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 1ezz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 175.864 176.300 -0.726 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 T N 2.623 116.936 114.554 -0.402 0.000 2.778 2 T HA 0.098 4.447 4.350 -0.000 0.000 0.282 2 T C 0.207 174.700 174.700 -0.345 0.000 0.983 2 T CA 0.519 62.434 62.100 -0.309 0.000 1.193 2 T CB -0.276 68.508 68.868 -0.139 0.000 0.938 2 T HN 0.336 nan 8.240 nan 0.000 0.523 3 H N 2.777 121.845 119.070 -0.004 0.000 4.661 3 H HA 0.165 4.721 4.556 -0.000 0.000 0.141 3 H C 1.709 177.036 175.328 -0.002 0.000 1.436 3 H CA -0.052 55.994 56.048 -0.003 0.000 1.052 3 H CB -0.327 29.434 29.762 -0.003 0.000 1.383 3 H HN 0.635 nan 8.280 nan 0.000 0.422 4 D N 0.524 121.025 120.400 0.168 0.000 2.146 4 D HA -0.082 4.558 4.640 -0.000 0.000 0.209 4 D C 0.450 176.780 176.300 0.049 0.000 0.973 4 D CA 0.686 54.732 54.000 0.077 0.000 0.860 4 D CB -0.250 40.579 40.800 0.049 0.000 1.015 4 D HN 0.100 nan 8.370 nan 0.000 0.465 5 N N -0.138 118.591 118.700 0.049 0.000 2.284 5 N HA 0.206 4.946 4.740 -0.000 0.000 0.300 5 N C -1.515 174.010 175.510 0.025 0.000 1.047 5 N CA -0.657 52.411 53.050 0.030 0.000 0.821 5 N CB 1.810 40.311 38.487 0.023 0.000 1.337 5 N HN -0.130 nan 8.380 nan 0.000 0.482 6 K N 4.500 124.908 120.400 0.013 0.000 2.127 6 K HA 0.176 4.496 4.320 -0.000 0.000 0.261 6 K C 0.626 177.230 176.600 0.006 0.000 1.129 6 K CA -0.484 55.807 56.287 0.006 0.000 0.993 6 K CB 0.171 32.671 32.500 -0.000 0.000 1.410 6 K HN 0.362 nan 8.250 nan 0.000 0.380 7 L N 0.055 121.283 121.223 0.009 0.000 2.368 7 L HA 0.060 4.400 4.340 -0.000 0.000 0.162 7 L C 1.156 178.029 176.870 0.004 0.000 0.994 7 L CA 0.734 55.579 54.840 0.009 0.000 1.884 7 L CB -1.038 41.029 42.059 0.014 0.000 2.068 7 L HN 0.580 nan 8.230 nan 0.000 0.543 8 Q N -0.881 118.922 119.800 0.004 0.000 2.962 8 Q HA 0.309 4.649 4.340 -0.000 0.000 0.371 8 Q C -0.837 175.164 176.000 0.002 0.000 0.809 8 Q CA -0.395 55.409 55.803 0.001 0.000 0.839 8 Q CB 1.128 29.866 28.738 -0.000 0.000 2.192 8 Q HN 0.346 nan 8.270 nan 0.000 0.337 9 V N 1.019 120.934 119.914 0.001 0.000 2.720 9 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 9 V C -0.092 176.006 176.094 0.007 0.000 1.071 9 V CA 0.238 62.539 62.300 0.003 0.000 1.199 9 V CB -0.037 31.787 31.823 0.001 0.000 0.900 9 V HN 0.528 nan 8.190 nan 0.000 0.494 10 E N 2.411 122.616 120.200 0.009 0.000 2.390 10 E HA 0.804 5.153 4.350 -0.000 0.000 0.249 10 E C -0.014 176.598 176.600 0.020 0.000 0.981 10 E CA -0.413 55.995 56.400 0.014 0.000 0.860 10 E CB 1.410 31.116 29.700 0.009 0.000 1.278 10 E HN 1.154 nan 8.360 nan 0.000 0.416 11 A N 1.062 123.901 122.820 0.031 0.000 2.362 11 A HA 0.392 4.712 4.320 -0.000 0.000 0.276 11 A C -0.237 177.376 177.584 0.049 0.000 1.153 11 A CA -0.162 51.902 52.037 0.044 0.000 0.813 11 A CB -0.282 18.756 19.000 0.064 0.000 1.081 11 A HN 0.487 nan 8.150 nan 0.000 0.507 12 I N 2.337 122.929 120.570 0.037 0.000 2.577 12 I HA 0.127 4.296 4.170 -0.000 0.000 0.300 12 I C 1.671 177.815 176.117 0.044 0.000 0.990 12 I CA -0.558 60.762 61.300 0.033 0.000 1.283 12 I CB 1.262 39.269 38.000 0.011 0.000 1.411 12 I HN 0.927 nan 8.210 nan 0.000 0.515 13 K N 3.429 123.861 120.400 0.053 0.000 1.998 13 K HA -0.219 4.101 4.320 -0.000 0.000 0.228 13 K C 0.474 177.064 176.600 -0.018 0.000 1.053 13 K CA 2.024 58.340 56.287 0.049 0.000 0.988 13 K CB 0.138 32.665 32.500 0.046 0.000 0.735 13 K HN 0.733 nan 8.250 nan 0.000 0.448 14 R N -2.685 117.784 120.500 -0.051 0.000 2.716 14 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 14 R C -0.621 175.576 176.300 -0.171 0.000 1.028 14 R CA -0.154 55.884 56.100 -0.103 0.000 0.883 14 R CB 1.337 31.574 30.300 -0.106 0.000 1.250 14 R HN 0.394 nan 8.270 nan 0.000 0.465 15 G N 0.063 108.681 108.800 -0.303 0.000 2.302 15 G HA2 0.162 4.122 3.960 -0.000 0.000 0.276 15 G HA3 0.162 4.122 3.960 -0.000 0.000 0.276 15 G C -1.341 173.249 174.900 -0.516 0.000 1.316 15 G CA -0.451 44.373 45.100 -0.460 0.000 0.988 15 G HN 0.687 nan 8.290 nan 0.000 0.479 16 T N -0.103 114.218 114.554 -0.387 0.000 2.909 16 T HA 0.602 4.952 4.350 -0.000 0.000 0.289 16 T C -0.276 174.391 174.700 -0.056 0.000 1.005 16 T CA -0.110 61.889 62.100 -0.169 0.000 1.084 16 T CB 1.555 70.391 68.868 -0.055 0.000 0.975 16 T HN 1.021 nan 8.240 nan 0.000 0.509 17 V N 3.848 123.772 119.914 0.018 0.000 2.668 17 V HA 0.475 4.594 4.120 -0.000 0.000 0.304 17 V C -0.701 175.417 176.094 0.041 0.000 1.071 17 V CA -0.724 61.590 62.300 0.024 0.000 0.894 17 V CB 1.867 33.707 31.823 0.028 0.000 1.008 17 V HN 0.784 nan 8.190 nan 0.000 0.425 18 I N 3.429 124.018 120.570 0.031 0.000 2.495 18 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 18 I C -0.550 175.598 176.117 0.052 0.000 1.045 18 I CA -0.358 60.963 61.300 0.036 0.000 1.135 18 I CB 1.636 39.645 38.000 0.016 0.000 1.241 18 I HN 0.641 nan 8.210 nan 0.000 0.469 19 D N 5.556 126.001 120.400 0.076 0.000 2.389 19 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 19 D C -0.297 176.127 176.300 0.207 0.000 1.128 19 D CA 1.002 55.077 54.000 0.125 0.000 0.884 19 D CB 0.392 41.288 40.800 0.160 0.000 1.194 19 D HN 0.462 nan 8.370 nan 0.000 0.441 20 H N 1.643 120.725 119.070 0.019 0.000 3.609 20 H HA -0.092 4.464 4.556 -0.000 0.000 0.357 20 H C -1.049 174.295 