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 2df5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LCNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMCYE MELEAVKVAI DATA SEQUENCE EVALTQDMIN KST 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 2.203 122.638 120.400 0.057 0.000 2.345 2 K HA 0.849 5.169 4.320 -0.000 0.000 0.255 2 K C -1.049 175.610 176.600 0.099 0.000 0.934 2 K CA -0.811 55.558 56.287 0.137 0.000 0.801 2 K CB 3.104 35.658 32.500 0.089 0.000 1.137 2 K HN 0.479 nan 8.250 nan 0.000 0.424 3 V N 3.910 123.922 119.914 0.164 0.000 2.487 3 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 3 V C -0.520 175.654 176.094 0.133 0.000 1.028 3 V CA -1.014 61.336 62.300 0.083 0.000 0.860 3 V CB 1.940 33.782 31.823 0.031 0.000 0.991 3 V HN 0.575 nan 8.190 nan 0.000 0.427 4 L N 6.787 128.019 121.223 0.015 0.000 2.296 4 L HA 0.749 5.089 4.340 -0.000 0.000 0.286 4 L C -1.000 175.802 176.870 -0.114 0.000 1.023 4 L CA -0.176 54.657 54.840 -0.011 0.000 0.812 4 L CB 1.779 43.789 42.059 -0.082 0.000 1.223 4 L HN 0.472 nan 8.230 nan 0.000 0.421 5 V N 4.134 123.999 119.914 -0.081 0.000 2.487 5 V HA 0.543 4.662 4.120 -0.000 0.000 0.298 5 V C 0.292 176.311 176.094 -0.124 0.000 1.028 5 V CA -0.466 61.746 62.300 -0.147 0.000 0.860 5 V CB 2.041 33.805 31.823 -0.098 0.000 0.991 5 V HN 0.923 nan 8.190 nan 0.000 0.427 6 T N 1.462 115.914 114.554 -0.169 0.000 2.932 6 T HA 0.919 5.269 4.350 -0.000 0.000 0.289 6 T C 0.010 174.604 174.700 -0.177 0.000 1.039 6 T CA -0.301 61.720 62.100 -0.133 0.000 1.024 6 T CB 2.153 70.984 68.868 -0.062 0.000 1.090 6 T HN 0.991 nan 8.240 nan 0.000 0.496 7 G N 0.190 108.879 108.800 -0.186 0.000 2.798 7 G HA2 0.726 4.686 3.960 -0.000 0.000 0.286 7 G HA3 0.726 4.686 3.960 -0.000 0.000 0.286 7 G C -1.867 172.916 174.900 -0.195 0.000 1.389 7 G CA -1.050 43.996 45.100 -0.091 0.000 0.894 7 G HN 0.617 nan 8.290 nan 0.000 0.488 8 F N -0.061 119.938 119.950 0.083 0.000 2.579 8 F HA 0.427 4.954 4.527 -0.000 0.000 0.324 8 F C 0.782 176.654 175.800 0.119 0.000 1.058 8 F CA -0.813 57.235 58.000 0.080 0.000 0.944 8 F CB 2.114 41.151 39.000 0.061 0.000 1.245 8 F HN 0.694 nan 8.300 nan 0.000 0.477 9 E N 1.621 122.018 120.200 0.329 0.000 2.405 9 E HA 0.364 4.714 4.350 -0.000 0.000 0.253 9 E C -2.731 174.064 176.600 0.325 0.000 1.257 9 E CA -1.836 54.711 56.400 0.244 0.000 0.960 9 E CB -0.015 29.789 29.700 0.173 0.000 1.077 9 E HN 0.142 nan 8.360 nan 0.000 0.512 10 P HA 0.107 nan 4.420 nan 0.000 0.272 10 P C -1.050 176.456 177.300 0.344 0.000 1.223 10 P CA 0.179 63.427 63.100 0.248 0.000 0.784 10 P CB 0.157 31.932 31.700 0.125 0.000 0.923 11 F N -2.564 117.439 119.950 0.087 0.000 2.779 11 F HA 0.645 5.172 4.527 0.000 0.000 0.316 11 F C 0.642 176.487 175.800 0.075 0.000 1.164 11 F CA -0.675 57.373 58.000 0.080 0.000 0.924 11 F CB 0.226 39.283 39.000 0.094 0.000 1.348 11 F HN 0.527 nan 8.300 nan 0.000 0.467 12 G N 0.264 109.102 108.800 0.064 0.000 2.258 12 G HA2 0.245 4.205 3.960 -0.000 0.000 0.274 12 G HA3 0.245 4.205 3.960 -0.000 0.000 0.274 12 G C 1.354 176.194 174.900 -0.099 0.000 1.021 12 G CA 1.354 46.410 45.100 -0.074 0.000 0.798 12 G HN 2.782 nan 8.290 nan 0.000 0.507 13 G N -1.612 107.161 108.800 -0.044 0.000 2.284 13 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.247 13 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.247 13 G C 0.404 175.271 174.900 -0.055 0.000 1.012 13 G CA 0.846 45.924 45.100 -0.036 0.000 0.618 13 G HN 1.046 nan 8.290 nan 0.000 0.521 14 E N 0.280 120.417 120.200 -0.105 0.000 2.436 14 E HA 0.267 4.617 4.350 -0.000 0.000 0.262 14 E C 1.189 177.767 176.600 -0.036 0.000 1.063 14 E CA 0.215 56.564 56.400 -0.084 0.000 0.944 14 E CB 0.757 30.386 29.700 -0.118 0.000 0.950 14 E HN 0.314 nan 8.360 nan 0.000 0.444 15 K N 0.691 121.077 120.400 -0.024 0.000 2.262 15 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 15 K C 0.551 177.160 176.600 0.015 0.000 1.049 15 K CA 0.580 56.864 56.287 -0.004 0.000 0.979 15 K CB 0.123 32.615 32.500 -0.013 0.000 0.773 15 K HN 0.511 nan 8.250 nan 0.000 0.474 16 I N -3.408 117.175 120.570 0.021 0.000 3.191 16 I HA 0.474 4.644 4.170 -0.000 0.000 0.313 16 I C -1.416 174.754 176.117 0.089 0.000 1.193 16 I CA -1.079 60.251 61.300 0.050 0.000 0.968 16 I CB 1.836 39.853 38.000 0.028 0.000 1.262 16 I HN -0.266 nan 8.210 nan 0.000 0.456 17 N N 2.612 121.390 118.700 0.130 0.000 2.504 17 N HA 0.440 5.179 4.740 -0.000 0.000 0.280 17 N C -2.222 173.402 175.510 0.189 0.000 1.052 17 N CA -2.067 51.104 53.050 0.200 0.000 0.887 17 N CB 2.651 41.311 38.487 0.289 0.000 1.323 17 N HN 0.495 nan 8.380 nan 0.000 0.509 18 P HA -0.153 nan 4.420 nan 0.000 0.218 18 P C 1.100 178.561 177.300 0.268 0.000 1.146 18 P CA 1.489 64.735 63.100 0.244 0.000 0.813 18 P CB 0.028 31.900 31.700 0.285 0.000 0.778 19 T N -2.793 111.904 114.554 0.239 0.000 3.007 19 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 19 T C 1.870 176.668 174.700 0.163 0.000 1.107 19 T CA 1.007 63.225 62.100 0.198 0.000 1.118 19 T CB -0.649 68.357 68.868 0.229 0.000 0.889 19 T HN 0.260 nan 8.240 nan 0.000 0.506 20 E N 0.986 121.288 120.200 0.171 0.000 2.076 20 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 20 E C 2.479 179.138 176.600 0.098 0.000 0.979 20 E CA 0.385 56.858 56.400 0.121 0.000 0.807 20 E CB -0.015 29.757 29.700 0.121 0.000 0.761 20 E HN 0.515 nan 8.360 nan 0.000 0.454 21 R N 0.291 120.858 120.500 0.111 0.000 2.075 21 R HA -0.034 4.305 4.340 -0.000 0.000 0.232 21 R C 2.517 178.941 176.300 0.206 0.000 1.126 21 R CA 1.359 57.512 56.100 0.089 0.000 0.963 21 R CB -0.295 29.954 30.300 -0.083 0.000 0.858 21 R HN 0.286 nan 8.270 nan 0.000 0.435 22 I N 0.859 121.598 120.570 0.281 0.000 2.163 22 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 22 I C 2.625 178.795 176.117 0.087 0.000 1.085 22 I CA 1.421 62.836 61.300 0.191 0.000 1.347 22 I CB -0.460 37.601 38.000 0.102 0.000 1.044 22 I HN 0.213 nan 8.210 nan 0.000 0.408 23 A N 0.647 123.504 122.820 0.061 0.000 1.933 23 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 23 A C 2.321 179.920 177.584 0.026 0.000 1.175 23 A CA 1.644 53.693 52.037 0.020 0.000 0.628 23 A CB -0.423 18.579 19.000 0.004 0.000 0.814 23 A HN 0.346 nan 8.150 nan 0.000 0.444 24 K N -0.638 119.788 120.400 0.043 0.000 2.103 24 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 24 K C 1.308 177.926 176.600 0.031 0.000 1.052 24 K CA 1.332 57.637 56.287 0.031 0.000 0.945 24 K CB -0.203 32.316 32.500 0.031 0.000 0.722 24 K HN 0.356 nan 8.250 nan 0.000 0.443 25 D N 0.926 121.362 120.400 0.060 0.000 2.183 25 D HA -0.071 4.568 4.640 -0.000 0.000 0.203 25 D C 1.802 178.115 176.300 0.022 0.000 0.969 25 D CA 0.863 54.899 54.000 0.060 0.000 0.842 25 D CB 0.052 40.930 40.800 0.130 0.000 0.957 25 D HN 0.120 nan 8.370 nan 0.000 0.484 26 L N 0.172 121.400 121.223 0.009 0.000 2.307 26 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 26 L C 0.606 177.449 176.870 -0.046 0.000 1.099 26 L CA -0.086 54.741 54.840 -0.022 0.000 0.816 26 L CB -0.144 41.898 42.059 -0.028 0.000 0.952 26 L HN -0.118 nan 8.230 nan 0.000 0.455 27 D N 0.481 120.859 120.400 -0.037 0.000 2.531 27 D HA 0.164 4.804 4.640 -0.000 0.000 0.239 27 D C 1.262 177.498 176.300 -0.107 0.000 1.144 27 D CA 1.432 55.393 54.000 -0.065 0.000 0.869 27 D CB 0.781 41.564 40.800 -0.028 0.000 1.160 27 D HN 0.325 nan 8.370 nan 0.000 0.484 28 G N 3.473 112.153 108.800 -0.200 0.000 2.304 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 