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 1ggi_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG ILQPSQTLSL TcSFSGFSLS TYGMSWIRQP SGKGLEWLAH DATA SEQUENCE IFWDGDKRYN PSLKSRLKIS KDTSNNQVFL KVDTADTATY YcVQEGYXXX DATA SEQUENCE IYWGQGTSVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.911 176.000 -0.148 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 3.540 123.214 119.914 -0.399 0.000 2.617 2 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 2 V C -0.011 175.999 176.094 -0.141 0.000 1.048 2 V CA -0.452 61.653 62.300 -0.325 0.000 0.964 2 V CB 1.820 33.259 31.823 -0.640 0.000 1.004 2 V HN 0.251 nan 8.190 nan 0.000 0.466 3 Q N 4.254 124.053 119.800 -0.001 0.000 2.337 3 Q HA 0.509 4.849 4.340 -0.001 0.000 0.266 3 Q C -2.266 173.799 176.000 0.108 0.000 1.023 3 Q CA -0.659 55.177 55.803 0.055 0.000 0.829 3 Q CB 2.012 30.775 28.738 0.041 0.000 1.306 3 Q HN 0.516 nan 8.270 nan 0.000 0.449 4 L N 3.189 124.472 121.223 0.101 0.000 2.386 4 L HA 0.614 4.953 4.340 -0.001 0.000 0.271 4 L C -0.775 176.128 176.870 0.055 0.000 0.993 4 L CA -0.437 54.456 54.840 0.089 0.000 0.819 4 L CB 1.957 44.042 42.059 0.044 0.000 1.294 4 L HN 0.788 nan 8.230 nan 0.000 0.414 5 K N 1.864 122.280 120.400 0.026 0.000 2.550 5 K HA 0.466 4.786 4.320 -0.001 0.000 0.252 5 K C -1.138 175.466 176.600 0.007 0.000 0.943 5 K CA -0.547 55.752 56.287 0.021 0.000 0.806 5 K CB 2.335 34.849 32.500 0.024 0.000 1.289 5 K HN 0.502 nan 8.250 nan 0.000 0.435 6 E N 0.690 120.908 120.200 0.031 0.000 2.283 6 E HA 0.437 4.787 4.350 -0.001 0.000 0.267 6 E C -1.124 175.536 176.600 0.100 0.000 1.045 6 E CA -0.538 55.915 56.400 0.088 0.000 0.884 6 E CB 1.863 31.652 29.700 0.149 0.000 1.106 6 E HN 0.377 nan 8.360 nan 0.000 0.408 7 S N 0.368 116.150 115.700 0.135 0.000 2.677 7 S HA 0.722 5.192 4.470 -0.001 0.000 0.283 7 S C -0.533 174.115 174.600 0.080 0.000 1.159 7 S CA -0.932 57.320 58.200 0.087 0.000 1.001 7 S CB 1.672 64.913 63.200 0.067 0.000 1.032 7 S HN 0.588 nan 8.310 nan 0.000 0.487 8 G N 1.975 110.804 108.800 0.048 0.000 2.498 8 G HA2 0.672 4.632 3.960 -0.001 0.000 0.312 8 G HA3 0.672 4.632 3.960 -0.001 0.000 0.312 8 G C -1.793 173.108 174.900 0.002 0.000 1.230 8 G CA -1.632 43.474 45.100 0.009 0.000 0.968 8 G HN 0.477 nan 8.290 nan 0.000 0.481 9 P HA 0.053 nan 4.420 nan 0.000 0.237 9 P C 1.492 178.804 177.300 0.019 0.000 1.178 9 P CA 1.271 64.369 63.100 -0.004 0.000 0.766 9 P CB 0.350 32.037 31.700 -0.022 0.000 0.876 10 G N 1.022 109.837 108.800 0.026 0.000 4.754 10 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.222 10 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.222 10 G C 0.133 175.078 174.900 0.076 0.000 1.377 10 G CA 0.457 45.585 45.100 0.046 0.000 0.942 10 G HN 0.415 nan 8.290 nan 0.000 0.671 11 I N 0.877 121.506 120.570 0.098 0.000 2.689 11 I HA 0.717 4.887 4.170 -0.001 0.000 0.299 11 I C -0.873 175.303 176.117 0.098 0.000 1.059 11 I CA -1.129 60.264 61.300 0.155 0.000 1.055 11 I CB 2.050 40.204 38.000 0.256 0.000 1.243 11 I HN 0.174 nan 8.210 nan 0.000 0.425 12 L N 3.834 125.113 121.223 0.092 0.000 2.472 12 L HA 0.382 4.722 4.340 -0.001 0.000 0.260 12 L C -0.348 176.545 176.870 0.038 0.000 0.963 12 L CA -0.539 54.327 54.840 0.044 0.000 0.829 12 L CB 1.912 43.982 42.059 0.018 0.000 1.348 12 L HN 0.604 nan 8.230 nan 0.000 0.408 13 Q N 3.905 123.712 119.800 0.011 0.000 2.352 13 Q HA 0.240 4.580 4.340 -0.001 0.000 0.260 13 Q C -2.110 173.889 176.000 -0.002 0.000 0.976 13 Q CA -1.416 54.384 55.803 -0.005 0.000 0.881 13 Q CB 1.125 29.853 28.738 -0.016 0.000 1.235 13 Q HN 0.256 nan 8.270 nan 0.000 0.419 14 P HA -0.119 nan 4.420 nan 0.000 0.264 14 P C -0.183 177.111 177.300 -0.010 0.000 1.183 14 P CA 0.830 63.928 63.100 -0.003 0.000 0.763 14 P CB 0.430 32.127 31.700 -0.004 0.000 0.807 15 S N -0.431 115.263 115.700 -0.010 0.000 3.586 15 S HA -0.226 4.244 4.470 -0.001 0.000 0.309 15 S C 0.407 174.995 174.600 -0.020 0.000 1.195 15 S CA 0.990 59.180 58.200 -0.016 0.000 0.895 15 S CB -2.676 60.514 63.200 -0.016 0.000 0.983 15 S HN 0.616 nan 8.310 nan 0.000 0.563 16 Q N 1.094 120.882 119.800 -0.020 0.000 2.860 16 Q HA 0.610 4.949 4.340 -0.001 0.000 0.207 16 Q C 0.447 176.425 176.000 -0.037 0.000 1.139 16 Q CA 0.277 56.064 55.803 -0.027 0.000 0.661 16 Q CB 0.191 28.915 28.738 -0.024 0.000 4.670 16 Q HN 0.857 nan 8.270 nan 0.000 0.380 17 T N -0.611 113.916 114.554 -0.046 0.000 2.928 17 T HA 0.433 4.783 4.350 -0.001 0.000 0.296 17 T C -1.088 173.565 174.700 -0.080 0.000 1.000 17 T CA -0.847 61.215 62.100 -0.063 0.000 0.989 17 T CB 0.952 69.781 68.868 -0.064 0.000 1.005 17 T HN 0.274 nan 8.240 nan 0.000 0.442 18 L N 3.294 124.451 121.223 -0.110 0.000 2.315 18 L HA 0.610 4.950 4.340 -0.001 0.000 0.283 18 L C 0.346 177.107 176.870 -0.182 0.000 1.089 18 L CA 0.125 54.871 54.840 -0.157 0.000 0.833 18 L CB 0.682 42.606 42.059 -0.226 0.000 1.170 18 L HN 0.932 nan 8.230 nan 0.000 0.442 19 S N 6.248 121.861 115.700 -0.145 0.000 2.525 19 S HA 0.742 5.212 4.470 -0.001 0.000 0.278 19 S C -0.647 173.858 174.600 -0.159 0.000 1.234 19 S CA -0.631 57.493 58.200 -0.127 0.000 1.058 19 S CB 0.361 63.532 63.200 -0.049 0.000 0.983 19 S HN 0.641 nan 8.310 nan 0.000 0.495 20 L N 3.348 124.459 121.223 -0.186 0.000 2.422 20 L HA 0.555 4.894 4.340 -0.001 0.000 0.264 20 L C -0.603 176.320 176.870 0.088 0.000 0.984 20 L CA -0.643 54.098 54.840 -0.165 0.000 0.819 20 L CB 2.767 44.438 42.059 -0.647 0.000 1.330 20 L HN 0.606 nan 8.230 nan 0.000 0.410 21 T N 0.732 115.440 114.554 0.256 0.000 2.881 21 T HA 0.265 4.614 4.350 -0.001 0.000 0.290 21 T C -1.216 173.629 174.700 0.242 0.000 1.000 21 T CA -0.325 61.907 62.100 0.220 0.000 0.978 21 T CB 1.678 70.627 68.868 0.134 0.000 0.997 21 T HN 0.590 nan 8.240 nan 0.000 0.443 22 c N 3.983 122.650 118.600 0.111 0.000 2.271 22 c HA 0.677 5.247 4.570 -0.001 0.000 0.323 22 c C 0.262 174.314 174.090 -0.064 0.000 1.245 22 c CA -0.403 55.900 56.329 -0.044 0.000 1.548 22 c CB -1.121 41.246 42.510 -0.238 0.000 2.214 22 c HN 0.900 nan 8.230 nan 0.000 0.477 23 S N 5.802 121.462 115.700 -0.066 0.000 2.499 23 S HA 0.773 5.243 4.470 -0.001 0.000 0.279 23 S C -0.563 174.025 174.600 -0.021 0.000 1.219 23 S CA -0.354 57.758 58.200 -0.147 0.000 1.062 23 S CB 0.529 63.657 63.200 -0.120 0.000 0.978 23 S HN 0.727 nan 8.310 nan 0.000 0.489 24 F N -0.308 119.536 119.950 -0.178 0.000 2.640 24 F HA 0.926 5.452 4.527 -0.001 0.000 0.324 24 F C -0.246 175.431 175.800 -0.204 0.000 1.077 24 F CA -1.161 56.732 58.000 -0.179 0.000 0.965 24 F CB 1.236 40.098 39.000 -0.230 0.000 1.351 24 F HN 0.510 nan 