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 2hrp_1_N DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFM RFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTALY YcARSGGIEM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.237 176.300 -0.106 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 2 V N 0.896 120.619 119.914 -0.318 0.000 2.617 2 V HA 0.184 4.308 4.120 0.007 0.000 0.304 2 V C 0.237 176.186 176.094 -0.242 0.000 1.040 2 V CA 0.958 62.981 62.300 -0.462 0.000 1.149 2 V CB 0.479 31.470 31.823 -1.387 0.000 0.914 2 V HN 0.443 nan 8.190 nan 0.000 0.487 3 Q N 4.833 124.612 119.800 -0.035 0.000 2.305 3 Q HA 0.599 4.943 4.340 0.007 0.000 0.271 3 Q C -1.893 174.149 176.000 0.070 0.000 1.046 3 Q CA -0.522 55.292 55.803 0.018 0.000 0.798 3 Q CB 1.697 30.450 28.738 0.026 0.000 1.286 3 Q HN 0.517 nan 8.270 nan 0.000 0.435 4 L N 4.494 125.753 121.223 0.060 0.000 2.372 4 L HA 0.591 4.935 4.340 0.007 0.000 0.274 4 L C -1.291 175.613 176.870 0.057 0.000 0.988 4 L CA -0.600 54.275 54.840 0.058 0.000 0.833 4 L CB 1.898 43.989 42.059 0.055 0.000 1.236 4 L HN 0.615 nan 8.230 nan 0.000 0.410 5 V N 3.251 123.183 119.914 0.029 0.000 2.325 5 V HA 0.396 4.520 4.120 0.007 0.000 0.280 5 V C 0.025 176.152 176.094 0.054 0.000 1.016 5 V CA -0.929 61.398 62.300 0.045 0.000 0.818 5 V CB 1.476 33.317 31.823 0.029 0.000 1.019 5 V HN 0.638 nan 8.190 nan 0.000 0.434 6 E N 2.726 122.987 120.200 0.102 0.000 2.366 6 E HA 0.625 4.979 4.350 0.007 0.000 0.266 6 E C 0.294 176.976 176.600 0.136 0.000 1.051 6 E CA -0.037 56.466 56.400 0.172 0.000 0.884 6 E CB 1.143 31.006 29.700 0.273 0.000 1.006 6 E HN 0.865 nan 8.360 nan 0.000 0.417 7 S N -0.150 115.639 115.700 0.148 0.000 2.671 7 S HA 0.749 5.223 4.470 0.007 0.000 0.277 7 S C 0.643 175.283 174.600 0.066 0.000 1.165 7 S CA -0.436 57.815 58.200 0.085 0.000 0.822 7 S CB 1.585 64.821 63.200 0.060 0.000 1.150 7 S HN 0.959 nan 8.310 nan 0.000 0.479 8 G N -0.538 108.274 108.800 0.020 0.000 2.213 8 G HA2 0.014 3.978 3.960 0.007 0.000 0.226 8 G HA3 0.014 3.978 3.960 0.007 0.000 0.226 8 G C 0.720 175.583 174.900 -0.062 0.000 0.992 8 G CA 0.202 45.289 45.100 -0.021 0.000 0.632 8 G HN 1.538 nan 8.290 nan 0.000 0.511 9 G N -0.348 108.424 108.800 -0.046 0.000 2.683 9 G HA2 0.737 4.701 3.960 0.007 0.000 0.260 9 G HA3 0.737 4.701 3.960 0.007 0.000 0.260 9 G C 0.700 175.569 174.900 -0.051 0.000 1.238 9 G CA 1.117 46.182 45.100 -0.058 0.000 0.934 9 G HN 1.882 nan 8.290 nan 0.000 0.534 10 G N -1.740 107.034 108.800 -0.044 0.000 2.362 10 G HA2 0.359 4.323 3.960 0.007 0.000 0.288 10 G HA3 0.359 4.323 3.960 0.007 0.000 0.288 10 G C -1.425 173.461 174.900 -0.023 0.000 1.305 10 G CA -0.541 44.534 45.100 -0.041 0.000 0.910 10 G HN 1.095 nan 8.290 nan 0.000 0.518 11 L N 0.921 122.137 121.223 -0.010 0.000 2.290 11 L HA 0.767 5.111 4.340 0.007 0.000 0.284 11 L C -0.344 176.548 176.870 0.037 0.000 1.078 11 L CA -0.278 54.583 54.840 0.036 0.000 0.815 11 L CB 0.646 42.748 42.059 0.071 0.000 1.162 11 L HN 0.529 nan 8.230 nan 0.000 0.435 12 V N 4.861 124.802 119.914 0.046 0.000 2.735 12 V HA 0.357 4.481 4.120 0.007 0.000 0.310 12 V C -0.085 176.040 176.094 0.051 0.000 1.061 12 V CA -0.838 61.477 62.300 0.025 0.000 0.913 12 V CB 1.966 33.782 31.823 -0.013 0.000 1.005 12 V HN 0.780 nan 8.190 nan 0.000 0.428 13 Q N 3.702 123.526 119.800 0.039 0.000 2.373 13 Q HA 0.296 4.640 4.340 0.007 0.000 0.255 13 Q C -2.459 173.562 176.000 0.035 0.000 0.980 13 Q CA -1.259 54.569 55.803 0.042 0.000 0.882 13 Q CB 1.016 29.771 28.738 0.028 0.000 1.249 13 Q HN 0.463 nan 8.270 nan 0.000 0.438 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C 0.105 177.421 177.300 0.026 0.000 1.193 14 P CA 1.229 64.350 63.100 0.036 0.000 0.763 14 P CB 0.569 32.288 31.700 0.031 0.000 0.810 15 G N 1.790 110.607 108.800 0.028 0.000 2.217 15 G HA2 -0.173 3.791 3.960 0.007 0.000 0.246 15 G HA3 -0.173 3.791 3.960 0.007 0.000 0.246 15 G C 0.662 175.569 174.900 0.011 0.000 0.990 15 G CA -0.138 44.974 45.100 0.019 0.000 0.627 15 G HN 0.883 nan 8.290 nan 0.000 0.522 16 G N -0.230 108.575 108.800 0.008 0.000 2.651 16 G HA2 0.550 4.514 3.960 0.007 0.000 0.260 16 G HA3 0.550 4.514 3.960 0.007 0.000 0.260 16 G C 0.091 174.974 174.900 -0.029 0.000 1.216 16 G CA 0.807 45.900 45.100 -0.011 0.000 0.913 16 G HN 0.855 nan 8.290 nan 0.000 0.535 17 S N -1.044 114.624 115.700 -0.053 0.000 2.578 17 S HA 0.792 5.266 4.470 0.007 0.000 0.301 17 S C -0.236 174.287 174.600 -0.128 0.000 1.091 17 S CA -0.582 57.563 58.200 -0.091 0.000 1.032 17 S CB 1.998 65.151 63.200 -0.080 0.000 1.064 17 S HN 0.660 nan 8.310 nan 0.000 0.508 18 R N 1.491 121.872 120.500 -0.200 0.000 2.536 18 R HA 0.333 4.678 4.340 0.007 0.000 0.269 18 R C -1.863 174.266 176.300 -0.286 0.000 1.113 18 R CA -0.329 55.638 56.100 -0.222 0.000 0.948 18 R CB 1.020 31.174 30.300 -0.244 0.000 1.237 18 R HN 0.558 nan 8.270 nan 0.000 0.441 19 K N 5.333 125.603 120.400 -0.216 0.000 2.307 19 K HA 0.473 4.797 4.320 0.007 0.000 0.263 19 K C -0.866 175.637 176.600 -0.163 0.000 0.973 19 K CA -0.546 55.618 56.287 -0.205 0.000 0.846 19 K CB 0.807 33.224 32.500 -0.138 0.000 1.100 19 K HN 0.558 nan 8.250 nan 0.000 0.438 20 L N 2.107 123.185 121.223 -0.242 0.000 2.334 20 L HA 0.459 4.803 4.340 0.007 0.000 0.275 20 L C -0.029 176.896 176.870 0.092 0.000 1.036 20 L CA -0.794 53.940 54.840 -0.177 0.000 0.807 20 L CB 1.879 43.635 42.059 -0.504 0.000 1.231 20 L HN 0.578 nan 8.230 nan 0.000 0.438 21 S N 0.189 116.033 115.700 0.241 0.000 2.638 21 S HA 0.562 5.036 4.470 0.007 0.000 0.302 21 S C -1.086 173.707 174.600 0.321 0.000 1.096 21 S CA -0.603 57.776 58.200 0.298 0.000 0.953 21 S CB 2.170 65.510 63.200 0.234 0.000 1.107 21 S HN 0.736 nan 8.310 nan 0.000 0.503 22 c N 2.452 121.107 118.600 0.093 0.000 2.660 22 c HA 0.753 5.327 4.570 0.007 0.000 0.336 22 c C 0.007 173.997 174.090 -0.167 0.000 1.058 22 c CA -0.581 55.734 56.329 -0.022 0.000 1.368 22 c CB -1.174 41.204 42.510 -0.221 0.000 1.884 22 c HN 0.970 nan 8.230 nan 0.000 0.454 23 A N 4.577 127.323 122.820 -0.123 0.000 2.404 23 A HA 0.699 5.023 4.320 0.007 0.000 0.273 23 A C 0.479 177.959 177.584 -0.173 0.000 1.144 23 A CA 0.448 52.376 52.037 -0.181 0.000 0.806 23 A CB 0.256 19.195 19.000 -0.101 0.000 1.080 23 A HN 1.867 nan 8.150 nan 0.000 0.509 24 A N 2.816 125.448 122.820 -0.313 0.000 2.325 24 A HA 0.874 5.198 4.320 0.007 0.000 0.333 24 A C 0.186 177.651 177.584 -0.198 0.000 1.155 24 A CA 0.143 52.071 52.037 -0.182 0.000 0.814 24 A CB 0.885 19.703 19.000 -0.303 0.000 1.206 24 A HN 2.133 nan 8.150 nan 0.000 0.482 25 S N -0.347 115.352 115.700 -0.001 0.000 2.567 25 S HA 0.665 5.139 4.470 0.007 0.000 0.270 25 S C 0.246 174.919 174.600 0.121 0.000 1.152 25 S CA 0.124 58.298 58.200 -0.043 0.000 0.835 25 S CB 0.894 64.065 63.200 -0.047 0.000 1.115 25 S HN 2.635 nan 8.310 nan 0.000 0.459 26 G N 0.310 109.146 108.800 0.060 0.000 2.136 26 G HA2 0.035 3.999 3.960 0.007 0.000 0.242 26 G HA3 0.035 3.999 3.960 0.007 0.000 0.242 26 G C -0.250 174.786 174.900 0.227 0.000 0.989 26 G CA 0.697 45.860 45.100 0.105 0.000 0.682 26 G HN 2.115 nan 8.290 nan 0.000 0.522 27 F N -2.997 116.919 119.950 -0.056 0.000 2.807 27 F HA 0.676 5.207 4.527 0.007 0.000 0.316 27 F C -0.269 175.592 175.800 0.102 0.000 