175.328 0.027 0.000 1.049 20 H CA 0.169 56.230 56.048 0.021 0.000 1.107 20 H CB -0.721 29.052 29.762 0.018 0.000 1.488 20 H HN 0.287 nan 8.280 nan 0.000 0.379 21 I N 5.107 125.698 120.570 0.036 0.000 2.382 21 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 21 I C -1.823 174.319 176.117 0.042 0.000 1.002 21 I CA -2.425 58.908 61.300 0.056 0.000 1.135 21 I CB 1.356 39.388 38.000 0.053 0.000 1.288 21 I HN 0.241 nan 8.210 nan 0.000 0.448 22 P HA -0.044 nan 4.420 nan 0.000 0.270 22 P C -0.241 177.085 177.300 0.043 0.000 1.216 22 P CA -0.303 62.831 63.100 0.055 0.000 0.788 22 P CB 0.608 32.343 31.700 0.059 0.000 0.883 23 A N 2.536 125.376 122.820 0.034 0.000 2.561 23 A HA -0.066 4.253 4.320 -0.000 0.000 0.251 23 A C 0.955 178.561 177.584 0.037 0.000 1.062 23 A CA 0.334 52.388 52.037 0.027 0.000 0.761 23 A CB -0.842 18.171 19.000 0.022 0.000 0.986 23 A HN 0.623 nan 8.150 nan 0.000 0.510 24 Q N 0.474 120.298 119.800 0.040 0.000 2.475 24 Q HA -0.186 4.154 4.340 -0.000 0.000 0.280 24 Q C 0.387 176.444 176.000 0.094 0.000 1.234 24 Q CA 1.099 56.938 55.803 0.059 0.000 0.873 24 Q CB -1.384 27.383 28.738 0.048 0.000 1.256 24 Q HN 0.835 nan 8.270 nan 0.000 0.475 25 I N -2.916 117.716 120.570 0.103 0.000 4.244 25 I HA 0.049 4.219 4.170 -0.000 0.000 0.318 25 I C 2.237 178.460 176.117 0.177 0.000 1.282 25 I CA 1.202 62.583 61.300 0.136 0.000 1.276 25 I CB -1.046 37.022 38.000 0.114 0.000 1.183 25 I HN 0.220 nan 8.210 nan 0.000 0.431 26 G N 1.741 110.633 108.800 0.153 0.000 2.599 26 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 26 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 26 G C 1.611 176.665 174.900 0.256 0.000 1.193 26 G CA 0.928 46.127 45.100 0.165 0.000 0.778 26 G HN 0.228 nan 8.290 nan 0.000 0.589 27 F N 1.650 121.640 119.950 0.066 0.000 2.126 27 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 27 F C 2.613 178.473 175.800 0.099 0.000 1.096 27 F CA 1.656 59.697 58.000 0.069 0.000 1.255 27 F CB -0.542 38.488 39.000 0.051 0.000 0.997 27 F HN 0.151 nan 8.300 nan 0.000 0.479 28 K N -0.297 120.236 120.400 0.222 0.000 2.052 28 K HA -0.255 4.064 4.320 -0.000 0.000 0.215 28 K C 1.947 178.662 176.600 0.191 0.000 1.053 28 K CA 2.202 58.592 56.287 0.172 0.000 0.934 28 K CB -0.363 32.274 32.500 0.229 0.000 0.717 28 K HN 0.224 nan 8.250 nan 0.000 0.450 29 L N 0.164 121.543 121.223 0.260 0.000 2.162 29 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 29 L C 2.058 179.086 176.870 0.264 0.000 1.086 29 L CA 0.642 55.706 54.840 0.372 0.000 0.778 29 L CB -0.573 41.657 42.059 0.285 0.000 0.928 29 L HN 0.190 nan 8.230 nan 0.000 0.446 30 L N -1.060 120.254 121.223 0.151 0.000 2.129 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 30 L C 2.280 179.138 176.870 -0.020 0.000 1.087 30 L CA 1.823 56.722 54.840 0.098 0.000 0.757 30 L CB -0.582 41.587 42.059 0.184 0.000 0.896 30 L HN 0.269 nan 8.230 nan 0.000 0.434 31 S N -1.619 113.990 115.700 -0.151 0.000 2.452 31 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 31 S C 1.628 176.127 174.600 -0.168 0.000 1.057 31 S CA 0.499 58.546 58.200 -0.256 0.000 0.949 31 S CB -0.364 62.536 63.200 -0.499 0.000 0.836 31 S HN 0.352 nan 8.310 nan 0.000 0.518 32 L N 0.803 121.929 121.223 -0.161 0.000 2.265 32 L HA 0.157 4.497 4.340 -0.000 0.000 0.215 32 L C 0.791 177.317 176.870 -0.574 0.000 1.117 32 L CA 1.732 56.359 54.840 -0.355 0.000 0.782 32 L CB -0.335 41.471 42.059 -0.423 0.000 0.914 32 L HN 0.252 nan 8.230 nan 0.000 0.441 33 F N -0.736 119.160 119.950 -0.089 0.000 2.706 33 F HA 0.242 4.770 4.527 0.000 0.000 0.313 33 F C 0.698 176.466 175.800 -0.054 0.000 1.096 33 F CA -0.676 57.280 58.000 -0.073 0.000 1.219 33 F CB -0.011 38.947 39.000 -0.070 0.000 1.051 33 F HN -0.163 nan 8.300 nan 0.000 0.568 34 K N 1.477 121.909 120.400 0.054 0.000 3.540 34 K HA -0.221 4.099 4.320 -0.000 0.000 0.274 34 K C -0.206 176.424 176.600 0.051 0.000 0.890 34 K CA 0.269 56.569 56.287 0.021 0.000 0.701 34 K CB -2.135 30.360 32.500 -0.008 0.000 1.523 34 K HN 0.406 nan 8.250 nan 0.000 0.450 35 L N 0.588 121.853 121.223 0.070 0.000 2.930 35 L HA 0.021 4.361 4.340 -0.000 0.000 0.250 35 L C 1.519 178.415 176.870 0.044 0.000 1.320 35 L CA 0.544 55.418 54.840 0.057 0.000 1.163 35 L CB -0.817 41.276 42.059 0.056 0.000 1.542 35 L HN 0.467 nan 8.230 nan 0.000 0.428 36 T N -6.001 108.575 114.554 0.038 0.000 2.986 36 T HA 0.102 4.451 4.350 -0.000 0.000 0.264 36 T C 0.834 175.549 174.700 0.025 0.000 0.964 36 T CA -0.330 61.792 62.100 0.036 0.000 0.895 36 T CB 0.070 68.966 68.868 0.046 0.000 1.163 36 T HN 0.256 nan 8.240 nan 0.000 0.517 37 E N 3.088 123.300 120.200 0.021 0.000 2.452 37 E HA 0.236 4.585 4.350 -0.000 0.000 0.293 37 E C -0.617 175.991 176.600 0.014 0.000 1.535 37 E CA -0.220 56.190 56.400 0.016 0.000 1.816 37 E CB -0.226 29.483 29.700 0.013 0.000 1.494 37 E HN 0.586 nan 8.360 nan 0.000 0.464 38 T N -2.397 112.165 114.554 0.013 0.000 2.928 38 T HA 0.188 4.538 4.350 -0.000 0.000 0.296 38 T C 0.205 174.908 174.700 0.005 0.000 1.000 38 T CA -0.935 61.169 62.100 0.008 0.000 0.989 38 T CB 1.563 70.434 68.868 0.005 0.000 1.005 38 T HN -0.057 nan 8.240 nan 0.000 0.442 39 D N 1.723 122.125 120.400 0.002 0.000 2.390 39 D HA -0.017 4.623 4.640 -0.000 0.000 0.235 39 D C 0.456 176.754 176.300 -0.004 0.000 1.040 39 D CA 0.821 