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 1f90_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWIRQF PGNKLEWMGY DATA SEQUENCE ITYSGSTGYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcASYDDYTF DATA SEQUENCE TYWGQGTLVT VSAAKTTPPS VFPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPRDC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 V N -1.948 117.969 119.914 0.005 0.000 0.728 2 V HA -0.354 3.766 4.120 -0.000 0.000 0.093 2 V C 1.273 177.355 176.094 -0.020 0.000 0.798 2 V CA 3.375 65.677 62.300 0.003 0.000 3.073 2 V CB -1.368 30.466 31.823 0.019 0.000 0.257 2 V HN 1.687 nan 8.190 nan 0.000 0.080 3 Q N -1.602 118.177 119.800 -0.035 0.000 2.534 3 Q HA 0.537 4.877 4.340 -0.000 0.000 0.252 3 Q C -0.020 175.948 176.000 -0.053 0.000 0.850 3 Q CA 0.240 55.985 55.803 -0.097 0.000 0.974 3 Q CB 0.465 29.038 28.738 -0.276 0.000 1.205 3 Q HN 0.727 nan 8.270 nan 0.000 0.593 4 L N 1.409 122.623 121.223 -0.016 0.000 2.386 4 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 4 L C -1.246 175.626 176.870 0.004 0.000 0.993 4 L CA -0.385 54.453 54.840 -0.002 0.000 0.819 4 L CB 2.327 44.394 42.059 0.013 0.000 1.294 4 L HN 0.054 nan 8.230 nan 0.000 0.414 5 Q N 2.299 122.085 119.800 -0.025 0.000 2.285 5 Q HA 0.414 4.754 4.340 -0.000 0.000 0.269 5 Q C -1.333 174.652 176.000 -0.026 0.000 1.030 5 Q CA -0.798 54.999 55.803 -0.009 0.000 0.788 5 Q CB 2.823 31.561 28.738 -0.000 0.000 1.266 5 Q HN 0.499 nan 8.270 nan 0.000 0.438 6 E N 1.165 121.374 120.200 0.016 0.000 2.216 6 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 6 E C -0.689 175.942 176.600 0.053 0.000 0.997 6 E CA -0.311 56.127 56.400 0.063 0.000 0.817 6 E CB 1.456 31.235 29.700 0.132 0.000 1.096 6 E HN 0.527 nan 8.360 nan 0.000 0.393 7 S N 0.850 116.585 115.700 0.058 0.000 2.549 7 S HA 0.947 5.417 4.470 -0.000 0.000 0.280 7 S C -0.102 174.505 174.600 0.012 0.000 1.109 7 S CA -0.435 57.781 58.200 0.027 0.000 0.905 7 S CB 2.018 65.233 63.200 0.024 0.000 1.081 7 S HN 0.776 nan 8.310 nan 0.000 0.477 8 G N 1.167 109.955 108.800 -0.019 0.000 2.321 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.298 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.298 8 G C -3.329 171.531 174.900 -0.066 0.000 1.385 8 G CA -0.693 44.376 45.100 -0.051 0.000 0.856 8 G HN 0.774 nan 8.290 nan 0.000 0.584 9 P HA 0.308 nan 4.420 nan 0.000 0.268 9 P C 0.796 178.046 177.300 -0.082 0.000 1.208 9 P CA 0.649 63.704 63.100 -0.076 0.000 0.777 9 P CB 1.227 32.881 31.700 -0.076 0.000 0.875 10 G N 0.386 109.142 108.800 -0.073 0.000 3.020 10 G HA2 0.272 4.232 3.960 -0.000 0.000 0.217 10 G HA3 0.272 4.232 3.960 -0.000 0.000 0.217 10 G C -0.193 174.670 174.900 -0.063 0.000 1.144 10 G CA 0.166 45.222 45.100 -0.074 0.000 0.760 10 G HN 0.459 nan 8.290 nan 0.000 0.548 11 L N 0.816 122.012 121.223 -0.045 0.000 2.431 11 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 11 L C -1.454 175.416 176.870 0.000 0.000 0.978 11 L CA -1.166 53.671 54.840 -0.004 0.000 0.822 11 L CB 2.510 44.587 42.059 0.030 0.000 1.310 11 L HN -0.166 nan 8.230 nan 0.000 0.409 12 V N 4.285 124.210 119.914 0.019 0.000 2.612 12 V HA 0.439 4.559 4.120 -0.000 0.000 0.301 12 V C -0.536 175.577 176.094 0.031 0.000 1.059 12 V CA -0.924 61.378 62.300 0.004 0.000 0.886 12 V CB 1.998 33.801 31.823 -0.033 0.000 1.007 12 V HN 0.701 nan 8.190 nan 0.000 0.426 13 K N 5.733 126.149 120.400 0.027 0.000 2.401 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.278 13 K C -2.567 174.046 176.600 0.021 0.000 1.018 13 K CA -1.197 55.110 56.287 0.032 0.000 0.981 13 K CB 0.146 32.659 32.500 0.022 0.000 0.933 13 K HN 0.331 nan 8.250 nan 0.000 0.477 14 P HA -0.149 nan 4.420 nan 0.000 0.267 14 P C 0.245 177.549 177.300 0.007 0.000 1.195 14 P CA 0.554 63.666 63.100 0.020 0.000 0.773 14 P CB 0.734 32.448 31.700 0.023 0.000 0.837 15 S N -0.928 114.773 115.700 0.002 0.000 2.261 15 S HA -0.204 4.266 4.470 -0.000 0.000 0.247 15 S C 0.464 175.055 174.600 -0.015 0.000 1.195 15 S CA 1.356 59.552 58.200 -0.006 0.000 1.464 15 S CB -1.571 61.626 63.200 -0.005 0.000 1.835 15 S HN 0.656 nan 8.310 nan 0.000 0.598 16 Q N 1.130 120.920 119.800 -0.017 0.000 2.222 16 Q HA 0.558 4.898 4.340 -0.000 0.000 0.211 16 Q C 0.221 176.196 176.000 -0.042 0.000 1.013 16 Q CA 0.155 55.941 55.803 -0.029 0.000 0.993 16 Q CB 1.025 29.746 28.738 -0.027 0.000 1.151 16 Q HN 0.552 nan 8.270 nan 0.000 0.544 17 S N 0.395 116.061 115.700 -0.056 0.000 2.437 17 S HA 0.433 4.903 4.470 -0.000 0.000 0.305 17 S C -0.705 173.834 174.600 -0.101 0.000 1.109 17 S CA -0.857 57.296 58.200 -0.078 0.000 1.099 17 S CB 0.739 63.890 63.200 -0.080 0.000 1.004 17 S HN 0.455 nan 8.310 nan 0.000 0.475 18 L N 3.116 124.260 121.223 -0.132 0.000 2.395 18 L HA 0.708 5.048 4.340 -0.000 0.000 0.269 18 L C -0.063 176.679 176.870 -0.214 0.000 1.133 18 L CA 0.606 55.335 54.840 -0.186 0.000 0.812 18 L CB 1.542 43.449 42.059 -0.253 0.000 1.125 18 L HN 0.850 nan 8.230 nan 0.000 0.452 19 S N 4.749 120.316 115.700 -0.221 0.000 2.776 19 S HA 0.633 5.103 4.470 -0.000 0.000 0.284 19 S C -1.032 173.442 174.600 -0.211 0.000 1.160 19 S CA -0.640 57.437 58.200 -0.205 0.000 1.051 19 S CB 0.212 63.328 63.200 -0.139 0.000 1.037 19 S HN 0.618 nan 8.310 nan 0.000 0.485 20 L N 3.089 124.135 121.223 -0.296 0.000 2.330 20 L HA 0.693 5.032 4.340 -0.000 0.000 0.271 20 L C -0.096 176.749 176.870 -0.042 0.000 1.013 20 L CA -0.686 54.003 54.840 -0.251 0.000 0.816 20 L CB 2.437 44.191 42.059 -0.509 0.000 1.287 20 L HN 0.478 nan 8.230 nan 0.000 0.435 21 T N 0.310 114.935 114.554 0.118 0.000 2.861 21 T HA 0.284 4.634 4.350 -0.000 0.000 0.287 21 T C -1.215 173.540 174.700 0.092 0.000 1.003 21 T CA -0.346 61.857 62.100 0.171 0.000 0.977 21 T CB 1.645 70.636 68.868 0.205 0.000 0.996 21 T HN 0.588 nan 8.240 nan 0.000 0.448 22 c N 3.931 122.411 118.600 -0.199 0.000 2.316 22 c HA 0.627 5.197 4.570 -0.000 0.000 0.324 22 c C 0.287 174.179 174.090 -0.331 0.000 1.226 22 c CA -0.305 55.762 56.329 -0.436 0.000 1.450 22 c CB -0.939 40.830 42.510 -1.235 0.000 2.123 22 c HN 0.933 nan 8.230 nan 0.000 0.454 23 T N 5.548 120.017 114.554 -0.141 0.000 2.771 23 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 23 T C -0.079 174.607 174.700 -0.023 0.000 0.954 23 T CA -0.182 61.882 62.100 -0.059 0.000 1.045 23 T CB 0.952 69.811 68.868 -0.014 0.000 0.917 23 T HN 0.554 nan 8.240 nan 0.000 0.484 24 V N 4.130 124.060 119.914 0.028 0.000 2.394 24 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 24 V C 0.491 176.615 176.094 0.050 0.000 1.031 24 V CA -0.583 61.756 62.300 0.065 0.000 0.881 24 V CB 1.599 33.510 31.823 0.146 0.000 0.982 24 V HN 0.903 nan 8.190 nan 0.000 0.451 25 T N 3.225 117.797 114.554 0.030 0.000 2.841 25 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 25 T C 0.851 175.565 174.700 0.024 0.000 1.000 25 T CA 0.617 62.731 62.100 0.023 0.000 0.977 25 T CB 1.442 70.314 68.868 0.006 0.000 0.979 25 T HN 1.263 nan 8.240 nan 0.000 0.446 26 G