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 2ajv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N 1.058 120.970 119.914 -0.002 0.000 2.458 2 V HA 0.317 4.436 4.120 -0.002 0.000 0.287 2 V C 0.043 176.181 176.094 0.074 0.000 1.009 2 V CA 0.582 62.814 62.300 -0.114 0.000 1.091 2 V CB -0.534 30.942 31.823 -0.578 0.000 0.960 2 V HN 0.564 nan 8.190 nan 0.000 0.476 3 K N 3.921 124.340 120.400 0.032 0.000 2.533 3 K HA 0.808 5.126 4.320 -0.002 0.000 0.284 3 K C -2.001 174.627 176.600 0.047 0.000 1.025 3 K CA -0.837 55.515 56.287 0.107 0.000 0.900 3 K CB 1.954 34.501 32.500 0.078 0.000 1.519 3 K HN 0.391 nan 8.250 nan 0.000 0.432 4 L N 0.607 121.866 121.223 0.060 0.000 2.408 4 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 4 L C -1.239 175.636 176.870 0.008 0.000 0.986 4 L CA -0.296 54.551 54.840 0.012 0.000 0.820 4 L CB 2.300 44.361 42.059 0.004 0.000 1.303 4 L HN 0.491 nan 8.230 nan 0.000 0.411 5 S N 1.167 116.849 115.700 -0.030 0.000 2.647 5 S HA 0.586 5.055 4.470 -0.002 0.000 0.300 5 S C -0.822 173.755 174.600 -0.039 0.000 1.129 5 S CA -0.825 57.367 58.200 -0.013 0.000 1.029 5 S CB 1.491 64.689 63.200 -0.003 0.000 1.007 5 S HN 0.472 nan 8.310 nan 0.000 0.484 6 E N 1.908 122.107 120.200 -0.001 0.000 2.313 6 E HA 0.636 4.985 4.350 -0.002 0.000 0.272 6 E C -0.110 176.512 176.600 0.036 0.000 1.038 6 E CA -0.372 56.055 56.400 0.044 0.000 0.863 6 E CB 0.943 30.717 29.700 0.123 0.000 1.060 6 E HN 0.600 nan 8.360 nan 0.000 0.402 7 S N 0.137 115.864 115.700 0.045 0.000 2.579 7 S HA 0.945 5.414 4.470 -0.002 0.000 0.272 7 S C -0.130 174.469 174.600 -0.001 0.000 1.141 7 S CA -0.469 57.740 58.200 0.014 0.000 0.843 7 S CB 2.060 65.267 63.200 0.010 0.000 1.122 7 S HN 0.863 nan 8.310 nan 0.000 0.468 8 G N 0.336 109.117 108.800 -0.032 0.000 2.356 8 G HA2 0.447 4.406 3.960 -0.002 0.000 0.300 8 G HA3 0.447 4.406 3.960 -0.002 0.000 0.300 8 G C -3.551 171.301 174.900 -0.081 0.000 1.331 8 G CA -0.868 44.195 45.100 -0.062 0.000 0.905 8 G HN 0.735 nan 8.290 nan 0.000 0.587 9 P HA 0.336 nan 4.420 nan 0.000 0.266 9 P C 1.042 178.280 177.300 -0.104 0.000 1.195 9 P CA 0.687 63.732 63.100 -0.092 0.000 0.768 9 P CB 0.997 32.644 31.700 -0.089 0.000 0.838 10 G N 1.336 110.077 108.800 -0.098 0.000 2.880 10 G HA2 0.211 4.170 3.960 -0.002 0.000 0.209 10 G HA3 0.211 4.170 3.960 -0.002 0.000 0.209 10 G C -0.227 174.619 174.900 -0.090 0.000 1.157 10 G CA 0.338 45.379 45.100 -0.100 0.000 0.779 10 G HN 0.433 nan 8.290 nan 0.000 0.539 11 L N 0.436 121.617 121.223 -0.071 0.000 2.464 11 L HA 0.730 5.069 4.340 -0.002 0.000 0.266 11 L C -1.371 175.490 176.870 -0.014 0.000 0.965 11 L CA -0.924 53.899 54.840 -0.029 0.000 0.833 11 L CB 2.490 44.544 42.059 -0.008 0.000 1.296 11 L HN -0.151 nan 8.230 nan 0.000 0.405 12 V N 3.794 123.711 119.914 0.006 0.000 2.841 12 V HA 0.525 4.644 4.120 -0.002 0.000 0.310 12 V C -0.454 175.656 176.094 0.028 0.000 1.090 12 V CA -1.008 61.288 62.300 -0.006 0.000 0.930 12 V CB 2.277 34.071 31.823 -0.048 0.000 1.014 12 V HN 0.685 nan 8.190 nan 0.000 0.425 13 K N 3.308 123.720 120.400 0.021 0.000 2.185 13 K HA 0.423 4.742 4.320 -0.002 0.000 0.271 13 K C -2.606 174.006 176.600 0.019 0.000 1.013 13 K CA -1.561 54.744 56.287 0.031 0.000 0.943 13 K CB 0.819 33.332 32.500 0.022 0.000 0.998 13 K HN 0.356 nan 8.250 nan 0.000 0.468 14 P HA -0.142 nan 4.420 nan 0.000 0.265 14 P C 0.237 177.540 177.300 0.004 0.000 1.187 14 P CA 0.737 63.848 63.100 0.018 0.000 0.766 14 P CB 0.655 32.367 31.700 0.021 0.000 0.820 15 S N -0.299 115.400 115.700 -0.002 0.000 2.319 15 S HA -0.223 4.245 4.470 -0.002 0.000 0.253 15 S C 0.327 174.915 174.600 -0.020 0.000 1.235 15 S CA 0.850 59.044 58.200 -0.010 0.000 1.388 15 S CB -2.068 61.127 63.200 -0.008 0.000 1.723 15 S HN 0.564 nan 8.310 nan 0.000 0.611 16 Q N 1.188 120.975 119.800 -0.022 0.000 2.222 16 Q HA 0.699 5.037 4.340 -0.002 0.000 0.211 16 Q C -0.207 175.762 176.000 -0.051 0.000 1.013 16 Q CA -0.150 55.632 55.803 -0.035 0.000 0.993 16 Q CB 0.885 29.604 28.738 -0.033 0.000 1.151 16 Q HN 0.465 nan 8.270 nan 0.000 0.544 17 S N 0.601 116.260 115.700 -0.068 0.000 2.541 17 S HA 0.401 4.870 4.470 -0.002 0.000 0.283 17 S C -0.714 173.815 174.600 -0.118 0.000 1.196 17 S CA -0.695 57.449 58.200 -0.094 0.000 1.062 17 S CB 0.608 63.749 63.200 -0.099 0.000 1.009 17 S HN 0.408 nan 8.310 nan 0.000 0.502 18 L N 2.667 123.794 121.223 -0.159 0.000 2.275 18 L HA 0.558 4.896 4.340 -0.002 0.000 0.288 18 L C -0.734 175.977 176.870 -0.265 0.000 1.046 18 L CA -0.009 54.696 54.840 -0.225 0.000 0.805 18 L CB 1.021 42.913 42.059 -0.278 0.000 1.193 18 L HN 0.561 nan 8.230 nan 0.000 0.426 19 S N 6.034 121.587 115.700 -0.246 0.000 2.502 19 S HA 0.693 5.162 4.470 -0.002 0.000 0.304 19 S C -0.695 173.755 174.600 -0.249 0.000 1.097 19 S CA -0.562 57.497 58.200 -0.235 0.000 1.045 19 S CB 1.667 64.772 63.200 -0.158 0.000 1.019 19 S HN 0.514 nan 8.310 nan 0.000 0.481 20 L N 1.828 122.867 121.223 -0.307 0.000 2.371 20 L HA 0.650 4.989 4.340 -0.002 0.000 0.262 20 L C -0.390 176.478 176.870 -0.003 0.000 1.006 20 L CA -0.677 54.020 54.840 -0.238 0.000 0.818 20 L CB 2.571 44.328 42.059 -0.504 0.000 1.354 20 L HN 0.499 nan 8.230 nan 0.000 0.415 21 T N 0.340 114.974 114.554 0.133 0.000 2.829 21 T HA 0.294 4.643 4.350 -0.002 0.000 0.280 21 T C -1.050 173.676 174.700 0.043 0.000 0.999 21 T CA -0.309 61.877 62.100 0.144 0.000 0.983 21 T CB 1.599 70.567 68.868 0.165 0.000 0.968 21 T HN 0.565 nan 8.240 nan 0.000 0.446 22 c N 3.788 122.210 118.600 -0.297 0.000 2.298 22 c HA 0.652 5.221 4.570 -0.002 0.000 0.323 22 c C 0.328 174.160 174.090 -0.429 0.000 1.284 22 c CA -0.290 55.711 56.329 -0.546 0.000 1.577 22 c CB -0.633 41.000 42.510 -1.462 0.000 2.249 22 c HN 0.919 nan 8.230 nan 0.000 0.497 23 T N 5.703 120.132 114.554 -0.207 0.000 2.744 23 T HA 0.381 4.730 4.350 -0.002 0.000 0.291 23 T C -0.106 174.563 174.700 -0.053 0.000 0.957 23 T CA -0.192 61.843 62.100 -0.108 0.000 1.002 23 T CB 0.960 69.797 68.868 -0.052 0.000 0.919 23 T HN 0.563 nan 8.240 nan 0.000 0.468 24 V N 5.017 124.929 119.914 -0.004 0.000 2.465 24 V HA 0.517 4.636 4.120 -0.002 0.000 0.279 24 V C 0.827 176.939 176.094 0.029 0.000 1.045 24 V CA -0.642 61.676 62.300 0.030 0.000 0.938 24 V CB 1.120 32.991 31.823 0.079 0.000 0.986 24 V HN 1.079 nan 8.190 nan 0.000 0.467 25 T N 0.889 115.457 114.554 0.023 0.000 2.908 25 T HA 0.717 5.066 4.350 -0.002 0.000 0.290 25 T C 0.840 175.567 174.700 0.045 0.000 1.034 25 T CA 0.148 62.267 62.100 0.032 0.000 1.010 25 T CB 1.812 70.694 68.868 0.023 0.000 1.068 25 T HN 1.538 nan 8.240 nan 0.000 0.481 26 G N 0.222 109.059 108.800 0.062 0.000 2.268 26 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.240 26 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.240 26 G C -0.281 174.719 174.900 0.165 0.000 1.010 26 G CA 0.412 45.560 45.100 0.081 0.000 0.618 26 G HN 1.186 nan 8.290 nan 0.000 0.516 27 Y N 0.588 120.860 120.300 -0.046 0.000 2.581 27 Y HA 0.645 5.194 4.550 -0.002 0.000 0.337 27 Y C -0.139 175.739 175.900 -0.036 0.000 1.108 27 Y CA -0.489 57.579 58.100 -0.054 0.000 1.033 27 Y CB 1.663 40.050 38.460 -0.122 0.000 1.318 27 Y HN 0.429 nan 8.280 nan 0.000 0.459 28 S N 4.331 119.885 115.700 -0.244 0.000 2.545 28 S HA 0.226 4.694 4.470 -0.002 0.000 0.275 28 S C 1.155 175.669 174.600 -0.143 0.000 1.299 28 S CA -0.356 57.744 58.200 -0.167 0.000 1.048 28 S CB 0.275 63.363 63.200 -0.186 0.000 0.938 28 S HN 0.794 nan 8.310 nan 0.000 0.496 29 I N 4.400 124.949 120.570 -0.034 0.000 2.756 29 I HA -0.118 4.051 4.170 -0.002 0.000 0.262 29 I C 2.123 178.228 176.117 -0.020 0.000 1.225 29 I CA 1.558 62.860 61.300 0.003 0.000 1.472 29 I CB -0.244 37.779 38.000 0.038 0.000 1.094 29 I HN 0.920 nan 8.210 nan 0.000 0.454 30 T N -2.039 112.482 114.554 -0.055 0.000 3.113 30 T HA -0.020 4.329 4.350 -0.002 0.000 0.263 30 T C 1.011 175.661 174.700 -0.083 0.000 1.143 30 T CA 0.448 62.513 62.100 -0.059 0.000 1.090 30 T CB -1.299 67.533 68.868 -0.059 0.000 0.922 30 T HN 0.460 nan 8.240 nan 0.000 0.521 31 T N 1.490 115.977 114.554 -0.110 0.000 2.903 31 T HA 0.162 4.511 4.350 -0.002 0.000 0.314 31 T C 0.138 174.806 174.700 -0.054 0.000 1.078 31 T CA -0.758 61.283 62.100 -0.098 0.000 1.114 31 T CB 0.368 69.195 68.868 -0.067 0.000 0.987 31 T HN 0.174 nan 8.240 nan 0.000 0.548 32 N N 2.032 120.568 118.700 -0.274 0.000 2.807 32 N HA 0.245 4.984 4.740 -0.002 0.000 0.259 32 N C -1.754 173.458 175.510 -0.496 0.000 1.149 32 N CA -0.334 52.538 53.050 -0.295 0.000 1.042 32 N CB -0.820 37.513 38.487 -0.256 0.000 1.367 32 N HN 0.615 nan 8.380 nan 0.000 0.516 33 Y N 0.027 120.303 120.300 -0.041 0.000 2.633 33 Y HA 0.706 5.255 4.550 -0.002 0.000 0.339 33 Y C 0.584 176.430 175.900 -0.090 0.000 1.045 33 Y CA -1.066 57.010 58.100 -0.040 0.000 1.098 33 Y CB 1.097 39.545 38.460 -0.021 0.000 1.296 33 Y HN 0.302 nan 8.280 nan 0.000 0.494 34 A N 0.061 122.937 122.820 0.093 0.000 2.450 34 A HA 0.932 5.251 4.320 -0.002 0.000 0.281 34 A C -0.737 176.842 177.584 -0.009 0.000 1.372 34 A CA -0.132 51.885 52.037 -0.034 0.000 0.886 34 A CB 0.510 19.388 19.000 -0.203 0.000 1.462 34 A HN 0.688 nan 8.150 nan 0.000 0.514 35 T N -1.814 112.647 114.554 -0.154 0.000 3.121 35 T HA 0.294 4.643 4.350 -0.002 0.000 0.377 35 T C -1.992 172.659 174.700 -0.081 0.000 1.820 35 T CA -0.374 61.752 62.100 0.043 0.000 1.098 35 T CB 0.140 69.123 68.868 0.191 0.000 1.681 35 T HN 0.612 nan 8.240 nan 0.000 0.492 36 W N 2.211 123.563 121.300 0.087 0.000 2.529 36 W HA 0.822 5.481 4.660 -0.002 0.000 0.321 36 W C -0.387 176.097 176.519 -0.059 0.000 1.047 36 W CA -0.649 56.730 57.345 0.056 0.000 1.216 36 W CB 1.107 30.613 29.460 0.077 0.000 1.357 36 W HN 0.452 nan 8.180 nan 0.000 0.489 37 I N 3.670 124.396 120.570 0.260 0.000 2.730 37 I HA 0.535 4.704 4.170 -0.002 0.000 0.298 37 I C -0.257 175.969 176.117 0.181 0.000 1.089 37 I CA -1.411 60.000 61.300 0.186 0.000 1.041 37 I CB 2.122 40.224 38.000 0.170 0.000 1.235 37 I HN 0.416 nan 8.210 nan 0.000 0.423 38 R N 4.022 124.500 120.500 -0.037 0.000 2.854 38 R HA 0.681 5.020 4.340 -0.002 0.000 0.271 38 R C -1.327 174.777 176.300 -0.327 0.000 0.994 38 R CA -0.946 54.935 56.100 -0.363 0.000 0.945 38 R CB 2.094 31.790 30.300 -1.007 0.000 1.194 38 R HN 0.572 nan 8.270 nan 0.000 0.476 39 Q N 2.152 121.760 119.800 -0.321 0.000 2.310 39 Q HA 0.345 4.683 4.340 -0.002 0.000 0.270 39 Q C -1.564 174.280 176.000 -0.259 0.000 1.025 39 Q CA -0.732 54.980 55.803 -0.152 0.000 0.772 39 Q CB 1.243 30.091 28.738 0.183 0.000 1.253 39 Q HN 0.521 nan 8.270 nan 0.000 0.450 40 F N 3.515 123.489 119.950 0.040 0.000 2.378 40 F HA 0.402 4.928 4.527 -0.002 0.000 0.319 40 F C -1.712 174.120 175.800 0.054 0.000 1.155 40 F CA -2.154 55.865 58.000 0.032 0.000 1.157 40 F CB 0.155 39.177 39.000 0.037 0.000 1.252 40 F HN 0.489 nan 8.300 nan 0.000 0.550 41 P HA 0.138 nan 4.420 nan 0.000 0.261 41 P C 0.550 177.954 177.300 0.173 0.000 1.183 41 P CA 1.389 64.600 63.100 0.186 0.000 0.761 41 P CB 0.259 32.061 31.700 0.170 0.000 0.785 42 G N 3.172 112.053 108.800 0.136 0.000 2.213 42 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.226 42 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.226 42 G C 0.638 175.611 174.900 0.122 0.000 0.992 42 G CA 0.141 45.310 45.100 0.115 0.000 0.632 42 G HN 0.503 nan 8.290 nan 0.000 0.511 43 N N -0.983 117.809 118.700 0.152 0.000 3.002 43 N HA -0.128 4.611 4.740 -0.002 0.000 0.229 43 N C 0.348 175.950 175.510 0.153 0.000 0.927 43 N CA 1.573 54.704 53.050 0.136 0.000 0.980 43 N CB -1.020 37.524 38.487 0.095 0.000 1.077 43 N HN 0.760 nan 8.380 nan 0.000 0.572 44 K N 1.001 121.527 120.400 0.210 0.000 2.448 44 K HA 0.197 4.516 4.320 -0.002 0.000 0.278 44 K C 0.452 177.208 176.600 0.260 0.000 1.009 44 K CA 0.271 56.702 56.287 0.240 0.000 0.995 44 K CB 0.608 33.274 32.500 0.276 0.000 0.917 44 K HN 0.128 nan 8.250 nan 0.000 0.481 45 L N 2.540 123.888 121.223 0.207 0.000 2.309 45 L HA 0.323 4.661 4.340 -0.002 0.000 0.282 45 L C 0.075 177.078 176.870 0.222 0.000 1.036 45 L CA -0.324 54.627 54.840 0.185 0.000 0.806 45 L CB 1.374 43.553 42.059 0.200 0.000 1.220 45 L HN 0.633 nan 8.230 nan 0.000 0.429 46 E N 2.251 122.555 120.200 0.174 0.000 2.224 46 E HA 0.142 4.491 4.350 -0.002 0.000 0.265 46 E C -1.661 175.084 176.600 0.242 0.000 0.878 46 E CA -0.798 55.742 56.400 0.233 0.000 0.759 46 E CB 1.409 31.262 29.700 0.256 0.000 1.164 46 E HN 0.496 nan 8.360 nan 0.000 0.414 47 W N 7.055 128.424 121.300 0.115 0.000 2.356 47 W HA 0.155 4.814 4.660 -0.002 0.000 0.311 47 W C 0.148 176.745 176.519 0.130 0.000 1.328 47 W CA 0.020 57.426 57.345 0.101 0.000 1.251 47 W CB 0.647 30.137 29.460 0.051 0.000 1.280 47 W HN 0.710 nan 8.180 nan 0.000 0.524 48 M N 4.670 123.988 119.600 -0.469 0.000 2.557 48 M HA 0.344 4.823 4.480 -0.002 0.000 0.262 48 M C 1.055 176.892 176.300 -0.771 0.000 1.168 48 M CA 1.176 56.248 55.300 -0.380 0.000 1.194 48 M CB 0.036 32.585 32.600 -0.084 0.000 1.311 48 M HN 0.572 nan 8.290 nan 0.000 0.489 49 G N -0.508 107.620 108.800 -1.121 0.000 2.313 49 G HA2 0.377 4.336 3.960 -0.002 0.000 0.296 49 G HA3 0.377 4.336 3.960 -0.002 0.000 0.296 49 G C -2.282 172.426 174.900 -0.319 0.000 1.356 49 G CA -0.868 43.672 45.100 -0.934 0.000 0.833 49 G HN 0.284 nan 8.290 nan 0.000 0.552 50 Y N -1.397 118.846 120.300 -0.095 0.000 2.609 50 Y HA 0.878 5.427 4.550 -0.002 0.000 0.342 50 Y C -0.858 175.034 175.900 -0.013 0.000 1.058 50 Y CA -1.800 56.308 58.100 0.014 0.000 1.055 50 Y CB 1.735 40.249 38.460 0.091 0.000 1.292 50 Y HN 0.769 nan 8.280 nan 0.000 0.476 51 I N 2.687 