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 2w7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MXITYPLPXX XXEQLPLLTN CQLEDEAILE NHLYQQIDLP NQEVRNLVFR DATA SEQUENCE DAVFDHLSLA NGQFASFDCS NVRFEACDFS NVEWLSGSFH RVTFLRCNLT DATA SEQUENCE GTNFADSYLX DCLFEDCXAD YASFRFANFN LVHFNQTRLV ESEFFEVTWX DATA SEQUENCE XLLLEACDLT ESNWLNTSLX GLDFSQNTFE RLTFSPNYLS GLXVTPEQAI DATA SEQUENCE YLASALGLVI T 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 4 T N -1.604 112.918 114.554 -0.053 0.000 2.942 4 T HA 0.641 4.991 4.350 -0.001 0.000 0.289 4 T C -0.478 174.219 174.700 -0.005 0.000 1.044 4 T CA -0.428 61.594 62.100 -0.131 0.000 1.023 4 T CB 1.690 70.508 68.868 -0.083 0.000 1.123 4 T HN 0.082 nan 8.240 nan 0.000 0.512 5 Y N 2.215 122.522 120.300 0.012 0.000 2.597 5 Y HA 0.326 4.876 4.550 -0.000 0.000 0.336 5 Y C -1.459 174.442 175.900 0.002 0.000 1.216 5 Y CA -2.168 55.936 58.100 0.006 0.000 1.463 5 Y CB -0.464 37.998 38.460 0.004 0.000 1.303 5 Y HN 0.521 nan 8.280 nan 0.000 0.576 6 P HA 0.165 nan 4.420 nan 0.000 0.274 6 P C -0.455 176.879 177.300 0.058 0.000 1.246 6 P CA -0.445 62.704 63.100 0.081 0.000 0.795 6 P CB 1.057 32.788 31.700 0.052 0.000 1.006 7 L N 1.968 123.207 121.223 0.025 0.000 2.483 7 L HA 0.141 4.481 4.340 -0.001 0.000 0.276 7 L C -1.281 175.585 176.870 -0.006 0.000 1.213 7 L CA -1.413 53.429 54.840 0.003 0.000 0.843 7 L CB -0.819 41.228 42.059 -0.020 0.000 1.107 7 L HN 0.378 nan 8.230 nan 0.000 0.487 14 Q N 0.688 120.447 119.800 -0.068 0.000 2.124 14 Q HA 0.065 4.405 4.340 -0.001 0.000 0.202 14 Q C 0.171 176.109 176.000 -0.102 0.000 0.977 14 Q CA 1.229 56.987 55.803 -0.075 0.000 0.850 14 Q CB 0.409 29.108 28.738 -0.065 0.000 0.901 14 Q HN 0.210 nan 8.270 nan 0.000 0.429 15 L N 1.504 122.653 121.223 -0.123 0.000 2.362 15 L HA 0.514 4.853 4.340 -0.001 0.000 0.271 15 L C -2.211 174.543 176.870 -0.193 0.000 1.002 15 L CA -2.553 52.180 54.840 -0.178 0.000 0.818 15 L CB 1.775 43.716 42.059 -0.196 0.000 1.298 15 L HN 0.060 nan 8.230 nan 0.000 0.420 16 P HA 0.089 nan 4.420 nan 0.000 0.271 16 P C -0.854 176.356 177.300 -0.149 0.000 1.216 16 P CA -0.408 62.570 63.100 -0.203 0.000 0.771 16 P CB 1.218 32.758 31.700 -0.266 0.000 0.864 17 L N 4.178 125.347 121.223 -0.091 0.000 2.326 17 L HA 0.386 4.726 4.340 -0.001 0.000 0.278 17 L C -0.812 176.006 176.870 -0.087 0.000 1.092 17 L CA -0.163 54.616 54.840 -0.102 0.000 0.810 17 L CB 0.245 42.261 42.059 -0.072 0.000 1.153 17 L HN 0.258 nan 8.230 nan 0.000 0.439 18 L N 4.276 125.390 121.223 -0.182 0.000 2.385 18 L HA 0.465 4.805 4.340 -0.001 0.000 0.273 18 L C 0.455 177.305 176.870 -0.033 0.000 0.990 18 L CA -0.280 54.480 54.840 -0.134 0.000 0.821 18 L CB 2.084 43.994 42.059 -0.249 0.000 1.279 18 L HN 0.778 nan 8.230 nan 0.000 0.412 19 T N -2.064 112.498 114.554 0.013 0.000 3.085 19 T HA 0.246 4.595 4.350 -0.001 0.000 0.264 19 T C -0.004 174.739 174.700 0.071 0.000 1.019 19 T CA -0.334 61.794 62.100 0.048 0.000 0.910 19 T CB -0.454 68.430 68.868 0.026 0.000 1.059 19 T HN 0.689 nan 8.240 nan 0.000 0.542 20 N N 0.288 119.035 118.700 0.078 0.000 2.591 20 N HA 0.674 5.413 4.740 -0.001 0.000 0.263 20 N C -0.931 174.643 175.510 0.107 0.000 1.308 20 N CA -0.568 52.535 53.050 0.088 0.000 0.837 20 N CB 1.698 40.220 38.487 0.060 0.000 1.548 20 N HN 0.438 nan 8.380 nan 0.000 0.493 21 C N -1.657 117.708 119.300 0.108 0.000 3.231 21 C HA 0.632 5.092 4.460 -0.001 0.000 0.343 21 C C -1.981 173.065 174.990 0.094 0.000 1.349 21 C CA -0.724 58.357 59.018 0.104 0.000 1.209 21 C CB 0.871 28.692 27.740 0.134 0.000 1.475 21 C HN 0.891 nan 8.230 nan 0.000 0.460 22 Q N 0.720 120.573 119.800 0.087 0.000 2.394 22 Q HA 0.773 5.112 4.340 -0.001 0.000 0.273 22 Q C -1.273 174.791 176.000 0.107 0.000 1.089 22 Q CA -0.637 55.221 55.803 0.091 0.000 0.812 22 Q CB 2.472 31.255 28.738 0.074 0.000 1.353 22 Q HN 0.705 nan 8.270 nan 0.000 0.438 23 L N 1.530 122.830 121.223 0.128 0.000 2.325 23 L HA 0.579 4.918 4.340 -0.001 0.000 0.278 23 L C -0.137 176.813 176.870 0.133 0.000 1.023 23 L CA -0.646 54.288 54.840 0.157 0.000 0.811 23 L CB 1.254 43.442 42.059 0.215 0.000 1.249 23 L HN 0.509 nan 8.230 nan 0.000 0.431 24 E N 0.761 121.038 120.200 0.129 0.000 2.429 24 E HA 0.266 4.616 4.350 -0.001 0.000 0.276 24 E C -1.574 175.092 176.600 0.110 0.000 0.953 24 E CA -0.890 55.572 56.400 0.104 0.000 0.787 24 E CB 1.831 31.579 29.700 0.081 0.000 1.307 24 E HN 0.429 nan 8.360 nan 0.000 0.458 25 D N 1.391 121.846 120.400 0.092 0.000 2.571 25 D HA -0.007 4.632 4.640 -0.001 0.000 0.231 25 D C 0.285 176.632 176.300 0.079 0.000 1.133 25 D CA 1.051 55.103 54.000 0.087 0.000 0.862 25 D CB 0.376 41.214 40.800 0.065 0.000 1.179 25 D HN 0.498 nan 8.370 nan 0.000 0.474 26 E N -1.338 118.909 120.200 0.079 0.000 3.673 26 E HA -0.230 4.120 4.350 -0.001 0.000 0.309 26 E C -0.256 176.389 176.600 0.074 0.000 0.819 26 E CA 1.026 57.464 56.400 0.064 0.000 1.111 26 E CB -1.359 28.370 29.700 0.049 0.000 1.561 26 E HN 0.599 nan 8.360 nan 0.000 0.450 27 A N 0.530 123.409 122.820 0.098 0.000 2.498 27 A HA 0.460 4.780 4.320 -0.001 0.000 0.239 27 A C 0.292 177.953 177.584 0.129 0.000 1.068 27 A CA 0.352 52.457 52.037 0.113 0.000 0.766 27 A CB 0.271 19.353 19.000 0.136 0.000 1.003 27 A HN 0.252 nan 8.150 nan 0.000 0.497 28 I N 2.555 123.197 120.570 0.120 0.000 2.382 28 I HA 0.235 4.405 4.170 -0.001 0.000 0.286 28 I C -1.108 175.100 176.117 0.152 0.000 1.002 28 I CA -0.471 60.909 61.300 0.133 0.000 1.135 28 I CB 1.500 39.557 38.000 0.094 0.000 1.288 28 I HN 0.369 nan 8.210 nan 0.000 0.448 29 L N 7.732 129.068 121.223 0.188 0.000 2.276 29 L HA 0.461 4.801 4.340 -0.001 0.000 0.286 29 L C -0.057 176.937 176.870 0.207 0.000 1.024 29 L CA -0.042 54.855 54.840 0.096 0.000 0.826 29 L CB 0.817 42.694 42.059 -0.302 0.000 1.211 29 L HN 0.634 nan 8.230 nan 0.000 0.422 30 E N 2.116 122.499 120.200 0.305 0.000 2.390 30 E HA 0.477 4.827 4.350 -0.001 0.000 0.277 30 E C -0.710 176.055 176.600 0.275 0.000 0.939 30 E CA -0.919 55.627 56.400 0.243 0.000 0.769 30 E CB 1.195 30.983 29.700 0.146 0.000 1.251 30 E HN 0.343 nan 8.360 nan 0.000 0.450 31 N N 0.353 119.108 118.700 0.093 0.000 2.747 31 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 31 N C -1.392 173.927 175.510 -0.318 0.000 1.107 31 N CA 1.379 54.381 53.050 -0.080 0.000 0.707 31 N CB -1.717 36.714 38.487 -0.094 0.000 1.054 31 N HN 0.641 nan 8.380 nan 0.000 0.555 32 H N -0.891 118.019 119.070 -0.267 0.000 2.946 32 H HA 0.601 5.156 4.556 -0.001 0.000 0.365 32 H C -0.396 174.582 175.328 -0.583 0.000 1.197 32 H CA -0.807 54.922 56.048 -0.532 0.000 1.131 32 H CB 