97 V CB -1.467 30.383 31.823 0.044 0.000 0.654 97 V HN 0.641 nan 8.190 nan 0.000 0.451 98 T N -0.789 113.841 114.554 0.127 0.000 2.652 98 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 98 T C 1.880 176.748 174.700 0.279 0.000 1.039 98 T CA 2.252 64.473 62.100 0.201 0.000 1.153 98 T CB -0.452 68.481 68.868 0.109 0.000 0.863 98 T HN 0.688 nan 8.240 nan 0.000 0.428 99 H N 1.650 120.826 119.070 0.176 0.000 2.319 99 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 99 H C 2.352 177.846 175.328 0.276 0.000 1.092 99 H CA 2.057 58.263 56.048 0.263 0.000 1.302 99 H CB -0.401 29.466 29.762 0.175 0.000 1.373 99 H HN 0.255 nan 8.280 nan 0.000 0.497 100 N N 0.046 118.862 118.700 0.193 0.000 2.058 100 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 100 N C 2.056 177.559 175.510 -0.011 0.000 1.037 100 N CA 1.417 54.523 53.050 0.093 0.000 0.848 100 N CB -0.609 37.933 38.487 0.092 0.000 1.021 100 N HN 0.414 nan 8.380 nan 0.000 0.422 101 L N -0.128 121.076 121.223 -0.031 0.000 1.990 101 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 101 L C 1.783 178.426 176.870 -0.378 0.000 1.072 101 L CA 1.791 56.514 54.840 -0.195 0.000 0.755 101 L CB -1.012 40.909 42.059 -0.231 0.000 0.889 101 L HN 0.285 nan 8.230 nan 0.000 0.432 102 Y N -2.629 117.535 120.300 -0.227 0.000 2.439 102 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 102 Y C 1.556 177.072 175.900 -0.640 0.000 1.130 102 Y CA 1.320 59.162 58.100 -0.431 0.000 1.254 102 Y CB -0.134 38.023 38.460 -0.504 0.000 1.000 102 Y HN 0.227 nan 8.280 nan 0.000 0.554 103 Y N -1.560 118.639 120.300 -0.168 0.000 2.444 103 Y HA 0.143 4.692 4.550 -0.000 0.000 0.252 103 Y C 0.570 176.395 175.900 -0.126 0.000 1.091 103 Y CA -0.255 57.726 58.100 -0.198 0.000 1.276 103 Y CB 0.406 38.608 38.460 -0.430 0.000 1.170 103 Y HN -0.079 nan 8.280 nan 0.000 0.517 104 D N 1.759 122.155 120.400 -0.005 0.000 2.723 104 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 104 D C -0.225 176.089 176.300 0.024 0.000 1.138 104 D CA 1.386 55.381 54.000 -0.008 0.000 0.676 104 D CB -0.755 40.031 40.800 -0.023 0.000 1.069 104 D HN 0.685 nan 8.370 nan 0.000 0.430 105 E N -1.144 119.084 120.200 0.046 0.000 2.445 105 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 105 E C -1.216 175.402 176.600 0.031 0.000 1.018 105 E CA -0.983 55.442 56.400 0.041 0.000 0.816 105 E CB 0.760 30.504 29.700 0.074 0.000 1.356 105 E HN -0.126 nan 8.360 nan 0.000 0.462 106 D N 1.220 121.554 120.400 -0.110 0.000 2.399 106 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 106 D C 0.042 176.293 176.300 -0.081 0.000 1.133 106 D CA -0.021 53.744 54.000 -0.392 0.000 0.890 106 D CB 0.692 40.934 40.800 -0.930 0.000 1.201 106 D HN 0.386 nan 8.370 nan 0.000 0.432 107 I N 1.547 122.147 120.570 0.050 0.000 2.581 107 I HA -0.021 4.149 4.170 -0.000 0.000 0.288 107 I C 0.657 176.834 176.117 0.099 0.000 1.047 107 I CA -0.454 60.828 61.300 -0.031 0.000 1.374 107 I CB 0.562 38.520 38.000 -0.069 0.000 1.423 107 I HN 0.210 nan 8.210 nan 0.000 0.549 108 N N 5.618 124.255 118.700 -0.106 0.000 2.417 108 N HA -0.052 4.688 4.740 -0.000 0.000 0.272 108 N C 0.976 176.443 175.510 -0.072 0.000 1.304 108 N CA 0.013 53.024 53.050 -0.065 0.000 0.906 108 N CB 1.040 39.449 38.487 -0.130 0.000 1.135 108 N HN 0.507 nan 8.380 nan 0.000 0.483 109 V N 3.556 123.459 119.914 -0.020 0.000 2.568 109 V HA -0.199 3.920 4.120 -0.000 0.000 0.253 109 V C 2.264 178.190 176.094 -0.280 0.000 1.072 109 V CA 1.572 63.817 62.300 -0.091 0.000 1.084 109 V CB -0.539 31.328 31.823 0.074 0.000 0.676 109 V HN 0.704 nan 8.190 nan 0.000 0.469 110 E N 0.045 120.145 120.200 -0.167 0.000 2.046 110 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 110 E C 2.503 178.873 176.600 -0.383 0.000 0.982 110 E CA 1.200 57.404 56.400 -0.327 0.000 0.800 110 E CB -0.077 29.663 29.700 0.067 0.000 0.756 110 E HN 0.532 nan 8.360 nan 0.000 0.449 111 S N 0.839 116.400 115.700 -0.232 0.000 2.365 111 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 111 S C 1.909 176.349 174.600 -0.267 0.000 1.039 111 S CA 0.812 58.880 58.200 -0.219 0.000 1.033 111 S CB -0.323 62.762 63.200 -0.192 0.000 0.887 111 S HN 0.308 nan 8.310 nan 0.000 0.447 112 L N 1.377 122.434 121.223 -0.277 0.000 2.042 112 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 112 L C 2.061 178.713 176.870 -0.364 0.000 1.076 112 L CA 2.218 56.903 54.840 -0.258 0.000 0.749 112 L CB -1.869 40.057 42.059 -0.221 0.000 0.893 112 L HN 0.352 nan 8.230 nan 0.000 0.432 113 T N -0.794 113.402 114.554 -0.597 0.000 2.951 113 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 113 T C 1.771 175.956 174.700 -0.858 0.000 1.073 113 T CA 0.960 62.579 62.100 -0.802 0.000 1.134 113 T CB 0.090 68.195 68.868 -1.271 0.000 0.884 113 T HN 0.365 nan 8.240 nan 0.000 0.479 114 Q N 0.726 120.087 119.800 -0.731 0.000 2.016 114 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 114 Q