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 1t44_1_G DATA FIRST_RESID 28 DATA SEQUENCE EHPEFLKAGK EPGLQIWRVE KFDLVPVPTN LYGDFFTGDA YVILKTVQLR DATA SEQUENCE NGNLQYDLHY WLGNECSQDE SGAAAIFTVQ LDDYLNGRAV QHREVQGFES DATA SEQUENCE ATFLGYFKSG LKYKKGGVAS GFKHVETQEK NPLPSKETIE QEKQ 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.565 176.600 -0.058 0.000 1.382 28 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 28 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 29 H N 2.849 121.764 119.070 -0.258 0.000 3.070 29 H HA 0.013 4.566 4.556 -0.004 0.000 0.313 29 H C -1.800 173.441 175.328 -0.145 0.000 0.997 29 H CA -0.676 55.208 56.048 -0.273 0.000 1.438 29 H CB 1.281 30.714 29.762 -0.547 0.000 1.455 29 H HN -0.035 nan 8.280 nan 0.000 0.575 30 P HA -0.209 nan 4.420 nan 0.000 0.216 30 P C 1.031 178.451 177.300 0.200 0.000 1.150 30 P CA 1.222 64.345 63.100 0.038 0.000 0.843 30 P CB 0.338 32.011 31.700 -0.046 0.000 0.787 31 E N -1.626 118.816 120.200 0.405 0.000 2.150 31 E HA -0.092 4.255 4.350 -0.004 0.000 0.193 31 E C 1.874 178.569 176.600 0.159 0.000 0.985 31 E CA 0.810 57.397 56.400 0.311 0.000 0.814 31 E CB -0.759 29.056 29.700 0.192 0.000 0.752 31 E HN 0.285 nan 8.360 nan 0.000 0.466 32 F N 0.583 120.371 119.950 -0.271 0.000 2.171 32 F HA -0.117 4.407 4.527 -0.004 0.000 0.300 32 F C 2.184 177.719 175.800 -0.442 0.000 1.090 32 F CA 0.484 58.129 58.000 -0.592 0.000 1.293 32 F CB -0.679 37.802 39.000 -0.865 0.000 1.013 32 F HN 0.023 nan 8.300 nan 0.000 0.486 33 L N -0.038 121.204 121.223 0.033 0.000 2.191 33 L HA -0.180 4.157 4.340 -0.004 0.000 0.212 33 L C 2.093 179.061 176.870 0.164 0.000 1.103 33 L CA 1.689 56.611 54.840 0.136 0.000 0.769 33 L CB -0.697 41.439 42.059 0.128 0.000 0.908 33 L HN 0.041 nan 8.230 nan 0.000 0.438 34 K N -0.807 119.692 120.400 0.166 0.000 2.361 34 K HA 0.236 4.553 4.320 -0.004 0.000 0.196 34 K C 0.830 177.565 176.600 0.226 0.000 1.039 34 K CA 0.356 56.760 56.287 0.195 0.000 1.001 34 K CB 0.100 32.735 32.500 0.225 0.000 0.795 34 K HN 0.225 nan 8.250 nan 0.000 0.495 35 A N 1.137 124.082 122.820 0.209 0.000 2.488 35 A HA 0.407 4.725 4.320 -0.004 0.000 0.249 35 A C 1.015 178.698 177.584 0.164 0.000 1.083 35 A CA 0.634 52.807 52.037 0.226 0.000 0.768 35 A CB -0.342 18.646 19.000 -0.020 0.000 1.017 35 A HN 0.481 nan 8.150 nan 0.000 0.496 36 G N 2.133 111.048 108.800 0.191 0.000 2.176 36 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.252 36 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.252 36 G C 0.729 175.813 174.900 0.306 0.000 1.024 36 G CA 0.668 45.919 45.100 0.250 0.000 0.755 36 G HN 0.774 nan 8.290 nan 0.000 0.507 37 K N -0.093 120.434 120.400 0.213 0.000 2.262 37 K HA 0.094 4.412 4.320 -0.004 0.000 0.200 37 K C 1.182 177.862 176.600 0.133 0.000 1.049 37 K CA 1.445 57.835 56.287 0.170 0.000 0.979 37 K CB 0.358 32.942 32.500 0.139 0.000 0.773 37 K HN 0.883 nan 8.250 nan 0.000 0.474 38 E N 0.452 120.724 120.200 0.120 0.000 2.429 38 E HA 0.364 4.711 4.350 -0.004 0.000 0.276 38 E C -3.007 173.631 176.600 0.064 0.000 0.953 38 E CA -2.526 53.918 56.400 0.073 0.000 0.787 38 E CB 1.546 31.275 29.700 0.048 0.000 1.307 38 E HN -0.295 nan 8.360 nan 0.000 0.458 39 P HA 0.343 nan 4.420 nan 0.000 0.268 39 P C -0.142 177.154 177.300 -0.007 0.000 1.205 39 P CA 0.620 63.723 63.100 0.004 0.000 0.771 39 P CB 0.862 32.553 31.700 -0.016 0.000 0.858 40 G N 1.132 109.916 108.800 -0.028 0.000 2.350 40 G HA2 0.178 4.136 3.960 -0.004 0.000 0.282 40 G HA3 0.178 4.136 3.960 -0.004 0.000 0.282 40 G C -2.223 172.621 174.900 -0.093 0.000 1.314 40 G CA -0.790 44.276 45.100 -0.057 0.000 0.915 40 G HN 0.588 nan 8.290 nan 0.000 0.499 41 L N 0.703 121.869 121.223 -0.094 0.000 2.341 41 L HA 0.663 5.000 4.340 -0.004 0.000 0.278 41 L C -0.482 176.357 176.870 -0.051 0.000 1.005 41 L CA -0.615 54.140 54.840 -0.142 0.000 0.818 41 L CB 1.742 43.681 42.059 -0.200 0.000 1.259 41 L HN 0.737 nan 8.230 nan 0.000 0.418 42 Q N 5.067 124.766 119.800 -0.168 0.000 2.337 42 Q HA 0.620 4.957 4.340 -0.004 0.000 0.270 42 Q C -1.308 174.331 176.000 -0.602 0.000 1.043 42 Q CA -0.488 55.081 55.803 -0.391 0.000 0.794 42 Q CB 3.332 31.744 28.738 -0.542 0.000 1.281 42 Q HN 0.524 nan 8.270 nan 0.000 0.446 43 I N 1.634 121.749 120.570 -0.758 0.000 2.466 43 I HA 0.490 4.658 4.170 -0.004 0.000 0.289 43 I C -0.867 175.024 176.117 -0.377 0.000 1.026 43 I CA -0.741 60.270 61.300 -0.482 0.000 1.078 43 I CB 1.472 39.080 38.000 -0.653 0.000 1.249 43 I HN 0.413 nan 8.210 nan 0.000 0.429 44 W N 4.595 125.996 121.300 0.169 0.000 2.781 44 W HA 0.567 5.225 4.660 -0.003 0.000 0.345 44 W C -0.223 176.402 176.519 0.177 0.000 1.085 44 W CA -0.793 56.635 57.345 0.139 0.000 1.198 44 W CB 2.300 31.785 29.460 0.041 0.000 1.423 44 W HN 0.358 nan 8.180 nan 0.000 0.532 45 R N 1.047 121.705 120.500 0.263 0.000 2.514 45 R HA 0.505 4.843 4.340 -0.004 0.000 0.301 45 R C -0.921 175.392 176.300 0.021 0.000 0.962 45 R CA -0.527 55.532 56.100 -0.069 0.000 0.882 45 R CB 1.760 31.902 30.300 -0.264 0.000 1.143 45 R HN 0.277 nan 8.270 nan 0.000 