N 1.758 110.583 108.800 0.043 0.000 2.213 26 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 26 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 26 G C -0.319 174.685 174.900 0.172 0.000 0.991 26 G CA 0.231 45.370 45.100 0.066 0.000 0.629 26 G HN 0.767 nan 8.290 nan 0.000 0.517 27 Y N 0.448 120.758 120.300 0.017 0.000 2.558 27 Y HA 0.610 5.160 4.550 0.000 0.000 0.333 27 Y C -0.165 175.755 175.900 0.033 0.000 1.125 27 Y CA -0.338 57.788 58.100 0.043 0.000 1.039 27 Y CB 1.725 40.255 38.460 0.117 0.000 1.331 27 Y HN 0.437 nan 8.280 nan 0.000 0.456 28 S N 5.196 120.633 115.700 -0.439 0.000 2.505 28 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 28 S C 0.845 175.399 174.600 -0.077 0.000 1.274 28 S CA -0.453 57.607 58.200 -0.234 0.000 1.053 28 S CB 0.129 63.150 63.200 -0.298 0.000 0.919 28 S HN 0.769 nan 8.310 nan 0.000 0.490 29 I N 4.865 125.457 120.570 0.036 0.000 3.456 29 I HA -0.039 4.131 4.170 -0.000 0.000 0.291 29 I C 1.438 177.592 176.117 0.063 0.000 1.307 29 I CA 1.039 62.386 61.300 0.079 0.000 1.333 29 I CB -0.352 37.691 38.000 0.071 0.000 1.032 29 I HN 0.893 nan 8.210 nan 0.000 0.506 30 T N -5.030 109.543 114.554 0.031 0.000 2.985 30 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 30 T C 1.699 176.472 174.700 0.121 0.000 1.021 30 T CA 0.233 62.375 62.100 0.070 0.000 0.957 30 T CB 0.342 69.221 68.868 0.018 0.000 1.047 30 T HN 0.101 nan 8.240 nan 0.000 0.511 31 S N 1.546 117.221 115.700 -0.043 0.000 2.338 31 S HA 0.132 4.602 4.470 -0.000 0.000 0.218 31 S C 0.542 174.908 174.600 -0.390 0.000 1.032 31 S CA 1.150 59.243 58.200 -0.178 0.000 0.999 31 S CB -0.185 62.771 63.200 -0.406 0.000 0.905 31 S HN 0.738 nan 8.310 nan 0.000 0.439 32 D N -2.569 117.533 120.400 -0.497 0.000 2.713 32 D HA 0.440 5.080 4.640 -0.000 0.000 0.306 32 D C -1.754 174.115 176.300 -0.718 0.000 1.299 32 D CA -0.553 52.747 54.000 -1.168 0.000 0.823 32 D CB 0.316 40.284 40.800 -1.387 0.000 1.353 32 D HN 0.003 nan 8.370 nan 0.000 0.447 33 Y N -2.218 117.825 120.300 -0.427 0.000 2.503 33 Y HA 0.108 4.658 4.550 -0.000 0.000 0.021 33 Y C 0.264 176.079 175.900 -0.143 0.000 1.699 33 Y CA -0.167 57.782 58.100 -0.251 0.000 1.421 33 Y CB -1.542 36.726 38.460 -0.320 0.000 2.066 33 Y HN 0.541 nan 8.280 nan 0.000 0.253 34 A N 0.769 123.555 122.820 -0.056 0.000 2.869 34 A HA 0.956 5.276 4.320 -0.000 0.000 0.244 34 A C -0.102 177.287 177.584 -0.325 0.000 1.374 34 A CA 0.046 51.920 52.037 -0.271 0.000 0.913 34 A CB 1.329 20.017 19.000 -0.520 0.000 1.589 34 A HN 0.853 nan 8.150 nan 0.000 0.485 35 N N -3.403 115.190 118.700 -0.178 0.000 3.717 35 N HA 0.168 4.908 4.740 -0.000 0.000 0.239 35 N C -2.231 173.268 175.510 -0.018 0.000 1.388 35 N CA -0.408 52.705 53.050 0.106 0.000 0.828 35 N CB 0.626 39.276 38.487 0.271 0.000 1.468 35 N HN 0.625 nan 8.380 nan 0.000 0.445 36 W N 1.178 122.578 121.300 0.168 0.000 2.830 36 W HA 0.615 5.275 4.660 -0.000 0.000 0.335 36 W C -0.837 175.698 176.519 0.027 0.000 1.043 36 W CA -0.437 56.977 57.345 0.116 0.000 1.239 36 W CB 1.163 30.693 29.460 0.116 0.000 1.378 36 W HN 0.222 nan 8.180 nan 0.000 0.456 37 I N 3.880 124.618 120.570 0.281 0.000 2.689 37 I HA 0.584 4.754 4.170 -0.000 0.000 0.299 37 I C -0.193 176.036 176.117 0.187 0.000 1.059 37 I CA -1.517 59.915 61.300 0.218 0.000 1.055 37 I CB 1.994 40.103 38.000 0.181 0.000 1.243 37 I HN 0.526 nan 8.210 nan 0.000 0.425 38 R N 3.070 123.551 120.500 -0.032 0.000 2.686 38 R HA 0.658 4.998 4.340 -0.000 0.000 0.283 38 R C -1.222 174.867 176.300 -0.351 0.000 0.978 38 R CA -0.889 54.973 56.100 -0.398 0.000 0.897 38 R CB 2.395 32.070 30.300 -1.043 0.000 1.192 38 R HN 0.653 nan 8.270 nan 0.000 0.457 39 Q N 3.029 122.657 119.800 -0.288 0.000 2.348 39 Q HA 0.332 4.672 4.340 -0.000 0.000 0.265 39 Q C -1.435 174.418 176.000 -0.246 0.000 0.998 39 Q CA -0.746 54.978 55.803 -0.132 0.000 0.831 39 Q CB 1.011 29.866 28.738 0.196 0.000 1.251 39 Q HN 0.521 nan 8.270 nan 0.000 0.456 40 F N 3.926 123.896 119.950 0.034 0.000 2.380 40 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 40 F C -1.716 174.113 175.800 0.048 0.000 1.136 40 F CA -2.425 55.592 58.000 0.028 0.000 1.171 40 F CB 0.306 39.326 39.000 0.032 0.000 1.230 40 F HN 0.498 nan 8.300 nan 0.000 0.554 41 P HA 0.202 nan 4.420 nan 0.000 0.262 41 P C 0.322 177.714 177.300 0.154 0.000 1.455 41 P CA 0.710 63.914 63.100 0.173 0.000 1.217 41 P CB -0.083 31.710 31.700 0.156 0.000 1.625 42 G N 2.535 111.420 108.800 0.142 0.000 4.199 42 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 42 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 42 G C 0.476 175.442 174.900 0.111 0.000 0.841 42 G CA -0.198 44.971 45.100 0.115 0.000 0.973 42 G HN 0.293 nan 8.290 nan 0.000 0.743 43 N N -0.431 118.340 118.700 0.120 0.000 2.984 43 N HA -0.139 4.601 4.740 -0.000 0.000 0.227 43 N C 0.489 176.073 175.510 0.122 0.000 0.903 43 N CA 1.569 54.681 53.050 0.102 0.000 0.995 43 N CB -1.020 37.508 38.487 0.069 0.000 1.065 43 N HN 0.826 nan 8.380 nan 0.000 0.585 44 K N 1.361 121.862 120.400 0.169 0.000 2.402 44 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 44 K C -0.110 176.627 176.600 0.228 0.000 1.054 44 K CA 0.203 56.617 56.287 0.212 0.000 1.001 44 K CB 0.781 33.442 32.500 0.269 0.000 0.946 44 K HN 0.181 nan 8.250 nan 0.000 0.473 45 L N 2.519 123.856 121.223 0.190 0.000 2.307 45 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 45 L C -0.003 176.996 176.870 0.215 0.000 1.051 45 L CA -0.414 54.538 54.840 0.185 0.000 0.804 45 L CB 1.317 43.497 42.059 0.202 0.000 1.197 45 L HN 0.747 nan 8.230 nan 0.000 0.431 46 E N 2.412 122.718 120.200 0.176 0.000 2.265 46 E HA 0.139 4.489 4.350 -0.000 0.000 0.262 46 E C -1.664 175.080 176.600 0.240 0.000 0.889 46 E CA -0.764 55.771 56.400 0.225 0.000 0.789 46 E CB 1.275 31.115 29.700 0.232 0.000 1.221 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 7.072 128.467 121.300 0.158 0.000 2.266 47 W HA 0.199 4.859 4.660 -0.000 0.000 0.317 47 W C 0.058 176.684 176.519 0.179 0.000 1.310 47 W CA -0.051 57.400 57.345 0.177 0.000 1.207 47 W CB 0.733 30.309 29.460 0.193 0.000 1.199 47 W HN 0.715 nan 8.180 nan 0.000 0.544 48 M N 4.510 123.744 119.600 -0.611 0.000 2.556 48 M HA 0.350 4.830 4.480 -0.000 0.000 0.259 48 M C 1.035 176.704 176.300 -1.051 0.000 1.175 48 M CA 1.269 56.221 55.300 -0.581 0.000 1.202 48 M CB -0.025 32.475 32.600 -0.166 0.000 1.298 48 M HN 0.568 nan 8.290 nan 0.000 0.492 49 G N -0.892 107.234 108.800 -1.124 0.000 2.356 49 G HA2 0.447 4.407 3.960 -0.000 0.000 0.294 49 G HA3 0.447 4.407 3.960 -0.000 0.000 0.294 49 G C -2.261 172.671 174.900 0.053 0.000 1.423 49 G CA -0.783 43.912 45.100 -0.676 0.000 0.806 49 G HN 0.238 nan 8.290 nan 0.000 0.527 50 Y N -1.478 118.976 120.300 0.256 0.000 2.677 50 Y HA 0.883 5.433 4.550 -0.000 0.000 0.334 50 Y C -1.154 174.783 175.900 0.063 0.000 1.154 50 Y CA -2.464 55.758 58.100 0.204 0.000 1.070 50 Y CB 1.650 40.248 38.460 0.231 0.000 1.294 50 Y HN 0.792 nan 