C 2.680 178.532 176.000 -0.246 0.000 0.978 114 Q CA 1.324 56.856 55.803 -0.451 0.000 0.833 114 Q CB -0.242 28.357 28.738 -0.232 0.000 0.895 114 Q HN 0.337 nan 8.270 nan 0.000 0.427 115 S N -0.871 114.715 115.700 -0.190 0.000 2.387 115 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 115 S C 1.731 176.299 174.600 -0.053 0.000 1.035 115 S CA 1.258 59.422 58.200 -0.061 0.000 1.014 115 S CB -0.085 63.107 63.200 -0.013 0.000 0.836 115 S HN 0.243 nan 8.310 nan 0.000 0.466 116 V N -0.286 119.553 119.914 -0.125 0.000 2.788 116 V HA -0.072 4.048 4.120 -0.000 0.000 0.251 116 V C 2.270 178.270 176.094 -0.157 0.000 1.068 116 V CA 1.048 63.271 62.300 -0.129 0.000 1.090 116 V CB -0.525 31.222 31.823 -0.126 0.000 0.710 116 V HN 0.589 nan 8.190 nan 0.000 0.467 117 C N -0.438 118.758 119.300 -0.174 0.000 2.475 117 C HA -0.074 4.385 4.460 -0.000 0.000 0.279 117 C C 2.593 177.543 174.990 -0.067 0.000 1.322 117 C CA 0.526 59.478 59.018 -0.110 0.000 1.734 117 C CB -0.669 27.027 27.740 -0.074 0.000 2.005 117 C HN 0.573 nan 8.230 nan 0.000 0.495 118 D N 0.774 121.132 120.400 -0.070 0.000 2.133 118 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 118 D C 2.096 178.355 176.300 -0.069 0.000 0.997 118 D CA 0.985 54.957 54.000 -0.046 0.000 0.840 118 D CB -0.344 40.430 40.800 -0.044 0.000 0.947 118 D HN 0.325 nan 8.370 nan 0.000 0.452 119 L N 0.501 121.635 121.223 -0.147 0.000 2.017 119 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 119 L C 2.332 179.148 176.870 -0.089 0.000 1.073 119 L CA 1.749 56.468 54.840 -0.201 0.000 0.745 119 L CB -0.787 41.040 42.059 -0.387 0.000 0.894 119 L HN -0.029 nan 8.230 nan 0.000 0.432 120 A N -0.419 122.365 122.820 -0.061 0.000 1.930 120 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 120 A C 2.224 179.861 177.584 0.088 0.000 1.175 120 A CA 1.040 53.078 52.037 0.003 0.000 0.627 120 A CB -0.644 18.337 19.000 -0.031 0.000 0.815 120 A HN 0.463 nan 8.150 nan 0.000 0.443 121 L N -0.488 120.773 121.223 0.063 0.000 2.129 121 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 121 L C 0.753 177.795 176.870 0.287 0.000 1.087 121 L CA 1.165 56.083 54.840 0.130 0.000 0.757 121 L CB -0.293 41.806 42.059 0.065 0.000 0.896 121 L HN 0.427 nan 8.230 nan 0.000 0.434 122 R N 0.524 121.117 120.500 0.155 0.000 3.171 122 R HA 0.237 4.577 4.340 -0.000 0.000 0.241 122 R C -0.090 176.238 176.300 0.047 0.000 1.421 122 R CA -0.434 55.696 56.100 0.050 0.000 1.444 122 R CB -0.426 29.857 30.300 -0.029 0.000 1.247 122 R HN 0.050 nan 8.270 nan 0.000 0.636 141 A N 1.898 124.729 122.820 0.018 0.000 2.274 141 A HA 0.810 5.130 4.320 -0.000 0.000 0.309 141 A C -0.858 176.769 177.584 0.072 0.000 1.226 141 A CA -0.174 51.894 52.037 0.052 0.000 0.853 141 A CB 0.482 19.541 19.000 0.098 0.000 1.146 141 A HN 0.476 nan 8.150 nan 0.000 0.518 142 L N 2.538 123.818 121.223 0.095 0.000 2.362 142 L HA 0.488 4.827 4.340 -0.000 0.000 0.271 142 L C -0.759 176.211 176.870 0.167 0.000 1.002 142 L CA -0.476 54.418 54.840 0.090 0.000 0.818 142 L CB 2.056 44.129 42.059 0.023 0.000 1.298 142 L HN 0.595 nan 8.230 nan 0.000 0.420 143 L N 4.316 125.600 121.223 0.102 0.000 2.313 143 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 143 L C -0.494 176.430 176.870 0.088 0.000 1.028 143 L CA -0.232 54.670 54.840 0.104 0.000 0.871 143 L CB 1.178 43.260 42.059 0.039 0.000 1.242 143 L HN 0.480 nan 8.230 nan 0.000 0.434 144 I N 2.929 123.575 120.570 0.126 0.000 2.365 144 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 144 I C 0.334 176.555 176.117 0.174 0.000 1.004 144 I CA -0.014 61.338 61.300 0.088 0.000 1.311 144 I CB 1.573 39.580 38.000 0.010 0.000 1.401 144 I HN 0.562 nan 8.210 nan 0.000 0.491 145 A N 4.852 127.741 122.820 0.115 0.000 2.359 145 A HA 0.894 5.213 4.320 -0.000 0.000 0.303 145 A C -0.356 177.310 177.584 0.137 0.000 1.066 145 A CA -0.389 51.745 52.037 0.161 0.000 0.730 145 A CB 1.424 20.519 19.000 0.160 0.000 1.211 145 A HN 0.824 nan 8.150 nan 0.000 0.439 146 G N 0.568 109.468 108.800 0.166 0.000 2.684 146 G HA2 0.547 4.506 3.960 -0.000 0.000 0.290 146 G HA3 0.547 4.506 3.960 -0.000 0.000 0.290 146 G C -1.692 173.309 174.900 0.168 0.000 1.425 146 G CA -0.472 44.703 45.100 0.125 0.000 0.822 146 G HN 0.872 nan 8.290 nan 0.000 0.482 147 H N 0.522 119.639 119.070 0.078 0.000 2.476 147 H HA 0.585 5.141 4.556 -0.000 0.000 0.328 147 H C -1.077 174.283 175.328 0.054 0.000 1.073 147 H CA -0.155 55.858 56.048 -0.060 0.000 1.229 147 H CB 2.043 31.677 29.762 -0.214 0.000 1.432 147 H HN 0.715 nan 8.280 nan 0.000 0.477 148 D N 2.458 122.580 120.400 -0.464 0.000 2.714 148 D HA 0.405 5.045 4.640 -0.000 0.000 0.278 148 D C -0.255 175.811 176.300 -0.389 0.000 1.102 148 D CA -0.622 53.262 54.000 -0.194 0.000 1.108 148 D CB 0.734 41.531 40.800 -0.006 0.000 1.444 148 D HN 0.334 nan 8.370 nan 0.000 0.568 149 A N -0.630 122.121 122.820 -0.114 0.000 2.423 149 A HA 0.244 4.564 4.320 -0.000 0.000 0.246 149 A C 0.509 178.059 177.584 -0.057 0.000 1.278 149 A CA -0.049 51.958 52.037 -0.051 0.000 0.903 149 A CB -0.305 18.709 19.000 0.023 0.000 0.997 149 A HN 0.423 nan 8.150 nan 0.000 0.510 150 D N -0.236 120.114 120.400 -0.083 0.000 2.490 150 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 150 D C -0.076 176.195 176.300 -0.049 0.000 0.979 150 D CA 0.843 54.815 54.000 -0.046 0.000 0.924 150 D CB 0.316 41.098 40.800 -0.030 0.000 1.075 150 D HN 0.214 nan 8.370 nan 0.000 0.488 151 D N -0.431 119.921 120.400 -0.080 0.000 2.760 151 D HA 0.316 4.956 4.640 -0.000 0.000 0.314 151 D C 0.997 177.228 176.300 -0.116 0.000 1.464 151 D CA 0.132 54.098 54.000 -0.057 0.000 0.797 151 D CB 0.842 41.637 40.800 -0.008 0.000 1.149 151 D HN 0.171 nan 8.370 nan 0.000 0.455 152 G N 0.959 109.598 108.800 -0.269 0.000 2.602 152 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.317 152 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.317 152 G C -0.070 174.560 174.900 -0.450 0.000 1.327 152 G CA -0.096 44.699 45.100 -0.508 0.000 0.971 152 G HN 0.294 nan 8.290 nan 0.000 0.540 153 Y N 1.613 121.915 120.300 0.004 0.000 2.610 153 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 153 Y C 1.266 177.173 175.900 0.012 0.000 1.201 153 Y CA 0.975 59.121 58.100 0.076 0.000 1.465 153 Y CB 0.506 39.055 38.460 0.150 0.000 1.283 153 Y HN 0.600 nan 8.280 nan 0.000 0.563 154 Q N 2.031 121.912 119.800 0.136 0.000 2.435 154 Q HA 0.647 4.987 4.340 -0.000 0.000 0.282 154 Q C -2.019 173.962 176.000 -0.032 0.000 1.020 154 Q CA -1.130 54.652 55.803 -0.035 0.000 0.820 154 Q CB 2.943 31.671 28.738 -0.017 0.000 1.436 154 Q HN 0.555 nan 8.270 nan 0.000 0.395 155 L N 1.502 122.580 121.223 -0.242 0.000 2.455 155 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 155 L C -2.073 174.661 176.870 -0.228 0.000 0.968 155 L CA -0.137 54.655 54.840 -0.080 0.000 0.827 155 L CB 1.525 43.563 42.059 -0.034 0.000 1.317 155 L HN 0.608 nan 8.230 nan 0.000 0.407 156 F N 2.607 122.652 119.950 0.158 0.000 2.603 156 F HA 0.506 5.032 4.527 -0.000 0.000 0.317 156 F C -0.492 175.469 175.800 0.269 0.000 1.066 156 F CA -0.617 57.537 58.000 0.256 0.000 0.941 156 F CB 1.856 40.974 39.000 0.197 0.000 1.291 156 F HN 0.518 nan 8.300 nan 0.000 0.472 157 H N 0.907 120.242 119.070 0.442 0.000 2.505 157 H HA 0.789 5.345 4.556 -0.000 0.000 0.338 157 H C -1.640 173.835 175.328 0.245 0.000 1.057 157 H CA -0.917 55.273 56.048 0.237 0.000 1.202 157 H CB 1.551 31.391 29.762 0.129 0.000 1.466 157 H HN 0.799 nan 8.280 nan 0.000 0.499 158 A N 5.281 128.102 122.820 0.002 0.000 2.291 158 A HA 0.277 4.597 4.320 -0.000 0.000 0.311 158 A C -0.396 177.037 177.584 -0.253 0.000 1.224 158 A CA -0.724 51.240 52.037 -0.121 0.000 0.821 158 A CB 0.899 19.871 19.000 -0.046 0.000 1.172 158 A HN 0.866 nan 8.150 nan 0.000 0.494 159 E N 2.814 122.814 120.200 -0.334 0.000 2.319 159 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 159 E C -1.593 174.936 176.600 -0.119 0.000 1.050 159 E CA -1.871 54.390 56.400 -0.232 0.000 0.878 159 E CB 1.213 30.780 29.700 -0.222 0.000 1.066 159 E HN 0.395 nan 8.360 nan 0.000 0.406 160 P HA -0.237 nan 4.420 nan 0.000 0.217 160 P C 1.301 178.551 177.300 -0.083 0.000 1.148 160 P CA 1.321 64.386 63.100 -0.058 0.000 0.828 160 P CB 0.100 31.777 31.700 -0.037 0.000 0.783 161 S N -1.045 114.591 115.700 -0.107 0.000 2.420 161 S HA -0.087 4.383 4.470 -0.000 0.000 0.237 161 S C 1.838 176.360 174.600 -0.129 0.000 1.023 161 S CA 1.556 59.669 58.200 -0.145 0.000 0.991 161 S CB -1.621 61.498 63.200 -0.136 0.000 0.792 161 S HN 0.333 nan 8.310 nan 0.000 0.488 162 G N 0.490 109.229 108.800 -0.102 0.000 2.157 162 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.239 162 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.239 162 G C 0.214 175.081 174.900 -0.056 0.000 0.982 162 G CA 0.464 45.523 45.100 -0.068 0.000 0.650 162 G HN 1.434 nan 8.290 nan 0.000 0.527 163 T N -0.531 113.942 114.554 -0.135 0.000 2.889 163 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 163 T C -0.131 174.377 174.700 -0.320 0.000 0.995 163 T CA -0.039 61.911 62.100 -0.249 0.000 1.092 163 T CB 1.469 70.134 68.868 -0.338 0.000 0.954 163 T HN 1.529 nan 8.240 nan 0.000 0.506 164 F N 0.848 120.486 119.950 -0.520 0.000 2.576 164 F HA 0.803 5.329 4.527 -0.000 0.000 0.313 164 F C -2.019 173.533 175.800 -0.413 0.000 1.078 164 F CA -1.934 55.811 58.000 -0.425 0.000 0.921 164 F CB 1.205 40.103 39.000 -0.168 0.000 1.232 164 F HN 0.592 nan 8.300 nan 0.000 0.459 165 Y N 0.503 120.950 120.300 0.244 0.000 2.545 165 Y HA 0.646 5.196 4.550 -0.000 0.000 0.348 165 Y C -0.191 175.909 175.900 0.335 0.000 1.002 165 Y CA -1.643 56.541 58.100 0.140 0.000 1.039 165 Y CB 1.601 40.097 38.460 0.059 0.000 1.271 165 Y HN 0.553 nan 8.280 nan 0.000 0.467 166 R N 1.127 121.750 120.500 0.206 0.000 2.539 166 R HA 0.479 4.818 4.340 -0.000 0.000 0.275 166 