54.821 54.000 0.001 0.000 0.923 39 D CB 0.524 41.325 40.800 0.001 0.000 0.886 39 D HN 0.566 nan 8.370 nan 0.000 0.532 40 Q N -0.060 119.735 119.800 -0.008 0.000 2.193 40 Q HA 0.299 4.639 4.340 -0.000 0.000 0.246 40 Q C 0.052 176.043 176.000 -0.014 0.000 0.959 40 Q CA -0.545 55.249 55.803 -0.016 0.000 0.904 40 Q CB 1.432 30.153 28.738 -0.029 0.000 1.238 40 Q HN -0.081 nan 8.270 nan 0.000 0.469 41 R N 1.501 121.990 120.500 -0.018 0.000 2.446 41 R HA 0.057 4.397 4.340 -0.000 0.000 0.325 41 R C -0.473 175.819 176.300 -0.013 0.000 0.997 41 R CA 0.229 56.321 56.100 -0.014 0.000 1.010 41 R CB -0.003 30.288 30.300 -0.016 0.000 0.946 41 R HN 0.457 nan 8.270 nan 0.000 0.422 42 I N 4.396 124.965 120.570 -0.002 0.000 2.316 42 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 42 I C 0.403 176.525 176.117 0.008 0.000 1.107 42 I CA -0.248 61.056 61.300 0.005 0.000 1.219 42 I CB 0.275 38.286 38.000 0.019 0.000 1.455 42 I HN 0.447 nan 8.210 nan 0.000 0.498 43 T N 4.775 119.330 114.554 0.002 0.000 2.845 43 T HA 0.708 5.057 4.350 -0.000 0.000 0.288 43 T C 0.120 174.824 174.700 0.008 0.000 0.980 43 T CA -0.468 61.634 62.100 0.003 0.000 1.071 43 T CB 1.780 70.647 68.868 -0.003 0.000 0.941 43 T HN 0.289 nan 8.240 nan 0.000 0.487 44 I N 2.132 122.708 120.570 0.011 0.000 2.466 44 I HA 0.372 4.541 4.170 -0.000 0.000 0.279 44 I C 0.933 177.053 176.117 0.006 0.000 1.033 44 I CA -0.907 60.403 61.300 0.017 0.000 1.123 44 I CB 1.341 39.361 38.000 0.034 0.000 1.237 44 I HN 0.882 nan 8.210 nan 0.000 0.460 45 G N 6.879 115.681 108.800 0.003 0.000 2.404 45 G HA2 0.396 4.356 3.960 -0.000 0.000 0.289 45 G HA3 0.396 4.356 3.960 -0.000 0.000 0.289 45 G C -0.688 174.207 174.900 -0.009 0.000 1.074 45 G CA 0.118 45.214 45.100 -0.007 0.000 1.210 45 G HN 0.332 nan 8.290 nan 0.000 0.434 46 L N 2.174 123.388 121.223 -0.015 0.000 2.341 46 L HA 0.511 4.850 4.340 -0.000 0.000 0.267 46 L C 0.798 177.652 176.870 -0.026 0.000 1.009 46 L CA -0.666 54.162 54.840 -0.020 0.000 0.819 46 L CB 1.752 43.793 42.059 -0.030 0.000 1.323 46 L HN 0.507 nan 8.230 nan 0.000 0.425 47 N N 0.811 119.496 118.700 -0.026 0.000 2.693 47 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 47 N C -1.175 174.321 175.510 -0.024 0.000 1.119 47 N CA 1.199 54.233 53.050 -0.026 0.000 0.717 47 N CB -1.007 37.462 38.487 -0.030 0.000 1.071 47 N HN 0.365 nan 8.380 nan 0.000 0.555 48 L N -1.592 119.615 121.223 -0.027 0.000 2.334 48 L HA 0.771 5.111 4.340 -0.000 0.000 0.273 48 L C -2.057 174.793 176.870 -0.032 0.000 1.013 48 L CA -2.084 52.740 54.840 -0.026 0.000 0.816 48 L CB 0.506 42.551 42.059 -0.024 0.000 1.278 48 L HN -0.178 nan 8.230 nan 0.000 0.431 49 P HA 0.074 nan 4.420 nan 0.000 0.269 49 P C -0.550 176.733 177.300 -0.029 0.000 1.209 49 P CA -0.139 62.948 63.100 -0.021 0.000 0.776 49 P CB 1.361 33.055 31.700 -0.009 0.000 0.876 50 S N 1.405 117.088 115.700 -0.028 0.000 2.496 50 S HA 0.530 4.999 4.470 -0.000 0.000 0.221 50 S C 0.581 175.197 174.600 0.027 0.000 1.260 50 S CA 0.388 58.572 58.200 -0.026 0.000 1.181 50 S CB -0.661 62.461 63.200 -0.129 0.000 1.136 50 S HN 0.936 nan 8.310 nan 0.000 0.467 51 G N 4.150 112.969 108.800 0.032 0.000 2.675 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.312 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.312 51 G C 0.551 175.470 174.900 0.032 0.000 1.186 51 G CA 0.598 45.723 45.100 0.041 0.000 0.965 51 G HN 0.603 nan 8.290 nan 0.000 0.548 52 E N 0.360 120.584 120.200 0.040 0.000 2.476 52 E HA 0.194 4.544 4.350 -0.000 0.000 0.199 52 E C 1.310 177.928 176.600 0.031 0.000 1.021 52 E CA -0.055 56.363 56.400 0.030 0.000 0.907 52 E CB 0.049 29.767 29.700 0.030 0.000 0.974 52 E HN 0.413 nan 8.360 nan 0.000 0.489 53 M N 0.859 120.482 119.600 0.039 0.000 2.538 53 M HA 0.169 4.649 4.480 -0.000 0.000 0.327 53 M C 1.025 177.328 176.300 0.004 0.000 1.545 53 M CA -0.120 55.196 55.300 0.028 0.000 1.380 53 M CB 0.371 32.987 32.600 0.027 0.000 1.657 53 M HN -0.028 nan 8.290 nan 0.000 0.459 54 G N 4.431 113.235 108.800 0.007 0.000 2.462 54 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 54 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 54 G C 0.268 175.163 174.900 -0.008 0.000 1.121 54 G CA 0.517 45.617 45.100 0.000 0.000 0.758 54 G HN 0.552 nan 8.290 nan 0.000 0.559 55 R N -0.914 119.580 120.500 -0.010 0.000 2.510 55 R HA 0.595 4.935 4.340 -0.000 0.000 0.294 55 R C -0.642 175.641 176.300 -0.029 0.000 1.056 55 R CA -0.424 55.666 56.100 -0.016 0.000 0.918 55 R CB 1.924 32.220 30.300 -0.007 0.000 1.187 55 R HN 0.149 nan 8.270 nan 0.000 0.437 56 K N 1.094 121.464 120.400 -0.050 0.000 2.480 56 K HA 0.497 4.817 4.320 -0.000 0.000 0.258 56 K C -1.248 175.317 176.600 -0.058 0.000 0.990 56 K CA -0.750 55.488 56.287 -0.082 0.000 0.857 56 K CB 1.985 34.372 32.500 -0.188 0.000 1.384 56 K HN 0.464 nan 8.250 nan 0.000 0.446 57 D N 1.738 122.109 120.400 -0.048 0.000 2.419 57 D HA 0.490 5.130 4.640 -0.000 0.000 0.234 57 D C -1.263 175.026 176.300 -0.018 0.000 1.014 57 D CA -0.458 53.534 54.000 -0.014 0.000 0.919 57 D CB 1.873 42.689 40.800 0.027 0.000 1.366 57 D HN 0.144 nan 8.370 nan 0.000 0.490 58 L N 2.581 123.803 121.223 -0.001 0.000 2.710 58 L HA 0.287 4.627 4.340 -0.000 0.000 0.262 58 L C -1.109 175.769 176.870 0.014 0.000 0.940 58 L CA -0.352 54.490 54.840 0.004 0.000 0.944 58 