123.374 120.570 0.195 0.000 2.646 51 I HA 0.689 4.858 4.170 -0.002 0.000 0.299 51 I C -1.178 175.034 176.117 0.158 0.000 1.036 51 I CA -1.141 60.244 61.300 0.142 0.000 1.074 51 I CB 1.683 39.737 38.000 0.091 0.000 1.258 51 I HN 0.981 nan 8.210 nan 0.000 0.430 52 R N 3.471 124.065 120.500 0.156 0.000 2.668 52 R HA 0.506 4.845 4.340 -0.002 0.000 0.272 52 R C -0.589 175.738 176.300 0.045 0.000 1.019 52 R CA -0.476 55.669 56.100 0.074 0.000 0.894 52 R CB 1.579 31.917 30.300 0.064 0.000 1.228 52 R HN 0.572 nan 8.270 nan 0.000 0.460 53 S N 0.937 116.641 115.700 0.008 0.000 3.581 53 S HA -0.235 4.234 4.470 -0.002 0.000 0.354 53 S C 0.399 175.010 174.600 0.019 0.000 1.059 53 S CA 1.205 59.407 58.200 0.004 0.000 1.060 53 S CB -1.470 61.732 63.200 0.004 0.000 0.908 53 S HN 0.960 nan 8.310 nan 0.000 0.475 54 S N -3.188 112.528 115.700 0.026 0.000 1.929 54 S HA -0.325 4.144 4.470 -0.002 0.000 0.234 54 S C 0.987 175.626 174.600 0.066 0.000 1.022 54 S CA 2.073 60.300 58.200 0.046 0.000 1.520 54 S CB -1.266 61.958 63.200 0.039 0.000 1.942 54 S HN 1.835 nan 8.310 nan 0.000 0.555 55 V N -2.302 117.646 119.914 0.056 0.000 3.392 55 V HA 0.556 4.674 4.120 -0.002 0.000 0.294 55 V C -0.008 176.115 176.094 0.049 0.000 1.561 55 V CA -0.267 62.069 62.300 0.059 0.000 1.056 55 V CB 0.267 32.119 31.823 0.048 0.000 0.882 55 V HN 0.433 nan 8.190 nan 0.000 0.440 56 I N 3.018 123.617 120.570 0.049 0.000 2.378 56 I HA 0.668 4.837 4.170 -0.002 0.000 0.291 56 I C 0.281 176.401 176.117 0.006 0.000 0.992 56 I CA -0.050 61.272 61.300 0.037 0.000 1.154 56 I CB 1.968 40.008 38.000 0.066 0.000 1.315 56 I HN 0.405 nan 8.210 nan 0.000 0.448 57 T N 3.293 117.761 114.554 -0.144 0.000 2.901 57 T HA 0.745 5.093 4.350 -0.002 0.000 0.293 57 T C -0.585 173.647 174.700 -0.780 0.000 1.084 57 T CA -1.025 60.794 62.100 -0.469 0.000 1.008 57 T CB 2.689 71.281 68.868 -0.460 0.000 1.170 57 T HN 0.644 nan 8.240 nan 0.000 0.509 58 R N 0.292 120.011 120.500 -1.300 0.000 2.594 58 R HA 0.563 4.902 4.340 -0.002 0.000 0.265 58 R C -2.041 173.695 176.300 -0.940 0.000 1.070 58 R CA -0.736 54.783 56.100 -0.968 0.000 0.909 58 R CB 1.612 31.603 30.300 -0.515 0.000 1.243 58 R HN 0.758 nan 8.270 nan 0.000 0.455 59 Y N 0.468 120.696 120.300 -0.120 0.000 2.570 59 Y HA 0.363 4.912 4.550 -0.002 0.000 0.345 59 Y C 0.231 176.149 175.900 0.031 0.000 1.014 59 Y CA -1.203 56.795 58.100 -0.171 0.000 1.063 59 Y CB 1.196 39.583 38.460 -0.122 0.000 1.272 59 Y HN 0.470 nan 8.280 nan 0.000 0.477 60 N N 2.761 121.550 118.700 0.149 0.000 2.468 60 N HA 0.074 4.813 4.740 -0.002 0.000 0.265 60 N C -1.999 173.637 175.510 0.209 0.000 1.199 60 N CA -1.338 51.894 53.050 0.304 0.000 0.928 60 N CB 1.162 39.803 38.487 0.257 0.000 1.059 60 N HN 0.329 nan 8.380 nan 0.000 0.467 61 P HA -0.127 nan 4.420 nan 0.000 0.221 61 P C 1.217 178.580 177.300 0.106 0.000 1.145 61 P CA 1.074 64.254 63.100 0.134 0.000 0.795 61 P CB 0.089 31.859 31.700 0.117 0.000 0.775 62 S N -0.614 115.159 115.700 0.121 0.000 2.419 62 S HA -0.134 4.335 4.470 -0.002 0.000 0.235 62 S C 1.669 176.315 174.600 0.077 0.000 1.019 62 S CA 1.102 59.362 58.200 0.100 0.000 0.982 62 S CB -1.539 61.738 63.200 0.127 0.000 0.789 62 S HN 0.164 nan 8.310 nan 0.000 0.490 63 L N 0.666 121.930 121.223 0.068 0.000 2.591 63 L HA 0.200 4.539 4.340 -0.002 0.000 0.228 63 L C 1.092 177.959 176.870 -0.004 0.000 1.133 63 L CA -0.104 54.751 54.840 0.025 0.000 0.880 63 L CB -0.603 41.448 42.059 -0.013 0.000 1.033 63 L HN 0.248 nan 8.230 nan 0.000 0.450 64 K N -0.568 119.844 120.400 0.020 0.000 1.867 64 K HA -0.304 4.015 4.320 -0.002 0.000 0.140 64 K C 0.860 177.449 176.600 -0.019 0.000 1.408 64 K CA 1.467 57.761 56.287 0.011 0.000 0.461 64 K CB -1.370 31.134 32.500 0.007 0.000 0.594 64 K HN 0.058 nan 8.250 nan 0.000 0.888 65 S N 1.350 117.031 115.700 -0.032 0.000 2.622 65 S HA 0.129 4.597 4.470 -0.002 0.000 0.236 65 S C 1.050 175.588 174.600 -0.103 0.000 0.956 65 S CA -0.115 58.052 58.200 -0.055 0.000 0.971 65 S CB 0.024 63.207 63.200 -0.028 0.000 0.782 65 S HN 0.237 nan 8.310 nan 0.000 0.468 66 R N 0.509 120.938 120.500 -0.118 0.000 2.276 66 R HA 0.316 4.655 4.340 -0.002 0.000 0.196 66 R C 0.562 176.743 176.300 -0.199 0.000 0.961 66 R CA 0.339 56.364 56.100 -0.126 0.000 1.024 66 R CB 0.287 30.537 30.300 -0.083 0.000 0.940 66 R HN 0.367 nan 8.270 nan 0.000 0.480 67 I N 0.307 120.680 120.570 -0.329 0.000 2.412 67 I HA 0.213 4.382 4.170 -0.002 0.000 0.296 67 I C -0.935 174.776 176.117 -0.676 0.000 0.987 67 I CA -0.425 60.589 61.300 -0.477 0.000 1.180 67 I CB 1.829 39.505 38.000 -0.539 0.000 1.340 67 I HN -0.153 nan 8.210 nan 0.000 0.455 68 S N 7.446 122.898 115.700 -0.412 0.000 2.571 68 S HA 0.650 5.118 4.470 -0.002 0.000 0.284 68 S C -0.968 173.631 174.600 -0.002 0.000 1.128 68 S CA -0.636 57.440 58.200 -0.207 0.000 0.970 68 S CB 1.091 64.239 63.200 -0.087 0.000 1.039 68 S HN 0.516 nan 8.310 nan 0.000 0.485 69 I N 4.098 124.828 120.570 0.267 0.000 2.433 69 I HA 0.502 4.671 4.170 -0.002 0.000 0.292 69 I C 0.219 176.532 176.117 0.328 0.000 1.001 69 I CA -0.423 61.085 61.300 0.348 0.000 1.119 69 I CB 2.334 40.621 38.000 0.479 0.000 1.289 69 I HN 0.784 nan 8.210 nan 0.000 0.438 70 T N 1.915 116.699 114.554 0.384 0.000 2.838 70 T HA 0.595 4.944 4.350 -0.002 0.000 0.292 70 T C -0.929 174.061 174.700 0.483 0.000 1.113 70 T CA -0.853 61.462 62.100 0.358 0.000 1.008 70 T CB 2.323 71.360 68.868 0.282 0.000 1.259 70 T HN 0.619 nan 8.240 nan 0.000 0.520 71 Q N -0.188 119.849 119.800 0.396 0.000 2.389 71 Q HA 0.472 4.810 4.340 -0.002 0.000 0.277 71 Q C -2.162 174.056 176.000 0.363 0.000 1.082 71 Q CA -0.667 55.344 55.803 0.346 0.000 0.810 71 Q CB 2.241 31.102 28.738 0.205 0.000 1.374 71 Q HN 0.736 nan 8.270 nan 0.000 0.422 72 D N 2.079 122.700 120.400 0.368 0.000 2.446 72 D HA 0.236 4.874 4.640 -0.002 0.000 0.251 72 D C 0.097 176.497 176.300 0.167 0.000 1.137 72 D CA -0.245 53.937 54.000 0.304 0.000 0.890 72 D CB 1.518 42.585 40.800 0.444 0.000 1.071 72 D HN 0.657 nan 8.370 nan 0.000 0.528 73 T N 0.909 115.534 114.554 0.118 0.000 2.720 73 T HA -0.181 4.167 4.350 -0.002 0.000 0.268 73 T C 1.933 176.671 174.700 0.062 0.000 1.037 73 T CA 1.918 64.062 62.100 0.073 0.000 1.144 73 T CB -0.050 68.850 68.868 0.052 0.000 0.864 73 T HN 0.532 nan 8.240 nan 0.000 0.444 74 S N 1.356 117.098 115.700 0.070 0.000 2.440 74 S HA -0.081 4.388 4.470 -0.002 0.000 0.238 74 S C 1.649 176.285 174.600 0.061 0.000 1.010 74 S CA 0.888 59.122 58.200 0.057 0.000 0.972 74 S CB -0.309 62.924 63.200 0.055 0.000 0.774 74 S HN 0.531 nan 8.310 nan 0.000 0.501 75 K N 0.833 121.283 120.400 0.083 0.000 2.358 75 K HA 0.257 4.576 4.320 -0.002 0.000 0.200 75 K C 0.198 176.828 176.600 0.050 0.000 1.030 75 K CA -0.029 56.305 56.287 0.077 0.000 1.097 75 K CB -0.088 32.487 32.500 0.125 0.000 0.862 75 K HN 0.428 nan 8.250 nan 0.000 0.534 76 N N 2.143 120.870 118.700 0.045 0.000 2.735 76 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 76 N C -1.196 174.323 175.510 0.015 0.000 1.083 76 N CA 0.524 53.594 53.050 0.033 0.000 0.703 76 N CB -0.362 38.142 38.487 0.028 0.000 1.005 76 N HN 0.391 nan 8.380 nan 0.000 0.550 77 Q N 0.090 119.872 119.800 -0.029 0.000 2.394 77 Q HA 0.627 4.966 4.340 -0.002 0.000 0.273 77 Q C -0.719 175.099 176.000 -0.303 0.000 1.089 77 Q CA -0.802 54.860 55.803 -0.236 0.000 0.812 77 Q CB 1.416 29.903 28.738 -0.418 0.000 1.353 77 Q HN 0.298 nan 8.270 nan 0.000 0.438 78 F N -0.985 118.632 119.950 -0.556 0.000 2.611 78 F HA 0.848 5.374 4.527 -0.002 0.000 0.324 78 F C -1.446 174.086 175.800 -0.447 0.000 1.061 78 F CA -1.349 56.376 58.000 -0.459 0.000 0.954 78 F CB 1.056 40.013 39.000 -0.070 0.000 1.301 78 F HN 0.329 nan 8.300 nan 0.000 0.482 79 F N 1.732 121.929 119.950 0.411 0.000 2.576 79 F HA 0.654 5.180 4.527 -0.002 0.000 0.313 79 F C -1.032 174.855 175.800 0.145 0.000 1.078 79 F CA -1.012 57.118 58.000 0.217 0.000 0.921 79 F CB 2.115 41.169 39.000 0.090 0.000 1.232 79 F HN 0.612 nan 8.300 nan 0.000 0.459 80 L N 2.726 123.848 121.223 -0.168 0.000 2.322 80 L HA 0.606 4.945 4.340 -0.002 0.000 0.281 80 L C -0.868 175.787 176.870 -0.357 0.000 1.014 80 L CA -0.147 54.335 54.840 -0.595 0.000 0.815 80 L CB 1.588 42.673 42.059 -1.623 0.000 1.247 80 L HN 0.755 nan 8.230 nan 0.000 0.421 81 Q N 3.970 123.618 119.800 -0.253 0.000 2.394 81 Q HA 0.876 5.215 4.340 -0.002 0.000 0.273 81 Q C -1.798 174.062 176.000 -0.234 0.000 1.089 81 Q CA -0.735 54.935 55.803 -0.222 0.000 0.812 81 Q CB 2.473 31.122 28.738 -0.149 0.000 1.353 81 Q HN 0.747 nan 8.270 nan 0.000 0.438 82 V N -1.419 118.484 119.914 -0.018 0.000 3.155 82 V HA 0.708 4.826 4.120 -0.002 0.000 0.272 82 V C -0.965 175.140 176.094 0.020 0.000 1.639 82 V CA -0.312 61.990 62.300 0.003 0.000 1.006 82 V CB 1.087 32.908 31.823 -0.003 0.000 1.244 82 V HN 0.955 nan 8.190 nan 0.000 0.458 83 T N -2.105 112.473 114.554 0.041 0.000 2.888 83 T HA 0.582 4.931 4.350 -0.002 0.000 0.288 83 T C 1.249 175.991 174.700 0.069 0.000 1.063 83 T CA 0.170 62.297 62.100 0.044 0.000 1.010 83 T CB 1.398 70.287 68.868 0.035 0.000 1.214 83 T HN 2.111 nan 8.240 nan 0.000 0.533 84 T N -1.207 113.386 114.554 0.066 0.000 2.822 84 T HA -0.126 4.223 4.350 -0.002 0.000 0.270 84 T C 1.319 176.082 174.700 0.104 0.000 1.064 84 T CA 1.227 63.379 62.100 0.088 0.000 1.131 84 T CB -0.635 68.277 68.868 0.073 0.000 0.858 84 T HN 0.655 nan 8.240 nan 0.000 0.483 85 E N 1.423 121.673 120.200 0.082 0.000 2.409 85 E HA -0.065 4.283 4.350 -0.002 0.000 0.198 85 E C 1.131 177.846 176.600 0.192 0.000 1.024 85 E CA 0.634 57.082 56.400 0.080 0.000 0.861 85 E CB -0.209 29.502 29.700 0.017 0.000 0.788 85 E HN 0.683 nan 8.360 nan 0.000 0.521 86 D N 0.506 121.032 120.400 0.211 0.000 2.339 86 D HA -0.004 4.635 4.640 -0.002 0.000 0.217 86 D C 0.023 176.518 176.300 0.325 0.000 1.050 86 D CA 0.220 54.398 54.000 0.296 0.000 0.856 86 D CB 0.242 41.167 40.800 0.209 0.000 0.922 86 D HN -0.062 nan 8.370 nan 0.000 0.518 87 T N 1.520 116.236 114.554 0.270 0.000 2.867 87 T HA 0.411 4.760 4.350 -0.002 0.000 0.297 87 T C 0.203 175.056 174.700 0.254 0.000 0.989 87 T CA 0.096 62.345 62.100 0.247 0.000 1.159 87 T CB 0.853 69.843 68.868 0.204 0.000 0.928 87 T HN 0.151 nan 8.240 nan 0.000 0.538 88 A N 3.282 126.213 122.820 0.186 0.000 2.544 88 A HA 0.631 4.950 4.320 -0.002 0.000 0.291 88 A C -0.413 177.138 177.584 -0.055 0.000 1.055 88 A CA -0.993 51.004 52.037 -0.068 0.000 0.651 88 A CB 0.904 19.555 19.000 -0.582 0.000 1.296 88 A HN 0.549 nan 8.150 nan 0.000 0.431 89 T N 1.422 115.867 114.554 -0.183 0.000 2.767 89 T HA 0.568 4.917 4.350 -0.002 0.000 0.288 89 T C -1.227 173.236 174.700 -0.396 0.000 0.963 89 T CA 0.534 62.516 62.100 -0.197 0.000 1.019 89 T CB -0.058 68.679 68.868 -0.218 0.000 0.923 89 T HN 0.326 nan 8.240 nan 0.000 0.468 90 Y N 2.266 122.400 120.300 -0.277 0.000 2.330 90 Y HA 0.496 5.045 4.550 -0.002 0.000 0.336 90 Y C -0.380 175.443 175.900 -0.129 0.000 1.036 90 Y CA -0.912 57.128 58.100 -0.100 0.000 1.125 90 Y CB 0.910 39.357 38.460 -0.022 0.000 1.194 90 Y HN 0.569 nan 8.280 nan 0.000 0.469 91 Y N 1.706 122.216 120.300 0.349 0.000 2.446 91 Y HA 0.550 5.099 4.550 -0.002 0.000 0.345 91 Y C 0.098 176.021 175.900 0.037 0.000 0.984 91 Y CA -1.436 56.801 58.100 0.229 0.000 1.058 91 Y CB 1.363 39.980 38.460 0.261 0.000 1.220 91 Y HN 0.718 nan 8.280 nan 0.000 0.455 92 c N 0.716 119.242 118.600 -0.124 0.000 2.399 92 c HA 1.038 5.607 4.570 -0.002 0.000 0.348 92 c C -0.030 173.858 174.090 -0.336 0.000 1.183 92 c CA -0.735 55.252 56.329 -0.569 0.000 2.023 92 c CB 0.470 42.268 42.510 -1.186 0.000 2.361 92 c HN 1.052 nan 8.230 nan 0.000 0.521 93 A N 1.761 124.382 122.820 -0.331 0.000 2.612 93 A HA 0.851 5.170 4.320 -0.002 0.000 0.293 93 A C -1.060 176.407 177.584 -0.196 0.000 1.075 93 A CA -0.642 51.134 52.037 -0.435 0.000 0.680 93 A CB 1.276 19.671 19.000 -1.008 0.000 1.279 93 A HN 1.046 nan 8.150 nan 0.000 0.411 94 R N 1.132 121.509 120.500 -0.205 0.000 2.360 94 R HA 0.583 4.922 4.340 -0.002 0.000 0.318 94 R C -1.916 174.311 176.300 -0.121 0.000 0.950 94 R CA -0.240 55.773 56.100 -0.146 0.000 0.837 94 R CB 0.702 30.834 30.300 -0.279 0.000 1.165 94 R HN 0.707 nan 8.270 nan 0.000 0.458 95 Y N 2.310 122.599 120.300 -0.018 0.000 2.387 95 Y HA 0.186 4.735 4.550 -0.002 0.000 0.336 95 Y C 0.413 176.416 175.900 0.172 0.000 1.067 95 Y CA -0.280 57.855 58.100 0.060 0.000 1.114 95 Y CB 1.495 39.971 38.460 0.027 0.000 1.208 95 Y HN 0.711 nan 8.280 nan 0.000 0.458 96 D N -0.051 120.559 120.400 0.349 0.000 2.569 96 D HA 0.029 4.668 4.640 -0.002 0.000 0.266 96 D C 0.633 177.033 176.300 0.166 0.000 1.164 96 D CA -0.626 53.565 54.000 0.318 0.000 1.071 96 D CB 0.004 41.041 40.800 0.394 0.000 1.183 96 D HN 0.564 nan 8.370 nan 0.000 0.613 97 Y N -0.584 119.642 120.300 -0.124 0.000 2.333 97 Y HA -0.162 4.387 4.550 -0.002 0.000 0.290 97 Y C 0.947 176.626 175.900 -0.368 0.000 1.144 97 Y CA 1.417 59.316 58.100 -0.335 0.000 1.228 97 Y CB -0.135 37.980 38.460 -0.574 0.000 0.985 97 Y HN 0.356 nan 8.280 nan 0.000 0.542 98 Y N 0.034 120.423 120.300 0.148 0.000 2.466 98 Y HA 0.324 4.873 4.550 -0.001 0.000 0.272 98 Y C 1.478 177.408 175.900 0.050 0.000 1.169 98 Y CA 0.086 58.224 58.100 0.062 0.000 1.285 98 Y CB 0.060 38.596 38.460 0.128 0.000 1.078 98 Y HN 0.143 nan 8.280 nan 0.000 0.523 99 G N 0.023 108.940 108.800 0.194 0.000 2.467 99 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.242 99 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.242 99 G C 0.410 175.455 174.900 0.241 0.000 1.127 99 G CA -0.133 45.133 45.100 0.277 0.000 0.924 