1.162 27 F CA -1.046 56.946 58.000 -0.014 0.000 0.910 27 F CB 0.388 39.290 39.000 -0.163 0.000 1.314 27 F HN 0.037 nan 8.300 nan 0.000 0.454 28 T N 3.401 118.067 114.554 0.186 0.000 3.185 28 T HA 0.115 4.469 4.350 0.007 0.000 0.287 28 T C 0.825 175.591 174.700 0.110 0.000 1.051 28 T CA -0.039 62.117 62.100 0.093 0.000 1.051 28 T CB -0.620 68.342 68.868 0.155 0.000 1.034 28 T HN 0.575 nan 8.240 nan 0.000 0.685 29 F N 4.064 123.719 119.950 -0.492 0.000 2.063 29 F HA -0.312 4.219 4.527 0.007 0.000 0.298 29 F C 2.161 177.963 175.800 0.004 0.000 1.105 29 F CA 2.129 59.881 58.000 -0.413 0.000 1.215 29 F CB -0.341 38.383 39.000 -0.459 0.000 0.972 29 F HN 0.601 nan 8.300 nan 0.000 0.483 30 M N -0.711 118.872 119.600 -0.029 0.000 2.539 30 M HA -0.110 4.374 4.480 0.007 0.000 0.261 30 M C 1.885 178.105 176.300 -0.134 0.000 1.069 30 M CA 1.593 56.822 55.300 -0.118 0.000 1.081 30 M CB -0.604 31.974 32.600 -0.037 0.000 1.412 30 M HN 0.105 nan 8.290 nan 0.000 0.482 31 R N -0.222 120.221 120.500 -0.096 0.000 2.275 31 R HA 0.211 4.555 4.340 0.007 0.000 0.199 31 R C -0.695 175.276 176.300 -0.549 0.000 0.989 31 R CA 0.362 56.259 56.100 -0.339 0.000 1.016 31 R CB 0.310 30.318 30.300 -0.487 0.000 0.918 31 R HN 0.328 nan 8.270 nan 0.000 0.473 32 F N -1.252 118.653 119.950 -0.075 0.000 2.546 32 F HA 0.447 4.978 4.527 0.007 0.000 0.320 32 F C 0.885 176.584 175.800 -0.169 0.000 1.076 32 F CA -1.202 56.767 58.000 -0.053 0.000 0.928 32 F CB 1.265 40.314 39.000 0.081 0.000 1.189 32 F HN -0.177 nan 8.300 nan 0.000 0.465 33 G N 2.214 111.068 108.800 0.090 0.000 2.539 33 G HA2 0.570 4.534 3.960 0.007 0.000 0.258 33 G HA3 0.570 4.534 3.960 0.007 0.000 0.258 33 G C -0.673 174.200 174.900 -0.045 0.000 1.202 33 G CA -0.565 44.499 45.100 -0.060 0.000 0.851 33 G HN 0.379 nan 8.290 nan 0.000 0.556 34 M N 0.374 119.842 119.600 -0.220 0.000 2.619 34 M HA 0.449 4.933 4.480 0.007 0.000 0.297 34 M C -0.796 175.404 176.300 -0.168 0.000 1.229 34 M CA -0.658 54.555 55.300 -0.144 0.000 0.860 34 M CB 2.291 34.806 32.600 -0.142 0.000 1.741 34 M HN 0.547 nan 8.290 nan 0.000 0.462 35 H N -0.860 118.206 119.070 -0.007 0.000 2.894 35 H HA 0.461 5.021 4.556 0.007 0.000 0.368 35 H C -1.604 173.662 175.328 -0.103 0.000 1.181 35 H CA -0.286 55.831 56.048 0.115 0.000 1.146 35 H CB 2.057 31.938 29.762 0.197 0.000 1.839 35 H HN 0.669 nan 8.280 nan 0.000 0.557 36 W N 1.117 122.572 121.300 0.258 0.000 2.600 36 W HA 0.499 5.163 4.660 0.007 0.000 0.325 36 W C -0.914 175.696 176.519 0.153 0.000 1.034 36 W CA -0.472 56.990 57.345 0.196 0.000 1.226 36 W CB 1.757 31.343 29.460 0.210 0.000 1.379 36 W HN 0.129 nan 8.180 nan 0.000 0.466 37 V N 4.364 124.531 119.914 0.421 0.000 2.709 37 V HA 0.591 4.715 4.120 0.007 0.000 0.308 37 V C -0.280 176.039 176.094 0.376 0.000 1.062 37 V CA -1.308 61.203 62.300 0.351 0.000 0.901 37 V CB 1.818 33.834 31.823 0.321 0.000 1.003 37 V HN 0.580 nan 8.190 nan 0.000 0.425 38 R N 3.014 123.615 120.500 0.167 0.000 2.832 38 R HA 0.842 5.187 4.340 0.007 0.000 0.271 38 R C -0.961 175.379 176.300 0.066 0.000 0.996 38 R CA -0.919 55.128 56.100 -0.090 0.000 0.977 38 R CB 2.250 32.172 30.300 -0.630 0.000 1.168 38 R HN 0.658 nan 8.270 nan 0.000 0.482 39 Q N 1.713 121.532 119.800 0.033 0.000 2.294 39 Q HA 0.507 4.851 4.340 0.007 0.000 0.264 39 Q C -1.495 174.523 176.000 0.029 0.000 0.992 39 Q CA -0.507 55.353 55.803 0.096 0.000 0.747 39 Q CB 2.142 31.007 28.738 0.212 0.000 1.262 39 Q HN 0.848 nan 8.270 nan 0.000 0.452 40 A N 4.380 127.221 122.820 0.034 0.000 2.257 40 A HA 0.734 5.058 4.320 0.007 0.000 0.289 40 A C -2.409 175.209 177.584 0.056 0.000 1.095 40 A CA -1.525 50.536 52.037 0.041 0.000 0.836 40 A CB 0.075 19.104 19.000 0.048 0.000 1.111 40 A HN 0.637 nan 8.150 nan 0.000 0.497 41 P HA 0.434 nan 4.420 nan 0.000 0.271 41 P C -0.113 177.227 177.300 0.066 0.000 1.233 41 P CA 1.693 64.837 63.100 0.073 0.000 0.764 41 P CB 0.106 31.862 31.700 0.094 0.000 0.825 42 E N 1.340 121.576 120.200 0.060 0.000 2.613 42 E HA -0.215 4.139 4.350 0.007 0.000 0.161 42 E C -0.206 176.423 176.600 0.049 0.000 1.664 42 E CA 1.317 57.748 56.400 0.052 0.000 0.661 42 E CB -2.418 27.312 29.700 0.050 0.000 1.098 42 E HN 0.694 nan 8.360 nan 0.000 0.364 43 K N -0.993 119.436 120.400 0.049 0.000 2.703 43 K HA 0.606 4.930 4.320 0.007 0.000 0.285 43 K C 0.813 177.444 176.600 0.051 0.000 1.014 43 K CA -0.234 56.083 56.287 0.049 0.000 0.858 43 K CB 0.962 33.494 32.500 0.053 0.000 1.467 43 K HN 0.859 nan 8.250 nan 0.000 0.383 44 G N 1.187 110.018 108.800 0.052 0.000 2.666 44 G HA2 0.364 4.328 3.960 0.007 0.000 0.207 44 G HA3 0.364 4.328 3.960 0.007 0.000 0.207 44 G C -0.743 174.204 174.900 0.079 0.000 1.481 44 G CA -0.540 44.591 45.100 0.051 0.000 1.071 44 G HN 0.222 nan 8.290 nan 0.000 0.572 45 L N 0.055 121.333 121.223 0.091 0.000 2.421 45 L HA 0.535 4.879 4.340 0.007 0.000 0.263 45 L C 0.192 177.159 176.870 0.162 0.000 1.122 45 L CA -0.402 54.530 54.840 0.153 0.000 0.804 45 L CB 1.202 43.366 42.059 0.176 0.000 1.150 45 L HN 0.698 nan 8.230 nan 0.000 0.457 46 E N 1.263 121.580 120.200 0.195 0.000 2.317 46 E HA 0.104 4.458 4.350 0.007 0.000 0.270 46 E C -1.491 175.263 176.600 0.256 0.000 0.899 46 E CA -0.675 55.842 56.400 0.195 0.000 0.814 46 E CB 0.939 30.715 29.700 0.127 0.000 1.296 46 E HN 0.476 nan 8.360 nan 0.000 0.404 47 W N 5.712 127.085 121.300 0.123 0.000 2.257 47 W HA 0.079 4.744 4.660 0.007 0.000 0.337 47 W C -0.289 176.351 176.519 0.203 0.000 1.321 47 W CA 0.282 57.713 57.345 0.142 0.000 1.267 47 W CB 0.862 30.375 29.460 0.087 0.000 1.187 47 W HN 0.403 nan 8.180 nan 0.000 0.565 48 V N 4.551 124.135 119.914 -0.548 0.000 2.721 48 V HA 0.486 4.610 4.120 0.007 0.000 0.236 48 V C 0.732 176.330 176.094 -0.827 0.000 1.116 48 V CA 0.940 62.973 62.300 -0.446 0.000 1.148 48 V CB -0.542 31.343 31.823 0.104 0.000 0.886 48 V HN 0.745 nan 8.190 nan 0.000 0.490 49 A N -1.180 121.214 122.820 -0.710 0.000 2.612 49 A HA 0.729 5.053 4.320 0.007 0.000 0.293 49 A C -2.196 175.582 177.584 0.323 0.000 1.075 49 A CA -0.329 51.531 52.037 -0.295 0.000 0.680 49 A CB 1.487 20.524 19.000 0.062 0.000 1.279 49 A HN 0.231 nan 8.150 nan 0.000 0.411 50 Y N 0.798 121.294 120.300 0.328 0.000 2.499 50 Y HA 0.842 5.396 4.550 0.007 0.000 0.347 50 Y C -0.720 175.166 175.900 -0.023 0.000 0.987 50 Y CA -0.969 57.278 58.100 0.245 0.000 1.044 50 Y CB 1.472 40.216 38.460 0.473 0.000 1.245 50 Y HN 0.944 nan 8.280 nan 0.000 0.461 51 I N 1.544 121.487 120.570 -1.045 0.000 3.493 51 I HA 0.282 4.456 4.170 0.007 0.000 0.315 51 I C 0.335 175.799 176.117 -1.088 0.000 1.202 51 I CA -0.329 60.454 61.300 -0.861 0.000 0.943 51 I CB 2.064 39.857 38.000 -0.345 0.000 1.349 51 I HN 0.724 nan 8.210 nan 0.000 0.480 52 S N -0.031 115.546 115.700 -0.206 0.000 2.436 52 S HA 0.100 4.574 4.470 0.007 0.000 0.228 52 S C 1.144 175.632 174.600 -0.187 0.000 1.014 52 S CA 0.666 58.740 58.200 -0.210 0.000 0.950 52 S CB -0.035 63.063 63.200 -0.170 0.000 0.784 52 S HN 0.849 nan 8.310 nan 0.000 0.504 53 G N -0.504 108.209 108.800 -0.147 0.000 3.651 53 G HA2 0.471 4.435 3.960 0.007 0.000 0.279 53 G HA3 0.471 4.435 3.960 0.007 0.000 0.279 53 G C 0.287 175.129 174.900 -0.098 0.000 1.024 53 G CA 0.079 45.116 45.100 -0.104 0.000 0.813 53 G HN 0.448 nan 8.290 nan 0.000 