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 1acy_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLQESGPA VIKPSQSLSL TcIVSGFSIT RTNYHWIRQA PGKGLEWMGR DATA SEQUENCE ICYEGSIYYS PSIKSRSTIS RDTSLNKFFI QVTNEDTAMY YcSRENHMYF DATA SEQUENCE DVWGQGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIVPR 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 0.000 176.027 176.000 0.045 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 V N 1.694 121.627 119.914 0.032 0.000 2.811 2 V HA 0.440 4.562 4.120 0.002 0.000 0.302 2 V C 0.012 176.102 176.094 -0.005 0.000 1.063 2 V CA 0.094 62.394 62.300 0.001 0.000 1.088 2 V CB 0.884 32.639 31.823 -0.112 0.000 0.982 2 V HN 0.508 nan 8.190 nan 0.000 0.485 3 K N 3.049 123.446 120.400 -0.005 0.000 2.464 3 K HA 0.734 5.056 4.320 0.002 0.000 0.253 3 K C -1.628 174.963 176.600 -0.015 0.000 0.933 3 K CA -0.457 55.830 56.287 -0.001 0.000 0.801 3 K CB 1.729 34.233 32.500 0.007 0.000 1.271 3 K HN 0.647 nan 8.250 nan 0.000 0.430 4 L N 2.998 124.213 121.223 -0.014 0.000 2.365 4 L HA 0.554 4.895 4.340 0.002 0.000 0.273 4 L C -0.903 175.954 176.870 -0.020 0.000 1.000 4 L CA -0.876 53.943 54.840 -0.036 0.000 0.819 4 L CB 2.152 44.178 42.059 -0.055 0.000 1.284 4 L HN 0.619 nan 8.230 nan 0.000 0.418 5 Q N 2.020 121.794 119.800 -0.043 0.000 2.292 5 Q HA 0.369 4.710 4.340 0.002 0.000 0.270 5 Q C -1.346 174.630 176.000 -0.040 0.000 1.024 5 Q CA -0.691 55.100 55.803 -0.018 0.000 0.768 5 Q CB 2.449 31.180 28.738 -0.012 0.000 1.250 5 Q HN 0.524 nan 8.270 nan 0.000 0.447 6 E N 1.146 121.348 120.200 0.004 0.000 2.301 6 E HA 0.445 4.796 4.350 0.002 0.000 0.275 6 E C -1.133 175.485 176.600 0.030 0.000 1.030 6 E CA -0.036 56.391 56.400 0.045 0.000 0.852 6 E CB 1.549 31.319 29.700 0.117 0.000 1.060 6 E HN 0.562 nan 8.360 nan 0.000 0.401 7 S N 0.349 116.067 115.700 0.031 0.000 2.546 7 S HA 0.934 5.405 4.470 0.002 0.000 0.274 7 S C -0.210 174.383 174.600 -0.011 0.000 1.121 7 S CA -0.592 57.611 58.200 0.004 0.000 0.887 7 S CB 2.057 65.259 63.200 0.003 0.000 1.094 7 S HN 0.693 nan 8.310 nan 0.000 0.474 8 G N 0.926 109.701 108.800 -0.042 0.000 2.356 8 G HA2 0.623 4.584 3.960 0.002 0.000 0.294 8 G HA3 0.623 4.584 3.960 0.002 0.000 0.294 8 G C -3.405 171.448 174.900 -0.079 0.000 1.423 8 G CA -0.836 44.216 45.100 -0.079 0.000 0.806 8 G HN 0.718 nan 8.290 nan 0.000 0.527 9 P HA 0.429 nan 4.420 nan 0.000 0.276 9 P C 0.815 178.069 177.300 -0.076 0.000 1.230 9 P CA 0.393 63.449 63.100 -0.074 0.000 0.776 9 P CB 1.697 33.352 31.700 -0.075 0.000 0.888 10 A N 3.236 126.017 122.820 -0.066 0.000 1.969 10 A HA 0.066 4.387 4.320 0.002 0.000 0.218 10 A C 0.982 178.530 177.584 -0.059 0.000 1.169 10 A CA 1.192 53.186 52.037 -0.072 0.000 0.635 10 A CB -0.259 18.691 19.000 -0.084 0.000 0.810 10 A HN 0.488 nan 8.150 nan 0.000 0.445 11 V N -0.887 119.009 119.914 -0.030 0.000 2.971 11 V HA 0.696 4.818 4.120 0.002 0.000 0.309 11 V C -1.621 174.479 176.094 0.009 0.000 1.130 11 V CA -0.711 61.593 62.300 0.006 0.000 0.964 11 V CB 2.034 33.898 31.823 0.068 0.000 1.029 11 V HN 0.376 nan 8.190 nan 0.000 0.427 12 I N 3.998 124.580 120.570 0.020 0.000 2.722 12 I HA 0.534 4.705 4.170 0.002 0.000 0.292 12 I C -0.980 175.152 176.117 0.025 0.000 1.267 12 I CA -0.885 60.418 61.300 0.006 0.000 1.036 12 I CB 2.170 40.149 38.000 -0.034 0.000 1.281 12 I HN 0.626 nan 8.210 nan 0.000 0.423 13 K N 8.136 128.548 120.400 0.021 0.000 2.451 13 K HA 0.239 4.560 4.320 0.002 0.000 0.280 13 K C -2.356 174.251 176.600 0.011 0.000 1.020 13 K CA -0.973 55.327 56.287 0.022 0.000 1.008 13 K CB 0.023 32.530 32.500 0.012 0.000 0.917 13 K HN 0.287 nan 8.250 nan 0.000 0.478 14 P HA -0.121 nan 4.420 nan 0.000 0.263 14 P C -0.848 176.452 177.300 0.000 0.000 1.175 14 P CA 0.464 63.570 63.100 0.010 0.000 0.761 14 P CB 0.420 32.129 31.700 0.016 0.000 0.794 15 S N 0.372 116.069 115.700 -0.005 0.000 3.727 15 S HA -0.160 4.312 4.470 0.002 0.000 0.444 15 S C -0.152 174.438 174.600 -0.017 0.000 0.867 15 S CA 0.619 58.812 58.200 -0.011 0.000 1.324 15 S CB -1.653 61.542 63.200 -0.008 0.000 0.890 15 S HN 0.686 nan 8.310 nan 0.000 0.599 16 Q N -0.246 119.540 119.800 -0.024 0.000 2.590 16 Q HA 0.533 4.874 4.340 0.002 0.000 0.295 16 Q C -0.723 175.249 176.000 -0.047 0.000 0.973 16 Q CA -0.839 54.945 55.803 -0.033 0.000 0.768 16 Q CB 1.893 30.612 28.738 -0.030 0.000 1.479 16 Q HN 0.519 nan 8.270 nan 0.000 0.419 17 S N 0.830 116.496 115.700 -0.057 0.000 2.416 17 S HA 0.402 4.874 4.470 0.002 0.000 0.287 17 S C -0.387 174.153 174.600 -0.099 0.000 1.139 17 S CA -0.683 57.472 58.200 -0.075 0.000 1.058 17 S CB 0.365 63.522 63.200 -0.072 0.000 0.967 17 S HN 0.473 nan 8.310 nan 0.000 0.495 18 L N 3.969 125.116 121.223 -0.126 0.000 2.367 18 L HA 0.526 4.867 4.340 0.002 0.000 0.275 18 L C -0.326 176.421 176.870 -0.206 0.000 1.129 18 L CA 0.425 55.153 54.840 -0.185 0.000 0.839 18 L CB 0.604 42.523 42.059 -0.233 0.000 1.133 18 L HN 0.840 nan 8.230 nan 0.000 0.453 19 S N 5.736 121.311 115.700 -0.207 0.000 2.733 19 S HA 0.705 5.176 4.470 0.002 0.000 0.294 19 S C -0.577 173.902 174.600 -0.202 0.000 1.149 19 S CA -0.830 57.255 58.200 -0.192 0.000 1.034 19 S CB 0.813 63.930 63.200 -0.138 0.000 1.015 19 S HN 0.568 nan 8.310 nan 0.000 0.486 20 L N 2.056 123.105 121.223 -0.289 0.000 2.332 20 L HA 0.775 5.117 4.340 0.002 0.000 0.269 20 L C -0.006 176.862 176.870 -0.003 0.000 1.016 20 L CA -0.435 54.250 54.840 -0.260 0.000 0.809 20 L CB 2.105 43.812 42.059 -0.587 0.000 1.280 20 L HN 0.650 nan 8.230 nan 0.000 0.447 21 T N -0.082 114.559 114.554 0.144 0.000 2.916 21 T HA 0.283 4.635 4.350 0.002 0.000 0.298 21 T C -1.399 173.350 174.700 0.082 0.000 1.031 21 T CA -0.387 61.826 62.100 0.189 0.000 0.993 21 T CB 1.562 70.547 68.868 0.195 0.000 1.045 21 T HN 0.602 nan 8.240 nan 0.000 0.454 22 c N 4.947 123.365 118.600 -0.303 0.000 2.322 22 c HA 0.731 5.302 4.570 0.002 0.000 0.324 22 c C -0.450 173.301 174.090 -0.566 0.000 1.284 22 c CA -0.805 55.099 56.329 -0.708 0.000 1.606 22 c CB -1.379 39.970 42.510 -1.935 0.000 2.251 22 c HN 0.889 nan 8.230 nan 0.000 0.502 23 I N 7.544 127.948 120.570 -0.277 0.000 2.388 23 I HA 0.245 4.416 4.170 0.002 0.000 0.281 23 I C 0.071 176.149 176.117 -0.066 0.000 1.046 23 I CA -0.335 60.883 61.300 -0.137 0.000 1.187 23 I CB 1.017 38.971 38.000 -0.076 0.000 1.351 23 I HN 0.377 nan 8.210 nan 0.000 0.472 24 V N 4.295 124.210 119.914 0.001 0.000 2.843 24 V HA 0.213 4.335 4.120 0.002 0.000 0.305 24 V C 0.512 176.622 176.094 0.028 0.000 1.065 24 V CA 0.173 62.493 62.300 0.034 0.000 1.116 24 V CB 1.395 33.266 31.823 0.080 0.000 0.968 24 V HN 0.780 nan 8.190 nan 0.000 0.487 25 S N 1.854 117.572 115.700 0.029 0.000 2.546 25 S HA 0.626 5.098 4.470 0.002 0.000 0.272 25 S C 0.319 174.954 174.600 0.058 0.000 1.140 25 