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 1y3i_1_B DATA FIRST_RESID 7 DATA SEQUENCE VLLVVHXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XLVLVLGGDG TFLRAAELAR NASIPVLGVN DATA SEQUENCE LGRIGFLAEA EAEAIDAVLE HVVAQDYRVE DRLTLDVVVR QGGRIVNRGW DATA SEQUENCE ALNEVSLEKG PRLGVLGVVV EIDGRPVSAF GCDGVLVSTP TGSTAYAFSA DATA SEQUENCE GGPVLWPDLE AILVVPNNAH ALFGRPMVTS PEATIAIEIE ADGHDALVFC DATA SEQUENCE DGRREMLIPA GSRLEVTRCV TSVKWARLDS APFTDRLVRK FRLPVT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.067 176.094 -0.044 0.000 1.182 7 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 7 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 8 L N 3.524 124.711 121.223 -0.059 0.000 2.540 8 L HA 0.867 5.206 4.340 -0.001 0.000 0.256 8 L C -2.132 174.698 176.870 -0.067 0.000 1.001 8 L CA -0.618 54.188 54.840 -0.056 0.000 0.843 8 L CB 2.248 44.274 42.059 -0.054 0.000 1.436 8 L HN 0.659 nan 8.230 nan 0.000 0.410 9 L N 3.148 124.338 121.223 -0.055 0.000 2.386 9 L HA 0.786 5.125 4.340 -0.001 0.000 0.271 9 L C -1.346 175.498 176.870 -0.044 0.000 0.993 9 L CA -0.411 54.395 54.840 -0.056 0.000 0.819 9 L CB 2.193 44.226 42.059 -0.043 0.000 1.294 9 L HN 0.323 nan 8.230 nan 0.000 0.414 10 V N 4.577 124.461 119.914 -0.049 0.000 2.495 10 V HA 0.822 4.942 4.120 -0.001 0.000 0.298 10 V C -0.549 175.539 176.094 -0.009 0.000 1.031 10 V CA -0.736 61.547 62.300 -0.028 0.000 0.871 10 V CB 1.663 33.467 31.823 -0.033 0.000 0.988 10 V HN 0.522 nan 8.190 nan 0.000 0.432 11 V N 2.298 122.221 119.914 0.015 0.000 3.012 11 V HA 0.440 4.560 4.120 -0.001 0.000 0.307 11 V C 0.200 176.347 176.094 0.088 0.000 1.166 11 V CA -0.653 61.677 62.300 0.049 0.000 0.974 11 V CB 1.968 33.813 31.823 0.036 0.000 1.040 11 V HN 1.074 nan 8.190 nan 0.000 0.428 79 V N 3.514 123.330 119.914 -0.163 0.000 2.465 79 V HA 0.662 4.781 4.120 -0.001 0.000 0.279 79 V C -0.260 175.704 176.094 -0.217 0.000 1.045 79 V CA -0.583 61.612 62.300 -0.175 0.000 0.938 79 V CB 1.022 32.730 31.823 -0.192 0.000 0.986 79 V HN 0.570 nan 8.190 nan 0.000 0.467 80 L N 5.557 126.673 121.223 -0.177 0.000 2.346 80 L HA 0.818 5.157 4.340 -0.001 0.000 0.274 80 L C -0.172 176.600 176.870 -0.162 0.000 1.007 80 L CA -0.682 54.053 54.840 -0.174 0.000 0.818 80 L CB 1.397 43.382 42.059 -0.124 0.000 1.284 80 L HN 0.649 nan 8.230 nan 0.000 0.424 81 V N 3.481 123.294 119.914 -0.168 0.000 2.760 81 V HA 0.609 4.729 4.120 -0.001 0.000 0.309 81 V C -1.582 174.478 176.094 -0.057 0.000 1.077 81 V CA -0.509 61.720 62.300 -0.119 0.000 0.910 81 V CB 2.583 34.309 31.823 -0.162 0.000 1.008 81 V HN 0.542 nan 8.190 nan 0.000 0.424 82 L N 6.998 128.208 121.223 -0.021 0.000 2.384 82 L HA 0.906 5.246 4.340 -0.001 0.000 0.261 82 L C 0.603 177.497 176.870 0.041 0.000 1.024 82 L CA 0.946 55.785 54.840 -0.002 0.000 0.899 82 L CB 0.249 42.298 42.059 -0.018 0.000 1.243 82 L HN 1.179 nan 8.230 nan 0.000 0.449 83 G N 1.970 110.808 108.800 0.063 0.000 2.528 83 G HA2 0.469 4.428 3.960 -0.001 0.000 0.078 83 G HA3 0.469 4.428 3.960 -0.001 0.000 0.078 83 G C -0.355 174.615 174.900 0.118 0.000 1.008 83 G CA 0.428 45.604 45.100 0.128 0.000 1.309 83 G HN 0.718 nan 8.290 nan 0.000 0.564 84 G N -1.079 107.800 108.800 0.132 0.000 2.645 84 G HA2 0.470 4.430 3.960 -0.001 0.000 0.292 84 G HA3 0.470 4.430 3.960 -0.001 0.000 0.292 84 G C -0.247 174.753 174.900 0.167 0.000 1.415 84 G CA 0.748 45.927 45.100 0.132 0.000 0.785 84 G HN 0.219 nan 8.290 nan 0.000 0.483 85 D N -0.217 120.269 120.400 0.143 0.000 2.200 85 D HA -0.147 4.493 4.640 -0.001 0.000 0.192 85 D C 2.501 178.901 176.300 0.167 0.000 1.008 85 D CA 2.409 56.495 54.000 0.142 0.000 0.872 85 D CB -0.323 40.538 40.800 0.102 0.000 0.923 85 D HN 0.492 nan 8.370 nan 0.000 0.447 86 G N -0.904 107.969 108.800 0.123 0.000 2.422 86 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 86 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 86 G C 1.620 176.593 174.900 0.121 0.000 1.146 86 G CA 1.489 46.650 45.100 0.101 0.000 0.769 86 G HN 0.313 nan 8.290 nan 0.000 0.547 87 T N 0.082 114.714 114.554 0.130 0.000 3.014 87 T HA 0.056 4.405 4.350 -0.001 0.000 0.263 87 T C 1.882 176.661 174.700 0.132 0.000 1.078 87 T CA 0.336 62.501 62.100 0.108 0.000 1.135 87 T CB -0.157 68.762 68.868 0.085 0.000 0.895 87 T HN 0.248 nan 8.240 nan 0.000 0.480 88 F N 1.960 121.929 119.950 0.033 0.000 2.075 88 F HA 0.012 4.539 4.527 -0.001 0.000 0.297 88 F C 1.750 177.590 175.800 0.066 0.000 1.113 88 F CA 1.208 59.221 58.000 0.022 0.000 1.218 88 F CB -0.226 38.786 39.000 0.020 0.000 0.984 88 F HN -0.003 nan 8.300 nan 0.000 0.472 89 L N -0.030 121.432 121.223 0.399 0.000 2.376 89 L HA -0.097 4.242 4.340 -0.001 0.000 0.219 89 L C 2.241 179.238 176.870 0.212 0.000 1.133 89 L CA 0.658 55.681 54.840 0.304 0.000 0.816 89 L CB -0.624 41.559 42.059 0.207 0.000 0.933 89 L HN 0.100 nan 8.230 nan 0.000 0.449 90 R N 1.155 121.752 120.500 0.161 0.000 2.055 90 R HA 0.007 4.347 4.340 -0.001 0.000 0.226 90 R C 2.247 178.600 176.300 0.088 0.000 1.135 90 R CA 1.518 57.690 56.100 0.120 0.000 0.959 90 R CB -0.737 29.613 30.300 0.084 0.000 0.854 90 R HN 0.171 nan 8.270 nan 0.000 0.431 91 A N 1.194 124.029 122.820 0.025 0.000 1.848 91 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 91 A C 2.479 180.047 177.584 -0.026 0.000 1.220 91 A CA 2.718 54.714 52.037 -0.070 0.000 0.645 91 A CB -1.650 17.204 19.000 -0.244 0.000 0.842 91 A HN 0.571 nan 8.150 nan 0.000 0.451 92 A N -0.546 122.269 122.820 -0.009 0.000 1.985 92 A HA -0.335 3.984 4.320 -0.001 0.000 0.223 92 A C 2.009 179.790 177.584 0.328 0.000 1.189 92 A CA 2.510 54.640 52.037 0.156 0.000 0.658 92 A CB -0.839 18.375 19.000 0.356 0.000 0.820 92 A HN 0.799 nan 8.150 nan 0.000 0.464 93 E N -0.012 120.415 120.200 0.380 0.000 2.033 93 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 93 E C 1.934 178.569 176.600 0.058 0.000 1.011 93 E CA 1.978 58.636 56.400 0.431 0.000 0.815 93 E CB -0.357 29.560 29.700 0.361 0.000 0.755 93 E HN 0.715 nan 8.360 nan 0.000 0.451 94 L N -0.455 120.784 121.223 0.027 0.000 2.044 94 L HA 0.167 4.507 4.340 -0.001 0.000 0.205 94 L C 2.677 179.501 176.870 -0.077 0.000 1.075 94 L CA 1.393 56.205 54.840 -0.047 0.000 0.747 94 L CB -0.889 41.153 42.059 -0.028 0.000 0.903 94 L HN 0.077 nan 8.230 nan 0.000 0.435 95 A N 1.130 123.917 122.820 -0.056 0.000 1.927 95 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 95 A C 2.614 180.157 177.584 -0.069 0.000 1.185 95 A CA 2.357 54.353 52.037 -0.068 0.000 0.639 95 A CB -0.797 18.149 19.000 -0.089 0.000 0.820 95 A HN 0.570 nan 8.150 nan 0.000 0.451 96 R N 0.316 120.764 120.500 -0.086 0.000 2.070 96 R HA -0.189 4.150 4.340 -0.001 0.000 0.233 96 R C 1.967 178.116 176.300 -0.251 0.000 1.137 96 R CA 2.083 58.064 56.100 -0.198 0.000 0.945 96 R CB -1.170 28.823 30.300 -0.513 0.000 0.845 96 R HN 0.709 nan 8.270 nan 0.000 0.430 97 N N 0.064 118.588 118.700 -0.294 0.000 2.132 97 N HA -0.178 4.561 4.740 -0.001 0.000 0.191 97 N C 0.926 176.349 175.510 -0.145 0.000 1.015 97 N CA 1.364 54.268 53.050 -0.244 0.000 0.864 97 N CB -0.080 38.291 38.487 -0.194 0.000 1.006 97 N HN 0.434 nan 8.380 nan 0.000 0.430 98 A N -0.181 122.573 122.820 -0.110 0.000 2.545 98 A HA 0.256 4.575 4.320 -0.001 0.000 0.277 98 A C 0.601 178.150 177.584 -0.058 0.000 1.301 98 A CA -0.027 51.966 52.037 -0.073 0.000 0.935 98 A CB 0.061 19.025 19.000 -0.059 0.000 1.093 98 A HN 0.230 nan 8.150 nan 0.000 0.519 99 S N -0.366 115.295 115.700 -0.066 0.000 3.405 99 S HA -0.207 4.262 4.470 -0.001 0.000 0.378 99 S C 0.119 174.708 174.600 -0.018 0.000 1.012 99 S CA 1.145 59.323 58.200 -0.038 0.000 1.144 99 S CB -1.795 61.389 63.200 -0.027 0.000 0.903 99 S HN 0.963 nan 8.310 nan 0.000 0.470 100 I N 0.560 121.112 120.570 -0.029 0.000 2.390 100 I HA 0.367 4.537 4.170 -0.001 0.000 0.283 100 I C -2.619 173.474 176.117 -0.041 0.000 1.016 100 I CA -2.712 58.571 61.300 -0.029 0.000 1.151 100 I CB 1.724 39.698 38.000 -0.044 0.000 1.293 100 I HN -0.181 nan 8.210 nan 0.000 0.458 101 P HA -0.122 nan 4.420 nan 0.000 0.257 101 P C -0.282 176.931 177.300 -0.144 0.000 1.162 101 P CA 