0.452 46 V N 4.428 124.352 119.914 0.016 0.000 2.479 46 V HA 0.078 4.195 4.120 -0.004 0.000 0.281 46 V C -0.199 175.894 176.094 -0.001 0.000 1.031 46 V CA 0.563 62.920 62.300 0.096 0.000 1.038 46 V CB 0.850 32.763 31.823 0.150 0.000 0.981 46 V HN 0.807 nan 8.190 nan 0.000 0.478 47 E N 4.910 125.125 120.200 0.024 0.000 2.316 47 E HA 0.366 4.714 4.350 -0.004 0.000 0.254 47 E C -0.633 175.948 176.600 -0.032 0.000 0.902 47 E CA -0.846 55.538 56.400 -0.026 0.000 0.801 47 E CB 1.254 30.953 29.700 -0.000 0.000 1.270 47 E HN 0.576 nan 8.360 nan 0.000 0.414 48 K N 2.204 122.508 120.400 -0.159 0.000 3.451 48 K HA -0.238 4.080 4.320 -0.004 0.000 0.273 48 K C -0.650 175.921 176.600 -0.048 0.000 0.944 48 K CA 0.627 56.774 56.287 -0.233 0.000 0.734 48 K CB -1.566 30.887 32.500 -0.077 0.000 1.437 48 K HN 0.799 nan 8.250 nan 0.000 0.454 49 F N -3.058 116.912 119.950 0.033 0.000 2.953 49 F HA -0.309 4.216 4.527 -0.004 0.000 0.292 49 F C 0.602 176.552 175.800 0.250 0.000 0.747 49 F CA 1.012 59.052 58.000 0.066 0.000 1.222 49 F CB -0.845 38.157 39.000 0.003 0.000 1.457 49 F HN 0.456 nan 8.300 nan 0.000 0.383 50 D N 0.217 120.842 120.400 0.375 0.000 2.477 50 D HA 0.566 5.204 4.640 -0.004 0.000 0.234 50 D C -0.996 175.363 176.300 0.098 0.000 1.048 50 D CA -0.419 53.764 54.000 0.306 0.000 0.959 50 D CB 1.633 42.550 40.800 0.194 0.000 1.408 50 D HN 0.041 nan 8.370 nan 0.000 0.496 51 L N 2.386 123.459 121.223 -0.250 0.000 2.276 51 L HA 0.459 4.797 4.340 -0.004 0.000 0.286 51 L C -1.078 175.783 176.870 -0.014 0.000 1.024 51 L CA -0.724 53.868 54.840 -0.414 0.000 0.826 51 L CB 1.197 42.626 42.059 -1.051 0.000 1.211 51 L HN 0.203 nan 8.230 nan 0.000 0.422 52 V N 6.267 126.273 119.914 0.153 0.000 2.448 52 V HA 0.397 4.514 4.120 -0.004 0.000 0.295 52 V C -2.071 174.233 176.094 0.350 0.000 1.025 52 V CA -1.789 60.652 62.300 0.234 0.000 0.859 52 V CB 1.847 33.754 31.823 0.140 0.000 0.988 52 V HN 0.614 nan 8.190 nan 0.000 0.431 53 P HA 0.101 nan 4.420 nan 0.000 0.268 53 P C -0.312 177.065 177.300 0.127 0.000 1.204 53 P CA 0.130 63.329 63.100 0.166 0.000 0.768 53 P CB 0.772 32.535 31.700 0.105 0.000 0.842 54 V N 6.260 126.246 119.914 0.119 0.000 2.614 54 V HA 0.123 4.241 4.120 -0.004 0.000 0.291 54 V C -1.765 174.432 176.094 0.171 0.000 1.049 54 V CA -1.370 61.041 62.300 0.185 0.000 1.038 54 V CB 0.067 32.027 31.823 0.228 0.000 0.980 54 V HN 0.552 nan 8.190 nan 0.000 0.481 55 P HA 0.071 nan 4.420 nan 0.000 0.265 55 P C 1.035 178.269 177.300 -0.110 0.000 1.193 55 P CA 0.266 63.363 63.100 -0.005 0.000 0.765 55 P CB 0.410 32.108 31.700 -0.002 0.000 0.823 56 T N 1.314 115.680 114.554 -0.314 0.000 2.759 56 T HA -0.157 4.190 4.350 -0.004 0.000 0.269 56 T C 1.464 175.861 174.700 -0.505 0.000 1.042 56 T CA 1.728 63.388 62.100 -0.733 0.000 1.140 56 T CB -0.641 67.900 68.868 -0.544 0.000 0.864 56 T HN 0.616 nan 8.240 nan 0.000 0.455 57 N N 1.367 119.918 118.700 -0.248 0.000 2.550 57 N HA -0.036 4.702 4.740 -0.004 0.000 0.186 57 N C 1.247 176.692 175.510 -0.108 0.000 1.110 57 N CA 0.567 53.522 53.050 -0.159 0.000 0.912 57 N CB -0.367 38.053 38.487 -0.111 0.000 0.968 57 N HN 0.395 nan 8.380 nan 0.000 0.448 58 L N -0.052 121.125 121.223 -0.077 0.000 2.769 58 L HA 0.252 4.590 4.340 -0.004 0.000 0.240 58 L C -0.205 176.640 176.870 -0.041 0.000 1.163 58 L CA -0.494 54.306 54.840 -0.067 0.000 0.962 58 L CB -0.238 41.788 42.059 -0.055 0.000 1.258 58 L HN -0.100 nan 8.230 nan 0.000 0.513 59 Y N 1.128 121.312 120.300 -0.193 0.000 2.620 59 Y HA 0.256 4.803 4.550 -0.004 0.000 0.330 59 Y C 1.526 177.282 175.900 -0.240 0.000 1.186 59 Y CA 0.594 58.576 58.100 -0.197 0.000 1.467 59 Y CB 0.376 38.795 38.460 -0.069 0.000 1.262 59 Y HN 0.272 nan 8.280 nan 0.000 0.550 60 G N 2.616 111.146 108.800 -0.450 0.000 2.217 60 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.246 60 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.246 60 G C -0.264 174.202 174.900 -0.724 0.000 0.990 60 G CA -0.042 44.645 45.100 -0.688 0.000 0.627 60 G HN 0.537 nan 8.290 nan 0.000 0.522 61 D N 0.899 120.871 120.400 -0.714 0.000 2.467 61 D HA 0.546 5.183 4.640 -0.004 0.000 0.220 61 D C -0.268 175.577 176.300 -0.759 0.000 1.103 61 D CA -0.099 53.568 54.000 -0.555 0.000 0.886 61 D CB 0.073 40.633 40.800 -0.400 0.000 1.025 61 D HN 0.174 nan 8.370 nan 0.000 0.514 62 F N 1.305 120.935 119.950 -0.533 0.000 2.410 62 F HA 0.342 4.867 4.527 -0.004 0.000 0.349 62 F C 0.787 176.490 175.800 -0.161 0.000 1.117 62 F CA -0.935 56.675 58.000 -0.650 0.000 1.104 62 F CB 0.742 38.957 39.000 -1.310 0.000 1.122 62 F HN 0.151 nan 8.300 nan 0.000 0.483 63 F N 1.868 122.028 119.950 0.349 0.000 2.541 63 F HA 0.046 4.570 4.527 -0.004 0.000 0.378 63 F C 1.805 177.908 175.800 0.505 0.000 1.068 63 F CA -0.173 58.058 58.000 0.386 0.000 1.199 63 F CB 0.916 40.131 39.000 0.359 0.000 1.091 63 F HN 0.606 nan 8.300 nan 0.000 0.555 64 T N -0.947 113.944 114.554 0.562 0.000 3.085 64 T HA -0.014 4.334 4.350 -0.004 0.000 0.263 64 T C 1.838 176.706 174.700 0.280 0.000 1.127 64 T CA 0.667 63.013 62.100 0.410 0.000 1.103 