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 1oio_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSQGSYS STHAMDNLPF VYNTGYNIGY QNANVWRISG DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGNYVSTQGL SVHVRPVILK RNSSAQYSVQ KTSIGSIRMR DATA SEQUENCE PYNGSSAGSV QTTVNFSLNP FTLNDTVT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.326 177.584 -0.431 0.000 1.274 1 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 V N 0.759 120.379 119.914 -0.489 0.000 2.971 2 V HA 0.919 5.039 4.120 -0.000 0.000 0.309 2 V C -0.684 175.296 176.094 -0.189 0.000 1.130 2 V CA 0.485 62.441 62.300 -0.573 0.000 0.964 2 V CB 2.344 33.453 31.823 -1.189 0.000 1.029 2 V HN 2.280 nan 8.190 nan 0.000 0.427 3 S N 4.952 120.638 115.700 -0.022 0.000 2.579 3 S HA 0.699 5.169 4.470 -0.000 0.000 0.272 3 S C -1.251 173.510 174.600 0.269 0.000 1.141 3 S CA -0.573 57.690 58.200 0.105 0.000 0.843 3 S CB 1.731 64.953 63.200 0.036 0.000 1.122 3 S HN 1.136 nan 8.310 nan 0.000 0.468 4 F N 2.725 122.727 119.950 0.086 0.000 2.410 4 F HA 0.637 5.164 4.527 0.001 0.000 0.349 4 F C 0.575 176.304 175.800 -0.119 0.000 1.117 4 F CA -1.321 56.647 58.000 -0.053 0.000 1.104 4 F CB 0.860 39.838 39.000 -0.036 0.000 1.122 4 F HN 0.685 nan 8.300 nan 0.000 0.483 5 I N 2.924 122.978 120.570 -0.860 0.000 4.160 5 I HA 0.528 4.698 4.170 -0.000 0.000 0.325 5 I C 0.627 176.253 176.117 -0.819 0.000 1.455 5 I CA -0.212 60.692 61.300 -0.661 0.000 1.142 5 I CB 0.005 37.822 38.000 -0.305 0.000 1.262 5 I HN 0.573 nan 8.210 nan 0.000 0.483 6 G N 1.030 108.959 108.800 -1.452 0.000 2.782 6 G HA2 0.637 4.597 3.960 -0.000 0.000 0.201 6 G HA3 0.637 4.597 3.960 -0.000 0.000 0.201 6 G C -0.805 173.745 174.900 -0.582 0.000 1.374 6 G CA -0.506 44.095 45.100 -0.832 0.000 1.039 6 G HN 0.213 nan 8.290 nan 0.000 0.576 7 S N -1.386 114.216 115.700 -0.163 0.000 2.503 7 S HA 0.452 4.922 4.470 -0.000 0.000 0.301 7 S C 0.956 175.615 174.600 0.098 0.000 1.087 7 S CA -0.550 57.651 58.200 0.003 0.000 1.042 7 S CB 1.931 65.105 63.200 -0.043 0.000 1.043 7 S HN 0.494 nan 8.310 nan 0.000 0.489 8 T N 1.586 116.195 114.554 0.092 0.000 2.812 8 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 8 T C 0.262 174.854 174.700 -0.179 0.000 1.042 8 T CA 1.081 63.158 62.100 -0.039 0.000 1.140 8 T CB -0.018 68.821 68.868 -0.048 0.000 0.870 8 T HN 0.454 nan 8.240 nan 0.000 0.445 9 E N 2.556 122.656 120.200 -0.168 0.000 2.158 9 E HA 0.470 4.820 4.350 -0.000 0.000 0.271 9 E C -1.068 175.358 176.600 -0.289 0.000 0.911 9 E CA -0.410 55.857 56.400 -0.223 0.000 0.767 9 E CB 1.371 30.997 29.700 -0.124 0.000 1.120 9 E HN 0.370 nan 8.360 nan 0.000 0.405 10 N N 1.597 120.034 118.700 -0.438 0.000 2.295 10 N HA 0.274 5.014 4.740 -0.000 0.000 0.293 10 N C -1.355 174.027 175.510 -0.212 0.000 1.040 10 N CA -0.726 52.014 53.050 -0.517 0.000 0.840 10 N CB 1.644 39.401 38.487 -1.218 0.000 1.468 10 N HN 0.152 nan 8.380 nan 0.000 0.478 11 D N 0.733 121.114 120.400 -0.031 0.000 2.255 11 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 11 D C -0.384 176.076 176.300 0.268 0.000 1.078 11 D CA -0.154 53.919 54.000 0.121 0.000 0.896 11 D CB 1.720 42.598 40.800 0.130 0.000 1.194 11 D HN 0.081 nan 8.370 nan 0.000 0.429 12 V N 1.561 121.636 119.914 0.268 0.000 2.347 12 V HA 0.664 4.784 4.120 -0.000 0.000 0.280 12 V C 0.706 176.964 176.094 0.273 0.000 1.021 12 V CA -0.277 62.210 62.300 0.313 0.000 0.847 12 V CB 0.682 32.671 31.823 0.276 0.000 0.990 12 V HN 0.862 nan 8.190 nan 0.000 0.444 13 G N 6.711 115.673 108.800 0.270 0.000 2.758 13 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 13 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 13 G C -2.738 172.308 174.900 0.242 0.000 1.389 13 G CA -0.741 44.509 45.100 0.251 0.000 0.845 13 G HN 0.670 nan 8.290 nan 0.000 0.572 14 P HA 0.372 nan 4.420 nan 0.000 0.271 14 P C 0.271 177.683 177.300 0.186 0.000 1.216 14 P CA 0.079 63.286 63.100 0.177 0.000 0.776 14 P CB 1.439 33.220 31.700 0.135 0.000 0.881 15 S N 2.673 118.458 115.700 0.142 0.000 2.515 15 S HA -0.027 4.443 4.470 -0.000 0.000 0.285 15 S C 0.582 175.253 174.600 0.117 0.000 1.265 15 S CA 0.229 58.506 58.200 0.127 0.000 1.079 15 S CB -0.802 62.453 63.200 0.092 0.000 0.877 15 S HN 0.462 nan 8.310 nan 0.000 0.493 16 Q N 1.284 121.169 119.800 0.141 0.000 2.453 16 Q HA -0.172 4.168 4.340 -0.000 0.000 0.294 16 Q C 0.470 176.533 176.000 0.106 0.000 1.295 16 Q CA 0.562 56.441 55.803 0.126 0.000 0.853 16 Q CB -2.263 26.521 28.738 0.076 0.000 1.193 16 Q HN 0.832 nan 8.270 nan 0.000 0.461 17 G N 0.021 108.901 108.800 0.135 0.000 2.539 17 G HA2 0.420 4.380 3.960 -0.000 0.000 0.258 17 G HA3 0.420 4.380 3.960 -0.000 0.000 0.258 17 G C -0.290 174.518 174.900 -0.154 0.000 1.202 17 G CA -0.212 44.847 45.100 -0.068 0.000 0.851 17 G HN 0.115 nan 8.290 nan 0.000 0.556 18 S N -0.344 115.133 115.700 -0.373 0.000 2.482 18 S HA 0.598 5.068 4.470 -0.000 0.000 0.303 18 S C -1.447 172.855 174.600 -0.498 0.000 1.091 18 S CA -0.248 57.816 58.200 -0.227 0.000 1.057 18 S CB 1.107 64.267 63.200 -0.067 0.000 1.031 18 S HN 0.461 nan 8.310 nan 0.000 0.485 19 Y N 0.563 120.940 120.300 0.128 0.000 2.391 19 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 19 Y C 0.350 176.423 175.900 0.288 0.000 0.965 19 Y CA -0.736 57.464 58.100 0.166 0.000 1.067 19 Y CB 1.837 40.386 38.460 0.148 0.000 1.199 19 Y HN 0.466 nan 8.280 nan 0.000 0.450 20 S N 1.522 117.412 115.700 0.316 0.000 2.537 20 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 20 S C -0.772 173.861 174.600 0.055 0.000 1.092 20 S CA -0.692 57.644 58.200 0.226 0.000 1.048 20 S CB 1.860 65.124 63.200 0.106 0.000 1.053 20 S HN 0.577 nan 8.310 nan 0.000 0.501 21 S N 0.626 116.293 115.700 -0.054 0.000 2.588 21 S HA 0.733 5.202 4.470 -0.000 0.000 0.269 21 S C -1.565 172.956 174.600 -0.132 0.000 1.157 21 S CA -0.501 57.539 58.200 -0.268 0.000 0.824 21 S CB 1.708 64.349 63.200 -0.930 0.000 1.126 21 S HN 0.614 nan 8.310 nan 0.000 0.464 22 T N 2.478 116.936 114.554 -0.159 0.000 2.881 22 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 22 T C -1.438 173.054 174.700 -0.347 0.000 1.000 22 T CA -0.488 61.488 62.100 -0.207 0.000 0.978 22 T CB 1.016 69.805 68.868 -0.132 0.000 0.997 22 T HN 0.823 nan 8.240 nan 0.000 0.443 23 H N -0.145 118.625 119.070 -0.500 0.000 3.037 23 H HA 0.801 5.357 