8.280 nan 0.000 0.475 51 I N 2.371 123.159 120.570 0.362 0.000 2.548 51 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 51 I C -0.471 175.673 176.117 0.045 0.000 1.103 51 I CA -0.510 60.906 61.300 0.192 0.000 1.049 51 I CB 1.887 39.938 38.000 0.086 0.000 1.232 51 I HN 1.023 nan 8.210 nan 0.000 0.429 52 T N 3.028 117.607 114.554 0.041 0.000 2.828 52 T HA 0.124 4.474 4.350 -0.000 0.000 0.290 52 T C 1.175 175.837 174.700 -0.062 0.000 1.019 52 T CA 0.080 62.151 62.100 -0.049 0.000 1.031 52 T CB 0.551 69.367 68.868 -0.087 0.000 1.001 52 T HN 0.612 nan 8.240 nan 0.000 0.531 53 Y N 0.254 120.489 120.300 -0.108 0.000 2.556 53 Y HA 0.024 4.574 4.550 -0.000 0.000 0.290 53 Y C 1.956 177.817 175.900 -0.064 0.000 1.149 53 Y CA 0.585 58.631 58.100 -0.091 0.000 1.329 53 Y CB -1.351 37.043 38.460 -0.109 0.000 0.975 53 Y HN 0.624 nan 8.280 nan 0.000 0.561 54 S N -1.467 113.795 115.700 -0.730 0.000 2.540 54 S HA 0.509 4.979 4.470 -0.000 0.000 0.218 54 S C 1.645 176.103 174.600 -0.237 0.000 0.977 54 S CA 0.011 57.884 58.200 -0.545 0.000 0.918 54 S CB -0.083 62.706 63.200 -0.685 0.000 0.806 54 S HN 0.990 nan 8.310 nan 0.000 0.496 55 G N 1.055 109.766 108.800 -0.149 0.000 2.195 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 55 G C 0.172 175.058 174.900 -0.024 0.000 0.984 55 G CA 0.115 45.183 45.100 -0.052 0.000 0.633 55 G HN 0.828 nan 8.290 nan 0.000 0.525 56 S N 1.103 116.776 115.700 -0.045 0.000 2.564 56 S HA 0.603 5.073 4.470 -0.000 0.000 0.278 56 S C 0.710 175.347 174.600 0.062 0.000 1.333 56 S CA 1.114 59.314 58.200 0.001 0.000 1.048 56 S CB 0.655 63.856 63.200 0.001 0.000 0.900 56 S HN 1.415 nan 8.310 nan 0.000 0.505 57 T N 1.198 115.734 114.554 -0.029 0.000 2.908 57 T HA 0.810 5.160 4.350 -0.000 0.000 0.290 57 T C -0.124 174.280 174.700 -0.493 0.000 1.034 57 T CA -0.700 61.260 62.100 -0.232 0.000 1.010 57 T CB 1.646 70.246 68.868 -0.447 0.000 1.068 57 T HN 0.789 nan 8.240 nan 0.000 0.481 58 G N 0.836 109.053 108.800 -0.971 0.000 2.662 58 G HA2 0.615 4.574 3.960 -0.000 0.000 0.302 58 G HA3 0.615 4.574 3.960 -0.000 0.000 0.302 58 G C -2.044 172.396 174.900 -0.766 0.000 1.389 58 G CA -0.739 43.824 45.100 -0.895 0.000 0.998 58 G HN 0.587 nan 8.290 nan 0.000 0.502 59 Y N 0.495 120.728 120.300 -0.113 0.000 2.536 59 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 59 Y C 0.234 176.096 175.900 -0.063 0.000 1.000 59 Y CA -1.823 56.165 58.100 -0.187 0.000 1.051 59 Y CB 1.972 40.358 38.460 -0.124 0.000 1.259 59 Y HN 0.473 nan 8.280 nan 0.000 0.468 60 N N 3.286 121.948 118.700 -0.065 0.000 2.442 60 N HA 0.124 4.864 4.740 -0.000 0.000 0.265 60 N C -2.055 173.532 175.510 0.129 0.000 1.138 60 N CA -1.691 51.438 53.050 0.132 0.000 0.956 60 N CB 1.314 39.812 38.487 0.019 0.000 1.067 60 N HN 0.312 nan 8.380 nan 0.000 0.474 61 P HA -0.207 nan 4.420 nan 0.000 0.218 61 P C 1.199 178.546 177.300 0.079 0.000 1.152 61 P CA 1.644 64.813 63.100 0.115 0.000 0.857 61 P CB 0.079 31.850 31.700 0.118 0.000 0.787 62 S N -2.127 113.625 115.700 0.087 0.000 2.537 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 62 S C 1.442 176.066 174.600 0.039 0.000 0.981 62 S CA 0.976 59.216 58.200 0.066 0.000 0.948 62 S CB -1.030 62.222 63.200 0.086 0.000 0.759 62 S HN 0.141 nan 8.310 nan 0.000 0.531 63 L N -0.121 121.113 121.223 0.018 0.000 3.076 63 L HA 0.243 4.583 4.340 -0.000 0.000 0.271 63 L C 2.077 178.896 176.870 -0.085 0.000 1.152 63 L CA 0.099 54.919 54.840 -0.033 0.000 0.996 63 L CB -0.041 41.982 42.059 -0.060 0.000 1.453 63 L HN 0.241 nan 8.230 nan 0.000 0.571 64 K N 1.020 121.394 120.400 -0.044 0.000 2.127 64 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 64 K C 1.996 178.529 176.600 -0.112 0.000 1.050 64 K CA 2.168 58.417 56.287 -0.063 0.000 0.929 64 K CB -0.901 31.631 32.500 0.053 0.000 0.715 64 K HN 0.373 nan 8.250 nan 0.000 0.457 65 S N 1.972 117.632 115.700 -0.067 0.000 2.356 65 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 65 S C 1.972 176.514 174.600 -0.097 0.000 1.032 65 S CA 1.146 59.308 58.200 -0.063 0.000 1.005 65 S CB -0.495 62.685 63.200 -0.034 0.000 0.867 65 S HN 0.642 nan 8.310 nan 0.000 0.449 66 R N 0.172 120.604 120.500 -0.112 0.000 2.468 66 R HA 0.540 4.880 4.340 -0.000 0.000 0.280 66 R C 0.190 176.380 176.300 -0.182 0.000 0.963 66 R CA -0.257 55.770 56.100 -0.121 0.000 1.083 66 R CB -0.262 29.991 30.300 -0.079 0.000 1.200 66 R HN 0.449 nan 8.270 nan 0.000 0.541 67 I N 0.630 121.025 120.570 -0.292 0.000 2.607 67 I HA 0.371 4.541 4.170 -0.000 0.000 0.305 67 I C -1.023 174.746 176.117 -0.578 0.000 0.995 67 I CA -0.744 60.307 61.300 -0.414 0.000 1.148 67 I CB 2.197 39.906 38.000 -0.485 0.000 1.323 67 I HN 0.142 nan 8.210 nan 0.000 0.461 68 S N 6.683 122.136 115.700 -0.412 0.000 2.562 68 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 68 S C -1.308 173.311 174.600 0.031 0.000 1.160 68 S CA -0.581 57.492 58.200 -0.212 0.000 0.933 68 S CB 1.033 64.171 63.200 -0.104 0.000 1.100 68 S HN 0.458 nan 8.310 nan 0.000 0.468 69 I N 4.229 124.977 120.570 0.295 0.000 2.466 69 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 69 I C 0.247 176.569 176.117 0.343 0.000 1.026 69 I CA -0.401 61.114 61.300 0.358 0.000 1.078 69 I CB 2.294 40.585 38.000 0.484 0.000 1.249 69 I HN 0.808 nan 8.210 nan 0.000 0.429 70 T N 3.353 118.144 114.554 0.395 0.000 2.742 70 T HA 0.842 5.192 4.350 -0.000 0.000 0.282 70 T C -0.565 174.419 174.700 0.474 0.000 1.025 70 T CA -0.935 61.404 62.100 0.400 0.000 1.020 70 T CB 2.429 71.516 68.868 0.366 0.000 1.317 70 T HN 0.773 nan 8.240 nan 0.000 0.538 71 R N -0.574 120.182 120.500 0.427 0.000 2.752 71 R HA 0.674 5.014 4.340 -0.000 0.000 0.271 71 R C -2.085 174.458 176.300 0.406 0.000 1.026 71 R CA -0.903 55.372 56.100 0.291 0.000 0.901 71 R CB 1.244 31.648 30.300 0.173 0.000 1.243 71 R HN 0.591 nan 8.270 nan 0.000 0.463 72 D N 1.257 121.835 120.400 0.296 0.000 2.378 72 D HA 0.079 4.719 4.640 -0.000 0.000 0.265 72 D C 0.616 177.007 176.300 0.152 0.000 1.229 72 D CA -0.322 53.849 54.000 0.285 0.000 0.914 72 D CB 1.675 42.723 40.800 0.414 0.000 1.140 72 D HN 0.687 nan 8.370 nan 0.000 0.516 73 T N -0.334 114.288 114.554 0.113 0.000 2.946 73 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 73 T C 1.706 176.441 174.700 0.059 0.000 1.104 73 T CA 1.651 63.793 62.100 0.071 0.000 1.114 73 T CB -0.088 68.809 68.868 0.049 0.000 0.867 73 T HN 0.231 nan 8.240 nan 0.000 0.513 74 S N 2.016 117.758 115.700 0.070 0.000 2.377 74 S HA 0.044 4.514 4.470 -0.000 0.000 0.223 74 S C 1.845 176.479 174.600 0.057 0.000 1.030 74 S CA 0.232 58.465 58.200 0.054 0.000 0.970 74 S CB -0.354 62.878 63.200 0.054 0.000 0.830 74 S HN 0.630 nan 8.310 nan 0.000 0.473 75 K N 1.287 121.736 120.400 0.081 0.000 2.417 75 K HA 0.229 4.549 4.320 -0.000 0.000 0.196 75 K C 0.037 176.677 176.600 0.066 0.000 1.023 75 K CA 0.151 56.485 56.287 0.078 0.000 1.122 75 K CB -0.332 32.234 32.500 0.110 0.000 0.850 75 K HN 0.388 nan 8.250 nan 0.000 0.521 76 