28 G C 0.678 175.480 174.900 -0.163 0.000 1.014 28 G CA 0.243 45.217 45.100 -0.210 0.000 0.619 28 G HN 0.597 nan 8.290 nan 0.000 0.525 29 I N 2.529 123.027 120.570 -0.120 0.000 2.329 29 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 29 I C 0.837 176.897 176.117 -0.095 0.000 1.109 29 I CA -0.303 60.944 61.300 -0.089 0.000 1.297 29 I CB 0.578 38.543 38.000 -0.058 0.000 1.433 29 I HN 0.069 nan 8.210 nan 0.000 0.509 30 K N 6.697 127.040 120.400 -0.095 0.000 2.414 30 K HA 0.319 4.639 4.320 -0.000 0.000 0.272 30 K C -0.304 176.261 176.600 -0.058 0.000 0.993 30 K CA 0.206 56.443 56.287 -0.083 0.000 0.964 30 K CB 0.916 33.371 32.500 -0.074 0.000 0.925 30 K HN 0.535 nan 8.250 nan 0.000 0.487 31 I N 2.503 123.043 120.570 -0.049 0.000 2.595 31 I HA 0.179 4.349 4.170 -0.000 0.000 0.275 31 I C 0.731 176.830 176.117 -0.030 0.000 1.092 31 I CA -0.172 61.105 61.300 -0.038 0.000 1.145 31 I CB 0.867 38.844 38.000 -0.038 0.000 1.276 31 I HN 1.046 nan 8.210 nan 0.000 0.497 32 G N 4.809 113.593 108.800 -0.028 0.000 3.226 32 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.270 32 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.270 32 G C 0.324 175.211 174.900 -0.022 0.000 1.592 32 G CA 0.307 45.394 45.100 -0.022 0.000 1.055 32 G HN 0.480 nan 8.290 nan 0.000 0.582 33 D N 1.618 122.006 120.400 -0.019 0.000 2.525 33 D HA 0.496 5.136 4.640 -0.000 0.000 0.231 33 D C 0.858 177.149 176.300 -0.015 0.000 1.216 33 D CA 0.747 54.736 54.000 -0.017 0.000 0.813 33 D CB 1.060 41.852 40.800 -0.013 0.000 1.108 33 D HN 0.779 nan 8.370 nan 0.000 0.524 34 A N 0.945 123.755 122.820 -0.016 0.000 2.306 34 A HA 0.480 4.800 4.320 -0.000 0.000 0.314 34 A C 0.130 177.701 177.584 -0.023 0.000 1.164 34 A CA -0.422 51.611 52.037 -0.006 0.000 0.822 34 A CB 1.123 20.123 19.000 -0.000 0.000 1.130 34 A HN -0.093 nan 8.150 nan 0.000 0.496 35 Q N 0.462 120.259 119.800 -0.006 0.000 2.259 35 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 35 Q C -0.947 175.000 176.000 -0.089 0.000 0.914 35 Q CA -0.421 55.325 55.803 -0.095 0.000 0.904 35 Q CB 1.786 30.472 28.738 -0.087 0.000 1.213 35 Q HN 0.485 nan 8.270 nan 0.000 0.428 36 V N 3.363 123.128 119.914 -0.248 0.000 2.448 36 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 36 V C -0.937 174.961 176.094 -0.327 0.000 1.025 36 V CA -0.653 61.560 62.300 -0.145 0.000 0.859 36 V CB 0.763 32.526 31.823 -0.100 0.000 0.988 36 V HN 0.547 nan 8.190 nan 0.000 0.431 37 F N 2.088 122.006 119.950 -0.052 0.000 2.482 37 F HA 0.764 5.291 4.527 0.000 0.000 0.331 37 F C 0.757 176.522 175.800 -0.058 0.000 1.115 37 F CA -0.717 57.253 58.000 -0.049 0.000 0.955 37 F CB 2.094 41.065 39.000 -0.048 0.000 1.136 37 F HN 0.549 nan 8.300 nan 0.000 0.452 38 G N 3.690 112.545 108.800 0.092 0.000 2.487 38 G HA2 0.670 4.630 3.960 -0.000 0.000 0.314 38 G HA3 0.670 4.630 3.960 -0.000 0.000 0.314 38 G C -0.815 174.106 174.900 0.036 0.000 1.267 38 G CA -0.703 44.418 45.100 0.035 0.000 0.937 38 G HN 0.345 nan 8.290 nan 0.000 0.481 39 R N 1.501 122.006 120.500 0.008 0.000 2.686 39 R HA 0.524 4.864 4.340 -0.000 0.000 0.286 39 R C -0.843 175.429 176.300 -0.046 0.000 0.969 39 R CA -0.800 55.296 56.100 -0.007 0.000 0.898 39 R CB 2.242 32.536 30.300 -0.010 0.000 1.183 39 R HN 0.340 nan 8.270 nan 0.000 0.456 40 V N 4.051 123.942 119.914 -0.037 0.000 2.472 40 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 40 V C 0.454 176.495 176.094 -0.089 0.000 1.037 40 V CA -0.753 61.514 62.300 -0.055 0.000 0.908 40 V CB 1.552 33.376 31.823 0.002 0.000 0.985 40 V HN 0.467 nan 8.190 nan 0.000 0.454 41 L N 6.190 127.300 121.223 -0.189 0.000 2.334 41 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 41 L C -2.357 174.508 176.870 -0.009 0.000 1.020 41 L CA -1.869 52.858 54.840 -0.187 0.000 0.812 41 L CB 2.549 44.332 42.059 -0.461 0.000 1.264 41 L HN 0.428 nan 8.230 nan 0.000 0.439 42 P HA 0.106 nan 4.420 nan 0.000 0.290 42 P C -0.472 176.895 177.300 0.112 0.000 1.276 42 P CA -0.362 62.791 63.100 0.089 0.000 0.808 42 P CB 1.695 33.421 31.700 0.043 0.000 0.966 43 V N 4.188 124.138 119.914 0.060 0.000 1.973 43 V HA 0.092 4.212 4.120 -0.000 0.000 0.255 43 V C 0.394 176.309 176.094 -0.299 0.000 1.605 43 V CA 0.218 62.405 62.300 -0.189 0.000 1.542 43 V CB -0.549 31.119 31.823 -0.259 0.000 1.504 43 V HN 0.289 nan 8.190 nan 0.000 0.505 44 V N 2.330 122.068 119.914 -0.292 0.000 2.711 44 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 44 V C -0.355 175.562 176.094 -0.294 0.000 1.097 44 V CA -0.919 61.218 62.300 -0.271 0.000 0.906 44 V CB 2.028 33.807 31.823 -0.074 0.000 1.015 44 V HN 0.416 nan 8.190 nan 0.000 0.427 45 F N 3.028 122.832 119.950 -0.243 0.000 2.506 45 F HA 0.492 5.019 4.527 -0.000 0.000 0.351 45 F C 1.639 177.398 175.800 -0.068 0.000 1.136 45 F CA 2.035 59.830 58.000 -0.341 0.000 1.298 45 F CB 0.953 39.711 39.000 -0.404 0.000 1.145 45 F HN 0.862 nan 8.300 nan 0.000 0.593 46 G N 1.589 110.576 108.800 0.311 0.000 4.526 46 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.217 46 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.217 46 G C 1.264 176.274 174.900 0.183 0.000 1.428 46 G CA 0.591 45.834 45.100 0.239 0.000 0.928 46 G HN 0.642 nan 8.290 nan 0.000 0.639 47 K N 1.850 122.324 120.400 0.122 0.000 2.063 47 K HA 0.284 4.604 4.320 -0.000 0.000 0.208 47 K C 2.836 179.493 176.600 0.095 0.000 1.048 47 K CA 2.902 59.240 56.287 0.085 0.000 0.928 47 K CB -0.964 31.567 32.500 0.052 0.000 0.713 47 K HN 1.134 nan 8.250 nan 0.000 0.442 48 A N 0.659 123.556 122.820 0.130 0.000 1.972 48 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 48 A C 2.132 179.799 177.584 0.138 0.000 1.169 48 A CA 1.877 53.998 52.037 0.140 0.000 0.635 48 A CB -0.531 18.590 19.000 0.203 0.000 0.810 48 A HN 0.450 nan 8.150 nan 0.000 0.446 49 K N -0.060 120.463 120.400 0.205 0.000 2.025 49 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 49 K C 1.866 178.488 176.600 0.037 0.000 1.049 49 K CA 1.547 57.872 56.287 0.063 0.000 0.933 49 K CB -0.178 32.366 32.500 0.074 0.000 0.714 49 K HN 0.613 nan 8.250 nan 0.000 0.438 50 E N 0.142 120.379 120.200 0.062 0.000 2.038 50 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 50 E C 2.004 178.615 176.600 0.018 0.000 1.000 50 E CA 1.642 58.066 56.400 0.040 0.000 0.803 50 E CB -0.089 29.639 29.700 0.046 0.000 0.750 50 E HN 0.079 nan 8.360 nan 0.000 0.448 51 V N 1.407 121.331 119.914 0.017 0.000 2.332 51 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 51 V C 2.308 178.384 176.094 -0.029 0.000 1.055 51 V CA 1.556 63.854 62.300 -0.004 0.000 1.038 51 V CB -0.452 31.369 31.823 -0.004 0.000 0.651 51 V HN 0.215 nan 8.190 nan 0.000 0.450 52 L N 0.211 121.409 121.223 -0.041 0.000 1.994 52 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 52 L C 2.551 179.365 176.870 -0.094 0.000 1.071 52 L CA 1.954 56.746 54.840 -0.079 0.000 0.745 52 L CB -0.857 41.135 42.059 -0.112 0.000 0.892 52 L HN 0.264 nan 8.230 nan 0.000 0.431 53 E N 0.105 120.266 120.200 -0.066 0.000 2.085 53 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 53 E C 2.172 178.752 176.600 -0.033 0.000 0.994 53 E CA 1.417 57.788 56.400 -0.049 0.000 0.801 53 E CB -0.378 29.335 29.700 0.021 0.000 0.743 53 E HN 0.547 nan 8.360 nan 0.000 0.453 54 K N 0.446 120.834 120.400 -0.019 0.000 2.057 54 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 54 K C 2.083 178.663 176.600 -0.033 0.000 1.049 54 K CA 1.593 57.873 56.287 -0.012 0.000 0.931 54 K CB -0.019 32.477 32.500 -0.006 0.000 0.714 54 K HN 0.038 