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 3c6l_1_E DATA FIRST_RESID 1 DATA SEQUENCE QQVRQSPQSL TVWEGETAIL NcSYEDSTFD YFPWYHQFPG ESPALLIAIR DATA SEQUENCE PVSNKKEDGR FTIFFNKREK KFSLHIADSQ PGDSATYFcA ASDXXXNRIF DATA SEQUENCE FGDGTQLVVK PNIQNPEPAV YQLKDPRSQD STLcLFTDFD SQINVPKTME DATA SEQUENCE SGTFITDKTV LDMKAMDSKS NGAIAWSNQT SFTcQDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 Q N -1.078 118.764 119.800 0.070 0.000 2.353 2 Q HA 0.766 5.106 4.340 0.000 0.000 0.275 2 Q C -1.268 174.802 176.000 0.116 0.000 1.029 2 Q CA -1.149 54.726 55.803 0.120 0.000 0.848 2 Q CB 1.927 30.763 28.738 0.164 0.000 1.390 2 Q HN -0.020 nan 8.270 nan 0.000 0.401 3 V N 1.523 121.500 119.914 0.106 0.000 2.863 3 V HA 0.546 4.666 4.120 0.000 0.000 0.307 3 V C -0.316 175.845 176.094 0.112 0.000 1.061 3 V CA -0.726 61.649 62.300 0.125 0.000 1.024 3 V CB 1.349 33.227 31.823 0.091 0.000 1.049 3 V HN 0.676 nan 8.190 nan 0.000 0.471 4 R N 1.998 122.552 120.500 0.090 0.000 2.388 4 R HA 0.451 4.792 4.340 0.000 0.000 0.314 4 R C -0.665 175.643 176.300 0.012 0.000 0.959 4 R CA -0.305 55.827 56.100 0.053 0.000 0.851 4 R CB 1.197 31.521 30.300 0.039 0.000 1.168 4 R HN 0.747 nan 8.270 nan 0.000 0.472 5 Q N 1.550 121.372 119.800 0.038 0.000 2.372 5 Q HA 0.295 4.635 4.340 0.000 0.000 0.259 5 Q C 0.282 176.307 176.000 0.043 0.000 0.993 5 Q CA -0.134 55.688 55.803 0.033 0.000 0.854 5 Q CB 1.558 30.350 28.738 0.089 0.000 1.231 5 Q HN 0.666 nan 8.270 nan 0.000 0.462 6 S N 3.825 119.537 115.700 0.020 0.000 2.325 6 S HA 0.107 4.577 4.470 0.000 0.000 0.213 6 S C -1.494 173.122 174.600 0.027 0.000 1.031 6 S CA 0.255 58.466 58.200 0.019 0.000 0.984 6 S CB -0.394 62.806 63.200 0.000 0.000 0.939 6 S HN 0.640 nan 8.310 nan 0.000 0.438 7 P HA 0.086 nan 4.420 nan 0.000 0.250 7 P C 0.101 177.424 177.300 0.037 0.000 1.198 7 P CA 0.265 63.380 63.100 0.024 0.000 1.118 7 P CB 0.231 31.941 31.700 0.017 0.000 1.208 8 Q N 3.327 123.147 119.800 0.034 0.000 2.061 8 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 8 Q C 0.213 176.233 176.000 0.033 0.000 0.984 8 Q CA 1.682 57.508 55.803 0.039 0.000 0.846 8 Q CB 0.034 28.793 28.738 0.035 0.000 0.902 8 Q HN 0.477 nan 8.270 nan 0.000 0.421 9 S N -1.459 114.257 115.700 0.026 0.000 2.541 9 S HA 0.658 5.128 4.470 0.000 0.000 0.271 9 S C -1.295 173.315 174.600 0.018 0.000 1.133 9 S CA -1.081 57.132 58.200 0.022 0.000 0.876 9 S CB 1.840 65.051 63.200 0.017 0.000 1.105 9 S HN 0.211 nan 8.310 nan 0.000 0.470 10 L N 1.339 122.571 121.223 0.016 0.000 2.393 10 L HA 0.915 5.255 4.340 0.000 0.000 0.260 10 L C -1.130 175.735 176.870 -0.008 0.000 1.002 10 L CA 0.094 54.938 54.840 0.007 0.000 0.818 10 L CB 2.432 44.496 42.059 0.008 0.000 1.369 10 L HN 1.155 nan 8.230 nan 0.000 0.412 11 T N 1.274 115.814 114.554 -0.024 0.000 3.071 11 T HA 0.742 5.092 4.350 0.000 0.000 0.311 11 T C -0.940 173.714 174.700 -0.076 0.000 1.042 11 T CA -0.436 61.622 62.100 -0.069 0.000 1.028 11 T CB 0.975 69.786 68.868 -0.096 0.000 1.068 11 T HN 1.030 nan 8.240 nan 0.000 0.451 12 V N -0.814 119.034 119.914 -0.110 0.000 3.087 12 V HA 0.837 4.957 4.120 0.000 0.000 0.306 12 V C -1.257 174.771 176.094 -0.110 0.000 1.187 12 V CA -1.645 60.625 62.300 -0.049 0.000 0.999 12 V CB 1.254 33.092 31.823 0.025 0.000 1.049 12 V HN 0.961 nan 8.190 nan 0.000 0.431 13 W N 0.588 121.884 121.300 -0.006 0.000 2.184 13 W HA 0.505 5.165 4.660 0.000 0.000 0.338 13 W C 0.979 177.488 176.519 -0.016 0.000 1.257 13 W CA 0.074 57.413 57.345 -0.010 0.000 1.243 13 W CB 0.166 29.620 29.460 -0.011 0.000 1.122 13 W HN 0.722 nan 8.180 nan 0.000 0.585 14 E N 0.600 120.920 120.200 0.201 0.000 2.516 14 E HA -0.024 4.326 4.350 0.000 0.000 0.270 14 E C 1.407 178.061 176.600 0.090 0.000 1.130 14 E CA 1.368 57.831 56.400 0.105 0.000 1.023 14 E CB 0.021 29.777 29.700 0.094 0.000 1.004 14 E HN 0.830 nan 8.360 nan 0.000 0.463 15 G N 1.166 109.988 108.800 0.037 0.000 2.366 15 G HA2 -0.417 3.543 3.960 0.000 0.000 0.263 15 G HA3 -0.417 3.543 3.960 0.000 0.000 0.263 15 G C 0.437 175.344 174.900 0.011 0.000 0.986 15 G CA 1.239 46.348 45.100 0.015 0.000 0.632 15 G HN 0.635 nan 8.290 nan 0.000 0.555 16 E N 1.002 121.225 120.200 0.039 0.000 2.397 16 E HA 0.477 4.827 4.350 0.000 0.000 0.254 16 E C 0.665 177.265 176.600 0.001 0.000 1.231 16 E CA 0.273 56.693 56.400 0.033 0.000 0.954 16 E CB 0.331 30.081 29.700 0.083 0.000 1.024 16 E HN 0.366 nan 8.360 nan 0.000 0.481 17 T N -0.395 114.156 114.554 -0.004 0.000 2.758 17 T HA 0.663 5.013 4.350 0.000 0.000 0.285 17 T C -0.375 174.321 174.700 -0.007 0.000 0.981 17 T CA -0.944 61.145 62.100 -0.018 0.000 0.965 17 T CB 1.455 70.306 68.868 -0.028 0.000 0.927 17 T HN 0.472 nan 8.240 nan 0.000 0.448 18 A N 4.474 127.278 122.820 -0.028 0.000 2.301 18 A HA 0.765 5.085 4.320 0.000 0.000 0.312 18 A C 0.299 177.839 177.584 -0.074 0.000 1.182 18 A CA -1.159 50.849 52.037 -0.048 0.000 0.826 18 A CB 0.060 19.016 19.000 -0.073 0.000 1.134 18 A HN 1.146 nan 8.150 nan 0.000 0.501 19 I N 0.380 120.895 120.570 -0.092 0.000 2.439 19 I HA 0.622 4.792 4.170 0.000 0.000 0.285 19 I C -1.386 174.616 176.117 -0.193 0.000 1.021 19 I CA -0.616 60.567 61.300 -0.195 0.000 1.091 19 I CB 1.420 39.342 38.000 -0.131 0.000 1.242 19 I HN 0.388 nan 8.210 nan 0.000 0.439 20 L N 6.138 127.205 121.223 -0.261 0.000 2.298 20 L HA 0.529 4.869 4.340 0.000 0.000 0.284 20 L C -0.552 176.281 176.870 -0.062 0.000 1.013 20 L CA -0.561 54.205 54.840 -0.123 0.000 0.824 20 L CB 1.201 43.198 42.059 -0.103 0.000 1.221 20 L HN 0.620 nan 8.230 nan 0.000 0.418 21 N N 2.044 120.719 118.700 -0.042 0.000 2.473 21 N HA 0.530 5.270 4.740 0.000 0.000 0.291 21 N C -0.925 174.522 175.510 -0.105 0.000 1.083 21 N CA -0.320 52.686 53.050 -0.073 0.000 0.951 21 N CB 2.156 40.596 38.487 -0.079 0.000 1.164 21 N HN 0.465 nan 8.380 nan 0.000 0.480 22 c N -0.063 118.352 118.600 -0.307 0.000 2.797 22 c HA 0.703 5.273 4.570 0.000 0.000 0.306 22 c C -0.069 173.825 174.090 -0.327 0.000 1.207 22 c CA -0.573 55.471 56.329 -0.474 0.000 1.507 22 c CB 1.746 43.618 42.510 -1.063 0.000 2.028 22 c HN 0.712 nan 8.230 nan 0.000 0.475 23 S N 1.172 116.827 115.700 -0.075 0.000 2.572 23 S HA 0.793 5.263 4.470 0.000 0.000 0.274 23 S C -1.348 173.312 174.600 0.100 0.000 1.150 23 S CA -0.445 57.752 58.200 -0.004 