8.300 nan 0.000 0.487 25 S N -1.056 114.723 115.700 0.131 0.000 2.537 25 S HA 0.697 5.167 4.470 -0.001 0.000 0.270 25 S C -0.191 174.471 174.600 0.103 0.000 1.142 25 S CA -0.277 57.945 58.200 0.036 0.000 0.870 25 S CB 1.172 64.371 63.200 -0.003 0.000 1.112 25 S HN 2.429 nan 8.310 nan 0.000 0.466 26 G N 0.405 109.256 108.800 0.085 0.000 2.231 26 G HA2 0.044 4.004 3.960 -0.001 0.000 0.206 26 G HA3 0.044 4.004 3.960 -0.001 0.000 0.206 26 G C -0.250 174.819 174.900 0.282 0.000 0.996 26 G CA 0.215 45.398 45.100 0.138 0.000 0.645 26 G HN 2.119 nan 8.290 nan 0.000 0.498 27 F N 0.374 120.353 119.950 0.048 0.000 2.652 27 F HA 0.738 5.264 4.527 -0.001 0.000 0.320 27 F C -0.353 175.533 175.800 0.144 0.000 1.115 27 F CA -1.157 56.867 58.000 0.040 0.000 1.053 27 F CB 0.522 39.494 39.000 -0.048 0.000 1.297 27 F HN 0.641 nan 8.300 nan 0.000 0.471 28 S N 3.957 119.721 115.700 0.106 0.000 2.584 28 S HA 0.373 4.843 4.470 -0.001 0.000 0.273 28 S C 0.411 175.129 174.600 0.196 0.000 1.311 28 S CA -0.770 57.482 58.200 0.087 0.000 1.034 28 S CB 1.350 64.601 63.200 0.086 0.000 0.939 28 S HN 0.998 nan 8.310 nan 0.000 0.513 29 L N 3.014 124.367 121.223 0.217 0.000 2.650 29 L HA 0.045 4.385 4.340 -0.001 0.000 0.235 29 L C 2.188 179.239 176.870 0.301 0.000 1.149 29 L CA 0.537 55.549 54.840 0.286 0.000 0.887 29 L CB -0.426 41.810 42.059 0.295 0.000 1.021 29 L HN 0.971 nan 8.230 nan 0.000 0.441 30 S N -1.273 114.575 115.700 0.246 0.000 2.524 30 S HA 0.001 4.470 4.470 -0.001 0.000 0.216 30 S C 0.884 175.640 174.600 0.261 0.000 0.987 30 S CA -0.201 58.158 58.200 0.266 0.000 0.909 30 S CB -0.097 63.214 63.200 0.186 0.000 0.781 30 S HN 0.372 nan 8.310 nan 0.000 0.521 31 T N 2.479 117.144 114.554 0.186 0.000 2.853 31 T HA 0.110 4.460 4.350 -0.001 0.000 0.298 31 T C -0.410 174.225 174.700 -0.107 0.000 0.978 31 T CA -0.159 61.992 62.100 0.083 0.000 1.152 31 T CB -0.077 68.839 68.868 0.081 0.000 0.914 31 T HN 0.336 nan 8.240 nan 0.000 0.539 32 Y N 2.408 122.480 120.300 -0.380 0.000 2.650 32 Y HA 0.310 4.860 4.550 -0.001 0.000 0.331 32 Y C 1.395 176.693 175.900 -1.003 0.000 1.165 32 Y CA 1.340 58.870 58.100 -0.950 0.000 1.473 32 Y CB -0.204 37.984 38.460 -0.453 0.000 1.224 32 Y HN 1.016 nan 8.280 nan 0.000 0.533 33 G N 4.270 111.844 108.800 -2.043 0.000 2.157 33 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.239 33 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.239 33 G C -0.173 174.533 174.900 -0.323 0.000 0.982 33 G CA -0.150 44.319 45.100 -1.051 0.000 0.650 33 G HN 0.474 nan 8.290 nan 0.000 0.527 34 M N 1.061 120.555 119.600 -0.177 0.000 2.235 34 M HA 0.780 5.260 4.480 -0.001 0.000 0.351 34 M C 0.500 177.050 176.300 0.417 0.000 1.178 34 M CA -0.628 54.766 55.300 0.157 0.000 1.143 34 M CB 1.235 33.981 32.600 0.244 0.000 1.530 34 M HN 0.142 nan 8.290 nan 0.000 0.461 35 S N 1.314 116.846 115.700 -0.280 0.000 2.552 35 S HA 0.617 5.086 4.470 -0.001 0.000 0.272 35 S C -2.203 172.319 174.600 -0.131 0.000 1.150 35 S CA -0.720 57.486 58.200 0.011 0.000 0.849 35 S CB 0.971 64.356 63.200 0.308 0.000 1.113 35 S HN 0.598 nan 8.310 nan 0.000 0.458 36 W N 2.988 124.233 121.300 -0.092 0.000 2.538 36 W HA 0.651 5.310 4.660 -0.000 0.000 0.322 36 W C -0.784 175.704 176.519 -0.052 0.000 1.028 36 W CA -0.409 56.891 57.345 -0.075 0.000 1.228 36 W CB 0.975 30.413 29.460 -0.037 0.000 1.356 36 W HN 0.311 nan 8.180 nan 0.000 0.452 37 I N 3.649 124.366 120.570 0.245 0.000 2.603 37 I HA 0.503 4.673 4.170 -0.001 0.000 0.300 37 I C -0.127 176.160 176.117 0.283 0.000 1.017 37 I CA -1.415 60.045 61.300 0.267 0.000 1.098 37 I CB 1.809 39.951 38.000 0.237 0.000 1.279 37 I HN 0.392 nan 8.210 nan 0.000 0.437 38 R N 4.437 125.044 120.500 0.177 0.000 2.476 38 R HA 0.404 4.744 4.340 -0.001 0.000 0.305 38 R C -1.185 175.120 176.300 0.009 0.000 0.965 38 R CA -0.494 55.556 56.100 -0.082 0.000 0.867 38 R CB 1.811 31.981 30.300 -0.217 0.000 1.176 38 R HN 0.785 nan 8.270 nan 0.000 0.447 39 Q N 6.028 125.826 119.800 -0.003 0.000 2.333 39 Q HA 0.412 4.752 4.340 -0.001 0.000 0.268 39 Q C -2.360 173.633 176.000 -0.011 0.000 1.007 39 Q CA -2.131 53.717 55.803 0.074 0.000 0.810 39 Q CB 2.214 31.095 28.738 0.238 0.000 1.264 39 Q HN 0.384 nan 8.270 nan 0.000 0.452 40 P HA -0.084 nan 4.420 nan 0.000 0.278 40 P C -0.965 176.358 177.300 0.039 0.000 1.270 40 P CA -0.138 62.975 63.100 0.022 0.000 0.800 40 P CB 0.485 32.206 31.700 0.036 0.000 1.142 41 S N -0.198 115.531 115.700 0.048 0.000 2.439 41 S HA 0.433 4.902 4.470 -0.001 0.000 0.282 41 S C 0.740 175.371 174.600 0.052 0.000 1.170 41 S CA 0.244 58.475 58.200 0.052 0.000 1.054 41 S CB -1.527 61.709 63.200 0.060 0.000 0.956 41 S HN 0.823 nan 8.310 nan 0.000 0.490 42 G N 4.105 112.936 108.800 0.052 0.000 2.393 42 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.299 42 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.299 42 G C -0.116 174.811 174.900 0.045 0.000 0.990 42 G CA 0.826 45.954 45.100 0.047 0.000 1.118 42 G HN 0.716 nan 8.290 nan 0.000 0.513 43 K N -0.668 119.762 120.400 0.050 0.000 2.469 43 K HA 0.689 5.008 4.320 -0.001 0.000 0.268 43 K C 1.060 177.695 176.600 0.058 0.000 1.027 43 K CA -0.103 56.213 56.287 0.049 0.000 0.893 43 K CB 1.202 33.731 32.500 0.048 0.000 1.460 43 K HN 0.421 nan 8.250 nan 0.000 0.449 44 G N 0.688 109.523 108.800 0.059 0.000 2.583 44 G HA2 0.231 4.191 3.960 -0.001 0.000 0.275 44 G HA3 0.231 4.191 3.960 -0.001 0.000 0.275 44 G C -0.497 174.462 174.900 0.099 0.000 1.342 44 G CA -0.529 44.612 45.100 0.069 0.000 1.030 44 G HN 0.255 nan 8.290 nan 0.000 0.520 45 L N 0.056 121.350 121.223 0.118 0.000 2.334 45 L HA 0.444 4.784 4.340 -0.001 0.000 0.277 45 L C 0.281 177.260 176.870 0.181 0.000 1.075 45 L CA -0.226 54.719 54.840 0.175 0.000 0.804 45 L CB 1.249 43.438 42.059 0.217 0.000 1.174 45 L HN 0.731 nan 8.230 nan 0.000 0.438 46 E N 2.742 123.062 120.200 0.201 0.000 2.216 46 E HA 0.151 4.501 4.350 -0.001 0.000 0.260 46 E C -1.363 175.422 176.600 0.308 0.000 0.880 46 E CA -0.735 55.794 56.400 0.215 0.000 0.765 46 E CB 1.137 30.925 29.700 0.146 0.000 1.174 46 E HN 0.493 nan 8.360 nan 0.000 0.417 47 W N 6.469 127.858 121.300 0.149 0.000 2.216 47 W HA 0.215 4.875 4.660 -0.001 0.000 0.326 47 W C -0.521 176.098 176.519 0.167 0.000 1.319 47 W CA -0.123 57.324 57.345 0.170 0.000 1.213 47 W CB 0.617 30.175 29.460 0.163 0.000 1.171 47 W HN 0.676 nan 8.180 nan 0.000 0.557 48 L N 4.226 125.241 121.223 -0.347 0.000 2.488 48 L HA 0.534 4.873 4.340 -0.001 0.000 0.186 48 L C 0.882 177.160 176.870 -0.987 0.000 1.124 48 L CA 0.318 54.889 54.840 -0.448 0.000 0.838 48 L CB -0.739 41.239 42.059 -0.135 0.000 1.107 48 L HN 0.530 nan 8.230 nan 0.000 0.494 49 A N -1.632 120.606 122.820 -0.970 0.000 2.609 49 A HA 0.644 4.964 4.320 -0.001 0.000 0.291 49 A C -1.909 175.527 177.584 -0.248 0.000 1.096 49 A CA -0.297 51.285 52.037 -0.758 0.000 0.684 49 A CB 1.299 20.166 19.000 -0.221 0.000 1.282 49 A HN 0.301 nan 8.150 nan 0.000 0.412 50 H N -0.422 118.622 119.070 -0.043 0.000 2.771 50 H HA 0.739 5.295 4.556 -0.001 0.000 0.361 50 H C -1.609 173.672 175.328 -0.078 0.000 1.108 50 H CA -0.336 55.764 56.048 0.087 0.000 1.201 50 H CB 1.287 31.223 29.762 0.289 0.000 1.681 50 H HN 0.716 nan 8.280 nan 0.000 0.534 51 I N 5.145 125.393 120.570 -0.536 0.000 2.530 51 I HA 0.377 4.547 4.170 -0.001 0.000 0.297 51 I C -1.190 174.713 176.117 -0.356 0.000 1.011 51 I CA -0.677 60.458 61.300 -0.274 0.000 1.107 51 I CB 0.727 38.657 38.000 -0.116 0.000 1.285 51 I HN 0.493 nan 8.210 nan 0.000 0.436 52 F N 4.942 124.869 119.950 -0.039 0.000 2.483 52 F HA 0.253 4.779 4.527 -0.001 0.000 0.329 52 F C 0.582 176.323 175.800 -0.099 0.000 1.064 52 F CA -0.368 57.630 58.000 -0.004 0.000 0.986 52 F CB 0.971 39.831 39.000 -0.233 0.000 1.218 52 F HN 0.681 nan 8.300 nan 0.000 0.484 53 W N 0.934 122.361 121.300 0.211 0.000 2.290 53 W HA -0.283 4.377 4.660 -0.001 0.000 0.311 53 W C 1.343 177.929 176.519 0.113 0.000 1.238 53 W CA 1.688 59.114 57.345 0.136 0.000 1.255 53 W CB -0.865 28.663 29.460 0.114 0.000 1.145 53 W HN 0.499 nan 8.180 nan 0.000 0.506 54 D N 0.105 119.936 120.400 -0.949 0.000 2.344 54 D HA 0.129 4.769 4.640 -0.001 0.000 0.242 54 D C 1.739 177.865 176.300 -0.291 0.000 1.159 54 D CA 0.510 54.134 54.000 -0.627 0.000 0.859 54 D CB -0.714 39.529 40.800 -0.929 0.000 0.925 54 D HN 0.521 nan 8.370 nan 0.000 0.510 55 G N 1.316 110.016 108.800 -0.167 0.000 2.168 55 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.257 55 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.257 55 G C -0.232 174.633 174.900 -0.058 0.000 0.997 55 G CA 0.360 45.421 45.100 -0.064 0.000 0.708 55 G HN 0.731 nan 8.290 nan 0.000 0.520 56 D N -0.008 120.349 120.400 -0.072 0.000 2.193 56 D HA 0.610 5.250 4.640 -0.001 0.000 0.244 56 D C 0.274 176.651 176.300 0.128 0.000 1.064 56 D CA -0.584 53.416 54.000 -0.001 0.000 0.845 56 D CB 1.128 41.877 40.800 -0.085 0.000 1.148 56 D HN 0.053 nan 8.370 nan 0.000 0.464 57 K N 2.172 122.583 120.400 0.019 0.000 2.098 57 K HA 0.591 4.911 4.320 -0.001 0.000 0.261 57 K C -0.004 176.524 176.600 -0.120 0.000 0.987 57 K CA -0.652 55.555 56.287 -0.133 0.000 0.916 57 K CB 1.121 33.404 32.500 -0.362 0.000 1.039 57 K HN 0.267 nan 8.250 nan 0.000 0.455 58 R N 1.846 122.220 120.500 -0.211 0.000 2.574 58 R HA 0.402 4.741 4.340 -0.001 0.000 0.288 58 R C -1.237 175.023 176.300 -0.067 0.000 1.004 58 R CA -0.770 55.376 56.100 0.075 0.000 0.895 58 R CB 1.182 31.756 30.300 0.455 0.000 1.191 58 R HN 0.564 nan 8.270 nan 0.000 0.444 59 Y N 0.312 120.728 120.300 0.195 0.000 2.477 59 Y HA 0.266 4.816 4.550 -0.000 0.000 0.347 59 Y C 0.667 176.596 175.900 0.048 0.000 0.981 59 Y CA -1.058 57.035 58.100 -0.011 0.000 1.033 59 Y CB 1.657 40.124 38.460 0.011 0.000 1.245 59 Y HN 0.436 nan 8.280 nan 0.000 0.455 60 N N 5.646 124.368 118.700 0.036 0.000 2.417 60 N HA -0.005 4.734 4.740 -0.001 0.000 0.272 60 N C -1.841 173.778 175.510 0.182 0.000 1.304 60 N CA -0.690 52.480 53.050 0.199 0.000 0.906 60 N CB 1.016 39.557 38.487 0.090 0.000 1.135 60 N HN 0.392 nan 8.380 nan 0.000 0.483 61 P HA 0.002 nan 4.420 nan 0.000 0.237 61 P C 0.357 177.707 177.300 0.083 0.000 1.178 61 P CA 0.585 63.765 63.100 0.133 0.000 0.766 61 P CB 0.407 32.190 31.700 0.138 0.000 0.876 62 S N -0.803 114.948 115.700 0.085 0.000 2.517 62 S HA 0.175 4.645 4.470 -0.001 0.000 0.214 62 S C 1.424 176.046 174.600 0.037 0.000 0.991 62 S CA 0.022 58.257 58.200 0.057 0.000 0.906 62 S CB -0.010 63.231 63.200 0.068 0.000 0.789 62 S HN 0.095 nan 8.310 nan 0.000 0.513 63 L N 1.200 122.443 121.223 0.035 0.000 2.731 63 L HA 0.324 4.664 4.340 -0.001 0.000 0.240 63 L C 1.905 178.744 176.870 -0.053 0.000 1.120 63 L CA 0.514 55.353 54.840 -0.002 0.000 0.913 63 L CB -0.388 41.675 42.059 0.006 0.000 1.213 63 L HN 0.245 nan 8.230 nan 0.000 0.515 64 K N 0.617 120.990 120.400 -0.046 0.000 2.218 64 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 64 K C 1.913 178.370 176.600 -0.239 0.000 1.046 64 K CA 1.857 58.058 56.287 -0.143 0.000 0.933 64 K CB 0.348 32.830 32.500 -0.029 0.000 0.728 64 K HN 0.312 nan 8.250 nan 0.000 0.454 65 S N 1.156 116.775 115.700 -0.134 0.000 2.354 65 S HA -0.161 4.309 4.470 -0.001 0.000 0.219 65 S C 1.839 176.350 174.600 -0.149 0.000 1.035 65 S CA 1.305 59.432 58.200 -0.121 0.000 1.037 65 S CB -0.453 62.707 63.200 -0.067 0.000 0.956 65 S HN 0.426 nan 8.310 nan 0.000 0.428 66 R N 0.878 121.303 120.500 -0.124 0.000 2.275 66 R HA 0.289 4.628 4.340 -0.001 0.000 0.199 66 R C 0.137 176.349 176.300 -0.146 0.000 0.989 66 R CA 0.169 56.200 56.100 -0.114 0.000 1.016 66 R CB -0.423 29.832 30.300 -0.074 0.000 0.918 66 R HN 0.371 nan 8.270 nan 0.000 0.473 67 L N 0.497 121.597 121.223 -0.205 0.000 2.399 67 L HA 0.397 4.737 4.340 -0.001 0.000 0.265 67 L C -0.157 176.554 176.870 -0.266 0.000 1.089 67 L CA -0.594 54.130 54.840 -0.193 0.000 0.802 67 L CB 0.905 42.899 42.059 -0.109 0.000 1.180 67 L HN -0.143 nan 8.230 nan 0.000 0.454 68 K N 2.518 122.901 120.400 -0.027 0.000 2.606 68 K HA 0.492 4.812 4.320 -0.001 0.000 0.259 68 K C -1.448 175.270 176.600 0.197 0.000 1.001 68 K CA -0.294 56.078 56.287 0.142 0.000 0.881 68 K CB 1.891 34.405 32.500 0.023 0.000 1.288 68 K HN 0.429 nan 8.250 nan 0.000 0.452 69 I N 0.501 121.245 120.570 0.290 0.000 2.676 69 I HA 0.629 4.799 4.170 -0.001 0.000 0.309 69 I C 0.191 176.402 176.117 0.157 0.000 0.990 69 I CA -0.720 60.668 61.300 0.146 0.000 1.168 69 I CB 1.851 39.882 38.000 0.051 0.000 1.343 69 I HN 0.611 nan 8.210 nan 0.000 0.482 70 S N 2.047 117.879 115.700 0.220 0.000 2.611 70 S HA 0.646 5.116 4.470 -0.001 0.000 0.268 70 S C -1.329 173.496 174.600 0.375 0.000 1.156 70 S CA -1.164 57.185 58.200 0.247 0.000 0.817 70 S CB 2.000 65.321 63.200 0.201 0.000 1.122 70 S HN 0.828 nan 8.310 nan 0.000 0.466 71 K N -0.208 120.384 120.400 0.320 0.000 2.477 71 K HA 0.684 5.004 4.320 -0.001 0.000 0.255 71 K C -1.969 174.849 176.600 0.364 0.000 0.952 71 K CA -0.752 55.737 56.287 0.337 0.000 0.826 71 K CB 2.004 34.622 32.500 0.197 0.000 1.331 71 K HN 0.451 nan 8.250 nan 0.000 0.437 72 D N 2.098 122.727 120.400 0.381 0.000 2.434 72 D HA 0.065 4.704 4.640 -0.001 0.000 0.275 72 D C 0.632 176.998 176.300 0.110 0.000 