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 2xem_1_D DATA FIRST_RESID 4 DATA SEQUENCE HHHMPDSYVH RHVVTFDETN LVGNVYFAHY LHWQGHCREH FLADHAPGVM DATA SEQUENCE AALADGLALV TVDCHADFYA EGSAFDEVEV RMMLDRLDGH RIAMSFDYVR DATA SEQUENCE VAPGPPTLLA QGRQTVACMR RAGHGLEPVE VPAELRRALS RYAVVA 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.156 175.328 -0.287 0.000 0.993 4 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 4 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 5 H N 1.773 120.786 119.070 -0.095 0.000 2.645 5 H HA 0.211 4.767 4.556 0.000 0.000 0.257 5 H C 0.674 176.032 175.328 0.049 0.000 1.269 5 H CA 0.080 56.077 56.048 -0.084 0.000 1.409 5 H CB 0.299 29.982 29.762 -0.130 0.000 1.434 5 H HN 0.543 nan 8.280 nan 0.000 0.505 6 H N 3.002 122.097 119.070 0.042 0.000 2.265 6 H HA -0.140 4.416 4.556 0.000 0.000 0.293 6 H C 0.865 176.219 175.328 0.042 0.000 1.089 6 H CA 1.494 57.562 56.048 0.034 0.000 1.244 6 H CB 0.488 30.259 29.762 0.014 0.000 1.355 6 H HN 0.480 nan 8.280 nan 0.000 0.485 7 M N 2.191 121.866 119.600 0.124 0.000 2.200 7 M HA 0.315 4.795 4.480 0.000 0.000 0.355 7 M C -2.493 173.827 176.300 0.033 0.000 1.283 7 M CA -1.816 53.510 55.300 0.043 0.000 1.124 7 M CB 1.230 33.867 32.600 0.062 0.000 1.625 7 M HN -0.110 nan 8.290 nan 0.000 0.463 8 P HA 0.081 nan 4.420 nan 0.000 0.271 8 P C -1.153 176.141 177.300 -0.009 0.000 1.218 8 P CA -0.151 62.941 63.100 -0.014 0.000 0.780 8 P CB 0.299 31.985 31.700 -0.022 0.000 0.901 9 D N 0.738 121.119 120.400 -0.032 0.000 2.362 9 D HA 0.128 4.768 4.640 0.000 0.000 0.242 9 D C -0.233 176.189 176.300 0.203 0.000 1.132 9 D CA -0.244 53.765 54.000 0.014 0.000 0.907 9 D CB 0.383 41.155 40.800 -0.046 0.000 1.195 9 D HN 0.341 nan 8.370 nan 0.000 0.429 10 S N 0.332 116.146 115.700 0.190 0.000 2.621 10 S HA 0.388 4.858 4.470 0.000 0.000 0.302 10 S C -0.647 174.003 174.600 0.084 0.000 1.093 10 S CA -1.069 57.241 58.200 0.183 0.000 1.017 10 S CB 0.983 64.200 63.200 0.028 0.000 1.077 10 S HN 0.529 nan 8.310 nan 0.000 0.517 11 Y N 1.907 121.936 120.300 -0.450 0.000 2.377 11 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 11 Y C -0.746 175.073 175.900 -0.135 0.000 1.108 11 Y CA -0.407 57.414 58.100 -0.464 0.000 1.308 11 Y CB 0.522 38.560 38.460 -0.703 0.000 1.216 11 Y HN 0.551 nan 8.280 nan 0.000 0.518 12 V N 7.355 126.766 119.914 -0.838 0.000 2.357 12 V HA 0.151 4.272 4.120 0.000 0.000 0.284 12 V C -0.896 174.834 176.094 -0.607 0.000 1.018 12 V CA -0.703 61.299 62.300 -0.496 0.000 0.841 12 V CB 0.675 32.342 31.823 -0.259 0.000 0.991 12 V HN 0.788 nan 8.190 nan 0.000 0.437 13 H N 5.252 124.147 119.070 -0.291 0.000 2.556 13 H HA 0.492 5.048 4.556 0.000 0.000 0.310 13 H C 0.028 175.373 175.328 0.030 0.000 1.057 13 H CA -0.443 55.598 56.048 -0.011 0.000 1.264 13 H CB 0.670 30.581 29.762 0.248 0.000 1.404 13 H HN 0.615 nan 8.280 nan 0.000 0.462 14 R N 4.328 124.583 120.500 -0.408 0.000 2.265 14 R HA 0.177 4.517 4.340 0.000 0.000 0.314 14 R C -1.049 174.949 176.300 -0.504 0.000 1.053 14 R CA -0.448 55.447 56.100 -0.342 0.000 0.931 14 R CB 0.235 30.421 30.300 -0.192 0.000 1.024 14 R HN 0.785 nan 8.270 nan 0.000 0.457 15 H N 4.272 123.063 119.070 -0.465 0.000 2.689 15 H HA 0.256 4.812 4.556 0.000 0.000 0.346 15 H C -1.551 173.560 175.328 -0.362 0.000 1.037 15 H CA -0.589 55.178 56.048 -0.468 0.000 1.234 15 H CB 1.724 31.089 29.762 -0.662 0.000 1.572 15 H HN 0.312 nan 8.280 nan 0.000 0.524 16 V N 6.090 125.488 119.914 -0.859 0.000 2.383 16 V HA 0.087 4.208 4.120 0.000 0.000 0.275 16 V C 0.497 176.072 176.094 -0.866 0.000 1.036 16 V CA -0.749 61.180 62.300 -0.618 0.000 0.889 16 V CB 1.250 32.900 31.823 -0.289 0.000 0.985 16 V HN 0.517 nan 8.190 nan 0.000 0.459 17 V N 5.534 125.163 119.914 -0.474 0.000 2.529 17 V HA 0.179 4.299 4.120 0.000 0.000 0.292 17 V C 0.887 176.880 176.094 -0.168 0.000 1.028 17 V CA 0.152 62.360 62.300 -0.152 0.000 1.074 17 V CB 0.867 32.715 31.823 0.041 0.000 0.958 17 V HN 1.079 nan 8.190 nan 0.000 0.481 18 T N 1.548 116.055 114.554 -0.078 0.000 2.944 18 T HA 0.491 4.841 4.350 0.000 0.000 0.284 18 T C 0.748 175.427 174.700 -0.034 0.000 1.010 18 T CA -0.536 61.516 62.100 -0.081 0.000 1.025 18 T CB 0.985 69.823 68.868 -0.049 0.000 1.079 18 T HN 0.195 nan 8.240 nan 0.000 0.516 19 F N 1.757 121.566 119.950 -0.236 0.000 2.161 19 F HA -0.047 4.480 4.527 -0.001 0.000 0.300 19 F C 2.323 178.052 175.800 -0.118 0.000 1.089 19 F CA 1.807 59.706 58.000 -0.169 0.000 1.282 19 F CB -0.526 38.382 39.000 -0.154 0.000 1.010 19 F HN 0.763 nan 8.300 nan 0.000 0.485 20 D N -0.350 120.080 120.400 0.050 0.000 2.378 20 D HA -0.166 4.474 4.640 0.000 0.000 0.222 20 D C 1.226 177.431 176.300 -0.158 0.000 0.980 20 D CA 0.964 54.946 54.000 -0.031 0.000 0.907 20 D CB -0.805 39.974 40.800 -0.034 0.000 0.899 20 D HN 0.402 nan 8.370 nan 0.000 0.527 21 E N -0.221 119.844 120.200 -0.224 0.000 2.472 21 E HA 0.049 4.399 4.350 0.000 0.000 0.196 21 E C 0.758 177.293 176.600 -0.107 0.000 1.033 21 E CA 0.218 56.324 56.400 -0.490 0.000 0.886 21 E CB 