0.518 54 S N -0.491 115.125 115.700 -0.140 0.000 3.127 54 S HA -0.259 4.216 4.470 0.007 0.000 0.281 54 S C 1.982 176.512 174.600 -0.116 0.000 1.293 54 S CA 1.005 59.126 58.200 -0.131 0.000 1.156 54 S CB -1.592 61.569 63.200 -0.065 0.000 1.389 54 S HN 0.432 nan 8.310 nan 0.000 0.672 55 S N 0.400 116.034 115.700 -0.110 0.000 2.423 55 S HA 0.017 4.491 4.470 0.007 0.000 0.231 55 S C 0.930 175.465 174.600 -0.109 0.000 1.014 55 S CA 1.210 59.361 58.200 -0.083 0.000 0.965 55 S CB 0.103 63.265 63.200 -0.062 0.000 0.785 55 S HN 0.729 nan 8.310 nan 0.000 0.495 56 T N 1.635 116.086 114.554 -0.173 0.000 2.824 56 T HA 0.676 5.030 4.350 0.007 0.000 0.282 56 T C -0.640 173.833 174.700 -0.378 0.000 0.993 56 T CA -0.325 61.619 62.100 -0.260 0.000 0.967 56 T CB 1.535 70.273 68.868 -0.217 0.000 0.960 56 T HN 0.019 nan 8.240 nan 0.000 0.441 57 I N 2.928 123.260 120.570 -0.396 0.000 2.607 57 I HA 0.485 4.659 4.170 0.007 0.000 0.290 57 I C -1.557 174.403 176.117 -0.261 0.000 1.129 57 I CA -0.979 60.116 61.300 -0.342 0.000 1.042 57 I CB 2.100 39.956 38.000 -0.241 0.000 1.242 57 I HN 0.556 nan 8.210 nan 0.000 0.421 58 Y N 4.632 124.973 120.300 0.067 0.000 2.512 58 Y HA 0.618 5.172 4.550 0.007 0.000 0.348 58 Y C -0.873 175.067 175.900 0.067 0.000 0.990 58 Y CA -1.045 57.199 58.100 0.241 0.000 1.033 58 Y CB 1.767 40.540 38.460 0.523 0.000 1.259 58 Y HN 0.290 nan 8.280 nan 0.000 0.461 59 Y N 0.113 120.704 120.300 0.485 0.000 2.602 59 Y HA 0.771 5.325 4.550 0.007 0.000 0.342 59 Y C 0.032 175.964 175.900 0.054 0.000 1.029 59 Y CA -1.604 56.555 58.100 0.098 0.000 1.080 59 Y CB 1.606 40.112 38.460 0.077 0.000 1.284 59 Y HN 0.688 nan 8.280 nan 0.000 0.485 60 A N 0.696 123.481 122.820 -0.058 0.000 2.340 60 A HA 0.237 4.561 4.320 0.007 0.000 0.268 60 A C 0.634 178.277 177.584 0.098 0.000 1.100 60 A CA -0.392 51.690 52.037 0.075 0.000 0.803 60 A CB 0.142 19.106 19.000 -0.060 0.000 1.043 60 A HN 0.873 nan 8.150 nan 0.000 0.488 61 D N 1.166 121.641 120.400 0.124 0.000 2.218 61 D HA -0.144 4.500 4.640 0.007 0.000 0.204 61 D C 2.135 178.429 176.300 -0.010 0.000 0.976 61 D CA 2.141 56.181 54.000 0.066 0.000 0.853 61 D CB -0.193 40.651 40.800 0.074 0.000 0.939 61 D HN 0.782 nan 8.370 nan 0.000 0.481 62 T N -2.142 112.394 114.554 -0.030 0.000 2.915 62 T HA -0.052 4.302 4.350 0.007 0.000 0.269 62 T C 1.984 176.549 174.700 -0.224 0.000 1.071 62 T CA 0.634 62.681 62.100 -0.089 0.000 1.132 62 T CB -0.166 68.665 68.868 -0.062 0.000 0.878 62 T HN -0.026 nan 8.240 nan 0.000 0.479 63 V N 0.337 120.080 119.914 -0.284 0.000 3.431 63 V HA 0.189 4.313 4.120 0.007 0.000 0.253 63 V C 2.390 178.234 176.094 -0.417 0.000 1.184 63 V CA 0.269 62.222 62.300 -0.578 0.000 1.104 63 V CB -0.075 31.416 31.823 -0.554 0.000 0.799 63 V HN 0.453 nan 8.190 nan 0.000 0.462 64 K N 0.971 121.241 120.400 -0.217 0.000 2.248 64 K HA -0.342 3.983 4.320 0.007 0.000 0.216 64 K C 1.507 177.935 176.600 -0.286 0.000 0.902 64 K CA 2.510 58.692 56.287 -0.175 0.000 0.975 64 K CB -0.774 31.695 32.500 -0.052 0.000 1.016 64 K HN 0.552 nan 8.250 nan 0.000 0.508 65 G N -0.926 107.756 108.800 -0.196 0.000 3.434 65 G HA2 0.106 4.070 3.960 0.007 0.000 0.258 65 G HA3 0.106 4.070 3.960 0.007 0.000 0.258 65 G C 0.873 175.700 174.900 -0.122 0.000 1.128 65 G CA -0.284 44.723 45.100 -0.155 0.000 0.792 65 G HN 0.361 nan 8.290 nan 0.000 0.539 66 R N -1.171 119.250 120.500 -0.132 0.000 2.350 66 R HA 0.292 4.636 4.340 0.007 0.000 0.199 66 R C -0.182 176.266 176.300 0.247 0.000 0.876 66 R CA -0.136 55.985 56.100 0.035 0.000 1.062 66 R CB 0.430 30.760 30.300 0.050 0.000 1.263 66 R HN 0.190 nan 8.270 nan 0.000 0.641 67 F N 1.147 120.975 119.950 -0.203 0.000 2.403 67 F HA 0.469 5.000 4.527 0.007 0.000 0.326 67 F C 0.354 176.024 175.800 -0.216 0.000 1.081 67 F CA -1.050 56.846 58.000 -0.174 0.000 1.041 67 F CB 1.539 40.473 39.000 -0.109 0.000 1.234 67 F HN -0.283 nan 8.300 nan 0.000 0.503 68 T N 2.985 117.624 114.554 0.142 0.000 3.011 68 T HA 0.424 4.779 4.350 0.007 0.000 0.303 68 T C -0.765 174.109 174.700 0.291 0.000 0.997 68 T CA -0.393 61.842 62.100 0.225 0.000 1.007 68 T CB 1.642 70.574 68.868 0.108 0.000 1.017 68 T HN 0.497 nan 8.240 nan 0.000 0.443 69 I N 3.671 124.502 120.570 0.434 0.000 2.385 69 I HA 0.709 4.883 4.170 0.007 0.000 0.294 69 I C -0.128 176.131 176.117 0.237 0.000 0.988 69 I CA 0.140 61.622 61.300 0.304 0.000 1.265 69 I CB 0.722 38.868 38.000 0.243 0.000 1.388 69 I HN 0.824 nan 8.210 nan 0.000 0.480 70 S N 6.847 122.714 115.700 0.279 0.000 2.588 70 S HA 0.729 5.203 4.470 0.007 0.000 0.269 70 S C -1.025 173.774 174.600 0.331 0.000 1.157 70 S CA -1.095 57.257 58.200 0.253 0.000 0.824 70 S CB 2.042 65.387 63.200 0.241 0.000 1.126 70 S HN 0.876 nan 8.310 nan 0.000 0.464 71 R N -0.135 120.527 120.500 0.269 0.000 2.799 71 R HA 0.773 5.117 4.340 0.007 0.000 0.270 71 R C -2.158 174.317 176.300 0.292 0.000 1.010 71 R CA -0.775 55.485 56.100 0.266 0.000 0.916 71 R CB 1.422 31.821 30.300 0.166 0.000 1.228 71 R HN 0.567 nan 8.270 nan 0.000 0.469 72 D N 0.506 121.086 120.400 0.299 0.000 2.346 72 D HA 0.224 4.868 4.640 0.007 0.000 0.255 72 D C -0.237 176.197 176.300 0.223 0.000 1.276 72 D CA -0.510 53.638 54.000 0.246 0.000 0.941 72 D CB 1.005 41.983 40.800 0.296 0.000 1.199 72 D HN 0.524 nan 8.370 nan 0.000 0.537 73 N N 2.855 121.693 118.700 0.230 0.000 2.036 73 N HA -0.113 4.631 4.740 0.007 0.000 0.195 73 N C -1.100 174.501 175.510 0.152 0.000 1.037 73 N CA 1.227 54.439 53.050 0.270 0.000 0.855 73 N CB -0.957 37.610 38.487 0.133 0.000 1.033 73 N HN 0.487 nan 8.380 nan 0.000 0.423 74 P HA -0.102 nan 4.420 nan 0.000 0.219 74 P C 0.693 177.992 177.300 -0.003 0.000 1.146 74 P CA 1.473 64.592 63.100 0.032 0.000 0.808 74 P CB 0.020 31.737 31.700 0.029 0.000 0.779 75 K N -0.856 119.542 120.400 -0.003 0.000 2.393 75 K HA 0.079 4.403 4.320 0.007 0.000 0.193 75 K C 0.255 176.743 176.600 -0.188 0.000 1.026 75 K CA -0.131 56.127 56.287 -0.050 0.000 1.064 75 K CB -0.242 32.270 32.500 0.019 0.000 0.833 75 K HN 0.057 nan 8.250 nan 0.000 0.521 76 N N 1.969 120.503 118.700 -0.275 0.000 2.725 76 N HA -0.121 4.623 4.740 0.007 0.000 0.251 76 N C -1.070 173.793 175.510 -1.078 0.000 1.031 76 N CA 1.167 53.757 53.050 -0.767 0.000 0.720 76 N CB -1.135 37.026 38.487 -0.543 0.000 0.930 76 N HN 0.176 nan 8.380 nan 0.000 0.543 77 T N 0.457 114.522 114.554 -0.814 0.000 2.912 77 T HA 0.608 4.962 4.350 0.007 0.000 0.299 77 T C -0.260 174.093 174.700 -0.578 0.000 1.052 77 T CA -0.649 61.024 62.100 -0.711 0.000 0.996 77 T CB 2.708 71.220 68.868 -0.594 0.000 1.070 77 T HN 0.192 nan 8.240 nan 0.000 0.465 78 L N 2.631 123.548 121.223 -0.510 0.000 2.346 78 L HA 0.872 5.216 4.340 0.007 0.000 0.274 78 L C -1.854 174.826 176.870 -0.317 0.000 1.007 78 L CA -0.506 54.220 54.840 -0.191 0.000 0.818 78 L CB 0.878 42.966 42.059 0.048 0.000 1.284 78 L HN 0.608 nan 8.230 nan 0.000 0.424 79 F N 4.457 124.650 119.950 0.405 0.000 2.603 79 F HA 0.726 5.257 4.527 0.007 0.000 0.317 79 F C -0.903 175.034 175.800 0.228 0.000 1.066 79 F CA -0.828 57.355 58.000 0.305 0.000 0.941 79 F CB 1.869 40.941 39.000 0.121 0.000 1.291 79 F HN 0.285 nan 8.300 nan 0.000 0.472 80 L N 2.320 123.559 121.223 0.026 0.000 2.491 80 L HA 0.515 4.859 4.340 0.007 0.000 0.267 80 L C -0.989 175.671 