64 T CB -0.155 68.830 68.868 0.194 0.000 0.921 64 T HN 0.710 nan 8.240 nan 0.000 0.510 65 G N 0.466 109.440 108.800 0.289 0.000 2.985 65 G HA2 0.223 4.181 3.960 -0.004 0.000 0.209 65 G HA3 0.223 4.181 3.960 -0.004 0.000 0.209 65 G C -0.182 174.812 174.900 0.158 0.000 1.165 65 G CA -0.221 44.972 45.100 0.156 0.000 0.776 65 G HN 0.420 nan 8.290 nan 0.000 0.541 66 D N -0.864 119.730 120.400 0.323 0.000 2.533 66 D HA 0.692 5.329 4.640 -0.004 0.000 0.247 66 D C -0.474 176.081 176.300 0.425 0.000 1.056 66 D CA -0.300 53.870 54.000 0.283 0.000 1.054 66 D CB 1.987 42.923 40.800 0.226 0.000 1.400 66 D HN 0.070 nan 8.370 nan 0.000 0.533 67 A N 0.336 123.321 122.820 0.275 0.000 2.386 67 A HA 0.717 5.035 4.320 -0.004 0.000 0.311 67 A C -1.702 176.097 177.584 0.358 0.000 1.068 67 A CA -0.495 51.787 52.037 0.409 0.000 0.743 67 A CB 0.953 20.092 19.000 0.232 0.000 1.258 67 A HN 0.446 nan 8.150 nan 0.000 0.429 68 Y N -0.157 120.454 120.300 0.518 0.000 2.576 68 Y HA 0.611 5.159 4.550 -0.004 0.000 0.346 68 Y C -0.188 176.016 175.900 0.507 0.000 1.018 68 Y CA -0.960 57.446 58.100 0.510 0.000 1.050 68 Y CB 2.386 41.206 38.460 0.601 0.000 1.280 68 Y HN 0.439 nan 8.280 nan 0.000 0.474 69 V N 3.595 123.905 119.914 0.661 0.000 2.540 69 V HA 0.525 4.643 4.120 -0.004 0.000 0.302 69 V C -0.949 175.550 176.094 0.675 0.000 1.035 69 V CA -0.683 61.981 62.300 0.608 0.000 0.873 69 V CB 1.634 33.727 31.823 0.449 0.000 0.992 69 V HN 0.483 nan 8.190 nan 0.000 0.428 70 I N 5.562 126.509 120.570 0.629 0.000 2.466 70 I HA 0.519 4.687 4.170 -0.004 0.000 0.289 70 I C -0.828 175.599 176.117 0.517 0.000 1.026 70 I CA -0.410 61.212 61.300 0.537 0.000 1.078 70 I CB 1.861 40.262 38.000 0.669 0.000 1.249 70 I HN 0.451 nan 8.210 nan 0.000 0.429 71 L N 6.748 128.199 121.223 0.379 0.000 2.319 71 L HA 0.617 4.955 4.340 -0.004 0.000 0.281 71 L C -0.585 176.373 176.870 0.146 0.000 1.005 71 L CA -0.593 54.446 54.840 0.330 0.000 0.828 71 L CB 0.988 43.270 42.059 0.372 0.000 1.227 71 L HN 0.457 nan 8.230 nan 0.000 0.415 72 K N 2.957 123.424 120.400 0.113 0.000 2.234 72 K HA 0.570 4.888 4.320 -0.004 0.000 0.277 72 K C -0.967 175.676 176.600 0.071 0.000 1.038 72 K CA -0.056 56.158 56.287 -0.122 0.000 0.888 72 K CB 1.019 33.185 32.500 -0.557 0.000 1.091 72 K HN 0.669 nan 8.250 nan 0.000 0.467 73 T N 3.889 118.476 114.554 0.055 0.000 2.770 73 T HA 0.406 4.753 4.350 -0.004 0.000 0.283 73 T C -0.946 173.747 174.700 -0.013 0.000 0.988 73 T CA -0.660 61.502 62.100 0.103 0.000 0.957 73 T CB 0.978 69.964 68.868 0.196 0.000 0.930 73 T HN 0.274 nan 8.240 nan 0.000 0.443 74 V N 3.773 123.656 119.914 -0.051 0.000 2.459 74 V HA 0.381 4.498 4.120 -0.004 0.000 0.295 74 V C 0.062 176.110 176.094 -0.077 0.000 1.029 74 V CA -0.964 61.304 62.300 -0.054 0.000 0.874 74 V CB 1.775 33.581 31.823 -0.028 0.000 0.985 74 V HN 0.752 nan 8.190 nan 0.000 0.438 75 Q N 4.016 123.783 119.800 -0.054 0.000 2.324 75 Q HA 0.313 4.651 4.340 -0.004 0.000 0.257 75 Q C -0.824 175.150 176.000 -0.044 0.000 1.080 75 Q CA -0.021 55.751 55.803 -0.051 0.000 0.907 75 Q CB 0.515 29.233 28.738 -0.033 0.000 1.274 75 Q HN 0.525 nan 8.270 nan 0.000 0.434 76 L N 3.988 125.180 121.223 -0.052 0.000 2.453 76 L HA 0.261 4.599 4.340 -0.004 0.000 0.261 76 L C 1.397 178.251 176.870 -0.027 0.000 1.179 76 L CA 0.489 55.307 54.840 -0.037 0.000 0.813 76 L CB 0.534 42.568 42.059 -0.042 0.000 1.110 76 L HN 0.794 nan 8.230 nan 0.000 0.466 77 R N 0.847 121.336 120.500 -0.018 0.000 2.152 77 R HA -0.159 4.179 4.340 -0.004 0.000 0.232 77 R C 1.232 177.524 176.300 -0.013 0.000 1.117 77 R CA 1.509 57.601 56.100 -0.014 0.000 0.981 77 R CB -0.317 29.977 30.300 -0.009 0.000 0.870 77 R HN 0.786 nan 8.270 nan 0.000 0.451 78 N N -0.559 118.132 118.700 -0.015 0.000 2.571 78 N HA -0.036 4.702 4.740 -0.004 0.000 0.189 78 N C 0.981 176.481 175.510 -0.016 0.000 1.154 78 N CA 0.452 53.494 53.050 -0.013 0.000 0.907 78 N CB 0.418 38.898 38.487 -0.013 0.000 0.977 78 N HN 0.209 nan 8.380 nan 0.000 0.449 79 G N 0.090 108.878 108.800 -0.020 0.000 2.268 79 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.240 79 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.240 79 G C -0.131 174.751 174.900 -0.030 0.000 1.010 79 G CA 0.073 45.161 45.100 -0.020 0.000 0.618 79 G HN 0.456 nan 8.290 nan 0.000 0.516 80 N N 0.424 119.100 118.700 -0.040 0.000 2.444 80 N HA 0.572 5.310 4.740 -0.004 0.000 0.255 80 N C 0.389 175.832 175.510 -0.112 0.000 1.255 80 N CA 0.029 53.041 53.050 -0.064 0.000 0.933 80 N CB 0.504 38.954 38.487 -0.061 0.000 1.143 80 N HN 0.391 nan 8.380 nan 0.000 0.453 81 L N 0.723 121.831 121.223 -0.193 0.000 2.309 81 L HA 0.373 4.711 4.340 -0.004 0.000 0.282 81 L C 0.469 177.014 176.870 -0.543 0.000 1.036 81 L CA -0.651 53.975 54.840 -0.357 0.000 0.806 81 L CB 1.212 43.011 42.059 -0.433 0.000 1.220 81 L HN 0.423 nan 8.230 nan 0.000 0.429 82 Q N 2.774 122.319 119.800 -0.424 0.000 2.256 82 Q HA 0.395 4.733 4.340 -0.004 0.000 0.257 82 Q C -1.889 173.934 176.000 -0.295 0.000 0.936 82 Q CA -0.536 55.084 55.803 -0.305 0.000 0.903 82 Q CB 1.360 