R C -1.455 174.725 176.300 -0.199 0.000 1.077 166 R CA -0.323 55.721 56.100 -0.092 0.000 1.097 166 R CB 0.418 30.576 30.300 -0.237 0.000 1.018 166 R HN 0.745 nan 8.270 nan 0.000 0.483 167 Y N -0.716 119.463 120.300 -0.201 0.000 2.744 167 Y HA 0.196 4.746 4.550 -0.000 0.000 0.330 167 Y C 0.297 175.995 175.900 -0.337 0.000 1.263 167 Y CA -0.838 57.129 58.100 -0.221 0.000 1.065 167 Y CB 2.141 40.513 38.460 -0.147 0.000 1.306 167 Y HN 0.541 nan 8.280 nan 0.000 0.459 168 N N -0.340 118.182 118.700 -0.298 0.000 2.129 168 N HA 0.539 5.279 4.740 -0.000 0.000 0.222 168 N C -1.177 173.890 175.510 -0.739 0.000 1.303 168 N CA 0.215 52.856 53.050 -0.682 0.000 0.897 168 N CB 1.718 39.386 38.487 -1.365 0.000 1.093 168 N HN 0.525 nan 8.380 nan 0.000 0.501 169 A N 0.669 123.237 122.820 -0.419 0.000 2.589 169 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 169 A C -1.555 175.931 177.584 -0.163 0.000 1.062 169 A CA -0.441 51.450 52.037 -0.243 0.000 0.686 169 A CB 1.763 20.645 19.000 -0.198 0.000 1.282 169 A HN -0.009 nan 8.150 nan 0.000 0.404 170 K N 0.189 120.477 120.400 -0.186 0.000 2.589 170 K HA 0.718 5.038 4.320 -0.000 0.000 0.265 170 K C -1.522 174.929 176.600 -0.249 0.000 0.935 170 K CA 0.484 56.577 56.287 -0.323 0.000 0.850 170 K CB 1.904 34.059 32.500 -0.574 0.000 1.372 170 K HN 1.872 nan 8.250 nan 0.000 0.420 171 A N 4.065 126.726 122.820 -0.265 0.000 2.393 171 A HA 0.851 5.171 4.320 -0.000 0.000 0.306 171 A C -0.997 176.446 177.584 -0.236 0.000 1.050 171 A CA -0.762 51.162 52.037 -0.189 0.000 0.724 171 A CB 0.396 19.326 19.000 -0.117 0.000 1.248 171 A HN 0.764 nan 8.150 nan 0.000 0.424 172 I N -0.691 119.765 120.570 -0.190 0.000 2.828 172 I HA 0.958 5.128 4.170 -0.000 0.000 0.302 172 I C 0.364 176.434 176.117 -0.078 0.000 1.101 172 I CA -0.189 61.012 61.300 -0.166 0.000 1.031 172 I CB 2.182 40.063 38.000 -0.198 0.000 1.231 172 I HN 1.776 nan 8.210 nan 0.000 0.427 173 G N 3.407 112.180 108.800 -0.045 0.000 2.451 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.208 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.208 173 G C 0.393 175.280 174.900 -0.021 0.000 1.248 173 G CA 0.242 45.328 45.100 -0.024 0.000 0.989 173 G HN 1.432 nan 8.290 nan 0.000 0.559 174 S N -0.768 114.922 115.700 -0.015 0.000 2.377 174 S HA 0.302 4.772 4.470 -0.000 0.000 0.223 174 S C 1.962 176.554 174.600 -0.012 0.000 1.030 174 S CA 1.805 59.998 58.200 -0.010 0.000 0.970 174 S CB -0.078 63.119 63.200 -0.006 0.000 0.830 174 S HN 2.186 nan 8.310 nan 0.000 0.473 175 G N 1.412 110.203 108.800 -0.015 0.000 4.084 175 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 175 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 175 G C 0.713 175.600 174.900 -0.023 0.000 1.303 175 G CA 0.186 45.277 45.100 -0.015 0.000 1.289 175 G HN 0.603 nan 8.290 nan 0.000 0.609 176 S N -0.750 114.932 115.700 -0.030 0.000 2.492 176 S HA -0.020 4.450 4.470 -0.000 0.000 0.218 176 S C 1.787 176.360 174.600 -0.045 0.000 1.016 176 S CA 0.659 58.830 58.200 -0.048 0.000 0.916 176 S CB -0.006 63.152 63.200 -0.070 0.000 0.791 176 S HN 0.575 nan 8.310 nan 0.000 0.513 177 E N 1.718 121.902 120.200 -0.028 0.000 2.107 177 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 177 E C 2.159 178.751 176.600 -0.014 0.000 0.982 177 E CA 0.942 57.330 56.400 -0.019 0.000 0.809 177 E CB -1.123 28.570 29.700 -0.010 0.000 0.756 177 E HN 0.487 nan 8.360 nan 0.000 0.459 178 G N 1.945 110.738 108.800 -0.012 0.000 2.545 178 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 178 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 178 G C 1.845 176.741 174.900 -0.007 0.000 1.218 178 G CA 1.770 46.866 45.100 -0.007 0.000 0.787 178 G HN 0.452 nan 8.290 nan 0.000 0.571 179 A N -0.070 122.742 122.820 -0.013 0.000 1.902 179 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 179 A C 2.349 179.926 177.584 -0.011 0.000 1.181 179 A CA 2.381 54.410 52.037 -0.012 0.000 0.623 179 A CB -0.534 18.452 19.000 -0.023 0.000 0.818 179 A HN 0.451 nan 8.150 nan 0.000 0.443 180 Q N -0.039 119.747 119.800 -0.024 0.000 2.170 180 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 180 Q C 1.965 177.968 176.000 0.005 0.000 0.976 180 Q CA 1.979 57.768 55.803 -0.024 0.000 0.858 180 Q CB -0.592 28.120 28.738 -0.043 0.000 0.907 180 Q HN 0.578 nan 8.270 nan 0.000 0.433 181 A N 0.196 123.021 122.820 0.008 0.000 1.851 181 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 181 A C 2.070 179.673 177.584 0.032 0.000 1.195 181 A CA 1.804 53.853 52.037 0.020 0.000 0.622 181 A CB -0.924 18.084 19.000 0.014 0.000 0.831 181 A HN 0.441 nan 8.150 nan 0.000 0.444 182 E N -0.082 120.134 120.200 0.027 0.000 2.097 182 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 182 E C 1.906 178.541 176.600 0.058 0.000 1.000 182 E CA 1.115 57.538 56.400 0.037 0.000 0.804 182 E CB -0.378 29.338 29.700 0.028 0.000 0.740 182 E HN 0.601 nan 8.360 nan 0.000 0.454 