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 1lmw_1_D DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LMSPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHKNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRGXcALDKP GVYTRVSHFL PWIRSHTKEE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 I N 3.210 123.785 120.570 0.007 0.000 3.736 17 I HA 0.239 4.409 4.170 -0.000 0.000 0.338 17 I C 1.380 177.501 176.117 0.006 0.000 1.558 17 I CA 0.054 61.365 61.300 0.018 0.000 1.147 17 I CB 0.602 38.648 38.000 0.076 0.000 1.275 17 I HN 0.749 nan 8.210 nan 0.000 0.454 18 G N 0.580 109.361 108.800 -0.031 0.000 2.608 18 G HA2 0.270 4.230 3.960 -0.000 0.000 0.212 18 G HA3 0.270 4.230 3.960 -0.000 0.000 0.212 18 G C 1.046 175.913 174.900 -0.055 0.000 1.572 18 G CA 0.538 45.618 45.100 -0.033 0.000 1.064 18 G HN 0.336 nan 8.290 nan 0.000 0.556 19 G N -1.307 107.458 108.800 -0.058 0.000 2.728 19 G HA2 0.355 4.315 3.960 -0.000 0.000 0.203 19 G HA3 0.355 4.315 3.960 -0.000 0.000 0.203 19 G C 0.574 175.446 174.900 -0.046 0.000 1.073 19 G CA 0.897 45.972 45.100 -0.041 0.000 0.778 19 G HN 0.704 nan 8.290 nan 0.000 0.553 20 E N -0.452 119.702 120.200 -0.077 0.000 2.440 20 E HA 0.631 4.981 4.350 -0.000 0.000 0.263 20 E C -1.608 174.912 176.600 -0.134 0.000 0.938 20 E CA -0.870 55.530 56.400 -0.001 0.000 0.831 20 E CB 1.164 30.909 29.700 0.075 0.000 1.456 20 E HN -0.042 nan 8.360 nan 0.000 0.427 21 F N -0.355 119.581 119.950 -0.024 0.000 2.594 21 F HA 0.640 5.167 4.527 -0.000 0.000 0.335 21 F C 0.818 176.584 175.800 -0.056 0.000 1.058 21 F CA -0.073 57.904 58.000 -0.037 0.000 0.981 21 F CB 2.014 41.001 39.000 -0.021 0.000 1.289 21 F HN 0.773 nan 8.300 nan 0.000 0.490 22 T N -2.811 111.807 114.554 0.106 0.000 2.612 22 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 22 T C -0.752 173.924 174.700 -0.039 0.000 1.148 22 T CA -0.353 61.750 62.100 0.005 0.000 1.077 22 T CB 1.352 70.184 68.868 -0.059 0.000 1.591 22 T HN 0.837 nan 8.240 nan 0.000 0.479 23 T N -0.962 113.540 114.554 -0.087 0.000 2.883 23 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 23 T C 0.581 175.183 174.700 -0.164 0.000 1.117 23 T CA -0.721 61.318 62.100 -0.101 0.000 1.006 23 T CB 0.808 69.635 68.868 -0.068 0.000 1.191 23 T HN 0.803 nan 8.240 nan 0.000 0.508 24 I N -0.197 120.276 120.570 -0.161 0.000 3.441 24 I HA 0.125 4.295 4.170 -0.000 0.000 0.316 24 I C 1.189 177.190 176.117 -0.193 0.000 1.214 24 I CA 0.429 61.611 61.300 -0.196 0.000 1.226 24 I CB -1.873 36.057 38.000 -0.116 0.000 0.993 24 I HN 0.723 nan 8.210 nan 0.000 0.563 25 E N 0.590 120.686 120.200 -0.172 0.000 2.372 25 E HA 0.127 4.477 4.350 -0.000 0.000 0.201 25 E C 1.028 177.518 176.600 -0.183 0.000 0.938 25 E CA 0.070 56.383 56.400 -0.145 0.000 0.944 25 E CB 0.026 29.676 29.700 -0.083 0.000 0.937 25 E HN 0.540 nan 8.360 nan 0.000 0.495 26 N N 0.964 119.544 118.700 -0.199 0.000 2.322 26 N HA 0.016 4.756 4.740 -0.000 0.000 0.194 26 N C -0.063 175.265 175.510 -0.303 0.000 1.126 26 N CA 0.413 53.360 53.050 -0.172 0.000 0.845 26 N CB 0.847 39.276 38.487 -0.097 0.000 0.976 26 N HN 0.013 nan 8.380 nan 0.000 0.475 27 Q N -0.582 118.831 119.800 -0.644 0.000 3.105 27 Q HA 0.077 4.417 4.340 -0.000 0.000 0.214 27 Q C -2.318 172.877 176.000 -1.342 0.000 0.633 27 Q CA -0.451 54.630 55.803 -1.203 0.000 1.016 27 Q CB 0.651 29.126 28.738 -0.438 0.000 1.510 27 Q HN 0.002 nan 8.270 nan 0.000 0.353 28 P HA -0.153 nan 4.420 nan 0.000 0.226 28 P C 0.405 177.554 177.300 -0.251 0.000 1.146 28 P CA 0.978 63.763 63.100 -0.524 0.000 0.773 28 P CB -0.128 31.388 31.700 -0.307 0.000 0.772 29 W N -1.709 119.660 121.300 0.114 0.000 2.576 29 W HA 0.234 4.894 4.660 -0.000 0.000 0.270 29 W C 0.958 177.561 176.519 0.141 0.000 1.255 29 W CA -0.800 56.607 57.345 0.104 0.000 1.314 29 W CB -1.778 27.725 29.460 0.071 0.000 1.101 29 W HN -0.276 nan 8.180 nan 0.000 0.595 30 F N 2.600 122.536 119.950 -0.023 0.000 2.628 30 F HA 0.286 4.813 4.527 -0.000 0.000 0.362 30 F C 0.442 176.274 175.800 0.053 0.000 1.148 30 F CA -0.042 57.976 58.000 0.030 0.000 1.352 30 F CB 0.482 39.406 39.000 -0.125 0.000 1.081 30 F HN 0.012 nan 8.300 nan 0.000 0.605 31 A N 4.041 126.901 122.820 0.067 0.000 2.449 31 A HA 0.827 5.147 4.320 -0.000 0.000 0.302 31 A C -1.390 176.339 177.584 0.241 0.000 1.048 31 A CA -0.340 51.820 52.037 0.205 0.000 0.708 31 A CB 1.046 20.094 19.000 0.080 0.000 1.274 31 A HN 1.248 nan 8.150 nan 0.000 0.410 32 A N 2.297 125.375 122.820 0.430 0.000 2.276 32 A HA 0.674 4.994 4.320 -0.000 0.000 0.316 32 A C -0.464 177.241 177.584 0.200 0.000 1.229 32 A CA -0.355 51.965 52.037 0.472 0.000 0.851 32 A CB 0.131 19.453 19.000 0.538 0.000 1.165 32 A HN 0.636 nan 8.150 nan 0.000 0.513 33 I N 2.510 123.139 120.570 0.099 0.000 2.377 33 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 33 I C -1.057 175.022 176.117 -0.064 0.000 0.987 33 I CA -0.371 60.954 61.300 0.041 0.000 1.185 33 I CB 0.858 38.910 38.000 0.087 0.000 1.341 33 I HN 0.561 nan 8.210 nan 0.000 0.455 34 Y N 4.510 125.022 120.300 0.354 0.000 2.462 34 Y HA 0.542 5.092 4.550 -0.000 0.000 0.346 34 Y C 0.245 176.274 175.900 0.216 0.000 0.976 34 Y CA -0.895 57.388 58.100 0.306 0.000 1.044 34 Y CB 1.969 40.596 38.460 0.278 0.000 1.230 34 Y HN 0.445 nan 8.280 nan 0.000 0.455 35 R N 3.681 124.361 120.500 0.300 0.000 2.494 35 R HA 0.594 4.934 4.340 -0.000 0.000 0.305 35 R C -0.747 175.558 176.300 0.009 0.000 0.959 35 R CA -0.845 55.226 56.100 -0.049 0.000 0.864 35 R CB 1.128 31.269 30.300 -0.266 0.000 1.159 35 R HN 0.909 nan 8.270 nan 0.000 0.446 36 R N 2.146 122.616 120.500 -0.050 0.000 2.674 36 R HA 0.400 4.740 4.340 -0.000 0.000 0.266 36 R C -0.351 175.921 176.300 -0.048 0.000 1.016 36 R CA -0.478 55.606 56.100 -0.025 0.000 1.062 36 R CB 0.920 31.210 30.300 -0.016 0.000 1.142 36 R HN 0.817 nan 8.270 nan 0.000 0.517 37 S N -0.373 115.316 115.700 -0.018 0.000 2.830 37 S HA -0.171 4.299 4.470 -0.000 0.000 0.309 37 S C 0.499 175.084 174.600 -0.025 0.000 1.351 37 S CA 0.112 58.296 58.200 -0.027 0.000 1.084 37 S CB -0.623 62.564 63.200 -0.023 0.000 0.647 37 S HN 0.755 nan 8.310 nan 0.000 0.410 38 V N -1.490 118.394 119.914 -0.049 0.000 2.513 38 V HA 0.793 4.912 4.120 -0.000 0.000 0.299 38 V C 0.331 176.461 176.094 0.061 0.000 1.035 38 V CA -0.746 61.540 62.300 -0.024 0.000 0.889 38 V CB 1.483 33.229 31.823 -0.128 0.000 0.988 38 V HN 0.984 nan 8.190 nan 0.000 0.440 39 T N 3.600 118.252 114.554 0.163 0.000 2.902 39 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 39 T C -1.004 173.989 174.700 0.488 0.000 1.009 39 T CA -0.008 62.238 62.100 0.243 0.000 1.051 39 T CB 0.975 69.929 68.868 0.143 0.000 0.999 39 T HN 0.731 nan 8.240 nan 0.000 0.474 40 Y N 4.122 124.661 120.300 0.398 0.000 2.383 40 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 40 Y C 0.678 176.746 175.900 0.280 0.000 0.986 40 Y CA -0.589 57.749 58.100 0.396 0.000 1.175 40 Y CB 0.046 38.749 38.460 0.406 0.000 1.152 40 Y HN 0.426 nan 8.280 nan 0.000 0.511 41 V N 4.398 124.208 119.914 -0.173 0.000 2.278 41 V HA -0.119 4.001 4.120 -0.000 0.000 0.231 41 V C 0.631 176.399 176.094 -0.543 0.000 1.048 41 V CA 1.057 63.240 62.300 -0.195 0.000 1.015 41 V CB -0.530 31.339 31.823 0.077 0.000 0.652 41 V HN 0.849 nan 8.190 nan 0.000 0.466 42 c N -2.389 115.802 118.600 -0.681 0.000 3.292 42 c HA 0.716 5.286 4.570 -0.000 0.000 0.369 42 c C 0.934 174.806 174.090 -0.365 0.000 1.664 42 c CA -0.462 55.528 56.329 -0.566 0.000 1.204 42 c CB 0.682 42.947 42.510 -0.409 0.000 1.978 42 c HN 0.651 nan 8.230 nan 0.000 0.435 43 G N -0.512 108.179 108.800 -0.181 0.000 2.546 43 G HA2 0.660 4.620 3.960 -0.000 0.000 0.239 43 G HA3 0.660 4.620 3.960 -0.000 0.000 0.239 43 G C 0.033 174.710 174.900 -0.373 0.000 1.476 43 G CA 0.409 45.332 45.100 -0.295 0.000 1.064 43 G HN 1.631 nan 8.290 nan 0.000 0.561 44 G N -2.961 105.481 108.800 -0.597 0.000 2.321 44 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 44 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 44 G C -1.386 