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 2hvr_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFKKYSSLE NHYNSKFIEK LYSLGLTGGE WVAREKIHGT NFSLIIERDK DATA SEQUENCE VTCAKRTGPI LPAEDFFGYE IILKNYADSI KAVQDIMETS AVVSYQVFGE DATA SEQUENCE FAGPGIQKNV DYGDKDFYVF DIIVTTESGD VTYVDDYMME SFCNTFKFKM DATA SEQUENCE APLLGRGKFE ELIKLPNDLD SVVQDYNFTV DHAGLVDANK CVWNAEAKGE DATA SEQUENCE VFTAEGYVLK PCYPSWLRNG NRVAIKCKNS KXXXXXXXXX XXXXXXXLSE DATA SEQUENCE ADNKLVGILA CYVTLNRVNN VISKIGEIGP KDFGKVMGLT VQDILEETSR DATA SEQUENCE EGITLTQADN PSLIKKELVK MVQDVLRPAW IELVS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.613 174.600 0.022 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.216 63.200 0.027 0.000 0.593 1 M N 1.221 120.828 119.600 0.012 0.000 2.560 1 M HA 0.455 4.935 4.480 0.000 0.000 0.297 1 M C -0.290 176.002 176.300 -0.012 0.000 1.201 1 M CA -0.745 54.544 55.300 -0.019 0.000 0.973 1 M CB -1.208 31.358 32.600 -0.057 0.000 1.401 1 M HN 0.663 nan 8.290 nan 0.000 0.497 2 F N 2.734 122.642 119.950 -0.071 0.000 2.529 2 F HA 0.209 4.736 4.527 0.000 0.000 0.365 2 F C 0.022 175.826 175.800 0.008 0.000 1.102 2 F CA 0.560 58.525 58.000 -0.058 0.000 1.271 2 F CB 0.447 39.411 39.000 -0.060 0.000 1.120 2 F HN -0.099 nan 8.300 nan 0.000 0.579 3 K N 5.891 125.656 120.400 -1.059 0.000 2.507 3 K HA 0.187 4.507 4.320 0.000 0.000 0.251 3 K C -1.034 175.051 176.600 -0.858 0.000 0.943 3 K CA -1.027 54.844 56.287 -0.692 0.000 0.794 3 K CB 2.010 34.377 32.500 -0.223 0.000 1.188 3 K HN 0.667 nan 8.250 nan 0.000 0.428 4 K N 2.335 122.391 120.400 -0.573 0.000 2.451 4 K HA -0.006 4.314 4.320 0.000 0.000 0.280 4 K C -0.377 176.230 176.600 0.012 0.000 1.020 4 K CA -0.138 56.088 56.287 -0.101 0.000 1.008 4 K CB 0.236 32.805 32.500 0.115 0.000 0.917 4 K HN 0.407 nan 8.250 nan 0.000 0.478 5 Y N 3.523 123.769 120.300 -0.090 0.000 2.702 5 Y HA -0.081 4.469 4.550 0.000 0.000 0.336 5 Y C 0.101 175.905 175.900 -0.161 0.000 1.235 5 Y CA 0.197 58.041 58.100 -0.426 0.000 1.492 5 Y CB 0.405 38.578 38.460 -0.477 0.000 1.308 5 Y HN 0.676 nan 8.280 nan 0.000 0.589 6 S N 3.819 118.952 115.700 -0.946 0.000 2.537 6 S HA 0.149 4.619 4.470 0.000 0.000 0.286 6 S C 0.178 174.397 174.600 -0.635 0.000 1.299 6 S CA -0.703 57.089 58.200 -0.679 0.000 1.067 6 S CB 0.374 63.145 63.200 -0.714 0.000 0.864 6 S HN 0.689 nan 8.310 nan 0.000 0.494 7 S N 2.737 118.243 115.700 -0.324 0.000 2.572 7 S HA 0.292 4.762 4.470 0.000 0.000 0.279 7 S C 0.268 174.692 174.600 -0.293 0.000 1.341 7 S CA -0.534 57.522 58.200 -0.240 0.000 1.043 7 S CB -0.122 62.984 63.200 -0.156 0.000 0.887 7 S HN 0.612 nan 8.310 nan 0.000 0.516 8 L N 2.363 123.443 121.223 -0.238 0.000 2.344 8 L HA 0.576 4.916 4.340 0.000 0.000 0.272 8 L C 0.331 177.046 176.870 -0.259 0.000 1.035 8 L CA -0.813 53.880 54.840 -0.245 0.000 0.807 8 L CB 0.811 42.753 42.059 -0.194 0.000 1.237 8 L HN 0.426 nan 8.230 nan 0.000 0.442 9 E N 1.497 121.526 120.200 -0.286 0.000 2.195 9 E HA 0.295 4.645 4.350 0.000 0.000 0.271 9 E C -0.903 175.559 176.600 -0.230 0.000 0.923 9 E CA -0.771 55.416 56.400 -0.356 0.000 0.790 9 E CB 1.638 30.897 29.700 -0.735 0.000 1.155 9 E HN 0.391 nan 8.360 nan 0.000 0.402 10 N N 2.334 120.847 118.700 -0.312 0.000 2.454 10 N HA -0.067 4.673 4.740 0.000 0.000 0.254 10 N C 1.055 176.429 175.510 -0.227 0.000 1.228 10 N CA 0.155 52.948 53.050 -0.428 0.000 0.900 10 N CB 0.456 38.270 38.487 -1.122 0.000 1.089 10 N HN 0.513 nan 8.380 nan 0.000 0.449 11 H N 1.647 120.568 119.070 -0.249 0.000 2.563 11 H HA -0.106 4.450 4.556 0.000 0.000 0.272 11 H C 0.563 175.930 175.328 0.065 0.000 1.005 11 H CA 0.753 56.774 56.048 -0.045 0.000 1.171 11 H CB -0.319 29.398 29.762 -0.076 0.000 1.351 11 H HN 0.728 nan 8.280 nan 0.000 0.602 12 Y N -0.777 119.309 120.300 -0.356 0.000 2.467 12 Y HA 0.326 4.876 4.550 0.000 0.000 0.250 12 Y C 0.312 176.164 175.900 -0.081 0.000 1.155 12 Y CA -1.676 56.239 58.100 -0.309 0.000 1.249 12 Y CB -0.565 37.663 38.460 -0.388 0.000 1.146 12 Y HN 0.001 nan 8.280 nan 0.000 0.524 13 N N 1.692 120.489 118.700 0.161 0.000 2.807 13 N HA 0.055 4.795 4.740 0.000 0.000 0.259 13 N C 0.398 176.035 175.510 0.211 0.000 1.149 13 N CA 0.475 53.654 53.050 0.214 0.000 1.042 13 N CB 0.635 39.186 38.487 0.107 0.000 1.367 13 N HN 0.359 nan 8.380 nan 0.000 0.516 14 S N 3.041 118.844 115.700 0.173 0.000 2.368 14 S HA -0.192 4.278 4.470 0.000 0.000 0.226 14 S C 1.722 176.405 174.600 0.137 0.000 1.044 14 S CA 1.150 59.432 58.200 0.137 0.000 1.062 14 S CB 0.022 63.278 63.200 0.092 0.000 0.931 14 S HN 0.597 nan 8.310 nan 0.000 0.440 15 K N 0.654 121.136 120.400 0.135 0.000 2.107 15 K HA -0.159 4.161 4.320 0.000 0.000 0.211 15 K C 1.725 178.425 176.600 0.167 0.000 1.049 15 K CA 1.490 57.854 56.287 0.129 0.000 0.927 15 K CB -0.780 31.796 32.500 0.126 0.000 0.714 15 K HN 0.502 nan 8.250 nan 0.000 0.452 16 F N 1.148 121.127 119.950 0.048 0.000 2.317 16 F HA 0.085 4.612 4.527 0.000 0.000 0.293 16 F C 2.060 177.891 175.800 0.052 0.000 1.085 16 F CA 0.272 58.293 58.000 0.036 0.000 1.390 16 F CB -0.088 38.920 39.000 0.013 0.000 1.077 16 F HN -0.156 nan 8.300 nan 0.000 0.517 17 I N 0.354 120.947 120.570 0.038 0.000 2.099 17 I HA -0.273 3.897 4.170 0.000 0.000 0.239 17 I C 2.251 178.394 176.117 0.043 0.000 1.066 17 I CA 1.461 62.764 61.300 0.006 0.000 1.324 17 I CB -0.645 37.483 38.000 0.213 0.000 1.037 17 I HN 0.070 nan 8.210 nan 0.000 0.401 18 E N 1.038 121.335 120.200 0.162 0.000 2.153 18 E HA -0.243 4.107 4.350 0.000 0.000 0.194 18 E C 2.016 178.670 176.600 0.090 0.000 0.988 18 E CA 0.997 57.532 56.400 0.225 0.000 0.811 18 E CB -0.386 29.366 29.700 0.088 0.000 0.746 18 E HN 0.466 nan 8.360 nan 0.000 0.466 19 K N 0.911 121.294 120.400 -0.028 0.000 2.209 19 K HA -0.090 4.230 4.320 0.000 0.000 0.204 19 K C 2.188 178.693 176.600 -0.159 0.000 1.048 19 K CA 0.610 56.854 56.287 -0.071 0.000 0.940 19 K CB -0.041 32.421 32.500 -0.064 0.000 0.729 19 K HN 0.069 nan 8.250 nan 0.000 0.451 20 L N -0.280 120.753 121.223 -0.317 0.000 2.109 20 L HA -0.160 4.180 4.340 0.000 0.000 0.207 20 L C 2.017 178.716 176.870 -0.285 0.000 1.086 20 L CA 1.139 55.738 54.840 -0.402 0.000 0.760 20 L CB -0.387 41.291 42.059 -0.635 0.000 0.910 20 L HN 0.213 nan 8.230 nan 0.000 0.437 21 Y N -0.927 119.252 120.300 -0.201 0.000 2.242 21 Y HA -0.253 4.297 4.550 0.000 0.000 0.291 21 Y C 3.052 178.898 175.900 -0.090 0.000 1.137 21 Y CA 1.559 59.577 58.100 -0.137 0.000 1.181 21 Y CB -0.412 37.988 38.460 -0.100 0.000 0.989 21 Y HN 0.136 nan 8.280 nan 0.000 0.527 22 S N 0.407 116.156 115.700 0.081 0.000 2.359 22 S HA -0.204 4.266 4.470 0.000 0.000 0.222 22 S C 1.606 176.212 174.600 0.011 0.000 1.038 22 S CA 1.633 59.854 58.200 0.035 0.000 1.051 22 S CB -0.513 62.697 63.200 0.015 0.000 0.944 22 S HN 0.313 nan 8.310 nan 0.000 0.433 23 L N 1.900 123.112 121.223 -0.018 0.000 2.675 23 L HA 0.324 4.664 4.340 0.000 0.000 0.239 23 L C 1.615 178.471 176.870 -0.023 0.000 1.151 23 L CA 0.774 55.602 54.840 -0.019 0.000 0.905 23 L CB -1.107 40.935 42.059 -0.028 0.000 1.057 23 L HN 0.517 nan 8.230 nan 0.000 0.435 24 G N -0.414 108.372 108.800 -0.022 0.000 2.341 24 G HA2 -0.309 3.651 3.960 0.000 0.000 0.292 24 G HA3 -0.309 3.651 3.960 0.000 0.000 0.292 24 G C 1.028 175.900 174.900 -0.048 0.000 1.021 24 G CA 0.780 45.868 45.100 -0.021 0.000 0.905 24 G HN 0.440 nan 8.290 nan 0.000 0.508 25 L N -0.146 121.016 121.223 -0.102 0.000 2.102 25 L HA -0.011 4.329 4.340 0.000 0.000 0.202 25 L C 3.142 180.000 176.870 -0.019 0.000 1.076 25 L CA 1.729 56.531 54.840 -0.063 0.000 0.761 25 L CB -0.909 41.094 42.059 -0.094 0.000 0.921 25 L HN 0.507 nan 8.230 nan 0.000 0.444 26 T N -1.637 112.724 114.554 -0.321 0.000 3.070 26 T HA -0.088 4.262 4.350 0.000 0.000 0.270 26 T C 1.083 175.612 174.700 -0.285 0.000 1.175 26 T CA 0.560 62.236 62.100 -0.708 0.000 1.073 26 T CB -1.123 66.781 68.868 -1.607 0.000 0.840 26 T HN 0.338 nan 8.240 nan 0.000 0.576 27 G N 0.204 108.989 108.800 -0.024 0.000 2.588 27 G HA2 0.503 4.463 3.960 0.000 0.000 0.278 27 G HA3 0.503 4.463 3.960 0.000 0.000 0.278 27 G C 0.610 175.657 174.900 0.246 0.000 1.307 27 G CA -0.244 44.903 45.100 0.078 0.000 1.016 27 G HN 1.176 nan 8.290 nan 0.000 0.503 28 G N -1.378 107.548 108.800 0.208 0.000 2.894 28 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 28 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 28 G C 0.037 175.180 174.900 0.406 0.000 1.442 28 G CA 0.308 45.570 45.100 0.270 0.000 0.897 28 G HN 0.866 nan 8.290 nan 0.000 0.550 29 E N -0.514 119.917 120.200 0.385 0.000 2.313 29 E HA 0.466 4.816 4.350 0.000 0.000 0.276 29 E C -0.349 176.546 176.600 0.490 0.000 1.031 29 E CA -0.587 56.056 56.400 0.405 0.000 0.857 29 E CB 0.454 30.342 29.700 0.314 0.000 1.040 29 E HN 0.418 nan 8.360 nan 0.000 0.408 30 W N 2.553 123.909 121.300 0.093 0.000 3.164 30 W HA 0.613 5.273 4.660 0.000 0.000 0.325 30 W C -0.785 175.743 176.519 0.016 0.000 1.228 30 W CA -0.608 56.775 57.345 0.063 0.000 1.024 30 W CB 0.949 30.488 29.460 0.132 0.000 1.534 30 W HN 0.266 nan 8.180 nan 0.000 0.614 31 V N 0.898 120.964 119.914 0.254 0.000 2.891 31 V HA 0.836 4.956 4.120 0.000 0.000 0.304 31 V C -1.483 174.696 176.094 0.142 0.000 1.171 31 V CA -0.872 61.495 62.300 0.112 0.000 0.943 31 V CB 1.376 33.180 31.823 -0.031 0.000 1.037 31 V HN 0.787 nan 8.190 nan 0.000 0.427 32 A N 6.585 129.473 122.820 0.114 0.000 2.340 32 A HA 1.013 5.333 4.320 0.000 0.000 0.331 32 A C -0.453 177.185 177.584 0.090 0.000 1.140 32 A CA -0.794 51.338 52.037 0.159 0.000 0.801 32 A CB 1.489 20.568 19.000 0.132 0.000 1.234 32 A HN 0.898 nan 8.150 nan 0.000 0.469 33 R N 0.656 121.224 120.500 0.113 0.000 2.698 33 R HA 0.314 4.654 4.340 0.000 0.000 0.275 33 R C -0.918 175.420 176.300 0.063 0.000 1.001 33 R CA -0.763 55.371 56.100 0.057 0.000 0.896 33 R CB 2.237 32.554 30.300 0.028 0.000 1.218 33 R HN 0.904 nan 8.270 nan 0.000 0.462 34 E N 2.774 122.982 120.200 0.013 0.000 2.417 34 E HA -0.071 4.279 4.350 0.000 0.000 0.261 34 E C -0.690 175.890 176.600 -0.034 0.000 1.000 34 E CA 0.226 56.629 56.400 0.004 0.000 0.919 34 E CB 0.696 30.361 29.700 -0.058 0.000 0.955 34 E HN 0.236 nan 8.360 nan 0.000 0.455 35 K N 5.748 126.145 120.400 -0.004 0.000 2.349 35 K HA 0.136 4.456 4.320 0.000 0.000 0.289 35 K C -0.465 176.114 176.600 -0.034 0.000 1.064 35 K CA -0.222 56.033 56.287 -0.053 0.000 0.947 35 K CB 0.351 32.819 32.500 -0.054 0.000 1.007 35 K HN 0.502 nan 8.250 nan 0.000 0.478 36 I N 4.071 124.578 120.570 -0.105 0.000 2.342 36 I HA 0.038 4.208 4.170 0.000 0.000 0.291 36 I C 0.050 176.141 176.117 -0.043 0.000 1.010 36 I CA -0.752 60.417 61.300 -0.218 0.000 1.308 36 I CB 0.845 38.549 38.000 -0.493 0.000 1.400 36 I HN 0.615 nan 8.210 nan 0.000 0.488 37 H N 5.823 124.892 119.070 -0.000 0.000 3.014 37 H HA 0.429 4.985 4.556 0.000 0.000 0.266 37 H C 0.154 175.521 175.328 0.064 0.000 1.455 37 H CA -0.279 55.820 56.048 0.085 0.000 1.402 37 H CB 0.058 29.918 29.762 0.163 0.000 1.626 37 H HN 0.737 nan 8.280 nan 0.000 0.520 38 G N 1.500 110.185 108.800 -0.191 0.000 3.190 38 G HA2 0.284 4.244 3.960 0.000 0.000 0.191 38 G HA3 0.284 4.244 3.960 0.000 0.000 0.191 38 G C -0.621 174.133 174.900 -0.243 