0.469 29.965 29.700 -0.340 0.000 0.944 21 E HN 0.451 nan 8.360 nan 0.000 0.492 22 T N -0.145 114.368 114.554 -0.067 0.000 2.814 22 T HA 0.342 4.692 4.350 0.000 0.000 0.284 22 T C 0.071 174.791 174.700 0.033 0.000 0.998 22 T CA -0.718 61.367 62.100 -0.025 0.000 0.935 22 T CB 1.159 69.925 68.868 -0.169 0.000 1.167 22 T HN 0.183 nan 8.240 nan 0.000 0.545 23 N N -1.350 117.374 118.700 0.039 0.000 2.934 23 N HA 0.319 5.059 4.740 0.000 0.000 0.253 23 N C 1.060 176.586 175.510 0.027 0.000 1.466 23 N CA -0.744 52.333 53.050 0.045 0.000 0.858 23 N CB 0.822 39.384 38.487 0.126 0.000 1.459 23 N HN 0.726 nan 8.380 nan 0.000 0.532 24 L N -1.379 119.859 121.223 0.025 0.000 2.187 24 L HA -0.002 4.339 4.340 0.000 0.000 0.213 24 L C 0.946 177.830 176.870 0.023 0.000 1.100 24 L CA 1.137 55.989 54.840 0.021 0.000 0.765 24 L CB -0.612 41.458 42.059 0.018 0.000 0.904 24 L HN 0.435 nan 8.230 nan 0.000 0.437 25 V N 1.259 121.194 119.914 0.035 0.000 2.594 25 V HA -0.073 4.048 4.120 0.000 0.000 0.253 25 V C 2.050 178.155 176.094 0.018 0.000 1.069 25 V CA 1.664 63.981 62.300 0.028 0.000 1.082 25 V CB -1.010 30.833 31.823 0.034 0.000 0.680 25 V HN 0.892 nan 8.190 nan 0.000 0.469 26 G N 0.425 109.231 108.800 0.010 0.000 2.201 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.212 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.212 26 G C 0.112 175.003 174.900 -0.015 0.000 0.994 26 G CA 0.123 45.214 45.100 -0.014 0.000 0.644 26 G HN 0.677 nan 8.290 nan 0.000 0.508 27 N N -0.214 118.498 118.700 0.019 0.000 2.563 27 N HA 0.565 5.305 4.740 0.000 0.000 0.288 27 N C -0.042 175.513 175.510 0.076 0.000 1.246 27 N CA -0.566 52.511 53.050 0.046 0.000 0.946 27 N CB 1.855 40.374 38.487 0.054 0.000 1.213 27 N HN 0.066 nan 8.380 nan 0.000 0.578 28 V N 1.352 121.342 119.914 0.127 0.000 2.485 28 V HA -0.062 4.058 4.120 0.000 0.000 0.287 28 V C -0.038 176.173 176.094 0.195 0.000 1.022 28 V CA -0.210 62.191 62.300 0.169 0.000 1.067 28 V CB -1.042 30.882 31.823 0.170 0.000 0.967 28 V HN 0.543 nan 8.190 nan 0.000 0.479 29 Y N 6.119 126.486 120.300 0.112 0.000 2.717 29 Y HA 0.002 4.553 4.550 0.002 0.000 0.330 29 Y C 1.240 177.069 175.900 -0.118 0.000 1.217 29 Y CA -0.030 58.078 58.100 0.012 0.000 1.506 29 Y CB 0.463 38.907 38.460 -0.027 0.000 1.268 29 Y HN 0.710 nan 8.280 nan 0.000 0.561 30 F N 3.528 122.951 119.950 -0.879 0.000 2.154 30 F HA -0.187 4.340 4.527 0.000 0.000 0.301 30 F C 1.834 177.409 175.800 -0.376 0.000 1.087 30 F CA 1.303 58.813 58.000 -0.817 0.000 1.274 30 F CB -0.990 37.239 39.000 -1.285 0.000 1.009 30 F HN 0.438 nan 8.300 nan 0.000 0.485 31 A N 0.392 122.305 122.820 -1.512 0.000 2.067 31 A HA -0.157 4.164 4.320 0.000 0.000 0.219 31 A C 1.953 179.248 177.584 -0.481 0.000 1.158 31 A CA 1.387 52.847 52.037 -0.963 0.000 0.661 31 A CB -1.278 17.182 19.000 -0.901 0.000 0.801 31 A HN 0.663 nan 8.150 nan 0.000 0.452 32 H N -1.593 117.278 119.070 -0.332 0.000 2.422 32 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 32 H C 1.728 176.353 175.328 -1.171 0.000 1.098 32 H CA 1.785 57.463 56.048 -0.615 0.000 1.315 32 H CB -0.492 28.875 29.762 -0.659 0.000 1.382 32 H HN 0.747 nan 8.280 nan 0.000 0.523 33 Y N 0.308 120.029 120.300 -0.964 0.000 2.256 33 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 33 Y C 2.500 178.192 175.900 -0.347 0.000 1.155 33 Y CA 0.260 57.867 58.100 -0.821 0.000 1.203 33 Y CB -0.033 38.078 38.460 -0.582 0.000 0.980 33 Y HN 0.098 nan 8.280 nan 0.000 0.530 34 L N -0.878 120.251 121.223 -0.157 0.000 2.109 34 L HA -0.196 4.144 4.340 0.000 0.000 0.207 34 L C 2.268 178.986 176.870 -0.252 0.000 1.086 34 L CA 1.721 56.458 54.840 -0.172 0.000 0.760 34 L CB -1.565 40.389 42.059 -0.177 0.000 0.910 34 L HN 0.420 nan 8.230 nan 0.000 0.437 35 H N -1.439 117.435 119.070 -0.325 0.000 2.353 35 H HA -0.237 4.318 4.556 -0.001 0.000 0.298 35 H C 2.099 177.077 175.328 -0.583 0.000 1.103 35 H CA 1.878 57.696 56.048 -0.383 0.000 1.293 35 H CB -0.027 29.571 29.762 -0.273 0.000 1.372 35 H HN 0.376 nan 8.280 nan 0.000 0.501 36 W N 1.775 122.846 121.300 -0.381 0.000 2.392 36 W HA -0.100 4.560 4.660 0.001 0.000 0.279 36 W C 2.354 178.711 176.519 -0.270 0.000 1.225 36 W CA 0.306 57.461 57.345 -0.317 0.000 1.233 36 W CB -0.865 28.559 29.460 -0.059 0.000 1.122 36 W HN 0.344 nan 8.180 nan 0.000 0.561 37 Q N -0.494 119.195 119.800 -0.184 0.000 2.084 37 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 37 Q C 2.573 178.456 176.000 -0.195 0.000 0.978 37 Q CA 1.737 57.209 55.803 -0.551 0.000 0.844 37 Q CB -0.884 27.395 28.738 -0.764 0.000 0.898 37 Q HN 0.316 nan 8.270 nan 0.000 0.426 38 G N 0.642 109.350 108.800 -0.153 0.000 2.433 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 38 G C 0.991 175.940 174.900 0.082 0.000 1.186 38 G CA 1.074 46.155 45.100 -0.031 0.000 0.779 38 G HN 0.327 nan 8.290 nan 0.000 0.543 39 H N -0.143 118.936 119.070 0.014 0.000 2.319 39 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 39 H C 2.756 177.896 175.328 -0.314 0.000 1.092 39 H CA 0.861 56.852 56.048 -0.095 