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 2aju_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLSESGPG LVKPSQSLSL TcTVTGYSIT TNYATWIRQF PGNKLEWMGY DATA SEQUENCE IRSSVITRYN PSLKSRISIT QDTSKNQFFL QVTTEDTATY YcARYDYYGG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGTAA XXLKSSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLTSS VTVPSSXXTW DATA SEQUENCE XPSQTVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.512 176.600 -0.147 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 5.096 124.801 119.914 -0.348 0.000 2.427 2 V HA 0.417 4.535 4.120 -0.003 0.000 0.268 2 V C 0.295 176.170 176.094 -0.366 0.000 1.046 2 V CA -0.046 61.895 62.300 -0.598 0.000 0.970 2 V CB 0.787 31.734 31.823 -1.460 0.000 1.001 2 V HN 0.428 nan 8.190 nan 0.000 0.476 3 K N 4.201 124.493 120.400 -0.180 0.000 2.435 3 K HA 0.762 5.080 4.320 -0.003 0.000 0.251 3 K C -1.371 175.203 176.600 -0.044 0.000 0.954 3 K CA -0.841 55.416 56.287 -0.049 0.000 0.820 3 K CB 2.698 35.191 32.500 -0.011 0.000 1.292 3 K HN 0.376 nan 8.250 nan 0.000 0.436 4 L N 0.584 121.809 121.223 0.003 0.000 2.381 4 L HA 0.492 4.830 4.340 -0.003 0.000 0.268 4 L C -0.522 176.342 176.870 -0.010 0.000 0.997 4 L CA -0.420 54.409 54.840 -0.017 0.000 0.818 4 L CB 2.089 44.141 42.059 -0.013 0.000 1.310 4 L HN 0.733 nan 8.230 nan 0.000 0.416 5 S N -0.061 115.610 115.700 -0.047 0.000 2.619 5 S HA 0.746 5.214 4.470 -0.003 0.000 0.280 5 S C -0.939 173.633 174.600 -0.047 0.000 1.150 5 S CA -1.076 57.109 58.200 -0.024 0.000 0.978 5 S CB 1.595 64.790 63.200 -0.009 0.000 1.041 5 S HN 0.449 nan 8.310 nan 0.000 0.485 6 E N 1.775 121.972 120.200 -0.006 0.000 2.343 6 E HA 0.676 5.024 4.350 -0.003 0.000 0.269 6 E C -0.107 176.513 176.600 0.033 0.000 1.047 6 E CA -0.299 56.128 56.400 0.045 0.000 0.874 6 E CB 1.221 30.993 29.700 0.121 0.000 1.033 6 E HN 0.807 nan 8.360 nan 0.000 0.409 7 S N 0.220 115.945 115.700 0.042 0.000 2.579 7 S HA 0.940 5.409 4.470 -0.003 0.000 0.272 7 S C -0.127 174.469 174.600 -0.007 0.000 1.141 7 S CA -0.428 57.778 58.200 0.010 0.000 0.843 7 S CB 2.069 65.272 63.200 0.005 0.000 1.122 7 S HN 0.855 nan 8.310 nan 0.000 0.468 8 G N 0.475 109.252 108.800 -0.039 0.000 2.356 8 G HA2 0.456 4.414 3.960 -0.003 0.000 0.300 8 G HA3 0.456 4.414 3.960 -0.003 0.000 0.300 8 G C -3.528 171.321 174.900 -0.086 0.000 1.331 8 G CA -0.860 44.199 45.100 -0.069 0.000 0.905 8 G HN 0.735 nan 8.290 nan 0.000 0.587 9 P HA 0.327 nan 4.420 nan 0.000 0.265 9 P C 1.037 178.273 177.300 -0.106 0.000 1.193 9 P CA 0.712 63.755 63.100 -0.095 0.000 0.765 9 P CB 0.991 32.636 31.700 -0.092 0.000 0.823 10 G N 1.507 110.247 108.800 -0.100 0.000 2.985 10 G HA2 0.215 4.173 3.960 -0.003 0.000 0.209 10 G HA3 0.215 4.173 3.960 -0.003 0.000 0.209 10 G C -0.224 174.619 174.900 -0.095 0.000 1.165 10 G CA 0.326 45.365 45.100 -0.102 0.000 0.776 10 G HN 0.431 nan 8.290 nan 0.000 0.541 11 L N 0.370 121.549 121.223 -0.075 0.000 2.493 11 L HA 0.723 5.062 4.340 -0.003 0.000 0.265 11 L C -1.381 175.478 176.870 -0.018 0.000 0.954 11 L CA -0.927 53.891 54.840 -0.036 0.000 0.844 11 L CB 2.475 44.525 42.059 -0.016 0.000 1.302 11 L HN -0.154 nan 8.230 nan 0.000 0.405 12 V N 3.880 123.796 119.914 0.003 0.000 2.841 12 V HA 0.519 4.637 4.120 -0.003 0.000 0.310 12 V C -0.442 175.668 176.094 0.027 0.000 1.090 12 V CA -1.002 61.293 62.300 -0.007 0.000 0.930 12 V CB 2.295 34.089 31.823 -0.048 0.000 1.014 12 V HN 0.683 nan 8.190 nan 0.000 0.425 13 K N 3.558 123.971 120.400 0.021 0.000 2.185 13 K HA 0.407 4.725 4.320 -0.003 0.000 0.271 13 K C -2.593 174.018 176.600 0.018 0.000 1.013 13 K CA -1.531 54.774 56.287 0.031 0.000 0.943 13 K CB 0.765 33.278 32.500 0.022 0.000 0.998 13 K HN 0.356 nan 8.250 nan 0.000 0.468 14 P HA -0.140 nan 4.420 nan 0.000 0.265 14 P C 0.198 177.501 177.300 0.004 0.000 1.187 14 P CA 0.736 63.846 63.100 0.018 0.000 0.766 14 P CB 0.645 32.358 31.700 0.022 0.000 0.820 15 S N -0.230 115.469 115.700 -0.002 0.000 2.319 15 S HA -0.215 4.253 4.470 -0.003 0.000 0.253 15 S C 0.309 174.896 174.600 -0.021 0.000 1.235 15 S CA 0.754 58.948 58.200 -0.011 0.000 1.388 15 S CB -2.092 61.103 63.200 -0.009 0.000 1.723 15 S HN 0.558 nan 8.310 nan 0.000 0.611 16 Q N 0.991 120.777 119.800 -0.023 0.000 2.171 16 Q HA 0.717 5.056 4.340 -0.003 0.000 0.217 16 Q C -0.315 175.653 176.000 -0.053 0.000 0.995 16 Q CA -0.323 55.458 55.803 -0.036 0.000 0.979 16 Q CB 0.998 29.716 28.738 -0.033 0.000 1.152 16 Q HN 0.387 nan 8.270 nan 0.000 0.525 17 S N 0.652 116.311 115.700 -0.068 0.000 2.508 17 S HA 0.371 4.839 4.470 -0.003 0.000 0.284 17 S C -0.802 173.726 174.600 -0.120 0.000 1.192 17 S CA -0.616 57.528 58.200 -0.094 0.000 1.070 17 S CB 0.472 63.614 63.200 -0.098 0.000 1.004 17 S HN 0.384 nan 8.310 nan 0.000 0.493 18 L N 3.359 124.487 121.223 -0.158 0.000 2.276 18 L HA 0.558 4.896 4.340 -0.003 0.000 0.286 18 L C -0.689 176.025 176.870 -0.261 0.000 1.061 18 L CA 0.025 54.731 54.840 -0.223 0.000 0.807 18 L CB 0.962 42.851 42.059 -0.283 0.000 1.177 18 L HN 0.537 nan 8.230 nan 0.000 0.429 19 S N 6.158 121.710 115.700 -0.246 0.000 2.532 19 S HA 0.699 5.167 4.470 -0.003 0.000 0.299 19 S C -0.726 173.724 174.600 -0.250 0.000 1.105 19 S CA -0.574 57.485 58.200 -0.235 0.000 1.018 19 S CB 1.671 64.775 63.200 -0.159 0.000 1.021 19 S HN 0.528 nan 8.310 nan 0.000 0.483 20 L N 1.860 122.899 121.223 -0.306 0.000 2.388 20 L HA 0.640 4.978 4.340 -0.003 0.000 0.264 20 L C -0.385 176.475 176.870 -0.017 0.000 0.998 20 L CA -0.665 54.027 54.840 -0.246 0.000 0.817 20 L CB 2.564 44.326 42.059 -0.494 0.000 1.338 20 L HN 0.493 nan 8.230 nan 0.000 0.414 21 T N 0.423 115.053 114.554 0.128 0.000 2.823 21 T HA 0.295 4.643 4.350 -0.003 0.000 0.279 21 T C -0.994 173.743 174.700 0.061 0.000 0.998 21 T CA -0.305 61.890 62.100 0.158 0.000 0.994 21 T CB 1.557 70.529 68.868 0.174 0.000 0.960 21 T HN 0.571 nan 8.240 nan 0.000 0.448 22 c N 3.860 122.298 118.600 -0.270 0.000 2.281 22 c HA 0.654 5.222 4.570 -0.003 0.000 0.323 22 c C 0.314 174.145 174.090 -0.430 0.000 1.270 22 c CA -0.291 55.715 56.329 -0.539 0.000 1.559 22 c CB -0.694 40.943 42.510 -1.455 0.000 2.239 22 c HN 0.914 nan 8.230 nan 0.000 0.488 23 T N 5.635 120.061 114.554 -0.215 0.000 2.749 23 T HA 0.422 4.771 4.350 -0.003 0.000 0.287 23 T C -0.228 174.426 174.700 -0.076 0.000 0.970 23 T CA -0.209 61.819 62.100 -0.120 0.000 0.980 23 T CB 1.047 69.879 68.868 -0.061 0.000 0.924 23 T HN 0.553 nan 8.240 nan 0.000 0.456 24 V N 4.953 124.848 119.914 -0.031 0.000 2.394 24 V HA 0.540 4.659 4.120 -0.003 0.000 0.282 24 V C 0.732 176.821 176.094 -0.007 0.000 1.031 24 V CA -0.753 61.547 62.300 -0.000 0.000 0.881 24 V CB 1.287 33.145 31.823 0.058 0.000 0.982 24 V HN 1.081 nan 8.190 nan 0.000 0.451 25 T N 0.569 115.110 114.554 -0.021 0.000 2.932 25 T HA 0.669 5.017 4.350 -0.003 0.000 0.289 25 T