S CA 0.307 58.527 58.200 0.034 0.000 0.920 25 S CB 1.368 64.578 63.200 0.016 0.000 1.083 25 S HN 2.053 nan 8.310 nan 0.000 0.476 26 G N 2.324 111.162 108.800 0.064 0.000 2.176 26 G HA2 -0.182 3.780 3.960 0.002 0.000 0.252 26 G HA3 -0.182 3.780 3.960 0.002 0.000 0.252 26 G C -0.249 174.751 174.900 0.168 0.000 1.024 26 G CA 0.634 45.781 45.100 0.079 0.000 0.755 26 G HN 1.404 nan 8.290 nan 0.000 0.507 27 F N -0.476 119.435 119.950 -0.065 0.000 2.740 27 F HA 0.546 5.075 4.527 0.002 0.000 0.312 27 F C -0.389 175.351 175.800 -0.100 0.000 1.121 27 F CA -0.317 57.620 58.000 -0.105 0.000 0.977 27 F CB 0.733 39.646 39.000 -0.144 0.000 1.265 27 F HN 0.508 nan 8.300 nan 0.000 0.443 28 S N 4.742 120.394 115.700 -0.081 0.000 2.578 28 S HA 0.498 4.969 4.470 0.002 0.000 0.283 28 S C 1.341 176.002 174.600 0.102 0.000 1.195 28 S CA -0.522 57.673 58.200 -0.008 0.000 1.050 28 S CB 0.837 63.970 63.200 -0.111 0.000 1.012 28 S HN 0.646 nan 8.310 nan 0.000 0.511 29 I N 2.822 123.436 120.570 0.072 0.000 2.145 29 I HA -0.212 3.959 4.170 0.002 0.000 0.244 29 I C 2.310 178.478 176.117 0.084 0.000 1.075 29 I CA 1.890 63.214 61.300 0.040 0.000 1.332 29 I CB -0.638 37.359 38.000 -0.005 0.000 1.033 29 I HN 0.858 nan 8.210 nan 0.000 0.410 30 T N -1.654 112.946 114.554 0.077 0.000 3.169 30 T HA 0.080 4.431 4.350 0.002 0.000 0.250 30 T C 0.908 175.689 174.700 0.135 0.000 1.111 30 T CA -0.257 61.938 62.100 0.159 0.000 1.010 30 T CB -0.277 68.652 68.868 0.103 0.000 0.984 30 T HN 0.159 nan 8.240 nan 0.000 0.537 31 R N 2.920 123.405 120.500 -0.026 0.000 2.570 31 R HA 0.192 4.534 4.340 0.002 0.000 0.277 31 R C 0.744 176.954 176.300 -0.151 0.000 1.039 31 R CA 0.149 56.164 56.100 -0.142 0.000 1.065 31 R CB 0.450 30.517 30.300 -0.388 0.000 0.964 31 R HN 0.513 nan 8.270 nan 0.000 0.428 32 T N 1.372 115.727 114.554 -0.332 0.000 2.856 32 T HA 0.053 4.404 4.350 0.002 0.000 0.306 32 T C 0.653 174.999 174.700 -0.590 0.000 1.062 32 T CA -0.150 61.328 62.100 -1.036 0.000 1.083 32 T CB 0.632 69.148 68.868 -0.586 0.000 0.984 32 T HN 0.831 nan 8.240 nan 0.000 0.542 33 N N -1.257 116.864 118.700 -0.965 0.000 2.920 33 N HA -0.174 4.568 4.740 0.002 0.000 0.199 33 N C -0.357 175.050 175.510 -0.173 0.000 0.997 33 N CA 1.542 54.353 53.050 -0.399 0.000 1.034 33 N CB -1.833 36.380 38.487 -0.455 0.000 0.977 33 N HN 0.764 nan 8.380 nan 0.000 0.579 34 Y N 1.248 121.509 120.300 -0.065 0.000 2.240 34 Y HA 0.523 5.075 4.550 0.002 0.000 0.341 34 Y C 1.509 177.470 175.900 0.101 0.000 1.326 34 Y CA 0.455 58.588 58.100 0.055 0.000 1.569 34 Y CB 0.546 39.055 38.460 0.081 0.000 1.426 34 Y HN 0.056 nan 8.280 nan 0.000 0.587 35 H N -2.123 116.685 119.070 -0.437 0.000 2.935 35 H HA 0.101 4.658 4.556 0.002 0.000 0.297 35 H C -1.991 173.121 175.328 -0.361 0.000 1.423 35 H CA -1.434 54.424 56.048 -0.317 0.000 1.161 35 H CB 0.932 30.493 29.762 -0.336 0.000 1.841 35 H HN 0.652 nan 8.280 nan 0.000 0.506 36 W N 1.662 122.943 121.300 -0.032 0.000 2.656 36 W HA 0.641 5.302 4.660 0.002 0.000 0.327 36 W C -0.703 175.737 176.519 -0.132 0.000 1.041 36 W CA -0.381 56.932 57.345 -0.054 0.000 1.229 36 W CB 1.342 30.770 29.460 -0.053 0.000 1.397 36 W HN 0.223 nan 8.180 nan 0.000 0.479 37 I N 4.062 124.794 120.570 0.270 0.000 2.619 37 I HA 0.463 4.634 4.170 0.002 0.000 0.292 37 I C -0.248 176.043 176.117 0.289 0.000 1.100 37 I CA -1.192 60.272 61.300 0.274 0.000 1.043 37 I CB 1.857 40.081 38.000 0.373 0.000 1.239 37 I HN 0.251 nan 8.210 nan 0.000 0.420 38 R N 5.465 126.025 120.500 0.100 0.000 2.740 38 R HA 0.587 4.928 4.340 0.002 0.000 0.282 38 R C -1.575 174.675 176.300 -0.083 0.000 0.969 38 R CA -0.542 55.409 56.100 -0.249 0.000 0.918 38 R CB 2.322 32.311 30.300 -0.519 0.000 1.175 38 R HN 0.830 nan 8.270 nan 0.000 0.464 39 Q N 2.986 122.713 119.800 -0.122 0.000 2.295 39 Q HA 0.488 4.830 4.340 0.002 0.000 0.259 39 Q C -1.558 174.407 176.000 -0.059 0.000 0.966 39 Q CA -0.583 55.225 55.803 0.010 0.000 0.763 39 Q CB 1.904 30.731 28.738 0.148 0.000 1.283 39 Q HN 0.766 nan 8.270 nan 0.000 0.445 40 A N 5.056 127.850 122.820 -0.043 0.000 2.498 40 A HA 0.438 4.759 4.320 0.002 0.000 0.239 40 A C -2.232 175.356 177.584 0.006 0.000 1.068 40 A CA -0.926 51.095 52.037 -0.026 0.000 0.766 40 A CB -0.315 18.683 19.000 -0.003 0.000 1.003 40 A HN 0.651 nan 8.150 nan 0.000 0.497 41 P HA 0.165 nan 4.420 nan 0.000 0.264 41 P C 1.031 178.353 177.300 0.036 0.000 1.179 41 P CA 1.649 64.768 63.100 0.031 0.000 0.763 41 P CB 0.336 32.060 31.700 0.040 0.000 0.806 42 G N 0.794 109.617 108.800 0.038 0.000 2.212 42 G HA2 -0.283 3.679 3.960 0.002 0.000 0.267 42 G HA3 -0.283 3.679 3.960 0.002 0.000 0.267 42 G C 0.216 175.137 174.900 0.035 0.000 1.002 42 G CA 0.469 45.591 45.100 0.037 0.000 0.729 42 G HN 0.576 nan 8.290 nan 0.000 0.517 43 K N -0.960 119.462 120.400 0.037 0.000 2.208 43 K HA 0.656 4.978 4.320 0.002 0.000 0.241 43 K C 0.802 177.431 176.600 0.048 0.000 1.087 43 K CA -0.427 55.884 56.287 0.039 0.000 0.883 43 K CB 1.135 33.657 32.500 0.037 0.000 1.360 43 K HN 0.215 nan 8.250 nan 0.000 0.496 44 G N 0.445 109.278 108.800 0.055 0.000 2.528 44 G HA2 0.435 4.396 3.960 0.002 0.000 0.289 44 G HA3 0.435 4.396 3.960 0.002 0.000 0.289 44 G C -0.305 174.654 174.900 0.098 0.000 1.192 44 G CA -0.757 44.384 45.100 0.068 0.000 0.921 44 G HN 0.314 nan 8.290 nan 0.000 0.512 45 L N 0.382 121.682 121.223 0.128 0.000 2.453 45 L HA 0.283 4.625 4.340 0.002 0.000 0.272 45 L C 0.624 177.613 176.870 0.198 0.000 1.182 45 L CA 0.153 55.113 54.840 0.200 0.000 0.858 45 L CB 0.513 42.726 42.059 0.256 0.000 1.120 45 L HN 0.745 nan 8.230 nan 0.000 0.474 46 E N 2.224 122.545 120.200 0.201 0.000 2.256 46 E HA 0.224 4.575 4.350 0.002 0.000 0.268 46 E C -1.457 175.304 176.600 0.268 0.000 0.877 46 E CA -0.978 55.551 56.400 0.215 0.000 0.757 46 E CB 1.200 30.982 29.700 0.136 0.000 1.183 46 E HN 0.446 nan 8.360 nan 0.000 0.418 47 W N 4.567 125.960 121.300 0.156 0.000 2.190 47 W HA 0.218 4.879 4.660 0.002 0.000 0.330 47 W C 0.234 176.847 176.519 0.157 0.000 1.299 47 W CA -0.100 57.356 57.345 0.186 0.000 1.215 47 W CB 1.040 30.615 29.460 0.192 0.000 1.147 47 W HN 0.760 nan 8.180 nan 0.000 0.563 48 M N 3.688 122.827 119.600 -0.769 0.000 2.564 48 M HA 0.349 4.830 4.480 0.002 0.000 0.254 48 M C 0.677 176.412 176.300 -0.942 0.000 1.299 48 M CA 0.688 55.657 55.300 -0.552 0.000 1.143 48 M CB 0.774 33.245 32.600 -0.215 0.000 1.427 48 M HN 0.521 nan 8.290 nan 0.000 0.538 49 G N 1.366 109.162 108.800 -1.673 0.000 2.340 49 G HA2 0.418 4.379 3.960 0.002 0.000 0.298 49 G HA3 0.418 4.379 3.960 0.002 0.000 0.298 49 G C -1.862 172.700 174.900 -0.564 0.000 1.498 49 G CA -1.080 43.285 45.100 -1.224 0.000 0.847 49 G HN 0.308 nan 8.290 nan 0.000 0.594 50 R N -0.743 119.667 120.500 -0.149 0.000 2.808 50 R HA 0.859 