0.394 63.469 63.100 -0.042 0.000 0.762 101 P CB 0.383 32.075 31.700 -0.013 0.000 0.753 102 V N 5.997 125.802 119.914 -0.183 0.000 2.775 102 V HA 0.420 4.539 4.120 -0.001 0.000 0.299 102 V C -0.271 175.566 176.094 -0.430 0.000 1.062 102 V CA -0.079 62.014 62.300 -0.345 0.000 1.063 102 V CB 0.903 32.440 31.823 -0.477 0.000 0.994 102 V HN 0.357 nan 8.190 nan 0.000 0.483 103 L N 5.513 126.463 121.223 -0.456 0.000 2.445 103 L HA 0.998 5.337 4.340 -0.001 0.000 0.262 103 L C -0.340 176.311 176.870 -0.364 0.000 0.974 103 L CA 0.501 55.107 54.840 -0.389 0.000 0.822 103 L CB 2.090 43.955 42.059 -0.324 0.000 1.339 103 L HN 0.851 nan 8.230 nan 0.000 0.409 104 G N 2.745 111.416 108.800 -0.216 0.000 2.719 104 G HA2 0.655 4.615 3.960 -0.001 0.000 0.298 104 G HA3 0.655 4.615 3.960 -0.001 0.000 0.298 104 G C -2.180 172.725 174.900 0.009 0.000 1.411 104 G CA -0.560 44.488 45.100 -0.088 0.000 0.991 104 G HN 0.564 nan 8.290 nan 0.000 0.509 105 V N 2.419 122.336 119.914 0.005 0.000 2.638 105 V HA 0.362 4.481 4.120 -0.001 0.000 0.306 105 V C 0.260 176.364 176.094 0.017 0.000 1.052 105 V CA -1.258 61.044 62.300 0.004 0.000 0.885 105 V CB 1.705 33.518 31.823 -0.018 0.000 0.999 105 V HN 0.910 nan 8.190 nan 0.000 0.424 106 N N 3.706 122.415 118.700 0.015 0.000 2.353 106 N HA -0.018 4.722 4.740 -0.001 0.000 0.248 106 N C -0.810 174.698 175.510 -0.002 0.000 1.240 106 N CA 0.057 53.117 53.050 0.016 0.000 0.862 106 N CB 0.822 39.311 38.487 0.003 0.000 1.086 106 N HN 0.481 nan 8.380 nan 0.000 0.453 107 L N 3.759 124.982 121.223 -0.001 0.000 2.825 107 L HA 0.304 4.644 4.340 -0.001 0.000 0.236 107 L C 1.204 178.034 176.870 -0.067 0.000 1.301 107 L CA 0.668 55.472 54.840 -0.060 0.000 0.977 107 L CB 0.190 42.183 42.059 -0.109 0.000 1.300 107 L HN 0.980 nan 8.230 nan 0.000 0.486 108 G N -0.110 108.668 108.800 -0.036 0.000 3.909 108 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 108 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 108 G C 0.832 175.737 174.900 0.008 0.000 1.404 108 G CA -0.172 44.915 45.100 -0.022 0.000 0.905 108 G HN 0.330 nan 8.290 nan 0.000 0.589 109 R N 2.040 122.559 120.500 0.032 0.000 2.404 109 R HA 0.276 4.616 4.340 -0.001 0.000 0.315 109 R C 0.951 177.281 176.300 0.050 0.000 1.032 109 R CA -0.275 55.855 56.100 0.051 0.000 0.992 109 R CB -0.438 29.911 30.300 0.081 0.000 0.959 109 R HN 0.475 nan 8.270 nan 0.000 0.428 110 I N 3.531 124.128 120.570 0.045 0.000 2.668 110 I HA 0.048 4.218 4.170 -0.001 0.000 0.285 110 I C 1.050 177.212 176.117 0.075 0.000 1.168 110 I CA 0.735 62.065 61.300 0.051 0.000 1.424 110 I CB 0.413 38.445 38.000 0.052 0.000 1.377 110 I HN 0.631 nan 8.210 nan 0.000 0.560 111 G N 4.795 113.642 108.800 0.079 0.000 2.720 111 G HA2 0.389 4.348 3.960 -0.001 0.000 0.295 111 G HA3 0.389 4.348 3.960 -0.001 0.000 0.295 111 G C -0.473 174.494 174.900 0.111 0.000 1.437 111 G CA -0.531 44.636 45.100 0.112 0.000 0.886 111 G HN 0.436 nan 8.290 nan 0.000 0.509 112 F N 0.882 120.817 119.950 -0.024 0.000 2.037 112 F HA 0.128 4.654 4.527 -0.001 0.000 0.291 112 F C 2.697 178.444 175.800 -0.089 0.000 1.137 112 F CA 1.349 59.298 58.000 -0.085 0.000 1.178 112 F CB -0.257 38.689 39.000 -0.090 0.000 0.995 112 F HN 0.297 nan 8.300 nan 0.000 0.472 113 L N 0.248 121.506 121.223 0.057 0.000 2.351 113 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 113 L C 1.093 177.753 176.870 -0.349 0.000 1.127 113 L CA 0.431 55.192 54.840 -0.131 0.000 0.786 113 L CB -1.502 40.217 42.059 -0.567 0.000 0.914 113 L HN 0.151 nan 8.230 nan 0.000 0.443 114 A N 0.146 122.863 122.820 -0.172 0.000 2.347 114 A HA 0.115 4.435 4.320 -0.001 0.000 0.287 114 A C 1.196 178.748 177.584 -0.053 0.000 1.199 114 A CA -0.326 51.689 52.037 -0.036 0.000 0.851 114 A CB 0.570 19.592 19.000 0.037 0.000 1.118 114 A HN 0.196 nan 8.150 nan 0.000 0.525 115 E N 1.866 122.054 120.200 -0.020 0.000 2.267 115 E HA 0.043 4.392 4.350 -0.001 0.000 0.197 115 E C 0.621 177.206 176.600 -0.024 0.000 0.998 115 E CA 1.669 58.060 56.400 -0.014 0.000 0.830 115 E CB 0.023 29.729 29.700 0.009 0.000 0.751 115 E HN 0.867 nan 8.360 nan 0.000 0.491 116 A N -0.860 121.948 122.820 -0.019 0.000 2.583 116 A HA 0.640 4.960 4.320 -0.001 0.000 0.289 116 A C -1.086 176.487 177.584 -0.018 0.000 1.151 116 A CA -0.671 51.356 52.037 -0.017 0.000 0.695 116 A CB 1.178 20.178 19.000 0.001 0.000 1.290 116 A HN 0.079 nan 8.150 nan 0.000 0.419 117 E N -0.396 119.793 120.200 -0.018 0.000 2.239 117 E HA 0.653 5.003 4.350 -0.001 0.000 0.261 117 E C 0.445 177.034 176.600 -0.019 0.000 1.016 117 E CA 0.008 56.397 56.400 -0.018 0.000 0.882 117 E CB 1.651 31.339 29.700 -0.020 0.000 1.190 117 E HN 0.914 nan 8.360 nan 0.000 0.415 118 A N 2.042 124.847 122.820 -0.025 0.000 2.310 118 A HA 0.084 4.403 4.320 -0.001 0.000 0.230 118 A C 0.699 178.264 177.584 -0.032 0.000 1.294 118 A CA 0.350 52.367 52.037 -0.034 0.000 0.898 118 A CB -0.391 18.580 19.000 -0.049 0.000 0.917 118 A HN 0.581 nan 8.150 nan 0.000 0.491 119 E N -0.559 119.626 120.200 -0.025 0.000 2.332 119 E HA 0.308 4.657 4.350 -0.001 0.000 0.202 119 E C 1.007 177.596 176.600 -0.020 0.000 0.877 119 E CA 0.874 57.260 56.400 -0.022 0.000 0.979 119 E CB 0.307 29.996 29.700 -0.019 0.000 0.969 119 E HN 0.384 nan 8.360 nan 0.000 0.495 120 A N 1.041 123.852 122.820 -0.015 0.000 3.175 120 A HA 0.289 4.608 4.320 -0.001 0.000 0.289 120 A C 0.559 178.132 177.584 -0.019 0.000 1.429 120 A CA -0.137 51.893 52.037 -0.011 0.000 1.155 120 A CB -0.941 18.061 19.000 0.003 0.000 1.169 120 A HN 0.182 nan 8.150 nan 0.000 0.574 121 I N -0.188 120.363 120.570 -0.032 0.000 2.260 121 I HA -0.056 4.113 4.170 -0.001 0.000 0.237 121 I C 2.010 178.089 176.117 -0.064 0.000 1.075 121 I CA 1.172 62.447 61.300 -0.042 0.000 1.376 121 I CB -0.808 37.167 38.000 -0.041 0.000 1.107 121 I HN 0.486 nan 8.210 nan 0.000 0.420 122 D N 1.691 122.049 120.400 -0.070 0.000 2.126 122 D HA -0.307 4.333 4.640 -0.001 0.000 0.190 122 D C 2.152 178.351 176.300 -0.168 0.000 1.001 122 D CA 2.286 56.230 54.000 -0.093 0.000 0.841 122 D CB 0.056 40.810 40.800 -0.075 0.000 0.949 122 D HN 0.392 nan 8.370 nan 0.000 0.446 123 A N 0.593 123.289 122.820 -0.206 0.000 1.917 123 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 123 A C 2.703 179.965 177.584 -0.536 0.000 1.182 123 A CA 2.140 53.890 52.037 -0.478 0.000 0.633 123 A CB -0.971 17.896 19.000 -0.222 0.000 0.819 123 A HN 0.261 nan 8.150 nan 0.000 0.448 124 V N -0.128 119.690 119.914 -0.161 0.000 2.215 124 V HA -0.332 3.788 4.120 -0.001 0.000 0.246 124 V C 2.511 178.572 176.094 -0.056 0.000 1.047 124 V CA 2.308 64.587 62.300 -0.035 0.000 0.999 124 V CB -1.127 30.685 31.823 -0.019 0.000 0.635 124 V HN 0.535 nan 8.190 nan 0.000 0.450 125 L N -0.212 120.967 121.223 -0.074 0.000 1.978 125 L HA -0.230 4.110 4.340 -0.001 0.000 0.218 125 L C 2.594 179.431 176.870 -0.056 0.000 1.075 125 L CA 2.182 56.988 54.840 -0.057 0.000 0.767 125 L CB -1.040 40.984 42.059 -0.057 0.000 0.890 125 L HN 0.361 nan 8.230 nan 0.000 0.434 126 E N -0.648 119.479 120.200 -0.123 0.000 2.065 126 E HA -0.271 4.078 4.350 -0.001 0.000 0.201 126 E C 2.277 178.852 176.600 -0.041 0.000 1.016 126 E CA 1.862 58.187 56.400 -0.125 0.000 0.818 126 E CB -0.190 29.375 29.700 -0.225 0.000 0.749 126 E HN 0.589 nan 8.360 nan 0.000 0.453 127 H N -0.495 118.598 119.070 0.040 0.000 2.421 127 H HA -0.101 4.454 4.556 -0.001 0.000 0.298 127 H C 2.242 177.647 175.328 0.128 0.000 1.087 127 H CA 1.336 57.427 56.048 0.071 0.000 1.330 127 H CB -0.639 29.168 29.762 0.075 0.000 1.388 127 H HN 0.197 nan 8.280 nan 0.000 0.526 128 V N 0.625 120.655 119.914 0.194 0.000 2.970 128 V HA -0.075 4.045 4.120 -0.001 0.000 0.260 128 V C 2.206 178.391 176.094 0.153 0.000 1.100 128 V CA 1.369 63.771 62.300 0.170 0.000 1.122 128 V CB -0.663 31.169 31.823 0.015 0.000 0.721 128 V HN 0.297 nan 8.190 nan 0.000 0.483 129 V N 0.178 120.152 119.914 0.100 0.000 2.685 129 V HA 0.363 4.482 4.120 -0.001 0.000 0.244 129 V C 2.502 178.644 176.094 0.080 0.000 1.054 129 V CA 1.564 63.907 62.300 0.071 0.000 1.076 129 V CB -0.455 31.387 31.823 0.031 0.000 0.725 