C 0.898 175.583 174.700 -0.024 0.000 1.039 25 T CA 0.027 62.117 62.100 -0.017 0.000 1.024 25 T CB 1.681 70.537 68.868 -0.020 0.000 1.090 25 T HN 1.654 nan 8.240 nan 0.000 0.496 26 G N 0.077 108.874 108.800 -0.004 0.000 2.155 26 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.257 26 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.257 26 G C -0.272 174.692 174.900 0.106 0.000 0.983 26 G CA 0.670 45.773 45.100 0.005 0.000 0.676 26 G HN 1.158 nan 8.290 nan 0.000 0.528 27 Y N -0.635 119.593 120.300 -0.121 0.000 2.522 27 Y HA 0.534 5.083 4.550 -0.003 0.000 0.326 27 Y C -0.321 175.529 175.900 -0.084 0.000 1.198 27 Y CA -0.786 57.236 58.100 -0.130 0.000 1.112 27 Y CB 1.213 39.532 38.460 -0.234 0.000 1.342 27 Y HN 0.421 nan 8.280 nan 0.000 0.460 28 S N 4.670 120.147 115.700 -0.372 0.000 2.513 28 S HA 0.332 4.800 4.470 -0.003 0.000 0.276 28 S C 1.240 175.705 174.600 -0.225 0.000 1.254 28 S CA -0.495 57.562 58.200 -0.239 0.000 1.053 28 S CB 0.008 63.072 63.200 -0.226 0.000 0.958 28 S HN 0.625 nan 8.310 nan 0.000 0.491 29 I N 3.073 123.590 120.570 -0.088 0.000 3.369 29 I HA 0.041 4.210 4.170 -0.003 0.000 0.288 29 I C 1.530 177.613 176.117 -0.057 0.000 1.321 29 I CA 0.944 62.212 61.300 -0.054 0.000 1.358 29 I CB -1.058 36.941 38.000 -0.001 0.000 1.038 29 I HN 0.679 nan 8.210 nan 0.000 0.516 30 T N -1.940 112.562 114.554 -0.086 0.000 3.081 30 T HA 0.092 4.440 4.350 -0.003 0.000 0.250 30 T C 1.006 175.653 174.700 -0.088 0.000 1.100 30 T CA 0.324 62.382 62.100 -0.070 0.000 1.038 30 T CB -0.809 68.023 68.868 -0.059 0.000 0.962 30 T HN 0.528 nan 8.240 nan 0.000 0.516 31 T N 1.498 115.956 114.554 -0.160 0.000 2.918 31 T HA 0.282 4.630 4.350 -0.003 0.000 0.302 31 T C 0.046 174.832 174.700 0.143 0.000 1.045 31 T CA -0.796 61.251 62.100 -0.088 0.000 1.114 31 T CB 0.561 69.203 68.868 -0.377 0.000 0.965 31 T HN 0.101 nan 8.240 nan 0.000 0.540 32 N N 2.265 120.985 118.700 0.034 0.000 2.508 32 N HA 0.280 5.018 4.740 -0.003 0.000 0.253 32 N C -1.759 173.481 175.510 -0.450 0.000 1.145 32 N CA -0.203 52.754 53.050 -0.154 0.000 0.973 32 N CB -0.831 37.527 38.487 -0.215 0.000 1.305 32 N HN 0.647 nan 8.380 nan 0.000 0.506 33 Y N -0.154 120.123 120.300 -0.039 0.000 2.655 33 Y HA 0.618 5.167 4.550 -0.003 0.000 0.336 33 Y C 0.263 176.088 175.900 -0.126 0.000 1.154 33 Y CA -1.055 57.020 58.100 -0.041 0.000 1.055 33 Y CB 0.981 39.459 38.460 0.030 0.000 1.295 33 Y HN 0.338 nan 8.280 nan 0.000 0.465 34 A N 0.121 122.954 122.820 0.021 0.000 2.336 34 A HA 0.965 5.283 4.320 -0.003 0.000 0.291 34 A C -0.785 176.774 177.584 -0.041 0.000 1.266 34 A CA -0.185 51.773 52.037 -0.132 0.000 0.891 34 A CB 0.698 19.494 19.000 -0.339 0.000 1.366 34 A HN 0.678 nan 8.150 nan 0.000 0.507 35 T N -1.717 112.748 114.554 -0.149 0.000 3.121 35 T HA 0.297 4.645 4.350 -0.003 0.000 0.377 35 T C -1.996 172.666 174.700 -0.063 0.000 1.820 35 T CA -0.373 61.761 62.100 0.057 0.000 1.098 35 T CB 0.134 69.126 68.868 0.206 0.000 1.681 35 T HN 0.612 nan 8.240 nan 0.000 0.492 36 W N 2.845 124.205 121.300 0.099 0.000 2.529 36 W HA 0.788 5.447 4.660 -0.002 0.000 0.321 36 W C -0.488 175.999 176.519 -0.054 0.000 1.047 36 W CA -0.746 56.635 57.345 0.060 0.000 1.216 36 W CB 1.100 30.608 29.460 0.081 0.000 1.357 36 W HN 0.360 nan 8.180 nan 0.000 0.489 37 I N 3.765 124.479 120.570 0.240 0.000 2.689 37 I HA 0.543 4.711 4.170 -0.003 0.000 0.299 37 I C -0.160 176.057 176.117 0.167 0.000 1.059 37 I CA -1.480 59.923 61.300 0.171 0.000 1.055 37 I CB 1.997 40.078 38.000 0.133 0.000 1.243 37 I HN 0.555 nan 8.210 nan 0.000 0.425 38 R N 3.100 123.576 120.500 -0.041 0.000 2.837 38 R HA 0.741 5.080 4.340 -0.003 0.000 0.271 38 R C -1.173 174.937 176.300 -0.316 0.000 0.993 38 R CA -0.951 54.934 56.100 -0.357 0.000 0.931 38 R CB 2.461 32.166 30.300 -0.992 0.000 1.206 38 R HN 0.624 nan 8.270 nan 0.000 0.474 39 Q N 2.035 121.653 119.800 -0.303 0.000 2.310 39 Q HA 0.340 4.678 4.340 -0.003 0.000 0.270 39 Q C -1.525 174.334 176.000 -0.235 0.000 1.025 39 Q CA -0.723 54.999 55.803 -0.135 0.000 0.772 39 Q CB 1.221 30.072 28.738 0.188 0.000 1.253 39 Q HN 0.511 nan 8.270 nan 0.000 0.450 40 F N 3.386 123.361 119.950 0.042 0.000 2.399 40 F HA 0.388 4.913 4.527 -0.003 0.000 0.313 40 F C -1.682 174.152 175.800 0.055 0.000 1.202 40 F CA -2.045 55.975 58.000 0.033 0.000 1.192 40 F CB -0.026 38.997 39.000 0.039 0.000 1.256 40 F HN 0.487 nan 8.300 nan 0.000 0.558 41 P HA 0.161 nan 4.420 nan 0.000 0.264 41 P C 0.543 177.947 177.300 0.172 0.000 1.193 41 P CA 1.167 64.378 63.100 0.185 0.000 0.763 41 P CB 0.371 32.172 31.700 0.169 0.000 0.810 42 G N 2.968 111.850 108.800 0.136 0.000 2.195 42 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.246 42 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.246 42 G C 0.658 175.633 174.900 0.126 0.000 0.984 42 G CA 0.183 45.353 45.100 0.116 0.000 0.633 42 G HN 0.527 nan 8.290 nan 0.000 0.525 43 N N -1.151 117.643 118.700 0.156 0.000 3.002 43 N HA -0.136 4.602 4.740 -0.003 0.000 0.229 43 N C 0.461 176.067 175.510 0.159 0.000 0.927 43 N CA 1.706 54.841 53.050 0.141 0.000 0.980 43 N CB -1.032 37.515 38.487 0.099 0.000 1.077 43 N HN 1.019 nan 8.380 nan 0.000 0.572 44 K N 1.730 122.261 120.400 0.218 0.000 2.401 44 K HA 0.218 4.536 4.320 -0.003 0.000 0.278 44 K C -0.131 176.628 176.600 0.265 0.000 1.018 44 K CA 0.143 56.579 56.287 0.248 0.000 0.981 44 K CB 0.414 33.090 32.500 0.295 0.000 0.933 44 K HN 0.155 nan 8.250 nan 0.000 0.477 45 L N 3.424 124.771 121.223 0.207 0.000 2.322 45 L HA 0.366 4.704 4.340 -0.003 0.000 0.279 45 L C -0.121 176.877 176.870 0.213 0.000 1.036 45 L CA -0.402 54.546 54.840 0.180 0.000 0.807 45 L CB 1.541 43.718 42.059 0.196 0.000 1.226 45 L HN 0.747 nan 8.230 nan 0.000 0.433 46 E N 2.151 122.447 120.200 0.159 0.000 2.241 46 E HA 0.140 4.489 4.350 -0.003 0.000 0.263 46 E C -1.661 175.080 176.600 0.235 0.000 0.882 46 E CA -0.790 55.742 56.400 0.220 0.000 0.769 46 E CB 1.382 31.224 29.700 0.235 0.000 1.185 46 E HN 0.498 nan 8.360 nan 0.000 0.415 47 W N 7.018 128.380 121.300 0.103 0.000 2.303 47 W HA 0.142 4.801 4.660 -0.002 0.000 0.318 47 W C 0.141 176.727 176.519 0.111 0.000 1.362 47 W CA 0.072 57.470 57.345 0.087 0.000 1.234 47 W CB 0.661 30.145 29.460 0.040 0.000 1.248 47 W HN 0.706 nan 8.180 nan 0.000 0.546 48 M N 4.746 124.064 119.600 -0.470 0.000 2.556 48 M HA 0.347 4.825 4.480 -0.003 0.000 0.264 48 M C 1.040 176.816 176.300 -0.874 0.000 1.163 48 M CA 1.123 56.164 55.300 -0.431 0.000 1.186 48 M CB 0.091 32.627 32.600 -0.108 0.000 1.321 48 M HN 0.594 nan 8.290 nan 0.000 0.485 49 G N -0.381 107.695 108.800 -1.207 0.000 2.324 49 G HA2 0.366 4.324 3.960 -0.003 0.000 0.293 49 G HA3 0.366 4.324 3.960 -0.003 0.000 0.293 49 G C -2.309 172.407 174.900 -0.306 0.000 1.297 49 G CA -0.839 43.645 45.100 -1.026 0.000 0.853 49 G HN 0.264 nan 