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 1ypz_1_G DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSKERRY STLHIRDAQL EDSGTYFcAA DTWHISEGYE DATA SEQUENCE LGTDKLVFGQ GTQVTVEPKS QPPAKPSVFI MKNGTNVAcL VKDFYPKEVT DATA SEQUENCE ISLRSSKKIV EFDPAIVISP SGKYSAVKLG QYGDSNSVTc SVQHNSETVH DATA SEQUENCE STDFEAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 D N -1.408 119.012 120.400 0.033 0.000 2.266 2 D HA 0.302 4.943 4.640 0.000 0.000 0.218 2 D C -0.701 175.632 176.300 0.055 0.000 1.311 2 D CA -0.410 53.615 54.000 0.042 0.000 0.918 2 D CB 1.121 41.940 40.800 0.032 0.000 1.530 2 D HN 0.557 nan 8.370 nan 0.000 0.514 3 Q N 1.297 121.144 119.800 0.078 0.000 2.855 3 Q HA 0.388 4.728 4.340 0.000 0.000 0.297 3 Q C -2.280 173.829 176.000 0.181 0.000 0.740 3 Q CA -0.205 55.663 55.803 0.109 0.000 1.027 3 Q CB 0.857 29.657 28.738 0.102 0.000 1.482 3 Q HN 0.344 nan 8.270 nan 0.000 0.373 4 V N 0.307 120.306 119.914 0.143 0.000 3.023 4 V HA 0.600 4.720 4.120 0.000 0.000 0.294 4 V C -1.181 174.939 176.094 0.044 0.000 1.324 4 V CA -0.833 61.560 62.300 0.154 0.000 0.979 4 V CB 2.208 34.183 31.823 0.254 0.000 1.093 4 V HN 0.221 nan 8.190 nan 0.000 0.434 5 E N 2.417 122.589 120.200 -0.047 0.000 2.317 5 E HA 0.353 4.703 4.350 0.000 0.000 0.270 5 E C -1.195 175.373 176.600 -0.053 0.000 0.899 5 E CA -0.489 55.893 56.400 -0.029 0.000 0.814 5 E CB 2.361 32.050 29.700 -0.020 0.000 1.296 5 E HN 0.715 nan 8.360 nan 0.000 0.404 6 Q N 1.082 120.873 119.800 -0.015 0.000 2.299 6 Q HA 0.274 4.614 4.340 0.000 0.000 0.246 6 Q C 1.078 177.080 176.000 0.003 0.000 0.935 6 Q CA -0.154 55.650 55.803 0.001 0.000 0.887 6 Q CB 1.426 30.178 28.738 0.025 0.000 1.223 6 Q HN 0.654 nan 8.270 nan 0.000 0.439 7 S N 2.482 118.190 115.700 0.013 0.000 2.465 7 S HA 0.066 4.536 4.470 0.000 0.000 0.215 7 S C -2.069 172.521 174.600 -0.016 0.000 1.438 7 S CA -0.694 57.505 58.200 -0.001 0.000 1.223 7 S CB -1.318 61.876 63.200 -0.011 0.000 0.636 7 S HN 0.426 nan 8.310 nan 0.000 0.421 8 P HA 0.059 nan 4.420 nan 0.000 0.257 8 P C 0.140 177.414 177.300 -0.045 0.000 1.153 8 P CA 0.495 63.569 63.100 -0.043 0.000 0.762 8 P CB 0.094 31.755 31.700 -0.064 0.000 0.743 9 S N 1.698 117.376 115.700 -0.036 0.000 2.500 9 S HA 0.119 4.589 4.470 0.000 0.000 0.239 9 S C 0.739 175.311 174.600 -0.048 0.000 0.989 9 S CA 1.220 59.399 58.200 -0.036 0.000 0.951 9 S CB -0.251 62.935 63.200 -0.023 0.000 0.759 9 S HN 0.740 nan 8.310 nan 0.000 0.523 10 A N 0.056 122.844 122.820 -0.054 0.000 2.581 10 A HA 0.669 4.989 4.320 0.000 0.000 0.294 10 A C -1.629 175.912 177.584 -0.071 0.000 1.035 10 A CA -0.756 51.243 52.037 -0.062 0.000 0.684 10 A CB 0.712 19.685 19.000 -0.046 0.000 1.282 10 A HN 0.360 nan 8.150 nan 0.000 0.417 11 L N 0.687 121.857 121.223 -0.088 0.000 2.653 11 L HA 0.882 5.222 4.340 0.000 0.000 0.257 11 L C -1.042 175.764 176.870 -0.106 0.000 0.969 11 L CA 0.092 54.874 54.840 -0.096 0.000 0.869 11 L CB 2.030 44.021 42.059 -0.114 0.000 1.439 11 L HN 1.631 nan 8.230 nan 0.000 0.414 12 S N 3.821 119.457 115.700 -0.106 0.000 2.547 12 S HA 0.851 5.321 4.470 0.000 0.000 0.281 12 S C -1.315 173.195 174.600 -0.151 0.000 1.118 12 S CA -0.609 57.520 58.200 -0.118 0.000 0.947 12 S CB 1.601 64.739 63.200 -0.102 0.000 1.053 12 S HN 0.709 nan 8.310 nan 0.000 0.482 13 L N 3.091 124.226 121.223 -0.147 0.000 2.327 13 L HA 0.653 4.993 4.340 0.000 0.000 0.258 13 L C -0.285 176.507 176.870 -0.130 0.000 1.024 13 L CA -1.308 53.443 54.840 -0.149 0.000 0.825 13 L CB 1.483 43.495 42.059 -0.077 0.000 1.386 13 L HN 0.639 nan 8.230 nan 0.000 0.417 14 H N 0.222 119.302 119.070 0.016 0.000 2.488 14 H HA 0.192 4.748 4.556 0.000 0.000 0.347 14 H C -0.697 174.649 175.328 0.030 0.000 1.174 14 H CA -0.494 55.575 56.048 0.035 0.000 1.307 14 H CB 1.676 31.464 29.762 0.043 0.000 1.517 14 H HN 0.559 nan 8.280 nan 0.000 0.554 15 E N 0.473 120.789 120.200 0.194 0.000 2.406 15 E HA 0.154 4.504 4.350 0.000 0.000 0.258 15 E C 0.366 177.019 176.600 0.089 0.000 1.043 15 E CA 0.614 57.080 56.400 0.110 0.000 0.929 15 E CB -0.089 29.669 29.700 0.097 0.000 0.969 15 E HN 0.933 nan 8.360 nan 0.000 0.462 16 G N 3.337 112.176 108.800 0.066 0.000 2.131 16 G HA2 -0.204 3.756 3.960 0.000 0.000 0.201 16 G HA3 -0.204 3.756 3.960 0.000 0.000 0.201 16 G C 0.212 175.142 174.900 0.051 0.000 1.000 16 G CA 0.136 45.265 45.100 0.050 0.000 0.680 16 G HN 0.585 nan 8.290 nan 0.000 0.514 17 T N 0.440 115.028 114.554 0.057 0.000 2.910 17 T HA 0.648 4.998 4.350 0.000 0.000 0.279 17 T C -0.571 174.142 174.700 0.021 0.000 0.989 17 T CA 0.077 62.205 62.100 0.046 0.000 0.968 17 T CB 1.834 70.733 68.868 0.052 0.000 1.135 17 T HN 0.541 nan 8.240 nan 0.000 0.562 18 D N -0.453 119.954 120.400 0.012 0.000 2.736 18 D HA 0.510 5.150 4.640 0.000 0.000 0.243 18 D C -0.853 175.445 176.300 -0.005 0.000 1.304 18 D CA -0.506 53.496 54.000 0.003 0.000 0.934 18 D CB 1.637 42.441 40.800 0.007 0.000 1.382 18 D HN 0.393 nan 8.370 nan 0.000 0.571 19 S N 0.784 116.470 115.700 -0.024 0.000 2.740 19 S HA 0.941 5.411 4.470 0.000 0.000 0.300 19 S C -1.641 172.919 174.600 -0.067 0.000 1.147 19 S CA -0.386 57.787 58.200 -0.045 0.000 0.871 19 S CB 1.530 64.682 63.200 -0.080 0.000 1.173 19 S HN 0.940 nan 8.310 nan 0.000 0.510 20 A N 1.054 123.800 122.820 -0.122 0.000 2.549 20 A HA 0.768 5.088 4.320 0.000 0.000 0.297 20 A C -1.995 175.426 177.584 -0.272 0.000 1.061 20 A CA -0.511 51.377 52.037 -0.248 0.000 0.690 20 A CB 1.026 19.793 19.000 -0.389 0.000 1.287 20 A HN 0.602 nan 8.150 nan 0.000 0.402 21 L N 1.558 122.573 121.223 -0.346 0.000 2.325 21 L HA 0.747 5.087 4.340 0.000 0.000 0.278 21 L C 0.487 177.228 176.870 -0.215 0.000 1.023 21 L CA -0.033 54.670 54.840 -0.228 0.000 0.811 21 L CB 1.653 43.605 42.059 -0.178 0.000 1.249 21 L HN 0.859 nan 8.230 nan 0.000 0.431 22 R N 1.570 122.031 120.500 -0.064 0.000 2.888 22 R HA 0.920 5.260 4.340 0.000 0.000 0.266 22 R C -1.302 175.013 176.300 0.026 0.000 1.020 22 R CA -0.839 55.223 56.100 -0.064 0.000 0.963 22 R CB 1.958 32.267 30.300 0.016 0.000 1.197 22 R HN 0.735 nan 8.270 nan 0.000 0.481 23 c N 1.208 119.758 118.600 -0.082 0.000 3.254 23 c HA 0.580 5.150 4.570 0.000 0.000 0.405 23 c C -2.119 171.710 174.090 -0.436 0.000 1.027 23 c CA -0.793 55.429 56.329 -0.179 0.000 1.192 23 c CB 1.207 43.616 42.510 -0.168 0.000 1.567 23 c HN 1.075 nan 8.230 nan 0.000 0.582 24 N N 1.770 120.180 118.700 -0.482 0.000 2.525 24 N HA 0.894 5.634 4.740 0.000 0.000 0.270 24 N C -1.265 173.808 175.510 -0.727 0.000 1.321 24 N CA -0.631 52.016 53.050 -0.670 0.000 0.797 24 N CB 1.498 39.990 38.487 0.008 0.000 1.529 24 N HN 0.805 nan 8.380 nan 0.000 0.491 25 F N -3.036 116.962 119.950 0.081 0.000 2.631 25 F HA 0.619 5.146 4.527 0.000 0.000 0.308 25 F C 0.625 176.466 175.800 0.069 0.000 1.097 25 F CA -1.060 56.968 58.000 0.048 0.000 0.952 25 F CB 1.483 40.488 39.000 0.008 0.000 1.307 25 F HN 0.391 nan 8.300 nan 0.000 0.450 26 T N -1.041 113.673 114.554 0.266 0.000 3.001 26 T HA 0.056 4.406 4.350 0.000 0.000 0.251 26 T C 0.485 175.280 174.700 0.159 0.000 1.040 26 T CA 0.437 62.652 62.100 0.192 0.000 0.985 26 T CB -0.063 68.875 68.868 0.116 0.000 1.011 26 T HN 0.662 nan 8.240 