0.000 1.523 38 G CA 0.145 45.082 45.100 -0.271 0.000 0.842 38 G HN 0.536 nan 8.290 nan 0.000 0.782 39 T N 0.155 114.665 114.554 -0.073 0.000 2.923 39 T HA 0.403 4.753 4.350 0.000 0.000 0.311 39 T C -1.472 173.447 174.700 0.365 0.000 1.183 39 T CA -0.658 61.500 62.100 0.098 0.000 1.020 39 T CB 1.527 70.393 68.868 -0.003 0.000 1.165 39 T HN 0.436 nan 8.240 nan 0.000 0.482 40 N N 2.819 121.776 118.700 0.428 0.000 2.492 40 N HA 0.323 5.063 4.740 0.000 0.000 0.262 40 N C -1.337 174.563 175.510 0.650 0.000 1.202 40 N CA 0.340 53.692 53.050 0.504 0.000 0.926 40 N CB 0.348 39.094 38.487 0.431 0.000 1.078 40 N HN 0.508 nan 8.380 nan 0.000 0.454 41 F N 1.355 121.559 119.950 0.424 0.000 2.641 41 F HA 0.378 4.905 4.527 0.000 0.000 0.308 41 F C -1.082 174.856 175.800 0.230 0.000 1.105 41 F CA -0.482 57.708 58.000 0.317 0.000 0.964 41 F CB 1.564 40.775 39.000 0.352 0.000 1.294 41 F HN 0.455 nan 8.300 nan 0.000 0.442 42 S N 4.862 120.164 115.700 -0.663 0.000 2.536 42 S HA 0.772 5.242 4.470 0.000 0.000 0.271 42 S C -1.882 172.188 174.600 -0.885 0.000 1.134 42 S CA -0.903 56.938 58.200 -0.598 0.000 0.897 42 S CB 1.626 64.438 63.200 -0.646 0.000 1.094 42 S HN 0.705 nan 8.310 nan 0.000 0.473 43 L N 2.741 123.591 121.223 -0.621 0.000 2.272 43 L HA 0.550 4.890 4.340 0.000 0.000 0.289 43 L C -0.607 176.068 176.870 -0.326 0.000 1.032 43 L CA -0.709 53.854 54.840 -0.462 0.000 0.810 43 L CB 1.091 42.981 42.059 -0.283 0.000 1.205 43 L HN 0.648 nan 8.230 nan 0.000 0.422 44 I N 5.220 125.633 120.570 -0.261 0.000 2.287 44 I HA 0.280 4.450 4.170 0.000 0.000 0.290 44 I C -0.145 175.912 176.117 -0.099 0.000 1.069 44 I CA -0.144 61.046 61.300 -0.182 0.000 1.237 44 I CB 0.581 38.493 38.000 -0.147 0.000 1.418 44 I HN 0.462 nan 8.210 nan 0.000 0.481 45 I N 6.604 127.146 120.570 -0.048 0.000 2.304 45 I HA 0.295 4.465 4.170 0.000 0.000 0.291 45 I C 0.323 176.450 176.117 0.016 0.000 1.018 45 I CA -0.261 61.048 61.300 0.016 0.000 1.260 45 I CB 0.713 38.770 38.000 0.094 0.000 1.390 45 I HN 0.573 nan 8.210 nan 0.000 0.475 46 E N 5.343 125.540 120.200 -0.004 0.000 2.303 46 E HA 0.455 4.805 4.350 0.000 0.000 0.254 46 E C 0.401 176.998 176.600 -0.004 0.000 0.979 46 E CA -0.922 55.465 56.400 -0.021 0.000 0.843 46 E CB 1.467 31.147 29.700 -0.033 0.000 1.245 46 E HN 0.442 nan 8.360 nan 0.000 0.413 47 R N 0.990 121.482 120.500 -0.014 0.000 2.092 47 R HA -0.099 4.241 4.340 0.000 0.000 0.231 47 R C 0.588 176.889 176.300 0.002 0.000 1.119 47 R CA 1.361 57.460 56.100 -0.002 0.000 0.970 47 R CB -0.293 30.001 30.300 -0.009 0.000 0.864 47 R HN 0.530 nan 8.270 nan 0.000 0.440 48 D N 0.445 120.843 120.400 -0.004 0.000 2.501 48 D HA 0.096 4.736 4.640 0.000 0.000 0.224 48 D C 0.118 176.417 176.300 -0.002 0.000 1.202 48 D CA -0.309 53.689 54.000 -0.002 0.000 0.829 48 D CB 0.184 40.981 40.800 -0.005 0.000 1.023 48 D HN 0.275 nan 8.370 nan 0.000 0.499 49 K N -2.042 118.356 120.400 -0.003 0.000 2.711 49 K HA 0.576 4.896 4.320 0.000 0.000 0.294 49 K C -2.094 174.503 176.600 -0.005 0.000 1.037 49 K CA -1.092 55.193 56.287 -0.004 0.000 0.858 49 K CB 1.782 34.275 32.500 -0.011 0.000 1.521 49 K HN -0.098 nan 8.250 nan 0.000 0.386 50 V N 0.472 120.383 119.914 -0.005 0.000 2.888 50 V HA 0.655 4.775 4.120 0.000 0.000 0.309 50 V C -1.738 174.339 176.094 -0.028 0.000 1.114 50 V CA -0.031 62.261 62.300 -0.013 0.000 0.940 50 V CB 2.382 34.211 31.823 0.010 0.000 1.021 50 V HN 0.948 nan 8.190 nan 0.000 0.426 51 T N 5.030 119.543 114.554 -0.068 0.000 2.893 51 T HA 0.536 4.886 4.350 0.000 0.000 0.293 51 T C -0.855 173.731 174.700 -0.189 0.000 1.027 51 T CA -0.302 61.737 62.100 -0.101 0.000 0.988 51 T CB 1.355 70.160 68.868 -0.106 0.000 1.043 51 T HN 0.852 nan 8.240 nan 0.000 0.461 52 C N 2.478 121.636 119.300 -0.237 0.000 2.391 52 C HA 0.977 5.437 4.460 0.000 0.000 0.339 52 C C 0.551 175.213 174.990 -0.547 0.000 1.205 52 C CA -0.509 58.234 59.018 -0.458 0.000 1.937 52 C CB 0.326 27.883 27.740 -0.305 0.000 2.341 52 C HN 1.054 nan 8.230 nan 0.000 0.516 53 A N 2.601 124.993 122.820 -0.712 0.000 2.498 53 A HA 0.838 5.158 4.320 0.000 0.000 0.298 53 A C -0.519 176.756 177.584 -0.515 0.000 1.075 53 A CA -0.676 51.029 52.037 -0.554 0.000 0.714 53 A CB 1.132 19.933 19.000 -0.331 0.000 1.299 53 A HN 0.921 nan 8.150 nan 0.000 0.407 54 K N 0.013 120.138 120.400 -0.458 0.000 2.642 54 K HA 0.548 4.868 4.320 0.000 0.000 0.273 54 K C 0.932 177.548 176.600 0.026 0.000 1.029 54 K CA -0.654 55.470 56.287 -0.272 0.000 1.071 54 K CB 0.449 32.589 32.500 -0.600 0.000 1.451 54 K HN 0.465 nan 8.250 nan 0.000 0.559 55 R N 0.346 120.950 120.500 0.173 0.000 2.091 55 R HA -0.116 4.224 4.340 0.000 0.000 0.238 55 R C 1.869 178.351 176.300 0.303 0.000 1.136 55 R CA 2.672 58.946 56.100 0.290 0.000 0.959 55 R CB -0.796 29.666 30.300 0.271 0.000 0.856 55 R HN 0.885 nan 8.270 nan 0.000 0.437 56 T N -3.928 110.692 114.554 0.109 0.000 3.040 56 T HA 0.458 4.808 4.350 0.000 0.000 0.250 56 T C 0.586 175.144 174.700 -0.236 0.000 1.058 56 T CA 0.102 62.252 62.100 0.084 0.000 0.988 56 T CB 0.846 69.743 68.868 0.048 0.000 0.993 56 T HN 0.382 nan 8.240 nan 0.000 0.519 57 G N 0.992 109.327 108.800 -0.775 0.000 2.317 57 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 57 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 57 G C -3.362 170.905 174.900 -1.055 0.000 1.287 57 G CA -1.070 43.168 45.100 -1.436 0.000 0.850 57 G HN -0.018 nan 8.290 nan 0.000 0.515 58 P HA 0.362 nan 4.420 nan 0.000 0.270 58 P C -0.224 176.824 177.300 -0.420 0.000 1.223 58 P CA -0.135 62.672 63.100 -0.488 0.000 0.785 58 P CB 0.649 32.166 31.700 -0.305 0.000 0.923 59 I N 2.416 122.740 120.570 -0.411 0.000 2.291 59 I HA 0.129 4.299 4.170 0.000 0.000 0.290 59 I C 0.326 176.303 176.117 -0.233 0.000 1.050 59 I CA -0.522 60.540 61.300 -0.397 0.000 1.245 59 I CB 0.055 37.680 38.000 -0.625 0.000 1.405 59 I HN 0.129 nan 8.210 nan 0.000 0.478 60 L N 8.715 129.843 121.223 -0.158 0.000 2.543 60 L HA -0.010 4.330 4.340 0.000 0.000 0.285 60 L C -1.185 175.670 176.870 -0.025 0.000 1.236 60 L CA -1.032 53.758 54.840 -0.082 0.000 0.871 60 L CB -0.117 41.905 42.059 -0.062 0.000 1.121 60 L HN 0.393 nan 8.230 nan 0.000 0.501 61 P HA -0.260 nan 4.420 nan 0.000 0.218 61 P C 1.019 178.359 177.300 0.067 0.000 1.154 61 P CA 1.851 64.979 63.100 0.046 0.000 0.872 61 P CB 0.200 31.915 31.700 0.025 0.000 0.790 62 A N -1.170 121.675 122.820 0.041 0.000 2.208 62 A HA -0.029 4.291 4.320 0.000 0.000 0.209 62 A C 1.092 178.712 177.584 0.060 0.000 1.161 62 A CA 0.040 52.103 52.037 0.044 0.000 0.782 62 A CB -0.868 18.146 19.000 0.023 0.000 0.816 62 A HN 0.166 nan 8.150 nan 0.000 0.477 63 E N 1.462 121.702 120.200 0.066 0.000 2.316 63 E HA 0.134 4.484 4.350 0.000 0.000 0.275 63 E C -1.086 175.621 176.600 0.179 0.000 1.029 63 E CA -0.475 55.973 56.400 0.079 0.000 0.871 63 E CB 0.396 30.106 29.700 0.017 0.000 1.022 63 E HN 0.303 nan 8.360 nan 0.000 0.418 64 D N 3.669 124.160 120.400 0.152 0.000 2.210 64 D HA 0.208 4.848 4.640 0.000 0.000 0.249 64 D C -0.902 175.551 176.300 0.254 0.000 1.078 64 D CA -0.013 54.101 54.000 0.191 0.000 0.875 64 D CB 0.869 41.713 40.800 0.073 0.000 1.175 64 D HN 0.325 nan 8.370 nan 0.000 0.440 65 F N 3.204 123.261 119.950 0.178 0.000 3.050 65 F HA 0.169 4.696 4.527 0.000 0.000 0.382 65 F C -0.455 175.527 175.800 0.303 0.000 1.246 65 F CA -0.953 57.117 58.000 0.116 0.000 1.217 65 F CB -0.178 38.949 39.000 0.211 0.000 1.795 65 F HN 0.229 nan 8.300 nan 0.000 0.622 66 F N 2.248 122.115 119.950 -0.138 0.000 3.093 66 F HA -0.193 4.334 4.527 0.000 0.000 0.283 66 F C 1.503 177.344 175.800 0.069 0.000 0.848 66 F CA 1.089 58.980 58.000 -0.182 0.000 1.059 66 F CB -1.563 37.114 39.000 -0.537 0.000 1.191 66 F HN 0.904 nan 8.300 nan 0.000 0.514 67 G N -0.563 108.391 108.800 0.256 0.000 2.272 67 G HA2 -0.379 3.581 3.960 0.000 0.000 0.280 67 G HA3 -0.379 3.581 3.960 0.000 0.000 0.280 67 G C 0.634 175.647 174.900 0.187 0.000 1.067 67 G CA 0.399 45.597 45.100 0.164 0.000 0.902 67 G HN 1.149 nan 8.290 nan 0.000 0.500 68 Y N -0.211 120.251 120.300 0.270 0.000 2.384 68 Y HA -0.123 4.427 4.550 0.000 0.000 0.289 68 Y C 2.203 178.037 175.900 -0.109 0.000 1.152 68 Y CA 1.433 59.503 58.100 -0.050 0.000 1.258 68 Y CB -0.123 38.437 38.460 0.168 0.000 0.979 68 Y HN 0.457 nan 8.280 nan 0.000 0.549 69 E N 1.089 120.798 120.200 -0.819 0.000 2.267 69 E HA -0.238 4.112 4.350 0.000 0.000 0.197 69 E C 1.948 178.424 176.600 -0.206 0.000 0.998 69 E CA 1.329 57.409 56.400 -0.534 0.000 0.830 69 E CB -0.822 28.589 29.700 -0.483 0.000 0.751 69 E HN 0.648 nan 8.360 nan 0.000 0.491 70 I N 1.333 121.820 120.570 -0.137 0.000 2.423 70 I HA -0.192 3.978 4.170 0.000 0.000 0.254 70 I C 2.127 178.229 176.117 -0.025 0.000 1.151 70 I CA 0.903 62.177 61.300 -0.044 0.000 1.421 70 I CB -0.072 37.949 38.000 0.035 0.000 1.079 70 I HN -0.000 nan 8.210 nan 0.000 0.431 71 I N -0.959 119.554 120.570 -0.094 0.000 2.617 71 I HA -0.176 3.994 4.170 0.000 0.000 0.256 71 I C 1.831 178.007 176.117 0.098 0.000 1.167 71 I CA 0.270 61.563 61.300 -0.010 0.000 1.469 71 I CB -0.165 37.646 38.000 -0.315 0.000 1.098 71 I HN 0.172 nan 8.210 nan 0.000 0.436 72 L N 0.608 121.856 121.223 0.042 0.000 2.156 72 L HA -0.126 4.214 4.340 0.000 0.000 0.208 72 L C 2.363 179.258 176.870 0.042 0.000 1.095 72 L CA 1.637 56.518 54.840 0.069 0.000 0.770 72 L CB -1.221 40.868 42.059 0.050 0.000 0.914 72 L HN 0.141 nan 8.230 nan 0.000 0.439 73 K N 0.388 120.791 120.400 0.005 0.000 1.984 73 K HA -0.113 4.207 4.320 0.000 0.000 0.209 73 K C 1.865 178.442 176.600 -0.039 0.000 1.046 73 K CA 1.439 57.714 56.287 -0.020 0.000 0.934 73 K CB -0.107 32.374 32.500 -0.032 0.000 0.717 73 K HN 0.154 nan 8.250 nan 0.000 0.438 74 N N -0.679 117.998 118.700 -0.039 0.000 2.244 74 N HA -0.120 4.620 4.740 0.000 0.000 0.183 74 N C 0.682 175.967 175.510 -0.375 0.000 1.016 74 N CA 1.132 54.073 53.050 -0.180 0.000 0.866 74 N CB -0.044 38.341 38.487 -0.170 0.000 0.980 74 N HN 0.298 nan 8.380 nan 0.000 0.430 75 Y N -0.090 120.192 120.300 -0.029 0.000 2.584 75 Y HA 0.465 5.015 4.550 0.000 0.000 0.254 75 Y C 1.694 177.551 175.900 -0.072 0.000 1.177 75 Y CA -0.553 57.504 58.100 -0.071 0.000 1.216 75 Y CB -0.111 38.341 38.460 -0.012 0.000 1.172 75 Y HN -0.049 nan 8.280 nan 0.000 0.529 76 A N 0.292 123.131 122.820 0.031 0.000 1.915 76 A HA -0.275 4.045 4.320 0.000 0.000 0.220 76 A C 1.903 179.484 177.584 -0.005 0.000 1.198 76 A CA 2.541 54.591 52.037 0.021 0.000 0.647 76 A CB -0.480 18.518 19.000 -0.004 0.000 0.825 76 A HN 0.335 nan 8.150 nan 0.000 0.456 77 D N -0.550 119.822 120.400 -0.047 0.000 2.219 77 D HA -0.039 4.601 4.640 0.000 0.000 0.205 77 D C 2.260 178.525 176.300 -0.058 0.000 0.970 77 D CA 1.310 55.280 54.000 -0.051 0.000 0.851 77 D CB -0.187 40.569 40.800 -0.073 0.000 0.943 77 D HN 0.435 nan 8.370 nan 0.000 0.488 78 S N 0.300 115.932 115.700 -0.114 0.000 2.345 78 S HA -0.035 4.435 4.470 0.000 0.000 0.219 78 S C 2.196 176.750 174.600 -0.077 0.000 1.031 78 S CA 0.325 58.392 58.200 -0.221 0.000 0.984 78 S CB -0.017 62.734 63.200 -0.748 0.000 0.874 78 S HN 0.237 nan 8.310 nan 0.000 0.451 79 I N 2.063 122.652 120.570 0.032 0.000 2.069 79 I HA -0.282 3.888 4.170 