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 1q1u_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQLKGIVTRL FSQQGYFLQM HPDGTIDGTK DENSDYTLFN LIPVGLRVVA DATA SEQUENCE IQGVKASLYV AMNGEGYLYS SDVFTPECKF KESVFENYYV IYSSTLYRQQ DATA SEQUENCE ESGRAWFLGL NKEGQIMKGN RVKKTKPSSH FVPKPIEV 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.245 177.300 -0.092 0.000 1.155 6 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 6 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 7 Q N 1.314 121.070 119.800 -0.072 0.000 2.182 7 Q HA 0.381 4.720 4.340 -0.001 0.000 0.305 7 Q C 0.482 176.455 176.000 -0.044 0.000 0.880 7 Q CA -0.341 55.411 55.803 -0.084 0.000 1.131 7 Q CB -0.162 28.539 28.738 -0.062 0.000 1.237 7 Q HN 0.527 nan 8.270 nan 0.000 0.447 8 L N 1.335 122.536 121.223 -0.036 0.000 2.781 8 L HA -0.010 4.330 4.340 -0.001 0.000 0.308 8 L C 1.347 178.214 176.870 -0.005 0.000 1.240 8 L CA 0.799 55.630 54.840 -0.015 0.000 0.873 8 L CB -0.347 41.707 42.059 -0.008 0.000 1.144 8 L HN 0.616 nan 8.230 nan 0.000 0.505 9 K N 3.267 123.667 120.400 0.001 0.000 2.504 9 K HA 0.324 4.644 4.320 -0.001 0.000 0.278 9 K C 0.521 177.131 176.600 0.015 0.000 1.025 9 K CA 0.545 56.836 56.287 0.007 0.000 1.093 9 K CB -0.399 32.105 32.500 0.007 0.000 0.873 9 K HN 0.815 nan 8.250 nan 0.000 0.483 10 G N 2.048 110.860 108.800 0.020 0.000 2.335 10 G HA2 0.534 4.493 3.960 -0.001 0.000 0.316 10 G HA3 0.534 4.493 3.960 -0.001 0.000 0.316 10 G C 0.288 175.208 174.900 0.034 0.000 1.129 10 G CA -0.591 44.529 45.100 0.033 0.000 0.899 10 G HN 1.137 nan 8.290 nan 0.000 0.448 11 I N 0.649 121.243 120.570 0.040 0.000 2.648 11 I HA 0.329 4.499 4.170 -0.001 0.000 0.284 11 I C -0.067 176.079 176.117 0.048 0.000 1.153 11 I CA -0.666 60.658 61.300 0.040 0.000 1.426 11 I CB 0.961 38.987 38.000 0.044 0.000 1.381 11 I HN 0.061 nan 8.210 nan 0.000 0.571 12 V N 5.619 125.556 119.914 0.038 0.000 2.488 12 V HA 0.326 4.445 4.120 -0.001 0.000 0.277 12 V C 0.508 176.639 176.094 0.061 0.000 1.046 12 V CA 0.285 62.610 62.300 0.042 0.000 0.986 12 V CB 0.629 32.461 31.823 0.014 0.000 0.989 12 V HN 0.966 nan 8.190 nan 0.000 0.475 13 T N 5.739 120.351 114.554 0.098 0.000 2.843 13 T HA 0.534 4.883 4.350 -0.001 0.000 0.302 13 T C -0.724 174.089 174.700 0.188 0.000 1.232 13 T CA -0.773 61.399 62.100 0.120 0.000 1.009 13 T CB 1.604 70.540 68.868 0.114 0.000 1.254 13 T HN 0.653 nan 8.240 nan 0.000 0.504 14 R N 1.425 122.050 120.500 0.208 0.000 2.720 14 R HA 0.692 5.032 4.340 -0.001 0.000 0.272 14 R C -0.880 175.624 176.300 0.339 0.000 0.991 14 R CA -0.892 55.396 56.100 0.314 0.000 1.010 14 R CB 1.316 31.790 30.300 0.290 0.000 1.141 14 R HN 0.457 nan 8.270 nan 0.000 0.494 15 L N 2.931 124.380 121.223 0.376 0.000 2.345 15 L HA 0.379 4.718 4.340 -0.001 0.000 0.274 15 L C -0.962 176.212 176.870 0.506 0.000 0.999 15 L CA -0.620 54.394 54.840 0.289 0.000 0.849 15 L CB 1.056 43.023 42.059 -0.154 0.000 1.220 15 L HN 0.444 nan 8.230 nan 0.000 0.422 16 F N 3.026 123.169 119.950 0.322 0.000 2.411 16 F HA 0.362 4.888 4.527 -0.001 0.000 0.355 16 F C 0.690 176.560 175.800 0.117 0.000 1.117 16 F CA -0.123 57.903 58.000 0.042 0.000 1.139 16 F CB 1.447 40.345 39.000 -0.171 0.000 1.120 16 F HN 0.376 nan 8.300 nan 0.000 0.493 17 S N 4.717 119.986 115.700 -0.719 0.000 2.565 17 S HA 0.083 4.552 4.470 -0.001 0.000 0.274 17 S C 1.101 175.095 174.600 -1.011 0.000 1.309 17 S CA -0.416 57.271 58.200 -0.855 0.000 1.043 17 S CB 1.185 63.999 63.200 -0.643 0.000 0.939 17 S HN 0.953 nan 8.310 nan 0.000 0.504 18 Q N 2.304 121.736 119.800 -0.615 0.000 2.291 18 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 18 Q C 1.267 177.076 176.000 -0.318 0.000 0.976 18 Q CA 1.239 56.837 55.803 -0.342 0.000 0.875 18 Q CB -0.039 28.471 28.738 -0.380 0.000 0.927 18 Q HN 0.749 nan 8.270 nan 0.000 0.450 19 Q N -0.913 118.665 119.800 -0.369 0.000 2.500 19 Q HA -0.029 4.310 4.340 -0.001 0.000 0.213 19 Q C 0.884 176.788 176.000 -0.161 0.000 0.974 19 Q CA 1.082 56.776 55.803 -0.182 0.000 0.918 19 Q CB 0.421 29.098 28.738 -0.101 0.000 0.980 19 Q HN 0.597 nan 8.270 nan 0.000 0.505 20 G N -0.082 108.481 108.800 -0.396 0.000 2.141 20 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.195 20 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.195 20 G C -0.556 173.968 174.900 -0.627 0.000 1.012 20 G CA -0.268 44.577 45.100 -0.425 0.000 0.696 20 G HN 0.273 nan 8.290 nan 0.000 0.508 21 Y N -1.675 118.343 120.300 -0.470 0.000 2.562 21 Y HA 0.712 5.261 4.550 -0.001 0.000 0.345 21 Y C -0.077 175.662 175.900 -0.269 0.000 1.045 21 Y CA -1.471 56.513 58.100 -0.193 0.000 1.028 21 Y CB 1.279 39.698 38.460 -0.069 0.000 1.297 21 Y HN 0.022 nan 8.280 nan 0.000 0.463 22 F N 2.218 122.383 119.950 0.358 0.000 2.408 22 F HA 0.390 4.916 4.527 -0.001 0.000 0.344 22 F C 0.015 175.992 175.800 0.295 