129 V HN 0.528 nan 8.190 nan 0.000 0.467 130 A N -0.902 121.976 122.820 0.097 0.000 2.206 130 A HA 0.108 4.428 4.320 -0.001 0.000 0.211 130 A C 1.161 178.789 177.584 0.074 0.000 1.158 130 A CA 0.762 52.852 52.037 0.089 0.000 0.761 130 A CB -0.615 18.459 19.000 0.123 0.000 0.801 130 A HN 0.903 nan 8.150 nan 0.000 0.473 131 Q N -0.082 119.786 119.800 0.114 0.000 2.451 131 Q HA -0.148 4.191 4.340 -0.001 0.000 0.334 131 Q C -1.711 174.235 176.000 -0.090 0.000 1.462 131 Q CA 1.003 56.831 55.803 0.042 0.000 0.876 131 Q CB -1.462 27.248 28.738 -0.046 0.000 1.125 131 Q HN 0.765 nan 8.270 nan 0.000 0.358 132 D N 1.639 122.082 120.400 0.071 0.000 2.461 132 D HA 0.610 5.249 4.640 -0.001 0.000 0.240 132 D C -0.240 176.157 176.300 0.161 0.000 1.094 132 D CA -0.254 53.743 54.000 -0.006 0.000 0.868 132 D CB 0.547 41.303 40.800 -0.074 0.000 1.062 132 D HN 0.388 nan 8.370 nan 0.000 0.530 133 Y N -1.165 119.134 120.300 -0.002 0.000 3.074 133 Y HA 0.499 5.048 4.550 -0.001 0.000 0.399 133 Y C -1.606 174.309 175.900 0.025 0.000 1.285 133 Y CA -1.438 56.670 58.100 0.014 0.000 1.129 133 Y CB 0.900 39.374 38.460 0.025 0.000 2.167 133 Y HN 0.088 nan 8.280 nan 0.000 0.412 134 R N 0.210 120.896 120.500 0.309 0.000 2.766 134 R HA 0.750 5.090 4.340 -0.001 0.000 0.270 134 R C -1.821 174.664 176.300 0.309 0.000 1.035 134 R CA -0.794 55.427 56.100 0.201 0.000 0.911 134 R CB 2.799 33.162 30.300 0.105 0.000 1.243 134 R HN 1.007 nan 8.270 nan 0.000 0.460 135 V N -0.863 119.186 119.914 0.226 0.000 2.380 135 V HA 0.562 4.681 4.120 -0.001 0.000 0.286 135 V C -0.623 175.579 176.094 0.179 0.000 1.015 135 V CA -0.723 61.709 62.300 0.220 0.000 0.834 135 V CB 1.428 33.369 31.823 0.197 0.000 1.009 135 V HN 0.659 nan 8.190 nan 0.000 0.428 136 E N 3.265 123.590 120.200 0.207 0.000 2.179 136 E HA 0.392 4.741 4.350 -0.001 0.000 0.275 136 E C -1.008 175.683 176.600 0.151 0.000 0.945 136 E CA -0.749 55.743 56.400 0.154 0.000 0.792 136 E CB 1.512 31.293 29.700 0.134 0.000 1.125 136 E HN 0.836 nan 8.360 nan 0.000 0.397 137 D N 4.031 124.494 120.400 0.104 0.000 2.429 137 D HA -0.012 4.628 4.640 -0.001 0.000 0.253 137 D C -0.254 176.085 176.300 0.065 0.000 1.294 137 D CA 0.018 54.075 54.000 0.095 0.000 1.063 137 D CB 0.018 40.861 40.800 0.073 0.000 1.096 137 D HN 0.064 nan 8.370 nan 0.000 0.516 138 R N 1.524 122.067 120.500 0.073 0.000 2.401 138 R HA 0.170 4.510 4.340 -0.001 0.000 0.299 138 R C 0.597 176.914 176.300 0.029 0.000 1.064 138 R CA -0.679 55.406 56.100 -0.026 0.000 1.000 138 R CB 0.986 31.199 30.300 -0.144 0.000 0.973 138 R HN 0.471 nan 8.270 nan 0.000 0.438 139 L N 2.901 124.119 121.223 -0.007 0.000 2.499 139 L HA 0.009 4.348 4.340 -0.001 0.000 0.273 139 L C 0.275 177.178 176.870 0.054 0.000 1.195 139 L CA 0.648 55.506 54.840 0.030 0.000 0.882 139 L CB 0.585 42.648 42.059 0.006 0.000 1.133 139 L HN 0.775 nan 8.230 nan 0.000 0.483 140 T N 3.630 118.259 114.554 0.124 0.000 2.906 140 T HA 0.624 4.974 4.350 -0.001 0.000 0.295 140 T C -0.682 174.114 174.700 0.161 0.000 1.061 140 T CA -0.871 61.321 62.100 0.154 0.000 1.000 140 T CB 1.411 70.517 68.868 0.397 0.000 1.103 140 T HN 0.490 nan 8.240 nan 0.000 0.486 141 L N 1.933 123.209 121.223 0.088 0.000 2.334 141 L HA 0.646 4.986 4.340 -0.001 0.000 0.273 141 L C -0.388 176.578 176.870 0.159 0.000 1.013 141 L CA -0.804 54.092 54.840 0.094 0.000 0.816 141 L CB 1.846 43.919 42.059 0.024 0.000 1.278 141 L HN 0.728 nan 8.230 nan 0.000 0.431 142 D N 0.689 121.178 120.400 0.148 0.000 2.217 142 D HA 0.489 5.128 4.640 -0.001 0.000 0.243 142 D C -1.254 175.106 176.300 0.101 0.000 1.054 142 D CA -0.065 54.032 54.000 0.162 0.000 0.838 142 D CB 2.068 42.952 40.800 0.141 0.000 1.162 142 D HN 0.194 nan 8.370 nan 0.000 0.472 143 V N 4.653 124.627 119.914 0.100 0.000 2.555 143 V HA 0.762 4.881 4.120 -0.001 0.000 0.302 143 V C -1.069 175.058 176.094 0.055 0.000 1.038 143 V CA -0.523 61.814 62.300 0.061 0.000 0.887 143 V CB 1.620 33.470 31.823 0.044 0.000 0.991 143 V HN 0.402 nan 8.190 nan 0.000 0.434 144 V N 5.862 125.798 119.914 0.037 0.000 2.709 144 V HA 0.862 4.982 4.120 -0.001 0.000 0.308 144 V C -0.849 175.255 176.094 0.017 0.000 1.062 144 V CA -0.294 62.024 62.300 0.029 0.000 0.901 144 V CB 1.734 33.573 31.823 0.027 0.000 1.003 144 V HN 1.487 nan 8.190 nan 0.000 0.425 145 V N 6.384 126.305 119.914 0.012 0.000 2.435 145 V HA 0.893 5.013 4.120 -0.001 0.000 0.290 145 V C -0.294 175.802 176.094 0.004 0.000 1.030 145 V CA -0.452 61.851 62.300 0.004 0.000 0.881 145 V CB 1.540 33.362 31.823 -0.002 0.000 0.983 145 V HN 1.199 nan 8.190 nan 0.000 0.445 146 R N 4.689 125.191 120.500 0.002 0.000 2.628 146 R HA 0.591 4.930 4.340 -0.001 0.000 0.288 146 R C -1.102 175.198 176.300 -0.000 0.000 0.980 146 R CA -0.734 55.367 56.100 0.002 0.000 0.891 146 R CB 1.824 32.127 30.300 0.003 0.000 1.188 146 R HN 0.666 nan 8.270 nan 0.000 0.450 147 Q N 1.755 121.555 119.800 -0.000 0.000 2.465 147 Q HA 0.237 4.576 4.340 -0.001 0.000 0.237 147 Q C -0.052 175.948 176.000 -0.001 0.000 1.051 147 Q CA -0.170 55.632 55.803 -0.001 0.000 0.874 147 Q CB 1.749 30.487 28.738 -0.001 0.000 1.207 147 Q HN 0.996 nan 8.270 nan 0.000 0.508 148 G N 1.773 110.572 108.800 -0.002 0.000 2.292 148 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.221 148 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.221 148 G C 0.959 175.858 174.900 -0.001 0.000 0.657 148 G CA 0.597 45.696 45.100 -0.002 0.000 1.036 148 G HN 1.030 nan 8.290 nan 0.000 0.309 149 G N 1.984 110.783 108.800 -0.001 0.000 2.562 149 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.241 149 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.241 149 G C 0.976 175.877 174.900 0.002 0.000 1.120 149 G CA 1.300 46.400 45.100 0.001 0.000 0.673 149 G HN 1.814 nan 8.290 nan 0.000 0.519 150 R N 1.713 122.214 120.500 0.002 0.000 2.296 150 R HA 0.454 4.793 4.340 -0.001 0.000 0.327 150 R C 0.541 176.843 176.300 0.003 0.000 1.137 150 R CA -0.753 55.349 56.100 0.003 0.000 1.020 150 R CB -0.416 29.885 30.300 0.002 0.000 1.110 150 R HN 0.393 nan 8.270 nan 0.000 0.499 151 I N 5.726 126.299 120.570 0.005 0.000 2.943 151 I HA -0.168 4.001 4.170 -0.001 0.000 0.296 151 I C 1.397 177.518 176.117 0.006 0.000 1.220 151 I CA 0.307 61.611 61.300 0.007 0.000 1.409 151 I CB 0.616 38.621 38.000 0.010 0.000 1.374 151 I HN 0.543 nan 8.210 nan 0.000 0.545 152 V N 1.735 121.652 119.914 0.005 0.000 3.578 152 V HA 0.333 4.453 4.120 -0.001 0.000 0.290 152 V C 0.491 176.588 176.094 0.004 0.000 1.376 152 V CA -0.138 62.164 62.300 0.004 0.000 1.083 152 V CB -0.561 31.263 31.823 0.001 0.000 0.911 152 V HN 0.906 nan 8.190 nan 0.000 0.433 153 N N 0.006 118.711 118.700 0.008 0.000 3.049 153 N HA 0.479 5.218 4.740 -0.001 0.000 0.244 153 N C -1.396 174.126 175.510 0.020 0.000 1.203 153 N CA -0.706 52.350 53.050 0.011 0.000 0.945 153 N CB 2.280 40.768 38.487 0.003 0.000 1.616 153 N HN 0.320 nan 8.380 nan 0.000 0.505 154 R N 1.270 121.787 120.500 0.030 0.000 2.807 154 R HA 0.846 5.185 4.340 -0.001 0.000 0.276 154 R C -0.815 175.526 176.300 0.070 0.000 0.979 154 R CA -0.450 55.679 56.100 0.047 0.000 0.928 154 R CB 1.840 32.167 30.300 0.045 0.000 1.191 154 R HN 0.584 nan 8.270 nan 0.000 0.471 155 G N 1.131 109.992 108.800 0.103 0.000 2.682 155 G HA2 0.518 4.478 3.960 -0.001 0.000 0.303 155 G HA3 0.518 4.478 3.960 -0.001 0.000 0.303 155 G C -2.138 172.923 174.900 0.268 0.000 1.341 155 G CA -0.451 44.744 45.100 0.159 0.000 0.784 155 G HN 0.651 nan 8.290 nan 0.000 0.497 156 W N -0.478 120.845 121.300 0.039 0.000 2.988 156 W HA 0.815 5.474 4.660 -0.001 0.000 0.355 156 W C -1.511 175.047 176.519 0.064 0.000 1.233 156 W CA -0.847 56.528 57.345 0.049 0.000 1.176 156 W CB 1.162 30.651 29.460 0.049 0.000 1.477 156 W HN 1.725 nan 8.180 nan 0.000 0.582 157 A N 1.844 124.128 122.820 -0.893 0.000 2.583 157 A HA 0.450 4.770 4.320 -0.001 0.000 0.298 157 A C -0.991 175.983 177.584 -1.018 0.000 1.055 157 A CA -0.195 51.152 52.037 -1.150 0.000 0.714 157 A CB 1.198 19.931 19.000 -0.445 0.000 1.277 157 A HN 0.870 nan 8.150 nan 0.000 0.406 158 L N 1.289 121.964 121.223 -0.913 0.000 2.095 158 L HA 0.075 4.414 4.340 -0.001 0.000 0.204 158 L C 1.640 178.424 176.870 -0.144 0.000 1.080 158 L CA 2.255 56.883 54.840 -0.354 0.000 0.759 158 L CB -0.888 41.159 42.059 -0.019 0.000 0.914 158 L HN 0.815 nan 8.230 nan 0.000 0.439 159 N N -0.092 118.536 118.700 -0.120 0.000 2.085 159 N HA -0.025 4.715 4.740 -0.001 0.000 0.191 159 N C 0.371 175.844 175.510 -0.063 0.000 1.058 159 N CA 1.436 54.456 53.050 -0.051 0.000 0.849 159 N CB 0.096 38.582 38.487 -0.003 0.000 1.038 159 N HN 0.578 nan 8.380 nan 0.000 0.434 160 E N -1.328 118.830 120.200 -0.070 0.000 2.427 160 E HA 0.152 4.502 4.350 -0.001 0.000 0.279 160 E C -1.650 174.932 176.600 -0.031 0.000 1.120 160 E CA -0.601 55.774 56.400 -0.041 0.000 0.869 160 E CB 1.068 30.771 29.700 0.005 0.000 1.393 160 E HN -0.152 nan 8.360 nan 0.000 0.443 161 V N 0.798 120.705 119.914 -0.010 0.000 2.311 161 V HA 0.423 4.543 4.120 -0.001 0.000 0.275 161 V C 0.140 176.255 176.094 0.035 0.000 1.022 161 V CA -0.752 61.556 62.300 0.013 0.000 0.830 161 V CB 0.759 32.585 31.823 0.005 0.000 1.012 161 V HN 0.587 nan 8.190 nan 0.000 0.452 162 S N 6.001 121.754 115.700 0.088 0.000 2.399 162 S HA 0.472 4.941 4.470 -0.001 0.000 0.301 162 S C -0.293 174.373 174.600 0.109 0.000 1.093 162 S CA -0.483 57.775 58.200 0.097 0.000 1.077 162 S CB 0.275 63.587 63.200 0.187 0.000 0.980 162 S HN 0.666 nan 8.310 nan 0.000 0.494 163 L N 5.158 126.412 121.223 0.052 0.000 2.331 163 L HA 0.516 4.856 4.340 -0.001 0.000 0.278 163 L C -0.168 176.750 176.870 0.080 0.000 1.106 163 L CA 0.316 55.190 54.840 0.056 0.000 0.824 163 L CB 0.831 42.908 42.059 0.031 0.000 1.142 163 L HN 0.768 nan 8.230 nan 0.000 0.443 164 E N 3.609 123.875 120.200 0.109 0.000 2.352 164 E HA 0.237 4.586 4.350 -0.001 0.000 0.280 164 E C -1.319 175.354 176.600 0.121 0.000 0.930 164 E CA -0.862 55.620 56.400 0.137 0.000 0.765 164 E CB 2.641 32.484 29.700 0.238 0.000 1.219 164 E HN 0.488 nan 8.360 nan 0.000 0.434 165 K N 0.493 120.957 120.400 0.108 0.000 2.126 165 K HA 0.512 4.831 4.320 -0.001 0.000 0.257 165 K C 0.535 177.191 176.600 0.093 0.000 1.007 165 K CA -0.499 55.846 56.287 0.096 0.000 0.928 165 K CB 0.742 33.296 32.500 0.090 0.000 1.013 165 K HN 0.518 nan 8.250 nan 0.000 0.473 166 G N 1.149 109.987 108.800 0.062 0.000 2.794 166 G HA2 0.085 4.044 3.960 -0.001 0.000 0.249 166 G HA3 0.085 4.044 3.960 -0.001 0.000 0.249 166 G C -1.561 173.361 174.900 0.038 0.000 1.236 166 G CA -1.052 44.073 45.100 0.042 0.000 0.880 166 G HN 0.656 nan 8.290 nan 0.000 0.586 167 P HA 0.095 nan 4.420 nan 0.000 0.218 167 P C 1.196 178.501 177.300 0.008 0.000 1.147 167 P CA 0.444 63.559 63.100 0.024 0.000 0.863 167 P CB 0.628 32.343 31.700 0.024 0.000 0.812 168 R N -0.631 119.865 120.500 -0.006 0.000 2.555 168 R HA 0.302 4.642 4.340 -0.001 0.000 0.272 168 R C 0.025 176.308 176.300 -0.028 0.000 1.089 168 R CA -0.166 55.925 56.100 -0.014 0.000 1.126 168 R CB -0.475 29.815 30.300 -0.017 0.000 1.250 168 R HN 0.167 nan 8.270 nan 0.000 0.551 169 L N -2.283 118.925 121.223 -0.026 0.000 2.341 169 L HA 0.615 4.955 4.340 -0.001 0.000 0.267 169 L C 0.991 177.876 176.870 0.025 0.000 1.022 169 L CA -0.669 54.153 54.840 -0.030 0.000 0.844 169 L CB 0.885 42.897 42.059 -0.078 0.000 1.436 169 L HN -0.033 nan 8.230 nan 0.000 0.483 170 G N -1.321 107.519 108.800 0.068 0.000 2.820 170 G HA2 0.511 4.471 3.960 -0.001 0.000 0.291 170 G HA3 0.511 4.471 3.960 -0.001 0.000 0.291 170 G C -1.002 173.949 174.900 0.084 0.000 1.323 170 G CA -0.814 44.327 45.100 0.068 0.000 1.055 170 G HN 0.343 nan 8.290 nan 0.000 0.520 171 V N -0.167 119.781 119.914 0.057 0.000 2.790 171 V HA 0.061 4.181 4.120 -0.001 0.000 0.304 171 V C 0.087 176.231 176.094 0.083 0.000 1.142 171 V CA 0.380 62.716 62.300 0.062 0.000 1.282 171 V CB 0.745 32.584 31.823 0.027 0.000 0.877 171 V HN 0.609 nan 8.190 nan 0.000 0.504 172 L N 7.206 128.487 121.223 0.097 0.000 2.296 172 L HA 0.789 5.128 4.340 -0.001 0.000 0.286 172 L C 0.463 177.384 176.870 0.085 0.000 1.023 172 L CA 0.287 55.182 54.840 0.092 0.000 0.812 172 L CB 1.262 43.379 42.059 0.096 0.000 1.223 172 L HN 0.618 nan 8.230 nan 0.000 0.421 173 G N 4.267 113.094 108.800 0.045 0.000 2.380 173 G HA2 0.537 4.496 3.960 -0.001 0.000 0.262 173 G HA3 0.537 4.496 3.960 -0.001 0.000 0.262 173 G C -1.161 173.730 174.900 -0.015 0.000 1.243 173 G CA -0.215 44.896 45.100 0.020 0.000 0.865 173 G HN 0.656 nan 8.290 nan 0.000 0.513 174 V N 2.187 122.058 119.914 -0.071 0.000 3.000 174 V HA 0.369 4.488 4.120 -0.001 0.000 0.300 174 V C -0.855 175.088 176.094 -0.253 0.000 1.251 174 V CA -0.631 61.586 62.300 -0.139 0.000 0.972 174 V CB 2.423 34.167 31.823 -0.131 0.000 1.065 174 V HN 0.610 nan 8.190 nan 0.000 0.431 175 V N 4.984 124.782 119.914 -0.194 0.000 2.444 175 V HA 0.509 4.628 4.120 -0.001 0.000 0.294 175 V C -0.441 175.547 176.094 -0.178 0.000 1.022 175 V CA -0.548 61.629 62.300 -0.205 0.000 0.850 175 V CB 2.193 33.945 31.823 -0.119 0.000 0.992 175 V HN 0.602 nan 8.190 nan 0.000 0.426 176 V N 5.903 125.687 119.914 -0.216 0.000 2.364 176 V HA 0.409 4.529 4.120 -0.001 0.000 0.272 176 V C 0.022 176.075 176.094 -0.069 0.000 1.036 176 V CA -0.459 61.765 62.300 -0.127 0.000 0.880 176 V CB 1.279 33.033 31.823 -0.115 0.000 0.991 176 V HN 0.901 nan 8.190 nan 0.000 0.460 177 E N 5.827 126.001 120.200 -0.044 0.000 2.171 177 E HA 0.607 4.957 4.350 -0.001 0.000 0.271 177 E C -1.090 175.505 176.600 -0.009 0.000 0.916 177 E CA -0.569 55.818 56.400 -0.022 0.000 0.774 177 E CB 2.562 32.250 29.700 -0.021 0.000 1.128 177 E HN 0.539 nan 8.360 nan 0.000 0.403 178 I N 2.037 122.608 120.570 0.002 0.000 2.406 178 I HA 0.182 4.352 4.170 -0.001 0.000 0.290 178 I C -0.381 175.740 176.117 0.007 0.000 0.999 178 I CA -0.789 60.516 61.300 0.008 0.000 1.124 178 I CB 1.374 39.383 38.000 0.016 0.000 1.289 178 I HN 0.470 nan 8.210 nan 0.000 0.441 179 D N 5.307 125.711 120.400 0.006 0.000 2.686 179 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 179 D C 1.192 177.494 176.300 0.003 0.000 1.160 179 D CA 1.694 55.697 54.000 0.006 0.000 0.645 179 D CB -0.793 40.011 40.800 0.008 0.000 1.039 179 D HN 1.173 nan 8.370 nan 0.000 0.423 180 G N -0.615 108.185 108.800 0.001 0.000 2.168 180 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.263 180 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.263 180 G C 0.155 175.053 174.900 -0.003 0.000 0.977 180 G CA 0.402 45.501 45.100 -0.002 0.000 0.659 180 G HN 0.384 nan 8.290 nan 0.000 0.533 181 R N 0.325 120.824 120.500 -0.001 0.000 2.387 181 R HA 0.483 4.822 4.340 -0.001 0.000 0.314 181 R C -2.752 173.546 176.300 -0.003 0.000 0.958 181 R CA -2.894 53.205 56.100 -0.002 0.000 0.846 181 R CB 1.387 31.688 30.300 0.001 0.000 1.147 181 R HN 0.173 nan 8.270 nan 0.000 0.447 182 P HA 0.050 nan 4.420 nan 0.000 0.275 182 P C 0.515 177.813 177.300 -0.003 0.000 1.276 182 P CA -0.088 63.002 63.100 -0.017 0.000 0.782 182 P CB 1.140 32.825 31.700 -0.025 0.000 0.851 183 V N 2.938 122.857 119.914 0.008 0.000 3.052 183 V HA 0.006 4.125 4.120 -0.001 0.000 0.254 183 V C 0.830 176.971 176.094 0.079 0.000 1.100 183 V CA 1.749 64.077 62.300 0.046 0.000 1.112 183 V CB 0.009 31.870 31.823 0.064 0.000 0.738 183 V HN 0.825 nan 8.190 nan 0.000 0.469 184 S N -0.882 114.829 115.700 0.020 0.000 2.560 184 S HA 0.778 5.247 4.470 -0.001 0.000 0.283 184 S C -0.881 173.610 174.600 -0.181 0.000 1.141 184 S CA -0.096 58.119 58.200 0.025 0.000 0.902 184 S CB 1.583 64.880 63.200 0.162 0.000 1.104 184 S HN 0.657 nan 8.310 nan 0.000 0.454 185 A N 2.225 124.967 122.820 -0.130 0.000 2.386 185 A HA 1.031 5.350 4.320 -0.001 0.000 0.311 185 A C -0.794 176.717 177.584 -0.121 0.000 1.068 185 A CA -0.889 50.996 52.037 -0.254 0.000 0.743 185 A CB 0.634 19.572 19.000 -0.102 0.000 1.258 185 A HN 1.914 nan 8.150 nan 0.000 0.429 186 F N -0.698 119.271 119.950 0.031 0.000 2.900 186 F HA 0.699 5.225 4.527 -0.001 0.000 0.321 186 F C 0.050 175.872 175.800 0.036 0.000 1.160 186 F CA -0.948 57.076 58.000 0.040 0.000 0.890 186 F CB 0.508 39.534 39.000 0.043 0.000 1.334 186 F HN 0.843 nan 8.300 nan 0.000 0.459 187 G N -0.046 108.983 108.800 0.382 0.000 2.372 187 G HA2 0.604 4.563 3.960 -0.001 0.000 0.283 187 G HA3 0.604 4.563 3.960 -0.001 0.000 0.283 187 G C -0.893 174.175 174.900 0.281 0.000 1.177 187 G CA -0.103 45.146 45.100 0.249 0.000 0.842 187 G HN 1.621 nan 8.290 nan 0.000 0.503 188 C N 0.675 120.108 119.300 0.221 0.000 3.275 188 C HA 0.485 4.944 4.460 -0.001 0.000 0.340 188 C C 0.589 175.648 174.990 0.115 0.000 1.366 188 C CA -0.884 58.236 59.018 0.169 0.000 1.227 188 C CB 1.265 29.193 27.740 0.313 0.000 1.512 188 C HN 0.519 nan 8.230 nan 0.000 0.461 189 D N 0.577 121.018 120.400 0.067 0.000 2.178 189 D HA 0.391 5.030 4.640 -0.001 0.000 0.202 189 D C 1.126 177.469 176.300 0.071 0.000 0.974 189 D CA 2.747 56.783 54.000 0.060 0.000 0.841 189 D CB -0.022 40.801 40.800 0.038 0.000 0.953 189 D HN 1.324 nan 8.370 nan 0.000 0.478 190 G N -2.010 106.834 108.800 0.073 0.000 2.343 190 G HA2 0.314 4.273 3.960 -0.001 0.000 0.289 190 G HA3 0.314 4.273 3.960 -0.001 0.000 0.289 190 G C -1.867 173.070 174.900 0.061 0.000 1.295 190 G CA -0.572 44.572 45.100 0.072 0.000 0.869 190 G HN -0.032 nan 8.290 nan 0.000 0.522 191 V N 0.303 120.238 119.914 0.035 0.000 2.588 191 V HA 0.658 4.778 4.120 -0.001 0.000 0.304 191 V C -0.179 175.890 176.094 -0.042 0.000 1.042 191 V CA -0.620 61.693 62.300 0.022 0.000 0.877 191 V CB 1.580 33.432 31.823 0.047 0.000 0.996 191 V HN 0.670 nan 8.190 nan 0.000 0.425 192 L N 4.828 126.000 121.223 -0.085 0.000 2.280 192 L HA 0.593 4.933 4.340 -0.001 0.000 0.287 192 L C -0.692 176.148 176.870 -0.050 0.000 1.023 192 L CA -0.603 54.172 54.840 -0.108 0.000 0.819 192 L CB 1.782 43.712 42.059 -0.214 0.000 1.212 192 L HN 0.411 nan 8.230 nan 0.000 0.420 193 V N 2.370 122.267 119.914 -0.028 0.000 2.334 193 V HA 0.455 4.575 4.120 -0.001 0.000 0.281 193 V C 0.056 176.141 176.094 -0.015 0.000 1.016 193 V CA -0.309 61.982 62.300 -0.014 0.000 0.832 193 V CB 1.300 33.120 31.823 -0.005 0.000 0.999 193 V HN 0.780 nan 8.190 nan 0.000 0.439 194 S N 3.586 119.278 115.700 -0.013 0.000 2.568 194 S HA 0.683 5.153 4.470 -0.001 0.000 0.293 194 S C 0.049 174.637 174.600 -0.020 0.000 1.089 194 S CA -0.126 58.065 58.200 -0.015 0.000 0.945 194 S CB 2.066 65.264 63.200 -0.003 0.000 1.077 194 S HN 1.003 nan 8.310 nan 0.000 0.485 195 T N 2.114 116.648 114.554 -0.033 0.000 2.898 195 T HA 0.385 4.734 4.350 -0.001 0.000 0.301 195 T C -1.863 172.801 174.700 -0.061 0.000 1.049 195 T CA -1.065 61.008 62.100 -0.044 0.000 1.095 195 T CB 0.488 69.323 68.868 -0.056 0.000 0.976 195 T HN 0.414 nan 8.240 nan 0.000 0.539 196 P HA -0.155 nan 4.420 nan 0.000 0.216 196 P C 1.908 179.100 177.300 -0.181 0.000 1.150 196 P CA 1.916 64.952 63.100 -0.106 0.000 0.843 196 P CB -0.309 31.331 31.700 -0.100 0.000 0.787 197 T N -3.409 111.028 114.554 -0.195 0.000 2.778 197 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 197 T C 1.700 176.284 174.700 -0.193 0.000 1.050 197 T CA 1.674 63.606 62.100 -0.280 0.000 1.137 197 T CB -1.283 67.410 68.868 -0.291 0.000 0.860 197 T HN 0.172 nan 8.240 nan 0.000 0.468 198 G N 0.449 109.180 108.800 -0.115 0.000 3.575 198 G HA2 0.303 4.262 3.960 -0.001 0.000 0.273 198 G HA3 0.303 4.262 3.960 -0.001 0.000 0.273 198 G C 1.384 176.253 174.900 -0.052 0.000 1.053 198 G CA 0.496 45.556 45.100 -0.065 0.000 0.803 198 G HN 0.617 nan 8.290 nan 0.000 0.528 199 S N 0.390 116.044 115.700 -0.076 0.000 2.419 199 S HA -0.161 4.309 4.470 -0.001 0.000 0.235 199 S C 1.952 176.561 174.600 0.016 0.000 1.019 199 S CA 1.784 59.970 58.200 -0.023 0.000 0.982 199 S CB -0.560 62.614 63.200 -0.042 0.000 0.789 199 S HN 0.412 nan 8.310 nan 0.000 0.490 200 T N -1.532 112.958 114.554 -0.106 0.000 3.273 200 T HA 0.780 5.130 4.350 -0.001 0.000 0.254 200 T C 0.521 175.171 174.700 -0.083 0.000 1.002 200 T CA -0.042 61.940 62.100 -0.197 0.000 0.913 200 T CB 0.221 68.724 68.868 -0.607 0.000 1.056 200 T HN 0.551 nan 8.240 nan 0.000 0.576 201 A N 0.445 123.295 122.820 0.049 0.000 3.792 201 A HA 0.570 4.889 4.320 -0.001 0.000 0.176 201 A C 1.133 178.846 177.584 0.216 0.000 1.354 201 A CA -0.695 51.401 52.037 0.098 0.000 1.480 201 A CB -0.805 18.231 19.000 0.059 0.000 1.585 201 A HN 0.273 nan 8.150 nan 0.000 0.640 202 Y N 0.125 120.447 120.300 0.038 0.000 2.102 202 Y HA -0.296 4.254 4.550 -0.001 0.000 0.280 202 Y C 2.733 178.644 175.900 0.018 0.000 1.178 202 Y CA 1.665 59.776 58.100 0.018 0.000 1.146 202 Y CB -0.179 38.282 38.460 0.001 0.000 0.968 202 Y HN 0.530 nan 8.280 nan 0.000 0.504 203 A N -0.048 122.885 122.820 0.187 0.000 1.948 203 A HA -0.290 4.030 4.320 -0.001 0.000 0.220 203 A C 1.982 179.635 177.584 0.115 0.000 1.177 203 A CA 1.751 53.831 52.037 0.071 0.000 0.636 203 A CB -1.393 17.639 19.000 0.052 0.000 0.815 203 A HN 0.655 nan 8.150 nan 0.000 0.449 204 F N 1.293 121.267 119.950 0.041 0.000 2.102 204 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 204 F C 2.638 178.451 175.800 0.023 0.000 1.105 204 F CA 1.675 59.692 58.000 0.029 0.000 1.239 204 F CB -0.613 38.406 39.000 0.032 0.000 0.991 204 F HN 0.209 nan 8.300 nan 0.000 0.474 205 S N 0.193 115.935 115.700 0.070 0.000 2.380 205 S HA -0.231 4.238 4.470 -0.001 0.000 0.229 205 S C 1.910 176.465 174.600 -0.075 0.000 1.043 205 S CA 1.275 59.470 58.200 -0.010 0.000 1.038 205 S CB -0.912 62.388 63.200 0.167 0.000 0.872 205 S HN 0.469 nan 8.310 nan 0.000 0.456 206 A N -0.104 122.698 122.820 -0.031 0.000 2.359 206 A HA 0.528 4.847 4.320 -0.001 0.000 0.240 206 A C 1.471 178.963 177.584 -0.152 0.000 1.306 206 A CA 0.695 52.676 52.037 -0.094 0.000 0.898 206 A CB -0.894 18.030 19.000 -0.127 0.000 0.956 206 A HN 0.852 nan 8.150 nan 0.000 0.497 207 G N -1.757 106.906 108.800 -0.228 0.000 2.179 207 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.220 207 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.220 207 G C 0.848 175.639 174.900 -0.182 0.000 0.990 207 G CA 0.067 45.024 45.100 -0.238 0.000 0.646 207 G HN 1.516 nan 8.290 nan 0.000 0.517 208 G N 1.106 109.834 108.800 -0.119 0.000 2.568 208 G HA2 0.416 4.376 3.960 -0.001 0.000 0.231 208 G HA3 0.416 4.376 3.960 -0.001 0.000 0.231 208 G C -1.254 173.727 174.900 0.135 0.000 1.261 208 G CA 0.475 45.586 45.100 0.017 0.000 0.855 208 G HN 0.426 nan 8.290 nan 0.000 0.576 209 P HA 0.291 nan 4.420 nan 0.000 0.279 209 P C -0.292 177.174 177.300 0.277 0.000 1.252 209 P CA -0.568 62.661 63.100 0.215 0.000 0.811 209 P CB 1.354 33.130 31.700 0.126 0.000 1.035 210 V N 2.570 122.666 119.914 0.304 0.000 2.488 210 V HA 0.135 4.255 4.120 -0.001 0.000 0.277 210 V C 0.615 176.855 176.094 0.242 0.000 1.046 210 V CA -0.133 62.318 62.300 0.252 0.000 0.986 210 V CB -0.010 32.004 31.823 0.318 0.000 0.989 210 V HN 0.297 nan 8.190 nan 0.000 0.475 211 L N 4.364 125.641 121.223 0.089 0.000 2.295 211 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 211 L C -0.025 176.769 176.870 -0.127 0.000 1.035 211 L CA -0.417 54.460 54.840 0.061 0.000 0.806 211 L CB 1.322 43.375 42.059 -0.010 0.000 1.214 211 L HN 0.593 nan 8.230 nan 0.000 0.426 212 W N 4.526 125.574 121.300 -0.420 0.000 2.368 212 W HA 0.113 4.772 4.660 -0.001 0.000 0.316 212 W C -1.199 175.031 176.519 -0.481 0.000 1.375 212 W CA -1.297 55.678 57.345 -0.617 0.000 1.261 212 W CB 1.294 30.583 29.460 -0.286 0.000 1.298 212 W HN 0.436 nan 8.180 nan 0.000 0.539 213 P HA -0.281 nan 4.420 nan 0.000 0.217 213 P C 1.007 178.172 177.300 -0.225 0.000 1.148 213 P CA 2.013 64.870 63.100 -0.405 0.000 0.834 213 P CB -0.042 31.372 31.700 -0.477 0.000 0.783 214 D N -1.568 118.763 120.400 -0.115 0.000 2.355 214 D HA -0.037 4.603 4.640 -0.001 0.000 0.218 214 D C 0.845 177.133 176.300 -0.021 0.000 1.004 214 D CA -0.100 53.874 54.000 -0.044 0.000 0.880 214 D CB -0.286 40.525 40.800 0.017 0.000 0.911 214 D HN 0.061 nan 8.370 nan 0.000 0.528 215 L N 1.044 122.255 121.223 -0.021 0.000 2.472 215 L HA 0.068 4.408 4.340 -0.001 0.000 0.273 215 L C 0.393 177.252 176.870 -0.018 0.000 1.254 215 L CA 0.798 55.630 54.840 -0.013 0.000 0.823 215 L CB 0.148 42.200 42.059 -0.012 0.000 1.096 215 L HN -0.059 nan 8.230 nan 0.000 0.521 216 E N 0.544 120.739 120.200 -0.008 