0.000 0.000 0.237 79 I C 2.758 178.897 176.117 0.036 0.000 1.053 79 I CA 1.451 62.821 61.300 0.116 0.000 1.311 79 I CB -0.449 37.631 38.000 0.133 0.000 1.030 79 I HN 0.251 nan 8.210 nan 0.000 0.398 80 K N 1.806 122.220 120.400 0.023 0.000 2.074 80 K HA -0.252 4.068 4.320 0.000 0.000 0.209 80 K C 2.079 178.688 176.600 0.016 0.000 1.048 80 K CA 2.090 58.387 56.287 0.017 0.000 0.926 80 K CB -0.330 32.177 32.500 0.012 0.000 0.713 80 K HN 0.348 nan 8.250 nan 0.000 0.444 81 A N 0.963 123.796 122.820 0.022 0.000 1.908 81 A HA -0.126 4.194 4.320 0.000 0.000 0.218 81 A C 2.479 180.079 177.584 0.026 0.000 1.181 81 A CA 1.937 54.022 52.037 0.079 0.000 0.627 81 A CB -0.700 18.399 19.000 0.165 0.000 0.818 81 A HN 0.177 nan 8.150 nan 0.000 0.445 82 V N 0.014 119.797 119.914 -0.218 0.000 2.295 82 V HA -0.331 3.789 4.120 0.000 0.000 0.246 82 V C 2.598 178.627 176.094 -0.108 0.000 1.049 82 V CA 2.250 64.228 62.300 -0.538 0.000 1.024 82 V CB -1.005 30.507 31.823 -0.518 0.000 0.648 82 V HN 0.660 nan 8.190 nan 0.000 0.447 83 Q N -0.361 119.429 119.800 -0.016 0.000 2.248 83 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 83 Q C 1.917 177.944 176.000 0.045 0.000 0.984 83 Q CA 1.657 57.480 55.803 0.034 0.000 0.875 83 Q CB -0.274 28.481 28.738 0.028 0.000 0.910 83 Q HN 0.672 nan 8.270 nan 0.000 0.433 84 D N 0.674 121.104 120.400 0.050 0.000 2.149 84 D HA -0.112 4.528 4.640 0.000 0.000 0.201 84 D C 1.791 178.143 176.300 0.086 0.000 0.972 84 D CA 0.958 54.996 54.000 0.063 0.000 0.835 84 D CB -0.053 40.787 40.800 0.067 0.000 0.966 84 D HN 0.410 nan 8.370 nan 0.000 0.476 85 I N -2.456 118.190 120.570 0.126 0.000 3.684 85 I HA 0.074 4.244 4.170 0.000 0.000 0.304 85 I C 2.009 178.220 176.117 0.157 0.000 1.278 85 I CA 0.364 61.760 61.300 0.161 0.000 1.272 85 I CB -0.400 37.754 38.000 0.257 0.000 1.029 85 I HN -0.206 nan 8.210 nan 0.000 0.458 86 M N 0.750 120.428 119.600 0.130 0.000 2.080 86 M HA -0.195 4.285 4.480 0.000 0.000 0.260 86 M C 2.178 178.500 176.300 0.037 0.000 1.068 86 M CA 2.054 57.405 55.300 0.086 0.000 1.109 86 M CB -0.496 32.128 32.600 0.040 0.000 1.342 86 M HN 0.320 nan 8.290 nan 0.000 0.405 87 E N -0.229 119.992 120.200 0.035 0.000 2.033 87 E HA -0.187 4.163 4.350 0.000 0.000 0.199 87 E C 1.905 178.524 176.600 0.032 0.000 1.011 87 E CA 2.028 58.441 56.400 0.021 0.000 0.815 87 E CB -0.238 29.475 29.700 0.022 0.000 0.755 87 E HN 0.403 nan 8.360 nan 0.000 0.451 88 T N 0.173 114.758 114.554 0.051 0.000 2.822 88 T HA -0.115 4.235 4.350 0.000 0.000 0.270 88 T C 1.759 176.500 174.700 0.067 0.000 1.064 88 T CA 1.320 63.454 62.100 0.058 0.000 1.131 88 T CB -0.125 68.784 68.868 0.070 0.000 0.858 88 T HN 0.028 nan 8.240 nan 0.000 0.483 89 S N 0.058 115.807 115.700 0.083 0.000 2.558 89 S HA 0.464 4.934 4.470 0.000 0.000 0.217 89 S C 1.550 176.174 174.600 0.040 0.000 0.975 89 S CA 0.457 58.714 58.200 0.094 0.000 0.912 89 S CB 0.065 63.367 63.200 0.170 0.000 0.776 89 S HN 0.647 nan 8.310 nan 0.000 0.526 90 A N 0.382 123.209 122.820 0.011 0.000 2.899 90 A HA -0.151 4.169 4.320 0.000 0.000 0.257 90 A C 0.349 177.896 177.584 -0.061 0.000 1.335 90 A CA 0.568 52.595 52.037 -0.016 0.000 0.924 90 A CB -2.336 16.662 19.000 -0.004 0.000 1.105 90 A HN 0.347 nan 8.150 nan 0.000 0.765 91 V N 0.021 119.871 119.914 -0.105 0.000 2.406 91 V HA 0.346 4.466 4.120 0.000 0.000 0.272 91 V C 1.430 177.386 176.094 -0.230 0.000 1.043 91 V CA 0.545 62.699 62.300 -0.244 0.000 0.915 91 V CB 1.384 32.899 31.823 -0.513 0.000 0.988 91 V HN 0.814 nan 8.190 nan 0.000 0.466 92 V N 3.955 123.747 119.914 -0.203 0.000 3.354 92 V HA 0.289 4.409 4.120 0.000 0.000 0.258 92 V C 0.744 176.738 176.094 -0.168 0.000 1.159 92 V CA 1.297 63.508 62.300 -0.148 0.000 1.125 92 V CB 0.785 32.547 31.823 -0.103 0.000 0.774 92 V HN 0.855 nan 8.190 nan 0.000 0.464 93 S N -1.157 114.392 115.700 -0.252 0.000 2.542 93 S HA 0.537 5.007 4.470 0.000 0.000 0.276 93 S C -1.751 172.677 174.600 -0.288 0.000 1.148 93 S CA -0.462 57.613 58.200 -0.209 0.000 0.886 93 S CB 1.392 64.508 63.200 -0.140 0.000 1.109 93 S HN 0.264 nan 8.310 nan 0.000 0.458 94 Y N 2.539 122.777 120.300 -0.104 0.000 2.338 94 Y HA 0.413 4.963 4.550 0.000 0.000 0.328 94 Y C 0.064 175.827 175.900 -0.230 0.000 0.965 94 Y CA -0.604 57.405 58.100 -0.151 0.000 1.208 94 Y CB 1.791 40.196 38.460 -0.093 0.000 1.132 94 Y HN 0.686 nan 8.280 nan 0.000 0.469 95 Q N 3.965 123.686 119.800 -0.131 0.000 2.398 95 Q HA 0.460 4.800 4.340 0.000 0.000 0.251 95 Q C -1.671 174.051 176.000 -0.463 0.000 0.999 95 Q CA -0.650 54.944 55.803 -0.349 0.000 0.874 95 Q CB 0.949 29.417 28.738 -0.450 0.000 1.215 95 Q HN 0.518 nan 8.270 nan 0.000 0.470 96 V N 5.935 125.578 119.914 -0.453 0.000 2.368 96 V HA 0.303 4.423 4.120 0.000 0.000 0.266 96 V C -0.376 175.501 176.094 -0.362 0.000 1.045 96 V CA -0.272 61.779 62.300 -0.415 0.000 0.899 96 V CB -0.214 31.373 31.823 -0.394 0.000 1.006 96 V HN 0.652 nan 8.190 nan 0.000 0.470 97 F N 3.010 122.799 119.950 -0.268 0.000 2.385 97 F HA 0.793 5.320 4.527 0.000 0.000 0.336 97 F C 0.945 176.168 175.800 -0.961 0.000 1.100 97 F CA 0.148 57.896 58.000 -0.421 0.000 1.116 97 F CB 1.906 40.642 39.000 -0.440 0.000 1.166 97 F HN 0.628 nan 8.300 nan 0.000 0.511 98 G N 1.568 110.005 108.800 -0.605 0.000 2.608 98 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 98 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 98 G C -2.137 172.700 174.900 -0.105 0.000 1.425 98 G CA -0.729 43.760 45.100 -1.019 0.000 0.787 98 G HN 0.402 nan 8.290 nan 0.000 0.484 99 E N -0.274 119.973 120.200 0.079 0.000 2.174 99 E HA 0.572 4.922 4.350 0.000 0.000 0.282 99 E C -1.307 175.593 176.600 0.501 0.000 0.992 99 E CA -0.728 55.892 56.400 0.367 0.000 0.803 99 E CB 0.979 30.824 29.700 0.242 0.000 1.090 99 E HN 0.242 nan 8.360 nan 0.000 0.396 100 F N 4.518 124.666 119.950 0.329 0.000 2.371 100 F HA 0.664 5.191 4.527 0.000 0.000 0.363 100 F C -0.699 175.138 175.800 0.063 0.000 1.122 100 F CA -1.296 56.830 58.000 0.210 0.000 1.129 100 F CB -0.004 39.033 39.000 0.061 0.000 1.173 100 F HN 0.483 nan 8.300 nan 0.000 0.489 101 A N 3.485 126.426 122.820 0.202 0.000 2.435 101 A HA 1.010 5.330 4.320 0.000 0.000 0.296 101 A C -0.154 177.439 177.584 0.014 0.000 1.147 101 A CA -0.201 51.821 52.037 -0.026 0.000 0.775 101 A CB 1.406 20.398 19.000 -0.013 0.000 1.340 101 A HN 1.672 nan 8.150 nan 0.000 0.427 102 G N -1.077 107.728 108.800 0.007 0.000 2.359 102 G HA2 0.373 4.333 3.960 0.000 0.000 0.303 102 G HA3 0.373 4.333 3.960 0.000 0.000 0.303 102 G C -3.416 171.439 174.900 -0.076 0.000 1.293 102 G CA -0.653 44.463 45.100 0.027 0.000 0.964 102 G HN 0.640 nan 8.290 nan 0.000 0.531 103 P HA 0.316 nan 4.420 nan 0.000 0.256 103 P C 1.120 178.362 177.300 -0.098 0.000 1.173 103 P CA 2.523 65.585 63.100 -0.065 0.000 0.768 103 P CB 0.499 32.184 31.700 -0.025 0.000 0.758 104 G N 3.224 111.959 108.800 -0.109 0.000 2.317 104 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 104 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 104 G C 1.099 175.891 174.900 -0.180 0.000 1.042 104 G CA 0.183 45.225 45.100 -0.097 0.000 0.623 104 G HN 0.477 nan 8.290 nan 0.000 0.509 105 I N 0.529 120.875 120.570 -0.373 0.000 2.286 105 I HA 0.001 4.171 4.170 0.000 0.000 0.248 105 I C 1.240 177.073 176.117 -0.474 0.000 1.115 105 I CA 1.405 62.285 61.300 -0.700 0.000 1.392 105 I CB -0.143 37.307 38.000 -0.917 0.000 1.065 105 I HN 0.234 nan 8.210 nan 0.000 0.418 106 Q N -0.088 119.519 119.800 -0.321 0.000 2.511 106 Q HA 0.495 4.835 4.340 0.000 0.000 0.289 106 Q C -1.017 174.899 176.000 -0.140 0.000 1.021 106 Q CA -0.637 55.015 55.803 -0.252 0.000 0.785 106 Q CB 2.685 31.157 28.738 -0.444 0.000 1.472 106 Q HN 0.083 nan 8.270 nan 0.000 0.411 107 K N 0.707 121.069 120.400 -0.064 0.000 2.288 107 K HA 0.444 4.764 4.320 0.000 0.000 0.234 107 K C 0.068 176.615 176.600 -0.090 0.000 1.037 107 K CA -0.781 55.462 56.287 -0.074 0.000 0.914 107 K CB 0.731 33.206 32.500 -0.041 0.000 1.197 107 K HN 0.525 nan 8.250 nan 0.000 0.471 108 N N -1.193 117.429 118.700 -0.130 0.000 2.732 108 N HA -0.167 4.573 4.740 0.000 0.000 0.250 108 N C -0.704 174.588 175.510 -0.363 0.000 1.097 108 N CA 1.386 54.334 53.050 -0.169 0.000 0.812 108 N CB -1.478 36.954 38.487 -0.092 0.000 1.148 108 N HN 0.427 nan 8.380 nan 0.000 0.572 109 V N -3.614 116.008 119.914 -0.487 0.000 3.114 109 V HA 0.806 4.926 4.120 0.000 0.000 0.308 109 V C -0.718 174.823 176.094 -0.921 0.000 1.168 109 V CA -0.997 60.687 62.300 -1.028 0.000 1.015 109 V CB 2.906 34.218 31.823 -0.852 0.000 1.050 109 V HN 0.006 nan 8.190 nan 0.000 0.433 110 D N 0.766 120.394 120.400 -1.286 0.000 2.386 110 D HA 0.429 5.069 4.640 0.000 0.000 0.247 110 D C -1.140 174.992 176.300 -0.280 0.000 1.336 110 D CA -0.232 53.449 54.000 -0.532 0.000 0.976 110 D CB 1.042 41.690 40.800 -0.252 0.000 1.257 110 D HN 0.610 nan 8.370 nan 0.000 0.570 111 Y N 2.967 123.300 120.300 0.056 0.000 2.833 111 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 111 Y C 1.566 177.568 175.900 0.170 0.000 1.032 111 Y CA -0.167 58.022 58.100 0.148 0.000 1.450 111 Y CB 0.788 39.301 38.460 0.088 0.000 1.296 111 Y HN 0.641 nan 8.280 nan 0.000 0.535 112 G N 0.482 109.419 108.800 0.228 0.000 2.601 112 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 112 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 112 G C -0.419 174.587 174.900 0.177 0.000 1.289 112 G CA -0.368 44.849 45.100 0.195 0.000 0.920 112 G HN 0.345 nan 8.290 nan 0.000 0.571 113 D N 0.872 121.369 120.400 0.162 0.000 2.363 113 D HA 0.215 4.855 4.640 0.000 0.000 0.240 113 D C 0.763 177.173 176.300 0.184 0.000 1.236 113 D CA 0.164 54.247 54.000 0.138 0.000 0.927 113 D CB 0.335 41.204 40.800 0.114 0.000 1.150 113 D HN 0.474 nan 8.370 nan 0.000 0.458 114 K N 1.272 121.773 120.400 0.167 0.000 2.436 114 K HA 0.038 4.358 4.320 0.000 0.000 0.282 114 K C -0.121 176.666 176.600 0.311 0.000 1.044 114 K CA 0.491 56.922 56.287 0.241 0.000 1.028 114 K CB 0.478 33.138 32.500 0.267 0.000 0.919 114 K HN 0.327 nan 8.250 nan 0.000 0.474 115 D N 1.221 121.841 120.400 0.366 0.000 2.744 115 D HA 0.400 5.040 4.640 0.000 0.000 0.304 115 D C -1.625 174.835 176.300 0.268 0.000 1.179 115 D CA -0.569 53.578 54.000 0.245 0.000 1.024 115 D CB 1.374 42.191 40.800 0.029 0.000 1.453 115 D HN 0.171 nan 8.370 nan 0.000 0.529 116 F N 1.675 121.475 119.950 -0.250 0.000 2.536 116 F HA 0.475 5.002 4.527 0.000 0.000 0.322 116 F C -1.639 173.932 175.800 -0.382 0.000 1.144 116 F CA -0.644 57.239 58.000 -0.196 0.000 0.924 116 F CB 0.804 39.663 39.000 -0.236 0.000 1.181 116 F HN 0.121 nan 8.300 nan 0.000 0.438 117 Y N 5.640 125.652 120.300 -0.480 0.000 2.388 117 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 117 Y C -0.153 175.329 175.900 -0.696 0.000 0.963 117 Y CA -1.439 56.381 58.100 -0.467 0.000 1.240 117 Y CB 1.024 39.345 38.460 -0.232 0.000 1.118 117 Y HN 0.323 nan 8.280 nan 0.000 0.484 118 V N 4.804 124.339 119.914 -0.631 0.000 2.694 118 V HA -0.114 4.006 4.120 0.000 0.000 0.306 118 V C 0.425 176.345 176.094 -0.292 0.000 1.054 118 V CA 0.730 62.662 62.300 -0.613 0.000 1.161 118 V CB -0.148 31.438 31.823 -0.396 0.000 0.916 118 V HN 0.830 nan 8.190 nan 0.000 