0.000 1.112 22 F CA -0.662 57.553 58.000 0.358 0.000 1.096 22 F CB 0.971 40.173 39.000 0.337 0.000 1.129 22 F HN 0.267 nan 8.300 nan 0.000 0.486 23 L N 4.510 126.004 121.223 0.451 0.000 2.461 23 L HA 0.216 4.556 4.340 -0.001 0.000 0.272 23 L C -0.241 176.905 176.870 0.460 0.000 1.197 23 L CA 0.426 55.465 54.840 0.331 0.000 0.836 23 L CB 0.438 42.544 42.059 0.079 0.000 1.105 23 L HN 0.793 nan 8.230 nan 0.000 0.477 24 Q N 4.758 124.768 119.800 0.350 0.000 2.418 24 Q HA 0.536 4.875 4.340 -0.001 0.000 0.282 24 Q C -1.571 174.486 176.000 0.094 0.000 1.044 24 Q CA -0.879 55.062 55.803 0.229 0.000 0.813 24 Q CB 1.718 30.501 28.738 0.076 0.000 1.428 24 Q HN 0.720 nan 8.270 nan 0.000 0.402 25 M N 3.236 122.776 119.600 -0.101 0.000 2.142 25 M HA 0.417 4.896 4.480 -0.001 0.000 0.299 25 M C -1.547 174.532 176.300 -0.368 0.000 0.960 25 M CA -0.577 54.638 55.300 -0.142 0.000 0.920 25 M CB 1.484 34.070 32.600 -0.023 0.000 1.541 25 M HN 0.811 nan 8.290 nan 0.000 0.429 26 H N 4.371 123.285 119.070 -0.260 0.000 2.607 26 H HA 0.216 4.771 4.556 -0.001 0.000 0.367 26 H C -2.034 173.092 175.328 -0.337 0.000 1.181 26 H CA -1.234 54.490 56.048 -0.540 0.000 1.402 26 H CB 0.678 30.206 29.762 -0.389 0.000 1.474 26 H HN 0.487 nan 8.280 nan 0.000 0.596 27 P HA -0.163 nan 4.420 nan 0.000 0.218 27 P C 0.882 178.162 177.300 -0.033 0.000 1.146 27 P CA 1.515 64.568 63.100 -0.078 0.000 0.813 27 P CB 0.165 31.844 31.700 -0.034 0.000 0.778 28 D N -2.010 118.372 120.400 -0.031 0.000 2.336 28 D HA 0.063 4.702 4.640 -0.001 0.000 0.229 28 D C 1.415 177.726 176.300 0.019 0.000 1.061 28 D CA 0.622 54.616 54.000 -0.009 0.000 0.875 28 D CB -0.878 39.904 40.800 -0.030 0.000 0.904 28 D HN 0.237 nan 8.370 nan 0.000 0.525 29 G N -0.394 108.424 108.800 0.029 0.000 2.195 29 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.246 29 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.246 29 G C 0.437 175.388 174.900 0.085 0.000 0.984 29 G CA 0.232 45.368 45.100 0.060 0.000 0.633 29 G HN 0.446 nan 8.290 nan 0.000 0.525 30 T N 1.524 116.137 114.554 0.098 0.000 2.853 30 T HA 0.484 4.834 4.350 -0.001 0.000 0.298 30 T C 0.574 175.383 174.700 0.182 0.000 0.978 30 T CA 0.549 62.735 62.100 0.143 0.000 1.152 30 T CB 0.855 69.804 68.868 0.136 0.000 0.914 30 T HN 0.346 nan 8.240 nan 0.000 0.539 31 I N 4.600 125.251 120.570 0.136 0.000 2.389 31 I HA 0.453 4.622 4.170 -0.001 0.000 0.288 31 I C -0.302 175.875 176.117 0.099 0.000 0.999 31 I CA -0.716 60.651 61.300 0.110 0.000 1.129 31 I CB 1.546 39.600 38.000 0.090 0.000 1.288 31 I HN 0.729 nan 8.210 nan 0.000 0.444 32 D N 4.173 124.630 120.400 0.095 0.000 2.946 32 D HA 0.570 5.209 4.640 -0.001 0.000 0.337 32 D C -0.527 175.814 176.300 0.068 0.000 1.332 32 D CA -0.564 53.474 54.000 0.063 0.000 0.935 32 D CB 0.772 41.618 40.800 0.076 0.000 1.440 32 D HN 0.478 nan 8.370 nan 0.000 0.540 33 G N -1.829 106.970 108.800 -0.001 0.000 2.454 33 G HA2 0.569 4.529 3.960 -0.001 0.000 0.329 33 G HA3 0.569 4.529 3.960 -0.001 0.000 0.329 33 G C -1.109 173.905 174.900 0.190 0.000 1.177 33 G CA -0.525 44.614 45.100 0.063 0.000 0.951 33 G HN 0.548 nan 8.290 nan 0.000 0.485 34 T N -0.787 114.001 114.554 0.390 0.000 2.923 34 T HA 0.383 4.732 4.350 -0.001 0.000 0.311 34 T C 0.451 175.447 174.700 0.494 0.000 1.183 34 T CA -0.671 61.679 62.100 0.417 0.000 1.020 34 T CB 1.606 70.656 68.868 0.303 0.000 1.165 34 T HN 0.382 nan 8.240 nan 0.000 0.482 35 K N 1.401 122.031 120.400 0.383 0.000 2.426 35 K HA 0.105 4.425 4.320 -0.001 0.000 0.193 35 K C -0.081 176.711 176.600 0.321 0.000 1.028 35 K CA 0.052 56.526 56.287 0.311 0.000 1.047 35 K CB 0.208 32.796 32.500 0.145 0.000 0.821 35 K HN 0.424 nan 8.250 nan 0.000 0.513 36 D N 1.933 122.489 120.400 0.260 0.000 2.468 36 D HA -0.027 4.613 4.640 -0.001 0.000 0.218 36 D C 0.763 177.091 176.300 0.047 0.000 1.155 36 D CA -0.028 54.057 54.000 0.142 0.000 0.924 36 D CB 0.688 41.553 40.800 0.107 0.000 1.029 36 D HN 0.116 nan 8.370 nan 0.000 0.515 37 E N 2.892 123.044 120.200 -0.081 0.000 2.265 37 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 37 E C 0.768 177.177 176.600 -0.319 0.000 0.996 37 E CA 0.695 56.782 56.400 -0.522 0.000 0.832 37 E CB 0.177 29.426 29.700 -0.752 0.000 0.756 37 E HN 0.421 nan 8.360 nan 0.000 0.491 38 N N 0.671 119.272 118.700 -0.165 0.000 2.459 38 N HA -0.088 4.651 4.740 -0.001 0.000 0.181 38 N C 0.566 175.992 175.510 -0.141 0.000 1.046 38 N CA 0.344 53.313 53.050 -0.134 0.000 0.904 38 N CB 0.001 38.437 38.487 -0.085 0.000 0.964 38 N HN -0.012 nan 8.380 nan 0.000 0.444 39 S N 1.295 116.919 115.700 -0.127 0.000 2.537 39 S HA -0.025 4.444 4.470 -0.001 0.000 0.286 39 S C 0.864 175.318 174.600 -0.244 0.000 1.299 39 S CA -0.435 57.662 58.200 -0.171 0.000 1.067 39 S CB 0.674 63.836 63.200 -0.063 0.000 0.864 39 S HN 0.093 nan 8.310 nan 0.000 0.494 40 