N N 2.977 121.715 118.700 0.063 0.000 2.688 76 N HA -0.215 4.525 4.740 -0.000 0.000 0.258 76 N C -1.417 174.129 175.510 0.060 0.000 1.016 76 N CA 0.907 53.992 53.050 0.059 0.000 0.747 76 N CB -0.745 37.769 38.487 0.046 0.000 0.895 76 N HN 0.511 nan 8.380 nan 0.000 0.543 77 Q N -0.465 119.353 119.800 0.030 0.000 2.435 77 Q HA 0.621 4.961 4.340 -0.000 0.000 0.282 77 Q C -0.937 174.905 176.000 -0.264 0.000 1.020 77 Q CA -1.141 54.614 55.803 -0.081 0.000 0.820 77 Q CB 1.092 29.739 28.738 -0.151 0.000 1.436 77 Q HN 0.181 nan 8.270 nan 0.000 0.395 78 F N -0.733 118.896 119.950 -0.534 0.000 2.577 78 F HA 0.868 5.395 4.527 -0.000 0.000 0.318 78 F C -1.499 173.937 175.800 -0.606 0.000 1.065 78 F CA -1.447 56.203 58.000 -0.583 0.000 0.929 78 F CB 1.070 40.016 39.000 -0.090 0.000 1.237 78 F HN 0.468 nan 8.300 nan 0.000 0.468 79 F N 1.755 121.924 119.950 0.365 0.000 2.556 79 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 79 F C -0.884 174.959 175.800 0.070 0.000 1.059 79 F CA -1.286 56.816 58.000 0.169 0.000 0.953 79 F CB 1.766 40.800 39.000 0.058 0.000 1.227 79 F HN 0.574 nan 8.300 nan 0.000 0.478 80 L N 1.864 122.994 121.223 -0.155 0.000 2.385 80 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 80 L C -1.114 175.567 176.870 -0.315 0.000 0.990 80 L CA -0.381 54.163 54.840 -0.493 0.000 0.821 80 L CB 1.808 43.030 42.059 -1.395 0.000 1.279 80 L HN 0.732 nan 8.230 nan 0.000 0.412 81 Q N 3.886 123.555 119.800 -0.218 0.000 2.375 81 Q HA 0.871 5.211 4.340 -0.000 0.000 0.271 81 Q C -1.731 174.149 176.000 -0.199 0.000 1.074 81 Q CA -0.675 55.017 55.803 -0.185 0.000 0.808 81 Q CB 2.637 31.305 28.738 -0.117 0.000 1.327 81 Q HN 0.781 nan 8.270 nan 0.000 0.441 82 V N -1.294 118.612 119.914 -0.014 0.000 3.175 82 V HA 0.724 4.844 4.120 -0.000 0.000 0.264 82 V C -1.094 175.013 176.094 0.021 0.000 1.816 82 V CA -0.421 61.884 62.300 0.008 0.000 0.989 82 V CB 1.226 33.050 31.823 0.002 0.000 1.332 82 V HN 0.934 nan 8.190 nan 0.000 0.466 83 T N -2.610 111.970 114.554 0.043 0.000 2.812 83 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 83 T C 1.017 175.758 174.700 0.069 0.000 1.159 83 T CA 0.179 62.305 62.100 0.044 0.000 1.008 83 T CB 1.331 70.220 68.868 0.034 0.000 1.289 83 T HN 2.224 nan 8.240 nan 0.000 0.514 84 T N -1.701 112.893 114.554 0.066 0.000 2.977 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 84 T C 1.259 176.019 174.700 0.099 0.000 1.105 84 T CA 1.464 63.618 62.100 0.089 0.000 1.116 84 T CB -0.650 68.264 68.868 0.077 0.000 0.878 84 T HN 0.741 nan 8.240 nan 0.000 0.509 85 E N 0.953 121.198 120.200 0.076 0.000 2.347 85 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 85 E C 1.515 178.208 176.600 0.155 0.000 1.008 85 E CA 0.668 57.104 56.400 0.059 0.000 0.852 85 E CB 0.021 29.723 29.700 0.004 0.000 0.783 85 E HN 0.523 nan 8.360 nan 0.000 0.505 86 D N 0.384 120.898 120.400 0.190 0.000 2.349 86 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 86 D C -0.002 176.503 176.300 0.343 0.000 1.029 86 D CA 0.443 54.616 54.000 0.289 0.000 0.879 86 D CB 0.149 41.071 40.800 0.203 0.000 0.906 86 D HN 0.020 nan 8.370 nan 0.000 0.528 87 T N 1.209 115.932 114.554 0.281 0.000 2.928 87 T HA 0.404 4.754 4.350 -0.000 0.000 0.305 87 T C 0.223 175.097 174.700 0.289 0.000 1.035 87 T CA 0.139 62.394 62.100 0.258 0.000 1.145 87 T CB 0.982 69.971 68.868 0.203 0.000 0.963 87 T HN 0.203 nan 8.240 nan 0.000 0.545 88 A N 2.972 125.907 122.820 0.193 0.000 2.402 88 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 88 A C -0.553 176.992 177.584 -0.066 0.000 1.001 88 A CA -0.997 51.021 52.037 -0.032 0.000 0.592 88 A CB 0.471 19.182 19.000 -0.482 0.000 1.404 88 A HN 0.573 nan 8.150 nan 0.000 0.493 89 T N 1.448 115.866 114.554 -0.227 0.000 2.744 89 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 89 T C -1.236 173.202 174.700 -0.437 0.000 0.957 89 T CA 0.511 62.462 62.100 -0.248 0.000 1.002 89 T CB -0.087 68.596 68.868 -0.309 0.000 0.919 89 T HN 0.341 nan 8.240 nan 0.000 0.468 90 Y N 2.552 122.684 120.300 -0.280 0.000 2.328 90 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 90 Y C -0.342 175.507 175.900 -0.085 0.000 1.008 90 Y CA -1.008 57.033 58.100 -0.097 0.000 1.129 90 Y CB 0.772 39.255 38.460 0.038 0.000 1.185 90 Y HN 0.567 nan 8.280 nan 0.000 0.476 91 Y N 1.585 122.069 120.300 0.307 0.000 2.468 91 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 91 Y C -0.071 175.805 175.900 -0.039 0.000 1.021 91 Y CA -1.551 56.655 58.100 0.177 0.000 1.079 91 Y CB 1.424 40.022 38.460 0.229 0.000 1.226 91 Y HN 0.668 nan 8.280 nan 0.000 0.460 92 c N 0.764 119.275 118.600 -0.148 0.000 2.382 92 c HA 1.031 5.601 4.570 -0.000 0.000 0.327 92 c C -0.101 173.806 174.090 -0.305 0.000 1.250 92 c CA -0.806 55.167 56.329 -0.594 0.000 1.707 92 c CB 0.121 41.928 42.510 -1.172 0.000 2.272 92 c HN 1.029 nan 8.230 nan 0.000 0.506 93 A N 2.023 124.646 122.820 -0.328 0.000 2.587 93 A HA 0.889 5.209 4.320 -0.000 0.000 0.293 93 A C -0.738 176.700 177.584 -0.243 0.000 1.087 93 A CA -0.183 51.645 52.037 -0.348 0.000 0.692 93 A CB 1.650 20.098 19.000 -0.919 0.000 1.291 93 A HN 1.350 nan 8.150 nan 0.000 0.407 94 S N 0.068 115.701 115.700 -0.112 0.000 2.532 94 S HA 0.891 5.361 4.470 -0.000 0.000 0.299 94 S C -1.322 173.283 174.600 0.008 0.000 1.105 94 S CA -0.332 57.800 58.200 -0.114 0.000 1.018 94 S CB 0.716 63.992 63.200 0.127 0.000 1.021 94 S HN 1.660 nan 8.310 nan 0.000 0.483 95 Y N 1.271 121.560 120.300 -0.018 0.000 2.810 95 Y HA 0.480 5.030 4.550 -0.000 0.000 0.355 95 Y C -0.701 175.200 175.900 0.001 0.000 1.211 95 Y CA -0.970 57.107 58.100 -0.039 0.000 1.112 95 Y CB 0.091 38.520 38.460 -0.052 0.000 1.383 95 Y HN 0.494 nan 8.280 nan 0.000 0.458 96 D N -1.858 118.686 120.400 0.241 0.000 2.520 96 D HA 0.169 4.809 4.640 -0.000 0.000 0.223 96 D C 0.099 176.588 176.300 0.314 0.000 1.186 96 D CA 0.426 54.557 54.000 0.218 0.000 0.821 96 D CB 0.378 41.270 40.800 0.153 0.000 1.072 96 D HN 0.584 nan 8.370 nan 0.000 0.518 97 D N -1.052 119.517 120.400 0.282 0.000 2.946 97 D HA -0.253 4.387 4.640 -0.000 0.000 0.202 97 D C 0.277 176.714 176.300 0.229 0.000 1.068 97 D CA 1.707 55.829 54.000 0.204 0.000 1.011 97 D CB -1.244 39.675 40.800 0.199 0.000 1.105 97 D HN 0.632 nan 8.370 nan 0.000 0.425 98 Y N -2.357 117.979 120.300 0.060 0.000 2.476 98 Y HA 0.346 4.896 4.550 -0.000 0.000 0.261 98 Y C 1.513 177.439 175.900 0.042 0.000 1.077 98 Y CA 0.820 58.942 58.100 0.037 0.000 1.240 98 Y CB 0.036 38.513 38.460 0.027 0.000 1.317 98 Y HN 0.023 nan 8.280 nan 0.000 0.540 99 T N -2.865 111.484 114.554 -0.342 0.000 2.312 99 T HA 0.288 4.638 4.350 -0.000 0.000 0.175 99 T C -0.070 174.571 174.700 -0.098 0.000 0.727 99 T CA 0.160 62.126 62.100 -0.223 0.000 1.333 99 T CB -0.398 68.291 68.868 -0.298 0.000 2.928 99 T HN 0.324 nan 8.240 nan 0.000 0.403 100 F N 1.624 121.431 119.950 -0.238 0.000 2.005 100 F HA 0.059 4.586 4.527 -0.000 0.000 0.306 100 F C -0.337 175.246 175.800 -0.362 0.000 