nan 8.250 nan 0.000 0.440 55 T N 2.097 116.619 114.554 -0.053 0.000 2.777 55 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 55 T C 1.880 176.522 174.700 -0.097 0.000 1.040 55 T CA 1.194 63.250 62.100 -0.074 0.000 1.141 55 T CB -0.118 68.710 68.868 -0.067 0.000 0.868 55 T HN 0.160 nan 8.240 nan 0.000 0.444 56 L N 0.678 121.833 121.223 -0.113 0.000 2.083 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 56 L C 2.798 179.703 176.870 0.058 0.000 1.083 56 L CA 1.314 56.089 54.840 -0.110 0.000 0.752 56 L CB -0.491 41.310 42.059 -0.431 0.000 0.899 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 E N 0.586 120.818 120.200 0.054 0.000 2.072 57 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 57 E C 2.020 178.628 176.600 0.014 0.000 0.985 57 E CA 1.416 57.893 56.400 0.127 0.000 0.801 57 E CB -0.009 29.752 29.700 0.101 0.000 0.750 57 E HN 0.405 nan 8.360 nan 0.000 0.452 58 E N -0.033 120.144 120.200 -0.039 0.000 2.017 58 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 58 E C 2.128 178.631 176.600 -0.162 0.000 0.997 58 E CA 1.653 58.003 56.400 -0.084 0.000 0.804 58 E CB -0.189 29.462 29.700 -0.082 0.000 0.757 58 E HN 0.408 nan 8.360 nan 0.000 0.448 59 I N 0.232 120.658 120.570 -0.240 0.000 2.333 59 I HA -0.116 4.054 4.170 -0.000 0.000 0.246 59 I C 0.617 176.535 176.117 -0.331 0.000 1.106 59 I CA 0.594 61.645 61.300 -0.414 0.000 1.411 59 I CB -0.015 37.604 38.000 -0.636 0.000 1.082 59 I HN 0.060 nan 8.210 nan 0.000 0.420 60 K N -0.064 120.196 120.400 -0.234 0.000 3.244 60 K HA -0.142 4.178 4.320 -0.000 0.000 0.270 60 K C -2.332 174.109 176.600 -0.264 0.000 1.016 60 K CA -0.361 55.698 56.287 -0.380 0.000 0.754 60 K CB -1.714 30.417 32.500 -0.616 0.000 1.326 60 K HN 0.249 nan 8.250 nan 0.000 0.465 61 P HA -0.042 nan 4.420 nan 0.000 0.268 61 P C 0.273 177.580 177.300 0.010 0.000 1.208 61 P CA -0.048 63.013 63.100 -0.065 0.000 0.777 61 P CB 0.530 32.195 31.700 -0.057 0.000 0.875 62 D N 0.864 121.263 120.400 -0.001 0.000 2.271 62 D HA 0.105 4.745 4.640 -0.000 0.000 0.206 62 D C 0.613 176.924 176.300 0.018 0.000 0.967 62 D CA 1.183 55.193 54.000 0.017 0.000 0.867 62 D CB 0.458 41.259 40.800 0.002 0.000 0.960 62 D HN 0.318 nan 8.370 nan 0.000 0.509 63 I N 0.571 121.141 120.570 -0.001 0.000 2.534 63 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 63 I C -1.073 175.005 176.117 -0.064 0.000 1.077 63 I CA -0.820 60.465 61.300 -0.025 0.000 1.051 63 I CB 2.442 40.425 38.000 -0.028 0.000 1.234 63 I HN -0.252 nan 8.210 nan 0.000 0.425 64 A N 7.686 130.442 122.820 -0.107 0.000 2.319 64 A HA 0.856 5.176 4.320 -0.000 0.000 0.310 64 A C -0.898 176.466 177.584 -0.367 0.000 1.152 64 A CA -0.381 51.509 52.037 -0.245 0.000 0.783 64 A CB 0.880 19.757 19.000 -0.205 0.000 1.184 64 A HN 0.663 nan 8.150 nan 0.000 0.474 65 I N 4.074 124.370 120.570 -0.457 0.000 2.411 65 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 65 I C -0.684 175.082 176.117 -0.586 0.000 1.012 65 I CA -0.511 60.545 61.300 -0.407 0.000 1.119 65 I CB 1.336 39.195 38.000 -0.236 0.000 1.261 65 I HN 0.631 nan 8.210 nan 0.000 0.448 66 H N 5.767 124.644 119.070 -0.321 0.000 2.489 66 H HA 0.486 5.042 4.556 -0.000 0.000 0.322 66 H C -0.530 174.137 175.328 -1.102 0.000 1.091 66 H CA -0.505 55.206 56.048 -0.561 0.000 1.291 66 H CB 2.116 31.670 29.762 -0.346 0.000 1.436 66 H HN 0.193 nan 8.280 nan 0.000 0.480 67 V N 2.131 121.643 119.914 -0.670 0.000 2.581 67 V HA 0.697 4.817 4.120 -0.000 0.000 0.303 67 V C 0.670 176.650 176.094 -0.190 0.000 1.041 67 V CA -0.754 61.220 62.300 -0.543 0.000 0.907 67 V CB 1.983 33.682 31.823 -0.208 0.000 0.994 67 V HN 0.955 nan 8.190 nan 0.000 0.442 68 G N 2.049 110.866 108.800 0.029 0.000 2.672 68 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 68 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 68 G C -1.758 173.376 174.900 0.391 0.000 1.375 68 G CA -0.784 44.584 45.100 0.447 0.000 0.890 68 G HN 0.683 nan 8.290 nan 0.000 0.476 69 L N 1.178 122.649 121.223 0.413 0.000 2.265 69 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 69 L C 0.323 177.394 176.870 0.334 0.000 1.058 69 L CA -0.747 54.299 54.840 0.344 0.000 0.809 69 L CB 1.253 43.522 42.059 0.351 0.000 1.179 69 L HN 0.602 nan 8.230 nan 0.000 0.429 70 A N 7.184 130.119 122.820 0.192 0.000 2.644 70 A HA 0.562 4.882 4.320 -0.000 0.000 0.343 70 A C -2.470 174.998 177.584 -0.194 0.000 1.324 70 A CA -1.503 50.536 52.037 0.003 0.000 0.846 70 A CB 0.104 19.055 19.000 -0.081 0.000 1.128 70 A HN 0.488 nan 8.150 nan 0.000 0.484 71 P HA 0.241 nan 4.420 nan 0.000 0.264 71 P C 1.248 178.385 177.300 -0.272 0.000 1.183 71 P CA 2.070 64.740 63.100 -0.717 0.000 0.763 71 P CB 0.830 32.197 31.700 -0.554 0.000 0.807 72 G N 1.829 110.544 108.800 -0.142 0.000 2.241 72 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 72 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 72 G C 0.441 175.359 174.900 0.030 0.000 0.998 72 G CA -0.283 44.827 45.100 0.016 0.000 0.621 72 G HN 0.566 nan 8.290 nan 0.000 0.519 73 R N 1.192 121.696 120.500 0.008 0.000 2.491 73 R HA 0.512 4.852 4.340 -0.000 0.000 0.283 73 R C 1.854 178.221 176.300 0.111 0.000 1.072 73 R CA 0.865 57.014 56.100 0.082 0.000 1.048 73 R CB 0.867 31.214 30.300 0.078 0.000 0.983 73 R HN 0.421 nan 8.270 nan 0.000 0.450 74 S N 1.138 116.928 115.700 0.150 0.000 2.517 74 S HA 0.368 4.838 4.470 -0.000 0.000 0.214 74 S C 0.508 175.202 174.600 0.155 0.000 0.991 74 S CA 0.143 58.423 58.200 0.134 0.000 0.906 74 S CB 0.526 63.787 63.200 0.103 0.000 0.789 74 S HN 0.582 nan 8.310 nan 0.000 0.513 75 A N 0.813 123.763 122.820 0.217 0.000 2.552 75 A HA 0.698 5.018 4.320 -0.000 0.000 0.288 75 A C -0.764 176.876 177.584 0.094 0.000 1.193 75 A CA -0.888 51.259 52.037 0.184 0.000 0.713 75 A CB 0.477 19.642 19.000 0.274 0.000 1.305 75 A HN 0.191 nan 8.150 nan 0.000 0.424 76 I N 2.109 122.701 120.570 0.037 0.000 2.648 76 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 76 I C 0.482 176.457 176.117 -0.238 0.000 1.153 76 I CA 0.688 61.965 61.300 -0.038 0.000 1.426 76 I CB 0.408 38.401 38.000 -0.012 0.000 1.381 76 I HN 0.667 nan 8.210 nan 0.000 0.571 77 S N 6.688 122.237 115.700 -0.252 0.000 2.557 77 S HA 0.722 5.192 4.470 -0.000 0.000 0.291 77 S C -0.663 173.868 174.600 -0.116 0.000 1.116 77 S CA -0.863 57.056 58.200 -0.468 0.000 0.992 77 S CB 1.909 64.734 63.200 -0.626 0.000 1.028 77 S HN 0.372 nan 8.310 nan 0.000 0.484 78 I N 2.482 122.994 120.570 -0.096 0.000 2.339 78 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 78 I C 0.010 176.184 176.117 0.095 0.000 0.994 78 I CA -0.652 60.662 61.300 0.024 0.000 1.191 78 I CB 1.097 39.095 38.000 -0.003 0.000 1.343 78 I HN 0.548 nan 8.210 nan 0.000 0.458 79 E N 5.823 126.136 120.200 0.187 0.000 2.360 79 E HA 0.073 4.423 4.350 -0.000 0.000 0.269 79 E C 0.657 177.370 176.600 0.187 0.000 1.022 79 E CA 0.006 56.534 56.400 0.213 0.000 0.887 79 E CB 1.487 31.349 29.700 0.271 0.000 0.990 79 E HN 0.527 nan 8.360 nan 0.000 0.426 80 R N 3.016 123.630 120.500 0.190 0.000 2.175 80 R HA 0.239 4.579 4.340 -0.000 0.000 0.202 80 R C 0.583 177.072 176.300 0.315 0.000 1.018 80 R CA 0.326 56.552 56.100 0.210 0.000 1.029 80 R CB 0.542 30.953 30.300 0.185 0.000 0.959 80 R HN 0.583 nan 8.270 nan 0.000 0.480 81 I N 0.390 121.124 120.570 0.273 0.000 2.769 81 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 81 I C -1.731 174.499 176.117 0.189 0.000 1.128 81 I CA -1.048 60.405 61.300 0.254 0.000 1.031 81 I CB 2.260 40.388 38.000 0.212 