0.000 1.302 39 H CB -1.223 28.514 29.762 -0.042 0.000 1.373 39 H HN 0.377 nan 8.280 nan 0.000 0.497 40 C N 2.236 121.430 119.300 -0.177 0.000 2.413 40 C HA -0.157 4.303 4.460 0.000 0.000 0.277 40 C C 3.043 178.161 174.990 0.213 0.000 1.228 40 C CA 1.531 60.550 59.018 0.001 0.000 1.731 40 C CB -0.743 27.153 27.740 0.259 0.000 2.042 40 C HN 0.735 nan 8.230 nan 0.000 0.468 41 R N 0.762 121.376 120.500 0.189 0.000 2.115 41 R HA -0.078 4.262 4.340 0.000 0.000 0.230 41 R C 1.852 178.258 176.300 0.176 0.000 1.111 41 R CA 2.053 58.257 56.100 0.173 0.000 0.976 41 R CB -0.701 29.689 30.300 0.150 0.000 0.870 41 R HN 0.615 nan 8.270 nan 0.000 0.445 42 E N 0.111 120.400 120.200 0.148 0.000 2.072 42 E HA -0.199 4.151 4.350 0.000 0.000 0.191 42 E C 1.918 178.619 176.600 0.169 0.000 0.985 42 E CA 1.108 57.588 56.400 0.133 0.000 0.801 42 E CB -0.189 29.578 29.700 0.112 0.000 0.750 42 E HN 0.402 nan 8.360 nan 0.000 0.452 43 H N 0.244 119.364 119.070 0.084 0.000 2.353 43 H HA -0.160 4.397 4.556 0.001 0.000 0.300 43 H C 1.757 177.140 175.328 0.091 0.000 1.090 43 H CA 1.368 57.507 56.048 0.152 0.000 1.327 43 H CB -0.424 29.519 29.762 0.302 0.000 1.383 43 H HN 0.157 nan 8.280 nan 0.000 0.508 44 F N 0.761 120.615 119.950 -0.159 0.000 2.069 44 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 44 F C 2.337 177.978 175.800 -0.265 0.000 1.113 44 F CA 1.558 59.159 58.000 -0.664 0.000 1.214 44 F CB -0.640 37.913 39.000 -0.745 0.000 0.978 44 F HN 0.140 nan 8.300 nan 0.000 0.474 45 L N 0.013 121.177 121.223 -0.098 0.000 2.012 45 L HA -0.260 4.080 4.340 0.000 0.000 0.210 45 L C 2.812 179.598 176.870 -0.139 0.000 1.073 45 L CA 1.386 56.164 54.840 -0.103 0.000 0.748 45 L CB -1.409 40.672 42.059 0.036 0.000 0.891 45 L HN 0.272 nan 8.230 nan 0.000 0.431 46 A N -0.379 122.407 122.820 -0.056 0.000 1.933 46 A HA -0.215 4.105 4.320 0.000 0.000 0.218 46 A C 1.923 179.436 177.584 -0.119 0.000 1.175 46 A CA 2.006 54.024 52.037 -0.031 0.000 0.628 46 A CB -0.423 18.618 19.000 0.068 0.000 0.814 46 A HN 0.375 nan 8.150 nan 0.000 0.444 47 D N -1.723 118.522 120.400 -0.259 0.000 2.162 47 D HA -0.028 4.613 4.640 0.000 0.000 0.203 47 D C 1.284 177.156 176.300 -0.714 0.000 0.967 47 D CA 1.150 54.839 54.000 -0.519 0.000 0.840 47 D CB -0.115 40.240 40.800 -0.741 0.000 0.972 47 D HN 0.609 nan 8.370 nan 0.000 0.482 48 H N -1.570 117.250 119.070 -0.416 0.000 3.440 48 H HA 0.517 5.073 4.556 0.000 0.000 0.259 48 H C 0.028 175.159 175.328 -0.329 0.000 1.120 48 H CA 0.204 55.989 56.048 -0.438 0.000 1.191 48 H CB 1.223 30.524 29.762 -0.769 0.000 1.537 48 H HN -0.004 nan 8.280 nan 0.000 0.547 49 A N 2.168 124.858 122.820 -0.217 0.000 3.308 49 A HA 0.303 4.623 4.320 0.000 0.000 0.275 49 A C -1.857 175.689 177.584 -0.063 0.000 0.950 49 A CA -0.857 51.123 52.037 -0.095 0.000 0.987 49 A CB 0.533 19.503 19.000 -0.049 0.000 1.146 49 A HN -0.053 nan 8.150 nan 0.000 0.488 50 P HA -0.136 nan 4.420 nan 0.000 0.220 50 P C 1.666 178.956 177.300 -0.016 0.000 1.148 50 P CA 1.884 64.961 63.100 -0.039 0.000 0.803 50 P CB 0.066 31.744 31.700 -0.037 0.000 0.782 51 G N 0.468 109.262 108.800 -0.010 0.000 2.422 51 G HA2 -0.195 3.766 3.960 0.000 0.000 0.218 51 G HA3 -0.195 3.766 3.960 0.000 0.000 0.218 51 G C 1.686 176.590 174.900 0.006 0.000 1.146 51 G CA 0.718 45.818 45.100 0.000 0.000 0.769 51 G HN 0.180 nan 8.290 nan 0.000 0.547 52 V N 1.301 121.221 119.914 0.009 0.000 2.307 52 V HA -0.224 3.896 4.120 0.000 0.000 0.245 52 V C 2.685 178.791 176.094 0.020 0.000 1.045 52 V CA 2.119 64.431 62.300 0.020 0.000 1.024 52 V CB -0.537 31.306 31.823 0.034 0.000 0.651 52 V HN 0.525 nan 8.190 nan 0.000 0.449 53 M N 0.767 120.375 119.600 0.012 0.000 2.089 53 M HA -0.257 4.223 4.480 0.000 0.000 0.257 53 M C 2.102 178.410 176.300 0.013 0.000 1.071 53 M CA 2.657 57.965 55.300 0.014 0.000 1.096 53 M CB -0.350 32.253 32.600 0.004 0.000 1.330 53 M HN 0.318 nan 8.290 nan 0.000 0.403 54 A N 0.125 122.950 122.820 0.008 0.000 1.898 54 A HA 0.019 4.339 4.320 0.000 0.000 0.216 54 A C 2.334 179.924 177.584 0.010 0.000 1.181 54 A CA 1.801 53.843 52.037 0.008 0.000 0.620 54 A CB -1.184 17.819 19.000 0.005 0.000 0.819 54 A HN 0.718 nan 8.150 nan 0.000 0.442 55 A N -0.239 122.589 122.820 0.013 0.000 2.019 55 A HA 0.013 4.333 4.320 0.000 0.000 0.219 55 A C 1.962 179.555 177.584 0.015 0.000 1.164 55 A CA 1.270 53.316 52.037 0.014 0.000 0.644 55 A CB -0.594 18.416 19.000 0.017 0.000 0.805 55 A HN 0.486 nan 8.150 nan 0.000 0.449 56 L N -1.253 119.981 121.223 0.018 0.000 2.549 56 L HA -0.085 4.255 4.340 0.000 0.000 0.229 56 L C 2.411 179.291 176.870 0.015 0.000 1.158 56 L CA 0.685 55.537 54.840 0.020 0.000 0.842 56 L CB -0.254 41.821 42.059 0.026 0.000 0.952 56 L HN 0.433 nan 8.230 nan 0.000 0.452 57 A N -1.578 121.250 122.820 0.012 0.000 2.348 57 A HA 0.010 4.330 4.320 0.000 0.000 0.224 57 A C 0.966 178.554 177.584 0.007 0.000 1.227 57 A CA 0.236 52.278 52.037 0.009 0.000 0.885 57 A CB 0.022 19.027 19.000 0.009 0.000 0.933 57 A HN 0.267 nan 8.150 nan 0.000 0.506 58 D N -1.938 118.467 