1.090 30.238 29.762 -1.024 0.000 1.849 32 H HN 0.047 nan 8.280 nan 0.000 0.555 33 L N 2.461 123.458 121.223 -0.377 0.000 2.261 33 L HA 0.315 4.655 4.340 -0.001 0.000 0.289 33 L C -1.517 175.102 176.870 -0.418 0.000 1.059 33 L CA -0.200 54.448 54.840 -0.319 0.000 0.816 33 L CB -0.601 41.354 42.059 -0.173 0.000 1.191 33 L HN 0.482 nan 8.230 nan 0.000 0.431 34 Y N 4.370 124.499 120.300 -0.285 0.000 2.335 34 Y HA 0.570 5.120 4.550 -0.001 0.000 0.339 34 Y C 0.209 176.097 175.900 -0.019 0.000 0.987 34 Y CA -0.180 57.813 58.100 -0.178 0.000 1.140 34 Y CB 1.200 39.484 38.460 -0.292 0.000 1.173 34 Y HN 0.588 nan 8.280 nan 0.000 0.486 35 Q N 2.807 122.695 119.800 0.147 0.000 2.305 35 Q HA 0.279 4.619 4.340 -0.001 0.000 0.271 35 Q C -1.147 174.934 176.000 0.136 0.000 1.046 35 Q CA -0.762 55.126 55.803 0.141 0.000 0.798 35 Q CB 1.302 30.081 28.738 0.068 0.000 1.286 35 Q HN 0.641 nan 8.270 nan 0.000 0.435 36 Q N 2.216 122.116 119.800 0.167 0.000 2.459 36 Q HA -0.185 4.155 4.340 -0.001 0.000 0.322 36 Q C -1.215 174.860 176.000 0.126 0.000 1.427 36 Q CA 1.058 56.938 55.803 0.128 0.000 0.861 36 Q CB -1.552 27.214 28.738 0.047 0.000 1.137 36 Q HN 0.602 nan 8.270 nan 0.000 0.394 37 I N 0.642 121.309 120.570 0.162 0.000 2.418 37 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 37 I C 0.108 176.307 176.117 0.135 0.000 1.008 37 I CA -0.677 60.713 61.300 0.150 0.000 1.104 37 I CB 1.770 39.884 38.000 0.191 0.000 1.264 37 I HN -0.096 nan 8.210 nan 0.000 0.438 38 D N 8.032 128.495 120.400 0.105 0.000 2.454 38 D HA 0.402 5.042 4.640 -0.001 0.000 0.225 38 D C -0.669 175.684 176.300 0.089 0.000 1.081 38 D CA -0.070 53.982 54.000 0.087 0.000 0.864 38 D CB 1.012 41.851 40.800 0.065 0.000 1.040 38 D HN 0.398 nan 8.370 nan 0.000 0.517 39 L N 6.316 127.603 121.223 0.105 0.000 2.594 39 L HA 0.305 4.645 4.340 -0.001 0.000 0.245 39 L C -2.230 174.705 176.870 0.109 0.000 1.460 39 L CA -1.417 53.492 54.840 0.114 0.000 0.865 39 L CB 1.616 43.766 42.059 0.152 0.000 1.131 39 L HN 0.160 nan 8.230 nan 0.000 0.506 40 P HA 0.166 nan 4.420 nan 0.000 0.276 40 P C -0.258 177.047 177.300 0.008 0.000 1.261 40 P CA -0.056 63.062 63.100 0.031 0.000 0.800 40 P CB 0.656 32.362 31.700 0.009 0.000 1.066 41 N N -1.967 116.708 118.700 -0.042 0.000 2.725 41 N HA -0.132 4.608 4.740 -0.001 0.000 0.249 41 N C -0.243 175.218 175.510 -0.082 0.000 1.103 41 N CA 0.911 53.914 53.050 -0.079 0.000 0.707 41 N CB -1.163 37.291 38.487 -0.054 0.000 1.043 41 N HN 0.554 nan 8.380 nan 0.000 0.553 42 Q N 0.765 120.517 119.800 -0.081 0.000 2.259 42 Q HA 0.360 4.700 4.340 -0.001 0.000 0.246 42 Q C 0.330 176.174 176.000 -0.261 0.000 0.920 42 Q CA 0.066 55.831 55.803 -0.063 0.000 0.895 42 Q CB 1.617 30.435 28.738 0.134 0.000 1.220 42 Q HN 0.325 nan 8.270 nan 0.000 0.439 43 E N 1.323 121.427 120.200 -0.160 0.000 2.279 43 E HA 0.457 4.806 4.350 -0.001 0.000 0.252 43 E C -1.669 174.904 176.600 -0.046 0.000 0.894 43 E CA -0.368 55.907 56.400 -0.208 0.000 0.785 43 E CB 1.108 30.716 29.700 -0.153 0.000 1.237 43 E HN 0.271 nan 8.360 nan 0.000 0.418 44 V N 4.627 124.564 119.914 0.038 0.000 2.686 44 V HA 0.478 4.598 4.120 -0.001 0.000 0.306 44 V C -0.298 175.928 176.094 0.220 0.000 1.065 44 V CA -0.881 61.534 62.300 0.191 0.000 0.894 44 V CB 2.021 34.043 31.823 0.333 0.000 1.004 44 V HN 0.632 nan 8.190 nan 0.000 0.424 45 R N 3.323 123.909 120.500 0.144 0.000 2.428 45 R HA 0.479 4.818 4.340 -0.001 0.000 0.294 45 R C 0.153 176.526 176.300 0.121 0.000 1.000 45 R CA -0.644 55.530 56.100 0.125 0.000 0.960 45 R CB 0.572 30.917 30.300 0.074 0.000 1.076 45 R HN 0.802 nan 8.270 nan 0.000 0.475 46 N N 0.764 119.531 118.700 0.112 0.000 2.721 46 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 46 N C -0.594 174.950 175.510 0.056 0.000 1.072 46 N CA 0.536 53.625 53.050 0.065 0.000 0.710 46 N CB -0.985 37.528 38.487 0.043 0.000 0.993 46 N HN 0.349 nan 8.380 nan 0.000 0.547 47 L N 0.480 121.762 121.223 0.099 0.000 2.456 47 L HA 0.230 4.569 4.340 -0.001 0.000 0.272 47 L C 0.045 176.849 176.870 -0.110 0.000 1.189 47 L CA 0.088 54.967 54.840 0.065 0.000 0.846 47 L CB 1.171 43.295 42.059 0.109 0.000 1.111 47 L HN 0.014 nan 8.230 nan 0.000 0.475 48 V N 5.665 125.551 119.914 -0.046 0.000 2.531 48 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 48 V C -0.789 175.405 176.094 0.167 0.000 1.034 48 V CA -0.573 61.655 62.300 -0.119 0.000 0.865 48 V CB 1.441 33.236 31.823 -0.046 0.000 0.995 48 V HN 0.430 nan 8.190 nan 0.000 0.424 49 F N 5.193 124.982 119.950 -0.269 0.000 2.449 49 F HA 0.791 5.318 4.527 -0.001 0.000 0.342 49 F C 0.386 176.143 175.800 -0.072 0.000 1.127 49 F CA -1.228 56.737 58.000 -0.060 0.000 0.975 49 F CB 1.813 40.760 39.000 -0.090 0.000 1.146 49 F HN 0.565 nan 8.300 nan 0.000 0.444 50 R N 1.243 121.860 120.500 0.196 0.000 2.643 50 R HA 0.440 4.780 4.340 -0.001 0.000 0.269 50 R C -1.456 174.885 176.300 0.069 0.000 1.037 50 R CA -0.825 55.321 56.100 0.076 0.000 0.894 50 R CB 1.712 32.023 30.300 0.018 0.000 1.238 50 R HN 0.478 nan 8.270 nan 0.000 0.459 51 D N 0.044 120.455 120.400 0.020 0.000 2.697 51 D HA -0.201 4.438 4.640 -0.001 0.000 0.238 51 D C -0.775 175.517 176.300 -0.014 0.000 1.152 51 D CA 1.766 55.763 54.000 -0.005 0.000 0.666 51 D CB -1.005 39.792 40.800 -0.005 0.000 1.037 51 D HN 0.838 nan 8.370 nan 0.000 0.423 52 A N -1.120 121.685 122.820 -0.025 0.000 2.599 52 A HA 0.751 5.071 4.320 -0.001 0.000 0.290 52 A C -0.917 176.575 177.584 -0.153 0.000 1.101 52 A CA -0.623 51.357 52.037 -0.096 0.000 0.674 52 A CB 2.032 20.988 19.000 -0.073 0.000 1.277 52 A HN 0.128 nan 8.150 nan 0.000 0.419 53 V N 0.293 120.047 119.914 -0.265 0.000 2.656 53 V HA 0.668 4.788 4.120 -0.001 0.000 0.307 53 V C -1.512 174.406 176.094 -0.293 0.000 1.051 53 V CA -0.294 61.906 62.300 -0.167 0.000 0.893 53 V CB 1.416 33.184 31.823 -0.091 0.000 0.999 53 V HN 0.667 nan 8.190 nan 0.000 0.426 54 F N 2.325 122.352 119.950 0.129 0.000 2.460 54 F HA 0.563 5.089 4.527 -0.001 0.000 0.341 54 F C -0.199 175.747 175.800 0.244 0.000 1.130 54 F CA -0.698 57.456 58.000 0.257 0.000 0.962 54 F CB 1.677 40.927 39.000 0.417 0.000 1.171 54 F HN 0.438 nan 8.300 nan 0.000 0.436 55 D N 2.266 122.863 120.400 0.329 0.000 2.481 55 D HA 0.296 4.936 4.640 -0.001 0.000 0.246 55 D C -0.310 176.187 176.300 0.330 0.000 1.109 55 D CA -0.527 53.638 54.000 0.276 0.000 0.845 55 D CB 0.298 41.231 40.800 0.221 0.000 1.160 55 D HN 0.604 nan 8.370 nan 0.000 0.534 56 H N 0.867 120.017 119.070 0.132 0.000 2.756 56 H HA -0.216 4.340 4.556 -0.001 0.000 0.315 56 H C -0.387 175.003 175.328 0.104 0.000 1.210 56 H CA 0.394 56.492 