99 G HN 0.727 nan 8.290 nan 0.000 0.499 100 G N -0.353 108.366 108.800 -0.134 0.000 3.175 100 G HA2 0.551 4.510 3.960 -0.002 0.000 0.153 100 G HA3 0.551 4.510 3.960 -0.002 0.000 0.153 100 G C 0.295 174.903 174.900 -0.486 0.000 1.216 100 G CA 0.396 45.282 45.100 -0.357 0.000 0.943 100 G HN 0.124 nan 8.290 nan 0.000 0.611 101 D N -0.371 119.492 120.400 -0.896 0.000 2.328 101 D HA 0.137 4.776 4.640 -0.002 0.000 0.226 101 D C -0.346 175.682 176.300 -0.453 0.000 1.066 101 D CA 0.248 53.893 54.000 -0.591 0.000 0.861 101 D CB 0.010 40.508 40.800 -0.504 0.000 0.912 101 D HN 0.229 nan 8.370 nan 0.000 0.521 102 Y N -0.062 120.226 120.300 -0.020 0.000 2.767 102 Y HA 0.339 4.888 4.550 -0.002 0.000 0.354 102 Y C -0.546 175.354 175.900 0.001 0.000 1.292 102 Y CA -1.195 56.869 58.100 -0.060 0.000 1.749 102 Y CB -0.877 37.461 38.460 -0.204 0.000 1.841 102 Y HN -0.087 nan 8.280 nan 0.000 0.454 103 W N 0.263 121.529 121.300 -0.058 0.000 2.656 103 W HA 0.660 5.318 4.660 -0.002 0.000 0.327 103 W C 0.597 177.131 176.519 0.024 0.000 1.041 103 W CA -1.391 55.934 57.345 -0.034 0.000 1.229 103 W CB 1.658 31.052 29.460 -0.110 0.000 1.397 103 W HN 0.432 nan 8.180 nan 0.000 0.479 104 G N 1.455 110.418 108.800 0.272 0.000 2.667 104 G HA2 0.033 3.992 3.960 -0.002 0.000 0.250 104 G HA3 0.033 3.992 3.960 -0.002 0.000 0.250 104 G C 0.546 175.653 174.900 0.344 0.000 1.212 104 G CA -0.356 44.881 45.100 0.228 0.000 0.874 104 G HN 0.599 nan 8.290 nan 0.000 0.561 105 Q N -0.037 119.896 119.800 0.222 0.000 2.297 105 Q HA 0.135 4.474 4.340 -0.002 0.000 0.204 105 Q C 1.263 177.413 176.000 0.250 0.000 0.962 105 Q CA 0.913 56.843 55.803 0.213 0.000 0.879 105 Q CB 0.035 28.837 28.738 0.107 0.000 0.947 105 Q HN 1.086 nan 8.270 nan 0.000 0.462 106 G N 0.630 109.518 108.800 0.147 0.000 2.788 106 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 106 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 106 G C -0.731 174.094 174.900 -0.124 0.000 1.147 106 G CA -0.570 44.380 45.100 -0.250 0.000 0.755 106 G HN 0.022 nan 8.290 nan 0.000 0.634 107 T N 1.247 115.726 114.554 -0.125 0.000 2.840 107 T HA 0.612 4.961 4.350 -0.002 0.000 0.287 107 T C 0.394 175.082 174.700 -0.020 0.000 0.991 107 T CA 0.203 62.278 62.100 -0.043 0.000 0.964 107 T CB 1.632 70.500 68.868 -0.000 0.000 0.954 107 T HN 1.241 nan 8.240 nan 0.000 0.438 108 S N 2.711 118.392 115.700 -0.031 0.000 2.531 108 S HA 0.422 4.891 4.470 -0.002 0.000 0.279 108 S C -0.189 174.419 174.600 0.012 0.000 1.305 108 S CA -0.432 57.768 58.200 -0.001 0.000 1.058 108 S CB 0.001 63.182 63.200 -0.033 0.000 0.899 108 S HN 0.492 nan 8.310 nan 0.000 0.493 109 V N 5.550 125.517 119.914 0.088 0.000 2.444 109 V HA 0.397 4.515 4.120 -0.002 0.000 0.294 109 V C 0.078 176.217 176.094 0.074 0.000 1.022 109 V CA -0.756 61.557 62.300 0.022 0.000 0.850 109 V CB 1.885 33.640 31.823 -0.112 0.000 0.992 109 V HN 0.908 nan 8.190 nan 0.000 0.426 110 T N 4.371 118.940 114.554 0.026 0.000 2.795 110 T HA 0.499 4.848 4.350 -0.002 0.000 0.282 110 T C -0.205 174.550 174.700 0.091 0.000 0.980 110 T CA -0.304 61.839 62.100 0.072 0.000 1.012 110 T CB 1.550 70.422 68.868 0.007 0.000 0.936 110 T HN 0.349 nan 8.240 nan 0.000 0.457 111 V N 3.625 123.615 119.914 0.127 0.000 2.333 111 V HA 0.696 4.815 4.120 -0.002 0.000 0.274 111 V C 0.123 176.306 176.094 0.148 0.000 1.028 111 V CA -0.248 62.119 62.300 0.112 0.000 0.851 111 V CB 0.961 32.840 31.823 0.093 0.000 1.000 111 V HN 0.939 nan 8.190 nan 0.000 0.456 112 S N 2.813 118.612 115.700 0.164 0.000 2.552 112 S HA 0.331 4.800 4.470 -0.002 0.000 0.272 112 S C 0.700 175.377 174.600 0.128 0.000 1.150 112 S CA 0.114 58.421 58.200 0.177 0.000 0.849 112 S CB 2.089 65.505 63.200 0.359 0.000 1.113 112 S HN 0.869 nan 8.310 nan 0.000 0.458 113 S N 2.010 117.743 115.700 0.055 0.000 2.593 113 S HA 0.428 4.897 4.470 -0.002 0.000 0.217 113 S C 0.897 175.491 174.600 -0.009 0.000 0.966 113 S CA 0.250 58.465 58.200 0.024 0.000 0.914 113 S CB -0.305 62.893 63.200 -0.003 0.000 0.776 113 S HN 1.162 nan 8.310 nan 0.000 0.523 114 A N 2.345 125.118 122.820 -0.079 0.000 2.425 114 A HA 0.425 4.744 4.320 -0.002 0.000 0.242 114 A C 0.375 177.923 177.584 -0.060 0.000 1.077 114 A CA -0.572 51.307 52.037 -0.264 0.000 0.781 114 A CB 0.115 18.605 19.000 -0.849 0.000 1.020 114 A HN 0.648 nan 8.150 nan 0.000 0.494 115 K N 1.303 121.673 120.400 -0.051 0.000 2.174 115 K HA 0.334 4.653 4.320 -0.002 0.000 0.275 115 K C -0.467 176.287 176.600 0.256 0.000 1.015 115 K CA -0.205 56.137 56.287 0.093 0.000 0.933 115 K CB 0.519 33.044 32.500 0.042 0.000 1.025 115 K HN 0.499 nan 8.250 nan 0.000 0.463 116 T N 3.180 117.904 114.554 0.283 0.000 2.908 116 T HA 0.053 4.402 4.350 -0.002 0.000 0.301 116 T C -0.541 174.323 174.700 0.273 0.000 1.019 116 T CA 0.237 62.531 62.100 0.324 0.000 1.152 116 T CB 0.354 69.339 68.868 0.195 0.000 0.966 116 T HN 0.639 nan 8.240 nan 0.000 0.540 117 T N 6.448 121.208 114.554 0.344 0.000 2.991 117 T HA 0.455 4.804 4.350 -0.002 0.000 0.303 117 T C -2.631 172.204 174.700 0.225 0.000 1.015 117 T CA -1.155 61.087 62.100 0.236 0.000 1.007 117 T CB 2.110 71.095 68.868 0.194 0.000 1.034 117 T HN 0.316 nan 8.240 nan 0.000 0.446 118 P HA 0.370 nan 4.420 nan 0.000 0.276 118 P C -2.783 174.511 177.300 -0.009 0.000 1.244 118 P CA -1.878 61.271 63.100 0.080 0.000 0.801 118 P CB -0.063 31.697 31.700 0.100 0.000 1.006 119 P HA 0.116 nan 4.420 nan 0.000 0.274 119 P C -0.412 176.825 177.300 -0.105 0.000 1.231 119 P CA -0.021 63.045 63.100 -0.057 0.000 0.790 119 P CB 0.455 32.051 31.700 -0.173 0.000 0.951 120 S N 0.626 116.239 115.700 -0.146 0.000 2.525 120 S HA 0.346 4.815 4.470 -0.002 0.000 0.278 120 S C 0.019 174.278 174.600 -0.569 0.000 1.234 120 S CA -0.561 57.420 58.200 -0.365 0.000 1.058 120 S CB 0.565 63.516 63.200 -0.416 0.000 0.983 120 S HN 0.206 nan 8.310 nan 0.000 0.495 121 V N 4.547 124.127 119.914 -0.557 0.000 2.378 121 V HA 0.409 4.528 4.120 -0.002 0.000 0.288 121 V C -1.357 174.502 176.094 -0.392 0.000 1.016 121 V CA -0.657 61.406 62.300 -0.395 0.000 0.840 121 V CB 0.460 32.150 31.823 -0.220 0.000 0.994 121 V HN 0.767 nan 8.190 nan 0.000 0.431 122 Y N 6.109 126.423 120.300 0.023 0.000 2.393 122 Y HA 0.580 5.129 4.550 -0.002 0.000 0.341 122 Y C -2.201 173.729 175.900 0.049 0.000 0.988 122 Y CA -3.310 54.811 58.100 0.036 0.000 1.078 122 Y CB 1.844 40.328 38.460 0.041 0.000 1.203 122 Y HN 0.406 nan 8.280 nan 0.000 0.453 123 P HA 0.247 nan 4.420 nan 0.000 0.279 123 P C -0.984 176.413 177.300 0.163 0.000 1.239 123 P CA -0.168 63.038 63.100 0.177 0.000 0.789 123 P CB 1.320 33.119 31.700 0.165 0.000 0.933 124 L N 2.533 123.845 121.223 0.149 0.000 2.295 124 L HA 0.640 4.978 4.340 -0.002 0.000 0.281 124 L C 0.423 177.320 176.870 0.045 0.000 1.018 124 L CA -0.614 