120.400 0.007 0.000 2.720 58 D HA 0.389 5.029 4.640 0.000 0.000 0.285 58 D C 1.027 177.330 176.300 0.005 0.000 1.359 58 D CA 0.861 54.865 54.000 0.006 0.000 0.818 58 D CB 0.039 40.843 40.800 0.007 0.000 1.108 58 D HN 0.363 nan 8.370 nan 0.000 0.474 59 G N 0.394 109.197 108.800 0.004 0.000 2.232 59 G HA2 -0.252 3.709 3.960 0.000 0.000 0.226 59 G HA3 -0.252 3.709 3.960 0.000 0.000 0.226 59 G C 0.143 175.046 174.900 0.005 0.000 0.996 59 G CA 0.057 45.157 45.100 0.002 0.000 0.626 59 G HN 0.358 nan 8.290 nan 0.000 0.509 60 L N 1.825 123.055 121.223 0.011 0.000 2.426 60 L HA 0.709 5.049 4.340 0.000 0.000 0.271 60 L C 0.426 177.308 176.870 0.020 0.000 1.169 60 L CA 0.673 55.523 54.840 0.018 0.000 0.836 60 L CB 1.027 43.099 42.059 0.023 0.000 1.112 60 L HN 1.089 nan 8.230 nan 0.000 0.465 61 A N 5.808 128.643 122.820 0.024 0.000 2.414 61 A HA 0.659 4.979 4.320 0.000 0.000 0.306 61 A C -1.280 176.326 177.584 0.036 0.000 1.054 61 A CA -0.668 51.385 52.037 0.025 0.000 0.724 61 A CB 1.031 20.041 19.000 0.017 0.000 1.267 61 A HN 0.670 nan 8.150 nan 0.000 0.418 62 L N 2.691 123.936 121.223 0.037 0.000 2.255 62 L HA 0.404 4.744 4.340 0.000 0.000 0.289 62 L C -0.735 176.155 176.870 0.033 0.000 1.046 62 L CA -0.672 54.192 54.840 0.040 0.000 0.816 62 L CB 1.153 43.238 42.059 0.044 0.000 1.197 62 L HN 0.426 nan 8.230 nan 0.000 0.427 63 V N 2.441 122.377 119.914 0.036 0.000 2.370 63 V HA 0.200 4.321 4.120 0.000 0.000 0.279 63 V C 0.510 176.618 176.094 0.023 0.000 1.029 63 V CA -0.499 61.819 62.300 0.030 0.000 0.870 63 V CB 1.581 33.428 31.823 0.040 0.000 0.984 63 V HN 0.703 nan 8.190 nan 0.000 0.451 64 T N 4.901 119.464 114.554 0.015 0.000 2.834 64 T HA 0.183 4.533 4.350 0.000 0.000 0.298 64 T C 1.133 175.841 174.700 0.012 0.000 0.966 64 T CA -0.196 61.910 62.100 0.012 0.000 1.141 64 T CB 1.490 70.359 68.868 0.002 0.000 0.905 64 T HN 0.405 nan 8.240 nan 0.000 0.535 65 V N 2.365 122.285 119.914 0.011 0.000 2.575 65 V HA 0.142 4.262 4.120 0.000 0.000 0.242 65 V C 0.601 176.704 176.094 0.015 0.000 1.045 65 V CA 0.920 63.226 62.300 0.011 0.000 1.065 65 V CB -0.284 31.537 31.823 -0.004 0.000 0.717 65 V HN 1.056 nan 8.190 nan 0.000 0.467 66 D N -1.559 118.853 120.400 0.019 0.000 2.622 66 D HA 0.530 5.170 4.640 0.000 0.000 0.255 66 D C -0.885 175.442 176.300 0.046 0.000 1.246 66 D CA -0.280 53.739 54.000 0.031 0.000 0.795 66 D CB 1.680 42.500 40.800 0.033 0.000 1.369 66 D HN 0.332 nan 8.370 nan 0.000 0.425 67 C N -1.373 117.963 119.300 0.060 0.000 3.288 67 C HA 0.932 5.392 4.460 0.000 0.000 0.318 67 C C -1.392 173.671 174.990 0.121 0.000 1.356 67 C CA -0.488 58.578 59.018 0.080 0.000 1.359 67 C CB 1.531 29.286 27.740 0.026 0.000 1.688 67 C HN 0.929 nan 8.230 nan 0.000 0.467 68 H N 0.373 119.449 119.070 0.009 0.000 3.046 68 H HA 0.711 5.267 4.556 0.001 0.000 0.363 68 H C -1.306 173.982 175.328 -0.066 0.000 1.203 68 H CA 0.635 56.671 56.048 -0.020 0.000 1.169 68 H CB 2.070 31.825 29.762 -0.010 0.000 1.851 68 H HN 1.382 nan 8.280 nan 0.000 0.546 69 A N 3.852 126.329 122.820 -0.571 0.000 2.486 69 A HA 0.416 4.737 4.320 0.000 0.000 0.300 69 A C -1.406 175.623 177.584 -0.925 0.000 1.048 69 A CA -0.800 50.849 52.037 -0.647 0.000 0.696 69 A CB 1.664 20.166 19.000 -0.831 0.000 1.278 69 A HN 0.649 nan 8.150 nan 0.000 0.405 70 D N 1.345 121.251 120.400 -0.823 0.000 2.278 70 D HA 0.560 5.200 4.640 0.000 0.000 0.245 70 D C -1.362 174.159 176.300 -1.299 0.000 1.052 70 D CA 0.347 53.868 54.000 -0.798 0.000 0.834 70 D CB 1.477 42.049 40.800 -0.379 0.000 1.194 70 D HN 0.321 nan 8.370 nan 0.000 0.481 71 F N 1.643 121.163 119.950 -0.716 0.000 2.436 71 F HA 0.260 4.787 4.527 0.000 0.000 0.340 71 F C 0.500 175.988 175.800 -0.519 0.000 1.113 71 F CA -0.666 56.921 58.000 -0.688 0.000 1.022 71 F CB 0.936 39.611 39.000 -0.543 0.000 1.128 71 F HN 0.332 nan 8.300 nan 0.000 0.466 72 Y N 1.212 121.549 120.300 0.061 0.000 2.664 72 Y HA 0.618 5.169 4.550 0.001 0.000 0.278 72 Y C 0.747 176.687 175.900 0.066 0.000 1.130 72 Y CA -0.466 57.667 58.100 0.056 0.000 1.260 72 Y CB 0.005 38.496 38.460 0.053 0.000 1.369 72 Y HN 0.515 nan 8.280 nan 0.000 0.499 73 A N 0.775 123.729 122.820 0.224 0.000 2.515 73 A HA 0.546 4.866 4.320 0.000 0.000 0.298 73 A C -0.858 176.826 177.584 0.166 0.000 1.059 73 A CA -0.898 51.242 52.037 0.172 0.000 0.698 73 A CB 0.838 19.945 19.000 0.179 0.000 1.289 73 A HN 0.237 nan 8.150 nan 0.000 0.404 74 E N 1.361 121.640 120.200 0.132 0.000 2.384 74 E HA 0.445 4.795 4.350 0.000 0.000 0.266 74 E C 0.445 177.160 176.600 0.191 0.000 1.012 74 E CA -0.044 56.440 56.400 0.140 0.000 0.901 74 E CB 0.830 30.582 29.700 0.086 0.000 0.967 74 E HN 0.720 nan 8.360 nan 0.000 0.435 75 G N 1.896 110.851 108.800 0.257 0.000 2.451 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 75 G C -0.808 174.184 174.900 0.153 0.000 1.166 75 G CA -0.681 44.565 45.100 0.243 0.000 0.884 75 G HN 0.477 nan 8.290 nan 0.000 0.514 76 S N -0.912 114.857 115.700 0.114 0.000 2.599 76 S HA 0.703 5.173 4.470 0.000 0.000 0.287 76 S C 0.303 174.907 