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 2v64_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHGSALQ LSREQGITLR GSAEIVAEFF SFGINSILYQ RGIYPSETFT DATA SEQUENCE RVQKYGLTLL VTTDLELIKY LNNVVEQLKD WLYKcSVQKL VVVISNIESG DATA SEQUENCE EVLERWQFDI EcDKTAKDDS APREKSQKAI QDEIRSVIRQ ITATVTFLPL DATA SEQUENCE LEVSCSFDLL IYTDKDLVVP EKWEESGPQF ITNSEEVRLR SFTTTIHKVN DATA SEQUENCE SMVAYKIPVN D 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.353 175.328 0.041 0.000 0.993 -5 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 -5 H CB 0.000 29.703 29.762 -0.099 0.000 1.292 -4 H N -1.815 117.080 119.070 -0.290 0.000 2.905 -4 H HA 0.172 4.744 4.556 0.027 0.000 0.260 -4 H C -1.441 173.847 175.328 -0.066 0.000 1.403 -4 H CA -0.542 55.323 56.048 -0.304 0.000 1.290 -4 H CB 0.382 30.089 29.762 -0.091 0.000 1.840 -4 H HN 0.895 nan 8.280 nan 0.000 0.466 -3 H N 0.032 119.322 119.070 0.366 0.000 2.488 -3 H HA 0.235 4.816 4.556 0.043 0.000 0.294 -3 H C -0.062 175.522 175.328 0.426 0.000 1.088 -3 H CA 0.101 56.363 56.048 0.356 0.000 1.086 -3 H CB 0.216 30.113 29.762 0.224 0.000 1.569 -3 H HN 0.631 nan 8.280 nan 0.000 0.548 -2 H N -0.102 119.265 119.070 0.495 0.000 2.733 -2 H HA 0.054 4.630 4.556 0.033 0.000 0.230 -2 H C -0.048 175.483 175.328 0.339 0.000 1.402 -2 H CA -0.283 55.958 56.048 0.322 0.000 1.464 -2 H CB 0.213 30.094 29.762 0.199 0.000 1.877 -2 H HN 0.336 nan 8.280 nan 0.000 0.593 -1 H N 2.364 121.529 119.070 0.159 0.000 2.353 -1 H HA 0.088 4.662 4.556 0.030 0.000 0.300 -1 H C 1.662 176.969 175.328 -0.035 0.000 1.090 -1 H CA 1.921 58.020 56.048 0.086 0.000 1.327 -1 H CB 0.267 30.064 29.762 0.058 0.000 1.383 -1 H HN 0.908 nan 8.280 nan 0.000 0.508 0 G N -0.995 107.851 108.800 0.076 0.000 2.526 0 G HA2 -0.202 3.779 3.960 0.036 0.000 0.250 0 G HA3 -0.202 3.779 3.960 0.036 0.000 0.250 0 G C -0.359 174.578 174.900 0.061 0.000 1.289 0 G CA -0.252 44.852 45.100 0.008 0.000 0.947 0 G HN 0.524 nan 8.290 nan 0.000 0.517 1 S N 0.317 116.041 115.700 0.040 0.000 2.510 1 S HA 0.551 5.042 4.470 0.036 0.000 0.279 1 S C 1.764 176.390 174.600 0.043 0.000 1.284 1 S CA 0.699 58.923 58.200 0.041 0.000 1.059 1 S CB 0.916 64.133 63.200 0.029 0.000 0.901 1 S HN 2.194 nan 8.310 nan 0.000 0.491 2 A N 5.936 128.782 122.820 0.042 0.000 1.908 2 A HA -0.038 4.303 4.320 0.036 0.000 0.218 2 A C 2.080 179.682 177.584 0.031 0.000 1.181 2 A CA 1.344 53.405 52.037 0.040 0.000 0.627 2 A CB -0.800 18.218 19.000 0.028 0.000 0.818 2 A HN 0.895 nan 8.150 nan 0.000 0.445 3 L N -0.624 120.614 121.223 0.024 0.000 1.994 3 L HA -0.283 4.078 4.340 0.036 0.000 0.208 3 L C 2.918 179.800 176.870 0.019 0.000 1.071 3 L CA 2.128 56.979 54.840 0.019 0.000 0.745 3 L CB -0.605 41.464 42.059 0.016 0.000 0.892 3 L HN 0.544 nan 8.230 nan 0.000 0.431 4 Q N -0.353 119.459 119.800 0.019 0.000 2.077 4 Q HA -0.300 4.062 4.340 0.036 0.000 0.206 4 Q C 2.264 178.275 176.000 0.019 0.000 0.989 4 Q CA 1.785 57.597 55.803 0.016 0.000 0.853 4 Q CB -0.316 28.430 28.738 0.013 0.000 0.907 4 Q HN 0.514 nan 8.270 nan 0.000 0.418 5 L N 0.895 122.133 121.223 0.026 0.000 2.079 5 L HA -0.215 4.146 4.340 0.036 0.000 0.210 5 L C 2.566 179.453 176.870 0.028 0.000 1.081 5 L CA 1.435 56.293 54.840 0.031 0.000 0.752 5 L CB -0.355 41.734 42.059 0.050 0.000 0.896 5 L HN 0.334 nan 8.230 nan 0.000 0.433 6 S N -0.754 114.962 115.700 0.026 0.000 2.419 6 S HA -0.197 4.295 4.470 0.036 0.000 0.233 6 S C 1.928 176.539 174.600 0.018 0.000 1.016 6 S CA 0.861 59.075 58.200 0.022 0.000 0.974 6 S CB -0.310 62.902 63.200 0.019 0.000 0.786 6 S HN 0.444 nan 8.310 nan 0.000 0.492 7 R N 0.883 121.393 120.500 0.016 0.000 2.156 7 R HA 0.232 4.593 4.340 0.036 0.000 0.207 7 R C 2.232 178.539 176.300 0.013 0.000 1.040 7 R CA 1.021 57.128 56.100 0.013 0.000 1.013 7 R CB -0.071 30.235 30.300 0.010 0.000 0.931 7 R HN 0.521 nan 8.270 nan 0.000 0.465 8 E N 0.324 120.532 120.200 0.014 0.000 2.299 8 E HA -0.073 4.298 4.350 0.036 0.000 0.193 8 E C 0.470 177.080 176.600 0.017 0.000 0.998 8 E CA 0.392 56.800 56.400 0.014 0.000 0.851 8 E CB 0.325 30.032 29.700 0.012 0.000 0.795 8 E HN 0.196 nan 8.360 nan 0.000 0.492 9 Q N -2.088 117.724 119.800 0.020 0.000 3.582 9 Q HA -0.230 4.132 4.340 0.036 0.000 0.212 9 Q C 0.591 176.607 176.000 0.026 0.000 2.682 9 Q CA 1.147 56.964 55.803 0.023 0.000 0.372 9 Q CB -1.272 27.479 28.738 0.021 0.000 0.312 9 Q HN 0.397 nan 8.270 nan 0.000 0.562 10 G N -0.991 107.823 108.800 0.023 0.000 2.356 10 G HA2 0.390 4.371 3.960 0.036 0.000 0.288 10 G HA3 0.390 4.371 3.960 0.036 0.000 0.288 10 G C -1.812 173.100 174.900 0.021 0.000 1.302 10 G CA -0.541 44.572 45.100 0.022 0.000 0.887 10 G HN 0.099 nan 8.290 nan 0.000 0.521 11 I N 2.116 122.696 120.570 0.016 0.000 2.321 11 I HA 0.461 4.652 4.170 0.036 0.000 0.291 11 I C 1.077 177.215 176.117 0.035 0.000 0.998 11 I CA -0.394 60.920 61.300 0.023 0.000 1.227 11 I CB 0.364 38.368 38.000 0.006 0.000 1.368 11 I HN 0.774 nan 8.210 nan 0.000 0.466 12 T N 2.669 117.257 114.554 0.055 0.000 2.952 12 T HA 0.374 4.745 4.350 0.036 0.000 0.286 12 T C 1.048 175.807 174.700 0.099 0.000 1.024 12 T CA -0.753 61.388 62.100 0.068 0.000 1.029 12 T CB 1.881 70.797 68.868 0.079 0.000 1.094 12 T HN 0.376 nan 8.240 nan 0.000 0.515 13 L N 0.506 121.788 121.223 0.099 0.000 2.081 13 L HA 0.013 4.374 4.340 0.036 0.000 0.212 13 L C 2.731 179.756 176.870 0.257 0.000 1.080 13 L CA 1.914 56.824 54.840 0.117 0.000 0.754 13 L CB -0.851 41.201 42.059 -0.012 0.000 0.893 13 L HN 0.861 nan 8.230 nan 0.000 0.433 14 R N -0.726 119.967 120.500 0.321 0.000 2.062 14 R HA -0.037 4.325 4.340 0.036 0.000 0.229 14 R C 2.255 178.673 176.300 0.196 0.000 1.128 14 R CA 1.353 57.657 56.100 0.341 0.000 0.960 14 R CB -0.929 29.500 30.300 0.215 0.000 0.855 14 R HN 0.478 nan 8.270 nan 0.000 0.432 15 G N -0.606 108.279 108.800 0.142 0.000 2.450 15 G HA2 -0.293 3.688 3.960 0.036 0.000 0.220 15 G HA3 -0.293 3.688 3.960 0.036 0.000 0.220 15 G C 1.407 176.376 174.900 0.115 0.000 1.130 15 G CA 0.942 46.104 45.100 0.103 0.000 0.760 15 G HN 0.441 nan 8.290 nan 0.000 0.557 16 S N 0.812 116.603 115.700 0.152 0.000 2.355 16 S HA 0.056 4.547 4.470 0.036 0.000 0.222 16 S C 2.779 177.442 174.600 0.106 0.000 1.031 16 S CA 1.586 59.893 58.200 0.178 0.000 0.993 16 S CB -0.515 62.870 63.200 0.309 0.000 0.859 16 S HN 0.565 nan 8.310 nan 0.000 0.453 17 A N 1.059 123.949 122.820 0.118 0.000 1.948 17 A HA -0.169 4.172 4.320 0.036 0.000 0.220 17 A C 2.017 179.638 177.584 0.061 0.000 1.177 17 A CA 1.935 53.992 52.037 0.033 0.000 0.636 17 A CB -0.811 18.300 19.000 0.185 0.000 0.815 17 A HN 0.748 nan 8.150 nan 0.000 0.449 18 E N -0.472 119.780 120.200 0.087 0.000 2.047 18 E HA -0.120 4.252 4.350 0.036 0.000 0.191 18 E C 1.937 178.597 176.600 0.100 0.000 0.987 18 E CA 1.098 57.548 56.400 0.083 0.000 0.799 18 E CB -0.291 29.450 29.700 0.068 0.000 0.752 18 E HN 0.692 nan 8.360 nan 0.000 0.449 19 I N 0.835 121.465 120.570 0.099 0.000 2.118 19 I HA -0.324 3.867 4.170 0.036 0.000 0.241 19 I C 2.404 178.609 176.117 0.147 0.000 1.070 19 I CA 1.123 62.493 61.300 0.116 0.000 1.327 19 I CB -0.378 37.684 38.000 0.104 0.000 1.034 19 I HN 0.012 nan 8.210 nan 0.000 0.405 20 V N 0.935 120.926 119.914 0.129 0.000 2.343 20 V HA -0.311 3.830 4.120 0.036 0.000 0.247 20 V C 2.657 178.859 176.094 0.181 0.000 1.051 20 V CA 2.045 64.431 62.300 0.144 0.000 1.036 20 V CB -1.096 30.739 31.823 0.021 0.000 0.654 20 V HN 0.529 nan 8.190 nan 0.000 0.451 21 A N -0.562 122.382 122.820 0.207 0.000 1.898 21 A HA -0.251 4.090 4.320 0.036 0.000 0.216 21 A C 2.301 180.018 177.584 0.221 0.000 1.181 21 A CA 1.828 54.029 52.037 0.274 0.000 0.620 21 A CB -0.512 18.594 19.000 0.176 0.000 0.819 21 A HN 0.606 nan 8.150 nan 0.000 0.442 22 E N -1.098 119.219 120.200 0.194 0.000 2.085 22 E HA -0.237 4.134 4.350 0.036 0.000 0.194 22 E C 1.766 178.564 176.600 0.331 0.000 0.994 22 E CA 1.525 58.062 56.400 0.229 0.000 0.801 22 E CB -0.284 29.558 29.700 0.237 0.000 0.743 22 E HN 0.607 nan 8.360 nan 0.000 0.453 23 F N 0.472 120.497 119.950 0.126 0.000 2.095 23 F HA -0.210 4.340 4.527 0.038 0.000 0.298 23 F C 1.749 177.513 175.800 -0.061 0.000 1.104 23 F CA 1.631 59.639 58.000 0.013 0.000 1.232 23 F CB -0.603 38.227 39.000 -0.284 0.000 0.987 23 F HN 0.015 nan 8.300 nan 0.000 0.475 24 F N -0.499 119.349 119.950 -0.170 0.000 2.269 24 F HA -0.184 4.364 4.527 0.034 0.000 0.301 24 F C 2.840 178.454 175.800 -0.309 0.000 1.082 24 F CA 1.095 58.868 58.000 -0.377 0.000 1.360 24 F CB -0.762 38.156 39.000 -0.137 0.000 1.041 24 F HN 0.082 nan 8.300 nan 0.000 0.512 25 S N 0.121 115.792 115.700 -0.048 0.000 2.338 25 S HA -0.171 4.320 4.470 0.036 0.000 0.218 25 S C 1.932 176.335 174.600 -0.327 0.000 1.032 25 S CA 1.368 59.449 58.200 -0.197 0.000 0.999 25 S CB -0.492 62.550 63.200 -0.263 0.000 0.905 25 S HN 0.256 nan 8.310 nan 0.000 0.439 26 F N 1.793 121.667 119.950 -0.128 0.000 2.186 26 F HA 0.097 4.645 4.527 0.035 0.000 0.299 26 F C 2.626 178.285 175.800 -0.236 0.000 1.090 26 F CA 0.880 58.810 58.000 -0.117 0.000 1.307 26 F CB -1.078 37.943 39.000 0.035 0.000 1.019 26 F HN 0.364 nan 8.300 nan 0.000 0.489 27 G N 0.616 109.209 108.800 -0.345 0.000 2.491 27 G HA2 -0.269 3.712 3.960 0.036 0.000 0.218 27 G HA3 -0.269 3.712 3.960 0.036 0.000 0.218 27 G C 1.744 176.469 174.900 -0.292 0.000 1.180 27 G CA 1.345 46.138 45.100 -0.512 0.000 0.774 27 G HN 0.352 nan 8.290 nan 0.000 0.562 28 I N 0.641 121.057 120.570 -0.256 0.000 2.252 28 I HA -0.170 4.021 4.170 0.036 0.000 0.245 28 I C 2.638 178.629 176.117 -0.211 0.000 1.102 28 I CA 0.784 61.951 61.300 -0.222 0.000 1.385 28 I CB -0.253 37.642 38.000 -0.175 0.000 1.064 28 I HN 0.126 nan 8.210 nan 0.000 0.414 29 N N 0.419 119.025 118.700 -0.157 0.000 2.104 29 N HA -0.157 4.604 4.740 0.036 0.000 0.190 29 N C 2.015 177.480 175.510 -0.075 0.000 1.024 29 N CA 1.665 54.681 53.050 -0.058 0.000 0.853 29 N CB -0.076 38.375 38.487 -0.060 0.000 1.008 29 N HN 0.264 nan 8.380 nan 0.000 0.424 30 S N 1.197 116.834 115.700 -0.105 0.000 2.356 30 S HA -0.012 4.480 4.470 0.036 0.000 0.223 30 S C 2.151 176.642 174.600 -0.183 0.000 1.032 30 S CA 0.658 58.794 58.200 -0.106 0.000 1.005 30 S CB -0.113 63.046 63.200 -0.069 0.000 0.867 30 S HN 0.260 nan 8.310 nan 0.000 0.449 31 I N 1.609 121.999 120.570 -0.300 0.000 2.142 31 I HA -0.198 3.993 4.170 0.036 0.000 0.240 31 I C 2.082 178.034 176.117 -0.274 0.000 1.078 31 I CA 1.143 62.172 61.300 -0.452 0.000 1.343 31 I CB -0.524 37.056 38.000 -0.698 0.000 1.046 31 I HN 0.217 nan 8.210 nan 0.000 0.405 32 L N -0.480 120.622 121.223 -0.202 0.000 2.129 32 L HA -0.277 4.085 4.340 0.036 0.000 0.212 32 L C 2.681 179.551 176.870 0.001 0.000 1.087 32 L CA 1.619 56.444 54.840 -0.024 0.000 0.757 32 L CB -0.747 41.348 42.059 0.060 0.000 0.896 32 L HN 0.328 nan 8.230 nan 0.000 0.434 33 Y N 0.579 120.633 120.300 -0.409 0.000 2.269 33 Y HA -0.140 4.431 4.550 0.035 0.000 0.294 33 Y C 2.641 178.320 175.900 -0.367 0.000 1.120 33 Y CA 1.222 58.870 58.100 -0.752 0.000 1.159 33 Y CB -0.034 37.677 38.460 -1.248 0.000 1.024 33 Y HN 0.148 nan 8.280 nan 0.000 0.532 34 Q N -0.342 119.237 119.800 -0.367 0.000 2.311 34 Q HA -0.011 4.351 4.340 0.036 0.000 0.203 34 Q C 1.278 177.131 176.000 -0.245 0.000 0.954 34 Q CA 0.582 56.171 55.803 -0.356 0.000 0.885 34 Q CB 0.109 28.750 28.738 -0.161 0.000 0.963 34 Q HN 0.326 nan 8.270 nan 0.000 0.471 35 R N 0.143 120.544 120.500 -0.166 0.000 2.334 35 R HA 0.125 4.487 4.340 0.036 0.000 0.220 35 R C 0.816 177.080 176.300 -0.059 0.000 0.917 35 R CA 0.397 56.461 56.100 -0.060 0.000 1.073 35 R CB -0.251 30.065 30.300 0.026 0.000 1.056 35 R HN 0.351 nan 8.270 nan 0.000 0.506 36 G N 2.188 110.907 108.800 -0.135 0.000 2.321 36 G HA2 -0.251 3.731 3.960 0.036 0.000 0.287 36 G HA3 -0.251 3.731 3.960 0.036 0.000 0.287 36 G C 0.884 175.813 174.900 0.049 0.000 1.018 36 G CA 0.280 45.336 45.100 -0.074 0.000 0.855 36 G HN 0.261 nan 8.290 nan 0.000 0.507 37 I N -1.681 118.961 120.570 0.121 0.000 2.454 37 I HA 0.030 4.221 4.170 0.036 0.000 0.254 37 I C 1.052 177.231 176.117 0.102 0.000 1.156 37 I CA 0.886 62.276 61.300 0.150 0.000 1.433 37 I CB -0.974 37.193 38.000 0.277 0.000 1.082 37 I HN 0.328 nan 8.210 nan 0.000 0.432 38 Y N -0.367 120.057 120.300 0.207 0.000 2.576 38 Y HA 0.464 5.035 4.550 0.035 0.000 0.346 38 Y C -2.149 173.915 175.900 0.274 0.000 1.018 38 Y CA -2.953 55.288 58.100 0.236 0.000 1.050 38 Y CB 0.706 39.323 38.460 0.261 0.000 1.280 38 Y HN -0.196 nan 8.280 nan 0.000 0.474 39 P HA 0.011 nan 4.420 nan 0.000 0.266 39 P C 0.479 178.028 177.300 0.415 0.000 1.195 39 P CA 0.291 63.547 63.100 0.261 0.000 0.768 39 P CB 0.805 32.604 31.700 0.165 0.000 0.838 40 S N 2.038 117.935 115.700 0.327 0.000 2.402 40 S HA -0.189 4.303 4.470 0.036 0.000 0.229 40 S C 1.419 176.299 174.600 0.466 0.000 1.021 40 S CA 0.931 59.417 58.200 0.477 0.000 0.974 40 S CB -0.830 62.528 63.200 0.264 0.000 0.800 40 S HN 0.622 nan 8.310 nan 0.000 0.484 41 E N 1.110 121.470 120.200 0.266 0.000 2.338 41 E HA -0.103 4.268 4.350 0.036 0.000 0.197 41 E C 1.290 177.971 176.600 0.135 0.000 1.007 41 E CA 1.201 57.705 56.400 0.173 0.000 0.849 41 E CB -1.192 28.572 29.700 0.107 0.000 0.774 41 E HN 0.477 nan 8.360 nan 0.000 0.506 42 T N 0.469 115.111 114.554 0.147 0.000 3.035 42 T HA 0.048 4.420 4.350 0.036 0.000 0.268 42 T C 0.002 174.523 174.700 -0.299 0.000 1.109 42 T CA 0.519 62.569 62.100 -0.084 0.000 1.119 42 T CB -0.190 68.571 68.868 -0.178 0.000 0.900 42 T HN 0.062 nan 8.240 nan 0.000 0.503 43 F N 0.321 120.289 119.950 0.030 0.000 2.461 43 F HA 0.598 5.146 4.527 0.035 0.000 0.332 43 F C 0.651 176.397 175.800 -0.090 0.000 1.073 43 F CA -1.008 56.954 58.000 -0.063 0.000 1.017 43 F CB 1.343 40.248 39.000 -0.158 0.000 1.301 43 F HN -0.324 nan 8.300 nan 0.000 0.492 44 T N 0.330 114.936 114.554 0.087 0.000 2.916 44 T HA 0.434 4.806 4.350 0.036 0.000 0.305 44 T C -0.742 173.948 174.700 -0.017 0.000 1.119 44 T CA -0.781 61.328 62.100 0.014 0.000 1.008 44 T CB 0.974 69.838 68.868 -0.005 0.000 1.129 44 T HN 0.560 nan 8.240 nan 0.000 0.480 45 R N 1.532 122.013 120.500 -0.031 0.000 2.590 45 R HA 0.551 4.912 4.340 0.036 0.000 0.274 45 R C -0.380 175.911 176.300 -0.015 0.000 1.061 45 R CA -0.155 55.922 56.100 -0.039 0.000 1.081 45 R CB 0.609 30.889 30.300 -0.033 0.000 0.984 45 R HN 0.561 nan 8.270 nan 0.000 0.448 46 V N -0.428 119.480 119.914 -0.009 0.000 3.048 46 V HA 0.333 4.474 4.120 0.036 0.000 0.303 46 V C -1.316 174.758 176.094 -0.032 0.000 1.214 46 V CA -1.313 60.988 62.300 0.002 0.000 0.984 46 V CB 2.339 34.202 31.823 0.065 0.000 1.054 46 V HN 0.507 nan 8.190 nan 0.000 0.430 47 Q N 2.286 122.051 119.800 -0.059 0.000 2.274 47 Q HA 0.747 5.108 4.340 0.036 0.000 0.256 47 Q C -0.687 175.195 176.000 -0.197 0.000 