5.200 4.340 0.002 0.000 0.272 50 R C -1.297 174.857 176.300 -0.243 0.000 0.995 50 R CA -1.168 54.778 56.100 -0.256 0.000 0.917 50 R CB 2.461 32.474 30.300 -0.478 0.000 1.217 50 R HN 0.900 nan 8.270 nan 0.000 0.471 51 I N 1.755 122.126 120.570 -0.332 0.000 2.476 51 I HA 0.332 4.504 4.170 0.002 0.000 0.281 51 I C -1.129 174.817 176.117 -0.285 0.000 1.040 51 I CA -0.729 60.413 61.300 -0.262 0.000 1.094 51 I CB 1.123 38.981 38.000 -0.236 0.000 1.219 51 I HN 0.766 nan 8.210 nan 0.000 0.450 52 C N 6.788 125.967 119.300 -0.203 0.000 2.593 52 C HA 0.117 4.579 4.460 0.002 0.000 0.409 52 C C 1.576 176.478 174.990 -0.146 0.000 1.304 52 C CA -0.204 58.734 59.018 -0.132 0.000 2.007 52 C CB -0.040 27.645 27.740 -0.092 0.000 2.614 52 C HN 0.939 nan 8.230 nan 0.000 0.585 53 Y N 2.509 122.768 120.300 -0.069 0.000 2.218 53 Y HA -0.335 4.217 4.550 0.002 0.000 0.272 53 Y C 1.486 177.370 175.900 -0.027 0.000 1.280 53 Y CA 2.317 60.398 58.100 -0.031 0.000 1.117 53 Y CB -0.956 37.531 38.460 0.046 0.000 0.924 53 Y HN 0.726 nan 8.280 nan 0.000 0.522 54 E N 0.867 120.362 120.200 -1.176 0.000 2.311 54 E HA 0.358 4.709 4.350 0.002 0.000 0.198 54 E C 1.504 177.896 176.600 -0.348 0.000 1.115 54 E CA 0.082 56.051 56.400 -0.719 0.000 1.140 54 E CB -0.110 29.062 29.700 -0.879 0.000 1.204 54 E HN 0.689 nan 8.360 nan 0.000 0.446 55 G N -0.077 108.582 108.800 -0.235 0.000 2.267 55 G HA2 -0.344 3.618 3.960 0.002 0.000 0.257 55 G HA3 -0.344 3.618 3.960 0.002 0.000 0.257 55 G C 0.454 175.287 174.900 -0.112 0.000 0.998 55 G CA 0.253 45.272 45.100 -0.134 0.000 0.620 55 G HN 0.394 nan 8.290 nan 0.000 0.529 56 S N 0.740 116.362 115.700 -0.129 0.000 2.537 56 S HA 0.541 5.012 4.470 0.002 0.000 0.286 56 S C 0.463 175.027 174.600 -0.058 0.000 1.299 56 S CA 0.189 58.348 58.200 -0.069 0.000 1.067 56 S CB 1.134 64.297 63.200 -0.062 0.000 0.864 56 S HN 0.438 nan 8.310 nan 0.000 0.494 57 I N 2.812 123.376 120.570 -0.010 0.000 2.562 57 I HA 0.508 4.679 4.170 0.002 0.000 0.301 57 I C -0.977 175.199 176.117 0.098 0.000 1.003 57 I CA -0.797 60.477 61.300 -0.044 0.000 1.127 57 I CB 1.662 39.620 38.000 -0.070 0.000 1.304 57 I HN 0.568 nan 8.210 nan 0.000 0.446 58 Y N 5.470 125.687 120.300 -0.138 0.000 2.479 58 Y HA 0.501 5.052 4.550 0.002 0.000 0.338 58 Y C -1.850 174.063 175.900 0.022 0.000 1.055 58 Y CA -1.317 56.816 58.100 0.054 0.000 1.023 58 Y CB 1.294 39.862 38.460 0.180 0.000 1.287 58 Y HN 0.328 nan 8.280 nan 0.000 0.447 59 Y N 2.004 121.985 120.300 -0.533 0.000 2.429 59 Y HA 0.525 5.077 4.550 0.002 0.000 0.342 59 Y C 0.459 176.061 175.900 -0.497 0.000 1.004 59 Y CA -1.130 56.703 58.100 -0.446 0.000 1.075 59 Y CB 1.935 40.276 38.460 -0.199 0.000 1.214 59 Y HN 0.515 nan 8.280 nan 0.000 0.455 60 S N 5.498 121.132 115.700 -0.110 0.000 2.525 60 S HA 0.100 4.572 4.470 0.002 0.000 0.285 60 S C -2.491 172.136 174.600 0.045 0.000 1.283 60 S CA -1.112 57.130 58.200 0.071 0.000 1.072 60 S CB -0.223 63.051 63.200 0.124 0.000 0.867 60 S HN 0.332 nan 8.310 nan 0.000 0.492 61 P HA -0.022 nan 4.420 nan 0.000 0.263 61 P C 0.737 178.067 177.300 0.050 0.000 1.175 61 P CA 0.821 63.956 63.100 0.057 0.000 0.761 61 P CB 0.782 32.534 31.700 0.085 0.000 0.794 62 S N 1.487 117.201 115.700 0.024 0.000 1.226 62 S HA -0.216 4.255 4.470 0.002 0.000 0.253 62 S C 0.974 175.575 174.600 0.002 0.000 0.581 62 S CA 0.522 58.735 58.200 0.021 0.000 0.983 62 S CB -2.270 60.954 63.200 0.039 0.000 0.923 62 S HN 0.313 nan 8.310 nan 0.000 0.488 63 I N 3.010 123.582 120.570 0.004 0.000 3.030 63 I HA 0.340 4.512 4.170 0.002 0.000 0.270 63 I C 2.285 178.351 176.117 -0.085 0.000 1.211 63 I CA 1.352 62.644 61.300 -0.014 0.000 1.479 63 I CB -0.444 37.568 38.000 0.020 0.000 1.105 63 I HN 0.569 nan 8.210 nan 0.000 0.447 64 K N 0.679 121.010 120.400 -0.114 0.000 2.107 64 K HA -0.229 4.092 4.320 0.002 0.000 0.211 64 K C 1.685 178.074 176.600 -0.352 0.000 1.049 64 K CA 2.118 58.223 56.287 -0.303 0.000 0.927 64 K CB -0.162 32.247 32.500 -0.151 0.000 0.714 64 K HN 0.439 nan 8.250 nan 0.000 0.452 65 S N -0.344 115.245 115.700 -0.185 0.000 2.614 65 S HA 0.106 4.578 4.470 0.002 0.000 0.230 65 S C 0.345 174.873 174.600 -0.119 0.000 0.952 65 S CA -0.358 57.755 58.200 -0.145 0.000 0.949 65 S CB 0.004 63.153 63.200 -0.084 0.000 0.786 65 S HN 0.470 nan 8.310 nan 0.000 0.478 66 R N -0.577 119.846 120.500 -0.129 0.000 2.569 66 R HA 0.528 4.870 4.340 0.002 0.000 0.429 66 R C -0.563 175.687 176.300 -0.084 0.000 0.994 66 R CA -0.256 55.791 56.100 -0.088 0.000 1.089 66 R CB -0.071 30.195 30.300 -0.056 0.000 1.420 66 R HN 0.109 nan 8.270 nan 0.000 0.615 67 S N -0.022 115.602 115.700 -0.126 0.000 2.556 67 S HA 0.668 5.140 4.470 0.002 0.000 0.271 67 S C -1.427 173.194 174.600 0.036 0.000 1.135 67 S CA -0.349 57.829 58.200 -0.038 0.000 0.858 67 S CB 2.410 65.618 63.200 0.013 0.000 1.114 67 S HN 0.222 nan 8.310 nan 0.000 0.468 68 T N 3.022 117.696 114.554 0.200 0.000 3.483 68 T HA 0.411 4.762 4.350 0.002 0.000 0.329 68 T C -1.189 173.657 174.700 0.242 0.000 1.014 68 T CA -0.304 61.961 62.100 0.275 0.000 1.056 68 T CB 0.477 69.413 68.868 0.114 0.000 1.090 68 T HN 0.519 nan 8.240 nan 0.000 0.460 69 I N 4.116 124.850 120.570 0.274 0.000 2.312 69 I HA 0.456 4.627 4.170 0.002 0.000 0.290 69 I C 0.467 176.702 176.117 0.195 0.000 1.008 69 I CA -0.140 61.247 61.300 0.145 0.000 1.226 69 I CB 1.006 38.930 38.000 -0.127 0.000 1.371 69 I HN 0.644 nan 8.210 nan 0.000 0.468 70 S N 6.398 122.285 115.700 0.311 0.000 2.634 70 S HA 0.817 5.289 4.470 0.002 0.000 0.296 70 S C -0.477 174.383 174.600 0.434 0.000 1.104 70 S CA -1.090 57.294 58.200 0.306 0.000 0.920 70 S CB 2.311 65.670 63.200 0.264 0.000 1.111 70 S HN 0.696 nan 8.310 nan 0.000 0.493 71 R N -0.113 120.565 120.500 0.298 0.000 3.006 71 R HA 0.732 5.074 4.340 0.002 0.000 0.235 71 R C -1.497 174.981 176.300 0.296 0.000 1.362 71 R CA -0.932 55.292 56.100 0.207 0.000 1.067 71 R CB 0.824 31.169 30.300 0.074 0.000 1.396 71 R HN 0.631 nan 8.270 nan 0.000 0.504 72 D N 0.104 120.606 120.400 0.171 0.000 2.328 72 D HA 0.095 4.737 4.640 0.002 0.000 0.243 72 D C -0.051 176.304 176.300 0.092 0.000 1.324 72 D CA -0.232 53.879 54.000 0.186 0.000 0.966 72 D CB 1.586 42.567 40.800 0.301 0.000 1.324 72 D HN 0.699 nan 8.370 nan 0.000 0.549 73 T N -0.018 114.579 114.554 0.072 0.000 2.737 73 T HA -0.217 4.135 4.350 0.002 0.000 0.269 73 T C 2.002 176.726 174.700 0.040 0.000 1.040 73 T CA 1.867 63.993 62.100 0.044 0.000 1.142 73 T CB -0.109 68.781 68.868 0.036 0.000 0.861 73 T HN 0.415 nan 8.240 nan 0.000 0.456 74 S N 1.508 117.236 115.700 0.048 0.000 2.428 74 S HA 0.128 4.600 4.470 0.002 0.000 0.230 74 S C 1.952 176.577 174.600 0.040 0.000 1.014 74 S CA 0.427 58.651 58.200 0.039 0.000 0.957 74 S CB -0.580 62.644 63.200 0.040 0.000 0.784 74 S HN 