D N 3.504 123.673 120.400 -0.386 0.000 2.310 40 D HA -0.083 4.557 4.640 -0.001 0.000 0.212 40 D C 0.789 176.900 176.300 -0.315 0.000 0.965 40 D CA 1.124 54.913 54.000 -0.351 0.000 0.879 40 D CB -0.072 40.504 40.800 -0.373 0.000 0.921 40 D HN 0.749 nan 8.370 nan 0.000 0.510 41 Y N 0.784 120.986 120.300 -0.163 0.000 2.632 41 Y HA -0.051 4.499 4.550 -0.001 0.000 0.301 41 Y C 2.425 178.140 175.900 -0.308 0.000 1.172 41 Y CA 0.540 58.489 58.100 -0.251 0.000 1.328 41 Y CB -0.934 37.374 38.460 -0.253 0.000 1.016 41 Y HN -0.007 nan 8.280 nan 0.000 0.529 42 T N -3.015 111.487 114.554 -0.087 0.000 3.129 42 T HA 0.171 4.521 4.350 -0.001 0.000 0.251 42 T C 0.413 175.083 174.700 -0.050 0.000 1.117 42 T CA 0.013 62.119 62.100 0.010 0.000 1.034 42 T CB -0.463 68.422 68.868 0.027 0.000 0.968 42 T HN 0.066 nan 8.240 nan 0.000 0.526 43 L N 1.683 122.763 121.223 -0.238 0.000 2.290 43 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 43 L C -0.786 175.840 176.870 -0.407 0.000 1.078 43 L CA -0.885 53.844 54.840 -0.184 0.000 0.815 43 L CB 0.555 42.524 42.059 -0.150 0.000 1.162 43 L HN 0.107 nan 8.230 nan 0.000 0.435 44 F N 1.139 121.072 119.950 -0.029 0.000 2.577 44 F HA 0.408 4.934 4.527 -0.001 0.000 0.318 44 F C 0.286 176.061 175.800 -0.042 0.000 1.065 44 F CA -0.918 57.051 58.000 -0.051 0.000 0.929 44 F CB 1.627 40.577 39.000 -0.083 0.000 1.237 44 F HN 0.373 nan 8.300 nan 0.000 0.468 45 N N 2.375 121.164 118.700 0.149 0.000 2.426 45 N HA 0.276 5.016 4.740 -0.001 0.000 0.257 45 N C -1.305 174.266 175.510 0.101 0.000 1.002 45 N CA -0.393 52.707 53.050 0.084 0.000 0.942 45 N CB 1.705 40.213 38.487 0.034 0.000 1.112 45 N HN 0.381 nan 8.380 nan 0.000 0.499 46 L N 4.594 125.864 121.223 0.080 0.000 2.282 46 L HA 0.452 4.792 4.340 -0.001 0.000 0.287 46 L C -0.450 176.463 176.870 0.072 0.000 1.075 46 L CA -0.278 54.599 54.840 0.063 0.000 0.839 46 L CB 0.027 42.119 42.059 0.055 0.000 1.219 46 L HN 0.394 nan 8.230 nan 0.000 0.434 47 I N 7.485 128.108 120.570 0.087 0.000 2.312 47 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 47 I C -1.990 174.165 176.117 0.063 0.000 1.008 47 I CA -1.866 59.474 61.300 0.068 0.000 1.226 47 I CB 1.386 39.428 38.000 0.070 0.000 1.371 47 I HN 0.454 nan 8.210 nan 0.000 0.468 48 P HA 0.027 nan 4.420 nan 0.000 0.276 48 P C 0.371 177.684 177.300 0.023 0.000 1.243 48 P CA 0.038 63.167 63.100 0.047 0.000 0.768 48 P CB 1.539 33.263 31.700 0.040 0.000 0.856 49 V N 0.379 120.317 119.914 0.040 0.000 3.398 49 V HA 0.632 4.751 4.120 -0.001 0.000 0.298 49 V C 0.482 176.599 176.094 0.039 0.000 1.496 49 V CA 0.461 62.775 62.300 0.025 0.000 1.044 49 V CB 0.233 32.091 31.823 0.058 0.000 0.880 49 V HN 0.693 nan 8.190 nan 0.000 0.443 50 G N 0.036 108.862 108.800 0.043 0.000 2.430 50 G HA2 0.469 4.428 3.960 -0.001 0.000 0.300 50 G HA3 0.469 4.428 3.960 -0.001 0.000 0.300 50 G C -1.888 173.034 174.900 0.038 0.000 1.330 50 G CA -0.661 44.461 45.100 0.035 0.000 0.813 50 G HN 0.245 nan 8.290 nan 0.000 0.487 51 L N 1.288 122.528 121.223 0.030 0.000 2.565 51 L HA 0.417 4.756 4.340 -0.001 0.000 0.275 51 L C 1.572 178.468 176.870 0.043 0.000 1.137 51 L CA 0.493 55.352 54.840 0.031 0.000 0.915 51 L CB -0.562 41.511 42.059 0.022 0.000 1.232 51 L HN 1.004 nan 8.230 nan 0.000 0.473 52 R N 2.257 122.789 120.500 0.053 0.000 3.516 52 R HA -0.171 4.169 4.340 -0.001 0.000 0.271 52 R C -1.276 175.080 176.300 0.094 0.000 1.098 52 R CA 1.124 57.266 56.100 0.070 0.000 0.732 52 R CB -3.072 27.264 30.300 0.059 0.000 1.152 52 R HN 0.188 nan 8.270 nan 0.000 0.455 53 V N 0.276 120.247 119.914 0.095 0.000 2.540 53 V HA 0.795 4.915 4.120 -0.001 0.000 0.302 53 V C 0.448 176.626 176.094 0.140 0.000 1.035 53 V CA -0.298 62.072 62.300 0.117 0.000 0.873 53 V CB 1.850 33.718 31.823 0.075 0.000 0.992 53 V HN 0.453 nan 8.190 nan 0.000 0.428 54 V N 1.799 121.833 119.914 0.200 0.000 3.141 54 V HA 1.066 5.185 4.120 -0.001 0.000 0.312 54 V C -0.161 176.083 176.094 0.250 0.000 1.157 54 V CA -0.932 61.483 62.300 0.191 0.000 1.041 54 V CB 1.982 33.911 31.823 0.177 0.000 1.071 54 V HN 1.080 nan 8.190 nan 0.000 0.441 55 A N 1.870 124.827 122.820 0.229 0.000 2.340 55 A HA 0.919 5.238 4.320 -0.001 0.000 0.331 55 A C -0.607 177.126 177.584 0.249 0.000 1.140 55 A CA -0.783 51.452 52.037 0.329 0.000 0.801 55 A CB 0.945 20.148 19.000 0.339 0.000 1.234 55 A HN 0.927 nan 8.150 nan 0.000 0.469 56 I N 1.793 122.510 120.570 0.244 0.000 2.420 56 I HA 0.295 4.464 4.170 -0.001 0.000 0.282 56 I C -0.169 176.072 176.117 0.206 0.000 1.019 56 I CA -0.073 61.258 61.300 0.051 0.000 1.130 56 I CB 1.479 39.274 38.000 -0.341 0.000 1.262 56 I HN 0.756 nan 8.210 nan 0.000 0.454 57 Q N 4.859 124.781 119.800 0.203 0.000 2.322 57 Q HA 0.509 4.848 4.340 -0.001 0.000 0.265 57 Q C -0.022 176.032 176.000 0.090 0.000 0.985 57 Q CA -0.722 55.107 55.803 0.043 