nan 0.000 0.509 27 T N 4.312 118.953 114.554 0.145 0.000 2.961 27 T HA 0.133 4.483 4.350 0.000 0.000 0.270 27 T C 0.319 175.056 174.700 0.062 0.000 0.926 27 T CA -0.045 62.104 62.100 0.081 0.000 1.112 27 T CB -0.364 68.532 68.868 0.048 0.000 0.926 27 T HN 0.313 nan 8.240 nan 0.000 0.612 28 T N 6.095 120.700 114.554 0.085 0.000 2.647 28 T HA -0.073 4.277 4.350 0.000 0.000 0.238 28 T C 0.345 175.062 174.700 0.028 0.000 1.019 28 T CA 0.153 62.306 62.100 0.089 0.000 1.151 28 T CB -0.030 68.889 68.868 0.085 0.000 1.026 28 T HN 0.363 nan 8.240 nan 0.000 0.463 29 M N 1.785 121.402 119.600 0.029 0.000 2.755 29 M HA 0.417 4.897 4.480 0.000 0.000 0.298 29 M C 1.386 177.683 176.300 -0.005 0.000 1.251 29 M CA -1.198 54.048 55.300 -0.089 0.000 0.817 29 M CB 1.854 34.257 32.600 -0.329 0.000 1.760 29 M HN 0.773 nan 8.290 nan 0.000 0.473 30 R N 0.136 120.549 120.500 -0.145 0.000 2.146 30 R HA 0.275 4.615 4.340 0.000 0.000 0.206 30 R C 0.010 176.257 176.300 -0.088 0.000 1.049 30 R CA 0.585 56.593 56.100 -0.152 0.000 1.029 30 R CB 0.246 30.215 30.300 -0.552 0.000 0.949 30 R HN 0.680 nan 8.270 nan 0.000 0.471 31 S N -0.363 115.180 115.700 -0.261 0.000 2.565 31 S HA 0.536 5.006 4.470 0.000 0.000 0.269 31 S C -0.953 173.246 174.600 -0.669 0.000 1.153 31 S CA -1.005 56.967 58.200 -0.380 0.000 0.835 31 S CB 2.419 65.330 63.200 -0.482 0.000 1.122 31 S HN -0.050 nan 8.310 nan 0.000 0.462 32 V N 1.811 121.209 119.914 -0.860 0.000 2.448 32 V HA 0.639 4.759 4.120 0.000 0.000 0.295 32 V C -0.417 175.306 176.094 -0.618 0.000 1.025 32 V CA -0.405 61.419 62.300 -0.793 0.000 0.859 32 V CB 1.499 32.787 31.823 -0.890 0.000 0.988 32 V HN 0.909 nan 8.190 nan 0.000 0.431 33 Q N 2.550 121.989 119.800 -0.601 0.000 2.226 33 Q HA 0.576 4.916 4.340 0.000 0.000 0.256 33 Q C -1.798 173.842 176.000 -0.599 0.000 0.962 33 Q CA -0.322 55.202 55.803 -0.465 0.000 0.887 33 Q CB 1.871 30.437 28.738 -0.287 0.000 1.282 33 Q HN 0.666 nan 8.270 nan 0.000 0.449 34 W N 2.865 123.983 121.300 -0.304 0.000 2.715 34 W HA 0.570 5.230 4.660 0.000 0.000 0.331 34 W C -1.248 175.074 176.519 -0.328 0.000 1.031 34 W CA -0.345 56.906 57.345 -0.157 0.000 1.237 34 W CB 1.094 30.536 29.460 -0.030 0.000 1.378 34 W HN 0.471 nan 8.180 nan 0.000 0.454 35 F N 1.961 122.056 119.950 0.242 0.000 2.598 35 F HA 0.630 5.157 4.527 0.000 0.000 0.327 35 F C 0.172 175.998 175.800 0.043 0.000 1.057 35 F CA -1.426 56.656 58.000 0.135 0.000 0.957 35 F CB 1.959 41.029 39.000 0.117 0.000 1.278 35 F HN 0.080 nan 8.300 nan 0.000 0.484 36 R N 1.975 122.573 120.500 0.163 0.000 2.451 36 R HA 0.341 4.681 4.340 0.000 0.000 0.307 36 R C -1.449 174.938 176.300 0.145 0.000 0.965 36 R CA -0.542 55.516 56.100 -0.070 0.000 0.865 36 R CB 1.427 31.544 30.300 -0.305 0.000 1.174 36 R HN 0.797 nan 8.270 nan 0.000 0.455 37 Q N 3.094 123.038 119.800 0.240 0.000 2.274 37 Q HA 0.204 4.544 4.340 0.000 0.000 0.256 37 Q C -0.366 175.717 176.000 0.138 0.000 0.927 37 Q CA -0.513 55.416 55.803 0.210 0.000 0.939 37 Q CB 1.336 30.264 28.738 0.315 0.000 1.201 37 Q HN 0.535 nan 8.270 nan 0.000 0.426 38 N N -0.124 118.632 118.700 0.093 0.000 2.317 38 N HA 0.031 4.771 4.740 0.000 0.000 0.245 38 N C 0.586 176.135 175.510 0.065 0.000 1.294 38 N CA 0.145 53.237 53.050 0.069 0.000 0.924 38 N CB 0.902 39.418 38.487 0.048 0.000 1.186 38 N HN 0.491 nan 8.380 nan 0.000 0.495 39 S N 0.376 116.105 115.700 0.049 0.000 2.447 39 S HA -0.076 4.394 4.470 0.000 0.000 0.233 39 S C 1.629 176.248 174.600 0.031 0.000 1.006 39 S CA 0.661 58.885 58.200 0.040 0.000 0.957 39 S CB 0.041 63.257 63.200 0.027 0.000 0.773 39 S HN 0.487 nan 8.310 nan 0.000 0.507 40 R N 0.722 121.238 120.500 0.027 0.000 2.235 40 R HA 0.044 4.384 4.340 0.000 0.000 0.213 40 R C 1.530 177.838 176.300 0.014 0.000 1.059 40 R CA 0.774 56.885 56.100 0.017 0.000 0.997 40 R CB -0.189 30.120 30.300 0.015 0.000 0.884 40 R HN 0.501 nan 8.270 nan 0.000 0.462 41 G N -0.088 108.726 108.800 0.024 0.000 2.194 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 41 G C 0.039 174.940 174.900 0.002 0.000 0.987 41 G CA 0.320 45.428 45.100 0.013 0.000 0.635 41 G HN 0.455 nan 8.290 nan 0.000 0.520 42 S N 0.174 115.882 115.700 0.014 0.000 2.549 42 S HA 0.578 5.048 4.470 0.000 0.000 0.283 42 S C 0.309 174.929 174.600 0.033 0.000 1.320 42 S CA -0.364 57.845 58.200 0.014 0.000 1.058 42 S CB 1.748 64.962 63.200 0.023 0.000 0.882 42 S HN 0.583 nan 8.310 nan 0.000 0.498 43 L N 3.124 124.360 121.223 0.022 0.000 2.270 43 L HA 0.412 4.752 4.340 0.000 0.000 0.286 43 L C -0.497 176.509 176.870 0.226 0.000 1.059 43 L CA -0.421 54.458 54.840 0.064 0.000 0.839 43 L CB 0.319 42.296 42.059 -0.136 0.000 1.221 43 L HN 0.663 nan 8.230 nan 0.000 0.431 44 I N 2.659 123.384 120.570 0.258 0.000 2.291 44 I HA 0.100 4.270 4.170 0.000 0.000 0.292 44 I C 0.825 177.066 176.117 0.208 0.000 1.064 44 I CA -0.081 61.337 61.300 0.198 0.000 1.269 44 I CB 1.224 39.276 38.000 0.088 0.000 1.418 44 I HN 0.527 nan 8.210 nan 0.000 0.485 45 S N 6.329 122.079 115.700 0.084 0.000 2.533 45 S HA 0.272 4.742 4.470 0.000 0.000 0.282 45 S C 0.755 175.232 174.600 -0.206 0.000 1.304 45 S CA -0.258 57.727 58.200 -0.359 0.000 1.063 45 S CB 0.795 63.802 63.200 -0.322 0.000 0.881 45 S HN 0.618 nan 8.310 nan 0.000 0.493 46 L N 3.086 124.197 121.223 -0.188 0.000 2.262 46 L HA 0.468 4.808 4.340 0.000 0.000 0.197 46 L C -0.139 176.667 176.870 -0.107 0.000 1.073 46 L CA 0.348 55.165 54.840 -0.039 0.000 0.800 46 L CB 0.087 42.249 42.059 0.173 0.000 0.987 46 L HN 0.588 nan 8.230 nan 0.000 0.470 47 F N -2.542 117.399 119.950 -0.016 0.000 2.650 47 F HA 0.452 4.979 4.527 0.000 0.000 0.320 47 F C -0.956 174.891 175.800 0.078 0.000 1.091 47 F CA -0.935 57.096 58.000 0.051 0.000 0.962 47 F CB 1.837 40.890 39.000 0.089 0.000 1.363 47 F HN -0.310 nan 8.300 nan 0.000 0.482 48 Y N 2.435 122.841 120.300 0.176 0.000 2.479 48 Y HA 0.705 5.255 4.550 0.000 0.000 0.338 48 Y C -1.936 174.042 175.900 0.130 0.000 1.055 48 Y CA -1.233 56.908 58.100 0.068 0.000 1.023 48 Y CB 1.496 39.948 38.460 -0.013 0.000 1.287 48 Y HN 0.490 nan 8.280 nan 0.000 0.447 49 L N 2.721 123.744 121.223 -0.333 0.000 2.731 49 L HA 0.847 5.187 4.340 0.000 0.000 0.256 49 L C -0.908 175.916 176.870 -0.077 0.000 0.947 49 L CA -0.390 54.425 54.840 -0.041 0.000 0.914 49 L CB 1.203 43.365 42.059 0.172 0.000 1.470 49 L HN 0.583 nan 8.230 nan 0.000 0.421 50 A N 0.306 123.181 122.820 0.091 0.000 2.498 50 A HA 0.758 5.078 4.320 0.000 0.000 0.238 50 A C 0.438 178.110 177.584 0.147 0.000 1.225 50 A CA 0.691 52.825 52.037 0.162 0.000 0.978 50 A CB 0.033 19.091 19.000 0.097 0.000 1.142 50 A HN 1.109 nan 8.150 nan 0.000 0.552 51 S N -1.556 114.218 115.700 0.123 0.000 2.549 51 S HA 0.636 5.106 4.470 0.000 0.000 0.280 51 S C 0.936 175.567 174.600 0.052 0.000 1.109 51 S CA -0.043 58.181 58.200 0.041 0.000 0.905 51 S CB 1.130 64.365 63.200 0.058 0.000 1.081 51 S HN 1.516 nan 8.310 nan 0.000 0.477 52 G N 2.510 111.302 108.800 -0.014 0.000 2.998 52 G HA2 -0.227 3.733 3.960 0.000 0.000 0.855 52 G HA3 -0.227 3.733 3.960 0.000 0.000 0.855 52 G C 0.279 175.215 174.900 0.061 0.000 1.032 52 G CA 1.044 46.148 45.100 0.007 0.000 0.804 52 G HN 1.120 nan 8.290 