30.038 28.738 -0.100 0.000 1.263 82 Q HN 0.535 nan 8.270 nan 0.000 0.440 83 Y N 2.233 122.581 120.300 0.080 0.000 2.331 83 Y HA 0.331 4.878 4.550 -0.004 0.000 0.334 83 Y C -1.024 174.963 175.900 0.145 0.000 0.960 83 Y CA -1.016 57.145 58.100 0.102 0.000 1.130 83 Y CB 2.039 40.551 38.460 0.087 0.000 1.164 83 Y HN 0.649 nan 8.280 nan 0.000 0.458 84 D N 3.839 124.459 120.400 0.367 0.000 2.408 84 D HA 0.474 5.112 4.640 -0.004 0.000 0.243 84 D C -1.153 175.392 176.300 0.407 0.000 1.075 84 D CA -0.307 53.927 54.000 0.390 0.000 0.832 84 D CB 1.664 42.772 40.800 0.513 0.000 1.162 84 D HN 0.351 nan 8.370 nan 0.000 0.515 85 L N 3.608 125.004 121.223 0.288 0.000 2.305 85 L HA 0.409 4.747 4.340 -0.004 0.000 0.284 85 L C -0.476 176.552 176.870 0.264 0.000 1.013 85 L CA -0.673 54.353 54.840 0.311 0.000 0.819 85 L CB 0.879 43.059 42.059 0.202 0.000 1.227 85 L HN 0.405 nan 8.230 nan 0.000 0.417 86 H N 3.826 123.181 119.070 0.476 0.000 2.489 86 H HA 0.308 4.862 4.556 -0.004 0.000 0.343 86 H C -1.283 174.286 175.328 0.402 0.000 1.086 86 H CA -0.602 55.673 56.048 0.379 0.000 1.198 86 H CB 1.822 31.769 29.762 0.309 0.000 1.490 86 H HN 0.496 nan 8.280 nan 0.000 0.504 87 Y N 0.171 120.629 120.300 0.265 0.000 2.328 87 Y HA 0.322 4.869 4.550 -0.004 0.000 0.337 87 Y C -0.912 175.100 175.900 0.188 0.000 0.966 87 Y CA -1.395 56.859 58.100 0.257 0.000 1.136 87 Y CB 0.984 39.561 38.460 0.194 0.000 1.170 87 Y HN 0.545 nan 8.280 nan 0.000 0.470 88 W N 7.085 128.440 121.300 0.092 0.000 2.429 88 W HA 0.698 5.357 4.660 -0.003 0.000 0.314 88 W C -1.954 174.601 176.519 0.060 0.000 1.062 88 W CA -1.212 56.067 57.345 -0.109 0.000 1.211 88 W CB 1.240 30.544 29.460 -0.261 0.000 1.305 88 W HN 0.593 nan 8.180 nan 0.000 0.476 89 L N 7.478 128.343 121.223 -0.596 0.000 2.316 89 L HA 0.532 4.870 4.340 -0.004 0.000 0.280 89 L C 0.905 177.199 176.870 -0.959 0.000 1.006 89 L CA -1.067 53.493 54.840 -0.466 0.000 0.836 89 L CB 1.005 42.901 42.059 -0.272 0.000 1.221 89 L HN 0.635 nan 8.230 nan 0.000 0.418 90 G N 0.903 109.306 108.800 -0.661 0.000 2.483 90 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.248 90 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.248 90 G C 0.696 175.422 174.900 -0.290 0.000 1.248 90 G CA -0.245 44.538 45.100 -0.528 0.000 0.838 90 G HN 0.776 nan 8.290 nan 0.000 0.566 91 N N 0.436 118.989 118.700 -0.245 0.000 2.192 91 N HA -0.133 4.605 4.740 -0.004 0.000 0.188 91 N C 1.606 177.077 175.510 -0.066 0.000 1.013 91 N CA 1.706 54.672 53.050 -0.140 0.000 0.863 91 N CB 0.131 38.553 38.487 -0.107 0.000 0.990 91 N HN 0.589 nan 8.380 nan 0.000 0.430 92 E N -0.672 119.514 120.200 -0.024 0.000 2.501 92 E HA 0.160 4.508 4.350 -0.004 0.000 0.200 92 E C -0.065 176.541 176.600 0.010 0.000 1.016 92 E CA -0.286 56.115 56.400 0.003 0.000 0.921 92 E CB -0.089 29.627 29.700 0.025 0.000 1.034 92 E HN 0.462 nan 8.360 nan 0.000 0.468 93 C N 0.765 120.068 119.300 0.005 0.000 2.676 93 C HA 0.550 5.008 4.460 -0.004 0.000 0.416 93 C C 1.062 176.046 174.990 -0.009 0.000 1.299 93 C CA -1.145 57.881 59.018 0.013 0.000 2.048 93 C CB 0.251 28.012 27.740 0.036 0.000 2.713 93 C HN 0.347 nan 8.230 nan 0.000 0.624 94 S N 1.949 117.634 115.700 -0.026 0.000 2.652 94 S HA 0.210 4.678 4.470 -0.004 0.000 0.270 94 S C 0.804 175.387 174.600 -0.029 0.000 1.243 94 S CA -0.145 58.042 58.200 -0.022 0.000 0.999 94 S CB 1.049 64.224 63.200 -0.041 0.000 0.973 94 S HN 0.988 nan 8.310 nan 0.000 0.544 95 Q N 0.940 120.763 119.800 0.039 0.000 2.135 95 Q HA -0.234 4.103 4.340 -0.004 0.000 0.204 95 Q C 1.551 177.530 176.000 -0.036 0.000 0.981 95 Q CA 2.116 57.964 55.803 0.075 0.000 0.856 95 Q CB -0.379 28.493 28.738 0.223 0.000 0.902 95 Q HN 0.923 nan 8.270 nan 0.000 0.425 96 D N -0.411 119.797 120.400 -0.319 0.000 2.178 96 D HA -0.216 4.422 4.640 -0.004 0.000 0.201 96 D C 1.182 177.281 176.300 -0.336 0.000 0.980 96 D CA 1.262 54.903 54.000 -0.599 0.000 0.842 96 D CB -0.200 39.743 40.800 -1.428 0.000 0.948 96 D HN 0.496 nan 8.370 nan 0.000 0.472 97 E N 0.699 120.745 120.200 -0.257 0.000 2.051 97 E HA -0.104 4.244 4.350 -0.004 0.000 0.189 97 E C 2.478 179.058 176.600 -0.033 0.000 0.979 97 E CA 1.373 57.690 56.400 -0.139 0.000 0.803 97 E CB 0.052 29.692 29.700 -0.100 0.000 0.761 97 E HN 0.395 nan 8.360 nan 0.000 0.451 98 S N 0.520 116.212 115.700 -0.014 0.000 2.383 98 S HA -0.065 4.403 4.470 -0.004 0.000 0.227 98 S C 2.226 176.836 174.600 0.016 0.000 1.026 98 S CA 0.866 59.090 58.200 0.040 0.000 0.981 98 S CB -0.685 62.536 63.200 0.034 0.000 0.818 98 S HN 0.311 nan 8.310 nan 0.000 0.472 99 G N 1.743 110.532 108.800 -0.019 0.000 2.418 99 G HA2 0.045 4.003 3.960 -0.004 0.000 0.217 99 G HA3 0.045 4.003 3.960 -0.004 0.000 0.217 99 G C 1.665 176.494 174.900 -0.118 0.000 1.158 99 G CA 0.838 45.912 45.100 -0.043 0.000 0.771 99 G HN 0.747 nan 8.290 nan 0.000 0.545 100 A N 1.149 123.884 122.820 -0.141 0.000 1.933 100 A HA 0.292 4.610 4.320 -0.004 0.000 0.218 100 A C 2.815 180.238 177.584 -0.268 0.000 1.175 100 A CA 2.165 54.011 52.037 -0.318 0.000 0.628 100 A CB -0.765 18.087 