0.490 119 F N -0.311 119.537 119.950 -0.170 0.000 2.974 119 F HA 0.613 5.140 4.527 0.000 0.000 0.357 119 F C -0.068 175.703 175.800 -0.048 0.000 1.114 119 F CA -0.886 57.045 58.000 -0.115 0.000 1.099 119 F CB 0.352 39.266 39.000 -0.143 0.000 1.205 119 F HN 0.403 nan 8.300 nan 0.000 0.535 120 D N 0.913 121.380 120.400 0.111 0.000 2.722 120 D HA 0.517 5.158 4.640 0.000 0.000 0.231 120 D C -1.342 175.091 176.300 0.220 0.000 1.218 120 D CA -0.093 54.090 54.000 0.305 0.000 0.753 120 D CB 2.870 44.062 40.800 0.654 0.000 1.471 120 D HN 0.060 nan 8.370 nan 0.000 0.455 121 I N 1.935 122.629 120.570 0.206 0.000 2.548 121 I HA 0.372 4.542 4.170 0.000 0.000 0.287 121 I C -0.338 175.792 176.117 0.022 0.000 1.103 121 I CA -0.602 60.686 61.300 -0.020 0.000 1.049 121 I CB 2.175 39.955 38.000 -0.367 0.000 1.232 121 I HN 0.180 nan 8.210 nan 0.000 0.429 122 I N 6.596 127.129 120.570 -0.062 0.000 2.301 122 I HA 0.264 4.434 4.170 0.000 0.000 0.292 122 I C -0.159 175.900 176.117 -0.097 0.000 1.046 122 I CA -0.629 60.549 61.300 -0.204 0.000 1.282 122 I CB 1.301 39.131 38.000 -0.285 0.000 1.409 122 I HN 0.222 nan 8.210 nan 0.000 0.484 123 V N 5.731 125.621 119.914 -0.041 0.000 2.509 123 V HA 0.318 4.438 4.120 0.000 0.000 0.284 123 V C 0.313 176.337 176.094 -0.116 0.000 1.047 123 V CA -0.210 62.062 62.300 -0.047 0.000 0.952 123 V CB 1.601 33.453 31.823 0.048 0.000 0.988 123 V HN 0.678 nan 8.190 nan 0.000 0.469 124 T N 3.320 117.764 114.554 -0.183 0.000 2.809 124 T HA 0.495 4.845 4.350 0.000 0.000 0.284 124 T C 0.163 174.769 174.700 -0.157 0.000 0.992 124 T CA -0.454 61.558 62.100 -0.147 0.000 0.957 124 T CB 1.381 70.166 68.868 -0.139 0.000 0.942 124 T HN 0.944 nan 8.240 nan 0.000 0.439 125 T N 0.446 114.935 114.554 -0.107 0.000 2.897 125 T HA 0.415 4.765 4.350 0.000 0.000 0.278 125 T C 1.181 175.837 174.700 -0.074 0.000 0.981 125 T CA -0.716 61.330 62.100 -0.091 0.000 0.973 125 T CB 1.153 69.989 68.868 -0.054 0.000 1.092 125 T HN 0.507 nan 8.240 nan 0.000 0.543 126 E N 0.242 120.406 120.200 -0.059 0.000 2.153 126 E HA -0.115 4.235 4.350 0.000 0.000 0.194 126 E C 2.238 178.814 176.600 -0.039 0.000 0.988 126 E CA 1.397 57.768 56.400 -0.047 0.000 0.811 126 E CB -0.112 29.567 29.700 -0.035 0.000 0.746 126 E HN 0.797 nan 8.360 nan 0.000 0.466 127 S N -1.153 114.526 115.700 -0.035 0.000 2.515 127 S HA 0.071 4.541 4.470 0.000 0.000 0.231 127 S C 1.615 176.193 174.600 -0.036 0.000 0.987 127 S CA 0.502 58.684 58.200 -0.030 0.000 0.936 127 S CB 0.498 63.683 63.200 -0.024 0.000 0.766 127 S HN 0.380 nan 8.310 nan 0.000 0.528 128 G N 0.658 109.431 108.800 -0.045 0.000 2.179 128 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 128 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 128 G C -0.449 174.417 174.900 -0.056 0.000 0.990 128 G CA -0.098 44.971 45.100 -0.051 0.000 0.646 128 G HN 0.514 nan 8.290 nan 0.000 0.517 129 D N 0.940 121.310 120.400 -0.050 0.000 2.383 129 D HA 0.398 5.038 4.640 0.000 0.000 0.252 129 D C 0.416 176.681 176.300 -0.058 0.000 1.166 129 D CA 0.573 54.544 54.000 -0.048 0.000 0.879 129 D CB 1.876 42.657 40.800 -0.031 0.000 1.164 129 D HN 0.136 nan 8.370 nan 0.000 0.462 130 V N 2.317 122.191 119.914 -0.067 0.000 2.667 130 V HA 0.665 4.785 4.120 0.000 0.000 0.308 130 V C 0.459 176.521 176.094 -0.055 0.000 1.048 130 V CA -0.401 61.851 62.300 -0.079 0.000 0.928 130 V CB 2.105 33.864 31.823 -0.105 0.000 1.004 130 V HN 0.637 nan 8.190 nan 0.000 0.444 131 T N 2.166 116.695 114.554 -0.042 0.000 2.774 131 T HA 0.404 4.754 4.350 0.000 0.000 0.325 131 T C -2.141 172.589 174.700 0.051 0.000 1.753 131 T CA -0.461 61.673 62.100 0.056 0.000 1.024 131 T CB 0.854 69.794 68.868 0.120 0.000 1.628 131 T HN 0.393 nan 8.240 nan 0.000 0.497 132 Y N 1.687 122.122 120.300 0.226 0.000 2.350 132 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 132 Y C 1.018 177.007 175.900 0.148 0.000 1.006 132 Y CA -0.307 57.908 58.100 0.190 0.000 1.166 132 Y CB 1.072 39.641 38.460 0.182 0.000 1.168 132 Y HN 0.440 nan 8.280 nan 0.000 0.502 133 V N 3.942 124.001 119.914 0.242 0.000 3.209 133 V HA -0.170 3.950 4.120 0.000 0.000 0.305 133 V C 0.048 176.252 176.094 0.183 0.000 1.127 133 V CA 0.115 62.529 62.300 0.190 0.000 1.235 133 V CB 0.368 32.261 31.823 0.117 0.000 0.987 133 V HN 0.847 nan 8.190 nan 0.000 0.499 134 D N 1.270 121.774 120.400 0.172 0.000 2.283 134 D HA 0.154 4.795 4.640 0.000 0.000 0.248 134 D C 0.657 176.963 176.300 0.010 0.000 1.072 134 D CA -0.476 53.573 54.000 0.083 0.000 0.929 134 D CB 0.700 41.576 40.800 0.127 0.000 1.182 134 D HN 0.568 nan 8.370 nan 0.000 0.433 135 D N -0.047 120.274 120.400 -0.131 0.000 2.239 135 D HA -0.271 4.369 4.640 0.000 0.000 0.202 135 D C 0.860 177.019 176.300 -0.236 0.000 0.993 135 D CA 1.450 55.331 54.000 -0.198 0.000 0.874 135 D CB -0.017 40.592 40.800 -0.319 0.000 0.922 135 D HN 0.539 nan 8.370 nan 0.000 0.464 136 Y N -0.885 119.373 120.300 -0.070 0.000 2.184 136 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 136 Y C 2.143 178.081 175.900 0.063 0.000 1.129 136 Y CA 0.959 59.058 58.100 -0.000 0.000 1.144 136 Y CB -0.434 38.028 38.460 0.002 0.000 0.995 136 Y HN 0.039 nan 8.280 nan 0.000 0.513 137 M N 0.036 119.777 119.600 0.235 0.000 2.159 137 M HA -0.222 4.258 4.480 0.000 0.000 0.263 137 M C 2.242 178.667 176.300 0.208 0.000 1.063 137 M CA 1.594 57.027 55.300 0.221 0.000 1.110 137 M CB -0.588 32.147 32.600 0.224 0.000 1.374 137 M HN 0.376 nan 8.290 nan 0.000 0.411 138 M N -0.516 119.165 119.600 0.135 0.000 2.106 138 M HA -0.283 4.198 4.480 0.000 0.000 0.259 138 M C 2.049 178.453 176.300 0.173 0.000 1.068 138 M CA 2.209 57.577 55.300 0.113 0.000 1.100 138 M CB -0.341 32.281 32.600 0.037 0.000 1.351 138 M HN 0.483 nan 8.290 nan 0.000 0.404 139 E N -0.863 119.409 120.200 0.120 0.000 2.152 139 E HA -0.137 4.213 4.350 0.000 0.000 0.192 139 E C 1.677 178.368 176.600 0.152 0.000 0.983 139 E CA 1.446 57.921 56.400 0.125 0.000 0.818 139 E CB 0.137 29.877 29.700 0.068 0.000 0.758 139 E HN 0.553 nan 8.360 nan 0.000 0.467 140 S N 0.250 116.048 115.700 0.163 0.000 2.387 140 S HA -0.094 4.376 4.470 0.000 0.000 0.226 140 S C 1.456 176.119 174.600 0.105 0.000 1.026 140 S CA 0.640 58.910 58.200 0.117 0.000 0.972 140 S CB -0.359 62.916 63.200 0.125 0.000 0.814 140 S HN 0.336 nan 8.310 nan 0.000 0.477 141 F N 2.239 122.240 119.950 0.084 0.000 2.026 141 F HA -0.246 4.281 4.527 0.000 0.000 0.296 141 F C 2.495 178.439 175.800 0.240 0.000 1.133 141 F CA 1.443 59.553 58.000 0.185 0.000 1.188 141 F CB -0.788 38.317 39.000 0.175 0.000 0.968 141 F HN 0.178 nan 8.300 nan 0.000 0.476 142 C N 0.967 120.566 119.300 0.497 0.000 2.401 142 C HA -0.214 4.246 4.460 0.000 0.000 0.276 142 C C 2.580 177.706 174.990 0.226 0.000 1.233 142 C CA 1.370 60.652 59.018 0.440 0.000 1.753 142 C CB -1.559 26.399 27.740 0.364 0.000 2.029 142 C HN 0.572 nan 8.230 nan 0.000 0.478 143 N N 0.533 119.302 118.700 0.114 0.000 2.135 143 N HA -0.085 4.655 4.740 0.000 0.000 0.186 143 N C 1.792 177.244 175.510 -0.097 0.000 1.027 143 N CA 1.707 54.777 53.050 0.033 0.000 0.849 143 N CB -0.833 37.671 38.487 0.028 0.000 1.002 143 N HN 0.485 nan 8.380 nan 0.000 0.425 144 T N 0.460 114.863 114.554 -0.251 0.000 2.708 144 T HA -0.036 4.314 4.350 0.000 0.000 0.266 144 T C 1.457 175.761 174.700 -0.660 0.000 1.037 144 T CA 1.069 62.846 62.100 -0.537 0.000 1.146 144 T CB -0.309 68.044 68.868 -0.860 0.000 0.865 144 T HN 0.223 nan 8.240 nan 0.000 0.435 145 F N 0.895 120.729 119.950 -0.194 0.000 2.765 145 F HA 0.332 4.859 4.527 0.000 0.000 0.302 145 F C 0.709 176.355 175.800 -0.256 0.000 1.111 145 F CA -0.339 57.513 58.000 -0.247 0.000 1.359 145 F CB -0.226 38.552 39.000 -0.370 0.000 1.097 145 F HN -0.078 nan 8.300 nan 0.000 0.577 146 K N 0.302 120.693 120.400 -0.014 0.000 3.353 146 K HA -0.191 4.129 4.320 0.000 0.000 0.272 146 K C -0.943 175.685 176.600 0.048 0.000 1.071 146 K CA 0.142 56.429 56.287 0.000 0.000 0.789 146 K CB -2.098 30.361 32.500 -0.067 0.000 1.325 146 K HN 0.228 nan 8.250 nan 0.000 0.464 147 F N 0.631 120.723 119.950 0.237 0.000 2.538 147 F HA 0.425 4.952 4.527 0.000 0.000 0.325 147 F C 1.058 176.960 175.800 0.171 0.000 1.066 147 F CA -0.944 57.183 58.000 0.212 0.000 0.946 147 F CB 1.477 40.587 39.000 0.182 0.000 1.199 147 F HN -0.145 nan 8.300 nan 0.000 0.473 148 K N 1.759 122.340 120.400 0.301 0.000 2.109 148 K HA 0.670 4.990 4.320 0.000 0.000 0.243 148 K C -0.826 175.858 176.600 0.140 0.000 1.006 148 K CA -0.613 55.840 56.287 0.276 0.000 0.917 148 K CB 1.271 33.904 32.500 0.221 0.000 1.081 148 K HN 0.562 nan 8.250 nan 0.000 0.468 149 M N 0.547 120.244 119.600 0.161 0.000 2.658 149 M HA 0.378 4.858 4.480 0.000 0.000 0.295 149 M C -0.832 175.418 176.300 -0.084 0.000 1.248 149 M CA -1.076 54.237 55.300 0.022 0.000 0.843 149 M CB 2.091 34.735 32.600 0.072 0.000 1.749 149 M HN 0.582 nan 8.290 nan 0.000 0.464 150 A N 1.831 124.623 122.820 -0.047 0.000 2.454 150 A HA 0.504 4.824 4.320 0.000 0.000 0.260 150 A C -2.448 175.026 177.584 -0.183 0.000 1.106 150 A CA -1.170 50.796 52.037 -0.118 0.000 0.780 150 A CB -0.945 18.057 19.000 0.005 0.000 1.044 150 A HN 0.397 nan 8.150 nan 0.000 0.498 151 P HA -0.038 nan 4.420 nan 0.000 0.261 151 P C -0.278 177.072 177.300 0.084 0.000 1.165 151 P CA 0.195 63.176 63.100 -0.198 0.000 0.759 151 P CB 0.223 31.717 31.700 -0.343 0.000 0.772 152 L N 5.273 126.645 121.223 0.248 0.000 2.433 152 L HA 0.055 4.395 4.340 0.000 0.000 0.275 152 L C 0.490 177.465 176.870 0.175 0.000 1.128 152 L CA 0.655 55.594 54.840 0.164 0.000 0.875 152 L CB -0.344 41.782 42.059 0.113 0.000 1.171 152 L HN 0.379 nan 8.230 nan 0.000 0.463 153 L N 5.340 126.608 121.223 0.074 0.000 2.607 153 L HA 0.426 4.766 4.340 0.000 0.000 0.228 153 L C 0.772 177.624 176.870 -0.030 0.000 1.123 153 L CA 0.270 55.120 54.840 0.017 0.000 0.890 153 L CB -0.705 41.304 42.059 -0.083 0.000 1.103 153 L HN 0.949 nan 8.230 nan 0.000 0.468 154 G N 1.851 110.643 108.800 -0.014 0.000 3.055 154 G HA2 -0.091 3.869 3.960 0.000 0.000 0.685 154 G HA3 -0.091 3.869 3.960 0.000 0.000 0.685 154 G C -0.796 174.106 174.900 0.003 0.000 1.212 154 G CA -0.983 44.104 45.100 -0.021 0.000 0.822 154 G HN 0.232 nan 8.290 nan 0.000 0.610 155 R N 1.889 122.396 120.500 0.012 0.000 2.310 155 R HA 0.836 5.176 4.340 0.000 0.000 0.324 155 R C 0.325 176.676 176.300 0.085 0.000 0.955 155 R CA -0.123 56.008 56.100 0.050 0.000 0.830 155 R CB 1.588 31.888 30.300 -0.000 0.000 1.154 155 R HN 1.672 nan 8.270 nan 0.000 0.458 156 G N 2.403 111.270 108.800 0.111 0.000 2.896 156 G HA2 0.295 4.255 3.960 0.000 0.000 0.247 156 G HA3 0.295 4.255 3.960 0.000 0.000 0.247 156 G C -1.324 173.658 174.900 0.135 0.000 1.187 156 G CA -0.699 44.464 45.100 0.104 0.000 0.837 156 G HN 0.333 nan 8.290 nan 0.000 0.559 157 K N -0.025 120.426 120.400 0.084 0.000 2.144 157 K HA 0.489 4.809 4.320 0.000 0.000 0.270 157 K C 0.714 177.301 176.600 -0.022 0.000 1.005 157 K CA -0.765 55.564 56.287 0.071 0.000 0.932 157 K CB 0.983 33.517 32.500 0.056 0.000 1.021 157 K HN 0.298 nan 8.250 nan 0.000 0.462 158 F N 2.387 122.120 119.950 -0.362 0.000 2.032 158 F HA -0.361 4.166 4.527 0.000 0.000 0.297 158 F C 1.392 176.995 175.800 -0.329 