0.000 2.207 216 E HA 0.714 5.063 4.350 -0.001 0.000 0.250 216 E C -1.286 175.313 176.600 -0.002 0.000 0.890 216 E CA -0.134 56.264 56.400 -0.003 0.000 0.749 216 E CB 1.003 30.706 29.700 0.005 0.000 1.193 216 E HN 0.667 nan 8.360 nan 0.000 0.423 217 A N 3.484 126.302 122.820 -0.003 0.000 2.567 217 A HA 0.594 4.914 4.320 -0.001 0.000 0.291 217 A C -1.590 175.994 177.584 -0.000 0.000 1.048 217 A CA -0.724 51.313 52.037 -0.000 0.000 0.661 217 A CB 0.843 19.841 19.000 -0.002 0.000 1.288 217 A HN 0.468 nan 8.150 nan 0.000 0.424 218 I N 1.043 121.615 120.570 0.004 0.000 2.474 218 I HA 0.415 4.585 4.170 -0.001 0.000 0.294 218 I C -0.501 175.618 176.117 0.004 0.000 1.005 218 I CA -0.576 60.727 61.300 0.004 0.000 1.113 218 I CB 1.793 39.798 38.000 0.009 0.000 1.289 218 I HN 0.580 nan 8.210 nan 0.000 0.436 219 L N 6.993 128.216 121.223 0.000 0.000 2.275 219 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 219 L C -0.943 175.926 176.870 -0.001 0.000 1.046 219 L CA -0.574 54.267 54.840 0.002 0.000 0.805 219 L CB 1.388 43.448 42.059 0.002 0.000 1.193 219 L HN 0.340 nan 8.230 nan 0.000 0.426 220 V N 6.021 125.935 119.914 0.001 0.000 2.350 220 V HA 0.371 4.490 4.120 -0.001 0.000 0.285 220 V C -0.286 175.802 176.094 -0.011 0.000 1.014 220 V CA -0.559 61.741 62.300 0.000 0.000 0.831 220 V CB 1.677 33.508 31.823 0.014 0.000 1.000 220 V HN 0.476 nan 8.190 nan 0.000 0.433 221 V N 6.973 126.871 119.914 -0.026 0.000 2.482 221 V HA 0.437 4.556 4.120 -0.001 0.000 0.295 221 V C -2.349 173.709 176.094 -0.060 0.000 1.026 221 V CA -1.864 60.403 62.300 -0.055 0.000 0.856 221 V CB 2.121 33.901 31.823 -0.073 0.000 1.001 221 V HN 0.628 nan 8.190 nan 0.000 0.424 222 P HA 0.108 nan 4.420 nan 0.000 0.272 222 P C -0.675 176.555 177.300 -0.117 0.000 1.223 222 P CA -0.090 63.013 63.100 0.005 0.000 0.784 222 P CB 0.829 32.472 31.700 -0.095 0.000 0.923 223 N N 2.289 120.935 118.700 -0.091 0.000 2.501 223 N HA 0.079 4.818 4.740 -0.001 0.000 0.245 223 N C -0.668 174.782 175.510 -0.100 0.000 0.974 223 N CA -0.436 52.536 53.050 -0.130 0.000 0.941 223 N CB -0.291 38.109 38.487 -0.146 0.000 1.122 223 N HN 0.234 nan 8.380 nan 0.000 0.507 224 N N 1.638 120.263 118.700 -0.126 0.000 2.620 224 N HA -0.213 4.527 4.740 -0.001 0.000 0.293 224 N C -1.217 174.202 175.510 -0.151 0.000 1.178 224 N CA 0.628 53.608 53.050 -0.116 0.000 0.750 224 N CB -0.565 37.896 38.487 -0.043 0.000 0.949 224 N HN 0.567 nan 8.380 nan 0.000 0.555 225 A N 2.115 124.737 122.820 -0.330 0.000 2.276 225 A HA 0.195 4.514 4.320 -0.001 0.000 0.300 225 A C 0.495 177.918 177.584 -0.268 0.000 1.235 225 A CA -0.477 51.245 52.037 -0.524 0.000 0.867 225 A CB 0.384 18.504 19.000 -1.466 0.000 1.137 225 A HN 0.533 nan 8.150 nan 0.000 0.527 226 H N 2.400 121.384 119.070 -0.143 0.000 3.195 226 H HA 0.422 4.977 4.556 -0.001 0.000 0.241 226 H C 0.017 175.324 175.328 -0.036 0.000 1.823 226 H CA 1.000 57.009 56.048 -0.065 0.000 1.466 226 H CB -0.293 29.467 29.762 -0.005 0.000 1.819 226 H HN 0.771 nan 8.280 nan 0.000 0.575 227 A N 3.718 126.447 122.820 -0.152 0.000 2.572 227 A HA 0.218 4.537 4.320 -0.001 0.000 0.295 227 A C 0.382 177.918 177.584 -0.080 0.000 1.072 227 A CA -0.673 51.332 52.037 -0.053 0.000 0.691 227 A CB 1.019 20.034 19.000 0.025 0.000 1.291 227 A HN 0.498 nan 8.150 nan 0.000 0.404 228 L N -0.179 121.054 121.223 0.017 0.000 2.141 228 L HA 0.094 4.433 4.340 -0.001 0.000 0.209 228 L C 0.024 176.972 176.870 0.129 0.000 1.094 228 L CA 1.832 56.698 54.840 0.044 0.000 0.763 228 L CB -0.365 41.738 42.059 0.072 0.000 0.908 228 L HN 0.689 nan 8.230 nan 0.000 0.437 229 F N -0.856 119.080 119.950 -0.025 0.000 2.539 229 F HA 0.545 5.071 4.527 -0.000 0.000 0.328 229 F C 0.396 176.192 175.800 -0.006 0.000 1.148 229 F CA -0.783 57.211 58.000 -0.010 0.000 0.940 229 F CB 1.676 40.690 39.000 0.022 0.000 1.194 229 F HN -0.194 nan 8.300 nan 0.000 0.438 230 G N 4.343 112.784 108.800 -0.598 0.000 4.530 230 G HA2 0.116 4.075 3.960 -0.001 0.000 0.284 230 G HA3 0.116 4.075 3.960 -0.001 0.000 0.284 230 G C -0.285 174.267 174.900 -0.580 0.000 1.008 230 G CA -0.638 44.156 45.100 -0.510 0.000 0.770 230 G HN 0.522 nan 8.290 nan 0.000 0.424 231 R N 1.772 121.661 120.500 -1.018 0.000 2.537 231 R HA 0.230 4.569 4.340 -0.001 0.000 0.281 231 R C -2.337 173.753 176.300 -0.350 0.000 0.988 231 R CA -1.137 54.587 56.100 -0.625 0.000 1.077 231 R CB -0.303 29.599 30.300 -0.663 0.000 0.932 231 R HN 0.024 nan 8.270 nan 0.000 0.409 232 P HA 0.024 nan 4.420 nan 0.000 0.266 232 P C -0.790 176.485 177.300 -0.042 0.000 1.195 232 P CA 0.456 63.501 63.100 -0.093 0.000 0.768 232 P CB 0.585 32.251 31.700 -0.056 0.000 0.838 233 M N 2.080 121.673 119.600 -0.011 0.000 2.243 233 M HA 0.308 4.788 4.480 -0.001 0.000 0.324 233 M C -1.007 175.306 176.300 0.021 0.000 1.031 233 M CA -0.701 54.614 55.300 0.026 0.000 0.949 233 M CB 1.892 34.522 32.600 0.050 0.000 1.615 233 M HN -0.047 nan 8.290 nan 0.000 0.430 234 V N 2.305 122.233 119.914 0.024 0.000 2.311 234 V HA 0.444 4.563 4.120 -0.001 0.000 0.275 234 V C 0.333 176.438 176.094 0.018 0.000 1.022 234 V CA -0.733 61.578 62.300 0.018 0.000 0.830 234 V CB 0.769 32.602 31.823 0.016 0.000 1.012 234 V HN 0.928 nan 8.190 nan 0.000 0.452 235 T N 1.580 116.144 114.554 0.017 0.000 2.912 235 T HA 0.529 4.879 4.350 -0.001 0.000 0.280 235 T C 0.423 175.131 174.700 0.012 0.000 0.989 235 T CA -0.356 61.754 62.100 0.016 0.000 0.995 235 T CB 1.531 70.410 68.868 0.018 0.000 1.077 235 T HN 0.739 nan 8.240 nan 0.000 0.531 236 S N 1.402 117.109 115.700 0.012 0.000 2.572 236 S HA 0.219 4.689 4.470 -0.001 0.000 0.279 236 S C -1.637 172.970 174.600 0.012 0.000 1.341 236 S CA -1.037 57.169 58.200 0.010 0.000 1.043 236 S CB 0.131 63.337 63.200 0.010 0.000 0.887 236 S HN 0.658 nan 8.310 nan 0.000 0.516 237 P HA -0.177 nan 4.420 nan 0.000 0.219 237 P C 0.777 178.088 177.300 0.018 0.000 1.144 237 P CA 1.339 64.448 63.100 0.015 0.000 0.806 237 P CB -0.184 31.525 31.700 0.015 0.000 0.771 238 E N -1.354 118.856 120.200 0.016 0.000 2.394 238 E HA 0.419 4.768 4.350 -0.001 0.000 0.191 238 E C 0.402 177.012 176.600 0.016 0.000 1.044 238 E CA -0.423 55.987 56.400 0.018 0.000 0.939 238 E CB 0.114 29.824 29.700 0.016 0.000 1.089 238 E HN 0.051 nan 8.360 nan 0.000 0.456 239 A N 0.869 123.698 122.820 0.016 0.000 2.248 239 A HA 0.512 4.831 4.320 -0.001 0.000 0.316 239 A C -0.045 177.547 177.584 0.015 0.000 1.101 239 A CA -0.507 51.538 52.037 0.014 0.000 0.875 239 A CB 1.016 20.024 19.000 0.014 0.000 1.207 239 A HN 0.089 nan 8.150 nan 0.000 0.504 240 T N 1.500 116.062 114.554 0.012 0.000 2.853 240 T HA 0.448 4.798 4.350 -0.001 0.000 0.317 240 T C -0.492 174.213 174.700 0.008 0.000 1.059 240 T CA 0.212 62.319 62.100 0.011 0.000 0.954 240 T CB -0.343 68.531 68.868 0.009 0.000 0.994 240 T HN 0.346 nan 8.240 nan 0.000 0.479 241 I N 3.427 124.002 120.570 0.008 0.000 2.342 241 I HA 0.548 4.718 4.170 -0.001 0.000 0.291 241 I C 0.340 176.456 176.117 -0.002 0.000 1.010 241 I CA -0.043 61.259 61.300 0.004 0.000 1.308 241 I CB 0.978 38.981 38.000 0.005 0.000 1.400 241 I HN 0.675 nan 8.210 nan 0.000 0.488 242 A N 7.458 130.272 122.820 -0.010 0.000 2.359 242 A HA 0.813 5.132 4.320 -0.001 0.000 0.303 242 A C -0.897 176.667 177.584 -0.033 0.000 1.066 242 A CA -0.443 51.584 52.037 -0.017 0.000 0.730 242 A CB 0.552 19.542 19.000 -0.015 0.000 1.211 242 A HN 0.517 nan 8.150 nan 0.000 0.439 243 I N 1.662 122.212 120.570 -0.033 0.000 2.307 243 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 243 I C 0.197 176.286 176.117 -0.047 0.000 1.021 243 I CA -0.006 61.263 61.300 -0.052 0.000 1.224 243 I CB 1.608 39.584 38.000 -0.040 0.000 1.376 243 I HN 0.718 nan 8.210 nan 0.000 0.470 244 E N 6.271 126.435 120.200 -0.061 0.000 2.130 244 E HA 0.368 4.718 4.350 -0.001 0.000 0.284 244 E C -0.738 175.834 176.600 -0.046 0.000 1.018 244 E CA -0.561 55.811 56.400 -0.047 0.000 0.817 244 E CB 0.647 30.319 29.700 -0.046 0.000 1.078 244 E HN 0.305 nan 8.360 nan 0.000 0.396 245 I N 5.014 125.566 120.570 -0.029 0.000 2.396 245 I HA -0.003 4.167 4.170 -0.001 0.000 0.289 245 I C 0.868 