nan 0.000 0.970 53 T N 1.232 115.815 114.554 0.049 0.000 2.882 53 T HA 0.599 4.949 4.350 0.000 0.000 0.287 53 T C 0.218 174.971 174.700 0.089 0.000 1.014 53 T CA 0.198 62.326 62.100 0.047 0.000 1.049 53 T CB 1.156 70.039 68.868 0.025 0.000 1.001 53 T HN 0.567 nan 8.240 nan 0.000 0.525 54 K N 1.000 121.462 120.400 0.104 0.000 2.587 54 K HA 0.415 4.735 4.320 0.000 0.000 0.276 54 K C -1.450 175.333 176.600 0.306 0.000 0.956 54 K CA -0.874 55.555 56.287 0.237 0.000 0.857 54 K CB 2.613 35.369 32.500 0.426 0.000 1.431 54 K HN 0.895 nan 8.250 nan 0.000 0.420 55 E N 1.114 121.529 120.200 0.358 0.000 2.380 55 E HA 0.429 4.779 4.350 0.000 0.000 0.281 55 E C -1.660 175.066 176.600 0.209 0.000 0.999 55 E CA -1.056 55.545 56.400 0.335 0.000 0.800 55 E CB 1.654 31.439 29.700 0.142 0.000 1.228 55 E HN 0.531 nan 8.360 nan 0.000 0.436 56 N N 1.604 120.423 118.700 0.199 0.000 2.718 56 N HA 0.399 5.139 4.740 0.000 0.000 0.260 56 N C 0.409 175.959 175.510 0.066 0.000 1.089 56 N CA 0.151 53.230 53.050 0.050 0.000 1.021 56 N CB 1.022 39.454 38.487 -0.091 0.000 1.618 56 N HN 1.090 nan 8.380 nan 0.000 0.554 57 G N 2.770 111.596 108.800 0.044 0.000 2.543 57 G HA2 -0.405 3.555 3.960 0.000 0.000 0.286 57 G HA3 -0.405 3.555 3.960 0.000 0.000 0.286 57 G C 0.559 175.496 174.900 0.063 0.000 1.153 57 G CA 1.018 46.144 45.100 0.045 0.000 0.968 57 G HN 1.021 nan 8.290 nan 0.000 0.544 58 R N 0.054 120.600 120.500 0.077 0.000 2.257 58 R HA 0.390 4.730 4.340 0.000 0.000 0.195 58 R C 1.309 177.665 176.300 0.093 0.000 0.921 58 R CA 0.096 56.238 56.100 0.069 0.000 1.069 58 R CB -0.077 30.256 30.300 0.055 0.000 1.115 58 R HN 0.493 nan 8.270 nan 0.000 0.571 59 L N 3.130 124.449 121.223 0.160 0.000 2.380 59 L HA 0.319 4.659 4.340 0.000 0.000 0.273 59 L C -0.270 176.746 176.870 0.243 0.000 1.138 59 L CA 0.094 55.057 54.840 0.205 0.000 0.832 59 L CB 0.540 42.808 42.059 0.349 0.000 1.124 59 L HN 0.094 nan 8.230 nan 0.000 0.454 60 K N 2.219 122.515 120.400 -0.174 0.000 2.581 60 K HA 0.359 4.679 4.320 0.000 0.000 0.249 60 K C -1.037 175.061 176.600 -0.837 0.000 0.966 60 K CA -0.554 55.418 56.287 -0.524 0.000 0.811 60 K CB 2.183 34.580 32.500 -0.172 0.000 1.223 60 K HN 0.652 nan 8.250 nan 0.000 0.438 61 S N 0.799 115.615 115.700 -1.473 0.000 2.489 61 S HA 0.755 5.225 4.470 0.000 0.000 0.291 61 S C -0.299 174.090 174.600 -0.353 0.000 1.151 61 S CA -0.796 56.861 58.200 -0.904 0.000 1.082 61 S CB 1.661 64.352 63.200 -0.848 0.000 1.019 61 S HN 0.652 nan 8.310 nan 0.000 0.492 62 A N 3.008 125.750 122.820 -0.129 0.000 2.319 62 A HA 0.774 5.094 4.320 0.000 0.000 0.310 62 A C -1.192 176.495 177.584 0.171 0.000 1.152 62 A CA -0.641 51.421 52.037 0.041 0.000 0.783 62 A CB 0.675 19.735 19.000 0.099 0.000 1.184 62 A HN 1.072 nan 8.150 nan 0.000 0.474 63 F N 2.332 122.294 119.950 0.021 0.000 2.574 63 F HA 0.672 5.199 4.527 0.000 0.000 0.313 63 F C -1.556 174.281 175.800 0.062 0.000 1.130 63 F CA -1.112 56.915 58.000 0.045 0.000 0.936 63 F CB 1.862 40.899 39.000 0.062 0.000 1.219 63 F HN 0.527 nan 8.300 nan 0.000 0.445 64 D N 2.628 122.884 120.400 -0.240 0.000 2.857 64 D HA 0.254 4.894 4.640 0.000 0.000 0.227 64 D C -1.027 175.074 176.300 -0.333 0.000 1.192 64 D CA -0.184 53.630 54.000 -0.309 0.000 0.857 64 D CB 2.562 43.319 40.800 -0.072 0.000 1.645 64 D HN 0.506 nan 8.370 nan 0.000 0.482 65 S N 1.739 117.247 115.700 -0.319 0.000 3.919 65 S HA 0.255 4.725 4.470 0.000 0.000 0.245 65 S C 0.568 175.124 174.600 -0.073 0.000 1.344 65 S CA -0.353 57.729 58.200 -0.196 0.000 0.896 65 S CB 0.417 63.513 63.200 -0.173 0.000 1.557 65 S HN 0.325 nan 8.310 nan 0.000 0.468 66 K N 0.968 121.349 120.400 -0.032 0.000 2.402 66 K HA 0.280 4.600 4.320 0.000 0.000 0.204 66 K C 0.835 177.445 176.600 0.017 0.000 1.056 66 K CA 0.080 56.365 56.287 -0.003 0.000 1.069 66 K CB 0.497 33.000 32.500 0.005 0.000 0.888 66 K HN 0.587 nan 8.250 nan 0.000 0.546 67 E N -0.749 119.468 120.200 0.029 0.000 2.058 67 E HA 0.097 4.447 4.350 0.000 0.000 0.189 67 E C -0.779 175.881 176.600 0.099 0.000 0.942 67 E CA -0.116 56.322 56.400 0.063 0.000 1.323 67 E CB 0.655 30.402 29.700 0.078 0.000 3.151 67 E HN 0.008 nan 8.360 nan 0.000 0.878 68 R N 0.979 121.527 120.500 0.081 0.000 3.264 68 R HA -0.217 4.123 4.340 0.000 0.000 0.251 68 R C 0.718 177.251 176.300 0.387 0.000 0.971 68 R CA 1.326 57.522 56.100 0.160 0.000 0.658 68 R CB -1.532 28.848 30.300 0.133 0.000 1.095 68 R HN 0.393 nan 8.270 nan 0.000 0.443 69 R N -0.904 119.863 120.500 0.444 0.000 2.526 69 R HA 0.086 4.427 4.340 0.000 0.000 0.346 69 R C -0.460 176.158 176.300 0.531 0.000 0.926 69 R CA -0.350 56.056 56.100 0.509 0.000 1.147 69 R CB 0.603 31.092 30.300 0.315 0.000 1.629 69 R HN 0.218 nan 8.270 nan 0.000 0.516 70 Y N 0.869 121.374 120.300 0.341 0.000 2.457 70 Y HA 0.641 5.191 4.550 0.000 0.000 0.343 70 Y C -1.510 174.567 175.900 0.295 0.000 0.994 70 Y CA -0.800 57.383 58.100 0.139 0.000 1.031 70 Y CB 2.442 40.943 38.460 0.068 0.000 1.246 70 Y HN 0.060 nan 8.280 nan 0.000 0.449 71 S N 3.704 119.174 115.700 -0.384 0.000 2.541 71 S HA 0.829 5.299 4.470 0.000 0.000 0.280 71 S C -1.495 172.899 174.600 -0.344 0.000 1.112 71 S CA -0.318 57.761 58.200 -0.201 0.000 0.925 71 S CB 1.756 64.996 63.200 0.067 0.000 1.067 71 S HN 0.767 nan 8.310 nan 0.000 0.479 72 T N 3.325 117.732 114.554 -0.244 0.000 2.907 72 T HA 0.686 5.036 4.350 0.000 0.000 0.292 72 T C -1.589 172.826 174.700 -0.475 0.000 1.043 72 T CA -0.486 61.396 62.100 -0.363 0.000 1.003 72 T CB 1.395 69.985 68.868 -0.463 0.000 1.084 72 T HN 0.695 nan 8.240 nan 0.000 0.483 73 L N 3.222 123.972 121.223 -0.788 0.000 2.446 73 L HA 0.595 4.935 4.340 0.000 0.000 0.268 73 L C -1.337 175.156 176.870 -0.629 0.000 0.975 73 L CA -0.358 53.927 54.840 -0.924 0.000 0.848 73 L CB 0.762 41.802 42.059 -1.697 0.000 1.225 73 L HN 0.666 nan 8.230 nan 0.000 0.410 74 H N 4.669 123.519 119.070 -0.366 0.000 2.508 74 H HA 0.748 5.304 4.556 0.000 0.000 0.344 74 H C -0.551 174.666 175.328 -0.186 0.000 1.192 74 H CA -0.682 55.228 56.048 -0.230 0.000 1.290 74 H CB 1.427 31.092 29.762 -0.161 0.000 1.571 74 H HN 0.573 nan 8.280 nan 0.000 0.555 75 I N 1.462 122.034 120.570 0.003 0.000 2.499 75 I HA 0.377 4.547 4.170 0.000 0.000 0.288 75 I C -0.421 175.699 176.117 0.005 0.000 1.048 75 I CA -0.912 60.383 61.300 -0.010 0.000 1.062 75 I CB 1.863 39.833 38.000 -0.049 0.000 1.238 75 I HN 0.569 nan 8.210 nan 0.000 0.426 76 R N 3.974 124.481 120.500 0.012 0.000 2.562 76 R HA 0.460 4.800 4.340 0.000 0.000 0.298 76 R C -0.285 176.026 176.300 0.018 0.000 0.961 76 R CA -0.390 55.716 56.100 0.009 0.000 0.881 76 R CB 1.515 31.816 30.300 0.001 0.000 1.159 76 R HN 0.616 nan 8.270 nan 0.000 0.450 77 D N 1.618 122.029 120.400 0.018 0.000 2.911 77 D HA -0.202 4.438 4.640 0.000 0.000 0.227 77 D C -0.423 175.895 176.300 0.030 0.000 1.164 77 D CA 1.129 55.144 54.000 0.024 0.000 0.782 77 D CB -0.784 40.030 40.800 0.023 0.000 1.094 77 D HN 0.973 nan 8.370 nan 0.000 0.425 78 A N 0.602 123.437 122.820 0.026 0.000 2.589 78 A HA 0.031 4.351 4.320 0.000 0.000 0.265 78 A C 0.679 178.285 177.584 0.037 0.000 0.973 78 A CA 1.036 53.089 52.037 0.026 0.000 0.902 78 A CB 0.139 19.143 19.000 0.006 