173.370 174.900 -0.240 0.000 1.287 44 G CA 0.318 45.240 45.100 -0.295 0.000 0.846 44 G HN 1.260 nan 8.290 nan 0.000 0.508 45 S N -0.983 114.680 115.700 -0.062 0.000 2.560 45 S HA 0.443 4.913 4.470 -0.000 0.000 0.283 45 S C -1.093 173.549 174.600 0.070 0.000 1.141 45 S CA -0.652 57.575 58.200 0.045 0.000 0.902 45 S CB 1.377 64.609 63.200 0.054 0.000 1.104 45 S HN 0.673 nan 8.310 nan 0.000 0.454 46 L N 3.959 125.252 121.223 0.116 0.000 2.276 46 L HA 0.341 4.680 4.340 -0.000 0.000 0.286 46 L C 0.595 177.522 176.870 0.096 0.000 1.061 46 L CA -0.471 54.427 54.840 0.095 0.000 0.807 46 L CB 0.956 43.073 42.059 0.096 0.000 1.177 46 L HN 0.749 nan 8.230 nan 0.000 0.429 47 M N 1.144 120.800 119.600 0.092 0.000 2.466 47 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 47 M C 0.965 177.304 176.300 0.066 0.000 1.122 47 M CA 0.600 55.939 55.300 0.065 0.000 1.157 47 M CB -0.343 32.290 32.600 0.055 0.000 1.352 47 M HN 0.748 nan 8.290 nan 0.000 0.464 48 S N -1.503 114.258 115.700 0.101 0.000 3.888 48 S HA 0.459 4.929 4.470 -0.000 0.000 0.307 48 S C -2.408 172.237 174.600 0.076 0.000 1.122 48 S CA -0.649 57.607 58.200 0.094 0.000 1.197 48 S CB 0.858 64.129 63.200 0.118 0.000 1.533 48 S HN -0.140 nan 8.310 nan 0.000 0.696 49 P HA 0.238 nan 4.420 nan 0.000 0.214 49 P C 0.734 177.972 177.300 -0.104 0.000 1.167 49 P CA 1.231 64.333 63.100 0.003 0.000 0.882 49 P CB -0.180 31.533 31.700 0.022 0.000 0.777 50 c N -3.093 115.441 118.600 -0.111 0.000 2.306 50 c HA 0.475 5.045 4.570 -0.000 0.000 0.341 50 c C -0.560 173.226 174.090 -0.506 0.000 1.381 50 c CA -1.176 54.948 56.329 -0.342 0.000 1.784 50 c CB -2.385 39.894 42.510 -0.384 0.000 2.555 50 c HN 0.179 nan 8.230 nan 0.000 0.565 51 W N 0.582 121.800 121.300 -0.136 0.000 2.604 51 W HA 0.550 5.210 4.660 -0.000 0.000 0.302 51 W C -0.580 175.883 176.519 -0.094 0.000 1.013 51 W CA -0.481 56.797 57.345 -0.112 0.000 1.338 51 W CB 1.121 30.527 29.460 -0.090 0.000 1.233 51 W HN 0.025 nan 8.180 nan 0.000 0.390 52 V N 4.084 124.038 119.914 0.066 0.000 2.863 52 V HA 0.451 4.571 4.120 -0.000 0.000 0.307 52 V C -0.408 175.743 176.094 0.094 0.000 1.061 52 V CA -0.896 61.430 62.300 0.044 0.000 1.024 52 V CB 1.816 33.622 31.823 -0.028 0.000 1.049 52 V HN 0.278 nan 8.190 nan 0.000 0.471 53 I N 2.240 122.850 120.570 0.067 0.000 2.476 53 I HA 0.550 4.720 4.170 -0.000 0.000 0.281 53 I C -0.123 176.010 176.117 0.027 0.000 1.040 53 I CA 0.844 62.188 61.300 0.073 0.000 1.094 53 I CB 1.519 39.559 38.000 0.068 0.000 1.219 53 I HN 0.717 nan 8.210 nan 0.000 0.450 54 S N 4.234 119.964 115.700 0.049 0.000 2.841 54 S HA 0.937 5.407 4.470 -0.000 0.000 0.318 54 S C -0.338 174.207 174.600 -0.092 0.000 1.127 54 S CA -0.145 58.038 58.200 -0.029 0.000 0.883 54 S CB 1.331 64.538 63.200 0.011 0.000 1.271 54 S HN 0.684 nan 8.310 nan 0.000 0.567 55 A N 0.177 122.834 122.820 -0.270 0.000 2.246 55 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 55 A C 1.138 178.388 177.584 -0.556 0.000 1.103 55 A CA 0.315 52.118 52.037 -0.391 0.000 0.844 55 A CB -0.089 18.663 19.000 -0.413 0.000 1.136 55 A HN 0.913 nan 8.150 nan 0.000 0.500 56 T N -1.668 112.531 114.554 -0.591 0.000 3.039 56 T HA -0.014 4.336 4.350 -0.000 0.000 0.250 56 T C 1.395 175.769 174.700 -0.543 0.000 1.052 56 T CA 1.150 62.943 62.100 -0.512 0.000 1.125 56 T CB -0.528 68.060 68.868 -0.468 0.000 0.908 56 T HN 0.858 nan 8.240 nan 0.000 0.473 57 H N 0.406 119.214 119.070 -0.438 0.000 2.568 57 H HA 0.096 4.652 4.556 -0.000 0.000 0.281 57 H C 1.269 176.497 175.328 -0.166 0.000 1.028 57 H CA 0.638 56.623 56.048 -0.104 0.000 1.199 57 H CB -1.042 28.691 29.762 -0.048 0.000 1.352 57 H HN 0.419 nan 8.280 nan 0.000 0.605 58 c N 0.334 118.384 118.600 -0.918 0.000 2.519 58 c HA 0.159 4.728 4.570 -0.000 0.000 0.281 58 c C 0.914 174.758 174.090 -0.411 0.000 1.331 58 c CA -0.401 55.483 56.329 -0.741 0.000 1.725 58 c CB -0.743 41.053 42.510 -1.190 0.000 2.079 58 c HN 0.259 nan 8.230 nan 0.000 0.496 59 F N 1.792 121.669 119.950 -0.123 0.000 2.370 59 F HA 0.512 5.039 4.527 -0.000 0.000 0.324 59 F C -2.050 173.785 175.800 0.060 0.000 1.116 59 F CA -2.102 55.866 58.000 -0.054 0.000 1.123 59 F CB -0.929 37.938 39.000 -0.223 0.000 1.238 59 F HN 0.002 nan 8.300 nan 0.000 0.536 60 P HA 0.442 nan 4.420 nan 0.000 0.174 60 P C -1.244 176.152 177.300 0.160 0.000 1.733 60 P CA -0.532 62.685 63.100 0.195 0.000 1.372 60 P CB 1.598 33.378 31.700 0.133 0.000 1.776 61 K N 0.015 120.552 120.400 0.227 0.000 2.544 61 K HA 0.293 4.612 4.320 -0.000 0.000 0.282 61 K C 0.176 176.898 176.600 0.204 0.000 1.020 61 K CA -0.583 55.797 56.287 0.155 0.000 0.830 61 K CB 0.500 33.066 32.500 0.109 0.000 1.521 61 K HN -0.019 nan 8.250 nan 0.000 0.376 62 E N -0.603 119.629 120.200 0.054 0.000 5.374 62 E HA -0.366 3.984 4.350 -0.000 0.000 0.165 62 E C -0.295 176.332 176.600 0.046 0.000 1.352 62 E CA 2.486 58.909 56.400 0.038 0.000 1.914 62 E CB -0.959 28.754 29.700 0.021 0.000 1.913 62 E HN 0.738 nan 8.360 nan 0.000 0.282 63 D N -0.741 119.689 120.400 0.050 0.000 2.690 63 D HA 0.162 4.802 4.640 -0.000 0.000 0.236 63 D C -0.544 175.671 176.300 -0.143 0.000 1.218 63 D CA 0.134 54.112 54.000 -0.037 0.000 0.829 63 D CB -0.210 40.540 40.800 -0.083 0.000 1.009 63 D HN 0.155 nan 8.370 nan 0.000 0.482 64 Y N -0.467 119.838 120.300 0.008 0.000 2.457 64 Y HA 0.505 5.055 4.550 -0.000 0.000 0.343 64 Y C -0.856 175.058 175.900 0.023 0.000 0.994 64 Y CA -1.378 56.738 58.100 0.026 0.000 1.031 64 Y CB 1.714 40.156 38.460 -0.029 0.000 1.246 64 Y HN -0.047 nan 8.280 nan 0.000 0.449 65 I N 2.745 123.447 120.570 0.221 0.000 2.689 65 I HA 0.699 4.869 4.170 -0.000 0.000 0.299 65 I C -1.500 174.724 176.117 0.178 0.000 1.059 65 I CA -1.001 60.378 61.300 0.131 0.000 1.055 65 I CB 2.174 40.205 38.000 0.051 0.000 1.243 65 I HN 0.355 nan 8.210 nan 0.000 0.425 66 V N 7.085 127.049 119.914 0.084 0.000 2.686 66 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 66 V C -1.817 174.337 176.094 0.101 0.000 1.065 66 V CA -0.355 62.033 62.300 0.146 0.000 0.894 66 V CB 1.697 33.612 31.823 0.153 0.000 1.004 66 V HN 0.533 nan 8.190 nan 0.000 0.424 67 Y N 6.379 126.906 120.300 0.378 0.000 2.353 67 Y HA 0.651 5.201 4.550 -0.000 0.000 0.340 67 Y C -0.169 175.925 175.900 0.323 0.000 0.972 67 Y CA -0.818 57.492 58.100 0.350 0.000 1.157 67 Y CB 1.826 40.518 38.460 0.387 0.000 1.157 67 Y HN 0.539 nan 8.280 nan 0.000 0.495 68 L N 3.467 124.993 121.223 0.505 0.000 2.280 68 L HA 0.688 5.028 4.340 -0.000 0.000 0.287 68 L C 0.365 177.418 176.870 0.305 0.000 1.023 68 L CA -0.455 54.614 54.840 0.382 0.000 0.819 68 L CB 0.684 42.984 42.059 0.402 0.000 1.212 68 L HN 0.764 nan 8.230 nan 0.000 0.420 69 G N 4.230 113.168 108.800 0.230 0.000 2.600 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.251 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.251 69 G C -0.174 174.796 174.900 0.116 0.000 1.142 69 G CA 0.096 45.280 45.100 0.139 0.000 0.994 69 G HN 0.785 nan 8.290 nan 0.000 0.511 70 R N -0.358 120.218 120.500 0.126 0.000 2.533 70 R HA 0.604 4.944 4.340 -0.000 0.000 0.288 70 R C 1.160 177.525 176.300 0.108 0.000 1.039 70 R CA -0.011 56.156 56.100 0.112 0.000 0.909 70 R CB 1.064 31.467 30.300 0.172 0.000 1.195 70 R HN 0.516 nan 8.270 nan 0.000 0.438 71 S N 3.138 118.883 115.700 0.074 0.000 2.502 71 S HA 0.178 4.648 4.470 -0.000 0.000 0.215 71 S C 0.700 175.467 174.600 0.278 0.000 1.009 71 S CA -0.274 57.962 58.200 0.060 0.000 0.908 71 S CB 0.259 63.444 63.200 -0.026 0.000 0.801 71 S HN 0.533 nan 8.310 nan 0.000 0.505 72 R N 1.029 121.664 120.500 0.224 0.000 2.514 72 R HA 0.382 4.722 4.340 -0.000 0.000 0.301 72 R C 0.727 176.931 176.300 -0.160 0.000 0.962 72 R CA -0.696 55.474 56.100 0.117 0.000 0.882 72 R CB 1.207 31.516 30.300 0.015 0.000 1.143 72 R HN 0.202 nan 8.270 nan 0.000 0.452 73 L N 2.788 123.675 121.223 -0.560 0.000 2.002 73 L HA -0.192 4.148 4.340 -0.000 0.000 0.242 73 L C 0.179 176.847 176.870 -0.336 0.000 1.095 73 L CA 1.968 56.305 54.840 -0.839 0.000 0.834 73 L CB -0.589 41.118 