174.600 0.008 0.000 1.105 76 S CA -0.253 57.974 58.200 0.046 0.000 0.899 76 S CB 1.805 65.039 63.200 0.056 0.000 1.100 76 S HN 1.191 nan 8.310 nan 0.000 0.482 77 A N 0.550 123.294 122.820 -0.127 0.000 2.565 77 A HA 0.476 4.796 4.320 0.000 0.000 0.237 77 A C 0.176 177.772 177.584 0.019 0.000 1.053 77 A CA 0.567 52.452 52.037 -0.254 0.000 0.755 77 A CB -1.096 17.466 19.000 -0.731 0.000 0.980 77 A HN 1.169 nan 8.150 nan 0.000 0.506 78 F N -1.248 118.710 119.950 0.012 0.000 2.517 78 F HA -0.203 4.324 4.527 0.001 0.000 0.434 78 F C 0.377 176.161 175.800 -0.026 0.000 0.564 78 F CA 0.928 58.933 58.000 0.007 0.000 1.414 78 F CB -1.738 37.289 39.000 0.045 0.000 2.009 78 F HN 0.596 nan 8.300 nan 0.000 0.274 79 D N 2.344 122.816 120.400 0.120 0.000 2.488 79 D HA 0.082 4.722 4.640 0.000 0.000 0.238 79 D C 0.421 176.716 176.300 -0.008 0.000 1.138 79 D CA 0.403 54.445 54.000 0.069 0.000 0.873 79 D CB 0.598 41.448 40.800 0.083 0.000 1.183 79 D HN 0.390 nan 8.370 nan 0.000 0.458 80 E N 1.855 122.051 120.200 -0.008 0.000 2.089 80 E HA 0.306 4.656 4.350 0.000 0.000 0.284 80 E C -1.242 175.335 176.600 -0.039 0.000 1.023 80 E CA -0.628 55.735 56.400 -0.061 0.000 0.819 80 E CB 0.671 30.346 29.700 -0.043 0.000 1.076 80 E HN 0.068 nan 8.360 nan 0.000 0.396 81 V N 4.976 124.840 119.914 -0.083 0.000 2.417 81 V HA 0.218 4.339 4.120 0.000 0.000 0.291 81 V C -0.179 175.893 176.094 -0.037 0.000 1.024 81 V CA -0.747 61.541 62.300 -0.019 0.000 0.861 81 V CB 1.581 33.383 31.823 -0.036 0.000 0.985 81 V HN 0.710 nan 8.190 nan 0.000 0.436 82 E N 3.141 123.354 120.200 0.022 0.000 2.130 82 E HA 0.341 4.691 4.350 0.000 0.000 0.284 82 E C -0.956 175.681 176.600 0.060 0.000 1.018 82 E CA -0.440 55.963 56.400 0.005 0.000 0.817 82 E CB 1.904 31.605 29.700 0.001 0.000 1.078 82 E HN 0.482 nan 8.360 nan 0.000 0.396 83 V N 5.349 125.301 119.914 0.064 0.000 2.339 83 V HA 0.162 4.282 4.120 0.000 0.000 0.261 83 V C 0.220 176.364 176.094 0.083 0.000 1.058 83 V CA -0.323 62.023 62.300 0.077 0.000 0.897 83 V CB -0.031 31.908 31.823 0.193 0.000 1.052 83 V HN 0.522 nan 8.190 nan 0.000 0.480 84 R N 4.966 125.485 120.500 0.031 0.000 2.198 84 R HA 0.544 4.884 4.340 0.000 0.000 0.339 84 R C -0.329 175.954 176.300 -0.028 0.000 1.020 84 R CA -0.308 55.792 56.100 0.000 0.000 0.864 84 R CB 1.373 31.673 30.300 -0.001 0.000 1.105 84 R HN 0.626 nan 8.270 nan 0.000 0.463 85 M N 4.063 123.622 119.600 -0.069 0.000 2.300 85 M HA 0.438 4.918 4.480 0.000 0.000 0.348 85 M C -1.087 175.026 176.300 -0.313 0.000 1.151 85 M CA -0.135 54.981 55.300 -0.307 0.000 1.046 85 M CB 1.230 33.673 32.600 -0.262 0.000 1.647 85 M HN 0.514 nan 8.290 nan 0.000 0.451 86 M N 4.198 123.570 119.600 -0.380 0.000 2.518 86 M HA 0.392 4.872 4.480 0.000 0.000 0.300 86 M C -1.341 174.793 176.300 -0.277 0.000 1.175 86 M CA -1.083 54.081 55.300 -0.228 0.000 0.890 86 M CB 2.321 34.845 32.600 -0.127 0.000 1.710 86 M HN 0.631 nan 8.290 nan 0.000 0.453 87 L N 2.472 123.590 121.223 -0.174 0.000 2.361 87 L HA 0.168 4.508 4.340 0.000 0.000 0.278 87 L C 0.340 177.139 176.870 -0.118 0.000 1.113 87 L CA 0.715 55.460 54.840 -0.159 0.000 0.849 87 L CB 0.197 42.194 42.059 -0.103 0.000 1.155 87 L HN 0.600 nan 8.230 nan 0.000 0.452 88 D N 4.225 124.551 120.400 -0.124 0.000 2.149 88 D HA 0.049 4.689 4.640 0.000 0.000 0.206 88 D C 0.176 176.436 176.300 -0.068 0.000 0.967 88 D CA 1.023 54.970 54.000 -0.088 0.000 0.848 88 D CB 0.231 40.980 40.800 -0.085 0.000 0.998 88 D HN 0.648 nan 8.370 nan 0.000 0.474 89 R N -0.845 119.613 120.500 -0.069 0.000 2.687 89 R HA 0.495 4.835 4.340 0.000 0.000 0.265 89 R C -1.919 174.348 176.300 -0.055 0.000 1.048 89 R CA -0.753 55.315 56.100 -0.054 0.000 0.884 89 R CB 0.660 30.933 30.300 -0.045 0.000 1.258 89 R HN -0.047 nan 8.270 nan 0.000 0.469 90 L N 1.787 122.984 121.223 -0.043 0.000 2.316 90 L HA 0.404 4.744 4.340 0.000 0.000 0.280 90 L C -1.288 175.564 176.870 -0.032 0.000 1.006 90 L CA -0.157 54.660 54.840 -0.038 0.000 0.836 90 L CB 1.578 43.622 42.059 -0.024 0.000 1.221 90 L HN 0.727 nan 8.230 nan 0.000 0.418 91 D N 4.126 124.501 120.400 -0.042 0.000 2.404 91 D HA 0.560 5.200 4.640 0.000 0.000 0.267 91 D C 0.582 176.866 176.300 -0.026 0.000 1.194 91 D CA 0.807 54.788 54.000 -0.032 0.000 0.910 91 D CB 0.759 41.536 40.800 -0.038 0.000 1.090 91 D HN 0.732 nan 8.370 nan 0.000 0.511 92 G N 3.736 112.543 108.800 0.012 0.000 2.559 92 G HA2 -0.382 3.578 3.960 0.000 0.000 0.282 92 G HA3 -0.382 3.578 3.960 0.000 0.000 0.282 92 G C 0.894 175.845 174.900 0.085 0.000 1.177 92 G CA 0.536 45.675 45.100 0.066 0.000 0.960 92 G HN 0.752 nan 8.290 nan 0.000 0.540 93 H N 1.064 120.137 119.070 0.005 0.000 2.547 93 H HA 0.562 5.118 4.556 -0.000 0.000 0.266 93 H C 1.358 176.691 175.328 0.008 0.000 0.988 93 H CA 0.698 56.750 56.048 0.007 0.000 1.147 93 H CB 0.091 29.857 29.762 0.008 0.000 1.365 93 H HN 0.516 nan 8.280 nan 0.000 0.589 94 R N 0.816 121.093 120.500 -0.371 0.000 2.474 94 R HA 0.546 4.887 4.340 0.000 0.000 0.295 94 R C -0.977 175.241 176.300 -0.137 0.000 0.980 94 R