8.290 nan 0.000 0.535 50 Y N -1.453 118.806 120.300 -0.068 0.000 2.615 50 Y HA 0.875 5.423 4.550 -0.003 0.000 0.341 50 Y C -0.929 174.956 175.900 -0.025 0.000 1.089 50 Y CA -1.935 56.175 58.100 0.017 0.000 1.049 50 Y CB 1.610 40.120 38.460 0.083 0.000 1.296 50 Y HN 0.782 nan 8.280 nan 0.000 0.470 51 I N 2.954 123.663 120.570 0.231 0.000 2.569 51 I HA 0.692 4.860 4.170 -0.003 0.000 0.296 51 I C -1.103 175.086 176.117 0.119 0.000 1.028 51 I CA -1.110 60.292 61.300 0.170 0.000 1.082 51 I CB 1.552 39.610 38.000 0.097 0.000 1.264 51 I HN 0.973 nan 8.210 nan 0.000 0.429 52 R N 3.387 123.959 120.500 0.121 0.000 2.740 52 R HA 0.533 4.872 4.340 -0.003 0.000 0.273 52 R C -0.494 175.817 176.300 0.017 0.000 0.998 52 R CA -0.617 55.492 56.100 0.016 0.000 0.900 52 R CB 1.527 31.795 30.300 -0.053 0.000 1.223 52 R HN 0.538 nan 8.270 nan 0.000 0.466 53 S N 0.912 116.607 115.700 -0.010 0.000 3.549 53 S HA -0.233 4.236 4.470 -0.003 0.000 0.366 53 S C 0.378 174.987 174.600 0.014 0.000 1.012 53 S CA 1.146 59.343 58.200 -0.004 0.000 1.141 53 S CB -1.437 61.760 63.200 -0.006 0.000 0.910 53 S HN 0.930 nan 8.310 nan 0.000 0.471 54 S N -3.174 112.537 115.700 0.018 0.000 2.025 54 S HA -0.339 4.129 4.470 -0.003 0.000 0.231 54 S C 1.056 175.693 174.600 0.062 0.000 1.075 54 S CA 2.177 60.400 58.200 0.039 0.000 1.586 54 S CB -1.253 61.968 63.200 0.035 0.000 2.055 54 S HN 1.835 nan 8.310 nan 0.000 0.569 55 V N -2.385 117.561 119.914 0.055 0.000 3.392 55 V HA 0.546 4.664 4.120 -0.003 0.000 0.294 55 V C 0.031 176.158 176.094 0.055 0.000 1.561 55 V CA -0.248 62.089 62.300 0.062 0.000 1.056 55 V CB 0.254 32.108 31.823 0.050 0.000 0.882 55 V HN 0.440 nan 8.190 nan 0.000 0.440 56 I N 3.148 123.751 120.570 0.055 0.000 2.354 56 I HA 0.644 4.812 4.170 -0.003 0.000 0.292 56 I C 0.327 176.471 176.117 0.045 0.000 0.989 56 I CA -0.039 61.290 61.300 0.049 0.000 1.188 56 I CB 1.890 39.929 38.000 0.064 0.000 1.342 56 I HN 0.393 nan 8.210 nan 0.000 0.457 57 T N 3.447 117.948 114.554 -0.089 0.000 2.916 57 T HA 0.715 5.063 4.350 -0.003 0.000 0.292 57 T C -0.543 173.740 174.700 -0.695 0.000 1.064 57 T CA -1.021 60.856 62.100 -0.371 0.000 1.011 57 T CB 2.723 71.330 68.868 -0.436 0.000 1.152 57 T HN 0.637 nan 8.240 nan 0.000 0.510 58 R N 0.340 120.110 120.500 -1.216 0.000 2.643 58 R HA 0.562 4.901 4.340 -0.003 0.000 0.269 58 R C -2.024 173.678 176.300 -0.997 0.000 1.037 58 R CA -0.738 54.771 56.100 -0.985 0.000 0.894 58 R CB 1.654 31.528 30.300 -0.710 0.000 1.238 58 R HN 0.758 nan 8.270 nan 0.000 0.459 59 Y N 0.453 120.654 120.300 -0.165 0.000 2.576 59 Y HA 0.348 4.896 4.550 -0.003 0.000 0.346 59 Y C 0.222 176.100 175.900 -0.036 0.000 1.018 59 Y CA -1.217 56.736 58.100 -0.244 0.000 1.050 59 Y CB 1.245 39.608 38.460 -0.160 0.000 1.280 59 Y HN 0.477 nan 8.280 nan 0.000 0.474 60 N N 2.731 121.457 118.700 0.043 0.000 2.468 60 N HA 0.090 4.828 4.740 -0.003 0.000 0.265 60 N C -2.006 173.616 175.510 0.186 0.000 1.199 60 N CA -1.373 51.838 53.050 0.269 0.000 0.928 60 N CB 1.226 39.838 38.487 0.208 0.000 1.059 60 N HN 0.339 nan 8.380 nan 0.000 0.467 61 P HA -0.133 nan 4.420 nan 0.000 0.221 61 P C 1.244 178.600 177.300 0.094 0.000 1.145 61 P CA 1.103 64.276 63.100 0.121 0.000 0.795 61 P CB 0.119 31.884 31.700 0.108 0.000 0.775 62 S N -0.774 114.992 115.700 0.109 0.000 2.419 62 S HA -0.136 4.332 4.470 -0.003 0.000 0.235 62 S C 1.637 176.277 174.600 0.068 0.000 1.019 62 S CA 1.120 59.375 58.200 0.091 0.000 0.982 62 S CB -1.471 61.801 63.200 0.120 0.000 0.789 62 S HN 0.164 nan 8.310 nan 0.000 0.490 63 L N 0.375 121.631 121.223 0.054 0.000 2.592 63 L HA 0.198 4.536 4.340 -0.003 0.000 0.227 63 L C 1.039 177.900 176.870 -0.016 0.000 1.127 63 L CA -0.212 54.635 54.840 0.012 0.000 0.884 63 L CB -0.434 41.608 42.059 -0.028 0.000 1.065 63 L HN 0.152 nan 8.230 nan 0.000 0.457 64 K N -0.630 119.774 120.400 0.008 0.000 1.867 64 K HA -0.303 4.015 4.320 -0.003 0.000 0.140 64 K C 0.883 177.465 176.600 -0.031 0.000 1.408 64 K CA 1.508 57.796 56.287 0.000 0.000 0.461 64 K CB -1.472 31.027 32.500 -0.002 0.000 0.594 64 K HN 0.070 nan 8.250 nan 0.000 0.888 65 S N 1.631 117.307 115.700 -0.040 0.000 2.614 65 S HA 0.120 4.589 4.470 -0.003 0.000 0.230 65 S C 1.274 175.809 174.600 -0.108 0.000 0.952 65 S CA -0.077 58.084 58.200 -0.064 0.000 0.949 65 S CB 0.012 63.191 63.200 -0.036 0.000 0.786 65 S HN 0.242 nan 8.310 nan 0.000 0.478 66 R N 0.535 120.963 120.500 -0.119 0.000 2.276 66 R HA 0.295 4.633 4.340 -0.003 0.000 0.196 66 R C 0.579 176.757 176.300 -0.203 0.000 0.961 66 R CA 0.371 56.393 56.100 -0.130 0.000 1.024 66 R CB 0.208 30.455 30.300 -0.089 0.000 0.940 66 R HN 0.367 nan 8.270 nan 0.000 0.480 67 I N 0.358 120.729 120.570 -0.332 0.000 2.412 67 I HA 0.210 4.378 4.170 -0.003 0.000 0.296 67 I C -0.936 174.775 176.117 -0.677 0.000 0.987 67 I CA -0.463 60.551 61.300 -0.477 0.000 1.180 67 I CB 1.824 39.502 38.000 -0.536 0.000 1.340 67 I HN -0.156 nan 8.210 nan 0.000 0.455 68 S N 7.542 122.996 115.700 -0.409 0.000 2.557 68 S HA 0.653 5.121 4.470 -0.003 0.000 0.291 68 S C -0.919 173.682 174.600 0.002 0.000 1.116 68 S CA -0.642 57.432 58.200 -0.211 0.000 0.992 68 S CB 1.070 64.219 63.200 -0.085 0.000 1.028 68 S HN 0.528 nan 8.310 nan 0.000 0.484 69 I N 4.192 124.929 120.570 0.278 0.000 2.404 69 I HA 0.493 4.661 4.170 -0.003 0.000 0.293 69 I C 0.321 176.640 176.117 0.336 0.000 0.992 69 I CA -0.388 61.129 61.300 0.362 0.000 1.149 69 I CB 2.281 40.580 38.000 0.498 0.000 1.315 69 I HN 0.793 nan 8.210 nan 0.000 0.446 70 T N 2.168 116.953 114.554 0.385 0.000 2.804 70 T HA 0.733 5.081 4.350 -0.003 0.000 0.290 70 T C -0.936 174.052 174.700 0.480 0.000 1.099 70 T CA -0.835 61.483 62.100 0.363 0.000 1.011 70 T CB 2.184 71.227 68.868 0.292 0.000 1.291 70 T HN 0.687 nan 8.240 nan 0.000 0.523 71 Q N -0.262 119.782 119.800 0.406 0.000 2.462 71 Q HA 0.593 4.931 4.340 -0.003 0.000 0.285 71 Q C -2.219 174.012 176.000 0.385 0.000 1.035 71 Q CA -0.893 55.134 55.803 0.374 0.000 0.799 71 Q CB 2.206 31.076 28.738 0.218 0.000 1.452 71 Q HN 0.570 nan 8.270 nan 0.000 0.404 72 D N 1.005 121.627 120.400 0.370 0.000 2.420 72 D HA 0.254 4.892 4.640 -0.003 0.000 0.255 72 D C 0.009 176.403 176.300 0.157 0.000 1.185 72 D CA -0.365 53.811 54.000 0.294 0.000 0.904 72 D CB 1.746 42.799 40.800 0.420 0.000 1.102 72 D HN 0.663 nan 8.370 nan 0.000 0.534 73 T N 0.930 115.551 114.554 0.111 0.000 2.720 73 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 73 T C 1.972 176.704 174.700 0.053 0.000 1.037 73 T CA 1.950 64.089 62.100 0.065 0.000 1.144 73 T CB -0.027 68.869 68.868 0.047 0.000 0.864 73 T HN 0.540 nan 8.240 nan 0.000 0.444 74 S N 1.611 117.348 115.700 0.063 0.000 2.400 74 S HA -0.118 4.351 4.470 -0.003 0.000 0.232 74 S C 1.712 176.343 174.600 0.052 0.000 1.025 74 S CA 1.007 59.237 58.200 0.050 0.000 0.993 74 