4.556 -0.000 0.000 0.355 23 H C -0.718 174.420 175.328 -0.318 0.000 1.263 23 H CA -1.183 54.474 56.048 -0.652 0.000 1.129 23 H CB 0.664 29.475 29.762 -1.585 0.000 1.861 23 H HN 0.744 nan 8.280 nan 0.000 0.546 24 A N 2.633 125.374 122.820 -0.131 0.000 2.407 24 A HA 0.226 4.546 4.320 -0.000 0.000 0.248 24 A C 1.443 179.050 177.584 0.040 0.000 1.082 24 A CA -0.233 51.760 52.037 -0.073 0.000 0.785 24 A CB 0.120 19.119 19.000 -0.001 0.000 1.020 24 A HN 1.048 nan 8.150 nan 0.000 0.489 25 M N 0.750 120.342 119.600 -0.013 0.000 2.213 25 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 25 M C 0.338 176.705 176.300 0.112 0.000 1.062 25 M CA 1.896 57.239 55.300 0.072 0.000 1.105 25 M CB -0.170 32.445 32.600 0.026 0.000 1.385 25 M HN 0.778 nan 8.290 nan 0.000 0.417 26 D N 0.216 120.661 120.400 0.076 0.000 2.363 26 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 26 D C 0.354 176.708 176.300 0.091 0.000 1.020 26 D CA 0.519 54.561 54.000 0.071 0.000 0.892 26 D CB -0.534 40.293 40.800 0.046 0.000 0.900 26 D HN 0.568 nan 8.370 nan 0.000 0.531 27 N N 1.025 119.805 118.700 0.133 0.000 3.229 27 N HA 0.175 4.914 4.740 -0.000 0.000 0.275 27 N C -1.021 174.587 175.510 0.164 0.000 1.225 27 N CA -0.096 53.048 53.050 0.157 0.000 1.119 27 N CB 0.090 38.695 38.487 0.197 0.000 1.392 27 N HN -0.023 nan 8.380 nan 0.000 0.520 28 L N 2.155 123.443 121.223 0.109 0.000 2.388 28 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 28 L C -1.896 175.003 176.870 0.048 0.000 0.998 28 L CA -1.809 53.076 54.840 0.075 0.000 0.817 28 L CB 2.058 44.153 42.059 0.060 0.000 1.338 28 L HN 0.328 nan 8.230 nan 0.000 0.414 29 P HA 0.152 nan 4.420 nan 0.000 0.271 29 P C -1.296 176.036 177.300 0.055 0.000 1.218 29 P CA -0.107 63.004 63.100 0.018 0.000 0.780 29 P CB 0.856 32.545 31.700 -0.019 0.000 0.901 30 F N 2.775 122.650 119.950 -0.125 0.000 2.426 30 F HA 0.329 4.856 4.527 -0.001 0.000 0.348 30 F C -0.631 175.163 175.800 -0.011 0.000 1.124 30 F CA -0.892 57.033 58.000 -0.125 0.000 1.008 30 F CB 1.299 40.071 39.000 -0.380 0.000 1.139 30 F HN 0.026 nan 8.300 nan 0.000 0.452 31 V N 7.145 126.643 119.914 -0.693 0.000 2.383 31 V HA 0.135 4.255 4.120 -0.000 0.000 0.275 31 V C -0.420 175.329 176.094 -0.575 0.000 1.036 31 V CA -0.730 61.313 62.300 -0.428 0.000 0.889 31 V CB 0.275 31.956 31.823 -0.236 0.000 0.985 31 V HN 0.531 nan 8.190 nan 0.000 0.459 32 Y N 3.225 123.290 120.300 -0.390 0.000 2.511 32 Y HA 0.098 4.647 4.550 -0.001 0.000 0.332 32 Y C 1.085 176.855 175.900 -0.217 0.000 1.177 32 Y CA -0.303 57.670 58.100 -0.212 0.000 1.422 32 Y CB 0.245 38.642 38.460 -0.106 0.000 1.271 32 Y HN 0.686 nan 8.280 nan 0.000 0.550 33 N N 1.770 120.409 118.700 -0.102 0.000 2.807 33 N HA 0.010 4.750 4.740 -0.000 0.000 0.259 33 N C 0.247 175.705 175.510 -0.087 0.000 1.149 33 N CA 0.052 53.031 53.050 -0.118 0.000 1.042 33 N CB -0.030 38.391 38.487 -0.112 0.000 1.367 33 N HN 0.683 nan 8.380 nan 0.000 0.516 34 T N -0.650 113.832 114.554 -0.119 0.000 3.092 34 T HA 0.355 4.705 4.350 -0.000 0.000 0.258 34 T C 1.162 175.751 174.700 -0.184 0.000 1.031 34 T CA 0.064 62.088 62.100 -0.127 0.000 0.925 34 T CB -0.217 68.485 68.868 -0.278 0.000 1.036 34 T HN 0.418 nan 8.240 nan 0.000 0.544 35 G N 2.158 110.792 108.800 -0.278 0.000 2.611 35 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.301 35 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.301 35 G C 0.227 174.789 174.900 -0.564 0.000 1.233 35 G CA 0.650 45.458 45.100 -0.486 0.000 0.993 35 G HN 0.595 nan 8.290 nan 0.000 0.553 36 Y N 1.705 121.735 120.300 -0.450 0.000 2.555 36 Y HA 0.223 4.772 4.550 -0.001 0.000 0.259 36 Y C 2.451 178.033 175.900 -0.530 0.000 1.179 36 Y CA -0.013 57.638 58.100 -0.750 0.000 1.230 36 Y CB 0.313 38.078 38.460 -1.157 0.000 1.146 36 Y HN 0.294 nan 8.280 nan 0.000 0.526 37 N N 1.104 119.712 118.700 -0.154 0.000 2.223 37 N HA -0.082 4.657 4.740 -0.000 0.000 0.185 37 N C 0.503 176.032 175.510 0.031 0.000 1.016 37 N CA 1.162 54.194 53.050 -0.030 0.000 0.863 37 N CB 0.105 38.624 38.487 0.053 0.000 0.983 37 N HN 0.354 nan 8.380 nan 0.000 0.429 38 I N 1.340 121.903 120.570 -0.011 0.000 2.206 38 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 38 I C 0.732 176.921 176.117 0.120 0.000 1.156 38 I CA -0.511 60.818 61.300 0.049 0.000 1.356 38 I CB 0.315 38.261 38.000 -0.091 0.000 1.494 38 I HN -0.070 nan 8.210 nan 0.000 0.601 39 G N 3.241 112.140 108.800 0.166 0.000 2.749 39 G HA2 0.532 4.491 3.960 -0.000 0.000 0.300 39 G HA3 0.532 4.491 3.960 -0.000 0.000 0.300 39 G C -2.306 172.843 174.900 0.415 0.000 1.352 39 G CA -0.444 44.827 45.100 0.286 0.000 0.789 39 G HN 0.165 nan 8.290 nan 0.000 0.509 40 Y N -0.080 120.442 120.300 0.370 0.000 2.504 40 Y HA 0.728 5.278 4.550 -0.000 0.000 0.344 40 Y C -0.775 175.256 175.900 0.217 0.000 1.023 40 Y CA -0.741 57.541 58.100 0.303 0.000 1.020 40 Y CB 2.340 41.006 38.460 0.344 0.000 1.282 40 Y HN 0.761 nan 8.280 nan 0.000 0.454 41 Q N 5.046 124.373 119.800 -0.788 0.000 2.353 41 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 41 Q C -2.373 173.214 176.000 -0.688 0.000 1.029 41 Q CA -0.854 54.567 55.803 -0.637 0.000 0.848 41 Q CB 2.115 30.408 28.738 -0.742 0.000 1.390 41 Q HN 0.753 nan 8.270 nan 0.000 0.401 42 N N 1.719 120.212 118.700 -0.345 0.000 2.578 42 N HA 0.321 5.061 4.740 -0.000 0.000 0.282 42 N C -0.858 174.596 175.510 -0.093 0.000 1.119 42 N CA 0.395 53.330 53.050 -0.191 0.000 0.948 42 N CB 2.002 40.470 38.487 -0.032 0.000 1.546 42 N HN 0.694 nan 8.380 nan 0.000 0.525 43 A N 2.757 125.516 122.820 -0.102 0.000 2.168 43 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 43 A C 0.153 177.738 177.584 0.001 0.000 1.152 43 A CA 0.659 52.660 52.037 -0.060 0.000 0.716 43 A CB -0.104 18.851 19.000 -0.075 0.000 0.794 43 A HN 0.616 nan 8.150 nan 0.000 0.465 44 N N 0.105 118.793 118.700 -0.020 0.000 2.746 44 N HA 0.336 5.076 4.740 -0.000 0.000 0.250 44 N C -0.019 175.427 175.510 -0.107 0.000 1.146 44 N CA -0.056 52.981 53.050 -0.022 0.000 0.828 44 N CB 1.867 40.330 38.487 -0.041 0.000 1.158 44 N HN 0.018 nan 8.380 nan 0.000 0.519 45 V N -0.736 119.116 119.914 -0.103 0.000 3.212 45 V HA 0.317 4.437 4.120 -0.000 0.000 0.244 45 V C 0.113 175.827 176.094 -0.632 0.000 1.151 45 V CA 0.543 62.578 62.300 -0.441 0.000 1.119 45 V CB 0.581 32.099 31.823 -0.510 0.000 0.838 45 V HN 0.541 nan 8.190 nan 0.000 0.470 46 W N 0.474 121.814 121.300 0.067 0.000 2.915 46 W HA 0.590 5.250 4.660 0.000 0.000 0.337 46 W C -0.245 176.287 176.519 0.020 0.000 1.102 46 W CA -0.877 56.505 57.345 0.061 0.000 1.224 46 W CB 1.956 31.484 29.460 0.114 0.000 1.416 46 W HN -0.034 nan 8.180 nan 0.000 0.503 47 R N 3.517 124.124 120.500 0.178 0.000 2.346 47 R HA 0.649 4.989 4.340 -0.000 0.000 0.311 47 R C -0.555 175.749 176.300 0.008 0.000 0.983 47 R CA -0.194 55.956 56.100 0.084 0.000 0.880 47 R CB 0.863 31.178 30.300 0.025 0.000 1.100 47 R HN 0.575 nan 8.270 nan 0.000 0.453 48 I N 0.464 121.026 120.570 -0.015 0.000 2.828 48 I HA 0.728 4.898 4.170 -0.000 0.000 0.302 48 I C -0.907 175.121 176.117 -0.147 0.000 1.101 48 I CA -0.816 60.388 61.300 -0.161 0.000 1.031 48 I CB 2.532 40.434 38.000 -0.164 0.000 1.231 48 I HN 0.820 nan 8.210 nan 0.000 0.427 49 S N 1.407 117.003 115.700 -0.174 0.000 2.661 49 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 49 S C 0.207 174.730 174.600 -0.129 0.000 1.162 49 S CA -0.347 57.752 58.200 -0.168 0.000 0.817 49 S CB 0.670 63.814 63.200 -0.095 0.000 1.141 49 S HN 2.209 nan 8.310 nan 0.000 0.477 50 G N 0.021 108.745 108.800 -0.126 0.000 2.395 50 G HA2 0.271 4.231 3.960 -0.000 0.000 0.292 50 G HA3 0.271 4.231 3.960 -0.000 0.000 0.292 50 G C 1.490 176.338 174.900 -0.087 0.000 0.953 50 G CA 1.023 46.075 45.100 -0.080 0.000 1.207 50 G HN 2.572 nan 8.290 nan 0.000 0.503 51 G N -1.129 107.582 108.800 -0.150 0.000 2.184 51 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 51 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 51 G C 0.529 175.295 174.900 -0.223 0.000 0.975 51 G CA 0.553 45.550 45.100 -0.173 0.000 0.642 51 G HN 1.725 nan 8.290 nan 0.000 0.536 52 F N 1.381 121.126 119.950 -0.341 0.000 2.572 52 F HA 0.434 4.961 4.527 -0.000 0.000 0.370 52 F C 0.988 176.466 175.800 -0.536 0.000 1.103 52 F CA 0.137 57.911 58.000 -0.377 0.000 1.286 52 F CB 0.422 39.231 39.000 -0.319 0.000 1.105 52 F HN 0.190 nan 8.300 nan 0.000 0.583 53 c N 6.531 124.512 118.600 -1.032 0.000 2.322 53 c HA 0.757 5.326 4.570 -0.000 0.000 0.324 53 c C -0.254 173.202 174.090 -1.056 0.000 1.284 53 c CA -1.024 54.619 56.329 -1.143 0.000 1.606 53 c CB 0.704 42.246 42.510 -1.614 0.000 2.251 53 c HN 0.691 nan 8.230 nan 0.000 0.502 54 V N 3.175 122.783 119.914 -0.510 0.000 2.932 54 V HA 0.945 5.064 4.120 -0.000 0.000 0.307 54 V C -0.009 176.198 176.094 0.187 0.000 1.147 54 V CA 0.386 62.651 62.300 -0.059 0.000 0.951 54 V CB 2.216 34.099 31.823 0.100 0.000 1.031 54 V HN 1.067 nan 8.190 nan 0.000 0.426 55 G N 4.253 113.147 108.800 0.156 0.000 3.211 55 G HA2 0.810 4.770 3.960 -0.000 0.000 0.262 55 G HA3 0.810 4.770 3.960 -0.000 0.000 0.262 55 G C -1.720 173.277 174.900 0.162 0.000 1.352 55 G CA -0.837 44.285 45.100 0.036 0.000 1.004 55 G HN 0.811 nan 8.290 nan 0.000 0.559 56 L N 0.255 121.616 121.223 0.230 0.000 2.422 56 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 56 L C -1.515 175.485 176.870 0.216 0.000 0.984 56 L CA -1.005 53.988 54.840 0.254 0.000 0.819 56 L CB 2.657 44.959 42.059 0.406 0.000 1.330 56 L HN 0.346 nan 8.230 nan 0.000 0.410 57 D N 1.308 121.834 120.400 0.210 0.000 2.342 57 D HA 0.657 5.296 4.640 -0.000 0.000 0.243 57 D C -0.296 176.292 176.300 0.480 0.000 1.019 57 D CA -0.198 53.976 54.000 0.289 0.000 0.864 57 D CB 2.738 43.677 40.800 0.231 0.000 1.315 57 D HN 0.656 nan 8.370 nan 0.000 0.468 58 G N 0.184 109.244 108.800 0.433 0.000 2.524 58 G HA2 0.578 4.538 3.960 -0.000 0.000 0.310 58 G HA3 0.578 4.538 3.960 -0.000 0.000 0.310 58 G C -1.084 173.873 174.900 0.095 0.000 1.279 58 G CA -0.652 44.641 45.100 0.321 0.000 0.974 58 G HN 0.298 nan 8.290 nan 0.000 0.484 59 K N 1.145 121.413 120.400 -0.221 0.000 2.482 59 K HA 0.596 4.915 4.320 -0.000 0.000 0.251 59 K C -1.397 174.977 176.600 -0.376 0.000 0.936 59 K CA -0.596 55.378 56.287 -0.522 0.000 0.791 59 K CB 2.522 34.202 32.500 -1.366 0.000 1.213 59 K HN 0.300 nan 8.250 nan 0.000 0.428 60 V N 3.920 123.626 119.914 -0.346 0.000 2.435 60 V HA 0.193 4.313 4.120 -0.000 0.000 0.290 60 V C -0.144 175.733 176.094 -0.361 0.000 1.030 60 V CA -0.493 61.544 62.300 -0.437 0.000 0.881 60 V CB 1.597 32.921 31.823 -0.832 0.000 0.983 60 V HN 0.879 nan 8.190 nan 0.000 0.445 61 D N 2.902 123.125 120.400 -0.295 0.000 2.360 61 D HA 0.186 4.826 4.640 -0.000 0.000 0.210 61 D C 0.683 176.899 176.300 -0.140 0.000 1.047 61 D CA 0.242 54.128 54.000 -0.191 0.000 0.854 61 D CB 0.484 41.197 40.800 -0.146 0.000 0.936 61 D HN 0.362 nan 8.370 nan 0.000 0.514 62 L N 1.753 122.857 121.223 -0.199 0.000 2.461 62 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 62 L C -2.050 174.864 176.870 0.073 0.000 1.197 62 L CA -1.431 53.364 54.840 -0.075 0.000 0.836 62 L CB -0.044 41.958 42.059 -0.095 0.000 1.105 62 L HN -0.317 nan 8.230 nan 0.000 0.477 63 P HA 0.060 nan 4.420 nan 0.000 0.271 63 P C -0.787 176.600 177.300 0.145 0.000 1.218 63 P CA -0.319 62.833 63.100 0.088 0.000 0.780 63 P CB 0.758 32.478 31.700 0.034 0.000 0.901 64 V N 3.910 123.866 119.914 0.070 0.000 2.408 64 V HA 0.054 4.174 4.120 -0.000 0.000 0.267 64 V C 1.369 177.419 176.094 -0.074 0.000 1.047 64 V CA 0.231 62.488 62.300 -0.070 0.000 0.937 64 V CB 0.877 32.631 31.823 -0.114 0.000 0.999 64 V HN 0.479 nan 8.190 nan 0.000 0.472 65 V N 2.032 121.886 119.914 -0.099 0.000 3.528 65 V HA 0.814 4.934 4.120 -0.000 0.000 0.294 65 V C 0.617 176.657 176.094 -0.090 0.000 1.404 65 V CA 0.688 62.945 62.300 -0.071 0.000 1.065 65 V CB -0.045 31.750 31.823 -0.046 0.000 0.904 65 V HN 0.957 nan 8.190 nan 0.000 0.435 66 G N -0.719 107.999 108.800 -0.137 0.000 2.342 66 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 66 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 66 G C -1.550 173.246 174.900 -0.174 0.000 1.313 66 G CA 0.154 45.177 45.100 -0.128 0.000 0.830 66 G HN 0.568 nan 8.290 nan 0.000 0.506 67 S N -1.392 114.224 115.700 -0.140 0.000 2.546 67 S HA 0.764 5.233 4.470 -0.000 0.000 0.274 67 S C -1.985 172.545 174.600 -0.117 0.000 1.121 67 S CA -0.502 57.607 58.200 -0.151 0.000 0.887 67 S CB 1.639 64.767 63.200 -0.119 0.000 1.094 67 S HN 1.508 nan 8.310 nan 0.000 0.474 68 L N 3.639 124.788 121.223 -0.123 0.000 2.528 68 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 68 L