42.059 -0.587 0.000 0.918 73 L HN 0.651 nan 8.230 nan 0.000 0.438 74 N N 0.122 118.697 118.700 -0.209 0.000 2.546 74 N HA 0.269 5.009 4.740 -0.000 0.000 0.238 74 N C -1.013 174.420 175.510 -0.128 0.000 0.984 74 N CA 0.230 53.188 53.050 -0.154 0.000 0.935 74 N CB 0.851 39.267 38.487 -0.119 0.000 1.122 74 N HN 0.359 nan 8.380 nan 0.000 0.510 75 S N 2.330 117.945 115.700 -0.142 0.000 2.902 75 S HA -0.061 4.409 4.470 -0.000 0.000 0.291 75 S C -1.528 172.986 174.600 -0.143 0.000 0.641 75 S CA -0.952 57.174 58.200 -0.123 0.000 0.669 75 S CB -0.266 62.882 63.200 -0.087 0.000 0.881 75 S HN 0.545 nan 8.310 nan 0.000 0.599 76 N N 2.834 121.433 118.700 -0.169 0.000 2.294 76 N HA 0.094 4.834 4.740 -0.000 0.000 0.263 76 N C -0.203 175.230 175.510 -0.128 0.000 1.281 76 N CA 0.787 53.718 53.050 -0.200 0.000 0.846 76 N CB 0.313 38.704 38.487 -0.160 0.000 1.061 76 N HN 0.465 nan 8.380 nan 0.000 0.478 77 T N 2.755 117.234 114.554 -0.125 0.000 2.801 77 T HA 0.151 4.501 4.350 -0.000 0.000 0.306 77 T C -0.291 174.381 174.700 -0.046 0.000 1.020 77 T CA -0.858 61.205 62.100 -0.061 0.000 0.948 77 T CB 0.321 69.172 68.868 -0.027 0.000 0.962 77 T HN 0.376 nan 8.240 nan 0.000 0.465 78 Q N 1.642 121.421 119.800 -0.034 0.000 2.342 78 Q HA 0.316 4.656 4.340 -0.000 0.000 0.330 78 Q C 1.056 177.055 176.000 -0.001 0.000 1.117 78 Q CA 0.465 56.257 55.803 -0.018 0.000 1.010 78 Q CB -0.703 28.026 28.738 -0.015 0.000 1.204 78 Q HN 0.884 nan 8.270 nan 0.000 0.400 79 G N 0.417 109.223 108.800 0.010 0.000 2.353 79 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.294 79 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.294 79 G C -0.593 174.336 174.900 0.047 0.000 1.077 79 G CA 0.207 45.322 45.100 0.026 0.000 1.098 79 G HN 0.994 nan 8.290 nan 0.000 0.511 80 E N 0.476 120.713 120.200 0.061 0.000 2.331 80 E HA 0.687 5.037 4.350 -0.000 0.000 0.275 80 E C -1.240 175.456 176.600 0.160 0.000 0.895 80 E CA -1.353 55.118 56.400 0.118 0.000 0.753 80 E CB 1.566 31.312 29.700 0.076 0.000 1.216 80 E HN 0.081 nan 8.360 nan 0.000 0.434 81 M N 3.131 122.862 119.600 0.219 0.000 2.259 81 M HA 0.325 4.805 4.480 -0.000 0.000 0.304 81 M C -0.732 175.557 176.300 -0.018 0.000 1.019 81 M CA -0.658 54.674 55.300 0.052 0.000 0.922 81 M CB 1.842 34.368 32.600 -0.124 0.000 1.600 81 M HN 0.628 nan 8.290 nan 0.000 0.433 82 K N 3.143 123.425 120.400 -0.198 0.000 2.249 82 K HA 0.533 4.853 4.320 -0.000 0.000 0.280 82 K C -1.708 174.566 176.600 -0.542 0.000 1.033 82 K CA 0.067 56.106 56.287 -0.413 0.000 0.946 82 K CB 0.737 33.017 32.500 -0.367 0.000 1.005 82 K HN 0.456 nan 8.250 nan 0.000 0.469 83 F N 1.438 121.306 119.950 -0.137 0.000 2.588 83 F HA 0.270 4.797 4.527 -0.000 0.000 0.314 83 F C -0.078 175.671 175.800 -0.084 0.000 1.069 83 F CA -1.000 56.950 58.000 -0.085 0.000 0.931 83 F CB 1.713 40.673 39.000 -0.066 0.000 1.260 83 F HN 0.378 nan 8.300 nan 0.000 0.465 84 E N 1.504 121.797 120.200 0.154 0.000 2.227 84 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 84 E C -0.637 175.973 176.600 0.018 0.000 1.015 84 E CA -0.465 55.968 56.400 0.055 0.000 0.823 84 E CB 1.736 31.451 29.700 0.025 0.000 1.081 84 E HN 0.257 nan 8.360 nan 0.000 0.396 85 V N 3.608 123.514 119.914 -0.013 0.000 2.287 85 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 85 V C 1.503 177.533 176.094 -0.107 0.000 1.165 85 V CA 0.055 62.300 62.300 -0.092 0.000 1.088 85 V CB 0.034 31.794 31.823 -0.106 0.000 1.242 85 V HN 0.622 nan 8.190 nan 0.000 0.497 86 E N 3.667 123.786 120.200 -0.135 0.000 2.338 86 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 86 E C 0.664 177.176 176.600 -0.147 0.000 1.007 86 E CA 0.870 57.193 56.400 -0.127 0.000 0.849 86 E CB 0.075 29.690 29.700 -0.143 0.000 0.774 86 E HN 0.833 nan 8.360 nan 0.000 0.506 87 N N -1.127 117.454 118.700 -0.199 0.000 2.777 87 N HA 0.194 4.934 4.740 -0.000 0.000 0.260 87 N C -2.291 173.098 175.510 -0.203 0.000 1.113 87 N CA -0.409 52.534 53.050 -0.177 0.000 0.996 87 N CB 0.724 39.101 38.487 -0.183 0.000 1.584 87 N HN 0.007 nan 8.380 nan 0.000 0.573 88 L N 4.919 126.038 121.223 -0.174 0.000 2.366 88 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 88 L C -1.254 175.538 176.870 -0.129 0.000 1.010 88 L CA -0.637 54.071 54.840 -0.221 0.000 0.879 88 L CB 0.626 42.450 42.059 -0.392 0.000 1.228 88 L HN 0.586 nan 8.230 nan 0.000 0.439 89 I N 4.285 124.817 120.570 -0.063 0.000 2.677 89 I HA 0.670 4.840 4.170 -0.000 0.000 0.305 89 I C -1.146 175.027 176.117 0.093 0.000 0.988 89 I CA -0.161 61.135 61.300 -0.007 0.000 1.260 89 I CB 1.297 39.237 38.000 -0.100 0.000 1.410 89 I HN 0.521 nan 8.210 nan 0.000 0.523 90 L N 4.675 126.013 121.223 0.191 0.000 2.327 90 L HA 0.427 4.767 4.340 -0.000 0.000 0.258 90 L C -0.648 176.466 176.870 0.406 0.000 1.024 90 L CA -0.857 54.148 54.840 0.276 0.000 0.825 90 L CB 0.482 42.669 42.059 0.214 0.000 1.386 90 L HN 0.457 nan 8.230 nan 0.000 0.417 91 H N 2.056 121.201 119.070 0.124 0.000 3.289 91 H HA 0.074 4.630 4.556 -0.000 0.000 0.248 91 H C 0.986 176.355 175.328 0.068 0.000 1.175 91 H CA -0.133 55.860 56.048 -0.091 0.000 1.496 91 H CB 0.546 29.973 29.762 -0.558 0.000 1.571 91 H HN 0.582 nan 8.280 nan 0.000 0.495 92 K N 2.162 122.690 120.400 0.213 0.000 2.448 92 K HA -0.179 4.141 4.320 -0.000 0.000 0.200 92 K C -0.352 176.207 176.600 -0.069 0.000 1.045 92 K CA 1.707 58.052 56.287 0.096 0.000 0.933 92 K CB 0.303 32.910 32.500 0.178 0.000 0.755 92 K HN 0.366 nan 8.250 nan 0.000 0.481 93 D N 0.053 120.255 120.400 -0.329 0.000 2.501 93 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 93 D C -0.811 175.401 176.300 -0.145 0.000 1.198 93 D CA -0.343 53.495 54.000 -0.270 0.000 0.830 93 D CB -0.149 40.450 40.800 -0.335 0.000 1.014 93 D HN 0.194 nan 8.370 nan 0.000 0.496 94 Y N 1.408 121.600 120.300 -0.180 0.000 2.319 94 Y HA 0.437 4.987 4.550 -0.000 0.000 0.328 94 Y C -0.292 175.581 175.900 -0.045 0.000 1.133 94 Y CA -0.474 57.582 58.100 -0.073 0.000 1.265 94 Y CB 0.726 39.176 38.460 -0.016 0.000 1.218 94 Y HN -0.276 nan 8.280 nan 0.000 0.508 95 S N 2.679 118.075 115.700 -0.506 0.000 2.588 95 S HA 0.951 5.421 4.470 -0.000 0.000 0.269 95 S C -1.446 172.840 174.600 -0.523 0.000 1.157 95 S CA -0.240 57.587 58.200 -0.621 0.000 0.824 95 S CB 1.563 64.596 63.200 -0.279 0.000 1.126 95 S HN 1.074 nan 8.310 nan 0.000 0.464 96 A N 0.398 122.913 122.820 -0.508 0.000 2.557 96 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 96 A C 0.584 177.901 177.584 -0.445 0.000 1.139 96 A CA -0.627 51.085 52.037 -0.542 0.000 0.665 96 A CB -0.274 18.129 19.000 -0.994 0.000 1.285 96 A HN 0.863 nan 8.150 nan 0.000 0.433 97 L N -0.240 120.750 121.223 -0.388 0.000 2.324 97 L HA -0.350 3.990 4.340 -0.000 0.000 0.237 97 L C 1.615 177.876 176.870 -1.016 0.000 1.137 97 L CA 2.334 56.816 54.840 -0.597 0.000 0.855 97 L CB -0.532 41.162 42.059 -0.608 0.000 0.961 97 L HN 1.110 nan 8.230 nan 0.000 0.446 98 A N -1.451 120.742 122.820 -1.046 0.000 2.346 98 A HA 0.358 4.678 4.320 -0.000 0.000 0.252 98 A C 0.101 177.354 177.584 -0.551 0.000 1.089 98 A CA 0.108 51.513 52.037 -1.053 0.000 0.797 98 A CB 0.231 18.980 19.000 -0.418 0.000 1.047 98 A HN 0.615 nan 8.150 nan 0.000 0.494 99 H N -0.397 118.579 119.070 -0.156 0.000 4.158 99 H HA 0.435 4.991 4.556 -0.000 0.000 0.401 99 H C -0.825 174.691 175.328 0.314 0.000 1.523 99 H CA -0.102 56.062 56.048 0.193 0.000 1.010 99 H CB 1.094 31.014 29.762 0.263 0.000 1.283 99 H HN 0.644 nan 8.280 nan 0.000 0.771 100 K N 0.765 121.104 120.400 -0.103 0.000 3.350 100 K HA 0.251 4.571 4.320 -0.000 0.000 0.167 100 K C -0.611 175.965 176.600 -0.041 0.000 1.058 100 K CA -0.306 55.943 56.287 -0.063 0.000 0.783 100 K CB -0.288 32.164 32.500 -0.079 0.000 0.872 100 K HN 0.388 nan 8.250 nan 0.000 0.561 101 N N 1.692 120.565 118.700 0.289 0.000 2.050 101 N HA -0.213 4.527 4.740 -0.000 0.000 0.242 101 N C -0.486 174.975 175.510 -0.082 0.000 1.170 101 N CA 1.062 54.235 53.050 0.204 0.000 0.841 101 N CB -0.238 38.360 38.487 0.185 0.000 1.227 101 N HN 0.507 nan 8.380 nan 