S CB -0.336 62.894 63.200 0.050 0.000 0.808 74 S HN 0.532 nan 8.310 nan 0.000 0.478 75 K N 1.031 121.476 120.400 0.074 0.000 2.374 75 K HA 0.251 4.570 4.320 -0.003 0.000 0.196 75 K C 0.241 176.864 176.600 0.039 0.000 1.023 75 K CA 0.007 56.334 56.287 0.067 0.000 1.103 75 K CB -0.177 32.391 32.500 0.113 0.000 0.848 75 K HN 0.463 nan 8.250 nan 0.000 0.528 76 N N 2.218 120.937 118.700 0.032 0.000 2.727 76 N HA -0.210 4.529 4.740 -0.003 0.000 0.249 76 N C -1.229 174.280 175.510 -0.002 0.000 1.048 76 N CA 0.478 53.538 53.050 0.017 0.000 0.714 76 N CB -0.354 38.138 38.487 0.007 0.000 0.959 76 N HN 0.391 nan 8.380 nan 0.000 0.544 77 Q N 0.268 120.042 119.800 -0.043 0.000 2.375 77 Q HA 0.572 4.911 4.340 -0.003 0.000 0.271 77 Q C -0.694 175.084 176.000 -0.371 0.000 1.074 77 Q CA -0.789 54.864 55.803 -0.250 0.000 0.808 77 Q CB 1.394 29.921 28.738 -0.351 0.000 1.327 77 Q HN 0.309 nan 8.270 nan 0.000 0.441 78 F N -0.785 118.814 119.950 -0.585 0.000 2.618 78 F HA 0.860 5.385 4.527 -0.003 0.000 0.332 78 F C -1.357 174.157 175.800 -0.478 0.000 1.061 78 F CA -1.288 56.406 58.000 -0.511 0.000 0.974 78 F CB 1.058 39.999 39.000 -0.097 0.000 1.310 78 F HN 0.324 nan 8.300 nan 0.000 0.491 79 F N 1.535 121.749 119.950 0.441 0.000 2.578 79 F HA 0.632 5.157 4.527 -0.002 0.000 0.311 79 F C -1.098 174.792 175.800 0.149 0.000 1.094 79 F CA -0.983 57.156 58.000 0.232 0.000 0.923 79 F CB 2.089 41.146 39.000 0.095 0.000 1.230 79 F HN 0.607 nan 8.300 nan 0.000 0.450 80 L N 2.751 123.870 121.223 -0.174 0.000 2.322 80 L HA 0.618 4.956 4.340 -0.003 0.000 0.281 80 L C -0.864 175.791 176.870 -0.357 0.000 1.014 80 L CA -0.192 54.294 54.840 -0.590 0.000 0.815 80 L CB 1.632 42.733 42.059 -1.598 0.000 1.247 80 L HN 0.763 nan 8.230 nan 0.000 0.421 81 Q N 4.081 123.732 119.800 -0.248 0.000 2.394 81 Q HA 0.879 5.218 4.340 -0.003 0.000 0.273 81 Q C -1.744 174.117 176.000 -0.231 0.000 1.089 81 Q CA -0.697 54.975 55.803 -0.219 0.000 0.812 81 Q CB 2.366 31.016 28.738 -0.146 0.000 1.353 81 Q HN 0.775 nan 8.270 nan 0.000 0.438 82 V N -1.345 118.557 119.914 -0.019 0.000 3.121 82 V HA 0.700 4.818 4.120 -0.003 0.000 0.263 82 V C -0.992 175.114 176.094 0.019 0.000 1.795 82 V CA -0.286 62.016 62.300 0.002 0.000 0.979 82 V CB 1.051 32.872 31.823 -0.003 0.000 1.335 82 V HN 0.969 nan 8.190 nan 0.000 0.462 83 T N -2.211 112.367 114.554 0.040 0.000 2.831 83 T HA 0.589 4.938 4.350 -0.003 0.000 0.287 83 T C 1.216 175.957 174.700 0.068 0.000 1.070 83 T CA 0.176 62.302 62.100 0.044 0.000 1.010 83 T CB 1.357 70.246 68.868 0.034 0.000 1.264 83 T HN 2.160 nan 8.240 nan 0.000 0.532 84 T N -1.501 113.093 114.554 0.066 0.000 2.897 84 T HA -0.114 4.234 4.350 -0.003 0.000 0.271 84 T C 1.310 176.072 174.700 0.103 0.000 1.084 84 T CA 1.574 63.727 62.100 0.088 0.000 1.123 84 T CB -0.793 68.119 68.868 0.074 0.000 0.865 84 T HN 0.762 nan 8.240 nan 0.000 0.496 85 E N 1.059 121.308 120.200 0.082 0.000 2.409 85 E HA -0.082 4.267 4.350 -0.003 0.000 0.198 85 E C 1.251 177.966 176.600 0.192 0.000 1.024 85 E CA 0.831 57.279 56.400 0.079 0.000 0.861 85 E CB -0.046 29.666 29.700 0.020 0.000 0.788 85 E HN 0.623 nan 8.360 nan 0.000 0.521 86 D N 0.605 121.127 120.400 0.204 0.000 2.340 86 D HA -0.011 4.627 4.640 -0.003 0.000 0.220 86 D C 0.044 176.534 176.300 0.318 0.000 1.039 86 D CA 0.371 54.543 54.000 0.285 0.000 0.866 86 D CB 0.241 41.162 40.800 0.203 0.000 0.913 86 D HN -0.037 nan 8.370 nan 0.000 0.523 87 T N 1.491 116.203 114.554 0.264 0.000 2.867 87 T HA 0.409 4.757 4.350 -0.003 0.000 0.297 87 T C 0.216 175.066 174.700 0.251 0.000 0.989 87 T CA 0.070 62.316 62.100 0.243 0.000 1.159 87 T CB 0.922 69.910 68.868 0.201 0.000 0.928 87 T HN 0.147 nan 8.240 nan 0.000 0.538 88 A N 3.206 126.137 122.820 0.185 0.000 2.544 88 A HA 0.633 4.951 4.320 -0.003 0.000 0.291 88 A C -0.411 177.140 177.584 -0.056 0.000 1.055 88 A CA -0.984 51.016 52.037 -0.062 0.000 0.651 88 A CB 0.923 19.604 19.000 -0.531 0.000 1.296 88 A HN 0.549 nan 8.150 nan 0.000 0.431 89 T N 1.481 115.929 114.554 -0.176 0.000 2.771 89 T HA 0.556 4.905 4.350 -0.003 0.000 0.291 89 T C -1.224 173.243 174.700 -0.389 0.000 0.954 89 T CA 0.567 62.552 62.100 -0.191 0.000 1.045 89 T CB -0.134 68.617 68.868 -0.195 0.000 0.917 89 T HN 0.322 nan 8.240 nan 0.000 0.484 90 Y N 2.445 122.590 120.300 -0.259 0.000 2.328 90 Y HA 0.485 5.033 4.550 -0.003 0.000 0.337 90 Y C -0.347 175.478 175.900 -0.126 0.000 1.008 90 Y CA -0.859 57.185 58.100 -0.093 0.000 1.129 90 Y CB 0.851 39.299 38.460 -0.020 0.000 1.185 90 Y HN 0.570 nan 8.280 nan 0.000 0.476 91 Y N 1.733 122.230 120.300 0.329 0.000 2.446 91 Y HA 0.552 5.100 4.550 -0.002 0.000 0.345 91 Y C 0.063 175.966 175.900 0.004 0.000 0.984 91 Y CA -1.425 56.798 58.100 0.205 0.000 1.058 91 Y CB 1.379 39.978 38.460 0.232 0.000 1.220 91 Y HN 0.707 nan 8.280 nan 0.000 0.455 92 c N 0.720 119.233 118.600 -0.145 0.000 2.397 92 c HA 1.039 5.607 4.570 -0.003 0.000 0.343 92 c C -0.041 173.849 174.090 -0.333 0.000 1.188 92 c CA -0.752 55.227 56.329 -0.582 0.000 1.992 92 c CB 0.457 42.250 42.510 -1.196 0.000 2.358 92 c HN 1.046 nan 8.230 nan 0.000 0.518 93 A N 1.825 124.459 122.820 -0.309 0.000 2.606 93 A HA 0.846 5.165 4.320 -0.003 0.000 0.293 93 A C -1.041 176.459 177.584 -0.140 0.000 1.082 93 A CA -0.642 51.158 52.037 -0.394 0.000 0.685 93 A CB 1.266 19.680 19.000 -0.977 0.000 1.284 93 A HN 1.015 nan 8.150 nan 0.000 0.408 94 R N 1.209 121.639 120.500 -0.116 0.000 2.288 94 R HA 0.544 4.882 4.340 -0.003 0.000 0.326 94 R C -1.861 174.443 176.300 0.007 0.000 0.959 94 R CA -0.210 55.873 56.100 -0.028 0.000 0.834 94 R CB 0.547 30.802 30.300 -0.075 0.000 1.157 94 R HN 0.706 nan 8.270 nan 0.000 0.470 95 Y N 2.430 122.755 120.300 0.042 0.000 2.361 95 Y HA 0.153 4.702 4.550 -0.003 0.000 0.332 95 Y C 0.513 176.518 175.900 0.175 0.000 1.101 95 Y CA -0.210 57.942 58.100 0.087 0.000 1.137 95 Y CB 1.346 39.825 38.460 0.032 0.000 1.207 95 Y HN 0.689 nan 8.280 nan 0.000 0.463 96 D N 0.164 120.763 120.400 0.333 0.000 2.487 96 D HA 0.016 4.654 4.640 -0.003 0.000 0.262 96 D C 0.789 177.130 176.300 0.067 0.000 1.130 96 D CA -0.617 53.523 54.000 0.234 0.000 1.038 96 D CB -0.001 40.984 40.800 0.309 0.000 1.142 96 D HN 0.549 nan 8.370 nan 0.000 0.575 97 Y N -0.333 119.816 120.300 -0.252 0.000 2.241 97 Y HA -0.238 4.310 4.550 -0.003 0.000 0.286 97 Y C 0.898 176.589 175.900 -0.348 0.000 1.166 97 Y CA 1.669 59.520 58.100 -0.415 0.000 1.203 97 Y CB -0.228 37.794 38.460 -0.730 0.000 0.977 97 Y HN 0.389 nan 8.280 nan 0.000 0.529 98 Y N -0.395 120.072 120.300 0.279 0.000 2.457 98 Y HA 0.385 4.934 4.550 -0.002 0.000 0.263 98 Y C 1.342 177.324 175.900 0.137 0.000 1.164 98 Y CA -0.143 58.087 58.100 0.218 0.000 1.274 98 Y CB 0.105 38.669 38.460 0.174 0.000 1.097 98 Y HN 0.089 nan 8.280 nan 0.000 0.523 99 G N 0.334 109.288 108.800 0.257 