176.870 -0.350 0.000 0.971 80 L CA -0.399 54.219 54.840 -0.370 0.000 0.857 80 L CB 1.428 42.759 42.059 -1.213 0.000 1.226 80 L HN 0.655 nan 8.230 nan 0.000 0.408 81 Q N 3.845 123.512 119.800 -0.222 0.000 2.214 81 Q HA 0.844 5.188 4.340 0.007 0.000 0.251 81 Q C -1.898 173.864 176.000 -0.396 0.000 0.936 81 Q CA -0.270 55.382 55.803 -0.251 0.000 0.894 81 Q CB 1.613 30.275 28.738 -0.127 0.000 1.252 81 Q HN 0.610 nan 8.270 nan 0.000 0.448 82 L N 2.287 123.561 121.223 0.085 0.000 2.592 82 L HA 0.532 4.876 4.340 0.007 0.000 0.258 82 L C -1.259 175.665 176.870 0.090 0.000 0.926 82 L CA -0.265 54.643 54.840 0.113 0.000 0.885 82 L CB 2.049 44.142 42.059 0.057 0.000 1.380 82 L HN 0.717 nan 8.230 nan 0.000 0.415 83 R N 0.274 120.839 120.500 0.108 0.000 2.832 83 R HA 0.435 4.779 4.340 0.007 0.000 0.271 83 R C 0.925 177.280 176.300 0.092 0.000 0.996 83 R CA -0.173 55.974 56.100 0.079 0.000 0.977 83 R CB 2.143 32.478 30.300 0.059 0.000 1.168 83 R HN 0.734 nan 8.270 nan 0.000 0.482 84 S N 1.279 117.024 115.700 0.074 0.000 2.402 84 S HA -0.159 4.315 4.470 0.007 0.000 0.233 84 S C 1.015 175.672 174.600 0.095 0.000 1.030 84 S CA 1.780 60.029 58.200 0.083 0.000 1.003 84 S CB 0.123 63.361 63.200 0.063 0.000 0.813 84 S HN 0.558 nan 8.310 nan 0.000 0.477 85 E N 0.975 121.225 120.200 0.084 0.000 2.409 85 E HA -0.070 4.284 4.350 0.007 0.000 0.198 85 E C 0.907 177.581 176.600 0.123 0.000 1.024 85 E CA 0.629 57.081 56.400 0.085 0.000 0.861 85 E CB -0.537 29.197 29.700 0.057 0.000 0.788 85 E HN 0.655 nan 8.360 nan 0.000 0.521 86 D N 1.314 121.816 120.400 0.169 0.000 2.349 86 D HA -0.012 4.632 4.640 0.007 0.000 0.215 86 D C -0.002 176.480 176.300 0.303 0.000 1.016 86 D CA 0.338 54.508 54.000 0.283 0.000 0.870 86 D CB 0.048 41.068 40.800 0.367 0.000 0.917 86 D HN -0.004 nan 8.370 nan 0.000 0.524 87 T N 1.695 116.372 114.554 0.205 0.000 2.793 87 T HA 0.381 4.735 4.350 0.007 0.000 0.289 87 T C 0.225 175.026 174.700 0.168 0.000 0.956 87 T CA 0.111 62.325 62.100 0.190 0.000 1.177 87 T CB 0.517 69.477 68.868 0.153 0.000 0.897 87 T HN 0.167 nan 8.240 nan 0.000 0.533 88 A N 3.562 126.500 122.820 0.196 0.000 2.456 88 A HA 0.621 4.945 4.320 0.007 0.000 0.294 88 A C -1.876 175.745 177.584 0.062 0.000 1.057 88 A CA -0.927 51.143 52.037 0.055 0.000 0.623 88 A CB 0.647 19.578 19.000 -0.115 0.000 1.338 88 A HN 0.670 nan 8.150 nan 0.000 0.464 89 L N 0.684 121.867 121.223 -0.067 0.000 2.264 89 L HA 0.726 5.070 4.340 0.007 0.000 0.289 89 L C -1.594 175.143 176.870 -0.221 0.000 1.044 89 L CA -0.140 54.648 54.840 -0.086 0.000 0.807 89 L CB 0.442 42.394 42.059 -0.178 0.000 1.192 89 L HN 0.527 nan 8.230 nan 0.000 0.425 90 Y N 5.116 125.391 120.300 -0.041 0.000 2.341 90 Y HA 0.447 5.001 4.550 0.007 0.000 0.340 90 Y C -0.781 175.258 175.900 0.232 0.000 0.997 90 Y CA 0.033 58.225 58.100 0.154 0.000 1.149 90 Y CB 0.754 39.304 38.460 0.150 0.000 1.171 90 Y HN 0.452 nan 8.280 nan 0.000 0.494 91 Y N 1.953 122.551 120.300 0.497 0.000 2.387 91 Y HA 0.506 5.060 4.550 0.007 0.000 0.336 91 Y C 0.181 176.167 175.900 0.143 0.000 1.067 91 Y CA -1.433 56.888 58.100 0.368 0.000 1.114 91 Y CB 1.191 39.926 38.460 0.458 0.000 1.208 91 Y HN 0.660 nan 8.280 nan 0.000 0.458 92 c N 0.902 119.465 118.600 -0.061 0.000 2.358 92 c HA 0.997 5.572 4.570 0.007 0.000 0.342 92 c C 0.010 173.923 174.090 -0.296 0.000 1.234 92 c CA -0.900 55.084 56.329 -0.576 0.000 1.969 92 c CB 0.028 41.924 42.510 -1.022 0.000 2.346 92 c HN 0.979 nan 8.230 nan 0.000 0.525 93 A N 3.078 125.664 122.820 -0.391 0.000 2.414 93 A HA 0.803 5.127 4.320 0.007 0.000 0.306 93 A C -0.412 177.024 177.584 -0.247 0.000 1.054 93 A CA -0.659 51.056 52.037 -0.537 0.000 0.724 93 A CB 0.987 19.210 19.000 -1.294 0.000 1.267 93 A HN 1.024 nan 8.150 nan 0.000 0.418 94 R N 1.275 121.660 120.500 -0.192 0.000 2.390 94 R HA 0.409 4.753 4.340 0.007 0.000 0.291 94 R C -0.240 176.062 176.300 0.003 0.000 1.070 94 R CA 0.054 56.091 56.100 -0.105 0.000 1.014 94 R CB 0.806 30.925 30.300 -0.302 0.000 1.007 94 R HN 0.655 nan 8.270 nan 0.000 0.466 95 S N 2.760 118.539 115.700 0.131 0.000 2.409 95 S HA 0.318 4.792 4.470 0.007 0.000 0.308 95 S C -0.193 174.554 174.600 0.245 0.000 1.080 95 S CA -0.528 57.801 58.200 0.215 0.000 1.081 95 S CB 0.345 63.713 63.200 0.281 0.000 1.009 95 S HN 0.753 nan 8.310 nan 0.000 0.502 96 G N 3.014 111.917 108.800 0.172 0.000 2.356 96 G HA2 0.567 4.531 3.960 0.007 0.000 0.298 96 G HA3 0.567 4.531 3.960 0.007 0.000 0.298 96 G C 0.211 175.242 174.900 0.219 0.000 1.145 96 G CA -0.651 44.593 45.100 0.241 0.000 0.850 96 G HN 0.835 nan 8.290 nan 0.000 0.487 97 G N 0.080 109.037 108.800 0.261 0.000 2.377 97 G HA2 0.521 4.485 3.960 0.007 0.000 0.299 97 G HA3 0.521 4.485 3.960 0.007 0.000 0.299 97 G C -0.601 174.368 174.900 0.115 0.000 1.150 97 G CA -0.528 44.656 45.100 0.139 0.000 0.847 97 G HN 0.580 nan 8.290 nan 0.000 0.501 98 I N 1.131 121.743 120.570 0.071 0.000 2.420 98 I HA 0.193 4.367 4.170 0.007 0.000 0.282 98 I C 0.293 176.432 176.117 0.037 0.000 1.019 98 I CA -0.366 60.967 61.300 0.055 0.000 1.130 98 I CB 2.257 40.281 38.000 0.040 0.000 1.262 98 I HN 0.466 nan 8.210 nan 0.000 0.454 99 E N 5.538 125.759 120.200 0.035 0.000 2.441 99 E HA 0.106 4.460 4.350 0.007 0.000 0.210 99 E C -0.011 176.599 176.600 0.016 0.000 1.306 99 E CA 0.064 56.477 56.400 0.022 0.000 1.307 99 E CB -0.209 29.503 29.700 0.019 0.000 1.297 99 E HN 0.504 nan 8.360 nan 0.000 0.440 100 M N 1.517 121.121 119.600 0.006 0.000 2.921 100 M HA -0.064 4.420 4.480 0.007 0.000 0.319 100 M C 0.488 176.835 176.300 0.079 0.000 1.710 100 M CA 0.117 55.386 55.300 -0.051 0.000 1.471 100 M CB 0.181 32.645 32.600 -0.228 0.000 1.832 100 M HN 0.101 nan 8.290 nan 0.000 0.467 101 D N 1.200 121.607 120.400 0.012 0.000 2.346 101 D HA -0.063 4.581 4.640 0.007 0.000 0.206 101 D C -0.432 175.720 176.300 -0.246 0.000 1.001 101 D CA 0.842 54.805 54.000 -0.063 0.000 0.871 101 D CB 0.165 40.928 40.800 -0.061 0.000 0.943 101 D HN 0.407 nan 8.370 nan 0.000 0.518 102 Y N -1.010 119.287 120.300 -0.005 0.000 2.396 102 Y HA 0.431 4.985 4.550 0.007 0.000 0.332 102 Y C -1.198 174.719 175.900 0.028 0.000 1.034 102 Y CA -1.153 56.958 58.100 0.019 0.000 1.057 102 Y CB 1.472 39.811 38.460 -0.202 0.000 1.220 102 Y HN -0.228 nan 8.280 nan 0.000 0.440 103 W N 1.469 122.771 121.300 0.003 0.000 2.761 103 W HA 0.731 5.395 4.660 0.007 0.000 0.340 103 W C 0.353 176.909 176.519 0.062 0.000 1.072 103 W CA -1.192 56.144 57.345 -0.016 0.000 1.215 103 W CB 1.505 30.857 29.460 -0.180 0.000 1.420 103 W HN 0.666 nan 8.180 nan 0.000 0.519 104 G N 0.226 109.244 108.800 0.364 0.000 2.525 104 G HA2 0.252 4.216 3.960 0.007 0.000 0.287 104 G HA3 0.252 4.216 3.960 0.007 0.000 0.287 104 G C 0.140 175.305 174.900 0.441 0.000 1.350 104 G CA -0.365 44.918 45.100 0.306 0.000 1.039 104 G HN 0.514 nan 8.290 nan 0.000 0.513 105 Q N -1.001 118.986 119.800 0.312 0.000 2.451 105 Q HA 0.352 4.696 4.340 0.007 0.000 0.206 105 Q C 1.077 177.188 176.000 0.186 0.000 0.947 105 Q CA 1.010 56.990 55.803 0.294 0.000 0.937 105 Q CB -0.295 28.537 28.738 0.157 0.000 1.025 105 Q HN 1.376 nan 8.270 nan 0.000 0.511 106 G N -0.221 108.659 108.800 0.133 0.000 2.787 106 G HA2 -0.197 3.767 3.960 0.007 0.000 0.685 106 G HA3 -0.197 3.767 3.960 0.007 0.000 0.685 