CA -0.729 55.186 56.100 -0.308 0.000 0.934 94 R CB 1.695 31.799 30.300 -0.327 0.000 1.101 94 R HN 0.208 nan 8.270 nan 0.000 0.469 95 I N 1.688 122.196 120.570 -0.103 0.000 2.447 95 I HA 0.373 4.543 4.170 0.000 0.000 0.287 95 I C -0.517 175.558 176.117 -0.069 0.000 1.023 95 I CA -0.653 60.604 61.300 -0.073 0.000 1.083 95 I CB 2.159 40.126 38.000 -0.054 0.000 1.245 95 I HN 0.595 nan 8.210 nan 0.000 0.434 96 A N 7.880 130.657 122.820 -0.073 0.000 2.260 96 A HA 0.881 5.201 4.320 0.000 0.000 0.314 96 A C -0.490 177.028 177.584 -0.110 0.000 1.257 96 A CA -0.430 51.567 52.037 -0.067 0.000 0.871 96 A CB 0.700 19.665 19.000 -0.058 0.000 1.166 96 A HN 0.737 nan 8.150 nan 0.000 0.522 97 M N 2.082 121.602 119.600 -0.133 0.000 2.528 97 M HA 0.489 4.969 4.480 0.000 0.000 0.321 97 M C 0.185 176.272 176.300 -0.355 0.000 1.153 97 M CA -0.321 54.792 55.300 -0.311 0.000 0.951 97 M CB 2.489 34.835 32.600 -0.422 0.000 1.705 97 M HN 0.794 nan 8.290 nan 0.000 0.451 98 S N 0.930 116.327 115.700 -0.506 0.000 2.600 98 S HA 0.879 5.349 4.470 0.000 0.000 0.300 98 S C -1.144 173.069 174.600 -0.646 0.000 1.087 98 S CA -0.783 57.196 58.200 -0.368 0.000 0.965 98 S CB 1.300 64.414 63.200 -0.143 0.000 1.089 98 S HN 0.484 nan 8.310 nan 0.000 0.496 99 F N 0.132 120.051 119.950 -0.052 0.000 2.561 99 F HA 0.466 4.994 4.527 0.001 0.000 0.313 99 F C -0.607 175.133 175.800 -0.099 0.000 1.126 99 F CA -0.756 57.153 58.000 -0.152 0.000 0.918 99 F CB 1.960 40.770 39.000 -0.318 0.000 1.199 99 F HN 0.444 nan 8.300 nan 0.000 0.444 100 D N 1.808 122.246 120.400 0.064 0.000 2.168 100 D HA 0.285 4.926 4.640 0.000 0.000 0.246 100 D C -1.157 175.206 176.300 0.104 0.000 1.050 100 D CA -0.213 53.873 54.000 0.144 0.000 0.857 100 D CB 1.268 42.144 40.800 0.127 0.000 1.169 100 D HN 0.360 nan 8.370 nan 0.000 0.453 101 Y N 0.729 121.189 120.300 0.267 0.000 2.402 101 Y HA 0.420 4.970 4.550 0.000 0.000 0.332 101 Y C -0.086 175.967 175.900 0.254 0.000 0.960 101 Y CA -0.943 57.338 58.100 0.301 0.000 1.228 101 Y CB 1.225 39.955 38.460 0.450 0.000 1.120 101 Y HN -0.019 nan 8.280 nan 0.000 0.491 102 V N 4.597 124.693 119.914 0.303 0.000 2.357 102 V HA 0.357 4.478 4.120 0.000 0.000 0.284 102 V C 0.029 176.228 176.094 0.174 0.000 1.018 102 V CA -1.132 61.298 62.300 0.216 0.000 0.841 102 V CB 1.353 33.263 31.823 0.144 0.000 0.991 102 V HN 0.693 nan 8.190 nan 0.000 0.437 103 R N 3.602 124.209 120.500 0.178 0.000 2.370 103 R HA 0.241 4.581 4.340 0.000 0.000 0.309 103 R C 0.748 177.101 176.300 0.089 0.000 1.059 103 R CA 0.110 56.287 56.100 0.127 0.000 0.981 103 R CB 1.021 31.403 30.300 0.138 0.000 0.972 103 R HN 0.718 nan 8.270 nan 0.000 0.437 104 V N 1.246 121.195 119.914 0.058 0.000 3.661 104 V HA 0.497 4.617 4.120 0.000 0.000 0.271 104 V C 0.299 176.412 176.094 0.031 0.000 1.315 104 V CA 0.591 62.915 62.300 0.040 0.000 1.072 104 V CB 0.119 31.956 31.823 0.024 0.000 0.830 104 V HN 0.700 nan 8.190 nan 0.000 0.443 105 A N 0.915 123.754 122.820 0.033 0.000 2.577 105 A HA 0.815 5.136 4.320 0.000 0.000 0.297 105 A C -3.253 174.356 177.584 0.042 0.000 1.060 105 A CA -1.219 50.835 52.037 0.029 0.000 0.697 105 A CB 1.282 20.291 19.000 0.014 0.000 1.281 105 A HN 0.098 nan 8.150 nan 0.000 0.402 106 P HA 0.521 nan 4.420 nan 0.000 0.275 106 P C 0.755 178.078 177.300 0.039 0.000 1.266 106 P CA 1.359 64.479 63.100 0.033 0.000 0.793 106 P CB 0.706 32.423 31.700 0.028 0.000 1.074 107 G N -0.156 108.663 108.800 0.031 0.000 2.698 107 G HA2 -0.112 3.848 3.960 0.000 0.000 0.233 107 G HA3 -0.112 3.848 3.960 0.000 0.000 0.233 107 G C -2.647 172.275 174.900 0.037 0.000 1.352 107 G CA -0.441 44.679 45.100 0.034 0.000 0.879 107 G HN 0.698 nan 8.290 nan 0.000 0.567 108 P HA 0.432 nan 4.420 nan 0.000 0.274 108 P C -2.613 174.717 177.300 0.050 0.000 1.231 108 P CA -1.184 61.940 63.100 0.040 0.000 0.790 108 P CB -0.014 31.708 31.700 0.037 0.000 0.951 109 P HA 0.088 nan 4.420 nan 0.000 0.261 109 P C -0.600 176.745 177.300 0.075 0.000 1.183 109 P CA 0.778 63.915 63.100 0.062 0.000 0.761 109 P CB -0.076 31.656 31.700 0.053 0.000 0.785 110 T N 4.033 118.646 114.554 0.100 0.000 2.881 110 T HA 0.280 4.630 4.350 0.000 0.000 0.291 110 T C -0.385 174.414 174.700 0.165 0.000 0.990 110 T CA -0.562 61.610 62.100 0.120 0.000 0.976 110 T CB 0.770 69.710 68.868 0.119 0.000 0.970 110 T HN 0.136 nan 8.240 nan 0.000 0.438 111 L N 4.965 126.291 121.223 0.173 0.000 2.485 111 L HA 0.273 4.613 4.340 0.000 0.000 0.279 111 L C 0.891 177.956 176.870 0.323 0.000 1.124 111 L CA 0.259 55.248 54.840 0.247 0.000 0.888 111 L CB -0.353 41.834 42.059 0.213 0.000 1.217 111 L HN 0.739 nan 8.230 nan 0.000 0.464 112 L N 4.839 126.275 121.223 0.355 0.000 2.131 112 L HA 0.293 4.634 4.340 0.000 0.000 0.206 112 L C 0.887 177.904 176.870 0.245 0.000 1.087 112 L CA 0.729 55.776 54.840 0.345 0.000 0.767 112 L CB -0.386 41.943 42.059 0.449 0.000 0.917 112 L HN 0.814 nan 8.230 nan 0.000 0.441 113 A N -0.970 121.999 122.820 0.248 0.000 2.567 113 A HA 0.628 4.948 4.320 0.000 0.000 0.291 113 A C -1.533 176.195 177.584 