0.000 0.944 23 S CB 0.779 63.940 63.200 -0.065 0.000 1.071 23 S HN 0.774 nan 8.310 nan 0.000 0.479 24 Y N 1.751 122.178 120.300 0.212 0.000 2.659 24 Y HA 0.761 5.311 4.550 0.000 0.000 0.333 24 Y C 0.628 176.632 175.900 0.172 0.000 1.064 24 Y CA -0.910 57.299 58.100 0.183 0.000 1.141 24 Y CB 0.729 39.317 38.460 0.214 0.000 1.316 24 Y HN 0.569 nan 8.280 nan 0.000 0.509 25 E N -0.526 119.939 120.200 0.442 0.000 2.354 25 E HA -0.003 4.347 4.350 0.000 0.000 0.203 25 E C -0.365 176.461 176.600 0.378 0.000 0.841 25 E CA -0.116 56.464 56.400 0.300 0.000 1.046 25 E CB 0.342 30.138 29.700 0.160 0.000 1.040 25 E HN 0.710 nan 8.360 nan 0.000 0.504 26 D N 0.827 121.464 120.400 0.395 0.000 2.400 26 D HA -0.026 4.614 4.640 0.000 0.000 0.238 26 D C -0.399 175.998 176.300 0.162 0.000 1.157 26 D CA 0.644 54.714 54.000 0.118 0.000 0.889 26 D CB 1.236 41.884 40.800 -0.254 0.000 1.199 26 D HN -0.060 nan 8.370 nan 0.000 0.436 27 S N 1.084 116.776 115.700 -0.013 0.000 2.256 27 S HA 0.205 4.675 4.470 0.000 0.000 0.210 27 S C 0.456 174.998 174.600 -0.097 0.000 1.329 27 S CA -0.336 57.893 58.200 0.048 0.000 1.267 27 S CB -0.425 62.828 63.200 0.088 0.000 1.086 27 S HN 0.600 nan 8.310 nan 0.000 0.468 28 T N -2.124 112.250 114.554 -0.300 0.000 3.186 28 T HA 0.386 4.736 4.350 0.000 0.000 0.292 28 T C -0.102 174.398 174.700 -0.333 0.000 0.915 28 T CA -0.191 61.728 62.100 -0.303 0.000 0.902 28 T CB -0.424 68.225 68.868 -0.366 0.000 1.192 28 T HN 0.215 nan 8.240 nan 0.000 0.563 29 F N 4.408 124.189 119.950 -0.282 0.000 2.471 29 F HA 0.417 4.945 4.527 0.000 0.000 0.365 29 F C 0.679 176.173 175.800 -0.510 0.000 1.095 29 F CA -1.256 56.417 58.000 -0.544 0.000 1.174 29 F CB 0.708 39.175 39.000 -0.889 0.000 1.105 29 F HN 0.260 nan 8.300 nan 0.000 0.535 30 D N 0.754 121.005 120.400 -0.247 0.000 2.535 30 D HA 0.103 4.743 4.640 0.000 0.000 0.229 30 D C -0.857 175.347 176.300 -0.160 0.000 1.238 30 D CA -0.182 53.728 54.000 -0.151 0.000 0.824 30 D CB -0.211 40.558 40.800 -0.052 0.000 1.045 30 D HN 0.329 nan 8.370 nan 0.000 0.500 31 Y N 0.648 120.552 120.300 -0.661 0.000 2.274 31 Y HA 0.390 4.940 4.550 0.000 0.000 0.323 31 Y C -2.119 173.312 175.900 -0.781 0.000 1.171 31 Y CA -1.629 56.156 58.100 -0.524 0.000 1.163 31 Y CB 0.666 38.951 38.460 -0.291 0.000 1.183 31 Y HN -0.154 nan 8.280 nan 0.000 0.424 32 F N 8.461 127.926 119.950 -0.808 0.000 2.311 32 F HA 0.525 5.052 4.527 0.000 0.000 0.371 32 F C -2.384 172.994 175.800 -0.704 0.000 1.083 32 F CA -1.942 55.583 58.000 -0.791 0.000 1.113 32 F CB 1.024 39.437 39.000 -0.978 0.000 1.349 32 F HN 0.230 nan 8.300 nan 0.000 0.470 33 P HA 0.357 nan 4.420 nan 0.000 0.285 33 P C -1.421 175.857 177.300 -0.037 0.000 1.285 33 P CA -0.676 62.275 63.100 -0.249 0.000 0.854 33 P CB 1.857 33.476 31.700 -0.134 0.000 1.180 34 W N -0.169 121.181 121.300 0.083 0.000 2.683 34 W HA 0.423 5.083 4.660 0.000 0.000 0.329 34 W C -0.882 175.705 176.519 0.113 0.000 1.037 34 W CA -0.045 57.425 57.345 0.209 0.000 1.232 34 W CB 1.385 30.921 29.460 0.127 0.000 1.390 34 W HN 0.216 nan 8.180 nan 0.000 0.465 35 Y N 2.468 123.043 120.300 0.458 0.000 2.352 35 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 35 Y C 0.316 176.370 175.900 0.257 0.000 0.992 35 Y CA -1.098 57.180 58.100 0.297 0.000 1.100 35 Y CB 1.187 39.865 38.460 0.364 0.000 1.192 35 Y HN 0.399 nan 8.280 nan 0.000 0.458 36 H N 0.283 119.422 119.070 0.116 0.000 2.466 36 H HA 0.517 5.073 4.556 0.000 0.000 0.338 36 H C -1.090 174.001 175.328 -0.395 0.000 1.091 36 H CA -1.218 54.642 56.048 -0.314 0.000 1.207 36 H CB 1.375 30.834 29.762 -0.505 0.000 1.466 36 H HN 0.597 nan 8.280 nan 0.000 0.493 37 Q N 4.654 124.282 119.800 -0.288 0.000 2.357 37 Q HA 0.306 4.646 4.340 0.000 0.000 0.266 37 Q C -1.311 174.546 176.000 -0.239 0.000 1.021 37 Q CA -0.790 54.910 55.803 -0.171 0.000 0.784 37 Q CB 0.810 29.569 28.738 0.035 0.000 1.243 37 Q HN 0.658 nan 8.270 nan 0.000 0.465 38 F N 4.802 124.787 119.950 0.057 0.000 2.506 38 F HA 0.158 4.685 4.527 0.000 0.000 0.351 38 F C -0.803 174.995 175.800 -0.003 0.000 1.136 38 F CA -1.497 56.502 58.000 -0.003 0.000 1.298 38 F CB 0.572 39.581 39.000 0.015 0.000 1.145 38 F HN 0.570 nan 8.300 nan 0.000 0.593 39 P HA -0.135 nan 4.420 nan 0.000 0.231 39 P C 1.016 178.374 177.300 0.098 0.000 1.154 39 P CA 1.282 64.443 63.100 0.102 0.000 0.762 39 P CB -0.152 31.593 31.700 0.076 0.000 0.790 40 G N -0.447 108.433 108.800 0.133 0.000 2.486 40 G HA2 0.056 4.016 3.960 0.000 0.000 0.210 40 G HA3 0.056 4.016 3.960 0.000 0.000 0.210 40 G C 0.603 175.557 174.900 0.090 0.000 1.168 40 G CA 0.382 45.538 45.100 0.093 0.000 0.820 40 G HN 0.402 nan 8.290 nan 0.000 0.544 41 E N -0.201 120.073 120.200 0.123 0.000 2.623 41 E HA 0.423 4.773 4.350 0.000 0.000 0.146 41 E C 0.021 176.677 176.600 0.093 0.000 0.887 41 E CA -0.218 56.239 56.400 0.096 0.000 0.843 41 E CB -0.390 29.363 29.700 0.087 0.000 2.109 41 E HN 0.144 nan 8.360 nan 0.000 0.407 42 S N 1.182 116.929 115.700 0.079 0.000 2.573 42 S HA 0.376 4.846 4.470 0.000 0.000 0.277 42 S C -1.944 172.696 174.600 0.067 0.000 1.346 42 S CA -0.859 57.375 58.200 0.058 0.000 1.034 42 S CB -0.231 62.996 63.200 0.045 0.000 0.879 42 S HN 0.443 nan 8.310 nan 0.000 0.528 43 P HA 0.526 nan 4.420 nan 0.000 0.276 43 P C -0.941 176.398 177.300 0.065 0.000 1.244 43 P CA -0.469 62.667 63.100 0.060 0.000 0.801 43 P CB 1.055 32.809 31.700 0.090 0.000 1.006 44 A N 1.614 124.389 122.820 -0.075 0.000 2.566 44 A HA 0.560 4.881 4.320 0.000 0.000 0.292 44 A C -1.232 176.074 177.584 -0.462 0.000 1.112 44 A CA -0.782 51.152 52.037 -0.172 0.000 0.707 44 A CB 0.943 19.790 19.000 -0.255 0.000 1.302 44 A HN 0.516 nan 8.150 nan 0.000 0.409 45 L N 0.875 121.784 121.223 -0.523 0.000 2.380 45 L HA 0.475 4.816 4.340 0.000 0.000 0.273 45 L C 0.448 177.072 176.870 -0.410 0.000 1.138 45 L CA -0.027 54.321 54.840 -0.820 0.000 0.832 45 L CB 1.128 42.840 42.059 -0.579 0.000 1.124 45 L HN 0.819 nan 8.230 nan 0.000 0.454 46 L N 5.418 126.471 121.223 -0.283 0.000 2.590 46 L HA 0.552 4.892 4.340 0.000 0.000 0.181 46 L C -0.429 176.371 176.870 -0.116 0.000 1.134 46 L CA 0.822 55.603 54.840 -0.099 0.000 0.850 46 L CB 0.281 42.347 42.059 0.012 0.000 1.172 46 L HN 0.587 nan 8.230 nan 0.000 0.498 47 I N -0.660 119.881 120.570 -0.048 0.000 