19.000 -0.248 0.000 0.814 100 A HN 0.782 nan 8.150 nan 0.000 0.444 101 A N -0.037 122.781 122.820 -0.003 0.000 1.908 101 A HA 0.116 4.434 4.320 -0.004 0.000 0.218 101 A C 2.505 180.017 177.584 -0.121 0.000 1.181 101 A CA 2.215 54.334 52.037 0.136 0.000 0.627 101 A CB -1.012 18.140 19.000 0.253 0.000 0.818 101 A HN 1.038 nan 8.150 nan 0.000 0.445 102 A N -0.110 122.525 122.820 -0.309 0.000 1.877 102 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 102 A C 2.130 179.498 177.584 -0.361 0.000 1.186 102 A CA 1.549 53.215 52.037 -0.618 0.000 0.620 102 A CB -0.615 18.156 19.000 -0.383 0.000 0.822 102 A HN 0.491 nan 8.150 nan 0.000 0.443 103 I N -1.671 118.746 120.570 -0.255 0.000 2.252 103 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 103 I C 2.308 178.364 176.117 -0.103 0.000 1.102 103 I CA 1.314 62.491 61.300 -0.204 0.000 1.385 103 I CB -0.424 37.420 38.000 -0.260 0.000 1.064 103 I HN 0.350 nan 8.210 nan 0.000 0.414 104 F N 0.682 120.590 119.950 -0.070 0.000 2.161 104 F HA -0.251 4.274 4.527 -0.003 0.000 0.300 104 F C 2.698 178.447 175.800 -0.085 0.000 1.089 104 F CA 1.293 59.271 58.000 -0.037 0.000 1.282 104 F CB -0.558 38.413 39.000 -0.049 0.000 1.010 104 F HN 0.033 nan 8.300 nan 0.000 0.485 105 T N -0.234 114.352 114.554 0.052 0.000 2.708 105 T HA -0.156 4.192 4.350 -0.004 0.000 0.266 105 T C 2.108 176.787 174.700 -0.036 0.000 1.037 105 T CA 1.303 63.389 62.100 -0.025 0.000 1.146 105 T CB -0.503 68.278 68.868 -0.145 0.000 0.865 105 T HN 0.009 nan 8.240 nan 0.000 0.435 106 V N 1.605 121.487 119.914 -0.052 0.000 2.295 106 V HA -0.228 3.889 4.120 -0.004 0.000 0.246 106 V C 2.594 178.705 176.094 0.029 0.000 1.049 106 V CA 1.723 64.010 62.300 -0.021 0.000 1.024 106 V CB -0.683 31.118 31.823 -0.036 0.000 0.648 106 V HN 0.530 nan 8.190 nan 0.000 0.447 107 Q N -1.031 118.821 119.800 0.087 0.000 2.119 107 Q HA -0.162 4.176 4.340 -0.004 0.000 0.201 107 Q C 2.242 178.340 176.000 0.164 0.000 0.972 107 Q CA 1.141 57.069 55.803 0.208 0.000 0.847 107 Q CB -0.198 28.753 28.738 0.356 0.000 0.903 107 Q HN 0.387 nan 8.270 nan 0.000 0.433 108 L N 1.179 122.336 121.223 -0.111 0.000 2.072 108 L HA -0.157 4.181 4.340 -0.004 0.000 0.205 108 L C 1.966 178.734 176.870 -0.169 0.000 1.079 108 L CA 1.770 56.332 54.840 -0.464 0.000 0.752 108 L CB -0.834 40.885 42.059 -0.567 0.000 0.906 108 L HN 0.198 nan 8.230 nan 0.000 0.436 109 D N -0.411 119.941 120.400 -0.080 0.000 2.097 109 D HA -0.205 4.433 4.640 -0.004 0.000 0.195 109 D C 1.618 177.919 176.300 0.002 0.000 0.989 109 D CA 1.291 55.271 54.000 -0.033 0.000 0.827 109 D CB 0.113 40.909 40.800 -0.006 0.000 0.966 109 D HN 0.275 nan 8.370 nan 0.000 0.456 110 D N -0.798 119.625 120.400 0.038 0.000 2.123 110 D HA -0.205 4.432 4.640 -0.004 0.000 0.196 110 D C 1.912 178.258 176.300 0.078 0.000 0.992 110 D CA 0.795 54.831 54.000 0.061 0.000 0.833 110 D CB -0.761 40.090 40.800 0.086 0.000 0.954 110 D HN 0.392 nan 8.370 nan 0.000 0.455 111 Y N 1.146 121.445 120.300 -0.001 0.000 2.207 111 Y HA -0.096 4.452 4.550 -0.004 0.000 0.287 111 Y C 1.583 177.453 175.900 -0.050 0.000 1.156 111 Y CA 1.145 59.250 58.100 0.008 0.000 1.182 111 Y CB -0.194 38.281 38.460 0.026 0.000 0.979 111 Y HN -0.090 nan 8.280 nan 0.000 0.521 112 L N 1.479 122.639 121.223 -0.105 0.000 2.779 112 L HA 0.081 4.419 4.340 -0.004 0.000 0.239 112 L C -0.062 176.776 176.870 -0.052 0.000 1.245 112 L CA 0.425 55.166 54.840 -0.165 0.000 1.064 112 L CB -1.181 40.706 42.059 -0.287 0.000 1.350 112 L HN 0.354 nan 8.230 nan 0.000 0.455 113 N N -0.043 118.619 118.700 -0.063 0.000 2.741 113 N HA -0.232 4.505 4.740 -0.004 0.000 0.250 113 N C 1.077 176.596 175.510 0.016 0.000 1.115 113 N CA 0.530 53.568 53.050 -0.020 0.000 0.724 113 N CB -1.222 37.257 38.487 -0.014 0.000 1.090 113 N HN 0.622 nan 8.380 nan 0.000 0.558 114 G N -0.778 108.033 108.800 0.019 0.000 2.189 114 G HA2 -0.426 3.532 3.960 -0.004 0.000 0.267 114 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.267 114 G C 0.864 175.796 174.900 0.054 0.000 0.975 114 G CA 0.743 45.861 45.100 0.030 0.000 0.644 114 G HN 0.554 nan 8.290 nan 0.000 0.537 115 R N 0.400 120.956 120.500 0.092 0.000 2.276 115 R HA 0.441 4.779 4.340 -0.004 0.000 0.203 115 R C 1.747 178.161 176.300 0.190 0.000 1.017 115 R CA 0.644 56.832 56.100 0.147 0.000 1.010 115 R CB 0.077 30.499 30.300 0.204 0.000 0.900 115 R HN 0.598 nan 8.270 nan 0.000 0.469 116 A N 0.978 123.901 122.820 0.171 0.000 2.407 116 A HA 0.327 4.645 4.320 -0.004 0.000 0.248 116 A C 0.024 177.661 177.584 0.088 0.000 1.082 116 A CA -0.357 51.783 52.037 0.171 0.000 0.785 116 A CB 0.690 19.758 19.000 0.113 0.000 1.020 116 A HN -0.006 nan 8.150 nan 0.000 0.489 117 V N 3.141 123.104 119.914 0.081 0.000 2.439 117 V HA 0.226 4.344 4.120 -0.004 0.000 0.282 117 V C 0.230 176.213 176.094 -0.185 0.000 1.039 117 V CA -0.303 61.965 62.300 -0.053 0.000 0.913 117 V CB 1.034 32.839 31.823 -0.029 0.000 0.983 117 V HN 0.970 nan 8.190 nan 0.000 0.460 118 Q N 4.087 123.732 119.800 -0.257 0.000 2.241 118 Q HA 0.518 4.856 4.340 -0.004 0.000 0.254 118 Q C -1.025 174.720 176.000 -0.425 0.000 0.917 118 Q CA -0.507 55.194 55.803 -0.169 0.000 0.919 118 Q CB 1.564 30.311 28.738 0.015 0.000 1.237 118 Q HN 0.722 nan 8.270 nan 0.000 0.434 119 H N 1.486 120.529 119.070 -0.045 0.000 2.782 119 H HA 0.282 4.836 4.556 -0.004 0.000 0.347 119 H C -0.962 174.182 175.328 -0.307 0.000 1.038 119 H CA -0.633 55.328 56.048 -0.145 0.000 1.255 119 H CB 1.759 31.364 29.762 -0.260 0.000 1.623 119 H HN 0.438 nan 8.280 nan 0.000 0.525 120 R N 2.357 122.654 120.500 -0.339 0.000 2.234 120 R HA 0.115 4.452 4.340 -0.004 0.000 0.324 120 R C -0.684 175.356 176.300 -0.433 0.000 1.054 120 R CA -0.371 55.251 56.100 -0.796 0.000 0.912 120 R CB 0.566 30.541 30.300 -0.541 0.000 1.030 120 R HN 0.546 nan 8.270 nan 0.000 0.455 121 E N 4.436 124.348 120.200 -0.479 0.000 2.145 121 E HA 0.186 4.533 4.350 -0.004 0.000 0.262 121 E C -0.873 175.449 176.600 -0.463 0.000 0.883 121 E CA -0.619 55.554 56.400 -0.377 0.000 0.748 121 E CB 2.009 31.396 29.700 -0.522 0.000 1.140 121 E HN 0.288 nan 8.360 nan 0.000 0.417 122 V N 2.878 122.592 119.914 -0.334 0.000 2.481 122 V HA 0.114 4.232 4.120 -0.004 0.000 0.286 122 V C 0.739 176.650 176.094 -0.305 0.000 1.042 122 V CA -0.726 61.349 62.300 -0.374 0.000 0.928 122 V CB 1.512 33.214 31.823 -0.201 0.000 0.986 122 V HN 0.621 nan 8.190 nan 0.000 0.462 123 Q N 2.671 122.107 119.800 -0.606 0.000 2.398 123 Q HA 0.111 4.448 4.340 -0.004 0.000 0.329 123 Q C 1.240 177.201 176.000 -0.066 0.000 1.079 123 Q CA 1.364 56.943 55.803 -0.373 0.000 1.041 123 Q CB 0.058 28.433 28.738 -0.604 0.000 1.084 123 Q HN 1.238 nan 8.270 nan 0.000 0.386 124 G N 3.541 112.359 108.800 0.030 0.000 2.195 124 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.246 124 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.246 124 G C 0.078 174.611 174.900 -0.611 0.000 0.984 124 G CA 0.199 45.165 45.100 -0.223 0.000 0.633 124 G HN 0.650 nan 8.290 nan 0.000 0.525 125 F N 1.256 121.216 119.950 0.016 0.000 2.802 125 F HA 0.407 4.932 4.527 -0.003 0.000 0.346 125 F C 0.519 176.316 175.800 -0.005 0.000 1.229 125 F CA -0.722 57.274 58.000 -0.007 0.000 1.142 125 F CB 0.647 39.616 39.000 -0.052 0.000 1.146 125 F HN 0.032 nan 8.300 nan 0.000 0.510 126 E N 0.832 121.124 120.200 0.154 0.000 2.390 126 E HA 0.269 4.617 4.350 -0.004 0.000 0.261 126 E C 0.524 177.198 176.600 0.124 0.000 1.076 126 E CA -0.218 56.264 56.400 0.136 0.000 0.905 126 E CB 0.530 30.391 29.700 0.269 0.000 0.984 126 E HN 0.209 nan 8.360 nan 0.000 0.427 127 S N 1.167 116.929 115.700 0.102 0.000 2.572 127 S HA 0.230 4.698 4.470 -0.004 0.000 0.279 127 S C 1.167 175.802 174.600 0.060 0.000 1.341 127 S CA -0.252 57.996 58.200 0.079 0.000 1.043 127 S CB 1.384 64.623 63.200 0.065 0.000 0.887 127 S HN 0.617 nan 8.310 nan 0.000 0.516 128 A N 2.198 125.033 122.820 0.025 0.000 1.948 128 A HA -0.100 4.218 4.320 -0.004 0.000 0.220 128 A C 2.482 180.020 177.584 -0.078 0.000 1.177 128 A CA 2.347 54.378 52.037 -0.010 0.000 0.636 128 A CB -1.921 17.077 19.000 -0.003 0.000 0.815 128 A HN 1.218 nan 8.150 nan 0.000 0.449 129 T N -2.968 111.523 114.554 -0.105 0.000 2.857 129 T HA -0.147 4.201 4.350 -0.004 0.000 0.266 129 T C 1.694 175.989 174.700 -0.675 0.000 1.048 129 T CA 1.565 63.518 62.100 -0.245 0.000 1.139 129 T CB -0.451 68.343 68.868 -0.123 0.000 0.874 129 T HN 0.338 nan 8.240 nan 0.000 0.455 130 F N 1.929 121.439 119.950 -0.733 0.000 2.095 130 F HA 0.108 4.633 4.527 -0.003 0.000 0.298 130 F C 2.012 177.534 175.800 -0.462 0.000 1.104 130 F CA 1.291 58.736 58.000 -0.925 0.000 1.232 130 F CB -0.496 38.235 39.000 -0.447 0.000 0.987 130 F HN 0.130 nan 8.300 nan 0.000 0.475 131 L N -0.298 120.846 121.223 -0.131 0.000 2.127 131 L HA -0.164 4.173 4.340 -0.004 0.000 0.211 131 L C 2.641 179.463 176.870 -0.079 0.000 1.089 131 L CA 1.251 56.070 54.840 -0.036 0.000 0.757 131 L CB -1.465 40.606 42.059 0.020 0.000 0.899 131 L HN 0.334 nan 8.230 nan 0.000 0.434 132 G N -1.522 107.162 108.800 -0.193 0.000 2.598 132 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.215 132 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.215 132 G C 1.128 175.959 174.900 -0.115 0.000 1.131 132 G CA 0.021 45.044 45.100 -0.129 0.000 0.785 132 G HN 0.271 nan 8.290 nan 0.000 0.539 133 Y N -0.126 119.936 120.300 -0.396 0.000 2.509 133 Y HA 0.215 4.762 4.550 -0.004 0.000 0.293 133 Y C 0.379 175.768 175.900 -0.851 0.000 1.133 133 Y CA -0.975 56.696 58.100 -0.715 0.000 1.283 133 Y CB -0.414 37.359 38.460 -1.144 0.000 1.001 133 Y HN 0.131 nan 8.280 nan 0.000 0.555 134 F N 0.175 120.074 119.950 -0.085 0.000 2.359 134 F HA 0.367 4.892 4.527 -0.004 0.000 0.369 134 F C 1.092 176.844 175.800 -0.081 0.000 1.084 134 F CA -1.115 56.826 58.000 -0.098 0.000 1.096 134 F CB 1.065 39.976 39.000 -0.148 0.000 1.335 134 F HN -0.378 nan 8.300 nan 0.000 0.457 135 K N 0.478 120.896 120.400 0.031 0.000 2.147 135 K HA -0.111 4.207 4.320 -0.004 0.000 0.205 135 K C 1.727 178.331 176.600 0.007 0.000 1.049 135 K CA 1.305 57.593 56.287 0.002 0.000 0.936 135 K CB -0.391 32.098 32.500 -0.019 0.000 0.722 135 K