1.172 72 D CA -0.221 53.935 54.000 0.260 0.000 0.916 72 D CB 1.441 42.464 40.800 0.372 0.000 1.041 72 D HN 0.732 nan 8.370 nan 0.000 0.501 73 T N 0.197 114.816 114.554 0.109 0.000 2.803 73 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 73 T C 1.499 176.216 174.700 0.029 0.000 1.052 73 T CA 2.022 64.175 62.100 0.088 0.000 1.136 73 T CB 0.107 69.046 68.868 0.118 0.000 0.864 73 T HN 0.254 nan 8.240 nan 0.000 0.467 74 S N -0.070 115.641 115.700 0.019 0.000 2.603 74 S HA 0.199 4.668 4.470 -0.001 0.000 0.220 74 S C 1.205 175.775 174.600 -0.050 0.000 0.967 74 S CA -0.019 58.176 58.200 -0.008 0.000 0.920 74 S CB -0.331 62.874 63.200 0.009 0.000 0.773 74 S HN 0.692 nan 8.310 nan 0.000 0.529 75 N N 1.349 120.000 118.700 -0.081 0.000 2.241 75 N HA 0.163 4.902 4.740 -0.001 0.000 0.238 75 N C -1.014 174.304 175.510 -0.320 0.000 1.244 75 N CA -0.309 52.660 53.050 -0.136 0.000 0.880 75 N CB 0.280 38.736 38.487 -0.052 0.000 1.179 75 N HN 0.110 nan 8.380 nan 0.000 0.513 76 N N 1.609 120.017 118.700 -0.486 0.000 2.714 76 N HA -0.199 4.541 4.740 -0.001 0.000 0.252 76 N C -0.807 173.832 175.510 -1.451 0.000 1.014 76 N CA 1.188 53.489 53.050 -1.248 0.000 0.735 76 N CB -0.973 36.839 38.487 -1.126 0.000 0.924 76 N HN 0.507 nan 8.380 nan 0.000 0.540 77 Q N -0.648 118.719 119.800 -0.722 0.000 2.347 77 Q HA 0.713 5.053 4.340 -0.001 0.000 0.271 77 Q C -1.024 174.713 176.000 -0.439 0.000 1.064 77 Q CA -0.602 54.846 55.803 -0.591 0.000 0.800 77 Q CB 2.513 30.890 28.738 -0.600 0.000 1.304 77 Q HN 0.111 nan 8.270 nan 0.000 0.438 78 V N 4.102 123.781 119.914 -0.392 0.000 2.604 78 V HA 0.648 4.767 4.120 -0.001 0.000 0.305 78 V C -1.116 174.763 176.094 -0.358 0.000 1.043 78 V CA -0.590 61.592 62.300 -0.197 0.000 0.888 78 V CB 1.217 33.100 31.823 0.100 0.000 0.995 78 V HN 0.637 nan 8.190 nan 0.000 0.429 79 F N 4.282 124.374 119.950 0.238 0.000 2.579 79 F HA 0.832 5.358 4.527 -0.001 0.000 0.324 79 F C -0.409 175.407 175.800 0.026 0.000 1.058 79 F CA -1.107 56.985 58.000 0.153 0.000 0.944 79 F CB 1.741 40.770 39.000 0.048 0.000 1.245 79 F HN 0.298 nan 8.300 nan 0.000 0.477 80 L N 2.027 123.227 121.223 -0.038 0.000 2.408 80 L HA 0.613 4.953 4.340 -0.001 0.000 0.268 80 L C -1.286 175.441 176.870 -0.239 0.000 0.986 80 L CA -0.483 54.166 54.840 -0.318 0.000 0.820 80 L CB 1.888 43.340 42.059 -1.011 0.000 1.303 80 L HN 0.587 nan 8.230 nan 0.000 0.411 81 K N 3.764 124.066 120.400 -0.163 0.000 2.340 81 K HA 0.907 5.227 4.320 -0.001 0.000 0.244 81 K C -1.637 174.867 176.600 -0.162 0.000 0.973 81 K CA -1.005 55.189 56.287 -0.155 0.000 0.828 81 K CB 2.919 35.360 32.500 -0.098 0.000 1.226 81 K HN 0.467 nan 8.250 nan 0.000 0.437 82 V N -1.238 118.663 119.914 -0.023 0.000 2.770 82 V HA 0.202 4.322 4.120 -0.001 0.000 0.280 82 V C -1.117 174.980 176.094 0.004 0.000 1.189 82 V CA -1.113 61.182 62.300 -0.008 0.000 0.932 82 V CB 1.329 33.147 31.823 -0.009 0.000 1.065 82 V HN 0.717 nan 8.190 nan 0.000 0.462 83 D N 2.602 123.009 120.400 0.012 0.000 2.358 83 D HA 0.345 4.985 4.640 -0.001 0.000 0.244 83 D C 1.296 177.614 176.300 0.030 0.000 1.163 83 D CA 0.600 54.610 54.000 0.016 0.000 0.945 83 D CB 2.350 43.160 40.800 0.017 0.000 1.152 83 D HN 0.689 nan 8.370 nan 0.000 0.451 84 T N 0.544 115.116 114.554 0.029 0.000 2.962 84 T HA 0.010 4.360 4.350 -0.001 0.000 0.270 84 T C 0.860 175.591 174.700 0.051 0.000 1.088 84 T CA 1.017 63.142 62.100 0.042 0.000 1.127 84 T CB -0.189 68.698 68.868 0.031 0.000 0.883 84 T HN 0.406 nan 8.240 nan 0.000 0.493 85 A N 0.805 123.652 122.820 0.044 0.000 3.202 85 A HA 0.348 4.668 4.320 -0.001 0.000 0.258 85 A C 0.539 178.158 177.584 0.058 0.000 1.572 85 A CA -0.205 51.861 52.037 0.048 0.000 1.241 85 A CB -0.221 18.802 19.000 0.038 0.000 1.127 85 A HN 0.426 nan 8.150 nan 0.000 0.648 86 D N -0.942 119.504 120.400 0.076 0.000 2.475 86 D HA 0.010 4.650 4.640 -0.001 0.000 0.306 86 D C -0.313 176.079 176.300 0.154 0.000 1.304 86 D CA 0.194 54.260 54.000 0.110 0.000 0.862 86 D CB 0.510 41.367 40.800 0.096 0.000 1.306 86 D HN 0.307 nan 8.370 nan 0.000 0.494 87 T N 1.713 116.340 114.554 0.123 0.000 2.867 87 T HA 0.493 4.843 4.350 -0.001 0.000 0.297 87 T C 0.245 175.015 174.700 0.115 0.000 0.989 87 T CA 0.369 62.552 62.100 0.138 0.000 1.159 87 T CB 1.268 70.207 68.868 0.118 0.000 0.928 87 T HN 0.239 nan 8.240 nan 0.000 0.538 88 A N 3.387 126.288 122.820 0.135 0.000 2.552 88 A HA 0.746 5.065 4.320 -0.001 0.000 0.308 88 A C -0.810 176.740 177.584 -0.057 0.000 1.114 88 A CA -0.964 51.061 52.037 -0.020 0.000 0.610 88 A CB 0.841 19.729 19.000 -0.186 0.000 1.402 88 A HN 0.580 nan 8.150 nan 0.000 0.563 89 T N 0.684 115.080 114.554 -0.264 0.000 2.824 89 T HA 0.633 4.982 4.350 -0.001 0.000 0.282 89 T C -1.679 172.734 174.700 -0.478 0.000 0.993 89 T CA 0.093 62.050 62.100 -0.239 0.000 0.967 89 T CB 0.694 69.409 68.868 -0.254 0.000 0.960 89 T HN 0.371 nan 8.240 nan 0.000 0.441 90 Y N 1.768 122.000 120.300 -0.114 0.000 2.331 90 Y HA 0.513 5.063 4.550 -0.001 0.000 0.338 90 Y C -0.458 175.434 175.900 -0.013 0.000 0.976 90 Y CA -1.023 57.135 58.100 0.096 0.000 1.137 90 Y CB 0.837 39.465 38.460 0.279 0.000 1.172 90 Y HN 0.570 nan 8.280 nan 0.000 0.478 91 Y N 2.111 122.581 120.300 0.282 0.000 2.342 91 Y HA 0.524 5.073 4.550 -0.001 0.000 0.334 91 Y C 0.173 175.902 175.900 -0.285 0.000 1.067 91 Y CA -1.432 56.705 58.100 0.061 0.000 1.128 91 Y CB 1.177 39.720 38.460 0.140 0.000 1.200 91 Y HN 0.660 nan 8.280 nan 0.000 0.464 92 c N 1.602 119.947 118.600 -0.425 0.000 2.411 92 c HA 0.946 5.516 4.570 -0.001 0.000 0.330 92 c C -0.426 173.319 174.090 -0.575 0.000 1.224 92 c CA -1.234 54.623 56.329 -0.788 0.000 1.770 92 c CB 0.229 42.041 42.510 -1.162 0.000 2.297 92 c HN 0.554 nan 8.230 nan 0.000 0.507 93 V N 3.264 122.745 119.914 -0.722 0.000 2.540 93 V HA 0.511 4.631 4.120 -0.001 0.000 0.302 93 V C 0.021 175.753 176.094 -0.603 0.000 1.035 93 V CA -0.290 61.490 62.300 -0.867 0.000 0.873 93 V CB 1.516 32.377 31.823 -1.602 0.000 0.992 93 V HN 1.076 nan 8.190 nan 0.000 0.428 94 Q N 2.012 121.547 119.800 -0.441 0.000 2.317 94 Q HA 0.500 4.840 4.340 -0.001 0.000 0.229 94 Q C 0.060 175.866 176.000 -0.323 0.000 0.984 94 Q CA -0.487 55.048 55.803 -0.447 0.000 0.911 94 Q CB 1.074 29.420 28.738 -0.654 0.000 1.217 94 Q HN 0.722 nan 8.270 nan 0.000 0.501 95 E N -0.199 119.868 120.200 -0.221 0.000 2.467 95 E HA 0.199 4.548 4.350 -0.001 0.000 0.264 95 E C 0.566 177.181 176.600 0.024 0.000 1.020 95 E CA 1.868 58.271 56.400 0.005 0.000 0.945 95 E CB -0.099 29.615 29.700 0.022 0.000 0.942 95 E HN 0.842 nan 8.360 nan 0.000 0.449 96 G N 1.948 