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 1yl3_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGXRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 K N 3.927 124.309 120.400 -0.030 0.000 2.307 2 K HA 0.469 4.789 4.320 0.000 0.000 0.240 2 K C -0.840 175.794 176.600 0.056 0.000 1.214 2 K CA -0.209 56.088 56.287 0.017 0.000 1.149 2 K CB 0.132 32.653 32.500 0.034 0.000 1.668 2 K HN 0.624 nan 8.250 nan 0.000 0.314 3 V N 5.759 125.692 119.914 0.032 0.000 2.459 3 V HA -0.062 4.058 4.120 0.000 0.000 0.255 3 V C 0.500 176.794 176.094 0.334 0.000 1.015 3 V CA 0.561 62.902 62.300 0.068 0.000 1.163 3 V CB -0.513 31.310 31.823 -0.000 0.000 1.109 3 V HN 0.570 nan 8.190 nan 0.000 0.473 4 I N 7.693 128.561 120.570 0.496 0.000 2.260 4 I HA 0.191 4.361 4.170 0.000 0.000 0.297 4 I C 0.702 177.096 176.117 0.462 0.000 1.143 4 I CA -0.356 61.261 61.300 0.528 0.000 1.271 4 I CB -0.170 37.974 38.000 0.239 0.000 1.461 4 I HN 0.585 nan 8.210 nan 0.000 0.530 5 F N 6.089 126.191 119.950 0.254 0.000 2.604 5 F HA 0.002 4.529 4.527 -0.000 0.000 0.390 5 F C 0.538 176.352 175.800 0.023 0.000 1.053 5 F CA -0.171 57.935 58.000 0.177 0.000 1.256 5 F CB 0.349 39.413 39.000 0.107 0.000 0.996 5 F HN 0.365 nan 8.300 nan 0.000 0.564 6 L N 4.559 125.731 121.223 -0.085 0.000 3.186 6 L HA 0.438 4.778 4.340 0.000 0.000 0.317 6 L C -0.340 176.510 176.870 -0.034 0.000 1.296 6 L CA 0.166 54.889 54.840 -0.196 0.000 0.870 6 L CB -0.433 41.437 42.059 -0.315 0.000 1.302 6 L HN 1.174 nan 8.230 nan 0.000 0.590 7 K N -0.697 119.754 120.400 0.084 0.000 6.345 7 K HA -0.072 4.248 4.320 0.000 0.000 0.694 7 K C 0.003 176.684 176.600 0.134 0.000 1.080 7 K CA 0.158 56.500 56.287 0.092 0.000 1.056 7 K CB -0.366 32.171 32.500 0.061 0.000 1.870 7 K HN 0.057 nan 8.250 nan 0.000 0.967 8 D N 0.386 120.857 120.400 0.119 0.000 1.742 8 D HA -0.173 4.467 4.640 0.000 0.000 0.304 8 D C 0.894 177.260 176.300 0.109 0.000 1.498 8 D CA 3.542 57.607 54.000 0.108 0.000 1.220 8 D CB 0.022 40.883 40.800 0.102 0.000 2.304 8 D HN 0.337 nan 8.370 nan 0.000 0.721 9 V N -1.336 118.644 119.914 0.109 0.000 1.476 9 V HA -0.376 3.744 4.120 0.000 0.000 0.075 9 V C 1.158 177.287 176.094 0.059 0.000 1.848 9 V CA 2.555 64.909 62.300 0.089 0.000 2.626 9 V CB -1.393 30.477 31.823 0.077 0.000 1.502 9 V HN 0.708 nan 8.190 nan 0.000 0.986 10 K N -2.209 118.225 120.400 0.057 0.000 3.157 10 K HA 0.470 4.790 4.320 0.000 0.000 0.227 10 K C 1.411 178.036 176.600 0.041 0.000 2.067 10 K CA 0.722 57.033 56.287 0.040 0.000 1.439 10 K CB 0.785 33.304 32.500 0.032 0.000 2.372 10 K HN 0.582 nan 8.250 nan 0.000 0.557 11 G N -0.172 108.656 108.800 0.046 0.000 2.316 11 G HA2 0.162 4.122 3.960 0.000 0.000 0.196 11 G HA3 0.162 4.122 3.960 0.000 0.000 0.196 11 G C 0.916 175.846 174.900 0.051 0.000 1.478 11 G CA 0.225 45.351 45.100 0.043 0.000 0.595 11 G HN 0.088 nan 8.290 nan 0.000 1.111 12 K N 0.043 120.479 120.400 0.059 0.000 1.999 12 K HA 0.022 4.342 4.320 0.000 0.000 0.135 12 K C 1.015 177.664 176.600 0.082 0.000 1.975 12 K CA 0.539 56.865 56.287 0.066 0.000 0.980 12 K CB -0.326 32.202 32.500 0.046 0.000 2.013 12 K HN 0.301 nan 8.250 nan 0.000 0.408 13 G N 3.696 112.545 108.800 0.082 0.000 2.529 13 G HA2 -0.147 3.813 3.960 0.000 0.000 0.285 13 G HA3 -0.147 3.813 3.960 0.000 0.000 0.285 13 G C 0.348 175.353 174.900 0.176 0.000 0.632 13 G CA 0.163 45.320 45.100 0.095 0.000 2.116 13 G HN 0.153 nan 8.290 nan 0.000 0.538 14 K N 0.975 121.486 120.400 0.185 0.000 3.277 14 K HA 0.049 4.369 4.320 0.000 0.000 0.291 14 K C -0.115 176.732 176.600 0.412 0.000 0.994 14 K CA 0.343 56.798 56.287 0.281 0.000 1.147 14 K CB -0.060 32.485 32.500 0.075 0.000 1.185 14 K HN 0.295 nan 8.250 nan 0.000 0.422 15 K N -0.218 120.420 120.400 0.397 0.000 2.413 15 K HA 0.271 4.591 4.320 0.000 0.000 0.257 15 K C 0.575 177.213 176.600 0.064 0.000 0.946 15 K CA -0.548 55.928 56.287 0.315 0.000 0.823 15 K CB 1.666 34.244 32.500 0.130 0.000 1.109 15 K HN 0.199 nan 8.250 nan 0.000 0.427 16 G N 2.004 110.876 108.800 0.120 0.000 2.352 16 G HA2 -0.352 3.608 3.960 0.000 0.000 0.295 16 G HA3 -0.352 3.608 3.960 0.000 0.000 0.295 16 G C -0.488 173.762 174.900 -1.083 0.000 0.991 16 G CA 0.364 45.230 45.100 -0.390 0.000 0.796 16 G HN 0.680 nan 8.290 nan 0.000 0.511 17 E N 0.026 118.852 120.200 -2.291 0.000 2.069 17 E HA 0.353 4.703 4.350 0.000 0.000 0.254 17 E C 0.321 176.330 176.600 -0.985 0.000 1.088 17 E CA -0.469 55.136 56.400 -1.326 0.000 1.017 17 E CB 0.703 30.123 29.700 -0.466 0.000 1.226 17 E HN 0.549 nan 8.360 nan 0.000 0.458 18 I N 1.877 122.149 120.570 -0.496 0.000 2.312 18 I HA 0.293 4.463 4.170 0.000 0.000 0.290 18 I C -0.639 175.467 176.117 -0.019 0.000 1.008 18 I CA -0.435 60.886 61.300 0.035 0.000 1.226 18 I CB 0.537 38.601 38.000 0.107 0.000 1.371 18 I HN 0.050 nan 8.210 nan 0.000 0.468 19 K N 5.358 125.778 120.400 0.032 0.000 2.295 19 K HA 0.390 4.710 4.320 0.000 0.000 0.239 19 K C -0.643 175.949 176.600 -0.014 0.000 0.991 19 K CA -0.733 55.553 56.287 -0.001 0.000 0.845 19 K CB 1.537 34.045 32.500 0.014 