C -0.891 175.937 176.870 -0.070 0.000 0.961 68 L CA 0.206 54.995 54.840 -0.085 0.000 0.866 68 L CB 1.459 43.468 42.059 -0.084 0.000 1.248 68 L HN 0.830 nan 8.230 nan 0.000 0.404 69 D N 4.590 124.965 120.400 -0.041 0.000 2.701 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 69 D C 1.087 177.368 176.300 -0.031 0.000 1.155 69 D CA 1.636 55.623 54.000 -0.022 0.000 0.649 69 D CB -0.907 39.895 40.800 0.003 0.000 1.050 69 D HN 1.301 nan 8.370 nan 0.000 0.425 70 G N -0.163 108.607 108.800 -0.050 0.000 2.159 70 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 70 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 70 G C 0.151 174.997 174.900 -0.091 0.000 0.977 70 G CA 0.935 46.002 45.100 -0.055 0.000 0.652 70 G HN 0.778 nan 8.290 nan 0.000 0.531 71 Q N -0.258 119.461 119.800 -0.135 0.000 2.433 71 Q HA 0.778 5.118 4.340 -0.000 0.000 0.279 71 Q C -0.349 175.487 176.000 -0.274 0.000 1.105 71 Q CA -0.585 55.092 55.803 -0.210 0.000 0.815 71 Q CB 1.633 30.201 28.738 -0.285 0.000 1.403 71 Q HN 0.156 nan 8.270 nan 0.000 0.435 72 S N 1.180 116.648 115.700 -0.387 0.000 2.580 72 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 72 S C -0.004 174.205 174.600 -0.650 0.000 1.329 72 S CA -0.483 57.365 58.200 -0.588 0.000 1.036 72 S CB 0.243 62.857 63.200 -0.976 0.000 0.919 72 S HN 0.458 nan 8.310 nan 0.000 0.515 73 I N 2.908 123.170 120.570 -0.514 0.000 2.328 73 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 73 I C -0.944 174.944 176.117 -0.381 0.000 1.012 73 I CA -0.431 60.666 61.300 -0.338 0.000 1.195 73 I CB 0.539 38.425 38.000 -0.190 0.000 1.350 73 I HN 0.591 nan 8.210 nan 0.000 0.464 74 Y N 3.875 124.119 120.300 -0.093 0.000 2.320 74 Y HA 0.487 5.037 4.550 -0.000 0.000 0.324 74 Y C 1.113 176.977 175.900 -0.059 0.000 1.190 74 Y CA -0.544 57.510 58.100 -0.076 0.000 1.215 74 Y CB 1.367 39.779 38.460 -0.080 0.000 1.221 74 Y HN 0.541 nan 8.280 nan 0.000 0.486 75 G N 2.351 111.216 108.800 0.109 0.000 2.356 75 G HA2 0.458 4.418 3.960 -0.000 0.000 0.298 75 G HA3 0.458 4.418 3.960 -0.000 0.000 0.298 75 G C -0.035 174.883 174.900 0.029 0.000 1.145 75 G CA -0.406 44.718 45.100 0.040 0.000 0.850 75 G HN 0.769 nan 8.290 nan 0.000 0.487 76 L N 0.950 122.176 121.223 0.004 0.000 2.614 76 L HA 0.329 4.669 4.340 -0.000 0.000 0.185 76 L C 1.558 178.412 176.870 -0.027 0.000 1.098 76 L CA 0.624 55.453 54.840 -0.017 0.000 0.852 76 L CB 0.290 42.331 42.059 -0.030 0.000 1.213 76 L HN 0.698 nan 8.230 nan 0.000 0.491 77 T N -4.460 110.076 114.554 -0.030 0.000 2.804 77 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 77 T C 0.425 175.109 174.700 -0.027 0.000 1.099 77 T CA -0.545 61.541 62.100 -0.023 0.000 1.011 77 T CB 2.241 71.100 68.868 -0.015 0.000 1.291 77 T HN 0.090 nan 8.240 nan 0.000 0.523 78 E N 0.256 120.448 120.200 -0.013 0.000 2.204 78 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 78 E C 1.688 178.265 176.600 -0.038 0.000 0.990 78 E CA 1.622 58.014 56.400 -0.013 0.000 0.821 78 E CB 0.125 29.830 29.700 0.009 0.000 0.750 78 E HN 0.674 nan 8.360 nan 0.000 0.477 79 E N -0.611 119.546 120.200 -0.072 0.000 2.389 79 E HA 0.050 4.399 4.350 -0.000 0.000 0.199 79 E C 0.153 176.571 176.600 -0.304 0.000 0.978 79 E CA 0.127 56.408 56.400 -0.198 0.000 0.912 79 E CB 0.662 30.195 29.700 -0.278 0.000 0.907 79 E HN 0.026 nan 8.360 nan 0.000 0.494 80 V N 1.165 120.957 119.914 -0.202 0.000 2.540 80 V HA 0.680 4.800 4.120 -0.000 0.000 0.302 80 V C 0.336 176.388 176.094 -0.069 0.000 1.035 80 V CA -0.405 61.799 62.300 -0.160 0.000 0.873 80 V CB 1.645 33.402 31.823 -0.111 0.000 0.992 80 V HN 0.262 nan 8.190 nan 0.000 0.428 81 G N 2.853 111.621 108.800 -0.053 0.000 3.016 81 G HA2 0.810 4.770 3.960 -0.000 0.000 0.270 81 G HA3 0.810 4.770 3.960 -0.000 0.000 0.270 81 G C -1.789 173.123 174.900 0.020 0.000 1.352 81 G CA -0.677 44.413 45.100 -0.017 0.000 1.060 81 G HN 0.555 nan 8.290 nan 0.000 0.538 82 L N -0.820 120.430 121.223 0.044 0.000 2.513 82 L HA 0.564 4.904 4.340 -0.000 0.000 0.261 82 L C -1.080 175.829 176.870 0.063 0.000 0.945 82 L CA -0.470 54.416 54.840 0.077 0.000 0.848 82 L CB 2.096 44.228 42.059 0.122 0.000 1.334 82 L HN 0.427 nan 8.230 nan 0.000 0.407 83 L N 5.277 126.516 121.223 0.027 0.000 2.309 83 L HA 0.620 4.959 4.340 -0.000 0.000 0.282 83 L C -0.718 176.066 176.870 -0.144 0.000 1.036 83 L CA -0.543 54.216 54.840 -0.135 0.000 0.806 83 L CB 1.624 43.605 42.059 -0.131 0.000 1.220 83 L HN 0.520 nan 8.230 nan 0.000 0.429 84 I N 1.463 121.814 120.570 -0.366 0.000 2.608 84 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 84 I C -1.086 174.734 176.117 -0.494 0.000 1.049 84 I CA -0.561 60.600 61.300 -0.231 0.000 1.063 84 I CB 2.550 40.488 38.000 -0.104 0.000 1.248 84 I HN 0.454 nan 8.210 nan 0.000 0.424 85 W N 6.053 127.188 121.300 -0.276 0.000 2.883 85 W HA 0.635 5.295 4.660 0.000 0.000 0.335 85 W C -0.923 175.472 176.519 -0.207 0.000 1.083 85 W CA -0.622 56.551 57.345 -0.287 0.000 1.233 85 W CB 2.191 31.292 29.460 -0.598 0.000 1.412 85 W HN 0.213 nan 8.180 nan 0.000 0.490 86 M N 2.117 121.781 119.600 0.107 0.000 2.446 86 M HA 0.762 5.242 4.480 -0.000 0.000 0.294 86 M C 0.227 176.608 176.300 0.134 0.000 1.158 86 M CA -0.293 55.047 55.300 0.067 0.000 0.899 86 M CB 2.909 35.520 32.600 0.018 0.000 1.687 86 M HN 0.551 nan 8.290 nan 0.000 0.455 87 G N 0.580 109.452 108.800 0.120 0.000 2.364 87 G HA2 0.226 4.186 3.960 -0.000 0.000 0.286 87 G HA3 0.226 4.186 3.960 -0.000 0.000 0.286 87 G C -2.033 172.875 174.900 0.012 0.000 1.241 87 G CA -0.657 44.511 45.100 0.115 0.000 0.887 87 G HN 0.578 nan 8.290 nan 0.000 0.484 88 D N -0.614 119.669 120.400 -0.194 0.000 2.352 88 D HA 0.373 5.012 4.640 -0.000 0.000 0.238 88 D C 2.083 178.226 176.300 -0.262 0.000 1.286 88 D CA 0.779 54.513 54.000 -0.442 0.000 0.923 88 D CB 0.636 40.833 40.800 -1.004 0.000 1.146 88 D HN 0.294 nan 8.370 nan 0.000 0.471 89 T N 0.266 114.664 114.554 -0.260 0.000 2.620 89 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 89 T C 0.680 175.165 174.700 -0.359 0.000 1.044 89 T CA 1.009 62.958 62.100 -0.253 0.000 1.161 89 T CB -0.427 68.315 68.868 -0.210 0.000 0.862 89 T HN 0.377 nan 8.240 nan 0.000 0.438 90 N N 0.908 119.420 118.700 -0.313 0.000 2.468 90 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 90 N C 0.651 175.965 175.510 -0.328 0.000 