110.854 108.800 0.177 0.000 2.254 96 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.225 96 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.225 96 G C -0.257 174.806 174.900 0.272 0.000 1.003 96 G CA -0.233 44.954 45.100 0.144 0.000 0.622 96 G HN 0.668 nan 8.290 nan 0.000 0.507 102 Y N 2.206 122.577 120.300 0.118 0.000 2.600 102 Y HA 0.220 4.769 4.550 -0.001 0.000 0.351 102 Y C -0.703 175.270 175.900 0.122 0.000 1.042 102 Y CA -0.148 58.002 58.100 0.083 0.000 1.333 102 Y CB -0.025 38.417 38.460 -0.030 0.000 1.172 102 Y HN 0.023 nan 8.280 nan 0.000 0.517 103 W N 1.669 122.958 121.300 -0.017 0.000 2.520 103 W HA 0.606 5.265 4.660 -0.001 0.000 0.323 103 W C 0.463 176.998 176.519 0.028 0.000 1.062 103 W CA -1.358 55.953 57.345 -0.056 0.000 1.215 103 W CB 1.577 30.945 29.460 -0.153 0.000 1.340 103 W HN 0.573 nan 8.180 nan 0.000 0.516 104 G N 1.752 110.687 108.800 0.226 0.000 2.432 104 G HA2 0.117 4.076 3.960 -0.001 0.000 0.257 104 G HA3 0.117 4.076 3.960 -0.001 0.000 0.257 104 G C 0.528 175.633 174.900 0.342 0.000 1.238 104 G CA -0.306 44.914 45.100 0.199 0.000 0.838 104 G HN 0.554 nan 8.290 nan 0.000 0.547 105 Q N 0.649 120.606 119.800 0.261 0.000 2.242 105 Q HA 0.047 4.387 4.340 -0.001 0.000 0.211 105 Q C 1.487 177.670 176.000 0.305 0.000 0.992 105 Q CA 1.837 57.812 55.803 0.286 0.000 0.889 105 Q CB -0.419 28.412 28.738 0.156 0.000 0.913 105 Q HN 1.556 nan 8.270 nan 0.000 0.422 106 G N -0.768 108.110 108.800 0.131 0.000 2.895 106 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.686 106 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.686 106 G C -0.386 174.451 174.900 -0.105 0.000 1.108 106 G CA -0.232 44.725 45.100 -0.238 0.000 0.761 106 G HN 0.481 nan 8.290 nan 0.000 0.611 107 T N -0.867 113.676 114.554 -0.018 0.000 2.855 107 T HA 0.771 5.120 4.350 -0.001 0.000 0.281 107 T C 0.509 175.265 174.700 0.094 0.000 1.007 107 T CA 0.256 62.387 62.100 0.051 0.000 1.009 107 T CB 1.936 70.861 68.868 0.094 0.000 0.983 107 T HN 1.900 nan 8.240 nan 0.000 0.455 108 S N 1.708 117.447 115.700 0.065 0.000 2.548 108 S HA 0.522 4.992 4.470 -0.001 0.000 0.277 108 S C -0.451 174.219 174.600 0.117 0.000 1.315 108 S CA -0.543 57.710 58.200 0.088 0.000 1.050 108 S CB 0.025 63.249 63.200 0.040 0.000 0.918 108 S HN 0.707 nan 8.310 nan 0.000 0.497 109 V N 4.190 124.208 119.914 0.173 0.000 2.638 109 V HA 0.603 4.723 4.120 -0.001 0.000 0.306 109 V C 0.042 176.225 176.094 0.149 0.000 1.052 109 V CA -0.635 61.748 62.300 0.139 0.000 0.885 109 V CB 2.095 33.984 31.823 0.109 0.000 0.999 109 V HN 0.991 nan 8.190 nan 0.000 0.424 110 T N 4.019 118.654 114.554 0.134 0.000 2.812 110 T HA 0.603 4.952 4.350 -0.001 0.000 0.282 110 T C -0.943 173.867 174.700 0.183 0.000 0.990 110 T CA -0.456 61.742 62.100 0.164 0.000 0.960 110 T CB 1.472 70.436 68.868 0.160 0.000 0.948 110 T HN 0.327 nan 8.240 nan 0.000 0.438 111 V N 4.953 124.959 119.914 0.153 0.000 2.217 111 V HA 0.487 4.606 4.120 -0.001 0.000 0.264 111 V C 0.298 176.454 176.094 0.104 0.000 1.107 111 V CA -0.492 61.874 62.300 0.111 0.000 0.913 111 V CB 0.403 32.272 31.823 0.077 0.000 1.153 111 V HN 0.953 nan 8.190 nan 0.000 0.469 112 S N 2.223 118.001 115.700 0.130 0.000 2.552 112 S HA 0.336 4.805 4.470 -0.001 0.000 0.314 112 S C 0.600 175.163 174.600 -0.062 0.000 1.099 112 S CA -0.607 57.633 58.200 0.065 0.000 1.070 112 S CB 1.326 64.649 63.200 0.204 0.000 0.998 112 S HN 0.728 nan 8.310 nan 0.000 0.474 113 S N 3.254 118.906 115.700 -0.081 0.000 4.085 113 S HA 0.602 5.072 4.470 -0.001 0.000 0.189 113 S C 0.162 174.654 174.600 -0.180 0.000 1.392 113 S CA -0.429 57.708 58.200 -0.104 0.000 0.972 113 S CB -0.528 62.631 63.200 -0.068 0.000 1.482 113 S HN 0.884 nan 8.310 nan 0.000 0.446 114 A N 1.762 124.395 122.820 -0.311 0.000 2.609 114 A HA 0.769 5.088 4.320 -0.001 0.000 0.291 114 A C -0.624 176.656 177.584 -0.506 0.000 1.096 114 A CA -1.276 50.503 52.037 -0.430 0.000 0.684 114 A CB 1.335 19.969 19.000 -0.610 0.000 1.282 114 A HN 0.593 nan 8.150 nan 0.000 0.412 115 K N -0.373 119.817 120.400 -0.349 0.000 2.258 115 K HA 0.690 5.009 4.320 -0.001 0.000 0.236 115 K C -0.714 175.853 176.600 -0.054 0.000 1.008 115 K CA -0.437 55.745 56.287 -0.175 0.000 0.869 115 K CB 1.147 33.602 32.500 -0.075 0.000 1.171 115 K HN 0.365 nan 8.250 nan 0.000 0.447 116 T N 2.410 117.039 114.554 0.124 0.000 2.734 116 T HA 0.011 4.361 4.350 -0.001 0.000 0.269 116 T C -0.573 174.253 174.700 0.210 0.000 0.964 116 T CA 0.306 62.567 62.100 0.269 0.000 1.226 116 T CB -0.605 68.402 68.868 0.232 0.000 0.910 116 T HN 0.487 nan 8.240 nan 0.000 0.534 117 T N 3.807 118.506 114.554 0.242 0.000 2.744 117 T HA 0.544 4.893 4.350 -0.001 0.000 0.291 117 T C 0.571 175.383 174.700 0.186 0.000 0.957 117 T CA -0.741 61.461 62.100 0.170 0.000 1.002 117 T CB 1.051 69.995 68.868 0.127 0.000 0.919 117 T HN 0.654 nan 8.240 nan 0.000 0.468 118 A N 5.787 128.697 122.820 0.150 0.000 2.354 118 A HA 0.642 4.962 4.320 -0.001 0.000 0.269 118 A C -1.966 175.622 177.584 0.008 0.000 1.109 118 A CA -1.437 50.666 52.037 0.110 0.000 0.800 118 A CB -0.059 19.035 19.000 0.157 0.000 1.045 118 A HN 0.581 nan 8.150 nan 0.000 0.489 119 P HA 0.251 nan 4.420 nan 0.000 0.281 119 P C -0.467 176.758 177.300 -0.125 0.000 1.249 119 P CA -0.299 62.758 63.100 -0.071 0.000 0.810 119 P CB 1.227 32.846 31.700 -0.136 0.000 1.008 120 S N 0.809 116.398 115.700 -0.184 0.000 2.465 120 S HA 0.219 4.689 4.470 -0.001 0.000 0.279 120 S C 0.226 174.463 174.600 -0.604 0.000 1.201 120 S CA -0.506 57.449 58.200 -0.407 0.000 1.053 120 S CB 0.095 62.973 63.200 -0.536 0.000 0.953 120 S HN 0.203 nan 8.310 nan 0.000 0.488 121 V N 6.288 125.922 119.914 -0.467 0.000 2.247 121 V HA 0.235 4.354 4.120 -0.001 0.000 0.262 121 V C -0.985 174.948 176.094 -0.268 0.000 1.096 121 V CA -0.609 61.491 62.300 -0.333 0.000 0.895 121 V CB -0.974 30.731 31.823 -0.197 0.000 1.141 121 V HN 0.695 nan 8.190 nan 0.000 0.478 122 Y N 5.716 126.025 120.300 0.015 0.000 2.304 122 Y HA 0.423 4.973 4.550 -0.001 0.000 0.328 122 Y C -1.692 174.228 175.900 0.033 0.000 1.123 122 Y CA -3.311 54.804 58.100 0.025 0.000 1.218 122 Y CB 0.385 38.865 38.460 0.033 0.000 1.207 122 Y HN 0.358 nan 8.280 nan 0.000 0.495 123 P HA 0.214 nan 4.420 nan 0.000 0.275 123 P C -0.982 176.405 177.300 0.146 0.000 1.228 123 P CA -0.107 63.085 63.100 0.152 0.000 0.786 123 P CB 1.379 33.158 31.700 0.132 0.000 0.927 124 L N 1.955 123.259 121.223 0.134 0.000 2.388 124 L HA 0.613 4.953 4.340 -0.001 0.000 0.267 124 L C 0.175 177.069 176.870 0.041 0.000 0.995 124 L CA -0.637 54.260 54.840 0.094 0.000 0.864 