L CB 1.400 43.453 42.059 -0.011 0.000 1.348 58 L HN 0.329 nan 8.230 nan 0.000 0.425 59 I N 5.023 125.605 120.570 0.020 0.000 2.720 59 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 59 I C 0.411 176.531 176.117 0.005 0.000 1.090 59 I CA 0.178 61.490 61.300 0.020 0.000 1.384 59 I CB 0.419 38.432 38.000 0.022 0.000 1.420 59 I HN 0.289 nan 8.210 nan 0.000 0.575 60 K N 6.741 127.141 120.400 -0.001 0.000 2.637 60 K HA 0.595 4.914 4.320 -0.000 0.000 0.248 60 K C -1.291 175.293 176.600 -0.026 0.000 0.971 60 K CA -0.273 56.005 56.287 -0.015 0.000 0.858 60 K CB 1.885 34.379 32.500 -0.009 0.000 1.170 60 K HN 0.450 nan 8.250 nan 0.000 0.443 61 I N 1.266 121.805 120.570 -0.051 0.000 2.619 61 I HA 0.267 4.436 4.170 -0.000 0.000 0.292 61 I C 0.202 176.255 176.117 -0.107 0.000 1.100 61 I CA -0.923 60.339 61.300 -0.064 0.000 1.043 61 I CB 2.385 40.351 38.000 -0.057 0.000 1.239 61 I HN 0.213 nan 8.210 nan 0.000 0.420 62 E N 3.693 123.839 120.200 -0.090 0.000 2.313 62 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 62 E C 0.107 176.632 176.600 -0.125 0.000 1.038 62 E CA -0.033 56.301 56.400 -0.109 0.000 0.863 62 E CB 1.001 30.661 29.700 -0.067 0.000 1.060 62 E HN 0.724 nan 8.360 nan 0.000 0.402 63 N N -1.227 117.379 118.700 -0.158 0.000 2.922 63 N HA -0.231 4.508 4.740 -0.000 0.000 0.231 63 N C 0.037 175.459 175.510 -0.146 0.000 0.889 63 N CA 1.740 54.710 53.050 -0.132 0.000 1.027 63 N CB -1.400 37.048 38.487 -0.064 0.000 1.059 63 N HN 0.613 nan 8.380 nan 0.000 0.613 64 T N -2.613 111.828 114.554 -0.189 0.000 2.927 64 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 64 T C -0.452 174.104 174.700 -0.240 0.000 0.998 64 T CA -0.564 61.459 62.100 -0.128 0.000 1.019 64 T CB 1.582 70.405 68.868 -0.074 0.000 1.061 64 T HN 0.187 nan 8.240 nan 0.000 0.518 65 F N 1.032 120.972 119.950 -0.015 0.000 2.730 65 F HA 0.332 4.858 4.527 -0.001 0.000 0.335 65 F C -0.082 175.703 175.800 -0.025 0.000 1.212 65 F CA -1.383 56.606 58.000 -0.019 0.000 1.016 65 F CB 1.674 40.663 39.000 -0.018 0.000 1.290 65 F HN 0.437 nan 8.300 nan 0.000 0.495 66 L N 3.894 125.270 121.223 0.255 0.000 2.601 66 L HA -0.003 4.337 4.340 -0.000 0.000 0.277 66 L C 0.664 177.576 176.870 0.070 0.000 1.219 66 L CA 0.794 55.696 54.840 0.103 0.000 0.915 66 L CB 0.625 42.725 42.059 0.069 0.000 1.160 66 L HN 0.686 nan 8.230 nan 0.000 0.494 67 S N 3.882 119.597 115.700 0.025 0.000 2.601 67 S HA 0.130 4.600 4.470 -0.000 0.000 0.271 67 S C 1.144 175.732 174.600 -0.020 0.000 1.305 67 S CA -0.679 57.520 58.200 -0.001 0.000 1.022 67 S CB 1.275 64.475 63.200 0.001 0.000 0.940 67 S HN 0.606 nan 8.310 nan 0.000 0.525 68 E N 2.413 122.595 120.200 -0.029 0.000 2.114 68 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 68 E C 1.338 177.922 176.600 -0.026 0.000 1.008 68 E CA 2.159 58.541 56.400 -0.031 0.000 0.810 68 E CB -0.680 29.001 29.700 -0.032 0.000 0.739 68 E HN 0.824 nan 8.360 nan 0.000 0.456 69 D N 0.490 120.877 120.400 -0.021 0.000 2.144 69 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 69 D C 2.093 178.376 176.300 -0.029 0.000 0.984 69 D CA 1.064 55.055 54.000 -0.016 0.000 0.834 69 D CB -0.109 40.688 40.800 -0.005 0.000 0.955 69 D HN 0.074 nan 8.370 nan 0.000 0.465 70 Q N -0.068 119.705 119.800 -0.045 0.000 2.096 70 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 70 Q C 2.147 178.064 176.000 -0.139 0.000 0.982 70 Q CA 0.966 56.707 55.803 -0.103 0.000 0.850 70 Q CB -0.142 28.534 28.738 -0.103 0.000 0.901 70 Q HN 0.201 nan 8.270 nan 0.000 0.422 71 V N 1.115 120.978 119.914 -0.086 0.000 2.469 71 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 71 V C 1.538 177.600 176.094 -0.053 0.000 1.064 71 V CA 1.964 64.221 62.300 -0.071 0.000 1.066 71 V CB -0.573 31.227 31.823 -0.039 0.000 0.667 71 V HN 0.391 nan 8.190 nan 0.000 0.461 72 D N -0.264 120.114 120.400 -0.037 0.000 2.123 72 D HA -0.127 4.512 4.640 -0.000 0.000 0.200 72 D C 2.283 178.582 176.300 -0.003 0.000 0.976 72 D CA 1.003 54.995 54.000 -0.013 0.000 0.831 72 D CB -0.105 40.694 40.800 -0.002 0.000 0.974 72 D HN 0.412 nan 8.370 nan 0.000 0.469 73 Q N 0.464 120.255 119.800 -0.014 0.000 2.291 73 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 73 Q C 2.243 178.254 176.000 0.018 0.000 0.976 73 Q CA 0.520 56.339 55.803 0.027 0.000 0.875 73 Q CB -0.119 28.665 28.738 0.077 0.000 0.927 73 Q HN 0.451 nan 8.270 nan 0.000 0.450 74 L N -0.933 120.241 121.223 -0.081 0.000 2.607 74 L HA 0.292 4.632 4.340 -0.000 0.000 0.228 74 L C 1.520 178.438 176.870 0.081 0.000 1.123 74 L CA 0.098 54.914 54.840 -0.039 0.000 0.890 74 L CB -0.331 41.621 42.059 -0.179 0.000 1.103 74 L HN -0.104 nan 8.230 nan 0.000 0.468 75 A N 0.213 123.067 122.820 0.057 0.000 2.236 75 A HA 0.214 4.533 4.320 -0.000 0.000 0.214 75 A C 1.336 178.965 177.584 0.075 0.000 1.287 75 A CA 0.726 52.796 52.037 0.055 0.000 0.909 75 A CB -0.334 18.682 19.000 0.026 0.000 0.839 75 A HN 0.417 nan 8.150 nan 0.000 0.486 76 L N -3.550 117.770 121.223 0.162 0.000 3.664 76 L HA 0.345 4.685 4.340 -0.000 0.000 0.341 76 L C 0.534 177.576 176.870 0.288 0.000 1.247 76 L CA 0.415 55.352 54.840 0.161 0.000 1.133 76 L CB 0.484 42.664 42.059 0.202 0.000 1.498 76 L HN 0.453 nan 8.230 nan 0.000 0.628 77 Y N -0.853 119.480 120.300 0.055 0.000 2.476 77 Y HA 0.658 5.208 4.550 -0.001 0.000 0.261 77 Y C 