0.000 2.756 99 G HA2 0.059 4.017 3.960 -0.003 0.000 0.272 99 G HA3 0.059 4.017 3.960 -0.003 0.000 0.272 99 G C 0.294 175.341 174.900 0.245 0.000 1.128 99 G CA -0.154 45.136 45.100 0.316 0.000 1.145 99 G HN 0.731 nan 8.290 nan 0.000 0.545 100 G N 0.101 108.681 108.800 -0.367 0.000 3.234 100 G HA2 0.662 4.620 3.960 -0.003 0.000 0.159 100 G HA3 0.662 4.620 3.960 -0.003 0.000 0.159 100 G C 0.415 174.896 174.900 -0.699 0.000 1.175 100 G CA 0.403 45.066 45.100 -0.728 0.000 0.900 100 G HN 0.643 nan 8.290 nan 0.000 0.621 101 D N -1.072 118.722 120.400 -1.009 0.000 2.395 101 D HA 0.143 4.782 4.640 -0.003 0.000 0.226 101 D C -0.666 175.578 176.300 -0.093 0.000 1.146 101 D CA -0.178 53.584 54.000 -0.398 0.000 0.830 101 D CB -0.075 40.603 40.800 -0.203 0.000 0.958 101 D HN 0.187 nan 8.370 nan 0.000 0.501 102 Y N 0.533 120.859 120.300 0.043 0.000 2.812 102 Y HA 0.399 4.948 4.550 -0.002 0.000 0.354 102 Y C -0.741 175.214 175.900 0.093 0.000 1.276 102 Y CA -1.946 56.163 58.100 0.014 0.000 1.639 102 Y CB -0.829 37.561 38.460 -0.118 0.000 1.741 102 Y HN 0.007 nan 8.280 nan 0.000 0.479 103 W N 0.117 121.427 121.300 0.017 0.000 2.666 103 W HA 0.695 5.354 4.660 -0.003 0.000 0.334 103 W C 0.668 177.225 176.519 0.064 0.000 1.051 103 W CA -1.373 55.980 57.345 0.014 0.000 1.224 103 W CB 1.607 31.028 29.460 -0.066 0.000 1.405 103 W HN 0.433 nan 8.180 nan 0.000 0.513 104 G N 0.885 109.863 108.800 0.297 0.000 2.684 104 G HA2 0.062 4.021 3.960 -0.003 0.000 0.255 104 G HA3 0.062 4.021 3.960 -0.003 0.000 0.255 104 G C 0.405 175.517 174.900 0.355 0.000 1.219 104 G CA -0.370 44.873 45.100 0.238 0.000 0.901 104 G HN 0.602 nan 8.290 nan 0.000 0.548 105 Q N -0.233 119.706 119.800 0.232 0.000 2.369 105 Q HA 0.172 4.511 4.340 -0.003 0.000 0.206 105 Q C 1.242 177.386 176.000 0.241 0.000 0.963 105 Q CA 0.742 56.681 55.803 0.226 0.000 0.894 105 Q CB 0.110 28.916 28.738 0.114 0.000 0.965 105 Q HN 1.028 nan 8.270 nan 0.000 0.475 106 G N 0.858 109.739 108.800 0.134 0.000 2.785 106 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 106 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 106 G C -0.794 174.023 174.900 -0.138 0.000 1.155 106 G CA -0.207 44.730 45.100 -0.272 0.000 0.760 106 G HN 0.054 nan 8.290 nan 0.000 0.624 107 T N 0.271 114.746 114.554 -0.130 0.000 2.879 107 T HA 0.661 5.010 4.350 -0.003 0.000 0.290 107 T C 0.415 175.103 174.700 -0.020 0.000 0.993 107 T CA 0.586 62.658 62.100 -0.047 0.000 0.975 107 T CB 1.359 70.224 68.868 -0.005 0.000 0.981 107 T HN 1.653 nan 8.240 nan 0.000 0.439 108 S N 3.374 119.057 115.700 -0.030 0.000 2.528 108 S HA 0.557 5.025 4.470 -0.003 0.000 0.277 108 S C -0.460 174.148 174.600 0.015 0.000 1.297 108 S CA -0.419 57.782 58.200 0.002 0.000 1.052 108 S CB 0.071 63.251 63.200 -0.034 0.000 0.917 108 S HN 0.578 nan 8.310 nan 0.000 0.492 109 V N 5.241 125.208 119.914 0.088 0.000 2.483 109 V HA 0.411 4.529 4.120 -0.003 0.000 0.297 109 V C 0.013 176.148 176.094 0.068 0.000 1.027 109 V CA -0.749 61.561 62.300 0.017 0.000 0.855 109 V CB 1.965 33.726 31.823 -0.103 0.000 0.995 109 V HN 0.924 nan 8.190 nan 0.000 0.424 110 T N 4.285 118.850 114.554 0.018 0.000 2.795 110 T HA 0.550 4.898 4.350 -0.003 0.000 0.282 110 T C -0.279 174.470 174.700 0.082 0.000 0.980 110 T CA -0.332 61.804 62.100 0.061 0.000 1.012 110 T CB 1.617 70.479 68.868 -0.010 0.000 0.936 110 T HN 0.354 nan 8.240 nan 0.000 0.457 111 V N 3.284 123.271 119.914 0.122 0.000 2.347 111 V HA 0.745 4.863 4.120 -0.003 0.000 0.280 111 V C 0.064 176.247 176.094 0.149 0.000 1.021 111 V CA -0.327 62.038 62.300 0.109 0.000 0.847 111 V CB 1.174 33.051 31.823 0.090 0.000 0.990 111 V HN 0.938 nan 8.190 nan 0.000 0.444 112 S N 2.874 118.672 115.700 0.163 0.000 2.552 112 S HA 0.347 4.815 4.470 -0.003 0.000 0.272 112 S C 0.532 175.211 174.600 0.132 0.000 1.150 112 S CA -0.248 58.061 58.200 0.182 0.000 0.849 112 S CB 2.232 65.657 63.200 0.375 0.000 1.113 112 S HN 0.546 nan 8.310 nan 0.000 0.458 113 S N 1.490 117.228 115.700 0.063 0.000 2.558 113 S HA 0.338 4.807 4.470 -0.003 0.000 0.217 113 S C 0.874 175.477 174.600 0.004 0.000 0.975 113 S CA 0.407 58.626 58.200 0.031 0.000 0.912 113 S CB -0.175 63.027 63.200 0.003 0.000 0.776 113 S HN 0.926 nan 8.310 nan 0.000 0.526 114 A N 1.949 124.737 122.820 -0.054 0.000 2.386 114 A HA 0.331 4.650 4.320 -0.003 0.000 0.248 114 A C 0.261 177.826 177.584 -0.032 0.000 1.082 114 A CA -0.137 51.766 52.037 -0.223 0.000 0.789 114 A CB 0.272 18.824 19.000 -0.746 0.000 1.025 114 A HN 0.316 nan 8.150 nan 0.000 0.490 115 K N 1.016 121.394 120.400 -0.036 0.000 2.218 115 K HA 0.286 4.604 4.320 -0.003 0.000 0.276 115 K C -0.198 176.566 176.600 0.274 0.000 1.022 115 K CA -0.112 56.238 56.287 0.105 0.000 0.946 115 K CB 0.749 33.280 32.500 0.051 0.000 1.000 115 K HN 0.712 nan 8.250 nan 0.000 0.468 116 T N 2.555 117.284 114.554 0.292 0.000 2.871 116 T HA 0.027 4.376 4.350 -0.003 0.000 0.296 116 T C -0.097 174.766 174.700 0.272 0.000 0.998 116 T CA 0.354 62.648 62.100 0.323 0.000 1.162 116 T CB 0.181 69.166 68.868 0.195 0.000 0.947 116 T HN 0.454 nan 8.240 nan 0.000 0.536 117 T N 6.462 121.220 114.554 0.339 0.000 2.928 117 T HA 0.453 4.801 4.350 -0.003 0.000 0.296 117 T C -2.637 172.188 174.700 0.209 0.000 1.000 117 T CA -1.208 61.030 62.100 0.230 0.000 0.989 117 T CB 2.079 71.059 68.868 0.188 0.000 1.005 117 T HN 0.312 nan 8.240 nan 0.000 0.442 118 P HA 0.361 nan 4.420 nan 0.000 0.277 118 P C -2.769 174.522 177.300 -0.015 0.000 1.240 118 P CA -1.850 61.291 63.100 0.069 0.000 0.798 118 P CB -0.056 31.698 31.700 0.091 0.000 0.979 119 P HA 0.121 nan 4.420 nan 0.000 0.274 119 P C -0.402 176.835 177.300 -0.103 0.000 1.231 119 P CA -0.053 63.012 63.100 -0.057 0.000 0.790 119 P CB 0.468 32.062 31.700 -0.178 0.000 0.951 120 S N 0.619 116.236 115.700 -0.139 0.000 2.513 120 S HA 0.338 4.806 4.470 -0.003 0.000 0.276 120 S C 0.046 174.310 174.600 -0.559 0.000 1.254 120 S CA -0.543 57.445 58.200 -0.354 0.000 1.053 120 S CB 0.502 63.476 63.200 -0.377 0.000 0.958 120 S HN 0.204 nan 8.310 nan 0.000 0.491 121 V N 4.538 124.114 119.914 -0.563 0.000 2.409 121 V HA 0.412 4.530 4.120 -0.003 0.000 0.291 121 V C -1.355 174.485 176.094 -0.423 0.000 1.020 121 V CA -0.675 61.378 62.300 -0.412 0.000 0.848 121 V CB 0.524 32.211 31.823 -0.226 0.000 0.990 121 V HN 0.770 nan 8.190 nan 0.000 0.430 122 Y N 6.091 126.407 120.300 0.025 0.000 2.393 122 Y HA 0.574 5.122 4.550 -0.003 0.000 0.341 122 Y C -2.191 173.740 175.900 0.052 0.000 0.988 122 Y CA -3.298 54.825 58.100 0.038 0.000 1.078 122 Y CB 1.828 40.314 38.460 0.043 0.000 1.203 122 Y HN 0.407 nan 8.280 nan 0.000 0.453 123 P HA 0.229 nan 4.420 nan 0.000 0.279 123 P C -0.946 176.454 177.300 0.166 0.000 1.239 123 P CA -0.143 63.063 63.100 0.178 0.000 0.789 123 P CB 1.404 33.203 31.700 0.164 0.000 0.933 124 L N 2.396 