56.048 0.084 0.000 1.150 56 H CB -1.379 28.423 29.762 0.066 0.000 1.463 56 H HN 0.274 nan 8.280 nan 0.000 0.427 57 L N 0.425 121.762 121.223 0.190 0.000 2.305 57 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 57 L C 0.285 177.165 176.870 0.017 0.000 1.085 57 L CA 0.128 55.080 54.840 0.186 0.000 0.813 57 L CB 1.545 43.805 42.059 0.336 0.000 1.157 57 L HN 0.243 nan 8.230 nan 0.000 0.436 58 S N 5.063 120.793 115.700 0.051 0.000 2.437 58 S HA 0.555 5.025 4.470 -0.001 0.000 0.305 58 S C 0.139 174.792 174.600 0.088 0.000 1.109 58 S CA -0.658 57.539 58.200 -0.004 0.000 1.099 58 S CB 0.541 63.746 63.200 0.008 0.000 1.004 58 S HN 0.728 nan 8.310 nan 0.000 0.475 59 L N 3.792 125.089 121.223 0.123 0.000 3.168 59 L HA 0.432 4.771 4.340 -0.001 0.000 0.277 59 L C 0.953 177.883 176.870 0.100 0.000 1.245 59 L CA -0.556 54.410 54.840 0.210 0.000 1.035 59 L CB -0.059 42.201 42.059 0.334 0.000 1.399 59 L HN 0.766 nan 8.230 nan 0.000 0.580 60 A N 0.863 123.697 122.820 0.024 0.000 2.598 60 A HA -0.041 4.279 4.320 -0.001 0.000 0.239 60 A C 1.025 178.565 177.584 -0.073 0.000 1.032 60 A CA 0.532 52.547 52.037 -0.036 0.000 0.760 60 A CB -0.187 18.791 19.000 -0.036 0.000 0.946 60 A HN 0.714 nan 8.150 nan 0.000 0.512 61 N N -0.314 118.309 118.700 -0.129 0.000 2.800 61 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 61 N C 0.507 175.864 175.510 -0.255 0.000 1.078 61 N CA 1.509 54.456 53.050 -0.173 0.000 0.804 61 N CB -1.900 36.510 38.487 -0.127 0.000 1.135 61 N HN 1.278 nan 8.380 nan 0.000 0.565 62 G N -0.071 108.545 108.800 -0.307 0.000 2.544 62 G HA2 0.356 4.316 3.960 -0.001 0.000 0.242 62 G HA3 0.356 4.316 3.960 -0.001 0.000 0.242 62 G C -0.152 174.193 174.900 -0.924 0.000 1.247 62 G CA -0.162 44.557 45.100 -0.635 0.000 0.840 62 G HN 0.235 nan 8.290 nan 0.000 0.578 63 Q N 0.124 119.213 119.800 -1.185 0.000 2.320 63 Q HA 0.386 4.726 4.340 -0.001 0.000 0.268 63 Q C -1.514 173.927 176.000 -0.931 0.000 1.023 63 Q CA -0.223 55.079 55.803 -0.836 0.000 0.744 63 Q CB 2.017 30.489 28.738 -0.442 0.000 1.246 63 Q HN 0.513 nan 8.270 nan 0.000 0.462 64 F N 1.243 121.111 119.950 -0.137 0.000 2.434 64 F HA 0.546 5.073 4.527 -0.001 0.000 0.355 64 F C 0.301 176.143 175.800 0.070 0.000 1.115 64 F CA -1.049 56.936 58.000 -0.026 0.000 1.010 64 F CB 1.360 40.327 39.000 -0.054 0.000 1.234 64 F HN 0.479 nan 8.300 nan 0.000 0.439 65 A N 1.953 124.885 122.820 0.186 0.000 2.409 65 A HA 0.466 4.786 4.320 -0.001 0.000 0.262 65 A C 0.893 178.579 177.584 0.171 0.000 1.113 65 A CA -0.228 51.893 52.037 0.140 0.000 0.790 65 A CB -0.008 19.038 19.000 0.078 0.000 1.046 65 A HN 0.904 nan 8.150 nan 0.000 0.496 66 S N 0.311 116.101 115.700 0.150 0.000 3.550 66 S HA -0.182 4.287 4.470 -0.001 0.000 0.372 66 S C -0.121 174.538 174.600 0.097 0.000 0.966 66 S CA 0.824 59.089 58.200 0.108 0.000 1.229 66 S CB -1.718 61.520 63.200 0.063 0.000 0.917 66 S HN 0.996 nan 8.310 nan 0.000 0.496 67 F N 2.325 122.238 119.950 -0.060 0.000 2.518 67 F HA 0.397 4.923 4.527 -0.001 0.000 0.359 67 F C 0.542 176.104 175.800 -0.397 0.000 1.118 67 F CA -0.472 57.379 58.000 -0.249 0.000 1.287 67 F CB 0.568 39.377 39.000 -0.319 0.000 1.132 67 F HN 0.237 nan 8.300 nan 0.000 0.587 68 D N 5.299 125.082 120.400 -1.029 0.000 2.696 68 D HA 0.255 4.895 4.640 -0.001 0.000 0.251 68 D C -1.670 173.990 176.300 -1.067 0.000 1.188 68 D CA -0.138 53.375 54.000 -0.813 0.000 0.876 68 D CB 1.657 42.223 40.800 -0.390 0.000 1.334 68 D HN 0.661 nan 8.370 nan 0.000 0.540 69 C N 3.600 122.352 119.300 -0.912 0.000 2.446 69 C HA 0.775 5.234 4.460 -0.001 0.000 0.329 69 C C -0.981 173.863 174.990 -0.243 0.000 1.166 69 C CA -0.227 58.404 59.018 -0.644 0.000 1.341 69 C CB -0.052 27.251 27.740 -0.728 0.000 1.970 69 C HN 0.602 nan 8.230 nan 0.000 0.452 70 S N 4.980 120.602 115.700 -0.129 0.000 2.546 70 S HA 0.568 5.038 4.470 -0.001 0.000 0.272 70 S C -0.686 173.892 174.600 -0.037 0.000 1.140 70 S CA -0.501 57.674 58.200 -0.042 0.000 0.920 70 S CB 1.104 64.270 63.200 -0.056 0.000 1.083 70 S HN 0.948 nan 8.310 nan 0.000 0.476 71 N N 0.177 118.862 118.700 -0.026 0.000 2.708 71 N HA -0.109 4.630 4.740 -0.001 0.000 0.255 71 N C -1.087 174.382 175.510 -0.068 0.000 1.046 71 N CA 0.787 53.816 53.050 -0.036 0.000 0.715 71 N CB -1.092 37.384 38.487 -0.018 0.000 0.895 71 N HN 0.660 nan 8.380 nan 0.000 0.545 72 V N 0.870 120.703 119.914 -0.136 0.000 2.789 72 V HA 0.438 4.557 4.120 -0.001 0.000 0.311 72 V C 0.339 176.239 176.094 -0.324 0.000 1.073 72 V CA -0.778 61.388 62.300 -0.223 0.000 0.921 72 V CB 2.652 34.263 31.823 -0.353 0.000 1.009 72 V HN 0.141 nan 8.190 nan 0.000 0.426 73 R N 3.392 123.743 120.500 -0.247 0.000 2.295 73 R HA 0.585 4.925 4.340 -0.001 0.000 0.324 73 R C -1.494 174.726 176.300 -0.133 0.000 0.968 73 R CA -0.245 55.745 56.100 -0.184 0.000 0.837 73 R CB 1.535 31.799 30.300 -0.059 0.000 1.133 73 R HN 0.553 nan 8.270 nan 0.000 0.450 74 F N 1.572 121.549 119.950 0.045 0.000 2.388 74 F HA 0.256 4.783 4.527 -0.001 0.000 0.358 74 F C 0.524 176.406 175.800 0.136 0.000 1.122 74 F CA -0.571 57.533 58.000 0.173 0.000 1.056 74 F CB 1.656 40.778 39.000 0.202 0.000 1.155 74 F HN 0.400 nan 8.300 nan 0.000 0.461 75 E N 2.801 123.187 120.200 0.310 0.000 2.165 75 E HA 0.553 4.903 4.350 -0.001 0.000 0.266 75 E C -0.129 176.494 176.600 0.038 0.000 0.889 75 E CA -0.611 55.886 56.400 0.163 0.000 0.756 75 E CB 1.574 31.350 29.700 0.127 0.000 1.131 75 E HN 0.837 nan 8.360 nan 0.000 0.411 76 A N 2.806 125.600 122.820 -0.043 0.000 2.745 76 A HA -0.213 4.106 4.320 -0.001 0.000 0.296 76 A C -0.211 177.164 177.584 -0.350 0.000 1.500 76 A CA 0.840 52.712 52.037 -0.274 0.000 0.766 76 A CB -2.631 16.010 19.000 -0.598 0.000 1.030 76 A HN 0.566 nan 8.150 nan 0.000 0.489 77 C N 0.266 119.431 119.300 -0.225 0.000 2.364 77 C HA 0.651 5.111 4.460 -0.001 0.000 0.356 77 C C 0.547 175.168 174.990 -0.615 0.000 1.201 77 C CA -0.302 58.450 59.018 -0.444 0.000 2.227 77 C CB 1.358 28.715 27.740 -0.638 0.000 2.387 77 C HN 0.690 nan 8.230 nan 0.000 0.546 78 D N 0.471 120.506 120.400 -0.608 0.000 2.427 78 D HA 0.357 4.996 4.640 -0.001 0.000 0.226 78 D C -0.479 175.525 176.300 -0.494 0.000 1.076 78 D CA -0.333 53.420 54.000 -0.412 0.000 0.849 78 D CB 0.215 40.907 40.800 -0.179 0.000 1.052 78 D HN 0.526 nan 8.370 nan 0.000 0.515 79 F N 1.315 121.226 119.950 -0.065 0.000 2.708 79 F HA 0.095 4.622 4.527 -0.001 0.000 0.300 79 F C 1.249 176.916 175.800 -0.221 0.000 1.118 79 F CA -0.849 57.029 58.000 -0.204 0.000 1.307 79 F CB 0.330 39.183 39.000 -0.245 0.000 0.986 79 F HN 0.170 nan 8.300 nan 0.000 0.522 80 S N -0.048 115.641 