0.525 176.464 175.900 0.065 0.000 1.077 77 Y CA 0.007 58.158 58.100 0.085 0.000 1.240 77 Y CB 1.382 39.937 38.460 0.159 0.000 1.317 77 Y HN -0.009 nan 8.280 nan 0.000 0.540 78 A N 0.794 123.720 122.820 0.177 0.000 2.562 78 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 78 A C -2.535 175.094 177.584 0.074 0.000 1.100 78 A CA -0.784 51.318 52.037 0.109 0.000 0.914 78 A CB 0.515 19.582 19.000 0.111 0.000 1.490 78 A HN -0.042 nan 8.150 nan 0.000 0.391 79 P HA -0.069 nan 4.420 nan 0.000 0.216 79 P C 0.101 177.414 177.300 0.023 0.000 1.156 79 P CA 1.177 64.292 63.100 0.025 0.000 0.855 79 P CB 0.336 32.039 31.700 0.006 0.000 0.786 80 Q N 0.328 120.147 119.800 0.031 0.000 3.041 80 Q HA 0.507 4.847 4.340 -0.000 0.000 0.372 80 Q C 0.310 176.342 176.000 0.054 0.000 1.241 80 Q CA -0.387 55.427 55.803 0.017 0.000 1.010 80 Q CB 0.345 29.080 28.738 -0.006 0.000 1.467 80 Q HN 0.168 nan 8.270 nan 0.000 0.462 81 A N 0.313 123.167 122.820 0.056 0.000 2.326 81 A HA 0.847 5.166 4.320 -0.000 0.000 0.303 81 A C -0.154 177.461 177.584 0.052 0.000 1.164 81 A CA -0.379 51.704 52.037 0.077 0.000 0.929 81 A CB 1.043 20.077 19.000 0.056 0.000 1.363 81 A HN 0.225 nan 8.150 nan 0.000 0.498 82 T N 0.536 115.123 114.554 0.055 0.000 3.509 82 T HA 0.411 4.761 4.350 -0.000 0.000 0.330 82 T C -0.855 173.868 174.700 0.039 0.000 0.851 82 T CA -0.390 61.734 62.100 0.040 0.000 1.057 82 T CB 0.503 69.398 68.868 0.046 0.000 1.023 82 T HN 0.582 nan 8.240 nan 0.000 0.470 83 V N 3.840 123.771 119.914 0.028 0.000 2.732 83 V HA 0.592 4.712 4.120 -0.000 0.000 0.297 83 V C 0.377 176.502 176.094 0.051 0.000 1.060 83 V CA -0.620 61.704 62.300 0.039 0.000 1.038 83 V CB 1.083 32.923 31.823 0.029 0.000 1.003 83 V HN 0.816 nan 8.190 nan 0.000 0.481 84 N N 2.094 120.847 118.700 0.087 0.000 2.823 84 N HA 0.418 5.158 4.740 -0.000 0.000 0.251 84 N C -1.292 174.348 175.510 0.217 0.000 1.392 84 N CA -0.984 52.126 53.050 0.100 0.000 0.864 84 N CB 2.762 41.294 38.487 0.075 0.000 1.481 84 N HN 0.538 nan 8.380 nan 0.000 0.508 85 R N 1.063 121.692 120.500 0.216 0.000 2.198 85 R HA 0.428 4.768 4.340 -0.000 0.000 0.339 85 R C -0.601 175.879 176.300 0.299 0.000 1.020 85 R CA -0.578 55.793 56.100 0.452 0.000 0.864 85 R CB 0.446 30.793 30.300 0.079 0.000 1.105 85 R HN 0.337 nan 8.270 nan 0.000 0.463 86 I N 3.373 124.080 120.570 0.229 0.000 2.312 86 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 86 I C -0.552 175.590 176.117 0.042 0.000 1.031 86 I CA -0.773 60.570 61.300 0.071 0.000 1.293 86 I CB 1.127 39.123 38.000 -0.006 0.000 1.403 86 I HN 0.501 nan 8.210 nan 0.000 0.484 87 D N 5.960 126.368 120.400 0.013 0.000 2.414 87 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 87 D C -0.071 176.113 176.300 -0.193 0.000 1.070 87 D CA -0.623 53.350 54.000 -0.044 0.000 0.839 87 D CB 0.506 41.295 40.800 -0.019 0.000 1.079 87 D HN 0.371 nan 8.370 nan 0.000 0.521 88 N N 3.157 121.718 118.700 -0.232 0.000 2.664 88 N HA -0.334 4.406 4.740 -0.000 0.000 0.296 88 N C -0.056 174.926 175.510 -0.881 0.000 1.153 88 N CA 0.800 53.580 53.050 -0.449 0.000 0.765 88 N CB -0.803 37.376 38.487 -0.515 0.000 0.962 88 N HN 0.718 nan 8.380 nan 0.000 0.564 89 Y N -1.550 118.754 120.300 0.007 0.000 4.656 89 Y HA -0.323 4.227 4.550 -0.000 0.000 0.221 89 Y C -0.186 175.723 175.900 0.014 0.000 1.045 89 Y CA 1.303 59.407 58.100 0.008 0.000 1.926 89 Y CB -2.014 36.450 38.460 0.005 0.000 1.618 89 Y HN 0.648 nan 8.280 nan 0.000 0.615 90 E N 0.856 121.023 120.200 -0.055 0.000 2.343 90 E HA 0.557 4.906 4.350 -0.000 0.000 0.260 90 E C -0.810 175.790 176.600 0.000 0.000 0.908 90 E CA -0.778 55.627 56.400 0.008 0.000 0.814 90 E CB 1.428 31.113 29.700 -0.025 0.000 1.302 90 E HN 0.212 nan 8.360 nan 0.000 0.408 91 V N 3.650 123.585 119.914 0.035 0.000 2.924 91 V HA 0.331 4.451 4.120 -0.000 0.000 0.305 91 V C 0.734 176.852 176.094 0.039 0.000 1.073 91 V CA 0.034 62.361 62.300 0.044 0.000 1.098 91 V CB 0.903 32.756 31.823 0.050 0.000 1.000 91 V HN 0.571 nan 8.190 nan 0.000 0.484 92 V N -0.484 119.458 119.914 0.047 0.000 3.121 92 V HA 0.976 5.096 4.120 -0.000 0.000 0.308 92 V C 0.234 176.345 176.094 0.029 0.000 1.492 92 V CA -0.432 61.885 62.300 0.028 0.000 1.034 92 V CB 1.067 32.898 31.823 0.013 0.000 1.066 92 V HN 2.001 nan 8.190 nan 0.000 0.472 93 G N 1.066 109.865 108.800 -0.002 0.000 2.374 93 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.289 93 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.289 93 G C -0.184 174.714 174.900 -0.003 0.000 1.004 93 G CA 0.541 45.627 45.100 -0.023 0.000 1.292 93 G HN 1.325 nan 8.290 nan 0.000 0.502 94 K N 1.192 121.591 120.400 -0.002 0.000 2.021 94 K HA 0.331 4.651 4.320 -0.000 0.000 0.238 94 K C 1.239 177.836 176.600 -0.005 0.000 1.149 94 K CA 0.582 56.871 56.287 0.004 0.000 1.105 94 K CB -0.310 32.190 32.500 0.001 0.000 1.246 94 K HN 0.579 nan 8.250 nan 0.000 0.307 95 S N 3.205 118.905 115.700 -0.000 0.000 2.694 95 S HA 0.253 4.722 4.470 -0.000 0.000 0.211 95 S C 0.372 174.971 174.600 -0.001 0.000 1.328 95 S CA -0.964 57.230 58.200 -0.009 0.000 1.236 95 S CB 0.079 63.267 63.200 -0.021 0.000 1.121 95 S HN 0.421 nan 8.310 nan 0.000 0.517 96 R N 2.308 122.808 120.500 -0.000 0.000 2.861 96 R HA 0.192 4.531 4.340 -0.000 0.000 0.268 96 R C -1.968 174.329 176.300 -0.005 0.000 1.027 96 R CA -1.000 