1.199 90 N CA 0.202 53.060 53.050 -0.320 0.000 0.928 90 N CB 0.388 38.747 38.487 -0.212 0.000 1.059 90 N HN 0.420 nan 8.380 nan 0.000 0.467 91 Y N 0.882 120.918 120.300 -0.441 0.000 2.241 91 Y HA -0.300 4.250 4.550 -0.001 0.000 0.286 91 Y C 2.545 178.077 175.900 -0.613 0.000 1.166 91 Y CA 1.376 59.048 58.100 -0.714 0.000 1.203 91 Y CB -0.005 37.474 38.460 -1.635 0.000 0.977 91 Y HN 0.597 nan 8.280 nan 0.000 0.529 92 S N 0.332 115.849 115.700 -0.305 0.000 2.442 92 S HA -0.165 4.304 4.470 -0.000 0.000 0.236 92 S C 1.587 176.188 174.600 0.001 0.000 1.007 92 S CA 0.851 59.007 58.200 -0.074 0.000 0.965 92 S CB -0.307 62.881 63.200 -0.019 0.000 0.773 92 S HN 0.447 nan 8.310 nan 0.000 0.504 93 R N 1.342 121.824 120.500 -0.030 0.000 2.334 93 R HA 0.219 4.559 4.340 -0.000 0.000 0.220 93 R C 1.058 177.416 176.300 0.096 0.000 0.917 93 R CA 0.181 56.290 56.100 0.016 0.000 1.073 93 R CB -0.161 30.094 30.300 -0.074 0.000 1.056 93 R HN 0.486 nan 8.270 nan 0.000 0.506 94 G N 0.788 109.689 108.800 0.168 0.000 2.380 94 G HA2 0.019 3.978 3.960 -0.000 0.000 0.242 94 G HA3 0.019 3.978 3.960 -0.000 0.000 0.242 94 G C -0.328 174.797 174.900 0.375 0.000 1.298 94 G CA 0.024 45.304 45.100 0.299 0.000 0.878 94 G HN -0.008 nan 8.290 nan 0.000 0.542 95 T N 1.551 116.291 114.554 0.309 0.000 2.767 95 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 95 T C 0.694 175.485 174.700 0.153 0.000 0.973 95 T CA 0.014 62.264 62.100 0.250 0.000 0.996 95 T CB 1.457 70.426 68.868 0.169 0.000 0.927 95 T HN 0.864 nan 8.240 nan 0.000 0.456 96 A N 5.480 128.336 122.820 0.059 0.000 2.524 96 A HA 0.408 4.728 4.320 -0.000 0.000 0.250 96 A C 0.481 177.919 177.584 -0.243 0.000 1.078 96 A CA -0.208 51.591 52.037 -0.398 0.000 0.761 96 A CB -0.155 18.679 19.000 -0.277 0.000 1.012 96 A HN 0.669 nan 8.150 nan 0.000 0.500 97 M N 2.047 121.470 119.600 -0.295 0.000 2.233 97 M HA 0.428 4.908 4.480 -0.000 0.000 0.355 97 M C 0.027 176.309 176.300 -0.031 0.000 1.191 97 M CA 0.175 55.427 55.300 -0.081 0.000 1.101 97 M CB 0.863 33.457 32.600 -0.011 0.000 1.592 97 M HN 0.592 nan 8.290 nan 0.000 0.461 98 S N 0.675 116.383 115.700 0.012 0.000 2.541 98 S HA 0.850 5.320 4.470 -0.000 0.000 0.280 98 S C 0.040 174.666 174.600 0.044 0.000 1.112 98 S CA -0.074 58.105 58.200 -0.035 0.000 0.925 98 S CB 2.082 65.235 63.200 -0.078 0.000 1.067 98 S HN 1.161 nan 8.310 nan 0.000 0.479 99 G N 2.819 111.639 108.800 0.033 0.000 2.741 99 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.222 99 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.222 99 G C -0.371 174.599 174.900 0.116 0.000 1.364 99 G CA -0.042 45.093 45.100 0.059 0.000 0.866 99 G HN 0.760 nan 8.290 nan 0.000 0.555 100 N N -0.189 118.526 118.700 0.026 0.000 2.235 100 N HA 0.407 5.147 4.740 -0.000 0.000 0.231 100 N C 0.108 175.542 175.510 -0.126 0.000 1.177 100 N CA 0.245 53.266 53.050 -0.049 0.000 0.874 100 N CB 0.953 39.417 38.487 -0.037 0.000 1.097 100 N HN 0.482 nan 8.380 nan 0.000 0.518 101 S N -0.340 115.310 115.700 -0.084 0.000 2.722 101 S HA 0.338 4.808 4.470 -0.000 0.000 0.292 101 S C -0.591 173.959 174.600 -0.084 0.000 1.135 101 S CA -0.725 57.429 58.200 -0.076 0.000 1.003 101 S CB 0.939 64.154 63.200 0.024 0.000 1.067 101 S HN 0.206 nan 8.310 nan 0.000 0.546 102 W N 2.258 123.572 121.300 0.023 0.000 2.446 102 W HA 0.232 4.891 4.660 -0.001 0.000 0.316 102 W C 0.560 177.094 176.519 0.026 0.000 1.376 102 W CA -0.013 57.349 57.345 0.029 0.000 1.300 102 W CB 0.339 29.815 29.460 0.027 0.000 1.351 102 W HN 0.400 nan 8.180 nan 0.000 0.530 103 E N 2.559 122.922 120.200 0.272 0.000 2.227 103 E HA 0.096 4.446 4.350 -0.000 0.000 0.268 103 E C -0.601 176.108 176.600 0.181 0.000 0.907 103 E CA -1.249 55.255 56.400 0.172 0.000 0.786 103 E CB 1.401 31.162 29.700 0.103 0.000 1.191 103 E HN 0.234 nan 8.360 nan 0.000 0.411 104 N N 1.780 120.553 118.700 0.122 0.000 2.438 104 N HA -0.003 4.737 4.740 -0.000 0.000 0.267 104 N C 0.470 176.059 175.510 0.132 0.000 1.222 104 N CA 0.132 53.244 53.050 0.103 0.000 0.930 104 N CB 0.596 39.108 38.487 0.041 0.000 1.083 104 N HN 0.332 nan 8.380 nan 0.000 0.476 105 V N 1.593 121.618 119.914 0.185 0.000 3.528 105 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 105 V C -0.198 176.082 176.094 0.311 0.000 1.404 105 V CA -0.177 62.250 62.300 0.213 0.000 1.065 105 V CB -0.637 31.309 31.823 0.205 0.000 0.904 105 V HN 0.384 nan 8.190 nan 0.000 0.435 106 F N 1.482 121.492 119.950 0.099 0.000 2.839 106 F HA 0.557 5.084 4.527 0.000 0.000 0.344 106 F C 1.030 176.874 175.800 0.073 0.000 1.242 106 F CA -0.750 57.311 58.000 0.102 0.000 1.091 106 F CB 1.574 40.659 39.000 0.141 0.000 1.374 106 F HN 0.052 nan 8.300 nan 0.000 0.553 107 S N 3.446 119.030 115.700 -0.194 0.000 2.420 107 S HA 0.322 4.792 4.470 -0.000 0.000 0.237 107 S C 1.071 175.296 174.600 -0.625 0.000 1.023 107 S CA 0.886 58.877 58.200 -0.347 0.000 0.991 107 S CB -0.989 62.095 63.200 -0.192 0.000 0.792 107 S HN 2.218 nan 8.310 nan 0.000 0.488 108 G N 0.083 108.148 108.800 -1.226 0.000 2.603 108 G HA2 0.166 4.126 3.960 -0.000 0.000 0.686 108 G HA3 0.166 4.126 3.960 -0.000 0.000 0.686 108 G C -0.764 174.092 174.900 -0.073 0.000 1.286 108 G CA -0.420 44.225 45.100 -0.758 0.000 0.871 108 G HN 1.281 nan 8.290 nan 0.000 0.568 109 W N -1.719 119.586 121.300 0.008 0.000 3.066 109 W HA 0.644 5.304 4.660 -0.000 0.000 0.330 109 W C -0.989 175.555 176.519 0.041 0.000 1.253 109 W CA -1.368 56.040 57.345 0.104 0.000 1.187 109 W CB 0.596 30.162 29.460 0.176 0.000 1.434 109 W HN 1.133 nan 8.180 nan 0.000 0.572 110 c N 2.401 120.898 118.600 -0.172 0.000 2.345 110 c HA 0.544 5.114 4.570 -0.000 0.000 0.323 110 c C 0.772 174.520 174.090 -0.571 0.000 1.276 110 c CA -0.521 55.500 56.329 -0.513 0.000 1.543 110 c CB 0.816 43.137 42.510 -0.315 0.000 2.211 110 c HN 0.505 nan 8.230 nan 0.000 0.493 111 V N 3.889 123.255 119.914 -0.913 0.000 3.133 111 V HA 0.657 4.777 4.120 -0.000 0.000 0.305 111 V C 0.888 176.704 176.094 -0.463 0.000 1.084 111 V CA 1.083 62.903 62.300 -0.801 0.000 1.089 111 V CB 1.432 32.745 31.823 -0.850 0.000 1.073 111 V HN 1.075 nan 8.190 nan 0.000 0.477 112 G N 2.429 110.936 108.800 -0.489 0.000 2.945 112 G HA2 0.113 4.073 3.960 -0.000 0.000 0.156 112 G HA3 0.113 4.073 3.960 -0.000 0.000 0.156 112 G C 0.011 174.836 174.900 -0.125 