115.700 -0.018 0.000 2.546 80 S HA -0.023 4.447 4.470 -0.001 0.000 0.290 80 S C 0.556 175.096 174.600 -0.101 0.000 1.290 80 S CA -0.176 57.998 58.200 -0.043 0.000 1.069 80 S CB -0.049 63.132 63.200 -0.031 0.000 0.846 80 S HN 0.686 nan 8.310 nan 0.000 0.495 81 N N -0.991 117.634 118.700 -0.124 0.000 2.713 81 N HA -0.154 4.585 4.740 -0.001 0.000 0.251 81 N C -0.429 174.930 175.510 -0.253 0.000 1.117 81 N CA 0.746 53.696 53.050 -0.168 0.000 0.770 81 N CB -1.649 36.756 38.487 -0.138 0.000 1.137 81 N HN 0.492 nan 8.380 nan 0.000 0.566 82 V N 0.899 120.606 119.914 -0.344 0.000 2.715 82 V HA 0.039 4.158 4.120 -0.001 0.000 0.299 82 V C 0.802 176.555 176.094 -0.569 0.000 1.054 82 V CA 0.395 62.366 62.300 -0.548 0.000 1.077 82 V CB 1.283 32.572 31.823 -0.890 0.000 0.972 82 V HN 0.122 nan 8.190 nan 0.000 0.484 83 E N 4.333 124.212 120.200 -0.535 0.000 2.092 83 E HA 0.217 4.567 4.350 -0.001 0.000 0.271 83 E C -1.037 175.388 176.600 -0.292 0.000 0.919 83 E CA -0.284 55.896 56.400 -0.366 0.000 0.760 83 E CB 1.006 30.553 29.700 -0.255 0.000 1.106 83 E HN 0.635 nan 8.360 nan 0.000 0.408 84 W N 5.074 126.257 121.300 -0.194 0.000 1.788 84 W HA 0.267 4.927 4.660 -0.001 0.000 0.318 84 W C -0.532 176.013 176.519 0.043 0.000 0.785 84 W CA -0.775 56.525 57.345 -0.076 0.000 2.625 84 W CB 0.003 29.398 29.460 -0.109 0.000 2.210 84 W HN 0.395 nan 8.180 nan 0.000 0.591 85 L N 1.530 122.876 121.223 0.205 0.000 2.453 85 L HA 0.051 4.391 4.340 -0.001 0.000 0.272 85 L C 1.473 178.469 176.870 0.210 0.000 1.182 85 L CA 0.421 55.364 54.840 0.172 0.000 0.858 85 L CB 0.049 42.158 42.059 0.083 0.000 1.120 85 L HN 0.165 nan 8.230 nan 0.000 0.474 86 S N 0.757 116.592 115.700 0.225 0.000 3.587 86 S HA -0.161 4.309 4.470 -0.001 0.000 0.337 86 S C 0.721 175.461 174.600 0.233 0.000 1.119 86 S CA 0.531 58.858 58.200 0.211 0.000 0.976 86 S CB -1.471 61.810 63.200 0.134 0.000 0.922 86 S HN 1.079 nan 8.310 nan 0.000 0.503 87 G N 0.690 109.689 108.800 0.331 0.000 2.634 87 G HA2 0.493 4.452 3.960 -0.001 0.000 0.255 87 G HA3 0.493 4.452 3.960 -0.001 0.000 0.255 87 G C -0.268 174.717 174.900 0.141 0.000 1.205 87 G CA 0.268 45.489 45.100 0.202 0.000 0.884 87 G HN 0.570 nan 8.290 nan 0.000 0.549 88 S N -0.612 114.945 115.700 -0.238 0.000 2.605 88 S HA 0.678 5.147 4.470 -0.001 0.000 0.308 88 S C -1.413 172.947 174.600 -0.400 0.000 1.113 88 S CA -0.705 57.458 58.200 -0.063 0.000 1.049 88 S CB 0.251 63.469 63.200 0.030 0.000 1.001 88 S HN 0.330 nan 8.310 nan 0.000 0.480 89 F N 3.766 123.717 119.950 0.002 0.000 2.507 89 F HA 0.455 4.981 4.527 -0.001 0.000 0.328 89 F C -0.091 175.595 175.800 -0.190 0.000 1.136 89 F CA -0.642 57.336 58.000 -0.038 0.000 0.930 89 F CB 1.698 40.734 39.000 0.061 0.000 1.166 89 F HN 0.560 nan 8.300 nan 0.000 0.436 90 H N 1.681 120.778 119.070 0.045 0.000 2.658 90 H HA 0.569 5.125 4.556 -0.001 0.000 0.337 90 H C -0.604 174.716 175.328 -0.013 0.000 1.009 90 H CA -1.302 54.748 56.048 0.003 0.000 1.231 90 H CB 1.351 31.118 29.762 0.008 0.000 1.508 90 H HN 0.500 nan 8.280 nan 0.000 0.517 91 R N 1.143 121.685 120.500 0.070 0.000 3.152 91 R HA -0.100 4.240 4.340 -0.001 0.000 0.252 91 R C -1.352 174.930 176.300 -0.032 0.000 0.930 91 R CA 0.156 56.267 56.100 0.018 0.000 0.642 91 R CB -1.847 28.476 30.300 0.038 0.000 1.205 91 R HN 0.216 nan 8.270 nan 0.000 0.452 92 V N 0.454 120.330 119.914 -0.063 0.000 2.588 92 V HA 0.482 4.602 4.120 -0.001 0.000 0.304 92 V C 0.603 176.563 176.094 -0.223 0.000 1.042 92 V CA -0.323 61.882 62.300 -0.157 0.000 0.877 92 V CB 2.256 34.047 31.823 -0.052 0.000 0.996 92 V HN 0.432 nan 8.190 nan 0.000 0.425 93 T N 1.155 115.544 114.554 -0.274 0.000 2.824 93 T HA 0.780 5.129 4.350 -0.001 0.000 0.280 93 T C -1.003 173.559 174.700 -0.230 0.000 0.995 93 T CA -0.398 61.583 62.100 -0.199 0.000 1.009 93 T CB 1.053 69.862 68.868 -0.099 0.000 0.955 93 T HN 0.207 nan 8.240 nan 0.000 0.452 94 F N 2.779 122.689 119.950 -0.067 0.000 2.445 94 F HA 0.582 5.109 4.527 -0.001 0.000 0.348 94 F C -0.470 175.400 175.800 0.116 0.000 1.125 94 F CA -1.259 56.834 58.000 0.155 0.000 0.983 94 F CB 1.784 40.871 39.000 0.145 0.000 1.198 94 F HN 0.488 nan 8.300 nan 0.000 0.436 95 L N 4.964 126.359 121.223 0.287 0.000 2.319 95 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 95 L C 0.462 177.435 176.870 0.172 0.000 1.005 95 L CA -0.503 54.446 54.840 0.182 0.000 0.828 95 L CB 0.958 43.086 42.059 0.114 0.000 1.227 95 L HN 0.660 nan 8.230 nan 0.000 0.415 96 R N 2.368 122.958 120.500 0.151 0.000 3.516 96 R HA -0.194 4.146 4.340 -0.001 0.000 0.271 96 R C -0.445 175.915 176.300 0.099 0.000 1.098 96 R CA 0.805 56.970 56.100 0.109 0.000 0.732 96 R CB -2.509 27.831 30.300 0.066 0.000 1.152 96 R HN 0.582 nan 8.270 nan 0.000 0.455 97 C N 0.693 120.105 119.300 0.185 0.000 2.405 97 C HA 0.239 4.699 4.460 -0.001 0.000 0.365 97 C C 1.074 176.144 174.990 0.134 0.000 1.233 97 C CA -0.946 58.169 59.018 0.163 0.000 2.230 97 C CB 1.057 29.036 27.740 0.399 0.000 2.443 97 C HN 0.355 nan 8.230 nan 0.000 0.556 98 N N 2.248 120.969 118.700 0.036 0.000 2.415 98 N HA 0.243 4.983 4.740 -0.001 0.000 0.246 98 N C -0.251 175.321 175.510 0.104 0.000 1.078 98 N CA 0.007 53.085 53.050 0.048 0.000 0.942 98 N CB 0.156 38.636 38.487 -0.011 0.000 1.140 98 N HN 0.638 nan 8.380 nan 0.000 0.501 99 L N 2.353 123.668 121.223 0.154 0.000 3.017 99 L HA 0.217 4.556 4.340 -0.001 0.000 0.255 99 L C 0.239 177.167 176.870 0.097 0.000 1.247 99 L CA -0.230 54.718 54.840 0.179 0.000 1.038 99 L CB 0.049 42.258 42.059 0.250 0.000 1.380 99 L HN 0.328 nan 8.230 nan 0.000 0.548 100 T N 0.878 115.478 114.554 0.077 0.000 2.793 100 T HA 0.223 4.573 4.350 -0.001 0.000 0.289 100 T C 1.313 176.048 174.700 0.059 0.000 0.956 100 T CA 0.932 63.088 62.100 0.093 0.000 1.177 100 T CB 0.801 69.730 68.868 0.102 0.000 0.897 100 T HN 0.653 nan 8.240 nan 0.000 0.533 101 G N 3.751 112.601 108.800 0.085 0.000 2.168 101 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.263 101 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.263 101 G C 0.392 175.236 174.900 -0.093 0.000 0.977 101 G CA 0.252 45.356 45.100 0.006 0.000 0.659 101 G HN 0.794 nan 8.290 nan 0.000 0.533 102 T N 0.942 115.435 114.554 -0.102 0.000 2.902 102 T HA 0.315 4.665 4.350 -0.001 0.000 0.301 102 T C 0.349 174.890 174.700 -0.265 0.000 1.012 102 T CA 0.359 62.322 62.100 -0.228 0.000 1.151 102 T CB 0.981 69.748 68.868 -0.169 0.000 0.946 102 T HN 0.353 nan 8.240 nan 0.000 0.542 103 N N 2.066 120.560 118.700 -0.344 0.000 2.546 103 N HA 0.257 4.997 4.740 -0.001 0.000 0.238 103 N C -0.624 174.761 175.510 -0.208 0.000 0.984 