183 L N -0.167 121.089 121.223 0.054 0.000 1.989 183 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 183 L C 2.448 179.397 176.870 0.132 0.000 1.071 183 L CA 0.942 55.834 54.840 0.086 0.000 0.749 183 L CB -0.497 41.588 42.059 0.043 0.000 0.890 183 L HN 0.302 nan 8.230 nan 0.000 0.431 184 L N 0.988 122.269 121.223 0.097 0.000 2.013 184 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 184 L C 1.898 178.848 176.870 0.134 0.000 1.073 184 L CA 2.447 57.353 54.840 0.111 0.000 0.753 184 L CB -0.856 41.245 42.059 0.069 0.000 0.890 184 L HN 0.651 nan 8.230 nan 0.000 0.432 185 N N -1.649 117.111 118.700 0.101 0.000 2.313 185 N HA -0.047 4.693 4.740 -0.000 0.000 0.207 185 N C 0.667 176.237 175.510 0.100 0.000 1.141 185 N CA -0.044 53.060 53.050 0.091 0.000 0.830 185 N CB 0.409 38.930 38.487 0.057 0.000 1.008 185 N HN 0.516 nan 8.380 nan 0.000 0.481 186 E N -0.667 119.616 120.200 0.138 0.000 2.500 186 E HA 0.020 4.369 4.350 -0.000 0.000 0.217 186 E C -0.766 175.937 176.600 0.172 0.000 0.848 186 E CA -0.463 56.018 56.400 0.135 0.000 1.217 186 E CB 0.301 30.061 29.700 0.101 0.000 1.217 186 E HN 0.288 nan 8.360 nan 0.000 0.573 187 W N 3.296 124.633 121.300 0.062 0.000 2.216 187 W HA 0.107 4.767 4.660 -0.000 0.000 0.326 187 W C 0.147 176.724 176.519 0.096 0.000 1.319 187 W CA 0.664 58.023 57.345 0.022 0.000 1.213 187 W CB 0.337 29.800 29.460 0.005 0.000 1.171 187 W HN 0.090 nan 8.180 nan 0.000 0.557 188 H N 0.018 118.368 119.070 -1.201 0.000 2.990 188 H HA 0.379 4.934 4.556 -0.000 0.000 0.336 188 H C -0.168 174.219 175.328 -1.568 0.000 1.306 188 H CA -0.605 54.751 56.048 -1.153 0.000 1.118 188 H CB 0.944 30.427 29.762 -0.465 0.000 1.856 188 H HN 0.132 nan 8.280 nan 0.000 0.538 189 S N 0.078 115.264 115.700 -0.856 0.000 2.768 189 S HA 0.217 4.687 4.470 -0.000 0.000 0.246 189 S C 0.055 174.510 174.600 -0.243 0.000 1.006 189 S CA 0.244 58.127 58.200 -0.527 0.000 1.075 189 S CB -0.520 62.648 63.200 -0.054 0.000 0.786 189 S HN 0.515 nan 8.310 nan 0.000 0.468 190 S N 0.021 115.542 115.700 -0.299 0.000 2.744 190 S HA 0.342 4.812 4.470 -0.000 0.000 0.265 190 S C 0.296 174.783 174.600 -0.187 0.000 1.065 190 S CA -0.544 57.596 58.200 -0.100 0.000 1.191 190 S CB 0.001 63.246 63.200 0.076 0.000 1.150 190 S HN 0.500 nan 8.310 nan 0.000 0.646 191 L N 3.556 124.428 121.223 -0.585 0.000 2.667 191 L HA -0.048 4.292 4.340 -0.000 0.000 0.296 191 L C 1.130 177.872 176.870 -0.214 0.000 1.252 191 L CA 0.297 54.862 54.840 -0.458 0.000 0.891 191 L CB 0.142 41.826 42.059 -0.625 0.000 1.141 191 L HN 0.308 nan 8.230 nan 0.000 0.501 192 T N 0.370 114.848 114.554 -0.127 0.000 2.847 192 T HA 0.228 4.577 4.350 -0.000 0.000 0.279 192 T C 0.867 175.523 174.700 -0.073 0.000 0.984 192 T CA -0.922 61.130 62.100 -0.081 0.000 0.988 192 T CB 1.322 70.160 68.868 -0.049 0.000 1.040 192 T HN 0.466 nan 8.240 nan 0.000 0.528 193 L N 0.659 121.845 121.223 -0.062 0.000 2.046 193 L HA 0.067 4.406 4.340 -0.000 0.000 0.208 193 L C 2.659 179.524 176.870 -0.009 0.000 1.077 193 L CA 1.943 56.758 54.840 -0.041 0.000 0.747 193 L CB -0.924 41.111 42.059 -0.040 0.000 0.896 193 L HN 0.899 nan 8.230 nan 0.000 0.432 194 K N -0.651 119.741 120.400 -0.013 0.000 2.097 194 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 194 K C 1.985 178.583 176.600 -0.003 0.000 1.049 194 K CA 1.673 57.958 56.287 -0.004 0.000 0.933 194 K CB -0.059 32.433 32.500 -0.014 0.000 0.717 194 K HN 0.423 nan 8.250 nan 0.000 0.442 195 E N -0.110 120.079 120.200 -0.018 0.000 2.031 195 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 195 E C 1.928 178.523 176.600 -0.009 0.000 0.994 195 E CA 1.444 57.832 56.400 -0.020 0.000 0.800 195 E CB -0.188 29.485 29.700 -0.045 0.000 0.752 195 E HN 0.438 nan 8.360 nan 0.000 0.447 196 A N 1.063 123.875 122.820 -0.013 0.000 1.873 196 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 196 A C 1.982 179.587 177.584 0.035 0.000 1.193 196 A CA 2.020 54.068 52.037 0.018 0.000 0.629 196 A CB -0.718 18.296 19.000 0.024 0.000 0.826 196 A HN 0.238 nan 8.150 nan 0.000 0.447 197 E N -0.623 119.604 120.200 0.045 0.000 2.048 197 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 197 E C 1.964 178.598 176.600 0.056 0.000 1.021 197 E CA 1.728 58.173 56.400 0.075 0.000 0.825 197 E CB -0.329 29.435 29.700 0.107 0.000 0.756 197 E HN 0.607 nan 8.360 nan 0.000 0.454 198 L N 0.459 121.705 121.223 0.038 0.000 2.046 198 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 198 L C 2.480 179.366 176.870 0.027 0.000 1.077 198 L CA 0.767 55.625 54.840 0.029 0.000 0.747 198 L CB -0.238 41.831 42.059 0.018 0.000 0.896 198 L HN 0.216 nan 8.230 nan 0.000 0.432 199 L N -0.934 120.305 121.223 0.027 0.000 2.012 199 L HA -0.257 4.082 4.340 -0.000 0.000 0.210 199 L C 2.501 179.390 176.870 0.033 0.000 1.073 199 L CA 1.208 56.067 54.840 0.032 0.000 0.748 199 L CB -0.135 41.947 42.059 0.039 0.000 0.891 199 L HN 0.043 nan 8.230 