0.000 0.636 102 D N 1.030 121.343 120.400 -0.146 0.000 2.669 102 D HA 0.184 4.823 4.640 -0.000 0.000 0.229 102 D C -0.067 175.993 176.300 -0.400 0.000 1.092 102 D CA 0.513 54.310 54.000 -0.338 0.000 1.175 102 D CB -0.379 40.341 40.800 -0.135 0.000 1.133 102 D HN 0.387 nan 8.370 nan 0.000 0.471 103 I N -0.104 120.194 120.570 -0.453 0.000 2.775 103 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 103 I C -1.932 174.075 176.117 -0.183 0.000 1.287 103 I CA -0.600 60.469 61.300 -0.385 0.000 1.029 103 I CB 1.717 39.326 38.000 -0.651 0.000 1.282 103 I HN 0.093 nan 8.210 nan 0.000 0.426 104 A N 7.001 129.851 122.820 0.050 0.000 2.547 104 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 104 A C -2.060 175.684 177.584 0.266 0.000 1.056 104 A CA -0.503 51.696 52.037 0.270 0.000 0.688 104 A CB 1.570 20.726 19.000 0.260 0.000 1.282 104 A HN 0.625 nan 8.150 nan 0.000 0.400 105 L N 1.313 122.702 121.223 0.276 0.000 2.322 105 L HA 0.691 5.031 4.340 -0.000 0.000 0.279 105 L C -1.110 175.822 176.870 0.104 0.000 1.036 105 L CA -0.574 54.391 54.840 0.207 0.000 0.807 105 L CB 1.487 43.664 42.059 0.197 0.000 1.226 105 L HN 0.593 nan 8.230 nan 0.000 0.433 106 L N 3.322 124.569 121.223 0.039 0.000 2.385 106 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 106 L C -0.278 176.385 176.870 -0.345 0.000 0.990 106 L CA -0.429 54.303 54.840 -0.179 0.000 0.821 106 L CB 1.572 43.495 42.059 -0.227 0.000 1.279 106 L HN 0.382 nan 8.230 nan 0.000 0.412 107 K N 5.054 125.108 120.400 -0.577 0.000 2.266 107 K HA 0.501 4.821 4.320 -0.000 0.000 0.274 107 K C -0.367 175.891 176.600 -0.569 0.000 1.090 107 K CA -0.442 55.268 56.287 -0.962 0.000 0.925 107 K CB 0.520 32.326 32.500 -1.157 0.000 1.225 107 K HN 0.747 nan 8.250 nan 0.000 0.458 108 I N 0.983 121.236 120.570 -0.529 0.000 2.581 108 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 108 I C -0.359 175.602 176.117 -0.260 0.000 1.047 108 I CA -0.801 60.271 61.300 -0.379 0.000 1.374 108 I CB 1.131 38.767 38.000 -0.606 0.000 1.423 108 I HN 0.543 nan 8.210 nan 0.000 0.549 109 R N 4.105 124.609 120.500 0.007 0.000 2.710 109 R HA 0.398 4.738 4.340 -0.000 0.000 0.270 109 R C -1.033 175.453 176.300 0.310 0.000 1.021 109 R CA -0.807 55.363 56.100 0.116 0.000 0.889 109 R CB 1.285 31.583 30.300 -0.003 0.000 1.243 109 R HN 0.934 nan 8.270 nan 0.000 0.464 110 R N 1.296 121.834 120.500 0.063 0.000 2.411 110 R HA -0.155 4.185 4.340 -0.000 0.000 0.283 110 R C -0.428 175.966 176.300 0.157 0.000 0.968 110 R CA 0.664 56.812 56.100 0.080 0.000 1.070 110 R CB -0.934 29.405 30.300 0.064 0.000 0.833 110 R HN 0.552 nan 8.270 nan 0.000 0.431 111 c N 1.297 119.960 118.600 0.106 0.000 2.820 111 c HA 0.467 5.037 4.570 -0.000 0.000 0.287 111 c C 1.343 175.537 174.090 0.172 0.000 1.664 111 c CA 0.085 56.463 56.329 0.081 0.000 2.071 111 c CB -0.121 42.381 42.510 -0.014 0.000 2.008 111 c HN 0.931 nan 8.230 nan 0.000 0.619 112 A N 0.347 123.203 122.820 0.059 0.000 2.351 112 A HA 0.414 4.734 4.320 -0.000 0.000 0.257 112 A C -0.080 177.576 177.584 0.120 0.000 1.087 112 A CA 0.045 52.169 52.037 0.146 0.000 0.798 112 A CB 0.173 19.196 19.000 0.039 0.000 1.033 112 A HN 0.800 nan 8.150 nan 0.000 0.488 113 Q N 1.084 120.967 119.800 0.138 0.000 2.788 113 Q HA 0.237 4.577 4.340 -0.000 0.000 0.285 113 Q C -2.483 173.573 176.000 0.092 0.000 1.063 113 Q CA -1.749 54.113 55.803 0.098 0.000 0.958 113 Q CB 0.201 28.992 28.738 0.089 0.000 1.211 113 Q HN 0.415 nan 8.270 nan 0.000 0.478 114 P HA -0.116 nan 4.420 nan 0.000 0.220 114 P C -0.179 177.166 177.300 0.076 0.000 1.000 114 P CA 1.098 64.249 63.100 0.086 0.000 1.063 114 P CB 0.320 32.067 31.700 0.079 0.000 1.023 115 S N 2.380 118.126 115.700 0.076 0.000 4.400 115 S HA 0.298 4.768 4.470 -0.000 0.000 0.209 115 S C 1.522 176.155 174.600 0.055 0.000 1.056 115 S CA -0.627 57.610 58.200 0.061 0.000 1.814 115 S CB 0.397 63.631 63.200 0.056 0.000 0.808 115 S HN 0.271 nan 8.310 nan 0.000 0.749 116 R N 1.698 122.224 120.500 0.043 0.000 2.092 116 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 116 R C 0.954 177.266 176.300 0.020 0.000 1.119 116 R CA 1.674 57.792 56.100 0.030 0.000 0.970 116 R CB -0.757 29.556 30.300 0.021 0.000 0.864 116 R HN 0.758 nan 8.270 nan 0.000 0.440 117 T N -2.476 112.094 114.554 0.027 0.000 3.487 117 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 117 T C 0.287 175.014 174.700 0.044 0.000 1.004 117 T CA -0.375 61.730 62.100 0.008 0.000 0.977 117 T CB -0.287 68.579 68.868 -0.003 0.000 1.180 117 T HN -0.038 nan 8.240 nan 0.000 0.490 118 I N 1.500 122.112 120.570 0.069 0.000 2.649 118 I HA 0.438 4.608 4.170 -0.000 0.000 0.275 118 I C -0.874 175.312 176.117 0.114 0.000 1.153 118 I CA -0.530 60.834 61.300 0.106 0.000 1.069 118 I CB 1.520 39.594 38.000 0.123 0.000 1.227 118 I HN 0.122 nan 8.210 nan 0.000 0.505 119 Q N 3.147 123.033 119.800 0.143 0.000 2.433 119 Q HA 0.656 4.996 4.340 -0.000 0.000 0.279 119 Q C -0.409 175.748 176.000 0.263 0.000 1.105 119 Q CA -0.533 55.390 55.803 0.200 0.000 0.815 119 Q CB 2.260 31.152 28.738 0.256 0.000 1.403 119 Q HN 0.567 nan 8.270 nan 0.000 0.435 120 T N -0.447 114.237 114.554 0.217 0.000 2.925 120 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 120 T C 0.077 174.849 174.700 0.119 0.000 1.021 120 T CA -0.781 61.422 62.100 0.172 0.000 1.042 120 T CB 0.374 69.299 68.868 0.096 0.000 1.037 120 T HN 0.508 nan 8.240 nan 0.000 0.481 121 I N -0.050 120.534 120.570 0.023 0.000 2.581 121 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 121 I C 0.273 176.302 176.117 -0.146 0.000 1.047 121 I CA -0.853 60.330 61.300 -0.194 0.000 1.374 121 I CB 0.086 37.923 38.000 -0.273 0.000 1.423 121 I HN 0.593 nan 8.210 nan 0.000 0.549 122 C N 6.505 125.684 119.300 -0.202 0.000 2.540 122 C HA 0.382 4.842 4.460 -0.000 0.000 0.377 122 C C 0.412 175.332 174.990 -0.116 0.000 1.274 122 C CA -0.617 58.321 59.018 -0.134 0.000 1.718 122 C CB -1.658 26.000 27.740 -0.135 0.000 2.391 122 C HN 0.504 nan 8.230 nan 0.000 0.565 123 L N 8.269 129.443 121.223 -0.083 0.000 2.513 123 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 123 L C -0.946 175.881 176.870 -0.073 0.000 1.187 123 L CA -0.402 54.397 54.840 -0.069 0.000 0.895 123 L CB -0.669 41.354 42.059 -0.060 0.000 1.147 123 L HN 0.478 nan 8.230 nan 0.000 0.483 124 P HA 0.216 nan 4.420 nan 0.000 0.302 124 P C -0.768 176.481 177.300 -0.085 0.000 1.301 124 P CA -0.565 62.494 63.100 -0.069 0.000 0.745 124 P CB 0.539 32.206 31.700 -0.054 0.000 1.331 125 S N -1.035 114.608 115.700 -0.097 0.000 2.549 125 S HA 0.232 4.702 4.470 -0.000 0.000 0.297 125 S C 1.146 175.591 174.600 -0.259 0.000 1.115 125 S CA -0.459 57.645 58.200 -0.159 0.000 1.059 125 S CB 1.059 64.186 63.200 -0.122 0.000 1.046 125 S HN 0.410 nan 8.310 nan 0.000 0.506 126 M N 1.592 120.946 119.600 -0.411 0.000 2.204 126 M HA -0.292 4.188 4.480 -0.000 0.000 0.242 126 M C 0.594 176.580 176.300 -0.523 0.000 1.089 126 M CA 2.351 57.315 55.300 -0.559 0.000 1.049 126 M CB -0.484 31.655 32.600 -0.768 0.000 1.354 126 M HN 0.913 nan 8.290 nan 0.000 0.391 127 Y N -5.185 115.024 120.300 -0.152 0.000 2.795 127 Y HA 0.457 5.007 4.550 -0.000 0.000 0.274 127 Y C 0.105 175.936 175.900 -0.116 0.000 1.035 127 Y CA -1.537 56.445 58.100 -0.197 0.000 1.252 127 Y CB -1.618 36.747 38.460 -0.158 0.000 1.399 127 Y HN 0.133 nan 8.280 nan 0.000 0.579 128 N N 2.974 121.793 118.700 0.198 0.000 2.440 128 N HA 0.152 4.892 4.740 -0.000 0.000 0.265 128 N C -1.175 174.367 175.510 0.053 0.000 1.239 128 N CA 0.784 53.912 53.050 0.129 0.000 0.909 128 N CB 0.307 38.832 38.487 0.063 0.000 1.066 128 N HN 0.271 nan 8.380 nan 0.000 0.474 129 D N 3.020 123.450 120.400 0.050 0.000 2.756 129 D HA 0.297 4.937 4.640 -0.000 0.000 0.226 129 D C -2.459 173.849 176.300 0.013 0.000 1.186 129 D CA -0.962 53.059 54.000 0.034 0.000 0.845 129 D CB 1.641 42.480 40.800 0.065 0.000 1.610 129 D HN 0.370 nan 8.370 nan 0.000 0.465 130 P HA 0.053 nan 4.420 nan 0.000 0.269 130 P C -0.321 176.955 177.300 -0.040 0.000 1.215 130 P CA -0.082 62.997 63.100 -0.035 0.000 0.780 130 P CB 0.617 32.288 31.700 -0.048 0.000 0.898 131 Q N 1.555 121.293 119.800 -0.104 0.000 2.332 131 Q HA 0.179 4.519 4.340 -0.000 0.000 0.263 131 Q C 0.108 175.947 176.000 -0.267 0.000 0.979 131 Q CA -0.406 55.281 55.803 -0.194 0.000 0.885 131 Q CB 0.162 28.698 28.738 -0.336 0.000 1.218 131 Q HN 0.411 nan 8.270 nan 0.000 0.405 132 F N 0.051 120.005 119.950 0.008 0.000 2.637 132 F HA 0.145 4.672 4.527 -0.000 0.000 0.372 132 F C 1.241 177.044 175.800 0.006 0.000 1.107 132 F CA 0.679 58.685 58.000 0.010 0.000 1.325 132 F CB -0.145 38.863 39.000 0.014 0.000 1.016 132 F HN 0.798 nan 8.300 nan 0.000 0.593 133 G N 1.423 110.288 108.800 0.108 0.000 2.345 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 133 G C 0.423 175.306 174.900 -0.028 0.000 1.058 133 G CA -0.122 44.999 45.100 0.036 0.000 0.632 133 G HN 1.004 nan 8.290 nan 0.000 0.508 134 T N 2.018 116.522 114.554 -0.083 0.000 2.854 134 T HA 0.411 4.761 4.350 -0.000 0.000 0.336 134 T C 0.523 175.204 174.700 -0.032 0.000 1.095 134 T CA 1.148 63.208 62.100 -0.067 0.000 1.118 134 T CB 0.890 69.712 68.868 -0.076 0.000 1.025 134 T HN 0.551 nan 8.240 nan 0.000 0.549 135 S N 0.366 116.048 115.700 -0.030 0.000 2.472 135 S HA 0.641 5.111 4.470 -0.000 0.000 0.303 135 S C -0.306 174.278 174.600 -0.028 0.000 1.099 135 S CA -0.821 57.368 58.200 -0.018 0.000 1.077 135 S CB 0.849 64.044 63.200 -0.008 0.000 1.031 135 S HN 0.824 nan 8.310 nan 0.000 0.487 136 c N 1.553 120.135 118.600 -0.031 0.000 3.318 136 c HA 0.783 5.353 4.570 -0.000 0.000 0.329 136 c C -0.772 173.305 174.090 -0.022 0.000 1.449 136 c CA -0.939 55.366 56.329 -0.041 0.000 1.397 136 c CB 1.763 44.223 42.510 -0.084 0.000 1.810 136 c HN 0.977 nan 8.230 nan 0.000 0.449 137 E N 0.903 121.098 120.200 -0.007 0.000 2.369 137 E HA 0.805 5.155 4.350 -0.000 0.000 0.270 137 E C -1.673 174.956 176.600 0.048 0.000 0.909 137 E CA -0.518 55.898 56.400 0.026 0.000 0.775 137 E CB 2.030 31.761 29.700 0.051 0.000 1.270 137 E HN 0.775 nan 8.360 nan 0.000 0.445 138 I N -1.276 119.336 120.570 0.070 0.000 2.647 138 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 138 I C -0.641 175.537 176.117 0.101 0.000 1.078 138 I CA -0.815 60.551 61.300 0.111 0.000 1.048 138 I CB 2.283 40.363 38.000 0.133 0.000 1.239 138 I HN 0.646 nan 8.210 nan 0.000 0.421 139 T N 1.077 115.721 114.554 0.149 0.000 2.907 139 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 139 T C -0.174 174.622 174.700 0.160 0.000 1.043 139 T CA -0.692 61.450 62.100 0.069 0.000 1.003 139 T CB 1.959 70.830 68.868 0.005 0.000 1.084 139 T HN 1.436 nan 8.240 nan 0.000 0.483 140 G N 0.128 108.888 108.800 -0.067 0.000 2.340 140 G HA2 0.421 4.381 3.960 -0.000 0.000 0.298 140 G HA3 0.421 4.381 3.960 -0.000 0.000 0.298 140 G C -0.662 174.156 174.900 -0.138 0.000 1.498 140 G CA -0.811 44.289 45.100 0.000 0.000 0.847 140 G HN 0.456 nan 8.290 nan 0.000 0.594 141 F N 1.311 121.257 119.950 -0.007 0.000 2.335 141 F HA 0.262 4.789 4.527 -0.000 0.000 0.296 141 F C 2.420 178.083 175.800 -0.228 0.000 1.091 141 F CA 0.558 58.468 58.000 -0.149 0.000 1.399 141 F CB -0.466 38.346 39.000 -0.314 0.000 1.067 141 F HN 0.685 nan 8.300 nan 0.000 0.520 142 G N 0.858 109.618 108.800 -0.068 0.000 2.902 142 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.240 142 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.240 142 G C 0.068 174.879 174.900 -0.148 0.000 1.244 142 G CA -0.574 44.325 45.100 -0.336 0.000 0.862 142 G HN 0.180 nan 8.290 nan 0.000 0.603 143 K N 0.260 120.633 120.400 -0.045 0.000 2.579 143 K HA -0.104 4.216 4.320 -0.000 0.000 0.277 143 K C 0.841 177.477 176.600 0.060 0.000 0.985 143 K CA 0.865 57.224 56.287 0.120 0.000 1.088 143 K CB 0.587 33.192 32.500 0.175 0.000 0.836 143 K HN 0.642 nan 8.250 nan 0.000 0.487 144 E N 1.292 121.529 120.200 0.060 0.000 2.465 144 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 144 E C -0.168 176.464 176.600 0.054 0.000 1.053 144 E CA -0.059 56.357 56.400 0.027 0.000 0.869 144 E CB 0.183 29.890 29.700 0.011 0.000 0.977 144 E HN 0.389 nan 8.360 nan 0.000 0.483 145 N N -1.005 117.740 118.700 0.076 0.000 3.217 145 N HA -0.066 4.674 4.740 -0.000 0.000 0.236 145 N C 0.202 175.769 175.510 0.094 0.000 1.136 145 N CA 0.054 53.159 53.050 0.091 0.000 0.997 145 N CB 0.936 39.475 38.487 0.087 0.000 1.658 145 N HN -0.109 nan 8.380 nan 0.000 0.527 146 S N 0.220 115.971 115.700 0.085 0.000 2.481 146 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 146 S C 1.571 176.225 174.600 0.089 0.000 0.996 146 S CA 1.823 60.069 58.200 0.077 0.000 0.942 146 S CB -0.570 62.655 63.200 0.043 0.000 0.768 146 S HN 0.770 nan 8.310 nan 0.000 0.520 147 T N -0.999 113.614 114.554 0.099 0.000 2.976 147 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 147 T C 0.241 175.049 174.700 0.179 0.000 1.051 147 T CA 0.121 62.295 62.100 0.123 0.000 1.141 147 T CB -0.850 68.091 68.868 0.122 0.000 0.881 147 T HN 0.200 nan 8.240 nan 0.000 0.461 148 D N 2.154 122.634 120.400 0.133 0.000 2.622 148 D HA -0.040 4.600 4.640 -0.000 0.000 0.227 148 D C 0.433 176.831 176.300 0.164 0.000 1.159 148 D CA 0.520 54.557 54.000 0.062 0.000 0.865 148 D CB 0.230 41.040 40.800 0.017 0.000 1.207 148 D HN 0.564 nan 8.370 nan 0.000 0.492 149 Y N -0.283 120.046 120.300 0.049 0.000 2.462 149 Y HA 0.318 4.868 4.550 -0.000 0.000 0.261 149 Y C 0.259 176.147 175.900 -0.020 0.000 1.146 149 Y CA -0.529 57.578 58.100 0.012 0.000 1.283 149 Y CB 0.063 38.525 38.460 0.003 0.000 1.090 149 Y HN 0.078 nan 8.280 nan 0.000 0.526 150 L N 0.236 121.414 121.223 -0.075 0.000 2.341 150 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 150 L C -0.950 176.030 176.870 0.182 0.000 1.009 150 L CA -1.505 53.314 54.840 -0.035 0.000 0.819 150 L CB 1.434 43.440 42.059 -0.089 0.000 1.323 150 L HN -0.024 nan 8.230 nan 0.000 0.425 151 Y N 2.301 122.623 120.300 0.037 0.000 2.387 151 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 151 Y C -1.648 174.278 175.900 0.043 0.000 1.133 151 Y CA -3.261 54.877 58.100 0.063 0.000 1.152 151 Y CB 0.387 38.898 38.460 0.085 0.000 1.215 151 Y HN 0.360 nan 8.280 nan 0.000 0.466 152 P HA 0.066 nan 4.420 nan 0.000 0.272 152 P C -0.061 177.329 177.300 0.151 0.000 1.240 152 P CA -0.127 63.074 63.100 0.167 0.000 0.791 152 P CB 1.141 32.927 31.700 0.142 0.000 0.978 153 E N -0.246 120.035 120.200 0.135 0.000 2.230 153 E HA -0.051 4.298 4.350 -0.000 0.000 0.192 153 E C 0.553 177.203 176.600 0.083 0.000 0.987 153 E CA 0.806 57.238 56.400 0.053 0.000 0.841 153 E CB -0.200 29.518 29.700 0.029 0.000 0.783 153 E HN 0.279 nan 8.360 nan 0.000 0.481 154 Q N 0.610 120.551 119.800 0.236 0.000 2.316 154 Q HA 0.370 4.710 4.340 -0.000 0.000 0.264 154 Q C -0.930 175.314 176.000 0.406 0.000 0.987 154 Q CA -1.083 54.908 55.803 0.314 0.000 0.852 154 Q CB 1.323 30.209 28.738 0.247 0.000 1.287 154 Q HN 0.243 nan 8.270 nan 0.000 0.448 155 L N 2.773 124.206 121.223 0.349 0.000 2.558 155 L HA 0.014 4.354 4.340 -0.000 0.000 0.301 155 L C -0.588 176.243 176.870 -0.065 0.000 1.267 155 L CA 1.431 56.219 54.840 -0.086 0.000 0.854 155 L CB 0.192 41.951 42.059 -0.501 0.000 1.103 155 L HN 0.750 nan 8.230 nan 0.000 0.522 156 K N 3.667 123.941 120.400 -0.209 0.000 2.261 156 K HA 0.771 5.091 4.320 -0.000 0.000 0.242 156 K C -1.182 175.314 176.600 -0.172 0.000 1.083 156 K CA -0.942 55.215 56.287 -0.217 0.000 0.880 156 K CB 2.118 34.442 32.500 -0.293 0.000 1.353 156 K HN 0.705 nan 8.250 nan 0.000 0.486 157 M N 0.380 119.902 119.600 -0.130 0.000 2.660 157 M HA 0.258 4.738 4.480 -0.000 0.000 0.281 157 M C -2.025 174.252 176.300 -0.039 0.000 1.131 157 M CA -0.177 55.085 55.300 -0.063 0.000 0.858 157 M CB 2.382 34.952 32.600 -0.050 0.000 1.732 157 M HN 0.668 nan 8.290 nan 0.000 0.516 158 T N 1.526 116.078 114.554 -0.003 0.000 2.733 158 T HA 0.659 5.009 4.350 -0.000 0.000 0.312 158 T C -1.904 172.810 174.700 0.024 0.000 1.590 158 T CA -0.184 61.919 62.100 0.006 0.000 1.005 158 T CB 1.499 70.371 68.868 0.006 0.000 1.528 158 T HN 1.200 