103 N CA -0.832 52.073 53.050 -0.241 0.000 0.935 103 N CB 0.137 38.519 38.487 -0.176 0.000 1.122 103 N HN 0.449 nan 8.380 nan 0.000 0.510 104 F N 1.237 121.055 119.950 -0.221 0.000 2.660 104 F HA 0.381 4.907 4.527 -0.000 0.000 0.302 104 F C 1.509 177.340 175.800 0.051 0.000 1.103 104 F CA -0.497 57.495 58.000 -0.013 0.000 1.340 104 F CB -0.192 38.718 39.000 -0.150 0.000 1.048 104 F HN 0.419 nan 8.300 nan 0.000 0.551 105 A N 0.575 123.470 122.820 0.125 0.000 2.584 105 A HA 0.040 4.359 4.320 -0.001 0.000 0.239 105 A C 1.059 178.767 177.584 0.206 0.000 1.043 105 A CA 0.634 52.747 52.037 0.126 0.000 0.756 105 A CB -0.275 18.780 19.000 0.091 0.000 0.963 105 A HN 0.604 nan 8.150 nan 0.000 0.511 106 D N 0.477 121.021 120.400 0.239 0.000 3.006 106 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 106 D C 0.304 176.771 176.300 0.279 0.000 1.075 106 D CA 1.581 55.719 54.000 0.230 0.000 1.000 106 D CB -1.616 39.267 40.800 0.139 0.000 1.097 106 D HN 0.565 nan 8.370 nan 0.000 0.426 107 S N -0.522 115.403 115.700 0.375 0.000 2.624 107 S HA 0.326 4.796 4.470 -0.001 0.000 0.263 107 S C -0.190 174.717 174.600 0.511 0.000 1.287 107 S CA -0.360 58.135 58.200 0.492 0.000 0.990 107 S CB 1.122 64.755 63.200 0.721 0.000 0.950 107 S HN 0.276 nan 8.310 nan 0.000 0.561 108 Y N 1.409 121.931 120.300 0.369 0.000 2.341 108 Y HA 0.638 5.187 4.550 -0.001 0.000 0.338 108 Y C -1.233 174.875 175.900 0.347 0.000 0.965 108 Y CA -0.976 57.301 58.100 0.294 0.000 1.108 108 Y CB 0.221 38.783 38.460 0.170 0.000 1.180 108 Y HN 0.424 nan 8.280 nan 0.000 0.458 112 C N 0.624 119.840 119.300 -0.140 0.000 2.529 112 C HA 0.869 5.329 4.460 -0.001 0.000 0.329 112 C C -0.472 174.360 174.990 -0.262 0.000 1.194 112 C CA -0.843 58.050 59.018 -0.208 0.000 1.779 112 C CB 1.310 28.889 27.740 -0.269 0.000 2.322 112 C HN 0.555 nan 8.230 nan 0.000 0.500 113 L N 1.744 122.769 121.223 -0.329 0.000 2.410 113 L HA 0.737 5.077 4.340 -0.001 0.000 0.270 113 L C -1.624 174.978 176.870 -0.447 0.000 0.983 113 L CA -0.063 54.605 54.840 -0.286 0.000 0.822 113 L CB 0.896 42.870 42.059 -0.141 0.000 1.285 113 L HN 0.598 nan 8.230 nan 0.000 0.409 114 F N 3.315 123.091 119.950 -0.291 0.000 2.375 114 F HA 0.569 5.096 4.527 -0.001 0.000 0.361 114 F C -0.019 175.722 175.800 -0.098 0.000 1.117 114 F CA -0.487 57.421 58.000 -0.154 0.000 1.037 114 F CB 1.548 40.337 39.000 -0.350 0.000 1.192 114 F HN 0.459 nan 8.300 nan 0.000 0.452 115 E N 2.516 122.788 120.200 0.120 0.000 2.155 115 E HA 0.266 4.615 4.350 -0.001 0.000 0.264 115 E C -0.443 176.223 176.600 0.110 0.000 0.886 115 E CA -0.372 56.061 56.400 0.056 0.000 0.752 115 E CB 0.824 30.527 29.700 0.005 0.000 1.133 115 E HN 0.482 nan 8.360 nan 0.000 0.414 116 D N 2.297 122.754 120.400 0.096 0.000 2.708 116 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 116 D C -0.931 175.443 176.300 0.124 0.000 1.146 116 D CA 0.599 54.655 54.000 0.093 0.000 0.662 116 D CB -1.270 39.571 40.800 0.069 0.000 1.059 116 D HN 0.405 nan 8.370 nan 0.000 0.428 120 D N 0.161 120.529 120.400 -0.055 0.000 2.493 120 D HA 0.315 4.954 4.640 -0.001 0.000 0.240 120 D C 0.716 176.926 176.300 -0.150 0.000 1.142 120 D CA 1.383 55.233 54.000 -0.250 0.000 0.872 120 D CB -0.163 40.417 40.800 -0.365 0.000 1.173 120 D HN 0.488 nan 8.370 nan 0.000 0.467 121 Y N -1.928 118.353 120.300 -0.031 0.000 4.929 121 Y HA -0.320 4.229 4.550 -0.000 0.000 0.253 121 Y C 0.897 176.731 175.900 -0.111 0.000 0.946 121 Y CA 0.308 58.373 58.100 -0.059 0.000 1.905 121 Y CB -1.910 36.520 38.460 -0.050 0.000 1.400 121 Y HN 0.490 nan 8.280 nan 0.000 0.531 122 A N 0.830 123.627 122.820 -0.037 0.000 2.462 122 A HA 0.509 4.828 4.320 -0.001 0.000 0.243 122 A C 0.589 177.961 177.584 -0.354 0.000 1.076 122 A CA 0.670 52.603 52.037 -0.174 0.000 0.773 122 A CB 0.658 19.560 19.000 -0.164 0.000 1.010 122 A HN 0.404 nan 8.150 nan 0.000 0.493 123 S N 0.582 116.000 115.700 -0.471 0.000 2.478 123 S HA 0.667 5.137 4.470 -0.001 0.000 0.312 123 S C -0.605 173.507 174.600 -0.814 0.000 1.094 123 S CA -0.491 57.389 58.200 -0.533 0.000 1.081 123 S CB 0.052 63.068 63.200 -0.308 0.000 1.007 123 S HN 0.491 nan 8.310 nan 0.000 0.475 124 F N 3.275 122.897 119.950 -0.547 0.000 2.735 124 F HA 0.313 4.839 4.527 -0.000 0.000 0.304 124 F C 1.084 176.581 175.800 -0.504 0.000 1.119 124 F CA -0.814 56.927 58.000 -0.433 0.000 1.280 124 F CB 0.336 39.004 39.000 -0.553 0.000 0.994 124 F HN 0.526 nan 8.300 nan 0.000 0.520 125 R N -0.372 119.801 120.500 -0.545 0.000 2.537 125 R HA 0.003 4.343 4.340 -0.001 0.000 0.281 125 R C -0.291 175.802 176.300 -0.345 0.000 0.988 125 R CA 0.087 55.650 56.100 -0.895 0.000 1.077 125 R CB -0.395 29.081 30.300 -1.374 0.000 0.932 125 R HN 0.288 nan 8.270 nan 0.000 0.409 126 F N -1.470 118.325 119.950 -0.258 0.000 2.871 126 F HA -0.301 4.226 4.527 -0.000 0.000 0.326 126 F C 0.815 176.591 175.800 -0.041 0.000 0.675 126 F CA 1.016 58.963 58.000 -0.088 0.000 1.188 126 F CB -1.995 36.986 39.000 -0.033 0.000 1.567 126 F HN 0.896 nan 8.300 nan 0.000 0.325 127 A N 0.318 123.148 122.820 0.017 0.000 2.346 127 A HA 0.510 4.829 4.320 -0.001 0.000 0.252 127 A C 0.548 178.121 177.584 -0.018 0.000 1.089 127 A CA 0.134 52.208 52.037 0.062 0.000 0.797 127 A CB 0.325 19.380 19.000 0.092 0.000 1.047 127 A HN 0.325 nan 8.150 nan 0.000 0.494 128 N N 0.388 119.195 118.700 0.177 0.000 2.442 128 N HA 0.460 5.199 4.740 -0.001 0.000 0.274 128 N C -2.054 173.742 175.510 0.478 0.000 1.002 128 N CA -0.243 52.968 53.050 0.269 0.000 0.910 128 N CB 0.651 39.366 38.487 0.381 0.000 1.244 128 N HN 0.293 nan 8.380 nan 0.000 0.492 129 F N 1.789 121.923 119.950 0.308 0.000 2.443 129 F HA 0.414 4.941 4.527 -0.001 0.000 0.335 129 F C 0.632 176.570 175.800 0.231 0.000 1.104 129 F CA -1.284 56.850 58.000 0.222 0.000 1.013 129 F CB 1.138 40.302 39.000 0.273 0.000 1.136 129 F HN 0.410 nan 8.300 nan 0.000 0.470 130 N N 3.984 122.854 118.700 0.283 0.000 2.648 130 N HA 0.353 5.093 4.740 -0.001 0.000 0.261 130 N C -1.340 174.231 175.510 0.101 0.000 1.138 130 N CA -0.441 52.741 53.050 0.220 0.000 0.804 130 N CB 0.517 39.158 38.487 0.257 0.000 1.237 130 N HN 0.571 nan 8.380 nan 0.000 0.532 131 L N 2.318 123.618 121.223 0.128 0.000 3.133 131 L HA -0.143 4.197 4.340 -0.001 0.000 0.697 131 L C -1.960 174.895 176.870 -0.025 0.000 1.093 131 L CA 0.462 55.334 54.840 0.054 0.000 1.305 131 L CB -0.874 41.203 42.059 0.030 0.000 1.841 131 L HN 0.234 nan 8.230 nan 0.000 0.896 132 V N 4.345 124.231 119.914 -0.048 0.000 2.623 132 V HA 0.453 4.573 4.120 -0.001 0.000 0.304 132 V C -0.174 175.855 176.094 -0.109 0.000 1.054 132 V CA -0.447 61.731 62.300 -0.203 0.000 0.882 132 V CB 2.085 33.584 31.823 -0.539 0.000 1.002 132 V HN 0.650 nan 8.190 nan 0.000 0.424 133 H N 4.145 123.064 119.070 -0.252 0.000 2.505 133 H HA 0.640 5.195 4.556 -0.000 0.000 0.338 133 H C -1.672 173.516 175.328 -0.232 0.000 1.057 133 H CA -0.752 55.216 56.048 -0.134 0.000 1.202 133 H CB 1.226 30.939 29.762 -0.082 0.000 1.466 133 H HN 0.526 nan 8.280 nan 0.000 0.499 134 F N 3.314 123.376 119.950 0.187 0.000 2.444 134 F HA 0.243 4.769 4.527 -0.001 0.000 0.342 134 F C 0.039 175.843 175.800 0.006 0.000 1.121 134 F CA -0.751 57.281 58.000 0.054 0.000 0.997 134 F CB 1.498 40.469 39.000 -0.050 0.000 1.130 134 F HN 0.520 nan 8.300 nan 0.000 0.454 135 N N 1.967 120.698 118.700 0.051 0.000 2.371 135 N HA 0.254 4.993 4.740 -0.001 0.000 0.291 135 N C -1.061 174.477 175.510 0.047 0.000 1.053 135 N CA -0.572 52.476 53.050 -0.003 0.000 0.870 135 N CB 1.226 39.595 38.487 -0.197 0.000 1.503 135 N HN 0.620 nan 8.380 nan 0.000 0.485 136 Q N 0.065 119.898 119.800 0.056 0.000 2.453 136 Q HA -0.177 4.162 4.340 -0.001 0.000 0.294 136 Q C -0.924 175.119 176.000 0.071 0.000 1.295 136 Q CA 0.992 56.825 55.803 0.050 0.000 0.853 136 Q CB -1.817 26.944 28.738 0.038 0.000 1.193 136 Q HN 0.572 nan 8.270 nan 0.000 0.461 137 T N 0.324 114.934 114.554 0.093 0.000 2.792 137 T HA 0.403 4.752 4.350 -0.001 0.000 0.280 137 T C -0.188 174.551 174.700 0.065 0.000 0.990 137 T CA -0.727 61.445 62.100 0.121 0.000 0.960 137 T CB 1.431 70.440 68.868 0.236 0.000 0.939 137 T HN 0.221 nan 8.240 nan 0.000 0.439 138 R N 3.547 124.076 120.500 0.048 0.000 2.316 138 R HA 0.330 4.669 4.340 -0.001 0.000 0.314 138 R C -0.297 175.998 176.300 -0.009 0.000 1.069 138 R CA -0.111 55.992 56.100 0.005 0.000 0.959 138 R CB 0.051 30.350 30.300 -0.001 0.000 0.987 138 R HN 0.600 nan 8.270 nan 0.000 0.446 139 L N 5.467 126.669 121.223 -0.035 0.000 3.255 139 L HA 0.247 4.587 4.340 -0.001 0.000 0.293 139 L C -0.645 176.188 176.870 -0.061 0.000 1.302 139 L CA -0.501 54.323 54.840 -0.028 0.000 0.977 139 L CB 1.420 43.474 42.059 -0.008 0.000 1.390 139 L HN 0.383 nan 8.230 nan 0.000 0.588 140 V N 1.084 120.923 119.914 -0.125 0.000 2.585 140 V HA -0.012 4.108 4.120 -0.001 0.000 0.296 140 V C 1.075 177.007 176.094 -0.269 0.000 1.035 140 V CA 0.270 62.468 62.300 -0.170 0.000 1.084 140 V CB 0.578 32.286 31.823 -0.190 0.000 0.953 140 V HN 0.634 nan 8.190 nan 0.000 0.483 141 E N 1.483 121.589 120.200 -0.157 0.000 2.722 141 E HA -0.198 4.151 4.350 -0.001 0.000 0.265 141 E C 0.580 177.144 176.600 -0.059 0.000 1.081 141 E CA 0.590 56.927 56.400 -0.104 0.000 0.781 141 E CB -1.059 28.556 29.700 -0.142 0.000 1.372 141 E HN 0.922 nan 8.360 nan 0.000 0.423 142 S N 0.119 115.786 115.700 -0.055 0.000 2.614 142 S HA 0.349 4.818 4.470 -0.001 0.000 0.265 142 S C 0.142 174.689 174.600 -0.089 0.000 1.303 142 S CA -0.592 57.566 58.200 -0.071 0.000 1.000 142 S CB 1.473 64.664 63.200 -0.015 0.000 0.935 142 S HN 0.207 nan 8.310 nan 0.000 0.551 143 E N 0.191 120.227 120.200 -0.274 0.000 2.165 143 E HA 0.387 4.736 4.350 -0.001 0.000 0.266 143 E C -1.496 174.679 176.600 -0.708 0.000 0.889 143 E CA -0.233 55.972 56.400 -0.324 0.000 0.756 143 E CB 1.068 30.576 29.700 -0.319 0.000 1.131 143 E HN 0.678 nan 8.360 nan 0.000 0.411 144 F N 2.536 122.120 119.950 -0.610 0.000 2.810 144 F HA 0.219 4.746 4.527 -0.000 0.000 0.353 144 F C -0.295 175.169 175.800 -0.560 0.000 1.227 144 F CA -0.825 56.690 58.000 -0.809 0.000 1.210 144 F CB 0.351 38.289 39.000 -1.770 0.000 1.039 144 F HN 0.378 nan 8.300 nan 0.000 0.509 145 F N -1.019 118.741 119.950 -0.317 0.000 2.384 145 F HA 0.600 5.126 4.527 -0.001 0.000 0.338 145 F C 1.043 176.591 175.800 -0.420 0.000 1.103 145 F CA -1.235 56.589 58.000 -0.293 0.000 1.157 145 F CB 0.787 39.626 39.000 -0.268 0.000 1.167 145 F HN 0.105 nan 8.300 nan 0.000 0.529 146 E N 0.565 120.703 120.200 -0.103 0.000 2.476 146 E HA -0.154 4.196 4.350 -0.001 0.000 0.251 146 E C -1.355 175.169 176.600 -0.127 0.000 1.130 146 E CA 0.347 56.653 56.400 -0.156 0.000 0.736 146 E CB -1.387 28.103 29.700 -0.349 0.000 1.298 146 E HN 0.559 nan 8.360 nan 0.000 0.400 147 V N 0.963 120.835 119.914 -0.070 0.000 2.465 147 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 147 V C 0.756 176.912 176.094 0.103 0.000 1.045 147 V CA 0.181 62.438 62.300 -0.071 0.000 0.938 147 V CB 1.935 33.661 31.823 -0.162 0.000 0.986 147 V HN 0.243 nan 8.190 nan 0.000 0.467 148 T N 6.317 120.912 114.554 0.067 0.000 2.795 148 T HA 0.555 4.904 4.350 -0.001 0.000 0.282 148 T C -0.526 174.289 174.700 0.192 0.000 0.980 148 T CA -0.250 61.906 62.100 0.093 0.000 1.012 148 T CB 0.532 69.448 68.868 0.080 0.000 0.936 148 T HN 0.810 nan 8.240 nan 0.000 0.457 153 L N 5.071 126.273 121.223 -0.035 0.000 2.410 153 L HA 0.803 5.142 4.340 -0.001 0.000 0.270 153 L C -1.852 175.099 176.870 0.135 0.000 0.983 153 L CA -0.656 54.166 54.840 -0.030 0.000 0.822 153 L CB 1.811 43.769 42.059 -0.168 0.000 1.285 153 L HN 0.739 nan 8.230 nan 0.000 0.409 154 L N 4.737 126.015 121.223 0.092 0.000 2.381 154 L HA 0.561 4.900 4.340 -0.001 0.000 0.274 154 L C -0.799 176.130 176.870 0.098 0.000 0.988 154 L CA -0.198 54.715 54.840 0.122 0.000 0.824 154 L CB 2.028 44.054 42.059 -0.055 0.000 1.263 154 L HN 0.582 nan 8.230 nan 0.000 0.410 155 E N 2.412 122.693 120.200 0.135 0.000 2.292 155 E HA 0.709 5.059 4.350 -0.001 0.000 0.272 155 E C -0.158 176.480 176.600 0.064 0.000 0.881 155 E CA -0.916 55.540 56.400 0.093 0.000 0.754 155 E CB 2.054 31.830 29.700 0.126 0.000 1.201 155 E HN 0.709 nan 8.360 nan 0.000 0.425 156 A N 1.005 123.844 122.820 0.031 0.000 2.832 156 A HA -0.200 4.120 4.320 -0.001 0.000 0.280 156 A C -0.122 177.467 177.584 0.009 0.000 1.464 156 A CA 0.830 52.877 52.037 0.017 0.000 0.804 156 A CB -2.523 16.494 19.000 0.027 0.000 1.020 156 A HN 0.635 nan 8.150 nan 0.000 0.563 157 C N 0.316 119.608 119.300 -0.014 0.000 2.376 157 C HA 0.626 5.086 4.460 -0.001 0.000 0.335 157 C C 0.434 175.387 174.990 -0.061 0.000 1.229 157 C CA -0.539 58.459 59.018 -0.034 0.000 1.867 157 C CB 1.370 29.069 27.740 -0.068 0.000 2.319 157 C HN 0.646 nan 8.230 nan 0.000 0.515 158 D N 1.872 122.243 120.400 -0.048 0.000 2.339 158 D HA 0.265 4.904 4.640 -0.001 0.000 0.241 158 D C 0.259 176.522 176.300 -0.061 0.000 1.183 158 D CA -0.020 53.952 54.000 -0.046 0.000 0.859 158 D CB 0.611 41.390 40.800 -0.036 0.000 1.067 158 D HN 0.524 nan 8.370 nan 0.000 0.484 159 L N 2.905 124.092 121.223 -0.060 0.000 2.700 159 L HA 0.135 4.475 4.340 -0.001 0.000 0.234 159 L C 0.770 177.632 176.870 -0.014 0.000 1.156 159 L CA -0.172 54.616 