0.000 0.846 78 A HN 0.335 nan 8.150 nan 0.000 0.489 79 Q N 1.939 121.764 119.800 0.042 0.000 2.348 79 Q HA 0.420 4.760 4.340 0.000 0.000 0.271 79 Q C 0.990 177.016 176.000 0.043 0.000 1.067 79 Q CA -0.966 54.863 55.803 0.043 0.000 0.839 79 Q CB 1.502 30.264 28.738 0.040 0.000 1.354 79 Q HN 0.728 nan 8.270 nan 0.000 0.447 80 L N 0.897 122.143 121.223 0.038 0.000 2.151 80 L HA -0.291 4.049 4.340 0.000 0.000 0.219 80 L C 1.658 178.548 176.870 0.032 0.000 1.083 80 L CA 1.835 56.692 54.840 0.028 0.000 0.782 80 L CB -0.703 41.367 42.059 0.018 0.000 0.891 80 L HN 0.759 nan 8.230 nan 0.000 0.439 81 E N -0.954 119.269 120.200 0.038 0.000 2.335 81 E HA -0.075 4.275 4.350 0.000 0.000 0.191 81 E C 0.201 176.843 176.600 0.071 0.000 1.150 81 E CA 0.213 56.639 56.400 0.044 0.000 1.001 81 E CB 0.008 29.729 29.700 0.036 0.000 1.127 81 E HN 0.506 nan 8.360 nan 0.000 0.462 82 D N 0.728 121.183 120.400 0.091 0.000 2.504 82 D HA -0.025 4.615 4.640 0.000 0.000 0.276 82 D C 0.326 176.757 176.300 0.219 0.000 1.073 82 D CA 0.388 54.485 54.000 0.161 0.000 0.905 82 D CB 0.282 41.168 40.800 0.144 0.000 1.350 82 D HN 0.176 nan 8.370 nan 0.000 0.496 83 S N 0.500 116.275 115.700 0.125 0.000 2.554 83 S HA 0.404 4.874 4.470 0.000 0.000 0.290 83 S C 0.691 175.409 174.600 0.197 0.000 1.309 83 S CA 0.292 58.561 58.200 0.116 0.000 1.047 83 S CB 1.174 64.400 63.200 0.043 0.000 0.828 83 S HN 0.391 nan 8.310 nan 0.000 0.509 84 G N 0.671 109.616 108.800 0.242 0.000 2.337 84 G HA2 0.399 4.359 3.960 0.000 0.000 0.298 84 G HA3 0.399 4.359 3.960 0.000 0.000 0.298 84 G C -1.151 173.943 174.900 0.322 0.000 1.335 84 G CA -0.895 44.358 45.100 0.255 0.000 0.875 84 G HN 0.786 nan 8.290 nan 0.000 0.579 85 T N 1.396 116.101 114.554 0.252 0.000 2.728 85 T HA 0.545 4.895 4.350 0.000 0.000 0.296 85 T C -0.828 174.006 174.700 0.223 0.000 0.940 85 T CA 0.182 62.371 62.100 0.148 0.000 1.013 85 T CB 0.337 69.242 68.868 0.061 0.000 0.912 85 T HN 0.316 nan 8.240 nan 0.000 0.484 86 Y N 2.373 122.600 120.300 -0.122 0.000 2.352 86 Y HA 0.637 5.187 4.550 0.000 0.000 0.326 86 Y C -0.147 175.699 175.900 -0.091 0.000 1.166 86 Y CA -1.644 56.503 58.100 0.079 0.000 1.182 86 Y CB 0.766 39.312 38.460 0.144 0.000 1.216 86 Y HN 0.519 nan 8.280 nan 0.000 0.474 87 F N 0.734 120.922 119.950 0.397 0.000 2.588 87 F HA 0.576 5.103 4.527 0.000 0.000 0.310 87 F C -0.320 175.475 175.800 -0.008 0.000 1.082 87 F CA -1.246 56.895 58.000 0.234 0.000 0.929 87 F CB 1.352 40.495 39.000 0.237 0.000 1.254 87 F HN 0.571 nan 8.300 nan 0.000 0.455 88 c N 1.006 119.511 118.600 -0.160 0.000 2.399 88 c HA 1.026 5.596 4.570 0.000 0.000 0.348 88 c C -0.326 173.474 174.090 -0.484 0.000 1.183 88 c CA -0.622 55.177 56.329 -0.884 0.000 2.023 88 c CB 0.647 42.439 42.510 -1.196 0.000 2.361 88 c HN 1.162 nan 8.230 nan 0.000 0.521 89 A N 1.027 123.497 122.820 -0.584 0.000 2.594 89 A HA 0.962 5.282 4.320 0.000 0.000 0.295 89 A C -0.781 176.503 177.584 -0.499 0.000 1.071 89 A CA 0.087 51.784 52.037 -0.566 0.000 0.685 89 A CB 1.141 19.537 19.000 -1.006 0.000 1.285 89 A HN 2.518 nan 8.150 nan 0.000 0.405 90 A N 1.585 124.129 122.820 -0.461 0.000 2.393 90 A HA 0.783 5.103 4.320 0.000 0.000 0.306 90 A C -1.191 176.166 177.584 -0.379 0.000 1.050 90 A CA -0.306 51.403 52.037 -0.547 0.000 0.724 90 A CB 1.091 19.539 19.000 -0.920 0.000 1.248 90 A HN 1.083 nan 8.150 nan 0.000 0.424 91 D N 0.601 120.787 120.400 -0.356 0.000 2.374 91 D HA 0.795 5.435 4.640 0.000 0.000 0.239 91 D C -0.656 175.460 176.300 -0.307 0.000 0.991 91 D CA -0.360 53.480 54.000 -0.266 0.000 0.960 91 D CB 1.914 42.582 40.800 -0.221 0.000 1.284 91 D HN 0.251 nan 8.370 nan 0.000 0.512 92 T N -0.109 114.292 114.554 -0.255 0.000 2.889 92 T HA 0.284 4.634 4.350 0.000 0.000 0.315 92 T C -1.142 173.467 174.700 -0.152 0.000 1.291 92 T CA -0.687 61.262 62.100 -0.251 0.000 1.028 92 T CB 0.665 69.462 68.868 -0.118 0.000 1.235 92 T HN 0.347 nan 8.240 nan 0.000 0.491 93 W N 2.785 124.101 121.300 0.026 0.000 2.385 93 W HA 0.200 4.860 4.660 0.000 0.000 0.336 93 W C 0.792 177.354 176.519 0.072 0.000 1.351 93 W CA 0.020 57.391 57.345 0.044 0.000 1.295 93 W CB 0.016 29.489 29.460 0.020 0.000 1.239 93 W HN 0.586 nan 8.180 nan 0.000 0.565 94 H N 4.139 123.364 119.070 0.258 0.000 2.511 94 H HA 0.470 5.026 4.556 0.000 0.000 0.328 94 H C -0.789 174.598 175.328 0.099 0.000 1.044 94 H CA -0.774 55.350 56.048 0.127 0.000 1.212 94 H CB 0.531 30.340 29.762 0.078 0.000 1.428 94 H HN 0.397 nan 8.280 nan 0.000 0.483 95 I N 5.261 125.578 120.570 -0.422 0.000 2.315 95 I HA 0.128 4.299 4.170 0.000 0.000 0.291 95 I C 0.538 176.270 176.117 -0.641 0.000 1.006 95 I CA -0.374 60.671 61.300 -0.425 0.000 1.265 95 I CB 1.053 38.875 38.000 -0.296 0.000 1.387 95 I HN 0.779 nan 8.210 nan 0.000 0.475 96 S N 4.573 120.015 115.700 -0.431 0.000 2.658 96 S HA 0.022 4.492 4.470 0.000 0.000 0.249 96 S C 0.965 175.459 174.600 -0.177 0.000 1.363 96 S CA -0.323 57.733 58.200 -0.241 0.000 0.964 96 S CB 0.415 63.585 63.200 -0.050 0.000 0.973 96 S HN 0.654 nan 8.310 nan 0.000 0.588 97 E N 0.505 120.676 120.200 -0.047 0.000 2.158 97 E HA 0.070 4.420 4.350 0.000 0.000 0.191 97 E C 1.468 178.096 176.600 0.048 0.000 0.982 97 E CA 0.682 57.075 56.400 -0.011 0.000 0.823 97 E CB -0.355 29.363 29.700 0.029 0.000 0.766 97 E HN 0.704 nan 8.360 nan 0.000 0.468 98 G N 0.070 108.925 108.800 0.092 0.000 2.928 98 G HA2 0.058 4.018 3.960 0.000 0.000 0.163 98 G HA3 0.058 4.018 3.960 0.000 0.000 0.163 98 G C -0.340 174.782 174.900 0.370 0.000 1.573 98 G CA -0.269 44.988 45.100 0.261 0.000 1.084 98 G HN 0.120 nan 8.290 nan 0.000 0.569 99 Y N 0.428 120.708 120.300 -0.032 0.000 2.696 99 Y HA 0.349 4.899 4.550 0.000 0.000 0.255 99 Y C 0.314 176.190 175.900 -0.040 0.000 1.103 99 Y CA -1.190 56.883 58.100 -0.045 0.000 1.126 99 Y CB 0.106 38.541 38.460 -0.042 0.000 1.197 99 Y HN 0.340 nan 8.280 nan 0.000 0.574 100 E N 1.477 121.725 120.200 0.080 0.000 2.265 100 E HA 0.104 4.454 4.350 0.000 0.000 0.272 100 E C -0.168 176.452 176.600 0.033 0.000 1.067 100 E CA -0.091 56.344 56.400 0.058 0.000 0.900 100 E CB 0.762 30.503 29.700 0.067 0.000 1.017 100 E HN 0.265 nan 8.360 nan 0.000 0.431 101 L N 4.533 125.773 121.223 0.028 0.000 2.505 101 L HA 0.084 4.424 4.340 0.000 0.000 0.279 101 L C 0.867 177.835 176.870 0.164 0.000 1.211 101 L CA -0.134 54.719 54.840 0.021 0.000 1.059 101 L CB -0.393 41.603 42.059 -0.106 0.000 1.340 101 L HN 0.643 nan 8.230 nan 0.000 0.447 102 G N 1.729 110.655 108.800 0.209 0.000 2.714 102 G HA2 0.258 4.218 3.960 0.000 0.000 0.197 102 G HA3 0.258 4.218 3.960 0.000 0.000 0.197 102 G C -0.367 174.764 174.900 0.386 0.000 1.449 102 G CA -0.115 45.159 45.100 0.290 0.000 1.065 102 G HN 0.331 nan 8.290 nan 0.000 0.575 103 T N -0.173 114.547 114.554 0.278 0.000 2.937 103 T HA 0.365 4.715 4.350 0.000 0.000 0.297 103 T C -1.110 173.641 174.700 0.084 0.000 0.991 103 T CA -0.629 61.561 62.100 0.150 0.000 0.990 103 T CB 1.216 70.099 68.868 0.025 0.000 0.991 103 T HN 0.329 nan 8.240 nan 0.000 0.440 104 D N 2.769 123.226 120.400 0.095 0.000 2.363 104 D HA 0.189 4.829 4.640 0.000 0.000 0.240 104 D C 0.473 176.733 176.300 -0.066 0.000 1.236 104 D CA -0.136 