0.473 nan 8.310 nan 0.000 0.499 75 L N 0.541 121.796 121.223 0.054 0.000 2.477 75 L HA 0.287 4.628 4.340 0.002 0.000 0.220 75 L C 0.489 177.379 176.870 0.033 0.000 1.106 75 L CA 0.226 55.095 54.840 0.049 0.000 0.851 75 L CB -0.713 41.391 42.059 0.073 0.000 0.994 75 L HN 0.340 nan 8.230 nan 0.000 0.462 76 N N 1.407 120.126 118.700 0.032 0.000 2.753 76 N HA -0.175 4.566 4.740 0.002 0.000 0.252 76 N C -0.596 174.927 175.510 0.020 0.000 1.071 76 N CA 0.680 53.748 53.050 0.030 0.000 0.690 76 N CB -0.575 37.930 38.487 0.030 0.000 0.906 76 N HN 0.563 nan 8.380 nan 0.000 0.552 77 K N -0.543 119.849 120.400 -0.014 0.000 2.532 77 K HA 0.704 5.026 4.320 0.002 0.000 0.265 77 K C -0.787 175.655 176.600 -0.263 0.000 0.948 77 K CA -1.036 55.176 56.287 -0.126 0.000 0.842 77 K CB 1.248 33.623 32.500 -0.209 0.000 1.392 77 K HN 0.028 nan 8.250 nan 0.000 0.436 78 F N -0.712 118.878 119.950 -0.600 0.000 2.631 78 F HA 0.808 5.337 4.527 0.002 0.000 0.328 78 F C -1.116 174.287 175.800 -0.662 0.000 1.067 78 F CA -1.482 56.117 58.000 -0.668 0.000 0.969 78 F CB 0.774 39.612 39.000 -0.270 0.000 1.332 78 F HN 0.438 nan 8.300 nan 0.000 0.490 79 F N 0.606 120.806 119.950 0.415 0.000 2.675 79 F HA 0.780 5.309 4.527 0.002 0.000 0.324 79 F C -0.931 174.996 175.800 0.213 0.000 1.106 79 F CA -1.326 56.848 58.000 0.290 0.000 0.970 79 F CB 2.049 41.103 39.000 0.089 0.000 1.385 79 F HN 0.701 nan 8.300 nan 0.000 0.489 80 I N 0.782 121.356 120.570 0.006 0.000 2.775 80 I HA 0.367 4.539 4.170 0.002 0.000 0.295 80 I C -1.777 174.207 176.117 -0.223 0.000 1.287 80 I CA -0.291 60.867 61.300 -0.237 0.000 1.029 80 I CB 2.260 39.753 38.000 -0.846 0.000 1.282 80 I HN 0.784 nan 8.210 nan 0.000 0.426 81 Q N 6.330 126.058 119.800 -0.119 0.000 2.348 81 Q HA 0.850 5.191 4.340 0.002 0.000 0.271 81 Q C -1.853 174.084 176.000 -0.105 0.000 1.067 81 Q CA -0.631 55.100 55.803 -0.119 0.000 0.839 81 Q CB 2.553 31.247 28.738 -0.073 0.000 1.354 81 Q HN 0.654 nan 8.270 nan 0.000 0.447 82 V N -1.395 118.506 119.914 -0.022 0.000 3.236 82 V HA 0.776 4.897 4.120 0.002 0.000 0.287 82 V C -0.850 175.246 176.094 0.003 0.000 1.491 82 V CA -0.136 62.157 62.300 -0.011 0.000 1.037 82 V CB 1.191 33.000 31.823 -0.023 0.000 1.160 82 V HN 1.039 nan 8.190 nan 0.000 0.453 83 T N -1.370 113.193 114.554 0.015 0.000 2.618 83 T HA 0.476 4.828 4.350 0.002 0.000 0.286 83 T C 0.448 175.168 174.700 0.033 0.000 1.027 83 T CA 0.080 62.193 62.100 0.021 0.000 1.063 83 T CB 1.399 70.278 68.868 0.019 0.000 1.440 83 T HN 0.700 nan 8.240 nan 0.000 0.505 84 N N 0.287 119.010 118.700 0.037 0.000 2.309 84 N HA -0.000 4.741 4.740 0.002 0.000 0.182 84 N C 1.407 176.947 175.510 0.049 0.000 1.018 84 N CA 0.825 53.903 53.050 0.047 0.000 0.876 84 N CB -0.105 38.409 38.487 0.045 0.000 0.972 84 N HN 0.652 nan 8.380 nan 0.000 0.434 85 E N 0.212 120.437 120.200 0.042 0.000 2.516 85 E HA -0.079 4.272 4.350 0.002 0.000 0.199 85 E C 0.269 176.903 176.600 0.057 0.000 1.069 85 E CA 0.365 56.790 56.400 0.043 0.000 0.876 85 E CB 0.128 29.848 29.700 0.034 0.000 0.843 85 E HN 0.420 nan 8.360 nan 0.000 0.530 86 D N 0.443 120.888 120.400 0.075 0.000 2.350 86 D HA -0.014 4.627 4.640 0.002 0.000 0.213 86 D C 0.091 176.501 176.300 0.184 0.000 1.031 86 D CA 0.439 54.517 54.000 0.131 0.000 0.861 86 D CB 0.398 41.252 40.800 0.090 0.000 0.926 86 D HN -0.046 nan 8.370 nan 0.000 0.520 87 T N 1.574 116.197 114.554 0.115 0.000 2.769 87 T HA 0.474 4.825 4.350 0.002 0.000 0.293 87 T C 0.150 174.909 174.700 0.098 0.000 0.931 87 T CA -0.064 62.104 62.100 0.114 0.000 1.139 87 T CB 0.936 69.850 68.868 0.077 0.000 0.881 87 T HN 0.097 nan 8.240 nan 0.000 0.532 88 A N 3.965 126.874 122.820 0.148 0.000 2.467 88 A HA 0.762 5.084 4.320 0.002 0.000 0.301 88 A C -1.333 176.245 177.584 -0.010 0.000 1.126 88 A CA -0.986 51.039 52.037 -0.020 0.000 0.632 88 A CB 1.150 19.989 19.000 -0.268 0.000 1.331 88 A HN 0.697 nan 8.150 nan 0.000 0.482 89 M N 0.581 120.075 119.600 -0.176 0.000 2.238 89 M HA 0.713 5.194 4.480 0.002 0.000 0.350 89 M C -2.027 174.003 176.300 -0.450 0.000 1.138 89 M CA 0.001 55.169 55.300 -0.221 0.000 1.040 89 M CB 0.773 33.223 32.600 -0.250 0.000 1.639 89 M HN 0.537 nan 8.290 nan 0.000 0.451 90 Y N 4.067 124.176 120.300 -0.319 0.000 2.364 90 Y HA 0.582 5.134 4.550 0.002 0.000 0.340 90 Y C -1.388 174.396 175.900 -0.193 0.000 0.975 90 Y CA -0.362 57.649 58.100 -0.149 0.000 1.089 90 Y CB 1.385 39.813 38.460 -0.054 0.000 1.192 90 Y HN 0.545 nan 8.280 nan 0.000 0.454 91 Y N 1.275 121.787 120.300 0.353 0.000 2.499 91 Y HA 0.629 5.180 4.550 0.002 0.000 0.347 91 Y C -0.259 175.710 175.900 0.115 0.000 0.987 91 Y CA -1.700 56.557 58.100 0.262 0.000 1.044 91 Y CB 1.636 40.298 38.460 0.336 0.000 1.245 91 Y HN 0.694 nan 8.280 nan 0.000 0.461 92 c N 0.354 118.958 118.600 0.006 0.000 2.507 92 c HA 0.974 5.545 4.570 0.002 0.000 0.319 92 c C 0.007 173.888 174.090 -0.348 0.000 1.208 92 c CA -0.862 55.224 56.329 -0.404 0.000 1.619 92 c CB 0.493 42.491 42.510 -0.854 0.000 2.230 92 c HN 0.921 nan 8.230 nan 0.000 0.492 93 S N 1.897 117.271 115.700 -0.543 0.000 2.806 93 S HA 0.772 5.244 4.470 0.002 0.000 0.306 93 S C -1.169 173.136 174.600 -0.491 0.000 1.167 93 S CA -0.773 57.011 58.200 -0.694 0.000 0.847 93 S CB 1.615 63.876 63.200 -1.565 0.000 1.216 93 S HN 1.108 nan 8.310 nan 0.000 0.532 94 R N 0.548 120.817 120.500 -0.384 0.000 2.740 94 R HA 0.534 4.875 4.340 0.002 0.000 0.282 94 R C -1.375 174.922 176.300 -0.004 0.000 0.969 94 R CA -0.311 55.695 56.100 -0.157 0.000 0.918 94 R CB 1.824 32.033 30.300 -0.151 0.000 1.175 94 R HN 0.935 nan 8.270 nan 0.000 0.464 95 E N 2.638 122.919 120.200 0.135 0.000 2.272 95 E HA 0.158 4.509 4.350 0.002 0.000 0.269 95 E C -1.594 175.018 176.600 0.020 0.000 0.877 95 E CA -0.612 55.910 56.400 0.204 0.000 0.755 95 E CB 1.735 31.684 29.700 0.415 0.000 1.192 95 E HN 0.634 nan 8.360 nan 0.000 0.422 96 N N 2.088 120.722 118.700 -0.110 0.000 2.439 96 N HA 0.074 4.815 4.740 0.002 0.000 0.249 96 N C 0.103 175.531 175.510 -0.137 0.000 1.003 96 N CA -0.134 52.663 53.050 -0.421 0.000 0.942 96 N CB 0.593 38.870 38.487 -0.350 0.000 1.115 96 N HN 0.494 nan 8.380 nan 0.000 0.505 97 H N 3.107 122.029 119.070 -0.247 0.000 2.551 97 H HA 0.187 4.745 4.556 0.002 0.000 0.266 97 H C 1.230 176.458 175.328 -0.168 0.000 0.964 97 H CA 0.983 56.957 56.048 -0.123 0.000 1.180 97 H CB 0.481 30.218 29.762 -0.042 0.000 1.408 97 H HN 0.634 nan 8.280 nan 0.000 0.563 98 M N -1.425 117.957 119.600 -0.364 0.000 2.398 98 M HA 0.047 4.529 4.480 0.002 0.000 0.261 98 M C 0.764 176.835 176.300 -0.383 0.000 1.125 98 M CA 1.315 56.313 55.300 -0.504 0.000 1.183 98 M CB 0.053 32.192 32.600 -0.767 0.000 1.322 98 M HN 0.164 nan 8.290 nan 0.000 0.467 99 Y N -1.619 118.606 120.300 -0.125 0.000 2.524 99 Y HA 0.287 