0.000 1.125 158 F CA 2.189 59.793 58.000 -0.661 0.000 1.202 158 F CB -0.118 38.235 39.000 -1.078 0.000 0.958 158 F HN 0.718 nan 8.300 nan 0.000 0.491 159 E N 0.354 120.456 120.200 -0.164 0.000 2.086 159 E HA -0.247 4.103 4.350 0.000 0.000 0.200 159 E C 1.993 178.484 176.600 -0.181 0.000 1.012 159 E CA 1.929 58.237 56.400 -0.154 0.000 0.812 159 E CB -0.647 29.066 29.700 0.022 0.000 0.743 159 E HN 0.529 nan 8.360 nan 0.000 0.453 160 E N 0.129 120.257 120.200 -0.120 0.000 2.150 160 E HA -0.078 4.273 4.350 0.000 0.000 0.193 160 E C 2.180 178.707 176.600 -0.121 0.000 0.985 160 E CA 0.673 57.018 56.400 -0.091 0.000 0.814 160 E CB -0.077 29.598 29.700 -0.043 0.000 0.752 160 E HN 0.364 nan 8.360 nan 0.000 0.466 161 L N 0.318 121.440 121.223 -0.168 0.000 2.249 161 L HA 0.030 4.370 4.340 0.000 0.000 0.207 161 L C 2.210 178.987 176.870 -0.155 0.000 1.090 161 L CA 0.130 54.883 54.840 -0.145 0.000 0.802 161 L CB -0.090 41.926 42.059 -0.071 0.000 0.947 161 L HN 0.075 nan 8.230 nan 0.000 0.453 162 I N 0.858 121.253 120.570 -0.290 0.000 3.241 162 I HA -0.175 3.995 4.170 0.000 0.000 0.280 162 I C 1.920 177.998 176.117 -0.065 0.000 1.320 162 I CA 1.239 62.424 61.300 -0.191 0.000 1.413 162 I CB -0.519 37.207 38.000 -0.455 0.000 1.060 162 I HN 0.263 nan 8.210 nan 0.000 0.500 163 K N -0.109 120.232 120.400 -0.098 0.000 2.296 163 K HA 0.049 4.369 4.320 0.000 0.000 0.200 163 K C 0.742 177.305 176.600 -0.062 0.000 1.048 163 K CA 0.158 56.407 56.287 -0.064 0.000 0.966 163 K CB 0.093 32.549 32.500 -0.073 0.000 0.754 163 K HN 0.255 nan 8.250 nan 0.000 0.466 164 L N 3.758 124.908 121.223 -0.122 0.000 2.490 164 L HA 0.072 4.412 4.340 0.000 0.000 0.274 164 L C -1.988 174.814 176.870 -0.112 0.000 1.201 164 L CA -1.715 52.991 54.840 -0.223 0.000 0.869 164 L CB -0.185 41.549 42.059 -0.541 0.000 1.123 164 L HN -0.040 nan 8.230 nan 0.000 0.484 165 P HA 0.090 nan 4.420 nan 0.000 0.276 165 P C -0.512 176.847 177.300 0.098 0.000 1.230 165 P CA -0.400 62.712 63.100 0.020 0.000 0.776 165 P CB 0.750 32.446 31.700 -0.007 0.000 0.888 166 N N 2.038 120.831 118.700 0.155 0.000 2.459 166 N HA -0.110 4.630 4.740 0.000 0.000 0.181 166 N C 0.453 176.017 175.510 0.089 0.000 1.046 166 N CA 1.062 54.201 53.050 0.149 0.000 0.904 166 N CB -0.219 38.291 38.487 0.038 0.000 0.964 166 N HN 0.565 nan 8.380 nan 0.000 0.444 167 D N 0.797 121.232 120.400 0.058 0.000 2.427 167 D HA 0.042 4.682 4.640 0.000 0.000 0.224 167 D C 0.554 176.860 176.300 0.010 0.000 1.157 167 D CA -0.533 53.487 54.000 0.033 0.000 0.828 167 D CB -0.461 40.355 40.800 0.027 0.000 0.974 167 D HN -0.007 nan 8.370 nan 0.000 0.498 168 L N -0.900 120.325 121.223 0.003 0.000 2.503 168 L HA 0.285 4.625 4.340 0.000 0.000 0.287 168 L C -0.026 176.809 176.870 -0.059 0.000 1.252 168 L CA -0.544 54.277 54.840 -0.032 0.000 0.835 168 L CB -0.723 41.306 42.059 -0.051 0.000 1.099 168 L HN -0.268 nan 8.230 nan 0.000 0.516 169 D N 0.299 120.647 120.400 -0.087 0.000 2.382 169 D HA 0.202 4.843 4.640 0.000 0.000 0.245 169 D C 0.123 176.289 176.300 -0.224 0.000 1.120 169 D CA 0.271 54.175 54.000 -0.159 0.000 0.890 169 D CB 0.791 41.506 40.800 -0.142 0.000 1.201 169 D HN 0.810 nan 8.370 nan 0.000 0.433 170 S N 0.835 116.281 115.700 -0.424 0.000 2.546 170 S HA 0.054 4.524 4.470 0.000 0.000 0.290 170 S C 1.121 175.517 174.600 -0.341 0.000 1.290 170 S CA -0.582 57.351 58.200 -0.445 0.000 1.069 170 S CB 0.334 62.929 63.200 -1.008 0.000 0.846 170 S HN 0.359 nan 8.310 nan 0.000 0.495 171 V N 4.067 123.844 119.914 -0.229 0.000 3.621 171 V HA 0.178 4.298 4.120 0.000 0.000 0.285 171 V C 1.587 177.488 176.094 -0.322 0.000 1.346 171 V CA 0.490 62.637 62.300 -0.255 0.000 1.104 171 V CB -0.261 31.438 31.823 -0.207 0.000 0.913 171 V HN 0.642 nan 8.190 nan 0.000 0.432 172 V N 0.955 120.753 119.914 -0.195 0.000 2.324 172 V HA -0.325 3.795 4.120 0.000 0.000 0.250 172 V C 2.830 178.950 176.094 0.044 0.000 1.060 172 V CA 2.871 65.125 62.300 -0.076 0.000 1.042 172 V CB -0.902 30.963 31.823 0.070 0.000 0.650 172 V HN 0.619 nan 8.190 nan 0.000 0.450 173 Q N -0.779 119.031 119.800 0.016 0.000 2.119 173 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 173 Q C 2.088 178.101 176.000 0.022 0.000 0.972 173 Q CA 1.588 57.429 55.803 0.063 0.000 0.847 173 Q CB -0.199 28.557 28.738 0.030 0.000 0.903 173 Q HN 0.650 nan 8.270 nan 0.000 0.433 174 D N -0.241 120.090 120.400 -0.115 0.000 2.117 174 D HA -0.155 4.485 4.640 0.000 0.000 0.198 174 D C 1.655 177.814 176.300 -0.234 0.000 0.982 174 D CA 0.876 54.792 54.000 -0.140 0.000 0.828 174 D CB -0.238 40.446 40.800 -0.193 0.000 0.967 174 D HN 0.234 nan 8.370 nan 0.000 0.464 175 Y N 2.336 122.219 120.300 -0.695 0.000 2.114 175 Y HA -0.241 4.310 4.550 0.000 0.000 0.282 175 Y C 1.945 177.820 175.900 -0.042 0.000 1.165 175 Y CA 1.684 59.412 58.100 -0.620 0.000 1.148 175 Y CB -0.319 37.806 38.460 -0.559 0.000 0.972 175 Y HN -0.097 nan 8.280 nan 0.000 0.504 176 N N -0.158 118.590 118.700 0.080 0.000 2.166 176 N HA -0.212 4.528 4.740 0.000 0.000 0.186 176 N C 1.835 177.394 175.510 0.081 0.000 1.019 176 N CA 1.552 54.660 53.050 0.096 0.000 0.856 176 N CB -0.796 37.844 38.487 0.256 0.000 0.993 176 N HN 0.483 nan 8.380 nan 0.000 0.426 177 F N 2.210 122.172 119.950 0.020 0.000 2.102 177 F HA -0.168 4.359 4.527 0.000 0.000 0.298 177 F C 2.319 178.218 175.800 0.166 0.000 1.105 177 F CA 1.384 59.461 58.000 0.128 0.000 1.239 177 F CB -0.739 38.330 39.000 0.116 0.000 0.991 177 F HN -0.080 nan 8.300 nan 0.000 0.474 178 T N 0.324 114.983 114.554 0.175 0.000 2.720 178 T HA -0.187 4.163 4.350 0.000 0.000 0.268 178 T C 2.145 176.801 174.700 -0.073 0.000 1.037 178 T CA 1.734 63.892 62.100 0.097 0.000 1.144 178 T CB -0.735 68.337 68.868 0.340 0.000 0.864 178 T HN 0.162 nan 8.240 nan 0.000 0.444 179 V N 1.728 121.540 119.914 -0.170 0.000 2.490 179 V HA -0.176 3.944 4.120 0.000 0.000 0.250 179 V C 2.179 178.160 176.094 -0.189 0.000 1.061 179 V CA 1.795 63.982 62.300 -0.189 0.000 1.064 179 V CB -0.614 31.067 31.823 -0.236 0.000 0.670 179 V HN 0.416 nan 8.190 nan 0.000 0.461 180 D N -0.987 119.253 120.400 -0.267 0.000 2.149 180 D HA -0.082 4.558 4.640 0.000 0.000 0.201 180 D C 1.964 177.880 176.300 -0.639 0.000 0.972 180 D CA 1.283 55.006 54.000 -0.461 0.000 0.835 180 D CB -0.118 40.317 40.800 -0.608 0.000 0.966 180 D HN 0.652 nan 8.370 nan 0.000 0.476 181 H N -1.568 117.310 119.070 -0.320 0.000 2.750 181 H HA 0.518 5.074 4.556 0.000 0.000 0.263 181 H C 1.233 176.457 175.328 -0.173 0.000 0.964 181 H CA 0.667 56.547 56.048 -0.280 0.000 1.205 181 H CB 0.779 30.272 29.762 -0.448 0.000 1.454 181 H HN 0.090 nan 8.280 nan 0.000 0.503 182 A N 0.127 122.917 122.820 -0.050 0.000 2.211 182 A HA 0.584 4.904 4.320 0.000 0.000 0.208 182 A C 0.954 178.521 177.584 -0.028 0.000 1.250 182 A CA 0.506 52.532 52.037 -0.018 0.000 0.935 182 A CB 0.360 19.370 19.000 0.016 0.000 0.982 182 A HN 0.451 nan 8.150 nan 0.000 0.490 183 G N -1.359 107.409 108.800 -0.054 0.000 2.640 183 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 183 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 183 G C 0.137 175.018 174.900 -0.030 0.000 1.229 183 G CA -0.178 44.895 45.100 -0.045 0.000 0.796 183 G HN 0.905 nan 8.290 nan 0.000 0.654 184 L N 1.991 123.200 121.223 -0.023 0.000 2.012 184 L HA -0.047 4.294 4.340 0.000 0.000 0.210 184 L C 3.021 179.927 176.870 0.060 0.000 1.073 184 L CA 3.051 57.900 54.840 0.014 0.000 0.748 184 L CB -0.635 41.450 42.059 0.044 0.000 0.891 184 L HN 0.830 nan 8.230 nan 0.000 0.431 185 V N 0.009 119.949 119.914 0.045 0.000 2.252 185 V HA -0.366 3.754 4.120 0.000 0.000 0.249 185 V C 2.307 178.439 176.094 0.063 0.000 1.056 185 V CA 2.161 64.494 62.300 0.055 0.000 1.022 185 V CB -0.916 30.923 31.823 0.026 0.000 0.641 185 V HN 0.485 nan 8.190 nan 0.000 0.445 186 D N 0.276 120.701 120.400 0.042 0.000 2.123 186 D HA -0.135 4.505 4.640 0.000 0.000 0.196 186 D C 2.176 178.521 176.300 0.075 0.000 0.992 186 D CA 1.725 55.749 54.000 0.039 0.000 0.833 186 D CB -0.433 40.382 40.800 0.026 0.000 0.954 186 D HN 0.462 nan 8.370 nan 0.000 0.455 187 A N 0.719 123.607 122.820 0.113 0.000 1.930 187 A HA -0.159 4.161 4.320 0.000 0.000 0.217 187 A C 2.007 179.845 177.584 0.424 0.000 1.175 187 A CA 1.195 53.378 52.037 0.243 0.000 0.627 187 A CB -0.366 18.602 19.000 -0.054 0.000 0.815 187 A HN 0.102 nan 8.150 nan 0.000 0.443 188 N N 0.488 119.384 118.700 0.328 0.000 2.142 188 N HA -0.149 4.591 4.740 0.000 0.000 0.186 188 N C 1.707 177.355 175.510 0.230 0.000 1.023 188 N CA 1.735 55.008 53.050 0.371 0.000 0.852 188 N CB -0.314 38.334 38.487 0.269 0.000 0.998 188 N HN 0.806 nan 8.380 nan 0.000 0.424 189 K N -0.082 120.394 120.400 0.127 0.000 2.296 189 K HA 0.057 4.377 4.320 0.000 0.000 0.200 189 K C 0.964 177.546 176.600 -0.030 0.000 1.048 189 K CA 0.049 56.366 56.287 0.051 0.000 0.966 189 K CB -0.354 32.166 32.500 0.033 0.000 0.754 189 K HN -0.004 nan 8.250 nan 0.000 0.466 190 C N 2.379 121.628 119.300 -0.086 0.000 2.611 190 C HA 0.104 4.564 4.460 0.000 0.000 0.416 190 C C 0.410 175.067 174.990 -0.555 0.000 1.366 190 C CA -0.476 58.302 59.018 -0.399 0.000 1.761 190 C CB -0.355 26.969 27.740 -0.693 0.000 2.619 190 C HN 0.325 nan 8.230 nan 0.000 0.606 191 V N 7.677 127.256 119.914 -0.557 0.000 2.277 191 V HA 0.259 4.379 4.120 0.000 0.000 0.269 191 V C -0.246 175.579 176.094 -0.448 0.000 1.036 191 V CA -0.438 61.630 62.300 -0.386 0.000 0.821 191 V CB -0.158 31.555 31.823 -0.183 0.000 1.052 191 V HN 0.970 nan 8.190 nan 0.000 0.462 192 W N 3.039 124.356 121.300 0.028 0.000 2.170 192 W HA 0.309 4.969 4.660 0.000 0.000 0.336 192 W C 1.011 177.515 176.519 -0.025 0.000 1.283 192 W CA -0.362 56.993 57.345 0.016 0.000 1.224 192 W CB 0.225 29.704 29.460 0.032 0.000 1.132 192 W HN 0.679 nan 8.180 nan 0.000 0.571 193 N N 1.083 119.887 118.700 0.173 0.000 2.524 193 N HA 0.598 5.338 4.740 0.000 0.000 0.283 193 N C -0.773 174.760 175.510 0.038 0.000 1.142 193 N CA -0.924 52.162 53.050 0.061 0.000 0.984 193 N CB 1.220 39.728 38.487 0.035 0.000 1.155 193 N HN 0.499 nan 8.380 nan 0.000 0.467 194 A N 1.810 124.612 122.820 -0.029 0.000 2.736 194 A HA 0.194 4.514 4.320 0.000 0.000 0.335 194 A C -0.317 177.234 177.584 -0.056 0.000 1.446 194 A CA -0.607 51.389 52.037 -0.068 0.000 1.028 194 A CB 0.014 18.916 19.000 -0.163 0.000 1.154 194 A HN 0.742 nan 8.150 nan 0.000 0.507 195 E N 1.086 121.264 120.200 -0.036 0.000 2.195 195 E HA 0.526 4.876 4.350 0.000 0.000 0.271 195 E C -0.429 176.151 176.600 -0.033 0.000 0.923 195 E CA -0.609 55.773 56.400 -0.031 0.000 0.790 195 E CB 2.154 31.841 29.700 -0.022 0.000 1.155 195 E HN 0.552 nan 8.360 nan 0.000 0.402 196 A N 3.823 126.627 122.820 -0.025 0.000 3.245 196 A HA 0.177 4.498 4.320 0.000 0.000 0.282 196 A C 0.493 178.065 177.584 -0.020 0.000 1.417 196 A CA -0.220 51.805 52.037 -0.020 0.000 1.149 196 A CB -0.198 18.797 19.000 -0.009 0.000 1.155 196 A HN 0.444 nan 8.150 nan 0.000 0.602 197 K N -0.155 120.229 120.400 -0.027 0.000 3.237 197 K HA 0.468 4.788 4.320 0.000 0.000 0.182 197 K C 1.268 177.854 176.600 -0.023 0.000 1.145 197 K CA 0.514 56.787 56.287 -0.024 0.000 1.470 197 K CB 0.197 32.680 32.500 -0.028 0.000 2.031 197 K HN 