0.000 0.849 57 Q CB 2.152 30.744 28.738 -0.243 0.000 1.274 57 Q HN 0.811 nan 8.270 nan 0.000 0.449 58 G N 2.298 111.099 108.800 0.001 0.000 2.343 58 G HA2 0.153 4.113 3.960 -0.001 0.000 0.254 58 G HA3 0.153 4.113 3.960 -0.001 0.000 0.254 58 G C 0.796 175.556 174.900 -0.234 0.000 1.277 58 G CA -0.404 44.511 45.100 -0.307 0.000 0.909 58 G HN 0.609 nan 8.290 nan 0.000 0.502 59 V N 3.349 123.105 119.914 -0.264 0.000 2.295 59 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 59 V C 2.758 178.784 176.094 -0.114 0.000 1.049 59 V CA 1.678 63.884 62.300 -0.156 0.000 1.024 59 V CB -0.332 31.407 31.823 -0.139 0.000 0.648 59 V HN 0.593 nan 8.190 nan 0.000 0.447 60 K N 0.527 120.868 120.400 -0.099 0.000 2.025 60 K HA 0.012 4.332 4.320 -0.001 0.000 0.207 60 K C 2.226 178.824 176.600 -0.003 0.000 1.049 60 K CA 1.609 57.890 56.287 -0.010 0.000 0.933 60 K CB -0.755 31.816 32.500 0.118 0.000 0.714 60 K HN 0.462 nan 8.250 nan 0.000 0.438 61 A N 0.726 123.523 122.820 -0.038 0.000 2.016 61 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 61 A C 0.795 178.346 177.584 -0.055 0.000 1.162 61 A CA 0.819 52.831 52.037 -0.041 0.000 0.662 61 A CB -0.129 18.835 19.000 -0.059 0.000 0.812 61 A HN 0.238 nan 8.150 nan 0.000 0.450 62 S N -1.548 114.095 115.700 -0.094 0.000 3.682 62 S HA -0.127 4.343 4.470 -0.001 0.000 0.354 62 S C -0.282 174.228 174.600 -0.151 0.000 1.034 62 S CA 0.971 59.095 58.200 -0.128 0.000 1.084 62 S CB -1.857 61.298 63.200 -0.076 0.000 0.903 62 S HN 0.519 nan 8.310 nan 0.000 0.470 63 L N 0.085 121.214 121.223 -0.156 0.000 2.388 63 L HA 0.644 4.983 4.340 -0.001 0.000 0.264 63 L C -0.335 176.461 176.870 -0.123 0.000 0.998 63 L CA -1.017 53.767 54.840 -0.093 0.000 0.817 63 L CB 1.331 43.400 42.059 0.016 0.000 1.338 63 L HN 0.159 nan 8.230 nan 0.000 0.414 64 Y N 0.528 120.888 120.300 0.101 0.000 2.320 64 Y HA 0.364 4.915 4.550 0.000 0.000 0.324 64 Y C 0.339 176.269 175.900 0.050 0.000 1.190 64 Y CA -0.660 57.506 58.100 0.111 0.000 1.215 64 Y CB 1.546 40.101 38.460 0.159 0.000 1.221 64 Y HN 0.134 nan 8.280 nan 0.000 0.486 65 V N 3.111 123.158 119.914 0.222 0.000 2.614 65 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 65 V C 0.187 176.384 176.094 0.172 0.000 1.049 65 V CA -0.173 62.179 62.300 0.086 0.000 1.038 65 V CB 0.493 32.252 31.823 -0.106 0.000 0.980 65 V HN 0.887 nan 8.190 nan 0.000 0.481 66 A N 5.659 128.437 122.820 -0.070 0.000 2.566 66 A HA 0.935 5.255 4.320 -0.001 0.000 0.292 66 A C -0.933 176.571 177.584 -0.134 0.000 1.112 66 A CA -0.729 51.167 52.037 -0.234 0.000 0.707 66 A CB 2.083 20.582 19.000 -0.835 0.000 1.302 66 A HN 0.803 nan 8.150 nan 0.000 0.409 67 M N 2.263 121.893 119.600 0.050 0.000 2.267 67 M HA 0.363 4.843 4.480 -0.001 0.000 0.289 67 M C -1.028 175.543 176.300 0.451 0.000 1.043 67 M CA -0.634 54.849 55.300 0.306 0.000 0.928 67 M CB 1.532 34.327 32.600 0.325 0.000 1.613 67 M HN 1.019 nan 8.290 nan 0.000 0.450 68 N N 3.067 122.066 118.700 0.498 0.000 2.405 68 N HA 0.404 5.144 4.740 -0.001 0.000 0.269 68 N C 0.909 176.360 175.510 -0.098 0.000 1.249 68 N CA -0.065 53.169 53.050 0.307 0.000 0.974 68 N CB 0.126 38.724 38.487 0.185 0.000 1.204 68 N HN 0.700 nan 8.380 nan 0.000 0.565 69 G N -2.344 106.152 108.800 -0.506 0.000 2.586 69 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.215 69 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.215 69 G C 1.080 175.830 174.900 -0.250 0.000 1.128 69 G CA 1.119 45.617 45.100 -1.003 0.000 0.774 69 G HN 0.856 nan 8.290 nan 0.000 0.543 70 E N -0.771 119.385 120.200 -0.073 0.000 2.481 70 E HA 0.416 4.765 4.350 -0.001 0.000 0.198 70 E C 1.650 177.978 176.600 -0.453 0.000 1.027 70 E CA 0.840 57.179 56.400 -0.101 0.000 0.900 70 E CB -0.588 29.142 29.700 0.051 0.000 0.993 70 E HN 1.256 nan 8.360 nan 0.000 0.482 71 G N -0.532 108.087 108.800 -0.301 0.000 2.176 71 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.232 71 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.232 71 G C 0.179 174.876 174.900 -0.337 0.000 0.986 71 G CA 0.040 44.814 45.100 -0.543 0.000 0.643 71 G HN 0.481 nan 8.290 nan 0.000 0.522 72 Y N -0.219 120.083 120.300 0.003 0.000 2.359 72 Y HA 0.555 5.104 4.550 -0.002 0.000 0.334 72 Y C 0.879 176.903 175.900 0.206 0.000 1.058 72 Y CA -0.868 57.272 58.100 0.067 0.000 1.244 72 Y CB 1.058 39.545 38.460 0.046 0.000 1.187 72 Y HN 0.231 nan 8.280 nan 0.000 0.510 73 L N 6.191 127.608 121.223 0.323 0.000 2.397 73 L HA 0.303 4.642 4.340 -0.001 0.000 0.271 73 L C -0.693 176.386 176.870 0.348 0.000 1.148 73 L CA -0.263 54.746 54.840 0.283 0.000 0.825 73 L CB -0.017 42.149 42.059 0.179 0.000 1.117 73 L HN 0.628 nan 8.230 nan 0.000 0.456 74 Y N 0.380 120.780 120.300 0.167 0.000 2.689 74 Y HA 0.666 5.215 4.550 -0.002 0.000 0.333 74 Y C -1.111 174.874 175.900 0.142 0.000 1.208 74 Y CA -1.257 56.921 58.100 