0.000 1.375 112 G CA -0.206 44.830 45.100 -0.107 0.000 1.039 112 G HN 0.715 nan 8.290 nan 0.000 0.586 113 N N 0.031 118.808 118.700 0.129 0.000 3.259 113 N HA 0.292 5.032 4.740 -0.000 0.000 0.308 113 N C -1.095 174.558 175.510 0.238 0.000 1.334 113 N CA -0.459 52.657 53.050 0.111 0.000 1.202 113 N CB -0.795 37.757 38.487 0.107 0.000 1.485 113 N HN 0.495 nan 8.380 nan 0.000 0.549 114 Y N -3.136 117.181 120.300 0.028 0.000 2.750 114 Y HA 0.555 5.105 4.550 -0.000 0.000 0.335 114 Y C -1.436 174.491 175.900 0.045 0.000 1.252 114 Y CA -1.453 56.672 58.100 0.041 0.000 1.064 114 Y CB 0.522 39.018 38.460 0.059 0.000 1.321 114 Y HN -0.222 nan 8.280 nan 0.000 0.451 115 V N 1.808 121.847 119.914 0.208 0.000 2.472 115 V HA 0.738 4.858 4.120 -0.000 0.000 0.290 115 V C -0.151 176.078 176.094 0.225 0.000 1.037 115 V CA 0.108 62.469 62.300 0.100 0.000 0.908 115 V CB 0.985 32.860 31.823 0.088 0.000 0.985 115 V HN 0.935 nan 8.190 nan 0.000 0.454 116 S N 2.321 118.117 115.700 0.161 0.000 2.973 116 S HA 0.842 5.312 4.470 -0.000 0.000 0.317 116 S C -0.477 174.272 174.600 0.248 0.000 1.196 116 S CA 0.187 58.565 58.200 0.296 0.000 0.894 116 S CB 2.212 65.740 63.200 0.546 0.000 1.292 116 S HN 1.044 nan 8.310 nan 0.000 0.614 117 T N 0.167 114.919 114.554 0.330 0.000 2.883 117 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 117 T C -1.505 173.460 174.700 0.441 0.000 1.117 117 T CA -0.659 61.619 62.100 0.297 0.000 1.006 117 T CB 1.686 70.662 68.868 0.178 0.000 1.191 117 T HN 0.504 nan 8.240 nan 0.000 0.508 118 Q N 0.098 120.168 119.800 0.450 0.000 2.330 118 Q HA 0.709 5.048 4.340 -0.000 0.000 0.269 118 Q C -0.224 176.059 176.000 0.472 0.000 1.022 118 Q CA -0.295 55.842 55.803 0.557 0.000 0.796 118 Q CB 1.472 30.600 28.738 0.651 0.000 1.271 118 Q HN 1.156 nan 8.270 nan 0.000 0.450 119 G N 2.030 111.016 108.800 0.311 0.000 2.971 119 G HA2 0.812 4.772 3.960 -0.000 0.000 0.235 119 G HA3 0.812 4.772 3.960 -0.000 0.000 0.235 119 G C -1.340 173.705 174.900 0.240 0.000 1.351 119 G CA -0.314 44.912 45.100 0.211 0.000 1.039 119 G HN 0.802 nan 8.290 nan 0.000 0.563 120 L N -2.846 118.467 121.223 0.150 0.000 2.999 120 L HA 0.863 5.202 4.340 -0.000 0.000 0.274 120 L C -0.429 176.476 176.870 0.058 0.000 1.044 120 L CA -1.045 53.893 54.840 0.164 0.000 0.943 120 L CB 1.304 43.591 42.059 0.380 0.000 1.522 120 L HN 1.126 nan 8.230 nan 0.000 0.400 121 S N -0.899 114.825 115.700 0.041 0.000 2.547 121 S HA 0.961 5.431 4.470 -0.000 0.000 0.270 121 S C -1.553 173.078 174.600 0.052 0.000 1.150 121 S CA -0.543 57.645 58.200 -0.021 0.000 0.850 121 S CB 1.857 64.889 63.200 -0.279 0.000 1.118 121 S HN 1.149 nan 8.310 nan 0.000 0.461 122 V N 3.920 123.917 119.914 0.137 0.000 2.808 122 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 122 V C -1.196 175.095 176.094 0.327 0.000 1.099 122 V CA -0.458 61.868 62.300 0.044 0.000 0.920 122 V CB 1.861 33.423 31.823 -0.434 0.000 1.014 122 V HN 1.207 nan 8.190 nan 0.000 0.425 123 H N 3.064 122.271 119.070 0.228 0.000 2.996 123 H HA 0.885 5.441 4.556 -0.000 0.000 0.368 123 H C -1.481 174.030 175.328 0.303 0.000 1.185 123 H CA -0.794 55.370 56.048 0.194 0.000 1.160 123 H CB 1.933 31.724 29.762 0.048 0.000 1.820 123 H HN 0.647 nan 8.280 nan 0.000 0.547 124 V N 0.294 120.374 119.914 0.276 0.000 3.160 124 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 124 V C -0.749 175.468 176.094 0.204 0.000 1.181 124 V CA -1.182 61.282 62.300 0.273 0.000 1.047 124 V CB 2.601 34.522 31.823 0.162 0.000 1.068 124 V HN 0.891 nan 8.190 nan 0.000 0.441 125 R N 1.485 122.112 120.500 0.211 0.000 2.574 125 R HA 0.583 4.923 4.340 -0.000 0.000 0.288 125 R C -3.021 173.274 176.300 -0.007 0.000 1.004 125 R CA -1.774 54.359 56.100 0.055 0.000 0.895 125 R CB 2.711 33.086 30.300 0.124 0.000 1.191 125 R HN 0.547 nan 8.270 nan 0.000 0.444 126 P HA 0.106 nan 4.420 nan 0.000 0.272 126 P C -0.884 176.349 177.300 -0.112 0.000 1.223 126 P CA -0.332 62.671 63.100 -0.161 0.000 0.784 126 P CB 0.767 32.192 31.700 -0.459 0.000 0.923 127 V N 3.973 123.836 119.914 -0.084 0.000 2.577 127 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 127 V C -0.027 176.021 176.094 -0.076 0.000 1.042 127 V CA -0.712 61.553 62.300 -0.057 0.000 0.872 127 V CB 1.791 33.584 31.823 -0.050 0.000 0.998 127 V HN 0.376 nan 8.190 nan 0.000 0.423 128 I N 5.441 126.000 120.570 -0.018 0.000 2.416 128 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 128 I C 0.915 176.990 176.117 -0.070 0.000 1.051 128 I CA 0.323 61.574 61.300 -0.081 0.000 1.375 128 I CB 1.257 39.259 38.000 0.003 0.000 1.407 128 I HN 0.599 nan 8.210 nan 0.000 0.516 129 L N 5.009 126.168 121.223 -0.107 0.000 2.388 129 L HA 0.163 4.503 4.340 -0.000 0.000 0.209 129 L C 0.776 177.632 176.870 -0.024 0.000 1.061 129 L CA 0.482 55.286 54.840 -0.060 0.000 0.834 129 L CB -0.046 41.971 42.059 -0.069 0.000 1.029 129 L HN 0.502 nan 8.230 nan 0.000 0.473 130 K N 0.784 121.174 120.400 -0.017 0.000 2.208 130 K HA 0.393 4.713 4.320 -0.000 0.000 0.247 130 K C -0.530 176.118 176.600 0.080 0.000 0.953 130 K CA -0.816 55.489 56.287 0.030 0.000 0.837 130 K CB 1.789 34.308 32.500 0.032 0.000 1.131 130 K HN 0.003 nan 8.250 nan 0.000 0.431 131 R N 1.339 121.887 120.500 0.081 0.000 2.491 131 R HA 0.259 4.599 4.340 -0.000 0.000 0.283 131 R C -0.317 176.049 176.300 0.111 0.000 1.072 131 R CA -0.352 55.810 56.100 0.103 0.000 1.048 131 R CB 0.266 30.610 30.300 0.075 0.000 0.983 131 R HN 0.593 nan 8.270 nan 0.000 0.450 132 N N 0.762 119.540 118.700 0.131 0.000 3.322 132 N HA 0.096 4.836 4.740 -0.000 0.000 0.233 132 N C -1.443 174.123 175.510 0.095 0.000 1.399 132 N CA -0.260 52.865 53.050 0.124 0.000 0.894 132 N CB 1.663 40.269 38.487 0.199 0.000 1.440 132 N HN 0.777 nan 8.380 nan 0.000 0.503 133 S N -0.062 115.671 115.700 0.055 0.000 2.641 133 S HA 0.462 4.932 4.470 -0.000 0.000 0.261 133 S C -0.077 174.529 174.600 0.010 0.000 1.257 133 S CA -0.583 57.626 58.200 0.015 0.000 0.983 133 S CB 0.103 63.303 63.200 0.000 0.000 0.990 133 S HN 0.534 nan 8.310 nan 0.000 0.572 134 S N 0.886 116.570 115.700 -0.026 0.000 2.558 134 S HA 0.490 4.960 4.470 -0.000 0.000 0.293 134 S C 0.198 174.763 174.600 -0.057 0.000 1.292 134 S CA 0.228 58.408 58.200 -0.033 0.000 1.063 134 S CB -0.389 62.785 63.200 -0.044 0.000 0.831 134 S HN 1.180 nan 8.310 