106 G C -0.549 174.350 174.900 -0.001 0.000 1.437 106 G CA -0.279 44.760 45.100 -0.101 0.000 0.872 106 G HN 0.422 nan 8.290 nan 0.000 0.566 107 T N -0.842 113.746 114.554 0.057 0.000 2.861 107 T HA 0.736 5.090 4.350 0.007 0.000 0.287 107 T C 0.064 174.810 174.700 0.077 0.000 1.003 107 T CA -0.155 61.984 62.100 0.064 0.000 0.977 107 T CB 1.904 70.822 68.868 0.083 0.000 0.996 107 T HN 1.125 nan 8.240 nan 0.000 0.448 108 S N 1.558 117.281 115.700 0.039 0.000 2.545 108 S HA 0.552 5.027 4.470 0.007 0.000 0.275 108 S C -0.119 174.521 174.600 0.067 0.000 1.299 108 S CA -0.790 57.444 58.200 0.056 0.000 1.048 108 S CB 0.945 64.150 63.200 0.009 0.000 0.938 108 S HN 0.640 nan 8.310 nan 0.000 0.496 109 V N 3.132 123.124 119.914 0.131 0.000 2.487 109 V HA 0.459 4.583 4.120 0.007 0.000 0.298 109 V C -0.278 175.881 176.094 0.108 0.000 1.028 109 V CA -0.506 61.845 62.300 0.085 0.000 0.860 109 V CB 2.042 33.901 31.823 0.061 0.000 0.991 109 V HN 0.967 nan 8.190 nan 0.000 0.427 110 T N 4.484 119.081 114.554 0.072 0.000 2.815 110 T HA 0.448 4.802 4.350 0.007 0.000 0.289 110 T C -0.394 174.379 174.700 0.123 0.000 1.000 110 T CA -0.364 61.801 62.100 0.108 0.000 0.958 110 T CB 1.423 70.340 68.868 0.082 0.000 0.944 110 T HN 0.300 nan 8.240 nan 0.000 0.442 111 V N 3.576 123.572 119.914 0.136 0.000 2.334 111 V HA 0.726 4.850 4.120 0.007 0.000 0.267 111 V C 0.252 176.430 176.094 0.140 0.000 1.040 111 V CA -0.208 62.163 62.300 0.118 0.000 0.866 111 V CB 0.723 32.609 31.823 0.104 0.000 1.019 111 V HN 0.939 nan 8.190 nan 0.000 0.468 112 S N 3.151 118.940 115.700 0.149 0.000 2.587 112 S HA 0.429 4.903 4.470 0.007 0.000 0.269 112 S C 0.459 175.114 174.600 0.093 0.000 1.154 112 S CA -0.095 58.187 58.200 0.135 0.000 0.824 112 S CB 2.241 65.586 63.200 0.241 0.000 1.118 112 S HN 0.483 nan 8.310 nan 0.000 0.462 113 S N 0.993 116.703 115.700 0.017 0.000 2.511 113 S HA 0.421 4.895 4.470 0.007 0.000 0.214 113 S C 0.744 175.312 174.600 -0.054 0.000 0.997 113 S CA 0.269 58.466 58.200 -0.005 0.000 0.908 113 S CB 0.141 63.328 63.200 -0.022 0.000 0.803 113 S HN 1.006 nan 8.310 nan 0.000 0.504 114 A N 2.417 125.128 122.820 -0.182 0.000 2.498 114 A HA 0.225 4.549 4.320 0.007 0.000 0.239 114 A C 0.442 177.959 177.584 -0.111 0.000 1.068 114 A CA 0.178 51.991 52.037 -0.374 0.000 0.766 114 A CB 0.141 18.469 19.000 -1.119 0.000 1.003 114 A HN 0.282 nan 8.150 nan 0.000 0.497 115 K N 1.442 121.817 120.400 -0.042 0.000 2.144 115 K HA 0.235 4.559 4.320 0.007 0.000 0.270 115 K C -0.391 176.365 176.600 0.260 0.000 1.005 115 K CA -0.197 56.154 56.287 0.107 0.000 0.932 115 K CB 0.531 33.066 32.500 0.058 0.000 1.021 115 K HN 0.681 nan 8.250 nan 0.000 0.462 116 T N 3.242 117.967 114.554 0.284 0.000 2.829 116 T HA 0.074 4.428 4.350 0.007 0.000 0.293 116 T C -0.580 174.278 174.700 0.263 0.000 0.970 116 T CA 0.296 62.590 62.100 0.324 0.000 1.168 116 T CB 0.276 69.274 68.868 0.217 0.000 0.911 116 T HN 0.497 nan 8.240 nan 0.000 0.535 117 T N 6.680 121.421 114.554 0.311 0.000 2.879 117 T HA 0.474 4.828 4.350 0.007 0.000 0.290 117 T C -2.598 172.214 174.700 0.186 0.000 0.993 117 T CA -1.467 60.759 62.100 0.209 0.000 0.975 117 T CB 2.010 70.980 68.868 0.170 0.000 0.981 117 T HN 0.291 nan 8.240 nan 0.000 0.439 118 P HA 0.330 nan 4.420 nan 0.000 0.274 118 P C -2.746 174.546 177.300 -0.013 0.000 1.237 118 P CA -1.649 61.496 63.100 0.075 0.000 0.793 118 P CB 0.017 31.773 31.700 0.094 0.000 0.977 119 P HA 0.179 nan 4.420 nan 0.000 0.284 119 P C -0.560 176.669 177.300 -0.118 0.000 1.258 119 P CA -0.324 62.735 63.100 -0.068 0.000 0.824 119 P CB 0.791 32.373 31.700 -0.196 0.000 1.038 120 S N 0.373 115.976 115.700 -0.161 0.000 2.525 120 S HA 0.378 4.852 4.470 0.007 0.000 0.278 120 S C -0.058 174.200 174.600 -0.569 0.000 1.234 120 S CA -0.544 57.442 58.200 -0.356 0.000 1.058 120 S CB 0.619 63.587 63.200 -0.387 0.000 0.983 120 S HN 0.211 nan 8.310 nan 0.000 0.495 121 V N 4.549 124.135 119.914 -0.547 0.000 2.378 121 V HA 0.410 4.534 4.120 0.007 0.000 0.288 121 V C -1.387 174.480 176.094 -0.378 0.000 1.016 121 V CA -0.713 61.338 62.300 -0.414 0.000 0.840 121 V CB 0.333 32.020 31.823 -0.226 0.000 0.994 121 V HN 0.767 nan 8.190 nan 0.000 0.431 122 Y N 6.000 126.313 120.300 0.023 0.000 2.409 122 Y HA 0.579 5.131 4.550 0.004 0.000 0.339 122 Y C -2.165 173.766 175.900 0.053 0.000 1.033 122 Y CA -3.416 54.704 58.100 0.035 0.000 1.094 122 Y CB 1.572 40.056 38.460 0.041 0.000 1.210 122 Y HN 0.398 nan 8.280 nan 0.000 0.456 123 P HA 0.133 nan 4.420 nan 0.000 0.280 123 P C -0.959 176.448 177.300 0.178 0.000 1.244 123 P CA -0.225 62.981 63.100 0.178 0.000 0.784 123 P CB 1.400 33.183 31.700 0.139 0.000 0.913 124 L N 3.377 124.717 121.223 0.194 0.000 2.313 124 L HA 0.521 4.865 4.340 0.007 0.000 0.273 124 L C 0.405 177.347 176.870 0.120 0.000 1.028 124 L CA -0.513 54.419 54.840 0.153 0.000 0.871 124 L CB 0.266 42.428 42.059 0.172 0.000 1.242 124 L HN 0.418 nan 8.230 nan 0.000 0.434 125 A N 5.452 128.325 122.820 0.087 0.000 2.330 125 A HA 0.916 5.240 4.320 0.007 0.000 0.327 125 A C -2.223 175.387 177.584 0.043 0.000 1.155 125 A CA -1.117 50.958 52.037 0.064 0.000 0.803 125 A CB 0.425 19.461 19.000 0.060 0.000 1.208 125 A HN 0.515 nan 8.150 nan 0.000 0.477 126 P HA 0.272 nan 4.420 nan 0.000 0.269 126 P C 0.447 177.758 177.300 0.019 0.000 1.209 126 P CA 0.138 63.252 63.100 0.022 0.000 0.776 126 P CB 0.653 32.363 31.700 0.016 0.000 0.876 127 G N 0.820 109.628 108.800 0.014 0.000 2.569 127 G HA2 0.208 4.172 3.960 0.007 0.000 0.249 127 G HA3 0.208 4.172 3.960 0.007 0.000 0.249 127 G C 1.246 176.152 174.900 0.009 0.000 1.216 127 G CA 0.064 45.171 45.100 0.011 0.000 0.845 127 G HN 0.580 nan 8.290 nan 0.000 0.568 128 S N 0.970 116.675 115.700 0.008 0.000 2.365 128 S HA -0.186 4.288 4.470 0.007 0.000 0.225 128 S C 2.427 177.030 174.600 0.006 0.000 1.039 128 S CA 1.700 59.904 58.200 0.007 0.000 1.033 128 S CB -0.534 62.670 63.200 0.006 0.000 0.887 128 S HN 1.177 nan 8.310 nan 0.000 0.447 129 A N 1.628 124.451 122.820 0.004 0.000 2.239 129 A HA 0.590 4.914 4.320 0.007 0.000 0.209 129 A C 1.217 178.803 177.584 0.004 0.000 1.171 129 A CA 0.553 52.593 52.037 0.003 0.000 0.768 129 A CB -1.099 17.903 19.000 0.003 0.000 0.790 129 A HN 0.927 nan 8.150 nan 0.000 0.478 130 A N 0.269 123.092 122.820 0.005 0.000 2.444 130 A HA 0.449 4.773 4.320 0.007 0.000 0.273 130 A C 0.447 178.033 177.584 0.004 0.000 1.136 130 A CA -0.185 51.855 52.037 0.005 0.000 0.799 130 A CB 0.013 19.017 19.000 0.007 0.000 1.081 130 A HN 0.458 nan 8.150 nan 0.000 0.509 131 Q N 0.987 120.789 119.800 0.003 0.000 2.397 131 Q HA 0.676 5.020 4.340 0.007 0.000 0.193 131 Q C -0.051 175.950 176.000 0.002 0.000 1.083 131 Q CA 0.523 56.328 55.803 0.002 0.000 1.108 131 Q CB 0.772 29.511 28.738 0.002 0.000 1.172 131 Q HN 0.778 nan 8.270 nan 0.000 0.617 132 T N -0.538 114.017 114.554 0.001 0.000 3.128 132 T HA 0.540 4.894 4.350 0.007 0.000 0.363 132 T C -0.549 174.150 174.700 -0.002 0.000 1.610 132 T CA 0.115 62.215 62.100 -0.001 0.000 1.126 132 T CB 0.104 68.971 68.868 -0.002 0.000 1.416 132 T HN 0.739 nan 8.240 nan 0.000 0.480 133 N N 0.430 119.129 118.700 -0.003 0.000 2.592 133 N HA 0.413 5.157 4.740 0.007 0.000 0.290 133 N C 1.885 177.392 175.510 -0.005 0.000 1.364 133 N CA 