124 L CB 1.566 43.683 42.059 0.097 0.000 1.216 124 L HN 0.390 nan 8.230 nan 0.000 0.430 125 A N 3.981 126.835 122.820 0.057 0.000 2.350 125 A HA 0.977 5.296 4.320 -0.001 0.000 0.318 125 A C -2.515 175.120 177.584 0.085 0.000 1.132 125 A CA -1.408 50.656 52.037 0.045 0.000 0.811 125 A CB 0.786 19.916 19.000 0.216 0.000 1.313 125 A HN 0.456 nan 8.150 nan 0.000 0.454 126 P HA 0.273 nan 4.420 nan 0.000 0.270 126 P C 0.243 177.614 177.300 0.118 0.000 1.223 126 P CA -0.282 62.882 63.100 0.106 0.000 0.785 126 P CB 0.713 32.485 31.700 0.120 0.000 0.923 127 V N 0.406 120.368 119.914 0.080 0.000 3.596 127 V HA 0.100 4.220 4.120 -0.001 0.000 0.289 127 V C -0.016 176.113 176.094 0.058 0.000 1.336 127 V CA 0.395 62.737 62.300 0.069 0.000 1.137 127 V CB -0.610 31.241 31.823 0.046 0.000 0.966 127 V HN 0.803 nan 8.190 nan 0.000 0.428 128 C N -0.153 119.187 119.300 0.067 0.000 3.330 128 C HA 0.368 4.828 4.460 -0.001 0.000 0.359 128 C C 0.289 175.306 174.990 0.045 0.000 0.884 128 C CA -0.543 58.510 59.018 0.058 0.000 3.620 128 C CB -1.353 26.410 27.740 0.038 0.000 1.469 128 C HN 0.807 nan 8.230 nan 0.000 0.579 129 G N 2.841 111.674 108.800 0.055 0.000 2.489 129 G HA2 0.640 4.600 3.960 -0.001 0.000 0.291 129 G HA3 0.640 4.600 3.960 -0.001 0.000 0.291 129 G C -1.877 173.057 174.900 0.056 0.000 1.487 129 G CA 0.432 45.559 45.100 0.045 0.000 0.795 129 G HN 0.802 nan 8.290 nan 0.000 0.513 134 T N -0.942 113.619 114.554 0.012 0.000 0.541 134 T HA 0.036 4.385 4.350 -0.001 0.000 0.774 134 T C 0.575 175.282 174.700 0.011 0.000 0.992 134 T CA 0.965 63.072 62.100 0.011 0.000 4.077 134 T CB -1.639 67.233 68.868 0.007 0.000 2.303 134 T HN 2.127 nan 8.240 nan 0.000 0.398 135 G N 0.518 109.324 108.800 0.009 0.000 2.915 135 G HA2 0.471 4.431 3.960 -0.001 0.000 0.298 135 G HA3 0.471 4.431 3.960 -0.001 0.000 0.298 135 G C 0.583 175.490 174.900 0.012 0.000 0.837 135 G CA 0.869 45.974 45.100 0.009 0.000 1.752 135 G HN 2.182 nan 8.290 nan 0.000 0.526 136 S N 0.019 115.729 115.700 0.017 0.000 3.549 136 S HA -0.192 4.277 4.470 -0.001 0.000 0.366 136 S C 0.808 175.424 174.600 0.027 0.000 1.012 136 S CA 0.997 59.211 58.200 0.023 0.000 1.141 136 S CB -1.150 62.062 63.200 0.020 0.000 0.910 136 S HN 0.693 nan 8.310 nan 0.000 0.471 137 S N -0.786 114.928 115.700 0.024 0.000 2.667 137 S HA 0.884 5.354 4.470 -0.001 0.000 0.292 137 S C -0.412 174.203 174.600 0.025 0.000 1.126 137 S CA -0.123 58.088 58.200 0.019 0.000 0.881 137 S CB 2.140 65.338 63.200 -0.003 0.000 1.132 137 S HN 1.167 nan 8.310 nan 0.000 0.492 138 V N -0.466 119.455 119.914 0.011 0.000 2.841 138 V HA 0.758 4.878 4.120 -0.001 0.000 0.310 138 V C -0.521 175.520 176.094 -0.089 0.000 1.090 138 V CA -0.600 61.697 62.300 -0.005 0.000 0.930 138 V CB 1.416 33.275 31.823 0.060 0.000 1.014 138 V HN 0.700 nan 8.190 nan 0.000 0.425 139 T N 5.433 119.932 114.554 -0.093 0.000 2.837 139 T HA 0.741 5.091 4.350 -0.001 0.000 0.285 139 T C -0.224 174.353 174.700 -0.206 0.000 0.984 139 T CA -0.132 61.884 62.100 -0.141 0.000 1.049 139 T CB 0.896 69.722 68.868 -0.070 0.000 0.947 139 T HN 0.626 nan 8.240 nan 0.000 0.472 140 L N 1.503 122.542 121.223 -0.307 0.000 2.271 140 L HA 0.943 5.283 4.340 -0.001 0.000 0.265 140 L C 0.621 177.380 176.870 -0.184 0.000 1.013 140 L CA -0.950 53.699 54.840 -0.318 0.000 0.820 140 L CB 2.068 43.829 42.059 -0.498 0.000 1.352 140 L HN 0.788 nan 8.230 nan 0.000 0.443 141 G N -0.976 107.846 108.800 0.036 0.000 2.660 141 G HA2 0.536 4.495 3.960 -0.001 0.000 0.290 141 G HA3 0.536 4.495 3.960 -0.001 0.000 0.290 141 G C -2.353 172.824 174.900 0.461 0.000 1.432 141 G CA -0.344 44.926 45.100 0.284 0.000 0.807 141 G HN 0.607 nan 8.290 nan 0.000 0.485 142 c N 1.026 119.896 118.600 0.450 0.000 2.481 142 c HA 0.713 5.283 4.570 -0.001 0.000 0.324 142 c C -1.029 173.153 174.090 0.153 0.000 1.170 142 c CA -0.753 55.693 56.329 0.196 0.000 1.361 142 c CB 0.674 43.143 42.510 -0.068 0.000 1.977 142 c HN 0.706 nan 8.230 nan 0.000 0.459 143 L N 6.853 128.151 121.223 0.124 0.000 2.287 143 L HA 0.664 5.003 4.340 -0.001 0.000 0.287 143 L C -0.633 176.265 176.870 0.047 0.000 1.022 143 L CA -0.012 54.909 54.840 0.134 0.000 0.814 143 L CB 1.623 43.814 42.059 0.221 0.000 1.217 143 L HN 0.526 nan 8.230 nan 0.000 0.420 144 V N 6.060 126.004 119.914 0.051 0.000 2.266 144 V HA 0.340 4.460 4.120 -0.001 0.000 0.271 144 V C 0.320 176.473 176.094 0.098 0.000 1.032 144 V CA -0.797 61.496 62.300 -0.012 0.000 0.806 144 V CB 1.156 32.953 31.823 -0.043 0.000 1.052 144 V HN 0.655 nan 8.190 nan 0.000 0.449 145 K N 2.879 123.296 120.400 0.028 0.000 2.205 145 K HA 0.554 4.874 4.320 -0.001 0.000 0.279 145 K C 0.868 177.535 176.600 0.111 0.000 1.027 145 K CA 0.486 56.837 56.287 0.107 0.000 0.932 145 K CB 1.104 33.711 32.500 0.179 0.000 1.032 145 K HN 0.945 nan 8.250 nan 0.000 0.466 146 G N 3.903 112.780 108.800 0.128 0.000 2.392 146 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.290 146 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.290 146 G C -0.783 174.198 174.900 0.134 0.000 1.032 146 G CA 0.735 45.887 45.100 0.087 0.000 1.269 146 G HN 0.644 nan 8.290 nan 0.000 0.511 147 Y N -1.331 118.989 120.300 0.033 0.000 2.621 147 Y HA 0.901 5.450 4.550 -0.000 0.000 0.334 147 Y C -0.474 175.558 175.900 0.220 0.000 1.074 147 Y CA -3.429 54.668 58.100 -0.005 0.000 1.149 147 Y CB 1.465 39.758 38.460 -0.278 0.000 1.302 147 Y HN 0.440 nan 8.280 nan 0.000 0.501 148 F N 1.861 121.933 119.950 0.204 0.000 2.635 148 F HA 0.694 5.221 4.527 -0.001 0.000 0.314 148 F C -3.135 172.896 175.800 0.386 0.000 1.119 148 F CA -2.237 55.929 58.000 0.276 0.000 1.000 148 F CB 2.418 41.510 39.000 0.152 0.000 1.278 148 F HN 0.383 nan 8.300 nan 0.000 0.446 149 P HA 0.284 nan 4.420 nan 0.000 0.304 149 P C -1.148 176.191 177.300 0.064 0.000 1.310 149 P CA -0.558 62.360 63.100 -0.305 0.000 0.796 149 P CB 0.908 32.407 31.700 -0.335 0.000 1.297 150 E N 0.898 120.929 120.200 -0.281 0.000 2.413 150 E HA 0.143 4.492 4.350 -0.001 0.000 0.263 150 E C -1.854 174.725 176.600 -0.036 0.000 1.015 150 E CA -0.436 55.861 56.400 -0.173 0.000 0.916 150 E CB -0.153 29.290 29.700 -0.428 0.000 0.947 150 E HN 0.409 nan 8.360 nan 0.000 0.440 151 P HA 0.330 nan 4.420 nan 0.000 0.294 151 P C -1.014 176.298 177.300 0.021 0.000 1.297 151 P CA -0.670 62.445 63.100 0.025 0.000 1.025 151 P CB 1.514 33.195 31.700 -0.030 0.000 1.457 152 V N -2.547 117.290 119.914 -0.128 0.000 2.732 152 V HA 0.780 4.899 4.120 -0.001 0.000 0.310 152 V C -0.113 175.909 176.094 -0.120 0.000 1.053 152 V CA -0.563 61.628 62.300 -0.182 0.000 0.957 152 V CB 0.946 