nan 0.000 0.499 135 A N 2.628 125.387 122.820 -0.102 0.000 2.586 135 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 135 A C -1.256 176.106 177.584 -0.371 0.000 1.086 135 A CA -0.791 51.086 52.037 -0.267 0.000 0.665 135 A CB 1.259 20.012 19.000 -0.412 0.000 1.279 135 A HN 0.665 nan 8.150 nan 0.000 0.423 136 Q N 0.355 119.929 119.800 -0.377 0.000 2.293 136 Q HA 0.659 4.999 4.340 -0.000 0.000 0.261 136 Q C -1.981 173.804 176.000 -0.358 0.000 0.960 136 Q CA -0.365 55.296 55.803 -0.237 0.000 0.882 136 Q CB 1.025 29.718 28.738 -0.075 0.000 1.275 136 Q HN 0.649 nan 8.270 nan 0.000 0.445 137 Y N 0.758 121.121 120.300 0.105 0.000 2.393 137 Y HA 0.439 4.989 4.550 -0.001 0.000 0.341 137 Y C -0.145 175.808 175.900 0.089 0.000 0.988 137 Y CA -0.788 57.362 58.100 0.085 0.000 1.078 137 Y CB 2.440 40.951 38.460 0.086 0.000 1.203 137 Y HN 0.472 nan 8.280 nan 0.000 0.453 138 S N 1.971 117.783 115.700 0.187 0.000 2.472 138 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 138 S C -0.888 173.704 174.600 -0.015 0.000 1.099 138 S CA -0.780 57.472 58.200 0.087 0.000 1.077 138 S CB 1.530 64.759 63.200 0.048 0.000 1.031 138 S HN 0.353 nan 8.310 nan 0.000 0.487 139 V N 3.821 123.621 119.914 -0.190 0.000 2.540 139 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 139 V C -0.259 175.651 176.094 -0.308 0.000 1.035 139 V CA -0.875 61.205 62.300 -0.366 0.000 0.873 139 V CB 1.820 33.107 31.823 -0.892 0.000 0.992 139 V HN 0.742 nan 8.190 nan 0.000 0.428 140 Q N 2.133 121.819 119.800 -0.189 0.000 2.382 140 Q HA 0.273 4.613 4.340 -0.000 0.000 0.229 140 Q C 0.001 175.927 176.000 -0.124 0.000 1.006 140 Q CA -0.447 55.284 55.803 -0.120 0.000 0.916 140 Q CB 0.861 29.556 28.738 -0.071 0.000 1.235 140 Q HN 0.641 nan 8.270 nan 0.000 0.512 141 K N 0.750 121.109 120.400 -0.067 0.000 2.416 141 K HA 0.106 4.426 4.320 -0.000 0.000 0.283 141 K C -0.977 175.600 176.600 -0.038 0.000 1.037 141 K CA 0.493 56.757 56.287 -0.038 0.000 0.995 141 K CB 0.267 32.761 32.500 -0.009 0.000 0.938 141 K HN 0.416 nan 8.250 nan 0.000 0.475 142 T N 2.540 117.075 114.554 -0.032 0.000 2.921 142 T HA 0.175 4.525 4.350 -0.000 0.000 0.297 142 T C -0.899 173.795 174.700 -0.010 0.000 1.013 142 T CA -0.790 61.293 62.100 -0.029 0.000 0.990 142 T CB 1.689 70.530 68.868 -0.045 0.000 1.023 142 T HN 0.465 nan 8.240 nan 0.000 0.447 143 S N 2.587 118.278 115.700 -0.015 0.000 2.533 143 S HA 0.176 4.646 4.470 -0.000 0.000 0.282 143 S C 1.110 175.697 174.600 -0.022 0.000 1.304 143 S CA -0.651 57.543 58.200 -0.011 0.000 1.063 143 S CB 0.183 63.369 63.200 -0.023 0.000 0.881 143 S HN 0.480 nan 8.310 nan 0.000 0.493 144 I N 1.620 122.190 120.570 -0.001 0.000 2.729 144 I HA 0.302 4.472 4.170 -0.000 0.000 0.256 144 I C 1.421 177.479 176.117 -0.099 0.000 1.115 144 I CA 1.014 62.286 61.300 -0.047 0.000 1.446 144 I CB -1.184 36.818 38.000 0.003 0.000 1.176 144 I HN 0.787 nan 8.210 nan 0.000 0.446 145 G N -0.417 108.377 108.800 -0.011 0.000 2.399 145 G HA2 0.389 4.349 3.960 -0.000 0.000 0.256 145 G HA3 0.389 4.349 3.960 -0.000 0.000 0.256 145 G C -1.379 173.581 174.900 0.099 0.000 1.236 145 G CA -0.057 45.011 45.100 -0.054 0.000 0.914 145 G HN 0.128 nan 8.290 nan 0.000 0.482 146 S N -1.338 114.416 115.700 0.090 0.000 2.671 146 S HA 0.806 5.276 4.470 -0.000 0.000 0.277 146 S C -1.193 173.684 174.600 0.461 0.000 1.165 146 S CA -0.583 57.798 58.200 0.301 0.000 0.822 146 S CB 1.885 65.230 63.200 0.241 0.000 1.150 146 S HN 0.705 nan 8.310 nan 0.000 0.479 147 I N 1.768 122.735 120.570 0.661 0.000 2.619 147 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 147 I C -0.558 175.933 176.117 0.622 0.000 1.100 147 I CA -0.611 61.101 61.300 0.686 0.000 1.043 147 I CB 1.955 40.364 38.000 0.681 0.000 1.239 147 I HN 0.571 nan 8.210 nan 0.000 0.420 148 R N 6.856 127.629 120.500 0.456 0.000 2.740 148 R HA 0.713 5.052 4.340 -0.000 0.000 0.282 148 R C -1.133 175.173 176.300 0.011 0.000 0.969 148 R CA -0.839 55.338 56.100 0.128 0.000 0.918 148 R CB 2.109 32.159 30.300 -0.416 0.000 1.175 148 R HN 0.680 nan 8.270 nan 0.000 0.464 149 M N 1.732 121.184 119.600 -0.247 0.000 2.255 149 M HA 0.414 4.894 4.480 -0.000 0.000 0.336 149 M C -0.444 175.688 176.300 -0.279 0.000 1.135 149 M CA -0.258 54.723 55.300 -0.531 0.000 1.145 149 M CB 0.938 32.721 32.600 -1.362 0.000 1.473 149 M HN 0.707 nan 8.290 nan 0.000 0.462 150 R N 0.849 121.253 120.500 -0.160 0.000 2.468 150 R HA 0.671 5.010 4.340 -0.000 0.000 0.302 150 R C -3.290 172.986 176.300 -0.039 0.000 1.041 150 R CA -1.576 54.459 56.100 -0.109 0.000 0.899 150 R CB 0.685 30.928 30.300 -0.096 0.000 1.167 150 R HN 0.355 nan 8.270 nan 0.000 0.483 151 P HA 0.074 nan 4.420 nan 0.000 0.269 151 P C -1.429 175.791 177.300 -0.134 0.000 1.209 151 P CA -0.023 62.935 63.100 -0.235 0.000 0.776 151 P CB 0.237 31.805 31.700 -0.219 0.000 0.876 152 Y N -1.010 119.059 120.300 -0.384 0.000 2.728 152 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 152 Y C 0.033 175.755 175.900 -0.297 0.000 1.234 152 Y CA -1.383 56.549 58.100 -0.279 0.000 1.070 152 Y CB 0.280 38.608 38.460 -0.219 0.000 1.300 152 Y HN 0.181 nan 8.280 nan 0.000 0.467 153 N N 0.180 118.868 118.700 -0.020 0.000 2.741 153 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 153 N C 0.840 176.235 175.510 -0.191 0.000 1.115 153 N CA 1.958 54.935 53.050 -0.121 0.000 0.724 153 N CB -1.382 36.965 38.487 -0.232 0.000 1.090 153 N HN 1.852 nan 8.380 nan 0.000 0.558 154 G N -2.701 105.997 108.800 -0.169 0.000 2.199 154 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.254 154 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.254 154 G C 0.272 175.040 174.900 -0.221 0.000 0.982 154 G CA 0.460 45.465 45.100 -0.159 0.000 0.632 154 G HN 0.559 nan 8.290 nan 0.000 0.529 155 S N -0.226 115.243 115.700 -0.386 0.000 2.573 155 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 155 S C 0.413 174.824 174.600 -0.315 0.000 1.346 155 S CA 0.822 58.690 58.200 -0.552 0.000 1.034 155 S CB 1.554 63.948 63.200 -1.343 0.000 0.879 155 S HN 1.092 nan 8.310 nan 0.000 0.528 156 S N 0.126 115.780 115.700 -0.078 0.000 2.547 156 S HA 0.603 5.072 4.470 -0.000 0.000 0.281 156 S C 0.488 175.209 174.600 0.202 0.000 1.118 156 S CA -0.319 57.905 58.200 0.040 0.000 0.947 156 S CB 1.345 64.555 63.200 0.016 0.000 1.053 156 S HN 0.758 nan 8.310 