0.402 nan 8.250 nan 0.000 0.521 198 G N -0.560 108.224 108.800 -0.026 0.000 3.668 198 G HA2 -0.014 3.946 3.960 0.000 0.000 0.185 198 G HA3 -0.014 3.946 3.960 0.000 0.000 0.185 198 G C 0.608 175.494 174.900 -0.024 0.000 1.159 198 G CA -0.230 44.858 45.100 -0.019 0.000 0.875 198 G HN 0.342 nan 8.290 nan 0.000 0.689 199 E N 0.050 120.229 120.200 -0.035 0.000 2.130 199 E HA -0.016 4.334 4.350 0.000 0.000 0.196 199 E C 1.157 177.728 176.600 -0.048 0.000 0.998 199 E CA 1.598 57.974 56.400 -0.040 0.000 0.806 199 E CB 0.072 29.744 29.700 -0.047 0.000 0.738 199 E HN 0.543 nan 8.360 nan 0.000 0.459 200 V N -2.034 117.832 119.914 -0.080 0.000 3.078 200 V HA 0.372 4.492 4.120 0.000 0.000 0.311 200 V C -0.204 175.810 176.094 -0.133 0.000 1.138 200 V CA -1.595 60.638 62.300 -0.113 0.000 1.007 200 V CB 1.047 32.737 31.823 -0.222 0.000 1.045 200 V HN 0.141 nan 8.190 nan 0.000 0.432 201 F N 0.584 120.495 119.950 -0.065 0.000 2.635 201 F HA 0.432 4.959 4.527 0.000 0.000 0.379 201 F C 0.596 176.363 175.800 -0.055 0.000 1.094 201 F CA 0.183 58.141 58.000 -0.070 0.000 1.300 201 F CB -0.787 38.148 39.000 -0.108 0.000 1.035 201 F HN 0.661 nan 8.300 nan 0.000 0.581 202 T N 4.432 119.061 114.554 0.126 0.000 2.888 202 T HA 0.444 4.794 4.350 0.000 0.000 0.301 202 T C 0.532 175.321 174.700 0.149 0.000 1.001 202 T CA 0.235 62.367 62.100 0.053 0.000 1.147 202 T CB 0.390 69.295 68.868 0.061 0.000 0.931 202 T HN 0.949 nan 8.240 nan 0.000 0.541 203 A N 2.473 125.319 122.820 0.043 0.000 2.313 203 A HA 0.282 4.602 4.320 0.000 0.000 0.261 203 A C 1.513 179.172 177.584 0.126 0.000 1.090 203 A CA -0.505 51.613 52.037 0.134 0.000 0.807 203 A CB 0.125 19.159 19.000 0.056 0.000 1.055 203 A HN 1.004 nan 8.150 nan 0.000 0.492 204 E N -0.209 120.076 120.200 0.142 0.000 2.153 204 E HA 0.163 4.513 4.350 0.000 0.000 0.194 204 E C 0.933 177.546 176.600 0.022 0.000 0.988 204 E CA 1.211 57.642 56.400 0.050 0.000 0.811 204 E CB -0.031 29.696 29.700 0.045 0.000 0.746 204 E HN 1.140 nan 8.360 nan 0.000 0.466 205 G N -1.253 107.577 108.800 0.051 0.000 2.347 205 G HA2 0.073 4.033 3.960 0.000 0.000 0.224 205 G HA3 0.073 4.033 3.960 0.000 0.000 0.224 205 G C -1.583 173.398 174.900 0.135 0.000 1.318 205 G CA -0.432 44.703 45.100 0.058 0.000 1.016 205 G HN 0.290 nan 8.290 nan 0.000 0.469 206 Y N -2.010 118.229 120.300 -0.101 0.000 2.597 206 Y HA 0.802 5.352 4.550 0.000 0.000 0.340 206 Y C -0.722 175.116 175.900 -0.103 0.000 1.097 206 Y CA -1.583 56.462 58.100 -0.093 0.000 1.037 206 Y CB 1.551 39.965 38.460 -0.076 0.000 1.305 206 Y HN 0.606 nan 8.280 nan 0.000 0.463 207 V N 3.683 123.575 119.914 -0.037 0.000 2.483 207 V HA 0.436 4.556 4.120 0.000 0.000 0.295 207 V C -0.493 175.624 176.094 0.037 0.000 1.035 207 V CA -0.788 61.445 62.300 -0.113 0.000 0.896 207 V CB 1.594 33.329 31.823 -0.146 0.000 0.986 207 V HN 0.794 nan 8.190 nan 0.000 0.447 208 L N 5.838 127.087 121.223 0.044 0.000 2.341 208 L HA 0.742 5.082 4.340 0.000 0.000 0.278 208 L C -0.522 176.508 176.870 0.266 0.000 1.005 208 L CA -0.424 54.562 54.840 0.243 0.000 0.818 208 L CB 1.703 43.955 42.059 0.322 0.000 1.259 208 L HN 0.884 nan 8.230 nan 0.000 0.418 209 K N 3.226 123.763 120.400 0.228 0.000 2.607 209 K HA 0.605 4.926 4.320 0.000 0.000 0.287 209 K C -3.050 173.218 176.600 -0.552 0.000 0.996 209 K CA -1.894 54.266 56.287 -0.212 0.000 0.876 209 K CB 1.522 33.855 32.500 -0.279 0.000 1.496 209 K HN 0.090 nan 8.250 nan 0.000 0.415 210 P HA 0.094 nan 4.420 nan 0.000 0.268 210 P C 0.211 177.210 177.300 -0.503 0.000 1.204 210 P CA -0.431 61.966 63.100 -1.172 0.000 0.768 210 P CB 0.553 31.643 31.700 -1.015 0.000 0.842 211 C N 1.859 120.965 119.300 -0.324 0.000 2.409 211 C HA -0.109 4.351 4.460 0.000 0.000 0.284 211 C C 0.793 175.475 174.990 -0.514 0.000 1.354 211 C CA 0.899 59.700 59.018 -0.363 0.000 1.787 211 C CB -1.547 26.023 27.740 -0.283 0.000 1.900 211 C HN 0.511 nan 8.230 nan 0.000 0.520 212 Y N 0.807 121.061 120.300 -0.077 0.000 2.388 212 Y HA 0.285 4.835 4.550 0.000 0.000 0.328 212 Y C -1.811 174.001 175.900 -0.146 0.000 0.963 212 Y CA -2.531 55.545 58.100 -0.041 0.000 1.240 212 Y CB 0.423 38.886 38.460 0.005 0.000 1.118 212 Y HN 0.097 nan 8.280 nan 0.000 0.484 213 P HA -0.120 nan 4.420 nan 0.000 0.165 213 P C 0.045 177.216 177.300 -0.216 0.000 1.190 213 P CA 0.427 63.410 63.100 -0.196 0.000 1.111 213 P CB -0.446 31.241 31.700 -0.020 0.000 1.648 214 S N 0.794 116.345 115.700 -0.248 0.000 2.584 214 S HA 0.315 4.785 4.470 0.000 0.000 0.270 214 S C -0.422 174.018 174.600 -0.265 0.000 1.346 214 S CA -0.374 57.754 58.200 -0.119 0.000 1.018 214 S CB 0.594 63.722 63.200 -0.120 0.000 0.899 214 S HN 0.324 nan 8.310 nan 0.000 0.542 215 W N -0.078 121.194 121.300 -0.046 0.000 2.992 215 W HA 0.602 5.262 4.660 0.000 0.000 0.342 215 W C -0.822 175.688 176.519 -0.016 0.000 1.176 215 W CA -1.000 56.325 57.345 -0.034 0.000 1.118 215 W CB 1.539 30.988 29.460 -0.018 0.000 1.457 215 W HN 0.501 nan 8.180 nan 0.000 0.573 216 L N 3.461 124.867 121.223 0.304 0.000 2.301 216 L HA 0.299 4.639 4.340 0.000 0.000 0.278 216 L C 1.731 178.704 176.870 0.171 0.000 1.022 216 L CA -0.676 54.276 54.840 0.188 0.000 0.854 216 L CB 1.086 43.252 42.059 0.179 0.000 1.226 216 L HN 0.657 nan 8.230 nan 0.000 0.429 217 R N 2.178 122.747 120.500 0.116 0.000 2.198 217 R HA -0.265 4.075 4.340 0.000 0.000 0.258 217 R C 1.242 177.575 176.300 0.055 0.000 1.173 217 R CA 2.159 58.297 56.100 0.063 0.000 0.991 217 R CB -0.681 29.642 30.300 0.038 0.000 0.879 217 R HN 0.765 nan 8.270 nan 0.000 0.460 218 N N 1.246 119.989 118.700 0.071 0.000 2.666 218 N HA -0.084 4.656 4.740 0.000 0.000 0.194 218 N C 0.804 176.349 175.510 0.059 0.000 1.220 218 N CA 1.386 54.472 53.050 0.060 0.000 0.928 218 N CB 0.008 38.537 38.487 0.070 0.000 0.997 218 N HN 0.608 nan 8.380 nan 0.000 0.447 219 G N -0.508 108.336 108.800 0.073 0.000 2.130 219 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 219 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 219 G C -0.594 174.389 174.900 0.138 0.000 0.999 219 G CA -0.088 45.054 45.100 0.070 0.000 0.686 219 G HN 0.587 nan 8.290 nan 0.000 0.515 220 N N -1.104 117.721 118.700 0.208 0.000 2.405 220 N HA 0.643 5.383 4.740 0.000 0.000 0.285 220 N C -0.301 175.371 175.510 0.271 0.000 1.262 220 N CA -0.999 52.169 53.050 0.198 0.000 0.773 220 N CB 1.629 40.163 38.487 0.078 0.000 1.490 220 N HN 0.241 nan 8.380 nan 0.000 0.486 221 R N 0.711 121.179 120.500 -0.053 0.000 2.598 221 R HA 0.447 4.787 4.340 0.000 0.000 0.279 221 R C -1.072 175.030 176.300 -0.330 0.000 0.984 221 R CA -0.533 55.233 56.100 -0.556 0.000 0.999 221 R CB 1.105 30.750 30.300 -1.093 0.000 1.114 221 R HN 0.267 nan 8.270 nan 0.000 0.493 222 V N 3.365 123.036 119.914 -0.405 0.000 2.276 222 V HA 0.407 4.527 4.120 0.000 0.000 0.249 222 V C -0.333 175.590 176.094 -0.286 0.000 1.160 222 V CA -0.131 62.050 62.300 -0.199 0.000 1.042 222 V CB 0.168 31.816 31.823 -0.292 0.000 1.224 222 V HN 0.769 nan 8.190 nan 0.000 0.496 223 A N 6.318 129.047 122.820 -0.152 0.000 2.437 223 A HA 0.874 5.194 4.320 0.000 0.000 0.293 223 A C -0.911 176.647 177.584 -0.044 0.000 1.038 223 A CA -0.483 51.452 52.037 -0.169 0.000 0.708 223 A CB 1.229 20.025 19.000 -0.340 0.000 1.251 223 A HN 0.605 nan 8.150 nan 0.000 0.409 224 I N 1.594 122.199 120.570 0.058 0.000 2.603 224 I HA 0.479 4.649 4.170 0.000 0.000 0.300 224 I C -0.006 176.062 176.117 -0.080 0.000 1.017 224 I CA -0.880 60.453 61.300 0.055 0.000 1.098 224 I CB 2.398 40.536 38.000 0.231 0.000 1.279 224 I HN 0.718 nan 8.210 nan 0.000 0.437 225 K N 3.733 124.050 120.400 -0.138 0.000 2.339 225 K HA 0.597 4.917 4.320 0.000 0.000 0.264 225 K C -1.381 175.035 176.600 -0.305 0.000 0.986 225 K CA -0.510 55.643 56.287 -0.222 0.000 0.866 225 K CB 1.280 33.672 32.500 -0.181 0.000 1.103 225 K HN 0.514 nan 8.250 nan 0.000 0.441 226 C N 4.447 123.375 119.300 -0.620 0.000 2.135 226 C HA 0.325 4.785 4.460 0.000 0.000 0.345 226 C C -0.138 174.495 174.990 -0.596 0.000 1.067 226 C CA -0.853 57.553 59.018 -1.019 0.000 1.517 226 C CB -1.252 25.495 27.740 -1.654 0.000 1.923 226 C HN 0.740 nan 8.230 nan 0.000 0.466 227 K N 3.259 123.489 120.400 -0.284 0.000 2.156 227 K HA 0.385 4.705 4.320 0.000 0.000 0.254 227 K C -0.032 176.570 176.600 0.004 0.000 0.950 227 K CA -0.316 55.911 56.287 -0.100 0.000 0.849 227 K CB 1.693 34.169 32.500 -0.040 0.000 1.100 227 K HN 0.763 nan 8.250 nan 0.000 0.434 228 N N -0.251 118.457 118.700 0.013 0.000 2.476 228 N HA 0.131 4.871 4.740 0.000 0.000 0.276 228 N C 0.067 175.603 175.510 0.043 0.000 1.204 228 N CA -0.490 52.588 53.050 0.046 0.000 0.974 228 N CB 1.382 39.892 38.487 0.038 0.000 1.204 228 N HN 0.284 nan 8.380 nan 0.000 0.543 229 S N -0.050 115.677 115.700 0.044 0.000 2.325 229 S HA -0.028 4.442 4.470 0.000 0.000 0.213 229 S C 0.172 174.780 174.600 0.013 0.000 1.031 229 S CA 1.164 59.382 58.200 0.030 0.000 0.984 229 S CB -0.420 62.795 63.200 0.025 0.000 0.939 229 S HN 0.897 nan 8.310 nan 0.000 0.438 248 S N -1.383 114.307 115.700 -0.015 0.000 2.690 248 S HA 0.583 5.054 4.470 0.000 0.000 0.285 248 S C 0.199 174.777 174.600 -0.037 0.000 1.135 248 S CA -0.579 57.604 58.200 -0.029 0.000 1.020 248 S CB 1.334 64.509 63.200 -0.040 0.000 1.159 248 S HN 0.280 nan 8.310 nan 0.000 0.534 249 E N 0.687 120.853 120.200 -0.057 0.000 2.127 249 E HA 0.576 4.926 4.350 0.000 0.000 0.262 249 E C 0.248 176.814 176.600 -0.056 0.000 1.144 249 E CA 0.014 56.383 56.400 -0.053 0.000 1.144 249 E CB 0.156 29.819 29.700 -0.061 0.000 1.297 249 E HN 0.799 nan 8.360 nan 0.000 0.469 250 A N 1.485 124.280 122.820 -0.041 0.000 2.419 250 A HA -0.100 4.220 4.320 0.000 0.000 0.220 250 A C 1.176 178.744 177.584 -0.026 0.000 2.887 250 A CA 0.281 52.296 52.037 -0.035 0.000 1.561 250 A CB -0.558 18.414 19.000 -0.047 0.000 0.167 250 A HN 0.344 nan 8.150 nan 0.000 0.543 251 D N 0.988 121.372 120.400 -0.026 0.000 2.197 251 D HA -0.028 4.612 4.640 0.000 0.000 0.212 251 D C 1.487 177.779 176.300 -0.014 0.000 0.963 251 D CA 1.629 55.618 54.000 -0.019 0.000 0.864 251 D CB 0.049 40.838 40.800 -0.018 0.000 1.009 251 D HN 0.600 nan 8.370 nan 0.000 0.479 252 N N -0.307 118.385 118.700 -0.013 0.000 2.353 252 N HA -0.064 4.676 4.740 0.000 0.000 0.185 252 N C 1.244 176.751 175.510 -0.004 0.000 1.098 252 N CA 0.481 53.527 53.050 -0.008 0.000 0.872 252 N CB -0.111 38.372 38.487 -0.007 0.000 0.970 252 N HN 0.117 nan 8.380 nan 0.000 0.467 253 K N 0.379 120.774 120.400 -0.008 0.000 2.217 253 K HA 0.055 4.375 4.320 0.000 0.000 0.202 253 K C 1.663 178.264 176.600 0.002 0.000 1.051 253 K CA 0.661 56.945 56.287 -0.004 0.000 0.952 253 K CB -0.271 32.223 32.500 -0.010 0.000 0.736 253 K HN 0.162 nan 8.250 nan 0.000 0.453 254 L N 1.087 122.309 121.223 -0.002 0.000 2.156 254 L HA 0.002 4.342 4.340 0.000 0.000 0.208 254 L C 1.879 178.751 176.870 0.005 0.000 1.095 254 L CA 1.257 56.096 54.840 -0.001 0.000 0.770 254 L CB -0.423 41.630 42.059 -0.010 0.000 0.914 254 L HN 0.184 nan 8.230 nan 0.000 0.439 255 V N 0.757 120.674 119.914 0.004 0.000 2.295 255 V HA -0.193 3.927 4.120 0.000 0.000 0.246 255 V C 2.860 178.970 176.094 0.027 0.000 1.049 255 V CA 1.683 63.989 62.300 0.011 0.000 1.024 255 V CB -1.516 30.311 31.823 0.006 0.000 0.648 255 V HN 0.585 nan 8.190 nan 0.000 0.447 256 G N 0.170 108.985 108.800 0.024 0.000 2.547 256 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 256 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 256 G C 1.489 176.423 174.900 0.056 0.000 1.140 256 G CA 1.509 46.628 45.100 0.031 0.000 0.760 256 G HN 0.442 nan 8.290 nan 0.000 0.583 257 I N 0.685 121.294 120.570 0.064 0.000 2.226 257 I HA -0.087 4.084 4.170 0.000 0.000 0.245 257 I C 2.802 179.037 176.117 0.197 0.000 1.100 257 I CA 0.737 62.106 61.300 0.116 0.000 1.374 257 I CB -0.388 37.663 38.000 0.085 0.000 1.057 257 I HN 0.139 nan 8.210 nan 0.000 0.413 258 L N -0.241 121.048 121.223 0.110 0.000 2.017 258 L HA -0.200 4.140 4.340 0.000 0.000 0.208 258 L C 2.690 179.670 176.870 0.182 0.000 1.073 258 L CA 1.344 56.246 54.840 0.104 0.000 0.745 258 L CB -0.952 41.117 42.059 0.016 0.000 0.894 258 L HN 0.237 nan 8.230 nan 0.000 0.432 259 A N -0.597 122.289 122.820 0.110 0.000 1.997 259 A HA -0.284 4.036 4.320 0.000 0.000 0.221 259 A C 2.301 179.939 177.584 0.090 0.000 1.172 259 A CA 2.090 54.176 52.037 0.083 0.000 0.645 259 A CB -1.292 17.737 19.000 0.048 0.000 0.813 259 A HN 0.608 nan 8.150 nan 0.000 0.454 260 C N -2.365 117.001 119.300 0.111 0.000 2.449 260 C HA -0.010 4.450 4.460 0.000 0.000 0.283 260 C C 1.881 176.794 174.990 -0.128 0.000 1.453 260 C CA 0.599 59.609 59.018 -0.015 0.000 1.779 260 C CB -1.820 25.877 27.740 -0.072 0.000 1.779 260 C HN 0.711 nan 8.230 nan 0.000 0.546 261 Y N -0.813 119.484 120.300 -0.005 0.000 2.449 261 Y HA 0.252 4.802 4.550 0.000 0.000 0.254 261 Y C 1.135 177.032 175.900 -0.006 0.000 1.140 261 Y CA 0.065 58.162 58.100 -0.005 0.000 1.272 261 Y CB -0.075 38.382 38.460 -0.006 0.000 1.114 261 Y HN -0.054 nan 8.280 nan 0.000 0.525 262 V N 2.828 122.814 119.914 0.120 0.000 2.370 262 V HA 0.226 4.346 4.120 0.000 0.000 0.257 262 V C 0.172 176.287 176.094 0.034 0.000 1.064 262 V CA -0.010 62.331 62.300 0.068 0.000 0.975 262 V CB -0.641 31.214 31.823 0.053 0.000 1.067 262 V HN 0.349 nan 8.190 nan 0.000 0.485 263 T N 1.689 116.259 114.554 0.028 0.000 2.900 263 T HA 0.457 4.807 4.350 0.000 0.000 0.303 263 T C 0.371 175.080 174.700 0.014 0.000 1.142 263 T CA -0.717 61.391 62.100 0.013 0.000 1.007 263 T CB 1.857 70.724 68.868 -0.002 0.000 1.156 263 T HN 0.162 nan 8.240 nan 0.000 0.490 264 L N 1.844 123.074 121.223 0.013 0.000 2.191 264 L HA 0.068 4.409 4.340 0.000 0.000 0.212 264 L C 2.074 178.949 176.870 0.009 0.000 1.103 264 L CA 1.923 56.772 54.840 0.014 0.000 0.769 264 L CB -1.269 40.800 42.059 0.018 0.000 0.908 264 L HN 0.889 nan 8.230 nan 0.000 0.438 265 N N -0.103 118.599 118.700 0.005 0.000 2.058 265 N HA -0.269 4.471 4.740 0.000 0.000 0.191 265 N C 2.172 177.685 175.510 0.006 0.000 1.037 265 N CA 1.798 54.849 53.050 0.002 0.000 0.848 265 N CB -0.237 38.248 38.487 -0.003 0.000 1.021 265 N HN 0.348 nan 8.380 nan 0.000 0.422 266 R N -0.036 120.470 120.500 0.011 0.000 2.083 266 R HA -0.113 4.227 4.340 0.000 0.000 0.237 266 R C 1.910 178.217 176.300 0.011 0.000 1.137 266 R CA 1.557 57.668 56.100 0.018 0.000 0.951 266 R CB -0.525 29.795 30.300 0.033 0.000 0.851 266 R HN 0.133 nan 8.270 nan 0.000 0.434 267 V N 1.730 121.649 119.914 0.009 0.000 2.231 267 V HA -0.346 3.774 4.120 0.000 0.000 0.248 267 V C 1.816 177.912 176.094 0.003 0.000 1.054 267 V CA 2.467 64.769 62.300 0.004 0.000 1.015 267 V CB -0.747 31.080 31.823 0.006 0.000 0.638 267 V HN 0.540 nan 8.190 nan 0.000 0.444 268 N N 0.160 118.861 118.700 0.002 0.000 2.272 268 N HA -0.183 4.557 4.740 0.000 0.000 0.185 268 N C 1.529 177.037 175.510 -0.003 0.000 1.014 268 N CA 1.166 54.214 53.050 -0.004 0.000 0.870 268 N CB -0.174 38.309 38.487 -0.006 0.000 0.975 268 N HN 0.509 nan 8.380 nan 0.000 0.433 269 N N 0.286 118.987 118.700 0.001 0.000 2.354 269 N HA -0.028 4.712 4.740 0.000 0.000 0.179 269 N C 1.583 177.094 175.510 0.003 0.000 1.021 269 N CA 0.524 53.575 53.050 0.002 0.000 0.887 269 N CB 0.075 38.566 38.487 0.006 0.000 0.974 269 N HN 0.079 nan 8.380 nan 0.000 0.437 270 V N 1.218 121.134 119.914 0.003 0.000 2.667 270 V HA -0.045 4.075 4.120 0.000 0.000 0.252 270 V C 2.143 178.239 176.094 0.003 0.000 1.065 270 V CA 0.868 63.170 62.300 0.003 0.000 1.083 270 V CB -0.220 31.604 31.823 0.001 0.000 0.692 270 V HN 0.195 nan 8.190 nan 0.000 0.468 271 I N -0.059 120.512 120.570 0.002 0.000 2.439 271 I HA -0.138 4.032 4.170 0.000 0.000 0.251 271 I C 2.397 178.511 176.117 -0.004 0.000 1.139 271 I CA 0.980 62.280 61.300 -0.000 0.000 1.438 271 I CB -0.220 37.775 38.000 -0.008 0.000 1.085 271 I HN 0.214 nan 8.210 nan 0.000 0.427 272 S N 0.556 116.253 115.700 -0.005 0.000 2.469 272 S HA -0.107 4.363 4.470 0.000 0.000 0.238 272 S C 1.416 176.015 174.600 -0.003 0.000 0.998 272 S CA 1.080 59.276 58.200 -0.006 0.000 0.957 272 S CB -0.174 63.023 63.200 -0.005 0.000 0.764 272 S HN 0.397 nan 8.310 nan 0.000 0.514 273 K N 0.744 121.143 120.400 -0.000 0.000 2.500 273 K HA 0.337 4.657 4.320 0.000 0.000 0.206 273 K C -0.236 176.366 176.600 0.003 0.000 1.034 273 K CA 0.198 56.485 56.287 0.001 0.000 1.179 273 K CB 0.302 32.803 32.500 0.002 0.000 0.884 273 K HN 0.309 nan 8.250 nan 0.000 0.493 274 I N -0.392 120.180 120.570 0.003 0.000 2.798 274 I HA 0.055 4.225 4.170 0.000 0.000 0.323 274 I C 1.273 177.392 176.117 0.003 0.000 1.468 274 I CA -0.523 60.781 61.300 0.006 0.000 0.800 274 I CB 0.981 38.989 38.000 0.013 0.000 2.090 274 I HN 0.163 nan 8.210 nan 0.000 0.584 275 G N 1.911 110.711 108.800 -0.001 0.000 2.960 275 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 275 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 275 G C 0.639 175.534 174.900 -0.008 0.000 1.073 275 G CA 1.228 46.325 45.100 -0.005 0.000 0.743 275 G HN 0.604 nan 8.290 nan 0.000 0.661 276 E N -0.445 119.754 120.200 -0.002 0.000 2.214 276 E HA 0.637 4.987 4.350 0.000 0.000 0.274 276 E C -0.821 175.780 176.600 0.002 0.000 0.977 276 E CA -0.758 55.640 56.400 -0.003 0.000 0.827 276 E CB 0.807 30.509 29.700 0.002 0.000 1.130 276 E HN 0.228 nan 8.360 nan 0.000 0.394 277 I N 3.077 123.642 120.570 -0.008 0.000 2.571 277 I HA 0.308 4.478 4.170 0.000 0.000 0.286 277 I C 0.121 176.234 176.117 -0.006 0.000 1.134 277 I CA -0.778 60.522 61.300 -0.001 0.000 1.052 277 I CB 1.950 39.925 38.000 -0.041 0.000 1.237 277 I HN 0.626 nan 8.210 nan 0.000 0.435 278 G N 5.679 114.508 108.800 0.049 0.000 2.504 278 G HA2 0.406 4.366 3.960 0.000 0.000 0.288 278 G HA3 0.406 4.366 3.960 0.000 0.000 0.288 278 G C -1.780 173.188 174.900 0.114 0.000 1.182 278 G CA -1.166 43.971 45.100 0.062 0.000 0.894 278 G HN 0.443 nan 8.290 nan 0.000 0.521 279 P HA 0.048 nan 4.420 nan 0.000 0.259 279 P C 0.255 177.838 177.300 0.473 0.000 1.307 279 P CA 0.804 64.034 63.100 0.216 0.000 0.768 279 P CB 0.101 31.878 31.700 0.129 0.000 1.199 280 K N -0.970 119.689 120.400 0.432 0.000 2.554 280 K HA 0.108 4.428 4.320 0.000 0.000 0.211 280 K C 0.133 176.924 176.600 0.319 0.000 1.226 280 K CA -0.123 56.369 56.287 0.341 0.000 1.025 280 K CB 0.525 33.127 32.500 0.171 0.000 1.021 280 K HN -0.115 nan 8.250 nan 0.000 0.600 281 D N 0.892 121.580 120.400 0.480 0.000 2.338 281 D HA -0.034 4.606 4.640 0.000 0.000 0.239 281 D C 0.955 177.442 176.300 0.312 0.000 1.095 281 D CA 0.032 54.245 54.000 0.355 0.000 0.888 281 D CB -0.208 40.770 40.800 0.297 0.000 0.899 281 D HN 0.076 nan 8.370 nan 0.000 0.525 282 F N 1.838 121.674 119.950 -0.190 0.000 2.063 282 F HA -0.276 4.252 4.527 0.000 0.000 0.298 282 F C 2.315 177.949 175.800 -0.276 0.000 1.105 282 F CA 2.247 59.746 58.000 -0.834 0.000 1.215 282 F CB -0.358 37.928 39.000 -1.191 0.000 0.972 282 F HN 0.120 nan 8.300 nan 0.000 0.483 283 G N -0.580 108.256 108.800 0.061 0.000 2.402 283 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 283 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 283 G C 1.682 176.574 174.900 -0.014 0.000 1.162 283 G CA 0.835 45.955 45.100 0.033 0.000 0.777 283 G HN 0.400 nan 8.290 nan 0.000 0.539 284 K N 0.097 120.512 120.400 0.025 0.000 2.032 284 K HA -0.096 4.224 4.320 0.000 0.000 0.209 284 K C 2.560 179.165 176.600 0.007 0.000 1.048 284 K CA 1.567 57.872 56.287 0.030 0.000 0.927 284 K CB -0.287 32.252 32.500 0.067 0.000 0.712 284 K HN 0.208 nan 8.250 nan 0.000 0.441 285 V N 2.457 122.376 119.914 0.009 0.000 2.216 285 V HA -0.351 3.769 4.120 0.000 0.000 0.242 285 V C 2.486 178.529 176.094 -0.085 0.000 1.042 285 V CA 2.297 64.590 62.300 -0.012 0.000 0.991 285 V CB -0.777 31.077 31.823 0.053 0.000 0.633 285 V HN 0.578 nan 8.190 nan 0.000 0.449 286 M N 1.336 120.813 119.600 -0.205 0.000 2.088 286 M HA -0.117 4.363 4.480 0.000 0.000 0.256 286 M C 2.113 178.356 176.300 -0.095 0.000 1.071 286 M CA 2.832 58.016 55.300 -0.193 0.000 1.097 286 M CB -1.684 30.731 32.600 -0.308 0.000 1.315 286 M HN 0.236 nan 8.290 nan 0.000 0.406 287 G N 0.932 109.689 108.800 -0.072 0.000 2.476 287 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 287 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 287 G C 1.564 176.447 174.900 -0.028 0.000 1.164 287 G CA 1.203 46.281 45.100 -0.036 0.000 0.768 287 G HN 0.507 nan 8.290 nan 0.000 0.560 288 L N 0.468 121.676 121.223 -0.026 0.000 2.465 288 L HA 0.018 4.359 4.340 0.000 0.000 0.224 288 L C 2.669 179.529 176.870 -0.017 0.000 1.145 288 L CA 1.039 55.870 54.840 -0.016 0.000 0.834 288 L CB 0.062 42.117 42.059 -0.007 0.000 0.944 288 L HN 0.220 nan 8.230 nan 0.000 0.451 289 T N -1.988 112.549 114.554 -0.027 0.000 3.010 289 T HA -0.042 4.308 4.350 0.000 0.000 0.252 289 T C 1.866 176.555 174.700 -0.018 0.000 1.047 289 T CA 0.712 62.799 62.100 -0.021 0.000 1.140 289 T CB 0.190 69.039 68.868 -0.032 0.000 0.885 289 T HN 0.044 nan 8.240 nan 0.000 0.464 290 V N 3.076 122.975 119.914 -0.026 0.000 2.295 290 V HA -0.249 3.871 4.120 0.000 0.000 0.246 290 V C 2.791 178.869 176.094 -0.026 0.000 1.049 290 V CA 2.072 64.358 62.300 -0.024 0.000 1.024 290 V CB -0.906 30.902 31.823 -0.024 0.000 0.648 290 V HN 0.640 nan 8.190 nan 0.000 0.447 291 Q N 0.173 119.959 119.800 -0.024 0.000 2.172 291 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 291 Q C 1.857 177.842 176.000 -0.026 0.000 0.964 291 Q CA 1.888 57.675 55.803 -0.026 0.000 0.855 291 Q CB -0.544 28.182 28.738 -0.020 0.000 0.918 291 Q HN 0.587 nan 8.270 nan 0.000 0.444 292 D N 1.525 121.914 120.400 -0.018 0.000 2.144 292 D HA -0.137 4.503 4.640 0.000 0.000 0.199 292 D C 1.848 178.137 176.300 -0.018 0.000 0.984 292 D CA 1.156 55.149 54.000 -0.011 0.000 0.834 292 D CB -0.134 40.666 40.800 -0.000 0.000 0.955 292 D HN 0.420 nan 8.370 nan 0.000 0.465 293 I N -0.085 120.471 120.570 -0.023 0.000 2.315 293 I HA -0.205 3.965 4.170 0.000 0.000 0.248 293 I C 2.037 178.082 176.117 -0.119 0.000 1.117 293 I CA 0.278 61.548 61.300 -0.049 0.000 1.404 293 I CB -0.091 37.894 38.000 -0.026 0.000 1.071 293 I HN 0.112 nan 8.210 nan 0.000 0.419 294 L N 0.606 121.776 121.223 -0.088 0.000 2.141 294 L HA -0.135 4.205 4.340 0.000 0.000 0.209 294 L C 2.364 179.178 176.870 -0.094 0.000 1.094 294 L CA 1.642 56.423 54.840 -0.098 0.000 0.763 294 L CB -1.269 40.751 42.059 -0.065 0.000 0.908 294 L HN 0.325 nan 8.230 nan 0.000 0.437 295 