32.511 31.823 -0.430 0.000 1.018 152 V HN 0.672 nan 8.190 nan 0.000 0.452 153 T N 3.737 118.228 114.554 -0.105 0.000 2.743 153 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 153 T C -0.441 174.192 174.700 -0.111 0.000 0.972 153 T CA -0.382 61.666 62.100 -0.086 0.000 0.967 153 T CB 1.179 70.005 68.868 -0.070 0.000 0.926 153 T HN 0.967 nan 8.240 nan 0.000 0.459 163 S N 0.095 115.811 115.700 0.026 0.000 3.682 163 S HA -0.118 4.352 4.470 -0.001 0.000 0.354 163 S C 1.185 175.798 174.600 0.021 0.000 1.034 163 S CA 1.755 59.959 58.200 0.006 0.000 1.084 163 S CB -1.476 61.724 63.200 -0.001 0.000 0.903 163 S HN 1.065 nan 8.310 nan 0.000 0.470 164 G N -0.882 107.945 108.800 0.044 0.000 2.176 164 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 164 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 164 G C 0.685 175.608 174.900 0.037 0.000 0.979 164 G CA 0.649 45.773 45.100 0.040 0.000 0.641 164 G HN 0.977 nan 8.290 nan 0.000 0.530 165 S N -0.933 114.794 115.700 0.044 0.000 2.562 165 S HA 0.393 4.862 4.470 -0.001 0.000 0.221 165 S C 0.375 175.003 174.600 0.046 0.000 0.975 165 S CA 0.726 58.949 58.200 0.039 0.000 0.918 165 S CB 0.338 63.562 63.200 0.039 0.000 0.772 165 S HN 0.473 nan 8.310 nan 0.000 0.531 166 L N 1.319 122.584 121.223 0.070 0.000 2.446 166 L HA 0.407 4.746 4.340 -0.001 0.000 0.268 166 L C 0.450 177.364 176.870 0.074 0.000 0.975 166 L CA 0.041 54.917 54.840 0.060 0.000 0.848 166 L CB 1.824 43.929 42.059 0.076 0.000 1.225 166 L HN 0.060 nan 8.230 nan 0.000 0.410 167 S N -0.140 115.571 115.700 0.018 0.000 2.784 167 S HA 0.179 4.649 4.470 -0.001 0.000 0.266 167 S C 0.623 175.188 174.600 -0.059 0.000 1.079 167 S CA 0.098 58.301 58.200 0.004 0.000 0.989 167 S CB 0.248 63.455 63.200 0.010 0.000 0.926 167 S HN 0.437 nan 8.310 nan 0.000 0.497 168 S N 1.421 117.083 115.700 -0.063 0.000 2.505 168 S HA 0.569 5.039 4.470 -0.001 0.000 0.276 168 S C 0.643 175.163 174.600 -0.133 0.000 1.274 168 S CA 0.759 58.905 58.200 -0.090 0.000 1.053 168 S CB -0.265 62.898 63.200 -0.062 0.000 0.919 168 S HN 1.725 nan 8.310 nan 0.000 0.490 172 H N 1.972 120.966 119.070 -0.126 0.000 2.587 172 H HA 0.610 5.165 4.556 -0.001 0.000 0.325 172 H C -0.347 174.787 175.328 -0.323 0.000 1.012 172 H CA -0.357 55.519 56.048 -0.287 0.000 1.213 172 H CB 1.793 31.284 29.762 -0.451 0.000 1.431 172 H HN 0.532 nan 8.280 nan 0.000 0.492 173 T N 5.097 119.545 114.554 -0.178 0.000 2.947 173 T HA 0.174 4.524 4.350 -0.001 0.000 0.337 173 T C -0.215 174.394 174.700 -0.151 0.000 1.139 173 T CA -0.691 61.375 62.100 -0.056 0.000 0.992 173 T CB -0.434 68.463 68.868 0.050 0.000 1.043 173 T HN 0.283 nan 8.240 nan 0.000 0.498 174 F N 5.416 125.435 119.950 0.115 0.000 2.608 174 F HA 0.190 4.717 4.527 -0.000 0.000 0.380 174 F C -1.193 174.652 175.800 0.075 0.000 1.083 174 F CA -1.825 56.221 58.000 0.078 0.000 1.266 174 F CB 0.012 39.054 39.000 0.069 0.000 1.076 174 F HN 0.310 nan 8.300 nan 0.000 0.574 175 P HA 0.107 nan 4.420 nan 0.000 0.269 175 P C -0.888 176.499 177.300 0.146 0.000 1.209 175 P CA -0.376 62.798 63.100 0.124 0.000 0.776 175 P CB 0.700 32.452 31.700 0.087 0.000 0.876 176 A N 3.591 126.482 122.820 0.118 0.000 2.491 176 A HA 0.296 4.616 4.320 -0.001 0.000 0.261 176 A C 0.526 178.205 177.584 0.159 0.000 1.101 176 A CA -0.256 51.862 52.037 0.136 0.000 0.772 176 A CB -0.442 18.607 19.000 0.081 0.000 1.043 176 A HN 0.385 nan 8.150 nan 0.000 0.501 177 V N 2.652 122.660 119.914 0.156 0.000 3.170 177 V HA 0.477 4.597 4.120 -0.001 0.000 0.309 177 V C 0.060 176.231 176.094 0.128 0.000 1.071 177 V CA -0.353 62.025 62.300 0.130 0.000 1.063 177 V CB 1.245 33.116 31.823 0.080 0.000 1.123 177 V HN 0.861 nan 8.190 nan 0.000 0.464 178 L N 0.622 121.851 121.223 0.009 0.000 2.385 178 L HA 0.627 4.967 4.340 -0.001 0.000 0.273 178 L C 0.160 176.965 176.870 -0.109 0.000 0.990 178 L CA -0.334 54.404 54.840 -0.171 0.000 0.821 178 L CB 1.356 43.131 42.059 -0.474 0.000 1.279 178 L HN 0.750 nan 8.230 nan 0.000 0.412 179 Q N 2.124 121.863 119.800 -0.101 0.000 1.952 179 Q HA 0.359 4.699 4.340 -0.001 0.000 0.417 179 Q C 0.455 176.409 176.000 -0.076 0.000 0.963 179 Q CA 0.002 55.768 55.803 -0.061 0.000 0.833 179 Q CB -0.646 28.075 28.738 -0.028 0.000 2.051 179 Q HN 0.791 nan 8.270 nan 0.000 0.419 184 L N 1.625 122.742 121.223 -0.177 0.000 2.325 184 L HA 0.425 4.764 4.340 -0.001 0.000 0.281 184 L C -0.466 176.247 176.870 -0.262 0.000 1.004 184 L CA -0.879 53.869 54.840 -0.152 0.000 0.823 184 L CB 1.146 43.178 42.059 -0.045 0.000 1.236 184 L HN -0.182 nan 8.230 nan 0.000 0.415 185 Y N 1.295 121.404 120.300 -0.319 0.000 2.480 185 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 185 Y C 0.715 176.342 175.900 -0.454 0.000 1.220 185 Y CA 0.105 57.888 58.100 -0.528 0.000 1.430 185 Y CB 0.773 38.629 38.460 -1.007 0.000 1.311 185 Y HN 0.402 nan 8.280 nan 0.000 0.575 186 T N 4.360 118.909 114.554 -0.007 0.000 2.949 186 T HA 0.426 4.775 4.350 -0.001 0.000 0.300 186 T C -1.189 173.624 174.700 0.189 0.000 0.988 186 T CA -0.609 61.562 62.100 0.118 0.000 0.993 186 T CB 0.645 69.563 68.868 0.084 0.000 0.984 186 T HN 0.461 nan 8.240 nan 0.000 0.442 187 L N 2.604 124.010 121.223 0.305 0.000 2.334 187 L HA 0.924 5.264 4.340 -0.001 0.000 0.270 187 L C -0.368 176.626 176.870 0.208 0.000 1.018 187 L CA -0.144 54.856 54.840 0.267 0.000 0.811 187 L CB 1.919 44.168 42.059 0.317 0.000 1.271 187 L HN 0.632 nan 8.230 nan 0.000 0.443 188 S N 1.778 117.618 115.700 0.232 0.000 2.533 188 S HA 0.687 5.157 4.470 -0.001 0.000 0.271 188 S C -1.431 173.410 174.600 0.401 0.000 1.143 188 S CA -0.439 57.915 58.200 0.257 0.000 0.891 188 S CB 1.628 64.948 63.200 0.199 0.000 1.105 188 S HN 0.808 nan 8.310 nan 0.000 0.468 189 S N 1.642 117.583 115.700 0.402 0.000 2.634 189 S HA 0.901 5.371 4.470 -0.001 0.000 0.296 189 S C -0.978 173.944 174.600 0.535 0.000 1.104 189 S CA -0.187 58.328 58.200 0.525 0.000 0.920 189 S CB 1.566 65.105 63.200 0.565 0.000 1.111 189 S HN 1.350 nan 8.310 nan 0.000 0.493 190 S N 0.866 116.801 115.700 0.392 0.000 2.569 190 S HA 0.812 5.282 4.470 -0.001 0.000 0.280 190 S C -1.180 173.213 174.600 -0.345 0.000 1.111 190 S CA -0.727 57.523 58.200 0.083 0.000 0.887 190 S CB 1.374 64.693 63.200 0.199 0.000 1.095 190 S HN 1.217 nan 8.310 nan 0.000 0.476 191 V N 1.354 120.860 119.914 -0.680 0.000 2.623 191 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 191 V C -0.935 174.899 176.094 -0.433 0.000 1.054 191 V CA -0.060 61.801 62.300 -0.731 0.000 0.882 191 V CB 1.871 32.959 31.823 -1.225 0.000 1.002 191 V HN 1.089 nan 8.190 nan 0.000 0.424 