55.101 56.100 0.001 0.000 1.163 96 R CB 0.126 30.425 30.300 -0.001 0.000 1.060 96 R HN 0.315 nan 8.270 nan 0.000 0.483 97 P HA 0.054 nan 4.420 nan 0.000 0.274 97 P C -1.075 176.222 177.300 -0.004 0.000 1.264 97 P CA -0.106 62.991 63.100 -0.006 0.000 0.795 97 P CB 0.597 32.298 31.700 0.001 0.000 1.064 98 S N -1.014 114.685 115.700 -0.002 0.000 2.605 98 S HA 0.122 4.592 4.470 -0.000 0.000 0.324 98 S C -0.596 174.007 174.600 0.005 0.000 0.978 98 S CA -0.728 57.471 58.200 -0.000 0.000 0.864 98 S CB 0.081 63.279 63.200 -0.004 0.000 1.095 98 S HN 0.557 nan 8.310 nan 0.000 0.460 99 L N 6.339 127.567 121.223 0.008 0.000 2.667 99 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 99 L C -1.790 175.091 176.870 0.019 0.000 1.217 99 L CA -0.195 54.654 54.840 0.016 0.000 0.935 99 L CB 0.501 42.566 42.059 0.010 0.000 1.193 99 L HN 0.356 nan 8.230 nan 0.000 0.493 100 P HA 0.231 nan 4.420 nan 0.000 0.297 100 P C -0.785 176.535 177.300 0.034 0.000 1.307 100 P CA -0.253 62.863 63.100 0.028 0.000 0.773 100 P CB 0.837 32.558 31.700 0.034 0.000 1.265 101 E N -1.347 118.871 120.200 0.031 0.000 2.465 101 E HA 0.150 4.500 4.350 -0.000 0.000 0.209 101 E C 0.772 177.398 176.600 0.043 0.000 0.951 101 E CA 0.115 56.536 56.400 0.034 0.000 0.997 101 E CB 0.532 30.245 29.700 0.022 0.000 1.025 101 E HN 0.266 nan 8.360 nan 0.000 0.500 102 R N 0.355 120.881 120.500 0.042 0.000 2.919 102 R HA 0.592 4.932 4.340 -0.000 0.000 0.260 102 R C -1.323 175.014 176.300 0.063 0.000 1.067 102 R CA -0.700 55.426 56.100 0.043 0.000 1.003 102 R CB 1.123 31.435 30.300 0.020 0.000 1.192 102 R HN -0.137 nan 8.270 nan 0.000 0.488 103 I N 1.892 122.502 120.570 0.068 0.000 2.715 103 I HA 0.203 4.372 4.170 -0.000 0.000 0.288 103 I C -1.584 174.562 176.117 0.048 0.000 1.371 103 I CA -0.535 60.817 61.300 0.086 0.000 1.056 103 I CB 2.063 40.151 38.000 0.146 0.000 1.339 103 I HN 0.754 nan 8.210 nan 0.000 0.425 104 D N 4.717 125.138 120.400 0.035 0.000 2.350 104 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 104 D C 0.714 176.994 176.300 -0.035 0.000 0.989 104 D CA -0.594 53.402 54.000 -0.007 0.000 0.921 104 D CB 1.147 41.947 40.800 0.000 0.000 1.297 104 D HN 0.554 nan 8.370 nan 0.000 0.490 105 N N -0.593 118.069 118.700 -0.064 0.000 2.629 105 N HA -0.293 4.446 4.740 -0.000 0.000 0.246 105 N C 1.022 176.455 175.510 -0.128 0.000 1.176 105 N CA 0.955 53.954 53.050 -0.086 0.000 0.809 105 N CB -0.156 38.293 38.487 -0.063 0.000 1.175 105 N HN 0.369 nan 8.380 nan 0.000 0.577 106 V N -3.253 116.572 119.914 -0.148 0.000 2.806 106 V HA 0.278 4.398 4.120 -0.000 0.000 0.239 106 V C 1.240 177.292 176.094 -0.069 0.000 1.113 106 V CA 0.293 62.468 62.300 -0.207 0.000 1.137 106 V CB -0.070 31.488 31.823 -0.441 0.000 0.865 106 V HN 0.066 nan 8.190 nan 0.000 0.482 107 L N 1.296 122.552 121.223 0.055 0.000 2.464 107 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 107 L C -0.326 176.687 176.870 0.239 0.000 1.199 107 L CA -0.106 54.874 54.840 0.234 0.000 0.818 107 L CB 1.430 43.778 42.059 0.481 0.000 1.102 107 L HN 0.109 nan 8.230 nan 0.000 0.473 108 V N 0.961 121.052 119.914 0.296 0.000 2.555 108 V HA 0.160 4.280 4.120 -0.000 0.000 0.302 108 V C -0.200 176.107 176.094 0.354 0.000 1.038 108 V CA -0.786 61.648 62.300 0.223 0.000 0.887 108 V CB 1.800 33.697 31.823 0.123 0.000 0.991 108 V HN 0.847 nan 8.190 nan 0.000 0.434 109 C N 8.494 127.996 119.300 0.336 0.000 2.624 109 C HA 0.263 4.723 4.460 -0.000 0.000 0.397 109 C C -0.091 174.977 174.990 0.130 0.000 1.331 109 C CA -1.031 58.225 59.018 0.397 0.000 1.716 109 C CB 0.208 28.138 27.740 0.317 0.000 2.452 109 C HN 0.831 nan 8.230 nan 0.000 0.586 110 P HA -0.092 nan 4.420 nan 0.000 0.234 110 P C 0.106 177.353 177.300 -0.088 0.000 1.167 110 P CA 0.732 63.673 63.100 -0.266 0.000 0.763 110 P CB -0.181 31.092 31.700 -0.711 0.000 0.835 111 N N 1.333 120.088 118.700 0.091 0.000 2.421 111 N HA -0.004 4.736 4.740 -0.000 0.000 0.260 111 N C 1.151 176.829 175.510 0.281 0.000 1.173 111 N CA 0.184 53.401 53.050 0.279 0.000 0.960 111 N CB 0.049 38.783 38.487 0.413 0.000 1.273 111 N HN -0.056 nan 8.380 nan 0.000 0.497 112 S N 2.766 118.560 115.700 0.157 0.000 2.420 112 S HA -0.215 4.254 4.470 -0.000 0.000 0.237 112 S C 1.458 176.108 174.600 0.084 0.000 1.023 112 S CA 1.116 59.345 58.200 0.050 0.000 0.991 112 S CB -0.237 62.955 63.200 -0.012 0.000 0.792 112 S HN 0.610 nan 8.310 nan 0.000 0.488 113 N N 0.463 119.244 118.700 0.135 0.000 2.373 113 N HA 0.131 4.870 4.740 -0.000 0.000 0.181 113 N C 0.275 175.882 175.510 0.160 0.000 1.082 113 N CA -0.182 52.939 53.050 0.119 0.000 0.885 113 N CB -0.265 38.275 38.487 0.089 0.000 0.977 113 N HN 0.516 nan 8.380 nan 0.000 0.462 114 C N 0.462 119.897 119.300 0.225 0.000 2.634 114 C HA 0.057 4.516 4.460 -0.000 0.000 0.417 114 C C 2.312 177.382 174.990 0.135 0.000 1.334 114 C CA -0.421 58.702 59.018 0.174 0.000 1.829 114 C CB -1.021 26.816 27.740 0.162 0.000 2.665 114 C HN 0.518 nan 8.230 nan 0.000 0.614 115 I N 3.874 124.456 120.570 0.021 0.000 3.111 115 I HA -0.046 4.124 4.170 -0.000 0.000 0.272 115 I C 1.948 177.957 176.117 -0.180 0.000 1.268 115 I CA 1.166 62.431 61.300 -0.058 0.000 1.467 115 I CB 0.097 38.031 38.000 -0.110 0.000 1.087 115 I HN 0.860 nan 8.210 nan 0.000 0.467 116 S N -1.379 114.158 115.700 -0.272 0.000 2.981 116 