2.752 47 I HA 0.751 4.921 4.170 0.000 0.000 0.295 47 I C -0.572 175.619 176.117 0.123 0.000 1.219 47 I CA -0.623 60.683 61.300 0.010 0.000 1.030 47 I CB 1.270 39.256 38.000 -0.024 0.000 1.259 47 I HN 0.116 nan 8.210 nan 0.000 0.423 48 A N 4.791 127.649 122.820 0.064 0.000 2.437 48 A HA 1.011 5.332 4.320 0.000 0.000 0.292 48 A C -1.190 176.375 177.584 -0.032 0.000 1.173 48 A CA -0.822 51.183 52.037 -0.054 0.000 0.785 48 A CB 1.880 20.724 19.000 -0.260 0.000 1.351 48 A HN 0.898 nan 8.150 nan 0.000 0.431 49 I N -0.774 119.702 120.570 -0.157 0.000 2.918 49 I HA 0.531 4.701 4.170 0.000 0.000 0.301 49 I C -1.227 174.798 176.117 -0.152 0.000 1.312 49 I CA -0.660 60.586 61.300 -0.089 0.000 1.007 49 I CB 1.946 39.912 38.000 -0.057 0.000 1.281 49 I HN 0.831 nan 8.210 nan 0.000 0.440 50 R N 5.058 125.511 120.500 -0.078 0.000 2.803 50 R HA 0.517 4.857 4.340 0.000 0.000 0.276 50 R C -2.607 173.641 176.300 -0.086 0.000 0.978 50 R CA -1.769 54.300 56.100 -0.051 0.000 0.939 50 R CB 1.325 31.655 30.300 0.049 0.000 1.179 50 R HN 0.323 nan 8.270 nan 0.000 0.472 51 P HA -0.105 nan 4.420 nan 0.000 0.249 51 P C -1.140 176.271 177.300 0.185 0.000 1.140 51 P CA 0.896 64.100 63.100 0.175 0.000 0.803 51 P CB 0.225 32.057 31.700 0.220 0.000 0.745 52 V N 2.123 122.198 119.914 0.269 0.000 5.605 52 V HA -0.108 4.012 4.120 0.000 0.000 0.237 52 V C 0.356 176.549 176.094 0.165 0.000 0.985 52 V CA -0.379 62.028 62.300 0.177 0.000 1.482 52 V CB -0.149 31.734 31.823 0.099 0.000 0.187 52 V HN 0.616 nan 8.190 nan 0.000 0.433 53 S N 3.826 119.647 115.700 0.202 0.000 2.657 53 S HA 0.193 4.663 4.470 0.000 0.000 0.318 53 S C 0.246 174.847 174.600 0.002 0.000 1.244 53 S CA 2.092 60.368 58.200 0.126 0.000 1.024 53 S CB -0.019 63.208 63.200 0.044 0.000 0.714 53 S HN 2.305 nan 8.310 nan 0.000 0.478 54 N N 1.138 119.788 118.700 -0.084 0.000 4.345 54 N HA -0.112 4.628 4.740 0.000 0.000 0.336 54 N C -1.879 173.597 175.510 -0.056 0.000 2.140 54 N CA 0.385 53.324 53.050 -0.185 0.000 2.868 54 N CB -0.112 38.267 38.487 -0.180 0.000 0.353 54 N HN 0.614 nan 8.380 nan 0.000 0.690 55 K N 1.974 122.349 120.400 -0.042 0.000 2.550 55 K HA 0.318 4.638 4.320 0.000 0.000 0.252 55 K C 0.175 176.800 176.600 0.042 0.000 0.943 55 K CA -0.631 55.672 56.287 0.026 0.000 0.806 55 K CB 1.313 33.854 32.500 0.070 0.000 1.289 55 K HN 0.691 nan 8.250 nan 0.000 0.435 56 K N 1.116 121.545 120.400 0.048 0.000 2.102 56 K HA 0.035 4.355 4.320 0.000 0.000 0.206 56 K C -0.000 176.657 176.600 0.095 0.000 1.031 56 K CA 0.248 56.571 56.287 0.061 0.000 0.962 56 K CB -0.432 32.094 32.500 0.044 0.000 0.811 56 K HN 0.515 nan 8.250 nan 0.000 0.453 57 E N 2.661 122.914 120.200 0.089 0.000 2.608 57 E HA -0.225 4.125 4.350 0.000 0.000 0.357 57 E C -0.911 175.794 176.600 0.175 0.000 0.695 57 E CA 1.270 57.734 56.400 0.107 0.000 1.277 57 E CB -0.633 29.117 29.700 0.085 0.000 0.662 57 E HN 0.428 nan 8.360 nan 0.000 0.433 58 D N 2.313 122.816 120.400 0.172 0.000 3.003 58 D HA -0.163 4.477 4.640 0.000 0.000 0.223 58 D C 0.118 176.553 176.300 0.226 0.000 1.204 58 D CA 1.304 55.450 54.000 0.244 0.000 0.828 58 D CB -1.161 39.873 40.800 0.389 0.000 0.918 58 D HN 0.721 nan 8.370 nan 0.000 0.401 59 G N 1.305 110.171 108.800 0.110 0.000 2.317 59 G HA2 -0.063 3.897 3.960 0.000 0.000 0.286 59 G HA3 -0.063 3.897 3.960 0.000 0.000 0.286 59 G C 1.245 176.123 174.900 -0.036 0.000 0.839 59 G CA 0.346 45.473 45.100 0.046 0.000 1.389 59 G HN 0.530 nan 8.290 nan 0.000 0.344 60 R N 0.547 120.981 120.500 -0.109 0.000 1.653 60 R HA -0.072 4.268 4.340 0.000 0.000 0.040 60 R C -0.441 175.580 176.300 -0.467 0.000 0.794 60 R CA 0.029 55.910 56.100 -0.365 0.000 3.152 60 R CB -0.065 29.859 30.300 -0.627 0.000 0.856 60 R HN 0.452 nan 8.270 nan 0.000 0.557 61 F N 1.776 121.724 119.950 -0.003 0.000 2.492 61 F HA 0.574 5.101 4.527 0.000 0.000 0.327 61 F C 0.515 176.325 175.800 0.016 0.000 1.079 61 F CA -0.644 57.339 58.000 -0.029 0.000 0.967 61 F CB 2.063 41.024 39.000 -0.065 0.000 1.169 61 F HN -0.169 nan 8.300 nan 0.000 0.472 62 T N 0.198 114.894 114.554 0.237 0.000 2.993 62 T HA 0.712 5.062 4.350 0.000 0.000 0.312 62 T C -1.080 173.801 174.700 0.301 0.000 1.115 62 T CA -0.669 61.582 62.100 0.251 0.000 1.027 62 T CB 1.105 70.171 68.868 0.330 0.000 1.116 62 T HN 0.472 nan 8.240 nan 0.000 0.464 63 I N 2.789 123.504 120.570 0.243 0.000 2.362 63 I HA 0.453 4.623 4.170 0.000 0.000 0.289 63 I C -0.960 175.367 176.117 0.350 0.000 0.994 63 I CA -0.930 60.560 61.300 0.317 0.000 1.158 63 I CB 1.287 39.463 38.000 0.294 0.000 1.315 63 I HN 0.553 nan 8.210 nan 0.000 0.451 64 F N 6.594 126.705 119.950 0.269 0.000 2.334 64 F HA 0.339 4.867 4.527 0.000 0.000 0.367 64 F C -0.211 175.786 175.800 0.328 0.000 1.115 64 F CA -0.550 57.607 58.000 0.261 0.000 1.116 64 F CB 0.689 39.836 39.000 0.246 0.000 1.230 64 F HN 0.236 nan 8.300 nan 0.000 0.484 65 F N 4.934 124.995 119.950 0.185 0.000 2.427 65 F HA 0.421 4.948 4.527 0.000 0.000 0.346 65 F C -0.266 175.582 175.800 0.080 0.000 1.120 65 F CA -0.900 57.168 58.000 0.113 0.000 1.033 65 F CB 0.822 39.812 39.000 -0.016 0.000 1.126 65 F HN 0.332 nan 8.300 nan 0.000 0.462 66 N N 6.607 124.958 118.700 -0.582 0.000 2.746 66 N HA 0.099 4.839 4.740 0.000 0.000 0.250 66 N C 0.663 175.741 175.510 -0.720 0.000 1.146 66 N CA -0.101 52.667 53.050 -0.470 0.000 0.828 66 N CB 0.991 39.370 38.487 -0.180 0.000 1.158 66 N HN 0.911 nan 8.380 nan 0.000 0.519 67 K N 2.258 122.165 120.400 -0.822 0.000 2.032 67 K HA -0.109 4.211 4.320 0.000 0.000 0.209 67 K C 1.731 178.208 176.600 -0.205 0.000 1.048 67 K CA 1.040 57.033 56.287 -0.489 0.000 0.927 67 K CB 0.124 32.537 32.500 -0.145 0.000 0.712 67 K HN 0.384 nan 8.250 nan 0.000 0.441 68 R N 0.453 120.861 120.500 -0.153 0.000 2.170 68 R HA -0.131 4.209 4.340 0.000 0.000 0.242 68 R C 1.076 177.319 176.300 -0.095 0.000 1.145 68 R CA 1.776 57.826 56.100 -0.084 0.000 0.984 68 R CB 0.123 30.387 30.300 -0.059 0.000 0.869 68 R HN 0.339 nan 8.270 nan 0.000 0.455 69 E N -0.316 119.797 120.200 -0.144 0.000 2.489 69 E HA 0.024 4.374 4.350 0.000 0.000 0.204 69 E C -0.321 176.155 176.600 -0.206 0.000 1.006 69 E CA -0.097 56.221 56.400 -0.136 0.000 0.936 69 E CB 0.689 30.324 29.700 -0.108 0.000 1.002 69 E HN 0.176 nan 8.360 nan 0.000 0.488 70 K N 1.380 121.604 