nan 0.000 0.431 200 V N -0.373 119.561 119.914 0.032 0.000 2.255 200 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 200 V C 2.454 178.559 176.094 0.018 0.000 1.051 200 V CA 1.444 63.758 62.300 0.022 0.000 1.018 200 V CB -0.515 31.317 31.823 0.015 0.000 0.641 200 V HN 0.331 nan 8.190 nan 0.000 0.445 201 L N 0.146 121.384 121.223 0.025 0.000 2.051 201 L HA -0.245 4.094 4.340 -0.000 0.000 0.214 201 L C 2.427 179.308 176.870 0.018 0.000 1.076 201 L CA 2.333 57.187 54.840 0.023 0.000 0.758 201 L CB -1.323 40.755 42.059 0.031 0.000 0.890 201 L HN 0.448 nan 8.230 nan 0.000 0.433 202 K N -0.261 120.151 120.400 0.019 0.000 1.985 202 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 202 K C 2.018 178.626 176.600 0.014 0.000 1.047 202 K CA 1.554 57.851 56.287 0.017 0.000 0.932 202 K CB -0.033 32.478 32.500 0.019 0.000 0.716 202 K HN 0.184 nan 8.250 nan 0.000 0.439 203 I N 1.550 122.129 120.570 0.015 0.000 2.264 203 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 203 I C 2.392 178.512 176.117 0.005 0.000 1.111 203 I CA 1.368 62.674 61.300 0.010 0.000 1.382 203 I CB -1.141 36.865 38.000 0.010 0.000 1.060 203 I HN 0.300 nan 8.210 nan 0.000 0.418 204 L N 0.605 121.831 121.223 0.005 0.000 2.093 204 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 204 L C 2.731 179.604 176.870 0.004 0.000 1.085 204 L CA 1.409 56.251 54.840 0.002 0.000 0.755 204 L CB -0.435 41.626 42.059 0.003 0.000 0.904 204 L HN 0.250 nan 8.230 nan 0.000 0.435 205 K N 0.105 120.509 120.400 0.007 0.000 2.025 205 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 205 K C 2.145 178.748 176.600 0.005 0.000 1.049 205 K CA 1.441 57.732 56.287 0.007 0.000 0.933 205 K CB -0.082 32.424 32.500 0.009 0.000 0.714 205 K HN 0.119 nan 8.250 nan 0.000 0.438 206 Q N 0.008 119.811 119.800 0.006 0.000 2.133 206 Q HA -0.187 4.152 4.340 -0.000 0.000 0.208 206 Q C 1.846 177.847 176.000 0.003 0.000 0.991 206 Q CA 2.379 58.186 55.803 0.005 0.000 0.867 206 Q CB -0.002 28.740 28.738 0.007 0.000 0.911 206 Q HN 0.428 nan 8.270 nan 0.000 0.417 207 V N -3.145 116.770 119.914 0.001 0.000 3.644 207 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 207 V C 0.842 176.935 176.094 -0.001 0.000 1.277 207 V CA -0.069 62.231 62.300 -0.001 0.000 1.096 207 V CB -0.079 31.741 31.823 -0.005 0.000 0.828 207 V HN 0.166 nan 8.190 nan 0.000 0.446 208 M N 1.607 121.207 119.600 0.001 0.000 2.245 208 M HA 0.193 4.673 4.480 -0.000 0.000 0.344 208 M C 1.545 177.846 176.300 0.002 0.000 1.170 208 M CA 0.217 55.517 55.300 0.001 0.000 1.135 208 M CB 0.824 33.426 32.600 0.003 0.000 1.574 208 M HN 0.328 nan 8.290 nan 0.000 0.452 209 E N 2.728 122.929 120.200 0.002 0.000 2.021 209 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 209 E C 0.308 176.910 176.600 0.003 0.000 1.015 209 E CA 1.577 57.978 56.400 0.002 0.000 0.824 209 E CB -0.465 29.236 29.700 0.002 0.000 0.762 209 E HN 0.782 nan 8.360 nan 0.000 0.454 210 E N 1.365 121.567 120.200 0.003 0.000 2.700 210 E HA 0.282 4.631 4.350 -0.000 0.000 0.253 210 E C 0.249 176.852 176.600 0.005 0.000 1.175 210 E CA -0.794 55.608 56.400 0.004 0.000 1.010 210 E CB 1.147 30.850 29.700 0.004 0.000 1.284 210 E HN -0.171 nan 8.360 nan 0.000 0.557 211 K N -0.289 120.114 120.400 0.005 0.000 2.188 211 K HA 0.103 4.423 4.320 -0.000 0.000 0.246 211 K C -0.461 176.143 176.600 0.007 0.000 1.026 211 K CA -0.360 55.931 56.287 0.006 0.000 0.871 211 K CB 0.269 32.772 32.500 0.005 0.000 1.042 211 K HN 0.356 nan 8.250 nan 0.000 0.509 212 L N 3.179 124.407 121.223 0.008 0.000 2.301 212 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 212 L C -1.400 175.476 176.870 0.011 0.000 1.022 212 L CA -0.116 54.730 54.840 0.010 0.000 0.854 212 L CB 0.664 42.730 42.059 0.010 0.000 1.226 212 L HN 0.623 nan 8.230 nan 0.000 0.429 213 D N 1.959 122.366 120.400 0.012 0.000 2.493 213 D HA 0.218 4.857 4.640 -0.000 0.000 0.239 213 D C 0.420 176.729 176.300 0.016 0.000 1.049 213 D CA -0.659 53.348 54.000 0.013 0.000 1.008 213 D CB 0.694 41.500 40.800 0.011 0.000 1.398 213 D HN 0.418 nan 8.370 nan 0.000 0.513 214 E N 0.209 120.420 120.200 0.019 0.000 2.526 214 E HA -0.202 4.148 4.350 -0.000 0.000 0.205 214 E C -0.178 176.435 176.600 0.022 0.000 1.104 214 E CA 0.703 57.118 56.400 0.025 0.000 0.899 214 E CB -0.424 29.291 29.700 0.026 0.000 0.838 214 E HN 0.391 nan 8.360 nan 0.000 0.564 215 N N 0.757 119.467 118.700 0.017 0.000 2.368 215 N HA -0.023 4.717 4.740 -0.000 0.000 0.178 215 N C 0.582 176.100 175.510 0.014 0.000 1.076 215 N CA 0.724 53.783 53.050 0.016 0.000 0.889 215 N CB 0.350 38.845 38.487 0.013 0.000 1.040 215 N HN 0.319 nan 8.380 nan 0.000 0.463 216 N N -0.786 117.922 118.700 0.013 0.000 2.159 216 N HA 0.300 5.039 4.740 -0.000 0.000 0.217 216 N C -0.464 175.052 175.510 0.010 0.000 1.223 216 N CA -0.175 52.881 53.050 0.011 0.000 0.896 216 N CB 0.635 39.128 38.487 0.009 0.000 1.064 216 N HN -0.020 nan 