0.446 53.494 53.050 -0.003 0.000 0.878 133 N CB -0.680 37.806 38.487 -0.003 0.000 1.104 133 N HN 0.838 nan 8.380 nan 0.000 0.485 134 S N -1.604 114.092 115.700 -0.006 0.000 2.474 134 S HA 0.107 4.581 4.470 0.007 0.000 0.235 134 S C 0.553 175.145 174.600 -0.013 0.000 0.997 134 S CA 1.034 59.229 58.200 -0.009 0.000 0.949 134 S CB -0.222 62.973 63.200 -0.008 0.000 0.766 134 S HN 0.570 nan 8.310 nan 0.000 0.517 135 M N 1.955 121.547 119.600 -0.014 0.000 2.535 135 M HA 0.593 5.077 4.480 0.007 0.000 0.314 135 M C -1.143 175.144 176.300 -0.021 0.000 1.153 135 M CA -0.933 54.354 55.300 -0.022 0.000 0.924 135 M CB 2.368 34.954 32.600 -0.023 0.000 1.710 135 M HN 0.190 nan 8.290 nan 0.000 0.451 136 V N -0.208 119.688 119.914 -0.030 0.000 2.680 136 V HA 0.859 4.984 4.120 0.007 0.000 0.309 136 V C -0.610 175.455 176.094 -0.048 0.000 1.052 136 V CA -0.495 61.788 62.300 -0.029 0.000 0.908 136 V CB 1.668 33.477 31.823 -0.023 0.000 1.001 136 V HN 0.797 nan 8.190 nan 0.000 0.431 137 T N 6.360 120.891 114.554 -0.037 0.000 2.794 137 T HA 0.744 5.098 4.350 0.007 0.000 0.280 137 T C -0.499 174.173 174.700 -0.048 0.000 0.987 137 T CA -0.385 61.683 62.100 -0.054 0.000 0.993 137 T CB 1.222 70.081 68.868 -0.016 0.000 0.939 137 T HN 0.526 nan 8.240 nan 0.000 0.449 138 L N 1.529 122.690 121.223 -0.103 0.000 2.293 138 L HA 1.011 5.355 4.340 0.007 0.000 0.264 138 L C 0.784 177.638 176.870 -0.027 0.000 1.029 138 L CA -0.621 54.187 54.840 -0.053 0.000 0.897 138 L CB 1.077 43.089 42.059 -0.078 0.000 1.497 138 L HN 0.896 nan 8.230 nan 0.000 0.495 139 G N -1.253 107.648 108.800 0.168 0.000 2.441 139 G HA2 0.496 4.460 3.960 0.007 0.000 0.294 139 G HA3 0.496 4.460 3.960 0.007 0.000 0.294 139 G C -2.298 172.926 174.900 0.540 0.000 1.393 139 G CA -0.339 44.992 45.100 0.385 0.000 0.796 139 G HN 0.578 nan 8.290 nan 0.000 0.494 140 c N -0.394 118.495 118.600 0.483 0.000 2.686 140 c HA 0.709 5.283 4.570 0.007 0.000 0.318 140 c C -0.743 173.467 174.090 0.200 0.000 1.160 140 c CA -0.596 55.882 56.329 0.248 0.000 1.396 140 c CB 0.917 43.432 42.510 0.009 0.000 1.924 140 c HN 0.823 nan 8.230 nan 0.000 0.471 141 L N 4.599 125.928 121.223 0.177 0.000 2.287 141 L HA 0.723 5.068 4.340 0.007 0.000 0.287 141 L C -0.634 176.287 176.870 0.085 0.000 1.022 141 L CA 0.080 55.029 54.840 0.181 0.000 0.814 141 L CB 1.372 43.590 42.059 0.265 0.000 1.217 141 L HN 0.507 nan 8.230 nan 0.000 0.420 142 V N 6.210 126.169 119.914 0.075 0.000 2.275 142 V HA 0.428 4.552 4.120 0.007 0.000 0.272 142 V C -0.040 176.148 176.094 0.156 0.000 1.028 142 V CA -0.653 61.651 62.300 0.007 0.000 0.810 142 V CB 0.361 32.158 31.823 -0.043 0.000 1.043 142 V HN 0.814 nan 8.190 nan 0.000 0.453 143 K N 2.134 122.591 120.400 0.094 0.000 2.328 143 K HA 0.821 5.145 4.320 0.007 0.000 0.246 143 K C 0.475 177.167 176.600 0.153 0.000 0.955 143 K CA -0.278 56.115 56.287 0.178 0.000 0.817 143 K CB 2.191 34.805 32.500 0.189 0.000 1.208 143 K HN 0.802 nan 8.250 nan 0.000 0.432 144 G N 1.431 110.298 108.800 0.111 0.000 2.212 144 G HA2 -0.264 3.700 3.960 0.007 0.000 0.255 144 G HA3 -0.264 3.700 3.960 0.007 0.000 0.255 144 G C -0.671 174.287 174.900 0.097 0.000 1.062 144 G CA 0.788 45.927 45.100 0.066 0.000 0.815 144 G HN 0.782 nan 8.290 nan 0.000 0.497 145 Y N -2.152 118.177 120.300 0.048 0.000 2.602 145 Y HA 0.896 5.450 4.550 0.006 0.000 0.330 145 Y C -0.488 175.549 175.900 0.230 0.000 1.114 145 Y CA -3.182 54.908 58.100 -0.018 0.000 1.182 145 Y CB 1.512 39.772 38.460 -0.333 0.000 1.305 145 Y HN 0.498 nan 8.280 nan 0.000 0.502 146 F N 2.809 122.865 119.950 0.177 0.000 2.669 146 F HA 0.560 5.091 4.527 0.006 0.000 0.315 146 F C -3.060 172.988 175.800 0.413 0.000 1.109 146 F CA -1.834 56.332 58.000 0.277 0.000 1.028 146 F CB 2.168 41.246 39.000 0.130 0.000 1.287 146 F HN 0.473 nan 8.300 nan 0.000 0.452 147 P HA 0.284 nan 4.420 nan 0.000 0.336 147 P C -0.972 176.255 177.300 -0.121 0.000 1.288 147 P CA -0.213 62.364 63.100 -0.873 0.000 0.766 147 P CB 1.343 32.529 31.700 -0.857 0.000 1.461 148 E N -0.010 119.994 120.200 -0.327 0.000 2.345 148 E HA 0.291 4.645 4.350 0.007 0.000 0.259 148 E C -1.705 174.839 176.600 -0.093 0.000 1.117 148 E CA -1.166 55.108 56.400 -0.208 0.000 0.913 148 E CB 0.063 29.519 29.700 -0.407 0.000 1.057 148 E HN 0.422 nan 8.360 nan 0.000 0.432 149 P HA 0.441 nan 4.420 nan 0.000 0.338 149 P C -0.843 176.455 177.300 -0.003 0.000 1.273 149 P CA -0.520 62.555 63.100 -0.042 0.000 0.778 149 P CB 1.330 32.995 31.700 -0.059 0.000 1.452 150 V N -1.328 118.533 119.914 -0.088 0.000 3.178 150 V HA 0.537 4.661 4.120 0.007 0.000 0.302 150 V C -0.976 175.044 176.094 -0.124 0.000 1.262 150 V CA -0.379 61.820 62.300 -0.168 0.000 1.030 150 V CB 2.362 33.894 31.823 -0.486 0.000 1.074 150 V HN 0.954 nan 8.190 nan 0.000 0.438 151 T N 0.939 115.420 114.554 -0.122 0.000 2.881 151 T HA 0.831 5.185 4.350 0.007 0.000 0.290 151 T C -1.178 173.449 174.700 -0.123 0.000 1.000 151 T CA -0.627 61.416 62.100 -0.095 0.000 0.978 151 T CB 1.517 70.341 68.868 -0.073 0.000 0.997 151 T HN 0.488 nan 8.240 nan 0.000 0.443 152 V N 3.463 123.309 119.914 -0.113 0.000 2.628 152 V HA 0.861 4.985 4.120 0.007 0.000 0.306 152 V C 0.371 176.371 176.094 -0.156 0.000 1.045 152 V CA -0.659 61.535 62.300 -0.176 0.000 0.905 152 V CB 1.901 33.627 31.823 -0.162 0.000 0.997 152 V HN 1.295 nan 8.190 nan 0.000 0.436 153 T N -0.325 114.083 114.554 -0.243 0.000 2.883 153 T HA 0.689 5.043 4.350 0.007 0.000 0.296 153 T C -1.538 173.003 174.700 -0.265 0.000 1.117 153 T CA -0.727 61.292 62.100 -0.135 0.000 1.006 153 T CB 1.764 70.593 68.868 -0.066 0.000 1.191 153 T HN 0.473 nan 8.240 nan 0.000 0.508 154 W N 1.018 122.309 121.300 -0.016 0.000 2.532 154 W HA 0.553 5.217 4.660 0.007 0.000 0.321 154 W C -0.059 176.453 176.519 -0.011 0.000 1.037 154 W CA -0.233 57.105 57.345 -0.011 0.000 1.220 154 W CB 1.027 30.481 29.460 -0.011 0.000 1.361 154 W HN 0.862 nan 8.180 nan 0.000 0.468 155 N N 1.933 120.751 118.700 0.196 0.000 2.740 155 N HA -0.240 4.505 4.740 0.007 0.000 0.248 155 N C 0.162 175.711 175.510 0.065 0.000 1.062 155 N CA 1.565 54.686 53.050 0.118 0.000 0.704 155 N CB -1.682 36.881 38.487 0.128 0.000 0.968 155 N HN 0.479 nan 8.380 nan 0.000 0.547 156 S N -2.936 112.781 115.700 0.029 0.000 3.521 156 S HA -0.134 4.340 4.470 0.007 0.000 0.328 156 S C 1.443 176.054 174.600 0.018 0.000 1.165 156 S CA 1.711 59.914 58.200 0.006 0.000 0.941 156 S CB -1.550 61.652 63.200 0.004 0.000 0.951 156 S HN 1.710 nan 8.310 nan 0.000 0.539 157 G N -0.911 107.915 108.800 0.043 0.000 2.213 157 G HA2 -0.335 3.629 3.960 0.007 0.000 0.236 157 G HA3 -0.335 3.629 3.960 0.007 0.000 0.236 157 G C 0.915 175.844 174.900 0.049 0.000 0.991 157 G CA 0.719 45.845 45.100 0.044 0.000 0.629 157 G HN 0.802 nan 8.290 nan 0.000 0.517 158 S N -0.283 115.447 115.700 0.051 0.000 2.348 158 S HA 0.057 4.531 4.470 0.007 0.000 0.221 158 S C 1.056 175.683 174.600 0.045 0.000 1.033 158 S CA 0.991 59.216 58.200 0.041 0.000 1.010 158 S CB -0.098 63.125 63.200 0.039 0.000 0.891 158 S HN 0.343 nan 8.310 nan 0.000 0.442 159 L N 3.096 124.365 121.223 0.077 0.000 2.505 159 L HA 0.162 4.506 4.340 0.007 0.000 0.279 159 L C 1.308 178.213 176.870 0.058 0.000 1.211 159 L CA -0.005 54.871 54.840 0.061 0.000 1.059 159 L CB -0.344 