53.864 54.000 0.001 0.000 0.927 104 D CB 0.856 41.696 40.800 0.066 0.000 1.150 104 D HN 0.696 nan 8.370 nan 0.000 0.458 105 K N 0.099 120.453 120.400 -0.078 0.000 2.494 105 K HA 0.103 4.423 4.320 0.000 0.000 0.273 105 K C -0.158 176.415 176.600 -0.045 0.000 0.970 105 K CA -0.382 55.869 56.287 -0.060 0.000 0.963 105 K CB 0.331 32.799 32.500 -0.055 0.000 0.913 105 K HN 0.105 nan 8.250 nan 0.000 0.502 106 L N 2.723 123.947 121.223 0.002 0.000 2.290 106 L HA 0.207 4.547 4.340 0.000 0.000 0.284 106 L C -1.149 175.792 176.870 0.117 0.000 1.078 106 L CA -0.258 54.597 54.840 0.025 0.000 0.815 106 L CB 1.371 43.503 42.059 0.122 0.000 1.162 106 L HN 0.541 nan 8.230 nan 0.000 0.435 107 V N 6.195 126.111 119.914 0.003 0.000 2.398 107 V HA 0.424 4.544 4.120 0.000 0.000 0.286 107 V C 0.028 176.207 176.094 0.141 0.000 1.026 107 V CA -0.532 61.831 62.300 0.106 0.000 0.868 107 V CB 0.939 32.758 31.823 -0.007 0.000 0.982 107 V HN 0.479 nan 8.190 nan 0.000 0.443 108 F N 2.081 121.999 119.950 -0.053 0.000 2.403 108 F HA 0.854 5.381 4.527 0.000 0.000 0.326 108 F C 1.048 176.895 175.800 0.079 0.000 1.099 108 F CA -0.768 57.233 58.000 0.001 0.000 1.036 108 F CB 0.840 39.812 39.000 -0.046 0.000 1.336 108 F HN 0.570 nan 8.300 nan 0.000 0.497 109 G N -0.994 108.030 108.800 0.372 0.000 2.932 109 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 109 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 109 G C -1.193 173.884 174.900 0.294 0.000 1.336 109 G CA -0.676 44.574 45.100 0.250 0.000 1.056 109 G HN 0.405 nan 8.290 nan 0.000 0.522 110 Q N -1.065 118.835 119.800 0.166 0.000 2.631 110 Q HA 0.478 4.818 4.340 0.000 0.000 0.210 110 Q C 0.583 176.614 176.000 0.052 0.000 1.094 110 Q CA 0.202 56.078 55.803 0.123 0.000 1.055 110 Q CB 0.121 28.894 28.738 0.059 0.000 1.261 110 Q HN 0.645 nan 8.270 nan 0.000 0.615 111 G N -0.582 108.197 108.800 -0.035 0.000 2.335 111 G HA2 0.471 4.431 3.960 0.000 0.000 0.316 111 G HA3 0.471 4.431 3.960 0.000 0.000 0.316 111 G C -0.959 173.826 174.900 -0.190 0.000 1.129 111 G CA -0.572 44.361 45.100 -0.279 0.000 0.899 111 G HN 0.343 nan 8.290 nan 0.000 0.448 112 T N 2.467 116.891 114.554 -0.217 0.000 2.853 112 T HA 0.276 4.626 4.350 0.000 0.000 0.317 112 T C 0.320 174.953 174.700 -0.112 0.000 1.059 112 T CA -0.303 61.728 62.100 -0.114 0.000 0.954 112 T CB 0.515 69.346 68.868 -0.062 0.000 0.994 112 T HN 0.692 nan 8.240 nan 0.000 0.479 113 Q N 2.828 122.573 119.800 -0.091 0.000 2.337 113 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 113 Q C -0.419 175.535 176.000 -0.075 0.000 0.997 113 Q CA -0.765 55.008 55.803 -0.050 0.000 0.925 113 Q CB 0.500 29.221 28.738 -0.029 0.000 1.212 113 Q HN 0.270 nan 8.270 nan 0.000 0.436 114 V N 3.401 123.251 119.914 -0.106 0.000 2.811 114 V HA 0.252 4.372 4.120 0.000 0.000 0.302 114 V C 0.192 176.240 176.094 -0.075 0.000 1.063 114 V CA -0.123 62.071 62.300 -0.176 0.000 1.088 114 V CB 1.338 32.944 31.823 -0.362 0.000 0.982 114 V HN 0.964 nan 8.190 nan 0.000 0.485 115 T N 2.680 117.183 114.554 -0.084 0.000 3.176 115 T HA 0.325 4.675 4.350 0.000 0.000 0.337 115 T C -0.654 174.010 174.700 -0.060 0.000 0.957 115 T CA -0.388 61.679 62.100 -0.055 0.000 1.092 115 T CB 1.039 69.875 68.868 -0.054 0.000 1.018 115 T HN 0.299 nan 8.240 nan 0.000 0.473 116 V N 3.656 123.548 119.914 -0.036 0.000 2.320 116 V HA 0.261 4.381 4.120 0.000 0.000 0.265 116 V C 0.544 176.643 176.094 0.008 0.000 1.048 116 V CA -0.641 61.647 62.300 -0.020 0.000 0.865 116 V CB 0.325 32.148 31.823 0.000 0.000 1.043 116 V HN 0.767 nan 8.190 nan 0.000 0.474 117 E N 6.333 126.550 120.200 0.027 0.000 2.343 117 E HA 0.310 4.660 4.350 0.000 0.000 0.269 117 E C -2.430 174.297 176.600 0.211 0.000 1.047 117 E CA -1.772 54.698 56.400 0.117 0.000 0.874 117 E CB 0.933 30.722 29.700 0.148 0.000 1.033 117 E HN 0.433 nan 8.360 nan 0.000 0.409 118 P HA 0.016 nan 4.420 nan 0.000 0.272 118 P C -0.855 176.573 177.300 0.214 0.000 1.230 118 P CA -0.217 63.006 63.100 0.205 0.000 0.788 118 P CB 0.530 32.355 31.700 0.208 0.000 0.949 119 K N 0.376 120.858 120.400 0.136 0.000 2.440 119 K HA 0.225 4.545 4.320 0.000 0.000 0.270 119 K C 0.081 176.724 176.600 0.073 0.000 0.980 119 K CA 0.161 56.484 56.287 0.059 0.000 0.953 119 K CB -0.101 32.422 32.500 0.038 0.000 0.925 119 K HN 0.430 nan 8.250 nan 0.000 0.497 120 S N 1.903 117.581 115.700 -0.037 0.000 2.448 120 S HA 0.288 4.758 4.470 0.000 0.000 0.320 120 S C -0.701 173.813 174.600 -0.144 0.000 1.071 120 S CA -0.944 57.188 58.200 -0.112 0.000 1.113 120 S CB 1.153 64.262 63.200 -0.150 0.000 0.972 120 S HN 0.587 nan 8.310 nan 0.000 0.465 121 Q N 1.618 121.315 119.800 -0.173 0.000 2.340 121 Q HA 0.395 4.735 4.340 0.000 0.000 0.276 121 Q C -2.899 173.011 176.000 -0.149 0.000 1.048 121 Q CA -2.028 53.700 55.803 -0.125 0.000 0.832 121 Q CB 1.470 30.172 28.738 -0.060 0.000 1.373 121 Q HN 0.403 nan 8.270 nan 0.000 0.409 122 P HA -0.158 nan 4.420 nan 0.000 0.242 122 P C -2.393 174.846 177.300 -0.102 0.000 1.069 122 P CA 0.129 63.169 63.100 -0.101 0.000 0.793 122 P CB -0.272 31.392 31.700 -0.059 0.000 0.679 123 P HA 0.314 nan 4.420 nan 0.000 0.278 123 P C -0.529 176.757 177.300 -0.025 0.000 1.268 123 P CA -0.002 63.043 63.100 -0.091 0.000 0.813 123 P CB 0.530 32.177 31.700 -0.088 0.000 1.180 124 A N -1.258 121.567 122.820 0.008 0.000 2.581 124 A HA 0.569 4.889 4.320 0.000 0.000 0.290 124 A C -1.476 176.124 177.584 0.026 0.000 1.119 124 A CA -0.717 51.334 52.037 0.023 0.000 0.670 124 A CB 1.076 20.100 19.000 0.040 0.000 1.280 124 A HN 0.377 nan 8.150 nan 0.000 0.425 125 K N 1.054 121.475 120.400 0.035 0.000 2.213 125 K HA 0.513 4.833 4.320 0.000 0.000 0.270 125 K C -2.634 174.001 176.600 0.058 0.000 1.002 125 K CA -1.484 54.824 56.287 0.034 0.000 0.868 125 K CB 0.978 33.502 32.500 0.041 0.000 1.093 125 K HN 0.350 nan 8.250 nan 0.000 0.454 126 P HA -0.028 nan 4.420 nan 0.000 0.264 126 P C -0.872 176.371 177.300 -0.095 0.000 1.229 126 P CA -0.123 62.987 63.100 0.017 0.000 0.780 126 P CB 0.307 31.970 31.700 -0.063 0.000 0.808 127 S N 2.585 118.148 115.700 -0.228 0.000 2.409 127 S HA 0.321 4.791 4.470 0.000 0.000 0.308 127 S C 0.335 174.137 174.600 -1.329 0.000 1.080 127 S CA -0.818 56.918 58.200 -0.774 0.000 1.081 127 S CB -0.016 62.882 63.200 -0.503 0.000 1.009 127 S HN 0.098 nan 8.310 nan 0.000 0.502 128 V N 3.632 122.749 119.914 -1.329 0.000 3.237 128 V HA 0.412 4.532 4.120 0.000 0.000 0.305 128 V C -0.092 175.186 176.094 -1.360 0.000 1.096 128 V CA 0.030 61.733 62.300 -0.994 0.000 1.130 128 V CB -0.087 31.453 31.823 -0.471 0.000 1.048 128 V HN 0.853 nan 8.190 nan 0.000 0.484 129 F N 0.648 120.495 119.950 -0.171 0.000 2.664 129 F HA 0.625 5.152 4.527 0.000 0.000 0.317 129 F C -0.217 175.551 175.800 -0.052 0.000 1.108 129 F CA -0.853 57.081 58.000 -0.109 0.000 0.957 129 F CB 1.644 40.596 39.000 -0.081 0.000 1.365 129 F HN 0.160 nan 8.300 nan 0.000 0.475 130 I N 2.404 123.082 120.570 0.179 0.000 2.377 130 I HA 0.724 4.894 4.170 0.000 0.000 0.293 130 I C -0.274 175.890 176.117 0.078 0.000 0.987 130 I CA -0.496 60.859 61.300 0.092 0.000 1.185 130 I CB 1.591 39.631 38.000 0.068 0.000 1.341 130 I HN 0.630 nan 8.210 nan 0.000 0.455 