0.000 1.197 19 K HN 0.560 nan 8.250 nan 0.000 0.441 20 N N 1.852 120.533 118.700 -0.031 0.000 2.868 20 N HA 0.105 4.845 4.740 0.000 0.000 0.252 20 N C -0.125 175.344 175.510 -0.068 0.000 1.130 20 N CA 0.027 53.041 53.050 -0.060 0.000 1.026 20 N CB 0.260 38.710 38.487 -0.062 0.000 1.335 20 N HN 0.164 nan 8.380 nan 0.000 0.516 21 V N 1.098 120.965 119.914 -0.079 0.000 3.416 21 V HA 0.186 4.306 4.120 0.000 0.000 0.334 21 V C 0.939 176.948 176.094 -0.141 0.000 1.271 21 V CA -0.321 61.953 62.300 -0.042 0.000 1.274 21 V CB -1.638 30.185 31.823 0.000 0.000 1.153 21 V HN 0.655 nan 8.190 nan 0.000 0.433 22 A N 0.873 123.555 122.820 -0.230 0.000 2.578 22 A HA -0.214 4.106 4.320 0.000 0.000 0.339 22 A C 0.779 178.088 177.584 -0.458 0.000 1.984 22 A CA 0.817 52.617 52.037 -0.396 0.000 2.144 22 A CB -0.850 17.786 19.000 -0.606 0.000 1.244 22 A HN 0.758 nan 8.150 nan 0.000 0.527 23 D N 0.188 120.381 120.400 -0.346 0.000 3.453 23 D HA -0.199 4.441 4.640 0.000 0.000 0.208 23 D C 1.641 177.912 176.300 -0.049 0.000 1.661 23 D CA 2.890 56.795 54.000 -0.158 0.000 0.951 23 D CB -1.022 39.739 40.800 -0.066 0.000 0.663 23 D HN 1.640 nan 8.370 nan 0.000 0.732 24 G N -1.560 107.301 108.800 0.102 0.000 2.517 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 24 G C 1.132 176.028 174.900 -0.007 0.000 1.109 24 G CA 1.708 46.838 45.100 0.050 0.000 0.746 24 G HN 0.559 nan 8.290 nan 0.000 0.576 25 Y N 0.834 121.005 120.300 -0.215 0.000 2.016 25 Y HA -0.154 4.396 4.550 0.000 0.000 0.224 25 Y C 3.257 178.100 175.900 -1.761 0.000 1.030 25 Y CA 0.483 58.411 58.100 -0.287 0.000 1.010 25 Y CB -0.816 37.691 38.460 0.078 0.000 0.939 25 Y HN 0.227 nan 8.280 nan 0.000 0.514 26 A N 0.714 122.803 122.820 -1.218 0.000 1.915 26 A HA -0.341 3.979 4.320 0.000 0.000 0.220 26 A C 2.046 178.970 177.584 -1.100 0.000 1.198 26 A CA 2.155 53.409 52.037 -1.306 0.000 0.647 26 A CB -1.417 17.271 19.000 -0.519 0.000 0.825 26 A HN 0.734 nan 8.150 nan 0.000 0.456 27 N N 0.410 118.697 118.700 -0.688 0.000 2.043 27 N HA -0.307 4.433 4.740 0.000 0.000 0.195 27 N C 1.752 177.048 175.510 -0.357 0.000 1.052 27 N CA 2.358 55.151 53.050 -0.429 0.000 0.891 27 N CB -0.702 37.642 38.487 -0.239 0.000 1.078 27 N HN 0.594 nan 8.380 nan 0.000 0.532 28 N N 0.612 119.148 118.700 -0.272 0.000 2.043 28 N HA -0.161 4.579 4.740 0.000 0.000 0.193 28 N C 2.200 177.696 175.510 -0.023 0.000 1.037 28 N CA 2.115 55.105 53.050 -0.100 0.000 0.851 28 N CB -0.492 37.986 38.487 -0.014 0.000 1.027 28 N HN 0.377 nan 8.380 nan 0.000 0.422 29 F N 1.284 121.243 119.950 0.016 0.000 2.025 29 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 29 F C 2.615 178.451 175.800 0.060 0.000 1.132 29 F CA 0.938 58.955 58.000 0.028 0.000 1.191 29 F CB -1.250 37.763 39.000 0.022 0.000 0.963 29 F HN -0.089 nan 8.300 nan 0.000 0.481 30 L N -1.080 120.279 121.223 0.226 0.000 1.970 30 L HA -0.178 4.162 4.340 0.000 0.000 0.212 30 L C 2.475 179.628 176.870 0.472 0.000 1.071 30 L CA 1.389 56.385 54.840 0.259 0.000 0.751 30 L CB -0.884 41.171 42.059 -0.007 0.000 0.889 30 L HN 0.115 nan 8.230 nan 0.000 0.432 31 F N -0.339 119.612 119.950 0.001 0.000 2.698 31 F HA 0.083 4.610 4.527 0.000 0.000 0.295 31 F C 2.367 178.169 175.800 0.004 0.000 1.124 31 F CA -0.013 57.987 58.000 -0.000 0.000 1.426 31 F CB -0.712 38.276 39.000 -0.021 0.000 1.120 31 F HN -0.041 nan 8.300 nan 0.000 0.583 32 K N 0.691 121.205 120.400 0.191 0.000 1.985 32 K HA -0.190 4.130 4.320 0.000 0.000 0.210 32 K C 1.930 178.602 176.600 0.119 0.000 1.047 32 K CA 1.168 57.525 56.287 0.116 0.000 0.932 32 K CB -0.623 31.928 32.500 0.086 0.000 0.716 32 K HN 0.296 nan 8.250 nan 0.000 0.439 33 Q N -0.870 119.016 119.800 0.144 0.000 1.968 33 Q HA -0.212 4.128 4.340 0.000 0.000 0.216 33 Q C 0.340 176.398 176.000 0.097 0.000 1.037 33 Q CA 1.979 57.858 55.803 0.127 0.000 0.889 33 Q CB -0.196 28.642 28.738 0.167 0.000 0.998 33 Q HN 0.616 nan 8.270 nan 0.000 0.417 34 G N -1.315 107.554 108.800 0.115 0.000 2.328 34 G HA2 0.054 4.014 3.960 0.000 0.000 0.244 34 G HA3 0.054 4.014 3.960 0.000 0.000 0.244 34 G C -0.439 174.451 174.900 -0.017 0.000 1.317 34 G CA -0.470 44.643 45.100 0.022 0.000 1.261 34 G HN 0.211 nan 8.290 nan 0.000 0.648 35 L N -0.140 121.038 121.223 -0.077 0.000 3.556 35 L HA 0.658 4.998 4.340 0.000 0.000 0.346 35 L C 0.627 177.229 176.870 -0.447 0.000 1.340 35 L CA 0.471 55.245 54.840 -0.110 0.000 0.962 35 L CB 0.107 42.224 42.059 0.097 0.000 1.384 35 L HN 1.565 nan 8.230 nan 0.000 0.615 36 A N -0.416 121.781 122.820 -1.038 0.000 2.431 36 A HA 0.605 4.925 4.320 0.000 0.000 0.276 36 A C -2.181 174.382 177.584 -1.702 0.000 1.011 36 A CA -0.425 50.706 52.037 -1.510 0.000 0.538 36 A CB 0.080 18.306 19.000 -1.291 0.000 1.591 36 A HN -0.053 nan 8.150 nan 0.000 0.728 37 I N -0.258 119.802 120.570 -0.851 0.000 3.279 37 I HA 0.469 4.639 4.170 0.000 0.000 0.315 37 I C -0.474 175.861 176.117 0.364 0.000 1.225 37 I CA -0.197 61.088 61.300 -0.026 0.000 0.947 37 I CB 2.124 40.069 38.000 -0.091 0.000 1.293 37 I HN 0.731 nan 8.210 nan 0.000 0.468 38 