0.240 0.000 1.048 113 A CA -0.589 51.360 52.037 -0.146 0.000 0.661 113 A CB 1.315 19.984 19.000 -0.551 0.000 1.288 113 A HN 0.066 nan 8.150 nan 0.000 0.424 114 Q N -0.732 119.079 119.800 0.020 0.000 2.451 114 Q HA 0.715 5.055 4.340 0.000 0.000 0.281 114 Q C -0.142 176.000 176.000 0.237 0.000 1.099 114 Q CA -0.616 55.364 55.803 0.296 0.000 0.806 114 Q CB 2.738 31.650 28.738 0.291 0.000 1.419 114 Q HN 1.343 nan 8.270 nan 0.000 0.427 115 G N 0.435 109.464 108.800 0.381 0.000 2.682 115 G HA2 0.767 4.727 3.960 0.000 0.000 0.290 115 G HA3 0.767 4.727 3.960 0.000 0.000 0.290 115 G C -1.512 173.634 174.900 0.410 0.000 1.425 115 G CA -0.581 44.732 45.100 0.355 0.000 0.807 115 G HN 0.388 nan 8.290 nan 0.000 0.482 116 R N -0.653 120.069 120.500 0.369 0.000 2.707 116 R HA 0.623 4.963 4.340 0.000 0.000 0.272 116 R C -1.411 175.067 176.300 0.297 0.000 1.011 116 R CA -0.841 55.443 56.100 0.306 0.000 0.893 116 R CB 2.709 33.093 30.300 0.139 0.000 1.233 116 R HN 0.594 nan 8.270 nan 0.000 0.464 117 Q N 0.899 120.859 119.800 0.267 0.000 2.353 117 Q HA 0.373 4.713 4.340 0.000 0.000 0.275 117 Q C -1.673 174.384 176.000 0.095 0.000 1.029 117 Q CA -0.512 55.403 55.803 0.187 0.000 0.848 117 Q CB 2.906 31.802 28.738 0.264 0.000 1.390 117 Q HN 0.626 nan 8.270 nan 0.000 0.401 118 T N 2.167 116.750 114.554 0.049 0.000 2.797 118 T HA 0.573 4.923 4.350 0.000 0.000 0.279 118 T C -0.490 174.211 174.700 0.002 0.000 0.991 118 T CA -0.567 61.536 62.100 0.006 0.000 0.979 118 T CB 1.192 70.051 68.868 -0.016 0.000 0.943 118 T HN 0.462 nan 8.240 nan 0.000 0.444 119 V N 0.115 120.020 119.914 -0.015 0.000 2.864 119 V HA 1.024 5.144 4.120 0.000 0.000 0.314 119 V C -0.469 175.595 176.094 -0.050 0.000 1.073 119 V CA -1.323 60.970 62.300 -0.012 0.000 0.956 119 V CB 1.435 33.266 31.823 0.013 0.000 1.023 119 V HN 1.069 nan 8.190 nan 0.000 0.435 120 A N 2.627 125.432 122.820 -0.025 0.000 2.342 120 A HA 0.712 5.032 4.320 0.000 0.000 0.323 120 A C -0.163 177.468 177.584 0.078 0.000 1.125 120 A CA -0.447 51.578 52.037 -0.020 0.000 0.785 120 A CB 1.058 20.091 19.000 0.054 0.000 1.221 120 A HN 1.160 nan 8.150 nan 0.000 0.463 121 C N 3.749 123.119 119.300 0.116 0.000 2.482 121 C HA 0.616 5.076 4.460 0.000 0.000 0.378 121 C C 0.398 175.468 174.990 0.132 0.000 1.284 121 C CA -0.220 58.863 59.018 0.109 0.000 1.826 121 C CB -1.510 26.285 27.740 0.092 0.000 2.473 121 C HN 0.762 nan 8.230 nan 0.000 0.562 122 M N 4.075 123.723 119.600 0.080 0.000 2.631 122 M HA 0.616 5.096 4.480 0.000 0.000 0.288 122 M C -0.465 175.851 176.300 0.028 0.000 1.260 122 M CA -0.632 54.699 55.300 0.051 0.000 0.842 122 M CB 2.217 34.846 32.600 0.048 0.000 1.743 122 M HN 0.706 nan 8.290 nan 0.000 0.461 123 R N 1.355 121.862 120.500 0.012 0.000 2.740 123 R HA 0.623 4.963 4.340 0.000 0.000 0.282 123 R C -1.120 175.178 176.300 -0.004 0.000 0.969 123 R CA -0.779 55.324 56.100 0.005 0.000 0.918 123 R CB 1.827 32.130 30.300 0.004 0.000 1.175 123 R HN 0.875 nan 8.270 nan 0.000 0.464 124 R N 2.146 122.641 120.500 -0.009 0.000 2.351 124 R HA 0.358 4.698 4.340 0.000 0.000 0.318 124 R C 0.082 176.374 176.300 -0.013 0.000 1.055 124 R CA 0.116 56.203 56.100 -0.021 0.000 0.968 124 R CB 0.966 31.245 30.300 -0.034 0.000 0.974 124 R HN 0.728 nan 8.270 nan 0.000 0.439 125 A N 4.084 126.898 122.820 -0.010 0.000 2.070 125 A HA 0.306 4.627 4.320 0.000 0.000 0.221 125 A C 1.293 178.882 177.584 0.008 0.000 1.603 125 A CA 0.694 52.731 52.037 -0.001 0.000 0.639 125 A CB -0.784 18.217 19.000 0.001 0.000 1.235 125 A HN 0.766 nan 8.150 nan 0.000 0.518 126 G N -2.094 106.718 108.800 0.020 0.000 2.992 126 G HA2 0.260 4.220 3.960 0.000 0.000 0.201 126 G HA3 0.260 4.220 3.960 0.000 0.000 0.201 126 G C 0.757 175.695 174.900 0.064 0.000 2.057 126 G CA 0.674 45.803 45.100 0.049 0.000 0.800 126 G HN 0.549 nan 8.290 nan 0.000 0.700 127 H N -0.322 118.750 119.070 0.004 0.000 2.549 127 H HA 0.438 4.993 4.556 -0.001 0.000 0.279 127 H C 1.024 176.356 175.328 0.006 0.000 1.018 127 H CA 0.273 56.324 56.048 0.005 0.000 1.175 127 H CB 0.191 29.956 29.762 0.004 0.000 1.485 127 H HN 0.478 nan 8.280 nan 0.000 0.543 128 G N -0.579 108.244 108.800 0.039 0.000 3.013 128 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 128 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 128 G C -1.419 173.476 174.900 -0.007 0.000 1.353 128 G CA -0.794 44.316 45.100 0.016 0.000 1.043 128 G HN 0.131 nan 8.290 nan 0.000 0.523 129 L N -0.150 121.071 121.223 -0.002 0.000 2.342 129 L HA 0.597 4.937 4.340 0.000 0.000 0.271 129 L C -0.109 176.758 176.870 -0.005 0.000 1.008 129 L CA -0.809 54.029 54.840 -0.004 0.000 0.818 129 L CB 2.284 44.344 42.059 0.002 0.000 1.296 129 L HN 0.817 nan 8.230 nan 0.000 0.427 130 E N 1.254 121.446 120.200 -0.014 0.000 2.288 130 E HA 0.590 4.940 4.350 0.000 0.000 0.268 130 E C -2.825 173.740 176.600 -0.058 0.000 0.885 130 E CA -2.421 53.958 56.400 -0.036 0.000 0.767 130 E CB 2.008 31.688 29.700 -0.033 0.000 1.220 130 E HN 0.163 nan 8.360 nan 0.000 0.427 131 P HA 0.039 nan 4.420 nan 0.000 