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 116 S C 0.877 175.248 174.600 -0.381 0.000 0.983 116 S CA 0.280 58.252 58.200 -0.379 0.000 1.051 116 S CB -0.829 62.202 63.200 -0.282 0.000 0.814 116 S HN 0.629 nan 8.310 nan 0.000 0.518 117 H N -0.052 118.970 119.070 -0.080 0.000 2.326 117 H HA 0.478 5.034 4.556 0.000 0.000 0.272 117 H C 2.308 177.602 175.328 -0.057 0.000 0.949 117 H CA 0.549 56.568 56.048 -0.049 0.000 1.175 117 H CB -0.157 29.590 29.762 -0.025 0.000 1.462 117 H HN 0.445 nan 8.280 nan 0.000 0.514 118 A N 1.079 123.939 122.820 0.066 0.000 1.835 118 A HA -0.007 4.312 4.320 -0.000 0.000 0.213 118 A C 0.719 178.283 177.584 -0.032 0.000 1.210 118 A CA 0.540 52.584 52.037 0.011 0.000 0.605 118 A CB -0.075 18.928 19.000 0.004 0.000 0.860 118 A HN 0.211 nan 8.150 nan 0.000 0.447 119 E N 1.249 121.407 120.200 -0.070 0.000 2.413 119 E HA 0.197 4.547 4.350 -0.000 0.000 0.263 119 E C -2.387 174.148 176.600 -0.109 0.000 1.015 119 E CA -1.981 54.362 56.400 -0.096 0.000 0.916 119 E CB -0.170 29.449 29.700 -0.135 0.000 0.947 119 E HN 0.326 nan 8.360 nan 0.000 0.440 120 P HA 0.081 nan 4.420 nan 0.000 0.279 120 P C -0.520 176.731 177.300 -0.082 0.000 1.318 120 P CA -0.128 62.931 63.100 -0.069 0.000 0.819 120 P CB 0.372 32.045 31.700 -0.045 0.000 0.927 121 V N 0.639 120.493 119.914 -0.099 0.000 3.188 121 V HA 0.623 4.743 4.120 -0.000 0.000 0.305 121 V C -0.231 175.857 176.094 -0.011 0.000 1.232 121 V CA -1.214 61.043 62.300 -0.070 0.000 1.043 121 V CB 1.744 33.434 31.823 -0.221 0.000 1.068 121 V HN 0.437 nan 8.190 nan 0.000 0.439 122 S N 1.665 117.403 115.700 0.064 0.000 2.455 122 S HA 0.441 4.911 4.470 -0.000 0.000 0.278 122 S C 0.418 175.052 174.600 0.056 0.000 1.216 122 S CA 0.198 58.420 58.200 0.036 0.000 1.055 122 S CB 0.362 63.576 63.200 0.023 0.000 0.939 122 S HN 1.924 nan 8.310 nan 0.000 0.494 123 S N 2.573 118.247 115.700 -0.044 0.000 2.537 123 S HA 0.276 4.746 4.470 -0.000 0.000 0.286 123 S C 0.052 174.508 174.600 -0.240 0.000 1.299 123 S CA -0.581 57.521 58.200 -0.163 0.000 1.067 123 S CB 0.611 63.674 63.200 -0.229 0.000 0.864 123 S HN 0.797 nan 8.310 nan 0.000 0.494 124 S N 3.805 119.269 115.700 -0.393 0.000 2.652 124 S HA 0.492 4.962 4.470 -0.000 0.000 0.252 124 S C -1.249 173.166 174.600 -0.310 0.000 1.219 124 S CA -0.777 57.230 58.200 -0.320 0.000 1.151 124 S CB -0.343 62.676 63.200 -0.302 0.000 1.080 124 S HN 0.659 nan 8.310 nan 0.000 0.481 125 F N 3.433 123.384 119.950 0.002 0.000 2.388 125 F HA 0.614 5.140 4.527 -0.001 0.000 0.358 125 F C 0.926 176.741 175.800 0.025 0.000 1.122 125 F CA -0.937 57.082 58.000 0.031 0.000 1.056 125 F CB 1.445 40.488 39.000 0.072 0.000 1.155 125 F HN 0.647 nan 8.300 nan 0.000 0.461 126 A N 3.084 126.037 122.820 0.222 0.000 2.386 126 A HA 0.602 4.922 4.320 -0.000 0.000 0.246 126 A C -0.563 177.097 177.584 0.127 0.000 1.089 126 A CA -0.346 51.763 52.037 0.121 0.000 0.790 126 A CB 0.477 19.521 19.000 0.074 0.000 1.042 126 A HN 0.537 nan 8.150 nan 0.000 0.497 127 V N 1.809 121.775 119.914 0.087 0.000 2.525 127 V HA 0.647 4.767 4.120 -0.000 0.000 0.299 127 V C -0.065 176.061 176.094 0.054 0.000 1.034 127 V CA -0.600 61.747 62.300 0.078 0.000 0.863 127 V CB 1.063 32.933 31.823 0.079 0.000 0.999 127 V HN 1.155 nan 8.190 nan 0.000 0.423 128 R N 3.315 123.846 120.500 0.051 0.000 2.831 128 R HA 0.920 5.260 4.340 -0.000 0.000 0.266 128 R C -1.160 175.167 176.300 0.045 0.000 1.051 128 R CA -1.250 54.873 56.100 0.038 0.000 0.943 128 R CB 2.352 32.670 30.300 0.029 0.000 1.228 128 R HN 0.586 nan 8.270 nan 0.000 0.467 129 K N -0.181 120.241 120.400 0.037 0.000 2.512 129 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 129 K C -0.411 176.210 176.600 0.035 0.000 0.966 129 K CA -0.962 55.352 56.287 0.045 0.000 0.851 129 K CB 2.419 34.943 32.500 0.040 0.000 1.395 129 K HN 0.677 nan 8.250 nan 0.000 0.440 130 R N 2.010 122.535 120.500 0.042 0.000 1.950 130 R HA 0.476 4.816 4.340 -0.000 0.000 0.200 130 R C 0.061 176.378 176.300 0.029 0.000 1.476 130 R CA 1.338 57.456 56.100 0.031 0.000 1.145 130 R CB -0.028 30.289 30.300 0.029 0.000 0.942 130 R HN 0.684 nan 8.270 nan 0.000 0.484 131 A N -0.576 122.266 122.820 0.037 0.000 2.360 131 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 131 A C -0.416 177.193 177.584 0.041 0.000 2.743 131 A CA 0.174 52.230 52.037 0.032 0.000 1.679 131 A CB -1.160 17.853 19.000 0.021 0.000 0.422 131 A HN 0.744 nan 8.150 nan 0.000 0.653 132 N N -0.675 118.064 118.700 0.065 0.000 2.316 132 N HA 0.016 4.755 4.740 -0.000 0.000 0.330 132 N C -0.721 174.871 175.510 0.135 0.000 0.973 132 N CA 0.392 53.489 53.050 0.080 0.000 0.895 132 N CB 0.087 38.597 38.487 0.039 0.000 2.211 132 N HN 0.278 nan 8.380 nan 0.000 0.955 133 D N 1.210 121.687 120.400 0.127 0.000 2.879 133 D HA 0.318 4.957 4.640 -0.000 0.000 0.236 133 D C -0.865 175.561 176.300 0.211 0.000 1.171 133 D CA -0.470 53.616 54.000 0.144 0.000 0.868 133 D CB 2.124 42.919 40.800 -0.008 0.000 1.598 133 D HN 0.204 nan 8.370 nan 0.000 0.497 134 I N 1.267 122.089 120.570 0.420 0.000 2.282 134 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 134 I C 0.758 176.978 176.117 0.170 0.000 1.090 134 I CA -0.733 60.703 61.300 0.227 0.000 1.231 134 I CB 1.114 39.193 38.000 0.131 0.000 1.434 134 I HN 0.451 nan 8.210 nan 0.000 0.487 135 A N 8.222 