192 T N 6.830 121.210 114.554 -0.290 0.000 2.749 192 T HA 0.627 4.976 4.350 -0.001 0.000 0.287 192 T C -0.262 174.341 174.700 -0.162 0.000 0.970 192 T CA -0.161 61.824 62.100 -0.192 0.000 0.980 192 T CB 1.111 69.911 68.868 -0.112 0.000 0.924 192 T HN 1.061 nan 8.240 nan 0.000 0.456 193 V N 1.354 121.189 119.914 -0.131 0.000 2.919 193 V HA 0.827 4.947 4.120 -0.001 0.000 0.316 193 V C 0.550 176.634 176.094 -0.017 0.000 1.077 193 V CA -1.270 60.989 62.300 -0.070 0.000 0.977 193 V CB 1.301 33.093 31.823 -0.052 0.000 1.039 193 V HN 0.893 nan 8.190 nan 0.000 0.441 194 T N -0.133 114.423 114.554 0.004 0.000 2.898 194 T HA 0.185 4.535 4.350 -0.001 0.000 0.301 194 T C 1.176 175.908 174.700 0.053 0.000 1.049 194 T CA 0.356 62.468 62.100 0.021 0.000 1.095 194 T CB 0.910 69.789 68.868 0.017 0.000 0.976 194 T HN 0.863 nan 8.240 nan 0.000 0.539 195 S N 1.710 117.446 115.700 0.061 0.000 2.440 195 S HA -0.062 4.407 4.470 -0.001 0.000 0.238 195 S C 1.499 176.147 174.600 0.080 0.000 1.010 195 S CA 0.732 58.985 58.200 0.089 0.000 0.972 195 S CB -0.691 62.550 63.200 0.068 0.000 0.774 195 S HN 1.015 nan 8.310 nan 0.000 0.501 199 W N 5.237 126.540 121.300 0.005 0.000 2.251 199 W HA 0.545 5.204 4.660 -0.001 0.000 0.329 199 W C -2.730 173.794 176.519 0.009 0.000 1.234 199 W CA -1.666 55.687 57.345 0.013 0.000 1.228 199 W CB 0.431 29.903 29.460 0.020 0.000 1.135 199 W HN 0.208 nan 8.180 nan 0.000 0.576 203 Q N 3.522 123.364 119.800 0.070 0.000 2.311 203 Q HA 0.303 4.643 4.340 -0.001 0.000 0.272 203 Q C -0.491 175.605 176.000 0.160 0.000 1.012 203 Q CA 0.234 56.093 55.803 0.094 0.000 0.891 203 Q CB 0.800 29.590 28.738 0.088 0.000 1.201 203 Q HN 0.611 nan 8.270 nan 0.000 0.391 204 S N 5.093 120.882 115.700 0.149 0.000 2.489 204 S HA 0.487 4.956 4.470 -0.001 0.000 0.277 204 S C 0.419 175.147 174.600 0.214 0.000 1.230 204 S CA -0.865 57.464 58.200 0.215 0.000 1.053 204 S CB 0.373 63.666 63.200 0.154 0.000 0.955 204 S HN 0.488 nan 8.310 nan 0.000 0.488 205 I N 1.290 122.024 120.570 0.273 0.000 2.362 205 I HA 0.492 4.662 4.170 -0.001 0.000 0.289 205 I C 0.146 176.390 176.117 0.212 0.000 0.994 205 I CA -0.495 60.928 61.300 0.204 0.000 1.158 205 I CB 0.917 39.005 38.000 0.146 0.000 1.315 205 I HN 0.583 nan 8.210 nan 0.000 0.451 209 N N 4.510 122.988 118.700 -0.369 0.000 2.501 209 N HA 0.453 5.192 4.740 -0.001 0.000 0.245 209 N C -0.600 174.765 175.510 -0.242 0.000 0.974 209 N CA -0.208 52.703 53.050 -0.232 0.000 0.941 209 N CB 2.076 40.468 38.487 -0.159 0.000 1.122 209 N HN 0.531 nan 8.380 nan 0.000 0.507 210 V N 1.186 120.977 119.914 -0.204 0.000 2.427 210 V HA 0.712 4.832 4.120 -0.001 0.000 0.286 210 V C 0.003 176.016 176.094 -0.134 0.000 1.034 210 V CA -0.765 61.423 62.300 -0.186 0.000 0.893 210 V CB 1.339 33.044 31.823 -0.197 0.000 0.982 210 V HN 0.734 nan 8.190 nan 0.000 0.452 211 A N 3.548 126.296 122.820 -0.121 0.000 2.375 211 A HA 0.512 4.832 4.320 -0.001 0.000 0.291 211 A C -0.548 176.998 177.584 -0.062 0.000 1.160 211 A CA -0.466 51.521 52.037 -0.083 0.000 0.747 211 A CB 0.479 19.432 19.000 -0.078 0.000 1.170 211 A HN 0.968 nan 8.150 nan 0.000 0.458 212 H N 6.469 125.450 119.070 -0.148 0.000 2.572 212 H HA 0.251 4.807 4.556 -0.001 0.000 0.248 212 H C -1.906 173.372 175.328 -0.082 0.000 1.397 212 H CA -1.890 54.066 56.048 -0.154 0.000 1.319 212 H CB 1.192 30.843 29.762 -0.185 0.000 1.452 212 H HN 0.480 nan 8.280 nan 0.000 0.535 213 P HA -0.124 nan 4.420 nan 0.000 0.216 213 P C 0.620 177.757 177.300 -0.271 0.000 1.150 213 P CA 0.632 63.590 63.100 -0.237 0.000 0.837 213 P CB 0.125 31.732 31.700 -0.154 0.000 0.786 214 A N 0.764 123.344 122.820 -0.401 0.000 2.981 214 A HA 0.426 4.746 4.320 -0.001 0.000 0.280 214 A C 0.067 177.503 177.584 -0.247 0.000 1.797 214 A CA 0.488 52.369 52.037 -0.260 0.000 1.456 214 A CB -1.543 17.349 19.000 -0.180 0.000 1.057 214 A HN 0.394 nan 8.150 nan 0.000 0.602 215 S N -0.493 115.128 115.700 -0.133 0.000 2.747 215 S HA -0.085 4.385 4.470 -0.001 0.000 0.480 215 S C -0.284 174.286 174.600 -0.050 0.000 0.727 215 S CA -0.278 57.903 58.200 -0.032 0.000 1.504 215 S CB -1.667 61.587 63.200 0.088 0.000 1.105 215 S HN 1.644 nan 8.310 nan 0.000 0.344 216 S N 1.305 116.990 115.700 -0.024 0.000 3.811 216 S HA 0.408 4.878 4.470 -0.001 0.000 0.205 216 S C 0.489 175.082 174.600 -0.011 0.000 1.445 216 S CA -0.144 58.039 58.200 -0.027 0.000 1.097 216 S CB -0.976 62.211 63.200 -0.021 0.000 1.350 216 S HN 1.047 nan 8.310 nan 0.000 0.471 217 T N 1.500 116.055 114.554 0.002 0.000 2.737 217 T HA 0.351 4.701 4.350 -0.001 0.000 0.296 217 T C -0.148 174.544 174.700 -0.013 0.000 0.922 217 T CA -0.628 61.481 62.100 0.015 0.000 1.079 217 T CB 0.669 69.576 68.868 0.064 0.000 0.892 217 T HN 0.519 nan 8.240 nan 0.000 0.514 218 K N 3.214 123.599 120.400 -0.025 0.000 2.646 218 K HA 0.431 4.751 4.320 -0.001 0.000 0.210 218 K C -1.340 175.231 176.600 -0.048 0.000 1.020 218 K CA -0.563 55.699 56.287 -0.041 0.000 1.040 218 K CB 0.608 33.086 32.500 -0.037 0.000 1.253 218 K HN 0.445 nan 8.250 nan 0.000 0.532 219 V N 2.694 122.568 119.914 -0.066 0.000 2.383 219 V HA 0.188 4.307 4.120 -0.001 0.000 0.275 219 V C 0.044 176.085 176.094 -0.087 0.000 1.036 219 V CA -0.667 61.590 62.300 -0.071 0.000 0.889 219 V CB 1.319 33.090 31.823 -0.086 0.000 0.985 219 V HN 0.672 nan 8.190 nan 0.000 0.459 220 D N 4.751 125.112 120.400 -0.065 0.000 2.518 220 D HA 0.162 4.802 4.640 -0.001 0.000 0.230 220 D C -0.151 176.118 176.300 -0.052 0.000 1.138 220 D CA -0.343 53.617 54.000 -0.066 0.000 0.964 220 D CB 0.517 41.291 40.800 -0.043 0.000 1.011 220 D HN 0.379 nan 8.370 nan 0.000 0.517 221 K N 2.370 122.725 120.400 -0.074 0.000 2.267 221 K HA 0.136 4.455 4.320 -0.001 0.000 0.282 221 K C 0.235 176.834 176.600 -0.002 0.000 1.078 221 K CA -0.449 55.819 56.287 -0.032 0.000 0.903 221 K CB 1.950 34.430 32.500 -0.034 0.000 1.111 221 K HN 0.203 nan 8.250 nan 0.000 0.475 222 K N 4.360 124.784 120.400 0.040 0.000 2.350 222 K HA 0.116 4.436 4.320 -0.001 0.000 0.279 222 K C 0.379 177.058 176.600 0.132 0.000 1.027 222 K CA -0.481 55.859 56.287 0.088 0.000 0.969 222 K CB 0.512 33.069 32.500 0.095 0.000 0.954 222 K HN 0.320 nan 8.250 nan 0.000 0.474 227 P HA 0.097 nan 4.420 nan 0.000 0.266 227 P C -0.685 176.654 177.300 0.065 0.000 1.215 227 P CA -0.142 63.036 63.100 0.130 0.000 0.763 227 P CB 0.511 31.916 31.700 -0.492 0.000 0.806 228 R N 0.000 120.578 120.500 0.131 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.144 56.100 0.074 0.000 0.921 228 R CB 0.000 30.352 30.300 0.086 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535