54.285 54.840 0.098 0.000 0.841 124 L CB 1.214 43.332 42.059 0.099 0.000 1.218 124 L HN 0.373 nan 8.230 nan 0.000 0.424 125 A N 4.838 127.692 122.820 0.056 0.000 2.355 125 A HA 0.938 5.257 4.320 -0.002 0.000 0.324 125 A C -2.515 175.102 177.584 0.054 0.000 1.117 125 A CA -1.519 50.544 52.037 0.043 0.000 0.785 125 A CB 0.927 20.041 19.000 0.191 0.000 1.254 125 A HN 0.411 nan 8.150 nan 0.000 0.453 126 P HA 0.182 nan 4.420 nan 0.000 0.268 126 P C 1.207 178.562 177.300 0.091 0.000 1.205 126 P CA 0.443 63.579 63.100 0.060 0.000 0.771 126 P CB 0.729 32.471 31.700 0.070 0.000 0.858 127 G N 2.605 111.441 108.800 0.060 0.000 2.586 127 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 127 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 127 G C 0.644 175.581 174.900 0.062 0.000 1.216 127 G CA 1.777 46.909 45.100 0.053 0.000 0.786 127 G HN 0.707 nan 8.290 nan 0.000 0.583 128 T N -2.666 111.924 114.554 0.060 0.000 2.541 128 T HA 0.710 5.059 4.350 -0.002 0.000 0.222 128 T C 0.185 174.930 174.700 0.075 0.000 0.819 128 T CA 0.120 62.256 62.100 0.060 0.000 1.203 128 T CB 1.046 69.938 68.868 0.040 0.000 1.640 128 T HN 0.688 nan 8.240 nan 0.000 0.507 129 A N 0.021 122.876 122.820 0.058 0.000 2.264 129 A HA 0.927 5.246 4.320 -0.002 0.000 0.304 129 A C 0.140 177.754 177.584 0.050 0.000 1.100 129 A CA -0.198 51.876 52.037 0.062 0.000 0.839 129 A CB 0.228 19.255 19.000 0.045 0.000 1.121 129 A HN 1.609 nan 8.150 nan 0.000 0.496 134 K N 0.344 120.763 120.400 0.031 0.000 2.362 134 K HA 0.528 4.847 4.320 -0.002 0.000 0.245 134 K C 1.015 177.631 176.600 0.027 0.000 1.040 134 K CA 0.028 56.337 56.287 0.036 0.000 0.961 134 K CB 1.115 33.638 32.500 0.039 0.000 1.252 134 K HN 0.750 nan 8.250 nan 0.000 0.503 135 S N -1.381 114.335 115.700 0.028 0.000 3.084 135 S HA -0.193 4.276 4.470 -0.002 0.000 0.277 135 S C 0.519 175.131 174.600 0.020 0.000 1.295 135 S CA 1.409 59.622 58.200 0.021 0.000 1.170 135 S CB -1.171 62.038 63.200 0.015 0.000 1.412 135 S HN 0.786 nan 8.310 nan 0.000 0.669 136 S N -0.101 115.613 115.700 0.023 0.000 4.333 136 S HA 0.851 5.320 4.470 -0.002 0.000 0.203 136 S C -0.072 174.539 174.600 0.019 0.000 1.107 136 S CA -0.779 57.431 58.200 0.017 0.000 1.753 136 S CB 0.277 63.486 63.200 0.014 0.000 1.009 136 S HN 0.263 nan 8.310 nan 0.000 0.779 137 M N 1.547 121.155 119.600 0.013 0.000 2.528 137 M HA 0.704 5.183 4.480 -0.002 0.000 0.321 137 M C -1.099 175.203 176.300 0.003 0.000 1.153 137 M CA -0.849 54.453 55.300 0.002 0.000 0.951 137 M CB 1.583 34.176 32.600 -0.011 0.000 1.705 137 M HN 0.512 nan 8.290 nan 0.000 0.451 138 V N 1.641 121.546 119.914 -0.015 0.000 2.656 138 V HA 0.643 4.762 4.120 -0.002 0.000 0.307 138 V C -0.741 175.274 176.094 -0.131 0.000 1.051 138 V CA -0.170 62.105 62.300 -0.041 0.000 0.893 138 V CB 2.331 34.166 31.823 0.021 0.000 0.999 138 V HN 0.954 nan 8.190 nan 0.000 0.426 139 T N 8.038 122.509 114.554 -0.139 0.000 2.795 139 T HA 0.663 5.012 4.350 -0.002 0.000 0.282 139 T C -0.372 174.173 174.700 -0.258 0.000 0.980 139 T CA -0.141 61.851 62.100 -0.180 0.000 1.012 139 T CB 0.886 69.700 68.868 -0.091 0.000 0.936 139 T HN 0.531 nan 8.240 nan 0.000 0.457 140 L N 1.548 122.558 121.223 -0.354 0.000 2.256 140 L HA 0.977 5.316 4.340 -0.002 0.000 0.261 140 L C 0.614 177.361 176.870 -0.206 0.000 1.022 140 L CA -1.023 53.598 54.840 -0.366 0.000 0.828 140 L CB 2.156 43.866 42.059 -0.581 0.000 1.374 140 L HN 0.816 nan 8.230 nan 0.000 0.436 141 G N -1.095 107.722 108.800 0.029 0.000 2.606 141 G HA2 0.505 4.464 3.960 -0.002 0.000 0.300 141 G HA3 0.505 4.464 3.960 -0.002 0.000 0.300 141 G C -2.378 172.795 174.900 0.455 0.000 1.360 141 G CA -0.380 44.897 45.100 0.294 0.000 0.783 141 G HN 0.648 nan 8.290 nan 0.000 0.484 142 c N -0.067 118.777 118.600 0.406 0.000 2.608 142 c HA 0.738 5.307 4.570 -0.002 0.000 0.325 142 c C -1.130 173.064 174.090 0.174 0.000 1.147 142 c CA -0.690 55.766 56.329 0.212 0.000 1.359 142 c CB 0.416 42.925 42.510 -0.001 0.000 1.912 142 c HN 0.886 nan 8.230 nan 0.000 0.466 143 L N 6.670 127.987 121.223 0.158 0.000 2.287 143 L HA 0.748 5.086 4.340 -0.002 0.000 0.287 143 L C -0.706 176.225 176.870 0.100 0.000 1.022 143 L CA 0.094 55.035 54.840 0.168 0.000 0.814 143 L CB 1.556 43.757 42.059 0.237 0.000 1.217 143 L HN 0.515 nan 8.230 nan 0.000 0.420 144 V N 5.775 125.748 119.914 0.099 0.000 2.293 144 V HA 0.443 4.562 4.120 -0.002 0.000 0.275 144 V C -0.094 176.106 176.094 0.176 0.000 1.021 144 V CA -0.646 61.684 62.300 0.049 0.000 0.815 144 V CB 0.870 32.697 31.823 0.008 0.000 1.025 144 V HN 0.748 nan 8.190 nan 0.000 0.448 145 K N 3.083 123.548 120.400 0.109 0.000 2.270 145 K HA 0.650 4.969 4.320 -0.002 0.000 0.255 145 K C 0.630 177.316 176.600 0.144 0.000 0.936 145 K CA 0.168 56.550 56.287 0.158 0.000 0.809 145 K CB 1.643 34.266 32.500 0.206 0.000 1.131 145 K HN 0.875 nan 8.250 nan 0.000 0.427 146 G N 3.351 112.218 108.800 0.111 0.000 2.248 146 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.263 146 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.263 146 G C -0.852 174.110 174.900 0.104 0.000 1.082 146 G CA 0.686 45.825 45.100 0.065 0.000 0.863 146 G HN 0.642 nan 8.290 nan 0.000 0.495 147 Y N -1.995 118.338 120.300 0.055 0.000 2.587 147 Y HA 0.897 5.446 4.550 -0.002 0.000 0.337 147 Y C -0.515 175.545 175.900 0.266 0.000 1.065 147 Y CA -3.094 54.998 58.100 -0.012 0.000 1.126 147 Y CB 1.570 39.812 38.460 -0.363 0.000 1.279 147 Y HN 0.487 nan 8.280 nan 0.000 0.489 148 F N 3.074 123.166 119.950 0.236 0.000 2.672 148 F HA 0.632 5.158 4.527 -0.002 0.000 0.311 148 F C -3.035 173.029 175.800 0.439 0.000 1.113 148 F CA -2.183 56.013 58.000 0.327 0.000 0.996 148 F CB 2.342 41.449 39.000 0.179 0.000 1.286 148 F HN 0.454 nan 8.300 nan 0.000 0.441 149 P HA 0.226 nan 4.420 nan 0.000 0.297 149 P C -0.942 176.297 177.300 -0.103 0.000 1.307 149 P CA -0.269 62.345 63.100 -0.810 0.000 0.773 149 P CB 1.058 32.269 31.700 -0.814 0.000 1.265 150 E N 0.286 120.278 120.200 -0.347 0.000 2.408 150 E HA 0.174 4.523 4.350 -0.002 0.000 0.259 150 E C -1.743 174.796 176.600 -0.103 0.000 1.110 150 E CA -0.822 55.453 56.400 -0.208 0.000 0.929 150 E CB -0.322 29.135 29.700 -0.404 0.000 0.971 150 E HN 0.432 nan 8.360 nan 0.000 0.438 151 P HA 0.272 nan 4.420 nan 0.000 0.288 151 P C -0.755 176.527 177.300 -0.028 0.000 1.297 151 P CA -0.581 62.495 63.100 -0.040 0.000 0.864 151 P CB 1.236 32.901 31.700 -0.058 0.000 1.237 152 V N -3.500 116.328 119.914 -0.144 0.000 2.881 152 V HA 0.745 4.864 4.120 -0.002 0.000 0.316 152 V C -0.313 175.698 176.094 -0.138 0.000 1.070 152 V CA -0.494 61.675 62.300 -0.218 0.000 0.976 152 V CB 1.372 32.889 31.823 -0.510 0.000 1.038 152 V HN 0.482 nan 8.190 nan 0.000 0.446 153 T N 2.668 117.146 114.554 -0.125 0.000 2.779 153 T HA 