123.709 121.223 0.150 0.000 2.301 124 L HA 0.596 4.935 4.340 -0.003 0.000 0.278 124 L C 0.399 177.297 176.870 0.046 0.000 1.022 124 L CA -0.665 54.235 54.840 0.101 0.000 0.854 124 L CB 1.231 43.352 42.059 0.102 0.000 1.226 124 L HN 0.375 nan 8.230 nan 0.000 0.429 125 A N 4.936 127.791 122.820 0.059 0.000 2.337 125 A HA 0.893 5.212 4.320 -0.003 0.000 0.329 125 A C -2.426 175.193 177.584 0.058 0.000 1.146 125 A CA -1.523 50.545 52.037 0.052 0.000 0.800 125 A CB 0.706 19.820 19.000 0.190 0.000 1.220 125 A HN 0.400 nan 8.150 nan 0.000 0.472 126 P HA 0.112 nan 4.420 nan 0.000 0.266 126 P C 1.219 178.575 177.300 0.093 0.000 1.195 126 P CA 0.600 63.737 63.100 0.061 0.000 0.768 126 P CB 0.596 32.346 31.700 0.084 0.000 0.838 127 G N 2.685 111.521 108.800 0.061 0.000 2.639 127 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.216 127 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.216 127 G C 0.686 175.624 174.900 0.063 0.000 1.267 127 G CA 1.799 46.932 45.100 0.054 0.000 0.801 127 G HN 0.677 nan 8.290 nan 0.000 0.592 128 T N -2.247 112.342 114.554 0.058 0.000 2.628 128 T HA 0.707 5.055 4.350 -0.003 0.000 0.223 128 T C 0.224 174.968 174.700 0.073 0.000 0.959 128 T CA 0.190 62.325 62.100 0.058 0.000 1.113 128 T CB 0.944 69.835 68.868 0.039 0.000 2.140 128 T HN 0.732 nan 8.240 nan 0.000 0.516 129 A N -0.065 122.789 122.820 0.058 0.000 2.299 129 A HA 0.954 5.272 4.320 -0.003 0.000 0.332 129 A C -0.068 177.546 177.584 0.049 0.000 1.131 129 A CA -0.371 51.704 52.037 0.062 0.000 0.844 129 A CB 0.728 19.756 19.000 0.048 0.000 1.251 129 A HN 1.518 nan 8.150 nan 0.000 0.486 134 K N 0.492 120.911 120.400 0.032 0.000 2.731 134 K HA 0.332 4.651 4.320 -0.003 0.000 0.284 134 K C 1.112 177.729 176.600 0.028 0.000 1.027 134 K CA 0.237 56.546 56.287 0.038 0.000 1.040 134 K CB 0.484 33.008 32.500 0.040 0.000 1.334 134 K HN 0.792 nan 8.250 nan 0.000 0.498 135 S N -1.120 114.597 115.700 0.028 0.000 3.319 135 S HA -0.206 4.262 4.470 -0.003 0.000 0.319 135 S C 0.539 175.150 174.600 0.019 0.000 1.236 135 S CA 1.504 59.717 58.200 0.021 0.000 0.964 135 S CB -0.720 62.489 63.200 0.016 0.000 1.040 135 S HN 0.643 nan 8.310 nan 0.000 0.620 136 S N -1.030 114.684 115.700 0.022 0.000 4.333 136 S HA 0.842 5.310 4.470 -0.003 0.000 0.203 136 S C -0.306 174.305 174.600 0.019 0.000 1.107 136 S CA -0.125 58.085 58.200 0.017 0.000 1.753 136 S CB 0.500 63.709 63.200 0.015 0.000 1.009 136 S HN 0.501 nan 8.310 nan 0.000 0.779 137 M N 1.328 120.937 119.600 0.015 0.000 2.644 137 M HA 0.656 5.134 4.480 -0.003 0.000 0.304 137 M C -1.478 174.827 176.300 0.007 0.000 1.215 137 M CA -0.724 54.580 55.300 0.007 0.000 0.871 137 M CB 2.212 34.806 32.600 -0.010 0.000 1.740 137 M HN 0.341 nan 8.290 nan 0.000 0.464 138 V N 0.604 120.511 119.914 -0.012 0.000 2.789 138 V HA 0.648 4.766 4.120 -0.003 0.000 0.311 138 V C -1.100 174.917 176.094 -0.128 0.000 1.073 138 V CA -0.108 62.171 62.300 -0.036 0.000 0.921 138 V CB 2.495 34.336 31.823 0.031 0.000 1.009 138 V HN 0.901 nan 8.190 nan 0.000 0.426 139 T N 7.815 122.285 114.554 -0.140 0.000 2.771 139 T HA 0.675 5.024 4.350 -0.003 0.000 0.281 139 T C -0.426 174.118 174.700 -0.259 0.000 0.982 139 T CA -0.164 61.827 62.100 -0.182 0.000 0.978 139 T CB 0.929 69.743 68.868 -0.089 0.000 0.930 139 T HN 0.557 nan 8.240 nan 0.000 0.447 140 L N 1.656 122.661 121.223 -0.363 0.000 2.271 140 L HA 0.992 5.331 4.340 -0.003 0.000 0.265 140 L C 0.627 177.367 176.870 -0.218 0.000 1.013 140 L CA -1.032 53.583 54.840 -0.375 0.000 0.820 140 L CB 2.063 43.771 42.059 -0.586 0.000 1.352 140 L HN 0.799 nan 8.230 nan 0.000 0.443 141 G N -0.884 107.925 108.800 0.015 0.000 2.600 141 G HA2 0.566 4.525 3.960 -0.003 0.000 0.293 141 G HA3 0.566 4.525 3.960 -0.003 0.000 0.293 141 G C -1.854 173.318 174.900 0.453 0.000 1.408 141 G CA -0.412 44.858 45.100 0.283 0.000 0.782 141 G HN 0.911 nan 8.290 nan 0.000 0.482 142 c N -0.849 118.003 118.600 0.421 0.000 2.783 142 c HA 0.839 5.407 4.570 -0.003 0.000 0.312 142 c C -0.837 173.359 174.090 0.178 0.000 1.182 142 c CA -1.112 55.347 56.329 0.217 0.000 1.432 142 c CB 0.596 43.129 42.510 0.039 0.000 1.933 142 c HN 0.989 nan 8.230 nan 0.000 0.473 143 L N 3.829 125.151 121.223 0.164 0.000 2.272 143 L HA 0.759 5.097 4.340 -0.003 0.000 0.289 143 L C -0.526 176.407 176.870 0.105 0.000 1.032 143 L CA -0.169 54.776 54.840 0.174 0.000 0.810 143 L CB 1.467 43.672 42.059 0.242 0.000 1.205 143 L HN 0.731 nan 8.230 nan 0.000 0.422 144 V N 5.828 125.806 119.914 0.106 0.000 2.293 144 V HA 0.443 4.561 4.120 -0.003 0.000 0.275 144 V C -0.085 176.123 176.094 0.190 0.000 1.021 144 V CA -0.627 61.709 62.300 0.060 0.000 0.815 144 V CB 0.828 32.660 31.823 0.016 0.000 1.025 144 V HN 0.757 nan 8.190 nan 0.000 0.448 145 K N 3.115 123.590 120.400 0.124 0.000 2.270 145 K HA 0.647 4.965 4.320 -0.003 0.000 0.255 145 K C 0.635 177.327 176.600 0.153 0.000 0.936 145 K CA 0.150 56.540 56.287 0.170 0.000 0.809 145 K CB 1.678 34.309 32.500 0.218 0.000 1.131 145 K HN 0.869 nan 8.250 nan 0.000 0.427 146 G N 3.299 112.168 108.800 0.115 0.000 2.248 146 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.263 146 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.263 146 G C -0.791 174.173 174.900 0.106 0.000 1.082 146 G CA 0.721 45.861 45.100 0.067 0.000 0.863 146 G HN 0.647 nan 8.290 nan 0.000 0.495 147 Y N -1.979 118.349 120.300 0.046 0.000 2.567 147 Y HA 0.893 5.441 4.550 -0.003 0.000 0.333 147 Y C -0.464 175.593 175.900 0.262 0.000 1.106 147 Y CA -3.133 54.956 58.100 -0.019 0.000 1.157 147 Y CB 1.497 39.741 38.460 -0.360 0.000 1.277 147 Y HN 0.461 nan 8.280 nan 0.000 0.490 148 F N 3.149 123.237 119.950 0.229 0.000 2.635 148 F HA 0.619 5.145 4.527 -0.003 0.000 0.314 148 F C -3.067 172.995 175.800 0.437 0.000 1.119 148 F CA -2.207 55.985 58.000 0.321 0.000 1.000 148 F CB 2.308 41.412 39.000 0.173 0.000 1.278 148 F HN 0.448 nan 8.300 nan 0.000 0.446 149 P HA 0.246 nan 4.420 nan 0.000 0.301 149 P C -0.939 176.324 177.300 -0.063 0.000 1.309 149 P CA -0.320 62.330 63.100 -0.749 0.000 0.782 149 P CB 1.170 32.425 31.700 -0.741 0.000 1.282 150 E N 0.331 120.345 120.200 -0.311 0.000 2.408 150 E HA 0.176 4.524 4.350 -0.003 0.000 0.259 150 E C -1.755 174.789 176.600 -0.094 0.000 1.110 150 E CA -0.810 55.477 56.400 -0.189 0.000 0.929 150 E CB -0.298 29.163 29.700 -0.399 0.000 0.971 150 E HN 0.424 nan 8.360 nan 0.000 0.438 151 P HA 0.277 nan 4.420 nan 0.000 0.288 151 P C -0.733 176.557 177.300 -0.016 0.000 1.297 151 P CA -0.571 62.511 63.100 -0.029 0.000 0.864 151 P CB 1.197 32.866 31.700 -0.051 0.000 1.237 152 V N -3.190 116.650 119.914 -0.124 0.000 2.881 152 V HA 0.864 4.983 4.120 -0.003 0.000 0.316 152 V C -0.173 175.845 176.094 -0.128 0.000 1.070 152 V CA -0.724 61.457 62.300 -0.200 0.000 0.976 152 V CB 1.112 32.648 31.823 -0.477 0.000 