120.400 -0.293 0.000 3.077 70 K HA -0.192 4.128 4.320 0.000 0.000 0.264 70 K C -0.665 175.603 176.600 -0.554 0.000 1.008 70 K CA 0.778 56.737 56.287 -0.548 0.000 0.740 70 K CB -1.047 31.109 32.500 -0.573 0.000 1.273 70 K HN 0.060 nan 8.250 nan 0.000 0.477 71 K N 0.489 120.730 120.400 -0.264 0.000 2.422 71 K HA 0.612 4.932 4.320 0.000 0.000 0.251 71 K C -0.724 175.995 176.600 0.199 0.000 0.933 71 K CA -0.945 55.324 56.287 -0.031 0.000 0.798 71 K CB 1.358 33.821 32.500 -0.061 0.000 1.238 71 K HN 0.091 nan 8.250 nan 0.000 0.428 72 F N -1.362 118.605 119.950 0.027 0.000 2.619 72 F HA 0.678 5.205 4.527 0.000 0.000 0.308 72 F C -0.799 175.150 175.800 0.249 0.000 1.097 72 F CA -1.053 57.061 58.000 0.190 0.000 0.953 72 F CB 1.357 40.558 39.000 0.334 0.000 1.287 72 F HN 0.449 nan 8.300 nan 0.000 0.446 73 S N 2.082 117.943 115.700 0.268 0.000 2.627 73 S HA 0.852 5.322 4.470 0.000 0.000 0.283 73 S C -1.939 172.650 174.600 -0.019 0.000 1.127 73 S CA -0.792 57.438 58.200 0.051 0.000 0.863 73 S CB 2.060 65.146 63.200 -0.191 0.000 1.121 73 S HN 1.134 nan 8.310 nan 0.000 0.479 74 L N 2.320 123.286 121.223 -0.428 0.000 2.313 74 L HA 0.578 4.918 4.340 0.000 0.000 0.283 74 L C -1.173 175.341 176.870 -0.593 0.000 1.013 74 L CA -0.145 54.253 54.840 -0.736 0.000 0.816 74 L CB 0.923 41.957 42.059 -1.708 0.000 1.236 74 L HN 0.847 nan 8.230 nan 0.000 0.419 75 H N 6.355 125.319 119.070 -0.176 0.000 2.466 75 H HA 0.512 5.068 4.556 0.000 0.000 0.338 75 H C -0.835 174.425 175.328 -0.114 0.000 1.091 75 H CA -0.390 55.575 56.048 -0.138 0.000 1.207 75 H CB 2.001 31.709 29.762 -0.090 0.000 1.466 75 H HN 0.545 nan 8.280 nan 0.000 0.493 76 I N 2.425 122.974 120.570 -0.034 0.000 2.411 76 I HA 0.333 4.503 4.170 0.000 0.000 0.284 76 I C 0.245 176.279 176.117 -0.139 0.000 1.012 76 I CA -0.747 60.465 61.300 -0.147 0.000 1.119 76 I CB 1.467 39.368 38.000 -0.164 0.000 1.261 76 I HN 0.473 nan 8.210 nan 0.000 0.448 77 A N 4.039 126.757 122.820 -0.170 0.000 2.327 77 A HA 0.421 4.741 4.320 0.000 0.000 0.283 77 A C 0.206 177.704 177.584 -0.143 0.000 1.127 77 A CA -0.147 51.816 52.037 -0.124 0.000 0.810 77 A CB 0.355 19.296 19.000 -0.099 0.000 1.066 77 A HN 0.871 nan 8.150 nan 0.000 0.492 78 D N 1.342 121.689 120.400 -0.089 0.000 3.082 78 D HA -0.147 4.493 4.640 0.000 0.000 0.234 78 D C 0.146 176.394 176.300 -0.088 0.000 1.159 78 D CA 1.138 55.095 54.000 -0.071 0.000 0.875 78 D CB -1.128 39.629 40.800 -0.071 0.000 0.946 78 D HN 0.844 nan 8.370 nan 0.000 0.411 79 S N 1.613 117.276 115.700 -0.062 0.000 2.430 79 S HA 0.422 4.892 4.470 0.000 0.000 0.282 79 S C 0.419 175.006 174.600 -0.020 0.000 1.186 79 S CA -0.822 57.347 58.200 -0.052 0.000 1.060 79 S CB 1.580 64.763 63.200 -0.029 0.000 0.966 79 S HN 0.351 nan 8.310 nan 0.000 0.501 80 Q N 3.001 122.790 119.800 -0.019 0.000 2.396 80 Q HA 0.357 4.697 4.340 0.000 0.000 0.221 80 Q C -1.697 174.310 176.000 0.011 0.000 1.025 80 Q CA -1.910 53.891 55.803 -0.002 0.000 0.946 80 Q CB 0.238 28.975 28.738 -0.001 0.000 1.224 80 Q HN 0.358 nan 8.270 nan 0.000 0.539 81 P HA 0.012 nan 4.420 nan 0.000 0.225 81 P C 0.511 177.818 177.300 0.012 0.000 1.156 81 P CA 1.077 64.174 63.100 -0.006 0.000 0.787 81 P CB 0.325 32.011 31.700 -0.023 0.000 0.802 82 G N -0.387 108.423 108.800 0.017 0.000 2.572 82 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 82 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 82 G C 0.778 175.740 174.900 0.104 0.000 1.133 82 G CA 0.303 45.414 45.100 0.019 0.000 0.791 82 G HN 0.178 nan 8.290 nan 0.000 0.538 83 D N 0.968 121.453 120.400 0.141 0.000 2.400 83 D HA 0.107 4.747 4.640 0.000 0.000 0.243 83 D C 0.316 176.769 176.300 0.255 0.000 1.184 83 D CA 0.232 54.383 54.000 0.251 0.000 0.853 83 D CB 0.289 41.235 40.800 0.243 0.000 0.944 83 D HN 0.032 nan 8.370 nan 0.000 0.501 84 S N 0.654 116.462 115.700 0.179 0.000 2.416 84 S HA 0.620 5.090 4.470 0.000 0.000 0.287 84 S C 0.125 174.792 174.600 0.111 0.000 1.139 84 S CA -0.534 57.745 58.200 0.131 0.000 1.058 84 S CB 1.356 64.597 63.200 0.068 0.000 0.967 84 S HN 0.338 nan 8.310 nan 0.000 0.495 85 A N 2.945 125.745 122.820 -0.034 0.000 2.599 85 A HA 0.640 4.960 4.320 0.000 0.000 0.294 85 A C -0.349 176.941 177.584 -0.489 0.000 1.055 85 A CA -0.962 50.916 52.037 -0.265 0.000 0.683 85 A CB 0.582 19.272 19.000 -0.517 0.000 1.278 85 A HN 0.478 nan 8.150 nan 0.000 0.412 86 T N 1.872 116.169 114.554 -0.429 0.000 2.834 86 T HA 0.432 4.782 4.350 0.000 0.000 0.298 86 T C -0.911 173.348 174.700 -0.734 0.000 0.966 86 T CA 1.102 62.907 62.100 -0.492 0.000 1.141 86 T CB -0.387 68.185 68.868 -0.493 0.000 0.905 86 T HN 0.319 nan 8.240 nan 0.000 0.535 87 Y N 2.319 122.412 120.300 -0.344 0.000 2.331 87 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 87 Y C -0.393 175.445 175.900 -0.104 0.000 0.992 87 Y CA -1.307 56.721 58.100 -0.121 0.000 1.121 87 Y CB 0.894 39.406 38.460 0.086 0.000 1.184 87 Y HN 0.516 nan 8.280 nan 0.000 0.469 88 F N 2.782 123.007 119.950 0.459 0.000 2.449 88 F HA 0.483 5.010 4.527 0.000 0.000 0.342 88 F C 0.082 176.065 175.800 0.304 0.000 1.127 88 F CA -1.512 56.700 58.000 0.355 0.000 0.975 88 F CB 0.877 40.069 39.000 0.320 0.000 1.146 88 F HN 0.515 nan 8.300 nan 0.000 0.444 89 c N 1.702 120.371 118.600 0.115 0.000 2.370 89 c HA 0.995 5.565 4.570 0.000 0.000 0.354 89 c C -0.017 173.954 174.090 -0.197 0.000 1.218 89 c CA -0.518 55.455 56.329 -0.592 0.000 2.154 89 c CB 0.245 41.973 42.510 -1.302 0.000 2.391 89 c HN 1.070 nan 8.230 nan 0.000 0.540 90 A N 1.933 124.589 122.820 -0.273 0.000 2.515 90 A HA 0.992 5.312 4.320 0.000 0.000 0.296 90 A C -0.593 176.789 177.584 -0.337 0.000 1.094 90 A CA -0.106 51.723 52.037 -0.346 0.000 0.718 90 A CB 1.376 19.981 19.000 -0.658 0.000 1.307 90 A HN 2.404 nan 8.150 nan 0.000 0.408 91 A N 0.249 122.767 122.820 -0.504 0.000 2.374 91 A HA 0.830 5.150 4.320 0.000 0.000 0.305 91 A C -0.420 176.787 177.584 -0.628 0.000 1.053 91 A CA -0.132 51.346 52.037 -0.931 0.000 0.726 91 A CB 1.436 19.472 19.000 -1.607 0.000 1.229 91 A HN 1.684 nan 8.150 nan 0.000 0.431 92 S N 1.063 116.543 115.700 -0.367 0.000 2.548 92 S HA 0.796 5.266 4.470 0.000 0.000 0.286 92 S C -1.552 173.135 174.600 0.145 0.000 1.098 92 S CA -0.417 57.827 58.200 0.073 0.000 0.930 92 S CB 1.249 64.498 63.200 0.081 0.000 1.070 