131 M N 4.751 124.385 119.600 0.057 0.000 2.164 131 M HA 0.810 5.290 4.480 0.000 0.000 0.260 131 M C -0.676 175.647 176.300 0.039 0.000 0.974 131 M CA -0.702 54.626 55.300 0.047 0.000 1.020 131 M CB 1.105 33.738 32.600 0.054 0.000 1.903 131 M HN 0.698 nan 8.290 nan 0.000 0.469 132 K N 1.689 122.109 120.400 0.033 0.000 2.625 132 K HA 0.927 5.247 4.320 0.000 0.000 0.284 132 K C -1.231 175.386 176.600 0.029 0.000 0.984 132 K CA -0.200 56.107 56.287 0.033 0.000 0.865 132 K CB 1.208 33.722 32.500 0.023 0.000 1.468 132 K HN 2.473 nan 8.250 nan 0.000 0.407 133 N N -0.453 118.265 118.700 0.031 0.000 4.647 133 N HA 0.457 5.197 4.740 0.000 0.000 0.168 133 N C -0.198 175.326 175.510 0.023 0.000 1.199 133 N CA 1.266 54.331 53.050 0.024 0.000 0.960 133 N CB 0.576 39.075 38.487 0.021 0.000 1.638 133 N HN 2.178 nan 8.380 nan 0.000 0.911 134 G N 2.762 111.576 108.800 0.022 0.000 2.898 134 G HA2 0.058 4.018 3.960 0.000 0.000 0.267 134 G HA3 0.058 4.018 3.960 0.000 0.000 0.267 134 G C 0.559 175.469 174.900 0.018 0.000 1.061 134 G CA 0.717 45.828 45.100 0.018 0.000 1.230 134 G HN 1.891 nan 8.290 nan 0.000 0.569 135 T N -1.657 112.911 114.554 0.023 0.000 4.881 135 T HA -0.280 4.070 4.350 0.000 0.000 0.318 135 T C 0.332 175.043 174.700 0.018 0.000 1.054 135 T CA 1.671 63.780 62.100 0.015 0.000 2.138 135 T CB -1.461 67.400 68.868 -0.011 0.000 2.039 135 T HN 1.338 nan 8.240 nan 0.000 0.926 136 N N 0.153 118.880 118.700 0.044 0.000 2.371 136 N HA 0.601 5.341 4.740 0.000 0.000 0.291 136 N C -1.035 174.526 175.510 0.085 0.000 1.053 136 N CA -0.497 52.585 53.050 0.054 0.000 0.870 136 N CB 2.545 41.051 38.487 0.031 0.000 1.503 136 N HN 0.169 nan 8.380 nan 0.000 0.485 137 V N 0.257 120.250 119.914 0.131 0.000 2.686 137 V HA 0.899 5.019 4.120 0.000 0.000 0.306 137 V C -0.752 175.400 176.094 0.096 0.000 1.065 137 V CA -0.868 61.492 62.300 0.100 0.000 0.894 137 V CB 1.787 33.652 31.823 0.070 0.000 1.004 137 V HN 0.842 nan 8.190 nan 0.000 0.424 138 A N 2.678 125.535 122.820 0.061 0.000 2.466 138 A HA 0.621 4.941 4.320 0.000 0.000 0.284 138 A C -0.511 177.103 177.584 0.051 0.000 1.049 138 A CA -0.359 51.718 52.037 0.067 0.000 0.760 138 A CB 1.080 20.127 19.000 0.078 0.000 1.274 138 A HN 1.019 nan 8.150 nan 0.000 0.412 139 c N 2.795 121.418 118.600 0.039 0.000 2.705 139 c HA 0.725 5.295 4.570 0.000 0.000 0.365 139 c C 0.102 174.229 174.090 0.062 0.000 1.353 139 c CA 0.076 56.423 56.329 0.031 0.000 2.339 139 c CB -0.636 41.874 42.510 0.001 0.000 2.576 139 c HN 0.717 nan 8.230 nan 0.000 0.716 140 L N 3.127 124.393 121.223 0.071 0.000 2.359 140 L HA 0.894 5.234 4.340 0.000 0.000 0.256 140 L C -1.115 175.811 176.870 0.094 0.000 1.026 140 L CA -0.815 54.109 54.840 0.141 0.000 0.828 140 L CB 1.726 43.934 42.059 0.249 0.000 1.406 140 L HN 0.387 nan 8.230 nan 0.000 0.413 141 V N -0.627 119.405 119.914 0.196 0.000 2.852 141 V HA 0.587 4.707 4.120 0.000 0.000 0.300 141 V C -0.397 175.911 176.094 0.356 0.000 1.205 141 V CA -0.856 61.530 62.300 0.144 0.000 0.940 141 V CB 1.535 33.411 31.823 0.089 0.000 1.047 141 V HN 0.797 nan 8.190 nan 0.000 0.429 142 K N 1.585 122.193 120.400 0.346 0.000 2.389 142 K HA 0.629 4.949 4.320 0.000 0.000 0.261 142 K C -0.121 176.621 176.600 0.237 0.000 1.014 142 K CA -0.289 56.214 56.287 0.359 0.000 0.920 142 K CB 0.285 33.108 32.500 0.537 0.000 1.149 142 K HN 0.955 nan 8.250 nan 0.000 0.444 143 D N 1.633 122.120 120.400 0.146 0.000 3.437 143 D HA -0.163 4.477 4.640 0.000 0.000 0.243 143 D C -0.091 176.267 176.300 0.096 0.000 1.104 143 D CA 1.445 55.470 54.000 0.042 0.000 1.009 143 D CB -1.971 38.868 40.800 0.066 0.000 0.937 143 D HN 0.662 nan 8.370 nan 0.000 0.417 144 F N -1.450 118.539 119.950 0.064 0.000 2.656 144 F HA 0.709 5.236 4.527 0.000 0.000 0.394 144 F C 1.056 176.877 175.800 0.036 0.000 1.168 144 F CA -1.252 56.747 58.000 -0.001 0.000 1.135 144 F CB 0.264 39.223 39.000 -0.067 0.000 1.480 144 F HN -0.018 nan 8.300 nan 0.000 0.500 145 Y N 0.468 120.841 120.300 0.121 0.000 2.837 145 Y HA 0.497 5.047 4.550 0.000 0.000 0.212 145 Y C -2.276 173.454 175.900 -0.284 0.000 0.997 145 Y CA -0.436 57.607 58.100 -0.094 0.000 1.530 145 Y CB -0.704 37.732 38.460 -0.041 0.000 1.272 145 Y HN 0.269 nan 8.280 nan 0.000 0.480 146 P HA 0.078 nan 4.420 nan 0.000 0.269 146 P C -0.036 177.171 177.300 -0.156 0.000 1.215 146 P CA 0.484 63.422 63.100 -0.269 0.000 0.780 146 P CB 0.658 32.434 31.700 0.128 0.000 0.898 147 K N 0.654 120.950 120.400 -0.173 0.000 2.280 147 K HA -0.114 4.206 4.320 0.000 0.000 0.202 147 K C 0.187 176.869 176.600 0.135 0.000 1.047 147 K CA 0.832 57.227 56.287 0.180 0.000 0.942 147 K CB -0.028 32.600 32.500 0.215 0.000 0.739 147 K HN 0.561 nan 8.250 nan 0.000 0.457 148 E N 1.236 121.442 120.200 0.010 0.000 2.383 148 E HA 0.013 4.363 4.350 0.000 0.000 0.257 148 E C -1.121 175.418 176.600 -0.102 0.000 1.079 148 E CA 0.108 56.448 56.400 -0.100 0.000 0.934 148 E CB 0.671 30.215 29.700 -0.260 0.000 0.978 148 E HN -0.134 nan 8.360 nan 0.000 0.462 149 V N 2.804 122.695 119.914 -0.038 0.000 3.108 149 V HA 0.211 4.331 4.120 0.000 0.000 0.287 149 V C -0.880 175.198 176.094 -0.026 0.000 1.436 149 V CA -0.846 61.434 62.300 -0.034 0.000 1.001 149 V CB 2.845 34.614 31.823 -0.089 0.000 1.141 149 V HN 0.620 nan 8.190 nan 0.000 0.443 150 T N 4.387 118.923 114.554 -0.030 0.000 2.985 150 T HA 0.541 4.891 4.350 0.000 0.000 0.315 150 T C -0.447 174.243 174.700 -0.017 0.000 1.001 150 T CA -0.174 61.919 62.100 -0.012 0.000 1.016 150 T CB 0.848 69.714 68.868 -0.004 0.000 0.993 150 T HN 0.439 nan 8.240 nan 0.000 0.454 151 I N 3.211 123.773 120.570 -0.013 0.000 2.293 151 I HA 0.143 4.313 4.170 0.000 0.000 0.299 151 I C 0.985 177.096 176.117 -0.009 0.000 1.153 151 I CA -0.140 61.149 61.300 -0.018 0.000 1.302 151 I CB 0.034 38.029 38.000 -0.008 0.000 1.460 151 I HN 0.547 nan 8.210 nan 0.000 0.552 152 S N 6.563 122.254 115.700 -0.015 0.000 2.606 152 S HA 0.544 5.014 4.470 0.000 0.000 0.257 152 S C -0.049 174.516 174.600 -0.058 0.000 1.327 152 S CA -0.173 58.013 58.200 -0.024 0.000 0.984 152 S CB 0.827 64.013 63.200 -0.023 0.000 0.941 152 S HN 0.386 nan 8.310 nan 0.000 0.576 153 L N 0.511 121.682 121.223 -0.086 0.000 2.466 153 L HA 0.539 4.879 4.340 0.000 0.000 0.258 153 L C -0.645 176.116 176.870 -0.182 0.000 0.973 153 L CA -0.588 54.154 54.840 -0.163 0.000 0.826 153 L CB 2.067 43.992 42.059 -0.223 0.000 1.372 153 L HN 0.477 nan 8.230 nan 0.000 0.409 154 R N 1.365 121.731 120.500 -0.223 0.000 2.487 154 R HA 0.472 4.812 4.340 0.000 0.000 0.288 154 R C -1.028 175.152 176.300 -0.199 0.000 1.394 154 R CA -0.197 55.794 56.100 -0.182 0.000 1.155 154 R CB 1.996 32.200 30.300 -0.159 0.000 1.156 154 R HN 0.579 nan 8.270 nan 0.000 0.553 155 S N 0.024 115.605 115.700 -0.199 0.000 2.638 155 S HA 0.351 4.821 4.470 0.000 0.000 0.302 155 S C 1.090 175.675 174.600 -0.026 0.000 1.096 155 S CA -0.483 57.631 58.200 -0.144 0.000 0.953 155 S CB 1.669 64.722 63.200 -0.245 0.000 1.107 155 S HN 0.502 nan 8.310 nan 0.000 0.503 156 S N 2.537 118.243 115.700 0.009 0.000 2.371 156 S HA 0.276 4.746 4.470 0.000 0.000 0.219 156 S C 0.127 174.756 174.600 0.049 0.000 1.040 156 S CA 0.198 58.411 