0.000 1.235 81 I HN 0.101 nan 8.210 nan 0.000 0.423 82 A N 6.667 129.609 122.820 0.203 0.000 2.304 82 A HA 0.760 5.079 4.320 -0.000 0.000 0.323 82 A C -1.271 176.481 177.584 0.280 0.000 1.195 82 A CA -0.465 51.721 52.037 0.249 0.000 0.826 82 A CB 1.377 20.562 19.000 0.307 0.000 1.184 82 A HN 0.433 nan 8.150 nan 0.000 0.496 83 V N 2.484 122.515 119.914 0.195 0.000 2.513 83 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 83 V C 0.502 176.517 176.094 -0.132 0.000 1.035 83 V CA -0.841 61.496 62.300 0.063 0.000 0.889 83 V CB 1.722 33.547 31.823 0.004 0.000 0.988 83 V HN 0.904 nan 8.190 nan 0.000 0.440 84 N N 3.341 121.833 118.700 -0.346 0.000 3.210 84 N HA 0.346 5.086 4.740 -0.000 0.000 0.314 84 N C -0.313 174.960 175.510 -0.396 0.000 1.291 84 N CA 0.329 52.918 53.050 -0.769 0.000 1.202 84 N CB -0.154 37.945 38.487 -0.647 0.000 1.475 84 N HN 0.905 nan 8.380 nan 0.000 0.554 85 A N 0.753 123.416 122.820 -0.261 0.000 2.587 85 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 85 A C -1.161 176.368 177.584 -0.091 0.000 1.087 85 A CA -0.657 51.287 52.037 -0.154 0.000 0.692 85 A CB 1.228 20.163 19.000 -0.108 0.000 1.291 85 A HN 0.246 nan 8.150 nan 0.000 0.407 86 I N 1.157 121.666 120.570 -0.102 0.000 2.512 86 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 86 I C -1.346 174.703 176.117 -0.112 0.000 1.069 86 I CA -0.221 61.010 61.300 -0.115 0.000 1.056 86 I CB 2.221 40.051 38.000 -0.282 0.000 1.229 86 I HN 0.627 nan 8.210 nan 0.000 0.429 87 D N 5.865 126.240 120.400 -0.042 0.000 2.823 87 D HA 0.241 4.880 4.640 -0.000 0.000 0.255 87 D C -0.344 175.981 176.300 0.040 0.000 1.257 87 D CA -0.171 53.814 54.000 -0.026 0.000 0.803 87 D CB 1.575 42.361 40.800 -0.024 0.000 1.384 87 D HN 0.607 nan 8.370 nan 0.000 0.541 88 A N 1.858 124.735 122.820 0.093 0.000 2.524 88 A HA 0.097 4.417 4.320 -0.000 0.000 0.250 88 A C 1.436 179.067 177.584 0.079 0.000 1.078 88 A CA 0.192 52.359 52.037 0.217 0.000 0.761 88 A CB 0.434 19.687 19.000 0.421 0.000 1.012 88 A HN 0.522 nan 8.150 nan 0.000 0.500 89 R N 1.310 121.810 120.500 -0.001 0.000 2.193 89 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 89 R C 0.541 176.816 176.300 -0.042 0.000 1.055 89 R CA 1.289 57.367 56.100 -0.038 0.000 0.995 89 R CB -0.217 30.040 30.300 -0.071 0.000 0.893 89 R HN 0.881 nan 8.270 nan 0.000 0.459 90 I N -2.994 117.533 120.570 -0.070 0.000 2.934 90 I HA 0.581 4.751 4.170 -0.000 0.000 0.306 90 I C -2.742 173.446 176.117 0.118 0.000 1.110 90 I CA -3.133 58.153 61.300 -0.023 0.000 1.019 90 I CB 2.511 40.456 38.000 -0.092 0.000 1.227 90 I HN -0.233 nan 8.210 nan 0.000 0.434 91 P HA 0.143 nan 4.420 nan 0.000 0.274 91 P C -1.148 176.326 177.300 0.291 0.000 1.256 91 P CA -0.010 63.221 63.100 0.218 0.000 0.795 91 P CB 0.621 32.401 31.700 0.133 0.000 1.038 92 D N -0.542 119.992 120.400 0.224 0.000 2.440 92 D HA 0.005 4.645 4.640 -0.000 0.000 0.269 92 D C 0.660 177.005 176.300 0.074 0.000 1.249 92 D CA -0.381 53.645 54.000 0.043 0.000 1.055 92 D CB -0.790 39.850 40.800 -0.266 0.000 1.104 92 D HN 0.311 nan 8.370 nan 0.000 0.561 93 N N -1.130 117.584 118.700 0.023 0.000 2.609 93 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 93 N C 0.274 175.815 175.510 0.052 0.000 1.157 93 N CA 0.353 53.441 53.050 0.064 0.000 0.918 93 N CB 0.141 38.666 38.487 0.063 0.000 0.978 93 N HN 0.435 nan 8.380 nan 0.000 0.448 94 E N -0.775 119.451 120.200 0.043 0.000 2.624 94 E HA 0.147 4.496 4.350 -0.000 0.000 0.210 94 E C 0.624 177.257 176.600 0.056 0.000 0.997 94 E CA -0.242 56.186 56.400 0.046 0.000 0.999 94 E CB 0.935 30.659 29.700 0.039 0.000 1.040 94 E HN 0.310 nan 8.360 nan 0.000 0.469 95 G N 2.250 111.091 108.800 0.069 0.000 2.159 95 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 95 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 95 G C 0.140 175.088 174.900 0.080 0.000 0.977 95 G CA 0.091 45.233 45.100 0.070 0.000 0.652 95 G HN 0.127 nan 8.290 nan 0.000 0.531 96 K N 0.479 120.943 120.400 0.106 0.000 2.248 96 K HA 0.437 4.757 4.320 -0.000 0.000 0.281 96 K C 0.125 176.827 176.600 0.170 0.000 1.054 96 K CA -0.404 55.954 56.287 0.118 0.000 0.903 96 K CB 0.966 33.547 32.500 0.135 0.000 1.077 96 K HN 0.152 nan 8.250 nan 0.000 0.474 97 K N 5.879 126.336 120.400 0.094 0.000 2.530 97 K HA 0.263 4.583 4.320 -0.000 0.000 0.230 97 K C -0.819 175.770 176.600 -0.017 0.000 1.002 97 K CA -0.396 55.946 56.287 0.091 0.000 1.014 97 K CB 0.413 32.958 32.500 0.075 0.000 1.286 97 K HN 0.539 nan 8.250 nan 0.000 0.480 98 I N 3.425 123.910 120.570 -0.140 0.000 2.441 98 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 98 I C 0.029 176.041 176.117 -0.176 0.000 1.049 98 I CA 0.006 61.159 61.300 -0.244 0.000 1.381 98 I CB 1.046 38.731 38.000 -0.525 0.000 1.409 98 I HN 0.511 nan 8.210 nan 0.000 0.523 99 E N 5.150 125.275 120.200 -0.125 0.000 2.248 99 E HA 0.232 4.582 4.350 -0.000 0.000 0.267 99 E C -1.282 175.265 176.600 -0.088 0.000 0.877 99 E CA -0.880 55.468 56.400 -0.087 0.000 0.759 99 E CB 1.514 31.182 29.700 -0.053 0.000 1.182 99 E HN 0.466 nan 8.360 nan 0.000 0.418 100 D N 2.296 122.649 120.400 -0.078 0.000 2.890 100 D HA -0.205 4.435 4.640 -0.000 0.000 0.226 100 D C -0.617 175.630 176.300 -0.088 0.000 1.207 100 D CA 1.383 55.339 54.000 -0.074 0.000 0.764 100 D CB -0.486 40.280 40.800 -0.056 0.000 0.948 100 D HN 0.510 nan 8.370 nan 0.000 0.404 101 E N 0.129 120.263 120.200 -0.110 0.000 2.343 101 E HA 0.386 4.736 4.350 -0.000 0.000 0.278 101 E C -2.638 173.885 176.600 -0.128 0.000 0.910 101 E CA -1.701 54.629 56.400 -0.117 0.000 0.757 101 E CB 2.647 32.264 29.700 -0.139 0.000 1.218 101 E HN -0.123 nan 8.360 nan 0.000 0.435 102 P HA 0.193 nan 4.420 nan 0.000 0.276 102 P C 0.257 177.467 177.300 -0.150 0.000 1.252 102 P CA -0.073 62.932 63.100 -0.158 0.000 0.802 102 P CB 1.290 32.904 31.700 -0.143 0.000 1.035 103 I N 0.064 120.499 120.570 -0.225 0.000 2.400 103 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 103 I C 0.608 176.658 176.117 -0.111 0.000 1.109 103 I CA 1.156 62.372 61.300 -0.140 0.000 1.425 103 I CB 0.172 38.017 38.000 -0.257 0.000 1.094 103 I HN 0.020 nan 8.210 nan 0.000 0.425 104 V N 2.283 122.092 119.914 -0.175 0.000 2.445 104 V HA 0.293 4.413 4.120 -0.000 0.000 0.283 104 V C -2.478 173.554 176.094 -0.103 0.000 1.014 104 V CA -1.524 60.712 62.300 -0.106 0.000 0.852 104 V CB 1.068 32.802 31.823 -0.149 0.000 1.021 104 V HN -0.015 nan 8.190 nan 0.000 0.435 105 P HA 0.159 nan 4.420 nan 0.000 0.263 105 P C 1.137 178.415 177.300 -0.037 0.000 1.175 105 P CA 1.619 64.685 63.100 -0.056 0.000 0.761 105 P CB 0.593 32.271 31.700 -0.037 0.000 0.794 106 G N 1.500 110.276 108.800 -0.039 0.000 2.189 106 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.267 106 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.267 106 G C 0.449 175.346 174.900 -0.006 0.000 0.975 106 G CA 0.127 45.216 45.100 -0.019 0.000 0.644 106 G HN 0.866 nan 8.290 nan 0.000 0.537 107 A N 0.252 123.060 122.820 -0.019 0.000 2.279 107 A HA 0.804 5.123 4.320 -0.000 0.000 0.303 107 A C -1.598 175.977 177.584 -0.016 0.000 1.108 107 A CA -1.111 50.937 52.037 0.017 0.000 0.830 107 A CB 0.417 19.385 19.000 -0.052 0.000 1.106 107 A HN 0.159 nan 8.150 nan 0.000 0.493 108 P HA 0.017 nan 4.420 nan 0.000 0.263 108 P C 0.831 178.037 177.300 -0.157 0.000 1.168 108 P CA 0.493 63.473 63.100 -0.200 0.000 0.759 108 P CB 0.295 31.696 31.700 -0.499 0.000 0.782 109 T N 0.652 115.117 114.554 -0.149 0.000 2.778 109 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 