92 S HN 0.946 nan 8.310 nan 0.000 0.480 98 R N -0.010 120.540 120.500 0.084 0.000 2.762 98 R HA 0.617 4.957 4.340 0.000 0.000 0.271 98 R C -1.578 174.768 176.300 0.077 0.000 1.038 98 R CA -0.581 55.535 56.100 0.028 0.000 0.906 98 R CB 0.476 30.745 30.300 -0.053 0.000 1.259 98 R HN -0.102 nan 8.270 nan 0.000 0.457 99 I N 0.842 121.361 120.570 -0.086 0.000 2.498 99 I HA 0.476 4.646 4.170 0.000 0.000 0.301 99 I C -0.727 175.193 176.117 -0.330 0.000 0.984 99 I CA -0.786 60.417 61.300 -0.162 0.000 1.204 99 I CB 1.026 38.804 38.000 -0.371 0.000 1.362 99 I HN 0.336 nan 8.210 nan 0.000 0.471 100 F N 4.111 123.831 119.950 -0.382 0.000 2.532 100 F HA 0.574 5.101 4.527 0.000 0.000 0.321 100 F C -0.289 175.243 175.800 -0.447 0.000 1.089 100 F CA -0.549 57.301 58.000 -0.251 0.000 0.926 100 F CB 1.411 40.325 39.000 -0.142 0.000 1.168 100 F HN 0.146 nan 8.300 nan 0.000 0.459 101 F N 0.058 119.997 119.950 -0.019 0.000 2.631 101 F HA 0.834 5.361 4.527 0.000 0.000 0.350 101 F C 0.765 176.569 175.800 0.007 0.000 1.080 101 F CA -0.847 57.106 58.000 -0.077 0.000 1.026 101 F CB 1.240 40.079 39.000 -0.270 0.000 1.347 101 F HN 0.507 nan 8.300 nan 0.000 0.501 102 G N -0.713 108.261 108.800 0.290 0.000 2.735 102 G HA2 0.234 4.194 3.960 0.000 0.000 0.301 102 G HA3 0.234 4.194 3.960 0.000 0.000 0.301 102 G C -0.065 175.008 174.900 0.289 0.000 1.279 102 G CA -0.555 44.682 45.100 0.228 0.000 1.019 102 G HN 0.570 nan 8.290 nan 0.000 0.497 103 D N -0.045 120.486 120.400 0.218 0.000 2.203 103 D HA -0.017 4.624 4.640 0.000 0.000 0.199 103 D C 1.467 177.959 176.300 0.319 0.000 0.997 103 D CA 2.122 56.249 54.000 0.212 0.000 0.863 103 D CB -0.102 40.780 40.800 0.136 0.000 0.928 103 D HN 1.081 nan 8.370 nan 0.000 0.458 104 G N -0.484 108.522 108.800 0.343 0.000 2.719 104 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 104 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 104 G C -0.607 174.308 174.900 0.025 0.000 1.201 104 G CA -0.415 44.768 45.100 0.138 0.000 0.768 104 G HN 0.087 nan 8.290 nan 0.000 0.629 105 T N 1.743 116.288 114.554 -0.015 0.000 2.809 105 T HA 0.516 4.866 4.350 0.000 0.000 0.284 105 T C 0.264 174.974 174.700 0.016 0.000 0.992 105 T CA -0.356 61.774 62.100 0.051 0.000 0.957 105 T CB 1.668 70.615 68.868 0.132 0.000 0.942 105 T HN 0.709 nan 8.240 nan 0.000 0.439 106 Q N 3.926 123.726 119.800 -0.001 0.000 2.441 106 Q HA 0.368 4.708 4.340 0.000 0.000 0.234 106 Q C -0.827 175.197 176.000 0.040 0.000 1.078 106 Q CA -0.687 55.107 55.803 -0.015 0.000 0.907 106 Q CB 0.248 28.975 28.738 -0.018 0.000 1.269 106 Q HN 0.490 nan 8.270 nan 0.000 0.502 107 L N 4.553 125.837 121.223 0.102 0.000 2.371 107 L HA 0.392 4.732 4.340 0.000 0.000 0.272 107 L C -1.229 175.682 176.870 0.069 0.000 1.124 107 L CA -0.017 54.898 54.840 0.124 0.000 0.816 107 L CB 1.595 43.821 42.059 0.278 0.000 1.129 107 L HN 0.410 nan 8.230 nan 0.000 0.448 108 V N 5.852 125.781 119.914 0.026 0.000 2.498 108 V HA 0.277 4.397 4.120 0.000 0.000 0.283 108 V C -0.606 175.452 176.094 -0.060 0.000 1.015 108 V CA -0.686 61.605 62.300 -0.014 0.000 0.867 108 V CB 1.660 33.462 31.823 -0.036 0.000 1.025 108 V HN 0.482 nan 8.190 nan 0.000 0.441 109 V N 5.337 125.221 119.914 -0.049 0.000 2.385 109 V HA 0.309 4.429 4.120 0.000 0.000 0.269 109 V C 0.470 176.476 176.094 -0.147 0.000 1.043 109 V CA -0.678 61.572 62.300 -0.084 0.000 0.906 109 V CB 1.284 33.093 31.823 -0.024 0.000 0.995 109 V HN 0.752 nan 8.190 nan 0.000 0.467 110 K N 7.667 127.893 120.400 -0.290 0.000 2.316 110 K HA 0.273 4.593 4.320 0.000 0.000 0.289 110 K C -2.396 174.079 176.600 -0.209 0.000 1.070 110 K CA -1.343 54.700 56.287 -0.408 0.000 0.928 110 K CB 0.896 32.821 32.500 -0.959 0.000 1.039 110 K HN 0.417 nan 8.250 nan 0.000 0.480 111 P HA -0.005 nan 4.420 nan 0.000 0.274 111 P C -0.927 176.418 177.300 0.075 0.000 1.504 111 P CA -0.613 62.489 63.100 0.002 0.000 1.011 111 P CB 0.178 31.859 31.700 -0.031 0.000 1.366 112 N N 4.562 123.410 118.700 0.247 0.000 2.225 112 N HA -0.110 4.630 4.740 0.000 0.000 0.257 112 N C -0.294 175.291 175.510 0.125 0.000 1.252 112 N CA 0.534 53.770 53.050 0.310 0.000 0.833 112 N CB 0.664 39.298 38.487 0.245 0.000 1.068 112 N HN 0.374 nan 8.380 nan 0.000 0.468 113 I N 1.908 122.537 120.570 0.098 0.000 2.276 113 I HA -0.016 4.154 4.170 0.000 0.000 0.290 113 I C 1.537 177.671 176.117 0.029 0.000 1.109 113 I CA -0.439 60.878 61.300 0.028 0.000 1.229 113 I CB 0.403 38.395 38.000 -0.013 0.000 1.452 113 I HN 0.515 nan 8.210 nan 0.000 0.497 114 Q N 3.672 123.484 119.800 0.021 0.000 2.156 114 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 114 Q C 0.042 176.047 176.000 0.008 0.000 0.995 114 Q CA 1.714 57.524 55.803 0.011 0.000 0.877 114 Q CB -0.259 28.483 28.738 0.006 0.000 0.920 114 Q HN 0.651 nan 8.270 nan 0.000 0.416 115 N N 0.987 119.693 118.700 0.009 0.000 2.976 115 N HA 0.249 4.989 4.740 0.000 0.000 0.255 115 N C -2.677 172.842 175.510 0.014 0.000 1.312 115 N CA -1.100 51.957 53.050 0.011 0.000 0.897 115 N CB 1.276 39.769 38.487 0.010 0.000 1.184 115 N HN 0.043 nan 8.380 nan 0.000 0.497 116 P HA 0.033 nan 4.420 nan 0.000 0.269 116 P C -0.344 176.976 177.300 0.033 0.000 1.217 116 P CA 0.092 63.208 63.100 0.027 0.000 0.783 116 P CB 0.645 32.372 31.700 0.045 0.000 0.898 117 E N 0.766 120.989 120.200 0.037 0.000 3.152 117 E HA 0.098 4.448 4.350 0.000 0.000 0.320 117 E C -2.543 174.080 176.600 0.038 0.000 1.108 117 E CA -1.071 55.354 56.400 0.042 0.000 1.032 117 E CB 0.233 29.962 29.700 0.049 0.000 1.351 117 E HN 0.285 nan 8.360 nan 0.000 0.391 118 P HA 0.053 nan 4.420 nan 0.000 0.256 118 P C -0.745 176.584 177.300 0.049 0.000 1.189 118 P CA 0.459 63.607 63.100 0.079 0.000 0.808 118 P CB 0.800 32.610 31.700 0.183 0.000 0.793 119 A N 3.636 126.436 122.820 -0.033 0.000 2.435 119 A HA 0.564 4.884 4.320 0.000 0.000 0.304 119 A C -0.493 177.004 177.584 -0.146 0.000 1.064 119 A CA -0.614 51.284 52.037 -0.231 0.000 0.727 119 A CB 1.836 20.460 19.000 -0.626 0.000 1.284 119 A HN 0.259 nan 8.150 nan 0.000 0.415 120 V N 3.176 122.976 119.914 -0.190 0.000 2.326 120 V HA 0.189 4.309 4.120 0.000 0.000 0.254 120 V C -1.081 174.993 176.094 -0.035 0.000 1.022 120 V CA -0.391 61.908 62.300 -0.001 0.000 1.074 120 V CB -1.082 30.760 31.823 0.031 0.000 1.305 120 V HN 