nan 8.240 nan 0.000 0.496 159 V N 0.415 120.342 119.914 0.023 0.000 2.630 159 V HA 1.005 5.125 4.120 -0.000 0.000 0.305 159 V C -0.636 175.476 176.094 0.030 0.000 1.046 159 V CA -0.659 61.655 62.300 0.023 0.000 0.934 159 V CB 1.423 33.256 31.823 0.017 0.000 1.003 159 V HN 0.767 nan 8.190 nan 0.000 0.451 160 V N 3.568 123.496 119.914 0.024 0.000 2.733 160 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 160 V C -0.083 176.023 176.094 0.020 0.000 1.084 160 V CA -0.718 61.604 62.300 0.037 0.000 0.905 160 V CB 2.120 33.976 31.823 0.055 0.000 1.010 160 V HN 1.100 nan 8.190 nan 0.000 0.424 161 K N 4.416 124.839 120.400 0.038 0.000 2.258 161 K HA 0.430 4.749 4.320 -0.000 0.000 0.264 161 K C -0.851 175.776 176.600 0.044 0.000 1.007 161 K CA -0.450 55.860 56.287 0.037 0.000 0.941 161 K CB 0.749 33.282 32.500 0.056 0.000 0.966 161 K HN 0.381 nan 8.250 nan 0.000 0.480 162 L N 2.996 124.243 121.223 0.041 0.000 2.350 162 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 162 L C -0.204 176.736 176.870 0.116 0.000 1.099 162 L CA 0.220 55.093 54.840 0.055 0.000 0.808 162 L CB 0.802 42.878 42.059 0.029 0.000 1.149 162 L HN 0.452 nan 8.230 nan 0.000 0.442 163 I N 1.572 122.214 120.570 0.119 0.000 2.509 163 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 163 I C 0.019 176.210 176.117 0.124 0.000 1.020 163 I CA -0.782 60.596 61.300 0.130 0.000 1.088 163 I CB 2.049 40.125 38.000 0.127 0.000 1.267 163 I HN 0.619 nan 8.210 nan 0.000 0.430 164 S N 3.806 119.570 115.700 0.107 0.000 2.549 164 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 164 S C 1.147 175.795 174.600 0.081 0.000 1.321 164 S CA -0.282 57.972 58.200 0.091 0.000 1.054 164 S CB 0.658 63.839 63.200 -0.032 0.000 0.899 164 S HN 0.714 nan 8.310 nan 0.000 0.497 165 H N 3.677 122.767 119.070 0.034 0.000 2.496 165 H HA -0.129 4.427 4.556 -0.000 0.000 0.296 165 H C 1.738 177.066 175.328 0.000 0.000 1.107 165 H CA 2.072 58.141 56.048 0.035 0.000 1.263 165 H CB 0.103 29.891 29.762 0.043 0.000 1.369 165 H HN 0.761 nan 8.280 nan 0.000 0.541 166 R N 0.112 120.690 120.500 0.130 0.000 2.055 166 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 166 R C 2.481 178.745 176.300 -0.059 0.000 1.135 166 R CA 1.236 57.358 56.100 0.036 0.000 0.959 166 R CB -0.256 30.018 30.300 -0.043 0.000 0.854 166 R HN 0.378 nan 8.270 nan 0.000 0.431 167 E N 0.526 120.651 120.200 -0.125 0.000 2.106 167 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 167 E C 0.428 176.806 176.600 -0.370 0.000 0.984 167 E CA 0.767 57.010 56.400 -0.262 0.000 0.806 167 E CB 0.054 29.605 29.700 -0.248 0.000 0.750 167 E HN 0.230 nan 8.360 nan 0.000 0.458 168 c N 1.512 120.021 118.600 -0.152 0.000 2.694 168 c HA 0.230 4.800 4.570 -0.000 0.000 0.455 168 c C 0.166 174.262 174.090 0.010 0.000 1.293 168 c CA 0.038 56.364 56.329 -0.005 0.000 1.614 168 c CB -1.673 40.887 42.510 0.084 0.000 2.015 168 c HN 0.347 nan 8.230 nan 0.000 0.608 169 Q N -0.337 119.441 119.800 -0.036 0.000 3.214 169 Q HA 0.150 4.490 4.340 -0.000 0.000 0.277 169 Q C 0.552 176.564 176.000 0.019 0.000 0.737 169 Q CA -0.237 55.583 55.803 0.029 0.000 0.971 169 Q CB -0.155 28.606 28.738 0.038 0.000 1.528 169 Q HN 0.754 nan 8.270 nan 0.000 0.375 170 H N -1.606 117.559 119.070 0.158 0.000 3.212 170 H HA -0.322 4.234 4.556 -0.000 0.000 0.320 170 H C -0.036 175.375 175.328 0.137 0.000 0.904 170 H CA 2.283 58.434 56.048 0.171 0.000 1.212 170 H CB -0.698 29.183 29.762 0.198 0.000 1.384 170 H HN 0.459 nan 8.280 nan 0.000 0.346 171 Y N -2.061 118.208 120.300 -0.052 0.000 3.155 171 Y HA 0.235 4.785 4.550 -0.000 0.000 0.362 171 Y C 1.128 176.854 175.900 -0.290 0.000 1.103 171 Y CA -0.450 57.479 58.100 -0.285 0.000 1.328 171 Y CB -0.605 37.709 38.460 -0.244 0.000 1.195 171 Y HN -0.085 nan 8.280 nan 0.000 0.801 172 Y N 0.745 121.207 120.300 0.269 0.000 2.681 172 Y HA 0.421 4.971 4.550 -0.000 0.000 0.267 172 Y C 1.199 177.189 175.900 0.150 0.000 1.166 172 Y CA -0.595 57.629 58.100 0.207 0.000 1.209 172 Y CB -0.159 38.478 38.460 0.295 0.000 1.161 172 Y HN 0.622 nan 8.280 nan 0.000 0.534 173 G N 1.144 110.079 108.800 0.224 0.000 2.549 173 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.338 173 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.338 173 G C 1.411 176.398 174.900 0.144 0.000 1.342 173 G CA 0.890 46.081 45.100 0.151 0.000 0.935 173 G HN 0.637 nan 8.290 nan 0.000 0.534 174 S N -0.055 115.712 115.700 0.111 0.000 2.595 174 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 174 S C 1.627 176.295 174.600 0.115 0.000 0.974 174 S CA 1.696 59.959 58.200 0.105 0.000 0.942 174 S CB 0.061 63.307 63.200 0.076 0.000 0.766 174 S HN 0.600 nan 8.310 nan 0.000 0.536 175 E N 1.274 121.560 120.200 0.144 0.000 2.072 175 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 175 E C 0.316 177.062 176.600 0.243 0.000 0.985 175 E CA 0.616 57.113 56.400 0.163 0.000 0.801 175 E CB -0.249 29.554 29.700 0.172 0.000 0.750 175 E HN 0.431 nan 8.360 nan 0.000 0.452 176 V N 3.862 123.909 119.914 0.222 0.000 2.397 176 V HA 0.023 4.143 4.120 -0.000 0.000 0.262 176 V C 0.710 176.816 176.094 0.021 0.000 1.047 176 V CA -0.022 62.343 62.300 0.109 0.000 1.003 176 V CB 0.295 32.105 31.823 -0.022 0.000 1.037 176 V HN 0.207 nan 8.190 nan 0.000 0.480 177 T N 0.992 115.623 114.554 0.127 0.000 2.862 177 T HA 0.221 4.571 4.350 -0.000 0.000 0.276 177 T C 1.389 176.264 174.700 0.293 0.000 0.974 177 T CA 0.130 62.357 62.100 0.211 0.000 0.966 177 T CB 1.268 70.228 68.868 0.153 0.000 1.072 177 T HN 0.706 nan 8.240 nan 0.000 0.538 178 T N -2.212 112.491 114.554 0.250 0.000 3.072 178 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 178 T C 0.915 175.555 174.700 -0.100 0.000 1.127 178 T CA 0.288 62.453 62.100 0.108 0.000 1.107 178 T CB -0.496 68.319 68.868 -0.088 0.000 0.910 178 T HN 0.718 nan 8.240 nan 0.000 0.513 179 K N 2.095 122.440 120.400 -0.091 0.000 2.577 179 K HA 0.445 4.765 4.320 -0.000 0.000 0.210 179 K C 0.223 176.926 176.600 0.171 0.000 1.048 179 K CA -0.366 55.858 56.287 -0.105 0.000 1.188 179 K CB -0.533 31.891 32.500 -0.126 0.000 0.910 179 K HN 0.657 nan 8.250 nan 0.000 0.483 180 M N -0.958 118.734 119.600 0.152 0.000 2.325 180 M HA 0.415 4.895 4.480 -0.000 0.000 0.285 180 M C -1.667 174.703 176.300 0.115 0.000 1.119 180 M CA -0.941 54.445 55.300 0.144 0.000 0.959 180 M CB 1.541 34.202 32.600 0.103 0.000 1.737 180 M HN -0.122 nan 8.290 nan 0.000 0.486 181 L N 1.959 123.260 121.223 0.130 0.000 2.343 181 L HA 0.741 5.081 4.340 -0.000 0.000 0.275 181 L C -0.551 176.401 176.870 0.137 0.000 1.056 181 L CA -0.495 54.418 54.840 0.122 0.000 0.804 181 L CB 1.903 44.017 42.059 0.093 0.000 1.203 181 L HN 0.832 nan 8.230 nan 0.000 0.440 182 c N 1.684 120.350 118.600 0.109 0.000 2.470 182 c HA 0.997 5.567 4.570 -0.000 0.000 0.341 182 c C 0.121 174.301 174.090 0.149 0.000 1.190 182 c CA -0.435 55.972 56.329 0.129 0.000 1.904 182 c CB 1.372 43.946 42.510 0.107 0.000 2.354 182 c HN 0.944 nan 8.230 nan 0.000 0.509 183 A N 0.603 123.537 122.820 0.189 0.000 2.590 183 A HA 0.889 5.209 4.320 -0.000 0.000 0.294 183 A C -0.779 176.901 177.584 0.161 0.000 1.046 183 A CA 0.399 52.524 52.037 0.148 0.000 0.684 183 A CB 0.526 19.571 19.000 0.075 0.000 1.279 183 A HN 1.860 nan 8.150 nan 0.000 0.415 184 A N 0.052 122.949 122.820 0.129 0.000 4.729 184 A HA 0.650 4.970 4.320 -0.000 0.000 0.170 184 A C 0.856 178.502 177.584 0.104 0.000 0.741 184 A CA 0.535 52.646 52.037 0.123 0.000 0.936 184 A CB -0.667 18.407 19.000 0.123 0.000 1.982 184 A HN 0.780 nan 8.150 nan 0.000 0.938 185 Q N -1.619 118.236 119.800 0.091 0.000 1.967 185 Q HA -0.156 4.184 4.340 -0.000 0.000 0.210 185 Q C 0.082 176.230 176.000 0.248 0.000 1.005 185 Q CA 2.548 58.434 55.803 0.139 0.000 0.862 185 Q CB -0.043 28.770 28.738 0.124 0.000 0.939 185 Q HN 0.846 nan 8.270 nan 0.000 0.417 186 W N -0.904 120.402 121.300 0.010 0.000 3.164 186 W HA 0.398 5.058 4.660 -0.000 0.000 0.311 186 W C -1.192 175.336 176.519 0.014 0.000 1.080 186 W CA -0.767 56.585 57.345 0.011 