0.927 47 Q CA -0.174 55.570 55.803 -0.098 0.000 0.939 47 Q CB 1.756 30.449 28.738 -0.076 0.000 1.201 47 Q HN 0.837 nan 8.270 nan 0.000 0.426 48 K N 1.221 121.457 120.400 -0.274 0.000 2.557 48 K HA 0.226 4.567 4.320 0.036 0.000 0.261 48 K C -1.234 175.147 176.600 -0.365 0.000 0.932 48 K CA -0.462 55.492 56.287 -0.555 0.000 0.829 48 K CB 0.629 32.476 32.500 -1.089 0.000 1.358 48 K HN 0.552 nan 8.250 nan 0.000 0.430 49 Y N 1.684 121.833 120.300 -0.252 0.000 4.538 49 Y HA -0.304 4.267 4.550 0.036 0.000 0.225 49 Y C 1.064 176.892 175.900 -0.121 0.000 1.074 49 Y CA 1.008 58.997 58.100 -0.186 0.000 1.942 49 Y CB -1.578 36.758 38.460 -0.207 0.000 1.618 49 Y HN 1.080 nan 8.280 nan 0.000 0.642 50 G N -0.169 108.627 108.800 -0.007 0.000 2.147 50 G HA2 -0.263 3.718 3.960 0.036 0.000 0.244 50 G HA3 -0.263 3.718 3.960 0.036 0.000 0.244 50 G C -0.268 174.633 174.900 0.001 0.000 1.005 50 G CA 0.401 45.498 45.100 -0.004 0.000 0.713 50 G HN 0.462 nan 8.290 nan 0.000 0.515 51 L N -1.350 119.868 121.223 -0.009 0.000 2.322 51 L HA 0.715 5.076 4.340 0.036 0.000 0.252 51 L C -0.017 176.837 176.870 -0.028 0.000 1.055 51 L CA -1.105 53.733 54.840 -0.003 0.000 0.849 51 L CB 2.140 44.213 42.059 0.023 0.000 1.446 51 L HN 0.026 nan 8.230 nan 0.000 0.416 52 T N 2.589 117.133 114.554 -0.018 0.000 2.770 52 T HA 0.602 4.973 4.350 0.036 0.000 0.297 52 T C -0.212 174.471 174.700 -0.029 0.000 0.997 52 T CA -0.307 61.776 62.100 -0.028 0.000 0.949 52 T CB 0.327 69.182 68.868 -0.022 0.000 0.941 52 T HN 0.202 nan 8.240 nan 0.000 0.457 53 L N 2.878 124.085 121.223 -0.028 0.000 2.331 53 L HA 0.721 5.082 4.340 0.036 0.000 0.268 53 L C -0.774 176.061 176.870 -0.058 0.000 1.015 53 L CA -1.371 53.461 54.840 -0.013 0.000 0.807 53 L CB 1.077 43.183 42.059 0.078 0.000 1.293 53 L HN 0.337 nan 8.230 nan 0.000 0.451 54 L N 1.468 122.605 121.223 -0.144 0.000 2.362 54 L HA 0.651 5.013 4.340 0.036 0.000 0.275 54 L C -0.369 176.483 176.870 -0.030 0.000 0.998 54 L CA -0.474 54.226 54.840 -0.233 0.000 0.820 54 L CB 1.955 43.527 42.059 -0.811 0.000 1.270 54 L HN 0.342 nan 8.230 nan 0.000 0.415 55 V N -0.991 118.986 119.914 0.104 0.000 3.001 55 V HA 0.657 4.799 4.120 0.036 0.000 0.314 55 V C 0.116 176.294 176.094 0.140 0.000 1.099 55 V CA -0.624 61.763 62.300 0.144 0.000 0.989 55 V CB 1.753 33.558 31.823 -0.030 0.000 1.040 55 V HN 0.699 nan 8.190 nan 0.000 0.434 56 T N 1.248 115.760 114.554 -0.070 0.000 2.903 56 T HA 0.225 4.596 4.350 0.036 0.000 0.314 56 T C 0.851 175.371 174.700 -0.300 0.000 1.078 56 T CA 1.145 62.952 62.100 -0.490 0.000 1.114 56 T CB 0.711 69.262 68.868 -0.528 0.000 0.987 56 T HN 1.059 nan 8.240 nan 0.000 0.548 57 T N 1.859 116.213 114.554 -0.334 0.000 3.003 57 T HA 0.140 4.511 4.350 0.036 0.000 0.261 57 T C 0.115 174.716 174.700 -0.165 0.000 1.003 57 T CA -0.337 61.649 62.100 -0.189 0.000 0.917 57 T CB 0.073 68.854 68.868 -0.146 0.000 1.084 57 T HN 0.635 nan 8.240 nan 0.000 0.522 58 D N 2.226 122.496 120.400 -0.216 0.000 2.346 58 D HA 0.020 4.681 4.640 0.036 0.000 0.260 58 D C 1.310 177.545 176.300 -0.110 0.000 1.252 58 D CA -0.256 53.654 54.000 -0.151 0.000 0.895 58 D CB 0.968 41.659 40.800 -0.181 0.000 1.097 58 D HN 0.028 nan 8.370 nan 0.000 0.489 59 L N 5.320 126.498 121.223 -0.074 0.000 1.978 59 L HA -0.231 4.130 4.340 0.036 0.000 0.218 59 L C 1.942 178.789 176.870 -0.039 0.000 1.075 59 L CA 1.981 56.789 54.840 -0.054 0.000 0.767 59 L CB -0.478 41.557 42.059 -0.041 0.000 0.890 59 L HN 0.519 nan 8.230 nan 0.000 0.434 60 E N -0.870 119.311 120.200 -0.031 0.000 2.085 60 E HA -0.274 4.097 4.350 0.036 0.000 0.194 60 E C 2.147 178.754 176.600 0.013 0.000 0.994 60 E CA 1.457 57.849 56.400 -0.013 0.000 0.801 60 E CB -0.391 29.297 29.700 -0.020 0.000 0.743 60 E HN 0.406 nan 8.360 nan 0.000 0.453 61 L N 1.157 122.368 121.223 -0.019 0.000 2.017 61 L HA -0.152 4.209 4.340 0.036 0.000 0.208 61 L C 2.089 178.987 176.870 0.047 0.000 1.073 61 L CA 1.453 56.302 54.840 0.015 0.000 0.745 61 L CB -0.338 41.638 42.059 -0.139 0.000 0.894 61 L HN 0.141 nan 8.230 nan 0.000 0.432 62 I N -0.556 119.990 120.570 -0.040 0.000 2.118 62 I HA -0.412 3.779 4.170 0.036 0.000 0.241 62 I C 2.438 178.540 176.117 -0.025 0.000 1.070 62 I CA 1.718 62.984 61.300 -0.056 0.000 1.327 62 I CB -0.376 37.578 38.000 -0.077 0.000 1.034 62 I HN 0.226 nan 8.210 nan 0.000 0.405 63 K N -0.217 120.181 120.400 -0.003 0.000 2.103 63 K HA -0.248 4.094 4.320 0.036 0.000 0.207 63 K C 2.065 178.682 176.600 0.028 0.000 1.048 63 K CA 1.598 57.886 56.287 0.002 0.000 0.930 63 K CB -0.389 32.115 32.500 0.006 0.000 0.716 63 K HN 0.311 nan 8.250 nan 0.000 0.444 64 Y N 1.180 121.448 120.300 -0.054 0.000 2.114 64 Y HA -0.177 4.395 4.550 0.036 0.000 0.284 64 Y C 1.562 177.443 175.900 -0.032 0.000 1.143 64 Y CA 1.467 59.538 58.100 -0.048 0.000 1.135 64 Y CB -0.332 38.107 38.460 -0.035 0.000 0.980 64 Y HN -0.085 nan 8.280 nan 0.000 0.499 65 L N 0.510 121.603 121.223 -0.216 0.000 2.079 65 L HA -0.278 4.083 4.340 0.036 0.000 0.210 65 L C 2.244 178.973 176.870 -0.234 0.000 1.081 65 L CA 1.804 56.466 54.840 -0.298 0.000 0.752 65 L CB -0.782 41.207 42.059 -0.118 0.000 0.896 65 L HN 0.419 nan 8.230 nan 0.000 0.433 66 N N 0.011 118.617 118.700 -0.156 0.000 2.120 66 N HA -0.173 4.588 4.740 0.036 0.000 0.188 66 N C 1.514 176.952 175.510 -0.121 0.000 1.024 66 N CA 1.191 54.169 53.050 -0.118 0.000 0.852 66 N CB -0.091 38.345 38.487 -0.085 0.000 1.003 66 N HN 0.398 nan 8.380 nan 0.000 0.424 67 N N 1.011 119.627 118.700 -0.141 0.000 2.104 67 N HA -0.112 4.649 4.740 0.036 0.000 0.190 67 N C 1.919 177.360 175.510 -0.114 0.000 1.024 67 N CA 0.738 53.717 53.050 -0.118 0.000 0.853 67 N CB -0.736 37.684 38.487 -0.111 0.000 1.008 67 N HN 0.059 nan 8.380 nan 0.000 0.424 68 V N 0.905 120.697 119.914 -0.203 0.000 2.261 68 V HA -0.177 3.965 4.120 0.036 0.000 0.246 68 V C 2.490 178.574 176.094 -0.016 0.000 1.047 68 V CA 1.232 63.487 62.300 -0.075 0.000 1.015 68 V CB -0.648 31.045 31.823 -0.216 0.000 0.642 68 V HN 0.063 nan 8.190 nan 0.000 0.446 69 V N -0.244 119.636 119.914 -0.057 0.000 2.255 69 V HA -0.292 3.849 4.120 0.036 0.000 0.247 69 V C 2.578 178.661 176.094 -0.019 0.000 1.051 69 V CA 2.348 64.644 62.300 -0.006 0.000 1.018 69 V CB -0.666 31.141 31.823 -0.026 0.000 0.641 69 V HN 0.532 nan 8.190 nan 0.000 0.445 70 E N -0.224 119.942 120.200 -0.058 0.000 2.110 70 E HA -0.241 4.131 4.350 0.036 0.000 0.193 70 E C 2.137 178.656 176.600 -0.134 0.000 0.988 70 E CA 1.415 57.769 56.400 -0.076 0.000 0.804 70 E CB -0.279 29.374 29.700 -0.078 0.000 0.745 70 E HN 0.593 nan 8.360 nan 0.000 0.458 71 Q N -0.372 119.315 119.800 -0.188 0.000 2.083 71 Q HA -0.040 4.321 4.340 0.036 0.000 0.198 71 Q C 1.874 177.586 176.000 -0.479 0.000 0.969 71 Q CA 0.951 56.486 55.803 -0.446 0.000 0.838 71 Q CB -0.460 27.995 28.738 -0.473 0.000 0.900 71 Q HN 0.303 nan 8.270 nan 0.000 0.436 72 L N 0.619 121.753 121.223 -0.149 0.000 2.187 72 L HA -0.122 4.239 4.340 0.036 0.000 0.213 72 L C 2.122 179.053 176.870 0.102 0.000 1.100 72 L CA 1.753 56.648 54.840 0.092 0.000 0.765 72 L CB -0.559 41.591 42.059 0.152 0.000 0.904 72 L HN 0.201 nan 8.230 nan 0.000 0.437 73 K N -0.851 119.562 120.400 0.021 0.000 2.057 73 K HA -0.151 4.191 4.320 0.036 0.000 0.206 73 K C 1.737 178.373 176.600 0.060 0.000 1.050 73 K CA 1.369 57.686 56.287 0.050 0.000 0.935 73 K CB 0.035 32.542 32.500 0.012 0.000 