0.268 131 P C -0.905 176.321 177.300 -0.123 0.000 1.205 131 P CA -0.211 62.742 63.100 -0.245 0.000 0.771 131 P CB 0.749 32.027 31.700 -0.704 0.000 0.858 132 V N 2.507 122.405 119.914 -0.027 0.000 2.823 132 V HA 0.246 4.366 4.120 0.000 0.000 0.312 132 V C 0.319 176.451 176.094 0.064 0.000 1.072 132 V CA -0.894 61.412 62.300 0.011 0.000 0.937 132 V CB 1.867 33.704 31.823 0.023 0.000 1.013 132 V HN 0.441 nan 8.190 nan 0.000 0.430 133 E N 1.511 121.742 120.200 0.051 0.000 2.481 133 E HA 0.088 4.438 4.350 0.000 0.000 0.263 133 E C -0.389 176.252 176.600 0.068 0.000 0.992 133 E CA 0.120 56.560 56.400 0.067 0.000 0.938 133 E CB 0.757 30.482 29.700 0.041 0.000 0.933 133 E HN 0.463 nan 8.360 nan 0.000 0.453 134 V N 7.029 126.985 119.914 0.070 0.000 2.539 134 V HA -0.009 4.111 4.120 0.000 0.000 0.300 134 V C -1.873 174.248 176.094 0.046 0.000 1.019 134 V CA -0.922 61.411 62.300 0.054 0.000 1.160 134 V CB -0.084 31.764 31.823 0.041 0.000 0.901 134 V HN 0.759 nan 8.190 nan 0.000 0.481 135 P HA 0.078 nan 4.420 nan 0.000 0.265 135 P C 0.730 178.053 177.300 0.038 0.000 1.187 135 P CA 0.321 63.444 63.100 0.038 0.000 0.766 135 P CB 0.661 32.384 31.700 0.037 0.000 0.820 136 A N 3.124 125.962 122.820 0.030 0.000 1.917 136 A HA -0.275 4.045 4.320 0.000 0.000 0.219 136 A C 2.131 179.735 177.584 0.033 0.000 1.182 136 A CA 2.020 54.074 52.037 0.028 0.000 0.633 136 A CB -1.184 17.828 19.000 0.021 0.000 0.819 136 A HN 0.696 nan 8.150 nan 0.000 0.448 137 E N -0.840 119.380 120.200 0.033 0.000 2.077 137 E HA -0.209 4.142 4.350 0.000 0.000 0.193 137 E C 1.894 178.528 176.600 0.055 0.000 0.989 137 E CA 1.429 57.850 56.400 0.034 0.000 0.800 137 E CB -0.172 29.542 29.700 0.024 0.000 0.746 137 E HN 0.469 nan 8.360 nan 0.000 0.452 138 L N 1.398 122.663 121.223 0.070 0.000 2.044 138 L HA -0.092 4.248 4.340 0.000 0.000 0.205 138 L C 2.471 179.412 176.870 0.119 0.000 1.075 138 L CA 1.623 56.533 54.840 0.116 0.000 0.747 138 L CB -0.652 41.469 42.059 0.104 0.000 0.903 138 L HN 0.023 nan 8.230 nan 0.000 0.435 139 R N -0.343 120.201 120.500 0.074 0.000 2.094 139 R HA -0.259 4.081 4.340 0.000 0.000 0.239 139 R C 2.524 178.860 176.300 0.060 0.000 1.137 139 R CA 2.195 58.328 56.100 0.055 0.000 0.943 139 R CB -0.346 29.975 30.300 0.035 0.000 0.850 139 R HN 0.335 nan 8.270 nan 0.000 0.433 140 R N -0.314 120.218 120.500 0.054 0.000 2.096 140 R HA -0.175 4.166 4.340 0.000 0.000 0.240 140 R C 2.227 178.569 176.300 0.070 0.000 1.139 140 R CA 1.996 58.122 56.100 0.044 0.000 0.952 140 R CB -0.350 29.970 30.300 0.033 0.000 0.854 140 R HN 0.372 nan 8.270 nan 0.000 0.436 141 A N 0.452 123.346 122.820 0.124 0.000 1.873 141 A HA -0.109 4.211 4.320 0.000 0.000 0.215 141 A C 2.174 180.027 177.584 0.448 0.000 1.186 141 A CA 1.170 53.338 52.037 0.219 0.000 0.616 141 A CB -0.531 18.569 19.000 0.167 0.000 0.823 141 A HN 0.320 nan 8.150 nan 0.000 0.442 142 L N -0.223 121.218 121.223 0.364 0.000 2.141 142 L HA -0.134 4.206 4.340 0.000 0.000 0.209 142 L C 2.651 179.588 176.870 0.111 0.000 1.094 142 L CA 1.297 56.246 54.840 0.182 0.000 0.763 142 L CB -0.330 41.738 42.059 0.015 0.000 0.908 142 L HN 0.287 nan 8.230 nan 0.000 0.437 143 S N -0.449 115.287 115.700 0.060 0.000 2.469 143 S HA -0.104 4.366 4.470 0.000 0.000 0.238 143 S C 1.895 176.459 174.600 -0.059 0.000 0.998 143 S CA 0.834 59.032 58.200 -0.002 0.000 0.957 143 S CB -0.231 62.965 63.200 -0.006 0.000 0.764 143 S HN 0.386 nan 8.310 nan 0.000 0.514 144 R N -0.180 120.251 120.500 -0.115 0.000 2.235 144 R HA -0.004 4.336 4.340 0.000 0.000 0.213 144 R C 0.280 176.230 176.300 -0.582 0.000 1.059 144 R CA 0.871 56.751 56.100 -0.367 0.000 0.997 144 R CB -0.120 29.871 30.300 -0.515 0.000 0.884 144 R HN 0.490 nan 8.270 nan 0.000 0.462 145 Y N -0.355 119.919 120.300 -0.042 0.000 2.720 145 Y HA 0.380 4.930 4.550 0.001 0.000 0.268 145 Y C 0.356 176.200 175.900 -0.092 0.000 1.142 145 Y CA -0.820 57.240 58.100 -0.067 0.000 1.193 145 Y CB 0.375 38.783 38.460 -0.087 0.000 1.176 145 Y HN -0.073 nan 8.280 nan 0.000 0.542 146 A N 0.712 123.529 122.820 -0.006 0.000 2.520 146 A HA 0.341 4.662 4.320 0.000 0.000 0.245 146 A C 0.261 177.826 177.584 -0.031 0.000 1.072 146 A CA -0.249 51.772 52.037 -0.027 0.000 0.761 146 A CB -0.021 18.956 19.000 -0.037 0.000 1.004 146 A HN 0.155 nan 8.150 nan 0.000 0.499 147 V N 3.752 123.641 119.914 -0.040 0.000 2.673 147 V HA 0.221 4.341 4.120 0.000 0.000 0.303 147 V C 0.679 176.748 176.094 -0.042 0.000 1.046 147 V CA 0.385 62.659 62.300 -0.042 0.000 1.126 147 V CB 0.771 32.564 31.823 -0.050 0.000 0.934 147 V HN 0.894 nan 8.190 nan 0.000 0.487 148 V N 3.196 123.083 119.914 -0.045 0.000 2.547 148 V HA 0.952 5.072 4.120 0.000 0.000 0.299 148 V C 0.373 176.439 176.094 -0.047 0.000 1.040 148 V CA -0.533 61.738 62.300 -0.049 0.000 0.913 148 V CB 1.246 33.033 31.823 -0.060 0.000 0.992 148 V HN 1.023 nan 8.190 nan 0.000 0.449 149 A N 0.000 122.795 122.820 -0.042 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 149 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486