176.973 176.117 -0.021 0.000 1.056 245 I CA -0.210 61.078 61.300 -0.020 0.000 1.365 245 I CB 0.356 38.353 38.000 -0.006 0.000 1.407 245 I HN 0.662 nan 8.210 nan 0.000 0.509 246 E N 6.358 126.543 120.200 -0.024 0.000 2.413 246 E HA 0.075 4.425 4.350 -0.001 0.000 0.263 246 E C 0.520 177.104 176.600 -0.027 0.000 1.015 246 E CA 0.019 56.402 56.400 -0.029 0.000 0.916 246 E CB 1.096 30.777 29.700 -0.033 0.000 0.947 246 E HN 0.659 nan 8.360 nan 0.000 0.440 247 A N 4.686 127.490 122.820 -0.027 0.000 1.858 247 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 247 A C 1.537 179.100 177.584 -0.035 0.000 1.190 247 A CA 1.957 53.980 52.037 -0.024 0.000 0.617 247 A CB -0.625 18.363 19.000 -0.020 0.000 0.827 247 A HN 0.789 nan 8.150 nan 0.000 0.443 248 D N -0.223 120.150 120.400 -0.045 0.000 2.378 248 D HA 0.169 4.809 4.640 -0.001 0.000 0.222 248 D C 1.361 177.592 176.300 -0.115 0.000 0.980 248 D CA 0.856 54.817 54.000 -0.064 0.000 0.907 248 D CB -0.112 40.654 40.800 -0.056 0.000 0.899 248 D HN 0.487 nan 8.370 nan 0.000 0.527 249 G N -1.192 107.538 108.800 -0.117 0.000 2.666 249 G HA2 0.253 4.212 3.960 -0.001 0.000 0.207 249 G HA3 0.253 4.212 3.960 -0.001 0.000 0.207 249 G C -0.540 174.236 174.900 -0.207 0.000 1.481 249 G CA -0.444 44.538 45.100 -0.197 0.000 1.071 249 G HN 0.217 nan 8.290 nan 0.000 0.572 250 H N -0.984 118.090 119.070 0.007 0.000 2.616 250 H HA 0.311 4.867 4.556 -0.001 0.000 0.353 250 H C -0.785 174.547 175.328 0.007 0.000 1.170 250 H CA -0.960 55.093 56.048 0.008 0.000 1.212 250 H CB 1.622 31.392 29.762 0.013 0.000 1.653 250 H HN 0.249 nan 8.280 nan 0.000 0.537 251 D N 1.012 121.506 120.400 0.157 0.000 2.425 251 D HA 0.227 4.866 4.640 -0.001 0.000 0.247 251 D C -0.036 176.303 176.300 0.065 0.000 1.147 251 D CA 0.160 54.204 54.000 0.074 0.000 0.879 251 D CB 0.984 41.808 40.800 0.040 0.000 1.179 251 D HN 0.557 nan 8.370 nan 0.000 0.456 252 A N 2.205 125.050 122.820 0.043 0.000 2.326 252 A HA 0.683 5.003 4.320 -0.001 0.000 0.303 252 A C -0.714 176.872 177.584 0.004 0.000 1.164 252 A CA -0.390 51.670 52.037 0.039 0.000 0.929 252 A CB 0.688 19.711 19.000 0.039 0.000 1.363 252 A HN 0.416 nan 8.150 nan 0.000 0.498 253 L N -1.209 120.017 121.223 0.006 0.000 2.350 253 L HA 0.695 5.034 4.340 -0.001 0.000 0.260 253 L C -0.879 175.942 176.870 -0.081 0.000 1.015 253 L CA -0.415 54.379 54.840 -0.076 0.000 0.821 253 L CB 2.173 44.215 42.059 -0.028 0.000 1.370 253 L HN 0.409 nan 8.230 nan 0.000 0.416 254 V N 2.301 122.073 119.914 -0.237 0.000 2.686 254 V HA 0.581 4.700 4.120 -0.001 0.000 0.306 254 V C -1.181 174.731 176.094 -0.303 0.000 1.065 254 V CA -0.563 61.656 62.300 -0.136 0.000 0.894 254 V CB 1.837 33.617 31.823 -0.072 0.000 1.004 254 V HN 0.466 nan 8.190 nan 0.000 0.424 255 F N 2.429 122.399 119.950 0.034 0.000 2.563 255 F HA 0.666 5.192 4.527 -0.001 0.000 0.316 255 F C -0.005 175.807 175.800 0.020 0.000 1.076 255 F CA -0.737 57.284 58.000 0.034 0.000 0.921 255 F CB 1.833 40.861 39.000 0.047 0.000 1.209 255 F HN 0.314 nan 8.300 nan 0.000 0.462 256 C N 2.320 121.730 119.300 0.183 0.000 2.346 256 C HA 0.394 4.854 4.460 -0.001 0.000 0.326 256 C C -0.632 174.378 174.990 0.032 0.000 1.224 256 C CA -1.078 57.971 59.018 0.051 0.000 1.408 256 C CB 0.085 27.804 27.740 -0.036 0.000 2.089 256 C HN 0.950 nan 8.230 nan 0.000 0.456 257 D N 2.234 122.644 120.400 0.017 0.000 2.911 257 D HA -0.168 4.472 4.640 -0.001 0.000 0.227 257 D C 1.204 177.539 176.300 0.058 0.000 1.164 257 D CA 2.233 56.246 54.000 0.022 0.000 0.782 257 D CB -1.383 39.408 40.800 -0.015 0.000 1.094 257 D HN 1.399 nan 8.370 nan 0.000 0.425 258 G N -1.572 107.275 108.800 0.079 0.000 2.258 258 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.233 258 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.233 258 G C 0.648 175.620 174.900 0.120 0.000 1.006 258 G CA 0.502 45.632 45.100 0.050 0.000 0.620 258 G HN 0.497 nan 8.290 nan 0.000 0.511 259 R N -0.344 120.251 120.500 0.159 0.000 3.234 259 R HA 0.716 5.056 4.340 -0.001 0.000 0.223 259 R C 0.724 177.152 176.300 0.213 0.000 1.644 259 R CA -0.426 55.790 56.100 0.195 0.000 1.009 259 R CB -0.219 30.161 30.300 0.134 0.000 1.959 259 R HN 0.372 nan 8.270 nan 0.000 0.534 260 R N 1.495 122.083 120.500 0.148 0.000 3.188 260 R HA -0.187 4.152 4.340 -0.001 0.000 0.247 260 R C -0.008 176.301 176.300 0.015 0.000 0.918 260 R CA 0.777 56.933 56.100 0.092 0.000 0.629 260 R CB -1.591 28.774 30.300 0.108 0.000 1.087 260 R HN 0.653 nan 8.270 nan 0.000 0.462 261 E N 1.496 121.666 120.200 -0.050 0.000 2.418 261 E HA 0.192 4.541 4.350 -0.001 0.000 0.261 261 E C 0.003 176.473 176.600 -0.216 0.000 1.070 261 E CA 0.345 56.528 56.400 -0.362 0.000 0.931 261 E CB 0.551 29.934 29.700 -0.527 0.000 0.954 261 E HN 0.303 nan 8.360 nan 0.000 0.439 262 M N 3.099 122.548 119.600 -0.252 0.000 2.569 262 M HA 0.344 4.824 4.480 -0.001 0.000 0.279 262 M C -1.086 175.123 176.300 -0.153 0.000 1.253 262 M CA -1.037 54.178 55.300 -0.142 0.000 0.867 262 M CB 1.687 34.241 32.600 -0.077 0.000 1.727 262 M HN 0.398 nan 8.290 nan 0.000 0.467 263 L N 3.067 124.235 121.223 -0.091 0.000 2.289 263 L HA 0.518 4.857 4.340 -0.001 0.000 0.285 263 L C -1.362 175.481 176.870 -0.045 0.000 1.049 263 L CA -0.547 54.250 54.840 -0.071 0.000 0.804 263 L CB 1.079 43.111 42.059 -0.045 0.000 1.195 263 L HN 0.660 nan 8.230 nan 0.000 0.428 264 I N 6.770 127.319 120.570 -0.035 0.000 2.361 264 I HA 0.336 4.506 4.170 -0.001 0.000 0.282 264 I C -2.171 173.946 176.117 -0.000 0.000 1.075 264 I CA -2.945 58.345 61.300 -0.016 0.000 1.205 264 I CB 0.469 38.462 38.000 -0.012 0.000 1.406 264 I HN 0.296 nan 8.210 nan 0.000 0.481 265 P HA 0.105 nan 4.420 nan 0.000 0.268 265 P C 0.096 177.403 177.300 0.010 0.000 1.205 265 P CA -0.089 63.016 63.100 0.009 0.000 0.771 265 P CB 0.732 32.435 31.700 0.004 0.000 0.858 266 A N 2.938 125.769 122.820 0.018 0.000 2.483 266 A HA 0.424 4.743 4.320 -0.001 0.000 0.238 266 A C 1.629 179.212 177.584 -0.001 0.000 1.070 266 A CA 0.828 52.870 52.037 0.008 0.000 0.770 266 A CB -1.311 17.692 19.000 0.005 0.000 1.008 266 A HN 0.853 nan 8.150 nan 0.000 0.497 267 G N 0.999 109.795 108.800 -0.008 0.000 2.284 267 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.247 267 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.247 267 G C 0.890 175.785 174.900 -0.008 0.000 1.012 267 G CA 0.752 45.846 45.100 -0.010 0.000 0.618 267 G HN 1.256 nan 8.290 nan 0.000 0.521 268 S N -0.196 115.500 115.700 -0.006 0.000 2.629 268 S HA 0.546 5.015 4.470 -0.001 0.000 0.250 268 S C 0.620 175.214 174.600 -0.010 0.000 1.318 268 S CA 0.822 59.018 58.200 -0.006 0.000 0.970 268 S CB 0.738 63.935 63.200 -0.004 0.000 0.996 268 S HN 1.038 nan 8.310 nan 0.000 0.563 269 R N -0.170 120.325 120.500 -0.009 0.000 2.603 269 R HA 0.326 4.666 4.340 -0.001 0.000 0.280 269 R C -1.609 174.686 176.300 -0.009 0.000 1.185 269 R CA -0.334 55.759 56.100 -0.012 0.000 1.039 269 R CB 0.288 30.580 30.300 -0.013 0.000 1.247 269 R HN 0.602 nan 8.270 nan 0.000 0.413 270 L N 2.594 123.810 121.223 -0.010 0.000 2.473 270 L HA 0.306 4.645 4.340 -0.001 0.000 0.268 270 L C -0.281 176.587 176.870 -0.003 0.000 1.215 270 L CA 0.479 55.316 54.840 -0.006 0.000 0.823 270 L CB 0.901 42.956 42.059 -0.007 0.000 1.099 270 L HN 0.789 nan 8.230 nan 0.000 0.483 271 E N 1.726 121.928 120.200 0.004 0.000 2.367 271 E HA 0.350 4.700 4.350 -0.001 0.000 0.292 271 E C -1.812 174.797 176.600 0.015 0.000 0.900 271 E CA -0.449 55.956 56.400 0.007 0.000 0.807 271 E CB 1.774 31.479 29.700 0.008 0.000 1.337 271 E HN 0.265 nan 8.360 nan 0.000 0.394 272 V N 3.169 123.092 119.914 0.014 0.000 2.581 272 V HA 0.711 4.830 4.120 -0.001 0.000 0.303 272 V C -0.046 176.062 176.094 0.024 0.000 1.041 272 V CA -0.271 62.042 62.300 0.021 0.000 0.907 272 V CB 1.812 33.645 31.823 0.015 0.000 0.994 272 V HN 0.856 nan 8.190 nan 0.000 0.442 273 T N 1.279 115.854 114.554 0.035 0.000 2.792 273 T HA 0.505 4.854 4.350 -0.001 0.000 0.303 273 T C -0.733 173.999 174.700 0.053 0.000 1.310 273 T CA -0.944 61.179 62.100 0.039 0.000 1.007 273 T CB 1.840 70.731 68.868 0.038 0.000 