0.721 nan 8.190 nan 0.000 0.506 121 Y N 1.012 121.400 120.300 0.147 0.000 2.578 121 Y HA 0.210 4.761 4.550 0.000 0.000 0.339 121 Y C 0.849 176.831 175.900 0.137 0.000 1.231 121 Y CA 0.221 58.392 58.100 0.119 0.000 1.461 121 Y CB 0.374 38.893 38.460 0.099 0.000 1.323 121 Y HN 0.469 nan 8.280 nan 0.000 0.590 122 Q N 2.987 122.964 119.800 0.294 0.000 2.307 122 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 122 Q C -1.762 174.343 176.000 0.176 0.000 0.961 122 Q CA -0.874 55.074 55.803 0.242 0.000 0.882 122 Q CB 0.715 29.590 28.738 0.229 0.000 1.264 122 Q HN 0.494 nan 8.270 nan 0.000 0.446 123 L N 4.015 125.322 121.223 0.139 0.000 2.275 123 L HA 0.461 4.801 4.340 0.000 0.000 0.288 123 L C -0.017 176.867 176.870 0.024 0.000 1.046 123 L CA 0.028 54.910 54.840 0.071 0.000 0.805 123 L CB 0.968 43.060 42.059 0.056 0.000 1.193 123 L HN 0.653 nan 8.230 nan 0.000 0.426 124 K N 2.801 123.208 120.400 0.012 0.000 2.098 124 K HA 0.500 4.820 4.320 0.000 0.000 0.258 124 K C -0.717 175.869 176.600 -0.023 0.000 0.973 124 K CA -0.727 55.555 56.287 -0.008 0.000 0.898 124 K CB 1.720 34.221 32.500 0.002 0.000 1.057 124 K HN 0.600 nan 8.250 nan 0.000 0.447 125 D N 1.885 122.265 120.400 -0.034 0.000 2.936 125 D HA 0.108 4.748 4.640 0.000 0.000 0.238 125 D C -2.245 174.034 176.300 -0.035 0.000 1.248 125 D CA -1.631 52.346 54.000 -0.039 0.000 0.903 125 D CB 1.808 42.575 40.800 -0.055 0.000 1.544 125 D HN 0.229 nan 8.370 nan 0.000 0.543 126 P HA 0.014 nan 4.420 nan 0.000 0.242 126 P C 0.686 177.969 177.300 -0.029 0.000 1.197 126 P CA 0.014 63.099 63.100 -0.025 0.000 0.765 126 P CB 0.777 32.464 31.700 -0.022 0.000 0.936 127 R N 0.482 120.960 120.500 -0.036 0.000 1.371 127 R HA 0.201 4.541 4.340 0.000 0.000 0.100 127 R C 1.552 177.827 176.300 -0.040 0.000 1.357 127 R CA 0.201 56.277 56.100 -0.040 0.000 1.953 127 R CB -1.166 29.103 30.300 -0.051 0.000 0.918 127 R HN 0.101 nan 8.270 nan 0.000 0.642 128 S N 1.352 117.022 115.700 -0.050 0.000 2.700 128 S HA -0.106 4.364 4.470 0.000 0.000 0.250 128 S C 1.416 175.991 174.600 -0.042 0.000 1.355 128 S CA 0.272 58.444 58.200 -0.047 0.000 0.970 128 S CB 0.012 63.176 63.200 -0.060 0.000 0.975 128 S HN 0.395 nan 8.310 nan 0.000 0.563 129 Q N 1.072 120.848 119.800 -0.041 0.000 2.225 129 Q HA 0.157 4.497 4.340 0.000 0.000 0.357 129 Q C -0.394 175.574 176.000 -0.054 0.000 1.007 129 Q CA -0.264 55.517 55.803 -0.037 0.000 0.776 129 Q CB -0.921 27.802 28.738 -0.025 0.000 2.677 129 Q HN 0.662 nan 8.270 nan 0.000 0.438 130 D N 1.790 122.153 120.400 -0.061 0.000 2.661 130 D HA -0.086 4.554 4.640 0.000 0.000 0.283 130 D C 0.023 176.231 176.300 -0.153 0.000 1.470 130 D CA 0.532 54.469 54.000 -0.105 0.000 1.126 130 D CB 0.516 41.246 40.800 -0.117 0.000 1.145 130 D HN 0.330 nan 8.370 nan 0.000 0.572 131 S N 2.214 117.839 115.700 -0.125 0.000 2.380 131 S HA -0.289 4.181 4.470 0.000 0.000 0.229 131 S C 1.550 176.031 174.600 -0.199 0.000 1.050 131 S CA 2.191 60.321 58.200 -0.116 0.000 1.100 131 S CB -0.875 62.289 63.200 -0.060 0.000 0.984 131 S HN 0.976 nan 8.310 nan 0.000 0.434 132 T N 1.040 115.372 114.554 -0.370 0.000 2.934 132 T HA -0.355 3.995 4.350 0.000 0.000 0.118 132 T C 0.279 174.851 174.700 -0.214 0.000 1.635 132 T CA 0.674 62.280 62.100 -0.823 0.000 0.730 132 T CB -1.568 66.441 68.868 -1.433 0.000 0.824 132 T HN 1.161 nan 8.240 nan 0.000 0.383 133 L N -0.340 120.856 121.223 -0.046 0.000 3.291 133 L HA -0.106 4.234 4.340 0.000 0.000 0.659 133 L C 0.227 177.268 176.870 0.285 0.000 1.042 133 L CA 0.425 55.383 54.840 0.198 0.000 1.256 133 L CB -2.101 39.986 42.059 0.048 0.000 1.596 133 L HN 1.127 nan 8.230 nan 0.000 0.819 134 c N 5.271 124.122 118.600 0.418 0.000 2.463 134 c HA 0.450 5.020 4.570 0.000 0.000 0.380 134 c C 0.973 175.238 174.090 0.293 0.000 1.264 134 c CA -0.639 55.893 56.329 0.339 0.000 2.161 134 c CB 1.154 43.838 42.510 0.290 0.000 2.515 134 c HN 0.643 nan 8.230 nan 0.000 0.565 135 L N 4.876 126.272 121.223 0.289 0.000 2.589 135 L HA 0.409 4.749 4.340 0.000 0.000 0.244 135 L C -0.312 176.757 176.870 0.331 0.000 1.159 135 L CA -0.182 54.837 54.840 0.297 0.000 1.074 135 L CB -0.683 41.542 42.059 0.277 0.000 1.391 135 L HN 0.611 nan 8.230 nan 0.000 0.423 136 F N 2.888 122.921 119.950 0.138 0.000 2.519 136 F HA 0.330 4.857 4.527 0.000 0.000 0.381 136 F C 0.532 176.513 175.800 0.302 0.000 1.076 136 F CA 0.582 58.632 58.000 0.084 0.000 1.095 136 F CB -0.044 38.900 39.000 -0.093 0.000 1.046 136 F HN 0.507 nan 8.300 nan 0.000 0.559 137 T N 3.109 117.696 114.554 0.055 0.000 2.865 137 T HA 0.431 4.781 4.350 0.000 0.000 0.294 137 T C -0.084 174.622 174.700 0.009 0.000 1.119 137 T CA 0.150 62.310 62.100 0.100 0.000 1.007 137 T CB 1.332 70.294 68.868 0.156 0.000 1.225 137 T HN 0.587 nan 8.240 nan 0.000 0.515 138 D N -0.789 119.552 120.400 -0.098 0.000 2.554 138 D HA -0.162 4.478 4.640 0.000 0.000 0.178 138 D C 0.118 176.311 176.300 -0.178 0.000 1.054 138 D CA 1.916 55.844 54.000 -0.120 0.000 1.052 138 D CB -2.037 38.761 40.800 -0.004 0.000 1.112 138 D HN 0.664 nan 8.370 nan 0.000 0.448 139 F N 1.146 120.913 119.950 -0.306 0.000 2.595 139 F HA 0.344 4.871 4.527 0.000 0.000 0.359 139 F C 1.017 176.760 175.800 -0.095 0.000 1.147 139 F CA -0.955 56.893 58.000 -0.254 0.000 1.341 139 F CB 0.356 39.040 39.000 -0.527 0.000 1.104 139 F HN -0.192 nan 8.300 nan 0.000 0.603 140 D N 1.276 121.735 120.400 0.099 0.000 2.390 140 D HA 0.045 4.685 4.640 0.000 0.000 0.236 140 D C 0.771 177.139 176.300 0.114 0.000 1.189 140 D CA 0.249 54.312 54.000 0.105 0.000 0.887 140 D CB 1.167 42.087 40.800 0.199 0.000 1.198 140 D HN 0.596 nan 8.370 nan 0.000 0.444 141 S N 0.904 116.685 115.700 0.134 0.000 2.561 141 S HA -0.117 4.354 4.470 0.000 0.000 0.225 141 S C 1.478 176.169 174.600 0.152 0.000 0.977 141 S CA 0.205 58.381 58.200 -0.039 0.000 0.926 141 S CB 0.014 62.973 63.200 -0.401 0.000 0.769 141 S HN 0.520 nan 8.310 nan 0.000 0.533 142 Q N 1.765 121.909 119.800 0.573 0.000 2.083 142 Q HA 0.104 4.444 4.340 0.000 0.000 0.198 142 Q C 0.352 176.550 176.000 0.330 0.000 0.969 142 Q CA 0.962 57.110 55.803 0.575 0.000 0.838 142 Q CB -0.278 28.709 28.738 0.415 0.000 0.900 142 Q HN 0.539 nan 8.270 nan 0.000 0.436 143 I N 2.293 123.059 120.570 0.327 0.000 2.471 143 I HA 0.076 4.246 4.170 0.000 0.000 