0.717 5.066 4.350 -0.002 0.000 0.280 153 T C -0.224 174.401 174.700 -0.125 0.000 0.987 153 T CA -0.251 61.790 62.100 -0.099 0.000 0.966 153 T CB 1.463 70.284 68.868 -0.079 0.000 0.933 153 T HN 0.714 nan 8.240 nan 0.000 0.442 163 S N -0.563 115.156 115.700 0.032 0.000 3.445 163 S HA -0.167 4.302 4.470 -0.002 0.000 0.319 163 S C 1.301 175.912 174.600 0.019 0.000 1.209 163 S CA 1.907 60.112 58.200 0.008 0.000 0.934 163 S CB -1.339 61.866 63.200 0.009 0.000 0.999 163 S HN 1.141 nan 8.310 nan 0.000 0.582 164 G N -0.827 107.999 108.800 0.044 0.000 2.213 164 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.226 164 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.226 164 G C 0.803 175.733 174.900 0.050 0.000 0.992 164 G CA 0.586 45.712 45.100 0.044 0.000 0.632 164 G HN 0.777 nan 8.290 nan 0.000 0.511 165 S N -0.346 115.387 115.700 0.054 0.000 2.442 165 S HA 0.169 4.637 4.470 -0.002 0.000 0.236 165 S C 1.058 175.689 174.600 0.052 0.000 1.007 165 S CA 0.563 58.791 58.200 0.047 0.000 0.965 165 S CB -0.036 63.193 63.200 0.047 0.000 0.773 165 S HN 0.440 nan 8.310 nan 0.000 0.504 166 L N 1.459 122.733 121.223 0.085 0.000 2.272 166 L HA 0.292 4.631 4.340 -0.002 0.000 0.284 166 L C 0.855 177.765 176.870 0.065 0.000 1.045 166 L CA -0.214 54.668 54.840 0.070 0.000 0.842 166 L CB 1.277 43.400 42.059 0.107 0.000 1.224 166 L HN 0.121 nan 8.230 nan 0.000 0.430 167 S N 1.028 116.736 115.700 0.013 0.000 2.613 167 S HA 0.072 4.541 4.470 -0.002 0.000 0.235 167 S C 0.823 175.392 174.600 -0.053 0.000 1.073 167 S CA -0.050 58.150 58.200 0.000 0.000 0.899 167 S CB 0.482 63.682 63.200 0.001 0.000 0.818 167 S HN 0.520 nan 8.310 nan 0.000 0.484 168 S N 0.771 116.431 115.700 -0.066 0.000 2.565 168 S HA 0.566 5.035 4.470 -0.002 0.000 0.276 168 S C 0.584 175.095 174.600 -0.149 0.000 1.326 168 S CA 0.620 58.763 58.200 -0.096 0.000 1.045 168 S CB 0.012 63.170 63.200 -0.069 0.000 0.918 168 S HN 1.351 nan 8.310 nan 0.000 0.505 172 H N 1.032 120.031 119.070 -0.118 0.000 2.906 172 H HA 0.615 5.170 4.556 -0.002 0.000 0.324 172 H C -0.528 174.602 175.328 -0.329 0.000 0.973 172 H CA -0.355 55.508 56.048 -0.309 0.000 1.321 172 H CB 1.913 31.410 29.762 -0.442 0.000 1.535 172 H HN 0.587 nan 8.280 nan 0.000 0.518 173 T N 4.509 118.958 114.554 -0.175 0.000 2.749 173 T HA 0.270 4.618 4.350 -0.002 0.000 0.287 173 T C -0.264 174.328 174.700 -0.180 0.000 0.970 173 T CA -0.536 61.530 62.100 -0.057 0.000 0.980 173 T CB 0.100 68.994 68.868 0.043 0.000 0.924 173 T HN 0.219 nan 8.240 nan 0.000 0.456 174 F N 3.641 123.666 119.950 0.124 0.000 2.371 174 F HA 0.416 4.942 4.527 -0.002 0.000 0.329 174 F C -1.681 174.177 175.800 0.096 0.000 1.107 174 F CA -2.471 55.589 58.000 0.100 0.000 1.137 174 F CB 0.139 39.192 39.000 0.089 0.000 1.214 174 F HN 0.338 nan 8.300 nan 0.000 0.536 175 P HA 0.119 nan 4.420 nan 0.000 0.266 175 P C -0.844 176.586 177.300 0.217 0.000 1.195 175 P CA -0.179 63.033 63.100 0.187 0.000 0.768 175 P CB 0.415 32.210 31.700 0.159 0.000 0.838 176 A N 2.759 125.702 122.820 0.205 0.000 2.366 176 A HA 0.392 4.711 4.320 -0.002 0.000 0.249 176 A C -0.247 177.490 177.584 0.254 0.000 1.084 176 A CA -0.138 52.051 52.037 0.253 0.000 0.794 176 A CB 0.199 19.363 19.000 0.273 0.000 1.034 176 A HN 0.381 nan 8.150 nan 0.000 0.491 177 V N 1.963 122.012 119.914 0.225 0.000 2.495 177 V HA 0.415 4.534 4.120 -0.002 0.000 0.298 177 V C -0.493 175.640 176.094 0.065 0.000 1.031 177 V CA -0.529 61.856 62.300 0.142 0.000 0.871 177 V CB 1.381 33.250 31.823 0.077 0.000 0.988 177 V HN 0.823 nan 8.190 nan 0.000 0.432 178 L N 4.454 125.645 121.223 -0.053 0.000 2.295 178 L HA 0.698 5.037 4.340 -0.002 0.000 0.285 178 L C -0.456 176.287 176.870 -0.212 0.000 1.035 178 L CA 0.488 55.112 54.840 -0.360 0.000 0.806 178 L CB 1.358 43.132 42.059 -0.475 0.000 1.214 178 L HN 0.833 nan 8.230 nan 0.000 0.426 179 Q N 3.409 123.070 119.800 -0.233 0.000 2.295 179 Q HA 0.558 4.897 4.340 -0.002 0.000 0.268 179 Q C -0.804 175.098 176.000 -0.162 0.000 1.010 179 Q CA -0.387 55.325 55.803 -0.151 0.000 0.856 179 Q CB 1.782 30.465 28.738 -0.092 0.000 1.349 179 Q HN 1.002 nan 8.270 nan 0.000 0.412 184 L N 0.484 121.541 121.223 -0.276 0.000 2.388 184 L HA 0.518 4.857 4.340 -0.002 0.000 0.264 184 L C -0.899 175.772 176.870 -0.332 0.000 0.998 184 L CA -0.945 53.788 54.840 -0.178 0.000 0.817 184 L CB 1.874 43.874 42.059 -0.097 0.000 1.338 184 L HN -0.189 nan 8.230 nan 0.000 0.414 185 Y N -0.018 120.072 120.300 -0.350 0.000 2.419 185 Y HA 0.586 5.135 4.550 -0.002 0.000 0.328 185 Y C 0.246 175.879 175.900 -0.445 0.000 1.162 185 Y CA -0.416 57.381 58.100 -0.505 0.000 1.174 185 Y CB 2.297 40.175 38.460 -0.970 0.000 1.228 185 Y HN 0.374 nan 8.280 nan 0.000 0.473 186 T N 4.339 118.908 114.554 0.025 0.000 2.916 186 T HA 0.656 5.004 4.350 -0.002 0.000 0.298 186 T C -1.600 173.238 174.700 0.231 0.000 1.031 186 T CA -0.659 61.529 62.100 0.147 0.000 0.993 186 T CB 1.168 70.097 68.868 0.101 0.000 1.045 186 T HN 0.468 nan 8.240 nan 0.000 0.454 187 L N 0.573 121.971 121.223 0.292 0.000 2.469 187 L HA 0.988 5.327 4.340 -0.002 0.000 0.256 187 L C -0.383 176.623 176.870 0.227 0.000 1.006 187 L CA -0.754 54.243 54.840 0.262 0.000 0.832 187 L CB 1.367 43.603 42.059 0.295 0.000 1.421 187 L HN 0.690 nan 8.230 nan 0.000 0.410 188 T N -1.382 113.327 114.554 0.257 0.000 2.930 188 T HA 0.851 5.199 4.350 -0.002 0.000 0.290 188 T C -0.400 174.556 174.700 0.428 0.000 1.052 188 T CA -0.578 61.684 62.100 0.270 0.000 1.017 188 T CB 1.538 70.516 68.868 0.185 0.000 1.137 188 T HN 0.961 nan 8.240 nan 0.000 0.511 189 S N 0.574 116.522 115.700 0.413 0.000 2.571 189 S HA 0.686 5.155 4.470 -0.002 0.000 0.284 189 S C -0.616 174.302 174.600 0.530 0.000 1.128 189 S CA -0.668 57.825 58.200 0.489 0.000 0.970 189 S CB 1.069 64.535 63.200 0.443 0.000 1.039 189 S HN 1.196 nan 8.310 nan 0.000 0.485 190 S N 2.827 118.777 115.700 0.417 0.000 2.593 190 S HA 0.865 5.334 4.470 -0.002 0.000 0.297 190 S C -0.709 173.775 174.600 -0.193 0.000 1.112 190 S CA -0.709 57.587 58.200 0.161 0.000 1.043 190 S CB 1.598 64.936 63.200 0.230 0.000 1.054 190 S HN 0.957 nan 8.310 nan 0.000 0.516 191 V N 1.376 120.953 119.914 -0.562 0.000 2.841 191 V HA 0.726 4.845 4.120 -0.002 0.000 0.310 191 V C -1.066 174.745 176.094 -0.472 0.000 1.090 191 V CA -0.180 61.671 62.300 -0.748 0.000 0.930 191 V CB 2.396 33.312 31.823 -1.511 0.000 1.014 191 V HN 1.140 nan 8.190 nan 0.000 0.425 192 T N 5.711 120.069 114.554 -0.326 0.000 2.812 192 T HA 0.685 5.034 4.350 -0.002 0.000 0.282 192 T C -0.631 173.959 174.700 -0.184 0.000 0.990 192 T CA -0.290 61.683 62.100 -0.212 0.000 0.960 192 T CB 1.306 70.103 68.868 -0.117 0.000 0.948 192 T HN 1.090 nan 8.240 nan 0.000 0.438 193 V N 1.619 121.442 119.914 -0.153 0.000 3.102 193 V HA 