0.130 0.000 1.055 74 Y CB 0.772 39.298 38.460 0.109 0.000 1.304 74 Y HN 0.387 nan 8.280 nan 0.000 0.455 75 S N 1.553 117.384 115.700 0.218 0.000 2.462 75 S HA 0.604 5.073 4.470 -0.001 0.000 0.294 75 S C -0.859 173.885 174.600 0.239 0.000 1.144 75 S CA -0.713 57.564 58.200 0.129 0.000 1.088 75 S CB 1.225 64.503 63.200 0.131 0.000 1.009 75 S HN 0.702 nan 8.310 nan 0.000 0.484 76 S N 1.394 117.197 115.700 0.172 0.000 2.519 76 S HA 0.295 4.764 4.470 -0.001 0.000 0.309 76 S C 0.447 175.226 174.600 0.297 0.000 1.100 76 S CA -0.699 57.665 58.200 0.274 0.000 1.059 76 S CB 1.373 64.724 63.200 0.251 0.000 1.008 76 S HN 0.733 nan 8.310 nan 0.000 0.478 77 D N 3.541 124.086 120.400 0.241 0.000 2.103 77 D HA -0.016 4.623 4.640 -0.001 0.000 0.199 77 D C 0.429 176.929 176.300 0.333 0.000 0.978 77 D CA 1.045 55.178 54.000 0.223 0.000 0.829 77 D CB 0.054 40.938 40.800 0.141 0.000 0.981 77 D HN 0.390 nan 8.370 nan 0.000 0.464 78 V N 1.536 121.609 119.914 0.264 0.000 2.583 78 V HA 0.101 4.220 4.120 -0.001 0.000 0.287 78 V C 0.184 176.403 176.094 0.208 0.000 1.051 78 V CA -0.652 61.790 62.300 0.238 0.000 1.010 78 V CB 0.796 32.705 31.823 0.144 0.000 0.988 78 V HN 0.078 nan 8.190 nan 0.000 0.478 79 F N 5.366 125.304 119.950 -0.020 0.000 2.467 79 F HA 0.543 5.069 4.527 -0.001 0.000 0.362 79 F C 0.549 176.252 175.800 -0.162 0.000 1.090 79 F CA 0.161 57.966 58.000 -0.326 0.000 1.202 79 F CB 0.806 39.536 39.000 -0.451 0.000 1.113 79 F HN 0.695 nan 8.300 nan 0.000 0.541 80 T N 2.922 116.904 114.554 -0.952 0.000 2.812 80 T HA 0.450 4.800 4.350 -0.001 0.000 0.294 80 T C -2.477 171.697 174.700 -0.877 0.000 1.159 80 T CA -1.819 59.878 62.100 -0.673 0.000 1.008 80 T CB 1.746 70.454 68.868 -0.266 0.000 1.289 80 T HN 0.216 nan 8.240 nan 0.000 0.514 81 P HA 0.032 nan 4.420 nan 0.000 0.223 81 P C 0.920 177.984 177.300 -0.393 0.000 1.144 81 P CA 0.827 63.673 63.100 -0.423 0.000 0.783 81 P CB 0.038 31.575 31.700 -0.272 0.000 0.771 82 E N -1.736 118.280 120.200 -0.306 0.000 2.482 82 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 82 E C 0.729 177.137 176.600 -0.320 0.000 1.047 82 E CA 0.382 56.658 56.400 -0.207 0.000 0.869 82 E CB -0.314 29.424 29.700 0.062 0.000 0.836 82 E HN 0.306 nan 8.360 nan 0.000 0.520 83 C N 1.013 120.073 119.300 -0.401 0.000 2.791 83 C HA 0.165 4.624 4.460 -0.001 0.000 0.270 83 C C 0.722 175.632 174.990 -0.132 0.000 1.257 83 C CA -0.413 58.461 59.018 -0.241 0.000 1.699 83 C CB -0.817 26.718 27.740 -0.341 0.000 1.904 83 C HN 0.130 nan 8.230 nan 0.000 0.603 84 K N 0.880 121.080 120.400 -0.333 0.000 2.227 84 K HA 0.514 4.834 4.320 -0.001 0.000 0.280 84 K C -1.159 175.187 176.600 -0.422 0.000 1.041 84 K CA 0.172 56.350 56.287 -0.181 0.000 0.905 84 K CB 0.834 33.246 32.500 -0.145 0.000 1.068 84 K HN 0.119 nan 8.250 nan 0.000 0.470 85 F N 1.833 121.815 119.950 0.053 0.000 2.518 85 F HA 0.296 4.823 4.527 0.001 0.000 0.323 85 F C 0.278 176.151 175.800 0.122 0.000 1.129 85 F CA -0.923 57.130 58.000 0.089 0.000 0.920 85 F CB 1.782 40.863 39.000 0.135 0.000 1.160 85 F HN 0.276 nan 8.300 nan 0.000 0.440 86 K N 2.796 123.331 120.400 0.225 0.000 2.249 86 K HA 0.266 4.586 4.320 -0.001 0.000 0.280 86 K C -0.636 176.087 176.600 0.205 0.000 1.033 86 K CA -0.280 56.104 56.287 0.161 0.000 0.946 86 K CB 0.669 33.210 32.500 0.068 0.000 1.005 86 K HN 0.668 nan 8.250 nan 0.000 0.469 87 E N 2.140 122.429 120.200 0.148 0.000 2.109 87 E HA 0.189 4.539 4.350 -0.001 0.000 0.278 87 E C -1.042 175.570 176.600 0.019 0.000 0.954 87 E CA -0.487 55.933 56.400 0.034 0.000 0.779 87 E CB 1.783 31.525 29.700 0.070 0.000 1.093 87 E HN 0.462 nan 8.360 nan 0.000 0.401 88 S N 1.305 117.006 115.700 0.002 0.000 2.677 88 S HA 0.571 5.040 4.470 -0.001 0.000 0.304 88 S C -0.466 174.161 174.600 0.045 0.000 1.108 88 S CA -0.803 57.434 58.200 0.062 0.000 0.944 88 S CB 1.794 65.082 63.200 0.147 0.000 1.127 88 S HN 0.221 nan 8.310 nan 0.000 0.511 89 V N 1.753 121.715 119.914 0.080 0.000 2.715 89 V HA 0.639 4.758 4.120 -0.001 0.000 0.310 89 V C -1.181 175.014 176.094 0.169 0.000 1.054 89 V CA -0.675 61.680 62.300 0.091 0.000 0.928 89 V CB 1.458 33.311 31.823 0.051 0.000 1.007 89 V HN 0.794 nan 8.190 nan 0.000 0.437 90 F N 1.823 121.772 119.950 -0.001 0.000 2.540 90 F HA 0.508 5.035 4.527 -0.001 0.000 0.317 90 F C 0.819 176.626 175.800 0.012 0.000 1.104 90 F CA -0.614 57.374 58.000 -0.021 0.000 0.913 90 F CB 1.639 40.556 39.000 -0.139 0.000 1.170 90 F HN 0.799 nan 8.300 nan 0.000 0.450 91 E N 2.766 122.590 120.200 -0.625 0.000 2.805 91 E HA -0.420 3.929 4.350 -0.001 0.000 0.266 91 E C 0.311 176.837 176.600 -0.123 0.000 1.092 91 E CA 1.029 57.198 56.400 -0.385 0.000 0.781 91 E CB -1.287 28.261 29.700 -0.253 0.000 1.379 91 E HN 0.805 nan 8.360 nan 0.000 0.433 92 N N -2.162 116.494 118.700 -0.072 0.000 2.678 92 N HA -0.299 4.440 4.740 -0.001 0.000 0.249 92 N C -0.179 175.367 175.510 0.059 0.000 1.119 92 N CA 1.899 54.945 53.050 -0.008 0.000 0.718 92 N CB -0.785 37.686 38.487 -0.027 0.000 1.060 92 N HN 0.596 nan 8.380 nan 0.000 0.552 93 Y N -1.384 118.839 120.300 -0.129 0.000 2.965 93 Y HA 0.323 4.872 4.550 -0.001 0.000 0.242 93 Y C -0.439 175.345 175.900 -0.192 0.000 1.078 93 Y CA -0.043 57.927 58.100 -0.217 0.000 1.288 93 Y CB 0.095 38.314 38.460 -0.401 0.000 1.459 93 Y HN 0.039 nan 8.280 nan 0.000 0.438 94 Y N 1.322 121.607 120.300 -0.025 0.000 2.304 94 Y HA 0.487 5.036 4.550 -0.001 0.000 0.327 94 Y C 0.038 175.914 175.900 -0.040 0.000 1.209 94 Y CA -0.825 57.218 58.100 -0.094 0.000 1.299 94 Y CB 0.965 39.380 38.460 -0.076 0.000 1.249 94 Y HN -0.281 nan 8.280 nan 0.000 0.519 95 V N 4.970 124.969 119.914 0.142 0.000 2.581 95 V HA 0.486 4.606 4.120 -0.001 0.000 0.303 95 V C -0.118 175.936 176.094 -0.067 0.000 1.041 95 V CA -0.955 61.331 62.300 -0.023 0.000 0.907 95 V CB 1.506 33.257 31.823 -0.120 0.000 0.994 95 V HN 0.625 nan 8.190 nan 0.000 0.442 96 I N 1.229 121.696 120.570 -0.172 0.000 2.569 96 I HA 0.669 4.838 4.170 -0.001 0.000 0.296 96 I C -1.703 174.316 176.117 -0.163 0.000 1.028 96 I CA -0.810 60.464 61.300 -0.043 0.000 1.082 96 I CB 2.107 40.130 38.000 0.037 0.000 1.264 96 I HN 0.463 nan 8.210 nan 0.000 0.429 97 Y N 3.643 124.174 120.300 0.385 0.000 2.328 97 Y HA 0.564 5.113 4.550 -0.001 0.000 0.333 97 Y C 0.384 176.562 175.900 0.464 0.000 0.958 97 Y CA -0.564 57.723 58.100 0.311 0.000 1.167 97 Y CB 1.945 40.394 38.460 -0.018 0.000 1.151 97 Y HN 0.724 nan 8.280 nan 0.000 0.470 98 S N 0.697 116.649 115.700 0.419 0.000 2.568 98 S HA 0.592 5.062 4.470 -0.001 0.000 0.302 98 S C -0.265 174.375 174.600 0.067 0.000 1.082 98 S CA -1.060 57.169 58.200 0.048 0.000 1.009 98 S CB 1.757 64.653 63.200 -0.506 0.000 1.069 98 S HN 0.557 nan 8.310 nan 0.000 0.500 99 S N 0.663 116.327 115.700 -0.060 0.000 2.560 99 S HA 0.236 4.706 4.470 -0.001 0.000 0.284 99 S C 1.286 175.722 174.600 -0.275 0.000 1.327 99 S CA 0.190 58.247 58.200 -0.239 0.000 1.055 99 S CB 0.099 63.254 63.200 -0.077 0.000 0.868 99 S HN 1.034 nan 8.310 nan 0.000 0.506 100 T N 3.094 117.447 114.554 -0.335 0.000 3.086 100 T HA 0.257 4.607 4.350 -0.001 0.000 0.250 100 T C 1.340 175.824 174.700 -0.360 0.000 1.074 100 T CA 0.042 61.975 62.100 -0.278 0.000 0.988 100 T CB -0.205 68.531 68.868 -0.219 0.000 0.988 100 T HN 0.560 nan 8.240 nan 0.000 0.530 101 L N -1.518 119.385 121.223 -0.533 0.000 2.445 101 L HA 0.427 4.767 4.340 -0.001 0.000 0.207 101 L C -0.088 176.281 176.870 -0.835 0.000 1.053 101 L CA -0.131 54.245 54.840 -0.773 0.000 0.841 101 L CB 0.228 41.549 42.059 -1.231 0.000 1.074 101 L HN 0.181 nan 8.230 nan 0.000 0.479 102 Y N 0.872 120.929 120.300 -0.405 0.000 2.446 102 Y HA 0.654 5.203 4.550 -0.003 0.000 0.338 102 Y C 0.158 175.390 175.900 -1.112 0.000 1.055 102 Y CA -1.317 56.333 58.100 -0.750 0.000 1.101 102 Y CB 1.176 39.126 38.460 -0.850 0.000 1.221 102 Y HN 0.050 nan 8.280 nan 0.000 0.460 103 R N -0.307 119.516 120.500 -1.129 0.000 2.741 103 R HA 0.407 4.746 4.340 -0.001 0.000 0.274 103 R C -1.513 174.422 176.300 -0.608 0.000 1.029 103 R CA -1.244 54.239 56.100 -1.027 0.000 0.880 103 R CB 0.963 30.993 30.300 -0.450 0.000 1.264 103 R HN 0.383 nan 8.270 nan 0.000 0.465 104 Q N 1.847 121.566 119.800 -0.134 0.000 2.337 104 Q HA 0.077 4.417 4.340 -0.001 0.000 0.270 104 Q C -0.494 175.514 176.000 0.013 0.000 1.002 104 Q CA 0.476 56.346 55.803 0.111 0.000 0.888 104 Q CB 0.855 29.709 28.738 0.195 0.000 1.222 104 Q HN 0.449 nan 8.270 nan 0.000 0.400 105 Q N 2.111 121.934 119.800 0.037 0.000 2.364 105 Q HA -0.019 4.321 4.340 -0.001 0.000 0.267 105 Q C 0.370 176.382 176.000 0.020 0.000 0.999 105 Q CA -0.135 55.675 55.803 0.012 0.000 0.886 105 Q CB 0.739 29.492 28.738 0.025 0.000 1.243 105 Q HN 0.524 nan 8.270 nan 0.000 0.415 106 E N -0.293 119.910 120.200 0.006 0.000 4.724 106 E HA -0.323 4.027 4.350 -0.001 0.000 0.169 106 E C 1.498 178.107 176.600 0.015 0.000 1.223 106 E CA 2.284 58.691 56.400 0.011 0.000 2.386 106 E CB -1.743 27.968 29.700 0.017 0.000 1.790 106 E HN 0.774 nan 8.360 nan 0.000 0.449 107 S N -0.074 115.642 115.700 0.027 0.000 2.395 107 S HA 0.181 4.650 4.470 -0.001 0.000 0.225 107 S C 1.751 176.368 174.600 0.028 0.000 1.027 107 S CA 2.277 60.498 58.200 0.035 0.000 0.965 107 S CB 0.437 63.670 63.200 0.055 0.000 0.812 107 S HN 1.295 nan 8.310 nan 0.000 0.482 108 G N 1.449 110.256 108.800 0.013 0.000 2.159 108 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.256 108 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.256 108 G C 0.123 175.026 174.900 0.005 0.000 0.977 108 G CA 0.196 45.289 45.100 -0.011 0.000 0.652 108 G HN 0.813 nan 8.290 nan 0.000 0.531 109 R N 0.875 121.408 120.500 0.055 0.000 2.522 109 R HA 0.531 4.871 4.340 -0.001 0.000 0.284 109 R C 1.056 177.415 176.300 0.099 0.000 1.032 109 R CA 0.447 56.616 56.100 0.115 0.000 1.049 109 R CB 0.154 30.553 30.300 0.166 0.000 0.956 109 R HN 0.692 nan 8.270 nan 0.000 0.422 110 A N 4.436 127.302 122.820 0.076 0.000 2.346 110 A HA 0.228 4.548 4.320 -0.001 0.000 0.252 110 A C -1.088 176.527 177.584 0.051 0.000 1.089 110 A CA -0.270 51.691 52.037 -0.127 0.000 0.797 110 A CB 0.253 19.006 19.000 -0.412 0.000 1.047 110 A HN 0.714 nan 8.150 nan 0.000 0.494 111 W N -0.066 121.013 121.300 -0.369 0.000 2.529 111 W HA 0.670 5.329 4.660 -0.001 0.000 0.321 111 W C -1.160 175.164 176.519 -0.325 0.000 1.047 111 W CA -0.851 56.389 57.345 -0.175 0.000 1.216 111 W CB 0.822 30.257 29.460 -0.042 0.000 1.357 111 W HN 0.446 nan 8.180 nan 0.000 0.489 112 F N 2.370 122.495 119.950 0.291 0.000 2.598 112 F HA 0.486 5.014 4.527 0.001 0.000 0.327 112 F C -0.043 175.892 175.800 0.226 0.000 1.057 112 F CA -1.482 56.673 58.000 0.260 0.000 0.957 112 F CB 1.029 40.134 39.000 0.175 0.000 1.278 112 F HN -0.054 nan 8.300 nan 0.000 0.484 113 L N 1.688 123.195 121.223 0.472 0.000 2.367 113 L HA 0.763 5.103 4.340 -0.001 0.000 0.275 113 L C -0.122 176.956 176.870 0.345 0.000 1.129 113 L CA 0.436 55.439 54.840 0.271 0.000 0.839 113 L CB 0.232 42.301 42.059 0.016 0.000 1.133 113 L HN 0.664 nan 8.230 nan 0.000 0.453 114 G N 5.052 113.989 108.800 0.229 0.000 2.673 114 G HA2 0.543 4.503 3.960 -0.001 0.000 0.292 114 G HA3 0.543 4.503 3.960 -0.001 0.000 0.292 114 G C -2.031 172.895 174.900 0.043 0.000 1.450 114 G CA -0.793 44.389 45.100 0.136 0.000 0.837 114 G HN 0.677 nan 8.290 nan 0.000 0.505 115 L N 1.153 122.331 121.223 -0.075 0.000 2.362 115 L HA 0.458 4.797 4.340 -0.001 0.000 0.271 115 L C -0.067 176.703 176.870 -0.167 0.000 1.002 115 L CA -1.249 53.522 54.840 -0.116 0.000 0.818 115 L CB 2.326 44.302 42.059 -0.139 0.000 1.298 115 L HN 0.793 nan 8.230 nan 0.000 0.420 116 N N 1.330 119.940 118.700 -0.151 0.000 2.418 116 N HA 0.208 4.947 4.740 -0.001 0.000 0.283 116 N C 0.412 175.852 175.510 -0.118 0.000 1.267 116 N CA -0.679 52.292 53.050 -0.131 0.000 0.975 116 N CB 0.503 38.930 38.487 -0.100 0.000 1.167 116 N HN 0.279 nan 8.380 nan 0.000 0.581 117 K N -0.914 119.448 120.400 -0.062 0.000 2.152 117 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 117 K C 1.540 178.195 176.600 0.091 0.000 1.048 117 K CA 1.971 58.272 56.287 0.024 0.000 0.933 117 K CB -0.917 31.589 32.500 0.009 0.000 0.721 117 K HN 0.855 nan 8.250 nan 0.000 0.447 118 E N 0.431 120.607 120.200 -0.039 0.000 2.502 118 E HA 0.145 4.494 4.350 -0.001 0.000 0.194 118 E C 1.076 177.425 176.600 -0.418 0.000 1.062 118 E CA 0.702 57.059 56.400 -0.073 0.000 0.867 118 E CB -0.715 28.951 29.700 -0.056 0.000 0.888 118 E HN 0.412 nan 8.360 nan 0.000 0.510 119 G N 0.312 108.652 108.800 -0.766 0.000 2.176 119 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.252 119 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.252 119 G C 0.121 174.722 174.900 -0.498 0.000 1.024 119 G CA 0.414 44.771 45.100 -1.238 0.000 0.755 119 G HN 0.439 nan 8.290 nan 0.000 0.507 120 Q N -0.486 119.147 119.800 -0.279 0.000 2.348 120 Q HA 0.560 4.900 4.340 -0.001 0.000 0.271 120 Q C 0.719 176.668 176.000 -0.084 0.000 1.067 120 Q CA -0.989 54.733 55.803 -0.135 0.000 0.839 120 Q CB 1.695 30.379 28.738 -0.090 0.000 1.354 120 Q HN 0.241 nan 8.270 nan 0.000 0.447 121 I N 1.918 122.471 120.570 -0.028 0.000 2.754 121 I HA 0.106 4.275 4.170 -0.001 0.000 0.285 121 I C 0.605 176.723 176.117 0.001 0.000 1.166 121 I CA 0.470 61.773 61.300 0.005 0.000 1.417 121 I CB 0.093 38.120 38.000 0.044 0.000 1.382 121 I HN 0.522 nan 8.210 nan 0.000 0.588 122 M N 4.362 123.961 119.600 -0.002 0.000 2.705 122 M HA 0.359 4.838 4.480 -0.001 0.000 0.311 122 M C 0.106 176.389 176.300 -0.028 0.000 1.214 122 M CA -0.830 54.456 55.300 -0.023 0.000 0.920 122 M CB 1.663 34.233 32.600 -0.050 0.000 1.687 122 M HN 0.332 nan 8.290 nan 0.000 0.481 123 K N 0.298 120.645 120.400 -0.089 0.000 2.401 123 K HA 0.154 4.474 4.320 -0.001 0.000 0.278 123 K C 1.100 177.561 176.600 -0.231 0.000 1.018 123 K CA 0.196 56.356 56.287 -0.211 0.000 0.981 123 K CB 0.832 33.128 32.500 -0.339 0.000 0.933 123 K HN 0.815 nan 8.250 nan 0.000 0.477 124 G N 3.406 112.048 108.800 -0.264 0.000 2.469 124 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.220 124 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.220 124 G C 1.055 175.748 174.900 -0.344 0.000 1.136 124 G CA 1.128 46.117 45.100 -0.185 0.000 0.759 124 G HN 0.903 nan 8.290 nan 0.000 0.562 125 N N 0.407 118.622 118.700 -0.808 0.000 2.494 125 N HA -0.022 4.717 4.740 -0.001 0.000 0.182 125 N C 1.832 177.189 175.510 -0.254 0.000 1.076 125 N CA 0.290 52.905 53.050 -0.724 0.000 0.908 125 N CB -0.284 37.635 38.487 -0.947 0.000 0.967 125 N HN 0.335 nan 8.380 nan 