E N 1.422 121.773 120.200 0.252 0.000 2.313 38 E HA 0.460 4.810 4.350 0.000 0.000 0.272 38 E C 0.749 177.411 176.600 0.105 0.000 1.038 38 E CA 0.291 56.791 56.400 0.165 0.000 0.863 38 E CB 1.226 30.979 29.700 0.088 0.000 1.060 38 E HN 0.693 nan 8.360 nan 0.000 0.402 39 A N 3.167 126.044 122.820 0.094 0.000 1.827 39 A HA -0.342 3.978 4.320 0.000 0.000 0.262 39 A C 0.750 178.362 177.584 0.046 0.000 2.408 39 A CA 2.367 54.447 52.037 0.071 0.000 0.827 39 A CB -1.725 17.307 19.000 0.052 0.000 0.840 39 A HN 0.843 nan 8.150 nan 0.000 0.513 40 T N -0.568 114.007 114.554 0.035 0.000 0.844 40 T HA -0.076 4.274 4.350 0.000 0.000 0.740 40 T C -1.085 173.626 174.700 0.017 0.000 0.987 40 T CA 0.453 62.565 62.100 0.021 0.000 3.913 40 T CB -0.792 68.084 68.868 0.012 0.000 2.211 40 T HN 0.625 nan 8.240 nan 0.000 0.385 41 P HA -0.295 nan 4.420 nan 0.000 0.218 41 P C 1.548 178.854 177.300 0.009 0.000 1.152 41 P CA 2.010 65.118 63.100 0.013 0.000 0.857 41 P CB -0.133 31.573 31.700 0.009 0.000 0.787 42 A N -0.042 122.780 122.820 0.004 0.000 1.978 42 A HA -0.215 4.105 4.320 0.000 0.000 0.220 42 A C 2.103 179.684 177.584 -0.006 0.000 1.170 42 A CA 2.021 54.057 52.037 -0.002 0.000 0.636 42 A CB -1.447 17.549 19.000 -0.006 0.000 0.810 42 A HN 0.345 nan 8.150 nan 0.000 0.448 43 N N -0.805 117.893 118.700 -0.004 0.000 2.388 43 N HA 0.168 4.908 4.740 0.000 0.000 0.176 43 N C 1.456 176.969 175.510 0.005 0.000 1.062 43 N CA 0.361 53.402 53.050 -0.015 0.000 0.895 43 N CB 0.001 38.466 38.487 -0.036 0.000 1.018 43 N HN 0.399 nan 8.380 nan 0.000 0.456 44 L N 1.561 122.799 121.223 0.025 0.000 2.012 44 L HA -0.192 4.148 4.340 0.000 0.000 0.210 44 L C 2.276 179.165 176.870 0.031 0.000 1.073 44 L CA 1.464 56.330 54.840 0.043 0.000 0.748 44 L CB -0.537 41.546 42.059 0.040 0.000 0.891 44 L HN 0.082 nan 8.230 nan 0.000 0.431 45 K N 0.388 120.798 120.400 0.017 0.000 1.977 45 K HA -0.246 4.074 4.320 0.000 0.000 0.218 45 K C 2.220 178.824 176.600 0.007 0.000 1.051 45 K CA 1.654 57.948 56.287 0.011 0.000 0.953 45 K CB -0.575 31.928 32.500 0.005 0.000 0.727 45 K HN 0.294 nan 8.250 nan 0.000 0.445 46 A N 1.837 124.653 122.820 -0.006 0.000 1.883 46 A HA -0.323 3.997 4.320 0.000 0.000 0.232 46 A C 2.221 179.798 177.584 -0.011 0.000 1.671 46 A CA 2.894 54.919 52.037 -0.019 0.000 0.748 46 A CB -1.511 17.463 19.000 -0.042 0.000 0.850 46 A HN 0.450 nan 8.150 nan 0.000 0.488 47 L N -1.954 119.266 121.223 -0.005 0.000 1.978 47 L HA -0.205 4.135 4.340 0.000 0.000 0.218 47 L C 2.165 179.058 176.870 0.038 0.000 1.075 47 L CA 3.094 57.948 54.840 0.024 0.000 0.767 47 L CB -1.241 40.868 42.059 0.084 0.000 0.890 47 L HN 0.352 nan 8.230 nan 0.000 0.434 48 E N 0.326 120.549 120.200 0.038 0.000 2.118 48 E HA -0.166 4.184 4.350 0.000 0.000 0.195 48 E C 2.102 178.714 176.600 0.021 0.000 0.992 48 E CA 1.625 58.045 56.400 0.033 0.000 0.804 48 E CB -0.566 29.151 29.700 0.028 0.000 0.741 48 E HN 0.678 nan 8.360 nan 0.000 0.458 49 A N 0.335 123.163 122.820 0.013 0.000 1.828 49 A HA -0.287 4.033 4.320 0.000 0.000 0.215 49 A C 2.244 179.831 177.584 0.005 0.000 1.203 49 A CA 2.013 54.053 52.037 0.006 0.000 0.614 49 A CB -0.988 18.011 19.000 -0.001 0.000 0.844 49 A HN 0.369 nan 8.150 nan 0.000 0.445 50 Q N -0.389 119.410 119.800 -0.000 0.000 2.135 50 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 50 Q C 2.010 178.016 176.000 0.009 0.000 0.981 50 Q CA 2.055 57.857 55.803 -0.001 0.000 0.856 50 Q CB -0.142 28.588 28.738 -0.013 0.000 0.902 50 Q HN 0.688 nan 8.270 nan 0.000 0.425 51 K N -0.041 120.371 120.400 0.019 0.000 1.991 51 K HA -0.230 4.090 4.320 0.000 0.000 0.212 51 K C 2.242 178.854 176.600 0.021 0.000 1.049 51 K CA 1.905 58.209 56.287 0.028 0.000 0.932 51 K CB -0.169 32.355 32.500 0.040 0.000 0.717 51 K HN 0.293 nan 8.250 nan 0.000 0.441 52 Q N 0.904 120.715 119.800 0.018 0.000 2.012 52 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 52 Q C 2.083 178.090 176.000 0.012 0.000 1.009 52 Q CA 1.751 57.562 55.803 0.014 0.000 0.866 52 Q CB -0.166 28.579 28.738 0.011 0.000 0.945 52 Q HN 0.198 nan 8.270 nan 0.000 0.414 53 K N 0.484 120.889 120.400 0.009 0.000 2.052 53 K HA -0.224 4.096 4.320 0.000 0.000 0.215 53 K C 1.876 178.481 176.600 0.010 0.000 1.053 53 K CA 1.309 57.600 56.287 0.007 0.000 0.934 53 K CB -0.400 32.102 32.500 0.003 0.000 0.717 53 K HN 0.267 nan 8.250 nan 0.000 0.450 54 E N 1.250 121.457 120.200 0.012 0.000 2.110 54 E HA -0.174 4.176 4.350 0.000 0.000 0.193 54 E C 2.139 178.751 176.600 0.019 0.000 0.988 54 E CA 1.072 57.481 56.400 0.016 0.000 0.804 54 E CB -0.074 29.637 29.700 0.019 0.000 0.745 54 E HN 0.443 nan 8.360 nan 0.000 0.458 55 Q N 0.030 119.841 119.800 0.018 0.000 2.061 55 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 55 Q C 2.361 178.372 176.000 0.017 0.000 0.984 55 Q CA 1.143 56.957 55.803 0.019 0.000 0.846 55 Q CB -0.238 28.510 28.738 0.017 0.000 0.902 55 Q HN 0.144 nan 8.270 nan 0.000 0.421 56 R N 0.676 121.183 120.500 0.013 0.000 2.080 56 R HA -0.218 4.122 4.340 0.000 0.000 0.236 56 R C 2.341 178.646 176.300 