4.839 4.550 0.002 0.000 0.270 99 Y C 0.071 175.925 175.900 -0.078 0.000 1.094 99 Y CA -0.632 57.412 58.100 -0.093 0.000 1.276 99 Y CB -0.314 38.099 38.460 -0.078 0.000 1.130 99 Y HN -0.099 nan 8.280 nan 0.000 0.536 100 F N 2.864 122.825 119.950 0.019 0.000 2.464 100 F HA 0.193 4.721 4.527 0.002 0.000 0.353 100 F C 0.856 176.747 175.800 0.151 0.000 1.191 100 F CA -1.701 56.282 58.000 -0.028 0.000 1.147 100 F CB -0.045 38.871 39.000 -0.139 0.000 1.294 100 F HN 0.188 nan 8.300 nan 0.000 0.583 101 D N 0.294 120.837 120.400 0.238 0.000 2.305 101 D HA 0.042 4.684 4.640 0.002 0.000 0.206 101 D C 0.307 176.724 176.300 0.195 0.000 0.974 101 D CA 0.692 54.815 54.000 0.205 0.000 0.871 101 D CB 0.166 41.044 40.800 0.130 0.000 0.947 101 D HN 0.158 nan 8.370 nan 0.000 0.516 102 V N -0.401 119.570 119.914 0.094 0.000 2.823 102 V HA 0.548 4.669 4.120 0.002 0.000 0.312 102 V C -1.475 174.645 176.094 0.044 0.000 1.072 102 V CA -0.892 61.465 62.300 0.094 0.000 0.937 102 V CB 2.297 34.099 31.823 -0.035 0.000 1.013 102 V HN 0.074 nan 8.190 nan 0.000 0.430 103 W N 1.116 122.383 121.300 -0.056 0.000 3.097 103 W HA 0.694 5.355 4.660 0.002 0.000 0.335 103 W C 0.419 176.925 176.519 -0.022 0.000 1.114 103 W CA -0.473 56.831 57.345 -0.068 0.000 1.231 103 W CB 1.750 31.126 29.460 -0.139 0.000 1.388 103 W HN 0.832 nan 8.180 nan 0.000 0.485 104 G N 1.206 110.119 108.800 0.188 0.000 2.651 104 G HA2 0.284 4.245 3.960 0.002 0.000 0.260 104 G HA3 0.284 4.245 3.960 0.002 0.000 0.260 104 G C 0.648 175.722 174.900 0.290 0.000 1.216 104 G CA -0.152 45.052 45.100 0.174 0.000 0.913 104 G HN 0.550 nan 8.290 nan 0.000 0.535 105 Q N -0.544 119.385 119.800 0.214 0.000 2.135 105 Q HA 0.266 4.608 4.340 0.002 0.000 0.204 105 Q C 1.226 177.444 176.000 0.363 0.000 0.981 105 Q CA 1.006 56.948 55.803 0.233 0.000 0.856 105 Q CB -0.660 28.152 28.738 0.124 0.000 0.902 105 Q HN 1.880 nan 8.270 nan 0.000 0.425 106 G N -0.150 108.804 108.800 0.256 0.000 3.055 106 G HA2 0.012 3.973 3.960 0.002 0.000 0.686 106 G HA3 0.012 3.973 3.960 0.002 0.000 0.686 106 G C -0.303 174.586 174.900 -0.020 0.000 1.087 106 G CA -0.418 44.694 45.100 0.020 0.000 0.779 106 G HN 0.614 nan 8.290 nan 0.000 0.599 107 T N 0.002 114.554 114.554 -0.004 0.000 2.912 107 T HA 0.827 5.179 4.350 0.002 0.000 0.280 107 T C 0.527 175.224 174.700 -0.005 0.000 0.989 107 T CA -0.103 61.993 62.100 -0.007 0.000 0.995 107 T CB 1.929 70.793 68.868 -0.008 0.000 1.077 107 T HN 0.874 nan 8.240 nan 0.000 0.531 108 T N 0.918 115.464 114.554 -0.013 0.000 2.929 108 T HA 0.646 4.998 4.350 0.002 0.000 0.284 108 T C -0.664 174.037 174.700 0.002 0.000 1.014 108 T CA -0.658 61.444 62.100 0.002 0.000 1.051 108 T CB 1.286 70.135 68.868 -0.033 0.000 1.028 108 T HN 0.564 nan 8.240 nan 0.000 0.485 109 V N 2.273 122.211 119.914 0.039 0.000 2.711 109 V HA 0.483 4.604 4.120 0.002 0.000 0.304 109 V C -0.524 175.583 176.094 0.022 0.000 1.097 109 V CA -0.874 61.423 62.300 -0.004 0.000 0.906 109 V CB 2.340 34.128 31.823 -0.058 0.000 1.015 109 V HN 1.052 nan 8.190 nan 0.000 0.427 110 T N 3.644 118.188 114.554 -0.017 0.000 2.786 110 T HA 0.553 4.904 4.350 0.002 0.000 0.283 110 T C -0.402 174.315 174.700 0.028 0.000 0.992 110 T CA -0.516 61.583 62.100 -0.002 0.000 0.954 110 T CB 1.735 70.548 68.868 -0.091 0.000 0.934 110 T HN 0.323 nan 8.240 nan 0.000 0.440 111 V N 3.275 123.222 119.914 0.055 0.000 2.364 111 V HA 0.727 4.849 4.120 0.002 0.000 0.272 111 V C 0.229 176.382 176.094 0.099 0.000 1.036 111 V CA -0.127 62.208 62.300 0.057 0.000 0.880 111 V CB 0.878 32.729 31.823 0.046 0.000 0.991 111 V HN 0.986 nan 8.190 nan 0.000 0.460 112 S N 2.678 118.453 115.700 0.126 0.000 2.578 112 S HA 0.330 4.801 4.470 0.002 0.000 0.272 112 S C 0.689 175.366 174.600 0.128 0.000 1.145 112 S CA 0.090 58.391 58.200 0.167 0.000 0.835 112 S CB 2.008 65.424 63.200 0.360 0.000 1.104 112 S HN 0.775 nan 8.310 nan 0.000 0.458 113 S N 1.540 117.285 115.700 0.074 0.000 2.528 113 S HA 0.413 4.884 4.470 0.002 0.000 0.219 113 S C 1.045 175.647 174.600 0.004 0.000 0.985 113 S CA 0.285 58.505 58.200 0.032 0.000 0.914 113 S CB -0.323 62.880 63.200 0.005 0.000 0.776 113 S HN 1.092 nan 8.310 nan 0.000 0.526 114 A N 2.296 125.092 122.820 -0.039 0.000 2.409 114 A HA 0.356 4.678 4.320 0.002 0.000 0.246 114 A C 0.542 178.082 177.584 -0.074 0.000 1.099 114 A CA -0.051 51.849 52.037 -0.228 0.000 0.789 114 A CB 0.172 18.686 19.000 -0.810 0.000 1.053 114 A HN 0.222 nan 8.150 nan 0.000 0.503 115 K N 0.416 120.737 120.400 -0.132 0.000 2.130 115 K HA 0.327 4.649 4.320 0.002 0.000 0.268 115 K C -0.128 176.573 176.600 0.168 0.000 0.983 115 K CA 0.041 56.343 56.287 0.025 0.000 0.893 115 K CB 1.054 33.545 32.500 -0.016 0.000 1.066 115 K HN 0.846 nan 8.250 nan 0.000 0.450 116 T N 0.555 115.259 114.554 0.251 0.000 2.779 116 T HA 0.249 4.600 4.350 0.002 0.000 0.296 116 T C -0.217 174.641 174.700 0.263 0.000 0.938 116 T CA -0.230 62.082 62.100 0.353 0.000 1.119 116 T CB 0.263 69.284 68.868 0.255 0.000 0.891 116 T HN 0.384 nan 8.240 nan 0.000 0.526 117 T N 7.388 122.123 114.554 0.302 0.000 2.841 117 T HA 0.571 4.922 4.350 0.002 0.000 0.283 117 T C -2.576 172.255 174.700 0.219 0.000 1.000 117 T CA -1.253 60.964 62.100 0.194 0.000 0.977 117 T CB 1.904 70.848 68.868 0.126 0.000 0.979 117 T HN 0.566 nan 8.240 nan 0.000 0.446 118 P HA 0.376 nan 4.420 nan 0.000 0.276 118 P C -2.834 174.481 177.300 0.026 0.000 1.252 118 P CA -1.840 61.333 63.100 0.122 0.000 0.802 118 P CB 0.065 31.837 31.700 0.120 0.000 1.035 119 P HA 0.202 nan 4.420 nan 0.000 0.290 119 P C -0.693 176.548 177.300 -0.098 0.000 1.275 119 P CA -0.401 62.669 63.100 -0.049 0.000 0.841 119 P CB 0.827 32.420 31.700 -0.178 0.000 1.042 120 S N 0.934 116.542 115.700 -0.152 0.000 2.457 120 S HA 0.351 4.822 4.470 0.002 0.000 0.289 120 S C 0.102 174.344 174.600 -0.596 0.000 1.163 120 S CA -0.576 57.391 58.200 -0.388 0.000 1.078 120 S CB 0.554 63.462 63.200 -0.487 0.000 0.987 120 S HN 0.205 nan 8.310 nan 0.000 0.482 121 V N 4.682 124.282 119.914 -0.525 0.000 2.394 121 V HA 0.417 4.539 4.120 0.002 0.000 0.282 121 V C -1.214 174.650 176.094 -0.384 0.000 1.031 121 V CA -0.618 61.461 62.300 -0.369 0.000 0.881 121 V CB 0.326 32.027 31.823 -0.204 0.000 0.982 121 V HN 0.750 nan 8.190 nan 0.000 0.451 122 Y N 5.921 126.237 120.300 0.026 0.000 2.376 122 Y HA 0.538 5.090 4.550 0.002 0.000 0.340 122 Y C -2.199 173.730 175.900 0.050 0.000 0.965 122 Y CA -3.219 54.901 58.100 0.034 0.000 1.078 122 Y CB 2.075 40.558 38.460 0.038 0.000 1.193 122 Y HN 0.429 nan 8.280 nan 0.000 0.452 123 P HA 0.278 nan 4.420 nan 0.000 0.278 123 P C -1.005 176.393 177.300 0.164 0.000 1.238 123 P CA -0.171 63.030 63.100 0.168 0.000 0.794 123 P CB 1.588 33.368 31.700 0.134 0.000 0.955 124 L N 2.214 123.541 121.223 