1.080 100 F CA 1.143 58.920 58.000 -0.372 0.000 1.039 100 F CB -0.520 38.037 39.000 -0.738 0.000 1.583 100 F HN 0.902 nan 8.300 nan 0.000 0.741 101 T N 6.216 120.338 114.554 -0.720 0.000 3.483 101 T HA 0.616 4.966 4.350 -0.000 0.000 0.329 101 T C -1.609 172.647 174.700 -0.741 0.000 1.014 101 T CA -0.429 61.396 62.100 -0.458 0.000 1.056 101 T CB 0.338 69.064 68.868 -0.237 0.000 1.090 101 T HN 0.507 nan 8.240 nan 0.000 0.460 102 Y N 2.788 122.959 120.300 -0.215 0.000 2.433 102 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 102 Y C -0.825 175.125 175.900 0.082 0.000 1.026 102 Y CA -0.957 57.078 58.100 -0.109 0.000 1.037 102 Y CB 1.476 39.760 38.460 -0.294 0.000 1.245 102 Y HN 0.596 nan 8.280 nan 0.000 0.443 103 W N 1.261 122.578 121.300 0.028 0.000 2.647 103 W HA 0.724 5.384 4.660 -0.000 0.000 0.353 103 W C 0.532 177.079 176.519 0.047 0.000 1.080 103 W CA -0.828 56.527 57.345 0.016 0.000 1.208 103 W CB 1.442 30.846 29.460 -0.094 0.000 1.396 103 W HN 0.661 nan 8.180 nan 0.000 0.573 104 G N 0.014 108.984 108.800 0.283 0.000 2.510 104 G HA2 0.192 4.152 3.960 -0.000 0.000 0.280 104 G HA3 0.192 4.152 3.960 -0.000 0.000 0.280 104 G C 0.095 175.176 174.900 0.302 0.000 1.386 104 G CA -0.354 44.876 45.100 0.216 0.000 1.047 104 G HN 0.550 nan 8.290 nan 0.000 0.527 105 Q N -0.828 119.113 119.800 0.235 0.000 2.402 105 Q HA 0.270 4.610 4.340 -0.000 0.000 0.206 105 Q C 1.114 177.297 176.000 0.304 0.000 0.919 105 Q CA 0.485 56.433 55.803 0.242 0.000 0.923 105 Q CB 0.461 29.277 28.738 0.131 0.000 1.048 105 Q HN 0.980 nan 8.270 nan 0.000 0.515 106 G N 1.516 110.470 108.800 0.258 0.000 2.716 106 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 106 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 106 G C -0.279 174.598 174.900 -0.039 0.000 1.337 106 G CA -0.203 44.892 45.100 -0.008 0.000 0.829 106 G HN 0.174 nan 8.290 nan 0.000 0.599 107 T N -0.984 113.542 114.554 -0.047 0.000 2.876 107 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 107 T C -0.239 174.457 174.700 -0.006 0.000 1.014 107 T CA -0.819 61.275 62.100 -0.011 0.000 0.986 107 T CB 2.237 71.115 68.868 0.017 0.000 1.021 107 T HN 1.548 nan 8.240 nan 0.000 0.458 108 L N 3.063 124.276 121.223 -0.017 0.000 2.319 108 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 108 L C -0.890 175.988 176.870 0.015 0.000 1.099 108 L CA -0.259 54.580 54.840 -0.001 0.000 0.828 108 L CB 0.634 42.673 42.059 -0.032 0.000 1.150 108 L HN 0.653 nan 8.230 nan 0.000 0.442 109 V N 4.514 124.479 119.914 0.084 0.000 2.409 109 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 109 V C 0.040 176.185 176.094 0.086 0.000 1.017 109 V CA -0.455 61.868 62.300 0.038 0.000 0.841 109 V CB 1.574 33.354 31.823 -0.071 0.000 1.003 109 V HN 0.864 nan 8.190 nan 0.000 0.426 110 T N 4.126 118.702 114.554 0.037 0.000 2.794 110 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 110 T C -0.677 174.079 174.700 0.094 0.000 0.987 110 T CA -0.478 61.667 62.100 0.076 0.000 0.993 110 T CB 1.490 70.374 68.868 0.027 0.000 0.939 110 T HN 0.279 nan 8.240 nan 0.000 0.449 111 V N 4.761 124.750 119.914 0.126 0.000 2.333 111 V HA 0.714 4.834 4.120 -0.000 0.000 0.274 111 V C 0.183 176.364 176.094 0.146 0.000 1.028 111 V CA -0.364 62.004 62.300 0.113 0.000 0.851 111 V CB 0.738 32.618 31.823 0.095 0.000 1.000 111 V HN 1.074 nan 8.190 nan 0.000 0.456 112 S N 3.510 119.307 115.700 0.161 0.000 2.543 112 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 112 S C 0.583 175.257 174.600 0.122 0.000 1.149 112 S CA 0.218 58.518 58.200 0.168 0.000 0.866 112 S CB 1.927 65.314 63.200 0.313 0.000 1.111 112 S HN 0.916 nan 8.310 nan 0.000 0.457 113 A N 2.633 125.485 122.820 0.054 0.000 2.119 113 A HA 0.586 4.906 4.320 -0.000 0.000 0.216 113 A C 1.318 178.904 177.584 0.003 0.000 1.152 113 A CA 0.972 53.024 52.037 0.025 0.000 0.708 113 A CB -1.027 17.973 19.000 0.000 0.000 0.805 113 A HN 1.525 nan 8.150 nan 0.000 0.460 114 A N 0.155 122.945 122.820 -0.049 0.000 2.536 114 A HA 0.308 4.628 4.320 -0.000 0.000 0.234 114 A C 0.550 178.128 177.584 -0.009 0.000 1.076 114 A CA 0.262 52.195 52.037 -0.173 0.000 0.769 114 A CB 0.033 18.639 19.000 -0.656 0.000 1.020 114 A HN 0.476 nan 8.150 nan 0.000 0.508 115 K N 0.426 120.814 120.400 -0.020 0.000 2.110 115 K HA 0.361 4.681 4.320 -0.000 0.000 0.263 115 K C -0.423 176.296 176.600 0.197 0.000 0.975 115 K CA -0.360 55.976 56.287 0.081 0.000 0.895 115 K CB 0.737 33.261 32.500 0.040 0.000 1.060 115 K HN 0.710 nan 8.250 nan 0.000 0.448 116 T N 1.981 116.670 114.554 0.225 0.000 2.916 116 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 116 T C 0.030 174.878 174.700 0.246 0.000 1.025 116 T CA 0.027 62.297 62.100 0.283 0.000 1.142 116 T CB 0.731 69.700 68.868 0.168 0.000 0.947 116 T HN 0.655 nan 8.240 nan 0.000 0.544 117 T N 2.849 117.601 114.554 0.330 0.000 3.032 117 T HA 0.490 4.840 4.350 -0.000 0.000 0.312 117 T C -3.093 171.775 174.700 0.280 0.000 1.078 117 T CA -2.097 60.149 62.100 0.244 0.000 1.028 117 T CB 1.539 70.511 68.868 0.174 0.000 1.091 117 T HN 0.152 nan 8.240 nan 0.000 0.457 118 P HA 0.245 nan 4.420 nan 0.000 0.269 118 P C -2.558 174.760 177.300 0.031 0.000 1.217 118 P CA -0.828 62.362 63.100 0.149 0.000 0.783 118 P CB -0.012 31.745 31.700 0.094 0.000 0.898 119 P HA 0.139 nan 4.420 nan 0.000 0.290 119 P C -0.998 176.223 177.300 -0.131 0.000 1.275 119 P CA -0.467 62.576 63.100 -0.096 0.000 0.841 119 P CB 1.104 32.608 31.700 -0.326 0.000 1.042 120 S N 1.336 116.939 115.700 -0.162 0.000 2.480 120 S HA 0.475 4.945 4.470 -0.000 0.000 0.286 120 S C -0.156 174.091 174.600 -0.590 0.000 1.180 120 S CA -0.637 57.335 58.200 -0.380 0.000 1.075 120 S CB 0.554 63.520 63.200 -0.391 0.000 0.996 120 S HN 0.224 nan 8.310 nan 0.000 0.487 121 V N 4.163 123.709 119.914 -0.614 0.000 2.417 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 121 V C -1.098 174.689 176.094 -0.512 0.000 1.024 121 V CA -0.604 61.416 62.300 -0.467 0.000 0.861 121 V CB 0.461 32.137 31.823 -0.245 0.000 0.985 121 V HN 0.844 nan 8.190 nan 0.000 0.436 122 F N 5.775 125.746 119.950 0.033 0.000 2.532 122 F HA 0.663 5.190 4.527 -0.000 0.000 0.321 122 F C -2.225 173.613 175.800 0.063 0.000 1.089 122 F CA -2.932 55.094 58.000 0.043 0.000 0.926 122 F CB 2.129 41.156 39.000 0.046 0.000 1.168 122 F HN 0.278 nan 8.300 nan 0.000 0.459 123 P HA 0.338 nan 4.420 nan 0.000 0.284 123 P C -1.084 176.327 177.300 0.184 0.000 1.253 123 P CA -0.252 62.969 63.100 0.202 0.000 0.800 123 P CB 1.657 33.454 31.700 0.160 0.000 0.961 124 L N 2.535 123.870 121.223 0.187 0.000 2.313 124 L HA 0.551 4.890 4.340 -0.000 0.000 0.273 124 L C 0.495 177.432 176.870 0.111 0.000 1.028 124 L CA -0.688 54.237 54.840 0.140 0.000 0.871 124 L CB 1.177 43.326 42.059 0.150 0.000 1.242 124 L HN 0.381 nan 8.230 nan 0.000 0.434 125 A N 5.177 128.047 122.820 0.083 0.000 2.312 125 A HA 0.820 5.140 4.320 -0.000 0.000 0.328 125 A C -2.271 175.337 177.584 0.040 0.000 1.158 125 A CA -1.397 50.677 52.037 0.061 0.000 0.821 125 A CB 0.417 19.451 19.000 0.057 0.000 1.170 125 A HN 0.439 nan 8.150 nan 0.000 0.490 126 P HA 0.120 nan 4.420 nan 0.000 0.267 126 P C 0.216 177.526 177.300 0.016 0.000 1.205 126 P CA 0.342 63.453 63.100 0.018 0.000 0.765 126 P CB 0.710 32.416 31.700 0.011 0.000 0.828 127 G N 1.930 110.737 108.800 0.013 0.000 2.977 127 G HA2 0.379 4.339 3.960 -0.000 0.000 0.306 127 G HA3 0.379 4.339 3.960 -0.000 0.000 0.306 127 G C 0.531 175.435 174.900 0.006 0.000 0.885 127 G CA 0.052 45.157 45.100 0.009 0.000 1.649 127 G HN 0.526 nan 8.290 nan 0.000 0.514 128 S N 0.525 116.229 115.700 0.007 0.000 2.512 128 S HA -0.238 4.232 4.470 -0.000 0.000 0.252 128 S C 2.075 176.678 174.600 0.004 0.000 1.147 128 S CA 1.021 59.224 58.200 0.005 0.000 2.484 128 S CB -1.725 61.477 63.200 0.003 0.000 0.785 128 S HN 2.444 nan 8.310 nan 0.000 0.482 129 A N 1.626 124.448 122.820 0.003 0.000 5.476 129 A HA 0.158 4.478 4.320 -0.000 0.000 0.327 129 A C 0.707 178.292 177.584 0.001 0.000 1.778 129 A CA 2.677 54.715 52.037 0.002 0.000 0.721 129 A CB -1.649 17.353 19.000 0.002 0.000 1.388 129 A HN 2.611 nan 8.150 nan 0.000 0.397 134 T N 1.810 116.364 114.554 0.000 0.000 3.783 134 T HA 0.483 4.833 4.350 -0.000 0.000 0.262 134 T C -0.584 174.116 174.700 -0.001 0.000 1.381 134 T CA 0.001 62.101 62.100 -0.000 0.000 1.155 134 T CB -0.711 68.157 68.868 0.000 0.000 1.256 134 T HN 0.115 nan 8.240 nan 0.000 0.807 135 N N -0.266 118.433 118.700 -0.002 0.000 2.357 135 N HA 0.349 5.089 4.740 -0.000 0.000 0.284 135 N C 1.312 176.819 175.510 -0.004 0.000 1.236 135 N CA -0.322 52.726 53.050 -0.002 0.000 0.774 135 N CB 1.560 40.046 38.487 -0.003 0.000 1.534 135 N HN 0.063 nan 8.380 nan 0.000 0.478 136 S N 1.367 117.065 115.700 -0.004 0.000 2.392 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 136 S C 0.786 175.381 174.600 -0.007 0.000 1.041 136 S CA 0.938 59.135 58.200 -0.005 0.000 1.100 136 S CB -0.283 62.914 63.200 -0.004 0.000 1.029 136 S HN 0.554 nan 8.310 nan 0.000 0.424 137 M N 0.397 119.992 119.600 -0.008 0.000 2.796 137 M HA 0.707 5.187 4.480 -0.000 0.000 0.303 137 M C -1.207 175.085 176.300 -0.014 0.000 1.240 137 M CA -0.869 54.424 55.300 -0.012 0.000 0.831 137 M CB 1.909 34.502 32.600 -0.012 0.000 1.750 137 M HN 0.193 nan 8.290 nan 0.000 0.484 138 V N 0.328 120.230 119.914 -0.021 0.000 2.777 138 V HA 0.452 4.571 4.120 -0.000 0.000 0.306 138 V C -0.463 175.608 176.094 -0.038 0.000 1.112 138 V CA -0.885 61.401 62.300 -0.022 0.000 0.917 138 V CB 2.179 33.990 31.823 -0.020 0.000 1.018 138 V HN 0.978 nan 8.190 nan 0.000 0.426 139 T N 3.783 118.318 114.554 -0.031 0.000 2.795 139 T HA 0.842 5.192 4.350 -0.000 0.000 0.282 139 T C -0.461 174.210 174.700 -0.049 0.000 0.980 139 T CA -0.499 61.574 62.100 -0.045 0.000 1.012 139 T CB 1.186 70.046 68.868 -0.013 0.000 0.936 139 T HN 0.380 nan 8.240 nan 0.000 0.457 140 L N 1.851 123.011 121.223 -0.106 0.000 2.341 140 L HA 0.962 5.301 4.340 -0.000 0.000 0.267 140 L C 0.740 177.575 176.870 -0.060 0.000 1.022 140 L CA -1.281 53.511 54.840 -0.080 0.000 0.844 140 L CB 1.814 43.798 42.059 -0.125 0.000 1.436 140 L HN 0.995 nan 8.230 nan 0.000 0.483 141 G N -1.086 107.761 108.800 0.079 0.000 2.646 141 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 141 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 141 G C -2.410 172.762 174.900 0.454 0.000 1.445 141 G CA -0.295 44.949 45.100 0.239 0.000 0.814 141 G HN 0.588 nan 8.290 nan 0.000 0.495 142 c N 0.662 119.564 118.600 0.505 0.000 2.551 142 c HA 0.727 5.297 4.570 -0.000 0.000 0.332 142 c C -0.969 173.266 174.090 0.242 0.000 1.139 142 c CA -0.670 55.867 56.329 0.348 0.000 1.328 142 c CB 0.405 43.040 42.510 0.208 0.000 1.903 142 c HN 0.852 nan 8.230 nan 0.000 0.459 143 L N 6.605 127.946 121.223 0.196 0.000 2.296 143 L HA 0.747 5.086 4.340 -0.000 0.000 0.286 143 L C -0.631 176.299 176.870 0.099 0.000 1.023 143 L CA 0.062 55.013 54.840 0.185 0.000 0.812 143 L CB 1.680 43.887 42.059 0.246 0.000 1.223 143 L HN 0.506 nan 8.230 nan 0.000 0.421 144 V N 4.853 124.824 119.914 0.095 0.000 2.275 144 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 144 V C 0.043 176.234 176.094 0.161 0.000 1.028 144 V CA -0.784 61.537 62.300 0.034 0.000 0.810 144 V CB 0.687 32.499 31.823 -0.018 0.000 1.043 144 V HN 0.674 nan 8.190 nan 0.000 0.453 145 K N 3.191 123.646 120.400 0.092 0.000 2.143 145 K HA 0.629 4.949 4.320 -0.000 0.000 0.272 145 K C 0.900 177.593 176.600 0.155 0.000 1.001 145 K CA 0.546 56.926 56.287 0.154 0.000 0.915 145 K CB 1.194 33.824 32.500 0.216 0.000 1.047 145 K HN 0.903 nan 8.250 nan 0.000 0.458 146 G N 3.988 112.858 108.800 0.117 0.000 2.247 146 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 146 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 146 G C -0.592 174.378 174.900 0.118 0.000 0.861 146 G CA 1.299 46.437 45.100 0.062 0.000 1.289 146 G HN 0.601 nan 8.290 nan 0.000 0.403 147 Y N -0.982 119.373 120.300 0.093 0.000 2.659 147 Y HA 0.895 5.445 4.550 -0.000 0.000 0.333 147 Y C -0.456 175.640 175.900 0.327 0.000 1.064 147 Y CA -3.092 55.041 58.100 0.054 0.000 1.141 147 Y CB 1.511 39.818 38.460 -0.255 0.000 1.316 147 Y HN 0.462 nan 8.280 nan 0.000 0.509 148 F N 2.067 122.205 119.950 0.314 0.000 2.680 148 F HA 0.534 5.061 4.527 -0.000 0.000 0.315 148 F C -3.025 173.037 175.800 0.437 0.000 1.099 148 F CA -1.637 56.577 58.000 0.357 0.000 1.033 148 F CB 2.114 41.226 39.000 0.186 0.000 1.285 148 F HN 0.467 nan 8.300 nan 0.000 0.457 149 P HA 0.294 nan 4.420 nan 0.000 0.336 149 P C -1.026 176.212 177.300 -0.103 0.000 1.288 149 P CA -0.166 62.459 63.100 -0.792 0.000 0.766 149 P CB 1.346 32.471 31.700 -0.959 0.000 1.461 150 E N -0.048 119.955 120.200 -0.329 0.000 2.314 150 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 150 E C -1.795 174.750 176.600 -0.093 0.000 1.093 150 E CA -1.325 54.959 56.400 -0.193 0.000 0.908 150 E CB 0.211 29.668 29.700 -0.405 0.000 1.091 150 E HN 0.424 nan 8.360 nan 0.000 0.425 151 P HA 0.373 nan 4.420 nan 0.000 0.288 151 P C -0.844 176.444 177.300 -0.020 0.000 1.297 151 P CA -0.581 62.496 63.100 -0.038 0.000 0.864 151 P CB 1.463 33.134 31.700 -0.049 0.000 1.237 152 V N -0.502 119.349 119.914 -0.106 0.000 2.914 152 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 152 V C -0.203 175.810 176.094 -0.135 0.000 1.084 152 V CA -0.280 61.888 62.300 -0.220 0.000 0.963 152 V CB 2.321 33.796 31.823 -0.580 0.000 1.025 152 V HN 0.632 nan 8.190 nan 0.000 0.432 153 T N 3.317 117.792 114.554 -0.132 0.000 2.829 153 T HA 0.759 5.109 4.350 -0.000 0.000 0.280 153 T C -0.668 173.952 174.700 -0.134 0.000 0.999 153 T CA -0.290 61.749 62.100 -0.102 0.000 0.983 153 T CB 1.661 70.480 68.868 -0.081 0.000 0.968 153 T HN 0.408 nan 8.240 nan 0.000 0.446 163 S N -1.254 114.456 115.700 0.018 0.000 2.857 163 S HA -0.138 4.332 4.470 -0.000 0.000 0.268 163 S C 1.148 175.754 174.600 0.011 0.000 1.297 163 S CA 1.896 60.094 58.200 -0.003 