E N -0.129 120.030 120.200 -0.068 0.000 1.998 295 E HA -0.263 4.087 4.350 0.000 0.000 0.196 295 E C 1.988 178.550 176.600 -0.063 0.000 1.003 295 E CA 1.326 57.695 56.400 -0.051 0.000 0.829 295 E CB -0.088 29.595 29.700 -0.029 0.000 0.777 295 E HN 0.435 nan 8.360 nan 0.000 0.460 296 E N 0.073 120.239 120.200 -0.056 0.000 2.097 296 E HA -0.232 4.118 4.350 0.000 0.000 0.196 296 E C 2.147 178.669 176.600 -0.130 0.000 1.000 296 E CA 1.620 57.994 56.400 -0.043 0.000 0.804 296 E CB -0.037 29.680 29.700 0.028 0.000 0.740 296 E HN 0.116 nan 8.360 nan 0.000 0.454 297 T N -0.374 114.003 114.554 -0.296 0.000 2.622 297 T HA -0.195 4.155 4.350 0.000 0.000 0.266 297 T C 2.044 176.612 174.700 -0.221 0.000 1.047 297 T CA 2.449 64.271 62.100 -0.464 0.000 1.159 297 T CB -0.382 68.153 68.868 -0.555 0.000 0.863 297 T HN 0.409 nan 8.240 nan 0.000 0.422 298 S N 0.881 116.491 115.700 -0.150 0.000 2.368 298 S HA -0.050 4.420 4.470 0.000 0.000 0.224 298 S C 2.164 176.728 174.600 -0.060 0.000 1.029 298 S CA 1.054 59.201 58.200 -0.089 0.000 0.988 298 S CB -0.634 62.525 63.200 -0.070 0.000 0.838 298 S HN 0.534 nan 8.310 nan 0.000 0.462 299 R N 1.560 122.027 120.500 -0.055 0.000 2.371 299 R HA -0.021 4.319 4.340 0.000 0.000 0.226 299 R C 0.765 177.055 176.300 -0.016 0.000 1.132 299 R CA 1.258 57.340 56.100 -0.029 0.000 1.027 299 R CB -0.120 30.167 30.300 -0.022 0.000 0.848 299 R HN 0.598 nan 8.270 nan 0.000 0.479 300 E N -1.391 118.796 120.200 -0.023 0.000 2.685 300 E HA 0.138 4.488 4.350 0.000 0.000 0.208 300 E C 0.098 176.698 176.600 0.001 0.000 0.996 300 E CA 0.271 56.674 56.400 0.004 0.000 1.054 300 E CB 1.258 30.982 29.700 0.041 0.000 1.075 300 E HN 0.489 nan 8.360 nan 0.000 0.460 301 G N 1.528 110.320 108.800 -0.013 0.000 2.141 301 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 301 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 301 G C 0.112 175.000 174.900 -0.020 0.000 0.982 301 G CA -0.152 44.941 45.100 -0.011 0.000 0.662 301 G HN 0.206 nan 8.290 nan 0.000 0.527 302 I N 1.904 122.449 120.570 -0.042 0.000 2.692 302 I HA 0.367 4.537 4.170 0.000 0.000 0.285 302 I C 0.786 176.865 176.117 -0.064 0.000 1.191 302 I CA -0.554 60.713 61.300 -0.054 0.000 1.128 302 I CB 1.142 39.091 38.000 -0.086 0.000 1.585 302 I HN 0.110 nan 8.210 nan 0.000 0.558 303 T N 3.390 117.918 114.554 -0.044 0.000 2.907 303 T HA 0.202 4.552 4.350 0.000 0.000 0.298 303 T C 0.513 175.189 174.700 -0.040 0.000 1.017 303 T CA -0.138 61.937 62.100 -0.041 0.000 1.118 303 T CB 0.444 69.294 68.868 -0.029 0.000 0.948 303 T HN 0.357 nan 8.240 nan 0.000 0.531 304 L N 5.515 126.713 121.223 -0.041 0.000 2.851 304 L HA 0.332 4.672 4.340 0.000 0.000 0.237 304 L C 1.525 178.379 176.870 -0.027 0.000 1.257 304 L CA 0.332 55.151 54.840 -0.036 0.000 1.061 304 L CB -0.349 41.685 42.059 -0.041 0.000 1.372 304 L HN 0.881 nan 8.230 nan 0.000 0.493 305 T N -3.637 110.903 114.554 -0.024 0.000 3.242 305 T HA 0.346 4.697 4.350 0.000 0.000 0.253 305 T C 0.503 175.193 174.700 -0.017 0.000 0.946 305 T CA -0.415 61.674 62.100 -0.019 0.000 0.944 305 T CB -0.113 68.745 68.868 -0.018 0.000 1.122 305 T HN 0.385 nan 8.240 nan 0.000 0.546 306 Q N -0.190 119.600 119.800 -0.017 0.000 2.364 306 Q HA 0.763 5.103 4.340 0.000 0.000 0.204 306 Q C 1.785 177.777 176.000 -0.013 0.000 1.002 306 Q CA -0.627 55.166 55.803 -0.015 0.000 1.012 306 Q CB 0.732 29.460 28.738 -0.016 0.000 1.188 306 Q HN 0.313 nan 8.270 nan 0.000 0.522 307 A N 0.624 123.436 122.820 -0.013 0.000 1.834 307 A HA -0.146 4.174 4.320 0.000 0.000 0.216 307 A C 0.229 177.807 177.584 -0.010 0.000 1.203 307 A CA 1.366 53.396 52.037 -0.011 0.000 0.621 307 A CB -0.948 18.045 19.000 -0.012 0.000 0.841 307 A HN 0.763 nan 8.150 nan 0.000 0.446 308 D N 1.305 121.699 120.400 -0.011 0.000 2.749 308 D HA -0.057 4.584 4.640 0.000 0.000 0.222 308 D C 0.004 176.299 176.300 -0.008 0.000 1.131 308 D CA 1.029 55.022 54.000 -0.010 0.000 0.845 308 D CB -0.079 40.713 40.800 -0.013 0.000 1.196 308 D HN 0.648 nan 8.370 nan 0.000 0.503 309 N N 1.383 120.079 118.700 -0.005 0.000 2.434 309 N HA 0.083 4.823 4.740 0.000 0.000 0.268 309 N C -2.379 173.126 175.510 -0.008 0.000 1.256 309 N CA -1.018 52.029 53.050 -0.003 0.000 0.914 309 N CB 0.500 38.987 38.487 0.000 0.000 1.088 309 N HN 0.040 nan 8.380 nan 0.000 0.478 310 P HA -0.096 nan 4.420 nan 0.000 0.261 310 P C 0.043 177.336 177.300 -0.012 0.000 1.288 310 P CA 0.698 63.790 63.100 -0.012 0.000 0.751 310 P CB 0.013 31.705 31.700 -0.012 0.000 1.103 311 S N -1.620 114.074 115.700 -0.010 0.000 3.142 311 S HA 0.041 4.511 4.470 0.000 0.000 0.223 311 S C 1.497 176.090 174.600 -0.012 0.000 0.939 311 S CA -0.132 58.062 58.200 -0.010 0.000 0.826 311 S CB -1.236 61.959 63.200 -0.008 0.000 0.823 311 S HN 0.040 nan 8.310 nan 0.000 0.612 312 L N 1.249 122.465 121.223 -0.013 0.000 2.349 312 L HA 0.125 4.465 4.340 0.000 0.000 0.220 312 L C 1.713 178.575 176.870 -0.012 0.000 1.130 312 L CA 1.185 56.016 54.840 -0.014 0.000 0.791 312 L CB -0.830 41.219 42.059 -0.016 0.000 0.918 312 L HN 0.351 nan 8.230 nan 0.000 0.444 313 I N -0.644 119.919 120.570 -0.012 0.000 2.260 313 I HA -0.175 3.995 4.170 0.000 0.000 0.237 313 I C 2.292 178.402 176.117 -0.012 0.000 1.075 313 I CA 1.238 62.531 61.300 -0.012 0.000 1.376 313 I CB -0.552 37.440 38.000 -0.015 0.000 1.107 313 I HN 0.096 nan 8.210 nan 0.000 0.420 314 K N 0.143 120.535 120.400 -0.014 0.000 2.286 314 K HA -0.249 4.071 4.320 0.000 0.000 0.203 314 K C 2.010 178.604 176.600 -0.011 0.000 1.045 314 K CA 1.093 57.371 56.287 -0.015 0.000 0.935 314 K CB -0.075 32.416 32.500 -0.016 0.000 0.737 314 K HN 0.024 nan 8.250 nan 0.000 0.460 315 K N 1.300 121.694 120.400 -0.010 0.000 2.076 315 K HA -0.056 4.264 4.320 0.000 0.000 0.204 315 K C 1.806 178.403 176.600 -0.004 0.000 1.051 315 K CA 1.186 57.468 56.287 -0.007 0.000 0.949 315 K CB 0.130 32.623 32.500 -0.010 0.000 0.726 315 K HN -0.035 nan 8.250 nan 0.000 0.443 316 E N 0.611 120.808 120.200 -0.005 0.000 2.110 316 E HA -0.161 4.189 4.350 0.000 0.000 0.193 316 E C 1.801 178.403 176.600 0.003 0.000 0.988 316 E CA 0.638 57.037 56.400 -0.001 0.000 0.804 316 E CB -0.226 29.472 29.700 -0.002 0.000 0.745 316 E HN 0.231 nan 8.360 nan 0.000 0.458 317 L N 0.868 122.091 121.223 0.000 0.000 1.994 317 L HA -0.136 4.204 4.340 0.000 0.000 0.208 317 L C 2.387 179.259 176.870 0.004 0.000 1.071 317 L CA 1.317 56.159 54.840 0.003 0.000 0.745 317 L CB -0.900 41.155 42.059 -0.006 0.000 0.892 317 L HN -0.033 nan 8.230 nan 0.000 0.431 318 V N 0.626 120.540 119.914 0.000 0.000 2.380 318 V HA -0.295 3.825 4.120 0.000 0.000 0.251 318 V C 2.788 178.890 176.094 0.014 0.000 1.063 318 V CA 1.785 64.086 62.300 0.002 0.000 1.055 318 V CB -0.731 31.093 31.823 0.002 0.000 0.657 318 V HN 0.443 nan 8.190 nan 0.000 0.455 319 K N -0.301 120.108 120.400 0.014 0.000 2.057 319 K HA -0.133 4.187 4.320 0.000 0.000 0.207 319 K C 2.080 178.696 176.600 0.026 0.000 1.049 319 K CA 1.846 58.145 56.287 0.020 0.000 0.931 319 K CB -0.289 32.218 32.500 0.011 0.000 0.714 319 K HN 0.455 nan 8.250 nan 0.000 0.440 320 M N 0.106 119.719 119.600 0.021 0.000 2.077 320 M HA -0.155 4.325 4.480 0.000 0.000 0.261 320 M C 2.259 178.574 176.300 0.025 0.000 1.070 320 M CA 1.224 56.538 55.300 0.024 0.000 1.125 320 M CB -0.404 32.210 32.600 0.024 0.000 1.339 320 M HN -0.169 nan 8.290 nan 0.000 0.409 321 V N 0.755 120.678 119.914 0.014 0.000 2.317 321 V HA -0.332 3.788 4.120 0.000 0.000 0.251 321 V C 2.262 178.351 176.094 -0.008 0.000 1.065 321 V CA 2.026 64.323 62.300 -0.005 0.000 1.049 321 V CB -1.108 30.699 31.823 -0.028 0.000 0.651 321 V HN 0.542 nan 8.190 nan 0.000 0.450 322 Q N -0.474 119.342 119.800 0.026 0.000 2.020 322 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 322 Q C 2.155 178.232 176.000 0.128 0.000 0.982 322 Q CA 1.733 57.602 55.803 0.111 0.000 0.838 322 Q CB -0.341 28.502 28.738 0.174 0.000 0.899 322 Q HN 0.590 nan 8.270 nan 0.000 0.423 323 D N -0.072 120.378 120.400 0.082 0.000 2.239 323 D HA -0.147 4.493 4.640 0.000 0.000 0.202 323 D C 1.772 178.116 176.300 0.073 0.000 0.993 323 D CA 0.933 54.975 54.000 0.070 0.000 0.874 323 D CB -0.008 40.819 40.800 0.045 0.000 0.922 323 D HN 0.077 nan 8.370 nan 0.000 0.464 324 V N 0.212 120.163 119.914 0.062 0.000 2.446 324 V HA -0.080 4.040 4.120 0.000 0.000 0.244 324 V C 2.561 178.704 176.094 0.082 0.000 1.039 324 V CA 0.596 62.930 62.300 0.057 0.000 1.045 324 V CB -0.182 31.661 31.823 0.034 0.000 0.681 324 V HN 0.180 nan 8.190 nan 0.000 0.459 325 L N -0.406 120.865 121.223 0.080 0.000 1.994 325 L HA -0.186 4.154 4.340 0.000 0.000 0.208 325 L C 2.880 179.931 176.870 0.301 0.000 1.071 325 L CA 1.722 56.638 54.840 0.128 0.000 0.745 325 L CB -0.472 41.525 42.059 -0.103 0.000 0.892 325 L HN 0.278 nan 8.230 nan 0.000 0.431 326 R N -0.044 120.661 120.500 0.342 0.000 2.154 326 R HA -0.242 4.098 4.340 0.000 0.000 0.236 326 R C -0.124 176.328 176.300 0.254 0.000 1.121 326 R CA 2.249 58.547 56.100 0.329 0.000 0.915 326 R CB -2.133 28.279 30.300 0.186 0.000 0.856 326 R HN 0.315 nan 8.270 nan 0.000 0.431 327 P HA -0.205 nan 4.420 nan 0.000 0.218 327 P C 0.345 177.718 177.300 0.120 0.000 1.147 327 P CA 2.078 65.248 63.100 0.117 0.000 0.827 327 P CB 0.072 31.823 31.700 0.083 0.000 0.778 328 A N -3.354 119.557 122.820 0.152 0.000 2.508 328 A HA 0.083 4.403 4.320 0.000 0.000 0.250 328 A C 1.575 179.244 177.584 0.142 0.000 1.208 328 A CA -0.595 51.510 52.037 0.113 0.000 0.960 328 A CB -1.160 17.884 19.000 0.072 0.000 1.099 328 A HN 0.225 nan 8.150 nan 0.000 0.542 329 W N 1.038 122.390 121.300 0.088 0.000 2.388 329 W HA -0.151 4.509 4.660 0.000 0.000 0.294 329 W C 1.201 177.771 176.519 0.086 0.000 1.212 329 W CA 1.680 59.096 57.345 0.118 0.000 1.271 329 W CB -0.138 29.476 29.460 0.257 0.000 1.126 329 W HN 0.337 nan 8.180 nan 0.000 0.535 330 I N 0.762 121.410 120.570 0.131 0.000 2.179 330 I HA -0.323 3.847 4.170 0.000 0.000 0.242 330 I C 2.451 178.510 176.117 -0.096 0.000 1.088 330 I CA 1.996 63.309 61.300 0.022 0.000 1.357 330 I CB -0.903 37.148 38.000 0.084 0.000 1.051 330 I HN -0.018 nan 8.210 nan 0.000 0.409 331 E N 1.306 121.472 120.200 -0.056 0.000 2.204 331 E HA -0.154 4.197 4.350 0.000 0.000 0.194 331 E C 2.227 178.748 176.600 -0.132 0.000 0.989 331 E CA 0.727 57.085 56.400 -0.071 0.000 0.824 331 E CB 0.084 29.769 29.700 -0.026 0.000 0.756 331 E HN 0.492 nan 8.360 nan 0.000 0.477 332 L N 0.051 121.148 121.223 -0.209 0.000 2.492 332 L HA -0.015 4.325 4.340 0.000 0.000 0.223 332 L C 1.460 178.112 176.870 -0.364 0.000 1.132 332 L CA 0.127 54.810 54.840 -0.263 0.000 0.850 332 L CB 0.510 42.412 42.059 -0.261 0.000 0.966 332 L HN 0.104 nan 8.230 nan 0.000 0.454 333 V N -3.317 116.330 119.914 -0.445 0.000 3.539 333 V HA 0.165 4.285 4.120 0.000 0.000 0.262 333 V C 0.890 176.857 176.094 -0.211 0.000 1.381 333 V CA 0.111 62.182 62.300 -0.382 0.000 1.060 333 V CB 0.984 32.473 31.823 -0.557 0.000 0.842 333 V HN 0.121 nan 8.190 nan 0.000 0.445 334 S N 0.000 115.594 115.700 -0.176 0.000 2.498 334 S HA 0.000 4.470 4.470 0.000 0.000 0.327 334 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 334 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517