HN 0.536 nan 8.250 nan 0.000 0.446 136 S N -0.890 114.820 115.700 0.017 0.000 2.572 136 S HA 0.358 4.826 4.470 -0.004 0.000 0.228 136 S C 0.500 175.090 174.600 -0.018 0.000 0.963 136 S CA 0.058 58.254 58.200 -0.007 0.000 0.939 136 S CB -0.004 63.186 63.200 -0.017 0.000 0.804 136 S HN 0.365 nan 8.310 nan 0.000 0.480 137 G N 1.638 110.441 108.800 0.005 0.000 3.039 137 G HA2 0.073 4.030 3.960 -0.004 0.000 0.686 137 G HA3 0.073 4.030 3.960 -0.004 0.000 0.686 137 G C -0.671 174.169 174.900 -0.101 0.000 1.066 137 G CA -0.593 44.485 45.100 -0.038 0.000 0.774 137 G HN 1.176 nan 8.290 nan 0.000 0.591 138 L N 0.421 121.534 121.223 -0.184 0.000 2.452 138 L HA 0.936 5.274 4.340 -0.004 0.000 0.267 138 L C 0.244 176.899 176.870 -0.359 0.000 1.188 138 L CA -0.720 53.895 54.840 -0.375 0.000 0.821 138 L CB 0.787 42.465 42.059 -0.636 0.000 1.102 138 L HN 1.101 nan 8.230 nan 0.000 0.470 139 K N 1.396 121.595 120.400 -0.334 0.000 2.435 139 K HA 0.574 4.892 4.320 -0.004 0.000 0.251 139 K C -1.662 174.850 176.600 -0.147 0.000 0.954 139 K CA -0.604 55.493 56.287 -0.317 0.000 0.820 139 K CB 1.124 33.500 32.500 -0.206 0.000 1.292 139 K HN 0.630 nan 8.250 nan 0.000 0.436 140 Y N 1.255 121.538 120.300 -0.030 0.000 2.387 140 Y HA 0.432 4.980 4.550 -0.003 0.000 0.336 140 Y C -0.120 175.785 175.900 0.008 0.000 1.067 140 Y CA -1.135 56.986 58.100 0.035 0.000 1.114 140 Y CB 2.159 40.687 38.460 0.113 0.000 1.208 140 Y HN 0.608 nan 8.280 nan 0.000 0.458 141 K N 1.775 122.288 120.400 0.188 0.000 2.426 141 K HA 0.505 4.823 4.320 -0.004 0.000 0.251 141 K C -1.360 175.398 176.600 0.263 0.000 0.941 141 K CA -1.343 55.023 56.287 0.133 0.000 0.808 141 K CB 2.041 34.515 32.500 -0.042 0.000 1.265 141 K HN 0.295 nan 8.250 nan 0.000 0.432 142 K N 1.084 121.632 120.400 0.246 0.000 2.295 142 K HA 0.446 4.764 4.320 -0.004 0.000 0.270 142 K C 0.624 177.441 176.600 0.361 0.000 1.011 142 K CA 0.738 57.180 56.287 0.258 0.000 0.953 142 K CB 0.885 33.483 32.500 0.163 0.000 0.956 142 K HN 1.007 nan 8.250 nan 0.000 0.477 143 G N -0.592 108.365 108.800 0.260 0.000 2.396 143 G HA2 0.292 4.250 3.960 -0.004 0.000 0.254 143 G HA3 0.292 4.250 3.960 -0.004 0.000 0.254 143 G C -0.253 174.576 174.900 -0.118 0.000 1.248 143 G CA -0.049 45.098 45.100 0.079 0.000 1.033 143 G HN 1.010 nan 8.290 nan 0.000 0.502 144 G N -2.641 105.843 108.800 -0.526 0.000 2.356 144 G HA2 0.561 4.519 3.960 -0.004 0.000 0.288 144 G HA3 0.561 4.519 3.960 -0.004 0.000 0.288 144 G C -0.565 174.086 174.900 -0.416 0.000 1.302 144 G CA 0.614 45.297 45.100 -0.695 0.000 0.887 144 G HN 2.135 nan 8.290 nan 0.000 0.521 145 V N 0.667 120.408 119.914 -0.287 0.000 2.732 145 V HA 0.667 4.785 4.120 -0.004 0.000 0.297 145 V C 1.156 177.171 176.094 -0.133 0.000 1.060 145 V CA 0.568 62.761 62.300 -0.178 0.000 1.038 145 V CB 0.943 32.686 31.823 -0.132 0.000 1.003 145 V HN 2.208 nan 8.190 nan 0.000 0.481 146 A N 4.677 127.433 122.820 -0.107 0.000 2.386 146 A HA 0.461 4.778 4.320 -0.004 0.000 0.248 146 A C 0.648 178.165 177.584 -0.112 0.000 1.082 146 A CA 0.539 52.524 52.037 -0.086 0.000 0.789 146 A CB 0.269 19.234 19.000 -0.058 0.000 1.025 146 A HN 1.330 nan 8.150 nan 0.000 0.490 147 S N 0.481 116.119 115.700 -0.104 0.000 2.558 147 S HA 0.239 4.707 4.470 -0.004 0.000 0.291 147 S C 1.471 175.961 174.600 -0.184 0.000 1.306 147 S CA 0.226 58.330 58.200 -0.161 0.000 1.056 147 S CB 0.413 63.572 63.200 -0.069 0.000 0.836 147 S HN 1.211 nan 8.310 nan 0.000 0.504 148 G N 3.788 112.344 108.800 -0.407 0.000 2.712 148 G HA2 0.103 4.061 3.960 -0.004 0.000 0.212 148 G HA3 0.103 4.061 3.960 -0.004 0.000 0.212 148 G C 0.335 175.247 174.900 0.020 0.000 1.142 148 G CA -0.360 44.510 45.100 -0.383 0.000 0.789 148 G HN 0.679 nan 8.290 nan 0.000 0.535 149 F N 0.683 120.644 119.950 0.018 0.000 2.518 149 F HA 0.224 4.749 4.527 -0.003 0.000 0.359 149 F C 0.994 176.869 175.800 0.125 0.000 1.118 149 F CA -0.576 57.520 58.000 0.160 0.000 1.287 149 F CB 0.903 39.975 39.000 0.121 0.000 1.132 149 F HN -0.129 nan 8.300 nan 0.000 0.587 150 K N 2.639 123.252 120.400 0.354 0.000 2.201 150 K HA 0.135 4.453 4.320 -0.004 0.000 0.278 150 K C -0.822 175.877 176.600 0.164 0.000 1.027 150 K CA -0.660 55.750 56.287 0.204 0.000 0.909 150 K CB 0.592 33.175 32.500 0.138 0.000 1.062 150 K HN 0.519 nan 8.250 nan 0.000 0.465 151 H N 3.223 122.321 119.070 0.046 0.000 2.690 151 H HA 0.346 4.899 4.556 -0.004 0.000 0.314 151 H C -0.932 174.387 175.328 -0.016 0.000 1.069 151 H CA -0.362 55.686 56.048 0.001 0.000 1.436 151 H CB 0.596 30.366 29.762 0.013 0.000 1.462 151 H HN 0.334 nan 8.280 nan 0.000 0.511 152 V N 2.056 121.674 119.914 -0.493 0.000 2.962 152 V HA 0.507 4.625 4.120 -0.004 0.000 0.313 152 V C -0.509 175.300 176.094 -0.474 0.000 1.099 152 V CA -1.050 61.015 62.300 -0.392 0.000 0.971 152 V CB 2.337 34.042 31.823 -0.195 0.000 1.028 152 V HN 0.806 nan 8.190 nan 0.000 0.430 153 E N 1.719 121.743 120.200 -0.295 0.000 2.063 153 E HA 0.325 4.673 4.350 -0.004 0.000 0.265 153 E C -0.532 175.996 176.600 -0.120 0.000 0.919 153 E CA -0.487 55.796 56.400 -0.194 