1.038 152 V HN 0.760 nan 8.190 nan 0.000 0.446 153 T N 0.042 114.523 114.554 -0.121 0.000 2.807 153 T HA 0.834 5.182 4.350 -0.003 0.000 0.279 153 T C -0.438 174.187 174.700 -0.124 0.000 0.993 153 T CA -0.580 61.462 62.100 -0.096 0.000 0.970 153 T CB 1.402 70.225 68.868 -0.076 0.000 0.950 153 T HN 0.792 nan 8.240 nan 0.000 0.441 163 S N -0.645 115.074 115.700 0.032 0.000 3.476 163 S HA -0.148 4.321 4.470 -0.003 0.000 0.309 163 S C 1.244 175.855 174.600 0.018 0.000 1.222 163 S CA 1.775 59.979 58.200 0.008 0.000 0.922 163 S CB -1.466 61.739 63.200 0.008 0.000 1.023 163 S HN 1.151 nan 8.310 nan 0.000 0.591 164 G N -0.706 108.119 108.800 0.041 0.000 2.195 164 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.224 164 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.224 164 G C 0.768 175.698 174.900 0.050 0.000 0.990 164 G CA 0.598 45.724 45.100 0.043 0.000 0.639 164 G HN 0.838 nan 8.290 nan 0.000 0.514 165 S N -0.782 114.952 115.700 0.056 0.000 2.423 165 S HA 0.158 4.627 4.470 -0.003 0.000 0.231 165 S C 0.770 175.402 174.600 0.053 0.000 1.014 165 S CA 0.826 59.055 58.200 0.048 0.000 0.965 165 S CB 0.061 63.290 63.200 0.049 0.000 0.785 165 S HN 0.395 nan 8.310 nan 0.000 0.495 166 L N 2.299 123.571 121.223 0.083 0.000 2.272 166 L HA 0.376 4.714 4.340 -0.003 0.000 0.284 166 L C 0.816 177.725 176.870 0.064 0.000 1.045 166 L CA -0.127 54.753 54.840 0.067 0.000 0.842 166 L CB 0.700 42.821 42.059 0.104 0.000 1.224 166 L HN 0.101 nan 8.230 nan 0.000 0.430 167 S N 0.118 115.828 115.700 0.016 0.000 2.575 167 S HA 0.188 4.657 4.470 -0.003 0.000 0.230 167 S C 0.880 175.452 174.600 -0.047 0.000 1.062 167 S CA -0.016 58.187 58.200 0.006 0.000 0.913 167 S CB 0.080 63.284 63.200 0.006 0.000 0.837 167 S HN 0.475 nan 8.310 nan 0.000 0.487 168 S N 1.127 116.791 115.700 -0.060 0.000 2.580 168 S HA 0.558 5.027 4.470 -0.003 0.000 0.274 168 S C 0.824 175.338 174.600 -0.144 0.000 1.329 168 S CA 0.613 58.759 58.200 -0.090 0.000 1.036 168 S CB -0.140 63.021 63.200 -0.065 0.000 0.919 168 S HN 1.586 nan 8.310 nan 0.000 0.515 172 H N 1.861 120.856 119.070 -0.125 0.000 2.800 172 H HA 0.518 5.072 4.556 -0.003 0.000 0.322 172 H C -0.690 174.431 175.328 -0.345 0.000 0.979 172 H CA -0.363 55.496 56.048 -0.314 0.000 1.277 172 H CB 2.227 31.710 29.762 -0.465 0.000 1.484 172 H HN 0.586 nan 8.280 nan 0.000 0.512 173 T N 5.058 119.500 114.554 -0.186 0.000 2.756 173 T HA 0.304 4.653 4.350 -0.003 0.000 0.290 173 T C 0.263 174.855 174.700 -0.180 0.000 0.985 173 T CA -0.463 61.597 62.100 -0.068 0.000 0.955 173 T CB 0.098 68.992 68.868 0.043 0.000 0.930 173 T HN 0.175 nan 8.240 nan 0.000 0.451 174 F N 3.552 123.577 119.950 0.126 0.000 2.371 174 F HA 0.411 4.937 4.527 -0.003 0.000 0.329 174 F C -1.648 174.210 175.800 0.097 0.000 1.107 174 F CA -2.441 55.620 58.000 0.101 0.000 1.137 174 F CB 0.076 39.129 39.000 0.089 0.000 1.214 174 F HN 0.335 nan 8.300 nan 0.000 0.536 175 P HA 0.118 nan 4.420 nan 0.000 0.266 175 P C -0.873 176.557 177.300 0.216 0.000 1.195 175 P CA -0.207 63.006 63.100 0.189 0.000 0.768 175 P CB 0.401 32.197 31.700 0.160 0.000 0.838 176 A N 2.696 125.637 122.820 0.201 0.000 2.425 176 A HA 0.439 4.757 4.320 -0.003 0.000 0.242 176 A C 0.133 177.867 177.584 0.250 0.000 1.077 176 A CA -0.236 51.948 52.037 0.245 0.000 0.781 176 A CB -0.064 19.085 19.000 0.248 0.000 1.020 176 A HN 0.471 nan 8.150 nan 0.000 0.494 177 V N 0.586 120.630 119.914 0.218 0.000 2.513 177 V HA 0.742 4.861 4.120 -0.003 0.000 0.299 177 V C -0.495 175.643 176.094 0.073 0.000 1.035 177 V CA -0.946 61.441 62.300 0.145 0.000 0.889 177 V CB 1.169 33.039 31.823 0.078 0.000 0.988 177 V HN 0.918 nan 8.190 nan 0.000 0.440 178 L N 3.738 124.939 121.223 -0.037 0.000 2.295 178 L HA 0.734 5.072 4.340 -0.003 0.000 0.285 178 L C -0.347 176.401 176.870 -0.203 0.000 1.035 178 L CA 0.205 54.848 54.840 -0.329 0.000 0.806 178 L CB 1.356 43.145 42.059 -0.450 0.000 1.214 178 L HN 1.035 nan 8.230 nan 0.000 0.426 179 Q N 3.577 123.241 119.800 -0.227 0.000 2.281 179 Q HA 0.570 4.908 4.340 -0.003 0.000 0.263 179 Q C -0.819 175.082 176.000 -0.164 0.000 0.989 179 Q CA -0.353 55.360 55.803 -0.149 0.000 0.852 179 Q CB 1.668 30.352 28.738 -0.090 0.000 1.337 179 Q HN 0.983 nan 8.270 nan 0.000 0.418 184 L N 0.579 121.620 121.223 -0.303 0.000 2.401 184 L HA 0.503 4.842 4.340 -0.003 0.000 0.266 184 L C -0.899 175.757 176.870 -0.356 0.000 0.991 184 L CA -0.937 53.779 54.840 -0.207 0.000 0.818 184 L CB 1.889 43.881 42.059 -0.111 0.000 1.321 184 L HN -0.186 nan 8.230 nan 0.000 0.413 185 Y N 0.199 120.295 120.300 -0.340 0.000 2.419 185 Y HA 0.579 5.127 4.550 -0.003 0.000 0.328 185 Y C 0.340 175.970 175.900 -0.451 0.000 1.162 185 Y CA -0.364 57.436 58.100 -0.501 0.000 1.174 185 Y CB 2.181 40.081 38.460 -0.934 0.000 1.228 185 Y HN 0.374 nan 8.280 nan 0.000 0.473 186 T N 4.324 118.889 114.554 0.019 0.000 2.916 186 T HA 0.652 5.000 4.350 -0.003 0.000 0.298 186 T C -1.528 173.309 174.700 0.228 0.000 1.031 186 T CA -0.664 61.522 62.100 0.142 0.000 0.993 186 T CB 1.160 70.086 68.868 0.097 0.000 1.045 186 T HN 0.471 nan 8.240 nan 0.000 0.454 187 L N 0.207 121.607 121.223 0.296 0.000 2.409 187 L HA 1.019 5.358 4.340 -0.003 0.000 0.255 187 L C -0.563 176.444 176.870 0.229 0.000 1.027 187 L CA -0.632 54.366 54.840 0.263 0.000 0.834 187 L CB 1.597 43.833 42.059 0.295 0.000 1.426 187 L HN 0.595 nan 8.230 nan 0.000 0.411 188 T N -0.236 114.475 114.554 0.262 0.000 2.906 188 T HA 0.809 5.157 4.350 -0.003 0.000 0.295 188 T C -1.191 173.761 174.700 0.421 0.000 1.075 188 T CA -0.114 62.150 62.100 0.274 0.000 1.005 188 T CB 1.450 70.432 68.868 0.190 0.000 1.136 188 T HN 1.069 nan 8.240 nan 0.000 0.498 189 S N 1.346 117.289 115.700 0.405 0.000 2.571 189 S HA 0.681 5.149 4.470 -0.003 0.000 0.284 189 S C -0.770 174.140 174.600 0.518 0.000 1.128 189 S CA -0.571 57.916 58.200 0.478 0.000 0.970 189 S CB 1.068 64.537 63.200 0.448 0.000 1.039 189 S HN 1.032 nan 8.310 nan 0.000 0.485 190 S N 2.913 118.849 115.700 0.393 0.000 2.578 190 S HA 0.860 5.328 4.470 -0.003 0.000 0.301 190 S C -0.736 173.739 174.600 -0.209 0.000 1.091 190 S CA -0.707 57.581 58.200 0.146 0.000 1.032 190 S CB 1.610 64.948 63.200 0.230 0.000 1.064 190 S HN 0.928 nan 8.310 nan 0.000 0.508 191 V N 1.617 121.191 119.914 -0.567 0.000 2.760 191 V HA 0.707 4.825 4.120 -0.003 0.000 0.309 191 V C -1.016 174.796 176.094 -0.471 0.000 1.077 191 V CA -0.182 61.672 62.300 -0.743 0.000 0.910 191 V CB 2.351 33.260 31.823 -1.524 0.000 1.008 191 V HN 1.138 nan 8.190 nan 0.000 0.424 192 T N 5.985 120.346 114.554 -0.321 0.000 2.792 192 T HA 0.685 5.034 4.350 -0.003 0.000 0.280 192 T C -0.548 174.044 174.700 -0.181 0.000 0.990 192 T CA -0.290 61.684 62.100 -0.210 0.000 0.960 192 T CB 1.289 70.087 68.868 -0.117 0.000 0.939 192 T HN 1.072 nan 8.240 nan 0.000 0.439 