nan 0.000 0.482 157 A N 3.554 126.442 122.820 0.113 0.000 2.067 157 A HA 0.489 4.809 4.320 -0.000 0.000 0.217 157 A C 1.655 179.263 177.584 0.041 0.000 1.156 157 A CA 1.235 53.323 52.037 0.085 0.000 0.683 157 A CB -1.572 17.437 19.000 0.015 0.000 0.808 157 A HN 2.065 nan 8.150 nan 0.000 0.455 158 G N -0.143 108.675 108.800 0.030 0.000 2.611 158 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.301 158 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.301 158 G C 1.198 176.102 174.900 0.007 0.000 1.233 158 G CA 1.735 46.844 45.100 0.015 0.000 0.993 158 G HN 1.553 nan 8.290 nan 0.000 0.553 159 S N -0.477 115.229 115.700 0.009 0.000 2.575 159 S HA 0.443 4.913 4.470 -0.000 0.000 0.215 159 S C 0.933 175.542 174.600 0.014 0.000 0.966 159 S CA 0.779 58.983 58.200 0.007 0.000 0.911 159 S CB 0.218 63.422 63.200 0.007 0.000 0.780 159 S HN 1.207 nan 8.310 nan 0.000 0.514 160 V N 2.955 122.885 119.914 0.028 0.000 2.655 160 V HA 0.096 4.216 4.120 -0.000 0.000 0.300 160 V C 0.710 176.838 176.094 0.056 0.000 1.044 160 V CA -0.296 62.042 62.300 0.062 0.000 1.095 160 V CB 0.536 32.410 31.823 0.084 0.000 0.952 160 V HN 0.604 nan 8.190 nan 0.000 0.485 161 Q N 2.921 122.738 119.800 0.028 0.000 2.263 161 Q HA -0.019 4.321 4.340 -0.000 0.000 0.289 161 Q C 1.093 177.136 176.000 0.071 0.000 1.061 161 Q CA 0.739 56.477 55.803 -0.108 0.000 0.927 161 Q CB 0.800 29.240 28.738 -0.497 0.000 1.154 161 Q HN 1.028 nan 8.270 nan 0.000 0.378 162 T N -0.660 113.924 114.554 0.050 0.000 2.990 162 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 162 T C 0.320 175.172 174.700 0.252 0.000 1.039 162 T CA 0.167 62.345 62.100 0.131 0.000 1.036 162 T CB 0.484 69.324 68.868 -0.047 0.000 0.994 162 T HN 0.463 nan 8.240 nan 0.000 0.489 163 T N 2.753 117.374 114.554 0.112 0.000 2.856 163 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 163 T C -0.546 174.180 174.700 0.044 0.000 1.008 163 T CA -0.630 61.566 62.100 0.160 0.000 0.997 163 T CB 2.013 70.968 68.868 0.145 0.000 0.992 163 T HN 0.439 nan 8.240 nan 0.000 0.454 164 V N 0.535 120.516 119.914 0.112 0.000 3.001 164 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 164 V C -0.947 175.023 176.094 -0.207 0.000 1.099 164 V CA -1.103 61.138 62.300 -0.098 0.000 0.989 164 V CB 2.247 33.990 31.823 -0.134 0.000 1.040 164 V HN 0.780 nan 8.190 nan 0.000 0.434 165 N N 1.031 119.479 118.700 -0.421 0.000 2.402 165 N HA 0.719 5.459 4.740 -0.000 0.000 0.294 165 N C -1.583 173.431 175.510 -0.826 0.000 1.203 165 N CA -0.210 52.597 53.050 -0.404 0.000 0.838 165 N CB 2.165 40.546 38.487 -0.177 0.000 1.306 165 N HN 0.706 nan 8.380 nan 0.000 0.510 166 F N -0.240 119.683 119.950 -0.046 0.000 2.547 166 F HA 0.348 4.875 4.527 -0.001 0.000 0.316 166 F C 0.456 176.232 175.800 -0.039 0.000 1.121 166 F CA -0.772 57.193 58.000 -0.058 0.000 0.911 166 F CB 1.974 40.962 39.000 -0.019 0.000 1.179 166 F HN 0.195 nan 8.300 nan 0.000 0.443 167 S N 3.646 119.409 115.700 0.105 0.000 2.478 167 S HA 0.582 5.052 4.470 -0.000 0.000 0.312 167 S C -1.148 173.519 174.600 0.112 0.000 1.094 167 S CA -0.598 57.645 58.200 0.072 0.000 1.081 167 S CB 0.830 64.042 63.200 0.021 0.000 1.007 167 S HN 0.611 nan 8.310 nan 0.000 0.475 168 L N 5.861 127.143 121.223 0.099 0.000 2.361 168 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 168 L C 0.069 177.003 176.870 0.107 0.000 1.113 168 L CA 0.147 55.065 54.840 0.129 0.000 0.849 168 L CB 0.097 42.219 42.059 0.106 0.000 1.155 168 L HN 0.624 nan 8.230 nan 0.000 0.452 169 N N 6.018 124.817 118.700 0.164 0.000 2.453 169 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 169 N C -2.428 173.157 175.510 0.126 0.000 1.252 169 N CA -1.430 51.707 53.050 0.145 0.000 0.917 169 N CB 0.401 39.000 38.487 0.187 0.000 1.117 169 N HN 0.431 nan 8.380 nan 0.000 0.442 170 P HA 0.148 nan 4.420 nan 0.000 0.269 170 P C -0.843 176.532 177.300 0.125 0.000 1.209 170 P CA 0.234 63.316 63.100 -0.031 0.000 0.776 170 P CB 0.284 31.982 31.700 -0.003 0.000 0.876 171 F N -1.881 118.146 119.950 0.128 0.000 2.711 171 F HA 0.741 5.268 4.527 -0.001 0.000 0.313 171 F C -1.213 174.682 175.800 0.158 0.000 1.141 171 F CA -1.023 57.087 58.000 0.184 0.000 0.941 171 F CB 0.515 39.727 39.000 0.352 0.000 1.349 171 F HN 0.034 nan 8.300 nan 0.000 0.464 172 T N 2.524 117.415 114.554 0.562 0.000 2.863 172 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 172 T C -1.517 173.453 174.700 0.450 0.000 1.009 172 T CA -0.412 61.925 62.100 0.396 0.000 0.989 172 T CB 1.697 70.690 68.868 0.209 0.000 1.004 172 T HN 0.545 nan 8.240 nan 0.000 0.455 173 L N 3.880 125.346 121.223 0.404 0.000 2.305 173 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 173 L C -0.078 176.995 176.870 0.339 0.000 1.013 173 L CA -0.499 54.563 54.840 0.370 0.000 0.819 173 L CB 1.217 43.431 42.059 0.257 0.000 1.227 173 L HN 0.541 nan 8.230 nan 0.000 0.417 174 N N 2.603 121.507 118.700 0.340 0.000 2.678 174 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 174 N C -1.002 174.682 175.510 0.289 0.000 1.038 174 N CA -0.397 52.788 53.050 0.226 0.000 0.932 174 N CB 1.038 39.617 38.487 0.153 0.000 1.176 174 N HN 0.502 nan 8.380 nan 0.000 0.511 175 D N 0.768 121.347 120.400 0.299 0.000 2.313 175 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 175 D C -0.539 175.837 176.300 0.125 0.000 1.142 175 D CA 0.166 54.375 54.000 0.348 0.000 0.847 175 D CB 0.888 42.032 40.800 0.573 0.000 1.082 175 D HN 0.099 nan 8.370 nan 0.000 0.480 176 T N 2.963 117.533 114.554 0.027 0.000 2.795 176 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 176 T C -0.446 174.100 174.700 -0.256 0.000 0.980 176 T CA -0.586 61.464 62.100 -0.083 0.000 1.012 176 T CB 1.191 70.013 68.868 -0.075 0.000 0.936 176 T HN 0.071 nan 8.240 nan 0.000 0.457 177 V N 4.276 124.041 119.914 -0.249 0.000 2.495 177 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 177 V C 0.616 176.572 176.094 -0.230 0.000 1.031 177 V CA -0.822 61.251 62.300 -0.378 0.000 0.871 177 V CB 1.753 33.426 31.823 -0.250 0.000 0.988 177 V HN 1.106 nan 8.190 nan 0.000 0.432 178 T N 0.000 114.411 114.554 -0.239 0.000 3.816 178 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 178 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 178 T CB 0.000 68.795 68.868 -0.121 0.000 0.612 178 T HN 0.000 nan 8.240 nan 0.000 0.658