0.173 0.000 2.345 124 L HA 0.625 4.967 4.340 0.002 0.000 0.274 124 L C 0.177 177.116 176.870 0.115 0.000 0.999 124 L CA -0.712 54.207 54.840 0.133 0.000 0.849 124 L CB 1.592 43.738 42.059 0.144 0.000 1.220 124 L HN 0.377 nan 8.230 nan 0.000 0.422 125 A N 4.448 127.318 122.820 0.084 0.000 2.330 125 A HA 0.885 5.207 4.320 0.002 0.000 0.327 125 A C -2.541 175.071 177.584 0.046 0.000 1.155 125 A CA -1.611 50.466 52.037 0.066 0.000 0.803 125 A CB 0.797 19.833 19.000 0.060 0.000 1.208 125 A HN 0.414 nan 8.150 nan 0.000 0.477 126 P HA 0.197 nan 4.420 nan 0.000 0.263 126 P C 0.487 177.800 177.300 0.022 0.000 1.195 126 P CA 0.396 63.510 63.100 0.024 0.000 0.762 126 P CB 0.512 32.222 31.700 0.017 0.000 0.799 127 G N 2.860 111.671 108.800 0.018 0.000 2.298 127 G HA2 0.208 4.169 3.960 0.002 0.000 0.263 127 G HA3 0.208 4.169 3.960 0.002 0.000 0.263 127 G C 0.382 175.289 174.900 0.011 0.000 1.229 127 G CA -0.202 44.906 45.100 0.014 0.000 0.976 127 G HN 0.623 nan 8.290 nan 0.000 0.459 128 S N -0.638 115.069 115.700 0.011 0.000 3.348 128 S HA -0.079 4.393 4.470 0.002 0.000 0.366 128 S C 0.530 175.135 174.600 0.008 0.000 0.953 128 S CA 0.538 58.744 58.200 0.009 0.000 1.255 128 S CB -1.603 61.601 63.200 0.007 0.000 0.906 128 S HN 2.176 nan 8.310 nan 0.000 0.495 129 A N -0.409 122.416 122.820 0.009 0.000 2.768 129 A HA 0.788 5.110 4.320 0.002 0.000 0.299 129 A C 0.181 177.769 177.584 0.006 0.000 1.171 129 A CA 0.004 52.045 52.037 0.007 0.000 0.759 129 A CB 0.567 19.571 19.000 0.006 0.000 1.267 129 A HN 1.462 nan 8.150 nan 0.000 0.421 134 T N -0.092 114.463 114.554 0.000 0.000 3.688 134 T HA 0.295 4.647 4.350 0.002 0.000 0.307 134 T C 0.617 175.317 174.700 -0.001 0.000 1.382 134 T CA -0.063 62.037 62.100 0.001 0.000 1.136 134 T CB -0.058 68.810 68.868 0.001 0.000 1.207 134 T HN 0.423 nan 8.240 nan 0.000 0.854 135 N N 2.237 120.936 118.700 -0.001 0.000 1.191 135 N HA -0.300 4.441 4.740 0.002 0.000 0.120 135 N C 0.957 176.464 175.510 -0.004 0.000 0.826 135 N CA 1.855 54.904 53.050 -0.002 0.000 0.876 135 N CB -1.299 37.188 38.487 -0.001 0.000 1.050 135 N HN 0.655 nan 8.380 nan 0.000 0.603 136 S N -0.764 114.933 115.700 -0.005 0.000 2.603 136 S HA 0.414 4.886 4.470 0.002 0.000 0.232 136 S C 0.478 175.071 174.600 -0.012 0.000 1.016 136 S CA -0.342 57.853 58.200 -0.008 0.000 0.976 136 S CB 0.510 63.705 63.200 -0.008 0.000 0.921 136 S HN 0.399 nan 8.310 nan 0.000 0.516 137 M N 2.610 122.202 119.600 -0.013 0.000 2.535 137 M HA 0.595 5.076 4.480 0.002 0.000 0.314 137 M C -1.058 175.229 176.300 -0.021 0.000 1.153 137 M CA -0.803 54.485 55.300 -0.021 0.000 0.924 137 M CB 1.970 34.557 32.600 -0.020 0.000 1.710 137 M HN 0.103 nan 8.290 nan 0.000 0.451 138 V N -0.508 119.387 119.914 -0.032 0.000 2.735 138 V HA 0.770 4.891 4.120 0.002 0.000 0.310 138 V C -0.149 175.916 176.094 -0.049 0.000 1.061 138 V CA -0.589 61.693 62.300 -0.029 0.000 0.913 138 V CB 1.634 33.442 31.823 -0.026 0.000 1.005 138 V HN 0.843 nan 8.190 nan 0.000 0.428 139 T N 5.047 119.580 114.554 -0.036 0.000 2.867 139 T HA 0.851 5.203 4.350 0.002 0.000 0.282 139 T C -0.638 174.035 174.700 -0.046 0.000 1.000 139 T CA -0.174 61.896 62.100 -0.051 0.000 1.042 139 T CB 1.205 70.071 68.868 -0.004 0.000 0.973 139 T HN 0.532 nan 8.240 nan 0.000 0.465 140 L N 1.338 122.504 121.223 -0.095 0.000 2.359 140 L HA 0.936 5.277 4.340 0.002 0.000 0.256 140 L C 0.464 177.328 176.870 -0.010 0.000 1.026 140 L CA -0.547 54.271 54.840 -0.035 0.000 0.828 140 L CB 2.160 44.189 42.059 -0.049 0.000 1.406 140 L HN 0.845 nan 8.230 nan 0.000 0.413 141 G N -1.231 107.682 108.800 0.188 0.000 2.663 141 G HA2 0.634 4.595 3.960 0.002 0.000 0.299 141 G HA3 0.634 4.595 3.960 0.002 0.000 0.299 141 G C -2.090 173.097 174.900 0.478 0.000 1.372 141 G CA -0.456 44.864 45.100 0.367 0.000 0.781 141 G HN 0.616 nan 8.290 nan 0.000 0.491 142 c N 0.098 118.957 118.600 0.430 0.000 2.547 142 c HA 0.720 5.291 4.570 0.002 0.000 0.313 142 c C -0.588 173.622 174.090 0.200 0.000 1.191 142 c CA -0.754 55.717 56.329 0.235 0.000 1.474 142 c CB 1.194 43.740 42.510 0.059 0.000 2.081 142 c HN 0.674 nan 8.230 nan 0.000 0.476 143 L N 4.094 125.421 121.223 0.172 0.000 2.272 143 L HA 0.696 5.038 4.340 0.002 0.000 0.289 143 L C -0.934 175.998 176.870 0.103 0.000 1.032 143 L CA 0.077 55.025 54.840 0.179 0.000 0.810 143 L CB 1.380 43.595 42.059 0.261 0.000 1.205 143 L HN 0.516 nan 8.230 nan 0.000 0.422 144 V N 6.474 126.453 119.914 0.109 0.000 2.325 144 V HA 0.384 4.506 4.120 0.002 0.000 0.280 144 V C 0.017 176.216 176.094 0.175 0.000 1.016 144 V CA -0.683 61.655 62.300 0.063 0.000 0.818 144 V CB 1.637 33.488 31.823 0.046 0.000 1.019 144 V HN 0.707 nan 8.190 nan 0.000 0.434 145 K N 2.965 123.431 120.400 0.109 0.000 2.221 145 K HA 0.628 4.949 4.320 0.002 0.000 0.258 145 K C 0.786 177.461 176.600 0.126 0.000 0.944 145 K CA 0.239 56.614 56.287 0.147 0.000 0.823 145 K CB 1.582 34.203 32.500 0.202 0.000 1.113 145 K HN 0.881 nan 8.250 nan 0.000 0.431 146 G N 3.213 112.052 108.800 0.064 0.000 2.225 146 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 146 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 146 G C -0.630 174.297 174.900 0.045 0.000 1.060 146 G CA 0.894 46.005 45.100 0.017 0.000 0.833 146 G HN 0.648 nan 8.290 nan 0.000 0.498 147 Y N -2.306 118.015 120.300 0.034 0.000 2.596 147 Y HA 0.895 5.446 4.550 0.002 0.000 0.326 147 Y C -0.281 175.763 175.900 0.241 0.000 1.167 147 Y CA -2.861 55.205 58.100 -0.057 0.000 1.246 147 Y CB 1.351 39.540 38.460 -0.452 0.000 1.347 147 Y HN 0.445 nan 8.280 nan 0.000 0.515 148 F N 1.248 121.368 119.950 0.283 0.000 2.672 148 F HA 0.591 5.119 4.527 0.002 0.000 0.311 148 F C -3.072 172.984 175.800 0.427 0.000 1.113 148 F CA -2.331 55.892 58.000 0.371 0.000 0.996 148 F CB 2.028 41.148 39.000 0.200 0.000 1.286 148 F HN 0.379 nan 8.300 nan 0.000 0.441 149 P HA 0.202 nan 4.420 nan 0.000 0.289 149 P C -0.722 176.555 177.300 -0.039 0.000 1.299 149 P CA -0.250 62.545 63.100 -0.510 0.000 0.766 149 P CB 0.637 32.082 31.700 -0.424 0.000 1.226 150 E N 0.513 120.538 120.200 -0.293 0.000 2.409 150 E HA 0.145 4.497 4.350 0.002 0.000 0.257 150 E C -1.879 174.674 176.600 -0.078 0.000 1.150 150 E CA -0.793 55.476 56.400 -0.219 0.000 0.942 150 E CB -0.312 29.167 29.700 -0.368 0.000 0.979 150 E HN 0.432 nan 8.360 nan 0.000 0.447 151 P HA 0.410 nan 4.420 nan 0.000 0.295 151 P C -1.104 176.159 177.300 -0.061 0.000 1.303 151 P CA -0.593 62.475 63.100 -0.054 0.000 0.907 151 P CB 1.755 33.417 31.700 -0.064 0.000 1.322 152 V N -0.508 119.332 119.914 -0.122 0.000 2.789 152 V HA 0.402 4.524 4.120 0.002 0.000 0.311 152 V C 0.127 176.153 176.094 -0.114 0.000 1.073 152 V CA -0.323 61.866 62.300 -0.184 0.000 0.921 152 V CB 2.130 33.697 31.823 -0.426 0.000 1.009 152 V