0.715 73 K HN 0.221 nan 8.250 nan 0.000 0.439 74 D N -0.354 120.018 120.400 -0.047 0.000 2.084 74 D HA -0.174 4.487 4.640 0.036 0.000 0.194 74 D C 1.682 178.074 176.300 0.154 0.000 0.990 74 D CA 0.903 54.891 54.000 -0.020 0.000 0.826 74 D CB -0.199 40.486 40.800 -0.191 0.000 0.971 74 D HN 0.303 nan 8.370 nan 0.000 0.453 75 W N 1.076 122.399 121.300 0.039 0.000 2.338 75 W HA -0.044 4.637 4.660 0.035 0.000 0.304 75 W C 2.313 178.880 176.519 0.079 0.000 1.212 75 W CA 0.346 57.704 57.345 0.022 0.000 1.264 75 W CB -1.130 28.296 29.460 -0.057 0.000 1.142 75 W HN 0.073 nan 8.180 nan 0.000 0.512 76 L N -1.247 120.176 121.223 0.333 0.000 2.093 76 L HA -0.257 4.104 4.340 0.036 0.000 0.208 76 L C 2.417 179.483 176.870 0.326 0.000 1.085 76 L CA 1.397 56.402 54.840 0.274 0.000 0.755 76 L CB -1.221 40.902 42.059 0.106 0.000 0.904 76 L HN -0.100 nan 8.230 nan 0.000 0.435 77 Y N 1.269 121.677 120.300 0.181 0.000 2.207 77 Y HA -0.243 4.330 4.550 0.039 0.000 0.287 77 Y C 2.144 178.131 175.900 0.144 0.000 1.156 77 Y CA 1.590 59.785 58.100 0.159 0.000 1.182 77 Y CB -0.023 38.496 38.460 0.098 0.000 0.979 77 Y HN 0.037 nan 8.280 nan 0.000 0.521 78 K N -1.175 119.321 120.400 0.161 0.000 2.374 78 K HA 0.167 4.508 4.320 0.036 0.000 0.196 78 K C 0.255 176.887 176.600 0.052 0.000 1.023 78 K CA 0.566 56.896 56.287 0.072 0.000 1.103 78 K CB 0.013 32.614 32.500 0.167 0.000 0.848 78 K HN 0.238 nan 8.250 nan 0.000 0.528 79 c N 1.331 119.994 118.600 0.106 0.000 4.424 79 c HA -0.126 4.465 4.570 0.036 0.000 0.304 79 c C 1.264 175.382 174.090 0.046 0.000 1.344 79 c CA 0.361 56.743 56.329 0.088 0.000 2.033 79 c CB -2.809 39.702 42.510 0.002 0.000 1.264 79 c HN 0.495 nan 8.230 nan 0.000 0.750 80 S N -1.602 114.129 115.700 0.052 0.000 2.502 80 S HA 0.204 4.696 4.470 0.036 0.000 0.215 80 S C 0.608 175.083 174.600 -0.209 0.000 1.009 80 S CA 0.616 58.764 58.200 -0.088 0.000 0.908 80 S CB 0.649 63.779 63.200 -0.116 0.000 0.801 80 S HN 0.829 nan 8.310 nan 0.000 0.505 81 V N 2.253 122.102 119.914 -0.107 0.000 2.394 81 V HA 0.425 4.567 4.120 0.036 0.000 0.282 81 V C 0.052 176.155 176.094 0.014 0.000 1.031 81 V CA -0.342 61.871 62.300 -0.144 0.000 0.881 81 V CB 1.731 33.501 31.823 -0.090 0.000 0.982 81 V HN 0.051 nan 8.190 nan 0.000 0.451 82 Q N 4.472 124.302 119.800 0.050 0.000 2.373 82 Q HA 0.378 4.739 4.340 0.036 0.000 0.210 82 Q C -0.097 176.008 176.000 0.173 0.000 0.913 82 Q CA 1.136 57.027 55.803 0.146 0.000 0.911 82 Q CB 0.404 29.279 28.738 0.228 0.000 1.040 82 Q HN 0.787 nan 8.270 nan 0.000 0.521 83 K N -0.273 120.234 120.400 0.179 0.000 2.508 83 K HA 0.501 4.842 4.320 0.036 0.000 0.260 83 K C -1.711 174.969 176.600 0.133 0.000 0.949 83 K CA -0.896 55.494 56.287 0.170 0.000 0.834 83 K CB 2.300 34.871 32.500 0.119 0.000 1.365 83 K HN -0.134 nan 8.250 nan 0.000 0.437 84 L N 2.571 123.892 121.223 0.164 0.000 2.441 84 L HA 0.520 4.881 4.340 0.036 0.000 0.270 84 L C -1.696 175.348 176.870 0.290 0.000 0.973 84 L CA -0.667 54.220 54.840 0.078 0.000 0.842 84 L CB 1.655 43.489 42.059 -0.374 0.000 1.239 84 L HN 0.450 nan 8.230 nan 0.000 0.406 85 V N 5.397 125.470 119.914 0.266 0.000 2.604 85 V HA 0.501 4.642 4.120 0.036 0.000 0.305 85 V C -0.158 176.142 176.094 0.343 0.000 1.043 85 V CA -0.727 61.762 62.300 0.316 0.000 0.888 85 V CB 2.325 34.270 31.823 0.204 0.000 0.995 85 V HN 0.490 nan 8.190 nan 0.000 0.429 86 V N 5.418 125.585 119.914 0.421 0.000 2.318 86 V HA 0.317 4.458 4.120 0.036 0.000 0.271 86 V C -0.052 176.284 176.094 0.402 0.000 1.030 86 V CA -0.480 62.068 62.300 0.414 0.000 0.844 86 V CB 1.464 33.505 31.823 0.364 0.000 1.015 86 V HN 0.628 nan 8.190 nan 0.000 0.460 87 V N 6.971 127.093 119.914 0.346 0.000 2.406 87 V HA 0.433 4.574 4.120 0.036 0.000 0.272 87 V C 0.092 176.362 176.094 0.294 0.000 1.043 87 V CA -0.250 62.212 62.300 0.271 0.000 0.915 87 V CB 1.335 33.264 31.823 0.175 0.000 0.988 87 V HN 0.636 nan 8.190 nan 0.000 0.466 88 I N 5.155 125.890 120.570 0.275 0.000 2.354 88 I HA 0.572 4.763 4.170 0.036 0.000 0.292 88 I C 0.211 176.429 176.117 0.168 0.000 0.989 88 I CA 0.195 61.646 61.300 0.251 0.000 1.188 88 I CB 1.757 39.924 38.000 0.279 0.000 1.342 88 I HN 0.794 nan 8.210 nan 0.000 0.457 89 S N 4.351 120.127 115.700 0.127 0.000 2.685 89 S HA 0.391 4.882 4.470 0.036 0.000 0.282 89 S C -0.704 173.929 174.600 0.055 0.000 1.159 89 S CA -1.052 57.198 58.200 0.083 0.000 0.833 89 S CB 1.665 64.903 63.200 0.064 0.000 1.151 89 S HN 0.589 nan 8.310 nan 0.000 0.485 90 N N 0.832 119.556 118.700 0.040 0.000 2.452 90 N HA 0.020 4.782 4.740 0.036 0.000 0.266 90 N C 0.697 176.212 175.510 0.007 0.000 1.209 90 N CA -0.220 52.843 53.050 0.023 0.000 0.929 90 N CB 0.338 38.838 38.487 0.022 0.000 1.063 90 N HN 0.653 nan 8.380 nan 0.000 0.472 91 I N 3.293 123.859 120.570 -0.006 0.000 2.423 91 I HA -0.197 3.994 4.170 0.036 0.000 0.254 91 I C 1.626 177.730 176.117 -0.021 0.000 1.151 91 I CA 1.334 62.620 61.300 -0.024 0.000 1.421 91 I CB -0.217 37.759 38.000 -0.041 0.000 1.079 91 I HN 0.615 nan 8.210 nan 0.000 0.431 92 E N -0.166 120.026 120.200 -0.013 0.000 2.057 92 E HA -0.034 4.337 4.350 0.036 0.000 0.191 92 E C 2.247 178.844 176.600 -0.005 0.000 0.959 92 E CA 1.359 57.753 56.400 -0.011 0.000 0.828 92 E CB -0.598 29.097 29.700 -0.008 0.000 0.800 92 E HN 0.459 nan 8.360 nan 0.000 0.460 93 S N -0.286 115.415 115.700 0.001 0.000 2.348 93 S HA -0.032 4.459 4.470 0.036 0.000 0.221 93 S C 1.755 176.358 174.600 0.007 0.000 1.033 93 S CA 1.810 60.013 58.200 0.005 0.000 1.010 93 S CB -0.276 62.930 63.200 0.011 0.000 0.891 93 S HN 0.431 nan 8.310 nan 0.000 0.442 94 G N 0.843 109.649 108.800 0.010 0.000 2.184 94 G HA2 -0.230 3.751 3.960 0.036 0.000 0.206 94 G HA3 -0.230 3.751 3.960 0.036 0.000 0.206 94 G C -0.172 174.742 174.900 0.023 0.000 0.995 94 G CA 0.145 45.252 45.100 0.012 0.000 0.651 94 G HN 0.836 nan 8.290 nan 0.000 0.511 95 E N 1.151 121.368 120.200 0.027 0.000 2.415 95 E HA 0.358 4.730 4.350 0.036 0.000 0.260 95 E C 0.547 177.178 176.600 0.050 0.000 1.016 95 E CA -0.392 56.031 56.400 0.037 0.000 0.924 95 E CB 0.600 30.321 29.700 0.035 0.000 0.961 95 E HN 0.140 nan 8.360 nan 0.000 0.459 96 V N 7.278 127.227 119.914 0.058 0.000 2.479 96 V HA -0.037 4.104 4.120 0.036 0.000 0.281 96 V C 1.092 177.237 176.094 0.085 0.000 1.031 96 V CA 0.405 62.751 62.300 0.077 0.000 1.038 96 V CB 0.630 32.500 31.823 0.078 0.000 0.981 96 V HN 0.773 nan 8.190 nan 0.000 0.478 97 L N 3.539 124.822 121.223 0.100 0.000 2.609 97 L HA 0.464 4.825 4.340 0.036 0.000 0.230 97 L C 0.777 177.726 176.870 0.131 0.000 1.087 97 L CA 0.398 55.302 54.840 0.106 0.000 0.874 97 L CB 0.403 42.520 42.059 0.097 0.000 1.114 97 L HN 0.663 nan 8.230 nan 0.000 0.488 98 E N 0.198 120.485 120.200 0.146 0.000 2.378 98 E HA 0.398 4.769 4.350 0.036 0.000 0.283 98 E C -1.236 175.460 176.600 0.161 0.000 0.979 98 E CA -0.663 55.825 56.400 0.147 0.000 0.795 98 E CB 2.315 32.144 29.700 0.216 0.000 1.221 98 E HN -0.066 nan 8.360 nan 0.000 0.428 99 R N 3.912 124.445 120.500 0.054 0.000 2.531 99 R HA 0.313 4.674 4.340 0.036 0.000 0.293 99 R C -1.911 174.384 176.300 -0.008 0.000 1.124 99 R CA -0.554 55.615 56.100 0.115 0.000 0.945 99 R CB 0.802 31.161 30.300 0.098 0.000 1.195 99 R HN 0.376 nan 8.270 nan 0.000 0.433 100 W N 3.641 125.006 121.300 0.108 0.000 2.335 100 W HA 0.333 5.013 4.660 0.034 0.000 0.307 100 W C 0.143 176.650 176.519 -0.020 0.000 1.117 100 W CA -0.270 57.096 57.345 0.035 0.000 1.228 100 W CB 1.204 30.746 29.460 0.138 0.000 1.240 100 W HN 0.369 nan 8.180 nan 0.000 0.468 101 Q N 3.009 122.772 119.800 -0.061 0.000 2.316 101 Q HA 0.557 4.919 4.340 0.036 0.000 0.264 101 Q C -1.667 174.159 176.000 -0.289 0.000 0.987 101 Q CA -0.689 55.085 55.803 -0.048 0.000 0.852 101 Q CB 1.049 29.790 28.738 0.005 0.000 1.287 101 Q HN 0.409 nan 8.270 nan 0.000 0.448 102 F N 2.404 122.516 119.950 0.270 0.000 2.460 102 F HA 0.323 4.871 4.527 0.034 0.000 0.341 102 F C -0.758 175.183 175.800 0.234 0.000 1.130 102 F CA -0.801 57.397 58.000 0.330 0.000 0.962 102 F CB 1.778 41.127 39.000 0.582 0.000 1.171 102 F HN 0.503 nan 8.300 nan 0.000 0.436 103 D N 4.316 124.888 120.400 0.287 0.000 2.274 103 D HA 0.505 5.167 4.640 0.036 0.000 0.239 103 D C -0.467 175.953 176.300 0.200 0.000 1.104 103 D CA -0.096 54.017 54.000 0.189 0.000 0.840 103 D CB 1.436 42.292 40.800 0.094 0.000 1.100 103 D HN 0.293 nan 8.370 nan 0.000 0.477 104 I N 1.745 122.434 120.570 0.199 0.000 2.377 104 I HA 0.289 4.481 4.170 0.036 0.000 0.293 104 I C 0.109 176.299 176.117 0.123 0.000 0.987 104 I CA -0.652 60.762 61.300 0.190 0.000 1.185 104 I CB 1.513 39.671 38.000 0.263 0.000 1.341 104 I HN 0.275 nan 8.210 nan 0.000 0.455 105 E N 5.578 125.826 120.200 0.080 0.000 2.176 105 E HA 0.470 4.841 4.350 0.036 0.000 0.267 105 E C -1.437 175.167 176.600 0.006 0.000 0.893 105 E CA -0.649 55.770 56.400 0.030 0.000 0.761 105 E CB 1.935 31.630 29.700 -0.008 0.000 1.133 105 E HN 0.798 nan 8.360 nan 0.000 0.409 106 c N 3.192 121.769 118.600 -0.038 0.000 2.614 106 c HA 0.545 5.137 4.570 0.036 0.000 0.320 106 c C -0.475 173.507 174.090 -0.180 0.000 1.200 106 c CA -0.826 55.387 56.329 -0.193 0.000 1.700 106 c CB 1.451 43.863 42.510 -0.163 0.000 2.275 106 c HN 0.764 nan 8.230 nan 0.000 0.492 107 D N 2.411 122.665 120.400 -0.243 0.000 2.411 107 D HA 0.237 4.898 4.640 0.036 0.000 0.225 107 D C 0.864 177.077 176.300 -0.146 0.000 1.156 107 D CA 0.032 53.936 54.000 -0.160 0.000 0.874 107 D CB 1.155 41.867 40.800 -0.146 0.000 1.034 107 D HN 0.617 nan 8.370 nan 0.000 0.502 108 K N 1.132 121.470 120.400 -0.104 0.000 2.160 108 K HA -0.135 4.206 4.320 0.036 0.000 0.206 108 K C 1.823 178.373 176.600 -0.082 0.000 1.047 108 K CA 1.716 57.951 56.287 -0.087 0.000 0.930 108 K CB -0.112 32.353 32.500 -0.059 0.000 0.720 108 K HN 0.551 nan 8.250 nan 0.000 0.450 109 T N -3.272 111.239 114.554 -0.073 0.000 3.100 109 T HA 0.210 4.581 4.350 0.036 0.000 0.253 109 T C 1.801 176.464 174.700 -0.061 0.000 1.118 109 T CA 0.482 62.548 62.100 -0.057 0.000 1.058 109 T CB 0.083 68.926 68.868 -0.040 0.000 0.953 109 T HN 0.083 nan 8.240 nan 0.000 0.515 110 A N 3.226 125.995 122.820 -0.086 0.000 2.024 110 A HA -0.126 4.215 4.320 0.036 0.000 0.220 110 A C 2.342 179.885 177.584 -0.069 0.000 1.164 110 A CA 1.671 53.660 52.037 -0.080 0.000 0.643 110 A CB -0.685 18.247 19.000 -0.112 0.000 0.806 110 A HN 0.811 nan 8.150 nan 0.000 0.451 111 K N -0.800 119.545 120.400 -0.092 0.000 2.362 111 K HA -0.094 4.247 4.320 0.036 0.000 0.200 111 K C -0.491 176.091 176.600 -0.029 0.000 1.046 111 K CA 1.389 57.627 56.287 -0.080 0.000 0.952 111 K CB -0.096 32.332 32.500 -0.119 0.000 0.753 111 K HN 0.277 nan 8.250 nan 0.000 0.466 112 D N 1.853 122.237 120.400 -0.026 0.000 2.755 112 D HA 0.144 4.806 4.640 0.036 0.000 0.257 112 D C -0.882 175.416 176.300 -0.004 0.000 1.291 112 D CA -0.182 53.812 54.000 -0.010 0.000 0.836 112 D CB 0.382 41.176 40.800 -0.011 0.000 1.059 112 D HN 0.143 nan 8.370 nan 0.000 0.486 113 D N -0.239 120.161 120.400 -0.001 0.000 2.255 113 D HA 0.156 4.817 4.640 0.036 0.000 0.249 113 D C 1.160 177.467 176.300 0.013 0.000 1.078 113 D CA -0.138 53.865 54.000 0.005 0.000 0.896 113 D CB 1.689 42.492 40.800 0.006 0.000 1.194 113 D HN -0.207 nan 8.370 nan 0.000 0.429 114 S N 0.042 115.750 115.700 0.014 0.000 2.470 114 S HA 0.305 4.797 4.470 0.036 0.000 0.225 114 S C 0.511 175.123 174.600 0.019 0.000 1.006 114 S CA 0.160 58.370 58.200 0.016 0.000 0.934 114 S CB 0.293 63.502 63.200 0.015 0.000 0.778 114 S HN 0.619 nan 8.310 nan 0.000 0.517 115 A N 1.147 123.980 122.820 0.021 0.000 2.612 115 A HA 0.662 5.004 4.320 0.036 0.000 0.293 115 A C -3.164 174.436 177.584 0.027 0.000 1.075 115 A CA -1.529 50.523 52.037 0.025 0.000 0.680 115 A CB 0.124 19.139 19.000 0.025 0.000 1.279 115 A HN 0.012 nan 8.150 nan 0.000 0.411 116 P HA 0.238 nan 4.420 nan 0.000 0.267 116 P C -0.526 176.792 177.300 0.031 0.000 1.200 116 P CA 0.053 63.170 63.100 0.029 0.000 0.772 116 P CB 0.361 32.079 31.700 0.029 0.000 0.855 117 R N 2.080 122.595 120.500 0.025 0.000 2.438 117 R HA 0.084 4.446 4.340 0.036 0.000 0.287 117 R C 0.147 176.468 176.300 0.034 0.000 1.077 117 R CA -0.163 55.958 56.100 0.034 0.000 1.034 117 R CB 0.319 30.616 30.300 -0.005 0.000 0.993 117 R HN 0.513 nan 8.270 nan 0.000 0.459 118 E N 2.847 123.089 120.200 0.070 0.000 2.053 118 E HA -0.019 4.352 4.350 0.036 0.000 0.297 118 E C -0.329 176.256 176.600 -0.025 0.000 1.173 118 E CA 0.463 56.881 56.400 0.030 0.000 1.219 118 E CB 0.119 29.845 29.700 0.043 0.000 1.103 118 E HN 0.181 nan 8.360 nan 0.000 0.476 119 K N 1.273 121.658 120.400 -0.024 0.000 2.535 119 K HA 0.197 4.538 4.320 0.036 0.000 0.251 119 K C -0.594 175.982 176.600 -0.041 0.000 0.942 119 K CA -0.608 55.643 56.287 -0.061 0.000 0.798 119 K CB 1.462 33.883 32.500 -0.131 0.000 1.267 119 K HN 0.296 nan 8.250 nan 0.000 0.434 120 S N 2.334 118.007 115.700 -0.045 0.000 2.603 120 S HA 0.087 4.579 4.470 0.036 0.000 0.268 120 S C 0.961 175.539 174.600 -0.038 0.000 1.317 120 S CA -0.457 57.725 58.200 -0.030 0.000 1.012 120 S CB 1.457 64.644 63.200 -0.022 0.000 0.926 120 S HN 0.646 nan 8.310 nan 0.000 0.539 121 Q N 1.104 120.894 119.800 -0.017 0.000 2.084 121 Q HA -0.124 4.237 4.340 0.036 0.000 0.202 121 Q C 1.948 177.940 176.000 -0.013 0.000 0.978 121 Q CA 1.815 57.612 55.803 -0.009 0.000 0.844 121 Q CB -0.631 28.106 28.738 -0.002 0.000 0.898 121 Q HN 0.875 nan 8.270 nan 0.000 0.426 122 K N 0.998 121.389 120.400 -0.014 0.000 2.097 122 K HA -0.029 4.312 4.320 0.036 0.000 0.205 122 K C 1.826 178.415 176.600 -0.018 0.000 1.050 122 K CA 1.328 57.611 56.287 -0.007 0.000 0.938 122 K CB -0.438 32.062 32.500 0.000 0.000 0.718 122 K HN 0.118 nan 8.250 nan 0.000 0.442 123 A N 0.664 123.437 122.820 -0.078 0.000 1.933 123 A HA -0.058 4.283 4.320 0.036 0.000 0.218 123 A C 2.217 179.748 177.584 -0.088 0.000 1.175 123 A CA 1.581 53.497 52.037 -0.201 0.000 0.628 123 A CB -0.574 18.148 19.000 -0.464 0.000 0.814 123 A HN 0.351 nan 8.150 nan 0.000 0.444 124 I N -0.748 119.785 120.570 -0.062 0.000 2.353 124 I HA -0.265 3.926 4.170 0.036 0.000 0.248 124 I C 2.681 178.753 176.117 -0.076 0.000 1.119 124 I CA 1.240 62.524 61.300 -0.026 0.000 1.417 124 I CB -0.426 37.565 38.000 -0.015 0.000 1.078 124 I HN 0.438 nan 8.210 nan 0.000 0.421 125 Q N 0.499 120.274 119.800 -0.041 0.000 2.119 125 Q HA -0.195 4.167 4.340 0.036 0.000 0.201 125 Q C 1.683 177.648 176.000 -0.058 0.000 0.972 125 Q CA 1.297 57.082 55.803 -0.030 0.000 0.847 125 Q CB -0.051 28.740 28.738 0.088 0.000 0.903 125 Q HN 0.455 nan 8.270 nan 0.000 0.433 126 D N 0.786 121.192 120.400 0.011 0.000 2.144 126 D HA -0.145 4.517 4.640 0.036 0.000 0.199 126 D C 1.563 177.876 176.300 0.021 0.000 0.984 126 D CA 1.029 55.053 54.000 0.041 0.000 0.834 