41.779 42.059 0.108 0.000 1.340 159 L HN 0.292 nan 8.230 nan 0.000 0.447 160 S N -0.799 114.909 115.700 0.014 0.000 2.506 160 S HA 0.182 4.656 4.470 0.007 0.000 0.230 160 S C 1.038 175.610 174.600 -0.048 0.000 1.066 160 S CA -0.191 58.010 58.200 0.003 0.000 0.940 160 S CB 0.081 63.282 63.200 0.001 0.000 0.818 160 S HN 0.432 nan 8.310 nan 0.000 0.518 161 S N 0.777 116.439 115.700 -0.063 0.000 2.592 161 S HA 0.538 5.012 4.470 0.007 0.000 0.271 161 S C 1.083 175.596 174.600 -0.146 0.000 1.326 161 S CA 0.301 58.444 58.200 -0.095 0.000 1.024 161 S CB 0.651 63.809 63.200 -0.070 0.000 0.921 161 S HN 1.237 nan 8.310 nan 0.000 0.527 162 G N 0.969 109.653 108.800 -0.194 0.000 2.179 162 G HA2 -0.207 3.758 3.960 0.007 0.000 0.257 162 G HA3 -0.207 3.758 3.960 0.007 0.000 0.257 162 G C -0.071 174.623 174.900 -0.342 0.000 1.010 162 G CA 0.201 45.153 45.100 -0.246 0.000 0.736 162 G HN 0.664 nan 8.290 nan 0.000 0.513 163 V N -0.082 119.613 119.914 -0.366 0.000 2.483 163 V HA 0.644 4.768 4.120 0.007 0.000 0.295 163 V C 0.036 175.881 176.094 -0.415 0.000 1.035 163 V CA -0.673 61.441 62.300 -0.310 0.000 0.896 163 V CB 1.722 33.480 31.823 -0.108 0.000 0.986 163 V HN 0.408 nan 8.190 nan 0.000 0.447 164 H N 1.254 120.258 119.070 -0.110 0.000 3.092 164 H HA 0.387 4.947 4.556 0.006 0.000 0.308 164 H C -0.508 174.610 175.328 -0.350 0.000 1.047 164 H CA -0.385 55.475 56.048 -0.312 0.000 1.466 164 H CB 1.339 30.832 29.762 -0.448 0.000 1.597 164 H HN 0.614 nan 8.280 nan 0.000 0.512 165 T N 4.468 118.949 114.554 -0.122 0.000 2.738 165 T HA 0.212 4.566 4.350 0.007 0.000 0.298 165 T C -0.053 174.582 174.700 -0.107 0.000 0.962 165 T CA -0.503 61.604 62.100 0.011 0.000 0.972 165 T CB -0.071 68.846 68.868 0.082 0.000 0.928 165 T HN 0.208 nan 8.240 nan 0.000 0.474 166 F N 3.781 123.811 119.950 0.134 0.000 2.382 166 F HA 0.376 4.907 4.527 0.007 0.000 0.331 166 F C -1.660 174.197 175.800 0.095 0.000 1.121 166 F CA -2.489 55.572 58.000 0.103 0.000 1.183 166 F CB -0.154 38.901 39.000 0.093 0.000 1.207 166 F HN 0.330 nan 8.300 nan 0.000 0.555 167 P HA 0.140 nan 4.420 nan 0.000 0.269 167 P C -0.869 176.552 177.300 0.201 0.000 1.209 167 P CA -0.217 62.988 63.100 0.175 0.000 0.776 167 P CB 0.472 32.259 31.700 0.145 0.000 0.876 168 A N 2.582 125.508 122.820 0.178 0.000 2.386 168 A HA 0.454 4.778 4.320 0.007 0.000 0.248 168 A C 0.013 177.756 177.584 0.265 0.000 1.082 168 A CA -0.165 52.011 52.037 0.231 0.000 0.789 168 A CB -0.084 19.025 19.000 0.182 0.000 1.025 168 A HN 0.453 nan 8.150 nan 0.000 0.490 169 V N 0.530 120.605 119.914 0.270 0.000 2.540 169 V HA 0.660 4.784 4.120 0.007 0.000 0.302 169 V C -0.537 175.626 176.094 0.116 0.000 1.035 169 V CA -0.958 61.454 62.300 0.187 0.000 0.873 169 V CB 1.184 33.067 31.823 0.100 0.000 0.992 169 V HN 0.838 nan 8.190 nan 0.000 0.428 170 L N 4.471 125.687 121.223 -0.012 0.000 2.260 170 L HA 0.587 4.931 4.340 0.007 0.000 0.289 170 L C -0.172 176.572 176.870 -0.209 0.000 1.057 170 L CA 0.486 55.111 54.840 -0.358 0.000 0.811 170 L CB 0.831 42.620 42.059 -0.449 0.000 1.184 170 L HN 0.809 nan 8.230 nan 0.000 0.429 171 Q N 3.874 123.542 119.800 -0.219 0.000 2.464 171 Q HA 0.351 4.695 4.340 0.007 0.000 0.256 171 Q C -0.447 175.462 176.000 -0.152 0.000 1.020 171 Q CA -0.243 55.478 55.803 -0.137 0.000 0.716 171 Q CB 1.416 30.105 28.738 -0.082 0.000 1.230 171 Q HN 0.777 nan 8.270 nan 0.000 0.494 172 S N 1.157 116.768 115.700 -0.148 0.000 3.527 172 S HA -0.233 4.241 4.470 0.007 0.000 0.409 172 S C 0.684 175.164 174.600 -0.200 0.000 0.900 172 S CA 1.431 59.543 58.200 -0.146 0.000 1.320 172 S CB -2.161 60.977 63.200 -0.102 0.000 0.915 172 S HN 0.958 nan 8.310 nan 0.000 0.575 173 D N -1.385 118.845 120.400 -0.285 0.000 3.079 173 D HA -0.201 4.443 4.640 0.007 0.000 0.214 173 D C 0.017 176.092 176.300 -0.375 0.000 1.145 173 D CA 1.621 55.353 54.000 -0.448 0.000 0.958 173 D CB -1.791 38.768 40.800 -0.403 0.000 1.117 173 D HN 0.860 nan 8.370 nan 0.000 0.416 174 L N -1.182 119.878 121.223 -0.271 0.000 2.455 174 L HA 0.682 5.026 4.340 0.007 0.000 0.264 174 L C -0.639 176.037 176.870 -0.324 0.000 0.968 174 L CA -1.138 53.596 54.840 -0.178 0.000 0.827 174 L CB 2.135 44.132 42.059 -0.104 0.000 1.317 174 L HN 0.255 nan 8.230 nan 0.000 0.407 175 Y N 0.711 120.807 120.300 -0.340 0.000 2.403 175 Y HA 0.582 5.136 4.550 0.006 0.000 0.323 175 Y C 0.470 176.112 175.900 -0.430 0.000 1.226 175 Y CA -0.215 57.574 58.100 -0.519 0.000 1.235 175 Y CB 2.120 39.961 38.460 -1.033 0.000 1.248 175 Y HN 0.368 nan 8.280 nan 0.000 0.489 176 T N 3.776 118.366 114.554 0.061 0.000 2.933 176 T HA 0.620 4.974 4.350 0.007 0.000 0.305 176 T C -1.573 173.280 174.700 0.255 0.000 1.092 176 T CA -0.698 61.508 62.100 0.176 0.000 1.008 176 T CB 1.310 70.246 68.868 0.113 0.000 1.102 176 T HN 0.602 nan 8.240 nan 0.000 0.469 177 L N 1.894 123.292 121.223 0.292 0.000 2.479 177 L HA 0.936 5.280 4.340 0.007 0.000 0.255 177 L C -1.162 175.841 176.870 0.222 0.000 1.026 177 L CA -0.519 54.477 54.840 0.260 0.000 0.842 177 L CB 2.157 44.384 42.059 0.279 0.000 1.444 177 L HN 0.819 nan 8.230 nan 0.000 0.409 178 S N 0.760 116.618 115.700 0.263 0.000 2.618 178 S HA 0.832 5.307 4.470 0.007 0.000 0.277 178 S C -1.019 173.845 174.600 0.440 0.000 1.138 178 S CA -0.605 57.760 58.200 0.276 0.000 0.844 178 S CB 1.709 65.014 63.200 0.175 0.000 1.127 178 S HN 0.822 nan 8.310 nan 0.000 0.474 179 S N 0.536 116.506 115.700 0.451 0.000 2.566 179 S HA 0.741 5.215 4.470 0.007 0.000 0.273 179 S C -0.979 173.967 174.600 0.576 0.000 1.157 179 S CA -0.393 58.132 58.200 0.542 0.000 0.938 179 S CB 1.195 64.705 63.200 0.517 0.000 1.087 179 S HN 1.414 nan 8.310 nan 0.000 0.474 180 S N 2.267 118.219 115.700 0.420 0.000 2.607 180 S HA 0.939 5.413 4.470 0.007 0.000 0.303 180 S C -0.509 173.958 174.600 -0.222 0.000 1.086 180 S CA -0.661 57.630 58.200 0.152 0.000 0.995 180 S CB 1.403 64.746 63.200 0.239 0.000 1.084 180 S HN 1.526 nan 8.310 nan 0.000 0.507 181 V N -1.461 118.165 119.914 -0.479 0.000 2.851 181 V HA 0.769 4.893 4.120 0.007 0.000 0.307 181 V C -0.657 175.222 176.094 -0.358 0.000 1.129 181 V CA -0.877 61.059 62.300 -0.606 0.000 0.932 181 V CB 1.195 32.340 31.823 -1.130 0.000 1.024 181 V HN 1.031 nan 8.190 nan 0.000 0.426 182 T N 2.163 116.567 114.554 -0.249 0.000 2.758 182 T HA 0.792 5.146 4.350 0.007 0.000 0.285 182 T C -0.095 174.517 174.700 -0.146 0.000 0.981 182 T CA -0.558 61.449 62.100 -0.154 0.000 0.965 182 T CB 1.304 70.114 68.868 -0.096 0.000 0.927 182 T HN 1.589 nan 8.240 nan 0.000 0.448 183 V N 0.078 119.921 119.914 -0.117 0.000 3.001 183 V HA 0.785 4.909 4.120 0.007 0.000 0.314 183 V C -3.154 172.907 176.094 -0.055 0.000 1.099 183 V CA -3.519 58.729 62.300 -0.087 0.000 0.989 183 V CB 1.666 33.438 31.823 -0.085 0.000 1.040 183 V HN 0.489 nan 8.190 nan 0.000 0.434 184 P HA 0.240 nan 4.420 nan 0.000 0.269 184 P C 0.762 178.049 177.300 -0.022 0.000 1.209 184 P CA 0.261 63.344 63.100 -0.027 0.000 0.776 184 P CB 0.814 32.501 31.700 -0.021 0.000 0.876 185 S N 0.914 116.604 115.700 -0.017 0.000 2.419 185 S HA -0.152 4.322 4.470 0.007 0.000 0.233 185 S C 1.840 176.436 174.600 -0.007 0.000 1.016 185 S CA 1.751 59.944 58.200 -0.012 0.000 0.974 185 S CB -0.777 62.418 63.200 -0.009 0.000 0.786 185 S HN 0.644 nan 