0.000 0.449 126 R N 0.138 120.510 120.500 -0.214 0.000 2.300 126 R HA 0.247 4.586 4.340 -0.001 0.000 0.199 126 R C -0.064 176.195 176.300 -0.069 0.000 0.920 126 R CA -0.054 55.973 56.100 -0.122 0.000 1.046 126 R CB 0.686 30.907 30.300 -0.131 0.000 0.984 126 R HN 0.006 nan 8.270 nan 0.000 0.493 127 V N 2.372 122.273 119.914 -0.022 0.000 2.406 127 V HA 0.160 4.279 4.120 -0.001 0.000 0.272 127 V C 0.021 176.141 176.094 0.042 0.000 1.043 127 V CA -0.295 62.004 62.300 -0.002 0.000 0.915 127 V CB 1.236 33.108 31.823 0.081 0.000 0.988 127 V HN 0.096 nan 8.190 nan 0.000 0.466 128 K N 3.321 123.648 120.400 -0.123 0.000 2.164 128 K HA 0.381 4.701 4.320 -0.001 0.000 0.258 128 K C 0.947 177.276 176.600 -0.450 0.000 0.951 128 K CA -0.768 55.424 56.287 -0.158 0.000 0.844 128 K CB 2.046 34.480 32.500 -0.110 0.000 1.099 128 K HN 0.508 nan 8.250 nan 0.000 0.435 129 K N 0.971 121.063 120.400 -0.513 0.000 2.152 129 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 129 K C 1.220 177.482 176.600 -0.564 0.000 1.048 129 K CA 2.099 57.994 56.287 -0.654 0.000 0.933 129 K CB 0.022 32.335 32.500 -0.313 0.000 0.721 129 K HN 0.766 nan 8.250 nan 0.000 0.447 130 T N -1.159 113.181 114.554 -0.357 0.000 3.113 130 T HA 0.124 4.474 4.350 -0.001 0.000 0.256 130 T C 0.474 174.962 174.700 -0.353 0.000 1.131 130 T CA -0.113 61.815 62.100 -0.288 0.000 1.074 130 T CB 0.168 69.020 68.868 -0.026 0.000 0.944 130 T HN -0.073 nan 8.240 nan 0.000 0.516 131 K N 1.800 121.899 120.400 -0.502 0.000 2.098 131 K HA 0.348 4.667 4.320 -0.001 0.000 0.258 131 K C -2.164 173.868 176.600 -0.947 0.000 0.973 131 K CA -2.727 53.253 56.287 -0.511 0.000 0.898 131 K CB 1.459 33.742 32.500 -0.361 0.000 1.057 131 K HN -0.153 nan 8.250 nan 0.000 0.447 132 P HA -0.149 nan 4.420 nan 0.000 0.220 132 P C 1.138 177.985 177.300 -0.755 0.000 1.148 132 P CA 1.155 63.783 63.100 -0.785 0.000 0.803 132 P CB 0.245 31.718 31.700 -0.378 0.000 0.782 133 S N -0.528 114.831 115.700 -0.568 0.000 2.419 133 S HA -0.171 4.298 4.470 -0.001 0.000 0.235 133 S C 1.961 176.267 174.600 -0.491 0.000 1.019 133 S CA 1.726 59.658 58.200 -0.446 0.000 0.982 133 S CB -1.540 61.484 63.200 -0.292 0.000 0.789 133 S HN 0.289 nan 8.310 nan 0.000 0.490 134 S N 0.285 115.627 115.700 -0.597 0.000 2.524 134 S HA 0.128 4.597 4.470 -0.001 0.000 0.216 134 S C 0.307 174.727 174.600 -0.300 0.000 0.987 134 S CA -0.664 57.295 58.200 -0.403 0.000 0.909 134 S CB -0.802 62.057 63.200 -0.568 0.000 0.781 134 S HN 0.751 nan 8.310 nan 0.000 0.521 135 H N 0.354 119.083 119.070 -0.568 0.000 2.742 135 H HA 0.450 5.005 4.556 -0.001 0.000 0.302 135 H C -1.197 173.792 175.328 -0.566 0.000 1.069 135 H CA -0.474 55.249 56.048 -0.540 0.000 1.446 135 H CB 0.313 29.512 29.762 -0.937 0.000 1.462 135 H HN 0.238 nan 8.280 nan 0.000 0.499 136 F N 1.526 121.551 119.950 0.124 0.000 2.577 136 F HA 0.363 4.890 4.527 -0.001 0.000 0.318 136 F C -0.452 175.477 175.800 0.215 0.000 1.065 136 F CA -1.067 57.026 58.000 0.153 0.000 0.929 136 F CB 1.834 40.956 39.000 0.203 0.000 1.237 136 F HN 0.199 nan 8.300 nan 0.000 0.468 137 V N 3.425 123.591 119.914 0.420 0.000 2.326 137 V HA 0.356 4.475 4.120 -0.001 0.000 0.281 137 V C -2.428 173.818 176.094 0.254 0.000 1.015 137 V CA -2.046 60.379 62.300 0.209 0.000 0.823 137 V CB 1.287 33.220 31.823 0.183 0.000 1.009 137 V HN 0.455 nan 8.190 nan 0.000 0.436 138 P HA 0.275 nan 4.420 nan 0.000 0.271 138 P C -0.657 176.735 177.300 0.154 0.000 1.220 138 P CA -0.159 63.051 63.100 0.184 0.000 0.768 138 P CB 0.370 32.162 31.700 0.153 0.000 0.848 139 K N 4.626 125.137 120.400 0.185 0.000 2.592 139 K HA 0.343 4.662 4.320 -0.001 0.000 0.212 139 K C -2.643 174.031 176.600 0.124 0.000 1.013 139 K CA -1.897 54.483 56.287 0.157 0.000 1.034 139 K CB 1.164 33.791 32.500 0.213 0.000 1.292 139 K HN 0.283 nan 8.250 nan 0.000 0.521 140 P HA -0.010 nan 4.420 nan 0.000 0.265 140 P C 0.769 178.101 177.300 0.053 0.000 1.193 140 P CA -0.066 63.077 63.100 0.070 0.000 0.765 140 P CB 0.455 32.190 31.700 0.058 0.000 0.823 141 I N -0.785 119.808 120.570 0.039 0.000 3.059 141 I HA 0.199 4.369 4.170 -0.001 0.000 0.270 141 I C 0.449 176.575 176.117 0.014 0.000 1.238 141 I CA 0.681 61.992 61.300 0.018 0.000 1.478 141 I CB -1.092 36.909 38.000 0.002 0.000 1.097 141 I HN 0.389 nan 8.210 nan 0.000 0.455 142 E N 0.222 120.435 120.200 0.020 0.000 7.503 142 E HA 0.100 4.450 4.350 -0.001 0.000 0.240 142 E C -1.038 175.568 176.600 0.011 0.000 0.847 142 E CA 0.450 56.860 56.400 0.016 0.000 1.600 142 E CB -1.815 27.893 29.700 0.013 0.000 0.902 142 E HN 0.301 nan 8.360 nan 0.000 0.263 143 V N 0.000 119.921 119.914 0.012 0.000 2.409 143 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 143 V CA 0.000 62.305 62.300 0.008 0.000 1.235 143 V CB 0.000 31.829 31.823 0.010 0.000 1.184 143 V HN 0.000 nan 8.190 nan 0.000 0.556