126 D CB 0.024 40.895 40.800 0.118 0.000 0.955 126 D HN 0.351 nan 8.370 nan 0.000 0.465 127 E N 0.369 120.594 120.200 0.043 0.000 2.047 127 E HA -0.089 4.282 4.350 0.036 0.000 0.191 127 E C 2.416 178.961 176.600 -0.091 0.000 0.987 127 E CA 0.387 56.810 56.400 0.039 0.000 0.799 127 E CB 0.022 29.806 29.700 0.140 0.000 0.752 127 E HN 0.286 nan 8.360 nan 0.000 0.449 128 I N 0.926 121.289 120.570 -0.345 0.000 2.208 128 I HA -0.295 3.896 4.170 0.036 0.000 0.245 128 I C 2.773 178.660 176.117 -0.383 0.000 1.097 128 I CA 1.101 62.005 61.300 -0.660 0.000 1.363 128 I CB -0.287 36.995 38.000 -1.197 0.000 1.051 128 I HN 0.062 nan 8.210 nan 0.000 0.413 129 R N 0.402 120.744 120.500 -0.263 0.000 2.120 129 R HA -0.187 4.174 4.340 0.036 0.000 0.234 129 R C 2.435 178.714 176.300 -0.036 0.000 1.123 129 R CA 1.727 57.760 56.100 -0.113 0.000 0.975 129 R CB -0.182 30.098 30.300 -0.032 0.000 0.866 129 R HN 0.169 nan 8.270 nan 0.000 0.446 130 S N -0.508 115.177 115.700 -0.024 0.000 2.382 130 S HA -0.070 4.422 4.470 0.036 0.000 0.228 130 S C 1.768 176.400 174.600 0.054 0.000 1.027 130 S CA 1.227 59.439 58.200 0.020 0.000 0.991 130 S CB -0.005 63.208 63.200 0.021 0.000 0.823 130 S HN 0.250 nan 8.310 nan 0.000 0.469 131 V N 1.751 121.700 119.914 0.057 0.000 2.323 131 V HA -0.067 4.074 4.120 0.036 0.000 0.244 131 V C 2.191 178.386 176.094 0.169 0.000 1.041 131 V CA 1.629 64.016 62.300 0.145 0.000 1.025 131 V CB -0.528 31.418 31.823 0.204 0.000 0.656 131 V HN 0.489 nan 8.190 nan 0.000 0.451 132 I N -0.389 120.252 120.570 0.118 0.000 2.264 132 I HA -0.258 3.933 4.170 0.036 0.000 0.248 132 I C 2.757 178.932 176.117 0.097 0.000 1.111 132 I CA 1.534 62.903 61.300 0.114 0.000 1.382 132 I CB -0.401 37.639 38.000 0.066 0.000 1.060 132 I HN 0.247 nan 8.210 nan 0.000 0.418 133 R N 0.146 120.693 120.500 0.078 0.000 2.075 133 R HA -0.204 4.157 4.340 0.036 0.000 0.232 133 R C 2.300 178.659 176.300 0.098 0.000 1.126 133 R CA 1.331 57.475 56.100 0.074 0.000 0.963 133 R CB -0.366 29.968 30.300 0.058 0.000 0.858 133 R HN 0.454 nan 8.270 nan 0.000 0.435 134 Q N 0.926 120.799 119.800 0.121 0.000 2.084 134 Q HA -0.145 4.216 4.340 0.036 0.000 0.202 134 Q C 2.092 178.204 176.000 0.187 0.000 0.978 134 Q CA 1.326 57.220 55.803 0.152 0.000 0.844 134 Q CB -0.014 28.821 28.738 0.162 0.000 0.898 134 Q HN 0.352 nan 8.270 nan 0.000 0.426 135 I N 0.281 120.978 120.570 0.211 0.000 2.264 135 I HA -0.300 3.892 4.170 0.036 0.000 0.248 135 I C 2.066 178.278 176.117 0.157 0.000 1.111 135 I CA 1.368 62.819 61.300 0.251 0.000 1.382 135 I CB -0.242 37.885 38.000 0.212 0.000 1.060 135 I HN 0.294 nan 8.210 nan 0.000 0.418 136 T N 0.586 115.202 114.554 0.102 0.000 2.737 136 T HA -0.091 4.280 4.350 0.036 0.000 0.265 136 T C 1.940 176.670 174.700 0.049 0.000 1.038 136 T CA 1.327 63.464 62.100 0.061 0.000 1.144 136 T CB -0.275 68.626 68.868 0.055 0.000 0.866 136 T HN 0.468 nan 8.240 nan 0.000 0.434 137 A N 0.801 123.665 122.820 0.074 0.000 2.225 137 A HA -0.052 4.290 4.320 0.036 0.000 0.215 137 A C 2.366 179.978 177.584 0.046 0.000 1.164 137 A CA 1.473 53.554 52.037 0.074 0.000 0.710 137 A CB -1.053 18.013 19.000 0.110 0.000 0.780 137 A HN 0.422 nan 8.150 nan 0.000 0.473 138 T N -0.571 113.984 114.554 0.001 0.000 2.915 138 T HA -0.089 4.282 4.350 0.036 0.000 0.269 138 T C 1.821 176.227 174.700 -0.490 0.000 1.071 138 T CA 1.373 63.312 62.100 -0.268 0.000 1.132 138 T CB -0.454 68.388 68.868 -0.044 0.000 0.878 138 T HN 0.227 nan 8.240 nan 0.000 0.479 139 V N 1.536 121.325 119.914 -0.209 0.000 2.278 139 V HA -0.258 3.884 4.120 0.036 0.000 0.251 139 V C 2.712 178.689 176.094 -0.195 0.000 1.062 139 V CA 2.481 64.674 62.300 -0.177 0.000 1.038 139 V CB -1.394 30.376 31.823 -0.087 0.000 0.646 139 V HN 0.533 nan 8.190 nan 0.000 0.447 140 T N 1.234 115.716 114.554 -0.120 0.000 2.665 140 T HA -0.222 4.149 4.350 0.036 0.000 0.268 140 T C 1.528 176.216 174.700 -0.020 0.000 1.035 140 T CA 2.433 64.513 62.100 -0.033 0.000 1.151 140 T CB -0.427 68.481 68.868 0.067 0.000 0.862 140 T HN 0.762 nan 8.240 nan 0.000 0.438 141 F N 0.220 120.136 119.950 -0.057 0.000 2.656 141 F HA 0.471 5.019 4.527 0.035 0.000 0.291 141 F C 0.577 176.236 175.800 -0.236 0.000 1.122 141 F CA -0.738 57.196 58.000 -0.110 0.000 1.427 141 F CB -0.652 38.301 39.000 -0.078 0.000 1.125 141 F HN -0.048 nan 8.300 nan 0.000 0.583 142 L N 2.564 123.377 121.223 -0.683 0.000 2.483 142 L HA 0.210 4.571 4.340 0.036 0.000 0.276 142 L C -2.023 174.640 176.870 -0.345 0.000 1.213 142 L CA -1.676 52.812 54.840 -0.588 0.000 0.843 142 L CB 0.039 41.815 42.059 -0.472 0.000 1.107 142 L HN -0.112 nan 8.230 nan 0.000 0.487 143 P HA 0.110 nan 4.420 nan 0.000 0.271 143 P C -0.604 176.641 177.300 -0.092 0.000 1.216 143 P CA -0.238 62.768 63.100 -0.158 0.000 0.771 143 P CB 0.460 32.099 31.700 -0.102 0.000 0.864 144 L N 3.066 124.254 121.223 -0.059 0.000 2.461 144 L HA 0.108 4.469 4.340 0.036 0.000 0.272 144 L C 0.574 177.437 176.870 -0.013 0.000 1.197 144 L CA -0.036 54.781 54.840 -0.038 0.000 0.836 144 L CB -0.211 41.830 42.059 -0.030 0.000 1.105 144 L HN 0.254 nan 8.230 nan 0.000 0.477 145 L N 3.824 125.046 121.223 -0.003 0.000 2.407 145 L HA 0.096 4.457 4.340 0.036 0.000 0.261 145 L C 1.519 178.393 176.870 0.007 0.000 1.108 145 L CA -0.373 54.477 54.840 0.016 0.000 0.995 145 L CB 0.393 42.472 42.059 0.034 0.000 1.349 145 L HN 0.685 nan 8.230 nan 0.000 0.423 146 E N 1.848 122.051 120.200 0.005 0.000 2.077 146 E HA -0.128 4.243 4.350 0.036 0.000 0.193 146 E C 0.982 177.584 176.600 0.003 0.000 0.989 146 E CA 1.160 57.561 56.400 0.002 0.000 0.800 146 E CB -0.555 29.147 29.700 0.003 0.000 0.746 146 E HN 0.362 nan 8.360 nan 0.000 0.452 147 V N -0.622 119.296 119.914 0.007 0.000 3.441 147 V HA 0.386 4.527 4.120 0.036 0.000 0.300 147 V C 0.328 176.423 176.094 0.001 0.000 1.062 147 V CA -0.730 61.573 62.300 0.004 0.000 1.064 147 V CB 1.216 33.044 31.823 0.009 0.000 1.197 147 V HN 0.078 nan 8.190 nan 0.000 0.451 148 S N 0.594 116.290 115.700 -0.007 0.000 2.452 148 S HA 0.511 5.002 4.470 0.036 0.000 0.284 148 S C -0.217 174.373 174.600 -0.018 0.000 1.171 148 S CA -0.430 57.757 58.200 -0.020 0.000 1.064 148 S CB 0.080 63.260 63.200 -0.032 0.000 0.967 148 S HN 0.925 nan 8.310 nan 0.000 0.484 149 C N 2.588 121.878 119.300 -0.017 0.000 2.505 149 C HA 0.929 5.410 4.460 0.036 0.000 0.358 149 C C 0.753 175.728 174.990 -0.025 0.000 1.226 149 C CA -0.810 58.211 59.018 0.005 0.000 1.900 149 C CB 1.304 29.076 27.740 0.054 0.000 2.306 149 C HN 0.931 nan 8.230 nan 0.000 0.512 150 S N 0.051 115.761 115.700 0.018 0.000 2.697 150 S HA 0.932 5.424 4.470 0.036 0.000 0.289 150 S C -0.999 173.699 174.600 0.164 0.000 1.149 150 S CA -0.561 57.644 58.200 0.007 0.000 0.850 150 S CB 1.598 64.752 63.200 -0.075 0.000 1.151 150 S HN 1.067 nan 8.310 nan 0.000 0.491 151 F N -0.518 119.463 119.950 0.052 0.000 2.650 151 F HA 0.900 5.448 4.527 0.035 0.000 0.320 151 F C -1.370 174.477 175.800 0.078 0.000 1.091 151 F CA -0.715 57.345 58.000 0.100 0.000 0.962 151 F CB 1.525 40.622 39.000 0.163 0.000 1.363 151 F HN 0.645 nan 8.300 nan 0.000 0.482 152 D N 1.349 121.841 120.400 0.152 0.000 2.756 152 D HA 0.444 5.105 4.640 0.036 0.000 0.226 152 D C -1.732 174.748 176.300 0.300 0.000 1.186 152 D CA -0.327 53.682 54.000 0.016 0.000 0.845 152 D CB 2.714 43.524 40.800 0.016 0.000 1.610 152 D HN 0.742 nan 8.370 nan 