8.380 nan 0.000 0.518 217 A N -0.121 122.706 122.820 0.012 0.000 2.469 217 A HA 0.755 5.075 4.320 -0.000 0.000 0.299 217 A C -1.332 176.260 177.584 0.013 0.000 1.098 217 A CA -0.546 51.497 52.037 0.010 0.000 0.737 217 A CB 2.020 21.026 19.000 0.010 0.000 1.312 217 A HN 0.120 nan 8.150 nan 0.000 0.414 218 Q N 0.925 120.728 119.800 0.004 0.000 2.340 218 Q HA 0.614 4.954 4.340 -0.000 0.000 0.276 218 Q C -2.108 173.867 176.000 -0.040 0.000 1.048 218 Q CA -0.541 55.261 55.803 -0.001 0.000 0.832 218 Q CB 1.792 30.531 28.738 0.003 0.000 1.373 218 Q HN 0.758 nan 8.270 nan 0.000 0.409 219 L N 1.889 123.068 121.223 -0.073 0.000 2.322 219 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 219 L C -0.434 176.084 176.870 -0.586 0.000 1.012 219 L CA -0.523 54.166 54.840 -0.251 0.000 0.815 219 L CB 2.074 44.056 42.059 -0.128 0.000 1.295 219 L HN 0.927 nan 8.230 nan 0.000 0.438 220 S N 0.484 115.713 115.700 -0.785 0.000 2.588 220 S HA 0.719 5.188 4.470 -0.000 0.000 0.269 220 S C -0.928 173.246 174.600 -0.709 0.000 1.157 220 S CA -0.841 56.814 58.200 -0.908 0.000 0.824 220 S CB 1.775 64.705 63.200 -0.450 0.000 1.126 220 S HN 0.946 nan 8.310 nan 0.000 0.464 221 C N 0.378 119.350 119.300 -0.547 0.000 3.318 221 C HA 0.931 5.391 4.460 -0.000 0.000 0.322 221 C C -1.286 173.655 174.990 -0.082 0.000 1.398 221 C CA -0.700 58.214 59.018 -0.175 0.000 1.339 221 C CB 0.134 27.871 27.740 -0.006 0.000 1.668 221 C HN 1.583 nan 8.230 nan 0.000 0.462 222 I N 1.608 122.253 120.570 0.125 0.000 2.545 222 I HA 0.852 5.022 4.170 -0.000 0.000 0.292 222 I C -0.237 176.056 176.117 0.293 0.000 1.040 222 I CA 0.072 61.516 61.300 0.240 0.000 1.068 222 I CB 2.307 40.550 38.000 0.404 0.000 1.251 222 I HN 1.279 nan 8.210 nan 0.000 0.424 223 T N 2.727 117.443 114.554 0.269 0.000 2.903 223 T HA 0.383 4.733 4.350 -0.000 0.000 0.299 223 T C 0.642 175.445 174.700 0.172 0.000 1.093 223 T CA -0.730 61.554 62.100 0.306 0.000 1.002 223 T CB 1.740 70.701 68.868 0.156 0.000 1.127 223 T HN 0.861 nan 8.240 nan 0.000 0.488 224 K N 0.486 120.917 120.400 0.051 0.000 2.127 224 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 224 K C 1.854 178.386 176.600 -0.114 0.000 1.047 224 K CA 1.899 57.969 56.287 -0.362 0.000 0.927 224 K CB 0.004 32.239 32.500 -0.441 0.000 0.716 224 K HN 0.754 nan 8.250 nan 0.000 0.450 225 Q N -0.746 119.049 119.800 -0.009 0.000 2.394 225 Q HA -0.037 4.303 4.340 -0.000 0.000 0.218 225 Q C 0.206 176.224 176.000 0.031 0.000 0.907 225 Q CA 0.618 56.425 55.803 0.006 0.000 0.919 225 Q CB 0.723 29.469 28.738 0.013 0.000 1.051 225 Q HN 0.191 nan 8.270 nan 0.000 0.538 226 D N 0.117 120.548 120.400 0.051 0.000 2.388 226 D HA 0.193 4.832 4.640 -0.000 0.000 0.221 226 D C 0.612 176.964 176.300 0.086 0.000 1.133 226 D CA 0.652 54.686 54.000 0.057 0.000 0.831 226 D CB 0.250 41.077 40.800 0.045 0.000 0.962 226 D HN 0.374 nan 8.370 nan 0.000 0.502 227 G N 1.384 110.251 108.800 0.112 0.000 2.564 227 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.309 227 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.309 227 G C 0.062 175.090 174.900 0.214 0.000 1.320 227 G CA -0.202 45.005 45.100 0.179 0.000 0.941 227 G HN 0.308 nan 8.290 nan 0.000 0.543 228 F N 1.236 121.248 119.950 0.103 0.000 2.444 228 F HA 0.647 5.174 4.527 -0.000 0.000 0.331 228 F C 0.738 176.589 175.800 0.084 0.000 1.167 228 F CA 0.351 58.403 58.000 0.085 0.000 1.262 228 F CB 0.792 39.830 39.000 0.063 0.000 1.196 228 F HN 0.554 nan 8.300 nan 0.000 0.583 229 K N 5.019 124.829 120.400 -0.984 0.000 2.557 229 K HA 0.474 4.794 4.320 -0.000 0.000 0.261 229 K C -1.656 174.495 176.600 -0.748 0.000 0.932 229 K CA -0.606 55.365 56.287 -0.526 0.000 0.829 229 K CB 2.182 34.608 32.500 -0.123 0.000 1.358 229 K HN 0.514 nan 8.250 nan 0.000 0.430 230 I N 3.444 123.818 120.570 -0.326 0.000 2.378 230 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 230 I C -0.685 175.450 176.117 0.031 0.000 0.992 230 I CA -1.003 60.172 61.300 -0.208 0.000 1.154 230 I CB 0.709 38.685 38.000 -0.039 0.000 1.315 230 I HN 0.397 nan 8.210 nan 0.000 0.448 231 Y N 4.903 125.143 120.300 -0.100 0.000 2.442 231 Y HA 0.060 4.609 4.550 -0.000 0.000 0.330 231 Y C 0.906 176.784 175.900 -0.036 0.000 1.129 231 Y CA -1.455 56.606 58.100 -0.064 0.000 1.365 231 Y CB -0.090 38.339 38.460 -0.052 0.000 1.233 231 Y HN 0.549 nan 8.280 nan 0.000 0.529 232 D N 1.557 122.035 120.400 0.130 0.000 2.358 232 D HA -0.021 4.619 4.640 -0.000 0.000 0.244 232 D C 0.391 176.729 176.300 0.064 0.000 1.163 232 D CA -0.411 53.631 54.000 0.070 0.000 0.945 232 D CB 0.809 41.630 40.800 0.036 0.000 1.152 232 D HN 0.331 nan 8.370 nan 0.000 0.451 233 N N 0.216 118.943 118.700 0.044 0.000 2.322 233 N HA -0.167 4.573 4.740 -0.000 0.000 0.189 233 N C 1.189 176.711 175.510 0.020 0.000 1.012 233 N CA 1.005 54.075 53.050 0.034 0.000 0.880 233 N CB -0.101 38.400 38.487 0.024 0.000 0.967 233 N HN 0.429 nan 8.380 