HN 0.577 nan 8.190 nan 0.000 0.426 153 T N 3.336 117.827 114.554 -0.104 0.000 2.867 153 T HA 0.693 5.045 4.350 0.002 0.000 0.282 153 T C -0.600 174.040 174.700 -0.100 0.000 1.000 153 T CA -0.130 61.922 62.100 -0.079 0.000 1.042 153 T CB 1.618 70.445 68.868 -0.067 0.000 0.973 153 T HN 0.626 nan 8.240 nan 0.000 0.465 163 S N -0.242 115.471 115.700 0.022 0.000 3.549 163 S HA -0.143 4.329 4.470 0.002 0.000 0.366 163 S C 1.381 175.993 174.600 0.021 0.000 1.012 163 S CA 1.681 59.885 58.200 0.005 0.000 1.141 163 S CB -1.453 61.747 63.200 0.000 0.000 0.910 163 S HN 1.102 nan 8.310 nan 0.000 0.471 164 G N -0.708 108.117 108.800 0.043 0.000 2.234 164 G HA2 -0.343 3.619 3.960 0.002 0.000 0.235 164 G HA3 -0.343 3.619 3.960 0.002 0.000 0.235 164 G C 0.912 175.841 174.900 0.049 0.000 0.997 164 G CA 0.555 45.681 45.100 0.043 0.000 0.623 164 G HN 0.953 nan 8.290 nan 0.000 0.514 165 S N 0.162 115.893 115.700 0.053 0.000 2.402 165 S HA 0.187 4.658 4.470 0.002 0.000 0.229 165 S C 1.080 175.707 174.600 0.044 0.000 1.021 165 S CA 0.637 58.862 58.200 0.043 0.000 0.974 165 S CB -0.030 63.194 63.200 0.041 0.000 0.800 165 S HN 0.501 nan 8.310 nan 0.000 0.484 166 L N 1.947 123.214 121.223 0.073 0.000 2.257 166 L HA 0.331 4.672 4.340 0.002 0.000 0.290 166 L C 0.379 177.273 176.870 0.039 0.000 1.044 166 L CA -0.234 54.631 54.840 0.042 0.000 0.810 166 L CB 1.284 43.373 42.059 0.050 0.000 1.193 166 L HN 0.115 nan 8.230 nan 0.000 0.425 167 S N 0.087 115.788 115.700 0.002 0.000 2.524 167 S HA 0.099 4.571 4.470 0.002 0.000 0.222 167 S C 0.587 175.163 174.600 -0.040 0.000 1.040 167 S CA -0.274 57.923 58.200 -0.004 0.000 0.915 167 S CB 0.684 63.884 63.200 0.000 0.000 0.831 167 S HN 0.633 nan 8.310 nan 0.000 0.492 168 S N 1.368 117.030 115.700 -0.062 0.000 2.475 168 S HA 0.767 5.238 4.470 0.002 0.000 0.298 168 S C 0.397 174.910 174.600 -0.145 0.000 1.119 168 S CA -0.351 57.797 58.200 -0.087 0.000 1.085 168 S CB 1.418 64.581 63.200 -0.062 0.000 1.028 168 S HN 0.720 nan 8.310 nan 0.000 0.489 172 H N 2.492 121.483 119.070 -0.132 0.000 2.806 172 H HA 0.761 5.318 4.556 0.002 0.000 0.367 172 H C -0.706 174.412 175.328 -0.351 0.000 1.136 172 H CA -0.332 55.531 56.048 -0.310 0.000 1.178 172 H CB 2.300 31.747 29.762 -0.526 0.000 1.718 172 H HN 0.642 nan 8.280 nan 0.000 0.540 173 T N 3.303 117.691 114.554 -0.277 0.000 2.965 173 T HA 0.397 4.749 4.350 0.002 0.000 0.306 173 T C -1.396 173.194 174.700 -0.184 0.000 0.991 173 T CA -0.661 61.362 62.100 -0.129 0.000 1.001 173 T CB -0.034 68.849 68.868 0.026 0.000 0.984 173 T HN 0.299 nan 8.240 nan 0.000 0.446 174 F N 5.383 125.405 119.950 0.121 0.000 2.384 174 F HA 0.487 5.015 4.527 0.002 0.000 0.338 174 F C -1.608 174.246 175.800 0.091 0.000 1.103 174 F CA -2.400 55.656 58.000 0.094 0.000 1.157 174 F CB 0.309 39.364 39.000 0.091 0.000 1.167 174 F HN 0.336 nan 8.300 nan 0.000 0.529 175 P HA 0.024 nan 4.420 nan 0.000 0.264 175 P C -0.569 176.847 177.300 0.193 0.000 1.183 175 P CA -0.067 63.135 63.100 0.171 0.000 0.763 175 P CB 0.358 32.140 31.700 0.136 0.000 0.807 176 A N 3.096 126.019 122.820 0.170 0.000 2.462 176 A HA 0.324 4.646 4.320 0.002 0.000 0.243 176 A C -0.008 177.719 177.584 0.239 0.000 1.076 176 A CA 0.030 52.194 52.037 0.211 0.000 0.773 176 A CB 0.130 19.207 19.000 0.128 0.000 1.010 176 A HN 0.437 nan 8.150 nan 0.000 0.493 177 V N 3.934 123.993 119.914 0.242 0.000 2.823 177 V HA 0.556 4.678 4.120 0.002 0.000 0.312 177 V C -0.414 175.751 176.094 0.118 0.000 1.072 177 V CA -0.881 61.522 62.300 0.172 0.000 0.937 177 V CB 1.816 33.700 31.823 0.103 0.000 1.013 177 V HN 0.842 nan 8.190 nan 0.000 0.430 178 L N 4.602 125.826 121.223 0.001 0.000 2.350 178 L HA 0.547 4.888 4.340 0.002 0.000 0.275 178 L C -0.156 176.641 176.870 -0.122 0.000 1.099 178 L CA -0.259 54.473 54.840 -0.180 0.000 0.808 178 L CB 1.346 43.272 42.059 -0.221 0.000 1.149 178 L HN 0.619 nan 8.230 nan 0.000 0.442 179 Q N 3.089 122.795 119.800 -0.157 0.000 2.928 179 Q HA 0.269 4.610 4.340 0.002 0.000 0.353 179 Q C -0.422 175.505 176.000 -0.122 0.000 0.870 179 Q CA -0.159 55.582 55.803 -0.103 0.000 0.963 179 Q CB 1.371 30.063 28.738 -0.078 0.000 1.419 179 Q HN 0.861 nan 8.270 nan 0.000 0.396 184 L N 0.851 121.893 121.223 -0.300 0.000 2.422 184 L HA 0.441 4.782 4.340 0.002 0.000 0.264 184 L C -1.136 175.533 176.870 -0.335 0.000 0.984 184 L CA -0.824 53.870 54.840 -0.244 0.000 0.819 184 L CB 2.221 44.190 42.059 -0.149 0.000 1.330 184 L HN -0.166 nan 8.230 nan 0.000 0.410 185 Y N 0.652 120.763 120.300 -0.315 0.000 2.334 185 Y HA 0.474 5.025 4.550 0.002 0.000 0.328 185 Y C 0.464 176.133 175.900 -0.385 0.000 1.130 185 Y CA -0.209 57.614 58.100 -0.463 0.000 1.163 185 Y CB 1.991 39.871 38.460 -0.968 0.000 1.207 185 Y HN 0.363 nan 8.280 nan 0.000 0.471 186 T N 4.562 119.133 114.554 0.030 0.000 2.863 186 T HA 0.673 5.024 4.350 0.002 0.000 0.285 186 T C -1.358 173.461 174.700 0.199 0.000 1.009 186 T CA -0.680 61.485 62.100 0.108 0.000 0.989 186 T CB 1.351 70.268 68.868 0.081 0.000 1.004 186 T HN 0.555 nan 8.240 nan 0.000 0.455 187 L N 1.661 123.040 121.223 0.260 0.000 2.409 187 L HA 0.880 5.221 4.340 0.002 0.000 0.255 187 L C -1.286 175.721 176.870 0.229 0.000 1.027 187 L CA -0.407 54.590 54.840 0.263 0.000 0.834 187 L CB 2.167 44.418 42.059 0.320 0.000 1.426 187 L HN 0.820 nan 8.230 nan 0.000 0.411 188 S N 0.707 116.577 115.700 0.285 0.000 2.570 188 S HA 0.782 5.254 4.470 0.002 0.000 0.270 188 S C -1.197 173.722 174.600 0.532 0.000 1.149 188 S CA -0.687 57.696 58.200 0.306 0.000 0.837 188 S CB 1.592 64.884 63.200 0.153 0.000 1.124 188 S HN 0.767 nan 8.310 nan 0.000 0.465 189 S N 0.663 116.661 115.700 0.497 0.000 2.556 189 S HA 0.845 5.317 4.470 0.002 0.000 0.271 189 S C -1.057 173.864 174.600 0.534 0.000 1.135 189 S CA -0.222 58.288 58.200 0.516 0.000 0.858 189 S CB 1.542 65.021 63.200 0.465 0.000 1.114 189 S HN 1.502 nan 8.310 nan 0.000 0.468 190 S N 1.928 117.856 115.700 0.380 0.000 2.568 190 S HA 0.882 5.353 4.470 0.002 0.000 0.293 190 S C -1.338 173.123 174.600 -0.231 0.000 1.089 190 S CA -0.581 57.714 58.200 0.159 0.000 0.945 190 S CB 1.480 64.835 63.200 0.259 0.000 1.077 190 S HN 0.895 nan 8.310 nan 0.000 0.485 191 V N 1.665 121.267 119.914 -0.521 0.000 2.686 191 V HA 0.556 4.677 4.120 0.002 0.000 0.306 191 V C -0.070 175.794 176.094 -0.384 0.000 1.065 191 V CA -0.584 61.335 62.300 -0.634 0.000 0.894 191 V CB 1.912 33.142 31.823 -0.989 0.000 1.004 191 V HN 1.012 nan 8.190 nan 0.000 0.424 192 T N 3.582 117.975 114.554 -0.269 0.000 2.837 192 T HA 0.693 5.045 4.350 0.002 0.000 0.285 192 T C -0.790 173.815 174.700 -0.158 0.000 0.984 192 T CA -0.152 61.849 62.100 -0.165 0.000 1.049 192 T CB 1.468 70.274 68.868 -0.102 0.000 0.947 192 T HN 0.477 nan 8.240 nan 0.000 0.472 193 V N 6.368 