0.000 0.465 153 L N 3.116 124.500 121.223 0.267 0.000 2.287 153 L HA 0.475 4.837 4.340 0.036 0.000 0.287 153 L C -0.447 176.603 176.870 0.300 0.000 1.022 153 L CA -0.687 54.357 54.840 0.339 0.000 0.814 153 L CB 1.146 43.421 42.059 0.361 0.000 1.217 153 L HN 0.251 nan 8.230 nan 0.000 0.420 154 L N 4.530 125.932 121.223 0.299 0.000 2.334 154 L HA 0.581 4.942 4.340 0.036 0.000 0.276 154 L C -0.593 176.445 176.870 0.280 0.000 1.014 154 L CA -0.757 54.254 54.840 0.285 0.000 0.815 154 L CB 2.493 44.658 42.059 0.178 0.000 1.268 154 L HN 0.385 nan 8.230 nan 0.000 0.428 155 I N 2.324 123.049 120.570 0.259 0.000 2.569 155 I HA 0.360 4.551 4.170 0.036 0.000 0.296 155 I C -1.130 175.005 176.117 0.030 0.000 1.028 155 I CA -0.658 60.678 61.300 0.060 0.000 1.082 155 I CB 2.040 39.907 38.000 -0.221 0.000 1.264 155 I HN 0.464 nan 8.210 nan 0.000 0.429 156 Y N 5.430 125.647 120.300 -0.137 0.000 2.326 156 Y HA 0.509 5.079 4.550 0.034 0.000 0.329 156 Y C 0.071 175.856 175.900 -0.191 0.000 0.973 156 Y CA -0.215 57.809 58.100 -0.126 0.000 1.162 156 Y CB 1.395 39.827 38.460 -0.048 0.000 1.147 156 Y HN 0.728 nan 8.280 nan 0.000 0.456 157 T N 1.726 115.885 114.554 -0.659 0.000 2.573 157 T HA 0.436 4.808 4.350 0.036 0.000 0.259 157 T C -1.204 173.181 174.700 -0.526 0.000 0.886 157 T CA -0.800 60.976 62.100 -0.541 0.000 1.110 157 T CB 1.232 69.746 68.868 -0.591 0.000 1.421 157 T HN 0.422 nan 8.240 nan 0.000 0.523 158 D N 1.565 121.759 120.400 -0.343 0.000 2.274 158 D HA 0.233 4.895 4.640 0.036 0.000 0.239 158 D C 0.792 176.963 176.300 -0.214 0.000 1.104 158 D CA -0.405 53.452 54.000 -0.237 0.000 0.840 158 D CB 1.624 42.332 40.800 -0.154 0.000 1.100 158 D HN 0.707 nan 8.370 nan 0.000 0.477 159 K N 0.484 120.773 120.400 -0.185 0.000 2.701 159 K HA -0.189 4.152 4.320 0.036 0.000 0.198 159 K C -0.105 176.435 176.600 -0.100 0.000 1.018 159 K CA 0.853 57.056 56.287 -0.140 0.000 0.945 159 K CB 0.028 32.466 32.500 -0.104 0.000 0.783 159 K HN 0.079 nan 8.250 nan 0.000 0.490 160 D N 0.589 120.928 120.400 -0.100 0.000 2.895 160 D HA 0.193 4.855 4.640 0.036 0.000 0.350 160 D C -1.740 174.521 176.300 -0.064 0.000 1.389 160 D CA -0.456 53.505 54.000 -0.065 0.000 0.812 160 D CB 0.415 41.188 40.800 -0.045 0.000 1.164 160 D HN 0.115 nan 8.370 nan 0.000 0.455 161 L N 0.738 121.904 121.223 -0.094 0.000 2.322 161 L HA 0.510 4.872 4.340 0.036 0.000 0.281 161 L C -0.822 176.031 176.870 -0.028 0.000 1.014 161 L CA -0.806 53.984 54.840 -0.083 0.000 0.815 161 L CB 1.849 43.776 42.059 -0.219 0.000 1.247 161 L HN -0.176 nan 8.230 nan 0.000 0.421 162 V N 6.280 126.215 119.914 0.035 0.000 2.356 162 V HA 0.230 4.372 4.120 0.036 0.000 0.258 162 V C -0.018 176.144 176.094 0.113 0.000 1.065 162 V CA -0.399 61.936 62.300 0.058 0.000 0.935 162 V CB 1.083 32.941 31.823 0.057 0.000 1.061 162 V HN 0.592 nan 8.190 nan 0.000 0.484 163 V N 5.011 124.989 119.914 0.106 0.000 2.509 163 V HA 0.620 4.762 4.120 0.036 0.000 0.284 163 V C -1.915 174.300 176.094 0.202 0.000 1.047 163 V CA -2.089 60.320 62.300 0.180 0.000 0.952 163 V CB 0.641 32.544 31.823 0.134 0.000 0.988 163 V HN 0.649 nan 8.190 nan 0.000 0.469 164 P HA 0.137 nan 4.420 nan 0.000 0.270 164 P C 0.831 178.291 177.300 0.266 0.000 1.221 164 P CA -0.078 63.166 63.100 0.240 0.000 0.788 164 P CB 0.523 32.391 31.700 0.280 0.000 0.904 165 E N 0.784 121.086 120.200 0.170 0.000 2.085 165 E HA -0.241 4.130 4.350 0.036 0.000 0.194 165 E C 1.631 178.307 176.600 0.126 0.000 0.994 165 E CA 1.315 57.792 56.400 0.128 0.000 0.801 165 E CB -0.157 29.588 29.700 0.076 0.000 0.743 165 E HN 0.522 nan 8.360 nan 0.000 0.453 166 K N -0.034 120.432 120.400 0.110 0.000 2.281 166 K HA -0.153 4.189 4.320 0.036 0.000 0.203 166 K C 0.104 176.659 176.600 -0.075 0.000 1.046 166 K CA 0.737 57.017 56.287 -0.011 0.000 0.938 166 K CB -0.237 32.213 32.500 -0.083 0.000 0.737 166 K HN 0.051 nan 8.250 nan 0.000 0.458 167 W N 3.055 124.411 121.300 0.092 0.000 2.417 167 W HA 0.208 4.891 4.660 0.037 0.000 0.317 167 W C -0.220 176.345 176.519 0.078 0.000 1.121 167 W CA -0.825 56.588 57.345 0.113 0.000 1.208 167 W CB 0.910 30.480 29.460 0.183 0.000 1.253 167 W HN 0.045 nan 8.180 nan 0.000 0.533 168 E N 1.306 121.659 120.200 0.256 0.000 2.244 168 E HA 0.398 4.770 4.350 0.036 0.000 0.266 168 E C -0.752 175.938 176.600 0.150 0.000 0.914 168 E CA -1.086 55.409 56.400 0.158 0.000 0.794 168 E CB 1.683 31.433 29.700 0.082 0.000 1.210 168 E HN 0.394 nan 8.360 nan 0.000 0.414 169 E N 0.834 121.094 120.200 0.100 0.000 2.415 169 E HA 0.161 4.532 4.350 0.036 0.000 0.262 169 E C -0.388 176.252 176.600 0.066 0.000 1.038 169 E CA 0.333 56.776 56.400 0.072 0.000 0.921 169 E CB 1.069 30.796 29.700 0.044 0.000 0.950 169 E HN 0.439 nan 8.360 nan 0.000 0.438 170 S N 0.388 116.123 115.700 0.059 0.000 2.757 170 S HA 0.695 5.186 4.470 0.036 0.000 0.285 170 S C -0.760 173.858 174.600 0.031 0.000 1.196 170 S CA -0.193 58.036 58.200 0.047 0.000 0.856 170 S CB 1.502 64.740 63.200 0.064 0.000 1.212 170 S HN 0.539 nan 8.310 nan 0.000 0.516 171 G N 0.540 109.344 108.800 0.007 0.000 2.644 171 G HA2 0.613 4.594 3.960 0.036 0.000 0.307 171 G HA3 0.613 4.594 3.960 0.036 0.000 0.307 171 G C -1.989 172.851 174.900 -0.100 0.000 1.250 171 G CA -1.290 43.794 45.100 -0.027 0.000 0.996 171 G HN 0.525 nan 8.290 nan 0.000 0.489 172 P HA -0.090 nan 4.420 nan 0.000 0.223 172 P C 0.061 177.016 177.300 -0.574 0.000 1.151 172 P CA 0.670 63.443 63.100 -0.545 0.000 0.787 172 P CB 0.256 31.268 31.700 -1.147 0.000 0.788 173 Q N -1.352 118.213 119.800 -0.392 0.000 2.463 173 Q HA -0.164 4.197 4.340 0.036 0.000 0.299 173 Q C -0.574 175.328 176.000 -0.163 0.000 1.353 173 Q CA -0.043 55.643 55.803 -0.194 0.000 0.828 173 Q CB -2.483 26.207 28.738 -0.080 0.000 1.157 173 Q HN 0.346 nan 8.270 nan 0.000 0.436 174 F N 0.084 120.049 119.950 0.025 0.000 2.490 174 F HA 0.158 4.706 4.527 0.035 0.000 0.336 174 F C 1.492 177.298 175.800 0.010 0.000 1.178 174 F CA -0.510 57.494 58.000 0.008 0.000 1.301 174 F CB 0.487 39.482 39.000 -0.009 0.000 1.175 174 F HN 0.098 nan 8.300 nan 0.000 0.593 175 I N 1.595 122.300 120.570 0.225 0.000 2.441 175 I HA -0.022 4.170 4.170 0.036 0.000 0.287 175 I C 1.480 177.657 176.117 0.101 0.000 1.049 175 I CA -0.098 61.274 61.300 0.119 0.000 1.381 175 I CB 1.513 39.558 38.000 0.075 0.000 1.409 175 I HN 0.809 nan 8.210 nan 0.000 0.523 176 T N 1.794 116.393 114.554 0.076 0.000 2.737 176 T HA -0.202 4.169 4.350 0.036 0.000 0.269 176 T C 0.849 175.560 174.700 0.018 0.000 1.040 176 T CA 1.111 63.242 62.100 0.052 0.000 1.142 176 T CB -0.119 68.775 68.868 0.043 0.000 0.861 176 T HN 0.642 nan 8.240 nan 0.000 0.456 177 N N 0.803 119.509 118.700 0.009 0.000 2.581 177 N HA 0.302 5.063 4.740 0.036 0.000 0.279 177 N C -1.330 174.159 175.510 -0.034 0.000 1.124 177 N CA -0.114 52.926 53.050 -0.015 0.000 0.833 177 N CB 2.107 40.592 38.487 -0.004 0.000 1.338 177 N HN 0.576 nan 8.380 nan 0.000 0.533 178 S N 1.953 117.605 115.700 -0.080 0.000 2.806 178 S HA 0.651 5.143 4.470 0.036 0.000 0.306 178 S C -0.942 173.520 174.600 -0.231 0.000 1.167 178 S CA -0.639 57.471 58.200 -0.149 0.000 0.847 178 S CB 2.797 65.898 63.200 -0.164 0.000 1.216 178 S HN 0.336 nan 8.310 nan 0.000 0.532 179 E N 0.439 120.375 120.200 -0.441 0.000 2.369 179 E HA 0.565 4.936 4.350 0.036 0.000 0.270 179 E C -1.217 174.962 176.600 -0.701 0.000 0.909 179 E CA -0.512 