0.000 1.231 186 W CB 0.260 29.723 29.460 0.006 0.000 1.060 186 W HN -0.114 nan 8.180 nan 0.000 0.358 187 K N 2.184 122.636 120.400 0.086 0.000 2.604 187 K HA 0.248 4.568 4.320 -0.000 0.000 0.201 187 K C -0.073 176.562 176.600 0.059 0.000 1.733 187 K CA 0.604 56.863 56.287 -0.047 0.000 1.115 187 K CB 1.431 33.880 32.500 -0.085 0.000 1.532 187 K HN 0.207 nan 8.250 nan 0.000 0.595 188 T N -0.439 114.182 114.554 0.112 0.000 2.843 188 T HA 0.587 4.937 4.350 -0.000 0.000 0.302 188 T C -2.301 172.474 174.700 0.125 0.000 1.232 188 T CA -0.389 61.769 62.100 0.095 0.000 1.009 188 T CB 1.528 70.430 68.868 0.055 0.000 1.254 188 T HN 0.102 nan 8.240 nan 0.000 0.504 189 D N -0.097 120.367 120.400 0.107 0.000 3.064 189 D HA 0.224 4.864 4.640 -0.000 0.000 0.288 189 D C -0.541 175.813 176.300 0.090 0.000 1.140 189 D CA -0.261 53.806 54.000 0.111 0.000 0.725 189 D CB 0.821 41.688 40.800 0.113 0.000 1.295 189 D HN 0.554 nan 8.370 nan 0.000 0.448 190 S N -0.430 115.322 115.700 0.085 0.000 2.607 190 S HA 0.807 5.277 4.470 -0.000 0.000 0.272 190 S C 0.260 174.876 174.600 0.027 0.000 1.166 190 S CA -0.376 57.860 58.200 0.060 0.000 1.021 190 S CB 1.440 64.671 63.200 0.053 0.000 1.113 190 S HN 0.805 nan 8.310 nan 0.000 0.531 191 c N -1.167 117.440 118.600 0.012 0.000 3.241 191 c HA 0.341 4.911 4.570 -0.000 0.000 0.354 191 c C -1.725 172.372 174.090 0.012 0.000 1.462 191 c CA -0.600 55.737 56.329 0.013 0.000 1.169 191 c CB 0.134 42.667 42.510 0.038 0.000 1.618 191 c HN 0.885 nan 8.230 nan 0.000 0.429 192 Q N 0.694 120.518 119.800 0.040 0.000 2.286 192 Q HA 0.427 4.767 4.340 -0.000 0.000 0.290 192 Q C 1.024 177.058 176.000 0.057 0.000 1.049 192 Q CA 2.176 58.022 55.803 0.071 0.000 0.923 192 Q CB 0.300 29.118 28.738 0.134 0.000 1.183 192 Q HN 1.690 nan 8.270 nan 0.000 0.383 193 G N 2.411 111.239 108.800 0.048 0.000 2.234 193 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 193 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 193 G C 0.560 175.485 174.900 0.042 0.000 0.997 193 G CA 0.209 45.284 45.100 -0.041 0.000 0.623 193 G HN 0.637 nan 8.290 nan 0.000 0.514 194 D N 1.063 121.484 120.400 0.036 0.000 2.249 194 D HA 0.150 4.790 4.640 -0.000 0.000 0.205 194 D C 1.534 177.864 176.300 0.051 0.000 0.962 194 D CA 0.898 54.946 54.000 0.081 0.000 0.860 194 D CB -0.142 40.694 40.800 0.060 0.000 0.955 194 D HN 0.393 nan 8.370 nan 0.000 0.505 195 S N -0.447 115.260 115.700 0.011 0.000 2.571 195 S HA 0.237 4.707 4.470 -0.000 0.000 0.298 195 S C 1.584 176.133 174.600 -0.085 0.000 1.280 195 S CA 0.910 59.107 58.200 -0.004 0.000 1.052 195 S CB 0.732 64.002 63.200 0.118 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 1.901 110.634 108.800 -0.112 0.000 2.253 196 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.251 196 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.251 196 G C 0.387 175.184 174.900 -0.172 0.000 0.998 196 G CA -0.036 44.957 45.100 -0.179 0.000 0.621 196 G HN 1.172 nan 8.290 nan 0.000 0.524 197 G N 0.623 109.355 108.800 -0.114 0.000 2.503 197 G HA2 0.586 4.546 3.960 -0.000 0.000 0.257 197 G HA3 0.586 4.546 3.960 -0.000 0.000 0.257 197 G C -2.293 172.614 174.900 0.012 0.000 1.214 197 G CA -0.568 44.463 45.100 -0.115 0.000 0.839 197 G HN 0.284 nan 8.290 nan 0.000 0.559 198 P HA 0.208 nan 4.420 nan 0.000 0.281 198 P C -0.315 177.056 177.300 0.119 0.000 1.249 198 P CA -0.696 62.465 63.100 0.101 0.000 0.810 198 P CB 1.254 33.045 31.700 0.152 0.000 1.008 199 L N 3.265 124.510 121.223 0.038 0.000 2.322 199 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 199 L C -1.255 175.576 176.870 -0.064 0.000 1.036 199 L CA -0.726 54.065 54.840 -0.080 0.000 0.807 199 L CB 1.468 43.322 42.059 -0.342 0.000 1.226 199 L HN 0.090 nan 8.230 nan 0.000 0.433 200 V N 4.106 123.988 119.914 -0.053 0.000 2.409 200 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 200 V C -0.481 175.571 176.094 -0.070 0.000 1.017 200 V CA -0.561 61.707 62.300 -0.054 0.000 0.841 200 V CB 1.409 33.257 31.823 0.042 0.000 1.003 200 V HN 0.878 nan 8.190 nan 0.000 0.426 201 c N 2.849 121.388 118.600 -0.100 0.000 2.441 201 c HA 0.664 5.234 4.570 -0.000 0.000 0.318 201 c C 0.555 174.587 174.090 -0.097 0.000 1.222 201 c CA -0.971 55.307 56.329 -0.085 0.000 1.474 201 c CB 1.509 43.972 42.510 -0.080 0.000 2.125 201 c HN 0.871 nan 8.230 nan 0.000 0.479 202 S N 2.877 118.531 115.700 -0.075 0.000 2.416 202 S HA 0.617 5.087 4.470 -0.000 0.000 0.287 202 S C -0.766 173.797 174.600 -0.062 0.000 1.139 202 S CA -0.367 57.788 58.200 -0.075 0.000 1.058 202 S CB 0.033 63.204 63.200 -0.050 0.000 0.967 202 S HN 0.664 nan 8.310 nan 0.000 0.495 203 L N 3.329 124.512 121.223 -0.067 0.000 2.325 203 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 203 L C 0.137 176.979 176.870 -0.047 0.000 1.004 203 L CA -0.423 54.386 54.840 -0.053 0.000 0.823 203 L CB 1.255 43.284 42.059 -0.050 0.000 1.236 203 L HN 0.854 nan 8.230 nan 0.000 0.415 204 Q N 2.682 122.459 119.800 -0.037 0.000 2.464 204 Q HA -0.208 4.132 4.340 -0.000 0.000 0.286 204 Q C 0.981 176.963 176.000 -0.029 0.000 1.343 204 Q CA 0.557 56.342 55.803 -0.030 0.000 0.772 204 Q CB -1.458 27.263 28.738 -0.028 0.000 1.160 204 Q HN 1.200 nan 8.270 nan 0.000 0.422 205 G N -0.522 108.261 108.800 -0.029 0.000 2.284 205 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 205 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 205 G C 0.085 174.968 174.900 -0.028 0.000 0.997 205 G CA 0.686 45.772 45.100 -0.023 0.000 0.621 205 G HN 0.243 nan 8.290 nan 0.000 0.534 206 R N 0.391 120.866 120.500 -0.042 0.000 2.428 206 R HA 0.607 4.947 4.340 -0.000 0.000 0.294 206 R C 0.586 176.830 176.300 -0.094 0.000 1.000 206 R CA -0.761 55.303 56.100 -0.059 0.000 0.960 206 R CB 0.670 30.933 30.300 -0.061 0.000 1.076 206 R HN 0.308 nan 8.270 nan 0.000 0.475 207 M N 2.818 122.337 119.600 -0.136 0.000 2.120 207 M HA 0.175 4.655 4.480 -0.000 0.000 0.354 207 M C 0.105 176.230 176.300 -0.293 0.000 1.287 207 M CA -0.022 55.148 55.300 -0.217 0.000 1.103 207 M CB 0.812 33.246 32.600 -0.277 0.000 1.623 207 M HN 0.572 nan 8.290 nan 0.000 0.471 208 T N 0.525 114.938 114.554 -0.236 0.000 2.912 208 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 208 T C -0.023 174.549 174.700 -0.214 0.000 1.030 208 T CA -0.991 60.981 62.100 -0.213 0.000 1.020 208 T CB 2.002 70.791 68.868 -0.132 0.000 1.056 208 T HN 0.669 nan 8.240 nan 0.000 0.480 209 L N 3.158 124.270 121.223 -0.186 0.000 2.505 209 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 209 L C 1.110 177.933 176.870 -0.079 0.000 1.211 209 L CA 0.036 54.795 54.840 -0.136 0.000 1.059 209 L CB -0.313 41.688 42.059 -0.096 0.000 1.340 209 L HN 0.954 nan 8.230 nan 0.000 0.447 210 T N 2.302 116.804 114.554 -0.087 0.000 2.777 210 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 210 T C 0.766 175.449 174.700 -0.030 0.000 1.040 210 T CA 1.048 63.110 62.100 -0.063 0.000 1.141 210 T CB 0.113 68.925 68.868 -0.093 0.000 0.868 210 T HN 0.730 nan 8.240 nan 0.000 0.444 211 G N -0.536 108.237 108.800 -0.045 0.000 2.649 211 G HA2 0.655 4.615 3.960 -0.000 0.000 0.290 211 G HA3 0.655 4.615 3.960 -0.000 0.000 0.290 211 G C -1.851 173.083 174.900 0.056 0.000 1.426 211 G CA -0.884 44.226 45.100 0.017 0.000 0.794 211 G HN 0.244 nan 8.290 nan 0.000 0.483 212 I N 0.098 120.748 120.570 0.133 0.000 2.646 212 I HA 0.400 4.570 4.170 -0.000 0.000 0.299 212 I C 0.014 176.264 176.117 0.222 0.000 1.036 212 I CA -1.167 60.202 61.300 0.116 0.000 1.074 212 I CB 2.397 40.404 38.000 0.011 0.000 1.258 212 I HN 0.188 nan 8.210 nan 0.000 0.430 213 V N 3.662 123.678 119.914 0.171 0.000 2.686 213 V HA 0.183 4.303 4.120 -0.000 0.000 0.295 213 V C 0.655 176.677 176.094 -0.121 0.000 1.055 213 V CA 0.386 62.669 62.300 -0.028 0.000 1.050 213 V CB 1.202 33.005 31.823 -0.033 0.000 0.984 213 V HN 0.965 nan 8.190 nan 0.000 0.482 214 S N 3.313 118.851 115.700 -0.269 0.000 3.084 214 S HA 0.267 4.737 4.470 -0.000 0.000 0.262 214 S C -0.154 174.342 174.600 -0.174 0.000 1.081 214 S CA 0.054 58.163 