nan 0.000 0.439 234 E N 0.840 121.044 120.200 0.007 0.000 2.005 234 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 234 E C 1.818 178.400 176.600 -0.030 0.000 0.987 234 E CA 0.795 57.188 56.400 -0.012 0.000 0.814 234 E CB -0.399 29.290 29.700 -0.019 0.000 0.772 234 E HN 0.227 nan 8.360 nan 0.000 0.453 235 K N -0.112 120.251 120.400 -0.062 0.000 2.077 235 K HA -0.194 4.126 4.320 -0.000 0.000 0.213 235 K C 1.994 178.552 176.600 -0.070 0.000 1.051 235 K CA 2.084 58.290 56.287 -0.135 0.000 0.929 235 K CB -0.254 32.059 32.500 -0.313 0.000 0.715 235 K HN 0.132 nan 8.250 nan 0.000 0.451 236 T N 0.294 114.857 114.554 0.016 0.000 2.867 236 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 236 T C 1.751 176.470 174.700 0.031 0.000 1.057 236 T CA 0.997 63.138 62.100 0.068 0.000 1.136 236 T CB -0.157 68.779 68.868 0.112 0.000 0.874 236 T HN 0.383 nan 8.240 nan 0.000 0.466 237 A N 1.684 124.513 122.820 0.014 0.000 1.902 237 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 237 A C 2.198 179.782 177.584 0.000 0.000 1.181 237 A CA 1.709 53.751 52.037 0.008 0.000 0.623 237 A CB -0.564 18.437 19.000 0.003 0.000 0.818 237 A HN 0.427 nan 8.150 nan 0.000 0.443 238 E N 0.075 120.268 120.200 -0.011 0.000 2.023 238 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 238 E C 1.960 178.555 176.600 -0.009 0.000 1.003 238 E CA 1.582 57.971 56.400 -0.017 0.000 0.809 238 E CB -0.407 29.272 29.700 -0.035 0.000 0.755 238 E HN 0.606 nan 8.360 nan 0.000 0.449 239 L N 0.310 121.530 121.223 -0.005 0.000 2.042 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 239 L C 2.395 179.274 176.870 0.016 0.000 1.076 239 L CA 1.045 55.890 54.840 0.008 0.000 0.749 239 L CB -0.489 41.588 42.059 0.030 0.000 0.893 239 L HN 0.201 nan 8.230 nan 0.000 0.432 240 I N -0.271 120.311 120.570 0.019 0.000 2.286 240 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 240 I C 2.734 178.857 176.117 0.010 0.000 1.115 240 I CA 1.211 62.521 61.300 0.017 0.000 1.392 240 I CB -0.445 37.567 38.000 0.019 0.000 1.065 240 I HN 0.291 nan 8.210 nan 0.000 0.418 241 K N 1.547 121.951 120.400 0.006 0.000 2.097 241 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 241 K C 1.974 178.574 176.600 0.001 0.000 1.050 241 K CA 1.663 57.951 56.287 0.002 0.000 0.938 241 K CB -0.060 32.440 32.500 -0.001 0.000 0.718 241 K HN 0.342 nan 8.250 nan 0.000 0.442 242 E N 0.550 120.750 120.200 0.000 0.000 2.208 242 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 242 E C 1.958 178.560 176.600 0.002 0.000 0.988 242 E CA 0.235 56.634 56.400 -0.001 0.000 0.828 242 E CB 0.086 29.783 29.700 -0.005 0.000 0.763 242 E HN 0.247 nan 8.360 nan 0.000 0.478 243 L N 1.121 122.348 121.223 0.006 0.000 2.240 243 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 243 L C 2.099 178.973 176.870 0.006 0.000 1.106 243 L CA 1.537 56.382 54.840 0.008 0.000 0.793 243 L CB -0.442 41.624 42.059 0.013 0.000 0.927 243 L HN 0.047 nan 8.230 nan 0.000 0.446 244 K N 0.430 120.834 120.400 0.005 0.000 2.001 244 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 244 K C 1.862 178.464 176.600 0.002 0.000 1.048 244 K CA 1.711 58.000 56.287 0.004 0.000 0.932 244 K CB -0.067 32.435 32.500 0.004 0.000 0.715 244 K HN 0.303 nan 8.250 nan 0.000 0.437 245 E N 0.437 120.638 120.200 0.001 0.000 2.058 245 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 245 E C 2.028 178.628 176.600 0.000 0.000 0.997 245 E CA 1.289 57.688 56.400 -0.000 0.000 0.801 245 E CB 0.000 29.699 29.700 -0.002 0.000 0.746 245 E HN 0.223 nan 8.360 nan 0.000 0.450 246 K N 0.763 121.163 120.400 0.001 0.000 2.211 246 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 246 K C 1.547 178.148 176.600 0.002 0.000 1.050 246 K CA 0.900 57.187 56.287 0.001 0.000 0.945 246 K CB 0.116 32.617 32.500 0.002 0.000 0.732 246 K HN 0.029 nan 8.250 nan 0.000 0.451 247 E N -0.784 119.418 120.200 0.003 0.000 2.437 247 E HA 0.063 4.412 4.350 -0.000 0.000 0.189 247 E C 0.196 176.797 176.600 0.003 0.000 1.054 247 E CA -0.184 56.219 56.400 0.004 0.000 0.874 247 E CB 0.440 30.143 29.700 0.006 0.000 1.011 247 E HN 0.269 nan 8.360 nan 0.000 0.474 248 A N -0.215 122.606 122.820 0.002 0.000 2.503 248 A HA 0.452 4.772 4.320 -0.000 0.000 0.263 248 A C 1.737 179.321 177.584 0.000 0.000 1.258 248 A CA 0.480 52.518 52.037 0.001 0.000 0.936 248 A CB 0.205 19.206 19.000 0.001 0.000 1.070 248 A HN 0.296 nan 8.150 nan 0.000 0.522 249 A N -0.516 122.304 122.820 -0.000 0.000 1.902 249 A HA 0.191 4.510 4.320 -0.000 0.000 0.217 249 A C 1.045 178.628 177.584 -0.001 0.000 1.181 249 A CA 1.407 53.444 52.037 -0.001 0.000 0.623 249 A CB 0.021 19.020 19.000 -0.001 0.000 0.818 249 A HN 0.388 nan 8.150 nan 0.000 0.443 250 E N 0.000 120.200 120.200 -0.000 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 250 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 250 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440