0.286 143 I C -0.270 176.030 176.117 0.305 0.000 1.079 143 I CA -0.334 61.143 61.300 0.295 0.000 1.398 143 I CB 0.493 38.704 38.000 0.351 0.000 1.403 143 I HN 0.155 nan 8.210 nan 0.000 0.530 144 N N 5.680 124.495 118.700 0.193 0.000 2.438 144 N HA 0.228 4.968 4.740 0.000 0.000 0.282 144 N C -0.599 174.978 175.510 0.111 0.000 1.037 144 N CA -0.510 52.637 53.050 0.162 0.000 0.942 144 N CB 2.287 40.835 38.487 0.101 0.000 1.136 144 N HN 0.237 nan 8.380 nan 0.000 0.481 145 V N 4.792 124.788 119.914 0.136 0.000 2.421 145 V HA 0.082 4.202 4.120 0.000 0.000 0.271 145 V C -1.293 174.801 176.094 -0.000 0.000 1.031 145 V CA -0.952 61.381 62.300 0.054 0.000 1.032 145 V CB -0.102 31.807 31.823 0.144 0.000 1.009 145 V HN 0.563 nan 8.190 nan 0.000 0.477 146 P HA 0.207 nan 4.420 nan 0.000 0.271 146 P C -0.863 176.395 177.300 -0.070 0.000 1.244 146 P CA -0.386 62.670 63.100 -0.074 0.000 0.793 146 P CB 0.776 32.406 31.700 -0.116 0.000 0.984 147 K N 0.782 121.136 120.400 -0.075 0.000 2.616 147 K HA 0.282 4.602 4.320 0.000 0.000 0.241 147 K C -0.471 176.061 176.600 -0.113 0.000 0.961 147 K CA -0.369 55.864 56.287 -0.091 0.000 0.942 147 K CB 0.899 33.353 32.500 -0.077 0.000 1.153 147 K HN 0.316 nan 8.250 nan 0.000 0.452 148 T N 3.384 117.859 114.554 -0.131 0.000 2.888 148 T HA 0.073 4.423 4.350 0.000 0.000 0.301 148 T C 1.629 176.238 174.700 -0.152 0.000 1.001 148 T CA 0.096 62.117 62.100 -0.133 0.000 1.147 148 T CB 0.290 69.079 68.868 -0.133 0.000 0.931 148 T HN 0.347 nan 8.240 nan 0.000 0.541 149 M N 1.475 121.000 119.600 -0.126 0.000 2.686 149 M HA 0.048 4.528 4.480 0.000 0.000 0.246 149 M C 0.936 177.157 176.300 -0.132 0.000 1.096 149 M CA 0.663 55.888 55.300 -0.126 0.000 1.076 149 M CB -0.077 32.468 32.600 -0.091 0.000 1.504 149 M HN 0.414 nan 8.290 nan 0.000 0.524 150 E N 0.657 120.777 120.200 -0.133 0.000 2.415 150 E HA 0.009 4.359 4.350 0.000 0.000 0.263 150 E C 0.862 177.371 176.600 -0.151 0.000 0.995 150 E CA 0.105 56.436 56.400 -0.116 0.000 0.915 150 E CB 0.818 30.461 29.700 -0.096 0.000 0.951 150 E HN 0.231 nan 8.360 nan 0.000 0.449 151 S N 2.553 118.189 115.700 -0.106 0.000 2.354 151 S HA -0.147 4.323 4.470 0.000 0.000 0.219 151 S C 1.468 176.025 174.600 -0.072 0.000 1.035 151 S CA 1.404 59.545 58.200 -0.098 0.000 1.037 151 S CB -0.171 63.006 63.200 -0.038 0.000 0.956 151 S HN 0.708 nan 8.310 nan 0.000 0.428 152 G N 1.546 110.343 108.800 -0.005 0.000 3.397 152 G HA2 0.373 4.334 3.960 0.000 0.000 0.248 152 G HA3 0.373 4.334 3.960 0.000 0.000 0.248 152 G C -0.501 174.426 174.900 0.046 0.000 1.284 152 G CA -0.040 45.100 45.100 0.066 0.000 1.570 152 G HN 0.356 nan 8.290 nan 0.000 0.587 153 T N 0.178 114.701 114.554 -0.051 0.000 3.237 153 T HA 0.429 4.779 4.350 0.000 0.000 0.319 153 T C -1.421 173.092 174.700 -0.311 0.000 1.037 153 T CA -0.394 61.639 62.100 -0.112 0.000 1.048 153 T CB 1.238 70.041 68.868 -0.110 0.000 1.081 153 T HN 0.046 nan 8.240 nan 0.000 0.455 154 F N 2.422 121.996 119.950 -0.628 0.000 2.508 154 F HA 0.747 5.274 4.527 0.000 0.000 0.325 154 F C 0.063 175.539 175.800 -0.540 0.000 1.090 154 F CA -1.361 56.224 58.000 -0.692 0.000 0.945 154 F CB 1.440 39.748 39.000 -1.152 0.000 1.156 154 F HN 0.351 nan 8.300 nan 0.000 0.463 155 I N 2.012 122.501 120.570 -0.135 0.000 2.534 155 I HA 0.300 4.470 4.170 0.000 0.000 0.288 155 I C -0.134 176.041 176.117 0.098 0.000 1.077 155 I CA -0.712 60.593 61.300 0.009 0.000 1.051 155 I CB 2.338 40.324 38.000 -0.023 0.000 1.234 155 I HN 0.654 nan 8.210 nan 0.000 0.425 156 T N 0.422 115.099 114.554 0.205 0.000 2.810 156 T HA 0.287 4.637 4.350 0.000 0.000 0.277 156 T C -0.157 174.644 174.700 0.168 0.000 0.973 156 T CA -0.610 61.617 62.100 0.210 0.000 0.949 156 T CB 1.775 70.803 68.868 0.267 0.000 1.075 156 T HN 0.459 nan 8.240 nan 0.000 0.537 157 D N -0.315 120.176 120.400 0.152 0.000 2.432 157 D HA 0.157 4.797 4.640 0.000 0.000 0.258 157 D C -0.188 176.211 176.300 0.165 0.000 1.146 157 D CA -0.561 53.521 54.000 0.137 0.000 1.015 157 D CB 1.193 42.053 40.800 0.099 0.000 1.107 157 D HN 0.453 nan 8.370 nan 0.000 0.529 158 K N 1.155 121.654 120.400 0.165 0.000 2.383 158 K HA 0.090 4.410 4.320 0.000 0.000 0.286 158 K C -0.990 175.651 176.600 0.068 0.000 1.051 158 K CA 0.014 56.400 56.287 0.164 0.000 0.974 158 K CB -0.140 32.453 32.500 0.155 0.000 0.968 158 K HN 0.445 nan 8.250 nan 0.000 0.475 159 T N 0.677 115.262 114.554 0.052 0.000 2.847 159 T HA 0.284 4.634 4.350 0.000 0.000 0.291 159 T C -0.002 174.682 174.700 -0.027 0.000 0.998 159 T CA -0.924 61.187 62.100 0.018 0.000 0.967 159 T CB 1.266 70.161 68.868 0.045 0.000 0.954 159 T HN 0.157 nan 8.240 nan 0.000 0.441 160 V N 4.862 124.744 119.914 -0.053 0.000 2.637 160 V HA 0.275 4.395 4.120 0.000 0.000 0.296 160 V C 0.315 176.378 176.094 -0.052 0.000 1.046 160 V CA -0.691 61.563 62.300 -0.077 0.000 1.066 160 V CB 1.083 32.857 31.823 -0.081 0.000 0.968 160 V HN 0.800 nan 8.190 nan 0.000 0.483 161 L N 4.661 125.850 121.223 -0.057 0.000 2.341 161 L HA 0.654 4.994 4.340 0.000 0.000 0.278 161 L C -1.028 175.818 176.870 -0.041 0.000 1.005 161 L CA -0.222 54.595 54.840 -0.039 0.000 0.818 161 L CB 1.622 43.663 42.059 -0.030 0.000 1.259 161 L HN 0.840 nan 8.230 nan 0.000 0.418 162 D N 4.996 125.375 120.400 -0.035 0.000 2.492 162 D HA 0.499 5.139 4.640 0.000 0.000 0.248 162 D C -0.387 175.896 176.300 -0.028 0.000 1.101 162 D CA -0.307 53.673 54.000 -0.033 0.000 0.840 162 D CB 1.294 42.072 40.800 -0.036 0.000 1.209 162 D HN 0.513 nan 8.370 nan 0.000 0.524 163 M N 2.211 121.796 119.600 -0.025 0.000 2.799 163 M HA 0.367 4.847 4.480 0.000 0.000 0.274 163 M C 1.037 177.325 176.300 -0.020 0.000 1.137 163 M CA -0.770 54.517 55.300 -0.022 0.000 0.897 163 M CB 1.196 33.784 32.600 -0.019 0.000 1.567 163 M HN 0.260 nan 8.290 nan 0.000 0.536 164 K N -0.047 120.343 120.400 -0.018 0.000 2.393 164 K HA 0.280 4.600 4.320 0.000 0.000 0.193 164 K C 0.467 177.059 176.600 -0.013 0.000 1.026 164 K CA -0.189 56.088 56.287 -0.016 0.000 1.064 164 K CB 0.167 32.658 32.500 -0.015 0.000 0.833 164 K HN 0.629 nan 8.250 nan 0.000 0.521 165 A N 1.183 123.995 122.820 -0.013 0.000 2.475 165 A HA -0.010 4.310 4.320 0.000 0.000 0.239 165 A C 1.295 178.873 177.584 -0.010 0.000 1.087 165 A CA -0.106 51.925 52.037 -0.011 0.000 0.779 165 A CB 