58.200 0.021 0.000 0.958 156 S CB -0.495 62.713 63.200 0.013 0.000 0.860 156 S HN 0.673 nan 8.310 nan 0.000 0.487 157 K N 3.093 123.537 120.400 0.073 0.000 2.334 157 K HA 0.317 4.637 4.320 0.000 0.000 0.265 157 K C -0.719 175.947 176.600 0.110 0.000 1.039 157 K CA -0.432 55.895 56.287 0.067 0.000 0.920 157 K CB 1.254 33.778 32.500 0.039 0.000 1.160 157 K HN 0.479 nan 8.250 nan 0.000 0.451 158 K N 3.637 124.092 120.400 0.091 0.000 2.098 158 K HA 0.549 4.869 4.320 0.000 0.000 0.261 158 K C -0.324 176.229 176.600 -0.079 0.000 0.987 158 K CA -0.553 55.775 56.287 0.068 0.000 0.916 158 K CB 1.187 33.756 32.500 0.115 0.000 1.039 158 K HN 0.354 nan 8.250 nan 0.000 0.455 159 I N 0.228 120.655 120.570 -0.239 0.000 3.458 159 I HA 0.185 4.355 4.170 0.000 0.000 0.316 159 I C -0.283 175.663 176.117 -0.285 0.000 1.202 159 I CA -1.792 59.363 61.300 -0.242 0.000 0.929 159 I CB 1.983 39.815 38.000 -0.281 0.000 1.340 159 I HN 0.319 nan 8.210 nan 0.000 0.481 160 V N 1.694 121.475 119.914 -0.222 0.000 3.032 160 V HA -0.017 4.103 4.120 0.000 0.000 0.307 160 V C 0.271 176.204 176.094 -0.268 0.000 1.097 160 V CA 0.058 62.257 62.300 -0.168 0.000 1.191 160 V CB 0.152 31.924 31.823 -0.085 0.000 0.964 160 V HN 0.840 nan 8.190 nan 0.000 0.494 161 E N 3.301 123.441 120.200 -0.101 0.000 2.243 161 E HA 0.655 5.005 4.350 0.000 0.000 0.260 161 E C -1.000 175.715 176.600 0.193 0.000 0.985 161 E CA -0.758 55.618 56.400 -0.040 0.000 0.858 161 E CB 1.835 31.592 29.700 0.094 0.000 1.210 161 E HN 0.460 nan 8.360 nan 0.000 0.411 162 F N -0.355 119.610 119.950 0.025 0.000 2.712 162 F HA 0.291 4.818 4.527 0.000 0.000 0.367 162 F C -0.080 175.741 175.800 0.034 0.000 1.132 162 F CA -1.479 56.535 58.000 0.023 0.000 1.066 162 F CB 1.988 41.000 39.000 0.020 0.000 1.416 162 F HN 0.397 nan 8.300 nan 0.000 0.515 163 D N 1.219 121.726 120.400 0.178 0.000 2.264 163 D HA 0.284 4.924 4.640 0.000 0.000 0.249 163 D C -1.998 174.364 176.300 0.104 0.000 1.070 163 D CA -1.029 53.024 54.000 0.089 0.000 0.912 163 D CB 0.839 41.644 40.800 0.008 0.000 1.193 163 D HN 0.072 nan 8.370 nan 0.000 0.427 164 P HA 0.447 nan 4.420 nan 0.000 0.341 164 P C -1.174 176.173 177.300 0.078 0.000 1.407 164 P CA -0.359 62.797 63.100 0.092 0.000 0.837 164 P CB 0.413 32.166 31.700 0.088 0.000 2.024 165 A N -0.742 122.128 122.820 0.084 0.000 1.957 165 A HA 0.363 4.683 4.320 0.000 0.000 0.286 165 A C -1.184 176.455 177.584 0.092 0.000 0.993 165 A CA -0.412 51.668 52.037 0.071 0.000 0.961 165 A CB -0.704 18.331 19.000 0.059 0.000 1.207 165 A HN 0.244 nan 8.150 nan 0.000 0.340 166 I N 3.701 124.328 120.570 0.094 0.000 2.328 166 I HA 0.420 4.590 4.170 0.000 0.000 0.287 166 I C 0.464 176.579 176.117 -0.002 0.000 1.012 166 I CA -0.726 60.646 61.300 0.119 0.000 1.195 166 I CB 1.417 39.548 38.000 0.220 0.000 1.350 166 I HN 0.413 nan 8.210 nan 0.000 0.464 167 V N 6.882 126.783 119.914 -0.022 0.000 3.871 167 V HA 0.413 4.533 4.120 0.000 0.000 0.274 167 V C 0.137 176.101 176.094 -0.216 0.000 1.104 167 V CA -0.633 61.610 62.300 -0.096 0.000 0.852 167 V CB 1.472 33.269 31.823 -0.043 0.000 1.222 167 V HN 0.460 nan 8.190 nan 0.000 0.420 168 I N 1.049 121.500 120.570 -0.199 0.000 2.493 168 I HA 0.272 4.442 4.170 0.000 0.000 0.279 168 I C 0.410 176.453 176.117 -0.123 0.000 1.045 168 I CA -0.231 60.920 61.300 -0.248 0.000 1.106 168 I CB 1.629 39.463 38.000 -0.276 0.000 1.216 168 I HN 0.719 nan 8.210 nan 0.000 0.459 169 S N 5.636 121.278 115.700 -0.096 0.000 2.586 169 S HA 0.134 4.604 4.470 0.000 0.000 0.256 169 S C -1.811 172.773 174.600 -0.026 0.000 1.392 169 S CA -0.373 57.801 58.200 -0.044 0.000 0.983 169 S CB 0.043 63.226 63.200 -0.028 0.000 0.897 169 S HN 0.386 nan 8.310 nan 0.000 0.566 170 P HA -0.042 nan 4.420 nan 0.000 0.213 170 P C 2.151 179.456 177.300 0.008 0.000 1.170 170 P CA 1.725 64.824 63.100 -0.002 0.000 0.889 170 P CB -0.389 31.312 31.700 0.001 0.000 0.782 171 S N -1.221 114.488 115.700 0.015 0.000 2.409 171 S HA -0.175 4.295 4.470 0.000 0.000 0.237 171 S C 1.792 176.413 174.600 0.034 0.000 1.060 171 S CA 1.881 60.096 58.200 0.025 0.000 1.052 171 S CB -1.569 61.650 63.200 0.031 0.000 0.871 171 S HN 0.373 nan 8.310 nan 0.000 0.465 172 G N -0.045 108.775 108.800 0.033 0.000 2.370 172 G HA2 -0.058 3.902 3.960 0.000 0.000 0.174 172 G HA3 -0.058 3.902 3.960 0.000 0.000 0.174 172 G C -0.058 174.893 174.900 0.086 0.000 1.002 172 G CA -0.161 44.973 45.100 0.056 0.000 0.730 172 G HN 0.589 nan 8.290 nan 0.000 0.497 173 K N -0.341 120.091 120.400 0.054 0.000 2.177 173 K HA 0.687 5.007 4.320 0.000 0.000 0.238 173 K C -0.248 176.343 176.600 -0.014 0.000 1.015 173 K CA -0.876 55.440 56.287 0.047 0.000 0.922 173 K CB 0.811 33.301 32.500 -0.018 0.000 1.127 173 K HN 0.024 nan 8.250 nan 0.000 0.469 174 Y N 0.155 120.097 120.300 -0.595 0.000 2.289 174 Y HA 0.299 4.849 4.550 0.000 0.000 0.332 174 Y C 0.442 175.738 175.900 -1.007 0.000 1.324 174 Y CA -0.666 56.972 58.100 -0.769 0.000 1.478 174 Y CB 1.215 39.130 38.460 -0.908 0.000 1.378 174 Y HN 0.508 nan 8.280 nan 0.000 0.558 175 S N -1.135 114.353 115.700 -0.352 0.000 2.636 175 S HA 0.910 5.380 4.470 0.000 0.000 0.268 175 S C -1.461 173.361 174.600 0.370 0.000 1.159 175 S CA -0.434 57.855 58.200 0.147 0.000 0.815 175 S CB 2.043 65.290 63.200 0.079 0.000 1.130 175 S HN 0.941 nan 8.310 nan 0.000 0.471 176 A N 0.181 123.222 122.820 0.369 0.000 2.522 176 A HA 0.692 5.012 4.320 0.000 0.000 0.294 176 A C -2.202 175.485 177.584 0.173 0.000 1.001 176 A CA -0.599 51.589 52.037 0.252 0.000 0.642 176 A CB 0.539 19.724 19.000 0.308 0.000 1.326 176 A HN 0.965 nan 8.150 nan 0.000 0.435 177 V N 0.854 120.844 119.914 0.127 0.000 2.760 177 V HA 0.611 4.731 4.120 0.000 0.000 0.309 177 V C -0.335 175.817 176.094 0.096 0.000 1.077 177 V CA -0.627 61.734 62.300 0.102 0.000 0.910 177 V CB 2.083 33.961 31.823 0.091 0.000 1.008 177 V HN 0.895 nan 8.190 nan 0.000 0.424 178 K N 3.781 124.234 120.400 0.088 0.000 2.425 178 K HA 0.564 4.884 4.320 0.000 0.000 0.259 178 K C -0.809 175.860 176.600 0.115 0.000 0.978 178 K CA -0.687 55.660 56.287 0.099 0.000 0.883 178 K CB 1.397 33.945 32.500 0.080 0.000 1.110 178 K HN 0.563 nan 8.250 nan 0.000 0.436 179 L N 2.843 124.152 121.223 0.144 0.000 2.473 179 L HA 0.423 4.763 4.340 0.000 0.000 0.268 179 L C 0.004 176.968 176.870 0.157 0.000 1.215 179 L CA 1.064 55.995 54.840 0.153 0.000 0.823 179 L CB 1.017 43.200 42.059 0.207 0.000 1.099 179 L HN 0.768 nan 8.230 nan 0.000 0.483 180 G N 3.043 111.924 108.800 0.135 0.000 2.455 180 G HA2 0.401 4.361 3.960 0.000 0.000 0.298 180 G HA3 0.401 4.361 3.960 0.000 0.000 0.298 180 G C -1.741 173.237 174.900 0.131 0.000 1.349 180 G CA -0.756 44.474 45.100 0.217 0.000 1.220 180 G HN 0.592 nan 8.290 nan 0.000 0.598 181 Q N 2.139 121.780 119.800 -0.265 0.000 2.423 181 Q HA 0.592 4.932 4.340 0.000 0.000 0.235 181 Q C -0.838 174.915 176.000 -0.411 0.000 1.100 181 Q CA -0.254 55.396 55.803 -0.256 0.000 0.908 181 Q CB 0.857 29.396 28.738 -0.332 0.000 1.312 181 Q HN 0.624 nan 8.270 nan 0.000 0.497 182 Y N 0.104 120.363 120.300 -0.069 0.000 2.968 182 Y HA 0.774 5.324 4.550 0.000 0.000 0.316 182 Y C 1.118 176.995 175.900 -0.038 0.000 1.359 182 Y CA -0.845 57.224 58.100 -0.052 0.000 1.107 182 Y CB 0.621 39.057 38.460 -0.041 0.000 1.374 182 Y HN 0.499 nan 8.280 nan 0.000 0.621 183 G N -0.970 107.931 108.800 0.169 0.000 3.110 183 G HA2 0.313 4.273 3.960 0.000 0.000 0.207 183 G HA3 0.313 4.273 3.960 0.000 0.000 0.207 183 G C -1.000 173.938 174.900 0.064 0.000 1.841 183 G CA -0.157 44.990 45.100 0.078 0.000 0.751 183 G HN 0.628 nan 8.290 nan 0.000 0.771 184 D N 0.149 120.574 120.400 0.042 0.000 2.708 184 D HA -0.129 4.511 4.640 0.000 0.000 0.236 184 D C 0.451 176.762 176.300 0.018 0.000 1.146 184 D CA 0.803 54.816 54.000 0.022 0.000 0.662 184 D CB -1.533 39.272 40.800 0.009 0.000 1.059 184 D HN 0.258 nan 8.370 nan 0.000 0.428 185 S N 1.433 117.145 115.700 0.019 0.000 3.723 185 S HA -0.189 4.281 4.470 0.000 0.000 0.440 185 S C 0.692 175.299 174.600 0.012 0.000 0.901 185 S CA 0.446 58.656 58.200 0.016 0.000 1.831 185 S CB -0.203 63.005 63.200 0.012 0.000 1.036 185 S HN 0.544 nan 8.310 nan 0.000 0.614 186 N N 1.002 119.710 118.700 0.013 0.000 2.471 186 N HA -0.208 4.532 4.740 0.000 0.000 0.286 186 N C 0.352 175.867 175.510 0.007 0.000 1.327 186 N CA 0.950 54.006 53.050 0.011 0.000 0.657 186 N CB -0.986 37.508 38.487 0.011 0.000 0.901 186 N HN 0.860 nan 8.380 nan 0.000 0.531 187 S N -0.600 115.102 115.700 0.004 0.000 2.571 187 S HA -0.007 4.463 4.470 0.000 0.000 0.205 187 S C 0.442 175.035 174.600 -0.012 0.000 0.865 187 S CA 0.588 58.787 58.200 -0.002 0.000 1.315 187 S CB -0.172 63.026 63.200 -0.003 0.000 0.952 187 S HN 0.275 nan 8.310 nan 0.000 0.363 188 V N 2.949 122.850 119.914 -0.023 0.000 3.221 188 V HA 0.184 4.304 4.120 0.000 0.000 0.253 188 V C 0.551 176.618 176.094 -0.044 0.000 1.630 188 V CA 1.326 63.596 62.300 -0.050 0.000 1.549 188 V CB -0.288 31.500 31.823 -0.059 0.000 1.018 188 V HN 0.823 nan 8.190 nan 0.000 0.534 189 T N 0.762 115.273 114.554 -0.072 0.000 2.853 189 T HA 0.448 4.798 4.350 0.000 0.000 0.311 189 T C -0.875 173.775 174.700 -0.083 0.000 1.307 189 T CA -0.351 61.715 62.100 -0.055 0.000 1.019 189 T CB 1.795 70.631 68.868 -0.053 0.000 1.264 189 T HN 1.030 nan 8.240 nan 0.000 0.497 190 c N 2.148 120.715 118.600 -0.055 0.000 2.667 190 c HA 0.927 5.497 4.570 0.000 0.000 0.323 190 c C -0.837 173.224 174.090 -0.048 0.000 1.214 190 c CA -0.223 56.069 56.329 -0.063 0.000 1.721 190 c CB 0.624 43.108 42.510 -0.043 0.000 2.275 190 c HN 0.996 nan 8.230 nan 0.000 0.491 191 S N 2.818 118.487 115.700 -0.052 0.000 2.575 191 S HA 0.777 5.247 4.470 0.000 0.000 0.278 191 S C -1.315 173.297 174.600 0.020 0.000 1.139 191 S CA -0.616 57.584 58.200 -0.000 0.000 0.954 191 S CB 1.249 64.383 63.200 -0.110 0.000 1.054 191 S HN 0.793 nan 8.310 nan 0.000 0.483 192 V N 2.271 122.220 119.914 0.058 0.000 2.823 192 V HA 0.644 4.764 4.120 0.000 0.000 0.312 192 V C -0.623 175.493 176.094 0.036 0.000 1.072 192 V CA -0.645 61.662 62.300 0.011 0.000 0.937 192 V CB 1.910 33.700 31.823 -0.054 0.000 1.013 192 V HN 0.982 nan 8.190 nan 0.000 0.430 193 Q N 3.445 123.259 119.800 0.025 0.000 2.290 193 Q HA 0.490 4.830 4.340 0.000 0.000 0.269 193 Q C -1.690 174.351 176.000 0.069 0.000 1.016 193 Q CA -0.556 55.274 55.803 0.044 0.000 0.754 193 Q CB 1.336 30.094 28.738 0.033 0.000 1.247 193 Q HN 0.938 nan 8.270 nan 0.000 0.451 194 H N 4.777 123.824 119.070 -0.038 0.000 3.017 194 H HA 0.242 4.798 4.556 0.000 0.000 0.340 194 H C -0.832 174.494 175.328 -0.004 0.000 1.014 194 H CA -0.110 55.917 56.048 -0.034 0.000 1.341 194 H CB 1.148 30.864 29.762 -0.076 0.000 1.739 194 H HN 0.937 nan 8.280 nan 0.000 0.506 195 N N 3.459 122.171 118.700 0.021 0.000 2.780 195 N HA -0.271 4.469 4.740 0.000 0.000 0.247 195 N C 0.512 176.076 175.510 0.090 0.000 1.076 195 N CA 2.240 55.356 53.050 0.111 0.000 0.688 195 N CB -1.436 37.282 38.487 0.384 0.000 0.957 195 N HN 1.106 nan 8.380 nan 0.000 0.551 196 S N -3.308 112.417 115.700 0.041 0.000 3.011 196 S HA -0.288 4.183 4.470 0.000 0.000 0.278 196 S C -0.245 174.376 174.600 0.034 0.000 1.300 196 S CA 1.727 59.945 58.200 0.029 0.000 1.248 196 S CB -0.985 62.227 63.200 0.020 0.000 1.517 196 S HN 0.504 nan 8.310 nan 0.000 0.685 197 E N 1.599 121.835 120.200 0.059 0.000 2.151 197 E HA 0.623 4.973 4.350 0.000 0.000 0.275 197 E C -0.201 176.421 176.600 0.036 0.000 0.936 197 E CA -0.252 56.170 56.400 0.037 0.000 0.777 197 E CB 1.789 31.512 29.700 0.039 0.000 1.108 197 E HN 0.391 nan 8.360 nan 0.000 0.401 198 T N 1.155 115.714 114.554 0.007 0.000 2.943 198 T HA 0.552 4.902 4.350 0.000 0.000 0.284 198 T C -0.425 174.269 174.700 -0.011 0.000 1.015 198 T CA -0.533 61.578 62.100 0.018 0.000 1.042 198 T CB 1.238 70.128 68.868 0.037 0.000 1.055 198 T HN 0.107 nan 8.240 nan 0.000 0.500 199 V N 2.707 122.652 119.914 0.051 0.000 2.567 199 V HA 0.290 4.410 4.120 0.000 0.000 0.298 199 V C -0.749 175.480 176.094 0.225 0.000 1.047 199 V CA -0.905 61.446 62.300 0.084 0.000 0.880 199 V CB 1.325 33.231 31.823 0.139 0.000 1.009 199 V HN 0.926 nan 8.190 nan 0.000 0.429 200 H N 2.481 121.595 119.070 0.073 0.000 2.620 200 H HA 0.144 4.700 4.556 0.000 0.000 0.313 200 H C 1.347 176.784 175.328 0.183 0.000 1.075 200 H CA 0.069 56.159 56.048 0.069 0.000 1.397 200 H CB 1.602 31.375 29.762 0.019 0.000 1.446 200 H HN 0.811 nan 8.280 nan 0.000 0.493 201 S N 1.797 117.639 115.700 0.236 0.000 2.420 201 S HA -0.211 4.259 4.470 0.000 0.000 0.237 201 S C 1.785 176.571 174.600 0.311 0.000 1.023 201 S CA 1.712 60.032 58.200 0.200 0.000 0.991 201 S CB -0.400 62.820 63.200 0.034 0.000 0.792 201 S HN 0.632 nan 8.310 nan 0.000 0.488 202 T N 2.432 117.117 114.554 0.218 0.000 2.788 202 T HA -0.097 4.253 4.350 0.000 0.000 0.268 202 T C 1.259 176.033 174.700 0.124 0.000 1.044 202 T CA 1.471 63.663 62.100 0.154 0.000 1.139 202 T CB -0.637 68.298 68.868 0.112 0.000 0.867 202 T HN 0.485 nan 8.240 nan 0.000 0.454 203 D N 0.392 120.833 120.400 0.069 0.000 2.357 203 D HA -0.070 4.570 4.640 0.000 0.000 0.216 203 D C 0.999 177.021 176.300 -0.462 0.000 0.973 203 D CA 0.973 54.818 54.000 -0.258 0.000 0.912 203 D CB -0.082 40.423 40.800 -0.492 0.000 0.900 203 D HN 0.479 nan 8.370 nan 0.000 0.501 204 F N 0.439 120.383 119.950 -0.010 0.000 2.680 204 F HA 0.187 4.714 4.527 0.000 0.000 0.290 204 F C 0.912 176.725 175.800 0.022 0.000 1.114 204 F CA -0.418 57.580 58.000 -0.003 0.000 1.333 204 F CB -0.081 38.901 39.000 -0.030 0.000 1.091 204 F HN -0.305 nan 8.300 nan 0.000 0.606 205 E N 1.886 122.211 120.200 0.209 0.000 2.406 205 E HA 0.360 4.710 4.350 0.000 0.000 0.258 205 E C 0.040 176.690 176.600 0.084 0.000 1.043 205 E CA -0.093 56.387 56.400 0.134 0.000 0.929 205 E CB 0.582 30.346 29.700 0.106 0.000 0.969 205 E HN 0.264 nan 8.360 nan 0.000 0.462 206 A N 2.741 125.607 122.820 0.078 0.000 2.392 206 A HA 0.931 5.251 4.320 0.000 0.000 0.283 206 A C -0.769 176.841 177.584 0.043 0.000 1.197 206 A CA -0.089 51.978 52.037 0.051 0.000 0.895 206 A CB 1.680 20.710 19.000 0.050 0.000 1.400 206 A HN 0.633 nan 8.150 nan 0.000 0.461 207 A N 0.000 122.839 122.820 0.032 0.000 2.254 207 A HA 0.000 4.320 4.320 0.000 0.000 0.244 207 A CA 0.000 52.053 52.037 0.026 0.000 0.836 207 A CB 0.000 19.013 19.000 0.022 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486