55.562 56.400 -0.543 0.000 0.775 179 E CB 2.232 31.543 29.700 -0.649 0.000 1.270 179 E HN 0.832 nan 8.360 nan 0.000 0.445 180 E N -0.869 119.071 120.200 -0.433 0.000 2.372 180 E HA 0.589 4.960 4.350 0.036 0.000 0.279 180 E C -1.349 175.173 176.600 -0.130 0.000 0.946 180 E CA -0.879 55.348 56.400 -0.288 0.000 0.769 180 E CB 1.661 31.233 29.700 -0.215 0.000 1.230 180 E HN 0.064 nan 8.360 nan 0.000 0.442 181 V N 1.652 121.541 119.914 -0.041 0.000 2.531 181 V HA 0.433 4.574 4.120 0.036 0.000 0.301 181 V C -0.240 175.848 176.094 -0.009 0.000 1.034 181 V CA -0.795 61.510 62.300 0.008 0.000 0.865 181 V CB 1.636 33.539 31.823 0.133 0.000 0.995 181 V HN 0.668 nan 8.190 nan 0.000 0.424 182 R N 4.486 124.977 120.500 -0.016 0.000 2.265 182 R HA 0.608 4.970 4.340 0.036 0.000 0.314 182 R C -0.796 175.522 176.300 0.029 0.000 1.053 182 R CA -0.304 55.791 56.100 -0.009 0.000 0.931 182 R CB 0.540 30.828 30.300 -0.020 0.000 1.024 182 R HN 0.679 nan 8.270 nan 0.000 0.457 183 L N 3.107 124.361 121.223 0.053 0.000 2.544 183 L HA 0.533 4.894 4.340 0.036 0.000 0.256 183 L C 0.886 177.811 176.870 0.092 0.000 1.097 183 L CA -1.172 53.728 54.840 0.101 0.000 0.812 183 L CB 0.546 42.702 42.059 0.161 0.000 1.440 183 L HN 0.563 nan 8.230 nan 0.000 0.496 184 R N -0.328 120.242 120.500 0.116 0.000 2.726 184 R HA 0.332 4.693 4.340 0.036 0.000 0.272 184 R C -0.296 176.070 176.300 0.109 0.000 1.097 184 R CA -0.187 55.972 56.100 0.098 0.000 1.198 184 R CB 1.020 31.380 30.300 0.100 0.000 1.114 184 R HN 0.789 nan 8.270 nan 0.000 0.550 185 S N 0.307 116.050 115.700 0.071 0.000 2.709 185 S HA 0.765 5.257 4.470 0.036 0.000 0.302 185 S C -0.852 173.775 174.600 0.045 0.000 1.127 185 S CA -0.935 57.275 58.200 0.017 0.000 0.905 185 S CB 1.509 64.682 63.200 -0.045 0.000 1.151 185 S HN 0.531 nan 8.310 nan 0.000 0.510 186 F N -1.542 118.346 119.950 -0.103 0.000 2.626 186 F HA 0.881 5.430 4.527 0.037 0.000 0.311 186 F C -0.720 175.017 175.800 -0.104 0.000 1.088 186 F CA -0.612 57.313 58.000 -0.125 0.000 0.949 186 F CB 1.575 40.432 39.000 -0.237 0.000 1.322 186 F HN 0.793 nan 8.300 nan 0.000 0.461 187 T N -0.273 114.307 114.554 0.044 0.000 2.956 187 T HA 0.416 4.787 4.350 0.036 0.000 0.312 187 T C 0.050 174.779 174.700 0.047 0.000 1.151 187 T CA 0.092 62.155 62.100 -0.062 0.000 1.024 187 T CB 1.431 70.251 68.868 -0.081 0.000 1.140 187 T HN 1.114 nan 8.240 nan 0.000 0.473 188 T N 0.135 114.712 114.554 0.038 0.000 3.163 188 T HA 0.208 4.580 4.350 0.036 0.000 0.252 188 T C 1.392 176.043 174.700 -0.081 0.000 1.056 188 T CA 0.916 63.034 62.100 0.029 0.000 0.947 188 T CB -0.706 68.225 68.868 0.105 0.000 1.016 188 T HN 1.635 nan 8.240 nan 0.000 0.554 189 T N -0.641 113.825 114.554 -0.146 0.000 7.013 189 T HA -0.251 4.120 4.350 0.036 0.000 0.288 189 T C 0.829 175.435 174.700 -0.157 0.000 2.146 189 T CA 1.289 63.241 62.100 -0.247 0.000 3.498 189 T CB -2.466 66.135 68.868 -0.444 0.000 1.517 189 T HN 0.588 nan 8.240 nan 0.000 1.113 190 I N -0.699 119.812 120.570 -0.098 0.000 3.971 190 I HA 0.340 4.531 4.170 0.036 0.000 0.303 190 I C 0.901 176.858 176.117 -0.267 0.000 1.233 190 I CA -0.239 60.972 61.300 -0.148 0.000 1.346 190 I CB 0.375 38.324 38.000 -0.085 0.000 1.273 190 I HN 0.301 nan 8.210 nan 0.000 0.448 191 H N 0.819 119.859 119.070 -0.050 0.000 2.622 191 H HA 0.486 5.066 4.556 0.040 0.000 0.363 191 H C -0.739 174.507 175.328 -0.137 0.000 1.151 191 H CA -0.611 55.403 56.048 -0.056 0.000 1.184 191 H CB 1.995 31.752 29.762 -0.008 0.000 1.643 191 H HN -0.174 nan 8.280 nan 0.000 0.531 192 K N 2.429 122.806 120.400 -0.038 0.000 2.426 192 K HA 0.507 4.848 4.320 0.036 0.000 0.254 192 K C -1.656 174.809 176.600 -0.224 0.000 0.936 192 K CA -0.701 55.473 56.287 -0.188 0.000 0.801 192 K CB 1.531 33.957 32.500 -0.123 0.000 1.139 192 K HN 0.360 nan 8.250 nan 0.000 0.424 193 V N 4.426 124.031 119.914 -0.517 0.000 2.409 193 V HA 0.338 4.479 4.120 0.036 0.000 0.291 193 V C -0.499 175.484 176.094 -0.184 0.000 1.020 193 V CA -0.999 61.085 62.300 -0.360 0.000 0.848 193 V CB 1.465 32.878 31.823 -0.683 0.000 0.990 193 V HN 0.746 nan 8.190 nan 0.000 0.430 194 N N 2.799 121.522 118.700 0.038 0.000 2.408 194 N HA 0.498 5.259 4.740 0.036 0.000 0.280 194 N C -0.660 174.936 175.510 0.143 0.000 1.002 194 N CA -0.305 52.783 53.050 0.065 0.000 0.907 194 N CB 2.185 40.692 38.487 0.033 0.000 1.161 194 N HN 0.594 nan 8.380 nan 0.000 0.488 195 S N 1.725 117.503 115.700 0.129 0.000 2.578 195 S HA 0.772 5.263 4.470 0.036 0.000 0.301 195 S C 0.019 174.586 174.600 -0.055 0.000 1.091 195 S CA -0.764 57.437 58.200 0.001 0.000 1.032 195 S CB 1.569 64.921 63.200 0.254 0.000 1.064 195 S HN 0.695 nan 8.310 nan 0.000 0.508 196 M N 0.676 120.168 119.600 -0.180 0.000 2.562 196 M HA 0.767 5.268 4.480 0.036 0.000 0.281 196 M C -2.143 174.006 176.300 -0.252 0.000 1.195 196 M CA -0.835 54.385 55.300 -0.133 0.000 0.888 196 M CB 1.732 34.271 32.600 -0.103 0.000 1.731 196 M HN 0.401 nan 8.290 nan 0.000 0.493 197 V N 2.096 121.814 119.914 -0.325 0.000 2.638 197 V HA 0.999 5.141 4.120 0.036 0.000 0.306 197 V C -1.192 174.698 176.094 -0.339 0.000 1.052 197 V CA 0.019 61.945 62.300 -0.623 0.000 0.885 197 V CB 1.658 32.691 31.823 -1.316 0.000 0.999 197 V HN 1.304 nan 8.190 nan 0.000 0.424 198 A N 6.456 129.090 122.820 -0.309 0.000 2.330 198 A HA 0.960 5.301 4.320 0.036 0.000 0.327 198 A C -1.256 176.264 177.584 -0.107 0.000 1.155 198 A CA -0.505 51.396 52.037 -0.227 0.000 0.803 198 A CB 1.187 20.095 19.000 -0.155 0.000 1.208 198 A HN 1.461 nan 8.150 nan 0.000 0.477 199 Y N -0.022 120.232 120.300 -0.078 0.000 2.545 199 Y HA 0.673 5.244 4.550 0.036 0.000 0.348 199 Y C -0.129 175.769 175.900 -0.004 0.000 1.002 199 Y CA -1.402 56.675 58.100 -0.037 0.000 1.039 199 Y CB 1.233 39.677 38.460 -0.027 0.000 1.271 199 Y HN 0.704 nan 8.280 nan 0.000 0.467 200 K N 2.976 123.489 120.400 0.188 0.000 2.401 200 K HA 0.283 4.624 4.320 0.036 0.000 0.278 200 K C -0.682 176.027 176.600 0.181 0.000 1.018 200 K CA -0.237 56.120 56.287 0.117 0.000 0.981 200 K CB 0.356 32.917 32.500 0.101 0.000 0.933 200 K HN 0.849 nan 8.250 nan 0.000 0.477 201 I N 6.843 127.473 120.570 0.100 0.000 2.505 201 I HA 0.050 4.241 4.170 0.036 0.000 0.287 201 I C -1.826 174.355 176.117 0.107 0.000 1.104 201 I CA -2.013 59.362 61.300 0.124 0.000 1.387 201 I CB 0.441 38.473 38.000 0.053 0.000 1.404 201 I HN 0.526 nan 8.210 nan 0.000 0.528 202 P HA -0.061 nan 4.420 nan 0.000 0.259 202 P C -0.644 176.688 177.300 0.053 0.000 1.163 202 P CA 0.139 63.285 63.100 0.075 0.000 0.760 202 P CB 0.226 31.965 31.700 0.066 0.000 0.762 203 V N 0.009 119.948 119.914 0.042 0.000 2.715 203 V HA 0.515 4.656 4.120 0.036 0.000 0.310 203 V C 0.834 176.943 176.094 0.025 0.000 1.054 203 V CA -0.746 61.573 62.300 0.031 0.000 0.928 203 V CB 1.751 33.591 31.823 0.028 0.000 1.007 203 V HN 0.642 nan 8.190 nan 0.000 0.437 204 N N 1.367 120.079 118.700 0.020 0.000 1.922 204 N HA -0.283 4.478 4.740 0.036 0.000 0.219 204 N C 0.351 175.870 175.510 0.015 0.000 0.931 204 N CA 2.991 56.050 53.050 0.016 0.000 3.603 204 N CB -1.258 37.237 38.487 0.014 0.000 0.737 204 N HN 1.671 nan 8.380 nan 0.000 0.353 205 D N 0.000 120.410 120.400 0.017 0.000 6.856 205 D HA 0.000 4.661 4.640 0.036 0.000 0.175 205 D CA 0.000 nan 54.000 nan 0.000 0.868 205 D CB 0.000 nan 40.800 nan 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683