109 T C 0.762 175.400 174.700 -0.103 0.000 1.050 109 T CA 1.808 63.833 62.100 -0.126 0.000 1.137 109 T CB -0.132 68.668 68.868 -0.112 0.000 0.860 109 T HN 0.687 nan 8.240 nan 0.000 0.468 110 A N -0.800 121.920 122.820 -0.167 0.000 2.610 110 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 110 A C -2.115 175.276 177.584 -0.322 0.000 1.086 110 A CA -0.886 51.085 52.037 -0.110 0.000 0.677 110 A CB 0.974 19.896 19.000 -0.130 0.000 1.278 110 A HN 0.249 nan 8.150 nan 0.000 0.414 111 Y N -0.705 119.561 120.300 -0.056 0.000 2.462 111 Y HA 0.610 5.160 4.550 -0.000 0.000 0.346 111 Y C -0.432 175.421 175.900 -0.077 0.000 0.976 111 Y CA -0.416 57.615 58.100 -0.115 0.000 1.044 111 Y CB 2.191 40.580 38.460 -0.119 0.000 1.230 111 Y HN 0.636 nan 8.280 nan 0.000 0.455 112 F N 1.203 121.287 119.950 0.223 0.000 2.385 112 F HA 0.256 4.783 4.527 -0.000 0.000 0.336 112 F C 0.833 176.704 175.800 0.118 0.000 1.100 112 F CA -0.653 57.431 58.000 0.141 0.000 1.116 112 F CB 1.308 40.370 39.000 0.103 0.000 1.166 112 F HN 0.379 nan 8.300 nan 0.000 0.511 113 S N 0.983 116.882 115.700 0.332 0.000 2.568 113 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 113 S C 0.908 175.593 174.600 0.141 0.000 1.338 113 S CA -0.221 58.095 58.200 0.194 0.000 1.045 113 S CB 0.634 63.934 63.200 0.167 0.000 0.873 113 S HN 0.789 nan 8.310 nan 0.000 0.516 114 T N 3.149 117.756 114.554 0.089 0.000 3.105 114 T HA 0.335 4.685 4.350 -0.000 0.000 0.253 114 T C 0.583 175.302 174.700 0.031 0.000 1.047 114 T CA -0.314 61.820 62.100 0.056 0.000 0.944 114 T CB -0.412 68.478 68.868 0.036 0.000 1.016 114 T HN 0.456 nan 8.240 nan 0.000 0.544 115 L N 1.494 122.737 121.223 0.032 0.000 2.456 115 L HA 0.378 4.718 4.340 -0.000 0.000 0.257 115 L C -2.067 174.805 176.870 0.003 0.000 1.162 115 L CA -2.602 52.245 54.840 0.011 0.000 0.808 115 L CB 0.557 42.622 42.059 0.009 0.000 1.136 115 L HN -0.094 nan 8.230 nan 0.000 0.466 116 P HA 0.096 nan 4.420 nan 0.000 0.225 116 P C 1.004 178.292 177.300 -0.021 0.000 1.813 116 P CA -0.143 62.947 63.100 -0.016 0.000 1.013 116 P CB -0.243 31.446 31.700 -0.019 0.000 1.961 117 I N -1.615 118.947 120.570 -0.014 0.000 2.194 117 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 117 I C 1.429 177.526 176.117 -0.033 0.000 1.093 117 I CA 1.661 62.952 61.300 -0.015 0.000 1.355 117 I CB -0.487 37.517 38.000 0.006 0.000 1.046 117 I HN -0.069 nan 8.210 nan 0.000 0.413 118 K N 1.674 122.054 120.400 -0.034 0.000 2.103 118 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 118 K C 2.064 178.631 176.600 -0.055 0.000 1.052 118 K CA 1.392 57.654 56.287 -0.042 0.000 0.945 118 K CB -0.295 32.186 32.500 -0.032 0.000 0.722 118 K HN 0.505 nan 8.250 nan 0.000 0.443 119 K N 0.412 120.785 120.400 -0.044 0.000 2.167 119 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 119 K C 2.183 178.749 176.600 -0.057 0.000 1.052 119 K CA 0.542 56.803 56.287 -0.044 0.000 0.956 119 K CB -0.006 32.476 32.500 -0.031 0.000 0.735 119 K HN 0.020 nan 8.250 nan 0.000 0.451 120 I N 1.121 121.657 120.570 -0.057 0.000 2.179 120 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 120 I C 2.596 178.653 176.117 -0.100 0.000 1.088 120 I CA 1.219 62.481 61.300 -0.063 0.000 1.357 120 I CB -0.144 37.825 38.000 -0.052 0.000 1.051 120 I HN 0.248 nan 8.210 nan 0.000 0.409 121 M N 0.972 120.489 119.600 -0.137 0.000 2.117 121 M HA -0.274 4.206 4.480 -0.000 0.000 0.262 121 M C 2.372 178.424 176.300 -0.413 0.000 1.065 121 M CA 1.876 57.013 55.300 -0.273 0.000 1.114 121 M CB -0.168 32.280 32.600 -0.253 0.000 1.361 121 M HN 0.044 nan 8.290 nan 0.000 0.408 122 K N 0.191 120.451 120.400 -0.232 0.000 2.057 122 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 122 K C 2.032 178.594 176.600 -0.062 0.000 1.049 122 K CA 1.782 57.985 56.287 -0.141 0.000 0.931 122 K CB -0.090 32.376 32.500 -0.057 0.000 0.714 122 K HN 0.131 nan 8.250 nan 0.000 0.440 123 K N 1.041 121.407 120.400 -0.056 0.000 2.057 123 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 123 K C 1.979 178.580 176.600 0.001 0.000 1.050 123 K CA 1.209 57.485 56.287 -0.019 0.000 0.935 123 K CB -0.218 32.267 32.500 -0.025 0.000 0.715 123 K HN 0.190 nan 8.250 nan 0.000 0.439 124 L N -0.377 120.834 121.223 -0.020 0.000 2.083 124 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 124 L C 2.254 179.208 176.870 0.139 0.000 1.083 124 L CA 1.581 56.440 54.840 0.032 0.000 0.752 124 L CB -0.479 41.587 42.059 0.012 0.000 0.899 124 L HN 0.421 nan 8.230 nan 0.000 0.433 125 H N -0.556 118.523 119.070 0.014 0.000 2.389 125 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 125 H C 2.039 177.374 175.328 0.013 0.000 1.081 125 H CA 0.993 57.052 56.048 0.019 0.000 1.345 125 H CB 0.255 30.032 29.762 0.024 0.000 1.393 125 H HN 0.430 nan 8.280 nan 0.000 0.520 126 E N 0.496 120.779 120.200 0.137 0.000 2.204 126 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 126 E C 1.746 178.376 176.600 0.050 0.000 0.989 126 E CA 0.305 56.748 56.400 0.073 0.000 0.824 126 E CB 0.238 29.966 29.700 0.047 0.000 0.756 126 E HN 0.273 nan 8.360 nan 0.000 0.477 127 R N -0.244 120.287 120.500 0.051 0.000 2.310 127 R HA 0.059 4.398 4.340 -0.000 0.000 0.202 127 R C 0.964 177.285 176.300 0.035 0.000 0.933 127 R CA 0.690 56.809 56.100 0.033 0.000 1.054 127 R CB 0.397 30.711 30.300 0.023 0.000 0.985 127 R HN 0.283 nan 8.270 nan 0.000 0.489 128 G N 1.651 110.479 108.800 0.047 0.000 2.147 128 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.244 128 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.244 128 G C 0.104 175.027 174.900 0.039 0.000 1.005 128 G CA -0.052 45.067 45.100 0.032 0.000 0.713 128 G HN 0.313 nan 8.290 nan 0.000 0.515 129 I N 2.494 123.106 120.570 0.071 0.000 2.330 129 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 129 I C -1.744 174.454 176.117 0.136 0.000 1.025 129 I CA -2.434 58.913 61.300 0.078 0.000 1.197 129 I CB 1.576 39.612 38.000 0.060 0.000 1.358 129 I HN -0.096 nan 8.210 nan 0.000 0.467 130 P HA 0.144 nan 4.420 nan 0.000 0.263 130 P C -0.769 176.654 177.300 0.205 0.000 1.195 130 P CA 0.156 63.329 63.100 0.123 0.000 0.762 130 P CB 1.099 32.849 31.700 0.082 0.000 0.799 131 A N 3.834 126.864 122.820 0.350 0.000 2.594 131 A HA 0.786 5.106 4.320 -0.000 0.000 0.295 131 A C -1.616 176.175 177.584 0.345 0.000 1.071 131 A CA -0.608 51.566 52.037 0.229 0.000 0.685 131 A CB 1.436 20.488 19.000 0.087 0.000 1.285 131 A HN 0.614 nan 8.150 nan 0.000 0.405 132 Y N -0.261 120.117 120.300 0.130 0.000 2.638 132 Y HA 0.772 5.322 4.550 -0.000 0.000 0.335 132 Y C -1.184 174.762 175.900 0.077 0.000 1.155 132 Y CA -1.776 56.388 58.100 0.106 0.000 1.046 132 Y CB 0.812 39.336 38.460 0.107 0.000 1.303 132 Y HN 0.454 nan 8.280 nan 0.000 0.460 133 I N 2.775 123.502 120.570 0.262 0.000 2.352 133 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 133 I C 0.336 176.627 176.117 0.289 0.000 1.036 133 I CA 0.043 61.442 61.300 0.165 0.000 1.336 133 I CB 0.898 38.973 38.000 0.125 0.000 1.407 133 I HN 0.727 nan 8.210 nan 0.000 0.497 134 S N 5.261 121.071 115.700 0.183 0.000 2.541 134 S HA 0.352 4.822 4.470 -0.000 0.000 0.283 134 S C 0.630 175.343 174.600 0.188 0.000 1.196 134 S CA -0.534 57.814 58.200 0.246 0.000 1.062 134 S CB 0.451 63.763 63.200 0.187 0.000 1.009 134 S HN 0.635 nan 8.310 nan 0.000 0.502 135 N N 1.886 120.689 118.700 0.172 0.000 2.235 135 N HA 0.186 4.926 4.740 -0.000 0.000 0.209 135 N C -0.965 174.622 175.510 0.128 0.000 1.122 135 N CA -0.203 52.936 53.050 