126.211 119.914 -0.119 0.000 2.971 193 V HA 0.542 4.663 4.120 0.002 0.000 0.309 193 V C -2.380 173.679 176.094 -0.059 0.000 1.130 193 V CA -2.389 59.854 62.300 -0.096 0.000 0.964 193 V CB 2.832 34.584 31.823 -0.117 0.000 1.029 193 V HN 0.680 nan 8.190 nan 0.000 0.427 194 P HA 0.090 nan 4.420 nan 0.000 0.268 194 P C -0.049 177.237 177.300 -0.023 0.000 1.205 194 P CA 0.071 63.154 63.100 -0.028 0.000 0.771 194 P CB 0.530 32.217 31.700 -0.022 0.000 0.858 195 S N 0.696 116.386 115.700 -0.017 0.000 3.544 195 S HA 0.256 4.727 4.470 0.002 0.000 0.227 195 S C 0.417 175.012 174.600 -0.008 0.000 1.387 195 S CA -0.425 57.767 58.200 -0.013 0.000 1.182 195 S CB -1.307 61.887 63.200 -0.010 0.000 1.243 195 S HN 0.512 nan 8.310 nan 0.000 0.467 199 R N 1.243 121.743 120.500 -0.000 0.000 2.480 199 R HA 0.616 4.957 4.340 0.002 0.000 0.306 199 R C -2.839 173.464 176.300 0.005 0.000 0.958 199 R CA -1.837 54.267 56.100 0.006 0.000 0.861 199 R CB 2.127 32.427 30.300 -0.000 0.000 1.171 199 R HN -0.019 nan 8.270 nan 0.000 0.445 203 E N 1.938 122.148 120.200 0.017 0.000 2.232 203 E HA 0.531 4.883 4.350 0.002 0.000 0.265 203 E C -1.010 175.608 176.600 0.030 0.000 1.001 203 E CA -0.434 55.978 56.400 0.021 0.000 0.870 203 E CB 1.150 30.861 29.700 0.017 0.000 1.175 203 E HN 0.160 nan 8.360 nan 0.000 0.407 204 T N 0.811 115.387 114.554 0.038 0.000 2.832 204 T HA 0.293 4.644 4.350 0.002 0.000 0.296 204 T C -0.206 174.541 174.700 0.077 0.000 0.968 204 T CA -0.534 61.598 62.100 0.053 0.000 1.107 204 T CB 0.647 69.543 68.868 0.047 0.000 0.916 204 T HN 0.071 nan 8.240 nan 0.000 0.517 205 V N 3.260 123.240 119.914 0.110 0.000 2.588 205 V HA 0.652 4.773 4.120 0.002 0.000 0.304 205 V C 0.171 176.415 176.094 0.249 0.000 1.042 205 V CA -0.511 61.902 62.300 0.189 0.000 0.877 205 V CB 2.213 34.131 31.823 0.157 0.000 0.996 205 V HN 1.052 nan 8.190 nan 0.000 0.425 209 N N 0.757 119.171 118.700 -0.477 0.000 2.448 209 N HA 0.652 5.393 4.740 0.002 0.000 0.279 209 N C -0.766 174.596 175.510 -0.246 0.000 1.025 209 N CA -0.483 52.408 53.050 -0.266 0.000 0.898 209 N CB 2.130 40.506 38.487 -0.184 0.000 1.303 209 N HN 1.299 nan 8.380 nan 0.000 0.495 210 V N 0.232 120.027 119.914 -0.198 0.000 2.604 210 V HA 0.984 5.106 4.120 0.002 0.000 0.305 210 V C -1.088 174.928 176.094 -0.129 0.000 1.043 210 V CA -0.688 61.508 62.300 -0.174 0.000 0.888 210 V CB 1.329 33.039 31.823 -0.189 0.000 0.995 210 V HN 0.759 nan 8.190 nan 0.000 0.429 211 A N 4.501 127.253 122.820 -0.113 0.000 2.374 211 A HA 0.724 5.045 4.320 0.002 0.000 0.305 211 A C -0.881 176.669 177.584 -0.057 0.000 1.053 211 A CA -0.491 51.499 52.037 -0.077 0.000 0.726 211 A CB 1.213 20.168 19.000 -0.076 0.000 1.229 211 A HN 1.355 nan 8.150 nan 0.000 0.431 212 H N 4.396 123.376 119.070 -0.151 0.000 2.448 212 H HA 0.296 4.854 4.556 0.002 0.000 0.237 212 H C -2.416 172.853 175.328 -0.098 0.000 1.391 212 H CA -1.642 54.302 56.048 -0.173 0.000 1.477 212 H CB 1.397 31.031 29.762 -0.213 0.000 1.520 212 H HN 0.359 nan 8.280 nan 0.000 0.502 213 P HA -0.141 nan 4.420 nan 0.000 0.216 213 P C 1.441 178.569 177.300 -0.285 0.000 1.150 213 P CA 1.813 64.779 63.100 -0.224 0.000 0.843 213 P CB 0.141 31.745 31.700 -0.161 0.000 0.787 214 A N -0.490 122.051 122.820 -0.466 0.000 2.186 214 A HA -0.130 4.191 4.320 0.002 0.000 0.219 214 A C 1.818 179.295 177.584 -0.178 0.000 1.159 214 A CA 2.032 53.888 52.037 -0.301 0.000 0.680 214 A CB -1.037 17.792 19.000 -0.286 0.000 0.787 214 A HN 0.368 nan 8.150 nan 0.000 0.467 215 S N -3.271 112.322 115.700 -0.178 0.000 2.847 215 S HA 0.266 4.738 4.470 0.002 0.000 0.254 215 S C 0.463 175.059 174.600 -0.007 0.000 1.039 215 S CA 0.673 58.871 58.200 -0.003 0.000 1.113 215 S CB -0.288 63.002 63.200 0.149 0.000 1.092 215 S HN 0.869 nan 8.310 nan 0.000 0.620 216 S N 1.209 116.876 115.700 -0.055 0.000 3.581 216 S HA -0.146 4.325 4.470 0.002 0.000 0.354 216 S C 0.172 174.765 174.600 -0.012 0.000 1.059 216 S CA 1.039 59.216 58.200 -0.037 0.000 1.060 216 S CB -2.579 60.604 63.200 -0.028 0.000 0.908 216 S HN 0.773 nan 8.310 nan 0.000 0.475 217 T N 2.149 116.707 114.554 0.007 0.000 2.837 217 T HA 0.579 4.930 4.350 0.002 0.000 0.285 217 T C -0.006 174.687 174.700 -0.012 0.000 0.984 217 T CA -0.499 61.610 62.100 0.015 0.000 1.049 217 T CB 1.326 70.231 68.868 0.063 0.000 0.947 217 T HN 0.094 nan 8.240 nan 0.000 0.472 218 K N 2.601 122.984 120.400 -0.029 0.000 2.581 218 K HA 0.526 4.847 4.320 0.002 0.000 0.249 218 K C -1.623 174.945 176.600 -0.053 0.000 0.966 218 K CA -0.660 55.599 56.287 -0.047 0.000 0.811 218 K CB 1.765 34.239 32.500 -0.044 0.000 1.223 218 K HN 0.552 nan 8.250 nan 0.000 0.438 219 V N 1.854 121.723 119.914 -0.074 0.000 2.760 219 V HA 0.651 4.772 4.120 0.002 0.000 0.309 219 V C -1.326 174.709 176.094 -0.099 0.000 1.077 219 V CA -0.649 61.605 62.300 -0.076 0.000 0.910 219 V CB 2.085 33.860 31.823 -0.079 0.000 1.008 219 V HN 0.630 nan 8.190 nan 0.000 0.424 220 D N 3.571 123.922 120.400 -0.083 0.000 2.198 220 D HA 0.711 5.352 4.640 0.002 0.000 0.247 220 D C -0.841 175.412 176.300 -0.079 0.000 1.010 220 D CA -0.297 53.647 54.000 -0.094 0.000 0.880 220 D CB 2.042 42.803 40.800 -0.065 0.000 1.209 220 D HN 0.595 nan 8.370 nan 0.000 0.451 221 K N 0.859 121.203 120.400 -0.092 0.000 2.581 221 K HA 0.224 4.546 4.320 0.002 0.000 0.249 221 K C -1.065 175.522 176.600 -0.022 0.000 0.966 221 K CA -0.625 55.631 56.287 -0.051 0.000 0.811 221 K CB 1.765 34.229 32.500 -0.061 0.000 1.223 221 K HN 0.210 nan 8.250 nan 0.000 0.438 222 K N 4.762 125.175 120.400 0.022 0.000 2.156 222 K HA 0.380 4.701 4.320 0.002 0.000 0.271 222 K C -0.435 176.218 176.600 0.087 0.000 0.995 222 K CA -0.628 55.694 56.287 0.059 0.000 0.890 222 K CB 0.671 33.199 32.500 0.046 0.000 1.073 222 K HN 0.459 nan 8.250 nan 0.000 0.454 223 I N 6.280 126.929 120.570 0.133 0.000 2.291 223 I HA 0.082 4.254 4.170 0.002 0.000 0.292 223 I C 0.395 176.568 176.117 0.094 0.000 1.064 223 I CA -0.636 60.745 61.300 0.136 0.000 1.269 223 I CB 0.267 38.380 38.000 0.188 0.000 1.418 223 I HN 0.388 nan 8.210 nan 0.000 0.485 224 V N 6.109 126.067 119.914 0.074 0.000 2.743 224 V HA 0.649 4.770 4.120 0.002 0.000 0.301 224 V C -2.204 173.920 176.094 0.050 0.000 1.057 224 V CA -1.801 60.532 62.300 0.055 0.000 1.006 224 V CB 0.650 32.500 31.823 0.045 0.000 1.024 224 V HN 0.511 nan 8.190 nan 0.000 0.473 225 P HA 0.239 nan 4.420 nan 0.000 0.270 225 P C -0.158 177.160 177.300 0.030 0.000 1.227 225 P CA -0.234 62.885 63.100 0.032 0.000 0.788 225 P CB 0.452 32.166 31.700 0.025 0.000 0.926 226 R N 0.000 120.515 120.500 0.025 0.000 2.786 226 R HA 0.000 4.341 4.340 0.002 0.000 0.208 226 R CA 0.000 56.113 56.100 0.022 0.000 0.921 226 R CB 0.000 30.311 30.300 0.019 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535