131.098 122.820 0.094 0.000 2.496 135 A HA 0.311 4.631 4.320 -0.000 0.000 0.278 135 A C 0.086 177.701 177.584 0.051 0.000 1.137 135 A CA 0.086 52.156 52.037 0.056 0.000 0.805 135 A CB -0.410 18.607 19.000 0.028 0.000 1.077 135 A HN 0.736 nan 8.150 nan 0.000 0.513 136 L N 4.154 125.397 121.223 0.034 0.000 2.272 136 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 136 L C 0.653 177.547 176.870 0.039 0.000 1.045 136 L CA -0.585 54.265 54.840 0.018 0.000 0.842 136 L CB 0.614 42.600 42.059 -0.120 0.000 1.224 136 L HN 0.535 nan 8.230 nan 0.000 0.430 137 K N 2.806 123.270 120.400 0.106 0.000 2.312 137 K HA 0.128 4.447 4.320 -0.000 0.000 0.287 137 K C -0.434 176.331 176.600 0.275 0.000 1.062 137 K CA -0.236 56.123 56.287 0.119 0.000 0.934 137 K CB 1.116 33.652 32.500 0.061 0.000 1.027 137 K HN 0.641 nan 8.250 nan 0.000 0.478 138 C N 4.963 124.465 119.300 0.337 0.000 2.653 138 C HA 0.117 4.576 4.460 -0.000 0.000 0.421 138 C C 1.895 176.939 174.990 0.090 0.000 1.334 138 C CA -0.177 59.072 59.018 0.385 0.000 1.885 138 C CB -0.158 27.853 27.740 0.452 0.000 2.645 138 C HN 0.968 nan 8.230 nan 0.000 0.601 139 K N 2.531 122.866 120.400 -0.110 0.000 2.366 139 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 139 K C 0.507 176.855 176.600 -0.421 0.000 1.044 139 K CA 1.666 57.740 56.287 -0.354 0.000 0.973 139 K CB 0.052 32.155 32.500 -0.661 0.000 0.767 139 K HN 0.899 nan 8.250 nan 0.000 0.475 140 Y N -0.895 119.404 120.300 -0.000 0.000 2.472 140 Y HA -0.017 4.533 4.550 0.001 0.000 0.288 140 Y C 2.354 178.274 175.900 0.034 0.000 1.154 140 Y CA 0.241 58.342 58.100 0.002 0.000 1.238 140 Y CB -0.232 38.210 38.460 -0.030 0.000 1.287 140 Y HN 0.235 nan 8.280 nan 0.000 0.524 141 C N -0.292 119.146 119.300 0.231 0.000 2.791 141 C HA 0.310 4.769 4.460 -0.000 0.000 0.270 141 C C 0.734 175.792 174.990 0.113 0.000 1.257 141 C CA -0.362 58.757 59.018 0.168 0.000 1.699 141 C CB -1.282 26.577 27.740 0.199 0.000 1.904 141 C HN 0.608 nan 8.230 nan 0.000 0.603 142 E N 0.428 120.688 120.200 0.100 0.000 2.660 142 E HA -0.182 4.167 4.350 -0.000 0.000 0.260 142 E C -0.613 175.988 176.600 0.002 0.000 1.122 142 E CA 0.647 57.075 56.400 0.047 0.000 0.755 142 E CB -0.712 29.002 29.700 0.023 0.000 1.345 142 E HN 0.673 nan 8.360 nan 0.000 0.421 143 K N 1.480 121.879 120.400 -0.001 0.000 2.183 143 K HA 0.255 4.575 4.320 -0.000 0.000 0.274 143 K C 0.296 176.638 176.600 -0.430 0.000 1.009 143 K CA -0.276 55.870 56.287 -0.235 0.000 0.888 143 K CB 0.922 33.246 32.500 -0.293 0.000 1.078 143 K HN 0.055 nan 8.250 nan 0.000 0.459 144 E N 3.030 122.950 120.200 -0.467 0.000 2.316 144 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 144 E C -0.363 175.869 176.600 -0.614 0.000 1.029 144 E CA 0.162 56.342 56.400 -0.366 0.000 0.871 144 E CB 0.537 30.116 29.700 -0.203 0.000 1.022 144 E HN 0.334 nan 8.360 nan 0.000 0.418 145 F N -0.334 119.572 119.950 -0.073 0.000 2.824 145 F HA 0.296 4.823 4.527 -0.001 0.000 0.330 145 F C 0.531 176.267 175.800 -0.107 0.000 1.175 145 F CA -0.871 57.067 58.000 -0.104 0.000 0.974 145 F CB 1.484 40.382 39.000 -0.169 0.000 1.430 145 F HN 0.364 nan 8.300 nan 0.000 0.507 146 S N -1.256 114.510 115.700 0.110 0.000 2.671 146 S HA 0.269 4.739 4.470 -0.000 0.000 0.299 146 S C 0.473 175.041 174.600 -0.054 0.000 1.116 146 S CA -0.488 57.714 58.200 0.003 0.000 0.912 146 S CB 1.202 64.356 63.200 -0.076 0.000 1.130 146 S HN 0.854 nan 8.310 nan 0.000 0.501 147 H N 1.276 120.333 119.070 -0.021 0.000 2.457 147 H HA 0.003 4.559 4.556 -0.000 0.000 0.294 147 H C 0.351 175.650 175.328 -0.049 0.000 1.064 147 H CA 1.634 57.661 56.048 -0.035 0.000 1.330 147 H CB -0.863 28.893 29.762 -0.009 0.000 1.395 147 H HN 0.649 nan 8.280 nan 0.000 0.541 148 N N 0.841 119.176 118.700 -0.608 0.000 2.551 148 N HA 0.028 4.768 4.740 -0.000 0.000 0.199 148 N C 0.839 176.238 175.510 -0.186 0.000 1.277 148 N CA 0.547 53.376 53.050 -0.369 0.000 0.870 148 N CB 0.512 38.763 38.487 -0.394 0.000 1.028 148 N HN 0.261 nan 8.380 nan 0.000 0.452 149 V N -2.155 117.664 119.914 -0.159 0.000 3.668 149 V HA 0.030 4.149 4.120 -0.000 0.000 0.199 149 V C 1.949 177.947 176.094 -0.160 0.000 1.241 149 V CA -0.053 62.159 62.300 -0.146 0.000 1.308 149 V CB -0.555 31.175 31.823 -0.154 0.000 1.411 149 V HN -0.075 nan 8.190 nan 0.000 0.535 150 V N 0.932 120.725 119.914 -0.200 0.000 2.527 150 V HA -0.209 3.911 4.120 -0.000 0.000 0.255 150 V C 1.551 177.613 176.094 -0.054 0.000 1.081 150 V CA 1.690 63.877 62.300 -0.189 0.000 1.092 150 V CB -0.701 30.952 31.823 -0.284 0.000 0.673 150 V HN 0.413 nan 8.190 nan 0.000 0.470 151 L N 0.567 121.766 121.223 -0.039 0.000 2.648 151 L HA 0.570 4.910 4.340 -0.000 0.000 0.238 151 L C 0.181 177.029 176.870 -0.037 0.000 1.316 151 L CA 0.145 54.973 54.840 -0.020 0.000 1.241 151 L CB -0.344 41.679 42.059 -0.060 0.000 1.499 151 L HN 0.402 nan 8.230 nan 0.000 0.411 152 A N 1.349 124.151 122.820 -0.029 0.000 2.483 152 A HA 0.625 4.945 4.320 -0.000 0.000 0.306 152 A C -1.592 175.980 177.584 -0.020 0.000 1.137 152 A CA -0.662 51.358 52.037 -0.030 0.000 0.626 152 A CB 1.482 20.454 19.000 -0.047 0.000 1.352 152 A HN 0.347 nan 8.150 nan 0.000 0.508 153 N N 0.000 118.688 118.700 -0.021 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 153 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667