0.010 0.000 1.137 56 R CA 1.825 57.930 56.100 0.009 0.000 0.943 56 R CB -0.080 30.224 30.300 0.006 0.000 0.846 56 R HN 0.241 nan 8.270 nan 0.000 0.431 57 Q N -0.275 119.532 119.800 0.012 0.000 1.998 57 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 57 Q C 2.013 178.027 176.000 0.024 0.000 1.002 57 Q CA 2.569 58.380 55.803 0.015 0.000 0.858 57 Q CB -0.400 28.349 28.738 0.018 0.000 0.932 57 Q HN 0.428 nan 8.270 nan 0.000 0.416 58 A N 0.451 123.292 122.820 0.035 0.000 1.842 58 A HA -0.225 4.095 4.320 0.000 0.000 0.217 58 A C 2.285 179.903 177.584 0.056 0.000 1.206 58 A CA 2.374 54.445 52.037 0.057 0.000 0.630 58 A CB -1.539 17.491 19.000 0.049 0.000 0.839 58 A HN 0.474 nan 8.150 nan 0.000 0.447 59 A N -0.410 122.432 122.820 0.037 0.000 1.884 59 A HA -0.287 4.033 4.320 0.000 0.000 0.219 59 A C 2.045 179.634 177.584 0.008 0.000 1.197 59 A CA 2.393 54.448 52.037 0.029 0.000 0.637 59 A CB -0.904 18.107 19.000 0.018 0.000 0.827 59 A HN 0.774 nan 8.150 nan 0.000 0.450 60 E N -0.508 119.692 120.200 -0.001 0.000 2.045 60 E HA -0.344 4.006 4.350 0.000 0.000 0.212 60 E C 1.844 178.411 176.600 -0.055 0.000 1.039 60 E CA 2.033 58.421 56.400 -0.020 0.000 0.860 60 E CB -0.290 29.402 29.700 -0.013 0.000 0.776 60 E HN 0.510 nan 8.360 nan 0.000 0.467 61 E N 0.588 120.751 120.200 -0.062 0.000 2.118 61 E HA -0.160 4.190 4.350 0.000 0.000 0.195 61 E C 2.144 178.540 176.600 -0.339 0.000 0.992 61 E CA 1.050 57.353 56.400 -0.160 0.000 0.804 61 E CB -0.341 29.304 29.700 -0.091 0.000 0.741 61 E HN 0.409 nan 8.360 nan 0.000 0.458 62 L N -0.025 121.091 121.223 -0.178 0.000 1.997 62 L HA -0.320 4.020 4.340 0.000 0.000 0.216 62 L C 2.388 179.164 176.870 -0.158 0.000 1.074 62 L CA 1.615 56.376 54.840 -0.132 0.000 0.763 62 L CB -0.868 41.222 42.059 0.052 0.000 0.890 62 L HN 0.162 nan 8.230 nan 0.000 0.434 63 A N 0.516 123.278 122.820 -0.096 0.000 1.841 63 A HA -0.262 4.058 4.320 0.000 0.000 0.216 63 A C 2.000 179.530 177.584 -0.090 0.000 1.199 63 A CA 2.258 54.253 52.037 -0.071 0.000 0.621 63 A CB -1.096 17.879 19.000 -0.043 0.000 0.835 63 A HN 0.574 nan 8.150 nan 0.000 0.445 64 N N 0.311 118.949 118.700 -0.104 0.000 2.089 64 N HA -0.288 4.452 4.740 0.000 0.000 0.198 64 N C 1.961 177.409 175.510 -0.103 0.000 1.017 64 N CA 1.325 54.320 53.050 -0.091 0.000 0.880 64 N CB -0.398 38.030 38.487 -0.098 0.000 1.042 64 N HN 0.563 nan 8.380 nan 0.000 0.446 65 A N 1.904 124.617 122.820 -0.178 0.000 1.862 65 A HA -0.255 4.065 4.320 0.000 0.000 0.214 65 A C 2.003 179.540 177.584 -0.079 0.000 1.228 65 A CA 1.968 53.906 52.037 -0.166 0.000 0.665 65 A CB -0.888 17.913 19.000 -0.332 0.000 0.845 65 A HN 0.224 nan 8.150 nan 0.000 0.459 66 K N -0.344 120.018 120.400 -0.064 0.000 2.148 66 K HA -0.274 4.046 4.320 0.000 0.000 0.213 66 K C 2.110 178.696 176.600 -0.022 0.000 1.050 66 K CA 2.160 58.432 56.287 -0.026 0.000 0.932 66 K CB -0.230 32.260 32.500 -0.017 0.000 0.717 66 K HN 0.407 nan 8.250 nan 0.000 0.462 67 K N 0.827 121.210 120.400 -0.029 0.000 1.991 67 K HA -0.133 4.187 4.320 0.000 0.000 0.212 67 K C 2.198 178.788 176.600 -0.017 0.000 1.049 67 K CA 1.460 57.735 56.287 -0.020 0.000 0.932 67 K CB -0.750 31.736 32.500 -0.022 0.000 0.717 67 K HN 0.221 nan 8.250 nan 0.000 0.441 68 L N 1.770 122.979 121.223 -0.023 0.000 2.079 68 L HA -0.202 4.138 4.340 0.000 0.000 0.210 68 L C 2.778 179.640 176.870 -0.013 0.000 1.081 68 L CA 1.426 56.256 54.840 -0.017 0.000 0.752 68 L CB -0.744 41.302 42.059 -0.022 0.000 0.896 68 L HN 0.356 nan 8.230 nan 0.000 0.433 69 K N 1.466 121.859 120.400 -0.013 0.000 1.980 69 K HA -0.306 4.014 4.320 0.000 0.000 0.223 69 K C 2.010 178.607 176.600 -0.004 0.000 1.052 69 K CA 2.485 58.769 56.287 -0.005 0.000 0.974 69 K CB -0.294 32.206 32.500 -0.001 0.000 0.734 69 K HN 0.306 nan 8.250 nan 0.000 0.447 70 E N 0.816 121.014 120.200 -0.003 0.000 2.077 70 E HA -0.217 4.133 4.350 0.000 0.000 0.193 70 E C 2.123 178.722 176.600 -0.001 0.000 0.989 70 E CA 1.874 58.274 56.400 -0.001 0.000 0.800 70 E CB -0.408 29.292 29.700 0.000 0.000 0.746 70 E HN 0.575 nan 8.360 nan 0.000 0.452 71 Q N 0.377 120.177 119.800 -0.001 0.000 2.014 71 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 71 Q C 2.496 178.496 176.000 0.000 0.000 0.993 71 Q CA 2.266 58.071 55.803 0.003 0.000 0.850 71 Q CB -0.394 28.346 28.738 0.004 0.000 0.916 71 Q HN 0.357 nan 8.270 nan 0.000 0.417 72 L N 0.542 121.760 121.223 -0.008 0.000 1.994 72 L HA -0.220 4.120 4.340 0.000 0.000 0.208 72 L C 2.295 179.151 176.870 -0.023 0.000 1.071 72 L CA 1.376 56.203 54.840 -0.022 0.000 0.745 72 L CB -0.687 41.353 42.059 -0.031 0.000 0.892 72 L HN 0.280 nan 8.230 nan 0.000 0.431 73 E N 0.342 120.532 120.200 -0.015 0.000 2.136 73 E HA -0.290 4.060 4.350 0.000 0.000 0.202 73 E C 2.204 178.799 176.600 -0.009 0.000 1.019 73 E CA 1.614 58.007 56.400 -0.013 0.000 0.819 73 E CB -0.085 29.611 29.700 -0.006 0.000 0.739 73 E HN 0.435 nan 8.360 nan 0.000 0.458 74 K N 0.262 120.660 120.400 -0.003 0.000 1.973 74 K HA -0.080 4.240 4.320 0.000 0.000 0.210 74 K C 1.383 177.987 176.600 