0.000 1.280 163 S CB -1.309 61.889 63.200 -0.003 0.000 1.562 163 S HN 1.007 nan 8.310 nan 0.000 0.661 164 G N -0.741 108.082 108.800 0.039 0.000 2.485 164 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.181 164 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.181 164 G C 0.717 175.643 174.900 0.044 0.000 0.999 164 G CA 0.624 45.746 45.100 0.037 0.000 0.721 164 G HN 0.692 nan 8.290 nan 0.000 0.486 165 S N 0.029 115.759 115.700 0.050 0.000 2.359 165 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 165 S C 0.865 175.491 174.600 0.044 0.000 1.039 165 S CA 1.110 59.336 58.200 0.043 0.000 1.042 165 S CB -0.107 63.121 63.200 0.048 0.000 0.915 165 S HN 0.333 nan 8.310 nan 0.000 0.439 166 L N 1.660 122.926 121.223 0.072 0.000 2.265 166 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 166 L C 1.047 177.949 176.870 0.052 0.000 1.058 166 L CA 0.022 54.892 54.840 0.051 0.000 0.809 166 L CB 1.279 43.370 42.059 0.054 0.000 1.179 166 L HN 0.224 nan 8.230 nan 0.000 0.429 167 S N -0.664 115.039 115.700 0.005 0.000 2.670 167 S HA 0.141 4.611 4.470 -0.000 0.000 0.241 167 S C 0.620 175.183 174.600 -0.062 0.000 1.077 167 S CA 0.212 58.406 58.200 -0.010 0.000 0.899 167 S CB 0.141 63.335 63.200 -0.010 0.000 0.835 167 S HN 0.525 nan 8.310 nan 0.000 0.481 168 S N 1.316 116.976 115.700 -0.066 0.000 2.545 168 S HA 0.670 5.139 4.470 -0.000 0.000 0.275 168 S C 0.787 175.315 174.600 -0.120 0.000 1.299 168 S CA 0.043 58.189 58.200 -0.090 0.000 1.048 168 S CB 0.301 63.466 63.200 -0.059 0.000 0.938 168 S HN 1.840 nan 8.310 nan 0.000 0.496 172 H N 1.319 120.309 119.070 -0.133 0.000 2.658 172 H HA 0.703 5.258 4.556 -0.000 0.000 0.337 172 H C -0.428 174.670 175.328 -0.384 0.000 1.009 172 H CA -0.394 55.458 56.048 -0.328 0.000 1.231 172 H CB 2.054 31.514 29.762 -0.503 0.000 1.508 172 H HN 0.576 nan 8.280 nan 0.000 0.517 173 T N 4.386 118.802 114.554 -0.231 0.000 2.772 173 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 173 T C -0.316 174.267 174.700 -0.194 0.000 0.994 173 T CA -0.675 61.371 62.100 -0.089 0.000 0.951 173 T CB 0.060 68.946 68.868 0.030 0.000 0.933 173 T HN 0.231 nan 8.240 nan 0.000 0.447 174 F N 3.431 123.465 119.950 0.140 0.000 2.399 174 F HA 0.384 4.910 4.527 -0.000 0.000 0.342 174 F C -1.746 174.117 175.800 0.105 0.000 1.106 174 F CA -2.521 55.547 58.000 0.115 0.000 1.196 174 F CB -0.047 39.017 39.000 0.107 0.000 1.163 174 F HN 0.317 nan 8.300 nan 0.000 0.547 175 P HA 0.096 nan 4.420 nan 0.000 0.264 175 P C -0.775 176.650 177.300 0.210 0.000 1.193 175 P CA -0.104 63.108 63.100 0.187 0.000 0.763 175 P CB 0.407 32.203 31.700 0.159 0.000 0.810 176 A N 3.485 126.421 122.820 0.192 0.000 2.462 176 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 176 A C -0.080 177.662 177.584 0.265 0.000 1.076 176 A CA -0.037 52.145 52.037 0.242 0.000 0.773 176 A CB 0.064 19.202 19.000 0.230 0.000 1.010 176 A HN 0.391 nan 8.150 nan 0.000 0.493 177 V N 3.299 123.364 119.914 0.251 0.000 2.459 177 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 177 V C -0.287 175.875 176.094 0.112 0.000 1.029 177 V CA -0.581 61.825 62.300 0.176 0.000 0.874 177 V CB 1.272 33.154 31.823 0.098 0.000 0.985 177 V HN 0.821 nan 8.190 nan 0.000 0.438 178 L N 5.681 126.902 121.223 -0.003 0.000 2.275 178 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 178 L C -0.088 176.654 176.870 -0.213 0.000 1.046 178 L CA 0.301 54.916 54.840 -0.375 0.000 0.805 178 L CB 1.283 43.032 42.059 -0.517 0.000 1.193 178 L HN 0.881 nan 8.230 nan 0.000 0.426 179 Q N 3.852 123.514 119.800 -0.229 0.000 2.290 179 Q HA 0.760 5.100 4.340 -0.000 0.000 0.269 179 Q C -0.649 175.259 176.000 -0.153 0.000 1.016 179 Q CA -0.647 55.073 55.803 -0.138 0.000 0.754 179 Q CB 1.488 30.176 28.738 -0.083 0.000 1.247 179 Q HN 0.772 nan 8.270 nan 0.000 0.451 184 L N 0.222 121.273 121.223 -0.287 0.000 2.376 184 L HA 0.509 4.849 4.340 -0.000 0.000 0.258 184 L C -1.238 175.390 176.870 -0.405 0.000 1.013 184 L CA -0.931 53.784 54.840 -0.209 0.000 0.822 184 L CB 2.117 44.111 42.059 -0.109 0.000 1.388 184 L HN -0.187 nan 8.230 nan 0.000 0.413 185 Y N -0.225 119.859 120.300 -0.360 0.000 2.377 185 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 185 Y C 0.038 175.698 175.900 -0.400 0.000 1.011 185 Y CA -0.494 57.271 58.100 -0.558 0.000 1.093 185 Y CB 2.335 40.053 38.460 -1.238 0.000 1.201 185 Y HN 0.340 nan 8.280 nan 0.000 0.455 186 T N 5.477 120.062 114.554 0.053 0.000 2.824 186 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 186 T C -1.243 173.599 174.700 0.237 0.000 0.993 186 T CA -0.676 61.520 62.100 0.159 0.000 0.967 186 T CB 0.979 69.910 68.868 0.105 0.000 0.960 186 T HN 0.587 nan 8.240 nan 0.000 0.441 187 L N 2.235 123.633 121.223 0.292 0.000 2.465 187 L HA 0.873 5.213 4.340 -0.000 0.000 0.257 187 L C -0.814 176.199 176.870 0.239 0.000 0.988 187 L CA -0.497 54.508 54.840 0.276 0.000 0.827 187 L CB 2.099 44.345 42.059 0.312 0.000 1.397 187 L HN 0.799 nan 8.230 nan 0.000 0.410 188 S N 1.622 117.491 115.700 0.281 0.000 2.704 188 S HA 0.857 5.327 4.470 -0.000 0.000 0.296 188 S C -0.862 174.021 174.600 0.471 0.000 1.138 188 S CA -0.610 57.775 58.200 0.309 0.000 0.875 188 S CB 1.813 65.148 63.200 0.226 0.000 1.151 188 S HN 0.818 nan 8.310 nan 0.000 0.500 189 S N 0.428 116.421 115.700 0.488 0.000 2.566 189 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 189 S C -1.011 173.927 174.600 0.565 0.000 1.157 189 S CA -0.345 58.178 58.200 0.537 0.000 0.938 189 S CB 1.135 64.637 63.200 0.503 0.000 1.087 189 S HN 1.498 nan 8.310 nan 0.000 0.474 190 S N 2.607 118.553 115.700 0.411 0.000 2.607 190 S HA 0.905 5.375 4.470 -0.000 0.000 0.303 190 S C -0.907 173.612 174.600 -0.135 0.000 1.086 190 S CA -0.760 57.541 58.200 0.169 0.000 0.995 190 S CB 1.673 65.035 63.200 0.269 0.000 1.084 190 S HN 1.234 nan 8.310 nan 0.000 0.507 191 V N 1.309 120.987 119.914 -0.393 0.000 2.851 191 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 191 V C -1.193 174.728 176.094 -0.289 0.000 1.129 191 V CA -0.206 61.792 62.300 -0.503 0.000 0.932 191 V CB 2.282 33.467 31.823 -1.063 0.000 1.024 191 V HN 1.155 nan 8.190 nan 0.000 0.426 192 T N 6.064 120.515 114.554 -0.172 0.000 2.779 192 T HA 0.690 5.039 4.350 -0.000 0.000 0.280 192 T C -0.509 174.129 174.700 -0.103 0.000 0.987 192 T CA -0.362 61.678 62.100 -0.101 0.000 0.966 192 T CB 1.263 70.111 68.868 -0.034 0.000 0.933 192 T HN 1.139 nan 8.240 nan 0.000 0.442 193 V N 1.274 121.135 119.914 -0.088 0.000 2.876 193 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 193 V C -2.851 173.218 176.094 -0.041 0.000 1.085 193 V CA -3.189 59.071 62.300 -0.067 0.000 0.945 193 V CB 1.952 33.732 31.823 -0.073 0.000 1.017 193 V HN 0.563 nan 8.190 nan 0.000 0.428 194 P HA 0.142 nan 4.420 nan 0.000 0.269 194 P C 0.785 178.076 177.300 -0.015 0.000 1.209 194 P CA 0.219 63.308 63.100 -0.019 0.000 0.776 194 P CB 1.122 32.814 31.700 -0.014 0.000 0.876 195 S N 0.576 116.269 115.700 -0.011 0.000 