1.335 273 T HN 0.524 nan 8.240 nan 0.000 0.504 274 R N 0.154 120.684 120.500 0.051 0.000 2.390 274 R HA 0.408 4.747 4.340 -0.001 0.000 0.291 274 R C -0.202 176.147 176.300 0.081 0.000 1.070 274 R CA -0.420 55.719 56.100 0.066 0.000 1.014 274 R CB 0.511 30.843 30.300 0.053 0.000 1.007 274 R HN 0.873 nan 8.270 nan 0.000 0.466 275 C N 4.526 123.897 119.300 0.118 0.000 2.527 275 C HA 0.085 4.545 4.460 -0.001 0.000 0.396 275 C C 2.278 177.324 174.990 0.094 0.000 1.289 275 C CA -0.661 58.433 59.018 0.126 0.000 2.047 275 C CB 0.182 28.047 27.740 0.209 0.000 2.568 275 C HN 0.821 nan 8.230 nan 0.000 0.573 276 V N 4.750 124.702 119.914 0.063 0.000 2.370 276 V HA -0.135 3.984 4.120 -0.001 0.000 0.252 276 V C 1.524 177.643 176.094 0.042 0.000 1.068 276 V CA 2.325 64.650 62.300 0.043 0.000 1.061 276 V CB -0.412 31.427 31.823 0.027 0.000 0.656 276 V HN 1.009 nan 8.190 nan 0.000 0.455 277 T N 0.470 115.048 114.554 0.040 0.000 2.947 277 T HA 0.344 4.693 4.350 -0.001 0.000 0.337 277 T C 0.135 174.880 174.700 0.075 0.000 1.139 277 T CA -0.176 61.943 62.100 0.031 0.000 0.992 277 T CB 1.001 69.854 68.868 -0.024 0.000 1.043 277 T HN 0.266 nan 8.240 nan 0.000 0.498 278 S N 1.932 117.693 115.700 0.103 0.000 2.569 278 S HA 0.207 4.676 4.470 -0.001 0.000 0.274 278 S C 0.941 175.648 174.600 0.178 0.000 1.353 278 S CA -0.614 57.681 58.200 0.158 0.000 1.023 278 S CB 0.719 63.997 63.200 0.130 0.000 0.876 278 S HN 0.546 nan 8.310 nan 0.000 0.540 279 V N 1.381 121.465 119.914 0.283 0.000 3.336 279 V HA 0.352 4.471 4.120 -0.001 0.000 0.304 279 V C -0.693 175.582 176.094 0.301 0.000 1.073 279 V CA -0.282 62.204 62.300 0.309 0.000 1.074 279 V CB 1.335 33.459 31.823 0.503 0.000 1.161 279 V HN 0.865 nan 8.190 nan 0.000 0.460 280 K N 2.400 122.976 120.400 0.293 0.000 2.323 280 K HA 0.450 4.769 4.320 -0.001 0.000 0.259 280 K C -1.725 175.081 176.600 0.344 0.000 0.947 280 K CA -0.041 56.404 56.287 0.263 0.000 0.819 280 K CB 1.164 33.748 32.500 0.140 0.000 1.109 280 K HN 0.524 nan 8.250 nan 0.000 0.429 281 W N 2.082 123.454 121.300 0.121 0.000 2.411 281 W HA 0.501 5.161 4.660 -0.001 0.000 0.317 281 W C -0.449 176.144 176.519 0.123 0.000 1.030 281 W CA -0.815 56.616 57.345 0.143 0.000 1.239 281 W CB 1.781 31.334 29.460 0.156 0.000 1.304 281 W HN 0.744 nan 8.180 nan 0.000 0.437 282 A N 5.122 128.012 122.820 0.117 0.000 2.666 282 A HA 0.480 4.800 4.320 -0.001 0.000 0.312 282 A C 0.127 177.795 177.584 0.139 0.000 1.471 282 A CA -0.564 51.521 52.037 0.081 0.000 1.134 282 A CB -0.184 18.688 19.000 -0.215 0.000 1.129 282 A HN 0.632 nan 8.150 nan 0.000 0.539 283 R N 2.320 122.959 120.500 0.232 0.000 2.242 283 R HA 0.319 4.658 4.340 -0.001 0.000 0.334 283 R C 0.849 177.251 176.300 0.170 0.000 1.071 283 R CA -0.208 56.010 56.100 0.195 0.000 0.922 283 R CB 0.472 30.884 30.300 0.188 0.000 1.023 283 R HN 0.781 nan 8.270 nan 0.000 0.458 284 L N 0.850 122.148 121.223 0.125 0.000 2.034 284 L HA 0.021 4.361 4.340 -0.001 0.000 0.203 284 L C 0.481 177.369 176.870 0.031 0.000 1.074 284 L CA 0.930 55.824 54.840 0.091 0.000 0.748 284 L CB -0.112 41.999 42.059 0.086 0.000 0.905 284 L HN 0.577 nan 8.230 nan 0.000 0.439 285 D N 0.543 120.962 120.400 0.032 0.000 2.380 285 D HA 0.096 4.735 4.640 -0.001 0.000 0.230 285 D C -0.257 176.062 176.300 0.032 0.000 1.154 285 D CA 0.103 54.112 54.000 0.014 0.000 0.859 285 D CB 1.153 41.955 40.800 0.004 0.000 1.045 285 D HN -0.125 nan 8.370 nan 0.000 0.495 286 S N 2.171 117.888 115.700 0.028 0.000 4.069 286 S HA 0.424 4.893 4.470 -0.001 0.000 0.192 286 S C 0.292 174.915 174.600 0.038 0.000 1.441 286 S CA -0.586 57.639 58.200 0.043 0.000 0.994 286 S CB -0.033 63.189 63.200 0.037 0.000 1.456 286 S HN 0.512 nan 8.310 nan 0.000 0.458 287 A N 3.085 125.926 122.820 0.035 0.000 2.282 287 A HA 0.887 5.207 4.320 -0.001 0.000 0.324 287 A C -2.362 175.250 177.584 0.047 0.000 1.119 287 A CA -1.741 50.312 52.037 0.028 0.000 0.880 287 A CB 0.211 19.212 19.000 0.001 0.000 1.294 287 A HN 0.390 nan 8.150 nan 0.000 0.493 288 P HA 0.224 nan 4.420 nan 0.000 0.281 288 P C 0.279 177.612 177.300 0.054 0.000 1.249 288 P CA -0.393 62.779 63.100 0.120 0.000 0.810 288 P CB 0.605 32.404 31.700 0.165 0.000 1.008 289 F N 2.156 122.026 119.950 -0.133 0.000 2.202 289 F HA -0.211 4.316 4.527 -0.001 0.000 0.301 289 F C 1.852 177.399 175.800 -0.422 0.000 1.082 289 F CA 2.184 59.909 58.000 -0.459 0.000 1.313 289 F CB -0.977 37.407 39.000 -1.026 0.000 1.024 289 F HN 0.237 nan 8.300 nan 0.000 0.495 290 T N -0.209 114.277 114.554 -0.114 0.000 2.822 290 T HA -0.215 4.134 4.350 -0.001 0.000 0.270 290 T C 1.464 176.053 174.700 -0.186 0.000 1.064 290 T CA 1.607 63.690 62.100 -0.029 0.000 1.131 290 T CB -0.355 68.690 68.868 0.295 0.000 0.858 290 T HN 0.360 nan 8.240 nan 0.000 0.483 291 D N 0.481 120.763 120.400 -0.197 0.000 2.162 291 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 291 D C 2.397 178.516 176.300 -0.302 0.000 0.964 291 D CA 0.578 54.468 54.000 -0.183 0.000 0.847 291 D CB -0.108 40.624 40.800 -0.113 0.000 0.988 291 D HN 0.256 nan 8.370 nan 0.000 0.480 292 R N 0.353 120.574 120.500 -0.465 0.000 2.075 292 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 292 R C 2.357 178.252 176.300 -0.675 0.000 1.140 292 R CA 0.804 56.534 56.100 -0.618 0.000 0.928 292 R CB -0.729 29.059 30.300 -0.853 0.000 0.834 292 R HN 0.108 nan 8.270 nan 0.000 0.429 293 L N 0.875 121.529 121.223 -0.949 0.000 2.051 293 L HA -0.194 4.145 4.340 -0.001 0.000 0.214 293 L C 2.183 178.815 176.870 -0.396 0.000 1.076 293 L CA 1.763 56.111 54.840 -0.820 0.000 0.758 293 L CB -0.701 40.675 42.059 -1.139 0.000 0.890 293 L HN 0.119 nan 8.230 nan 0.000 0.433 294 V N -0.299 119.456 119.914 -0.266 0.000 2.346 294 V HA -0.215 3.905 4.120 -0.001 0.000 0.244 294 V C 2.880 178.939 176.094 -0.058 0.000 1.037 294 V CA 1.825 64.072 62.300 -0.089 0.000 1.029 294 V CB -0.341 31.453 31.823 -0.047 0.000 0.663 294 V HN 0.757 nan 8.190 nan 0.000 0.454 295 R N 0.759 121.192 120.500 -0.112 0.000 2.080 295 R HA -0.134 4.205 4.340 -0.001 0.000 0.236 295 R C 2.233 178.514 176.300 -0.031 0.000 1.137 295 R CA 2.168 58.224 56.100 -0.073 0.000 0.943 295 R CB -0.735 29.501 30.300 -0.107 0.000 0.846 295 R HN 0.394 nan 8.270 nan 0.000 0.431 296 K N -0.717 119.638 120.400 -0.074 0.000 2.228 296 K HA -0.021 4.299 4.320 -0.001 0.000 0.202 296 K C 1.635 178.417 176.600 0.304 0.000 1.051 296 K CA 0.758 57.072 56.287 0.045 0.000 0.960 296 K CB -0.026 32.447 32.500 -0.045 0.000 0.743 296 K HN 0.214 nan 8.250 nan 0.000 0.458 297 F N 1.092 121.043 119.950 0.001 0.000 2.664 297 F HA 0.109 4.636 4.527 -0.001 0.000 0.296 297 F C 0.220 176.017 175.800 -0.005 0.000 1.125 297 F CA -0.192 57.803 58.000 -0.008 0.000 1.444 297 F CB -0.200 38.770 39.000 -0.050 0.000 1.114 297 F HN -0.035 nan 8.300 nan 0.000 0.576 298 R N 0.174 120.780 120.500 0.177 0.000 3.184 298 R HA -0.164 4.176 4.340 -0.001 0.000 0.257 298 R C -0.896 175.455 176.300 0.086 0.000 0.999 298 R CA -0.009 56.147 56.100 0.093 0.000 0.670 298 R CB -2.493 27.848 30.300 0.068 0.000 1.197 298 R HN 0.117 nan 8.270 nan 0.000 0.419 299 L N 1.702 122.980 121.223 0.092 0.000 2.361 299 L HA 0.247 4.587 4.340 -0.001 0.000 0.278 299 L C -1.416 175.489 176.870 0.058 0.000 1.113 299 L CA -1.873 53.018 54.840 0.085 0.000 0.849 299 L CB 0.354 42.469 42.059 0.093 0.000 1.155 299 L HN -0.079 nan 8.230 nan 0.000 0.452 300 P HA -0.018 nan 4.420 nan 0.000 0.268 300 P C 0.637 177.961 177.300 0.041 0.000 1.485 300 P CA -0.064 63.060 63.100 0.040 0.000 1.102 300 P CB 0.465 32.186 31.700 0.035 0.000 1.501 301 V N 1.548 121.485 119.914 0.038 0.000 3.633 301 V HA 0.028 4.148 4.120 -0.001 0.000 0.283 301 V C 0.901 177.013 176.094 0.030 0.000 1.305 301 V CA 0.505 62.828 62.300 0.038 0.000 1.153 301 V CB -1.665 30.180 31.823 0.038 0.000 0.950 301 V HN 0.533 nan 8.190 nan 0.000 0.432 302 T N 0.000 114.570 114.554 0.026 0.000 3.816 302 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 302 T CA 0.000 62.112 62.100 0.021 0.000 1.349 302 T CB 0.000 68.880 68.868 0.020 0.000 0.612 302 T HN 0.000 nan 8.240 nan 0.000 0.658