0.006 0.000 1.045 74 K CA 0.257 56.546 56.287 0.004 0.000 0.937 74 K CB -0.277 32.229 32.500 0.009 0.000 0.721 74 K HN 0.031 nan 8.250 nan 0.000 0.438 75 L N 1.553 122.781 121.223 0.008 0.000 2.347 75 L HA -0.075 4.265 4.340 0.000 0.000 0.249 75 L C 0.452 177.323 176.870 0.002 0.000 1.260 75 L CA 1.371 56.222 54.840 0.019 0.000 0.815 75 L CB -0.049 42.025 42.059 0.023 0.000 1.096 75 L HN 0.419 nan 8.230 nan 0.000 0.604 76 T N -0.990 113.582 114.554 0.029 0.000 2.812 76 T HA 0.456 4.806 4.350 0.000 0.000 0.282 76 T C -0.375 174.342 174.700 0.029 0.000 0.990 76 T CA -0.788 61.351 62.100 0.066 0.000 0.960 76 T CB 1.282 70.235 68.868 0.142 0.000 0.948 76 T HN 0.244 nan 8.240 nan 0.000 0.438 77 V N 5.176 125.049 119.914 -0.068 0.000 2.377 77 V HA 0.253 4.373 4.120 0.000 0.000 0.254 77 V C 1.304 176.911 176.094 -0.812 0.000 1.060 77 V CA -0.034 62.073 62.300 -0.321 0.000 1.068 77 V CB -0.458 31.204 31.823 -0.268 0.000 1.113 77 V HN 1.095 nan 8.190 nan 0.000 0.484 78 T N 3.905 118.155 114.554 -0.506 0.000 2.811 78 T HA 0.670 5.020 4.350 0.000 0.000 0.309 78 T C -0.704 173.853 174.700 -0.238 0.000 1.005 78 T CA -0.507 61.276 62.100 -0.528 0.000 0.955 78 T CB -0.096 68.939 68.868 0.278 0.000 0.970 78 T HN 0.257 nan 8.240 nan 0.000 0.496 79 I N 4.875 125.264 120.570 -0.302 0.000 2.447 79 I HA 0.493 4.663 4.170 0.000 0.000 0.287 79 I C -2.854 173.253 176.117 -0.018 0.000 1.023 79 I CA -2.928 58.311 61.300 -0.102 0.000 1.083 79 I CB 1.904 39.840 38.000 -0.106 0.000 1.245 79 I HN 0.308 nan 8.210 nan 0.000 0.434 80 P HA 0.726 nan 4.420 nan 0.000 0.301 80 P C -0.869 176.455 177.300 0.040 0.000 1.348 80 P CA -0.342 62.783 63.100 0.042 0.000 0.826 80 P CB 1.788 33.516 31.700 0.048 0.000 0.945 81 A N 3.248 126.098 122.820 0.050 0.000 2.533 81 A HA 0.756 5.076 4.320 0.000 0.000 0.293 81 A C -1.208 176.430 177.584 0.089 0.000 1.228 81 A CA -0.684 51.391 52.037 0.062 0.000 0.689 81 A CB 1.331 20.364 19.000 0.055 0.000 1.303 81 A HN 0.346 nan 8.150 nan 0.000 0.444 82 K N -0.716 119.769 120.400 0.141 0.000 2.208 82 K HA 0.800 5.120 4.320 0.000 0.000 0.247 82 K C -0.069 176.700 176.600 0.282 0.000 0.953 82 K CA 0.062 56.493 56.287 0.241 0.000 0.837 82 K CB 2.098 34.768 32.500 0.284 0.000 1.131 82 K HN 1.134 nan 8.250 nan 0.000 0.431 83 A N 0.627 123.508 122.820 0.101 0.000 5.463 83 A HA 0.638 4.958 4.320 0.000 0.000 0.118 83 A C 0.019 177.112 177.584 -0.819 0.000 1.089 83 A CA 0.199 51.739 52.037 -0.827 0.000 1.812 83 A CB -0.116 18.627 19.000 -0.430 0.000 2.637 83 A HN 0.705 nan 8.150 nan 0.000 1.194 84 G N -1.412 107.075 108.800 -0.522 0.000 2.522 84 G HA2 0.497 4.457 3.960 0.000 0.000 0.177 84 G HA3 0.497 4.457 3.960 0.000 0.000 0.177 84 G C -0.173 174.650 174.900 -0.128 0.000 1.298 84 G CA 0.951 45.892 45.100 -0.264 0.000 0.670 84 G HN 0.627 nan 8.290 nan 0.000 0.664 85 E N -0.451 119.675 120.200 -0.123 0.000 3.923 85 E HA 0.464 4.814 4.350 0.000 0.000 0.169 85 E C -0.167 176.395 176.600 -0.064 0.000 1.035 85 E CA 0.110 56.468 56.400 -0.069 0.000 1.513 85 E CB 1.308 30.980 29.700 -0.046 0.000 1.154 85 E HN 0.711 nan 8.360 nan 0.000 0.396 89 L N 2.731 123.881 121.223 -0.123 0.000 2.499 89 L HA 0.042 4.382 4.340 0.000 0.000 0.281 89 L C 1.369 178.195 176.870 -0.073 0.000 1.234 89 L CA 0.571 55.334 54.840 -0.128 0.000 0.839 89 L CB 0.119 42.177 42.059 -0.001 0.000 1.104 89 L HN 0.563 nan 8.230 nan 0.000 0.500 90 F N 0.205 120.160 119.950 0.009 0.000 2.451 90 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 90 F C 1.943 177.746 175.800 0.005 0.000 1.101 90 F CA 0.773 58.777 58.000 0.007 0.000 1.436 90 F CB -0.354 38.650 39.000 0.006 0.000 1.074 90 F HN 0.585 nan 8.300 nan 0.000 0.553 91 G N -0.470 108.452 108.800 0.203 0.000 3.774 91 G HA2 0.315 4.275 3.960 0.000 0.000 0.287 91 G HA3 0.315 4.275 3.960 0.000 0.000 0.287 91 G C -0.205 174.735 174.900 0.066 0.000 1.030 91 G CA 0.152 45.320 45.100 0.113 0.000 0.824 91 G HN 0.272 nan 8.290 nan 0.000 0.518 92 S N -0.536 115.196 115.700 0.052 0.000 3.487 92 S HA -0.252 4.218 4.470 0.000 0.000 0.856 92 S C 0.059 174.671 174.600 0.021 0.000 1.210 92 S CA 0.476 58.692 58.200 0.028 0.000 0.866 92 S CB -1.438 61.776 63.200 0.023 0.000 0.589 92 S HN 1.522 nan 8.310 nan 0.000 0.279 93 I N -0.348 120.228 120.570 0.010 0.000 2.304 93 I HA 0.679 4.849 4.170 0.000 0.000 0.291 93 I C 0.263 176.379 176.117 -0.001 0.000 1.018 93 I CA -0.328 60.974 61.300 0.003 0.000 1.260 93 I CB 1.541 39.538 38.000 -0.004 0.000 1.390 93 I HN 0.738 nan 8.210 nan 0.000 0.475 94 T N 3.695 118.248 114.554 -0.001 0.000 2.772 94 T HA 0.136 4.486 4.350 0.000 0.000 0.288 94 T C 0.998 175.692 174.700 -0.009 0.000 0.994 94 T CA -0.261 61.837 62.100 -0.003 0.000 0.951 94 T CB 1.461 70.329 68.868 0.000 0.000 0.933 94 T HN 0.803 nan 8.240 nan 0.000 0.447 95 S N 3.937 119.629 115.700 -0.014 0.000 2.488 95 S HA -0.133 4.337 4.470 0.000 0.000 0.246 95 S C 1.901 176.492 174.600 -0.016 0.000 0.992 95 S CA 1.773 59.961 58.200 -0.020 0.000 0.963 95 S CB -0.413 62.773 63.200 -0.022 0.000 0.754 95 S HN 0.816 nan 