58.200 -0.151 0.000 0.855 214 S CB 0.493 63.669 63.200 -0.041 0.000 0.857 214 S HN 0.925 nan 8.310 nan 0.000 0.449 215 W N -0.065 120.996 121.300 -0.399 0.000 2.799 215 W HA 0.567 5.227 4.660 -0.000 0.000 0.416 215 W C -0.835 175.493 176.519 -0.318 0.000 1.108 215 W CA -0.544 56.582 57.345 -0.364 0.000 1.169 215 W CB 0.368 29.651 29.460 -0.295 0.000 1.471 215 W HN 0.622 nan 8.180 nan 0.000 0.586 216 G N 1.123 110.208 108.800 0.474 0.000 2.384 216 G HA2 0.318 4.278 3.960 -0.000 0.000 0.300 216 G HA3 0.318 4.278 3.960 -0.000 0.000 0.300 216 G C -2.145 172.914 174.900 0.265 0.000 1.582 216 G CA -1.218 44.061 45.100 0.297 0.000 0.875 216 G HN 0.425 nan 8.290 nan 0.000 0.628 217 R N 0.753 121.413 120.500 0.267 0.000 2.248 217 R HA 0.634 4.973 4.340 -0.000 0.000 0.337 217 R C 0.852 177.222 176.300 0.116 0.000 1.106 217 R CA 0.802 57.010 56.100 0.180 0.000 0.959 217 R CB -0.074 30.393 30.300 0.279 0.000 1.075 217 R HN 2.275 nan 8.270 nan 0.000 0.480 221 A N 3.802 126.640 122.820 0.030 0.000 1.701 221 A HA -0.077 4.243 4.320 -0.000 0.000 0.223 221 A C -0.252 177.208 177.584 -0.205 0.000 1.303 221 A CA 1.503 53.594 52.037 0.091 0.000 0.689 221 A CB -1.239 17.952 19.000 0.318 0.000 1.177 221 A HN 1.006 nan 8.150 nan 0.000 0.227 222 L N 0.580 121.701 121.223 -0.170 0.000 3.119 222 L HA 0.356 4.696 4.340 -0.000 0.000 0.223 222 L C 0.742 177.531 176.870 -0.135 0.000 1.878 222 L CA -0.320 54.315 54.840 -0.342 0.000 2.294 222 L CB 0.034 41.921 42.059 -0.287 0.000 2.194 222 L HN 0.629 nan 8.230 nan 0.000 0.610 223 D N 1.307 121.520 120.400 -0.313 0.000 3.044 223 D HA -0.205 4.435 4.640 -0.000 0.000 0.205 223 D C -0.298 175.469 176.300 -0.889 0.000 1.166 223 D CA 1.143 54.643 54.000 -0.833 0.000 0.701 223 D CB -0.785 39.648 40.800 -0.612 0.000 1.028 223 D HN 0.094 nan 8.370 nan 0.000 0.396 224 K N -0.032 120.103 120.400 -0.443 0.000 2.592 224 K HA 0.341 4.661 4.320 -0.000 0.000 0.212 224 K C -2.591 174.021 176.600 0.021 0.000 1.013 224 K CA -1.612 54.520 56.287 -0.258 0.000 1.034 224 K CB 1.859 34.321 32.500 -0.063 0.000 1.292 224 K HN 0.009 nan 8.250 nan 0.000 0.521 225 P HA 0.098 nan 4.420 nan 0.000 0.274 225 P C 0.262 177.665 177.300 0.172 0.000 1.246 225 P CA -0.230 62.980 63.100 0.182 0.000 0.795 225 P CB 0.767 32.593 31.700 0.210 0.000 1.006 226 G N 0.267 109.112 108.800 0.075 0.000 2.356 226 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 226 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 226 G C -0.853 173.851 174.900 -0.326 0.000 1.145 226 G CA -0.286 44.720 45.100 -0.156 0.000 0.850 226 G HN 0.317 nan 8.290 nan 0.000 0.487 227 V N 2.237 121.661 119.914 -0.818 0.000 2.532 227 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 227 V C -0.762 174.795 176.094 -0.895 0.000 1.041 227 V CA -0.458 61.303 62.300 -0.898 0.000 0.926 227 V CB 0.944 31.664 31.823 -1.838 0.000 0.992 227 V HN 0.655 nan 8.190 nan 0.000 0.457 228 Y N 0.427 120.559 120.300 -0.281 0.000 2.634 228 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 228 Y C 0.484 176.348 175.900 -0.060 0.000 1.058 228 Y CA -1.262 56.755 58.100 -0.138 0.000 1.081 228 Y CB 1.471 39.886 38.460 -0.074 0.000 1.295 228 Y HN 0.453 nan 8.280 nan 0.000 0.487 229 T N 2.196 116.835 114.554 0.141 0.000 2.729 229 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 229 T C 0.123 174.956 174.700 0.221 0.000 0.928 229 T CA -0.707 61.477 62.100 0.141 0.000 1.045 229 T CB 0.031 68.879 68.868 -0.033 0.000 0.902 229 T HN 0.420 nan 8.240 nan 0.000 0.500 230 R N 4.172 124.855 120.500 0.304 0.000 2.459 230 R HA 0.120 4.460 4.340 -0.000 0.000 0.301 230 R C 1.094 177.628 176.300 0.389 0.000 1.286 230 R CA -0.255 56.020 56.100 0.293 0.000 1.046 230 R CB -0.263 30.214 30.300 0.296 0.000 1.071 230 R HN 0.574 nan 8.270 nan 0.000 0.512 231 V N 2.068 122.158 119.914 0.293 0.000 2.527 231 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 231 V C 2.097 178.325 176.094 0.222 0.000 1.081 231 V CA 1.927 64.413 62.300 0.309 0.000 1.092 231 V CB -0.714 31.200 31.823 0.151 0.000 0.673 231 V HN 0.666 nan 8.190 nan 0.000 0.470 232 S N -0.161 115.609 115.700 0.116 0.000 2.380 232 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 232 S C 1.875 176.393 174.600 -0.137 0.000 1.050 232 S CA 2.193 60.367 58.200 -0.043 0.000 1.100 232 S CB -0.707 62.432 63.200 -0.100 0.000 0.984 232 S HN 0.753 nan 8.310 nan 0.000 0.434 233 H N -0.665 118.353 119.070 -0.088 0.000 2.456 233 H HA -0.009 4.547 4.556 -0.000 0.000 0.296 233 H C 1.485 176.566 175.328 -0.412 0.000 1.079 233 H CA 1.101 56.981 56.048 -0.280 0.000 1.322 233 H CB -0.275 29.234 29.762 -0.422 0.000 1.388 233 H HN 0.434 nan 8.280 nan 0.000 0.538 234 F N 0.323 120.347 119.950 0.123 0.000 2.797 234 F HA 0.048 4.575 4.527 -0.000 0.000 0.302 234 F C 2.251 178.117 175.800 0.110 0.000 1.130 234 F CA -0.067 57.989 58.000 0.094 0.000 1.387 234 F CB -0.350 38.671 39.000 0.036 0.000 1.107 234 F HN 0.001 nan 8.300 nan 0.000 0.577 235 L N 0.376 121.677 121.223 0.131 0.000 2.089 235 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 235 L C -0.324 176.563 176.870 0.028 0.000 1.079 235 L CA 1.701 56.570 54.840 0.049 0.000 0.758 235 L CB -1.455 40.577 42.059 -0.045 0.000 0.891 235 L HN 0.130 nan 8.230 nan 0.000 0.433 236 P HA -0.204 nan 4.420 nan 0.000 0.213 236 P C 1.124 178.439 177.300 0.024 0.000 1.170 236 P CA 0.996 64.101 63.100 0.008 0.000 0.889 236 P CB -0.215 31.495 31.700 0.018 0.000 0.782 237 W N 0.804 122.058 121.300 -0.076 0.000 2.290 237 W HA -0.264 4.396 4.660 -0.000 0.000 0.318 237 W C 1.938 178.375 176.519 -0.137 0.000 1.248 237 W CA 1.731 59.008 57.345 -0.115 0.000 1.263 237 W CB -1.012 28.448 29.460 -0.000 0.000 1.147 237 W HN -0.191 nan 8.180 nan 0.000 0.494 238 I N 0.271 120.859 120.570 0.030 0.000 2.076 238 I HA -0.393 3.777 4.170 -0.000 0.000 0.237 238 I C 2.786 178.688 176.117 -0.358 0.000 1.059 238 I CA 1.646 62.835 61.300 -0.185 0.000 1.317 238 I CB -0.830 37.182 38.000 0.020 0.000 1.037 238 I HN -0.070 nan 8.210 nan 0.000 0.398 239 R N 1.018 121.370 120.500 -0.246 0.000 2.091 239 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 239 R C 2.574 178.684 176.300 -0.318 0.000 1.136 239 R CA 1.898 57.836 56.100 -0.270 0.000 0.959 239 R CB -1.080 29.114 30.300 -0.177 0.000 0.856 239 R HN 0.560 nan 8.270 nan 0.000 0.437 240 S N 0.365 115.875 115.700 -0.318 0.000 2.370 240 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 240 S C 1.843 176.211 174.600 -0.387 0.000 1.033 240 S CA 1.166 59.167 58.200 -0.332 0.000 1.011 240 S CB -0.565 62.431 63.200 -0.341 0.000 0.852 240 S HN 0.358 nan 8.310 nan 0.000 0.457 241 H N 1.504 120.286 119.070 -0.480 0.000 2.462 241 H HA 0.109 4.665 4.556 -0.000 0.000 0.292 241 H C 1.737 176.718 175.328 -0.579 0.000 1.049 241 H CA 1.584 57.320 56.048 -0.519 0.000 1.334 241 H CB -0.681 28.632 29.762 -0.749 0.000 1.404 241 H HN 0.498 nan 8.280 nan 0.000 0.544 242 T N 0.315 114.485 114.554 -0.640 0.000 3.148 242 T HA 0.011 4.361 4.350 -0.000 0.000 0.253 242 T C 1.665 176.137 174.700 -0.380 0.000 1.134 242 T CA 0.504 62.072 62.100 -0.887 0.000 1.051 242 T CB 0.426 68.603 68.868 -1.151 0.000 0.959 242 T HN 0.105 nan 8.240 nan 0.000 0.525 243 K N 1.074 121.336 120.400 -0.230 0.000 2.216 243 K HA 0.282 4.602 4.320 -0.000 0.000 0.207 243 K C 2.137 178.713 176.600 -0.040 0.000 1.041 243 K CA 0.597 56.816 56.287 -0.113 0.000 0.966 243 K CB 0.171 32.602 32.500 -0.113 0.000 0.955 243 K HN 0.248 nan 8.250 nan 0.000 0.468 244 E N -0.759 119.418 120.200 -0.037 0.000 2.476 244 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 244 E C -0.209 176.409 176.600 0.031 0.000 0.966 244 E CA 0.103 56.504 56.400 0.002 0.000 1.114 244 E CB 0.852 30.547 29.700 -0.008 0.000 1.151 244 E HN 0.135 nan 8.360 nan 0.000 0.487 245 E N 0.000 120.218 120.200 0.029 0.000 2.725 245 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 245 E CA 0.000 56.444 56.400 0.074 0.000 0.976 245 E CB 0.000 29.738 29.700 0.063 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440