0.150 0.000 0.845 135 N CB 0.763 39.328 38.487 0.131 0.000 1.004 135 N HN 0.399 nan 8.380 nan 0.000 0.499 136 S N -0.226 115.545 115.700 0.119 0.000 2.652 136 S HA 0.479 4.949 4.470 -0.000 0.000 0.273 136 S C -0.432 174.213 174.600 0.075 0.000 1.172 136 S CA -0.658 57.594 58.200 0.087 0.000 1.009 136 S CB 0.990 64.225 63.200 0.058 0.000 1.094 136 S HN 0.143 nan 8.310 nan 0.000 0.471 137 A N 3.181 126.050 122.820 0.081 0.000 2.302 137 A HA 0.665 4.985 4.320 -0.000 0.000 0.219 137 A C 1.404 179.005 177.584 0.029 0.000 1.243 137 A CA 0.571 52.663 52.037 0.092 0.000 0.856 137 A CB -1.267 17.751 19.000 0.031 0.000 0.893 137 A HN 2.259 nan 8.150 nan 0.000 0.491 138 G N -1.204 107.604 108.800 0.013 0.000 2.725 138 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 138 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 138 G C -0.048 174.879 174.900 0.045 0.000 1.357 138 G CA -0.180 44.928 45.100 0.013 0.000 0.866 138 G HN 0.629 nan 8.290 nan 0.000 0.548 139 L N 0.022 121.289 121.223 0.074 0.000 3.289 139 L HA 0.342 4.682 4.340 -0.000 0.000 0.291 139 L C 0.693 177.684 176.870 0.202 0.000 1.279 139 L CA -0.424 54.474 54.840 0.097 0.000 1.025 139 L CB 0.105 42.194 42.059 0.050 0.000 1.413 139 L HN 0.565 nan 8.230 nan 0.000 0.593 140 Y N 0.068 120.386 120.300 0.031 0.000 2.803 140 Y HA 0.223 4.773 4.550 -0.000 0.000 0.427 140 Y C 1.372 177.273 175.900 0.002 0.000 1.339 140 Y CA 0.001 58.122 58.100 0.035 0.000 1.702 140 Y CB 0.309 38.708 38.460 -0.102 0.000 1.659 140 Y HN -0.103 nan 8.280 nan 0.000 0.721 141 L N -0.312 120.485 121.223 -0.710 0.000 2.156 141 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 141 L C 2.345 179.109 176.870 -0.176 0.000 1.095 141 L CA 0.995 55.464 54.840 -0.619 0.000 0.770 141 L CB -0.624 40.765 42.059 -1.117 0.000 0.914 141 L HN 0.617 nan 8.230 nan 0.000 0.439 142 C N -0.675 118.447 119.300 -0.296 0.000 2.429 142 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 142 C C 2.660 177.412 174.990 -0.397 0.000 1.262 142 C CA 1.178 60.004 59.018 -0.320 0.000 1.733 142 C CB -1.178 26.309 27.740 -0.422 0.000 2.010 142 C HN 0.651 nan 8.230 nan 0.000 0.483 143 N N -0.350 118.253 118.700 -0.163 0.000 2.188 143 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 143 N C 1.662 177.247 175.510 0.125 0.000 1.018 143 N CA 1.191 54.217 53.050 -0.041 0.000 0.858 143 N CB -0.430 38.085 38.487 0.046 0.000 0.989 143 N HN 0.574 nan 8.380 nan 0.000 0.426 144 Y N 0.615 120.934 120.300 0.032 0.000 2.081 144 Y HA -0.223 4.327 4.550 -0.000 0.000 0.280 144 Y C 2.107 178.075 175.900 0.114 0.000 1.163 144 Y CA 1.794 59.956 58.100 0.103 0.000 1.135 144 Y CB -0.669 37.873 38.460 0.136 0.000 0.970 144 Y HN -0.039 nan 8.280 nan 0.000 0.498 145 V N 0.692 120.717 119.914 0.186 0.000 2.358 145 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 145 V C 2.545 178.602 176.094 -0.063 0.000 1.047 145 V CA 2.161 64.464 62.300 0.005 0.000 1.035 145 V CB -0.709 31.189 31.823 0.125 0.000 0.658 145 V HN 0.589 nan 8.190 nan 0.000 0.452 146 M N -1.031 118.620 119.600 0.085 0.000 2.080 146 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 146 M C 2.233 178.592 176.300 0.098 0.000 1.068 146 M CA 2.340 57.731 55.300 0.152 0.000 1.109 146 M CB -0.347 32.333 32.600 0.133 0.000 1.342 146 M HN 0.462 nan 8.290 nan 0.000 0.405 147 Y N 0.854 121.168 120.300 0.022 0.000 2.145 147 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 147 Y C 1.887 177.792 175.900 0.007 0.000 1.145 147 Y CA 1.969 60.104 58.100 0.058 0.000 1.148 147 Y CB -0.333 38.159 38.460 0.053 0.000 0.981 147 Y HN 0.193 nan 8.280 nan 0.000 0.507 148 L N -1.092 120.160 121.223 0.048 0.000 2.042 148 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 148 L C 2.799 179.615 176.870 -0.090 0.000 1.076 148 L CA 1.683 56.505 54.840 -0.031 0.000 0.749 148 L CB -0.842 41.124 42.059 -0.156 0.000 0.893 148 L HN 0.207 nan 8.230 nan 0.000 0.432 149 S N -0.045 115.575 115.700 -0.133 0.000 2.356 149 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 149 S C 1.967 176.481 174.600 -0.143 0.000 1.032 149 S CA 1.133 59.273 58.200 -0.100 0.000 1.005 149 S CB -0.169 63.032 63.200 0.001 0.000 0.867 149 S HN 0.288 nan 8.310 nan 0.000 0.449 150 L N 0.294 121.372 121.223 -0.241 0.000 2.141 150 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 150 L C 2.487 178.849 176.870 -0.848 0.000 1.094 150 L CA 1.531 56.090 54.840 -0.468 0.000 0.763 150 L CB -0.506 41.277 42.059 -0.461 0.000 0.908 150 L HN 0.442 nan 8.230 nan 0.000 0.437 151 H N -1.127 117.421 119.070 -0.869 0.000 2.395 151 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 151 H C 2.278 177.388 175.328 -0.363 0.000 1.070 151 H CA 1.915 57.544 56.048 -0.699 0.000 1.356 151 H CB 0.036 29.583 29.762 -0.358 0.000 1.401 151 H HN 0.318 nan 8.280 nan 0.000 0.524 152 H N -0.860 117.977 119.070 -0.388 0.000 2.321 152 H HA -0.123 4.433 4.556 0.000 0.000 0.300 152 H C 2.596 177.650 175.328 -0.457 0.000 1.087 152 H CA 1.980 57.787 56.048 -0.402 0.000 1.319 152 H CB -0.273 29.298 29.762 -0.320 0.000 1.379 152 H HN 0.319 nan 8.280 nan 0.000 0.501 153 S N -0.601 114.955 115.700 -0.240 0.000 2.370 153 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 153 S C 2.308 176.746 174.600 -0.270 0.000 1.033 153 S CA 1.272 59.332 58.200 -0.234 0.000 1.011 153 S CB -0.665 62.428 63.200 -0.178 0.000 0.852 153 S HN 0.612 nan 8.310 nan 0.000 0.457 154 A N -0.295 122.317 122.820 -0.348 0.000 2.014 154 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 154 A C 2.295 179.723 177.584 -0.259 0.000 1.163 154 A CA 1.821 53.709 52.037 -0.248 0.000 0.652 154 A CB -0.977 17.910 19.000 -0.189 0.000 0.808 154 A HN 0.572 nan 8.150 nan 0.000 0.449 155 T N -0.683 113.623 114.554 -0.414 0.000 3.009 155 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 155 T C 1.556 176.044 174.700 -0.354 0.000 1.063 155 T CA 1.083 62.940 62.100 -0.405 0.000 1.139 155 T CB 0.041 68.562 68.868 -0.580 0.000 0.890 155 T HN 0.292 nan 8.240 nan 0.000 0.471 156 K N -0.045 120.081 120.400 -0.456 0.000 2.373 156 K HA 0.366 4.686 4.320 -0.000 0.000 0.200 156 K C 1.465 177.966 176.600 -0.165 0.000 1.054 156 K CA 0.580 56.637 56.287 -0.384 0.000 1.065 156 K CB 0.810 32.850 32.500 -0.768 0.000 0.886 156 K HN 0.362 nan 8.250 nan 0.000 0.546 157 G N 1.940 110.647 108.800 -0.156 0.000 2.179 157 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 157 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 157 G C -0.161 174.790 174.900 0.084 0.000 0.977 157 G CA 0.936 46.024 45.100 -0.019 0.000 0.641 157 G HN 0.408 nan 8.290 nan 0.000 0.533 158 Y N -1.739 118.552 120.300 -0.015 0.000 2.558 158 Y HA 0.739 5.289 4.550 -0.000 0.000 0.333 158 Y C -3.017 172.943 175.900 0.101 0.000 1.125 158 Y CA -2.686 55.426 58.100 0.020 0.000 1.039 158 Y CB 0.997 39.464 38.460 0.013 0.000 1.331 158 Y HN 0.074 nan 8.280 nan 0.000 0.456 159 P HA 0.152 nan 4.420 nan 0.000 0.275 159 P C -0.238 177.101 177.300 0.065 0.000 1.227 159 P CA -0.156 63.035 63.100 0.153 0.000 0.781 159 P CB 2.269 34.014 31.700 0.076 0.000 0.906 160 K N 2.061 122.503 120.400 0.070 0.000 2.152 160 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 160 K C 0.911 177.519 176.600 0.013 0.000 1.048 160 K CA 1.462 57.770 56.287 0.034 0.000 0.933 160 K CB -0.130 32.389 32.500 0.032 0.000 0.721 160 K HN 0.501 nan 8.250 nan 0.000 0.447 161 M N -0.327 119.279 119.600 0.010 0.000 2.259 161 M HA 0.218 4.698 4.480 -0.000 0.000 0.304 161 M C -1.327 174.969 176.300 -0.007 