8.310 nan 0.000 0.519 96 K N 0.703 121.097 120.400 -0.010 0.000 2.001 96 K HA -0.228 4.092 4.320 0.000 0.000 0.214 96 K C 2.155 178.751 176.600 -0.007 0.000 1.050 96 K CA 2.012 58.296 56.287 -0.006 0.000 0.934 96 K CB -0.384 32.115 32.500 -0.002 0.000 0.718 96 K HN 0.474 nan 8.250 nan 0.000 0.443 97 Q N 0.587 120.383 119.800 -0.006 0.000 2.112 97 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 97 Q C 2.259 178.251 176.000 -0.014 0.000 0.987 97 Q CA 2.025 57.824 55.803 -0.006 0.000 0.858 97 Q CB -0.314 28.423 28.738 -0.003 0.000 0.905 97 Q HN 0.435 nan 8.270 nan 0.000 0.420 98 I N 0.685 121.241 120.570 -0.023 0.000 2.053 98 I HA -0.395 3.775 4.170 0.000 0.000 0.236 98 I C 2.490 178.589 176.117 -0.030 0.000 1.038 98 I CA 1.314 62.592 61.300 -0.037 0.000 1.304 98 I CB -0.720 37.254 38.000 -0.045 0.000 1.023 98 I HN 0.263 nan 8.210 nan 0.000 0.395 99 A N 0.539 123.345 122.820 -0.023 0.000 1.870 99 A HA -0.333 3.987 4.320 0.000 0.000 0.219 99 A C 2.105 179.684 177.584 -0.007 0.000 1.224 99 A CA 2.538 54.566 52.037 -0.016 0.000 0.650 99 A CB -1.125 17.869 19.000 -0.011 0.000 0.836 99 A HN 0.580 nan 8.150 nan 0.000 0.454 100 E N -0.269 119.929 120.200 -0.004 0.000 2.113 100 E HA -0.235 4.115 4.350 0.000 0.000 0.210 100 E C 2.362 178.966 176.600 0.007 0.000 1.040 100 E CA 1.823 58.224 56.400 0.002 0.000 0.847 100 E CB -0.331 29.370 29.700 0.002 0.000 0.755 100 E HN 0.650 nan 8.360 nan 0.000 0.459 101 S N 1.194 116.897 115.700 0.005 0.000 2.343 101 S HA -0.169 4.301 4.470 0.000 0.000 0.212 101 S C 2.148 176.769 174.600 0.035 0.000 1.033 101 S CA 1.383 59.593 58.200 0.016 0.000 1.004 101 S CB -0.623 62.579 63.200 0.003 0.000 0.977 101 S HN 0.297 nan 8.310 nan 0.000 0.427 102 L N 1.764 122.993 121.223 0.010 0.000 2.054 102 L HA -0.278 4.062 4.340 0.000 0.000 0.220 102 L C 2.127 179.028 176.870 0.052 0.000 1.081 102 L CA 1.944 56.788 54.840 0.006 0.000 0.780 102 L CB -1.643 40.369 42.059 -0.080 0.000 0.893 102 L HN 0.284 nan 8.230 nan 0.000 0.438 103 Q N 0.597 120.412 119.800 0.025 0.000 1.967 103 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 103 Q C 2.495 178.520 176.000 0.041 0.000 0.985 103 Q CA 1.568 57.388 55.803 0.030 0.000 0.839 103 Q CB -0.633 28.113 28.738 0.014 0.000 0.906 103 Q HN 0.687 nan 8.270 nan 0.000 0.423 104 A N 0.803 123.642 122.820 0.032 0.000 1.971 104 A HA -0.305 4.015 4.320 0.000 0.000 0.222 104 A C 1.890 179.492 177.584 0.030 0.000 1.182 104 A CA 2.237 54.290 52.037 0.027 0.000 0.649 104 A CB -0.342 18.670 19.000 0.020 0.000 0.818 104 A HN 0.318 nan 8.150 nan 0.000 0.458 105 Q N -2.972 116.862 119.800 0.056 0.000 2.471 105 Q HA 0.169 4.509 4.340 0.000 0.000 0.241 105 Q C 1.580 177.576 176.000 -0.006 0.000 0.886 105 Q CA 1.262 57.081 55.803 0.026 0.000 0.953 105 Q CB -0.056 28.701 28.738 0.032 0.000 1.108 105 Q HN 0.824 nan 8.270 nan 0.000 0.575 106 H N -1.026 118.040 119.070 -0.006 0.000 2.562 106 H HA 0.344 4.900 4.556 0.000 0.000 0.267 106 H C 1.048 176.374 175.328 -0.003 0.000 0.959 106 H CA 1.030 57.076 56.048 -0.003 0.000 1.204 106 H CB 0.796 30.555 29.762 -0.006 0.000 1.430 106 H HN 0.384 nan 8.280 nan 0.000 0.545 107 G N 0.050 108.914 108.800 0.105 0.000 2.258 107 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 107 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 107 G C 0.234 175.159 174.900 0.041 0.000 1.006 107 G CA 0.107 45.240 45.100 0.055 0.000 0.620 107 G HN 0.314 nan 8.290 nan 0.000 0.511 108 L N 1.225 122.475 121.223 0.044 0.000 2.399 108 L HA 0.588 4.928 4.340 0.000 0.000 0.266 108 L C -0.115 176.761 176.870 0.010 0.000 1.114 108 L CA -0.932 53.919 54.840 0.020 0.000 0.804 108 L CB 0.753 42.818 42.059 0.010 0.000 1.146 108 L HN -0.075 nan 8.230 nan 0.000 0.451 109 K N 6.084 126.486 120.400 0.004 0.000 2.268 109 K HA 0.406 4.726 4.320 0.000 0.000 0.276 109 K C -1.010 175.588 176.600 -0.003 0.000 1.080 109 K CA -0.070 56.217 56.287 0.001 0.000 0.910 109 K CB 1.112 33.613 32.500 0.001 0.000 1.163 109 K HN 0.495 nan 8.250 nan 0.000 0.465 110 L N 2.206 123.426 121.223 -0.006 0.000 2.436 110 L HA 0.200 4.540 4.340 0.000 0.000 0.268 110 L C 0.576 177.443 176.870 -0.006 0.000 0.974 110 L CA -0.614 54.222 54.840 -0.007 0.000 0.826 110 L CB 1.782 43.833 42.059 -0.013 0.000 1.291 110 L HN 0.581 nan 8.230 nan 0.000 0.406 111 D N 2.936 123.335 120.400 -0.002 0.000 2.941 111 D HA -0.267 4.373 4.640 0.000 0.000 0.368 111 D C 0.565 176.863 176.300 -0.004 0.000 0.977 111 D CA 2.424 56.423 54.000 -0.000 0.000 1.085 111 D CB 0.505 41.307 40.800 0.003 0.000 1.646 111 D HN 0.682 nan 8.370 nan 0.000 0.445 112 K N -2.341 118.057 120.400 -0.003 0.000 3.156 112 K HA 0.065 4.385 4.320 0.000 0.000 0.253 112 K C 1.826 178.424 176.600 -0.004 0.000 2.437 112 K CA -0.267 56.017 56.287 -0.005 0.000 1.524 112 K CB -0.365 32.133 32.500 -0.003 0.000 2.703 112 K HN 0.249 nan 8.250 nan 0.000 0.495 113 R N 2.349 122.848 120.500 -0.001 0.000 2.294 113 R HA 0.003 4.343 4.340 0.000 0.000 0.250 113 R C 1.228 177.527 176.300 -0.001 0.000 1.181 113 R CA 0.910 57.010 56.100 -0.001 0.000 1.016 113 R CB -0.824 29.476 30.300 0.001 0.000 0.869 113 R HN 0.274 nan 8.270 nan 0.000 0.476 114 K N 1.126 121.525 120.400 -0.001 0.000 2.879 114 K HA 0.009 4.329 4.320 0.000 0.000 0.324 114 K C 1.483 178.080 176.600 -0.005 0.000 1.081 114 K CA -0.096 56.190 56.287 -0.001 0.000 1.003 114 K CB -0.230 32.269 32.500 -0.001 0.000 0.988 114 K HN -0.019 nan 8.250 nan 0.000 0.446 115 I N -0.170 120.396 120.570 -0.007 0.000 5.691 115 I HA -0.386 3.784 4.170 0.000 0.000 0.126 115 I C -0.229 175.883 176.117 -0.009 0.000 1.270 115 I CA 1.185 62.479 61.300 -0.011 0.000 2.583 115 I CB -0.535 37.456 38.000 -0.016 0.000 2.270 115 I HN 0.559 nan 8.210 nan 0.000 0.308 116 E N 2.436 122.630 120.200 -0.010 0.000 2.218 116 E HA 0.754 5.104 4.350 0.000 0.000 0.263 116 E C -1.129 175.465 176.600 -0.009 0.000 0.879 116 E CA -0.616 55.779 56.400 -0.008 0.000 0.762 116 E CB 2.306 32.001 29.700 -0.008 0.000 1.166 116 E HN 0.260 nan 8.360 nan 0.000 0.415 117 L N 2.196 123.415 121.223 -0.007 0.000 2.528 117 L HA 0.391 4.731 4.340 0.000 0.000 0.267 117 L C 0.814 177.682 176.870 -0.005 0.000 0.961 117 L CA -0.528 54.308 54.840 -0.007 0.000 0.866 117 L CB 1.750 43.805 42.059 -0.008 0.000 1.248 117 L HN 0.754 nan 8.230 nan 0.000 0.404 118 A N 2.613 125.431 122.820 -0.004 0.000 1.892 118 A HA -0.113 4.207 4.320 0.000 0.000 0.218 118 A C 0.623 178.206 177.584 -0.002 0.000 1.188 118 A CA 2.255 54.290 52.037 -0.002 0.000 0.631 118 A CB -0.197 18.802 19.000 -0.001 0.000 0.822 118 A HN 0.908 nan 8.150 nan 0.000 0.447 119 D N -3.978 116.421 120.400 -0.002 0.000 3.038 119 D HA 0.327 4.967 4.640 0.000 0.000 0.351 119 D C -0.404 175.895 176.300 -0.002 0.000 1.442 119 D CA -0.027 53.972 54.000 -0.002 0.000 0.802 119 D CB 0.248 41.048 40.800 0.000 0.000 1.406 119 D HN 0.669 nan 8.370 nan 0.000 0.488 120 A N 0.169 122.989 122.820 -0.001 0.000 2.561 120 A HA 0.412 4.732 4.320 0.000 0.000 0.234 120 A C 0.029 177.613 177.584 -0.001 0.000 1.055 120 A CA 0.354 52.391 52.037 -0.000 0.000 0.756 120 A CB -0.359 18.643 19.000 0.004 0.000 0.986 120 A HN 0.355 nan 8.150 nan 0.000 0.505 121 I N 0.508 121.077 120.570 -0.002 0.000 2.982 121 I HA 0.630 4.800 4.170 0.000 0.000 0.312 121 I C 1.277 177.392 176.117 -0.002 0.000 1.041 121 I CA -0.261 61.038 61.300 -0.002 0.000 1.053 121 I CB 1.660 39.658 38.000 -0.003 0.000 1.248 121 I HN 0.828 nan 8.210 nan 0.000 0.471 122 R N 1.228 121.726 120.500 -0.005 0.000 2.471 122 R HA 0.381 4.721 4.340 0.000 0.000 0.326 122 R C -0.264 176.024 176.300 -0.019 0.000 0.875 122 R CA 0.202 56.295 56.100 -0.012 0.000 1.102 122 R CB 0.637 30.928 30.300 -0.016 0.000 1.749 122 R HN 0.671 nan 8.270 nan 0.000 0.487 123 A N 2.048 124.863 122.820 -0.008 0.000 3.105 123 A HA 0.284 4.604 4.320 0.000 0.000 0.272 123 A C 0.159 177.753 177.584 0.016 0.000 1.466 123 A CA -0.305 51.729 52.037 -0.004 0.000 1.101 123 A CB -0.445 18.555 19.000 -0.000 0.000 1.065 123 A HN 0.251 nan 8.150 nan 0.000 0.643 124 L N -1.568 119.667 121.223 0.019 0.000 2.729 124 L HA -0.230 4.110 4.340 0.000 0.000 0.444 124 L C 1.685 178.620 176.870 0.108 0.000 1.132 124 L CA 1.989 56.859 54.840 0.050 0.000 1.036 124 L CB -0.817 41.268 42.059 0.044 0.000 0.170 124 L HN 1.381 nan 8.230 nan 0.000 0.678 125 G N 0.593 109.489 108.800 0.159 0.000 2.686 125 G HA2 -0.393 3.567 3.960 0.000 0.000 0.359 125 G HA3 -0.393 3.567 3.960 0.000 0.000 0.359 125 G C -0.065 175.014 174.900 0.299 0.000 1.222 125 G CA 0.944 46.234 45.100 0.316 0.000 0.956 125 G HN 0.933 nan 8.290 nan 0.000 0.565 126 Y N 3.213 123.557 120.300 0.074 0.000 2.730 126 Y HA 0.487 5.037 4.550 0.000 0.000 0.357 126 Y C 0.978 176.898 175.900 0.033 0.000 1.167 126 Y CA 0.613 58.747 58.100 0.056 0.000 1.579 126 Y CB -0.258 38.221 38.460 0.031 0.000 1.262 126 Y HN 0.442 nan 8.280 nan 0.000 0.510 127 T N 3.798 118.399 114.554 0.079 0.000 2.982 127 T HA 0.358 4.708 4.350 0.000 0.000 0.321 127 T C -0.794 173.902 174.700 -0.008 0.000 1.229 127 T CA -1.332 60.794 62.100 0.044 0.000 1.044 127 T CB 1.696 70.586 68.868 0.037 0.000 1.184 127 T HN 0.513 nan 8.240 nan 0.000 0.477 128 N N 0.470 119.166 118.700 -0.007 0.000 2.362 128 N HA 0.700 5.440 4.740 0.000 0.000 0.299 128 N C -1.310 174.187 175.510 -0.022 0.000 1.170 128 N CA -0.743 52.291 53.050 -0.028 0.000 0.825 128 N CB 1.921 40.396 38.487 -0.020 0.000 1.299 128 N HN 0.360 nan 8.380 nan 0.000 0.502 129 V N -0.068 119.828 119.914 -0.030 0.000 2.487 129 V HA 0.491 4.611 4.120 0.000 0.000 0.298 129 V C -2.430 173.651 176.094 -0.021 0.000 1.028 129 V CA -1.653 60.632 62.300 -0.025 0.000 0.860 129 V CB 1.810 33.614 31.823 -0.032 0.000 0.991 129 V HN 0.654 nan 8.190 nan 0.000 0.427 130 P HA 0.318 nan 4.420 nan 0.000 0.292 130 P C -0.841 176.451 177.300 -0.012 0.000 1.326 130 P CA -0.213 62.880 63.100 -0.011 0.000 0.787 130 P CB 1.659 33.355 31.700 -0.007 0.000 0.903 131 V N 5.503 125.409 119.914 -0.013 0.000 2.313 131 V HA 0.159 4.279 4.120 0.000 0.000 0.278 131 V C 0.691 176.782 176.094 -0.005 0.000 1.017 131 V CA -0.738 61.554 62.300 -0.012 0.000 