0.126 19.120 19.000 -0.010 0.000 1.036 165 A HN 0.135 nan 8.150 nan 0.000 0.506 166 M N 0.050 119.645 119.600 -0.008 0.000 2.190 166 M HA -0.207 4.273 4.480 0.000 0.000 0.252 166 M C 0.556 176.852 176.300 -0.007 0.000 1.076 166 M CA 2.779 58.075 55.300 -0.007 0.000 1.079 166 M CB -0.405 32.192 32.600 -0.005 0.000 1.303 166 M HN 0.832 nan 8.290 nan 0.000 0.412 167 D N -0.480 119.915 120.400 -0.008 0.000 2.296 167 D HA 0.321 4.961 4.640 0.000 0.000 0.224 167 D C -1.498 174.797 176.300 -0.009 0.000 1.324 167 D CA -0.178 53.817 54.000 -0.008 0.000 0.940 167 D CB 0.940 41.736 40.800 -0.006 0.000 1.492 167 D HN 0.184 nan 8.370 nan 0.000 0.531 168 S N 2.331 118.023 115.700 -0.013 0.000 2.546 168 S HA 0.670 5.140 4.470 0.000 0.000 0.272 168 S C -0.610 173.975 174.600 -0.025 0.000 1.140 168 S CA -1.036 57.154 58.200 -0.017 0.000 0.920 168 S CB 2.078 65.269 63.200 -0.015 0.000 1.083 168 S HN 0.259 nan 8.310 nan 0.000 0.476 169 K N 1.940 122.320 120.400 -0.033 0.000 3.088 169 K HA 0.257 4.577 4.320 0.000 0.000 0.193 169 K C -0.410 176.145 176.600 -0.075 0.000 1.176 169 K CA -0.113 56.145 56.287 -0.047 0.000 0.907 169 K CB 1.265 33.741 32.500 -0.040 0.000 1.139 169 K HN 0.864 nan 8.250 nan 0.000 0.597 170 S N 0.005 115.657 115.700 -0.081 0.000 2.603 170 S HA 0.299 4.769 4.470 0.000 0.000 0.268 170 S C 0.254 174.744 174.600 -0.185 0.000 1.317 170 S CA -0.508 57.615 58.200 -0.128 0.000 1.012 170 S CB 1.146 64.294 63.200 -0.086 0.000 0.926 170 S HN 0.378 nan 8.310 nan 0.000 0.539 171 N N -0.339 118.156 118.700 -0.343 0.000 2.418 171 N HA 0.681 5.421 4.740 0.000 0.000 0.283 171 N C -0.080 175.296 175.510 -0.224 0.000 1.267 171 N CA -0.639 52.154 53.050 -0.427 0.000 0.975 171 N CB 0.854 38.721 38.487 -1.033 0.000 1.167 171 N HN 0.888 nan 8.380 nan 0.000 0.581 172 G N -1.644 107.127 108.800 -0.049 0.000 2.698 172 G HA2 0.635 4.595 3.960 0.000 0.000 0.293 172 G HA3 0.635 4.595 3.960 0.000 0.000 0.293 172 G C -2.027 173.074 174.900 0.335 0.000 1.437 172 G CA -0.434 44.767 45.100 0.167 0.000 0.852 172 G HN 0.626 nan 8.290 nan 0.000 0.499 173 A N 1.010 124.046 122.820 0.360 0.000 2.626 173 A HA 0.586 4.906 4.320 0.000 0.000 0.293 173 A C -0.895 176.881 177.584 0.320 0.000 1.111 173 A CA -0.464 51.789 52.037 0.361 0.000 0.874 173 A CB 0.232 19.502 19.000 0.450 0.000 1.451 173 A HN 0.658 nan 8.150 nan 0.000 0.396 174 I N 1.610 122.360 120.570 0.301 0.000 2.519 174 I HA 0.602 4.772 4.170 0.000 0.000 0.287 174 I C 0.744 177.121 176.117 0.432 0.000 1.047 174 I CA 0.586 62.093 61.300 0.344 0.000 1.381 174 I CB 1.633 39.822 38.000 0.314 0.000 1.417 174 I HN 0.815 nan 8.210 nan 0.000 0.540 175 A N 5.703 128.811 122.820 0.480 0.000 2.517 175 A HA 0.825 5.145 4.320 0.000 0.000 0.297 175 A C -1.786 176.169 177.584 0.618 0.000 1.050 175 A CA -0.563 51.737 52.037 0.439 0.000 0.694 175 A CB 0.888 20.022 19.000 0.223 0.000 1.277 175 A HN 0.820 nan 8.150 nan 0.000 0.400 176 W N 1.271 122.720 121.300 0.249 0.000 3.213 176 W HA 0.744 5.404 4.660 0.000 0.000 0.318 176 W C -0.276 176.397 176.519 0.256 0.000 1.248 176 W CA -0.136 57.355 57.345 0.244 0.000 1.187 176 W CB 0.713 30.230 29.460 0.096 0.000 1.403 176 W HN 1.127 nan 8.180 nan 0.000 0.556 177 S N 0.295 116.206 115.700 0.351 0.000 2.823 177 S HA 0.632 5.102 4.470 0.000 0.000 0.316 177 S C -0.306 174.418 174.600 0.207 0.000 1.116 177 S CA -0.191 58.141 58.200 0.221 0.000 0.911 177 S CB 1.708 65.087 63.200 0.299 0.000 1.276 177 S HN 0.927 nan 8.310 nan 0.000 0.565 178 N N -1.060 117.731 118.700 0.152 0.000 2.082 178 N HA 0.227 4.967 4.740 0.000 0.000 0.228 178 N C -0.909 174.655 175.510 0.090 0.000 1.341 178 N CA -0.327 52.795 53.050 0.120 0.000 0.873 178 N CB 0.476 39.032 38.487 0.115 0.000 1.137 178 N HN 0.404 nan 8.380 nan 0.000 0.505 179 Q N 0.599 120.458 119.800 0.099 0.000 2.345 179 Q HA 0.330 4.670 4.340 0.000 0.000 0.275 179 Q C 0.111 176.167 176.000 0.094 0.000 1.063 179 Q CA 0.122 55.974 55.803 0.080 0.000 0.819 179 Q CB 2.373 31.149 28.738 0.062 0.000 1.356 179 Q HN 0.372 nan 8.270 nan 0.000 0.418 180 T N -0.433 114.166 114.554 0.074 0.000 2.024 180 T HA -0.314 4.036 4.350 0.000 0.000 0.077 180 T C 0.908 175.674 174.700 0.110 0.000 1.732 180 T CA 1.341 63.486 62.100 0.075 0.000 0.690 180 T CB -1.490 67.409 68.868 0.053 0.000 0.778 180 T HN 0.618 nan 8.240 nan 0.000 0.388 181 S N 1.994 117.748 115.700 0.089 0.000 2.858 181 S HA 0.286 4.756 4.470 0.000 0.000 0.328 181 S C -0.417 174.258 174.600 0.126 0.000 1.149 181 S CA -0.644 57.612 58.200 0.094 0.000 1.421 181 S CB -1.816 61.411 63.200 0.044 0.000 1.461 181 S HN 0.579 nan 8.310 nan 0.000 0.587 182 F N 5.101 125.064 119.950 0.022 0.000 2.411 182 F HA 0.532 5.059 4.527 0.000 0.000 0.350 182 F C 1.068 176.881 175.800 0.022 0.000 1.114 182 F CA -0.017 57.999 58.000 0.027 0.000 1.135 182 F CB 1.416 40.444 39.000 0.047 0.000 1.120 182 F HN 0.514 nan 8.300 nan 0.000 0.495 183 T N 0.927 115.118 114.554 -0.605 0.000 3.177 183 T HA 0.176 4.526 4.350 0.000 0.000 0.262 183 T C 1.117 175.524 174.700 -0.487 0.000 0.959 183 T CA 0.765 62.623 62.100 -0.403 0.000 0.996 183 T CB -0.737 68.013 68.868 -0.197 0.000 1.185 183 T HN 0.861 nan 8.240 nan 0.000 0.486 184 c N 0.837 119.091 118.600 -0.577 0.000 0.168 184 c HA -0.239 4.331 4.570 0.000 0.000 0.017 184 c C 1.233 175.184 174.090 -0.232 0.000 0.171 184 c CA 1.077 57.178 56.329 -0.381 0.000 0.499 184 c CB -1.931 40.398 42.510 -0.302 0.000 3.212 184 c HN 0.995 nan 8.230 nan 0.000 1.118 185 Q N -0.630 119.072 119.800 -0.163 0.000 3.582 185 Q HA -0.247 4.093 4.340 0.000 0.000 0.212 185 Q C 0.225 176.147 176.000 -0.131 0.000 2.682 185 Q CA 2.791 58.523 55.803 -0.117 0.000 0.372 185 Q CB -1.310 27.370 28.738 -0.096 0.000 0.312 185 Q HN 1.066 nan 8.270 nan 0.000 0.562 186 D N -0.563 119.741 120.400 -0.160 0.000 2.720 186 D HA 0.192 4.832 4.640 0.000 0.000 0.285 186 D C 0.223 176.390 176.300 -0.222 0.000 1.359 186 D CA -0.147 53.754 54.000 -0.165 0.000 0.818 186 D CB 0.119 40.844 40.800 -0.125 0.000 1.108 186 D HN 0.248 nan 8.370 nan 0.000 0.474 187 I N 0.000 120.388 120.570 -0.303 0.000 2.984 187 I HA 0.000 4.170 4.170 0.000 0.000 0.288 187 I CA 0.000 61.070 61.300 -0.383 0.000 1.566 187 I CB 0.000 37.786 38.000 -0.357 0.000 1.214 187 I HN 0.000 nan 8.210 nan 0.000 0.494