0.000 1.019 161 M CA -0.474 54.826 55.300 0.001 0.000 0.922 161 M CB 2.384 34.982 32.600 -0.004 0.000 1.600 161 M HN -0.154 nan 8.290 nan 0.000 0.433 162 S N 1.823 117.524 115.700 0.003 0.000 2.546 162 S HA 0.948 5.418 4.470 -0.000 0.000 0.272 162 S C -0.882 173.756 174.600 0.062 0.000 1.140 162 S CA -0.418 57.794 58.200 0.019 0.000 0.920 162 S CB 1.809 65.023 63.200 0.025 0.000 1.083 162 S HN 0.951 nan 8.310 nan 0.000 0.476 163 G N 1.962 110.815 108.800 0.087 0.000 2.606 163 G HA2 0.697 4.657 3.960 -0.000 0.000 0.300 163 G HA3 0.697 4.657 3.960 -0.000 0.000 0.300 163 G C -2.318 172.708 174.900 0.211 0.000 1.360 163 G CA -0.517 44.669 45.100 0.142 0.000 0.783 163 G HN 0.611 nan 8.290 nan 0.000 0.484 164 F N -0.291 119.705 119.950 0.078 0.000 2.578 164 F HA 0.813 5.340 4.527 -0.000 0.000 0.311 164 F C -0.801 174.998 175.800 -0.002 0.000 1.094 164 F CA -1.066 56.971 58.000 0.062 0.000 0.923 164 F CB 2.000 41.045 39.000 0.075 0.000 1.230 164 F HN 0.349 nan 8.300 nan 0.000 0.450 165 I N 4.221 124.663 120.570 -0.212 0.000 2.545 165 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 165 I C -1.210 174.883 176.117 -0.040 0.000 1.040 165 I CA -0.686 60.586 61.300 -0.048 0.000 1.068 165 I CB 2.226 40.156 38.000 -0.116 0.000 1.251 165 I HN 0.599 nan 8.210 nan 0.000 0.424 166 H N 3.935 123.123 119.070 0.196 0.000 2.457 166 H HA 0.595 5.151 4.556 -0.000 0.000 0.335 166 H C -0.664 174.712 175.328 0.080 0.000 1.115 166 H CA -0.478 55.691 56.048 0.202 0.000 1.219 166 H CB 1.890 31.759 29.762 0.178 0.000 1.471 166 H HN 0.341 nan 8.280 nan 0.000 0.491 167 V N 1.955 121.999 119.914 0.216 0.000 2.715 167 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 167 V C -2.811 173.357 176.094 0.124 0.000 1.054 167 V CA -2.756 59.623 62.300 0.132 0.000 0.928 167 V CB 2.006 33.892 31.823 0.105 0.000 1.007 167 V HN 0.569 nan 8.190 nan 0.000 0.437 168 P HA 0.307 nan 4.420 nan 0.000 0.277 168 P C -0.933 176.438 177.300 0.117 0.000 1.276 168 P CA -0.195 62.953 63.100 0.080 0.000 0.788 168 P CB 0.184 31.950 31.700 0.109 0.000 1.114 169 Y N -0.253 120.101 120.300 0.091 0.000 2.459 169 Y HA 0.096 4.646 4.550 -0.000 0.000 0.349 169 Y C 1.127 177.077 175.900 0.082 0.000 1.266 169 Y CA 0.222 58.367 58.100 0.076 0.000 1.483 169 Y CB -0.419 38.069 38.460 0.046 0.000 1.362 169 Y HN 0.120 nan 8.280 nan 0.000 0.628 170 I N -0.118 120.621 120.570 0.282 0.000 2.577 170 I HA 0.392 4.562 4.170 -0.000 0.000 0.305 170 I C -2.183 174.007 176.117 0.121 0.000 0.986 170 I CA -2.484 58.929 61.300 0.189 0.000 1.189 170 I CB 1.412 39.526 38.000 0.190 0.000 1.355 170 I HN 0.307 nan 8.210 nan 0.000 0.476 171 P HA -0.284 nan 4.420 nan 0.000 0.216 171 P C 1.201 178.503 177.300 0.004 0.000 1.167 171 P CA 2.275 65.401 63.100 0.044 0.000 0.914 171 P CB -0.126 31.602 31.700 0.047 0.000 0.793 172 E N -0.148 120.057 120.200 0.009 0.000 2.284 172 E HA -0.273 4.076 4.350 -0.000 0.000 0.200 172 E C 1.787 178.355 176.600 -0.053 0.000 1.008 172 E CA 1.139 57.529 56.400 -0.018 0.000 0.829 172 E CB -0.945 28.749 29.700 -0.010 0.000 0.744 172 E HN 0.445 nan 8.360 nan 0.000 0.491 173 Q N -0.154 119.603 119.800 -0.072 0.000 2.331 173 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 173 Q C 1.984 177.800 176.000 -0.307 0.000 0.944 173 Q CA 0.417 56.115 55.803 -0.176 0.000 0.892 173 Q CB 0.236 28.874 28.738 -0.168 0.000 0.983 173 Q HN 0.381 nan 8.270 nan 0.000 0.482 174 I N 0.668 121.096 120.570 -0.237 0.000 2.617 174 I HA -0.174 3.995 4.170 -0.000 0.000 0.256 174 I C 2.058 178.092 176.117 -0.140 0.000 1.167 174 I CA 0.645 61.812 61.300 -0.222 0.000 1.469 174 I CB -0.837 37.092 38.000 -0.119 0.000 1.098 174 I HN 0.192 nan 8.210 nan 0.000 0.436 175 I N 2.280 122.789 120.570 -0.102 0.000 2.113 175 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 175 I C 2.133 178.207 176.117 -0.071 0.000 1.057 175 I CA 2.114 63.372 61.300 -0.070 0.000 1.314 175 I CB -1.534 36.434 38.000 -0.054 0.000 1.022 175 I HN 0.357 nan 8.210 nan 0.000 0.408 176 D N 0.314 120.662 120.400 -0.087 0.000 2.363 176 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 176 D C 1.584 177.835 176.300 -0.082 0.000 1.020 176 D CA 0.568 54.523 54.000 -0.075 0.000 0.892 176 D CB -0.195 40.561 40.800 -0.073 0.000 0.900 176 D HN 0.264 nan 8.370 nan 0.000 0.531 177 K N 0.496 120.832 120.400 -0.107 0.000 2.211 177 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 177 K C 2.285 178.848 176.600 -0.062 0.000 1.052 177 K CA 0.064 56.290 56.287 -0.100 0.000 0.973 177 K CB 0.000 32.408 32.500 -0.153 0.000 0.766 177 K HN 0.279 nan 8.250 nan 0.000 0.466 178 I N 1.194 121.730 120.570 -0.057 0.000 2.194 178 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 178 I C 2.406 178.506 176.117 -0.028 0.000 1.093 178 I CA 1.612 62.890 61.300 -0.036 0.000 1.355 178 I CB -0.854 37.127 38.000 -0.032 0.000 1.046 178 I HN 0.212 nan 8.210 nan 0.000 0.413 179 G N 1.243 110.025 108.800 -0.031 0.000 2.511 179 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 179 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 179 G C 0.637 175.524 174.900 -0.021 0.000 1.218 179 G CA 0.563 45.649 45.100 -0.024 0.000 0.788 179 G HN 0.275 nan 8.290 nan 0.000 0.560 180 K N 0.260 120.646 120.400 -0.023 0.000 2.143 180 K HA 0.584 4.904 4.320 -0.000 0.000 0.272 180 K C 0.836 177.427 176.600 -0.016 0.000 1.001 180 K CA 0.123 56.399 56.287 -0.018 0.000 0.915 180 K CB 1.195 33.684 32.500 -0.019 0.000 1.047 180 K HN 0.546 nan 8.250 nan 0.000 0.458 181 G N 0.931 109.724 108.800 -0.011 0.000 2.550 181 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.277 181 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.277 181 G C -0.373 174.524 174.900 -0.005 0.000 1.190 181 G CA 0.092 45.188 45.100 -0.006 0.000 0.971 181 G HN 0.661 nan 8.290 nan 0.000 0.559 182 Q N -1.290 118.510 119.800 -0.001 0.000 2.527 182 Q HA 0.641 4.981 4.340 -0.000 0.000 0.220 182 Q C -0.551 175.450 176.000 0.001 0.000 1.014 182 Q CA -0.548 55.257 55.803 0.003 0.000 0.978 182 Q CB 1.818 30.561 28.738 0.009 0.000 1.245 182 Q HN 0.710 nan 8.270 nan 0.000 0.513 183 V N 3.755 123.673 119.914 0.007 0.000 2.293 183 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 183 V C -2.078 174.034 176.094 0.029 0.000 1.021 183 V CA -1.287 61.017 62.300 0.006 0.000 0.815 183 V CB 0.742 32.567 31.823 0.003 0.000 1.025 183 V HN 0.652 nan 8.190 nan 0.000 0.448 184 P HA 0.355 nan 4.420 nan 0.000 0.274 184 P C -2.733 174.641 177.300 0.124 0.000 1.231 184 P CA -1.516 61.650 63.100 0.111 0.000 0.790 184 P CB 0.432 32.255 31.700 0.206 0.000 0.951 185 P HA 0.132 nan 4.420 nan 0.000 0.270 185 P C -0.152 177.252 177.300 0.175 0.000 1.223 185 P CA 0.230 63.404 63.100 0.123 0.000 0.785 185 P CB 0.367 32.130 31.700 0.105 0.000 0.923 186 S N 0.602 116.385 115.700 0.139 0.000 2.688 186 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 186 S C -1.207 173.466 174.600 0.120 0.000 1.175 186 S CA -0.826 57.470 58.200 0.160 0.000 0.818 186 S CB 1.479 64.764 63.200 0.141 0.000 1.157 186 S HN 0.466 nan 8.310 nan 0.000 0.482 187 M N 1.732 121.405 119.600 0.123 0.000 2.322 187 M HA 0.446 4.926 4.480 -0.000 0.000 0.285 187 M C -0.907 175.454 176.300 0.101 0.000 1.119 187 M CA -0.711 54.647 55.300 0.096 0.000 0.953 187 M CB 1.441 34.093 32.600 0.087 0.000 1.701 187 M HN 1.218 nan 8.290 nan 0.000 0.479 188 C N 3.223 122.574 119.300 0.084 0.000 2.634 188 C HA 0.044 4.503 4.460 -0.000 0.000 0.417 188 C C 1.448 176.506 174.990 0.113 0.000 1.334 188 C CA -0.273 58.806 59.018 0.101 0.000 1.829 188 C CB -0.735 27.051 27.740 0.077 0.000 2.665 188 C HN 1.034 nan 8.230 nan 0.000 0.614 189 Y N 2.322 122.649 120.300 0.045 0.000 2.102 189 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 189 Y C 2.183 178.103 175.900 0.033 0.000 1.178 189 Y CA 2.710 60.835 58.100 0.043 0.000 1.146 189 Y CB -0.345 38.138 38.460 0.038 0.000 0.968 189 Y HN 0.828 nan 8.280 nan 0.000 0.504 190 E N -0.107 120.077 120.200 -0.026 0.000 2.097 190 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 190 E C 2.366 178.877 176.600 -0.148 0.000 1.000 190 E CA 1.955 58.295 56.400 -0.101 0.000 0.804 190 E CB -0.552 29.160 29.700 0.021 0.000 0.740 190 E HN 0.678 nan 8.360 nan 0.000 0.454 191 M N 0.286 119.835 119.600 -0.084 0.000 2.200 191 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 191 M C 1.628 177.869 176.300 -0.099 0.000 1.066 191 M CA 1.563 56.825 55.300 -0.063 0.000 1.127 191 M CB 0.129 32.722 32.600 -0.012 0.000 1.379 191 M HN 0.021 nan 8.290 nan 0.000 0.420 192 E N 0.232 120.350 120.200 -0.137 0.000 2.072 192 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 192 E C 1.919 178.388 176.600 -0.219 0.000 0.985 192 E CA 1.295 57.614 56.400 -0.136 0.000 0.801 192 E CB -0.303 29.344 29.700 -0.089 0.000 0.750 192 E HN 0.419 nan 8.360 nan 0.000 0.452 193 L N 1.714 122.689 121.223 -0.413 0.000 2.017 193 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 193 L C 2.304 179.060 176.870 -0.191 0.000 1.073 193 L CA 1.995 56.609 54.840 -0.375 0.000 0.745 193 L CB -0.396 41.330 42.059 -0.555 0.000 0.894 193 L HN -0.013 nan 8.230 nan 0.000 0.432 194 E N -0.061 120.045 120.200 -0.157 0.000 2.077 194 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 194 E C 2.081 178.639 176.600 -0.071 0.000 0.989 194 E CA 1.603 57.949 56.400 -0.090 0.000 0.800 194 E CB -0.439 29.221 29.700 -0.067 0.000 0.746 194 E HN 0.532 nan 8.360 nan 0.000 0.452 195 A N 0.175 122.952 122.820 -0.071 0.000 1.883 195 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 195 A C 2.539 180.086 177.584 -0.061 0.000 1.186 195 A CA 1.853 53.859 52.037 -0.051 0.000 0.624 195 A CB -0.897 18.078 19.000 -0.041 0.000 0.822 195 A HN 0.215 nan 8.150 nan 0.000 0.444 196 V N 0.147 120.014 119.914 -0.078 0.000 2.358 196 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 196 V C 2.535 178.584 176.094 -0.074 0.000 1.047 196 V CA 2.323 64.574 62.300 -0.082 0.000 1.035 196 V CB -0.630 31.138 31.823 -0.092 0.000 0.658 196 V HN 0.666 nan 8.190 nan 0.000 0.452 197 K N -0.046 120.312 120.400 -0.070 0.000 2.057 197 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 197 K C 2.116 178.686 176.600 -0.050 0.000 1.049 197 K CA 1.559 57.811 56.287 -0.058 0.000 0.931 197 K CB -0.195 32.272 32.500 -0.055 0.000 0.714 197 K HN 0.319 nan 8.250 nan 0.000 0.440 198 V N 1.423 121.309 119.914 -0.047 0.000 2.287 198 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 198 V C 2.457 178.526 176.094 -0.041 0.000 1.053 198 V CA 2.074 64.351 62.300 -0.038 0.000 1.027 198 V CB -0.781 31.023 31.823 -0.032 0.000 0.646 198 V HN 0.510 nan 8.190 nan 0.000 0.447 199 A N -0.088 122.703 122.820 -0.049 0.000 1.892 199 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 199 A C 2.164 179.718 177.584 -0.050 0.000 1.188 199 A CA 2.265 54.271 52.037 -0.052 0.000 0.631 199 A CB -0.615 18.347 19.000 -0.063 0.000 0.822 199 A HN 0.533 nan 8.150 nan 0.000 0.447 200 I N -0.499 120.038 120.570 -0.054 0.000 2.127 200 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 200 I C 2.539 178.633 176.117 -0.038 0.000 1.075 200 I CA 1.914 63.184 61.300 -0.050 0.000 1.334 200 I CB -0.633 37.337 38.000 -0.051 0.000 1.040 200 I HN 0.444 nan 8.210 nan 0.000 0.405 201 E N 0.425 120.603 120.200 -0.036 0.000 2.058 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 201 E C 2.297 178.881 176.600 -0.026 0.000 0.997 201 E CA 1.619 58.002 56.400 -0.029 0.000 0.801 201 E CB -0.203 29.481 29.700 -0.027 0.000 0.746 201 E HN 0.293 nan 8.360 nan 0.000 0.450 202 V N 1.295 121.192 119.914 -0.029 0.000 2.343 202 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 202 V C 2.291 178.370 176.094 -0.025 0.000 1.051 202 V CA 1.778 64.062 62.300 -0.027 0.000 1.036 202 V CB -0.753 31.052 31.823 -0.031 0.000 0.654 202 V HN 0.343 nan 8.190 nan 0.000 0.451 203 A N -0.111 122.692 122.820 -0.028 0.000 1.877 203 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 203 A C 2.222 179.794 177.584 -0.020 0.000 1.186 203 A CA 1.888 53.910 52.037 -0.025 0.000 0.620 203 A CB -0.606 18.374 19.000 -0.032 0.000 0.822 203 A HN 0.487 nan 8.150 nan 0.000 0.443 204 L N -0.727 120.483 121.223 -0.021 0.000 2.079 204 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 204 L C 2.809 179.670 176.870 -0.014 0.000 1.081 204 L CA 1.825 56.656 54.840 -0.016 0.000 0.752 204 L CB -0.858 41.191 42.059 -0.017 0.000 0.896 204 L HN 0.372 nan 8.230 nan 0.000 0.433 205 T N -1.453 113.092 114.554 -0.015 0.000 2.746 205 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 205 T C 1.829 176.522 174.700 -0.011 0.000 1.039 205 T CA 1.435 63.527 62.100 -0.013 0.000 1.142 205 T CB -0.123 68.737 68.868 -0.014 0.000 0.866 205 T HN 0.200 nan 8.240 nan 0.000 0.444 206 Q N 1.421 121.214 119.800 -0.012 0.000 2.167 206 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 206 Q C 2.010 178.006 176.000 -0.008 0.000 0.970 206 Q CA 1.501 57.298 55.803 -0.011 0.000 0.855 206 Q CB -0.586 28.145 28.738 -0.012 0.000 0.911 206 Q HN 0.526 nan 8.270 nan 0.000 0.438 207 D N -0.967 119.428 120.400 -0.008 0.000 2.123 207 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 207 D C 1.612 177.909 176.300 -0.005 0.000 0.992 207 D CA 1.241 55.238 54.000 -0.005 0.000 0.833 207 D CB 0.160 40.957 40.800 -0.006 0.000 0.954 207 D HN 0.281 nan 8.370 nan 0.000 0.455 208 M N 0.340 119.937 119.600 -0.006 0.000 2.067 208 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 208 M C 2.474 178.771 176.300 -0.005 0.000 1.069 208 M CA 0.784 56.081 55.300 -0.005 0.000 1.117 208 M CB -0.995 31.601 32.600 -0.006 0.000 1.334 208 M HN 0.081 nan 8.290 nan 0.000 0.407 209 I N 1.160 121.727 120.570 -0.005 0.000 2.248 209 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 209 I C 2.055 178.170 176.117 -0.003 0.000 1.107 209 I CA 1.233 62.530 61.300 -0.004 0.000 1.373 209 I CB -0.896 37.101 38.000 -0.005 0.000 1.055 209 I HN 0.342 nan 8.210 nan 0.000 0.418 210 N N 0.779 119.477 118.700 -0.003 0.000 2.106 210 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 210 N C 1.707 177.216 175.510 -0.000 0.000 1.029 210 N CA 1.249 54.299 53.050 -0.001 0.000 0.848 210 N CB -0.300 38.187 38.487 0.000 0.000 1.007 210 N HN 0.437 nan 8.380 nan 0.000 0.423 211 K N 0.234 120.633 120.400 -0.001 0.000 2.432 211 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 211 K C 0.496 177.095 176.600 -0.002 0.000 1.038 211 K CA 0.150 56.436 56.287 -0.001 0.000 0.986 211 K CB 0.248 32.747 32.500 -0.002 0.000 0.782 211 K HN -0.090 nan 8.250 nan 0.000 0.485 212 S N 1.470 117.169 115.700 -0.002 0.000 2.512 212 S HA 0.230 4.700 4.470 -0.000 0.000 0.291 212 S C -0.803 173.796 174.600 -0.002 0.000 1.151 212 S CA -0.489 57.710 58.200 -0.002 0.000 1.120 212 S CB 0.233 63.431 63.200 -0.003 0.000 1.029 212 S HN 0.064 nan 8.310 nan 0.000 0.485 213 T N 0.000 114.553 114.554 -0.001 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 213 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 213 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658