8.310 nan 0.000 0.492 186 S N 2.615 118.311 115.700 -0.007 0.000 2.356 186 S HA -0.041 4.433 4.470 0.007 0.000 0.223 186 S C -0.583 174.016 174.600 -0.002 0.000 1.032 186 S CA 0.991 59.189 58.200 -0.004 0.000 1.005 186 S CB -2.004 61.194 63.200 -0.004 0.000 0.867 186 S HN 0.491 nan 8.310 nan 0.000 0.449 187 P HA 0.129 nan 4.420 nan 0.000 0.242 187 P C 0.008 177.309 177.300 0.003 0.000 1.197 187 P CA 0.564 63.664 63.100 -0.001 0.000 0.765 187 P CB 0.076 31.774 31.700 -0.004 0.000 0.936 188 R N 1.432 121.932 120.500 0.001 0.000 2.476 188 R HA 0.300 4.644 4.340 0.007 0.000 0.305 188 R C -2.066 174.239 176.300 0.008 0.000 0.965 188 R CA -1.836 54.267 56.100 0.006 0.000 0.867 188 R CB 1.690 31.989 30.300 -0.002 0.000 1.176 188 R HN -0.035 nan 8.270 nan 0.000 0.447 189 P HA 0.101 nan 4.420 nan 0.000 0.257 189 P C 0.312 177.623 177.300 0.018 0.000 1.325 189 P CA 0.028 63.140 63.100 0.020 0.000 0.850 189 P CB 0.560 32.273 31.700 0.023 0.000 1.324 190 S N 0.065 115.773 115.700 0.013 0.000 2.372 190 S HA -0.134 4.341 4.470 0.007 0.000 0.227 190 S C 0.990 175.599 174.600 0.015 0.000 1.044 190 S CA 1.328 59.535 58.200 0.012 0.000 1.050 190 S CB -0.325 62.880 63.200 0.008 0.000 0.901 190 S HN 0.350 nan 8.310 nan 0.000 0.447 191 E N 1.096 121.306 120.200 0.016 0.000 2.207 191 E HA 0.359 4.714 4.350 0.007 0.000 0.270 191 E C -0.739 175.879 176.600 0.030 0.000 0.927 191 E CA -0.269 56.144 56.400 0.021 0.000 0.799 191 E CB 1.489 31.199 29.700 0.017 0.000 1.172 191 E HN 0.047 nan 8.360 nan 0.000 0.404 192 T N 1.249 115.825 114.554 0.037 0.000 2.870 192 T HA 0.233 4.587 4.350 0.007 0.000 0.300 192 T C 0.096 174.841 174.700 0.074 0.000 0.989 192 T CA -0.249 61.882 62.100 0.052 0.000 1.139 192 T CB 0.443 69.339 68.868 0.047 0.000 0.920 192 T HN 0.084 nan 8.240 nan 0.000 0.537 193 V N 3.360 123.336 119.914 0.103 0.000 2.448 193 V HA 0.698 4.822 4.120 0.007 0.000 0.295 193 V C 0.222 176.458 176.094 0.237 0.000 1.025 193 V CA -0.635 61.768 62.300 0.172 0.000 0.859 193 V CB 1.913 33.817 31.823 0.136 0.000 0.988 193 V HN 0.986 nan 8.190 nan 0.000 0.431 194 T N 4.091 118.810 114.554 0.276 0.000 2.952 194 T HA 0.461 4.816 4.350 0.007 0.000 0.305 194 T C -0.562 174.126 174.700 -0.019 0.000 1.064 194 T CA -0.462 61.724 62.100 0.143 0.000 1.008 194 T CB 0.949 69.848 68.868 0.052 0.000 1.078 194 T HN 1.032 nan 8.240 nan 0.000 0.459 195 c N 4.779 123.150 118.600 -0.381 0.000 2.341 195 c HA 0.777 5.352 4.570 0.007 0.000 0.338 195 c C -0.072 173.751 174.090 -0.446 0.000 1.257 195 c CA -1.078 54.729 56.329 -0.869 0.000 1.883 195 c CB -0.145 41.499 42.510 -1.443 0.000 2.334 195 c HN 0.830 nan 8.230 nan 0.000 0.524 196 N N 2.477 120.940 118.700 -0.395 0.000 2.417 196 N HA 0.526 5.270 4.740 0.007 0.000 0.274 196 N C -1.292 174.070 175.510 -0.248 0.000 0.987 196 N CA -0.300 52.608 53.050 -0.237 0.000 0.912 196 N CB 2.067 40.459 38.487 -0.158 0.000 1.177 196 N HN 0.647 nan 8.380 nan 0.000 0.490 197 V N 1.070 120.861 119.914 -0.204 0.000 2.409 197 V HA 0.603 4.728 4.120 0.007 0.000 0.290 197 V C -0.164 175.843 176.094 -0.145 0.000 1.017 197 V CA -0.862 61.321 62.300 -0.196 0.000 0.841 197 V CB 1.216 32.908 31.823 -0.219 0.000 1.003 197 V HN 0.788 nan 8.190 nan 0.000 0.426 198 A N 3.060 125.804 122.820 -0.127 0.000 2.330 198 A HA 0.784 5.108 4.320 0.007 0.000 0.327 198 A C -0.863 176.685 177.584 -0.060 0.000 1.155 198 A CA -0.459 51.527 52.037 -0.085 0.000 0.803 198 A CB 0.810 19.764 19.000 -0.078 0.000 1.208 198 A HN 0.982 nan 8.150 nan 0.000 0.477 199 H N 4.244 123.222 119.070 -0.153 0.000 2.791 199 H HA 0.392 4.952 4.556 0.007 0.000 0.272 199 H C -2.042 173.229 175.328 -0.094 0.000 1.188 199 H CA -2.103 53.850 56.048 -0.158 0.000 1.436 199 H CB 1.318 30.985 29.762 -0.158 0.000 1.467 199 H HN 0.348 nan 8.280 nan 0.000 0.500 200 P HA -0.250 nan 4.420 nan 0.000 0.217 200 P C 1.189 178.292 177.300 -0.329 0.000 1.151 200 P CA 1.832 64.782 63.100 -0.250 0.000 0.849 200 P CB 0.254 31.849 31.700 -0.176 0.000 0.787 201 A N 0.794 123.260 122.820 -0.590 0.000 1.898 201 A HA -0.132 4.192 4.320 0.007 0.000 0.216 201 A C 2.310 179.748 177.584 -0.243 0.000 1.181 201 A CA 2.312 54.109 52.037 -0.400 0.000 0.620 201 A CB -1.352 17.418 19.000 -0.384 0.000 0.819 201 A HN 0.411 nan 8.150 nan 0.000 0.442 202 S N -1.889 113.660 115.700 -0.251 0.000 2.575 202 S HA 0.235 4.709 4.470 0.007 0.000 0.215 202 S C 0.608 175.197 174.600 -0.017 0.000 0.966 202 S CA 0.718 58.919 58.200 0.002 0.000 0.911 202 S CB -0.282 63.041 63.200 0.206 0.000 0.780 202 S HN 0.767 nan 8.310 nan 0.000 0.514 203 S N 1.343 116.998 115.700 -0.075 0.000 3.749 203 S HA -0.125 4.349 4.470 0.007 0.000 0.348 203 S C 0.278 174.864 174.600 -0.024 0.000 1.045 203 S CA 0.884 59.053 58.200 -0.051 0.000 1.051 203 S CB -2.457 60.723 63.200 -0.034 0.000 0.898 203 S HN 1.125 nan 8.310 nan 0.000 0.472 204 T N -2.468 112.081 114.554 -0.009 0.000 2.885 204 T HA 0.829 5.183 4.350 0.007 0.000 0.285 204 T C -0.609 174.081 174.700 -0.017 0.000 1.019 204 T CA -0.103 61.999 62.100 0.003 0.000 1.010 204 T CB 2.135 71.025 68.868 0.037 0.000 1.022 204 T HN 0.727 nan 8.240 nan 0.000 0.466 205 K N 1.218 121.599 120.400 -0.032 0.000 2.535 205 K HA 0.760 5.084 4.320 0.007 0.000 0.250 205 K C -1.343 175.223 176.600 -0.057 0.000 0.948 205 K CA -0.816 55.440 56.287 -0.051 0.000 0.796 205 K CB 1.914 34.385 32.500 -0.048 0.000 1.216 205 K HN 0.834 nan 8.250 nan 0.000 0.432 206 V N 2.410 122.277 119.914 -0.079 0.000 2.841 206 V HA 0.563 4.687 4.120 0.007 0.000 0.310 206 V C -1.320 174.712 176.094 -0.102 0.000 1.090 206 V CA -0.964 61.287 62.300 -0.082 0.000 0.930 206 V CB 2.271 34.040 31.823 -0.089 0.000 1.014 206 V HN 0.998 nan 8.190 nan 0.000 0.425 207 D N 2.617 122.967 120.400 -0.084 0.000 2.340 207 D HA 0.618 5.262 4.640 0.007 0.000 0.240 207 D C -0.780 175.472 176.300 -0.080 0.000 1.001 207 D CA -0.627 53.316 54.000 -0.093 0.000 0.888 207 D CB 2.534 43.296 40.800 -0.064 0.000 1.310 207 D HN 0.355 nan 8.370 nan 0.000 0.474 208 K N 1.381 121.726 120.400 -0.092 0.000 2.668 208 K HA 0.184 4.508 4.320 0.007 0.000 0.246 208 K C -0.981 175.615 176.600 -0.006 0.000 0.976 208 K CA -0.591 55.667 56.287 -0.049 0.000 0.902 208 K CB 1.033 33.492 32.500 -0.068 0.000 1.172 208 K HN 0.201 nan 8.250 nan 0.000 0.452 209 K N 4.686 125.103 120.400 0.028 0.000 2.270 209 K HA 0.333 4.657 4.320 0.007 0.000 0.276 209 K C -0.524 176.130 176.600 0.091 0.000 1.023 209 K CA -0.403 55.923 56.287 0.064 0.000 0.955 209 K CB 0.518 33.048 32.500 0.050 0.000 0.975 209 K HN 0.629 nan 8.250 nan 0.000 0.471 210 I N 5.542 126.189 120.570 0.128 0.000 2.312 210 I HA 0.199 4.374 4.170 0.007 0.000 0.290 210 I C -0.155 176.017 176.117 0.090 0.000 1.008 210 I CA -1.012 60.366 61.300 0.129 0.000 1.226 210 I CB 1.255 39.363 38.000 0.181 0.000 1.371 210 I HN 0.323 nan 8.210 nan 0.000 0.468 211 V N 3.625 123.582 119.914 0.072 0.000 2.960 211 V HA 0.704 4.828 4.120 0.007 0.000 0.315 211 V C -2.339 173.783 176.094 0.047 0.000 1.087 211 V CA -2.025 60.307 62.300 0.053 0.000 0.982 211 V CB 0.896 32.746 31.823 0.044 0.000 1.039 211 V HN 0.497 nan 8.190 nan 0.000 0.437 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.118 63.100 0.030 0.000 0.800 212 P CB 0.000 31.714 31.700 0.023 0.000 0.726