0.823 131 V CB 0.960 32.772 31.823 -0.019 0.000 1.010 131 V HN 0.469 nan 8.190 nan 0.000 0.443 132 K N 4.617 125.015 120.400 -0.002 0.000 2.397 132 K HA 0.366 4.686 4.320 0.000 0.000 0.265 132 K C 0.189 176.797 176.600 0.013 0.000 0.982 132 K CA 0.157 56.446 56.287 0.003 0.000 0.931 132 K CB 0.712 33.212 32.500 -0.002 0.000 0.943 132 K HN 0.499 nan 8.250 nan 0.000 0.501 133 L N -1.227 120.015 121.223 0.031 0.000 2.186 133 L HA 0.187 4.527 4.340 0.000 0.000 0.182 133 L C -0.252 176.686 176.870 0.113 0.000 1.190 133 L CA -0.385 54.486 54.840 0.052 0.000 1.051 133 L CB 0.241 42.325 42.059 0.042 0.000 2.162 133 L HN 0.643 nan 8.230 nan 0.000 0.494 134 H N 2.295 121.361 119.070 -0.006 0.000 2.589 134 H HA 0.320 4.876 4.556 -0.000 0.000 0.351 134 H C -2.144 173.182 175.328 -0.004 0.000 1.074 134 H CA -2.197 53.848 56.048 -0.004 0.000 1.203 134 H CB 2.180 31.940 29.762 -0.004 0.000 1.558 134 H HN -0.232 nan 8.280 nan 0.000 0.522 135 P HA -0.251 nan 4.420 nan 0.000 0.223 135 P C -0.586 176.595 177.300 -0.198 0.000 1.140 135 P CA 1.416 64.339 63.100 -0.294 0.000 0.797 135 P CB 0.311 31.797 31.700 -0.356 0.000 0.748 136 E N -3.087 117.021 120.200 -0.154 0.000 2.614 136 E HA 0.150 4.500 4.350 0.000 0.000 0.192 136 E C -0.028 176.562 176.600 -0.017 0.000 0.930 136 E CA -0.210 56.148 56.400 -0.071 0.000 1.346 136 E CB 0.490 30.149 29.700 -0.068 0.000 1.252 136 E HN 0.123 nan 8.360 nan 0.000 0.647 137 V N -1.398 118.520 119.914 0.007 0.000 2.924 137 V HA 0.918 5.038 4.120 0.000 0.000 0.300 137 V C -0.391 175.735 176.094 0.053 0.000 1.227 137 V CA -0.099 62.223 62.300 0.037 0.000 0.954 137 V CB 1.532 33.392 31.823 0.062 0.000 1.055 137 V HN 0.216 nan 8.190 nan 0.000 0.429 138 T N 0.451 115.025 114.554 0.034 0.000 2.587 138 T HA 0.954 5.304 4.350 0.000 0.000 0.282 138 T C -0.409 174.301 174.700 0.016 0.000 1.018 138 T CA -0.383 61.735 62.100 0.030 0.000 1.120 138 T CB 1.557 70.436 68.868 0.018 0.000 1.538 138 T HN 2.490 nan 8.240 nan 0.000 0.480 139 A N 0.994 123.817 122.820 0.005 0.000 2.353 139 A HA 0.687 5.007 4.320 0.000 0.000 0.299 139 A C -0.291 177.287 177.584 -0.009 0.000 1.089 139 A CA -0.736 51.300 52.037 -0.003 0.000 0.736 139 A CB 1.189 20.184 19.000 -0.008 0.000 1.195 139 A HN 0.831 nan 8.150 nan 0.000 0.447 140 T N 4.350 118.898 114.554 -0.009 0.000 2.743 140 T HA 0.510 4.860 4.350 0.000 0.000 0.293 140 T C -0.131 174.559 174.700 -0.017 0.000 0.945 140 T CA -0.271 61.822 62.100 -0.012 0.000 1.030 140 T CB 0.606 69.470 68.868 -0.006 0.000 0.912 140 T HN 0.741 nan 8.240 nan 0.000 0.483 141 L N 2.335 123.542 121.223 -0.027 0.000 2.283 141 L HA 0.727 5.067 4.340 0.000 0.000 0.259 141 L C -0.796 176.045 176.870 -0.048 0.000 1.027 141 L CA -1.171 53.647 54.840 -0.037 0.000 0.828 141 L CB 2.002 44.032 42.059 -0.048 0.000 1.380 141 L HN 0.681 nan 8.230 nan 0.000 0.425 142 K N 1.903 122.268 120.400 -0.059 0.000 2.248 142 K HA 0.635 4.955 4.320 0.000 0.000 0.281 142 K C -1.308 175.224 176.600 -0.112 0.000 1.054 142 K CA -0.670 55.565 56.287 -0.087 0.000 0.903 142 K CB 1.363 33.806 32.500 -0.095 0.000 1.077 142 K HN 0.373 nan 8.250 nan 0.000 0.474 143 V N 4.738 124.572 119.914 -0.133 0.000 2.540 143 V HA 0.299 4.419 4.120 0.000 0.000 0.302 143 V C -0.469 175.525 176.094 -0.167 0.000 1.035 143 V CA -0.783 61.422 62.300 -0.159 0.000 0.873 143 V CB 1.251 32.997 31.823 -0.128 0.000 0.992 143 V HN 0.992 nan 8.190 nan 0.000 0.428 144 H N 3.079 121.996 119.070 -0.255 0.000 2.600 144 H HA 0.889 5.445 4.556 0.000 0.000 0.357 144 H C -1.673 173.636 175.328 -0.032 0.000 1.106 144 H CA -0.951 54.977 56.048 -0.199 0.000 1.193 144 H CB 2.032 31.573 29.762 -0.368 0.000 1.594 144 H HN 0.358 nan 8.280 nan 0.000 0.526 145 V N 1.962 121.936 119.914 0.100 0.000 3.078 145 V HA 0.551 4.671 4.120 0.000 0.000 0.311 145 V C -0.126 176.039 176.094 0.118 0.000 1.138 145 V CA -0.558 61.774 62.300 0.054 0.000 1.007 145 V CB 2.257 34.085 31.823 0.007 0.000 1.045 145 V HN 1.087 nan 8.190 nan 0.000 0.432 146 T N 0.951 115.562 114.554 0.094 0.000 2.853 146 T HA 0.433 4.783 4.350 0.000 0.000 0.311 146 T C -1.300 173.437 174.700 0.062 0.000 1.307 146 T CA -0.600 61.553 62.100 0.088 0.000 1.019 146 T CB 1.981 70.918 68.868 0.115 0.000 1.264 146 T HN 0.710 nan 8.240 nan 0.000 0.497 147 E N 2.744 122.972 120.200 0.046 0.000 2.003 147 E HA 0.113 4.463 4.350 0.000 0.000 0.279 147 E C 0.708 177.342 176.600 0.057 0.000 1.132 147 E CA -0.353 56.076 56.400 0.049 0.000 0.888 147 E CB 1.003 30.720 29.700 0.028 0.000 1.056 147 E HN 0.533 nan 8.360 nan 0.000 0.399 148 Q N 3.434 123.272 119.800 0.063 0.000 2.576 148 Q HA -0.169 4.171 4.340 0.000 0.000 0.218 148 Q C 0.242 176.275 176.000 0.053 0.000 0.983 148 Q CA 0.855 56.693 55.803 0.057 0.000 0.920 148 Q CB -0.592 28.178 28.738 0.053 0.000 0.973 148 Q HN 0.504 nan 8.270 nan 0.000 0.528 149 K N 0.000 120.437 120.400 0.062 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.327 56.287 0.066 0.000 0.838 149 K CB 0.000 32.529 32.500 0.048 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543