0.000 0.756 153 E CB 1.489 31.106 29.700 -0.140 0.000 1.120 153 E HN 0.792 nan 8.360 nan 0.000 0.414 154 T N 3.280 117.772 114.554 -0.104 0.000 2.902 154 T HA -0.012 4.335 4.350 -0.004 0.000 0.301 154 T C 0.241 174.908 174.700 -0.055 0.000 1.012 154 T CA 0.257 62.312 62.100 -0.075 0.000 1.151 154 T CB 0.266 69.095 68.868 -0.065 0.000 0.946 154 T HN 0.306 nan 8.240 nan 0.000 0.542 155 Q N 2.314 122.086 119.800 -0.048 0.000 2.360 155 Q HA 0.272 4.610 4.340 -0.004 0.000 0.254 155 Q C -0.128 175.854 176.000 -0.031 0.000 0.975 155 Q CA -0.285 55.496 55.803 -0.036 0.000 0.912 155 Q CB 1.092 29.811 28.738 -0.033 0.000 1.212 155 Q HN 0.593 nan 8.270 nan 0.000 0.452 156 E N 3.088 123.272 120.200 -0.026 0.000 2.052 156 E HA 0.058 4.406 4.350 -0.004 0.000 0.283 156 E C -0.767 175.821 176.600 -0.019 0.000 1.071 156 E CA -0.274 56.113 56.400 -0.022 0.000 0.851 156 E CB 0.426 30.114 29.700 -0.020 0.000 1.066 156 E HN 0.290 nan 8.360 nan 0.000 0.396 157 K N 4.142 124.531 120.400 -0.019 0.000 2.319 157 K HA 0.200 4.518 4.320 -0.004 0.000 0.237 157 K C -0.467 176.125 176.600 -0.014 0.000 1.113 157 K CA -0.403 55.874 56.287 -0.016 0.000 1.072 157 K CB 0.190 32.680 32.500 -0.016 0.000 1.734 157 K HN 0.210 nan 8.250 nan 0.000 0.429 158 N N 2.855 121.548 118.700 -0.013 0.000 2.725 158 N HA 0.159 4.897 4.740 -0.004 0.000 0.248 158 N C -2.583 172.921 175.510 -0.010 0.000 1.402 158 N CA -1.448 51.595 53.050 -0.011 0.000 0.766 158 N CB 0.821 39.300 38.487 -0.012 0.000 1.223 158 N HN 0.262 nan 8.380 nan 0.000 0.515 159 P HA 0.261 nan 4.420 nan 0.000 0.275 159 P C -0.223 177.073 177.300 -0.007 0.000 1.227 159 P CA -0.295 62.800 63.100 -0.008 0.000 0.781 159 P CB 1.376 33.071 31.700 -0.008 0.000 0.906 160 L N 3.911 125.130 121.223 -0.007 0.000 2.395 160 L HA 0.327 4.665 4.340 -0.004 0.000 0.269 160 L C -1.396 175.471 176.870 -0.006 0.000 1.133 160 L CA -1.921 52.916 54.840 -0.006 0.000 0.812 160 L CB -0.113 41.942 42.059 -0.006 0.000 1.125 160 L HN 0.375 nan 8.230 nan 0.000 0.452 161 P HA 0.113 nan 4.420 nan 0.000 0.271 161 P C -0.582 176.715 177.300 -0.004 0.000 1.216 161 P CA -0.435 62.662 63.100 -0.005 0.000 0.776 161 P CB 1.094 32.791 31.700 -0.005 0.000 0.881 162 S N 1.650 117.347 115.700 -0.004 0.000 2.645 162 S HA 0.180 4.648 4.470 -0.004 0.000 0.266 162 S C 1.251 175.848 174.600 -0.004 0.000 1.258 162 S CA -0.570 57.628 58.200 -0.004 0.000 0.990 162 S CB 0.995 64.193 63.200 -0.004 0.000 0.967 162 S HN 0.352 nan 8.310 nan 0.000 0.556 163 K N 0.837 121.235 120.400 -0.003 0.000 2.077 163 K HA -0.226 4.091 4.320 -0.004 0.000 0.213 163 K C 2.027 178.625 176.600 -0.003 0.000 1.051 163 K CA 2.318 58.604 56.287 -0.003 0.000 0.929 163 K CB -0.364 32.135 32.500 -0.003 0.000 0.715 163 K HN 0.660 nan 8.250 nan 0.000 0.451 164 E N -0.160 120.038 120.200 -0.003 0.000 2.106 164 E HA -0.092 4.256 4.350 -0.004 0.000 0.192 164 E C 2.033 178.631 176.600 -0.003 0.000 0.984 164 E CA 1.321 57.719 56.400 -0.003 0.000 0.806 164 E CB -0.169 29.529 29.700 -0.003 0.000 0.750 164 E HN 0.199 nan 8.360 nan 0.000 0.458 165 T N 0.514 115.066 114.554 -0.004 0.000 2.821 165 T HA -0.051 4.296 4.350 -0.004 0.000 0.267 165 T C 1.849 176.547 174.700 -0.004 0.000 1.046 165 T CA 0.799 62.897 62.100 -0.004 0.000 1.139 165 T CB -0.178 68.687 68.868 -0.004 0.000 0.871 165 T HN 0.082 nan 8.240 nan 0.000 0.454 166 I N 0.842 121.410 120.570 -0.004 0.000 2.252 166 I HA -0.139 4.029 4.170 -0.004 0.000 0.245 166 I C 2.532 178.648 176.117 -0.003 0.000 1.102 166 I CA 1.323 62.621 61.300 -0.003 0.000 1.385 166 I CB -0.302 37.696 38.000 -0.003 0.000 1.064 166 I HN 0.301 nan 8.210 nan 0.000 0.414 167 E N 0.327 120.525 120.200 -0.003 0.000 2.110 167 E HA -0.280 4.068 4.350 -0.004 0.000 0.193 167 E C 2.204 178.802 176.600 -0.003 0.000 0.988 167 E CA 1.072 57.470 56.400 -0.003 0.000 0.804 167 E CB -0.095 29.604 29.700 -0.003 0.000 0.745 167 E HN 0.525 nan 8.360 nan 0.000 0.458 168 Q N 0.485 120.284 119.800 -0.003 0.000 2.084 168 Q HA -0.207 4.131 4.340 -0.004 0.000 0.202 168 Q C 1.958 177.956 176.000 -0.003 0.000 0.978 168 Q CA 1.315 57.116 55.803 -0.003 0.000 0.844 168 Q CB 0.017 28.753 28.738 -0.003 0.000 0.898 168 Q HN 0.274 nan 8.270 nan 0.000 0.426 169 E N 0.297 120.495 120.200 -0.003 0.000 2.150 169 E HA -0.138 4.209 4.350 -0.004 0.000 0.193 169 E C 1.807 178.405 176.600 -0.003 0.000 0.985 169 E CA 0.733 57.132 56.400 -0.003 0.000 0.814 169 E CB 0.197 29.895 29.700 -0.003 0.000 0.752 169 E HN 0.181 nan 8.360 nan 0.000 0.466 170 K N 0.550 120.948 120.400 -0.003 0.000 2.063 170 K HA -0.146 4.172 4.320 -0.004 0.000 0.208 170 K C 1.009 177.607 176.600 -0.003 0.000 1.048 170 K CA 1.031 57.317 56.287 -0.003 0.000 0.928 170 K CB -0.066 32.432 32.500 -0.003 0.000 0.713 170 K HN 0.189 nan 8.250 nan 0.000 0.442 171 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 171 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 171 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 171 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 171 Q HN 0.000 nan 8.270 nan 0.000 0.481