54.840 -0.087 0.000 0.946 159 L CB 0.061 41.941 42.059 -0.298 0.000 1.216 159 L HN 0.234 nan 8.230 nan 0.000 0.493 160 T N 1.270 115.833 114.554 0.015 0.000 2.871 160 T HA -0.031 4.319 4.350 -0.001 0.000 0.296 160 T C 0.855 175.555 174.700 0.000 0.000 0.998 160 T CA 0.494 62.609 62.100 0.024 0.000 1.162 160 T CB 0.192 69.058 68.868 -0.002 0.000 0.947 160 T HN 0.421 nan 8.240 nan 0.000 0.536 161 E N 0.084 120.293 120.200 0.015 0.000 3.370 161 E HA -0.208 4.142 4.350 -0.001 0.000 0.291 161 E C 0.349 176.982 176.600 0.056 0.000 0.916 161 E CA 0.566 56.986 56.400 0.034 0.000 0.981 161 E CB -1.510 28.204 29.700 0.022 0.000 1.498 161 E HN 0.834 nan 8.360 nan 0.000 0.452 162 S N 0.543 116.289 115.700 0.076 0.000 2.584 162 S HA 0.218 4.688 4.470 -0.001 0.000 0.270 162 S C 0.132 174.847 174.600 0.192 0.000 1.346 162 S CA -0.650 57.625 58.200 0.125 0.000 1.018 162 S CB 1.441 64.768 63.200 0.211 0.000 0.899 162 S HN 0.271 nan 8.310 nan 0.000 0.542 163 N N 0.879 119.639 118.700 0.100 0.000 2.399 163 N HA 0.275 5.015 4.740 -0.001 0.000 0.280 163 N C -1.775 173.765 175.510 0.051 0.000 1.008 163 N CA -0.500 52.644 53.050 0.157 0.000 0.894 163 N CB 1.200 39.786 38.487 0.164 0.000 1.273 163 N HN 0.873 nan 8.380 nan 0.000 0.486 164 W N 3.521 124.934 121.300 0.189 0.000 2.599 164 W HA 0.438 5.098 4.660 -0.000 0.000 0.396 164 W C 0.310 176.890 176.519 0.102 0.000 0.944 164 W CA -0.330 57.124 57.345 0.182 0.000 2.042 164 W CB 0.168 29.733 29.460 0.174 0.000 1.184 164 W HN 0.240 nan 8.180 nan 0.000 0.604 165 L N 2.677 124.016 121.223 0.192 0.000 2.559 165 L HA -0.113 4.227 4.340 -0.001 0.000 0.282 165 L C 0.816 177.626 176.870 -0.100 0.000 1.232 165 L CA 0.514 55.354 54.840 0.001 0.000 0.885 165 L CB 0.142 42.131 42.059 -0.117 0.000 1.131 165 L HN 0.237 nan 8.230 nan 0.000 0.498 166 N N 0.491 118.947 118.700 -0.407 0.000 2.708 166 N HA -0.160 4.580 4.740 -0.001 0.000 0.251 166 N C -0.359 174.840 175.510 -0.517 0.000 1.123 166 N CA 1.265 53.851 53.050 -0.773 0.000 0.739 166 N CB -1.268 37.050 38.487 -0.282 0.000 1.113 166 N HN 0.649 nan 8.380 nan 0.000 0.561 167 T N -0.196 114.217 114.554 -0.235 0.000 2.807 167 T HA 0.351 4.701 4.350 -0.001 0.000 0.279 167 T C 0.189 175.125 174.700 0.395 0.000 0.993 167 T CA -0.435 61.780 62.100 0.192 0.000 0.970 167 T CB 2.178 71.285 68.868 0.397 0.000 0.950 167 T HN 0.133 nan 8.240 nan 0.000 0.441 168 S N 3.572 119.610 115.700 0.565 0.000 2.533 168 S HA 0.376 4.845 4.470 -0.001 0.000 0.282 168 S C 0.108 175.036 174.600 0.547 0.000 1.304 168 S CA -0.498 58.028 58.200 0.544 0.000 1.063 168 S CB -0.303 63.066 63.200 0.281 0.000 0.881 168 S HN 0.460 nan 8.310 nan 0.000 0.493 172 L N 1.283 122.456 121.223 -0.084 0.000 2.439 172 L HA 0.578 4.918 4.340 -0.001 0.000 0.261 172 L C -0.646 176.056 176.870 -0.279 0.000 1.153 172 L CA -0.607 54.051 54.840 -0.303 0.000 0.808 172 L CB 1.332 43.027 42.059 -0.606 0.000 1.126 172 L HN 0.010 nan 8.230 nan 0.000 0.460 173 D N 0.573 120.877 120.400 -0.160 0.000 2.454 173 D HA 0.217 4.857 4.640 -0.001 0.000 0.247 173 D C 0.009 176.393 176.300 0.139 0.000 1.129 173 D CA -0.356 53.610 54.000 -0.057 0.000 0.877 173 D CB 0.817 41.606 40.800 -0.018 0.000 1.082 173 D HN 0.163 nan 8.370 nan 0.000 0.537 174 F N 1.366 121.240 119.950 -0.127 0.000 2.776 174 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 174 F C 2.508 178.301 175.800 -0.012 0.000 1.116 174 F CA 0.165 58.120 58.000 -0.076 0.000 1.375 174 F CB -0.628 38.350 39.000 -0.036 0.000 1.109 174 F HN 0.394 nan 8.300 nan 0.000 0.585 175 S N 0.477 116.261 115.700 0.141 0.000 2.442 175 S HA -0.219 4.251 4.470 -0.001 0.000 0.236 175 S C 1.511 176.127 174.600 0.025 0.000 1.007 175 S CA 1.067 59.299 58.200 0.053 0.000 0.965 175 S CB -0.742 62.468 63.200 0.017 0.000 0.773 175 S HN 0.669 nan 8.310 nan 0.000 0.504 176 Q N 0.524 120.348 119.800 0.040 0.000 2.320 176 Q HA 0.318 4.658 4.340 -0.001 0.000 0.201 176 Q C -0.041 175.966 176.000 0.012 0.000 0.910 176 Q CA -0.224 55.593 55.803 0.022 0.000 0.946 176 Q CB -0.075 28.681 28.738 0.030 0.000 1.062 176 Q HN 0.453 nan 8.270 nan 0.000 0.503 177 N N 1.231 119.936 118.700 0.008 0.000 2.653 177 N HA 0.378 5.118 4.740 -0.001 0.000 0.294 177 N C -0.770 174.714 175.510 -0.044 0.000 1.305 177 N CA -0.063 52.969 53.050 -0.030 0.000 0.827 177 N CB 1.978 40.406 38.487 -0.098 0.000 1.415 177 N HN 0.186 nan 8.380 nan 0.000 0.546 178 T N -1.784 112.739 114.554 -0.052 0.000 2.893 178 T HA 0.796 5.146 4.350 -0.001 0.000 0.291 178 T C -0.887 173.812 174.700 -0.001 0.000 1.028 178 T CA -0.759 61.279 62.100 -0.102 0.000 0.995 178 T CB 0.789 69.597 68.868 -0.100 0.000 1.051 178 T HN 0.446 nan 8.240 nan 0.000 0.470 179 F N -0.736 119.125 119.950 -0.149 0.000 2.622 179 F HA 0.621 5.147 4.527 -0.001 0.000 0.318 179 F C 0.428 176.114 175.800 -0.189 0.000 1.135 179 F CA -1.146 56.750 58.000 -0.174 0.000 1.015 179 F CB 1.064 39.940 39.000 -0.207 0.000 1.275 179 F HN 0.558 nan 8.300 nan 0.000 0.457 180 E N 1.805 121.978 120.200 -0.045 0.000 2.152 180 E HA 0.004 4.354 4.350 -0.001 0.000 0.192 180 E C 0.157 176.617 176.600 -0.234 0.000 0.983 180 E CA 1.187 57.513 56.400 -0.125 0.000 0.818 180 E CB 0.180 29.838 29.700 -0.070 0.000 0.758 180 E HN 0.657 nan 8.360 nan 0.000 0.467 181 R N -0.755 119.635 120.500 -0.183 0.000 2.728 181 R HA 0.525 4.865 4.340 -0.001 0.000 0.274 181 R C -1.835 174.352 176.300 -0.189 0.000 1.032 181 R CA -0.970 54.759 56.100 -0.618 0.000 0.866 181 R CB 0.747 30.815 30.300 -0.386 0.000 1.263 181 R HN 0.001 nan 8.270 nan 0.000 0.475 182 L N -2.730 118.425 121.223 -0.113 0.000 2.838 182 L HA 0.670 5.010 4.340 -0.001 0.000 0.266 182 L C -1.155 175.928 176.870 0.356 0.000 1.040 182 L CA -0.663 54.225 54.840 0.079 0.000 0.906 182 L CB 1.755 43.724 42.059 -0.150 0.000 1.501 182 L HN 0.666 nan 8.230 nan 0.000 0.407 183 T N 1.908 116.654 114.554 0.319 0.000 2.794 183 T HA 0.839 5.189 4.350 -0.001 0.000 0.280 183 T C -0.830 174.094 174.700 0.373 0.000 0.987 183 T CA -0.001 62.260 62.100 0.268 0.000 0.993 183 T CB 0.649 69.586 68.868 0.116 0.000 0.939 183 T HN 0.676 nan 8.240 nan 0.000 0.449 184 F N -0.664 119.372 119.950 0.144 0.000 2.715 184 F HA 0.806 5.333 4.527 -0.001 0.000 0.318 184 F C -0.664 175.184 175.800 0.080 0.000 1.141 184 F CA -1.362 56.719 58.000 0.135 0.000 0.950 184 F CB 0.942 40.004 39.000 0.104 0.000 1.374 184 F HN 0.285 nan 8.300 nan 0.000 0.477 185 S N 2.275 118.078 115.700 0.171 0.000 2.429 185 S HA 0.344 4.813 4.470 -0.001 0.000 0.302 185 S C -2.072 172.748 174.600 0.368 0.000 1.115 185 S CA -0.978 57.289 58.200 0.111 0.000 1.095 185 