2.440 195 S HA -0.086 4.384 4.470 -0.000 0.000 0.240 195 S C 1.061 175.658 174.600 -0.004 0.000 1.014 195 S CA 0.880 59.076 58.200 -0.007 0.000 0.980 195 S CB -0.528 62.669 63.200 -0.005 0.000 0.775 195 S HN 0.574 nan 8.310 nan 0.000 0.499 203 S N 0.939 116.648 115.700 0.015 0.000 2.355 203 S HA -0.062 4.408 4.470 -0.000 0.000 0.210 203 S C 0.937 175.548 174.600 0.019 0.000 1.035 203 S CA 0.930 59.139 58.200 0.015 0.000 1.011 203 S CB -0.156 63.050 63.200 0.011 0.000 1.000 203 S HN 0.458 nan 8.310 nan 0.000 0.423 204 E N 1.134 121.345 120.200 0.019 0.000 2.404 204 E HA 0.152 4.502 4.350 -0.000 0.000 0.261 204 E C -0.726 175.893 176.600 0.032 0.000 1.074 204 E CA -0.009 56.404 56.400 0.023 0.000 0.917 204 E CB 0.535 30.247 29.700 0.020 0.000 0.965 204 E HN 0.134 nan 8.360 nan 0.000 0.433 205 T N 2.069 116.646 114.554 0.038 0.000 2.851 205 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 205 T C -0.781 173.962 174.700 0.071 0.000 0.977 205 T CA -0.403 61.727 62.100 0.051 0.000 1.126 205 T CB 0.640 69.535 68.868 0.046 0.000 0.916 205 T HN 0.144 nan 8.240 nan 0.000 0.529 206 V N 4.621 124.593 119.914 0.097 0.000 2.409 206 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 206 V C 0.127 176.347 176.094 0.210 0.000 1.017 206 V CA -0.680 61.713 62.300 0.156 0.000 0.841 206 V CB 1.817 33.722 31.823 0.137 0.000 1.003 206 V HN 0.973 nan 8.190 nan 0.000 0.426 207 T N 3.451 118.128 114.554 0.205 0.000 2.855 207 T HA 0.334 4.684 4.350 -0.000 0.000 0.281 207 T C -0.428 174.308 174.700 0.060 0.000 1.007 207 T CA -0.344 61.833 62.100 0.127 0.000 1.009 207 T CB 1.542 70.439 68.868 0.047 0.000 0.983 207 T HN 0.756 nan 8.240 nan 0.000 0.455 208 c N 4.356 122.862 118.600 -0.156 0.000 2.255 208 c HA 0.559 5.129 4.570 -0.000 0.000 0.326 208 c C -0.276 173.553 174.090 -0.434 0.000 1.258 208 c CA -0.850 55.077 56.329 -0.670 0.000 1.676 208 c CB -1.794 40.256 42.510 -0.766 0.000 2.314 208 c HN 0.918 nan 8.230 nan 0.000 0.509 209 N N 4.016 122.450 118.700 -0.443 0.000 2.444 209 N HA 0.532 5.272 4.740 -0.000 0.000 0.262 209 N C -0.777 174.562 175.510 -0.286 0.000 0.974 209 N CA -0.418 52.467 53.050 -0.275 0.000 0.933 209 N CB 1.928 40.304 38.487 -0.185 0.000 1.137 209 N HN 0.660 nan 8.380 nan 0.000 0.498 210 V N 0.979 120.753 119.914 -0.234 0.000 2.680 210 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 210 V C -1.032 174.966 176.094 -0.159 0.000 1.052 210 V CA -0.559 61.612 62.300 -0.215 0.000 0.908 210 V CB 1.366 33.045 31.823 -0.240 0.000 1.001 210 V HN 0.682 nan 8.190 nan 0.000 0.431 211 A N 4.242 126.980 122.820 -0.137 0.000 2.386 211 A HA 0.687 5.007 4.320 -0.000 0.000 0.311 211 A C -0.858 176.698 177.584 -0.047 0.000 1.068 211 A CA -0.583 51.403 52.037 -0.085 0.000 0.743 211 A CB 1.222 20.177 19.000 -0.074 0.000 1.258 211 A HN 1.206 nan 8.150 nan 0.000 0.429 212 H N 3.714 122.695 119.070 -0.148 0.000 2.530 212 H HA 0.263 4.819 4.556 -0.000 0.000 0.246 212 H C -2.113 173.160 175.328 -0.092 0.000 1.346 212 H CA -2.083 53.875 56.048 -0.150 0.000 1.424 212 H CB 1.053 30.728 29.762 -0.145 0.000 1.445 212 H HN 0.390 nan 8.280 nan 0.000 0.511 213 P HA -0.288 nan 4.420 nan 0.000 0.218 213 P C 1.486 178.621 177.300 -0.274 0.000 1.165 213 P CA 2.476 65.471 63.100 -0.176 0.000 0.922 213 P CB 0.163 31.786 31.700 -0.127 0.000 0.794 214 A N -0.613 121.939 122.820 -0.445 0.000 1.997 214 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 214 A C 2.090 179.476 177.584 -0.330 0.000 1.172 214 A CA 2.537 54.335 52.037 -0.399 0.000 0.645 214 A CB -1.366 17.376 19.000 -0.430 0.000 0.813 214 A HN 0.406 nan 8.150 nan 0.000 0.454 215 S N -3.122 112.327 115.700 -0.418 0.000 2.629 215 S HA 0.355 4.825 4.470 -0.000 0.000 0.236 215 S C 0.627 175.187 174.600 -0.067 0.000 1.010 215 S CA 0.941 59.063 58.200 -0.130 0.000 0.981 215 S CB -0.057 63.180 63.200 0.061 0.000 0.919 215 S HN 1.168 nan 8.310 nan 0.000 0.514 216 S N 0.718 116.357 115.700 -0.101 0.000 3.521 216 S HA -0.155 4.315 4.470 -0.000 0.000 0.328 216 S C 0.139 174.724 174.600 -0.025 0.000 1.165 216 S CA 1.057 59.224 58.200 -0.056 0.000 0.941 216 S CB -2.092 61.084 63.200 -0.041 0.000 0.951 216 S HN 0.816 nan 8.310 nan 0.000 0.539 217 T N 1.990 116.543 114.554 -0.002 0.000 2.882 217 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 217 T C -0.224 174.472 174.700 -0.006 0.000 0.992 217 T CA -0.322 61.789 62.100 0.018 0.000 1.076 217 T CB 1.556 70.469 68.868 0.075 0.000 0.961 217 T HN 0.430 nan 8.240 nan 0.000 0.490 218 K N 1.937 122.321 120.400 -0.027 0.000 2.553 218 K HA 0.646 4.966 4.320 -0.000 0.000 0.250 218 K C -2.012 174.554 176.600 -0.057 0.000 0.953 218 K CA -0.716 55.542 56.287 -0.048 0.000 0.800 218 K CB 2.044 34.517 32.500 -0.045 0.000 1.243 218 K HN 0.439 nan 8.250 nan 0.000 0.435 219 V N 3.011 122.876 119.914 -0.082 0.000 2.888 219 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 219 V C -2.007 174.025 176.094 -0.103 0.000 1.114 219 V CA -0.544 61.706 62.300 -0.084 0.000 0.940 219 V CB 2.171 33.938 31.823 -0.092 0.000 1.021 219 V HN 0.876 nan 8.190 nan 0.000 0.426 220 D N 4.466 124.818 120.400 -0.081 0.000 2.308 220 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 220 D C -0.979 175.282 176.300 -0.064 0.000 1.059 220 D CA -0.405 53.544 54.000 -0.084 0.000 0.830 220 D CB 2.247 43.013 40.800 -0.056 0.000 1.161 220 D HN 0.478 nan 8.370 nan 0.000 0.494 221 K N 2.049 122.404 120.400 -0.075 0.000 2.413 221 K HA 0.179 4.499 4.320 -0.000 0.000 0.257 221 K C -0.560 176.048 176.600 0.015 0.000 0.946 221 K CA -0.922 55.348 56.287 -0.027 0.000 0.823 221 K CB 0.944 33.423 32.500 -0.036 0.000 1.109 221 K HN 0.104 nan 8.250 nan 0.000 0.427 222 K N 5.517 125.943 120.400 0.044 0.000 2.234 222 K HA 0.259 4.579 4.320 -0.000 0.000 0.282 222 K C -0.009 176.653 176.600 0.103 0.000 1.039 222 K CA -0.438 55.894 56.287 0.075 0.000 0.928 222 K CB 0.666 33.200 32.500 0.057 0.000 1.039 222 K HN 0.364 nan 8.250 nan 0.000 0.470 227 P HA 0.636 nan 4.420 nan 0.000 0.306 227 P C 0.331 177.648 177.300 0.028 0.000 1.301 227 P CA 0.690 63.810 63.100 0.032 0.000 0.744 227 P CB 0.215 31.930 31.700 0.026 0.000 1.400 228 R N -3.528 116.985 120.500 0.022 0.000 1.769 228 R HA -0.004 4.336 4.340 -0.000 0.000 0.030 228 R C 0.401 176.709 176.300 0.014 0.000 0.820 228 R CA 0.357 56.468 56.100 0.018 0.000 3.450 228 R CB -1.226 29.085 30.300 0.018 0.000 0.830 228 R HN 0.297 nan 8.270 nan 0.000 0.571 229 D N 0.644 121.052 120.400 0.014 0.000 3.927 229 D HA -0.316 4.323 4.640 -0.000 0.000 0.142 229 D C -0.193 176.112 176.300 0.008 0.000 0.830 229 D CA 3.198 57.204 54.000 0.010 0.000 1.091 229 D CB -0.895 39.911 40.800 0.010 0.000 0.495 229 D HN 0.787 nan 8.370 nan 0.000 0.489 230 C N 0.000 119.304 119.300 0.006 0.000 2.653 230 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 230 C CA 0.000 59.021 59.018 0.005 0.000 1.963 230 C CB 0.000 27.742 27.740 0.004 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568