0.820 4.938 4.120 -0.002 0.000 0.312 193 V C -3.128 172.948 176.094 -0.029 0.000 1.135 193 V CA -3.448 58.799 62.300 -0.089 0.000 1.022 193 V CB 1.776 33.551 31.823 -0.080 0.000 1.056 193 V HN 0.464 nan 8.190 nan 0.000 0.436 194 P HA 0.235 nan 4.420 nan 0.000 0.268 194 P C 0.774 178.113 177.300 0.064 0.000 1.204 194 P CA 0.318 63.432 63.100 0.024 0.000 0.768 194 P CB 0.849 32.562 31.700 0.022 0.000 0.842 195 S N 0.530 116.272 115.700 0.069 0.000 2.440 195 S HA -0.112 4.357 4.470 -0.002 0.000 0.238 195 S C 1.122 175.783 174.600 0.101 0.000 1.010 195 S CA 1.084 59.349 58.200 0.109 0.000 0.972 195 S CB -0.640 62.610 63.200 0.084 0.000 0.774 195 S HN 0.726 nan 8.310 nan 0.000 0.501 203 S N 0.277 115.850 115.700 -0.211 0.000 2.400 203 S HA -0.116 4.353 4.470 -0.002 0.000 0.232 203 S C 0.830 175.405 174.600 -0.042 0.000 1.025 203 S CA 0.872 59.011 58.200 -0.101 0.000 0.993 203 S CB -0.285 62.884 63.200 -0.053 0.000 0.808 203 S HN 0.522 nan 8.310 nan 0.000 0.478 204 Q N 1.485 121.292 119.800 0.010 0.000 2.353 204 Q HA 0.494 4.833 4.340 -0.002 0.000 0.268 204 Q C -0.521 175.563 176.000 0.141 0.000 1.045 204 Q CA -0.487 55.355 55.803 0.065 0.000 0.811 204 Q CB 2.084 30.868 28.738 0.077 0.000 1.305 204 Q HN 0.440 nan 8.270 nan 0.000 0.447 205 T N -1.543 113.094 114.554 0.137 0.000 2.899 205 T HA 0.535 4.883 4.350 -0.002 0.000 0.295 205 T C -0.091 174.769 174.700 0.267 0.000 1.033 205 T CA -0.585 61.639 62.100 0.207 0.000 1.084 205 T CB 0.663 69.617 68.868 0.142 0.000 0.979 205 T HN 0.272 nan 8.240 nan 0.000 0.532 206 V N 2.542 122.669 119.914 0.355 0.000 2.531 206 V HA 0.594 4.713 4.120 -0.002 0.000 0.301 206 V C -0.072 176.217 176.094 0.324 0.000 1.034 206 V CA -0.689 61.794 62.300 0.305 0.000 0.865 206 V CB 2.187 34.128 31.823 0.198 0.000 0.995 206 V HN 1.193 nan 8.190 nan 0.000 0.424 207 T N 3.385 118.123 114.554 0.306 0.000 2.881 207 T HA 0.343 4.692 4.350 -0.002 0.000 0.290 207 T C -0.609 174.086 174.700 -0.008 0.000 1.000 207 T CA -0.337 61.857 62.100 0.157 0.000 0.978 207 T CB 1.426 70.343 68.868 0.082 0.000 0.997 207 T HN 0.904 nan 8.240 nan 0.000 0.443 208 c N 4.259 122.648 118.600 -0.352 0.000 2.365 208 c HA 0.698 5.266 4.570 -0.002 0.000 0.351 208 c C -0.299 173.508 174.090 -0.471 0.000 1.240 208 c CA -0.689 55.100 56.329 -0.900 0.000 2.062 208 c CB -0.968 40.692 42.510 -1.416 0.000 2.387 208 c HN 0.955 nan 8.230 nan 0.000 0.537 209 N N 3.189 121.625 118.700 -0.439 0.000 2.407 209 N HA 0.593 5.332 4.740 -0.002 0.000 0.277 209 N C -1.441 173.914 175.510 -0.258 0.000 0.995 209 N CA -0.566 52.330 53.050 -0.256 0.000 0.903 209 N CB 1.938 40.323 38.487 -0.169 0.000 1.218 209 N HN 0.520 nan 8.380 nan 0.000 0.487 210 V N 1.254 121.042 119.914 -0.210 0.000 2.376 210 V HA 0.735 4.853 4.120 -0.002 0.000 0.287 210 V C -0.293 175.712 176.094 -0.148 0.000 1.015 210 V CA -0.805 61.375 62.300 -0.200 0.000 0.834 210 V CB 1.092 32.783 31.823 -0.219 0.000 1.001 210 V HN 0.819 nan 8.190 nan 0.000 0.428 211 A N 3.310 126.052 122.820 -0.130 0.000 2.305 211 A HA 0.683 5.002 4.320 -0.002 0.000 0.322 211 A C -0.360 177.191 177.584 -0.055 0.000 1.187 211 A CA -0.439 51.547 52.037 -0.085 0.000 0.825 211 A CB 0.529 19.481 19.000 -0.080 0.000 1.164 211 A HN 0.974 nan 8.150 nan 0.000 0.498 212 H N 4.196 123.172 119.070 -0.156 0.000 2.675 212 H HA 0.282 4.837 4.556 -0.002 0.000 0.258 212 H C -2.343 172.926 175.328 -0.100 0.000 1.271 212 H CA -1.780 54.171 56.048 -0.162 0.000 1.462 212 H CB 1.444 31.104 29.762 -0.170 0.000 1.467 212 H HN 0.380 nan 8.280 nan 0.000 0.501 213 P HA -0.119 nan 4.420 nan 0.000 0.218 213 P C 1.392 178.514 177.300 -0.297 0.000 1.148 213 P CA 1.522 64.493 63.100 -0.215 0.000 0.822 213 P CB 0.224 31.828 31.700 -0.159 0.000 0.784 214 A N -0.157 122.349 122.820 -0.523 0.000 2.019 214 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 214 A C 2.008 179.411 177.584 -0.302 0.000 1.164 214 A CA 2.059 53.839 52.037 -0.428 0.000 0.644 214 A CB -1.166 17.553 19.000 -0.467 0.000 0.805 214 A HN 0.349 nan 8.150 nan 0.000 0.449 215 S N -2.274 113.230 115.700 -0.326 0.000 2.593 215 S HA 0.310 4.779 4.470 -0.002 0.000 0.236 215 S C 0.448 175.032 174.600 -0.026 0.000 0.991 215 S CA 0.637 58.813 58.200 -0.041 0.000 0.963 215 S CB -0.293 63.017 63.200 0.184 0.000 0.865 215 S HN 0.721 nan 8.310 nan 0.000 0.488 216 S N 1.445 117.098 115.700 -0.077 0.000 3.614 216 S HA -0.135 4.334 4.470 -0.002 0.000 0.360 216 S C 0.301 174.889 174.600 -0.020 0.000 1.023 216 S CA 1.019 59.190 58.200 -0.047 0.000 1.114 216 S CB -2.570 60.611 63.200 -0.033 0.000 0.907 216 S HN 1.174 nan 8.310 nan 0.000 0.470 217 T N -1.603 112.948 114.554 -0.005 0.000 2.863 217 T HA 0.749 5.098 4.350 -0.002 0.000 0.285 217 T C -0.894 173.800 174.700 -0.010 0.000 1.009 217 T CA -0.887 61.218 62.100 0.009 0.000 0.989 217 T CB 2.537 71.433 68.868 0.045 0.000 1.004 217 T HN 0.333 nan 8.240 nan 0.000 0.455 218 K N 2.127 122.510 120.400 -0.028 0.000 2.513 218 K HA 0.663 4.982 4.320 -0.002 0.000 0.251 218 K C -1.915 174.651 176.600 -0.055 0.000 0.939 218 K CA -0.801 55.457 56.287 -0.049 0.000 0.793 218 K CB 2.274 34.744 32.500 -0.051 0.000 1.241 218 K HN 0.577 nan 8.250 nan 0.000 0.431 219 V N 3.186 123.052 119.914 -0.079 0.000 2.656 219 V HA 0.377 4.496 4.120 -0.002 0.000 0.307 219 V C -1.061 174.974 176.094 -0.099 0.000 1.051 219 V CA -0.890 61.361 62.300 -0.081 0.000 0.893 219 V CB 2.067 33.832 31.823 -0.096 0.000 0.999 219 V HN 0.807 nan 8.190 nan 0.000 0.426 220 D N 3.285 123.639 120.400 -0.076 0.000 2.192 220 D HA 0.527 5.166 4.640 -0.002 0.000 0.246 220 D C -0.533 175.729 176.300 -0.063 0.000 1.042 220 D CA -0.587 53.365 54.000 -0.081 0.000 0.847 220 D CB 2.459 43.230 40.800 -0.049 0.000 1.186 220 D HN 0.355 nan 8.370 nan 0.000 0.461 221 K N 1.618 121.972 120.400 -0.077 0.000 2.579 221 K HA 0.177 4.496 4.320 -0.002 0.000 0.250 221 K C -0.753 175.860 176.600 0.022 0.000 0.952 221 K CA -0.707 55.565 56.287 -0.026 0.000 0.857 221 K CB 1.097 33.574 32.500 -0.038 0.000 1.123 221 K HN 0.168 nan 8.250 nan 0.000 0.433 222 K N 5.865 126.305 120.400 0.067 0.000 2.350 222 K HA 0.175 4.494 4.320 -0.002 0.000 0.279 222 K C -0.063 176.645 176.600 0.181 0.000 1.027 222 K CA -0.484 55.879 56.287 0.127 0.000 0.969 222 K CB 0.461 33.031 32.500 0.115 0.000 0.954 222 K HN 0.513 nan 8.250 nan 0.000 0.474 227 P HA 0.333 nan 4.420 nan 0.000 0.268 227 P C -0.097 177.288 177.300 0.142 0.000 1.208 227 P CA -0.134 63.069 63.100 0.172 0.000 0.777 227 P CB 0.369 31.969 31.700 -0.167 0.000 0.875 228 R N 0.000 120.595 120.500 0.159 0.000 2.786 228 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 228 R CA 0.000 56.161 56.100 0.102 0.000 0.921 228 R CB 0.000 30.359 30.300 0.098 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535