S CB 1.506 64.744 63.200 0.064 0.000 0.987 185 S HN 0.503 nan 8.310 nan 0.000 0.474 186 P HA -0.130 nan 4.420 nan 0.000 0.217 186 P C 0.736 178.197 177.300 0.268 0.000 1.151 186 P CA 1.117 64.403 63.100 0.311 0.000 0.849 186 P CB 0.109 31.894 31.700 0.141 0.000 0.787 187 N N -2.449 116.403 118.700 0.254 0.000 2.521 187 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 187 N C 0.416 175.937 175.510 0.018 0.000 1.146 187 N CA 0.686 53.802 53.050 0.111 0.000 0.893 187 N CB -0.338 38.170 38.487 0.034 0.000 0.975 187 N HN 0.332 nan 8.380 nan 0.000 0.451 188 Y N -0.937 119.433 120.300 0.118 0.000 2.557 188 Y HA 0.258 4.808 4.550 -0.000 0.000 0.247 188 Y C 1.393 177.341 175.900 0.080 0.000 1.164 188 Y CA -0.398 57.768 58.100 0.110 0.000 1.218 188 Y CB 0.335 38.887 38.460 0.154 0.000 1.210 188 Y HN -0.073 nan 8.280 nan 0.000 0.529 189 L N -0.732 120.605 121.223 0.190 0.000 2.202 189 L HA 0.181 4.520 4.340 -0.001 0.000 0.205 189 L C 1.177 178.023 176.870 -0.039 0.000 1.083 189 L CA 0.788 55.649 54.840 0.036 0.000 0.790 189 L CB -0.297 41.772 42.059 0.017 0.000 0.942 189 L HN 0.016 nan 8.230 nan 0.000 0.452 190 S N -0.210 115.484 115.700 -0.010 0.000 2.563 190 S HA 0.348 4.818 4.470 -0.001 0.000 0.294 190 S C 1.216 175.792 174.600 -0.041 0.000 1.279 190 S CA 0.695 58.877 58.200 -0.031 0.000 1.069 190 S CB -0.141 63.046 63.200 -0.022 0.000 0.828 190 S HN 0.935 nan 8.310 nan 0.000 0.497 191 G N 2.852 111.619 108.800 -0.056 0.000 2.176 191 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.232 191 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.232 191 G C -0.015 174.830 174.900 -0.092 0.000 0.986 191 G CA 0.202 45.271 45.100 -0.052 0.000 0.643 191 G HN 0.870 nan 8.290 nan 0.000 0.522 195 T N -1.415 113.129 114.554 -0.016 0.000 2.828 195 T HA 0.559 4.909 4.350 -0.001 0.000 0.290 195 T C -1.663 173.016 174.700 -0.035 0.000 1.019 195 T CA -0.789 61.289 62.100 -0.038 0.000 1.031 195 T CB 1.108 69.934 68.868 -0.069 0.000 1.001 195 T HN 0.646 nan 8.240 nan 0.000 0.531 196 P HA -0.077 nan 4.420 nan 0.000 0.216 196 P C 1.295 178.581 177.300 -0.023 0.000 1.153 196 P CA 1.044 64.130 63.100 -0.022 0.000 0.858 196 P CB 0.046 31.734 31.700 -0.020 0.000 0.789 197 E N -0.412 119.760 120.200 -0.046 0.000 2.077 197 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 197 E C 2.178 178.744 176.600 -0.056 0.000 0.989 197 E CA 1.275 57.643 56.400 -0.054 0.000 0.800 197 E CB -0.790 28.857 29.700 -0.089 0.000 0.746 197 E HN 0.383 nan 8.360 nan 0.000 0.452 198 Q N -0.162 119.567 119.800 -0.118 0.000 2.084 198 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 198 Q C 2.223 178.291 176.000 0.113 0.000 0.978 198 Q CA 1.390 57.130 55.803 -0.105 0.000 0.844 198 Q CB -0.229 28.403 28.738 -0.176 0.000 0.898 198 Q HN 0.317 nan 8.270 nan 0.000 0.426 199 A N 0.987 123.837 122.820 0.050 0.000 1.933 199 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 199 A C 2.002 179.613 177.584 0.045 0.000 1.175 199 A CA 1.075 53.135 52.037 0.039 0.000 0.628 199 A CB -0.475 18.529 19.000 0.006 0.000 0.814 199 A HN 0.248 nan 8.150 nan 0.000 0.444 200 I N -1.404 119.196 120.570 0.050 0.000 2.179 200 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 200 I C 2.388 178.555 176.117 0.083 0.000 1.088 200 I CA 1.667 62.998 61.300 0.051 0.000 1.357 200 I CB -1.518 36.508 38.000 0.044 0.000 1.051 200 I HN 0.583 nan 8.210 nan 0.000 0.409 201 Y N 1.934 122.266 120.300 0.054 0.000 2.081 201 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 201 Y C 2.531 178.526 175.900 0.160 0.000 1.163 201 Y CA 1.842 60.012 58.100 0.117 0.000 1.135 201 Y CB -0.634 37.930 38.460 0.172 0.000 0.970 201 Y HN 0.037 nan 8.280 nan 0.000 0.498 202 L N -0.196 121.017 121.223 -0.017 0.000 2.046 202 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 202 L C 2.837 179.671 176.870 -0.061 0.000 1.077 202 L CA 1.172 55.942 54.840 -0.116 0.000 0.747 202 L CB -1.133 40.845 42.059 -0.136 0.000 0.896 202 L HN 0.367 nan 8.230 nan 0.000 0.432 203 A N 0.426 123.224 122.820 -0.037 0.000 1.883 203 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 203 A C 2.556 180.123 177.584 -0.028 0.000 1.186 203 A CA 2.311 54.340 52.037 -0.014 0.000 0.624 203 A CB -0.816 18.181 19.000 -0.005 0.000 0.822 203 A HN 0.540 nan 8.150 nan 0.000 0.444 204 S N 0.049 115.708 115.700 -0.069 0.000 2.383 204 S HA 0.074 4.543 4.470 -0.001 0.000 0.227 204 S C 2.050 176.592 174.600 -0.096 0.000 1.026 204 S CA 1.262 59.421 58.200 -0.068 0.000 0.981 204 S CB -0.667 62.501 63.200 -0.053 0.000 0.818 204 S HN 0.954 nan 8.310 nan 0.000 0.472 205 A N 1.508 124.216 122.820 -0.186 0.000 2.067 205 A HA 0.267 4.587 4.320 -0.001 0.000 0.219 205 A C 2.125 179.698 177.584 -0.018 0.000 1.158 205 A CA 0.939 52.898 52.037 -0.130 0.000 0.661 205 A CB -0.713 18.205 19.000 -0.137 0.000 0.801 205 A HN 0.565 nan 8.150 nan 0.000 0.452 206 L N -1.442 119.815 121.223 0.056 0.000 2.599 206 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 206 L C 1.665 178.543 176.870 0.014 0.000 1.141 206 L CA 0.630 55.508 54.840 0.063 0.000 0.877 206 L CB -0.052 42.067 42.059 0.100 0.000 1.009 206 L HN 0.574 nan 8.230 nan 0.000 0.447 207 G N -0.192 108.604 108.800 -0.006 0.000 2.163 207 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.213 207 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.213 207 G C 0.187 175.085 174.900 -0.003 0.000 0.991 207 G CA -0.525 44.570 45.100 -0.008 0.000 0.653 207 G HN 0.149 nan 8.290 nan 0.000 0.518 208 L N 1.146 122.369 121.223 -0.001 0.000 2.453 208 L HA 0.397 4.737 4.340 -0.001 0.000 0.272 208 L C 0.741 177.611 176.870 -0.000 0.000 1.182 208 L CA -0.438 54.402 54.840 0.000 0.000 0.858 208 L CB 1.312 43.372 42.059 0.002 0.000 1.120 208 L HN -0.038 nan 8.230 nan 0.000 0.474 209 V N 5.901 125.816 119.914 0.002 0.000 2.334 209 V HA 0.296 4.416 4.120 -0.001 0.000 0.267 209 V C 0.305 176.403 176.094 0.006 0.000 1.040 209 V CA -0.170 62.133 62.300 0.004 0.000 0.866 209 V CB 0.820 32.645 31.823 0.004 0.000 1.019 209 V HN 0.458 nan 8.190 nan 0.000 0.468 210 I N 5.067 125.642 120.570 0.008 0.000 2.336 210 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 210 I C 1.113 177.236 176.117 0.010 0.000 0.991 210 I CA -0.275 61.030 61.300 0.009 0.000 1.227 210 I CB 1.984 39.991 38.000 0.011 0.000 1.366 210 I HN 0.669 nan 8.210 nan 0.000 0.466 211 T N 0.000 114.559 114.554 0.008 0.000 3.816 211 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 211 T CA 0.000 62.105 62.100 0.008 0.000 1.349 211 T CB 0.000 68.872 68.868 0.006 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658