193 V N 1.612 121.438 119.914 -0.147 0.000 3.102 193 V HA 0.817 4.935 4.120 -0.003 0.000 0.312 193 V C -3.109 172.969 176.094 -0.027 0.000 1.135 193 V CA -3.424 58.825 62.300 -0.085 0.000 1.022 193 V CB 1.719 33.497 31.823 -0.075 0.000 1.056 193 V HN 0.464 nan 8.190 nan 0.000 0.436 194 P HA 0.208 nan 4.420 nan 0.000 0.268 194 P C 0.856 178.192 177.300 0.059 0.000 1.205 194 P CA 0.286 63.400 63.100 0.022 0.000 0.771 194 P CB 0.833 32.545 31.700 0.021 0.000 0.858 195 S N 0.368 116.107 115.700 0.065 0.000 2.507 195 S HA -0.074 4.395 4.470 -0.003 0.000 0.235 195 S C 1.006 175.664 174.600 0.096 0.000 0.988 195 S CA 0.359 58.623 58.200 0.106 0.000 0.944 195 S CB -0.956 62.299 63.200 0.091 0.000 0.762 195 S HN 0.612 nan 8.310 nan 0.000 0.526 203 S N 0.975 116.550 115.700 -0.208 0.000 2.368 203 S HA -0.167 4.301 4.470 -0.003 0.000 0.226 203 S C 0.902 175.474 174.600 -0.045 0.000 1.044 203 S CA 1.287 59.429 58.200 -0.096 0.000 1.062 203 S CB -0.348 62.828 63.200 -0.040 0.000 0.931 203 S HN 0.544 nan 8.310 nan 0.000 0.440 204 Q N 1.348 121.156 119.800 0.013 0.000 2.274 204 Q HA 0.469 4.807 4.340 -0.003 0.000 0.260 204 Q C -0.220 175.864 176.000 0.140 0.000 0.974 204 Q CA -0.541 55.301 55.803 0.065 0.000 0.876 204 Q CB 1.400 30.186 28.738 0.079 0.000 1.297 204 Q HN 0.418 nan 8.270 nan 0.000 0.446 205 T N -1.598 113.039 114.554 0.138 0.000 2.899 205 T HA 0.454 4.803 4.350 -0.003 0.000 0.295 205 T C -0.080 174.778 174.700 0.263 0.000 1.033 205 T CA -0.573 61.651 62.100 0.208 0.000 1.084 205 T CB 0.678 69.632 68.868 0.142 0.000 0.979 205 T HN 0.297 nan 8.240 nan 0.000 0.532 206 V N 2.812 122.932 119.914 0.343 0.000 2.525 206 V HA 0.565 4.683 4.120 -0.003 0.000 0.299 206 V C -0.104 176.182 176.094 0.321 0.000 1.034 206 V CA -0.718 61.763 62.300 0.303 0.000 0.863 206 V CB 2.094 34.033 31.823 0.193 0.000 0.999 206 V HN 1.191 nan 8.190 nan 0.000 0.423 207 T N 3.485 118.218 114.554 0.299 0.000 2.881 207 T HA 0.385 4.733 4.350 -0.003 0.000 0.290 207 T C -0.386 174.313 174.700 -0.002 0.000 1.000 207 T CA -0.396 61.798 62.100 0.157 0.000 0.978 207 T CB 1.382 70.299 68.868 0.083 0.000 0.997 207 T HN 0.969 nan 8.240 nan 0.000 0.443 208 c N 3.733 122.124 118.600 -0.348 0.000 2.365 208 c HA 0.744 5.313 4.570 -0.003 0.000 0.351 208 c C -0.211 173.598 174.090 -0.468 0.000 1.240 208 c CA -0.869 54.922 56.329 -0.896 0.000 2.062 208 c CB -0.879 40.620 42.510 -1.686 0.000 2.387 208 c HN 0.927 nan 8.230 nan 0.000 0.537 209 N N 2.381 120.819 118.700 -0.436 0.000 2.417 209 N HA 0.619 5.358 4.740 -0.003 0.000 0.274 209 N C -1.363 173.990 175.510 -0.260 0.000 0.987 209 N CA -0.576 52.319 53.050 -0.258 0.000 0.912 209 N CB 1.954 40.339 38.487 -0.170 0.000 1.177 209 N HN 0.604 nan 8.380 nan 0.000 0.490 210 V N 1.185 120.974 119.914 -0.210 0.000 2.443 210 V HA 0.737 4.856 4.120 -0.003 0.000 0.293 210 V C -0.397 175.609 176.094 -0.147 0.000 1.021 210 V CA -0.809 61.371 62.300 -0.200 0.000 0.848 210 V CB 1.197 32.890 31.823 -0.218 0.000 0.998 210 V HN 0.826 nan 8.190 nan 0.000 0.424 211 A N 3.254 125.996 122.820 -0.130 0.000 2.317 211 A HA 0.676 4.994 4.320 -0.003 0.000 0.327 211 A C -0.394 177.155 177.584 -0.059 0.000 1.178 211 A CA -0.443 51.542 52.037 -0.087 0.000 0.817 211 A CB 0.526 19.477 19.000 -0.081 0.000 1.189 211 A HN 0.975 nan 8.150 nan 0.000 0.489 212 H N 4.404 123.379 119.070 -0.158 0.000 2.645 212 H HA 0.276 4.830 4.556 -0.003 0.000 0.257 212 H C -2.238 173.031 175.328 -0.098 0.000 1.269 212 H CA -1.853 54.098 56.048 -0.162 0.000 1.409 212 H CB 1.311 30.973 29.762 -0.167 0.000 1.434 212 H HN 0.391 nan 8.280 nan 0.000 0.505 213 P HA -0.156 nan 4.420 nan 0.000 0.217 213 P C 1.385 178.505 177.300 -0.301 0.000 1.148 213 P CA 1.617 64.585 63.100 -0.220 0.000 0.828 213 P CB 0.202 31.804 31.700 -0.163 0.000 0.783 214 A N -0.291 122.211 122.820 -0.529 0.000 2.070 214 A HA -0.132 4.186 4.320 -0.003 0.000 0.220 214 A C 2.037 179.453 177.584 -0.279 0.000 1.159 214 A CA 2.045 53.835 52.037 -0.412 0.000 0.656 214 A CB -1.114 17.618 19.000 -0.447 0.000 0.800 214 A HN 0.362 nan 8.150 nan 0.000 0.453 215 S N -2.468 113.058 115.700 -0.289 0.000 2.629 215 S HA 0.282 4.750 4.470 -0.003 0.000 0.236 215 S C 0.452 175.041 174.600 -0.018 0.000 1.010 215 S CA 0.717 58.900 58.200 -0.028 0.000 0.981 215 S CB -0.314 63.003 63.200 0.194 0.000 0.919 215 S HN 0.775 nan 8.310 nan 0.000 0.514 216 S N 1.479 117.137 115.700 -0.070 0.000 3.614 216 S HA -0.132 4.337 4.470 -0.003 0.000 0.360 216 S C 0.257 174.847 174.600 -0.017 0.000 1.023 216 S CA 0.987 59.160 58.200 -0.044 0.000 1.114 216 S CB -2.659 60.522 63.200 -0.032 0.000 0.907 216 S HN 1.224 nan 8.310 nan 0.000 0.470 217 T N -1.718 112.836 114.554 -0.001 0.000 2.841 217 T HA 0.732 5.081 4.350 -0.003 0.000 0.283 217 T C -0.928 173.766 174.700 -0.010 0.000 1.000 217 T CA -0.902 61.203 62.100 0.009 0.000 0.977 217 T CB 2.460 71.353 68.868 0.042 0.000 0.979 217 T HN 0.359 nan 8.240 nan 0.000 0.446 218 K N 2.389 122.772 120.400 -0.028 0.000 2.482 218 K HA 0.664 4.983 4.320 -0.003 0.000 0.251 218 K C -1.822 174.744 176.600 -0.056 0.000 0.936 218 K CA -0.804 55.453 56.287 -0.050 0.000 0.791 218 K CB 2.150 34.619 32.500 -0.052 0.000 1.213 218 K HN 0.580 nan 8.250 nan 0.000 0.428 219 V N 3.205 123.071 119.914 -0.080 0.000 2.604 219 V HA 0.372 4.490 4.120 -0.003 0.000 0.305 219 V C -0.980 175.054 176.094 -0.099 0.000 1.043 219 V CA -0.894 61.357 62.300 -0.083 0.000 0.888 219 V CB 2.006 33.770 31.823 -0.098 0.000 0.995 219 V HN 0.811 nan 8.190 nan 0.000 0.429 220 D N 3.308 123.662 120.400 -0.076 0.000 2.192 220 D HA 0.519 5.158 4.640 -0.003 0.000 0.246 220 D C -0.506 175.758 176.300 -0.060 0.000 1.042 220 D CA -0.577 53.376 54.000 -0.079 0.000 0.847 220 D CB 2.386 43.158 40.800 -0.047 0.000 1.186 220 D HN 0.344 nan 8.370 nan 0.000 0.461 221 K N 1.696 122.054 120.400 -0.071 0.000 2.579 221 K HA 0.181 4.499 4.320 -0.003 0.000 0.250 221 K C -0.743 175.872 176.600 0.026 0.000 0.952 221 K CA -0.687 55.587 56.287 -0.022 0.000 0.857 221 K CB 1.085 33.563 32.500 -0.037 0.000 1.123 221 K HN 0.153 nan 8.250 nan 0.000 0.433 222 K N 5.724 126.167 120.400 0.070 0.000 2.368 222 K HA 0.171 4.489 4.320 -0.003 0.000 0.282 222 K C -0.034 176.676 176.600 0.183 0.000 1.035 222 K CA -0.489 55.877 56.287 0.132 0.000 0.973 222 K CB 0.454 33.026 32.500 0.120 0.000 0.957 222 K HN 0.504 nan 8.250 nan 0.000 0.474 227 P HA 0.348 nan 4.420 nan 0.000 0.266 227 P C 0.011 177.395 177.300 0.140 0.000 1.195 227 P CA 0.055 63.265 63.100 0.182 0.000 0.768 227 P CB 0.380 31.991 31.700 -0.147 0.000 0.838 228 R N 0.000 120.596 120.500 0.160 0.000 2.786 228 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 228 R CA 0.000 56.162 56.100 0.103 0.000 0.921 228 R CB 0.000 30.360 30.300 0.101 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535